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 Set 1.1: A 15 HIS :FLIP no HD1:sc=-0.00245 F(o=-3.8,f=-3.3) USER MOD Set 1.2: A 22 ASN : amide:sc= -3.25! C(o=-3.3!,f=-4.2!) USER MOD Set 2.1: A 14 LYS NZ :NH3+ -124:sc= 0.285 (180deg=-0.326) USER MOD Set 2.2: A 18 HIS : no HD1:sc= -1.27 K(o=-0.99,f=-8.9!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 46:sc= 0.854 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 HIS : no HD1:sc= -0.683 K(o=-0.68,f=-1.4) USER MOD Single : A 11 HIS : no HD1:sc= -0.775 X(o=-0.77,f=-0.84) USER MOD Single : A 23 HIS : no HD1:sc= -3.35 K(o=-3.3,f=-4.4!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 68.534 16.906 -6.981 1.00 0.00 N ATOM 2 CA GLY A 1 68.597 16.475 -5.597 1.00 0.00 C ATOM 3 C GLY A 1 67.252 16.584 -4.907 1.00 0.00 C ATOM 4 O GLY A 1 67.106 17.307 -3.921 1.00 0.00 O ATOM 0 H1 GLY A 1 69.474 16.816 -7.416 1.00 0.00 H new ATOM 0 H2 GLY A 1 67.855 16.313 -7.499 1.00 0.00 H new ATOM 0 H3 GLY A 1 68.228 17.899 -7.022 1.00 0.00 H new ATOM 0 HA2 GLY A 1 68.944 15.443 -5.554 1.00 0.00 H new ATOM 0 HA3 GLY A 1 69.329 17.080 -5.062 1.00 0.00 H new ATOM 10 N TRP A 2 66.264 15.859 -5.427 1.00 0.00 N ATOM 11 CA TRP A 2 64.920 15.878 -4.852 1.00 0.00 C ATOM 12 C TRP A 2 64.155 14.620 -5.247 1.00 0.00 C ATOM 13 O TRP A 2 64.011 13.693 -4.450 1.00 0.00 O ATOM 14 CB TRP A 2 64.159 17.112 -5.341 1.00 0.00 C ATOM 15 CG TRP A 2 64.862 18.348 -4.879 1.00 0.00 C ATOM 16 CD1 TRP A 2 65.561 19.189 -5.678 1.00 0.00 C ATOM 17 CD2 TRP A 2 64.947 18.896 -3.532 1.00 0.00 C ATOM 18 NE1 TRP A 2 66.072 20.221 -4.910 1.00 0.00 N ATOM 19 CE2 TRP A 2 65.725 20.090 -3.580 1.00 0.00 C ATOM 20 CE3 TRP A 2 64.431 18.482 -2.278 1.00 0.00 C ATOM 21 CZ2 TRP A 2 65.982 20.846 -2.424 1.00 0.00 C ATOM 22 CZ3 TRP A 2 64.688 19.241 -1.111 1.00 0.00 C ATOM 23 CH2 TRP A 2 65.462 20.421 -1.185 1.00 0.00 C ATOM 0 H TRP A 2 66.367 15.254 -6.241 1.00 0.00 H new ATOM 0 HA TRP A 2 65.009 15.913 -3.766 1.00 0.00 H new ATOM 0 HB2 TRP A 2 64.093 17.104 -6.429 1.00 0.00 H new ATOM 0 HB3 TRP A 2 63.138 17.097 -4.959 1.00 0.00 H new ATOM 0 HD1 TRP A 2 65.698 19.073 -6.743 1.00 0.00 H new ATOM 0 HE1 TRP A 2 66.636 20.985 -5.281 1.00 0.00 H new ATOM 0 HE3 TRP A 2 63.838 17.582 -2.213 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 66.574 21.747 -2.484 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 64.291 18.917 -0.160 1.00 0.00 H new ATOM 0 HH2 TRP A 2 65.655 20.997 -0.292 1.00 0.00 H new ATOM 34 N GLY A 3 63.666 14.593 -6.483 1.00 0.00 N ATOM 35 CA GLY A 3 62.921 13.448 -6.972 1.00 0.00 C ATOM 36 C GLY A 3 61.576 13.314 -6.286 1.00 0.00 C ATOM 37 O GLY A 3 61.038 12.213 -6.164 1.00 0.00 O ATOM 0 H GLY A 3 63.774 15.350 -7.158 1.00 0.00 H new ATOM 0 HA2 GLY A 3 62.772 13.544 -8.047 1.00 0.00 H new ATOM 0 HA3 GLY A 3 63.503 12.540 -6.811 1.00 0.00 H new ATOM 41 N SER A 4 61.031 14.439 -5.837 1.00 0.00 N ATOM 42 CA SER A 4 59.738 14.433 -5.160 1.00 0.00 C ATOM 43 C SER A 4 59.198 15.853 -5.028 1.00 0.00 C ATOM 44 O SER A 4 59.258 16.454 -3.955 1.00 0.00 O ATOM 45 CB SER A 4 59.878 13.807 -3.774 1.00 0.00 C ATOM 46 OG SER A 4 60.815 14.557 -3.012 1.00 0.00 O ATOM 0 H SER A 4 61.460 15.360 -5.928 1.00 0.00 H new ATOM 0 HA SER A 4 59.039 13.844 -5.754 1.00 0.00 H new ATOM 0 HB2 SER A 4 58.912 13.791 -3.270 1.00 0.00 H new ATOM 0 HB3 SER A 4 60.209 12.772 -3.862 1.00 0.00 H new ATOM 0 HG SER A 4 60.628 15.514 -3.113 1.00 0.00 H new ATOM 52 N ILE A 5 58.668 16.386 -6.125 1.00 0.00 N ATOM 53 CA ILE A 5 58.118 17.737 -6.118 1.00 0.00 C ATOM 54 C ILE A 5 56.878 17.802 -5.232 1.00 0.00 C ATOM 55 O ILE A 5 56.590 18.833 -4.625 1.00 0.00 O ATOM 56 CB ILE A 5 57.736 18.185 -7.546 1.00 0.00 C ATOM 57 CG1 ILE A 5 58.877 17.827 -8.509 1.00 0.00 C ATOM 58 CG2 ILE A 5 57.496 19.701 -7.568 1.00 0.00 C ATOM 59 CD1 ILE A 5 58.554 18.340 -9.917 1.00 0.00 C ATOM 0 H ILE A 5 58.608 15.907 -7.024 1.00 0.00 H new ATOM 0 HA ILE A 5 58.886 18.404 -5.726 1.00 0.00 H new ATOM 0 HB ILE A 5 56.823 17.677 -7.856 1.00 0.00 H new ATOM 0 HG12 ILE A 5 59.811 18.266 -8.158 1.00 0.00 H new ATOM 0 HG13 ILE A 5 59.021 16.747 -8.530 1.00 0.00 H new ATOM 0 HG21 ILE A 5 57.227 20.012 -8.577 1.00 0.00 H new ATOM 0 HG22 ILE A 5 56.686 19.951 -6.883 1.00 0.00 H new ATOM 0 HG23 ILE A 5 58.405 20.218 -7.259 1.00 0.00 H new ATOM 0 HD11 ILE A 5 59.368 18.082 -10.594 1.00 0.00 H new ATOM 0 HD12 ILE A 5 57.630 17.880 -10.269 1.00 0.00 H new ATOM 0 HD13 ILE A 5 58.433 19.423 -9.891 1.00 0.00 H new ATOM 71 N PHE A 6 56.147 16.691 -5.164 1.00 0.00 N ATOM 72 CA PHE A 6 54.934 16.620 -4.350 1.00 0.00 C ATOM 73 C PHE A 6 54.673 15.182 -3.916 1.00 0.00 C ATOM 74 O PHE A 6 53.814 14.925 -3.073 1.00 0.00 O ATOM 75 CB PHE A 6 53.736 17.139 -5.148 1.00 0.00 C ATOM 76 CG PHE A 6 53.882 18.628 -5.374 1.00 0.00 C ATOM 77 CD1 PHE A 6 54.166 19.131 -6.665 1.00 0.00 C ATOM 78 CD2 PHE A 6 53.731 19.520 -4.290 1.00 0.00 C ATOM 79 CE1 PHE A 6 54.299 20.521 -6.868 1.00 0.00 C ATOM 80 CE2 PHE A 6 53.866 20.911 -4.493 1.00 0.00 C ATOM 81 CZ PHE A 6 54.150 21.412 -5.783 1.00 0.00 C ATOM 0 H PHE A 6 56.372 15.829 -5.661 1.00 0.00 H new ATOM 0 HA PHE A 6 55.073 17.240 -3.464 1.00 0.00 H new ATOM 0 HB2 PHE A 6 53.672 16.621 -6.105 1.00 0.00 H new ATOM 0 HB3 PHE A 6 52.811 16.932 -4.610 1.00 0.00 H new ATOM 0 HD1 PHE A 6 54.281 18.451 -7.496 1.00 0.00 H new ATOM 0 HD2 PHE A 6 53.512 19.138 -3.304 1.00 0.00 H new ATOM 0 HE1 PHE A 6 54.515 20.904 -7.855 1.00 0.00 H new ATOM 0 HE2 PHE A 6 53.752 21.592 -3.662 1.00 0.00 H new ATOM 0 HZ PHE A 6 54.253 22.476 -5.939 1.00 0.00 H new ATOM 91 N LYS A 7 55.422 14.248 -4.496 1.00 0.00 N ATOM 92 CA LYS A 7 55.265 12.839 -4.157 1.00 0.00 C ATOM 93 C LYS A 7 55.334 12.645 -2.646 1.00 0.00 C ATOM 94 O LYS A 7 54.313 12.443 -1.988 1.00 0.00 O ATOM 95 CB LYS A 7 56.361 12.012 -4.831 1.00 0.00 C ATOM 96 CG LYS A 7 56.313 12.233 -6.344 1.00 0.00 C ATOM 97 CD LYS A 7 57.404 11.397 -7.017 1.00 0.00 C ATOM 98 CE LYS A 7 57.380 11.644 -8.526 1.00 0.00 C ATOM 99 NZ LYS A 7 58.310 10.693 -9.200 1.00 0.00 N ATOM 0 H LYS A 7 56.138 14.440 -5.197 1.00 0.00 H new ATOM 0 HA LYS A 7 54.291 12.504 -4.513 1.00 0.00 H new ATOM 0 HB2 LYS A 7 57.338 12.299 -4.442 1.00 0.00 H new ATOM 0 HB3 LYS A 7 56.225 10.955 -4.603 1.00 0.00 H new ATOM 0 HG2 LYS A 7 55.334 11.953 -6.732 1.00 0.00 H new ATOM 0 HG3 LYS A 7 56.456 13.289 -6.573 1.00 0.00 H new ATOM 0 HD2 LYS A 7 58.381 11.660 -6.611 1.00 0.00 H new ATOM 0 HD3 LYS A 7 57.246 10.339 -6.809 1.00 0.00 H new ATOM 0 HE2 LYS A 7 56.368 11.514 -8.911 1.00 0.00 H new ATOM 0 HE3 LYS A 7 57.674 12.671 -8.742 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 58.294 10.860 -10.226 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 59.275 10.838 -8.840 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 58.010 9.717 -9.004 1.00 0.00 H new ATOM 113 N HIS A 8 56.545 12.711 -2.103 1.00 0.00 N ATOM 114 CA HIS A 8 56.742 12.546 -0.666 1.00 0.00 C ATOM 115 C HIS A 8 56.335 13.814 0.077 1.00 0.00 C ATOM 116 O HIS A 8 57.178 14.513 0.639 1.00 0.00 O ATOM 117 CB HIS A 8 58.210 12.231 -0.373 1.00 0.00 C ATOM 118 CG HIS A 8 58.386 11.980 1.099 1.00 0.00 C ATOM 119 ND1 HIS A 8 57.309 11.780 1.949 1.00 0.00 N ATOM 120 CD2 HIS A 8 59.506 11.894 1.886 1.00 0.00 C ATOM 121 CE1 HIS A 8 57.799 11.585 3.185 1.00 0.00 C ATOM 122 NE2 HIS A 8 59.134 11.643 3.204 1.00 0.00 N ATOM 0 H HIS A 8 57.401 12.877 -2.632 1.00 0.00 H new ATOM 0 HA HIS A 8 56.118 11.720 -0.324 1.00 0.00 H new ATOM 0 HB2 HIS A 8 58.526 11.356 -0.942 1.00 0.00 H new ATOM 0 HB3 HIS A 8 58.841 13.062 -0.689 1.00 0.00 H new ATOM 0 HD2 HIS A 8 60.522 12.004 1.537 1.00 0.00 H new ATOM 0 HE1 HIS A 8 57.188 11.403 4.057 1.00 0.00 H new ATOM 0 HE2 HIS A 8 59.748 11.528 4.010 1.00 0.00 H new ATOM 130 N GLY A 9 55.037 14.107 0.073 1.00 0.00 N ATOM 131 CA GLY A 9 54.533 15.291 0.746 1.00 0.00 C ATOM 132 C GLY A 9 53.025 15.262 0.895 1.00 0.00 C ATOM 133 O GLY A 9 52.465 15.944 1.753 1.00 0.00 O ATOM 0 H GLY A 9 54.323 13.542 -0.387 1.00 0.00 H new ATOM 0 HA2 GLY A 9 54.993 15.371 1.731 1.00 0.00 H new ATOM 0 HA3 GLY A 9 54.825 16.179 0.185 1.00 0.00 H new ATOM 137 N ARG A 10 52.364 14.466 0.058 1.00 0.00 N ATOM 138 CA ARG A 10 50.909 14.357 0.111 1.00 0.00 C ATOM 139 C ARG A 10 50.437 13.097 -0.609 1.00 0.00 C ATOM 140 O ARG A 10 49.261 12.970 -0.949 1.00 0.00 O ATOM 141 CB ARG A 10 50.265 15.586 -0.533 1.00 0.00 C ATOM 142 CG ARG A 10 50.793 15.757 -1.959 1.00 0.00 C ATOM 143 CD ARG A 10 50.171 17.006 -2.587 1.00 0.00 C ATOM 144 NE ARG A 10 48.686 16.915 -2.505 1.00 0.00 N ATOM 145 CZ ARG A 10 47.951 17.956 -2.790 1.00 0.00 C ATOM 146 NH1 ARG A 10 48.499 19.016 -3.319 1.00 0.00 N ATOM 147 NH2 ARG A 10 46.669 17.936 -2.546 1.00 0.00 N ATOM 0 H ARG A 10 52.808 13.892 -0.659 1.00 0.00 H new ATOM 0 HA ARG A 10 50.609 14.298 1.157 1.00 0.00 H new ATOM 0 HB2 ARG A 10 49.181 15.475 -0.547 1.00 0.00 H new ATOM 0 HB3 ARG A 10 50.487 16.476 0.056 1.00 0.00 H new ATOM 0 HG2 ARG A 10 51.879 15.845 -1.948 1.00 0.00 H new ATOM 0 HG3 ARG A 10 50.551 14.878 -2.556 1.00 0.00 H new ATOM 0 HD2 ARG A 10 50.521 17.899 -2.069 1.00 0.00 H new ATOM 0 HD3 ARG A 10 50.484 17.098 -3.627 1.00 0.00 H new ATOM 0 HE ARG A 10 48.243 16.039 -2.226 1.00 0.00 H new ATOM 0 HH11 ARG A 10 49.501 19.031 -3.510 1.00 0.00 H new ATOM 0 HH12 ARG A 10 47.925 19.829 -3.542 1.00 0.00 H new ATOM 0 HH21 ARG A 10 46.241 17.107 -2.133 1.00 0.00 H new ATOM 0 HH22 ARG A 10 46.095 18.749 -2.769 1.00 0.00 H new ATOM 161 N HIS A 11 51.363 12.162 -0.834 1.00 0.00 N ATOM 162 CA HIS A 11 51.034 10.902 -1.511 1.00 0.00 C ATOM 163 C HIS A 11 51.662 9.742 -0.797 1.00 0.00 C ATOM 164 O HIS A 11 52.736 9.866 -0.214 1.00 0.00 O ATOM 165 CB HIS A 11 51.494 10.935 -2.970 1.00 0.00 C ATOM 166 CG HIS A 11 50.769 12.026 -3.706 1.00 0.00 C ATOM 167 ND1 HIS A 11 51.438 13.001 -4.430 1.00 0.00 N ATOM 168 CD2 HIS A 11 49.431 12.307 -3.846 1.00 0.00 C ATOM 169 CE1 HIS A 11 50.511 13.814 -4.968 1.00 0.00 C ATOM 170 NE2 HIS A 11 49.272 13.436 -4.644 1.00 0.00 N ATOM 0 H HIS A 11 52.341 12.251 -0.560 1.00 0.00 H new ATOM 0 HA HIS A 11 49.951 10.780 -1.492 1.00 0.00 H new ATOM 0 HB2 HIS A 11 52.570 11.104 -3.018 1.00 0.00 H new ATOM 0 HB3 HIS A 11 51.301 9.973 -3.444 1.00 0.00 H new ATOM 0 HD2 HIS A 11 48.626 11.739 -3.404 1.00 0.00 H new ATOM 0 HE1 HIS A 11 50.741 14.669 -5.587 1.00 0.00 H new ATOM 0 HE2 HIS A 11 48.397 13.880 -4.922 1.00 0.00 H new ATOM 178 N ALA A 12 50.923 8.629 -0.842 1.00 0.00 N ATOM 179 CA ALA A 12 51.280 7.368 -0.193 1.00 0.00 C ATOM 180 C ALA A 12 51.152 7.509 1.292 1.00 0.00 C ATOM 181 O ALA A 12 50.628 6.637 1.978 1.00 0.00 O ATOM 182 CB ALA A 12 52.631 7.074 -0.430 1.00 0.00 C ATOM 0 H ALA A 12 50.037 8.581 -1.345 1.00 0.00 H new ATOM 0 HA ALA A 12 50.622 6.593 -0.587 1.00 0.00 H new ATOM 0 HB1 ALA A 12 52.889 6.133 0.056 1.00 0.00 H new ATOM 0 HB2 ALA A 12 52.801 6.986 -1.503 1.00 0.00 H new ATOM 0 HB3 ALA A 12 53.253 7.873 -0.028 1.00 0.00 H new ATOM 188 N ALA A 13 51.406 8.753 1.748 1.00 0.00 N ATOM 189 CA ALA A 13 50.994 9.049 3.065 1.00 0.00 C ATOM 190 C ALA A 13 49.503 8.845 2.798 1.00 0.00 C ATOM 191 O ALA A 13 48.626 8.963 3.653 1.00 0.00 O ATOM 192 CB ALA A 13 51.320 10.484 3.460 1.00 0.00 C ATOM 0 H ALA A 13 51.868 9.503 1.234 1.00 0.00 H new ATOM 0 HA ALA A 13 51.443 8.477 3.877 1.00 0.00 H new ATOM 0 HB1 ALA A 13 50.985 10.665 4.481 1.00 0.00 H new ATOM 0 HB2 ALA A 13 52.397 10.643 3.398 1.00 0.00 H new ATOM 0 HB3 ALA A 13 50.812 11.172 2.784 1.00 0.00 H new ATOM 198 N LYS A 14 49.318 8.444 1.476 1.00 0.00 N ATOM 199 CA LYS A 14 48.023 8.098 0.896 1.00 0.00 C ATOM 200 C LYS A 14 47.971 6.638 0.471 1.00 0.00 C ATOM 201 O LYS A 14 48.862 5.870 0.765 1.00 0.00 O ATOM 202 CB LYS A 14 47.906 8.908 -0.377 1.00 0.00 C ATOM 203 CG LYS A 14 46.451 8.965 -0.930 1.00 0.00 C ATOM 204 CD LYS A 14 46.140 10.371 -1.470 1.00 0.00 C ATOM 205 CE LYS A 14 44.836 10.339 -2.271 1.00 0.00 C ATOM 206 NZ LYS A 14 43.736 9.819 -1.410 1.00 0.00 N ATOM 0 H LYS A 14 50.089 8.364 0.813 1.00 0.00 H new ATOM 0 HA LYS A 14 47.238 8.288 1.628 1.00 0.00 H new ATOM 0 HB2 LYS A 14 48.258 9.923 -0.189 1.00 0.00 H new ATOM 0 HB3 LYS A 14 48.561 8.479 -1.136 1.00 0.00 H new ATOM 0 HG2 LYS A 14 46.327 8.228 -1.723 1.00 0.00 H new ATOM 0 HG3 LYS A 14 45.745 8.706 -0.141 1.00 0.00 H new ATOM 0 HD2 LYS A 14 46.054 11.077 -0.644 1.00 0.00 H new ATOM 0 HD3 LYS A 14 46.958 10.718 -2.102 1.00 0.00 H new ATOM 0 HE2 LYS A 14 44.591 11.340 -2.627 1.00 0.00 H new ATOM 0 HE3 LYS A 14 44.953 9.707 -3.151 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 43.295 8.996 -1.869 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 44.122 9.535 -0.487 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 43.022 10.562 -1.273 1.00 0.00 H new ATOM 220 N HIS A 15 46.910 6.300 -0.276 1.00 0.00 N ATOM 221 CA HIS A 15 46.703 4.953 -0.816 1.00 0.00 C ATOM 222 C HIS A 15 47.212 3.880 0.127 1.00 0.00 C ATOM 223 O HIS A 15 47.428 2.742 -0.284 1.00 0.00 O ATOM 224 CB HIS A 15 47.416 4.822 -2.163 1.00 0.00 C ATOM 225 CG HIS A 15 46.824 5.798 -3.141 1.00 0.00 C ATOM 226 ND1 HIS A 15 45.526 6.060 -3.505 1.00 0.00 N flip ATOM 227 CD2 HIS A 15 47.609 6.659 -3.892 1.00 0.00 C flip ATOM 228 CE1 HIS A 15 45.504 7.068 -4.465 1.00 0.00 C flip ATOM 229 NE2 HIS A 15 46.784 7.393 -4.661 1.00 0.00 N flip ATOM 0 H HIS A 15 46.170 6.957 -0.522 1.00 0.00 H new ATOM 0 HA HIS A 15 45.630 4.810 -0.941 1.00 0.00 H new ATOM 0 HB2 HIS A 15 48.482 5.014 -2.042 1.00 0.00 H new ATOM 0 HB3 HIS A 15 47.316 3.805 -2.542 1.00 0.00 H new ATOM 0 HD2 HIS A 15 48.686 6.728 -3.865 1.00 0.00 H new ATOM 0 HE1 HIS A 15 44.637 7.495 -4.948 1.00 0.00 H new ATOM 0 HE2 HIS A 15 47.098 8.110 -5.314 1.00 0.00 H new ATOM 237 N ILE A 16 47.391 4.259 1.383 1.00 0.00 N ATOM 238 CA ILE A 16 47.867 3.359 2.399 1.00 0.00 C ATOM 239 C ILE A 16 48.080 4.104 3.665 1.00 0.00 C ATOM 240 O ILE A 16 47.653 3.695 4.744 1.00 0.00 O ATOM 241 CB ILE A 16 49.146 2.582 1.965 1.00 0.00 C ATOM 242 CG1 ILE A 16 49.791 1.887 3.197 1.00 0.00 C ATOM 243 CG2 ILE A 16 50.171 3.547 1.303 1.00 0.00 C ATOM 244 CD1 ILE A 16 50.619 0.663 2.767 1.00 0.00 C ATOM 0 H ILE A 16 47.207 5.205 1.718 1.00 0.00 H new ATOM 0 HA ILE A 16 47.102 2.599 2.558 1.00 0.00 H new ATOM 0 HB ILE A 16 48.860 1.823 1.236 1.00 0.00 H new ATOM 0 HG12 ILE A 16 50.429 2.595 3.726 1.00 0.00 H new ATOM 0 HG13 ILE A 16 49.012 1.577 3.894 1.00 0.00 H new ATOM 0 HG21 ILE A 16 51.058 2.988 1.006 1.00 0.00 H new ATOM 0 HG22 ILE A 16 49.721 4.008 0.423 1.00 0.00 H new ATOM 0 HG23 ILE A 16 50.453 4.323 2.015 1.00 0.00 H new ATOM 0 HD11 ILE A 16 51.060 0.194 3.647 1.00 0.00 H new ATOM 0 HD12 ILE A 16 49.973 -0.053 2.260 1.00 0.00 H new ATOM 0 HD13 ILE A 16 51.412 0.980 2.089 1.00 0.00 H new ATOM 256 N GLY A 17 48.638 5.238 3.498 1.00 0.00 N ATOM 257 CA GLY A 17 48.808 6.132 4.599 1.00 0.00 C ATOM 258 C GLY A 17 47.456 6.757 4.824 1.00 0.00 C ATOM 259 O GLY A 17 47.192 7.369 5.859 1.00 0.00 O ATOM 0 H GLY A 17 48.992 5.582 2.605 1.00 0.00 H new ATOM 0 HA2 GLY A 17 49.147 5.600 5.488 1.00 0.00 H new ATOM 0 HA3 GLY A 17 49.559 6.890 4.376 1.00 0.00 H new ATOM 263 N HIS A 18 46.566 6.548 3.823 1.00 0.00 N ATOM 264 CA HIS A 18 45.192 7.053 3.909 1.00 0.00 C ATOM 265 C HIS A 18 44.286 5.958 4.482 1.00 0.00 C ATOM 266 O HIS A 18 43.457 6.235 5.345 1.00 0.00 O ATOM 267 CB HIS A 18 44.684 7.484 2.504 1.00 0.00 C ATOM 268 CG HIS A 18 44.807 8.981 2.321 1.00 0.00 C ATOM 269 ND1 HIS A 18 44.036 9.676 1.403 1.00 0.00 N ATOM 270 CD2 HIS A 18 45.604 9.922 2.928 1.00 0.00 C ATOM 271 CE1 HIS A 18 44.379 10.973 1.482 1.00 0.00 C ATOM 272 NE2 HIS A 18 45.332 11.178 2.396 1.00 0.00 N ATOM 0 H HIS A 18 46.779 6.041 2.964 1.00 0.00 H new ATOM 0 HA HIS A 18 45.171 7.924 4.564 1.00 0.00 H new ATOM 0 HB2 HIS A 18 45.258 6.971 1.732 1.00 0.00 H new ATOM 0 HB3 HIS A 18 43.644 7.183 2.381 1.00 0.00 H new ATOM 0 HD2 HIS A 18 46.331 9.717 3.700 1.00 0.00 H new ATOM 0 HE1 HIS A 18 43.938 11.754 0.880 1.00 0.00 H new ATOM 0 HE2 HIS A 18 45.767 12.065 2.649 1.00 0.00 H new ATOM 280 N ALA A 19 44.451 4.718 3.996 1.00 0.00 N ATOM 281 CA ALA A 19 43.631 3.596 4.475 1.00 0.00 C ATOM 282 C ALA A 19 43.773 2.401 3.536 1.00 0.00 C ATOM 283 O ALA A 19 43.018 1.434 3.637 1.00 0.00 O ATOM 284 CB ALA A 19 42.150 4.012 4.561 1.00 0.00 C ATOM 0 H ALA A 19 45.135 4.469 3.281 1.00 0.00 H new ATOM 0 HA ALA A 19 43.979 3.315 5.469 1.00 0.00 H new ATOM 0 HB1 ALA A 19 41.556 3.170 4.917 1.00 0.00 H new ATOM 0 HB2 ALA A 19 42.046 4.848 5.253 1.00 0.00 H new ATOM 0 HB3 ALA A 19 41.799 4.312 3.574 1.00 0.00 H new ATOM 290 N ALA A 20 44.722 2.478 2.611 1.00 0.00 N ATOM 291 CA ALA A 20 44.919 1.399 1.652 1.00 0.00 C ATOM 292 C ALA A 20 43.626 1.188 0.880 1.00 0.00 C ATOM 293 O ALA A 20 43.463 0.210 0.150 1.00 0.00 O ATOM 294 CB ALA A 20 45.323 0.120 2.374 1.00 0.00 C ATOM 0 H ALA A 20 45.360 3.267 2.505 1.00 0.00 H new ATOM 0 HA ALA A 20 45.718 1.663 0.959 1.00 0.00 H new ATOM 0 HB1 ALA A 20 45.467 -0.679 1.646 1.00 0.00 H new ATOM 0 HB2 ALA A 20 46.253 0.287 2.918 1.00 0.00 H new ATOM 0 HB3 ALA A 20 44.539 -0.165 3.075 1.00 0.00 H new ATOM 300 N VAL A 21 42.707 2.131 1.068 1.00 0.00 N ATOM 301 CA VAL A 21 41.401 2.099 0.422 1.00 0.00 C ATOM 302 C VAL A 21 40.941 3.527 0.160 1.00 0.00 C ATOM 303 O VAL A 21 39.932 3.744 -0.505 1.00 0.00 O ATOM 304 CB VAL A 21 40.364 1.408 1.332 1.00 0.00 C ATOM 305 CG1 VAL A 21 38.979 1.411 0.655 1.00 0.00 C ATOM 306 CG2 VAL A 21 40.813 -0.036 1.605 1.00 0.00 C ATOM 0 H VAL A 21 42.848 2.939 1.674 1.00 0.00 H new ATOM 0 HA VAL A 21 41.486 1.544 -0.512 1.00 0.00 H new ATOM 0 HB VAL A 21 40.291 1.951 2.275 1.00 0.00 H new ATOM 0 HG11 VAL A 21 38.255 0.921 1.306 1.00 0.00 H new ATOM 0 HG12 VAL A 21 38.666 2.439 0.472 1.00 0.00 H new ATOM 0 HG13 VAL A 21 39.036 0.875 -0.293 1.00 0.00 H new ATOM 0 HG21 VAL A 21 40.083 -0.529 2.248 1.00 0.00 H new ATOM 0 HG22 VAL A 21 40.890 -0.577 0.662 1.00 0.00 H new ATOM 0 HG23 VAL A 21 41.785 -0.028 2.099 1.00 0.00 H new ATOM 316 N ASN A 22 41.709 4.481 0.715 1.00 0.00 N ATOM 317 CA ASN A 22 41.443 5.929 0.598 1.00 0.00 C ATOM 318 C ASN A 22 40.725 6.434 1.843 1.00 0.00 C ATOM 319 O ASN A 22 40.958 7.552 2.301 1.00 0.00 O ATOM 320 CB ASN A 22 40.606 6.285 -0.637 1.00 0.00 C ATOM 321 CG ASN A 22 41.176 5.587 -1.876 1.00 0.00 C ATOM 322 OD1 ASN A 22 40.476 4.867 -2.559 1.00 0.00 O ATOM 323 ND2 ASN A 22 42.428 5.773 -2.194 1.00 0.00 N ATOM 0 H ASN A 22 42.542 4.268 1.264 1.00 0.00 H new ATOM 0 HA ASN A 22 42.414 6.413 0.492 1.00 0.00 H new ATOM 0 HB2 ASN A 22 39.570 5.983 -0.484 1.00 0.00 H new ATOM 0 HB3 ASN A 22 40.604 7.365 -0.786 1.00 0.00 H new ATOM 0 HD21 ASN A 22 42.819 5.314 -3.016 1.00 0.00 H new ATOM 0 HD22 ASN A 22 43.016 6.378 -1.620 1.00 0.00 H new ATOM 330 N HIS A 23 39.849 5.597 2.382 1.00 0.00 N ATOM 331 CA HIS A 23 39.086 5.951 3.579 1.00 0.00 C ATOM 332 C HIS A 23 38.596 4.694 4.289 1.00 0.00 C ATOM 333 O HIS A 23 37.685 4.014 3.814 1.00 0.00 O ATOM 334 CB HIS A 23 37.886 6.821 3.195 1.00 0.00 C ATOM 335 CG HIS A 23 38.371 8.156 2.697 1.00 0.00 C ATOM 336 ND1 HIS A 23 39.186 8.977 3.460 1.00 0.00 N ATOM 337 CD2 HIS A 23 38.162 8.826 1.517 1.00 0.00 C ATOM 338 CE1 HIS A 23 39.436 10.084 2.738 1.00 0.00 C ATOM 339 NE2 HIS A 23 38.836 10.044 1.546 1.00 0.00 N ATOM 0 H HIS A 23 39.647 4.668 2.012 1.00 0.00 H new ATOM 0 HA HIS A 23 39.738 6.507 4.253 1.00 0.00 H new ATOM 0 HB2 HIS A 23 37.297 6.326 2.423 1.00 0.00 H new ATOM 0 HB3 HIS A 23 37.232 6.958 4.057 1.00 0.00 H new ATOM 0 HD2 HIS A 23 37.566 8.464 0.692 1.00 0.00 H new ATOM 0 HE1 HIS A 23 40.048 10.905 3.081 1.00 0.00 H new ATOM 0 HE2 HIS A 23 38.865 10.753 0.814 1.00 0.00 H new ATOM 347 N TYR A 24 39.205 4.392 5.431 1.00 0.00 N ATOM 348 CA TYR A 24 38.825 3.214 6.202 1.00 0.00 C ATOM 349 C TYR A 24 37.368 3.310 6.644 1.00 0.00 C ATOM 350 O TYR A 24 36.777 2.324 7.085 1.00 0.00 O ATOM 351 CB TYR A 24 39.727 3.084 7.432 1.00 0.00 C ATOM 352 CG TYR A 24 39.375 1.823 8.184 1.00 0.00 C ATOM 353 CD1 TYR A 24 39.972 0.596 7.822 1.00 0.00 C ATOM 354 CD2 TYR A 24 38.450 1.870 9.251 1.00 0.00 C ATOM 355 CE1 TYR A 24 39.644 -0.583 8.525 1.00 0.00 C ATOM 356 CE2 TYR A 24 38.122 0.690 9.954 1.00 0.00 C ATOM 357 CZ TYR A 24 38.719 -0.537 9.591 1.00 0.00 C ATOM 358 OH TYR A 24 38.317 -1.705 10.205 1.00 0.00 O ATOM 0 H TYR A 24 39.959 4.943 5.841 1.00 0.00 H new ATOM 0 HA TYR A 24 38.943 2.334 5.570 1.00 0.00 H new ATOM 0 HB2 TYR A 24 40.773 3.058 7.128 1.00 0.00 H new ATOM 0 HB3 TYR A 24 39.604 3.952 8.079 1.00 0.00 H new ATOM 0 HD1 TYR A 24 40.680 0.560 7.007 1.00 0.00 H new ATOM 0 HD2 TYR A 24 37.994 2.809 9.529 1.00 0.00 H new ATOM 0 HE1 TYR A 24 40.101 -1.521 8.247 1.00 0.00 H new ATOM 0 HE2 TYR A 24 37.415 0.726 10.769 1.00 0.00 H new ATOM 0 HH TYR A 24 37.679 -1.496 10.919 1.00 0.00 H new ATOM 368 N LEU A 25 36.795 4.503 6.522 1.00 0.00 N ATOM 369 CA LEU A 25 35.406 4.716 6.913 1.00 0.00 C ATOM 370 C LEU A 25 34.915 6.064 6.385 1.00 0.00 C ATOM 371 O LEU A 25 34.145 6.123 5.425 1.00 0.00 O ATOM 372 CB LEU A 25 35.291 4.661 8.451 1.00 0.00 C ATOM 373 CG LEU A 25 33.868 4.258 8.910 1.00 0.00 C ATOM 374 CD1 LEU A 25 32.813 5.123 8.206 1.00 0.00 C ATOM 375 CD2 LEU A 25 33.595 2.759 8.635 1.00 0.00 C ATOM 0 H LEU A 25 37.266 5.331 6.158 1.00 0.00 H new ATOM 0 HA LEU A 25 34.783 3.932 6.484 1.00 0.00 H new ATOM 0 HB2 LEU A 25 36.015 3.947 8.844 1.00 0.00 H new ATOM 0 HB3 LEU A 25 35.545 5.635 8.869 1.00 0.00 H new ATOM 0 HG LEU A 25 33.804 4.425 9.985 1.00 0.00 H new ATOM 0 HD11 LEU A 25 31.818 4.827 8.540 1.00 0.00 H new ATOM 0 HD12 LEU A 25 32.981 6.172 8.450 1.00 0.00 H new ATOM 0 HD13 LEU A 25 32.890 4.985 7.128 1.00 0.00 H new ATOM 0 HD21 LEU A 25 32.588 2.505 8.968 1.00 0.00 H new ATOM 0 HD22 LEU A 25 33.684 2.563 7.566 1.00 0.00 H new ATOM 0 HD23 LEU A 25 34.320 2.152 9.177 1.00 0.00 H new TER 387 LEU A 25