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 Set 1.1: A 13 CYS SG : rot 180:sc= 0.149 USER MOD Set 1.2: A 17 GLN : amide:sc= -5.76! C(o=-5.6!,f=-6.4!) USER MOD Single : A 1 ALA N :NH3+ -115:sc= -0.658 (180deg=-2.76!) USER MOD Single : A 7 THR OG1 : rot -57:sc= 1.23 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN :FLIP amide:sc= -2.49 F(o=-4.4!,f=-2.5) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 23.351 -4.670 -2.792 1.00 0.00 N ATOM 2 CA ALA A 1 22.861 -3.386 -3.369 1.00 0.00 C ATOM 3 C ALA A 1 23.161 -2.232 -2.394 1.00 0.00 C ATOM 4 O ALA A 1 22.248 -1.684 -1.809 1.00 0.00 O ATOM 5 CB ALA A 1 21.350 -3.479 -3.592 1.00 0.00 C ATOM 0 H1 ALA A 1 24.119 -5.046 -3.384 1.00 0.00 H new ATOM 0 H2 ALA A 1 23.706 -4.505 -1.829 1.00 0.00 H new ATOM 0 H3 ALA A 1 22.571 -5.357 -2.760 1.00 0.00 H new ATOM 0 HA ALA A 1 23.364 -3.198 -4.317 1.00 0.00 H new ATOM 0 HB1 ALA A 1 20.986 -2.542 -4.014 1.00 0.00 H new ATOM 0 HB2 ALA A 1 21.133 -4.296 -4.281 1.00 0.00 H new ATOM 0 HB3 ALA A 1 20.853 -3.666 -2.640 1.00 0.00 H new ATOM 13 N PRO A 2 24.430 -1.886 -2.231 1.00 0.00 N ATOM 14 CA PRO A 2 24.806 -0.794 -1.312 1.00 0.00 C ATOM 15 C PRO A 2 24.177 0.525 -1.793 1.00 0.00 C ATOM 16 O PRO A 2 24.034 1.467 -1.039 1.00 0.00 O ATOM 17 CB PRO A 2 26.363 -0.749 -1.352 1.00 0.00 C ATOM 18 CG PRO A 2 26.836 -1.886 -2.318 1.00 0.00 C ATOM 19 CD PRO A 2 25.566 -2.537 -2.928 1.00 0.00 C ATOM 0 HA PRO A 2 24.450 -0.949 -0.293 1.00 0.00 H new ATOM 0 HB2 PRO A 2 26.711 0.223 -1.703 1.00 0.00 H new ATOM 0 HB3 PRO A 2 26.778 -0.895 -0.355 1.00 0.00 H new ATOM 0 HG2 PRO A 2 27.474 -1.481 -3.103 1.00 0.00 H new ATOM 0 HG3 PRO A 2 27.426 -2.627 -1.778 1.00 0.00 H new ATOM 0 HD2 PRO A 2 25.516 -2.372 -4.004 1.00 0.00 H new ATOM 0 HD3 PRO A 2 25.560 -3.616 -2.770 1.00 0.00 H new ATOM 27 N GLY A 3 23.802 0.594 -3.043 1.00 0.00 N ATOM 28 CA GLY A 3 23.185 1.845 -3.574 1.00 0.00 C ATOM 29 C GLY A 3 21.763 1.987 -3.026 1.00 0.00 C ATOM 30 O GLY A 3 20.850 2.362 -3.735 1.00 0.00 O ATOM 0 H GLY A 3 23.896 -0.163 -3.720 1.00 0.00 H new ATOM 0 HA2 GLY A 3 23.785 2.709 -3.287 1.00 0.00 H new ATOM 0 HA3 GLY A 3 23.165 1.819 -4.664 1.00 0.00 H new ATOM 34 N ALA A 4 21.566 1.689 -1.770 1.00 0.00 N ATOM 35 CA ALA A 4 20.203 1.806 -1.179 1.00 0.00 C ATOM 36 C ALA A 4 20.290 1.634 0.340 1.00 0.00 C ATOM 37 O ALA A 4 20.328 0.532 0.848 1.00 0.00 O ATOM 38 CB ALA A 4 19.298 0.719 -1.763 1.00 0.00 C ATOM 0 H ALA A 4 22.291 1.369 -1.128 1.00 0.00 H new ATOM 0 HA ALA A 4 19.789 2.787 -1.412 1.00 0.00 H new ATOM 0 HB1 ALA A 4 18.301 0.805 -1.331 1.00 0.00 H new ATOM 0 HB2 ALA A 4 19.236 0.839 -2.845 1.00 0.00 H new ATOM 0 HB3 ALA A 4 19.711 -0.262 -1.530 1.00 0.00 H new ATOM 44 N LEU A 5 20.323 2.720 1.069 1.00 0.00 N ATOM 45 CA LEU A 5 20.409 2.625 2.556 1.00 0.00 C ATOM 46 C LEU A 5 19.112 2.003 3.138 1.00 0.00 C ATOM 47 O LEU A 5 19.200 1.177 4.025 1.00 0.00 O ATOM 48 CB LEU A 5 20.666 4.048 3.155 1.00 0.00 C ATOM 49 CG LEU A 5 21.811 4.028 4.193 1.00 0.00 C ATOM 50 CD1 LEU A 5 22.147 5.464 4.609 1.00 0.00 C ATOM 51 CD2 LEU A 5 21.372 3.235 5.431 1.00 0.00 C ATOM 0 H LEU A 5 20.294 3.669 0.697 1.00 0.00 H new ATOM 0 HA LEU A 5 21.240 1.974 2.828 1.00 0.00 H new ATOM 0 HB2 LEU A 5 20.914 4.742 2.352 1.00 0.00 H new ATOM 0 HB3 LEU A 5 19.754 4.416 3.625 1.00 0.00 H new ATOM 0 HG LEU A 5 22.689 3.557 3.751 1.00 0.00 H new ATOM 0 HD11 LEU A 5 22.954 5.451 5.341 1.00 0.00 H new ATOM 0 HD12 LEU A 5 22.460 6.033 3.733 1.00 0.00 H new ATOM 0 HD13 LEU A 5 21.266 5.931 5.049 1.00 0.00 H new ATOM 0 HD21 LEU A 5 22.181 3.223 6.161 1.00 0.00 H new ATOM 0 HD22 LEU A 5 20.493 3.705 5.872 1.00 0.00 H new ATOM 0 HD23 LEU A 5 21.129 2.213 5.141 1.00 0.00 H new ATOM 63 N PRO A 6 17.942 2.409 2.659 1.00 0.00 N ATOM 64 CA PRO A 6 16.678 1.862 3.194 1.00 0.00 C ATOM 65 C PRO A 6 16.552 0.377 2.814 1.00 0.00 C ATOM 66 O PRO A 6 17.379 -0.166 2.109 1.00 0.00 O ATOM 67 CB PRO A 6 15.559 2.731 2.547 1.00 0.00 C ATOM 68 CG PRO A 6 16.267 3.795 1.646 1.00 0.00 C ATOM 69 CD PRO A 6 17.766 3.411 1.580 1.00 0.00 C ATOM 0 HA PRO A 6 16.619 1.902 4.282 1.00 0.00 H new ATOM 0 HB2 PRO A 6 14.885 2.112 1.955 1.00 0.00 H new ATOM 0 HB3 PRO A 6 14.956 3.216 3.314 1.00 0.00 H new ATOM 0 HG2 PRO A 6 15.828 3.808 0.648 1.00 0.00 H new ATOM 0 HG3 PRO A 6 16.144 4.795 2.061 1.00 0.00 H new ATOM 0 HD2 PRO A 6 18.027 2.996 0.607 1.00 0.00 H new ATOM 0 HD3 PRO A 6 18.405 4.280 1.737 1.00 0.00 H new ATOM 77 N THR A 7 15.521 -0.278 3.279 1.00 0.00 N ATOM 78 CA THR A 7 15.338 -1.723 2.949 1.00 0.00 C ATOM 79 C THR A 7 13.922 -2.160 3.333 1.00 0.00 C ATOM 80 O THR A 7 13.701 -3.275 3.762 1.00 0.00 O ATOM 81 CB THR A 7 16.363 -2.561 3.723 1.00 0.00 C ATOM 82 OG1 THR A 7 16.083 -3.940 3.530 1.00 0.00 O ATOM 83 CG2 THR A 7 16.288 -2.228 5.216 1.00 0.00 C ATOM 0 H THR A 7 14.797 0.125 3.874 1.00 0.00 H new ATOM 0 HA THR A 7 15.485 -1.872 1.879 1.00 0.00 H new ATOM 0 HB THR A 7 17.364 -2.334 3.357 1.00 0.00 H new ATOM 0 HG1 THR A 7 15.163 -4.130 3.811 1.00 0.00 H new ATOM 0 HG21 THR A 7 17.019 -2.827 5.760 1.00 0.00 H new ATOM 0 HG22 THR A 7 16.504 -1.170 5.364 1.00 0.00 H new ATOM 0 HG23 THR A 7 15.288 -2.450 5.588 1.00 0.00 H new ATOM 91 N TYR A 8 12.958 -1.285 3.185 1.00 0.00 N ATOM 92 CA TYR A 8 11.546 -1.637 3.542 1.00 0.00 C ATOM 93 C TYR A 8 10.593 -0.741 2.734 1.00 0.00 C ATOM 94 O TYR A 8 9.492 -0.444 3.148 1.00 0.00 O ATOM 95 CB TYR A 8 11.336 -1.428 5.063 1.00 0.00 C ATOM 96 CG TYR A 8 12.166 -0.244 5.545 1.00 0.00 C ATOM 97 CD1 TYR A 8 11.857 1.051 5.104 1.00 0.00 C ATOM 98 CD2 TYR A 8 13.247 -0.438 6.425 1.00 0.00 C ATOM 99 CE1 TYR A 8 12.619 2.143 5.540 1.00 0.00 C ATOM 100 CE2 TYR A 8 14.004 0.655 6.858 1.00 0.00 C ATOM 101 CZ TYR A 8 13.691 1.945 6.416 1.00 0.00 C ATOM 102 OH TYR A 8 14.441 3.022 6.843 1.00 0.00 O ATOM 0 H TYR A 8 13.088 -0.337 2.831 1.00 0.00 H new ATOM 0 HA TYR A 8 11.341 -2.681 3.303 1.00 0.00 H new ATOM 0 HB2 TYR A 8 10.281 -1.252 5.272 1.00 0.00 H new ATOM 0 HB3 TYR A 8 11.623 -2.329 5.605 1.00 0.00 H new ATOM 0 HD1 TYR A 8 11.030 1.207 4.427 1.00 0.00 H new ATOM 0 HD2 TYR A 8 13.492 -1.433 6.766 1.00 0.00 H new ATOM 0 HE1 TYR A 8 12.378 3.139 5.199 1.00 0.00 H new ATOM 0 HE2 TYR A 8 14.832 0.503 7.535 1.00 0.00 H new ATOM 0 HH TYR A 8 15.146 2.710 7.448 1.00 0.00 H new ATOM 112 N TRP A 9 11.021 -0.308 1.581 1.00 0.00 N ATOM 113 CA TRP A 9 10.167 0.570 0.722 1.00 0.00 C ATOM 114 C TRP A 9 9.114 -0.262 -0.059 1.00 0.00 C ATOM 115 O TRP A 9 7.985 0.164 -0.161 1.00 0.00 O ATOM 116 CB TRP A 9 11.090 1.352 -0.267 1.00 0.00 C ATOM 117 CG TRP A 9 10.938 2.833 -0.078 1.00 0.00 C ATOM 118 CD1 TRP A 9 11.537 3.553 0.894 1.00 0.00 C ATOM 119 CD2 TRP A 9 10.142 3.771 -0.851 1.00 0.00 C ATOM 120 NE1 TRP A 9 11.168 4.881 0.755 1.00 0.00 N ATOM 121 CE2 TRP A 9 10.311 5.063 -0.303 1.00 0.00 C ATOM 122 CE3 TRP A 9 9.302 3.630 -1.966 1.00 0.00 C ATOM 123 CZ2 TRP A 9 9.672 6.174 -0.838 1.00 0.00 C ATOM 124 CZ3 TRP A 9 8.653 4.750 -2.510 1.00 0.00 C ATOM 125 CH2 TRP A 9 8.842 6.021 -1.944 1.00 0.00 C ATOM 0 H TRP A 9 11.937 -0.526 1.190 1.00 0.00 H new ATOM 0 HA TRP A 9 9.623 1.271 1.355 1.00 0.00 H new ATOM 0 HB2 TRP A 9 12.129 1.065 -0.106 1.00 0.00 H new ATOM 0 HB3 TRP A 9 10.840 1.084 -1.294 1.00 0.00 H new ATOM 0 HD1 TRP A 9 12.195 3.159 1.654 1.00 0.00 H new ATOM 0 HE1 TRP A 9 11.493 5.632 1.364 1.00 0.00 H new ATOM 0 HE3 TRP A 9 9.154 2.656 -2.408 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 9.818 7.150 -0.399 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 8.006 4.633 -3.367 1.00 0.00 H new ATOM 0 HH2 TRP A 9 8.343 6.880 -2.367 1.00 0.00 H new ATOM 136 N PRO A 10 9.495 -1.397 -0.624 1.00 0.00 N ATOM 137 CA PRO A 10 8.545 -2.206 -1.420 1.00 0.00 C ATOM 138 C PRO A 10 7.248 -2.485 -0.642 1.00 0.00 C ATOM 139 O PRO A 10 6.168 -2.380 -1.193 1.00 0.00 O ATOM 140 CB PRO A 10 9.332 -3.500 -1.767 1.00 0.00 C ATOM 141 CG PRO A 10 10.833 -3.179 -1.504 1.00 0.00 C ATOM 142 CD PRO A 10 10.860 -1.972 -0.533 1.00 0.00 C ATOM 0 HA PRO A 10 8.210 -1.692 -2.321 1.00 0.00 H new ATOM 0 HB2 PRO A 10 8.999 -4.335 -1.151 1.00 0.00 H new ATOM 0 HB3 PRO A 10 9.171 -3.786 -2.806 1.00 0.00 H new ATOM 0 HG2 PRO A 10 11.343 -4.038 -1.069 1.00 0.00 H new ATOM 0 HG3 PRO A 10 11.348 -2.940 -2.435 1.00 0.00 H new ATOM 0 HD2 PRO A 10 11.092 -2.285 0.485 1.00 0.00 H new ATOM 0 HD3 PRO A 10 11.618 -1.245 -0.824 1.00 0.00 H new ATOM 150 N TRP A 11 7.320 -2.828 0.622 1.00 0.00 N ATOM 151 CA TRP A 11 6.058 -3.087 1.377 1.00 0.00 C ATOM 152 C TRP A 11 5.337 -1.743 1.582 1.00 0.00 C ATOM 153 O TRP A 11 4.130 -1.654 1.509 1.00 0.00 O ATOM 154 CB TRP A 11 6.384 -3.765 2.735 1.00 0.00 C ATOM 155 CG TRP A 11 6.689 -2.732 3.768 1.00 0.00 C ATOM 156 CD1 TRP A 11 7.918 -2.342 4.156 1.00 0.00 C ATOM 157 CD2 TRP A 11 5.743 -1.938 4.523 1.00 0.00 C ATOM 158 NE1 TRP A 11 7.784 -1.344 5.102 1.00 0.00 N ATOM 159 CE2 TRP A 11 6.456 -1.064 5.366 1.00 0.00 C ATOM 160 CE3 TRP A 11 4.341 -1.897 4.554 1.00 0.00 C ATOM 161 CZ2 TRP A 11 5.795 -0.172 6.212 1.00 0.00 C ATOM 162 CZ3 TRP A 11 3.679 -1.005 5.404 1.00 0.00 C ATOM 163 CH2 TRP A 11 4.403 -0.145 6.231 1.00 0.00 C ATOM 0 H TRP A 11 8.183 -2.938 1.154 1.00 0.00 H new ATOM 0 HA TRP A 11 5.408 -3.763 0.821 1.00 0.00 H new ATOM 0 HB2 TRP A 11 5.539 -4.374 3.058 1.00 0.00 H new ATOM 0 HB3 TRP A 11 7.235 -4.436 2.619 1.00 0.00 H new ATOM 0 HD1 TRP A 11 8.852 -2.742 3.789 1.00 0.00 H new ATOM 0 HE1 TRP A 11 8.569 -0.872 5.551 1.00 0.00 H new ATOM 0 HE3 TRP A 11 3.770 -2.558 3.918 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 6.360 0.493 6.848 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 2.599 -0.982 5.420 1.00 0.00 H new ATOM 0 HH2 TRP A 11 3.884 0.540 6.885 1.00 0.00 H new ATOM 174 N LEU A 12 6.089 -0.704 1.848 1.00 0.00 N ATOM 175 CA LEU A 12 5.480 0.641 2.069 1.00 0.00 C ATOM 176 C LEU A 12 4.828 1.113 0.771 1.00 0.00 C ATOM 177 O LEU A 12 3.681 1.512 0.752 1.00 0.00 O ATOM 178 CB LEU A 12 6.575 1.630 2.501 1.00 0.00 C ATOM 179 CG LEU A 12 5.977 3.017 2.845 1.00 0.00 C ATOM 180 CD1 LEU A 12 5.103 2.948 4.120 1.00 0.00 C ATOM 181 CD2 LEU A 12 7.130 4.012 3.062 1.00 0.00 C ATOM 0 H LEU A 12 7.106 -0.732 1.922 1.00 0.00 H new ATOM 0 HA LEU A 12 4.723 0.585 2.852 1.00 0.00 H new ATOM 0 HB2 LEU A 12 7.104 1.234 3.368 1.00 0.00 H new ATOM 0 HB3 LEU A 12 7.308 1.736 1.702 1.00 0.00 H new ATOM 0 HG LEU A 12 5.343 3.343 2.020 1.00 0.00 H new ATOM 0 HD11 LEU A 12 4.697 3.936 4.337 1.00 0.00 H new ATOM 0 HD12 LEU A 12 4.284 2.246 3.962 1.00 0.00 H new ATOM 0 HD13 LEU A 12 5.711 2.613 4.960 1.00 0.00 H new ATOM 0 HD21 LEU A 12 6.723 4.993 3.305 1.00 0.00 H new ATOM 0 HD22 LEU A 12 7.759 3.667 3.883 1.00 0.00 H new ATOM 0 HD23 LEU A 12 7.726 4.082 2.152 1.00 0.00 H new ATOM 193 N CYS A 13 5.541 1.061 -0.325 1.00 0.00 N ATOM 194 CA CYS A 13 4.947 1.494 -1.624 1.00 0.00 C ATOM 195 C CYS A 13 3.636 0.736 -1.828 1.00 0.00 C ATOM 196 O CYS A 13 2.622 1.304 -2.176 1.00 0.00 O ATOM 197 CB CYS A 13 5.912 1.169 -2.765 1.00 0.00 C ATOM 198 SG CYS A 13 5.183 1.691 -4.338 1.00 0.00 S ATOM 0 H CYS A 13 6.507 0.738 -0.376 1.00 0.00 H new ATOM 0 HA CYS A 13 4.763 2.568 -1.614 1.00 0.00 H new ATOM 0 HB2 CYS A 13 6.864 1.676 -2.607 1.00 0.00 H new ATOM 0 HB3 CYS A 13 6.121 0.099 -2.786 1.00 0.00 H new ATOM 0 HG CYS A 13 6.003 1.417 -5.309 1.00 0.00 H new ATOM 204 N ALA A 14 3.651 -0.542 -1.579 1.00 0.00 N ATOM 205 CA ALA A 14 2.407 -1.340 -1.721 1.00 0.00 C ATOM 206 C ALA A 14 1.389 -0.838 -0.694 1.00 0.00 C ATOM 207 O ALA A 14 0.216 -0.732 -0.970 1.00 0.00 O ATOM 208 CB ALA A 14 2.717 -2.817 -1.455 1.00 0.00 C ATOM 0 H ALA A 14 4.473 -1.068 -1.283 1.00 0.00 H new ATOM 0 HA ALA A 14 2.005 -1.235 -2.729 1.00 0.00 H new ATOM 0 HB1 ALA A 14 1.805 -3.405 -1.559 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.458 -3.168 -2.173 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.109 -2.930 -0.444 1.00 0.00 H new ATOM 214 N ALA A 15 1.840 -0.526 0.489 1.00 0.00 N ATOM 215 CA ALA A 15 0.910 -0.030 1.541 1.00 0.00 C ATOM 216 C ALA A 15 0.226 1.254 1.063 1.00 0.00 C ATOM 217 O ALA A 15 -0.883 1.561 1.453 1.00 0.00 O ATOM 218 CB ALA A 15 1.698 0.246 2.829 1.00 0.00 C ATOM 0 H ALA A 15 2.817 -0.594 0.773 1.00 0.00 H new ATOM 0 HA ALA A 15 0.149 -0.785 1.739 1.00 0.00 H new ATOM 0 HB1 ALA A 15 1.019 0.609 3.600 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.174 -0.674 3.169 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.462 0.999 2.634 1.00 0.00 H new ATOM 224 N ALA A 16 0.883 2.015 0.229 1.00 0.00 N ATOM 225 CA ALA A 16 0.276 3.287 -0.265 1.00 0.00 C ATOM 226 C ALA A 16 -0.884 2.984 -1.219 1.00 0.00 C ATOM 227 O ALA A 16 -1.990 3.446 -1.020 1.00 0.00 O ATOM 228 CB ALA A 16 1.339 4.110 -0.996 1.00 0.00 C ATOM 0 H ALA A 16 1.815 1.811 -0.132 1.00 0.00 H new ATOM 0 HA ALA A 16 -0.104 3.853 0.586 1.00 0.00 H new ATOM 0 HB1 ALA A 16 0.896 5.038 -1.357 1.00 0.00 H new ATOM 0 HB2 ALA A 16 2.156 4.339 -0.312 1.00 0.00 H new ATOM 0 HB3 ALA A 16 1.723 3.539 -1.841 1.00 0.00 H new ATOM 234 N GLN A 17 -0.655 2.210 -2.251 1.00 0.00 N ATOM 235 CA GLN A 17 -1.771 1.895 -3.193 1.00 0.00 C ATOM 236 C GLN A 17 -2.791 1.027 -2.470 1.00 0.00 C ATOM 237 O GLN A 17 -3.977 1.272 -2.519 1.00 0.00 O ATOM 238 CB GLN A 17 -1.245 1.131 -4.417 1.00 0.00 C ATOM 239 CG GLN A 17 -0.144 1.947 -5.134 1.00 0.00 C ATOM 240 CD GLN A 17 1.214 1.724 -4.461 1.00 0.00 C ATOM 241 OE1 GLN A 17 1.619 0.598 -4.250 1.00 0.00 O ATOM 242 NE2 GLN A 17 1.939 2.753 -4.123 1.00 0.00 N ATOM 0 H GLN A 17 0.245 1.788 -2.480 1.00 0.00 H new ATOM 0 HA GLN A 17 -2.227 2.827 -3.528 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -0.846 0.165 -4.106 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -2.064 0.930 -5.107 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -0.090 1.653 -6.182 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -0.397 3.007 -5.113 1.00 0.00 H new ATOM 0 HE21 GLN A 17 1.598 3.698 -4.301 1.00 0.00 H new ATOM 0 HE22 GLN A 17 2.848 2.614 -3.681 1.00 0.00 H new ATOM 251 N VAL A 18 -2.333 0.017 -1.792 1.00 0.00 N ATOM 252 CA VAL A 18 -3.269 -0.876 -1.050 1.00 0.00 C ATOM 253 C VAL A 18 -4.141 -0.019 -0.121 1.00 0.00 C ATOM 254 O VAL A 18 -5.285 -0.337 0.140 1.00 0.00 O ATOM 255 CB VAL A 18 -2.451 -1.905 -0.240 1.00 0.00 C ATOM 256 CG1 VAL A 18 -3.370 -2.688 0.720 1.00 0.00 C ATOM 257 CG2 VAL A 18 -1.771 -2.887 -1.209 1.00 0.00 C ATOM 0 H VAL A 18 -1.347 -0.233 -1.717 1.00 0.00 H new ATOM 0 HA VAL A 18 -3.916 -1.414 -1.743 1.00 0.00 H new ATOM 0 HB VAL A 18 -1.699 -1.377 0.346 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -2.778 -3.409 1.283 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -3.850 -1.995 1.410 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -4.132 -3.214 0.146 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -1.192 -3.616 -0.642 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -2.530 -3.404 -1.795 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -1.108 -2.338 -1.878 1.00 0.00 H new ATOM 267 N ALA A 19 -3.616 1.077 0.364 1.00 0.00 N ATOM 268 CA ALA A 19 -4.424 1.960 1.252 1.00 0.00 C ATOM 269 C ALA A 19 -5.472 2.688 0.407 1.00 0.00 C ATOM 270 O ALA A 19 -6.583 2.919 0.842 1.00 0.00 O ATOM 271 CB ALA A 19 -3.512 2.986 1.929 1.00 0.00 C ATOM 0 H ALA A 19 -2.664 1.397 0.183 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.916 1.360 2.017 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -4.107 3.630 2.577 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.760 2.468 2.523 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -3.019 3.592 1.169 1.00 0.00 H new ATOM 277 N ALA A 20 -5.127 3.053 -0.804 1.00 0.00 N ATOM 278 CA ALA A 20 -6.104 3.766 -1.679 1.00 0.00 C ATOM 279 C ALA A 20 -7.165 2.779 -2.170 1.00 0.00 C ATOM 280 O ALA A 20 -8.349 3.019 -2.055 1.00 0.00 O ATOM 281 CB ALA A 20 -5.368 4.361 -2.882 1.00 0.00 C ATOM 0 H ALA A 20 -4.212 2.887 -1.222 1.00 0.00 H new ATOM 0 HA ALA A 20 -6.584 4.564 -1.113 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -6.080 4.882 -3.522 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -4.611 5.063 -2.534 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -4.889 3.562 -3.447 1.00 0.00 H new ATOM 287 N LEU A 21 -6.748 1.670 -2.717 1.00 0.00 N ATOM 288 CA LEU A 21 -7.730 0.667 -3.214 1.00 0.00 C ATOM 289 C LEU A 21 -8.588 0.189 -2.040 1.00 0.00 C ATOM 290 O LEU A 21 -9.794 0.148 -2.120 1.00 0.00 O ATOM 291 CB LEU A 21 -6.965 -0.514 -3.840 1.00 0.00 C ATOM 292 CG LEU A 21 -7.914 -1.677 -4.202 1.00 0.00 C ATOM 293 CD1 LEU A 21 -9.089 -1.177 -5.066 1.00 0.00 C ATOM 294 CD2 LEU A 21 -7.121 -2.742 -4.975 1.00 0.00 C ATOM 0 H LEU A 21 -5.768 1.416 -2.841 1.00 0.00 H new ATOM 0 HA LEU A 21 -8.379 1.109 -3.970 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -6.443 -0.177 -4.736 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -6.205 -0.867 -3.143 1.00 0.00 H new ATOM 0 HG LEU A 21 -8.322 -2.102 -3.285 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -9.744 -2.014 -5.309 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -9.652 -0.424 -4.514 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -8.703 -0.739 -5.987 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -7.781 -3.569 -5.236 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -6.713 -2.302 -5.885 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -6.306 -3.111 -4.353 1.00 0.00 H new ATOM 306 N ALA A 22 -7.970 -0.175 -0.950 1.00 0.00 N ATOM 307 CA ALA A 22 -8.745 -0.651 0.229 1.00 0.00 C ATOM 308 C ALA A 22 -9.671 0.466 0.726 1.00 0.00 C ATOM 309 O ALA A 22 -10.780 0.218 1.157 1.00 0.00 O ATOM 310 CB ALA A 22 -7.775 -1.042 1.346 1.00 0.00 C ATOM 0 H ALA A 22 -6.958 -0.163 -0.825 1.00 0.00 H new ATOM 0 HA ALA A 22 -9.345 -1.515 -0.057 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -8.338 -1.391 2.211 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -7.118 -1.838 0.995 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -7.177 -0.176 1.628 1.00 0.00 H new ATOM 316 N ALA A 23 -9.224 1.694 0.678 1.00 0.00 N ATOM 317 CA ALA A 23 -10.078 2.823 1.155 1.00 0.00 C ATOM 318 C ALA A 23 -11.275 3.002 0.218 1.00 0.00 C ATOM 319 O ALA A 23 -12.412 3.036 0.645 1.00 0.00 O ATOM 320 CB ALA A 23 -9.253 4.111 1.177 1.00 0.00 C ATOM 0 H ALA A 23 -8.304 1.964 0.329 1.00 0.00 H new ATOM 0 HA ALA A 23 -10.438 2.601 2.159 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -9.875 4.936 1.525 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -8.404 3.988 1.850 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -8.891 4.328 0.172 1.00 0.00 H new ATOM 326 N TRP A 24 -11.031 3.114 -1.056 1.00 0.00 N ATOM 327 CA TRP A 24 -12.145 3.283 -2.023 1.00 0.00 C ATOM 328 C TRP A 24 -13.045 2.051 -1.954 1.00 0.00 C ATOM 329 O TRP A 24 -14.240 2.138 -1.759 1.00 0.00 O ATOM 330 CB TRP A 24 -11.548 3.411 -3.422 1.00 0.00 C ATOM 331 CG TRP A 24 -12.638 3.622 -4.410 1.00 0.00 C ATOM 332 CD1 TRP A 24 -13.110 4.817 -4.769 1.00 0.00 C ATOM 333 CD2 TRP A 24 -13.391 2.637 -5.156 1.00 0.00 C ATOM 334 NE1 TRP A 24 -14.110 4.645 -5.711 1.00 0.00 N ATOM 335 CE2 TRP A 24 -14.320 3.309 -5.982 1.00 0.00 C ATOM 336 CE3 TRP A 24 -13.351 1.243 -5.194 1.00 0.00 C ATOM 337 CZ2 TRP A 24 -15.184 2.610 -6.825 1.00 0.00 C ATOM 338 CZ3 TRP A 24 -14.218 0.529 -6.038 1.00 0.00 C ATOM 339 CH2 TRP A 24 -15.133 1.214 -6.855 1.00 0.00 C ATOM 0 H TRP A 24 -10.099 3.095 -1.471 1.00 0.00 H new ATOM 0 HA TRP A 24 -12.731 4.172 -1.789 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -10.847 4.245 -3.455 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -10.985 2.512 -3.672 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -12.767 5.767 -4.386 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -14.626 5.409 -6.149 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -12.649 0.709 -4.571 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -15.886 3.143 -7.449 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -14.181 -0.550 -6.059 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -15.796 0.662 -7.505 1.00 0.00 H new ATOM 350 N LEU A 25 -12.454 0.905 -2.105 1.00 0.00 N ATOM 351 CA LEU A 25 -13.216 -0.374 -2.048 1.00 0.00 C ATOM 352 C LEU A 25 -14.016 -0.432 -0.745 1.00 0.00 C ATOM 353 O LEU A 25 -15.149 -0.872 -0.719 1.00 0.00 O ATOM 354 CB LEU A 25 -12.208 -1.533 -2.106 1.00 0.00 C ATOM 355 CG LEU A 25 -12.918 -2.920 -1.923 1.00 0.00 C ATOM 356 CD1 LEU A 25 -12.314 -3.955 -2.884 1.00 0.00 C ATOM 357 CD2 LEU A 25 -12.736 -3.439 -0.483 1.00 0.00 C ATOM 0 H LEU A 25 -11.453 0.795 -2.269 1.00 0.00 H new ATOM 0 HA LEU A 25 -13.911 -0.446 -2.885 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -11.684 -1.514 -3.062 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -11.456 -1.402 -1.328 1.00 0.00 H new ATOM 0 HG LEU A 25 -13.978 -2.781 -2.134 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -12.815 -4.914 -2.748 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -12.448 -3.619 -3.912 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -11.250 -4.068 -2.675 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -13.236 -4.402 -0.377 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -11.673 -3.556 -0.270 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -13.170 -2.726 0.218 1.00 0.00 H new ATOM 369 N LEU A 26 -13.440 0.018 0.335 1.00 0.00 N ATOM 370 CA LEU A 26 -14.173 0.002 1.630 1.00 0.00 C ATOM 371 C LEU A 26 -15.413 0.889 1.492 1.00 0.00 C ATOM 372 O LEU A 26 -16.386 0.734 2.204 1.00 0.00 O ATOM 373 CB LEU A 26 -13.249 0.538 2.737 1.00 0.00 C ATOM 374 CG LEU A 26 -14.005 0.704 4.073 1.00 0.00 C ATOM 375 CD1 LEU A 26 -14.680 -0.619 4.488 1.00 0.00 C ATOM 376 CD2 LEU A 26 -12.999 1.131 5.152 1.00 0.00 C ATOM 0 H LEU A 26 -12.493 0.396 0.376 1.00 0.00 H new ATOM 0 HA LEU A 26 -14.479 -1.011 1.890 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -12.410 -0.144 2.875 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -12.832 1.498 2.432 1.00 0.00 H new ATOM 0 HG LEU A 26 -14.782 1.459 3.956 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -15.207 -0.478 5.432 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -15.390 -0.923 3.718 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -13.921 -1.393 4.608 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -13.516 1.253 6.104 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -12.228 0.367 5.253 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -12.538 2.076 4.866 1.00 0.00 H new ATOM 388 N GLY A 27 -15.383 1.820 0.577 1.00 0.00 N ATOM 389 CA GLY A 27 -16.555 2.721 0.387 1.00 0.00 C ATOM 390 C GLY A 27 -17.731 1.926 -0.184 1.00 0.00 C ATOM 391 O GLY A 27 -18.876 2.179 0.137 1.00 0.00 O ATOM 0 H GLY A 27 -14.596 1.995 -0.048 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -16.837 3.172 1.338 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -16.293 3.536 -0.287 1.00 0.00 H new ATOM 395 N ARG A 28 -17.463 0.970 -1.031 1.00 0.00 N ATOM 396 CA ARG A 28 -18.572 0.167 -1.619 1.00 0.00 C ATOM 397 C ARG A 28 -19.319 -0.573 -0.509 1.00 0.00 C ATOM 398 O ARG A 28 -19.993 0.028 0.297 1.00 0.00 O ATOM 399 CB ARG A 28 -18.006 -0.849 -2.628 1.00 0.00 C ATOM 400 CG ARG A 28 -17.500 -0.134 -3.889 1.00 0.00 C ATOM 401 CD ARG A 28 -17.215 -1.174 -4.991 1.00 0.00 C ATOM 402 NE ARG A 28 -16.590 -2.387 -4.381 1.00 0.00 N ATOM 403 CZ ARG A 28 -16.150 -3.372 -5.134 1.00 0.00 C ATOM 404 NH1 ARG A 28 -16.269 -3.325 -6.438 1.00 0.00 N ATOM 405 NH2 ARG A 28 -15.595 -4.419 -4.580 1.00 0.00 N ATOM 0 H ARG A 28 -16.526 0.711 -1.341 1.00 0.00 H new ATOM 0 HA ARG A 28 -19.261 0.836 -2.134 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -17.191 -1.410 -2.170 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -18.777 -1.571 -2.897 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -18.243 0.584 -4.236 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -16.594 0.429 -3.662 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -18.141 -1.445 -5.499 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -16.551 -0.749 -5.744 1.00 0.00 H new ATOM 0 HE ARG A 28 -16.503 -2.452 -3.367 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -16.707 -2.518 -6.881 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -15.923 -4.096 -7.010 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -15.504 -4.471 -3.565 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -15.253 -5.183 -5.163 1.00 0.00 H new ATOM 419 N ARG A 29 -19.213 -1.876 -0.499 1.00 0.00 N ATOM 420 CA ARG A 29 -19.919 -2.721 0.514 1.00 0.00 C ATOM 421 C ARG A 29 -21.432 -2.537 0.343 1.00 0.00 C ATOM 422 O ARG A 29 -22.161 -2.333 1.292 1.00 0.00 O ATOM 423 CB ARG A 29 -19.478 -2.362 1.957 1.00 0.00 C ATOM 424 CG ARG A 29 -18.114 -2.999 2.275 1.00 0.00 C ATOM 425 CD ARG A 29 -17.067 -2.595 1.219 1.00 0.00 C ATOM 426 NE ARG A 29 -17.268 -3.394 -0.027 1.00 0.00 N ATOM 427 CZ ARG A 29 -16.975 -4.673 -0.070 1.00 0.00 C ATOM 428 NH1 ARG A 29 -16.551 -5.304 0.994 1.00 0.00 N ATOM 429 NH2 ARG A 29 -17.127 -5.330 -1.188 1.00 0.00 N ATOM 0 H ARG A 29 -18.652 -2.404 -1.168 1.00 0.00 H new ATOM 0 HA ARG A 29 -19.656 -3.766 0.352 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -19.415 -1.279 2.066 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -20.225 -2.711 2.670 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -17.781 -2.684 3.264 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -18.211 -4.084 2.302 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -17.153 -1.531 0.997 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -16.062 -2.759 1.609 1.00 0.00 H new ATOM 0 HE ARG A 29 -17.640 -2.937 -0.860 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -16.443 -4.802 1.875 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -16.328 -6.298 0.942 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -17.471 -4.849 -2.019 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -16.902 -6.324 -1.230 1.00 0.00 H new ATOM 443 N ASN A 30 -21.902 -2.629 -0.879 1.00 0.00 N ATOM 444 CA ASN A 30 -23.370 -2.488 -1.161 1.00 0.00 C ATOM 445 C ASN A 30 -23.732 -3.409 -2.327 1.00 0.00 C ATOM 446 O ASN A 30 -24.702 -3.193 -3.028 1.00 0.00 O ATOM 447 CB ASN A 30 -23.694 -1.035 -1.543 1.00 0.00 C ATOM 448 CG ASN A 30 -23.574 -0.141 -0.310 1.00 0.00 C ATOM 449 OD1 ASN A 30 -22.395 0.119 0.172 1.00 0.00 O flip ATOM 450 ND2 ASN A 30 -24.565 0.324 0.218 1.00 0.00 N flip ATOM 0 H ASN A 30 -21.325 -2.798 -1.703 1.00 0.00 H new ATOM 0 HA ASN A 30 -23.942 -2.757 -0.273 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -23.012 -0.692 -2.321 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -24.702 -0.972 -1.953 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -25.489 0.119 -0.162 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -24.473 0.920 1.041 1.00 0.00 H new ATOM 457 N LEU A 31 -22.955 -4.436 -2.541 1.00 0.00 N ATOM 458 CA LEU A 31 -23.243 -5.378 -3.661 1.00 0.00 C ATOM 459 C LEU A 31 -24.460 -6.239 -3.301 1.00 0.00 C ATOM 460 O LEU A 31 -24.365 -7.447 -3.213 1.00 0.00 O ATOM 461 CB LEU A 31 -22.015 -6.277 -3.902 1.00 0.00 C ATOM 462 CG LEU A 31 -20.724 -5.440 -3.884 1.00 0.00 C ATOM 463 CD1 LEU A 31 -19.540 -6.336 -4.265 1.00 0.00 C ATOM 464 CD2 LEU A 31 -20.826 -4.269 -4.880 1.00 0.00 C ATOM 0 H LEU A 31 -22.130 -4.664 -1.986 1.00 0.00 H new ATOM 0 HA LEU A 31 -23.458 -4.816 -4.570 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -21.966 -7.049 -3.134 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -22.112 -6.786 -4.861 1.00 0.00 H new ATOM 0 HG LEU A 31 -20.577 -5.033 -2.883 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -18.621 -5.749 -4.254 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -19.457 -7.153 -3.549 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -19.699 -6.743 -5.263 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -19.904 -3.688 -4.854 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -20.981 -4.659 -5.886 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -21.666 -3.630 -4.606 1.00 0.00 H new HETATM 476 N NH2 A 32 -25.610 -5.660 -3.088 1.00 0.00 N TER 479 NH2 A 32