USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=7 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+ -136:sc= 0.385 (180deg=-0.247) USER MOD Set 1.2: A 18 HIS :FLIP no HD1:sc= -2.63! C(o=-10!,f=-4!) USER MOD Set 1.3: A 22 ASN :FLIP amide:sc= -1.75! F(o=-5.5,f=-4!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot -77:sc=-0.00956 USER MOD Single : A 7 LYS NZ :NH3+ -143:sc= 0 (180deg=-0.881) USER MOD Single : A 8 HIS : no HD1:sc= -1.25! C(o=-1.3!,f=-4.1!) USER MOD Single : A 11 HIS :FLIP no HD1:sc= -0.803 F(o=-1.3,f=-0.8) USER MOD Single : A 15 HIS : no HD1:sc= -0.178 X(o=-0.18,f=-0.094) USER MOD Single : A 23 HIS : no HD1:sc= -4.66! C(o=-4.7!,f=-8.6!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 56.404 17.531 6.971 1.00 0.00 N ATOM 2 CA GLY A 1 57.640 18.130 6.501 1.00 0.00 C ATOM 3 C GLY A 1 58.615 17.089 5.990 1.00 0.00 C ATOM 4 O GLY A 1 58.682 16.825 4.789 1.00 0.00 O ATOM 0 H1 GLY A 1 55.764 18.277 7.312 1.00 0.00 H new ATOM 0 H2 GLY A 1 55.949 17.015 6.191 1.00 0.00 H new ATOM 0 H3 GLY A 1 56.611 16.871 7.748 1.00 0.00 H new ATOM 0 HA2 GLY A 1 57.419 18.841 5.705 1.00 0.00 H new ATOM 0 HA3 GLY A 1 58.102 18.693 7.312 1.00 0.00 H new ATOM 10 N TRP A 2 59.373 16.495 6.905 1.00 0.00 N ATOM 11 CA TRP A 2 60.349 15.476 6.530 1.00 0.00 C ATOM 12 C TRP A 2 61.286 16.007 5.450 1.00 0.00 C ATOM 13 O TRP A 2 62.058 15.251 4.859 1.00 0.00 O ATOM 14 CB TRP A 2 59.629 14.226 6.018 1.00 0.00 C ATOM 15 CG TRP A 2 60.609 13.107 5.866 1.00 0.00 C ATOM 16 CD1 TRP A 2 61.073 12.634 4.684 1.00 0.00 C ATOM 17 CD2 TRP A 2 61.252 12.316 6.906 1.00 0.00 C ATOM 18 NE1 TRP A 2 61.961 11.600 4.931 1.00 0.00 N ATOM 19 CE2 TRP A 2 62.109 11.362 6.283 1.00 0.00 C ATOM 20 CE3 TRP A 2 61.180 12.327 8.323 1.00 0.00 C ATOM 21 CZ2 TRP A 2 62.867 10.451 7.038 1.00 0.00 C ATOM 22 CZ3 TRP A 2 61.942 11.412 9.087 1.00 0.00 C ATOM 23 CH2 TRP A 2 62.784 10.476 8.445 1.00 0.00 C ATOM 0 H TRP A 2 59.332 16.698 7.904 1.00 0.00 H new ATOM 0 HA TRP A 2 60.937 15.219 7.411 1.00 0.00 H new ATOM 0 HB2 TRP A 2 58.840 13.939 6.713 1.00 0.00 H new ATOM 0 HB3 TRP A 2 59.151 14.436 5.061 1.00 0.00 H new ATOM 0 HD1 TRP A 2 60.795 13.003 3.708 1.00 0.00 H new ATOM 0 HE1 TRP A 2 62.447 11.077 4.202 1.00 0.00 H new ATOM 0 HE3 TRP A 2 60.539 13.039 8.822 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 63.509 9.737 6.544 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 61.880 11.429 10.165 1.00 0.00 H new ATOM 0 HH2 TRP A 2 63.364 9.780 9.032 1.00 0.00 H new ATOM 34 N GLY A 3 61.211 17.309 5.196 1.00 0.00 N ATOM 35 CA GLY A 3 62.053 17.927 4.189 1.00 0.00 C ATOM 36 C GLY A 3 61.685 17.473 2.789 1.00 0.00 C ATOM 37 O GLY A 3 62.369 17.803 1.820 1.00 0.00 O ATOM 0 H GLY A 3 60.578 17.951 5.673 1.00 0.00 H new ATOM 0 HA2 GLY A 3 61.962 19.011 4.255 1.00 0.00 H new ATOM 0 HA3 GLY A 3 63.096 17.682 4.388 1.00 0.00 H new ATOM 41 N SER A 4 60.600 16.714 2.685 1.00 0.00 N ATOM 42 CA SER A 4 60.149 16.217 1.390 1.00 0.00 C ATOM 43 C SER A 4 59.894 17.377 0.432 1.00 0.00 C ATOM 44 O SER A 4 60.384 18.486 0.641 1.00 0.00 O ATOM 45 CB SER A 4 58.866 15.402 1.561 1.00 0.00 C ATOM 46 OG SER A 4 57.766 16.288 1.721 1.00 0.00 O ATOM 0 H SER A 4 60.020 16.431 3.475 1.00 0.00 H new ATOM 0 HA SER A 4 60.930 15.580 0.973 1.00 0.00 H new ATOM 0 HB2 SER A 4 58.709 14.762 0.693 1.00 0.00 H new ATOM 0 HB3 SER A 4 58.950 14.747 2.428 1.00 0.00 H new ATOM 0 HG SER A 4 57.766 16.649 2.632 1.00 0.00 H new ATOM 52 N ILE A 5 59.124 17.110 -0.623 1.00 0.00 N ATOM 53 CA ILE A 5 58.806 18.135 -1.617 1.00 0.00 C ATOM 54 C ILE A 5 57.486 17.802 -2.313 1.00 0.00 C ATOM 55 O ILE A 5 57.451 17.580 -3.522 1.00 0.00 O ATOM 56 CB ILE A 5 59.927 18.234 -2.680 1.00 0.00 C ATOM 57 CG1 ILE A 5 60.322 16.819 -3.131 1.00 0.00 C ATOM 58 CG2 ILE A 5 61.155 18.938 -2.085 1.00 0.00 C ATOM 59 CD1 ILE A 5 61.374 16.892 -4.249 1.00 0.00 C ATOM 0 H ILE A 5 58.711 16.197 -0.811 1.00 0.00 H new ATOM 0 HA ILE A 5 58.719 19.091 -1.100 1.00 0.00 H new ATOM 0 HB ILE A 5 59.564 18.808 -3.532 1.00 0.00 H new ATOM 0 HG12 ILE A 5 60.718 16.257 -2.285 1.00 0.00 H new ATOM 0 HG13 ILE A 5 59.441 16.283 -3.485 1.00 0.00 H new ATOM 0 HG21 ILE A 5 61.938 19.003 -2.840 1.00 0.00 H new ATOM 0 HG22 ILE A 5 60.878 19.942 -1.762 1.00 0.00 H new ATOM 0 HG23 ILE A 5 61.521 18.370 -1.230 1.00 0.00 H new ATOM 0 HD11 ILE A 5 61.645 15.883 -4.560 1.00 0.00 H new ATOM 0 HD12 ILE A 5 60.964 17.436 -5.100 1.00 0.00 H new ATOM 0 HD13 ILE A 5 62.260 17.409 -3.881 1.00 0.00 H new ATOM 71 N PHE A 6 56.407 17.774 -1.533 1.00 0.00 N ATOM 72 CA PHE A 6 55.078 17.471 -2.063 1.00 0.00 C ATOM 73 C PHE A 6 54.943 15.981 -2.378 1.00 0.00 C ATOM 74 O PHE A 6 53.860 15.408 -2.254 1.00 0.00 O ATOM 75 CB PHE A 6 54.792 18.310 -3.322 1.00 0.00 C ATOM 76 CG PHE A 6 55.394 19.690 -3.153 1.00 0.00 C ATOM 77 CD1 PHE A 6 55.037 20.478 -2.036 1.00 0.00 C ATOM 78 CD2 PHE A 6 56.310 20.195 -4.107 1.00 0.00 C ATOM 79 CE1 PHE A 6 55.593 21.767 -1.872 1.00 0.00 C ATOM 80 CE2 PHE A 6 56.864 21.483 -3.941 1.00 0.00 C ATOM 81 CZ PHE A 6 56.506 22.268 -2.825 1.00 0.00 C ATOM 0 H PHE A 6 56.427 17.958 -0.530 1.00 0.00 H new ATOM 0 HA PHE A 6 54.345 17.728 -1.299 1.00 0.00 H new ATOM 0 HB2 PHE A 6 55.213 17.822 -4.201 1.00 0.00 H new ATOM 0 HB3 PHE A 6 53.717 18.387 -3.485 1.00 0.00 H new ATOM 0 HD1 PHE A 6 54.339 20.095 -1.307 1.00 0.00 H new ATOM 0 HD2 PHE A 6 56.585 19.595 -4.962 1.00 0.00 H new ATOM 0 HE1 PHE A 6 55.319 22.369 -1.018 1.00 0.00 H new ATOM 0 HE2 PHE A 6 57.563 21.868 -4.669 1.00 0.00 H new ATOM 0 HZ PHE A 6 56.931 23.253 -2.700 1.00 0.00 H new ATOM 91 N LYS A 7 56.046 15.356 -2.779 1.00 0.00 N ATOM 92 CA LYS A 7 56.027 13.933 -3.099 1.00 0.00 C ATOM 93 C LYS A 7 55.535 13.127 -1.902 1.00 0.00 C ATOM 94 O LYS A 7 54.375 12.718 -1.851 1.00 0.00 O ATOM 95 CB LYS A 7 57.431 13.466 -3.489 1.00 0.00 C ATOM 96 CG LYS A 7 57.822 14.080 -4.835 1.00 0.00 C ATOM 97 CD LYS A 7 59.277 13.727 -5.154 1.00 0.00 C ATOM 98 CE LYS A 7 59.668 14.340 -6.500 1.00 0.00 C ATOM 99 NZ LYS A 7 61.137 14.196 -6.703 1.00 0.00 N ATOM 0 H LYS A 7 56.954 15.806 -2.889 1.00 0.00 H new ATOM 0 HA LYS A 7 55.348 13.775 -3.937 1.00 0.00 H new ATOM 0 HB2 LYS A 7 58.148 13.759 -2.722 1.00 0.00 H new ATOM 0 HB3 LYS A 7 57.459 12.378 -3.553 1.00 0.00 H new ATOM 0 HG2 LYS A 7 57.165 13.707 -5.621 1.00 0.00 H new ATOM 0 HG3 LYS A 7 57.698 15.162 -4.803 1.00 0.00 H new ATOM 0 HD2 LYS A 7 59.934 14.100 -4.368 1.00 0.00 H new ATOM 0 HD3 LYS A 7 59.401 12.645 -5.186 1.00 0.00 H new ATOM 0 HE2 LYS A 7 59.128 13.845 -7.308 1.00 0.00 H new ATOM 0 HE3 LYS A 7 59.388 15.393 -6.527 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 61.506 15.043 -7.180 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 61.606 14.086 -5.781 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 61.326 13.358 -7.289 1.00 0.00 H new ATOM 113 N HIS A 8 56.425 12.906 -0.939 1.00 0.00 N ATOM 114 CA HIS A 8 56.074 12.149 0.260 1.00 0.00 C ATOM 115 C HIS A 8 55.267 13.017 1.223 1.00 0.00 C ATOM 116 O HIS A 8 55.716 13.314 2.330 1.00 0.00 O ATOM 117 CB HIS A 8 57.344 11.659 0.958 1.00 0.00 C ATOM 118 CG HIS A 8 58.111 10.758 0.030 1.00 0.00 C ATOM 119 ND1 HIS A 8 57.998 10.845 -1.348 1.00 0.00 N ATOM 120 CD2 HIS A 8 59.009 9.746 0.269 1.00 0.00 C ATOM 121 CE1 HIS A 8 58.807 9.912 -1.882 1.00 0.00 C ATOM 122 NE2 HIS A 8 59.447 9.214 -0.941 1.00 0.00 N ATOM 0 H HIS A 8 57.389 13.238 -0.964 1.00 0.00 H new ATOM 0 HA HIS A 8 55.468 11.293 -0.037 1.00 0.00 H new ATOM 0 HB2 HIS A 8 57.962 12.508 1.250 1.00 0.00 H new ATOM 0 HB3 HIS A 8 57.086 11.123 1.871 1.00 0.00 H new ATOM 0 HD2 HIS A 8 59.327 9.414 1.246 1.00 0.00 H new ATOM 0 HE1 HIS A 8 58.924 9.748 -2.943 1.00 0.00 H new ATOM 0 HE2 HIS A 8 60.114 8.454 -1.079 1.00 0.00 H new ATOM 130 N GLY A 9 54.075 13.420 0.793 1.00 0.00 N ATOM 131 CA GLY A 9 53.216 14.251 1.622 1.00 0.00 C ATOM 132 C GLY A 9 51.798 14.307 1.090 1.00 0.00 C ATOM 133 O GLY A 9 50.834 14.253 1.855 1.00 0.00 O ATOM 0 H GLY A 9 53.686 13.185 -0.120 1.00 0.00 H new ATOM 0 HA2 GLY A 9 53.207 13.861 2.640 1.00 0.00 H new ATOM 0 HA3 GLY A 9 53.625 15.260 1.671 1.00 0.00 H new ATOM 137 N ARG A 10 51.670 14.407 -0.234 1.00 0.00 N ATOM 138 CA ARG A 10 50.357 14.462 -0.884 1.00 0.00 C ATOM 139 C ARG A 10 50.032 13.112 -1.505 1.00 0.00 C ATOM 140 O ARG A 10 48.954 12.914 -2.067 1.00 0.00 O ATOM 141 CB ARG A 10 50.357 15.542 -1.971 1.00 0.00 C ATOM 142 CG ARG A 10 50.399 16.926 -1.316 1.00 0.00 C ATOM 143 CD ARG A 10 50.489 18.001 -2.401 1.00 0.00 C ATOM 144 NE ARG A 10 49.397 17.799 -3.395 1.00 0.00 N ATOM 145 CZ ARG A 10 48.167 18.109 -3.088 1.00 0.00 C ATOM 146 NH1 ARG A 10 47.881 18.536 -1.889 1.00 0.00 N ATOM 147 NH2 ARG A 10 47.222 17.990 -3.981 1.00 0.00 N ATOM 0 H ARG A 10 52.459 14.452 -0.879 1.00 0.00 H new ATOM 0 HA ARG A 10 49.602 14.706 -0.137 1.00 0.00 H new ATOM 0 HB2 ARG A 10 51.217 15.412 -2.627 1.00 0.00 H new ATOM 0 HB3 ARG A 10 49.466 15.448 -2.592 1.00 0.00 H new ATOM 0 HG2 ARG A 10 49.507 17.080 -0.709 1.00 0.00 H new ATOM 0 HG3 ARG A 10 51.256 16.997 -0.646 1.00 0.00 H new ATOM 0 HD2 ARG A 10 50.409 18.992 -1.953 1.00 0.00 H new ATOM 0 HD3 ARG A 10 51.459 17.952 -2.896 1.00 0.00 H new ATOM 0 HE ARG A 10 49.611 17.418 -4.317 1.00 0.00 H new ATOM 0 HH11 ARG A 10 48.619 18.628 -1.191 1.00 0.00 H new ATOM 0 HH12 ARG A 10 46.919 18.778 -1.650 1.00 0.00 H new ATOM 0 HH21 ARG A 10 47.445 17.655 -4.918 1.00 0.00 H new ATOM 0 HH22 ARG A 10 46.261 18.232 -3.741 1.00 0.00 H new ATOM 161 N HIS A 11 50.974 12.180 -1.387 1.00 0.00 N ATOM 162 CA HIS A 11 50.795 10.834 -1.924 1.00 0.00 C ATOM 163 C HIS A 11 51.503 9.836 -1.058 1.00 0.00 C ATOM 164 O HIS A 11 52.546 10.129 -0.479 1.00 0.00 O ATOM 165 CB HIS A 11 51.305 10.750 -3.363 1.00 0.00 C ATOM 166 CG HIS A 11 50.450 11.613 -4.250 1.00 0.00 C ATOM 167 ND1 HIS A 11 50.534 12.938 -4.596 1.00 0.00 N flip ATOM 168 CD2 HIS A 11 49.337 11.117 -4.911 1.00 0.00 C flip ATOM 169 CE1 HIS A 11 49.490 13.263 -5.458 1.00 0.00 C flip ATOM 170 NE2 HIS A 11 48.800 12.131 -5.614 1.00 0.00 N flip ATOM 0 H HIS A 11 51.870 12.332 -0.924 1.00 0.00 H new ATOM 0 HA HIS A 11 49.730 10.603 -1.929 1.00 0.00 H new ATOM 0 HB2 HIS A 11 52.344 11.077 -3.412 1.00 0.00 H new ATOM 0 HB3 HIS A 11 51.280 9.717 -3.709 1.00 0.00 H new ATOM 0 HD2 HIS A 11 48.968 10.103 -4.869 1.00 0.00 H new ATOM 0 HE1 HIS A 11 49.283 14.224 -5.904 1.00 0.00 H new ATOM 0 HE2 HIS A 11 47.967 12.045 -6.196 1.00 0.00 H new ATOM 178 N ALA A 12 50.866 8.666 -0.967 1.00 0.00 N ATOM 179 CA ALA A 12 51.314 7.540 -0.152 1.00 0.00 C ATOM 180 C ALA A 12 51.114 7.857 1.298 1.00 0.00 C ATOM 181 O ALA A 12 50.643 7.032 2.076 1.00 0.00 O ATOM 182 CB ALA A 12 52.696 7.350 -0.308 1.00 0.00 C ATOM 0 H ALA A 12 50.001 8.473 -1.473 1.00 0.00 H new ATOM 0 HA ALA A 12 50.749 6.661 -0.462 1.00 0.00 H new ATOM 0 HB1 ALA A 12 53.019 6.508 0.304 1.00 0.00 H new ATOM 0 HB2 ALA A 12 52.919 7.144 -1.355 1.00 0.00 H new ATOM 0 HB3 ALA A 12 53.225 8.250 0.005 1.00 0.00 H new ATOM 188 N ALA A 13 51.241 9.169 1.597 1.00 0.00 N ATOM 189 CA ALA A 13 50.754 9.587 2.855 1.00 0.00 C ATOM 190 C ALA A 13 49.298 9.211 2.579 1.00 0.00 C ATOM 191 O ALA A 13 48.381 9.352 3.388 1.00 0.00 O ATOM 192 CB ALA A 13 50.932 11.085 3.072 1.00 0.00 C ATOM 0 H ALA A 13 51.654 9.888 1.003 1.00 0.00 H new ATOM 0 HA ALA A 13 51.223 9.165 3.744 1.00 0.00 H new ATOM 0 HB1 ALA A 13 50.543 11.359 4.053 1.00 0.00 H new ATOM 0 HB2 ALA A 13 51.991 11.337 3.018 1.00 0.00 H new ATOM 0 HB3 ALA A 13 50.389 11.631 2.301 1.00 0.00 H new ATOM 198 N LYS A 14 49.202 8.631 1.315 1.00 0.00 N ATOM 199 CA LYS A 14 47.965 8.096 0.750 1.00 0.00 C ATOM 200 C LYS A 14 48.054 6.595 0.519 1.00 0.00 C ATOM 201 O LYS A 14 48.997 5.953 0.930 1.00 0.00 O ATOM 202 CB LYS A 14 47.828 8.723 -0.621 1.00 0.00 C ATOM 203 CG LYS A 14 46.398 8.581 -1.216 1.00 0.00 C ATOM 204 CD LYS A 14 46.004 9.857 -1.974 1.00 0.00 C ATOM 205 CE LYS A 14 44.659 9.644 -2.670 1.00 0.00 C ATOM 206 NZ LYS A 14 43.589 9.495 -1.645 1.00 0.00 N ATOM 0 H LYS A 14 50.002 8.540 0.689 1.00 0.00 H new ATOM 0 HA LYS A 14 47.139 8.305 1.430 1.00 0.00 H new ATOM 0 HB2 LYS A 14 48.086 9.780 -0.558 1.00 0.00 H new ATOM 0 HB3 LYS A 14 48.545 8.260 -1.299 1.00 0.00 H new ATOM 0 HG2 LYS A 14 46.361 7.724 -1.889 1.00 0.00 H new ATOM 0 HG3 LYS A 14 45.682 8.390 -0.417 1.00 0.00 H new ATOM 0 HD2 LYS A 14 45.938 10.697 -1.283 1.00 0.00 H new ATOM 0 HD3 LYS A 14 46.770 10.107 -2.708 1.00 0.00 H new ATOM 0 HE2 LYS A 14 44.437 10.488 -3.323 1.00 0.00 H new ATOM 0 HE3 LYS A 14 44.700 8.756 -3.300 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 42.963 8.708 -1.909 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 44.020 9.299 -0.719 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 43.036 10.374 -1.590 1.00 0.00 H new ATOM 220 N HIS A 15 47.051 6.075 -0.200 1.00 0.00 N ATOM 221 CA HIS A 15 46.972 4.656 -0.569 1.00 0.00 C ATOM 222 C HIS A 15 47.538 3.756 0.513 1.00 0.00 C ATOM 223 O HIS A 15 47.857 2.597 0.255 1.00 0.00 O ATOM 224 CB HIS A 15 47.737 4.419 -1.872 1.00 0.00 C ATOM 225 CG HIS A 15 47.144 5.265 -2.965 1.00 0.00 C ATOM 226 ND1 HIS A 15 45.811 5.169 -3.332 1.00 0.00 N ATOM 227 CD2 HIS A 15 47.691 6.225 -3.779 1.00 0.00 C ATOM 228 CE1 HIS A 15 45.601 6.049 -4.327 1.00 0.00 C ATOM 229 NE2 HIS A 15 46.713 6.719 -4.641 1.00 0.00 N ATOM 0 H HIS A 15 46.267 6.630 -0.544 1.00 0.00 H new ATOM 0 HA HIS A 15 45.918 4.408 -0.697 1.00 0.00 H new ATOM 0 HB2 HIS A 15 48.790 4.666 -1.738 1.00 0.00 H new ATOM 0 HB3 HIS A 15 47.689 3.365 -2.147 1.00 0.00 H new ATOM 0 HD2 HIS A 15 48.721 6.548 -3.755 1.00 0.00 H new ATOM 0 HE1 HIS A 15 44.648 6.196 -4.814 1.00 0.00 H new ATOM 0 HE2 HIS A 15 46.823 7.437 -5.357 1.00 0.00 H new ATOM 237 N ILE A 16 47.650 4.302 1.713 1.00 0.00 N ATOM 238 CA ILE A 16 48.172 3.582 2.844 1.00 0.00 C ATOM 239 C ILE A 16 48.266 4.501 4.003 1.00 0.00 C ATOM 240 O ILE A 16 47.778 4.230 5.100 1.00 0.00 O ATOM 241 CB ILE A 16 49.528 2.881 2.524 1.00 0.00 C ATOM 242 CG1 ILE A 16 50.215 2.387 3.812 1.00 0.00 C ATOM 243 CG2 ILE A 16 50.490 3.833 1.768 1.00 0.00 C ATOM 244 CD1 ILE A 16 49.290 1.420 4.558 1.00 0.00 C ATOM 0 H ILE A 16 47.378 5.262 1.922 1.00 0.00 H new ATOM 0 HA ILE A 16 47.485 2.774 3.096 1.00 0.00 H new ATOM 0 HB ILE A 16 49.301 2.026 1.887 1.00 0.00 H new ATOM 0 HG12 ILE A 16 51.153 1.890 3.566 1.00 0.00 H new ATOM 0 HG13 ILE A 16 50.461 3.235 4.451 1.00 0.00 H new ATOM 0 HG21 ILE A 16 51.426 3.314 1.560 1.00 0.00 H new ATOM 0 HG22 ILE A 16 50.031 4.144 0.830 1.00 0.00 H new ATOM 0 HG23 ILE A 16 50.690 4.711 2.382 1.00 0.00 H new ATOM 0 HD11 ILE A 16 49.782 1.075 5.467 1.00 0.00 H new ATOM 0 HD12 ILE A 16 48.363 1.931 4.818 1.00 0.00 H new ATOM 0 HD13 ILE A 16 49.066 0.565 3.920 1.00 0.00 H new ATOM 256 N GLY A 17 48.789 5.623 3.712 1.00 0.00 N ATOM 257 CA GLY A 17 48.847 6.666 4.685 1.00 0.00 C ATOM 258 C GLY A 17 47.437 7.180 4.812 1.00 0.00 C ATOM 259 O GLY A 17 47.086 7.873 5.767 1.00 0.00 O ATOM 0 H GLY A 17 49.190 5.857 2.804 1.00 0.00 H new ATOM 0 HA2 GLY A 17 49.215 6.291 5.640 1.00 0.00 H new ATOM 0 HA3 GLY A 17 49.526 7.458 4.370 1.00 0.00 H new ATOM 263 N HIS A 18 46.602 6.782 3.823 1.00 0.00 N ATOM 264 CA HIS A 18 45.186 7.160 3.822 1.00 0.00 C ATOM 265 C HIS A 18 44.374 6.076 4.539 1.00 0.00 C ATOM 266 O HIS A 18 43.543 6.387 5.388 1.00 0.00 O ATOM 267 CB HIS A 18 44.670 7.331 2.366 1.00 0.00 C ATOM 268 CG HIS A 18 44.619 8.793 1.985 1.00 0.00 C ATOM 269 ND1 HIS A 18 43.802 9.487 1.125 1.00 0.00 N flip ATOM 270 CD2 HIS A 18 45.489 9.729 2.521 1.00 0.00 C flip ATOM 271 CE1 HIS A 18 44.160 10.832 1.127 1.00 0.00 C flip ATOM 272 NE2 HIS A 18 45.180 10.923 1.984 1.00 0.00 N flip ATOM 0 H HIS A 18 46.888 6.208 3.030 1.00 0.00 H new ATOM 0 HA HIS A 18 45.070 8.111 4.343 1.00 0.00 H new ATOM 0 HB2 HIS A 18 45.323 6.793 1.678 1.00 0.00 H new ATOM 0 HB3 HIS A 18 43.677 6.891 2.273 1.00 0.00 H new ATOM 0 HD2 HIS A 18 46.272 9.535 3.239 1.00 0.00 H new ATOM 0 HE1 HIS A 18 43.709 11.631 0.557 1.00 0.00 H new ATOM 0 HE2 HIS A 18 45.666 11.792 2.205 1.00 0.00 H new ATOM 280 N ALA A 19 44.624 4.806 4.188 1.00 0.00 N ATOM 281 CA ALA A 19 43.901 3.688 4.807 1.00 0.00 C ATOM 282 C ALA A 19 44.139 2.404 4.013 1.00 0.00 C ATOM 283 O ALA A 19 43.445 1.409 4.214 1.00 0.00 O ATOM 284 CB ALA A 19 42.393 3.991 4.864 1.00 0.00 C ATOM 0 H ALA A 19 45.313 4.530 3.488 1.00 0.00 H new ATOM 0 HA ALA A 19 44.274 3.555 5.823 1.00 0.00 H new ATOM 0 HB1 ALA A 19 41.871 3.153 5.325 1.00 0.00 H new ATOM 0 HB2 ALA A 19 42.225 4.892 5.454 1.00 0.00 H new ATOM 0 HB3 ALA A 19 42.014 4.143 3.853 1.00 0.00 H new ATOM 290 N ALA A 20 45.105 2.438 3.104 1.00 0.00 N ATOM 291 CA ALA A 20 45.402 1.273 2.279 1.00 0.00 C ATOM 292 C ALA A 20 44.180 0.923 1.440 1.00 0.00 C ATOM 293 O ALA A 20 44.142 -0.107 0.767 1.00 0.00 O ATOM 294 CB ALA A 20 45.806 0.094 3.158 1.00 0.00 C ATOM 0 H ALA A 20 45.692 3.252 2.920 1.00 0.00 H new ATOM 0 HA ALA A 20 46.235 1.502 1.614 1.00 0.00 H new ATOM 0 HB1 ALA A 20 46.025 -0.770 2.530 1.00 0.00 H new ATOM 0 HB2 ALA A 20 46.692 0.357 3.735 1.00 0.00 H new ATOM 0 HB3 ALA A 20 44.990 -0.150 3.838 1.00 0.00 H new ATOM 300 N VAL A 21 43.181 1.802 1.497 1.00 0.00 N ATOM 301 CA VAL A 21 41.935 1.620 0.754 1.00 0.00 C ATOM 302 C VAL A 21 41.414 2.977 0.294 1.00 0.00 C ATOM 303 O VAL A 21 40.472 3.046 -0.492 1.00 0.00 O ATOM 304 CB VAL A 21 40.864 0.952 1.643 1.00 0.00 C ATOM 305 CG1 VAL A 21 39.593 0.674 0.821 1.00 0.00 C ATOM 306 CG2 VAL A 21 41.420 -0.364 2.202 1.00 0.00 C ATOM 0 H VAL A 21 43.211 2.655 2.055 1.00 0.00 H new ATOM 0 HA VAL A 21 42.136 0.981 -0.106 1.00 0.00 H new ATOM 0 HB VAL A 21 40.610 1.620 2.466 1.00 0.00 H new ATOM 0 HG11 VAL A 21 38.844 0.203 1.457 1.00 0.00 H new ATOM 0 HG12 VAL A 21 39.199 1.613 0.431 1.00 0.00 H new ATOM 0 HG13 VAL A 21 39.834 0.009 -0.009 1.00 0.00 H new ATOM 0 HG21 VAL A 21 40.667 -0.839 2.831 1.00 0.00 H new ATOM 0 HG22 VAL A 21 41.677 -1.029 1.378 1.00 0.00 H new ATOM 0 HG23 VAL A 21 42.311 -0.160 2.795 1.00 0.00 H new ATOM 316 N ASN A 22 42.055 4.040 0.811 1.00 0.00 N ATOM 317 CA ASN A 22 41.714 5.447 0.505 1.00 0.00 C ATOM 318 C ASN A 22 40.987 6.078 1.688 1.00 0.00 C ATOM 319 O ASN A 22 41.171 7.257 1.989 1.00 0.00 O ATOM 320 CB ASN A 22 40.840 5.593 -0.752 1.00 0.00 C ATOM 321 CG ASN A 22 40.810 7.061 -1.189 1.00 0.00 C ATOM 322 OD1 ASN A 22 41.244 7.385 -2.377 1.00 0.00 O flip ATOM 323 ND2 ASN A 22 40.389 7.921 -0.441 1.00 0.00 N flip ATOM 0 H ASN A 22 42.835 3.948 1.462 1.00 0.00 H new ATOM 0 HA ASN A 22 42.657 5.959 0.314 1.00 0.00 H new ATOM 0 HB2 ASN A 22 41.235 4.972 -1.556 1.00 0.00 H new ATOM 0 HB3 ASN A 22 39.828 5.243 -0.546 1.00 0.00 H new ATOM 0 HD21 ASN A 22 40.050 7.668 0.487 1.00 0.00 H new ATOM 0 HD22 ASN A 22 40.375 8.896 -0.741 1.00 0.00 H new ATOM 330 N HIS A 23 40.159 5.281 2.351 1.00 0.00 N ATOM 331 CA HIS A 23 39.402 5.763 3.501 1.00 0.00 C ATOM 332 C HIS A 23 38.664 4.605 4.174 1.00 0.00 C ATOM 333 O HIS A 23 39.250 3.856 4.955 1.00 0.00 O ATOM 334 CB HIS A 23 38.405 6.840 3.054 1.00 0.00 C ATOM 335 CG HIS A 23 37.730 6.406 1.781 1.00 0.00 C ATOM 336 ND1 HIS A 23 37.892 5.133 1.256 1.00 0.00 N ATOM 337 CD2 HIS A 23 36.888 7.063 0.918 1.00 0.00 C ATOM 338 CE1 HIS A 23 37.163 5.063 0.128 1.00 0.00 C ATOM 339 NE2 HIS A 23 36.532 6.214 -0.125 1.00 0.00 N ATOM 0 H HIS A 23 39.994 4.303 2.115 1.00 0.00 H new ATOM 0 HA HIS A 23 40.094 6.198 4.222 1.00 0.00 H new ATOM 0 HB2 HIS A 23 37.661 7.007 3.833 1.00 0.00 H new ATOM 0 HB3 HIS A 23 38.922 7.787 2.899 1.00 0.00 H new ATOM 0 HD2 HIS A 23 36.553 8.083 1.032 1.00 0.00 H new ATOM 0 HE1 HIS A 23 37.096 4.185 -0.497 1.00 0.00 H new ATOM 0 HE2 HIS A 23 35.921 6.425 -0.914 1.00 0.00 H new ATOM 347 N TYR A 24 37.378 4.466 3.869 1.00 0.00 N ATOM 348 CA TYR A 24 36.577 3.397 4.454 1.00 0.00 C ATOM 349 C TYR A 24 36.643 3.454 5.976 1.00 0.00 C ATOM 350 O TYR A 24 36.201 2.533 6.663 1.00 0.00 O ATOM 351 CB TYR A 24 37.085 2.038 3.966 1.00 0.00 C ATOM 352 CG TYR A 24 36.129 0.952 4.410 1.00 0.00 C ATOM 353 CD1 TYR A 24 36.447 0.132 5.516 1.00 0.00 C ATOM 354 CD2 TYR A 24 34.916 0.756 3.714 1.00 0.00 C ATOM 355 CE1 TYR A 24 35.553 -0.881 5.925 1.00 0.00 C ATOM 356 CE2 TYR A 24 34.022 -0.257 4.123 1.00 0.00 C ATOM 357 CZ TYR A 24 34.340 -1.075 5.229 1.00 0.00 C ATOM 358 OH TYR A 24 33.533 -2.151 5.541 1.00 0.00 O ATOM 0 H TYR A 24 36.872 5.074 3.226 1.00 0.00 H new ATOM 0 HA TYR A 24 35.541 3.529 4.142 1.00 0.00 H new ATOM 0 HB2 TYR A 24 37.171 2.039 2.879 1.00 0.00 H new ATOM 0 HB3 TYR A 24 38.081 1.846 4.365 1.00 0.00 H new ATOM 0 HD1 TYR A 24 37.375 0.280 6.049 1.00 0.00 H new ATOM 0 HD2 TYR A 24 34.672 1.382 2.868 1.00 0.00 H new ATOM 0 HE1 TYR A 24 35.797 -1.508 6.770 1.00 0.00 H new ATOM 0 HE2 TYR A 24 33.095 -0.406 3.590 1.00 0.00 H new ATOM 0 HH TYR A 24 32.736 -2.138 4.971 1.00 0.00 H new ATOM 368 N LEU A 25 37.199 4.544 6.496 1.00 0.00 N ATOM 369 CA LEU A 25 37.320 4.716 7.940 1.00 0.00 C ATOM 370 C LEU A 25 38.292 3.684 8.512 1.00 0.00 C ATOM 371 O LEU A 25 39.440 3.590 8.078 1.00 0.00 O ATOM 372 CB LEU A 25 35.930 4.571 8.594 1.00 0.00 C ATOM 373 CG LEU A 25 35.864 5.354 9.914 1.00 0.00 C ATOM 374 CD1 LEU A 25 34.506 5.112 10.578 1.00 0.00 C ATOM 375 CD2 LEU A 25 36.987 4.894 10.856 1.00 0.00 C ATOM 0 H LEU A 25 37.571 5.317 5.944 1.00 0.00 H new ATOM 0 HA LEU A 25 37.710 5.711 8.155 1.00 0.00 H new ATOM 0 HB2 LEU A 25 35.162 4.935 7.911 1.00 0.00 H new ATOM 0 HB3 LEU A 25 35.718 3.518 8.780 1.00 0.00 H new ATOM 0 HG LEU A 25 35.988 6.417 9.708 1.00 0.00 H new ATOM 0 HD11 LEU A 25 34.455 5.666 11.515 1.00 0.00 H new ATOM 0 HD12 LEU A 25 33.711 5.450 9.913 1.00 0.00 H new ATOM 0 HD13 LEU A 25 34.384 4.048 10.779 1.00 0.00 H new ATOM 0 HD21 LEU A 25 36.932 5.455 11.789 1.00 0.00 H new ATOM 0 HD22 LEU A 25 36.874 3.830 11.065 1.00 0.00 H new ATOM 0 HD23 LEU A 25 37.953 5.070 10.383 1.00 0.00 H new TER 387 LEU A 25