USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 205 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 Single : A 5 LYS NZ :NH3+ -154:sc= 2.11 (180deg=0.807) USER MOD Single : A 6 GLN : amide:sc= 0 K(o=0,f=-0.71) USER MOD Single : A 12 SER OG : rot -170:sc= 0.619 USER MOD Single : A 22 THR OG1 : rot -54:sc= 0.665 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 147:sc= 0.841 USER MOD Single : A 32 SER OG : rot -56:sc= 1.12 USER MOD Single : A 33 SER OG : rot 180:sc= -0.0733 USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 8.453 -3.251 -4.243 1.00 0.00 N ATOM 11 CA CYS A 2 7.117 -3.819 -4.175 1.00 0.00 C ATOM 12 C CYS A 2 6.070 -2.752 -4.486 1.00 0.00 C ATOM 13 O CYS A 2 5.047 -2.649 -3.807 1.00 0.00 O ATOM 14 CB CYS A 2 6.849 -4.438 -2.795 1.00 0.00 C ATOM 15 SG CYS A 2 7.943 -3.865 -1.443 1.00 0.00 S ATOM 0 HA CYS A 2 7.049 -4.610 -4.922 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.817 -4.227 -2.517 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.942 -5.521 -2.878 1.00 0.00 H new ATOM 20 N GLU A 3 6.338 -1.958 -5.514 1.00 0.00 N ATOM 21 CA GLU A 3 5.430 -0.899 -5.925 1.00 0.00 C ATOM 22 C GLU A 3 4.210 -1.483 -6.622 1.00 0.00 C ATOM 23 O GLU A 3 4.224 -2.633 -7.075 1.00 0.00 O ATOM 24 CB GLU A 3 6.126 0.087 -6.870 1.00 0.00 C ATOM 25 CG GLU A 3 7.411 0.683 -6.317 1.00 0.00 C ATOM 26 CD GLU A 3 8.640 -0.156 -6.612 1.00 0.00 C ATOM 27 OE1 GLU A 3 8.496 -1.357 -6.917 1.00 0.00 O ATOM 28 OE2 GLU A 3 9.765 0.375 -6.522 1.00 0.00 O ATOM 0 H GLU A 3 7.183 -2.029 -6.081 1.00 0.00 H new ATOM 0 HA GLU A 3 5.116 -0.367 -5.027 1.00 0.00 H new ATOM 0 HB2 GLU A 3 6.350 -0.422 -7.807 1.00 0.00 H new ATOM 0 HB3 GLU A 3 5.435 0.897 -7.104 1.00 0.00 H new ATOM 0 HG2 GLU A 3 7.551 1.679 -6.737 1.00 0.00 H new ATOM 0 HG3 GLU A 3 7.312 0.803 -5.238 1.00 0.00 H new ATOM 35 N GLY A 4 3.158 -0.684 -6.708 1.00 0.00 N ATOM 36 CA GLY A 4 1.937 -1.123 -7.354 1.00 0.00 C ATOM 37 C GLY A 4 1.267 -2.260 -6.611 1.00 0.00 C ATOM 38 O GLY A 4 0.730 -3.181 -7.229 1.00 0.00 O ATOM 0 H GLY A 4 3.127 0.267 -6.340 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.246 -0.283 -7.427 1.00 0.00 H new ATOM 0 HA3 GLY A 4 2.162 -1.441 -8.372 1.00 0.00 H new ATOM 42 N LYS A 5 1.342 -2.222 -5.290 1.00 0.00 N ATOM 43 CA LYS A 5 0.723 -3.239 -4.452 1.00 0.00 C ATOM 44 C LYS A 5 -0.097 -2.558 -3.378 1.00 0.00 C ATOM 45 O LYS A 5 0.045 -1.358 -3.156 1.00 0.00 O ATOM 46 CB LYS A 5 1.771 -4.145 -3.798 1.00 0.00 C ATOM 47 CG LYS A 5 2.766 -4.749 -4.776 1.00 0.00 C ATOM 48 CD LYS A 5 2.131 -5.849 -5.611 1.00 0.00 C ATOM 49 CE LYS A 5 2.904 -6.087 -6.896 1.00 0.00 C ATOM 50 NZ LYS A 5 2.909 -4.883 -7.769 1.00 0.00 N ATOM 0 H LYS A 5 1.829 -1.492 -4.771 1.00 0.00 H new ATOM 0 HA LYS A 5 0.088 -3.863 -5.080 1.00 0.00 H new ATOM 0 HB2 LYS A 5 2.317 -3.570 -3.050 1.00 0.00 H new ATOM 0 HB3 LYS A 5 1.261 -4.951 -3.271 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.151 -3.969 -5.433 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.617 -5.153 -4.228 1.00 0.00 H new ATOM 0 HD2 LYS A 5 2.093 -6.771 -5.032 1.00 0.00 H new ATOM 0 HD3 LYS A 5 1.102 -5.579 -5.849 1.00 0.00 H new ATOM 0 HE2 LYS A 5 3.930 -6.366 -6.656 1.00 0.00 H new ATOM 0 HE3 LYS A 5 2.463 -6.925 -7.435 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 3.032 -5.173 -8.760 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 2.007 -4.376 -7.666 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 3.691 -4.257 -7.492 1.00 0.00 H new ATOM 64 N GLN A 6 -0.928 -3.321 -2.704 1.00 0.00 N ATOM 65 CA GLN A 6 -1.775 -2.772 -1.661 1.00 0.00 C ATOM 66 C GLN A 6 -1.236 -3.133 -0.291 1.00 0.00 C ATOM 67 O GLN A 6 -0.584 -4.162 -0.121 1.00 0.00 O ATOM 68 CB GLN A 6 -3.211 -3.271 -1.811 1.00 0.00 C ATOM 69 CG GLN A 6 -4.118 -2.278 -2.517 1.00 0.00 C ATOM 70 CD GLN A 6 -5.515 -2.817 -2.749 1.00 0.00 C ATOM 71 OE1 GLN A 6 -5.715 -4.020 -2.903 1.00 0.00 O ATOM 72 NE2 GLN A 6 -6.495 -1.927 -2.776 1.00 0.00 N ATOM 0 H GLN A 6 -1.038 -4.323 -2.857 1.00 0.00 H new ATOM 0 HA GLN A 6 -1.774 -1.687 -1.761 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -3.207 -4.209 -2.367 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -3.619 -3.488 -0.824 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -4.180 -1.365 -1.924 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -3.675 -2.007 -3.475 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -6.289 -0.937 -2.644 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -7.456 -2.232 -2.929 1.00 0.00 H new ATOM 81 N CYS A 7 -1.497 -2.281 0.679 1.00 0.00 N ATOM 82 CA CYS A 7 -1.036 -2.516 2.034 1.00 0.00 C ATOM 83 C CYS A 7 -2.212 -2.499 3.007 1.00 0.00 C ATOM 84 O CYS A 7 -3.368 -2.594 2.593 1.00 0.00 O ATOM 85 CB CYS A 7 0.021 -1.480 2.423 1.00 0.00 C ATOM 86 SG CYS A 7 -0.569 0.241 2.406 1.00 0.00 S ATOM 0 H CYS A 7 -2.027 -1.418 0.555 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.575 -3.502 2.083 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.391 -1.714 3.421 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.866 -1.568 1.741 1.00 0.00 H new ATOM 91 N GLY A 8 -1.921 -2.381 4.296 1.00 0.00 N ATOM 92 CA GLY A 8 -2.974 -2.378 5.289 1.00 0.00 C ATOM 93 C GLY A 8 -3.394 -3.789 5.639 1.00 0.00 C ATOM 94 O GLY A 8 -2.605 -4.554 6.201 1.00 0.00 O ATOM 0 H GLY A 8 -0.977 -2.288 4.670 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.631 -1.864 6.187 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -3.833 -1.822 4.912 1.00 0.00 H new ATOM 98 N LEU A 9 -4.620 -4.149 5.294 1.00 0.00 N ATOM 99 CA LEU A 9 -5.116 -5.491 5.568 1.00 0.00 C ATOM 100 C LEU A 9 -4.714 -6.434 4.435 1.00 0.00 C ATOM 101 O LEU A 9 -4.083 -7.462 4.669 1.00 0.00 O ATOM 102 CB LEU A 9 -6.640 -5.495 5.773 1.00 0.00 C ATOM 103 CG LEU A 9 -7.473 -4.824 4.675 1.00 0.00 C ATOM 104 CD1 LEU A 9 -8.808 -5.534 4.518 1.00 0.00 C ATOM 105 CD2 LEU A 9 -7.695 -3.351 4.991 1.00 0.00 C ATOM 0 H LEU A 9 -5.288 -3.536 4.826 1.00 0.00 H new ATOM 0 HA LEU A 9 -4.665 -5.842 6.496 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -6.970 -6.529 5.869 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -6.860 -5.001 6.720 1.00 0.00 H new ATOM 0 HG LEU A 9 -6.923 -4.896 3.736 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -9.389 -5.047 3.735 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -8.636 -6.576 4.248 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -9.357 -5.489 5.459 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -8.288 -2.894 4.199 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -8.224 -3.258 5.940 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -6.732 -2.845 5.061 1.00 0.00 H new ATOM 117 N PHE A 10 -5.045 -6.054 3.209 1.00 0.00 N ATOM 118 CA PHE A 10 -4.708 -6.853 2.035 1.00 0.00 C ATOM 119 C PHE A 10 -3.323 -6.469 1.523 1.00 0.00 C ATOM 120 O PHE A 10 -3.165 -6.007 0.395 1.00 0.00 O ATOM 121 CB PHE A 10 -5.758 -6.670 0.927 1.00 0.00 C ATOM 122 CG PHE A 10 -6.424 -5.317 0.913 1.00 0.00 C ATOM 123 CD1 PHE A 10 -5.679 -4.153 0.788 1.00 0.00 C ATOM 124 CD2 PHE A 10 -7.802 -5.213 1.023 1.00 0.00 C ATOM 125 CE1 PHE A 10 -6.294 -2.916 0.776 1.00 0.00 C ATOM 126 CE2 PHE A 10 -8.421 -3.978 1.010 1.00 0.00 C ATOM 127 CZ PHE A 10 -7.666 -2.829 0.886 1.00 0.00 C ATOM 0 H PHE A 10 -5.549 -5.193 2.999 1.00 0.00 H new ATOM 0 HA PHE A 10 -4.701 -7.904 2.323 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -5.281 -6.836 -0.039 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -6.524 -7.437 1.040 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -4.604 -4.215 0.699 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -8.399 -6.108 1.120 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -5.701 -2.018 0.681 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -9.495 -3.911 1.097 1.00 0.00 H new ATOM 0 HZ PHE A 10 -8.149 -1.863 0.875 1.00 0.00 H new ATOM 137 N ARG A 11 -2.320 -6.668 2.365 1.00 0.00 N ATOM 138 CA ARG A 11 -0.954 -6.319 2.010 1.00 0.00 C ATOM 139 C ARG A 11 -0.362 -7.309 1.009 1.00 0.00 C ATOM 140 O ARG A 11 -0.371 -8.520 1.224 1.00 0.00 O ATOM 141 CB ARG A 11 -0.064 -6.207 3.262 1.00 0.00 C ATOM 142 CG ARG A 11 0.301 -7.535 3.917 1.00 0.00 C ATOM 143 CD ARG A 11 -0.814 -8.058 4.810 1.00 0.00 C ATOM 144 NE ARG A 11 -1.201 -7.085 5.835 1.00 0.00 N ATOM 145 CZ ARG A 11 -0.850 -7.169 7.117 1.00 0.00 C ATOM 146 NH1 ARG A 11 -0.092 -8.176 7.540 1.00 0.00 N ATOM 147 NH2 ARG A 11 -1.259 -6.240 7.973 1.00 0.00 N ATOM 0 H ARG A 11 -2.427 -7.069 3.297 1.00 0.00 H new ATOM 0 HA ARG A 11 -0.985 -5.342 1.529 1.00 0.00 H new ATOM 0 HB2 ARG A 11 0.856 -5.689 2.990 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -0.575 -5.585 3.997 1.00 0.00 H new ATOM 0 HG2 ARG A 11 0.522 -8.271 3.144 1.00 0.00 H new ATOM 0 HG3 ARG A 11 1.209 -7.410 4.507 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -1.682 -8.305 4.199 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -0.490 -8.981 5.291 1.00 0.00 H new ATOM 0 HE ARG A 11 -1.776 -6.293 5.548 1.00 0.00 H new ATOM 0 HH11 ARG A 11 0.223 -8.888 6.882 1.00 0.00 H new ATOM 0 HH12 ARG A 11 0.174 -8.236 8.523 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -1.839 -5.467 7.648 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -0.993 -6.300 8.956 1.00 0.00 H new ATOM 161 N SER A 12 0.122 -6.772 -0.098 1.00 0.00 N ATOM 162 CA SER A 12 0.743 -7.568 -1.142 1.00 0.00 C ATOM 163 C SER A 12 2.207 -7.161 -1.278 1.00 0.00 C ATOM 164 O SER A 12 2.851 -7.392 -2.304 1.00 0.00 O ATOM 165 CB SER A 12 -0.002 -7.368 -2.464 1.00 0.00 C ATOM 166 OG SER A 12 -0.814 -6.203 -2.417 1.00 0.00 O ATOM 0 H SER A 12 0.095 -5.772 -0.298 1.00 0.00 H new ATOM 0 HA SER A 12 0.692 -8.625 -0.880 1.00 0.00 H new ATOM 0 HB2 SER A 12 0.715 -7.284 -3.281 1.00 0.00 H new ATOM 0 HB3 SER A 12 -0.622 -8.240 -2.672 1.00 0.00 H new ATOM 0 HG SER A 12 -1.398 -6.179 -3.204 1.00 0.00 H new ATOM 172 N CYS A 13 2.714 -6.541 -0.222 1.00 0.00 N ATOM 173 CA CYS A 13 4.087 -6.072 -0.175 1.00 0.00 C ATOM 174 C CYS A 13 4.664 -6.299 1.217 1.00 0.00 C ATOM 175 O CYS A 13 3.929 -6.638 2.148 1.00 0.00 O ATOM 176 CB CYS A 13 4.140 -4.586 -0.536 1.00 0.00 C ATOM 177 SG CYS A 13 2.528 -3.741 -0.419 1.00 0.00 S ATOM 0 H CYS A 13 2.182 -6.350 0.627 1.00 0.00 H new ATOM 0 HA CYS A 13 4.683 -6.630 -0.897 1.00 0.00 H new ATOM 0 HB2 CYS A 13 4.850 -4.087 0.123 1.00 0.00 H new ATOM 0 HB3 CYS A 13 4.521 -4.482 -1.552 1.00 0.00 H new ATOM 182 N GLY A 14 5.969 -6.114 1.360 1.00 0.00 N ATOM 183 CA GLY A 14 6.607 -6.314 2.643 1.00 0.00 C ATOM 184 C GLY A 14 7.570 -5.198 2.987 1.00 0.00 C ATOM 185 O GLY A 14 7.392 -4.060 2.549 1.00 0.00 O ATOM 0 H GLY A 14 6.597 -5.829 0.609 1.00 0.00 H new ATOM 0 HA2 GLY A 14 5.844 -6.384 3.418 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.142 -7.263 2.636 1.00 0.00 H new ATOM 189 N GLY A 15 8.595 -5.532 3.763 1.00 0.00 N ATOM 190 CA GLY A 15 9.583 -4.550 4.165 1.00 0.00 C ATOM 191 C GLY A 15 10.343 -3.979 2.987 1.00 0.00 C ATOM 192 O GLY A 15 10.798 -4.719 2.117 1.00 0.00 O ATOM 0 H GLY A 15 8.759 -6.472 4.123 1.00 0.00 H new ATOM 0 HA2 GLY A 15 9.089 -3.740 4.702 1.00 0.00 H new ATOM 0 HA3 GLY A 15 10.286 -5.010 4.859 1.00 0.00 H new ATOM 196 N GLY A 16 10.469 -2.662 2.958 1.00 0.00 N ATOM 197 CA GLY A 16 11.172 -2.003 1.878 1.00 0.00 C ATOM 198 C GLY A 16 10.300 -0.975 1.198 1.00 0.00 C ATOM 199 O GLY A 16 10.787 0.029 0.690 1.00 0.00 O ATOM 0 H GLY A 16 10.094 -2.034 3.669 1.00 0.00 H new ATOM 0 HA2 GLY A 16 12.069 -1.521 2.267 1.00 0.00 H new ATOM 0 HA3 GLY A 16 11.499 -2.744 1.149 1.00 0.00 H new ATOM 203 N CYS A 17 9.001 -1.228 1.203 1.00 0.00 N ATOM 204 CA CYS A 17 8.044 -0.326 0.589 1.00 0.00 C ATOM 205 C CYS A 17 7.144 0.291 1.645 1.00 0.00 C ATOM 206 O CYS A 17 6.770 -0.354 2.627 1.00 0.00 O ATOM 207 CB CYS A 17 7.199 -1.068 -0.434 1.00 0.00 C ATOM 208 SG CYS A 17 8.171 -1.870 -1.753 1.00 0.00 S ATOM 0 H CYS A 17 8.585 -2.056 1.629 1.00 0.00 H new ATOM 0 HA CYS A 17 8.596 0.468 0.086 1.00 0.00 H new ATOM 0 HB2 CYS A 17 6.607 -1.826 0.079 1.00 0.00 H new ATOM 0 HB3 CYS A 17 6.497 -0.368 -0.888 1.00 0.00 H new ATOM 213 N ARG A 18 6.814 1.544 1.434 1.00 0.00 N ATOM 214 CA ARG A 18 5.973 2.292 2.351 1.00 0.00 C ATOM 215 C ARG A 18 4.502 2.032 2.087 1.00 0.00 C ATOM 216 O ARG A 18 4.097 1.820 0.946 1.00 0.00 O ATOM 217 CB ARG A 18 6.244 3.788 2.219 1.00 0.00 C ATOM 218 CG ARG A 18 6.307 4.523 3.543 1.00 0.00 C ATOM 219 CD ARG A 18 7.496 4.066 4.371 1.00 0.00 C ATOM 220 NE ARG A 18 8.067 5.157 5.160 1.00 0.00 N ATOM 221 CZ ARG A 18 9.203 5.784 4.847 1.00 0.00 C ATOM 222 NH1 ARG A 18 9.883 5.439 3.757 1.00 0.00 N ATOM 223 NH2 ARG A 18 9.659 6.761 5.625 1.00 0.00 N ATOM 0 H ARG A 18 7.120 2.078 0.621 1.00 0.00 H new ATOM 0 HA ARG A 18 6.214 1.960 3.361 1.00 0.00 H new ATOM 0 HB2 ARG A 18 7.187 3.931 1.691 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.463 4.235 1.604 1.00 0.00 H new ATOM 0 HG2 ARG A 18 6.377 5.596 3.363 1.00 0.00 H new ATOM 0 HG3 ARG A 18 5.386 4.353 4.100 1.00 0.00 H new ATOM 0 HD2 ARG A 18 7.186 3.261 5.037 1.00 0.00 H new ATOM 0 HD3 ARG A 18 8.261 3.657 3.711 1.00 0.00 H new ATOM 0 HE ARG A 18 7.568 5.456 5.998 1.00 0.00 H new ATOM 0 HH11 ARG A 18 9.537 4.692 3.155 1.00 0.00 H new ATOM 0 HH12 ARG A 18 10.750 5.922 3.523 1.00 0.00 H new ATOM 0 HH21 ARG A 18 9.141 7.031 6.461 1.00 0.00 H new ATOM 0 HH22 ARG A 18 10.527 7.240 5.386 1.00 0.00 H new ATOM 237 N CYS A 19 3.711 2.058 3.143 1.00 0.00 N ATOM 238 CA CYS A 19 2.279 1.876 3.024 1.00 0.00 C ATOM 239 C CYS A 19 1.633 3.251 2.963 1.00 0.00 C ATOM 240 O CYS A 19 1.398 3.881 3.992 1.00 0.00 O ATOM 241 CB CYS A 19 1.733 1.071 4.210 1.00 0.00 C ATOM 242 SG CYS A 19 -0.086 0.929 4.252 1.00 0.00 S ATOM 0 H CYS A 19 4.040 2.204 4.097 1.00 0.00 H new ATOM 0 HA CYS A 19 2.048 1.315 2.118 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.163 0.070 4.182 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.070 1.537 5.136 1.00 0.00 H new ATOM 247 N TRP A 20 1.391 3.728 1.752 1.00 0.00 N ATOM 248 CA TRP A 20 0.798 5.037 1.558 1.00 0.00 C ATOM 249 C TRP A 20 -0.714 4.915 1.409 1.00 0.00 C ATOM 250 O TRP A 20 -1.207 4.360 0.428 1.00 0.00 O ATOM 251 CB TRP A 20 1.423 5.722 0.340 1.00 0.00 C ATOM 252 CG TRP A 20 2.844 6.157 0.572 1.00 0.00 C ATOM 253 CD1 TRP A 20 3.982 5.578 0.075 1.00 0.00 C ATOM 254 CD2 TRP A 20 3.278 7.263 1.373 1.00 0.00 C ATOM 255 NE1 TRP A 20 5.089 6.262 0.513 1.00 0.00 N ATOM 256 CE2 TRP A 20 4.685 7.299 1.312 1.00 0.00 C ATOM 257 CE3 TRP A 20 2.613 8.229 2.134 1.00 0.00 C ATOM 258 CZ2 TRP A 20 5.435 8.261 1.982 1.00 0.00 C ATOM 259 CZ3 TRP A 20 3.360 9.183 2.800 1.00 0.00 C ATOM 260 CH2 TRP A 20 4.758 9.193 2.719 1.00 0.00 C ATOM 0 H TRP A 20 1.597 3.225 0.889 1.00 0.00 H new ATOM 0 HA TRP A 20 0.999 5.654 2.434 1.00 0.00 H new ATOM 0 HB2 TRP A 20 1.392 5.039 -0.509 1.00 0.00 H new ATOM 0 HB3 TRP A 20 0.823 6.591 0.072 1.00 0.00 H new ATOM 0 HD1 TRP A 20 4.005 4.710 -0.568 1.00 0.00 H new ATOM 0 HE1 TRP A 20 6.056 6.035 0.281 1.00 0.00 H new ATOM 0 HE3 TRP A 20 1.535 8.230 2.200 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 6.513 8.271 1.922 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 2.857 9.933 3.393 1.00 0.00 H new ATOM 0 HH2 TRP A 20 5.313 9.953 3.250 1.00 0.00 H new ATOM 271 N PRO A 21 -1.462 5.417 2.403 1.00 0.00 N ATOM 272 CA PRO A 21 -2.928 5.360 2.410 1.00 0.00 C ATOM 273 C PRO A 21 -3.554 6.120 1.248 1.00 0.00 C ATOM 274 O PRO A 21 -3.004 7.109 0.760 1.00 0.00 O ATOM 275 CB PRO A 21 -3.316 6.016 3.742 1.00 0.00 C ATOM 276 CG PRO A 21 -2.078 5.982 4.570 1.00 0.00 C ATOM 277 CD PRO A 21 -0.938 6.088 3.601 1.00 0.00 C ATOM 0 HA PRO A 21 -3.284 4.335 2.304 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -3.661 7.039 3.591 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -4.128 5.474 4.226 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -2.062 6.805 5.284 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -2.018 5.059 5.146 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -0.674 7.126 3.400 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -0.040 5.598 3.978 1.00 0.00 H new ATOM 285 N THR A 22 -4.710 5.648 0.811 1.00 0.00 N ATOM 286 CA THR A 22 -5.425 6.270 -0.287 1.00 0.00 C ATOM 287 C THR A 22 -6.599 7.096 0.235 1.00 0.00 C ATOM 288 O THR A 22 -6.571 7.577 1.367 1.00 0.00 O ATOM 289 CB THR A 22 -5.942 5.215 -1.285 1.00 0.00 C ATOM 290 OG1 THR A 22 -6.778 4.266 -0.610 1.00 0.00 O ATOM 291 CG2 THR A 22 -4.786 4.488 -1.956 1.00 0.00 C ATOM 0 H THR A 22 -5.175 4.830 1.205 1.00 0.00 H new ATOM 0 HA THR A 22 -4.725 6.926 -0.804 1.00 0.00 H new ATOM 0 HB THR A 22 -6.521 5.730 -2.051 1.00 0.00 H new ATOM 0 HG1 THR A 22 -6.291 3.882 0.149 1.00 0.00 H new ATOM 0 HG21 THR A 22 -5.178 3.749 -2.655 1.00 0.00 H new ATOM 0 HG22 THR A 22 -4.168 5.206 -2.495 1.00 0.00 H new ATOM 0 HG23 THR A 22 -4.183 3.987 -1.199 1.00 0.00 H new ATOM 299 N VAL A 23 -7.633 7.243 -0.583 1.00 0.00 N ATOM 300 CA VAL A 23 -8.806 8.017 -0.200 1.00 0.00 C ATOM 301 C VAL A 23 -9.729 7.200 0.700 1.00 0.00 C ATOM 302 O VAL A 23 -10.539 7.747 1.447 1.00 0.00 O ATOM 303 CB VAL A 23 -9.591 8.500 -1.440 1.00 0.00 C ATOM 304 CG1 VAL A 23 -10.577 9.598 -1.067 1.00 0.00 C ATOM 305 CG2 VAL A 23 -8.641 8.983 -2.527 1.00 0.00 C ATOM 0 H VAL A 23 -7.683 6.836 -1.517 1.00 0.00 H new ATOM 0 HA VAL A 23 -8.451 8.888 0.350 1.00 0.00 H new ATOM 0 HB VAL A 23 -10.156 7.653 -1.829 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -11.117 9.920 -1.958 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -11.285 9.216 -0.332 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -10.036 10.445 -0.644 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -9.216 9.318 -3.390 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -8.043 9.811 -2.146 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -7.983 8.166 -2.824 1.00 0.00 H new ATOM 315 N THR A 24 -9.600 5.886 0.632 1.00 0.00 N ATOM 316 CA THR A 24 -10.425 5.006 1.437 1.00 0.00 C ATOM 317 C THR A 24 -9.680 4.567 2.697 1.00 0.00 C ATOM 318 O THR A 24 -8.590 3.998 2.613 1.00 0.00 O ATOM 319 CB THR A 24 -10.850 3.770 0.625 1.00 0.00 C ATOM 320 OG1 THR A 24 -11.033 4.140 -0.748 1.00 0.00 O ATOM 321 CG2 THR A 24 -12.141 3.177 1.171 1.00 0.00 C ATOM 0 H THR A 24 -8.932 5.407 0.028 1.00 0.00 H new ATOM 0 HA THR A 24 -11.317 5.559 1.732 1.00 0.00 H new ATOM 0 HB THR A 24 -10.066 3.017 0.705 1.00 0.00 H new ATOM 0 HG1 THR A 24 -11.302 3.353 -1.266 1.00 0.00 H new ATOM 0 HG21 THR A 24 -12.419 2.305 0.580 1.00 0.00 H new ATOM 0 HG22 THR A 24 -11.994 2.880 2.209 1.00 0.00 H new ATOM 0 HG23 THR A 24 -12.935 3.921 1.116 1.00 0.00 H new ATOM 329 N PRO A 25 -10.250 4.853 3.880 1.00 0.00 N ATOM 330 CA PRO A 25 -9.645 4.487 5.168 1.00 0.00 C ATOM 331 C PRO A 25 -9.384 2.988 5.275 1.00 0.00 C ATOM 332 O PRO A 25 -10.316 2.186 5.327 1.00 0.00 O ATOM 333 CB PRO A 25 -10.691 4.926 6.198 1.00 0.00 C ATOM 334 CG PRO A 25 -11.502 5.963 5.503 1.00 0.00 C ATOM 335 CD PRO A 25 -11.528 5.562 4.056 1.00 0.00 C ATOM 0 HA PRO A 25 -8.672 4.958 5.309 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -11.310 4.087 6.514 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -10.218 5.329 7.094 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -12.511 6.010 5.914 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -11.061 6.952 5.627 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -12.379 4.919 3.832 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -11.601 6.429 3.399 1.00 0.00 H new ATOM 343 N GLY A 26 -8.110 2.621 5.296 1.00 0.00 N ATOM 344 CA GLY A 26 -7.737 1.222 5.386 1.00 0.00 C ATOM 345 C GLY A 26 -7.102 0.739 4.102 1.00 0.00 C ATOM 346 O GLY A 26 -6.392 -0.266 4.082 1.00 0.00 O ATOM 0 H GLY A 26 -7.324 3.270 5.252 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -7.042 1.081 6.213 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -8.620 0.622 5.606 1.00 0.00 H new ATOM 350 N VAL A 27 -7.359 1.472 3.030 1.00 0.00 N ATOM 351 CA VAL A 27 -6.817 1.145 1.724 1.00 0.00 C ATOM 352 C VAL A 27 -5.555 1.956 1.471 1.00 0.00 C ATOM 353 O VAL A 27 -5.561 3.182 1.597 1.00 0.00 O ATOM 354 CB VAL A 27 -7.835 1.439 0.603 1.00 0.00 C ATOM 355 CG1 VAL A 27 -7.313 0.980 -0.749 1.00 0.00 C ATOM 356 CG2 VAL A 27 -9.178 0.793 0.909 1.00 0.00 C ATOM 0 H VAL A 27 -7.946 2.306 3.042 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.588 0.079 1.716 1.00 0.00 H new ATOM 0 HB VAL A 27 -7.977 2.519 0.558 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -8.053 1.201 -1.519 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -6.384 1.503 -0.977 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -7.127 -0.094 -0.722 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -9.880 1.014 0.105 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -9.052 -0.286 0.994 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -9.566 1.188 1.848 1.00 0.00 H new ATOM 366 N GLY A 28 -4.482 1.277 1.118 1.00 0.00 N ATOM 367 CA GLY A 28 -3.235 1.945 0.853 1.00 0.00 C ATOM 368 C GLY A 28 -2.443 1.220 -0.205 1.00 0.00 C ATOM 369 O GLY A 28 -2.753 0.077 -0.541 1.00 0.00 O ATOM 0 H GLY A 28 -4.454 0.263 1.009 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -3.429 2.968 0.529 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -2.650 2.007 1.771 1.00 0.00 H new ATOM 373 N ILE A 29 -1.424 1.875 -0.719 1.00 0.00 N ATOM 374 CA ILE A 29 -0.583 1.297 -1.751 1.00 0.00 C ATOM 375 C ILE A 29 0.888 1.447 -1.404 1.00 0.00 C ATOM 376 O ILE A 29 1.319 2.467 -0.862 1.00 0.00 O ATOM 377 CB ILE A 29 -0.874 1.917 -3.141 1.00 0.00 C ATOM 378 CG1 ILE A 29 0.286 1.682 -4.118 1.00 0.00 C ATOM 379 CG2 ILE A 29 -1.176 3.405 -3.019 1.00 0.00 C ATOM 380 CD1 ILE A 29 -0.039 2.052 -5.549 1.00 0.00 C ATOM 0 H ILE A 29 -1.154 2.817 -0.437 1.00 0.00 H new ATOM 0 HA ILE A 29 -0.821 0.235 -1.801 1.00 0.00 H new ATOM 0 HB ILE A 29 -1.755 1.416 -3.543 1.00 0.00 H new ATOM 0 HG12 ILE A 29 1.149 2.261 -3.789 1.00 0.00 H new ATOM 0 HG13 ILE A 29 0.574 0.631 -4.080 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -1.377 3.818 -4.008 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -2.049 3.548 -2.382 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -0.319 3.915 -2.580 1.00 0.00 H new ATOM 0 HD11 ILE A 29 0.828 1.859 -6.181 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -0.882 1.455 -5.897 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -0.298 3.110 -5.602 1.00 0.00 H new ATOM 392 N CYS A 30 1.639 0.409 -1.699 1.00 0.00 N ATOM 393 CA CYS A 30 3.067 0.397 -1.429 1.00 0.00 C ATOM 394 C CYS A 30 3.831 1.124 -2.520 1.00 0.00 C ATOM 395 O CYS A 30 3.509 1.024 -3.707 1.00 0.00 O ATOM 396 CB CYS A 30 3.587 -1.027 -1.282 1.00 0.00 C ATOM 397 SG CYS A 30 2.994 -1.874 0.220 1.00 0.00 S ATOM 0 H CYS A 30 1.285 -0.445 -2.129 1.00 0.00 H new ATOM 0 HA CYS A 30 3.228 0.919 -0.486 1.00 0.00 H new ATOM 0 HB2 CYS A 30 3.288 -1.605 -2.156 1.00 0.00 H new ATOM 0 HB3 CYS A 30 4.677 -1.007 -1.271 1.00 0.00 H new ATOM 402 N SER A 31 4.846 1.843 -2.099 1.00 0.00 N ATOM 403 CA SER A 31 5.684 2.614 -3.001 1.00 0.00 C ATOM 404 C SER A 31 7.092 2.023 -3.046 1.00 0.00 C ATOM 405 O SER A 31 7.326 0.971 -2.471 1.00 0.00 O ATOM 406 CB SER A 31 5.700 4.070 -2.540 1.00 0.00 C ATOM 407 OG SER A 31 4.436 4.671 -2.751 1.00 0.00 O ATOM 0 H SER A 31 5.118 1.913 -1.118 1.00 0.00 H new ATOM 0 HA SER A 31 5.281 2.574 -4.013 1.00 0.00 H new ATOM 0 HB2 SER A 31 5.961 4.120 -1.483 1.00 0.00 H new ATOM 0 HB3 SER A 31 6.467 4.621 -3.084 1.00 0.00 H new ATOM 0 HG SER A 31 4.262 5.325 -2.042 1.00 0.00 H new ATOM 413 N SER A 32 8.014 2.684 -3.734 1.00 0.00 N ATOM 414 CA SER A 32 9.389 2.194 -3.842 1.00 0.00 C ATOM 415 C SER A 32 10.070 2.101 -2.477 1.00 0.00 C ATOM 416 O SER A 32 10.888 1.212 -2.236 1.00 0.00 O ATOM 417 CB SER A 32 10.193 3.112 -4.759 1.00 0.00 C ATOM 418 OG SER A 32 9.658 3.102 -6.071 1.00 0.00 O ATOM 0 H SER A 32 7.839 3.560 -4.226 1.00 0.00 H new ATOM 0 HA SER A 32 9.351 1.189 -4.262 1.00 0.00 H new ATOM 0 HB2 SER A 32 10.183 4.128 -4.364 1.00 0.00 H new ATOM 0 HB3 SER A 32 11.234 2.790 -4.783 1.00 0.00 H new ATOM 0 HG SER A 32 9.637 2.182 -6.409 1.00 0.00 H new ATOM 424 N SER A 33 9.728 3.026 -1.601 1.00 0.00 N ATOM 425 CA SER A 33 10.283 3.085 -0.266 1.00 0.00 C ATOM 426 C SER A 33 9.259 3.726 0.654 1.00 0.00 C ATOM 427 O SER A 33 9.432 3.676 1.890 1.00 0.00 O ATOM 428 CB SER A 33 11.588 3.887 -0.263 1.00 0.00 C ATOM 429 OG SER A 33 12.500 3.376 -1.220 1.00 0.00 O ATOM 430 OXT SER A 33 8.269 4.275 0.119 1.00 0.00 O ATOM 0 H SER A 33 9.051 3.763 -1.799 1.00 0.00 H new ATOM 0 HA SER A 33 10.512 2.078 0.084 1.00 0.00 H new ATOM 0 HB2 SER A 33 11.376 4.934 -0.480 1.00 0.00 H new ATOM 0 HB3 SER A 33 12.038 3.852 0.729 1.00 0.00 H new ATOM 0 HG SER A 33 13.325 3.905 -1.201 1.00 0.00 H new