USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=7 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.0161 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS : no HD1:sc= -0.732 X(o=-0.73,f=-0.64) 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 38:sc= 0.444 USER MOD ----------------------------------------------------------------- ATOM 27 N CYS A 3 3.944 -2.164 -4.688 1.00 72.21 N ATOM 28 CA CYS A 3 5.187 -2.204 -5.448 1.00 23.32 C ATOM 29 C CYS A 3 6.358 -2.603 -4.556 1.00 52.45 C ATOM 30 O CYS A 3 6.290 -2.480 -3.333 1.00 31.55 O ATOM 31 CB CYS A 3 5.461 -0.842 -6.089 1.00 3.33 C ATOM 32 SG CYS A 3 5.247 0.570 -4.958 1.00 44.42 S ATOM 0 HA CYS A 3 5.080 -2.953 -6.233 1.00 23.32 H new ATOM 0 HB2 CYS A 3 6.480 -0.833 -6.475 1.00 3.33 H new ATOM 0 HB3 CYS A 3 4.795 -0.714 -6.943 1.00 3.33 H new ATOM 37 N ARG A 4 7.433 -3.080 -5.176 1.00 40.53 N ATOM 38 CA ARG A 4 8.618 -3.498 -4.438 1.00 34.14 C ATOM 39 C ARG A 4 9.441 -2.289 -4.001 1.00 32.42 C ATOM 40 O ARG A 4 9.751 -1.412 -4.808 1.00 71.00 O ATOM 41 CB ARG A 4 9.477 -4.430 -5.296 1.00 55.34 C ATOM 42 CG ARG A 4 8.671 -5.460 -6.070 1.00 2.03 C ATOM 43 CD ARG A 4 9.561 -6.302 -6.970 1.00 4.40 C ATOM 44 NE ARG A 4 9.837 -7.615 -6.393 1.00 40.22 N ATOM 45 CZ ARG A 4 8.916 -8.561 -6.243 1.00 0.30 C ATOM 46 NH1 ARG A 4 7.667 -8.341 -6.628 1.00 63.31 N1+ ATOM 47 NH2 ARG A 4 9.245 -9.730 -5.710 1.00 72.40 N ATOM 0 H ARG A 4 7.507 -3.186 -6.188 1.00 40.53 H new ATOM 0 HA ARG A 4 8.290 -4.034 -3.547 1.00 34.14 H new ATOM 0 HB2 ARG A 4 10.057 -3.832 -5.999 1.00 55.34 H new ATOM 0 HB3 ARG A 4 10.190 -4.947 -4.654 1.00 55.34 H new ATOM 0 HG2 ARG A 4 8.141 -6.108 -5.372 1.00 2.03 H new ATOM 0 HG3 ARG A 4 7.916 -4.955 -6.673 1.00 2.03 H new ATOM 0 HD2 ARG A 4 9.081 -6.426 -7.941 1.00 4.40 H new ATOM 0 HD3 ARG A 4 10.501 -5.778 -7.144 1.00 4.40 H new ATOM 0 HE ARG A 4 10.789 -7.817 -6.088 1.00 40.22 H new ATOM 0 HH11 ARG A 4 7.411 -7.444 -7.041 1.00 63.31 H new ATOM 0 HH12 ARG A 4 6.962 -9.069 -6.512 1.00 63.31 H new ATOM 0 HH21 ARG A 4 10.206 -9.904 -5.415 1.00 72.40 H new ATOM 0 HH22 ARG A 4 8.537 -10.455 -5.595 1.00 72.40 H new ATOM 61 N TYR A 5 9.791 -2.250 -2.721 1.00 12.35 N ATOM 62 CA TYR A 5 10.576 -1.148 -2.176 1.00 0.42 C ATOM 63 C TYR A 5 11.926 -1.043 -2.877 1.00 21.55 C ATOM 64 O TYR A 5 12.305 -1.918 -3.656 1.00 40.25 O ATOM 65 CB TYR A 5 10.782 -1.337 -0.672 1.00 44.45 C ATOM 66 CG TYR A 5 9.834 -0.519 0.176 1.00 32.11 C ATOM 67 CD1 TYR A 5 8.911 -1.135 1.011 1.00 2.41 C ATOM 68 CD2 TYR A 5 9.862 0.870 0.142 1.00 54.34 C ATOM 69 CE1 TYR A 5 8.042 -0.392 1.787 1.00 64.52 C ATOM 70 CE2 TYR A 5 8.999 1.621 0.916 1.00 50.21 C ATOM 71 CZ TYR A 5 8.091 0.986 1.736 1.00 45.44 C ATOM 72 OH TYR A 5 7.228 1.729 2.509 1.00 23.13 O ATOM 0 H TYR A 5 9.544 -2.969 -2.041 1.00 12.35 H new ATOM 0 HA TYR A 5 10.026 -0.223 -2.347 1.00 0.42 H new ATOM 0 HB2 TYR A 5 10.658 -2.392 -0.426 1.00 44.45 H new ATOM 0 HB3 TYR A 5 11.807 -1.069 -0.418 1.00 44.45 H new ATOM 0 HD1 TYR A 5 8.872 -2.213 1.055 1.00 2.41 H new ATOM 0 HD2 TYR A 5 10.571 1.371 -0.501 1.00 54.34 H new ATOM 0 HE1 TYR A 5 7.329 -0.887 2.430 1.00 64.52 H new ATOM 0 HE2 TYR A 5 9.035 2.700 0.879 1.00 50.21 H new ATOM 0 HH TYR A 5 7.392 2.683 2.358 1.00 23.13 H new ATOM 82 N LEU A 6 12.649 0.036 -2.593 1.00 32.24 N ATOM 83 CA LEU A 6 13.960 0.257 -3.195 1.00 72.41 C ATOM 84 C LEU A 6 14.775 -1.031 -3.218 1.00 64.43 C ATOM 85 O LEU A 6 14.809 -1.773 -2.236 1.00 61.20 O ATOM 86 CB LEU A 6 14.719 1.340 -2.426 1.00 2.51 C ATOM 87 CG LEU A 6 15.823 2.062 -3.198 1.00 43.01 C ATOM 88 CD1 LEU A 6 15.277 3.315 -3.866 1.00 54.24 C ATOM 89 CD2 LEU A 6 16.980 2.411 -2.273 1.00 52.12 C ATOM 0 H LEU A 6 12.350 0.770 -1.951 1.00 32.24 H new ATOM 0 HA LEU A 6 13.809 0.586 -4.223 1.00 72.41 H new ATOM 0 HB2 LEU A 6 14.000 2.083 -2.079 1.00 2.51 H new ATOM 0 HB3 LEU A 6 15.161 0.886 -1.539 1.00 2.51 H new ATOM 0 HG LEU A 6 16.193 1.393 -3.975 1.00 43.01 H new ATOM 0 HD11 LEU A 6 16.078 3.815 -4.411 1.00 54.24 H new ATOM 0 HD12 LEU A 6 14.482 3.041 -4.560 1.00 54.24 H new ATOM 0 HD13 LEU A 6 14.879 3.988 -3.107 1.00 54.24 H new ATOM 0 HD21 LEU A 6 17.757 2.924 -2.840 1.00 52.12 H new ATOM 0 HD22 LEU A 6 16.624 3.061 -1.474 1.00 52.12 H new ATOM 0 HD23 LEU A 6 17.389 1.497 -1.842 1.00 52.12 H new ATOM 101 N PHE A 7 15.429 -1.292 -4.344 1.00 41.05 N ATOM 102 CA PHE A 7 16.245 -2.491 -4.495 1.00 52.12 C ATOM 103 C PHE A 7 15.402 -3.749 -4.311 1.00 40.21 C ATOM 104 O PHE A 7 15.812 -4.691 -3.634 1.00 5.32 O ATOM 105 CB PHE A 7 17.395 -2.482 -3.486 1.00 60.43 C ATOM 106 CG PHE A 7 18.498 -1.528 -3.842 1.00 11.30 C ATOM 107 CD1 PHE A 7 18.597 -0.296 -3.215 1.00 13.42 C ATOM 108 CD2 PHE A 7 19.438 -1.862 -4.805 1.00 31.42 C ATOM 109 CE1 PHE A 7 19.611 0.585 -3.543 1.00 3.14 C ATOM 110 CE2 PHE A 7 20.454 -0.986 -5.136 1.00 13.15 C ATOM 111 CZ PHE A 7 20.541 0.239 -4.504 1.00 61.30 C ATOM 0 H PHE A 7 15.410 -0.689 -5.166 1.00 41.05 H new ATOM 0 HA PHE A 7 16.657 -2.495 -5.504 1.00 52.12 H new ATOM 0 HB2 PHE A 7 17.003 -2.221 -2.503 1.00 60.43 H new ATOM 0 HB3 PHE A 7 17.807 -3.488 -3.408 1.00 60.43 H new ATOM 0 HD1 PHE A 7 17.874 -0.021 -2.462 1.00 13.42 H new ATOM 0 HD2 PHE A 7 19.375 -2.819 -5.302 1.00 31.42 H new ATOM 0 HE1 PHE A 7 19.676 1.543 -3.048 1.00 3.14 H new ATOM 0 HE2 PHE A 7 21.179 -1.259 -5.888 1.00 13.15 H new ATOM 0 HZ PHE A 7 21.335 0.925 -4.761 1.00 61.30 H new ATOM 121 N GLY A 8 14.219 -3.756 -4.918 1.00 5.35 N ATOM 122 CA GLY A 8 13.335 -4.902 -4.809 1.00 71.54 C ATOM 123 C GLY A 8 13.625 -5.960 -5.854 1.00 51.24 C ATOM 124 O GLY A 8 12.880 -6.928 -5.991 1.00 35.43 O ATOM 0 H GLY A 8 13.857 -2.988 -5.483 1.00 5.35 H new ATOM 0 HA2 GLY A 8 13.434 -5.340 -3.816 1.00 71.54 H new ATOM 0 HA3 GLY A 8 12.302 -4.570 -4.909 1.00 71.54 H new ATOM 128 N GLY A 9 14.714 -5.775 -6.595 1.00 52.05 N ATOM 129 CA GLY A 9 15.081 -6.729 -7.626 1.00 44.25 C ATOM 130 C GLY A 9 14.036 -6.832 -8.719 1.00 50.22 C ATOM 131 O GLY A 9 13.592 -7.928 -9.061 1.00 4.32 O ATOM 0 H GLY A 9 15.348 -4.982 -6.500 1.00 52.05 H new ATOM 0 HA2 GLY A 9 16.034 -6.435 -8.066 1.00 44.25 H new ATOM 0 HA3 GLY A 9 15.227 -7.710 -7.174 1.00 44.25 H new ATOM 135 N CYS A 10 13.640 -5.688 -9.267 1.00 42.55 N ATOM 136 CA CYS A 10 12.638 -5.653 -10.326 1.00 13.14 C ATOM 137 C CYS A 10 13.281 -5.886 -11.690 1.00 3.32 C ATOM 138 O CYS A 10 14.497 -6.047 -11.797 1.00 4.52 O ATOM 139 CB CYS A 10 11.903 -4.312 -10.317 1.00 72.22 C ATOM 140 SG CYS A 10 12.893 -2.917 -10.946 1.00 32.34 S ATOM 0 H CYS A 10 13.998 -4.772 -8.995 1.00 42.55 H new ATOM 0 HA CYS A 10 11.921 -6.453 -10.141 1.00 13.14 H new ATOM 0 HB2 CYS A 10 10.998 -4.402 -10.918 1.00 72.22 H new ATOM 0 HB3 CYS A 10 11.588 -4.089 -9.298 1.00 72.22 H new ATOM 145 N LYS A 11 12.456 -5.901 -12.731 1.00 62.05 N ATOM 146 CA LYS A 11 12.941 -6.111 -14.090 1.00 32.33 C ATOM 147 C LYS A 11 12.365 -5.068 -15.042 1.00 12.44 C ATOM 148 O LYS A 11 13.053 -4.587 -15.943 1.00 12.21 O ATOM 149 CB LYS A 11 12.574 -7.516 -14.573 1.00 32.25 C ATOM 150 CG LYS A 11 13.281 -8.625 -13.814 1.00 34.31 C ATOM 151 CD LYS A 11 13.013 -9.985 -14.434 1.00 51.32 C ATOM 152 CE LYS A 11 14.037 -10.321 -15.507 1.00 2.34 C ATOM 153 NZ LYS A 11 13.521 -11.333 -16.470 1.00 12.24 N1+ ATOM 0 H LYS A 11 11.447 -5.770 -12.660 1.00 62.05 H new ATOM 0 HA LYS A 11 14.026 -6.008 -14.081 1.00 32.33 H new ATOM 0 HB2 LYS A 11 11.497 -7.653 -14.480 1.00 32.25 H new ATOM 0 HB3 LYS A 11 12.816 -7.601 -15.632 1.00 32.25 H new ATOM 0 HG2 LYS A 11 14.354 -8.434 -13.805 1.00 34.31 H new ATOM 0 HG3 LYS A 11 12.948 -8.626 -12.776 1.00 34.31 H new ATOM 0 HD2 LYS A 11 13.034 -10.750 -13.658 1.00 51.32 H new ATOM 0 HD3 LYS A 11 12.013 -9.998 -14.867 1.00 51.32 H new ATOM 0 HE2 LYS A 11 14.310 -9.413 -16.046 1.00 2.34 H new ATOM 0 HE3 LYS A 11 14.945 -10.698 -15.037 1.00 2.34 H new ATOM 0 HZ1 LYS A 11 14.249 -11.534 -17.185 1.00 12.24 H new ATOM 0 HZ2 LYS A 11 13.285 -12.208 -15.960 1.00 12.24 H new ATOM 0 HZ3 LYS A 11 12.669 -10.964 -16.938 1.00 12.24 H new ATOM 167 N THR A 12 11.099 -4.720 -14.835 1.00 33.34 N ATOM 168 CA THR A 12 10.431 -3.734 -15.674 1.00 74.44 C ATOM 169 C THR A 12 9.663 -2.723 -14.829 1.00 61.32 C ATOM 170 O THR A 12 9.331 -2.988 -13.674 1.00 33.41 O ATOM 171 CB THR A 12 9.457 -4.403 -16.662 1.00 12.12 C ATOM 172 OG1 THR A 12 8.424 -5.088 -15.944 1.00 74.21 O ATOM 173 CG2 THR A 12 10.191 -5.385 -17.563 1.00 74.35 C ATOM 0 H THR A 12 10.516 -5.107 -14.093 1.00 33.34 H new ATOM 0 HA THR A 12 11.210 -3.219 -16.236 1.00 74.44 H new ATOM 0 HB THR A 12 9.013 -3.625 -17.283 1.00 12.12 H new ATOM 0 HG1 THR A 12 7.808 -5.509 -16.579 1.00 74.21 H new ATOM 0 HG21 THR A 12 9.483 -5.845 -18.252 1.00 74.35 H new ATOM 0 HG22 THR A 12 10.957 -4.856 -18.129 1.00 74.35 H new ATOM 0 HG23 THR A 12 10.659 -6.158 -16.954 1.00 74.35 H new ATOM 181 N THR A 13 9.385 -1.561 -15.413 1.00 12.45 N ATOM 182 CA THR A 13 8.657 -0.509 -14.714 1.00 60.12 C ATOM 183 C THR A 13 7.342 -1.033 -14.150 1.00 14.34 C ATOM 184 O THR A 13 6.896 -0.604 -13.086 1.00 4.41 O ATOM 185 CB THR A 13 8.366 0.685 -15.642 1.00 4.15 C ATOM 186 OG1 THR A 13 9.580 1.143 -16.248 1.00 13.34 O ATOM 187 CG2 THR A 13 7.717 1.824 -14.870 1.00 74.33 C ATOM 0 H THR A 13 9.653 -1.325 -16.368 1.00 12.45 H new ATOM 0 HA THR A 13 9.293 -0.175 -13.894 1.00 60.12 H new ATOM 0 HB THR A 13 7.676 0.354 -16.418 1.00 4.15 H new ATOM 0 HG1 THR A 13 9.385 1.901 -16.838 1.00 13.34 H new ATOM 0 HG21 THR A 13 7.521 2.656 -15.546 1.00 74.33 H new ATOM 0 HG22 THR A 13 6.778 1.480 -14.435 1.00 74.33 H new ATOM 0 HG23 THR A 13 8.386 2.152 -14.075 1.00 74.33 H new ATOM 195 N ALA A 14 6.723 -1.964 -14.869 1.00 74.14 N ATOM 196 CA ALA A 14 5.459 -2.548 -14.439 1.00 31.12 C ATOM 197 C ALA A 14 5.616 -3.277 -13.108 1.00 2.23 C ATOM 198 O ALA A 14 4.658 -3.409 -12.346 1.00 20.44 O ATOM 199 CB ALA A 14 4.926 -3.497 -15.503 1.00 54.25 C ATOM 0 H ALA A 14 7.077 -2.330 -15.753 1.00 74.14 H new ATOM 0 HA ALA A 14 4.743 -1.739 -14.298 1.00 31.12 H new ATOM 0 HB1 ALA A 14 3.981 -3.926 -15.168 1.00 54.25 H new ATOM 0 HB2 ALA A 14 4.767 -2.950 -16.432 1.00 54.25 H new ATOM 0 HB3 ALA A 14 5.648 -4.296 -15.672 1.00 54.25 H new ATOM 205 N ASP A 15 6.828 -3.747 -12.836 1.00 51.31 N ATOM 206 CA ASP A 15 7.110 -4.462 -11.597 1.00 42.14 C ATOM 207 C ASP A 15 6.986 -3.533 -10.393 1.00 72.54 C ATOM 208 O ASP A 15 6.671 -3.972 -9.287 1.00 75.32 O ATOM 209 CB ASP A 15 8.512 -5.073 -11.644 1.00 54.21 C ATOM 210 CG ASP A 15 8.666 -6.083 -12.763 1.00 61.12 C ATOM 211 OD1 ASP A 15 9.746 -6.702 -12.858 1.00 31.22 O ATOM 212 OD2 ASP A 15 7.707 -6.254 -13.545 1.00 3.21 O1- ATOM 0 H ASP A 15 7.631 -3.646 -13.457 1.00 51.31 H new ATOM 0 HA ASP A 15 6.377 -5.262 -11.493 1.00 42.14 H new ATOM 0 HB2 ASP A 15 9.247 -4.279 -11.772 1.00 54.21 H new ATOM 0 HB3 ASP A 15 8.727 -5.556 -10.691 1.00 54.21 H new ATOM 217 N CYS A 16 7.237 -2.247 -10.616 1.00 35.42 N ATOM 218 CA CYS A 16 7.155 -1.256 -9.551 1.00 2.32 C ATOM 219 C CYS A 16 5.994 -0.295 -9.790 1.00 74.44 C ATOM 220 O CYS A 16 5.348 -0.334 -10.836 1.00 24.54 O ATOM 221 CB CYS A 16 8.467 -0.474 -9.451 1.00 62.30 C ATOM 222 SG CYS A 16 9.961 -1.503 -9.619 1.00 35.11 S ATOM 0 H CYS A 16 7.499 -1.867 -11.526 1.00 35.42 H new ATOM 0 HA CYS A 16 6.981 -1.782 -8.612 1.00 2.32 H new ATOM 0 HB2 CYS A 16 8.479 0.294 -10.224 1.00 62.30 H new ATOM 0 HB3 CYS A 16 8.499 0.040 -8.490 1.00 62.30 H new ATOM 227 N CYS A 17 5.736 0.567 -8.812 1.00 13.54 N ATOM 228 CA CYS A 17 4.654 1.539 -8.913 1.00 70.01 C ATOM 229 C CYS A 17 5.169 2.872 -9.449 1.00 72.34 C ATOM 230 O CYS A 17 6.375 3.072 -9.594 1.00 23.21 O ATOM 231 CB CYS A 17 3.996 1.745 -7.549 1.00 42.31 C ATOM 232 SG CYS A 17 5.153 2.243 -6.233 1.00 12.11 S ATOM 0 H CYS A 17 6.262 0.612 -7.939 1.00 13.54 H new ATOM 0 HA CYS A 17 3.913 1.149 -9.610 1.00 70.01 H new ATOM 0 HB2 CYS A 17 3.220 2.505 -7.643 1.00 42.31 H new ATOM 0 HB3 CYS A 17 3.502 0.820 -7.253 1.00 42.31 H new ATOM 237 N LYS A 18 4.246 3.781 -9.742 1.00 24.14 N ATOM 238 CA LYS A 18 4.604 5.096 -10.260 1.00 34.03 C ATOM 239 C LYS A 18 5.662 5.757 -9.382 1.00 73.31 C ATOM 240 O LYS A 18 6.626 6.337 -9.884 1.00 12.41 O ATOM 241 CB LYS A 18 3.363 5.990 -10.341 1.00 30.01 C ATOM 242 CG LYS A 18 2.569 6.047 -9.049 1.00 32.43 C ATOM 243 CD LYS A 18 1.207 6.687 -9.259 1.00 21.22 C ATOM 244 CE LYS A 18 0.558 7.067 -7.936 1.00 4.12 C ATOM 245 NZ LYS A 18 -0.453 8.146 -8.104 1.00 52.51 N1+ ATOM 0 H LYS A 18 3.243 3.631 -9.630 1.00 24.14 H new ATOM 0 HA LYS A 18 5.017 4.965 -11.260 1.00 34.03 H new ATOM 0 HB2 LYS A 18 3.670 7.000 -10.614 1.00 30.01 H new ATOM 0 HB3 LYS A 18 2.716 5.627 -11.140 1.00 30.01 H new ATOM 0 HG2 LYS A 18 2.441 5.039 -8.655 1.00 32.43 H new ATOM 0 HG3 LYS A 18 3.127 6.613 -8.303 1.00 32.43 H new ATOM 0 HD2 LYS A 18 1.314 7.576 -9.881 1.00 21.22 H new ATOM 0 HD3 LYS A 18 0.559 5.996 -9.798 1.00 21.22 H new ATOM 0 HE2 LYS A 18 0.083 6.189 -7.499 1.00 4.12 H new ATOM 0 HE3 LYS A 18 1.326 7.395 -7.236 1.00 4.12 H new ATOM 0 HZ1 LYS A 18 -0.872 8.376 -7.180 1.00 52.51 H new ATOM 0 HZ2 LYS A 18 0.005 8.993 -8.497 1.00 52.51 H new ATOM 0 HZ3 LYS A 18 -1.200 7.824 -8.752 1.00 52.51 H new ATOM 259 N HIS A 19 5.477 5.665 -8.069 1.00 24.55 N ATOM 260 CA HIS A 19 6.419 6.253 -7.122 1.00 30.43 C ATOM 261 C HIS A 19 7.841 5.784 -7.409 1.00 24.03 C ATOM 262 O HIS A 19 8.806 6.513 -7.173 1.00 24.22 O ATOM 263 CB HIS A 19 6.028 5.888 -5.690 1.00 23.21 C ATOM 264 CG HIS A 19 4.671 6.385 -5.294 1.00 60.12 C ATOM 265 ND1 HIS A 19 4.480 7.440 -4.427 1.00 2.41 N ATOM 266 CD2 HIS A 19 3.435 5.966 -5.653 1.00 4.12 C ATOM 267 CE1 HIS A 19 3.184 7.647 -4.269 1.00 25.42 C ATOM 268 NE2 HIS A 19 2.529 6.766 -5.002 1.00 51.34 N ATOM 0 H HIS A 19 4.685 5.190 -7.637 1.00 24.55 H new ATOM 0 HA HIS A 19 6.383 7.336 -7.236 1.00 30.43 H new ATOM 0 HB2 HIS A 19 6.055 4.804 -5.580 1.00 23.21 H new ATOM 0 HB3 HIS A 19 6.770 6.297 -5.004 1.00 23.21 H new ATOM 0 HD2 HIS A 19 3.204 5.154 -6.326 1.00 4.12 H new ATOM 0 HE1 HIS A 19 2.737 8.408 -3.646 1.00 25.42 H new ATOM 0 HE2 HIS A 19 1.514 6.692 -5.073 1.00 51.34 H new ATOM 276 N LEU A 20 7.966 4.563 -7.917 1.00 31.24 N ATOM 277 CA LEU A 20 9.272 3.996 -8.234 1.00 22.12 C ATOM 278 C LEU A 20 9.519 4.007 -9.739 1.00 64.53 C ATOM 279 O LEU A 20 8.610 4.270 -10.526 1.00 3.21 O ATOM 280 CB LEU A 20 9.372 2.565 -7.701 1.00 62.02 C ATOM 281 CG LEU A 20 9.057 2.379 -6.217 1.00 53.41 C ATOM 282 CD1 LEU A 20 8.451 1.006 -5.967 1.00 54.11 C ATOM 283 CD2 LEU A 20 10.312 2.570 -5.377 1.00 14.21 C ATOM 0 H LEU A 20 7.179 3.946 -8.118 1.00 31.24 H new ATOM 0 HA LEU A 20 10.034 4.611 -7.754 1.00 22.12 H new ATOM 0 HB2 LEU A 20 8.694 1.936 -8.278 1.00 62.02 H new ATOM 0 HB3 LEU A 20 10.382 2.199 -7.886 1.00 62.02 H new ATOM 0 HG LEU A 20 8.328 3.134 -5.923 1.00 53.41 H new ATOM 0 HD11 LEU A 20 8.234 0.892 -4.905 1.00 54.11 H new ATOM 0 HD12 LEU A 20 7.529 0.906 -6.539 1.00 54.11 H new ATOM 0 HD13 LEU A 20 9.156 0.235 -6.278 1.00 54.11 H new ATOM 0 HD21 LEU A 20 10.069 2.434 -4.323 1.00 14.21 H new ATOM 0 HD22 LEU A 20 11.063 1.838 -5.673 1.00 14.21 H new ATOM 0 HD23 LEU A 20 10.704 3.575 -5.532 1.00 14.21 H new ATOM 295 N GLY A 21 10.756 3.719 -10.134 1.00 44.12 N ATOM 296 CA GLY A 21 11.099 3.700 -11.543 1.00 63.11 C ATOM 297 C GLY A 21 12.084 2.598 -11.886 1.00 44.30 C ATOM 298 O GLY A 21 13.294 2.824 -11.915 1.00 41.21 O ATOM 0 H GLY A 21 11.526 3.499 -9.503 1.00 44.12 H new ATOM 0 HA2 GLY A 21 10.192 3.569 -12.133 1.00 63.11 H new ATOM 0 HA3 GLY A 21 11.525 4.664 -11.823 1.00 63.11 H new ATOM 302 N CYS A 22 11.564 1.402 -12.144 1.00 14.24 N ATOM 303 CA CYS A 22 12.406 0.261 -12.483 1.00 43.20 C ATOM 304 C CYS A 22 13.385 0.620 -13.596 1.00 1.04 C ATOM 305 O CYS A 22 12.981 0.940 -14.714 1.00 35.31 O ATOM 306 CB CYS A 22 11.541 -0.926 -12.913 1.00 21.13 C ATOM 307 SG CYS A 22 12.393 -2.534 -12.832 1.00 22.12 S ATOM 0 H CYS A 22 10.565 1.198 -12.125 1.00 14.24 H new ATOM 0 HA CYS A 22 12.977 -0.015 -11.596 1.00 43.20 H new ATOM 0 HB2 CYS A 22 10.655 -0.964 -12.280 1.00 21.13 H new ATOM 0 HB3 CYS A 22 11.197 -0.760 -13.934 1.00 21.13 H new ATOM 312 N ARG A 23 14.676 0.562 -13.284 1.00 62.52 N ATOM 313 CA ARG A 23 15.713 0.880 -14.256 1.00 60.32 C ATOM 314 C ARG A 23 16.038 -0.333 -15.122 1.00 33.44 C ATOM 315 O ARG A 23 16.011 -1.470 -14.652 1.00 1.02 O ATOM 316 CB ARG A 23 16.978 1.365 -13.545 1.00 32.15 C ATOM 317 CG ARG A 23 16.953 2.846 -13.199 1.00 4.34 C ATOM 318 CD ARG A 23 18.339 3.356 -12.836 1.00 32.31 C ATOM 319 NE ARG A 23 19.076 3.817 -14.009 1.00 33.20 N ATOM 320 CZ ARG A 23 20.110 4.649 -13.946 1.00 51.15 C ATOM 321 NH1 ARG A 23 20.526 5.109 -12.774 1.00 55.32 N1+ ATOM 322 NH2 ARG A 23 20.731 5.022 -15.058 1.00 61.52 N ATOM 0 H ARG A 23 15.028 0.297 -12.364 1.00 62.52 H new ATOM 0 HA ARG A 23 15.339 1.675 -14.900 1.00 60.32 H new ATOM 0 HB2 ARG A 23 17.114 0.789 -12.630 1.00 32.15 H new ATOM 0 HB3 ARG A 23 17.841 1.163 -14.179 1.00 32.15 H new ATOM 0 HG2 ARG A 23 16.566 3.412 -14.046 1.00 4.34 H new ATOM 0 HG3 ARG A 23 16.272 3.015 -12.365 1.00 4.34 H new ATOM 0 HD2 ARG A 23 18.249 4.173 -12.120 1.00 32.31 H new ATOM 0 HD3 ARG A 23 18.900 2.562 -12.344 1.00 32.31 H new ATOM 0 HE ARG A 23 18.781 3.482 -14.926 1.00 33.20 H new ATOM 0 HH11 ARG A 23 20.052 4.824 -11.917 1.00 55.32 H new ATOM 0 HH12 ARG A 23 21.320 5.748 -12.730 1.00 55.32 H new ATOM 0 HH21 ARG A 23 20.415 4.670 -15.961 1.00 61.52 H new ATOM 0 HH22 ARG A 23 21.525 5.661 -15.009 1.00 61.52 H new ATOM 336 N THR A 24 16.343 -0.082 -16.392 1.00 72.10 N ATOM 337 CA THR A 24 16.671 -1.153 -17.324 1.00 2.31 C ATOM 338 C THR A 24 18.134 -1.565 -17.197 1.00 22.43 C ATOM 339 O THR A 24 18.506 -2.683 -17.550 1.00 74.32 O ATOM 340 CB THR A 24 16.392 -0.734 -18.781 1.00 23.21 C ATOM 341 OG1 THR A 24 17.262 0.338 -19.158 1.00 73.23 O ATOM 342 CG2 THR A 24 14.944 -0.303 -18.952 1.00 15.22 C ATOM 0 H THR A 24 16.369 0.853 -16.798 1.00 72.10 H new ATOM 0 HA THR A 24 16.035 -2.000 -17.068 1.00 2.31 H new ATOM 0 HB THR A 24 16.577 -1.594 -19.425 1.00 23.21 H new ATOM 0 HG1 THR A 24 17.079 0.597 -20.085 1.00 73.23 H new ATOM 0 HG21 THR A 24 14.771 -0.012 -19.988 1.00 15.22 H new ATOM 0 HG22 THR A 24 14.285 -1.131 -18.693 1.00 15.22 H new ATOM 0 HG23 THR A 24 14.737 0.544 -18.298 1.00 15.22 H new ATOM 350 N ASP A 25 18.958 -0.653 -16.693 1.00 33.45 N ATOM 351 CA ASP A 25 20.380 -0.923 -16.517 1.00 42.45 C ATOM 352 C ASP A 25 20.672 -1.401 -15.099 1.00 55.24 C ATOM 353 O ASP A 25 21.510 -2.279 -14.887 1.00 14.42 O ATOM 354 CB ASP A 25 21.200 0.332 -16.824 1.00 32.54 C ATOM 355 CG ASP A 25 21.286 0.618 -18.311 1.00 51.25 C ATOM 356 OD1 ASP A 25 20.274 1.067 -18.888 1.00 44.14 O ATOM 357 OD2 ASP A 25 22.365 0.390 -18.898 1.00 51.32 O1- ATOM 0 H ASP A 25 18.666 0.279 -16.399 1.00 33.45 H new ATOM 0 HA ASP A 25 20.663 -1.713 -17.212 1.00 42.45 H new ATOM 0 HB2 ASP A 25 20.753 1.187 -16.318 1.00 32.54 H new ATOM 0 HB3 ASP A 25 22.206 0.213 -16.421 1.00 32.54 H new ATOM 362 N LEU A 26 19.977 -0.817 -14.129 1.00 23.44 N ATOM 363 CA LEU A 26 20.162 -1.183 -12.729 1.00 4.31 C ATOM 364 C LEU A 26 19.231 -2.327 -12.336 1.00 43.31 C ATOM 365 O LEU A 26 19.588 -3.180 -11.523 1.00 43.41 O ATOM 366 CB LEU A 26 19.908 0.027 -11.827 1.00 25.33 C ATOM 367 CG LEU A 26 21.038 1.055 -11.751 1.00 71.04 C ATOM 368 CD1 LEU A 26 22.327 0.398 -11.282 1.00 21.23 C ATOM 369 CD2 LEU A 26 21.240 1.726 -13.101 1.00 12.42 C ATOM 0 H LEU A 26 19.281 -0.088 -14.286 1.00 23.44 H new ATOM 0 HA LEU A 26 21.192 -1.516 -12.600 1.00 4.31 H new ATOM 0 HB2 LEU A 26 19.007 0.532 -12.175 1.00 25.33 H new ATOM 0 HB3 LEU A 26 19.702 -0.333 -10.819 1.00 25.33 H new ATOM 0 HG LEU A 26 20.759 1.820 -11.026 1.00 71.04 H new ATOM 0 HD11 LEU A 26 23.120 1.145 -11.234 1.00 21.23 H new ATOM 0 HD12 LEU A 26 22.176 -0.035 -10.293 1.00 21.23 H new ATOM 0 HD13 LEU A 26 22.611 -0.388 -11.982 1.00 21.23 H new ATOM 0 HD21 LEU A 26 22.048 2.454 -13.028 1.00 12.42 H new ATOM 0 HD22 LEU A 26 21.496 0.973 -13.847 1.00 12.42 H new ATOM 0 HD23 LEU A 26 20.321 2.232 -13.397 1.00 12.42 H new ATOM 381 N TYR A 27 18.039 -2.339 -12.921 1.00 73.34 N ATOM 382 CA TYR A 27 17.056 -3.377 -12.634 1.00 72.31 C ATOM 383 C TYR A 27 16.631 -3.334 -11.169 1.00 54.13 C ATOM 384 O TYR A 27 16.735 -4.328 -10.451 1.00 15.25 O ATOM 385 CB TYR A 27 17.628 -4.756 -12.970 1.00 1.11 C ATOM 386 CG TYR A 27 17.242 -5.253 -14.344 1.00 34.43 C ATOM 387 CD1 TYR A 27 17.150 -4.378 -15.420 1.00 55.44 C ATOM 388 CD2 TYR A 27 16.968 -6.597 -14.568 1.00 12.34 C ATOM 389 CE1 TYR A 27 16.796 -4.828 -16.678 1.00 34.44 C ATOM 390 CE2 TYR A 27 16.617 -7.055 -15.822 1.00 42.54 C ATOM 391 CZ TYR A 27 16.531 -6.167 -16.874 1.00 63.21 C ATOM 392 OH TYR A 27 16.179 -6.619 -18.125 1.00 60.14 O ATOM 0 H TYR A 27 17.730 -1.641 -13.597 1.00 73.34 H new ATOM 0 HA TYR A 27 16.179 -3.193 -13.254 1.00 72.31 H new ATOM 0 HB2 TYR A 27 18.715 -4.716 -12.899 1.00 1.11 H new ATOM 0 HB3 TYR A 27 17.286 -5.473 -12.224 1.00 1.11 H new ATOM 0 HD1 TYR A 27 17.359 -3.329 -15.271 1.00 55.44 H new ATOM 0 HD2 TYR A 27 17.031 -7.295 -13.747 1.00 12.34 H new ATOM 0 HE1 TYR A 27 16.727 -4.135 -17.503 1.00 34.44 H new ATOM 0 HE2 TYR A 27 16.411 -8.103 -15.979 1.00 42.54 H new ATOM 0 HH TYR A 27 16.027 -7.587 -18.092 1.00 60.14 H new ATOM 402 N TYR A 28 16.150 -2.175 -10.734 1.00 44.13 N ATOM 403 CA TYR A 28 15.710 -1.999 -9.356 1.00 64.20 C ATOM 404 C TYR A 28 14.753 -0.817 -9.235 1.00 63.44 C ATOM 405 O TYR A 28 14.919 0.202 -9.908 1.00 14.52 O ATOM 406 CB TYR A 28 16.914 -1.791 -8.436 1.00 20.12 C ATOM 407 CG TYR A 28 17.326 -0.342 -8.296 1.00 64.45 C ATOM 408 CD1 TYR A 28 17.733 0.394 -9.402 1.00 65.01 C ATOM 409 CD2 TYR A 28 17.307 0.289 -7.059 1.00 1.02 C ATOM 410 CE1 TYR A 28 18.111 1.717 -9.279 1.00 60.22 C ATOM 411 CE2 TYR A 28 17.682 1.613 -6.927 1.00 35.23 C ATOM 412 CZ TYR A 28 18.084 2.322 -8.039 1.00 55.23 C ATOM 413 OH TYR A 28 18.458 3.640 -7.913 1.00 44.20 O ATOM 0 H TYR A 28 16.055 -1.343 -11.316 1.00 44.13 H new ATOM 0 HA TYR A 28 15.182 -2.903 -9.053 1.00 64.20 H new ATOM 0 HB2 TYR A 28 16.680 -2.190 -7.449 1.00 20.12 H new ATOM 0 HB3 TYR A 28 17.758 -2.364 -8.820 1.00 20.12 H new ATOM 0 HD1 TYR A 28 17.754 -0.076 -10.374 1.00 65.01 H new ATOM 0 HD2 TYR A 28 16.994 -0.264 -6.186 1.00 1.02 H new ATOM 0 HE1 TYR A 28 18.426 2.275 -10.149 1.00 60.22 H new ATOM 0 HE2 TYR A 28 17.660 2.089 -5.958 1.00 35.23 H new ATOM 0 HH TYR A 28 18.381 3.914 -6.975 1.00 44.20 H new ATOM 423 N CYS A 29 13.752 -0.958 -8.374 1.00 4.53 N ATOM 424 CA CYS A 29 12.768 0.096 -8.163 1.00 34.50 C ATOM 425 C CYS A 29 13.424 1.344 -7.580 1.00 63.11 C ATOM 426 O CYS A 29 13.941 1.321 -6.464 1.00 31.01 O ATOM 427 CB CYS A 29 11.657 -0.393 -7.231 1.00 62.03 C ATOM 428 SG CYS A 29 10.764 -1.857 -7.843 1.00 2.52 S ATOM 0 H CYS A 29 13.601 -1.794 -7.810 1.00 4.53 H new ATOM 0 HA CYS A 29 12.335 0.353 -9.130 1.00 34.50 H new ATOM 0 HB2 CYS A 29 12.090 -0.625 -6.258 1.00 62.03 H new ATOM 0 HB3 CYS A 29 10.944 0.417 -7.078 1.00 62.03 H new ATOM 433 N ALA A 30 13.399 2.432 -8.343 1.00 72.35 N ATOM 434 CA ALA A 30 13.988 3.689 -7.902 1.00 12.11 C ATOM 435 C ALA A 30 12.927 4.621 -7.326 1.00 32.10 C ATOM 436 O ALA A 30 12.190 5.270 -8.067 1.00 51.21 O ATOM 437 CB ALA A 30 14.716 4.364 -9.054 1.00 11.34 C ATOM 0 H ALA A 30 12.976 2.467 -9.271 1.00 72.35 H new ATOM 0 HA ALA A 30 14.706 3.467 -7.113 1.00 12.11 H new ATOM 0 HB1 ALA A 30 15.151 5.302 -8.710 1.00 11.34 H new ATOM 0 HB2 ALA A 30 15.508 3.709 -9.418 1.00 11.34 H new ATOM 0 HB3 ALA A 30 14.012 4.565 -9.861 1.00 11.34 H new ATOM 443 N TRP A 31 12.856 4.680 -6.001 1.00 42.21 N ATOM 444 CA TRP A 31 11.883 5.533 -5.326 1.00 13.52 C ATOM 445 C TRP A 31 12.182 7.006 -5.581 1.00 54.02 C ATOM 446 O TRP A 31 13.185 7.537 -5.106 1.00 54.21 O ATOM 447 CB TRP A 31 11.885 5.252 -3.822 1.00 3.31 C ATOM 448 CG TRP A 31 10.816 5.992 -3.079 1.00 21.33 C ATOM 449 CD1 TRP A 31 10.806 7.321 -2.762 1.00 32.04 C ATOM 450 CD2 TRP A 31 9.600 5.444 -2.557 1.00 63.04 C ATOM 451 NE1 TRP A 31 9.657 7.632 -2.074 1.00 1.42 N ATOM 452 CE2 TRP A 31 8.901 6.498 -1.937 1.00 15.00 C ATOM 453 CE3 TRP A 31 9.032 4.168 -2.556 1.00 41.33 C ATOM 454 CZ2 TRP A 31 7.665 6.312 -1.322 1.00 5.24 C ATOM 455 CZ3 TRP A 31 7.806 3.983 -1.945 1.00 75.01 C ATOM 456 CH2 TRP A 31 7.133 5.051 -1.336 1.00 42.20 C ATOM 0 H TRP A 31 13.459 4.149 -5.373 1.00 42.21 H new ATOM 0 HA TRP A 31 10.896 5.307 -5.729 1.00 13.52 H new ATOM 0 HB2 TRP A 31 11.756 4.182 -3.659 1.00 3.31 H new ATOM 0 HB3 TRP A 31 12.857 5.522 -3.410 1.00 3.31 H new ATOM 0 HD1 TRP A 31 11.586 8.024 -3.015 1.00 32.04 H new ATOM 0 HE1 TRP A 31 9.408 8.557 -1.723 1.00 1.42 H new ATOM 0 HE3 TRP A 31 9.542 3.340 -3.025 1.00 41.33 H new ATOM 0 HZ2 TRP A 31 7.145 7.133 -0.851 1.00 5.24 H new ATOM 0 HZ3 TRP A 31 7.359 3.000 -1.937 1.00 75.01 H new ATOM 0 HH2 TRP A 31 6.175 4.875 -0.868 1.00 42.20 H new ATOM 467 N ASP A 32 11.305 7.662 -6.334 1.00 74.03 N ATOM 468 CA ASP A 32 11.474 9.075 -6.650 1.00 75.23 C ATOM 469 C ASP A 32 10.124 9.744 -6.888 1.00 71.44 C ATOM 470 O ASP A 32 9.815 10.773 -6.290 1.00 22.11 O ATOM 471 CB ASP A 32 12.365 9.240 -7.883 1.00 3.31 C ATOM 472 CG ASP A 32 12.825 10.672 -8.076 1.00 44.11 C ATOM 473 OD1 ASP A 32 12.597 11.497 -7.166 1.00 41.34 O ATOM 474 OD2 ASP A 32 13.416 10.966 -9.136 1.00 24.24 O1- ATOM 0 H ASP A 32 10.470 7.237 -6.737 1.00 74.03 H new ATOM 0 HA ASP A 32 11.953 9.558 -5.798 1.00 75.23 H new ATOM 0 HB2 ASP A 32 13.236 8.591 -7.788 1.00 3.31 H new ATOM 0 HB3 ASP A 32 11.819 8.914 -8.769 1.00 3.31 H new ATOM 479 N GLY A 33 9.322 9.152 -7.769 1.00 33.45 N ATOM 480 CA GLY A 33 8.016 9.704 -8.071 1.00 61.24 C ATOM 481 C GLY A 33 8.043 10.632 -9.270 1.00 25.24 C ATOM 482 O GLY A 33 7.019 10.851 -9.919 1.00 71.11 O ATOM 0 H GLY A 33 9.555 8.300 -8.278 1.00 33.45 H new ATOM 0 HA2 GLY A 33 7.316 8.890 -8.261 1.00 61.24 H new ATOM 0 HA3 GLY A 33 7.645 10.248 -7.202 1.00 61.24 H new ATOM 486 N THR A 34 9.217 11.181 -9.566 1.00 63.52 N ATOM 487 CA THR A 34 9.372 12.093 -10.693 1.00 13.13 C ATOM 488 C THR A 34 10.650 11.794 -11.468 1.00 62.52 C ATOM 489 O THR A 34 11.751 11.873 -10.924 1.00 61.05 O ATOM 490 CB THR A 34 9.398 13.560 -10.227 1.00 40.20 C ATOM 491 OG1 THR A 34 10.504 13.775 -9.343 1.00 44.04 O ATOM 492 CG2 THR A 34 8.101 13.929 -9.524 1.00 75.33 C ATOM 0 H THR A 34 10.075 11.010 -9.041 1.00 63.52 H new ATOM 0 HA THR A 34 8.511 11.942 -11.345 1.00 13.13 H new ATOM 0 HB THR A 34 9.508 14.194 -11.107 1.00 40.20 H new ATOM 0 HG1 THR A 34 11.277 13.260 -9.655 1.00 44.04 H new ATOM 0 HG21 THR A 34 8.144 14.970 -9.204 1.00 75.33 H new ATOM 0 HG22 THR A 34 7.264 13.794 -10.210 1.00 75.33 H new ATOM 0 HG23 THR A 34 7.964 13.288 -8.654 1.00 75.33 H new ATOM 500 N PHE A 35 10.495 11.452 -12.744 1.00 24.34 N ATOM 501 CA PHE A 35 11.638 11.141 -13.594 1.00 43.45 C ATOM 502 C PHE A 35 11.193 10.901 -15.034 1.00 21.20 C ATOM 503 O PHE A 35 10.025 10.617 -15.294 1.00 3.31 O ATOM 504 CB PHE A 35 12.376 9.910 -13.065 1.00 21.53 C ATOM 505 CG PHE A 35 11.499 8.698 -12.926 1.00 60.01 C ATOM 506 CD1 PHE A 35 10.989 8.333 -11.692 1.00 14.44 C ATOM 507 CD2 PHE A 35 11.185 7.925 -14.032 1.00 4.44 C ATOM 508 CE1 PHE A 35 10.182 7.220 -11.562 1.00 11.21 C ATOM 509 CE2 PHE A 35 10.379 6.809 -13.908 1.00 53.12 C ATOM 510 CZ PHE A 35 9.875 6.456 -12.672 1.00 30.32 C ATOM 0 H PHE A 35 9.591 11.384 -13.211 1.00 24.34 H new ATOM 0 HA PHE A 35 12.315 11.995 -13.577 1.00 43.45 H new ATOM 0 HB2 PHE A 35 13.202 9.676 -13.736 1.00 21.53 H new ATOM 0 HB3 PHE A 35 12.811 10.147 -12.094 1.00 21.53 H new ATOM 0 HD1 PHE A 35 11.225 8.926 -10.821 1.00 14.44 H new ATOM 0 HD2 PHE A 35 11.574 8.197 -15.002 1.00 4.44 H new ATOM 0 HE1 PHE A 35 9.791 6.947 -10.593 1.00 11.21 H new ATOM 0 HE2 PHE A 35 10.144 6.213 -14.778 1.00 53.12 H new ATOM 0 HZ PHE A 35 9.243 5.586 -12.573 1.00 30.32 H new