USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 207 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 31 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 31 ASN C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.129 (180deg=-0.129) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ -167:sc= -0.0604 (180deg=-0.233) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 67:sc= 0.569 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 169:sc= -0.0426 (180deg=-0.225) USER MOD Single : A 25 TYR OH : rot 165:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ -177:sc= 0.0109 (180deg=-0.00497) USER MOD Single : A 31 ASN : amide:sc= -0.0101 K(o=-0.01,f=-0.72) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 4.171 3.455 3.328 1.00 0.00 N ATOM 2 CA GLY A 1 4.181 4.446 2.270 1.00 0.00 C ATOM 3 C GLY A 1 4.777 3.925 0.970 1.00 0.00 C ATOM 4 O GLY A 1 4.394 4.366 -0.111 1.00 0.00 O ATOM 0 H2 GLY A 1 3.754 3.868 4.187 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.161 4.783 2.086 1.00 0.00 H new ATOM 0 HA3 GLY A 1 4.749 5.316 2.600 1.00 0.00 H new ATOM 8 N SER A 2 5.718 2.994 1.066 1.00 0.00 N ATOM 9 CA SER A 2 6.360 2.441 -0.121 1.00 0.00 C ATOM 10 C SER A 2 5.589 1.238 -0.671 1.00 0.00 C ATOM 11 O SER A 2 5.643 0.141 -0.111 1.00 0.00 O ATOM 12 CB SER A 2 7.799 2.046 0.209 1.00 0.00 C ATOM 13 OG SER A 2 8.524 3.157 0.705 1.00 0.00 O ATOM 0 H SER A 2 6.053 2.607 1.949 1.00 0.00 H new ATOM 0 HA SER A 2 6.363 3.209 -0.895 1.00 0.00 H new ATOM 0 HB2 SER A 2 7.801 1.245 0.949 1.00 0.00 H new ATOM 0 HB3 SER A 2 8.288 1.656 -0.684 1.00 0.00 H new ATOM 0 HG SER A 2 9.442 2.883 0.912 1.00 0.00 H new ATOM 19 N ILE A 3 4.877 1.449 -1.773 1.00 0.00 N ATOM 20 CA ILE A 3 4.090 0.388 -2.407 1.00 0.00 C ATOM 21 C ILE A 3 4.978 -0.763 -2.912 1.00 0.00 C ATOM 22 O ILE A 3 4.752 -1.917 -2.545 1.00 0.00 O ATOM 23 CB ILE A 3 3.220 0.912 -3.586 1.00 0.00 C ATOM 24 CG1 ILE A 3 2.162 1.912 -3.104 1.00 0.00 C ATOM 25 CG2 ILE A 3 2.546 -0.244 -4.314 1.00 0.00 C ATOM 26 CD1 ILE A 3 2.698 3.301 -2.832 1.00 0.00 C ATOM 0 H ILE A 3 4.826 2.349 -2.251 1.00 0.00 H new ATOM 0 HA ILE A 3 3.427 0.014 -1.627 1.00 0.00 H new ATOM 0 HB ILE A 3 3.887 1.428 -4.277 1.00 0.00 H new ATOM 0 HG12 ILE A 3 1.374 1.979 -3.854 1.00 0.00 H new ATOM 0 HG13 ILE A 3 1.703 1.527 -2.193 1.00 0.00 H new ATOM 0 HG21 ILE A 3 1.943 0.145 -5.134 1.00 0.00 H new ATOM 0 HG22 ILE A 3 3.306 -0.917 -4.710 1.00 0.00 H new ATOM 0 HG23 ILE A 3 1.906 -0.788 -3.619 1.00 0.00 H new ATOM 0 HD11 ILE A 3 1.886 3.945 -2.496 1.00 0.00 H new ATOM 0 HD12 ILE A 3 3.465 3.250 -2.059 1.00 0.00 H new ATOM 0 HD13 ILE A 3 3.130 3.709 -3.745 1.00 0.00 H new ATOM 38 N PRO A 4 5.996 -0.475 -3.763 1.00 0.00 N ATOM 39 CA PRO A 4 6.891 -1.513 -4.310 1.00 0.00 C ATOM 40 C PRO A 4 7.593 -2.330 -3.230 1.00 0.00 C ATOM 41 O PRO A 4 7.910 -3.496 -3.435 1.00 0.00 O ATOM 42 CB PRO A 4 7.915 -0.719 -5.126 1.00 0.00 C ATOM 43 CG PRO A 4 7.227 0.558 -5.456 1.00 0.00 C ATOM 44 CD PRO A 4 6.352 0.864 -4.278 1.00 0.00 C ATOM 0 HA PRO A 4 6.333 -2.246 -4.893 1.00 0.00 H new ATOM 0 HB2 PRO A 4 8.826 -0.542 -4.554 1.00 0.00 H new ATOM 0 HB3 PRO A 4 8.205 -1.257 -6.028 1.00 0.00 H new ATOM 0 HG2 PRO A 4 7.947 1.358 -5.627 1.00 0.00 H new ATOM 0 HG3 PRO A 4 6.637 0.461 -6.367 1.00 0.00 H new ATOM 0 HD2 PRO A 4 6.878 1.456 -3.529 1.00 0.00 H new ATOM 0 HD3 PRO A 4 5.468 1.431 -4.570 1.00 0.00 H new ATOM 52 N ALA A 5 7.833 -1.704 -2.085 1.00 0.00 N ATOM 53 CA ALA A 5 8.499 -2.370 -0.974 1.00 0.00 C ATOM 54 C ALA A 5 7.640 -3.496 -0.409 1.00 0.00 C ATOM 55 O ALA A 5 8.147 -4.556 -0.050 1.00 0.00 O ATOM 56 CB ALA A 5 8.833 -1.366 0.118 1.00 0.00 C ATOM 0 H ALA A 5 7.576 -0.734 -1.902 1.00 0.00 H new ATOM 0 HA ALA A 5 9.424 -2.808 -1.350 1.00 0.00 H new ATOM 0 HB1 ALA A 5 9.330 -1.877 0.942 1.00 0.00 H new ATOM 0 HB2 ALA A 5 9.493 -0.598 -0.284 1.00 0.00 H new ATOM 0 HB3 ALA A 5 7.915 -0.903 0.479 1.00 0.00 H new ATOM 62 N CYS A 6 6.338 -3.256 -0.319 1.00 0.00 N ATOM 63 CA CYS A 6 5.426 -4.259 0.211 1.00 0.00 C ATOM 64 C CYS A 6 5.044 -5.284 -0.853 1.00 0.00 C ATOM 65 O CYS A 6 5.070 -6.484 -0.595 1.00 0.00 O ATOM 66 CB CYS A 6 4.164 -3.606 0.781 1.00 0.00 C ATOM 67 SG CYS A 6 3.118 -4.747 1.743 1.00 0.00 S ATOM 0 H CYS A 6 5.894 -2.383 -0.604 1.00 0.00 H new ATOM 0 HA CYS A 6 5.949 -4.777 1.015 1.00 0.00 H new ATOM 0 HB2 CYS A 6 4.454 -2.770 1.417 1.00 0.00 H new ATOM 0 HB3 CYS A 6 3.577 -3.194 -0.040 1.00 0.00 H new ATOM 72 N GLY A 7 4.665 -4.799 -2.038 1.00 0.00 N ATOM 73 CA GLY A 7 4.249 -5.696 -3.106 1.00 0.00 C ATOM 74 C GLY A 7 2.990 -6.443 -2.715 1.00 0.00 C ATOM 75 O GLY A 7 2.812 -7.615 -3.045 1.00 0.00 O ATOM 0 H GLY A 7 4.639 -3.807 -2.275 1.00 0.00 H new ATOM 0 HA2 GLY A 7 4.072 -5.126 -4.018 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.047 -6.406 -3.323 1.00 0.00 H new ATOM 79 N GLU A 8 2.134 -5.748 -1.980 1.00 0.00 N ATOM 80 CA GLU A 8 0.888 -6.307 -1.479 1.00 0.00 C ATOM 81 C GLU A 8 -0.322 -5.709 -2.184 1.00 0.00 C ATOM 82 O GLU A 8 -0.335 -4.527 -2.538 1.00 0.00 O ATOM 83 CB GLU A 8 0.800 -6.035 0.027 1.00 0.00 C ATOM 84 CG GLU A 8 -0.538 -6.366 0.669 1.00 0.00 C ATOM 85 CD GLU A 8 -0.821 -7.848 0.719 1.00 0.00 C ATOM 86 OE1 GLU A 8 -0.977 -8.463 -0.355 1.00 0.00 O ATOM 87 OE2 GLU A 8 -0.886 -8.392 1.843 1.00 0.00 O ATOM 0 H GLU A 8 2.286 -4.775 -1.713 1.00 0.00 H new ATOM 0 HA GLU A 8 0.883 -7.379 -1.676 1.00 0.00 H new ATOM 0 HB2 GLU A 8 1.578 -6.610 0.530 1.00 0.00 H new ATOM 0 HB3 GLU A 8 1.018 -4.982 0.203 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -0.557 -5.964 1.682 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -1.333 -5.869 0.114 1.00 0.00 H new ATOM 94 N SER A 9 -1.351 -6.519 -2.340 1.00 0.00 N ATOM 95 CA SER A 9 -2.590 -6.077 -2.943 1.00 0.00 C ATOM 96 C SER A 9 -3.647 -5.981 -1.852 1.00 0.00 C ATOM 97 O SER A 9 -3.861 -6.932 -1.105 1.00 0.00 O ATOM 98 CB SER A 9 -3.023 -7.049 -4.039 1.00 0.00 C ATOM 99 OG SER A 9 -1.990 -7.217 -4.996 1.00 0.00 O ATOM 0 H SER A 9 -1.351 -7.498 -2.053 1.00 0.00 H new ATOM 0 HA SER A 9 -2.455 -5.099 -3.406 1.00 0.00 H new ATOM 0 HB2 SER A 9 -3.277 -8.013 -3.598 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.922 -6.676 -4.529 1.00 0.00 H new ATOM 0 HG SER A 9 -2.285 -7.844 -5.689 1.00 0.00 H new ATOM 105 N CYS A 10 -4.289 -4.832 -1.731 1.00 0.00 N ATOM 106 CA CYS A 10 -5.288 -4.653 -0.690 1.00 0.00 C ATOM 107 C CYS A 10 -6.666 -5.087 -1.174 1.00 0.00 C ATOM 108 O CYS A 10 -7.473 -5.588 -0.389 1.00 0.00 O ATOM 109 CB CYS A 10 -5.314 -3.199 -0.219 1.00 0.00 C ATOM 110 SG CYS A 10 -6.114 -2.039 -1.371 1.00 0.00 S ATOM 0 H CYS A 10 -4.141 -4.020 -2.330 1.00 0.00 H new ATOM 0 HA CYS A 10 -5.015 -5.285 0.155 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -5.830 -3.151 0.740 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.290 -2.869 -0.046 1.00 0.00 H new ATOM 115 N PHE A 11 -6.918 -4.889 -2.472 1.00 0.00 N ATOM 116 CA PHE A 11 -8.192 -5.249 -3.098 1.00 0.00 C ATOM 117 C PHE A 11 -9.351 -4.483 -2.456 1.00 0.00 C ATOM 118 O PHE A 11 -9.723 -3.407 -2.919 1.00 0.00 O ATOM 119 CB PHE A 11 -8.424 -6.766 -3.014 1.00 0.00 C ATOM 120 CG PHE A 11 -9.658 -7.238 -3.733 1.00 0.00 C ATOM 121 CD1 PHE A 11 -9.904 -6.856 -5.043 1.00 0.00 C ATOM 122 CD2 PHE A 11 -10.569 -8.067 -3.098 1.00 0.00 C ATOM 123 CE1 PHE A 11 -11.037 -7.292 -5.704 1.00 0.00 C ATOM 124 CE2 PHE A 11 -11.704 -8.505 -3.756 1.00 0.00 C ATOM 125 CZ PHE A 11 -11.937 -8.117 -5.060 1.00 0.00 C ATOM 0 H PHE A 11 -6.245 -4.475 -3.117 1.00 0.00 H new ATOM 0 HA PHE A 11 -8.147 -4.968 -4.150 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -7.556 -7.279 -3.428 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -8.494 -7.055 -1.965 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -9.203 -6.211 -5.552 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -10.391 -8.374 -2.078 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -11.218 -6.987 -6.724 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -12.407 -9.150 -3.250 1.00 0.00 H new ATOM 0 HZ PHE A 11 -12.822 -8.458 -5.576 1.00 0.00 H new ATOM 135 N LYS A 12 -9.903 -5.034 -1.382 1.00 0.00 N ATOM 136 CA LYS A 12 -10.999 -4.397 -0.671 1.00 0.00 C ATOM 137 C LYS A 12 -10.464 -3.295 0.238 1.00 0.00 C ATOM 138 O LYS A 12 -11.112 -2.268 0.438 1.00 0.00 O ATOM 139 CB LYS A 12 -11.782 -5.431 0.146 1.00 0.00 C ATOM 140 CG LYS A 12 -12.987 -4.853 0.873 1.00 0.00 C ATOM 141 CD LYS A 12 -13.961 -4.197 -0.095 1.00 0.00 C ATOM 142 CE LYS A 12 -15.113 -3.527 0.638 1.00 0.00 C ATOM 143 NZ LYS A 12 -16.023 -2.815 -0.300 1.00 0.00 N ATOM 0 H LYS A 12 -9.606 -5.925 -0.984 1.00 0.00 H new ATOM 0 HA LYS A 12 -11.676 -3.952 -1.400 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -12.118 -6.227 -0.519 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -11.113 -5.886 0.876 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -13.496 -5.645 1.422 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -12.653 -4.120 1.607 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -13.433 -3.458 -0.698 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -14.353 -4.947 -0.782 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -15.677 -4.277 1.193 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -14.718 -2.821 1.368 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -16.796 -2.371 0.236 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -15.491 -2.082 -0.811 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -16.420 -3.494 -0.981 1.00 0.00 H new ATOM 157 N GLY A 13 -9.278 -3.523 0.785 1.00 0.00 N ATOM 158 CA GLY A 13 -8.662 -2.551 1.663 1.00 0.00 C ATOM 159 C GLY A 13 -7.697 -3.196 2.629 1.00 0.00 C ATOM 160 O GLY A 13 -6.546 -2.776 2.749 1.00 0.00 O ATOM 0 H GLY A 13 -8.729 -4.370 0.634 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -8.135 -1.806 1.067 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -9.436 -2.024 2.221 1.00 0.00 H new ATOM 164 N LYS A 14 -8.172 -4.219 3.327 1.00 0.00 N ATOM 165 CA LYS A 14 -7.367 -4.929 4.293 1.00 0.00 C ATOM 166 C LYS A 14 -6.215 -5.671 3.630 1.00 0.00 C ATOM 167 O LYS A 14 -6.426 -6.543 2.790 1.00 0.00 O ATOM 168 CB LYS A 14 -8.236 -5.928 5.057 1.00 0.00 C ATOM 169 CG LYS A 14 -7.579 -6.429 6.322 1.00 0.00 C ATOM 170 CD LYS A 14 -7.243 -5.265 7.228 1.00 0.00 C ATOM 171 CE LYS A 14 -6.578 -5.721 8.519 1.00 0.00 C ATOM 172 NZ LYS A 14 -7.416 -6.701 9.266 1.00 0.00 N ATOM 0 H LYS A 14 -9.124 -4.574 3.235 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.948 -4.193 4.979 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -9.187 -5.458 5.309 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -8.461 -6.776 4.410 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -8.245 -7.121 6.838 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -6.673 -6.982 6.076 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -6.581 -4.576 6.703 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -8.154 -4.715 7.464 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -5.612 -6.171 8.289 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -6.383 -4.855 9.151 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -7.040 -6.817 10.228 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -8.395 -6.353 9.317 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -7.399 -7.618 8.775 1.00 0.00 H new ATOM 186 N CYS A 15 -5.008 -5.336 4.040 1.00 0.00 N ATOM 187 CA CYS A 15 -3.818 -5.982 3.521 1.00 0.00 C ATOM 188 C CYS A 15 -3.432 -7.131 4.438 1.00 0.00 C ATOM 189 O CYS A 15 -3.638 -7.057 5.654 1.00 0.00 O ATOM 190 CB CYS A 15 -2.667 -4.986 3.425 1.00 0.00 C ATOM 191 SG CYS A 15 -3.084 -3.454 2.534 1.00 0.00 S ATOM 0 H CYS A 15 -4.824 -4.614 4.737 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.027 -6.363 2.521 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.337 -4.730 4.432 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.825 -5.466 2.926 1.00 0.00 H new ATOM 196 N TYR A 16 -2.876 -8.184 3.865 1.00 0.00 N ATOM 197 CA TYR A 16 -2.458 -9.336 4.643 1.00 0.00 C ATOM 198 C TYR A 16 -1.099 -9.063 5.271 1.00 0.00 C ATOM 199 O TYR A 16 -0.847 -9.424 6.420 1.00 0.00 O ATOM 200 CB TYR A 16 -2.392 -10.593 3.768 1.00 0.00 C ATOM 201 CG TYR A 16 -3.742 -11.100 3.298 1.00 0.00 C ATOM 202 CD1 TYR A 16 -4.689 -10.238 2.755 1.00 0.00 C ATOM 203 CD2 TYR A 16 -4.067 -12.446 3.397 1.00 0.00 C ATOM 204 CE1 TYR A 16 -5.916 -10.702 2.324 1.00 0.00 C ATOM 205 CE2 TYR A 16 -5.292 -12.919 2.968 1.00 0.00 C ATOM 206 CZ TYR A 16 -6.213 -12.043 2.433 1.00 0.00 C ATOM 207 OH TYR A 16 -7.433 -12.510 2.003 1.00 0.00 O ATOM 0 H TYR A 16 -2.704 -8.265 2.863 1.00 0.00 H new ATOM 0 HA TYR A 16 -3.192 -9.509 5.430 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -1.773 -10.382 2.896 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -1.895 -11.385 4.328 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -4.460 -9.186 2.669 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -3.350 -13.136 3.817 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -6.639 -10.018 1.904 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -5.527 -13.970 3.051 1.00 0.00 H new ATOM 0 HH TYR A 16 -7.483 -13.478 2.149 1.00 0.00 H new ATOM 217 N THR A 17 -0.232 -8.430 4.490 1.00 0.00 N ATOM 218 CA THR A 17 1.116 -8.098 4.924 1.00 0.00 C ATOM 219 C THR A 17 1.117 -7.024 6.025 1.00 0.00 C ATOM 220 O THR A 17 0.801 -5.845 5.785 1.00 0.00 O ATOM 221 CB THR A 17 1.962 -7.623 3.728 1.00 0.00 C ATOM 222 OG1 THR A 17 1.810 -8.539 2.636 1.00 0.00 O ATOM 223 CG2 THR A 17 3.434 -7.532 4.104 1.00 0.00 C ATOM 0 H THR A 17 -0.445 -8.133 3.538 1.00 0.00 H new ATOM 0 HA THR A 17 1.555 -9.004 5.342 1.00 0.00 H new ATOM 0 HB THR A 17 1.614 -6.632 3.436 1.00 0.00 H new ATOM 0 HG1 THR A 17 0.889 -8.501 2.303 1.00 0.00 H new ATOM 0 HG21 THR A 17 4.010 -7.194 3.242 1.00 0.00 H new ATOM 0 HG22 THR A 17 3.557 -6.823 4.923 1.00 0.00 H new ATOM 0 HG23 THR A 17 3.791 -8.513 4.417 1.00 0.00 H new ATOM 231 N PRO A 18 1.485 -7.428 7.254 1.00 0.00 N ATOM 232 CA PRO A 18 1.534 -6.531 8.410 1.00 0.00 C ATOM 233 C PRO A 18 2.407 -5.307 8.164 1.00 0.00 C ATOM 234 O PRO A 18 3.497 -5.406 7.587 1.00 0.00 O ATOM 235 CB PRO A 18 2.134 -7.398 9.521 1.00 0.00 C ATOM 236 CG PRO A 18 1.836 -8.798 9.112 1.00 0.00 C ATOM 237 CD PRO A 18 1.885 -8.803 7.611 1.00 0.00 C ATOM 0 HA PRO A 18 0.548 -6.134 8.649 1.00 0.00 H new ATOM 0 HB2 PRO A 18 3.207 -7.233 9.616 1.00 0.00 H new ATOM 0 HB3 PRO A 18 1.689 -7.165 10.489 1.00 0.00 H new ATOM 0 HG2 PRO A 18 2.566 -9.492 9.530 1.00 0.00 H new ATOM 0 HG3 PRO A 18 0.856 -9.111 9.473 1.00 0.00 H new ATOM 0 HD2 PRO A 18 2.883 -9.040 7.242 1.00 0.00 H new ATOM 0 HD3 PRO A 18 1.205 -9.542 7.189 1.00 0.00 H new ATOM 245 N GLY A 19 1.918 -4.156 8.597 1.00 0.00 N ATOM 246 CA GLY A 19 2.654 -2.925 8.418 1.00 0.00 C ATOM 247 C GLY A 19 2.283 -2.203 7.140 1.00 0.00 C ATOM 248 O GLY A 19 2.556 -1.013 6.997 1.00 0.00 O ATOM 0 H GLY A 19 1.021 -4.053 9.071 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.468 -2.269 9.268 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.722 -3.143 8.411 1.00 0.00 H new ATOM 252 N CYS A 20 1.671 -2.912 6.199 1.00 0.00 N ATOM 253 CA CYS A 20 1.290 -2.288 4.943 1.00 0.00 C ATOM 254 C CYS A 20 -0.121 -1.715 5.006 1.00 0.00 C ATOM 255 O CYS A 20 -1.008 -2.269 5.656 1.00 0.00 O ATOM 256 CB CYS A 20 1.418 -3.281 3.795 1.00 0.00 C ATOM 257 SG CYS A 20 3.091 -3.980 3.620 1.00 0.00 S ATOM 0 H CYS A 20 1.433 -3.900 6.280 1.00 0.00 H new ATOM 0 HA CYS A 20 1.973 -1.457 4.764 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.708 -4.094 3.947 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.141 -2.786 2.864 1.00 0.00 H new ATOM 262 N SER A 21 -0.310 -0.603 4.313 1.00 0.00 N ATOM 263 CA SER A 21 -1.594 0.074 4.249 1.00 0.00 C ATOM 264 C SER A 21 -1.879 0.464 2.802 1.00 0.00 C ATOM 265 O SER A 21 -0.978 0.913 2.090 1.00 0.00 O ATOM 266 CB SER A 21 -1.582 1.313 5.150 1.00 0.00 C ATOM 267 OG SER A 21 -2.855 1.935 5.190 1.00 0.00 O ATOM 0 H SER A 21 0.426 -0.144 3.777 1.00 0.00 H new ATOM 0 HA SER A 21 -2.380 -0.594 4.602 1.00 0.00 H new ATOM 0 HB2 SER A 21 -1.282 1.028 6.159 1.00 0.00 H new ATOM 0 HB3 SER A 21 -0.840 2.023 4.785 1.00 0.00 H new ATOM 0 HG SER A 21 -2.817 2.721 5.774 1.00 0.00 H new ATOM 273 N CYS A 22 -3.110 0.258 2.354 1.00 0.00 N ATOM 274 CA CYS A 22 -3.483 0.565 0.978 1.00 0.00 C ATOM 275 C CYS A 22 -3.632 2.070 0.760 1.00 0.00 C ATOM 276 O CYS A 22 -4.740 2.592 0.675 1.00 0.00 O ATOM 277 CB CYS A 22 -4.778 -0.155 0.600 1.00 0.00 C ATOM 278 SG CYS A 22 -5.004 -0.352 -1.199 1.00 0.00 S ATOM 0 H CYS A 22 -3.868 -0.120 2.922 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.680 0.211 0.332 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -4.787 -1.139 1.069 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -5.624 0.400 1.006 1.00 0.00 H new ATOM 283 N SER A 23 -2.506 2.762 0.678 1.00 0.00 N ATOM 284 CA SER A 23 -2.499 4.202 0.475 1.00 0.00 C ATOM 285 C SER A 23 -2.779 4.547 -0.989 1.00 0.00 C ATOM 286 O SER A 23 -3.054 5.699 -1.328 1.00 0.00 O ATOM 287 CB SER A 23 -1.149 4.771 0.908 1.00 0.00 C ATOM 288 OG SER A 23 -0.783 4.277 2.187 1.00 0.00 O ATOM 0 H SER A 23 -1.578 2.345 0.750 1.00 0.00 H new ATOM 0 HA SER A 23 -3.288 4.647 1.081 1.00 0.00 H new ATOM 0 HB2 SER A 23 -0.385 4.504 0.178 1.00 0.00 H new ATOM 0 HB3 SER A 23 -1.199 5.860 0.934 1.00 0.00 H new ATOM 0 HG SER A 23 0.085 4.651 2.446 1.00 0.00 H new ATOM 294 N LYS A 24 -2.702 3.542 -1.856 1.00 0.00 N ATOM 295 CA LYS A 24 -2.942 3.735 -3.277 1.00 0.00 C ATOM 296 C LYS A 24 -3.705 2.553 -3.850 1.00 0.00 C ATOM 297 O LYS A 24 -3.126 1.697 -4.516 1.00 0.00 O ATOM 298 CB LYS A 24 -1.624 3.913 -4.038 1.00 0.00 C ATOM 299 CG LYS A 24 -0.793 5.098 -3.569 1.00 0.00 C ATOM 300 CD LYS A 24 0.282 5.467 -4.580 1.00 0.00 C ATOM 301 CE LYS A 24 -0.320 5.854 -5.924 1.00 0.00 C ATOM 302 NZ LYS A 24 -1.277 6.988 -5.797 1.00 0.00 N ATOM 0 H LYS A 24 -2.474 2.583 -1.595 1.00 0.00 H new ATOM 0 HA LYS A 24 -3.538 4.640 -3.395 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -1.032 3.004 -3.935 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -1.843 4.033 -5.099 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -1.444 5.956 -3.401 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -0.327 4.860 -2.613 1.00 0.00 H new ATOM 0 HD2 LYS A 24 0.875 6.296 -4.194 1.00 0.00 H new ATOM 0 HD3 LYS A 24 0.961 4.625 -4.714 1.00 0.00 H new ATOM 0 HE2 LYS A 24 0.478 6.128 -6.614 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -0.832 4.993 -6.354 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -1.522 7.343 -6.743 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -2.139 6.662 -5.315 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -0.839 7.752 -5.244 1.00 0.00 H new ATOM 316 N TYR A 25 -5.003 2.517 -3.572 1.00 0.00 N ATOM 317 CA TYR A 25 -5.877 1.445 -4.040 1.00 0.00 C ATOM 318 C TYR A 25 -5.693 1.159 -5.527 1.00 0.00 C ATOM 319 O TYR A 25 -5.536 2.076 -6.336 1.00 0.00 O ATOM 320 CB TYR A 25 -7.343 1.790 -3.767 1.00 0.00 C ATOM 321 CG TYR A 25 -7.781 1.513 -2.349 1.00 0.00 C ATOM 322 CD1 TYR A 25 -7.358 2.313 -1.296 1.00 0.00 C ATOM 323 CD2 TYR A 25 -8.623 0.446 -2.067 1.00 0.00 C ATOM 324 CE1 TYR A 25 -7.761 2.055 -0.001 1.00 0.00 C ATOM 325 CE2 TYR A 25 -9.029 0.184 -0.775 1.00 0.00 C ATOM 326 CZ TYR A 25 -8.596 0.989 0.255 1.00 0.00 C ATOM 327 OH TYR A 25 -9.000 0.730 1.542 1.00 0.00 O ATOM 0 H TYR A 25 -5.480 3.228 -3.017 1.00 0.00 H new ATOM 0 HA TYR A 25 -5.600 0.548 -3.487 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -7.505 2.845 -3.988 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -7.974 1.221 -4.450 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -6.704 3.150 -1.493 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -8.965 -0.188 -2.871 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -7.423 2.686 0.808 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -9.684 -0.650 -0.572 1.00 0.00 H new ATOM 0 HH TYR A 25 -9.760 0.111 1.528 1.00 0.00 H new ATOM 337 N PRO A 26 -5.700 -0.131 -5.900 1.00 0.00 N ATOM 338 CA PRO A 26 -5.883 -1.235 -4.966 1.00 0.00 C ATOM 339 C PRO A 26 -4.561 -1.842 -4.487 1.00 0.00 C ATOM 340 O PRO A 26 -4.507 -3.015 -4.103 1.00 0.00 O ATOM 341 CB PRO A 26 -6.648 -2.236 -5.825 1.00 0.00 C ATOM 342 CG PRO A 26 -6.142 -2.017 -7.221 1.00 0.00 C ATOM 343 CD PRO A 26 -5.543 -0.625 -7.273 1.00 0.00 C ATOM 0 HA PRO A 26 -6.385 -0.931 -4.048 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -6.466 -3.259 -5.495 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -7.723 -2.068 -5.764 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -5.394 -2.767 -7.480 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -6.953 -2.113 -7.943 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -4.495 -0.650 -7.573 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -6.064 0.010 -7.990 1.00 0.00 H new ATOM 351 N LEU A 27 -3.499 -1.048 -4.512 1.00 0.00 N ATOM 352 CA LEU A 27 -2.192 -1.519 -4.085 1.00 0.00 C ATOM 353 C LEU A 27 -1.853 -1.069 -2.678 1.00 0.00 C ATOM 354 O LEU A 27 -2.065 0.084 -2.296 1.00 0.00 O ATOM 355 CB LEU A 27 -1.111 -1.066 -5.060 1.00 0.00 C ATOM 356 CG LEU A 27 -1.089 -1.836 -6.373 1.00 0.00 C ATOM 357 CD1 LEU A 27 -0.231 -1.117 -7.402 1.00 0.00 C ATOM 358 CD2 LEU A 27 -0.578 -3.252 -6.148 1.00 0.00 C ATOM 0 H LEU A 27 -3.518 -0.077 -4.823 1.00 0.00 H new ATOM 0 HA LEU A 27 -2.232 -2.608 -4.079 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -1.253 -0.007 -5.276 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -0.139 -1.165 -4.578 1.00 0.00 H new ATOM 0 HG LEU A 27 -2.108 -1.892 -6.757 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -0.228 -1.683 -8.333 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -0.638 -0.122 -7.584 1.00 0.00 H new ATOM 0 HD13 LEU A 27 0.789 -1.029 -7.028 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -0.568 -3.790 -7.096 1.00 0.00 H new ATOM 0 HD22 LEU A 27 0.433 -3.214 -5.742 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -1.232 -3.768 -5.445 1.00 0.00 H new ATOM 370 N CYS A 28 -1.318 -1.997 -1.917 1.00 0.00 N ATOM 371 CA CYS A 28 -0.929 -1.738 -0.545 1.00 0.00 C ATOM 372 C CYS A 28 0.515 -1.245 -0.482 1.00 0.00 C ATOM 373 O CYS A 28 1.365 -1.675 -1.264 1.00 0.00 O ATOM 374 CB CYS A 28 -1.100 -2.997 0.292 1.00 0.00 C ATOM 375 SG CYS A 28 -1.273 -2.675 2.068 1.00 0.00 S ATOM 0 H CYS A 28 -1.140 -2.952 -2.229 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.574 -0.958 -0.140 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.979 -3.538 -0.057 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.241 -3.648 0.132 1.00 0.00 H new ATOM 380 N ALA A 29 0.781 -0.330 0.436 1.00 0.00 N ATOM 381 CA ALA A 29 2.109 0.245 0.587 1.00 0.00 C ATOM 382 C ALA A 29 2.721 -0.079 1.946 1.00 0.00 C ATOM 383 O ALA A 29 2.057 0.013 2.977 1.00 0.00 O ATOM 384 CB ALA A 29 2.036 1.750 0.405 1.00 0.00 C ATOM 0 H ALA A 29 0.090 0.033 1.092 1.00 0.00 H new ATOM 0 HA ALA A 29 2.750 -0.195 -0.177 1.00 0.00 H new ATOM 0 HB1 ALA A 29 3.032 2.179 0.518 1.00 0.00 H new ATOM 0 HB2 ALA A 29 1.654 1.978 -0.590 1.00 0.00 H new ATOM 0 HB3 ALA A 29 1.370 2.175 1.156 1.00 0.00 H new ATOM 390 N LYS A 30 4.006 -0.412 1.937 1.00 0.00 N ATOM 391 CA LYS A 30 4.737 -0.703 3.161 1.00 0.00 C ATOM 392 C LYS A 30 5.266 0.601 3.728 1.00 0.00 C ATOM 393 O LYS A 30 6.271 1.126 3.245 1.00 0.00 O ATOM 394 CB LYS A 30 5.903 -1.662 2.884 1.00 0.00 C ATOM 395 CG LYS A 30 6.809 -1.908 4.085 1.00 0.00 C ATOM 396 CD LYS A 30 6.165 -2.822 5.117 1.00 0.00 C ATOM 397 CE LYS A 30 6.145 -4.268 4.647 1.00 0.00 C ATOM 398 NZ LYS A 30 5.494 -5.168 5.638 1.00 0.00 N ATOM 0 H LYS A 30 4.566 -0.487 1.088 1.00 0.00 H new ATOM 0 HA LYS A 30 4.068 -1.183 3.876 1.00 0.00 H new ATOM 0 HB2 LYS A 30 5.501 -2.617 2.545 1.00 0.00 H new ATOM 0 HB3 LYS A 30 6.503 -1.261 2.067 1.00 0.00 H new ATOM 0 HG2 LYS A 30 7.746 -2.350 3.746 1.00 0.00 H new ATOM 0 HG3 LYS A 30 7.057 -0.955 4.552 1.00 0.00 H new ATOM 0 HD2 LYS A 30 6.711 -2.752 6.058 1.00 0.00 H new ATOM 0 HD3 LYS A 30 5.146 -2.489 5.314 1.00 0.00 H new ATOM 0 HE2 LYS A 30 5.616 -4.333 3.696 1.00 0.00 H new ATOM 0 HE3 LYS A 30 7.166 -4.605 4.467 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 5.547 -6.151 5.302 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 5.982 -5.088 6.553 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 4.497 -4.895 5.753 1.00 0.00 H new ATOM 412 N ASN A 31 4.571 1.127 4.728 1.00 0.00 N ATOM 413 CA ASN A 31 4.951 2.389 5.357 1.00 0.00 C ATOM 414 C ASN A 31 5.070 3.490 4.307 1.00 0.00 C ATOM 415 O ASN A 31 5.953 4.344 4.375 1.00 0.00 O ATOM 416 CB ASN A 31 6.273 2.245 6.129 1.00 0.00 C ATOM 417 CG ASN A 31 6.186 1.255 7.278 1.00 0.00 C ATOM 418 OD1 ASN A 31 5.927 0.068 7.080 1.00 0.00 O ATOM 419 ND2 ASN A 31 6.407 1.737 8.492 1.00 0.00 N ATOM 0 H ASN A 31 3.735 0.697 5.124 1.00 0.00 H new ATOM 0 HA ASN A 31 4.170 2.661 6.067 1.00 0.00 H new ATOM 0 HB2 ASN A 31 7.056 1.926 5.441 1.00 0.00 H new ATOM 0 HB3 ASN A 31 6.568 3.220 6.518 1.00 0.00 H new ATOM 0 HD21 ASN A 31 6.365 1.118 9.302 1.00 0.00 H new ATOM 0 HD22 ASN A 31 6.619 2.727 8.617 1.00 0.00 H new