USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 189 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD Set 1.1: A 20 THR OG1 : rot -87:sc= 0.214 USER MOD Set 1.2: A 28 THR OG1 : rot 120:sc= -0.264 USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.198 (180deg=-0.198) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 THR OG1 : rot 88:sc= 1.22 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -0.075 K(o=-0.075,f=-0.66) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.828 -3.989 -2.915 1.00 52.03 N ATOM 2 CA GLY A 1 5.226 -5.175 -2.459 1.00 50.21 C ATOM 3 C GLY A 1 5.574 -5.404 -1.015 1.00 64.21 C ATOM 4 O GLY A 1 5.278 -6.446 -0.450 1.00 31.42 O ATOM 0 H2 GLY A 1 5.583 -3.837 -3.914 1.00 52.03 H new ATOM 0 HA2 GLY A 1 4.144 -5.112 -2.576 1.00 50.21 H new ATOM 0 HA3 GLY A 1 5.563 -6.019 -3.061 1.00 50.21 H new ATOM 8 N LEU A 2 6.179 -4.403 -0.405 1.00 11.44 N ATOM 9 CA LEU A 2 6.611 -4.517 0.974 1.00 1.32 C ATOM 10 C LEU A 2 5.888 -3.475 1.826 1.00 53.02 C ATOM 11 O LEU A 2 5.966 -2.283 1.528 1.00 44.45 O ATOM 12 CB LEU A 2 8.124 -4.299 1.045 1.00 4.15 C ATOM 13 CG LEU A 2 8.782 -4.526 2.404 1.00 62.22 C ATOM 14 CD1 LEU A 2 8.598 -5.963 2.861 1.00 14.14 C ATOM 15 CD2 LEU A 2 10.254 -4.172 2.341 1.00 63.11 C ATOM 0 H LEU A 2 6.382 -3.504 -0.842 1.00 11.44 H new ATOM 0 HA LEU A 2 6.372 -5.510 1.356 1.00 1.32 H new ATOM 0 HB2 LEU A 2 8.598 -4.962 0.321 1.00 4.15 H new ATOM 0 HB3 LEU A 2 8.337 -3.278 0.729 1.00 4.15 H new ATOM 0 HG LEU A 2 8.298 -3.875 3.132 1.00 62.22 H new ATOM 0 HD11 LEU A 2 9.075 -6.100 3.831 1.00 14.14 H new ATOM 0 HD12 LEU A 2 7.534 -6.185 2.945 1.00 14.14 H new ATOM 0 HD13 LEU A 2 9.052 -6.637 2.135 1.00 14.14 H new ATOM 0 HD21 LEU A 2 10.710 -4.339 3.317 1.00 63.11 H new ATOM 0 HD22 LEU A 2 10.747 -4.798 1.598 1.00 63.11 H new ATOM 0 HD23 LEU A 2 10.365 -3.124 2.063 1.00 63.11 H new ATOM 27 N PRO A 3 5.131 -3.879 2.848 1.00 71.33 N ATOM 28 CA PRO A 3 4.430 -2.938 3.713 1.00 43.04 C ATOM 29 C PRO A 3 5.383 -2.151 4.618 1.00 33.45 C ATOM 30 O PRO A 3 5.671 -2.549 5.745 1.00 75.12 O ATOM 31 CB PRO A 3 3.475 -3.800 4.547 1.00 21.13 C ATOM 32 CG PRO A 3 3.529 -5.163 3.934 1.00 44.14 C ATOM 33 CD PRO A 3 4.864 -5.269 3.248 1.00 61.21 C ATOM 0 HA PRO A 3 3.908 -2.184 3.124 1.00 43.04 H new ATOM 0 HB2 PRO A 3 3.782 -3.827 5.592 1.00 21.13 H new ATOM 0 HB3 PRO A 3 2.462 -3.399 4.523 1.00 21.13 H new ATOM 0 HG2 PRO A 3 3.421 -5.936 4.695 1.00 44.14 H new ATOM 0 HG3 PRO A 3 2.715 -5.301 3.222 1.00 44.14 H new ATOM 0 HD2 PRO A 3 5.634 -5.653 3.917 1.00 61.21 H new ATOM 0 HD3 PRO A 3 4.826 -5.938 2.388 1.00 61.21 H new ATOM 41 N VAL A 4 5.944 -1.105 4.070 1.00 42.35 N ATOM 42 CA VAL A 4 6.817 -0.198 4.809 1.00 22.14 C ATOM 43 C VAL A 4 6.374 1.229 4.573 1.00 21.32 C ATOM 44 O VAL A 4 7.117 2.188 4.808 1.00 4.31 O ATOM 45 CB VAL A 4 8.325 -0.360 4.434 1.00 62.11 C ATOM 46 CG1 VAL A 4 8.878 -1.679 4.952 1.00 53.24 C ATOM 47 CG2 VAL A 4 8.537 -0.255 2.932 1.00 63.23 C ATOM 0 H VAL A 4 5.814 -0.847 3.092 1.00 42.35 H new ATOM 0 HA VAL A 4 6.730 -0.454 5.865 1.00 22.14 H new ATOM 0 HB VAL A 4 8.868 0.455 4.912 1.00 62.11 H new ATOM 0 HG11 VAL A 4 9.929 -1.766 4.677 1.00 53.24 H new ATOM 0 HG12 VAL A 4 8.783 -1.712 6.037 1.00 53.24 H new ATOM 0 HG13 VAL A 4 8.319 -2.505 4.513 1.00 53.24 H new ATOM 0 HG21 VAL A 4 9.597 -0.372 2.705 1.00 63.23 H new ATOM 0 HG22 VAL A 4 7.970 -1.038 2.429 1.00 63.23 H new ATOM 0 HG23 VAL A 4 8.197 0.720 2.584 1.00 63.23 H new ATOM 57 N CYS A 5 5.143 1.363 4.136 1.00 23.42 N ATOM 58 CA CYS A 5 4.593 2.652 3.844 1.00 53.52 C ATOM 59 C CYS A 5 3.874 3.190 5.038 1.00 24.20 C ATOM 60 O CYS A 5 3.794 4.397 5.243 1.00 2.11 O ATOM 61 CB CYS A 5 3.688 2.590 2.633 1.00 31.30 C ATOM 62 SG CYS A 5 4.541 2.003 1.137 1.00 23.41 S ATOM 0 H CYS A 5 4.505 0.584 3.976 1.00 23.42 H new ATOM 0 HA CYS A 5 5.409 3.334 3.606 1.00 53.52 H new ATOM 0 HB2 CYS A 5 2.848 1.930 2.848 1.00 31.30 H new ATOM 0 HB3 CYS A 5 3.275 3.581 2.444 1.00 31.30 H new ATOM 67 N GLY A 6 3.356 2.286 5.817 1.00 72.32 N ATOM 68 CA GLY A 6 2.688 2.627 7.037 1.00 53.41 C ATOM 69 C GLY A 6 1.311 3.190 6.832 1.00 21.31 C ATOM 70 O GLY A 6 0.650 3.593 7.793 1.00 73.40 O ATOM 0 H GLY A 6 3.386 1.285 5.622 1.00 72.32 H new ATOM 0 HA2 GLY A 6 2.618 1.738 7.664 1.00 53.41 H new ATOM 0 HA3 GLY A 6 3.291 3.354 7.581 1.00 53.41 H new ATOM 74 N GLU A 7 0.874 3.233 5.602 1.00 30.32 N ATOM 75 CA GLU A 7 -0.437 3.755 5.321 1.00 75.15 C ATOM 76 C GLU A 7 -1.308 2.717 4.649 1.00 54.20 C ATOM 77 O GLU A 7 -0.847 1.632 4.256 1.00 32.43 O ATOM 78 CB GLU A 7 -0.393 5.032 4.476 1.00 2.23 C ATOM 79 CG GLU A 7 0.043 4.821 3.048 1.00 3.55 C ATOM 80 CD GLU A 7 -0.001 6.094 2.250 1.00 20.31 C ATOM 81 OE1 GLU A 7 -1.096 6.483 1.800 1.00 64.41 O ATOM 82 OE2 GLU A 7 1.052 6.749 2.070 1.00 72.34 O ATOM 0 H GLU A 7 1.399 2.917 4.787 1.00 30.32 H new ATOM 0 HA GLU A 7 -0.875 4.014 6.285 1.00 75.15 H new ATOM 0 HB2 GLU A 7 -1.383 5.488 4.477 1.00 2.23 H new ATOM 0 HB3 GLU A 7 0.285 5.742 4.949 1.00 2.23 H new ATOM 0 HG2 GLU A 7 1.056 4.420 3.034 1.00 3.55 H new ATOM 0 HG3 GLU A 7 -0.601 4.077 2.579 1.00 3.55 H new ATOM 89 N THR A 8 -2.526 3.088 4.456 1.00 2.11 N ATOM 90 CA THR A 8 -3.516 2.239 3.914 1.00 20.35 C ATOM 91 C THR A 8 -4.207 2.930 2.765 1.00 20.40 C ATOM 92 O THR A 8 -4.248 4.160 2.705 1.00 43.54 O ATOM 93 CB THR A 8 -4.547 1.856 4.993 1.00 32.42 C ATOM 94 OG1 THR A 8 -4.935 3.021 5.762 1.00 22.24 O ATOM 95 CG2 THR A 8 -4.023 0.770 5.917 1.00 14.15 C ATOM 0 H THR A 8 -2.866 4.023 4.680 1.00 2.11 H new ATOM 0 HA THR A 8 -3.037 1.329 3.552 1.00 20.35 H new ATOM 0 HB THR A 8 -5.422 1.460 4.478 1.00 32.42 H new ATOM 0 HG1 THR A 8 -5.591 2.761 6.442 1.00 22.24 H new ATOM 0 HG21 THR A 8 -4.781 0.530 6.663 1.00 14.15 H new ATOM 0 HG22 THR A 8 -3.791 -0.122 5.335 1.00 14.15 H new ATOM 0 HG23 THR A 8 -3.121 1.122 6.417 1.00 14.15 H new ATOM 103 N CYS A 9 -4.750 2.170 1.893 1.00 33.11 N ATOM 104 CA CYS A 9 -5.426 2.672 0.756 1.00 74.15 C ATOM 105 C CYS A 9 -6.822 2.103 0.695 1.00 11.33 C ATOM 106 O CYS A 9 -7.042 1.090 0.099 1.00 64.32 O ATOM 107 CB CYS A 9 -4.649 2.322 -0.516 1.00 23.13 C ATOM 108 SG CYS A 9 -4.151 0.556 -0.615 1.00 70.14 S ATOM 0 H CYS A 9 -4.737 1.152 1.950 1.00 33.11 H new ATOM 0 HA CYS A 9 -5.494 3.757 0.832 1.00 74.15 H new ATOM 0 HB2 CYS A 9 -5.261 2.567 -1.384 1.00 23.13 H new ATOM 0 HB3 CYS A 9 -3.757 2.946 -0.569 1.00 23.13 H new ATOM 113 N VAL A 10 -7.758 2.719 1.365 1.00 14.41 N ATOM 114 CA VAL A 10 -9.121 2.218 1.307 1.00 12.10 C ATOM 115 C VAL A 10 -9.776 2.702 0.008 1.00 32.31 C ATOM 116 O VAL A 10 -10.670 2.060 -0.542 1.00 10.42 O ATOM 117 CB VAL A 10 -9.949 2.621 2.552 1.00 74.32 C ATOM 118 CG1 VAL A 10 -11.339 1.991 2.522 1.00 13.23 C ATOM 119 CG2 VAL A 10 -9.216 2.231 3.829 1.00 2.55 C ATOM 0 H VAL A 10 -7.618 3.546 1.945 1.00 14.41 H new ATOM 0 HA VAL A 10 -9.093 1.128 1.311 1.00 12.10 H new ATOM 0 HB VAL A 10 -10.072 3.704 2.535 1.00 74.32 H new ATOM 0 HG11 VAL A 10 -11.895 2.293 3.410 1.00 13.23 H new ATOM 0 HG12 VAL A 10 -11.870 2.324 1.630 1.00 13.23 H new ATOM 0 HG13 VAL A 10 -11.246 0.905 2.505 1.00 13.23 H new ATOM 0 HG21 VAL A 10 -9.812 2.522 4.694 1.00 2.55 H new ATOM 0 HG22 VAL A 10 -9.058 1.153 3.843 1.00 2.55 H new ATOM 0 HG23 VAL A 10 -8.252 2.739 3.865 1.00 2.55 H new ATOM 129 N GLY A 11 -9.275 3.805 -0.503 1.00 55.20 N ATOM 130 CA GLY A 11 -9.743 4.322 -1.767 1.00 1.13 C ATOM 131 C GLY A 11 -8.935 3.755 -2.916 1.00 52.02 C ATOM 132 O GLY A 11 -9.339 3.836 -4.082 1.00 12.00 O ATOM 0 H GLY A 11 -8.543 4.361 -0.061 1.00 55.20 H new ATOM 0 HA2 GLY A 11 -10.796 4.072 -1.899 1.00 1.13 H new ATOM 0 HA3 GLY A 11 -9.671 5.410 -1.769 1.00 1.13 H new ATOM 136 N GLY A 12 -7.786 3.185 -2.592 1.00 63.10 N ATOM 137 CA GLY A 12 -6.949 2.579 -3.603 1.00 34.13 C ATOM 138 C GLY A 12 -5.840 3.496 -4.051 1.00 34.22 C ATOM 139 O GLY A 12 -5.200 3.263 -5.073 1.00 2.40 O ATOM 0 H GLY A 12 -7.417 3.131 -1.643 1.00 63.10 H new ATOM 0 HA2 GLY A 12 -6.519 1.657 -3.211 1.00 34.13 H new ATOM 0 HA3 GLY A 12 -7.561 2.306 -4.462 1.00 34.13 H new ATOM 143 N THR A 13 -5.607 4.528 -3.292 1.00 30.35 N ATOM 144 CA THR A 13 -4.600 5.486 -3.605 1.00 54.54 C ATOM 145 C THR A 13 -3.736 5.725 -2.374 1.00 0.35 C ATOM 146 O THR A 13 -4.243 6.015 -1.282 1.00 32.32 O ATOM 147 CB THR A 13 -5.241 6.811 -4.045 1.00 34.24 C ATOM 148 OG1 THR A 13 -6.259 6.542 -5.031 1.00 70.03 O ATOM 149 CG2 THR A 13 -4.196 7.742 -4.649 1.00 41.14 C ATOM 0 H THR A 13 -6.118 4.725 -2.432 1.00 30.35 H new ATOM 0 HA THR A 13 -3.987 5.104 -4.421 1.00 54.54 H new ATOM 0 HB THR A 13 -5.678 7.294 -3.171 1.00 34.24 H new ATOM 0 HG1 THR A 13 -6.672 7.385 -5.313 1.00 70.03 H new ATOM 0 HG21 THR A 13 -4.672 8.674 -4.954 1.00 41.14 H new ATOM 0 HG22 THR A 13 -3.425 7.953 -3.908 1.00 41.14 H new ATOM 0 HG23 THR A 13 -3.743 7.265 -5.518 1.00 41.14 H new ATOM 157 N CYS A 14 -2.485 5.540 -2.529 1.00 24.31 N ATOM 158 CA CYS A 14 -1.536 5.769 -1.465 1.00 33.15 C ATOM 159 C CYS A 14 -0.884 7.139 -1.643 1.00 64.01 C ATOM 160 O CYS A 14 -0.816 7.665 -2.760 1.00 31.43 O ATOM 161 CB CYS A 14 -0.495 4.659 -1.456 1.00 31.11 C ATOM 162 SG CYS A 14 -1.230 2.990 -1.403 1.00 64.15 S ATOM 0 H CYS A 14 -2.064 5.221 -3.402 1.00 24.31 H new ATOM 0 HA CYS A 14 -2.050 5.759 -0.504 1.00 33.15 H new ATOM 0 HB2 CYS A 14 0.129 4.747 -2.345 1.00 31.11 H new ATOM 0 HB3 CYS A 14 0.159 4.789 -0.594 1.00 31.11 H new ATOM 167 N ASN A 15 -0.449 7.728 -0.555 1.00 61.03 N ATOM 168 CA ASN A 15 0.166 9.042 -0.578 1.00 42.01 C ATOM 169 C ASN A 15 1.656 8.944 -0.822 1.00 31.42 C ATOM 170 O ASN A 15 2.171 9.537 -1.780 1.00 24.44 O ATOM 171 CB ASN A 15 -0.111 9.789 0.740 1.00 42.51 C ATOM 172 CG ASN A 15 0.507 11.187 0.791 1.00 2.10 C ATOM 173 OD1 ASN A 15 -0.093 12.159 0.327 1.00 72.14 O ATOM 174 ND2 ASN A 15 1.654 11.314 1.408 1.00 43.51 N ATOM 0 H ASN A 15 -0.510 7.313 0.375 1.00 61.03 H new ATOM 0 HA ASN A 15 -0.275 9.604 -1.401 1.00 42.01 H new ATOM 0 HB2 ASN A 15 -1.189 9.871 0.882 1.00 42.51 H new ATOM 0 HB3 ASN A 15 0.276 9.199 1.571 1.00 42.51 H new ATOM 0 HD21 ASN A 15 2.076 12.236 1.516 1.00 43.51 H new ATOM 0 HD22 ASN A 15 2.126 10.491 1.781 1.00 43.51 H new ATOM 181 N THR A 16 2.327 8.182 0.035 1.00 13.45 N ATOM 182 CA THR A 16 3.778 8.012 0.013 1.00 24.41 C ATOM 183 C THR A 16 4.318 7.624 -1.398 1.00 51.22 C ATOM 184 O THR A 16 4.023 6.528 -1.908 1.00 60.44 O ATOM 185 CB THR A 16 4.194 6.947 1.057 1.00 11.43 C ATOM 186 OG1 THR A 16 3.568 7.260 2.322 1.00 1.44 O ATOM 187 CG2 THR A 16 5.704 6.937 1.253 1.00 34.01 C ATOM 0 H THR A 16 1.870 7.655 0.779 1.00 13.45 H new ATOM 0 HA THR A 16 4.222 8.975 0.266 1.00 24.41 H new ATOM 0 HB THR A 16 3.878 5.968 0.698 1.00 11.43 H new ATOM 0 HG1 THR A 16 2.685 6.837 2.363 1.00 1.44 H new ATOM 0 HG21 THR A 16 5.970 6.180 1.991 1.00 34.01 H new ATOM 0 HG22 THR A 16 6.192 6.708 0.306 1.00 34.01 H new ATOM 0 HG23 THR A 16 6.032 7.916 1.603 1.00 34.01 H new ATOM 195 N PRO A 17 5.082 8.540 -2.051 1.00 30.20 N ATOM 196 CA PRO A 17 5.681 8.292 -3.363 1.00 72.42 C ATOM 197 C PRO A 17 6.590 7.083 -3.311 1.00 5.23 C ATOM 198 O PRO A 17 7.524 7.024 -2.500 1.00 53.34 O ATOM 199 CB PRO A 17 6.501 9.555 -3.641 1.00 11.41 C ATOM 200 CG PRO A 17 5.881 10.595 -2.790 1.00 32.33 C ATOM 201 CD PRO A 17 5.419 9.884 -1.557 1.00 3.33 C ATOM 0 HA PRO A 17 4.935 8.091 -4.132 1.00 72.42 H new ATOM 0 HB2 PRO A 17 7.551 9.410 -3.388 1.00 11.41 H new ATOM 0 HB3 PRO A 17 6.462 9.830 -4.695 1.00 11.41 H new ATOM 0 HG2 PRO A 17 6.597 11.379 -2.545 1.00 32.33 H new ATOM 0 HG3 PRO A 17 5.047 11.074 -3.302 1.00 32.33 H new ATOM 0 HD2 PRO A 17 6.199 9.850 -0.796 1.00 3.33 H new ATOM 0 HD3 PRO A 17 4.556 10.376 -1.108 1.00 3.33 H new ATOM 209 N GLY A 18 6.299 6.120 -4.128 1.00 71.43 N ATOM 210 CA GLY A 18 7.044 4.905 -4.131 1.00 72.54 C ATOM 211 C GLY A 18 6.221 3.775 -3.586 1.00 51.51 C ATOM 212 O GLY A 18 6.669 2.631 -3.535 1.00 41.04 O ATOM 0 H GLY A 18 5.540 6.155 -4.809 1.00 71.43 H new ATOM 0 HA2 GLY A 18 7.364 4.671 -5.147 1.00 72.54 H new ATOM 0 HA3 GLY A 18 7.947 5.025 -3.532 1.00 72.54 H new ATOM 216 N CYS A 19 5.026 4.090 -3.140 1.00 10.01 N ATOM 217 CA CYS A 19 4.134 3.074 -2.666 1.00 72.02 C ATOM 218 C CYS A 19 3.052 2.805 -3.668 1.00 41.30 C ATOM 219 O CYS A 19 2.752 3.631 -4.528 1.00 53.21 O ATOM 220 CB CYS A 19 3.525 3.421 -1.326 1.00 43.32 C ATOM 221 SG CYS A 19 4.748 3.667 -0.001 1.00 15.11 S ATOM 0 H CYS A 19 4.657 5.040 -3.098 1.00 10.01 H new ATOM 0 HA CYS A 19 4.731 2.172 -2.531 1.00 72.02 H new ATOM 0 HB2 CYS A 19 2.931 4.329 -1.432 1.00 43.32 H new ATOM 0 HB3 CYS A 19 2.841 2.625 -1.032 1.00 43.32 H new ATOM 226 N THR A 20 2.479 1.668 -3.538 1.00 13.14 N ATOM 227 CA THR A 20 1.479 1.165 -4.396 1.00 72.41 C ATOM 228 C THR A 20 0.394 0.505 -3.566 1.00 60.01 C ATOM 229 O THR A 20 0.681 -0.077 -2.508 1.00 33.24 O ATOM 230 CB THR A 20 2.108 0.093 -5.291 1.00 15.53 C ATOM 231 OG1 THR A 20 2.974 -0.755 -4.484 1.00 52.30 O ATOM 232 CG2 THR A 20 2.892 0.700 -6.439 1.00 1.21 C ATOM 0 H THR A 20 2.712 1.025 -2.781 1.00 13.14 H new ATOM 0 HA THR A 20 1.058 1.976 -4.991 1.00 72.41 H new ATOM 0 HB THR A 20 1.305 -0.500 -5.728 1.00 15.53 H new ATOM 0 HG1 THR A 20 3.868 -0.358 -4.436 1.00 52.30 H new ATOM 0 HG21 THR A 20 3.321 -0.096 -7.048 1.00 1.21 H new ATOM 0 HG22 THR A 20 2.227 1.308 -7.052 1.00 1.21 H new ATOM 0 HG23 THR A 20 3.692 1.325 -6.043 1.00 1.21 H new ATOM 240 N CYS A 21 -0.823 0.593 -4.007 1.00 24.21 N ATOM 241 CA CYS A 21 -1.901 -0.094 -3.349 1.00 22.22 C ATOM 242 C CYS A 21 -2.040 -1.452 -4.011 1.00 21.35 C ATOM 243 O CYS A 21 -2.885 -1.655 -4.877 1.00 43.00 O ATOM 244 CB CYS A 21 -3.210 0.696 -3.453 1.00 31.10 C ATOM 245 SG CYS A 21 -4.599 0.005 -2.511 1.00 30.11 S ATOM 0 H CYS A 21 -1.100 1.136 -4.825 1.00 24.21 H new ATOM 0 HA CYS A 21 -1.684 -0.203 -2.286 1.00 22.22 H new ATOM 0 HB2 CYS A 21 -3.030 1.715 -3.111 1.00 31.10 H new ATOM 0 HB3 CYS A 21 -3.497 0.758 -4.503 1.00 31.10 H new ATOM 250 N SER A 22 -1.148 -2.348 -3.663 1.00 75.41 N ATOM 251 CA SER A 22 -1.100 -3.649 -4.296 1.00 12.14 C ATOM 252 C SER A 22 -1.971 -4.650 -3.550 1.00 45.23 C ATOM 253 O SER A 22 -2.615 -5.504 -4.157 1.00 60.53 O ATOM 254 CB SER A 22 0.357 -4.142 -4.389 1.00 72.44 C ATOM 255 OG SER A 22 0.473 -5.345 -5.155 1.00 71.11 O ATOM 0 H SER A 22 -0.442 -2.201 -2.942 1.00 75.41 H new ATOM 0 HA SER A 22 -1.497 -3.557 -5.307 1.00 12.14 H new ATOM 0 HB2 SER A 22 0.974 -3.365 -4.841 1.00 72.44 H new ATOM 0 HB3 SER A 22 0.745 -4.314 -3.385 1.00 72.44 H new ATOM 0 HG SER A 22 1.413 -5.621 -5.190 1.00 71.11 H new ATOM 261 N TRP A 23 -2.010 -4.543 -2.247 1.00 51.20 N ATOM 262 CA TRP A 23 -2.797 -5.454 -1.463 1.00 24.23 C ATOM 263 C TRP A 23 -3.818 -4.682 -0.689 1.00 25.13 C ATOM 264 O TRP A 23 -3.655 -4.440 0.501 1.00 40.32 O ATOM 265 CB TRP A 23 -1.927 -6.316 -0.535 1.00 20.53 C ATOM 266 CG TRP A 23 -0.929 -7.171 -1.261 1.00 14.12 C ATOM 267 CD1 TRP A 23 0.408 -6.945 -1.380 1.00 53.30 C ATOM 268 CD2 TRP A 23 -1.196 -8.376 -1.985 1.00 43.05 C ATOM 269 NE1 TRP A 23 0.993 -7.941 -2.123 1.00 34.21 N ATOM 270 CE2 TRP A 23 0.032 -8.831 -2.506 1.00 40.30 C ATOM 271 CE3 TRP A 23 -2.350 -9.118 -2.240 1.00 4.44 C ATOM 272 CZ2 TRP A 23 0.134 -9.993 -3.265 1.00 2.12 C ATOM 273 CZ3 TRP A 23 -2.249 -10.270 -2.993 1.00 40.42 C ATOM 274 CH2 TRP A 23 -1.015 -10.697 -3.497 1.00 24.12 C ATOM 0 H TRP A 23 -1.508 -3.836 -1.710 1.00 51.20 H new ATOM 0 HA TRP A 23 -3.303 -6.145 -2.138 1.00 24.23 H new ATOM 0 HB2 TRP A 23 -1.396 -5.664 0.159 1.00 20.53 H new ATOM 0 HB3 TRP A 23 -2.575 -6.958 0.062 1.00 20.53 H new ATOM 0 HD1 TRP A 23 0.933 -6.104 -0.952 1.00 53.30 H new ATOM 0 HE1 TRP A 23 1.985 -8.005 -2.352 1.00 34.21 H new ATOM 0 HE3 TRP A 23 -3.306 -8.796 -1.855 1.00 4.44 H new ATOM 0 HZ2 TRP A 23 1.084 -10.326 -3.656 1.00 2.12 H new ATOM 0 HZ3 TRP A 23 -3.136 -10.851 -3.197 1.00 40.42 H new ATOM 0 HH2 TRP A 23 -0.969 -11.603 -4.083 1.00 24.12 H new ATOM 285 N TRP A 24 -4.843 -4.261 -1.393 1.00 11.34 N ATOM 286 CA TRP A 24 -5.903 -3.419 -0.861 1.00 2.04 C ATOM 287 C TRP A 24 -6.511 -4.057 0.407 1.00 0.41 C ATOM 288 O TRP A 24 -6.750 -5.272 0.442 1.00 72.11 O ATOM 289 CB TRP A 24 -6.974 -3.210 -1.953 1.00 23.14 C ATOM 290 CG TRP A 24 -8.033 -2.217 -1.606 1.00 52.03 C ATOM 291 CD1 TRP A 24 -8.022 -0.887 -1.890 1.00 51.12 C ATOM 292 CD2 TRP A 24 -9.262 -2.469 -0.908 1.00 50.13 C ATOM 293 NE1 TRP A 24 -9.174 -0.301 -1.405 1.00 2.15 N ATOM 294 CE2 TRP A 24 -9.939 -1.249 -0.801 1.00 73.03 C ATOM 295 CE3 TRP A 24 -9.845 -3.607 -0.362 1.00 73.15 C ATOM 296 CZ2 TRP A 24 -11.172 -1.135 -0.172 1.00 72.11 C ATOM 297 CZ3 TRP A 24 -11.066 -3.494 0.262 1.00 51.42 C ATOM 298 CH2 TRP A 24 -11.718 -2.265 0.352 1.00 42.31 C ATOM 0 H TRP A 24 -4.971 -4.498 -2.377 1.00 11.34 H new ATOM 0 HA TRP A 24 -5.497 -2.449 -0.576 1.00 2.04 H new ATOM 0 HB2 TRP A 24 -6.480 -2.889 -2.870 1.00 23.14 H new ATOM 0 HB3 TRP A 24 -7.449 -4.168 -2.165 1.00 23.14 H new ATOM 0 HD1 TRP A 24 -7.233 -0.369 -2.415 1.00 51.12 H new ATOM 0 HE1 TRP A 24 -9.413 0.687 -1.487 1.00 2.15 H new ATOM 0 HE3 TRP A 24 -9.348 -4.564 -0.427 1.00 73.15 H new ATOM 0 HZ2 TRP A 24 -11.679 -0.184 -0.102 1.00 72.11 H new ATOM 0 HZ3 TRP A 24 -11.527 -4.372 0.689 1.00 51.42 H new ATOM 0 HH2 TRP A 24 -12.676 -2.209 0.848 1.00 42.31 H new ATOM 309 N PRO A 25 -6.770 -3.263 1.467 1.00 5.50 N ATOM 310 CA PRO A 25 -6.567 -1.814 1.487 1.00 74.12 C ATOM 311 C PRO A 25 -5.233 -1.396 2.125 1.00 42.14 C ATOM 312 O PRO A 25 -5.135 -0.338 2.730 1.00 35.12 O ATOM 313 CB PRO A 25 -7.730 -1.364 2.375 1.00 35.54 C ATOM 314 CG PRO A 25 -7.928 -2.482 3.356 1.00 31.41 C ATOM 315 CD PRO A 25 -7.306 -3.725 2.752 1.00 1.21 C ATOM 0 HA PRO A 25 -6.536 -1.382 0.487 1.00 74.12 H new ATOM 0 HB2 PRO A 25 -7.498 -0.429 2.885 1.00 35.54 H new ATOM 0 HB3 PRO A 25 -8.631 -1.191 1.787 1.00 35.54 H new ATOM 0 HG2 PRO A 25 -7.460 -2.243 4.311 1.00 31.41 H new ATOM 0 HG3 PRO A 25 -8.989 -2.639 3.551 1.00 31.41 H new ATOM 0 HD2 PRO A 25 -6.520 -4.129 3.390 1.00 1.21 H new ATOM 0 HD3 PRO A 25 -8.044 -4.515 2.616 1.00 1.21 H new ATOM 323 N VAL A 26 -4.222 -2.197 1.971 1.00 3.25 N ATOM 324 CA VAL A 26 -2.922 -1.897 2.527 1.00 74.13 C ATOM 325 C VAL A 26 -1.974 -1.473 1.409 1.00 52.30 C ATOM 326 O VAL A 26 -1.974 -2.059 0.308 1.00 24.23 O ATOM 327 CB VAL A 26 -2.328 -3.128 3.280 1.00 34.31 C ATOM 328 CG1 VAL A 26 -0.946 -2.825 3.855 1.00 52.21 C ATOM 329 CG2 VAL A 26 -3.269 -3.577 4.387 1.00 75.25 C ATOM 0 H VAL A 26 -4.267 -3.078 1.458 1.00 3.25 H new ATOM 0 HA VAL A 26 -3.038 -1.085 3.245 1.00 74.13 H new ATOM 0 HB VAL A 26 -2.218 -3.935 2.555 1.00 34.31 H new ATOM 0 HG11 VAL A 26 -0.566 -3.706 4.372 1.00 52.21 H new ATOM 0 HG12 VAL A 26 -0.266 -2.557 3.046 1.00 52.21 H new ATOM 0 HG13 VAL A 26 -1.018 -1.995 4.558 1.00 52.21 H new ATOM 0 HG21 VAL A 26 -2.840 -4.436 4.903 1.00 75.25 H new ATOM 0 HG22 VAL A 26 -3.411 -2.762 5.097 1.00 75.25 H new ATOM 0 HG23 VAL A 26 -4.231 -3.855 3.956 1.00 75.25 H new ATOM 339 N CYS A 27 -1.186 -0.460 1.667 1.00 34.24 N ATOM 340 CA CYS A 27 -0.237 -0.038 0.713 1.00 73.55 C ATOM 341 C CYS A 27 1.036 -0.790 0.920 1.00 40.03 C ATOM 342 O CYS A 27 1.363 -1.235 2.024 1.00 62.45 O ATOM 343 CB CYS A 27 0.064 1.436 0.821 1.00 34.41 C ATOM 344 SG CYS A 27 -1.351 2.544 0.573 1.00 45.02 S ATOM 0 H CYS A 27 -1.196 0.077 2.534 1.00 34.24 H new ATOM 0 HA CYS A 27 -0.659 -0.232 -0.273 1.00 73.55 H new ATOM 0 HB2 CYS A 27 0.487 1.631 1.806 1.00 34.41 H new ATOM 0 HB3 CYS A 27 0.832 1.687 0.089 1.00 34.41 H new ATOM 349 N THR A 28 1.740 -0.909 -0.109 1.00 64.42 N ATOM 350 CA THR A 28 2.978 -1.577 -0.131 1.00 21.25 C ATOM 351 C THR A 28 3.957 -0.731 -0.847 1.00 52.04 C ATOM 352 O THR A 28 3.571 0.212 -1.506 1.00 24.45 O ATOM 353 CB THR A 28 2.862 -2.940 -0.809 1.00 43.45 C ATOM 354 OG1 THR A 28 2.029 -2.848 -1.986 1.00 63.23 O ATOM 355 CG2 THR A 28 2.325 -3.973 0.154 1.00 4.43 C ATOM 0 H THR A 28 1.467 -0.528 -1.015 1.00 64.42 H new ATOM 0 HA THR A 28 3.308 -1.750 0.893 1.00 21.25 H new ATOM 0 HB THR A 28 3.858 -3.257 -1.119 1.00 43.45 H new ATOM 0 HG1 THR A 28 2.547 -3.111 -2.775 1.00 63.23 H new ATOM 0 HG21 THR A 28 2.251 -4.937 -0.350 1.00 4.43 H new ATOM 0 HG22 THR A 28 2.999 -4.061 1.006 1.00 4.43 H new ATOM 0 HG23 THR A 28 1.338 -3.668 0.501 1.00 4.43 H new ATOM 363 N ARG A 29 5.192 -1.038 -0.721 1.00 44.03 N ATOM 364 CA ARG A 29 6.196 -0.270 -1.359 1.00 14.40 C ATOM 365 C ARG A 29 6.430 -0.833 -2.744 1.00 70.52 C ATOM 366 O ARG A 29 5.893 -0.348 -3.724 1.00 25.12 O ATOM 367 CB ARG A 29 7.461 -0.328 -0.522 1.00 2.14 C ATOM 368 CG ARG A 29 8.448 0.732 -0.793 1.00 50.50 C ATOM 369 CD ARG A 29 7.941 2.056 -0.335 1.00 24.03 C ATOM 370 NE ARG A 29 9.054 2.961 -0.206 1.00 12.30 N ATOM 371 CZ ARG A 29 9.030 4.279 -0.401 1.00 43.11 C ATOM 372 NH1 ARG A 29 7.896 4.896 -0.711 1.00 73.31 N ATOM 373 NH2 ARG A 29 10.140 4.978 -0.257 1.00 64.13 N ATOM 0 H ARG A 29 5.538 -1.827 -0.174 1.00 44.03 H new ATOM 0 HA ARG A 29 5.891 0.772 -1.454 1.00 14.40 H new ATOM 0 HB2 ARG A 29 7.182 -0.281 0.531 1.00 2.14 H new ATOM 0 HB3 ARG A 29 7.938 -1.295 -0.682 1.00 2.14 H new ATOM 0 HG2 ARG A 29 9.385 0.501 -0.286 1.00 50.50 H new ATOM 0 HG3 ARG A 29 8.664 0.770 -1.861 1.00 50.50 H new ATOM 0 HD2 ARG A 29 7.216 2.449 -1.047 1.00 24.03 H new ATOM 0 HD3 ARG A 29 7.426 1.953 0.620 1.00 24.03 H new ATOM 0 HE ARG A 29 9.950 2.552 0.061 1.00 12.30 H new ATOM 0 HH11 ARG A 29 7.033 4.361 -0.802 1.00 73.31 H new ATOM 0 HH12 ARG A 29 7.888 5.905 -0.858 1.00 73.31 H new ATOM 0 HH21 ARG A 29 11.008 4.509 0.002 1.00 64.13 H new ATOM 0 HH22 ARG A 29 10.130 5.987 -0.405 1.00 64.13 H new ATOM 387 N ASN A 30 7.125 -1.922 -2.776 1.00 51.15 N ATOM 388 CA ASN A 30 7.466 -2.642 -3.952 1.00 44.35 C ATOM 389 C ASN A 30 6.883 -3.998 -3.752 1.00 60.04 C ATOM 390 O ASN A 30 7.295 -4.989 -4.327 1.00 1.11 O ATOM 391 CB ASN A 30 8.990 -2.705 -4.032 1.00 62.34 C ATOM 392 CG ASN A 30 9.629 -3.280 -2.768 1.00 65.42 C ATOM 393 OD1 ASN A 30 9.855 -2.560 -1.798 1.00 40.42 O ATOM 394 ND2 ASN A 30 9.929 -4.539 -2.769 1.00 31.24 N ATOM 0 H ASN A 30 7.491 -2.357 -1.929 1.00 51.15 H new ATOM 0 HA ASN A 30 7.095 -2.192 -4.873 1.00 44.35 H new ATOM 0 HB2 ASN A 30 9.279 -3.314 -4.888 1.00 62.34 H new ATOM 0 HB3 ASN A 30 9.381 -1.703 -4.207 1.00 62.34 H new ATOM 0 HD21 ASN A 30 10.366 -4.960 -1.949 1.00 31.24 H new ATOM 0 HD22 ASN A 30 9.729 -5.110 -3.590 1.00 31.24 H new TER 401 ASN A 30