USER MOD reduce.3.24.130724 H: found=0, std=0, add=240, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 242 hydrogens (2 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 1 ALA N :NH3+ -114:sc= -0.691 (180deg=-2.69!) USER MOD Single : A 7 THR OG1 : rot -29:sc= 0.565 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 CYS SG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 ASN :FLIP amide:sc= -2.49 F(o=-3.8!,f=-2.5) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 21.820 9.797 -0.813 1.00 0.00 N ATOM 2 CA ALA A 1 22.599 8.612 -0.358 1.00 0.00 C ATOM 3 C ALA A 1 21.732 7.344 -0.478 1.00 0.00 C ATOM 4 O ALA A 1 21.339 6.787 0.528 1.00 0.00 O ATOM 5 CB ALA A 1 23.009 8.809 1.104 1.00 0.00 C ATOM 0 H1 ALA A 1 22.249 10.183 -1.678 1.00 0.00 H new ATOM 0 H2 ALA A 1 20.839 9.513 -1.010 1.00 0.00 H new ATOM 0 H3 ALA A 1 21.827 10.523 -0.069 1.00 0.00 H new ATOM 0 HA ALA A 1 23.488 8.502 -0.979 1.00 0.00 H new ATOM 0 HB1 ALA A 1 23.580 7.944 1.442 1.00 0.00 H new ATOM 0 HB2 ALA A 1 23.623 9.705 1.192 1.00 0.00 H new ATOM 0 HB3 ALA A 1 22.117 8.918 1.721 1.00 0.00 H new ATOM 13 N PRO A 2 21.448 6.913 -1.696 1.00 0.00 N ATOM 14 CA PRO A 2 20.621 5.707 -1.903 1.00 0.00 C ATOM 15 C PRO A 2 21.344 4.480 -1.321 1.00 0.00 C ATOM 16 O PRO A 2 20.850 3.372 -1.379 1.00 0.00 O ATOM 17 CB PRO A 2 20.438 5.601 -3.446 1.00 0.00 C ATOM 18 CG PRO A 2 21.218 6.794 -4.092 1.00 0.00 C ATOM 19 CD PRO A 2 21.912 7.573 -2.943 1.00 0.00 C ATOM 0 HA PRO A 2 19.654 5.759 -1.402 1.00 0.00 H new ATOM 0 HB2 PRO A 2 20.820 4.649 -3.813 1.00 0.00 H new ATOM 0 HB3 PRO A 2 19.382 5.644 -3.711 1.00 0.00 H new ATOM 0 HG2 PRO A 2 21.955 6.428 -4.807 1.00 0.00 H new ATOM 0 HG3 PRO A 2 20.537 7.445 -4.641 1.00 0.00 H new ATOM 0 HD2 PRO A 2 22.997 7.526 -3.034 1.00 0.00 H new ATOM 0 HD3 PRO A 2 21.636 8.627 -2.958 1.00 0.00 H new ATOM 27 N GLY A 3 22.509 4.675 -0.762 1.00 0.00 N ATOM 28 CA GLY A 3 23.267 3.528 -0.178 1.00 0.00 C ATOM 29 C GLY A 3 22.633 3.113 1.153 1.00 0.00 C ATOM 30 O GLY A 3 23.271 2.508 1.991 1.00 0.00 O ATOM 0 H GLY A 3 22.970 5.582 -0.684 1.00 0.00 H new ATOM 0 HA2 GLY A 3 23.263 2.687 -0.871 1.00 0.00 H new ATOM 0 HA3 GLY A 3 24.309 3.809 -0.023 1.00 0.00 H new ATOM 34 N ALA A 4 21.381 3.433 1.356 1.00 0.00 N ATOM 35 CA ALA A 4 20.705 3.055 2.633 1.00 0.00 C ATOM 36 C ALA A 4 20.343 1.568 2.601 1.00 0.00 C ATOM 37 O ALA A 4 20.052 0.970 3.618 1.00 0.00 O ATOM 38 CB ALA A 4 19.428 3.884 2.793 1.00 0.00 C ATOM 0 H ALA A 4 20.797 3.941 0.691 1.00 0.00 H new ATOM 0 HA ALA A 4 21.376 3.247 3.470 1.00 0.00 H new ATOM 0 HB1 ALA A 4 18.931 3.611 3.724 1.00 0.00 H new ATOM 0 HB2 ALA A 4 19.682 4.944 2.814 1.00 0.00 H new ATOM 0 HB3 ALA A 4 18.760 3.688 1.954 1.00 0.00 H new ATOM 44 N LEU A 5 20.356 0.970 1.440 1.00 0.00 N ATOM 45 CA LEU A 5 20.010 -0.480 1.337 1.00 0.00 C ATOM 46 C LEU A 5 18.630 -0.737 1.977 1.00 0.00 C ATOM 47 O LEU A 5 18.553 -1.383 3.004 1.00 0.00 O ATOM 48 CB LEU A 5 21.080 -1.316 2.064 1.00 0.00 C ATOM 49 CG LEU A 5 22.488 -0.839 1.679 1.00 0.00 C ATOM 50 CD1 LEU A 5 23.524 -1.725 2.383 1.00 0.00 C ATOM 51 CD2 LEU A 5 22.686 -0.928 0.150 1.00 0.00 C ATOM 0 H LEU A 5 20.591 1.422 0.557 1.00 0.00 H new ATOM 0 HA LEU A 5 19.975 -0.767 0.286 1.00 0.00 H new ATOM 0 HB2 LEU A 5 20.944 -1.234 3.142 1.00 0.00 H new ATOM 0 HB3 LEU A 5 20.964 -2.369 1.808 1.00 0.00 H new ATOM 0 HG LEU A 5 22.612 0.199 1.987 1.00 0.00 H new ATOM 0 HD11 LEU A 5 24.528 -1.394 2.116 1.00 0.00 H new ATOM 0 HD12 LEU A 5 23.393 -1.651 3.463 1.00 0.00 H new ATOM 0 HD13 LEU A 5 23.389 -2.761 2.072 1.00 0.00 H new ATOM 0 HD21 LEU A 5 23.689 -0.587 -0.108 1.00 0.00 H new ATOM 0 HD22 LEU A 5 22.560 -1.961 -0.174 1.00 0.00 H new ATOM 0 HD23 LEU A 5 21.949 -0.299 -0.350 1.00 0.00 H new ATOM 63 N PRO A 6 17.568 -0.233 1.368 1.00 0.00 N ATOM 64 CA PRO A 6 16.212 -0.432 1.916 1.00 0.00 C ATOM 65 C PRO A 6 15.876 -1.934 1.924 1.00 0.00 C ATOM 66 O PRO A 6 16.669 -2.758 1.516 1.00 0.00 O ATOM 67 CB PRO A 6 15.270 0.371 0.973 1.00 0.00 C ATOM 68 CG PRO A 6 16.164 1.026 -0.131 1.00 0.00 C ATOM 69 CD PRO A 6 17.625 0.561 0.115 1.00 0.00 C ATOM 0 HA PRO A 6 16.111 -0.088 2.945 1.00 0.00 H new ATOM 0 HB2 PRO A 6 14.525 -0.286 0.524 1.00 0.00 H new ATOM 0 HB3 PRO A 6 14.728 1.134 1.531 1.00 0.00 H new ATOM 0 HG2 PRO A 6 15.828 0.726 -1.124 1.00 0.00 H new ATOM 0 HG3 PRO A 6 16.095 2.113 -0.086 1.00 0.00 H new ATOM 0 HD2 PRO A 6 17.994 -0.039 -0.717 1.00 0.00 H new ATOM 0 HD3 PRO A 6 18.298 1.412 0.217 1.00 0.00 H new ATOM 77 N THR A 7 14.705 -2.288 2.388 1.00 0.00 N ATOM 78 CA THR A 7 14.313 -3.730 2.426 1.00 0.00 C ATOM 79 C THR A 7 12.804 -3.850 2.663 1.00 0.00 C ATOM 80 O THR A 7 12.136 -4.661 2.054 1.00 0.00 O ATOM 81 CB THR A 7 15.060 -4.431 3.568 1.00 0.00 C ATOM 82 OG1 THR A 7 16.456 -4.220 3.424 1.00 0.00 O ATOM 83 CG2 THR A 7 14.764 -5.933 3.532 1.00 0.00 C ATOM 0 H THR A 7 14.002 -1.640 2.743 1.00 0.00 H new ATOM 0 HA THR A 7 14.569 -4.197 1.475 1.00 0.00 H new ATOM 0 HB THR A 7 14.727 -4.020 4.521 1.00 0.00 H new ATOM 0 HG1 THR A 7 16.673 -4.102 2.476 1.00 0.00 H new ATOM 0 HG21 THR A 7 15.296 -6.428 4.344 1.00 0.00 H new ATOM 0 HG22 THR A 7 13.692 -6.096 3.648 1.00 0.00 H new ATOM 0 HG23 THR A 7 15.093 -6.346 2.578 1.00 0.00 H new ATOM 91 N TYR A 8 12.263 -3.050 3.551 1.00 0.00 N ATOM 92 CA TYR A 8 10.794 -3.103 3.852 1.00 0.00 C ATOM 93 C TYR A 8 10.068 -2.038 3.020 1.00 0.00 C ATOM 94 O TYR A 8 8.943 -1.678 3.296 1.00 0.00 O ATOM 95 CB TYR A 8 10.589 -2.818 5.346 1.00 0.00 C ATOM 96 CG TYR A 8 11.455 -1.639 5.750 1.00 0.00 C ATOM 97 CD1 TYR A 8 11.047 -0.337 5.436 1.00 0.00 C ATOM 98 CD2 TYR A 8 12.668 -1.846 6.427 1.00 0.00 C ATOM 99 CE1 TYR A 8 11.844 0.755 5.798 1.00 0.00 C ATOM 100 CE2 TYR A 8 13.463 -0.753 6.789 1.00 0.00 C ATOM 101 CZ TYR A 8 13.053 0.547 6.474 1.00 0.00 C ATOM 102 OH TYR A 8 13.838 1.624 6.830 1.00 0.00 O ATOM 0 H TYR A 8 12.782 -2.354 4.087 1.00 0.00 H new ATOM 0 HA TYR A 8 10.394 -4.086 3.604 1.00 0.00 H new ATOM 0 HB2 TYR A 8 9.540 -2.600 5.547 1.00 0.00 H new ATOM 0 HB3 TYR A 8 10.851 -3.696 5.936 1.00 0.00 H new ATOM 0 HD1 TYR A 8 10.116 -0.175 4.914 1.00 0.00 H new ATOM 0 HD2 TYR A 8 12.987 -2.849 6.668 1.00 0.00 H new ATOM 0 HE1 TYR A 8 11.527 1.759 5.556 1.00 0.00 H new ATOM 0 HE2 TYR A 8 14.394 -0.913 7.312 1.00 0.00 H new ATOM 0 HH TYR A 8 14.641 1.305 7.293 1.00 0.00 H new ATOM 112 N TRP A 9 10.709 -1.528 2.009 1.00 0.00 N ATOM 113 CA TRP A 9 10.072 -0.483 1.154 1.00 0.00 C ATOM 114 C TRP A 9 8.949 -1.086 0.265 1.00 0.00 C ATOM 115 O TRP A 9 7.914 -0.468 0.119 1.00 0.00 O ATOM 116 CB TRP A 9 11.172 0.182 0.268 1.00 0.00 C ATOM 117 CG TRP A 9 11.211 1.666 0.491 1.00 0.00 C ATOM 118 CD1 TRP A 9 11.789 2.272 1.549 1.00 0.00 C ATOM 119 CD2 TRP A 9 10.651 2.724 -0.331 1.00 0.00 C ATOM 120 NE1 TRP A 9 11.631 3.642 1.418 1.00 0.00 N ATOM 121 CE2 TRP A 9 10.937 3.967 0.279 1.00 0.00 C ATOM 122 CE3 TRP A 9 9.935 2.728 -1.537 1.00 0.00 C ATOM 123 CZ2 TRP A 9 10.530 5.170 -0.284 1.00 0.00 C ATOM 124 CZ3 TRP A 9 9.519 3.942 -2.110 1.00 0.00 C ATOM 125 CH2 TRP A 9 9.820 5.160 -1.482 1.00 0.00 C ATOM 0 H TRP A 9 11.655 -1.790 1.733 1.00 0.00 H new ATOM 0 HA TRP A 9 9.609 0.267 1.796 1.00 0.00 H new ATOM 0 HB2 TRP A 9 12.145 -0.251 0.502 1.00 0.00 H new ATOM 0 HB3 TRP A 9 10.974 -0.027 -0.783 1.00 0.00 H new ATOM 0 HD1 TRP A 9 12.292 1.772 2.363 1.00 0.00 H new ATOM 0 HE1 TRP A 9 11.987 4.326 2.086 1.00 0.00 H new ATOM 0 HE3 TRP A 9 9.702 1.794 -2.027 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 10.762 6.105 0.203 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 8.965 3.937 -3.037 1.00 0.00 H new ATOM 0 HH2 TRP A 9 9.501 6.090 -1.928 1.00 0.00 H new ATOM 136 N PRO A 10 9.178 -2.239 -0.343 1.00 0.00 N ATOM 137 CA PRO A 10 8.171 -2.843 -1.243 1.00 0.00 C ATOM 138 C PRO A 10 6.800 -2.987 -0.556 1.00 0.00 C ATOM 139 O PRO A 10 5.784 -2.678 -1.147 1.00 0.00 O ATOM 140 CB PRO A 10 8.781 -4.212 -1.651 1.00 0.00 C ATOM 141 CG PRO A 10 10.289 -4.151 -1.262 1.00 0.00 C ATOM 142 CD PRO A 10 10.422 -3.035 -0.199 1.00 0.00 C ATOM 0 HA PRO A 10 7.969 -2.220 -2.114 1.00 0.00 H new ATOM 0 HB2 PRO A 10 8.279 -5.031 -1.135 1.00 0.00 H new ATOM 0 HB3 PRO A 10 8.662 -4.388 -2.720 1.00 0.00 H new ATOM 0 HG2 PRO A 10 10.626 -5.108 -0.864 1.00 0.00 H new ATOM 0 HG3 PRO A 10 10.906 -3.933 -2.133 1.00 0.00 H new ATOM 0 HD2 PRO A 10 10.514 -3.451 0.804 1.00 0.00 H new ATOM 0 HD3 PRO A 10 11.307 -2.424 -0.373 1.00 0.00 H new ATOM 150 N TRP A 11 6.744 -3.444 0.674 1.00 0.00 N ATOM 151 CA TRP A 11 5.411 -3.580 1.336 1.00 0.00 C ATOM 152 C TRP A 11 4.867 -2.172 1.633 1.00 0.00 C ATOM 153 O TRP A 11 3.680 -1.934 1.592 1.00 0.00 O ATOM 154 CB TRP A 11 5.546 -4.417 2.637 1.00 0.00 C ATOM 155 CG TRP A 11 5.902 -3.535 3.786 1.00 0.00 C ATOM 156 CD1 TRP A 11 7.137 -3.361 4.294 1.00 0.00 C ATOM 157 CD2 TRP A 11 5.015 -2.684 4.552 1.00 0.00 C ATOM 158 NE1 TRP A 11 7.065 -2.442 5.322 1.00 0.00 N ATOM 159 CE2 TRP A 11 5.770 -2.000 5.523 1.00 0.00 C ATOM 160 CE3 TRP A 11 3.634 -2.445 4.493 1.00 0.00 C ATOM 161 CZ2 TRP A 11 5.172 -1.102 6.407 1.00 0.00 C ATOM 162 CZ3 TRP A 11 3.034 -1.546 5.382 1.00 0.00 C ATOM 163 CH2 TRP A 11 3.801 -0.875 6.337 1.00 0.00 C ATOM 0 H TRP A 11 7.548 -3.723 1.237 1.00 0.00 H new ATOM 0 HA TRP A 11 4.714 -4.101 0.680 1.00 0.00 H new ATOM 0 HB2 TRP A 11 4.609 -4.934 2.844 1.00 0.00 H new ATOM 0 HB3 TRP A 11 6.311 -5.183 2.507 1.00 0.00 H new ATOM 0 HD1 TRP A 11 8.034 -3.857 3.954 1.00 0.00 H new ATOM 0 HE1 TRP A 11 7.868 -2.128 5.866 1.00 0.00 H new ATOM 0 HE3 TRP A 11 3.031 -2.957 3.758 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 5.770 -0.585 7.143 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 1.970 -1.370 5.329 1.00 0.00 H new ATOM 0 HH2 TRP A 11 3.331 -0.182 7.019 1.00 0.00 H new ATOM 174 N LEU A 12 5.741 -1.247 1.947 1.00 0.00 N ATOM 175 CA LEU A 12 5.291 0.142 2.264 1.00 0.00 C ATOM 176 C LEU A 12 4.781 0.818 0.993 1.00 0.00 C ATOM 177 O LEU A 12 3.695 1.360 0.965 1.00 0.00 O ATOM 178 CB LEU A 12 6.466 0.944 2.858 1.00 0.00 C ATOM 179 CG LEU A 12 6.016 2.399 3.243 1.00 0.00 C ATOM 180 CD1 LEU A 12 6.663 2.827 4.569 1.00 0.00 C ATOM 181 CD2 LEU A 12 6.432 3.411 2.157 1.00 0.00 C ATOM 0 H LEU A 12 6.749 -1.396 1.997 1.00 0.00 H new ATOM 0 HA LEU A 12 4.483 0.105 2.994 1.00 0.00 H new ATOM 0 HB2 LEU A 12 6.851 0.433 3.741 1.00 0.00 H new ATOM 0 HB3 LEU A 12 7.281 0.991 2.136 1.00 0.00 H new ATOM 0 HG LEU A 12 4.930 2.389 3.339 1.00 0.00 H new ATOM 0 HD11 LEU A 12 6.341 3.837 4.822 1.00 0.00 H new ATOM 0 HD12 LEU A 12 6.360 2.141 5.360 1.00 0.00 H new ATOM 0 HD13 LEU A 12 7.748 2.807 4.468 1.00 0.00 H new ATOM 0 HD21 LEU A 12 6.109 4.410 2.448 1.00 0.00 H new ATOM 0 HD22 LEU A 12 7.516 3.399 2.044 1.00 0.00 H new ATOM 0 HD23 LEU A 12 5.966 3.140 1.210 1.00 0.00 H new ATOM 193 N CYS A 13 5.545 0.784 -0.069 1.00 0.00 N ATOM 194 CA CYS A 13 5.078 1.418 -1.338 1.00 0.00 C ATOM 195 C CYS A 13 3.724 0.815 -1.709 1.00 0.00 C ATOM 196 O CYS A 13 2.796 1.507 -2.084 1.00 0.00 O ATOM 197 CB CYS A 13 6.088 1.143 -2.453 1.00 0.00 C ATOM 198 SG CYS A 13 5.576 2.012 -3.957 1.00 0.00 S ATOM 0 H CYS A 13 6.466 0.348 -0.112 1.00 0.00 H new ATOM 0 HA CYS A 13 4.984 2.496 -1.206 1.00 0.00 H new ATOM 0 HB2 CYS A 13 7.081 1.474 -2.149 1.00 0.00 H new ATOM 0 HB3 CYS A 13 6.153 0.072 -2.643 1.00 0.00 H new ATOM 0 HG CYS A 13 6.435 1.781 -4.905 1.00 0.00 H new ATOM 204 N ALA A 14 3.603 -0.477 -1.577 1.00 0.00 N ATOM 205 CA ALA A 14 2.310 -1.137 -1.888 1.00 0.00 C ATOM 206 C ALA A 14 1.276 -0.687 -0.856 1.00 0.00 C ATOM 207 O ALA A 14 0.133 -0.466 -1.169 1.00 0.00 O ATOM 208 CB ALA A 14 2.481 -2.657 -1.814 1.00 0.00 C ATOM 0 H ALA A 14 4.346 -1.103 -1.267 1.00 0.00 H new ATOM 0 HA ALA A 14 1.981 -0.864 -2.891 1.00 0.00 H new ATOM 0 HB1 ALA A 14 1.532 -3.141 -2.042 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.233 -2.974 -2.536 1.00 0.00 H new ATOM 0 HB3 ALA A 14 2.800 -2.939 -0.811 1.00 0.00 H new ATOM 214 N ALA A 15 1.680 -0.544 0.375 1.00 0.00 N ATOM 215 CA ALA A 15 0.726 -0.105 1.431 1.00 0.00 C ATOM 216 C ALA A 15 0.155 1.266 1.062 1.00 0.00 C ATOM 217 O ALA A 15 -0.952 1.611 1.426 1.00 0.00 O ATOM 218 CB ALA A 15 1.457 -0.017 2.776 1.00 0.00 C ATOM 0 H ALA A 15 2.633 -0.713 0.696 1.00 0.00 H new ATOM 0 HA ALA A 15 -0.088 -0.825 1.511 1.00 0.00 H new ATOM 0 HB1 ALA A 15 0.759 0.304 3.549 1.00 0.00 H new ATOM 0 HB2 ALA A 15 1.861 -0.996 3.035 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.272 0.703 2.701 1.00 0.00 H new ATOM 224 N ALA A 16 0.912 2.055 0.350 1.00 0.00 N ATOM 225 CA ALA A 16 0.431 3.413 -0.040 1.00 0.00 C ATOM 226 C ALA A 16 -0.699 3.299 -1.068 1.00 0.00 C ATOM 227 O ALA A 16 -1.773 3.833 -0.880 1.00 0.00 O ATOM 228 CB ALA A 16 1.592 4.205 -0.646 1.00 0.00 C ATOM 0 H ALA A 16 1.847 1.817 0.020 1.00 0.00 H new ATOM 0 HA ALA A 16 0.054 3.926 0.845 1.00 0.00 H new ATOM 0 HB1 ALA A 16 1.245 5.198 -0.932 1.00 0.00 H new ATOM 0 HB2 ALA A 16 2.392 4.298 0.089 1.00 0.00 H new ATOM 0 HB3 ALA A 16 1.967 3.684 -1.527 1.00 0.00 H new ATOM 234 N GLN A 17 -0.469 2.612 -2.156 1.00 0.00 N ATOM 235 CA GLN A 17 -1.542 2.477 -3.190 1.00 0.00 C ATOM 236 C GLN A 17 -2.655 1.581 -2.649 1.00 0.00 C ATOM 237 O GLN A 17 -3.824 1.889 -2.761 1.00 0.00 O ATOM 238 CB GLN A 17 -0.956 1.857 -4.459 1.00 0.00 C ATOM 239 CG GLN A 17 0.169 2.749 -4.990 1.00 0.00 C ATOM 240 CD GLN A 17 0.859 2.055 -6.167 1.00 0.00 C ATOM 241 OE1 GLN A 17 0.784 2.517 -7.288 1.00 0.00 O ATOM 242 NE2 GLN A 17 1.534 0.959 -5.955 1.00 0.00 N ATOM 0 H GLN A 17 0.409 2.141 -2.374 1.00 0.00 H new ATOM 0 HA GLN A 17 -1.948 3.461 -3.425 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -0.573 0.859 -4.246 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -1.734 1.745 -5.215 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -0.234 3.711 -5.307 1.00 0.00 H new ATOM 0 HG3 GLN A 17 0.891 2.951 -4.199 1.00 0.00 H new ATOM 0 HE21 GLN A 17 1.596 0.572 -5.013 1.00 0.00 H new ATOM 0 HE22 GLN A 17 2.000 0.489 -6.731 1.00 0.00 H new ATOM 251 N VAL A 18 -2.297 0.479 -2.052 1.00 0.00 N ATOM 252 CA VAL A 18 -3.324 -0.441 -1.484 1.00 0.00 C ATOM 253 C VAL A 18 -4.224 0.356 -0.528 1.00 0.00 C ATOM 254 O VAL A 18 -5.394 0.068 -0.376 1.00 0.00 O ATOM 255 CB VAL A 18 -2.610 -1.590 -0.738 1.00 0.00 C ATOM 256 CG1 VAL A 18 -3.624 -2.425 0.067 1.00 0.00 C ATOM 257 CG2 VAL A 18 -1.903 -2.496 -1.762 1.00 0.00 C ATOM 0 H VAL A 18 -1.331 0.173 -1.932 1.00 0.00 H new ATOM 0 HA VAL A 18 -3.940 -0.869 -2.275 1.00 0.00 H new ATOM 0 HB VAL A 18 -1.881 -1.164 -0.048 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -3.103 -3.230 0.586 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -4.123 -1.787 0.796 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -4.365 -2.850 -0.610 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -1.397 -3.309 -1.241 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -2.639 -2.910 -2.451 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -1.171 -1.912 -2.320 1.00 0.00 H new ATOM 267 N ALA A 19 -3.685 1.366 0.104 1.00 0.00 N ATOM 268 CA ALA A 19 -4.506 2.192 1.031 1.00 0.00 C ATOM 269 C ALA A 19 -5.468 3.054 0.211 1.00 0.00 C ATOM 270 O ALA A 19 -6.582 3.316 0.617 1.00 0.00 O ATOM 271 CB ALA A 19 -3.590 3.095 1.861 1.00 0.00 C ATOM 0 H ALA A 19 -2.710 1.653 0.016 1.00 0.00 H new ATOM 0 HA ALA A 19 -5.071 1.543 1.700 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -4.192 3.699 2.539 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.899 2.480 2.439 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -3.025 3.749 1.197 1.00 0.00 H new ATOM 277 N ALA A 20 -5.044 3.502 -0.943 1.00 0.00 N ATOM 278 CA ALA A 20 -5.936 4.348 -1.789 1.00 0.00 C ATOM 279 C ALA A 20 -7.074 3.493 -2.352 1.00 0.00 C ATOM 280 O ALA A 20 -8.233 3.840 -2.247 1.00 0.00 O ATOM 281 CB ALA A 20 -5.126 4.942 -2.944 1.00 0.00 C ATOM 0 H ALA A 20 -4.120 3.319 -1.335 1.00 0.00 H new ATOM 0 HA ALA A 20 -6.354 5.152 -1.183 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -5.775 5.560 -3.564 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -4.317 5.553 -2.544 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -4.708 4.136 -3.548 1.00 0.00 H new ATOM 287 N LEU A 21 -6.751 2.380 -2.953 1.00 0.00 N ATOM 288 CA LEU A 21 -7.812 1.505 -3.526 1.00 0.00 C ATOM 289 C LEU A 21 -8.657 0.924 -2.388 1.00 0.00 C ATOM 290 O LEU A 21 -9.867 0.996 -2.402 1.00 0.00 O ATOM 291 CB LEU A 21 -7.143 0.376 -4.331 1.00 0.00 C ATOM 292 CG LEU A 21 -8.168 -0.688 -4.783 1.00 0.00 C ATOM 293 CD1 LEU A 21 -9.354 -0.027 -5.512 1.00 0.00 C ATOM 294 CD2 LEU A 21 -7.470 -1.678 -5.726 1.00 0.00 C ATOM 0 H LEU A 21 -5.797 2.039 -3.072 1.00 0.00 H new ATOM 0 HA LEU A 21 -8.462 2.079 -4.186 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -6.646 0.797 -5.205 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -6.372 -0.097 -3.723 1.00 0.00 H new ATOM 0 HG LEU A 21 -8.552 -1.209 -3.906 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -10.064 -0.794 -5.822 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -9.848 0.675 -4.840 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -8.990 0.506 -6.390 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -8.184 -2.435 -6.052 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -7.085 -1.144 -6.595 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -6.645 -2.160 -5.202 1.00 0.00 H new ATOM 306 N ALA A 22 -8.028 0.344 -1.403 1.00 0.00 N ATOM 307 CA ALA A 22 -8.795 -0.244 -0.267 1.00 0.00 C ATOM 308 C ALA A 22 -9.698 0.824 0.360 1.00 0.00 C ATOM 309 O ALA A 22 -10.779 0.533 0.825 1.00 0.00 O ATOM 310 CB ALA A 22 -7.817 -0.766 0.788 1.00 0.00 C ATOM 0 H ALA A 22 -7.014 0.251 -1.335 1.00 0.00 H new ATOM 0 HA ALA A 22 -9.412 -1.064 -0.635 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -8.375 -1.196 1.620 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -7.178 -1.530 0.345 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -7.201 0.056 1.151 1.00 0.00 H new ATOM 316 N ALA A 23 -9.264 2.055 0.381 1.00 0.00 N ATOM 317 CA ALA A 23 -10.104 3.132 0.984 1.00 0.00 C ATOM 318 C ALA A 23 -11.365 3.335 0.138 1.00 0.00 C ATOM 319 O ALA A 23 -12.471 3.321 0.639 1.00 0.00 O ATOM 320 CB ALA A 23 -9.304 4.436 1.032 1.00 0.00 C ATOM 0 H ALA A 23 -8.366 2.362 0.008 1.00 0.00 H new ATOM 0 HA ALA A 23 -10.391 2.844 1.995 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -9.917 5.223 1.472 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -8.409 4.292 1.637 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -9.016 4.723 0.021 1.00 0.00 H new ATOM 326 N TRP A 24 -11.203 3.523 -1.142 1.00 0.00 N ATOM 327 CA TRP A 24 -12.376 3.723 -2.028 1.00 0.00 C ATOM 328 C TRP A 24 -13.235 2.460 -2.009 1.00 0.00 C ATOM 329 O TRP A 24 -14.418 2.490 -1.731 1.00 0.00 O ATOM 330 CB TRP A 24 -11.866 3.978 -3.445 1.00 0.00 C ATOM 331 CG TRP A 24 -13.018 4.229 -4.351 1.00 0.00 C ATOM 332 CD1 TRP A 24 -13.547 5.433 -4.584 1.00 0.00 C ATOM 333 CD2 TRP A 24 -13.784 3.283 -5.135 1.00 0.00 C ATOM 334 NE1 TRP A 24 -14.593 5.304 -5.481 1.00 0.00 N ATOM 335 CE2 TRP A 24 -14.778 3.987 -5.850 1.00 0.00 C ATOM 336 CE3 TRP A 24 -13.704 1.899 -5.292 1.00 0.00 C ATOM 337 CZ2 TRP A 24 -15.668 3.330 -6.700 1.00 0.00 C ATOM 338 CZ3 TRP A 24 -14.596 1.227 -6.145 1.00 0.00 C ATOM 339 CH2 TRP A 24 -15.577 1.944 -6.849 1.00 0.00 C ATOM 0 H TRP A 24 -10.299 3.546 -1.613 1.00 0.00 H new ATOM 0 HA TRP A 24 -12.974 4.569 -1.689 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -11.192 4.834 -3.451 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -11.294 3.119 -3.797 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -13.212 6.360 -4.143 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -15.155 6.082 -5.825 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -12.952 1.341 -4.755 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -16.420 3.888 -7.238 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -14.527 0.155 -6.260 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -16.260 1.425 -7.505 1.00 0.00 H new ATOM 350 N LEU A 25 -12.628 1.351 -2.301 1.00 0.00 N ATOM 351 CA LEU A 25 -13.352 0.049 -2.313 1.00 0.00 C ATOM 352 C LEU A 25 -14.066 -0.156 -0.974 1.00 0.00 C ATOM 353 O LEU A 25 -15.176 -0.649 -0.924 1.00 0.00 O ATOM 354 CB LEU A 25 -12.322 -1.067 -2.552 1.00 0.00 C ATOM 355 CG LEU A 25 -12.964 -2.488 -2.379 1.00 0.00 C ATOM 356 CD1 LEU A 25 -12.444 -3.442 -3.465 1.00 0.00 C ATOM 357 CD2 LEU A 25 -12.604 -3.085 -1.005 1.00 0.00 C ATOM 0 H LEU A 25 -11.638 1.287 -2.538 1.00 0.00 H new ATOM 0 HA LEU A 25 -14.102 0.034 -3.104 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -11.909 -0.973 -3.556 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -11.493 -0.954 -1.854 1.00 0.00 H new ATOM 0 HG LEU A 25 -14.045 -2.375 -2.461 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -12.897 -4.425 -3.334 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -12.705 -3.051 -4.448 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -11.360 -3.529 -3.385 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -13.059 -4.070 -0.906 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -11.521 -3.175 -0.920 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -12.977 -2.432 -0.216 1.00 0.00 H new ATOM 369 N LEU A 26 -13.447 0.226 0.109 1.00 0.00 N ATOM 370 CA LEU A 26 -14.103 0.060 1.437 1.00 0.00 C ATOM 371 C LEU A 26 -15.416 0.842 1.441 1.00 0.00 C ATOM 372 O LEU A 26 -16.324 0.546 2.192 1.00 0.00 O ATOM 373 CB LEU A 26 -13.166 0.590 2.541 1.00 0.00 C ATOM 374 CG LEU A 26 -13.883 0.607 3.939 1.00 0.00 C ATOM 375 CD1 LEU A 26 -12.921 0.142 5.044 1.00 0.00 C ATOM 376 CD2 LEU A 26 -14.366 2.028 4.295 1.00 0.00 C ATOM 0 H LEU A 26 -12.517 0.645 0.132 1.00 0.00 H new ATOM 0 HA LEU A 26 -14.309 -0.994 1.625 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -12.274 -0.035 2.595 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -12.835 1.597 2.287 1.00 0.00 H new ATOM 0 HG LEU A 26 -14.737 -0.068 3.872 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -13.435 0.160 6.005 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -12.586 -0.873 4.831 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -12.059 0.809 5.081 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -14.859 2.012 5.267 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -13.512 2.704 4.332 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -15.069 2.374 3.537 1.00 0.00 H new ATOM 388 N GLY A 27 -15.522 1.839 0.606 1.00 0.00 N ATOM 389 CA GLY A 27 -16.778 2.639 0.562 1.00 0.00 C ATOM 390 C GLY A 27 -17.925 1.760 0.065 1.00 0.00 C ATOM 391 O GLY A 27 -19.059 1.912 0.474 1.00 0.00 O ATOM 0 H GLY A 27 -14.795 2.134 -0.046 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -17.008 3.029 1.553 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -16.652 3.498 -0.097 1.00 0.00 H new ATOM 395 N ARG A 28 -17.641 0.841 -0.820 1.00 0.00 N ATOM 396 CA ARG A 28 -18.714 -0.051 -1.349 1.00 0.00 C ATOM 397 C ARG A 28 -19.099 -1.088 -0.292 1.00 0.00 C ATOM 398 O ARG A 28 -19.619 -0.752 0.746 1.00 0.00 O ATOM 399 CB ARG A 28 -18.213 -0.766 -2.611 1.00 0.00 C ATOM 400 CG ARG A 28 -18.012 0.243 -3.750 1.00 0.00 C ATOM 401 CD ARG A 28 -17.779 -0.508 -5.076 1.00 0.00 C ATOM 402 NE ARG A 28 -16.947 -1.726 -4.823 1.00 0.00 N ATOM 403 CZ ARG A 28 -16.524 -2.473 -5.821 1.00 0.00 C ATOM 404 NH1 ARG A 28 -16.840 -2.183 -7.058 1.00 0.00 N ATOM 405 NH2 ARG A 28 -15.788 -3.526 -5.579 1.00 0.00 N ATOM 0 H ARG A 28 -16.710 0.670 -1.200 1.00 0.00 H new ATOM 0 HA ARG A 28 -19.589 0.551 -1.595 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -17.274 -1.277 -2.399 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -18.930 -1.529 -2.914 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -18.886 0.888 -3.835 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -17.160 0.887 -3.532 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -18.734 -0.793 -5.517 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -17.279 0.144 -5.792 1.00 0.00 H new ATOM 0 HE ARG A 28 -16.705 -1.980 -3.865 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -17.421 -1.369 -7.259 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -16.505 -2.771 -7.821 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -15.543 -3.767 -4.619 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -15.459 -4.106 -6.350 1.00 0.00 H new ATOM 419 N ARG A 29 -18.863 -2.340 -0.587 1.00 0.00 N ATOM 420 CA ARG A 29 -19.219 -3.458 0.342 1.00 0.00 C ATOM 421 C ARG A 29 -20.740 -3.484 0.519 1.00 0.00 C ATOM 422 O ARG A 29 -21.252 -3.609 1.613 1.00 0.00 O ATOM 423 CB ARG A 29 -18.509 -3.309 1.711 1.00 0.00 C ATOM 424 CG ARG A 29 -17.031 -3.726 1.596 1.00 0.00 C ATOM 425 CD ARG A 29 -16.328 -2.923 0.482 1.00 0.00 C ATOM 426 NE ARG A 29 -16.668 -3.504 -0.852 1.00 0.00 N ATOM 427 CZ ARG A 29 -16.184 -4.664 -1.232 1.00 0.00 C ATOM 428 NH1 ARG A 29 -15.435 -5.378 -0.431 1.00 0.00 N ATOM 429 NH2 ARG A 29 -16.469 -5.120 -2.420 1.00 0.00 N ATOM 0 H ARG A 29 -18.426 -2.643 -1.457 1.00 0.00 H new ATOM 0 HA ARG A 29 -18.880 -4.400 -0.089 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -18.577 -2.276 2.053 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -19.011 -3.925 2.457 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -16.525 -3.560 2.547 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -16.964 -4.793 1.381 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -16.637 -1.879 0.523 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -15.249 -2.942 0.633 1.00 0.00 H new ATOM 0 HE ARG A 29 -17.287 -2.990 -1.479 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -15.219 -5.036 0.505 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -15.067 -6.277 -0.743 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -17.064 -4.577 -3.046 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -16.097 -6.020 -2.723 1.00 0.00 H new ATOM 443 N ASN A 30 -21.462 -3.384 -0.572 1.00 0.00 N ATOM 444 CA ASN A 30 -22.962 -3.419 -0.515 1.00 0.00 C ATOM 445 C ASN A 30 -23.486 -4.073 -1.795 1.00 0.00 C ATOM 446 O ASN A 30 -24.677 -4.131 -2.033 1.00 0.00 O ATOM 447 CB ASN A 30 -23.515 -1.992 -0.412 1.00 0.00 C ATOM 448 CG ASN A 30 -23.179 -1.409 0.961 1.00 0.00 C ATOM 449 OD1 ASN A 30 -21.968 -0.999 1.196 1.00 0.00 O flip ATOM 450 ND2 ASN A 30 -24.029 -1.327 1.826 1.00 0.00 N flip ATOM 0 H ASN A 30 -21.074 -3.279 -1.509 1.00 0.00 H new ATOM 0 HA ASN A 30 -23.282 -3.988 0.358 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -23.088 -1.368 -1.197 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -24.595 -1.998 -0.561 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -24.979 -1.649 1.640 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -23.793 -0.936 2.738 1.00 0.00 H new ATOM 457 N LEU A 31 -22.604 -4.568 -2.621 1.00 0.00 N ATOM 458 CA LEU A 31 -23.044 -5.221 -3.887 1.00 0.00 C ATOM 459 C LEU A 31 -23.687 -6.574 -3.564 1.00 0.00 C ATOM 460 O LEU A 31 -23.463 -7.134 -2.509 1.00 0.00 O ATOM 461 CB LEU A 31 -21.826 -5.428 -4.807 1.00 0.00 C ATOM 462 CG LEU A 31 -20.979 -4.147 -4.872 1.00 0.00 C ATOM 463 CD1 LEU A 31 -19.838 -4.354 -5.875 1.00 0.00 C ATOM 464 CD2 LEU A 31 -21.844 -2.949 -5.314 1.00 0.00 C ATOM 0 H LEU A 31 -21.595 -4.548 -2.473 1.00 0.00 H new ATOM 0 HA LEU A 31 -23.773 -4.588 -4.393 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -21.219 -6.254 -4.437 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -22.161 -5.701 -5.808 1.00 0.00 H new ATOM 0 HG LEU A 31 -20.574 -3.936 -3.882 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -19.231 -3.450 -5.928 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -19.217 -5.189 -5.552 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -20.254 -4.570 -6.859 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -21.228 -2.051 -5.354 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -22.262 -3.147 -6.301 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -22.654 -2.802 -4.599 1.00 0.00 H new HETATM 476 N NH2 A 32 -24.484 -7.126 -4.435 1.00 0.00 N TER 479 NH2 A 32