USER MOD reduce.3.24.130724 H: found=0, std=0, add=203, rem=0, adj=7 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc=0.000562 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 -71:sc= 0.492 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc=-0.00734 USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=-0.46) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -0.189 X(o=-0.19,f=-0.22) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.112 2.941 -3.355 1.00 0.00 N ATOM 2 CA CYS A 1 4.583 1.576 -3.537 1.00 0.00 C ATOM 3 C CYS A 1 3.770 0.874 -4.614 1.00 0.00 C ATOM 4 O CYS A 1 2.729 1.375 -5.041 1.00 0.00 O ATOM 5 CB CYS A 1 4.516 0.796 -2.231 1.00 0.00 C ATOM 6 SG CYS A 1 5.998 0.972 -1.175 1.00 0.00 S ATOM 0 H3 CYS A 1 4.677 3.407 -2.617 1.00 0.00 H new ATOM 0 HA CYS A 1 5.625 1.617 -3.854 1.00 0.00 H new ATOM 0 HB2 CYS A 1 3.642 1.125 -1.669 1.00 0.00 H new ATOM 0 HB3 CYS A 1 4.369 -0.260 -2.459 1.00 0.00 H new ATOM 11 N ALA A 2 4.244 -0.282 -5.058 1.00 0.00 N ATOM 12 CA ALA A 2 3.556 -1.030 -6.096 1.00 0.00 C ATOM 13 C ALA A 2 2.645 -2.086 -5.497 1.00 0.00 C ATOM 14 O ALA A 2 2.600 -3.222 -5.963 1.00 0.00 O ATOM 15 CB ALA A 2 4.562 -1.659 -7.049 1.00 0.00 C ATOM 0 H ALA A 2 5.100 -0.719 -4.716 1.00 0.00 H new ATOM 0 HA ALA A 2 2.932 -0.336 -6.660 1.00 0.00 H new ATOM 0 HB1 ALA A 2 4.032 -2.216 -7.821 1.00 0.00 H new ATOM 0 HB2 ALA A 2 5.162 -0.876 -7.513 1.00 0.00 H new ATOM 0 HB3 ALA A 2 5.213 -2.336 -6.496 1.00 0.00 H new ATOM 21 N GLU A 3 1.915 -1.697 -4.465 1.00 0.00 N ATOM 22 CA GLU A 3 0.998 -2.598 -3.795 1.00 0.00 C ATOM 23 C GLU A 3 -0.212 -1.846 -3.271 1.00 0.00 C ATOM 24 O GLU A 3 -0.088 -0.764 -2.690 1.00 0.00 O ATOM 25 CB GLU A 3 1.688 -3.320 -2.630 1.00 0.00 C ATOM 26 CG GLU A 3 2.538 -4.509 -3.052 1.00 0.00 C ATOM 27 CD GLU A 3 3.072 -5.302 -1.872 1.00 0.00 C ATOM 28 OE1 GLU A 3 3.085 -4.769 -0.743 1.00 0.00 O ATOM 29 OE2 GLU A 3 3.514 -6.445 -2.069 1.00 0.00 O ATOM 0 H GLU A 3 1.942 -0.756 -4.072 1.00 0.00 H new ATOM 0 HA GLU A 3 0.673 -3.336 -4.528 1.00 0.00 H new ATOM 0 HB2 GLU A 3 2.318 -2.608 -2.097 1.00 0.00 H new ATOM 0 HB3 GLU A 3 0.928 -3.662 -1.927 1.00 0.00 H new ATOM 0 HG2 GLU A 3 1.944 -5.167 -3.686 1.00 0.00 H new ATOM 0 HG3 GLU A 3 3.375 -4.155 -3.654 1.00 0.00 H new ATOM 36 N SER A 4 -1.375 -2.437 -3.460 1.00 0.00 N ATOM 37 CA SER A 4 -2.612 -1.863 -2.985 1.00 0.00 C ATOM 38 C SER A 4 -3.179 -2.774 -1.912 1.00 0.00 C ATOM 39 O SER A 4 -3.296 -3.983 -2.111 1.00 0.00 O ATOM 40 CB SER A 4 -3.596 -1.678 -4.136 1.00 0.00 C ATOM 41 OG SER A 4 -3.472 -2.722 -5.089 1.00 0.00 O ATOM 0 H SER A 4 -1.486 -3.327 -3.946 1.00 0.00 H new ATOM 0 HA SER A 4 -2.429 -0.876 -2.561 1.00 0.00 H new ATOM 0 HB2 SER A 4 -4.614 -1.655 -3.748 1.00 0.00 H new ATOM 0 HB3 SER A 4 -3.418 -0.717 -4.619 1.00 0.00 H new ATOM 0 HG SER A 4 -4.115 -2.580 -5.815 1.00 0.00 H new ATOM 47 N CYS A 5 -3.496 -2.208 -0.767 1.00 0.00 N ATOM 48 CA CYS A 5 -4.008 -3.000 0.341 1.00 0.00 C ATOM 49 C CYS A 5 -5.517 -3.178 0.270 1.00 0.00 C ATOM 50 O CYS A 5 -6.110 -3.790 1.157 1.00 0.00 O ATOM 51 CB CYS A 5 -3.587 -2.381 1.675 1.00 0.00 C ATOM 52 SG CYS A 5 -3.882 -0.589 1.804 1.00 0.00 S ATOM 0 H CYS A 5 -3.411 -1.210 -0.575 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.571 -3.996 0.265 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.124 -2.883 2.480 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.526 -2.574 1.831 1.00 0.00 H new ATOM 57 N VAL A 6 -6.116 -2.648 -0.799 1.00 0.00 N ATOM 58 CA VAL A 6 -7.564 -2.714 -1.037 1.00 0.00 C ATOM 59 C VAL A 6 -8.186 -4.041 -0.591 1.00 0.00 C ATOM 60 O VAL A 6 -9.252 -4.053 0.025 1.00 0.00 O ATOM 61 CB VAL A 6 -7.903 -2.508 -2.533 1.00 0.00 C ATOM 62 CG1 VAL A 6 -9.398 -2.300 -2.724 1.00 0.00 C ATOM 63 CG2 VAL A 6 -7.124 -1.342 -3.119 1.00 0.00 C ATOM 0 H VAL A 6 -5.606 -2.155 -1.532 1.00 0.00 H new ATOM 0 HA VAL A 6 -7.986 -1.909 -0.436 1.00 0.00 H new ATOM 0 HB VAL A 6 -7.609 -3.412 -3.067 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -9.613 -2.157 -3.783 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -9.937 -3.175 -2.359 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -9.717 -1.419 -2.167 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.384 -1.223 -4.171 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -7.373 -0.429 -2.578 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.055 -1.537 -3.029 1.00 0.00 H new ATOM 73 N TYR A 7 -7.531 -5.148 -0.918 1.00 0.00 N ATOM 74 CA TYR A 7 -8.042 -6.466 -0.560 1.00 0.00 C ATOM 75 C TYR A 7 -7.138 -7.203 0.425 1.00 0.00 C ATOM 76 O TYR A 7 -7.556 -8.196 1.013 1.00 0.00 O ATOM 77 CB TYR A 7 -8.209 -7.332 -1.811 1.00 0.00 C ATOM 78 CG TYR A 7 -9.375 -6.945 -2.694 1.00 0.00 C ATOM 79 CD1 TYR A 7 -9.349 -5.781 -3.451 1.00 0.00 C ATOM 80 CD2 TYR A 7 -10.506 -7.749 -2.771 1.00 0.00 C ATOM 81 CE1 TYR A 7 -10.413 -5.428 -4.257 1.00 0.00 C ATOM 82 CE2 TYR A 7 -11.574 -7.404 -3.575 1.00 0.00 C ATOM 83 CZ TYR A 7 -11.523 -6.243 -4.316 1.00 0.00 C ATOM 84 OH TYR A 7 -12.585 -5.894 -5.119 1.00 0.00 O ATOM 0 H TYR A 7 -6.648 -5.160 -1.429 1.00 0.00 H new ATOM 0 HA TYR A 7 -9.005 -6.299 -0.078 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -7.292 -7.279 -2.398 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -8.332 -8.371 -1.504 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -8.481 -5.140 -3.408 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -10.550 -8.659 -2.192 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -10.376 -4.518 -4.838 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -12.445 -8.041 -3.623 1.00 0.00 H new ATOM 0 HH TYR A 7 -13.286 -6.575 -5.048 1.00 0.00 H new ATOM 94 N ILE A 8 -5.904 -6.734 0.590 1.00 0.00 N ATOM 95 CA ILE A 8 -4.942 -7.388 1.489 1.00 0.00 C ATOM 96 C ILE A 8 -3.825 -6.438 1.898 1.00 0.00 C ATOM 97 O ILE A 8 -3.402 -5.600 1.110 1.00 0.00 O ATOM 98 CB ILE A 8 -4.277 -8.634 0.842 1.00 0.00 C ATOM 99 CG1 ILE A 8 -3.960 -8.373 -0.636 1.00 0.00 C ATOM 100 CG2 ILE A 8 -5.138 -9.879 1.009 1.00 0.00 C ATOM 101 CD1 ILE A 8 -3.212 -9.505 -1.311 1.00 0.00 C ATOM 0 H ILE A 8 -5.542 -5.906 0.117 1.00 0.00 H new ATOM 0 HA ILE A 8 -5.523 -7.694 2.359 1.00 0.00 H new ATOM 0 HB ILE A 8 -3.338 -8.819 1.364 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -4.892 -8.196 -1.172 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.368 -7.461 -0.715 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -4.641 -10.730 0.544 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -5.285 -10.080 2.070 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -6.105 -9.719 0.532 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -3.024 -9.247 -2.353 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -2.263 -9.669 -0.801 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -3.810 -10.415 -1.265 1.00 0.00 H new ATOM 113 N PRO A 9 -3.326 -6.569 3.137 1.00 0.00 N ATOM 114 CA PRO A 9 -2.240 -5.728 3.657 1.00 0.00 C ATOM 115 C PRO A 9 -0.959 -5.840 2.826 1.00 0.00 C ATOM 116 O PRO A 9 -0.686 -6.881 2.225 1.00 0.00 O ATOM 117 CB PRO A 9 -2.004 -6.269 5.072 1.00 0.00 C ATOM 118 CG PRO A 9 -3.253 -7.001 5.421 1.00 0.00 C ATOM 119 CD PRO A 9 -3.775 -7.559 4.130 1.00 0.00 C ATOM 0 HA PRO A 9 -2.506 -4.671 3.629 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -1.138 -6.930 5.102 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -1.811 -5.460 5.776 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -3.052 -7.797 6.138 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -3.982 -6.334 5.881 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -3.369 -8.550 3.925 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -4.861 -7.656 4.141 1.00 0.00 H new ATOM 127 N CYS A 10 -0.192 -4.753 2.802 1.00 0.00 N ATOM 128 CA CYS A 10 1.065 -4.688 2.057 1.00 0.00 C ATOM 129 C CYS A 10 1.991 -5.836 2.441 1.00 0.00 C ATOM 130 O CYS A 10 2.103 -6.186 3.617 1.00 0.00 O ATOM 131 CB CYS A 10 1.750 -3.353 2.344 1.00 0.00 C ATOM 132 SG CYS A 10 0.602 -1.939 2.357 1.00 0.00 S ATOM 0 H CYS A 10 -0.423 -3.892 3.298 1.00 0.00 H new ATOM 0 HA CYS A 10 0.845 -4.773 0.993 1.00 0.00 H new ATOM 0 HB2 CYS A 10 2.254 -3.412 3.309 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.520 -3.179 1.593 1.00 0.00 H new ATOM 137 N THR A 11 2.646 -6.423 1.451 1.00 0.00 N ATOM 138 CA THR A 11 3.549 -7.529 1.702 1.00 0.00 C ATOM 139 C THR A 11 4.978 -7.186 1.285 1.00 0.00 C ATOM 140 O THR A 11 5.845 -6.978 2.135 1.00 0.00 O ATOM 141 CB THR A 11 3.081 -8.799 0.964 1.00 0.00 C ATOM 142 OG1 THR A 11 1.702 -9.053 1.265 1.00 0.00 O ATOM 143 CG2 THR A 11 3.918 -10.005 1.365 1.00 0.00 C ATOM 0 H THR A 11 2.568 -6.151 0.471 1.00 0.00 H new ATOM 0 HA THR A 11 3.539 -7.719 2.775 1.00 0.00 H new ATOM 0 HB THR A 11 3.202 -8.635 -0.107 1.00 0.00 H new ATOM 0 HG1 THR A 11 1.407 -9.860 0.793 1.00 0.00 H new ATOM 0 HG21 THR A 11 3.566 -10.887 0.829 1.00 0.00 H new ATOM 0 HG22 THR A 11 4.963 -9.822 1.115 1.00 0.00 H new ATOM 0 HG23 THR A 11 3.825 -10.172 2.438 1.00 0.00 H new ATOM 151 N VAL A 12 5.225 -7.102 -0.017 1.00 0.00 N ATOM 152 CA VAL A 12 6.555 -6.774 -0.513 1.00 0.00 C ATOM 153 C VAL A 12 6.953 -5.382 -0.063 1.00 0.00 C ATOM 154 O VAL A 12 8.038 -5.168 0.482 1.00 0.00 O ATOM 155 CB VAL A 12 6.633 -6.826 -2.055 1.00 0.00 C ATOM 156 CG1 VAL A 12 8.065 -6.631 -2.531 1.00 0.00 C ATOM 157 CG2 VAL A 12 6.064 -8.129 -2.592 1.00 0.00 C ATOM 0 H VAL A 12 4.526 -7.256 -0.744 1.00 0.00 H new ATOM 0 HA VAL A 12 7.235 -7.521 -0.104 1.00 0.00 H new ATOM 0 HB VAL A 12 6.026 -6.009 -2.445 1.00 0.00 H new ATOM 0 HG11 VAL A 12 8.095 -6.671 -3.620 1.00 0.00 H new ATOM 0 HG12 VAL A 12 8.432 -5.662 -2.194 1.00 0.00 H new ATOM 0 HG13 VAL A 12 8.695 -7.420 -2.121 1.00 0.00 H new ATOM 0 HG21 VAL A 12 6.133 -8.135 -3.680 1.00 0.00 H new ATOM 0 HG22 VAL A 12 6.631 -8.968 -2.188 1.00 0.00 H new ATOM 0 HG23 VAL A 12 5.019 -8.220 -2.294 1.00 0.00 H new ATOM 167 N THR A 13 6.057 -4.437 -0.291 1.00 0.00 N ATOM 168 CA THR A 13 6.300 -3.056 0.071 1.00 0.00 C ATOM 169 C THR A 13 6.348 -2.867 1.582 1.00 0.00 C ATOM 170 O THR A 13 6.747 -1.808 2.071 1.00 0.00 O ATOM 171 CB THR A 13 5.246 -2.132 -0.554 1.00 0.00 C ATOM 172 OG1 THR A 13 3.963 -2.352 0.042 1.00 0.00 O ATOM 173 CG2 THR A 13 5.166 -2.381 -2.053 1.00 0.00 C ATOM 0 H THR A 13 5.151 -4.605 -0.728 1.00 0.00 H new ATOM 0 HA THR A 13 7.278 -2.786 -0.327 1.00 0.00 H new ATOM 0 HB THR A 13 5.540 -1.098 -0.372 1.00 0.00 H new ATOM 0 HG1 THR A 13 3.614 -3.222 -0.244 1.00 0.00 H new ATOM 0 HG21 THR A 13 4.416 -1.723 -2.492 1.00 0.00 H new ATOM 0 HG22 THR A 13 6.136 -2.180 -2.508 1.00 0.00 H new ATOM 0 HG23 THR A 13 4.888 -3.419 -2.235 1.00 0.00 H new ATOM 181 N ALA A 14 5.979 -3.905 2.324 1.00 0.00 N ATOM 182 CA ALA A 14 6.024 -3.843 3.773 1.00 0.00 C ATOM 183 C ALA A 14 7.473 -3.814 4.225 1.00 0.00 C ATOM 184 O ALA A 14 7.807 -3.203 5.238 1.00 0.00 O ATOM 185 CB ALA A 14 5.282 -5.014 4.398 1.00 0.00 C ATOM 0 H ALA A 14 5.648 -4.792 1.946 1.00 0.00 H new ATOM 0 HA ALA A 14 5.525 -2.933 4.105 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.334 -4.939 5.484 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.239 -4.994 4.082 1.00 0.00 H new ATOM 0 HB3 ALA A 14 5.741 -5.949 4.076 1.00 0.00 H new ATOM 191 N LEU A 15 8.341 -4.448 3.434 1.00 0.00 N ATOM 192 CA LEU A 15 9.768 -4.469 3.731 1.00 0.00 C ATOM 193 C LEU A 15 10.339 -3.086 3.491 1.00 0.00 C ATOM 194 O LEU A 15 11.348 -2.693 4.071 1.00 0.00 O ATOM 195 CB LEU A 15 10.507 -5.501 2.867 1.00 0.00 C ATOM 196 CG LEU A 15 10.358 -6.967 3.299 1.00 0.00 C ATOM 197 CD1 LEU A 15 8.944 -7.474 3.059 1.00 0.00 C ATOM 198 CD2 LEU A 15 11.366 -7.837 2.564 1.00 0.00 C ATOM 0 H LEU A 15 8.078 -4.951 2.586 1.00 0.00 H new ATOM 0 HA LEU A 15 9.904 -4.756 4.774 1.00 0.00 H new ATOM 0 HB2 LEU A 15 10.153 -5.407 1.840 1.00 0.00 H new ATOM 0 HB3 LEU A 15 11.568 -5.250 2.863 1.00 0.00 H new ATOM 0 HG LEU A 15 10.555 -7.024 4.370 1.00 0.00 H new ATOM 0 HD11 LEU A 15 8.872 -8.515 3.375 1.00 0.00 H new ATOM 0 HD12 LEU A 15 8.239 -6.871 3.632 1.00 0.00 H new ATOM 0 HD13 LEU A 15 8.706 -7.400 1.998 1.00 0.00 H new ATOM 0 HD21 LEU A 15 11.250 -8.874 2.879 1.00 0.00 H new ATOM 0 HD22 LEU A 15 11.196 -7.763 1.490 1.00 0.00 H new ATOM 0 HD23 LEU A 15 12.376 -7.498 2.795 1.00 0.00 H new ATOM 210 N LEU A 16 9.655 -2.353 2.629 1.00 0.00 N ATOM 211 CA LEU A 16 10.041 -0.996 2.283 1.00 0.00 C ATOM 212 C LEU A 16 9.542 -0.036 3.351 1.00 0.00 C ATOM 213 O LEU A 16 10.043 1.078 3.491 1.00 0.00 O ATOM 214 CB LEU A 16 9.463 -0.596 0.917 1.00 0.00 C ATOM 215 CG LEU A 16 10.086 -1.268 -0.319 1.00 0.00 C ATOM 216 CD1 LEU A 16 11.534 -0.836 -0.490 1.00 0.00 C ATOM 217 CD2 LEU A 16 9.995 -2.786 -0.254 1.00 0.00 C ATOM 0 H LEU A 16 8.817 -2.682 2.150 1.00 0.00 H new ATOM 0 HA LEU A 16 11.128 -0.949 2.225 1.00 0.00 H new ATOM 0 HB2 LEU A 16 8.395 -0.815 0.922 1.00 0.00 H new ATOM 0 HB3 LEU A 16 9.567 0.483 0.806 1.00 0.00 H new ATOM 0 HG LEU A 16 9.510 -0.942 -1.185 1.00 0.00 H new ATOM 0 HD11 LEU A 16 11.957 -1.322 -1.369 1.00 0.00 H new ATOM 0 HD12 LEU A 16 11.578 0.246 -0.616 1.00 0.00 H new ATOM 0 HD13 LEU A 16 12.106 -1.122 0.393 1.00 0.00 H new ATOM 0 HD21 LEU A 16 10.447 -3.216 -1.147 1.00 0.00 H new ATOM 0 HD22 LEU A 16 10.524 -3.145 0.629 1.00 0.00 H new ATOM 0 HD23 LEU A 16 8.949 -3.086 -0.197 1.00 0.00 H new ATOM 229 N GLY A 17 8.539 -0.487 4.094 1.00 0.00 N ATOM 230 CA GLY A 17 7.959 0.324 5.143 1.00 0.00 C ATOM 231 C GLY A 17 6.681 1.004 4.699 1.00 0.00 C ATOM 232 O GLY A 17 6.188 1.909 5.368 1.00 0.00 O ATOM 0 H GLY A 17 8.115 -1.408 3.986 1.00 0.00 H new ATOM 0 HA2 GLY A 17 7.753 -0.301 6.012 1.00 0.00 H new ATOM 0 HA3 GLY A 17 8.680 1.079 5.457 1.00 0.00 H new ATOM 236 N CYS A 18 6.131 0.559 3.575 1.00 0.00 N ATOM 237 CA CYS A 18 4.893 1.129 3.065 1.00 0.00 C ATOM 238 C CYS A 18 3.701 0.674 3.889 1.00 0.00 C ATOM 239 O CYS A 18 3.448 -0.521 4.044 1.00 0.00 O ATOM 240 CB CYS A 18 4.687 0.790 1.588 1.00 0.00 C ATOM 241 SG CYS A 18 5.374 2.032 0.438 1.00 0.00 S ATOM 0 H CYS A 18 6.521 -0.190 3.003 1.00 0.00 H new ATOM 0 HA CYS A 18 4.975 2.213 3.151 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.147 -0.176 1.380 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.619 0.683 1.396 1.00 0.00 H new ATOM 246 N SER A 19 2.982 1.647 4.417 1.00 0.00 N ATOM 247 CA SER A 19 1.815 1.386 5.235 1.00 0.00 C ATOM 248 C SER A 19 0.546 1.533 4.403 1.00 0.00 C ATOM 249 O SER A 19 0.527 2.254 3.402 1.00 0.00 O ATOM 250 CB SER A 19 1.785 2.344 6.430 1.00 0.00 C ATOM 251 OG SER A 19 0.739 2.013 7.331 1.00 0.00 O ATOM 0 H SER A 19 3.191 2.637 4.291 1.00 0.00 H new ATOM 0 HA SER A 19 1.868 0.364 5.609 1.00 0.00 H new ATOM 0 HB2 SER A 19 2.742 2.308 6.951 1.00 0.00 H new ATOM 0 HB3 SER A 19 1.653 3.366 6.076 1.00 0.00 H new ATOM 0 HG SER A 19 0.745 2.640 8.084 1.00 0.00 H new ATOM 257 N CYS A 20 -0.505 0.846 4.822 1.00 0.00 N ATOM 258 CA CYS A 20 -1.780 0.900 4.125 1.00 0.00 C ATOM 259 C CYS A 20 -2.477 2.229 4.395 1.00 0.00 C ATOM 260 O CYS A 20 -2.762 2.572 5.542 1.00 0.00 O ATOM 261 CB CYS A 20 -2.673 -0.262 4.571 1.00 0.00 C ATOM 262 SG CYS A 20 -4.310 -0.305 3.767 1.00 0.00 S ATOM 0 H CYS A 20 -0.500 0.242 5.644 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.596 0.814 3.054 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.157 -1.200 4.367 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.813 -0.203 5.650 1.00 0.00 H new ATOM 267 N SER A 21 -2.747 2.972 3.337 1.00 0.00 N ATOM 268 CA SER A 21 -3.413 4.259 3.445 1.00 0.00 C ATOM 269 C SER A 21 -4.243 4.495 2.194 1.00 0.00 C ATOM 270 O SER A 21 -3.728 4.415 1.085 1.00 0.00 O ATOM 271 CB SER A 21 -2.382 5.379 3.627 1.00 0.00 C ATOM 272 OG SER A 21 -1.578 5.146 4.774 1.00 0.00 O ATOM 0 H SER A 21 -2.512 2.702 2.382 1.00 0.00 H new ATOM 0 HA SER A 21 -4.067 4.259 4.317 1.00 0.00 H new ATOM 0 HB2 SER A 21 -1.749 5.444 2.742 1.00 0.00 H new ATOM 0 HB3 SER A 21 -2.893 6.337 3.725 1.00 0.00 H new ATOM 0 HG SER A 21 -0.926 5.872 4.870 1.00 0.00 H new ATOM 278 N ASN A 22 -5.534 4.754 2.373 1.00 0.00 N ATOM 279 CA ASN A 22 -6.446 4.970 1.248 1.00 0.00 C ATOM 280 C ASN A 22 -6.457 3.753 0.325 1.00 0.00 C ATOM 281 O ASN A 22 -6.600 3.875 -0.891 1.00 0.00 O ATOM 282 CB ASN A 22 -6.069 6.230 0.459 1.00 0.00 C ATOM 283 CG ASN A 22 -6.418 7.510 1.196 1.00 0.00 C ATOM 284 OD1 ASN A 22 -5.987 7.729 2.325 1.00 0.00 O ATOM 285 ND2 ASN A 22 -7.204 8.366 0.559 1.00 0.00 N ATOM 0 H ASN A 22 -5.977 4.820 3.289 1.00 0.00 H new ATOM 0 HA ASN A 22 -7.447 5.113 1.655 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -4.999 6.216 0.250 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -6.582 6.218 -0.503 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -7.471 9.243 1.006 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -7.542 8.148 -0.378 1.00 0.00 H new ATOM 292 N ARG A 23 -6.305 2.579 0.939 1.00 0.00 N ATOM 293 CA ARG A 23 -6.293 1.291 0.238 1.00 0.00 C ATOM 294 C ARG A 23 -5.052 1.111 -0.645 1.00 0.00 C ATOM 295 O ARG A 23 -5.002 0.204 -1.476 1.00 0.00 O ATOM 296 CB ARG A 23 -7.569 1.108 -0.592 1.00 0.00 C ATOM 297 CG ARG A 23 -8.823 0.941 0.251 1.00 0.00 C ATOM 298 CD ARG A 23 -10.060 0.763 -0.619 1.00 0.00 C ATOM 299 NE ARG A 23 -11.269 0.515 0.175 1.00 0.00 N ATOM 300 CZ ARG A 23 -11.511 -0.613 0.854 1.00 0.00 C ATOM 301 NH1 ARG A 23 -10.653 -1.628 0.800 1.00 0.00 N ATOM 302 NH2 ARG A 23 -12.623 -0.728 1.573 1.00 0.00 N ATOM 0 H ARG A 23 -6.185 2.493 1.948 1.00 0.00 H new ATOM 0 HA ARG A 23 -6.255 0.519 1.007 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -7.693 1.970 -1.247 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -7.453 0.234 -1.234 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -8.710 0.077 0.906 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -8.950 1.813 0.893 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -10.205 1.656 -1.228 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -9.902 -0.069 -1.305 1.00 0.00 H new ATOM 0 HE ARG A 23 -11.973 1.252 0.212 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -9.805 -1.550 0.239 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -10.843 -2.485 1.320 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -13.290 0.043 1.607 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -12.809 -1.587 2.091 1.00 0.00 H new ATOM 316 N VAL A 24 -4.037 1.935 -0.440 1.00 0.00 N ATOM 317 CA VAL A 24 -2.804 1.823 -1.203 1.00 0.00 C ATOM 318 C VAL A 24 -1.599 1.973 -0.275 1.00 0.00 C ATOM 319 O VAL A 24 -1.646 2.718 0.702 1.00 0.00 O ATOM 320 CB VAL A 24 -2.746 2.852 -2.361 1.00 0.00 C ATOM 321 CG1 VAL A 24 -2.772 4.280 -1.839 1.00 0.00 C ATOM 322 CG2 VAL A 24 -1.525 2.618 -3.238 1.00 0.00 C ATOM 0 H VAL A 24 -4.042 2.688 0.248 1.00 0.00 H new ATOM 0 HA VAL A 24 -2.778 0.833 -1.657 1.00 0.00 H new ATOM 0 HB VAL A 24 -3.637 2.707 -2.973 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -2.730 4.975 -2.678 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -3.691 4.445 -1.277 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -1.914 4.445 -1.188 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -1.509 3.353 -4.042 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -0.621 2.717 -2.637 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -1.569 1.616 -3.664 1.00 0.00 H new ATOM 332 N CYS A 25 -0.542 1.232 -0.552 1.00 0.00 N ATOM 333 CA CYS A 25 0.648 1.267 0.283 1.00 0.00 C ATOM 334 C CYS A 25 1.540 2.458 -0.069 1.00 0.00 C ATOM 335 O CYS A 25 2.025 2.577 -1.199 1.00 0.00 O ATOM 336 CB CYS A 25 1.404 -0.051 0.131 1.00 0.00 C ATOM 337 SG CYS A 25 0.351 -1.514 0.392 1.00 0.00 S ATOM 0 H CYS A 25 -0.482 0.598 -1.349 1.00 0.00 H new ATOM 0 HA CYS A 25 0.349 1.392 1.324 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.841 -0.099 -0.866 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.229 -0.073 0.842 1.00 0.00 H new ATOM 342 N TYR A 26 1.748 3.337 0.907 1.00 0.00 N ATOM 343 CA TYR A 26 2.573 4.528 0.721 1.00 0.00 C ATOM 344 C TYR A 26 3.594 4.676 1.839 1.00 0.00 C ATOM 345 O TYR A 26 3.352 4.275 2.979 1.00 0.00 O ATOM 346 CB TYR A 26 1.710 5.793 0.672 1.00 0.00 C ATOM 347 CG TYR A 26 1.291 6.223 -0.719 1.00 0.00 C ATOM 348 CD1 TYR A 26 0.689 5.337 -1.600 1.00 0.00 C ATOM 349 CD2 TYR A 26 1.500 7.529 -1.146 1.00 0.00 C ATOM 350 CE1 TYR A 26 0.307 5.737 -2.866 1.00 0.00 C ATOM 351 CE2 TYR A 26 1.121 7.936 -2.410 1.00 0.00 C ATOM 352 CZ TYR A 26 0.525 7.037 -3.266 1.00 0.00 C ATOM 353 OH TYR A 26 0.146 7.438 -4.527 1.00 0.00 O ATOM 0 H TYR A 26 1.353 3.246 1.843 1.00 0.00 H new ATOM 0 HA TYR A 26 3.095 4.405 -0.228 1.00 0.00 H new ATOM 0 HB2 TYR A 26 0.815 5.628 1.271 1.00 0.00 H new ATOM 0 HB3 TYR A 26 2.260 6.610 1.139 1.00 0.00 H new ATOM 0 HD1 TYR A 26 0.516 4.317 -1.291 1.00 0.00 H new ATOM 0 HD2 TYR A 26 1.967 8.238 -0.478 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -0.160 5.034 -3.539 1.00 0.00 H new ATOM 0 HE2 TYR A 26 1.291 8.955 -2.726 1.00 0.00 H new ATOM 0 HH TYR A 26 0.369 8.384 -4.650 1.00 0.00 H new ATOM 363 N ASN A 27 4.728 5.266 1.492 1.00 0.00 N ATOM 364 CA ASN A 27 5.819 5.505 2.437 1.00 0.00 C ATOM 365 C ASN A 27 6.723 6.584 1.867 1.00 0.00 C ATOM 366 O ASN A 27 7.836 6.318 1.412 1.00 0.00 O ATOM 367 CB ASN A 27 6.595 4.212 2.702 1.00 0.00 C ATOM 368 CG ASN A 27 7.810 4.394 3.588 1.00 0.00 C ATOM 369 OD1 ASN A 27 7.766 5.094 4.598 1.00 0.00 O ATOM 370 ND2 ASN A 27 8.895 3.732 3.223 1.00 0.00 N ATOM 0 H ASN A 27 4.922 5.595 0.546 1.00 0.00 H new ATOM 0 HA ASN A 27 5.417 5.840 3.393 1.00 0.00 H new ATOM 0 HB2 ASN A 27 5.926 3.487 3.165 1.00 0.00 H new ATOM 0 HB3 ASN A 27 6.913 3.789 1.749 1.00 0.00 H new ATOM 0 HD21 ASN A 27 9.742 3.790 3.788 1.00 0.00 H new ATOM 0 HD22 ASN A 27 8.885 3.163 2.376 1.00 0.00 H new ATOM 377 N GLY A 28 6.191 7.799 1.820 1.00 0.00 N ATOM 378 CA GLY A 28 6.915 8.910 1.231 1.00 0.00 C ATOM 379 C GLY A 28 6.755 8.871 -0.271 1.00 0.00 C ATOM 380 O GLY A 28 6.408 9.862 -0.909 1.00 0.00 O ATOM 0 H GLY A 28 5.267 8.036 2.181 1.00 0.00 H new ATOM 0 HA2 GLY A 28 6.538 9.854 1.624 1.00 0.00 H new ATOM 0 HA3 GLY A 28 7.970 8.853 1.497 1.00 0.00 H new ATOM 384 N ILE A 29 6.961 7.685 -0.810 1.00 0.00 N ATOM 385 CA ILE A 29 6.808 7.417 -2.220 1.00 0.00 C ATOM 386 C ILE A 29 5.741 6.342 -2.390 1.00 0.00 C ATOM 387 O ILE A 29 5.493 5.555 -1.463 1.00 0.00 O ATOM 388 CB ILE A 29 8.133 6.947 -2.867 1.00 0.00 C ATOM 389 CG1 ILE A 29 8.684 5.718 -2.135 1.00 0.00 C ATOM 390 CG2 ILE A 29 9.152 8.080 -2.868 1.00 0.00 C ATOM 391 CD1 ILE A 29 9.939 5.145 -2.761 1.00 0.00 C ATOM 0 H ILE A 29 7.244 6.869 -0.268 1.00 0.00 H new ATOM 0 HA ILE A 29 6.514 8.339 -2.721 1.00 0.00 H new ATOM 0 HB ILE A 29 7.934 6.663 -3.901 1.00 0.00 H new ATOM 0 HG12 ILE A 29 8.896 5.988 -1.100 1.00 0.00 H new ATOM 0 HG13 ILE A 29 7.915 4.945 -2.112 1.00 0.00 H new ATOM 0 HG21 ILE A 29 10.079 7.735 -3.326 1.00 0.00 H new ATOM 0 HG22 ILE A 29 8.758 8.923 -3.436 1.00 0.00 H new ATOM 0 HG23 ILE A 29 9.349 8.393 -1.843 1.00 0.00 H new ATOM 0 HD11 ILE A 29 10.269 4.278 -2.188 1.00 0.00 H new ATOM 0 HD12 ILE A 29 9.728 4.843 -3.787 1.00 0.00 H new ATOM 0 HD13 ILE A 29 10.724 5.901 -2.759 1.00 0.00 H new ATOM 403 N PRO A 30 5.074 6.301 -3.549 1.00 0.00 N ATOM 404 CA PRO A 30 4.026 5.320 -3.820 1.00 0.00 C ATOM 405 C PRO A 30 4.604 3.933 -4.079 1.00 0.00 C ATOM 406 O PRO A 30 5.477 3.766 -4.932 1.00 0.00 O ATOM 407 CB PRO A 30 3.338 5.853 -5.088 1.00 0.00 C ATOM 408 CG PRO A 30 3.918 7.208 -5.332 1.00 0.00 C ATOM 409 CD PRO A 30 5.271 7.205 -4.685 1.00 0.00 C ATOM 0 HA PRO A 30 3.347 5.207 -2.975 1.00 0.00 H new ATOM 0 HB2 PRO A 30 3.518 5.193 -5.936 1.00 0.00 H new ATOM 0 HB3 PRO A 30 2.258 5.910 -4.952 1.00 0.00 H new ATOM 0 HG2 PRO A 30 3.997 7.411 -6.400 1.00 0.00 H new ATOM 0 HG3 PRO A 30 3.284 7.986 -4.906 1.00 0.00 H new ATOM 0 HD2 PRO A 30 6.045 6.844 -5.363 1.00 0.00 H new ATOM 0 HD3 PRO A 30 5.570 8.203 -4.363 1.00 0.00 H new