USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, 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 H1 : A 1 CYS N : A 29 VAL C :(NH2R) 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 142:sc= 0.95 USER MOD Set 1.2: A 23 THR OG1 : rot 28:sc= 1.11 USER MOD Single : A 1 CYS N :NH3+ 158:sc= 1.07 (180deg=0.376) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= 0.297 X(o=0.3,f=0) USER MOD Single : A 12 THR OG1 : rot 85:sc= 1.21 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 2.882 1.515 4.875 1.00 0.00 N ATOM 2 CA CYS A 1 1.965 2.529 4.370 1.00 0.00 C ATOM 3 C CYS A 1 0.632 2.448 5.106 1.00 0.00 C ATOM 4 O CYS A 1 0.071 3.463 5.515 1.00 0.00 O ATOM 5 CB CYS A 1 1.761 2.334 2.867 1.00 0.00 C ATOM 6 SG CYS A 1 3.216 1.619 2.030 1.00 0.00 S ATOM 0 H3 CYS A 1 3.612 1.321 4.160 1.00 0.00 H new ATOM 0 HA CYS A 1 2.392 3.517 4.543 1.00 0.00 H new ATOM 0 HB2 CYS A 1 0.901 1.684 2.705 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.524 3.295 2.411 1.00 0.00 H new ATOM 11 N GLY A 2 0.141 1.224 5.281 1.00 0.00 N ATOM 12 CA GLY A 2 -1.112 1.001 5.983 1.00 0.00 C ATOM 13 C GLY A 2 -2.340 1.348 5.162 1.00 0.00 C ATOM 14 O GLY A 2 -3.382 0.707 5.296 1.00 0.00 O ATOM 0 H GLY A 2 0.594 0.374 4.945 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -1.170 -0.046 6.282 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -1.117 1.595 6.897 1.00 0.00 H new ATOM 18 N GLU A 3 -2.221 2.376 4.333 1.00 0.00 N ATOM 19 CA GLU A 3 -3.325 2.838 3.502 1.00 0.00 C ATOM 20 C GLU A 3 -3.890 1.722 2.623 1.00 0.00 C ATOM 21 O GLU A 3 -3.156 0.875 2.097 1.00 0.00 O ATOM 22 CB GLU A 3 -2.885 4.021 2.634 1.00 0.00 C ATOM 23 CG GLU A 3 -1.802 3.680 1.623 1.00 0.00 C ATOM 24 CD GLU A 3 -1.493 4.837 0.702 1.00 0.00 C ATOM 25 OE1 GLU A 3 -2.441 5.406 0.122 1.00 0.00 O ATOM 26 OE2 GLU A 3 -0.304 5.172 0.537 1.00 0.00 O ATOM 0 H GLU A 3 -1.361 2.911 4.218 1.00 0.00 H new ATOM 0 HA GLU A 3 -4.120 3.161 4.174 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -3.753 4.411 2.103 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -2.523 4.819 3.282 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -0.895 3.386 2.151 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -2.118 2.821 1.031 1.00 0.00 H new ATOM 33 N THR A 4 -5.204 1.733 2.476 1.00 0.00 N ATOM 34 CA THR A 4 -5.903 0.748 1.677 1.00 0.00 C ATOM 35 C THR A 4 -5.994 1.211 0.226 1.00 0.00 C ATOM 36 O THR A 4 -6.619 2.229 -0.073 1.00 0.00 O ATOM 37 CB THR A 4 -7.325 0.527 2.236 1.00 0.00 C ATOM 38 OG1 THR A 4 -7.248 0.086 3.596 1.00 0.00 O ATOM 39 CG2 THR A 4 -8.104 -0.487 1.408 1.00 0.00 C ATOM 0 H THR A 4 -5.814 2.427 2.909 1.00 0.00 H new ATOM 0 HA THR A 4 -5.348 -0.189 1.718 1.00 0.00 H new ATOM 0 HB THR A 4 -7.856 1.478 2.185 1.00 0.00 H new ATOM 0 HG1 THR A 4 -8.153 -0.051 3.947 1.00 0.00 H new ATOM 0 HG21 THR A 4 -9.100 -0.616 1.833 1.00 0.00 H new ATOM 0 HG22 THR A 4 -8.191 -0.129 0.382 1.00 0.00 H new ATOM 0 HG23 THR A 4 -7.580 -1.443 1.416 1.00 0.00 H new ATOM 47 N CYS A 5 -5.379 0.461 -0.674 1.00 0.00 N ATOM 48 CA CYS A 5 -5.405 0.807 -2.087 1.00 0.00 C ATOM 49 C CYS A 5 -6.622 0.182 -2.760 1.00 0.00 C ATOM 50 O CYS A 5 -6.499 -0.596 -3.704 1.00 0.00 O ATOM 51 CB CYS A 5 -4.106 0.373 -2.774 1.00 0.00 C ATOM 52 SG CYS A 5 -3.736 -1.407 -2.665 1.00 0.00 S ATOM 0 H CYS A 5 -4.858 -0.388 -0.453 1.00 0.00 H new ATOM 0 HA CYS A 5 -5.483 1.890 -2.182 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.157 0.654 -3.826 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.277 0.929 -2.335 1.00 0.00 H new ATOM 57 N PHE A 6 -7.801 0.532 -2.249 1.00 0.00 N ATOM 58 CA PHE A 6 -9.067 0.020 -2.766 1.00 0.00 C ATOM 59 C PHE A 6 -9.165 0.211 -4.278 1.00 0.00 C ATOM 60 O PHE A 6 -9.536 -0.709 -5.005 1.00 0.00 O ATOM 61 CB PHE A 6 -10.235 0.724 -2.069 1.00 0.00 C ATOM 62 CG PHE A 6 -11.591 0.215 -2.479 1.00 0.00 C ATOM 63 CD1 PHE A 6 -11.892 -1.134 -2.401 1.00 0.00 C ATOM 64 CD2 PHE A 6 -12.562 1.089 -2.942 1.00 0.00 C ATOM 65 CE1 PHE A 6 -13.137 -1.604 -2.778 1.00 0.00 C ATOM 66 CE2 PHE A 6 -13.807 0.626 -3.321 1.00 0.00 C ATOM 67 CZ PHE A 6 -14.095 -0.722 -3.238 1.00 0.00 C ATOM 0 H PHE A 6 -7.905 1.178 -1.466 1.00 0.00 H new ATOM 0 HA PHE A 6 -9.113 -1.049 -2.559 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -10.125 0.606 -0.991 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -10.180 1.792 -2.280 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -11.146 -1.827 -2.042 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -12.343 2.144 -3.007 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -13.360 -2.659 -2.713 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -14.554 1.317 -3.682 1.00 0.00 H new ATOM 0 HZ PHE A 6 -15.068 -1.086 -3.532 1.00 0.00 H new ATOM 77 N GLY A 7 -8.821 1.406 -4.744 1.00 0.00 N ATOM 78 CA GLY A 7 -8.874 1.687 -6.166 1.00 0.00 C ATOM 79 C GLY A 7 -7.539 1.468 -6.853 1.00 0.00 C ATOM 80 O GLY A 7 -7.269 2.064 -7.893 1.00 0.00 O ATOM 0 H GLY A 7 -8.507 2.184 -4.164 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -9.627 1.050 -6.631 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.192 2.719 -6.317 1.00 0.00 H new ATOM 84 N GLY A 8 -6.709 0.606 -6.273 1.00 0.00 N ATOM 85 CA GLY A 8 -5.407 0.313 -6.847 1.00 0.00 C ATOM 86 C GLY A 8 -4.512 1.536 -6.926 1.00 0.00 C ATOM 87 O GLY A 8 -3.779 1.718 -7.895 1.00 0.00 O ATOM 0 H GLY A 8 -6.916 0.102 -5.411 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.915 -0.454 -6.249 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -5.540 -0.100 -7.847 1.00 0.00 H new ATOM 91 N THR A 9 -4.571 2.376 -5.904 1.00 0.00 N ATOM 92 CA THR A 9 -3.764 3.586 -5.861 1.00 0.00 C ATOM 93 C THR A 9 -3.223 3.803 -4.451 1.00 0.00 C ATOM 94 O THR A 9 -3.852 3.396 -3.474 1.00 0.00 O ATOM 95 CB THR A 9 -4.584 4.824 -6.278 1.00 0.00 C ATOM 96 OG1 THR A 9 -5.476 4.488 -7.348 1.00 0.00 O ATOM 97 CG2 THR A 9 -3.673 5.960 -6.723 1.00 0.00 C ATOM 0 H THR A 9 -5.171 2.241 -5.091 1.00 0.00 H new ATOM 0 HA THR A 9 -2.940 3.458 -6.564 1.00 0.00 H new ATOM 0 HB THR A 9 -5.157 5.152 -5.411 1.00 0.00 H new ATOM 0 HG1 THR A 9 -5.993 5.280 -7.604 1.00 0.00 H new ATOM 0 HG21 THR A 9 -4.278 6.820 -7.011 1.00 0.00 H new ATOM 0 HG22 THR A 9 -3.013 6.240 -5.902 1.00 0.00 H new ATOM 0 HG23 THR A 9 -3.075 5.635 -7.575 1.00 0.00 H new ATOM 105 N CYS A 10 -2.066 4.437 -4.356 1.00 0.00 N ATOM 106 CA CYS A 10 -1.439 4.709 -3.070 1.00 0.00 C ATOM 107 C CYS A 10 -0.971 6.157 -3.013 1.00 0.00 C ATOM 108 O CYS A 10 -0.487 6.702 -4.006 1.00 0.00 O ATOM 109 CB CYS A 10 -0.260 3.761 -2.832 1.00 0.00 C ATOM 110 SG CYS A 10 -0.690 1.992 -2.959 1.00 0.00 S ATOM 0 H CYS A 10 -1.537 4.776 -5.160 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.176 4.544 -2.284 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.525 3.986 -3.554 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.153 3.953 -1.842 1.00 0.00 H new ATOM 115 N ASN A 11 -1.141 6.771 -1.855 1.00 0.00 N ATOM 116 CA ASN A 11 -0.766 8.162 -1.640 1.00 0.00 C ATOM 117 C ASN A 11 0.676 8.273 -1.160 1.00 0.00 C ATOM 118 O ASN A 11 1.255 9.360 -1.145 1.00 0.00 O ATOM 119 CB ASN A 11 -1.699 8.796 -0.606 1.00 0.00 C ATOM 120 CG ASN A 11 -3.146 8.809 -1.055 1.00 0.00 C ATOM 121 OD1 ASN A 11 -3.554 9.640 -1.866 1.00 0.00 O ATOM 122 ND2 ASN A 11 -3.927 7.863 -0.556 1.00 0.00 N ATOM 0 H ASN A 11 -1.544 6.320 -1.034 1.00 0.00 H new ATOM 0 HA ASN A 11 -0.855 8.689 -2.590 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -1.619 8.249 0.333 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -1.375 9.818 -0.408 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -4.904 7.805 -0.842 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -3.551 7.192 0.114 1.00 0.00 H new ATOM 129 N THR A 12 1.245 7.153 -0.748 1.00 0.00 N ATOM 130 CA THR A 12 2.606 7.138 -0.243 1.00 0.00 C ATOM 131 C THR A 12 3.583 6.629 -1.302 1.00 0.00 C ATOM 132 O THR A 12 3.418 5.535 -1.849 1.00 0.00 O ATOM 133 CB THR A 12 2.705 6.247 1.009 1.00 0.00 C ATOM 134 OG1 THR A 12 1.582 6.485 1.867 1.00 0.00 O ATOM 135 CG2 THR A 12 3.994 6.515 1.773 1.00 0.00 C ATOM 0 H THR A 12 0.785 6.243 -0.754 1.00 0.00 H new ATOM 0 HA THR A 12 2.872 8.163 0.016 1.00 0.00 H new ATOM 0 HB THR A 12 2.706 5.207 0.684 1.00 0.00 H new ATOM 0 HG1 THR A 12 0.825 5.935 1.575 1.00 0.00 H new ATOM 0 HG21 THR A 12 4.036 5.872 2.652 1.00 0.00 H new ATOM 0 HG22 THR A 12 4.849 6.307 1.129 1.00 0.00 H new ATOM 0 HG23 THR A 12 4.021 7.559 2.086 1.00 0.00 H new ATOM 143 N PRO A 13 4.622 7.427 -1.608 1.00 0.00 N ATOM 144 CA PRO A 13 5.635 7.067 -2.602 1.00 0.00 C ATOM 145 C PRO A 13 6.428 5.828 -2.194 1.00 0.00 C ATOM 146 O PRO A 13 6.833 5.685 -1.039 1.00 0.00 O ATOM 147 CB PRO A 13 6.551 8.296 -2.654 1.00 0.00 C ATOM 148 CG PRO A 13 6.315 9.010 -1.369 1.00 0.00 C ATOM 149 CD PRO A 13 4.882 8.745 -1.006 1.00 0.00 C ATOM 0 HA PRO A 13 5.187 6.819 -3.564 1.00 0.00 H new ATOM 0 HB2 PRO A 13 7.596 8.005 -2.757 1.00 0.00 H new ATOM 0 HB3 PRO A 13 6.311 8.930 -3.507 1.00 0.00 H new ATOM 0 HG2 PRO A 13 6.988 8.648 -0.592 1.00 0.00 H new ATOM 0 HG3 PRO A 13 6.499 10.079 -1.477 1.00 0.00 H new ATOM 0 HD2 PRO A 13 4.736 8.730 0.074 1.00 0.00 H new ATOM 0 HD3 PRO A 13 4.217 9.510 -1.407 1.00 0.00 H new ATOM 157 N GLY A 14 6.636 4.928 -3.145 1.00 0.00 N ATOM 158 CA GLY A 14 7.367 3.710 -2.866 1.00 0.00 C ATOM 159 C GLY A 14 6.446 2.580 -2.455 1.00 0.00 C ATOM 160 O GLY A 14 6.858 1.423 -2.385 1.00 0.00 O ATOM 0 H GLY A 14 6.310 5.021 -4.107 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.932 3.415 -3.750 1.00 0.00 H new ATOM 0 HA3 GLY A 14 8.091 3.895 -2.073 1.00 0.00 H new ATOM 164 N CYS A 15 5.196 2.917 -2.189 1.00 0.00 N ATOM 165 CA CYS A 15 4.212 1.929 -1.790 1.00 0.00 C ATOM 166 C CYS A 15 3.538 1.326 -3.018 1.00 0.00 C ATOM 167 O CYS A 15 3.119 2.042 -3.929 1.00 0.00 O ATOM 168 CB CYS A 15 3.176 2.562 -0.858 1.00 0.00 C ATOM 169 SG CYS A 15 3.842 3.075 0.760 1.00 0.00 S ATOM 0 H CYS A 15 4.839 3.871 -2.243 1.00 0.00 H new ATOM 0 HA CYS A 15 4.717 1.128 -1.250 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.742 3.431 -1.352 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.366 1.850 -0.696 1.00 0.00 H new ATOM 174 N SER A 16 3.442 0.007 -3.031 1.00 0.00 N ATOM 175 CA SER A 16 2.827 -0.721 -4.123 1.00 0.00 C ATOM 176 C SER A 16 1.526 -1.339 -3.640 1.00 0.00 C ATOM 177 O SER A 16 1.453 -1.848 -2.520 1.00 0.00 O ATOM 178 CB SER A 16 3.779 -1.803 -4.629 1.00 0.00 C ATOM 179 OG SER A 16 5.056 -1.258 -4.911 1.00 0.00 O ATOM 0 H SER A 16 3.790 -0.589 -2.280 1.00 0.00 H new ATOM 0 HA SER A 16 2.614 -0.039 -4.946 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.872 -2.591 -3.881 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.369 -2.263 -5.528 1.00 0.00 H new ATOM 0 HG SER A 16 5.651 -1.968 -5.232 1.00 0.00 H new ATOM 185 N CYS A 17 0.495 -1.273 -4.461 1.00 0.00 N ATOM 186 CA CYS A 17 -0.797 -1.811 -4.079 1.00 0.00 C ATOM 187 C CYS A 17 -0.771 -3.328 -3.966 1.00 0.00 C ATOM 188 O CYS A 17 -0.445 -4.037 -4.917 1.00 0.00 O ATOM 189 CB CYS A 17 -1.879 -1.392 -5.070 1.00 0.00 C ATOM 190 SG CYS A 17 -3.551 -1.959 -4.613 1.00 0.00 S ATOM 0 H CYS A 17 0.526 -0.855 -5.391 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.030 -1.399 -3.097 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.883 -0.305 -5.152 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.628 -1.785 -6.055 1.00 0.00 H new ATOM 195 N THR A 18 -1.154 -3.804 -2.799 1.00 0.00 N ATOM 196 CA THR A 18 -1.236 -5.220 -2.514 1.00 0.00 C ATOM 197 C THR A 18 -2.624 -5.472 -1.949 1.00 0.00 C ATOM 198 O THR A 18 -2.778 -5.821 -0.778 1.00 0.00 O ATOM 199 CB THR A 18 -0.157 -5.659 -1.503 1.00 0.00 C ATOM 200 OG1 THR A 18 1.090 -5.033 -1.833 1.00 0.00 O ATOM 201 CG2 THR A 18 0.019 -7.171 -1.512 1.00 0.00 C ATOM 0 H THR A 18 -1.420 -3.211 -2.013 1.00 0.00 H new ATOM 0 HA THR A 18 -1.064 -5.798 -3.422 1.00 0.00 H new ATOM 0 HB THR A 18 -0.477 -5.355 -0.506 1.00 0.00 H new ATOM 0 HG1 THR A 18 1.557 -4.780 -1.009 1.00 0.00 H new ATOM 0 HG21 THR A 18 0.786 -7.452 -0.790 1.00 0.00 H new ATOM 0 HG22 THR A 18 -0.924 -7.649 -1.245 1.00 0.00 H new ATOM 0 HG23 THR A 18 0.321 -7.496 -2.507 1.00 0.00 H new ATOM 209 N TRP A 19 -3.620 -5.197 -2.800 1.00 0.00 N ATOM 210 CA TRP A 19 -5.042 -5.292 -2.466 1.00 0.00 C ATOM 211 C TRP A 19 -5.329 -6.317 -1.368 1.00 0.00 C ATOM 212 O TRP A 19 -4.925 -7.477 -1.463 1.00 0.00 O ATOM 213 CB TRP A 19 -5.849 -5.639 -3.719 1.00 0.00 C ATOM 214 CG TRP A 19 -7.155 -4.909 -3.804 1.00 0.00 C ATOM 215 CD1 TRP A 19 -7.416 -3.777 -4.521 1.00 0.00 C ATOM 216 CD2 TRP A 19 -8.370 -5.243 -3.125 1.00 0.00 C ATOM 217 NE1 TRP A 19 -8.725 -3.398 -4.343 1.00 0.00 N ATOM 218 CE2 TRP A 19 -9.330 -4.281 -3.487 1.00 0.00 C ATOM 219 CE3 TRP A 19 -8.739 -6.267 -2.250 1.00 0.00 C ATOM 220 CZ2 TRP A 19 -10.635 -4.314 -3.002 1.00 0.00 C ATOM 221 CZ3 TRP A 19 -10.031 -6.296 -1.766 1.00 0.00 C ATOM 222 CH2 TRP A 19 -10.967 -5.327 -2.144 1.00 0.00 C ATOM 0 H TRP A 19 -3.454 -4.896 -3.760 1.00 0.00 H new ATOM 0 HA TRP A 19 -5.342 -4.318 -2.081 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -5.253 -5.408 -4.602 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -6.039 -6.712 -3.735 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -6.699 -3.256 -5.138 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -9.173 -2.591 -4.777 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -8.026 -7.023 -1.957 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -11.359 -3.567 -3.293 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -10.325 -7.080 -1.084 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -11.971 -5.380 -1.751 1.00 0.00 H new ATOM 233 N PRO A 20 -6.024 -5.890 -0.300 1.00 0.00 N ATOM 234 CA PRO A 20 -6.524 -4.526 -0.149 1.00 0.00 C ATOM 235 C PRO A 20 -5.626 -3.617 0.695 1.00 0.00 C ATOM 236 O PRO A 20 -6.126 -2.747 1.404 1.00 0.00 O ATOM 237 CB PRO A 20 -7.837 -4.775 0.587 1.00 0.00 C ATOM 238 CG PRO A 20 -7.567 -5.961 1.463 1.00 0.00 C ATOM 239 CD PRO A 20 -6.404 -6.715 0.853 1.00 0.00 C ATOM 0 HA PRO A 20 -6.594 -4.008 -1.106 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -8.131 -3.907 1.177 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -8.650 -4.976 -0.111 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -7.329 -5.643 2.478 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -8.448 -6.600 1.527 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -5.580 -6.821 1.559 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -6.694 -7.721 0.548 1.00 0.00 H new ATOM 247 N ILE A 21 -4.314 -3.800 0.639 1.00 0.00 N ATOM 248 CA ILE A 21 -3.415 -2.975 1.432 1.00 0.00 C ATOM 249 C ILE A 21 -2.159 -2.602 0.650 1.00 0.00 C ATOM 250 O ILE A 21 -1.571 -3.425 -0.037 1.00 0.00 O ATOM 251 CB ILE A 21 -3.006 -3.682 2.750 1.00 0.00 C ATOM 252 CG1 ILE A 21 -2.273 -4.998 2.457 1.00 0.00 C ATOM 253 CG2 ILE A 21 -4.231 -3.941 3.620 1.00 0.00 C ATOM 254 CD1 ILE A 21 -1.742 -5.690 3.694 1.00 0.00 C ATOM 0 H ILE A 21 -3.854 -4.503 0.061 1.00 0.00 H new ATOM 0 HA ILE A 21 -3.964 -2.065 1.675 1.00 0.00 H new ATOM 0 HB ILE A 21 -2.327 -3.024 3.292 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -2.953 -5.674 1.938 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -1.443 -4.798 1.780 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -3.925 -4.438 4.541 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -4.713 -2.993 3.862 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -4.933 -4.577 3.080 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -1.237 -6.612 3.407 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -1.037 -5.034 4.204 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -2.570 -5.923 4.364 1.00 0.00 H new ATOM 266 N CYS A 22 -1.750 -1.356 0.757 1.00 0.00 N ATOM 267 CA CYS A 22 -0.555 -0.902 0.063 1.00 0.00 C ATOM 268 C CYS A 22 0.676 -1.204 0.903 1.00 0.00 C ATOM 269 O CYS A 22 0.643 -1.121 2.134 1.00 0.00 O ATOM 270 CB CYS A 22 -0.631 0.582 -0.261 1.00 0.00 C ATOM 271 SG CYS A 22 0.504 1.100 -1.581 1.00 0.00 S ATOM 0 H CYS A 22 -2.220 -0.641 1.312 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.483 -1.440 -0.882 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.651 0.829 -0.554 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.411 1.153 0.641 1.00 0.00 H new ATOM 276 N THR A 23 1.744 -1.578 0.231 1.00 0.00 N ATOM 277 CA THR A 23 2.990 -1.933 0.896 1.00 0.00 C ATOM 278 C THR A 23 4.202 -1.338 0.185 1.00 0.00 C ATOM 279 O THR A 23 4.372 -1.513 -1.018 1.00 0.00 O ATOM 280 CB THR A 23 3.170 -3.466 0.948 1.00 0.00 C ATOM 281 OG1 THR A 23 3.131 -4.012 -0.377 1.00 0.00 O ATOM 282 CG2 THR A 23 2.099 -4.128 1.802 1.00 0.00 C ATOM 0 H THR A 23 1.778 -1.646 -0.786 1.00 0.00 H new ATOM 0 HA THR A 23 2.927 -1.526 1.905 1.00 0.00 H new ATOM 0 HB THR A 23 4.140 -3.668 1.402 1.00 0.00 H new ATOM 0 HG1 THR A 23 3.447 -3.341 -1.017 1.00 0.00 H new ATOM 0 HG21 THR A 23 2.259 -5.206 1.815 1.00 0.00 H new ATOM 0 HG22 THR A 23 2.154 -3.741 2.819 1.00 0.00 H new ATOM 0 HG23 THR A 23 1.116 -3.912 1.385 1.00 0.00 H new ATOM 290 N ARG A 24 5.066 -0.666 0.930 1.00 0.00 N ATOM 291 CA ARG A 24 6.264 -0.103 0.351 1.00 0.00 C ATOM 292 C ARG A 24 7.378 -1.132 0.444 1.00 0.00 C ATOM 293 O ARG A 24 7.673 -1.632 1.530 1.00 0.00 O ATOM 294 CB ARG A 24 6.653 1.203 1.045 1.00 0.00 C ATOM 295 CG ARG A 24 7.035 1.059 2.511 1.00 0.00 C ATOM 296 CD ARG A 24 7.777 2.293 3.015 1.00 0.00 C ATOM 297 NE ARG A 24 8.771 2.779 2.047 1.00 0.00 N ATOM 298 CZ ARG A 24 9.773 2.041 1.547 1.00 0.00 C ATOM 299 NH1 ARG A 24 10.005 0.815 1.998 1.00 0.00 N ATOM 300 NH2 ARG A 24 10.561 2.535 0.603 1.00 0.00 N ATOM 0 H ARG A 24 4.956 -0.501 1.931 1.00 0.00 H new ATOM 0 HA ARG A 24 6.083 0.140 -0.696 1.00 0.00 H new ATOM 0 HB2 ARG A 24 7.491 1.648 0.508 1.00 0.00 H new ATOM 0 HB3 ARG A 24 5.819 1.901 0.968 1.00 0.00 H new ATOM 0 HG2 ARG A 24 6.137 0.902 3.109 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.662 0.177 2.641 1.00 0.00 H new ATOM 0 HD2 ARG A 24 7.059 3.086 3.225 1.00 0.00 H new ATOM 0 HD3 ARG A 24 8.274 2.057 3.956 1.00 0.00 H new ATOM 0 HE ARG A 24 8.693 3.746 1.733 1.00 0.00 H new ATOM 0 HH11 ARG A 24 9.418 0.423 2.734 1.00 0.00 H new ATOM 0 HH12 ARG A 24 10.771 0.265 1.609 1.00 0.00 H new ATOM 0 HH21 ARG A 24 10.407 3.481 0.253 1.00 0.00 H new ATOM 0 HH22 ARG A 24 11.322 1.970 0.226 1.00 0.00 H new ATOM 314 N ASP A 25 7.955 -1.477 -0.701 1.00 0.00 N ATOM 315 CA ASP A 25 9.009 -2.494 -0.775 1.00 0.00 C ATOM 316 C ASP A 25 8.505 -3.813 -0.187 1.00 0.00 C ATOM 317 O ASP A 25 9.270 -4.591 0.383 1.00 0.00 O ATOM 318 CB ASP A 25 10.292 -2.055 -0.050 1.00 0.00 C ATOM 319 CG ASP A 25 11.008 -0.907 -0.739 1.00 0.00 C ATOM 320 OD1 ASP A 25 11.142 -0.944 -1.975 1.00 0.00 O ATOM 321 OD2 ASP A 25 11.455 0.026 -0.030 1.00 0.00 O ATOM 0 H ASP A 25 7.711 -1.065 -1.602 1.00 0.00 H new ATOM 0 HA ASP A 25 9.257 -2.629 -1.828 1.00 0.00 H new ATOM 0 HB2 ASP A 25 10.042 -1.759 0.969 1.00 0.00 H new ATOM 0 HB3 ASP A 25 10.970 -2.906 0.022 1.00 0.00 H new ATOM 326 N GLY A 26 7.200 -4.052 -0.327 1.00 0.00 N ATOM 327 CA GLY A 26 6.596 -5.264 0.194 1.00 0.00 C ATOM 328 C GLY A 26 6.336 -5.198 1.688 1.00 0.00 C ATOM 329 O GLY A 26 5.950 -6.191 2.302 1.00 0.00 O ATOM 0 H GLY A 26 6.550 -3.421 -0.796 1.00 0.00 H new ATOM 0 HA2 GLY A 26 5.656 -5.448 -0.326 1.00 0.00 H new ATOM 0 HA3 GLY A 26 7.249 -6.110 -0.019 1.00 0.00 H new ATOM 333 N LEU A 27 6.543 -4.028 2.278 1.00 0.00 N ATOM 334 CA LEU A 27 6.326 -3.847 3.706 1.00 0.00 C ATOM 335 C LEU A 27 5.068 -3.021 3.960 1.00 0.00 C ATOM 336 O LEU A 27 4.918 -1.918 3.421 1.00 0.00 O ATOM 337 CB LEU A 27 7.538 -3.164 4.346 1.00 0.00 C ATOM 338 CG LEU A 27 8.863 -3.915 4.204 1.00 0.00 C ATOM 339 CD1 LEU A 27 10.003 -3.098 4.790 1.00 0.00 C ATOM 340 CD2 LEU A 27 8.782 -5.277 4.881 1.00 0.00 C ATOM 0 H LEU A 27 6.861 -3.191 1.789 1.00 0.00 H new ATOM 0 HA LEU A 27 6.194 -4.830 4.158 1.00 0.00 H new ATOM 0 HB2 LEU A 27 7.651 -2.174 3.904 1.00 0.00 H new ATOM 0 HB3 LEU A 27 7.334 -3.018 5.407 1.00 0.00 H new ATOM 0 HG LEU A 27 9.058 -4.069 3.143 1.00 0.00 H new ATOM 0 HD11 LEU A 27 10.938 -3.647 4.680 1.00 0.00 H new ATOM 0 HD12 LEU A 27 10.077 -2.147 4.263 1.00 0.00 H new ATOM 0 HD13 LEU A 27 9.812 -2.913 5.847 1.00 0.00 H new ATOM 0 HD21 LEU A 27 9.734 -5.796 4.769 1.00 0.00 H new ATOM 0 HD22 LEU A 27 8.563 -5.144 5.941 1.00 0.00 H new ATOM 0 HD23 LEU A 27 7.991 -5.867 4.418 1.00 0.00 H new ATOM 352 N PRO A 28 4.145 -3.544 4.783 1.00 0.00 N ATOM 353 CA PRO A 28 2.884 -2.872 5.121 1.00 0.00 C ATOM 354 C PRO A 28 3.085 -1.688 6.065 1.00 0.00 C ATOM 355 O PRO A 28 2.451 -1.598 7.113 1.00 0.00 O ATOM 356 CB PRO A 28 2.049 -3.968 5.806 1.00 0.00 C ATOM 357 CG PRO A 28 2.812 -5.240 5.618 1.00 0.00 C ATOM 358 CD PRO A 28 4.250 -4.845 5.451 1.00 0.00 C ATOM 0 HA PRO A 28 2.408 -2.452 4.235 1.00 0.00 H new ATOM 0 HB2 PRO A 28 1.909 -3.749 6.865 1.00 0.00 H new ATOM 0 HB3 PRO A 28 1.056 -4.038 5.361 1.00 0.00 H new ATOM 0 HG2 PRO A 28 2.687 -5.900 6.477 1.00 0.00 H new ATOM 0 HG3 PRO A 28 2.454 -5.783 4.744 1.00 0.00 H new ATOM 0 HD2 PRO A 28 4.764 -4.769 6.409 1.00 0.00 H new ATOM 0 HD3 PRO A 28 4.802 -5.567 4.849 1.00 0.00 H new ATOM 366 N VAL A 29 3.974 -0.786 5.682 1.00 0.00 N ATOM 367 CA VAL A 29 4.273 0.391 6.482 1.00 0.00 C ATOM 368 C VAL A 29 3.326 1.526 6.120 1.00 0.00 C ATOM 369 O VAL A 29 3.008 2.379 6.944 1.00 0.00 O ATOM 370 CB VAL A 29 5.737 0.850 6.284 1.00 0.00 C ATOM 371 CG1 VAL A 29 6.075 2.020 7.197 1.00 0.00 C ATOM 372 CG2 VAL A 29 6.697 -0.306 6.520 1.00 0.00 C ATOM 0 H VAL A 29 4.506 -0.848 4.814 1.00 0.00 H new ATOM 0 HA VAL A 29 4.137 0.124 7.530 1.00 0.00 H new ATOM 0 HB VAL A 29 5.846 1.186 5.253 1.00 0.00 H new ATOM 0 HG11 VAL A 29 7.110 2.320 7.035 1.00 0.00 H new ATOM 0 HG12 VAL A 29 5.415 2.858 6.974 1.00 0.00 H new ATOM 0 HG13 VAL A 29 5.942 1.720 8.237 1.00 0.00 H new ATOM 0 HG21 VAL A 29 7.722 0.037 6.376 1.00 0.00 H new ATOM 0 HG22 VAL A 29 6.578 -0.676 7.538 1.00 0.00 H new ATOM 0 HG23 VAL A 29 6.480 -1.109 5.815 1.00 0.00 H new