USER MOD reduce.3.24.130724 H: found=0, std=0, add=167, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 168 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 11 SER OG : rot -55:sc= 0.00529 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot -19:sc= 0.0444 USER MOD Single : A 17 GLN : amide:sc= 0.727! C(o=0.73!,f=-5.7!) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 176:sc= 2.39 (180deg=2.25) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 42 N CYS A 4 -4.519 3.877 -0.765 1.00 0.00 N ATOM 43 CA CYS A 4 -4.967 3.319 0.510 1.00 0.00 C ATOM 44 C CYS A 4 -6.122 4.155 1.037 1.00 0.00 C ATOM 45 O CYS A 4 -6.353 5.306 0.657 1.00 0.00 O ATOM 46 CB CYS A 4 -3.881 3.239 1.597 1.00 0.00 C ATOM 47 SG CYS A 4 -3.041 1.646 1.736 1.00 0.00 S ATOM 0 HA CYS A 4 -5.262 2.291 0.298 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -3.135 4.008 1.399 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -4.335 3.476 2.559 1.00 0.00 H new ATOM 52 N VAL A 5 -6.792 3.567 2.013 1.00 0.00 N ATOM 53 CA VAL A 5 -7.920 4.141 2.719 1.00 0.00 C ATOM 54 C VAL A 5 -7.343 4.980 3.846 1.00 0.00 C ATOM 55 O VAL A 5 -7.395 4.639 5.026 1.00 0.00 O ATOM 56 CB VAL A 5 -8.883 3.047 3.184 1.00 0.00 C ATOM 57 CG1 VAL A 5 -10.129 3.698 3.801 1.00 0.00 C ATOM 58 CG2 VAL A 5 -9.294 2.195 1.978 1.00 0.00 C ATOM 0 H VAL A 5 -6.552 2.634 2.349 1.00 0.00 H new ATOM 0 HA VAL A 5 -8.526 4.782 2.078 1.00 0.00 H new ATOM 0 HB VAL A 5 -8.396 2.417 3.928 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -10.818 2.922 4.134 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -9.835 4.312 4.653 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -10.620 4.323 3.055 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -9.981 1.413 2.302 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -9.786 2.826 1.238 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -8.408 1.740 1.535 1.00 0.00 H new ATOM 68 N ARG A 6 -6.725 6.077 3.419 1.00 0.00 N ATOM 69 CA ARG A 6 -6.004 7.002 4.280 1.00 0.00 C ATOM 70 C ARG A 6 -5.027 6.235 5.181 1.00 0.00 C ATOM 71 O ARG A 6 -5.065 6.361 6.406 1.00 0.00 O ATOM 72 CB ARG A 6 -6.976 7.906 5.050 1.00 0.00 C ATOM 73 CG ARG A 6 -7.983 8.644 4.150 1.00 0.00 C ATOM 74 CD ARG A 6 -7.403 9.809 3.325 1.00 0.00 C ATOM 75 NE ARG A 6 -6.489 9.383 2.251 1.00 0.00 N ATOM 76 CZ ARG A 6 -6.839 8.781 1.101 1.00 0.00 C ATOM 77 NH1 ARG A 6 -8.121 8.533 0.823 1.00 0.00 N ATOM 78 NH2 ARG A 6 -5.909 8.417 0.216 1.00 0.00 N ATOM 0 H ARG A 6 -6.713 6.353 2.437 1.00 0.00 H new ATOM 0 HA ARG A 6 -5.400 7.673 3.670 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -7.524 7.302 5.773 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -6.403 8.640 5.617 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -8.429 7.923 3.465 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -8.788 9.030 4.775 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -8.225 10.375 2.886 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -6.871 10.486 3.994 1.00 0.00 H new ATOM 0 HE ARG A 6 -5.495 9.562 2.394 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -8.848 8.801 1.487 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -8.374 8.076 -0.053 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -4.923 8.595 0.409 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -6.184 7.961 -0.654 1.00 0.00 H new ATOM 92 N GLY A 7 -4.188 5.410 4.544 1.00 0.00 N ATOM 93 CA GLY A 7 -3.053 4.729 5.145 1.00 0.00 C ATOM 94 C GLY A 7 -3.389 3.373 5.769 1.00 0.00 C ATOM 95 O GLY A 7 -2.687 2.919 6.668 1.00 0.00 O ATOM 0 H GLY A 7 -4.293 5.195 3.553 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -2.286 4.585 4.384 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -2.623 5.372 5.913 1.00 0.00 H new ATOM 99 N ARG A 8 -4.452 2.716 5.295 1.00 0.00 N ATOM 100 CA ARG A 8 -4.923 1.405 5.662 1.00 0.00 C ATOM 101 C ARG A 8 -5.366 0.748 4.361 1.00 0.00 C ATOM 102 O ARG A 8 -5.974 1.418 3.530 1.00 0.00 O ATOM 103 CB ARG A 8 -6.116 1.554 6.603 1.00 0.00 C ATOM 104 CG ARG A 8 -5.594 2.304 7.821 1.00 0.00 C ATOM 105 CD ARG A 8 -6.632 2.410 8.937 1.00 0.00 C ATOM 106 NE ARG A 8 -7.780 3.247 8.537 1.00 0.00 N ATOM 107 CZ ARG A 8 -7.704 4.541 8.173 1.00 0.00 C ATOM 108 NH1 ARG A 8 -6.562 5.213 8.349 1.00 0.00 N ATOM 109 NH2 ARG A 8 -8.766 5.151 7.638 1.00 0.00 N ATOM 0 H ARG A 8 -5.048 3.138 4.582 1.00 0.00 H new ATOM 0 HA ARG A 8 -4.159 0.814 6.167 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.926 2.103 6.123 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -6.515 0.580 6.885 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -4.707 1.798 8.202 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -5.285 3.305 7.521 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -6.984 1.413 9.203 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -6.167 2.832 9.828 1.00 0.00 H new ATOM 0 HE ARG A 8 -8.702 2.811 8.536 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -5.753 4.745 8.758 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -6.500 6.193 8.075 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -9.636 4.636 7.505 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -8.706 6.131 7.363 1.00 0.00 H new ATOM 123 N CYS A 9 -5.062 -0.532 4.183 1.00 0.00 N ATOM 124 CA CYS A 9 -5.610 -1.363 3.114 1.00 0.00 C ATOM 125 C CYS A 9 -6.173 -2.656 3.712 1.00 0.00 C ATOM 126 O CYS A 9 -5.880 -2.963 4.868 1.00 0.00 O ATOM 127 CB CYS A 9 -4.568 -1.673 2.031 1.00 0.00 C ATOM 128 SG CYS A 9 -4.986 -1.012 0.400 1.00 0.00 S ATOM 0 H CYS A 9 -4.414 -1.033 4.790 1.00 0.00 H new ATOM 0 HA CYS A 9 -6.411 -0.806 2.628 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.605 -1.267 2.341 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -4.449 -2.754 1.954 1.00 0.00 H new ATOM 133 N PRO A 10 -6.988 -3.409 2.957 1.00 0.00 N ATOM 134 CA PRO A 10 -7.629 -4.617 3.437 1.00 0.00 C ATOM 135 C PRO A 10 -6.702 -5.818 3.252 1.00 0.00 C ATOM 136 O PRO A 10 -5.633 -5.708 2.655 1.00 0.00 O ATOM 137 CB PRO A 10 -8.887 -4.747 2.576 1.00 0.00 C ATOM 138 CG PRO A 10 -8.434 -4.196 1.222 1.00 0.00 C ATOM 139 CD PRO A 10 -7.357 -3.165 1.571 1.00 0.00 C ATOM 0 HA PRO A 10 -7.866 -4.578 4.500 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -9.219 -5.782 2.500 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -9.719 -4.175 2.987 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -8.036 -4.986 0.585 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -9.263 -3.738 0.682 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -6.493 -3.269 0.915 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -7.734 -2.151 1.442 1.00 0.00 H new ATOM 147 N SER A 11 -7.142 -6.970 3.769 1.00 0.00 N ATOM 148 CA SER A 11 -6.517 -8.286 3.645 1.00 0.00 C ATOM 149 C SER A 11 -4.989 -8.245 3.618 1.00 0.00 C ATOM 150 O SER A 11 -4.322 -8.828 2.760 1.00 0.00 O ATOM 151 CB SER A 11 -7.128 -9.049 2.462 1.00 0.00 C ATOM 152 OG SER A 11 -6.869 -10.435 2.583 1.00 0.00 O ATOM 0 H SER A 11 -7.999 -7.008 4.320 1.00 0.00 H new ATOM 0 HA SER A 11 -6.742 -8.842 4.555 1.00 0.00 H new ATOM 0 HB2 SER A 11 -8.203 -8.875 2.425 1.00 0.00 H new ATOM 0 HB3 SER A 11 -6.713 -8.675 1.526 1.00 0.00 H new ATOM 0 HG SER A 11 -5.904 -10.581 2.666 1.00 0.00 H new ATOM 158 N GLY A 12 -4.442 -7.553 4.613 1.00 0.00 N ATOM 159 CA GLY A 12 -3.017 -7.368 4.817 1.00 0.00 C ATOM 160 C GLY A 12 -2.300 -6.940 3.537 1.00 0.00 C ATOM 161 O GLY A 12 -1.278 -7.532 3.183 1.00 0.00 O ATOM 0 H GLY A 12 -5.006 -7.089 5.325 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -2.857 -6.616 5.589 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.581 -8.298 5.182 1.00 0.00 H new ATOM 165 N MET A 13 -2.857 -5.967 2.815 1.00 0.00 N ATOM 166 CA MET A 13 -2.164 -5.289 1.728 1.00 0.00 C ATOM 167 C MET A 13 -1.487 -4.052 2.316 1.00 0.00 C ATOM 168 O MET A 13 -2.089 -3.343 3.120 1.00 0.00 O ATOM 169 CB MET A 13 -3.117 -4.982 0.569 1.00 0.00 C ATOM 170 CG MET A 13 -3.661 -6.239 -0.113 1.00 0.00 C ATOM 171 SD MET A 13 -4.798 -5.885 -1.475 1.00 0.00 S ATOM 172 CE MET A 13 -5.223 -7.571 -1.960 1.00 0.00 C ATOM 0 H MET A 13 -3.806 -5.628 2.972 1.00 0.00 H new ATOM 0 HA MET A 13 -1.397 -5.927 1.289 1.00 0.00 H new ATOM 0 HB2 MET A 13 -3.952 -4.388 0.941 1.00 0.00 H new ATOM 0 HB3 MET A 13 -2.596 -4.372 -0.169 1.00 0.00 H new ATOM 0 HG2 MET A 13 -2.826 -6.828 -0.491 1.00 0.00 H new ATOM 0 HG3 MET A 13 -4.174 -6.852 0.628 1.00 0.00 H new ATOM 0 HE1 MET A 13 -5.923 -7.544 -2.795 1.00 0.00 H new ATOM 0 HE2 MET A 13 -4.320 -8.102 -2.260 1.00 0.00 H new ATOM 0 HE3 MET A 13 -5.684 -8.087 -1.118 1.00 0.00 H new ATOM 182 N CYS A 14 -0.216 -3.826 1.973 1.00 0.00 N ATOM 183 CA CYS A 14 0.591 -2.791 2.601 1.00 0.00 C ATOM 184 C CYS A 14 0.419 -1.500 1.822 1.00 0.00 C ATOM 185 O CYS A 14 0.411 -1.533 0.591 1.00 0.00 O ATOM 186 CB CYS A 14 2.077 -3.156 2.580 1.00 0.00 C ATOM 187 SG CYS A 14 2.600 -4.603 3.530 1.00 0.00 S ATOM 0 H CYS A 14 0.276 -4.356 1.254 1.00 0.00 H new ATOM 0 HA CYS A 14 0.264 -2.684 3.635 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.369 -3.313 1.542 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.639 -2.295 2.943 1.00 0.00 H new ATOM 192 N CYS A 15 0.336 -0.366 2.524 1.00 0.00 N ATOM 193 CA CYS A 15 0.375 0.943 1.890 1.00 0.00 C ATOM 194 C CYS A 15 1.779 1.238 1.375 1.00 0.00 C ATOM 195 O CYS A 15 2.748 1.321 2.135 1.00 0.00 O ATOM 196 CB CYS A 15 -0.175 2.059 2.785 1.00 0.00 C ATOM 197 SG CYS A 15 -1.835 1.753 3.432 1.00 0.00 S ATOM 0 H CYS A 15 0.241 -0.335 3.539 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.298 0.915 1.033 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.507 2.204 3.623 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.186 2.990 2.218 1.00 0.00 H new ATOM 202 N SER A 16 1.879 1.399 0.060 1.00 0.00 N ATOM 203 CA SER A 16 3.095 1.722 -0.654 1.00 0.00 C ATOM 204 C SER A 16 3.750 2.992 -0.107 1.00 0.00 C ATOM 205 O SER A 16 3.179 3.713 0.715 1.00 0.00 O ATOM 206 CB SER A 16 2.743 1.921 -2.129 1.00 0.00 C ATOM 207 OG SER A 16 1.929 3.064 -2.234 1.00 0.00 O ATOM 0 H SER A 16 1.074 1.302 -0.559 1.00 0.00 H new ATOM 0 HA SER A 16 3.807 0.906 -0.528 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.649 2.043 -2.723 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.222 1.046 -2.517 1.00 0.00 H new ATOM 0 HG SER A 16 1.540 3.270 -1.358 1.00 0.00 H new ATOM 213 N GLN A 17 4.945 3.287 -0.605 1.00 0.00 N ATOM 214 CA GLN A 17 5.593 4.571 -0.399 1.00 0.00 C ATOM 215 C GLN A 17 4.786 5.720 -1.030 1.00 0.00 C ATOM 216 O GLN A 17 4.885 6.860 -0.590 1.00 0.00 O ATOM 217 CB GLN A 17 7.071 4.519 -0.763 1.00 0.00 C ATOM 218 CG GLN A 17 7.258 4.232 -2.234 1.00 0.00 C ATOM 219 CD GLN A 17 7.243 2.742 -2.566 1.00 0.00 C ATOM 220 OE1 GLN A 17 6.184 2.174 -2.823 1.00 0.00 O ATOM 221 NE2 GLN A 17 8.388 2.076 -2.504 1.00 0.00 N ATOM 0 H GLN A 17 5.493 2.635 -1.167 1.00 0.00 H new ATOM 0 HA GLN A 17 5.593 4.802 0.666 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.544 5.468 -0.511 1.00 0.00 H new ATOM 0 HB3 GLN A 17 7.567 3.749 -0.173 1.00 0.00 H new ATOM 0 HG2 GLN A 17 6.469 4.730 -2.797 1.00 0.00 H new ATOM 0 HG3 GLN A 17 8.204 4.661 -2.563 1.00 0.00 H new ATOM 0 HE21 GLN A 17 9.254 2.570 -2.289 1.00 0.00 H new ATOM 0 HE22 GLN A 17 8.403 1.070 -2.671 1.00 0.00 H new ATOM 230 N PHE A 18 3.964 5.415 -2.041 1.00 0.00 N ATOM 231 CA PHE A 18 3.229 6.325 -2.862 1.00 0.00 C ATOM 232 C PHE A 18 1.799 6.552 -2.364 1.00 0.00 C ATOM 233 O PHE A 18 0.999 7.175 -3.056 1.00 0.00 O ATOM 234 CB PHE A 18 3.202 5.639 -4.208 1.00 0.00 C ATOM 235 CG PHE A 18 4.534 5.205 -4.794 1.00 0.00 C ATOM 236 CD1 PHE A 18 5.555 6.151 -5.008 1.00 0.00 C ATOM 237 CD2 PHE A 18 4.752 3.855 -5.129 1.00 0.00 C ATOM 238 CE1 PHE A 18 6.800 5.741 -5.516 1.00 0.00 C ATOM 239 CE2 PHE A 18 5.996 3.448 -5.641 1.00 0.00 C ATOM 240 CZ PHE A 18 7.024 4.389 -5.825 1.00 0.00 C ATOM 0 H PHE A 18 3.798 4.445 -2.309 1.00 0.00 H new ATOM 0 HA PHE A 18 3.688 7.314 -2.871 1.00 0.00 H new ATOM 0 HB2 PHE A 18 2.567 4.757 -4.125 1.00 0.00 H new ATOM 0 HB3 PHE A 18 2.723 6.311 -4.920 1.00 0.00 H new ATOM 0 HD1 PHE A 18 5.381 7.193 -4.782 1.00 0.00 H new ATOM 0 HD2 PHE A 18 3.962 3.131 -4.992 1.00 0.00 H new ATOM 0 HE1 PHE A 18 7.585 6.466 -5.669 1.00 0.00 H new ATOM 0 HE2 PHE A 18 6.162 2.411 -5.893 1.00 0.00 H new ATOM 0 HZ PHE A 18 7.985 4.073 -6.203 1.00 0.00 H new ATOM 250 N GLY A 19 1.444 5.981 -1.211 1.00 0.00 N ATOM 251 CA GLY A 19 0.109 6.027 -0.665 1.00 0.00 C ATOM 252 C GLY A 19 -0.912 5.202 -1.462 1.00 0.00 C ATOM 253 O GLY A 19 -2.113 5.280 -1.199 1.00 0.00 O ATOM 0 H GLY A 19 2.101 5.464 -0.626 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.133 5.664 0.363 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -0.224 7.064 -0.629 1.00 0.00 H new ATOM 257 N TYR A 20 -0.430 4.369 -2.391 1.00 0.00 N ATOM 258 CA TYR A 20 -1.191 3.313 -3.047 1.00 0.00 C ATOM 259 C TYR A 20 -0.948 2.069 -2.191 1.00 0.00 C ATOM 260 O TYR A 20 -0.464 2.204 -1.068 1.00 0.00 O ATOM 261 CB TYR A 20 -0.728 3.124 -4.502 1.00 0.00 C ATOM 262 CG TYR A 20 -1.064 4.219 -5.512 1.00 0.00 C ATOM 263 CD1 TYR A 20 -1.251 5.569 -5.141 1.00 0.00 C ATOM 264 CD2 TYR A 20 -1.235 3.855 -6.863 1.00 0.00 C ATOM 265 CE1 TYR A 20 -1.645 6.521 -6.096 1.00 0.00 C ATOM 266 CE2 TYR A 20 -1.657 4.801 -7.812 1.00 0.00 C ATOM 267 CZ TYR A 20 -1.885 6.131 -7.421 1.00 0.00 C ATOM 268 OH TYR A 20 -2.316 7.051 -8.330 1.00 0.00 O ATOM 0 H TYR A 20 0.536 4.418 -2.715 1.00 0.00 H new ATOM 0 HA TYR A 20 -2.254 3.542 -3.116 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.355 2.999 -4.494 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -1.154 2.190 -4.869 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -1.090 5.871 -4.117 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -1.040 2.839 -7.172 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -1.763 7.555 -5.809 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -1.806 4.506 -8.840 1.00 0.00 H new ATOM 0 HH TYR A 20 -2.433 6.619 -9.202 1.00 0.00 H new ATOM 278 N CYS A 21 -1.244 0.860 -2.669 1.00 0.00 N ATOM 279 CA CYS A 21 -1.143 -0.320 -1.812 1.00 0.00 C ATOM 280 C CYS A 21 -1.128 -1.628 -2.586 1.00 0.00 C ATOM 281 O CYS A 21 -1.588 -1.675 -3.731 1.00 0.00 O ATOM 282 CB CYS A 21 -2.279 -0.335 -0.775 1.00 0.00 C ATOM 283 SG CYS A 21 -3.464 -1.699 -0.836 1.00 0.00 S ATOM 0 H CYS A 21 -1.549 0.674 -3.624 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.182 -0.244 -1.304 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.826 -0.330 0.217 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.836 0.596 -0.876 1.00 0.00 H new ATOM 288 N GLY A 22 -0.633 -2.683 -1.931 1.00 0.00 N ATOM 289 CA GLY A 22 -0.658 -4.052 -2.374 1.00 0.00 C ATOM 290 C GLY A 22 0.154 -4.860 -1.365 1.00 0.00 C ATOM 291 O GLY A 22 0.932 -4.315 -0.582 1.00 0.00 O ATOM 0 H GLY A 22 -0.180 -2.581 -1.023 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -1.682 -4.421 -2.430 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.232 -4.142 -3.373 1.00 0.00 H new ATOM 295 N LYS A 23 -0.039 -6.169 -1.370 1.00 0.00 N ATOM 296 CA LYS A 23 0.721 -7.101 -0.550 1.00 0.00 C ATOM 297 C LYS A 23 2.029 -7.431 -1.277 1.00 0.00 C ATOM 298 O LYS A 23 2.147 -8.492 -1.885 1.00 0.00 O ATOM 299 CB LYS A 23 -0.130 -8.356 -0.283 1.00 0.00 C ATOM 300 CG LYS A 23 0.538 -9.338 0.694 1.00 0.00 C ATOM 301 CD LYS A 23 -0.161 -10.709 0.696 1.00 0.00 C ATOM 302 CE LYS A 23 -1.667 -10.652 0.992 1.00 0.00 C ATOM 303 NZ LYS A 23 -1.958 -10.044 2.304 1.00 0.00 N ATOM 0 H LYS A 23 -0.741 -6.623 -1.955 1.00 0.00 H new ATOM 0 HA LYS A 23 0.969 -6.664 0.417 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -1.097 -8.054 0.119 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -0.322 -8.866 -1.227 1.00 0.00 H new ATOM 0 HG2 LYS A 23 1.586 -9.465 0.422 1.00 0.00 H new ATOM 0 HG3 LYS A 23 0.519 -8.919 1.700 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -0.011 -11.181 -0.275 1.00 0.00 H new ATOM 0 HD3 LYS A 23 0.319 -11.347 1.438 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -2.167 -10.080 0.210 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -2.079 -11.661 0.962 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -2.987 -9.966 2.430 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -1.561 -10.640 3.058 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -1.531 -9.097 2.350 1.00 0.00 H new ATOM 317 N GLY A 24 3.024 -6.542 -1.211 1.00 0.00 N ATOM 318 CA GLY A 24 4.356 -6.872 -1.682 1.00 0.00 C ATOM 319 C GLY A 24 5.405 -5.876 -1.196 1.00 0.00 C ATOM 320 O GLY A 24 5.069 -4.765 -0.781 1.00 0.00 O ATOM 0 H GLY A 24 2.926 -5.598 -0.838 1.00 0.00 H new ATOM 0 HA2 GLY A 24 4.622 -7.872 -1.341 1.00 0.00 H new ATOM 0 HA3 GLY A 24 4.358 -6.896 -2.772 1.00 0.00 H new ATOM 324 N PRO A 25 6.684 -6.274 -1.260 1.00 0.00 N ATOM 325 CA PRO A 25 7.796 -5.575 -0.636 1.00 0.00 C ATOM 326 C PRO A 25 8.055 -4.223 -1.297 1.00 0.00 C ATOM 327 O PRO A 25 8.384 -3.263 -0.604 1.00 0.00 O ATOM 328 CB PRO A 25 8.991 -6.525 -0.755 1.00 0.00 C ATOM 329 CG PRO A 25 8.667 -7.375 -1.984 1.00 0.00 C ATOM 330 CD PRO A 25 7.139 -7.456 -1.973 1.00 0.00 C ATOM 0 HA PRO A 25 7.590 -5.335 0.407 1.00 0.00 H new ATOM 0 HB2 PRO A 25 9.925 -5.978 -0.883 1.00 0.00 H new ATOM 0 HB3 PRO A 25 9.102 -7.140 0.138 1.00 0.00 H new ATOM 0 HG2 PRO A 25 9.037 -6.914 -2.899 1.00 0.00 H new ATOM 0 HG3 PRO A 25 9.121 -8.364 -1.919 1.00 0.00 H new ATOM 0 HD2 PRO A 25 6.741 -7.478 -2.988 1.00 0.00 H new ATOM 0 HD3 PRO A 25 6.799 -8.366 -1.478 1.00 0.00 H new ATOM 338 N LYS A 26 7.864 -4.147 -2.621 1.00 0.00 N ATOM 339 CA LYS A 26 7.950 -2.920 -3.409 1.00 0.00 C ATOM 340 C LYS A 26 7.243 -1.762 -2.704 1.00 0.00 C ATOM 341 O LYS A 26 7.732 -0.635 -2.704 1.00 0.00 O ATOM 342 CB LYS A 26 7.302 -3.150 -4.786 1.00 0.00 C ATOM 343 CG LYS A 26 8.143 -4.093 -5.660 1.00 0.00 C ATOM 344 CD LYS A 26 7.428 -4.473 -6.968 1.00 0.00 C ATOM 345 CE LYS A 26 7.038 -3.285 -7.862 1.00 0.00 C ATOM 346 NZ LYS A 26 8.196 -2.447 -8.235 1.00 0.00 N ATOM 0 H LYS A 26 7.639 -4.966 -3.186 1.00 0.00 H new ATOM 0 HA LYS A 26 9.002 -2.661 -3.527 1.00 0.00 H new ATOM 0 HB2 LYS A 26 6.305 -3.570 -4.653 1.00 0.00 H new ATOM 0 HB3 LYS A 26 7.180 -2.194 -5.295 1.00 0.00 H new ATOM 0 HG2 LYS A 26 9.094 -3.615 -5.895 1.00 0.00 H new ATOM 0 HG3 LYS A 26 8.371 -4.998 -5.098 1.00 0.00 H new ATOM 0 HD2 LYS A 26 8.075 -5.140 -7.538 1.00 0.00 H new ATOM 0 HD3 LYS A 26 6.527 -5.035 -6.722 1.00 0.00 H new ATOM 0 HE2 LYS A 26 6.559 -3.659 -8.767 1.00 0.00 H new ATOM 0 HE3 LYS A 26 6.303 -2.671 -7.342 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 7.877 -1.662 -8.837 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 8.640 -2.066 -7.375 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 8.888 -3.023 -8.756 1.00 0.00 H new ATOM 360 N TYR A 27 6.075 -2.060 -2.136 1.00 0.00 N ATOM 361 CA TYR A 27 5.214 -1.121 -1.456 1.00 0.00 C ATOM 362 C TYR A 27 5.493 -1.134 0.041 1.00 0.00 C ATOM 363 O TYR A 27 5.627 -0.089 0.682 1.00 0.00 O ATOM 364 CB TYR A 27 3.784 -1.601 -1.695 1.00 0.00 C ATOM 365 CG TYR A 27 3.243 -1.483 -3.112 1.00 0.00 C ATOM 366 CD1 TYR A 27 3.728 -0.526 -4.029 1.00 0.00 C ATOM 367 CD2 TYR A 27 2.193 -2.331 -3.502 1.00 0.00 C ATOM 368 CE1 TYR A 27 3.051 -0.306 -5.242 1.00 0.00 C ATOM 369 CE2 TYR A 27 1.528 -2.124 -4.722 1.00 0.00 C ATOM 370 CZ TYR A 27 1.926 -1.081 -5.568 1.00 0.00 C ATOM 371 OH TYR A 27 1.215 -0.825 -6.703 1.00 0.00 O ATOM 0 H TYR A 27 5.696 -3.007 -2.143 1.00 0.00 H new ATOM 0 HA TYR A 27 5.377 -0.109 -1.826 1.00 0.00 H new ATOM 0 HB2 TYR A 27 3.723 -2.647 -1.395 1.00 0.00 H new ATOM 0 HB3 TYR A 27 3.124 -1.041 -1.033 1.00 0.00 H new ATOM 0 HD1 TYR A 27 4.620 0.038 -3.799 1.00 0.00 H new ATOM 0 HD2 TYR A 27 1.895 -3.147 -2.860 1.00 0.00 H new ATOM 0 HE1 TYR A 27 3.396 0.458 -5.922 1.00 0.00 H new ATOM 0 HE2 TYR A 27 0.710 -2.769 -5.008 1.00 0.00 H new ATOM 0 HH TYR A 27 0.470 -1.458 -6.772 1.00 0.00 H new ATOM 381 N CYS A 28 5.497 -2.336 0.608 1.00 0.00 N ATOM 382 CA CYS A 28 5.551 -2.511 2.048 1.00 0.00 C ATOM 383 C CYS A 28 6.832 -1.922 2.625 1.00 0.00 C ATOM 384 O CYS A 28 6.777 -1.164 3.595 1.00 0.00 O ATOM 385 CB CYS A 28 5.369 -3.980 2.445 1.00 0.00 C ATOM 386 SG CYS A 28 4.566 -4.131 4.054 1.00 0.00 S ATOM 0 H CYS A 28 5.463 -3.209 0.082 1.00 0.00 H new ATOM 0 HA CYS A 28 4.715 -1.960 2.480 1.00 0.00 H new ATOM 0 HB2 CYS A 28 4.773 -4.492 1.689 1.00 0.00 H new ATOM 0 HB3 CYS A 28 6.340 -4.474 2.473 1.00 0.00 H new