USER MOD reduce.3.24.130724 H: found=0, std=0, add=203, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 203 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 30 PRO C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 30 PRO C :(NH2R) USER MOD Single : A 1 CYS N :NH3+ 152:sc= 0.561 (180deg=0.228) USER MOD Single : A 4 SER OG : rot 180:sc= 0.00367 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.479 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=-0.5) USER MOD Single : A 26 TYR OH : rot -64:sc= 1.03 USER MOD Single : A 27 ASN : amide:sc= -0.0811 X(o=-0.081,f=-0.18) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.882 3.086 -3.318 1.00 0.00 N ATOM 2 CA CYS A 1 4.322 1.705 -3.382 1.00 0.00 C ATOM 3 C CYS A 1 3.548 0.956 -4.458 1.00 0.00 C ATOM 4 O CYS A 1 2.425 1.332 -4.796 1.00 0.00 O ATOM 5 CB CYS A 1 4.150 1.043 -2.021 1.00 0.00 C ATOM 6 SG CYS A 1 4.837 2.034 -0.648 1.00 0.00 S ATOM 0 H3 CYS A 1 4.023 3.451 -2.354 1.00 0.00 H new ATOM 0 HA CYS A 1 5.379 1.676 -3.646 1.00 0.00 H new ATOM 0 HB2 CYS A 1 3.089 0.869 -1.840 1.00 0.00 H new ATOM 0 HB3 CYS A 1 4.635 0.067 -2.035 1.00 0.00 H new ATOM 11 N ALA A 2 4.151 -0.088 -5.012 1.00 0.00 N ATOM 12 CA ALA A 2 3.512 -0.856 -6.070 1.00 0.00 C ATOM 13 C ALA A 2 2.574 -1.921 -5.518 1.00 0.00 C ATOM 14 O ALA A 2 2.579 -3.060 -5.981 1.00 0.00 O ATOM 15 CB ALA A 2 4.565 -1.485 -6.970 1.00 0.00 C ATOM 0 H ALA A 2 5.078 -0.421 -4.747 1.00 0.00 H new ATOM 0 HA ALA A 2 2.905 -0.167 -6.657 1.00 0.00 H new ATOM 0 HB1 ALA A 2 4.075 -2.057 -7.758 1.00 0.00 H new ATOM 0 HB2 ALA A 2 5.177 -0.701 -7.417 1.00 0.00 H new ATOM 0 HB3 ALA A 2 5.199 -2.148 -6.381 1.00 0.00 H new ATOM 21 N GLU A 3 1.763 -1.544 -4.539 1.00 0.00 N ATOM 22 CA GLU A 3 0.818 -2.468 -3.933 1.00 0.00 C ATOM 23 C GLU A 3 -0.417 -1.743 -3.425 1.00 0.00 C ATOM 24 O GLU A 3 -0.326 -0.662 -2.837 1.00 0.00 O ATOM 25 CB GLU A 3 1.450 -3.224 -2.759 1.00 0.00 C ATOM 26 CG GLU A 3 2.459 -4.282 -3.161 1.00 0.00 C ATOM 27 CD GLU A 3 2.921 -5.110 -1.982 1.00 0.00 C ATOM 28 OE1 GLU A 3 2.083 -5.749 -1.324 1.00 0.00 O ATOM 29 OE2 GLU A 3 4.129 -5.104 -1.696 1.00 0.00 O ATOM 0 H GLU A 3 1.742 -0.602 -4.148 1.00 0.00 H new ATOM 0 HA GLU A 3 0.533 -3.175 -4.713 1.00 0.00 H new ATOM 0 HB2 GLU A 3 1.939 -2.505 -2.102 1.00 0.00 H new ATOM 0 HB3 GLU A 3 0.657 -3.698 -2.180 1.00 0.00 H new ATOM 0 HG2 GLU A 3 2.016 -4.937 -3.911 1.00 0.00 H new ATOM 0 HG3 GLU A 3 3.320 -3.802 -3.625 1.00 0.00 H new ATOM 36 N SER A 4 -1.561 -2.370 -3.617 1.00 0.00 N ATOM 37 CA SER A 4 -2.815 -1.837 -3.139 1.00 0.00 C ATOM 38 C SER A 4 -3.315 -2.746 -2.031 1.00 0.00 C ATOM 39 O SER A 4 -3.473 -3.950 -2.227 1.00 0.00 O ATOM 40 CB SER A 4 -3.827 -1.729 -4.275 1.00 0.00 C ATOM 41 OG SER A 4 -3.599 -2.726 -5.259 1.00 0.00 O ATOM 0 H SER A 4 -1.644 -3.260 -4.108 1.00 0.00 H new ATOM 0 HA SER A 4 -2.675 -0.828 -2.750 1.00 0.00 H new ATOM 0 HB2 SER A 4 -4.837 -1.830 -3.877 1.00 0.00 H new ATOM 0 HB3 SER A 4 -3.762 -0.741 -4.732 1.00 0.00 H new ATOM 0 HG SER A 4 -4.262 -2.636 -5.975 1.00 0.00 H new ATOM 47 N CYS A 5 -3.523 -2.179 -0.861 1.00 0.00 N ATOM 48 CA CYS A 5 -3.956 -2.961 0.286 1.00 0.00 C ATOM 49 C CYS A 5 -5.463 -3.168 0.310 1.00 0.00 C ATOM 50 O CYS A 5 -5.990 -3.769 1.244 1.00 0.00 O ATOM 51 CB CYS A 5 -3.464 -2.312 1.580 1.00 0.00 C ATOM 52 SG CYS A 5 -3.713 -0.510 1.661 1.00 0.00 S ATOM 0 H CYS A 5 -3.401 -1.183 -0.676 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.511 -3.952 0.198 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.977 -2.776 2.422 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.402 -2.525 1.698 1.00 0.00 H new ATOM 57 N VAL A 6 -6.133 -2.672 -0.732 1.00 0.00 N ATOM 58 CA VAL A 6 -7.592 -2.771 -0.883 1.00 0.00 C ATOM 59 C VAL A 6 -8.152 -4.114 -0.407 1.00 0.00 C ATOM 60 O VAL A 6 -9.190 -4.161 0.251 1.00 0.00 O ATOM 61 CB VAL A 6 -8.020 -2.574 -2.357 1.00 0.00 C ATOM 62 CG1 VAL A 6 -9.521 -2.344 -2.457 1.00 0.00 C ATOM 63 CG2 VAL A 6 -7.258 -1.429 -3.006 1.00 0.00 C ATOM 0 H VAL A 6 -5.677 -2.185 -1.504 1.00 0.00 H new ATOM 0 HA VAL A 6 -7.999 -1.977 -0.256 1.00 0.00 H new ATOM 0 HB VAL A 6 -7.774 -3.488 -2.898 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -9.799 -2.208 -3.502 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -10.049 -3.206 -2.050 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -9.791 -1.453 -1.891 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.582 -1.317 -4.041 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -7.456 -0.506 -2.462 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.189 -1.643 -2.981 1.00 0.00 H new ATOM 73 N TYR A 7 -7.476 -5.201 -0.757 1.00 0.00 N ATOM 74 CA TYR A 7 -7.933 -6.532 -0.374 1.00 0.00 C ATOM 75 C TYR A 7 -6.968 -7.232 0.580 1.00 0.00 C ATOM 76 O TYR A 7 -7.329 -8.238 1.186 1.00 0.00 O ATOM 77 CB TYR A 7 -8.123 -7.410 -1.613 1.00 0.00 C ATOM 78 CG TYR A 7 -9.378 -7.114 -2.409 1.00 0.00 C ATOM 79 CD1 TYR A 7 -9.551 -5.896 -3.055 1.00 0.00 C ATOM 80 CD2 TYR A 7 -10.390 -8.059 -2.512 1.00 0.00 C ATOM 81 CE1 TYR A 7 -10.696 -5.629 -3.778 1.00 0.00 C ATOM 82 CE2 TYR A 7 -11.539 -7.799 -3.235 1.00 0.00 C ATOM 83 CZ TYR A 7 -11.687 -6.582 -3.866 1.00 0.00 C ATOM 84 OH TYR A 7 -12.829 -6.320 -4.587 1.00 0.00 O ATOM 0 H TYR A 7 -6.614 -5.189 -1.302 1.00 0.00 H new ATOM 0 HA TYR A 7 -8.882 -6.394 0.143 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -7.258 -7.288 -2.265 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -8.143 -8.455 -1.302 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -8.777 -5.146 -2.990 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -10.278 -9.013 -2.019 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -10.815 -4.676 -4.273 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -12.317 -8.545 -3.305 1.00 0.00 H new ATOM 0 HH TYR A 7 -13.425 -7.097 -4.549 1.00 0.00 H new ATOM 94 N ILE A 8 -5.747 -6.716 0.701 1.00 0.00 N ATOM 95 CA ILE A 8 -4.730 -7.326 1.569 1.00 0.00 C ATOM 96 C ILE A 8 -3.627 -6.335 1.911 1.00 0.00 C ATOM 97 O ILE A 8 -3.236 -5.527 1.078 1.00 0.00 O ATOM 98 CB ILE A 8 -4.055 -8.565 0.918 1.00 0.00 C ATOM 99 CG1 ILE A 8 -3.832 -8.335 -0.582 1.00 0.00 C ATOM 100 CG2 ILE A 8 -4.857 -9.836 1.166 1.00 0.00 C ATOM 101 CD1 ILE A 8 -3.085 -9.459 -1.268 1.00 0.00 C ATOM 0 H ILE A 8 -5.433 -5.878 0.211 1.00 0.00 H new ATOM 0 HA ILE A 8 -5.265 -7.634 2.467 1.00 0.00 H new ATOM 0 HB ILE A 8 -3.082 -8.700 1.391 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -4.799 -8.204 -1.068 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.278 -7.406 -0.719 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -4.354 -10.681 0.696 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -4.937 -10.012 2.239 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -5.855 -9.725 0.741 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -2.966 -9.224 -2.326 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -2.103 -9.576 -0.809 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -3.648 -10.387 -1.163 1.00 0.00 H new ATOM 113 N PRO A 9 -3.102 -6.399 3.144 1.00 0.00 N ATOM 114 CA PRO A 9 -2.025 -5.513 3.600 1.00 0.00 C ATOM 115 C PRO A 9 -0.754 -5.651 2.761 1.00 0.00 C ATOM 116 O PRO A 9 -0.484 -6.715 2.199 1.00 0.00 O ATOM 117 CB PRO A 9 -1.760 -5.966 5.041 1.00 0.00 C ATOM 118 CG PRO A 9 -2.986 -6.713 5.444 1.00 0.00 C ATOM 119 CD PRO A 9 -3.508 -7.350 4.190 1.00 0.00 C ATOM 0 HA PRO A 9 -2.311 -4.465 3.515 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -0.875 -6.600 5.099 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -1.584 -5.113 5.697 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.755 -7.466 6.198 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -3.727 -6.042 5.879 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -3.075 -8.337 4.028 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -4.590 -7.478 4.222 1.00 0.00 H new ATOM 127 N CYS A 10 0.008 -4.563 2.687 1.00 0.00 N ATOM 128 CA CYS A 10 1.258 -4.514 1.929 1.00 0.00 C ATOM 129 C CYS A 10 2.164 -5.685 2.303 1.00 0.00 C ATOM 130 O CYS A 10 2.371 -5.958 3.486 1.00 0.00 O ATOM 131 CB CYS A 10 1.965 -3.191 2.227 1.00 0.00 C ATOM 132 SG CYS A 10 0.837 -1.758 2.250 1.00 0.00 S ATOM 0 H CYS A 10 -0.224 -3.686 3.153 1.00 0.00 H new ATOM 0 HA CYS A 10 1.035 -4.586 0.865 1.00 0.00 H new ATOM 0 HB2 CYS A 10 2.467 -3.265 3.192 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.738 -3.024 1.477 1.00 0.00 H new ATOM 137 N THR A 11 2.681 -6.390 1.304 1.00 0.00 N ATOM 138 CA THR A 11 3.534 -7.538 1.562 1.00 0.00 C ATOM 139 C THR A 11 4.999 -7.269 1.200 1.00 0.00 C ATOM 140 O THR A 11 5.854 -7.170 2.082 1.00 0.00 O ATOM 141 CB THR A 11 3.029 -8.774 0.793 1.00 0.00 C ATOM 142 OG1 THR A 11 1.637 -8.979 1.065 1.00 0.00 O ATOM 143 CG2 THR A 11 3.811 -10.021 1.188 1.00 0.00 C ATOM 0 H THR A 11 2.525 -6.188 0.317 1.00 0.00 H new ATOM 0 HA THR A 11 3.486 -7.730 2.634 1.00 0.00 H new ATOM 0 HB THR A 11 3.176 -8.595 -0.272 1.00 0.00 H new ATOM 0 HG1 THR A 11 1.320 -9.765 0.573 1.00 0.00 H new ATOM 0 HG21 THR A 11 3.434 -10.879 0.631 1.00 0.00 H new ATOM 0 HG22 THR A 11 4.867 -9.876 0.960 1.00 0.00 H new ATOM 0 HG23 THR A 11 3.692 -10.202 2.256 1.00 0.00 H new ATOM 151 N VAL A 12 5.292 -7.139 -0.089 1.00 0.00 N ATOM 152 CA VAL A 12 6.660 -6.885 -0.535 1.00 0.00 C ATOM 153 C VAL A 12 7.137 -5.552 0.006 1.00 0.00 C ATOM 154 O VAL A 12 8.178 -5.444 0.661 1.00 0.00 O ATOM 155 CB VAL A 12 6.765 -6.845 -2.075 1.00 0.00 C ATOM 156 CG1 VAL A 12 8.217 -6.931 -2.520 1.00 0.00 C ATOM 157 CG2 VAL A 12 5.932 -7.946 -2.713 1.00 0.00 C ATOM 0 H VAL A 12 4.606 -7.205 -0.841 1.00 0.00 H new ATOM 0 HA VAL A 12 7.278 -7.701 -0.161 1.00 0.00 H new ATOM 0 HB VAL A 12 6.364 -5.890 -2.413 1.00 0.00 H new ATOM 0 HG11 VAL A 12 8.266 -6.901 -3.608 1.00 0.00 H new ATOM 0 HG12 VAL A 12 8.774 -6.090 -2.108 1.00 0.00 H new ATOM 0 HG13 VAL A 12 8.652 -7.864 -2.163 1.00 0.00 H new ATOM 0 HG21 VAL A 12 6.026 -7.892 -3.798 1.00 0.00 H new ATOM 0 HG22 VAL A 12 6.285 -8.917 -2.366 1.00 0.00 H new ATOM 0 HG23 VAL A 12 4.886 -7.820 -2.433 1.00 0.00 H new ATOM 167 N THR A 13 6.338 -4.547 -0.270 1.00 0.00 N ATOM 168 CA THR A 13 6.594 -3.193 0.150 1.00 0.00 C ATOM 169 C THR A 13 6.562 -3.053 1.671 1.00 0.00 C ATOM 170 O THR A 13 6.934 -2.013 2.211 1.00 0.00 O ATOM 171 CB THR A 13 5.575 -2.244 -0.496 1.00 0.00 C ATOM 172 OG1 THR A 13 4.245 -2.735 -0.287 1.00 0.00 O ATOM 173 CG2 THR A 13 5.840 -2.106 -1.988 1.00 0.00 C ATOM 0 H THR A 13 5.475 -4.653 -0.804 1.00 0.00 H new ATOM 0 HA THR A 13 7.598 -2.925 -0.180 1.00 0.00 H new ATOM 0 HB THR A 13 5.676 -1.264 -0.030 1.00 0.00 H new ATOM 0 HG1 THR A 13 3.601 -2.123 -0.701 1.00 0.00 H new ATOM 0 HG21 THR A 13 5.107 -1.429 -2.427 1.00 0.00 H new ATOM 0 HG22 THR A 13 6.842 -1.706 -2.144 1.00 0.00 H new ATOM 0 HG23 THR A 13 5.761 -3.084 -2.463 1.00 0.00 H new ATOM 181 N ALA A 14 6.148 -4.109 2.366 1.00 0.00 N ATOM 182 CA ALA A 14 6.113 -4.081 3.819 1.00 0.00 C ATOM 183 C ALA A 14 7.534 -4.056 4.354 1.00 0.00 C ATOM 184 O ALA A 14 7.805 -3.471 5.401 1.00 0.00 O ATOM 185 CB ALA A 14 5.351 -5.271 4.379 1.00 0.00 C ATOM 0 H ALA A 14 5.835 -4.986 1.948 1.00 0.00 H new ATOM 0 HA ALA A 14 5.588 -3.181 4.138 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.344 -5.219 5.468 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.326 -5.254 4.008 1.00 0.00 H new ATOM 0 HB3 ALA A 14 5.836 -6.195 4.063 1.00 0.00 H new ATOM 191 N LEU A 15 8.448 -4.663 3.598 1.00 0.00 N ATOM 192 CA LEU A 15 9.854 -4.686 3.975 1.00 0.00 C ATOM 193 C LEU A 15 10.435 -3.298 3.790 1.00 0.00 C ATOM 194 O LEU A 15 11.432 -2.924 4.403 1.00 0.00 O ATOM 195 CB LEU A 15 10.622 -5.703 3.126 1.00 0.00 C ATOM 196 CG LEU A 15 10.109 -7.143 3.214 1.00 0.00 C ATOM 197 CD1 LEU A 15 10.891 -8.044 2.271 1.00 0.00 C ATOM 198 CD2 LEU A 15 10.202 -7.659 4.643 1.00 0.00 C ATOM 0 H LEU A 15 8.237 -5.143 2.723 1.00 0.00 H new ATOM 0 HA LEU A 15 9.944 -4.984 5.019 1.00 0.00 H new ATOM 0 HB2 LEU A 15 10.586 -5.384 2.084 1.00 0.00 H new ATOM 0 HB3 LEU A 15 11.669 -5.688 3.428 1.00 0.00 H new ATOM 0 HG LEU A 15 9.061 -7.153 2.913 1.00 0.00 H new ATOM 0 HD11 LEU A 15 10.514 -9.064 2.346 1.00 0.00 H new ATOM 0 HD12 LEU A 15 10.774 -7.688 1.247 1.00 0.00 H new ATOM 0 HD13 LEU A 15 11.946 -8.027 2.543 1.00 0.00 H new ATOM 0 HD21 LEU A 15 9.833 -8.684 4.685 1.00 0.00 H new ATOM 0 HD22 LEU A 15 11.241 -7.634 4.972 1.00 0.00 H new ATOM 0 HD23 LEU A 15 9.599 -7.029 5.297 1.00 0.00 H new ATOM 210 N LEU A 16 9.774 -2.545 2.927 1.00 0.00 N ATOM 211 CA LEU A 16 10.164 -1.182 2.614 1.00 0.00 C ATOM 212 C LEU A 16 9.538 -0.217 3.616 1.00 0.00 C ATOM 213 O LEU A 16 9.902 0.956 3.678 1.00 0.00 O ATOM 214 CB LEU A 16 9.724 -0.813 1.190 1.00 0.00 C ATOM 215 CG LEU A 16 10.469 -1.513 0.040 1.00 0.00 C ATOM 216 CD1 LEU A 16 11.950 -1.172 0.072 1.00 0.00 C ATOM 217 CD2 LEU A 16 10.271 -3.022 0.068 1.00 0.00 C ATOM 0 H LEU A 16 8.948 -2.864 2.422 1.00 0.00 H new ATOM 0 HA LEU A 16 11.250 -1.108 2.676 1.00 0.00 H new ATOM 0 HB2 LEU A 16 8.661 -1.034 1.093 1.00 0.00 H new ATOM 0 HB3 LEU A 16 9.838 0.264 1.065 1.00 0.00 H new ATOM 0 HG LEU A 16 10.042 -1.143 -0.892 1.00 0.00 H new ATOM 0 HD11 LEU A 16 12.458 -1.677 -0.750 1.00 0.00 H new ATOM 0 HD12 LEU A 16 12.078 -0.094 -0.031 1.00 0.00 H new ATOM 0 HD13 LEU A 16 12.378 -1.499 1.019 1.00 0.00 H new ATOM 0 HD21 LEU A 16 10.814 -3.476 -0.761 1.00 0.00 H new ATOM 0 HD22 LEU A 16 10.647 -3.421 1.010 1.00 0.00 H new ATOM 0 HD23 LEU A 16 9.209 -3.251 -0.025 1.00 0.00 H new ATOM 229 N GLY A 17 8.588 -0.728 4.392 1.00 0.00 N ATOM 230 CA GLY A 17 7.907 0.083 5.382 1.00 0.00 C ATOM 231 C GLY A 17 6.675 0.768 4.820 1.00 0.00 C ATOM 232 O GLY A 17 6.213 1.772 5.361 1.00 0.00 O ATOM 0 H GLY A 17 8.276 -1.698 4.351 1.00 0.00 H new ATOM 0 HA2 GLY A 17 7.618 -0.544 6.225 1.00 0.00 H new ATOM 0 HA3 GLY A 17 8.595 0.836 5.766 1.00 0.00 H new ATOM 236 N CYS A 18 6.133 0.219 3.741 1.00 0.00 N ATOM 237 CA CYS A 18 4.941 0.781 3.120 1.00 0.00 C ATOM 238 C CYS A 18 3.718 0.560 3.994 1.00 0.00 C ATOM 239 O CYS A 18 3.398 -0.572 4.362 1.00 0.00 O ATOM 240 CB CYS A 18 4.710 0.173 1.738 1.00 0.00 C ATOM 241 SG CYS A 18 5.902 0.721 0.474 1.00 0.00 S ATOM 0 H CYS A 18 6.499 -0.613 3.278 1.00 0.00 H new ATOM 0 HA CYS A 18 5.100 1.854 3.008 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.756 -0.913 1.819 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.703 0.425 1.406 1.00 0.00 H new ATOM 246 N SER A 19 3.040 1.645 4.323 1.00 0.00 N ATOM 247 CA SER A 19 1.854 1.574 5.152 1.00 0.00 C ATOM 248 C SER A 19 0.596 1.712 4.302 1.00 0.00 C ATOM 249 O SER A 19 0.596 2.402 3.283 1.00 0.00 O ATOM 250 CB SER A 19 1.903 2.665 6.221 1.00 0.00 C ATOM 251 OG SER A 19 3.087 2.560 6.993 1.00 0.00 O ATOM 0 H SER A 19 3.293 2.588 4.027 1.00 0.00 H new ATOM 0 HA SER A 19 1.825 0.601 5.643 1.00 0.00 H new ATOM 0 HB2 SER A 19 1.858 3.646 5.748 1.00 0.00 H new ATOM 0 HB3 SER A 19 1.031 2.583 6.871 1.00 0.00 H new ATOM 0 HG SER A 19 3.100 3.268 7.670 1.00 0.00 H new ATOM 257 N CYS A 20 -0.467 1.042 4.722 1.00 0.00 N ATOM 258 CA CYS A 20 -1.730 1.086 4.002 1.00 0.00 C ATOM 259 C CYS A 20 -2.429 2.423 4.227 1.00 0.00 C ATOM 260 O CYS A 20 -2.699 2.810 5.364 1.00 0.00 O ATOM 261 CB CYS A 20 -2.632 -0.064 4.460 1.00 0.00 C ATOM 262 SG CYS A 20 -4.232 -0.163 3.591 1.00 0.00 S ATOM 0 H CYS A 20 -0.479 0.460 5.560 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.528 0.978 2.936 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.099 -1.004 4.321 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.819 0.041 5.529 1.00 0.00 H new ATOM 267 N SER A 21 -2.714 3.127 3.144 1.00 0.00 N ATOM 268 CA SER A 21 -3.380 4.418 3.215 1.00 0.00 C ATOM 269 C SER A 21 -4.323 4.568 2.027 1.00 0.00 C ATOM 270 O SER A 21 -3.900 4.483 0.877 1.00 0.00 O ATOM 271 CB SER A 21 -2.345 5.546 3.223 1.00 0.00 C ATOM 272 OG SER A 21 -1.428 5.385 4.294 1.00 0.00 O ATOM 0 H SER A 21 -2.492 2.823 2.196 1.00 0.00 H new ATOM 0 HA SER A 21 -3.958 4.477 4.138 1.00 0.00 H new ATOM 0 HB2 SER A 21 -1.806 5.557 2.276 1.00 0.00 H new ATOM 0 HB3 SER A 21 -2.850 6.508 3.313 1.00 0.00 H new ATOM 0 HG SER A 21 -0.775 6.116 4.278 1.00 0.00 H new ATOM 278 N ASN A 22 -5.609 4.765 2.314 1.00 0.00 N ATOM 279 CA ASN A 22 -6.628 4.905 1.268 1.00 0.00 C ATOM 280 C ASN A 22 -6.648 3.675 0.363 1.00 0.00 C ATOM 281 O ASN A 22 -6.917 3.775 -0.833 1.00 0.00 O ATOM 282 CB ASN A 22 -6.392 6.171 0.436 1.00 0.00 C ATOM 283 CG ASN A 22 -6.879 7.427 1.133 1.00 0.00 C ATOM 284 OD1 ASN A 22 -6.602 7.647 2.308 1.00 0.00 O ATOM 285 ND2 ASN A 22 -7.601 8.268 0.406 1.00 0.00 N ATOM 0 H ASN A 22 -5.973 4.832 3.264 1.00 0.00 H new ATOM 0 HA ASN A 22 -7.598 4.992 1.758 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -5.327 6.268 0.223 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -6.901 6.071 -0.523 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -7.947 9.133 0.821 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -7.810 8.050 -0.568 1.00 0.00 H new ATOM 292 N ARG A 23 -6.360 2.518 0.965 1.00 0.00 N ATOM 293 CA ARG A 23 -6.326 1.227 0.268 1.00 0.00 C ATOM 294 C ARG A 23 -5.115 1.118 -0.665 1.00 0.00 C ATOM 295 O ARG A 23 -5.037 0.209 -1.491 1.00 0.00 O ATOM 296 CB ARG A 23 -7.621 0.966 -0.518 1.00 0.00 C ATOM 297 CG ARG A 23 -8.795 0.498 0.333 1.00 0.00 C ATOM 298 CD ARG A 23 -9.387 1.622 1.169 1.00 0.00 C ATOM 299 NE ARG A 23 -9.830 2.747 0.342 1.00 0.00 N ATOM 300 CZ ARG A 23 -10.498 3.801 0.809 1.00 0.00 C ATOM 301 NH1 ARG A 23 -10.831 3.865 2.095 1.00 0.00 N ATOM 302 NH2 ARG A 23 -10.838 4.790 -0.013 1.00 0.00 N ATOM 0 H ARG A 23 -6.142 2.449 1.959 1.00 0.00 H new ATOM 0 HA ARG A 23 -6.236 0.463 1.040 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -7.907 1.881 -1.036 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -7.421 0.216 -1.283 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -9.568 0.084 -0.315 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -8.466 -0.306 0.991 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -10.231 1.240 1.744 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -8.644 1.970 1.886 1.00 0.00 H new ATOM 0 HE ARG A 23 -9.613 2.722 -0.654 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -10.575 3.106 2.726 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -11.342 4.673 2.450 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -10.587 4.741 -1.001 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -11.349 5.597 0.344 1.00 0.00 H new ATOM 316 N VAL A 24 -4.162 2.023 -0.507 1.00 0.00 N ATOM 317 CA VAL A 24 -2.949 2.012 -1.314 1.00 0.00 C ATOM 318 C VAL A 24 -1.730 2.095 -0.401 1.00 0.00 C ATOM 319 O VAL A 24 -1.730 2.844 0.573 1.00 0.00 O ATOM 320 CB VAL A 24 -2.917 3.193 -2.316 1.00 0.00 C ATOM 321 CG1 VAL A 24 -1.675 3.130 -3.194 1.00 0.00 C ATOM 322 CG2 VAL A 24 -4.174 3.211 -3.174 1.00 0.00 C ATOM 0 H VAL A 24 -4.205 2.779 0.176 1.00 0.00 H new ATOM 0 HA VAL A 24 -2.935 1.083 -1.884 1.00 0.00 H new ATOM 0 HB VAL A 24 -2.881 4.117 -1.740 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -1.677 3.970 -3.888 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -0.784 3.179 -2.568 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -1.673 2.196 -3.755 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -4.128 4.049 -3.869 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -4.246 2.279 -3.734 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -5.050 3.318 -2.534 1.00 0.00 H new ATOM 332 N CYS A 25 -0.699 1.324 -0.699 1.00 0.00 N ATOM 333 CA CYS A 25 0.502 1.342 0.117 1.00 0.00 C ATOM 334 C CYS A 25 1.325 2.591 -0.186 1.00 0.00 C ATOM 335 O CYS A 25 1.620 2.888 -1.347 1.00 0.00 O ATOM 336 CB CYS A 25 1.318 0.073 -0.117 1.00 0.00 C ATOM 337 SG CYS A 25 0.409 -1.451 0.291 1.00 0.00 S ATOM 0 H CYS A 25 -0.669 0.683 -1.492 1.00 0.00 H new ATOM 0 HA CYS A 25 0.218 1.371 1.169 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.627 0.035 -1.162 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.227 0.118 0.483 1.00 0.00 H new ATOM 342 N TYR A 26 1.667 3.331 0.856 1.00 0.00 N ATOM 343 CA TYR A 26 2.424 4.563 0.704 1.00 0.00 C ATOM 344 C TYR A 26 3.485 4.682 1.788 1.00 0.00 C ATOM 345 O TYR A 26 3.268 4.280 2.932 1.00 0.00 O ATOM 346 CB TYR A 26 1.472 5.760 0.766 1.00 0.00 C ATOM 347 CG TYR A 26 2.115 7.092 0.447 1.00 0.00 C ATOM 348 CD1 TYR A 26 2.641 7.346 -0.812 1.00 0.00 C ATOM 349 CD2 TYR A 26 2.183 8.097 1.402 1.00 0.00 C ATOM 350 CE1 TYR A 26 3.220 8.564 -1.110 1.00 0.00 C ATOM 351 CE2 TYR A 26 2.760 9.319 1.112 1.00 0.00 C ATOM 352 CZ TYR A 26 3.277 9.546 -0.146 1.00 0.00 C ATOM 353 OH TYR A 26 3.853 10.760 -0.439 1.00 0.00 O ATOM 0 H TYR A 26 1.431 3.099 1.821 1.00 0.00 H new ATOM 0 HA TYR A 26 2.926 4.548 -0.263 1.00 0.00 H new ATOM 0 HB2 TYR A 26 0.651 5.591 0.069 1.00 0.00 H new ATOM 0 HB3 TYR A 26 1.037 5.811 1.764 1.00 0.00 H new ATOM 0 HD1 TYR A 26 2.597 6.579 -1.571 1.00 0.00 H new ATOM 0 HD2 TYR A 26 1.778 7.921 2.388 1.00 0.00 H new ATOM 0 HE1 TYR A 26 3.626 8.745 -2.094 1.00 0.00 H new ATOM 0 HE2 TYR A 26 2.806 10.091 1.866 1.00 0.00 H new ATOM 0 HH TYR A 26 4.806 10.633 -0.628 1.00 0.00 H new ATOM 363 N ASN A 27 4.629 5.236 1.414 1.00 0.00 N ATOM 364 CA ASN A 27 5.743 5.427 2.343 1.00 0.00 C ATOM 365 C ASN A 27 6.676 6.483 1.782 1.00 0.00 C ATOM 366 O ASN A 27 7.766 6.185 1.293 1.00 0.00 O ATOM 367 CB ASN A 27 6.488 4.109 2.581 1.00 0.00 C ATOM 368 CG ASN A 27 7.664 4.254 3.529 1.00 0.00 C ATOM 369 OD1 ASN A 27 7.557 4.878 4.584 1.00 0.00 O ATOM 370 ND2 ASN A 27 8.789 3.659 3.166 1.00 0.00 N ATOM 0 H ASN A 27 4.815 5.565 0.467 1.00 0.00 H new ATOM 0 HA ASN A 27 5.358 5.761 3.306 1.00 0.00 H new ATOM 0 HB2 ASN A 27 5.792 3.373 2.984 1.00 0.00 H new ATOM 0 HB3 ASN A 27 6.844 3.722 1.626 1.00 0.00 H new ATOM 0 HD21 ASN A 27 9.610 3.708 3.770 1.00 0.00 H new ATOM 0 HD22 ASN A 27 8.835 3.151 2.282 1.00 0.00 H new ATOM 377 N GLY A 28 6.202 7.723 1.788 1.00 0.00 N ATOM 378 CA GLY A 28 6.965 8.820 1.218 1.00 0.00 C ATOM 379 C GLY A 28 6.780 8.836 -0.282 1.00 0.00 C ATOM 380 O GLY A 28 6.460 9.863 -0.881 1.00 0.00 O ATOM 0 H GLY A 28 5.299 7.990 2.179 1.00 0.00 H new ATOM 0 HA2 GLY A 28 6.636 9.767 1.646 1.00 0.00 H new ATOM 0 HA3 GLY A 28 8.021 8.709 1.464 1.00 0.00 H new ATOM 384 N ILE A 29 6.931 7.663 -0.865 1.00 0.00 N ATOM 385 CA ILE A 29 6.744 7.449 -2.280 1.00 0.00 C ATOM 386 C ILE A 29 5.653 6.399 -2.463 1.00 0.00 C ATOM 387 O ILE A 29 5.400 5.600 -1.547 1.00 0.00 O ATOM 388 CB ILE A 29 8.044 6.978 -2.971 1.00 0.00 C ATOM 389 CG1 ILE A 29 8.587 5.714 -2.292 1.00 0.00 C ATOM 390 CG2 ILE A 29 9.085 8.089 -2.956 1.00 0.00 C ATOM 391 CD1 ILE A 29 9.792 5.119 -2.989 1.00 0.00 C ATOM 0 H ILE A 29 7.192 6.819 -0.356 1.00 0.00 H new ATOM 0 HA ILE A 29 6.458 8.394 -2.742 1.00 0.00 H new ATOM 0 HB ILE A 29 7.817 6.735 -4.009 1.00 0.00 H new ATOM 0 HG12 ILE A 29 8.854 5.952 -1.262 1.00 0.00 H new ATOM 0 HG13 ILE A 29 7.796 4.966 -2.251 1.00 0.00 H new ATOM 0 HG21 ILE A 29 9.995 7.742 -3.446 1.00 0.00 H new ATOM 0 HG22 ILE A 29 8.697 8.959 -3.486 1.00 0.00 H new ATOM 0 HG23 ILE A 29 9.310 8.363 -1.925 1.00 0.00 H new ATOM 0 HD11 ILE A 29 10.120 4.229 -2.452 1.00 0.00 H new ATOM 0 HD12 ILE A 29 9.525 4.849 -4.011 1.00 0.00 H new ATOM 0 HD13 ILE A 29 10.600 5.850 -3.007 1.00 0.00 H new ATOM 403 N PRO A 30 4.973 6.396 -3.618 1.00 0.00 N ATOM 404 CA PRO A 30 3.902 5.439 -3.896 1.00 0.00 C ATOM 405 C PRO A 30 4.450 4.024 -4.056 1.00 0.00 C ATOM 406 O PRO A 30 5.377 3.793 -4.833 1.00 0.00 O ATOM 407 CB PRO A 30 3.291 5.931 -5.216 1.00 0.00 C ATOM 408 CG PRO A 30 3.843 7.303 -5.426 1.00 0.00 C ATOM 409 CD PRO A 30 5.176 7.321 -4.739 1.00 0.00 C ATOM 0 HA PRO A 30 3.176 5.390 -3.085 1.00 0.00 H new ATOM 0 HB2 PRO A 30 3.557 5.271 -6.041 1.00 0.00 H new ATOM 0 HB3 PRO A 30 2.203 5.950 -5.161 1.00 0.00 H new ATOM 0 HG2 PRO A 30 3.948 7.523 -6.488 1.00 0.00 H new ATOM 0 HG3 PRO A 30 3.178 8.059 -5.008 1.00 0.00 H new ATOM 0 HD2 PRO A 30 5.977 6.988 -5.399 1.00 0.00 H new ATOM 0 HD3 PRO A 30 5.441 8.321 -4.396 1.00 0.00 H new TER 417 PRO A 30