1 --------------------------------------------------------------------------------
3 --------------------------------------------------------------------------------
5 Output file : small.out_GB000
7 Sidechain potential file :
8 /users/czarek/UNRES/GIT/unres/PARAM/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-
10 SCp potential file : /users/czarek/UNRES/GIT/unres/PARAM/scp.parm
11 Electrostatic potential file :
12 /users/czarek/UNRES/GIT/unres/PARAM/electr_631Gdp.parm
13 Cumulant coefficient file :
14 /users/czarek/UNRES/GIT/unres/PARAM/fourier_opt.parm.1igd_hc_iter3_3
15 Torsional parameter file :
16 /users/czarek/UNRES/GIT/unres/PARAM/torsion_631Gdp.parm
17 Double torsional parameter file :
18 /users/czarek/UNRES/GIT/unres/PARAM/torsion_double_631Gdp.parm
19 Bond & inertia constant file : /users/czarek/UNRES/GIT/unres/PARAM/bond.parm
20 Bending parameter file :
21 /users/czarek/UNRES/GIT/unres/PARAM/thetaml.5parm
22 Rotamer parameter file :
23 /users/czarek/UNRES/GIT/unres/PARAM/scgauss.parm
25 /users/czarek/UNRES/GIT/unres/PARAM/patterns.cart
26 --------------------------------------------------------------------------------
27 time after openunits 7.812500000000000E-003
28 ### LAST MODIFIED 6/23/05 7:29PM by czarek
29 ++++ Compile info ++++
30 Version 2.2 build 2858
31 compiled Fri Feb 15 07:35:58 2013
32 compiled by czarek@piasek3
34 OS release: 2.6.32-42-generic
37 UNRES_BIN = ${HOME}/UNRES/NEW/bin/unres_REMD_in...
38 OPT = -O3 -w -pc64 -tpp6 -ip
40 FFLAGSE = -c -O3 -w -pc64 -tpp6 -ipo -ipo_obj -...
41 CPPFLAGS = -DLINUX -DUNRES -DMP -DMPI -DPGI -DS...
43 objectCSA = unres_CSA.o arcos.o cartprint.o cha...
44 ++++ End of compile info ++++
47 Potential is GB , exponents are 6 12
49 Disulfide bridge parameters:
50 S-S bridge energy: -5.50
51 d0cm: 3.78 akcm: 15.10
52 akth: 11.00 akct: 12.00
53 v1ss: -1.08 v2ss: 7.61 v3ss: 13.70
54 Random seed: -1111333. -1111333
55 MPI: node= 0 iseed(4)= 0 0 -16
57 ran_num 0.000000000000000E+000
63 Time limit (min): 60.0
65 Library routine used to diagonalize matrices.
67 Energy-term weights (unscaled):
69 WSCC= 1.000000 (SC-SC)
71 WELEC= 0.000000 (p-p electr)
72 WVDWPP= 0.000000 (p-p VDW)
73 WBOND= 0.000000 (stretching)
74 WANG= 0.000000 (bending)
75 WSCLOC= 0.000000 (SC local)
76 WTOR= 0.000000 (torsional)
77 WTORD= 0.000000 (double torsional)
78 WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
79 WEL_LOC= 0.000000 (multi-body 3-rd order)
80 WCORR4= 0.000000 (multi-body 4th order)
81 WCORR5= 0.000000 (multi-body 5th order)
82 WCORR6= 0.000000 (multi-body 6th order)
83 WTURN3= 0.000000 (turns, 3rd order)
84 WTURN4= 0.000000 (turns, 4th order)
85 WTURN6= 0.000000 (turns, 6th order)
86 Scaling factor of 1,4 SC-p interactions: 0.400
87 General scaling factor of SC-p interactions: 1.000
89 Energy-term weights (scaled):
91 WSCC= 1.000000 (SC-SC)
93 WELEC= 0.000000 (p-p electr)
94 WVDWPP= 0.000000 (p-p VDW)
95 WBOND= 0.000000 (stretching)
96 WANG= 0.000000 (bending)
97 WSCLOC= 0.000000 (SC local)
98 WTOR= 0.000000 (torsional)
99 WTORD= 0.000000 (double torsional)
100 WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
101 WEL_LOC= 0.000000 (multi-body 3-rd order)
102 WCORR4= 0.000000 (multi-body 4th order)
103 WCORR5= 0.000000 (multi-body 5th order)
104 WCORR6= 0.000000 (multi-body 6th order)
105 WTURN3= 0.000000 (turns, 3rd order)
106 WTURN4= 0.000000 (turns, 4th order)
107 WTURN6= 0.000000 (turns, 6th order)
108 Reference temperature for weights calculation: 300.000000000000
109 Parameters of the SS-bond potential:
110 D0CM 3.78000000000000 AKCM 15.1000000000000 AKTH
111 11.0000000000000 AKCT 12.0000000000000
112 V1SS -1.08000000000000 V2SS 7.61000000000000 V3SS
114 EBR -5.50000000000000 SS_DEPTH -6.90133843152500
116 PDB data will be read from file ss.pdb
117 1 10 GLY 18.887 -10.163 -10.608
118 2 9 ALA 18.562 -9.885 -6.834
119 3 9 ALA 16.754 -11.361 -3.915
120 4 9 ALA 16.762 -9.897 -0.433
121 5 1 CYS 15.755 -12.524 2.082
122 6 9 ALA 15.104 -12.916 5.816
123 7 9 ALA 12.233 -15.298 5.159
124 8 9 ALA 12.615 -18.906 4.131
125 9 9 ALA 9.909 -21.356 3.181
126 10 9 ALA 10.743 -20.954 -0.478
127 11 9 ALA 12.566 -23.869 -1.971
128 12 9 ALA 15.810 -21.927 -1.726
129 13 9 ALA 18.582 -20.075 0.198
130 14 1 CYS 19.577 -16.394 -0.296
131 15 9 ALA 22.406 -14.224 1.116
132 16 9 ALA 22.651 -10.366 0.632
133 17 9 ALA 25.991 -8.590 0.178
134 18 10 GLY 26.757 -7.435 -3.316
136 1 10 GLY 18.887 -10.163 -10.608 18.887 -10.163 -10.608
137 2 9 ALA 18.562 -9.885 -6.834 18.353 -9.134 -6.608
138 3 9 ALA 16.754 -11.361 -3.915 16.860 -12.098 -3.836
139 4 9 ALA 16.762 -9.897 -0.433 16.145 -9.572 -0.328
140 5 1 CYS 15.755 -12.524 2.082 16.051 -13.633 1.487
141 6 9 ALA 15.104 -12.916 5.816 14.965 -12.382 6.257
142 7 9 ALA 12.233 -15.298 5.159 11.752 -15.096 4.590
143 8 9 ALA 12.615 -18.906 4.131 12.996 -18.890 4.861
144 9 9 ALA 9.909 -21.356 3.181 9.333 -20.985 3.212
145 10 9 ALA 10.743 -20.954 -0.478 10.850 -20.324 -0.915
146 11 9 ALA 12.566 -23.869 -1.971 12.731 -24.062 -2.616
147 12 9 ALA 15.810 -21.927 -1.726 15.774 -21.687 -2.426
148 13 9 ALA 18.582 -20.075 0.198 19.150 -20.569 0.255
149 14 1 CYS 19.577 -16.394 -0.296 18.494 -15.682 -0.508
150 15 9 ALA 22.406 -14.224 1.116 23.137 -14.120 1.199
151 16 9 ALA 22.651 -10.366 0.632 22.481 -9.688 0.945
152 17 9 ALA 25.991 -8.590 0.178 26.589 -8.669 0.306
153 18 10 GLY 26.757 -7.435 -3.316 26.757 -7.435 -3.316
155 Internal coordinates calculated from crystal structure.
156 Res dvb Theta Phi Dsc_id Dsc Alpha Omega
157 ALA 2 3.798 0.000 0.000 0.743 0.812 126.829 -76.902
158 ALA 3 3.737 142.050 0.000 0.743 0.749 137.463 -84.306
159 ALA 4 3.777 124.464 -169.125 0.743 0.705 105.294 -78.108
160 CYS 5 3.774 110.120 -160.528 1.237 1.293 158.619 -104.565
161 ALA 6 3.811 140.379 -177.281 0.743 0.706 135.838 -82.329
162 ALA 7 3.788 91.388 142.499 0.743 0.772 126.337 -76.931
163 ALA 8 3.771 124.902 75.891 0.743 0.824 113.900 -118.360
164 ALA 9 3.772 128.130 -174.931 0.743 0.686 107.064 -87.141
165 ALA 10 3.774 90.943 102.826 0.743 0.774 157.826 -59.303
166 ALA 11 3.748 114.254 105.902 0.743 0.693 119.632 -54.909
167 ALA 12 3.789 89.544 -101.667 0.743 0.741 155.157 -110.619
168 ALA 13 3.849 153.580 60.970 0.743 0.755 140.632 -99.009
169 CYS 14 3.845 125.646 -120.233 1.237 1.313 150.049 -92.166
170 ALA 15 3.835 133.262 -173.688 0.743 0.743 134.737 -34.633
171 ALA 16 3.896 124.125 -171.229 0.743 0.766 131.592 -41.437
172 ALA 17 3.810 122.109 -144.160 0.743 0.617 138.711 -49.120
173 nsup= 18 nstart_sup= 1
197 Boundaries in phi angle sampling:
216 NZ_START= 1 NZ_END= 18
219 Geometry of the virtual chain.
220 Res d Theta Phi Dsc Alpha Omega
221 GLY 1 0.000 0.000 0.000 0.000 0.000 0.000
222 ALA 2 3.798 0.000 0.000 0.812 126.829 -76.902
223 ALA 3 3.737 142.050 0.000 0.749 137.463 -84.306
224 ALA 4 3.777 124.464 -169.125 0.705 105.294 -78.108
225 CYS 5 3.774 110.120 -160.528 1.293 158.619 -104.565
226 ALA 6 3.811 140.379 -177.281 0.706 135.838 -82.329
227 ALA 7 3.788 91.388 142.499 0.772 126.337 -76.931
228 ALA 8 3.771 124.902 75.891 0.824 113.900 -118.360
229 ALA 9 3.772 128.130 -174.931 0.686 107.064 -87.141
230 ALA 10 3.774 90.943 102.826 0.774 157.826 -59.303
231 ALA 11 3.748 114.254 105.902 0.693 119.632 -54.909
232 ALA 12 3.789 89.544 -101.667 0.741 155.157 -110.619
233 ALA 13 3.849 153.580 60.970 0.755 140.632 -99.009
234 CYS 14 3.845 125.646 -120.233 1.313 150.049 -92.166
235 ALA 15 3.835 133.262 -173.688 0.743 134.737 -34.633
236 ALA 16 3.896 124.125 -171.229 0.766 131.592 -41.437
237 ALA 17 3.810 122.109 -144.160 0.617 138.711 -49.120
238 GLY 18 3.759 115.636 105.386 0.000 0.000 0.000
240 The chain contains 2 disulfide-bridging cysteines.
242 Running with dynamic disulfide-bond formation
243 Checking energy gradient calculation.
245 ********************************************************************************
249 alpha-carbon coordinates centroid coordinates
251 GLY( 1) 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
252 ALA( 2) -0.32500 0.27800 3.77400 -0.53400 1.02900 4.00000
253 ALA( 3) -2.13300 -1.19800 6.69300 -2.02700 -1.93500 6.77200
254 ALA( 4) -2.12500 0.26600 10.17500 -2.74200 0.59100 10.28000
255 CYS( 5) -3.13200 -2.36100 12.69000 -2.83600 -3.47000 12.09500
256 ALA( 6) -3.78300 -2.75300 16.42400 -3.92200 -2.21900 16.86500
257 ALA( 7) -6.65400 -5.13500 15.76700 -7.13500 -4.93300 15.19800
258 ALA( 8) -6.27200 -8.74300 14.73900 -5.89100 -8.72700 15.46900
259 ALA( 9) -8.97800 -11.19300 13.78900 -9.55400 -10.82200 13.82000
260 ALA( 10) -8.14400 -10.79100 10.13000 -8.03700 -10.16100 9.69300
261 ALA( 11) -6.32100 -13.70600 8.63700 -6.15600 -13.89900 7.99200
262 ALA( 12) -3.07700 -11.76400 8.88200 -3.11300 -11.52400 8.18200
263 ALA( 13) -0.30500 -9.91200 10.80600 0.26300 -10.40600 10.86300
264 CYS( 14) 0.69000 -6.23100 10.31200 -0.39300 -5.51900 10.10000
265 ALA( 15) 3.51900 -4.06100 11.72400 4.25000 -3.95700 11.80700
266 ALA( 16) 3.76400 -0.20300 11.24000 3.59400 0.47500 11.55300
267 ALA( 17) 7.10400 1.57300 10.78600 7.70200 1.49400 10.91400
268 GLY( 18) 7.87000 2.72800 7.29200 7.87000 2.72800 7.29200
270 Geometry of the virtual chain.
271 Res d Theta Phi Dsc Alpha Omega
272 GLY 1 0.000 0.000 0.000 0.000 0.000 0.000
273 ALA 2 3.798 0.000 0.000 0.812 126.829 -76.902
274 ALA 3 3.737 142.050 0.000 0.749 137.463 -84.306
275 ALA 4 3.777 124.464 -169.125 0.705 105.294 -78.108
276 CYS 5 3.774 110.120 -160.528 1.293 158.619 -104.565
277 ALA 6 3.811 140.379 -177.281 0.706 135.838 -82.329
278 ALA 7 3.788 91.388 142.499 0.772 126.337 -76.931
279 ALA 8 3.771 124.902 75.891 0.824 113.900 -118.360
280 ALA 9 3.772 128.130 -174.931 0.686 107.064 -87.141
281 ALA 10 3.774 90.943 102.826 0.774 157.826 -59.303
282 ALA 11 3.748 114.254 105.902 0.693 119.632 -54.909
283 ALA 12 3.789 89.544 -101.667 0.741 155.157 -110.619
284 ALA 13 3.849 153.580 60.970 0.755 140.632 -99.009
285 CYS 14 3.845 125.646 -120.233 1.313 150.049 -92.166
286 ALA 15 3.835 133.262 -173.688 0.743 134.737 -34.633
287 ALA 16 3.896 124.125 -171.229 0.766 131.592 -41.437
288 ALA 17 3.810 122.109 -144.160 0.617 138.711 -49.120
289 GLY 18 3.759 115.636 105.386 0.000 180.000 180.000
290 SSBOND_E_FORM 0.00 300.0 5 14
291 -2.45807230412659 1.80470453017382 1.51703832903295
292 1.36361780614768 -1.07966110591645 -8.24037709937597
293 1.06195251683254 -1.58561465760872 -2.75723183460653
294 0.267851272530055 -1.710486609373014E-002 0.117000976879654
295 dyn_ssbond_ene -6.26042659661812
296 SSBOND_FORM 0.00 300.0 5 14
298 Virtual-chain energies:
300 EVDW= -3.549037E+01 WEIGHT= 1.000000D+00 (SC-SC)
301 EVDW2= 0.000000E+00 WEIGHT= 0.000000D+00 (SC-p)
302 EES= 0.000000E+00 WEIGHT= 0.000000D+00 (p-p)
303 EVDWPP= 0.000000E+00 WEIGHT= 0.000000D+00 (p-p VDW)
304 ESTR= 1.857136E+01 WEIGHT= 0.000000D+00 (stretching)
305 EBE= 0.000000E+00 WEIGHT= 0.000000D+00 (bending)
306 ESC= 5.355337E+01 WEIGHT= 0.000000D+00 (SC local)
307 ETORS= 0.000000E+00 WEIGHT= 0.000000D+00 (torsional)
308 ETORSD= 0.000000E+00 WEIGHT= 0.000000D+00 (double torsional)
309 EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
310 ECORR4= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
311 ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
312 ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
313 EELLO= 0.000000E+00 WEIGHT= 0.000000D+00 (electrostatic-local)
314 ETURN3= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 3rd order)
315 ETURN4= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 4th order)
316 ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
317 EDIHC= 0.000000E+00 (dihedral angle constraints)
318 ESS= -5.500000E+00 (disulfide-bridge intrinsic energy)
319 UCONST= 0.000000E+00 (Constraint energy)
320 ETOT= -3.549037E+01 (total)
322 Geometry of the virtual chain.
323 Res d Theta Phi Dsc Alpha Omega
324 GLY 1 0.000 0.000 0.000 0.000 0.000 0.000
325 ALA 2 3.798 0.000 0.000 0.812 126.829 -76.902
326 ALA 3 3.737 142.050 0.000 0.749 137.463 -84.306
327 ALA 4 3.777 124.464 -169.125 0.705 105.294 -78.108
328 CYS 5 3.774 110.120 -160.528 1.293 158.619 -104.565
329 ALA 6 3.811 140.379 -177.281 0.706 135.838 -82.329
330 ALA 7 3.788 91.388 142.499 0.772 126.337 -76.931
331 ALA 8 3.771 124.902 75.891 0.824 113.900 -118.360
332 ALA 9 3.772 128.130 -174.931 0.686 107.064 -87.141
333 ALA 10 3.774 90.943 102.826 0.774 157.826 -59.303
334 ALA 11 3.748 114.254 105.902 0.693 119.632 -54.909
335 ALA 12 3.789 89.544 -101.667 0.741 155.157 -110.619
336 ALA 13 3.849 153.580 60.970 0.755 140.632 -99.009
337 CYS 14 3.845 125.646 -120.233 1.313 150.049 -92.166
338 ALA 15 3.835 133.262 -173.688 0.743 134.737 -34.633
339 ALA 16 3.896 124.125 -171.229 0.766 131.592 -41.437
340 ALA 17 3.810 122.109 -144.160 0.617 138.711 -49.120
341 GLY 18 3.759 115.636 105.386 0.000 180.000 180.000
342 Analytical (upper) and numerical (lower) gradient of theta
344 3 -0.17822 -0.19379 -0.00107 0.12874 0.16734 0.16436
345 -0.17822 -0.19379 -0.00107 0.12874 0.16734 0.16436
346 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
348 4 0.08953 0.19831 0.15573 -0.15572 -0.19724 0.08329
349 0.08953 0.19831 0.15573 -0.15572 -0.19724 0.08329
350 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
352 5 -0.07544 -0.23387 0.09850 0.02650 0.17696 0.19546
353 -0.07544 -0.23387 0.09850 0.02650 0.17697 0.19546
354 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
356 6 0.01442 0.18008 0.19387 -0.05566 -0.25387 -0.03636
357 0.01442 0.18008 0.19387 -0.05566 -0.25387 -0.03636
358 0.99997 1.00000 1.00000 1.00001 1.00000 1.00000
360 7 -0.19788 -0.16442 -0.05176 -0.04027 -0.02314 0.25988
361 -0.19788 -0.16442 -0.05176 -0.04027 -0.02314 0.25988
362 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
364 8 0.17220 -0.19216 -0.05581 -0.26381 -0.02632 -0.00565
365 0.17220 -0.19216 -0.05581 -0.26381 -0.02632 -0.00565
366 1.00000 1.00000 1.00000 1.00000 1.00000 1.00004
368 9 -0.26294 -0.01981 -0.02816 0.18343 -0.18730 -0.03947
369 -0.26294 -0.01981 -0.02816 0.18344 -0.18730 -0.03947
370 1.00000 1.00000 1.00001 1.00000 1.00000 1.00001
372 10 0.06172 0.03108 -0.25595 -0.19107 -0.17258 -0.06251
373 0.06172 0.03108 -0.25595 -0.19107 -0.17258 -0.06251
374 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
376 11 0.11496 -0.23871 -0.00002 0.00620 0.12465 -0.23580
377 0.11496 -0.23871 -0.00002 0.00620 0.12465 -0.23580
378 1.00000 1.00000 1.00040 0.99998 1.00000 1.00000
380 12 0.22947 0.13510 0.01641 0.13017 -0.20419 -0.10500
381 0.22947 0.13510 0.01641 0.13017 -0.20419 -0.10500
382 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
384 13 -0.02765 0.01312 0.26216 0.12335 0.04768 -0.22362
385 -0.02765 0.01312 0.26216 0.12335 0.04768 -0.22362
386 1.00000 0.99996 1.00000 1.00000 0.99999 1.00000
388 14 -0.05144 0.21642 -0.13420 0.18222 -0.02457 0.18394
389 -0.05144 0.21642 -0.13420 0.18222 -0.02457 0.18394
390 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
392 15 0.20013 -0.03223 0.16295 -0.08838 0.20395 -0.13637
393 0.20013 -0.03223 0.16295 -0.08838 0.20395 -0.13637
394 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
396 16 -0.11056 0.21194 -0.10420 0.21780 0.00320 0.13578
397 -0.11056 0.21194 -0.10420 0.21780 0.00320 0.13578
398 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
400 17 0.25552 -0.01825 -0.01610 -0.12490 0.23007 -0.01887
401 0.25552 -0.01825 -0.01610 -0.12490 0.23007 -0.01887
402 1.00000 1.00000 1.00001 1.00000 1.00000 1.00001
404 18 -0.05109 0.03074 -0.25561 0.23267 0.09832 0.08351
405 -0.05109 0.03074 -0.25561 0.23267 0.09832 0.08351
406 1.00000 0.99999 1.00000 1.00000 1.00000 1.00000
408 Analytical (upper) and numerical (lower) gradient of gamma
409 4 0.31299 -0.28811 0.04818 -0.10230 0.13119 0.00297 -0.25968 0.17432 -0.07270
410 0.31299 -0.28811 0.04818 -0.10230 0.13119 0.00297 -0.25968 0.17432 -0.07270
411 1.00000 1.00000 1.00000 1.00000 1.00000 0.99999 1.00000 1.00000 1.00000
413 5 -0.26245 0.17618 -0.07347 0.05398 -0.07309 0.03061 0.27052 -0.07436 0.03064
414 -0.26245 0.17618 -0.07347 0.05398 -0.07309 0.03061 0.27052 -0.07436 0.03064
415 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
417 6 0.27026 -0.07429 0.03061 0.21493 -0.04852 0.03538 -0.39597 0.09527 -0.05903
418 0.27026 -0.07429 0.03061 0.21493 -0.04852 0.03538 -0.39597 0.09527 -0.05903
419 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
421 7 -0.39984 0.09620 -0.05961 0.30097 -0.06847 0.04528 0.16749 -0.20402 0.00778
422 -0.39984 0.09620 -0.05961 0.30097 -0.06847 0.04528 0.16749 -0.20402 0.00778
423 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
425 8 0.16649 -0.20281 0.00774 -0.00529 0.05529 -0.17735 0.00216 -0.08839 0.31102
426 0.16649 -0.20281 0.00774 -0.00529 0.05529 -0.17735 0.00216 -0.08839 0.31102
427 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
429 9 0.00215 -0.08799 0.30963 -0.01815 -0.00793 0.02109 0.02738 0.09473 -0.32229
430 0.00215 -0.08799 0.30963 -0.01815 -0.00793 0.02109 0.02738 0.09473 -0.32229
431 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
433 10 0.02739 0.09475 -0.32237 -0.01977 -0.05521 0.19870 0.17399 -0.19907 0.01779
434 0.02739 0.09475 -0.32237 -0.01977 -0.05521 0.19870 0.17399 -0.19907 0.01779
435 1.00000 1.00000 1.00000 1.00001 1.00000 1.00000 1.00000 1.00000 1.00000
437 11 0.17410 -0.19919 0.01780 0.10140 0.05349 0.02899 -0.25559 -0.12308 -0.07178
438 0.17410 -0.19919 0.01780 0.10140 0.05349 0.02899 -0.25559 -0.12308 -0.07178
439 1.00000 1.00000 1.00000 1.00000 0.99999 1.00000 1.00000 1.00000 1.00000
441 12 -0.25382 -0.12223 -0.07128 0.10532 0.04977 0.03143 0.04062 -0.09832 0.24156
442 -0.25382 -0.12223 -0.07128 0.10532 0.04977 0.03143 0.04062 -0.09832 0.24156
443 1.00000 1.00000 1.00000 1.00000 1.00001 1.00000 1.00000 1.00000 1.00000
445 13 0.04105 -0.09938 0.24417 -0.26842 0.45460 -0.04922 0.29539 -0.50052 0.05621
446 0.04105 -0.09938 0.24417 -0.26842 0.45459 -0.04922 0.29539 -0.50052 0.05621
447 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99999
449 14 0.30009 -0.50848 0.05710 -0.14065 0.39737 -0.17986 -0.21281 0.08738 0.22249
450 0.30009 -0.50848 0.05710 -0.14065 0.39737 -0.17986 -0.21281 0.08738 0.22250
451 1.00000 1.00000 1.00001 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
453 15 -0.21258 0.08729 0.22226 -0.01889 0.01296 0.05849 0.20908 -0.09346 -0.27527
454 -0.21258 0.08729 0.22226 -0.01889 0.01296 0.05849 0.20908 -0.09346 -0.27527
455 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
457 16 0.20853 -0.09321 -0.27455 -0.05044 0.03954 0.04030 -0.16290 0.04300 0.26030
458 0.20853 -0.09321 -0.27455 -0.05044 0.03954 0.04030 -0.16290 0.04300 0.26030
459 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
461 17 -0.16550 0.04369 0.26445 0.10282 -0.00484 0.01348 -0.02198 -0.03710 -0.30685
462 -0.16550 0.04369 0.26445 0.10282 -0.00484 0.01348 -0.02198 -0.03710 -0.30685
463 1.00000 1.00000 1.00000 1.00000 1.00000 0.99998 1.00000 1.00000 1.00000
465 18 -0.02150 -0.03628 -0.30008 0.06711 -0.09073 0.13874 -0.12984 0.25877 0.05708
466 -0.02150 -0.03628 -0.30008 0.06710 -0.09073 0.13874 -0.12984 0.25877 0.05708
467 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
469 Analytical (upper) and numerical (lower) gradient of alpha
470 2 -0.30847 0.24341 -0.04449 0.27838 -0.28865 0.02647 1.18011 0.25429 0.24633
471 -0.30847 0.24341 -0.04449 0.27838 -0.28865 0.02647 1.18012 0.25429 0.24632
472 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99999 0.99998
474 3 0.23552 -0.14528 0.07242 -0.22091 0.16327 -0.06814 -1.23616 -0.22625 -0.45209
475 0.23552 -0.14529 0.07242 -0.22091 0.16327 -0.06814 -1.23616 -0.22625 -0.45210
476 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00001 1.00002
478 4 -0.22456 0.03549 -0.01441 0.21427 -0.07788 0.00444 0.68445 1.21216 0.27001
479 -0.22456 0.03549 -0.01441 0.21427 -0.07788 0.00444 0.68445 1.21215 0.27000
480 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00001 0.99999 0.99999
482 5 0.36227 -0.11024 0.02990 -0.36756 0.05483 -0.05833 -0.75281 -0.16235 -0.07191
483 0.36227 -0.11024 0.02990 -0.36756 0.05483 -0.05833 -0.75281 -0.16235 -0.07192
484 1.00000 1.00000 1.00000 1.00000 0.99999 1.00000 1.00000 1.00002 1.00009
486 6 -0.13129 0.13286 -0.00894 0.12147 -0.14315 -0.01183 1.14083 -0.33694 0.76757
487 -0.13129 0.13286 -0.00894 0.12147 -0.14315 -0.01183 1.14083 -0.33694 0.76756
488 1.00000 1.00000 1.00000 1.00000 1.00000 1.00001 1.00000 1.00000 0.99999
490 7 0.01761 0.05427 -0.27372 0.03169 -0.07336 0.26925 -0.90003 0.32076 0.87471
491 0.01761 0.05427 -0.27372 0.03169 -0.07336 0.26925 -0.90004 0.32076 0.87472
492 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00001 0.99998 1.00001
494 8 0.04077 -0.07028 0.26180 0.06524 0.03048 -0.26442 0.99413 -0.47694 -0.50840
495 0.04077 -0.07028 0.26180 0.06524 0.03048 -0.26442 0.99412 -0.47694 -0.50840
496 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99999 1.00001 0.99999
498 9 -0.12242 0.14260 -0.01906 0.12865 -0.13744 0.01422 -0.64458 -1.06427 0.76013
499 -0.12242 0.14260 -0.01906 0.12865 -0.13744 0.01422 -0.64459 -1.06426 0.76012
500 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00001 0.99999 1.00000
502 10 0.21265 0.02734 0.05147 -0.18617 -0.12070 0.00835 -1.27474 0.20847 -0.01158
503 0.21265 0.02734 0.05147 -0.18617 -0.12070 0.00835 -1.27474 0.20846 -0.01159
504 1.00000 0.99998 1.00000 1.00000 1.00000 0.99999 1.00000 0.99996 1.00121
506 11 0.04230 0.09611 -0.13599 -0.01401 0.00203 0.16939 -0.62767 -1.27975 0.22237
507 0.04230 0.09611 -0.13599 -0.01401 0.00203 0.16939 -0.62767 -1.27976 0.22237
508 1.00000 1.00000 1.00000 1.00000 1.00001 1.00000 1.00000 1.00000 1.00001
510 12 -0.26857 0.46101 -0.09819 0.29087 -0.44766 0.01184 1.09796 -0.72359 -0.30455
511 -0.26856 0.46101 -0.09819 0.29087 -0.44766 0.01184 1.09795 -0.72360 -0.30456
512 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99999 1.00001 1.00002
514 13 0.19081 -0.09364 -0.18477 -0.17271 0.07485 0.20989 -0.15993 -0.03220 1.31455
515 0.19081 -0.09364 -0.18477 -0.17272 0.07485 0.20989 -0.15993 -0.03221 1.31455
516 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00002 1.00020 1.00000
518 14 -0.19507 0.08611 0.24877 0.19012 -0.08188 -0.25509 0.16897 0.03622 -0.74157
519 -0.19507 0.08611 0.24877 0.19012 -0.08188 -0.25509 0.16897 0.03621 -0.74157
520 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99990 1.00000
522 15 0.03761 0.06526 -0.17564 -0.17139 0.02027 0.07483 0.05250 -1.04481 0.84676
523 0.03761 0.06526 -0.17564 -0.17140 0.02027 0.07483 0.05250 -1.04481 0.84675
524 0.99999 1.00000 1.00000 1.00000 1.00000 1.00000 0.99998 1.00000 0.99999
526 16 0.10823 0.01417 0.16775 0.03409 -0.10773 -0.17063 -1.21049 -0.08064 -0.48278
527 0.10823 0.01417 0.16775 0.03409 -0.10773 -0.17063 -1.21050 -0.08064 -0.48278
528 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00001 1.00001
530 17 0.06525 -0.15331 -0.11968 -0.15922 0.13342 0.00920 -0.23848 0.60314 1.48639
531 0.06525 -0.15331 -0.11968 -0.15922 0.13342 0.00920 -0.23847 0.60312 1.48638
532 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99999 0.99998 1.00000
534 Analytical (upper) and numerical (lower) gradient of omega
535 2 -0.08700 0.21060 -0.02300 -0.00542 0.10924 0.05188 -0.19629 -0.48978 1.44601
536 -0.08700 0.21060 -0.02300 -0.00542 0.10924 0.05188 -0.19629 -0.48977 1.44601
537 1.00000 1.00000 1.00000 0.99996 1.00000 1.00000 1.00001 0.99999 1.00000
539 3 0.09884 -0.20647 -0.04318 0.01169 -0.17149 0.07208 -0.69351 0.09825 1.84710
540 0.09884 -0.20647 -0.04318 0.01169 -0.17149 0.07207 -0.69350 0.09825 1.84709
541 1.00000 1.00000 1.00000 1.00001 1.00000 1.00000 0.99998 1.00001 0.99999
543 4 -0.15717 0.07727 -0.03213 -0.13889 0.06283 0.01002 0.05810 -0.35055 1.42646
544 -0.15717 0.07727 -0.03213 -0.13889 0.06283 0.01002 0.05810 -0.35055 1.42646
545 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00001 1.00000 1.00000
547 5 -0.12395 -0.19705 -0.25546 0.30469 -0.40365 0.01074 0.03573 -0.99548 1.87321
548 -0.12395 -0.19705 -0.25546 0.30469 -0.40365 0.01074 0.03573 -0.99548 1.87321
549 1.00001 1.00000 1.00000 0.99999 1.00000 0.99999 0.99998 1.00000 1.00000
551 6 -0.03171 0.24550 0.02025 -0.12106 0.11063 0.12793 -1.13482 -1.23912 1.14274
552 -0.03171 0.24550 0.02025 -0.12106 0.11063 0.12793 -1.13484 -1.23910 1.14274
553 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00001 0.99999 1.00000
555 7 -0.06300 0.12252 -0.16888 -0.09519 0.01842 -0.10001 -0.57764 -1.50012 -0.04425
556 -0.06300 0.12252 -0.16888 -0.09519 0.01842 -0.10001 -0.57764 -1.50011 -0.04425
557 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00002
559 8 0.04447 -0.01964 0.08546 0.01861 -0.09588 0.19427 -0.45158 -1.22104 0.26245
560 0.04447 -0.01964 0.08546 0.01861 -0.09588 0.19427 -0.45158 -1.22103 0.26245
561 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99999
563 9 -0.13345 0.13710 0.02656 -0.14940 0.11097 -0.02186 -0.48044 -0.63731 -1.29972
564 -0.13345 0.13710 0.02656 -0.14940 0.11097 -0.02186 -0.48044 -0.63730 -1.29972
565 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00001 0.99999 1.00000
567 10 0.28352 0.44673 0.11370 -0.12360 0.06882 -0.28529 -0.28682 -1.91076 -2.82487
568 0.28352 0.44673 0.11370 -0.12360 0.06882 -0.28529 -0.28681 -1.91075 -2.82489
569 1.00000 1.00000 1.00000 0.99999 1.00000 1.00000 0.99997 0.99999 1.00001
571 11 -0.09200 0.06200 -0.23339 0.01081 -0.00036 -0.14029 1.44120 -0.61102 0.55151
572 -0.09200 0.06200 -0.23339 0.01081 -0.00036 -0.14029 1.44119 -0.61102 0.55152
573 1.00000 1.00000 1.00000 1.00000 0.99987 1.00000 0.99999 1.00000 1.00001
575 12 0.18159 -0.27359 -0.23575 -0.16155 0.53320 -0.28050 1.86208 2.50439 0.76288
576 0.18158 -0.27359 -0.23575 -0.16155 0.53320 -0.28050 1.86212 2.50434 0.76289
577 0.99999 1.00001 1.00000 1.00001 0.99999 1.00000 1.00002 0.99998 1.00001
579 13 0.09197 -0.15531 0.01700 0.24301 -0.06954 -0.02869 1.35231 1.57833 0.20318
580 0.09197 -0.15531 0.01700 0.24301 -0.06954 -0.02869 1.35230 1.57834 0.20319
581 1.00000 1.00000 0.99999 1.00000 1.00000 1.00000 0.99999 1.00001 1.00002
583 14 -0.24370 0.05931 -0.04893 -0.17215 0.21954 0.00751 0.79356 1.27951 0.24331
584 -0.24370 0.05931 -0.04893 -0.17215 0.21954 0.00751 0.79357 1.27950 0.24330
585 1.00000 1.00000 1.00001 1.00000 1.00000 1.00000 1.00001 1.00000 0.99999
587 15 0.22787 -0.11161 -0.28503 0.02031 0.01173 0.10377 -0.33116 1.16452 1.45742
588 0.22787 -0.11161 -0.28503 0.02031 0.01173 0.10377 -0.33115 1.16451 1.45743
589 1.00000 1.00000 1.00000 0.99999 1.00000 1.00000 0.99999 0.99999 1.00001
591 16 -0.05212 0.04404 0.32469 -0.03884 0.06392 -0.03571 0.52739 0.80476 -1.45677
592 -0.05212 0.04404 0.32469 -0.03884 0.06392 -0.03571 0.52739 0.80475 -1.45676
593 1.00000 1.00000 1.00000 1.00000 1.00000 0.99999 0.99999 0.99999 0.99999
595 17 0.17102 -0.31024 0.04453 0.08742 0.06773 0.04155 0.47833 2.25957 -0.84013
596 0.17102 -0.31024 0.04453 0.08742 0.06773 0.04155 0.47832 2.25959 -0.84014
597 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99998 1.00001 1.00001
599 Calling CHECK_ECARTINT.
600 -2.45807230412659 1.80470453017382 1.51703832903295
601 1.36361780614768 -1.07966110591645 -8.24037709937597
602 1.06195249606990 -1.58561466349391 -2.75723185079093
603 0.267851251767413 -1.710487197891989E-002 0.117000960695253
604 dyn_ssbond_ene -6.26042659661812
606 Virtual-chain energies:
608 EVDW= -3.549038E+01 WEIGHT= 1.000000D+00 (SC-SC)
609 EVDW2= 0.000000E+00 WEIGHT= 0.000000D+00 (SC-p)
610 EES= 0.000000E+00 WEIGHT= 0.000000D+00 (p-p)
611 EVDWPP= 0.000000E+00 WEIGHT= 0.000000D+00 (p-p VDW)
612 ESTR= 1.857123E+01 WEIGHT= 0.000000D+00 (stretching)
613 EBE= 0.000000E+00 WEIGHT= 0.000000D+00 (bending)
614 ESC= 5.355328E+01 WEIGHT= 0.000000D+00 (SC local)
615 ETORS= 0.000000E+00 WEIGHT= 0.000000D+00 (torsional)
616 ETORSD= 0.000000E+00 WEIGHT= 0.000000D+00 (double torsional)
617 EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
618 ECORR4= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
619 ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
620 ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
621 EELLO= 0.000000E+00 WEIGHT= 0.000000D+00 (electrostatic-local)
622 ETURN3= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 3rd order)
623 ETURN4= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 4th order)
624 ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
625 EDIHC= 0.000000E+00 (dihedral angle constraints)
626 ESS= -5.500000E+00 (disulfide-bridge intrinsic energy)
627 UCONST= 0.000000E+00 (Constraint energy)
628 ETOT= -3.549038E+01 (total)
629 1 0.00000 0.00000 0.00000
630 2 0.00000 0.00000 0.00000
631 3 0.00000 0.00000 0.00000
632 4 0.00000 0.00000 0.00000
633 5 0.00000 0.00000 0.00000
634 6 0.00000 0.00000 0.00000
635 7 0.00000 0.00000 0.00000
636 8 0.00000 0.00000 0.00000
637 9 0.00000 0.00000 0.00000
638 10 0.00000 0.00000 0.00000
639 11 0.00000 0.00000 0.00000
640 12 0.00000 0.00000 0.00000
641 13 0.00000 0.00000 0.00000
642 14 0.00000 0.00000 0.00000
643 15 0.00000 0.00000 0.00000
644 16 0.00000 0.00000 0.00000
645 17 0.00000 0.00000 0.00000
646 18 0.00000 0.00000 0.00000
648 Gradient in virtual-bond and SC vectors
650 -5.30343170372426 3.55140758468337 3.02387793548490
651 2.82132573903172 -2.00727955243596 -16.6814439487884
652 2.40286020264086 -3.13168545960014 -5.52375529893659
653 0.943363968245309 0.236692547879465 0.273101035993820
654 dyn_ssbond_ene -6.26042659661812
655 -8.14879110135831 5.29811064212159 4.53071753220354
656 4.27903367437682 -2.93489800932317 -25.1225108466377
657 3.74376792055971 -4.67775624941980 -8.29027874790271
658 1.61887670358087 0.490489983756797 0.429201112969347
659 dyn_ssbond_ene -6.26042659661811
660 -10.9941504989924 7.04481369955981 6.03755712892219
661 5.73674160972192 -3.86251646621038 -33.5635777444869
662 5.08467563847856 -6.22382703923945 -11.0568021968688
663 2.29438943891644 0.744287419634129 0.585301189944874
664 dyn_ssbond_ene -6.26042659661811
665 -13.8395098966264 8.79151675699802 7.54439672564082
666 7.19444954506702 -4.79013492309759 -42.0046446423361
667 6.42558335639740 -7.76989782905910 -13.8233256458350
668 2.96990217425201 0.998084855511461 0.741401266920400
669 dyn_ssbond_ene -6.26042659661812
670 -16.6848692942604 10.5382198144362 9.05123632235944
671 8.65215748041206 -5.71775337998484 -50.4457115401853
672 7.76649107431623 -9.31596861887877 -16.5898490948010
673 3.64541490958757 1.25188229138879 0.897501343895927
674 dyn_ssbond_ene -6.26042659661812
675 -19.5302286918944 12.2849228718744 10.5580759190781
676 10.1098654157571 -6.64537183687210 -58.8867784380344
677 9.10739879223504 -10.8620394086984 -19.3563725437670
678 4.32092764492314 1.50567972726613 1.05360142087145
679 dyn_ssbond_ene -6.26042659661812
680 -22.3755880895285 14.0316259293126 12.0649155157967
681 11.5675733511022 -7.57299029375931 -67.3278453358836
682 10.4483065101539 -12.4081101985181 -22.1228959927331
683 4.99644038025870 1.75947716314346 1.20970149784698
684 dyn_ssbond_ene -6.26042659661812
685 -25.2209474871625 15.7783289867509 13.5717551125153
686 13.0252812864473 -8.50060875064652 -75.7689122337328
687 11.7892142280727 -13.9541809883377 -24.8894194416992
688 5.67195311559427 2.01327459902079 1.36580157482251
689 dyn_ssbond_ene -6.26042659661812
690 -28.0663068847965 17.5250320441891 15.0785947092340
691 14.4829892217924 -9.42822720753372 -84.2099791315820
692 13.1301219459916 -15.5002517781574 -27.6559428906653
693 6.34746585092983 2.26707203489812 1.52190165179803
694 dyn_ssbond_ene -6.26042659661812
695 -30.9116662824306 19.2717351016273 16.5854343059526
696 15.9406971571375 -10.3558456644209 -92.6510460294312
697 14.4710296639104 -17.0463225679770 -30.4224663396314
698 7.02297858626539 2.52086947077546 1.67800172877356
699 dyn_ssbond_ene -6.26042659661812
700 -33.7570256800646 21.0184381590655 18.0922739026712
701 17.3984050924826 -11.2834641213081 -101.092112927280
702 15.8119373818292 -18.5923933577967 -33.1889897885975
703 7.69849132160096 2.77466690665279 1.83410180574909
704 dyn_ssbond_ene -6.26042659661812
705 -36.6023850776987 22.7651412165037 19.5991134993899
706 18.8561130278277 -12.2110825781953 -109.533179825130
707 17.1528450997481 -20.1384641476163 -35.9555132375637
708 8.37400405693652 3.02846434253012 1.99020188272462
709 dyn_ssbond_ene -6.26042659661812
710 0 0.00000E+00 0.00000E+00 3.55271E-10 0.00000E+00 0.00000E+00 0.00000E+00
711 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
712 NaN NaN Infinity NaN NaN NaN
714 -39.4477444741125 24.5118442732620 21.1059530983195
715 20.3138209624482 -13.1387010376579 -117.974246712272
716 18.4937528156941 -21.6845349408380 -38.7220366924110
717 9.04951678820268 3.28226177673496 2.14630195030494
718 dyn_ssbond_ene -6.26042659661812
719 -42.2931038729668 26.2585473313802 22.6127926928271
720 21.7715288985179 -14.0663194919697 -126.415313620828
721 19.8346605355857 -23.2306057272556 -41.4885601354959
722 9.72502952760766 3.53605921428480 2.30240203667570
723 dyn_ssbond_ene -6.26042659661811
724 -45.1384632717238 28.0052503868079 24.1196322954100
725 23.2292368320188 -14.9939379503697 -134.856380504220
726 21.1755682501025 -24.7766765184746 -44.2550835741711
727 10.4005422612707 3.78985665215476 2.45850211269799
728 dyn_ssbond_ene -6.26042659661811
729 -47.9838226682349 29.7519534462566 25.6264718862644
730 24.6869447692081 -15.9215564057441 -143.297447416526
731 22.5164759714234 -26.3227473068949 -47.0216070334281
732 11.0760549982788 4.04365408603946 2.61460219062675
733 dyn_ssbond_ene -6.26042659661812
734 -50.8291820634569 31.4986565079154 27.1333114738536
735 26.1446527139718 -16.8491748474703 -151.738514344459
736 23.8573836834610 -27.8688180864237 -49.7881305132628
737 11.7515677242192 4.29745152096356 2.77070225424066
738 dyn_ssbond_ene -6.26042659661812
739 -53.6745414635029 33.2453595611330 28.6401510797017
740 27.6023606398980 -17.7767933195187 -160.179581212224
741 25.1982914072611 -29.4148888865343 -52.5546539313600
742 12.4270804689500 4.55124895779412 2.92680234457787
743 dyn_ssbond_ene -6.26042659661812
744 -56.5199008623572 34.9920626192511 30.1469906742093
745 29.0600685759678 -18.7044117738305 -168.620648120780
746 26.5391991271527 -30.9609596729519 -55.3211773744448
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1169 132.470906106093 -153.100552406190 -273.876529841088
1170 66.4680964468378 24.8550434341005 15.4148086674863
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1179 135.152723904295 -156.192693434864 -279.409576884112
1180 67.8191243728367 25.3626388812879 15.7270086039475
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1220 73.2232266478209 27.3930181856386 16.9758092724404
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1306 182.119401535330 -116.104349866719 -1054.93267242495
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1311 183.576944584748 -117.032119793608 -1063.37329574391
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1318 85.3824560500234 31.9613719797867 19.7856110658353
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1321 186.492525668674 -118.887205001754 -1080.25587331689
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1348 89.4355322985962 33.4841566478937 20.7222111195156
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1351 2.56487E+00-1.73581E+00-3.61085E+00-4.43607E-01 4.24139E-01-4.41783E-01
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1356 179.402733743926 -207.213047059937 -370.704906770106
1357 90.1110428055786 33.7379541659593 20.8783101950241
1358 dyn_ssbond_ene -6.26041801871644
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1360 196.696480628281 -125.380534592082 -1139.34334078221
1361 180.743583952242 -208.759100822425 -373.471374027585
1362 90.7865549133039 33.9917511206409 21.0344114378714
1363 dyn_ssbond_ene -6.26043517394717
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1365 198.154217514987 -126.308050916178 -1147.78458321636
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1367 91.4620705858627 34.2455490973275 21.1905113802764
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1370 199.611896738024 -127.235771373787 -1156.22547522279
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1390 205.442728842784 -130.946244919355 -1189.98974301970
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1395 206.900436770197 -131.873863386780 -1198.43080990818
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1401 191.470848438601 -221.127666755759 -395.603561713223
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1406 192.811756146492 -222.673737560363 -398.370085158179
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1410 211.273560587775 -134.656718745705 -1223.75401061426
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1412 97.5416851220914 36.5297258786888 22.5954120433170
1413 dyn_ssbond_ene -6.26042659661812
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1415 2.05532E+00-1.43129E+00-3.32699E+00 3.36917E-01 7.93817E-01-6.56672E-01
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1419 212.731340373173 -135.584346374536 -1232.19516998352
1420 195.493626259054 -225.765895996521 -403.903187970408
1421 98.2171956296494 36.7835233964894 22.7515111187375
1422 dyn_ssbond_ene -6.26041801871644
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1424 214.188975923784 -136.511956150594 -1240.63614358636
1425 196.834476567628 -227.311950294497 -406.669655423088
1426 98.8927077311398 37.0373203389196 22.9076123568237
1427 dyn_ssbond_ene -6.26043517394717
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1429 215.646712745813 -137.439472387433 -1249.07738601195
1430 198.175370156471 -228.857965370223 -409.436235214075
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1432 dyn_ssbond_ene -6.26043149618748
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1435 199.516294365837 -230.404091323158 -412.202702466105
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1437 dyn_ssbond_ene -6.26042169676286
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1439 218.561935046411 -139.294962736109 -1265.95890133510
1440 200.857146553601 -231.950218536417 -414.969032587652
1441 100.919247796575 37.7987130872720 23.3759123231826
1442 dyn_ssbond_ene -6.26044222330896
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1444 220.019808950898 -140.222429407042 -1274.40041352794
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1447 dyn_ssbond_ene -6.26041096938020
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1449 221.477516130337 -141.150047944255 -1282.84147890808
1450 203.539017956091 -235.042304236524 -420.502273100767
1451 102.270274269035 38.3063079295215 23.6881125823859
1452 dyn_ssbond_ene -6.26042659661812
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1454 222.935224133508 -142.077666242493 -1291.28254591159
1455 204.879925618160 -236.588374648182 -423.268796210791
1456 102.945787003339 38.5601053655342 23.8442126621059
1457 dyn_ssbond_ene -6.26042659661812
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1459 224.392932001026 -143.005284858028 -1299.72361270378
1460 206.220832876208 -238.134446318355 -426.035320458514
1461 103.621299739706 38.8139028012762 24.0003127363371
1462 dyn_ssbond_ene -6.26042659661812
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1464 225.850640287807 -143.932902668781 -1308.16467917284
1465 207.561741053986 -239.680516227846 -428.801843108738
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1469 227.308347871727 -144.860521771784 -1316.60574649947
1470 208.902648604915 -241.226587456900 -431.568366587088
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1472 dyn_ssbond_ene -6.26042659661812
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1475 210.243556489823 -242.772657807486 -434.334890006673
1476 105.647837948362 39.5752951122495 24.4686129669275
1477 dyn_ssbond_ene -6.26042659661812
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1479 2.68737E+00-5.10665E-01-2.69936E+00-8.27678E-03-6.12278E-01-5.53990E-01
1480 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00
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1483 230.223835604014 -146.715767845764 -1333.48797277910
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1485 106.323348453720 39.8290926270199 24.6247120424511
1486 dyn_ssbond_ene -6.26041801871644
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1488 231.681465256681 -147.643377422639 -1341.92894677716
1489 212.925369183042 -245.864799766591 -439.867936818603
1490 106.998860498646 40.0828893787862 24.7808132524792
1491 dyn_ssbond_ene -6.26043517394717
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1493 233.139207976935 -148.570893858483 -1350.37018880753
1494 214.266258582662 -247.410808722017 -442.634517911653
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1496 dyn_ssbond_ene -6.26043149618748
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1498 234.596861506736 -149.498620253911 -1358.81108243404
1499 215.607186981222 -248.956940795244 -445.400983861622
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1501 dyn_ssbond_ene -6.26042169676286
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1503 236.054430278984 -150.426384206682 -1367.25170413061
1504 216.948040096762 -250.503069310576 -448.167315725977
1505 109.025400620648 40.8442823178057 25.2491132468968
1506 dyn_ssbond_ene -6.26044222330896
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1508 237.512307678660 -151.353850099453 -1375.69321704795
1509 218.289002883380 -252.049082598392 -450.934030275446
1510 109.700914489030 41.0980796169097 25.4052138943712
1511 dyn_ssbond_ene -6.26041096938020
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1513 238.970011362859 -152.281469414835 -1384.13428170358
1514 219.629907870395 -253.595147014405 -453.700555179285
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1516 dyn_ssbond_ene -6.26042659661812
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1518 240.427714885566 -153.209088609433 -1392.57534923628
1519 220.970818233613 -255.141224120297 -456.467077606297
1520 111.051939745135 41.6056746212035 25.7174135733844
1521 dyn_ssbond_ene -6.26042659661812
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1523 241.885427233818 -154.136706328660 -1401.01641549925
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1525 111.727452563782 41.8594720318143 25.8735136600521
1526 dyn_ssbond_ene -6.26042659661812
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1529 223.652633669389 -258.233365699817 -462.000124504245
1530 112.402965324664 42.1132695686430 26.0296137464873
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1533 244.800843105056 -155.991943242071 -1417.89854929492
1534 224.993540917885 -259.779435622845 -464.766649178719
1535 113.078478034452 42.3670669035702 26.1857138140031
1536 dyn_ssbond_ene -6.26042659661812
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1538 246.258548458578 -156.919561261997 -1426.33960863349
1539 226.334449105205 -261.325507279316 -467.533171402198
1540 113.753990760668 42.6208643479800 26.3418138761612
1541 dyn_ssbond_ene -6.26042659661812
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1543 1.92060E+00 4.82286E-01-3.31603E+00 1.12496E+00-6.83366E-01-2.69600E-01
1544 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00
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1548 227.675354595795 -262.871577986902 -470.299695852952
1549 114.429501277794 42.8746618575592 26.4979129661655
1550 dyn_ssbond_ene -6.26042659661812
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1552 249.173958318982 -158.774781696751 -1443.22174888848
1553 229.016261798473 -264.417649238903 -473.066218214455
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1555 dyn_ssbond_ene -6.26042659661812
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1557 250.631674846639 -159.702417070013 -1451.66281688628
1558 230.357172341245 -265.963719506928 -475.832741719582
1559 115.780529056719 43.3822567874225 26.8101141504698
1560 dyn_ssbond_ene -6.26042659661812
1561 -491.859887598935 302.237630314237 260.693449247653
1562 252.089374273410 -160.630020135195 -1460.10388285280
1563 231.698079596979 -267.509790268490 -478.599265255798
1564 116.456080034354 43.6360918680849 26.9662368021189
1565 dyn_ssbond_ene -6.26042659661812
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1567 253.547090717416 -161.557653984906 -1468.54495068220
1568 233.038986693053 -269.055861198907 -481.365788752273
1569 117.131553441846 43.8898515454334 27.1223141687185
1570 dyn_ssbond_ene -6.26042659661812
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1572 255.004793463405 -162.485263027144 -1476.98601669944
1573 234.379895498429 -270.601932075976 -484.132311663077
1574 117.807090684672 44.1436715562432 27.2784289332857
1575 dyn_ssbond_ene -6.26042659661812
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1577 256.462673848157 -163.412797305318 -1485.42749653087
1578 235.720874992716 -272.147974443480 -486.899000758548
1579 118.482579913879 44.3974463872568 27.4345144278717
1580 dyn_ssbond_ene -6.26041646617071
1581 -503.241326299120 309.224442619105 266.720807390483
1582 257.920221856087 -164.340518231801 -1493.86815062060
1583 237.061710849576 -273.694073594905 -489.665359000510
1584 119.158084057077 44.6512353145599 27.5906093154928
1585 dyn_ssbond_ene -6.26043672619241
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1587 259.378016059387 -165.267930578020 -1502.30961142096
1588 238.402609406785 -275.240042644426 -492.432034154246
1589 119.833605384607 44.9050412590989 27.7467145818639
1590 dyn_ssbond_ene -6.26043578612213
1591 -508.932045094703 312.717848733248 269.734486583449
1592 260.835621523293 -166.195747003332 -1510.75028353951
1593 239.743526285049 -276.786215172390 -495.198405905858
1594 120.509135035665 45.1588540866509 27.9028240732798
1595 dyn_ssbond_ene -6.26041740620031
1596 -511.777351985408 314.464535485386 271.241206805307
1597 262.292926327162 -167.123757805276 -1519.19024385110
1598 241.084341523116 -278.332460662909 -497.964485607786
1599 121.184630854368 45.4126361296743 28.0589147352252
1600 dyn_ssbond_ene -6.26046456179588
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1602 263.751047109519 -168.050981443323 -1527.63241609649
1603 242.425341729185 -279.878356724589 -500.731452847487
1604 121.860144689688 45.6664344970134 28.2150156928189
1605 dyn_ssbond_ene -6.26038862955286
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1607 6.75513E-01 2.53797E-01 1.56100E-01 1.45771E+00-9.27618E-01-8.44107E+00
1608 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00
1610 -517.468123287988 317.957957903942 274.255005375995
1611 265.208754267141 -168.978601574879 -1536.07348602297
1612 243.766247533581 -281.424427725934 -503.497977056024
1613 122.535654411576 45.9202307899450 28.3711141296352
1614 dyn_ssbond_ene -6.26042659661812
1615 -520.313482469028 319.704661121268 275.761844956678
1616 266.666462488480 -169.906219521124 -1544.51455283347
1617 245.107156641911 -282.970498588798 -506.264499649477
1618 123.211168229033 46.1740276306107 28.5272149978019
1619 dyn_ssbond_ene -6.26042659661812
1620 -523.158842083258 321.451364018818 277.268684569432
1621 268.124170137830 -170.833838488658 -1552.95561981867
1622 246.448064671438 -284.516568825092 -509.031023312752
1623 123.886681584267 46.4278261421837 28.6833149247911
1624 dyn_ssbond_ene -6.26042659661812
1625 -526.004201178830 323.198067157234 278.775524122800
1626 269.581878316598 -171.761456747396 -1561.39668664057
1627 247.788972316308 -286.062639952067 -511.797546615105
1628 124.562193724388 46.6816226307287 28.8394150457578
1629 dyn_ssbond_ene -6.26042659661812
1630 -528.849560878528 324.944770133694 280.282363762870
1631 271.039586008519 -172.689075402432 -1569.83775361437
1632 249.129879559226 -287.608710792057 -514.564070121535
1633 125.237706506893 46.9354206266177 28.9955151678920
1634 dyn_ssbond_ene -6.26042659661812
1635 -531.694920235842 326.691473195559 281.789203289921
1636 272.497294034292 -173.616693727142 -1578.27882057807
1637 250.470788132654 -289.154781435264 -517.330593464714
1638 125.913220033415 47.1892181064856 29.1516154714231
1639 dyn_ssbond_ene -6.26042659661812
1640 -534.540279673796 328.438176248571 283.296042956307
1641 273.955001879209 -174.544312316206 -1586.71988741007
1642 251.811695470561 -290.700851984610 -520.097117208611
1643 126.588732453061 47.4430158854572 29.3077151326993
1644 dyn_ssbond_ene -6.26042659661812
1645 -537.385635195820 330.184879752238 284.802882634198
1646 275.412698818808 -175.471910635812 -1595.16095372470
1647 253.152601304574 -292.246923098868 -522.863640398723
1648 127.264293936335 47.6968620602720 29.4638448686913
1649 dyn_ssbond_ene -6.26042659661812
1650 -540.230998469111 331.931582363442 286.309722149746
1651 276.870417750380 -176.399549230821 -1603.60202120576
1652 254.493511064958 -293.792993638391 -525.630163983963
1653 127.939758079862 47.9506106804834 29.6199154076553
1654 dyn_ssbond_ene -6.26042659661812
1655 -543.076358030223 333.678285707342 287.816561276176
1656 278.328127819103 -177.327170724490 -1612.04308807276
1657 255.834418699337 -295.339064834817 -528.396687190920
1658 128.615260744356 48.2043971784227 29.7760098890190
1659 dyn_ssbond_ene -6.26042659661812
1660 -545.921717264280 335.424988478331 289.323401343181
1661 279.785833620849 -178.254786144429 -1620.48415500144
1662 257.175326647614 -296.885135447198 -531.163210766904
1663 129.290783698054 48.4582053237522 29.9321156769771
1664 dyn_ssbond_ene -6.26042659661812
1665 -548.767076390551 337.171691089945 290.830241887139
1666 281.243541288742 -179.182405345044 -1628.92521613773
1667 258.516234022959 -298.431206073350 -533.929734616735
1668 129.966293298518 48.7120001454656 30.0882131148012
1669 dyn_ssbond_ene -6.26042659661812
1670 15 4.21583E-01 3.73695E-01 1.66207E-02 1.50333E-01 6.47743E-01 9.00175E-02
1671 4.21583E-01 3.73695E-01 1.66207E-02 1.50333E-01 6.47743E-01 9.00176E-02
1672 1.00000E+00 1.00000E+00 9.99998E-01 1.00000E+00 1.00000E+00 9.99998E-01
1674 -551.612436059441 338.918394593221 292.337080536617
1675 282.701249491290 -180.110023057921 -1637.36628879711
1676 259.857141890297 -299.977277041471 -536.696257738298
1677 130.641808976460 48.9658001817240 30.2443157579864
1678 dyn_ssbond_ene -6.26042659661812
1679 -554.457795448102 340.665097657799 293.843920130981
1680 284.158957447323 -181.037641486845 -1645.80735569614
1681 261.198049759412 -301.523347794215 -539.462781127066
1682 131.317321834103 49.2195976167575 30.4004158977894
1683 dyn_ssbond_ene -6.26042659661812
1684 -557.303154854710 342.411800708097 295.350759730055
1685 285.616665361980 -181.965259971696 -1654.24842259281
1686 262.538957448662 -303.069418554014 -542.229304594345
1687 131.992834569658 49.4733951205747 30.5565159538224
1688 dyn_ssbond_ene -6.26042659661812
1689 -560.148514238133 344.158503769961 296.857599322514
1690 287.074373311168 -182.892878427754 -1662.68948949067
1691 263.879865203656 -304.615489364671 -544.995828028364
1692 132.668347304149 49.7271925021211 30.7126160477510
1693 dyn_ssbond_ene -6.26042659661812
1694 -562.993873649978 345.905206822974 298.364438923492
1695 288.532081232671 -183.820496885470 -1671.13055638851
1696 265.220772879478 -306.161560163885 -547.762351484130
1697 133.343860035308 49.9809899620974 30.8687161159207
1698 dyn_ssbond_ene -6.26042659661812
1699 -565.839233046702 347.651909880082 299.871278517181
1700 289.989789169186 -184.748115340422 -1679.57162329165
1701 266.561680657595 -307.707630938758 -550.528874926621
1702 134.019372833471 50.2347874149277 31.0248162073864
1703 dyn_ssbond_ene -6.26042659661812
1704 -568.684592445247 349.398612937851 301.378118116930
1705 291.447497103361 -185.675733799244 -1688.01269018420
1706 267.902587373864 -309.253702187085 -553.295398925001
1707 134.694884564526 50.4885843902922 31.1809157269331
1708 dyn_ssbond_ene -6.26042659661812
1709 -571.529952032744 351.145315972259 302.884957872082
1710 292.905204975976 -186.603352198827 -1696.45375698249
1711 269.243495813667 -310.799772725556 -556.061921791665
1712 135.370398275175 50.7423823435650 31.3370163764115
1713 dyn_ssbond_ene -6.26042659661812
1714 -574.375311240517 352.892019052725 304.391797310366
1715 294.362912974044 -187.530970713032 -1704.89482397990
1716 270.584403709693 -312.345843102951 -558.828445335307
1717 136.045910935192 50.9961799258270 31.4931163685117
1718 dyn_ssbond_ene -6.26042659661812
1719 -577.220670525823 354.638722186733 305.898636795392
1720 295.820621072977 -188.458589014071 -1713.33589084010
1721 271.925311327159 -313.891914152481 -561.594968700779
1722 136.721423281898 51.2499767751316 31.6492165225985
1723 dyn_ssbond_ene -6.26042659661812
1724 -580.066030035782 356.385425167602 307.405476503806
1725 297.278328844736 -189.386207626806 -1721.77695777560
1726 273.266218797071 -315.437985062201 -564.361492213413
1727 137.396936057399 51.5037744179665 31.8053165422880
1728 dyn_ssbond_ene -6.26042659661812
1729 -582.911389229681 358.132128134290 308.912316284633
1730 298.736036834129 -190.313826094648 -1730.21802464501
1731 274.607127008368 -316.984055646650 -567.128015574415
1732 138.072449083831 51.7575718209349 31.9614166382088
1733 dyn_ssbond_ene -6.26042659661812
1734 16-1.22808E+00-3.30471E-01 3.36544E-01 2.17272E+00 7.06493E-01-4.08773E-02
1735 -1.22801E+00-3.30442E-01 3.36524E-01 2.17265E+00 7.06462E-01-4.08526E-02
1736 1.00006E+00 1.00009E+00 1.00006E+00 1.00003E+00 1.00004E+00 1.00060E+00
1738 -585.756748831050 359.878831282480 310.419155697241
1739 300.193744715427 -191.241444540579 -1738.65909157130
1740 275.948034609694 -318.530126491698 -569.894539091329
1741 138.747961904853 52.0113694398588 32.1175167162584
1742 dyn_ssbond_ene -6.26042659661812
1743 -588.602108226131 361.625534341765 311.925995292490
1744 301.651452655535 -192.169062990780 -1747.10015847141
1745 277.288942391548 -320.076197262256 -572.661062518599
1746 139.423474698544 52.2651668873086 32.2736168177952
1747 dyn_ssbond_ene -6.26042659661812
1748 -591.447467626319 363.372237397357 313.432834890678
1749 303.109160586118 -193.096681454353 -1755.54122536700
1750 278.629850091332 -321.622268044557 -575.427585974593
1751 140.098987421323 52.5189643383942 32.4297168848779
1752 dyn_ssbond_ene -6.26042659661812
1753 -594.292827020560 365.118940456014 314.939674485857
1754 304.566868524616 -194.024299910244 -1763.98229226559
1755 279.970757828512 -323.168338840190 -578.194109417493
1756 140.774500168231 52.7727617617811 32.5858169709784
1757 dyn_ssbond_ene -6.26042659661812
1758 -597.138186421587 366.865643512233 316.446514084116
1759 306.024576456808 -194.951918368128 -1772.42335916270
1760 281.311665529100 -324.714409634378 -580.960632868198
1761 141.450012893924 53.0265591999669 32.7419170431564
1762 dyn_ssbond_ene -6.26042659661812
1763 -599.983545820133 368.612346569148 317.953353680550
1764 307.482284391034 -195.879536825815 -1780.86442606139
1765 282.652573268715 -326.260480418132 -583.727156316565
1766 142.125525653821 53.2803566449692 32.8980171216474
1767 dyn_ssbond_ene -6.26042659661812
1768 -602.828905216856 370.359049627110 319.460193277553
1769 308.939992327499 -196.807155281902 -1789.30549295839
1770 283.993480888886 -327.806551238910 -586.493679794592
1771 142.801038288545 53.5341540468289 33.0541171686458
1772 dyn_ssbond_ene -6.26042659661812
1773 -605.674264609420 372.105752689034 320.967032872313
1774 310.397700277162 -197.734773721536 -1797.74655986618
1775 285.334388692107 -329.352622005543 -589.260203210891
1776 143.476551092212 53.7879514829286 33.2102172799199
1777 dyn_ssbond_ene -6.26042659661812
1778 -608.519624012125 373.852455741987 322.473872470990
1779 311.855408198189 -198.662392195676 -1806.18762675409
1780 286.675296480019 -330.898692791270 -592.026726650568
1781 144.152063914510 54.0417489458631 33.3663173645527
1782 dyn_ssbond_ene -6.26042659661812
1783 -611.364983415288 375.599158791464 323.980712077089
1784 313.313116124352 -199.590010670820 -1814.62869364891
1785 288.016204153788 -332.444763570477 -594.793250116790
1786 144.827576611678 54.2955464064676 33.5224174218066
1787 dyn_ssbond_ene -6.26042659661812
1788 -614.210342807394 377.345861856863 325.487551664428
1789 314.770824068880 -200.517629109449 -1823.06976054979
1790 289.357111835557 -333.990834374142 -597.559773577466
1791 145.503089304882 54.5493438143850 33.6785174895381
1792 dyn_ssbond_ene -6.26042659661812
1793 -617.055702206992 379.092564911373 326.994391270880
1794 316.228532001764 -201.445247555969 -1831.51082739920
1795 290.698019562887 -335.536905164365 -600.326297009428
1796 146.178602042119 54.8031412401271 33.8346175810203
1797 dyn_ssbond_ene -6.26042659661812
1798 17 3.07949E-02-1.83191E-01 6.10671E-01-8.89821E-01 1.20160E+00-1.16578E+00
1799 3.07966E-02-1.83176E-01 6.10629E-01-8.89761E-01 1.20153E+00-1.16571E+00
1800 9.99947E-01 1.00008E+00 1.00007E+00 1.00007E+00 1.00006E+00 1.00006E+00
1802 -619.901061602663 380.839267971740 328.501230857865
1803 317.686239939572 -202.372866023223 -1839.95189434549
1804 292.038927292154 -337.082975947898 -603.092820459214
1805 146.854114796311 55.0569386920223 33.9907176596732
1806 dyn_ssbond_ene -6.26042659661812
1807 -622.746421000297 382.585971029178 330.008070454584
1808 319.143947874917 -203.300484480110 -1848.39296124334
1809 293.379835010072 -338.629046737718 -605.859343908180
1810 147.529627531647 55.3107361278996 34.1468177366487
1811 dyn_ssbond_ene -6.26042659661812
1812 -625.591780397932 384.332674086617 331.514910051302
1813 320.601655810262 -204.228102936997 -1856.83402814119
1814 294.720742727991 -340.175117527538 -608.625867357146
1815 148.205140266983 55.5645335637770 34.3029178136243
1816 dyn_ssbond_ene -6.26042659661812
1817 -628.437139795566 386.079377144055 333.021749648021
1818 322.059363745607 -205.155721393884 -1865.27509503904
1819 296.061650445910 -341.721188317357 -611.392390806112
1820 148.880653002318 55.8183309996543 34.4590178905998
1821 dyn_ssbond_ene -6.26042659661812
1822 -631.282499193201 387.826080201493 334.528589244740
1823 323.517071680953 -206.083339850771 -1873.71616193689
1824 297.402558163829 -343.267259107177 -614.158914255078
1825 149.556165737654 56.0721284355316 34.6151179675753
1826 dyn_ssbond_ene -6.26042659661812
1827 -634.127858590835 389.572783258932 336.035428841458
1828 324.974779616298 -207.010958307658 -1882.15722883473
1829 298.743465881748 -344.813329896997 -616.925437704045
1830 150.231678472989 56.3259258714090 34.7712180445509
1831 dyn_ssbond_ene -6.26042659661812
1832 -636.973217988470 391.319486316370 337.542268438177
1833 326.432487551643 -207.938576764546 -1890.59829573258
1834 300.084373532228 -346.359400708457 -619.691961172720
1835 150.907191140886 56.5797232856464 34.9273181018168
1836 dyn_ssbond_ene -6.26042659661812
1837 -639.818577383550 393.066189375655 339.049108033426
1838 327.890195491751 -208.866195214746 -1899.03936263270
1839 301.425281314081 -347.905471479015 -622.458484599990
1840 151.582703934578 56.8335207330962 35.0834182033535
1841 dyn_ssbond_ene -6.26042659661812
1842 -642.663936783738 394.812892431247 340.555947631614
1843 329.347903422334 -209.793813678320 -1907.48042952828
1844 302.766189013865 -349.451542261315 -625.225008055984
1845 152.258216657357 57.0873181841818 35.2395182704362
1846 dyn_ssbond_ene -6.26042659661812
1847 -645.509296177980 396.559595489904 342.062787226793
1848 330.805611360832 -210.721432134211 -1915.92149642687
1849 304.107096751046 -350.997613056948 -627.991531498884
1850 152.933729404265 57.3411156075687 35.3956183565368
1851 dyn_ssbond_ene -6.26042659661812
1852 -648.354655579007 398.306298546123 343.569626825052
1853 332.263319293024 -211.649050592094 -1924.36256332398
1854 305.448004451633 -352.543683851137 -630.758054949589
1855 153.609242129958 57.5949130457545 35.5517184287147
1856 dyn_ssbond_ene -6.26042659661812
1857 -651.200014977553 400.053001603038 345.076466421486
1858 333.721027227250 -212.576669049782 -1932.80363022268
1859 306.788912191249 -354.089754634890 -633.524578397956
1860 154.284754889855 57.8487104907568 35.7078185072057
1861 dyn_ssbond_ene -6.26042659661812
1862 18 0.00000E+00 0.00000E+00 0.00000E+00 3.07949E-02-1.83191E-01 6.10671E-01
1863 0.00000E+00 0.00000E+00 0.00000E+00 3.07966E-02-1.83176E-01 6.10629E-01
1864 NaN NaN NaN 9.99947E-01 1.00008E+00 1.00007E+00
1866 Processor 0 is finishing work.
1867 Total time 3.515625000000000E-002 sec