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 11 HIS : no HD1:sc= -0.738 K(o=-0.86,f=-2.3) USER MOD Set 1.2: A 15 HIS : no HE2:sc= -0.123 K(o=-0.86,f=-1.5) USER MOD Single : A 1 GLY N :NH3+ -129:sc= 0.0469 (180deg=0) USER MOD Single : A 4 SER OG : rot -8:sc= 0.92 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 HIS : no HD1:sc= -2.53 K(o=-2.5,f=-1.1) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 HIS : no HE2:sc= -1.95 K(o=-1.9,f=-3.5!) USER MOD Single : A 22 ASN : amide:sc= -0.0142 X(o=-0.014,f=-0.44) USER MOD Single : A 23 HIS : no HD1:sc= -2.25 K(o=-2.3,f=-3.2!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 64.385 16.312 -11.510 1.00 0.00 N ATOM 2 CA GLY A 1 64.602 16.828 -10.170 1.00 0.00 C ATOM 3 C GLY A 1 65.243 15.796 -9.262 1.00 0.00 C ATOM 4 O GLY A 1 65.932 14.888 -9.728 1.00 0.00 O ATOM 0 H1 GLY A 1 64.780 16.976 -12.206 1.00 0.00 H new ATOM 0 H2 GLY A 1 64.855 15.389 -11.607 1.00 0.00 H new ATOM 0 H3 GLY A 1 63.365 16.200 -11.678 1.00 0.00 H new ATOM 0 HA2 GLY A 1 65.238 17.712 -10.220 1.00 0.00 H new ATOM 0 HA3 GLY A 1 63.650 17.144 -9.744 1.00 0.00 H new ATOM 10 N TRP A 2 65.016 15.938 -7.961 1.00 0.00 N ATOM 11 CA TRP A 2 65.581 15.008 -6.991 1.00 0.00 C ATOM 12 C TRP A 2 64.941 13.629 -7.136 1.00 0.00 C ATOM 13 O TRP A 2 65.616 12.652 -7.456 1.00 0.00 O ATOM 14 CB TRP A 2 65.357 15.531 -5.572 1.00 0.00 C ATOM 15 CG TRP A 2 66.088 14.663 -4.598 1.00 0.00 C ATOM 16 CD1 TRP A 2 67.434 14.621 -4.454 1.00 0.00 C ATOM 17 CD2 TRP A 2 65.542 13.716 -3.637 1.00 0.00 C ATOM 18 NE1 TRP A 2 67.752 13.708 -3.462 1.00 0.00 N ATOM 19 CE2 TRP A 2 66.624 13.121 -2.926 1.00 0.00 C ATOM 20 CE3 TRP A 2 64.222 13.313 -3.309 1.00 0.00 C ATOM 21 CZ2 TRP A 2 66.406 12.159 -1.923 1.00 0.00 C ATOM 22 CZ3 TRP A 2 63.998 12.345 -2.300 1.00 0.00 C ATOM 23 CH2 TRP A 2 65.089 11.770 -1.609 1.00 0.00 C ATOM 0 H TRP A 2 64.449 16.683 -7.556 1.00 0.00 H new ATOM 0 HA TRP A 2 66.651 14.921 -7.179 1.00 0.00 H new ATOM 0 HB2 TRP A 2 65.708 16.560 -5.493 1.00 0.00 H new ATOM 0 HB3 TRP A 2 64.292 15.539 -5.340 1.00 0.00 H new ATOM 0 HD1 TRP A 2 68.144 15.205 -5.021 1.00 0.00 H new ATOM 0 HE1 TRP A 2 68.704 13.495 -3.164 1.00 0.00 H new ATOM 0 HE3 TRP A 2 63.383 13.747 -3.832 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 67.242 11.722 -1.398 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 62.989 12.045 -2.057 1.00 0.00 H new ATOM 0 HH2 TRP A 2 64.913 11.032 -0.840 1.00 0.00 H new ATOM 34 N GLY A 3 63.635 13.560 -6.897 1.00 0.00 N ATOM 35 CA GLY A 3 62.918 12.301 -7.003 1.00 0.00 C ATOM 36 C GLY A 3 61.526 12.389 -6.411 1.00 0.00 C ATOM 37 O GLY A 3 60.716 11.474 -6.567 1.00 0.00 O ATOM 0 H GLY A 3 63.058 14.358 -6.630 1.00 0.00 H new ATOM 0 HA2 GLY A 3 62.848 12.011 -8.051 1.00 0.00 H new ATOM 0 HA3 GLY A 3 63.480 11.519 -6.492 1.00 0.00 H new ATOM 41 N SER A 4 61.245 13.495 -5.728 1.00 0.00 N ATOM 42 CA SER A 4 59.937 13.694 -5.110 1.00 0.00 C ATOM 43 C SER A 4 59.715 15.170 -4.796 1.00 0.00 C ATOM 44 O SER A 4 60.105 15.654 -3.734 1.00 0.00 O ATOM 45 CB SER A 4 59.837 12.877 -3.822 1.00 0.00 C ATOM 46 OG SER A 4 59.852 11.492 -4.143 1.00 0.00 O ATOM 0 H SER A 4 61.901 14.263 -5.589 1.00 0.00 H new ATOM 0 HA SER A 4 59.170 13.362 -5.810 1.00 0.00 H new ATOM 0 HB2 SER A 4 60.668 13.118 -3.159 1.00 0.00 H new ATOM 0 HB3 SER A 4 58.921 13.129 -3.288 1.00 0.00 H new ATOM 0 HG SER A 4 59.789 11.381 -5.115 1.00 0.00 H new ATOM 52 N ILE A 5 59.086 15.879 -5.728 1.00 0.00 N ATOM 53 CA ILE A 5 58.819 17.300 -5.541 1.00 0.00 C ATOM 54 C ILE A 5 57.950 17.516 -4.298 1.00 0.00 C ATOM 55 O ILE A 5 58.214 18.411 -3.494 1.00 0.00 O ATOM 56 CB ILE A 5 58.109 17.892 -6.787 1.00 0.00 C ATOM 57 CG1 ILE A 5 58.084 19.441 -6.711 1.00 0.00 C ATOM 58 CG2 ILE A 5 56.674 17.348 -6.870 1.00 0.00 C ATOM 59 CD1 ILE A 5 59.397 20.035 -7.248 1.00 0.00 C ATOM 0 H ILE A 5 58.754 15.496 -6.613 1.00 0.00 H new ATOM 0 HA ILE A 5 59.772 17.812 -5.405 1.00 0.00 H new ATOM 0 HB ILE A 5 58.660 17.597 -7.680 1.00 0.00 H new ATOM 0 HG12 ILE A 5 57.243 19.824 -7.289 1.00 0.00 H new ATOM 0 HG13 ILE A 5 57.932 19.757 -5.679 1.00 0.00 H new ATOM 0 HG21 ILE A 5 56.177 17.765 -7.746 1.00 0.00 H new ATOM 0 HG22 ILE A 5 56.701 16.261 -6.951 1.00 0.00 H new ATOM 0 HG23 ILE A 5 56.125 17.631 -5.972 1.00 0.00 H new ATOM 0 HD11 ILE A 5 59.357 21.122 -7.185 1.00 0.00 H new ATOM 0 HD12 ILE A 5 60.233 19.668 -6.653 1.00 0.00 H new ATOM 0 HD13 ILE A 5 59.533 19.737 -8.287 1.00 0.00 H new ATOM 71 N PHE A 6 56.924 16.683 -4.147 1.00 0.00 N ATOM 72 CA PHE A 6 56.026 16.775 -2.997 1.00 0.00 C ATOM 73 C PHE A 6 55.254 15.468 -2.824 1.00 0.00 C ATOM 74 O PHE A 6 54.160 15.452 -2.258 1.00 0.00 O ATOM 75 CB PHE A 6 55.032 17.934 -3.182 1.00 0.00 C ATOM 76 CG PHE A 6 55.746 19.263 -3.019 1.00 0.00 C ATOM 77 CD1 PHE A 6 56.288 19.622 -1.763 1.00 0.00 C ATOM 78 CD2 PHE A 6 55.869 20.149 -4.115 1.00 0.00 C ATOM 79 CE1 PHE A 6 56.951 20.859 -1.606 1.00 0.00 C ATOM 80 CE2 PHE A 6 56.531 21.385 -3.955 1.00 0.00 C ATOM 81 CZ PHE A 6 57.073 21.740 -2.701 1.00 0.00 C ATOM 0 H PHE A 6 56.693 15.938 -4.804 1.00 0.00 H new ATOM 0 HA PHE A 6 56.628 16.960 -2.107 1.00 0.00 H new ATOM 0 HB2 PHE A 6 54.574 17.877 -4.170 1.00 0.00 H new ATOM 0 HB3 PHE A 6 54.227 17.853 -2.452 1.00 0.00 H new ATOM 0 HD1 PHE A 6 56.195 18.949 -0.923 1.00 0.00 H new ATOM 0 HD2 PHE A 6 55.456 19.879 -5.076 1.00 0.00 H new ATOM 0 HE1 PHE A 6 57.365 21.131 -0.646 1.00 0.00 H new ATOM 0 HE2 PHE A 6 56.623 22.060 -4.793 1.00 0.00 H new ATOM 0 HZ PHE A 6 57.581 22.685 -2.580 1.00 0.00 H new ATOM 91 N LYS A 7 55.830 14.376 -3.316 1.00 0.00 N ATOM 92 CA LYS A 7 55.185 13.071 -3.211 1.00 0.00 C ATOM 93 C LYS A 7 55.251 12.549 -1.778 1.00 0.00 C ATOM 94 O LYS A 7 54.271 12.018 -1.257 1.00 0.00 O ATOM 95 CB LYS A 7 55.863 12.073 -4.157 1.00 0.00 C ATOM 96 CG LYS A 7 56.117 12.734 -5.517 1.00 0.00 C ATOM 97 CD LYS A 7 54.800 13.277 -6.092 1.00 0.00 C ATOM 98 CE LYS A 7 54.969 13.570 -7.587 1.00 0.00 C ATOM 99 NZ LYS A 7 53.711 14.163 -8.121 1.00 0.00 N ATOM 0 H LYS A 7 56.734 14.367 -3.788 1.00 0.00 H new ATOM 0 HA LYS A 7 54.138 13.182 -3.493 1.00 0.00 H new ATOM 0 HB2 LYS A 7 56.805 11.733 -3.727 1.00 0.00 H new ATOM 0 HB3 LYS A 7 55.233 11.192 -4.283 1.00 0.00 H new ATOM 0 HG2 LYS A 7 56.837 13.545 -5.408 1.00 0.00 H new ATOM 0 HG3 LYS A 7 56.553 12.011 -6.206 1.00 0.00 H new ATOM 0 HD2 LYS A 7 54.000 12.551 -5.942 1.00 0.00 H new ATOM 0 HD3 LYS A 7 54.509 14.185 -5.564 1.00 0.00 H new ATOM 0 HE2 LYS A 7 55.802 14.256 -7.742 1.00 0.00 H new ATOM 0 HE3 LYS A 7 55.208 12.652 -8.124 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 53.824 14.362 -9.135 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 52.927 13.494 -7.985 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 53.502 15.048 -7.616 1.00 0.00 H new ATOM 113 N HIS A 8 56.412 12.704 -1.146 1.00 0.00 N ATOM 114 CA HIS A 8 56.594 12.244 0.229 1.00 0.00 C ATOM 115 C HIS A 8 55.969 13.230 1.212 1.00 0.00 C ATOM 116 O HIS A 8 56.621 13.681 2.153 1.00 0.00 O ATOM 117 CB HIS A 8 58.084 12.091 0.536 1.00 0.00 C ATOM 118 CG HIS A 8 58.764 13.426 0.409 1.00 0.00 C ATOM 119 ND1 HIS A 8 60.104 13.606 0.715 1.00 0.00 N ATOM 120 CD2 HIS A 8 58.302 14.656 0.009 1.00 0.00 C ATOM 121 CE1 HIS A 8 60.400 14.900 0.498 1.00 0.00 C ATOM 122 NE2 HIS A 8 59.338 15.585 0.067 1.00 0.00 N ATOM 0 H HIS A 8 57.235 13.141 -1.560 1.00 0.00 H new ATOM 0 HA HIS A 8 56.100 11.278 0.337 1.00 0.00 H new ATOM 0 HB2 HIS A 8 58.220 11.697 1.543 1.00 0.00 H new ATOM 0 HB3 HIS A 8 58.536 11.375 -0.150 1.00 0.00 H new ATOM 0 HD2 HIS A 8 57.290 14.870 -0.303 1.00 0.00 H new ATOM 0 HE1 HIS A 8 61.377 15.332 0.653 1.00 0.00 H new ATOM 0 HE2 HIS A 8 59.295 16.576 -0.169 1.00 0.00 H new ATOM 130 N GLY A 9 54.702 13.560 0.985 1.00 0.00 N ATOM 131 CA GLY A 9 54.000 14.489 1.850 1.00 0.00 C ATOM 132 C GLY A 9 52.584 14.747 1.371 1.00 0.00 C ATOM 133 O GLY A 9 51.802 15.421 2.042 1.00 0.00 O ATOM 0 H GLY A 9 54.146 13.197 0.211 1.00 0.00 H new ATOM 0 HA2 GLY A 9 53.973 14.091 2.865 1.00 0.00 H new ATOM 0 HA3 GLY A 9 54.547 15.431 1.891 1.00 0.00 H new ATOM 137 N ARG A 10 52.253 14.203 0.199 1.00 0.00 N ATOM 138 CA ARG A 10 50.919 14.372 -0.383 1.00 0.00 C ATOM 139 C ARG A 10 50.514 13.113 -1.139 1.00 0.00 C ATOM 140 O ARG A 10 49.519 13.107 -1.864 1.00 0.00 O ATOM 141 CB ARG A 10 50.907 15.567 -1.339 1.00 0.00 C ATOM 142 CG ARG A 10 51.465 16.802 -0.628 1.00 0.00 C ATOM 143 CD ARG A 10 51.268 18.034 -1.514 1.00 0.00 C ATOM 144 NE ARG A 10 49.812 18.304 -1.675 1.00 0.00 N ATOM 145 CZ ARG A 10 49.409 19.235 -2.497 1.00 0.00 C ATOM 146 NH1 ARG A 10 48.165 19.628 -2.480 1.00 0.00 N ATOM 147 NH2 ARG A 10 50.252 19.772 -3.336 1.00 0.00 N ATOM 0 H ARG A 10 52.890 13.642 -0.366 1.00 0.00 H new ATOM 0 HA ARG A 10 50.209 14.552 0.424 1.00 0.00 H new ATOM 0 HB2 ARG A 10 51.504 15.344 -2.223 1.00 0.00 H new ATOM 0 HB3 ARG A 10 49.891 15.761 -1.681 1.00 0.00 H new ATOM 0 HG2 ARG A 10 50.960 16.944 0.328 1.00 0.00 H new ATOM 0 HG3 ARG A 10 52.524 16.662 -0.411 1.00 0.00 H new ATOM 0 HD2 ARG A 10 51.762 18.898 -1.069 1.00 0.00 H new ATOM 0 HD3 ARG A 10 51.728 17.871 -2.489 1.00 0.00 H new ATOM 0 HE ARG A 10 49.130 17.762 -1.144 1.00 0.00 H new ATOM 0 HH11 ARG A 10 47.506 19.208 -1.824 1.00 0.00 H new ATOM 0 HH12 ARG A 10 47.851 20.355 -3.123 1.00 0.00 H new ATOM 0 HH21 ARG A 10 51.224 19.464 -3.349 1.00 0.00 H new ATOM 0 HH22 ARG A 10 49.938 20.499 -3.979 1.00 0.00 H new ATOM 161 N HIS A 11 51.285 12.047 -0.956 1.00 0.00 N ATOM 162 CA HIS A 11 50.994 10.780 -1.617 1.00 0.00 C ATOM 163 C HIS A 11 51.594 9.637 -0.855 1.00 0.00 C ATOM 164 O HIS A 11 52.652 9.769 -0.244 1.00 0.00 O ATOM 165 CB HIS A 11 51.500 10.788 -3.061 1.00 0.00 C ATOM 166 CG HIS A 11 51.144 9.487 -3.726 1.00 0.00 C ATOM 167 ND1 HIS A 11 51.929 8.353 -3.601 1.00 0.00 N ATOM 168 CD2 HIS A 11 50.089 9.125 -4.527 1.00 0.00 C ATOM 169 CE1 HIS A 11 51.342 7.372 -4.309 1.00 0.00 C ATOM 170 NE2 HIS A 11 50.216 7.788 -4.894 1.00 0.00 N ATOM 0 H HIS A 11 52.112 12.034 -0.359 1.00 0.00 H new ATOM 0 HA HIS A 11 49.912 10.650 -1.638 1.00 0.00 H new ATOM 0 HB2 HIS A 11 51.058 11.621 -3.608 1.00 0.00 H new ATOM 0 HB3 HIS A 11 52.580 10.933 -3.078 1.00 0.00 H new ATOM 0 HD2 HIS A 11 49.283 9.778 -4.827 1.00 0.00 H new ATOM 0 HE1 HIS A 11 51.734 6.369 -4.394 1.00 0.00 H new ATOM 0 HE2 HIS A 11 49.585 7.244 -5.483 1.00 0.00 H new ATOM 178 N ALA A 12 50.848 8.531 -0.892 1.00 0.00 N ATOM 179 CA ALA A 12 51.174 7.286 -0.201 1.00 0.00 C ATOM 180 C ALA A 12 51.000 7.465 1.277 1.00 0.00 C ATOM 181 O ALA A 12 50.450 6.612 1.967 1.00 0.00 O ATOM 182 CB ALA A 12 52.528 6.972 -0.389 1.00 0.00 C ATOM 0 H ALA A 12 49.976 8.477 -1.419 1.00 0.00 H new ATOM 0 HA ALA A 12 50.522 6.507 -0.596 1.00 0.00 H new ATOM 0 HB1 ALA A 12 52.761 6.042 0.130 1.00 0.00 H new ATOM 0 HB2 ALA A 12 52.730 6.854 -1.454 1.00 0.00 H new ATOM 0 HB3 ALA A 12 53.147 7.776 0.010 1.00 0.00 H new ATOM 188 N ALA A 13 51.245 8.719 1.710 1.00 0.00 N ATOM 189 CA ALA A 13 50.791 9.048 3.004 1.00 0.00 C ATOM 190 C ALA A 13 49.308 8.841 2.690 1.00 0.00 C ATOM 191 O ALA A 13 48.402 8.984 3.512 1.00 0.00 O ATOM 192 CB ALA A 13 51.108 10.490 3.376 1.00 0.00 C ATOM 0 H ALA A 13 51.727 9.454 1.193 1.00 0.00 H new ATOM 0 HA ALA A 13 51.211 8.495 3.844 1.00 0.00 H new ATOM 0 HB1 ALA A 13 50.739 10.696 4.381 1.00 0.00 H new ATOM 0 HB2 ALA A 13 52.187 10.645 3.347 1.00 0.00 H new ATOM 0 HB3 ALA A 13 50.626 11.163 2.667 1.00 0.00 H new ATOM 198 N LYS A 14 49.168 8.407 1.372 1.00 0.00 N ATOM 199 CA LYS A 14 47.891 8.053 0.757 1.00 0.00 C ATOM 200 C LYS A 14 47.846 6.579 0.367 1.00 0.00 C ATOM 201 O LYS A 14 48.719 5.816 0.719 1.00 0.00 O ATOM 202 CB LYS A 14 47.814 8.837 -0.537 1.00 0.00 C ATOM 203 CG LYS A 14 46.371 8.879 -1.131 1.00 0.00 C ATOM 204 CD LYS A 14 46.034 10.278 -1.685 1.00 0.00 C ATOM 205 CE LYS A 14 46.822 10.529 -2.971 1.00 0.00 C ATOM 206 NZ LYS A 14 46.560 11.915 -3.451 1.00 0.00 N ATOM 0 H LYS A 14 49.961 8.306 0.739 1.00 0.00 H new ATOM 0 HA LYS A 14 47.083 8.263 1.458 1.00 0.00 H new ATOM 0 HB2 LYS A 14 48.160 9.856 -0.361 1.00 0.00 H new ATOM 0 HB3 LYS A 14 48.490 8.392 -1.267 1.00 0.00 H new ATOM 0 HG2 LYS A 14 46.281 8.139 -1.926 1.00 0.00 H new ATOM 0 HG3 LYS A 14 45.650 8.607 -0.360 1.00 0.00 H new ATOM 0 HD2 LYS A 14 44.965 10.353 -1.882 1.00 0.00 H new ATOM 0 HD3 LYS A 14 46.276 11.040 -0.945 1.00 0.00 H new ATOM 0 HE2 LYS A 14 47.888 10.391 -2.790 1.00 0.00 H new ATOM 0 HE3 LYS A 14 46.532 9.807 -3.735 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 47.096 12.087 -4.326 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 45.544 12.031 -3.639 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 46.857 12.596 -2.724 1.00 0.00 H new ATOM 220 N HIS A 15 46.815 6.220 -0.415 1.00 0.00 N ATOM 221 CA HIS A 15 46.628 4.855 -0.923 1.00 0.00 C ATOM 222 C HIS A 15 47.101 3.812 0.073 1.00 0.00 C ATOM 223 O HIS A 15 47.347 2.666 -0.296 1.00 0.00 O ATOM 224 CB HIS A 15 47.400 4.682 -2.236 1.00 0.00 C ATOM 225 CG HIS A 15 46.770 5.519 -3.316 1.00 0.00 C ATOM 226 ND1 HIS A 15 47.367 6.673 -3.798 1.00 0.00 N ATOM 227 CD2 HIS A 15 45.602 5.374 -4.023 1.00 0.00 C ATOM 228 CE1 HIS A 15 46.566 7.174 -4.756 1.00 0.00 C ATOM 229 NE2 HIS A 15 45.476 6.421 -4.933 1.00 0.00 N ATOM 0 H HIS A 15 46.088 6.870 -0.712 1.00 0.00 H new ATOM 0 HA HIS A 15 45.561 4.708 -1.088 1.00 0.00 H new ATOM 0 HB2 HIS A 15 48.441 4.975 -2.097 1.00 0.00 H new ATOM 0 HB3 HIS A 15 47.401 3.633 -2.531 1.00 0.00 H new ATOM 0 HD1 HIS A 15 48.252 7.070 -3.484 1.00 0.00 H new ATOM 0 HD2 HIS A 15 44.891 4.572 -3.894 1.00 0.00 H new ATOM 0 HE1 HIS A 15 46.778 8.074 -5.314 1.00 0.00 H new ATOM 237 N ILE A 16 47.223 4.221 1.325 1.00 0.00 N ATOM 238 CA ILE A 16 47.668 3.348 2.376 1.00 0.00 C ATOM 239 C ILE A 16 47.832 4.127 3.626 1.00 0.00 C ATOM 240 O ILE A 16 47.318 3.778 4.689 1.00 0.00 O ATOM 241 CB ILE A 16 48.971 2.564 2.008 1.00 0.00 C ATOM 242 CG1 ILE A 16 49.611 1.941 3.286 1.00 0.00 C ATOM 243 CG2 ILE A 16 50.008 3.499 1.319 1.00 0.00 C ATOM 244 CD1 ILE A 16 50.374 0.654 2.935 1.00 0.00 C ATOM 0 H ILE A 16 47.014 5.171 1.632 1.00 0.00 H new ATOM 0 HA ILE A 16 46.903 2.585 2.525 1.00 0.00 H new ATOM 0 HB ILE A 16 48.695 1.769 1.315 1.00 0.00 H new ATOM 0 HG12 ILE A 16 50.290 2.659 3.746 1.00 0.00 H new ATOM 0 HG13 ILE A 16 48.834 1.722 4.019 1.00 0.00 H new ATOM 0 HG21 ILE A 16 50.904 2.930 1.073 1.00 0.00 H new ATOM 0 HG22 ILE A 16 49.577 3.910 0.406 1.00 0.00 H new ATOM 0 HG23 ILE A 16 50.269 4.313 1.995 1.00 0.00 H new ATOM 0 HD11 ILE A 16 50.814 0.234 3.839 1.00 0.00 H new ATOM 0 HD12 ILE A 16 49.686 -0.069 2.496 1.00 0.00 H new ATOM 0 HD13 ILE A 16 51.164 0.883 2.220 1.00 0.00 H new ATOM 256 N GLY A 17 48.454 5.224 3.454 1.00 0.00 N ATOM 257 CA GLY A 17 48.599 6.148 4.533 1.00 0.00 C ATOM 258 C GLY A 17 47.244 6.780 4.707 1.00 0.00 C ATOM 259 O GLY A 17 46.953 7.411 5.724 1.00 0.00 O ATOM 0 H GLY A 17 48.879 5.518 2.574 1.00 0.00 H new ATOM 0 HA2 GLY A 17 48.915 5.640 5.444 1.00 0.00 H new ATOM 0 HA3 GLY A 17 49.356 6.899 4.307 1.00 0.00 H new ATOM 263 N HIS A 18 46.385 6.561 3.684 1.00 0.00 N ATOM 264 CA HIS A 18 45.015 7.075 3.718 1.00 0.00 C ATOM 265 C HIS A 18 44.085 6.020 4.326 1.00 0.00 C ATOM 266 O HIS A 18 43.224 6.353 5.140 1.00 0.00 O ATOM 267 CB HIS A 18 44.534 7.443 2.285 1.00 0.00 C ATOM 268 CG HIS A 18 44.627 8.934 2.055 1.00 0.00 C ATOM 269 ND1 HIS A 18 45.567 9.724 2.700 1.00 0.00 N ATOM 270 CD2 HIS A 18 43.903 9.787 1.258 1.00 0.00 C ATOM 271 CE1 HIS A 18 45.384 10.991 2.283 1.00 0.00 C ATOM 272 NE2 HIS A 18 44.383 11.085 1.404 1.00 0.00 N ATOM 0 H HIS A 18 46.621 6.038 2.841 1.00 0.00 H new ATOM 0 HA HIS A 18 44.993 7.975 4.332 1.00 0.00 H new ATOM 0 HB2 HIS A 18 45.140 6.918 1.547 1.00 0.00 H new ATOM 0 HB3 HIS A 18 43.505 7.112 2.146 1.00 0.00 H new ATOM 0 HD1 HIS A 18 46.268 9.404 3.368 1.00 0.00 H new ATOM 0 HD2 HIS A 18 43.085 9.495 0.616 1.00 0.00 H new ATOM 0 HE1 HIS A 18 45.975 11.830 2.619 1.00 0.00 H new ATOM 280 N ALA A 19 44.246 4.752 3.924 1.00 0.00 N ATOM 281 CA ALA A 19 43.370 3.703 4.459 1.00 0.00 C ATOM 282 C ALA A 19 43.829 2.308 4.057 1.00 0.00 C ATOM 283 O ALA A 19 43.006 1.473 3.684 1.00 0.00 O ATOM 284 CB ALA A 19 41.958 3.913 3.936 1.00 0.00 C ATOM 0 H ALA A 19 44.948 4.436 3.255 1.00 0.00 H new ATOM 0 HA ALA A 19 43.404 3.774 5.546 1.00 0.00 H new ATOM 0 HB1 ALA A 19 41.304 3.136 4.331 1.00 0.00 H new ATOM 0 HB2 ALA A 19 41.594 4.890 4.254 1.00 0.00 H new ATOM 0 HB3 ALA A 19 41.962 3.864 2.847 1.00 0.00 H new ATOM 290 N ALA A 20 45.125 2.052 4.115 1.00 0.00 N ATOM 291 CA ALA A 20 45.642 0.742 3.734 1.00 0.00 C ATOM 292 C ALA A 20 45.432 0.492 2.237 1.00 0.00 C ATOM 293 O ALA A 20 46.050 -0.403 1.663 1.00 0.00 O ATOM 294 CB ALA A 20 44.963 -0.352 4.560 1.00 0.00 C ATOM 0 H ALA A 20 45.833 2.721 4.417 1.00 0.00 H new ATOM 0 HA ALA A 20 46.713 0.720 3.935 1.00 0.00 H new ATOM 0 HB1 ALA A 20 45.356 -1.326 4.268 1.00 0.00 H new ATOM 0 HB2 ALA A 20 45.160 -0.184 5.619 1.00 0.00 H new ATOM 0 HB3 ALA A 20 43.888 -0.327 4.383 1.00 0.00 H new ATOM 300 N VAL A 21 44.557 1.289 1.604 1.00 0.00 N ATOM 301 CA VAL A 21 44.284 1.135 0.172 1.00 0.00 C ATOM 302 C VAL A 21 43.933 2.484 -0.452 1.00 0.00 C ATOM 303 O VAL A 21 44.284 2.743 -1.601 1.00 0.00 O ATOM 304 CB VAL A 21 43.105 0.172 -0.067 1.00 0.00 C ATOM 305 CG1 VAL A 21 42.986 -0.127 -1.562 1.00 0.00 C ATOM 306 CG2 VAL A 21 43.343 -1.136 0.694 1.00 0.00 C ATOM 0 H VAL A 21 44.033 2.038 2.057 1.00 0.00 H new ATOM 0 HA VAL A 21 45.185 0.730 -0.288 1.00 0.00 H new ATOM 0 HB VAL A 21 42.185 0.635 0.289 1.00 0.00 H new ATOM 0 HG11 VAL A 21 42.152 -0.808 -1.732 1.00 0.00 H new ATOM 0 HG12 VAL A 21 42.813 0.801 -2.106 1.00 0.00 H new ATOM 0 HG13 VAL A 21 43.908 -0.588 -1.915 1.00 0.00 H new ATOM 0 HG21 VAL A 21 42.507 -1.814 0.522 1.00 0.00 H new ATOM 0 HG22 VAL A 21 44.264 -1.599 0.342 1.00 0.00 H new ATOM 0 HG23 VAL A 21 43.427 -0.926 1.760 1.00 0.00 H new ATOM 316 N ASN A 22 43.240 3.328 0.323 1.00 0.00 N ATOM 317 CA ASN A 22 42.820 4.667 -0.123 1.00 0.00 C ATOM 318 C ASN A 22 41.602 5.112 0.694 1.00 0.00 C ATOM 319 O ASN A 22 41.526 6.259 1.136 1.00 0.00 O ATOM 320 CB ASN A 22 42.486 4.679 -1.638 1.00 0.00 C ATOM 321 CG ASN A 22 41.576 5.866 -1.995 1.00 0.00 C ATOM 322 OD1 ASN A 22 41.825 6.982 -1.585 1.00 0.00 O ATOM 323 ND2 ASN A 22 40.528 5.665 -2.746 1.00 0.00 N ATOM 0 H ASN A 22 42.954 3.104 1.276 1.00 0.00 H new ATOM 0 HA ASN A 22 43.644 5.362 0.037 1.00 0.00 H new ATOM 0 HB2 ASN A 22 43.408 4.737 -2.216 1.00 0.00 H new ATOM 0 HB3 ASN A 22 41.995 3.745 -1.913 1.00 0.00 H new ATOM 0 HD21 ASN A 22 39.918 6.445 -2.989 1.00 0.00 H new ATOM 0 HD22 ASN A 22 40.319 4.728 -3.090 1.00 0.00 H new ATOM 330 N HIS A 23 40.652 4.201 0.884 1.00 0.00 N ATOM 331 CA HIS A 23 39.443 4.516 1.642 1.00 0.00 C ATOM 332 C HIS A 23 38.737 3.238 2.087 1.00 0.00 C ATOM 333 O HIS A 23 37.515 3.212 2.233 1.00 0.00 O ATOM 334 CB HIS A 23 38.492 5.352 0.784 1.00 0.00 C ATOM 335 CG HIS A 23 37.336 5.818 1.625 1.00 0.00 C ATOM 336 ND1 HIS A 23 36.043 5.363 1.420 1.00 0.00 N ATOM 337 CD2 HIS A 23 37.261 6.699 2.675 1.00 0.00 C ATOM 338 CE1 HIS A 23 35.252 5.966 2.326 1.00 0.00 C ATOM 339 NE2 HIS A 23 35.944 6.792 3.116 1.00 0.00 N ATOM 0 H HIS A 23 40.694 3.246 0.527 1.00 0.00 H new ATOM 0 HA HIS A 23 39.731 5.084 2.526 1.00 0.00 H new ATOM 0 HB2 HIS A 23 39.020 6.209 0.366 1.00 0.00 H new ATOM 0 HB3 HIS A 23 38.129 4.761 -0.057 1.00 0.00 H new ATOM 0 HD2 HIS A 23 38.097 7.238 3.095 1.00 0.00 H new ATOM 0 HE1 HIS A 23 34.187 5.802 2.405 1.00 0.00 H new ATOM 0 HE2 HIS A 23 35.585 7.367 3.878 1.00 0.00 H new ATOM 347 N TYR A 24 39.514 2.181 2.304 1.00 0.00 N ATOM 348 CA TYR A 24 38.951 0.903 2.734 1.00 0.00 C ATOM 349 C TYR A 24 38.599 0.947 4.218 1.00 0.00 C ATOM 350 O TYR A 24 37.996 0.014 4.749 1.00 0.00 O ATOM 351 CB TYR A 24 39.955 -0.222 2.480 1.00 0.00 C ATOM 352 CG TYR A 24 39.307 -1.551 2.789 1.00 0.00 C ATOM 353 CD1 TYR A 24 38.547 -2.211 1.800 1.00 0.00 C ATOM 354 CD2 TYR A 24 39.461 -2.134 4.067 1.00 0.00 C ATOM 355 CE1 TYR A 24 37.939 -3.453 2.087 1.00 0.00 C ATOM 356 CE2 TYR A 24 38.853 -3.376 4.355 1.00 0.00 C ATOM 357 CZ TYR A 24 38.092 -4.036 3.364 1.00 0.00 C ATOM 358 OH TYR A 24 37.403 -5.189 3.681 1.00 0.00 O ATOM 0 H TYR A 24 40.528 2.182 2.191 1.00 0.00 H new ATOM 0 HA TYR A 24 38.043 0.715 2.161 1.00 0.00 H new ATOM 0 HB2 TYR A 24 40.288 -0.200 1.442 1.00 0.00 H new ATOM 0 HB3 TYR A 24 40.839 -0.083 3.102 1.00 0.00 H new ATOM 0 HD1 TYR A 24 38.430 -1.766 0.823 1.00 0.00 H new ATOM 0 HD2 TYR A 24 40.044 -1.630 4.824 1.00 0.00 H new ATOM 0 HE1 TYR A 24 37.357 -3.957 1.330 1.00 0.00 H new ATOM 0 HE2 TYR A 24 38.970 -3.821 5.332 1.00 0.00 H new ATOM 0 HH TYR A 24 37.621 -5.459 4.597 1.00 0.00 H new ATOM 368 N LEU A 25 38.981 2.033 4.882 1.00 0.00 N ATOM 369 CA LEU A 25 38.702 2.185 6.305 1.00 0.00 C ATOM 370 C LEU A 25 39.271 1.005 7.090 1.00 0.00 C ATOM 371 O LEU A 25 38.525 0.223 7.680 1.00 0.00 O ATOM 372 CB LEU A 25 37.189 2.283 6.536 1.00 0.00 C ATOM 373 CG LEU A 25 36.558 3.201 5.483 1.00 0.00 C ATOM 374 CD1 LEU A 25 35.066 3.362 5.785 1.00 0.00 C ATOM 375 CD2 LEU A 25 37.241 4.578 5.513 1.00 0.00 C ATOM 0 H LEU A 25 39.481 2.816 4.461 1.00 0.00 H new ATOM 0 HA LEU A 25 39.178 3.101 6.656 1.00 0.00 H new ATOM 0 HB2 LEU A 25 36.739 1.291 6.483 1.00 0.00 H new ATOM 0 HB3 LEU A 25 36.989 2.670 7.535 1.00 0.00 H new ATOM 0 HG LEU A 25 36.688 2.761 4.494 1.00 0.00 H new ATOM 0 HD11 LEU A 25 34.612 4.014 5.039 1.00 0.00 H new ATOM 0 HD12 LEU A 25 34.582 2.386 5.757 1.00 0.00 H new ATOM 0 HD13 LEU A 25 34.940 3.801 6.775 1.00 0.00 H new ATOM 0 HD21 LEU A 25 36.788 5.225 4.762 1.00 0.00 H new ATOM 0 HD22 LEU A 25 37.117 5.024 6.500 1.00 0.00 H new ATOM 0 HD23 LEU A 25 38.303 4.462 5.298 1.00 0.00 H new TER 387 LEU A 25