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 Set 1.1: A 14 LYS NZ :NH3+ -118:sc= 1.27 (180deg=-0.236) USER MOD Set 1.2: A 18 HIS :FLIP no HD1:sc= -2.39! F(o=-4.4,f=-0.87!) USER MOD Set 1.3: A 22 ASN :FLIP amide:sc= 0.249 F(o=-5.1,f=-0.87) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.0841 (180deg=-0.0841) USER MOD Single : A 4 SER OG : rot 107:sc= -0.346 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 HIS :FLIP no HD1:sc= -0.817 F(o=-1.6,f=-0.82) USER MOD Single : A 11 HIS : no HD1:sc= -0.489 K(o=-0.49,f=-1.6) USER MOD Single : A 15 HIS : no HD1:sc= -0.843 X(o=-0.84,f=-0.84) USER MOD Single : A 23 HIS : no HD1:sc= -0.346 X(o=-0.35,f=-0.23) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 69.244 19.197 -5.195 1.00 0.00 N ATOM 2 CA GLY A 1 68.464 18.333 -4.328 1.00 0.00 C ATOM 3 C GLY A 1 67.016 18.246 -4.770 1.00 0.00 C ATOM 4 O GLY A 1 66.207 17.559 -4.146 1.00 0.00 O ATOM 0 H1 GLY A 1 70.228 19.230 -4.859 1.00 0.00 H new ATOM 0 H2 GLY A 1 69.222 18.825 -6.166 1.00 0.00 H new ATOM 0 H3 GLY A 1 68.842 20.156 -5.182 1.00 0.00 H new ATOM 0 HA2 GLY A 1 68.902 17.335 -4.321 1.00 0.00 H new ATOM 0 HA3 GLY A 1 68.509 18.708 -3.306 1.00 0.00 H new ATOM 10 N TRP A 2 66.689 18.946 -5.851 1.00 0.00 N ATOM 11 CA TRP A 2 65.325 18.939 -6.370 1.00 0.00 C ATOM 12 C TRP A 2 64.330 19.267 -5.260 1.00 0.00 C ATOM 13 O TRP A 2 64.671 19.937 -4.285 1.00 0.00 O ATOM 14 CB TRP A 2 64.999 17.568 -6.965 1.00 0.00 C ATOM 15 CG TRP A 2 66.067 17.178 -7.934 1.00 0.00 C ATOM 16 CD1 TRP A 2 66.998 16.218 -7.721 1.00 0.00 C ATOM 17 CD2 TRP A 2 66.331 17.717 -9.262 1.00 0.00 C ATOM 18 NE1 TRP A 2 67.819 16.130 -8.833 1.00 0.00 N ATOM 19 CE2 TRP A 2 67.452 17.031 -9.812 1.00 0.00 C ATOM 20 CE3 TRP A 2 65.712 18.727 -10.042 1.00 0.00 C ATOM 21 CZ2 TRP A 2 67.944 17.335 -11.093 1.00 0.00 C ATOM 22 CZ3 TRP A 2 66.205 19.037 -11.333 1.00 0.00 C ATOM 23 CH2 TRP A 2 67.319 18.342 -11.855 1.00 0.00 C ATOM 0 H TRP A 2 67.343 19.521 -6.382 1.00 0.00 H new ATOM 0 HA TRP A 2 65.247 19.698 -7.148 1.00 0.00 H new ATOM 0 HB2 TRP A 2 64.924 16.824 -6.172 1.00 0.00 H new ATOM 0 HB3 TRP A 2 64.032 17.598 -7.466 1.00 0.00 H new ATOM 0 HD1 TRP A 2 67.086 15.618 -6.828 1.00 0.00 H new ATOM 0 HE1 TRP A 2 68.600 15.479 -8.918 1.00 0.00 H new ATOM 0 HE3 TRP A 2 64.860 19.262 -9.649 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 68.795 16.801 -11.490 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 65.728 19.807 -11.921 1.00 0.00 H new ATOM 0 HH2 TRP A 2 67.692 18.583 -12.839 1.00 0.00 H new ATOM 34 N GLY A 3 63.100 18.790 -5.415 1.00 0.00 N ATOM 35 CA GLY A 3 62.067 19.036 -4.426 1.00 0.00 C ATOM 36 C GLY A 3 60.767 18.349 -4.789 1.00 0.00 C ATOM 37 O GLY A 3 59.780 18.439 -4.058 1.00 0.00 O ATOM 0 H GLY A 3 62.798 18.233 -6.215 1.00 0.00 H new ATOM 0 HA2 GLY A 3 62.405 18.683 -3.452 1.00 0.00 H new ATOM 0 HA3 GLY A 3 61.898 20.109 -4.336 1.00 0.00 H new ATOM 41 N SER A 4 60.767 17.659 -5.926 1.00 0.00 N ATOM 42 CA SER A 4 59.574 16.954 -6.382 1.00 0.00 C ATOM 43 C SER A 4 58.392 17.912 -6.485 1.00 0.00 C ATOM 44 O SER A 4 58.432 19.023 -5.955 1.00 0.00 O ATOM 45 CB SER A 4 59.235 15.821 -5.415 1.00 0.00 C ATOM 46 OG SER A 4 58.257 14.975 -6.006 1.00 0.00 O ATOM 0 H SER A 4 61.574 17.573 -6.544 1.00 0.00 H new ATOM 0 HA SER A 4 59.776 16.538 -7.369 1.00 0.00 H new ATOM 0 HB2 SER A 4 60.132 15.249 -5.178 1.00 0.00 H new ATOM 0 HB3 SER A 4 58.860 16.229 -4.476 1.00 0.00 H new ATOM 0 HG SER A 4 58.675 14.131 -6.277 1.00 0.00 H new ATOM 52 N ILE A 5 57.340 17.475 -7.171 1.00 0.00 N ATOM 53 CA ILE A 5 56.150 18.302 -7.340 1.00 0.00 C ATOM 54 C ILE A 5 55.326 18.316 -6.053 1.00 0.00 C ATOM 55 O ILE A 5 54.823 19.360 -5.637 1.00 0.00 O ATOM 56 CB ILE A 5 55.269 17.770 -8.493 1.00 0.00 C ATOM 57 CG1 ILE A 5 56.163 17.425 -9.692 1.00 0.00 C ATOM 58 CG2 ILE A 5 54.244 18.838 -8.900 1.00 0.00 C ATOM 59 CD1 ILE A 5 55.302 16.946 -10.867 1.00 0.00 C ATOM 0 H ILE A 5 57.287 16.559 -7.616 1.00 0.00 H new ATOM 0 HA ILE A 5 56.479 19.314 -7.578 1.00 0.00 H new ATOM 0 HB ILE A 5 54.738 16.877 -8.164 1.00 0.00 H new ATOM 0 HG12 ILE A 5 56.742 18.300 -9.988 1.00 0.00 H new ATOM 0 HG13 ILE A 5 56.876 16.649 -9.413 1.00 0.00 H new ATOM 0 HG21 ILE A 5 53.626 18.458 -9.713 1.00 0.00 H new ATOM 0 HG22 ILE A 5 53.612 19.080 -8.046 1.00 0.00 H new ATOM 0 HG23 ILE A 5 54.766 19.736 -9.231 1.00 0.00 H new ATOM 0 HD11 ILE A 5 55.944 16.703 -11.714 1.00 0.00 H new ATOM 0 HD12 ILE A 5 54.742 16.059 -10.570 1.00 0.00 H new ATOM 0 HD13 ILE A 5 54.606 17.735 -11.154 1.00 0.00 H new ATOM 71 N PHE A 6 55.196 17.150 -5.427 1.00 0.00 N ATOM 72 CA PHE A 6 54.434 17.036 -4.187 1.00 0.00 C ATOM 73 C PHE A 6 54.721 15.702 -3.505 1.00 0.00 C ATOM 74 O PHE A 6 54.341 15.488 -2.354 1.00 0.00 O ATOM 75 CB PHE A 6 52.937 17.149 -4.477 1.00 0.00 C ATOM 76 CG PHE A 6 52.534 16.091 -5.479 1.00 0.00 C ATOM 77 CD1 PHE A 6 52.395 16.421 -6.846 1.00 0.00 C ATOM 78 CD2 PHE A 6 52.297 14.768 -5.047 1.00 0.00 C ATOM 79 CE1 PHE A 6 52.020 15.430 -7.779 1.00 0.00 C ATOM 80 CE2 PHE A 6 51.922 13.777 -5.980 1.00 0.00 C ATOM 81 CZ PHE A 6 51.782 14.108 -7.346 1.00 0.00 C ATOM 0 H PHE A 6 55.606 16.275 -5.755 1.00 0.00 H new ATOM 0 HA PHE A 6 54.736 17.846 -3.523 1.00 0.00 H new ATOM 0 HB2 PHE A 6 52.367 17.028 -3.556 1.00 0.00 H new ATOM 0 HB3 PHE A 6 52.705 18.140 -4.866 1.00 0.00 H new ATOM 0 HD1 PHE A 6 52.576 17.433 -7.178 1.00 0.00 H new ATOM 0 HD2 PHE A 6 52.403 14.514 -4.003 1.00 0.00 H new ATOM 0 HE1 PHE A 6 51.915 15.683 -8.824 1.00 0.00 H new ATOM 0 HE2 PHE A 6 51.742 12.765 -5.649 1.00 0.00 H new ATOM 0 HZ PHE A 6 51.493 13.350 -8.059 1.00 0.00 H new ATOM 91 N LYS A 7 55.392 14.809 -4.224 1.00 0.00 N ATOM 92 CA LYS A 7 55.724 13.498 -3.679 1.00 0.00 C ATOM 93 C LYS A 7 56.635 13.642 -2.462 1.00 0.00 C ATOM 94 O LYS A 7 56.909 12.670 -1.759 1.00 0.00 O ATOM 95 CB LYS A 7 56.420 12.653 -4.756 1.00 0.00 C ATOM 96 CG LYS A 7 56.471 11.181 -4.327 1.00 0.00 C ATOM 97 CD LYS A 7 56.961 10.328 -5.499 1.00 0.00 C ATOM 98 CE LYS A 7 56.971 8.855 -5.088 1.00 0.00 C ATOM 99 NZ LYS A 7 57.325 8.013 -6.267 1.00 0.00 N ATOM 0 H LYS A 7 55.715 14.967 -5.179 1.00 0.00 H new ATOM 0 HA LYS A 7 54.804 13.002 -3.368 1.00 0.00 H new ATOM 0 HB2 LYS A 7 55.886 12.745 -5.702 1.00 0.00 H new ATOM 0 HB3 LYS A 7 57.431 13.025 -4.923 1.00 0.00 H new ATOM 0 HG2 LYS A 7 57.137 11.062 -3.473 1.00 0.00 H new ATOM 0 HG3 LYS A 7 55.483 10.849 -4.009 1.00 0.00 H new ATOM 0 HD2 LYS A 7 56.312 10.471 -6.363 1.00 0.00 H new ATOM 0 HD3 LYS A 7 57.962 10.640 -5.797 1.00 0.00 H new ATOM 0 HE2 LYS A 7 57.690 8.695 -4.284 1.00 0.00 H new ATOM 0 HE3 LYS A 7 55.993 8.567 -4.702 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 57.332 7.011 -5.988 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 56.623 8.158 -7.020 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 58.267 8.282 -6.615 1.00 0.00 H new ATOM 113 N HIS A 8 57.100 14.864 -2.219 1.00 0.00 N ATOM 114 CA HIS A 8 57.980 15.122 -1.084 1.00 0.00 C ATOM 115 C HIS A 8 57.275 14.805 0.229 1.00 0.00 C ATOM 116 O HIS A 8 57.866 14.910 1.304 1.00 0.00 O ATOM 117 CB HIS A 8 58.427 16.585 -1.088 1.00 0.00 C ATOM 118 CG HIS A 8 59.364 16.826 0.063 1.00 0.00 C ATOM 119 ND1 HIS A 8 59.152 17.293 1.337 1.00 0.00 N flip ATOM 120 CD2 HIS A 8 60.725 16.579 -0.028 1.00 0.00 C flip ATOM 121 CE1 HIS A 8 60.359 17.333 2.028 1.00 0.00 C flip ATOM 122 NE2 HIS A 8 61.274 16.893 1.159 1.00 0.00 N flip ATOM 0 H HIS A 8 56.885 15.684 -2.787 1.00 0.00 H new ATOM 0 HA HIS A 8 58.854 14.477 -1.176 1.00 0.00 H new ATOM 0 HB2 HIS A 8 58.922 16.823 -2.030 1.00 0.00 H new ATOM 0 HB3 HIS A 8 57.560 17.241 -1.009 1.00 0.00 H new ATOM 0 HD2 HIS A 8 61.249 16.203 -0.894 1.00 0.00 H new ATOM 0 HE1 HIS A 8 60.521 17.651 3.047 1.00 0.00 H new ATOM 0 HE2 HIS A 8 62.268 16.806 1.370 1.00 0.00 H new ATOM 130 N GLY A 9 56.006 14.413 0.134 1.00 0.00 N ATOM 131 CA GLY A 9 55.217 14.075 1.314 1.00 0.00 C ATOM 132 C GLY A 9 53.761 14.471 1.160 1.00 0.00 C ATOM 133 O GLY A 9 53.239 15.264 1.943 1.00 0.00 O ATOM 0 H GLY A 9 55.503 14.322 -0.749 1.00 0.00 H new ATOM 0 HA2 GLY A 9 55.283 13.003 1.499 1.00 0.00 H new ATOM 0 HA3 GLY A 9 55.638 14.575 2.186 1.00 0.00 H new ATOM 137 N ARG A 10 53.100 13.912 0.150 1.00 0.00 N ATOM 138 CA ARG A 10 51.692 14.214 -0.092 1.00 0.00 C ATOM 139 C ARG A 10 51.064 13.144 -0.982 1.00 0.00 C ATOM 140 O ARG A 10 50.172 13.427 -1.782 1.00 0.00 O ATOM 141 CB ARG A 10 51.561 15.600 -0.750 1.00 0.00 C ATOM 142 CG ARG A 10 50.153 16.171 -0.517 1.00 0.00 C ATOM 143 CD ARG A 10 49.923 17.370 -1.440 1.00 0.00 C ATOM 144 NE ARG A 10 48.618 18.010 -1.108 1.00 0.00 N ATOM 145 CZ ARG A 10 48.508 18.755 -0.041 1.00 0.00 C ATOM 146 NH1 ARG A 10 47.456 18.647 0.724 1.00 0.00 N ATOM 147 NH2 ARG A 10 49.449 19.606 0.260 1.00 0.00 N ATOM 0 H ARG A 10 53.513 13.252 -0.510 1.00 0.00 H new ATOM 0 HA ARG A 10 51.164 14.222 0.861 1.00 0.00 H new ATOM 0 HB2 ARG A 10 52.308 16.278 -0.338 1.00 0.00 H new ATOM 0 HB3 ARG A 10 51.757 15.522 -1.819 1.00 0.00 H new ATOM 0 HG2 ARG A 10 49.403 15.404 -0.708 1.00 0.00 H new ATOM 0 HG3 ARG A 10 50.041 16.474 0.524 1.00 0.00 H new ATOM 0 HD2 ARG A 10 50.733 18.091 -1.326 1.00 0.00 H new ATOM 0 HD3 ARG A 10 49.927 17.047 -2.481 1.00 0.00 H new ATOM 0 HE ARG A 10 47.811 17.866 -1.715 1.00 0.00 H new ATOM 0 HH11 ARG A 10 46.720 17.981 0.488 1.00 0.00 H new ATOM 0 HH12 ARG A 10 47.370 19.229 1.557 1.00 0.00 H new ATOM 0 HH21 ARG A 10 50.271 19.690 -0.338 1.00 0.00 H new ATOM 0 HH22 ARG A 10 49.363 20.188 1.093 1.00 0.00 H new ATOM 161 N HIS A 11 51.532 11.911 -0.831 1.00 0.00 N ATOM 162 CA HIS A 11 51.003 10.805 -1.619 1.00 0.00 C ATOM 163 C HIS A 11 51.502 9.490 -1.098 1.00 0.00 C ATOM 164 O HIS A 11 52.622 9.390 -0.601 1.00 0.00 O ATOM 165 CB HIS A 11 51.366 10.967 -3.097 1.00 0.00 C ATOM 166 CG HIS A 11 50.624 9.946 -3.915 1.00 0.00 C ATOM 167 ND1 HIS A 11 51.095 8.655 -4.091 1.00 0.00 N ATOM 168 CD2 HIS A 11 49.441 10.013 -4.609 1.00 0.00 C ATOM 169 CE1 HIS A 11 50.208 8.002 -4.865 1.00 0.00 C ATOM 170 NE2 HIS A 11 49.181 8.783 -5.209 1.00 0.00 N ATOM 0 H HIS A 11 52.270 11.653 -0.176 1.00 0.00 H new ATOM 0 HA HIS A 11 49.917 10.819 -1.529 1.00 0.00 H new ATOM 0 HB2 HIS A 11 51.114 11.972 -3.436 1.00 0.00 H new ATOM 0 HB3 HIS A 11 52.441 10.845 -3.233 1.00 0.00 H new ATOM 0 HD2 HIS A 11 48.809 10.886 -4.679 1.00 0.00 H new ATOM 0 HE1 HIS A 11 50.314 6.972 -5.171 1.00 0.00 H new ATOM 0 HE2 HIS A 11 48.379 8.533 -5.787 1.00 0.00 H new ATOM 178 N ALA A 12 50.605 8.506 -1.206 1.00 0.00 N ATOM 179 CA ALA A 12 50.815 7.136 -0.742 1.00 0.00 C ATOM 180 C ALA A 12 50.814 7.098 0.756 1.00 0.00 C ATOM 181 O ALA A 12 50.210 6.228 1.377 1.00 0.00 O ATOM 182 CB ALA A 12 52.086 6.689 -1.132 1.00 0.00 C ATOM 0 H ALA A 12 49.688 8.646 -1.631 1.00 0.00 H new ATOM 0 HA ALA A 12 50.022 6.518 -1.163 1.00 0.00 H new ATOM 0 HB1 ALA A 12 52.235 5.667 -0.783 1.00 0.00 H new ATOM 0 HB2 ALA A 12 52.163 6.716 -2.219 1.00 0.00 H new ATOM 0 HB3 ALA A 12 52.848 7.336 -0.698 1.00 0.00 H new ATOM 188 N ALA A 13 51.295 8.219 1.333 1.00 0.00 N ATOM 189 CA ALA A 13 51.032 8.396 2.709 1.00 0.00 C ATOM 190 C ALA A 13 49.511 8.447 2.556 1.00 0.00 C ATOM 191 O ALA A 13 48.726 8.571 3.497 1.00 0.00 O ATOM 192 CB ALA A 13 51.604 9.704 3.239 1.00 0.00 C ATOM 0 H ALA A 13 51.832 8.954 0.872 1.00 0.00 H new ATOM 0 HA ALA A 13 51.445 7.664 3.403 1.00 0.00 H new ATOM 0 HB1 ALA A 13 51.377 9.797 4.301 1.00 0.00 H new ATOM 0 HB2 ALA A 13 52.685 9.713 3.097 1.00 0.00 H new ATOM 0 HB3 ALA A 13 51.160 10.540 2.699 1.00 0.00 H new ATOM 198 N LYS A 14 49.172 8.261 1.217 1.00 0.00 N ATOM 199 CA LYS A 14 47.801 8.187 0.722 1.00 0.00 C ATOM 200 C LYS A 14 47.486 6.820 0.137 1.00 0.00 C ATOM 201 O LYS A 14 48.265 5.897 0.249 1.00 0.00 O ATOM 202 CB LYS A 14 47.723 9.161 -0.434 1.00 0.00 C ATOM 203 CG LYS A 14 46.262 9.505 -0.843 1.00 0.00 C ATOM 204 CD LYS A 14 46.148 10.990 -1.223 1.00 0.00 C ATOM 205 CE LYS A 14 44.790 11.250 -1.881 1.00 0.00 C ATOM 206 NZ LYS A 14 43.700 10.939 -0.913 1.00 0.00 N ATOM 0 H LYS A 14 49.871 8.162 0.481 1.00 0.00 H new ATOM 0 HA LYS A 14 47.112 8.395 1.541 1.00 0.00 H new ATOM 0 HB2 LYS A 14 48.244 10.079 -0.164 1.00 0.00 H new ATOM 0 HB3 LYS A 14 48.245 8.739 -1.293 1.00 0.00 H new ATOM 0 HG2 LYS A 14 45.957 8.883 -1.685 1.00 0.00 H new ATOM 0 HG3 LYS A 14 45.584 9.281 -0.019 1.00 0.00 H new ATOM 0 HD2 LYS A 14 46.258 11.612 -0.335 1.00 0.00 H new ATOM 0 HD3 LYS A 14 46.952 11.264 -1.906 1.00 0.00 H new ATOM 0 HE2 LYS A 14 44.722 12.290 -2.200 1.00 0.00 H new ATOM 0 HE3 LYS A 14 44.683 10.635 -2.775 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 43.113 10.166 -1.287 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 44.115 10.650 -0.004 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 43.110 11.784 -0.771 1.00 0.00 H new ATOM 220 N HIS A 15 46.331 6.745 -0.534 1.00 0.00 N ATOM 221 CA HIS A 15 45.866 5.529 -1.210 1.00 0.00 C ATOM 222 C HIS A 15 46.263 4.273 -0.455 1.00 0.00 C ATOM 223 O HIS A 15 46.244 3.178 -1.011 1.00 0.00 O ATOM 224 CB HIS A 15 46.445 5.475 -2.625 1.00 0.00 C ATOM 225 CG HIS A 15 45.845 4.316 -3.373 1.00 0.00 C ATOM 226 ND1 HIS A 15 46.624 3.389 -4.047 1.00 0.00 N ATOM 227 CD2 HIS A 15 44.543 3.920 -3.560 1.00 0.00 C ATOM 228 CE1 HIS A 15 45.792 2.491 -4.605 1.00 0.00 C ATOM 229 NE2 HIS A 15 44.513 2.767 -4.340 1.00 0.00 N ATOM 0 H HIS A 15 45.688 7.532 -0.624 1.00 0.00 H new ATOM 0 HA HIS A 15 44.777 5.567 -1.248 1.00 0.00 H new ATOM 0 HB2 HIS A 15 46.236 6.407 -3.150 1.00 0.00 H new ATOM 0 HB3 HIS A 15 47.529 5.370 -2.581 1.00 0.00 H new ATOM 0 HD2 HIS A 15 43.675 4.426 -3.163 1.00 0.00 H new ATOM 0 HE1 HIS A 15 46.119 1.648 -5.196 1.00 0.00 H new ATOM 0 HE2 HIS A 15 43.691 2.245 -4.644 1.00 0.00 H new ATOM 237 N ILE A 16 46.614 4.451 0.809 1.00 0.00 N ATOM 238 CA ILE A 16 47.016 3.362 1.654 1.00 0.00 C ATOM 239 C ILE A 16 47.445 3.890 2.973 1.00 0.00 C ATOM 240 O ILE A 16 47.026 3.424 4.033 1.00 0.00 O ATOM 241 CB ILE A 16 48.112 2.469 1.001 1.00 0.00 C ATOM 242 CG1 ILE A 16 48.738 1.539 2.070 1.00 0.00 C ATOM 243 CG2 ILE A 16 49.219 3.344 0.354 1.00 0.00 C ATOM 244 CD1 ILE A 16 49.512 0.376 1.415 1.00 0.00 C ATOM 0 H ILE A 16 46.625 5.361 1.269 1.00 0.00 H new ATOM 0 HA ILE A 16 46.155 2.709 1.798 1.00 0.00 H new ATOM 0 HB ILE A 16 47.647 1.865 0.222 1.00 0.00 H new ATOM 0 HG12 ILE A 16 49.411 2.114 2.707 1.00 0.00 H new ATOM 0 HG13 ILE A 16 47.953 1.140 2.713 1.00 0.00 H new ATOM 0 HG21 ILE A 16 49.975 2.700 -0.096 1.00 0.00 H new ATOM 0 HG22 ILE A 16 48.778 3.979 -0.415 1.00 0.00 H new ATOM 0 HG23 ILE A 16 49.683 3.968 1.118 1.00 0.00 H new ATOM 0 HD11 ILE A 16 49.940 -0.259 2.191 1.00 0.00 H new ATOM 0 HD12 ILE A 16 48.832 -0.212 0.799 1.00 0.00 H new ATOM 0 HD13 ILE A 16 50.312 0.776 0.792 1.00 0.00 H new ATOM 256 N GLY A 17 48.185 4.923 2.886 1.00 0.00 N ATOM 257 CA GLY A 17 48.586 5.625 4.063 1.00 0.00 C ATOM 258 C GLY A 17 47.370 6.393 4.505 1.00 0.00 C ATOM 259 O GLY A 17 47.283 6.870 5.637 1.00 0.00 O ATOM 0 H GLY A 17 48.534 5.313 2.011 1.00 0.00 H new ATOM 0 HA2 GLY A 17 48.918 4.934 4.838 1.00 0.00 H new ATOM 0 HA3 GLY A 17 49.420 6.295 3.855 1.00 0.00 H new ATOM 263 N HIS A 18 46.387 6.468 3.577 1.00 0.00 N ATOM 264 CA HIS A 18 45.118 7.142 3.861 1.00 0.00 C ATOM 265 C HIS A 18 44.117 6.121 4.411 1.00 0.00 C ATOM 266 O HIS A 18 43.468 6.382 5.421 1.00 0.00 O ATOM 267 CB HIS A 18 44.555 7.807 2.575 1.00 0.00 C ATOM 268 CG HIS A 18 44.870 9.286 2.555 1.00 0.00 C ATOM 269 ND1 HIS A 18 44.221 10.355 1.989 1.00 0.00 N flip ATOM 270 CD2 HIS A 18 45.988 9.811 3.183 1.00 0.00 C flip ATOM 271 CE1 HIS A 18 44.924 11.525 2.259 1.00 0.00 C flip ATOM 272 NE2 HIS A 18 45.980 11.141 2.983 1.00 0.00 N flip ATOM 0 H HIS A 18 46.455 6.072 2.639 1.00 0.00 H new ATOM 0 HA HIS A 18 45.285 7.923 4.602 1.00 0.00 H new ATOM 0 HB2 HIS A 18 44.983 7.327 1.695 1.00 0.00 H new ATOM 0 HB3 HIS A 18 43.476 7.659 2.526 1.00 0.00 H new ATOM 0 HD2 HIS A 18 46.731 9.253 3.733 1.00 0.00 H new ATOM 0 HE1 HIS A 18 44.671 12.528 1.950 1.00 0.00 H new ATOM 0 HE2 HIS A 18 46.692 11.778 3.340 1.00 0.00 H new ATOM 280 N ALA A 19 44.005 4.962 3.743 1.00 0.00 N ATOM 281 CA ALA A 19 43.074 3.912 4.180 1.00 0.00 C ATOM 282 C ALA A 19 42.937 2.846 3.097 1.00 0.00 C ATOM 283 O ALA A 19 42.050 1.995 3.168 1.00 0.00 O ATOM 284 CB ALA A 19 41.688 4.505 4.472 1.00 0.00 C ATOM 0 H ALA A 19 44.542 4.730 2.907 1.00 0.00 H new ATOM 0 HA ALA A 19 43.474 3.464 5.090 1.00 0.00 H new ATOM 0 HB1 ALA A 19 41.013 3.712 4.794 1.00 0.00 H new ATOM 0 HB2 ALA A 19 41.771 5.253 5.260 1.00 0.00 H new ATOM 0 HB3 ALA A 19 41.294 4.972 3.569 1.00 0.00 H new ATOM 290 N ALA A 20 43.787 2.913 2.082 1.00 0.00 N ATOM 291 CA ALA A 20 43.708 1.961 0.982 1.00 0.00 C ATOM 292 C ALA A 20 42.333 2.079 0.340 1.00 0.00 C ATOM 293 O ALA A 20 41.940 1.263 -0.495 1.00 0.00 O ATOM 294 CB ALA A 20 43.944 0.544 1.490 1.00 0.00 C ATOM 0 H ALA A 20 44.530 3.607 1.997 1.00 0.00 H new ATOM 0 HA ALA A 20 44.478 2.182 0.243 1.00 0.00 H new ATOM 0 HB1 ALA A 20 43.882 -0.156 0.657 1.00 0.00 H new ATOM 0 HB2 ALA A 20 44.933 0.480 1.945 1.00 0.00 H new ATOM 0 HB3 ALA A 20 43.186 0.293 2.232 1.00 0.00 H new ATOM 300 N VAL A 21 41.611 3.119 0.756 1.00 0.00 N ATOM 301 CA VAL A 21 40.266 3.399 0.260 1.00 0.00 C ATOM 302 C VAL A 21 40.068 4.909 0.172 1.00 0.00 C ATOM 303 O VAL A 21 39.081 5.374 -0.394 1.00 0.00 O ATOM 304 CB VAL A 21 39.202 2.811 1.211 1.00 0.00 C ATOM 305 CG1 VAL A 21 37.791 3.169 0.710 1.00 0.00 C ATOM 306 CG2 VAL A 21 39.362 1.286 1.267 1.00 0.00 C ATOM 0 H VAL A 21 41.944 3.791 1.447 1.00 0.00 H new ATOM 0 HA VAL A 21 40.155 2.942 -0.723 1.00 0.00 H new ATOM 0 HB VAL A 21 39.337 3.230 2.208 1.00 0.00 H new ATOM 0 HG11 VAL A 21 37.047 2.750 1.387 1.00 0.00 H new ATOM 0 HG12 VAL A 21 37.681 4.253 0.676 1.00 0.00 H new ATOM 0 HG13 VAL A 21 37.644 2.758 -0.289 1.00 0.00 H new ATOM 0 HG21 VAL A 21 38.612 0.866 1.938 1.00 0.00 H new ATOM 0 HG22 VAL A 21 39.230 0.869 0.268 1.00 0.00 H new ATOM 0 HG23 VAL A 21 40.358 1.038 1.635 1.00 0.00 H new ATOM 316 N ASN A 22 41.037 5.651 0.741 1.00 0.00 N ATOM 317 CA ASN A 22 41.039 7.129 0.763 1.00 0.00 C ATOM 318 C ASN A 22 40.539 7.652 2.108 1.00 0.00 C ATOM 319 O ASN A 22 41.009 8.678 2.596 1.00 0.00 O ATOM 320 CB ASN A 22 40.174 7.727 -0.362 1.00 0.00 C ATOM 321 CG ASN A 22 40.555 9.194 -0.591 1.00 0.00 C ATOM 322 OD1 ASN A 22 41.274 9.513 -1.632 1.00 0.00 O flip ATOM 323 ND2 ASN A 22 40.193 10.056 0.186 1.00 0.00 N flip ATOM 0 H ASN A 22 41.848 5.239 1.203 1.00 0.00 H new ATOM 0 HA ASN A 22 42.072 7.441 0.606 1.00 0.00 H new ATOM 0 HB2 ASN A 22 40.314 7.158 -1.281 1.00 0.00 H new ATOM 0 HB3 ASN A 22 39.119 7.653 -0.099 1.00 0.00 H new ATOM 0 HD21 ASN A 22 39.631 9.806 1.000 1.00 0.00 H new ATOM 0 HD22 ASN A 22 40.451 11.029 0.024 1.00 0.00 H new ATOM 330 N HIS A 23 39.576 6.940 2.680 1.00 0.00 N ATOM 331 CA HIS A 23 38.976 7.314 3.968 1.00 0.00 C ATOM 332 C HIS A 23 37.903 8.383 3.764 1.00 0.00 C ATOM 333 O HIS A 23 37.845 9.365 4.504 1.00 0.00 O ATOM 334 CB HIS A 23 40.048 7.832 4.958 1.00 0.00 C ATOM 335 CG HIS A 23 39.574 7.648 6.378 1.00 0.00 C ATOM 336 ND1 HIS A 23 39.962 6.566 7.153 1.00 0.00 N ATOM 337 CD2 HIS A 23 38.746 8.401 7.174 1.00 0.00 C ATOM 338 CE1 HIS A 23 39.372 6.697 8.357 1.00 0.00 C ATOM 339 NE2 HIS A 23 38.620 7.799 8.421 1.00 0.00 N ATOM 0 H HIS A 23 39.186 6.090 2.272 1.00 0.00 H new ATOM 0 HA HIS A 23 38.519 6.420 4.393 1.00 0.00 H new ATOM 0 HB2 HIS A 23 40.984 7.295 4.806 1.00 0.00 H new ATOM 0 HB3 HIS A 23 40.251 8.886 4.768 1.00 0.00 H new ATOM 0 HD2 HIS A 23 38.266 9.321 6.876 1.00 0.00 H new ATOM 0 HE1 HIS A 23 39.492 5.997 9.171 1.00 0.00 H new ATOM 0 HE2 HIS A 23 38.071 8.128 9.215 1.00 0.00 H new ATOM 347 N TYR A 24 37.057 8.187 2.758 1.00 0.00 N ATOM 348 CA TYR A 24 35.995 9.143 2.471 1.00 0.00 C ATOM 349 C TYR A 24 34.973 9.165 3.604 1.00 0.00 C ATOM 350 O TYR A 24 34.357 10.196 3.878 1.00 0.00 O ATOM 351 CB TYR A 24 35.301 8.782 1.157 1.00 0.00 C ATOM 352 CG TYR A 24 34.651 7.424 1.283 1.00 0.00 C ATOM 353 CD1 TYR A 24 33.379 7.305 1.884 1.00 0.00 C ATOM 354 CD2 TYR A 24 35.313 6.273 0.799 1.00 0.00 C ATOM 355 CE1 TYR A 24 32.769 6.037 2.001 1.00 0.00 C ATOM 356 CE2 TYR A 24 34.703 5.006 0.917 1.00 0.00 C ATOM 357 CZ TYR A 24 33.431 4.888 1.518 1.00 0.00 C ATOM 358 OH TYR A 24 32.827 3.651 1.615 1.00 0.00 O ATOM 0 H TYR A 24 37.086 7.382 2.133 1.00 0.00 H new ATOM 0 HA TYR A 24 36.441 10.134 2.381 1.00 0.00 H new ATOM 0 HB2 TYR A 24 34.551 9.534 0.912 1.00 0.00 H new ATOM 0 HB3 TYR A 24 36.024 8.776 0.342 1.00 0.00 H new ATOM 0 HD1 TYR A 24 32.872 8.184 2.254 1.00 0.00 H new ATOM 0 HD2 TYR A 24 36.286 6.363 0.339 1.00 0.00 H new ATOM 0 HE1 TYR A 24 31.796 5.946 2.460 1.00 0.00 H new ATOM 0 HE2 TYR A 24 35.209 4.126 0.548 1.00 0.00 H new ATOM 0 HH TYR A 24 33.418 2.968 1.234 1.00 0.00 H new ATOM 368 N LEU A 25 34.794 8.021 4.259 1.00 0.00 N ATOM 369 CA LEU A 25 33.840 7.928 5.360 1.00 0.00 C ATOM 370 C LEU A 25 34.212 8.896 6.482 1.00 0.00 C ATOM 371 O LEU A 25 33.342 9.420 7.177 1.00 0.00 O ATOM 372 CB LEU A 25 33.771 6.480 5.885 1.00 0.00 C ATOM 373 CG LEU A 25 34.982 6.138 6.774 1.00 0.00 C ATOM 374 CD1 LEU A 25 34.949 4.644 7.111 1.00 0.00 C ATOM 375 CD2 LEU A 25 36.287 6.461 6.037 1.00 0.00 C ATOM 0 H LEU A 25 35.291 7.155 4.050 1.00 0.00 H new ATOM 0 HA LEU A 25 32.854 8.208 4.989 1.00 0.00 H new ATOM 0 HB2 LEU A 25 32.851 6.343 6.454 1.00 0.00 H new ATOM 0 HB3 LEU A 25 33.731 5.789 5.043 1.00 0.00 H new ATOM 0 HG LEU A 25 34.934 6.730 7.688 1.00 0.00 H new ATOM 0 HD11 LEU A 25 35.803 4.394 7.740 1.00 0.00 H new ATOM 0 HD12 LEU A 25 34.026 4.411 7.643 1.00 0.00 H new ATOM 0 HD13 LEU A 25 34.994 4.062 6.190 1.00 0.00 H new ATOM 0 HD21 LEU A 25 37.136 6.215 6.675 1.00 0.00 H new ATOM 0 HD22 LEU A 25 36.341 5.875 5.119 1.00 0.00 H new ATOM 0 HD23 LEU A 25 36.313 7.523 5.792 1.00 0.00 H new TER 387 LEU A 25