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+ 0.000000000000000E+000 0.000000000000000E+000
+ 0.400000000000000 3.97000000000000 -3.100000000000000E-002
+ 0.152000000000000 -0.899999976158142 0.270000000000000
+ 0.130000000000000 14.5500000000000 5.000000000000000E-002
+ 2.25000000000000 2.05000000000000 2.45000000000000
+ 0.557000000000000 0.636000000000000
+ 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
+ 0.000000000000000E+000
+ 5.01000000000000 35.2650000000000 32.8210000000000
+ 0.000000000000000E+000 0.000000000000000E+000
+ 0.000000000000000E+000 0.000000000000000E+000
+ 0.600000000000000 3.53000000000000 -0.115000000000000
+ -0.128000000000000 -0.899999976158142 7.000000000000000E-003
+ 0.280000000000000 14.5700000000000 3.000000000000000E-002
+ 2.29000000000000 1.77000000000000 2.11000000000000
+ 0.685000000000000 0.328000000000000
+ 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
+ 0.000000000000000E+000
+ 3.24000000000000 35.3430000000000 33.7580000000000
+ 0.000000000000000E+000 0.000000000000000E+000
+ 0.000000000000000E+000 0.000000000000000E+000
+ 0.800000000000000 3.51000000000000 -0.209000000000000
+ -3.300000000000000E-002 -0.899999976158142 -3.000000000000000E-004
+ 0.320000000000000 14.6000000000000 4.000000000000000E-002
+ 2.24000000000000 1.87000000000000 2.23000000000000
+ 0.642000000000000 0.209000000000000
+ 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
+ 0.000000000000000E+000
+ 1.800000000000000E-002 35.2840000000000 32.6780000000000
+ 0.000000000000000E+000 0.000000000000000E+000
+ 0.000000000000000E+000 0.000000000000000E+000
+ 0.800000000000000 3.68000000000000 -7.000000000000001E-002
+ -0.158000000000000 -0.745000000000000 -6.000000000000000E-002
+ 0.280000000000000 14.2600000000000 0.170000000000000
+ 2.31000000000000 1.95000000000000 2.33000000000000
+ 0.662000000000000 0.190000000000000
+ 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
+ 0.000000000000000E+000
+ 0.148000000000000 29.3300000000000 0.755000000000000
+ 0.000000000000000E+000 0.000000000000000E+000
+ 0.000000000000000E+000 0.000000000000000E+000
+ 0.600000000000000 3.68000000000000 -0.121000000000000
+ -9.000000000000000E-002 -0.899999976158142 4.100000000000000E-002
+ 0.250000000000000 14.6800000000000 8.000000000000000E-002
+ 2.16000000000000 1.81000000000000 2.15000000000000
+ 0.714000000000000 0.302000000000000
+ 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
+ 0.000000000000000E+000
+ 1.38400000000000 33.4370000000000 21.9060000000000
+ 0.000000000000000E+000 0.000000000000000E+000
+ 0.000000000000000E+000 0.000000000000000E+000
+ 0.600000000000000 3.68000000000000 -0.121000000000000
+ -9.000000000000000E-002 -0.899999976158142 4.100000000000000E-002
+ 0.250000000000000 14.6800000000000 8.000000000000000E-002
+ 2.16000000000000 1.81000000000000 2.15000000000000
+ 0.714000000000000 0.302000000000000
+ 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
+ 0.000000000000000E+000
+ 1.38400000000000 33.4370000000000 21.9060000000000
+ 0.000000000000000E+000 0.000000000000000E+000
+ 0.000000000000000E+000 0.000000000000000E+000
--- /dev/null
+2
+3.448E+00 3.234E+00 5.968E-01 6.212E-01 2.786E-01 4.409E-01 -1.058E-01 0.475E+00 -0.001E+00 0.000E+00 2.992E-02 2.992E-02 ! A-A
+3.271E+00 3.215E+00 6.358E-01 6.656E-01 3.303E-01 4.624E-01 -2.033E-01 0.086E+00 -0.001E+00 0.000E+00 2.992E-02 3.054E-02 ! A-G
+2.851E+00 3.251E+00 5.841E-01 6.552E-01 2.830E-01 4.741E-01 -6.024E-02 0.840E+00 -0.001E+00 0.000E+00 2.992E-02 5.985E-02 ! A-C
+3.448E+00 3.125E+00 6.956E-01 6.481E-01 4.801E-01 5.648E-01 0.000E+00 0.000E+00 -0.820E+00 0.000E+00 2.992E-02 1.461E-01 ! A-T
+3.448E+00 3.125E+00 6.956E-01 6.481E-01 4.801E-01 5.648E-01 0.000E+00 0.000E+00 -0.820E+00 0.000E+00 2.992E-02 1.461E-01 ! A-U
+3.794E+00 3.168E+00 6.424E-01 6.696E-01 3.915E-01 4.515E-01 -7.988E-02 0.000E+00 -0.228E+00 0.000E+00 3.054E-02 3.054E-02 ! G-G
+3.332E+00 3.130E+00 6.468E-01 6.698E-01 3.557E-01 4.221E-01 0.000E+00 0.000E+00 -2.200E+00 0.000E+00 3.054E-02 5.985E-02 ! G-C
+2.906E+00 3.214E+00 6.287E-01 6.616E-01 3.386E-01 4.956E-01 -2.259E-01 0.000E+00 -0.007E+00 0.000E+00 3.054E-02 1.461E-01 ! G-T
+2.906E+00 3.214E+00 6.287E-01 6.616E-01 3.386E-01 4.956E-01 -2.259E-01 0.000E+00 -0.007E+00 0.000E+00 3.054E-02 1.461E-01 ! G-U
+2.366E+00 3.241E+00 6.939E-01 7.101E-01 3.766E-01 5.576E-01 0.000E-13 0.968E+00 -0.001E+00 0.000E+00 5.985E-02 5.985E-02 ! C-C
+3.068E+00 3.248E+00 5.086E-01 5.928E-01 2.417E-01 4.332E-01 0.000E-16 0.714E+00 -0.001E+00 0.000E+00 5.985E-02 1.461E-01 ! C-T
+3.068E+00 3.248E+00 5.086E-01 5.928E-01 2.417E-01 4.332E-01 0.000E-16 0.714E+00 -0.001E+00 0.000E+00 5.985E-02 1.461E-01 ! C-U
+2.864E+00 3.188E+00 6.657E-01 6.873E-01 4.198E-01 4.553E-01 0.000E-15 0.525E+00 -0.001E+00 0.000E+00 1.461E-01 1.461E-01 ! T-T
+2.864E+00 3.188E+00 6.657E-01 6.873E-01 4.198E-01 4.553E-01 0.000E-15 0.525E+00 -0.001E+00 0.000E+00 1.461E-01 1.461E-01 ! T-U
+2.864E+00 3.188E+00 6.657E-01 6.873E-01 4.198E-01 4.553E-01 0.000E-15 0.525E+00 -0.001E+00 0.000E+00 1.461E-01 1.461E-01 ! U-U
+
+
+
+*****************************************************************************************************************************************
+*epsi0 sigma0 chi1 chi2 chip1 chip2 Dij Aij Bij Cij d1 d2 *
+* Thymine parameters was used for temperarilly instead of Uridine! *
+*****************************************************************************************************************************************
--- /dev/null
+2
+3.448E+00 3.234E+00 5.968E-01 6.212E-01 2.786E-01 4.409E-01 -7.000E-05 3.410E+00 -7.000E-05 0.000E+00 2.992E-02 2.992E-02 ! A-A
+3.271E+00 3.215E+00 6.358E-01 6.656E-01 3.303E-01 4.624E-01 -7.000E-05 3.170E-01 -0.898E+00 0.000E+00 2.992E-02 3.054E-02 ! A-G
+2.851E+00 3.251E+00 5.841E-01 6.552E-01 2.830E-01 4.741E-01 -2.110E-01 1.730E+00 -7.000E-05 0.000E+00 2.992E-02 5.985E-02 ! A-C
+3.448E+00 3.125E+00 6.956E-01 6.481E-01 4.801E-01 5.648E-01 -1.760E-01 0.250E+00 -1.320E+00 0.000E+00 2.992E-02 1.461E-01 ! A-T
+3.448E+00 3.125E+00 6.956E-01 6.481E-01 4.801E-01 5.648E-01 0.000E+00 0.000E+00 -0.820E+00 0.000E+00 2.992E-02 1.461E-01 ! A-U
+3.794E+00 3.168E+00 6.424E-01 6.696E-01 3.915E-01 4.515E-01 -2.670E-01 2.490E+00 -7.000E-05 0.000E+00 3.054E-02 3.054E-02 ! G-G
+3.332E+00 3.130E+00 6.468E-01 6.698E-01 3.557E-01 4.221E-01 -7.000E-05 0.818E+00 -1.730E+00 0.000E+00 3.054E-02 5.985E-02 ! G-C
+2.906E+00 3.214E+00 6.287E-01 6.616E-01 3.386E-01 4.956E-01 -4.750E-01 -0.102E+00 -0.862E+00 0.000E+00 3.054E-02 1.461E-01 ! G-T
+2.906E+00 3.214E+00 6.287E-01 6.616E-01 3.386E-01 4.956E-01 -4.950E-01 0.000E+00 -0.007E+00 0.000E+00 3.054E-02 1.461E-01 ! G-U
+2.366E+00 3.241E+00 6.939E-01 7.101E-01 3.766E-01 5.576E-01 -4.950E-01 0.224E+00 -7.001E-05 0.000E+00 5.985E-02 5.985E-02 ! C-C
+3.068E+00 3.248E+00 5.086E-01 5.928E-01 2.417E-01 4.332E-01 -7.000E-05 1.170E+00 -0.517E+00 0.000E+00 5.985E-02 1.461E-01 ! C-T
+3.068E+00 3.248E+00 5.086E-01 5.928E-01 2.417E-01 4.332E-01 0.000E-16 0.714E+00 -0.001E+00 0.000E+00 5.985E-02 1.461E-01 ! C-U
+2.864E+00 3.188E+00 6.657E-01 6.873E-01 4.198E-01 4.553E-01 -1.680E-01 0.708E+00 -7.001E-05 0.000E+00 1.461E-01 1.461E-01 ! T-T
+2.864E+00 3.188E+00 6.657E-01 6.873E-01 4.198E-01 4.553E-01 0.000E-15 0.525E+00 -0.001E+00 0.000E+00 1.461E-01 1.461E-01 ! T-U
+2.864E+00 3.188E+00 6.657E-01 6.873E-01 4.198E-01 4.553E-01 0.000E-15 0.525E+00 -0.001E+00 0.000E+00 1.461E-01 1.461E-01 ! U-U
+
+
+
+*****************************************************************************************************************************************
+*epsi0 sigma0 chi1 chi2 chip1 chip2 Dij Aij Bij Cij d1 d2 *
+* Thymine parameters was used for temperarilly instead of Uridine! *
+*****************************************************************************************************************************************
--- /dev/null
+5.77 20.0 99.0 33.0 5.0 ! sugar-sugar
+4.5 50.0 285.0 95.0 5.4 ! sugar-adenine
+4.6 50.0 302.0 100.7 5.0 ! sugar-guanine
+3.81 50.0 259.0 86.3 4.0 ! sugar-cytosine
+4.18 50.0 259.0 86.3 4.0 | sugar-thymine
+3.81 50.0 262.0 87.3 4.0 | sugar-uracil
0.0 0.0 0.0 1.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 C-Cl
0.0 0.0 0.0 1.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 T-Cl
0.0 0.0 0.0 1.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 U-Cl
+ 0.0 0.0 0.0 1.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 A-Zn
+ 0.0 0.0 0.0 1.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 G-Zn
+ 0.0 0.0 0.0 1.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 C-Zn
+ 0.0 0.0 0.0 1.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 T-Zn
+ 0.0 0.0 0.0 1.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 U-Zn
w1 w2 epslj pis1 sigma0 epsi0 chi1 chip1 sig b1 b2 b3 b4 chis1
2 0 0 0 0 0 0 2 0 0 2 2 2 2 -1 -1 2 1 1 0 0 0 0 0 -1 -1 -1
-23 23 1
-24 24 2
-39 39 1
-40 40 2
-35.5 35.5 -1
+23 3 1
+24 3 2
+39 3 1
+40 3 2
+35.5 3 -1
+65 3 2
5.69891E-02 3.17002E+00 4.95421E-01 0.00000E+00 8.09856E-01 0.00000E+00 5.95645E-01 5.61069E+00 2.58276E+00 5.23464E+00 4.42980E+00 0.00000E+00 4.14020E-01 0.00000E+00 1 0 0 0 0 4.12992E-02 0 0.00000E+00 0 0.00000E+00 0.00000E+00 0.00000E+00 0 1.00000E+00 7.55619E-02 -9.04131E+00 3.62811E-02 9.69329E-01 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 1.00000E+00 1.00000E+00 1.35052E+00 0.00000E+00
2.79444E+00 2.91727E+00 8.33501E-01 0.00000E+00 9.99999E-01 0.00000E+00 9.81661E-01 6.93235E+00 5.97322E-01 4.87889E+00 4.43795E+00 0.00000E+00 4.32100E-01 0.00000E+00 1 0 0 0 0 0.00000E+00 0 0.00000E+00 0 0.00000E+00 0.00000E+00 0.00000E+00 0 1.00000E+00 1.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 0.00000E+00
1.45596E+00 2.83670E+00 7.43295E-01 0.00000E+00 9.99920E-01 0.00000E+00 5.98655E-01 6.55996E+00 3.46739E-02 4.74838E+00 4.56099E+00 0.00000E+00 3.76099E-01 0.00000E+00 1 0 0 0 0 0.00000E+00 0 0.00000E+00 0 0.00000E+00 0.00000E+00 0.00000E+00 0 1.00000E+00 1.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 0.00000E+00
--- /dev/null
+1 1 -1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 !this is charge\r
+ Qda Qd Qa Q0 P5 P4 P3 P2 P1 Nda Nd Na N0 C5 C4 C3 C2 C1\r
+Qda 5.6 5.6 5.6 4.5 5.6 5.6 5.6 5.0 5.0 5.0 5.0 5.0 3.5 3.1 2.7 2.3 2.0 2.0 \r
+Qd 5.6 5.0 5.6 4.5 5.6 5.6 5.6 5.0 5.0 5.0 4.0 5.0 3.5 3.1 2.7 2.3 2.0 2.0 \r
+Qa 5.6 5.6 5.0 4.5 5.6 5.6 5.6 5.0 5.0 5.0 5.0 4.0 3.5 3.1 2.7 2.3 2.0 2.0 \r
+Q0 4.5 4.5 4.5 3.5 5.0 5.6 5.0 4.5 4.0 4.0 4.0 4.0 3.5 3.1 2.7 2.3 2.0 2.0 \r
+P5 5.6 5.6 5.6 5.0 5.6 5.6 5.6 5.6 5.6 5.0 5.0 5.0 3.5 3.1 2.7 2.7 2.3 2.0 \r
+P4 5.6 5.6 5.6 5.6 5.6 5.0 5.0 4.5 4.5 4.0 4.0 4.0 3.5 3.1 2.7 2.7 2.3 2.0 \r
+P3 5.6 5.6 5.6 5.0 5.6 5.0 5.0 4.5 4.5 4.5 4.5 4.5 3.5 3.5 3.1 3.1 2.7 2.3 \r
+P2 5.0 5.0 5.0 4.5 5.6 4.5 4.5 4.5 4.5 4.5 4.5 4.5 4.0 3.5 3.5 3.1 2.7 2.3 \r
+P1 5.0 5.0 5.0 4.0 5.6 4.5 4.5 4.5 4.5 4.5 4.5 4.5 4.0 3.5 3.5 3.5 3.1 2.7 \r
+Nda 5.0 5.0 5.0 4.0 5.0 4.0 4.5 4.5 4.5 4.5 4.5 4.5 3.5 3.5 3.1 2.7 2.7 2.7 \r
+Nd 5.0 4.0 5.0 4.0 5.0 4.0 4.5 4.5 4.5 4.5 4.0 4.5 3.5 3.5 3.1 2.7 2.7 2.7 \r
+Na 5.0 5.0 4.0 4.0 5.0 4.0 4.5 4.5 4.5 4.5 4.5 4.0 3.5 3.5 3.1 2.7 2.7 2.7 \r
+N0 3.5 3.5 3.5 3.5 3.5 3.5 3.5 4.0 4.0 3.5 3.5 3.5 3.5 3.5 3.5 3.5 3.1 2.7 \r
+C5 3.1 3.1 3.1 3.1 3.1 3.1 3.5 3.5 3.5 3.5 3.5 3.5 3.5 3.5 3.5 3.5 3.1 3.1 \r
+C4 2.7 2.7 2.7 2.7 2.7 2.7 3.1 3.5 3.5 3.1 3.1 3.1 3.5 3.5 3.5 3.5 3.1 3.1 \r
+C3 2.3 2.3 2.3 2.3 2.7 2.7 3.1 3.1 3.5 2.7 2.7 2.7 3.5 3.5 3.5 3.5 3.5 3.5 \r
+C2 2.0 2.0 2.0 2.0 2.3 2.3 2.7 2.7 3.1 2.7 2.7 2.7 3.1 3.1 3.1 3.5 3.5 3.5 \r
+C1 2.0 2.0 2.0 2.0 2.0 2.0 2.3 2.3 2.7 2.7 2.7 2.7 2.7 3.1 3.1 3.5 3.5 3.5 \r
+ Qda Qd Qa Q0 P5 P4 P3 P2 P1 Nda Nd Na N0 C5 C4 C3 C2 C1\r
+Qda 0.47 0.47 0.47 0.49 0.47 0.47 0.47 0.48 0.48 0.48 0.48 0.48 0.51 0.52 0.53 0.54 0.62 0.62 \r
+Qd 0.47 0.48 0.47 0.49 0.47 0.47 0.47 0.48 0.48 0.48 0.50 0.48 0.51 0.52 0.53 0.54 0.62 0.62 \r
+Qa 0.47 0.47 0.48 0.49 0.47 0.47 0.47 0.48 0.48 0.48 0.48 0.50 0.51 0.52 0.53 0.54 0.62 0.62 \r
+Q0 0.49 0.49 0.49 0.51 0.48 0.47 0.48 0.49 0.50 0.50 0.50 0.50 0.51 0.52 0.53 0.54 0.62 0.62 \r
+P5 0.47 0.47 0.47 0.48 0.47 0.47 0.47 0.47 0.47 0.48 0.48 0.48 0.51 0.52 0.53 0.53 0.54 0.55 \r
+P4 0.47 0.47 0.47 0.47 0.47 0.48 0.48 0.49 0.49 0.50 0.50 0.50 0.51 0.52 0.53 0.53 0.54 0.55 \r
+P3 0.47 0.47 0.47 0.48 0.47 0.48 0.48 0.49 0.49 0.49 0.49 0.49 0.51 0.51 0.52 0.52 0.53 0.54 \r
+P2 0.48 0.48 0.48 0.49 0.47 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.50 0.51 0.51 0.52 0.53 0.54 \r
+P1 0.48 0.48 0.48 0.50 0.47 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.50 0.51 0.51 0.51 0.52 0.53 \r
+Nda 0.48 0.48 0.48 0.50 0.48 0.50 0.49 0.49 0.49 0.49 0.49 0.49 0.51 0.51 0.52 0.53 0.53 0.53 \r
+Nd 0.48 0.50 0.48 0.50 0.48 0.50 0.49 0.49 0.49 0.49 0.50 0.49 0.51 0.51 0.52 0.53 0.53 0.53 \r
+Na 0.48 0.48 0.50 0.50 0.48 0.50 0.49 0.49 0.49 0.49 0.49 0.50 0.51 0.51 0.52 0.53 0.53 0.53 \r
+N0 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.50 0.50 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.52 0.53 \r
+C5 0.52 0.52 0.52 0.52 0.52 0.52 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.52 0.52 \r
+C4 0.53 0.53 0.53 0.53 0.53 0.53 0.52 0.51 0.51 0.52 0.52 0.52 0.51 0.51 0.51 0.51 0.52 0.52 \r
+C3 0.54 0.54 0.54 0.54 0.53 0.53 0.52 0.52 0.51 0.53 0.53 0.53 0.51 0.51 0.51 0.51 0.51 0.51 \r
+C2 0.62 0.62 0.62 0.62 0.54 0.54 0.53 0.53 0.52 0.53 0.53 0.53 0.52 0.52 0.52 0.51 0.51 0.51 \r
+C1 0.62 0.62 0.62 0.62 0.55 0.55 0.54 0.54 0.53 0.53 0.53 0.53 0.53 0.52 0.52 0.51 0.51 0.51 \r
--- /dev/null
+ Qda Qd Qa Q0 P5 P4 P3 P2 P1 Nda Nd Na N0 C5 C4 C3 C2 C1\r
+Qda 0.45 0.45 0.45 0.45 0.45 0.45 0.45 0.45 0.45 0.45 0.45 0.45 0.45 0.48 0.48 0.48 0.48 0.48\r
+Qd 0.45 0.45 0.45 0.45 0.45 0.45 0.45 0.45 0.45 0.45 0.45 0.45 0.45 0.48 0.48 0.48 0.48 0.48\r
+Qa 0.45 0.45 0.45 0.45 0.45 0.45 0.45 0.45 0.45 0.45 0.45 0.45 0.45 0.48 0.48 0.48 0.48 0.48\r
+Q0 0.45 0.45 0.45 0.45 0.45 0.45 0.45 0.45 0.45 0.45 0.45 0.45 0.45 0.48 0.48 0.48 0.48 0.48\r
+P5 0.45 0.45 0.45 0.45 0.45 0.45 0.45 0.45 0.45 0.45 0.45 0.45 0.45 0.48 0.48 0.48 0.48 0.48\r
+P4 0.45 0.45 0.45 0.45 0.45 0.45 0.45 0.45 0.45 0.45 0.45 0.45 0.45 0.48 0.48 0.48 0.48 0.48\r
+P3 0.45 0.45 0.45 0.45 0.45 0.45 0.45 0.45 0.45 0.45 0.45 0.45 0.45 0.48 0.48 0.48 0.48 0.48\r
+P2 0.45 0.45 0.45 0.45 0.45 0.45 0.45 0.45 0.45 0.45 0.45 0.45 0.45 0.48 0.48 0.48 0.48 0.48\r
+P1 0.45 0.45 0.45 0.45 0.45 0.45 0.45 0.45 0.45 0.45 0.45 0.45 0.45 0.48 0.48 0.48 0.48 0.48\r
+Nda 0.45 0.45 0.45 0.45 0.45 0.45 0.45 0.45 0.45 0.45 0.45 0.45 0.45 0.48 0.48 0.48 0.48 0.48\r
+Nd 0.45 0.45 0.45 0.45 0.45 0.45 0.45 0.45 0.45 0.45 0.45 0.45 0.45 0.48 0.48 0.48 0.48 0.48\r
+Na 0.45 0.45 0.45 0.45 0.45 0.45 0.45 0.45 0.45 0.45 0.45 0.45 0.45 0.48 0.48 0.48 0.48 0.48\r
+N0 0.45 0.45 0.45 0.45 0.45 0.45 0.45 0.45 0.45 0.45 0.45 0.45 0.45 0.48 0.48 0.48 0.48 0.48\r
+C5 0.48 0.48 0.48 0.48 0.48 0.48 0.48 0.48 0.48 0.48 0.48 0.48 0.48 0.48 0.48 0.48 0.48 0.48\r
+C4 0.48 0.48 0.48 0.48 0.48 0.48 0.48 0.48 0.48 0.48 0.48 0.48 0.48 0.48 0.48 0.48 0.48 0.48\r
+C3 0.48 0.48 0.48 0.48 0.48 0.48 0.48 0.48 0.48 0.48 0.48 0.48 0.48 0.48 0.48 0.48 0.48 0.48\r
+C2 0.48 0.48 0.48 0.48 0.48 0.48 0.48 0.48 0.48 0.48 0.48 0.48 0.48 0.48 0.48 0.48 0.48 0.48\r
+C1 0.48 0.48 0.48 0.48 0.48 0.48 0.48 0.48 0.48 0.48 0.48 0.48 0.48 0.48 0.48 0.48 0.48 0.48\r
+\r
--- /dev/null
+ Qda Qd Qa Q0 P5 P4 P3 P2 P1 Nda Nd Na N0 C5 C4 C3 C2 C1\r
+Qda 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47\r
+Qd 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47\r
+Qa 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47\r
+Q0 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47\r
+P5 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47\r
+P4 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47\r
+P3 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47\r
+P2 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47\r
+P1 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47\r
+Nda 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47\r
+Nd 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47\r
+Na 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.37 0.47 0.47 0.47 0.47 0.47 0.47\r
+N0 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47\r
+C5 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47\r
+C4 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47\r
+C3 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47\r
+C2 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47\r
+C1 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47\r
--- /dev/null
+1 1 -1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 !this is charge\r
+ Qda Qd Qa Q0 P5 P4 P3 P2 P1 Nda Nd Na N0 C5 C4 C3 C2 C1\r
+Qda 2.7 2.7 2.7 2.0 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 2.0 2.0\r
+Qd 2.7 2.3 2.7 2.0 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 2.0 2.0\r
+Qa 2.7 2.7 2.3 2.0 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 2.0 2.0\r
+Q0 2.0 2.0 2.0 2.0 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 2.0 2.0\r
+P5 0.5 0.5 0.5 0.5 3.1 3.1 3.1 3.1 1.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5\r
+P4 0.5 0.5 0.5 0.5 3.1 2.7 2.7 2.3 1.5 1.0 1.0 1.0 1.0 1.0 1.0 1.0 0.5 0.5\r
+P3 0.5 0.5 0.5 0.5 3.1 2.7 2.7 2.3 1.5 1.0 1.0 1.0 1.5 1.5 1.5 1.5 1.5 1.0\r
+P2 0.5 0.5 0.5 0.5 3.1 2.3 2.3 2.3 2.0 1.0 1.0 1.0 2.0 2.7 2.7 2.3 2.0 1.5\r
+P1 0.5 0.5 0.5 0.5 1.5 1.5 1.5 2.0 2.3 2.3 2.3 2.3 2.3 2.7 2.7 2.7 2.7 2.3\r
+Nda 0.5 0.5 0.5 0.5 0.5 1.0 1.0 1.0 2.3 2.7 2.7 2.7 2.3 2.7 2.7 2.7 2.7 2.7\r
+Nd 0.5 0.5 0.5 0.5 0.5 1.0 1.0 1.0 2.3 2.7 2.3 2.7 2.3 2.7 2.7 2.7 2.7 2.7\r
+Na 0.5 0.5 0.5 0.5 0.5 1.0 1.0 1.0 2.3 2.7 2.7 2.3 2.3 2.7 2.7 2.7 2.7 2.7\r
+N0 0.5 0.5 0.5 0.5 0.5 1.0 1.5 2.0 2.3 2.3 2.3 2.3 3.1 3.1 3.5 3.5 3.5 3.5\r
+C5 0.5 0.5 0.5 0.5 0.5 1.0 1.5 2.7 2.7 2.7 2.7 2.7 3.1 4.0 4.0 4.0 4.0 4.0\r
+C4 0.5 0.5 0.5 0.5 0.5 1.0 1.5 2.7 2.7 2.7 2.7 2.7 3.5 4.0 4.5 4.5 4.0 4.0\r
+C3 0.5 0.5 0.5 0.5 0.5 1.0 1.5 2.3 2.7 2.7 2.7 2.7 3.5 4.0 4.5 4.5 4.5 4.5\r
+C2 2.0 2.0 2.0 2.0 0.5 0.5 1.5 2.0 2.7 2.7 2.7 2.7 3.5 4.0 3.0 4.5 4.5 4.5\r
+C1 2.0 2.0 2.0 2.0 0.5 0.5 1.0 1.5 2.3 2.7 2.7 2.7 3.5 4.0 3.0 4.5 4.5 4.5\r
+ Qda Qd Qa Q0 P5 P4 P3 P2 P1 Nda Nd Na N0 C5 C4 C3 C2 C1\r
+Qda 0.60 0.60 0.60 0.60 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.62 0.62 \r
+Qd 0.60 0.60 0.60 0.60 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.62 0.62 \r
+Qa 0.60 0.60 0.60 0.60 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.62 0.62 \r
+Q0 0.60 0.60 0.60 0.60 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.62 0.62\r
+P5 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 \r
+P4 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 \r
+P3 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 \r
+P2 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.62 0.47 0.47 0.47 0.47 0.47 \r
+P1 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 \r
+Nda 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 \r
+Nd 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 \r
+Na 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 \r
+N0 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.62 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 \r
+C5 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 \r
+C4 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 \r
+C3 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 \r
+C2 0.62 0.62 0.62 0.62 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 \r
+C1 0.62 0.62 0.62 0.62 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 \r
--- /dev/null
+*** Parameters for distance restraints form NMR-data ***
+14 **** HN for all types
+ 1 a1y -0.52804E+00
+ 2 a2y -0.13290E+01
+ 3 a3y 0.15368E+00
+ 4 a1z 0.19909E+00
+ 5 a2z 0.16324E+01
+ 6 a3z 0.10702E+01
+ 7 b1y 0.25855E+00
+ 8 b2y 0.15256E+00
+ 9 b3y -0.71847E+00
+ 10 b1z 0.11586E+00
+ 11 b2z -0.43965E+00
+ 12 b3z -0.43010E-01
+ 13 delta 0.21388E+01
+ 14 epsil 0.11464E+01
+2 **** HA for glycines
+ 1 alpha 0.17959E+03
+ 2 bondLength 0.55574E+00
+8 **** HA for prolines
+ 1 alpha 0.11056E+03
+ 2 a1 -0.19851E+01
+ 3 a2 0.18497E+00
+ 4 a3 -0.10107E+01
+ 5 a4 0.27010E+00
+ 6 a5 -0.27306E+00
+ 7 a6 0.29012E+00
+ 8 bondLength 0.10333E+01
+8 **** HA for others amino-acids
+ 1 alpha 0.11240E+03
+ 2 a1 -0.23584E+00
+ 3 a2 -0.82378E-01
+ 4 a3 -0.95702E-01
+ 5 a4 -0.16562E+00
+ 6 a5 -0.92429E-01
+ 7 a6 0.67481E-01
+ 8 bondLength 0.10650E+01
+21 **** HB for all types
+ 1 alpha0 0.13675E+03
+ 2 a1 0.20380E+00
+ 3 a2 0.25507E+00
+ 4 a3 0.44817E+00
+ 5 a4 0.51953E+00
+ 6 a5 0.30544E+00
+ 7 a6 0.11575E+00
+ 8 beta 0.25797E+01
+ 9 b1 -0.14925E+01
+ 10 b2 -0.16393E+01
+ 11 b3 -0.21575E+01
+ 12 b4 -0.78699E+00
+ 13 b5 -0.43214E+00
+ 14 b6 0.25522E+00
+ 15 c1 0.16876E+01
+ 16 c2 0.16691E+01
+ 17 c3 0.12863E+01
+ 18 c4 0.11205E+01
+ 19 c5 0.58898E+00
+ 20 c6 0.27280E+00
+ 21 bondLength 0.18145E+01
+ 3 2.740 ! Cys, HG
+ 5 0.924 0.000 2.059 ! Met, HE
+ 6 0.000 0.888 1.653 2.026 ! Phe, HZ
+ 4 1.090 2.167 ! Ile, HD
+ 4 1.182 1.638 ! Leu, HD
+ 3 1.602 ! Val, HG
+ 7 0.000 0.945 1.089 1.547 1.807 ! Trp, HH
+ 7 0.000 0.785 1.485 0.000 1.877 ! Tyr, HH
+ 2 ! Ala, HB
+ 1 ! Gly, HA
+ 3 1.797 ! Thr, HD
+ 3 2.600 ! Ser, HG
+ 5 0.821 0.000 1.456 ! Gln, HD
+ 4 0.000 1.123 ! Asn, HD
+ 5 0.823 0.000 1.796 ! Glu, HG
+ 4 0.000 1.646 ! Asp, HD
+ 5 0.000 1.089 2.109 ! His, HE
+ 7 0.594 0.961 1.152 0.000 1.770 ! Arg, HH
+ 6 0.760 1.246 1.548 2.130 ! Lys, HZ
+ 4 2.325 1.505 ! Pro, HD
+ 5 0.924 0.000 2.059 ! Sme, HD
+ 5 1.00 1.500 2.000 ! Dbz, HD
+ 2 ! Aib, HB
+ 3 2.090 ! Abu, HG
+ 5 1.00 1.500 2.000 ! Dbz, HD
+ 2 ! Aib, HB
+ 3 2.090 ! Abu, HG
--- /dev/null
+A
+ -2.64140
+ -1.68868
+ -0.43595
+ -8.22842
+ 17.39517
+ -7.16584
+ 0.52942
+ -9.36683
+ -0.49699
+G
+ -2.07779
+ 0.68827
+ -1.15190
+ -8.30975
+ 16.84263
+ -6.53283
+ 0.87973
+ 11.17491
+ -3.44086
+C
+ -3.27488
+ 6.41963
+ -1.14186
+ 12.01927
+ 24.76888
+ 10.74909
+ -0.44955
+-17.30452
+ -5.05825
+T
+ -2.72466
+ 3.21837
+ -0.36953
+-10.67864
+ 21.62880
+ -8.95037
+ 3.33905
+-14.12924
+ -1.12965
+U
+ -2.34800
+ -6.87484
+ -1.19578
+-12.44285
+ 25.80487
+-11.36233
+ -2.78069
+ 0.03054
+ -1.67636
--- /dev/null
+4 6 0
+2 0 0 0 0 0 0 2 0 0 2 2 2 2 -1 -1 2 1 1 0 0 0 0 0 -1 -1 -1
+0.000197 7.877 0.080 0.080 -0.212 -0.212 0.3271 10.9336 9.3925 32.1007 5.930 5.930 0.080 0.080 1 0.00 0.00 0.00 0.00 0.60 0.00 0.60 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.95 183.96 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Cys Cys
+0.006280 5.701 0.286 0.003 0.207 -0.998 0.1875 10.4300 10.8900 4.4000 7.570 4.030 0.043 -0.039 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Met Cys
+0.222400 4.390 0.587 0.587 0.892 0.892 9.1300 -0.2700 0.6570 33.0700 9.590 0.000 0.210 0.210 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Met Met
+0.000080 7.550 0.167 -0.011 -0.036 -0.998 0.1100 0.1380 6.2041 4.6801 6.670 3.550 0.203 0.027 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Phe Cys
+0.003194 6.010 0.370 0.374 0.078 -0.487 0.2127 12.9137 11.7580 4.5435 3.784 7.777 0.172 0.279 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Phe Met
+0.235600 4.760 0.581 0.581 0.914 0.914 0.8380 2.8800 2.8400 33.0900 10.830 0.000 0.157 0.157 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Phe Phe
+0.000290 7.360 -0.030 0.186 -0.998 0.225 0.2800 12.9400 12.4300 4.4000 3.730 7.020 0.040 0.080 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ile Cys
+0.010800 5.450 0.444 0.464 0.419 0.960 13.5000 -0.2200 0.6900 32.7000 6.900 7.040 0.270 0.210 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ile Met
+0.000600 6.790 0.346 0.279 -0.372 0.371 0.2700 13.2400 11.8100 4.5000 8.000 3.890 0.250 0.130 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ile Phe
+0.042804 6.204 0.322 0.322 0.546 0.546 135.4970 -0.5891 0.4237 14.3730 10.360 0.000 0.171 0.171 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ile Ile
+0.001160 7.365 0.186 -0.003 0.225 -0.998 0.3000 12.9400 12.4300 4.4000 7.017 3.733 0.080 0.041 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Leu Cys
+0.043412 5.454 0.464 0.444 0.960 0.419 13.4913 -0.2275 0.6761 32.7382 7.040 6.897 0.213 0.267 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Leu Met
+0.002156 6.778 0.278 0.346 0.371 -0.372 0.2682 13.2550 11.8186 4.4958 3.893 8.000 0.128 0.254 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Leu Phe
+0.042804 6.204 0.322 0.322 0.546 0.546 135.4970 -0.5891 0.4237 14.3730 10.360 0.000 0.171 0.171 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Leu Ile
+0.042804 6.204 0.322 0.322 0.546 0.546 135.4970 -0.5891 0.4237 14.3730 10.360 0.000 0.171 0.171 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Leu Leu
+0.009880 6.210 0.009 0.001 0.078 -0.998 0.3500 12.6700 11.7100 4.4000 6.760 3.600 0.053 0.070 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Val Cys
+0.067200 5.210 0.586 0.253 0.969 0.531 4.5500 1.4100 2.1100 11.0000 4.630 6.420 0.060 -0.070 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Val Met
+0.007200 6.020 0.308 0.414 0.734 0.314 0.3300 8.3600 7.5100 3.8000 4.280 8.040 0.040 0.200 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Val Phe
+0.094380 5.685 0.425 0.245 0.990 0.250 9.6350 0.1459 0.9445 31.8673 5.686 7.894 0.067 -0.198 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Val Ile
+0.094380 5.685 0.425 0.245 0.990 0.250 9.6350 0.1459 0.9445 31.8673 5.686 7.894 0.067 -0.198 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Val Leu
+0.009271 7.054 0.158 0.158 0.267 0.267 149.7620 -0.5569 0.4477 5.8356 8.890 0.000 0.105 0.105 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Val Val
+0.000108 7.106 0.112 0.089 -0.998 -0.032 0.1223 11.8285 11.0475 4.0572 4.828 9.076 -0.098 -0.126 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Trp Cys
+0.007200 5.460 0.481 0.411 -0.505 0.191 0.2072 12.7699 12.4181 4.4804 8.160 3.970 0.220 0.150 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Trp Met
+0.179176 4.690 0.589 0.664 0.849 0.993 0.1885 13.8793 12.6256 4.2956 9.020 4.389 0.167 0.349 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Trp Phe
+0.024976 5.334 0.547 0.445 0.428 0.978 0.2044 13.2230 12.1844 4.4618 8.227 4.003 0.234 0.017 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Trp Ile
+0.024976 5.334 0.547 0.445 0.428 0.978 0.2044 13.2230 12.1844 4.4618 8.227 4.003 0.234 0.017 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Trp Leu
+0.009600 5.720 0.505 0.310 0.424 0.779 0.2000 13.1600 12.2500 4.5000 8.230 4.000 0.190 -0.070 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Trp Val
+0.756400 3.864 0.750 0.750 0.992 0.992 6.8186 -1.0347 0.3512 32.7335 8.716 0.000 0.002 0.002 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Trp Trp
+0.003008 5.596 0.103 0.148 -0.997 0.121 0.1128 12.8934 13.3251 4.2332 4.299 8.082 -0.099 -0.065 1 0.00 0.00 0.00 0.00 0.60 0.00 0.60 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 1.69 179.36 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Tyr Cys
+0.000140 7.130 0.062 0.203 -0.998 0.074 0.2000 12.8000 11.0300 3.9000 5.220 9.810 -0.200 -0.070 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Tyr Met
+0.000116 8.160 0.015 0.129 -0.998 0.056 0.1625 15.3200 13.7100 3.8000 5.230 9.830 -0.010 -0.360 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Tyr Phe
+0.000400 7.300 0.084 0.196 -0.998 0.199 0.1925 14.1200 13.2400 4.1000 4.580 8.610 -0.080 -0.060 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Tyr Ile
+0.000400 7.300 0.084 0.196 -0.998 0.199 0.1925 14.1200 13.2400 4.1000 4.580 8.610 -0.080 -0.060 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Tyr Leu
+0.000200 7.847 0.083 0.081 -0.998 0.059 0.1695 13.5461 13.3751 4.1859 4.368 8.210 -0.043 -0.009 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Tyr Val
+0.000057 8.490 0.091 0.027 -0.024 -0.998 0.1510 16.4500 13.8400 3.4000 10.950 5.820 -0.326 -0.030 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Tyr Trp
+0.000324 7.329 0.063 0.063 -0.304 -0.304 0.2174 14.2600 11.6496 32.0500 8.598 8.598 -0.232 -0.232 1 0.00 0.00 0.00 0.00 0.60 0.00 0.60 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.58 183.50 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Tyr Tyr
+0.008364 5.626 0.013 0.186 -0.998 0.118 0.3450 11.8400 11.0800 4.6000 3.240 6.080 0.090 0.070 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ala Cys
+0.029696 4.997 0.377 0.383 0.821 0.386 12.1823 -0.2949 0.6215 31.2556 5.388 7.464 0.099 0.831 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ala Met
+0.000272 7.170 0.142 0.206 -0.006 -0.750 0.1790 12.6554 11.4120 4.3202 3.899 7.330 0.074 0.092 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ala Phe
+0.001472 7.202 0.154 0.249 0.088 0.704 12.2400 -0.1000 0.7600 31.3000 5.341 7.415 0.096 0.126 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ala Ile
+0.000400 7.200 0.154 0.249 0.088 0.704 12.2400 -0.1000 0.7600 31.3000 5.340 7.410 0.100 0.130 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ala Leu
+0.002052 7.006 0.317 0.111 0.869 0.121 9.3652 0.2400 0.9894 32.0718 7.046 5.075 0.066 0.081 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ala Val
+0.000236 7.034 0.103 0.324 -0.290 -0.096 0.1648 13.1732 11.7606 4.4984 3.898 8.010 0.084 -0.175 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ala Trp
+0.000165 7.120 0.100 0.099 0.023 -0.998 0.1400 13.1600 12.7400 4.2000 8.010 4.260 -0.100 -0.100 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ala Tyr
+0.002000 6.400 0.238 0.238 0.503 0.503 16.6000 -0.0800 0.7800 31.7000 7.460 0.000 0.160 0.160 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ala Ala
+0.016040 5.080 0.005 0.097 0.024 -0.588 0.3150 11.7200 10.8400 4.5815 3.104 5.835 0.105 -0.003 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Gly Cys
+0.000002 9.490 0.124 -0.006 -0.997 -0.085 12.1500 -0.3600 0.5900 31.3000 5.160 7.160 0.230 -0.120 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Gly Met
+0.000010 6.930 0.423 0.033 -0.997 0.225 15.3800 -1.3100 -0.0500 31.4000 3.330 4.620 0.530 -0.040 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Gly Phe
+0.000020 8.790 0.018 -0.011 -0.997 -0.042 12.6200 -0.1500 0.7300 31.3000 4.940 6.860 0.150 -0.070 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Gly Ile
+0.000020 8.790 0.018 -0.011 -0.997 -0.042 12.6200 -0.1500 0.7300 31.3000 4.940 6.860 0.150 -0.070 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Gly Leu
+0.000100 7.690 -0.036 0.007 -0.997 0.000 12.8800 -0.0900 0.7700 31.3000 4.800 6.660 0.110 -0.020 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Gly Val
+0.000002 8.050 0.132 0.004 -0.997 0.014 15.6200 -1.0900 0.0900 31.4000 3.140 4.360 0.620 -0.040 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Gly Trp
+0.001400 5.530 -0.013 0.143 -0.062 -0.998 0.1175 11.1700 10.9600 4.3751 7.506 3.993 -0.075 0.004 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Gly Tyr
+0.000020 7.920 0.039 0.005 -0.997 0.002 13.6700 -0.0500 0.8100 31.3000 4.240 5.880 0.190 0.010 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Gly Ala
+0.004000 5.130 0.000 0.000 0.000 0.000 90.0000 -39.9000 50.6000 0.0100 0.001 0.000 0.000 0.000 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Gly Gly
+0.013480 5.828 -0.032 0.161 -0.997 0.084 0.2731 11.9626 11.5580 4.5258 3.356 6.309 0.134 0.075 1 0.00 0.00 0.00 0.00 0.60 0.00 0.60 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.61 179.42 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Thr Cys
+0.005600 6.080 -0.032 0.240 -0.998 0.063 0.2100 10.4100 10.6400 4.4000 3.930 7.380 0.090 0.080 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Thr Met
+0.000078 8.080 -0.019 0.146 -0.998 -0.056 0.1125 0.1100 5.9200 4.7000 3.430 6.450 0.160 0.210 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Thr Phe
+0.018120 6.100 -0.008 0.232 -0.998 0.259 0.3550 10.4200 10.3000 4.5000 3.720 7.000 0.110 0.100 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Thr Ile
+0.018120 6.100 -0.008 0.232 -0.998 0.259 0.3550 10.4200 10.3000 4.5000 3.720 7.000 0.110 0.100 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Thr Leu
+0.020280 6.130 0.043 0.078 -0.553 0.012 0.3600 12.7700 11.6800 4.4000 3.620 6.800 0.120 0.050 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Thr Val
+0.000024 8.230 0.115 0.128 0.073 -0.998 0.1120 0.0400 6.8500 4.7000 6.780 3.610 0.090 0.300 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Thr Trp
+0.009648 5.192 0.030 0.326 -0.997 0.249 0.0859 10.2929 14.4122 4.4484 3.827 7.194 0.037 0.068 1 0.00 0.00 0.00 0.00 0.60 0.00 0.60 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.48 179.42 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Thr Tyr
+0.014760 5.570 0.042 0.176 -0.732 0.079 0.3500 11.9100 11.2500 4.5000 3.250 6.100 0.150 0.070 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Thr Ala
+0.015080 5.400 0.045 -0.036 -0.669 -0.071 0.3500 11.7900 10.8400 4.6000 3.100 5.830 0.170 -0.010 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Thr Gly
+0.000688 7.762 0.048 0.048 -0.250 -0.250 0.3906 11.4382 9.2197 32.0969 6.086 6.086 0.142 0.142 1 0.00 0.00 0.00 0.00 0.60 0.00 0.60 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 1.61 184.04 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Thr Thr
+0.015776 5.424 0.024 0.177 -0.997 0.124 0.2647 12.1584 11.1709 4.5274 3.318 6.237 0.103 0.081 1 0.00 0.00 0.00 0.00 0.60 0.00 0.60 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.59 179.42 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ser Cys
+0.000480 7.040 -0.008 0.220 -0.998 0.061 0.1700 12.7200 12.4300 4.4000 3.770 7.080 0.010 0.080 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ser Met
+0.000060 7.910 -0.063 0.109 -0.998 -0.248 0.1100 0.0300 5.9500 4.7000 3.430 6.450 0.060 0.270 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ser Phe
+0.002000 6.990 0.003 0.199 -0.998 0.262 0.2900 12.6200 12.1800 4.5000 3.580 6.730 0.060 0.070 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ser Ile
+0.002000 6.990 0.003 0.199 -0.998 0.262 0.2900 12.6200 12.1800 4.5000 3.580 6.730 0.060 0.070 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ser Leu
+0.026800 5.730 0.092 0.082 -0.410 0.019 0.3525 12.3500 11.5600 4.5000 3.460 6.500 0.100 0.060 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ser Val
+0.000087 7.110 0.100 0.108 -0.041 -0.998 0.1000 0.1600 5.7473 4.7378 6.290 3.350 0.490 0.470 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ser Trp
+0.000112 7.362 -0.032 0.190 -0.997 0.030 0.0685 9.1227 14.8259 4.5192 3.679 6.916 -0.025 0.059 1 0.00 0.00 0.00 0.00 0.60 0.00 0.60 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 1.56 179.40 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ser Tyr
+0.016000 5.390 0.093 0.158 -0.554 -0.061 0.4400 11.7300 10.9400 4.6000 3.070 5.770 0.140 0.110 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ser Ala
+0.024400 4.970 0.109 -0.032 -0.545 -0.079 0.3700 11.6600 10.5500 4.6000 2.980 5.600 0.160 -0.010 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ser Gly
+0.010352 5.840 -0.001 0.131 -0.997 0.067 0.2772 12.0542 11.2851 4.5199 3.342 6.282 0.101 0.137 1 0.00 0.00 0.00 0.00 0.60 0.00 0.60 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.42 179.42 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ser Thr
+0.000528 7.070 0.068 0.068 -0.324 -0.324 0.3661 10.8060 8.7194 32.1058 5.522 5.522 0.134 0.134 1 0.00 0.00 0.00 0.00 0.60 0.00 0.60 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 2.30 184.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ser Ser
+0.010052 5.703 0.257 -0.013 0.249 -0.997 0.1875 12.1825 12.1306 4.4446 6.843 3.640 0.033 0.014 1 0.00 0.00 0.00 0.00 0.60 0.00 0.60 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.42 179.42 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Gln Cys
+0.000400 7.400 0.044 0.201 -0.998 0.217 0.2000 11.4100 10.8600 4.2000 4.420 8.310 -0.000 -0.050 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Gln Met
+0.000093 7.683 0.086 0.148 -0.998 -0.042 0.1150 7.8500 11.6600 4.4000 4.090 7.700 0.020 0.090 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Gln Phe
+0.007320 6.360 0.105 0.218 -0.998 0.336 0.3100 11.0100 10.6000 4.4000 4.010 7.530 0.070 0.040 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Gln Ile
+0.007320 6.360 0.105 0.218 -0.998 0.336 0.3100 11.0100 10.6000 4.4000 4.010 7.530 0.070 0.040 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Gln Leu
+0.000800 7.690 0.069 0.081 -0.998 0.109 0.3500 10.7100 10.2600 4.5000 3.750 7.050 0.090 0.040 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Gln Val
+0.000288 6.720 0.255 0.109 0.289 -0.998 0.1750 12.8300 10.9800 3.8000 9.900 5.270 -0.100 -0.120 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Gln Trp
+0.000180 7.336 0.186 0.037 0.044 -0.997 0.1452 14.4248 13.2877 4.0013 8.985 4.780 -0.051 -0.081 1 0.00 0.00 0.00 0.00 0.60 0.00 0.60 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.013 179.48 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Gln Tyr
+0.003600 6.010 0.074 0.154 -0.998 0.109 0.2450 12.5600 11.6400 4.4300 3.640 6.850 0.060 -0.010 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Gln Ala
+0.003360 5.790 0.113 -0.112 -0.755 -0.409 0.2200 12.4000 11.2600 4.5000 3.460 6.500 0.150 0.000 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Gln Gly
+0.015524 5.754 0.278 -0.027 0.265 -0.997 0.2006 12.2612 11.9510 4.4501 6.780 3.610 0.121 0.125 1 0.00 0.00 0.00 0.00 0.60 0.00 0.60 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.51 179.42 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Gln Thr
+0.009616 5.714 0.231 -0.015 0.182 -0.997 0.1950 12.1742 11.8768 4.4644 3.563 6.797 0.049 0.053 1 0.00 0.00 0.00 0.00 0.60 0.00 0.60 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.30 179.42 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Gln Ser
+0.000697 7.245 0.118 0.118 -0.228 -0.228 0.2061 12.2797 11.0383 32.0897 6.725 6.725 0.060 0.060 1 0.00 0.00 0.00 0.00 0.60 0.00 0.60 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.014 183.35 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Gln Gln
+0.006096 5.806 0.164 -0.009 -0.039 -0.997 0.1973 12.1786 11.7390 4.4732 6.628 3.526 0.094 0.063 1 0.00 0.00 0.00 0.00 0.60 0.00 0.60 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.424 179.42 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Asn Cys
+0.007708 5.605 0.043 0.296 -0.998 0.285 0.1800 10.5948 10.7968 4.3661 4.070 7.660 0.000 0.000 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Asn Met
+0.000106 7.428 0.014 0.158 -0.998 -0.051 0.1175 0.2640 6.2841 4.6946 3.510 6.600 0.055 0.198 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Asn Phe
+0.011252 6.000 0.041 0.216 -0.998 0.217 0.2500 12.2800 12.4400 4.4000 3.666 6.874 0.086 0.061 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Asn Ile
+0.011252 6.000 0.041 0.216 -0.998 0.217 0.2500 12.2800 12.4400 4.4000 3.666 6.874 0.086 0.061 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Asn Leu
+0.006752 6.267 0.037 0.089 -0.998 0.058 0.2850 12.9700 11.8700 4.4000 3.720 6.980 0.120 0.040 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Asn Val
+0.000143 7.175 0.117 0.082 0.035 -0.998 0.1450 12.6300 11.2200 3.9000 9.850 5.240 -0.050 -0.200 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Asn Trp
+0.003332 5.556 0.192 0.106 0.140 -0.997 0.1008 11.2155 14.0582 4.3836 7.448 3.962 0.009 -0.002 1 0.00 0.00 0.00 0.00 0.60 0.00 0.60 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.35 179.43 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Asn Tyr
+0.009459 5.433 0.123 0.148 -0.495 -0.052 0.2551 11.9224 11.4828 4.5211 3.356 6.309 0.127 0.024 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Asn Ala
+0.009383 5.171 0.120 -0.062 -0.474 -0.218 0.2150 12.4599 10.8459 4.5009 3.365 6.326 0.163 -0.010 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Asn Gly
+0.011308 5.747 0.195 -0.019 0.081 -0.997 0.2110 11.9417 11.8032 4.4950 6.518 3.467 0.116 0.128 1 0.00 0.00 0.00 0.00 0.60 0.00 0.60 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.40 179.42 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Asn Thr
+0.007644 5.648 0.184 0.006 0.031 -0.997 0.2223 12.1536 11.4410 4.4967 6.448 3.430 0.130 0.080 1 0.00 0.00 0.00 0.00 0.60 0.00 0.60 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.31 179.42 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Asn Ser
+0.006264 5.872 0.022 0.231 -0.997 0.136 0.1547 11.3067 12.8547 4.828 3.597 6.762 0.085 0.066 1 0.00 0.00 0.00 0.00 0.60 0.00 0.60 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.016 179.42 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Asn Gln
+0.000215 7.676 0.079 0.079 -0.270 -0.270 0.3700 2.9643 4.5246 32.1181 5.584 5.584 0.108 0.108 1 0.00 0.00 0.00 0.00 0.60 0.00 0.60 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.021 183.35 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Asn Asn
+0.000090 7.820 0.033 0.126 -0.998 0.130 0.3700 12.4900 11.4300 4.5000 3.460 6.510 0.010 0.040 1 0.00 0.00 0.00 0.00 0.50 0.00 0.60 0.00 0.60 0.00 0.0100 2.860000 1.14 2.08 0.00 1.15 0.00 0.69 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Glu Cys
+0.006550 6.004 -0.311 0.205 -0.998 0.011 2.4000 1.1648 1.9383 13.5638 4.412 7.954 -0.250 0.150 1 0.00 0.00 0.00 0.00 0.50 0.00 0.00 0.00 0.60 0.00 0.0000 0.000000 2.80 3.52 0.00 0.00 0.00 1.26 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Glu Met
+0.003800 6.250 -0.422 0.150 -0.998 -0.300 2.4600 0.0900 1.3900 13.6000 4.060 7.320 -0.230 0.260 1 0.00 0.00 0.00 0.00 0.50 0.00 0.00 0.00 0.60 0.00 0.0000 0.000000 2.07 2.72 0.00 0.00 0.00 1.24 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Glu Phe
+0.001900 7.340 -0.150 0.195 -0.998 0.348 2.6200 1.6200 2.3200 13.6000 4.190 7.550 0.350 -0.120 1 0.00 0.00 0.00 0.00 0.50 0.00 0.00 0.00 0.60 0.00 0.0000 0.000000 2.76 3.49 0.00 0.00 0.00 0.08 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Glu Ile
+0.001900 7.340 -0.150 0.195 -0.998 0.348 2.6200 1.6200 2.3200 13.6000 4.190 7.550 0.350 -0.120 1 0.00 0.00 0.00 0.00 0.50 0.00 0.00 0.00 0.60 0.00 0.0000 0.000000 2.76 3.49 0.00 0.00 0.00 1.29 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Glu Leu
+0.000470 8.250 -0.117 0.079 -0.998 0.148 2.5000 1.8500 2.4300 13.6000 4.070 7.330 -0.080 0.060 1 0.00 0.00 0.00 0.00 0.50 0.00 0.00 0.00 0.60 0.00 0.0000 0.000000 1.86 2.96 0.00 0.00 0.00 1.10 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Glu Val
+0.003250 5.950 -0.587 0.202 -0.998 -0.335 1.6500 0.1000 1.5500 13.7000 4.130 7.440 -0.290 0.290 1 0.00 0.00 0.00 0.00 0.50 0.00 0.00 0.00 0.60 0.00 0.0000 0.000000 1.45 2.63 0.00 0.00 0.00 1.16 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Glu Trp
+0.000068 7.844 -0.048 0.165 -0.998 -0.014 0.0568 6.4976 15.7526 4.6377 3.459 6.502 -0.069 0.290 1 0.00 0.00 0.00 0.00 0.50 0.00 0.60 0.00 0.60 0.00 0.0100 2.753050 1.01 2.01 -0.045 1.07 0.00 0.07 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Glu Tyr
+0.000960 7.010 -0.149 0.139 -0.998 0.184 2.5500 1.4600 2.1500 13.6000 3.790 6.830 -0.130 0.060 1 0.00 0.00 0.00 0.00 0.50 0.00 0.00 0.00 0.60 0.00 0.0000 0.000000 1.68 2.70 0.00 0.00 0.00 0.98 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Glu Ala
+0.000760 6.830 -0.140 -0.031 -0.998 -0.110 2.7000 1.4300 1.9500 13.6000 3.540 6.390 -0.050 0.030 1 0.00 0.00 0.00 0.00 0.50 0.00 0.00 0.00 0.60 0.00 0.0000 0.000000 1.60 2.65 0.00 0.00 0.00 0.82 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Glu Gly
+0.000210 7.520 0.042 0.098 -0.998 0.129 0.2900 12.6400 11.5200 4.5000 3.550 6.670 0.040 0.080 1 0.00 0.00 0.00 0.00 0.50 0.00 0.60 0.00 0.60 0.00 0.0100 2.960000 0.93 1.96 0.01 1.12 0.00 0.08 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Glu Thr
+0.000270 6.910 0.050 0.098 -0.998 -0.026 0.2600 12.5900 11.0500 4.5000 3.410 6.420 0.110 0.160 1 0.00 0.00 0.00 0.00 0.50 0.00 0.60 0.00 0.60 0.00 0.0100 3.370000 0.96 1.98 5.29 1.24 0.00 0.09 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Glu Ser
+0.000150 7.510 0.035 0.195 -0.998 0.187 0.2500 13.1800 11.6900 4.4000 3.820 7.180 -0.010 0.050 1 0.00 0.00 0.00 0.00 0.50 0.00 0.60 0.00 0.60 0.00 0.0100 2.820000 1.05 2.03 0.00 1.19 0.00 0.18 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Glu Gln
+0.002240 5.760 0.072 0.211 -0.998 0.162 0.2500 12.3600 11.7800 4.5000 3.570 6.720 -0.040 0.080 1 0.00 0.00 0.00 0.00 0.50 0.00 0.60 0.00 0.60 0.00 0.0100 2.960000 1.04 2.02 0.01 1.16 0.00 0.63 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Glu Asn
+0.000002 5.543 -0.991 -0.991 -0.990 -0.990 1.3764 2.6088 5.6220 1.3378 4.376 4.376 0.077 0.077 1 0.00 0.00 0.00 0.00 0.50 0.00 0.50 0.00 0.60 0.60 0.0166 4.917740 0.34 0.34 0.00 0.00 0.00 0.88 0.88 -2.6781 1.7077 2.6394 1.9437 8.025 0.000 1.00 0 Glu Glu
+0.002000 5.940 -0.019 0.151 -0.998 0.067 0.3800 12.2300 11.0100 4.5000 3.260 6.130 0.100 0.060 1 0.00 0.00 0.00 0.00 0.50 0.00 0.60 0.00 0.50 0.00 0.0100 3.600000 2.96 3.97 0.13 0.99 0.00 0.86 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Asp Cys
+0.007600 5.530 -0.594 0.266 -0.998 -0.224 2.3150 0.0300 1.3700 13.7000 3.630 6.540 -0.110 0.340 1 0.00 0.00 0.00 0.00 0.50 0.00 0.00 0.00 0.50 0.00 0.0000 0.000000 2.53 3.29 0.00 0.00 0.00 1.24 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Asp Met
+0.003590 6.230 -0.445 0.162 -0.998 -0.255 1.9500 0.1500 1.5700 13.7000 3.810 6.860 -0.070 0.310 1 0.00 0.00 0.00 0.00 0.50 0.00 0.00 0.00 0.50 0.00 0.0000 0.000000 2.08 2.99 0.00 0.00 0.00 1.25 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Asp Phe
+0.011110 6.150 -0.232 0.249 -0.998 0.356 2.5000 0.0000 1.4900 13.7000 3.580 6.450 -0.050 0.130 1 0.00 0.00 0.00 0.00 0.50 0.00 0.00 0.00 0.50 0.00 0.0000 0.000000 2.68 3.54 0.00 0.00 0.00 1.30 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Asp Ile
+0.011110 6.150 -0.232 0.249 -0.998 0.356 2.5000 0.0000 1.4900 13.7000 3.580 6.450 -0.050 0.130 1 0.00 0.00 0.00 0.00 0.50 0.00 0.00 0.00 0.50 0.00 0.0000 0.000000 2.68 3.54 0.00 0.00 0.00 1.30 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Asp Leu
+0.001800 7.270 -0.152 0.069 -0.998 0.084 2.6500 1.9100 2.4600 13.6000 3.880 6.990 0.010 0.080 1 0.00 0.00 0.00 0.00 0.50 0.00 0.00 0.00 0.50 0.00 0.0000 0.000000 0.42 2.19 0.00 0.00 0.00 1.10 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Asp Val
+0.000100 6.890 -0.556 0.100 -0.599 -0.998 1.8500 0.0300 1.3500 13.7000 7.210 4.000 -0.150 0.370 1 0.00 0.00 0.00 0.00 0.50 0.00 0.00 0.00 0.50 0.00 0.0000 0.000000 0.56 2.36 0.00 0.00 0.00 1.11 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Asp Trp
+0.000019 8.712 -0.089 0.140 -0.998 -0.108 0.0369 1.1387 16.2194 4.8019 3.053 5.740 0.132 0.549 1 0.00 0.00 0.00 0.00 0.50 0.00 0.60 0.00 0.50 0.00 0.0100 4.683640 3.02 4.02 -0.039 0.9107 0.00 0.06 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Asp Tyr
+0.000640 7.240 -0.166 0.136 -0.998 0.102 2.6000 1.6500 2.2700 13.7000 3.540 6.380 0.010 0.110 1 0.00 0.00 0.00 0.00 0.50 0.00 0.00 0.00 0.50 0.00 0.0000 0.000000 2.16 3.14 0.00 0.00 0.00 1.02 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Asp Ala
+0.000560 6.950 -0.138 -0.017 -0.998 -0.047 2.7000 1.6200 2.1200 13.7000 3.320 5.980 0.060 0.020 1 0.00 0.00 0.00 0.00 0.50 0.00 0.00 0.00 0.50 0.00 0.0000 0.000000 0.29 2.29 0.00 0.00 0.00 0.75 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Asp Gly
+0.003760 5.730 -0.054 0.189 -0.998 0.123 0.2500 13.0500 11.2200 4.5000 3.490 6.880 0.080 0.090 1 0.00 0.00 0.00 0.00 0.50 0.00 0.60 0.00 0.50 0.00 0.0100 3.180000 3.05 3.82 1.69 1.18 0.00 0.10 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Asp Thr
+0.000090 7.650 -0.019 0.123 -0.998 0.039 0.3400 12.4100 10.9500 4.5000 3.290 6.180 0.100 0.100 1 0.00 0.00 0.00 0.00 0.50 0.00 0.60 0.00 0.50 0.00 0.0100 2.810000 2.25 3.47 0.00 0.97 0.00 0.75 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Asp Ser
+0.002110 5.890 -0.026 0.246 -0.998 0.156 0.2200 12.4800 11.4700 4.5000 3.520 6.610 0.030 0.100 1 0.00 0.00 0.00 0.00 0.25 0.00 0.30 0.00 0.50 0.00 0.0100 4.070000 3.04 4.03 0.10 1.00 0.00 0.32 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Asp Gln
+0.002910 5.530 0.030 0.199 -0.998 0.091 0.2300 12.0100 11.1100 4.5000 3.290 6.180 0.120 0.160 1 0.00 0.00 0.00 0.00 0.50 0.00 0.60 0.00 0.50 0.00 0.0100 2.900000 2.05 3.03 0.16 1.08 0.00 0.35 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Asp Asn
+0.917580 3.967 0.083 0.059 0.992 0.395 2.3800 0.9900 1.6900 13.7000 3.500 6.300 0.480 -0.090 1 0.00 0.00 0.00 0.00 0.50 0.00 0.50 0.00 0.50 0.60 0.0001 4.990000 4.37 0.68 0.00 0.00 0.00 0.04 0.64 79.7000 51.2000 34.5000 4.6000 0.610 0.690 1.00 0 Asp Glu
+0.000002 5.549 -0.279 -0.279 -0.990 -0.990 0.0300 -156.3600 15.7600 13.0000 4.440 4.440 0.070 0.070 1 0.00 0.00 0.00 0.00 0.50 0.00 0.50 0.00 0.50 0.50 0.0009 5.000000 0.34 0.34 0.00 0.00 0.00 0.94 0.94 13.2341 -1.0427 0.0983 33.2754 9.290 0.000 1.00 0 Asp Asp
+0.005160 5.560 0.216 0.002 0.024 -0.997 0.1350 6.9300 9.7000 4.6000 6.780 3.610 0.130 0.003 1 0.00 0.00 0.00 0.00 0.60 0.00 0.60 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.43 179.42 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 His Cys
+0.003400 5.670 0.081 0.294 -0.998 0.160 0.1175 11.9600 13.7300 4.3200 4.090 7.700 -0.090 -0.040 1 0.00 0.00 0.00 0.00 0.60 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 His Met
+0.004080 5.550 0.100 0.299 -0.998 0.325 0.1400 10.5400 11.5200 4.3000 4.410 8.280 -0.150 -0.000 1 0.00 0.00 0.00 0.00 0.60 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 His Phe
+0.004880 6.160 0.070 0.230 -0.998 0.209 0.1725 12.0700 13.2900 4.4000 3.960 7.430 0.020 -0.000 1 0.00 0.00 0.00 0.00 0.60 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 His Ile
+0.004880 6.160 0.070 0.230 -0.998 0.209 0.1725 12.0700 13.2900 4.4000 3.960 7.430 0.020 -0.000 1 0.00 0.00 0.00 0.00 0.60 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 His Leu
+0.000376 7.810 0.045 0.068 -0.998 0.034 0.2100 13.2400 12.2400 4.3000 4.030 7.570 0.050 0.030 1 0.00 0.00 0.00 0.00 0.60 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 His Val
+0.000360 7.000 0.168 0.073 0.190 -0.998 0.2400 10.4400 11.0000 4.3000 7.940 4.220 -0.360 -0.260 1 0.00 0.00 0.00 0.00 0.60 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 His Trp
+0.005976 5.487 0.244 0.115 0.291 -0.997 0.1560 12.4536 13.3776 4.3034 7.721 4.107 -0.175 -0.119 1 0.00 0.00 0.00 0.00 0.60 0.00 0.60 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.43 179.43 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 His Tyr
+0.003216 5.682 0.089 0.150 -0.998 0.072 0.1450 11.8531 12.1434 4.4212 3.775 7.096 0.129 -0.065 1 0.00 0.00 0.00 0.00 0.60 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 His Ala
+0.000056 7.620 0.055 -0.036 -0.998 -0.147 0.1350 6.7100 9.4100 4.7000 3.100 5.840 0.210 -0.010 1 0.00 0.00 0.00 0.00 0.60 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 His Gly
+0.330940 4.205 0.439 0.092 0.886 -0.997 0.0246 -0.1247 17.0179 4.7732 6.062 3.225 0.335 0.096 1 0.00 0.00 0.00 0.00 0.60 0.00 0.60 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 1.88 179.43 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 His Thr
+0.000328 7.070 0.152 -0.026 0.002 -0.997 0.1238 11.8770 12.6687 4.4350 3.714 6.982 0.038 0.028 1 0.00 0.00 0.00 0.00 0.60 0.00 0.60 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.37 179.42 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 His Ser
+0.005392 5.709 0.204 0.108 0.130 -0.997 0.1300 11.7871 13.4240 4.3840 7.352 3.910 -0.013 0.013 1 0.00 0.00 0.00 0.00 0.60 0.00 0.60 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.36 179.43 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 His Gln
+0.000428 6.873 0.164 0.027 0.025 -0.997 0.1008 5.2468 10.7848 4.6802 6.349 3.477 0.140 0.111 1 0.00 0.00 0.00 0.00 0.60 0.00 0.60 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 -0.017 179.45 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 His Asn
+0.000090 7.800 0.005 0.160 -0.998 0.080 0.2100 13.5300 11.8900 4.3000 4.010 7.540 -0.100 0.060 1 0.00 0.00 0.00 0.00 0.60 0.00 0.50 0.00 0.00 0.60 0.0100 2.570000 1.15 2.08 0.00 1.07 0.00 0.30 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 His Glu
+0.000090 7.670 -0.043 0.153 -0.998 0.017 0.1800 12.8100 11.4700 4.4000 3.660 6.870 0.040 0.030 1 0.00 0.00 0.00 0.00 0.60 0.00 0.50 0.00 0.00 0.50 0.0100 2.610000 1.09 2.05 0.00 1.08 0.00 0.03 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 His Asp
+0.000774 6.590 0.140 0.140 -0.155 -0.155 0.1475 13.9418 11.2867 32.0631 8.023 8.023 -0.033 -0.033 1 0.00 0.00 0.00 0.00 0.60 0.00 0.60 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.088 183.37 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 His His
+0.000266 6.268 0.149 0.144 -0.998 0.138 0.1314 13.1833 12.5436 4.2357 4.222 7.937 0.051 -0.110 1 0.00 0.00 0.00 0.00 0.80 0.00 0.60 0.00 0.30 0.00 0.0100 2.905420 1.02 2.01 -0.047 1.38 0.00 0.14 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Arg Cys
+0.000080 7.830 -0.131 0.130 -0.998 -0.346 2.4000 0.3700 1.1600 13.4000 5.360 9.660 -0.110 -0.050 1 0.00 0.00 0.00 0.00 0.80 0.00 0.00 0.00 0.30 0.00 0.0000 0.000000 4.28 4.87 0.00 0.00 0.00 0.10 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Arg Met
+0.000060 7.502 0.105 0.161 -0.998 0.244 2.5900 0.4000 1.3100 13.5000 4.503 8.119 -0.084 -0.076 1 0.00 0.00 0.00 0.00 0.80 0.00 0.00 0.00 0.30 0.00 0.0000 0.000000 0.53 2.18 0.00 0.00 0.00 0.01 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Arg Phe
+0.000290 7.740 0.112 0.143 -0.998 0.355 2.3300 0.8200 1.5000 13.5000 5.160 9.300 0.020 -0.090 1 0.00 0.00 0.00 0.00 0.80 0.00 0.00 0.00 0.30 0.00 0.0000 0.000000 0.53 2.18 0.00 0.00 0.00 0.08 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Arg Ile
+0.000290 7.740 0.112 0.143 -0.998 0.355 2.3300 0.8200 1.5000 13.5000 5.160 9.300 0.020 -0.090 1 0.00 0.00 0.00 0.00 0.80 0.00 0.00 0.00 0.30 0.00 0.0000 0.000000 0.53 2.18 0.00 0.00 0.00 0.08 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Arg Leu
+0.000220 7.818 0.162 0.068 -0.998 0.115 2.4700 0.7000 1.4900 13.6000 4.460 8.040 0.163 -0.018 1 0.00 0.00 0.00 0.00 0.80 0.00 0.00 0.00 0.30 0.00 0.0000 0.000000 0.53 2.18 0.00 0.00 0.00 0.09 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Arg Val
+0.000049 7.006 0.151 0.023 -0.001 -0.998 2.7300 1.1100 1.9300 13.6000 7.510 4.160 0.057 -0.074 1 0.00 0.00 0.00 0.00 0.80 0.00 0.00 0.00 0.30 0.00 0.0000 0.000000 5.02 4.46 0.00 0.00 0.00 0.00 0.04 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Arg Trp
+0.000100 6.420 0.154 0.087 -0.998 0.060 0.2400 12.0400 12.6500 4.3000 3.950 7.430 0.040 -0.050 1 0.00 0.00 0.00 0.00 0.80 0.00 0.60 0.00 0.30 0.00 0.0100 3.280000 1.01 2.00 0.09 3.42 0.00 0.02 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Arg Tyr
+0.000260 6.863 0.122 0.083 -0.998 0.396 2.2500 0.2500 1.1000 13.5000 4.780 8.610 0.030 -0.220 1 0.00 0.00 0.00 0.00 0.80 0.00 0.00 0.00 0.30 0.00 0.0000 0.000000 0.28 2.13 0.00 0.00 0.00 0.59 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Arg Ala
+0.000075 7.150 0.141 -0.060 -0.998 -0.259 2.1500 0.1500 1.0200 13.6000 4.150 7.480 0.180 -0.030 1 0.00 0.00 0.00 0.00 0.80 0.00 0.00 0.00 0.30 0.00 0.0000 0.000000 0.39 2.15 0.00 0.00 0.00 0.59 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Arg Gly
+0.000058 7.383 0.129 0.109 -0.998 0.077 0.4945 3.4266 4.1466 1.6660 3.906 7.343 0.096 0.025 1 0.00 0.00 0.00 0.00 0.80 0.00 0.60 0.00 0.30 0.00 0.0100 2.928930 0.53 2.18 0.0001 1.36 0.00 0.20 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Arg Thr
+0.000141 6.477 0.145 0.152 -0.998 0.172 0.1312 12.5793 12.5274 4.3168 4.021 7.559 0.043 -0.176 1 0.00 0.00 0.00 0.00 0.80 0.00 0.60 0.00 0.30 0.00 0.0100 2.829920 1.02 2.01 -0.024 1.45 0.00 0.16 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Arg Ser
+0.000230 6.640 0.106 0.227 -0.998 0.340 0.1600 13.5100 12.6900 4.2000 4.390 8.250 0.030 -0.090 1 0.00 0.00 0.00 0.00 0.80 0.00 0.60 0.00 0.30 0.00 0.0100 3.100000 1.01 2.01 0.00 1.58 0.00 0.10 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Arg Gln
+0.000059 7.222 0.010 0.146 -0.998 0.163 2.5624 0.0021 1.0296 13.5889 4.379 7.186 0.130 -0.052 1 0.00 0.00 0.00 0.00 0.80 0.00 0.60 0.00 0.30 0.00 0.0100 2.866620 0.54 2.18 0.03 1.32 0.00 0.42 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Arg Asn
+0.080000 4.170 -0.279 0.227 0.000 0.000 5.6100 -0.1800 0.7600 13.2100 3.290 6.000 0.430 -0.990 4 1.24 0.47 1.00 1.00 0.10 2.27 0.50 1.84 0.03 0.83 0.0100 5.740000 3.34 2.51 0.00 0.00 39.77 1.55 1.34 0.1500 0.1500 0.1500 16.3800 4.000 7.790 2.28 0 Arg Glu
+0.010000 3.517 0.050 -0.924 0.000 0.000 3.6900 -0.4100 0.8800 13.6000 5.860 3.220 0.660 0.050 4 1.16 0.18 1.00 1.00 0.14 1.40 0.20 2.35 0.53 0.13 0.0100 5.537210 3.72 2.00 0.00 0.00 18.31 1.50 1.62 1.0000 1.0000 1.0000 34.0100 8.287 4.000 2.32 0 Arg Asp
+0.000210 6.210 0.134 0.215 -0.998 0.320 0.1300 13.6300 12.6500 4.1000 4.450 8.360 0.030 -0.040 1 0.00 0.00 0.00 0.00 0.80 0.00 0.60 0.00 0.30 0.00 0.0100 3.030000 1.01 2.00 0.00 1.75 0.00 0.04 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Arg His
+0.000022 7.578 0.146 0.146 -0.107 -0.107 0.3600 7.8000 7.9600 33.0000 6.470 0.000 0.170 0.170 1 0.00 0.00 0.00 0.00 0.80 0.00 0.80 0.00 0.30 0.30 0.0100 3.180000 0.41 0.41 0.00 0.00 0.00 0.01 0.01 87.6000 0.7301 0.4193 21.2000 1.210 0.000 1.00 0 Arg Arg
+0.001410 6.110 0.119 0.163 -0.998 0.230 0.1100 11.3400 12.6400 4.5000 3.580 6.720 -0.150 -0.020 1 0.00 0.00 0.00 0.00 1.00 0.00 0.60 0.00 0.70 0.00 0.0100 2.950000 0.98 1.99 0.04 1.16 0.00 0.40 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Lys Cys
+0.150000 4.810 -0.206 -0.152 -0.998 -0.566 2.3000 0.5100 1.3000 13.4000 10.260 5.730 -1.000 -0.660 1 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.70 0.00 0.0000 0.000000 2.41 0.17 0.00 0.00 0.00 0.94 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Lys Met
+0.000045 7.980 0.002 0.125 -0.998 0.067 2.7000 0.2000 1.0800 13.4000 4.880 8.800 -0.330 -0.130 1 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.70 0.00 0.0000 0.000000 0.16 2.12 0.00 0.00 0.00 0.71 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Lys Phe
+0.009900 6.219 -0.072 0.206 -0.998 0.353 2.4863 0.1000 1.3347 13.6170 3.920 7.068 -0.160 0.028 1 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.70 0.00 0.0000 0.000000 0.56 2.18 0.00 0.00 0.00 1.06 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Lys Ile
+0.009900 6.219 -0.072 0.206 -0.998 0.353 2.4863 0.1000 1.3347 13.6170 3.920 7.068 -0.160 0.028 1 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.70 0.00 0.0000 0.000000 0.56 2.18 0.00 0.00 0.00 1.06 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Lys Leu
+0.005015 6.461 -0.030 -0.062 -0.998 0.096 2.7200 0.1000 1.3300 13.6000 3.900 7.030 -0.090 0.010 1 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.70 0.00 0.0000 0.000000 0.50 2.17 0.00 0.00 0.00 1.03 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Lys Val
+0.253010 3.820 0.150 0.296 -0.998 0.997 3.2000 0.3100 1.2900 13.6000 3.830 6.910 -1.000 -0.140 1 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.70 0.00 0.0000 0.000000 4.46 5.01 0.00 0.00 0.00 0.02 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Lys Trp
+0.000040 7.140 0.131 0.202 -0.998 0.223 0.2000 13.2200 12.8900 4.2000 4.300 8.080 -0.250 0.000 1 0.00 0.00 0.00 0.00 1.00 0.00 0.60 0.00 0.70 0.00 0.0100 3.070000 1.00 1.20 1.10 1.72 0.00 0.04 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Lys Tyr
+0.000450 7.300 -0.080 0.120 -0.998 0.263 2.6250 0.7100 1.5400 13.6000 4.070 7.340 -0.170 -0.050 1 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.70 0.00 0.0000 0.000000 0.37 2.14 0.00 0.00 0.00 0.88 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Lys Ala
+0.000270 7.141 -0.065 -0.057 -0.998 -0.161 2.5000 0.7400 1.4800 13.6000 3.773 6.801 -0.033 0.020 1 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.70 0.00 0.0000 0.000000 0.22 2.12 0.00 0.00 0.00 0.80 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Lys Gly
+0.023936 5.047 0.047 -0.052 -0.419 -0.998 0.0917 4.3851 15.5174 4.7736 5.724 3.045 -0.997 -0.033 1 0.00 0.00 0.00 0.00 1.00 0.00 0.60 0.00 0.70 0.00 0.0100 2.976480 3.45 3.84 -0.147 1.63 0.00 1.03 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Lys Thr
+0.000042 7.558 0.112 0.147 -0.998 0.139 0.0849 7.9696 14.3032 4.6636 3.225 6.068 0.070 -0.001 1 0.00 0.00 0.00 0.00 1.00 0.00 0.60 0.00 0.70 0.00 0.0100 3.145200 0.92 1.96 1.15 1.37 0.00 0.64 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Lys Ser
+0.000040 8.120 0.097 0.149 -0.998 0.225 0.1100 11.3600 13.1300 4.4000 3.730 7.010 -0.070 -0.030 1 0.00 0.00 0.00 0.00 1.00 0.00 0.60 0.00 0.70 0.00 0.0100 2.780000 1.40 2.23 3.29 1.23 0.00 0.72 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Lys Gln
+0.000060 7.640 0.122 0.151 -0.998 0.182 0.1400 11.8600 12.4900 4.4000 3.840 7.210 -0.050 -0.120 1 0.00 0.00 0.00 0.00 1.00 0.00 0.60 0.00 0.70 0.00 0.0100 3.460000 4.83 5.09 3.02 2.50 0.00 1.16 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Lys Asn
+0.010000 5.489 0.200 -0.859 0.000 0.000 5.7400 -0.0300 0.9700 13.0400 6.790 3.730 0.230 0.010 4 0.20 1.41 1.00 1.00 0.20 2.25 1.30 2.25 0.13 1.13 0.0100 4.600000 3.43 2.00 0.00 0.00 43.61 1.72 1.80 0.0332 1.0000 1.0000 15.0452 3.350 4.000 5.99 0 Lys Glu
+0.010000 5.143 0.131 0.071 0.000 0.000 2.8500 0.4800 1.6100 13.7000 5.680 3.150 -1.000 0.200 4 0.04 1.16 1.00 1.00 0.20 1.93 1.24 2.20 0.13 0.26 0.0100 4.150000 3.66 2.00 0.00 0.00 26.41 1.34 1.99 0.0398 1.0000 1.0000 14.6000 5.279 4.000 8.92 0 Lys Asp
+0.000056 7.189 0.132 0.139 -0.998 0.039 0.1139 13.4212 12.6255 4.2295 4.250 7.990 -0.119 0.058 1 0.00 0.00 0.00 0.00 1.00 0.00 0.60 0.00 0.70 0.00 0.0100 3.171840 0.98 1.99 2.76 1.34 0.00 0.075 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Lys His
+0.431851 3.889 0.036 0.352 0.998 0.625 0.8968 0.0685 1.4970 13.7330 4.284 7.724 0.058 0.077 1 0.00 0.00 0.00 0.00 1.00 0.00 0.80 0.00 0.70 0.30 0.0070 3.295780 4.34 0.47 0.00 0.00 0.00 0.016 0.041 79.6633 0.6422 0.4326 4.5546 0.690 0.774 1.00 0 Lys Arg
+0.000542 5.582 0.397 0.397 0.257 0.257 0.3000 -0.5100 10.2600 33.0000 5.129 5.129 -0.160 -0.160 1 0.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 0.70 0.70 0.0001 3.000000 2.11 2.11 0.00 0.00 0.00 0.01 0.01 87.6000 64.0000 36.7000 21.2000 2.510 0.000 1.00 0 Lys Lys
+0.012840 5.650 0.188 0.065 0.121 -0.670 0.3100 12.0700 11.6700 4.5000 6.440 3.430 0.089 0.061 1 0.00 0.00 0.00 0.00 0.00 0.00 0.60 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Pro Cys
+0.704308 4.079 0.343 0.456 0.464 -0.390 1.5888 1.7915 2.0459 31.6076 5.462 7.583 0.204 0.138 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Pro Met
+0.056000 4.810 0.476 0.462 0.955 0.408 3.0600 0.2200 0.9900 32.9000 6.360 8.010 0.090 0.040 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Pro Phe
+0.022467 5.934 0.219 0.216 0.181 0.556 12.1155 -0.1817 0.7221 31.2463 5.457 7.579 0.119 0.001 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Pro Ile
+0.022467 5.934 0.219 0.216 0.181 0.556 12.1155 -0.1817 0.7221 31.2463 5.457 7.579 0.119 0.001 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Pro Leu
+0.373600 4.730 0.407 0.079 0.663 -0.564 1.8900 2.9400 2.8800 33.1000 5.160 7.160 0.210 0.030 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Pro Val
+0.062836 4.579 0.534 0.500 0.507 0.998 7.4018 -0.3757 0.6282 9.6398 7.830 4.610 0.092 0.019 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Pro Trp
+0.002120 6.040 0.163 0.120 0.128 -0.998 0.1850 10.7400 11.1900 4.3000 8.030 4.270 -0.052 -0.073 1 0.00 0.00 0.00 0.00 0.00 0.00 0.60 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Pro Tyr
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+0.017800 5.780 0.196 0.036 0.185 -0.813 0.3300 12.4200 11.5200 4.5000 6.550 3.480 0.100 0.130 1 0.00 0.00 0.00 0.00 0.00 0.00 0.60 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Pro Thr
+0.019200 5.462 0.192 0.089 0.115 -0.581 0.3500 12.4300 11.1400 4.5000 6.330 3.370 0.110 0.120 1 0.00 0.00 0.00 0.00 0.00 0.00 0.60 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Pro Ser
+0.004400 6.180 0.172 0.101 0.214 -0.998 0.2300 12.1000 12.4300 4.5000 3.610 6.800 0.100 0.030 1 0.00 0.00 0.00 0.00 0.00 0.00 0.60 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Pro Gln
+0.008869 5.727 0.102 0.153 -0.607 0.025 0.2550 12.9010 11.5140 4.4149 3.660 6.890 0.120 0.050 1 0.00 0.00 0.00 0.00 0.00 0.00 0.60 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Pro Asn
+0.002180 6.839 0.154 -0.157 0.202 -0.998 2.6700 1.5700 2.2200 13.6000 7.106 3.942 0.084 -0.120 1 0.00 0.00 0.00 0.00 0.00 0.00 0.50 0.00 0.00 0.60 0.0000 0.000000 2.93 2.03 0.00 0.00 0.00 0.00 1.09 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Pro Glu
+0.001150 7.132 0.143 -0.171 0.134 -0.998 2.7500 1.7000 2.2300 13.6000 6.812 3.778 0.105 -0.006 1 0.00 0.00 0.00 0.00 0.00 0.00 0.50 0.00 0.00 0.50 0.0000 0.000000 2.29 0.79 0.00 0.00 0.00 0.00 0.98 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Pro Asp
+0.000270 7.490 0.113 0.046 0.012 -0.998 0.2150 10.2300 10.6900 4.4000 7.250 3.860 -0.005 0.088 1 0.00 0.00 0.00 0.00 0.00 0.00 0.60 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Pro His
+0.000150 7.600 0.137 0.141 0.314 -0.998 2.5500 0.5100 1.3300 13.6000 8.000 4.440 -0.080 0.060 1 0.00 0.00 0.00 0.00 0.00 0.00 0.80 0.00 0.00 0.30 0.0000 0.000000 2.18 0.52 0.00 0.00 0.00 0.00 0.06 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Pro Arg
+0.000816 7.265 0.251 0.124 -0.143 -0.998 2.6400 0.7700 1.6200 13.5822 7.608 4.220 -0.002 -0.143 1 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.70 0.0000 0.000000 2.12 0.26 0.00 0.00 0.00 0.00 0.95 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Pro Lys
+0.010200 4.710 0.349 0.349 0.535 0.535 49.9300 -0.5300 0.4670 5.7100 7.810 7.810 0.170 0.170 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Pro Pro
+0.006280 5.701 0.286 0.003 0.207 -0.998 0.1875 10.4300 10.8900 4.4000 7.570 4.030 0.043 -0.039 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Met Cys
+0.222400 4.390 0.587 0.587 0.892 0.892 9.1300 -0.2700 0.6570 33.0700 9.590 0.000 0.210 0.210 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Met Met
+0.003194 6.010 0.374 0.370 -0.487 0.078 0.2127 12.9137 11.7580 4.5435 7.777 3.784 0.279 0.172 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Met Phe
+0.010800 5.450 0.464 0.444 0.960 0.419 13.5000 -0.2200 0.6900 32.7000 7.040 6.900 0.210 0.270 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Met Ile
+0.043412 5.454 0.444 0.464 0.419 0.960 13.4913 -0.2275 0.6761 32.7382 6.897 7.040 0.267 0.213 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Met Leu
+0.067200 5.210 0.253 0.586 0.531 0.969 4.5500 1.4100 2.1100 11.0000 6.420 4.630 -0.070 0.060 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Met Val
+0.007200 5.460 0.411 0.481 0.191 -0.505 0.2072 12.7699 12.4181 4.4804 3.970 8.160 0.150 0.220 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Met Trp
+0.000140 7.130 0.203 0.062 0.074 -0.998 0.2000 12.8000 11.0300 3.9000 9.810 5.220 -0.070 -0.200 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Met Tyr
+0.029696 4.997 0.383 0.377 0.386 0.821 12.1823 -0.2949 0.6215 31.2556 7.464 5.388 0.831 0.099 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Met Ala
+0.000002 9.490 -0.006 0.124 -0.085 -0.997 12.1500 -0.3600 0.5900 31.3000 7.160 5.160 -0.120 0.230 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Met Gly
+0.005600 6.080 0.240 -0.032 0.063 -0.998 0.2100 10.4100 10.6400 4.4000 7.380 3.930 0.080 0.090 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Met Thr
+0.000480 7.040 0.220 -0.008 0.061 -0.998 0.1700 12.7200 12.4300 4.4000 7.080 3.770 0.080 0.010 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Met Ser
+0.000400 7.400 0.201 0.044 0.217 -0.998 0.2000 11.4100 10.8600 4.2000 8.310 4.420 -0.050 -0.000 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Met Gln
+0.007708 5.605 0.296 0.043 0.285 -0.998 0.1800 10.5948 10.7968 4.3661 7.660 4.070 0.000 0.000 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Met Asn
+0.006550 6.004 0.205 -0.311 0.011 -0.998 2.4000 1.1648 1.9383 13.5638 7.954 4.412 0.150 -0.250 1 0.00 0.00 0.00 0.00 0.50 0.00 0.00 0.00 0.00 0.60 0.0000 0.000000 3.52 2.80 0.00 0.00 0.00 0.00 1.26 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Met Glu
+0.007600 5.530 0.266 -0.594 -0.224 -0.998 2.3150 0.0300 1.3700 13.7000 6.540 3.630 0.340 -0.110 1 0.00 0.00 0.00 0.00 0.50 0.00 0.00 0.00 0.00 0.50 0.0000 0.000000 3.29 2.53 0.00 0.00 0.00 0.00 1.24 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Met Asp
+0.003400 5.670 0.294 0.081 0.160 -0.998 0.1175 11.9600 13.7300 4.3200 7.700 4.090 -0.040 -0.090 1 0.00 0.00 0.00 0.00 0.60 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Met His
+0.000080 7.830 0.130 -0.131 -0.346 -0.998 2.4000 0.3700 1.1600 13.4000 9.660 5.360 -0.050 -0.110 1 0.00 0.00 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.30 0.0000 0.000000 4.87 4.28 0.00 0.00 0.00 0.00 0.10 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Met Arg
+0.150000 4.810 -0.152 -0.206 -0.566 -0.998 2.3000 0.5100 1.3000 13.4000 5.730 10.260 -0.660 -1.000 1 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.70 0.0000 0.000000 0.17 2.41 0.00 0.00 0.00 0.00 0.94 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Met Lys
+0.704308 4.079 0.456 0.343 -0.390 0.464 1.5888 1.7915 2.0459 31.6076 7.583 5.462 0.138 0.204 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Met Pro
+0.222400 4.390 0.587 0.587 0.892 0.892 9.1300 -0.2700 0.6570 33.0700 9.590 0.000 0.210 0.210 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Met Met
+0.000080 7.550 0.167 -0.011 -0.036 -0.998 0.1100 0.1380 6.2041 4.6801 6.670 3.550 0.203 0.027 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Phe Cys
+0.003194 6.010 0.370 0.374 0.078 -0.487 0.2127 12.9137 11.7580 4.5435 3.784 7.777 0.172 0.279 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Phe Met
+0.235600 4.760 0.581 0.581 0.914 0.914 0.8380 2.8800 2.8400 33.0900 10.830 0.000 0.157 0.157 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Phe Phe
+0.000600 6.790 0.279 0.346 0.371 -0.372 0.2700 13.2400 11.8100 4.5000 3.890 8.000 0.130 0.250 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Phe Ile
+0.002156 6.778 0.346 0.278 -0.372 0.371 0.2682 13.2550 11.8186 4.4958 8.000 3.893 0.254 0.128 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Phe Leu
+0.007200 6.020 0.414 0.308 0.314 0.734 0.3300 8.3600 7.5100 3.8000 8.040 4.280 0.200 0.040 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Phe Val
+0.179176 4.690 0.664 0.589 0.993 0.849 0.1885 13.8793 12.6256 4.2956 4.389 9.020 0.349 0.167 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Phe Trp
+0.000116 8.160 0.129 0.015 0.056 -0.998 0.1625 15.3200 13.7100 3.8000 9.830 5.230 -0.360 -0.010 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Phe Tyr
+0.000272 7.170 0.206 0.142 -0.750 -0.006 0.1790 12.6554 11.4120 4.3202 7.330 3.899 0.092 0.074 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Phe Ala
+0.000010 6.930 0.033 0.423 0.225 -0.997 15.3800 -1.3100 -0.0500 31.4000 4.620 3.330 -0.040 0.530 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Phe Gly
+0.000078 8.080 0.146 -0.019 -0.056 -0.998 0.1125 0.1100 5.9200 4.7000 6.450 3.430 0.210 0.160 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Phe Thr
+0.000060 7.910 0.109 -0.063 -0.248 -0.998 0.1100 0.0300 5.9500 4.7000 6.450 3.430 0.270 0.060 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Phe Ser
+0.000093 7.683 0.148 0.086 -0.042 -0.998 0.1150 7.8500 11.6600 4.4000 7.700 4.090 0.090 0.020 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Phe Gln
+0.000106 7.428 0.158 0.014 -0.051 -0.998 0.1175 0.2640 6.2841 4.6946 6.600 3.510 0.198 0.055 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Phe Asn
+0.003800 6.250 0.150 -0.422 -0.300 -0.998 2.4600 0.0900 1.3900 13.6000 7.320 4.060 0.260 -0.230 1 0.00 0.00 0.00 0.00 0.50 0.00 0.00 0.00 0.00 0.60 0.0000 0.000000 2.72 2.07 0.00 0.00 0.00 0.00 1.24 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Phe Glu
+0.003590 6.230 0.162 -0.445 -0.255 -0.998 1.9500 0.1500 1.5700 13.7000 6.860 3.810 0.310 -0.070 1 0.00 0.00 0.00 0.00 0.50 0.00 0.00 0.00 0.00 0.50 0.0000 0.000000 2.99 2.08 0.00 0.00 0.00 0.00 1.25 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Phe Asp
+0.004080 5.550 0.299 0.100 0.325 -0.998 0.1400 10.5400 11.5200 4.3000 8.280 4.410 -0.000 -0.150 1 0.00 0.00 0.00 0.00 0.60 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Phe His
+0.000060 7.502 0.161 0.105 0.244 -0.998 2.5900 0.4000 1.3100 13.5000 8.119 4.503 -0.076 -0.084 1 0.00 0.00 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.30 0.0000 0.000000 2.18 0.53 0.00 0.00 0.00 0.00 0.01 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Phe Arg
+0.000045 7.980 0.125 0.002 0.067 -0.998 2.7000 0.2000 1.0800 13.4000 8.800 4.880 -0.130 -0.330 1 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.70 0.0000 0.000000 2.12 0.16 0.00 0.00 0.00 0.00 0.71 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Phe Lys
+0.056000 4.810 0.462 0.476 0.408 0.955 3.0600 0.2200 0.9900 32.9000 8.010 6.360 0.040 0.090 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Phe Pro
+0.003194 6.010 0.370 0.374 0.078 -0.487 0.2127 12.9137 11.7580 4.5435 3.784 7.777 0.172 0.279 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Phe Met
+0.235600 4.760 0.581 0.581 0.914 0.914 0.8380 2.8800 2.8400 33.0900 10.830 0.000 0.157 0.157 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Phe Phe
+0.008364 5.626 0.013 0.186 -0.998 0.118 0.3450 11.8400 11.0800 4.6000 3.240 6.080 0.090 0.070 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ala Cys
+0.029696 4.997 0.377 0.383 0.821 0.386 12.1823 -0.2949 0.6215 31.2556 5.388 7.464 0.099 0.831 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ala Met
+0.000272 7.170 0.142 0.206 -0.006 -0.750 0.1790 12.6554 11.4120 4.3202 3.899 7.330 0.074 0.092 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ala Phe
+0.001472 7.202 0.154 0.249 0.088 0.704 12.2400 -0.1000 0.7600 31.3000 5.341 7.415 0.096 0.126 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ala Ile
+0.000400 7.200 0.154 0.249 0.088 0.704 12.2400 -0.1000 0.7600 31.3000 5.340 7.410 0.100 0.130 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ala Leu
+0.002052 7.006 0.317 0.111 0.869 0.121 9.3652 0.2400 0.9894 32.0718 7.046 5.075 0.066 0.081 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ala Val
+0.000236 7.034 0.103 0.324 -0.290 -0.096 0.1648 13.1732 11.7606 4.4984 3.898 8.010 0.084 -0.175 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ala Trp
+0.000165 7.120 0.100 0.099 0.023 -0.998 0.1400 13.1600 12.7400 4.2000 8.010 4.260 -0.100 -0.100 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ala Tyr
+0.002000 6.400 0.238 0.238 0.503 0.503 16.6000 -0.0800 0.7800 31.7000 7.460 0.000 0.160 0.160 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ala Ala
+0.000020 7.920 0.005 0.039 0.002 -0.997 13.6700 -0.0500 0.8100 31.3000 5.880 4.240 0.010 0.190 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ala Gly
+0.014760 5.570 0.176 0.042 0.079 -0.732 0.3500 11.9100 11.2500 4.5000 6.100 3.250 0.070 0.150 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ala Thr
+0.016000 5.390 0.158 0.093 -0.061 -0.554 0.4400 11.7300 10.9400 4.6000 5.770 3.070 0.110 0.140 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ala Ser
+0.003600 6.010 0.154 0.074 0.109 -0.998 0.2450 12.5600 11.6400 4.4300 6.850 3.640 -0.010 0.060 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ala Gln
+0.009459 5.433 0.148 0.123 -0.052 -0.495 0.2551 11.9224 11.4828 4.5211 6.309 3.356 0.024 0.127 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ala Asn
+0.000960 7.010 0.139 -0.149 0.184 -0.998 2.5500 1.4600 2.1500 13.6000 6.830 3.790 0.060 -0.130 1 0.00 0.00 0.00 0.00 0.50 0.00 0.00 0.00 0.00 0.60 0.0000 0.000000 2.70 1.68 0.00 0.00 0.00 0.00 0.98 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ala Glu
+0.000640 7.240 0.136 -0.166 0.102 -0.998 2.6000 1.6500 2.2700 13.7000 6.380 3.540 0.110 0.010 1 0.00 0.00 0.00 0.00 0.50 0.00 0.00 0.00 0.00 0.50 0.0000 0.000000 3.14 2.16 0.00 0.00 0.00 0.00 1.02 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ala Asp
+0.003216 5.682 0.150 0.089 0.072 -0.998 0.1450 11.8531 12.1434 4.4212 7.096 3.775 -0.065 0.129 1 0.00 0.00 0.00 0.00 0.60 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ala His
+0.000260 6.863 0.083 0.122 0.396 -0.998 2.2500 0.2500 1.1000 13.5000 8.610 4.780 -0.220 0.030 1 0.00 0.00 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.30 0.0000 0.000000 2.13 0.28 0.00 0.00 0.00 0.00 0.59 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ala Arg
+0.000450 7.300 0.120 -0.080 0.263 -0.998 2.6250 0.7100 1.5400 13.6000 7.340 4.070 -0.050 -0.170 1 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.70 0.0000 0.000000 2.14 0.37 0.00 0.00 0.00 0.00 0.88 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ala Lys
+0.020800 5.364 0.127 0.127 0.318 -0.390 5.76770 0.4129 1.0912 31.2598 7.060 5.085 0.385 0.044 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ala Pro
+0.029696 4.997 0.377 0.383 0.821 0.386 12.1823 -0.2949 0.6215 31.2556 5.388 7.464 0.099 0.831 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ala Met
+0.000272 7.170 0.142 0.206 -0.006 -0.750 0.1790 12.6554 11.4120 4.3202 3.899 7.330 0.074 0.092 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ala Phe
+0.002000 6.400 0.238 0.238 0.503 0.503 16.6000 -0.0800 0.7800 31.7000 7.460 0.000 0.160 0.160 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ala Ala
+0.008364 5.626 0.013 0.186 -0.998 0.118 0.3450 11.8400 11.0800 4.6000 3.240 6.080 0.090 0.070 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ala Cys
+0.029696 4.997 0.377 0.383 0.821 0.386 12.1823 -0.2949 0.6215 31.2556 5.388 7.464 0.099 0.831 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ala Met
+0.000272 7.170 0.142 0.206 -0.006 -0.750 0.1790 12.6554 11.4120 4.3202 3.899 7.330 0.074 0.092 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ala Phe
+0.001472 7.202 0.154 0.249 0.088 0.704 12.2400 -0.1000 0.7600 31.3000 5.341 7.415 0.096 0.126 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ala Ile
+0.000400 7.200 0.154 0.249 0.088 0.704 12.2400 -0.1000 0.7600 31.3000 5.340 7.410 0.100 0.130 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ala Leu
+0.002052 7.006 0.317 0.111 0.869 0.121 9.3652 0.2400 0.9894 32.0718 7.046 5.075 0.066 0.081 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ala Val
+0.000236 7.034 0.103 0.324 -0.290 -0.096 0.1648 13.1732 11.7606 4.4984 3.898 8.010 0.084 -0.175 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ala Trp
+0.000165 7.120 0.100 0.099 0.023 -0.998 0.1400 13.1600 12.7400 4.2000 8.010 4.260 -0.100 -0.100 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ala Tyr
+0.002000 6.400 0.238 0.238 0.503 0.503 16.6000 -0.0800 0.7800 31.7000 7.460 0.000 0.160 0.160 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ala Ala
+0.000020 7.920 0.005 0.039 0.002 -0.997 13.6700 -0.0500 0.8100 31.3000 5.880 4.240 0.010 0.190 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ala Gly
+0.014760 5.570 0.176 0.042 0.079 -0.732 0.3500 11.9100 11.2500 4.5000 6.100 3.250 0.070 0.150 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ala Thr
+0.016000 5.390 0.158 0.093 -0.061 -0.554 0.4400 11.7300 10.9400 4.6000 5.770 3.070 0.110 0.140 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ala Ser
+0.003600 6.010 0.154 0.074 0.109 -0.998 0.2450 12.5600 11.6400 4.4300 6.850 3.640 -0.010 0.060 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ala Gln
+0.009459 5.433 0.148 0.123 -0.052 -0.495 0.2551 11.9224 11.4828 4.5211 6.309 3.356 0.024 0.127 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ala Asn
+0.000960 7.010 0.139 -0.149 0.184 -0.998 2.5500 1.4600 2.1500 13.6000 6.830 3.790 0.060 -0.130 1 0.00 0.00 0.00 0.00 0.50 0.00 0.00 0.00 0.00 0.60 0.0000 0.000000 2.70 1.68 0.00 0.00 0.00 0.00 0.98 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ala Glu
+0.000640 7.240 0.136 -0.166 0.102 -0.998 2.6000 1.6500 2.2700 13.7000 6.380 3.540 0.110 0.010 1 0.00 0.00 0.00 0.00 0.50 0.00 0.00 0.00 0.00 0.50 0.0000 0.000000 3.14 2.16 0.00 0.00 0.00 0.00 1.02 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ala Asp
+0.003216 5.682 0.150 0.089 0.072 -0.998 0.1450 11.8531 12.1434 4.4212 7.096 3.775 -0.065 0.129 1 0.00 0.00 0.00 0.00 0.60 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ala His
+0.000260 6.863 0.083 0.122 0.396 -0.998 2.2500 0.2500 1.1000 13.5000 8.610 4.780 -0.220 0.030 1 0.00 0.00 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.30 0.0000 0.000000 2.13 0.28 0.00 0.00 0.00 0.00 0.59 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ala Arg
+0.000450 7.300 0.120 -0.080 0.263 -0.998 2.6250 0.7100 1.5400 13.6000 7.340 4.070 -0.050 -0.170 1 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.70 0.0000 0.000000 2.14 0.37 0.00 0.00 0.00 0.00 0.88 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ala Lys
+0.020800 5.364 0.127 0.127 0.318 -0.390 5.76770 0.4129 1.0912 31.2598 7.060 5.085 0.385 0.044 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ala Pro
+0.029696 4.997 0.377 0.383 0.821 0.386 12.1823 -0.2949 0.6215 31.2556 5.388 7.464 0.099 0.831 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ala Met
+0.000272 7.170 0.142 0.206 -0.006 -0.750 0.1790 12.6554 11.4120 4.3202 3.899 7.330 0.074 0.092 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ala Phe
+0.002000 6.400 0.238 0.238 0.503 0.503 16.6000 -0.0800 0.7800 31.7000 7.460 0.000 0.160 0.160 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ala Ala
+0.002000 6.400 0.238 0.238 0.503 0.503 16.6000 -0.0800 0.7800 31.7000 7.460 0.000 0.160 0.160 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ala Ala
+2.76949E+00 4.11518E+00 -2.19532E-01 9.75111E-02 -7.01204E-01 -2.21605E-03 1.44301E+00 9.17819E+00 8.78757E-02 1.38940E+01 3.00690E+00 2.85388E+00 8.97030E-01 2.11029E-01 1 0 0 0 0 1.49320E+00 0 0.00000E+00 0 2.19070E-01 0.00000E+00 5.52066E+00 2.29224 6.46080E-01 1.81936E+01 0 0 0 1.55425E+00 0.00000E+00 1.66509E+00 4.51753E+00 5.42677E+00 8.39671E-01 2.57920E+00 1.66083E+00 1.00000E+00 9.03969E-01
+3.49142E+00 2.67101E+00 3.17207E-02 9.00000E-01 -8.22461E-01 7.34550E-01 3.36493E+00 9.93085E+00 3.46581E-02 1.38700E+01 2.53670E+00 2.40761E+00 9.95528E-01 6.07569E-01 1 0 0 0 0 1.49320E+00 0 0.00000E+00 0 2.19070E-01 0.00000E+00 4.71259E+00 3.85164 6.46080E-01 6.13848E-01 0 0 0 1.70368E+00 0.00000E+00 2.81819E+00 1.65648E+00 8.05822E-01 9.52858E-01 2.57920E+00 2.29756E+00 1.00000E+00 1.30771E+00
+2.80648E+00 4.78723E+00 -4.56319E-01 3.66512E-01 1.03797E-02 -9.69877E-02 5.12457E-01 8.56895E+00 3.65721E-02 1.39553E+01 2.87985E+00 2.73276E+00 9.13526E-01 7.98069E-01 1 0 0 0 0 1.49320E+00 0 0.00000E+00 0 2.19070E-01 0.00000E+00 3.41326E+00 2.7368 6.46080E-01 5.14094E-01 0 0 0 1.51203E+00 0.00000E+00 1.35470E+00 2.34659E+00 4.48174E+00 4.50972E-02 2.57920E+00 3.77892E+00 1.00000E+00 1.37820E+00
+3.60777E+00 4.73543E+00 -5.13711E-02 1.25426E-01 9.59925E-02 6.81451E-02 1.40547E+00 9.39769E+00 5.64959E-02 1.38969E+01 2.65045E+00 2.51555E+00 9.99843E-01 4.28818E-01 1 0 0 0 0 1.49320E+00 0 0.00000E+00 0 2.19070E-01 0.00000E+00 7.56067E+00 2.97734 6.46080E-01 6.79541E-01 0 0 0 1.66279E+00 0.00000E+00 1.70859E+00 1.10162E+00 2.32091E+00 3.47461E-02 2.57920E+00 3.91594E+00 1.00000E+00 1.27858E+00
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+6.04918E+00 3.64643E+00 -3.37943E-01 6.47644E-01 -3.07416E-02 5.71348E-01 1.83339E+00 9.37560E+00 1.79203E+00 1.39149E+01 2.14024E+00 2.03132E+00 9.79172E-01 4.92591E-01 1 0 0 0 0 1.46578E+00 0 0.00000E+00 0 1.11644E+00 0.00000E+00 5.80389E+00 4.12539 7.55100E-01 2.66445E+00 0 0 0 1.52978E+00 0.00000E+00 5.58165E+00 3.57423E+00 3.46574E-02 3.46613E-02 3.78210E+00 1.84092E+00 1.00000E+00 1.24482E+00
+3.10492E+00 3.66816E+00 -3.38128E-01 6.32560E-01 -8.57082E-01 3.07945E-01 2.04255E+00 9.77494E+00 1.19532E+00 1.38780E+01 2.62648E+00 2.49279E+00 8.26246E-01 6.25759E-01 1 0 0 0 0 2.08269E+00 0 0.00000E+00 0 7.60267E-01 0.00000E+00 6.77859E+00 4.83805 7.55100E-01 6.59835E-01 0 0 0 1.73477E+00 0.00000E+00 4.00982E+00 2.03504E+00 3.47285E-02 4.26411E-02 3.78210E+00 3.12267E+00 1.00000E+00 1.27817E+00
+6.22992E+00 3.13390E+00 1.69930E-02 5.83415E-01 -2.65220E-01 4.11602E-01 1.47796E+00 9.43029E+00 3.73717E-02 1.38975E+01 2.68773E+00 2.55091E+00 7.73444E-01 2.13267E-01 1 0 0 0 0 1.67784E+00 0 0.00000E+00 0 1.41061E+00 0.00000E+00 6.82061E+00 4.1718 7.55100E-01 6.72855E-01 0 0 0 1.64957E+00 0.00000E+00 3.34986E+00 3.16473E+00 3.46574E-02 6.87432E-02 3.78210E+00 2.09930E+00 1.00000E+00 1.29004E+00
+6.22992E+00 3.13390E+00 1.69930E-02 5.83415E-01 -2.65220E-01 4.11602E-01 1.47796E+00 9.43029E+00 3.73717E-02 1.38975E+01 2.68773E+00 2.55091E+00 7.73444E-01 2.13267E-01 1 0 0 0 0 1.67784E+00 0 0.00000E+00 0 1.41061E+00 0.00000E+00 6.82061E+00 4.1718 7.55100E-01 6.72855E-01 0 0 0 1.64957E+00 0.00000E+00 3.34986E+00 3.16473E+00 3.46574E-02 6.87432E-02 3.78210E+00 2.09930E+00 1.00000E+00 1.29004E+00
+3.75543E+00 3.36136E+00 -6.33286E-02 7.35839E-01 -9.97527E-01 2.50147E-01 2.83782E+00 9.51220E+00 3.52073E-02 1.38996E+01 2.61450E+00 2.48138E+00 7.93823E-01 3.68392E-01 1 0 0 0 0 2.21760E+00 0 2.69356E+00 0 2.18590E+00 9.53745E-01 1.43051E+01 3.14675 7.55100E-01 1.55626E+00 0 0 0 1.75864E+00 1.26504E+00 8.38762E+00 7.74879E+00 2.34613E-01 2.18917E-01 3.78210E+00 1.27194E-01 1.00000E+00 1.65970E+00
+6.53448E+00 3.06497E+00 -1.23530E-01 -2.44882E-01 -4.71815E-01 -2.13773E-01 2.91274E+00 9.69125E+00 6.10683E-02 1.38750E+01 2.88858E+00 2.74155E+00 2.91243E-01 2.25591E-01 1 0 0 0 0 1.98732E+00 0 1.14543E+00 0 1.14429E+00 3.94402E-01 8.98237E+00 4.06894 7.55100E-01 6.99473E-01 0 0 0 1.55498E+00 1.34262E+00 4.26414E+00 3.85766E+00 3.56723E-02 8.29407E-02 3.78210E+00 1.66734E+00 1.00000E+00 1.41601E+00
+6.95211E+00 4.15350E+00 1.06100E-01 1.06100E-01 8.50956E-02 8.50956E-02 5.04585E+00 0.00000E+00 3.49565E-02 1.37241E+01 5.05597E+00 5.05597E+00 1.32002E-01 1.32002E-01 1 0 0 0 0 2.00522E+00 0 2.00522E+00 0 1.16310E+00 1.16310E+00 3.59225E+00 4.20321 7.55102E-01 7.55102E-01 0 0 0 1.48324E+00 1.48324E+00 8.78257E+00 8.90742E+00 1.13779E+01 1.02795E+01 3.78209E+00 3.78209E+00 1.00000E+00 1.37869E+00
--- /dev/null
+4 6 0
+2 0 0 0 0 0 0 2 0 0 2 2 2 2 -1 -1 2 1 1 0 0 0 0 0 -1 -1 -1
+0.000197 7.877 0.080 0.080 -0.212 -0.212 0.3271 10.9336 9.3925 32.1007 5.930 5.930 0.080 0.080 1 0.00 0.00 0.00 0.00 0.60 0.00 0.60 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.95 183.96 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Cys Cys
+0.006280 5.701 0.286 0.003 0.207 -0.998 0.1875 10.4300 10.8900 4.4000 7.570 4.030 0.043 -0.039 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Met Cys
+0.222400 4.390 0.587 0.587 0.892 0.892 9.1300 -0.2700 0.6570 33.0700 9.590 0.000 0.210 0.210 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Met Met
+0.000080 7.550 0.167 -0.011 -0.036 -0.998 0.1100 0.1380 6.2041 4.6801 6.670 3.550 0.203 0.027 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Phe Cys
+0.003194 6.010 0.370 0.374 0.078 -0.487 0.2127 12.9137 11.7580 4.5435 3.784 7.777 0.172 0.279 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Phe Met
+0.235600 4.760 0.581 0.581 0.914 0.914 0.8380 2.8800 2.8400 33.0900 10.830 0.000 0.157 0.157 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Phe Phe
+0.000290 7.360 -0.030 0.186 -0.998 0.225 0.2800 12.9400 12.4300 4.4000 3.730 7.020 0.040 0.080 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ile Cys
+0.010800 5.450 0.444 0.464 0.419 0.960 13.5000 -0.2200 0.6900 32.7000 6.900 7.040 0.270 0.210 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ile Met
+0.000600 6.790 0.346 0.279 -0.372 0.371 0.2700 13.2400 11.8100 4.5000 8.000 3.890 0.250 0.130 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ile Phe
+0.042804 6.204 0.322 0.322 0.546 0.546 135.4970 -0.5891 0.4237 14.3730 10.360 0.000 0.171 0.171 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ile Ile
+0.001160 7.365 0.186 -0.003 0.225 -0.998 0.3000 12.9400 12.4300 4.4000 7.017 3.733 0.080 0.041 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Leu Cys
+0.043412 5.454 0.464 0.444 0.960 0.419 13.4913 -0.2275 0.6761 32.7382 7.040 6.897 0.213 0.267 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Leu Met
+0.002156 6.778 0.278 0.346 0.371 -0.372 0.2682 13.2550 11.8186 4.4958 3.893 8.000 0.128 0.254 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Leu Phe
+0.042804 6.204 0.322 0.322 0.546 0.546 135.4970 -0.5891 0.4237 14.3730 10.360 0.000 0.171 0.171 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Leu Ile
+0.042804 6.204 0.322 0.322 0.546 0.546 135.4970 -0.5891 0.4237 14.3730 10.360 0.000 0.171 0.171 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Leu Leu
+0.009880 6.210 0.009 0.001 0.078 -0.998 0.3500 12.6700 11.7100 4.4000 6.760 3.600 0.053 0.070 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Val Cys
+0.067200 5.210 0.586 0.253 0.969 0.531 4.5500 1.4100 2.1100 11.0000 4.630 6.420 0.060 -0.070 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Val Met
+0.007200 6.020 0.308 0.414 0.734 0.314 0.3300 8.3600 7.5100 3.8000 4.280 8.040 0.040 0.200 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Val Phe
+0.094380 5.685 0.425 0.245 0.990 0.250 9.6350 0.1459 0.9445 31.8673 5.686 7.894 0.067 -0.198 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Val Ile
+0.094380 5.685 0.425 0.245 0.990 0.250 9.6350 0.1459 0.9445 31.8673 5.686 7.894 0.067 -0.198 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Val Leu
+0.009271 7.054 0.158 0.158 0.267 0.267 149.7620 -0.5569 0.4477 5.8356 8.890 0.000 0.105 0.105 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Val Val
+0.000108 7.106 0.112 0.089 -0.998 -0.032 0.1223 11.8285 11.0475 4.0572 4.828 9.076 -0.098 -0.126 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Trp Cys
+0.007200 5.460 0.481 0.411 -0.505 0.191 0.2072 12.7699 12.4181 4.4804 8.160 3.970 0.220 0.150 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Trp Met
+0.179176 4.690 0.589 0.664 0.849 0.993 0.1885 13.8793 12.6256 4.2956 9.020 4.389 0.167 0.349 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Trp Phe
+0.024976 5.334 0.547 0.445 0.428 0.978 0.2044 13.2230 12.1844 4.4618 8.227 4.003 0.234 0.017 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Trp Ile
+0.024976 5.334 0.547 0.445 0.428 0.978 0.2044 13.2230 12.1844 4.4618 8.227 4.003 0.234 0.017 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Trp Leu
+0.009600 5.720 0.505 0.310 0.424 0.779 0.2000 13.1600 12.2500 4.5000 8.230 4.000 0.190 -0.070 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Trp Val
+0.756400 3.864 0.750 0.750 0.992 0.992 6.8186 -1.0347 0.3512 32.7335 8.716 0.000 0.002 0.002 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Trp Trp
+0.003008 5.596 0.103 0.148 -0.997 0.121 0.1128 12.8934 13.3251 4.2332 4.299 8.082 -0.099 -0.065 1 0.00 0.00 0.00 0.00 0.60 0.00 0.60 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 1.69 179.36 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Tyr Cys
+0.000140 7.130 0.062 0.203 -0.998 0.074 0.2000 12.8000 11.0300 3.9000 5.220 9.810 -0.200 -0.070 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Tyr Met
+0.000116 8.160 0.015 0.129 -0.998 0.056 0.1625 15.3200 13.7100 3.8000 5.230 9.830 -0.010 -0.360 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Tyr Phe
+0.000400 7.300 0.084 0.196 -0.998 0.199 0.1925 14.1200 13.2400 4.1000 4.580 8.610 -0.080 -0.060 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Tyr Ile
+0.000400 7.300 0.084 0.196 -0.998 0.199 0.1925 14.1200 13.2400 4.1000 4.580 8.610 -0.080 -0.060 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Tyr Leu
+0.000200 7.847 0.083 0.081 -0.998 0.059 0.1695 13.5461 13.3751 4.1859 4.368 8.210 -0.043 -0.009 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Tyr Val
+0.000057 8.490 0.091 0.027 -0.024 -0.998 0.1510 16.4500 13.8400 3.4000 10.950 5.820 -0.326 -0.030 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Tyr Trp
+0.000324 7.329 0.063 0.063 -0.304 -0.304 0.2174 14.2600 11.6496 32.0500 8.598 8.598 -0.232 -0.232 1 0.00 0.00 0.00 0.00 0.60 0.00 0.60 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.58 183.50 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Tyr Tyr
+0.008364 5.626 0.013 0.186 -0.998 0.118 0.3450 11.8400 11.0800 4.6000 3.240 6.080 0.090 0.070 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ala Cys
+0.029696 4.997 0.377 0.383 0.821 0.386 12.1823 -0.2949 0.6215 31.2556 5.388 7.464 0.099 0.831 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ala Met
+0.000272 7.170 0.142 0.206 -0.006 -0.750 0.1790 12.6554 11.4120 4.3202 3.899 7.330 0.074 0.092 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ala Phe
+0.001472 7.202 0.154 0.249 0.088 0.704 12.2400 -0.1000 0.7600 31.3000 5.341 7.415 0.096 0.126 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ala Ile
+0.000400 7.200 0.154 0.249 0.088 0.704 12.2400 -0.1000 0.7600 31.3000 5.340 7.410 0.100 0.130 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ala Leu
+0.002052 7.006 0.317 0.111 0.869 0.121 9.3652 0.2400 0.9894 32.0718 7.046 5.075 0.066 0.081 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ala Val
+0.000236 7.034 0.103 0.324 -0.290 -0.096 0.1648 13.1732 11.7606 4.4984 3.898 8.010 0.084 -0.175 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ala Trp
+0.000165 7.120 0.100 0.099 0.023 -0.998 0.1400 13.1600 12.7400 4.2000 8.010 4.260 -0.100 -0.100 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ala Tyr
+0.002000 6.400 0.238 0.238 0.503 0.503 16.6000 -0.0800 0.7800 31.7000 7.460 0.000 0.160 0.160 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ala Ala
+0.016040 5.080 0.005 0.097 0.024 -0.588 0.3150 11.7200 10.8400 4.5815 3.104 5.835 0.105 -0.003 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Gly Cys
+0.000002 9.490 0.124 -0.006 -0.997 -0.085 12.1500 -0.3600 0.5900 31.3000 5.160 7.160 0.230 -0.120 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Gly Met
+0.000010 6.930 0.423 0.033 -0.997 0.225 15.3800 -1.3100 -0.0500 31.4000 3.330 4.620 0.530 -0.040 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Gly Phe
+0.000020 8.790 0.018 -0.011 -0.997 -0.042 12.6200 -0.1500 0.7300 31.3000 4.940 6.860 0.150 -0.070 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Gly Ile
+0.000020 8.790 0.018 -0.011 -0.997 -0.042 12.6200 -0.1500 0.7300 31.3000 4.940 6.860 0.150 -0.070 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Gly Leu
+0.000100 7.690 -0.036 0.007 -0.997 0.000 12.8800 -0.0900 0.7700 31.3000 4.800 6.660 0.110 -0.020 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Gly Val
+0.000002 8.050 0.132 0.004 -0.997 0.014 15.6200 -1.0900 0.0900 31.4000 3.140 4.360 0.620 -0.040 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Gly Trp
+0.001400 5.530 -0.013 0.143 -0.062 -0.998 0.1175 11.1700 10.9600 4.3751 7.506 3.993 -0.075 0.004 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Gly Tyr
+0.000020 7.920 0.039 0.005 -0.997 0.002 13.6700 -0.0500 0.8100 31.3000 4.240 5.880 0.190 0.010 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Gly Ala
+0.004000 5.130 0.000 0.000 0.000 0.000 90.0000 -39.9000 50.6000 0.0100 0.001 0.000 0.000 0.000 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Gly Gly
+0.013480 5.828 -0.032 0.161 -0.997 0.084 0.2731 11.9626 11.5580 4.5258 3.356 6.309 0.134 0.075 1 0.00 0.00 0.00 0.00 0.60 0.00 0.60 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.61 179.42 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Thr Cys
+0.005600 6.080 -0.032 0.240 -0.998 0.063 0.2100 10.4100 10.6400 4.4000 3.930 7.380 0.090 0.080 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Thr Met
+0.000078 8.080 -0.019 0.146 -0.998 -0.056 0.1125 0.1100 5.9200 4.7000 3.430 6.450 0.160 0.210 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Thr Phe
+0.018120 6.100 -0.008 0.232 -0.998 0.259 0.3550 10.4200 10.3000 4.5000 3.720 7.000 0.110 0.100 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Thr Ile
+0.018120 6.100 -0.008 0.232 -0.998 0.259 0.3550 10.4200 10.3000 4.5000 3.720 7.000 0.110 0.100 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Thr Leu
+0.020280 6.130 0.043 0.078 -0.553 0.012 0.3600 12.7700 11.6800 4.4000 3.620 6.800 0.120 0.050 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Thr Val
+0.000024 8.230 0.115 0.128 0.073 -0.998 0.1120 0.0400 6.8500 4.7000 6.780 3.610 0.090 0.300 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Thr Trp
+0.009648 5.192 0.030 0.326 -0.997 0.249 0.0859 10.2929 14.4122 4.4484 3.827 7.194 0.037 0.068 1 0.00 0.00 0.00 0.00 0.60 0.00 0.60 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.48 179.42 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Thr Tyr
+0.014760 5.570 0.042 0.176 -0.732 0.079 0.3500 11.9100 11.2500 4.5000 3.250 6.100 0.150 0.070 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Thr Ala
+0.015080 5.400 0.045 -0.036 -0.669 -0.071 0.3500 11.7900 10.8400 4.6000 3.100 5.830 0.170 -0.010 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Thr Gly
+0.000688 7.762 0.048 0.048 -0.250 -0.250 0.3906 11.4382 9.2197 32.0969 6.086 6.086 0.142 0.142 1 0.00 0.00 0.00 0.00 0.60 0.00 0.60 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 1.61 184.04 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Thr Thr
+0.015776 5.424 0.024 0.177 -0.997 0.124 0.2647 12.1584 11.1709 4.5274 3.318 6.237 0.103 0.081 1 0.00 0.00 0.00 0.00 0.60 0.00 0.60 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.59 179.42 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ser Cys
+0.000480 7.040 -0.008 0.220 -0.998 0.061 0.1700 12.7200 12.4300 4.4000 3.770 7.080 0.010 0.080 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ser Met
+0.000060 7.910 -0.063 0.109 -0.998 -0.248 0.1100 0.0300 5.9500 4.7000 3.430 6.450 0.060 0.270 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ser Phe
+0.002000 6.990 0.003 0.199 -0.998 0.262 0.2900 12.6200 12.1800 4.5000 3.580 6.730 0.060 0.070 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ser Ile
+0.002000 6.990 0.003 0.199 -0.998 0.262 0.2900 12.6200 12.1800 4.5000 3.580 6.730 0.060 0.070 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ser Leu
+0.026800 5.730 0.092 0.082 -0.410 0.019 0.3525 12.3500 11.5600 4.5000 3.460 6.500 0.100 0.060 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ser Val
+0.000087 7.110 0.100 0.108 -0.041 -0.998 0.1000 0.1600 5.7473 4.7378 6.290 3.350 0.490 0.470 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ser Trp
+0.000112 7.362 -0.032 0.190 -0.997 0.030 0.0685 9.1227 14.8259 4.5192 3.679 6.916 -0.025 0.059 1 0.00 0.00 0.00 0.00 0.60 0.00 0.60 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 1.56 179.40 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ser Tyr
+0.016000 5.390 0.093 0.158 -0.554 -0.061 0.4400 11.7300 10.9400 4.6000 3.070 5.770 0.140 0.110 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ser Ala
+0.024400 4.970 0.109 -0.032 -0.545 -0.079 0.3700 11.6600 10.5500 4.6000 2.980 5.600 0.160 -0.010 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ser Gly
+0.010352 5.840 -0.001 0.131 -0.997 0.067 0.2772 12.0542 11.2851 4.5199 3.342 6.282 0.101 0.137 1 0.00 0.00 0.00 0.00 0.60 0.00 0.60 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.42 179.42 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ser Thr
+0.000528 7.070 0.068 0.068 -0.324 -0.324 0.3661 10.8060 8.7194 32.1058 5.522 5.522 0.134 0.134 1 0.00 0.00 0.00 0.00 0.60 0.00 0.60 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 2.30 184.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ser Ser
+0.010052 5.703 0.257 -0.013 0.249 -0.997 0.1875 12.1825 12.1306 4.4446 6.843 3.640 0.033 0.014 1 0.00 0.00 0.00 0.00 0.60 0.00 0.60 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.42 179.42 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Gln Cys
+0.000400 7.400 0.044 0.201 -0.998 0.217 0.2000 11.4100 10.8600 4.2000 4.420 8.310 -0.000 -0.050 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Gln Met
+0.000093 7.683 0.086 0.148 -0.998 -0.042 0.1150 7.8500 11.6600 4.4000 4.090 7.700 0.020 0.090 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Gln Phe
+0.007320 6.360 0.105 0.218 -0.998 0.336 0.3100 11.0100 10.6000 4.4000 4.010 7.530 0.070 0.040 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Gln Ile
+0.007320 6.360 0.105 0.218 -0.998 0.336 0.3100 11.0100 10.6000 4.4000 4.010 7.530 0.070 0.040 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Gln Leu
+0.000800 7.690 0.069 0.081 -0.998 0.109 0.3500 10.7100 10.2600 4.5000 3.750 7.050 0.090 0.040 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Gln Val
+0.000288 6.720 0.255 0.109 0.289 -0.998 0.1750 12.8300 10.9800 3.8000 9.900 5.270 -0.100 -0.120 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Gln Trp
+0.000180 7.336 0.186 0.037 0.044 -0.997 0.1452 14.4248 13.2877 4.0013 8.985 4.780 -0.051 -0.081 1 0.00 0.00 0.00 0.00 0.60 0.00 0.60 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.013 179.48 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Gln Tyr
+0.003600 6.010 0.074 0.154 -0.998 0.109 0.2450 12.5600 11.6400 4.4300 3.640 6.850 0.060 -0.010 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Gln Ala
+0.003360 5.790 0.113 -0.112 -0.755 -0.409 0.2200 12.4000 11.2600 4.5000 3.460 6.500 0.150 0.000 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Gln Gly
+0.015524 5.754 0.278 -0.027 0.265 -0.997 0.2006 12.2612 11.9510 4.4501 6.780 3.610 0.121 0.125 1 0.00 0.00 0.00 0.00 0.60 0.00 0.60 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.51 179.42 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Gln Thr
+0.009616 5.714 0.231 -0.015 0.182 -0.997 0.1950 12.1742 11.8768 4.4644 3.563 6.797 0.049 0.053 1 0.00 0.00 0.00 0.00 0.60 0.00 0.60 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.30 179.42 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Gln Ser
+0.000697 7.245 0.118 0.118 -0.228 -0.228 0.2061 12.2797 11.0383 32.0897 6.725 6.725 0.060 0.060 1 0.00 0.00 0.00 0.00 0.60 0.00 0.60 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.014 183.35 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Gln Gln
+0.006096 5.806 0.164 -0.009 -0.039 -0.997 0.1973 12.1786 11.7390 4.4732 6.628 3.526 0.094 0.063 1 0.00 0.00 0.00 0.00 0.60 0.00 0.60 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.424 179.42 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Asn Cys
+0.007708 5.605 0.043 0.296 -0.998 0.285 0.1800 10.5948 10.7968 4.3661 4.070 7.660 0.000 0.000 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Asn Met
+0.000106 7.428 0.014 0.158 -0.998 -0.051 0.1175 0.2640 6.2841 4.6946 3.510 6.600 0.055 0.198 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Asn Phe
+0.011252 6.000 0.041 0.216 -0.998 0.217 0.2500 12.2800 12.4400 4.4000 3.666 6.874 0.086 0.061 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Asn Ile
+0.011252 6.000 0.041 0.216 -0.998 0.217 0.2500 12.2800 12.4400 4.4000 3.666 6.874 0.086 0.061 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Asn Leu
+0.006752 6.267 0.037 0.089 -0.998 0.058 0.2850 12.9700 11.8700 4.4000 3.720 6.980 0.120 0.040 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Asn Val
+0.000143 7.175 0.117 0.082 0.035 -0.998 0.1450 12.6300 11.2200 3.9000 9.850 5.240 -0.050 -0.200 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Asn Trp
+0.003332 5.556 0.192 0.106 0.140 -0.997 0.1008 11.2155 14.0582 4.3836 7.448 3.962 0.009 -0.002 1 0.00 0.00 0.00 0.00 0.60 0.00 0.60 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.35 179.43 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Asn Tyr
+0.009459 5.433 0.123 0.148 -0.495 -0.052 0.2551 11.9224 11.4828 4.5211 3.356 6.309 0.127 0.024 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Asn Ala
+0.009383 5.171 0.120 -0.062 -0.474 -0.218 0.2150 12.4599 10.8459 4.5009 3.365 6.326 0.163 -0.010 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Asn Gly
+0.011308 5.747 0.195 -0.019 0.081 -0.997 0.2110 11.9417 11.8032 4.4950 6.518 3.467 0.116 0.128 1 0.00 0.00 0.00 0.00 0.60 0.00 0.60 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.40 179.42 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Asn Thr
+0.007644 5.648 0.184 0.006 0.031 -0.997 0.2223 12.1536 11.4410 4.4967 6.448 3.430 0.130 0.080 1 0.00 0.00 0.00 0.00 0.60 0.00 0.60 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.31 179.42 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Asn Ser
+0.006264 5.872 0.022 0.231 -0.997 0.136 0.1547 11.3067 12.8547 4.828 3.597 6.762 0.085 0.066 1 0.00 0.00 0.00 0.00 0.60 0.00 0.60 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.016 179.42 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Asn Gln
+0.000215 7.676 0.079 0.079 -0.270 -0.270 0.3700 2.9643 4.5246 32.1181 5.584 5.584 0.108 0.108 1 0.00 0.00 0.00 0.00 0.60 0.00 0.60 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.021 183.35 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Asn Asn
+0.000090 7.820 0.033 0.126 -0.998 0.130 0.3700 12.4900 11.4300 4.5000 3.460 6.510 0.010 0.040 1 0.00 0.00 0.00 0.00 0.50 0.00 0.60 0.00 0.60 0.00 0.0100 2.860000 1.14 2.08 0.00 1.15 0.00 0.69 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Glu Cys
+0.006550 6.004 -0.311 0.205 -0.998 0.011 2.4000 1.1648 1.9383 13.5638 4.412 7.954 -0.250 0.150 1 0.00 0.00 0.00 0.00 0.50 0.00 0.00 0.00 0.60 0.00 0.0000 0.000000 2.80 3.52 0.00 0.00 0.00 1.26 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Glu Met
+0.003800 6.250 -0.422 0.150 -0.998 -0.300 2.4600 0.0900 1.3900 13.6000 4.060 7.320 -0.230 0.260 1 0.00 0.00 0.00 0.00 0.50 0.00 0.00 0.00 0.60 0.00 0.0000 0.000000 2.07 2.72 0.00 0.00 0.00 1.24 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Glu Phe
+0.001900 7.340 -0.150 0.195 -0.998 0.348 2.6200 1.6200 2.3200 13.6000 4.190 7.550 0.350 -0.120 1 0.00 0.00 0.00 0.00 0.50 0.00 0.00 0.00 0.60 0.00 0.0000 0.000000 2.76 3.49 0.00 0.00 0.00 0.08 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Glu Ile
+0.001900 7.340 -0.150 0.195 -0.998 0.348 2.6200 1.6200 2.3200 13.6000 4.190 7.550 0.350 -0.120 1 0.00 0.00 0.00 0.00 0.50 0.00 0.00 0.00 0.60 0.00 0.0000 0.000000 2.76 3.49 0.00 0.00 0.00 1.29 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Glu Leu
+0.000470 8.250 -0.117 0.079 -0.998 0.148 2.5000 1.8500 2.4300 13.6000 4.070 7.330 -0.080 0.060 1 0.00 0.00 0.00 0.00 0.50 0.00 0.00 0.00 0.60 0.00 0.0000 0.000000 1.86 2.96 0.00 0.00 0.00 1.10 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Glu Val
+0.003250 5.950 -0.587 0.202 -0.998 -0.335 1.6500 0.1000 1.5500 13.7000 4.130 7.440 -0.290 0.290 1 0.00 0.00 0.00 0.00 0.50 0.00 0.00 0.00 0.60 0.00 0.0000 0.000000 1.45 2.63 0.00 0.00 0.00 1.16 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Glu Trp
+0.000068 7.844 -0.048 0.165 -0.998 -0.014 0.0568 6.4976 15.7526 4.6377 3.459 6.502 -0.069 0.290 1 0.00 0.00 0.00 0.00 0.50 0.00 0.60 0.00 0.60 0.00 0.0100 2.753050 1.01 2.01 -0.045 1.07 0.00 0.07 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Glu Tyr
+0.000960 7.010 -0.149 0.139 -0.998 0.184 2.5500 1.4600 2.1500 13.6000 3.790 6.830 -0.130 0.060 1 0.00 0.00 0.00 0.00 0.50 0.00 0.00 0.00 0.60 0.00 0.0000 0.000000 1.68 2.70 0.00 0.00 0.00 0.98 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Glu Ala
+0.000760 6.830 -0.140 -0.031 -0.998 -0.110 2.7000 1.4300 1.9500 13.6000 3.540 6.390 -0.050 0.030 1 0.00 0.00 0.00 0.00 0.50 0.00 0.00 0.00 0.60 0.00 0.0000 0.000000 1.60 2.65 0.00 0.00 0.00 0.82 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Glu Gly
+0.000210 7.520 0.042 0.098 -0.998 0.129 0.2900 12.6400 11.5200 4.5000 3.550 6.670 0.040 0.080 1 0.00 0.00 0.00 0.00 0.50 0.00 0.60 0.00 0.60 0.00 0.0100 2.960000 0.93 1.96 0.01 1.12 0.00 0.08 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Glu Thr
+0.000270 6.910 0.050 0.098 -0.998 -0.026 0.2600 12.5900 11.0500 4.5000 3.410 6.420 0.110 0.160 1 0.00 0.00 0.00 0.00 0.50 0.00 0.60 0.00 0.60 0.00 0.0100 3.370000 0.96 1.98 5.29 1.24 0.00 0.09 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Glu Ser
+0.000150 7.510 0.035 0.195 -0.998 0.187 0.2500 13.1800 11.6900 4.4000 3.820 7.180 -0.010 0.050 1 0.00 0.00 0.00 0.00 0.50 0.00 0.60 0.00 0.60 0.00 0.0100 2.820000 1.05 2.03 0.00 1.19 0.00 0.18 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Glu Gln
+0.002240 5.760 0.072 0.211 -0.998 0.162 0.2500 12.3600 11.7800 4.5000 3.570 6.720 -0.040 0.080 1 0.00 0.00 0.00 0.00 0.50 0.00 0.60 0.00 0.60 0.00 0.0100 2.960000 1.04 2.02 0.01 1.16 0.00 0.63 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Glu Asn
+0.000002 5.543 -0.991 -0.991 -0.990 -0.990 1.3764 2.6088 5.6220 1.3378 4.376 4.376 0.077 0.077 1 0.00 0.00 0.00 0.00 0.50 0.00 0.50 0.00 0.60 0.60 0.0166 4.917740 0.34 0.34 0.00 0.00 0.00 0.88 0.88 -2.6781 1.7077 2.6394 1.9437 8.025 0.000 1.00 0 Glu Glu
+0.002000 5.940 -0.019 0.151 -0.998 0.067 0.3800 12.2300 11.0100 4.5000 3.260 6.130 0.100 0.060 1 0.00 0.00 0.00 0.00 0.50 0.00 0.60 0.00 0.50 0.00 0.0100 3.600000 2.96 3.97 0.13 0.99 0.00 0.86 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Asp Cys
+0.007600 5.530 -0.594 0.266 -0.998 -0.224 2.3150 0.0300 1.3700 13.7000 3.630 6.540 -0.110 0.340 1 0.00 0.00 0.00 0.00 0.50 0.00 0.00 0.00 0.50 0.00 0.0000 0.000000 2.53 3.29 0.00 0.00 0.00 1.24 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Asp Met
+0.003590 6.230 -0.445 0.162 -0.998 -0.255 1.9500 0.1500 1.5700 13.7000 3.810 6.860 -0.070 0.310 1 0.00 0.00 0.00 0.00 0.50 0.00 0.00 0.00 0.50 0.00 0.0000 0.000000 2.08 2.99 0.00 0.00 0.00 1.25 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Asp Phe
+0.011110 6.150 -0.232 0.249 -0.998 0.356 2.5000 0.0000 1.4900 13.7000 3.580 6.450 -0.050 0.130 1 0.00 0.00 0.00 0.00 0.50 0.00 0.00 0.00 0.50 0.00 0.0000 0.000000 2.68 3.54 0.00 0.00 0.00 1.30 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Asp Ile
+0.011110 6.150 -0.232 0.249 -0.998 0.356 2.5000 0.0000 1.4900 13.7000 3.580 6.450 -0.050 0.130 1 0.00 0.00 0.00 0.00 0.50 0.00 0.00 0.00 0.50 0.00 0.0000 0.000000 2.68 3.54 0.00 0.00 0.00 1.30 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Asp Leu
+0.001800 7.270 -0.152 0.069 -0.998 0.084 2.6500 1.9100 2.4600 13.6000 3.880 6.990 0.010 0.080 1 0.00 0.00 0.00 0.00 0.50 0.00 0.00 0.00 0.50 0.00 0.0000 0.000000 0.42 2.19 0.00 0.00 0.00 1.10 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Asp Val
+0.000100 6.890 -0.556 0.100 -0.599 -0.998 1.8500 0.0300 1.3500 13.7000 7.210 4.000 -0.150 0.370 1 0.00 0.00 0.00 0.00 0.50 0.00 0.00 0.00 0.50 0.00 0.0000 0.000000 0.56 2.36 0.00 0.00 0.00 1.11 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Asp Trp
+0.000019 8.712 -0.089 0.140 -0.998 -0.108 0.0369 1.1387 16.2194 4.8019 3.053 5.740 0.132 0.549 1 0.00 0.00 0.00 0.00 0.50 0.00 0.60 0.00 0.50 0.00 0.0100 4.683640 3.02 4.02 -0.039 0.9107 0.00 0.06 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Asp Tyr
+0.000640 7.240 -0.166 0.136 -0.998 0.102 2.6000 1.6500 2.2700 13.7000 3.540 6.380 0.010 0.110 1 0.00 0.00 0.00 0.00 0.50 0.00 0.00 0.00 0.50 0.00 0.0000 0.000000 2.16 3.14 0.00 0.00 0.00 1.02 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Asp Ala
+0.000560 6.950 -0.138 -0.017 -0.998 -0.047 2.7000 1.6200 2.1200 13.7000 3.320 5.980 0.060 0.020 1 0.00 0.00 0.00 0.00 0.50 0.00 0.00 0.00 0.50 0.00 0.0000 0.000000 0.29 2.29 0.00 0.00 0.00 0.75 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Asp Gly
+0.003760 5.730 -0.054 0.189 -0.998 0.123 0.2500 13.0500 11.2200 4.5000 3.490 6.880 0.080 0.090 1 0.00 0.00 0.00 0.00 0.50 0.00 0.60 0.00 0.50 0.00 0.0100 3.180000 3.05 3.82 1.69 1.18 0.00 0.10 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Asp Thr
+0.000090 7.650 -0.019 0.123 -0.998 0.039 0.3400 12.4100 10.9500 4.5000 3.290 6.180 0.100 0.100 1 0.00 0.00 0.00 0.00 0.50 0.00 0.60 0.00 0.50 0.00 0.0100 2.810000 2.25 3.47 0.00 0.97 0.00 0.75 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Asp Ser
+0.002110 5.890 -0.026 0.246 -0.998 0.156 0.2200 12.4800 11.4700 4.5000 3.520 6.610 0.030 0.100 1 0.00 0.00 0.00 0.00 0.25 0.00 0.30 0.00 0.50 0.00 0.0100 4.070000 3.04 4.03 0.10 1.00 0.00 0.32 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Asp Gln
+0.002910 5.530 0.030 0.199 -0.998 0.091 0.2300 12.0100 11.1100 4.5000 3.290 6.180 0.120 0.160 1 0.00 0.00 0.00 0.00 0.50 0.00 0.60 0.00 0.50 0.00 0.0100 2.900000 2.05 3.03 0.16 1.08 0.00 0.35 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Asp Asn
+0.917580 3.967 0.083 0.059 0.992 0.395 2.3800 0.9900 1.6900 13.7000 3.500 6.300 0.480 -0.090 1 0.00 0.00 0.00 0.00 0.50 0.00 0.50 0.00 0.50 0.60 0.0001 4.990000 4.37 0.68 0.00 0.00 0.00 0.04 0.64 79.7000 51.2000 34.5000 4.6000 0.610 0.690 1.00 0 Asp Glu
+0.000002 5.549 -0.279 -0.279 -0.990 -0.990 0.0300 -156.3600 15.7600 13.0000 4.440 4.440 0.070 0.070 1 0.00 0.00 0.00 0.00 0.50 0.00 0.50 0.00 0.50 0.50 0.0009 5.000000 0.34 0.34 0.00 0.00 0.00 0.94 0.94 13.2341 -1.0427 0.0983 33.2754 9.290 0.000 1.00 0 Asp Asp
+0.005160 5.560 0.216 0.002 0.024 -0.997 0.1350 6.9300 9.7000 4.6000 6.780 3.610 0.130 0.003 1 0.00 0.00 0.00 0.00 0.60 0.00 0.60 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.43 179.42 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 His Cys
+0.003400 5.670 0.081 0.294 -0.998 0.160 0.1175 11.9600 13.7300 4.3200 4.090 7.700 -0.090 -0.040 1 0.00 0.00 0.00 0.00 0.60 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 His Met
+0.004080 5.550 0.100 0.299 -0.998 0.325 0.1400 10.5400 11.5200 4.3000 4.410 8.280 -0.150 -0.000 1 0.00 0.00 0.00 0.00 0.60 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 His Phe
+0.004880 6.160 0.070 0.230 -0.998 0.209 0.1725 12.0700 13.2900 4.4000 3.960 7.430 0.020 -0.000 1 0.00 0.00 0.00 0.00 0.60 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 His Ile
+0.004880 6.160 0.070 0.230 -0.998 0.209 0.1725 12.0700 13.2900 4.4000 3.960 7.430 0.020 -0.000 1 0.00 0.00 0.00 0.00 0.60 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 His Leu
+0.000376 7.810 0.045 0.068 -0.998 0.034 0.2100 13.2400 12.2400 4.3000 4.030 7.570 0.050 0.030 1 0.00 0.00 0.00 0.00 0.60 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 His Val
+0.000360 7.000 0.168 0.073 0.190 -0.998 0.2400 10.4400 11.0000 4.3000 7.940 4.220 -0.360 -0.260 1 0.00 0.00 0.00 0.00 0.60 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 His Trp
+0.005976 5.487 0.244 0.115 0.291 -0.997 0.1560 12.4536 13.3776 4.3034 7.721 4.107 -0.175 -0.119 1 0.00 0.00 0.00 0.00 0.60 0.00 0.60 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.43 179.43 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 His Tyr
+0.003216 5.682 0.089 0.150 -0.998 0.072 0.1450 11.8531 12.1434 4.4212 3.775 7.096 0.129 -0.065 1 0.00 0.00 0.00 0.00 0.60 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 His Ala
+0.000056 7.620 0.055 -0.036 -0.998 -0.147 0.1350 6.7100 9.4100 4.7000 3.100 5.840 0.210 -0.010 1 0.00 0.00 0.00 0.00 0.60 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 His Gly
+0.330940 4.205 0.439 0.092 0.886 -0.997 0.0246 -0.1247 17.0179 4.7732 6.062 3.225 0.335 0.096 1 0.00 0.00 0.00 0.00 0.60 0.00 0.60 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 1.88 179.43 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 His Thr
+0.000328 7.070 0.152 -0.026 0.002 -0.997 0.1238 11.8770 12.6687 4.4350 3.714 6.982 0.038 0.028 1 0.00 0.00 0.00 0.00 0.60 0.00 0.60 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.37 179.42 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 His Ser
+0.005392 5.709 0.204 0.108 0.130 -0.997 0.1300 11.7871 13.4240 4.3840 7.352 3.910 -0.013 0.013 1 0.00 0.00 0.00 0.00 0.60 0.00 0.60 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.36 179.43 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 His Gln
+0.000428 6.873 0.164 0.027 0.025 -0.997 0.1008 5.2468 10.7848 4.6802 6.349 3.477 0.140 0.111 1 0.00 0.00 0.00 0.00 0.60 0.00 0.60 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 -0.017 179.45 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 His Asn
+0.000090 7.800 0.005 0.160 -0.998 0.080 0.2100 13.5300 11.8900 4.3000 4.010 7.540 -0.100 0.060 1 0.00 0.00 0.00 0.00 0.60 0.00 0.50 0.00 0.00 0.60 0.0100 2.570000 1.15 2.08 0.00 1.07 0.00 0.30 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 His Glu
+0.000090 7.670 -0.043 0.153 -0.998 0.017 0.1800 12.8100 11.4700 4.4000 3.660 6.870 0.040 0.030 1 0.00 0.00 0.00 0.00 0.60 0.00 0.50 0.00 0.00 0.50 0.0100 2.610000 1.09 2.05 0.00 1.08 0.00 0.03 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 His Asp
+0.000774 6.590 0.140 0.140 -0.155 -0.155 0.1475 13.9418 11.2867 32.0631 8.023 8.023 -0.033 -0.033 1 0.00 0.00 0.00 0.00 0.60 0.00 0.60 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.088 183.37 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 His His
+0.000266 6.268 0.149 0.144 -0.998 0.138 0.1314 13.1833 12.5436 4.2357 4.222 7.937 0.051 -0.110 1 0.00 0.00 0.00 0.00 0.80 0.00 0.60 0.00 0.30 0.00 0.0100 2.905420 1.02 2.01 -0.047 1.38 0.00 0.14 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Arg Cys
+0.000080 7.830 -0.131 0.130 -0.998 -0.346 2.4000 0.3700 1.1600 13.4000 5.360 9.660 -0.110 -0.050 1 0.00 0.00 0.00 0.00 0.80 0.00 0.00 0.00 0.30 0.00 0.0000 0.000000 4.28 4.87 0.00 0.00 0.00 0.10 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Arg Met
+0.000060 7.502 0.105 0.161 -0.998 0.244 2.5900 0.4000 1.3100 13.5000 4.503 8.119 -0.084 -0.076 1 0.00 0.00 0.00 0.00 0.80 0.00 0.00 0.00 0.30 0.00 0.0000 0.000000 0.53 2.18 0.00 0.00 0.00 0.01 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Arg Phe
+0.000290 7.740 0.112 0.143 -0.998 0.355 2.3300 0.8200 1.5000 13.5000 5.160 9.300 0.020 -0.090 1 0.00 0.00 0.00 0.00 0.80 0.00 0.00 0.00 0.30 0.00 0.0000 0.000000 0.53 2.18 0.00 0.00 0.00 0.08 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Arg Ile
+0.000290 7.740 0.112 0.143 -0.998 0.355 2.3300 0.8200 1.5000 13.5000 5.160 9.300 0.020 -0.090 1 0.00 0.00 0.00 0.00 0.80 0.00 0.00 0.00 0.30 0.00 0.0000 0.000000 0.53 2.18 0.00 0.00 0.00 0.08 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Arg Leu
+0.000220 7.818 0.162 0.068 -0.998 0.115 2.4700 0.7000 1.4900 13.6000 4.460 8.040 0.163 -0.018 1 0.00 0.00 0.00 0.00 0.80 0.00 0.00 0.00 0.30 0.00 0.0000 0.000000 0.53 2.18 0.00 0.00 0.00 0.09 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Arg Val
+0.000049 7.006 0.151 0.023 -0.001 -0.998 2.7300 1.1100 1.9300 13.6000 7.510 4.160 0.057 -0.074 1 0.00 0.00 0.00 0.00 0.80 0.00 0.00 0.00 0.30 0.00 0.0000 0.000000 5.02 4.46 0.00 0.00 0.00 0.00 0.04 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Arg Trp
+0.000100 6.420 0.154 0.087 -0.998 0.060 0.2400 12.0400 12.6500 4.3000 3.950 7.430 0.040 -0.050 1 0.00 0.00 0.00 0.00 0.80 0.00 0.60 0.00 0.30 0.00 0.0100 3.280000 1.01 2.00 0.09 3.42 0.00 0.02 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Arg Tyr
+0.000260 6.863 0.122 0.083 -0.998 0.396 2.2500 0.2500 1.1000 13.5000 4.780 8.610 0.030 -0.220 1 0.00 0.00 0.00 0.00 0.80 0.00 0.00 0.00 0.30 0.00 0.0000 0.000000 0.28 2.13 0.00 0.00 0.00 0.59 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Arg Ala
+0.000075 7.150 0.141 -0.060 -0.998 -0.259 2.1500 0.1500 1.0200 13.6000 4.150 7.480 0.180 -0.030 1 0.00 0.00 0.00 0.00 0.80 0.00 0.00 0.00 0.30 0.00 0.0000 0.000000 0.39 2.15 0.00 0.00 0.00 0.59 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Arg Gly
+0.000058 7.383 0.129 0.109 -0.998 0.077 0.4945 3.4266 4.1466 1.6660 3.906 7.343 0.096 0.025 1 0.00 0.00 0.00 0.00 0.80 0.00 0.60 0.00 0.30 0.00 0.0100 2.928930 0.53 2.18 0.0001 1.36 0.00 0.20 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Arg Thr
+0.000141 6.477 0.145 0.152 -0.998 0.172 0.1312 12.5793 12.5274 4.3168 4.021 7.559 0.043 -0.176 1 0.00 0.00 0.00 0.00 0.80 0.00 0.60 0.00 0.30 0.00 0.0100 2.829920 1.02 2.01 -0.024 1.45 0.00 0.16 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Arg Ser
+0.000230 6.640 0.106 0.227 -0.998 0.340 0.1600 13.5100 12.6900 4.2000 4.390 8.250 0.030 -0.090 1 0.00 0.00 0.00 0.00 0.80 0.00 0.60 0.00 0.30 0.00 0.0100 3.100000 1.01 2.01 0.00 1.58 0.00 0.10 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Arg Gln
+0.000059 7.222 0.010 0.146 -0.998 0.163 2.5624 0.0021 1.0296 13.5889 4.379 7.186 0.130 -0.052 1 0.00 0.00 0.00 0.00 0.80 0.00 0.60 0.00 0.30 0.00 0.0100 2.866620 0.54 2.18 0.03 1.32 0.00 0.42 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Arg Asn
+0.080000 4.170 -0.279 0.227 0.000 0.000 5.6100 -0.1800 0.7600 13.2100 3.290 6.000 0.430 -0.990 4 1.24 0.47 1.00 1.00 0.10 2.27 0.50 1.84 0.03 0.83 0.0100 5.740000 3.34 2.51 0.00 0.00 39.77 1.55 1.34 0.1500 0.1500 0.1500 16.3800 4.000 7.790 2.28 0 Arg Glu
+0.010000 3.517 0.050 -0.924 0.000 0.000 3.6900 -0.4100 0.8800 13.6000 5.860 3.220 0.660 0.050 4 1.16 0.18 1.00 1.00 0.14 1.40 0.20 2.35 0.53 0.13 0.0100 5.537210 3.72 2.00 0.00 0.00 18.31 1.50 1.62 1.0000 1.0000 1.0000 34.0100 8.287 4.000 2.32 0 Arg Asp
+0.000210 6.210 0.134 0.215 -0.998 0.320 0.1300 13.6300 12.6500 4.1000 4.450 8.360 0.030 -0.040 1 0.00 0.00 0.00 0.00 0.80 0.00 0.60 0.00 0.30 0.00 0.0100 3.030000 1.01 2.00 0.00 1.75 0.00 0.04 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Arg His
+0.000022 7.578 0.146 0.146 -0.107 -0.107 0.3600 7.8000 7.9600 33.0000 6.470 0.000 0.170 0.170 1 0.00 0.00 0.00 0.00 0.80 0.00 0.80 0.00 0.30 0.30 0.0100 3.180000 0.41 0.41 0.00 0.00 0.00 0.01 0.01 87.6000 0.7301 0.4193 21.2000 1.210 0.000 1.00 0 Arg Arg
+0.001410 6.110 0.119 0.163 -0.998 0.230 0.1100 11.3400 12.6400 4.5000 3.580 6.720 -0.150 -0.020 1 0.00 0.00 0.00 0.00 1.00 0.00 0.60 0.00 0.70 0.00 0.0100 2.950000 0.98 1.99 0.04 1.16 0.00 0.40 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Lys Cys
+0.150000 4.810 -0.206 -0.152 -0.998 -0.566 2.3000 0.5100 1.3000 13.4000 10.260 5.730 -1.000 -0.660 1 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.70 0.00 0.0000 0.000000 2.41 0.17 0.00 0.00 0.00 0.94 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Lys Met
+0.000045 7.980 0.002 0.125 -0.998 0.067 2.7000 0.2000 1.0800 13.4000 4.880 8.800 -0.330 -0.130 1 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.70 0.00 0.0000 0.000000 0.16 2.12 0.00 0.00 0.00 0.71 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Lys Phe
+0.009900 6.219 -0.072 0.206 -0.998 0.353 2.4863 0.1000 1.3347 13.6170 3.920 7.068 -0.160 0.028 1 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.70 0.00 0.0000 0.000000 0.56 2.18 0.00 0.00 0.00 1.06 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Lys Ile
+0.009900 6.219 -0.072 0.206 -0.998 0.353 2.4863 0.1000 1.3347 13.6170 3.920 7.068 -0.160 0.028 1 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.70 0.00 0.0000 0.000000 0.56 2.18 0.00 0.00 0.00 1.06 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Lys Leu
+0.005015 6.461 -0.030 -0.062 -0.998 0.096 2.7200 0.1000 1.3300 13.6000 3.900 7.030 -0.090 0.010 1 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.70 0.00 0.0000 0.000000 0.50 2.17 0.00 0.00 0.00 1.03 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Lys Val
+0.253010 3.820 0.150 0.296 -0.998 0.997 3.2000 0.3100 1.2900 13.6000 3.830 6.910 -1.000 -0.140 1 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.70 0.00 0.0000 0.000000 4.46 5.01 0.00 0.00 0.00 0.02 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Lys Trp
+0.000040 7.140 0.131 0.202 -0.998 0.223 0.2000 13.2200 12.8900 4.2000 4.300 8.080 -0.250 0.000 1 0.00 0.00 0.00 0.00 1.00 0.00 0.60 0.00 0.70 0.00 0.0100 3.070000 1.00 1.20 1.10 1.72 0.00 0.04 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Lys Tyr
+0.000450 7.300 -0.080 0.120 -0.998 0.263 2.6250 0.7100 1.5400 13.6000 4.070 7.340 -0.170 -0.050 1 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.70 0.00 0.0000 0.000000 0.37 2.14 0.00 0.00 0.00 0.88 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Lys Ala
+0.000270 7.141 -0.065 -0.057 -0.998 -0.161 2.5000 0.7400 1.4800 13.6000 3.773 6.801 -0.033 0.020 1 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.70 0.00 0.0000 0.000000 0.22 2.12 0.00 0.00 0.00 0.80 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Lys Gly
+0.023936 5.047 0.047 -0.052 -0.419 -0.998 0.0917 4.3851 15.5174 4.7736 5.724 3.045 -0.997 -0.033 1 0.00 0.00 0.00 0.00 1.00 0.00 0.60 0.00 0.70 0.00 0.0100 2.976480 3.45 3.84 -0.147 1.63 0.00 1.03 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Lys Thr
+0.000042 7.558 0.112 0.147 -0.998 0.139 0.0849 7.9696 14.3032 4.6636 3.225 6.068 0.070 -0.001 1 0.00 0.00 0.00 0.00 1.00 0.00 0.60 0.00 0.70 0.00 0.0100 3.145200 0.92 1.96 1.15 1.37 0.00 0.64 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Lys Ser
+0.000040 8.120 0.097 0.149 -0.998 0.225 0.1100 11.3600 13.1300 4.4000 3.730 7.010 -0.070 -0.030 1 0.00 0.00 0.00 0.00 1.00 0.00 0.60 0.00 0.70 0.00 0.0100 2.780000 1.40 2.23 3.29 1.23 0.00 0.72 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Lys Gln
+0.000060 7.640 0.122 0.151 -0.998 0.182 0.1400 11.8600 12.4900 4.4000 3.840 7.210 -0.050 -0.120 1 0.00 0.00 0.00 0.00 1.00 0.00 0.60 0.00 0.70 0.00 0.0100 3.460000 4.83 5.09 3.02 2.50 0.00 1.16 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Lys Asn
+0.010000 5.489 0.200 -0.859 0.000 0.000 5.7400 -0.0300 0.9700 13.0400 6.790 3.730 0.230 0.010 4 0.20 1.41 1.00 1.00 0.20 2.25 1.30 2.25 0.13 1.13 0.0100 4.600000 3.43 2.00 0.00 0.00 43.61 1.72 1.80 0.0332 1.0000 1.0000 15.0452 3.350 4.000 5.99 0 Lys Glu
+0.010000 5.143 0.131 0.071 0.000 0.000 2.8500 0.4800 1.6100 13.7000 5.680 3.150 -1.000 0.200 4 0.04 1.16 1.00 1.00 0.20 1.93 1.24 2.20 0.13 0.26 0.0100 4.150000 3.66 2.00 0.00 0.00 26.41 1.34 1.99 0.0398 1.0000 1.0000 14.6000 5.279 4.000 8.92 0 Lys Asp
+0.000056 7.189 0.132 0.139 -0.998 0.039 0.1139 13.4212 12.6255 4.2295 4.250 7.990 -0.119 0.058 1 0.00 0.00 0.00 0.00 1.00 0.00 0.60 0.00 0.70 0.00 0.0100 3.171840 0.98 1.99 2.76 1.34 0.00 0.075 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Lys His
+0.431851 3.889 0.036 0.352 0.998 0.625 0.8968 0.0685 1.4970 13.7330 4.284 7.724 0.058 0.077 1 0.00 0.00 0.00 0.00 1.00 0.00 0.80 0.00 0.70 0.30 0.0070 3.295780 4.34 0.47 0.00 0.00 0.00 0.016 0.041 79.6633 0.6422 0.4326 4.5546 0.690 0.774 1.00 0 Lys Arg
+0.000542 5.582 0.397 0.397 0.257 0.257 0.3000 -0.5100 10.2600 33.0000 5.129 5.129 -0.160 -0.160 1 0.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 0.70 0.70 0.0001 3.000000 2.11 2.11 0.00 0.00 0.00 0.01 0.01 87.6000 64.0000 36.7000 21.2000 2.510 0.000 1.00 0 Lys Lys
+0.012840 5.650 0.188 0.065 0.121 -0.670 0.3100 12.0700 11.6700 4.5000 6.440 3.430 0.089 0.061 1 0.00 0.00 0.00 0.00 0.00 0.00 0.60 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Pro Cys
+0.704308 4.079 0.343 0.456 0.464 -0.390 1.5888 1.7915 2.0459 31.6076 5.462 7.583 0.204 0.138 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Pro Met
+0.056000 4.810 0.476 0.462 0.955 0.408 3.0600 0.2200 0.9900 32.9000 6.360 8.010 0.090 0.040 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Pro Phe
+0.022467 5.934 0.219 0.216 0.181 0.556 12.1155 -0.1817 0.7221 31.2463 5.457 7.579 0.119 0.001 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Pro Ile
+0.022467 5.934 0.219 0.216 0.181 0.556 12.1155 -0.1817 0.7221 31.2463 5.457 7.579 0.119 0.001 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Pro Leu
+0.373600 4.730 0.407 0.079 0.663 -0.564 1.8900 2.9400 2.8800 33.1000 5.160 7.160 0.210 0.030 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Pro Val
+0.062836 4.579 0.534 0.500 0.507 0.998 7.4018 -0.3757 0.6282 9.6398 7.830 4.610 0.092 0.019 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Pro Trp
+0.002120 6.040 0.163 0.120 0.128 -0.998 0.1850 10.7400 11.1900 4.3000 8.030 4.270 -0.052 -0.073 1 0.00 0.00 0.00 0.00 0.00 0.00 0.60 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Pro Tyr
+0.020800 5.364 0.127 0.127 -0.390 0.318 5.76770 0.4129 1.0912 31.2598 5.085 7.060 0.044 0.385 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Pro Ala
+0.000040 7.830 0.030 -0.008 -0.997 -0.042 13.2100 -0.1400 0.7500 31.3000 4.560 6.330 0.180 -0.040 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Pro Gly
+0.017800 5.780 0.196 0.036 0.185 -0.813 0.3300 12.4200 11.5200 4.5000 6.550 3.480 0.100 0.130 1 0.00 0.00 0.00 0.00 0.00 0.00 0.60 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Pro Thr
+0.019200 5.462 0.192 0.089 0.115 -0.581 0.3500 12.4300 11.1400 4.5000 6.330 3.370 0.110 0.120 1 0.00 0.00 0.00 0.00 0.00 0.00 0.60 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Pro Ser
+0.004400 6.180 0.172 0.101 0.214 -0.998 0.2300 12.1000 12.4300 4.5000 3.610 6.800 0.100 0.030 1 0.00 0.00 0.00 0.00 0.00 0.00 0.60 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Pro Gln
+0.008869 5.727 0.102 0.153 -0.607 0.025 0.2550 12.9010 11.5140 4.4149 3.660 6.890 0.120 0.050 1 0.00 0.00 0.00 0.00 0.00 0.00 0.60 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Pro Asn
+0.002180 6.839 0.154 -0.157 0.202 -0.998 2.6700 1.5700 2.2200 13.6000 7.106 3.942 0.084 -0.120 1 0.00 0.00 0.00 0.00 0.00 0.00 0.50 0.00 0.00 0.60 0.0000 0.000000 2.93 2.03 0.00 0.00 0.00 0.00 1.09 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Pro Glu
+0.001150 7.132 0.143 -0.171 0.134 -0.998 2.7500 1.7000 2.2300 13.6000 6.812 3.778 0.105 -0.006 1 0.00 0.00 0.00 0.00 0.00 0.00 0.50 0.00 0.00 0.50 0.0000 0.000000 2.29 0.79 0.00 0.00 0.00 0.00 0.98 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Pro Asp
+0.000270 7.490 0.113 0.046 0.012 -0.998 0.2150 10.2300 10.6900 4.4000 7.250 3.860 -0.005 0.088 1 0.00 0.00 0.00 0.00 0.00 0.00 0.60 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Pro His
+0.000150 7.600 0.137 0.141 0.314 -0.998 2.5500 0.5100 1.3300 13.6000 8.000 4.440 -0.080 0.060 1 0.00 0.00 0.00 0.00 0.00 0.00 0.80 0.00 0.00 0.30 0.0000 0.000000 2.18 0.52 0.00 0.00 0.00 0.00 0.06 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Pro Arg
+0.000816 7.265 0.251 0.124 -0.143 -0.998 2.6400 0.7700 1.6200 13.5822 7.608 4.220 -0.002 -0.143 1 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.70 0.0000 0.000000 2.12 0.26 0.00 0.00 0.00 0.00 0.95 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Pro Lys
+0.010200 4.710 0.349 0.349 0.535 0.535 49.9300 -0.5300 0.4670 5.7100 7.810 7.810 0.170 0.170 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Pro Pro
+0.006280 5.701 0.286 0.003 0.207 -0.998 0.1875 10.4300 10.8900 4.4000 7.570 4.030 0.043 -0.039 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Met Cys
+0.222400 4.390 0.587 0.587 0.892 0.892 9.1300 -0.2700 0.6570 33.0700 9.590 0.000 0.210 0.210 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Met Met
+0.003194 6.010 0.374 0.370 -0.487 0.078 0.2127 12.9137 11.7580 4.5435 7.777 3.784 0.279 0.172 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Met Phe
+0.010800 5.450 0.464 0.444 0.960 0.419 13.5000 -0.2200 0.6900 32.7000 7.040 6.900 0.210 0.270 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Met Ile
+0.043412 5.454 0.444 0.464 0.419 0.960 13.4913 -0.2275 0.6761 32.7382 6.897 7.040 0.267 0.213 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Met Leu
+0.067200 5.210 0.253 0.586 0.531 0.969 4.5500 1.4100 2.1100 11.0000 6.420 4.630 -0.070 0.060 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Met Val
+0.007200 5.460 0.411 0.481 0.191 -0.505 0.2072 12.7699 12.4181 4.4804 3.970 8.160 0.150 0.220 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Met Trp
+0.000140 7.130 0.203 0.062 0.074 -0.998 0.2000 12.8000 11.0300 3.9000 9.810 5.220 -0.070 -0.200 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Met Tyr
+0.029696 4.997 0.383 0.377 0.386 0.821 12.1823 -0.2949 0.6215 31.2556 7.464 5.388 0.831 0.099 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Met Ala
+0.000002 9.490 -0.006 0.124 -0.085 -0.997 12.1500 -0.3600 0.5900 31.3000 7.160 5.160 -0.120 0.230 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Met Gly
+0.005600 6.080 0.240 -0.032 0.063 -0.998 0.2100 10.4100 10.6400 4.4000 7.380 3.930 0.080 0.090 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Met Thr
+0.000480 7.040 0.220 -0.008 0.061 -0.998 0.1700 12.7200 12.4300 4.4000 7.080 3.770 0.080 0.010 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Met Ser
+0.000400 7.400 0.201 0.044 0.217 -0.998 0.2000 11.4100 10.8600 4.2000 8.310 4.420 -0.050 -0.000 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Met Gln
+0.007708 5.605 0.296 0.043 0.285 -0.998 0.1800 10.5948 10.7968 4.3661 7.660 4.070 0.000 0.000 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Met Asn
+0.006550 6.004 0.205 -0.311 0.011 -0.998 2.4000 1.1648 1.9383 13.5638 7.954 4.412 0.150 -0.250 1 0.00 0.00 0.00 0.00 0.50 0.00 0.00 0.00 0.00 0.60 0.0000 0.000000 3.52 2.80 0.00 0.00 0.00 0.00 1.26 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Met Glu
+0.007600 5.530 0.266 -0.594 -0.224 -0.998 2.3150 0.0300 1.3700 13.7000 6.540 3.630 0.340 -0.110 1 0.00 0.00 0.00 0.00 0.50 0.00 0.00 0.00 0.00 0.50 0.0000 0.000000 3.29 2.53 0.00 0.00 0.00 0.00 1.24 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Met Asp
+0.003400 5.670 0.294 0.081 0.160 -0.998 0.1175 11.9600 13.7300 4.3200 7.700 4.090 -0.040 -0.090 1 0.00 0.00 0.00 0.00 0.60 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Met His
+0.000080 7.830 0.130 -0.131 -0.346 -0.998 2.4000 0.3700 1.1600 13.4000 9.660 5.360 -0.050 -0.110 1 0.00 0.00 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.30 0.0000 0.000000 4.87 4.28 0.00 0.00 0.00 0.00 0.10 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Met Arg
+0.150000 4.810 -0.152 -0.206 -0.566 -0.998 2.3000 0.5100 1.3000 13.4000 5.730 10.260 -0.660 -1.000 1 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.70 0.0000 0.000000 0.17 2.41 0.00 0.00 0.00 0.00 0.94 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Met Lys
+0.704308 4.079 0.456 0.343 -0.390 0.464 1.5888 1.7915 2.0459 31.6076 7.583 5.462 0.138 0.204 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Met Pro
+0.222400 4.390 0.587 0.587 0.892 0.892 9.1300 -0.2700 0.6570 33.0700 9.590 0.000 0.210 0.210 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Met Met
+0.000080 7.550 0.167 -0.011 -0.036 -0.998 0.1100 0.1380 6.2041 4.6801 6.670 3.550 0.203 0.027 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Phe Cys
+0.003194 6.010 0.370 0.374 0.078 -0.487 0.2127 12.9137 11.7580 4.5435 3.784 7.777 0.172 0.279 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Phe Met
+0.235600 4.760 0.581 0.581 0.914 0.914 0.8380 2.8800 2.8400 33.0900 10.830 0.000 0.157 0.157 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Phe Phe
+0.000600 6.790 0.279 0.346 0.371 -0.372 0.2700 13.2400 11.8100 4.5000 3.890 8.000 0.130 0.250 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Phe Ile
+0.002156 6.778 0.346 0.278 -0.372 0.371 0.2682 13.2550 11.8186 4.4958 8.000 3.893 0.254 0.128 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Phe Leu
+0.007200 6.020 0.414 0.308 0.314 0.734 0.3300 8.3600 7.5100 3.8000 8.040 4.280 0.200 0.040 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Phe Val
+0.179176 4.690 0.664 0.589 0.993 0.849 0.1885 13.8793 12.6256 4.2956 4.389 9.020 0.349 0.167 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Phe Trp
+0.000116 8.160 0.129 0.015 0.056 -0.998 0.1625 15.3200 13.7100 3.8000 9.830 5.230 -0.360 -0.010 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Phe Tyr
+0.000272 7.170 0.206 0.142 -0.750 -0.006 0.1790 12.6554 11.4120 4.3202 7.330 3.899 0.092 0.074 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Phe Ala
+0.000010 6.930 0.033 0.423 0.225 -0.997 15.3800 -1.3100 -0.0500 31.4000 4.620 3.330 -0.040 0.530 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Phe Gly
+0.000078 8.080 0.146 -0.019 -0.056 -0.998 0.1125 0.1100 5.9200 4.7000 6.450 3.430 0.210 0.160 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Phe Thr
+0.000060 7.910 0.109 -0.063 -0.248 -0.998 0.1100 0.0300 5.9500 4.7000 6.450 3.430 0.270 0.060 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Phe Ser
+0.000093 7.683 0.148 0.086 -0.042 -0.998 0.1150 7.8500 11.6600 4.4000 7.700 4.090 0.090 0.020 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Phe Gln
+0.000106 7.428 0.158 0.014 -0.051 -0.998 0.1175 0.2640 6.2841 4.6946 6.600 3.510 0.198 0.055 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Phe Asn
+0.003800 6.250 0.150 -0.422 -0.300 -0.998 2.4600 0.0900 1.3900 13.6000 7.320 4.060 0.260 -0.230 1 0.00 0.00 0.00 0.00 0.50 0.00 0.00 0.00 0.00 0.60 0.0000 0.000000 2.72 2.07 0.00 0.00 0.00 0.00 1.24 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Phe Glu
+0.003590 6.230 0.162 -0.445 -0.255 -0.998 1.9500 0.1500 1.5700 13.7000 6.860 3.810 0.310 -0.070 1 0.00 0.00 0.00 0.00 0.50 0.00 0.00 0.00 0.00 0.50 0.0000 0.000000 2.99 2.08 0.00 0.00 0.00 0.00 1.25 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Phe Asp
+0.004080 5.550 0.299 0.100 0.325 -0.998 0.1400 10.5400 11.5200 4.3000 8.280 4.410 -0.000 -0.150 1 0.00 0.00 0.00 0.00 0.60 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Phe His
+0.000060 7.502 0.161 0.105 0.244 -0.998 2.5900 0.4000 1.3100 13.5000 8.119 4.503 -0.076 -0.084 1 0.00 0.00 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.30 0.0000 0.000000 2.18 0.53 0.00 0.00 0.00 0.00 0.01 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Phe Arg
+0.000045 7.980 0.125 0.002 0.067 -0.998 2.7000 0.2000 1.0800 13.4000 8.800 4.880 -0.130 -0.330 1 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.70 0.0000 0.000000 2.12 0.16 0.00 0.00 0.00 0.00 0.71 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Phe Lys
+0.056000 4.810 0.462 0.476 0.408 0.955 3.0600 0.2200 0.9900 32.9000 8.010 6.360 0.040 0.090 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Phe Pro
+0.003194 6.010 0.370 0.374 0.078 -0.487 0.2127 12.9137 11.7580 4.5435 3.784 7.777 0.172 0.279 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Phe Met
+0.235600 4.760 0.581 0.581 0.914 0.914 0.8380 2.8800 2.8400 33.0900 10.830 0.000 0.157 0.157 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Phe Phe
+0.008364 5.626 0.013 0.186 -0.998 0.118 0.3450 11.8400 11.0800 4.6000 3.240 6.080 0.090 0.070 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ala Cys
+0.029696 4.997 0.377 0.383 0.821 0.386 12.1823 -0.2949 0.6215 31.2556 5.388 7.464 0.099 0.831 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ala Met
+0.000272 7.170 0.142 0.206 -0.006 -0.750 0.1790 12.6554 11.4120 4.3202 3.899 7.330 0.074 0.092 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ala Phe
+0.001472 7.202 0.154 0.249 0.088 0.704 12.2400 -0.1000 0.7600 31.3000 5.341 7.415 0.096 0.126 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ala Ile
+0.000400 7.200 0.154 0.249 0.088 0.704 12.2400 -0.1000 0.7600 31.3000 5.340 7.410 0.100 0.130 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ala Leu
+0.002052 7.006 0.317 0.111 0.869 0.121 9.3652 0.2400 0.9894 32.0718 7.046 5.075 0.066 0.081 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ala Val
+0.000236 7.034 0.103 0.324 -0.290 -0.096 0.1648 13.1732 11.7606 4.4984 3.898 8.010 0.084 -0.175 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ala Trp
+0.000165 7.120 0.100 0.099 0.023 -0.998 0.1400 13.1600 12.7400 4.2000 8.010 4.260 -0.100 -0.100 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ala Tyr
+0.002000 6.400 0.238 0.238 0.503 0.503 16.6000 -0.0800 0.7800 31.7000 7.460 0.000 0.160 0.160 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ala Ala
+0.000020 7.920 0.005 0.039 0.002 -0.997 13.6700 -0.0500 0.8100 31.3000 5.880 4.240 0.010 0.190 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ala Gly
+0.014760 5.570 0.176 0.042 0.079 -0.732 0.3500 11.9100 11.2500 4.5000 6.100 3.250 0.070 0.150 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ala Thr
+0.016000 5.390 0.158 0.093 -0.061 -0.554 0.4400 11.7300 10.9400 4.6000 5.770 3.070 0.110 0.140 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ala Ser
+0.003600 6.010 0.154 0.074 0.109 -0.998 0.2450 12.5600 11.6400 4.4300 6.850 3.640 -0.010 0.060 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ala Gln
+0.009459 5.433 0.148 0.123 -0.052 -0.495 0.2551 11.9224 11.4828 4.5211 6.309 3.356 0.024 0.127 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ala Asn
+0.000960 7.010 0.139 -0.149 0.184 -0.998 2.5500 1.4600 2.1500 13.6000 6.830 3.790 0.060 -0.130 1 0.00 0.00 0.00 0.00 0.50 0.00 0.00 0.00 0.00 0.60 0.0000 0.000000 2.70 1.68 0.00 0.00 0.00 0.00 0.98 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ala Glu
+0.000640 7.240 0.136 -0.166 0.102 -0.998 2.6000 1.6500 2.2700 13.7000 6.380 3.540 0.110 0.010 1 0.00 0.00 0.00 0.00 0.50 0.00 0.00 0.00 0.00 0.50 0.0000 0.000000 3.14 2.16 0.00 0.00 0.00 0.00 1.02 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ala Asp
+0.003216 5.682 0.150 0.089 0.072 -0.998 0.1450 11.8531 12.1434 4.4212 7.096 3.775 -0.065 0.129 1 0.00 0.00 0.00 0.00 0.60 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ala His
+0.000260 6.863 0.083 0.122 0.396 -0.998 2.2500 0.2500 1.1000 13.5000 8.610 4.780 -0.220 0.030 1 0.00 0.00 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.30 0.0000 0.000000 2.13 0.28 0.00 0.00 0.00 0.00 0.59 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ala Arg
+0.000450 7.300 0.120 -0.080 0.263 -0.998 2.6250 0.7100 1.5400 13.6000 7.340 4.070 -0.050 -0.170 1 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.70 0.0000 0.000000 2.14 0.37 0.00 0.00 0.00 0.00 0.88 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ala Lys
+0.020800 5.364 0.127 0.127 0.318 -0.390 5.76770 0.4129 1.0912 31.2598 7.060 5.085 0.385 0.044 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ala Pro
+0.029696 4.997 0.377 0.383 0.821 0.386 12.1823 -0.2949 0.6215 31.2556 5.388 7.464 0.099 0.831 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ala Met
+0.000272 7.170 0.142 0.206 -0.006 -0.750 0.1790 12.6554 11.4120 4.3202 3.899 7.330 0.074 0.092 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ala Phe
+0.002000 6.400 0.238 0.238 0.503 0.503 16.6000 -0.0800 0.7800 31.7000 7.460 0.000 0.160 0.160 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ala Ala
+0.008364 5.626 0.013 0.186 -0.998 0.118 0.3450 11.8400 11.0800 4.6000 3.240 6.080 0.090 0.070 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ala Cys
+0.029696 4.997 0.377 0.383 0.821 0.386 12.1823 -0.2949 0.6215 31.2556 5.388 7.464 0.099 0.831 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ala Met
+0.000272 7.170 0.142 0.206 -0.006 -0.750 0.1790 12.6554 11.4120 4.3202 3.899 7.330 0.074 0.092 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ala Phe
+0.001472 7.202 0.154 0.249 0.088 0.704 12.2400 -0.1000 0.7600 31.3000 5.341 7.415 0.096 0.126 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ala Ile
+0.000400 7.200 0.154 0.249 0.088 0.704 12.2400 -0.1000 0.7600 31.3000 5.340 7.410 0.100 0.130 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ala Leu
+0.002052 7.006 0.317 0.111 0.869 0.121 9.3652 0.2400 0.9894 32.0718 7.046 5.075 0.066 0.081 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ala Val
+0.000236 7.034 0.103 0.324 -0.290 -0.096 0.1648 13.1732 11.7606 4.4984 3.898 8.010 0.084 -0.175 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ala Trp
+0.000165 7.120 0.100 0.099 0.023 -0.998 0.1400 13.1600 12.7400 4.2000 8.010 4.260 -0.100 -0.100 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ala Tyr
+0.002000 6.400 0.238 0.238 0.503 0.503 16.6000 -0.0800 0.7800 31.7000 7.460 0.000 0.160 0.160 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ala Ala
+0.000020 7.920 0.005 0.039 0.002 -0.997 13.6700 -0.0500 0.8100 31.3000 5.880 4.240 0.010 0.190 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ala Gly
+0.014760 5.570 0.176 0.042 0.079 -0.732 0.3500 11.9100 11.2500 4.5000 6.100 3.250 0.070 0.150 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ala Thr
+0.016000 5.390 0.158 0.093 -0.061 -0.554 0.4400 11.7300 10.9400 4.6000 5.770 3.070 0.110 0.140 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ala Ser
+0.003600 6.010 0.154 0.074 0.109 -0.998 0.2450 12.5600 11.6400 4.4300 6.850 3.640 -0.010 0.060 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ala Gln
+0.009459 5.433 0.148 0.123 -0.052 -0.495 0.2551 11.9224 11.4828 4.5211 6.309 3.356 0.024 0.127 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ala Asn
+0.000960 7.010 0.139 -0.149 0.184 -0.998 2.5500 1.4600 2.1500 13.6000 6.830 3.790 0.060 -0.130 1 0.00 0.00 0.00 0.00 0.50 0.00 0.00 0.00 0.00 0.60 0.0000 0.000000 2.70 1.68 0.00 0.00 0.00 0.00 0.98 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ala Glu
+0.000640 7.240 0.136 -0.166 0.102 -0.998 2.6000 1.6500 2.2700 13.7000 6.380 3.540 0.110 0.010 1 0.00 0.00 0.00 0.00 0.50 0.00 0.00 0.00 0.00 0.50 0.0000 0.000000 3.14 2.16 0.00 0.00 0.00 0.00 1.02 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ala Asp
+0.003216 5.682 0.150 0.089 0.072 -0.998 0.1450 11.8531 12.1434 4.4212 7.096 3.775 -0.065 0.129 1 0.00 0.00 0.00 0.00 0.60 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ala His
+0.000260 6.863 0.083 0.122 0.396 -0.998 2.2500 0.2500 1.1000 13.5000 8.610 4.780 -0.220 0.030 1 0.00 0.00 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.30 0.0000 0.000000 2.13 0.28 0.00 0.00 0.00 0.00 0.59 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ala Arg
+0.000450 7.300 0.120 -0.080 0.263 -0.998 2.6250 0.7100 1.5400 13.6000 7.340 4.070 -0.050 -0.170 1 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.70 0.0000 0.000000 2.14 0.37 0.00 0.00 0.00 0.00 0.88 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ala Lys
+0.020800 5.364 0.127 0.127 0.318 -0.390 5.76770 0.4129 1.0912 31.2598 7.060 5.085 0.385 0.044 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ala Pro
+0.029696 4.997 0.377 0.383 0.821 0.386 12.1823 -0.2949 0.6215 31.2556 5.388 7.464 0.099 0.831 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ala Met
+0.000272 7.170 0.142 0.206 -0.006 -0.750 0.1790 12.6554 11.4120 4.3202 3.899 7.330 0.074 0.092 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ala Phe
+0.002000 6.400 0.238 0.238 0.503 0.503 16.6000 -0.0800 0.7800 31.7000 7.460 0.000 0.160 0.160 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ala Ala
+0.002000 6.400 0.238 0.238 0.503 0.503 16.6000 -0.0800 0.7800 31.7000 7.460 0.000 0.160 0.160 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.000 0.000 1.00 0 Ala Ala
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+
+ -3.0057 3.505321 6.0636 3.5303
+ 2.690483 3.371882 4.195157 2.415078
+ 2.415078 0.000000 0.000000 0.000000
+
+ 3.824000 4.378585 3.785405 2.935082
+ 3.678429 4.576550 2.634640 2.634640
+ 0.000000 0.000000 0.000000
+
+ -0.1779 -3.4493 3.360749 4.211903
+ 5.240276 3.016734 3.016734 0.000000
+ 0.000000 0.000000
+
+ -9.4378 2.905459 3.641304 4.530360
+ 2.608049 2.608049 0.000000 0.000000
+ 0.000000
+
+ 2.252800 2.823350 3.512697 2.022197
+ 2.022197 0.000000 0.000000 0.000000
+
+
+ 3.538400 4.402332 2.534345 2.534345
+ 0.000000 0.000000 0.000000
+
+ 5.477200 3.153127 3.153127 0.000000
+ 0.000000 0.000000
+
+ 1.815200 1.815200 0.000000 0.000000
+ 0.000000
+
+ 1.815200 0.000000 0.000000 0.000000
+
+ 0.000000 0.000000 0.000000
+
+ 0.000000 0.000000
+
+ 0.000000
+
--- /dev/null
+10
+Calpha-SC
+Xlinks n a1 k1 d1 a2 k2 d2 a3 k3 d3
+Glu Glu ADH 2 2.9930 81.7300 3.112 0.516 289.782 3.840
+ 2 2.9930 81.7300 3.112 0.516 289.782 3.840
+Glu Asp ADH 2 2.9930 81.7300 3.112 0.516 289.782 3.840
+ 1 2.2840 241.025 2.490
+Asp Glu ADH 1 2.2840 241.025 2.490
+ 2 2.9930 81.7300 3.112 0.516 289.782 3.840
+Asp Asp ADH 1 2.2840 241.025 2.490
+ 1 2.2840 241.025 2.490
+Glu Glu PDH 2 2.8600 85.3370 3.120 0.611 277.283 3.841
+ 2 2.8600 85.3370 3.120 0.611 277.283 3.841
+Glu Asp PDH 2 2.8600 85.3370 3.120 0.611 277.283 3.841
+ 1 0.4800 226.446 2.486
+Asp Glu PDH 1 0.4800 226.446 2.486
+ 2 2.8600 85.3370 3.120 0.611 277.283 3.841
+Asp Asp PDH 1 0.4800 226.446 2.486
+ 1 0.4800 226.446 2.486
+Lys Lys BS2G 3 12.571 53.0540 3.411 2.445 8.78000 5.325 3.549 653.591 6.346
+ 3 12.571 53.0540 3.411 2.445 8.78000 5.325 3.549 653.591 6.346
+Lys Lys BS3 3 10.819 99.0490 3.526 2.449 8.56000 5.319 3.444 671.396 6.349
+ 3 10.819 99.0490 3.526 2.449 8.56000 5.319 3.444 671.396 6.349
+
+SC-SC
+Xlinks n a1 k1 d1 a2 k2 d2 a3 k3 d3
+Glu Glu ADH 3 5.103 11.597 4.225 3.150 1.158 8.325 2.322 3.817 11.707
+Glu Asp ADH 3 5.103 11.597 4.225 3.150 1.158 8.325 2.322 3.817 11.707
+Asp Glu ADH 3 5.103 11.597 4.225 3.150 1.158 8.325 2.322 3.817 11.707
+Asp Asp ADH 3 5.103 11.597 4.225 3.150 1.158 8.325 2.322 3.817 11.707
+Glu Glu PDH 3 6.811 38.486 4.490 7.703 1.361 7.797 2.159 0.800 12.634
+Glu Asp PDH 3 6.811 38.486 4.490 7.703 1.361 7.797 2.159 0.800 12.634
+Asp Glu PDH 3 6.811 38.486 4.490 7.703 1.361 7.797 2.159 0.800 12.634
+Asp Asp PDH 3 6.811 38.486 4.490 7.703 1.361 7.797 2.159 0.800 12.634
+Lys Lys BS2G 2 1.988 11.083 3.851 1.155 5.098 6.018
+Lys Lys BS3 2 2.943 2.6020 5.435 2.562 1.320 8.838
+
+Calpha-SC-SC
+Xlinks n vt0 a1 b1 a2 b2 a3 b3 a4 b4 a5 b5 a6 b6
+Glu Glu ADH 3 14.942 2.010 -11.207 -5.40500 4.255000 2.1080 -3.83200
+ 3 14.942 2.010 -11.207 -5.40500 4.255000 2.1080 -3.83200
+Glu Asp ADH 3 14.942 2.010 -11.207 -5.40500 4.255000 2.1080 -3.83200
+ 3 12.360 2.002 -9.5410 -2.39400 2.144000 2.6400 -0.78500
+Asp Glu ADH 3 12.360 2.002 -9.5410 -2.39400 2.144000 2.6400 -0.78500
+ 3 14.942 2.010 -11.207 -5.40500 4.255000 2.1080 -3.83200
+Asp Asp ADH 3 12.360 2.002 -9.5410 -2.39400 2.144000 2.6400 -0.78500
+ 3 12.360 2.002 -9.5410 -2.39400 2.144000 2.6400 -0.78500
+Glu Glu PDH 3 12.254 2.261 -9.2560 -2.77800 2.383000 2.0560 -0.96900
+ 3 12.254 2.261 -9.2560 -2.77800 2.383000 2.0560 -0.96900
+Glu Asp PDH 3 12.254 2.261 -9.2560 -2.77800 2.383000 2.0560 -0.96900
+ 3 13.282 2.569 -9.4350 -3.89000 3.168000 1.7440 -2.62900
+Asp Glu PDH 3 13.282 2.569 -9.4350 -3.89000 3.168000 1.7440 -2.62900
+ 3 12.254 2.261 -9.2560 -2.77800 2.383000 2.0560 -0.96900
+Asp Asp PDH 3 13.282 2.569 -9.4350 -3.89000 3.168000 1.7440 -2.62900
+ 3 13.282 2.569 -9.4350 -3.89000 3.168000 1.7440 -2.62900
+Lys Lys BS2G 6 3.001 1.985 -30.788 -89.7250 283.1590 -12.632 -269.469 34.2420 47.6250 22.775 -76.32600 71.6070 46.108
+ 6 3.001 1.985 -30.788 -89.7250 283.1590 -12.632 -269.469 34.2420 47.6250 22.775 -76.32600 71.6070 46.108
+Lys Lys BS3 6 2.680 0.553 -38.961 -453.759 1038.061 -6.3910 -867.092 136.004 363.329 9.5760 -1175.067 326.224 680.570
+ 6 2.680 0.553 -38.961 -453.759 1038.061 -6.3910 -867.092 136.004 363.329 9.5760 -1175.067 326.224 680.570
+
+Calpha-SC-SC-Calpha
+Xlinks n V0 V1 V2
+Glu Glu ADH 2 4.031 -0.675 -0.105
+Glu Asp ADH 2 4.031 -0.675 -0.105
+Asp Glu ADH 2 4.087 -0.822 -0.121
+Asp Asp ADH 2 4.087 -0.822 -0.121
+Glu Glu PDH 2 4.069 -0.793 -0.056
+Glu Asp PDH 2 4.069 -0.793 -0.056
+Asp Glu PDH 2 4.043 -0.723 -0.053
+Asp Asp PDH 2 4.043 -0.723 -0.053
+Lys Lys BS2G 2 4.017 -0.662 0.057
+Lys Lys BS3 2 3.942 -0.314 0.164
--- /dev/null
+4
+4.8145165473 3.5528019374 3.2426142541 0.1142767990
+ 1.87522 1.85046 -0.64470 4.9954535118 3.7932544509 1.9933872463 -1.0921591284 0.0 0.00 0.00 1.69662189233974 -0.326393632332379 10.83 0.75 2.7 -1 -1
+ 3.64162 2.32415 -0.85998 11.1506843871 15.8228933951 13.5905673219 8.3590616586 6.3577371874 3.1112702080 2.6914479943 2.34588070776756 -0.499385994897528 8.22 2.0 2 2.5 2.3
+ 3.72238 2.49887 -0.70149 5.8726343445 6.9080612227 5.1499398383 2.3313407803 1.2221152324 0.00 0.00 1.82271008395223 -0.624308346384547 13.33 0.45 2.7 -1 -1
+ 6.13014 4.13445 0.67449 8.5600130976 10.8455773951 9.3360538054 4.9738498593 3.1673115608 0.00 0.00 2.02224064965703 -1.64432052951488 8.17 1.4 3.1 -1 -1
+
call int_from_cart1(.false.)
do j=nnt+1,nct-1
mnum=molnum(j)
-! write (iout,*) "Check atom",j
+ write (iout,*) "Check atom",j,itype(j,mnum),vbld(j)
if (mnum.ne.1) cycle
if (itype(j,mnum).eq.ntyp1_molec(mnum)) cycle
- if (itype(j+1,molnum(j+1)).eq.ntyp1_molec(molnum(j+1))) cycle
+ if (itype(j-1,molnum(j-1)).eq.ntyp1_molec(molnum(j-1))) cycle
if ((vbld(j).lt.2.0d0 .or. vbld(j).gt.5.0d0).and.(mnum.ne.5)) then
if (j.gt.2) then
if (itel(j).ne.0 .and. itel(j-1).ne.0) then
- write (iout,*) "Conformation",jjj,jj+1
+ write (iout,*) "Conformation",jjj,jj+1,itype(j-1,molnum(j-1)),itype(j,mnum)
write (iout,*) "Bad CA-CA bond length",j," ",vbld(j),itel(j),&
chalen
write (iout,*) "The Cartesian geometry is:"
use control_data, only: titel,outpdb,outmol2,refstr,pdbref,&
iscode,symetr,punch_dist,print_dist,nstart,nend,&
caonly,iopt,efree,lprint_cart,lprint_int,rlamb_ele,&
- r_cut_ele,nclust,tor_mode,scelemode
+ r_cut_ele,nclust,tor_mode,scelemode,r_cut_mart,r_cut_ang,&
+ rlamb_mart
+ use geometry_data, only:bordliptop,bordlipbot,&
+ bufliptop,buflipbot,lipthick,lipbufthick
! implicit none
! include 'DIMENSIONS'
! include 'sizesclu.dat'
call reada(controlcard,'BOXX',boxxsize,100.0d0)
call reada(controlcard,'BOXY',boxysize,100.0d0)
call reada(controlcard,'BOXZ',boxzsize,100.0d0)
+ call reada(controlcard,"LIPTHICK",lipthick,0.0d0)
+ call reada(controlcard,"LIPAQBUF",lipbufthick,0.0d0)
+ if (lipthick.gt.0.0d0) then
+ bordliptop=(boxzsize+lipthick)/2.0
+ bordlipbot=bordliptop-lipthick
+ if ((bordliptop.gt.boxzsize).or.(bordlipbot.lt.0.0)) &
+ write(iout,*) "WARNING WRONG SIZE OF LIPIDIC PHASE"
+ buflipbot=bordlipbot+lipbufthick
+ bufliptop=bordliptop-lipbufthick
+ if ((lipbufthick*2.0d0).gt.lipthick) &
+ write(iout,*) "WARNING WRONG SIZE OF LIP AQ BUF"
+ endif !lipthick.gt.0
+ write(iout,*) "bordliptop=",bordliptop
+ write(iout,*) "bordlipbot=",bordlipbot
+ write(iout,*) "bufliptop=",bufliptop
+ write(iout,*) "buflipbot=",buflipbot
+
call readi(controlcard,'NCLUST',nclust,5)
! ions=index(controlcard,"IONS").gt.0
call readi(controlcard,"SCELEMODE",scelemode,0)
call reada(controlcard,"R_CUT_ELE",r_cut_ele,25.0d0)
call reada(controlcard,"LAMBDA_ELE",rlamb_ele,0.3d0)
write(iout,*) "R_CUT_ELE=",r_cut_ele
+ call reada(controlcard,"R_CUT_MART",r_cut_mart,15.0d0)
+ call reada(controlcard,"LAMBDA_MART",rlamb_mart,0.3d0)
+ call reada(controlcard,"R_CUT_ANG",r_cut_ang,4.2d0)
call readi(controlcard,'NEND',nend,0)
call reada(controlcard,'ECUT',ecut,10.0d0)
call reada(controlcard,'PROB',prob_limit,0.99d0)
call reada(weightcard,'WSCPHO',wscpho,0.0d0)
call reada(weightcard,'WPEPPHO',wpeppho,0.0d0)
call reada(weightcard,'WCATNUCL',wcatnucl,0.0d0)
-
+ call reada(weightcard,'WCATTRAN',wcat_tran,0.0d0)
call reada(weightcard,"D0CM",d0cm,3.78d0)
call reada(weightcard,"AKCM",akcm,15.1d0)
call reada(weightcard,"AKTH",akth,11.0d0)
call reada(weightcard,"DTRISS",dtriss,1.001D0)
call reada(weightcard,"SSSCALE",ssscale,1.0D0)
dyn_ss=(index(weightcard,'DYN_SS').gt.0)
+ call reada(weightcard,"LIPSCALE",lipscale,1.0D0)
+ call reada(weightcard,"WTL",wliptran,1.0D0)
call reada(weightcard,"HT",Ht,0.0D0)
if (dyn_ss) then
weights(48)=wpeppho
weights(49)=wpeppho
weights(50)=wcatnucl
-
+ weights(56)=wcat_tran
+ weights(22)=wliptran
write (iout,10) wsc,wscp,welec,wvdwpp,wbond,wang,wscloc,wtor,&
wtor_d,wstrain,wel_loc,wcorr,wcorr5,wcorr6,wturn3,&
open (iion,file=ionname,status='old')
call getenv('IONPAR_NUCL',ionnuclname)
open (iionnucl,file=ionnuclname,status='old')
+ call getenv('IONPAR_TRAN',iontranname)
+ open (iiontran,file=iontranname,status='old')
+
#ifndef OLDSCP
!
character(len=50) :: tytul
character(len=1) :: chainid(10)=(/'A','B','C','D','E','F',&
'G','H','I','J'/)
- integer :: ica(nres),k,iti1
+ integer :: ica(nres),k,iti1,ki
real(kind=8) :: etot,rmsd
integer :: iatom,ichain,ires,i,j,iti,mnum,mnum1,boxxxshift(3)
real(kind=8) :: boxxxx(3),cbeg(3),Rdist(3)
write (ipdb,'(a)') 'TER'
else
ires=ires+1
- if ((ires.eq.2).and.(mnum.ne.5)) then
- do j=1,3
- cbeg(j)=c(j,i-1)
- enddo
- endif
+! if (molnum(i).ge.1) then
+ if (i.le.3) then
+ ki=2
+ else
+ if (itype(i,mnum).ne.ntyp1_molec(mnum)) then
+ ki=ki+1
+ endif
+ endif
+! endif
+! print *,"tu2",i,k
+ if (itype(ki,mnum).eq.ntyp1_molec(mnum)) ki=ki+1
+ if (itype(ki,mnum).eq.ntyp1_molec(mnum)) ki=ki+1
+ do j=1,3
+ cbeg(j)=c(j,ki)
+ enddo
iatom=iatom+1
ica(i)=iatom
call to_box(c(1,i),c(2,i),c(3,i))
! include 'COMMON.IOUNITS'
real(kind=8) :: KE_total,mscab
- integer :: i,j,k,iti,mnum
+ integer :: i,j,k,iti,mnum,term
real(kind=8) :: KEt_p,KEt_sc,KEr_p,KEr_sc,incr(3),&
mag1,mag2,v(3)
#ifdef DEBUG
do j=1,3
incr(j)=d_t(j,0)
enddo
- do i=nnt,nct-1
+ term=nct-1
+! if (molnum(nct).gt.3) term=nct
+ do i=nnt,term
mnum=molnum(i)
- if (mnum.eq.5) mp(mnum)=msc(itype(i,mnum),mnum)
-! write (iout,*) "Kinetic trp:",i,(incr(j),j=1,3)
+ if (mnum.ge.5) mp(mnum)=msc(itype(i,mnum),mnum)
+! write (iout,*) "Kinetic trp:",i,(incr(j),j=1,3),mp(mnum)
+ if (mnum.gt.4) then
+ do j=1,3
+ v(j)=incr(j)+d_t(j,i)
+ enddo
+ else
do j=1,3
v(j)=incr(j)+0.5d0*d_t(j,i)
- enddo
+ enddo
+ endif
vtot(i)=v(1)*v(1)+v(2)*v(2)+v(3)*v(3)
KEt_p=KEt_p+mp(mnum)*(v(1)*v(1)+v(2)*v(2)+v(3)*v(3))
do j=1,3
do i=nnt,nct
mnum=molnum(i)
iti=iabs(itype(i,mnum))
- if (mnum.eq.5) then
- mscab=0.0d0
- else
+! if (mnum.ge.4) then
+! mscab=0.0d0
+! else
mscab=msc(iti,mnum)
- endif
+! endif
! if (itype(i,1).ne.10 .and. itype(i,1).ne.ntyp1) then
if (itype(i,1).eq.10 .or. itype(i,mnum).eq.ntyp1_molec(mnum)&
- .or.(mnum.eq.5)) then
+ .or.(mnum.ge.4)) then
do j=1,3
v(j)=incr(j)
enddo
enddo
endif
! write (iout,*) "Kinetic trsc:",i,(incr(j),j=1,3)
-! write (iout,*) "i",i," msc",msc(iti)," v",(v(j),j=1,3)
+! write (iout,*) "i",i," msc",msc(iti,mnum)," v",(v(j),j=1,3)
KEt_sc=KEt_sc+mscab*(v(1)*v(1)+v(2)*v(2)+v(3)*v(3))
vtot(i+nres)=v(1)*v(1)+v(2)*v(2)+v(3)*v(3)
do j=1,3
iti=iabs(itype(i,mnum))
! if (itype(i,1).ne.10 .and. itype(i,1).ne.ntyp1) then
if (itype(i,1).ne.10 .and. itype(i,mnum).ne.ntyp1_molec(mnum)&
- .and.(mnum.ne.5)) then
+ .and.(mnum.lt.4)) then
do j=1,3
incr(j)=d_t(j,nres+i)
enddo
itime_mat=itime
if (ntwe.ne.0) then
if (mod(itime,ntwe).eq.0) then
+ call returnbox
call statout(itime)
- call returnbox
+! call returnbox
! call check_ecartint
endif
#ifdef VOUT
enddo
do i=nnt,nct
mnum=molnum(i)
- if (itype(i,1).ne.10 .and. itype(i,1).ne.ntyp1.and.mnum.ne.5) then
+ if (itype(i,1).ne.10 .and. itype(i,1).ne.ntyp1.and.mnum.lt.4) then
do j=1,3
ind=ind+1
v_work(ind)=d_t(j,i+nres)
mnum=molnum(i)
! if (itype(i,1).ne.10 .and. itype(i,1).ne.ntyp1) then
if (itype(i,1).ne.10 .and. itype(i,mnum).ne.ntyp1_molec(mnum)&
- .and.(mnum.ne.5)) then
+ .and.(mnum.lt.4)) then
inres=i+nres
do j=1,3
d_t(j,inres)=d_t(j,inres)+0.5d0*d_a(j,inres)*d_time
mnum=molnum(i)
! if (itype(i,1).ne.10 .and. itype(i,1).ne.ntyp1) then
if (itype(i,1).ne.10 .and. itype(i,mnum).ne.ntyp1_molec(mnum)&
- .and.(mnum.ne.5)) then
+ .and.(mnum.lt.4)) then
inres=i+nres
do j=1,3
adt=d_a_old(j,inres)*d_time
! iti=iabs(itype(i,mnum))
! if (itype(i,1).ne.10 .and. itype(i,1).ne.ntyp1) then
if (itype(i,1).ne.10 .and. itype(i,mnum).ne.ntyp1_molec(mnum)&
- .and.(mnum.ne.5)) then
+ .and.(mnum.lt.4)) then
inres=i+nres
do j=1,3
d_t(j,inres)=d_t_new(j,inres)+0.5d0*d_a(j,inres)*d_time
! iti=iabs(itype(i,mnum))
! if (itype(i,1).ne.10 .and. itype(i,1).ne.ntyp1) then
if (itype(i,1).ne.10 .and. itype(i,mnum).ne.ntyp1_molec(mnum)&
- .and.(mnum.ne.5)) then
+ .and.(mnum.lt.4)) then
inres=i+nres
do j=1,3
adt=(d_a_old(j,inres)+d_af_work(ind+j))*d_time
! iti=iabs(itype(i,mnum))
! if (itype(i,1).ne.10 .and. itype(i,1).ne.ntyp1) then
if (itype(i,1).ne.10 .and. itype(i,mnum).ne.ntyp1_molec(mnum)&
- .and.(mnum.ne.5)) then
+ .and.(mnum.lt.4)) then
inres=i+nres
do j=1,3
d_t(j,inres)=d_t_new(j,inres)+(0.5d0*(d_a(j,inres) &
! iti=iabs(itype(i,mnum))
! if (itype(i,1).ne.10 .and. itype(i,1).ne.ntyp1) then
if (itype(i,1).ne.10 .and. itype(i,mnum).ne.ntyp1_molec(mnum)&
- .and.(mnum.ne.5)) then
+ .and.(mnum.lt.4)) then
do j=1,3
! accel(j)=accel(j)+d_a(j,i+nres)-d_a_old(j,i+nres)
accel_old(j)=accel_old(j)+d_a_old(j,i+nres)
endif
! Side chains
if (itype(i,1).ne.10 .and. itype(i,1).ne.ntyp1.and.&
- molnum(i).ne.5) then
+ molnum(i).lt.4) then
do j=1,3
epdriftij= &
dabs((d_a(j,i+nres)-d_a_old(j,i+nres))*gxcart(j,i))
! iti=iabs(itype(i,mnum))
! if (itype(i,1).ne.10 .and. itype(i,1).ne.ntyp1) then
if (itype(i,1).ne.10 .and. itype(i,mnum).ne.ntyp1_molec(mnum)&
- .and.(mnum.ne.5)) then
+ .and.(mnum.lt.4)) then
inres=i+nres
do j=1,3
d_t(j,inres)=fact*d_t(j,inres)
call minimize(etot,varia,iretcode,nfun)
call var_to_geom(nvar,varia)
endif
+ write(iout,*) "just before minimin"
+ call cartprint
if(me.eq.king.or..not.out1file) &
write(iout,*) 'SUMSL return code is',iretcode,' eval ',nfun
endif
+ write(iout,*) "just after minimin"
+ call cartprint
if(iranconf.ne.0) then
!c 8/22/17 AL Loop to produce a low-energy random conformation
DO iranmin=1,40
endif
if(me.eq.king.or..not.out1file) &
write(iout,*) 'SUMSL return code is',iretcode,' eval ',nfun
-
+ write(iout,*) "just after minimin"
+ call cartprint
if (isnan(etot) .or. etot.gt.4.0d6) then
write (iout,*) "Energy too large",etot, &
" trying another random conformation"
endif
call chainbuild_cart
call kinetic(EK)
+ write(iout,*) "just after kinetic"
+ call cartprint
if (tbf) then
call verlet_bath
endif
kinetic_T=2.0d0/(dimen3*Rb)*EK
if(me.eq.king.or..not.out1file)then
+ write(iout,*) "just after verlet_bath"
call cartprint
call intout
endif
do i=nnt,nct
! if (itype(i,1).eq.10) then
mnum=molnum(i)
- if (mnum.eq.5) mp(mnum)=msc(itype(i,mnum),mnum)
+ if (mnum.ge.5) mp(mnum)=msc(itype(i,mnum),mnum)
iti=iabs(itype(i,mnum))
! if (itype(i,1).ne.10 .and. itype(i,1).ne.ntyp1) then
if (itype(i,1).eq.10 .or. itype(i,mnum).eq.ntyp1_molec(mnum)&
- .or.(mnum.eq.5)) then
+ .or.(mnum.ge.4)) then
j=ii+3
else
j=ii+6
enddo
endif
if (itype(i,1).ne.10 .and. itype(i,mnum).ne.ntyp1_molec(mnum)&
- .and.(mnum.ne.5)) ii=ii+3
+ .and.(mnum.lt.4)) ii=ii+3
write (iout,*) "i",i," itype",itype(i,mnum)," mass",msc(itype(i,mnum),mnum)
write (iout,*) "ii",ii
do k=1,3
ii=ii+1
write (iout,*) "k",k," ii",ii,"EK1",EK1
if (itype(i,1).ne.10 .and. itype(i,mnum).ne.ntyp1_molec(mnum)&
- .and.(mnum.ne.5))&
+ .and.(mnum.lt.4))&
Ek1=Ek1+0.5d0*Isc(iabs(itype(i,mnum)),mnum)*(d_t_work(ii)-d_t_work(ii-3))**2
Ek1=Ek1+0.5d0*msc(iabs(itype(i,mnum)),mnum)*d_t_work(ii)**2
enddo
enddo
mnum=molnum(j)
if (itype(j,1).ne.10 .and. itype(j,mnum).ne.ntyp1_molec(mnum)&
- .and.(mnum.ne.5)) then
+ .and.(mnum.lt.4)) then
do k=1,3
d_t(k,j+nres)=d_t_work(ind)
ind=ind+1
! if (itype(i,1).eq.10) then
mnum=molnum(i)
if (itype(i,1).eq.10 .or. itype(i,mnum).eq.ntyp1_molec(mnum)&
- .or.(mnum.eq.5)) then
+ .or.(mnum.ge.4)) then
do j=1,3
d_t(j,i)=d_t(j,i+1)-d_t(j,i)
enddo
mnum=molnum(i)
! if (itype(i,1).ne.10 .and. itype(i,1).ne.ntyp1) then
if (itype(i,1).ne.10 .and. itype(i,mnum).ne.ntyp1_molec(mnum)&
- .and.(mnum.ne.5)) then
+ .and.(mnum.lt.4)) then
do j=1,3
ind=ind+1
d_t(j,i+nres)=d_t_work(ind)
mnum=molnum(i)
! if (itype(i,1).ne.10 .and. itype(i,1).ne.ntyp1) then
if (itype(i,1).ne.10 .and. itype(i,mnum).ne.ntyp1_molec(mnum)&
- .and.(mnum.ne.5)) then
+ .and.(mnum.lt.4)) then
do j=1,3
dc_work(ind+j)=dc_old(j,i+nres)
d_t_work(ind+j)=d_t_old(j,i+nres)
mnum=molnum(i)
! if (itype(i,1).ne.10 .and. itype(i,1).ne.ntyp1) then
if (itype(i,1).ne.10 .and. itype(i,mnum).ne.ntyp1_molec(mnum)&
- .and.(mnum.ne.5)) then
+ .and.(mnum.lt.4)) then
inres=i+nres
do j=1,3
dc(j,inres)=dc_work(ind+j)
mnum=molnum(i)
! if (itype(i,1).ne.10 .and. itype(i,1).ne.ntyp1) then
if (itype(i,1).ne.10 .and. itype(i,mnum).ne.ntyp1_molec(mnum)&
- .and.(mnum.ne.5)) then
+ .and.(mnum.lt.4)) then
inres=i+nres
do j=1,3
d_t(j,inres)=d_t_work(ind+j)
" vrand_mat2"
do i=1,dimen
do j=1,dimen
- write (iout,'(2i5,6e15.5)') i,j,pfric_mat(i,j),&
- vfric_mat(i,j),afric_mat(i,j),&
+ write (iout,'(2i5,6e15.5)') i,j,pfric_mat(i,j),&
+ vfric_mat(i,j),afric_mat(i,j),&
prand_mat(i,j),vrand_mat1(i,j),vrand_mat2(i,j)
enddo
enddo
mnum=molnum(i)
! if (itype(i,1).ne.10 .and. itype(i,1).ne.ntyp1) then
if (itype(i,1).ne.10 .and. itype(i,mnum).ne.ntyp1_molec(mnum)&
- .and.(mnum.ne.5)) then
+ .and.(mnum.lt.4)) then
inres=i+nres
do j=1,3
dc(j,inres)=dc_work(ind+j)
do i=nnt,nct
mnum=molnum(i)
if (itype(i,1).ne.10 .and. itype(i,mnum).ne.ntyp1_molec(mnum)&
- .and.(mnum.ne.5))
+ .and.(mnum.lt.4))
! if (itype(i,1).ne.10 .and. itype(i,1).ne.ntyp1) then
inres=i+nres
do j=1,3
M_PEP=0.0d0
do i=nnt,nct-1
mnum=molnum(i)
- if (mnum.eq.5) mp(mnum)=msc(itype(i,mnum),mnum)
- if (itype(i,mnum).eq.ntyp1_molec(mnum)) cycle
+ if (mnum.ge.5) mp(mnum)=msc(itype(i,mnum),mnum)
+! if (itype(i,mnum).eq.ntyp1_molec(mnum)) cycle
M_PEP=M_PEP+mp(mnum)
+
do j=1,3
cm(j)=cm(j)+(c(j,i)+0.5d0*dc(j,i))*mp(mnum)
enddo
M_SC=0.0d0
do i=nnt,nct
mnum=molnum(i)
- if (mnum.eq.5) cycle
+ if (mnum.ge.5) cycle
iti=iabs(itype(i,mnum))
M_SC=M_SC+msc(iabs(iti),mnum)
inres=i+nres
do i=nnt,nct-1
mnum=molnum(i)
- if (mnum.eq.5) mp(mnum)=msc(itype(i,mnum),mnum)
+ if (mnum.ge.5) mp(mnum)=msc(itype(i,mnum),mnum)
do j=1,3
pr(j)=c(j,i)+0.5d0*dc(j,i)-cm(j)
enddo
do i=nnt,nct
mnum=molnum(i)
iti=iabs(itype(i,mnum))
- if (mnum.eq.5) cycle
+ if (mnum.ge.5) cycle
inres=i+nres
do j=1,3
pr(j)=c(j,inres)-cm(j)
mnum=molnum(i)
! if (itype(i,1).ne.10 .and. itype(i,mnum).ne.ntyp1_molec(mnum)) then
if (itype(i,1).ne.10 .and. itype(i,mnum).ne.ntyp1_molec(mnum)&
- .and.(mnum.ne.5)) then
+ .and.(mnum.lt.4)) then
iti=iabs(itype(i,mnum))
inres=i+nres
Im(1,1)=Im(1,1)+Isc(iti,mnum)*(1-dc_norm(1,inres)* &
do i=nnt,nct-1
call vecpr(vrot(1),dc(1,i),vp)
do j=1,3
+! print *,"HERE2",d_t(j,i),vp(j)
d_t(j,i)=d_t(j,i)-vp(j)
+! print *,"HERE2",d_t(j,i),vp(j)
enddo
enddo
do i=nnt,nct
mnum=molnum(i)
if (itype(i,1).ne.10 .and. itype(i,mnum).ne.ntyp1_molec(mnum)&
- .and.(mnum.ne.5)) then
+ .and.(mnum.lt.4)) then
! if (itype(i,1).ne.10 .and. itype(i,mnum).ne.ntyp1_molec(mnum)) then
! if(itype(i,1).ne.10 .and. itype(i,1).ne.ntyp1) then
inres=i+nres
enddo
do i=nnt,nct-1
mnum=molnum(i)
- if (mnum.eq.5) mp(mnum)=msc(itype(i,mnum),mnum)
+ if (mnum.ge.5) mp(mnum)=msc(itype(i,mnum),mnum)
do j=1,3
pr(j)=c(j,i)+0.5d0*dc(j,i)-cm(j)
enddo
call vecpr(pr(1),v(1),vp)
do j=1,3
L(j)=L(j)+mp(mnum)*vp(j)
+! print *,"HERE3",J,i,L(j),mp(mnum),Ip(mnum),mnum
enddo
do j=1,3
pr(j)=0.5d0*dc(j,i)
pp(j)=0.5d0*d_t(j,i)
enddo
call vecpr(pr(1),pp(1),vp)
+! print *,vp,"vp"
do j=1,3
L(j)=L(j)+Ip(mnum)*vp(j)
enddo
mnum=molnum(i)
iti=iabs(itype(i,mnum))
inres=i+nres
- if (mnum.eq.5) then
+ if (mnum.gt.4) then
mscab=0.0d0
else
mscab=msc(iti,mnum)
do j=1,3
pr(j)=c(j,inres)-cm(j)
enddo
+ !endif
if (itype(i,1).ne.10 .and. itype(i,mnum).ne.ntyp1_molec(mnum)&
- .and.(mnum.ne.5)) then
+ .and.(mnum.lt.4)) then
do j=1,3
v(j)=incr(j)+d_t(j,inres)
enddo
v(j)=incr(j)
enddo
endif
+! print *,i,pr,"pr",v
call vecpr(pr(1),v(1),vp)
! write (iout,*) "i",i," iti",iti," pr",(pr(j),j=1,3),&
! " v",(v(j),j=1,3)," vp",(vp(j),j=1,3)
L(j)=L(j)+mscab*vp(j)
enddo
! write (iout,*) "L",(l(j),j=1,3)
+! print *,"L",(l(j),j=1,3),i,vp(1)
+
if (itype(i,mnum).ne.10 .and. itype(i,mnum).ne.ntyp1_molec(mnum)&
- .and.(mnum.ne.5)) then
+ .and.(mnum.lt.4)) then
do j=1,3
v(j)=incr(j)+d_t(j,inres)
enddo
summas=0.0d0
do i=nnt,nct
mnum=molnum(i)
- if (mnum.eq.5) mp(mnum)=msc(itype(i,mnum),mnum)
+ if (mnum.ge.5) mp(mnum)=msc(itype(i,mnum),mnum)
if (i.lt.nct) then
summas=summas+mp(mnum)
do j=1,3
vcm(j)=vcm(j)+mp(mnum)*(vv(j)+0.5d0*d_t(j,i))
+! print *,i,j,vv(j),d_t(j,i)
enddo
endif
- if (mnum.ne.5) then
+ if (mnum.ne.4) then
amas=msc(iabs(itype(i,mnum)),mnum)
else
amas=0.0d0
endif
summas=summas+amas
if (itype(i,mnum).ne.10 .and. itype(i,mnum).ne.ntyp1_molec(mnum)&
- .and.(mnum.ne.5)) then
+ .and.(mnum.lt.4)) then
do j=1,3
vcm(j)=vcm(j)+amas*(vv(j)+d_t(j,i+nres))
enddo
do i=nnt,nct
mnum=molnum(i)
if (itype(i,1).ne.10 .and. itype(i,mnum).ne.ntyp1_molec(mnum)&
- .and.(mnum.ne.5)) nbond=nbond+1
+ .and.(mnum.lt.4)) nbond=nbond+1
enddo
! Make a folded form of the Ginv-matrix
ind=0
do k=nnt,nct
mnum=molnum(k)
if (itype(k,1).ne.10 .and. itype(k,mnum).ne.ntyp1_molec(mnum)&
- .and.(mnum.ne.5)) then
+ .and.(mnum.lt.4)) then
jj=jj+1
do l=1,3
ind1=ind1+1
do i=nnt,nct
mnum=molnum(i)
if (itype(i,1).ne.10 .and. itype(i,mnum).ne.ntyp1_molec(mnum)&
- .and.(mnum.ne.5))
+ .and.(mnum.lt.4))
ii=ii+1
do j=1,3
ind=ind+1
do i=nnt,nct
mnum=molnum(i)
if (itype(i,1).ne.10 .and. itype(i,mnum).ne.ntyp1_molec(mnum)&
- .and.(mnum.ne.5)) then
+ .and.(mnum.lt.4)) then
ind=ind+1
write (iout,'(2i5,3f10.5,5x,e15.5)') &
do i=nnt,nct
mnum=molnum(i)
if (itype(i,1).ne.10 .and. itype(i,mnum).ne.ntyp1_molec(mnum)&
- .and.(mnum.ne.5))
+ .and.(mnum.lt.4))
ind=ind+1
xx=vbld(i+nres)**2-vbldsc0(1,itype(i,1))**2
write (iout,'(i5,3f10.5,5x,f10.5,e15.5)') &
do k=nnt,nct
mnum=molnum(i)
if (itype(i,1).ne.10 .and. itype(i,mnum).ne.ntyp1_molec(mnum)&
- .and.(mnum.ne.5)) then
+ .and.(mnum.lt.4)) then
ind=ind+1
do j=1,3
gdc(j,i,ind)=GGinv(i,ind)*dC(j,k+nres)
do i=nnt,nct
mnum=molnum(i)
if (itype(i,1).ne.10 .and. itype(i,mnum).ne.ntyp1_molec(mnum)&
- .and.(mnum.ne.5)) then
+ .and.(mnum.lt.4)) then
ind=ind+1
do j=1,nbond
Cmat(ind,j)=0.0d0
do i=nnt,nct
mnum=molnum(i)
if (itype(i,1).ne.10 .and. itype(i,mnum).ne.ntyp1_molec(mnum)&
- .and.(mnum.ne.5)) then
+ .and.(mnum.lt.4)) then
ind=ind+1
x(ind)=scalar(d_t(1,i+nres),dC(1,i+nres))
endif
do i=nnt,nct
mnum=molnum(i)
if (itype(i,1).ne.10 .and. itype(i,mnum).ne.ntyp1_molec(mnum)&
- .and.(mnum.ne.5)) then
+ .and.(mnum.lt.4)) then
ind=ind+1
write (iout,'(2i5,3f10.5,5x,e15.5)') &
i+nres,ind,(d_t(j,i+nres),j=1,3),x(ind)
do i=nnt,nct
mnum=molnum(i)
if (itype(i,1).ne.10 .and. itype(i,mnum).ne.ntyp1_molec(mnum)&
- .and.(mnum.ne.5)) then
+ .and.(mnum.lt.4)) then
ind=ind+1
do j=1,3
xx=0.0d0
do i=nnt,nct
mnum=molnum(i)
if (itype(i,1).ne.10 .and. itype(i,mnum).ne.ntyp1_molec(mnum)&
- .and.(mnum.ne.5))
+ .and.(mnum.lt.4))
ind=ind+1
write (iout,'(2i5,3f10.5,5x,2e15.5)') &
i+nres,ind,(d_t(j,i+nres),j=1,3),x(ind),&
do i=nnt,nct
mnum=molnum(i)
if ((itype(i,1).ne.10).and.(itype(i,mnum).ne.ntyp1_molec(mnum))&
- .and.(mnum.ne.5)) then
+ .and.(mnum.lt.4)) then
do j=1,3
d_t_work(ind+j)=d_t(j,i+nres)
enddo
do i=nnt,nct
mnum=molnum(i)
if ((itype(i,1).ne.10).and.(itype(i,mnum).ne.ntyp1_molec(mnum))&
- .and.(mnum.ne.5)) then
+ .and.(mnum.lt.4)) then
! if ((itype(i,1).ne.10).and.(itype(i,1).ne.ntyp1)) then
do j=1,3
friction(j,i+nres)=fric_work(ind+j)
ind1=ind1+1
gamvec(ind1)=gamp(mnum)
enddo
+!HERE TEST
+ if (molnum(nct).eq.5) then
+ mnum=molnum(i)
+ ind1=ind1+1
+ gamvec(ind1)=gamp(mnum)
+ endif
! Load the friction coefficients corresponding to side chains
m=nct-nnt
ind=0
do i=nnt,nct
mnum=molnum(i)
if ((itype(i,1).ne.10).and.(itype(i,mnum).ne.ntyp1_molec(mnum))&
- .and.(mnum.ne.5)) then
+ .and.(mnum.lt.4)) then
! if ((itype(i,1).ne.10).and.(itype(i,1).ne.ntyp1)) then
do j=1,3
stochforc(j,i+nres)=force(j,i+nres)
do i=nnt,nct
mnum=molnum(i)
if ((itype(i,1).ne.10).and.(itype(i,mnum).ne.ntyp1_molec(mnum))&
- .and.(mnum.ne.5)) then
+ .and.(mnum.lt.4)) then
! if ((itype(i,1).ne.10).and.(itype(i,1).ne.ntyp1)) then
do j=1,3
stochforcvec(ind+j)=stochforc(j,i+nres)
itime_mat=itime
if(ntwe.ne.0) then
if (mod(itime,ntwe).eq.0) then
+! energy_dec=.true.
+! write(iout,*) "before returnbox"
+! call etotal(potEcomp)
+! call enerprint(potEcomp)
+ call returnbox
+! write(iout,*) "after returnbox"
call statout(itime)
+! call etotal(potEcomp)
+! energy_dec=.false.
call enerprint(potEcomp)
endif
endif
call secondary2(.true.)
call pdbout(potE,tytul,ipdb)
else
+ call returnbox
call cartout(totT)
endif
endif
write (iout,*) "Potential forces sidechain"
do i=nnt,nct
mnum=molnum(i)
- if (itype(i,1).ne.10 .and. itype(i,1).ne.ntyp1.and.mnum.eq.5)&
+ if (itype(i,1).ne.10 .and. itype(i,1).ne.ntyp1.and.mnum.lt.4)&
write (iout,'(i5,3e15.5,5x,3e15.5)') i,(-gxcart(j,i),j=1,3)
enddo
endif
ind=1
do i=nnt,nct
mnum=molnum(i)
- if (itype(i,1).eq.10 .or. itype(i,1).eq.ntyp1 .or. mnum.eq.5)then
+ if (itype(i,1).eq.10 .or. itype(i,1).eq.ntyp1 .or. mnum.ge.4)then
rs(ind)=-gcart(j,i)-gxcart(j,i)
ind=ind+1
else
ind=1
do i=nnt,nct
mnum=molnum(i)
- if (itype(i,1).eq.10 .or. itype(i,mnum).eq.ntyp1_molec(mnum))then
+ if (itype(i,1).eq.10 .or. itype(i,mnum).eq.ntyp1_molec(mnum).or. mnum.ge.4)then
d_a(j,i)=xsolv(ind)
ind=ind+1
else
do i=nnt,nct
mnum=molnum(i)
! if (itype(i,1).eq.10 .or. itype(i,1).eq.ntyp1) then
- if (itype(i,1).eq.10 .or. itype(i,mnum).eq.ntyp1_molec(mnum))then
+ if (itype(i,1).eq.10 .or. itype(i,mnum).eq.ntyp1_molec(mnum).or. mnum.ge.4)then
do j=1,3
d_a(j,i)=d_a(j,i+1)-d_a(j,i)
enddo
do i=nnt,nct
mnum=molnum(i)
if (itype(i,1).ne.10 .and. itype(i,mnum).ne.ntyp1_molec(mnum)&
- .and.mnum.ne.5) then
+ .and.mnum.lt.4) then
if (lprn) write (iout,'(i5,3e15.5,5x,3e15.5)') &
i,(-gxcart(j,i),j=1,3)
do j=1,3
mnum=molnum(i)
! if (itype(i,1).ne.10 .and. itype(i,1).ne.ntyp1) then
if (itype(i,1).ne.10 .and. itype(i,mnum).ne.ntyp1_molec(mnum)&
- .and.mnum.ne.5) then
+ .and.mnum.lt.4) then
do j=1,3
ind=ind+1
d_a(j,i+nres)=d_a_work(ind)
! if (iabs(itype(i,1)).eq.ntyp1) cycle
DM(ind)=2*ip4+mp/2
if (iabs(itype(i,1)).eq.10 .or. &
- iabs(itype(i,mnum)).eq.ntyp1_molec(mnum) .or. mnum.eq.5) then
+ iabs(itype(i,mnum)).eq.ntyp1_molec(mnum) .or. mnum.ge.4) then
if (iabs(itype(i,1)).eq.10) DM(ind)=DM(ind)+msc(10)
ind=ind+1
else
do i=nnt,nct
mnum=molnum(i)
if (iabs(itype(i,1)).ne.10 .and.iabs(itype((i))).ne.ntyp1 &
- .and.mnum.eq.5) then
+ .and.mnum.lt.4) then
DU1(ind)=-isc(iabs(itype(i,1)))
DU1(ind+1)=0.0d0
ind=ind+2
! if (iabs(itype(i,1)).eq.ntyp1) cycle
write (iout,*) "i",i," itype",itype(i,1),ntyp1
if (iabs(itype(i,1)).ne.10 .and. &
- iabs(itype(i,mnum)).ne.ntyp1_molec(mnum) .and. mnum.ne.5) then
+ iabs(itype(i,mnum)).ne.ntyp1_molec(mnum) .and. mnum.lt.4) then
DU2(ind)=mp/4-ip4
DU2(ind+1)=0.0d0
ind=ind+2
#else
ip4=ip(1)/4
DM(1)=mp(1)/4+ip4
+ mnum=molnum(nnt)
if (iabs(itype(nnt,1)).eq.10) then
DM(1)=DM(1)+msc(10,1)
ind=2
nind=1
else
- DM(1)=DM(1)+isc(iabs(itype(nnt,1)),1)
- DM(2)=msc(iabs(itype(nnt,1)),1)+isc(iabs(itype(nnt,1)),1)
+ DM(1)=DM(1)+isc(iabs(itype(nnt,mnum)),mnum)
+ DM(2)=msc(iabs(itype(nnt,mnum)),mnum)+isc(iabs(itype(nnt,mnum)),mnum)
ind=3
nind=2
endif
mnum=molnum(i)
DM(ind)=2*ip4+mp(1)/2
if (iabs(itype(i,1)).eq.10 .or. &
- iabs(itype(i,mnum)).eq.ntyp1_molec(mnum) .or. mnum.eq.5) then
+ iabs(itype(i,mnum)).eq.ntyp1_molec(mnum) .or. mnum.ge.4) then
if (iabs(itype(i,1)).eq.10) DM(ind)=DM(ind)+msc(10,1)
+ if (mnum.eq.5) DM(ind)=DM(ind)+msc(itype(i,mnum),mnum)
ind=ind+1
else
- DM(ind)=DM(ind)+isc(iabs(itype(i,1)),1)
- DM(ind+1)=msc(iabs(itype(i,1)),1)+isc(iabs(itype(i,1)),1)
+ DM(ind)=DM(ind)+isc(iabs(itype(i,mnum)),mnum)
+ DM(ind+1)=msc(iabs(itype(i,mnum)),mnum)+isc(iabs(itype(i,mnum)),mnum)
ind=ind+2
endif
enddo
DM(ind)=DM(ind)+msc(10,1)
nind=ind
else
- DM(ind)=DM(ind)+isc(iabs(itype(nct,1)),1)
- DM(ind+1)=msc(iabs(itype(nct,1)),1)+isc(iabs(itype(nct,1)),1)
+ mnum=molnum(nct)
+ DM(ind)=DM(ind)+isc(iabs(itype(nct,mnum)),mnum)
+ DM(ind+1)=msc(iabs(itype(nct,mnum)),mnum)+isc(iabs(itype(nct,mnum)),mnum)
nind=ind+1
endif
endif
! if (iabs(itype(i,1)).ne.10 .and.iabs(itype(i,mnum)).ne.ntyp1 &
! .and.mnum.eq.5) then
if (iabs(itype(i,1)).ne.10 .and. &
- iabs(itype(i,mnum)).ne.ntyp1_molec(mnum) .and. mnum.ne.5) then
+ iabs(itype(i,mnum)).ne.ntyp1_molec(mnum) .and. mnum.lt.4) then
DU1(ind)=-isc(iabs(itype(i,1)),1)
DU1(ind+1)=0.0d0
ind=ind+2
else
+ if (mnum.eq.5) then
+ DU1(ind)=msc(itype(i,mnum),5))
+ else
DU1(ind)=mp(1)/4-ip4
ind=ind+1
endif
! if (iabs(itype(i,1)).eq.ntyp1) cycle
write (iout,*) "i",i," itype",itype(i,1),ntyp1
if (iabs(itype(i,1)).ne.10 .and. &
- iabs(itype(i,mnum)).ne.ntyp1_molec(mnum) .and. mnum.ne.5) then
+ iabs(itype(i,mnum)).ne.ntyp1_molec(mnum) .and. mnum.lt.4) then
DU2(ind)=mp(1)/4-ip4
DU2(ind+1)=0.0d0
ind=ind+2
ind=ind+1
ind1=ind1+1
coeff=0.25d0*IP(mnum)
- if (mnum.eq.5) mp(mnum)=msc(itype(i,mnum),mnum)
- print *,i,coeff,mp(mnum)
+ print *,"TU",i,itype(i,mnum),mnum
+ if (mnum.ge.5) mp(mnum)=msc(itype(i,mnum),mnum)
+ print *,"TU2",i,coeff,mp(mnum)
massvec(ind1)=mp(mnum)
Gmat(ind,ind)=coeff
! print *,"i",mp(mnum)
do i=1,2
msc(ntyp1_molec(i),i)=1.0d0
enddo
+ msc(ntyp1_molec(4),4)=1.0d0
+! print *,"TU3",ntyp1_molec(4)-1
+ msc(ntyp1_molec(4)-1,4)=1.0d0
do i=nnt,nct
ind=ind+1
ii = ind+m
! endif
massvec(ii)=mscab
- if (iti.ne.10 .and. iti.ne.ntyp1_molec(mnum) .and. mnum.ne.5) then
+ if (iti.ne.10 .and. iti.ne.ntyp1_molec(mnum) .and. mnum.lt.4) then
ind1=ind1+1
ii1= ind1+m1
A(ii,ii1)=1.0d0
ind=0
k=nct-nnt
do i=nnt,nct
- iti=itype(i,1)
+ mnum=molnum(i)
+ iti=itype(i,mnum)
ind=ind+1
do j=nnt,i
ii = ind
do i=nnt,nct
mnum=molnum(i)
if ((itype(i,1).eq.10).or.(itype(i,mnum).eq.ntyp1_molec(mnum))&
- .or.(mnum.eq.5)) then
+ .or.(mnum.ge.4)) then
Bmat(i-nnt+2,j-1)=-1
Bmat(i-nnt+2,j)=1
j=j+1
#endif
if (osob) then
write (iout,*) "The G matrix is singular."
+ write (iout,'(//a)') "Gmat-transformed"
+ call matout(dimen,dimen,nres2,nres2,Gcopy)
stop
endif
! Compute G**(-1/2) and G**(1/2)
ncont=0
ees=0.0
evdw=0.0
- print *, "nntt,nct",nnt,nct-2
+! print *, "nntt,nct",nnt,nct-2
do 1 i=nnt,nct-2
if (itype(i,1).eq.ntyp1 .or. itype(i+1,1).eq.ntyp1) goto 1
xi=c(1,i)
enddo
call elecont(lprint,ncont,icont)
- print *,"after elecont"
+! print *,"after elecont"
if (nres_molec(1).eq.0) return
! finding parallel beta
!el local variables
real(kind=8) :: drms,rminroz,roznica
- integer :: i,j,iatom,kkk,iti,k
+ integer :: i,j,iatom,kkk,iti,k,mnum
!el allocate(ccopy(3,2*nres+2),crefcopy(3,2*nres+2)) !(3,maxres2+2) maxres2=2*maxres
! else
! do kkk=1,nperm
iatom=0
- print *,nz_start,nz_end,nstart_seq-nstart_sup
+! print *,nz_start,nz_end,nstart_seq-nstart_sup
do i=nz_start,nz_end
+! iatom=iatom+1
+ iti=itype(i+nstart_seq-nstart_sup,molnum(i))
+ if (iti.eq.ntyp1_molec(molnum(i))) cycle
iatom=iatom+1
- iti=itype(i,1)
+ mnum=molnum(i+nstart_seq-nstart_sup)
do k=1,3
ccopy(k,iatom)=c(k,i+nstart_seq-nstart_sup)
crefcopy(k,iatom)=cref(k,i,kkk)
enddo
- if (iz_sc.eq.1.and.iti.ne.10) then
+ if (iz_sc.eq.1.and.iti.ne.10.and.mnum.lt.4) then
iatom=iatom+1
do k=1,3
ccopy(k,iatom)=c(k,nres+i+nstart_seq-nstart_sup)
if(.not.allocated(bfrag)) allocate(bfrag(4,nres/3)) !(4,maxres/3)
if(.not.allocated(hfrag)) allocate(hfrag(2,nres/3)) !(2,maxres/3)
! COMMON /WAGI/
- allocate(w(maxres22),d0(maxres22)) !(maxres22)
+ if(.not.allocated(w)) allocate(w(maxres22),d0(maxres22)) !(maxres22)
! COMMON /POCHODNE/
!el allocate(DRDG(maxres22,maxres22)) !(MAXRES22,MAXRES)
- allocate(DDD(maxres22)) !(maxres22)
- allocate(H(nres,nres)) !(MAXRES,MAXRES)
- allocate(XX(nres)) !(MAXRES)
+ if (.not.allocated(DDD)) allocate(DDD(maxres22)) !(maxres22)
+ if (.not.allocated(H)) allocate(H(nres,nres)) !(MAXRES,MAXRES)
+ if (.not.allocated(XX)) allocate(XX(nres)) !(MAXRES)
! COMMON /frozen/
- allocate(mask(nres)) !(maxres)
+ if (.not.allocated(mask)) allocate(mask(nres)) !(maxres)
! common.thread
! common /thread/
- allocate(iexam(2,maxthread),ipatt(2,maxthread)) !(2,maxthread)
+ if (.not.allocated(iexam))allocate(iexam(2,maxthread),ipatt(2,maxthread)) !(2,maxthread)
! common /thread1/
- allocate(ener0(n_ene+2,maxthread),ener(n_ene+2,maxthread)) !(n_ene+2,maxthread)
+ if (.not.allocated(ener0)) allocate(ener0(n_ene+2,maxthread),ener(n_ene+2,maxthread)) !(n_ene+2,maxthread)
return
end subroutine alloc_compare_arrays
isidep_peppho=144
iliptranpar=60
+
itube=61
+! LIPID MARTINI
+ ilipbond=301
+ ilipnonbond=302
! IONS
iion=401
iionnucl=402
+ iiontran=403 ! this is parameter file for transition metals
#if defined(WHAM_RUN) || defined(CLUSTER)
!
! setting the mpi variables for WHAM
nscp_int_tot,my_scp_inds,my_scp_inde,ind_scpint,&
ind_scpint_old,nsumgrad,nlen,ngrad_start,ngrad_end,&
ierror,k,ierr,iaux,ncheck_to,ncheck_from,ind_typ,&
- ichunk,int_index_old
+ ichunk,int_index_old,ibra
integer :: nele_int_tot_nucl,my_ele_inds_nucl,my_ele_inde_nucl,&
ind_eleint_old_nucl,ind_eleint_nucl,nele_int_tot_vdw_nucl,&
my_ele_inds_vdw_nucl,my_ele_inde_vdw_nucl,ind_eleint_vdw_nucl,&
ind_eleint_vdw_old_nucl,nscp_int_tot_nucl,my_scp_inds_nucl,&
my_scp_inde_nucl,ind_scpint_nucl,ind_scpint_old_nucl,impishi
+ integer,dimension(nres,nres) :: remmat
! integer,dimension(5) :: nct_molec,nnt_molec
!el allocate(itask_cont_from(0:nfgtasks-1)) !(0:max_fg_procs-1)
!el allocate(itask_cont_to(0:nfgtasks-1)) !(0:max_fg_procs-1)
iturn3_end=iturn3_end+nnt
iphi_end=iturn3_end+2
iturn3_start=iturn3_start-1
+ if (iturn3_start.eq.0) iturn3_start=1
iturn3_end=iturn3_end-1
call int_bounds(nct_molec(2)-nnt_molec(2)-2,iphi_nucl_start,iphi_nucl_end)
iphi_nucl_start=iphi_nucl_start+nnt_molec(2)+2
iphid_end=iturn4_end+2
iturn4_start=iturn4_start-1
iturn4_end=iturn4_end-1
+ if (iturn4_start.eq.0) iturn4_start=1
! print *,"TUTUTU",nres_molec(1),nres
call int_bounds(nres_molec(1)-2,ibond_start,ibond_end)
ibond_start=ibond_start+1
print *,"NUCLibond",ibond_nucl_start,ibond_nucl_end
if (nres_molec(2).ne.0) then
print *, "before devision",nnt_molec(2),nct_molec(2)-nnt_molec(2)
- call int_bounds(nct_molec(2)-nnt_molec(2),ibondp_nucl_start,ibondp_nucl_end)
- ibondp_nucl_start=ibondp_nucl_start+nnt_molec(2)
- ibondp_nucl_end=ibondp_nucl_end+nnt_molec(2)
+ call int_bounds(nres_molec(2)-1,ibondp_nucl_start,ibondp_nucl_end)
+ ibondp_nucl_start=ibondp_nucl_start+nnt_molec(2)-1
+ ibondp_nucl_end=ibondp_nucl_end+nnt_molec(2)-1
else
ibondp_nucl_start=1
ibondp_nucl_end=0
call int_bounds &
(ntheta_constr,ithetaconstr_start,ithetaconstr_end)
endif
-
+! HERE MAKING LISTS FOR MARTINI
+ itmp=0
+ do i=1,3
+ itmp=itmp+nres_molec(i)
+ enddo
+!First bonding
+! call int_bounds(nres_molec(4)-1,ilipbond_start,ilipbond_end)
+ ilipbond_start=1+itmp
+ ilipbond_end=nres_molec(4)-1+itmp
+!angles
+! call int_bounds(nres_molec(4)-2,ilipang_start,ilipang_end)
+ ilipang_start=2+itmp
+ ilipang_end=itmp+nres_molec(4)-1
+! create LJ LIST MAXIMUM
+! Eliminate branching from list
+ remmat=0
+ do i=1+itmp,nres_molec(4)-1+itmp
+ if (itype(i,4).eq.12) ibra=i
+ if (itype(i,4).eq.ntyp1_molec(4)-1) then
+! remmat(ibra-1,i+1)=1
+ remmat(ibra,i+1)=1
+! remmat(ibra+1,i+1)=1
+ endif
+ enddo
+ maxljliplist=0
+ allocate (mlipljlisti(nres_molec(4)*nres_molec(4)/2))
+ allocate (mlipljlistj(nres_molec(4)*nres_molec(4)/2))
+ do i=1+itmp,nres_molec(4)-1+itmp
+ do j=i+2,nres_molec(4)+itmp
+ if ((itype(i,4).le.ntyp_molec(4)).and.(itype(j,4).le.ntyp_molec(4))&
+ .and.(remmat(i,j).eq.0)) then
+ maxljliplist=maxljliplist+1
+ mlipljlisti(maxljliplist)=i
+ mlipljlistj(maxljliplist)=j
+ if (energy_dec) print *,i,j,remmat(i,j),"lj lip list"
+ endif
+ enddo
+ enddo
+! split the bound of the list
+ call int_bounds(maxljliplist,iliplj_start,iliplj_end)
+ iliplj_start=iliplj_start
+ iliplj_end=iliplj_end
+! now the electrostatic list
+ maxelecliplist=0
+ allocate (mlipeleclisti(nres_molec(4)*nres_molec(4)/2))
+ allocate (mlipeleclistj(nres_molec(4)*nres_molec(4)/2))
+ do i=1+itmp,nres_molec(4)-1+itmp
+ do j=i+2,nres_molec(4)+itmp
+ if ((itype(i,4).le.4).and.(itype(j,4).le.4)) then
+ maxelecliplist=maxelecliplist+1
+ mlipeleclisti(maxelecliplist)=i
+ mlipeleclistj(maxelecliplist)=j
+ endif
+ enddo
+ enddo
+ call int_bounds(maxelecliplist,ilip_elec_start,ilipelec_end)
+ ilip_elec_start=ilip_elec_start
+ ilipelec_end=ilipelec_end
! nsumgrad=(nres-nnt)*(nres-nnt+1)/2
! nlen=nres-nnt+1
nsumgrad=(nres-nnt)*(nres-nnt+1)/2
write (iout,*) "iturn4_end_all",&
(iturn4_end_all(i),i=0,nfgtasks-1)
write (iout,*) "The ielstart_all array"
+! do i=0,nfgtasks-1
+! if (iturn3_start_all(i).le.0) iturn3_start_all(i)=1
+! if (iturn4_start_all(i).le.0) iturn4_start_all(i)=1
+! enddo
do i=nnt,nct
write (iout,'(20i4)') i,(ielstart_all(i,j),j=0,nfgtasks-1)
enddo
do i=1,nat_sent
ii=iat_sent(i)
iaux=4*(ielend(ii)-ielstart(ii)+1)
+ if (iaux.lt.0) iaux=0
call MPI_Group_translate_ranks(fg_group,iaux,&
iint_sent(1,ielstart(ii),i),CONT_TO_GROUP,&
iint_sent_local(1,ielstart(ii),i),IERR )
! call flush(iout)
enddo
iaux=4*(iturn3_end-iturn3_start+1)
+ if (iaux.lt.0) iaux=0
call MPI_Group_translate_ranks(fg_group,iaux,&
iturn3_sent(1,iturn3_start),CONT_TO_GROUP,&
iturn3_sent_local(1,iturn3_start),IERR)
iaux=4*(iturn4_end-iturn4_start+1)
+ if (iaux.lt.0) iaux=0
call MPI_Group_translate_ranks(fg_group,iaux,&
iturn4_sent(1,iturn4_start),CONT_TO_GROUP,&
iturn4_sent_local(1,iturn4_start),IERR)
j=ielstart(ii),ielend(ii))
call flush(iout)
enddo
+ if (iturn3_end.gt.0) then
write (iout,*) "iturn3_sent_local iturn3_start",iturn3_start,&
" iturn3_end",iturn3_end
write (iout,'(20i4)') (i,(iturn3_sent_local(j,i),j=1,4),&
i=iturn4_start,iturn4_end)
call flush(iout)
endif
+ endif
call MPI_Group_free(fg_group,ierr)
call MPI_Group_free(cont_from_group,ierr)
call MPI_Group_free(cont_to_group,ierr)
#ifdef WHAM_RUN
if (itype(i,1).ne.10) then
#else
- if (itype(i,1).ne.10 .and. itype(i,mnum).ne.ntyp1_molec(mnum) .and. mnum.ne.5) then
+ if (itype(i,1).ne.10 .and. itype(i,mnum).ne.ntyp1_molec(mnum) .and. mnum.lt.4) then
#endif
nside=nside+1
ialph(i,1)=nvar+nside
! common /cntrl/
integer :: modecalc,iscode,indpdb,indback,indphi,iranconf,&
icheckgrad,iprint,i2ndstr,mucadyn,constr_dist,symetr,shield_mode,&
- tubemode,genconstr,afmlog,selfguide,scelemode,tor_mode,oldion
+ tubemode,genconstr,afmlog,selfguide,scelemode,tor_mode,oldion,DRY_MARTINI
logical :: minim,refstr,pdbref,overlapsc,&
energy_dec,sideadd,lsecondary,read_cart,unres_pdb,&
vdisulf,searchsc,lmuca,dccart,extconf,out1file,&
!-----------------------------------------------------------------------------
! common.spitele
! common /splitele/
- real(kind=8) :: r_cut,rlamb,r_cut_ele,rlamb_ele
+ real(kind=8) :: r_cut,rlamb,r_cut_ele,rlamb_ele,r_cut_mart,rlamb_mart,&
+ r_cut_ang
!-----------------------------------------------------------------------------
! common.time1
! FOUND_NAN - set by calcf to stop sumsl via stopx
use names
!-----------------------------------------------------------------------------
! Max. number of energy intervals
- integer,parameter :: max_ene=50 !10
+ integer,parameter :: max_ene=57 !10
!-----------------------------------------------------------------------------
! Maximum number of terms in SC bond-stretching potential
integer,parameter :: maxbondterm=3
wturn6,wvdwpp,wliptran,wshield,lipscale,wtube, &
wbond_nucl,wang_nucl,wcorr_nucl,wcorr3_nucl,welpp,wtor_nucl,&
wtor_d_nucl,welsb,wsbloc,wvdwsb,welpsb,wvdwpp_nucl,wvdwpsb,wcatprot,&
- wcatcat,wscbase,wpepbase,wscpho,wpeppho,wdihc,wcatnucl
+ wcatcat,wscbase,wpepbase,wscpho,wpeppho,wdihc,wcatnucl,wcat_tran,wcat_ang
#ifdef CLUSTER
real(kind=8) :: scalscp
#endif
!end of ions parameters by Agnieszka Lipska (Ca, K, Na, Mg, Cl)-----------------------
!
+
+! Parameters for transistion ions
+ real(kind=8),dimension(:,:,:),allocatable:: agamacattran,&
+ athetacattran
+ real(kind=8),dimension(:,:),allocatable::acatshiftdsc,&
+ bcatshiftdsc,demorsecat,alphamorsecat,x0catleft,x0catright,&
+ x0cattrans,aomicattr
+ real(kind=8),dimension(:),allocatable::ntrantyp
+
! FRAGMENT FOR INTERACTION LIST
integer,dimension(:),allocatable :: newcontlistppi,newcontlistppj,&
- newcontlisti,newcontlistj, newcontlistscpi,newcontlistscpj
+ newcontlisti,newcontlistj, newcontlistscpi,newcontlistscpj,&
+ newcontlistcatscnormi,newcontlistcatscnormj,&
+ newcontlistcatpnormi,newcontlistcatpnormj,&
+ newcontlistcatsctrani,newcontlistcatsctranj,&
+ newcontlistcatptrani,newcontlistcatptranj,&
+ newcontlistcatscangi,newcontlistcatscangj,&
+ newcontlistcatscangfi,newcontlistcatscangfj,&
+ newcontlistcatscangfk,&
+ newcontlistcatscangti,newcontlistcatscangtj,&
+ newcontlistcatscangtk,newcontlistcatscangtl
+
+
+
+
integer :: g_listpp_start,g_listpp_end,g_listscp_start,g_listscp_end,&
- g_listscsc_start,g_listscsc_end
+ g_listscsc_start,g_listscsc_end, &
+ g_listcatsctran_start,g_listcatsctran_end,&
+ g_listcatscnorm_start,g_listcatscnorm_end,&
+ g_listcatptran_start,g_listcatptran_end,&
+ g_listcatpnorm_start,g_listcatpnorm_end,&
+ g_ilist_catscnorm,g_ilist_catsctran,g_ilist_catpnorm,&
+ g_ilist_catptran,g_ilist_catscang,g_ilist_catscangf,g_ilist_catscangt,&
+ g_listcatscang_start,g_listcatscang_end,&
+ g_listcatscangf_start,g_listcatscangf_end,&
+ g_listcatscangt_start,g_listcatscangt_end
+
+
+! MARTINI FORCE FIELD
+ integer :: ilipbond_start,ilipbond_end,ilipang_start,ilipang_end, &
+ maxelecliplist,ilip_elec_start,ilipelec_end,maxljliplist,iliplj_start,iliplj_end
+ integer,dimension(:),allocatable :: mlipljlisti,mlipljlistj,&
+ mlipeleclisti,mlipeleclistj
+ real(kind=8),dimension(:,:,:),allocatable :: lip_angle_force,lip_angle_angle
+ real(kind=8),dimension(:,:),allocatable :: lip_bond,lip_eps,lip_sig
+ integer,dimension(:),allocatable :: ichargelipid
+ real(kind=8) :: kjtokcal,krad,k_coulomb_lip,kbondlip
end module energy_data
ithep_pdb,irotam_pdb,iliptranpar,itube, &
ibond_nucl,ithep_nucl,irotam_nucl,itorp_nucl,itordp_nucl, &
isidep_nucl,iscpp_nucl,isidep_scbase,isidep_pepbase,isidep_scpho,&
- isidep_peppho,iion,iionnucl
+ isidep_peppho,iion,iionnucl,iiontran,ilipbond,ilipnonbond
#ifdef WHAM_RUN
! el wham iounits
integer :: isidep1,ihist,iweight,izsc,idistr
bondname_nucl,thetname_nucl,rotname_nucl,torname_nucl, &
tordname_nucl,sidename_nucl,scpname_nucl, &
sidename_scbase,pepname_pepbase,pepname_scpho,pepname_peppho, &
- ionname,ionnuclname
+ ionname,ionnuclname,iontranname,lipbondname,lipnonbondname
!-----------------------------------------------------------------------
! INP - main input file
! IOUT - list file
!-----------------------------------------------------------------------------
! Number of AA types (at present only natural AA's will be handled
integer,parameter :: ntyp=27,ntyp1=ntyp+1,ntyp11=2*ntyp1+1
- integer,dimension(5) :: ntyp_molec=(/27,5,0,0,5/),ntyp1_molec=(/28,6,0,0,6/)
+ integer,dimension(5) :: ntyp_molec=(/27,5,0,18,6/),ntyp1_molec=(/28,6,0,20,7/)
integer,parameter ::maxmolec=5
!-----------------------------------------------------------------------------
' ',' ',' ',&
' ',' ',' ',' ',' ',' ',' ',' ',' ',' ',&
' ',' ',' ',' ',' ',' ',&
- 'A ','G ','C ','T ','U ','X ',' ',' ',' ',&
- ' ',' ',' ',' ',' ',' ',' ',' ',' ',&
- ' ',' ',' ',' ',' ',' ',' ',' ',' ',' ',&
+ 'A ','G ','C ','T ','U ','X ',' ',' ',' ',& !9
+ ' ',' ',' ',' ',' ',' ',' ',' ',' ',& !9
+ ' ',' ',' ',' ',' ',' ',' ',' ',' ',' ',& !10 end of nucleic acid
' ',' ',' ',' ',' ',' ',' ',' ',' ',' ', &
' ',' ',' ',&
' ',' ',' ',' ',' ',' ',' ',' ',' ',' ',&
' ',' ',' ',' ',' ',' ',&
' ',' ',' ',' ',' ',' ',' ',' ',' ',&
' ',' ',' ',' ',' ',' ',' ',' ',' ',&
- ' ',' ',' ',' ',' ',' ',' ',' ',' ',' ',&
+ ' ',' ',' ',' ',' ',' ',' ',' ',' ',' ',&!end of sugars
' ',' ',' ',' ',' ',' ',' ',' ',' ',' ', &
' ',' ',' ',&
' ',' ',' ',' ',' ',' ',' ',' ',' ',' ',&
' ',' ',' ',' ',' ',' ',&
- ' ',' ',' ',' ',' ',' ',' ',' ',' ',&
- ' ',' ',' ',' ',' ',' ',' ',' ',' ',&
- ' ',' ',' ',' ',' ',' ',' ',' ',' ',' ',&
+ 'QDA','QD ','QA ','Q0 ','P5 ','P4 ','P3 ','P2 ','P1 ',&
+ 'NDA','ND ','NA ','N0 ','C5 ','C4 ','C3 ','C2 ','C1 ',&
+ 'BRA','Z ',' ',' ',' ',' ',' ',' ',' ',' ',&!end of lipids
' ',' ',' ',' ',' ',' ',' ',' ',' ',' ', &
' ',' ',' ',&
' ',' ',' ',' ',' ',' ',' ',' ',' ',' ',&
' ',' ',' ',' ',' ',' ',&
- 'NA+','MG2','K+ ','CA2','CL-',' ',' ',' ',&
+ 'NA+','MG2','K+ ','CA2','CL-','ZN2',' ',' ',&
' ',' ',' ',' ',' ',' ',' ',' ',' ',' ',&
' ',' ',' ',' ',' ',' ',' ',' ',' ',' '&
/))
!-----------------------------------------------------------------------------
!-----------------------------------------------------------------------------
! Number of energy components
- integer,parameter :: n_ene=50
+ integer,parameter :: n_ene=57
integer :: n_ene2=2*n_ene
!-----------------------------------------------------------------------------
! common.names
"ETORSD ","ECORR ","ECORR3 ","NULL ","NULL ",&
"ECATPROT ","ECATCAT ","NULL ","NULL ","NULL ",&
"ESCBASE ","EPEPBASE ","ESCPHO ","EPEPPHO ",&
- "ECATION_NUCL"/)
+ "ECATION_NUCL","EHOMOL ","ELIPBOND ","ELIPANG ","ELIPELEC ",&
+ "ELIPLJ ","ECATTRAN ","ECATANG "/)
character(len=10),dimension(n_ene) :: wname = &
(/"WSC ","WSCP ","WELEC ","WCORR ","WCORR5 ","WCORR6 ","WEL_LOC ",&
"WELSB ","WBOND_NUCL","WANG_NUCL ","WSBLOC ","WTOR_NUCL ",&
"WTORD_NUCL","WCORR_NUCL","WCORR3_NUC","WNULL ","WNULL ",&
"WCATPROT ","WCATCAT ","WNULL ","WNULL ","WNULL ",&
- "WSCBASE ","WPEPBASE ","WSCPHO ","WPEPPHO ","WCATNUCL "/)
+ "WSCBASE ","WPEPBASE ","WSCPHO ","WPEPPHO ","WCATNUCL ",&
+ "WNULL ","WNULL ","WNULL ","WNULL ","WNULL ",&
+ "WCATTRAN ","WCATANG "/)
integer :: nprint_ene = 21
integer,dimension(n_ene) :: print_order = &
(/1,2,3,18,11,12,13,14,4,5,6,7,8,9,10,19,16,15,17,20,21,22,23,24,25,&
26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,&
- 48,49,50/)
+ 48,49,50,51,52,53,54,55,56,57/)
character(len=1), dimension(2) :: sugartyp = (/'D',' '/)
!#endif
gvdwc_peppho
!------------------------------IONS GRADIENT
real(kind=8),dimension(:,:),allocatable :: gradcatcat, &
- gradpepcat,gradpepcatx,gradnuclcat,gradnuclcatx
+ gradpepcat,gradpepcatx,gradnuclcat,gradnuclcatx,gradcattranx,&
+ gradcattranc,gradcatangc,gradcatangx
! real(kind=8),dimension(:,:),allocatable :: gloc,gloc_x !(maxvar,2)
-
+!----------------------------------------
+ real(kind=8),dimension(:,:),allocatable ::gradlipelec,gradlipbond,&
+ gradlipang,gradliplj
real(kind=8),dimension(:,:),allocatable :: gel_loc,gel_loc_long,&
gcorr3_turn,gcorr4_turn,gcorr6_turn,gradb,gradbx !(3,maxres)
! energy_p_new_barrier.F
!-----------------------------------------------------------------------------
subroutine etotal(energia)
-! implicit real*8 (a-h,o-z)
+! implicit real(kind=8) (a-h,o-z)
! include 'DIMENSIONS'
use MD_data
#ifndef ISNAN
ecorr3_nucl
! energies for ions
real(kind=8) :: ecation_prot,ecationcation,ecations_prot_amber,&
- ecation_nucl
+ ecation_nucl,ecat_prottran,ecation_protang
! energies for protein nucleic acid interaction
real(kind=8) :: escbase,epepbase,escpho,epeppho
+! energies for MARTINI
+ real(kind=8) :: elipbond,elipang,elipelec,eliplj
#ifdef MPI
real(kind=8) :: weights_(n_ene) !,time_Bcast,time_Bcastw
weights_(48)=wscpho
weights_(49)=wpeppho
weights_(50)=wcatnucl
+ weights_(56)=wcat_tran
+
! wcatcat= weights(41)
! wcatprot=weights(42)
wscpho=weights(48)
wpeppho=weights(49)
wcatnucl=weights(50)
+ wcat_tran=weights(56)
+
! welpsb=weights(28)*fact(1)
!
! wcorr_nucl= weights(37)*fact(1)
! write (iout,*) "after make_SCSC_inter_list"
if (mod(itime_mat,imatupdate).eq.0) call make_pp_inter_list
+ if (nres_molec(5).gt.0) then
+ if (mod(itime_mat,imatupdate).eq.0) then
+! print *,'Processor',myrank,' calling etotal ipot=',ipot
+ call make_cat_pep_list
+ endif
+ endif
endif
! write (iout,*) "after make_pp_inter_list"
! Compute the side-chain and electrostatic interaction energy
! print *, "Before EVDW"
! goto (101,102,103,104,105,106) ipot
+ if (nres_molec(1).gt.0) then
select case(ipot)
! Lennard-Jones potential.
! 101 call elj(evdw)
else
eliptran=0.0d0
endif
+ else
+ eliptran=0.0d0
+ evdw=0.0d0
+#ifdef SCP14
+ evdw2=0.0d0
+ evdw2_14=0.0d0
+#else
+ evdw2=0.0d0
+#endif
+#ifdef SPLITELE
+ ees=0.0d0
+ evdw1=0.0d0
+#else
+ ees=0.0d0
+ evdw1=0.0d0
+#endif
+ ecorr=0.0d0
+ ecorr5=0.0d0
+ ecorr6=0.0d0
+ eel_loc=0.0d0
+ eello_turn3=0.0d0
+ eello_turn4=0.0d0
+ eturn6=0.0d0
+ ebe=0.0d0
+ escloc=0.0d0
+ etors=0.0d0
+ etors_d=0.0d0
+ ehpb=0.0d0
+ edihcnstr=0.0d0
+ estr=0.0d0
+ Uconst=0.0d0
+ esccor=0.0d0
+
+ endif !nres_molec(1)
if (fg_rank.eq.0) then
if (AFMlog.gt.0) then
call AFMforce(Eafmforce)
! write(iout,*) ecorr_nucl,"ecorr_nucl",nres_molec(2)
! print *,"before ecatcat",wcatcat
if (nres_molec(5).gt.0) then
+ if (g_ilist_catsctran.gt.0) then
+ call ecat_prot_transition(ecat_prottran)
+ else
+ ecat_prottran=0.0d0
+ endif
+ if (g_ilist_catscang.gt.0) then
+ call ecat_prot_ang(ecation_protang)
+ else
+ ecation_protang=0.0d0
+ endif
if (nfgtasks.gt.1) then
if (fg_rank.eq.0) then
- call ecatcat(ecationcation)
+ if (nres_molec(5).gt.1) call ecatcat(ecationcation)
endif
else
- call ecatcat(ecationcation)
+ if (nres_molec(5).gt.1) call ecatcat(ecationcation)
endif
if (oldion.gt.0) then
- call ecat_prot(ecation_prot)
+ if (g_ilist_catpnorm.gt.0) call ecat_prot(ecation_prot)
else
- call ecats_prot_amber(ecation_prot)
+ if (g_ilist_catpnorm.gt.0) call ecats_prot_amber(ecation_prot)
endif
else
ecationcation=0.0d0
ecation_prot=0.0d0
endif
+ if (g_ilist_catscnorm.eq.0) ecation_prot=0.0d0
if ((nres_molec(2).gt.0).and.(nres_molec(1).gt.0)) then
call eprot_sc_base(escbase)
call epep_sc_base(epepbase)
escpho=0.0
epeppho=0.0
endif
+! MARTINI FORCE FIELD ENERGY TERMS
+ if (nres_molec(4).gt.0) then
+ if (nfgtasks.gt.1) then
+ if (fg_rank.eq.0) then
+ call lipid_bond(elipbond)
+ call lipid_angle(elipang)
+ endif
+ else
+ call lipid_bond(elipbond)
+ call lipid_angle(elipang)
+ endif
+ call lipid_LJ(eliplj)
+ call lipid_elec(elipelec)
+ else
+ elipbond=0.0d0
+ elipang=0.0d0
+ eliplj=0.0d0
+ elipelec=0.0d0
+ endif
! call ecatcat(ecationcation)
! print *,"after ebend", wtor_nucl
#ifdef TIMING
energia(49)=epeppho
! energia(50)=ecations_prot_amber
energia(50)=ecation_nucl
+! energia(51)=homology
+ energia(52)=elipbond
+ energia(53)=elipang
+ energia(54)=eliplj
+ energia(55)=elipelec
+ energia(56)=ecat_prottran
+ energia(57)=ecation_protang
+! write(iout,*) elipelec,"elipelec"
+! write(iout,*) elipang,"elipang"
+! write(iout,*) eliplj,"eliplj"
call sum_energy(energia,.true.)
if (dyn_ss) call dyn_set_nss
! print *," Processor",myrank," left SUM_ENERGY"
end subroutine etotal
!-----------------------------------------------------------------------------
subroutine sum_energy(energia,reduce)
-! implicit real*8 (a-h,o-z)
+! implicit real(kind=8) (a-h,o-z)
! include 'DIMENSIONS'
#ifndef ISNAN
external proc_proc
ebe_nucl,esbloc,etors_nucl,etors_d_nucl,ecorr_nucl,&
ecorr3_nucl
real(kind=8) :: ecation_prot,ecationcation,ecations_prot_amber,&
- ecation_nucl
+ ecation_nucl,ecat_prottran,ecation_protang
real(kind=8) :: escbase,epepbase,escpho,epeppho
integer :: i
+ real(kind=8) :: elipbond,elipang,eliplj,elipelec
#ifdef MPI
integer :: ierr
real(kind=8) :: time00
escpho=energia(48)
epeppho=energia(49)
ecation_nucl=energia(50)
+ elipbond=energia(52)
+ elipang=energia(53)
+ eliplj=energia(54)
+ elipelec=energia(55)
+ ecat_prottran=energia(56)
+ ecation_protang=energia(57)
! ecations_prot_amber=energia(50)
! energia(41)=ecation_prot
+wvdwsb*evdwsb+welsb*eelsb+wsbloc*esbloc+wtor_nucl*etors_nucl&
+wtor_d_nucl*etors_d_nucl+wcorr_nucl*ecorr_nucl+wcorr3_nucl*ecorr3_nucl&
+wcatprot*ecation_prot+wcatcat*ecationcation+wscbase*escbase&
- +wpepbase*epepbase+wscpho*escpho+wpeppho*epeppho+wcatnucl*ecation_nucl
+ +wpepbase*epepbase+wscpho*escpho+wpeppho*epeppho+wcatnucl*ecation_nucl&
+ +elipbond+elipang+eliplj+elipelec+wcat_tran*ecat_prottran+ecation_protang
#else
etot=wsc*evdw+wscp*evdw2+welec*(ees+evdw1) &
+wang*ebe+wtor*etors+wscloc*escloc &
+wvdwsb*evdwsb+welsb*eelsb+wsbloc*esbloc+wtor_nucl*etors_nucl&
+wtor_d_nucl*etors_d_nucl+wcorr_nucl*ecorr_nucl+wcorr3_nucl*ecorr3_nucl&
+wcatprot*ecation_prot+wcatcat*ecationcation+wscbase*escbase&
- +wpepbase*epepbase+wscpho*escpho+wpeppho*epeppho+wcatnucl*ecation_nucl
+ +wpepbase*epepbase+wscpho*escpho+wpeppho*epeppho+wcatnucl*ecation_nucl&
+ +elipbond+elipang+eliplj+elipelec+wcat_tran*ecat_prottran+ecation_protang
#endif
energia(0)=etot
! detecting NaNQ
end subroutine sum_energy
!-----------------------------------------------------------------------------
subroutine rescale_weights(t_bath)
-! implicit real*8 (a-h,o-z)
+! implicit real(kind=8) (a-h,o-z)
#ifdef MPI
include 'mpif.h'
#endif
end subroutine rescale_weights
!-----------------------------------------------------------------------------
subroutine enerprint(energia)
-! implicit real*8 (a-h,o-z)
+! implicit real(kind=8) (a-h,o-z)
! include 'DIMENSIONS'
! include 'COMMON.IOUNITS'
! include 'COMMON.FFIELD'
ebe_nucl,esbloc,etors_nucl,etors_d_nucl,ecorr_nucl,&
ecorr3_nucl
real(kind=8) :: ecation_prot,ecationcation,ecations_prot_amber,&
- ecation_nucl
+ ecation_nucl,ecat_prottran,ecation_protang
real(kind=8) :: escbase,epepbase,escpho,epeppho
-
+ real(kind=8) :: elipbond,elipang,eliplj,elipelec
etot=energia(0)
evdw=energia(1)
evdw2=energia(2)
escpho=energia(48)
epeppho=energia(49)
ecation_nucl=energia(50)
+ elipbond=energia(52)
+ elipang=energia(53)
+ eliplj=energia(54)
+ elipelec=energia(55)
+ ecat_prottran=energia(56)
+ ecation_protang=energia(57)
! ecations_prot_amber=energia(50)
#ifdef SPLITELE
write (iout,10) evdw,wsc,evdw2,wscp,ees,welec,evdw1,wvdwpp,&
evdwpp,wvdwpp_nucl,eespp,welpp,evdwpsb,wvdwpsb,eelpsb,welpsb,&
evdwsb,wvdwsb,eelsb,welsb,esbloc,wsbloc,etors_nucl,wtor_nucl,&
etors_d_nucl,wtor_d_nucl,ecorr_nucl,wcorr_nucl,&
- ecorr3_nucl,wcorr3_nucl,ecation_prot,wcatprot,ecationcation,wcatcat, &
+ ecorr3_nucl,wcorr3_nucl,ecation_prot,wcatprot,&
+ ecat_prottran,wcat_tran,ecation_protang,wcat_ang,&
+ ecationcation,wcatcat, &
escbase,wscbase,epepbase,wpepbase,escpho,wscpho,epeppho,wpeppho,&
- ecation_nucl,wcatnucl,etot
+ ecation_nucl,wcatnucl,&
+ elipbond,elipang,eliplj,elipelec,etot
10 format (/'Virtual-chain energies:'// &
'EVDW= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-SC)'/ &
'EVDW2= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-p)'/ &
'ECORR_nucl=',1pE16.6,' WEIGHT=',1pD16.6,'(multibody 4th order)'/ &
'ECORR3_nucl=',1pE16.6,' WEIGHT=',1pD16.6,'(multibody 3th order)'/ &
'ECATPROT=',1pE16.6,' WEIGHT=',1pD16.6,'(cation prot)'/ &
+ 'ECATPTRAN=',1pE16.6,' WEIGHT=',1pD16.6,'(cation prot tran)'/ &
+ 'ECATPANG=',1pE16.6,' WEIGHT=',1pD16.6,'(cation prot angle)'/ &
'ECATCAT=',1pE16.6,' WEIGHT=',1pD16.6,'(cation cation)'/ &
'ESCBASE=',1pE16.6,' WEIGHT=',1pD16.6,'(sc-prot nucl-base)'/ &
'EPEPBASE=',1pE16.6,' WEIGHT=',1pD16.6,'(pep-prot nucl-base)'/ &
'ESCPHO=',1pE16.6,' WEIGHT=',1pD16.6,'(sc-prot nucl-phosphate)'/&
'EPEPPHO=',1pE16.6,' WEIGHT=',1pD16.6,'(pep-prot nucl-phosphate)'/&
'ECATBASE=',1pE16.6,' WEIGHT=',1pD16.6,'(cation nucl-base)'/&
+ 'ELIPBOND=',1pE16.6,'(matrini bond energy)'/&
+ 'ELIPANG=',1pE16.6,'(matrini angle energy)'/&
+ 'ELIPLJ=',1pE16.6,'(matrini Lennard-Jones energy)'/&
+ 'ELIPELEC=',1pE16.6,'(matrini electrostatic energy)'/&
'ETOT= ',1pE16.6,' (total)')
#else
write (iout,10) evdw,wsc,evdw2,wscp,ees,welec,&
'ESCPHO=',1pE16.6,' WEIGHT=',1pD16.6,'(sc-prot nucl-phosphate)'/&
'EPEPPHO=',1pE16.6,' WEIGHT=',1pD16.6,'(pep-prot nucl-phosphate)'/&
'ECATBASE=',1pE16.6,' WEIGHT=',1pD16.6,'(cation nucl-base)'/&
+ 'ELIPBOND=',1pE16.6,'(matrini bond energy)'/&
+ 'ELIPANG=',1pE16.6,'(matrini angle energy)'/&
+ 'ELIPLJ=',1pE16.6,'(matrini Lennard-Jones energy)'/&
+ 'ELIPELEC=',1pE16.6,'(matrini electrostatic energy)'/&
'ETOT= ',1pE16.6,' (total)')
#endif
return
! This subroutine calculates the interaction energy of nonbonded side chains
! assuming the LJ potential of interaction.
!
-! implicit real*8 (a-h,o-z)
+! implicit real(kind=8) (a-h,o-z)
! include 'DIMENSIONS'
real(kind=8),parameter :: accur=1.0d-10
! include 'COMMON.GEO'
! This subroutine calculates the interaction energy of nonbonded side chains
! assuming the LJK potential of interaction.
!
-! implicit real*8 (a-h,o-z)
+! implicit real(kind=8) (a-h,o-z)
! include 'DIMENSIONS'
! include 'COMMON.GEO'
! include 'COMMON.VAR'
!
use comm_srutu
use calc_data
-! implicit real*8 (a-h,o-z)
+! implicit real(kind=8) (a-h,o-z)
! include 'DIMENSIONS'
! include 'COMMON.GEO'
! include 'COMMON.VAR'
! assuming the Gay-Berne potential of interaction.
!
use calc_data
-! implicit real*8 (a-h,o-z)
+! implicit real(kind=8) (a-h,o-z)
! include 'DIMENSIONS'
! include 'COMMON.GEO'
! include 'COMMON.VAR'
!
use comm_srutu
use calc_data
-! implicit real*8 (a-h,o-z)
+! implicit real(kind=8) (a-h,o-z)
! include 'DIMENSIONS'
! include 'COMMON.GEO'
! include 'COMMON.VAR'
! This subroutine calculates the interaction energy of nonbonded side chains
! assuming the LJ potential of interaction.
!
-! implicit real*8 (a-h,o-z)
+! implicit real(kind=8) (a-h,o-z)
! include 'DIMENSIONS'
real(kind=8),parameter :: accur=1.0d-10
! include 'COMMON.GEO'
!
! Soft-sphere potential of p-p interaction
!
-! implicit real*8 (a-h,o-z)
+! implicit real(kind=8) (a-h,o-z)
! include 'DIMENSIONS'
! include 'COMMON.CONTROL'
! include 'COMMON.IOUNITS'
end subroutine eelec_soft_sphere
!-----------------------------------------------------------------------------
subroutine vec_and_deriv
-! implicit real*8 (a-h,o-z)
+! implicit real(kind=8) (a-h,o-z)
! include 'DIMENSIONS'
#ifdef MPI
include 'mpif.h'
end subroutine vec_and_deriv
!-----------------------------------------------------------------------------
subroutine check_vecgrad
-! implicit real*8 (a-h,o-z)
+! implicit real(kind=8) (a-h,o-z)
! include 'DIMENSIONS'
! include 'COMMON.IOUNITS'
! include 'COMMON.GEO'
end subroutine check_vecgrad
!-----------------------------------------------------------------------------
subroutine set_matrices
-! implicit real*8 (a-h,o-z)
+! implicit real(kind=8) (a-h,o-z)
! include 'DIMENSIONS'
#ifdef MPI
include "mpif.h"
! the orientation of the CA-CA virtual bonds.
!
use comm_locel
-! implicit real*8 (a-h,o-z)
+! implicit real(kind=8) (a-h,o-z)
#ifdef MPI
include 'mpif.h'
#endif
subroutine eelecij(i,j,ees,evdw1,eel_loc)
use comm_locel
-! implicit real*8 (a-h,o-z)
+! implicit real(kind=8) (a-h,o-z)
! include 'DIMENSIONS'
#ifdef MPI
include "mpif.h"
! Third- and fourth-order contributions from turns
use comm_locel
-! implicit real*8 (a-h,o-z)
+! implicit real(kind=8) (a-h,o-z)
! include 'DIMENSIONS'
! include 'COMMON.IOUNITS'
! include 'COMMON.GEO'
! Third- and fourth-order contributions from turns
use comm_locel
-! implicit real*8 (a-h,o-z)
+! implicit real(kind=8) (a-h,o-z)
! include 'DIMENSIONS'
! include 'COMMON.IOUNITS'
! include 'COMMON.GEO'
! peptide-group centers and side chains and its gradient in virtual-bond and
! side-chain vectors.
!
-! implicit real*8 (a-h,o-z)
+! implicit real(kind=8) (a-h,o-z)
! include 'DIMENSIONS'
! include 'COMMON.GEO'
! include 'COMMON.VAR'
! peptide-group centers and side chains and its gradient in virtual-bond and
! side-chain vectors.
!
-! implicit real*8 (a-h,o-z)
+! implicit real(kind=8) (a-h,o-z)
! include 'DIMENSIONS'
! include 'COMMON.GEO'
! include 'COMMON.VAR'
!
! Evaluate bridge-strain energy and its gradient in virtual-bond and SC vectors.
!
-! implicit real*8 (a-h,o-z)
+! implicit real(kind=8) (a-h,o-z)
! include 'DIMENSIONS'
! include 'COMMON.SBRIDGE'
! include 'COMMON.CHAIN'
!
! A. Liwo and U. Kozlowska, 11/24/03
!
-! implicit real*8 (a-h,o-z)
+! implicit real(kind=8) (a-h,o-z)
! include 'DIMENSIONS'
! include 'COMMON.SBRIDGE'
! include 'COMMON.CHAIN'
!
! Evaluate the energy of stretching of the CA-CA and CA-SC virtual bonds
!
-! implicit real*8 (a-h,o-z)
+! implicit real(kind=8) (a-h,o-z)
! include 'DIMENSIONS'
! include 'COMMON.LOCAL'
! include 'COMMON.GEO'
! angles gamma and its derivatives in consecutive thetas and gammas.
!
use comm_calcthet
-! implicit real*8 (a-h,o-z)
+! implicit real(kind=8) (a-h,o-z)
! include 'DIMENSIONS'
! include 'COMMON.LOCAL'
! include 'COMMON.GEO'
subroutine theteng(thetai,thet_pred_mean,theta0i,ethetai,E_theta,E_tc)
use comm_calcthet
-! implicit real*8 (a-h,o-z)
+! implicit real(kind=8) (a-h,o-z)
! include 'DIMENSIONS'
! include 'COMMON.LOCAL'
! include 'COMMON.IOUNITS'
! ab initio-derived potentials from
! Kozlowska et al., J. Phys.: Condens. Matter 19 (2007) 285203
!
-! implicit real*8 (a-h,o-z)
+! implicit real(kind=8) (a-h,o-z)
! include 'DIMENSIONS'
! include 'COMMON.LOCAL'
! include 'COMMON.GEO'
! ALPHA and OMEGA.
!
use comm_sccalc
-! implicit real*8 (a-h,o-z)
+! implicit real(kind=8) (a-h,o-z)
! include 'DIMENSIONS'
! include 'COMMON.GEO'
! include 'COMMON.LOCAL'
subroutine enesc(x,escloci,dersc,ddersc,mixed)
use comm_sccalc
-! implicit real*8 (a-h,o-z)
+! implicit real(kind=8) (a-h,o-z)
! include 'DIMENSIONS'
! include 'COMMON.GEO'
! include 'COMMON.LOCAL'
subroutine enesc_bound(x,escloci,dersc,dersc12,mixed)
use comm_sccalc
-! implicit real*8 (a-h,o-z)
+! implicit real(kind=8) (a-h,o-z)
! include 'DIMENSIONS'
! include 'COMMON.GEO'
! include 'COMMON.LOCAL'
! added by Urszula Kozlowska. 07/11/2007
!
use comm_sccalc
-! implicit real*8 (a-h,o-z)
+! implicit real(kind=8) (a-h,o-z)
! include 'DIMENSIONS'
! include 'COMMON.GEO'
! include 'COMMON.LOCAL'
end subroutine gcont
!-----------------------------------------------------------------------------
subroutine splinthet(theti,delta,ss,ssder)
-! implicit real*8 (a-h,o-z)
+! implicit real(kind=8) (a-h,o-z)
! include 'DIMENSIONS'
! include 'COMMON.VAR'
! include 'COMMON.GEO'
#ifdef CRYST_TOR
!-----------------------------------------------------------------------------
subroutine etor(etors,edihcnstr)
-! implicit real*8 (a-h,o-z)
+! implicit real(kind=8) (a-h,o-z)
! include 'DIMENSIONS'
! include 'COMMON.VAR'
! include 'COMMON.GEO'
#else
!-----------------------------------------------------------------------------
subroutine etor(etors)
-! implicit real*8 (a-h,o-z)
+! implicit real(kind=8) (a-h,o-z)
! include 'DIMENSIONS'
! include 'COMMON.VAR'
! include 'COMMON.GEO'
!-----------------------------------------------------------------------------
subroutine etor_d(etors_d)
! 6/23/01 Compute double torsional energy
-! implicit real*8 (a-h,o-z)
+! implicit real(kind=8) (a-h,o-z)
! include 'DIMENSIONS'
! include 'COMMON.VAR'
! include 'COMMON.GEO'
! residues) and the torsional potentials dependent on all 20 types
! of residues computed from AM1 energy surfaces of terminally-blocked
! amino-acid residues.
-! implicit real*8 (a-h,o-z)
+! implicit real(kind=8) (a-h,o-z)
! include 'DIMENSIONS'
! include 'COMMON.VAR'
! include 'COMMON.GEO'
! the idea of Skolnick et al. If side chains I and J make a contact and
! at the same time side chains I+1 and J+1 make a contact, an extra
! contribution equal to sqrt(eps(i,j)*eps(i+1,j+1)) is added.
-! implicit real*8 (a-h,o-z)
+! implicit real(kind=8) (a-h,o-z)
! include 'DIMENSIONS'
! include 'COMMON.IOUNITS'
! include 'COMMON.DERIV'
end subroutine multibody
!-----------------------------------------------------------------------------
real(kind=8) function esccorr(i,j,k,l,jj,kk)
-! implicit real*8 (a-h,o-z)
+! implicit real(kind=8) (a-h,o-z)
! include 'DIMENSIONS'
! include 'COMMON.IOUNITS'
! include 'COMMON.DERIV'
!-----------------------------------------------------------------------------
subroutine multibody_hb(ecorr,ecorr5,ecorr6,n_corr,n_corr1)
! This subroutine calculates multi-body contributions to hydrogen-bonding
-! implicit real*8 (a-h,o-z)
+! implicit real(kind=8) (a-h,o-z)
! include 'DIMENSIONS'
! include 'COMMON.IOUNITS'
#ifdef MPI
end subroutine multibody_hb
!-----------------------------------------------------------------------------
subroutine add_hb_contact(ii,jj,itask)
-! implicit real*8 (a-h,o-z)
+! implicit real(kind=8) (a-h,o-z)
! include "DIMENSIONS"
! include "COMMON.IOUNITS"
! include "COMMON.CONTACTS"
!-----------------------------------------------------------------------------
subroutine multibody_eello(ecorr,ecorr5,ecorr6,eturn6,n_corr,n_corr1)
! This subroutine calculates multi-body contributions to hydrogen-bonding
-! implicit real*8 (a-h,o-z)
+! implicit real(kind=8) (a-h,o-z)
! include 'DIMENSIONS'
! include 'COMMON.IOUNITS'
integer,parameter :: max_dim=70
end subroutine multibody_eello
!-----------------------------------------------------------------------------
subroutine add_hb_contact_eello(ii,jj,itask)
-! implicit real*8 (a-h,o-z)
+! implicit real(kind=8) (a-h,o-z)
! include "DIMENSIONS"
! include "COMMON.IOUNITS"
! include "COMMON.CONTACTS"
end subroutine add_hb_contact_eello
!-----------------------------------------------------------------------------
real(kind=8) function ehbcorr(i,j,k,l,jj,kk,coeffp,coeffm)
-! implicit real*8 (a-h,o-z)
+! implicit real(kind=8) (a-h,o-z)
! include 'DIMENSIONS'
! include 'COMMON.IOUNITS'
! include 'COMMON.DERIV'
#ifdef MOMENT
!-----------------------------------------------------------------------------
subroutine dipole(i,j,jj)
-! implicit real*8 (a-h,o-z)
+! implicit real(kind=8) (a-h,o-z)
! include 'DIMENSIONS'
! include 'COMMON.IOUNITS'
! include 'COMMON.CHAIN'
! the fourth-, fifth-, and sixth-order local-electrostatic terms.
!
use comm_kut
-! implicit real*8 (a-h,o-z)
+! implicit real(kind=8) (a-h,o-z)
! include 'DIMENSIONS'
! include 'COMMON.IOUNITS'
! include 'COMMON.CHAIN'
end subroutine kernel
!-----------------------------------------------------------------------------
real(kind=8) function eello4(i,j,k,l,jj,kk)
-! implicit real*8 (a-h,o-z)
+! implicit real(kind=8) (a-h,o-z)
! include 'DIMENSIONS'
! include 'COMMON.IOUNITS'
! include 'COMMON.CHAIN'
end function eello4
!-----------------------------------------------------------------------------
real(kind=8) function eello5(i,j,k,l,jj,kk)
-! implicit real*8 (a-h,o-z)
+! implicit real(kind=8) (a-h,o-z)
! include 'DIMENSIONS'
! include 'COMMON.IOUNITS'
! include 'COMMON.CHAIN'
end function eello5
!-----------------------------------------------------------------------------
real(kind=8) function eello6(i,j,k,l,jj,kk)
-! implicit real*8 (a-h,o-z)
+! implicit real(kind=8) (a-h,o-z)
! include 'DIMENSIONS'
! include 'COMMON.IOUNITS'
! include 'COMMON.CHAIN'
!-----------------------------------------------------------------------------
real(kind=8) function eello6_graph1(i,j,k,l,imat,swap)
use comm_kut
-! implicit real*8 (a-h,o-z)
+! implicit real(kind=8) (a-h,o-z)
! include 'DIMENSIONS'
! include 'COMMON.IOUNITS'
! include 'COMMON.CHAIN'
!-----------------------------------------------------------------------------
real(kind=8) function eello6_graph2(i,j,k,l,jj,kk,swap)
use comm_kut
-! implicit real*8 (a-h,o-z)
+! implicit real(kind=8) (a-h,o-z)
! include 'DIMENSIONS'
! include 'COMMON.IOUNITS'
! include 'COMMON.CHAIN'
end function eello6_graph2
!-----------------------------------------------------------------------------
real(kind=8) function eello6_graph3(i,j,k,l,jj,kk,swap)
-! implicit real*8 (a-h,o-z)
+! implicit real(kind=8) (a-h,o-z)
! include 'DIMENSIONS'
! include 'COMMON.IOUNITS'
! include 'COMMON.CHAIN'
end function eello6_graph3
!-----------------------------------------------------------------------------
real(kind=8) function eello6_graph4(i,j,k,l,jj,kk,imat,swap)
-! implicit real*8 (a-h,o-z)
+! implicit real(kind=8) (a-h,o-z)
! include 'DIMENSIONS'
! include 'COMMON.IOUNITS'
! include 'COMMON.CHAIN'
end function eello6_graph4
!-----------------------------------------------------------------------------
real(kind=8) function eello_turn6(i,jj,kk)
-! implicit real*8 (a-h,o-z)
+! implicit real(kind=8) (a-h,o-z)
! include 'DIMENSIONS'
! include 'COMMON.IOUNITS'
! include 'COMMON.CHAIN'
#ifndef OSF
!DEC$ ATTRIBUTES FORCEINLINE::MATVEC2
#endif
-! implicit real*8 (a-h,o-z)
+! implicit real(kind=8) (a-h,o-z)
! include 'DIMENSIONS'
real(kind=8),dimension(2) :: V1,V2
real(kind=8),dimension(2,2) :: A1
#ifndef OSF
!DEC$ ATTRIBUTES FORCEINLINE::MATMAT2
#endif
-! implicit real*8 (a-h,o-z)
+! implicit real(kind=8) (a-h,o-z)
! include 'DIMENSIONS'
real(kind=8),dimension(2,2) :: A1,A2,A3
real(kind=8) :: ai3_11,ai3_12,ai3_21,ai3_22
! energy_p_new_barrier.F
!-----------------------------------------------------------------------------
subroutine sum_gradient
-! implicit real*8 (a-h,o-z)
+! implicit real(kind=8) (a-h,o-z)
use io_base, only: pdbout
! include 'DIMENSIONS'
#ifndef ISNAN
wscbase*gvdwc_scbase(j,i)+ &
wpepbase*gvdwc_pepbase(j,i)+&
wscpho*gvdwc_scpho(j,i)+ &
- wpeppho*gvdwc_peppho(j,i)+wcatnucl*gradnuclcat(j,i)
+ wpeppho*gvdwc_peppho(j,i)+wcatnucl*gradnuclcat(j,i)+ &
+ gradlipbond(j,i)+gradlipang(j,i)+gradliplj(j,i)+gradlipelec(j,i)+&
+ wcat_tran*gradcattranc(j,i)+gradcatangc(j,i)
wscbase*gvdwc_scbase(j,i)+ &
wpepbase*gvdwc_pepbase(j,i)+&
wscpho*gvdwc_scpho(j,i)+&
- wpeppho*gvdwc_peppho(j,i)+wcatnucl*gradnuclcat(j,i)
+ wpeppho*gvdwc_peppho(j,i)+wcatnucl*gradnuclcat(j,i)+&
+ gradlipbond(j,i)+gradlipang(j,i)+gradliplj(j,i)+gradlipelec(j,i)+&
+ wcat_tran*gradcattranc(j,i)+gradcatangc(j,i)
+
enddo
+wtube*gg_tube(j,i) &
+0.5d0*(wvdwpp_nucl*gvdwpp_nucl(j,i)+welpp*gelpp(j,i)&
+wvdwpsb*gvdwpsb1(j,i))&
- +wbond_nucl*gradb_nucl(j,i)+wsbloc*gsbloc(j,i)
+ +wbond_nucl*gradb_nucl(j,i)+wsbloc*gsbloc(j,i)!&
+! + gradcattranc(j,i)
! if (i.eq.21) then
! print *,"in sum",gradc(j,i,icg),wturn4*gcorr4_turn(j,i),&
! wturn4*gshieldc_t4(j,i), &
+wbond_nucl*gradb_nucl(j,i) &
+0.5d0*(wvdwpp_nucl*gvdwpp_nucl(j,i)+welpp*gelpp(j,i)&
+wvdwpsb*gvdwpsb1(j,i))&
- +wsbloc*gsbloc(j,i)+wcatnucl*gradnuclcat(j,i)
+ +wsbloc*gsbloc(j,i)+wcatnucl*gradnuclcat(j,i)!&
+! + gradcattranc(j,i)
+wcatprot* gradpepcatx(j,i)&
+wscbase*gvdwx_scbase(j,i) &
+wpepbase*gvdwx_pepbase(j,i)&
- +wscpho*gvdwx_scpho(j,i)+wcatnucl*gradnuclcatx(j,i)
+ +wscpho*gvdwx_scpho(j,i)+wcatnucl*gradnuclcatx(j,i)&
+ +wcat_tran*gradcattranx(j,i)+gradcatangx(j,i)
! if (i.eq.3) print *,"tu?", wscpho,gvdwx_scpho(j,i)
enddo
end subroutine sum_gradient
!-----------------------------------------------------------------------------
subroutine sc_grad
-! implicit real*8 (a-h,o-z)
+! implicit real(kind=8) (a-h,o-z)
use calc_data
! include 'DIMENSIONS'
! include 'COMMON.CHAIN'
subroutine mixder(thetai,thet_pred_mean,theta0i,E_tc_t)
use comm_calcthet
-! implicit real*8 (a-h,o-z)
+! implicit real(kind=8) (a-h,o-z)
! include 'DIMENSIONS'
! include 'COMMON.LOCAL'
! include 'COMMON.IOUNITS'
! Version of March '95, based on an early version of November '91.
!
!**********************************************************************
-! implicit real*8 (a-h,o-z)
+! implicit real(kind=8) (a-h,o-z)
! include 'DIMENSIONS'
! include 'COMMON.VAR'
! include 'COMMON.CHAIN'
!-----------------------------------------------------------------------------
subroutine check_cartgrad
! Check the gradient of Cartesian coordinates in internal coordinates.
-! implicit real*8 (a-h,o-z)
+! implicit real(kind=8) (a-h,o-z)
! include 'DIMENSIONS'
! include 'COMMON.IOUNITS'
! include 'COMMON.VAR'
!-----------------------------------------------------------------------------
subroutine check_ecart
! Check the gradient of the energy in Cartesian coordinates.
-! implicit real*8 (a-h,o-z)
+! implicit real(kind=8) (a-h,o-z)
! include 'DIMENSIONS'
! include 'COMMON.CHAIN'
! include 'COMMON.DERIV'
subroutine check_ecartint
! Check the gradient of the energy in Cartesian coordinates.
use io_base, only: intout
-! implicit real*8 (a-h,o-z)
+! implicit real(kind=8) (a-h,o-z)
! include 'DIMENSIONS'
! include 'COMMON.CONTROL'
! include 'COMMON.CHAIN'
subroutine check_ecartint
! Check the gradient of the energy in Cartesian coordinates.
use io_base, only: intout
-! implicit real*8 (a-h,o-z)
+! implicit real(kind=8) (a-h,o-z)
! include 'DIMENSIONS'
! include 'COMMON.CONTROL'
! include 'COMMON.CHAIN'
if (.not.split_ene) then
call etotal(energia)
etot=energia(0)
-!el call enerprint(energia)
+! call enerprint(energia)
call cartgrad
icall =1
do i=1,nres
if (.not.split_ene) then
call zerograd
call etotal(energia1)
+! call enerprint(energia1)
etot2=energia1(0)
ggg(j)=(etot1-etot2)/(2*aincr)
else
if (.not.split_ene) then
call zerograd
call etotal(energia1)
+! call enerprint(energia1)
etot1=energia1(0)
+! print *,"ene",energia1(0),energia1(57)
else
!- split gradient
call etotal_long(energia1)
call zerograd
call etotal(energia1)
etot2=energia1(0)
+! call enerprint(energia1)
+! print *,"ene",energia1(0),energia1(57)
ggg(j+3)=(etot1-etot2)/(2*aincr)
else
!- split gradient
!-----------------------------------------------------------------------------
subroutine check_eint
! Check the gradient of energy in internal coordinates.
-! implicit real*8 (a-h,o-z)
+! implicit real(kind=8) (a-h,o-z)
! include 'DIMENSIONS'
! include 'COMMON.CHAIN'
! include 'COMMON.DERIV'
!-----------------------------------------------------------------------------
subroutine Econstr_back
! MD with umbrella_sampling using Wolyne's distance measure as a constraint
-! implicit real*8 (a-h,o-z)
+! implicit real(kind=8) (a-h,o-z)
! include 'DIMENSIONS'
! include 'COMMON.CONTROL'
! include 'COMMON.VAR'
endif
return
end function sscale_grad
+!SCALINING MARTINI
+ real(kind=8) function sscale_martini(r)
+! include "COMMON.SPLITELE"
+ real(kind=8) :: r,gamm
+! print *,"here2",r_cut_mart,r
+ if(r.lt.r_cut_mart-rlamb_mart) then
+ sscale_martini=1.0d0
+ else if(r.le.r_cut_mart.and.r.ge.r_cut_mart-rlamb_mart) then
+ gamm=(r-(r_cut_mart-rlamb_mart))/rlamb_mart
+ sscale_martini=1.0d0+gamm*gamm*(2*gamm-3.0d0)
+ else
+ sscale_martini=0.0d0
+ endif
+ return
+ end function sscale_martini
+ real(kind=8) function sscale_grad_martini(r)
+! include "COMMON.SPLITELE"
+ real(kind=8) :: r,gamm
+ if(r.lt.r_cut_mart-rlamb_mart) then
+ sscale_grad_martini=0.0d0
+ else if(r.le.r_cut_mart.and.r.ge.r_cut_mart-rlamb_mart) then
+ gamm=(r-(r_cut_mart-rlamb_mart))/rlamb_mart
+ sscale_grad_martini=gamm*(6*gamm-6.0d0)/rlamb_mart
+ else
+ sscale_grad_martini=0.0d0
+ endif
+ return
+ end function sscale_grad_martini
+ real(kind=8) function sscale_martini_angle(r)
+! include "COMMON.SPLITELE"
+ real(kind=8) :: r,gamm,r_cut_angle,rlamb_angle
+! print *,"here2",r_cut_angle,r
+ r_cut_angle=3.12d0
+ rlamb_angle=0.1d0
+ if(r.lt.r_cut_angle-rlamb_angle) then
+ sscale_martini_angle=1.0d0
+ else if(r.le.r_cut_angle.and.r.ge.r_cut_angle-rlamb_angle) then
+ gamm=(r-(r_cut_angle-rlamb_angle))/rlamb_angle
+ sscale_martini_angle=1.0d0+gamm*gamm*(2*gamm-3.0d0)
+ else
+ sscale_martini_angle=0.0d0
+ endif
+ return
+ end function sscale_martini_angle
+ real(kind=8) function sscale_grad_martini_angle(r)
+! include "COMMON.SPLITELE"
+ real(kind=8) :: r,gamm,r_cut_angle,rlamb_angle
+ r_cut_angle=3.12d0
+ rlamb_angle=0.1d0
+ if(r.lt.r_cut_angle-rlamb_angle) then
+ sscale_grad_martini_angle=0.0d0
+ else if(r.le.r_cut_angle.and.r.ge.r_cut_angle-rlamb_angle) then
+ gamm=(r-(r_cut_angle-rlamb_angle))/rlamb_angle
+ sscale_grad_martini_angle=gamm*(6*gamm-6.0d0)/rlamb_angle
+ else
+ sscale_grad_martini_angle=0.0d0
+ endif
+ return
+ end function sscale_grad_martini_angle
+
!!!!!!!!!! PBCSCALE
real(kind=8) function sscale_ele(r)
endif
return
end function sscagrad_ele
+!!!!!!!!!! PBCSCALE
+ real(kind=8) function sscale2(r,r_cc,r_ll)
+! include "COMMON.SPLITELE"
+ real(kind=8) :: r,gamm,r_cc,r_ll
+ if(r.lt.r_cc-r_ll) then
+ sscale2=1.0d0
+ else if(r.le.r_cc.and.r.ge.r_cc-r_ll) then
+ gamm=(r-(r_cc-r_ll))/r_ll
+ sscale2=1.0d0+gamm*gamm*(2*gamm-3.0d0)
+ else
+ sscale2=0d0
+ endif
+ return
+ end function sscale2
+
+ real(kind=8) function sscagrad2(r,r_cc,r_ll)
+ real(kind=8) :: r,gamm,r_cc,r_ll
+! include "COMMON.SPLITELE"
+ if(r.lt.r_cc-r_ll) then
+ sscagrad2=0.0d0
+ else if(r.le.r_cc.and.r.ge.r_cc-r_ll) then
+ gamm=(r-(r_cc-r_ll))/r_ll
+ sscagrad2=gamm*(6*gamm-6.0d0)/r_ll
+ else
+ sscagrad2=0.0d0
+ endif
+ return
+ end function sscagrad2
+
real(kind=8) function sscalelip(r)
real(kind=8) r,gamm
sscalelip=1.0d0+r*r*(2.0d0*r-3.0d0)
! This subroutine calculates the interaction energy of nonbonded side chains
! assuming the LJ potential of interaction.
!
-! implicit real*8 (a-h,o-z)
+! implicit real(kind=8) (a-h,o-z)
! include 'DIMENSIONS'
! include 'COMMON.GEO'
! include 'COMMON.VAR'
! This subroutine calculates the interaction energy of nonbonded side chains
! assuming the LJ potential of interaction.
!
-! implicit real*8 (a-h,o-z)
+! implicit real(kind=8) (a-h,o-z)
! include 'DIMENSIONS'
! include 'COMMON.GEO'
! include 'COMMON.VAR'
! This subroutine calculates the interaction energy of nonbonded side chains
! assuming the LJK potential of interaction.
!
-! implicit real*8 (a-h,o-z)
+! implicit real(kind=8) (a-h,o-z)
! include 'DIMENSIONS'
! include 'COMMON.GEO'
! include 'COMMON.VAR'
! This subroutine calculates the interaction energy of nonbonded side chains
! assuming the LJK potential of interaction.
!
-! implicit real*8 (a-h,o-z)
+! implicit real(kind=8) (a-h,o-z)
! include 'DIMENSIONS'
! include 'COMMON.GEO'
! include 'COMMON.VAR'
! assuming the Berne-Pechukas potential of interaction.
!
use calc_data
-! implicit real*8 (a-h,o-z)
+! implicit real(kind=8) (a-h,o-z)
! include 'DIMENSIONS'
! include 'COMMON.GEO'
! include 'COMMON.VAR'
! assuming the Berne-Pechukas potential of interaction.
!
use calc_data
-! implicit real*8 (a-h,o-z)
+! implicit real(kind=8) (a-h,o-z)
! include 'DIMENSIONS'
! include 'COMMON.GEO'
! include 'COMMON.VAR'
! assuming the Gay-Berne potential of interaction.
!
use calc_data
-! implicit real*8 (a-h,o-z)
+! implicit real(kind=8) (a-h,o-z)
! include 'DIMENSIONS'
! include 'COMMON.GEO'
! include 'COMMON.VAR'
! assuming the Gay-Berne potential of interaction.
!
use calc_data
-! implicit real*8 (a-h,o-z)
+! implicit real(kind=8) (a-h,o-z)
! include 'DIMENSIONS'
! include 'COMMON.GEO'
! include 'COMMON.VAR'
! assuming the Gay-Berne-Vorobjev potential of interaction.
!
use calc_data
-! implicit real*8 (a-h,o-z)
+! implicit real(kind=8) (a-h,o-z)
! include 'DIMENSIONS'
! include 'COMMON.GEO'
! include 'COMMON.VAR'
! assuming the Gay-Berne-Vorobjev potential of interaction.
!
use calc_data
-! implicit real*8 (a-h,o-z)
+! implicit real(kind=8) (a-h,o-z)
! include 'DIMENSIONS'
! include 'COMMON.GEO'
! include 'COMMON.VAR'
! The potential depends both on the distance of peptide-group centers and on
! the orientation of the CA-CA virtual bonds.
!
-! implicit real*8 (a-h,o-z)
+! implicit real(kind=8) (a-h,o-z)
use comm_locel
#ifdef MPI
end subroutine eelec_scale
!-----------------------------------------------------------------------------
subroutine eelecij_scale(i,j,ees,evdw1,eel_loc)
-! implicit real*8 (a-h,o-z)
+! implicit real(kind=8) (a-h,o-z)
use comm_locel
! include 'DIMENSIONS'
!
! Compute Evdwpp
!
-! implicit real*8 (a-h,o-z)
+! implicit real(kind=8) (a-h,o-z)
! include 'DIMENSIONS'
! include 'COMMON.CONTROL'
! include 'COMMON.IOUNITS'
! peptide-group centers and side chains and its gradient in virtual-bond and
! side-chain vectors.
!
-! implicit real*8 (a-h,o-z)
+! implicit real(kind=8) (a-h,o-z)
! include 'DIMENSIONS'
! include 'COMMON.GEO'
! include 'COMMON.VAR'
! peptide-group centers and side chains and its gradient in virtual-bond and
! side-chain vectors.
!
-! implicit real*8 (a-h,o-z)
+! implicit real(kind=8) (a-h,o-z)
! include 'DIMENSIONS'
! include 'COMMON.GEO'
! include 'COMMON.VAR'
! energy_p_new-sep_barrier.F
!-----------------------------------------------------------------------------
subroutine sc_grad_scale(scalfac)
-! implicit real*8 (a-h,o-z)
+! implicit real(kind=8) (a-h,o-z)
use calc_data
! include 'DIMENSIONS'
! include 'COMMON.CHAIN'
!
! Compute the long-range slow-varying contributions to the energy
!
-! implicit real*8 (a-h,o-z)
+! implicit real(kind=8) (a-h,o-z)
! include 'DIMENSIONS'
use MD_data, only: totT,usampl,eq_time
#ifndef ISNAN
!
! Compute the short-range fast-varying contributions to the energy
!
-! implicit real*8 (a-h,o-z)
+! implicit real(kind=8) (a-h,o-z)
! include 'DIMENSIONS'
#ifndef ISNAN
external proc_proc
subroutine gradient(n,x,nf,g,uiparm,urparm,ufparm)
use io_base, only:intout,briefout
-! implicit real*8 (a-h,o-z)
+! implicit real(kind=8) (a-h,o-z)
! include 'DIMENSIONS'
! include 'COMMON.CHAIN'
! include 'COMMON.DERIV'
subroutine func(n,x,nf,f,uiparm,urparm,ufparm) !from minimize_p.F
use comm_chu
-! implicit real*8 (a-h,o-z)
+! implicit real(kind=8) (a-h,o-z)
! include 'DIMENSIONS'
! include 'COMMON.DERIV'
! include 'COMMON.IOUNITS'
end subroutine func
!-----------------------------------------------------------------------------
subroutine cartgrad
-! implicit real*8 (a-h,o-z)
+! implicit real(kind=8) (a-h,o-z)
! include 'DIMENSIONS'
use energy_data
use MD_data, only: totT,usampl,eq_time
#endif
!#define DEBUG
!el write (iout,*) "After sum_gradient"
-!#ifdef DEBUG
-! write (iout,*) "After sum_gradient"
-! do i=1,nres-1
-! write (iout,*) i," gradc ",(gradc(j,i,icg),j=1,3)
-! write (iout,*) i," gradx ",(gradx(j,i,icg),j=1,3)
-! enddo
-!#endif
+#ifdef DEBUG
+ write (iout,*) "After sum_gradient"
+ do i=1,nres-1
+ write (iout,*) i," gradc ",(gradc(j,i,icg),j=1,3)
+ write (iout,*) i," gradx ",(gradx(j,i,icg),j=1,3)
+ enddo
+#endif
!#undef DEBUG
! If performing constraint dynamics, add the gradients of the constraint energy
if(usampl.and.totT.gt.eq_time) then
end subroutine cartgrad
!-----------------------------------------------------------------------------
subroutine zerograd
- ! implicit real*8 (a-h,o-z)
+ ! implicit real(kind=8) (a-h,o-z)
! include 'DIMENSIONS'
! include 'COMMON.DERIV'
! include 'COMMON.CHAIN'
gvdwc_peppho(j,i)=0.0d0
gradnuclcatx(j,i)=0.0d0
gradnuclcat(j,i)=0.0d0
+ gradlipbond(j,i)=0.0d0
+ gradlipang(j,i)=0.0d0
+ gradliplj(j,i)=0.0d0
+ gradlipelec(j,i)=0.0d0
+ gradcattranc(j,i)=0.0d0
+ gradcattranx(j,i)=0.0d0
+ gradcatangx(j,i)=0.0d0
+ gradcatangc(j,i)=0.0d0
enddo
enddo
do i=0,nres
! intcartderiv.F
!-----------------------------------------------------------------------------
subroutine intcartderiv
- ! implicit real*8 (a-h,o-z)
+ ! implicit real(kind=8) (a-h,o-z)
! include 'DIMENSIONS'
#ifdef MPI
include 'mpif.h'
#else
do i=3,nres
#endif
- if ((itype(i-1,1).ne.10).and.(itype(i-1,1).ne.ntyp1).and.molnum(i).ne.5) then
+ if ((itype(i-1,1).ne.10).and.(itype(i-1,1).ne.ntyp1).and.molnum(i).ge.4) then
cost1=dcos(omicron(1,i))
sint1=sqrt(1-cost1*cost1)
cost2=dcos(omicron(2,i))
end subroutine intcartderiv
!-----------------------------------------------------------------------------
subroutine checkintcartgrad
- ! implicit real*8 (a-h,o-z)
+ ! implicit real(kind=8) (a-h,o-z)
! include 'DIMENSIONS'
#ifdef MPI
include 'mpif.h'
! q_measure.F
!-----------------------------------------------------------------------------
real(kind=8) function qwolynes(seg1,seg2,flag,seg3,seg4)
-! implicit real*8 (a-h,o-z)
+! implicit real(kind=8) (a-h,o-z)
! include 'DIMENSIONS'
! include 'COMMON.IOUNITS'
! include 'COMMON.CHAIN'
end function qwolynes
!-----------------------------------------------------------------------------
subroutine qwolynes_prim(seg1,seg2,flag,seg3,seg4)
-! implicit real*8 (a-h,o-z)
+! implicit real(kind=8) (a-h,o-z)
! include 'DIMENSIONS'
! include 'COMMON.IOUNITS'
! include 'COMMON.CHAIN'
end subroutine qwolynes_prim
!-----------------------------------------------------------------------------
subroutine qwol_num(seg1,seg2,flag,seg3,seg4)
-! implicit real*8 (a-h,o-z)
+! implicit real(kind=8) (a-h,o-z)
! include 'DIMENSIONS'
! include 'COMMON.IOUNITS'
! include 'COMMON.CHAIN'
!-----------------------------------------------------------------------------
subroutine EconstrQ
! MD with umbrella_sampling using Wolyne's distance measure as a constraint
-! implicit real*8 (a-h,o-z)
+! implicit real(kind=8) (a-h,o-z)
! include 'DIMENSIONS'
! include 'COMMON.CONTROL'
! include 'COMMON.VAR'
!-----------------------------------------------------------------------------
subroutine dEconstrQ_num
! Calculating numerical dUconst/ddc and dUconst/ddx
-! implicit real*8 (a-h,o-z)
+! implicit real(kind=8) (a-h,o-z)
! include 'DIMENSIONS'
! include 'COMMON.CONTROL'
! include 'COMMON.VAR'
allocate(gradcatcat(3,-1:nres))
allocate(gradnuclcat(3,-1:nres))
allocate(gradnuclcatx(3,-1:nres))
+ allocate(gradlipbond(3,-1:nres))
+ allocate(gradlipang(3,-1:nres))
+ allocate(gradliplj(3,-1:nres))
+ allocate(gradlipelec(3,-1:nres))
+ allocate(gradcattranc(3,-1:nres))
+ allocate(gradcattranx(3,-1:nres))
+ allocate(gradcatangx(3,-1:nres))
+ allocate(gradcatangc(3,-1:nres))
!(3,maxres)
allocate(grad_shield_side(3,maxcontsshi,-1:nres))
allocate(grad_shield_loc(3,maxcontsshi,-1:nres))
allocate(newcontlistppj(300*nres))
allocate(newcontlistscpj(350*nres))
allocate(newcontlistj(300*nres))
+ allocate(newcontlistcatsctrani(300*nres))
+ allocate(newcontlistcatsctranj(300*nres))
+ allocate(newcontlistcatptrani(300*nres))
+ allocate(newcontlistcatptranj(300*nres))
+ allocate(newcontlistcatscnormi(300*nres))
+ allocate(newcontlistcatscnormj(300*nres))
+ allocate(newcontlistcatpnormi(300*nres))
+ allocate(newcontlistcatpnormj(300*nres))
+
+ allocate(newcontlistcatscangi(300*nres))
+ allocate(newcontlistcatscangj(300*nres))
+ allocate(newcontlistcatscangfi(300*nres))
+ allocate(newcontlistcatscangfj(300*nres))
+ allocate(newcontlistcatscangfk(300*nres))
+ allocate(newcontlistcatscangti(300*nres))
+ allocate(newcontlistcatscangtj(300*nres))
+ allocate(newcontlistcatscangtk(300*nres))
+ allocate(newcontlistcatscangtl(300*nres))
+
return
end subroutine alloc_ener_arrays
write (iout,*) "ibondp_start,ibondp_end",&
ibondp_nucl_start,ibondp_nucl_end
do i=ibondp_nucl_start,ibondp_nucl_end
- if (itype(i-1,2).eq.ntyp1_molec(2) .or. &
- itype(i,2).eq.ntyp1_molec(2)) cycle
+
+ if (itype(i-1,2).eq.ntyp1_molec(2)&
+ .and.itype(i,2).eq.ntyp1_molec(2)) cycle
+ if (itype(i-1,2).eq.ntyp1_molec(2)&
+ .or. itype(i,2).eq.ntyp1_molec(2)) then
+!C estr1=estr1+gnmr1(vbld(i),-1.0d0,distchainmax)
+!C do j=1,3
+!C gradb(j,i-1)=gnmr1prim(vbld(i),-1.0d0,distchainmax) &
+!C *dc(j,i-1)/vbld(i)
+!C enddo
+!C if (energy_dec) write(iout,*) &
+!C "estr1",i,gnmr1(vbld(i),-1.0d0,distchainmax)
+ diff = vbld(i)-vbldpDUM
+ else
+ diff = vbld(i)-vbldp0_nucl
+ endif
! estr1=estr1+gnmr1(vbld(i),-1.0d0,distchainmax)
! do j=1,3
! gradb(j,i-1)=gnmr1prim(vbld(i),-1.0d0,distchainmax)
! & "estr1",i,vbld(i),distchainmax,
! & gnmr1(vbld(i),-1.0d0,distchainmax)
- diff = vbld(i)-vbldp0_nucl
if(energy_dec)write(iout,*) "estr_nucl_bb" , i,vbld(i),&
vbldp0_nucl,diff,AKP_nucl*diff*diff
estr_nucl=estr_nucl+diff*diff
end subroutine ebend_nucl
!----------------------------------------------------
subroutine etor_nucl(etors_nucl)
-! implicit real*8 (a-h,o-z)
+! implicit real(kind=8) (a-h,o-z)
! include 'DIMENSIONS'
! include 'COMMON.VAR'
! include 'COMMON.GEO'
esbloc = esbloc + sumene
sumene2= enesc_nucl(x,xx,yy,0.0d0,cost2tab(i+1),sint2tab(i+1))
! print *,"enecomp",sumene,sumene2
-! if (energy_dec) write(iout,*) "i",i," esbloc",sumene,esbloc,xx,yy,zz
+ if (energy_dec) write(iout,*) "i",i," esbloc",sumene,esbloc,xx,yy,zz
! if (energy_dec) write(iout,*) "x",(x(k),k=1,9)
#ifdef DEBUG
write (2,*) "x",(x(k),k=1,9)
end subroutine multibody_hb_nucl
!-----------------------------------------------------------
real(kind=8) function ehbcorr_nucl(i,j,k,l,jj,kk,coeffp,coeffm)
-! implicit real*8 (a-h,o-z)
+! implicit real(kind=8) (a-h,o-z)
! include 'DIMENSIONS'
! include 'COMMON.IOUNITS'
! include 'COMMON.DERIV'
!-------------------------------------------------------------------------
real(kind=8) function ehbcorr3_nucl(i,j,k,l,jj,kk,coeffp,coeffm)
-! implicit real*8 (a-h,o-z)
+! implicit real(kind=8) (a-h,o-z)
! include 'DIMENSIONS'
! include 'COMMON.IOUNITS'
! include 'COMMON.DERIV'
gg,r
ecationcation=0.0d0
- if (nres_molec(5).eq.0) return
+ if (nres_molec(5).le.1) return
rcat0=3.472
epscalc=0.05
r06 = rcat0**6
gradcatcat(k,i)=gradcatcat(k,i)-gg(k)
gradcatcat(k,j)=gradcatcat(k,j)+gg(k)
enddo
- if (energy_dec) write (iout,*) i,j,Evan1cat,Evan2cat,Eeleccat,&
+ if (energy_dec) write (iout,*) "ecatcat",i,j,Evan1cat,Evan2cat,Eeleccat,&
r012,rcal**6,ichargecat(itypi)*ichargecat(itypj)
! write(iout,*) "ecatcat",i,j, ecationcation,xj,yj,zj
ecationcation=ecationcation+Evan1cat+Evan2cat+Eeleccat
do i=1,4
itmp=itmp+nres_molec(i)
enddo
- do i=iatsc_s_nucl,iatsc_e_nucl
+! print *,nres_molec(2),"nres2"
+ do i=ibond_nucl_start,ibond_nucl_end
+! do i=iatsc_s_nucl,iatsc_e_nucl
if ((itype(i,2).eq.ntyp1_molec(2))) cycle ! leave dummy atoms
xi=(c(1,i+nres))
yi=(c(2,i+nres))
yj=c(2,j)
zj=c(3,j)
call to_box(xj,yj,zj)
+! print *,i,j,itmp
! write(iout,*) "xi,yi,zi,xj,yj,zj", xi,yi,zi,xj,yj,zj
! call lipid_layer(xj,yj,zj,sslipj,ssgradlipj)
! aa=aa_lip(itypi,itypj)*(sslipi+sslipj)/2.0d0 &
!-----------------------------------------------------------------------------
subroutine eprot_sc_base(escbase)
use calc_data
-! implicit real*8 (a-h,o-z)
+! implicit real(kind=8) (a-h,o-z)
! include 'DIMENSIONS'
! include 'COMMON.GEO'
! include 'COMMON.VAR'
! BetaT = 1.0d0 / (298.0d0 * Rb)
! Gay-berne var's
sig0ij = sigma_scbase( itypi,itypj )
+ if (sig0ij.lt.0.2) print *,"KURWA",sig0ij,itypi,itypj
chi1 = chi_scbase( itypi, itypj,1 )
chi2 = chi_scbase( itypi, itypj,2 )
! chi1=0.0d0
pom = 1.0d0 - chis1 * chis2 * sqom12
Lambf = (1.0d0 - (fac / pom))
Lambf = dsqrt(Lambf)
- sparrow = 1.0d0 / dsqrt(sig1**2.0d0 + sig2**2.0d0)
-! write (*,*) "sparrow = ", sparrow
+ sparrow=dsqrt(sig1**2.0d0 + sig2**2.0d0)
+ if (b1.eq.0.0d0) sparrow=1.0d0
+ sparrow = 1.0d0 / sparrow
+! write (*,*) "sparrow = ", sparrow,sig1,sig2,b1
Chif = 1.0d0/rij * sparrow
ChiLambf = Chif * Lambf
eagle = dsqrt(ChiLambf)
endif
! print *,i,j,evdwij,epol,Fcav,ECL
escbase=escbase+evdwij+epol+Fcav+ECL
+ if (energy_dec) write (iout,'(a22,2i5,4f8.3,f16.3)'), &
+ "escbase:evdw,pol,cav,CL",i,j,evdwij,epol,Fcav,ECL,escbase
+ if (energy_dec) write (iout,*) "evdwij,", evdwij, 1.0/rij, sig, sig0ij
call sc_grad_scbase
enddo
enddo
gvdwc_scbase(k,i)=gvdwc_scbase(k,i)-gg(k)
gvdwc_scbase(k,j)=gvdwc_scbase(k,j)+gg(k)
END DO
+
RETURN
END SUBROUTINE sc_grad_scbase
END DO
! print *,i,j,evdwij,Fcav,ECL,"vdw,cav,ecl"
epepbase=epepbase+evdwij+Fcav+ECL
+ if (energy_dec) write (iout,'(a22,2i5,4f8.3,f16.3)'), &
+ "epepbase:evdw,pol,cav,CL",i,j,evdwij,epol,Fcav,ECL,epepbase
call sc_grad_pepbase
enddo
enddo
END SUBROUTINE sc_grad_pepbase
subroutine eprot_sc_phosphate(escpho)
use calc_data
-! implicit real*8 (a-h,o-z)
+! implicit real(kind=8) (a-h,o-z)
! include 'DIMENSIONS'
! include 'COMMON.GEO'
! include 'COMMON.VAR'
END SUBROUTINE sc_grad_scpho
subroutine eprot_pep_phosphate(epeppho)
use calc_data
-! implicit real*8 (a-h,o-z)
+! implicit real(kind=8) (a-h,o-z)
! include 'DIMENSIONS'
! include 'COMMON.GEO'
! include 'COMMON.VAR'
gvdwc_peppho(k,i+1)= gvdwc_peppho(k,i+1) - 0.5*( gg(k)) &
+ (eom1*(erij(k)-om1*dc_norm(k,i)))*dsci_inv*2.0
enddo
+ if (energy_dec) write (iout,'(a22,2i5,4f8.3,f16.3)'), &
+ "epeppho:evdw,pol,cav,CL",i,j,evdwij,epol,Fcav,ECL,epeppho
+
epeppho=epeppho+evdwij+Fcav+ECL
! print *,i,j,evdwij,Fcav,ECL,rij_shift
enddo
subroutine emomo(evdw)
use calc_data
use comm_momo
-! implicit real*8 (a-h,o-z)
+! implicit real(kind=8) (a-h,o-z)
! include 'DIMENSIONS'
! include 'COMMON.GEO'
! include 'COMMON.VAR'
ctail(k,1)=c(k,i+nres)-dtail(1,itypi,itypj)*dc_norm(k,nres+i)
ctail(k,2)=c(k,j+nres)-dtail(2,itypi,itypj)*dc_norm(k,nres+j)
END DO
+ call to_box (ctail(1,1),ctail(2,1),ctail(3,1))
+ call to_box (ctail(1,2),ctail(2,2),ctail(3,2))
+
!c! tail distances will be themselves usefull elswhere
!c1 (in Gcav, for example)
- Rtail_distance(1) = ctail( 1, 2 ) - ctail( 1,1 )
- Rtail_distance(2) = ctail( 2, 2 ) - ctail( 2,1 )
- Rtail_distance(3) = ctail( 3, 2 ) - ctail( 3,1 )
+ Rtail_distance(1)=boxshift(ctail( 1, 2 ) - ctail( 1,1 ),boxxsize)
+ Rtail_distance(2)=boxshift(ctail( 2, 2 ) - ctail( 2,1 ),boxysize)
+ Rtail_distance(3)=boxshift(ctail( 3, 2 ) - ctail( 3,1 ),boxzsize)
Rtail = dsqrt( &
(Rtail_distance(1)*Rtail_distance(1)) &
+ (Rtail_distance(2)*Rtail_distance(2)) &
! see unres publications for very informative images
chead(k,1) = c(k, i+nres) + d1 * dc_norm(k, i+nres)
chead(k,2) = c(k, j+nres) + d2 * dc_norm(k, j+nres)
-! distance
+! distance
+ enddo
+ if (energy_dec) write(iout,*) "before",chead(1,1),chead(2,1),chead(3,1)
+ if (energy_dec) write(iout,*) "before",chead(1,2),chead(2,2),chead(3,2)
+ call to_box (chead(1,1),chead(2,1),chead(3,1))
+ call to_box (chead(1,2),chead(2,2),chead(3,2))
+
+!c! head distances will be themselves usefull elswhere
+!c1 (in Gcav, for example)
+ if (energy_dec) write(iout,*) "after",chead(1,1),chead(2,1),chead(3,1)
+ if (energy_dec) write(iout,*) "after",chead(1,2),chead(2,2),chead(3,2)
+
+ Rhead_distance(1)=boxshift(chead( 1, 2 ) - chead( 1,1 ),boxxsize)
+ Rhead_distance(2)=boxshift(chead( 2, 2 ) - chead( 2,1 ),boxysize)
+ Rhead_distance(3)=boxshift(chead( 3, 2 ) - chead( 3,1 ),boxzsize)
+ if (energy_dec) write(iout,*) "after,rdi",(Rhead_distance(k),k=1,3)
! Rsc_distance(k) = dabs(c(k, i+nres) - c(k, j+nres))
! Rsc(k) = Rsc_distance(k) * Rsc_distance(k)
- Rhead_distance(k) = chead(k,2) - chead(k,1)
- END DO
+! Rhead_distance(k) = chead(k,2) - chead(k,1)
+! END DO
! pitagoras (root of sum of squares)
Rhead = dsqrt( &
(Rhead_distance(1)*Rhead_distance(1)) &
jj = istate/ii
d1 = dhead(1,ii,itypi,itypj)
d2 = dhead(2,jj,itypi,itypj)
- DO k = 1,3
- chead(k,1) = c(k, i+nres) + d1 * dc_norm(k, i+nres)
- chead(k,2) = c(k, j+nres) + d2 * dc_norm(k, j+nres)
- Rhead_distance(k) = chead(k,2) - chead(k,1)
- END DO
+ do k=1,3
+ chead(k,1) = c(k, i+nres) + d1 * dc_norm(k, i+nres)
+ chead(k,2) = c(k, j+nres) + d2 * dc_norm(k, j+nres)
+! distance
+ enddo
+ call to_box (chead(1,1),chead(2,1),chead(3,1))
+ call to_box (chead(1,2),chead(2,2),chead(3,2))
+
+!c! head distances will be themselves usefull elswhere
+!c1 (in Gcav, for example)
+
+ Rhead_distance(1)=boxshift(chead( 1, 2 ) - chead( 1,1 ),boxxsize)
+ Rhead_distance(2)=boxshift(chead( 2, 2 ) - chead( 2,1 ),boxysize)
+ Rhead_distance(3)=boxshift(chead( 3, 2 ) - chead( 3,1 ),boxzsize)
+! Rsc_distance(k) = dabs(c(k, i+nres) - c(k, j+nres))
+! Rsc(k) = Rsc_distance(k) * Rsc_distance(k)
+! Rhead_distance(k) = chead(k,2) - chead(k,1)
+! END DO
+! pitagoras (root of sum of squares)
+ Rhead = dsqrt( &
+ (Rhead_distance(1)*Rhead_distance(1)) &
+ + (Rhead_distance(2)*Rhead_distance(2)) &
+ + (Rhead_distance(3)*Rhead_distance(3)))
+
+! DO k = 1,3
+! chead(k,1) = c(k, i+nres) + d1 * dc_norm(k, i+nres)
+! chead(k,2) = c(k, j+nres) + d2 * dc_norm(k, j+nres)
+! Rhead_distance(k) = chead(k,2) - chead(k,1)
+! END DO
!c! pitagoras (root of sum of squares)
- Rhead = dsqrt( &
- (Rhead_distance(1)*Rhead_distance(1)) &
- + (Rhead_distance(2)*Rhead_distance(2)) &
- + (Rhead_distance(3)*Rhead_distance(3)))
+! Rhead = dsqrt( &
+! (Rhead_distance(1)*Rhead_distance(1)) &
+! + (Rhead_distance(2)*Rhead_distance(2)) &
+! + (Rhead_distance(3)*Rhead_distance(3)))
END IF
Rhead_sq = Rhead * Rhead
gradtschebyshev=aux
return
end function gradtschebyshev
+!!!!!!!!!--------------------------------------------------------------
+ subroutine lipid_bond(elipbond)
+ real(kind=8) :: elipbond,fac,dist_sub,sumdist
+ real(kind=8), dimension(3):: dist
+ integer(kind=8) :: i,j,k,ibra,ityp,jtyp,ityp1
+ elipbond=0.0d0
+! print *,"before",ilipbond_start,ilipbond_end
+ do i=ilipbond_start,ilipbond_end
+! print *,i,i+1,"i,i+1"
+ ityp=itype(i,4)
+ ityp1=itype(i+1,4)
+! print *,ityp,ityp1,"itype"
+ j=i+1
+ if (ityp.eq.12) ibra=i
+ if ((ityp.eq.ntyp1_molec(4)).or.(ityp1.ge.ntyp1_molec(4)-1)) cycle
+ if (ityp.eq.(ntyp1_molec(4)-1)) then
+ !cofniecie do ostatnie GL1
+! i=ibra
+ j=ibra
+ else
+ j=i
+ endif
+ jtyp=itype(j,4)
+ do k=1,3
+ dist(k)=c(k,j)-c(k,i+1)
+ enddo
+ sumdist=0.0d0
+ do k=1,3
+ sumdist=sumdist+dist(k)**2
+ enddo
+ dist_sub=sqrt(sumdist)
+! print *,"before",i,j,ityp1,ityp,jtyp
+ elipbond=elipbond+kbondlip*((dist_sub-lip_bond(jtyp,ityp1))**2)
+ fac=kbondlip*(dist_sub-lip_bond(jtyp,ityp1))
+ do k=1,3
+ gradlipbond(k,i+1)= gradlipbond(k,i+1)-fac*dist(k)/dist_sub
+ gradlipbond(k,j)=gradlipbond(k,j)+fac*dist(k)/dist_sub
+ enddo
+ if (energy_dec) write(iout,*) "lipbond",j,i+1,dist_sub,lip_bond(jtyp,ityp1),kbondlip,fac
+ enddo
+ elipbond=elipbond*0.5d0
+ return
+ end subroutine lipid_bond
+!---------------------------------------------------------------------------------------
+ subroutine lipid_angle(elipang)
+ real(kind=8) :: elipang,alfa,xa(3),xb(3),alfaact,alfa0,force,fac,&
+ scalara,vnorm,wnorm,sss,sss_grad,eangle
+ integer :: i,j,k,l,m,ibra,ityp1,itypm1,itypp1
+ elipang=0.0d0
+! print *,"ilipang_start,ilipang_end",ilipang_start,ilipang_end
+ do i=ilipang_start,ilipang_end
+! do i=4,4
+
+! the loop is centered on the central residue
+ itypm1=itype(i-1,4)
+ ityp1=itype(i,4)
+ itypp1=itype(i+1,4)
+! print *,i,i,j,"processor",fg_rank
+ j=i-1
+ k=i
+ l=i+1
+ if (ityp1.eq.12) ibra=i
+ if ((itypm1.eq.ntyp1_molec(4)).or.(ityp1.eq.ntyp1_molec(4))&
+ .or.(itypp1.eq.ntyp1_molec(4))) cycle !cycle if any of the angles is dummy
+ if ((itypm1.eq.ntyp1_molec(4)-1).or.(itypp1.eq.ntyp1_molec(4)-1)) cycle
+ ! branching is only to one angle
+ if (ityp1.eq.ntyp1_molec(4)-1) then
+ k=ibra
+ j=ibra-1
+ endif
+ itypm1=itype(j,4)
+ ityp1=itype(k,4)
+ do m=1,3
+ xa(m)=c(m,j)-c(m,k)
+ xb(m)=c(m,l)-c(m,k)
+! xb(m)=1.0d0
+ enddo
+ vnorm=dsqrt(xa(1)*xa(1)+xa(2)*xa(2)+xa(3)*xa(3))
+ wnorm=dsqrt(xb(1)*xb(1)+xb(2)*xb(2)+xb(3)*xb(3))
+ scalara=(xa(1)*xb(1)+xa(2)*xb(2)+xa(3)*xb(3))/(vnorm*wnorm)
+! if (((scalar*scalar).gt.0.99999999d0).and.(alfa0.eq.180.0d0)) cycle
+
+ alfaact=scalara
+! sss=sscale_martini_angle(alfaact)
+! sss_grad=sscale_grad_martini_angle(alfaact)
+! print *,sss_grad,"sss_grad",sss
+! if (sss.le.0.0) cycle
+! if (sss_grad.ne.0.0) print *,sss_grad,"sss_grad"
+ force=lip_angle_force(itypm1,ityp1,itypp1)
+ alfa0=lip_angle_angle(itypm1,ityp1,itypp1)
+ eangle=force*(alfaact-dcos(alfa0))*(alfaact-dcos(alfa0))*0.5d0
+ elipang=elipang+eangle!*(1001.0d0-1000.0d0*sss)
+ fac=force*(alfaact-dcos(alfa0))!*(1001.0d0-1000.0d0*sss)-sss_grad*eangle*1000.0d0
+ do m=1,3
+ gradlipang(m,j)=gradlipang(m,j)+(fac &!/dsqrt(1.0d0-scalar*scalar)&
+ *(xb(m)-scalara*wnorm*xa(m)/vnorm)&
+ /(vnorm*wnorm))!-sss_grad*eangle*xa(m)/vnorm
+
+ gradlipang(m,l)=gradlipang(m,l)+(fac & !/dsqrt(1.0d0-scalar*scalar)&
+ *(xa(m)-scalara*vnorm*xb(m)/wnorm)&
+ /(vnorm*wnorm))!+sss_grad*eangle*xb(m)/wnorm
+
+ gradlipang(m,k)=gradlipang(m,k)-(fac)& !/dsqrt(1.0d0-scalar*scalar)&
+ *(xb(m)-scalara*wnorm*xa(m)/vnorm)&
+ /((vnorm*wnorm))-(fac & !/dsqrt(1.0d0-scalar*scalar)&
+ *(xa(m)-scalara*vnorm*xb(m)/wnorm)&
+ /(vnorm*wnorm))!-sss_grad*eangle*xa(m)/vnorm&
+ !-sss_grad*eangle*xb(m)/wnorm
+
+! *(xb(m)*vnorm*wnorm)&
+
+!-xa(m)*xa(m)*xb(m)*wnorm/vnorm)&
+ enddo
+ if (energy_dec) write(iout,*) "elipang",j,k,l,force,alfa0,alfaact,elipang
+ enddo
+ return
+ end subroutine lipid_angle
+!--------------------------------------------------------------------
+ subroutine lipid_lj(eliplj)
+ real(kind=8) :: eliplj,fac,sumdist,dist_sub,LJ1,LJ2,LJ,&
+ xj,yj,zj,xi,yi,zi,sss,sss_grad
+ real(kind=8), dimension(3):: dist
+ integer :: i,j,k,inum,ityp,jtyp
+ do inum=iliplj_start,iliplj_end
+ i=mlipljlisti(inum)
+ j=mlipljlistj(inum)
+! print *,inum,i,j,"processor",fg_rank
+ ityp=itype(i,4)
+ jtyp=itype(j,4)
+ xi=c(1,i)
+ yi=c(2,i)
+ zi=c(3,i)
+ call to_box(xi,yi,zi)
+ xj=c(1,j)
+ yj=c(2,j)
+ zj=c(3,j)
+ call to_box(xj,yj,zj)
+ xj=boxshift(xj-xi,boxxsize)
+ yj=boxshift(yj-yi,boxysize)
+ zj=boxshift(zj-zi,boxzsize)
+ dist(1)=xj
+ dist(2)=yj
+ dist(3)=zj
+ ! do k=1,3
+ ! dist(k)=c(k,j)-c(k,i)
+ ! enddo
+ sumdist=0.0d0
+ do k=1,3
+ sumdist=sumdist+dist(k)**2
+ enddo
+
+ dist_sub=sqrt(sumdist)
+ sss=sscale_martini(dist_sub)
+ if (energy_dec) write(iout,*) "LJ LIP bef",i,j,ityp,jtyp,dist_sub
+ if (sss.le.0.0) cycle
+ sss_grad=sscale_grad_martini(dist_sub)
+ LJ1 = (lip_sig(ityp,jtyp)/dist_sub)**6
+ LJ2 = LJ1**2
+ LJ = LJ2 - LJ1
+ LJ = 4.0d0*lip_eps(ityp,jtyp)*LJ
+ eliplj = eliplj + LJ*sss
+ fac=4.0d0*lip_eps(ityp,jtyp)*(-6.0d0*LJ1/dist_sub+12.0d0*LJ2/dist_sub)
+ do k=1,3
+ gradliplj(k,i)=gradliplj(k,i)+fac*dist(k)/dist_sub*sss-sss_grad*LJ*dist(k)/dist_sub
+ gradliplj(k,j)=gradliplj(k,j)-fac*dist(k)/dist_sub*sss+sss_grad*LJ*dist(k)/dist_sub
+ enddo
+ if (energy_dec) write(iout,*) "LJ LIP",i,j,ityp,jtyp,LJ,dist_sub
+ enddo
+ return
+ end subroutine lipid_lj
+!--------------------------------------------------------------------------------------
+ subroutine lipid_elec(elipelec)
+ real(kind=8) :: elipelec,fac,sumdist,dist_sub,xj,yj,zj,xi,yi,zi,EQ,&
+ sss,sss_grad
+ real(kind=8), dimension(3):: dist
+ integer :: i,j,k,inum,ityp,jtyp
+ elipelec=0.0d0
+! print *,"processor",fg_rank,ilip_elec_start,ilipelec_end
+ do inum=ilip_elec_start,ilipelec_end
+ i=mlipeleclisti(inum)
+ j=mlipeleclistj(inum)
+! print *,inum,i,j,"processor",fg_rank
+ ityp=itype(i,4)
+ jtyp=itype(j,4)
+ xi=c(1,i)
+ yi=c(2,i)
+ zi=c(3,i)
+ call to_box(xi,yi,zi)
+ xj=c(1,j)
+ yj=c(2,j)
+ zj=c(3,j)
+ call to_box(xj,yj,zj)
+ xj=boxshift(xj-xi,boxxsize)
+ yj=boxshift(yj-yi,boxysize)
+ zj=boxshift(zj-zi,boxzsize)
+ dist(1)=xj
+ dist(2)=yj
+ dist(3)=zj
+! do k=1,3
+! dist(k)=c(k,j)-c(k,i)
+! enddo
+ sumdist=0.0d0
+ do k=1,3
+ sumdist=sumdist+dist(k)**2
+ enddo
+ dist_sub=sqrt(sumdist)
+ sss=sscale_martini(dist_sub)
+! print *,sss,dist_sub
+ if (energy_dec) write(iout,*) "EQ LIP",sss,dist_sub,i,j
+ if (sss.le.0.0) cycle
+ sss_grad=sscale_grad_martini(dist_sub)
+! print *,"sss",sss,sss_grad
+ EQ=k_coulomb_lip*(ichargelipid(ityp)*ichargelipid(jtyp)/dist_sub)
+ elipelec=elipelec+EQ*sss
+ fac=k_coulomb_lip*(ichargelipid(ityp)*ichargelipid(jtyp)/sumdist)*sss
+ do k=1,3
+ gradlipelec(k,i)=gradlipelec(k,i)+fac*dist(k)/dist_sub&
+ -sss_grad*EQ*dist(k)/dist_sub
+ gradlipelec(k,j)=gradlipelec(k,j)-fac*dist(k)/dist_sub&
+ +sss_grad*EQ*dist(k)/dist_sub
+ enddo
+ if (energy_dec) write(iout,*) "EQ LIP",i,j,ityp,jtyp,EQ,dist_sub,elipelec
+ enddo
+ return
+ end subroutine lipid_elec
+!-------------------------------------------------------------------------
subroutine make_SCSC_inter_list
include 'mpif.h'
- real*8 :: xi,yi,zi,xj,yj,zj,xj_safe,yj_safe,zj_safe,xj_temp,yj_temp,zj_temp
- real*8 :: dist_init, dist_temp,r_buff_list
+ real(kind=8) :: xi,yi,zi,xj,yj,zj,xj_safe,yj_safe,zj_safe,xj_temp,yj_temp,zj_temp
+ real(kind=8) :: dist_init, dist_temp,r_buff_list
integer:: contlisti(250*nres),contlistj(250*nres)
! integer :: newcontlisti(200*nres),newcontlistj(200*nres)
integer i,j,itypi,itypj,subchap,xshift,yshift,zshift,iint,ilist_sc,g_ilist_sc
use MD_data, only: itime_mat
include 'mpif.h'
- real*8 :: xi,yi,zi,xj,yj,zj,xj_safe,yj_safe,zj_safe,xj_temp,yj_temp,zj_temp
- real*8 :: dist_init, dist_temp,r_buff_list
+ real(kind=8) :: xi,yi,zi,xj,yj,zj,xj_safe,yj_safe,zj_safe,xj_temp,yj_temp,zj_temp
+ real(kind=8) :: dist_init, dist_temp,r_buff_list
integer:: contlistscpi(350*nres),contlistscpj(350*nres)
! integer :: newcontlistscpi(200*nres),newcontlistscpj(200*nres)
integer i,j,itypi,itypj,subchap,xshift,yshift,zshift,iint,ilist_scp,g_ilist_scp
subroutine make_pp_inter_list
include 'mpif.h'
- real*8 :: xi,yi,zi,xj,yj,zj,xj_safe,yj_safe,zj_safe,xj_temp,yj_temp,zj_temp
- real*8 :: xmedj,ymedj,zmedj,sslipi,ssgradlipi,faclipij2,sslipj,ssgradlipj
- real*8 :: dist_init, dist_temp,r_buff_list,dxi,dyi,dzi,xmedi,ymedi,zmedi
- real*8 :: dx_normi,dy_normi,dz_normi,dxj,dyj,dzj,dx_normj,dy_normj,dz_normj
+ real(kind=8) :: xi,yi,zi,xj,yj,zj,xj_safe,yj_safe,zj_safe,xj_temp,yj_temp,zj_temp
+ real(kind=8) :: xmedj,ymedj,zmedj,sslipi,ssgradlipi,faclipij2,sslipj,ssgradlipj
+ real(kind=8) :: dist_init, dist_temp,r_buff_list,dxi,dyi,dzi,xmedi,ymedi,zmedi
+ real(kind=8) :: dx_normi,dy_normi,dz_normi,dxj,dyj,dzj,dx_normj,dy_normj,dz_normj
integer:: contlistppi(250*nres),contlistppj(250*nres)
! integer :: newcontlistppi(200*nres),newcontlistppj(200*nres)
integer i,j,itypi,itypj,subchap,xshift,yshift,zshift,iint,ilist_pp,g_ilist_pp
#endif
return
end subroutine make_pp_inter_list
+!---------------------------------------------------------------------------
+ subroutine make_cat_pep_list
+ include 'mpif.h'
+ real(kind=8) :: xi,yi,zi,xj,yj,zj,xj_safe,yj_safe,zj_safe,xj_temp,yj_temp,zj_temp
+ real(kind=8) :: xmedj,ymedj,zmedj,sslipi,ssgradlipi,faclipij2,sslipj,ssgradlipj
+ real(kind=8) :: dist_init, dist_temp,r_buff_list,dxi,dyi,dzi,xmedi,ymedi,zmedi
+ real(kind=8) :: dx_normi,dy_normi,dz_normi,dxj,dyj,dzj,dx_normj,dy_normj,dz_normj
+ real(kind=8) :: xja,yja,zja
+ integer:: contlistcatpnormi(250*nres),contlistcatpnormj(250*nres)
+ integer:: contlistcatscnormi(250*nres),contlistcatscnormj(250*nres)
+ integer:: contlistcatptrani(250*nres),contlistcatptranj(250*nres)
+ integer:: contlistcatsctrani(250*nres),contlistcatsctranj(250*nres)
+ integer:: contlistcatscangi(250*nres),contlistcatscangj(250*nres)
+ integer:: contlistcatscangfi(250*nres),contlistcatscangfj(250*nres),&
+ contlistcatscangfk(250*nres)
+ integer:: contlistcatscangti(250*nres),contlistcatscangtj(250*nres)
+ integer:: contlistcatscangtk(250*nres),contlistcatscangtl(250*nres)
-!-----------------------------------------------------------------------------
- double precision function boxshift(x,boxsize)
- implicit none
- double precision x,boxsize
- double precision xtemp
- xtemp=dmod(x,boxsize)
- if (dabs(xtemp-boxsize).lt.dabs(xtemp)) then
- boxshift=xtemp-boxsize
- else if (dabs(xtemp+boxsize).lt.dabs(xtemp)) then
- boxshift=xtemp+boxsize
- else
- boxshift=xtemp
- endif
- return
- end function boxshift
-!-----------------------------------------------------------------------------
- subroutine to_box(xi,yi,zi)
- implicit none
-! include 'DIMENSIONS'
-! include 'COMMON.CHAIN'
- double precision xi,yi,zi
- xi=dmod(xi,boxxsize)
- if (xi.lt.0.0d0) xi=xi+boxxsize
- yi=dmod(yi,boxysize)
- if (yi.lt.0.0d0) yi=yi+boxysize
- zi=dmod(zi,boxzsize)
- if (zi.lt.0.0d0) zi=zi+boxzsize
- return
- end subroutine to_box
-!--------------------------------------------------------------------------
- subroutine lipid_layer(xi,yi,zi,sslipi,ssgradlipi)
- implicit none
-! include 'DIMENSIONS'
-! include 'COMMON.IOUNITS'
-! include 'COMMON.CHAIN'
- double precision xi,yi,zi,sslipi,ssgradlipi
- double precision fracinbuf
-! double precision sscalelip,sscagradlip
-#ifdef DEBUG
- write (iout,*) "bordlipbot",bordlipbot," bordliptop",bordliptop
- write (iout,*) "buflipbot",buflipbot," lipbufthick",lipbufthick
- write (iout,*) "xi yi zi",xi,yi,zi
-#endif
- if ((zi.gt.bordlipbot).and.(zi.lt.bordliptop)) then
-! the energy transfer exist
- if (zi.lt.buflipbot) then
-! what fraction I am in
- fracinbuf=1.0d0-((zi-bordlipbot)/lipbufthick)
-! lipbufthick is thickenes of lipid buffore
- sslipi=sscalelip(fracinbuf)
- ssgradlipi=-sscagradlip(fracinbuf)/lipbufthick
- elseif (zi.gt.bufliptop) then
- fracinbuf=1.0d0-((bordliptop-zi)/lipbufthick)
- sslipi=sscalelip(fracinbuf)
- ssgradlipi=sscagradlip(fracinbuf)/lipbufthick
- else
- sslipi=1.0d0
- ssgradlipi=0.0
- endif
- else
- sslipi=0.0d0
- ssgradlipi=0.0
- endif
-#ifdef DEBUG
- write (iout,*) "sslipi",sslipi," ssgradlipi",ssgradlipi
-#endif
- return
- end subroutine lipid_layer
-!--------------------------------------------------------------------------
+! integer :: newcontlistppi(200*nres),newcontlistppj(200*nres)
+ integer i,j,itypi,itypj,subchap,xshift,yshift,zshift,iint,ilist_catscnorm,&
+ ilist_catsctran,ilist_catpnorm,ilist_catptran,itmp,ilist_catscang,&
+ ilist_catscangf,ilist_catscangt,k
+ integer displ(0:nprocs),i_ilist_catscnorm(0:nprocs),ierr,&
+ i_ilist_catpnorm(0:nprocs),i_ilist_catsctran(0:nprocs),&
+ i_ilist_catptran(0:nprocs),i_ilist_catscang(0:nprocs),&
+ i_ilist_catscangf(0:nprocs),i_ilist_catscangt(0:nprocs)
+! write(iout,*),"START make_pp",iatel_s,iatel_e,r_cut_ele+r_buff_list
+ ilist_catpnorm=0
+ ilist_catscnorm=0
+ ilist_catptran=0
+ ilist_catsctran=0
+ ilist_catscang=0
+
+
+ r_buff_list=6.0
+ itmp=0
+ do i=1,4
+ itmp=itmp+nres_molec(i)
+ enddo
+! go to 17
+! do i=1,nres_molec(1)-1 ! loop over all peptide groups needs parralelization
+ do i=ibond_start,ibond_end
+
+! print *,"I am in EVDW",i
+ itypi=iabs(itype(i,1))
+
+! if (i.ne.47) cycle
+ if ((itypi.eq.ntyp1).or.(itypi.eq.10)) cycle
+! itypi1=iabs(itype(i+1,1))
+ xi=c(1,nres+i)
+ yi=c(2,nres+i)
+ zi=c(3,nres+i)
+ call to_box(xi,yi,zi)
+ dxi=dc_norm(1,nres+i)
+ dyi=dc_norm(2,nres+i)
+ dzi=dc_norm(3,nres+i)
+ xmedi=c(1,i)+0.5d0*dxi
+ ymedi=c(2,i)+0.5d0*dyi
+ zmedi=c(3,i)+0.5d0*dzi
+ call to_box(xmedi,ymedi,zmedi)
+
+! dsci_inv=vbld_inv(i+nres)
+ do j=itmp+1,itmp+nres_molec(5)
+ dxj=dc(1,j)
+ dyj=dc(2,j)
+ dzj=dc(3,j)
+ dx_normj=dc_norm(1,j)
+ dy_normj=dc_norm(2,j)
+ dz_normj=dc_norm(3,j)
+ xj=c(1,j)
+ yj=c(2,j)
+ zj=c(3,j)
+ call to_box(xj,yj,zj)
+! call lipid_layer(xj,yj,zj,sslipj,ssgradlipj)
+! faclipij2=(sslipi+sslipj)/2.0d0*lipscale**2+1.0d0
+ xja=boxshift(xj-xmedi,boxxsize)
+ yja=boxshift(yj-ymedi,boxysize)
+ zja=boxshift(zj-zmedi,boxzsize)
+ dist_init=xja**2+yja**2+zja**2
+ if (sqrt(dist_init).le.(r_cut_ele+r_buff_list)) then
+! Here the list is created
+ if (itype(j,5).le.5) then
+ ilist_catpnorm=ilist_catpnorm+1
+! this can be substituted by cantor and anti-cantor
+ contlistcatpnormi(ilist_catpnorm)=i
+ contlistcatpnormj(ilist_catpnorm)=j
+ else
+ ilist_catptran=ilist_catptran+1
+! this can be substituted by cantor and anti-cantor
+ contlistcatptrani(ilist_catptran)=i
+ contlistcatptranj(ilist_catptran)=j
+ endif
+ endif
+ xja=boxshift(xj-xi,boxxsize)
+ yja=boxshift(yj-yi,boxysize)
+ zja=boxshift(zj-zi,boxzsize)
+ dist_init=xja**2+yja**2+zja**2
+ if (sqrt(dist_init).le.(r_cut_ele+r_buff_list)) then
+! Here the list is created
+ if (itype(j,5).le.5) then
+ ilist_catscnorm=ilist_catscnorm+1
+! this can be substituted by cantor and anti-cantor
+ contlistcatscnormi(ilist_catscnorm)=i
+ contlistcatscnormj(ilist_catscnorm)=j
+ else
+ ilist_catsctran=ilist_catsctran+1
+! this can be substituted by cantor and anti-cantor
+ contlistcatsctrani(ilist_catsctran)=i
+ contlistcatsctranj(ilist_catsctran)=j
+! print *,"KUR**",i,j,itype(i,1)
+ if (((itype(i,1).eq.1).or.(itype(i,1).eq.15).or.&
+ (itype(i,1).eq.16).or.(itype(i,1).eq.17)).and.&
+ ((sqrt(dist_init).le.(r_cut_ang+r_buff_list)))) then
+! print *,"KUR**2",i,j,itype(i,1),ilist_catscang+1
+
+ ilist_catscang=ilist_catscang+1
+ contlistcatscangi(ilist_catscang)=i
+ contlistcatscangj(ilist_catscang)=j
+ endif
+
+ endif
+ endif
+! enddo
+ enddo
+ enddo
+#ifdef DEBUG
+ write (iout,*) "before MPIREDUCE",ilist_catsctran,ilist_catptran,&
+ ilist_catscnorm,ilist_catpnorm,ilist_catscang
+
+ do i=1,ilist_catsctran
+ write (iout,*) i,contlistcatsctrani(i),contlistcatsctranj(i)
+ enddo
+ do i=1,ilist_catptran
+ write (iout,*) i,contlistcatptrani(i),contlistcatsctranj(i)
+ enddo
+ do i=1,ilist_catscnorm
+ write (iout,*) i,contlistcatscnormi(i),contlistcatsctranj(i)
+ enddo
+ do i=1,ilist_catpnorm
+ write (iout,*) i,contlistcatpnormi(i),contlistcatsctranj(i)
+ enddo
+ do i=1,ilist_catscang
+ write (iout,*) i,contlistcatscangi(i),contlistcatscangi(i)
+ enddo
+
+
+#endif
+ if (nfgtasks.gt.1)then
+
+ call MPI_Reduce(ilist_catsctran,g_ilist_catsctran,1,&
+ MPI_INTEGER,MPI_SUM,king,FG_COMM,IERR)
+! write(iout,*) "before bcast",g_ilist_sc
+ call MPI_Gather(ilist_catsctran,1,MPI_INTEGER,&
+ i_ilist_catsctran,1,MPI_INTEGER,king,FG_COMM,IERR)
+ displ(0)=0
+ do i=1,nfgtasks-1,1
+ displ(i)=i_ilist_catsctran(i-1)+displ(i-1)
+ enddo
+! write(iout,*) "before gather",displ(0),displ(1)
+ call MPI_Gatherv(contlistcatsctrani,ilist_catsctran,MPI_INTEGER,&
+ newcontlistcatsctrani,i_ilist_catsctran,displ,MPI_INTEGER,&
+ king,FG_COMM,IERR)
+ call MPI_Gatherv(contlistcatsctranj,ilist_catsctran,MPI_INTEGER,&
+ newcontlistcatsctranj,i_ilist_catsctran,displ,MPI_INTEGER,&
+ king,FG_COMM,IERR)
+ call MPI_Bcast(g_ilist_catsctran,1,MPI_INT,king,FG_COMM,IERR)
+! write(iout,*) "before bcast",g_ilist_sc
+! call MPI_Bcast(g_ilist_sc,1,MPI_INT,king,FG_COMM)
+ call MPI_Bcast(newcontlistcatsctrani,g_ilist_catsctran,MPI_INT,king,FG_COMM,IERR)
+ call MPI_Bcast(newcontlistcatsctranj,g_ilist_catsctran,MPI_INT,king,FG_COMM,IERR)
+
+
+ call MPI_Reduce(ilist_catptran,g_ilist_catptran,1,&
+ MPI_INTEGER,MPI_SUM,king,FG_COMM,IERR)
+! write(iout,*) "before bcast",g_ilist_sc
+ call MPI_Gather(ilist_catptran,1,MPI_INTEGER,&
+ i_ilist_catptran,1,MPI_INTEGER,king,FG_COMM,IERR)
+ displ(0)=0
+ do i=1,nfgtasks-1,1
+ displ(i)=i_ilist_catptran(i-1)+displ(i-1)
+ enddo
+! write(iout,*) "before gather",displ(0),displ(1)
+ call MPI_Gatherv(contlistcatptrani,ilist_catptran,MPI_INTEGER,&
+ newcontlistcatptrani,i_ilist_catptran,displ,MPI_INTEGER,&
+ king,FG_COMM,IERR)
+ call MPI_Gatherv(contlistcatptranj,ilist_catptran,MPI_INTEGER,&
+ newcontlistcatptranj,i_ilist_catptran,displ,MPI_INTEGER,&
+ king,FG_COMM,IERR)
+ call MPI_Bcast(g_ilist_catptran,1,MPI_INT,king,FG_COMM,IERR)
+! write(iout,*) "before bcast",g_ilist_sc
+! call MPI_Bcast(g_ilist_sc,1,MPI_INT,king,FG_COMM)
+ call MPI_Bcast(newcontlistcatptrani,g_ilist_catptran,MPI_INT,king,FG_COMM,IERR)
+ call MPI_Bcast(newcontlistcatptranj,g_ilist_catptran,MPI_INT,king,FG_COMM,IERR)
+
+! call MPI_Bcast(g_ilist_sc,1,MPI_INT,king,FG_COMM)
+
+ call MPI_Reduce(ilist_catscnorm,g_ilist_catscnorm,1,&
+ MPI_INTEGER,MPI_SUM,king,FG_COMM,IERR)
+! write(iout,*) "before bcast",g_ilist_sc
+ call MPI_Gather(ilist_catscnorm,1,MPI_INTEGER,&
+ i_ilist_catscnorm,1,MPI_INTEGER,king,FG_COMM,IERR)
+ displ(0)=0
+ do i=1,nfgtasks-1,1
+ displ(i)=i_ilist_catscnorm(i-1)+displ(i-1)
+ enddo
+! write(iout,*) "before gather",displ(0),displ(1)
+ call MPI_Gatherv(contlistcatscnormi,ilist_catscnorm,MPI_INTEGER,&
+ newcontlistcatscnormi,i_ilist_catscnorm,displ,MPI_INTEGER,&
+ king,FG_COMM,IERR)
+ call MPI_Gatherv(contlistcatscnormj,ilist_catscnorm,MPI_INTEGER,&
+ newcontlistcatscnormj,i_ilist_catscnorm,displ,MPI_INTEGER,&
+ king,FG_COMM,IERR)
+ call MPI_Bcast(g_ilist_catscnorm,1,MPI_INT,king,FG_COMM,IERR)
+! write(iout,*) "before bcast",g_ilist_sc
+! call MPI_Bcast(g_ilist_sc,1,MPI_INT,king,FG_COMM)
+ call MPI_Bcast(newcontlistcatscnormi,g_ilist_catscnorm,MPI_INT,king,FG_COMM,IERR)
+ call MPI_Bcast(newcontlistcatscnormj,g_ilist_catscnorm,MPI_INT,king,FG_COMM,IERR)
+
+
+
+ call MPI_Reduce(ilist_catpnorm,g_ilist_catpnorm,1,&
+ MPI_INTEGER,MPI_SUM,king,FG_COMM,IERR)
+! write(iout,*) "before bcast",g_ilist_sc
+ call MPI_Gather(ilist_catpnorm,1,MPI_INTEGER,&
+ i_ilist_catpnorm,1,MPI_INTEGER,king,FG_COMM,IERR)
+ displ(0)=0
+ do i=1,nfgtasks-1,1
+ displ(i)=i_ilist_catpnorm(i-1)+displ(i-1)
+ enddo
+! write(iout,*) "before gather",displ(0),displ(1)
+ call MPI_Gatherv(contlistcatpnormi,ilist_catpnorm,MPI_INTEGER,&
+ newcontlistcatpnormi,i_ilist_catpnorm,displ,MPI_INTEGER,&
+ king,FG_COMM,IERR)
+ call MPI_Gatherv(contlistcatpnormj,ilist_catpnorm,MPI_INTEGER,&
+ newcontlistcatpnormj,i_ilist_catpnorm,displ,MPI_INTEGER,&
+ king,FG_COMM,IERR)
+ call MPI_Bcast(g_ilist_catpnorm,1,MPI_INT,king,FG_COMM,IERR)
+! write(iout,*) "before bcast",g_ilist_sc
+! call MPI_Bcast(g_ilist_sc,1,MPI_INT,king,FG_COMM)
+ call MPI_Bcast(newcontlistcatpnormi,g_ilist_catpnorm,MPI_INT,king,FG_COMM,IERR)
+ call MPI_Bcast(newcontlistcatpnormj,g_ilist_catpnorm,MPI_INT,king,FG_COMM,IERR)
+
+
+
+ call MPI_Reduce(ilist_catscang,g_ilist_catscang,1,&
+ MPI_INTEGER,MPI_SUM,king,FG_COMM,IERR)
+! write(iout,*) "before bcast",g_ilist_sc
+ call MPI_Gather(ilist_catscang,1,MPI_INTEGER,&
+ i_ilist_catscang,1,MPI_INTEGER,king,FG_COMM,IERR)
+ displ(0)=0
+ do i=1,nfgtasks-1,1
+ displ(i)=i_ilist_catscang(i-1)+displ(i-1)
+ enddo
+! write(iout,*) "before gather",displ(0),displ(1)
+ call MPI_Gatherv(contlistcatscangi,ilist_catscang,MPI_INTEGER,&
+ newcontlistcatscangi,i_ilist_catscang,displ,MPI_INTEGER,&
+ king,FG_COMM,IERR)
+ call MPI_Gatherv(contlistcatscangj,ilist_catscang,MPI_INTEGER,&
+ newcontlistcatscangj,i_ilist_catscang,displ,MPI_INTEGER,&
+ king,FG_COMM,IERR)
+ call MPI_Bcast(g_ilist_catscang,1,MPI_INT,king,FG_COMM,IERR)
+! write(iout,*) "before bcast",g_ilist_sc
+! call MPI_Bcast(g_ilist_sc,1,MPI_INT,king,FG_COMM)
+ call MPI_Bcast(newcontlistcatscangi,g_ilist_catscang,MPI_INT,king,FG_COMM,IERR)
+ call MPI_Bcast(newcontlistcatscangj,g_ilist_catscang,MPI_INT,king,FG_COMM,IERR)
+
+
+ else
+ g_ilist_catscnorm=ilist_catscnorm
+ g_ilist_catsctran=ilist_catsctran
+ g_ilist_catpnorm=ilist_catpnorm
+ g_ilist_catptran=ilist_catptran
+ g_ilist_catscang=ilist_catscang
+
+
+ do i=1,ilist_catscnorm
+ newcontlistcatscnormi(i)=contlistcatscnormi(i)
+ newcontlistcatscnormj(i)=contlistcatscnormj(i)
+ enddo
+ do i=1,ilist_catpnorm
+ newcontlistcatpnormi(i)=contlistcatpnormi(i)
+ newcontlistcatpnormj(i)=contlistcatpnormj(i)
+ enddo
+ do i=1,ilist_catsctran
+ newcontlistcatsctrani(i)=contlistcatsctrani(i)
+ newcontlistcatsctranj(i)=contlistcatsctranj(i)
+ enddo
+ do i=1,ilist_catptran
+ newcontlistcatptrani(i)=contlistcatptrani(i)
+ newcontlistcatptranj(i)=contlistcatptranj(i)
+ enddo
+
+ do i=1,ilist_catscang
+ newcontlistcatscangi(i)=contlistcatscangi(i)
+ newcontlistcatscangj(i)=contlistcatscangj(i)
+ enddo
+
+
+ endif
+ call int_bounds(g_ilist_catsctran,g_listcatsctran_start,g_listcatsctran_end)
+ call int_bounds(g_ilist_catptran,g_listcatptran_start,g_listcatptran_end)
+ call int_bounds(g_ilist_catscnorm,g_listcatscnorm_start,g_listcatscnorm_end)
+ call int_bounds(g_ilist_catpnorm,g_listcatpnorm_start,g_listcatpnorm_end)
+ call int_bounds(g_ilist_catscang,g_listcatscang_start,g_listcatscang_end)
+! make new ang list
+ ilist_catscangf=0
+ do i=g_listcatscang_start,g_listcatscang_end
+ do j=2,g_ilist_catscang
+! print *,"RWA",i,j,contlistcatscangj(i),contlistcatscangj(j)
+ if (j.le.i) cycle
+ if (newcontlistcatscangj(i).ne.newcontlistcatscangj(j)) cycle
+ ilist_catscangf=ilist_catscangf+1
+ contlistcatscangfi(ilist_catscangf)=newcontlistcatscangi(i)
+ contlistcatscangfj(ilist_catscangf)=newcontlistcatscangj(i)
+ contlistcatscangfk(ilist_catscangf)=newcontlistcatscangi(j)
+! print *,"TUTU",g_listcatscang_start,g_listcatscang_end,i,j,g_ilist_catscangf,myrank
+ enddo
+ enddo
+ if (nfgtasks.gt.1)then
+
+ call MPI_Reduce(ilist_catscangf,g_ilist_catscangf,1,&
+ MPI_INTEGER,MPI_SUM,king,FG_COMM,IERR)
+! write(iout,*) "before bcast",g_ilist_sc
+ call MPI_Gather(ilist_catscangf,1,MPI_INTEGER,&
+ i_ilist_catscangf,1,MPI_INTEGER,king,FG_COMM,IERR)
+ displ(0)=0
+ do i=1,nfgtasks-1,1
+ displ(i)=i_ilist_catscangf(i-1)+displ(i-1)
+ enddo
+! write(iout,*) "before gather",displ(0),displ(1)
+ call MPI_Gatherv(contlistcatscangfi,ilist_catscangf,MPI_INTEGER,&
+ newcontlistcatscangfi,i_ilist_catscangf,displ,MPI_INTEGER,&
+ king,FG_COMM,IERR)
+ call MPI_Gatherv(contlistcatscangfj,ilist_catscangf,MPI_INTEGER,&
+ newcontlistcatscangfj,i_ilist_catscangf,displ,MPI_INTEGER,&
+ king,FG_COMM,IERR)
+ call MPI_Gatherv(contlistcatscangfk,ilist_catscangf,MPI_INTEGER,&
+ newcontlistcatscangfk,i_ilist_catscangf,displ,MPI_INTEGER,&
+ king,FG_COMM,IERR)
+
+ call MPI_Bcast(g_ilist_catscangf,1,MPI_INT,king,FG_COMM,IERR)
+! write(iout,*) "before bcast",g_ilist_sc
+! call MPI_Bcast(g_ilist_sc,1,MPI_INT,king,FG_COMM)
+ call MPI_Bcast(newcontlistcatscangfi,g_ilist_catscangf,MPI_INT,king,FG_COMM,IERR)
+ call MPI_Bcast(newcontlistcatscangfj,g_ilist_catscangf,MPI_INT,king,FG_COMM,IERR)
+ call MPI_Bcast(newcontlistcatscangfk,g_ilist_catscangf,MPI_INT,king,FG_COMM,IERR)
+ else
+ g_ilist_catscangf=ilist_catscangf
+ do i=1,ilist_catscangf
+ newcontlistcatscangfi(i)=contlistcatscangfi(i)
+ newcontlistcatscangfj(i)=contlistcatscangfj(i)
+ newcontlistcatscangfk(i)=contlistcatscangfk(i)
+ enddo
+ endif
+ call int_bounds(g_ilist_catscangf,g_listcatscangf_start,g_listcatscangf_end)
+
+
+ ilist_catscangt=0
+ do i=g_listcatscang_start,g_listcatscang_end
+ do j=1,g_ilist_catscang
+ do k=1,g_ilist_catscang
+! print *,"TUTU1",g_listcatscang_start,g_listcatscang_end,i,j
+
+ if (newcontlistcatscangj(i).ne.newcontlistcatscangj(j)) cycle
+ if (newcontlistcatscangj(i).ne.newcontlistcatscangj(k)) cycle
+ if (newcontlistcatscangj(k).ne.newcontlistcatscangj(j)) cycle
+ if (newcontlistcatscangi(i).eq.newcontlistcatscangi(j)) cycle
+ if (newcontlistcatscangi(i).eq.newcontlistcatscangi(k)) cycle
+ if (newcontlistcatscangi(k).eq.newcontlistcatscangi(j)) cycle
+! print *,"TUTU2",g_listcatscang_start,g_listcatscang_end,i,j
+
+ ilist_catscangt=ilist_catscangt+1
+ contlistcatscangti(ilist_catscangt)=newcontlistcatscangi(i)
+ contlistcatscangtj(ilist_catscangt)=newcontlistcatscangj(i)
+ contlistcatscangtk(ilist_catscangt)=newcontlistcatscangi(j)
+ contlistcatscangtl(ilist_catscangt)=newcontlistcatscangi(k)
+
+ enddo
+ enddo
+ enddo
+ if (nfgtasks.gt.1)then
+
+ call MPI_Reduce(ilist_catscangt,g_ilist_catscangt,1,&
+ MPI_INTEGER,MPI_SUM,king,FG_COMM,IERR)
+! write(iout,*) "before bcast",g_ilist_sc
+ call MPI_Gather(ilist_catscangt,1,MPI_INTEGER,&
+ i_ilist_catscangt,1,MPI_INTEGER,king,FG_COMM,IERR)
+ displ(0)=0
+ do i=1,nfgtasks-1,1
+ displ(i)=i_ilist_catscangt(i-1)+displ(i-1)
+ enddo
+! write(iout,*) "before gather",displ(0),displ(1)
+ call MPI_Gatherv(contlistcatscangti,ilist_catscangt,MPI_INTEGER,&
+ newcontlistcatscangti,i_ilist_catscangt,displ,MPI_INTEGER,&
+ king,FG_COMM,IERR)
+ call MPI_Gatherv(contlistcatscangtj,ilist_catscangt,MPI_INTEGER,&
+ newcontlistcatscangtj,i_ilist_catscangt,displ,MPI_INTEGER,&
+ king,FG_COMM,IERR)
+ call MPI_Gatherv(contlistcatscangtk,ilist_catscangt,MPI_INTEGER,&
+ newcontlistcatscangtk,i_ilist_catscangt,displ,MPI_INTEGER,&
+ king,FG_COMM,IERR)
+ call MPI_Gatherv(contlistcatscangtl,ilist_catscangt,MPI_INTEGER,&
+ newcontlistcatscangtl,i_ilist_catscangt,displ,MPI_INTEGER,&
+ king,FG_COMM,IERR)
+
+ call MPI_Bcast(g_ilist_catscangt,1,MPI_INT,king,FG_COMM,IERR)
+! write(iout,*) "before bcast",g_ilist_sc
+! call MPI_Bcast(g_ilist_sc,1,MPI_INT,king,FG_COMM)
+ call MPI_Bcast(newcontlistcatscangti,g_ilist_catscangt,MPI_INT,king,FG_COMM,IERR)
+ call MPI_Bcast(newcontlistcatscangtj,g_ilist_catscangt,MPI_INT,king,FG_COMM,IERR)
+ call MPI_Bcast(newcontlistcatscangtk,g_ilist_catscangt,MPI_INT,king,FG_COMM,IERR)
+ call MPI_Bcast(newcontlistcatscangtl,g_ilist_catscangt,MPI_INT,king,FG_COMM,IERR)
+
+ else
+ g_ilist_catscangt=ilist_catscangt
+ do i=1,ilist_catscangt
+ newcontlistcatscangti(i)=contlistcatscangti(i)
+ newcontlistcatscangtj(i)=contlistcatscangtj(i)
+ newcontlistcatscangtk(i)=contlistcatscangtk(i)
+ newcontlistcatscangtl(i)=contlistcatscangtl(i)
+ enddo
+ endif
+ call int_bounds(g_ilist_catscangt,g_listcatscangt_start,g_listcatscangt_end)
+
+
+
+
+
+#ifdef DEBUG
+ write (iout,*) "after MPIREDUCE",ilist_catsctran,ilist_catptran, &
+ ilist_catscnorm,ilist_catpnorm
+
+ do i=1,g_ilist_catsctran
+ write (iout,*) i,newcontlistcatsctrani(i),newcontlistcatsctranj(i)
+ enddo
+ do i=1,g_ilist_catptran
+ write (iout,*) i,newcontlistcatptrani(i),newcontlistcatsctranj(i)
+ enddo
+ do i=1,g_ilist_catscnorm
+ write (iout,*) i,newcontlistcatscnormi(i),newcontlistcatscnormj(i)
+ enddo
+ do i=1,g_ilist_catpnorm
+ write (iout,*) i,newcontlistcatpnormi(i),newcontlistcatscnormj(i)
+ enddo
+ do i=1,g_ilist_catscang
+ write (iout,*) i,newcontlistcatscangi(i),newcontlistcatscangj(i)
+ enddo
+#endif
+ return
+ end subroutine make_cat_pep_list
+
+
+
+!-----------------------------------------------------------------------------
+ double precision function boxshift(x,boxsize)
+ implicit none
+ double precision x,boxsize
+ double precision xtemp
+ xtemp=dmod(x,boxsize)
+ if (dabs(xtemp-boxsize).lt.dabs(xtemp)) then
+ boxshift=xtemp-boxsize
+ else if (dabs(xtemp+boxsize).lt.dabs(xtemp)) then
+ boxshift=xtemp+boxsize
+ else
+ boxshift=xtemp
+ endif
+ return
+ end function boxshift
+!-----------------------------------------------------------------------------
+ subroutine to_box(xi,yi,zi)
+ implicit none
+! include 'DIMENSIONS'
+! include 'COMMON.CHAIN'
+ double precision xi,yi,zi
+ xi=dmod(xi,boxxsize)
+ if (xi.lt.0.0d0) xi=xi+boxxsize
+ yi=dmod(yi,boxysize)
+ if (yi.lt.0.0d0) yi=yi+boxysize
+ zi=dmod(zi,boxzsize)
+ if (zi.lt.0.0d0) zi=zi+boxzsize
+ return
+ end subroutine to_box
+!--------------------------------------------------------------------------
+ subroutine lipid_layer(xi,yi,zi,sslipi,ssgradlipi)
+ implicit none
+! include 'DIMENSIONS'
+! include 'COMMON.IOUNITS'
+! include 'COMMON.CHAIN'
+ double precision xi,yi,zi,sslipi,ssgradlipi
+ double precision fracinbuf
+! double precision sscalelip,sscagradlip
+#ifdef DEBUG
+ write (iout,*) "bordlipbot",bordlipbot," bordliptop",bordliptop
+ write (iout,*) "buflipbot",buflipbot," lipbufthick",lipbufthick
+ write (iout,*) "xi yi zi",xi,yi,zi
+#endif
+ if ((zi.gt.bordlipbot).and.(zi.lt.bordliptop)) then
+! the energy transfer exist
+ if (zi.lt.buflipbot) then
+! what fraction I am in
+ fracinbuf=1.0d0-((zi-bordlipbot)/lipbufthick)
+! lipbufthick is thickenes of lipid buffore
+ sslipi=sscalelip(fracinbuf)
+ ssgradlipi=-sscagradlip(fracinbuf)/lipbufthick
+ elseif (zi.gt.bufliptop) then
+ fracinbuf=1.0d0-((bordliptop-zi)/lipbufthick)
+ sslipi=sscalelip(fracinbuf)
+ ssgradlipi=sscagradlip(fracinbuf)/lipbufthick
+ else
+ sslipi=1.0d0
+ ssgradlipi=0.0
+ endif
+ else
+ sslipi=0.0d0
+ ssgradlipi=0.0
+ endif
+#ifdef DEBUG
+ write (iout,*) "sslipi",sslipi," ssgradlipi",ssgradlipi
+#endif
+ return
+ end subroutine lipid_layer
+!-------------------------------------------------------------
+ subroutine ecat_prot_transition(ecation_prottran)
+ integer:: itypi,itypj,ityptrani,ityptranj,k,l,i,j
+ real(kind=8),dimension(3):: cjtemp,citemp,diff,dsctemp,vecsc,&
+ diffnorm,boxx,r,dEvan1Cm,dEvan2Cm,dEtotalCm
+ real(kind=8):: ecation_prottran,dista,sdist,De,ene,x0left,&
+ alphac,grad,sumvec,simplesum,pom,erdxi,facd1,&
+ sss_ele_cut,sss_ele_cut_grad,sss2min,sss2mingrad,&
+ ene1,ene2,grad1,grad2,evan1,evan2,rcal,r4,r7,r0p,&
+ r06,r012,epscalc,rocal,ract
+ ecation_prottran=0.0d0
+ boxx(1)=boxxsize
+ boxx(2)=boxysize
+ boxx(3)=boxzsize
+ do k=g_listcatsctran_start,g_listcatsctran_end
+ i=newcontlistcatsctrani(k)
+ j=newcontlistcatsctranj(k)
+! print *,i,j,"in new tran"
+ do l=1,3
+ citemp(l)=c(l,i+nres)
+ cjtemp(l)=c(l,j)
+ enddo
+
+ itypi=itype(i,1) !as the first is the protein part
+ itypj=itype(j,5) !as the second part is always cation
+! remapping to internal types
+! read (iiontran,*,err=123,end=123) (agamacattran(k,j,i),k=1,3),&
+! (athetacattran(k,j,i),k=1,6),acatshiftdsc(j,i),bcatshiftdsc(j,i),&
+! demorsecat(j,i),alphamorsecat(j,i),x0catleft(j,i),x0catright(j,i),&
+! x0cattrans(j,i)
+
+ if (itypj.eq.6) then
+ ityptranj=1 !as now only Zn2+ is this needs to be modified for other ions
+ endif
+ if (itypi.eq.16) then
+ ityptrani=1
+ elseif (itypi.eq.1) then
+ ityptrani=2
+ elseif (itypi.eq.15) then
+ ityptrani=3
+ elseif (itypi.eq.17) then
+ ityptrani=4
+ elseif (itypi.eq.2) then
+ ityptrani=5
+ else
+ ityptrani=6
+ endif
+
+ if (ityptrani.gt.ntrantyp(ityptranj)) then
+! do l=1,3
+! write(iout,*),gradcattranc(l,j),gradcattranx(l,i)
+! enddo
+!volume excluded
+ call to_box(cjtemp(1),cjtemp(2),cjtemp(3))
+ call to_box(citemp(1),citemp(2),citemp(3))
+ rcal=0.0d0
+ do l=1,3
+ r(l)=boxshift(cjtemp(l)-citemp(l),boxx(l))
+ rcal=rcal+r(l)*r(l)
+ enddo
+ ract=sqrt(rcal)
+ if (ract.gt.r_cut_ele) cycle
+ sss_ele_cut=sscale_ele(ract)
+ sss_ele_cut_grad=sscagrad_ele(ract)
+ rocal=1.5
+ epscalc=0.2
+ r0p=0.5*(rocal+sig0(itype(i,1)))
+ r06 = r0p**6
+ r012 = r06*r06
+ Evan1=epscalc*(r012/rcal**6)
+ Evan2=epscalc*2*(r06/rcal**3)
+ r4 = rcal**4
+ r7 = rcal**7
+ do l=1,3
+ dEvan1Cm(l) = 12*r(l)*epscalc*r012/r7
+ dEvan2Cm(l) = 12*r(l)*epscalc*r06/r4
+ enddo
+ do l=1,3
+ dEtotalCm(l)=(dEvan1Cm(l)+dEvan2Cm(l))*sss_ele_cut-&
+ (Evan1+Evan2)*sss_ele_cut_grad*r(l)/ract
+ enddo
+ ecation_prottran = ecation_prottran+&
+ (Evan1+Evan2)*sss_ele_cut
+ do l=1,3
+ gradcattranx(l,i)=gradcattranx(l,i)+dEtotalCm(l)
+ gradcattranc(l,i)=gradcattranc(l,i)+dEtotalCm(l)
+ gradcattranc(l,j)=gradcattranc(l,j)-dEtotalCm(l)
+ enddo
+
+ ene=0.0d0
+ else
+! cycle
+ sumvec=0.0d0
+ simplesum=0.0d0
+ do l=1,3
+ vecsc(l)=citemp(l)-c(l,i)
+ sumvec=sumvec+vecsc(l)**2
+ simplesum=simplesum+vecsc(l)
+ enddo
+ sumvec=dsqrt(sumvec)
+ call to_box(cjtemp(1),cjtemp(2),cjtemp(3))
+ call to_box(citemp(1),citemp(2),citemp(3))
+! sumvec=2.0d0
+ do l=1,3
+ dsctemp(l)=c(l,i+nres)&
+ +(acatshiftdsc(ityptrani,ityptranj)-1.0d0)*vecsc(l)&
+ +bcatshiftdsc(ityptrani,ityptranj)*vecsc(l)/sumvec
+ enddo
+ call to_box(dsctemp(1),dsctemp(2),dsctemp(3))
+ sdist=0.0d0
+ do l=1,3
+ diff(l)=boxshift(dsctemp(l)-cjtemp(l),boxx(l))
+ sdist=sdist+diff(l)*diff(l)
+ enddo
+ dista=sqrt(sdist)
+ if (dista.gt.r_cut_ele) cycle
+
+ sss_ele_cut=sscale_ele(dista)
+ sss_ele_cut_grad=sscagrad_ele(dista)
+ sss2min=sscale2(dista,x0cattrans(ityptrani,ityptranj)-0.1d0,0.2d0)
+ De=demorsecat(ityptrani,ityptranj)
+ alphac=alphamorsecat(ityptrani,ityptranj)
+ if (sss2min.eq.1.0d0) then
+! print *,"ityptrani",ityptrani,ityptranj
+ x0left=x0catleft(ityptrani,ityptranj) ! to mn
+ ene=sss_ele_cut*(-De+De*(1.0d0-dexp(-alphac*(dista-x0left)))**2)
+ grad=2.0d0*alphac*De*dexp(-alphac*(dista-x0left))*&
+ (1.0d0-dexp(-alphac*(dista-x0left)))*sss_ele_cut&
+ +ene/sss_ele_cut*sss_ele_cut_grad
+ else if (sss2min.eq.0.0d0) then
+ x0left=x0catright(ityptrani,ityptranj)
+ ene=sss_ele_cut*(-De+De*(1.0d0-dexp(-alphac*(dista-x0left)))**2)
+ grad=2.0d0*alphac*De*dexp(-alphac*(dista-x0left))*&
+ (1.0d0-dexp(-alphac*(dista-x0left)))*sss_ele_cut&
+ +ene/sss_ele_cut*sss_ele_cut_grad
+ else
+ sss2mingrad=sscagrad2(dista,x0cattrans(ityptrani,ityptranj)-0.1d0,0.2d0)
+ x0left=x0catleft(ityptrani,ityptranj)
+ ene1=sss_ele_cut*(-De+De*(1.0d0-dexp(-alphac*(dista-x0left)))**2)
+ grad1=2.0d0*alphac*De*dexp(-alphac*(dista-x0left))*&
+ (1.0d0-dexp(-alphac*(dista-x0left)))*sss_ele_cut&
+ +ene/sss_ele_cut*sss_ele_cut_grad
+ x0left=x0catright(ityptrani,ityptranj)
+ ene2=sss_ele_cut*(-De+De*(1.0d0-dexp(-alphac*(dista-x0left)))**2)
+ grad2=2.0d0*alphac*De*dexp(-alphac*(dista-x0left))*&
+ (1.0d0-dexp(-alphac*(dista-x0left)))*sss_ele_cut&
+ +ene/sss_ele_cut*sss_ele_cut_grad
+ ene=sss2min*ene1+(1.0d0-sss2min)*ene2
+ grad=sss2min*grad1+(1.0d0-sss2min)*grad2+sss2mingrad*(ene1-ene2)
+ endif
+ do l=1,3
+ diffnorm(l)= diff(l)/dista
+ enddo
+ erdxi=scalar(diffnorm(1),dc_norm(1,i+nres))
+ facd1=bcatshiftdsc(ityptrani,ityptranj)/sumvec
+
+ do l=1,3
+! DO k= 1, 3
+! ertail(k) = Rtail_distance(k)/Rtail
+! END DO
+! erdxi = scalar( ertail(1), dC_norm(1,i+nres) )
+! erdxj = scalar( ertail(1), dC_norm(1,j+nres) )
+! facd1 = dtail(1,itypi,itypj) * vbld_inv(i+nres)
+! facd2 = dtail(2,itypi,itypj) * vbld_inv(j+nres)
+! DO k = 1, 3
+!c! write (*,*) "Gvdwc(",k,",",i,")=", gvdwc(k,i)
+!c! write (*,*) "Gvdwc(",k,",",j,")=", gvdwc(k,j)
+! pom = ertail(k)-facd1*(ertail(k)-erdxi*dC_norm(k,i+nres))
+! gvdwx(k,i) = gvdwx(k,i) &
+! - (( dFdR + gg(k) ) * pom)
+ pom=diffnorm(l)+facd1*(diffnorm(l)-erdxi*dc_norm(l,i+nres))
+! write(iout,*),gradcattranc(l,j),gradcattranx(l,i),grad*diff(l)/dista
+
+ gradcattranx(l,i)=gradcattranx(l,i)+grad*pom&
+ +grad*diffnorm(l)*(acatshiftdsc(ityptrani,ityptranj)-1.0d0)
+! *( bcatshiftdsc(ityptrani,ityptranj)*&
+! (1.0d0/sumvec-(vecsc(l)*simplesum)*(sumvec**(-3.0d0))))
+ gradcattranc(l,i)=gradcattranc(l,i)+grad*diff(l)/dista
+! +sss_ele_cut_grad*ene*diff(l)/dista/sss_ele_cut
+ gradcattranc(l,j)=gradcattranc(l,j)-grad*diff(l)/dista
+! -sss_ele_cut_grad*ene*diff(l)/dista/sss_ele_cut
+ enddo
+ ecation_prottran=ecation_prottran+ene
+ if (energy_dec) write(iout,*) "etrancat",i,j,ene,x0left,De,dista,&
+ alphac
+ endif
+ enddo
+! do k=g_listcatptran_start,g_listcatptran_end
+! ene=0.0d0 this will be used if peptide group interaction is needed
+! enddo
+
+
+ return
+ end subroutine
+ subroutine ecat_prot_ang(ecation_protang)
+ integer:: itypi,itypj,ityptrani,ityptranj,k,l,i,j,n,m,&
+ ityptrani1,ityptranj1,ityptrani2,ityptranj2,&
+ i1,i2,j1,j2,k1,k2,k3,i3,j3,ityptrani3,ityptranj3
+
+ real(kind=8),dimension(3):: cjtemp,citemp,diff,dsctemp,vecsc,&
+ diffnorm,boxx,dscvec,dscvecnorm,diffnorm2,&
+ dscvec2,dscvecnorm2,cjtemp2,citemp2,diff2,dsctemp2,&
+ vecsc2,diff1,diffnorm1,diff3,mindiffnorm2
+ real(kind=8),dimension(3):: dscvec1,dscvecnorm1,cjtemp1,citemp1,vecsc1,dsctemp1,&
+ dscvec3,dscvecnorm3,cjtemp3,citemp3,vecsc3,dsctemp3,&
+ diffnorm3,diff4,diffnorm4
+
+ real(kind=8):: ecation_protang,dista,sdist,De,ene,x0left,&
+ alphac,grad,sumvec,sumdscvec,pom,erdxi,facd1,&
+ sss_ele_cut,sss_ele_cut_grad,sss2min,sss2mingrad,&
+ simplesum,cosval,part1,part2a,part2,part2b,part3,&
+ part4a,part4b,part4,bottom,dista2,sdist2,sumvec2,&
+ sumdscvec2,simplesum2,dista1,sdist1,sumvec1,simplesum1,&
+ sumdscvec1,facd2,scal1a,scal1b,scal2a,scal2b,&
+ sss2mingrad1,sss2mingrad2,sss2min1,sss2min2,pom1,pom2,&
+ det1ij,det2ij,cosom1,cosom2,cosom12,cosphij,dista3,&
+ sumvec3
+ real(kind=8):: sinom1,sinom2,sinaux,dephiij,sumdscvec3,sumscvec3,&
+ cosphi,sdist3,simplesum3,det1t2ij,sss2mingrad3,sss2min3,&
+ scal1c,scal2c,scal3a,scal3b,scal3c,facd3,facd2b,scal3d,&
+ scal3e,dista4,sdist4,pom3,sssmintot
+
+ ecation_protang=0.0d0
+ boxx(1)=boxxsize
+ boxx(2)=boxysize
+ boxx(3)=boxzsize
+! print *,"KUR**3",g_listcatscang_start,g_listcatscang_end
+! go to 19
+! go to 21
+ do k=g_listcatscang_start,g_listcatscang_end
+ ene=0.0d0
+ i=newcontlistcatscangi(k)
+ j=newcontlistcatscangj(k)
+ itypi=itype(i,1) !as the first is the protein part
+ itypj=itype(j,5) !as the second part is always cation
+! print *,"KUR**4",i,j,itypi,itypj
+! remapping to internal types
+! read (iiontran,*,err=123,end=123) (agamacattran(k,j,i),k=1,3),&
+! (athetacattran(k,j,i),k=1,6),acatshiftdsc(j,i),bcatshiftdsc(j,i),&
+! demorsecat(j,i),alphamorsecat(j,i),x0catleft(j,i),x0catright(j,i),&
+! x0cattrans(j,i)
+ if (itypj.eq.6) then
+ ityptranj=1 !as now only Zn2+ is this needs to be modified for other ions
+ endif
+ if (itypi.eq.16) then
+ ityptrani=1
+ elseif (itypi.eq.1) then
+ ityptrani=2
+ elseif (itypi.eq.15) then
+ ityptrani=3
+ elseif (itypi.eq.17) then
+ ityptrani=4
+ elseif (itypi.eq.2) then
+ ityptrani=5
+ else
+ ityptrani=6
+ endif
+ if (ityptrani.gt.ntrantyp(ityptranj)) cycle
+ do l=1,3
+ citemp(l)=c(l,i+nres)
+ cjtemp(l)=c(l,j)
+ enddo
+ sumvec=0.0d0
+ simplesum=0.0d0
+ do l=1,3
+ vecsc(l)=citemp(l)-c(l,i)
+ sumvec=sumvec+vecsc(l)**2
+ simplesum=simplesum+vecsc(l)
+ enddo
+ sumvec=dsqrt(sumvec)
+ sumdscvec=0.0d0
+ do l=1,3
+ dsctemp(l)=c(l,i)&
+! +1.0d0
+ +(acatshiftdsc(ityptrani,ityptranj))*vecsc(l)&
+ +bcatshiftdsc(ityptrani,ityptranj)*vecsc(l)/sumvec
+ dscvec(l)= &
+!1.0d0
+ (acatshiftdsc(ityptrani,ityptranj))*vecsc(l)&
+ +bcatshiftdsc(ityptrani,ityptranj)*vecsc(l)/sumvec
+ sumdscvec=sumdscvec+dscvec(l)**2
+ enddo
+ sumdscvec=dsqrt(sumdscvec)
+ do l=1,3
+ dscvecnorm(l)=dscvec(l)/sumdscvec
+ enddo
+ call to_box(dsctemp(1),dsctemp(2),dsctemp(3))
+ call to_box(cjtemp(1),cjtemp(2),cjtemp(3))
+ sdist=0.0d0
+ do l=1,3
+ diff(l)=boxshift(dsctemp(l)-cjtemp(l),boxx(l))
+ sdist=sdist+diff(l)*diff(l)
+ enddo
+ dista=sqrt(sdist)
+ do l=1,3
+ diffnorm(l)= diff(l)/dista
+ enddo
+ cosval=scalar(diffnorm(1),dc_norm(1,i+nres))
+ grad=0.0d0
+ sss2min=sscale2(dista,r_cut_ang,1.0d0)
+ sss2mingrad=sscagrad2(dista,r_cut_ang,1.0d0)
+ ene=ene&
+ +tschebyshev(1,6,athetacattran(1,ityptrani,ityptranj),cosval)
+ grad=gradtschebyshev(0,5,athetacattran(1,ityptrani,ityptranj),cosval)*sss2min
+
+ facd1=bcatshiftdsc(ityptrani,ityptranj)/sumvec
+ erdxi=scalar(diffnorm(1),dc_norm(1,i+nres))
+ part1=0.0d0
+ part2=0.0d0
+ part3=0.0d0
+ part4=0.0d0
+ do l=1,3
+ bottom=sumvec**2*sdist
+ part1=diff(l)*sumvec*dista
+ part2a=(acatshiftdsc(ityptrani,ityptranj))*vecsc(l)
+ part2b=0.0d0
+ !bcatshiftdsc(ityptrani,ityptranj)/sumvec*&
+ !(vecsc(l)-cosval*dista*dc_norm(l,i+nres))
+ part2=(part2a+part2b)*sumvec*dista
+ part3=cosval*sumvec*dista*dc_norm(l,i+nres)*dista
+ part4a=diff(l)*acatshiftdsc(ityptrani,ityptranj)
+ part4b=bcatshiftdsc(ityptrani,ityptranj)/sumvec*&
+ (diff(l)-cosval*dista*dc_norm(l,i+nres))
+ part4=cosval*sumvec*(part4a+part4b)*sumvec
+! gradlipang(m,l)=gradlipang(m,l)+(fac &
+! *(xa(m)-scalar*vnorm*xb(m)/wnorm)&
+! /(vnorm*wnorm))
+
+! DO k= 1, 3
+! ertail(k) = Rtail_distance(k)/Rtail
+! END DO
+! erdxi = scalar( ertail(1), dC_norm(1,i+nres) )
+! erdxj = scalar( ertail(1), dC_norm(1,j+nres) )
+! facd1 = dtail(1,itypi,itypj) * vbld_inv(i+nres)
+! facd2 = dtail(2,itypi,itypj) * vbld_inv(j+nres)
+! DO k = 1, 3
+!c! write (*,*) "Gvdwc(",k,",",i,")=", gvdwc(k,i)
+!c! write (*,*) "Gvdwc(",k,",",j,")=", gvdwc(k,j)
+! pom = ertail(k)-facd1*(ertail(k)-erdxi*dC_norm(k,i+nres))
+! gvdwx(k,i) = gvdwx(k,i) &
+! - (( dFdR + gg(k) ) * pom)
+ pom=diffnorm(l)+facd1*(diffnorm(l)-erdxi*dc_norm(l,i+nres))
+
+ gradcatangc(l,j)=gradcatangc(l,j)-grad*&
+ (dscvec(l)-cosval*diffnorm(l)*sumdscvec)/(sumdscvec*dista)-&
+ ene*sss2mingrad*diffnorm(l)
+
+ gradcatangc(l,i)=gradcatangc(l,i)+grad*&
+ (dscvec(l)-cosval*diffnorm(l)*sumdscvec)/(sumdscvec*dista)+&
+ ene*sss2mingrad*diffnorm(l)
+
+ gradcatangx(l,i)=gradcatangx(l,i)+grad*&
+ (part1+part2-part3-part4)/bottom+&
+ ene*sss2mingrad*pom+&
+ ene*sss2mingrad*diffnorm(l)*(acatshiftdsc(ityptrani,ityptranj)-1.0d0)
+! +grad*(dscvec(l)-cosval*diffnorm(l)*sumdscvec)/(sumdscvec*dista)&
+! +grad*pom+grad*diffnorm(l)*(acatshiftdsc(ityptrani,ityptranj)-1.0d0)
+!&
+! (diff(l)-cosval*dscvecnorm(l)*dista)/(sumdscvec*dista)
+
+
+
+
+
+ enddo
+! print *,i,j,cosval,tschebyshev(1,3,aomicattr(1,ityptranj),cosval)&
+! ,aomicattr(0,ityptranj),ene
+ if (energy_dec) write(iout,*) i,j,ityptrani,ityptranj,ene,cosval
+ ecation_protang=ecation_protang+ene*sss2min
+ enddo
+ 19 continue
+! print *,"KUR**",g_listcatscangf_start,g_listcatscangf_end
+ do k=g_listcatscangf_start,g_listcatscangf_end
+ ene=0.0d0
+ i1=newcontlistcatscangfi(k)
+ j1=newcontlistcatscangfj(k)
+ itypi=itype(i1,1) !as the first is the protein part
+ itypj=itype(j1,5) !as the second part is always cation
+ if (itypj.eq.6) then
+ ityptranj1=1 !as now only Zn2+ is this needs to be modified for other ions
+ endif
+ if (itypi.eq.16) then
+ ityptrani1=1
+ elseif (itypi.eq.1) then
+ ityptrani1=2
+ elseif (itypi.eq.15) then
+ ityptrani1=3
+ elseif (itypi.eq.17) then
+ ityptrani1=4
+ elseif (itypi.eq.2) then
+ ityptrani1=5
+ else
+ ityptrani1=6
+ endif
+ do l=1,3
+ citemp1(l)=c(l,i1+nres)
+ cjtemp1(l)=c(l,j1)
+ enddo
+ sumvec1=0.0d0
+ simplesum1=0.0d0
+ do l=1,3
+ vecsc1(l)=citemp1(l)-c(l,i1)
+ sumvec1=sumvec1+vecsc1(l)**2
+ simplesum1=simplesum1+vecsc1(l)
+ enddo
+ sumvec1=dsqrt(sumvec1)
+ sumdscvec1=0.0d0
+ do l=1,3
+ dsctemp1(l)=c(l,i1)&
+! +1.0d0
+ +(acatshiftdsc(ityptrani1,ityptranj1))*vecsc1(l)&
+ +bcatshiftdsc(ityptrani1,ityptranj1)*vecsc1(l)/sumvec1
+ dscvec1(l)= &
+!1.0d0
+ (acatshiftdsc(ityptrani1,ityptranj1))*vecsc1(l)&
+ +bcatshiftdsc(ityptrani1,ityptranj1)*vecsc1(l)/sumvec1
+ sumdscvec1=sumdscvec1+dscvec1(l)**2
+ enddo
+ sumdscvec1=dsqrt(sumdscvec1)
+ do l=1,3
+ dscvecnorm1(l)=dscvec1(l)/sumdscvec1
+ enddo
+ call to_box(dsctemp1(1),dsctemp1(2),dsctemp1(3))
+ call to_box(cjtemp1(1),cjtemp1(2),cjtemp1(3))
+ sdist1=0.0d0
+ do l=1,3
+ diff1(l)=boxshift(dsctemp1(l)-cjtemp1(l),boxx(l))
+ sdist1=sdist1+diff1(l)*diff1(l)
+ enddo
+ dista1=sqrt(sdist1)
+ do l=1,3
+ diffnorm1(l)= diff1(l)/dista1
+ enddo
+ sss2min1=sscale2(dista1,r_cut_ang,1.0d0)
+ sss2mingrad1=sscagrad2(dista1,r_cut_ang,1.0d0)
+ if (ityptrani1.gt.ntrantyp(ityptranj1)) cycle
+
+!-----------------------------------------------------------------
+! do m=k+1,g_listcatscang_end
+ ene=0.0d0
+ i2=newcontlistcatscangfk(k)
+ j2=j1
+ if (j1.ne.j2) cycle
+ itypi=itype(i2,1) !as the first is the protein part
+ itypj=itype(j2,5) !as the second part is always cation
+ if (itypj.eq.6) then
+ ityptranj2=1 !as now only Zn2+ is this needs to be modified for other ions
+ endif
+ if (itypi.eq.16) then
+ ityptrani2=1
+ elseif (itypi.eq.1) then
+ ityptrani2=2
+ elseif (itypi.eq.15) then
+ ityptrani2=3
+ elseif (itypi.eq.17) then
+ ityptrani2=4
+ elseif (itypi.eq.2) then
+ ityptrani2=5
+ else
+ ityptrani2=6
+ endif
+ if (ityptrani2.gt.ntrantyp(ityptranj2)) cycle
+
+ do l=1,3
+ citemp2(l)=c(l,i2+nres)
+ cjtemp2(l)=c(l,j2)
+ enddo
+ sumvec2=0.0d0
+ simplesum2=0.0d0
+ do l=1,3
+ vecsc2(l)=citemp2(l)-c(l,i2)
+ sumvec2=sumvec2+vecsc2(l)**2
+ simplesum2=simplesum2+vecsc2(l)
+ enddo
+ sumvec2=dsqrt(sumvec2)
+ sumdscvec2=0.0d0
+ do l=1,3
+ dsctemp2(l)=c(l,i2)&
+! +1.0d0
+ +(acatshiftdsc(ityptrani2,ityptranj2))*vecsc2(l)&
+ +bcatshiftdsc(ityptrani2,ityptranj2)*vecsc2(l)/sumvec2
+ dscvec2(l)= &
+!1.0d0
+ (acatshiftdsc(ityptrani2,ityptranj2))*vecsc2(l)&
+ +bcatshiftdsc(ityptrani2,ityptranj2)*vecsc2(l)/sumvec2
+ sumdscvec2=sumdscvec2+dscvec2(l)**2
+ enddo
+ sumdscvec2=dsqrt(sumdscvec2)
+ do l=1,3
+ dscvecnorm2(l)=dscvec2(l)/sumdscvec2
+ enddo
+ call to_box(dsctemp2(1),dsctemp2(2),dsctemp2(3))
+ call to_box(cjtemp2(1),cjtemp2(2),cjtemp2(3))
+ sdist2=0.0d0
+ do l=1,3
+ diff2(l)=boxshift(dsctemp2(l)-cjtemp2(l),boxx(l))
+! diff2(l)=1.0d0
+ sdist2=sdist2+diff2(l)*diff2(l)
+ enddo
+ dista2=sqrt(sdist2)
+ do l=1,3
+ diffnorm2(l)= diff2(l)/dista2
+ enddo
+! print *,i1,i2,diffnorm2(1)
+ cosval=scalar(diffnorm1(1),diffnorm2(1))
+ grad=0.0d0
+ sss2min2=sscale2(dista2,r_cut_ang,1.0d0)
+ sss2mingrad2=sscagrad2(dista2,r_cut_ang,1.0d0)
+ ene=ene+tschebyshev(1,3,aomicattr(1,ityptranj1),cosval)
+ grad=gradtschebyshev(0,2,aomicattr(1,ityptranj1),cosval)*sss2min2*sss2min1
+ part1=0.0d0
+ part2=0.0d0
+ part3=0.0d0
+ part4=0.0d0
+ ecation_protang=ecation_protang+ene*sss2min2*sss2min1
+ facd1=bcatshiftdsc(ityptrani1,ityptranj1)/sumvec1
+ facd2=bcatshiftdsc(ityptrani2,ityptranj2)/sumvec2
+ scal1a=scalar(diffnorm1(1),dc_norm(1,i1+nres))
+ scal1b=scalar(diffnorm2(1),dc_norm(1,i1+nres))
+ scal2a=scalar(diffnorm1(1),dc_norm(1,i2+nres))
+ scal2b=scalar(diffnorm2(1),dc_norm(1,i2+nres))
+
+ if (energy_dec) write(iout,*) "omi", i,j,ityptrani,ityptranj,ene,cosval,aomicattr(1,ityptranj1),&
+ aomicattr(2,ityptranj1),aomicattr(3,ityptranj1),tschebyshev(1,3,aomicattr(1,ityptranj1),cosval)
+
+!*sss2min
+ do l=1,3
+ pom1=diffnorm1(l)+facd1*(diffnorm1(l)-scal1a*dc_norm(l,i1+nres))
+ pom2=diffnorm2(l)+facd2*(diffnorm2(l)-scal2b*dc_norm(l,i2+nres))
+
+
+ gradcatangc(l,i1)=gradcatangc(l,i1)+grad*(diff2(l)-&
+ cosval*diffnorm1(l)*dista2)/(dista2*dista1)+&
+ ene*sss2mingrad1*diffnorm1(l)*sss2min2
+
+
+ gradcatangx(l,i1)=gradcatangx(l,i1)+grad/(dista2*dista1)*&
+ (acatshiftdsc(ityptrani1,ityptranj1)*diff2(l)+&
+ facd1*(diff2(l)-scal1b*dc_norm(l,i1+nres)*dista2)-&
+ cosval*dista2/dista1*&
+ (acatshiftdsc(ityptrani1,ityptranj1)*diff1(l)+&
+ facd1*(diff1(l)-scal1a*dc_norm(l,i1+nres)*dista1)))+&
+ ene*sss2mingrad1*sss2min2*(pom1+&
+ diffnorm1(l)*(acatshiftdsc(ityptrani1,ityptranj1)-1.0d0))
+
+
+ gradcatangx(l,i2)=gradcatangx(l,i2)+grad/(dista2*dista1)*&
+ (acatshiftdsc(ityptrani2,ityptranj2)*diff1(l)+&
+ facd2*(diff1(l)-scal2a*dc_norm(l,i2+nres)*dista1)-&
+ cosval*dista1/dista2*&
+ (acatshiftdsc(ityptrani2,ityptranj2)*diff2(l)+&
+ facd2*(diff2(l)-scal2b*dc_norm(l,i2+nres)*dista2)))+&
+ ene*sss2mingrad2*sss2min1*(pom2+&
+ diffnorm2(l)*(acatshiftdsc(ityptrani2,ityptranj2)-1.0d0))
+
+
+ gradcatangx(l,i2)=gradcatangx(l,i2)
+ gradcatangc(l,i2)=gradcatangc(l,i2)+grad*(diff1(l)-&
+ cosval*diffnorm2(l)*dista1)/(dista2*dista1)+&
+ ene*sss2mingrad2*diffnorm2(l)*sss2min1
+
+ gradcatangc(l,j2)=gradcatangc(l,j2)-grad*(diff2(l)/dista2/dista1-&
+ cosval*diff1(l)/dista1/dista1+diff1(l)/dista2/dista1-&
+ cosval*diff2(l)/dista2/dista2)-&
+ ene*sss2mingrad1*diffnorm1(l)*sss2min2-&
+ ene*sss2mingrad2*diffnorm2(l)*sss2min1
+
+
+ enddo
+
+ enddo
+! enddo
+!#ifdef DUBUG
+ 21 continue
+! do k1=g_listcatscang_start,g_listcatscang_end
+! print *,"KURNA",g_listcatscangt_start,g_listcatscangt_end
+ do k1=g_listcatscangt_start,g_listcatscangt_end
+ i1=newcontlistcatscangti(k1)
+ j1=newcontlistcatscangtj(k1)
+ itypi=itype(i1,1) !as the first is the protein part
+ itypj=itype(j1,5) !as the second part is always cation
+ if (itypj.eq.6) then
+ ityptranj1=1 !as now only Zn2+ is this needs to be modified for other ions
+ endif
+ if (itypi.eq.16) then
+ ityptrani1=1
+ elseif (itypi.eq.1) then
+ ityptrani1=2
+ elseif (itypi.eq.15) then
+ ityptrani1=3
+ elseif (itypi.eq.17) then
+ ityptrani1=4
+ elseif (itypi.eq.2) then
+ ityptrani1=5
+ else
+ ityptrani1=6
+ endif
+ do l=1,3
+ citemp1(l)=c(l,i1+nres)
+ cjtemp1(l)=c(l,j1)
+ enddo
+ sumvec1=0.0d0
+ simplesum1=0.0d0
+ do l=1,3
+ vecsc1(l)=citemp1(l)-c(l,i1)
+ sumvec1=sumvec1+vecsc1(l)**2
+ simplesum1=simplesum1+vecsc1(l)
+ enddo
+ sumvec1=dsqrt(sumvec1)
+ sumdscvec1=0.0d0
+ do l=1,3
+ dsctemp1(l)=c(l,i1)&
+ +(acatshiftdsc(ityptrani1,ityptranj1))*vecsc1(l)&
+ +bcatshiftdsc(ityptrani1,ityptranj1)*vecsc1(l)/sumvec1
+ dscvec1(l)= &
+ (acatshiftdsc(ityptrani1,ityptranj1))*vecsc1(l)&
+ +bcatshiftdsc(ityptrani1,ityptranj1)*vecsc1(l)/sumvec1
+ sumdscvec1=sumdscvec1+dscvec1(l)**2
+ enddo
+ sumdscvec1=dsqrt(sumdscvec1)
+ do l=1,3
+ dscvecnorm1(l)=dscvec1(l)/sumdscvec1
+ enddo
+ call to_box(dsctemp1(1),dsctemp1(2),dsctemp1(3))
+ call to_box(cjtemp1(1),cjtemp1(2),cjtemp1(3))
+ sdist1=0.0d0
+ do l=1,3
+ diff1(l)=boxshift(dsctemp1(l)-cjtemp1(l),boxx(l))
+ sdist1=sdist1+diff1(l)*diff1(l)
+ enddo
+ dista1=sqrt(sdist1)
+ do l=1,3
+ diffnorm1(l)= diff1(l)/dista1
+ enddo
+ sss2min1=sscale2(dista1,r_cut_ang,1.0d0)
+ sss2mingrad1=sscagrad2(dista1,r_cut_ang,1.0d0)
+ if (ityptrani1.gt.ntrantyp(ityptranj1)) cycle
+!---------------before second loop
+! do k2=k1+1,g_listcatscang_end
+ i2=newcontlistcatscangtk(k1)
+ j2=j1
+! print *,"TUTU3",i1,i2,j1,j2
+ if (i2.eq.i1) cycle
+ if (j2.ne.j1) cycle
+ itypi=itype(i2,1) !as the first is the protein part
+ itypj=itype(j2,5) !as the second part is always cation
+ if (itypj.eq.6) then
+ ityptranj2=1 !as now only Zn2+ is this needs to be modified for other ions
+ endif
+ if (itypi.eq.16) then
+ ityptrani2=1
+ elseif (itypi.eq.1) then
+ ityptrani2=2
+ elseif (itypi.eq.15) then
+ ityptrani2=3
+ elseif (itypi.eq.17) then
+ ityptrani2=4
+ elseif (itypi.eq.2) then
+ ityptrani2=5
+ else
+ ityptrani2=6
+ endif
+ if (ityptrani2.gt.ntrantyp(ityptranj2)) cycle
+ do l=1,3
+ citemp2(l)=c(l,i2+nres)
+ cjtemp2(l)=c(l,j2)
+ enddo
+ sumvec2=0.0d0
+ simplesum2=0.0d0
+ do l=1,3
+ vecsc2(l)=citemp2(l)-c(l,i2)
+ sumvec2=sumvec2+vecsc2(l)**2
+ simplesum2=simplesum2+vecsc2(l)
+ enddo
+ sumvec2=dsqrt(sumvec2)
+ sumdscvec2=0.0d0
+ do l=1,3
+ dsctemp2(l)=c(l,i2)&
+ +(acatshiftdsc(ityptrani2,ityptranj2))*vecsc2(l)&
+ +bcatshiftdsc(ityptrani2,ityptranj2)*vecsc2(l)/sumvec2
+ dscvec2(l)= &
+ (acatshiftdsc(ityptrani2,ityptranj2))*vecsc2(l)&
+ +bcatshiftdsc(ityptrani2,ityptranj2)*vecsc2(l)/sumvec2
+ sumdscvec2=sumdscvec2+dscvec2(l)**2
+ enddo
+ sumdscvec2=dsqrt(sumdscvec2)
+ do l=1,3
+ dscvecnorm2(l)=dscvec2(l)/sumdscvec2
+ enddo
+ call to_box(dsctemp2(1),dsctemp2(2),dsctemp2(3))
+ call to_box(cjtemp2(1),cjtemp2(2),cjtemp2(3))
+ sdist2=0.0d0
+ do l=1,3
+ diff2(l)=boxshift(dsctemp2(l)-cjtemp2(l),boxx(l))
+! diff2(l)=1.0d0
+ sdist2=sdist2+diff2(l)*diff2(l)
+ enddo
+ dista2=sqrt(sdist2)
+ do l=1,3
+ diffnorm2(l)= diff2(l)/dista2
+ mindiffnorm2(l)=-diffnorm2(l)
+ enddo
+! print *,i1,i2,diffnorm2(1)
+ cosom1=scalar(diffnorm1(1),diffnorm2(1))
+ sss2min2=sscale2(dista2,r_cut_ang,1.0d0)
+ sss2mingrad2=sscagrad2(dista2,r_cut_ang,1.0d0)
+
+!---------------- before third loop
+! do k3=g_listcatscang_start,g_listcatscang_end
+ ene=0.0d0
+ i3=newcontlistcatscangtl(k1)
+ j3=j1
+! print *,"TUTU4",i1,i2,i3,j1,j2,j3
+
+ if (i3.eq.i2) cycle
+ if (i3.eq.i1) cycle
+ if (j3.ne.j1) cycle
+ itypi=itype(i3,1) !as the first is the protein part
+ itypj=itype(j3,5) !as the second part is always cation
+ if (itypj.eq.6) then
+ ityptranj3=1 !as now only Zn2+ is this needs to be modified for other ions
+ endif
+ if (itypi.eq.16) then
+ ityptrani3=1
+ elseif (itypi.eq.1) then
+ ityptrani3=2
+ elseif (itypi.eq.15) then
+ ityptrani3=3
+ elseif (itypi.eq.17) then
+ ityptrani3=4
+ elseif (itypi.eq.2) then
+ ityptrani3=5
+ else
+ ityptrani3=6
+ endif
+ if (ityptrani3.gt.ntrantyp(ityptranj3)) cycle
+ do l=1,3
+ citemp3(l)=c(l,i3+nres)
+ cjtemp3(l)=c(l,j3)
+ enddo
+ sumvec3=0.0d0
+ simplesum3=0.0d0
+ do l=1,3
+ vecsc3(l)=citemp3(l)-c(l,i3)
+ sumvec3=sumvec3+vecsc3(l)**2
+ simplesum3=simplesum3+vecsc3(l)
+ enddo
+ sumvec3=dsqrt(sumvec3)
+ sumdscvec3=0.0d0
+ do l=1,3
+ dsctemp3(l)=c(l,i3)&
+ +(acatshiftdsc(ityptrani3,ityptranj3))*vecsc3(l)&
+ +bcatshiftdsc(ityptrani3,ityptranj3)*vecsc3(l)/sumvec3
+ dscvec3(l)= &
+ (acatshiftdsc(ityptrani3,ityptranj3))*vecsc3(l)&
+ +bcatshiftdsc(ityptrani3,ityptranj3)*vecsc3(l)/sumvec3
+ sumdscvec3=sumdscvec3+dscvec3(l)**2
+ enddo
+ sumdscvec3=dsqrt(sumdscvec3)
+ do l=1,3
+ dscvecnorm3(l)=dscvec3(l)/sumdscvec3
+ enddo
+ call to_box(dsctemp3(1),dsctemp3(2),dsctemp3(3))
+ call to_box(cjtemp3(1),cjtemp3(2),cjtemp3(3))
+ sdist3=0.0d0
+ do l=1,3
+ diff3(l)=boxshift(dsctemp3(l)-dsctemp2(l),boxx(l))
+ sdist3=sdist3+diff3(l)*diff3(l)
+ enddo
+ dista3=sqrt(sdist3)
+ do l=1,3
+ diffnorm3(l)= diff3(l)/dista3
+ enddo
+ sdist4=0.0d0
+ do l=1,3
+ diff4(l)=boxshift(dsctemp3(l)-cjtemp2(l),boxx(l))
+! diff2(l)=1.0d0
+ sdist4=sdist4+diff4(l)*diff4(l)
+ enddo
+ dista4=sqrt(sdist4)
+ do l=1,3
+ diffnorm4(l)= diff4(l)/dista4
+ enddo
+
+ sss2min3=sscale2(dista4,r_cut_ang,1.0d0)
+ sss2mingrad3=sscagrad2(dista4,r_cut_ang,1.0d0)
+ sssmintot=sss2min3*sss2min2*sss2min1
+ if (ityptrani3.gt.ntrantyp(ityptranj3)) cycle
+ cosom12=scalar(diffnorm3(1),diffnorm1(1))
+ cosom2=scalar(diffnorm3(1),mindiffnorm2(1))
+ sinom1=dsqrt(1.0d0-cosom1*cosom1)
+ sinom2=dsqrt(1.0d0-cosom2*cosom2)
+ cosphi=cosom12-cosom1*cosom2
+ sinaux=sinom1*sinom2
+ ene=ene+mytschebyshev(1,3,agamacattran(1,ityptrani2,ityptranj2),cosphi,sinaux)
+ call mygradtschebyshev(1,3,agamacattran(1,ityptrani2,ityptranj2)&
+ ,cosphi,sinaux,dephiij,det1t2ij)
+
+ det1ij=-det1t2ij*sinom2*cosom1/sinom1-dephiij*cosom2
+ det2ij=-det1t2ij*sinom1*cosom2/sinom2-dephiij*cosom1
+ facd1=bcatshiftdsc(ityptrani1,ityptranj1)/sumvec1
+ facd2=bcatshiftdsc(ityptrani2,ityptranj2)/sumvec2
+! facd2b=bcatshiftdsc(ityptrani2,ityptranj2)/sumvec3
+ facd3=bcatshiftdsc(ityptrani3,ityptranj3)/sumvec3
+ scal1a=scalar(diffnorm1(1),dc_norm(1,i1+nres))
+ scal1b=scalar(diffnorm2(1),dc_norm(1,i1+nres))
+ scal1c=scalar(diffnorm3(1),dc_norm(1,i1+nres))
+ scal2a=scalar(diffnorm1(1),dc_norm(1,i2+nres))
+ scal2b=scalar(diffnorm2(1),dc_norm(1,i2+nres))
+ scal2c=scalar(diffnorm3(1),dc_norm(1,i2+nres))
+ scal3a=scalar(diffnorm1(1),dc_norm(1,i3+nres))
+ scal3b=scalar(mindiffnorm2(1),dc_norm(1,i3+nres))
+ scal3d=scalar(diffnorm2(1),dc_norm(1,i3+nres))
+ scal3c=scalar(diffnorm3(1),dc_norm(1,i3+nres))
+ scal3e=scalar(diffnorm4(1),dc_norm(1,i3+nres))
+
+
+ do l=1,3
+ pom1=diffnorm1(l)+facd1*(diffnorm1(l)-scal1a*dc_norm(l,i1+nres))
+ pom2=diffnorm2(l)+facd2*(diffnorm2(l)-scal2b*dc_norm(l,i2+nres))
+ pom3=diffnorm4(l)+facd3*(diffnorm4(l)-scal3e*dc_norm(l,i3+nres))
+
+ gradcatangc(l,i1)=gradcatangc(l,i1)&
+ +det1ij*sssmintot*(diff2(l)-diffnorm1(l)*cosom1*dista2)/(dista2*dista1)+&
+ dephiij*sssmintot*(diff3(l)-diffnorm1(l)*cosom12*dista3)/(dista3*dista1)&
+ +ene*sss2mingrad1*diffnorm1(l)*sss2min2*sss2min3
+
+
+ gradcatangc(l,i2)=gradcatangc(l,i2)+(&
+ det1ij*(diff1(l)-diffnorm2(l)*cosom1*dista1)/(dista2*dista1)+&
+ det2ij*(-diff3(l)+mindiffnorm2(l)*cosom2*dista3)/(dista3*dista2)&
+ -det2ij*(-diff2(l)-diffnorm3(l)*cosom2*dista2)/(dista3*dista2)&
+ -dephiij*(diff1(l)-diffnorm3(l)*cosom12*dista1)/(dista3*dista1))*sssmintot&
+ +ene*sss2mingrad2*diffnorm2(l)*sss2min1*sss2min3
+
+
+
+ gradcatangc(l,i3)=gradcatangc(l,i3)&
+ +det2ij*(-diff2(l)-diffnorm3(l)*cosom2*dista2)/(dista3*dista2)*sssmintot&
+ +dephiij*(diff1(l)-diffnorm3(l)*cosom12*dista1)/(dista3*dista1)*sssmintot&
+ +ene*sss2mingrad3*diffnorm4(l)*sss2min1*sss2min2
+
+
+ gradcatangc(l,j1)=gradcatangc(l,j1)-&
+ sssmintot*(det1ij*(diff2(l)-diffnorm1(l)*cosom1*dista2)/(dista2*dista1)+&
+ dephiij*(diff3(l)-diffnorm1(l)*cosom12*dista3)/(dista3*dista1))&
+ -(det1ij*(diff1(l)-diffnorm2(l)*cosom1*dista1)/(dista1*dista2)+&
+ det2ij*(-diff3(l)+mindiffnorm2(l)*cosom2*dista3)/(dista3*dista2))*sssmintot&
+ -ene*sss2mingrad1*diffnorm1(l)*sss2min2*sss2min3&
+ -ene*sss2mingrad2*diffnorm2(l)*sss2min1*sss2min3&
+ -ene*sss2mingrad3*diffnorm4(l)*sss2min1*sss2min2
+
+
+ gradcatangx(l,i1)=gradcatangx(l,i1)+(det1ij/(dista2*dista1)*&
+ (acatshiftdsc(ityptrani1,ityptranj1)*diff2(l)+&
+ facd1*(diff2(l)-scal1b*dc_norm(l,i1+nres)*dista2)-&
+ cosom1*dista2/dista1*&
+ (acatshiftdsc(ityptrani1,ityptranj1)*diff1(l)+&
+ facd1*(diff1(l)-scal1a*dc_norm(l,i1+nres)*dista1)))&
+ +dephiij/(dista3*dista1)*&
+ (acatshiftdsc(ityptrani1,ityptranj1)*diff3(l)+&
+ facd1*(diff3(l)-scal1c*dc_norm(l,i1+nres)*dista3)-&
+ cosom12*dista3/dista1*&
+ (acatshiftdsc(ityptrani1,ityptranj1)*diff1(l)+&
+ facd1*(diff1(l)-scal1a*dc_norm(l,i1+nres)*dista1))))*sssmintot&
+ +ene*sss2mingrad1*sss2min2*sss2min3*(pom1+&
+ diffnorm1(l)*(acatshiftdsc(ityptrani1,ityptranj1)-1.0d0))
+
+
+ gradcatangx(l,i3)=gradcatangx(l,i3)+(&
+ det2ij/(dista3*dista2)*&
+ (acatshiftdsc(ityptrani3,ityptranj3)*(-diff2(l))+&
+ facd3*(-diff2(l)-scal3b*dc_norm(l,i3+nres)*dista2)-&
+ cosom2*dista2/dista3*&
+ (acatshiftdsc(ityptrani3,ityptranj3)*diff3(l)+&
+ facd3*(diff3(l)-scal3c*dc_norm(l,i3+nres)*dista3)))&
+ +dephiij/(dista3*dista1)*&
+ (acatshiftdsc(ityptrani3,ityptranj3)*diff1(l)+&
+ facd3*(diff1(l)-scal3a*dc_norm(l,i3+nres)*dista1)-&
+ cosom12*dista1/dista3*&
+ (acatshiftdsc(ityptrani3,ityptranj3)*diff3(l)+&
+ facd3*(diff3(l)-scal3c*dc_norm(l,i3+nres)*dista3))))*sssmintot&
+ +ene*sss2mingrad3*sss2min2*sss2min1*(pom3+&
+ diffnorm4(l)*(acatshiftdsc(ityptrani3,ityptranj3)-1.0d0))
+
+
+ gradcatangx(l,i2)=gradcatangx(l,i2)+(&!
+ det1ij/(dista2*dista1)*&!
+ (acatshiftdsc(ityptrani2,ityptranj2)*diff1(l)&!
+ +facd2*(diff1(l)-scal2a*dc_norm(l,i2+nres)*dista1)&
+ -cosom1*dista1/dista2*&!
+ (acatshiftdsc(ityptrani2,ityptranj2)*diff2(l)+&!
+ facd2*(diff2(l)-scal2b*dc_norm(l,i2+nres)*dista2)))+&
+ det2ij/(dista3*dista2)*&!
+ (acatshiftdsc(ityptrani2,ityptranj2)*diff2(l)+&!
+ facd2*(diff2(l)-scal2b*dc_norm(l,i2+nres)*dista2)&
+ -(acatshiftdsc(ityptrani2,ityptranj2)*diff3(l)+&!
+ facd2*(diff3(l)-scal2c*dc_norm(l,i2+nres)*dista3))&
+ -cosom2*dista3/dista2*&!
+ (acatshiftdsc(ityptrani2,ityptranj2)*diff2(l)+&!
+ facd2*(diff2(l)-scal2b*dc_norm(l,i2+nres)*dista2))&
+ +cosom2*dista2/dista3*&!
+ (acatshiftdsc(ityptrani2,ityptranj2)*diff3(l)+&!
+ facd2*(diff3(l)-scal2c*dc_norm(l,i2+nres)*dista3)))&
+ +dephiij/(dista3*dista1)*&!
+ (-(acatshiftdsc(ityptrani2,ityptranj2)*diff1(l)+&!
+ facd2*(diff1(l)-scal2a*dc_norm(l,i2+nres)*dista1))+&
+ cosom12*dista1/dista3*&!
+ (acatshiftdsc(ityptrani2,ityptranj2)*diff3(l)+&!
+ facd2*(diff3(l)-scal2c*dc_norm(l,i2+nres)*dista3))))*sssmintot&
+ +ene*sss2mingrad2*sss2min3*sss2min1*(pom2+&
+ diffnorm2(l)*(acatshiftdsc(ityptrani2,ityptranj2)-1.0d0))
+
+
+ enddo
+! print *,i1,i2,i3,j1,j2,j3,"tors",ene,sinaux,cosphi
+! print *,"param",agamacattran(1,ityptrani2,ityptranj2),ityptranj2,ityptrani2
+ ecation_protang=ecation_protang+ene*sssmintot
+ enddo
+! enddo
+! enddo
+!#endif
+ return
+ end subroutine
+!--------------------------------------------------------------------------
+!c------------------------------------------------------------------------------
+ double precision function mytschebyshev(m,n,x,y,yt)
+ implicit none
+ integer i,m,n
+ double precision x(n),y,yt,yy(0:100),aux
+!c Tschebyshev polynomial in y multiplied by sin(t1)sin(t2) (yt).
+!c Note that the first term is omitted
+!c m=0: the constant term is included
+!c m=1: the constant term is not included
+ yy(0)=1.0d0
+ yy(1)=y
+ do i=2,n
+ yy(i)=2*yy(1)*yy(i-1)-yy(i-2)*yt*yt
+ enddo
+ aux=0.0d0
+ do i=m,n
+ aux=aux+x(i)*yy(i)
+ enddo
+!c print *,(yy(i),i=1,n)
+ mytschebyshev=aux
+ return
+ end function
+!C--------------------------------------------------------------------------
+!C--------------------------------------------------------------------------
+ subroutine mygradtschebyshev(m,n,x,y,yt,fy,fyt)
+ implicit none
+ integer i,m,n
+ double precision x(n+1),y,yt,fy,fyt,yy(0:100),yb(0:100), &
+ ybt(0:100)
+!c Derivative of Tschebyshev polynomial in y multiplied by sin(t1)sin(t2) (yt).
+!c Note that the first term is omitted
+!c m=0: the constant term is included
+!c m=1: the constant term is not included
+ yy(0)=1.0d0
+ yy(1)=y
+ yb(0)=0.0d0
+ yb(1)=1.0d0
+ ybt(0)=0.0d0
+ ybt(1)=0.0d0
+ do i=2,n
+ yy(i)=2*yy(1)*yy(i-1)-yy(i-2)*yt*yt
+ yb(i)=2*yy(i-1)+2*yy(1)*yb(i-1)-yb(i-2)*yt*yt
+ ybt(i)=2*yy(1)*ybt(i-1)-ybt(i-2)*yt*yt-2*yy(i-2)*yt
+ enddo
+ fy=0.0d0
+ fyt=0.0d0
+ do i=m,n
+ fy=fy+x(i)*yb(i)
+ fyt=fyt+x(i)*ybt(i)
+ enddo
+ return
+ end subroutine
+
!--------------------------------------------------------------------------
end module energy
! print *,i,vbld(i),"vbld(i)"
vbld_inv(i)=1.0d0/vbld(i)
vbld(nres+i)=dist(nres+i,i)
- if ((itype(i,1).ne.10).and.(molnum(i).ne.5)) then
+ if ((itype(i,1).ne.10).and.(molnum(i).lt.4)) then
vbld_inv(nres+i)=1.0d0/vbld(nres+i)
else
vbld_inv(nres+i)=0.0d0
do ires=1,ioverlap_last
i=ioverlap(ires)
iti=iabs(itype(i,1))
- if ((iti.ne.10).and.(molnum(i).ne.5).and.(iti.ne.ntyp1)) then
+ if ((iti.ne.10).and.(molnum(i).lt.3).and.(iti.ne.ntyp1)) then
nsi=0
fail=.true.
do while (fail.and.nsi.le.maxsi)
integer :: total_ints,lower_bound,upper_bound,nint
integer,dimension(0:nfgtasks) :: int4proc,sint4proc !(0:max_fg_procs)
integer :: i,nexcess
+ if (total_ints.le.0) then
+ lower_bound=1
+ upper_bound=0
+ return
+ endif
nint=total_ints/nfgtasks
do i=1,nfgtasks
int4proc(i-1)=nint
+gloc(nres-2,icg)*dtheta(j,1,3)
! write(iout,*) "pierwszy gcart", gcart(j,2)
if ((itype(2,1).ne.10).and.&
- (itype(2,molnum(2)).ne.ntyp1_molec(molnum(2)).and.(molnum(2).ne.5))) then
+ (itype(2,molnum(2)).ne.ntyp1_molec(molnum(2)).and.(molnum(2).lt.3))) then
gcart(j,1)=gcart(j,1)+gloc(ialph(2,1),icg)*dalpha(j,1,2)+ &
gloc(ialph(2,1)+nside,icg)*domega(j,1,2)
endif
gcart(j,2)=gcart(j,2)+gloc(1,icg)*dphi(j,2,4)+ &
gloc(nres-2,icg)*dtheta(j,2,3)+gloc(nres-1,icg)*dtheta(j,1,4)
! write(iout,*) "drugi gcart", gcart(j,2)
- if((itype(2,1).ne.10).and.(molnum(2).ne.5)) then
+ if((itype(2,1).ne.10).and.(molnum(2).lt.3)) then
gcart(j,2)=gcart(j,2)+gloc(ialph(2,1),icg)*dalpha(j,2,2)+ &
gloc(ialph(2,1)+nside,icg)*domega(j,2,2)
endif
+gloc(i-1,icg)*dphi(j,2,i+2)+ &
gloc(i,icg)*dphi(j,1,i+3)+gloc(nres+i-4,icg)*dtheta(j,2,i+1)+ &
gloc(nres+i-3,icg)*dtheta(j,1,i+2)
- if((itype(i,1).ne.10).and.(molnum(nres-1).ne.5)) then
+ if((itype(i,1).ne.10).and.(molnum(nres-1).lt.3)) then
gcart(j,i)=gcart(j,i)+gloc(ialph(i,1),icg)*dalpha(j,2,i)+ &
gloc(ialph(i,1)+nside,icg)*domega(j,2,i)
endif
dphi(j,3,nres-1)+gloc(nres-3,icg)*dphi(j,2,nres) &
+gloc(2*nres-6,icg)* &
dtheta(j,2,nres-1)+gloc(2*nres-5,icg)*dtheta(j,1,nres)
- if((itype(nres-2,1).ne.10).and.(molnum(nres-1).ne.5)) then
+ if((itype(nres-2,1).ne.10).and.(molnum(nres-1).lt.3)) then
gcart(j,nres-2)=gcart(j,nres-2)+gloc(ialph(nres-2,1),icg)* &
dalpha(j,2,nres-2)+gloc(ialph(nres-2,1)+nside,icg)* &
domega(j,2,nres-2)
endif
- if((itype(nres-1,1).ne.10).and.(molnum(nres-1).ne.5)) then
+ if((itype(nres-1,1).ne.10).and.(molnum(nres-1).lt.3)) then
gcart(j,nres-2)=gcart(j,nres-2)+gloc(ialph(nres-1,1),icg)* &
dalpha(j,1,nres-1)+gloc(ialph(nres-1,1)+nside,icg)* &
domega(j,1,nres-1)
!
!#endif
!#undef DEBUG
- if((itype(nres-1,1).ne.10).and.(molnum(nres-1).ne.5)) then
+ if((itype(nres-1,1).ne.10).and.(molnum(nres-1).lt.3)) then
gcart(j,nres-1)=gcart(j,nres-1)+gloc(ialph(nres-1,1),icg)* &
dalpha(j,2,nres-1)+gloc(ialph(nres-1,1)+nside,icg)* &
domega(j,2,nres-1)
do i=2,nres-1
if(itype(i,1).ne.10 .and. &
itype(i,molnum(i)).ne.ntyp1_molec(molnum(i)).and.&
- (molnum(i).ne.5)) then
+ (molnum(i).lt.3)) then
do j=1,3
gxcart(j,i)=gxcart(j,i)+gloc(ialph(i,1),icg)*dalpha(j,3,i) &
+gloc(ialph(i,1)+nside,icg)*domega(j,3,i)
if (nres.lt.2) return
if ((nres.lt.3).and.(itype(1,1).eq.10)) return
if ((itype(1,1).ne.10).and. &
- (itype(1,molnum(1)).ne.ntyp1_molec(molnum(1))).and.(molnum(1).ne.5)) then
+ (itype(1,molnum(1)).ne.ntyp1_molec(molnum(1))).and.(molnum(1).lt.3)) then
do j=1,3
!c Derviative was calculated for oposite vector of side chain therefore
! there is "-" sign before gloc_sc
gcart(j,1)=gcart(j,1)+gloc_sc(1,0,icg)* &
dtauangle(j,1,2,3)
if ((itype(2,1).ne.10).and. &
- (itype(2,molnum(2)).ne.ntyp1_molec(molnum(2))).and.(molnum(2).ne.5)) then
+ (itype(2,molnum(2)).ne.ntyp1_molec(molnum(2))).and.(molnum(2).lt.3)) then
gxcart(j,1)= gxcart(j,1) &
-gloc_sc(3,0,icg)*dtauangle(j,3,1,3)
gcart(j,1)=gcart(j,1)+gloc_sc(3,0,icg)* &
! Calculating the remainder of dE/ddc2
do j=1,3
if((itype(2,1).ne.10).and. &
- (itype(2,molnum(2)).ne.ntyp1_molec(molnum(2)).and.(molnum(2).ne.5))) then
+ (itype(2,molnum(2)).ne.ntyp1_molec(molnum(2)).and.(molnum(2).lt.3))) then
if ((itype(1,1).ne.10).and.&
- ((itype(1,molnum(1)).ne.ntyp1_molec(molnum(1)))).and.(molnum(1).ne.5))&
+ ((itype(1,molnum(1)).ne.ntyp1_molec(molnum(1)))).and.(molnum(1).lt.3))&
gxcart(j,2)=gxcart(j,2)+ &
gloc_sc(3,0,icg)*dtauangle(j,3,3,3)
- if ((itype(3,1).ne.10).and.(nres.ge.3).and.(itype(3,molnum(3)).ne.ntyp1_molec(3)).and.molnum(3).ne.5) &
+ if ((itype(3,1).ne.10).and.(nres.ge.3).and.(itype(3,molnum(3)).ne.ntyp1_molec(3)).and.molnum(3).lt.3) &
then
gxcart(j,2)=gxcart(j,2)-gloc_sc(3,1,icg)*dtauangle(j,3,1,4)
!c the - above is due to different vector direction
endif
endif
if ((itype(1,1).ne.10).and.&
- (itype(1,molnum(1)).ne.ntyp1_molec(molnum(1))).and.(molnum(1).ne.5)) then
+ (itype(1,molnum(1)).ne.ntyp1_molec(molnum(1))).and.(molnum(1).lt.3)) then
gcart(j,2)=gcart(j,2)+gloc_sc(1,0,icg)*dtauangle(j,1,3,3)
! write(iout,*) gloc_sc(1,0,icg),dtauangle(j,1,3,3)
endif
- if ((itype(3,1).ne.10).and.(nres.ge.3).and.(molnum(3).ne.5)) then
+ if ((itype(3,1).ne.10).and.(nres.ge.3).and.(molnum(3).lt.3)) then
gcart(j,2)=gcart(j,2)+gloc_sc(2,1,icg)*dtauangle(j,2,2,4)
! write(iout,*) gloc_sc(2,1,icg),dtauangle(j,2,2,4)
endif
- if ((itype(4,1).ne.10).and.(nres.ge.4).and.(molnum(4).ne.5)) then
+ if ((itype(4,1).ne.10).and.(nres.ge.4).and.(molnum(4).lt.3)) then
gcart(j,2)=gcart(j,2)+gloc_sc(2,2,icg)*dtauangle(j,2,1,5)
! write(iout,*) gloc_sc(2,2,icg),dtauangle(j,2,1,5)
endif
do j=1,3
! write(iout,*) "before", gcart(j,i)
if ((itype(i,1).ne.10).and.&
- (itype(i,molnum(i)).ne.ntyp1_molec(molnum(i))).and.(molnum(i).ne.5)) then
+ (itype(i,molnum(i)).ne.ntyp1_molec(molnum(i))).and.(molnum(i).lt.3)) then
gxcart(j,i)=gxcart(j,i)+gloc_sc(2,i-2,icg) &
*dtauangle(j,2,3,i+1) &
-gloc_sc(1,i-1,icg)*dtauangle(j,1,1,i+2)
! if (itype(i+1,1).ne.10) then
if ((itype(i+1,1).ne.10).and.&
(itype(i+1,molnum(i+1)).ne.ntyp1_molec(molnum(i+1))).and.&
- (molnum(i+1).ne.5)) then
+ (molnum(i+1).lt.3)) then
gxcart(j,i)=gxcart(j,i)-gloc_sc(3,i-1,icg) &
*dtauangle(j,3,1,i+2)
gcart(j,i)=gcart(j,i)+gloc_sc(3,i-1,icg) &
! if (itype(i-1,1).ne.10) then
if ((itype(i-1,1).ne.10).and.&
(itype(i-1,molnum(i-1)).ne.ntyp1_molec(molnum(i-1))).and.&
- (molnum(i-1).ne.5)) then
+ (molnum(i-1).lt.3)) then
gcart(j,i)=gcart(j,i)+gloc_sc(1,i-2,icg)* &
dtauangle(j,1,3,i+1)
endif
! if (itype(i+1,1).ne.10) then
if ((itype(i+1,1).ne.10).and.&
(itype(i+1,molnum(i+1)).ne.ntyp1_molec(molnum(i+1)))&
- .and. (molnum(i+1).ne.5)) then
+ .and. (molnum(i+1).lt.3)) then
gcart(j,i)=gcart(j,i)+gloc_sc(2,i-1,icg)* &
dtauangle(j,2,2,i+2)
! write(iout,*) "numer",i,gloc_sc(2,i-1,icg),
endif
! if (itype(i+2,1).ne.10) then
if ((itype(i+2,1).ne.10).and.&
- (itype(i+2,molnum(i+2)).ne.ntyp1_molec(molnum(i+2))).and.(molnum(i+2).ne.5)) then
+ (itype(i+2,molnum(i+2)).ne.ntyp1_molec(molnum(i+2))).and.(molnum(i+2).lt.3)) then
gcart(j,i)=gcart(j,i)+gloc_sc(2,i,icg)* &
dtauangle(j,2,1,i+3)
endif
if(nres.ge.4) then
do j=1,3
if ((itype(nres-1,1).ne.10).and.&
- (itype(nres-1,molnum(nres-1)).ne.ntyp1_molec(molnum(nres-1))).and.(molnum(nres-1).ne.5)) then
+ (itype(nres-1,molnum(nres-1)).ne.ntyp1_molec(molnum(nres-1))).and.(molnum(nres-1).lt.3)) then
gxcart(j,nres-1)=gxcart(j,nres-1)+gloc_sc(2,nres-3,icg) &
*dtauangle(j,2,3,nres)
! write (iout,*) "gxcart(nres-1)", gloc_sc(2,nres-3,icg),
! & dtauangle(j,2,3,nres), gxcart(j,nres-1)
! if (itype(nres-2,1).ne.10) then
if ((itype(nres-2,1).ne.10).and.&
- (itype(nres-2,molnum(nres-2)).ne.ntyp1_molec(molnum(nres-2))).and.(molnum(nres-2).ne.5)) then
+ (itype(nres-2,molnum(nres-2)).ne.ntyp1_molec(molnum(nres-2))).and.(molnum(nres-2).lt.3)) then
gxcart(j,nres-1)=gxcart(j,nres-1)+gloc_sc(3,nres-3,icg) &
*dtauangle(j,3,3,nres)
endif
if ((itype(nres,1).ne.10).and.&
- (itype(nres,molnum(nres)).ne.ntyp1_molec(molnum(nres))).and.(molnum(nres).ne.5)) then
+ (itype(nres,molnum(nres)).ne.ntyp1_molec(molnum(nres))).and.(molnum(nres).lt.3)) then
gxcart(j,nres-1)=gxcart(j,nres-1)-gloc_sc(3,nres-2,icg) &
*dtauangle(j,3,1,nres+1)
gcart(j,nres-1)=gcart(j,nres-1)+gloc_sc(3,nres-2,icg) &
endif
endif
if ((itype(nres-2,1).ne.10).and.&
- (itype(nres-2,molnum(nres-2)).ne.ntyp1_molec(molnum(nres-2))).and.(molnum(nres-2).ne.5)) then
+ (itype(nres-2,molnum(nres-2)).ne.ntyp1_molec(molnum(nres-2))).and.(molnum(nres-2).lt.3)) then
gcart(j,nres-1)=gcart(j,nres-1)+gloc_sc(1,nres-3,icg)* &
dtauangle(j,1,3,nres)
endif
- if ((itype(nres,1).ne.10).and.(itype(nres,molnum(nres)).ne.ntyp1_molec(molnum(nres))).and.(molnum(nres).ne.5)) then
+ if ((itype(nres,1).ne.10).and.(itype(nres,molnum(nres)).ne.ntyp1_molec(molnum(nres))).and.(molnum(nres).lt.3)) then
gcart(j,nres-1)=gcart(j,nres-1)+gloc_sc(2,nres-2,icg)* &
dtauangle(j,2,2,nres+1)
! write (iout,*) "gcart(nres-1)", gloc_sc(2,nres-2,icg),
endif
! Settind dE/ddnres
if ((nres.ge.3).and.(itype(nres,1).ne.10).and. &
- (itype(nres,molnum(nres)).ne.ntyp1_molec(molnum(nres))).and.(molnum(nres).ne.5))then
+ (itype(nres,molnum(nres)).ne.ntyp1_molec(molnum(nres))).and.(molnum(nres).lt.3))then
do j=1,3
gxcart(j,nres)=gxcart(j,nres)+gloc_sc(3,nres-2,icg) &
*dtauangle(j,3,3,nres+1)+gloc_sc(2,nres-2,icg) &
!-----------------------------------------------------------------------------
subroutine returnbox
integer :: allareout,i,j,k,nojumpval,chain_beg,mnum
- integer :: chain_end,ireturnval
- real*8 :: difference
+ integer :: chain_end,ireturnval,idum,mnumi1
+ real*8 :: difference,xi,boxsize,x,xtemp,box2shift
+ real(kind=8),dimension(3) :: boxx
+ real(kind=8),dimension(3,100) :: xorg
+ integer,dimension(100) :: posdummy
+
!C change suggested by Ana - end
j=1
chain_beg=1
-!C do i=1,nres
-!C write(*,*) 'initial', i,j,c(j,i)
-!C enddo
+ boxx(1)=boxxsize
+ boxx(2)=boxysize
+ boxx(3)=boxzsize
+ idum=0
+! if(me.eq.king.or..not.out1file) then
+! do i=1,nres
+! write(iout,'(a6,2i3,6f9.3)') 'initial', i,j,(c(j,i),j=1,3),(c(j,i+nres),j=1,3)
+! enddo
+! endif
!C change suggested by Ana - begin
allareout=1
+ chain_end=0
!C change suggested by Ana -end
- do i=1,nres-1
- mnum=molnum(i)
- if ((itype(i,mnum).eq.ntyp1_molec(mnum))&
- .and.(itype(i+1,mnum).eq.ntyp1_molec(mnum))) then
- chain_end=i
- if (allareout.eq.1) then
- ireturnval=int(c(j,i)/boxxsize)
- if (c(j,i).le.0) ireturnval=ireturnval-1
- do k=chain_beg,chain_end
- c(j,k)=c(j,k)-ireturnval*boxxsize
- c(j,k+nres)=c(j,k+nres)-ireturnval*boxxsize
- enddo
-!C Suggested by Ana
- if (chain_beg.eq.1) &
- dc_old(1,0)=dc_old(1,0)-ireturnval*boxxsize
-!C Suggested by Ana -end
- endif
- chain_beg=i+1
- allareout=1
- else
- if (int(c(j,i)/boxxsize).eq.0) allareout=0
- endif
- enddo
- if (allareout.eq.1) then
- ireturnval=int(c(j,i)/boxxsize)
- if (c(j,i).le.0) ireturnval=ireturnval-1
- do k=chain_beg,nres
- c(j,k)=c(j,k)-ireturnval*boxxsize
- c(j,k+nres)=c(j,k+nres)-ireturnval*boxxsize
- enddo
- endif
-!C NO JUMP
-!C do i=1,nres
-!C write(*,*) 'befor no jump', i,j,c(j,i)
-!C enddo
- nojumpval=0
- do i=2,nres
- mnum=molnum(i)
- if (itype(i,mnum).eq.ntyp1_molec(mnum)&
- .and. itype(i-1,mnum).eq.ntyp1_molec(mnum)) then
- difference=abs(c(j,i-1)-c(j,i))
-!C print *,'diff', difference
- if (difference.gt.boxxsize/2.0) then
- if (c(j,i-1).gt.c(j,i)) then
- nojumpval=1
- else
- nojumpval=-1
- endif
- else
- nojumpval=0
- endif
- endif
- c(j,i)=c(j,i)+nojumpval*boxxsize
- c(j,i+nres)=c(j,i+nres)+nojumpval*boxxsize
+ do i=1,nres
+ mnum=molnum(i)
+ if (itype(i,mnum).eq.ntyp1_molec(mnum)) then
+ idum=idum+1
+ posdummy(idum)=i
+ if (i.ne.nres) then
+ mnumi1=molnum(i+1)
+ if ((itype(i+1,mnum).eq.ntyp1_molec(mnum)).or.(mnum.ne.mnumi1)) then
+ do j=1,3
+ xorg(j,idum)=c(j,i)-c(j,i-1)
enddo
- nojumpval=0
- do i=2,nres
- mnum=molnum(i)
- if (itype(i,mnum).eq.ntyp1_molec(mnum) .and. itype(i-1,mnum).eq.ntyp1_molec(mnum)) then
- difference=abs(c(j,i-1)-c(j,i))
- if (difference.gt.boxxsize/2.0) then
- if (c(j,i-1).gt.c(j,i)) then
- nojumpval=1
- else
- nojumpval=-1
- endif
- else
- nojumpval=0
- endif
- endif
- c(j,i)=c(j,i)+nojumpval*boxxsize
- c(j,i+nres)=c(j,i+nres)+nojumpval*boxxsize
+ else
+ do j=1,3
+ xorg(j,idum)=c(j,i)-c(j,i+1)
enddo
-
-!C do i=1,nres
-!C write(*,*) 'after no jump', i,j,c(j,i)
-!C enddo
-
-!C NOW Y dimension
-!C suggesed by Ana begins
- allareout=1
- j=2
- chain_beg=1
- do i=1,nres-1
- mnum=molnum(i)
- if ((itype(i,mnum).eq.ntyp1_molec(mnum))&
- .and.(itype(i+1,mnum).eq.ntyp1_molec(mnum))) then
- chain_end=i
- if (allareout.eq.1) then
- ireturnval=int(c(j,i)/boxysize)
- if (c(j,i).le.0) ireturnval=ireturnval-1
- do k=chain_beg,chain_end
- c(j,k)=c(j,k)-ireturnval*boxysize
- c(j,k+nres)=c(j,k+nres)-ireturnval*boxysize
- enddo
-!C Suggested by Ana
- if (chain_beg.eq.1) &
- dc_old(1,0)=dc_old(1,0)-ireturnval*boxxsize
-!C Suggested by Ana -end
- endif
- chain_beg=i+1
- allareout=1
+ endif
else
- if (int(c(j,i)/boxysize).eq.0) allareout=0
+ do j=1,3
+ xorg(j,idum)=c(j,i)-c(j,i-1)
+ enddo
+ endif
endif
enddo
- if (allareout.eq.1) then
- ireturnval=int(c(j,i)/boxysize)
- if (c(j,i).le.0) ireturnval=ireturnval-1
- do k=chain_beg,nres
- c(j,k)=c(j,k)-ireturnval*boxysize
- c(j,k+nres)=c(j,k+nres)-ireturnval*boxysize
- enddo
+ 12 continue
+ do i=1,nres
+ mnum=molnum(i)
+ if (molnum(i).ge.1) then
+ if (i.le.3) then
+ k=2
+ else
+ if (itype(i,mnum).ne.ntyp1_molec(mnum)) then
+ k=k+1
endif
- nojumpval=0
- do i=2,nres
- mnum=molnum(i)
- if (itype(i,mnum).eq.ntyp1_molec(mnum)&
- .and. itype(i-1,mnum).eq.ntyp1_molec(mnum)) then
- difference=abs(c(j,i-1)-c(j,i))
- if (difference.gt.boxysize/2.0) then
- if (c(j,i-1).gt.c(j,i)) then
- nojumpval=1
- else
- nojumpval=-1
- endif
- else
- nojumpval=0
- endif
- endif
- c(j,i)=c(j,i)+nojumpval*boxysize
- c(j,i+nres)=c(j,i+nres)+nojumpval*boxysize
+ endif
+! print *,"tu2",i,k
+ if (itype(k,mnum).eq.ntyp1_molec(mnum)) k=k+1
+ if (itype(k,mnum).eq.ntyp1_molec(mnum)) k=k+1
+! print *,"tu2",i,k
+
+ do j=1,3
+ c(j,i)=dmod(c(j,i),boxx(j))
+! if (c(1,i).lt.0) c(1,i)=c(1,i)+boxxsize
+ x=c(j,i)-c(j,k)
+! print *,"return box,before wrap",c(1,i)
+ boxsize=boxx(j)
+ xtemp=dmod(x,boxsize)
+ if (dabs(xtemp-boxsize).lt.dabs(xtemp)) then
+ box2shift=xtemp-boxsize
+ else if (dabs(xtemp+boxsize).lt.dabs(xtemp)) then
+ box2shift=xtemp+boxsize
+ else
+ box2shift=xtemp
+ endif
+ xi=box2shift
+! print *,c(1,2),xi,xtemp,box2shift
+ c(j,i)=c(j,k)+xi
enddo
- nojumpval=0
- do i=2,nres
- mnum=molnum(i)
- if (itype(i,mnum).eq.ntyp1_molec(mnum)&
- .and. itype(i-1,mnum).eq.ntyp1) then
- difference=abs(c(j,i-1)-c(j,i))
- if (difference.gt.boxysize/2.0) then
- if (c(j,i-1).gt.c(j,i)) then
- nojumpval=1
- else
- nojumpval=-1
- endif
- else
- nojumpval=0
- endif
- endif
- c(j,i)=c(j,i)+nojumpval*boxysize
- c(j,i+nres)=c(j,i+nres)+nojumpval*boxysize
+ do j=1,3
+ c(j,i+nres)=dmod(c(j,i+nres),boxx(j))
+! if (c(1,i).lt.0) c(1,i)=c(1,i)+boxxsize
+ x=c(j,i+nres)-c(j,i)
+! print *,"return box,before wrap",c(1,i)
+ boxsize=boxx(j)
+ xtemp=dmod(x,boxsize)
+ if (dabs(xtemp-boxsize).lt.dabs(xtemp)) then
+ box2shift=xtemp-boxsize
+ else if (dabs(xtemp+boxsize).lt.dabs(xtemp)) then
+ box2shift=xtemp+boxsize
+ else
+ box2shift=xtemp
+ endif
+ xi=box2shift
+! print *,c(1,2),xi,xtemp,box2shift
+ c(j,i+nres)=c(j,i)+xi
enddo
-!C Now Z dimension
-!C Suggested by Ana -begins
- allareout=1
-!C Suggested by Ana -ends
- j=3
- chain_beg=1
- do i=1,nres-1
- mnum=molnum(i)
- if ((itype(i,mnum).eq.ntyp1_molec(mnum))&
- .and.(itype(i+1,mnum).eq.ntyp1_molec(mnum))) then
- chain_end=i
- if (allareout.eq.1) then
- ireturnval=int(c(j,i)/boxysize)
- if (c(j,i).le.0) ireturnval=ireturnval-1
- do k=chain_beg,chain_end
- c(j,k)=c(j,k)-ireturnval*boxzsize
- c(j,k+nres)=c(j,k+nres)-ireturnval*boxzsize
- enddo
-!C Suggested by Ana
- if (chain_beg.eq.1) dc_old(1,0)=dc_old(1,0)-ireturnval*boxxsize
-!C Suggested by Ana -end
- endif
- chain_beg=i+1
- allareout=1
- else
- if (int(c(j,i)/boxzsize).eq.0) allareout=0
endif
enddo
- if (allareout.eq.1) then
- ireturnval=int(c(j,i)/boxzsize)
- if (c(j,i).le.0) ireturnval=ireturnval-1
- do k=chain_beg,nres
- c(j,k)=c(j,k)-ireturnval*boxzsize
- c(j,k+nres)=c(j,k+nres)-ireturnval*boxzsize
+ do i=1,idum
+ k=posdummy(i)
+ mnum=molnum(k)
+ if(me.eq.king.or..not.out1file) then
+ write(iout,*),"posdummy",i,k,(xorg(j,i),j=1,3)
+ endif
+! do j=1,3
+! if (dabs(xorg(j,i)).gt.boxx(j))then
+! x=xorg(j,i)
+! boxsize=boxx(j)
+! xtemp=dmod(x,boxsize)
+! if (dabs(-boxsize).lt.dabs(xtemp)) then
+! box2shift=xtemp-boxsize
+! else if (dabs(xtemp+boxsize).lt.dabs(xtemp)) then
+! box2shift=xtemp+boxsize
+!! else
+! box2shift=xtemp
+! endif
+! xorg(j,i)=box2shift
+! endif
+! enddo
+ if (k.eq.nres) then
+ do j=1,3
+ c(j,k)=c(j,k-1)+xorg(j,i)
+ enddo
+ else
+ mnumi1=molnum(k+1)
+ if ((itype(k+1,mnum).eq.ntyp1_molec(mnum)).or.(mnum.ne.mnumi1)) then
+ do j=1,3
+ c(j,k)=c(j,k-1)+xorg(j,i)
+ enddo
+ else
+ do j=1,3
+ c(j,k)=c(j,k+1)+xorg(j,i)
enddo
- endif
- nojumpval=0
- do i=2,nres
- mnum=molnum(i)
- if (itype(i,mnum).eq.ntyp1_molec(mnum) .and. itype(i-1,mnum).eq.ntyp1_molec(mnum)) then
- difference=abs(c(j,i-1)-c(j,i))
- if (difference.gt.(boxzsize/2.0)) then
- if (c(j,i-1).gt.c(j,i)) then
- nojumpval=1
- else
- nojumpval=-1
- endif
- else
- nojumpval=0
- endif
- endif
- c(j,i)=c(j,i)+nojumpval*boxzsize
- c(j,i+nres)=c(j,i+nres)+nojumpval*boxzsize
- enddo
- nojumpval=0
- do i=2,nres
- mnum=molnum(i)
- if (itype(i,mnum).eq.ntyp1_molec(mnum) &
- .and. itype(i-1,mnum).eq.ntyp1_molec(mnum)) then
- difference=abs(c(j,i-1)-c(j,i))
- if (difference.gt.boxzsize/2.0) then
- if (c(j,i-1).gt.c(j,i)) then
- nojumpval=1
- else
- nojumpval=-1
- endif
- else
- nojumpval=0
- endif
- endif
- c(j,i)=c(j,i)+nojumpval*boxzsize
- c(j,i+nres)=c(j,i+nres)+nojumpval*boxzsize
- enddo
- do i=1,nres
- if (molnum(i).eq.5) then
- c(1,i)=dmod(c(1,i),boxxsize)
- if (c(1,i).lt.0) c(1,i)=c(1,i)+boxxsize
- c(2,i)=dmod(c(2,i),boxysize)
- if (c(2,i).lt.0) c(2,i)=c(2,i)+boxysize
- c(3,i)=dmod(c(3,i),boxzsize)
- if (c(3,i).lt.0) c(3,i)=c(3,i)+boxzsize
- c(1,i+nres)=dmod(c(1,i+nres),boxxsize)
- c(2,i+nres)=dmod(c(2,i+nres),boxysize)
- c(3,i+nres)=dmod(c(3,i+nres),boxzsize)
+ endif
endif
enddo
+! if(me.eq.king.or..not.out1file) then
+! do i=1,nres
+! write(iout,'(a6,2i3,6f9.3)') 'final', i,j,(c(j,i),j=1,3),(c(j,i+nres),j=1,3)
+! enddo
+! endif
return
end subroutine returnbox
!-------------------------------------------------------------------------------------------------------
! integer ilen
!el external ilen
!el local varables
- integer :: i,j,l,k,kkk,ii,i1,i2,it1,it2
+ integer :: i,j,l,k,kkk,ii,i1,i2,it1,it2,mnum
real(kind=8),dimension(3,maxres2+2) :: c_alloc
real(kind=8),dimension(3,0:maxres2) :: dc_alloc
call reada(weightcard,'WCATCAT',wcatcat,0.0d0)
call reada(weightcard,'WCATPROT',wcatprot,0.0d0)
call reada(weightcard,'WCATNUCL',wcatnucl,0.0d0)
+ call reada(weightcard,'WCATTRAN',wcat_tran,0.0d0)
call reada(weightcard,'WPEPBASE',wpepbase,1.0d0)
call reada(weightcard,'WSCPHO',wscpho,0.0d0)
call reada(weightcard,'WPEPPHO',wpeppho,0.0d0)
weights(48)=wscpho
weights(49)=wpeppho
weights(50)=wcatnucl
-
+ weights(56)=wcat_tran
if(me.eq.king.or..not.out1file) &
write (iout,10) wsc,wscp,welec,wvdwpp,wbond,wang,wscloc,wtor,&
wtor_d,wstrain,wel_loc,wcorr,wcorr5,wcorr6,wsccor,wturn3,&
endif
if(.not.allocated(vbld_inv)) allocate(vbld_inv(2*nres))
do i=2,nres
+ mnum=molnum(i)
if (molnum(i).eq.1) then
vbld(i)=vbl
vbld_inv(i)=vblinv
else
- vbld(i)=7.0
- vbld_inv(i)=1.0/7.0
+ write(iout,*) "typy",itype(i,mnum),ntyp1_molec(mnum),i
+ vbld(i)=6.0
+ vbld_inv(i)=1.0/6.0
+ if ((itype(i,mnum).eq.ntyp1_molec(mnum)).or.&
+ (itype(i-1,mnum).eq.ntyp1_molec(mnum))) then
+ vbld(i)=1.9
+ vbld_inv(i)=1.0/1.9
+ endif
endif
enddo
do i=2,nres-1
'Error - sequences to be superposed do not match.'
endif
111 continue
- if (nsup.eq.0) nsup=nct-nnt
+ if (nsup.eq.0) nsup=nct-nnt+1
if (nstart_sup.eq.0) nstart_sup=nnt
if (nstart_seq.eq.0) nstart_seq=nnt
if(me.eq.king.or..not.out1file) &
endif
if(me.eq.king.or..not.out1file)then
write (iout,*) 'NZ_START=',nz_start,' NZ_END=',nz_end
- write (iout,*) 'IZ_SC=',iz_sc
+ write (iout,*) 'IZ_SC=',iz_sc, 'NCT=',nct
endif
!----------------------
call init_int_table
write (iout,'(a)') 'Extended chain initial geometry.'
do i=3,nres
theta(i)=90d0*deg2rad
+ if (molnum(i).eq.2) theta(i)=160d0*deg2rad
enddo
do i=4,nres
phi(i)=180d0*deg2rad
+ if (molnum(i).eq.2) phi(i)=30d0*deg2rad
enddo
do i=2,nres-1
alph(i)=110d0*deg2rad
+ if (molnum(i).eq.2) alph(i)=30d0*deg2rad
enddo
do i=2,nres-1
omeg(i)=-120d0*deg2rad
+ if (molnum(i).eq.2) omeg(i)=60d0*deg2rad
if (itype(i,1).le.0) omeg(i)=-omeg(i)
enddo
call chainbuild
!-----------------------------------------------------------------------------
subroutine pdbout(etot,tytul,iunit)
- use geometry_data, only: c,nres
+ use geometry_data, only: c,nres,boxxsize,boxysize,boxzsize
use energy_data
+! use energy, only: to_box
! use control
use compare_data
use MD_data
! include 'COMMON.MD'
!el character(len=50) :: tytul
character*(*) :: tytul
- character(len=1),dimension(10) :: chainid= (/'A','B','C','D','E','F','G','H','I','J'/)
+ character(len=1),dimension(58) :: chainid= (/'A','B','C','D','E','F','G','H','I','J',&
+ 'K','L','M','O','Q','P','R','S','T','U','W','X','Y','Z','a','b','c','d','e','f',&
+ 'g','h','i','j','k','l','m','n','o','p','r','s','t','u','w','x','y','z',&
+ '0','1','2','3','4','5','6','7','8','9'/)
#ifdef XDRFPDB
integer,dimension(maxres) :: ica !(maxres)
#else
integer :: iti1
!el local variables
integer :: j,iti,itj,itk,itl,i,iatom,ichain,ires,iunit
- real(kind=8) :: etot
+ real(kind=8) :: etot,xi,yi,zi
integer :: nres2
nres2=2*nres
#ifdef XDRFPDB
if(.not.allocated(molnum)) allocate(molnum(maxres))
- molnum(:)=1
+! molnum(:)=mnumi(:)
if(.not.allocated(vtot)) allocate(vtot(maxres*2)) !(maxres2)
+ if(.not.allocated(istype)) allocate(istype(maxres))
#else
if(.not.allocated(vtot)) allocate(vtot(nres2)) !(maxres2)
#endif
endif
if (iti.eq.ntyp1_molec(molnum(i))) then
ichain=ichain+1
+ if (ichain.gt.58) ichain=1
! ires=0
write (iunit,'(a)') 'TER'
else
if (istype(i).eq.0) istype(i)=1
write (iunit,40) iatom,sugartyp(istype(i)),restyp(iti,2), &
chainid(ichain),ires,(c(j,i),j=1,3),vtot(i)
- else
+ elseif (molnum(i).eq.4) then
+ xi=c(1,i)
+ yi=c(2,i)
+ zi=c(3,i)
+ xi=dmod(xi,boxxsize)
+ if (xi.lt.0.0d0) xi=xi+boxxsize
+ yi=dmod(yi,boxysize)
+ if (yi.lt.0.0d0) yi=yi+boxysize
+ zi=dmod(zi,boxzsize)
+ if (zi.lt.0.0d0) zi=zi+boxzsize
+ write (iunit,60) iatom,restyp(iti,molnum(i)),chainid(ichain),&
+ ires,xi,yi,zi,vtot(i)
+ else
write (iunit,60) iatom,restyp(iti,molnum(i)),chainid(ichain),&
ires,(c(j,i),j=1,3),vtot(i)
endif
endif
return
end function sugarcode
+ integer function rescode_lip(res,ires)
+ character(len=3):: res
+ integer ires
+ rescode_lip=0
+ if (res.eq.'NC3') rescode_lip =4
+ if (res.eq.'NH3') rescode_lip =2
+ if (res.eq.'PO4') rescode_lip =3
+ if (res.eq.'GL1') rescode_lip =12
+ if (res.eq.'GL2') rescode_lip =12
+ if (res.eq.'C1A') rescode_lip =18
+ if (res.eq.'C2A') rescode_lip =18
+ if (res.eq.'C3A') rescode_lip =18
+ if (res.eq.'C4A') rescode_lip =18
+ if (res.eq.'C1B') rescode_lip =18
+ if (res.eq.'C2B') rescode_lip =18
+ if (res.eq.'C3B') rescode_lip =18
+ if (res.eq.'C4B') rescode_lip =18
+ if (res.eq.'D2A') rescode_lip =16
+ if (res.eq.'D2B') rescode_lip =16
+
+ if (rescode_lip.eq.0) write(iout,*) "UNKNOWN RESIDUE",ires,res
+ return
+ end function
!-----------------------------------------------------------------------------
!-----------------------------------------------------------------------------
end module io_base
dwa16,rjunk,akl,v0ij,rri,epsij,rrij,sigeps,sigt1sq,&
sigt2sq,sigii1,sigii2,ratsig1,ratsig2,rsum_max,r_augm,&
res1,epsijlip,epspeptube,epssctube,sigmapeptube, &
- sigmasctube
+ sigmasctube,krad2
integer :: ichir1,ichir2,ijunk
character*3 string
-
+ character*80 temp1
! real(kind=8),dimension(maxterm,-maxtor:maxtor,-maxtor:maxtor,2) :: v1_el,v2_el !(maxterm,-maxtor:maxtor,-maxtor:maxtor,2)
!el allocate(v1_el(maxterm,-maxtor:maxtor,-maxtor:maxtor,2))
!el allocate(v2_el(maxterm,-maxtor:maxtor,-maxtor:maxtor,2))
print *,eps(i,j),sigma(i,j),"SIGMAP",i,j,sigmap1(i,j),sigmap2(j,i), wqdip(1,i,j)
END DO
END DO
+ do i=1,ntyp
+ read (isidep,*,end=117,err=117)(epslip(i,j),j=i,ntyp)
+ enddo
do i=1,ntyp
do j=1,i
IF ((LaTeX).and.(i.gt.24)) then
allocate(alphapol_scbase(ntyp_molec(1),ntyp_molec(2)))
allocate(epsintab_scbase(ntyp_molec(1),ntyp_molec(2)))
-
+ write (iout,*) "ESCBASEPARM"
do i=1,ntyp_molec(1)
- do j=1,ntyp_molec(2)-1 ! without U then we will take T for U
- write (*,*) "Im in ", i, " ", j
+ do j=1,ntyp_molec(2) ! without U then we will take T for U
+! write (*,*) "Im in ", i, " ", j
read(isidep_scbase,*) &
eps_scbase(i,j),sigma_scbase(i,j),chi_scbase(i,j,1),&
chi_scbase(i,j,2),chipp_scbase(i,j,1),chipp_scbase(i,j,2)
- write(*,*) "eps",eps_scbase(i,j)
+! write(*,*) "eps",eps_scbase(i,j)
read(isidep_scbase,*) &
(alphasur_scbase(k,i,j),k=1,4),sigmap1_scbase(i,j),sigmap2_scbase(i,j), &
chis_scbase(i,j,1),chis_scbase(i,j,2)
read(isidep_scbase,*) &
alphapol_scbase(i,j), &
epsintab_scbase(i,j)
+ if (chi_scbase(i,j,2).gt.0.9) chi_scbase(i,j,2)=0.9
+ if (chi_scbase(i,j,1).gt.0.9) chi_scbase(i,j,1)=0.9
+ if (chipp_scbase(i,j,2).gt.0.9) chipp_scbase(i,j,2)=0.9
+ if (chipp_scbase(i,j,1).gt.0.9) chipp_scbase(i,j,1)=0.9
+ if (chi_scbase(i,j,2).lt.-0.9) chi_scbase(i,j,2)=-0.9
+ if (chi_scbase(i,j,1).lt.-0.9) chi_scbase(i,j,1)=-0.9
+ if (chipp_scbase(i,j,2).lt.-0.9) chipp_scbase(i,j,2)=-0.9
+ if (chipp_scbase(i,j,1).lt.-0.9) chipp_scbase(i,j,1)=-0.9
+ write(iout,*) &
+ eps_scbase(i,j),sigma_scbase(i,j),chi_scbase(i,j,1),&
+ chi_scbase(i,j,2),chipp_scbase(i,j,1),chipp_scbase(i,j,2)
+ write(*,*) "eps",eps_scbase(i,j)
+ write(iout,*) &
+ (alphasur_scbase(k,i,j),k=1,4),sigmap1_scbase(i,j),sigmap2_scbase(i,j), &
+ chis_scbase(i,j,1),chis_scbase(i,j,2)
+ write(iout,*) &
+ dhead_scbasei(i,j), &
+ dhead_scbasej(i,j), &
+ rborn_scbasei(i,j),rborn_scbasej(i,j)
+ write(iout,*) &
+ (wdipdip_scbase(k,i,j),k=1,3), &
+ (wqdip_scbase(k,i,j),k=1,2)
+ write(iout,*) &
+ alphapol_scbase(i,j), &
+ epsintab_scbase(i,j)
+
END DO
+ j=4
+ write(iout,*) &
+ eps_scbase(i,j),sigma_scbase(i,j),chi_scbase(i,j,1),&
+ chi_scbase(i,j,2),chipp_scbase(i,j,1),chipp_scbase(i,j,2)
+ write(*,*) "eps",eps_scbase(i,j)
+ write(iout,*) &
+ (alphasur_scbase(k,i,j),k=1,4),sigmap1_scbase(i,j),sigmap2_scbase(i,j), &
+ chis_scbase(i,j,1),chis_scbase(i,j,2)
+ write(iout,*) &
+ dhead_scbasei(i,j), &
+ dhead_scbasej(i,j), &
+ rborn_scbasei(i,j),rborn_scbasej(i,j)
+ write(iout,*) &
+ (wdipdip_scbase(k,i,j),k=1,3), &
+ (wqdip_scbase(k,i,j),k=1,2)
+ write(iout,*) &
+ alphapol_scbase(i,j), &
+ epsintab_scbase(i,j)
+
END DO
allocate(aa_scbase(ntyp_molec(1),ntyp_molec(2)))
allocate(bb_scbase(ntyp_molec(1),ntyp_molec(2)))
allocate(chis_pepbase(ntyp_molec(2),2))
allocate(wdipdip_pepbase(3,ntyp_molec(2)))
+ write (iout,*) "EPEPBASEPARM"
- do j=1,ntyp_molec(2)-1 ! without U then we will take T for U
+ do j=1,ntyp_molec(2) ! without U then we will take T for U
write (*,*) "Im in ", i, " ", j
read(isidep_pepbase,*) &
eps_pepbase(j),sigma_pepbase(j),chi_pepbase(j,1),&
chi_pepbase(j,2),chipp_pepbase(j,1),chipp_pepbase(j,2)
+ if (chi_pepbase(j,2).gt.0.9) chi_pepbase(j,2)=0.9
+ if (chi_pepbase(j,1).gt.0.9) chi_pepbase(j,1)=0.9
+ if (chipp_pepbase(j,2).gt.0.9) chipp_pepbase(j,2)=0.9
+ if (chipp_pepbase(j,1).gt.0.9) chipp_pepbase(j,1)=0.9
+ if (chi_pepbase(j,2).lt.-0.9) chi_pepbase(j,2)=-0.9
+ if (chi_pepbase(j,1).lt.-0.9) chi_pepbase(j,1)=-0.9
+ if (chipp_pepbase(j,2).lt.-0.9) chipp_pepbase(j,2)=-0.9
+ if (chipp_pepbase(j,1).lt.-0.9) chipp_pepbase(j,1)=-0.9
+
write(*,*) "eps",eps_pepbase(j)
read(isidep_pepbase,*) &
(alphasur_pepbase(k,j),k=1,4),sigmap1_pepbase(j),sigmap2_pepbase(j), &
chis_pepbase(j,1),chis_pepbase(j,2)
read(isidep_pepbase,*) &
(wdipdip_pepbase(k,j),k=1,3)
+ write(iout,*) eps_pepbase(j),sigma_pepbase(j),chi_pepbase(j,1),&
+ chi_pepbase(j,2),chipp_pepbase(j,1),chipp_pepbase(j,2)
+ write(iout,*) &
+ (alphasur_pepbase(k,j),k=1,4),sigmap1_pepbase(j),sigmap2_pepbase(j), &
+ chis_pepbase(j,1),chis_pepbase(j,2)
+ write(iout,*) &
+ (wdipdip_pepbase(k,j),k=1,3)
+
END DO
+ j=4
+ write(iout,*) eps_pepbase(j),sigma_pepbase(j),chi_pepbase(j,1),&
+ chi_pepbase(j,2),chipp_pepbase(j,1),chipp_pepbase(j,2)
+ write(iout,*) &
+ (alphasur_pepbase(k,j),k=1,4),sigmap1_pepbase(j),sigmap2_pepbase(j), &
+ chis_pepbase(j,1),chis_pepbase(j,2)
+ write(iout,*) &
+ (wdipdip_pepbase(k,j),k=1,3)
+
allocate(aa_pepbase(ntyp_molec(2)))
allocate(bb_pepbase(ntyp_molec(2)))
read(isidep_scpho,*) &
epsintab_scpho(j),alphapol_scpho(j),rborn_scphoi(j),rborn_scphoj(j), &
alphi_scpho(j)
+ if (chi_scpho(j,2).gt.0.9) chi_scpho(j,2)=0.9
+ if (chi_scpho(j,1).gt.0.9) chi_scpho(j,1)=0.9
+ if (chipp_scpho(j,2).gt.0.9) chipp_scpho(j,2)=0.9
+ if (chipp_scpho(j,1).gt.0.9) chipp_scpho(j,1)=0.9
+ if (chi_scpho(j,2).lt.-0.9) chi_scpho(j,2)=-0.9
+ if (chi_scpho(j,1).lt.-0.9) chi_scpho(j,1)=-0.9
+ if (chipp_scpho(j,2).lt.-0.9) chipp_scpho(j,2)=-0.9
+ if (chipp_scpho(j,1).lt.-0.9) chipp_scpho(j,1)=-0.9
+
END DO
allocate(aa_scpho(ntyp_molec(1)))
! v1ss=0.0d0
! v2ss=0.0d0
! v3ss=0.0d0
+! MARTINI PARAMETER
+ allocate(ichargelipid(ntyp_molec(4)))
+ allocate(lip_angle_force(ntyp_molec(4),ntyp_molec(4),ntyp_molec(4)))
+ allocate(lip_angle_angle(ntyp_molec(4),ntyp_molec(4),ntyp_molec(4)))
+ allocate(lip_bond(ntyp_molec(4),ntyp_molec(4)))
+ allocate(lip_eps(ntyp_molec(4),ntyp_molec(4)))
+ allocate(lip_sig(ntyp_molec(4),ntyp_molec(4)))
+ kjtokcal=0.2390057361
+ krad=57.295779513
+ !HERE THE MASS of MARTINI
+ write(*,*) "before MARTINI PARAM"
+ do i=1,ntyp_molec(4)
+ msc(i,4)=0.0d0
+ mp(4)=72.0d0
+ isc(i,4)=0.d0
+ enddo
+ ip(4)=0.0
+ !relative dielectric constant = 15 for implicit screening
+ k_coulomb_lip=332.0d0/15.0d0
+ !kbond = 1250 kJ/(mol*nm*2)
+ kbondlip=1250.0d0*kjtokcal/100.0d0
+ krad2=krad**2.0
+ lip_angle_force=0.0d0
+ if (DRY_MARTINI.gt.0) then
+ lip_angle_force(3,12,12)=35.0*kjtokcal!*krad2
+ lip_angle_force(3,12,18)=35.0*kjtokcal!*krad2
+ lip_angle_force(3,18,16)=35.0*kjtokcal!*krad2
+ lip_angle_force(12,18,16)=35.0*kjtokcal!*krad2
+ lip_angle_force(18,16,18)=45.0*kjtokcal!*krad2
+ lip_angle_force(16,18,18)=35.0*kjtokcal!*krad2
+ lip_angle_force(12,18,18)=35.0*kjtokcal!*krad2
+ lip_angle_force(18,18,18)=35.0*kjtokcal!*krad2
+ else
+ lip_angle_force(3,12,12)=25.0*kjtokcal!*krad2
+ lip_angle_force(3,12,18)=25.0*kjtokcal!*krad2
+ lip_angle_force(3,18,16)=25.0*kjtokcal!*krad2
+ lip_angle_force(12,18,16)=25.0*kjtokcal!*krad2
+ lip_angle_force(18,16,18)=45.0*kjtokcal!*krad2
+ lip_angle_force(16,18,18)=25.0*kjtokcal!*krad2
+ lip_angle_force(12,18,18)=25.0*kjtokcal!*krad2
+ lip_angle_force(18,18,18)=25.0*kjtokcal!*krad2
+ endif
+ lip_angle_angle=0.0d0
+ lip_angle_angle(3,12,12)=120.0/krad
+ lip_angle_angle(3,12,18)=180.0/krad
+ lip_angle_angle(3,18,16)=180.0/krad
+ lip_angle_angle(12,18,16)=180.0/krad
+ lip_angle_angle(18,16,18)=120.0/krad
+ lip_angle_angle(16,18,18)=180.0/krad
+ lip_angle_angle(12,18,18)=180.0/krad
+ lip_angle_angle(18,18,18)=180.0/krad
+ read(ilipbond,*) temp1
+ do i=1,18
+ read(ilipbond,*) temp1, lip_bond(i,1), &
+ lip_bond(i,2),lip_bond(i,3),lip_bond(i,4),lip_bond(i,5), &
+ lip_bond(i,6),lip_bond(i,7),lip_bond(i,8),lip_bond(i,9), &
+ lip_bond(i,10),lip_bond(i,11),lip_bond(i,12),lip_bond(i,13), &
+ lip_bond(i,14),lip_bond(i,15),lip_bond(i,16),lip_bond(i,17), &
+ lip_bond(i,18)
+ do j=1,18
+ lip_bond(i,j)=lip_bond(i,j)*10
+ enddo
+ enddo
+
+ read(ilipnonbond,*) (ichargelipid(i),i=1,ntyp_molec(4))
+ read(ilipnonbond,*) temp1
+ do i=1,18
+ read(ilipnonbond,*) temp1, lip_eps(i,1), &
+ lip_eps(i,2),lip_eps(i,3),lip_eps(i,4),lip_eps(i,5), &
+ lip_eps(i,6),lip_eps(i,7),lip_eps(i,8),lip_eps(i,9), &
+ lip_eps(i,10),lip_eps(i,11),lip_eps(i,12),lip_eps(i,13), &
+ lip_eps(i,14),lip_eps(i,15),lip_eps(i,16),lip_eps(i,17), &
+ lip_eps(i,18)
+! write(*,*) i, lip_eps(i,18)
+ do j=1,18
+ lip_eps(i,j)=lip_eps(i,j)*kjtokcal
+ enddo
+ enddo
+ read(ilipnonbond,*) temp1
+ do i=1,18
+ read(ilipnonbond,*) temp1,lip_sig(i,1), &
+ lip_sig(i,2),lip_sig(i,3),lip_sig(i,4),lip_sig(i,5), &
+ lip_sig(i,6),lip_sig(i,7),lip_sig(i,8),lip_sig(i,9), &
+ lip_sig(i,10),lip_sig(i,11),lip_sig(i,12),lip_sig(i,13), &
+ lip_sig(i,14),lip_sig(i,15),lip_sig(i,16),lip_sig(i,17), &
+ lip_sig(i,18)
+ do j=1,18
+ lip_sig(i,j)=lip_sig(i,j)*10.0
+ enddo
+ enddo
+ write(*,*) "after MARTINI PARAM"
! Ions by Aga
if (.not.allocated(ichargecat)) allocate (ichargecat(ntyp_molec(5)))
+ write(*,*) "before ions",oldion
+
! i to SC, j to jon, isideocat - nazwa pliku z ktorego czytam parametry
if (oldion.eq.0) then
if (.not.allocated(icharge)) then ! this mean you are oprating in old sc-sc mode
else
read(iion,*) ijunk
endif
-
+ print *,ntyp_molec(5)
do i=1,ntyp_molec(5)
read(iion,*) msc(i,5),restok(i,5),ichargecat(i)
print *,msc(i,5),restok(i,5)
enddo
ip(5)=0.2
! mp(5)=0.2
- ! pstok(5)=1.0
+ pstok(5)=3.0
!DIR$ NOUNROLL
- do j=1,ntyp_molec(5)
+ do j=1,ntyp_molec(5)-1 ! this is without Zn will be modified for ALL tranistion metals
do i=1,ntyp
! do j=1,ntyp_molec(5)
! write (*,*) "Im in ALAB", i, " ", j
enddo
do i=1,ntyp
- do j=1,ntyp_molec(5)
+ do j=1,ntyp_molec(5)-1
if (i.eq.10) then
write (iout,*) 'i= ', i, ' j= ', j
write (iout,*) 'epsi0= ', epscat(i,j)
enddo
endif
-
-
+! read number of Zn2+
+! here two denotes the Zn2+ and Cu2+
+ write(iout,*) "before TRANPARM"
+ allocate(aomicattr(0:3,2))
+ allocate(athetacattran(0:6,5,2))
+ allocate(agamacattran(3,5,2))
+ allocate(acatshiftdsc(5,2))
+ allocate(bcatshiftdsc(5,2))
+ allocate(demorsecat(5,2))
+ allocate(alphamorsecat(5,2))
+ allocate(x0catleft(5,2))
+ allocate(x0catright(5,2))
+ allocate(x0cattrans(5,2))
+ allocate(ntrantyp(2))
+ do i=1,1 ! currently only Zn2+
+
+ read(iiontran,*) ntrantyp(i)
+!ntrantyp=4
+!| ao0 ao1 ao2 ao3
+!ASP| a1 a2 a3 aa0 aa1 aa2 aa3 aa4 aa5 aa6 ad bd De alpha x0 -1 -.5
+!CYS| a1 a2 a3 aa0 aa1 aa2 aa3 aa4 aa5 aa6 ad bd De alpha x0left x0right x0transi
+!GLU| a1 a2 a3 aa0 aa1 aa2 aa3 aa4 aa5 aa6 ad bd De alpha x0 -1 -0.5
+!HIS| a1 a2 a3 aa0 aa1 aa2 aa3 aa4 aa5 aa6 ad bd De alpha x0 -1 -.5
+ read(iiontran,*) (aomicattr(j,i),j=0,3)
+ do j=1,ntrantyp(i)
+ read (iiontran,*,err=123,end=123) (agamacattran(k,j,i),k=1,3),&
+ (athetacattran(k,j,i),k=0,6),acatshiftdsc(j,i),bcatshiftdsc(j,i),&
+ demorsecat(j,i),alphamorsecat(j,i),x0catleft(j,i),x0catright(j,i),&
+ x0cattrans(j,i)
+ enddo
+ enddo
if(me.eq.king) then
write (iout,'(/a)') "Disulfide bridge parameters:"
write (iout,'(a,f10.2)') 'S-S bridge energy: ',ebr
119 write (iout,*) "Error reading SCCOR parameters"
go to 999
121 write (iout,*) "Error in Czybyshev parameters"
+ go to 999
+ 123 write(iout,*) "Error in transition metal parameters"
999 continue
#ifdef MPI
call MPI_Finalize(Ierror)
itype(ires_old,molecule)=ntyp1_molec(molecule)
itype(ires_old-1,molecule)=ntyp1_molec(molecule)
nres_molec(molecule)=nres_molec(molecule)+2
+! if (molecule.eq.4) ires=ires+2
ibeg=2
! write (iout,*) "Chain ended",ires,ishift,ires_old
if (unres_pdb) then
! iii=0
endif
iii=0
+ else if (card(:3).eq.'BRA') then
+ molecule=4
+ ires=ires+1
+ ires_old=ires+1
+ itype(ires,molecule)=ntyp1_molec(molecule)-1
+ nres_molec(molecule)=nres_molec(molecule)+1
+
endif
! Read free energy
if (index(card,"FREE ENERGY").gt.0) read(card(35:),*) efree_temp
read (card(12:16),*) atom
! write (iout,*) "! ",atom," !",ires
! if (atom.eq.'CA' .or. atom.eq.'CH3') then
+ if (card(14:16).eq.'LIP') then
+! reading lipid
+ if (ibeg.eq.1) then
+ molecule=4
+ ires=ires+1
+ nres_molec(molecule)=nres_molec(molecule)+1
+ itype(ires,molecule)=ntyp1_molec(molecule)
+ ibeg=0
+ endif
+ if (ibeg.eq.2) then
+ ibeg=0
+ ires=ires+2
+ endif
+
+ molecule=4
+ nres_molec(molecule)=nres_molec(molecule)+1
+ read (card(18:20),'(a3)') res
+ ires=ires+1
+ read(card(31:54),'(3f8.3)') (c(j,ires),j=1,3)
+ if (UNRES_PDB) then!
+ itype(ires,molecule)=rescode(ires,res,0,molecule)
+ else
+ itype(ires,molecule)=rescode_lip(res,ires)
+ endif
+ else
read (card(23:26),*) ires
read (card(18:20),'(a3)') res
! write (iout,*) "ires",ires,ires-ishift+ishift1,
read(card(31:54),'(3f8.3)') (sccor(j,iii),j=1,3)
endif
endif
+ endif !LIP
! print *,"IONS",ions,card(1:6)
else if ((ions).and.(card(1:6).eq.'HETATM')) then
if (firstion.eq.0) then
read (card(18:20),'(a3)') res
if ((atom(1:2).eq.'NA').or.(atom(1:2).eq.'CL').or.&
(atom(1:2).eq.'CA').or.(atom(1:2).eq.'MG') &
- .or.(atom(1:2).eq.'K ')) &
+ .or.(atom(1:2).eq.'K '.or.(atom(1:2).eq.'ZN'))) &
then
ires=ires+1
if (molecule.ne.5) molecprev=molecule
! print *,"molecule",molecule
if ((itype(nres,1).ne.10)) then
nres=nres+1
+ nsup=nsup+1
if (molecule.eq.5) molecule=molecprev
itype(nres,molecule)=ntyp1_molec(molecule)
nres_molec(molecule)=nres_molec(molecule)+1
do j=1,3
c_temporary(j,seqalingbegin)=c(j,i)
c_temporary(j,seqalingbegin+nres)=c(j,i+nres)
-
enddo
itype_temporary(seqalingbegin,k)=itype(i,k)
print *,i,k,itype(i,k),itype_temporary(seqalingbegin,k),seqalingbegin
do i=1,2*nres
do j=1,3
c(j,i)=c_temporary(j,i)
+ if (i.gt.nres) then
+ if ((molnum(i-nres).eq.4)) c(j,i)=0.0d0
+ endif
enddo
enddo
do k=1,5
call reada(controlcard,"R_CUT_ELE",r_cut_ele,25.0d0)
call reada(controlcard,"LAMBDA_ELE",rlamb_ele,0.3d0)
write(iout,*) "R_CUT_ELE=",r_cut_ele
-! Lipidic parameters
+ call reada(controlcard,"R_CUT_MART",r_cut_mart,15.0d0)
+ call reada(controlcard,"LAMBDA_MART",rlamb_mart,0.3d0)
+ call reada(controlcard,"R_CUT_ANG",r_cut_ang,4.2d0)
+
+! Lipidec parameters
call reada(controlcard,"LIPTHICK",lipthick,0.0d0)
call reada(controlcard,"LIPAQBUF",lipbufthick,0.0d0)
if (lipthick.gt.0.0d0) then
!
! Read MD settings
!
- use control_data, only: r_cut,rlamb,out1file
+ use control_data, only: r_cut,rlamb,out1file,r_cut_mart,rlamb_mart
use energy_data
use geometry_data, only: pi
use MPI_data
enddo
if(me.eq.king.or..not.out1file)then
+ do j=1,5
write (iout,'(/2a/)') &
"Radii of site types and friction coefficients and std's of",&
" stochastic forces of fully exposed sites"
- write (iout,'(a5,f5.2,2f10.5)')'p',pstok,gamp(1),stdfp*dsqrt(gamp(1))
+ write (iout,'(a5,f5.2,2f10.5)')'p',pstok,gamp(j),stdfp*dsqrt(gamp(j))
+
do i=1,ntyp
- write (iout,'(a5,f5.2,2f10.5)') restyp(i,1),restok(i,1),&
- gamsc(i,1),stdfsc(i,1)*dsqrt(gamsc(i,1))
+ write (iout,'(a5,f5.2,2f10.5)') restyp(i,j),restok(i,j),&
+ gamsc(i,j),stdfsc(i,j)*dsqrt(gamsc(i,j))
enddo
+ enddo
endif
else if (tbf) then
if(me.eq.king.or..not.out1file)then
open (itube,file=tubename,status='old',action='read')
call getenv_loc('IONPAR',ionname)
open (iion,file=ionname,status='old',action='read')
-
+ call getenv_loc('IONPAR_TRAN',iontranname)
+ open (iiontran,file=iontranname,status='old',action='read')
! print *,"Processor",myrank," opened file ISIDEP"
! print *,"Processor",myrank," opened parameter files"
#elif (defined G77)
open (iion,file=ionname,status='old')
call getenv_loc('IONPAR_NUCL',ionnuclname)
open (iionnucl,file=ionnuclname,status='old')
+ call getenv_loc('IONPAR_TRAN',iontranname)
+ open (iiontran,file=iontranname,status='old')
#else
open(1,file=pref_orig(:ilen(pref_orig))//'.inp',status='old',&
readonly)
call getenv_loc('LIPTRANPAR',liptranname)
open (iliptranpar,file=liptranname,status='old',action='read')
+ call getenv_loc('LIPBOND',lipbondname)
+ open (ilipbond,file=lipbondname,status='old',action='read')
+ call getenv_loc('LIPNONBOND',lipnonbondname)
+ open (ilipnonbond,file=lipnonbondname,status='old',action='read')
call getenv_loc('TUBEPAR',tubename)
open (itube,file=tubename,status='old',action='read')
call getenv_loc('IONPAR',ionname)
open (iion,file=ionname,status='old',action='read')
call getenv_loc('IONPAR_NUCL',ionnuclname)
open (iionnucl,file=ionnuclname,status='old',action='read')
+ call getenv_loc('IONPAR_TRAN',iontranname)
+ open (iiontran,file=iontranname,status='old',action='read')
+
#ifndef CRYST_SC
call getenv_loc('ROTPARPDB',rotname_pdb)
call exec_softreg
else if (modecalc.eq.12) then
call exec_MD
+ call exec_checkgrad
else if (modecalc.eq.14) then
call exec_MREMD
else
subroutine exec_MD
use MPI_data !include 'COMMON.SETUP'
use control_data !include 'COMMON.CONTROL'
- use geometry, only:chainbuild
+ use geometry, only:chainbuild,chainbuild_cart
use MDyn
use io_units !include 'COMMON.IOUNITS'
+ use compare, only:alloc_compare_arrays
! use io_common
implicit none
! include 'DIMENSIONS'
#endif
print *,'Start MD'
call alloc_MD_arrays
+ call alloc_compare_arrays
print *,'After MD alloc'
if (me.eq.king .or. .not. out1file) &
write (iout,*) "Calling chainbuild"
+ if (extconf) then
call chainbuild
+ else
+ call chainbuild_cart
+ endif
call MD
return
end subroutine exec_MD
use REMD_data !include 'COMMON.REMD'
use geometry, only:chainbuild
use MREMDyn
+ use compare, only:alloc_compare_arrays
implicit none
! include 'DIMENSIONS'
integer :: i
call alloc_MD_arrays
call alloc_MREMD_arrays
-
+ call alloc_compare_arrays
! if (me.eq.king .or. .not. out1file) &
! write (iout,*) "Calling chainbuild"
! call chainbuild
if (Fortran_COMPILER_NAME STREQUAL "ifort")
set (CMAKE_Fortran_FLAGS_RELEASE " -CB -g")
set (CMAKE_Fortran_FLAGS_DEBUG "-O0 -g -traceback")
- set(FFLAGS0 "-fpp -mcmodel=medium -shared-intel " )
+ set(FFLAGS0 "-fpp -mcmodel=large -shared-intel " )
elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
- set(FFLAGS0 "-fpp -std=legacy -mcmodel=medium -g ")
+ set(FFLAGS0 "-fpp -std=legacy -mcmodel=large -g ")
elseif (Fortran_COMPILER_NAME STREQUAL "pgF90")
set(FFLAGS0 "-fpp -mcmodel=medium -Mlarge_arrays ")
else ()
- set(FFLAGS0 "-fpp -g -mcmodel=medium " )
+ set(FFLAGS0 "-fpp -g -mcmodel=large " )
endif (Fortran_COMPILER_NAME STREQUAL "ifort")
endif
endif
potE(iii+1,iparm)=energia(0)
- do k=1,50
+ do k=1,max_ene
enetb(k,iii+1,iparm)=energia(k)
enddo
! write (iout,'(2i5,21f8.2)') "debug",k,iii+1,(enetb(k,iii+1,iparm),k=1,21)
eello_turn6,eel_loc,edihcnstr,etors_d,estr,evdw2_14,esccor,tt, &
ecation_prot, ecationcation,evdwpp,eespp,evdwpsb,eelpsb,evdwsb, &
eelsb,estr_nucl,ebe_nucl,esbloc,etors_nucl,etors_d_nucl,&
- ecorr_nucl,ecorr3_nucl,escbase, epepbase,escpho, epeppho,ecation_nucl
+ ecorr_nucl,ecorr3_nucl,escbase, epepbase,escpho, epeppho,ecation_nucl,&
+ elipbond,elipang,eliplj,elipelec,ecat_prottran,ecation_protang, &
+ eliptran
+
integer :: i,ii,ik,iproc,iscor,j,k,l,ib,iparm,iprot,nlist
real(kind=8) :: qfree,sumprob,eini,efree,rmsdev
epepbase= enetb(47,i,iparm)
escbase= enetb(46,i,iparm)
ecation_nucl=enetb(50,i,iparm)
+ elipbond=enetb(52,i,iparm)
+ elipang=enetb(53,i,iparm)
+ eliplj=enetb(54,i,iparm)
+ elipelec=enetb(55,i,iparm)
+ ecat_prottran=enetb(56,i,iparm)
+ ecation_protang=enetb(57,i,iparm)
+ eliptran=enetb(22,i,iparm)
! wscbase=ww(46)
! wpepbase=ww(47)
! wscpho=ww(48)
+wtor_d_nucl*etors_d_nucl+wcorr_nucl*ecorr_nucl+wcorr3_nucl*ecorr3_nucl&
+wscbase*escbase&
+wpepbase*epepbase+wscpho*escpho+wpeppho*epeppho&
- +wcatnucl*ecation_nucl
+ +wcatnucl*ecation_nucl&
+ +elipbond+elipang+eliplj+elipelec+wcat_tran*ecat_prottran+ecation_protang+&
+ wliptran*eliptran
+
#else
etot=wsc*evdw+wscp*evdw2 &
+wtor_d_nucl*etors_d_nucl+wcorr_nucl*ecorr_nucl+wcorr3_nucl*ecorr3_nucl&
+wscbase*escbase&
+wpepbase*epepbase+wscpho*escpho+wpeppho*epeppho&
- +wcatnucl*ecation_nucl
+ +wcatnucl*ecation_nucl&
+ +elipbond+elipang+eliplj+elipelec+wcat_tran*ecat_prottran+ecation_protang&
+ +wliptran*eliptran
+
+
#endif
#else
print *,"before xdrf3dcoord"
call xdrf3dfcoord(ixdrf, xoord, itmp, prec, iret)
+ print *,"after xdrf3dcoord", iret
#endif
#ifdef DEBUG
write (iout,'(10f8.3)') ((xoord(j,i),j=1,3),i=1,2*nres+2)
endif
enddo
do j=3,nres
+ mnum=molnum(j)
+ itj=itype(j,mnum)
+ if (itype(j,mnum).eq.ntyp1_molec(mnum)) cycle
+ if (itype(j-1,mnum).eq.ntyp1_molec(mnum)) cycle
+ if (itype(j-2,mnum).eq.ntyp1_molec(mnum)) cycle
if (theta(j).le.0.0d0) then
if (iprint.gt.0) &
write (iout,*) "Zero theta angle(s) in conformation",ii
open (iscpp_nucl,file=scpname_nucl,status='old')
call mygetenv('IONPAR_NUCL',ionnuclname)
open (iionnucl,file=ionnuclname,status='old')
+ call mygetenv('IONPAR_TRAN',iontranname)
+ open (iiontran,file=iontranname,status='old',action='read')
#ifndef OLDSCP
call reada(controlcard,"DTRISS",dtriss,1.001D0)
call reada(controlcard,"SSSCALE",ssscale,1.0D0)
dyn_ss=(index(controlcard,'DYN_SS').gt.0)
-
+ call reada(controlcard,"LIPSCALE",lipscale,1.0D0)
allocate(ww(max_eneW))
do i=1,n_eneW
key = wname(i)(:ilen(wname(i)))
wscpho=ww(48)
wpeppho=ww(49)
wcatnucl=ww(50)
+ wcat_tran=ww(56)
! print *,"KURWA",ww(48)
! "WSCBASE ","WPEPBASE ","WSCPHO ","WPEPPHO "
! "WVDWPP ","WELPP ","WVDWPSB ","WELPSB ","WVDWSB ",&
weights(48) =wscpho
weights(49) =wpeppho
weights(50) =wcatnucl
+ weights(56)=wcat_tran
! el--------
call card_concat(controlcard,.false.)
enddo
ip(5)=0.2
!DIR$ NOUNROLL
- do j=1,ntyp_molec(5)
+ do j=1,ntyp_molec(5)-1
do i=1,ntyp
! do j=1,ntyp_molec(5)
! write (*,*) "Im in ALAB", i, " ", j
END DO
allocate(aa_aq_cat(-ntyp:ntyp,ntyp),bb_aq_cat(-ntyp:ntyp,ntyp))
do i=1,ntyp
- do j=1,ntyp_molec(5)
+ do j=1,ntyp_molec(5)-1 !without zinc
epsij=epscat(i,j)
rrij=sigmacat(i,j)
rrij=rrij**expon
enddo
endif
-
+! here two denotes the Zn2+ and Cu2+
+ write(iout,*) "before TRANPARM"
+ allocate(aomicattr(0:3,2))
+ allocate(athetacattran(0:6,5,2))
+ allocate(agamacattran(3,5,2))
+ allocate(acatshiftdsc(5,2))
+ allocate(bcatshiftdsc(5,2))
+ allocate(demorsecat(5,2))
+ allocate(alphamorsecat(5,2))
+ allocate(x0catleft(5,2))
+ allocate(x0catright(5,2))
+ allocate(x0cattrans(5,2))
+ allocate(ntrantyp(2))
+ do i=1,1 ! currently only Zn2+
+
+ read(iiontran,*) ntrantyp(i)
+!ntrantyp=4
+!| ao0 ao1 ao2 ao3
+!ASP| a1 a2 a3 aa0 aa1 aa2 aa3 aa4 aa5 aa6 ad bd De alpha x0 -1 -.5
+!CYS| a1 a2 a3 aa0 aa1 aa2 aa3 aa4 aa5 aa6 ad bd De alpha x0left x0right x0transi
+!GLU| a1 a2 a3 aa0 aa1 aa2 aa3 aa4 aa5 aa6 ad bd De alpha x0 -1 -0.5
+!HIS| a1 a2 a3 aa0 aa1 aa2 aa3 aa4 aa5 aa6 ad bd De alpha x0 -1 -.5
+ read(iiontran,*) (aomicattr(j,i),j=0,3)
+ do j=1,ntrantyp(i)
+ read (iiontran,*) (agamacattran(k,j,i),k=1,3),&
+ (athetacattran(k,j,i),k=0,6),acatshiftdsc(j,i),bcatshiftdsc(j,i),&
+ demorsecat(j,i),alphamorsecat(j,i),x0catleft(j,i),x0catright(j,i),&
+ x0cattrans(j,i)
+ enddo
+ enddo
#ifdef CLUSTER
!
! Define the SC-p interaction constants
subroutine read_general_data(*)
use control_data, only:indpdb,symetr,r_cut_ele,rlamb_ele,ions,&
- scelemode,TUBEmode,tor_mode,energy_dec
+ scelemode,TUBEmode,tor_mode,energy_dec,r_cut_ang,r_cut_mart,&
+ rlamb_mart
use energy_data, only:distchainmax,tubeR0,tubecenter,dyn_ss
use geometry_data, only:boxxsize,boxysize,boxzsize,bordtubetop,&
- bordtubebot,tubebufthick,buftubebot,buftubetop
+ bordtubebot,tubebufthick,buftubebot,buftubetop,buflipbot, bufliptop,bordlipbot,bordliptop, &
+ lipbufthick,lipthick
! implicit none
! include "DIMENSIONS"
! include "DIMENSIONS.ZSCOPT"
! include "COMMON.FREE"
! include "COMMON.CONTROL"
! include "COMMON.ENERGIES"
+
character(len=800) :: controlcard
integer :: i,j,k,ii,n_ene_found
integer :: ind,itype1,itype2,itypf,itypsc,itypp
call reada(controlcard,'BOXX',boxxsize,100.0d0)
call reada(controlcard,'BOXY',boxysize,100.0d0)
call reada(controlcard,'BOXZ',boxzsize,100.0d0)
+ call reada(controlcard,"LIPTHICK",lipthick,0.0d0)
+ call reada(controlcard,"LIPAQBUF",lipbufthick,0.0d0)
+ if (lipthick.gt.0.0d0) then
+ bordliptop=(boxzsize+lipthick)/2.0
+ bordlipbot=bordliptop-lipthick
+ if ((bordliptop.gt.boxzsize).or.(bordlipbot.lt.0.0)) &
+ write(iout,*) "WARNING WRONG SIZE OF LIPIDIC PHASE"
+ buflipbot=bordlipbot+lipbufthick
+ bufliptop=bordliptop-lipbufthick
+ if ((lipbufthick*2.0d0).gt.lipthick) &
+ write(iout,*) "WARNING WRONG SIZE OF LIP AQ BUF"
+ endif !lipthick.gt.0
+ write(iout,*) "bordliptop=",bordliptop
+ write(iout,*) "bordlipbot=",bordlipbot
+ write(iout,*) "bufliptop=",bufliptop
+ write(iout,*) "buflipbot=",buflipbot
+
energy_dec=(index(controlcard,'ENERGY_DEC').gt.0)
call readi(controlcard,"SCELEMODE",scelemode,0)
call readi(controlcard,"OLDION",oldion,0)
call reada(controlcard,"R_CUT_ELE",r_cut_ele,25.0d0)
call reada(controlcard,"LAMBDA_ELE",rlamb_ele,0.3d0)
write(iout,*) "R_CUT_ELE=",r_cut_ele
+ call reada(controlcard,"R_CUT_MART",r_cut_mart,15.0d0)
+ call reada(controlcard,"LAMBDA_MART",rlamb_mart,0.3d0)
+ call reada(controlcard,"R_CUT_ANG",r_cut_ang,4.2d0)
check_conf=index(controlcard,"NO_CHECK_CONF").eq.0
call reada(controlcard,'DISTCHAINMAX',distchainmax,50.0d0)
call readi(controlcard,'SYM',symetr,1)
do i=nnt,nct
mnum=molnum(i)
iti=itype(i,mnum)
- if (iti.eq.ntyp1) then
- if (itype(i-1,molnum(i-1)).eq.ntyp1) then
+ if (iti.eq.ntyp1_molec(mnum)) then
+ if (itype(i-1,molnum(i-1)).eq.ntyp1_molec(mnum)) then
ichain=ichain+1
ires=0
write (ipdb,'(a)') 'TER'
write (ipdb,'(a)') 'TER'
do i=nnt,nct-1
mnum=molnum(i)
- if (itype(i,mnum).eq.ntyp1) cycle
+ if (itype(i,mnum).eq.ntyp1_molec(mnum)) cycle
if (itype(i,mnum).eq.10 .and. itype(i+1,mnum).ne.ntyp1_molec(mnum)) then
write (ipdb,30) ica(i),ica(i+1)
else if (itype(i,mnum).ne.10 .and. itype(i+1,mnum).ne.ntyp1_molec(mnum)) then
eello_turn6,eel_loc,edihcnstr,etors_d,estr,evdw2_14,esccor, &
ecationcation,ecation_prot, evdwpp,eespp ,evdwpsb,eelpsb, &
evdwsb, eelsb, estr_nucl,ebe_nucl,esbloc,etors_nucl,etors_d_nucl,&
- ecorr_nucl, ecorr3_nucl,epeppho, escpho, epepbase,escbase,ecation_nucl
+ ecorr_nucl, ecorr3_nucl,epeppho, escpho, epepbase,escbase,ecation_nucl,&
+ elipbond,elipang,eliplj,elipelec,ecat_prottran,ecation_protang,eliptran
+
integer :: ind_point(maxpoint),upindE,indE
epepbase= enetb(47,i,iparm)
escbase= enetb(46,i,iparm)
ecation_nucl= enetb(50,i,iparm)
+ elipbond=enetb(52,i,iparm)
+ elipang=enetb(53,i,iparm)
+ eliplj=enetb(54,i,iparm)
+ elipelec=enetb(55,i,iparm)
+ ecat_prottran=enetb(56,i,iparm)
+ ecation_protang=enetb(57,i,iparm)
+ eliptran=enetb(22,i,iparm)
#ifdef DEBUG
write (iout,'(3i5,6f5.2,15f12.3)') i,ib,iparm,(ft(l),l=1,6),&
evdw+evdw_t,evdw2,ees,evdw1,ecorr,eel_loc,estr,ebe,escloc,&
+wvdwsb*evdwsb+welsb*eelsb+wsbloc*esbloc+wtor_nucl*etors_nucl&
+wtor_d_nucl*etors_d_nucl+wcorr_nucl*ecorr_nucl+wcorr3_nucl*ecorr3_nucl&
+wscbase*escbase&
- +wpepbase*epepbase+wscpho*escpho+wpeppho*epeppho+wcatnucl*ecation_nucl
-
+ +wpepbase*epepbase+wscpho*escpho+wpeppho*epeppho+wcatnucl*ecation_nucl&
+ +elipbond+elipang+eliplj+elipelec+wcat_tran*ecat_prottran+ecation_protang&
+ +wliptran*eliptran
#else
+wvdwsb*evdwsb+welsb*eelsb+wsbloc*esbloc+wtor_nucl*etors_nucl&
+wtor_d_nucl*etors_d_nucl+wcorr_nucl*ecorr_nucl+wcorr3_nucl*ecorr3_nucl&
+wscbase*escbase&
- +wpepbase*epepbase+wscpho*escpho+wpeppho*epeppho+wcatnucl*ecation_nucl
+ +wpepbase*epepbase+wscpho*escpho+wpeppho*epeppho+wcatnucl*ecation_nucl&
+ +elipbond+elipang+eliplj+elipelec+wcat_tran*ecat_prottran+ecation_protang&
+ +wliptran*eliptran
+
epepbase= enetb(47,i,iparm)
escbase= enetb(46,i,iparm)
ecation_nucl=enetb(50,i,iparm)
+ elipbond=enetb(52,i,iparm)
+ elipang=enetb(53,i,iparm)
+ eliplj=enetb(54,i,iparm)
+ elipelec=enetb(55,i,iparm)
+ ecat_prottran=enetb(56,i,iparm)
+ ecation_protang=enetb(57,i,iparm)
+ eliptran=enetb(22,i,iparm)
#ifdef SPLITELE
etot=wsc*(evdw+ft(6)*evdw_t)+wscp*evdw2+ft(1)*welec*ees &
+wvdwpp*evdw1 &
*ft(1)+wtor_d_nucl*ft(2)*etors_d_nucl+wcorr_nucl*ecorr_nucl &
+wcorr3_nucl*ecorr3_nucl&
+wscbase*escbase&
- +ft(1)*wpepbase*epepbase+wscpho*escpho+wpeppho*epeppho+ wcatnucl*ecation_nucl
+ +ft(1)*wpepbase*epepbase+wscpho*escpho+wpeppho*epeppho+ wcatnucl*ecation_nucl&
+ +elipbond+elipang+eliplj+elipelec+wcat_tran*ecat_prottran+ecation_protang&
+ +wliptran*eliptran
+
#else
etot=wsc*(evdw+ft(6)*evdw_t)+wscp*evdw2 &
*ft(1)+wtor_d_nucl*ft(2)*etors_d_nucl+wcorr_nucl*ecorr_nucl &
+wcorr3_nucl*ecorr3_nucl&
+wscbase*escbase&
- +ft(1)*wpepbase*epepbase+wscpho*escpho+wpeppho*epeppho+ wcatnucl*ecation_nucl
+ +ft(1)*wpepbase*epepbase+wscpho*escpho+wpeppho*epeppho+ wcatnucl*ecation_nucl&
+ +elipbond+elipang+eliplj+elipelec+wcat_tran*ecat_prottran+ecation_protang&
+ +wliptran*eliptran
+
#endif
epepbase= enetb(47,t,iparm)
escbase= enetb(46,t,iparm)
ecation_nucl=enetb(50,t,iparm)
-
+ elipbond=enetb(52,t,iparm)
+ elipang=enetb(53,t,iparm)
+ eliplj=enetb(54,t,iparm)
+ elipelec=enetb(55,t,iparm)
+ ecat_prottran=enetb(56,t,iparm)
+ ecation_protang=enetb(57,t,iparm)
+ eliptran=enetb(22,t,iparm)
do k=0,nGridT
betaT=startGridT+k*delta_T
temper=betaT
+wcorr3_nucl*ecorr3_nucl&
+wscbase*escbase&
+ft(1)*wpepbase*epepbase+wscpho*escpho+wpeppho*epeppho &
- + wcatnucl*ecation_nucl
+ + wcatnucl*ecation_nucl&
+ +elipbond+elipang+eliplj+elipelec+wcat_tran*ecat_prottran+ecation_protang&
+ +wliptran*eliptran
+
eprim=ftprim(6)*evdw_t+ftprim(1)*welec*ees &
+wcorr3_nucl*ecorr3_nucl&
+wscbase*escbase&
+ft(1)*wpepbase*epepbase+wscpho*escpho+wpeppho*epeppho&
- + wcatnucl*ecation_nucl
+ + wcatnucl*ecation_nucl&
+ +elipbond+elipang+eliplj+elipelec+wcat_tran*ecat_prottran+ecation_protang&
+ +wliptran*eliptran
+
eprim=ftprim(6)*evdw_t+ftprim(1)*welec*(ees+evdw1) &
module wham_data
!---------------------------------------------------------------------------
!---------------------------------------------------------------------------
- integer,parameter :: max_eneW=50
+ integer,parameter :: max_eneW=57
integer,parameter :: maxQ=1
integer,parameter :: maxQ1=MaxQ+2
integer,parameter :: max_parm=1
#
# 9/23/2010 A. Liwo
-#FC=ifort
+FC=ifort
INSTALL_DIR = /users/software/mpich2-1.4.1p1_intel
-FC= ${INSTALL_DIR}/bin/mpif90
+#FC= ${INSTALL_DIR}/bin/mpif90
BINDIR = ../../bin
#OPT = -fast
FFLAGS = -fpp -c ${OPT}
-CPPFLAGS = -DLINUX -DUNRES -DMP -DMPI -DSPLITELE -DPROCOR -DNEWUNRES -DXDRFPDB
+CPPFLAGS = -DLINUX -DUNRES -DMP -DMPI -DSPLITELE -DPROCOR -DNEWUNRES -DXDRFPDB -CB -g
M4 = m4
M4FILE = underscore.m4
# ${FC} -Bstatic -o ${BINDIR}/xdrf2pdb1-mult xdrf2pdb1.o geomout.o rescode.o misc.o nazwy.o xdrf/libxdrf.a
xdrf2pdb-m: ${data} io_base.o xdrf2pdb-m.o xdrf/libxdrf.a
- ${FC} -Bstatic -o ${BINDIR}/xdrf2pdb-m-mult ${data} io_base.o xdrf2pdb-m.o xdrf/libxdrf.a
+ ${FC} -Bstatic -o ${BINDIR}/xdrf2pdb-m-mult ${data} io_base.o xdrf2pdb-m.o xdrf/libxdrf.a
xdrf2x: ${data2} xdrf2x.o xdrf/libxdrf.a
${FC} -o ${BINDIR}/xdrf2x-mult ${data2} xdrf2x.o xdrf/libxdrf.a
io_base.o: ../unres/io_base.F90
${FC} ${FFLAGS} ${CPPFLAGS} ../unres/io_base.F90
+geometry.o: ../unres/geometry.F90
+ ${FC} ${FFLAGS} ${CPPFLAGS} ../unres/geometry.F90
+
! include 'COMMON.CHAIN'
! include 'COMMON.INTERACT'
! include 'COMMON.SBRIDGE'
- use geometry_data, only: nres,c,nfrag
- use energy_data, only: itype,nnt,nct,nss,ihpb,jhpb,uconst_back
+ use geometry_data, only: nres,c,nfrag,boxxsize,boxysize,boxzsize
+ use energy_data, only: itype,nnt,nct,nss,ihpb,jhpb,uconst_back,molnum
use io_base!, only: maxres,ucase,iblnk,rescode,pdbout
-
+! use geometry, only: returnbox
implicit none
real(kind=4),allocatable,dimension(:,:) :: coord !(3,2*maxres)
real(kind=4) :: prec,time,potE,uconst,t_bath,qfrag(100)
real(kind=8) :: etot
- character(len=80) :: arg,seqfile,pdbfileX
+ character(len=80) :: arg,seqfile,pdbfileX,boxtraj
character(len=3),allocatable,dimension(:) :: sequenc !(maxres)
character(len=50) :: tytul
character(len=8) :: onethree,cfreq,cntraj,citraj
! external rescode
integer :: i,ii,j,k,kk,is,ie,ifreq,mnum,molec,iext,isize
integer :: iret,ixdrf,itraj,ntraj
-
+ print *,"begin program"
+! if(.not.allocated(molnum)) allocate(molnum(maxres))
ifreq=1
nres=0
mnum=1
molec=1
allocate(sequenc(maxres))
+ allocate(molnum(maxres))
allocate(itype(maxres,5))
- if (iargc().lt.5) then
+ if (iargc().lt.6) then
print '(2a)',&
"Usage: xdrf2pdb-m one/three seqfile cxfile ntraj itraj",&
- " [pdbfile] [freq]"
+ "boxsize [pdbfile] [freq]"
stop
endif
call getarg(1,onethree)
itype(i,mnum)=rescode(i,sequenc(i),1,molec)
enddo
else
- read(1,'(20(a3,1x))',end=11,err=11) (sequenc(i),i=1,maxres)
+ read(1,'(20(a3,i1))',end=11,err=11) (sequenc(i),molnum(i),i=1,maxres)
11 continue
nres=i
i=0
enddo
nres=i
do i=1,nres
- itype(i,mnum)=rescode(i,sequenc(i),0,molec)
+ itype(i,molnum(i))=rescode(i,sequenc(i),0,molnum(i))
enddo
print *,nres
print '(20(a3,1x))',(sequenc(i),i=1,nres)
read (cntraj,*) ntraj
call getarg(5,citraj)
read (citraj,*) itraj
- if (iargc().gt.5) then
- call getarg(6,pdbfileX)
+ call getarg(6,boxtraj)
+ read (boxtraj,*) boxxsize
+ boxysize=boxxsize
+ boxzsize=boxxsize
+ if (iargc().gt.6) then
+ call getarg(7,pdbfileX)
else
write(licz,'(bz,i3.3)') itraj
pdbfileX=arg(:iext)//'_'//licz//'.pdb'
endif
- if (iargc().gt.6) then
- call getarg(7,cfreq)
+ if (iargc().gt.7) then
+ call getarg(8,cfreq)
read (cfreq,*) ifreq
endif
! print *,"ifreq",ifreq," ntraj",ntraj," itraj",itraj
open(9,file=pdbfileX)
nnt = 1
+ mnum=molnum(1)
if (itype(1,mnum).eq.ntyp1) nnt = 2
nct=nres
+ mnum=molnum(nct)
if (itype(nres,mnum).eq.ntyp1) nct = nres-1
print *,"nnt",nnt," nct",nct
call xdrfopen(ixdrf,arg, "r", iret)
! write (*,'(e15.8,2e15.5,f12.5,$)') time,potE,uconst,t_bath
! write (*,'(i4,$)') nss,(ihpb(j),jhpb(j),j=1,nss)
! write (*,'(i4,20f7.4)') nfrag,(qfrag(i),i=1,nfrag)
-! write (*,'(8f10.5)') ((coord(k,j),k=1,3),j=1,isize)
+ do j=1,isize
+ write (*,'(3f10.5,i3)') (coord(k,j),k=1,3),j
+ enddo
if (mod(kk/ntraj,ifreq).eq.0 .and. mod(kk,ntraj).eq.itraj) then
if (isize .ne. nres+nct-nnt+1) then
print *,"Error: inconsistent sizes",isize,nres+nct-nnt+1
c(j,i+nres)=coord(j,ii+nres)
enddo
enddo
+ call returnbox
etot=potE
write (tytul,'(a,i6)') "Structure",kk
call pdbout(etot,tytul,9)
enddo
end
+ subroutine returnbox
+ use geometry_data, only: nres,c,nfrag,boxxsize,boxysize,boxzsize
+ use energy_data, only: itype,nnt,nct,nss,ihpb,jhpb,uconst_back,molnum
+ use io_base!, only: maxres,ucase,iblnk,rescode,pdbout
+ integer :: allareout,i,j,k,nojumpval,chain_beg,mnum
+ integer :: chain_end,ireturnval
+ real*8 :: difference,xi,boxsize,x,xtemp,box2shift
+
+ do i=1,nres
+ if (molnum(i).eq.5) then
+ c(1,i)=dmod(c(1,i),boxxsize)
+! if (c(1,i).lt.0) c(1,i)=c(1,i)+boxxsize
+ x=c(1,i)-c(1,2)
+ print *,"return box,before wrap",c(1,i)
+ boxsize=boxxsize
+ xtemp=dmod(x,boxsize)
+ if (dabs(xtemp-boxsize).lt.dabs(xtemp)) then
+ box2shift=xtemp-boxsize
+ else if (dabs(xtemp+boxsize).lt.dabs(xtemp)) then
+ box2shift=xtemp+boxsize
+ else
+ box2shift=xtemp
+ endif
+ xi=box2shift
+! print *,c(1,2),xi,xtemp,box2shift
+ c(1,i)=c(1,2)+xi
+ print *,"after",c(1,2),xi,xtemp,box2shift,c(1,i)
+
+ c(2,i)=dmod(c(2,i),boxysize)
+! if (c(2,i).lt.0) c(2,i)=c(2,i)+boxysize
+ x=c(2,i)-c(2,2)
+ boxsize=boxysize
+ xtemp=dmod(x,boxsize)
+ if (dabs(xtemp-boxsize).lt.dabs(xtemp)) then
+ box2shift=xtemp-boxsize
+ else if (dabs(xtemp+boxsize).lt.dabs(xtemp)) then
+ box2shift=xtemp+boxsize
+ else
+ box2shift=xtemp
+ endif
+ xi=box2shift
+ c(2,i)=c(2,2)+xi
+! c(3,i)=dmod(c(3,i),boxzsize)
+ if (c(3,i).lt.0) c(3,i)=c(3,i)+boxzsize
+ x=c(3,i)-c(3,2)
+ boxsize=boxzsize
+ xtemp=dmod(x,boxsize)
+ if (dabs(xtemp-boxsize).lt.dabs(xtemp)) then
+ box2shift=xtemp-boxsize
+ else if (dabs(xtemp+boxsize).lt.dabs(xtemp)) then
+ box2shift=xtemp+boxsize
+ else
+ box2shift=xtemp
+ endif
+ xi=box2shift
+ c(3,i)=c(3,2)+xi
+
+ c(1,i+nres)=dmod(c(1,i+nres),boxxsize)
+ c(2,i+nres)=dmod(c(2,i+nres),boxysize)
+ c(3,i+nres)=dmod(c(3,i+nres),boxzsize)
+ endif
+ enddo
+ return
+ end subroutine returnbox
+
! write (*,'(e15.8,2e15.5,f12.5,$)') time,potE,uconst,t_bath
! write (*,'(i4,$)') nss,(ihpb(j),jhpb(j),j=1,nss)
! write (*,'(i4,20f7.4)') nfrag,(qfrag(i),i=1,nfrag)
-! write (*,'(8f10.5)') ((coord(k,j),k=1,3),j=1,isize)
+ do j=1,isize
+ write (*,'(3f10.5,i3)') (coord(k,j),k=1,3),j
+ enddo
if (kk.ge.is .and. mod(kk,ifreq).eq.0) then
if (isize .ne. nres+nct-nnt+1) then
print *,"Error: inconsistent sizes",isize,nres+nct-nnt+1