USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 189 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 Single : A 1 GLY N :NH3+ 180:sc= -0.134 (180deg=-0.134) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 HIS : no HD1:sc= -2.06! K(o=-2.1!,f=-1.2) USER MOD Single : A 11 HIS : no HD1:sc= -0.731 K(o=-0.73,f=-3!) USER MOD Single : A 14 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0239) USER MOD Single : A 15 HIS : no HD1:sc= -1 X(o=-1,f=-0.79) USER MOD Single : A 18 HIS : no HE2:sc= -1.67 K(o=-1.7,f=-3.2) USER MOD Single : A 22 ASN : amide:sc= -0.962 K(o=-0.96,f=-1.9!) USER MOD Single : A 23 HIS : no HD1:sc= -3.14! C(o=-3.1!,f=-2.1!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 67.762 19.744 -6.307 1.00 0.00 N ATOM 2 CA GLY A 1 68.451 18.551 -5.851 1.00 0.00 C ATOM 3 C GLY A 1 67.484 17.443 -5.481 1.00 0.00 C ATOM 4 O GLY A 1 67.889 16.398 -4.973 1.00 0.00 O ATOM 0 H1 GLY A 1 68.459 20.476 -6.550 1.00 0.00 H new ATOM 0 H2 GLY A 1 67.193 19.516 -7.147 1.00 0.00 H new ATOM 0 H3 GLY A 1 67.140 20.095 -5.552 1.00 0.00 H new ATOM 0 HA2 GLY A 1 69.123 18.199 -6.634 1.00 0.00 H new ATOM 0 HA3 GLY A 1 69.068 18.797 -4.987 1.00 0.00 H new ATOM 10 N TRP A 2 66.198 17.675 -5.738 1.00 0.00 N ATOM 11 CA TRP A 2 65.168 16.683 -5.426 1.00 0.00 C ATOM 12 C TRP A 2 63.925 16.917 -6.278 1.00 0.00 C ATOM 13 O TRP A 2 63.480 16.028 -7.004 1.00 0.00 O ATOM 14 CB TRP A 2 64.790 16.767 -3.946 1.00 0.00 C ATOM 15 CG TRP A 2 66.015 16.609 -3.106 1.00 0.00 C ATOM 16 CD1 TRP A 2 66.594 15.427 -2.787 1.00 0.00 C ATOM 17 CD2 TRP A 2 66.821 17.644 -2.472 1.00 0.00 C ATOM 18 NE1 TRP A 2 67.704 15.667 -1.997 1.00 0.00 N ATOM 19 CE2 TRP A 2 67.891 17.016 -1.772 1.00 0.00 C ATOM 20 CE3 TRP A 2 66.734 19.059 -2.433 1.00 0.00 C ATOM 21 CZ2 TRP A 2 68.842 17.765 -1.058 1.00 0.00 C ATOM 22 CZ3 TRP A 2 67.688 19.818 -1.715 1.00 0.00 C ATOM 23 CH2 TRP A 2 68.741 19.170 -1.028 1.00 0.00 C ATOM 0 H TRP A 2 65.845 18.535 -6.158 1.00 0.00 H new ATOM 0 HA TRP A 2 65.568 15.693 -5.645 1.00 0.00 H new ATOM 0 HB2 TRP A 2 64.314 17.725 -3.736 1.00 0.00 H new ATOM 0 HB3 TRP A 2 64.066 15.990 -3.701 1.00 0.00 H new ATOM 0 HD1 TRP A 2 66.245 14.454 -3.099 1.00 0.00 H new ATOM 0 HE1 TRP A 2 68.311 14.936 -1.626 1.00 0.00 H new ATOM 0 HE3 TRP A 2 65.933 19.561 -2.955 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 69.645 17.267 -0.536 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 67.612 20.895 -1.691 1.00 0.00 H new ATOM 0 HH2 TRP A 2 69.467 19.752 -0.481 1.00 0.00 H new ATOM 34 N GLY A 3 63.365 18.121 -6.183 1.00 0.00 N ATOM 35 CA GLY A 3 62.174 18.467 -6.942 1.00 0.00 C ATOM 36 C GLY A 3 60.911 17.971 -6.267 1.00 0.00 C ATOM 37 O GLY A 3 59.805 18.184 -6.764 1.00 0.00 O ATOM 0 H GLY A 3 63.719 18.870 -5.588 1.00 0.00 H new ATOM 0 HA2 GLY A 3 62.121 19.549 -7.061 1.00 0.00 H new ATOM 0 HA3 GLY A 3 62.243 18.039 -7.942 1.00 0.00 H new ATOM 41 N SER A 4 61.076 17.308 -5.125 1.00 0.00 N ATOM 42 CA SER A 4 59.934 16.783 -4.379 1.00 0.00 C ATOM 43 C SER A 4 59.254 17.900 -3.593 1.00 0.00 C ATOM 44 O SER A 4 59.437 18.019 -2.381 1.00 0.00 O ATOM 45 CB SER A 4 60.399 15.690 -3.416 1.00 0.00 C ATOM 46 OG SER A 4 60.953 14.613 -4.161 1.00 0.00 O ATOM 0 H SER A 4 61.983 17.122 -4.698 1.00 0.00 H new ATOM 0 HA SER A 4 59.220 16.363 -5.087 1.00 0.00 H new ATOM 0 HB2 SER A 4 61.141 16.090 -2.725 1.00 0.00 H new ATOM 0 HB3 SER A 4 59.561 15.338 -2.815 1.00 0.00 H new ATOM 0 HG SER A 4 61.254 13.911 -3.547 1.00 0.00 H new ATOM 52 N ILE A 5 58.475 18.721 -4.292 1.00 0.00 N ATOM 53 CA ILE A 5 57.776 19.830 -3.649 1.00 0.00 C ATOM 54 C ILE A 5 56.597 19.319 -2.822 1.00 0.00 C ATOM 55 O ILE A 5 56.214 19.934 -1.827 1.00 0.00 O ATOM 56 CB ILE A 5 57.252 20.831 -4.700 1.00 0.00 C ATOM 57 CG1 ILE A 5 58.351 21.092 -5.740 1.00 0.00 C ATOM 58 CG2 ILE A 5 56.864 22.149 -4.017 1.00 0.00 C ATOM 59 CD1 ILE A 5 57.882 22.148 -6.748 1.00 0.00 C ATOM 0 H ILE A 5 58.312 18.641 -5.296 1.00 0.00 H new ATOM 0 HA ILE A 5 58.489 20.332 -2.995 1.00 0.00 H new ATOM 0 HB ILE A 5 56.373 20.414 -5.192 1.00 0.00 H new ATOM 0 HG12 ILE A 5 59.260 21.431 -5.243 1.00 0.00 H new ATOM 0 HG13 ILE A 5 58.598 20.166 -6.260 1.00 0.00 H new ATOM 0 HG21 ILE A 5 56.495 22.851 -4.764 1.00 0.00 H new ATOM 0 HG22 ILE A 5 56.084 21.961 -3.280 1.00 0.00 H new ATOM 0 HG23 ILE A 5 57.737 22.573 -3.521 1.00 0.00 H new ATOM 0 HD11 ILE A 5 58.669 22.326 -7.481 1.00 0.00 H new ATOM 0 HD12 ILE A 5 56.986 21.793 -7.256 1.00 0.00 H new ATOM 0 HD13 ILE A 5 57.658 23.077 -6.224 1.00 0.00 H new ATOM 71 N PHE A 6 56.027 18.192 -3.242 1.00 0.00 N ATOM 72 CA PHE A 6 54.889 17.604 -2.534 1.00 0.00 C ATOM 73 C PHE A 6 54.807 16.106 -2.805 1.00 0.00 C ATOM 74 O PHE A 6 53.871 15.437 -2.368 1.00 0.00 O ATOM 75 CB PHE A 6 53.589 18.277 -2.983 1.00 0.00 C ATOM 76 CG PHE A 6 53.556 19.705 -2.481 1.00 0.00 C ATOM 77 CD1 PHE A 6 53.675 20.785 -3.386 1.00 0.00 C ATOM 78 CD2 PHE A 6 53.405 19.959 -1.100 1.00 0.00 C ATOM 79 CE1 PHE A 6 53.642 22.113 -2.910 1.00 0.00 C ATOM 80 CE2 PHE A 6 53.373 21.288 -0.624 1.00 0.00 C ATOM 81 CZ PHE A 6 53.492 22.365 -1.529 1.00 0.00 C ATOM 0 H PHE A 6 56.331 17.669 -4.063 1.00 0.00 H new ATOM 0 HA PHE A 6 55.029 17.762 -1.465 1.00 0.00 H new ATOM 0 HB2 PHE A 6 53.517 18.262 -4.070 1.00 0.00 H new ATOM 0 HB3 PHE A 6 52.731 17.726 -2.598 1.00 0.00 H new ATOM 0 HD1 PHE A 6 53.791 20.593 -4.442 1.00 0.00 H new ATOM 0 HD2 PHE A 6 53.314 19.136 -0.407 1.00 0.00 H new ATOM 0 HE1 PHE A 6 53.732 22.937 -3.602 1.00 0.00 H new ATOM 0 HE2 PHE A 6 53.257 21.481 0.432 1.00 0.00 H new ATOM 0 HZ PHE A 6 53.468 23.382 -1.165 1.00 0.00 H new ATOM 91 N LYS A 7 55.792 15.582 -3.527 1.00 0.00 N ATOM 92 CA LYS A 7 55.818 14.160 -3.844 1.00 0.00 C ATOM 93 C LYS A 7 55.854 13.334 -2.562 1.00 0.00 C ATOM 94 O LYS A 7 54.876 12.676 -2.208 1.00 0.00 O ATOM 95 CB LYS A 7 57.046 13.828 -4.700 1.00 0.00 C ATOM 96 CG LYS A 7 57.086 14.720 -5.952 1.00 0.00 C ATOM 97 CD LYS A 7 55.995 14.300 -6.953 1.00 0.00 C ATOM 98 CE LYS A 7 56.292 14.910 -8.326 1.00 0.00 C ATOM 99 NZ LYS A 7 55.121 14.699 -9.225 1.00 0.00 N ATOM 0 H LYS A 7 56.577 16.116 -3.901 1.00 0.00 H new ATOM 0 HA LYS A 7 54.915 13.916 -4.403 1.00 0.00 H new ATOM 0 HB2 LYS A 7 57.954 13.971 -4.115 1.00 0.00 H new ATOM 0 HB3 LYS A 7 57.019 12.779 -4.994 1.00 0.00 H new ATOM 0 HG2 LYS A 7 56.943 15.762 -5.667 1.00 0.00 H new ATOM 0 HG3 LYS A 7 58.066 14.650 -6.424 1.00 0.00 H new ATOM 0 HD2 LYS A 7 55.956 13.213 -7.028 1.00 0.00 H new ATOM 0 HD3 LYS A 7 55.018 14.631 -6.601 1.00 0.00 H new ATOM 0 HE2 LYS A 7 56.500 15.975 -8.226 1.00 0.00 H new ATOM 0 HE3 LYS A 7 57.182 14.450 -8.756 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 55.321 15.113 -10.158 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 54.942 13.680 -9.329 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 54.282 15.157 -8.816 1.00 0.00 H new ATOM 113 N HIS A 8 56.990 13.375 -1.870 1.00 0.00 N ATOM 114 CA HIS A 8 57.148 12.628 -0.624 1.00 0.00 C ATOM 115 C HIS A 8 56.508 13.381 0.538 1.00 0.00 C ATOM 116 O HIS A 8 57.084 13.474 1.621 1.00 0.00 O ATOM 117 CB HIS A 8 58.635 12.413 -0.334 1.00 0.00 C ATOM 118 CG HIS A 8 58.787 11.509 0.858 1.00 0.00 C ATOM 119 ND1 HIS A 8 58.666 10.132 0.761 1.00 0.00 N ATOM 120 CD2 HIS A 8 59.052 11.771 2.180 1.00 0.00 C ATOM 121 CE1 HIS A 8 58.856 9.621 1.990 1.00 0.00 C ATOM 122 NE2 HIS A 8 59.095 10.576 2.893 1.00 0.00 N ATOM 0 H HIS A 8 57.810 13.914 -2.148 1.00 0.00 H new ATOM 0 HA HIS A 8 56.652 11.663 -0.734 1.00 0.00 H new ATOM 0 HB2 HIS A 8 59.126 11.974 -1.202 1.00 0.00 H new ATOM 0 HB3 HIS A 8 59.121 13.370 -0.143 1.00 0.00 H new ATOM 0 HD2 HIS A 8 59.204 12.754 2.602 1.00 0.00 H new ATOM 0 HE1 HIS A 8 58.820 8.566 2.219 1.00 0.00 H new ATOM 0 HE2 HIS A 8 59.271 10.456 3.890 1.00 0.00 H new ATOM 130 N GLY A 9 55.313 13.917 0.307 1.00 0.00 N ATOM 131 CA GLY A 9 54.613 14.656 1.343 1.00 0.00 C ATOM 132 C GLY A 9 53.175 14.953 0.964 1.00 0.00 C ATOM 133 O GLY A 9 52.588 15.926 1.439 1.00 0.00 O ATOM 0 H GLY A 9 54.816 13.852 -0.581 1.00 0.00 H new ATOM 0 HA2 GLY A 9 54.631 14.084 2.270 1.00 0.00 H new ATOM 0 HA3 GLY A 9 55.137 15.592 1.536 1.00 0.00 H new ATOM 137 N ARG A 10 52.602 14.113 0.109 1.00 0.00 N ATOM 138 CA ARG A 10 51.219 14.301 -0.320 1.00 0.00 C ATOM 139 C ARG A 10 50.701 13.041 -1.010 1.00 0.00 C ATOM 140 O ARG A 10 49.575 13.008 -1.504 1.00 0.00 O ATOM 141 CB ARG A 10 51.129 15.508 -1.272 1.00 0.00 C ATOM 142 CG ARG A 10 49.679 16.009 -1.374 1.00 0.00 C ATOM 143 CD ARG A 10 49.646 17.329 -2.146 1.00 0.00 C ATOM 144 NE ARG A 10 48.264 17.887 -2.109 1.00 0.00 N ATOM 145 CZ ARG A 10 47.962 18.933 -2.829 1.00 0.00 C ATOM 146 NH1 ARG A 10 47.566 20.033 -2.249 1.00 0.00 N ATOM 147 NH2 ARG A 10 48.053 18.878 -4.131 1.00 0.00 N ATOM 0 H ARG A 10 53.068 13.302 -0.298 1.00 0.00 H new ATOM 0 HA ARG A 10 50.599 14.493 0.556 1.00 0.00 H new ATOM 0 HB2 ARG A 10 51.772 16.311 -0.912 1.00 0.00 H new ATOM 0 HB3 ARG A 10 51.493 15.227 -2.260 1.00 0.00 H new ATOM 0 HG2 ARG A 10 49.061 15.266 -1.878 1.00 0.00 H new ATOM 0 HG3 ARG A 10 49.261 16.148 -0.377 1.00 0.00 H new ATOM 0 HD2 ARG A 10 50.349 18.038 -1.707 1.00 0.00 H new ATOM 0 HD3 ARG A 10 49.958 17.168 -3.178 1.00 0.00 H new ATOM 0 HE ARG A 10 47.554 17.451 -1.521 1.00 0.00 H new ATOM 0 HH11 ARG A 10 47.492 20.076 -1.233 1.00 0.00 H new ATOM 0 HH12 ARG A 10 47.330 20.850 -2.812 1.00 0.00 H new ATOM 0 HH21 ARG A 10 48.360 18.018 -4.585 1.00 0.00 H new ATOM 0 HH22 ARG A 10 47.817 19.695 -4.694 1.00 0.00 H new ATOM 161 N HIS A 11 51.526 11.996 -1.031 1.00 0.00 N ATOM 162 CA HIS A 11 51.134 10.730 -1.655 1.00 0.00 C ATOM 163 C HIS A 11 51.701 9.562 -0.904 1.00 0.00 C ATOM 164 O HIS A 11 52.780 9.647 -0.321 1.00 0.00 O ATOM 165 CB HIS A 11 51.579 10.687 -3.118 1.00 0.00 C ATOM 166 CG HIS A 11 50.994 11.861 -3.855 1.00 0.00 C ATOM 167 ND1 HIS A 11 49.667 11.896 -4.256 1.00 0.00 N ATOM 168 CD2 HIS A 11 51.543 13.048 -4.270 1.00 0.00 C ATOM 169 CE1 HIS A 11 49.464 13.069 -4.883 1.00 0.00 C ATOM 170 NE2 HIS A 11 50.574 13.810 -4.918 1.00 0.00 N ATOM 0 H HIS A 11 52.463 11.998 -0.627 1.00 0.00 H new ATOM 0 HA HIS A 11 50.047 10.663 -1.621 1.00 0.00 H new ATOM 0 HB2 HIS A 11 52.667 10.711 -3.179 1.00 0.00 H new ATOM 0 HB3 HIS A 11 51.254 9.755 -3.581 1.00 0.00 H new ATOM 0 HD2 HIS A 11 52.570 13.346 -4.117 1.00 0.00 H new ATOM 0 HE1 HIS A 11 48.518 13.374 -5.306 1.00 0.00 H new ATOM 0 HE2 HIS A 11 50.688 14.736 -5.331 1.00 0.00 H new ATOM 178 N ALA A 12 50.904 8.490 -0.921 1.00 0.00 N ATOM 179 CA ALA A 12 51.191 7.231 -0.239 1.00 0.00 C ATOM 180 C ALA A 12 51.064 7.412 1.243 1.00 0.00 C ATOM 181 O ALA A 12 50.489 6.584 1.945 1.00 0.00 O ATOM 182 CB ALA A 12 52.524 6.856 -0.461 1.00 0.00 C ATOM 0 H ALA A 12 50.017 8.477 -1.425 1.00 0.00 H new ATOM 0 HA ALA A 12 50.493 6.485 -0.618 1.00 0.00 H new ATOM 0 HB1 ALA A 12 52.728 5.916 0.052 1.00 0.00 H new ATOM 0 HB2 ALA A 12 52.693 6.730 -1.530 1.00 0.00 H new ATOM 0 HB3 ALA A 12 53.188 7.630 -0.077 1.00 0.00 H new ATOM 188 N ALA A 13 51.388 8.650 1.672 1.00 0.00 N ATOM 189 CA ALA A 13 50.991 8.998 2.981 1.00 0.00 C ATOM 190 C ALA A 13 49.490 8.868 2.714 1.00 0.00 C ATOM 191 O ALA A 13 48.619 9.055 3.563 1.00 0.00 O ATOM 192 CB ALA A 13 51.391 10.422 3.344 1.00 0.00 C ATOM 0 H ALA A 13 51.893 9.361 1.143 1.00 0.00 H new ATOM 0 HA ALA A 13 51.409 8.421 3.806 1.00 0.00 H new ATOM 0 HB1 ALA A 13 51.064 10.644 4.360 1.00 0.00 H new ATOM 0 HB2 ALA A 13 52.474 10.523 3.281 1.00 0.00 H new ATOM 0 HB3 ALA A 13 50.921 11.120 2.651 1.00 0.00 H new ATOM 198 N LYS A 14 49.288 8.447 1.401 1.00 0.00 N ATOM 199 CA LYS A 14 47.977 8.162 0.824 1.00 0.00 C ATOM 200 C LYS A 14 47.837 6.698 0.434 1.00 0.00 C ATOM 201 O LYS A 14 48.682 5.885 0.745 1.00 0.00 O ATOM 202 CB LYS A 14 47.908 8.949 -0.467 1.00 0.00 C ATOM 203 CG LYS A 14 46.457 9.081 -1.022 1.00 0.00 C ATOM 204 CD LYS A 14 46.220 10.484 -1.618 1.00 0.00 C ATOM 205 CE LYS A 14 47.038 10.655 -2.904 1.00 0.00 C ATOM 206 NZ LYS A 14 46.348 9.960 -4.028 1.00 0.00 N ATOM 0 H LYS A 14 50.055 8.307 0.744 1.00 0.00 H new ATOM 0 HA LYS A 14 47.204 8.413 1.550 1.00 0.00 H new ATOM 0 HB2 LYS A 14 48.320 9.944 -0.302 1.00 0.00 H new ATOM 0 HB3 LYS A 14 48.535 8.465 -1.216 1.00 0.00 H new ATOM 0 HG2 LYS A 14 46.286 8.323 -1.787 1.00 0.00 H new ATOM 0 HG3 LYS A 14 45.740 8.895 -0.223 1.00 0.00 H new ATOM 0 HD2 LYS A 14 45.160 10.623 -1.831 1.00 0.00 H new ATOM 0 HD3 LYS A 14 46.503 11.248 -0.894 1.00 0.00 H new ATOM 0 HE2 LYS A 14 47.156 11.714 -3.135 1.00 0.00 H new ATOM 0 HE3 LYS A 14 48.039 10.245 -2.768 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 46.837 10.174 -4.921 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 46.362 8.933 -3.863 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 45.363 10.287 -4.086 1.00 0.00 H new ATOM 220 N HIS A 15 46.755 6.411 -0.302 1.00 0.00 N ATOM 221 CA HIS A 15 46.458 5.069 -0.813 1.00 0.00 C ATOM 222 C HIS A 15 46.913 3.986 0.145 1.00 0.00 C ATOM 223 O HIS A 15 47.072 2.834 -0.249 1.00 0.00 O ATOM 224 CB HIS A 15 47.142 4.868 -2.167 1.00 0.00 C ATOM 225 CG HIS A 15 46.680 3.572 -2.776 1.00 0.00 C ATOM 226 ND1 HIS A 15 45.366 3.368 -3.169 1.00 0.00 N ATOM 227 CD2 HIS A 15 47.343 2.406 -3.066 1.00 0.00 C ATOM 228 CE1 HIS A 15 45.281 2.122 -3.668 1.00 0.00 C ATOM 229 NE2 HIS A 15 46.458 1.491 -3.630 1.00 0.00 N ATOM 0 H HIS A 15 46.058 7.109 -0.560 1.00 0.00 H new ATOM 0 HA HIS A 15 45.376 4.990 -0.922 1.00 0.00 H new ATOM 0 HB2 HIS A 15 46.906 5.699 -2.832 1.00 0.00 H new ATOM 0 HB3 HIS A 15 48.225 4.857 -2.041 1.00 0.00 H new ATOM 0 HD2 HIS A 15 48.392 2.225 -2.884 1.00 0.00 H new ATOM 0 HE1 HIS A 15 44.372 1.685 -4.053 1.00 0.00 H new ATOM 0 HE2 HIS A 15 46.664 0.543 -3.946 1.00 0.00 H new ATOM 237 N ILE A 16 47.112 4.377 1.394 1.00 0.00 N ATOM 238 CA ILE A 16 47.544 3.475 2.427 1.00 0.00 C ATOM 239 C ILE A 16 47.796 4.241 3.672 1.00 0.00 C ATOM 240 O ILE A 16 47.299 3.921 4.752 1.00 0.00 O ATOM 241 CB ILE A 16 48.776 2.621 1.991 1.00 0.00 C ATOM 242 CG1 ILE A 16 49.399 1.892 3.200 1.00 0.00 C ATOM 243 CG2 ILE A 16 49.860 3.499 1.315 1.00 0.00 C ATOM 244 CD1 ILE A 16 48.349 0.996 3.866 1.00 0.00 C ATOM 0 H ILE A 16 46.975 5.336 1.712 1.00 0.00 H new ATOM 0 HA ILE A 16 46.749 2.754 2.618 1.00 0.00 H new ATOM 0 HB ILE A 16 48.416 1.885 1.272 1.00 0.00 H new ATOM 0 HG12 ILE A 16 50.249 1.292 2.875 1.00 0.00 H new ATOM 0 HG13 ILE A 16 49.778 2.619 3.918 1.00 0.00 H new ATOM 0 HG21 ILE A 16 50.704 2.874 1.023 1.00 0.00 H new ATOM 0 HG22 ILE A 16 49.440 3.978 0.430 1.00 0.00 H new ATOM 0 HG23 ILE A 16 50.199 4.263 2.015 1.00 0.00 H new ATOM 0 HD11 ILE A 16 48.795 0.484 4.719 1.00 0.00 H new ATOM 0 HD12 ILE A 16 47.513 1.607 4.206 1.00 0.00 H new ATOM 0 HD13 ILE A 16 47.991 0.259 3.147 1.00 0.00 H new ATOM 256 N GLY A 17 48.472 5.300 3.483 1.00 0.00 N ATOM 257 CA GLY A 17 48.705 6.208 4.560 1.00 0.00 C ATOM 258 C GLY A 17 47.392 6.905 4.799 1.00 0.00 C ATOM 259 O GLY A 17 47.175 7.532 5.837 1.00 0.00 O ATOM 0 H GLY A 17 48.883 5.574 2.591 1.00 0.00 H new ATOM 0 HA2 GLY A 17 49.035 5.678 5.454 1.00 0.00 H new ATOM 0 HA3 GLY A 17 49.487 6.923 4.306 1.00 0.00 H new ATOM 263 N HIS A 18 46.480 6.746 3.811 1.00 0.00 N ATOM 264 CA HIS A 18 45.137 7.327 3.913 1.00 0.00 C ATOM 265 C HIS A 18 44.177 6.291 4.510 1.00 0.00 C ATOM 266 O HIS A 18 43.395 6.616 5.401 1.00 0.00 O ATOM 267 CB HIS A 18 44.630 7.782 2.519 1.00 0.00 C ATOM 268 CG HIS A 18 44.869 9.262 2.322 1.00 0.00 C ATOM 269 ND1 HIS A 18 45.882 9.940 2.980 1.00 0.00 N ATOM 270 CD2 HIS A 18 44.234 10.198 1.544 1.00 0.00 C ATOM 271 CE1 HIS A 18 45.828 11.227 2.591 1.00 0.00 C ATOM 272 NE2 HIS A 18 44.842 11.439 1.717 1.00 0.00 N ATOM 0 H HIS A 18 46.653 6.227 2.950 1.00 0.00 H new ATOM 0 HA HIS A 18 45.179 8.201 4.563 1.00 0.00 H new ATOM 0 HB2 HIS A 18 45.141 7.219 1.739 1.00 0.00 H new ATOM 0 HB3 HIS A 18 43.566 7.564 2.424 1.00 0.00 H new ATOM 0 HD1 HIS A 18 46.548 9.537 3.639 1.00 0.00 H new ATOM 0 HD2 HIS A 18 43.392 10.002 0.897 1.00 0.00 H new ATOM 0 HE1 HIS A 18 46.501 11.995 2.943 1.00 0.00 H new ATOM 280 N ALA A 19 44.243 5.046 4.013 1.00 0.00 N ATOM 281 CA ALA A 19 43.366 3.977 4.512 1.00 0.00 C ATOM 282 C ALA A 19 43.384 2.787 3.551 1.00 0.00 C ATOM 283 O ALA A 19 42.532 1.903 3.635 1.00 0.00 O ATOM 284 CB ALA A 19 41.925 4.496 4.670 1.00 0.00 C ATOM 0 H ALA A 19 44.886 4.758 3.276 1.00 0.00 H new ATOM 0 HA ALA A 19 43.735 3.655 5.486 1.00 0.00 H new ATOM 0 HB1 ALA A 19 41.288 3.693 5.040 1.00 0.00 H new ATOM 0 HB2 ALA A 19 41.912 5.325 5.378 1.00 0.00 H new ATOM 0 HB3 ALA A 19 41.553 4.838 3.704 1.00 0.00 H new ATOM 290 N ALA A 20 44.343 2.778 2.636 1.00 0.00 N ATOM 291 CA ALA A 20 44.442 1.698 1.661 1.00 0.00 C ATOM 292 C ALA A 20 43.173 1.650 0.818 1.00 0.00 C ATOM 293 O ALA A 20 42.985 0.750 0.000 1.00 0.00 O ATOM 294 CB ALA A 20 44.658 0.367 2.374 1.00 0.00 C ATOM 0 H ALA A 20 45.059 3.499 2.547 1.00 0.00 H new ATOM 0 HA ALA A 20 45.294 1.882 1.006 1.00 0.00 H new ATOM 0 HB1 ALA A 20 44.731 -0.433 1.637 1.00 0.00 H new ATOM 0 HB2 ALA A 20 45.580 0.410 2.954 1.00 0.00 H new ATOM 0 HB3 ALA A 20 43.818 0.171 3.041 1.00 0.00 H new ATOM 300 N VAL A 21 42.304 2.638 1.033 1.00 0.00 N ATOM 301 CA VAL A 21 41.038 2.738 0.306 1.00 0.00 C ATOM 302 C VAL A 21 40.719 4.207 0.047 1.00 0.00 C ATOM 303 O VAL A 21 39.788 4.519 -0.692 1.00 0.00 O ATOM 304 CB VAL A 21 39.888 2.118 1.128 1.00 0.00 C ATOM 305 CG1 VAL A 21 38.581 2.150 0.316 1.00 0.00 C ATOM 306 CG2 VAL A 21 40.245 0.668 1.482 1.00 0.00 C ATOM 0 H VAL A 21 42.456 3.386 1.710 1.00 0.00 H new ATOM 0 HA VAL A 21 41.136 2.198 -0.636 1.00 0.00 H new ATOM 0 HB VAL A 21 39.746 2.694 2.043 1.00 0.00 H new ATOM 0 HG11 VAL A 21 37.776 1.710 0.905 1.00 0.00 H new ATOM 0 HG12 VAL A 21 38.330 3.182 0.071 1.00 0.00 H new ATOM 0 HG13 VAL A 21 38.710 1.580 -0.604 1.00 0.00 H new ATOM 0 HG21 VAL A 21 39.436 0.225 2.063 1.00 0.00 H new ATOM 0 HG22 VAL A 21 40.390 0.095 0.566 1.00 0.00 H new ATOM 0 HG23 VAL A 21 41.163 0.652 2.069 1.00 0.00 H new ATOM 316 N ASN A 22 41.517 5.082 0.681 1.00 0.00 N ATOM 317 CA ASN A 22 41.389 6.551 0.581 1.00 0.00 C ATOM 318 C ASN A 22 40.792 7.112 1.866 1.00 0.00 C ATOM 319 O ASN A 22 41.165 8.195 2.318 1.00 0.00 O ATOM 320 CB ASN A 22 40.524 7.000 -0.609 1.00 0.00 C ATOM 321 CG ASN A 22 40.705 8.504 -0.834 1.00 0.00 C ATOM 322 OD1 ASN A 22 40.529 9.291 0.074 1.00 0.00 O ATOM 323 ND2 ASN A 22 41.052 8.937 -2.015 1.00 0.00 N ATOM 0 H ASN A 22 42.282 4.787 1.288 1.00 0.00 H new ATOM 0 HA ASN A 22 42.395 6.938 0.422 1.00 0.00 H new ATOM 0 HB2 ASN A 22 40.808 6.451 -1.506 1.00 0.00 H new ATOM 0 HB3 ASN A 22 39.475 6.774 -0.416 1.00 0.00 H new ATOM 0 HD21 ASN A 22 41.175 9.937 -2.176 1.00 0.00 H new ATOM 0 HD22 ASN A 22 41.200 8.276 -2.777 1.00 0.00 H new ATOM 330 N HIS A 23 39.864 6.364 2.450 1.00 0.00 N ATOM 331 CA HIS A 23 39.217 6.790 3.685 1.00 0.00 C ATOM 332 C HIS A 23 38.382 5.646 4.264 1.00 0.00 C ATOM 333 O HIS A 23 38.867 4.522 4.398 1.00 0.00 O ATOM 334 CB HIS A 23 38.325 8.008 3.408 1.00 0.00 C ATOM 335 CG HIS A 23 37.921 8.659 4.704 1.00 0.00 C ATOM 336 ND1 HIS A 23 37.221 9.856 4.740 1.00 0.00 N ATOM 337 CD2 HIS A 23 38.109 8.298 6.017 1.00 0.00 C ATOM 338 CE1 HIS A 23 37.016 10.168 6.032 1.00 0.00 C ATOM 339 NE2 HIS A 23 37.536 9.253 6.851 1.00 0.00 N ATOM 0 H HIS A 23 39.544 5.465 2.091 1.00 0.00 H new ATOM 0 HA HIS A 23 39.981 7.066 4.412 1.00 0.00 H new ATOM 0 HB2 HIS A 23 38.858 8.724 2.783 1.00 0.00 H new ATOM 0 HB3 HIS A 23 37.438 7.700 2.855 1.00 0.00 H new ATOM 0 HD2 HIS A 23 38.623 7.409 6.350 1.00 0.00 H new ATOM 0 HE1 HIS A 23 36.494 11.052 6.366 1.00 0.00 H new ATOM 0 HE2 HIS A 23 37.518 9.253 7.871 1.00 0.00 H new ATOM 347 N TYR A 24 37.126 5.932 4.600 1.00 0.00 N ATOM 348 CA TYR A 24 36.239 4.913 5.155 1.00 0.00 C ATOM 349 C TYR A 24 36.927 4.156 6.288 1.00 0.00 C ATOM 350 O TYR A 24 36.628 2.988 6.538 1.00 0.00 O ATOM 351 CB TYR A 24 35.825 3.928 4.059 1.00 0.00 C ATOM 352 CG TYR A 24 35.345 4.695 2.848 1.00 0.00 C ATOM 353 CD1 TYR A 24 33.974 5.002 2.705 1.00 0.00 C ATOM 354 CD2 TYR A 24 36.267 5.105 1.861 1.00 0.00 C ATOM 355 CE1 TYR A 24 33.526 5.718 1.573 1.00 0.00 C ATOM 356 CE2 TYR A 24 35.819 5.822 0.731 1.00 0.00 C ATOM 357 CZ TYR A 24 34.449 6.128 0.586 1.00 0.00 C ATOM 358 OH TYR A 24 34.033 6.946 -0.446 1.00 0.00 O ATOM 0 H TYR A 24 36.702 6.854 4.499 1.00 0.00 H new ATOM 0 HA TYR A 24 35.354 5.409 5.553 1.00 0.00 H new ATOM 0 HB2 TYR A 24 36.668 3.292 3.789 1.00 0.00 H new ATOM 0 HB3 TYR A 24 35.035 3.272 4.424 1.00 0.00 H new ATOM 0 HD1 TYR A 24 33.269 4.689 3.461 1.00 0.00 H new ATOM 0 HD2 TYR A 24 37.315 4.870 1.971 1.00 0.00 H new ATOM 0 HE1 TYR A 24 32.477 5.952 1.462 1.00 0.00 H new ATOM 0 HE2 TYR A 24 36.525 6.137 -0.023 1.00 0.00 H new ATOM 0 HH TYR A 24 34.790 7.136 -1.038 1.00 0.00 H new ATOM 368 N LEU A 25 37.848 4.828 6.970 1.00 0.00 N ATOM 369 CA LEU A 25 38.575 4.211 8.074 1.00 0.00 C ATOM 370 C LEU A 25 39.275 5.286 8.908 1.00 0.00 C ATOM 371 O LEU A 25 40.340 5.777 8.536 1.00 0.00 O ATOM 372 CB LEU A 25 39.604 3.205 7.517 1.00 0.00 C ATOM 373 CG LEU A 25 39.901 2.100 8.544 1.00 0.00 C ATOM 374 CD1 LEU A 25 41.008 1.193 8.002 1.00 0.00 C ATOM 375 CD2 LEU A 25 40.352 2.723 9.872 1.00 0.00 C ATOM 0 H LEU A 25 38.108 5.796 6.779 1.00 0.00 H new ATOM 0 HA LEU A 25 37.873 3.680 8.716 1.00 0.00 H new ATOM 0 HB2 LEU A 25 39.223 2.760 6.598 1.00 0.00 H new ATOM 0 HB3 LEU A 25 40.526 3.726 7.260 1.00 0.00 H new ATOM 0 HG LEU A 25 38.997 1.516 8.716 1.00 0.00 H new ATOM 0 HD11 LEU A 25 41.222 0.408 8.727 1.00 0.00 H new ATOM 0 HD12 LEU A 25 40.683 0.742 7.064 1.00 0.00 H new ATOM 0 HD13 LEU A 25 41.909 1.782 7.828 1.00 0.00 H new ATOM 0 HD21 LEU A 25 40.560 1.932 10.593 1.00 0.00 H new ATOM 0 HD22 LEU A 25 41.254 3.312 9.710 1.00 0.00 H new ATOM 0 HD23 LEU A 25 39.562 3.368 10.258 1.00 0.00 H new TER 387 LEU A 25