USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 171 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 Set 1.1: A 1 PHE N :NH3+ 143:sc= 0.0669 (180deg=0.00568) USER MOD Set 1.2: A 5 CYS SG : rot -90:sc= 0.55 USER MOD Set 1.3: A 10 CYS SG : rot 84:sc= -1.04 USER MOD Set 1.4: A 19 HIS : no HE2:sc= -4.37 K(o=-11,f=-13) USER MOD Set 1.5: A 22 HIS : no HE2:sc= -1.42 K(o=-11,f=-17!) USER MOD Set 1.6: A 23 CYS SG : rot 86:sc= -4.69! USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= 0 K(o=0,f=-1.6!) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -2.931 2.082 4.087 1.00 0.00 N ATOM 2 CA PHE A 1 -2.901 0.688 4.599 1.00 0.00 C ATOM 3 C PHE A 1 -3.254 -0.310 3.501 1.00 0.00 C ATOM 4 O PHE A 1 -4.114 -0.046 2.661 1.00 0.00 O ATOM 5 CB PHE A 1 -3.895 0.572 5.756 1.00 0.00 C ATOM 6 CG PHE A 1 -3.456 1.293 6.999 1.00 0.00 C ATOM 7 CD1 PHE A 1 -2.233 1.011 7.584 1.00 0.00 C ATOM 8 CD2 PHE A 1 -4.268 2.253 7.581 1.00 0.00 C ATOM 9 CE1 PHE A 1 -1.826 1.672 8.727 1.00 0.00 C ATOM 10 CE2 PHE A 1 -3.867 2.918 8.725 1.00 0.00 C ATOM 11 CZ PHE A 1 -2.644 2.627 9.298 1.00 0.00 C ATOM 0 H1 PHE A 1 -3.308 2.714 4.822 1.00 0.00 H new ATOM 0 H2 PHE A 1 -1.967 2.380 3.835 1.00 0.00 H new ATOM 0 H3 PHE A 1 -3.539 2.129 3.245 1.00 0.00 H new ATOM 0 HA PHE A 1 -1.893 0.455 4.944 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -4.859 0.968 5.437 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -4.045 -0.482 5.991 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -1.589 0.265 7.141 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -5.225 2.484 7.136 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -0.870 1.442 9.173 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -4.509 3.664 9.170 1.00 0.00 H new ATOM 0 HZ PHE A 1 -2.328 3.146 10.191 1.00 0.00 H new ATOM 23 N VAL A 2 -2.584 -1.458 3.514 1.00 0.00 N ATOM 24 CA VAL A 2 -2.828 -2.497 2.519 1.00 0.00 C ATOM 25 C VAL A 2 -4.282 -2.955 2.549 1.00 0.00 C ATOM 26 O VAL A 2 -4.903 -3.155 1.505 1.00 0.00 O ATOM 27 CB VAL A 2 -1.908 -3.714 2.744 1.00 0.00 C ATOM 28 CG1 VAL A 2 -2.173 -4.347 4.102 1.00 0.00 C ATOM 29 CG2 VAL A 2 -2.088 -4.733 1.627 1.00 0.00 C ATOM 0 H VAL A 2 -1.868 -1.692 4.202 1.00 0.00 H new ATOM 0 HA VAL A 2 -2.610 -2.062 1.544 1.00 0.00 H new ATOM 0 HB VAL A 2 -0.874 -3.370 2.729 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -1.513 -5.203 4.239 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -1.986 -3.615 4.887 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -3.211 -4.677 4.153 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -1.431 -5.585 1.802 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -3.124 -5.072 1.607 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -1.838 -4.273 0.671 1.00 0.00 H new ATOM 39 N SER A 3 -4.822 -3.117 3.753 1.00 0.00 N ATOM 40 CA SER A 3 -6.203 -3.549 3.920 1.00 0.00 C ATOM 41 C SER A 3 -7.167 -2.553 3.283 1.00 0.00 C ATOM 42 O SER A 3 -8.253 -2.924 2.837 1.00 0.00 O ATOM 43 CB SER A 3 -6.531 -3.717 5.405 1.00 0.00 C ATOM 44 OG SER A 3 -6.252 -5.034 5.844 1.00 0.00 O ATOM 0 H SER A 3 -4.323 -2.955 4.627 1.00 0.00 H new ATOM 0 HA SER A 3 -6.319 -4.510 3.418 1.00 0.00 H new ATOM 0 HB2 SER A 3 -5.951 -3.005 5.991 1.00 0.00 H new ATOM 0 HB3 SER A 3 -7.583 -3.489 5.576 1.00 0.00 H new ATOM 0 HG SER A 3 -6.469 -5.114 6.796 1.00 0.00 H new ATOM 50 N THR A 4 -6.764 -1.287 3.244 1.00 0.00 N ATOM 51 CA THR A 4 -7.595 -0.238 2.663 1.00 0.00 C ATOM 52 C THR A 4 -7.029 0.235 1.326 1.00 0.00 C ATOM 53 O THR A 4 -7.292 1.358 0.895 1.00 0.00 O ATOM 54 CB THR A 4 -7.708 0.943 3.627 1.00 0.00 C ATOM 55 OG1 THR A 4 -7.830 0.490 4.964 1.00 0.00 O ATOM 56 CG2 THR A 4 -8.892 1.840 3.337 1.00 0.00 C ATOM 0 H THR A 4 -5.868 -0.963 3.607 1.00 0.00 H new ATOM 0 HA THR A 4 -8.587 -0.654 2.487 1.00 0.00 H new ATOM 0 HB THR A 4 -6.793 1.518 3.487 1.00 0.00 H new ATOM 0 HG1 THR A 4 -7.899 1.261 5.565 1.00 0.00 H new ATOM 0 HG21 THR A 4 -8.914 2.658 4.057 1.00 0.00 H new ATOM 0 HG22 THR A 4 -8.803 2.246 2.329 1.00 0.00 H new ATOM 0 HG23 THR A 4 -9.813 1.263 3.415 1.00 0.00 H new ATOM 64 N CYS A 5 -6.256 -0.626 0.672 1.00 0.00 N ATOM 65 CA CYS A 5 -5.661 -0.289 -0.616 1.00 0.00 C ATOM 66 C CYS A 5 -6.741 -0.097 -1.676 1.00 0.00 C ATOM 67 O CYS A 5 -7.846 -0.624 -1.552 1.00 0.00 O ATOM 68 CB CYS A 5 -4.685 -1.383 -1.055 1.00 0.00 C ATOM 69 SG CYS A 5 -3.841 -1.038 -2.634 1.00 0.00 S ATOM 0 H CYS A 5 -6.027 -1.560 1.012 1.00 0.00 H new ATOM 0 HA CYS A 5 -5.115 0.648 -0.504 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.934 -1.519 -0.276 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -5.227 -2.325 -1.143 1.00 0.00 H new ATOM 0 HG CYS A 5 -4.549 -1.511 -3.617 1.00 0.00 H new ATOM 74 N TYR A 6 -6.416 0.662 -2.717 1.00 0.00 N ATOM 75 CA TYR A 6 -7.363 0.926 -3.795 1.00 0.00 C ATOM 76 C TYR A 6 -7.003 0.133 -5.048 1.00 0.00 C ATOM 77 O TYR A 6 -7.859 -0.512 -5.654 1.00 0.00 O ATOM 78 CB TYR A 6 -7.399 2.421 -4.116 1.00 0.00 C ATOM 79 CG TYR A 6 -6.051 2.991 -4.499 1.00 0.00 C ATOM 80 CD1 TYR A 6 -5.162 3.433 -3.529 1.00 0.00 C ATOM 81 CD2 TYR A 6 -5.670 3.087 -5.832 1.00 0.00 C ATOM 82 CE1 TYR A 6 -3.929 3.954 -3.875 1.00 0.00 C ATOM 83 CE2 TYR A 6 -4.440 3.607 -6.185 1.00 0.00 C ATOM 84 CZ TYR A 6 -3.574 4.039 -5.204 1.00 0.00 C ATOM 85 OH TYR A 6 -2.348 4.558 -5.553 1.00 0.00 O ATOM 0 H TYR A 6 -5.505 1.105 -2.837 1.00 0.00 H new ATOM 0 HA TYR A 6 -8.351 0.609 -3.460 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -8.101 2.592 -4.932 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -7.779 2.961 -3.249 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -5.438 3.369 -2.487 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -6.346 2.750 -6.604 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -3.248 4.292 -3.108 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -4.158 3.675 -7.225 1.00 0.00 H new ATOM 0 HH TYR A 6 -2.253 4.546 -6.528 1.00 0.00 H new ATOM 95 N LEU A 7 -5.733 0.189 -5.435 1.00 0.00 N ATOM 96 CA LEU A 7 -5.264 -0.523 -6.618 1.00 0.00 C ATOM 97 C LEU A 7 -5.030 -2.000 -6.314 1.00 0.00 C ATOM 98 O LEU A 7 -4.675 -2.362 -5.192 1.00 0.00 O ATOM 99 CB LEU A 7 -3.975 0.113 -7.144 1.00 0.00 C ATOM 100 CG LEU A 7 -2.796 0.090 -6.171 1.00 0.00 C ATOM 101 CD1 LEU A 7 -2.048 -1.231 -6.271 1.00 0.00 C ATOM 102 CD2 LEU A 7 -1.861 1.258 -6.441 1.00 0.00 C ATOM 0 H LEU A 7 -5.011 0.719 -4.947 1.00 0.00 H new ATOM 0 HA LEU A 7 -6.037 -0.449 -7.383 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -3.681 -0.402 -8.059 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -4.183 1.148 -7.414 1.00 0.00 H new ATOM 0 HG LEU A 7 -3.183 0.188 -5.157 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -1.212 -1.230 -5.571 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -2.724 -2.051 -6.028 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -1.672 -1.360 -7.286 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -1.027 1.226 -5.739 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.480 1.191 -7.460 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -2.404 2.195 -6.317 1.00 0.00 H new ATOM 114 N PRO A 8 -5.226 -2.876 -7.315 1.00 0.00 N ATOM 115 CA PRO A 8 -5.035 -4.321 -7.149 1.00 0.00 C ATOM 116 C PRO A 8 -3.564 -4.699 -7.014 1.00 0.00 C ATOM 117 O PRO A 8 -2.706 -3.837 -6.824 1.00 0.00 O ATOM 118 CB PRO A 8 -5.620 -4.905 -8.436 1.00 0.00 C ATOM 119 CG PRO A 8 -5.481 -3.815 -9.442 1.00 0.00 C ATOM 120 CD PRO A 8 -5.649 -2.527 -8.684 1.00 0.00 C ATOM 0 HA PRO A 8 -5.509 -4.694 -6.241 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -5.081 -5.801 -8.745 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -6.663 -5.191 -8.303 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -4.507 -3.856 -9.930 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -6.234 -3.908 -10.225 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -5.034 -1.731 -9.104 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -6.681 -2.178 -8.709 1.00 0.00 H new ATOM 128 N LYS A 9 -3.279 -5.994 -7.111 1.00 0.00 N ATOM 129 CA LYS A 9 -1.911 -6.486 -6.998 1.00 0.00 C ATOM 130 C LYS A 9 -1.309 -6.113 -5.647 1.00 0.00 C ATOM 131 O LYS A 9 -0.102 -5.899 -5.531 1.00 0.00 O ATOM 132 CB LYS A 9 -1.048 -5.921 -8.127 1.00 0.00 C ATOM 133 CG LYS A 9 -1.033 -6.787 -9.375 1.00 0.00 C ATOM 134 CD LYS A 9 -2.181 -6.440 -10.310 1.00 0.00 C ATOM 135 CE LYS A 9 -2.485 -7.581 -11.266 1.00 0.00 C ATOM 136 NZ LYS A 9 -3.443 -8.558 -10.680 1.00 0.00 N ATOM 0 H LYS A 9 -3.977 -6.721 -7.268 1.00 0.00 H new ATOM 0 HA LYS A 9 -1.935 -7.573 -7.078 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -1.413 -4.928 -8.389 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -0.026 -5.801 -7.766 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -0.085 -6.657 -9.898 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -1.099 -7.837 -9.091 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -3.071 -6.208 -9.725 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -1.931 -5.544 -10.879 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -2.898 -7.179 -12.191 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -1.558 -8.093 -11.526 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -3.624 -9.320 -11.364 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -3.039 -8.961 -9.811 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -4.337 -8.076 -10.455 1.00 0.00 H new ATOM 150 N CYS A 10 -2.159 -6.038 -4.628 1.00 0.00 N ATOM 151 CA CYS A 10 -1.712 -5.690 -3.284 1.00 0.00 C ATOM 152 C CYS A 10 -2.291 -6.655 -2.253 1.00 0.00 C ATOM 153 O CYS A 10 -3.241 -7.385 -2.535 1.00 0.00 O ATOM 154 CB CYS A 10 -2.118 -4.253 -2.948 1.00 0.00 C ATOM 155 SG CYS A 10 -0.713 -3.114 -2.735 1.00 0.00 S ATOM 0 H CYS A 10 -3.161 -6.213 -4.707 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.625 -5.768 -3.254 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.762 -3.874 -3.741 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.709 -4.259 -2.032 1.00 0.00 H new ATOM 0 HG CYS A 10 -0.337 -2.667 -3.896 1.00 0.00 H new ATOM 160 N ALA A 11 -1.711 -6.651 -1.057 1.00 0.00 N ATOM 161 CA ALA A 11 -2.169 -7.525 0.017 1.00 0.00 C ATOM 162 C ALA A 11 -2.036 -8.993 -0.375 1.00 0.00 C ATOM 163 O ALA A 11 -3.002 -9.619 -0.811 1.00 0.00 O ATOM 164 CB ALA A 11 -3.610 -7.202 0.381 1.00 0.00 C ATOM 0 H ALA A 11 -0.924 -6.053 -0.807 1.00 0.00 H new ATOM 0 HA ALA A 11 -1.538 -7.351 0.888 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.939 -7.862 1.184 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -3.678 -6.166 0.712 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -4.247 -7.347 -0.492 1.00 0.00 H new ATOM 170 N ALA A 12 -0.833 -9.535 -0.218 1.00 0.00 N ATOM 171 CA ALA A 12 -0.574 -10.929 -0.556 1.00 0.00 C ATOM 172 C ALA A 12 -0.318 -11.760 0.697 1.00 0.00 C ATOM 173 O ALA A 12 -0.633 -12.949 0.740 1.00 0.00 O ATOM 174 CB ALA A 12 0.610 -11.030 -1.507 1.00 0.00 C ATOM 0 H ALA A 12 -0.023 -9.030 0.141 1.00 0.00 H new ATOM 0 HA ALA A 12 -1.460 -11.327 -1.050 1.00 0.00 H new ATOM 0 HB1 ALA A 12 0.792 -12.077 -1.751 1.00 0.00 H new ATOM 0 HB2 ALA A 12 0.391 -10.477 -2.421 1.00 0.00 H new ATOM 0 HB3 ALA A 12 1.496 -10.609 -1.031 1.00 0.00 H new ATOM 180 N ALA A 13 0.253 -11.126 1.716 1.00 0.00 N ATOM 181 CA ALA A 13 0.550 -11.807 2.971 1.00 0.00 C ATOM 182 C ALA A 13 0.285 -10.896 4.165 1.00 0.00 C ATOM 183 O ALA A 13 0.969 -10.980 5.185 1.00 0.00 O ATOM 184 CB ALA A 13 1.993 -12.287 2.980 1.00 0.00 C ATOM 0 H ALA A 13 0.519 -10.142 1.697 1.00 0.00 H new ATOM 0 HA ALA A 13 -0.109 -12.671 3.054 1.00 0.00 H new ATOM 0 HB1 ALA A 13 2.202 -12.794 3.922 1.00 0.00 H new ATOM 0 HB2 ALA A 13 2.151 -12.979 2.153 1.00 0.00 H new ATOM 0 HB3 ALA A 13 2.661 -11.433 2.871 1.00 0.00 H new ATOM 190 N ALA A 14 -0.713 -10.029 4.032 1.00 0.00 N ATOM 191 CA ALA A 14 -1.068 -9.103 5.100 1.00 0.00 C ATOM 192 C ALA A 14 0.107 -8.199 5.456 1.00 0.00 C ATOM 193 O ALA A 14 0.252 -7.776 6.604 1.00 0.00 O ATOM 194 CB ALA A 14 -1.537 -9.870 6.327 1.00 0.00 C ATOM 0 H ALA A 14 -1.290 -9.949 3.195 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.883 -8.472 4.745 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.799 -9.167 7.117 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.411 -10.469 6.070 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -0.738 -10.525 6.674 1.00 0.00 H new ATOM 200 N ASN A 15 0.943 -7.904 4.466 1.00 0.00 N ATOM 201 CA ASN A 15 2.106 -7.050 4.675 1.00 0.00 C ATOM 202 C ASN A 15 1.799 -5.608 4.283 1.00 0.00 C ATOM 203 O ASN A 15 1.462 -5.327 3.133 1.00 0.00 O ATOM 204 CB ASN A 15 3.298 -7.567 3.869 1.00 0.00 C ATOM 205 CG ASN A 15 4.109 -8.596 4.632 1.00 0.00 C ATOM 206 OD1 ASN A 15 4.064 -9.788 4.329 1.00 0.00 O ATOM 207 ND2 ASN A 15 4.859 -8.138 5.628 1.00 0.00 N ATOM 0 H ASN A 15 0.836 -8.244 3.510 1.00 0.00 H new ATOM 0 HA ASN A 15 2.357 -7.074 5.735 1.00 0.00 H new ATOM 0 HB2 ASN A 15 2.940 -8.008 2.938 1.00 0.00 H new ATOM 0 HB3 ASN A 15 3.941 -6.729 3.599 1.00 0.00 H new ATOM 0 HD21 ASN A 15 5.428 -8.783 6.176 1.00 0.00 H new ATOM 0 HD22 ASN A 15 4.866 -7.141 5.845 1.00 0.00 H new ATOM 214 N VAL A 16 1.918 -4.699 5.245 1.00 0.00 N ATOM 215 CA VAL A 16 1.653 -3.287 4.999 1.00 0.00 C ATOM 216 C VAL A 16 2.748 -2.665 4.138 1.00 0.00 C ATOM 217 O VAL A 16 2.471 -1.860 3.249 1.00 0.00 O ATOM 218 CB VAL A 16 1.534 -2.498 6.318 1.00 0.00 C ATOM 219 CG1 VAL A 16 2.834 -2.570 7.106 1.00 0.00 C ATOM 220 CG2 VAL A 16 1.145 -1.052 6.046 1.00 0.00 C ATOM 0 H VAL A 16 2.196 -4.915 6.202 1.00 0.00 H new ATOM 0 HA VAL A 16 0.703 -3.230 4.468 1.00 0.00 H new ATOM 0 HB VAL A 16 0.747 -2.953 6.919 1.00 0.00 H new ATOM 0 HG11 VAL A 16 2.729 -2.007 8.033 1.00 0.00 H new ATOM 0 HG12 VAL A 16 3.062 -3.610 7.337 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.643 -2.144 6.513 1.00 0.00 H new ATOM 0 HG21 VAL A 16 1.066 -0.513 6.990 1.00 0.00 H new ATOM 0 HG22 VAL A 16 1.905 -0.582 5.422 1.00 0.00 H new ATOM 0 HG23 VAL A 16 0.185 -1.024 5.531 1.00 0.00 H new ATOM 230 N ALA A 17 3.993 -3.046 4.407 1.00 0.00 N ATOM 231 CA ALA A 17 5.128 -2.526 3.655 1.00 0.00 C ATOM 232 C ALA A 17 4.984 -2.834 2.169 1.00 0.00 C ATOM 233 O ALA A 17 5.181 -1.962 1.323 1.00 0.00 O ATOM 234 CB ALA A 17 6.428 -3.104 4.192 1.00 0.00 C ATOM 0 H ALA A 17 4.240 -3.712 5.139 1.00 0.00 H new ATOM 0 HA ALA A 17 5.149 -1.443 3.777 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.267 -2.706 3.620 1.00 0.00 H new ATOM 0 HB2 ALA A 17 6.542 -2.831 5.241 1.00 0.00 H new ATOM 0 HB3 ALA A 17 6.409 -4.190 4.100 1.00 0.00 H new ATOM 240 N ALA A 18 4.633 -4.078 1.859 1.00 0.00 N ATOM 241 CA ALA A 18 4.456 -4.500 0.474 1.00 0.00 C ATOM 242 C ALA A 18 3.411 -3.644 -0.238 1.00 0.00 C ATOM 243 O ALA A 18 3.374 -3.587 -1.467 1.00 0.00 O ATOM 244 CB ALA A 18 4.063 -5.968 0.419 1.00 0.00 C ATOM 0 H ALA A 18 4.466 -4.811 2.548 1.00 0.00 H new ATOM 0 HA ALA A 18 5.406 -4.366 -0.043 1.00 0.00 H new ATOM 0 HB1 ALA A 18 3.934 -6.271 -0.620 1.00 0.00 H new ATOM 0 HB2 ALA A 18 4.846 -6.572 0.879 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.128 -6.115 0.959 1.00 0.00 H new ATOM 250 N HIS A 19 2.560 -2.982 0.542 1.00 0.00 N ATOM 251 CA HIS A 19 1.515 -2.132 -0.014 1.00 0.00 C ATOM 252 C HIS A 19 2.037 -0.716 -0.257 1.00 0.00 C ATOM 253 O HIS A 19 2.134 -0.267 -1.399 1.00 0.00 O ATOM 254 CB HIS A 19 0.305 -2.108 0.933 1.00 0.00 C ATOM 255 CG HIS A 19 -0.556 -0.886 0.813 1.00 0.00 C ATOM 256 ND1 HIS A 19 -1.195 -0.566 -0.361 1.00 0.00 N ATOM 257 CD2 HIS A 19 -0.851 0.055 1.744 1.00 0.00 C ATOM 258 CE1 HIS A 19 -1.860 0.550 -0.122 1.00 0.00 C ATOM 259 NE2 HIS A 19 -1.681 0.964 1.141 1.00 0.00 N ATOM 0 H HIS A 19 2.575 -3.019 1.561 1.00 0.00 H new ATOM 0 HA HIS A 19 1.204 -2.543 -0.975 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -0.308 -2.989 0.741 1.00 0.00 H new ATOM 0 HB3 HIS A 19 0.662 -2.186 1.960 1.00 0.00 H new ATOM 0 HD1 HIS A 19 -1.162 -1.085 -1.239 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -0.499 0.083 2.765 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -2.470 1.063 -0.851 1.00 0.00 H new ATOM 267 N ILE A 20 2.361 -0.016 0.825 1.00 0.00 N ATOM 268 CA ILE A 20 2.861 1.352 0.734 1.00 0.00 C ATOM 269 C ILE A 20 4.155 1.434 -0.078 1.00 0.00 C ATOM 270 O ILE A 20 4.501 2.496 -0.595 1.00 0.00 O ATOM 271 CB ILE A 20 3.104 1.952 2.134 1.00 0.00 C ATOM 272 CG1 ILE A 20 3.510 3.424 2.022 1.00 0.00 C ATOM 273 CG2 ILE A 20 4.169 1.158 2.876 1.00 0.00 C ATOM 274 CD1 ILE A 20 2.980 4.283 3.149 1.00 0.00 C ATOM 0 H ILE A 20 2.286 -0.374 1.777 1.00 0.00 H new ATOM 0 HA ILE A 20 2.091 1.929 0.222 1.00 0.00 H new ATOM 0 HB ILE A 20 2.175 1.894 2.701 1.00 0.00 H new ATOM 0 HG12 ILE A 20 4.598 3.492 2.004 1.00 0.00 H new ATOM 0 HG13 ILE A 20 3.150 3.821 1.073 1.00 0.00 H new ATOM 0 HG21 ILE A 20 4.328 1.595 3.862 1.00 0.00 H new ATOM 0 HG22 ILE A 20 3.842 0.124 2.986 1.00 0.00 H new ATOM 0 HG23 ILE A 20 5.102 1.185 2.313 1.00 0.00 H new ATOM 0 HD11 ILE A 20 3.306 5.313 3.006 1.00 0.00 H new ATOM 0 HD12 ILE A 20 1.891 4.245 3.154 1.00 0.00 H new ATOM 0 HD13 ILE A 20 3.361 3.911 4.100 1.00 0.00 H new ATOM 286 N THR A 21 4.869 0.316 -0.185 1.00 0.00 N ATOM 287 CA THR A 21 6.124 0.280 -0.934 1.00 0.00 C ATOM 288 C THR A 21 5.966 0.929 -2.307 1.00 0.00 C ATOM 289 O THR A 21 6.785 1.751 -2.714 1.00 0.00 O ATOM 290 CB THR A 21 6.611 -1.160 -1.094 1.00 0.00 C ATOM 291 OG1 THR A 21 7.818 -1.201 -1.837 1.00 0.00 O ATOM 292 CG2 THR A 21 5.612 -2.054 -1.795 1.00 0.00 C ATOM 0 H THR A 21 4.602 -0.574 0.235 1.00 0.00 H new ATOM 0 HA THR A 21 6.864 0.846 -0.369 1.00 0.00 H new ATOM 0 HB THR A 21 6.758 -1.530 -0.079 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.115 -2.131 -1.928 1.00 0.00 H new ATOM 0 HG21 THR A 21 6.020 -3.062 -1.876 1.00 0.00 H new ATOM 0 HG22 THR A 21 4.685 -2.083 -1.223 1.00 0.00 H new ATOM 0 HG23 THR A 21 5.411 -1.663 -2.792 1.00 0.00 H new ATOM 300 N HIS A 22 4.905 0.554 -3.013 1.00 0.00 N ATOM 301 CA HIS A 22 4.636 1.100 -4.339 1.00 0.00 C ATOM 302 C HIS A 22 3.429 2.032 -4.308 1.00 0.00 C ATOM 303 O HIS A 22 3.329 2.960 -5.112 1.00 0.00 O ATOM 304 CB HIS A 22 4.400 -0.031 -5.342 1.00 0.00 C ATOM 305 CG HIS A 22 3.208 -0.878 -5.021 1.00 0.00 C ATOM 306 ND1 HIS A 22 3.287 -2.039 -4.280 1.00 0.00 N ATOM 307 CD2 HIS A 22 1.902 -0.728 -5.343 1.00 0.00 C ATOM 308 CE1 HIS A 22 2.082 -2.567 -4.164 1.00 0.00 C ATOM 309 NE2 HIS A 22 1.224 -1.791 -4.799 1.00 0.00 N ATOM 0 H HIS A 22 4.217 -0.126 -2.690 1.00 0.00 H new ATOM 0 HA HIS A 22 5.507 1.675 -4.652 1.00 0.00 H new ATOM 0 HB2 HIS A 22 4.274 0.397 -6.336 1.00 0.00 H new ATOM 0 HB3 HIS A 22 5.286 -0.664 -5.378 1.00 0.00 H new ATOM 0 HD1 HIS A 22 4.142 -2.429 -3.884 1.00 0.00 H new ATOM 0 HD2 HIS A 22 1.473 0.078 -5.920 1.00 0.00 H new ATOM 0 HE1 HIS A 22 1.840 -3.479 -3.639 1.00 0.00 H new ATOM 318 N CYS A 23 2.514 1.780 -3.378 1.00 0.00 N ATOM 319 CA CYS A 23 1.314 2.598 -3.244 1.00 0.00 C ATOM 320 C CYS A 23 1.609 3.872 -2.459 1.00 0.00 C ATOM 321 O CYS A 23 2.321 3.844 -1.456 1.00 0.00 O ATOM 322 CB CYS A 23 0.206 1.804 -2.551 1.00 0.00 C ATOM 323 SG CYS A 23 -0.590 0.555 -3.613 1.00 0.00 S ATOM 0 H CYS A 23 2.580 1.016 -2.706 1.00 0.00 H new ATOM 0 HA CYS A 23 0.981 2.877 -4.244 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.623 1.308 -1.675 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.554 2.498 -2.193 1.00 0.00 H new ATOM 0 HG CYS A 23 0.095 -0.549 -3.572 1.00 0.00 H new ATOM 328 N TYR A 24 1.055 4.987 -2.922 1.00 0.00 N ATOM 329 CA TYR A 24 1.259 6.272 -2.265 1.00 0.00 C ATOM 330 C TYR A 24 0.018 7.152 -2.392 1.00 0.00 C ATOM 331 O TYR A 24 -0.555 7.584 -1.393 1.00 0.00 O ATOM 332 CB TYR A 24 2.474 6.987 -2.861 1.00 0.00 C ATOM 333 CG TYR A 24 3.671 7.019 -1.937 1.00 0.00 C ATOM 334 CD1 TYR A 24 3.535 7.394 -0.606 1.00 0.00 C ATOM 335 CD2 TYR A 24 4.936 6.675 -2.397 1.00 0.00 C ATOM 336 CE1 TYR A 24 4.627 7.425 0.241 1.00 0.00 C ATOM 337 CE2 TYR A 24 6.032 6.703 -1.556 1.00 0.00 C ATOM 338 CZ TYR A 24 5.873 7.078 -0.239 1.00 0.00 C ATOM 339 OH TYR A 24 6.963 7.108 0.601 1.00 0.00 O ATOM 0 H TYR A 24 0.461 5.027 -3.750 1.00 0.00 H new ATOM 0 HA TYR A 24 1.441 6.086 -1.207 1.00 0.00 H new ATOM 0 HB2 TYR A 24 2.756 6.493 -3.791 1.00 0.00 H new ATOM 0 HB3 TYR A 24 2.195 8.009 -3.116 1.00 0.00 H new ATOM 0 HD1 TYR A 24 2.561 7.666 -0.227 1.00 0.00 H new ATOM 0 HD2 TYR A 24 5.065 6.381 -3.428 1.00 0.00 H new ATOM 0 HE1 TYR A 24 4.505 7.719 1.273 1.00 0.00 H new ATOM 0 HE2 TYR A 24 7.009 6.432 -1.929 1.00 0.00 H new ATOM 0 HH TYR A 24 7.764 6.835 0.107 1.00 0.00 H new