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 130:sc= 1.15 USER MOD Set 1.2: A 23 THR OG1 : rot 40:sc= 1.19 USER MOD Single : A 1 CYS N :NH3+ 148:sc= 0.716 (180deg=0.22) USER MOD Single : A 4 THR OG1 : rot 42:sc= 0.284 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -0.0157 X(o=-0.016,f=-0.016) USER MOD Single : A 12 THR OG1 : rot 93:sc= 1.23 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 2.830 1.510 5.043 1.00 0.00 N ATOM 2 CA CYS A 1 2.033 2.599 4.487 1.00 0.00 C ATOM 3 C CYS A 1 0.728 2.750 5.266 1.00 0.00 C ATOM 4 O CYS A 1 0.242 3.858 5.478 1.00 0.00 O ATOM 5 CB CYS A 1 1.745 2.332 3.006 1.00 0.00 C ATOM 6 SG CYS A 1 3.172 1.645 2.095 1.00 0.00 S ATOM 0 H3 CYS A 1 3.378 1.058 4.283 1.00 0.00 H new ATOM 0 HA CYS A 1 2.595 3.529 4.573 1.00 0.00 H new ATOM 0 HB2 CYS A 1 0.907 1.640 2.927 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.436 3.263 2.531 1.00 0.00 H new ATOM 11 N GLY A 2 0.182 1.616 5.706 1.00 0.00 N ATOM 12 CA GLY A 2 -1.048 1.621 6.477 1.00 0.00 C ATOM 13 C GLY A 2 -2.228 2.167 5.702 1.00 0.00 C ATOM 14 O GLY A 2 -2.997 2.976 6.218 1.00 0.00 O ATOM 0 H GLY A 2 0.575 0.689 5.539 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -1.272 0.605 6.801 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -0.904 2.218 7.377 1.00 0.00 H new ATOM 18 N GLU A 3 -2.374 1.727 4.463 1.00 0.00 N ATOM 19 CA GLU A 3 -3.467 2.188 3.624 1.00 0.00 C ATOM 20 C GLU A 3 -3.974 1.077 2.714 1.00 0.00 C ATOM 21 O GLU A 3 -3.195 0.287 2.169 1.00 0.00 O ATOM 22 CB GLU A 3 -3.027 3.383 2.779 1.00 0.00 C ATOM 23 CG GLU A 3 -1.830 3.091 1.890 1.00 0.00 C ATOM 24 CD GLU A 3 -1.661 4.117 0.794 1.00 0.00 C ATOM 25 OE1 GLU A 3 -2.593 4.280 -0.014 1.00 0.00 O ATOM 26 OE2 GLU A 3 -0.594 4.756 0.734 1.00 0.00 O ATOM 0 H GLU A 3 -1.751 1.053 4.017 1.00 0.00 H new ATOM 0 HA GLU A 3 -4.280 2.493 4.283 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -3.862 3.704 2.156 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -2.784 4.215 3.440 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -0.927 3.063 2.500 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -1.945 2.103 1.444 1.00 0.00 H new ATOM 33 N THR A 4 -5.285 1.029 2.551 1.00 0.00 N ATOM 34 CA THR A 4 -5.917 0.042 1.702 1.00 0.00 C ATOM 35 C THR A 4 -6.112 0.616 0.301 1.00 0.00 C ATOM 36 O THR A 4 -6.877 1.562 0.112 1.00 0.00 O ATOM 37 CB THR A 4 -7.275 -0.381 2.287 1.00 0.00 C ATOM 38 OG1 THR A 4 -8.037 0.785 2.628 1.00 0.00 O ATOM 39 CG2 THR A 4 -7.087 -1.250 3.523 1.00 0.00 C ATOM 0 H THR A 4 -5.936 1.671 3.003 1.00 0.00 H new ATOM 0 HA THR A 4 -5.273 -0.836 1.647 1.00 0.00 H new ATOM 0 HB THR A 4 -7.809 -0.962 1.535 1.00 0.00 H new ATOM 0 HG1 THR A 4 -7.944 1.456 1.920 1.00 0.00 H new ATOM 0 HG21 THR A 4 -8.062 -1.536 3.918 1.00 0.00 H new ATOM 0 HG22 THR A 4 -6.526 -2.146 3.256 1.00 0.00 H new ATOM 0 HG23 THR A 4 -6.538 -0.691 4.281 1.00 0.00 H new ATOM 47 N CYS A 5 -5.416 0.056 -0.676 1.00 0.00 N ATOM 48 CA CYS A 5 -5.512 0.541 -2.046 1.00 0.00 C ATOM 49 C CYS A 5 -6.640 -0.152 -2.806 1.00 0.00 C ATOM 50 O CYS A 5 -6.416 -0.784 -3.836 1.00 0.00 O ATOM 51 CB CYS A 5 -4.177 0.357 -2.776 1.00 0.00 C ATOM 52 SG CYS A 5 -3.575 -1.364 -2.821 1.00 0.00 S ATOM 0 H CYS A 5 -4.781 -0.732 -0.548 1.00 0.00 H new ATOM 0 HA CYS A 5 -5.744 1.605 -2.007 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.283 0.719 -3.799 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.424 0.980 -2.294 1.00 0.00 H new ATOM 57 N PHE A 6 -7.861 -0.016 -2.297 1.00 0.00 N ATOM 58 CA PHE A 6 -9.030 -0.617 -2.935 1.00 0.00 C ATOM 59 C PHE A 6 -9.174 -0.120 -4.370 1.00 0.00 C ATOM 60 O PHE A 6 -9.565 -0.870 -5.262 1.00 0.00 O ATOM 61 CB PHE A 6 -10.306 -0.305 -2.146 1.00 0.00 C ATOM 62 CG PHE A 6 -10.552 -1.230 -0.986 1.00 0.00 C ATOM 63 CD1 PHE A 6 -9.551 -1.511 -0.071 1.00 0.00 C ATOM 64 CD2 PHE A 6 -11.794 -1.821 -0.813 1.00 0.00 C ATOM 65 CE1 PHE A 6 -9.782 -2.363 0.992 1.00 0.00 C ATOM 66 CE2 PHE A 6 -12.032 -2.673 0.248 1.00 0.00 C ATOM 67 CZ PHE A 6 -11.025 -2.944 1.152 1.00 0.00 C ATOM 0 H PHE A 6 -8.068 0.505 -1.445 1.00 0.00 H new ATOM 0 HA PHE A 6 -8.884 -1.697 -2.947 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -10.250 0.718 -1.775 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -11.159 -0.353 -2.822 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -8.578 -1.058 -0.190 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -12.586 -1.613 -1.517 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -8.992 -2.574 1.697 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -13.005 -3.126 0.370 1.00 0.00 H new ATOM 0 HZ PHE A 6 -11.208 -3.609 1.983 1.00 0.00 H new ATOM 77 N GLY A 7 -8.844 1.148 -4.584 1.00 0.00 N ATOM 78 CA GLY A 7 -8.933 1.722 -5.913 1.00 0.00 C ATOM 79 C GLY A 7 -7.649 1.561 -6.707 1.00 0.00 C ATOM 80 O GLY A 7 -7.439 2.256 -7.700 1.00 0.00 O ATOM 0 H GLY A 7 -8.516 1.789 -3.861 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -9.752 1.249 -6.455 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.175 2.782 -5.831 1.00 0.00 H new ATOM 84 N GLY A 8 -6.788 0.643 -6.274 1.00 0.00 N ATOM 85 CA GLY A 8 -5.531 0.399 -6.966 1.00 0.00 C ATOM 86 C GLY A 8 -4.474 1.466 -6.709 1.00 0.00 C ATOM 87 O GLY A 8 -3.279 1.186 -6.755 1.00 0.00 O ATOM 0 H GLY A 8 -6.939 0.060 -5.451 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.139 -0.570 -6.658 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -5.722 0.340 -8.038 1.00 0.00 H new ATOM 91 N THR A 9 -4.910 2.690 -6.458 1.00 0.00 N ATOM 92 CA THR A 9 -3.995 3.793 -6.214 1.00 0.00 C ATOM 93 C THR A 9 -3.641 3.898 -4.731 1.00 0.00 C ATOM 94 O THR A 9 -4.441 3.540 -3.866 1.00 0.00 O ATOM 95 CB THR A 9 -4.612 5.122 -6.683 1.00 0.00 C ATOM 96 OG1 THR A 9 -5.377 4.903 -7.874 1.00 0.00 O ATOM 97 CG2 THR A 9 -3.532 6.159 -6.961 1.00 0.00 C ATOM 0 H THR A 9 -5.897 2.945 -6.418 1.00 0.00 H new ATOM 0 HA THR A 9 -3.085 3.595 -6.781 1.00 0.00 H new ATOM 0 HB THR A 9 -5.257 5.498 -5.889 1.00 0.00 H new ATOM 0 HG1 THR A 9 -5.771 5.750 -8.170 1.00 0.00 H new ATOM 0 HG21 THR A 9 -3.996 7.088 -7.291 1.00 0.00 H new ATOM 0 HG22 THR A 9 -2.960 6.342 -6.051 1.00 0.00 H new ATOM 0 HG23 THR A 9 -2.865 5.790 -7.740 1.00 0.00 H new ATOM 105 N CYS A 10 -2.444 4.396 -4.457 1.00 0.00 N ATOM 106 CA CYS A 10 -1.969 4.567 -3.091 1.00 0.00 C ATOM 107 C CYS A 10 -1.730 6.043 -2.801 1.00 0.00 C ATOM 108 O CYS A 10 -1.421 6.820 -3.708 1.00 0.00 O ATOM 109 CB CYS A 10 -0.680 3.775 -2.861 1.00 0.00 C ATOM 110 SG CYS A 10 -0.839 1.986 -3.179 1.00 0.00 S ATOM 0 H CYS A 10 -1.778 4.692 -5.171 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.733 4.188 -2.413 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.102 4.179 -3.504 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.354 3.923 -1.831 1.00 0.00 H new ATOM 115 N ASN A 11 -1.884 6.420 -1.543 1.00 0.00 N ATOM 116 CA ASN A 11 -1.698 7.800 -1.114 1.00 0.00 C ATOM 117 C ASN A 11 -0.241 8.058 -0.734 1.00 0.00 C ATOM 118 O ASN A 11 0.221 9.200 -0.718 1.00 0.00 O ATOM 119 CB ASN A 11 -2.609 8.101 0.081 1.00 0.00 C ATOM 120 CG ASN A 11 -2.507 9.539 0.557 1.00 0.00 C ATOM 121 OD1 ASN A 11 -2.881 10.471 -0.152 1.00 0.00 O ATOM 122 ND2 ASN A 11 -1.997 9.728 1.766 1.00 0.00 N ATOM 0 H ASN A 11 -2.141 5.781 -0.790 1.00 0.00 H new ATOM 0 HA ASN A 11 -1.960 8.457 -1.943 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -3.642 7.887 -0.194 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -2.353 7.433 0.903 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -1.904 10.673 2.138 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -1.698 8.928 2.324 1.00 0.00 H new ATOM 129 N THR A 12 0.476 6.994 -0.407 1.00 0.00 N ATOM 130 CA THR A 12 1.864 7.114 0.001 1.00 0.00 C ATOM 131 C THR A 12 2.818 6.744 -1.136 1.00 0.00 C ATOM 132 O THR A 12 2.760 5.642 -1.686 1.00 0.00 O ATOM 133 CB THR A 12 2.146 6.201 1.206 1.00 0.00 C ATOM 134 OG1 THR A 12 1.065 6.287 2.142 1.00 0.00 O ATOM 135 CG2 THR A 12 3.446 6.585 1.892 1.00 0.00 C ATOM 0 H THR A 12 0.118 6.039 -0.417 1.00 0.00 H new ATOM 0 HA THR A 12 2.033 8.156 0.274 1.00 0.00 H new ATOM 0 HB THR A 12 2.239 5.177 0.843 1.00 0.00 H new ATOM 0 HG1 THR A 12 0.410 5.584 1.951 1.00 0.00 H new ATOM 0 HG21 THR A 12 3.619 5.923 2.740 1.00 0.00 H new ATOM 0 HG22 THR A 12 4.271 6.494 1.186 1.00 0.00 H new ATOM 0 HG23 THR A 12 3.382 7.615 2.243 1.00 0.00 H new ATOM 143 N PRO A 13 3.719 7.675 -1.498 1.00 0.00 N ATOM 144 CA PRO A 13 4.700 7.462 -2.563 1.00 0.00 C ATOM 145 C PRO A 13 5.689 6.355 -2.209 1.00 0.00 C ATOM 146 O PRO A 13 6.172 6.275 -1.078 1.00 0.00 O ATOM 147 CB PRO A 13 5.427 8.810 -2.675 1.00 0.00 C ATOM 148 CG PRO A 13 4.555 9.788 -1.963 1.00 0.00 C ATOM 149 CD PRO A 13 3.851 9.008 -0.893 1.00 0.00 C ATOM 0 HA PRO A 13 4.226 7.149 -3.494 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.417 8.762 -2.221 1.00 0.00 H new ATOM 0 HB3 PRO A 13 5.568 9.095 -3.717 1.00 0.00 H new ATOM 0 HG2 PRO A 13 5.146 10.597 -1.532 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.840 10.245 -2.648 1.00 0.00 H new ATOM 0 HD2 PRO A 13 4.428 8.978 0.032 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.880 9.440 -0.649 1.00 0.00 H new ATOM 157 N GLY A 14 5.979 5.496 -3.174 1.00 0.00 N ATOM 158 CA GLY A 14 6.896 4.403 -2.937 1.00 0.00 C ATOM 159 C GLY A 14 6.171 3.130 -2.561 1.00 0.00 C ATOM 160 O GLY A 14 6.742 2.043 -2.598 1.00 0.00 O ATOM 0 H GLY A 14 5.595 5.537 -4.118 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.493 4.230 -3.832 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.588 4.676 -2.140 1.00 0.00 H new ATOM 164 N CYS A 15 4.904 3.264 -2.205 1.00 0.00 N ATOM 165 CA CYS A 15 4.094 2.121 -1.830 1.00 0.00 C ATOM 166 C CYS A 15 3.457 1.509 -3.072 1.00 0.00 C ATOM 167 O CYS A 15 2.949 2.220 -3.939 1.00 0.00 O ATOM 168 CB CYS A 15 3.025 2.540 -0.815 1.00 0.00 C ATOM 169 SG CYS A 15 3.694 3.110 0.786 1.00 0.00 S ATOM 0 H CYS A 15 4.414 4.158 -2.168 1.00 0.00 H new ATOM 0 HA CYS A 15 4.729 1.369 -1.361 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.422 3.338 -1.248 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.358 1.696 -0.638 1.00 0.00 H new ATOM 174 N SER A 16 3.500 0.190 -3.155 1.00 0.00 N ATOM 175 CA SER A 16 2.940 -0.537 -4.277 1.00 0.00 C ATOM 176 C SER A 16 1.647 -1.202 -3.843 1.00 0.00 C ATOM 177 O SER A 16 1.579 -1.773 -2.752 1.00 0.00 O ATOM 178 CB SER A 16 3.940 -1.582 -4.770 1.00 0.00 C ATOM 179 OG SER A 16 5.218 -1.000 -4.965 1.00 0.00 O ATOM 0 H SER A 16 3.925 -0.406 -2.445 1.00 0.00 H new ATOM 0 HA SER A 16 2.731 0.152 -5.095 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.011 -2.394 -4.046 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.587 -2.018 -5.705 1.00 0.00 H new ATOM 0 HG SER A 16 5.845 -1.685 -5.279 1.00 0.00 H new ATOM 185 N CYS A 17 0.622 -1.104 -4.667 1.00 0.00 N ATOM 186 CA CYS A 17 -0.664 -1.678 -4.324 1.00 0.00 C ATOM 187 C CYS A 17 -0.639 -3.197 -4.367 1.00 0.00 C ATOM 188 O CYS A 17 -0.392 -3.809 -5.406 1.00 0.00 O ATOM 189 CB CYS A 17 -1.761 -1.162 -5.248 1.00 0.00 C ATOM 190 SG CYS A 17 -3.427 -1.759 -4.809 1.00 0.00 S ATOM 0 H CYS A 17 0.654 -0.636 -5.573 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.880 -1.367 -3.302 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.758 -0.072 -5.228 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.534 -1.463 -6.271 1.00 0.00 H new ATOM 195 N THR A 18 -0.946 -3.779 -3.229 1.00 0.00 N ATOM 196 CA THR A 18 -1.027 -5.213 -3.073 1.00 0.00 C ATOM 197 C THR A 18 -2.423 -5.510 -2.549 1.00 0.00 C ATOM 198 O THR A 18 -2.597 -5.892 -1.391 1.00 0.00 O ATOM 199 CB THR A 18 0.045 -5.743 -2.098 1.00 0.00 C ATOM 200 OG1 THR A 18 1.321 -5.172 -2.423 1.00 0.00 O ATOM 201 CG2 THR A 18 0.141 -7.262 -2.163 1.00 0.00 C ATOM 0 H THR A 18 -1.149 -3.261 -2.374 1.00 0.00 H new ATOM 0 HA THR A 18 -0.844 -5.710 -4.025 1.00 0.00 H new ATOM 0 HB THR A 18 -0.244 -5.456 -1.087 1.00 0.00 H new ATOM 0 HG1 THR A 18 1.728 -4.798 -1.614 1.00 0.00 H new ATOM 0 HG21 THR A 18 0.904 -7.609 -1.466 1.00 0.00 H new ATOM 0 HG22 THR A 18 -0.821 -7.699 -1.895 1.00 0.00 H new ATOM 0 HG23 THR A 18 0.409 -7.567 -3.175 1.00 0.00 H new ATOM 209 N TRP A 19 -3.404 -5.231 -3.415 1.00 0.00 N ATOM 210 CA TRP A 19 -4.833 -5.363 -3.116 1.00 0.00 C ATOM 211 C TRP A 19 -5.123 -6.428 -2.058 1.00 0.00 C ATOM 212 O TRP A 19 -4.681 -7.572 -2.170 1.00 0.00 O ATOM 213 CB TRP A 19 -5.609 -5.682 -4.397 1.00 0.00 C ATOM 214 CG TRP A 19 -6.928 -4.972 -4.480 1.00 0.00 C ATOM 215 CD1 TRP A 19 -7.193 -3.811 -5.148 1.00 0.00 C ATOM 216 CD2 TRP A 19 -8.153 -5.361 -3.849 1.00 0.00 C ATOM 217 NE1 TRP A 19 -8.512 -3.464 -4.982 1.00 0.00 N ATOM 218 CE2 TRP A 19 -9.121 -4.398 -4.187 1.00 0.00 C ATOM 219 CE3 TRP A 19 -8.526 -6.433 -3.035 1.00 0.00 C ATOM 220 CZ2 TRP A 19 -10.437 -4.475 -3.737 1.00 0.00 C ATOM 221 CZ3 TRP A 19 -9.828 -6.508 -2.586 1.00 0.00 C ATOM 222 CH2 TRP A 19 -10.772 -5.535 -2.938 1.00 0.00 C ATOM 0 H TRP A 19 -3.222 -4.900 -4.363 1.00 0.00 H new ATOM 0 HA TRP A 19 -5.160 -4.407 -2.707 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -5.002 -5.409 -5.260 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -5.778 -6.757 -4.454 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -6.472 -3.248 -5.722 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -8.964 -2.644 -5.386 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -7.807 -7.191 -2.762 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -11.166 -3.726 -4.008 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -10.125 -7.331 -1.952 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -11.784 -5.623 -2.572 1.00 0.00 H new ATOM 233 N PRO A 20 -5.865 -6.050 -1.002 1.00 0.00 N ATOM 234 CA PRO A 20 -6.411 -4.706 -0.833 1.00 0.00 C ATOM 235 C PRO A 20 -5.572 -3.792 0.066 1.00 0.00 C ATOM 236 O PRO A 20 -6.123 -2.928 0.747 1.00 0.00 O ATOM 237 CB PRO A 20 -7.737 -5.015 -0.148 1.00 0.00 C ATOM 238 CG PRO A 20 -7.455 -6.212 0.712 1.00 0.00 C ATOM 239 CD PRO A 20 -6.257 -6.919 0.115 1.00 0.00 C ATOM 0 HA PRO A 20 -6.464 -4.165 -1.778 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -8.080 -4.170 0.450 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -8.519 -5.227 -0.877 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -7.251 -5.909 1.739 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -8.319 -6.876 0.742 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -5.452 -7.026 0.842 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -6.513 -7.922 -0.228 1.00 0.00 H new ATOM 247 N ILE A 21 -4.256 -3.970 0.087 1.00 0.00 N ATOM 248 CA ILE A 21 -3.407 -3.144 0.936 1.00 0.00 C ATOM 249 C ILE A 21 -2.130 -2.720 0.216 1.00 0.00 C ATOM 250 O ILE A 21 -1.494 -3.507 -0.474 1.00 0.00 O ATOM 251 CB ILE A 21 -3.034 -3.880 2.249 1.00 0.00 C ATOM 252 CG1 ILE A 21 -2.261 -5.171 1.950 1.00 0.00 C ATOM 253 CG2 ILE A 21 -4.289 -4.191 3.059 1.00 0.00 C ATOM 254 CD1 ILE A 21 -1.761 -5.886 3.187 1.00 0.00 C ATOM 0 H ILE A 21 -3.760 -4.669 -0.466 1.00 0.00 H new ATOM 0 HA ILE A 21 -3.985 -2.252 1.179 1.00 0.00 H new ATOM 0 HB ILE A 21 -2.391 -3.224 2.836 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -2.905 -5.847 1.387 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -1.411 -4.934 1.310 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -4.010 -4.708 3.978 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -4.802 -3.262 3.307 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -4.953 -4.826 2.472 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -1.225 -6.789 2.894 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -1.090 -5.229 3.741 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -2.608 -6.156 3.818 1.00 0.00 H new ATOM 266 N CYS A 22 -1.759 -1.468 0.381 1.00 0.00 N ATOM 267 CA CYS A 22 -0.553 -0.947 -0.244 1.00 0.00 C ATOM 268 C CYS A 22 0.653 -1.247 0.629 1.00 0.00 C ATOM 269 O CYS A 22 0.565 -1.253 1.860 1.00 0.00 O ATOM 270 CB CYS A 22 -0.673 0.546 -0.504 1.00 0.00 C ATOM 271 SG CYS A 22 0.419 1.145 -1.827 1.00 0.00 S ATOM 0 H CYS A 22 -2.273 -0.789 0.942 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.421 -1.440 -1.207 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.706 0.779 -0.763 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.446 1.086 0.415 1.00 0.00 H new ATOM 276 N THR A 23 1.763 -1.523 -0.021 1.00 0.00 N ATOM 277 CA THR A 23 3.000 -1.869 0.662 1.00 0.00 C ATOM 278 C THR A 23 4.208 -1.295 -0.066 1.00 0.00 C ATOM 279 O THR A 23 4.386 -1.535 -1.257 1.00 0.00 O ATOM 280 CB THR A 23 3.167 -3.403 0.729 1.00 0.00 C ATOM 281 OG1 THR A 23 2.945 -3.974 -0.568 1.00 0.00 O ATOM 282 CG2 THR A 23 2.204 -4.031 1.726 1.00 0.00 C ATOM 0 H THR A 23 1.838 -1.515 -1.038 1.00 0.00 H new ATOM 0 HA THR A 23 2.943 -1.449 1.666 1.00 0.00 H new ATOM 0 HB THR A 23 4.184 -3.610 1.061 1.00 0.00 H new ATOM 0 HG1 THR A 23 3.344 -3.397 -1.252 1.00 0.00 H new ATOM 0 HG21 THR A 23 2.352 -5.111 1.744 1.00 0.00 H new ATOM 0 HG22 THR A 23 2.391 -3.622 2.719 1.00 0.00 H new ATOM 0 HG23 THR A 23 1.178 -3.811 1.430 1.00 0.00 H new ATOM 290 N ARG A 24 5.056 -0.565 0.646 1.00 0.00 N ATOM 291 CA ARG A 24 6.246 -0.009 0.038 1.00 0.00 C ATOM 292 C ARG A 24 7.402 -0.967 0.257 1.00 0.00 C ATOM 293 O ARG A 24 7.659 -1.377 1.389 1.00 0.00 O ATOM 294 CB ARG A 24 6.563 1.379 0.602 1.00 0.00 C ATOM 295 CG ARG A 24 7.010 1.399 2.054 1.00 0.00 C ATOM 296 CD ARG A 24 7.684 2.721 2.404 1.00 0.00 C ATOM 297 NE ARG A 24 8.688 3.107 1.404 1.00 0.00 N ATOM 298 CZ ARG A 24 9.767 2.376 1.093 1.00 0.00 C ATOM 299 NH1 ARG A 24 10.082 1.300 1.801 1.00 0.00 N ATOM 300 NH2 ARG A 24 10.553 2.737 0.089 1.00 0.00 N ATOM 0 H ARG A 24 4.940 -0.348 1.636 1.00 0.00 H new ATOM 0 HA ARG A 24 6.078 0.116 -1.032 1.00 0.00 H new ATOM 0 HB2 ARG A 24 7.344 1.832 -0.008 1.00 0.00 H new ATOM 0 HB3 ARG A 24 5.677 2.006 0.502 1.00 0.00 H new ATOM 0 HG2 ARG A 24 6.149 1.243 2.705 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.701 0.576 2.236 1.00 0.00 H new ATOM 0 HD2 ARG A 24 6.929 3.504 2.481 1.00 0.00 H new ATOM 0 HD3 ARG A 24 8.159 2.638 3.382 1.00 0.00 H new ATOM 0 HE ARG A 24 8.555 3.991 0.913 1.00 0.00 H new ATOM 0 HH11 ARG A 24 9.501 1.021 2.591 1.00 0.00 H new ATOM 0 HH12 ARG A 24 10.906 0.751 1.555 1.00 0.00 H new ATOM 0 HH21 ARG A 24 10.338 3.575 -0.451 1.00 0.00 H new ATOM 0 HH22 ARG A 24 11.373 2.177 -0.143 1.00 0.00 H new ATOM 314 N ASP A 25 8.069 -1.348 -0.827 1.00 0.00 N ATOM 315 CA ASP A 25 9.188 -2.295 -0.764 1.00 0.00 C ATOM 316 C ASP A 25 8.718 -3.605 -0.132 1.00 0.00 C ATOM 317 O ASP A 25 9.486 -4.311 0.519 1.00 0.00 O ATOM 318 CB ASP A 25 10.366 -1.719 0.037 1.00 0.00 C ATOM 319 CG ASP A 25 10.942 -0.450 -0.568 1.00 0.00 C ATOM 320 OD1 ASP A 25 10.515 -0.057 -1.672 1.00 0.00 O ATOM 321 OD2 ASP A 25 11.813 0.176 0.081 1.00 0.00 O ATOM 0 H ASP A 25 7.856 -1.016 -1.768 1.00 0.00 H new ATOM 0 HA ASP A 25 9.534 -2.481 -1.781 1.00 0.00 H new ATOM 0 HB2 ASP A 25 10.037 -1.511 1.055 1.00 0.00 H new ATOM 0 HB3 ASP A 25 11.153 -2.471 0.104 1.00 0.00 H new ATOM 326 N GLY A 26 7.435 -3.910 -0.326 1.00 0.00 N ATOM 327 CA GLY A 26 6.854 -5.118 0.231 1.00 0.00 C ATOM 328 C GLY A 26 6.535 -4.986 1.711 1.00 0.00 C ATOM 329 O GLY A 26 6.175 -5.963 2.363 1.00 0.00 O ATOM 0 H GLY A 26 6.785 -3.336 -0.863 1.00 0.00 H new ATOM 0 HA2 GLY A 26 5.941 -5.362 -0.313 1.00 0.00 H new ATOM 0 HA3 GLY A 26 7.544 -5.949 0.085 1.00 0.00 H new ATOM 333 N LEU A 27 6.665 -3.777 2.246 1.00 0.00 N ATOM 334 CA LEU A 27 6.390 -3.535 3.654 1.00 0.00 C ATOM 335 C LEU A 27 5.077 -2.777 3.829 1.00 0.00 C ATOM 336 O LEU A 27 4.888 -1.693 3.263 1.00 0.00 O ATOM 337 CB LEU A 27 7.536 -2.744 4.292 1.00 0.00 C ATOM 338 CG LEU A 27 8.908 -3.417 4.229 1.00 0.00 C ATOM 339 CD1 LEU A 27 9.976 -2.501 4.808 1.00 0.00 C ATOM 340 CD2 LEU A 27 8.887 -4.745 4.970 1.00 0.00 C ATOM 0 H LEU A 27 6.959 -2.951 1.725 1.00 0.00 H new ATOM 0 HA LEU A 27 6.302 -4.501 4.152 1.00 0.00 H new ATOM 0 HB2 LEU A 27 7.603 -1.773 3.801 1.00 0.00 H new ATOM 0 HB3 LEU A 27 7.289 -2.557 5.337 1.00 0.00 H new ATOM 0 HG LEU A 27 9.148 -3.611 3.184 1.00 0.00 H new ATOM 0 HD11 LEU A 27 10.946 -2.995 4.756 1.00 0.00 H new ATOM 0 HD12 LEU A 27 10.009 -1.574 4.236 1.00 0.00 H new ATOM 0 HD13 LEU A 27 9.739 -2.277 5.848 1.00 0.00 H new ATOM 0 HD21 LEU A 27 9.872 -5.209 4.914 1.00 0.00 H new ATOM 0 HD22 LEU A 27 8.625 -4.575 6.014 1.00 0.00 H new ATOM 0 HD23 LEU A 27 8.149 -5.405 4.514 1.00 0.00 H new ATOM 352 N PRO A 28 4.149 -3.337 4.623 1.00 0.00 N ATOM 353 CA PRO A 28 2.845 -2.734 4.892 1.00 0.00 C ATOM 354 C PRO A 28 2.928 -1.636 5.945 1.00 0.00 C ATOM 355 O PRO A 28 2.123 -1.580 6.872 1.00 0.00 O ATOM 356 CB PRO A 28 1.991 -3.909 5.401 1.00 0.00 C ATOM 357 CG PRO A 28 2.878 -5.117 5.369 1.00 0.00 C ATOM 358 CD PRO A 28 4.292 -4.612 5.326 1.00 0.00 C ATOM 0 HA PRO A 28 2.431 -2.253 4.006 1.00 0.00 H new ATOM 0 HB2 PRO A 28 1.630 -3.718 6.412 1.00 0.00 H new ATOM 0 HB3 PRO A 28 1.114 -4.054 4.771 1.00 0.00 H new ATOM 0 HG2 PRO A 28 2.716 -5.740 6.249 1.00 0.00 H new ATOM 0 HG3 PRO A 28 2.661 -5.734 4.497 1.00 0.00 H new ATOM 0 HD2 PRO A 28 4.707 -4.481 6.325 1.00 0.00 H new ATOM 0 HD3 PRO A 28 4.952 -5.297 4.794 1.00 0.00 H new ATOM 366 N VAL A 29 3.910 -0.769 5.787 1.00 0.00 N ATOM 367 CA VAL A 29 4.121 0.331 6.713 1.00 0.00 C ATOM 368 C VAL A 29 3.315 1.553 6.278 1.00 0.00 C ATOM 369 O VAL A 29 3.132 2.500 7.039 1.00 0.00 O ATOM 370 CB VAL A 29 5.625 0.685 6.830 1.00 0.00 C ATOM 371 CG1 VAL A 29 6.153 1.272 5.530 1.00 0.00 C ATOM 372 CG2 VAL A 29 5.880 1.629 7.996 1.00 0.00 C ATOM 0 H VAL A 29 4.581 -0.805 5.019 1.00 0.00 H new ATOM 0 HA VAL A 29 3.775 0.015 7.697 1.00 0.00 H new ATOM 0 HB VAL A 29 6.167 -0.240 7.025 1.00 0.00 H new ATOM 0 HG11 VAL A 29 7.211 1.511 5.642 1.00 0.00 H new ATOM 0 HG12 VAL A 29 6.028 0.547 4.726 1.00 0.00 H new ATOM 0 HG13 VAL A 29 5.600 2.180 5.289 1.00 0.00 H new ATOM 0 HG21 VAL A 29 6.944 1.859 8.052 1.00 0.00 H new ATOM 0 HG22 VAL A 29 5.317 2.551 7.848 1.00 0.00 H new ATOM 0 HG23 VAL A 29 5.562 1.155 8.924 1.00 0.00 H new TER 382 VAL A 29