[gmx-users] Re: the output of do_dssp
Hsin-Lin Chiang
jiangsl at phys.sinica.edu.tw
Wed May 26 16:25:07 CEST 2010
Hi, Justin:
I post my coordinate with protein translated by trjconv
By this gro file, I get 0 structure and 13 coils.
regards,
Hsin-Lin
Generated by trjconv : Protein in water t= 0.00000
144
1LEU N 1 2.499 1.707 2.735 -0.1664 0.1749 0.5034
1LEU H1 2 2.496 1.753 2.824 -0.0517 -2.4571 1.9862
1LEU H2 3 2.456 1.619 2.755 0.1871 0.0557 0.7811
1LEU H3 4 2.591 1.691 2.698 -0.0836 0.9027 0.3938
1LEU CA 5 2.419 1.772 2.633 -0.3054 -0.5208 0.2431
1LEU CB 6 2.277 1.809 2.687 0.1445 -0.1872 -0.2452
1LEU CG 7 2.202 1.686 2.731 -0.2024 0.3028 0.1044
1LEU CD1 8 2.063 1.737 2.778 0.2195 0.2407 0.1571
1LEU CD2 9 2.197 1.583 2.615 0.2120 -0.5339 0.1770
1LEU C 10 2.479 1.897 2.572 0.1063 -0.1920 0.0451
1LEU O 11 2.483 2.008 2.627 0.2017 -0.4490 0.0233
2TYR N 12 2.493 1.882 2.437 -0.1877 -0.3169 -0.5678
2TYR H 13 2.446 1.812 2.384 0.6045 -1.4218 0.1228
2TYR CA 14 2.568 1.987 2.363 -0.2499 0.5688 -0.4543
2TYR CB 15 2.589 1.933 2.224 0.6646 -0.2988 -0.3037
2TYR CG 16 2.641 2.031 2.122 0.0017 0.2452 -0.1870
2TYR CD1 17 2.772 2.065 2.121 -0.4594 -0.2211 -0.0739
2TYR HD1 18 2.841 2.029 2.196 -0.1936 2.1660 0.9115
2TYR CD2 19 2.561 2.096 2.031 0.6321 -0.0604 0.5143
2TYR HD2 20 2.454 2.077 2.025 0.6551 0.1338 -0.9454
2TYR CE1 21 2.827 2.158 2.032 -0.1241 0.2352 -0.6043
2TYR HE1 22 2.935 2.169 2.027 -0.0121 -0.2184 0.4867
2TYR CE2 23 2.607 2.183 1.935 -0.7318 -0.3641 0.2984
2TYR HE2 24 2.537 2.240 1.874 2.4629 1.6445 -1.8271
2TYR CZ 25 2.744 2.223 1.938 -0.9702 -0.5296 0.3816
2TYR OH 26 2.796 2.320 1.854 0.1652 0.2056 -0.1630
2TYR HH 27 2.714 2.370 1.829 -0.0067 -0.1509 -0.3161
2TYR C 28 2.492 2.121 2.359 -0.9847 -0.4718 -0.5034
2TYR O 29 2.369 2.129 2.344 0.1513 0.3775 -0.1130
3GLN N 30 2.564 2.228 2.385 -0.2495 0.1552 0.8649
3GLN H 31 2.647 2.221 2.441 -0.1774 -3.6419 0.5524
3GLN CA 32 2.519 2.362 2.357 0.6342 0.0752 -0.4227
3GLN CB 33 2.615 2.451 2.432 0.3037 -0.2198 0.6973
3GLN CG 34 2.569 2.596 2.453 -0.2200 0.0688 -0.5109
3GLN CD 35 2.556 2.690 2.327 0.9953 0.3411 -0.2090
3GLN OE1 36 2.640 2.694 2.240 -0.9468 -0.2495 -0.6126
3GLN NE2 37 2.449 2.761 2.321 -0.4839 0.0971 -0.2517
3GLN HE21 38 2.384 2.757 2.397 -0.8822 0.9806 -0.5342
3GLN HE22 39 2.443 2.818 2.239 1.3155 1.4839 0.4945
3GLN C 40 2.501 2.401 2.207 0.2212 -0.2300 0.2782
3GLN O 41 2.596 2.416 2.125 -0.3813 -0.0351 0.0925
4LEU N 42 2.377 2.427 2.177 -0.1825 0.0192 -0.2668
4LEU H 43 2.302 2.432 2.243 1.4715 -0.4825 1.7638
4LEU CA 44 2.342 2.451 2.033 0.2037 0.0368 -0.1113
4LEU CB 45 2.230 2.360 1.985 -0.4049 -0.4174 -0.1918
4LEU CG 46 2.193 2.374 1.838 0.7678 -0.3161 0.4261
4LEU CD1 47 2.243 2.255 1.755 0.7379 0.9397 0.6576
4LEU CD2 48 2.041 2.401 1.828 -0.2357 0.6221 -0.0518
4LEU C 49 2.300 2.600 2.014 0.1156 -0.7579 0.2678
4LEU O 50 2.183 2.641 2.032 0.0777 -0.1884 0.5428
5GLU N 51 2.402 2.676 1.977 0.1065 0.0801 -0.1886
5GLU H 52 2.499 2.669 2.001 -0.3871 0.9888 2.3980
5GLU CA 53 2.367 2.813 1.924 -0.4424 0.3677 0.0128
5GLU CB 54 2.465 2.914 1.989 -0.0708 -0.1784 0.3292
5GLU CG 55 2.431 3.059 2.017 0.0676 0.0058 -0.4907
5GLU CD 56 2.423 3.160 1.897 -0.1295 0.3354 0.1946
5GLU OE1 57 2.530 3.183 1.835 0.3233 -0.4874 0.7816
5GLU OE2 58 2.313 3.196 1.854 0.6508 -0.0618 0.6984
5GLU C 59 2.391 2.807 1.773 0.6638 -0.1591 -0.6210
5GLU O 60 2.500 2.836 1.726 -0.0179 -0.4997 -0.0116
6ASN N 61 2.278 2.810 1.704 -0.1838 -0.0571 0.1524
6ASN H 62 2.193 2.843 1.747 -1.7146 -1.5150 -1.5696
6ASN CA 63 2.278 2.779 1.562 -0.0805 -0.8216 0.6185
6ASN CB 64 2.200 2.652 1.531 -0.5886 -0.3894 -0.0808
6ASN CG 65 2.285 2.528 1.538 -0.1917 0.0598 0.1828
6ASN OD1 66 2.367 2.510 1.624 -0.1949 0.0958 0.2131
6ASN ND2 67 2.262 2.432 1.453 -0.0713 0.3669 0.1154
6ASN HD21 68 2.176 2.451 1.407 -1.5107 -0.4210 2.3205
6ASN HD22 69 2.323 2.356 1.434 -0.8178 -0.7718 1.9579
6ASN C 70 2.223 2.893 1.484 -0.0883 0.1244 -0.1837
6ASN O1 71 2.111 2.941 1.505 -0.2557 -0.4837 -0.1041
6ASN O2 72 2.313 2.953 1.419 -0.5561 0.0660 0.4455
7LEU N 73 1.111 2.804 2.186 0.3062 -0.5955 -0.0550
7LEU H1 74 1.174 2.856 2.129 0.2303 -0.3221 0.1077
7LEU H2 75 1.019 2.834 2.164 0.0461 -1.9085 -0.8807
7LEU H3 76 1.126 2.815 2.284 0.4122 -2.4532 0.1866
7LEU CA 77 1.119 2.659 2.168 0.4439 0.3219 0.1920
7LEU CB 78 1.065 2.580 2.290 0.1893 0.7407 0.4674
7LEU CG 79 1.085 2.429 2.286 -0.3605 0.1679 0.1372
7LEU CD1 80 1.237 2.384 2.277 0.3311 -0.4092 0.3485
7LEU CD2 81 1.017 2.370 2.407 -0.0510 0.3161 -0.2535
7LEU C 82 1.054 2.605 2.036 -0.5425 0.2570 -0.0982
7LEU O 83 0.932 2.605 2.009 0.5537 -0.1985 0.5728
8TYR N 84 1.145 2.540 1.969 -0.4316 0.1827 -0.1087
8TYR H 85 1.242 2.554 1.991 -0.7733 1.5318 0.6050
8TYR CA 86 1.130 2.452 1.849 -0.2270 -0.1076 -0.8653
8TYR CB 87 1.171 2.536 1.732 -0.3024 0.2551 0.3837
8TYR CG 88 1.164 2.479 1.587 0.1807 -0.6891 -0.4950
8TYR CD1 89 1.074 2.383 1.547 0.4151 -0.4168 0.3628
8TYR HD1 90 0.992 2.374 1.617 0.5971 0.1568 0.6583
8TYR CD2 91 1.277 2.493 1.505 -0.0975 -0.2077 -0.0153
8TYR HD2 92 1.361 2.557 1.531 -0.2867 -0.1036 0.3676
8TYR CE1 93 1.086 2.309 1.432 0.1265 0.0409 0.4196
8TYR HE1 94 1.027 2.218 1.421 -1.4249 1.1394 -0.9377
8TYR CE2 95 1.283 2.426 1.381 0.0193 0.3605 -0.7563
8TYR HE2 96 1.371 2.444 1.319 1.0230 1.0179 0.8015
8TYR CZ 97 1.188 2.333 1.343 0.3042 0.2754 0.1067
8TYR OH 98 1.192 2.280 1.219 0.1044 0.0574 0.4195
8TYR HH 99 1.116 2.216 1.208 1.8924 -2.0623 -0.4187
8TYR C 100 1.204 2.322 1.856 -0.1562 0.9065 0.6949
8TYR O 101 1.325 2.322 1.869 -0.4089 -0.5515 0.0368
9GLN N 102 1.127 2.211 1.859 -0.1041 -0.9648 -0.0726
9GLN H 103 1.028 2.216 1.866 -0.0213 -0.9055 1.7059
9GLN CA 104 1.190 2.079 1.876 0.2408 0.0804 0.0683
9GLN CB 105 1.124 2.016 1.997 0.0726 -0.3357 0.2763
9GLN CG 106 1.197 2.060 2.124 0.2194 0.1012 0.3405
9GLN CD 107 1.130 1.997 2.248 -0.4181 0.1293 -0.6010
9GLN OE1 108 1.023 2.036 2.292 -0.2051 -0.1900 0.1232
9GLN NE2 109 1.181 1.887 2.292 -0.3581 0.6878 0.3867
9GLN HE21 110 1.241 1.834 2.233 -1.1830 0.3448 -0.1534
9GLN HE22 111 1.143 1.840 2.372 1.6496 1.8603 2.1410
9GLN C 112 1.170 2.005 1.745 0.3840 -0.5229 0.3516
9GLN O 113 1.062 2.017 1.689 -0.7908 -0.0106 0.2891
10LEU N 114 1.285 1.964 1.689 -0.2339 0.2740 0.5923
10LEU H 115 1.369 1.993 1.735 -0.0502 1.9043 -0.6774
10LEU CA 116 1.305 1.904 1.557 0.5504 0.0009 -0.0746
10LEU CB 117 1.355 2.002 1.454 -0.5733 -0.0394 0.5322
10LEU CG 118 1.409 1.954 1.320 0.2018 -1.1430 0.6864
10LEU CD1 119 1.291 1.896 1.244 0.3218 -0.6662 -0.0855
10LEU CD2 120 1.484 2.066 1.245 -0.4351 -0.3578 0.1148
10LEU C 121 1.385 1.770 1.568 0.6352 -0.4683 0.3665
10LEU O 122 1.504 1.785 1.584 -0.7087 -0.4803 -0.6135
11GLU N 123 1.318 1.657 1.551 -0.7690 0.3531 -0.3536
11GLU H 124 1.227 1.661 1.509 -0.5836 0.1171 -0.7863
11GLU CA 125 1.384 1.528 1.573 0.2213 0.0654 -0.5702
11GLU CB 126 1.301 1.427 1.658 -0.3925 -0.1676 -0.0424
11GLU CG 127 1.305 1.477 1.799 -0.1339 -0.0701 -0.8319
11GLU CD 128 1.212 1.399 1.895 -0.2284 0.6451 -0.1694
11GLU OE1 129 1.093 1.425 1.899 -0.0761 0.2707 0.5798
11GLU OE2 130 1.261 1.304 1.963 0.1320 0.1556 0.1656
11GLU C 131 1.429 1.461 1.448 -0.6174 -0.7459 0.7565
11GLU O 132 1.351 1.393 1.378 0.0471 0.2366 0.3611
12ASN N 133 1.557 1.481 1.416 -0.1975 0.0440 0.6480
12ASN H 134 1.617 1.512 1.490 1.1138 1.0357 -0.7510
12ASN CA 135 1.619 1.413 1.302 0.2119 0.3743 -0.0748
12ASN CB 136 1.659 1.527 1.202 0.0785 -0.0388 -0.5075
12ASN CG 137 1.609 1.494 1.061 -0.5358 0.5714 -0.1604
12ASN OD1 138 1.493 1.518 1.038 0.3125 -0.1729 0.0001
12ASN ND2 139 1.687 1.435 0.971 -0.4423 0.5272 -0.1120
12ASN HD21 140 1.777 1.401 0.995 -0.4365 1.0512 0.6434
12ASN HD22 141 1.652 1.412 0.880 0.6790 -1.4313 -0.1016
12ASN C 142 1.732 1.324 1.357 -0.0019 -0.4376 0.2441
12ASN O1 143 1.798 1.364 1.456 -0.5732 0.5215 0.5206
12ASN O2 144 1.758 1.218 1.296 0.3692 -0.2774 0.0431
4.16562 4.16562 4.16562
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