1 --------------------------------------------------------------------------------
3 --------------------------------------------------------------------------------
4 Input file : 1DKZ-gab-ene.inp
5 Output file : 1DKZ-gab-ene.out_GB000
7 Sidechain potential file :
8 /users/adam/unres/PARAM/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
9 SCp potential file : /users/adam/unres/PARAM/scp.parm
10 Electrostatic potential file : /users/adam/unres/PARAM/electr_631Gdp.parm
11 Cumulant coefficient file :
12 /users/adam/unres/PARAM/fourier_opt.parm.1igd_hc_iter3_3
13 Torsional parameter file : /users/adam/unres/PARAM/torsion_631Gdp.parm
14 Double torsional parameter file :
15 /users/adam/unres/PARAM/torsion_double_631Gdp.parm
16 SCCOR parameter file : /users/adam/unres/PARAM/rotcorr_AM1.parm
17 Bond & inertia constant file : /users/adam/unres/PARAM/bond.parm
18 Bending parameter file : /users/adam/unres/PARAM/thetaml.5parm
19 Rotamer parameter file : /users/adam/unres/PARAM/scgauss.parm
20 Threading database : /users/adam/unres/PARAM/patterns.cart
21 --------------------------------------------------------------------------------
22 ********************************************************************************
23 United-residue force field calculation - parallel job.
24 ********************************************************************************
25 ### LAST MODIFIED 4/25/08 7:29PM by adam
26 ++++ Compile info ++++
27 Version 2.3 build 3385
28 compiled Mon Feb 20 13:36:59 2012
29 compiled by aks255@matrix.chem.cornell.edu
31 OS release: 2.6.34.8-68.fc13.x86_64
32 OS version: #1 SMP Thu Feb 17 15:03:58 UTC 2011
34 CPPFLAGS = -DLINUX -DUNRES -DMP -DMPI \\
35 -DPGI -DSPLITELE -DISNAN -DAMD64 \\
37 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
38 INSTALL_DIR = /users/software/mpich-1.2.7p1_int...
42 FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include
43 FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)...
44 FFLAGS2 = -c -w -O0 -I$(INSTALL_DIR)/include
45 FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report ...
46 BIN = ../bin/unres_Tc_procor_oldparm_em64-D-sym...
47 LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf_em64/l...
50 object = unres.o arcos.o cartprint.o chainbuild...
51 ++++ End of compile info ++++
53 Potential is GB , exponents are 6 12
55 Disulfide bridge parameters:
56 S-S bridge energy: -5.50
57 d0cm: 3.78 akcm: 15.10
58 akth: 11.00 akct: 12.00
59 v1ss: -1.08 v2ss: 7.61 v3ss: 13.70
60 MPI: node= 0 iseed= -3059743
61 ran_num 0.781354584299726
67 Time limit (min): 960.0
69 DISTCHAINMAX 100.000000000000
70 Library routine used to diagonalize matrices.
72 Energy-term weights (unscaled):
74 WSCC= 1.352790 (SC-SC)
76 WELEC= 0.715340 (p-p electr)
77 WVDWPP= 0.113710 (p-p VDW)
78 WBOND= 1.000000 (stretching)
79 WANG= 1.138730 (bending)
80 WSCLOC= 0.162580 (SC local)
81 WTOR= 1.985990 (torsional)
82 WTORD= 1.570690 (double torsional)
83 WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
84 WEL_LOC= 0.160360 (multi-body 3-rd order)
85 WCORR4= 0.428870 (multi-body 4th order)
86 WCORR5= 0.000000 (multi-body 5th order)
87 WCORR6= 0.000000 (multi-body 6th order)
88 WSCCOR= 0.000000 (back-scloc correlation)
89 WTURN3= 1.687220 (turns, 3rd order)
90 WTURN4= 0.662300 (turns, 4th order)
91 WTURN6= 0.000000 (turns, 6th order)
93 Hydrogen-bonding correlation between contact pairs of peptide groups
95 Scaling factor of 1,4 SC-p interactions: 0.400
96 General scaling factor of SC-p interactions: 1.000
98 Energy-term weights (scaled):
100 WSCC= 1.352790 (SC-SC)
101 WSCP= 1.593040 (SC-p)
102 WELEC= 0.715340 (p-p electr)
103 WVDWPP= 0.113710 (p-p VDW)
104 WBOND= 1.000000 (stretching)
105 WANG= 1.138730 (bending)
106 WSCLOC= 0.162580 (SC local)
107 WTOR= 1.985990 (torsional)
108 WTORD= 1.570690 (double torsional)
109 WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
110 WEL_LOC= 0.160360 (multi-body 3-rd order)
111 WCORR4= 0.428870 (multi-body 4th order)
112 WCORR5= 0.000000 (multi-body 5th order)
113 WCORR6= 0.000000 (multi-body 6th order)
114 WSCCOR= 0.000000 (back-scloc correlatkion)
115 WTURN3= 1.687220 (turns, 3rd order)
116 WTURN4= 0.662300 (turns, 4th order)
117 WTURN6= 0.000000 (turns, 6th order)
118 Reference temperature for weights calculation: 300.000000000000
119 Parameters of the SS-bond potential:
120 D0CM 3.78000000000000 AKCM 15.1000000000000 AKTH
121 11.0000000000000 AKCT 12.0000000000000
122 V1SS -1.08000000000000 V2SS 7.61000000000000 V3SS
124 EBR -5.50000000000000
125 PDB data will be read from file 1DKZ.pdb
126 2 6 VAL 65.777 121.306 46.779
127 3 5 LEU 65.714 123.947 44.045
128 4 5 LEU 65.434 121.192 41.436
129 5 5 LEU 64.778 117.442 41.198
130 6 16 ASP 66.110 114.854 38.743
131 7 6 VAL 62.982 113.037 37.571
132 8 11 THR 61.870 110.458 35.021
133 9 20 PRO 59.695 112.289 32.485
134 10 5 LEU 57.857 109.143 31.317
135 11 12 SER 57.121 105.673 32.685
136 12 5 LEU 59.700 102.881 32.202
137 13 10 GLY 58.770 99.204 31.989
138 14 4 ILE 58.655 96.082 29.850
139 15 15 GLU 56.418 94.330 27.399
140 16 11 THR 54.304 91.528 28.856
141 17 2 MET 52.016 88.922 27.234
142 18 10 GLY 49.294 90.540 25.151
143 19 10 GLY 51.631 93.257 23.870
144 20 6 VAL 50.920 95.521 26.827
145 21 2 MET 53.421 97.781 28.572
146 22 11 THR 53.949 96.882 32.198
147 23 11 THR 55.474 99.726 34.197
148 24 5 LEU 58.410 99.117 36.528
149 25 4 ILE 59.214 102.797 37.264
150 26 9 ALA 56.392 105.341 37.161
151 27 19 LYS 56.382 108.743 35.505
152 28 14 ASN 57.822 111.611 37.547
153 29 11 THR 59.804 109.382 39.849
154 30 11 THR 62.903 111.025 41.279
155 31 4 ILE 66.204 109.242 40.680
156 32 20 PRO 68.231 107.368 41.802
157 33 11 THR 65.576 104.663 42.126
158 34 19 LYS 65.455 100.853 41.987
159 35 17 HIS 62.275 98.815 41.474
160 36 12 SER 61.700 95.126 40.751
161 37 13 GLN 58.911 92.695 39.878
162 38 6 VAL 58.829 88.952 39.192
163 39 3 PHE 57.427 87.661 35.908
164 40 12 SER 57.120 84.186 34.419
165 41 11 THR 56.934 82.270 31.154
166 42 9 ALA 53.898 82.384 28.872
167 43 15 GLU 54.390 78.840 27.508
168 44 16 ASP 55.146 75.362 28.902
169 45 14 ASN 58.804 74.371 28.643
170 46 13 GLN 59.739 77.922 27.550
171 47 12 SER 63.534 78.166 27.595
172 48 9 ALA 63.951 81.936 27.358
173 49 6 VAL 62.139 85.228 27.922
174 50 12 SER 62.654 88.418 25.924
175 51 4 ILE 62.916 91.644 27.933
176 52 17 HIS 61.747 94.530 25.775
177 53 6 VAL 62.427 97.786 27.640
178 54 5 LEU 59.887 100.550 27.051
179 55 13 GLN 59.557 104.267 27.811
180 56 10 GLY 56.140 105.914 27.545
181 57 15 GLU 52.596 106.292 28.892
182 58 18 ARG 50.698 104.104 26.420
183 59 19 LYS 49.063 100.785 27.334
184 60 18 ARG 50.090 99.192 24.051
185 61 9 ALA 53.798 98.353 24.178
186 62 9 ALA 54.100 99.174 20.457
187 63 16 ASP 52.947 102.766 21.053
188 64 14 ASN 55.817 103.387 23.444
189 65 19 LYS 59.449 104.221 22.875
190 66 12 SER 61.564 101.096 22.638
191 67 5 LEU 64.786 101.487 24.592
192 68 10 GLY 66.133 98.093 23.540
193 69 13 GLN 65.789 94.372 24.270
194 70 3 PHE 67.742 91.309 25.329
195 71 14 ASN 67.024 87.667 26.165
196 72 5 LEU 67.527 85.580 29.277
197 73 16 ASP 67.912 81.892 28.309
198 74 10 GLY 68.633 78.640 30.149
199 75 4 ILE 65.219 78.468 31.805
200 76 14 ASN 64.709 74.811 32.799
201 77 20 PRO 61.604 72.848 31.693
202 78 9 ALA 58.559 73.831 33.736
203 79 20 PRO 54.845 74.429 33.375
204 80 18 ARG 53.988 77.909 32.098
205 81 10 GLY 53.780 80.487 34.886
206 82 2 MET 56.066 78.613 37.248
207 83 20 PRO 59.512 80.084 36.498
208 84 13 GLN 60.474 83.192 38.501
209 85 4 ILE 62.178 85.798 36.347
210 86 15 GLU 62.950 88.805 38.495
211 87 6 VAL 63.241 91.976 36.432
212 88 11 THR 64.896 94.989 38.053
213 89 3 PHE 65.006 98.580 36.758
214 90 16 ASP 67.772 100.582 38.456
215 91 4 ILE 68.428 104.246 37.623
216 92 16 ASP 71.556 105.659 39.253
217 93 9 ALA 72.628 109.212 40.167
218 94 16 ASP 74.133 109.680 36.691
219 95 10 GLY 70.736 108.878 35.175
220 96 4 ILE 71.871 105.583 33.607
221 97 5 LEU 69.172 102.861 33.535
222 98 17 HIS 70.333 99.323 34.342
223 99 6 VAL 67.745 96.618 33.521
224 100 12 SER 68.356 93.045 34.688
225 101 9 ALA 66.487 89.727 34.408
226 102 19 LYS 67.337 86.883 36.759
227 103 16 ASP 66.054 83.311 36.798
228 104 19 LYS 65.653 82.464 40.475
229 105 14 ASN 65.977 78.690 39.896
230 106 12 SER 69.249 78.787 37.964
231 107 10 GLY 70.564 82.109 39.174
232 108 19 LYS 71.393 83.115 35.600
233 109 15 GLU 71.109 86.841 34.794
234 110 13 GLN 71.256 89.058 31.719
235 111 19 LYS 71.447 92.839 31.669
236 112 4 ILE 71.045 95.833 29.391
237 113 11 THR 72.361 99.286 30.198
238 114 4 ILE 70.720 102.391 28.738
239 115 19 LYS 72.532 105.760 28.658
240 116 9 ALA 70.761 108.731 30.281
241 117 12 SER 70.497 110.477 26.914
242 118 12 SER 68.553 107.603 25.349
243 119 10 GLY 64.788 107.549 25.064
244 120 5 LEU 62.566 110.423 23.972
245 121 14 ASN 63.621 114.078 23.854
246 122 15 GLU 61.793 116.973 25.556
247 123 16 ASP 59.259 117.673 22.803
248 124 15 GLU 58.630 113.955 22.228
249 125 4 ILE 57.935 113.625 25.954
250 126 13 GLN 55.308 116.351 25.615
251 127 19 LYS 53.827 114.630 22.560
252 128 2 MET 53.714 111.291 24.450
253 129 6 VAL 51.800 112.797 27.354
254 130 18 ARG 49.461 114.490 24.850
255 131 16 ASP 48.734 111.295 22.905
256 132 9 ALA 48.278 109.211 26.051
257 133 15 GLU 45.572 111.640 27.172
258 134 9 ALA 44.081 111.795 23.698
259 135 14 ASN 43.873 107.979 23.647
260 136 9 ALA 42.887 107.271 27.245
261 137 15 GLU 39.694 105.475 26.192
262 138 9 ALA 41.244 103.458 23.359
263 139 16 ASP 43.950 102.377 25.807
264 140 18 ARG 41.353 101.334 28.371
265 141 19 LYS 39.644 99.243 25.686
266 142 3 PHE 42.994 97.686 24.727
267 143 15 GLU 43.764 96.913 28.369
268 144 15 GLU 40.447 95.152 28.966
269 145 5 LEU 40.838 93.240 25.677
270 146 6 VAL 44.201 91.869 26.829
271 147 13 GLN 42.724 91.090 30.268
272 148 11 THR 40.005 89.087 28.506
273 149 18 ARG 42.401 87.372 26.095
274 150 14 ASN 44.775 86.424 28.914
275 151 13 GLN 41.905 85.082 31.067
276 152 10 GLY 40.704 83.019 28.108
277 153 16 ASP 44.237 81.707 27.505
278 154 17 HIS 44.452 80.585 31.142
279 155 5 LEU 41.059 78.912 30.816
280 156 5 LEU 42.080 77.173 27.616
281 157 17 HIS 45.452 76.042 29.023
282 158 12 SER 44.036 74.972 32.406
283 159 11 THR 41.048 73.125 31.003
284 160 18 ARG 43.289 71.112 28.653
285 161 19 LYS 45.520 70.075 31.578
286 162 13 GLN 42.488 69.097 33.616
287 163 6 VAL 40.986 67.001 30.787
288 164 15 GLU 44.183 64.955 30.578
289 165 15 GLU 44.394 64.590 34.348
290 166 9 ALA 40.770 63.442 34.431
291 167 10 GLY 41.146 60.838 31.692
292 168 16 ASP 38.403 58.200 31.920
293 169 19 LYS 36.905 60.009 34.894
294 170 5 LEU 35.426 62.458 32.399
295 171 20 PRO 32.190 61.187 30.732
296 172 9 ALA 32.213 61.062 26.913
297 173 16 ASP 29.305 63.515 26.447
298 174 16 ASP 31.118 66.030 28.656
299 175 19 LYS 34.505 65.648 26.989
300 176 11 THR 32.932 66.140 23.572
301 177 9 ALA 31.232 69.391 24.570
302 178 4 ILE 34.303 70.613 26.441
303 179 15 GLU 36.725 69.943 23.613
304 180 12 SER 34.537 71.605 20.998
305 181 9 ALA 34.327 74.647 23.281
306 182 5 LEU 38.103 74.595 23.724
307 183 11 THR 38.675 74.584 19.976
308 184 9 ALA 36.192 77.441 19.593
309 185 5 LEU 37.893 79.348 22.420
310 186 15 GLU 41.346 78.912 20.898
311 187 11 THR 40.060 80.306 17.599
312 188 9 ALA 38.534 83.299 19.382
313 189 5 LEU 41.794 84.044 21.196
314 190 19 LYS 43.416 84.512 17.763
315 191 10 GLY 41.125 87.459 17.008
316 192 15 GLU 40.423 90.920 18.439
317 193 16 ASP 36.739 90.503 19.277
318 194 19 LYS 36.356 90.691 23.064
319 195 9 ALA 32.712 89.676 23.045
320 196 9 ALA 33.563 86.624 20.939
321 197 4 ILE 36.319 85.561 23.364
322 198 15 GLU 33.956 86.070 26.298
323 199 9 ALA 31.272 84.068 24.461
324 200 19 LYS 33.560 81.083 24.092
325 201 2 MET 34.753 81.310 27.708
326 202 13 GLN 31.082 81.343 28.705
327 203 15 GLU 30.277 78.257 26.621
328 204 5 LEU 33.256 76.495 28.207
329 205 9 ALA 32.009 77.494 31.675
330 206 13 GLN 28.566 76.123 30.803
331 207 6 VAL 29.748 72.687 29.658
332 208 12 SER 32.700 72.060 32.019
333 209 13 GLN 30.744 71.543 35.272
334 210 19 LYS 31.518 67.819 35.552
335 211 5 LEU 35.191 68.393 34.674
336 212 2 MET 35.424 71.106 37.323
337 213 15 GLU 33.930 68.743 39.917
338 214 4 ILE 36.492 66.054 39.066
339 215 9 ALA 39.458 68.439 38.828
340 216 13 GLN 38.436 69.996 42.145
341 218 14 ASN 51.409 86.848 38.000
342 219 18 ARG 52.535 88.441 34.691
343 220 5 LEU 53.957 86.385 31.774
344 221 5 LEU 56.663 87.085 29.164
345 222 5 LEU 56.996 85.756 25.610
346 223 11 THR 60.168 84.413 23.938
347 224 10 GLY 61.287 86.364 20.727
349 1 21 D 66.057 124.061 49.388 66.057 124.061 49.388
350 2 6 VAL 65.777 121.306 46.779 66.053 121.635 47.396
351 3 5 LEU 65.714 123.947 44.045 66.613 125.697 43.189
352 4 5 LEU 65.434 121.192 41.436 65.925 121.288 40.864
353 5 5 LEU 64.778 117.442 41.198 63.279 116.967 42.649
354 6 16 ASP 66.110 114.854 38.743 68.068 114.870 39.056
355 7 6 VAL 62.982 113.037 37.571 61.936 114.015 37.881
356 8 11 THR 61.870 110.458 35.021 61.699 109.129 35.619
357 9 20 PRO 59.695 112.289 32.485 60.900 112.223 31.770
358 10 5 LEU 57.857 109.143 31.317 57.615 109.638 29.269
359 11 12 SER 57.121 105.673 32.685 55.891 105.493 32.963
360 12 5 LEU 59.700 102.881 32.202 61.523 103.917 32.343
361 13 10 GLY 58.770 99.204 31.989 58.770 99.204 31.989
362 14 4 ILE 58.655 96.082 29.850 59.286 94.641 30.947
363 15 15 GLU 56.418 94.330 27.399 55.999 93.755 24.737
364 16 11 THR 54.304 91.528 28.856 53.891 91.977 30.171
365 17 2 MET 52.016 88.922 27.234 50.806 86.755 27.746
366 18 10 GLY 49.294 90.540 25.151 49.294 90.540 25.151
367 19 10 GLY 51.631 93.257 23.870 51.631 93.257 23.870
368 20 6 VAL 50.920 95.521 26.827 50.112 95.238 28.019
369 21 2 MET 53.421 97.781 28.572 54.726 100.073 29.017
370 22 11 THR 53.949 96.882 32.198 53.800 95.571 32.802
371 23 11 THR 55.474 99.726 34.197 54.933 101.061 34.384
372 24 5 LEU 58.410 99.117 36.528 59.239 97.450 36.116
373 25 4 ILE 59.214 102.797 37.264 61.091 103.101 37.572
374 26 9 ALA 56.392 105.341 37.161 55.885 105.418 37.716
375 27 19 LYS 56.382 108.743 35.505 54.527 110.832 34.270
376 28 14 ASN 57.822 111.611 37.547 56.578 112.951 36.852
377 29 11 THR 59.804 109.382 39.849 59.763 107.927 39.994
378 30 11 THR 62.903 111.025 41.279 62.590 111.693 42.518
379 31 4 ILE 66.204 109.242 40.680 66.649 109.365 38.804
380 32 20 PRO 68.231 107.368 41.802 69.169 107.847 42.715
381 33 11 THR 65.576 104.663 42.126 64.287 104.906 41.488
382 34 19 LYS 65.455 100.853 41.987 67.495 98.524 42.930
383 35 17 HIS 62.275 98.815 41.474 60.813 101.121 41.814
384 36 12 SER 61.700 95.126 40.751 62.770 94.752 41.285
385 37 13 GLN 58.911 92.695 39.878 56.457 93.338 38.743
386 38 6 VAL 58.829 88.952 39.192 59.120 87.876 40.142
387 39 3 PHE 57.427 87.661 35.908 57.515 90.471 35.060
388 40 12 SER 57.120 84.186 34.419 56.543 83.173 34.923
389 41 11 THR 56.934 82.270 31.154 57.709 81.066 31.294
390 42 9 ALA 53.898 82.384 28.872 53.824 82.882 28.296
391 43 15 GLU 54.390 78.840 27.508 54.619 78.827 26.773
392 44 16 ASP 55.146 75.362 28.902 53.436 74.422 29.327
393 45 14 ASN 58.804 74.371 28.643 59.751 72.873 27.701
394 46 13 GLN 59.739 77.922 27.550 58.769 80.572 27.430
395 47 12 SER 63.534 78.166 27.595 64.122 77.801 26.535
396 48 9 ALA 63.951 81.936 27.358 64.425 82.079 26.767
397 49 6 VAL 62.139 85.228 27.922 61.914 85.331 29.383
398 50 12 SER 62.654 88.418 25.924 62.416 88.124 24.723
399 51 4 ILE 62.916 91.644 27.933 63.441 91.488 29.514
400 52 17 HIS 61.747 94.530 25.775 60.574 95.704 23.582
401 53 6 VAL 62.427 97.786 27.640 63.637 98.138 28.375
402 54 5 LEU 59.887 100.550 27.051 58.321 99.258 26.267
403 55 13 GLN 59.557 104.267 27.811 61.156 106.582 27.722
404 56 10 GLY 56.140 105.914 27.545 56.140 105.914 27.545
405 57 15 GLU 52.596 106.292 28.892 53.005 107.662 30.483
406 58 18 ARG 50.698 104.104 26.420 49.534 105.306 23.894
407 59 19 LYS 49.063 100.785 27.334 47.951 101.870 29.093
408 60 18 ARG 50.090 99.192 24.051 47.954 98.603 21.181
409 61 9 ALA 53.798 98.353 24.178 54.085 97.649 24.254
410 62 9 ALA 54.100 99.174 20.457 53.700 98.829 19.903
411 63 16 ASP 52.947 102.766 21.053 51.019 102.606 20.637
412 64 14 ASN 55.817 103.387 23.444 54.869 102.913 25.115
413 65 19 LYS 59.449 104.221 22.875 61.737 105.425 22.107
414 66 12 SER 61.564 101.096 22.638 61.890 100.127 21.913
415 67 5 LEU 64.786 101.487 24.592 64.454 102.774 26.208
416 68 10 GLY 66.133 98.093 23.540 66.133 98.093 23.540
417 69 13 GLN 65.789 94.372 24.270 64.258 93.099 22.243
418 70 3 PHE 67.742 91.309 25.329 67.932 91.922 28.248
419 71 14 ASN 67.024 87.667 26.165 66.593 87.094 24.316
420 72 5 LEU 67.527 85.580 29.277 67.379 85.394 31.338
421 73 16 ASP 67.912 81.892 28.309 69.559 81.459 27.216
422 74 10 GLY 68.633 78.640 30.149 68.633 78.640 30.149
423 75 4 ILE 65.219 78.468 31.805 63.953 79.900 31.677
424 76 14 ASN 64.709 74.811 32.799 66.218 74.406 34.009
425 77 20 PRO 61.604 72.848 31.693 62.626 71.882 31.575
426 78 9 ALA 58.559 73.831 33.736 58.803 74.370 34.218
427 79 20 PRO 54.845 74.429 33.375 54.826 73.637 34.527
428 80 18 ARG 53.988 77.909 32.098 50.799 79.496 31.081
429 81 10 GLY 53.780 80.487 34.886 53.780 80.487 34.886
430 82 2 MET 56.066 78.613 37.248 55.232 76.893 38.102
431 83 20 PRO 59.512 80.084 36.498 59.226 79.583 35.226
432 84 13 GLN 60.474 83.192 38.501 60.163 82.402 41.120
433 85 4 ILE 62.178 85.798 36.347 62.326 85.299 34.786
434 86 15 GLU 62.950 88.805 38.495 64.163 89.549 40.863
435 87 6 VAL 63.241 91.976 36.432 62.542 92.192 35.178
436 88 11 THR 64.896 94.989 38.053 65.797 94.789 39.181
437 89 3 PHE 65.006 98.580 36.758 63.142 98.611 34.397
438 90 16 ASP 67.772 100.582 38.456 69.433 100.436 39.526
439 91 4 ILE 68.428 104.246 37.623 67.016 105.176 36.706
440 92 16 ASP 71.556 105.659 39.253 73.038 105.354 37.970
441 93 9 ALA 72.628 109.212 40.167 73.163 109.377 40.681
442 94 16 ASP 74.133 109.680 36.691 76.021 109.136 36.893
443 95 10 GLY 70.736 108.878 35.175 70.736 108.878 35.175
444 96 4 ILE 71.871 105.583 33.607 73.740 105.286 33.397
445 97 5 LEU 69.172 102.861 33.535 67.183 102.298 33.007
446 98 17 HIS 70.333 99.323 34.342 72.644 100.389 35.311
447 99 6 VAL 67.745 96.618 33.521 66.587 96.761 32.625
448 100 12 SER 68.356 93.045 34.688 68.741 92.980 35.899
449 101 9 ALA 66.487 89.727 34.408 66.222 89.546 33.716
450 102 19 LYS 67.337 86.883 36.759 68.924 87.171 39.356
451 103 16 ASP 66.054 83.311 36.798 65.906 81.478 36.038
452 104 19 LYS 65.653 82.464 40.475 63.880 84.522 42.153
453 105 14 ASN 65.977 78.690 39.896 65.801 76.975 38.877
454 106 12 SER 69.249 78.787 37.964 69.028 79.050 36.752
455 107 10 GLY 70.564 82.109 39.174 70.564 82.109 39.174
456 108 19 LYS 71.393 83.115 35.600 71.808 80.789 33.453
457 109 15 GLU 71.109 86.841 34.794 71.672 89.072 36.389
458 110 13 GLN 71.256 89.058 31.719 72.088 87.961 30.025
459 111 19 LYS 71.447 92.839 31.669 73.061 93.759 34.054
460 112 4 ILE 71.045 95.833 29.391 69.750 96.294 28.050
461 113 11 THR 72.361 99.286 30.198 73.579 99.440 30.941
462 114 4 ILE 70.720 102.391 28.738 68.922 101.947 28.329
463 115 19 LYS 72.532 105.760 28.658 74.070 106.225 26.204
464 116 9 ALA 70.761 108.731 30.281 71.076 109.173 30.809
465 117 12 SER 70.497 110.477 26.914 71.612 110.481 26.313
466 118 12 SER 68.553 107.603 25.349 69.236 106.545 25.415
467 119 10 GLY 64.788 107.549 25.064 64.788 107.549 25.064
468 120 5 LEU 62.566 110.423 23.972 60.643 109.670 23.514
469 121 14 ASN 63.621 114.078 23.854 63.374 114.781 21.994
470 122 15 GLU 61.793 116.973 25.556 62.102 117.642 25.726
471 123 16 ASP 59.259 117.673 22.803 59.809 119.186 21.657
472 124 15 GLU 58.630 113.955 22.228 60.726 112.807 20.820
473 125 4 ILE 57.935 113.625 25.954 59.277 113.796 27.318
474 126 13 GLN 55.308 116.351 25.615 55.453 117.069 25.423
475 127 19 LYS 53.827 114.630 22.560 53.816 113.083 19.955
476 128 2 MET 53.714 111.291 24.450 54.433 109.294 24.988
477 129 6 VAL 51.800 112.797 27.354 52.181 113.594 28.517
478 130 18 ARG 49.461 114.490 24.850 51.528 117.107 22.987
479 131 16 ASP 48.734 111.295 22.905 49.781 111.223 21.232
480 132 9 ALA 48.278 109.211 26.051 48.769 109.158 26.632
481 133 15 GLU 45.572 111.640 27.172 45.706 112.349 27.396
482 134 9 ALA 44.081 111.795 23.698 44.466 112.001 23.075
483 135 14 ASN 43.873 107.979 23.647 44.951 107.879 21.995
484 136 9 ALA 42.887 107.271 27.245 42.704 107.779 27.776
485 137 15 GLU 39.694 105.475 26.192 39.079 105.805 25.876
486 138 9 ALA 41.244 103.458 23.359 41.601 103.760 22.756
487 139 16 ASP 43.950 102.377 25.807 45.640 103.382 25.649
488 140 18 ARG 41.353 101.334 28.371 38.911 102.338 31.201
489 141 19 LYS 39.644 99.243 25.686 37.145 100.073 24.795
490 142 3 PHE 42.994 97.686 24.727 45.843 97.048 24.142
491 143 15 GLU 43.764 96.913 28.369 43.839 97.415 28.938
492 144 15 GLU 40.447 95.152 28.966 37.958 96.403 28.470
493 145 5 LEU 40.838 93.240 25.677 40.993 93.087 23.594
494 146 6 VAL 44.201 91.869 26.829 45.557 92.410 26.746
495 147 13 GLN 42.724 91.090 30.268 42.056 91.516 32.619
496 148 11 THR 40.005 89.087 28.506 38.781 89.514 27.843
497 149 18 ARG 42.401 87.372 26.095 42.822 87.725 25.571
498 150 14 ASN 44.775 86.424 28.914 46.306 87.714 28.910
499 151 13 GLN 41.905 85.082 31.067 40.444 87.065 32.434
500 152 10 GLY 40.704 83.019 28.108 40.704 83.019 28.108
501 153 16 ASP 44.237 81.707 27.505 46.209 81.774 27.283
502 154 17 HIS 44.452 80.585 31.142 44.014 80.424 33.805
503 155 5 LEU 41.059 78.912 30.816 39.032 79.425 31.074
504 156 5 LEU 42.080 77.173 27.616 42.708 77.203 25.609
505 157 17 HIS 45.452 76.042 29.023 48.109 76.101 29.717
506 158 12 SER 44.036 74.972 32.406 43.902 75.832 33.320
507 159 11 THR 41.048 73.125 31.003 39.767 73.583 30.471
508 160 18 ARG 43.289 71.112 28.653 43.897 72.836 25.002
509 161 19 LYS 45.520 70.075 31.578 45.899 70.546 32.045
510 162 13 GLN 42.488 69.097 33.616 41.540 71.380 34.881
511 163 6 VAL 40.986 67.001 30.787 40.437 67.307 29.463
512 164 15 GLU 44.183 64.955 30.578 44.874 65.243 30.426
513 165 15 GLU 44.394 64.590 34.348 44.533 65.154 34.838
514 166 9 ALA 40.770 63.442 34.431 40.165 63.868 34.254
515 167 10 GLY 41.146 60.838 31.692 41.146 60.838 31.692
516 168 16 ASP 38.403 58.200 31.920 39.252 56.514 31.334
517 169 19 LYS 36.905 60.009 34.894 38.832 60.514 37.419
518 170 5 LEU 35.426 62.458 32.399 35.620 64.353 31.515
519 171 20 PRO 32.190 61.187 30.732 31.692 61.802 31.888
520 172 9 ALA 32.213 61.062 26.913 32.045 60.460 26.486
521 173 16 ASP 29.305 63.515 26.447 27.596 62.512 26.693
522 174 16 ASP 31.118 66.030 28.656 30.407 65.814 30.479
523 175 19 LYS 34.505 65.648 26.989 37.024 64.268 26.244
524 176 11 THR 32.932 66.140 23.572 32.115 65.285 22.738
525 177 9 ALA 31.232 69.391 24.570 30.685 69.448 25.095
526 178 4 ILE 34.303 70.613 26.441 34.824 69.988 28.176
527 179 15 GLU 36.725 69.943 23.613 38.233 67.626 23.777
528 180 12 SER 34.537 71.605 20.998 33.506 70.987 20.593
529 181 9 ALA 34.327 74.647 23.281 33.986 74.645 23.955
530 182 5 LEU 38.103 74.595 23.724 38.873 73.451 25.325
531 183 11 THR 38.675 74.584 19.976 38.573 73.600 18.927
532 184 9 ALA 36.192 77.441 19.593 35.455 77.410 19.784
533 185 5 LEU 37.893 79.348 22.420 38.343 79.677 24.424
534 186 15 GLU 41.346 78.912 20.898 43.404 77.141 20.502
535 187 11 THR 40.060 80.306 17.599 39.204 79.767 16.558
536 188 9 ALA 38.534 83.299 19.382 38.011 83.255 19.930
537 189 5 LEU 41.794 84.044 21.196 42.093 82.986 22.986
538 190 19 LYS 43.416 84.512 17.763 44.298 81.849 16.768
539 191 10 GLY 41.125 87.459 17.008 41.125 87.459 17.008
540 192 15 GLU 40.423 90.920 18.439 42.452 91.782 17.945
541 193 16 ASP 36.739 90.503 19.277 34.856 90.187 18.722
542 194 19 LYS 36.356 90.691 23.064 36.139 92.434 25.694
543 195 9 ALA 32.712 89.676 23.045 32.141 90.042 22.694
544 196 9 ALA 33.563 86.624 20.939 33.865 86.636 20.241
545 197 4 ILE 36.319 85.561 23.364 38.046 86.414 23.467
546 198 15 GLU 33.956 86.070 26.298 33.684 88.713 27.193
547 199 9 ALA 31.272 84.068 24.461 31.023 84.207 23.761
548 200 19 LYS 33.560 81.083 24.092 33.267 80.990 21.556
549 201 2 MET 34.753 81.310 27.708 36.431 83.004 28.538
550 202 13 GLN 31.082 81.343 28.705 28.732 82.792 28.473
551 203 15 GLU 30.277 78.257 26.621 30.384 77.067 24.112
552 204 5 LEU 33.256 76.495 28.207 35.314 76.176 28.344
553 205 9 ALA 32.009 77.494 31.675 31.947 78.207 31.950
554 206 13 GLN 28.566 76.123 30.803 27.067 78.076 29.470
555 207 6 VAL 29.748 72.687 29.658 29.938 72.719 28.218
556 208 12 SER 32.700 72.060 32.019 33.685 72.753 31.579
557 209 13 GLN 30.744 71.543 35.272 28.226 72.174 36.321
558 210 19 LYS 31.518 67.819 35.552 31.308 65.296 36.097
559 211 5 LEU 35.191 68.393 34.674 36.719 68.907 33.447
560 212 2 MET 35.424 71.106 37.323 35.761 72.738 36.324
561 213 15 GLU 33.930 68.743 39.917 32.394 66.602 40.072
562 214 4 ILE 36.492 66.054 39.066 36.294 64.856 37.605
563 215 9 ALA 39.458 68.439 38.828 39.523 69.005 38.325
564 216 13 GLN 38.436 69.996 42.145 36.974 70.339 43.991
565 217 21 D 41.168 74.987 42.767 41.168 74.987 42.767
566 218 14 ASN 51.409 86.848 38.000 50.769 85.400 39.238
567 219 18 ARG 52.535 88.441 34.691 50.462 91.046 33.548
568 220 5 LEU 53.957 86.385 31.774 52.603 84.836 31.943
569 221 5 LEU 56.663 87.085 29.164 58.088 88.246 30.227
570 222 5 LEU 56.996 85.756 25.610 55.366 86.449 24.493
571 223 11 THR 60.168 84.413 23.938 60.293 82.934 24.009
572 224 10 GLY 61.287 86.364 20.727 61.287 86.364 20.727
573 VAL 2 0.43262 -0.85156 -0.29610
574 LEU 3 -0.84087 0.35436 0.40911
575 LEU 4 -0.82892 0.10050 0.55027
576 LEU 5 -0.98701 -0.12963 0.09494
577 ASP 6 -0.89213 -0.39864 0.21259
578 VAL 7 -0.87582 -0.09743 0.47270
579 THR 8 -0.85155 -0.16458 0.49777
580 PRO 9 -0.03297 -0.26647 0.96328
581 LEU 10 -0.95364 -0.20447 0.22083
582 SER 11 -0.95896 -0.10424 0.26369
583 LEU 12 -0.95611 -0.27143 0.11034
584 GLY 13 0.00000 0.00000 0.00000
585 ILE 14 -0.74834 0.03584 0.66234
586 GLU 15 -0.88719 0.40697 0.21741
587 THR 16 -0.86753 -0.08003 0.49090
588 MET 17 -0.81605 0.39167 0.42504
589 GLY 18 0.00000 0.00000 0.00000
590 GLY 19 0.00000 0.00000 0.00000
591 VAL 20 -0.80200 0.29000 0.52219
592 MET 21 -0.80187 0.55870 0.21177
593 THR 22 -0.99068 0.06145 0.12157
594 THR 23 -0.97649 0.14382 0.16058
595 LEU 24 -0.85636 -0.29654 0.42275
596 ILE 25 -0.98972 -0.13705 0.04083
597 ALA 26 -0.88343 0.17814 0.43337
598 LYS 27 -0.68612 0.50759 0.52114
599 ASN 28 -0.76866 -0.59278 0.24036
600 THR 29 -0.96327 0.12939 0.23531
601 THR 30 -0.84605 -0.11382 0.52081
602 ILE 31 -0.97242 0.03885 -0.22996
603 PRO 32 -0.81256 -0.12014 0.57036
604 THR 33 -0.79306 0.18190 0.58135
605 LYS 34 -0.93151 0.28707 0.22334
606 HIS 35 -0.90487 -0.42546 0.01414
607 SER 36 -0.91358 -0.24096 0.32758
608 GLN 37 -0.91948 0.24991 0.30349
609 VAL 38 -0.98416 0.12504 0.12570
610 PHE 39 -0.85010 -0.46496 0.24728
611 SER 40 -0.84611 0.36618 0.38730
612 THR 41 -0.86317 -0.11444 0.49178
613 ALA 42 -0.66217 0.13725 0.73667
614 GLU 43 -0.92191 0.06434 0.38202
615 ASP 44 -0.96342 -0.22665 0.14302
616 ASN 45 -0.79958 0.16763 0.57669
617 GLN 46 -0.91329 0.31930 0.25290
618 SER 47 -0.48042 0.16490 0.86140
619 ALA 48 -0.85841 0.02785 0.51220
620 VAL 49 -0.83364 -0.11317 0.54059
621 SER 50 -0.94159 -0.25504 0.21992
622 ILE 51 -0.98609 -0.16308 -0.03220
623 HIS 52 -0.86621 0.49887 0.02838
624 VAL 53 -0.98693 0.08484 0.13701
625 LEU 54 -0.95678 -0.25987 0.13052
626 GLN 55 -0.88743 0.34500 0.30569
627 GLY 56 0.00000 0.00000 0.00000
628 GLU 57 -0.85336 -0.51982 0.03939
629 ARG 58 -0.94221 0.07035 -0.32755
630 LYS 59 -0.68806 -0.68656 0.23497
631 ARG 60 -0.99966 0.01809 0.01858
632 ALA 61 -0.59140 0.21875 0.77614
633 ALA 62 -0.67712 0.13085 0.72415
634 ASP 63 -0.76572 -0.48835 0.41857
635 ASN 64 -0.95302 -0.27977 0.11610
636 LYS 65 -0.74198 0.65485 -0.14362
637 SER 66 -0.86283 0.40303 0.30512
638 LEU 67 -0.83891 -0.33735 0.42712
639 GLY 68 0.00000 0.00000 0.00000
640 GLN 69 -0.73147 0.12391 0.67052
641 PHE 70 -0.18518 0.07834 0.97958
642 ASN 71 -0.94310 -0.28543 0.17056
643 LEU 72 -0.89391 0.41946 0.15804
644 ASP 73 -0.46492 0.26955 0.84333
645 GLY 74 0.00000 0.00000 0.00000
646 ILE 75 -0.97694 -0.07093 0.20141
647 ASN 76 -0.96483 -0.25008 0.08099
648 PRO 77 -0.52349 -0.61515 0.58954
649 ALA 78 -0.79382 0.00155 0.60815
650 PRO 79 -0.58033 -0.56637 0.58518
651 ARG 80 -0.48897 0.48890 0.72242
652 GLY 81 0.00000 0.00000 0.00000
653 MET 82 -0.94903 -0.21333 0.23202
654 PRO 83 -0.63775 -0.56940 0.51871
655 GLN 84 -0.91798 -0.33343 0.21479
656 ILE 85 -0.97025 -0.24139 0.01854
657 GLU 86 -0.89160 0.35305 0.28354
658 VAL 87 -0.98247 0.05633 0.17770
659 THR 88 -0.98275 0.06500 0.17312
660 PHE 89 -0.93202 -0.32411 -0.16212
661 ASP 90 -0.88296 0.43723 0.17092
662 ILE 91 -0.98222 -0.11118 0.15128
663 ASP 92 -0.45999 0.10517 0.88167
664 ALA 93 -0.61894 0.17603 0.76546
665 ASP 94 -0.76205 -0.41763 0.49484
666 GLY 95 0.00000 0.00000 0.00000
667 ILE 96 -0.96670 -0.06353 0.24789
668 LEU 97 -0.88863 0.44574 0.10793
669 HIS 98 -0.82076 -0.57003 0.03765
670 VAL 99 -0.98595 0.10980 0.12587
671 SER 100 -0.74323 0.11612 0.65888
672 ALA 101 -0.90337 -0.01151 0.42871
673 LYS 102 -0.97290 0.17569 0.15033
674 ASP 103 -0.85621 0.46169 0.23183
675 LYS 104 -0.86653 -0.23103 0.44244
676 ASN 105 -0.56833 0.71610 0.40522
677 SER 106 -0.40788 0.10331 0.90717
678 GLY 107 0.00000 0.00000 0.00000
679 LYS 108 -0.98755 -0.06522 0.14315
680 GLU 109 -0.86952 0.35067 0.34779
681 GLN 110 -0.91517 -0.06852 -0.39720
682 LYS 111 -0.94976 0.01567 0.31259
683 ILE 112 -0.89921 0.29346 0.32450
684 THR 113 -0.99438 0.01538 0.10471
685 ILE 114 -0.97340 -0.20070 0.11052
686 LYS 115 -0.84449 -0.04095 0.53400
687 ALA 116 -0.66627 0.12544 0.73508
688 SER 117 -0.44859 0.07155 0.89087
689 SER 118 -0.91530 -0.11150 0.38703
690 GLY 119 0.00000 0.00000 0.00000
691 LEU 120 -0.98844 -0.14774 0.03397
692 ASN 121 -0.45878 0.13662 0.87798
693 GLU 122 -0.64379 0.20136 0.73824
694 ASP 123 -0.77891 -0.22858 0.58399
695 GLU 124 -0.66399 -0.17538 0.72688
696 ILE 125 -0.72853 0.05548 0.68276
697 GLN 126 -0.62008 0.18979 0.76124
698 LYS 127 -0.64061 0.66381 0.38597
699 MET 128 -0.90135 0.39020 0.18791
700 VAL 129 -0.79587 0.18243 0.57733
701 ARG 130 -0.53121 -0.09313 0.84211
702 ASP 131 -0.80703 -0.26278 0.52882
703 ALA 132 -0.60836 0.22463 0.76121
704 GLU 133 -0.62226 0.17806 0.76229
705 ALA 134 -0.59970 0.19689 0.77562
706 ASN 135 -0.75052 -0.57932 0.31798
707 ALA 136 -0.65725 0.20378 0.72560
708 GLU 137 -0.62427 0.22503 0.74810
709 ALA 138 -0.59477 0.20289 0.77787
710 ASP 139 -0.85500 -0.25627 0.45089
711 ARG 140 -0.86127 0.34234 0.37553
712 LYS 141 -0.91962 -0.25693 0.29712
713 PHE 142 -0.66240 0.71822 0.21303
714 GLU 143 -0.64045 0.22401 0.73460
715 GLU 144 -0.49354 0.26407 0.82866
716 LEU 145 -0.78785 0.48566 0.37870
717 VAL 146 -0.81723 0.12952 0.56157
718 GLN 147 -0.87517 0.42065 0.23902
719 THR 148 -0.75895 0.19294 0.62191
720 ARG 149 -0.61766 0.20527 0.75919
721 ASN 150 -0.80309 -0.33687 0.49149
722 GLN 151 -0.71069 -0.12900 0.69158
723 GLY 152 0.00000 0.00000 0.00000
724 ASP 153 -0.69829 0.61067 0.37346
725 HIS 154 -0.60858 0.73241 0.30529
726 LEU 155 -0.87572 0.18566 0.44570
727 LEU 156 -0.71080 0.54170 0.44868
728 HIS 157 -0.79715 0.54292 0.26418
729 SER 158 -0.75110 -0.01840 0.65993
730 THR 159 -0.80846 0.15344 0.56820
731 ARG 160 -0.80267 -0.20861 0.55875
732 LYS 161 -0.58262 0.25440 0.77191
733 GLN 162 -0.69898 -0.23800 0.67438
734 VAL 163 -0.76424 0.22755 0.60346
735 GLU 164 -0.54375 0.26695 0.79566
736 GLU 165 -0.68103 0.13846 0.71905
737 ALA 166 -0.65335 0.19585 0.73128
738 GLY 167 0.00000 0.00000 0.00000
739 ASP 168 -0.75909 -0.38618 0.52407
740 LYS 169 -0.75939 -0.14081 0.63521
741 LEU 170 -0.92615 0.37665 -0.01935
742 PRO 171 -0.60198 -0.61573 0.50842
743 ALA 172 -0.64015 0.21417 0.73779
744 ASP 173 -0.69051 -0.25229 0.67790
745 ASP 174 -0.75507 -0.28624 0.58987
746 LYS 175 -0.78342 0.51222 0.35197
747 THR 176 -0.78802 0.18684 0.58661
748 ALA 177 -0.56701 0.24207 0.78734
749 ILE 178 -0.74672 0.07839 0.66051
750 GLU 179 -0.86014 -0.18412 0.47566
751 SER 180 -0.70384 -0.04300 0.70905
752 ALA 181 -0.63944 0.15083 0.75390
753 LEU 182 -0.82766 -0.16327 0.53696
754 THR 183 -0.77979 0.22476 0.58431
755 ALA 184 -0.59804 0.21766 0.77134
756 LEU 185 -0.79698 0.47085 0.37831
757 GLU 186 -0.83250 0.31786 0.45377
758 THR 187 -0.76832 0.20535 0.60623
759 ALA 188 -0.59560 0.21624 0.77363
760 LEU 189 -0.82877 -0.24275 0.50419
761 LYS 190 -0.79924 -0.34222 0.49406
762 GLY 191 0.00000 0.00000 0.00000
763 GLU 192 -0.81825 -0.56524 0.10474
764 ASP 193 -0.90619 0.42237 0.02063
765 LYS 194 -0.69716 0.52720 0.48582
766 ALA 195 -0.63059 0.20972 0.74724
767 ALA 196 -0.63632 0.19792 0.74560
768 ILE 197 -0.71777 0.07068 0.69268
769 GLU 198 -0.71432 -0.10371 0.69209
770 ALA 199 -0.60145 0.22621 0.76622
771 LYS 200 -0.75114 -0.63684 0.17384
772 MET 201 -0.76426 0.00722 0.64486
773 GLN 202 -0.72654 0.41506 0.54759
774 GLU 203 -0.68703 0.48868 0.53776
775 LEU 204 -0.82952 0.40076 0.38897
776 ALA 205 -0.66201 0.17782 0.72809
777 GLN 206 -0.74647 -0.20772 0.63217
778 VAL 207 -0.65841 -0.12624 0.74200
779 SER 208 -0.80525 -0.30587 0.50795
780 GLN 209 -0.83188 0.25177 0.49456
781 LYS 210 -0.87883 0.47159 -0.07250
782 LEU 211 -0.77839 0.49899 0.38096
783 MET 212 -0.84494 -0.48312 0.22950
784 GLU 213 -0.43084 0.65649 0.61919
785 ILE 214 -0.72430 0.08074 0.68474
786 ALA 215 -0.61212 0.19756 0.76569
787 GLN 216 -0.84575 0.50212 -0.18052
788 D 217 0.00000 0.00000 0.00000
789 ASN 218 -0.03093 -0.97884 0.20229
790 ARG 219 -0.81533 0.02652 -0.57839
791 LEU 220 -0.94582 -0.30543 0.11018
792 LEU 221 -0.97412 -0.20249 0.10043
793 LEU 222 -0.94423 -0.11954 0.30683
794 THR 223 -0.84300 -0.06690 0.53373
795 GLY 224 0.00000 0.00000 0.00000
797 nsup=223 nstart_sup= 2
1023 Boundaries in phi angle sampling:
1123 SER 100 -180.0 180.0
1124 ALA 101 -180.0 180.0
1125 LYS 102 -180.0 180.0
1126 ASP 103 -180.0 180.0
1127 LYS 104 -180.0 180.0
1128 ASN 105 -180.0 180.0
1129 SER 106 -180.0 180.0
1130 GLY 107 -180.0 180.0
1131 LYS 108 -180.0 180.0
1132 GLU 109 -180.0 180.0
1133 GLN 110 -180.0 180.0
1134 LYS 111 -180.0 180.0
1135 ILE 112 -180.0 180.0
1136 THR 113 -180.0 180.0
1137 ILE 114 -180.0 180.0
1138 LYS 115 -180.0 180.0
1139 ALA 116 -180.0 180.0
1140 SER 117 -180.0 180.0
1141 SER 118 -180.0 180.0
1142 GLY 119 -180.0 180.0
1143 LEU 120 -180.0 180.0
1144 ASN 121 -180.0 180.0
1145 GLU 122 -180.0 180.0
1146 ASP 123 -180.0 180.0
1147 GLU 124 -180.0 180.0
1148 ILE 125 -180.0 180.0
1149 GLN 126 -180.0 180.0
1150 LYS 127 -180.0 180.0
1151 MET 128 -180.0 180.0
1152 VAL 129 -180.0 180.0
1153 ARG 130 -180.0 180.0
1154 ASP 131 -180.0 180.0
1155 ALA 132 -180.0 180.0
1156 GLU 133 -180.0 180.0
1157 ALA 134 -180.0 180.0
1158 ASN 135 -180.0 180.0
1159 ALA 136 -180.0 180.0
1160 GLU 137 -180.0 180.0
1161 ALA 138 -180.0 180.0
1162 ASP 139 -180.0 180.0
1163 ARG 140 -180.0 180.0
1164 LYS 141 -180.0 180.0
1165 PHE 142 -180.0 180.0
1166 GLU 143 -180.0 180.0
1167 GLU 144 -180.0 180.0
1168 LEU 145 -180.0 180.0
1169 VAL 146 -180.0 180.0
1170 GLN 147 -180.0 180.0
1171 THR 148 -180.0 180.0
1172 ARG 149 -180.0 180.0
1173 ASN 150 -180.0 180.0
1174 GLN 151 -180.0 180.0
1175 GLY 152 -180.0 180.0
1176 ASP 153 -180.0 180.0
1177 HIS 154 -180.0 180.0
1178 LEU 155 -180.0 180.0
1179 LEU 156 -180.0 180.0
1180 HIS 157 -180.0 180.0
1181 SER 158 -180.0 180.0
1182 THR 159 -180.0 180.0
1183 ARG 160 -180.0 180.0
1184 LYS 161 -180.0 180.0
1185 GLN 162 -180.0 180.0
1186 VAL 163 -180.0 180.0
1187 GLU 164 -180.0 180.0
1188 GLU 165 -180.0 180.0
1189 ALA 166 -180.0 180.0
1190 GLY 167 -180.0 180.0
1191 ASP 168 -180.0 180.0
1192 LYS 169 -180.0 180.0
1193 LEU 170 -180.0 180.0
1194 PRO 171 -180.0 180.0
1195 ALA 172 -180.0 180.0
1196 ASP 173 -180.0 180.0
1197 ASP 174 -180.0 180.0
1198 LYS 175 -180.0 180.0
1199 THR 176 -180.0 180.0
1200 ALA 177 -180.0 180.0
1201 ILE 178 -180.0 180.0
1202 GLU 179 -180.0 180.0
1203 SER 180 -180.0 180.0
1204 ALA 181 -180.0 180.0
1205 LEU 182 -180.0 180.0
1206 THR 183 -180.0 180.0
1207 ALA 184 -180.0 180.0
1208 LEU 185 -180.0 180.0
1209 GLU 186 -180.0 180.0
1210 THR 187 -180.0 180.0
1211 ALA 188 -180.0 180.0
1212 LEU 189 -180.0 180.0
1213 LYS 190 -180.0 180.0
1214 GLY 191 -180.0 180.0
1215 GLU 192 -180.0 180.0
1216 ASP 193 -180.0 180.0
1217 LYS 194 -180.0 180.0
1218 ALA 195 -180.0 180.0
1219 ALA 196 -180.0 180.0
1220 ILE 197 -180.0 180.0
1221 GLU 198 -180.0 180.0
1222 ALA 199 -180.0 180.0
1223 LYS 200 -180.0 180.0
1224 MET 201 -180.0 180.0
1225 GLN 202 -180.0 180.0
1226 GLU 203 -180.0 180.0
1227 LEU 204 -180.0 180.0
1228 ALA 205 -180.0 180.0
1229 GLN 206 -180.0 180.0
1230 VAL 207 -180.0 180.0
1231 SER 208 -180.0 180.0
1232 GLN 209 -180.0 180.0
1233 LYS 210 -180.0 180.0
1234 LEU 211 -180.0 180.0
1235 MET 212 -180.0 180.0
1236 GLU 213 -180.0 180.0
1237 ILE 214 -180.0 180.0
1238 ALA 215 -180.0 180.0
1239 GLN 216 -180.0 180.0
1241 ASN 218 -180.0 180.0
1242 ARG 219 -180.0 180.0
1243 LEU 220 -180.0 180.0
1244 LEU 221 -180.0 180.0
1245 LEU 222 -180.0 180.0
1246 THR 223 -180.0 180.0
1247 GLY 224 -180.0 180.0
1249 nsup= 223 nstart_sup= 2 nstart_seq= 2
1250 NZ_START= 2 NZ_END= 224
1252 After read_dist_constr nhpb 0
1253 Processor 0 CG group 0 absolute rank 0 nhpb
1254 0 link_start= 1 link_end 0
1255 Contact order: 0.163128306878307
1256 Shifting contacts: 2 2
1528 Geometry of the virtual chain.
1529 Res d Theta Phi Dsc Alpha Omega
1530 D 1 0.000 0.000 0.000 0.000 0.000 0.000
1531 VAL 2 3.805 0.000 0.000 0.752 64.366 160.827
1532 LEU 3 3.802 89.504 0.000 2.146 147.232 -49.102
1533 LEU 4 3.805 89.504 180.000 0.761 145.987 -79.650
1534 LEU 5 3.814 140.115 11.395 2.139 170.754 -143.782
1535 ASP 6 3.808 130.411 -147.350 1.982 153.142 -151.930
1536 VAL 7 3.803 103.635 -130.205 1.465 151.142 -101.647
1537 THR 8 3.793 140.640 172.239 1.468 148.381 -108.295
1538 PRO 9 3.810 106.742 -111.483 1.403 91.890 -105.463
1539 LEU 10 3.826 94.720 -157.436 2.121 162.485 -132.796
1540 SER 11 3.802 137.190 21.985 1.274 163.528 -111.570
1541 LEU 12 3.831 119.304 -85.669 2.101 162.962 -157.877
1542 GLY 13 3.799 123.205 -151.734 0.000 0.000 0.000
1543 ILE 14 3.786 146.851 114.970 1.918 138.447 -86.903
1544 GLU 15 3.752 140.542 -88.030 2.755 152.523 -28.111
1545 THR 16 3.800 115.178 -97.974 1.450 150.173 -99.259
1546 MET 17 3.828 132.212 -172.776 2.534 144.691 -47.340
1547 GLY 18 3.790 111.805 -56.902 0.000 0.000 0.000
1548 GLY 19 3.806 92.794 38.234 0.000 0.000 0.000
1549 VAL 20 3.791 92.788 -87.621 1.467 143.322 -60.954
1550 MET 21 3.796 126.194 143.290 2.675 143.309 -20.759
1551 THR 22 3.773 113.089 -118.080 1.452 172.171 -63.183
1552 THR 23 3.796 112.569 -160.833 1.452 167.551 -48.151
1553 LEU 24 3.798 120.906 -132.878 1.907 148.910 -125.048
1554 ILE 25 3.838 97.232 170.225 1.926 171.779 -163.410
1555 ALA 26 3.801 118.753 29.297 0.756 152.059 -67.654
1556 LYS 27 3.784 127.998 -134.181 3.054 133.324 -45.755
1557 ASN 28 3.804 116.230 -84.882 1.956 140.234 -157.929
1558 THR 29 3.768 94.651 20.664 1.463 164.422 -61.195
1559 THR 30 3.788 113.855 152.239 1.442 147.785 -102.327
1560 ILE 31 3.799 116.600 -123.999 1.932 166.513 80.412
1561 PRO 32 2.980 145.771 -96.357 1.395 144.347 -101.895
1562 THR 33 3.804 90.258 58.984 1.458 142.473 -72.626
1563 LYS 34 3.814 136.826 149.508 3.237 158.671 -37.884
1564 HIS 35 3.812 124.431 -162.645 2.751 154.805 -178.096
1565 SER 36 3.803 132.097 169.410 1.253 156.005 -126.337
1566 GLN 37 3.801 140.800 -172.937 2.779 156.850 -50.530
1567 VAL 38 3.806 133.321 179.297 1.464 169.788 -45.152
1568 PHE 39 3.797 119.881 -123.174 2.937 148.223 -151.994
1569 SER 40 3.793 132.915 177.122 1.270 147.792 -46.605
1570 THR 41 3.790 143.636 -152.950 1.439 149.674 -103.100
1571 ALA 42 3.800 122.778 -70.913 0.765 131.466 -79.446
1572 GLU 43 3.829 94.790 -149.676 0.770 157.207 -80.440
1573 ASP 44 3.822 137.530 46.173 1.998 164.455 -147.746
1574 ASN 45 3.799 113.763 -98.584 2.007 143.090 -73.792
1575 GLN 46 3.831 90.725 8.870 2.825 155.964 -38.381
1576 SER 47 3.803 107.434 170.028 1.266 118.713 -79.163
1577 ALA 48 3.800 99.927 -166.126 0.771 149.139 -86.887
1578 VAL 49 3.800 142.925 20.547 1.482 146.474 -101.824
1579 SER 50 3.799 125.785 -147.856 1.259 160.320 -139.229
1580 ILE 51 3.809 116.298 -135.654 1.673 170.431 168.832
1581 HIS 52 3.788 108.874 -152.738 2.750 150.021 -3.256
1582 VAL 53 3.813 108.471 -172.977 1.459 170.726 -58.232
1583 LEU 54 3.800 115.219 -146.278 2.176 163.094 -153.332
1584 GLN 55 3.808 137.475 -169.635 2.815 152.552 -41.543
1585 GLY 56 3.803 119.122 -164.119 0.000 0.000 0.000
1586 GLU 57 3.810 148.658 68.347 2.139 148.580 -175.667
1587 ARG 58 3.808 100.201 -100.486 3.030 160.426 77.878
1588 LYS 59 3.811 123.955 111.448 2.347 133.477 -161.107
1589 ARG 60 3.791 92.409 -141.120 3.626 178.514 -45.766
1590 ALA 61 3.804 109.139 75.778 0.764 126.256 -74.260
1591 ALA 62 3.822 89.836 -145.134 0.766 132.619 -79.758
1592 ASP 63 3.819 91.504 60.224 1.978 139.971 -139.400
1593 ASN 64 3.787 91.373 58.634 1.979 162.368 -157.463
1594 LYS 65 3.770 132.159 80.491 2.697 137.901 12.370
1595 SER 66 3.781 111.442 -90.289 1.254 149.636 -37.128
1596 LEU 67 3.788 110.985 -136.797 2.093 147.025 -128.302
1597 GLY 68 3.800 93.813 -176.671 0.000 0.000 0.000
1598 GLN 69 3.808 141.976 -77.675 2.842 137.010 -79.530
1599 PHE 70 3.784 142.951 -122.561 2.988 100.672 -85.427
1600 ASN 71 3.805 137.637 175.720 1.983 160.579 -149.139
1601 LEU 72 3.781 133.166 -119.287 2.074 153.369 -20.645
1602 ASP 73 3.832 109.675 -153.816 2.023 117.705 -72.275
1603 GLY 74 3.805 135.997 176.317 0.000 0.000 0.000
1604 ILE 75 3.798 94.543 72.016 1.916 167.670 -109.399
1605 ASN 76 3.824 106.052 159.243 1.976 164.760 -162.056
1606 PRO 77 3.836 121.491 -125.899 1.411 121.566 -136.218
1607 ALA 78 3.796 111.195 -76.201 0.764 142.544 -89.854
1608 PRO 79 3.779 141.063 141.846 1.398 125.474 -134.064
1609 ARG 80 3.805 113.463 -82.743 3.705 119.273 -55.912
1610 GLY 81 3.803 112.725 -85.742 0.000 0.000 0.000
1611 MET 82 3.784 95.098 24.955 2.094 161.628 -132.598
1612 PRO 83 3.821 103.395 92.790 1.397 129.625 -137.667
1613 GLN 84 3.821 115.934 88.374 2.753 156.633 -147.211
1614 ILE 85 3.786 112.023 -137.895 1.646 165.989 -175.607
1615 GLU 86 3.775 108.456 178.442 2.762 153.075 -38.769
1616 VAL 87 3.794 111.839 -155.520 1.452 169.256 -72.412
1617 THR 88 3.801 117.649 -164.040 1.457 169.343 -69.420
1618 PHE 89 3.819 127.833 -169.465 3.008 158.753 153.425
1619 ASP 90 3.813 111.319 -161.804 1.981 152.001 -21.351
1620 ILE 91 3.814 122.127 -179.977 1.923 169.179 -126.313
1621 ASP 92 3.800 113.898 -172.658 1.984 117.387 -83.198
1622 ALA 93 3.822 132.778 -156.167 0.760 128.239 -77.049
1623 ASP 94 3.817 90.389 -88.041 1.976 139.645 -130.163
1624 GLY 95 3.805 89.139 57.212 0.000 0.000 0.000
1625 ILE 96 3.822 94.591 -112.803 1.904 165.173 -104.374
1626 LEU 97 3.834 114.254 145.912 2.133 152.702 -13.611
1627 HIS 98 3.810 116.154 -139.595 2.723 145.161 -176.221
1628 VAL 99 3.833 113.844 -167.746 1.471 170.385 -48.900
1629 SER 100 3.808 119.224 -170.684 1.272 138.007 -80.005
1630 ALA 101 3.818 135.585 -179.956 0.762 154.604 -91.538
1631 LYS 102 3.787 119.817 -161.501 3.057 166.630 -40.552
1632 ASP 103 3.796 129.593 -174.529 1.990 148.894 -26.662
1633 LYS 104 3.795 104.818 -141.447 3.193 150.057 -117.572
1634 ASN 105 3.832 93.697 -155.842 2.003 124.634 -29.504
1635 SER 106 3.801 97.149 52.903 1.260 114.072 -83.503
1636 GLY 107 3.772 99.179 22.308 0.000 0.000 0.000
1637 LYS 108 3.804 90.429 -132.794 3.192 170.949 -114.494
1638 GLU 109 3.823 116.081 147.985 2.800 150.403 -44.764
1639 GLN 110 3.794 137.529 -171.740 2.183 156.230 99.788
1640 LYS 111 3.786 126.602 -169.277 3.023 161.761 -87.129
1641 ILE 112 3.784 142.452 -165.477 1.920 154.054 -47.876
1642 THR 113 3.782 123.848 -163.305 1.435 173.925 -81.646
1643 ILE 114 3.803 120.882 -153.360 1.897 166.755 -151.159
1644 LYS 115 3.826 121.502 -162.003 2.934 147.617 -94.385
1645 ALA 116 3.821 117.148 -124.831 0.758 131.780 -80.316
1646 SER 117 3.802 90.751 -115.569 1.266 116.654 -85.408
1647 SER 118 3.806 93.028 58.228 1.261 156.249 -106.071
1648 GLY 119 3.776 123.439 96.919 0.000 0.000 0.000
1649 LEU 120 3.793 126.507 44.015 2.115 171.281 -167.050
1650 ASN 121 3.806 125.039 -17.008 2.004 117.308 -81.155
1651 GLU 122 3.824 125.506 -126.036 0.756 130.075 -74.743
1652 ASP 123 3.807 97.791 -85.432 1.976 141.161 -111.375
1653 GLU 124 3.814 92.267 42.351 2.774 131.605 -103.565
1654 ILE 125 3.805 88.111 52.978 1.921 136.764 -85.355
1655 GLN 126 3.801 88.665 55.049 0.757 128.322 -76.000
1656 LYS 127 3.806 90.930 47.497 3.030 129.837 -30.176
1657 MET 128 3.838 90.548 49.631 2.189 154.336 -25.714
1658 VAL 129 3.790 92.665 53.183 1.461 142.738 -72.464
1659 ARG 130 3.822 89.030 46.373 3.820 122.087 -96.311
1660 ASP 131 3.810 94.575 51.048 1.975 143.807 -116.424
1661 ALA 132 3.801 93.447 43.938 0.762 127.471 -73.559
1662 GLU 133 3.805 88.806 56.647 0.755 128.481 -76.852
1663 ALA 134 3.784 92.057 42.693 0.761 126.849 -75.756
1664 ASN 135 3.822 89.587 52.935 1.975 138.635 -151.238
1665 ALA 136 3.797 100.815 38.004 0.757 131.091 -74.313
1666 GLU 137 3.812 92.499 121.417 0.766 128.629 -73.259
1667 ALA 138 3.807 96.554 43.752 0.763 126.496 -75.381
1668 ASP 139 3.806 87.783 50.230 1.972 148.760 -119.612
1669 ARG 140 3.796 91.494 50.559 3.870 149.459 -47.648
1670 LYS 141 3.808 88.949 51.940 2.780 156.871 -130.851
1671 PHE 142 3.817 90.416 48.837 2.977 131.483 -16.521
1672 GLU 143 3.802 91.147 49.084 0.762 129.825 -73.041
1673 GLU 144 3.803 93.893 51.751 2.829 119.574 -72.324
1674 LEU 145 3.824 90.420 45.282 2.095 141.985 -37.946
1675 VAL 146 3.810 90.579 56.224 1.462 144.808 -77.012
1676 GLN 147 3.823 90.246 44.656 2.480 151.065 -29.606
1677 THR 148 3.809 88.098 54.487 1.456 139.371 -72.764
1678 ARG 149 3.807 94.622 43.856 0.759 128.145 -74.870
1679 ASN 150 3.805 92.046 48.515 2.002 143.426 -124.427
1680 GLN 151 3.831 92.076 47.794 2.817 135.291 -100.566
1681 GLY 152 3.802 89.389 50.319 0.000 0.000 0.000
1682 ASP 153 3.817 90.979 48.557 1.985 134.290 -31.449
1683 HIS 154 3.812 90.152 53.074 2.703 127.487 -22.628
1684 LEU 155 3.797 89.849 48.536 2.107 151.130 -67.385
1685 LEU 156 3.782 91.948 48.937 2.103 135.300 -39.634
1686 HIS 157 3.825 93.595 46.133 2.747 142.858 -25.947
1687 SER 158 3.820 94.692 43.158 1.262 138.686 -91.597
1688 THR 159 3.783 95.802 45.357 1.461 143.946 -74.888
1689 ARG 160 3.821 91.265 51.678 4.083 143.386 -110.473
1690 LYS 161 3.822 90.837 52.193 0.764 125.635 -71.759
1691 GLN 162 3.782 90.836 48.255 2.777 134.345 -109.439
1692 VAL 163 3.828 93.320 49.604 1.466 139.839 -69.340
1693 GLU 164 3.801 90.306 55.531 0.764 122.939 -71.453
1694 GLU 165 3.794 92.518 45.207 0.760 132.924 -79.101
1695 ALA 166 3.802 89.870 50.150 0.761 130.795 -75.007
1696 GLY 167 3.798 95.561 49.604 0.000 0.000 0.000
1697 ASP 168 3.812 111.104 158.019 1.976 139.384 -126.386
1698 LYS 169 3.790 90.059 1.071 3.216 139.411 -102.499
1699 LEU 170 3.796 86.914 78.134 2.100 157.843 2.941
1700 PRO 171 3.856 113.484 80.989 1.401 127.012 -140.453
1701 ALA 172 3.821 115.966 -123.821 0.757 129.803 -73.813
1702 ASP 173 3.833 95.509 -119.181 1.997 133.671 -110.414
1703 ASP 174 3.807 89.480 53.085 1.969 139.031 -115.885
1704 LYS 175 3.794 95.951 46.283 2.968 141.575 -34.495
1705 THR 176 3.794 90.718 50.265 1.447 142.001 -72.333
1706 ALA 177 3.802 93.432 52.956 0.760 124.542 -72.910
1707 ILE 178 3.798 92.458 42.113 1.916 138.307 -83.232
1708 GLU 179 3.783 95.303 50.118 2.770 149.333 -111.161
1709 SER 180 3.793 93.925 47.479 1.268 134.736 -93.471
1710 ALA 181 3.809 88.196 51.365 0.755 129.750 -78.686
1711 LEU 182 3.802 90.238 48.748 2.114 145.859 -106.913
1712 THR 183 3.791 91.988 52.870 1.442 141.241 -68.960
1713 ALA 184 3.805 89.936 47.894 0.762 126.730 -74.242
1714 LEU 185 3.811 90.561 48.127 2.080 142.843 -38.781
1715 GLU 186 3.799 92.928 50.172 2.744 146.356 -54.989
1716 THR 187 3.805 89.892 52.311 1.452 140.203 -71.288
1717 ALA 188 3.803 91.000 49.989 0.759 126.556 -74.384
1718 LEU 189 3.804 91.938 50.782 2.101 145.973 -115.710
1719 LYS 190 3.826 87.672 60.407 2.977 143.058 -124.709
1720 GLY 191 3.808 91.003 62.727 0.000 0.000 0.000
1721 GLU 192 3.810 137.667 61.919 2.259 144.910 -169.502
1722 ASP 193 3.801 99.306 -120.261 1.988 154.984 -2.796
1723 LYS 194 3.811 108.124 114.317 3.162 134.200 -42.661
1724 ALA 195 3.783 94.507 -171.705 0.764 129.094 -74.323
1725 ALA 196 3.804 90.146 52.104 0.761 129.518 -75.134
1726 ILE 197 3.822 91.902 51.416 1.929 135.871 -84.174
1727 GLU 198 3.801 90.242 47.607 2.804 135.587 -98.522
1728 ALA 199 3.819 89.738 48.228 0.757 126.974 -73.552
1729 LYS 200 3.779 92.036 56.106 2.555 138.690 -164.731
1730 MET 201 3.814 92.854 44.761 2.525 139.841 -89.359
1731 GLN 202 3.804 86.971 51.998 2.770 136.598 -52.839
1732 GLU 203 3.810 93.068 50.817 2.779 133.395 -47.738
1733 LEU 204 3.807 88.950 49.459 2.088 146.049 -44.145
1734 ALA 205 3.818 90.099 50.222 0.766 131.454 -76.275
1735 GLN 206 3.807 89.605 50.477 2.800 138.285 -108.190
1736 VAL 207 3.810 96.491 52.163 1.452 131.179 -99.656
1737 SER 208 3.832 101.620 34.537 1.282 143.635 -121.055
1738 GLN 209 3.831 98.740 70.541 2.800 146.292 -63.020
1739 LYS 210 3.814 95.192 110.680 2.590 151.502 8.740
1740 LEU 211 3.820 91.807 44.557 2.026 141.113 -37.360
1741 MET 212 3.799 90.344 50.640 1.943 147.665 -154.591
1742 GLU 213 3.814 90.445 51.230 2.639 115.521 -43.325
1743 ILE 214 3.810 91.258 51.770 1.899 136.411 -83.275
1744 ALA 215 3.813 95.482 42.242 0.760 127.743 -75.533
1745 GLN 216 3.804 89.576 48.196 2.380 147.752 19.775
1746 D 217 5.724 108.872 -164.593 0.000 180.000 180.000
1747 ASN 218 16.379 153.925 0.000 2.010 91.772 -168.323
1748 ARG 219 3.841 137.249 32.484 3.520 144.620 87.375
1749 LEU 220 3.842 122.729 -54.436 2.064 161.053 -160.164
1750 LEU 221 3.824 133.015 -144.769 2.123 166.937 -153.618
1751 LEU 222 3.809 129.406 -151.085 2.094 160.774 -111.286
1752 THR 223 3.829 127.031 -135.203 1.486 147.459 -97.144
1753 GLY 224 3.920 114.807 -120.050 0.000 0.000 0.000
1756 ********************************************************************************
1757 Processor 0: end reading molecular data.
1758 ********************************************************************************
1761 Energy evaluation or minimization calculation.
1763 ********************************************************************************
1765 Time for energy evaluation 2.343750000000000E-002
1767 Virtual-chain energies:
1769 EVDW= 2.199487E+04 WEIGHT= 1.352790D+00 (SC-SC)
1770 EVDW2= 7.829844E+02 WEIGHT= 1.593040D+00 (SC-p)
1771 EES= -1.339956E+03 WEIGHT= 7.153400D-01 (p-p)
1772 EVDWPP= -5.437736E+02 WEIGHT= 1.137100D-01 (p-p VDW)
1773 ESTR= 1.239922E+04 WEIGHT= 1.000000D+00 (stretching)
1774 EBE= -3.433539E+02 WEIGHT= 1.138730D+00 (bending)
1775 ESC= 2.758162E+02 WEIGHT= 1.625800D-01 (SC local)
1776 ETORS= 2.341222E+02 WEIGHT= 1.985990D+00 (torsional)
1777 ETORSD= 1.149800E+01 WEIGHT= 1.570690D+00 (double torsional)
1778 EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
1779 ECORR4= -1.023075E+03 WEIGHT= 4.288700D-01 (multi-body)
1780 ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
1781 ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
1782 EELLO= -1.778137E+02 WEIGHT= 1.603600D-01 (electrostatic-local)
1783 ETURN3= 2.530101E+02 WEIGHT= 1.687220D+00 (turns, 3rd order)
1784 ETURN4= 3.390650E+00 WEIGHT= 6.623000D-01 (turns, 4th order)
1785 ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
1786 ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
1787 EDIHC= 0.000000E+00 (dihedral angle constraints)
1788 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
1789 UCONST= 0.000000E+00 (Constraint energy)
1790 ETOT= 4.247936E+04 (total)
2181 SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16
2182 THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18
2184 GLN 84 ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92
2185 LYS102 ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94
2187 GLY 95 ILE 96 LEU 97 HIS 98 VAL 99 SER100 ALA101 LYS102 ASP103 LYS104
2188 LYS115 ILE114 THR113 ILE112 LYS111 GLN110 GLU109 LYS108 GLY107 SER106
2189 Constants of electrostatic interaction energy expression.
2190 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
2191 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
2192 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
2193 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
2194 Total average electrostatic energy: -205.777318058350
2195 VDW energy between peptide-group centers: -424.035379958433
2197 Electrostatic contacts before pruning:
2198 1 ASP 6 THR 30 -0.48153
2199 2 VAL 7 ASN 28 -0.62398
2200 3 VAL 7 THR 29 -0.57193
2201 4 THR 8 LYS 27 -0.38379
2202 5 PRO 9 LYS 27 -0.44119
2203 6 LEU 10 ALA 26 -0.44236
2204 7 LEU 10 GLN 55 -0.36323
2205 8 SER 11 ILE 25 -0.54191
2206 9 SER 11 GLN 55 -0.47476
2207 10 LEU 12 THR 23 -0.70461
2208 11 LEU 12 LEU 24 -0.54423
2209 12 LEU 12 LEU 54 -0.46928
2210 13 GLY 13 MET 21 -0.30522
2211 14 GLY 13 THR 22 -0.60224
2212 15 GLY 13 VAL 53 -0.60160
2213 16 ILE 14 MET 21 -0.51763
2214 17 ILE 14 HIS 52 -0.33948
2215 18 GLU 15 VAL 20 -0.41083
2216 19 THR 16 GLY 18 -0.51228
2217 20 THR 16 LEU 220 -0.45494
2218 21 GLY 19 ARG 60 -0.51578
2219 22 VAL 20 LYS 59 -0.53760
2220 23 VAL 20 ARG 60 -0.97805
2221 24 PRO 32 ILE 91 -0.44711
2222 25 THR 33 ASP 90 -0.56322
2223 26 LYS 34 PHE 89 -0.50822
2224 27 HIS 35 THR 88 -0.56082
2225 28 SER 36 VAL 87 -0.46280
2226 29 GLN 37 GLU 86 -0.55225
2227 30 VAL 38 GLN 84 -0.32796
2228 31 VAL 38 ILE 85 -0.69183
2229 32 PHE 39 GLN 84 -0.42928
2230 33 PHE 39 ARG 219 -0.50536
2231 34 SER 40 LEU 220 -0.58089
2232 35 THR 41 ARG 80 -0.37224
2233 36 THR 41 LEU 220 -0.69371
2234 37 GLU 43 ASN 45 -0.65532
2235 38 GLU 43 PRO 79 -0.33314
2236 39 ASP 44 ALA 78 -0.43076
2237 40 SER 47 ASP 73 -0.48730
2238 41 SER 47 GLY 74 -0.33718
2239 42 ALA 48 LEU 72 -0.48701
2240 43 VAL 49 ASN 71 -0.43151
2241 44 VAL 49 LEU 222 -0.43100
2242 45 SER 50 PHE 70 -0.51669
2243 46 ILE 51 GLN 69 -0.42881
2244 47 HIS 52 GLY 68 -0.52354
2245 48 VAL 53 SER 66 -0.50714
2246 49 LEU 54 ASN 64 -0.33303
2247 50 LEU 54 LYS 65 -0.54759
2248 51 GLN 55 ASN 64 -0.57742
2249 52 ARG 60 ALA 62 -0.86353
2250 53 ALA 61 ASP 63 -0.84588
2251 54 PRO 79 GLY 81 -0.52123
2252 55 GLN 84 ASP 103 -0.41783
2253 56 ILE 85 ALA 101 -0.40253
2254 57 ILE 85 LYS 102 -0.51658
2255 58 GLU 86 ALA 101 -0.55297
2256 59 VAL 87 SER 100 -0.51904
2257 60 THR 88 VAL 99 -0.43799
2258 61 PHE 89 HIS 98 -0.54664
2259 62 ASP 90 LEU 97 -0.66458
2260 63 ILE 91 GLY 95 -0.42825
2261 64 ILE 91 ILE 96 -0.39615
2262 65 ASP 92 ASP 94 -1.00835
2263 66 ILE 96 ILE 114 -0.43048
2264 67 LEU 97 THR 113 -0.53544
2265 68 HIS 98 ILE 112 -0.46640
2266 69 VAL 99 LYS 111 -0.50822
2267 70 SER 100 GLN 110 -0.47894
2268 71 ALA 101 GLU 109 -0.44947
2269 72 LYS 102 GLY 107 -0.34632
2270 73 LYS 102 LYS 108 -0.50521
2271 74 ASP 103 ASN 105 -0.68064
2272 75 ASP 103 SER 106 -0.45487
2273 76 LYS 104 SER 106 -0.90051
2274 77 LYS 115 SER 117 -0.83832
2275 78 LEU 120 GLU 124 -0.31301
2276 79 ASN 121 ASP 123 -0.88420
2277 80 ASN 121 GLU 124 -0.43123
2278 81 GLU 122 GLU 124 -1.07536
2279 82 GLU 122 ILE 125 -0.40287
2280 83 ASP 123 ILE 125 -1.21680
2281 84 ASP 123 GLN 126 -0.51110
2282 85 GLU 124 GLN 126 -1.28072
2283 86 GLU 124 LYS 127 -0.54464
2284 87 ILE 125 LYS 127 -1.11567
2285 88 ILE 125 MET 128 -0.39209
2286 89 GLN 126 MET 128 -0.92208
2287 90 GLN 126 VAL 129 -0.43525
2288 91 LYS 127 VAL 129 -1.20678
2289 92 LYS 127 ARG 130 -0.48832
2290 93 MET 128 ARG 130 -0.96532
2291 94 MET 128 ASP 131 -0.41644
2292 95 VAL 129 ASP 131 -0.93679
2293 96 VAL 129 ALA 132 -0.35918
2294 97 ARG 130 ALA 132 -0.92723
2295 98 ARG 130 GLU 133 -0.48068
2296 99 ASP 131 GLU 133 -1.32930
2297 100 ASP 131 ALA 134 -0.55223
2298 101 ALA 132 ALA 134 -1.06036
2299 102 ALA 132 ASN 135 -0.50326
2300 103 GLU 133 ASN 135 -0.91233
2301 104 ASN 135 GLU 137 -0.89703
2302 105 ASN 135 ALA 138 -0.40686
2303 106 ALA 136 ALA 138 -0.96453
2304 107 ALA 136 ASP 139 -0.45546
2305 108 GLU 137 ASP 139 -1.20675
2306 109 GLU 137 ARG 140 -0.46331
2307 110 ALA 138 ARG 140 -1.12598
2308 111 ALA 138 LYS 141 -0.50112
2309 112 ASP 139 LYS 141 -1.24474
2310 113 ASP 139 PHE 142 -0.52872
2311 114 ARG 140 PHE 142 -1.11173
2312 115 ARG 140 GLU 143 -0.40506
2313 116 LYS 141 GLU 143 -0.91955
2314 117 LYS 141 GLU 144 -0.42416
2315 118 PHE 142 GLU 144 -1.08396
2316 119 PHE 142 LEU 145 -0.40582
2317 120 GLU 143 LEU 145 -0.96154
2318 121 GLU 143 VAL 146 -0.45402
2319 122 GLU 144 VAL 146 -1.26998
2320 123 GLU 144 GLN 147 -0.52287
2321 124 LEU 145 GLN 147 -1.12320
2322 125 LEU 145 THR 148 -0.52237
2323 126 VAL 146 THR 148 -1.18267
2324 127 VAL 146 ARG 149 -0.49177
2325 128 GLN 147 ARG 149 -0.91175
2326 129 GLN 147 ASN 150 -0.42439
2327 130 THR 148 ASN 150 -1.03448
2328 131 THR 148 GLN 151 -0.45097
2329 132 ARG 149 GLN 151 -1.06687
2330 133 ARG 149 GLY 152 -0.49905
2331 134 ASN 150 GLY 152 -1.20618
2332 135 ASN 150 ASP 153 -0.45047
2333 136 GLN 151 ASP 153 -1.03738
2334 137 GLN 151 HIS 154 -0.45677
2335 138 GLY 152 HIS 154 -1.21193
2336 139 GLY 152 LEU 155 -0.53425
2337 140 ASP 153 LEU 155 -1.13349
2338 141 ASP 153 LEU 156 -0.49915
2339 142 HIS 154 LEU 156 -1.03643
2340 143 HIS 154 HIS 157 -0.49236
2341 144 LEU 155 HIS 157 -0.92322
2342 145 LEU 155 SER 158 -0.42356
2343 146 LEU 156 SER 158 -0.81175
2344 147 LEU 156 THR 159 -0.33269
2345 148 HIS 157 THR 159 -0.86288
2346 149 HIS 157 ARG 160 -0.33965
2347 150 SER 158 ARG 160 -1.01024
2348 151 SER 158 LYS 161 -0.43933
2349 152 THR 159 LYS 161 -1.11833
2350 153 THR 159 GLN 162 -0.46654
2351 154 ARG 160 GLN 162 -1.02320
2352 155 ARG 160 VAL 163 -0.33196
2353 156 LYS 161 VAL 163 -0.87280
2354 157 LYS 161 GLU 164 -0.40854
2355 158 GLN 162 GLU 164 -1.16265
2356 159 GLN 162 GLU 165 -0.51590
2357 160 VAL 163 GLU 165 -1.07955
2358 161 VAL 163 ALA 166 -0.42056
2359 162 GLU 164 ALA 166 -0.94489
2360 163 ALA 166 ASP 168 -0.75938
2361 164 ALA 166 LYS 169 -0.36082
2362 165 GLY 167 LYS 169 -0.67846
2363 166 PRO 171 ASP 173 -0.85728
2364 167 PRO 171 ASP 174 -0.38762
2365 168 ALA 172 ASP 174 -1.00456
2366 169 ALA 172 LYS 175 -0.39583
2367 170 ASP 173 LYS 175 -0.89271
2368 171 ASP 173 THR 176 -0.34005
2369 172 ASP 174 THR 176 -0.94135
2370 173 ASP 174 ALA 177 -0.44927
2371 174 LYS 175 ALA 177 -1.07799
2372 175 LYS 175 ILE 178 -0.45648
2373 176 THR 176 ILE 178 -0.85466
2374 177 THR 176 GLU 179 -0.34112
2375 178 ALA 177 GLU 179 -0.86231
2376 179 ALA 177 SER 180 -0.38344
2377 180 ILE 178 SER 180 -1.06367
2378 181 ILE 178 ALA 181 -0.51058
2379 182 GLU 179 ALA 181 -1.29930
2380 183 GLU 179 LEU 182 -0.46817
2381 184 SER 180 LEU 182 -1.01357
2382 185 SER 180 THR 183 -0.43819
2383 186 ALA 181 THR 183 -1.15971
2384 187 ALA 181 ALA 184 -0.55907
2385 188 LEU 182 ALA 184 -1.20882
2386 189 LEU 182 LEU 185 -0.48215
2387 190 THR 183 LEU 185 -1.00634
2388 191 THR 183 GLU 186 -0.38195
2389 192 ALA 184 GLU 186 -1.00258
2390 193 ALA 184 THR 187 -0.42253
2391 194 LEU 185 THR 187 -1.13975
2392 195 LEU 185 ALA 188 -0.44144
2393 196 GLU 186 ALA 188 -1.02675
2394 197 GLU 186 LEU 189 -0.30498
2395 198 THR 187 LEU 189 -0.94420
2396 199 ALA 188 LYS 190 -0.90521
2397 200 ASP 193 ALA 195 -0.94902
2398 201 ASP 193 ALA 196 -0.37531
2399 202 LYS 194 ALA 196 -1.05024
2400 203 LYS 194 ILE 197 -0.45793
2401 204 ALA 195 ILE 197 -1.11037
2402 205 ALA 195 GLU 198 -0.55402
2403 206 ALA 196 GLU 198 -1.23714
2404 207 ALA 196 ALA 199 -0.40849
2405 208 ILE 197 ALA 199 -0.94200
2406 209 ILE 197 LYS 200 -0.40355
2407 210 GLU 198 LYS 200 -1.10143
2408 211 GLU 198 MET 201 -0.49409
2409 212 ALA 199 MET 201 -1.12797
2410 213 ALA 199 GLN 202 -0.46874
2411 214 LYS 200 GLN 202 -1.15793
2412 215 LYS 200 GLU 203 -0.46329
2413 216 MET 201 GLU 203 -1.08873
2414 217 MET 201 LEU 204 -0.50083
2415 218 GLN 202 LEU 204 -1.22519
2416 219 GLN 202 ALA 205 -0.50545
2417 220 GLU 203 ALA 205 -1.16733
2418 221 GLU 203 GLN 206 -0.38911
2419 222 LEU 204 GLN 206 -0.86222
2420 223 LEU 204 VAL 207 -0.36876
2421 224 ALA 205 VAL 207 -0.70745
2422 225 SER 208 LYS 210 -0.96103
2423 226 SER 208 LEU 211 -0.45390
2424 227 GLN 209 LEU 211 -1.04268
2425 228 GLN 209 MET 212 -0.43188
2426 229 LYS 210 MET 212 -1.12113
2427 230 LYS 210 GLU 213 -0.42014
2428 231 LEU 211 GLU 213 -1.04594
2429 232 LEU 211 ILE 214 -0.48799
2430 233 MET 212 ILE 214 -1.02111
2431 234 MET 212 ALA 215 -0.48354
2432 235 GLU 213 ALA 215 -0.97261
2434 Electrostatic contacts after pruning:
2435 1 ASP 6 THR 30 -0.48153
2436 2 VAL 7 ASN 28 -0.62398
2437 3 PRO 9 LYS 27 -0.44119
2438 4 LEU 10 ALA 26 -0.44236
2439 5 SER 11 ILE 25 -0.54191
2440 6 SER 11 GLN 55 -0.47476
2441 7 LEU 12 THR 23 -0.70461
2442 8 LEU 12 LEU 54 -0.46928
2443 9 GLY 13 THR 22 -0.60224
2444 10 GLY 13 VAL 53 -0.60160
2445 11 ILE 14 MET 21 -0.51763
2446 12 ILE 14 HIS 52 -0.33948
2447 13 GLU 15 VAL 20 -0.41083
2448 14 THR 16 GLY 18 -0.51228
2449 15 THR 16 LEU 220 -0.45494
2450 16 VAL 20 ARG 60 -0.97805
2451 17 PRO 32 ILE 91 -0.44711
2452 18 THR 33 ASP 90 -0.56322
2453 19 LYS 34 PHE 89 -0.50822
2454 20 HIS 35 THR 88 -0.56082
2455 21 SER 36 VAL 87 -0.46280
2456 22 GLN 37 GLU 86 -0.55225
2457 23 VAL 38 ILE 85 -0.69183
2458 24 PHE 39 GLN 84 -0.42928
2459 25 PHE 39 ARG 219 -0.50536
2460 26 THR 41 ARG 80 -0.37224
2461 27 THR 41 LEU 220 -0.69371
2462 28 GLU 43 ASN 45 -0.65532
2463 29 GLU 43 PRO 79 -0.33314
2464 30 ASP 44 ALA 78 -0.43076
2465 31 SER 47 ASP 73 -0.48730
2466 32 ALA 48 LEU 72 -0.48701
2467 33 VAL 49 ASN 71 -0.43151
2468 34 VAL 49 LEU 222 -0.43100
2469 35 SER 50 PHE 70 -0.51669
2470 36 ILE 51 GLN 69 -0.42881
2471 37 HIS 52 GLY 68 -0.52354
2472 38 VAL 53 SER 66 -0.50714
2473 39 LEU 54 LYS 65 -0.54759
2474 40 GLN 55 ASN 64 -0.57742
2475 41 ARG 60 ALA 62 -0.86353
2476 42 ALA 61 ASP 63 -0.84588
2477 43 PRO 79 GLY 81 -0.52123
2478 44 GLN 84 ASP 103 -0.41783
2479 45 ILE 85 LYS 102 -0.51658
2480 46 GLU 86 ALA 101 -0.55297
2481 47 VAL 87 SER 100 -0.51904
2482 48 THR 88 VAL 99 -0.43799
2483 49 PHE 89 HIS 98 -0.54664
2484 50 ASP 90 LEU 97 -0.66458
2485 51 ILE 91 GLY 95 -0.42825
2486 52 ASP 92 ASP 94 -1.00835
2487 53 ILE 96 ILE 114 -0.43048
2488 54 LEU 97 THR 113 -0.53544
2489 55 HIS 98 ILE 112 -0.46640
2490 56 VAL 99 LYS 111 -0.50822
2491 57 SER 100 GLN 110 -0.47894
2492 58 ALA 101 GLU 109 -0.44947
2493 59 LYS 102 LYS 108 -0.50521
2494 60 ASP 103 ASN 105 -0.68064
2495 61 ASP 103 SER 106 -0.45487
2496 62 LYS 104 SER 106 -0.90051
2497 63 LYS 115 SER 117 -0.83832
2498 64 LEU 120 GLU 124 -0.31301
2499 65 ASN 121 ASP 123 -0.88420
2500 66 ASN 121 GLU 124 -0.43123
2501 67 GLU 122 GLU 124 -1.07536
2502 68 GLU 122 ILE 125 -0.40287
2503 69 ASP 123 ILE 125 -1.21680
2504 70 ASP 123 GLN 126 -0.51110
2505 71 GLU 124 GLN 126 -1.28072
2506 72 GLU 124 LYS 127 -0.54464
2507 73 ILE 125 LYS 127 -1.11567
2508 74 ILE 125 MET 128 -0.39209
2509 75 GLN 126 MET 128 -0.92208
2510 76 GLN 126 VAL 129 -0.43525
2511 77 LYS 127 VAL 129 -1.20678
2512 78 LYS 127 ARG 130 -0.48832
2513 79 MET 128 ARG 130 -0.96532
2514 80 MET 128 ASP 131 -0.41644
2515 81 VAL 129 ASP 131 -0.93679
2516 82 VAL 129 ALA 132 -0.35918
2517 83 ARG 130 ALA 132 -0.92723
2518 84 ARG 130 GLU 133 -0.48068
2519 85 ASP 131 GLU 133 -1.32930
2520 86 ASP 131 ALA 134 -0.55223
2521 87 ALA 132 ALA 134 -1.06036
2522 88 ALA 132 ASN 135 -0.50326
2523 89 GLU 133 ASN 135 -0.91233
2524 90 ASN 135 GLU 137 -0.89703
2525 91 ASN 135 ALA 138 -0.40686
2526 92 ALA 136 ALA 138 -0.96453
2527 93 ALA 136 ASP 139 -0.45546
2528 94 GLU 137 ASP 139 -1.20675
2529 95 GLU 137 ARG 140 -0.46331
2530 96 ALA 138 ARG 140 -1.12598
2531 97 ALA 138 LYS 141 -0.50112
2532 98 ASP 139 LYS 141 -1.24474
2533 99 ASP 139 PHE 142 -0.52872
2534 100 ARG 140 PHE 142 -1.11173
2535 101 ARG 140 GLU 143 -0.40506
2536 102 LYS 141 GLU 143 -0.91955
2537 103 LYS 141 GLU 144 -0.42416
2538 104 PHE 142 GLU 144 -1.08396
2539 105 PHE 142 LEU 145 -0.40582
2540 106 GLU 143 LEU 145 -0.96154
2541 107 GLU 143 VAL 146 -0.45402
2542 108 GLU 144 VAL 146 -1.26998
2543 109 GLU 144 GLN 147 -0.52287
2544 110 LEU 145 GLN 147 -1.12320
2545 111 LEU 145 THR 148 -0.52237
2546 112 VAL 146 THR 148 -1.18267
2547 113 VAL 146 ARG 149 -0.49177
2548 114 GLN 147 ARG 149 -0.91175
2549 115 GLN 147 ASN 150 -0.42439
2550 116 THR 148 ASN 150 -1.03448
2551 117 THR 148 GLN 151 -0.45097
2552 118 ARG 149 GLN 151 -1.06687
2553 119 ARG 149 GLY 152 -0.49905
2554 120 ASN 150 GLY 152 -1.20618
2555 121 ASN 150 ASP 153 -0.45047
2556 122 GLN 151 ASP 153 -1.03738
2557 123 GLN 151 HIS 154 -0.45677
2558 124 GLY 152 HIS 154 -1.21193
2559 125 GLY 152 LEU 155 -0.53425
2560 126 ASP 153 LEU 155 -1.13349
2561 127 ASP 153 LEU 156 -0.49915
2562 128 HIS 154 LEU 156 -1.03643
2563 129 HIS 154 HIS 157 -0.49236
2564 130 LEU 155 HIS 157 -0.92322
2565 131 LEU 155 SER 158 -0.42356
2566 132 LEU 156 SER 158 -0.81175
2567 133 LEU 156 THR 159 -0.33269
2568 134 HIS 157 THR 159 -0.86288
2569 135 HIS 157 ARG 160 -0.33965
2570 136 SER 158 ARG 160 -1.01024
2571 137 SER 158 LYS 161 -0.43933
2572 138 THR 159 LYS 161 -1.11833
2573 139 THR 159 GLN 162 -0.46654
2574 140 ARG 160 GLN 162 -1.02320
2575 141 ARG 160 VAL 163 -0.33196
2576 142 LYS 161 VAL 163 -0.87280
2577 143 LYS 161 GLU 164 -0.40854
2578 144 GLN 162 GLU 164 -1.16265
2579 145 GLN 162 GLU 165 -0.51590
2580 146 VAL 163 GLU 165 -1.07955
2581 147 VAL 163 ALA 166 -0.42056
2582 148 GLU 164 ALA 166 -0.94489
2583 149 ALA 166 ASP 168 -0.75938
2584 150 ALA 166 LYS 169 -0.36082
2585 151 GLY 167 LYS 169 -0.67846
2586 152 PRO 171 ASP 173 -0.85728
2587 153 PRO 171 ASP 174 -0.38762
2588 154 ALA 172 ASP 174 -1.00456
2589 155 ALA 172 LYS 175 -0.39583
2590 156 ASP 173 LYS 175 -0.89271
2591 157 ASP 173 THR 176 -0.34005
2592 158 ASP 174 THR 176 -0.94135
2593 159 ASP 174 ALA 177 -0.44927
2594 160 LYS 175 ALA 177 -1.07799
2595 161 LYS 175 ILE 178 -0.45648
2596 162 THR 176 ILE 178 -0.85466
2597 163 THR 176 GLU 179 -0.34112
2598 164 ALA 177 GLU 179 -0.86231
2599 165 ALA 177 SER 180 -0.38344
2600 166 ILE 178 SER 180 -1.06367
2601 167 ILE 178 ALA 181 -0.51058
2602 168 GLU 179 ALA 181 -1.29930
2603 169 GLU 179 LEU 182 -0.46817
2604 170 SER 180 LEU 182 -1.01357
2605 171 SER 180 THR 183 -0.43819
2606 172 ALA 181 THR 183 -1.15971
2607 173 ALA 181 ALA 184 -0.55907
2608 174 LEU 182 ALA 184 -1.20882
2609 175 LEU 182 LEU 185 -0.48215
2610 176 THR 183 LEU 185 -1.00634
2611 177 THR 183 GLU 186 -0.38195
2612 178 ALA 184 GLU 186 -1.00258
2613 179 ALA 184 THR 187 -0.42253
2614 180 LEU 185 THR 187 -1.13975
2615 181 LEU 185 ALA 188 -0.44144
2616 182 GLU 186 ALA 188 -1.02675
2617 183 GLU 186 LEU 189 -0.30498
2618 184 THR 187 LEU 189 -0.94420
2619 185 ALA 188 LYS 190 -0.90521
2620 186 ASP 193 ALA 195 -0.94902
2621 187 ASP 193 ALA 196 -0.37531
2622 188 LYS 194 ALA 196 -1.05024
2623 189 LYS 194 ILE 197 -0.45793
2624 190 ALA 195 ILE 197 -1.11037
2625 191 ALA 195 GLU 198 -0.55402
2626 192 ALA 196 GLU 198 -1.23714
2627 193 ALA 196 ALA 199 -0.40849
2628 194 ILE 197 ALA 199 -0.94200
2629 195 ILE 197 LYS 200 -0.40355
2630 196 GLU 198 LYS 200 -1.10143
2631 197 GLU 198 MET 201 -0.49409
2632 198 ALA 199 MET 201 -1.12797
2633 199 ALA 199 GLN 202 -0.46874
2634 200 LYS 200 GLN 202 -1.15793
2635 201 LYS 200 GLU 203 -0.46329
2636 202 MET 201 GLU 203 -1.08873
2637 203 MET 201 LEU 204 -0.50083
2638 204 GLN 202 LEU 204 -1.22519
2639 205 GLN 202 ALA 205 -0.50545
2640 206 GLU 203 ALA 205 -1.16733
2641 207 GLU 203 GLN 206 -0.38911
2642 208 LEU 204 GLN 206 -0.86222
2643 209 LEU 204 VAL 207 -0.36876
2644 210 ALA 205 VAL 207 -0.70745
2645 211 SER 208 LYS 210 -0.96103
2646 212 SER 208 LEU 211 -0.45390
2647 213 GLN 209 LEU 211 -1.04268
2648 214 GLN 209 MET 212 -0.43188
2649 215 LYS 210 MET 212 -1.12113
2650 216 LYS 210 GLU 213 -0.42014
2651 217 LEU 211 GLU 213 -1.04594
2652 218 LEU 211 ILE 214 -0.48799
2653 219 MET 212 ILE 214 -1.02111
2654 220 MET 212 ALA 215 -0.48354
2655 221 GLU 213 ALA 215 -0.97261
2661 antiparallel beta 1 8 11 27 24
2662 antiparallel beta 2 10 14 55 51
2663 antiparallel beta 3 11 15 23 19
2664 antiparallel beta 4 31 39 91 83
2665 antiparallel beta 5 46 52 73 67
2666 antiparallel beta 6 52 55 66 63
2667 antiparallel beta 7 83 90 103 96
2668 antiparallel beta 8 95 102 114 107
2683 roznica -7.149836278586008E-013 1
2684 RMS deviation from the reference structure: 0.000
2685 % of native contacts: 100.000
2686 % of nonnative contacts: 0.000
2687 contact order: 0.163
2688 CG processor 0 is finishing work.
2689 Total wall clock time 5.859375000000000E-002 sec