USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 179 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 CYS H2 : A 1 CYS N : A 29 VAL C :(NH2R) USER MOD Set 1.1: A 18 THR OG1 : rot 139:sc= 0.856 USER MOD Set 1.2: A 23 THR OG1 : rot 27:sc= 1.03 USER MOD Single : A 1 CYS N :NH3+ -91:sc= 1 (180deg=-0.368) USER MOD Single : A 4 THR OG1 : rot 46:sc= 0.0701 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= 0.831 K(o=0.83,f=0) USER MOD Single : A 12 THR OG1 : rot -68:sc= 0.421 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 2.967 1.625 4.965 1.00 0.00 N ATOM 2 CA CYS A 1 2.228 2.765 4.428 1.00 0.00 C ATOM 3 C CYS A 1 0.938 2.993 5.214 1.00 0.00 C ATOM 4 O CYS A 1 0.531 4.130 5.442 1.00 0.00 O ATOM 5 CB CYS A 1 1.914 2.514 2.954 1.00 0.00 C ATOM 6 SG CYS A 1 3.224 1.583 2.092 1.00 0.00 S ATOM 0 H1 CYS A 1 3.633 1.955 5.692 1.00 0.00 H new ATOM 0 H3 CYS A 1 3.494 1.160 4.198 1.00 0.00 H new ATOM 0 HA CYS A 1 2.841 3.661 4.521 1.00 0.00 H new ATOM 0 HB2 CYS A 1 0.976 1.965 2.877 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.766 3.470 2.452 1.00 0.00 H new ATOM 11 N GLY A 2 0.317 1.896 5.638 1.00 0.00 N ATOM 12 CA GLY A 2 -0.909 1.979 6.410 1.00 0.00 C ATOM 13 C GLY A 2 -2.067 2.555 5.621 1.00 0.00 C ATOM 14 O GLY A 2 -2.829 3.374 6.132 1.00 0.00 O ATOM 0 H GLY A 2 0.644 0.946 5.459 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -1.177 0.984 6.764 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -0.735 2.595 7.292 1.00 0.00 H new ATOM 18 N GLU A 3 -2.208 2.123 4.377 1.00 0.00 N ATOM 19 CA GLU A 3 -3.285 2.606 3.529 1.00 0.00 C ATOM 20 C GLU A 3 -3.824 1.487 2.646 1.00 0.00 C ATOM 21 O GLU A 3 -3.072 0.628 2.169 1.00 0.00 O ATOM 22 CB GLU A 3 -2.816 3.774 2.659 1.00 0.00 C ATOM 23 CG GLU A 3 -1.752 3.395 1.644 1.00 0.00 C ATOM 24 CD GLU A 3 -1.638 4.407 0.528 1.00 0.00 C ATOM 25 OE1 GLU A 3 -2.669 4.714 -0.101 1.00 0.00 O ATOM 26 OE2 GLU A 3 -0.522 4.891 0.266 1.00 0.00 O ATOM 0 H GLU A 3 -1.592 1.441 3.934 1.00 0.00 H new ATOM 0 HA GLU A 3 -4.086 2.956 4.181 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -3.675 4.190 2.133 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -2.425 4.561 3.304 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -0.790 3.302 2.147 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -1.987 2.418 1.223 1.00 0.00 H new ATOM 33 N THR A 4 -5.126 1.507 2.432 1.00 0.00 N ATOM 34 CA THR A 4 -5.784 0.517 1.606 1.00 0.00 C ATOM 35 C THR A 4 -5.956 1.042 0.181 1.00 0.00 C ATOM 36 O THR A 4 -6.670 2.017 -0.052 1.00 0.00 O ATOM 37 CB THR A 4 -7.152 0.145 2.209 1.00 0.00 C ATOM 38 OG1 THR A 4 -7.826 1.331 2.653 1.00 0.00 O ATOM 39 CG2 THR A 4 -6.987 -0.812 3.382 1.00 0.00 C ATOM 0 H THR A 4 -5.754 2.208 2.825 1.00 0.00 H new ATOM 0 HA THR A 4 -5.162 -0.378 1.572 1.00 0.00 H new ATOM 0 HB THR A 4 -7.743 -0.348 1.437 1.00 0.00 H new ATOM 0 HG1 THR A 4 -7.760 2.023 1.962 1.00 0.00 H new ATOM 0 HG21 THR A 4 -7.967 -1.059 3.790 1.00 0.00 H new ATOM 0 HG22 THR A 4 -6.495 -1.723 3.042 1.00 0.00 H new ATOM 0 HG23 THR A 4 -6.381 -0.339 4.155 1.00 0.00 H new ATOM 47 N CYS A 5 -5.292 0.406 -0.775 1.00 0.00 N ATOM 48 CA CYS A 5 -5.374 0.836 -2.165 1.00 0.00 C ATOM 49 C CYS A 5 -6.531 0.157 -2.891 1.00 0.00 C ATOM 50 O CYS A 5 -6.337 -0.522 -3.897 1.00 0.00 O ATOM 51 CB CYS A 5 -4.049 0.577 -2.894 1.00 0.00 C ATOM 52 SG CYS A 5 -3.499 -1.162 -2.881 1.00 0.00 S ATOM 0 H CYS A 5 -4.694 -0.405 -0.615 1.00 0.00 H new ATOM 0 HA CYS A 5 -5.564 1.909 -2.168 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.149 0.904 -3.929 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.273 1.193 -2.439 1.00 0.00 H new ATOM 57 N PHE A 6 -7.743 0.357 -2.379 1.00 0.00 N ATOM 58 CA PHE A 6 -8.938 -0.227 -2.987 1.00 0.00 C ATOM 59 C PHE A 6 -9.076 0.220 -4.438 1.00 0.00 C ATOM 60 O PHE A 6 -9.502 -0.550 -5.298 1.00 0.00 O ATOM 61 CB PHE A 6 -10.196 0.161 -2.204 1.00 0.00 C ATOM 62 CG PHE A 6 -10.475 -0.715 -1.014 1.00 0.00 C ATOM 63 CD1 PHE A 6 -9.494 -0.968 -0.070 1.00 0.00 C ATOM 64 CD2 PHE A 6 -11.726 -1.288 -0.844 1.00 0.00 C ATOM 65 CE1 PHE A 6 -9.756 -1.774 1.022 1.00 0.00 C ATOM 66 CE2 PHE A 6 -11.993 -2.094 0.246 1.00 0.00 C ATOM 67 CZ PHE A 6 -11.007 -2.337 1.181 1.00 0.00 C ATOM 0 H PHE A 6 -7.924 0.918 -1.546 1.00 0.00 H new ATOM 0 HA PHE A 6 -8.829 -1.311 -2.959 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -10.097 1.193 -1.866 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -11.054 0.127 -2.876 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -8.514 -0.531 -0.188 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -12.501 -1.102 -1.573 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -8.982 -1.964 1.751 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -12.972 -2.533 0.366 1.00 0.00 H new ATOM 0 HZ PHE A 6 -11.213 -2.966 2.035 1.00 0.00 H new ATOM 77 N GLY A 7 -8.703 1.466 -4.706 1.00 0.00 N ATOM 78 CA GLY A 7 -8.785 1.992 -6.053 1.00 0.00 C ATOM 79 C GLY A 7 -7.529 1.725 -6.864 1.00 0.00 C ATOM 80 O GLY A 7 -7.308 2.356 -7.896 1.00 0.00 O ATOM 0 H GLY A 7 -8.345 2.122 -4.012 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -9.641 1.548 -6.560 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -8.962 3.067 -6.009 1.00 0.00 H new ATOM 84 N GLY A 8 -6.702 0.790 -6.401 1.00 0.00 N ATOM 85 CA GLY A 8 -5.476 0.452 -7.106 1.00 0.00 C ATOM 86 C GLY A 8 -4.360 1.468 -6.904 1.00 0.00 C ATOM 87 O GLY A 8 -3.181 1.118 -6.938 1.00 0.00 O ATOM 0 H GLY A 8 -6.861 0.258 -5.545 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.131 -0.526 -6.771 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -5.690 0.367 -8.171 1.00 0.00 H new ATOM 91 N THR A 9 -4.726 2.723 -6.710 1.00 0.00 N ATOM 92 CA THR A 9 -3.752 3.783 -6.519 1.00 0.00 C ATOM 93 C THR A 9 -3.389 3.934 -5.045 1.00 0.00 C ATOM 94 O THR A 9 -4.210 3.667 -4.164 1.00 0.00 O ATOM 95 CB THR A 9 -4.293 5.122 -7.047 1.00 0.00 C ATOM 96 OG1 THR A 9 -5.077 4.894 -8.226 1.00 0.00 O ATOM 97 CG2 THR A 9 -3.159 6.083 -7.374 1.00 0.00 C ATOM 0 H THR A 9 -5.697 3.034 -6.681 1.00 0.00 H new ATOM 0 HA THR A 9 -2.858 3.510 -7.079 1.00 0.00 H new ATOM 0 HB THR A 9 -4.911 5.569 -6.268 1.00 0.00 H new ATOM 0 HG1 THR A 9 -5.422 5.748 -8.560 1.00 0.00 H new ATOM 0 HG21 THR A 9 -3.572 7.021 -7.745 1.00 0.00 H new ATOM 0 HG22 THR A 9 -2.574 6.275 -6.475 1.00 0.00 H new ATOM 0 HG23 THR A 9 -2.517 5.642 -8.137 1.00 0.00 H new ATOM 105 N CYS A 10 -2.164 4.364 -4.790 1.00 0.00 N ATOM 106 CA CYS A 10 -1.680 4.566 -3.433 1.00 0.00 C ATOM 107 C CYS A 10 -1.440 6.048 -3.177 1.00 0.00 C ATOM 108 O CYS A 10 -1.144 6.807 -4.101 1.00 0.00 O ATOM 109 CB CYS A 10 -0.395 3.773 -3.191 1.00 0.00 C ATOM 110 SG CYS A 10 -0.591 1.970 -3.381 1.00 0.00 S ATOM 0 H CYS A 10 -1.479 4.582 -5.514 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.440 4.205 -2.740 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.370 4.120 -3.885 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.033 3.985 -2.185 1.00 0.00 H new ATOM 115 N ASN A 11 -1.592 6.448 -1.927 1.00 0.00 N ATOM 116 CA ASN A 11 -1.418 7.836 -1.521 1.00 0.00 C ATOM 117 C ASN A 11 0.032 8.126 -1.153 1.00 0.00 C ATOM 118 O ASN A 11 0.495 9.263 -1.264 1.00 0.00 O ATOM 119 CB ASN A 11 -2.323 8.141 -0.328 1.00 0.00 C ATOM 120 CG ASN A 11 -3.797 8.045 -0.670 1.00 0.00 C ATOM 121 OD1 ASN A 11 -4.379 8.970 -1.234 1.00 0.00 O ATOM 122 ND2 ASN A 11 -4.402 6.906 -0.365 1.00 0.00 N ATOM 0 H ASN A 11 -1.840 5.821 -1.162 1.00 0.00 H new ATOM 0 HA ASN A 11 -1.690 8.473 -2.363 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -2.096 7.447 0.481 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -2.105 9.143 0.041 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -5.386 6.773 -0.598 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -3.884 6.163 0.103 1.00 0.00 H new ATOM 129 N THR A 12 0.745 7.107 -0.698 1.00 0.00 N ATOM 130 CA THR A 12 2.131 7.282 -0.300 1.00 0.00 C ATOM 131 C THR A 12 3.097 6.761 -1.366 1.00 0.00 C ATOM 132 O THR A 12 2.984 5.627 -1.839 1.00 0.00 O ATOM 133 CB THR A 12 2.419 6.594 1.052 1.00 0.00 C ATOM 134 OG1 THR A 12 1.919 5.251 1.052 1.00 0.00 O ATOM 135 CG2 THR A 12 1.789 7.372 2.198 1.00 0.00 C ATOM 0 H THR A 12 0.389 6.157 -0.596 1.00 0.00 H new ATOM 0 HA THR A 12 2.292 8.354 -0.188 1.00 0.00 H new ATOM 0 HB THR A 12 3.500 6.572 1.191 1.00 0.00 H new ATOM 0 HG1 THR A 12 0.939 5.267 1.037 1.00 0.00 H new ATOM 0 HG21 THR A 12 2.005 6.869 3.141 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.201 8.381 2.222 1.00 0.00 H new ATOM 0 HG23 THR A 12 0.710 7.424 2.053 1.00 0.00 H new ATOM 143 N PRO A 13 4.065 7.605 -1.766 1.00 0.00 N ATOM 144 CA PRO A 13 5.063 7.260 -2.780 1.00 0.00 C ATOM 145 C PRO A 13 6.016 6.169 -2.302 1.00 0.00 C ATOM 146 O PRO A 13 6.416 6.145 -1.137 1.00 0.00 O ATOM 147 CB PRO A 13 5.830 8.572 -3.011 1.00 0.00 C ATOM 148 CG PRO A 13 4.993 9.637 -2.385 1.00 0.00 C ATOM 149 CD PRO A 13 4.254 8.972 -1.262 1.00 0.00 C ATOM 0 HA PRO A 13 4.597 6.865 -3.683 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.820 8.533 -2.557 1.00 0.00 H new ATOM 0 HB3 PRO A 13 5.974 8.760 -4.075 1.00 0.00 H new ATOM 0 HG2 PRO A 13 5.613 10.454 -2.015 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.300 10.065 -3.109 1.00 0.00 H new ATOM 0 HD2 PRO A 13 4.827 8.986 -0.335 1.00 0.00 H new ATOM 0 HD3 PRO A 13 3.303 9.463 -1.056 1.00 0.00 H new ATOM 157 N GLY A 14 6.370 5.261 -3.203 1.00 0.00 N ATOM 158 CA GLY A 14 7.262 4.177 -2.850 1.00 0.00 C ATOM 159 C GLY A 14 6.501 2.915 -2.509 1.00 0.00 C ATOM 160 O GLY A 14 7.048 1.815 -2.548 1.00 0.00 O ATOM 0 H GLY A 14 6.054 5.257 -4.173 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.941 3.980 -3.680 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.876 4.473 -1.999 1.00 0.00 H new ATOM 164 N CYS A 15 5.234 3.080 -2.181 1.00 0.00 N ATOM 165 CA CYS A 15 4.381 1.961 -1.836 1.00 0.00 C ATOM 166 C CYS A 15 3.730 1.386 -3.090 1.00 0.00 C ATOM 167 O CYS A 15 3.299 2.123 -3.977 1.00 0.00 O ATOM 168 CB CYS A 15 3.324 2.410 -0.826 1.00 0.00 C ATOM 169 SG CYS A 15 4.008 2.923 0.784 1.00 0.00 S ATOM 0 H CYS A 15 4.770 3.988 -2.146 1.00 0.00 H new ATOM 0 HA CYS A 15 4.984 1.176 -1.380 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.760 3.240 -1.251 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.619 1.594 -0.666 1.00 0.00 H new ATOM 174 N SER A 16 3.669 0.066 -3.153 1.00 0.00 N ATOM 175 CA SER A 16 3.077 -0.631 -4.279 1.00 0.00 C ATOM 176 C SER A 16 1.756 -1.243 -3.848 1.00 0.00 C ATOM 177 O SER A 16 1.662 -1.826 -2.767 1.00 0.00 O ATOM 178 CB SER A 16 4.031 -1.715 -4.781 1.00 0.00 C ATOM 179 OG SER A 16 5.319 -1.176 -5.026 1.00 0.00 O ATOM 0 H SER A 16 4.029 -0.551 -2.425 1.00 0.00 H new ATOM 0 HA SER A 16 2.897 0.071 -5.093 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.100 -2.515 -4.044 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.637 -2.158 -5.696 1.00 0.00 H new ATOM 0 HG SER A 16 5.915 -1.885 -5.345 1.00 0.00 H new ATOM 185 N CYS A 17 0.729 -1.085 -4.664 1.00 0.00 N ATOM 186 CA CYS A 17 -0.581 -1.605 -4.321 1.00 0.00 C ATOM 187 C CYS A 17 -0.595 -3.125 -4.281 1.00 0.00 C ATOM 188 O CYS A 17 -0.250 -3.799 -5.251 1.00 0.00 O ATOM 189 CB CYS A 17 -1.645 -1.107 -5.294 1.00 0.00 C ATOM 190 SG CYS A 17 -3.338 -1.626 -4.854 1.00 0.00 S ATOM 0 H CYS A 17 0.776 -0.604 -5.562 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.812 -1.234 -3.322 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.607 -0.018 -5.335 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.410 -1.472 -6.294 1.00 0.00 H new ATOM 195 N THR A 18 -1.029 -3.641 -3.152 1.00 0.00 N ATOM 196 CA THR A 18 -1.154 -5.064 -2.925 1.00 0.00 C ATOM 197 C THR A 18 -2.560 -5.301 -2.404 1.00 0.00 C ATOM 198 O THR A 18 -2.750 -5.635 -1.234 1.00 0.00 O ATOM 199 CB THR A 18 -0.114 -5.566 -1.903 1.00 0.00 C ATOM 200 OG1 THR A 18 1.150 -4.942 -2.158 1.00 0.00 O ATOM 201 CG2 THR A 18 0.042 -7.078 -1.981 1.00 0.00 C ATOM 0 H THR A 18 -1.310 -3.074 -2.352 1.00 0.00 H new ATOM 0 HA THR A 18 -0.974 -5.611 -3.850 1.00 0.00 H new ATOM 0 HB THR A 18 -0.462 -5.306 -0.903 1.00 0.00 H new ATOM 0 HG1 THR A 18 1.571 -4.696 -1.308 1.00 0.00 H new ATOM 0 HG21 THR A 18 0.781 -7.406 -1.250 1.00 0.00 H new ATOM 0 HG22 THR A 18 -0.915 -7.554 -1.768 1.00 0.00 H new ATOM 0 HG23 THR A 18 0.372 -7.359 -2.981 1.00 0.00 H new ATOM 209 N TRP A 19 -3.530 -5.028 -3.285 1.00 0.00 N ATOM 210 CA TRP A 19 -4.962 -5.111 -2.986 1.00 0.00 C ATOM 211 C TRP A 19 -5.280 -6.119 -1.882 1.00 0.00 C ATOM 212 O TRP A 19 -4.876 -7.281 -1.948 1.00 0.00 O ATOM 213 CB TRP A 19 -5.748 -5.466 -4.251 1.00 0.00 C ATOM 214 CG TRP A 19 -7.043 -4.720 -4.367 1.00 0.00 C ATOM 215 CD1 TRP A 19 -7.273 -3.585 -5.091 1.00 0.00 C ATOM 216 CD2 TRP A 19 -8.278 -5.036 -3.714 1.00 0.00 C ATOM 217 NE1 TRP A 19 -8.579 -3.187 -4.941 1.00 0.00 N ATOM 218 CE2 TRP A 19 -9.216 -4.059 -4.098 1.00 0.00 C ATOM 219 CE3 TRP A 19 -8.682 -6.052 -2.847 1.00 0.00 C ATOM 220 CZ2 TRP A 19 -10.532 -4.071 -3.641 1.00 0.00 C ATOM 221 CZ3 TRP A 19 -9.984 -6.061 -2.390 1.00 0.00 C ATOM 222 CH2 TRP A 19 -10.897 -5.076 -2.789 1.00 0.00 C ATOM 0 H TRP A 19 -3.336 -4.738 -4.243 1.00 0.00 H new ATOM 0 HA TRP A 19 -5.263 -4.128 -2.623 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -5.133 -5.253 -5.125 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -5.951 -6.537 -4.257 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -6.536 -3.075 -5.693 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -9.005 -2.374 -5.385 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -7.987 -6.819 -2.539 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -11.238 -3.314 -3.949 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -10.304 -6.840 -1.714 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -11.910 -5.111 -2.416 1.00 0.00 H new ATOM 233 N PRO A 20 -6.000 -5.673 -0.840 1.00 0.00 N ATOM 234 CA PRO A 20 -6.500 -4.304 -0.724 1.00 0.00 C ATOM 235 C PRO A 20 -5.625 -3.377 0.126 1.00 0.00 C ATOM 236 O PRO A 20 -6.145 -2.466 0.767 1.00 0.00 O ATOM 237 CB PRO A 20 -7.830 -4.541 -0.018 1.00 0.00 C ATOM 238 CG PRO A 20 -7.580 -5.706 0.892 1.00 0.00 C ATOM 239 CD PRO A 20 -6.411 -6.479 0.317 1.00 0.00 C ATOM 0 HA PRO A 20 -6.542 -3.803 -1.691 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -8.142 -3.660 0.544 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -8.623 -4.761 -0.733 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -7.356 -5.364 1.902 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -8.465 -6.339 0.959 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -5.603 -6.582 1.041 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -6.703 -7.486 0.020 1.00 0.00 H new ATOM 247 N ILE A 21 -4.313 -3.593 0.152 1.00 0.00 N ATOM 248 CA ILE A 21 -3.434 -2.755 0.958 1.00 0.00 C ATOM 249 C ILE A 21 -2.135 -2.430 0.225 1.00 0.00 C ATOM 250 O ILE A 21 -1.545 -3.278 -0.429 1.00 0.00 O ATOM 251 CB ILE A 21 -3.098 -3.428 2.314 1.00 0.00 C ATOM 252 CG1 ILE A 21 -2.370 -4.761 2.093 1.00 0.00 C ATOM 253 CG2 ILE A 21 -4.366 -3.647 3.133 1.00 0.00 C ATOM 254 CD1 ILE A 21 -1.906 -5.423 3.372 1.00 0.00 C ATOM 0 H ILE A 21 -3.841 -4.332 -0.369 1.00 0.00 H new ATOM 0 HA ILE A 21 -3.975 -1.827 1.143 1.00 0.00 H new ATOM 0 HB ILE A 21 -2.437 -2.762 2.869 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -3.034 -5.443 1.562 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -1.507 -4.591 1.449 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -4.110 -4.120 4.081 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -4.846 -2.687 3.325 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -5.050 -4.290 2.580 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -1.401 -6.359 3.135 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -1.216 -4.761 3.895 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -2.767 -5.627 4.009 1.00 0.00 H new ATOM 266 N CYS A 22 -1.689 -1.197 0.343 1.00 0.00 N ATOM 267 CA CYS A 22 -0.452 -0.776 -0.299 1.00 0.00 C ATOM 268 C CYS A 22 0.729 -1.121 0.593 1.00 0.00 C ATOM 269 O CYS A 22 0.625 -1.093 1.823 1.00 0.00 O ATOM 270 CB CYS A 22 -0.476 0.714 -0.609 1.00 0.00 C ATOM 271 SG CYS A 22 0.638 1.202 -1.959 1.00 0.00 S ATOM 0 H CYS A 22 -2.161 -0.466 0.876 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.351 -1.307 -1.245 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.494 1.005 -0.868 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.205 1.267 0.290 1.00 0.00 H new ATOM 276 N THR A 23 1.832 -1.479 -0.030 1.00 0.00 N ATOM 277 CA THR A 23 3.030 -1.878 0.696 1.00 0.00 C ATOM 278 C THR A 23 4.301 -1.325 0.056 1.00 0.00 C ATOM 279 O THR A 23 4.542 -1.517 -1.133 1.00 0.00 O ATOM 280 CB THR A 23 3.154 -3.418 0.742 1.00 0.00 C ATOM 281 OG1 THR A 23 3.154 -3.952 -0.589 1.00 0.00 O ATOM 282 CG2 THR A 23 2.026 -4.052 1.543 1.00 0.00 C ATOM 0 H THR A 23 1.929 -1.503 -1.045 1.00 0.00 H new ATOM 0 HA THR A 23 2.928 -1.470 1.702 1.00 0.00 H new ATOM 0 HB THR A 23 4.096 -3.656 1.237 1.00 0.00 H new ATOM 0 HG1 THR A 23 3.505 -3.281 -1.211 1.00 0.00 H new ATOM 0 HG21 THR A 23 2.150 -5.135 1.551 1.00 0.00 H new ATOM 0 HG22 THR A 23 2.050 -3.676 2.566 1.00 0.00 H new ATOM 0 HG23 THR A 23 1.069 -3.800 1.086 1.00 0.00 H new ATOM 290 N ARG A 24 5.138 -0.676 0.851 1.00 0.00 N ATOM 291 CA ARG A 24 6.391 -0.162 0.347 1.00 0.00 C ATOM 292 C ARG A 24 7.458 -1.225 0.557 1.00 0.00 C ATOM 293 O ARG A 24 7.620 -1.725 1.672 1.00 0.00 O ATOM 294 CB ARG A 24 6.777 1.148 1.040 1.00 0.00 C ATOM 295 CG ARG A 24 7.081 1.022 2.526 1.00 0.00 C ATOM 296 CD ARG A 24 7.861 2.229 3.034 1.00 0.00 C ATOM 297 NE ARG A 24 8.986 2.570 2.151 1.00 0.00 N ATOM 298 CZ ARG A 24 10.006 1.747 1.870 1.00 0.00 C ATOM 299 NH1 ARG A 24 10.143 0.591 2.506 1.00 0.00 N ATOM 300 NH2 ARG A 24 10.912 2.093 0.965 1.00 0.00 N ATOM 0 H ARG A 24 4.969 -0.496 1.841 1.00 0.00 H new ATOM 0 HA ARG A 24 6.293 0.063 -0.715 1.00 0.00 H new ATOM 0 HB2 ARG A 24 7.652 1.563 0.539 1.00 0.00 H new ATOM 0 HB3 ARG A 24 5.965 1.864 0.910 1.00 0.00 H new ATOM 0 HG2 ARG A 24 6.149 0.927 3.084 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.655 0.113 2.707 1.00 0.00 H new ATOM 0 HD2 ARG A 24 7.191 3.085 3.115 1.00 0.00 H new ATOM 0 HD3 ARG A 24 8.237 2.022 4.036 1.00 0.00 H new ATOM 0 HE ARG A 24 8.991 3.496 1.723 1.00 0.00 H new ATOM 0 HH11 ARG A 24 9.467 0.318 3.219 1.00 0.00 H new ATOM 0 HH12 ARG A 24 10.924 -0.025 2.282 1.00 0.00 H new ATOM 0 HH21 ARG A 24 10.834 2.987 0.481 1.00 0.00 H new ATOM 0 HH22 ARG A 24 11.687 1.465 0.753 1.00 0.00 H new ATOM 314 N ASP A 25 8.148 -1.594 -0.514 1.00 0.00 N ATOM 315 CA ASP A 25 9.181 -2.635 -0.459 1.00 0.00 C ATOM 316 C ASP A 25 8.570 -3.947 0.035 1.00 0.00 C ATOM 317 O ASP A 25 9.246 -4.773 0.648 1.00 0.00 O ATOM 318 CB ASP A 25 10.344 -2.226 0.460 1.00 0.00 C ATOM 319 CG ASP A 25 11.070 -0.975 -0.002 1.00 0.00 C ATOM 320 OD1 ASP A 25 10.762 -0.467 -1.097 1.00 0.00 O ATOM 321 OD2 ASP A 25 11.939 -0.480 0.754 1.00 0.00 O ATOM 0 H ASP A 25 8.014 -1.188 -1.440 1.00 0.00 H new ATOM 0 HA ASP A 25 9.577 -2.769 -1.466 1.00 0.00 H new ATOM 0 HB2 ASP A 25 9.961 -2.063 1.467 1.00 0.00 H new ATOM 0 HB3 ASP A 25 11.056 -3.049 0.519 1.00 0.00 H new ATOM 326 N GLY A 26 7.276 -4.123 -0.231 1.00 0.00 N ATOM 327 CA GLY A 26 6.575 -5.320 0.195 1.00 0.00 C ATOM 328 C GLY A 26 6.193 -5.282 1.665 1.00 0.00 C ATOM 329 O GLY A 26 5.764 -6.287 2.228 1.00 0.00 O ATOM 0 H GLY A 26 6.699 -3.451 -0.738 1.00 0.00 H new ATOM 0 HA2 GLY A 26 5.675 -5.443 -0.407 1.00 0.00 H new ATOM 0 HA3 GLY A 26 7.204 -6.190 0.009 1.00 0.00 H new ATOM 333 N LEU A 27 6.346 -4.120 2.289 1.00 0.00 N ATOM 334 CA LEU A 27 6.015 -3.960 3.697 1.00 0.00 C ATOM 335 C LEU A 27 4.838 -3.002 3.871 1.00 0.00 C ATOM 336 O LEU A 27 4.861 -1.872 3.372 1.00 0.00 O ATOM 337 CB LEU A 27 7.229 -3.441 4.472 1.00 0.00 C ATOM 338 CG LEU A 27 8.460 -4.349 4.443 1.00 0.00 C ATOM 339 CD1 LEU A 27 9.625 -3.688 5.161 1.00 0.00 C ATOM 340 CD2 LEU A 27 8.144 -5.699 5.071 1.00 0.00 C ATOM 0 H LEU A 27 6.698 -3.274 1.840 1.00 0.00 H new ATOM 0 HA LEU A 27 5.730 -4.935 4.093 1.00 0.00 H new ATOM 0 HB2 LEU A 27 7.507 -2.467 4.070 1.00 0.00 H new ATOM 0 HB3 LEU A 27 6.937 -3.285 5.511 1.00 0.00 H new ATOM 0 HG LEU A 27 8.743 -4.512 3.403 1.00 0.00 H new ATOM 0 HD11 LEU A 27 10.492 -4.347 5.131 1.00 0.00 H new ATOM 0 HD12 LEU A 27 9.868 -2.746 4.669 1.00 0.00 H new ATOM 0 HD13 LEU A 27 9.351 -3.496 6.198 1.00 0.00 H new ATOM 0 HD21 LEU A 27 9.032 -6.331 5.041 1.00 0.00 H new ATOM 0 HD22 LEU A 27 7.836 -5.555 6.107 1.00 0.00 H new ATOM 0 HD23 LEU A 27 7.338 -6.179 4.516 1.00 0.00 H new ATOM 352 N PRO A 28 3.788 -3.443 4.582 1.00 0.00 N ATOM 353 CA PRO A 28 2.587 -2.634 4.827 1.00 0.00 C ATOM 354 C PRO A 28 2.808 -1.545 5.877 1.00 0.00 C ATOM 355 O PRO A 28 2.057 -1.430 6.842 1.00 0.00 O ATOM 356 CB PRO A 28 1.569 -3.663 5.320 1.00 0.00 C ATOM 357 CG PRO A 28 2.389 -4.726 5.965 1.00 0.00 C ATOM 358 CD PRO A 28 3.685 -4.779 5.201 1.00 0.00 C ATOM 0 HA PRO A 28 2.273 -2.092 3.935 1.00 0.00 H new ATOM 0 HB2 PRO A 28 0.868 -3.219 6.027 1.00 0.00 H new ATOM 0 HB3 PRO A 28 0.979 -4.063 4.495 1.00 0.00 H new ATOM 0 HG2 PRO A 28 2.566 -4.497 7.016 1.00 0.00 H new ATOM 0 HG3 PRO A 28 1.877 -5.688 5.930 1.00 0.00 H new ATOM 0 HD2 PRO A 28 4.529 -4.980 5.860 1.00 0.00 H new ATOM 0 HD3 PRO A 28 3.673 -5.568 4.449 1.00 0.00 H new ATOM 366 N VAL A 29 3.846 -0.750 5.674 1.00 0.00 N ATOM 367 CA VAL A 29 4.183 0.331 6.591 1.00 0.00 C ATOM 368 C VAL A 29 3.436 1.602 6.203 1.00 0.00 C ATOM 369 O VAL A 29 3.289 2.526 6.999 1.00 0.00 O ATOM 370 CB VAL A 29 5.707 0.602 6.602 1.00 0.00 C ATOM 371 CG1 VAL A 29 6.083 1.601 7.688 1.00 0.00 C ATOM 372 CG2 VAL A 29 6.480 -0.695 6.783 1.00 0.00 C ATOM 0 H VAL A 29 4.476 -0.833 4.876 1.00 0.00 H new ATOM 0 HA VAL A 29 3.882 0.026 7.593 1.00 0.00 H new ATOM 0 HB VAL A 29 5.975 1.036 5.639 1.00 0.00 H new ATOM 0 HG11 VAL A 29 7.160 1.770 7.670 1.00 0.00 H new ATOM 0 HG12 VAL A 29 5.565 2.543 7.511 1.00 0.00 H new ATOM 0 HG13 VAL A 29 5.794 1.206 8.662 1.00 0.00 H new ATOM 0 HG21 VAL A 29 7.549 -0.484 6.788 1.00 0.00 H new ATOM 0 HG22 VAL A 29 6.197 -1.158 7.728 1.00 0.00 H new ATOM 0 HG23 VAL A 29 6.248 -1.374 5.963 1.00 0.00 H new