USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=6 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+ -113:sc= 0.0664 (180deg=0) USER MOD Single : A 4 SER OG : rot 15:sc= 0.965! USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 HIS : no HD1:sc= -0.311 X(o=-0.31,f=-0.31) USER MOD Single : A 11 HIS : no HE2:sc= -2.19! C(o=-2.2!,f=-5.1!) USER MOD Single : A 14 LYS NZ :NH3+ -158:sc= -0.076 (180deg=-0.482) USER MOD Single : A 15 HIS : no HD1:sc= -0.842 X(o=-0.84,f=-1.3) USER MOD Single : A 18 HIS : no HE2:sc= -1.52 K(o=-1.5,f=-2.4) USER MOD Single : A 22 ASN : amide:sc= -0.2 X(o=-0.2,f=-0.12) USER MOD Single : A 23 HIS : no HD1:sc= 0 X(o=0,f=-0.33) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 69.017 16.172 -6.669 1.00 0.00 N ATOM 2 CA GLY A 1 67.764 15.491 -6.401 1.00 0.00 C ATOM 3 C GLY A 1 66.599 16.151 -7.110 1.00 0.00 C ATOM 4 O GLY A 1 66.678 17.315 -7.504 1.00 0.00 O ATOM 0 H1 GLY A 1 69.637 15.552 -7.228 1.00 0.00 H new ATOM 0 H2 GLY A 1 68.830 17.046 -7.201 1.00 0.00 H new ATOM 0 H3 GLY A 1 69.483 16.407 -5.770 1.00 0.00 H new ATOM 0 HA2 GLY A 1 67.841 14.451 -6.719 1.00 0.00 H new ATOM 0 HA3 GLY A 1 67.578 15.483 -5.327 1.00 0.00 H new ATOM 10 N TRP A 2 65.511 15.404 -7.272 1.00 0.00 N ATOM 11 CA TRP A 2 64.327 15.933 -7.939 1.00 0.00 C ATOM 12 C TRP A 2 63.615 16.943 -7.045 1.00 0.00 C ATOM 13 O TRP A 2 63.784 16.935 -5.825 1.00 0.00 O ATOM 14 CB TRP A 2 63.369 14.791 -8.287 1.00 0.00 C ATOM 15 CG TRP A 2 64.008 13.896 -9.300 1.00 0.00 C ATOM 16 CD1 TRP A 2 63.839 13.996 -10.640 1.00 0.00 C ATOM 17 CD2 TRP A 2 64.911 12.774 -9.083 1.00 0.00 C ATOM 18 NE1 TRP A 2 64.581 13.006 -11.263 1.00 0.00 N ATOM 19 CE2 TRP A 2 65.260 12.225 -10.350 1.00 0.00 C ATOM 20 CE3 TRP A 2 65.461 12.179 -7.918 1.00 0.00 C ATOM 21 CZ2 TRP A 2 66.125 11.122 -10.460 1.00 0.00 C ATOM 22 CZ3 TRP A 2 66.333 11.069 -8.024 1.00 0.00 C ATOM 23 CH2 TRP A 2 66.663 10.542 -9.293 1.00 0.00 C ATOM 0 H TRP A 2 65.425 14.439 -6.954 1.00 0.00 H new ATOM 0 HA TRP A 2 64.642 16.434 -8.854 1.00 0.00 H new ATOM 0 HB2 TRP A 2 63.121 14.224 -7.390 1.00 0.00 H new ATOM 0 HB3 TRP A 2 62.434 15.193 -8.679 1.00 0.00 H new ATOM 0 HD1 TRP A 2 63.225 14.729 -11.142 1.00 0.00 H new ATOM 0 HE1 TRP A 2 64.621 12.871 -12.273 1.00 0.00 H new ATOM 0 HE3 TRP A 2 65.213 12.575 -6.945 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 66.375 10.722 -11.431 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 66.748 10.623 -7.132 1.00 0.00 H new ATOM 0 HH2 TRP A 2 67.328 9.694 -9.369 1.00 0.00 H new ATOM 34 N GLY A 3 62.820 17.813 -7.659 1.00 0.00 N ATOM 35 CA GLY A 3 62.093 18.821 -6.913 1.00 0.00 C ATOM 36 C GLY A 3 61.026 18.214 -6.024 1.00 0.00 C ATOM 37 O GLY A 3 60.555 18.848 -5.080 1.00 0.00 O ATOM 0 H GLY A 3 62.666 17.837 -8.667 1.00 0.00 H new ATOM 0 HA2 GLY A 3 62.791 19.393 -6.302 1.00 0.00 H new ATOM 0 HA3 GLY A 3 61.630 19.522 -7.608 1.00 0.00 H new ATOM 41 N SER A 4 60.640 16.977 -6.328 1.00 0.00 N ATOM 42 CA SER A 4 59.618 16.290 -5.543 1.00 0.00 C ATOM 43 C SER A 4 58.389 17.178 -5.373 1.00 0.00 C ATOM 44 O SER A 4 58.122 17.685 -4.283 1.00 0.00 O ATOM 45 CB SER A 4 60.176 15.918 -4.170 1.00 0.00 C ATOM 46 OG SER A 4 60.348 17.098 -3.397 1.00 0.00 O ATOM 0 H SER A 4 61.016 16.434 -7.105 1.00 0.00 H new ATOM 0 HA SER A 4 59.327 15.383 -6.073 1.00 0.00 H new ATOM 0 HB2 SER A 4 59.497 15.233 -3.662 1.00 0.00 H new ATOM 0 HB3 SER A 4 61.129 15.400 -4.280 1.00 0.00 H new ATOM 0 HG SER A 4 59.858 17.837 -3.815 1.00 0.00 H new ATOM 52 N ILE A 5 57.646 17.364 -6.459 1.00 0.00 N ATOM 53 CA ILE A 5 56.448 18.196 -6.423 1.00 0.00 C ATOM 54 C ILE A 5 55.443 17.640 -5.417 1.00 0.00 C ATOM 55 O ILE A 5 54.482 16.969 -5.792 1.00 0.00 O ATOM 56 CB ILE A 5 55.765 18.263 -7.808 1.00 0.00 C ATOM 57 CG1 ILE A 5 56.786 18.653 -8.908 1.00 0.00 C ATOM 58 CG2 ILE A 5 54.609 19.270 -7.764 1.00 0.00 C ATOM 59 CD1 ILE A 5 57.060 20.168 -8.925 1.00 0.00 C ATOM 0 H ILE A 5 57.850 16.953 -7.370 1.00 0.00 H new ATOM 0 HA ILE A 5 56.762 19.198 -6.129 1.00 0.00 H new ATOM 0 HB ILE A 5 55.370 17.277 -8.053 1.00 0.00 H new ATOM 0 HG12 ILE A 5 57.720 18.117 -8.743 1.00 0.00 H new ATOM 0 HG13 ILE A 5 56.408 18.341 -9.882 1.00 0.00 H new ATOM 0 HG21 ILE A 5 54.129 19.316 -8.741 1.00 0.00 H new ATOM 0 HG22 ILE A 5 53.881 18.956 -7.016 1.00 0.00 H new ATOM 0 HG23 ILE A 5 54.995 20.255 -7.503 1.00 0.00 H new ATOM 0 HD11 ILE A 5 57.780 20.399 -9.710 1.00 0.00 H new ATOM 0 HD12 ILE A 5 56.130 20.704 -9.117 1.00 0.00 H new ATOM 0 HD13 ILE A 5 57.464 20.476 -7.960 1.00 0.00 H new ATOM 71 N PHE A 6 55.672 17.930 -4.140 1.00 0.00 N ATOM 72 CA PHE A 6 54.780 17.461 -3.085 1.00 0.00 C ATOM 73 C PHE A 6 54.598 15.949 -3.164 1.00 0.00 C ATOM 74 O PHE A 6 53.679 15.394 -2.561 1.00 0.00 O ATOM 75 CB PHE A 6 53.418 18.148 -3.208 1.00 0.00 C ATOM 76 CG PHE A 6 53.584 19.636 -2.999 1.00 0.00 C ATOM 77 CD1 PHE A 6 53.576 20.171 -1.693 1.00 0.00 C ATOM 78 CD2 PHE A 6 53.750 20.492 -4.111 1.00 0.00 C ATOM 79 CE1 PHE A 6 53.731 21.560 -1.497 1.00 0.00 C ATOM 80 CE2 PHE A 6 53.906 21.881 -3.915 1.00 0.00 C ATOM 81 CZ PHE A 6 53.898 22.416 -2.608 1.00 0.00 C ATOM 0 H PHE A 6 56.463 18.484 -3.812 1.00 0.00 H new ATOM 0 HA PHE A 6 55.228 17.710 -2.123 1.00 0.00 H new ATOM 0 HB2 PHE A 6 52.988 17.954 -4.191 1.00 0.00 H new ATOM 0 HB3 PHE A 6 52.726 17.741 -2.471 1.00 0.00 H new ATOM 0 HD1 PHE A 6 53.451 19.517 -0.843 1.00 0.00 H new ATOM 0 HD2 PHE A 6 53.757 20.083 -5.111 1.00 0.00 H new ATOM 0 HE1 PHE A 6 53.722 21.968 -0.497 1.00 0.00 H new ATOM 0 HE2 PHE A 6 54.032 22.535 -4.765 1.00 0.00 H new ATOM 0 HZ PHE A 6 54.019 23.479 -2.458 1.00 0.00 H new ATOM 91 N LYS A 7 55.479 15.286 -3.905 1.00 0.00 N ATOM 92 CA LYS A 7 55.402 13.839 -4.048 1.00 0.00 C ATOM 93 C LYS A 7 55.588 13.161 -2.694 1.00 0.00 C ATOM 94 O LYS A 7 54.656 12.567 -2.152 1.00 0.00 O ATOM 95 CB LYS A 7 56.478 13.349 -5.018 1.00 0.00 C ATOM 96 CG LYS A 7 56.223 13.942 -6.405 1.00 0.00 C ATOM 97 CD LYS A 7 57.213 13.344 -7.406 1.00 0.00 C ATOM 98 CE LYS A 7 57.064 14.048 -8.756 1.00 0.00 C ATOM 99 NZ LYS A 7 58.153 13.601 -9.670 1.00 0.00 N ATOM 0 H LYS A 7 56.248 15.724 -4.412 1.00 0.00 H new ATOM 0 HA LYS A 7 54.418 13.583 -4.442 1.00 0.00 H new ATOM 0 HB2 LYS A 7 57.465 13.643 -4.661 1.00 0.00 H new ATOM 0 HB3 LYS A 7 56.468 12.260 -5.069 1.00 0.00 H new ATOM 0 HG2 LYS A 7 55.201 13.732 -6.719 1.00 0.00 H new ATOM 0 HG3 LYS A 7 56.331 15.026 -6.374 1.00 0.00 H new ATOM 0 HD2 LYS A 7 58.232 13.456 -7.036 1.00 0.00 H new ATOM 0 HD3 LYS A 7 57.031 12.275 -7.519 1.00 0.00 H new ATOM 0 HE2 LYS A 7 56.091 13.820 -9.192 1.00 0.00 H new ATOM 0 HE3 LYS A 7 57.108 15.129 -8.622 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 58.053 14.079 -10.588 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 59.076 13.840 -9.254 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 58.091 12.572 -9.807 1.00 0.00 H new ATOM 113 N HIS A 8 56.800 13.257 -2.151 1.00 0.00 N ATOM 114 CA HIS A 8 57.105 12.652 -0.856 1.00 0.00 C ATOM 115 C HIS A 8 56.640 13.559 0.278 1.00 0.00 C ATOM 116 O HIS A 8 57.436 13.966 1.125 1.00 0.00 O ATOM 117 CB HIS A 8 58.612 12.413 -0.734 1.00 0.00 C ATOM 118 CG HIS A 8 58.897 11.626 0.515 1.00 0.00 C ATOM 119 ND1 HIS A 8 59.846 12.028 1.442 1.00 0.00 N ATOM 120 CD2 HIS A 8 58.365 10.459 1.004 1.00 0.00 C ATOM 121 CE1 HIS A 8 59.857 11.116 2.432 1.00 0.00 C ATOM 122 NE2 HIS A 8 58.973 10.139 2.214 1.00 0.00 N ATOM 0 H HIS A 8 57.583 13.745 -2.585 1.00 0.00 H new ATOM 0 HA HIS A 8 56.579 11.700 -0.786 1.00 0.00 H new ATOM 0 HB2 HIS A 8 58.977 11.873 -1.608 1.00 0.00 H new ATOM 0 HB3 HIS A 8 59.141 13.366 -0.704 1.00 0.00 H new ATOM 0 HD2 HIS A 8 57.592 9.878 0.523 1.00 0.00 H new ATOM 0 HE1 HIS A 8 60.502 11.168 3.297 1.00 0.00 H new ATOM 0 HE2 HIS A 8 58.784 9.331 2.807 1.00 0.00 H new ATOM 130 N GLY A 9 55.349 13.871 0.290 1.00 0.00 N ATOM 131 CA GLY A 9 54.794 14.727 1.322 1.00 0.00 C ATOM 132 C GLY A 9 53.316 14.986 1.112 1.00 0.00 C ATOM 133 O GLY A 9 52.744 15.896 1.712 1.00 0.00 O ATOM 0 H GLY A 9 54.673 13.544 -0.401 1.00 0.00 H new ATOM 0 HA2 GLY A 9 54.946 14.264 2.297 1.00 0.00 H new ATOM 0 HA3 GLY A 9 55.330 15.676 1.333 1.00 0.00 H new ATOM 137 N ARG A 10 52.693 14.180 0.258 1.00 0.00 N ATOM 138 CA ARG A 10 51.269 14.332 -0.024 1.00 0.00 C ATOM 139 C ARG A 10 50.732 13.081 -0.716 1.00 0.00 C ATOM 140 O ARG A 10 49.564 13.021 -1.097 1.00 0.00 O ATOM 141 CB ARG A 10 51.045 15.572 -0.909 1.00 0.00 C ATOM 142 CG ARG A 10 49.593 16.059 -0.792 1.00 0.00 C ATOM 143 CD ARG A 10 49.412 17.336 -1.617 1.00 0.00 C ATOM 144 NE ARG A 10 48.106 17.965 -1.273 1.00 0.00 N ATOM 145 CZ ARG A 10 47.668 18.980 -1.966 1.00 0.00 C ATOM 146 NH1 ARG A 10 46.961 18.778 -3.044 1.00 0.00 N ATOM 147 NH2 ARG A 10 47.936 20.198 -1.580 1.00 0.00 N ATOM 0 H ARG A 10 53.148 13.420 -0.248 1.00 0.00 H new ATOM 0 HA ARG A 10 50.731 14.465 0.915 1.00 0.00 H new ATOM 0 HB2 ARG A 10 51.727 16.368 -0.610 1.00 0.00 H new ATOM 0 HB3 ARG A 10 51.272 15.331 -1.948 1.00 0.00 H new ATOM 0 HG2 ARG A 10 48.910 15.286 -1.145 1.00 0.00 H new ATOM 0 HG3 ARG A 10 49.346 16.250 0.252 1.00 0.00 H new ATOM 0 HD2 ARG A 10 50.227 18.031 -1.416 1.00 0.00 H new ATOM 0 HD3 ARG A 10 49.447 17.103 -2.681 1.00 0.00 H new ATOM 0 HE ARG A 10 47.554 17.602 -0.496 1.00 0.00 H new ATOM 0 HH11 ARG A 10 46.751 17.826 -3.345 1.00 0.00 H new ATOM 0 HH12 ARG A 10 46.619 19.572 -3.586 1.00 0.00 H new ATOM 0 HH21 ARG A 10 48.488 20.356 -0.737 1.00 0.00 H new ATOM 0 HH22 ARG A 10 47.594 20.992 -2.122 1.00 0.00 H new ATOM 161 N HIS A 11 51.595 12.074 -0.869 1.00 0.00 N ATOM 162 CA HIS A 11 51.200 10.817 -1.511 1.00 0.00 C ATOM 163 C HIS A 11 51.749 9.641 -0.759 1.00 0.00 C ATOM 164 O HIS A 11 52.812 9.722 -0.146 1.00 0.00 O ATOM 165 CB HIS A 11 51.668 10.785 -2.967 1.00 0.00 C ATOM 166 CG HIS A 11 50.901 11.803 -3.763 1.00 0.00 C ATOM 167 ND1 HIS A 11 49.612 12.188 -3.423 1.00 0.00 N ATOM 168 CD2 HIS A 11 51.224 12.526 -4.885 1.00 0.00 C ATOM 169 CE1 HIS A 11 49.212 13.103 -4.324 1.00 0.00 C ATOM 170 NE2 HIS A 11 50.156 13.347 -5.237 1.00 0.00 N ATOM 0 H HIS A 11 52.566 12.103 -0.559 1.00 0.00 H new ATOM 0 HA HIS A 11 50.112 10.756 -1.497 1.00 0.00 H new ATOM 0 HB2 HIS A 11 52.736 10.995 -3.021 1.00 0.00 H new ATOM 0 HB3 HIS A 11 51.517 9.791 -3.387 1.00 0.00 H new ATOM 0 HD1 HIS A 11 49.067 11.841 -2.634 1.00 0.00 H new ATOM 0 HD2 HIS A 11 52.164 12.467 -5.414 1.00 0.00 H new ATOM 0 HE1 HIS A 11 48.244 13.583 -4.311 1.00 0.00 H new ATOM 178 N ALA A 12 50.955 8.567 -0.809 1.00 0.00 N ATOM 179 CA ALA A 12 51.224 7.299 -0.133 1.00 0.00 C ATOM 180 C ALA A 12 51.058 7.462 1.346 1.00 0.00 C ATOM 181 O ALA A 12 50.464 6.628 2.022 1.00 0.00 O ATOM 182 CB ALA A 12 52.564 6.929 -0.326 1.00 0.00 C ATOM 0 H ALA A 12 50.082 8.558 -1.337 1.00 0.00 H new ATOM 0 HA ALA A 12 50.536 6.556 -0.537 1.00 0.00 H new ATOM 0 HB1 ALA A 12 52.757 5.983 0.181 1.00 0.00 H new ATOM 0 HB2 ALA A 12 52.760 6.816 -1.392 1.00 0.00 H new ATOM 0 HB3 ALA A 12 53.217 7.700 0.084 1.00 0.00 H new ATOM 188 N ALA A 13 51.374 8.693 1.802 1.00 0.00 N ATOM 189 CA ALA A 13 50.942 9.023 3.105 1.00 0.00 C ATOM 190 C ALA A 13 49.450 8.906 2.796 1.00 0.00 C ATOM 191 O ALA A 13 48.557 9.087 3.625 1.00 0.00 O ATOM 192 CB ALA A 13 51.342 10.440 3.499 1.00 0.00 C ATOM 0 H ALA A 13 51.895 9.410 1.297 1.00 0.00 H new ATOM 0 HA ALA A 13 51.332 8.431 3.933 1.00 0.00 H new ATOM 0 HB1 ALA A 13 50.989 10.650 4.509 1.00 0.00 H new ATOM 0 HB2 ALA A 13 52.427 10.534 3.467 1.00 0.00 H new ATOM 0 HB3 ALA A 13 50.896 11.151 2.803 1.00 0.00 H new ATOM 198 N LYS A 14 49.280 8.503 1.475 1.00 0.00 N ATOM 199 CA LYS A 14 47.984 8.231 0.860 1.00 0.00 C ATOM 200 C LYS A 14 47.853 6.775 0.445 1.00 0.00 C ATOM 201 O LYS A 14 48.688 5.956 0.764 1.00 0.00 O ATOM 202 CB LYS A 14 47.955 9.032 -0.422 1.00 0.00 C ATOM 203 CG LYS A 14 46.528 9.169 -1.025 1.00 0.00 C ATOM 204 CD LYS A 14 46.335 10.569 -1.631 1.00 0.00 C ATOM 205 CE LYS A 14 45.071 10.589 -2.493 1.00 0.00 C ATOM 206 NZ LYS A 14 45.296 9.775 -3.721 1.00 0.00 N ATOM 0 H LYS A 14 50.064 8.368 0.836 1.00 0.00 H new ATOM 0 HA LYS A 14 47.192 8.476 1.568 1.00 0.00 H new ATOM 0 HB2 LYS A 14 48.359 10.026 -0.231 1.00 0.00 H new ATOM 0 HB3 LYS A 14 48.608 8.558 -1.154 1.00 0.00 H new ATOM 0 HG2 LYS A 14 46.376 8.410 -1.792 1.00 0.00 H new ATOM 0 HG3 LYS A 14 45.781 8.995 -0.251 1.00 0.00 H new ATOM 0 HD2 LYS A 14 46.257 11.312 -0.837 1.00 0.00 H new ATOM 0 HD3 LYS A 14 47.202 10.837 -2.234 1.00 0.00 H new ATOM 0 HE2 LYS A 14 44.227 10.191 -1.929 1.00 0.00 H new ATOM 0 HE3 LYS A 14 44.819 11.614 -2.764 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 44.628 10.071 -4.461 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 46.270 9.916 -4.057 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 45.147 8.769 -3.503 1.00 0.00 H new ATOM 220 N HIS A 15 46.792 6.502 -0.322 1.00 0.00 N ATOM 221 CA HIS A 15 46.509 5.169 -0.863 1.00 0.00 C ATOM 222 C HIS A 15 46.927 4.070 0.094 1.00 0.00 C ATOM 223 O HIS A 15 47.080 2.920 -0.309 1.00 0.00 O ATOM 224 CB HIS A 15 47.239 4.988 -2.196 1.00 0.00 C ATOM 225 CG HIS A 15 46.771 3.722 -2.862 1.00 0.00 C ATOM 226 ND1 HIS A 15 47.600 2.625 -3.031 1.00 0.00 N ATOM 227 CD2 HIS A 15 45.562 3.367 -3.409 1.00 0.00 C ATOM 228 CE1 HIS A 15 46.886 1.670 -3.654 1.00 0.00 C ATOM 229 NE2 HIS A 15 45.637 2.070 -3.909 1.00 0.00 N ATOM 0 H HIS A 15 46.101 7.205 -0.586 1.00 0.00 H new ATOM 0 HA HIS A 15 45.432 5.094 -1.010 1.00 0.00 H new ATOM 0 HB2 HIS A 15 47.049 5.843 -2.845 1.00 0.00 H new ATOM 0 HB3 HIS A 15 48.315 4.947 -2.030 1.00 0.00 H new ATOM 0 HD2 HIS A 15 44.686 3.998 -3.446 1.00 0.00 H new ATOM 0 HE1 HIS A 15 47.275 0.697 -3.916 1.00 0.00 H new ATOM 0 HE2 HIS A 15 44.898 1.540 -4.370 1.00 0.00 H new ATOM 237 N ILE A 16 47.101 4.443 1.352 1.00 0.00 N ATOM 238 CA ILE A 16 47.497 3.521 2.382 1.00 0.00 C ATOM 239 C ILE A 16 47.723 4.256 3.652 1.00 0.00 C ATOM 240 O ILE A 16 47.248 3.876 4.721 1.00 0.00 O ATOM 241 CB ILE A 16 48.730 2.664 1.979 1.00 0.00 C ATOM 242 CG1 ILE A 16 49.296 1.935 3.223 1.00 0.00 C ATOM 243 CG2 ILE A 16 49.832 3.557 1.348 1.00 0.00 C ATOM 244 CD1 ILE A 16 50.217 0.767 2.817 1.00 0.00 C ATOM 0 H ILE A 16 46.969 5.400 1.680 1.00 0.00 H new ATOM 0 HA ILE A 16 46.683 2.810 2.528 1.00 0.00 H new ATOM 0 HB ILE A 16 48.413 1.927 1.242 1.00 0.00 H new ATOM 0 HG12 ILE A 16 49.851 2.642 3.840 1.00 0.00 H new ATOM 0 HG13 ILE A 16 48.474 1.558 3.832 1.00 0.00 H new ATOM 0 HG21 ILE A 16 50.687 2.940 1.072 1.00 0.00 H new ATOM 0 HG22 ILE A 16 49.437 4.048 0.459 1.00 0.00 H new ATOM 0 HG23 ILE A 16 50.147 4.311 2.069 1.00 0.00 H new ATOM 0 HD11 ILE A 16 50.598 0.276 3.712 1.00 0.00 H new ATOM 0 HD12 ILE A 16 49.653 0.049 2.221 1.00 0.00 H new ATOM 0 HD13 ILE A 16 51.052 1.149 2.230 1.00 0.00 H new ATOM 256 N GLY A 17 48.348 5.357 3.496 1.00 0.00 N ATOM 257 CA GLY A 17 48.537 6.242 4.600 1.00 0.00 C ATOM 258 C GLY A 17 47.212 6.929 4.794 1.00 0.00 C ATOM 259 O GLY A 17 46.947 7.546 5.826 1.00 0.00 O ATOM 0 H GLY A 17 48.744 5.678 2.613 1.00 0.00 H new ATOM 0 HA2 GLY A 17 48.831 5.695 5.496 1.00 0.00 H new ATOM 0 HA3 GLY A 17 49.327 6.964 4.394 1.00 0.00 H new ATOM 263 N HIS A 18 46.345 6.776 3.763 1.00 0.00 N ATOM 264 CA HIS A 18 44.994 7.349 3.807 1.00 0.00 C ATOM 265 C HIS A 18 43.994 6.297 4.301 1.00 0.00 C ATOM 266 O HIS A 18 43.175 6.591 5.170 1.00 0.00 O ATOM 267 CB HIS A 18 44.570 7.865 2.403 1.00 0.00 C ATOM 268 CG HIS A 18 44.837 9.349 2.283 1.00 0.00 C ATOM 269 ND1 HIS A 18 45.786 9.993 3.061 1.00 0.00 N ATOM 270 CD2 HIS A 18 44.282 10.320 1.487 1.00 0.00 C ATOM 271 CE1 HIS A 18 45.775 11.294 2.720 1.00 0.00 C ATOM 272 NE2 HIS A 18 44.877 11.548 1.765 1.00 0.00 N ATOM 0 H HIS A 18 46.561 6.267 2.906 1.00 0.00 H new ATOM 0 HA HIS A 18 44.999 8.192 4.498 1.00 0.00 H new ATOM 0 HB2 HIS A 18 45.119 7.327 1.630 1.00 0.00 H new ATOM 0 HB3 HIS A 18 43.511 7.665 2.240 1.00 0.00 H new ATOM 0 HD1 HIS A 18 46.384 9.559 3.764 1.00 0.00 H new ATOM 0 HD2 HIS A 18 43.503 10.157 0.757 1.00 0.00 H new ATOM 0 HE1 HIS A 18 46.415 12.042 3.164 1.00 0.00 H new ATOM 280 N ALA A 19 44.057 5.074 3.747 1.00 0.00 N ATOM 281 CA ALA A 19 43.126 4.015 4.162 1.00 0.00 C ATOM 282 C ALA A 19 43.239 2.802 3.238 1.00 0.00 C ATOM 283 O ALA A 19 42.373 1.928 3.249 1.00 0.00 O ATOM 284 CB ALA A 19 41.681 4.543 4.144 1.00 0.00 C ATOM 0 H ALA A 19 44.726 4.800 3.028 1.00 0.00 H new ATOM 0 HA ALA A 19 43.388 3.710 5.175 1.00 0.00 H new ATOM 0 HB1 ALA A 19 41.000 3.750 4.453 1.00 0.00 H new ATOM 0 HB2 ALA A 19 41.593 5.385 4.830 1.00 0.00 H new ATOM 0 HB3 ALA A 19 41.425 4.868 3.136 1.00 0.00 H new ATOM 290 N ALA A 20 44.290 2.758 2.431 1.00 0.00 N ATOM 291 CA ALA A 20 44.473 1.648 1.503 1.00 0.00 C ATOM 292 C ALA A 20 43.274 1.572 0.566 1.00 0.00 C ATOM 293 O ALA A 20 43.124 0.624 -0.207 1.00 0.00 O ATOM 294 CB ALA A 20 44.630 0.341 2.270 1.00 0.00 C ATOM 0 H ALA A 20 45.021 3.468 2.399 1.00 0.00 H new ATOM 0 HA ALA A 20 45.377 1.812 0.917 1.00 0.00 H new ATOM 0 HB1 ALA A 20 44.766 -0.480 1.566 1.00 0.00 H new ATOM 0 HB2 ALA A 20 45.499 0.405 2.925 1.00 0.00 H new ATOM 0 HB3 ALA A 20 43.737 0.161 2.869 1.00 0.00 H new ATOM 300 N VAL A 21 42.424 2.592 0.652 1.00 0.00 N ATOM 301 CA VAL A 21 41.221 2.682 -0.173 1.00 0.00 C ATOM 302 C VAL A 21 40.948 4.147 -0.503 1.00 0.00 C ATOM 303 O VAL A 21 40.087 4.450 -1.325 1.00 0.00 O ATOM 304 CB VAL A 21 40.000 2.104 0.575 1.00 0.00 C ATOM 305 CG1 VAL A 21 38.743 2.211 -0.306 1.00 0.00 C ATOM 306 CG2 VAL A 21 40.271 0.634 0.922 1.00 0.00 C ATOM 0 H VAL A 21 42.548 3.376 1.292 1.00 0.00 H new ATOM 0 HA VAL A 21 41.381 2.108 -1.086 1.00 0.00 H new ATOM 0 HB VAL A 21 39.834 2.671 1.491 1.00 0.00 H new ATOM 0 HG11 VAL A 21 37.887 1.801 0.230 1.00 0.00 H new ATOM 0 HG12 VAL A 21 38.554 3.258 -0.545 1.00 0.00 H new ATOM 0 HG13 VAL A 21 38.896 1.650 -1.228 1.00 0.00 H new ATOM 0 HG21 VAL A 21 39.412 0.221 1.450 1.00 0.00 H new ATOM 0 HG22 VAL A 21 40.440 0.069 0.005 1.00 0.00 H new ATOM 0 HG23 VAL A 21 41.154 0.567 1.557 1.00 0.00 H new ATOM 316 N ASN A 22 41.710 5.029 0.166 1.00 0.00 N ATOM 317 CA ASN A 22 41.619 6.495 0.007 1.00 0.00 C ATOM 318 C ASN A 22 40.870 7.109 1.185 1.00 0.00 C ATOM 319 O ASN A 22 41.198 8.203 1.641 1.00 0.00 O ATOM 320 CB ASN A 22 40.921 6.906 -1.302 1.00 0.00 C ATOM 321 CG ASN A 22 41.197 8.385 -1.592 1.00 0.00 C ATOM 322 OD1 ASN A 22 40.534 9.255 -1.061 1.00 0.00 O ATOM 323 ND2 ASN A 22 42.155 8.708 -2.417 1.00 0.00 N ATOM 0 H ASN A 22 42.417 4.742 0.843 1.00 0.00 H new ATOM 0 HA ASN A 22 42.642 6.869 -0.027 1.00 0.00 H new ATOM 0 HB2 ASN A 22 41.281 6.290 -2.126 1.00 0.00 H new ATOM 0 HB3 ASN A 22 39.847 6.735 -1.222 1.00 0.00 H new ATOM 0 HD21 ASN A 22 42.347 9.690 -2.616 1.00 0.00 H new ATOM 0 HD22 ASN A 22 42.712 7.979 -2.863 1.00 0.00 H new ATOM 330 N HIS A 23 39.865 6.394 1.668 1.00 0.00 N ATOM 331 CA HIS A 23 39.069 6.873 2.793 1.00 0.00 C ATOM 332 C HIS A 23 38.187 5.754 3.338 1.00 0.00 C ATOM 333 O HIS A 23 37.087 5.518 2.839 1.00 0.00 O ATOM 334 CB HIS A 23 38.193 8.047 2.352 1.00 0.00 C ATOM 335 CG HIS A 23 37.409 8.559 3.529 1.00 0.00 C ATOM 336 ND1 HIS A 23 36.099 8.177 3.766 1.00 0.00 N ATOM 337 CD2 HIS A 23 37.736 9.424 4.544 1.00 0.00 C ATOM 338 CE1 HIS A 23 35.688 8.805 4.883 1.00 0.00 C ATOM 339 NE2 HIS A 23 36.648 9.577 5.397 1.00 0.00 N ATOM 0 H HIS A 23 39.581 5.485 1.303 1.00 0.00 H new ATOM 0 HA HIS A 23 39.747 7.203 3.580 1.00 0.00 H new ATOM 0 HB2 HIS A 23 38.814 8.843 1.941 1.00 0.00 H new ATOM 0 HB3 HIS A 23 37.515 7.731 1.560 1.00 0.00 H new ATOM 0 HD2 HIS A 23 38.692 9.911 4.662 1.00 0.00 H new ATOM 0 HE1 HIS A 23 34.702 8.698 5.311 1.00 0.00 H new ATOM 0 HE2 HIS A 23 36.595 10.155 6.236 1.00 0.00 H new ATOM 347 N TYR A 24 38.679 5.070 4.366 1.00 0.00 N ATOM 348 CA TYR A 24 37.931 3.976 4.976 1.00 0.00 C ATOM 349 C TYR A 24 38.500 3.651 6.352 1.00 0.00 C ATOM 350 O TYR A 24 38.014 2.752 7.040 1.00 0.00 O ATOM 351 CB TYR A 24 37.999 2.733 4.085 1.00 0.00 C ATOM 352 CG TYR A 24 37.047 1.682 4.608 1.00 0.00 C ATOM 353 CD1 TYR A 24 37.528 0.627 5.415 1.00 0.00 C ATOM 354 CD2 TYR A 24 35.673 1.756 4.291 1.00 0.00 C ATOM 355 CE1 TYR A 24 36.636 -0.352 5.902 1.00 0.00 C ATOM 356 CE2 TYR A 24 34.781 0.777 4.778 1.00 0.00 C ATOM 357 CZ TYR A 24 35.262 -0.277 5.584 1.00 0.00 C ATOM 358 OH TYR A 24 34.375 -1.172 6.147 1.00 0.00 O ATOM 0 H TYR A 24 39.587 5.252 4.792 1.00 0.00 H new ATOM 0 HA TYR A 24 36.891 4.284 5.085 1.00 0.00 H new ATOM 0 HB2 TYR A 24 37.740 2.994 3.059 1.00 0.00 H new ATOM 0 HB3 TYR A 24 39.016 2.341 4.068 1.00 0.00 H new ATOM 0 HD1 TYR A 24 38.578 0.570 5.659 1.00 0.00 H new ATOM 0 HD2 TYR A 24 35.304 2.563 3.675 1.00 0.00 H new ATOM 0 HE1 TYR A 24 37.004 -1.159 6.518 1.00 0.00 H new ATOM 0 HE2 TYR A 24 33.730 0.834 4.534 1.00 0.00 H new ATOM 0 HH TYR A 24 33.469 -0.982 5.824 1.00 0.00 H new ATOM 368 N LEU A 25 39.530 4.391 6.748 1.00 0.00 N ATOM 369 CA LEU A 25 40.159 4.175 8.047 1.00 0.00 C ATOM 370 C LEU A 25 40.614 2.720 8.176 1.00 0.00 C ATOM 371 O LEU A 25 40.321 1.888 7.317 1.00 0.00 O ATOM 372 CB LEU A 25 39.160 4.529 9.167 1.00 0.00 C ATOM 373 CG LEU A 25 39.901 4.926 10.453 1.00 0.00 C ATOM 374 CD1 LEU A 25 38.875 5.236 11.547 1.00 0.00 C ATOM 375 CD2 LEU A 25 40.817 3.778 10.911 1.00 0.00 C ATOM 0 H LEU A 25 39.945 5.140 6.194 1.00 0.00 H new ATOM 0 HA LEU A 25 41.035 4.818 8.136 1.00 0.00 H new ATOM 0 HB2 LEU A 25 38.519 5.349 8.843 1.00 0.00 H new ATOM 0 HB3 LEU A 25 38.511 3.676 9.364 1.00 0.00 H new ATOM 0 HG LEU A 25 40.513 5.807 10.261 1.00 0.00 H new ATOM 0 HD11 LEU A 25 39.394 5.519 12.463 1.00 0.00 H new ATOM 0 HD12 LEU A 25 38.236 6.058 11.224 1.00 0.00 H new ATOM 0 HD13 LEU A 25 38.264 4.353 11.734 1.00 0.00 H new ATOM 0 HD21 LEU A 25 41.338 4.070 11.823 1.00 0.00 H new ATOM 0 HD22 LEU A 25 40.217 2.889 11.104 1.00 0.00 H new ATOM 0 HD23 LEU A 25 41.546 3.561 10.131 1.00 0.00 H new TER 387 LEU A 25