2 SEED=-3059743 MD pdbref refstr rescale_mode=2 CONSTR_DIST out1file
3 nstep=1000000 ntwe=1000 ntwx=1000 lang=0 tbf t_bath=300 tau_bath=1.0 dt=0.10 &
4 reset_moment=1000 reset_vel=0 damax=4.0 restart
5 WLONG=1.70905 WSCP=2.18310 WELEC=1.06684 WBOND=1.00000 WANG=1.17536 &
6 WSCLOC=0.22070 WTOR=2.65798 WTORD=2.00646 WCORRH=0.23541 WCORR5=0.00000 &
7 WCORR6=0.00000 WEL_LOC=0.42789 WTURN3=1.68126 WTURN4=0.75080 WTURN6=0.00000 &
8 WVDWPP=0.27044 WHPB=1.00000 WSCP14=0.00000 &
9 CUTOFF=7.00000 WCORR4=0.00000
12 D GLN VAL VAL HIS THR GLU THR THR GLU VAL VAL LEU THR ALA ASP PRO VAL THR GLY
13 PHE GLY ILE GLN LEU GLN GLY SER VAL PHE ALA THR GLU THR LEU SER SER PRO PRO LEU
14 ILE SER TYR ILE GLU ALA ASP SER PRO ALA GLU ARG CYS GLY VAL LEU GLN ILE GLY ASP
15 ARG VAL MET ALA ILE ASN GLY ILE PRO THR GLU ASP SER THR PHE GLU GLU ALA ASN GLN
16 LEU LEU ARG ASP SER SER ILE THR SER LYS VAL THR LEU GLU ILE GLU PHE ASP VAL ALA
17 GLU SER VAL ILE PRO SER SER GLY THR PHE HIS VAL LYS LEU PRO LYS LYS HIS SER VAL
18 GLU LEU GLY ILE THR ILE SER SER PRO SER SER ARG LYS PRO GLY ASP PRO LEU VAL ILE
19 SER ASP ILE LYS LYS GLY SER VAL ALA HIS ARG THR GLY THR LEU GLU LEU GLY ASP LYS
20 LEU LEU ALA ILE ASP ASN ILE ARG LEU ASP SER CYS SER MET GLU ASP ALA VAL GLN ILE
21 LEU GLN GLN CYS GLU ASP LEU VAL LYS LEU LYS ILE ARG LYS ASP GLU ASP D
24 NFRAG=2 IFRAG=2 97 108 196 WFRAG=100.0 100.0
25 129.6568 129.6444 137.5520 117.1093 107.9672 136.5787 131.9364 144.3145
26 135.0413 132.2254 120.0753 120.0160 132.2990 123.1288 127.2544 90.3264
27 106.9596 106.3108 109.0170 119.2998 93.5536 128.3747 117.2717 125.7130
28 128.6132 107.4968 112.6660 98.1677 86.8253 103.3136 131.9482 110.6047
29 121.3771 117.5469 85.9758 112.6706 100.3413 113.8285 130.6594 114.7789
30 97.9158 139.8450 128.9534 134.2247 110.9194 97.5839 131.6059 85.3261
31 96.0943 90.4082 92.1683 90.9834 106.3645 121.2547 125.9033 135.4849
32 102.3437 106.8781 103.4945 92.3523 111.6892 99.4625 138.3845 120.8086
33 88.9609 95.7938 116.0989 126.3281 114.7619 89.1929 94.7054 145.9347
34 119.0319 92.1492 91.7804 89.8203 89.3956 88.9972 90.1609 92.3798
35 96.4915 83.4545 95.4264 94.9776 100.7735 92.7410 92.5139 86.1550
36 139.8896 131.7567 123.3791 140.3845 127.2510 137.8179 129.0482 145.1932
37 125.6500 110.7895 140.5229 89.9544 121.0412 126.6231 118.6139 132.8890
38 108.1886 114.2358 93.8845 122.3475 118.8504 121.7687 113.9979 106.4292
39 123.4002 105.1699 125.6739 139.3021 102.4976 114.8125 130.6238 105.0768
40 103.2466 94.9321 114.6059 122.2043 131.6620 139.8919 128.1820 97.4708
41 137.1324 95.2686 103.7363 139.6143 109.6138 102.1524 99.4105 122.1518
42 116.9303 132.6288 122.1162 103.0316 143.1600 127.5839 122.8425 125.5460
43 92.6847 119.7737 89.2970 98.8485 91.1638 90.7692 86.5696 94.5722
44 108.3835 95.6775 121.5901 109.6229 99.5422 135.8250 137.3578 137.3275
45 108.5785 134.6590 119.9430 93.0908 107.3783 127.2656 128.7506 83.7107
46 84.6057 89.3574 116.0918 125.9349 88.0840 87.3487 91.5235 86.8836
47 89.1719 95.4253 91.2313 90.4834 97.6238 86.7694 90.5966 92.1294
48 107.8348 127.5196 118.3721 110.7138 113.3371 106.5129 126.4843 123.7225
49 128.4857 119.6119 121.4956 121.3561
50 -179.9168 171.7072 -145.5322 -142.1808 169.8758 -137.8939 171.0548 -100.2872
51 -156.0855 -148.4444 -175.0790 -173.2179 -115.9152 -145.3110 -125.8262 49.8186
52 -15.7338 -139.0213 8.6274 -158.5687 118.0544 -158.4552 -164.2185 -154.2207
53 -122.9190 -42.1105 -163.6631 55.8843 -170.3987 107.1784 -15.2057 -15.8474
54 -110.5748 173.9703 44.5403 147.2429 39.0423 149.0626 -123.1444 178.4750
55 4.5701 -153.1366 -106.9541 -110.4647 14.7738 122.7056 -120.2769 86.1932
56 22.6011 53.0070 92.5991 -93.8358 18.0576 143.9795 172.0402 -80.8939
57 31.1424 -169.8653 -148.8500 -172.1048 179.1865 16.6086 -156.1241 -23.3496
58 -48.2160 120.4908 -128.2524 -174.5265 50.9983 59.5133 21.9386 -43.0438
59 -136.4229 67.3014 54.1492 51.4990 53.7745 53.8301 56.8688 44.3038
60 49.4439 35.7849 108.2580 71.5772 105.3069 27.6198 -116.1053 73.5884
61 -167.4040 -156.2748 165.2579 -127.9725 -174.7981 -142.0338 180.0000 180.0000
62 180.0000 180.0000 180.0000 180.0000 180.0000 180.0000 180.0000 180.0000
63 180.0000 180.0000 180.0000 -168.3118 -153.1605 177.7273 -170.4187 -176.8355
64 -116.2262 -155.6064 -163.3768 -84.4008 -36.2569 146.1407 -79.8760 162.3609
65 -148.3794 150.3253 -162.2453 -159.2458 175.5511 -139.4580 -154.5819 -33.1573
66 -138.3724 90.3969 60.0075 -96.2879 32.4286 -169.7993 -148.2546 -108.1644
67 -157.4247 -132.5732 177.6152 -19.0471 -148.4668 -138.8378 -112.7189 35.4312
68 96.1535 -112.2717 82.2656 17.5596 75.2800 63.4937 -142.2488 89.4748
69 95.9685 -178.1717 -111.7963 40.4808 108.4127 -127.3499 -148.6317 178.5747
70 24.3483 -161.6886 -48.9820 -24.3109 78.4995 -135.5845 -142.2325 105.9058
71 59.9506 -121.5172 121.7481 -162.6910 58.1435 58.1262 51.8749 55.1078
72 45.5752 40.4146 49.0183 39.5382 54.4849 73.6864 159.7904 43.8483
73 0.1944 -160.8756 -152.1350 -162.5128 -165.9226 -176.6031 -120.4527 -163.5416
74 145.4067 -155.7652 -179.9040
75 112.4623 153.4110 164.8113 158.4867 154.9746 175.2266 154.0851 125.1753
76 106.6997 165.4702 151.9097 166.1628 160.0230 155.9927 166.4471 95.0328
77 139.1387 129.5820 0.0000 147.5129 0.0000 162.3600 160.5348 168.2691
78 166.5928 0.0000 125.8385 135.9489 74.2121 137.9308 138.6123 117.5885
79 98.8119 119.9746 136.5663 151.5363 95.4262 111.2897 133.5470 166.6960
80 154.6827 137.8567 156.8415 153.7087 158.4983 155.7448 136.7002 103.3181
81 126.7098 141.0540 110.3003 105.5012 0.0000 144.3957 163.8077 162.8153
82 170.7997 0.0000 161.3921 175.4280 148.7505 142.5053 155.1538 164.4860
83 149.7013 0.0000 164.8349 108.9304 108.2392 145.8150 174.3837 142.5247
84 163.8778 90.8744 143.4810 108.3535 128.1284 154.0905 146.6153 135.4621
85 154.4613 129.5191 154.8788 168.1694 130.5663 127.8731 126.9133 136.9898
86 162.8345 168.6657 163.6825 128.7115 164.9224 141.2683 164.6211 97.8811
87 170.8247 154.4959 112.9777 101.5150 152.0950 167.7061 144.8078 102.3091
88 150.4586 128.1821 0.0000 167.5162 150.6497 152.2697 166.7933 160.2559
89 171.5551 116.5623 153.5441 85.6284 138.1186 142.9868 166.0467 151.8382
90 154.3778 0.0000 165.5064 172.4258 161.1830 127.0711 137.2784 86.4681
91 161.1591 154.1979 114.7400 112.2634 116.9247 0.0000 174.7855 122.2390
92 148.4539 172.5333 160.7906 144.9131 166.3909 152.7027 130.3596 175.6140
93 0.0000 149.5424 125.9934 122.6553 150.2449 133.0276 121.2744 0.0000
94 115.0869 160.7152 170.1010 162.4646 0.0000 172.2549 160.6749 164.9626
95 108.7018 157.9593 166.1484 119.8148 159.5732 173.0236 154.9556 147.2046
96 160.3060 133.6982 135.5979 156.7815 110.8792 173.1952 156.5483 127.5620
97 142.3728 126.1087 132.5366 112.4002 138.8484 121.9898 127.0478 126.8042
98 137.6410 151.9819 148.7937 172.9467 168.1850 173.0840 164.4467 152.6852
99 150.7814 158.8961 153.5685 69.0621
100 67.7618 -115.4814 -78.9283 29.2559 -112.3642 -29.1582 -103.2188 -67.3628
101 -95.7575 -124.3602 -59.3461 156.8791 -100.5177 -77.8194 31.3251 -111.2296
102 -84.9672 -83.6809 0.0000 174.3830 0.0000 -98.7421 168.8138 22.9994
103 -30.4194 0.0000 -81.0948 -73.9091 -81.5599 -106.7293 -93.6728 -105.5910
104 -95.3200 -109.2752 -89.2763 -146.0631 -109.0631 -120.4012 -100.2791 -86.5016
105 -84.4441 -20.8582 -104.6252 -33.1762 -84.9292 -85.4549 -100.3862 -123.1997
106 -72.0422 -116.3780 -155.2664 -70.1072 0.0000 -91.8587 92.2570 124.5443
107 -171.8775 0.0000 10.1254 119.6267 -101.9329 -31.6572 -88.7886 -143.5560
108 -136.8069 0.0000 -98.4976 -112.5622 -94.1823 -104.9736 -5.7661 -98.4019
109 -69.8989 -58.6839 -89.0063 -65.5840 -74.6656 -107.2631 -117.5635 -108.8940
110 -80.7777 -106.6184 -167.0808 -108.6342 -128.2031 -92.1135 -91.2378 -87.1230
111 -58.3380 -106.5822 -125.3389 -101.1671 -138.7472 -94.5148 -20.5569 -99.2518
112 151.2667 -120.9336 -84.5114 -100.1333 -74.7818 -115.2542 -73.0317 -107.6290
113 -87.6782 -128.2519 0.0000 -138.1861 25.7759 171.9670 -133.8098 -150.8235
114 148.6959 -130.5517 11.9306 -87.4455 -117.9366 -148.2493 -51.6621 -44.0075
115 -82.2048 0.0000 -107.6988 -80.0741 -94.4689 -94.7334 -78.4347 -101.0373
116 -140.7658 -145.0991 -70.7688 -81.5000 -128.3629 0.0000 45.0328 -129.1703
117 2.9156 -87.0041 -98.3022 -110.6639 -39.5801 -135.5094 -10.4558 53.0467
118 0.0000 -106.9368 -93.5949 -69.8327 -17.1980 -169.2666 -65.4010 0.0000
119 -96.6709 -157.7382 -146.8708 -158.3059 0.0000 -129.6809 172.3296 -125.4745
120 -64.3502 -88.7982 -141.7886 -56.1859 -93.6087 54.6076 176.5793 -144.2890
121 -86.3836 -108.4922 -139.5724 -149.3283 -56.5306 -78.1887 -68.2135 -75.5523
122 -81.9324 -139.7062 -96.2820 -62.2432 -95.3887 -37.1139 -88.9931 -112.8599
123 -126.9640 -56.5930 -57.8775 20.6199 163.7276 74.5060 -120.9853 97.7119
124 19.4482 175.9226 -113.0756 -60.7580