USER MOD reduce.3.24.130724 H: found=0, std=0, add=202, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 203 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD Set 1.1: A 21 SER OG : rot 146:sc= 0.978 USER MOD Set 1.2: A 23 LYS NZ :NH3+ -147:sc= 1.09 (180deg=-0.329) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.181 (180deg=-0.181) USER MOD Single : A 7 SER OG : rot 25:sc= 0.513 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot -51:sc= 0.589 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -117:sc= 2.28 (180deg=0.192) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -1.51 X(o=-1.5,f=-1.4) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 6.886 8.838 -0.641 1.00 0.00 N ATOM 2 CA GLY A 1 5.971 9.909 -1.008 1.00 0.00 C ATOM 3 C GLY A 1 5.308 9.723 -2.370 1.00 0.00 C ATOM 4 O GLY A 1 4.791 10.684 -2.938 1.00 0.00 O ATOM 0 H2 GLY A 1 7.295 9.036 0.294 1.00 0.00 H new ATOM 0 HA2 GLY A 1 5.195 9.987 -0.246 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.515 10.854 -1.007 1.00 0.00 H new ATOM 8 N ILE A 2 5.297 8.497 -2.886 1.00 0.00 N ATOM 9 CA ILE A 2 4.674 8.204 -4.176 1.00 0.00 C ATOM 10 C ILE A 2 3.998 6.841 -4.111 1.00 0.00 C ATOM 11 O ILE A 2 4.375 6.003 -3.304 1.00 0.00 O ATOM 12 CB ILE A 2 5.685 8.224 -5.356 1.00 0.00 C ATOM 13 CG1 ILE A 2 6.862 7.280 -5.090 1.00 0.00 C ATOM 14 CG2 ILE A 2 6.179 9.639 -5.623 1.00 0.00 C ATOM 15 CD1 ILE A 2 7.840 7.182 -6.242 1.00 0.00 C ATOM 0 H ILE A 2 5.714 7.686 -2.429 1.00 0.00 H new ATOM 0 HA ILE A 2 3.944 8.991 -4.367 1.00 0.00 H new ATOM 0 HB ILE A 2 5.165 7.871 -6.247 1.00 0.00 H new ATOM 0 HG12 ILE A 2 7.394 7.620 -4.202 1.00 0.00 H new ATOM 0 HG13 ILE A 2 6.475 6.285 -4.869 1.00 0.00 H new ATOM 0 HG21 ILE A 2 6.885 9.627 -6.453 1.00 0.00 H new ATOM 0 HG22 ILE A 2 5.333 10.278 -5.876 1.00 0.00 H new ATOM 0 HG23 ILE A 2 6.673 10.026 -4.732 1.00 0.00 H new ATOM 0 HD11 ILE A 2 8.645 6.496 -5.979 1.00 0.00 H new ATOM 0 HD12 ILE A 2 7.323 6.812 -7.128 1.00 0.00 H new ATOM 0 HD13 ILE A 2 8.257 8.167 -6.450 1.00 0.00 H new ATOM 27 N PRO A 3 2.974 6.595 -4.928 1.00 0.00 N ATOM 28 CA PRO A 3 2.263 5.316 -4.909 1.00 0.00 C ATOM 29 C PRO A 3 3.148 4.148 -5.335 1.00 0.00 C ATOM 30 O PRO A 3 4.015 4.296 -6.195 1.00 0.00 O ATOM 31 CB PRO A 3 1.118 5.516 -5.908 1.00 0.00 C ATOM 32 CG PRO A 3 1.557 6.644 -6.780 1.00 0.00 C ATOM 33 CD PRO A 3 2.411 7.531 -5.915 1.00 0.00 C ATOM 0 HA PRO A 3 1.924 5.062 -3.905 1.00 0.00 H new ATOM 0 HB2 PRO A 3 0.941 4.612 -6.491 1.00 0.00 H new ATOM 0 HB3 PRO A 3 0.185 5.753 -5.396 1.00 0.00 H new ATOM 0 HG2 PRO A 3 2.120 6.277 -7.638 1.00 0.00 H new ATOM 0 HG3 PRO A 3 0.699 7.191 -7.172 1.00 0.00 H new ATOM 0 HD2 PRO A 3 3.192 8.026 -6.492 1.00 0.00 H new ATOM 0 HD3 PRO A 3 1.823 8.315 -5.437 1.00 0.00 H new ATOM 41 N CYS A 4 2.922 2.990 -4.729 1.00 0.00 N ATOM 42 CA CYS A 4 3.707 1.802 -5.055 1.00 0.00 C ATOM 43 C CYS A 4 3.119 1.096 -6.273 1.00 0.00 C ATOM 44 O CYS A 4 3.835 0.768 -7.215 1.00 0.00 O ATOM 45 CB CYS A 4 3.746 0.828 -3.873 1.00 0.00 C ATOM 46 SG CYS A 4 4.584 1.471 -2.390 1.00 0.00 S ATOM 0 H CYS A 4 2.208 2.846 -4.015 1.00 0.00 H new ATOM 0 HA CYS A 4 4.724 2.125 -5.277 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.724 0.557 -3.608 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.247 -0.087 -4.189 1.00 0.00 H new ATOM 51 N GLY A 5 1.810 0.874 -6.257 1.00 0.00 N ATOM 52 CA GLY A 5 1.169 0.224 -7.379 1.00 0.00 C ATOM 53 C GLY A 5 -0.001 -0.624 -6.948 1.00 0.00 C ATOM 54 O GLY A 5 -1.076 -0.564 -7.539 1.00 0.00 O ATOM 0 H GLY A 5 1.187 1.131 -5.492 1.00 0.00 H new ATOM 0 HA2 GLY A 5 0.828 0.978 -8.088 1.00 0.00 H new ATOM 0 HA3 GLY A 5 1.896 -0.399 -7.900 1.00 0.00 H new ATOM 77 N SER A 7 -2.986 -2.025 -4.378 1.00 0.00 N ATOM 78 CA SER A 7 -3.996 -1.428 -3.529 1.00 0.00 C ATOM 79 C SER A 7 -3.902 -1.990 -2.120 1.00 0.00 C ATOM 80 O SER A 7 -3.110 -2.887 -1.842 1.00 0.00 O ATOM 81 CB SER A 7 -5.385 -1.692 -4.101 1.00 0.00 C ATOM 82 OG SER A 7 -5.352 -1.727 -5.517 1.00 0.00 O ATOM 0 HA SER A 7 -3.825 -0.352 -3.490 1.00 0.00 H new ATOM 0 HB2 SER A 7 -5.766 -2.639 -3.719 1.00 0.00 H new ATOM 0 HB3 SER A 7 -6.073 -0.915 -3.769 1.00 0.00 H new ATOM 0 HG SER A 7 -4.451 -1.969 -5.817 1.00 0.00 H new ATOM 88 N CYS A 8 -4.718 -1.447 -1.246 1.00 0.00 N ATOM 89 CA CYS A 8 -4.760 -1.862 0.145 1.00 0.00 C ATOM 90 C CYS A 8 -6.173 -1.625 0.680 1.00 0.00 C ATOM 91 O CYS A 8 -6.375 -1.073 1.765 1.00 0.00 O ATOM 92 CB CYS A 8 -3.700 -1.081 0.940 1.00 0.00 C ATOM 93 SG CYS A 8 -3.649 -1.428 2.731 1.00 0.00 S ATOM 0 H CYS A 8 -5.375 -0.702 -1.477 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.530 -2.923 0.247 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.719 -1.300 0.517 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.877 -0.015 0.799 1.00 0.00 H new ATOM 98 N VAL A 9 -7.157 -2.025 -0.123 1.00 0.00 N ATOM 99 CA VAL A 9 -8.561 -1.849 0.225 1.00 0.00 C ATOM 100 C VAL A 9 -8.976 -2.817 1.323 1.00 0.00 C ATOM 101 O VAL A 9 -9.119 -2.434 2.483 1.00 0.00 O ATOM 102 CB VAL A 9 -9.477 -2.033 -1.004 1.00 0.00 C ATOM 103 CG1 VAL A 9 -10.891 -1.562 -0.698 1.00 0.00 C ATOM 104 CG2 VAL A 9 -8.914 -1.294 -2.211 1.00 0.00 C ATOM 0 H VAL A 9 -7.003 -2.476 -1.025 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.675 -0.828 0.590 1.00 0.00 H new ATOM 0 HB VAL A 9 -9.516 -3.096 -1.242 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -11.519 -1.701 -1.578 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -11.296 -2.141 0.132 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -10.872 -0.506 -0.428 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -9.575 -1.437 -3.066 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -8.839 -0.231 -1.984 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -7.925 -1.685 -2.448 1.00 0.00 H new ATOM 114 N TRP A 10 -9.151 -4.069 0.954 1.00 0.00 N ATOM 115 CA TRP A 10 -9.528 -5.100 1.914 1.00 0.00 C ATOM 116 C TRP A 10 -8.287 -5.836 2.393 1.00 0.00 C ATOM 117 O TRP A 10 -8.060 -5.989 3.591 1.00 0.00 O ATOM 118 CB TRP A 10 -10.520 -6.093 1.298 1.00 0.00 C ATOM 119 CG TRP A 10 -11.909 -5.546 1.142 1.00 0.00 C ATOM 120 CD1 TRP A 10 -12.289 -4.454 0.416 1.00 0.00 C ATOM 121 CD2 TRP A 10 -13.103 -6.065 1.738 1.00 0.00 C ATOM 122 NE1 TRP A 10 -13.644 -4.266 0.522 1.00 0.00 N ATOM 123 CE2 TRP A 10 -14.167 -5.241 1.328 1.00 0.00 C ATOM 124 CE3 TRP A 10 -13.375 -7.149 2.579 1.00 0.00 C ATOM 125 CZ2 TRP A 10 -15.482 -5.468 1.730 1.00 0.00 C ATOM 126 CZ3 TRP A 10 -14.679 -7.371 2.977 1.00 0.00 C ATOM 127 CH2 TRP A 10 -15.718 -6.535 2.551 1.00 0.00 C ATOM 0 H TRP A 10 -9.039 -4.403 -0.003 1.00 0.00 H new ATOM 0 HA TRP A 10 -10.014 -4.617 2.761 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -10.150 -6.402 0.321 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -10.560 -6.986 1.921 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -11.621 -3.829 -0.158 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -14.176 -3.520 0.073 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -12.580 -7.800 2.911 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -16.286 -4.824 1.405 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -14.901 -8.204 3.628 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -16.727 -6.737 2.878 1.00 0.00 H new ATOM 138 N ILE A 11 -7.485 -6.276 1.437 1.00 0.00 N ATOM 139 CA ILE A 11 -6.254 -6.989 1.731 1.00 0.00 C ATOM 140 C ILE A 11 -5.160 -6.019 2.163 1.00 0.00 C ATOM 141 O ILE A 11 -5.103 -4.881 1.688 1.00 0.00 O ATOM 142 CB ILE A 11 -5.753 -7.826 0.523 1.00 0.00 C ATOM 143 CG1 ILE A 11 -5.305 -6.933 -0.653 1.00 0.00 C ATOM 144 CG2 ILE A 11 -6.830 -8.804 0.073 1.00 0.00 C ATOM 145 CD1 ILE A 11 -6.433 -6.245 -1.400 1.00 0.00 C ATOM 0 H ILE A 11 -7.668 -6.150 0.441 1.00 0.00 H new ATOM 0 HA ILE A 11 -6.479 -7.677 2.546 1.00 0.00 H new ATOM 0 HB ILE A 11 -4.879 -8.388 0.853 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -4.623 -6.172 -0.273 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -4.741 -7.543 -1.358 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -6.464 -9.384 -0.775 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -7.076 -9.477 0.894 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -7.722 -8.252 -0.223 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -6.019 -5.641 -2.207 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -7.105 -6.996 -1.816 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -6.986 -5.604 -0.714 1.00 0.00 H new ATOM 157 N PRO A 12 -4.284 -6.457 3.079 1.00 0.00 N ATOM 158 CA PRO A 12 -3.181 -5.636 3.581 1.00 0.00 C ATOM 159 C PRO A 12 -2.160 -5.336 2.487 1.00 0.00 C ATOM 160 O PRO A 12 -2.187 -5.940 1.413 1.00 0.00 O ATOM 161 CB PRO A 12 -2.546 -6.501 4.681 1.00 0.00 C ATOM 162 CG PRO A 12 -3.549 -7.565 4.977 1.00 0.00 C ATOM 163 CD PRO A 12 -4.301 -7.787 3.699 1.00 0.00 C ATOM 0 HA PRO A 12 -3.525 -4.666 3.941 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -1.603 -6.933 4.346 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -2.328 -5.909 5.570 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.060 -8.482 5.307 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -4.221 -7.256 5.777 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.817 -8.534 3.069 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -5.317 -8.135 3.883 1.00 0.00 H new ATOM 171 N CYS A 13 -1.254 -4.413 2.761 1.00 0.00 N ATOM 172 CA CYS A 13 -0.235 -4.044 1.789 1.00 0.00 C ATOM 173 C CYS A 13 0.962 -4.980 1.890 1.00 0.00 C ATOM 174 O CYS A 13 2.065 -4.581 2.264 1.00 0.00 O ATOM 175 CB CYS A 13 0.203 -2.591 1.998 1.00 0.00 C ATOM 176 SG CYS A 13 1.333 -1.969 0.712 1.00 0.00 S ATOM 0 H CYS A 13 -1.202 -3.906 3.645 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.662 -4.136 0.790 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.682 -1.956 2.028 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.691 -2.505 2.969 1.00 0.00 H new ATOM 181 N ILE A 14 0.723 -6.240 1.556 1.00 0.00 N ATOM 182 CA ILE A 14 1.758 -7.259 1.597 1.00 0.00 C ATOM 183 C ILE A 14 1.894 -7.922 0.233 1.00 0.00 C ATOM 184 O ILE A 14 2.795 -7.589 -0.539 1.00 0.00 O ATOM 185 CB ILE A 14 1.452 -8.337 2.670 1.00 0.00 C ATOM 186 CG1 ILE A 14 1.270 -7.697 4.054 1.00 0.00 C ATOM 187 CG2 ILE A 14 2.559 -9.386 2.714 1.00 0.00 C ATOM 188 CD1 ILE A 14 2.507 -6.995 4.577 1.00 0.00 C ATOM 0 H ILE A 14 -0.188 -6.582 1.251 1.00 0.00 H new ATOM 0 HA ILE A 14 2.695 -6.769 1.862 1.00 0.00 H new ATOM 0 HB ILE A 14 0.519 -8.829 2.393 1.00 0.00 H new ATOM 0 HG12 ILE A 14 0.451 -6.980 4.006 1.00 0.00 H new ATOM 0 HG13 ILE A 14 0.976 -8.470 4.764 1.00 0.00 H new ATOM 0 HG21 ILE A 14 2.324 -10.132 3.473 1.00 0.00 H new ATOM 0 HG22 ILE A 14 2.639 -9.871 1.741 1.00 0.00 H new ATOM 0 HG23 ILE A 14 3.506 -8.905 2.959 1.00 0.00 H new ATOM 0 HD11 ILE A 14 2.297 -6.570 5.558 1.00 0.00 H new ATOM 0 HD12 ILE A 14 3.324 -7.711 4.660 1.00 0.00 H new ATOM 0 HD13 ILE A 14 2.791 -6.198 3.890 1.00 0.00 H new ATOM 200 N SER A 15 0.976 -8.851 -0.034 1.00 0.00 N ATOM 201 CA SER A 15 0.903 -9.621 -1.279 1.00 0.00 C ATOM 202 C SER A 15 2.121 -10.526 -1.454 1.00 0.00 C ATOM 203 O SER A 15 2.005 -11.751 -1.442 1.00 0.00 O ATOM 204 CB SER A 15 0.748 -8.684 -2.481 1.00 0.00 C ATOM 205 OG SER A 15 -0.404 -7.869 -2.336 1.00 0.00 O ATOM 0 H SER A 15 0.240 -9.097 0.628 1.00 0.00 H new ATOM 0 HA SER A 15 0.024 -10.263 -1.220 1.00 0.00 H new ATOM 0 HB2 SER A 15 1.634 -8.056 -2.576 1.00 0.00 H new ATOM 0 HB3 SER A 15 0.673 -9.269 -3.397 1.00 0.00 H new ATOM 0 HG SER A 15 -0.485 -7.276 -3.112 1.00 0.00 H new ATOM 211 N SER A 16 3.272 -9.902 -1.590 1.00 0.00 N ATOM 212 CA SER A 16 4.545 -10.593 -1.755 1.00 0.00 C ATOM 213 C SER A 16 5.666 -9.567 -1.919 1.00 0.00 C ATOM 214 O SER A 16 6.653 -9.806 -2.613 1.00 0.00 O ATOM 215 CB SER A 16 4.500 -11.527 -2.977 1.00 0.00 C ATOM 216 OG SER A 16 5.681 -12.305 -3.080 1.00 0.00 O ATOM 0 H SER A 16 3.357 -8.886 -1.590 1.00 0.00 H new ATOM 0 HA SER A 16 4.735 -11.198 -0.869 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.635 -12.185 -2.901 1.00 0.00 H new ATOM 0 HB3 SER A 16 4.372 -10.936 -3.884 1.00 0.00 H new ATOM 0 HG SER A 16 6.465 -11.719 -3.022 1.00 0.00 H new ATOM 222 N ALA A 17 5.498 -8.413 -1.277 1.00 0.00 N ATOM 223 CA ALA A 17 6.482 -7.343 -1.355 1.00 0.00 C ATOM 224 C ALA A 17 6.314 -6.383 -0.187 1.00 0.00 C ATOM 225 O ALA A 17 5.903 -5.236 -0.364 1.00 0.00 O ATOM 226 CB ALA A 17 6.358 -6.601 -2.680 1.00 0.00 C ATOM 0 H ALA A 17 4.687 -8.198 -0.697 1.00 0.00 H new ATOM 0 HA ALA A 17 7.478 -7.783 -1.300 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.101 -5.804 -2.722 1.00 0.00 H new ATOM 0 HB2 ALA A 17 6.524 -7.296 -3.503 1.00 0.00 H new ATOM 0 HB3 ALA A 17 5.360 -6.171 -2.764 1.00 0.00 H new ATOM 232 N ILE A 18 6.620 -6.865 1.009 1.00 0.00 N ATOM 233 CA ILE A 18 6.502 -6.061 2.219 1.00 0.00 C ATOM 234 C ILE A 18 7.494 -4.902 2.190 1.00 0.00 C ATOM 235 O ILE A 18 8.664 -5.061 2.542 1.00 0.00 O ATOM 236 CB ILE A 18 6.750 -6.909 3.486 1.00 0.00 C ATOM 237 CG1 ILE A 18 5.895 -8.179 3.454 1.00 0.00 C ATOM 238 CG2 ILE A 18 6.443 -6.092 4.737 1.00 0.00 C ATOM 239 CD1 ILE A 18 6.154 -9.120 4.612 1.00 0.00 C ATOM 0 H ILE A 18 6.954 -7.815 1.169 1.00 0.00 H new ATOM 0 HA ILE A 18 5.484 -5.672 2.252 1.00 0.00 H new ATOM 0 HB ILE A 18 7.800 -7.200 3.510 1.00 0.00 H new ATOM 0 HG12 ILE A 18 4.842 -7.897 3.456 1.00 0.00 H new ATOM 0 HG13 ILE A 18 6.082 -8.708 2.519 1.00 0.00 H new ATOM 0 HG21 ILE A 18 6.622 -6.702 5.623 1.00 0.00 H new ATOM 0 HG22 ILE A 18 7.087 -5.213 4.765 1.00 0.00 H new ATOM 0 HG23 ILE A 18 5.400 -5.776 4.719 1.00 0.00 H new ATOM 0 HD11 ILE A 18 5.512 -9.996 4.520 1.00 0.00 H new ATOM 0 HD12 ILE A 18 7.198 -9.433 4.600 1.00 0.00 H new ATOM 0 HD13 ILE A 18 5.939 -8.609 5.551 1.00 0.00 H new ATOM 251 N GLY A 19 7.024 -3.743 1.759 1.00 0.00 N ATOM 252 CA GLY A 19 7.881 -2.582 1.681 1.00 0.00 C ATOM 253 C GLY A 19 7.141 -1.345 1.222 1.00 0.00 C ATOM 254 O GLY A 19 7.666 -0.561 0.435 1.00 0.00 O ATOM 0 H GLY A 19 6.061 -3.586 1.461 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.323 -2.395 2.659 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.702 -2.786 0.994 1.00 0.00 H new ATOM 258 N CYS A 20 5.928 -1.163 1.728 1.00 0.00 N ATOM 259 CA CYS A 20 5.109 -0.007 1.386 1.00 0.00 C ATOM 260 C CYS A 20 4.168 0.326 2.532 1.00 0.00 C ATOM 261 O CYS A 20 3.815 -0.541 3.333 1.00 0.00 O ATOM 262 CB CYS A 20 4.291 -0.240 0.111 1.00 0.00 C ATOM 263 SG CYS A 20 5.258 -0.194 -1.436 1.00 0.00 S ATOM 0 H CYS A 20 5.486 -1.808 2.383 1.00 0.00 H new ATOM 0 HA CYS A 20 5.788 0.827 1.206 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.796 -1.208 0.185 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.507 0.515 0.056 1.00 0.00 H new ATOM 268 N SER A 21 3.767 1.580 2.605 1.00 0.00 N ATOM 269 CA SER A 21 2.868 2.037 3.647 1.00 0.00 C ATOM 270 C SER A 21 1.453 2.168 3.093 1.00 0.00 C ATOM 271 O SER A 21 1.239 2.819 2.072 1.00 0.00 O ATOM 272 CB SER A 21 3.358 3.379 4.204 1.00 0.00 C ATOM 273 OG SER A 21 2.595 3.796 5.328 1.00 0.00 O ATOM 0 H SER A 21 4.053 2.307 1.949 1.00 0.00 H new ATOM 0 HA SER A 21 2.855 1.308 4.458 1.00 0.00 H new ATOM 0 HB2 SER A 21 4.407 3.293 4.489 1.00 0.00 H new ATOM 0 HB3 SER A 21 3.301 4.138 3.424 1.00 0.00 H new ATOM 0 HG SER A 21 3.175 4.273 5.958 1.00 0.00 H new ATOM 279 N CYS A 22 0.495 1.549 3.769 1.00 0.00 N ATOM 280 CA CYS A 22 -0.896 1.603 3.343 1.00 0.00 C ATOM 281 C CYS A 22 -1.482 2.979 3.650 1.00 0.00 C ATOM 282 O CYS A 22 -1.528 3.400 4.807 1.00 0.00 O ATOM 283 CB CYS A 22 -1.702 0.504 4.048 1.00 0.00 C ATOM 284 SG CYS A 22 -3.461 0.416 3.567 1.00 0.00 S ATOM 0 H CYS A 22 0.656 1.003 4.615 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.948 1.436 2.267 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.235 -0.459 3.841 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.642 0.663 5.125 1.00 0.00 H new ATOM 289 N LYS A 23 -1.916 3.679 2.610 1.00 0.00 N ATOM 290 CA LYS A 23 -2.493 5.009 2.751 1.00 0.00 C ATOM 291 C LYS A 23 -3.642 5.171 1.768 1.00 0.00 C ATOM 292 O LYS A 23 -3.491 4.886 0.583 1.00 0.00 O ATOM 293 CB LYS A 23 -1.439 6.096 2.496 1.00 0.00 C ATOM 294 CG LYS A 23 -0.190 5.949 3.349 1.00 0.00 C ATOM 295 CD LYS A 23 0.743 7.137 3.197 1.00 0.00 C ATOM 296 CE LYS A 23 2.050 6.905 3.936 1.00 0.00 C ATOM 297 NZ LYS A 23 1.825 6.466 5.340 1.00 0.00 N ATOM 0 H LYS A 23 -1.878 3.342 1.648 1.00 0.00 H new ATOM 0 HA LYS A 23 -2.860 5.120 3.771 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -1.154 6.074 1.444 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -1.884 7.073 2.685 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -0.476 5.843 4.396 1.00 0.00 H new ATOM 0 HG3 LYS A 23 0.336 5.036 3.068 1.00 0.00 H new ATOM 0 HD2 LYS A 23 0.945 7.311 2.140 1.00 0.00 H new ATOM 0 HD3 LYS A 23 0.259 8.035 3.581 1.00 0.00 H new ATOM 0 HE2 LYS A 23 2.635 6.151 3.410 1.00 0.00 H new ATOM 0 HE3 LYS A 23 2.637 7.824 3.933 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 2.586 6.836 5.945 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 0.909 6.828 5.674 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 1.823 5.427 5.383 1.00 0.00 H new ATOM 311 N SER A 24 -4.787 5.615 2.274 1.00 0.00 N ATOM 312 CA SER A 24 -5.982 5.811 1.455 1.00 0.00 C ATOM 313 C SER A 24 -6.331 4.538 0.692 1.00 0.00 C ATOM 314 O SER A 24 -6.736 4.573 -0.469 1.00 0.00 O ATOM 315 CB SER A 24 -5.786 6.990 0.498 1.00 0.00 C ATOM 316 OG SER A 24 -5.397 8.156 1.209 1.00 0.00 O ATOM 0 H SER A 24 -4.915 5.849 3.259 1.00 0.00 H new ATOM 0 HA SER A 24 -6.818 6.043 2.115 1.00 0.00 H new ATOM 0 HB2 SER A 24 -5.027 6.740 -0.243 1.00 0.00 H new ATOM 0 HB3 SER A 24 -6.711 7.181 -0.045 1.00 0.00 H new ATOM 0 HG SER A 24 -5.275 8.897 0.580 1.00 0.00 H new ATOM 322 N LYS A 25 -6.168 3.421 1.386 1.00 0.00 N ATOM 323 CA LYS A 25 -6.449 2.091 0.846 1.00 0.00 C ATOM 324 C LYS A 25 -5.614 1.778 -0.401 1.00 0.00 C ATOM 325 O LYS A 25 -6.019 0.988 -1.256 1.00 0.00 O ATOM 326 CB LYS A 25 -7.947 1.934 0.563 1.00 0.00 C ATOM 327 CG LYS A 25 -8.681 1.140 1.636 1.00 0.00 C ATOM 328 CD LYS A 25 -8.372 1.652 3.036 1.00 0.00 C ATOM 329 CE LYS A 25 -8.741 0.628 4.100 1.00 0.00 C ATOM 330 NZ LYS A 25 -7.929 -0.618 3.984 1.00 0.00 N ATOM 0 H LYS A 25 -5.834 3.408 2.350 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.159 1.364 1.605 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.400 2.922 0.478 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.078 1.439 -0.399 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.755 1.197 1.458 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -8.401 0.089 1.564 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -7.311 1.890 3.111 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -8.920 2.577 3.215 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -8.596 1.064 5.088 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -9.799 0.380 4.013 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -8.554 -1.421 3.771 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -7.233 -0.509 3.219 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -7.433 -0.794 4.881 1.00 0.00 H new ATOM 344 N VAL A 26 -4.433 2.381 -0.472 1.00 0.00 N ATOM 345 CA VAL A 26 -3.498 2.172 -1.572 1.00 0.00 C ATOM 346 C VAL A 26 -2.089 2.130 -0.988 1.00 0.00 C ATOM 347 O VAL A 26 -1.844 2.717 0.061 1.00 0.00 O ATOM 348 CB VAL A 26 -3.581 3.306 -2.633 1.00 0.00 C ATOM 349 CG1 VAL A 26 -2.655 3.026 -3.810 1.00 0.00 C ATOM 350 CG2 VAL A 26 -5.008 3.498 -3.127 1.00 0.00 C ATOM 0 H VAL A 26 -4.095 3.033 0.236 1.00 0.00 H new ATOM 0 HA VAL A 26 -3.751 1.238 -2.074 1.00 0.00 H new ATOM 0 HB VAL A 26 -3.258 4.227 -2.148 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -2.734 3.835 -4.536 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -1.627 2.956 -3.455 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -2.941 2.086 -4.282 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -5.032 4.298 -3.867 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -5.364 2.573 -3.580 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.651 3.761 -2.287 1.00 0.00 H new ATOM 360 N CYS A 27 -1.161 1.438 -1.629 1.00 0.00 N ATOM 361 CA CYS A 27 0.188 1.373 -1.090 1.00 0.00 C ATOM 362 C CYS A 27 1.016 2.545 -1.575 1.00 0.00 C ATOM 363 O CYS A 27 0.976 2.909 -2.753 1.00 0.00 O ATOM 364 CB CYS A 27 0.880 0.076 -1.464 1.00 0.00 C ATOM 365 SG CYS A 27 0.088 -1.414 -0.788 1.00 0.00 S ATOM 0 H CYS A 27 -1.309 0.926 -2.499 1.00 0.00 H new ATOM 0 HA CYS A 27 0.101 1.415 -0.004 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.913 -0.005 -2.551 1.00 0.00 H new ATOM 0 HB3 CYS A 27 1.912 0.115 -1.116 1.00 0.00 H new ATOM 370 N TYR A 28 1.758 3.130 -0.653 1.00 0.00 N ATOM 371 CA TYR A 28 2.601 4.279 -0.942 1.00 0.00 C ATOM 372 C TYR A 28 3.986 4.137 -0.351 1.00 0.00 C ATOM 373 O TYR A 28 4.170 3.545 0.716 1.00 0.00 O ATOM 374 CB TYR A 28 1.972 5.556 -0.410 1.00 0.00 C ATOM 375 CG TYR A 28 1.112 6.263 -1.413 1.00 0.00 C ATOM 376 CD1 TYR A 28 -0.050 5.691 -1.899 1.00 0.00 C ATOM 377 CD2 TYR A 28 1.489 7.502 -1.896 1.00 0.00 C ATOM 378 CE1 TYR A 28 -0.816 6.337 -2.841 1.00 0.00 C ATOM 379 CE2 TYR A 28 0.732 8.158 -2.833 1.00 0.00 C ATOM 380 CZ TYR A 28 -0.423 7.574 -3.308 1.00 0.00 C ATOM 381 OH TYR A 28 -1.183 8.225 -4.252 1.00 0.00 O ATOM 0 H TYR A 28 1.794 2.823 0.319 1.00 0.00 H new ATOM 0 HA TYR A 28 2.691 4.330 -2.027 1.00 0.00 H new ATOM 0 HB2 TYR A 28 1.371 5.317 0.467 1.00 0.00 H new ATOM 0 HB3 TYR A 28 2.762 6.231 -0.081 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -0.360 4.723 -1.533 1.00 0.00 H new ATOM 0 HD2 TYR A 28 2.395 7.961 -1.529 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -1.720 5.878 -3.213 1.00 0.00 H new ATOM 0 HE2 TYR A 28 1.039 9.127 -3.197 1.00 0.00 H new ATOM 0 HH TYR A 28 -0.766 9.085 -4.471 1.00 0.00 H new ATOM 391 N ARG A 29 4.956 4.693 -1.054 1.00 0.00 N ATOM 392 CA ARG A 29 6.334 4.652 -0.630 1.00 0.00 C ATOM 393 C ARG A 29 7.089 5.836 -1.187 1.00 0.00 C ATOM 394 O ARG A 29 6.838 6.271 -2.297 1.00 0.00 O ATOM 395 CB ARG A 29 6.974 3.372 -1.096 1.00 0.00 C ATOM 396 CG ARG A 29 8.365 3.133 -0.536 1.00 0.00 C ATOM 397 CD ARG A 29 8.923 1.796 -0.983 1.00 0.00 C ATOM 398 NE ARG A 29 10.282 1.576 -0.491 1.00 0.00 N ATOM 399 CZ ARG A 29 10.923 0.409 -0.578 1.00 0.00 C ATOM 400 NH1 ARG A 29 10.298 -0.657 -1.068 1.00 0.00 N ATOM 401 NH2 ARG A 29 12.177 0.304 -0.151 1.00 0.00 N ATOM 0 H ARG A 29 4.805 5.185 -1.935 1.00 0.00 H new ATOM 0 HA ARG A 29 6.368 4.695 0.459 1.00 0.00 H new ATOM 0 HB2 ARG A 29 6.333 2.536 -0.817 1.00 0.00 H new ATOM 0 HB3 ARG A 29 7.029 3.382 -2.185 1.00 0.00 H new ATOM 0 HG2 ARG A 29 9.031 3.933 -0.860 1.00 0.00 H new ATOM 0 HG3 ARG A 29 8.331 3.168 0.553 1.00 0.00 H new ATOM 0 HD2 ARG A 29 8.275 0.996 -0.627 1.00 0.00 H new ATOM 0 HD3 ARG A 29 8.920 1.748 -2.072 1.00 0.00 H new ATOM 0 HE ARG A 29 10.768 2.360 -0.056 1.00 0.00 H new ATOM 0 HH11 ARG A 29 9.329 -0.583 -1.377 1.00 0.00 H new ATOM 0 HH12 ARG A 29 10.788 -1.549 -1.135 1.00 0.00 H new ATOM 0 HH21 ARG A 29 12.651 1.116 0.244 1.00 0.00 H new ATOM 0 HH22 ARG A 29 12.666 -0.589 -0.218 1.00 0.00 H new ATOM 415 N ASN A 30 8.019 6.329 -0.401 1.00 0.00 N ATOM 416 CA ASN A 30 8.859 7.476 -0.776 1.00 0.00 C ATOM 417 C ASN A 30 8.013 8.633 -1.296 1.00 0.00 C ATOM 418 O ASN A 30 8.379 9.314 -2.250 1.00 0.00 O ATOM 419 CB ASN A 30 9.904 7.090 -1.834 1.00 0.00 C ATOM 420 CG ASN A 30 10.566 5.751 -1.571 1.00 0.00 C ATOM 421 OD1 ASN A 30 11.068 5.486 -0.479 1.00 0.00 O ATOM 422 ND2 ASN A 30 10.576 4.894 -2.582 1.00 0.00 N ATOM 0 H ASN A 30 8.226 5.953 0.524 1.00 0.00 H new ATOM 0 HA ASN A 30 9.379 7.794 0.128 1.00 0.00 H new ATOM 0 HB2 ASN A 30 9.425 7.064 -2.813 1.00 0.00 H new ATOM 0 HB3 ASN A 30 10.671 7.864 -1.875 1.00 0.00 H new ATOM 0 HD21 ASN A 30 11.010 3.978 -2.470 1.00 0.00 H new ATOM 0 HD22 ASN A 30 10.149 5.151 -3.472 1.00 0.00 H new