USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=10 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+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 5 CYS SG : rot -103:sc= 0.205 USER MOD Set 1.3: A 10 CYS SG : rot 97:sc= -0.898 USER MOD Set 1.4: A 19 HIS : no HE2:sc= -2.44 K(o=-7.6,f=-9) USER MOD Set 1.5: A 22 HIS : no HE2:sc= -1.06 K(o=-7.6,f=-14) USER MOD Set 1.6: A 23 CYS SG : rot 77:sc= -3.38! 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= -0.0298 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= -0.0144 X(o=-0.014,f=-0.18) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= -0.118 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -2.648 1.844 4.410 1.00 0.00 N ATOM 2 CA PHE A 1 -2.787 0.428 4.842 1.00 0.00 C ATOM 3 C PHE A 1 -3.190 -0.468 3.675 1.00 0.00 C ATOM 4 O PHE A 1 -4.024 -0.092 2.850 1.00 0.00 O ATOM 5 CB PHE A 1 -3.838 0.358 5.949 1.00 0.00 C ATOM 6 CG PHE A 1 -3.266 0.498 7.331 1.00 0.00 C ATOM 7 CD1 PHE A 1 -2.319 -0.400 7.798 1.00 0.00 C ATOM 8 CD2 PHE A 1 -3.674 1.529 8.163 1.00 0.00 C ATOM 9 CE1 PHE A 1 -1.791 -0.273 9.069 1.00 0.00 C ATOM 10 CE2 PHE A 1 -3.150 1.660 9.435 1.00 0.00 C ATOM 11 CZ PHE A 1 -2.207 0.758 9.889 1.00 0.00 C ATOM 0 H1 PHE A 1 -2.373 2.430 5.224 1.00 0.00 H new ATOM 0 H2 PHE A 1 -1.918 1.912 3.672 1.00 0.00 H new ATOM 0 H3 PHE A 1 -3.556 2.182 4.031 1.00 0.00 H new ATOM 0 HA PHE A 1 -1.826 0.071 5.213 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -4.575 1.145 5.789 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -4.366 -0.593 5.878 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -1.990 -1.208 7.161 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -4.410 2.238 7.813 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -1.054 -0.979 9.421 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -3.477 2.467 10.074 1.00 0.00 H new ATOM 0 HZ PHE A 1 -1.796 0.859 10.883 1.00 0.00 H new ATOM 23 N VAL A 2 -2.595 -1.654 3.612 1.00 0.00 N ATOM 24 CA VAL A 2 -2.892 -2.603 2.547 1.00 0.00 C ATOM 25 C VAL A 2 -4.370 -2.982 2.547 1.00 0.00 C ATOM 26 O VAL A 2 -4.948 -3.270 1.498 1.00 0.00 O ATOM 27 CB VAL A 2 -2.040 -3.882 2.679 1.00 0.00 C ATOM 28 CG1 VAL A 2 -2.343 -4.595 3.989 1.00 0.00 C ATOM 29 CG2 VAL A 2 -2.271 -4.806 1.493 1.00 0.00 C ATOM 0 H VAL A 2 -1.904 -1.981 4.287 1.00 0.00 H new ATOM 0 HA VAL A 2 -2.647 -2.111 1.605 1.00 0.00 H new ATOM 0 HB VAL A 2 -0.989 -3.595 2.684 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -1.732 -5.495 4.063 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -2.117 -3.933 4.825 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -3.398 -4.869 4.019 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -1.661 -5.702 1.606 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -3.323 -5.087 1.450 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -1.995 -4.292 0.572 1.00 0.00 H new ATOM 39 N SER A 3 -4.976 -2.980 3.729 1.00 0.00 N ATOM 40 CA SER A 3 -6.387 -3.323 3.866 1.00 0.00 C ATOM 41 C SER A 3 -7.268 -2.297 3.162 1.00 0.00 C ATOM 42 O SER A 3 -8.344 -2.625 2.663 1.00 0.00 O ATOM 43 CB SER A 3 -6.770 -3.413 5.344 1.00 0.00 C ATOM 44 OG SER A 3 -6.633 -4.738 5.827 1.00 0.00 O ATOM 0 H SER A 3 -4.512 -2.745 4.606 1.00 0.00 H new ATOM 0 HA SER A 3 -6.546 -4.294 3.397 1.00 0.00 H new ATOM 0 HB2 SER A 3 -6.139 -2.743 5.928 1.00 0.00 H new ATOM 0 HB3 SER A 3 -7.799 -3.079 5.477 1.00 0.00 H new ATOM 0 HG SER A 3 -6.882 -4.768 6.774 1.00 0.00 H new ATOM 50 N THR A 4 -6.804 -1.051 3.124 1.00 0.00 N ATOM 51 CA THR A 4 -7.551 0.023 2.481 1.00 0.00 C ATOM 52 C THR A 4 -6.884 0.449 1.176 1.00 0.00 C ATOM 53 O THR A 4 -7.024 1.592 0.740 1.00 0.00 O ATOM 54 CB THR A 4 -7.669 1.224 3.421 1.00 0.00 C ATOM 55 OG1 THR A 4 -7.707 0.801 4.772 1.00 0.00 O ATOM 56 CG2 THR A 4 -8.903 2.063 3.167 1.00 0.00 C ATOM 0 H THR A 4 -5.915 -0.761 3.531 1.00 0.00 H new ATOM 0 HA THR A 4 -8.549 -0.352 2.252 1.00 0.00 H new ATOM 0 HB THR A 4 -6.788 1.834 3.223 1.00 0.00 H new ATOM 0 HG1 THR A 4 -7.781 1.583 5.358 1.00 0.00 H new ATOM 0 HG21 THR A 4 -8.926 2.898 3.867 1.00 0.00 H new ATOM 0 HG22 THR A 4 -8.879 2.446 2.147 1.00 0.00 H new ATOM 0 HG23 THR A 4 -9.794 1.450 3.304 1.00 0.00 H new ATOM 64 N CYS A 5 -6.158 -0.477 0.556 1.00 0.00 N ATOM 65 CA CYS A 5 -5.472 -0.195 -0.700 1.00 0.00 C ATOM 66 C CYS A 5 -6.474 0.093 -1.814 1.00 0.00 C ATOM 67 O CYS A 5 -7.628 -0.330 -1.747 1.00 0.00 O ATOM 68 CB CYS A 5 -4.577 -1.372 -1.092 1.00 0.00 C ATOM 69 SG CYS A 5 -3.679 -1.136 -2.660 1.00 0.00 S ATOM 0 H CYS A 5 -6.030 -1.428 0.903 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.852 0.690 -0.557 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.854 -1.546 -0.295 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -5.190 -2.270 -1.168 1.00 0.00 H new ATOM 0 HG CYS A 5 -4.259 -1.822 -3.600 1.00 0.00 H new ATOM 74 N TYR A 6 -6.026 0.817 -2.835 1.00 0.00 N ATOM 75 CA TYR A 6 -6.885 1.161 -3.961 1.00 0.00 C ATOM 76 C TYR A 6 -6.678 0.194 -5.123 1.00 0.00 C ATOM 77 O TYR A 6 -7.641 -0.292 -5.717 1.00 0.00 O ATOM 78 CB TYR A 6 -6.611 2.594 -4.421 1.00 0.00 C ATOM 79 CG TYR A 6 -5.177 2.835 -4.835 1.00 0.00 C ATOM 80 CD1 TYR A 6 -4.217 3.203 -3.900 1.00 0.00 C ATOM 81 CD2 TYR A 6 -4.784 2.696 -6.160 1.00 0.00 C ATOM 82 CE1 TYR A 6 -2.904 3.424 -4.276 1.00 0.00 C ATOM 83 CE2 TYR A 6 -3.474 2.915 -6.542 1.00 0.00 C ATOM 84 CZ TYR A 6 -2.539 3.280 -5.597 1.00 0.00 C ATOM 85 OH TYR A 6 -1.234 3.500 -5.974 1.00 0.00 O ATOM 0 H TYR A 6 -5.074 1.176 -2.905 1.00 0.00 H new ATOM 0 HA TYR A 6 -7.920 1.084 -3.629 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -7.266 2.829 -5.260 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -6.867 3.281 -3.614 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -4.500 3.318 -2.864 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -5.514 2.412 -6.904 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -2.169 3.708 -3.538 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -3.184 2.801 -7.576 1.00 0.00 H new ATOM 0 HH TYR A 6 -1.143 3.355 -6.939 1.00 0.00 H new ATOM 95 N LEU A 7 -5.418 -0.079 -5.444 1.00 0.00 N ATOM 96 CA LEU A 7 -5.088 -0.987 -6.536 1.00 0.00 C ATOM 97 C LEU A 7 -5.053 -2.436 -6.052 1.00 0.00 C ATOM 98 O LEU A 7 -4.658 -2.709 -4.918 1.00 0.00 O ATOM 99 CB LEU A 7 -3.738 -0.611 -7.150 1.00 0.00 C ATOM 100 CG LEU A 7 -2.530 -0.819 -6.236 1.00 0.00 C ATOM 101 CD1 LEU A 7 -2.043 -2.258 -6.313 1.00 0.00 C ATOM 102 CD2 LEU A 7 -1.412 0.145 -6.603 1.00 0.00 C ATOM 0 H LEU A 7 -4.609 0.315 -4.964 1.00 0.00 H new ATOM 0 HA LEU A 7 -5.864 -0.896 -7.296 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -3.593 -1.197 -8.057 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -3.772 0.437 -7.449 1.00 0.00 H new ATOM 0 HG LEU A 7 -2.836 -0.616 -5.210 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -1.183 -2.387 -5.656 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -2.842 -2.930 -6.000 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -1.754 -2.490 -7.338 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -0.560 -0.017 -5.942 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.108 -0.026 -7.636 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -1.765 1.170 -6.494 1.00 0.00 H new ATOM 114 N PRO A 8 -5.470 -3.385 -6.907 1.00 0.00 N ATOM 115 CA PRO A 8 -5.485 -4.808 -6.560 1.00 0.00 C ATOM 116 C PRO A 8 -4.092 -5.429 -6.595 1.00 0.00 C ATOM 117 O PRO A 8 -3.099 -4.740 -6.828 1.00 0.00 O ATOM 118 CB PRO A 8 -6.370 -5.420 -7.645 1.00 0.00 C ATOM 119 CG PRO A 8 -6.178 -4.534 -8.826 1.00 0.00 C ATOM 120 CD PRO A 8 -5.959 -3.147 -8.280 1.00 0.00 C ATOM 0 HA PRO A 8 -5.845 -4.979 -5.546 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -6.075 -6.446 -7.866 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -7.415 -5.448 -7.336 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -5.324 -4.858 -9.421 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -7.050 -4.562 -9.479 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -5.232 -2.593 -8.874 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -6.881 -2.566 -8.282 1.00 0.00 H new ATOM 128 N LYS A 9 -4.027 -6.737 -6.363 1.00 0.00 N ATOM 129 CA LYS A 9 -2.757 -7.454 -6.368 1.00 0.00 C ATOM 130 C LYS A 9 -1.801 -6.881 -5.326 1.00 0.00 C ATOM 131 O LYS A 9 -0.583 -6.910 -5.504 1.00 0.00 O ATOM 132 CB LYS A 9 -2.116 -7.384 -7.756 1.00 0.00 C ATOM 133 CG LYS A 9 -2.675 -8.403 -8.735 1.00 0.00 C ATOM 134 CD LYS A 9 -1.959 -8.339 -10.075 1.00 0.00 C ATOM 135 CE LYS A 9 -1.915 -9.702 -10.748 1.00 0.00 C ATOM 136 NZ LYS A 9 -1.808 -9.586 -12.229 1.00 0.00 N ATOM 0 H LYS A 9 -4.840 -7.322 -6.169 1.00 0.00 H new ATOM 0 HA LYS A 9 -2.956 -8.496 -6.116 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -2.260 -6.383 -8.164 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -1.041 -7.537 -7.659 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -2.576 -9.404 -8.316 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -3.740 -8.223 -8.881 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -2.466 -7.627 -10.726 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -0.943 -7.971 -9.929 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -1.066 -10.269 -10.366 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -2.814 -10.263 -10.492 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -1.781 -10.536 -12.651 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -2.631 -9.067 -12.597 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -0.937 -9.073 -12.475 1.00 0.00 H new ATOM 150 N CYS A 10 -2.360 -6.360 -4.239 1.00 0.00 N ATOM 151 CA CYS A 10 -1.557 -5.780 -3.169 1.00 0.00 C ATOM 152 C CYS A 10 -1.705 -6.581 -1.879 1.00 0.00 C ATOM 153 O CYS A 10 -0.751 -6.728 -1.116 1.00 0.00 O ATOM 154 CB CYS A 10 -1.963 -4.325 -2.929 1.00 0.00 C ATOM 155 SG CYS A 10 -0.568 -3.216 -2.552 1.00 0.00 S ATOM 0 H CYS A 10 -3.366 -6.328 -4.076 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.512 -5.813 -3.476 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.480 -3.953 -3.813 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.675 -4.289 -2.104 1.00 0.00 H new ATOM 0 HG CYS A 10 -0.199 -2.599 -3.635 1.00 0.00 H new ATOM 160 N ALA A 11 -2.907 -7.097 -1.642 1.00 0.00 N ATOM 161 CA ALA A 11 -3.178 -7.883 -0.444 1.00 0.00 C ATOM 162 C ALA A 11 -2.773 -9.341 -0.639 1.00 0.00 C ATOM 163 O ALA A 11 -3.591 -10.249 -0.495 1.00 0.00 O ATOM 164 CB ALA A 11 -4.651 -7.785 -0.074 1.00 0.00 C ATOM 0 H ALA A 11 -3.708 -6.985 -2.263 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.581 -7.476 0.372 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -4.841 -8.376 0.822 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -4.910 -6.743 0.117 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -5.259 -8.165 -0.895 1.00 0.00 H new ATOM 170 N ALA A 12 -1.503 -9.558 -0.967 1.00 0.00 N ATOM 171 CA ALA A 12 -0.987 -10.904 -1.179 1.00 0.00 C ATOM 172 C ALA A 12 0.003 -11.291 -0.088 1.00 0.00 C ATOM 173 O ALA A 12 0.101 -12.458 0.293 1.00 0.00 O ATOM 174 CB ALA A 12 -0.334 -11.009 -2.550 1.00 0.00 C ATOM 0 H ALA A 12 -0.813 -8.818 -1.092 1.00 0.00 H new ATOM 0 HA ALA A 12 -1.825 -11.599 -1.134 1.00 0.00 H new ATOM 0 HB1 ALA A 12 0.047 -12.020 -2.695 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -1.070 -10.785 -3.322 1.00 0.00 H new ATOM 0 HB3 ALA A 12 0.489 -10.298 -2.616 1.00 0.00 H new ATOM 180 N ALA A 13 0.737 -10.303 0.413 1.00 0.00 N ATOM 181 CA ALA A 13 1.722 -10.537 1.463 1.00 0.00 C ATOM 182 C ALA A 13 1.125 -10.293 2.847 1.00 0.00 C ATOM 183 O ALA A 13 1.647 -10.779 3.851 1.00 0.00 O ATOM 184 CB ALA A 13 2.940 -9.650 1.250 1.00 0.00 C ATOM 0 H ALA A 13 0.668 -9.332 0.109 1.00 0.00 H new ATOM 0 HA ALA A 13 2.029 -11.581 1.409 1.00 0.00 H new ATOM 0 HB1 ALA A 13 3.667 -9.835 2.041 1.00 0.00 H new ATOM 0 HB2 ALA A 13 3.390 -9.876 0.283 1.00 0.00 H new ATOM 0 HB3 ALA A 13 2.636 -8.603 1.273 1.00 0.00 H new ATOM 190 N ALA A 14 0.030 -9.539 2.896 1.00 0.00 N ATOM 191 CA ALA A 14 -0.634 -9.231 4.158 1.00 0.00 C ATOM 192 C ALA A 14 0.243 -8.346 5.036 1.00 0.00 C ATOM 193 O ALA A 14 0.188 -8.423 6.264 1.00 0.00 O ATOM 194 CB ALA A 14 -0.999 -10.513 4.893 1.00 0.00 C ATOM 0 H ALA A 14 -0.416 -9.130 2.075 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.550 -8.684 3.934 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.493 -10.266 5.832 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -1.671 -11.108 4.275 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -0.094 -11.085 5.099 1.00 0.00 H new ATOM 200 N ASN A 15 1.051 -7.505 4.399 1.00 0.00 N ATOM 201 CA ASN A 15 1.940 -6.602 5.122 1.00 0.00 C ATOM 202 C ASN A 15 1.752 -5.164 4.650 1.00 0.00 C ATOM 203 O ASN A 15 1.701 -4.895 3.450 1.00 0.00 O ATOM 204 CB ASN A 15 3.397 -7.031 4.932 1.00 0.00 C ATOM 205 CG ASN A 15 3.934 -7.796 6.126 1.00 0.00 C ATOM 206 OD1 ASN A 15 3.199 -8.525 6.793 1.00 0.00 O ATOM 207 ND2 ASN A 15 5.222 -7.634 6.402 1.00 0.00 N ATOM 0 H ASN A 15 1.109 -7.430 3.383 1.00 0.00 H new ATOM 0 HA ASN A 15 1.690 -6.652 6.182 1.00 0.00 H new ATOM 0 HB2 ASN A 15 3.477 -7.652 4.040 1.00 0.00 H new ATOM 0 HB3 ASN A 15 4.014 -6.148 4.762 1.00 0.00 H new ATOM 0 HD21 ASN A 15 5.639 -8.124 7.194 1.00 0.00 H new ATOM 0 HD22 ASN A 15 5.794 -7.020 5.823 1.00 0.00 H new ATOM 214 N VAL A 16 1.651 -4.243 5.603 1.00 0.00 N ATOM 215 CA VAL A 16 1.468 -2.833 5.284 1.00 0.00 C ATOM 216 C VAL A 16 2.621 -2.307 4.434 1.00 0.00 C ATOM 217 O VAL A 16 2.413 -1.545 3.490 1.00 0.00 O ATOM 218 CB VAL A 16 1.349 -1.978 6.562 1.00 0.00 C ATOM 219 CG1 VAL A 16 2.618 -2.077 7.395 1.00 0.00 C ATOM 220 CG2 VAL A 16 1.042 -0.529 6.214 1.00 0.00 C ATOM 0 H VAL A 16 1.693 -4.448 6.601 1.00 0.00 H new ATOM 0 HA VAL A 16 0.540 -2.754 4.718 1.00 0.00 H new ATOM 0 HB VAL A 16 0.522 -2.366 7.156 1.00 0.00 H new ATOM 0 HG11 VAL A 16 2.513 -1.467 8.292 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.786 -3.115 7.681 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.466 -1.720 6.810 1.00 0.00 H new ATOM 0 HG21 VAL A 16 0.962 0.056 7.130 1.00 0.00 H new ATOM 0 HG22 VAL A 16 1.843 -0.126 5.595 1.00 0.00 H new ATOM 0 HG23 VAL A 16 0.100 -0.478 5.668 1.00 0.00 H new ATOM 230 N ALA A 17 3.838 -2.720 4.776 1.00 0.00 N ATOM 231 CA ALA A 17 5.022 -2.290 4.041 1.00 0.00 C ATOM 232 C ALA A 17 4.930 -2.695 2.575 1.00 0.00 C ATOM 233 O ALA A 17 5.173 -1.884 1.681 1.00 0.00 O ATOM 234 CB ALA A 17 6.276 -2.872 4.675 1.00 0.00 C ATOM 0 H ALA A 17 4.029 -3.350 5.555 1.00 0.00 H new ATOM 0 HA ALA A 17 5.077 -1.202 4.089 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.152 -2.543 4.116 1.00 0.00 H new ATOM 0 HB2 ALA A 17 6.354 -2.530 5.707 1.00 0.00 H new ATOM 0 HB3 ALA A 17 6.221 -3.960 4.656 1.00 0.00 H new ATOM 240 N ALA A 18 4.572 -3.952 2.334 1.00 0.00 N ATOM 241 CA ALA A 18 4.442 -4.464 0.974 1.00 0.00 C ATOM 242 C ALA A 18 3.424 -3.656 0.173 1.00 0.00 C ATOM 243 O ALA A 18 3.425 -3.686 -1.058 1.00 0.00 O ATOM 244 CB ALA A 18 4.047 -5.933 1.001 1.00 0.00 C ATOM 0 H ALA A 18 4.367 -4.635 3.063 1.00 0.00 H new ATOM 0 HA ALA A 18 5.410 -4.365 0.482 1.00 0.00 H new ATOM 0 HB1 ALA A 18 3.953 -6.303 -0.020 1.00 0.00 H new ATOM 0 HB2 ALA A 18 4.812 -6.506 1.526 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.093 -6.044 1.516 1.00 0.00 H new ATOM 250 N HIS A 19 2.554 -2.937 0.876 1.00 0.00 N ATOM 251 CA HIS A 19 1.532 -2.124 0.229 1.00 0.00 C ATOM 252 C HIS A 19 2.066 -0.725 -0.082 1.00 0.00 C ATOM 253 O HIS A 19 2.188 -0.342 -1.245 1.00 0.00 O ATOM 254 CB HIS A 19 0.286 -2.042 1.124 1.00 0.00 C ATOM 255 CG HIS A 19 -0.557 -0.819 0.905 1.00 0.00 C ATOM 256 ND1 HIS A 19 -1.136 -0.553 -0.310 1.00 0.00 N ATOM 257 CD2 HIS A 19 -0.884 0.166 1.777 1.00 0.00 C ATOM 258 CE1 HIS A 19 -1.798 0.579 -0.157 1.00 0.00 C ATOM 259 NE2 HIS A 19 -1.674 1.054 1.092 1.00 0.00 N ATOM 0 H HIS A 19 2.537 -2.902 1.895 1.00 0.00 H new ATOM 0 HA HIS A 19 1.257 -2.595 -0.715 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -0.328 -2.926 0.953 1.00 0.00 H new ATOM 0 HB3 HIS A 19 0.601 -2.069 2.167 1.00 0.00 H new ATOM 0 HD1 HIS A 19 -1.069 -1.115 -1.158 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -0.581 0.238 2.811 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -2.367 1.061 -0.938 1.00 0.00 H new ATOM 267 N ILE A 20 2.376 0.030 0.966 1.00 0.00 N ATOM 268 CA ILE A 20 2.885 1.389 0.808 1.00 0.00 C ATOM 269 C ILE A 20 4.209 1.416 0.043 1.00 0.00 C ATOM 270 O ILE A 20 4.593 2.449 -0.505 1.00 0.00 O ATOM 271 CB ILE A 20 3.080 2.074 2.177 1.00 0.00 C ATOM 272 CG1 ILE A 20 3.492 3.536 1.990 1.00 0.00 C ATOM 273 CG2 ILE A 20 4.114 1.327 3.006 1.00 0.00 C ATOM 274 CD1 ILE A 20 3.016 4.445 3.103 1.00 0.00 C ATOM 0 H ILE A 20 2.284 -0.275 1.935 1.00 0.00 H new ATOM 0 HA ILE A 20 2.137 1.935 0.232 1.00 0.00 H new ATOM 0 HB ILE A 20 2.131 2.050 2.713 1.00 0.00 H new ATOM 0 HG12 ILE A 20 4.579 3.593 1.924 1.00 0.00 H new ATOM 0 HG13 ILE A 20 3.096 3.898 1.041 1.00 0.00 H new ATOM 0 HG21 ILE A 20 4.238 1.825 3.968 1.00 0.00 H new ATOM 0 HG22 ILE A 20 3.779 0.302 3.168 1.00 0.00 H new ATOM 0 HG23 ILE A 20 5.067 1.318 2.477 1.00 0.00 H new ATOM 0 HD11 ILE A 20 3.344 5.465 2.905 1.00 0.00 H new ATOM 0 HD12 ILE A 20 1.928 4.417 3.155 1.00 0.00 H new ATOM 0 HD13 ILE A 20 3.433 4.108 4.052 1.00 0.00 H new ATOM 286 N THR A 21 4.906 0.282 0.009 1.00 0.00 N ATOM 287 CA THR A 21 6.187 0.195 -0.690 1.00 0.00 C ATOM 288 C THR A 21 6.090 0.784 -2.095 1.00 0.00 C ATOM 289 O THR A 21 6.934 1.582 -2.504 1.00 0.00 O ATOM 290 CB THR A 21 6.655 -1.260 -0.769 1.00 0.00 C ATOM 291 OG1 THR A 21 7.873 -1.355 -1.487 1.00 0.00 O ATOM 292 CG2 THR A 21 5.655 -2.174 -1.441 1.00 0.00 C ATOM 0 H THR A 21 4.607 -0.585 0.455 1.00 0.00 H new ATOM 0 HA THR A 21 6.915 0.775 -0.123 1.00 0.00 H new ATOM 0 HB THR A 21 6.779 -1.581 0.265 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.158 -2.292 -1.526 1.00 0.00 H new ATOM 0 HG21 THR A 21 6.049 -3.190 -1.464 1.00 0.00 H new ATOM 0 HG22 THR A 21 4.718 -2.160 -0.884 1.00 0.00 H new ATOM 0 HG23 THR A 21 5.476 -1.831 -2.460 1.00 0.00 H new ATOM 300 N HIS A 22 5.055 0.386 -2.828 1.00 0.00 N ATOM 301 CA HIS A 22 4.847 0.876 -4.186 1.00 0.00 C ATOM 302 C HIS A 22 3.653 1.825 -4.243 1.00 0.00 C ATOM 303 O HIS A 22 3.600 2.721 -5.085 1.00 0.00 O ATOM 304 CB HIS A 22 4.630 -0.295 -5.146 1.00 0.00 C ATOM 305 CG HIS A 22 3.407 -1.102 -4.840 1.00 0.00 C ATOM 306 ND1 HIS A 22 3.442 -2.284 -4.129 1.00 0.00 N ATOM 307 CD2 HIS A 22 2.105 -0.893 -5.152 1.00 0.00 C ATOM 308 CE1 HIS A 22 2.217 -2.766 -4.019 1.00 0.00 C ATOM 309 NE2 HIS A 22 1.388 -1.940 -4.629 1.00 0.00 N ATOM 0 H HIS A 22 4.348 -0.274 -2.505 1.00 0.00 H new ATOM 0 HA HIS A 22 5.739 1.424 -4.490 1.00 0.00 H new ATOM 0 HB2 HIS A 22 4.557 0.089 -6.163 1.00 0.00 H new ATOM 0 HB3 HIS A 22 5.503 -0.947 -5.114 1.00 0.00 H new ATOM 0 HD1 HIS A 22 4.283 -2.718 -3.748 1.00 0.00 H new ATOM 0 HD2 HIS A 22 1.706 -0.058 -5.709 1.00 0.00 H new ATOM 0 HE1 HIS A 22 1.941 -3.681 -3.515 1.00 0.00 H new ATOM 318 N CYS A 23 2.696 1.620 -3.343 1.00 0.00 N ATOM 319 CA CYS A 23 1.504 2.457 -3.291 1.00 0.00 C ATOM 320 C CYS A 23 1.790 3.769 -2.569 1.00 0.00 C ATOM 321 O CYS A 23 1.919 3.801 -1.345 1.00 0.00 O ATOM 322 CB CYS A 23 0.365 1.713 -2.590 1.00 0.00 C ATOM 323 SG CYS A 23 -0.399 0.405 -3.602 1.00 0.00 S ATOM 0 H CYS A 23 2.724 0.881 -2.640 1.00 0.00 H new ATOM 0 HA CYS A 23 1.206 2.685 -4.314 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.746 1.270 -1.670 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.403 2.432 -2.304 1.00 0.00 H new ATOM 0 HG CYS A 23 0.372 -0.642 -3.612 1.00 0.00 H new ATOM 328 N TYR A 24 1.889 4.851 -3.335 1.00 0.00 N ATOM 329 CA TYR A 24 2.159 6.167 -2.767 1.00 0.00 C ATOM 330 C TYR A 24 1.344 7.243 -3.476 1.00 0.00 C ATOM 331 O TYR A 24 0.541 6.946 -4.360 1.00 0.00 O ATOM 332 CB TYR A 24 3.651 6.491 -2.868 1.00 0.00 C ATOM 333 CG TYR A 24 4.453 6.031 -1.671 1.00 0.00 C ATOM 334 CD1 TYR A 24 4.068 6.371 -0.381 1.00 0.00 C ATOM 335 CD2 TYR A 24 5.595 5.257 -1.832 1.00 0.00 C ATOM 336 CE1 TYR A 24 4.799 5.952 0.716 1.00 0.00 C ATOM 337 CE2 TYR A 24 6.330 4.834 -0.742 1.00 0.00 C ATOM 338 CZ TYR A 24 5.928 5.185 0.530 1.00 0.00 C ATOM 339 OH TYR A 24 6.658 4.765 1.619 1.00 0.00 O ATOM 0 H TYR A 24 1.786 4.842 -4.350 1.00 0.00 H new ATOM 0 HA TYR A 24 1.868 6.150 -1.717 1.00 0.00 H new ATOM 0 HB2 TYR A 24 4.055 6.025 -3.767 1.00 0.00 H new ATOM 0 HB3 TYR A 24 3.773 7.568 -2.985 1.00 0.00 H new ATOM 0 HD1 TYR A 24 3.183 6.972 -0.232 1.00 0.00 H new ATOM 0 HD2 TYR A 24 5.914 4.981 -2.826 1.00 0.00 H new ATOM 0 HE1 TYR A 24 4.486 6.225 1.713 1.00 0.00 H new ATOM 0 HE2 TYR A 24 7.215 4.232 -0.885 1.00 0.00 H new ATOM 0 HH TYR A 24 7.423 4.233 1.315 1.00 0.00 H new