USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 233 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 Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.083) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc=0.000638 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS : no HD1:sc= -0.495 X(o=-0.49,f=0.0011) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot 46:sc= 0.0719 USER MOD ----------------------------------------------------------------- ATOM 27 N CYS A 3 3.975 -2.060 -4.595 1.00 72.21 N ATOM 28 CA CYS A 3 5.202 -2.142 -5.380 1.00 23.32 C ATOM 29 C CYS A 3 6.379 -2.567 -4.506 1.00 52.45 C ATOM 30 O CYS A 3 6.313 -2.491 -3.279 1.00 31.55 O ATOM 31 CB CYS A 3 5.501 -0.795 -6.039 1.00 3.33 C ATOM 32 SG CYS A 3 5.215 0.642 -4.957 1.00 44.42 S ATOM 0 HA CYS A 3 5.059 -2.894 -6.156 1.00 23.32 H new ATOM 0 HB2 CYS A 3 6.540 -0.787 -6.369 1.00 3.33 H new ATOM 0 HB3 CYS A 3 4.882 -0.694 -6.931 1.00 3.33 H new ATOM 37 N ARG A 4 7.454 -3.013 -5.148 1.00 40.53 N ATOM 38 CA ARG A 4 8.645 -3.450 -4.430 1.00 34.14 C ATOM 39 C ARG A 4 9.487 -2.254 -3.995 1.00 32.42 C ATOM 40 O ARG A 4 9.817 -1.387 -4.804 1.00 71.00 O ATOM 41 CB ARG A 4 9.481 -4.384 -5.307 1.00 55.34 C ATOM 42 CG ARG A 4 8.654 -5.406 -6.069 1.00 2.03 C ATOM 43 CD ARG A 4 9.516 -6.229 -7.013 1.00 4.40 C ATOM 44 NE ARG A 4 9.777 -7.567 -6.490 1.00 40.22 N ATOM 45 CZ ARG A 4 8.852 -8.517 -6.407 1.00 0.30 C ATOM 46 NH1 ARG A 4 7.612 -8.277 -6.811 1.00 63.31 N1+ ATOM 47 NH2 ARG A 4 9.166 -9.710 -5.919 1.00 72.40 N ATOM 0 H ARG A 4 7.524 -3.081 -6.163 1.00 40.53 H new ATOM 0 HA ARG A 4 8.324 -3.990 -3.539 1.00 34.14 H new ATOM 0 HB2 ARG A 4 10.051 -3.787 -6.019 1.00 55.34 H new ATOM 0 HB3 ARG A 4 10.203 -4.908 -4.680 1.00 55.34 H new ATOM 0 HG2 ARG A 4 8.151 -6.068 -5.364 1.00 2.03 H new ATOM 0 HG3 ARG A 4 7.876 -4.896 -6.637 1.00 2.03 H new ATOM 0 HD2 ARG A 4 9.020 -6.308 -7.980 1.00 4.40 H new ATOM 0 HD3 ARG A 4 10.462 -5.715 -7.181 1.00 4.40 H new ATOM 0 HE ARG A 4 10.721 -7.784 -6.171 1.00 40.22 H new ATOM 0 HH11 ARG A 4 7.366 -7.361 -7.187 1.00 63.31 H new ATOM 0 HH12 ARG A 4 6.904 -9.008 -6.746 1.00 63.31 H new ATOM 0 HH21 ARG A 4 10.119 -9.899 -5.607 1.00 72.40 H new ATOM 0 HH22 ARG A 4 8.455 -10.438 -5.856 1.00 72.40 H new ATOM 61 N TYR A 5 9.831 -2.215 -2.713 1.00 12.35 N ATOM 62 CA TYR A 5 10.632 -1.124 -2.169 1.00 0.42 C ATOM 63 C TYR A 5 11.978 -1.030 -2.882 1.00 21.55 C ATOM 64 O TYR A 5 12.342 -1.906 -3.667 1.00 40.25 O ATOM 65 CB TYR A 5 10.850 -1.322 -0.668 1.00 44.45 C ATOM 66 CG TYR A 5 9.909 -0.510 0.192 1.00 32.11 C ATOM 67 CD1 TYR A 5 8.983 -1.131 1.021 1.00 2.41 C ATOM 68 CD2 TYR A 5 9.944 0.879 0.175 1.00 54.34 C ATOM 69 CE1 TYR A 5 8.120 -0.394 1.809 1.00 64.52 C ATOM 70 CE2 TYR A 5 9.087 1.625 0.961 1.00 50.21 C ATOM 71 CZ TYR A 5 8.177 0.984 1.775 1.00 45.44 C ATOM 72 OH TYR A 5 7.320 1.724 2.558 1.00 23.13 O ATOM 0 H TYR A 5 9.568 -2.926 -2.031 1.00 12.35 H new ATOM 0 HA TYR A 5 10.089 -0.193 -2.330 1.00 0.42 H new ATOM 0 HB2 TYR A 5 10.728 -2.378 -0.428 1.00 44.45 H new ATOM 0 HB3 TYR A 5 11.877 -1.055 -0.420 1.00 44.45 H new ATOM 0 HD1 TYR A 5 8.937 -2.210 1.050 1.00 2.41 H new ATOM 0 HD2 TYR A 5 10.653 1.384 -0.464 1.00 54.34 H new ATOM 0 HE1 TYR A 5 7.406 -0.893 2.447 1.00 64.52 H new ATOM 0 HE2 TYR A 5 9.130 2.704 0.938 1.00 50.21 H new ATOM 0 HH TYR A 5 7.491 2.679 2.418 1.00 23.13 H new ATOM 82 N LEU A 6 12.714 0.040 -2.601 1.00 32.24 N ATOM 83 CA LEU A 6 14.022 0.251 -3.213 1.00 72.41 C ATOM 84 C LEU A 6 14.830 -1.043 -3.232 1.00 64.43 C ATOM 85 O LEU A 6 14.859 -1.783 -2.248 1.00 61.20 O ATOM 86 CB LEU A 6 14.792 1.336 -2.457 1.00 2.51 C ATOM 87 CG LEU A 6 15.894 2.047 -3.243 1.00 43.01 C ATOM 88 CD1 LEU A 6 15.343 3.286 -3.932 1.00 54.24 C ATOM 89 CD2 LEU A 6 17.050 2.415 -2.325 1.00 52.12 C ATOM 0 H LEU A 6 12.428 0.775 -1.954 1.00 32.24 H new ATOM 0 HA LEU A 6 13.866 0.575 -4.242 1.00 72.41 H new ATOM 0 HB2 LEU A 6 14.080 2.085 -2.110 1.00 2.51 H new ATOM 0 HB3 LEU A 6 15.238 0.886 -1.570 1.00 2.51 H new ATOM 0 HG LEU A 6 16.266 1.366 -4.008 1.00 43.01 H new ATOM 0 HD11 LEU A 6 16.141 3.779 -4.487 1.00 54.24 H new ATOM 0 HD12 LEU A 6 14.548 2.997 -4.620 1.00 54.24 H new ATOM 0 HD13 LEU A 6 14.944 3.971 -3.184 1.00 54.24 H new ATOM 0 HD21 LEU A 6 17.825 2.920 -2.901 1.00 52.12 H new ATOM 0 HD22 LEU A 6 16.692 3.079 -1.538 1.00 52.12 H new ATOM 0 HD23 LEU A 6 17.462 1.510 -1.878 1.00 52.12 H new ATOM 101 N PHE A 7 15.486 -1.308 -4.357 1.00 41.05 N ATOM 102 CA PHE A 7 16.295 -2.512 -4.503 1.00 52.12 C ATOM 103 C PHE A 7 15.445 -3.765 -4.319 1.00 40.21 C ATOM 104 O PHE A 7 15.859 -4.718 -3.660 1.00 5.32 O ATOM 105 CB PHE A 7 17.443 -2.507 -3.491 1.00 60.43 C ATOM 106 CG PHE A 7 18.563 -1.576 -3.859 1.00 11.30 C ATOM 107 CD1 PHE A 7 18.663 -0.325 -3.271 1.00 13.42 C ATOM 108 CD2 PHE A 7 19.514 -1.951 -4.794 1.00 31.42 C ATOM 109 CE1 PHE A 7 19.693 0.534 -3.607 1.00 3.14 C ATOM 110 CE2 PHE A 7 20.546 -1.096 -5.134 1.00 13.15 C ATOM 111 CZ PHE A 7 20.635 0.148 -4.540 1.00 61.30 C ATOM 0 H PHE A 7 15.473 -0.706 -5.180 1.00 41.05 H new ATOM 0 HA PHE A 7 16.709 -2.521 -5.511 1.00 52.12 H new ATOM 0 HB2 PHE A 7 17.053 -2.225 -2.513 1.00 60.43 H new ATOM 0 HB3 PHE A 7 17.838 -3.518 -3.397 1.00 60.43 H new ATOM 0 HD1 PHE A 7 17.928 -0.018 -2.542 1.00 13.42 H new ATOM 0 HD2 PHE A 7 19.449 -2.922 -5.262 1.00 31.42 H new ATOM 0 HE1 PHE A 7 19.761 1.506 -3.140 1.00 3.14 H new ATOM 0 HE2 PHE A 7 21.282 -1.400 -5.863 1.00 13.15 H new ATOM 0 HZ PHE A 7 21.440 0.818 -4.805 1.00 61.30 H new ATOM 121 N GLY A 8 14.252 -3.756 -4.905 1.00 5.35 N ATOM 122 CA GLY A 8 13.361 -4.896 -4.794 1.00 71.54 C ATOM 123 C GLY A 8 13.660 -5.968 -5.822 1.00 51.24 C ATOM 124 O GLY A 8 12.950 -6.969 -5.911 1.00 35.43 O ATOM 0 H GLY A 8 13.886 -2.979 -5.455 1.00 5.35 H new ATOM 0 HA2 GLY A 8 13.444 -5.322 -3.794 1.00 71.54 H new ATOM 0 HA3 GLY A 8 12.331 -4.561 -4.913 1.00 71.54 H new ATOM 128 N GLY A 9 14.715 -5.758 -6.605 1.00 52.05 N ATOM 129 CA GLY A 9 15.086 -6.723 -7.624 1.00 44.25 C ATOM 130 C GLY A 9 14.042 -6.843 -8.716 1.00 50.22 C ATOM 131 O GLY A 9 13.606 -7.945 -9.050 1.00 4.32 O ATOM 0 H GLY A 9 15.319 -4.937 -6.552 1.00 52.05 H new ATOM 0 HA2 GLY A 9 16.038 -6.431 -8.067 1.00 44.25 H new ATOM 0 HA3 GLY A 9 15.235 -7.698 -7.160 1.00 44.25 H new ATOM 135 N CYS A 10 13.638 -5.707 -9.274 1.00 42.55 N ATOM 136 CA CYS A 10 12.637 -5.688 -10.333 1.00 13.14 C ATOM 137 C CYS A 10 13.283 -5.922 -11.696 1.00 3.32 C ATOM 138 O CYS A 10 14.501 -6.065 -11.802 1.00 4.52 O ATOM 139 CB CYS A 10 11.889 -4.354 -10.333 1.00 72.22 C ATOM 140 SG CYS A 10 12.872 -2.950 -10.950 1.00 32.34 S ATOM 0 H CYS A 10 13.989 -4.787 -9.010 1.00 42.55 H new ATOM 0 HA CYS A 10 11.928 -6.494 -10.143 1.00 13.14 H new ATOM 0 HB2 CYS A 10 10.992 -4.453 -10.945 1.00 72.22 H new ATOM 0 HB3 CYS A 10 11.559 -4.134 -9.317 1.00 72.22 H new ATOM 145 N LYS A 11 12.458 -5.958 -12.737 1.00 62.05 N ATOM 146 CA LYS A 11 12.947 -6.172 -14.094 1.00 32.33 C ATOM 147 C LYS A 11 12.378 -5.128 -15.049 1.00 12.44 C ATOM 148 O LYS A 11 13.069 -4.654 -15.952 1.00 12.21 O ATOM 149 CB LYS A 11 12.574 -7.576 -14.577 1.00 32.25 C ATOM 150 CG LYS A 11 13.133 -8.687 -13.705 1.00 34.31 C ATOM 151 CD LYS A 11 13.348 -9.965 -14.499 1.00 51.32 C ATOM 152 CE LYS A 11 12.032 -10.540 -14.997 1.00 2.34 C ATOM 153 NZ LYS A 11 11.205 -11.078 -13.882 1.00 12.24 N1+ ATOM 0 H LYS A 11 11.447 -5.842 -12.667 1.00 62.05 H new ATOM 0 HA LYS A 11 14.033 -6.074 -14.081 1.00 32.33 H new ATOM 0 HB2 LYS A 11 11.488 -7.663 -14.610 1.00 32.25 H new ATOM 0 HB3 LYS A 11 12.936 -7.709 -15.597 1.00 32.25 H new ATOM 0 HG2 LYS A 11 14.078 -8.366 -13.267 1.00 34.31 H new ATOM 0 HG3 LYS A 11 12.449 -8.882 -12.879 1.00 34.31 H new ATOM 0 HD2 LYS A 11 14.002 -9.762 -15.347 1.00 51.32 H new ATOM 0 HD3 LYS A 11 13.855 -10.701 -13.875 1.00 51.32 H new ATOM 0 HE2 LYS A 11 11.473 -9.766 -15.523 1.00 2.34 H new ATOM 0 HE3 LYS A 11 12.232 -11.334 -15.717 1.00 2.34 H new ATOM 0 HZ1 LYS A 11 10.391 -11.595 -14.272 1.00 12.24 H new ATOM 0 HZ2 LYS A 11 11.780 -11.723 -13.303 1.00 12.24 H new ATOM 0 HZ3 LYS A 11 10.865 -10.292 -13.291 1.00 12.24 H new ATOM 167 N THR A 12 11.114 -4.770 -14.842 1.00 33.34 N ATOM 168 CA THR A 12 10.453 -3.781 -15.684 1.00 74.44 C ATOM 169 C THR A 12 9.708 -2.752 -14.842 1.00 61.32 C ATOM 170 O THR A 12 9.440 -2.977 -13.661 1.00 33.41 O ATOM 171 CB THR A 12 9.461 -4.445 -16.658 1.00 12.12 C ATOM 172 OG1 THR A 12 8.739 -5.484 -15.989 1.00 74.21 O ATOM 173 CG2 THR A 12 10.190 -5.021 -17.863 1.00 74.35 C ATOM 0 H THR A 12 10.528 -5.150 -14.099 1.00 33.34 H new ATOM 0 HA THR A 12 11.234 -3.281 -16.257 1.00 74.44 H new ATOM 0 HB THR A 12 8.762 -3.684 -17.006 1.00 12.12 H new ATOM 0 HG1 THR A 12 8.109 -5.900 -16.614 1.00 74.21 H new ATOM 0 HG21 THR A 12 9.469 -5.485 -18.537 1.00 74.35 H new ATOM 0 HG22 THR A 12 10.715 -4.222 -18.387 1.00 74.35 H new ATOM 0 HG23 THR A 12 10.909 -5.770 -17.530 1.00 74.35 H new ATOM 181 N THR A 13 9.373 -1.621 -15.456 1.00 12.45 N ATOM 182 CA THR A 13 8.659 -0.557 -14.762 1.00 60.12 C ATOM 183 C THR A 13 7.341 -1.063 -14.187 1.00 14.34 C ATOM 184 O THR A 13 6.905 -0.620 -13.125 1.00 4.41 O ATOM 185 CB THR A 13 8.375 0.632 -15.698 1.00 4.15 C ATOM 186 OG1 THR A 13 9.535 0.924 -16.486 1.00 13.34 O ATOM 187 CG2 THR A 13 7.973 1.865 -14.902 1.00 74.33 C ATOM 0 H THR A 13 9.585 -1.419 -16.433 1.00 12.45 H new ATOM 0 HA THR A 13 9.303 -0.223 -13.948 1.00 60.12 H new ATOM 0 HB THR A 13 7.549 0.358 -16.355 1.00 4.15 H new ATOM 0 HG1 THR A 13 9.345 1.680 -17.080 1.00 13.34 H new ATOM 0 HG21 THR A 13 7.778 2.691 -15.585 1.00 74.33 H new ATOM 0 HG22 THR A 13 7.073 1.649 -14.327 1.00 74.33 H new ATOM 0 HG23 THR A 13 8.780 2.139 -14.223 1.00 74.33 H new ATOM 195 N ALA A 14 6.711 -1.994 -14.896 1.00 74.14 N ATOM 196 CA ALA A 14 5.444 -2.563 -14.454 1.00 31.12 C ATOM 197 C ALA A 14 5.601 -3.286 -13.121 1.00 2.23 C ATOM 198 O ALA A 14 4.643 -3.418 -12.359 1.00 20.44 O ATOM 199 CB ALA A 14 4.894 -3.511 -15.510 1.00 54.25 C ATOM 0 H ALA A 14 7.057 -2.370 -15.779 1.00 74.14 H new ATOM 0 HA ALA A 14 4.737 -1.745 -14.312 1.00 31.12 H new ATOM 0 HB1 ALA A 14 3.948 -3.929 -15.167 1.00 54.25 H new ATOM 0 HB2 ALA A 14 4.734 -2.966 -16.440 1.00 54.25 H new ATOM 0 HB3 ALA A 14 5.606 -4.318 -15.681 1.00 54.25 H new ATOM 205 N ASP A 15 6.814 -3.753 -12.846 1.00 51.31 N ATOM 206 CA ASP A 15 7.096 -4.463 -11.604 1.00 42.14 C ATOM 207 C ASP A 15 6.970 -3.530 -10.404 1.00 72.54 C ATOM 208 O ASP A 15 6.653 -3.965 -9.297 1.00 75.32 O ATOM 209 CB ASP A 15 8.499 -5.071 -11.647 1.00 54.21 C ATOM 210 CG ASP A 15 8.659 -6.080 -12.768 1.00 61.12 C ATOM 211 OD1 ASP A 15 9.774 -6.619 -12.928 1.00 31.22 O ATOM 212 OD2 ASP A 15 7.668 -6.332 -13.485 1.00 3.21 O1- ATOM 0 H ASP A 15 7.617 -3.653 -13.466 1.00 51.31 H new ATOM 0 HA ASP A 15 6.364 -5.264 -11.498 1.00 42.14 H new ATOM 0 HB2 ASP A 15 9.233 -4.275 -11.771 1.00 54.21 H new ATOM 0 HB3 ASP A 15 8.712 -5.555 -10.694 1.00 54.21 H new ATOM 217 N CYS A 16 7.221 -2.245 -10.631 1.00 35.42 N ATOM 218 CA CYS A 16 7.137 -1.250 -9.569 1.00 2.32 C ATOM 219 C CYS A 16 5.975 -0.291 -9.813 1.00 74.44 C ATOM 220 O CYS A 16 5.333 -0.330 -10.863 1.00 24.54 O ATOM 221 CB CYS A 16 8.447 -0.466 -9.471 1.00 62.30 C ATOM 222 SG CYS A 16 9.942 -1.491 -9.659 1.00 35.11 S ATOM 0 H CYS A 16 7.484 -1.868 -11.542 1.00 35.42 H new ATOM 0 HA CYS A 16 6.963 -1.773 -8.629 1.00 2.32 H new ATOM 0 HB2 CYS A 16 8.452 0.309 -10.237 1.00 62.30 H new ATOM 0 HB3 CYS A 16 8.485 0.039 -8.506 1.00 62.30 H new ATOM 227 N CYS A 17 5.710 0.570 -8.836 1.00 13.54 N ATOM 228 CA CYS A 17 4.627 1.540 -8.943 1.00 70.01 C ATOM 229 C CYS A 17 5.137 2.866 -9.500 1.00 72.34 C ATOM 230 O CYS A 17 6.341 3.063 -9.661 1.00 23.21 O ATOM 231 CB CYS A 17 3.978 1.764 -7.576 1.00 42.31 C ATOM 232 SG CYS A 17 5.145 2.280 -6.275 1.00 12.11 S ATOM 0 H CYS A 17 6.231 0.616 -7.960 1.00 13.54 H new ATOM 0 HA CYS A 17 3.882 1.140 -9.630 1.00 70.01 H new ATOM 0 HB2 CYS A 17 3.201 2.522 -7.674 1.00 42.31 H new ATOM 0 HB3 CYS A 17 3.486 0.843 -7.264 1.00 42.31 H new ATOM 237 N LYS A 18 4.211 3.773 -9.792 1.00 24.14 N ATOM 238 CA LYS A 18 4.564 5.082 -10.329 1.00 34.03 C ATOM 239 C LYS A 18 5.628 5.755 -9.467 1.00 73.31 C ATOM 240 O LYS A 18 6.587 6.329 -9.982 1.00 12.41 O ATOM 241 CB LYS A 18 3.323 5.973 -10.415 1.00 30.01 C ATOM 242 CG LYS A 18 2.573 6.099 -9.100 1.00 32.43 C ATOM 243 CD LYS A 18 1.151 6.591 -9.314 1.00 21.22 C ATOM 244 CE LYS A 18 0.619 7.311 -8.084 1.00 4.12 C ATOM 245 NZ LYS A 18 -0.562 8.159 -8.405 1.00 52.51 N1+ ATOM 0 H LYS A 18 3.210 3.625 -9.666 1.00 24.14 H new ATOM 0 HA LYS A 18 4.970 4.938 -11.330 1.00 34.03 H new ATOM 0 HB2 LYS A 18 3.622 6.966 -10.750 1.00 30.01 H new ATOM 0 HB3 LYS A 18 2.649 5.571 -11.171 1.00 30.01 H new ATOM 0 HG2 LYS A 18 2.553 5.132 -8.598 1.00 32.43 H new ATOM 0 HG3 LYS A 18 3.103 6.789 -8.443 1.00 32.43 H new ATOM 0 HD2 LYS A 18 1.123 7.264 -10.171 1.00 21.22 H new ATOM 0 HD3 LYS A 18 0.504 5.746 -9.550 1.00 21.22 H new ATOM 0 HE2 LYS A 18 0.345 6.579 -7.325 1.00 4.12 H new ATOM 0 HE3 LYS A 18 1.407 7.932 -7.658 1.00 4.12 H new ATOM 0 HZ1 LYS A 18 -0.895 8.633 -7.541 1.00 52.51 H new ATOM 0 HZ2 LYS A 18 -0.294 8.874 -9.111 1.00 52.51 H new ATOM 0 HZ3 LYS A 18 -1.323 7.563 -8.788 1.00 52.51 H new ATOM 259 N HIS A 19 5.451 5.680 -8.151 1.00 24.55 N ATOM 260 CA HIS A 19 6.397 6.280 -7.217 1.00 30.43 C ATOM 261 C HIS A 19 7.819 5.808 -7.505 1.00 24.03 C ATOM 262 O HIS A 19 8.784 6.541 -7.287 1.00 24.22 O ATOM 263 CB HIS A 19 6.014 5.936 -5.778 1.00 23.21 C ATOM 264 CG HIS A 19 4.663 6.444 -5.380 1.00 60.12 C ATOM 265 ND1 HIS A 19 4.482 7.499 -4.510 1.00 2.41 N ATOM 266 CD2 HIS A 19 3.423 6.038 -5.739 1.00 4.12 C ATOM 267 CE1 HIS A 19 3.189 7.718 -4.350 1.00 25.42 C ATOM 268 NE2 HIS A 19 2.524 6.845 -5.085 1.00 51.34 N ATOM 0 H HIS A 19 4.662 5.210 -7.708 1.00 24.55 H new ATOM 0 HA HIS A 19 6.359 7.362 -7.346 1.00 30.43 H new ATOM 0 HB2 HIS A 19 6.037 4.853 -5.654 1.00 23.21 H new ATOM 0 HB3 HIS A 19 6.762 6.351 -5.103 1.00 23.21 H new ATOM 0 HD2 HIS A 19 3.184 5.230 -6.414 1.00 4.12 H new ATOM 0 HE1 HIS A 19 2.750 8.481 -3.724 1.00 25.42 H new ATOM 0 HE2 HIS A 19 1.508 6.781 -5.156 1.00 51.34 H new ATOM 276 N LEU A 20 7.941 4.579 -7.995 1.00 31.24 N ATOM 277 CA LEU A 20 9.245 4.007 -8.312 1.00 22.12 C ATOM 278 C LEU A 20 9.480 3.989 -9.819 1.00 64.53 C ATOM 279 O LEU A 20 8.563 4.228 -10.603 1.00 3.21 O ATOM 280 CB LEU A 20 9.352 2.588 -7.750 1.00 62.02 C ATOM 281 CG LEU A 20 9.034 2.429 -6.263 1.00 53.41 C ATOM 282 CD1 LEU A 20 8.421 1.063 -5.992 1.00 54.11 C ATOM 283 CD2 LEU A 20 10.288 2.629 -5.425 1.00 14.21 C ATOM 0 H LEU A 20 7.152 3.959 -8.181 1.00 31.24 H new ATOM 0 HA LEU A 20 10.010 4.632 -7.851 1.00 22.12 H new ATOM 0 HB2 LEU A 20 8.680 1.943 -8.316 1.00 62.02 H new ATOM 0 HB3 LEU A 20 10.365 2.225 -7.925 1.00 62.02 H new ATOM 0 HG LEU A 20 8.309 3.192 -5.982 1.00 53.41 H new ATOM 0 HD11 LEU A 20 8.201 0.967 -4.929 1.00 54.11 H new ATOM 0 HD12 LEU A 20 7.499 0.958 -6.564 1.00 54.11 H new ATOM 0 HD13 LEU A 20 9.123 0.284 -6.289 1.00 54.11 H new ATOM 0 HD21 LEU A 20 10.043 2.512 -4.369 1.00 14.21 H new ATOM 0 HD22 LEU A 20 11.036 1.889 -5.708 1.00 14.21 H new ATOM 0 HD23 LEU A 20 10.685 3.630 -5.597 1.00 14.21 H new ATOM 295 N GLY A 21 10.716 3.702 -10.217 1.00 44.12 N ATOM 296 CA GLY A 21 11.048 3.656 -11.628 1.00 63.11 C ATOM 297 C GLY A 21 12.045 2.561 -11.954 1.00 44.30 C ATOM 298 O GLY A 21 13.253 2.797 -11.978 1.00 41.21 O ATOM 0 H GLY A 21 11.493 3.501 -9.587 1.00 44.12 H new ATOM 0 HA2 GLY A 21 10.138 3.499 -12.207 1.00 63.11 H new ATOM 0 HA3 GLY A 21 11.458 4.619 -11.933 1.00 63.11 H new ATOM 302 N CYS A 22 11.538 1.358 -12.203 1.00 14.24 N ATOM 303 CA CYS A 22 12.392 0.220 -12.526 1.00 43.20 C ATOM 304 C CYS A 22 13.376 0.577 -13.636 1.00 1.04 C ATOM 305 O CYS A 22 12.976 0.885 -14.759 1.00 35.31 O ATOM 306 CB CYS A 22 11.540 -0.978 -12.951 1.00 21.13 C ATOM 307 SG CYS A 22 12.405 -2.578 -12.845 1.00 22.12 S ATOM 0 H CYS A 22 10.540 1.146 -12.187 1.00 14.24 H new ATOM 0 HA CYS A 22 12.958 -0.043 -11.633 1.00 43.20 H new ATOM 0 HB2 CYS A 22 10.648 -1.017 -12.325 1.00 21.13 H new ATOM 0 HB3 CYS A 22 11.204 -0.826 -13.977 1.00 21.13 H new ATOM 312 N ARG A 23 14.665 0.533 -13.313 1.00 62.52 N ATOM 313 CA ARG A 23 15.706 0.853 -14.282 1.00 60.32 C ATOM 314 C ARG A 23 16.042 -0.364 -15.140 1.00 33.44 C ATOM 315 O ARG A 23 16.019 -1.499 -14.664 1.00 1.02 O ATOM 316 CB ARG A 23 16.964 1.348 -13.566 1.00 32.15 C ATOM 317 CG ARG A 23 16.935 2.833 -13.241 1.00 4.34 C ATOM 318 CD ARG A 23 18.324 3.360 -12.918 1.00 32.31 C ATOM 319 NE ARG A 23 19.057 3.744 -14.121 1.00 33.20 N ATOM 320 CZ ARG A 23 20.094 4.575 -14.116 1.00 51.15 C ATOM 321 NH1 ARG A 23 20.517 5.105 -12.977 1.00 55.32 N1+ ATOM 322 NH2 ARG A 23 20.709 4.876 -15.252 1.00 61.52 N ATOM 0 H ARG A 23 15.013 0.279 -12.388 1.00 62.52 H new ATOM 0 HA ARG A 23 15.332 1.643 -14.933 1.00 60.32 H new ATOM 0 HB2 ARG A 23 17.091 0.785 -12.642 1.00 32.15 H new ATOM 0 HB3 ARG A 23 17.833 1.138 -14.189 1.00 32.15 H new ATOM 0 HG2 ARG A 23 16.523 3.384 -14.087 1.00 4.34 H new ATOM 0 HG3 ARG A 23 16.272 3.008 -12.394 1.00 4.34 H new ATOM 0 HD2 ARG A 23 18.240 4.221 -12.255 1.00 32.31 H new ATOM 0 HD3 ARG A 23 18.885 2.596 -12.380 1.00 32.31 H new ATOM 0 HE ARG A 23 18.757 3.353 -15.014 1.00 33.20 H new ATOM 0 HH11 ARG A 23 20.046 4.875 -12.102 1.00 55.32 H new ATOM 0 HH12 ARG A 23 21.313 5.743 -12.976 1.00 55.32 H new ATOM 0 HH21 ARG A 23 20.386 4.470 -16.130 1.00 61.52 H new ATOM 0 HH22 ARG A 23 21.505 5.514 -15.248 1.00 61.52 H new ATOM 336 N THR A 24 16.355 -0.119 -16.409 1.00 72.10 N ATOM 337 CA THR A 24 16.694 -1.193 -17.333 1.00 2.31 C ATOM 338 C THR A 24 18.157 -1.597 -17.194 1.00 22.43 C ATOM 339 O THR A 24 18.537 -2.717 -17.536 1.00 74.32 O ATOM 340 CB THR A 24 16.424 -0.783 -18.794 1.00 23.21 C ATOM 341 OG1 THR A 24 17.270 0.313 -19.159 1.00 73.23 O ATOM 342 CG2 THR A 24 14.966 -0.392 -18.985 1.00 15.22 C ATOM 0 H THR A 24 16.381 0.814 -16.820 1.00 72.10 H new ATOM 0 HA THR A 24 16.059 -2.042 -17.077 1.00 2.31 H new ATOM 0 HB THR A 24 16.641 -1.637 -19.435 1.00 23.21 H new ATOM 0 HG1 THR A 24 17.094 0.567 -20.089 1.00 73.23 H new ATOM 0 HG21 THR A 24 14.799 -0.106 -20.024 1.00 15.22 H new ATOM 0 HG22 THR A 24 14.326 -1.238 -18.734 1.00 15.22 H new ATOM 0 HG23 THR A 24 14.727 0.449 -18.334 1.00 15.22 H new ATOM 350 N ASP A 25 18.974 -0.680 -16.688 1.00 33.45 N ATOM 351 CA ASP A 25 20.396 -0.942 -16.500 1.00 42.45 C ATOM 352 C ASP A 25 20.680 -1.412 -15.077 1.00 55.24 C ATOM 353 O ASP A 25 21.521 -2.284 -14.855 1.00 14.42 O ATOM 354 CB ASP A 25 21.213 0.314 -16.809 1.00 32.54 C ATOM 355 CG ASP A 25 22.697 0.025 -16.926 1.00 51.25 C ATOM 356 OD1 ASP A 25 23.063 -0.905 -17.676 1.00 44.14 O ATOM 357 OD2 ASP A 25 23.492 0.729 -16.270 1.00 51.32 O1- ATOM 0 H ASP A 25 18.676 0.252 -16.400 1.00 33.45 H new ATOM 0 HA ASP A 25 20.688 -1.735 -17.189 1.00 42.45 H new ATOM 0 HB2 ASP A 25 20.857 0.755 -17.740 1.00 32.54 H new ATOM 0 HB3 ASP A 25 21.050 1.052 -16.024 1.00 32.54 H new ATOM 362 N LEU A 26 19.974 -0.827 -14.115 1.00 23.44 N ATOM 363 CA LEU A 26 20.150 -1.185 -12.712 1.00 4.31 C ATOM 364 C LEU A 26 19.222 -2.331 -12.322 1.00 43.31 C ATOM 365 O LEU A 26 19.577 -3.179 -11.502 1.00 43.41 O ATOM 366 CB LEU A 26 19.883 0.028 -11.819 1.00 25.33 C ATOM 367 CG LEU A 26 21.010 1.059 -11.733 1.00 71.04 C ATOM 368 CD1 LEU A 26 22.293 0.407 -11.242 1.00 21.23 C ATOM 369 CD2 LEU A 26 21.229 1.723 -13.084 1.00 12.42 C ATOM 0 H LEU A 26 19.275 -0.103 -14.281 1.00 23.44 H new ATOM 0 HA LEU A 26 21.180 -1.512 -12.572 1.00 4.31 H new ATOM 0 HB2 LEU A 26 18.985 0.530 -12.180 1.00 25.33 H new ATOM 0 HB3 LEU A 26 19.666 -0.328 -10.812 1.00 25.33 H new ATOM 0 HG LEU A 26 20.720 1.827 -11.016 1.00 71.04 H new ATOM 0 HD11 LEU A 26 23.084 1.155 -11.187 1.00 21.23 H new ATOM 0 HD12 LEU A 26 22.129 -0.020 -10.253 1.00 21.23 H new ATOM 0 HD13 LEU A 26 22.588 -0.382 -11.934 1.00 21.23 H new ATOM 0 HD21 LEU A 26 22.034 2.453 -13.004 1.00 12.42 H new ATOM 0 HD22 LEU A 26 21.497 0.967 -13.822 1.00 12.42 H new ATOM 0 HD23 LEU A 26 20.313 2.225 -13.395 1.00 12.42 H new ATOM 381 N TYR A 27 18.034 -2.352 -12.915 1.00 73.34 N ATOM 382 CA TYR A 27 17.056 -3.395 -12.630 1.00 72.31 C ATOM 383 C TYR A 27 16.621 -3.349 -11.168 1.00 54.13 C ATOM 384 O TYR A 27 16.725 -4.341 -10.446 1.00 15.25 O ATOM 385 CB TYR A 27 17.636 -4.772 -12.958 1.00 1.11 C ATOM 386 CG TYR A 27 17.259 -5.276 -14.333 1.00 34.43 C ATOM 387 CD1 TYR A 27 17.170 -4.406 -15.413 1.00 55.44 C ATOM 388 CD2 TYR A 27 16.991 -6.621 -14.552 1.00 12.34 C ATOM 389 CE1 TYR A 27 16.825 -4.861 -16.670 1.00 34.44 C ATOM 390 CE2 TYR A 27 16.647 -7.086 -15.807 1.00 42.54 C ATOM 391 CZ TYR A 27 16.566 -6.202 -16.863 1.00 63.21 C ATOM 392 OH TYR A 27 16.222 -6.661 -18.114 1.00 60.14 O ATOM 0 H TYR A 27 17.725 -1.659 -13.596 1.00 73.34 H new ATOM 0 HA TYR A 27 16.182 -3.218 -13.257 1.00 72.31 H new ATOM 0 HB2 TYR A 27 18.722 -4.727 -12.882 1.00 1.11 H new ATOM 0 HB3 TYR A 27 17.294 -5.488 -12.211 1.00 1.11 H new ATOM 0 HD1 TYR A 27 17.374 -3.356 -15.266 1.00 55.44 H new ATOM 0 HD2 TYR A 27 17.053 -7.316 -13.727 1.00 12.34 H new ATOM 0 HE1 TYR A 27 16.758 -4.171 -17.498 1.00 34.44 H new ATOM 0 HE2 TYR A 27 16.443 -8.135 -15.960 1.00 42.54 H new ATOM 0 HH TYR A 27 16.074 -7.629 -18.078 1.00 60.14 H new ATOM 402 N TYR A 28 16.134 -2.190 -10.739 1.00 44.13 N ATOM 403 CA TYR A 28 15.685 -2.012 -9.363 1.00 64.20 C ATOM 404 C TYR A 28 14.726 -0.831 -9.252 1.00 63.44 C ATOM 405 O TYR A 28 14.869 0.170 -9.955 1.00 14.52 O ATOM 406 CB TYR A 28 16.884 -1.798 -8.437 1.00 20.12 C ATOM 407 CG TYR A 28 17.293 -0.349 -8.301 1.00 64.45 C ATOM 408 CD1 TYR A 28 17.677 0.392 -9.411 1.00 65.01 C ATOM 409 CD2 TYR A 28 17.297 0.278 -7.061 1.00 1.02 C ATOM 410 CE1 TYR A 28 18.052 1.716 -9.292 1.00 60.22 C ATOM 411 CE2 TYR A 28 17.669 1.602 -6.932 1.00 35.23 C ATOM 412 CZ TYR A 28 18.046 2.317 -8.050 1.00 55.23 C ATOM 413 OH TYR A 28 18.419 3.636 -7.925 1.00 44.20 O ATOM 0 H TYR A 28 16.040 -1.360 -11.324 1.00 44.13 H new ATOM 0 HA TYR A 28 15.157 -2.916 -9.060 1.00 64.20 H new ATOM 0 HB2 TYR A 28 16.645 -2.194 -7.450 1.00 20.12 H new ATOM 0 HB3 TYR A 28 17.731 -2.372 -8.814 1.00 20.12 H new ATOM 0 HD1 TYR A 28 17.683 -0.075 -10.385 1.00 65.01 H new ATOM 0 HD2 TYR A 28 17.004 -0.279 -6.183 1.00 1.02 H new ATOM 0 HE1 TYR A 28 18.348 2.277 -10.166 1.00 60.22 H new ATOM 0 HE2 TYR A 28 17.665 2.075 -5.961 1.00 35.23 H new ATOM 0 HH TYR A 28 18.358 3.905 -6.985 1.00 44.20 H new ATOM 423 N CYS A 29 13.746 -0.955 -8.363 1.00 4.53 N ATOM 424 CA CYS A 29 12.761 0.100 -8.157 1.00 34.50 C ATOM 425 C CYS A 29 13.410 1.336 -7.540 1.00 63.11 C ATOM 426 O CYS A 29 13.902 1.295 -6.414 1.00 31.01 O ATOM 427 CB CYS A 29 11.630 -0.399 -7.256 1.00 62.03 C ATOM 428 SG CYS A 29 10.760 -1.865 -7.897 1.00 2.52 S ATOM 0 H CYS A 29 13.613 -1.777 -7.773 1.00 4.53 H new ATOM 0 HA CYS A 29 12.349 0.374 -9.128 1.00 34.50 H new ATOM 0 HB2 CYS A 29 12.039 -0.634 -6.273 1.00 62.03 H new ATOM 0 HB3 CYS A 29 10.909 0.406 -7.117 1.00 62.03 H new ATOM 433 N ALA A 30 13.405 2.435 -8.288 1.00 72.35 N ATOM 434 CA ALA A 30 13.990 3.684 -7.816 1.00 12.11 C ATOM 435 C ALA A 30 12.919 4.615 -7.258 1.00 32.10 C ATOM 436 O ALA A 30 12.195 5.265 -8.012 1.00 51.21 O ATOM 437 CB ALA A 30 14.754 4.367 -8.940 1.00 11.34 C ATOM 0 H ALA A 30 13.002 2.485 -9.224 1.00 72.35 H new ATOM 0 HA ALA A 30 14.685 3.449 -7.010 1.00 12.11 H new ATOM 0 HB1 ALA A 30 15.185 5.298 -8.573 1.00 11.34 H new ATOM 0 HB2 ALA A 30 15.551 3.711 -9.289 1.00 11.34 H new ATOM 0 HB3 ALA A 30 14.074 4.582 -9.764 1.00 11.34 H new ATOM 443 N TRP A 31 12.824 4.674 -5.935 1.00 42.21 N ATOM 444 CA TRP A 31 11.840 5.526 -5.277 1.00 13.52 C ATOM 445 C TRP A 31 12.143 7.000 -5.525 1.00 54.02 C ATOM 446 O TRP A 31 13.126 7.535 -5.014 1.00 54.21 O ATOM 447 CB TRP A 31 11.815 5.244 -3.774 1.00 3.31 C ATOM 448 CG TRP A 31 10.740 5.994 -3.047 1.00 21.33 C ATOM 449 CD1 TRP A 31 10.740 7.322 -2.726 1.00 32.04 C ATOM 450 CD2 TRP A 31 9.509 5.460 -2.548 1.00 63.04 C ATOM 451 NE1 TRP A 31 9.584 7.645 -2.058 1.00 1.42 N ATOM 452 CE2 TRP A 31 8.811 6.520 -1.937 1.00 15.00 C ATOM 453 CE3 TRP A 31 8.927 4.189 -2.560 1.00 41.33 C ATOM 454 CZ2 TRP A 31 7.563 6.346 -1.345 1.00 5.24 C ATOM 455 CZ3 TRP A 31 7.689 4.018 -1.971 1.00 75.01 C ATOM 456 CH2 TRP A 31 7.017 5.092 -1.371 1.00 42.20 C ATOM 0 H TRP A 31 13.416 4.142 -5.297 1.00 42.21 H new ATOM 0 HA TRP A 31 10.861 5.300 -5.699 1.00 13.52 H new ATOM 0 HB2 TRP A 31 11.674 4.175 -3.614 1.00 3.31 H new ATOM 0 HB3 TRP A 31 12.783 5.505 -3.346 1.00 3.31 H new ATOM 0 HD1 TRP A 31 11.533 8.016 -2.963 1.00 32.04 H new ATOM 0 HE1 TRP A 31 9.340 8.572 -1.709 1.00 1.42 H new ATOM 0 HE3 TRP A 31 9.436 3.356 -3.021 1.00 41.33 H new ATOM 0 HZ2 TRP A 31 7.044 7.172 -0.882 1.00 5.24 H new ATOM 0 HZ3 TRP A 31 7.231 3.040 -1.973 1.00 75.01 H new ATOM 0 HH2 TRP A 31 6.050 4.926 -0.921 1.00 42.20 H new ATOM 467 N ASP A 32 11.293 7.650 -6.312 1.00 74.03 N ATOM 468 CA ASP A 32 11.470 9.063 -6.627 1.00 75.23 C ATOM 469 C ASP A 32 10.121 9.748 -6.826 1.00 71.44 C ATOM 470 O ASP A 32 9.813 10.738 -6.164 1.00 22.11 O ATOM 471 CB ASP A 32 12.328 9.224 -7.883 1.00 3.31 C ATOM 472 CG ASP A 32 12.822 10.645 -8.068 1.00 44.11 C ATOM 473 OD1 ASP A 32 12.475 11.507 -7.234 1.00 41.34 O ATOM 474 OD2 ASP A 32 13.557 10.895 -9.046 1.00 24.24 O1- ATOM 0 H ASP A 32 10.474 7.221 -6.744 1.00 74.03 H new ATOM 0 HA ASP A 32 11.978 9.537 -5.787 1.00 75.23 H new ATOM 0 HB2 ASP A 32 13.183 8.550 -7.825 1.00 3.31 H new ATOM 0 HB3 ASP A 32 11.747 8.928 -8.757 1.00 3.31 H new ATOM 479 N GLY A 33 9.322 9.214 -7.745 1.00 33.45 N ATOM 480 CA GLY A 33 8.017 9.788 -8.016 1.00 61.24 C ATOM 481 C GLY A 33 8.050 10.796 -9.147 1.00 25.24 C ATOM 482 O GLY A 33 7.030 11.061 -9.784 1.00 71.11 O ATOM 0 H GLY A 33 9.555 8.395 -8.306 1.00 33.45 H new ATOM 0 HA2 GLY A 33 7.317 8.990 -8.265 1.00 61.24 H new ATOM 0 HA3 GLY A 33 7.642 10.271 -7.114 1.00 61.24 H new ATOM 486 N THR A 34 9.226 11.364 -9.397 1.00 63.52 N ATOM 487 CA THR A 34 9.388 12.351 -10.457 1.00 13.13 C ATOM 488 C THR A 34 10.570 12.005 -11.355 1.00 62.52 C ATOM 489 O THR A 34 11.712 11.946 -10.900 1.00 61.05 O ATOM 490 CB THR A 34 9.593 13.765 -9.880 1.00 40.20 C ATOM 491 OG1 THR A 34 10.541 13.725 -8.808 1.00 44.04 O ATOM 492 CG2 THR A 34 8.277 14.341 -9.379 1.00 75.33 C ATOM 0 H THR A 34 10.080 11.157 -8.879 1.00 63.52 H new ATOM 0 HA THR A 34 8.471 12.336 -11.046 1.00 13.13 H new ATOM 0 HB THR A 34 9.973 14.406 -10.676 1.00 40.20 H new ATOM 0 HG1 THR A 34 11.317 13.191 -9.078 1.00 44.04 H new ATOM 0 HG21 THR A 34 8.447 15.340 -8.976 1.00 75.33 H new ATOM 0 HG22 THR A 34 7.567 14.398 -10.204 1.00 75.33 H new ATOM 0 HG23 THR A 34 7.873 13.698 -8.597 1.00 75.33 H new ATOM 500 N PHE A 35 10.288 11.777 -12.634 1.00 24.34 N ATOM 501 CA PHE A 35 11.329 11.436 -13.596 1.00 43.45 C ATOM 502 C PHE A 35 11.309 12.397 -14.782 1.00 21.20 C ATOM 503 O PHE A 35 12.322 13.014 -15.110 1.00 3.31 O ATOM 504 CB PHE A 35 11.148 9.998 -14.088 1.00 21.53 C ATOM 505 CG PHE A 35 11.331 8.969 -13.009 1.00 60.01 C ATOM 506 CD1 PHE A 35 12.455 8.988 -12.199 1.00 14.44 C ATOM 507 CD2 PHE A 35 10.380 7.982 -12.807 1.00 4.44 C ATOM 508 CE1 PHE A 35 12.626 8.042 -11.205 1.00 11.21 C ATOM 509 CE2 PHE A 35 10.545 7.034 -11.815 1.00 53.12 C ATOM 510 CZ PHE A 35 11.670 7.063 -11.014 1.00 30.32 C ATOM 0 H PHE A 35 9.348 11.822 -13.027 1.00 24.34 H new ATOM 0 HA PHE A 35 12.294 11.523 -13.096 1.00 43.45 H new ATOM 0 HB2 PHE A 35 10.151 9.891 -14.516 1.00 21.53 H new ATOM 0 HB3 PHE A 35 11.861 9.804 -14.889 1.00 21.53 H new ATOM 0 HD1 PHE A 35 13.206 9.750 -12.346 1.00 14.44 H new ATOM 0 HD2 PHE A 35 9.500 7.953 -13.432 1.00 4.44 H new ATOM 0 HE1 PHE A 35 13.506 8.068 -10.579 1.00 11.21 H new ATOM 0 HE2 PHE A 35 9.795 6.271 -11.666 1.00 53.12 H new ATOM 0 HZ PHE A 35 11.802 6.322 -10.240 1.00 30.32 H new