USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=5 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 Set 1.1: A 18 HIS : no HE2:sc= -4.05! K(o=-5.5!,f=-3.8) USER MOD Set 1.2: A 23 HIS : no HD1:sc= -1.48 K(o=-5.5,f=-4.7!) USER MOD Set 2.1: A 14 LYS NZ :NH3+ -159:sc= -2.42! (180deg=-0.0076) USER MOD Set 2.2: A 15 HIS : no HD1:sc= -3.24! C(o=-5.7!,f=-4.3!) USER MOD Single : A 1 GLY N :NH3+ -114:sc= 0.0969 (180deg=0) USER MOD Single : A 4 SER OG : rot -1:sc= 0.262 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 HIS : no HD1:sc= -1.83 K(o=-1.8,f=-3.5!) USER MOD Single : A 11 HIS : no HD1:sc= -4.45! C(o=-4.4!,f=-6.6!) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=-0.056) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 65.894 6.824 -5.117 1.00 0.00 N ATOM 2 CA GLY A 1 65.230 7.823 -4.298 1.00 0.00 C ATOM 3 C GLY A 1 65.529 9.232 -4.770 1.00 0.00 C ATOM 4 O GLY A 1 66.436 9.449 -5.573 1.00 0.00 O ATOM 0 H1 GLY A 1 65.182 6.266 -5.630 1.00 0.00 H new ATOM 0 H2 GLY A 1 66.521 7.296 -5.799 1.00 0.00 H new ATOM 0 H3 GLY A 1 66.455 6.194 -4.509 1.00 0.00 H new ATOM 0 HA2 GLY A 1 64.153 7.654 -4.321 1.00 0.00 H new ATOM 0 HA3 GLY A 1 65.548 7.712 -3.261 1.00 0.00 H new ATOM 10 N TRP A 2 64.760 10.195 -4.265 1.00 0.00 N ATOM 11 CA TRP A 2 64.947 11.596 -4.640 1.00 0.00 C ATOM 12 C TRP A 2 64.350 12.516 -3.581 1.00 0.00 C ATOM 13 O TRP A 2 63.630 12.066 -2.689 1.00 0.00 O ATOM 14 CB TRP A 2 64.278 11.871 -5.988 1.00 0.00 C ATOM 15 CG TRP A 2 64.962 11.081 -7.059 1.00 0.00 C ATOM 16 CD1 TRP A 2 64.399 10.068 -7.759 1.00 0.00 C ATOM 17 CD2 TRP A 2 66.322 11.220 -7.560 1.00 0.00 C ATOM 18 NE1 TRP A 2 65.326 9.573 -8.662 1.00 0.00 N ATOM 19 CE2 TRP A 2 66.527 10.247 -8.581 1.00 0.00 C ATOM 20 CE3 TRP A 2 67.396 12.088 -7.236 1.00 0.00 C ATOM 21 CZ2 TRP A 2 67.755 10.138 -9.257 1.00 0.00 C ATOM 22 CZ3 TRP A 2 68.634 11.982 -7.913 1.00 0.00 C ATOM 23 CH2 TRP A 2 68.813 11.008 -8.923 1.00 0.00 C ATOM 0 H TRP A 2 64.005 10.033 -3.598 1.00 0.00 H new ATOM 0 HA TRP A 2 66.016 11.791 -4.718 1.00 0.00 H new ATOM 0 HB2 TRP A 2 63.222 11.603 -5.943 1.00 0.00 H new ATOM 0 HB3 TRP A 2 64.327 12.935 -6.219 1.00 0.00 H new ATOM 0 HD1 TRP A 2 63.390 9.704 -7.634 1.00 0.00 H new ATOM 0 HE1 TRP A 2 65.143 8.805 -9.307 1.00 0.00 H new ATOM 0 HE3 TRP A 2 67.268 12.835 -6.467 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 67.887 9.393 -10.027 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 69.445 12.647 -7.658 1.00 0.00 H new ATOM 0 HH2 TRP A 2 69.759 10.931 -9.438 1.00 0.00 H new ATOM 34 N GLY A 3 64.653 13.806 -3.686 1.00 0.00 N ATOM 35 CA GLY A 3 64.143 14.780 -2.736 1.00 0.00 C ATOM 36 C GLY A 3 62.679 15.093 -2.976 1.00 0.00 C ATOM 37 O GLY A 3 62.042 15.776 -2.176 1.00 0.00 O ATOM 0 H GLY A 3 65.247 14.197 -4.417 1.00 0.00 H new ATOM 0 HA2 GLY A 3 64.271 14.400 -1.723 1.00 0.00 H new ATOM 0 HA3 GLY A 3 64.727 15.698 -2.809 1.00 0.00 H new ATOM 41 N SER A 4 62.146 14.587 -4.083 1.00 0.00 N ATOM 42 CA SER A 4 60.746 14.819 -4.419 1.00 0.00 C ATOM 43 C SER A 4 60.422 16.310 -4.364 1.00 0.00 C ATOM 44 O SER A 4 61.321 17.151 -4.358 1.00 0.00 O ATOM 45 CB SER A 4 59.842 14.063 -3.446 1.00 0.00 C ATOM 46 OG SER A 4 59.881 14.699 -2.176 1.00 0.00 O ATOM 0 H SER A 4 62.657 14.018 -4.758 1.00 0.00 H new ATOM 0 HA SER A 4 60.571 14.457 -5.432 1.00 0.00 H new ATOM 0 HB2 SER A 4 58.820 14.042 -3.823 1.00 0.00 H new ATOM 0 HB3 SER A 4 60.170 13.027 -3.357 1.00 0.00 H new ATOM 0 HG SER A 4 60.495 15.462 -2.211 1.00 0.00 H new ATOM 52 N ILE A 5 59.132 16.626 -4.327 1.00 0.00 N ATOM 53 CA ILE A 5 58.695 18.018 -4.274 1.00 0.00 C ATOM 54 C ILE A 5 57.231 18.095 -3.851 1.00 0.00 C ATOM 55 O ILE A 5 56.756 19.138 -3.400 1.00 0.00 O ATOM 56 CB ILE A 5 58.860 18.697 -5.648 1.00 0.00 C ATOM 57 CG1 ILE A 5 58.480 20.182 -5.536 1.00 0.00 C ATOM 58 CG2 ILE A 5 57.961 18.001 -6.675 1.00 0.00 C ATOM 59 CD1 ILE A 5 58.862 20.929 -6.822 1.00 0.00 C ATOM 0 H ILE A 5 58.375 15.943 -4.333 1.00 0.00 H new ATOM 0 HA ILE A 5 59.316 18.537 -3.544 1.00 0.00 H new ATOM 0 HB ILE A 5 59.898 18.618 -5.972 1.00 0.00 H new ATOM 0 HG12 ILE A 5 57.409 20.278 -5.356 1.00 0.00 H new ATOM 0 HG13 ILE A 5 58.988 20.631 -4.682 1.00 0.00 H new ATOM 0 HG21 ILE A 5 58.078 18.482 -7.646 1.00 0.00 H new ATOM 0 HG22 ILE A 5 58.243 16.951 -6.753 1.00 0.00 H new ATOM 0 HG23 ILE A 5 56.921 18.074 -6.357 1.00 0.00 H new ATOM 0 HD11 ILE A 5 58.587 21.979 -6.728 1.00 0.00 H new ATOM 0 HD12 ILE A 5 59.937 20.849 -6.984 1.00 0.00 H new ATOM 0 HD13 ILE A 5 58.334 20.490 -7.668 1.00 0.00 H new ATOM 71 N PHE A 6 56.521 16.978 -3.990 1.00 0.00 N ATOM 72 CA PHE A 6 55.110 16.919 -3.615 1.00 0.00 C ATOM 73 C PHE A 6 54.668 15.466 -3.432 1.00 0.00 C ATOM 74 O PHE A 6 53.719 15.181 -2.699 1.00 0.00 O ATOM 75 CB PHE A 6 54.247 17.633 -4.682 1.00 0.00 C ATOM 76 CG PHE A 6 53.924 16.707 -5.850 1.00 0.00 C ATOM 77 CD1 PHE A 6 54.948 15.955 -6.470 1.00 0.00 C ATOM 78 CD2 PHE A 6 52.592 16.598 -6.320 1.00 0.00 C ATOM 79 CE1 PHE A 6 54.644 15.101 -7.551 1.00 0.00 C ATOM 80 CE2 PHE A 6 52.291 15.742 -7.401 1.00 0.00 C ATOM 81 CZ PHE A 6 53.316 14.994 -8.017 1.00 0.00 C ATOM 0 H PHE A 6 56.897 16.104 -4.358 1.00 0.00 H new ATOM 0 HA PHE A 6 54.973 17.434 -2.664 1.00 0.00 H new ATOM 0 HB2 PHE A 6 53.321 17.984 -4.227 1.00 0.00 H new ATOM 0 HB3 PHE A 6 54.775 18.513 -5.049 1.00 0.00 H new ATOM 0 HD1 PHE A 6 55.965 16.034 -6.115 1.00 0.00 H new ATOM 0 HD2 PHE A 6 51.806 17.171 -5.850 1.00 0.00 H new ATOM 0 HE1 PHE A 6 55.429 14.528 -8.023 1.00 0.00 H new ATOM 0 HE2 PHE A 6 51.275 15.660 -7.757 1.00 0.00 H new ATOM 0 HZ PHE A 6 53.085 14.340 -8.845 1.00 0.00 H new ATOM 91 N LYS A 7 55.365 14.555 -4.103 1.00 0.00 N ATOM 92 CA LYS A 7 55.042 13.136 -4.011 1.00 0.00 C ATOM 93 C LYS A 7 55.175 12.652 -2.570 1.00 0.00 C ATOM 94 O LYS A 7 54.207 12.183 -1.971 1.00 0.00 O ATOM 95 CB LYS A 7 55.979 12.331 -4.917 1.00 0.00 C ATOM 96 CG LYS A 7 55.581 10.850 -4.897 1.00 0.00 C ATOM 97 CD LYS A 7 56.257 10.113 -6.060 1.00 0.00 C ATOM 98 CE LYS A 7 57.781 10.172 -5.906 1.00 0.00 C ATOM 99 NZ LYS A 7 58.407 9.151 -6.793 1.00 0.00 N ATOM 0 H LYS A 7 56.153 14.772 -4.713 1.00 0.00 H new ATOM 0 HA LYS A 7 54.012 12.990 -4.335 1.00 0.00 H new ATOM 0 HB2 LYS A 7 55.932 12.715 -5.936 1.00 0.00 H new ATOM 0 HB3 LYS A 7 57.010 12.444 -4.581 1.00 0.00 H new ATOM 0 HG2 LYS A 7 55.874 10.398 -3.949 1.00 0.00 H new ATOM 0 HG3 LYS A 7 54.498 10.754 -4.975 1.00 0.00 H new ATOM 0 HD2 LYS A 7 55.926 9.075 -6.084 1.00 0.00 H new ATOM 0 HD3 LYS A 7 55.962 10.564 -7.007 1.00 0.00 H new ATOM 0 HE2 LYS A 7 58.146 11.166 -6.164 1.00 0.00 H new ATOM 0 HE3 LYS A 7 58.060 9.989 -4.868 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 59.441 9.189 -6.690 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 58.067 8.205 -6.527 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 58.150 9.346 -7.782 1.00 0.00 H new ATOM 113 N HIS A 8 56.381 12.768 -2.021 1.00 0.00 N ATOM 114 CA HIS A 8 56.636 12.343 -0.648 1.00 0.00 C ATOM 115 C HIS A 8 56.128 13.389 0.341 1.00 0.00 C ATOM 116 O HIS A 8 56.843 13.781 1.263 1.00 0.00 O ATOM 117 CB HIS A 8 58.136 12.129 -0.441 1.00 0.00 C ATOM 118 CG HIS A 8 58.385 11.609 0.948 1.00 0.00 C ATOM 119 ND1 HIS A 8 57.352 11.261 1.805 1.00 0.00 N ATOM 120 CD2 HIS A 8 59.545 11.373 1.646 1.00 0.00 C ATOM 121 CE1 HIS A 8 57.904 10.839 2.956 1.00 0.00 C ATOM 122 NE2 HIS A 8 59.238 10.887 2.914 1.00 0.00 N ATOM 0 H HIS A 8 57.194 13.151 -2.503 1.00 0.00 H new ATOM 0 HA HIS A 8 56.106 11.407 -0.472 1.00 0.00 H new ATOM 0 HB2 HIS A 8 58.518 11.423 -1.178 1.00 0.00 H new ATOM 0 HB3 HIS A 8 58.671 13.067 -0.590 1.00 0.00 H new ATOM 0 HD2 HIS A 8 60.543 11.539 1.268 1.00 0.00 H new ATOM 0 HE1 HIS A 8 57.337 10.502 3.811 1.00 0.00 H new ATOM 0 HE2 HIS A 8 59.891 10.624 3.652 1.00 0.00 H new ATOM 130 N GLY A 9 54.893 13.839 0.140 1.00 0.00 N ATOM 131 CA GLY A 9 54.306 14.836 1.016 1.00 0.00 C ATOM 132 C GLY A 9 52.814 14.984 0.792 1.00 0.00 C ATOM 133 O GLY A 9 52.094 15.492 1.653 1.00 0.00 O ATOM 0 H GLY A 9 54.286 13.529 -0.618 1.00 0.00 H new ATOM 0 HA2 GLY A 9 54.491 14.560 2.054 1.00 0.00 H new ATOM 0 HA3 GLY A 9 54.794 15.796 0.850 1.00 0.00 H new ATOM 137 N ARG A 10 52.344 14.534 -0.373 1.00 0.00 N ATOM 138 CA ARG A 10 50.921 14.613 -0.716 1.00 0.00 C ATOM 139 C ARG A 10 50.478 13.339 -1.420 1.00 0.00 C ATOM 140 O ARG A 10 49.423 13.301 -2.054 1.00 0.00 O ATOM 141 CB ARG A 10 50.667 15.816 -1.628 1.00 0.00 C ATOM 142 CG ARG A 10 51.200 17.085 -0.961 1.00 0.00 C ATOM 143 CD ARG A 10 50.865 18.298 -1.832 1.00 0.00 C ATOM 144 NE ARG A 10 49.385 18.471 -1.892 1.00 0.00 N ATOM 145 CZ ARG A 10 48.876 19.539 -2.443 1.00 0.00 C ATOM 146 NH1 ARG A 10 47.895 20.170 -1.858 1.00 0.00 N ATOM 147 NH2 ARG A 10 49.347 19.975 -3.579 1.00 0.00 N ATOM 0 H ARG A 10 52.927 14.111 -1.095 1.00 0.00 H new ATOM 0 HA ARG A 10 50.348 14.731 0.204 1.00 0.00 H new ATOM 0 HB2 ARG A 10 51.156 15.666 -2.590 1.00 0.00 H new ATOM 0 HB3 ARG A 10 49.600 15.917 -1.825 1.00 0.00 H new ATOM 0 HG2 ARG A 10 50.758 17.201 0.029 1.00 0.00 H new ATOM 0 HG3 ARG A 10 52.279 17.010 -0.822 1.00 0.00 H new ATOM 0 HD2 ARG A 10 51.331 19.194 -1.422 1.00 0.00 H new ATOM 0 HD3 ARG A 10 51.267 18.161 -2.836 1.00 0.00 H new ATOM 0 HE ARG A 10 48.771 17.755 -1.503 1.00 0.00 H new ATOM 0 HH11 ARG A 10 47.526 19.829 -0.970 1.00 0.00 H new ATOM 0 HH12 ARG A 10 47.497 21.005 -2.288 1.00 0.00 H new ATOM 0 HH21 ARG A 10 50.113 19.481 -4.037 1.00 0.00 H new ATOM 0 HH22 ARG A 10 48.949 20.810 -4.009 1.00 0.00 H new ATOM 161 N HIS A 11 51.287 12.292 -1.294 1.00 0.00 N ATOM 162 CA HIS A 11 50.968 11.008 -1.911 1.00 0.00 C ATOM 163 C HIS A 11 51.634 9.889 -1.171 1.00 0.00 C ATOM 164 O HIS A 11 52.723 10.049 -0.622 1.00 0.00 O ATOM 165 CB HIS A 11 51.374 10.996 -3.384 1.00 0.00 C ATOM 166 CG HIS A 11 50.528 11.977 -4.147 1.00 0.00 C ATOM 167 ND1 HIS A 11 50.830 13.329 -4.201 1.00 0.00 N ATOM 168 CD2 HIS A 11 49.384 11.818 -4.892 1.00 0.00 C ATOM 169 CE1 HIS A 11 49.888 13.925 -4.955 1.00 0.00 C ATOM 170 NE2 HIS A 11 48.983 13.049 -5.401 1.00 0.00 N ATOM 0 H HIS A 11 52.164 12.306 -0.773 1.00 0.00 H new ATOM 0 HA HIS A 11 49.889 10.863 -1.856 1.00 0.00 H new ATOM 0 HB2 HIS A 11 52.428 11.255 -3.483 1.00 0.00 H new ATOM 0 HB3 HIS A 11 51.251 9.995 -3.798 1.00 0.00 H new ATOM 0 HD2 HIS A 11 48.874 10.880 -5.057 1.00 0.00 H new ATOM 0 HE1 HIS A 11 49.866 14.983 -5.173 1.00 0.00 H new ATOM 0 HE2 HIS A 11 48.172 13.242 -5.989 1.00 0.00 H new ATOM 178 N ALA A 12 50.907 8.771 -1.145 1.00 0.00 N ATOM 179 CA ALA A 12 51.291 7.545 -0.455 1.00 0.00 C ATOM 180 C ALA A 12 51.183 7.748 1.026 1.00 0.00 C ATOM 181 O ALA A 12 50.686 6.896 1.757 1.00 0.00 O ATOM 182 CB ALA A 12 52.640 7.251 -0.701 1.00 0.00 C ATOM 0 H ALA A 12 50.007 8.694 -1.619 1.00 0.00 H new ATOM 0 HA ALA A 12 50.638 6.747 -0.809 1.00 0.00 H new ATOM 0 HB1 ALA A 12 52.913 6.333 -0.180 1.00 0.00 H new ATOM 0 HB2 ALA A 12 52.794 7.120 -1.772 1.00 0.00 H new ATOM 0 HB3 ALA A 12 53.262 8.071 -0.342 1.00 0.00 H new ATOM 188 N ALA A 13 51.419 9.017 1.421 1.00 0.00 N ATOM 189 CA ALA A 13 51.021 9.366 2.730 1.00 0.00 C ATOM 190 C ALA A 13 49.530 9.124 2.493 1.00 0.00 C ATOM 191 O ALA A 13 48.660 9.282 3.351 1.00 0.00 O ATOM 192 CB ALA A 13 51.327 10.822 3.056 1.00 0.00 C ATOM 0 H ALA A 13 51.858 9.751 0.866 1.00 0.00 H new ATOM 0 HA ALA A 13 51.492 8.840 3.560 1.00 0.00 H new ATOM 0 HB1 ALA A 13 51.003 11.043 4.073 1.00 0.00 H new ATOM 0 HB2 ALA A 13 52.400 10.996 2.971 1.00 0.00 H new ATOM 0 HB3 ALA A 13 50.798 11.470 2.358 1.00 0.00 H new ATOM 198 N LYS A 14 49.336 8.646 1.200 1.00 0.00 N ATOM 199 CA LYS A 14 48.039 8.252 0.656 1.00 0.00 C ATOM 200 C LYS A 14 48.012 6.774 0.278 1.00 0.00 C ATOM 201 O LYS A 14 48.919 6.035 0.600 1.00 0.00 O ATOM 202 CB LYS A 14 47.886 9.027 -0.637 1.00 0.00 C ATOM 203 CG LYS A 14 46.419 9.036 -1.166 1.00 0.00 C ATOM 204 CD LYS A 14 46.032 10.431 -1.696 1.00 0.00 C ATOM 205 CE LYS A 14 46.805 10.741 -2.986 1.00 0.00 C ATOM 206 NZ LYS A 14 46.151 10.049 -4.133 1.00 0.00 N ATOM 0 H LYS A 14 50.101 8.537 0.534 1.00 0.00 H new ATOM 0 HA LYS A 14 47.260 8.442 1.394 1.00 0.00 H new ATOM 0 HB2 LYS A 14 48.218 10.054 -0.481 1.00 0.00 H new ATOM 0 HB3 LYS A 14 48.538 8.593 -1.395 1.00 0.00 H new ATOM 0 HG2 LYS A 14 46.311 8.298 -1.961 1.00 0.00 H new ATOM 0 HG3 LYS A 14 45.738 8.745 -0.366 1.00 0.00 H new ATOM 0 HD2 LYS A 14 44.960 10.471 -1.887 1.00 0.00 H new ATOM 0 HD3 LYS A 14 46.249 11.188 -0.942 1.00 0.00 H new ATOM 0 HE2 LYS A 14 46.827 11.817 -3.160 1.00 0.00 H new ATOM 0 HE3 LYS A 14 47.840 10.412 -2.891 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 46.831 9.952 -4.913 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 45.831 9.106 -3.833 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 45.334 10.606 -4.454 1.00 0.00 H new ATOM 220 N HIS A 15 46.960 6.385 -0.464 1.00 0.00 N ATOM 221 CA HIS A 15 46.794 5.015 -0.961 1.00 0.00 C ATOM 222 C HIS A 15 47.361 3.996 0.005 1.00 0.00 C ATOM 223 O HIS A 15 47.699 2.883 -0.389 1.00 0.00 O ATOM 224 CB HIS A 15 47.495 4.867 -2.312 1.00 0.00 C ATOM 225 CG HIS A 15 47.000 5.927 -3.256 1.00 0.00 C ATOM 226 ND1 HIS A 15 47.863 6.742 -3.972 1.00 0.00 N ATOM 227 CD2 HIS A 15 45.733 6.314 -3.617 1.00 0.00 C ATOM 228 CE1 HIS A 15 47.112 7.568 -4.722 1.00 0.00 C ATOM 229 NE2 HIS A 15 45.807 7.350 -4.544 1.00 0.00 N ATOM 0 H HIS A 15 46.204 7.014 -0.734 1.00 0.00 H new ATOM 0 HA HIS A 15 45.725 4.829 -1.066 1.00 0.00 H new ATOM 0 HB2 HIS A 15 48.574 4.954 -2.185 1.00 0.00 H new ATOM 0 HB3 HIS A 15 47.302 3.878 -2.727 1.00 0.00 H new ATOM 0 HD2 HIS A 15 44.819 5.881 -3.239 1.00 0.00 H new ATOM 0 HE1 HIS A 15 47.516 8.317 -5.387 1.00 0.00 H new ATOM 0 HE2 HIS A 15 45.031 7.838 -4.991 1.00 0.00 H new ATOM 237 N ILE A 16 47.455 4.396 1.266 1.00 0.00 N ATOM 238 CA ILE A 16 47.977 3.550 2.304 1.00 0.00 C ATOM 239 C ILE A 16 48.175 4.357 3.533 1.00 0.00 C ATOM 240 O ILE A 16 47.742 4.001 4.629 1.00 0.00 O ATOM 241 CB ILE A 16 49.291 2.793 1.897 1.00 0.00 C ATOM 242 CG1 ILE A 16 49.950 2.174 3.161 1.00 0.00 C ATOM 243 CG2 ILE A 16 50.297 3.760 1.204 1.00 0.00 C ATOM 244 CD1 ILE A 16 50.864 0.991 2.790 1.00 0.00 C ATOM 0 H ILE A 16 47.168 5.320 1.588 1.00 0.00 H new ATOM 0 HA ILE A 16 47.244 2.765 2.489 1.00 0.00 H new ATOM 0 HB ILE A 16 49.030 2.003 1.193 1.00 0.00 H new ATOM 0 HG12 ILE A 16 50.530 2.936 3.682 1.00 0.00 H new ATOM 0 HG13 ILE A 16 49.176 1.837 3.850 1.00 0.00 H new ATOM 0 HG21 ILE A 16 51.199 3.212 0.931 1.00 0.00 H new ATOM 0 HG22 ILE A 16 49.841 4.177 0.306 1.00 0.00 H new ATOM 0 HG23 ILE A 16 50.556 4.568 1.889 1.00 0.00 H new ATOM 0 HD11 ILE A 16 51.311 0.579 3.695 1.00 0.00 H new ATOM 0 HD12 ILE A 16 50.277 0.220 2.291 1.00 0.00 H new ATOM 0 HD13 ILE A 16 51.652 1.336 2.121 1.00 0.00 H new ATOM 256 N GLY A 17 48.736 5.480 3.312 1.00 0.00 N ATOM 257 CA GLY A 17 48.900 6.425 4.366 1.00 0.00 C ATOM 258 C GLY A 17 47.528 6.981 4.625 1.00 0.00 C ATOM 259 O GLY A 17 47.257 7.562 5.676 1.00 0.00 O ATOM 0 H GLY A 17 49.096 5.779 2.406 1.00 0.00 H new ATOM 0 HA2 GLY A 17 49.306 5.950 5.259 1.00 0.00 H new ATOM 0 HA3 GLY A 17 49.596 7.214 4.081 1.00 0.00 H new ATOM 263 N HIS A 18 46.621 6.728 3.651 1.00 0.00 N ATOM 264 CA HIS A 18 45.230 7.149 3.810 1.00 0.00 C ATOM 265 C HIS A 18 44.529 6.093 4.644 1.00 0.00 C ATOM 266 O HIS A 18 43.735 6.401 5.532 1.00 0.00 O ATOM 267 CB HIS A 18 44.515 7.271 2.457 1.00 0.00 C ATOM 268 CG HIS A 18 43.162 7.901 2.660 1.00 0.00 C ATOM 269 ND1 HIS A 18 42.792 9.074 2.021 1.00 0.00 N ATOM 270 CD2 HIS A 18 42.083 7.538 3.429 1.00 0.00 C ATOM 271 CE1 HIS A 18 41.541 9.374 2.413 1.00 0.00 C ATOM 272 NE2 HIS A 18 41.062 8.469 3.271 1.00 0.00 N ATOM 0 H HIS A 18 46.829 6.248 2.775 1.00 0.00 H new ATOM 0 HA HIS A 18 45.204 8.129 4.287 1.00 0.00 H new ATOM 0 HB2 HIS A 18 45.110 7.875 1.772 1.00 0.00 H new ATOM 0 HB3 HIS A 18 44.405 6.287 2.001 1.00 0.00 H new ATOM 0 HD1 HIS A 18 43.365 9.612 1.371 1.00 0.00 H new ATOM 0 HD2 HIS A 18 42.035 6.663 4.060 1.00 0.00 H new ATOM 0 HE1 HIS A 18 40.991 10.240 2.076 1.00 0.00 H new ATOM 280 N ALA A 19 44.854 4.836 4.348 1.00 0.00 N ATOM 281 CA ALA A 19 44.267 3.709 5.075 1.00 0.00 C ATOM 282 C ALA A 19 45.124 2.461 4.902 1.00 0.00 C ATOM 283 O ALA A 19 45.746 1.977 5.848 1.00 0.00 O ATOM 284 CB ALA A 19 42.851 3.448 4.567 1.00 0.00 C ATOM 0 H ALA A 19 45.514 4.572 3.617 1.00 0.00 H new ATOM 0 HA ALA A 19 44.227 3.957 6.136 1.00 0.00 H new ATOM 0 HB1 ALA A 19 42.418 2.608 5.111 1.00 0.00 H new ATOM 0 HB2 ALA A 19 42.239 4.336 4.724 1.00 0.00 H new ATOM 0 HB3 ALA A 19 42.884 3.213 3.503 1.00 0.00 H new ATOM 290 N ALA A 20 45.142 1.953 3.683 1.00 0.00 N ATOM 291 CA ALA A 20 45.910 0.764 3.354 1.00 0.00 C ATOM 292 C ALA A 20 45.929 0.605 1.846 1.00 0.00 C ATOM 293 O ALA A 20 46.782 -0.081 1.283 1.00 0.00 O ATOM 294 CB ALA A 20 45.282 -0.460 4.004 1.00 0.00 C ATOM 0 H ALA A 20 44.628 2.350 2.896 1.00 0.00 H new ATOM 0 HA ALA A 20 46.929 0.864 3.728 1.00 0.00 H new ATOM 0 HB1 ALA A 20 45.865 -1.346 3.751 1.00 0.00 H new ATOM 0 HB2 ALA A 20 45.269 -0.331 5.086 1.00 0.00 H new ATOM 0 HB3 ALA A 20 44.262 -0.582 3.641 1.00 0.00 H new ATOM 300 N VAL A 21 44.965 1.264 1.201 1.00 0.00 N ATOM 301 CA VAL A 21 44.836 1.225 -0.252 1.00 0.00 C ATOM 302 C VAL A 21 44.196 2.520 -0.758 1.00 0.00 C ATOM 303 O VAL A 21 44.307 2.839 -1.937 1.00 0.00 O ATOM 304 CB VAL A 21 43.951 0.039 -0.699 1.00 0.00 C ATOM 305 CG1 VAL A 21 43.935 -0.043 -2.231 1.00 0.00 C ATOM 306 CG2 VAL A 21 44.507 -1.268 -0.120 1.00 0.00 C ATOM 0 H VAL A 21 44.259 1.834 1.668 1.00 0.00 H new ATOM 0 HA VAL A 21 45.836 1.108 -0.669 1.00 0.00 H new ATOM 0 HB VAL A 21 42.935 0.191 -0.334 1.00 0.00 H new ATOM 0 HG11 VAL A 21 43.311 -0.880 -2.544 1.00 0.00 H new ATOM 0 HG12 VAL A 21 43.533 0.883 -2.641 1.00 0.00 H new ATOM 0 HG13 VAL A 21 44.951 -0.191 -2.598 1.00 0.00 H new ATOM 0 HG21 VAL A 21 43.881 -2.102 -0.437 1.00 0.00 H new ATOM 0 HG22 VAL A 21 45.525 -1.421 -0.479 1.00 0.00 H new ATOM 0 HG23 VAL A 21 44.511 -1.211 0.968 1.00 0.00 H new ATOM 316 N ASN A 22 43.533 3.254 0.151 1.00 0.00 N ATOM 317 CA ASN A 22 42.862 4.520 -0.193 1.00 0.00 C ATOM 318 C ASN A 22 41.878 4.908 0.913 1.00 0.00 C ATOM 319 O ASN A 22 41.725 6.086 1.235 1.00 0.00 O ATOM 320 CB ASN A 22 42.096 4.379 -1.529 1.00 0.00 C ATOM 321 CG ASN A 22 41.055 5.499 -1.688 1.00 0.00 C ATOM 322 OD1 ASN A 22 39.891 5.308 -1.399 1.00 0.00 O ATOM 323 ND2 ASN A 22 41.432 6.664 -2.140 1.00 0.00 N ATOM 0 H ASN A 22 43.447 2.992 1.133 1.00 0.00 H new ATOM 0 HA ASN A 22 43.622 5.295 -0.296 1.00 0.00 H new ATOM 0 HB2 ASN A 22 42.800 4.411 -2.361 1.00 0.00 H new ATOM 0 HB3 ASN A 22 41.601 3.409 -1.568 1.00 0.00 H new ATOM 0 HD21 ASN A 22 40.749 7.414 -2.250 1.00 0.00 H new ATOM 0 HD22 ASN A 22 42.410 6.825 -2.383 1.00 0.00 H new ATOM 330 N HIS A 23 41.200 3.911 1.468 1.00 0.00 N ATOM 331 CA HIS A 23 40.212 4.159 2.512 1.00 0.00 C ATOM 332 C HIS A 23 39.728 2.847 3.121 1.00 0.00 C ATOM 333 O HIS A 23 38.569 2.732 3.522 1.00 0.00 O ATOM 334 CB HIS A 23 39.017 4.915 1.928 1.00 0.00 C ATOM 335 CG HIS A 23 38.079 5.304 3.037 1.00 0.00 C ATOM 336 ND1 HIS A 23 36.860 4.673 3.229 1.00 0.00 N ATOM 337 CD2 HIS A 23 38.166 6.260 4.019 1.00 0.00 C ATOM 338 CE1 HIS A 23 36.268 5.249 4.291 1.00 0.00 C ATOM 339 NE2 HIS A 23 37.021 6.223 4.810 1.00 0.00 N ATOM 0 H HIS A 23 41.314 2.929 1.215 1.00 0.00 H new ATOM 0 HA HIS A 23 40.682 4.758 3.292 1.00 0.00 H new ATOM 0 HB2 HIS A 23 39.359 5.804 1.398 1.00 0.00 H new ATOM 0 HB3 HIS A 23 38.498 4.290 1.201 1.00 0.00 H new ATOM 0 HD2 HIS A 23 38.996 6.937 4.157 1.00 0.00 H new ATOM 0 HE1 HIS A 23 35.302 4.959 4.677 1.00 0.00 H new ATOM 0 HE2 HIS A 23 36.804 6.813 5.613 1.00 0.00 H new ATOM 347 N TYR A 24 40.615 1.860 3.189 1.00 0.00 N ATOM 348 CA TYR A 24 40.254 0.562 3.754 1.00 0.00 C ATOM 349 C TYR A 24 39.575 0.738 5.109 1.00 0.00 C ATOM 350 O TYR A 24 38.952 -0.188 5.628 1.00 0.00 O ATOM 351 CB TYR A 24 41.501 -0.309 3.913 1.00 0.00 C ATOM 352 CG TYR A 24 41.091 -1.693 4.367 1.00 0.00 C ATOM 353 CD1 TYR A 24 40.507 -2.591 3.446 1.00 0.00 C ATOM 354 CD2 TYR A 24 41.288 -2.091 5.709 1.00 0.00 C ATOM 355 CE1 TYR A 24 40.121 -3.882 3.865 1.00 0.00 C ATOM 356 CE2 TYR A 24 40.902 -3.384 6.127 1.00 0.00 C ATOM 357 CZ TYR A 24 40.319 -4.279 5.205 1.00 0.00 C ATOM 358 OH TYR A 24 39.882 -5.517 5.629 1.00 0.00 O ATOM 0 H TYR A 24 41.579 1.931 2.864 1.00 0.00 H new ATOM 0 HA TYR A 24 39.558 0.073 3.072 1.00 0.00 H new ATOM 0 HB2 TYR A 24 42.040 -0.369 2.967 1.00 0.00 H new ATOM 0 HB3 TYR A 24 42.180 0.138 4.639 1.00 0.00 H new ATOM 0 HD1 TYR A 24 40.356 -2.289 2.420 1.00 0.00 H new ATOM 0 HD2 TYR A 24 41.734 -1.406 6.415 1.00 0.00 H new ATOM 0 HE1 TYR A 24 39.674 -4.567 3.160 1.00 0.00 H new ATOM 0 HE2 TYR A 24 41.053 -3.688 7.152 1.00 0.00 H new ATOM 0 HH TYR A 24 40.098 -5.633 6.578 1.00 0.00 H new ATOM 368 N LEU A 25 39.697 1.935 5.673 1.00 0.00 N ATOM 369 CA LEU A 25 39.089 2.228 6.965 1.00 0.00 C ATOM 370 C LEU A 25 39.501 1.185 8.000 1.00 0.00 C ATOM 371 O LEU A 25 40.580 1.269 8.585 1.00 0.00 O ATOM 372 CB LEU A 25 37.559 2.246 6.824 1.00 0.00 C ATOM 373 CG LEU A 25 36.903 2.878 8.077 1.00 0.00 C ATOM 374 CD1 LEU A 25 36.914 4.415 7.984 1.00 0.00 C ATOM 375 CD2 LEU A 25 35.449 2.403 8.192 1.00 0.00 C ATOM 0 H LEU A 25 40.209 2.714 5.258 1.00 0.00 H new ATOM 0 HA LEU A 25 39.435 3.206 7.301 1.00 0.00 H new ATOM 0 HB2 LEU A 25 37.277 2.811 5.935 1.00 0.00 H new ATOM 0 HB3 LEU A 25 37.189 1.230 6.687 1.00 0.00 H new ATOM 0 HG LEU A 25 37.473 2.569 8.953 1.00 0.00 H new ATOM 0 HD11 LEU A 25 36.448 4.837 8.875 1.00 0.00 H new ATOM 0 HD12 LEU A 25 37.943 4.768 7.911 1.00 0.00 H new ATOM 0 HD13 LEU A 25 36.359 4.730 7.101 1.00 0.00 H new ATOM 0 HD21 LEU A 25 34.989 2.849 9.074 1.00 0.00 H new ATOM 0 HD22 LEU A 25 34.896 2.705 7.303 1.00 0.00 H new ATOM 0 HD23 LEU A 25 35.427 1.317 8.281 1.00 0.00 H new TER 387 LEU A 25