USER MOD reduce.3.24.130724 H: found=0, std=0, add=247, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 244 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 18 LYS NZ :NH3+ -141:sc= -0.0277 (180deg=-0.378) USER MOD Set 1.2: A 19 HIS : no HD1:sc= -0.986 X(o=-1,f=-0.67) USER MOD Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0654) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc=0.000788 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 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 1.019 0.351 -0.363 1.00 74.33 N ATOM 2 CA SER A 1 2.184 0.106 -1.205 1.00 21.34 C ATOM 3 C SER A 1 2.073 -1.244 -1.905 1.00 71.34 C ATOM 4 O SER A 1 2.286 -2.292 -1.295 1.00 70.12 O ATOM 5 CB SER A 1 3.464 0.154 -0.367 1.00 22.10 C ATOM 6 OG SER A 1 3.949 1.482 -0.255 1.00 13.30 O ATOM 0 H1 SER A 1 1.116 1.275 0.104 1.00 74.33 H new ATOM 0 H2 SER A 1 0.160 0.348 -0.949 1.00 74.33 H new ATOM 0 H3 SER A 1 0.949 -0.395 0.358 1.00 74.33 H new ATOM 0 HA SER A 1 2.224 0.888 -1.964 1.00 21.34 H new ATOM 0 HB2 SER A 1 3.268 -0.250 0.626 1.00 22.10 H new ATOM 0 HB3 SER A 1 4.226 -0.478 -0.824 1.00 22.10 H new ATOM 0 HG SER A 1 4.766 1.487 0.286 1.00 13.30 H new ATOM 12 N GLU A 2 1.739 -1.211 -3.192 1.00 3.21 N ATOM 13 CA GLU A 2 1.600 -2.432 -3.976 1.00 22.02 C ATOM 14 C GLU A 2 2.804 -2.633 -4.891 1.00 22.14 C ATOM 15 O GLU A 2 2.726 -3.347 -5.892 1.00 43.34 O ATOM 16 CB GLU A 2 0.316 -2.386 -4.808 1.00 41.25 C ATOM 17 CG GLU A 2 0.324 -1.308 -5.880 1.00 33.42 C ATOM 18 CD GLU A 2 -0.984 -1.236 -6.643 1.00 20.34 C ATOM 19 OE1 GLU A 2 -1.342 -2.234 -7.303 1.00 20.24 O ATOM 20 OE2 GLU A 2 -1.651 -0.181 -6.582 1.00 22.03 O1- ATOM 0 H GLU A 2 1.560 -0.352 -3.713 1.00 3.21 H new ATOM 0 HA GLU A 2 1.548 -3.273 -3.284 1.00 22.02 H new ATOM 0 HB2 GLU A 2 0.165 -3.356 -5.281 1.00 41.25 H new ATOM 0 HB3 GLU A 2 -0.532 -2.220 -4.144 1.00 41.25 H new ATOM 0 HG2 GLU A 2 0.524 -0.342 -5.417 1.00 33.42 H new ATOM 0 HG3 GLU A 2 1.138 -1.501 -6.579 1.00 33.42 H new ATOM 27 N CYS A 3 3.918 -1.998 -4.540 1.00 72.21 N ATOM 28 CA CYS A 3 5.139 -2.105 -5.328 1.00 23.32 C ATOM 29 C CYS A 3 6.312 -2.548 -4.458 1.00 52.45 C ATOM 30 O CYS A 3 6.221 -2.546 -3.230 1.00 31.55 O ATOM 31 CB CYS A 3 5.461 -0.765 -5.992 1.00 3.33 C ATOM 32 SG CYS A 3 5.219 0.680 -4.909 1.00 44.42 S ATOM 0 H CYS A 3 3.999 -1.404 -3.715 1.00 72.21 H new ATOM 0 HA CYS A 3 4.978 -2.857 -6.100 1.00 23.32 H new ATOM 0 HB2 CYS A 3 6.496 -0.780 -6.333 1.00 3.33 H new ATOM 0 HB3 CYS A 3 4.835 -0.651 -6.877 1.00 3.33 H new ATOM 37 N ARG A 4 7.411 -2.926 -5.102 1.00 40.53 N ATOM 38 CA ARG A 4 8.600 -3.373 -4.386 1.00 34.14 C ATOM 39 C ARG A 4 9.448 -2.183 -3.948 1.00 32.42 C ATOM 40 O ARG A 4 9.730 -1.282 -4.739 1.00 71.00 O ATOM 41 CB ARG A 4 9.431 -4.308 -5.267 1.00 55.34 C ATOM 42 CG ARG A 4 8.599 -5.338 -6.014 1.00 2.03 C ATOM 43 CD ARG A 4 9.449 -6.140 -6.988 1.00 4.40 C ATOM 44 NE ARG A 4 9.812 -7.448 -6.449 1.00 40.22 N ATOM 45 CZ ARG A 4 8.939 -8.429 -6.249 1.00 0.30 C ATOM 46 NH1 ARG A 4 7.658 -8.251 -6.542 1.00 63.31 N1+ ATOM 47 NH2 ARG A 4 9.346 -9.591 -5.755 1.00 72.40 N ATOM 0 H ARG A 4 7.503 -2.932 -6.118 1.00 40.53 H new ATOM 0 HA ARG A 4 8.277 -3.915 -3.497 1.00 34.14 H new ATOM 0 HB2 ARG A 4 9.990 -3.712 -5.988 1.00 55.34 H new ATOM 0 HB3 ARG A 4 10.162 -4.825 -4.646 1.00 55.34 H new ATOM 0 HG2 ARG A 4 8.127 -6.013 -5.300 1.00 2.03 H new ATOM 0 HG3 ARG A 4 7.798 -4.836 -6.556 1.00 2.03 H new ATOM 0 HD2 ARG A 4 8.903 -6.272 -7.922 1.00 4.40 H new ATOM 0 HD3 ARG A 4 10.355 -5.581 -7.224 1.00 4.40 H new ATOM 0 HE ARG A 4 10.790 -7.618 -6.213 1.00 40.22 H new ATOM 0 HH11 ARG A 4 7.341 -7.359 -6.922 1.00 63.31 H new ATOM 0 HH12 ARG A 4 6.990 -9.006 -6.387 1.00 63.31 H new ATOM 0 HH21 ARG A 4 10.330 -9.732 -5.528 1.00 72.40 H new ATOM 0 HH22 ARG A 4 8.675 -10.343 -5.602 1.00 72.40 H new ATOM 61 N TYR A 5 9.855 -2.187 -2.684 1.00 12.35 N ATOM 62 CA TYR A 5 10.668 -1.106 -2.138 1.00 0.42 C ATOM 63 C TYR A 5 12.011 -1.020 -2.858 1.00 21.55 C ATOM 64 O TYR A 5 12.362 -1.896 -3.650 1.00 40.25 O ATOM 65 CB TYR A 5 10.893 -1.316 -0.640 1.00 44.45 C ATOM 66 CG TYR A 5 9.963 -0.503 0.232 1.00 32.11 C ATOM 67 CD1 TYR A 5 9.042 -1.123 1.066 1.00 2.41 C ATOM 68 CD2 TYR A 5 10.004 0.886 0.220 1.00 54.34 C ATOM 69 CE1 TYR A 5 8.189 -0.384 1.863 1.00 64.52 C ATOM 70 CE2 TYR A 5 9.156 1.633 1.014 1.00 50.21 C ATOM 71 CZ TYR A 5 8.250 0.994 1.833 1.00 45.44 C ATOM 72 OH TYR A 5 7.403 1.733 2.627 1.00 23.13 O ATOM 0 H TYR A 5 9.635 -2.927 -2.017 1.00 12.35 H new ATOM 0 HA TYR A 5 10.133 -0.169 -2.290 1.00 0.42 H new ATOM 0 HB2 TYR A 5 10.765 -2.373 -0.407 1.00 44.45 H new ATOM 0 HB3 TYR A 5 11.924 -1.058 -0.396 1.00 44.45 H new ATOM 0 HD1 TYR A 5 8.992 -2.202 1.092 1.00 2.41 H new ATOM 0 HD2 TYR A 5 10.711 1.390 -0.422 1.00 54.34 H new ATOM 0 HE1 TYR A 5 7.478 -0.882 2.506 1.00 64.52 H new ATOM 0 HE2 TYR A 5 9.203 2.712 0.993 1.00 50.21 H new ATOM 0 HH TYR A 5 7.575 2.688 2.489 1.00 23.13 H new ATOM 82 N LEU A 6 12.757 0.042 -2.577 1.00 32.24 N ATOM 83 CA LEU A 6 14.063 0.244 -3.196 1.00 72.41 C ATOM 84 C LEU A 6 14.863 -1.054 -3.219 1.00 64.43 C ATOM 85 O LEU A 6 14.905 -1.785 -2.229 1.00 61.20 O ATOM 86 CB LEU A 6 14.843 1.325 -2.445 1.00 2.51 C ATOM 87 CG LEU A 6 15.935 2.041 -3.242 1.00 43.01 C ATOM 88 CD1 LEU A 6 15.361 3.246 -3.970 1.00 54.24 C ATOM 89 CD2 LEU A 6 17.074 2.462 -2.325 1.00 52.12 C ATOM 0 H LEU A 6 12.481 0.776 -1.925 1.00 32.24 H new ATOM 0 HA LEU A 6 13.904 0.568 -4.225 1.00 72.41 H new ATOM 0 HB2 LEU A 6 14.135 2.072 -2.085 1.00 2.51 H new ATOM 0 HB3 LEU A 6 15.301 0.870 -1.567 1.00 2.51 H new ATOM 0 HG LEU A 6 16.330 1.348 -3.985 1.00 43.01 H new ATOM 0 HD11 LEU A 6 16.152 3.743 -4.531 1.00 54.24 H new ATOM 0 HD12 LEU A 6 14.580 2.918 -4.656 1.00 54.24 H new ATOM 0 HD13 LEU A 6 14.939 3.942 -3.245 1.00 54.24 H new ATOM 0 HD21 LEU A 6 17.842 2.970 -2.908 1.00 52.12 H new ATOM 0 HD22 LEU A 6 16.694 3.138 -1.559 1.00 52.12 H new ATOM 0 HD23 LEU A 6 17.503 1.580 -1.850 1.00 52.12 H new ATOM 101 N PHE A 7 15.498 -1.332 -4.352 1.00 41.05 N ATOM 102 CA PHE A 7 16.298 -2.542 -4.503 1.00 52.12 C ATOM 103 C PHE A 7 15.443 -3.788 -4.298 1.00 40.21 C ATOM 104 O PHE A 7 15.846 -4.725 -3.609 1.00 5.32 O ATOM 105 CB PHE A 7 17.460 -2.538 -3.507 1.00 60.43 C ATOM 106 CG PHE A 7 18.482 -1.471 -3.782 1.00 11.30 C ATOM 107 CD1 PHE A 7 18.594 -0.369 -2.949 1.00 13.42 C ATOM 108 CD2 PHE A 7 19.329 -1.570 -4.874 1.00 31.42 C ATOM 109 CE1 PHE A 7 19.533 0.614 -3.200 1.00 3.14 C ATOM 110 CE2 PHE A 7 20.270 -0.591 -5.129 1.00 13.15 C ATOM 111 CZ PHE A 7 20.371 0.503 -4.291 1.00 61.30 C ATOM 0 H PHE A 7 15.474 -0.736 -5.179 1.00 41.05 H new ATOM 0 HA PHE A 7 16.697 -2.559 -5.517 1.00 52.12 H new ATOM 0 HB2 PHE A 7 17.065 -2.401 -2.500 1.00 60.43 H new ATOM 0 HB3 PHE A 7 17.949 -3.512 -3.527 1.00 60.43 H new ATOM 0 HD1 PHE A 7 17.940 -0.277 -2.094 1.00 13.42 H new ATOM 0 HD2 PHE A 7 19.253 -2.422 -5.533 1.00 31.42 H new ATOM 0 HE1 PHE A 7 19.611 1.468 -2.543 1.00 3.14 H new ATOM 0 HE2 PHE A 7 20.926 -0.681 -5.982 1.00 13.15 H new ATOM 0 HZ PHE A 7 21.105 1.270 -4.489 1.00 61.30 H new ATOM 121 N GLY A 8 14.259 -3.792 -4.902 1.00 5.35 N ATOM 122 CA GLY A 8 13.365 -4.928 -4.774 1.00 71.54 C ATOM 123 C GLY A 8 13.660 -6.017 -5.787 1.00 51.24 C ATOM 124 O GLY A 8 12.996 -7.052 -5.807 1.00 35.43 O ATOM 0 H GLY A 8 13.903 -3.029 -5.478 1.00 5.35 H new ATOM 0 HA2 GLY A 8 13.448 -5.340 -3.768 1.00 71.54 H new ATOM 0 HA3 GLY A 8 12.336 -4.592 -4.897 1.00 71.54 H new ATOM 128 N GLY A 9 14.660 -5.781 -6.631 1.00 52.05 N ATOM 129 CA GLY A 9 15.023 -6.758 -7.641 1.00 44.25 C ATOM 130 C GLY A 9 13.978 -6.881 -8.732 1.00 50.22 C ATOM 131 O GLY A 9 13.539 -7.983 -9.060 1.00 4.32 O ATOM 0 H GLY A 9 15.225 -4.932 -6.633 1.00 52.05 H new ATOM 0 HA2 GLY A 9 15.977 -6.478 -8.087 1.00 44.25 H new ATOM 0 HA3 GLY A 9 15.165 -7.729 -7.168 1.00 44.25 H new ATOM 135 N CYS A 10 13.575 -5.746 -9.294 1.00 42.55 N ATOM 136 CA CYS A 10 12.573 -5.730 -10.353 1.00 13.14 C ATOM 137 C CYS A 10 13.217 -5.964 -11.715 1.00 3.32 C ATOM 138 O CYS A 10 14.434 -6.117 -11.822 1.00 4.52 O ATOM 139 CB CYS A 10 11.822 -4.397 -10.353 1.00 72.22 C ATOM 140 SG CYS A 10 12.822 -2.981 -10.914 1.00 32.34 S ATOM 0 H CYS A 10 13.927 -4.825 -9.033 1.00 42.55 H new ATOM 0 HA CYS A 10 11.866 -6.537 -10.162 1.00 13.14 H new ATOM 0 HB2 CYS A 10 10.945 -4.486 -10.995 1.00 72.22 H new ATOM 0 HB3 CYS A 10 11.460 -4.196 -9.345 1.00 72.22 H new ATOM 145 N LYS A 11 12.393 -5.990 -12.757 1.00 62.05 N ATOM 146 CA LYS A 11 12.881 -6.203 -14.115 1.00 32.33 C ATOM 147 C LYS A 11 12.335 -5.139 -15.062 1.00 12.44 C ATOM 148 O LYS A 11 13.031 -4.688 -15.972 1.00 12.21 O ATOM 149 CB LYS A 11 12.480 -7.595 -14.610 1.00 32.25 C ATOM 150 CG LYS A 11 13.088 -8.727 -13.800 1.00 34.31 C ATOM 151 CD LYS A 11 13.014 -10.049 -14.545 1.00 51.32 C ATOM 152 CE LYS A 11 13.547 -11.195 -13.700 1.00 2.34 C ATOM 153 NZ LYS A 11 12.634 -11.523 -12.570 1.00 12.24 N1+ ATOM 0 H LYS A 11 11.383 -5.866 -12.687 1.00 62.05 H new ATOM 0 HA LYS A 11 13.968 -6.128 -14.100 1.00 32.33 H new ATOM 0 HB2 LYS A 11 11.394 -7.682 -14.582 1.00 32.25 H new ATOM 0 HB3 LYS A 11 12.782 -7.702 -15.652 1.00 32.25 H new ATOM 0 HG2 LYS A 11 14.128 -8.495 -13.572 1.00 34.31 H new ATOM 0 HG3 LYS A 11 12.565 -8.815 -12.848 1.00 34.31 H new ATOM 0 HD2 LYS A 11 11.981 -10.252 -14.826 1.00 51.32 H new ATOM 0 HD3 LYS A 11 13.588 -9.980 -15.469 1.00 51.32 H new ATOM 0 HE2 LYS A 11 13.680 -12.077 -14.327 1.00 2.34 H new ATOM 0 HE3 LYS A 11 14.529 -10.931 -13.308 1.00 2.34 H new ATOM 0 HZ1 LYS A 11 12.951 -12.401 -12.111 1.00 12.24 H new ATOM 0 HZ2 LYS A 11 12.645 -10.747 -11.878 1.00 12.24 H new ATOM 0 HZ3 LYS A 11 11.667 -11.651 -12.931 1.00 12.24 H new ATOM 167 N THR A 12 11.086 -4.740 -14.842 1.00 33.34 N ATOM 168 CA THR A 12 10.448 -3.730 -15.676 1.00 74.44 C ATOM 169 C THR A 12 9.719 -2.696 -14.825 1.00 61.32 C ATOM 170 O THR A 12 9.468 -2.916 -13.639 1.00 33.41 O ATOM 171 CB THR A 12 9.448 -4.364 -16.661 1.00 12.12 C ATOM 172 OG1 THR A 12 8.484 -5.145 -15.947 1.00 74.21 O ATOM 173 CG2 THR A 12 10.170 -5.240 -17.674 1.00 74.35 C ATOM 0 H THR A 12 10.496 -5.102 -14.092 1.00 33.34 H new ATOM 0 HA THR A 12 11.241 -3.239 -16.241 1.00 74.44 H new ATOM 0 HB THR A 12 8.939 -3.562 -17.195 1.00 12.12 H new ATOM 0 HG1 THR A 12 7.851 -5.543 -16.581 1.00 74.21 H new ATOM 0 HG21 THR A 12 9.444 -5.677 -18.360 1.00 74.35 H new ATOM 0 HG22 THR A 12 10.882 -4.635 -18.236 1.00 74.35 H new ATOM 0 HG23 THR A 12 10.702 -6.036 -17.153 1.00 74.35 H new ATOM 181 N THR A 13 9.381 -1.565 -15.437 1.00 12.45 N ATOM 182 CA THR A 13 8.680 -0.497 -14.735 1.00 60.12 C ATOM 183 C THR A 13 7.351 -0.987 -14.173 1.00 14.34 C ATOM 184 O THR A 13 6.915 -0.544 -13.111 1.00 4.41 O ATOM 185 CB THR A 13 8.422 0.707 -15.661 1.00 4.15 C ATOM 186 OG1 THR A 13 9.585 0.979 -16.450 1.00 13.34 O ATOM 187 CG2 THR A 13 8.051 1.942 -14.852 1.00 74.33 C ATOM 0 H THR A 13 9.581 -1.365 -16.417 1.00 12.45 H new ATOM 0 HA THR A 13 9.323 -0.183 -13.913 1.00 60.12 H new ATOM 0 HB THR A 13 7.589 0.458 -16.319 1.00 4.15 H new ATOM 0 HG1 THR A 13 9.411 1.745 -17.036 1.00 13.34 H new ATOM 0 HG21 THR A 13 7.873 2.779 -15.527 1.00 74.33 H new ATOM 0 HG22 THR A 13 7.147 1.742 -14.276 1.00 74.33 H new ATOM 0 HG23 THR A 13 8.866 2.190 -14.173 1.00 74.33 H new ATOM 195 N ALA A 14 6.711 -1.902 -14.893 1.00 74.14 N ATOM 196 CA ALA A 14 5.432 -2.455 -14.464 1.00 31.12 C ATOM 197 C ALA A 14 5.571 -3.199 -13.140 1.00 2.23 C ATOM 198 O ALA A 14 4.607 -3.333 -12.388 1.00 20.44 O ATOM 199 CB ALA A 14 4.870 -3.379 -15.534 1.00 54.25 C ATOM 0 H ALA A 14 7.057 -2.276 -15.776 1.00 74.14 H new ATOM 0 HA ALA A 14 4.739 -1.627 -14.314 1.00 31.12 H new ATOM 0 HB1 ALA A 14 3.915 -3.784 -15.200 1.00 54.25 H new ATOM 0 HB2 ALA A 14 4.723 -2.819 -16.458 1.00 54.25 H new ATOM 0 HB3 ALA A 14 5.569 -4.196 -15.712 1.00 54.25 H new ATOM 205 N ASP A 15 6.778 -3.681 -12.862 1.00 51.31 N ATOM 206 CA ASP A 15 7.044 -4.411 -11.628 1.00 42.14 C ATOM 207 C ASP A 15 6.916 -3.495 -10.415 1.00 72.54 C ATOM 208 O ASP A 15 6.583 -3.943 -9.318 1.00 75.32 O ATOM 209 CB ASP A 15 8.442 -5.032 -11.668 1.00 54.21 C ATOM 210 CG ASP A 15 8.598 -6.032 -12.796 1.00 61.12 C ATOM 211 OD1 ASP A 15 9.707 -6.588 -12.946 1.00 31.22 O ATOM 212 OD2 ASP A 15 7.613 -6.260 -13.530 1.00 3.21 O1- ATOM 0 H ASP A 15 7.587 -3.579 -13.475 1.00 51.31 H new ATOM 0 HA ASP A 15 6.304 -5.206 -11.540 1.00 42.14 H new ATOM 0 HB2 ASP A 15 9.184 -4.242 -11.781 1.00 54.21 H new ATOM 0 HB3 ASP A 15 8.645 -5.526 -10.718 1.00 54.21 H new ATOM 217 N CYS A 16 7.182 -2.209 -10.621 1.00 35.42 N ATOM 218 CA CYS A 16 7.097 -1.229 -9.546 1.00 2.32 C ATOM 219 C CYS A 16 5.943 -0.259 -9.781 1.00 74.44 C ATOM 220 O CYS A 16 5.305 -0.282 -10.835 1.00 24.54 O ATOM 221 CB CYS A 16 8.412 -0.455 -9.429 1.00 62.30 C ATOM 222 SG CYS A 16 9.901 -1.478 -9.664 1.00 35.11 S ATOM 0 H CYS A 16 7.458 -1.822 -11.523 1.00 35.42 H new ATOM 0 HA CYS A 16 6.913 -1.765 -8.615 1.00 2.32 H new ATOM 0 HB2 CYS A 16 8.416 0.348 -10.167 1.00 62.30 H new ATOM 0 HB3 CYS A 16 8.458 0.015 -8.447 1.00 62.30 H new ATOM 227 N CYS A 17 5.680 0.590 -8.794 1.00 13.54 N ATOM 228 CA CYS A 17 4.604 1.569 -8.894 1.00 70.01 C ATOM 229 C CYS A 17 5.122 2.895 -9.441 1.00 72.34 C ATOM 230 O CYS A 17 6.327 3.083 -9.606 1.00 23.21 O ATOM 231 CB CYS A 17 3.958 1.786 -7.524 1.00 42.31 C ATOM 232 SG CYS A 17 5.123 2.314 -6.227 1.00 12.11 S ATOM 0 H CYS A 17 6.197 0.620 -7.915 1.00 13.54 H new ATOM 0 HA CYS A 17 3.856 1.181 -9.585 1.00 70.01 H new ATOM 0 HB2 CYS A 17 3.173 2.536 -7.619 1.00 42.31 H new ATOM 0 HB3 CYS A 17 3.477 0.859 -7.210 1.00 42.31 H new ATOM 237 N LYS A 18 4.202 3.812 -9.721 1.00 24.14 N ATOM 238 CA LYS A 18 4.565 5.123 -10.248 1.00 34.03 C ATOM 239 C LYS A 18 5.641 5.778 -9.388 1.00 73.31 C ATOM 240 O LYS A 18 6.595 6.359 -9.905 1.00 12.41 O ATOM 241 CB LYS A 18 3.331 6.027 -10.316 1.00 30.01 C ATOM 242 CG LYS A 18 2.609 6.171 -8.988 1.00 32.43 C ATOM 243 CD LYS A 18 1.159 6.582 -9.183 1.00 21.22 C ATOM 244 CE LYS A 18 0.429 6.701 -7.854 1.00 4.12 C ATOM 245 NZ LYS A 18 0.507 5.440 -7.064 1.00 52.51 N1+ ATOM 0 H LYS A 18 3.200 3.672 -9.592 1.00 24.14 H new ATOM 0 HA LYS A 18 4.964 4.985 -11.253 1.00 34.03 H new ATOM 0 HB2 LYS A 18 3.633 7.015 -10.665 1.00 30.01 H new ATOM 0 HB3 LYS A 18 2.638 5.626 -11.055 1.00 30.01 H new ATOM 0 HG2 LYS A 18 2.651 5.226 -8.446 1.00 32.43 H new ATOM 0 HG3 LYS A 18 3.119 6.913 -8.374 1.00 32.43 H new ATOM 0 HD2 LYS A 18 1.118 7.536 -9.708 1.00 21.22 H new ATOM 0 HD3 LYS A 18 0.654 5.849 -9.812 1.00 21.22 H new ATOM 0 HE2 LYS A 18 0.858 7.519 -7.276 1.00 4.12 H new ATOM 0 HE3 LYS A 18 -0.616 6.952 -8.035 1.00 4.12 H new ATOM 0 HZ1 LYS A 18 -0.404 5.269 -6.592 1.00 52.51 H new ATOM 0 HZ2 LYS A 18 0.722 4.645 -7.699 1.00 52.51 H new ATOM 0 HZ3 LYS A 18 1.257 5.524 -6.349 1.00 52.51 H new ATOM 259 N HIS A 19 5.481 5.678 -8.072 1.00 24.55 N ATOM 260 CA HIS A 19 6.441 6.259 -7.140 1.00 30.43 C ATOM 261 C HIS A 19 7.858 5.784 -7.452 1.00 24.03 C ATOM 262 O HIS A 19 8.828 6.510 -7.236 1.00 24.22 O ATOM 263 CB HIS A 19 6.074 5.893 -5.702 1.00 23.21 C ATOM 264 CG HIS A 19 4.677 6.281 -5.323 1.00 60.12 C ATOM 265 ND1 HIS A 19 4.023 5.761 -4.226 1.00 2.41 N ATOM 266 CD2 HIS A 19 3.812 7.146 -5.901 1.00 4.12 C ATOM 267 CE1 HIS A 19 2.814 6.288 -4.147 1.00 25.42 C ATOM 268 NE2 HIS A 19 2.661 7.133 -5.151 1.00 51.34 N ATOM 0 H HIS A 19 4.697 5.201 -7.627 1.00 24.55 H new ATOM 0 HA HIS A 19 6.407 7.343 -7.251 1.00 30.43 H new ATOM 0 HB2 HIS A 19 6.193 4.818 -5.568 1.00 23.21 H new ATOM 0 HB3 HIS A 19 6.774 6.378 -5.022 1.00 23.21 H new ATOM 0 HD2 HIS A 19 3.993 7.737 -6.787 1.00 4.12 H new ATOM 0 HE1 HIS A 19 2.076 6.066 -3.390 1.00 25.42 H new ATOM 0 HE2 HIS A 19 1.825 7.686 -5.339 1.00 51.34 H new ATOM 276 N LEU A 20 7.967 4.562 -7.961 1.00 31.24 N ATOM 277 CA LEU A 20 9.266 3.990 -8.302 1.00 22.12 C ATOM 278 C LEU A 20 9.469 3.967 -9.814 1.00 64.53 C ATOM 279 O LEU A 20 8.536 4.204 -10.580 1.00 3.21 O ATOM 280 CB LEU A 20 9.384 2.573 -7.739 1.00 62.02 C ATOM 281 CG LEU A 20 9.030 2.407 -6.260 1.00 53.41 C ATOM 282 CD1 LEU A 20 8.430 1.033 -6.006 1.00 54.11 C ATOM 283 CD2 LEU A 20 10.260 2.624 -5.389 1.00 14.21 C ATOM 0 H LEU A 20 7.174 3.949 -8.147 1.00 31.24 H new ATOM 0 HA LEU A 20 10.040 4.616 -7.859 1.00 22.12 H new ATOM 0 HB2 LEU A 20 8.738 1.917 -8.322 1.00 62.02 H new ATOM 0 HB3 LEU A 20 10.407 2.228 -7.888 1.00 62.02 H new ATOM 0 HG LEU A 20 8.287 3.160 -5.997 1.00 53.41 H new ATOM 0 HD11 LEU A 20 8.184 0.933 -4.949 1.00 54.11 H new ATOM 0 HD12 LEU A 20 7.525 0.916 -6.601 1.00 54.11 H new ATOM 0 HD13 LEU A 20 9.150 0.264 -6.285 1.00 54.11 H new ATOM 0 HD21 LEU A 20 9.989 2.502 -4.340 1.00 14.21 H new ATOM 0 HD22 LEU A 20 11.026 1.895 -5.653 1.00 14.21 H new ATOM 0 HD23 LEU A 20 10.646 3.631 -5.549 1.00 14.21 H new ATOM 295 N GLY A 21 10.697 3.678 -10.236 1.00 44.12 N ATOM 296 CA GLY A 21 11.000 3.627 -11.654 1.00 63.11 C ATOM 297 C GLY A 21 12.010 2.547 -11.992 1.00 44.30 C ATOM 298 O GLY A 21 13.212 2.806 -12.046 1.00 41.21 O ATOM 0 H GLY A 21 11.486 3.479 -9.621 1.00 44.12 H new ATOM 0 HA2 GLY A 21 10.081 3.449 -12.213 1.00 63.11 H new ATOM 0 HA3 GLY A 21 11.386 4.595 -11.975 1.00 63.11 H new ATOM 302 N CYS A 22 11.521 1.333 -12.219 1.00 14.24 N ATOM 303 CA CYS A 22 12.388 0.209 -12.551 1.00 43.20 C ATOM 304 C CYS A 22 13.344 0.575 -13.684 1.00 1.04 C ATOM 305 O CYS A 22 12.915 0.869 -14.800 1.00 35.31 O ATOM 306 CB CYS A 22 11.550 -1.008 -12.950 1.00 21.13 C ATOM 307 SG CYS A 22 12.438 -2.594 -12.825 1.00 22.12 S ATOM 0 H CYS A 22 10.528 1.102 -12.179 1.00 14.24 H new ATOM 0 HA CYS A 22 12.977 -0.037 -11.667 1.00 43.20 H new ATOM 0 HB2 CYS A 22 10.664 -1.049 -12.317 1.00 21.13 H new ATOM 0 HB3 CYS A 22 11.204 -0.877 -13.975 1.00 21.13 H new ATOM 312 N ARG A 23 14.639 0.556 -13.387 1.00 62.52 N ATOM 313 CA ARG A 23 15.654 0.887 -14.379 1.00 60.32 C ATOM 314 C ARG A 23 16.080 -0.355 -15.157 1.00 33.44 C ATOM 315 O ARG A 23 16.156 -1.453 -14.603 1.00 1.02 O ATOM 316 CB ARG A 23 16.872 1.519 -13.702 1.00 32.15 C ATOM 317 CG ARG A 23 16.679 2.985 -13.348 1.00 4.34 C ATOM 318 CD ARG A 23 17.955 3.597 -12.792 1.00 32.31 C ATOM 319 NE ARG A 23 18.837 4.079 -13.851 1.00 33.20 N ATOM 320 CZ ARG A 23 19.788 4.987 -13.659 1.00 51.15 C ATOM 321 NH1 ARG A 23 19.978 5.507 -12.455 1.00 55.32 N1+ ATOM 322 NH2 ARG A 23 20.550 5.375 -14.673 1.00 61.52 N ATOM 0 H ARG A 23 15.010 0.315 -12.468 1.00 62.52 H new ATOM 0 HA ARG A 23 15.222 1.603 -15.078 1.00 60.32 H new ATOM 0 HB2 ARG A 23 17.102 0.962 -12.794 1.00 32.15 H new ATOM 0 HB3 ARG A 23 17.734 1.424 -14.362 1.00 32.15 H new ATOM 0 HG2 ARG A 23 16.366 3.536 -14.235 1.00 4.34 H new ATOM 0 HG3 ARG A 23 15.879 3.081 -12.614 1.00 4.34 H new ATOM 0 HD2 ARG A 23 17.701 4.423 -12.128 1.00 32.31 H new ATOM 0 HD3 ARG A 23 18.481 2.855 -12.192 1.00 32.31 H new ATOM 0 HE ARG A 23 18.717 3.698 -14.789 1.00 33.20 H new ATOM 0 HH11 ARG A 23 19.394 5.210 -11.673 1.00 55.32 H new ATOM 0 HH12 ARG A 23 20.709 6.204 -12.310 1.00 55.32 H new ATOM 0 HH21 ARG A 23 20.406 4.976 -15.601 1.00 61.52 H new ATOM 0 HH22 ARG A 23 21.280 6.072 -14.525 1.00 61.52 H new ATOM 336 N THR A 24 16.355 -0.175 -16.445 1.00 72.10 N ATOM 337 CA THR A 24 16.770 -1.280 -17.300 1.00 2.31 C ATOM 338 C THR A 24 18.263 -1.555 -17.157 1.00 22.43 C ATOM 339 O THR A 24 18.744 -2.630 -17.518 1.00 74.32 O ATOM 340 CB THR A 24 16.451 -0.997 -18.780 1.00 23.21 C ATOM 341 OG1 THR A 24 17.343 0.000 -19.292 1.00 73.23 O ATOM 342 CG2 THR A 24 15.013 -0.529 -18.944 1.00 15.22 C ATOM 0 H THR A 24 16.298 0.726 -16.919 1.00 72.10 H new ATOM 0 HA THR A 24 16.209 -2.157 -16.977 1.00 2.31 H new ATOM 0 HB THR A 24 16.581 -1.923 -19.340 1.00 23.21 H new ATOM 0 HG1 THR A 24 17.135 0.173 -20.234 1.00 73.23 H new ATOM 0 HG21 THR A 24 14.811 -0.335 -19.998 1.00 15.22 H new ATOM 0 HG22 THR A 24 14.335 -1.302 -18.581 1.00 15.22 H new ATOM 0 HG23 THR A 24 14.861 0.386 -18.371 1.00 15.22 H new ATOM 350 N ASP A 25 18.991 -0.576 -16.630 1.00 33.45 N ATOM 351 CA ASP A 25 20.430 -0.714 -16.438 1.00 42.45 C ATOM 352 C ASP A 25 20.746 -1.212 -15.031 1.00 55.24 C ATOM 353 O ASP A 25 21.648 -2.028 -14.838 1.00 14.42 O ATOM 354 CB ASP A 25 21.129 0.624 -16.688 1.00 32.54 C ATOM 355 CG ASP A 25 22.561 0.451 -17.159 1.00 51.25 C ATOM 356 OD1 ASP A 25 22.861 0.847 -18.303 1.00 44.14 O ATOM 357 OD2 ASP A 25 23.380 -0.083 -16.381 1.00 51.32 O1- ATOM 0 H ASP A 25 18.609 0.320 -16.329 1.00 33.45 H new ATOM 0 HA ASP A 25 20.799 -1.448 -17.154 1.00 42.45 H new ATOM 0 HB2 ASP A 25 20.570 1.189 -17.434 1.00 32.54 H new ATOM 0 HB3 ASP A 25 21.120 1.212 -15.770 1.00 32.54 H new ATOM 362 N LEU A 26 19.999 -0.714 -14.052 1.00 23.44 N ATOM 363 CA LEU A 26 20.200 -1.107 -12.661 1.00 4.31 C ATOM 364 C LEU A 26 19.295 -2.278 -12.291 1.00 43.31 C ATOM 365 O LEU A 26 19.657 -3.118 -11.466 1.00 43.41 O ATOM 366 CB LEU A 26 19.929 0.077 -11.732 1.00 25.33 C ATOM 367 CG LEU A 26 21.056 1.102 -11.604 1.00 71.04 C ATOM 368 CD1 LEU A 26 20.934 2.166 -12.684 1.00 21.23 C ATOM 369 CD2 LEU A 26 21.043 1.739 -10.222 1.00 12.42 C ATOM 0 H LEU A 26 19.249 -0.038 -14.195 1.00 23.44 H new ATOM 0 HA LEU A 26 21.237 -1.422 -12.543 1.00 4.31 H new ATOM 0 HB2 LEU A 26 19.035 0.592 -12.084 1.00 25.33 H new ATOM 0 HB3 LEU A 26 19.703 -0.311 -10.739 1.00 25.33 H new ATOM 0 HG LEU A 26 22.007 0.586 -11.736 1.00 71.04 H new ATOM 0 HD11 LEU A 26 21.744 2.887 -12.577 1.00 21.23 H new ATOM 0 HD12 LEU A 26 20.993 1.696 -13.666 1.00 21.23 H new ATOM 0 HD13 LEU A 26 19.977 2.678 -12.584 1.00 21.23 H new ATOM 0 HD21 LEU A 26 21.852 2.466 -10.149 1.00 12.42 H new ATOM 0 HD22 LEU A 26 20.089 2.241 -10.062 1.00 12.42 H new ATOM 0 HD23 LEU A 26 21.179 0.967 -9.464 1.00 12.42 H new ATOM 381 N TYR A 27 18.119 -2.327 -12.906 1.00 73.34 N ATOM 382 CA TYR A 27 17.162 -3.395 -12.641 1.00 72.31 C ATOM 383 C TYR A 27 16.700 -3.363 -11.187 1.00 54.13 C ATOM 384 O TYR A 27 16.817 -4.354 -10.465 1.00 15.25 O ATOM 385 CB TYR A 27 17.782 -4.755 -12.962 1.00 1.11 C ATOM 386 CG TYR A 27 17.447 -5.264 -14.345 1.00 34.43 C ATOM 387 CD1 TYR A 27 17.390 -4.398 -15.430 1.00 55.44 C ATOM 388 CD2 TYR A 27 17.188 -6.610 -14.568 1.00 12.34 C ATOM 389 CE1 TYR A 27 17.083 -4.857 -16.696 1.00 34.44 C ATOM 390 CE2 TYR A 27 16.881 -7.079 -15.832 1.00 42.54 C ATOM 391 CZ TYR A 27 16.830 -6.198 -16.891 1.00 63.21 C ATOM 392 OH TYR A 27 16.526 -6.661 -18.151 1.00 60.14 O ATOM 0 H TYR A 27 17.805 -1.640 -13.591 1.00 73.34 H new ATOM 0 HA TYR A 27 16.295 -3.239 -13.282 1.00 72.31 H new ATOM 0 HB2 TYR A 27 18.865 -4.683 -12.863 1.00 1.11 H new ATOM 0 HB3 TYR A 27 17.442 -5.482 -12.225 1.00 1.11 H new ATOM 0 HD1 TYR A 27 17.589 -3.347 -15.281 1.00 55.44 H new ATOM 0 HD2 TYR A 27 17.227 -7.302 -13.740 1.00 12.34 H new ATOM 0 HE1 TYR A 27 17.041 -4.170 -17.528 1.00 34.44 H new ATOM 0 HE2 TYR A 27 16.682 -8.129 -15.989 1.00 42.54 H new ATOM 0 HH TYR A 27 16.376 -7.629 -18.117 1.00 60.14 H new ATOM 402 N TYR A 28 16.174 -2.219 -10.766 1.00 44.13 N ATOM 403 CA TYR A 28 15.695 -2.056 -9.398 1.00 64.20 C ATOM 404 C TYR A 28 14.733 -0.876 -9.295 1.00 63.44 C ATOM 405 O TYR A 28 14.860 0.110 -10.021 1.00 14.52 O ATOM 406 CB TYR A 28 16.873 -1.852 -8.444 1.00 20.12 C ATOM 407 CG TYR A 28 17.279 -0.405 -8.284 1.00 64.45 C ATOM 408 CD1 TYR A 28 17.640 0.361 -9.386 1.00 65.01 C ATOM 409 CD2 TYR A 28 17.304 0.197 -7.033 1.00 1.02 C ATOM 410 CE1 TYR A 28 18.013 1.684 -9.246 1.00 60.22 C ATOM 411 CE2 TYR A 28 17.674 1.519 -6.883 1.00 35.23 C ATOM 412 CZ TYR A 28 18.028 2.259 -7.992 1.00 55.23 C ATOM 413 OH TYR A 28 18.398 3.576 -7.846 1.00 44.20 O ATOM 0 H TYR A 28 16.068 -1.391 -11.352 1.00 44.13 H new ATOM 0 HA TYR A 28 15.161 -2.963 -9.116 1.00 64.20 H new ATOM 0 HB2 TYR A 28 16.612 -2.258 -7.466 1.00 20.12 H new ATOM 0 HB3 TYR A 28 17.728 -2.422 -8.808 1.00 20.12 H new ATOM 0 HD1 TYR A 28 17.629 -0.086 -10.369 1.00 65.01 H new ATOM 0 HD2 TYR A 28 17.029 -0.379 -6.162 1.00 1.02 H new ATOM 0 HE1 TYR A 28 18.291 2.265 -10.113 1.00 60.22 H new ATOM 0 HE2 TYR A 28 17.686 1.971 -5.902 1.00 35.23 H new ATOM 0 HH TYR A 28 18.354 3.825 -6.899 1.00 44.20 H new ATOM 423 N CYS A 29 13.769 -0.986 -8.386 1.00 4.53 N ATOM 424 CA CYS A 29 12.783 0.069 -8.186 1.00 34.50 C ATOM 425 C CYS A 29 13.430 1.309 -7.575 1.00 63.11 C ATOM 426 O CYS A 29 13.922 1.273 -6.447 1.00 31.01 O ATOM 427 CB CYS A 29 11.651 -0.426 -7.283 1.00 62.03 C ATOM 428 SG CYS A 29 10.765 -1.879 -7.931 1.00 2.52 S ATOM 0 H CYS A 29 13.650 -1.795 -7.777 1.00 4.53 H new ATOM 0 HA CYS A 29 12.372 0.337 -9.159 1.00 34.50 H new ATOM 0 HB2 CYS A 29 12.063 -0.672 -6.304 1.00 62.03 H new ATOM 0 HB3 CYS A 29 10.938 0.385 -7.135 1.00 62.03 H new ATOM 433 N ALA A 30 13.426 2.403 -8.328 1.00 72.35 N ATOM 434 CA ALA A 30 14.010 3.655 -7.860 1.00 12.11 C ATOM 435 C ALA A 30 12.940 4.583 -7.297 1.00 32.10 C ATOM 436 O ALA A 30 12.219 5.241 -8.047 1.00 51.21 O ATOM 437 CB ALA A 30 14.765 4.339 -8.989 1.00 11.34 C ATOM 0 H ALA A 30 13.025 2.449 -9.265 1.00 72.35 H new ATOM 0 HA ALA A 30 14.711 3.423 -7.058 1.00 12.11 H new ATOM 0 HB1 ALA A 30 15.196 5.272 -8.626 1.00 11.34 H new ATOM 0 HB2 ALA A 30 15.562 3.685 -9.342 1.00 11.34 H new ATOM 0 HB3 ALA A 30 14.079 4.551 -9.809 1.00 11.34 H new ATOM 443 N TRP A 31 12.842 4.631 -5.973 1.00 42.21 N ATOM 444 CA TRP A 31 11.857 5.480 -5.310 1.00 13.52 C ATOM 445 C TRP A 31 12.156 6.954 -5.559 1.00 54.02 C ATOM 446 O TRP A 31 13.141 7.492 -5.051 1.00 54.21 O ATOM 447 CB TRP A 31 11.840 5.197 -3.808 1.00 3.31 C ATOM 448 CG TRP A 31 10.802 5.985 -3.066 1.00 21.33 C ATOM 449 CD1 TRP A 31 10.837 7.320 -2.780 1.00 32.04 C ATOM 450 CD2 TRP A 31 9.577 5.487 -2.518 1.00 63.04 C ATOM 451 NE1 TRP A 31 9.708 7.681 -2.085 1.00 1.42 N ATOM 452 CE2 TRP A 31 8.918 6.575 -1.912 1.00 15.00 C ATOM 453 CE3 TRP A 31 8.972 4.228 -2.480 1.00 41.33 C ATOM 454 CZ2 TRP A 31 7.687 6.440 -1.277 1.00 5.24 C ATOM 455 CZ3 TRP A 31 7.750 4.095 -1.849 1.00 75.01 C ATOM 456 CH2 TRP A 31 7.117 5.196 -1.256 1.00 42.20 C ATOM 0 H TRP A 31 13.431 4.093 -5.338 1.00 42.21 H new ATOM 0 HA TRP A 31 10.876 5.252 -5.727 1.00 13.52 H new ATOM 0 HB2 TRP A 31 11.662 4.134 -3.648 1.00 3.31 H new ATOM 0 HB3 TRP A 31 12.822 5.422 -3.392 1.00 3.31 H new ATOM 0 HD1 TRP A 31 11.634 7.993 -3.059 1.00 32.04 H new ATOM 0 HE1 TRP A 31 9.493 8.621 -1.752 1.00 1.42 H new ATOM 0 HE3 TRP A 31 9.451 3.374 -2.936 1.00 41.33 H new ATOM 0 HZ2 TRP A 31 7.199 7.287 -0.817 1.00 5.24 H new ATOM 0 HZ3 TRP A 31 7.274 3.126 -1.812 1.00 75.01 H new ATOM 0 HH2 TRP A 31 6.161 5.060 -0.773 1.00 42.20 H new ATOM 467 N ASP A 32 11.299 7.603 -6.340 1.00 74.03 N ATOM 468 CA ASP A 32 11.470 9.017 -6.654 1.00 75.23 C ATOM 469 C ASP A 32 10.120 9.694 -6.870 1.00 71.44 C ATOM 470 O ASP A 32 9.798 10.682 -6.214 1.00 22.11 O ATOM 471 CB ASP A 32 12.343 9.182 -7.900 1.00 3.31 C ATOM 472 CG ASP A 32 12.851 10.602 -8.066 1.00 44.11 C ATOM 473 OD1 ASP A 32 12.621 11.424 -7.155 1.00 41.34 O ATOM 474 OD2 ASP A 32 13.478 10.889 -9.107 1.00 24.24 O1- ATOM 0 H ASP A 32 10.479 7.172 -6.767 1.00 74.03 H new ATOM 0 HA ASP A 32 11.963 9.495 -5.808 1.00 75.23 H new ATOM 0 HB2 ASP A 32 13.191 8.500 -7.839 1.00 3.31 H new ATOM 0 HB3 ASP A 32 11.769 8.899 -8.782 1.00 3.31 H new ATOM 479 N GLY A 33 9.334 9.152 -7.796 1.00 33.45 N ATOM 480 CA GLY A 33 8.028 9.716 -8.083 1.00 61.24 C ATOM 481 C GLY A 33 8.067 10.720 -9.218 1.00 25.24 C ATOM 482 O GLY A 33 7.053 10.974 -9.868 1.00 71.11 O ATOM 0 H GLY A 33 9.579 8.333 -8.352 1.00 33.45 H new ATOM 0 HA2 GLY A 33 7.336 8.913 -8.336 1.00 61.24 H new ATOM 0 HA3 GLY A 33 7.640 10.200 -7.187 1.00 61.24 H new ATOM 486 N THR A 34 9.242 11.294 -9.459 1.00 63.52 N ATOM 487 CA THR A 34 9.409 12.277 -10.522 1.00 13.13 C ATOM 488 C THR A 34 10.491 11.846 -11.504 1.00 62.52 C ATOM 489 O THR A 34 11.506 11.270 -11.112 1.00 61.05 O ATOM 490 CB THR A 34 9.770 13.663 -9.953 1.00 40.20 C ATOM 491 OG1 THR A 34 10.846 13.543 -9.017 1.00 44.04 O ATOM 492 CG2 THR A 34 8.567 14.299 -9.272 1.00 75.33 C ATOM 0 H THR A 34 10.092 11.095 -8.932 1.00 63.52 H new ATOM 0 HA THR A 34 8.455 12.344 -11.044 1.00 13.13 H new ATOM 0 HB THR A 34 10.079 14.302 -10.781 1.00 40.20 H new ATOM 0 HG1 THR A 34 11.070 14.428 -8.661 1.00 44.04 H new ATOM 0 HG21 THR A 34 8.846 15.276 -8.878 1.00 75.33 H new ATOM 0 HG22 THR A 34 7.760 14.416 -9.995 1.00 75.33 H new ATOM 0 HG23 THR A 34 8.232 13.661 -8.454 1.00 75.33 H new ATOM 500 N PHE A 35 10.270 12.131 -12.783 1.00 24.34 N ATOM 501 CA PHE A 35 11.228 11.772 -13.822 1.00 43.45 C ATOM 502 C PHE A 35 11.301 12.857 -14.892 1.00 21.20 C ATOM 503 O PHE A 35 10.313 13.149 -15.563 1.00 3.31 O ATOM 504 CB PHE A 35 10.842 10.437 -14.462 1.00 21.53 C ATOM 505 CG PHE A 35 11.407 9.243 -13.745 1.00 60.01 C ATOM 506 CD1 PHE A 35 12.773 9.117 -13.554 1.00 14.44 C ATOM 507 CD2 PHE A 35 10.572 8.248 -13.263 1.00 4.44 C ATOM 508 CE1 PHE A 35 13.297 8.021 -12.894 1.00 11.21 C ATOM 509 CE2 PHE A 35 11.090 7.151 -12.602 1.00 53.12 C ATOM 510 CZ PHE A 35 12.453 7.036 -12.419 1.00 30.32 C ATOM 0 H PHE A 35 9.436 12.609 -13.125 1.00 24.34 H new ATOM 0 HA PHE A 35 12.210 11.675 -13.358 1.00 43.45 H new ATOM 0 HB2 PHE A 35 9.755 10.356 -14.486 1.00 21.53 H new ATOM 0 HB3 PHE A 35 11.186 10.426 -15.496 1.00 21.53 H new ATOM 0 HD1 PHE A 35 13.437 9.884 -13.925 1.00 14.44 H new ATOM 0 HD2 PHE A 35 9.505 8.331 -13.406 1.00 4.44 H new ATOM 0 HE1 PHE A 35 14.364 7.935 -12.750 1.00 11.21 H new ATOM 0 HE2 PHE A 35 10.428 6.383 -12.229 1.00 53.12 H new ATOM 0 HZ PHE A 35 12.859 6.177 -11.905 1.00 30.32 H new TER 520 PHE A 35