USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 353 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 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 151:sc= -0.185 (180deg=-0.82) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.104 K(o=-0.1,f=-1.4) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= -5.85! C(o=-5.9!,f=-17!) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 12 N ALA A 2 3.269 -1.741 -3.523 1.00 71.43 N ATOM 13 CA ALA A 2 3.649 -3.122 -3.795 1.00 21.13 C ATOM 14 C ALA A 2 5.159 -3.252 -3.965 1.00 30.45 C ATOM 15 O ALA A 2 5.795 -2.422 -4.614 1.00 63.30 O ATOM 16 CB ALA A 2 2.931 -3.633 -5.035 1.00 34.44 C ATOM 0 HA ALA A 2 3.352 -3.730 -2.940 1.00 21.13 H new ATOM 0 HB1 ALA A 2 3.224 -4.665 -5.226 1.00 34.44 H new ATOM 0 HB2 ALA A 2 1.854 -3.585 -4.877 1.00 34.44 H new ATOM 0 HB3 ALA A 2 3.200 -3.015 -5.892 1.00 34.44 H new ATOM 22 N LYS A 3 5.728 -4.299 -3.376 1.00 74.20 N ATOM 23 CA LYS A 3 7.163 -4.539 -3.462 1.00 62.50 C ATOM 24 C LYS A 3 7.513 -5.296 -4.740 1.00 14.13 C ATOM 25 O LYS A 3 6.670 -5.986 -5.314 1.00 22.12 O ATOM 26 CB LYS A 3 7.643 -5.329 -2.242 1.00 11.11 C ATOM 27 CG LYS A 3 7.137 -4.775 -0.921 1.00 51.44 C ATOM 28 CD LYS A 3 8.061 -5.141 0.228 1.00 50.12 C ATOM 29 CE LYS A 3 9.358 -4.348 0.174 1.00 21.44 C ATOM 30 NZ LYS A 3 10.082 -4.381 1.475 1.00 23.42 N ATOM 0 H LYS A 3 5.216 -4.995 -2.834 1.00 74.20 H new ATOM 0 HA LYS A 3 7.667 -3.573 -3.483 1.00 62.50 H new ATOM 0 HB2 LYS A 3 7.319 -6.365 -2.340 1.00 11.11 H new ATOM 0 HB3 LYS A 3 8.733 -5.336 -2.230 1.00 11.11 H new ATOM 0 HG2 LYS A 3 7.052 -3.690 -0.989 1.00 51.44 H new ATOM 0 HG3 LYS A 3 6.137 -5.161 -0.722 1.00 51.44 H new ATOM 0 HD2 LYS A 3 7.557 -4.952 1.176 1.00 50.12 H new ATOM 0 HD3 LYS A 3 8.283 -6.207 0.192 1.00 50.12 H new ATOM 0 HE2 LYS A 3 9.999 -4.753 -0.609 1.00 21.44 H new ATOM 0 HE3 LYS A 3 9.141 -3.314 -0.095 1.00 21.44 H new ATOM 0 HZ1 LYS A 3 10.960 -3.829 1.398 1.00 23.42 H new ATOM 0 HZ2 LYS A 3 9.480 -3.971 2.218 1.00 23.42 H new ATOM 0 HZ3 LYS A 3 10.312 -5.365 1.720 1.00 23.42 H new ATOM 44 N ASP A 4 8.759 -5.163 -5.178 1.00 44.53 N ATOM 45 CA ASP A 4 9.221 -5.836 -6.387 1.00 11.31 C ATOM 46 C ASP A 4 9.199 -7.350 -6.207 1.00 73.53 C ATOM 47 O ASP A 4 9.710 -7.876 -5.219 1.00 72.24 O ATOM 48 CB ASP A 4 10.634 -5.373 -6.746 1.00 54.13 C ATOM 49 CG ASP A 4 10.635 -4.089 -7.552 1.00 13.41 C ATOM 50 OD1 ASP A 4 10.061 -3.088 -7.073 1.00 61.13 O ATOM 51 OD2 ASP A 4 11.208 -4.084 -8.661 1.00 63.14 O ATOM 0 H ASP A 4 9.468 -4.595 -4.714 1.00 44.53 H new ATOM 0 HA ASP A 4 8.544 -5.575 -7.200 1.00 11.31 H new ATOM 0 HB2 ASP A 4 11.208 -5.225 -5.831 1.00 54.13 H new ATOM 0 HB3 ASP A 4 11.136 -6.156 -7.314 1.00 54.13 H new ATOM 56 N GLY A 5 8.602 -8.047 -7.170 1.00 14.02 N ATOM 57 CA GLY A 5 8.523 -9.494 -7.098 1.00 73.32 C ATOM 58 C GLY A 5 7.242 -9.973 -6.444 1.00 22.43 C ATOM 59 O GLY A 5 7.156 -11.118 -5.998 1.00 14.45 O ATOM 0 H GLY A 5 8.172 -7.635 -7.998 1.00 14.02 H new ATOM 0 HA2 GLY A 5 8.591 -9.909 -8.104 1.00 73.32 H new ATOM 0 HA3 GLY A 5 9.377 -9.874 -6.538 1.00 73.32 H new ATOM 63 N ASP A 6 6.246 -9.097 -6.384 1.00 41.53 N ATOM 64 CA ASP A 6 4.964 -9.436 -5.778 1.00 53.15 C ATOM 65 C ASP A 6 3.988 -9.958 -6.828 1.00 61.44 C ATOM 66 O ASP A 6 3.936 -9.452 -7.949 1.00 62.24 O ATOM 67 CB ASP A 6 4.369 -8.215 -5.074 1.00 61.34 C ATOM 68 CG ASP A 6 4.823 -8.101 -3.632 1.00 51.44 C ATOM 69 OD1 ASP A 6 4.926 -9.147 -2.958 1.00 43.45 O ATOM 70 OD2 ASP A 6 5.074 -6.965 -3.178 1.00 13.35 O ATOM 0 H ASP A 6 6.302 -8.146 -6.748 1.00 41.53 H new ATOM 0 HA ASP A 6 5.135 -10.222 -5.043 1.00 53.15 H new ATOM 0 HB2 ASP A 6 4.655 -7.312 -5.614 1.00 61.34 H new ATOM 0 HB3 ASP A 6 3.281 -8.275 -5.106 1.00 61.34 H new ATOM 75 N VAL A 7 3.217 -10.976 -6.458 1.00 15.52 N ATOM 76 CA VAL A 7 2.243 -11.567 -7.367 1.00 75.22 C ATOM 77 C VAL A 7 0.860 -11.628 -6.728 1.00 52.41 C ATOM 78 O VAL A 7 0.706 -11.376 -5.533 1.00 45.04 O ATOM 79 CB VAL A 7 2.662 -12.987 -7.793 1.00 11.14 C ATOM 80 CG1 VAL A 7 3.980 -12.950 -8.552 1.00 14.34 C ATOM 81 CG2 VAL A 7 2.762 -13.899 -6.579 1.00 12.51 C ATOM 0 H VAL A 7 3.248 -11.408 -5.535 1.00 15.52 H new ATOM 0 HA VAL A 7 2.205 -10.927 -8.249 1.00 75.22 H new ATOM 0 HB VAL A 7 1.898 -13.388 -8.459 1.00 11.14 H new ATOM 0 HG11 VAL A 7 4.260 -13.962 -8.845 1.00 14.34 H new ATOM 0 HG12 VAL A 7 3.870 -12.332 -9.443 1.00 14.34 H new ATOM 0 HG13 VAL A 7 4.756 -12.529 -7.913 1.00 14.34 H new ATOM 0 HG21 VAL A 7 3.059 -14.898 -6.898 1.00 12.51 H new ATOM 0 HG22 VAL A 7 3.505 -13.503 -5.887 1.00 12.51 H new ATOM 0 HG23 VAL A 7 1.794 -13.950 -6.081 1.00 12.51 H new ATOM 91 N GLU A 8 -0.144 -11.964 -7.532 1.00 41.55 N ATOM 92 CA GLU A 8 -1.515 -12.057 -7.044 1.00 42.43 C ATOM 93 C GLU A 8 -2.108 -13.429 -7.348 1.00 33.43 C ATOM 94 O GLU A 8 -1.790 -14.044 -8.365 1.00 34.23 O ATOM 95 CB GLU A 8 -2.380 -10.964 -7.676 1.00 1.00 C ATOM 96 CG GLU A 8 -3.720 -10.773 -6.985 1.00 43.01 C ATOM 97 CD GLU A 8 -4.830 -11.575 -7.634 1.00 75.35 C ATOM 98 OE1 GLU A 8 -5.004 -11.461 -8.866 1.00 21.33 O ATOM 99 OE2 GLU A 8 -5.526 -12.318 -6.910 1.00 54.14 O ATOM 0 H GLU A 8 -0.034 -12.176 -8.524 1.00 41.55 H new ATOM 0 HA GLU A 8 -1.499 -11.918 -5.963 1.00 42.43 H new ATOM 0 HB2 GLU A 8 -1.832 -10.022 -7.655 1.00 1.00 H new ATOM 0 HB3 GLU A 8 -2.553 -11.209 -8.724 1.00 1.00 H new ATOM 0 HG2 GLU A 8 -3.630 -11.065 -5.939 1.00 43.01 H new ATOM 0 HG3 GLU A 8 -3.985 -9.716 -6.999 1.00 43.01 H new ATOM 106 N GLY A 9 -2.973 -13.904 -6.456 1.00 21.11 N ATOM 107 CA GLY A 9 -3.597 -15.201 -6.645 1.00 42.41 C ATOM 108 C GLY A 9 -3.435 -16.104 -5.439 1.00 4.35 C ATOM 109 O GLY A 9 -3.093 -15.657 -4.343 1.00 53.23 O ATOM 0 H GLY A 9 -3.252 -13.414 -5.606 1.00 21.11 H new ATOM 0 HA2 GLY A 9 -4.658 -15.063 -6.852 1.00 42.41 H new ATOM 0 HA3 GLY A 9 -3.162 -15.686 -7.519 1.00 42.41 H new ATOM 113 N PRO A 10 -3.684 -17.407 -5.632 1.00 74.23 N ATOM 114 CA PRO A 10 -3.572 -18.402 -4.562 1.00 23.41 C ATOM 115 C PRO A 10 -2.125 -18.642 -4.142 1.00 53.55 C ATOM 116 O PRO A 10 -1.226 -18.686 -4.981 1.00 25.43 O ATOM 117 CB PRO A 10 -4.162 -19.667 -5.190 1.00 34.31 C ATOM 118 CG PRO A 10 -3.971 -19.487 -6.656 1.00 54.33 C ATOM 119 CD PRO A 10 -4.095 -18.010 -6.911 1.00 54.04 C ATOM 0 HA PRO A 10 -4.083 -18.082 -3.654 1.00 23.41 H new ATOM 0 HB2 PRO A 10 -3.653 -20.561 -4.831 1.00 34.31 H new ATOM 0 HB3 PRO A 10 -5.217 -19.779 -4.939 1.00 34.31 H new ATOM 0 HG2 PRO A 10 -2.995 -19.857 -6.971 1.00 54.33 H new ATOM 0 HG3 PRO A 10 -4.720 -20.044 -7.219 1.00 54.33 H new ATOM 0 HD2 PRO A 10 -3.453 -17.689 -7.731 1.00 54.04 H new ATOM 0 HD3 PRO A 10 -5.115 -17.732 -7.177 1.00 54.04 H new ATOM 127 N ALA A 11 -1.909 -18.795 -2.840 1.00 53.21 N ATOM 128 CA ALA A 11 -0.572 -19.032 -2.310 1.00 52.23 C ATOM 129 C ALA A 11 0.015 -20.327 -2.862 1.00 2.55 C ATOM 130 O ALA A 11 -0.571 -21.398 -2.713 1.00 64.11 O ATOM 131 CB ALA A 11 -0.606 -19.071 -0.790 1.00 14.14 C ATOM 0 H ALA A 11 -2.643 -18.759 -2.133 1.00 53.21 H new ATOM 0 HA ALA A 11 0.069 -18.209 -2.626 1.00 52.23 H new ATOM 0 HB1 ALA A 11 0.399 -19.249 -0.408 1.00 14.14 H new ATOM 0 HB2 ALA A 11 -0.976 -18.119 -0.410 1.00 14.14 H new ATOM 0 HB3 ALA A 11 -1.266 -19.874 -0.461 1.00 14.14 H new ATOM 137 N GLY A 12 1.177 -20.220 -3.500 1.00 11.45 N ATOM 138 CA GLY A 12 1.824 -21.390 -4.064 1.00 54.31 C ATOM 139 C GLY A 12 1.859 -21.358 -5.579 1.00 62.21 C ATOM 140 O GLY A 12 2.454 -22.231 -6.212 1.00 71.10 O ATOM 0 H GLY A 12 1.681 -19.344 -3.636 1.00 11.45 H new ATOM 0 HA2 GLY A 12 2.842 -21.458 -3.681 1.00 54.31 H new ATOM 0 HA3 GLY A 12 1.299 -22.286 -3.734 1.00 54.31 H new ATOM 144 N CYS A 13 1.220 -20.351 -6.164 1.00 15.35 N ATOM 145 CA CYS A 13 1.178 -20.209 -7.614 1.00 31.21 C ATOM 146 C CYS A 13 2.576 -19.971 -8.178 1.00 31.24 C ATOM 147 O CYS A 13 3.574 -20.096 -7.467 1.00 53.02 O ATOM 148 CB CYS A 13 0.254 -19.055 -8.008 1.00 72.44 C ATOM 149 SG CYS A 13 0.939 -17.403 -7.665 1.00 3.02 S ATOM 0 H CYS A 13 0.723 -19.620 -5.655 1.00 15.35 H new ATOM 0 HA CYS A 13 0.789 -21.137 -8.034 1.00 31.21 H new ATOM 0 HB2 CYS A 13 0.030 -19.130 -9.072 1.00 72.44 H new ATOM 0 HB3 CYS A 13 -0.691 -19.162 -7.475 1.00 72.44 H new ATOM 154 N LYS A 14 2.640 -19.628 -9.459 1.00 42.54 N ATOM 155 CA LYS A 14 3.914 -19.370 -10.120 1.00 63.10 C ATOM 156 C LYS A 14 4.269 -17.888 -10.059 1.00 4.15 C ATOM 157 O LYS A 14 3.425 -17.049 -9.742 1.00 65.22 O ATOM 158 CB LYS A 14 3.859 -19.832 -11.578 1.00 32.01 C ATOM 159 CG LYS A 14 3.441 -21.283 -11.741 1.00 33.13 C ATOM 160 CD LYS A 14 4.464 -22.230 -11.137 1.00 4.45 C ATOM 161 CE LYS A 14 4.029 -22.719 -9.764 1.00 71.40 C ATOM 162 NZ LYS A 14 2.746 -23.473 -9.825 1.00 53.44 N ATOM 0 H LYS A 14 1.824 -19.522 -10.061 1.00 42.54 H new ATOM 0 HA LYS A 14 4.686 -19.933 -9.596 1.00 63.10 H new ATOM 0 HB2 LYS A 14 3.161 -19.198 -12.125 1.00 32.01 H new ATOM 0 HB3 LYS A 14 4.840 -19.692 -12.032 1.00 32.01 H new ATOM 0 HG2 LYS A 14 2.473 -21.439 -11.264 1.00 33.13 H new ATOM 0 HG3 LYS A 14 3.315 -21.509 -12.800 1.00 33.13 H new ATOM 0 HD2 LYS A 14 4.607 -23.083 -11.800 1.00 4.45 H new ATOM 0 HD3 LYS A 14 5.426 -21.724 -11.056 1.00 4.45 H new ATOM 0 HE2 LYS A 14 4.806 -23.357 -9.343 1.00 71.40 H new ATOM 0 HE3 LYS A 14 3.918 -21.867 -9.093 1.00 71.40 H new ATOM 0 HZ1 LYS A 14 2.720 -24.176 -9.059 1.00 53.44 H new ATOM 0 HZ2 LYS A 14 1.950 -22.813 -9.717 1.00 53.44 H new ATOM 0 HZ3 LYS A 14 2.671 -23.958 -10.742 1.00 53.44 H new ATOM 176 N LYS A 15 5.523 -17.571 -10.364 1.00 61.42 N ATOM 177 CA LYS A 15 5.990 -16.190 -10.347 1.00 21.34 C ATOM 178 C LYS A 15 6.836 -15.886 -11.579 1.00 30.20 C ATOM 179 O LYS A 15 7.105 -16.770 -12.393 1.00 30.23 O ATOM 180 CB LYS A 15 6.803 -15.921 -9.078 1.00 71.21 C ATOM 181 CG LYS A 15 5.949 -15.749 -7.834 1.00 20.33 C ATOM 182 CD LYS A 15 5.807 -17.055 -7.070 1.00 74.44 C ATOM 183 CE LYS A 15 5.312 -16.820 -5.651 1.00 64.52 C ATOM 184 NZ LYS A 15 5.252 -18.086 -4.868 1.00 44.22 N ATOM 0 H LYS A 15 6.235 -18.253 -10.626 1.00 61.42 H new ATOM 0 HA LYS A 15 5.117 -15.537 -10.358 1.00 21.34 H new ATOM 0 HB2 LYS A 15 7.498 -16.746 -8.920 1.00 71.21 H new ATOM 0 HB3 LYS A 15 7.402 -15.022 -9.224 1.00 71.21 H new ATOM 0 HG2 LYS A 15 6.396 -14.994 -7.187 1.00 20.33 H new ATOM 0 HG3 LYS A 15 4.962 -15.383 -8.117 1.00 20.33 H new ATOM 0 HD2 LYS A 15 5.112 -17.711 -7.595 1.00 74.44 H new ATOM 0 HD3 LYS A 15 6.769 -17.567 -7.041 1.00 74.44 H new ATOM 0 HE2 LYS A 15 5.972 -16.113 -5.148 1.00 64.52 H new ATOM 0 HE3 LYS A 15 4.322 -16.365 -5.682 1.00 64.52 H new ATOM 0 HZ1 LYS A 15 4.910 -17.884 -3.907 1.00 44.22 H new ATOM 0 HZ2 LYS A 15 4.603 -18.752 -5.334 1.00 44.22 H new ATOM 0 HZ3 LYS A 15 6.201 -18.507 -4.816 1.00 44.22 H new ATOM 198 N TYR A 16 7.253 -14.632 -11.709 1.00 43.15 N ATOM 199 CA TYR A 16 8.068 -14.212 -12.843 1.00 50.53 C ATOM 200 C TYR A 16 9.319 -15.076 -12.965 1.00 43.32 C ATOM 201 O TYR A 16 9.964 -15.399 -11.967 1.00 50.33 O ATOM 202 CB TYR A 16 8.462 -12.741 -12.697 1.00 45.13 C ATOM 203 CG TYR A 16 9.401 -12.256 -13.779 1.00 2.53 C ATOM 204 CD1 TYR A 16 8.927 -11.935 -15.045 1.00 11.22 C ATOM 205 CD2 TYR A 16 10.762 -12.119 -13.535 1.00 1.40 C ATOM 206 CE1 TYR A 16 9.781 -11.492 -16.036 1.00 52.43 C ATOM 207 CE2 TYR A 16 11.623 -11.675 -14.520 1.00 0.21 C ATOM 208 CZ TYR A 16 11.128 -11.363 -15.769 1.00 12.22 C ATOM 209 OH TYR A 16 11.982 -10.922 -16.753 1.00 44.30 O ATOM 0 H TYR A 16 7.040 -13.889 -11.044 1.00 43.15 H new ATOM 0 HA TYR A 16 7.475 -14.334 -13.749 1.00 50.53 H new ATOM 0 HB2 TYR A 16 7.560 -12.129 -12.709 1.00 45.13 H new ATOM 0 HB3 TYR A 16 8.934 -12.594 -11.725 1.00 45.13 H new ATOM 0 HD1 TYR A 16 7.873 -12.034 -15.258 1.00 11.22 H new ATOM 0 HD2 TYR A 16 11.153 -12.364 -12.559 1.00 1.40 H new ATOM 0 HE1 TYR A 16 9.396 -11.248 -17.015 1.00 52.43 H new ATOM 0 HE2 TYR A 16 12.678 -11.573 -14.313 1.00 0.21 H new ATOM 0 HH TYR A 16 12.896 -10.886 -16.401 1.00 44.30 H new ATOM 219 N ASP A 17 9.657 -15.446 -14.195 1.00 52.05 N ATOM 220 CA ASP A 17 10.832 -16.271 -14.450 1.00 73.43 C ATOM 221 C ASP A 17 10.726 -17.607 -13.722 1.00 32.35 C ATOM 222 O ASP A 17 11.627 -17.993 -12.977 1.00 33.25 O ATOM 223 CB ASP A 17 12.101 -15.538 -14.014 1.00 40.35 C ATOM 224 CG ASP A 17 12.604 -14.573 -15.071 1.00 31.34 C ATOM 225 OD1 ASP A 17 11.832 -14.256 -15.999 1.00 61.25 O ATOM 226 OD2 ASP A 17 13.770 -14.136 -14.969 1.00 35.23 O ATOM 0 H ASP A 17 9.134 -15.188 -15.032 1.00 52.05 H new ATOM 0 HA ASP A 17 10.884 -16.464 -15.521 1.00 73.43 H new ATOM 0 HB2 ASP A 17 11.903 -14.992 -13.092 1.00 40.35 H new ATOM 0 HB3 ASP A 17 12.880 -16.267 -13.791 1.00 40.35 H new ATOM 231 N VAL A 18 9.618 -18.309 -13.941 1.00 24.22 N ATOM 232 CA VAL A 18 9.394 -19.602 -13.305 1.00 62.02 C ATOM 233 C VAL A 18 8.526 -20.501 -14.179 1.00 10.44 C ATOM 234 O VAL A 18 7.612 -20.030 -14.854 1.00 53.50 O ATOM 235 CB VAL A 18 8.724 -19.442 -11.927 1.00 45.45 C ATOM 236 CG1 VAL A 18 8.445 -20.802 -11.308 1.00 21.24 C ATOM 237 CG2 VAL A 18 9.593 -18.596 -11.008 1.00 62.15 C ATOM 0 H VAL A 18 8.862 -18.004 -14.554 1.00 24.22 H new ATOM 0 HA VAL A 18 10.373 -20.063 -13.173 1.00 62.02 H new ATOM 0 HB VAL A 18 7.772 -18.929 -12.062 1.00 45.45 H new ATOM 0 HG11 VAL A 18 7.972 -20.669 -10.335 1.00 21.24 H new ATOM 0 HG12 VAL A 18 7.781 -21.369 -11.960 1.00 21.24 H new ATOM 0 HG13 VAL A 18 9.382 -21.345 -11.184 1.00 21.24 H new ATOM 0 HG21 VAL A 18 9.105 -18.493 -10.039 1.00 62.15 H new ATOM 0 HG22 VAL A 18 10.561 -19.079 -10.877 1.00 62.15 H new ATOM 0 HG23 VAL A 18 9.736 -17.609 -11.449 1.00 62.15 H new ATOM 247 N GLU A 19 8.819 -21.797 -14.159 1.00 73.31 N ATOM 248 CA GLU A 19 8.064 -22.762 -14.950 1.00 70.03 C ATOM 249 C GLU A 19 6.600 -22.790 -14.522 1.00 34.22 C ATOM 250 O GLU A 19 6.263 -22.418 -13.397 1.00 74.33 O ATOM 251 CB GLU A 19 8.674 -24.158 -14.811 1.00 25.10 C ATOM 252 CG GLU A 19 8.546 -25.006 -16.065 1.00 64.31 C ATOM 253 CD GLU A 19 8.262 -26.464 -15.757 1.00 44.33 C ATOM 254 OE1 GLU A 19 9.231 -27.226 -15.555 1.00 73.31 O ATOM 255 OE2 GLU A 19 7.073 -26.842 -15.719 1.00 10.32 O ATOM 0 H GLU A 19 9.573 -22.203 -13.605 1.00 73.31 H new ATOM 0 HA GLU A 19 8.113 -22.454 -15.994 1.00 70.03 H new ATOM 0 HB2 GLU A 19 9.729 -24.060 -14.555 1.00 25.10 H new ATOM 0 HB3 GLU A 19 8.191 -24.675 -13.982 1.00 25.10 H new ATOM 0 HG2 GLU A 19 7.745 -24.608 -16.688 1.00 64.31 H new ATOM 0 HG3 GLU A 19 9.467 -24.933 -16.644 1.00 64.31 H new ATOM 262 N CYS A 20 5.733 -23.234 -15.426 1.00 41.54 N ATOM 263 CA CYS A 20 4.305 -23.310 -15.145 1.00 32.03 C ATOM 264 C CYS A 20 3.688 -24.547 -15.792 1.00 2.04 C ATOM 265 O CYS A 20 4.203 -25.063 -16.784 1.00 53.10 O ATOM 266 CB CYS A 20 3.596 -22.051 -15.648 1.00 42.11 C ATOM 267 SG CYS A 20 4.050 -21.571 -17.346 1.00 0.23 S ATOM 0 H CYS A 20 5.995 -23.547 -16.361 1.00 41.54 H new ATOM 0 HA CYS A 20 4.177 -23.384 -14.065 1.00 32.03 H new ATOM 0 HB2 CYS A 20 2.519 -22.211 -15.603 1.00 42.11 H new ATOM 0 HB3 CYS A 20 3.824 -21.225 -14.975 1.00 42.11 H new ATOM 272 N ASP A 21 2.584 -25.017 -15.223 1.00 14.24 N ATOM 273 CA ASP A 21 1.895 -26.192 -15.744 1.00 24.00 C ATOM 274 C ASP A 21 0.689 -25.787 -16.584 1.00 55.35 C ATOM 275 O ASP A 21 0.005 -24.810 -16.277 1.00 20.32 O ATOM 276 CB ASP A 21 1.451 -27.100 -14.596 1.00 64.33 C ATOM 277 CG ASP A 21 2.614 -27.557 -13.737 1.00 14.15 C ATOM 278 OD1 ASP A 21 3.591 -28.096 -14.297 1.00 42.32 O ATOM 279 OD2 ASP A 21 2.546 -27.375 -12.503 1.00 41.22 O ATOM 0 H ASP A 21 2.146 -24.602 -14.400 1.00 14.24 H new ATOM 0 HA ASP A 21 2.591 -26.738 -16.381 1.00 24.00 H new ATOM 0 HB2 ASP A 21 0.730 -26.569 -13.974 1.00 64.33 H new ATOM 0 HB3 ASP A 21 0.939 -27.972 -15.003 1.00 64.33 H new ATOM 284 N SER A 22 0.433 -26.543 -17.647 1.00 43.25 N ATOM 285 CA SER A 22 -0.688 -26.260 -18.536 1.00 10.54 C ATOM 286 C SER A 22 -0.570 -24.859 -19.130 1.00 30.32 C ATOM 287 O SER A 22 -1.560 -24.272 -19.564 1.00 43.50 O ATOM 288 CB SER A 22 -2.011 -26.395 -17.780 1.00 34.30 C ATOM 289 OG SER A 22 -1.991 -27.516 -16.913 1.00 3.34 O ATOM 0 H SER A 22 0.987 -27.357 -17.914 1.00 43.25 H new ATOM 0 HA SER A 22 -0.666 -26.984 -19.350 1.00 10.54 H new ATOM 0 HB2 SER A 22 -2.198 -25.489 -17.204 1.00 34.30 H new ATOM 0 HB3 SER A 22 -2.831 -26.496 -18.491 1.00 34.30 H new ATOM 0 HG SER A 22 -2.847 -27.579 -16.440 1.00 3.34 H new ATOM 295 N GLY A 23 0.650 -24.330 -19.145 1.00 71.41 N ATOM 296 CA GLY A 23 0.876 -23.004 -19.688 1.00 4.45 C ATOM 297 C GLY A 23 0.078 -21.937 -18.964 1.00 24.33 C ATOM 298 O GLY A 23 -0.156 -20.856 -19.503 1.00 34.42 O ATOM 0 H GLY A 23 1.485 -24.796 -18.791 1.00 71.41 H new ATOM 0 HA2 GLY A 23 1.938 -22.765 -19.625 1.00 4.45 H new ATOM 0 HA3 GLY A 23 0.610 -22.997 -20.745 1.00 4.45 H new ATOM 302 N GLU A 24 -0.341 -22.243 -17.740 1.00 4.35 N ATOM 303 CA GLU A 24 -1.119 -21.302 -16.943 1.00 34.14 C ATOM 304 C GLU A 24 -0.223 -20.538 -15.973 1.00 24.14 C ATOM 305 O GLU A 24 0.541 -21.135 -15.213 1.00 74.40 O ATOM 306 CB GLU A 24 -2.215 -22.039 -16.169 1.00 65.20 C ATOM 307 CG GLU A 24 -3.289 -21.121 -15.611 1.00 71.05 C ATOM 308 CD GLU A 24 -4.117 -20.464 -16.699 1.00 21.11 C ATOM 309 OE1 GLU A 24 -3.652 -19.457 -17.273 1.00 30.23 O ATOM 310 OE2 GLU A 24 -5.230 -20.958 -16.976 1.00 52.20 O ATOM 0 H GLU A 24 -0.155 -23.134 -17.279 1.00 4.35 H new ATOM 0 HA GLU A 24 -1.582 -20.587 -17.623 1.00 34.14 H new ATOM 0 HB2 GLU A 24 -2.682 -22.772 -16.827 1.00 65.20 H new ATOM 0 HB3 GLU A 24 -1.759 -22.592 -15.348 1.00 65.20 H new ATOM 0 HG2 GLU A 24 -3.946 -21.693 -14.955 1.00 71.05 H new ATOM 0 HG3 GLU A 24 -2.821 -20.349 -15.000 1.00 71.05 H new ATOM 317 N CYS A 25 -0.320 -19.213 -16.005 1.00 31.35 N ATOM 318 CA CYS A 25 0.482 -18.366 -15.130 1.00 54.32 C ATOM 319 C CYS A 25 -0.374 -17.771 -14.016 1.00 0.54 C ATOM 320 O CYS A 25 -1.603 -17.793 -14.082 1.00 34.41 O ATOM 321 CB CYS A 25 1.141 -17.245 -15.936 1.00 54.42 C ATOM 322 SG CYS A 25 2.824 -17.634 -16.513 1.00 22.21 S ATOM 0 H CYS A 25 -0.946 -18.703 -16.628 1.00 31.35 H new ATOM 0 HA CYS A 25 1.258 -18.984 -14.678 1.00 54.32 H new ATOM 0 HB2 CYS A 25 0.516 -17.017 -16.800 1.00 54.42 H new ATOM 0 HB3 CYS A 25 1.178 -16.345 -15.323 1.00 54.42 H new ATOM 327 N CYS A 26 0.285 -17.238 -12.992 1.00 51.30 N ATOM 328 CA CYS A 26 -0.413 -16.636 -11.862 1.00 73.43 C ATOM 329 C CYS A 26 -1.382 -15.556 -12.334 1.00 43.51 C ATOM 330 O CYS A 26 -1.374 -15.169 -13.502 1.00 63.15 O ATOM 331 CB CYS A 26 0.591 -16.041 -10.874 1.00 0.52 C ATOM 332 SG CYS A 26 0.166 -16.317 -9.124 1.00 55.32 S ATOM 0 H CYS A 26 1.302 -17.211 -12.922 1.00 51.30 H new ATOM 0 HA CYS A 26 -0.984 -17.418 -11.361 1.00 73.43 H new ATOM 0 HB2 CYS A 26 1.574 -16.469 -11.070 1.00 0.52 H new ATOM 0 HB3 CYS A 26 0.669 -14.969 -11.053 1.00 0.52 H new ATOM 337 N GLN A 27 -2.213 -15.073 -11.417 1.00 15.22 N ATOM 338 CA GLN A 27 -3.188 -14.037 -11.739 1.00 62.03 C ATOM 339 C GLN A 27 -2.501 -12.805 -12.320 1.00 20.31 C ATOM 340 O GLN A 27 -2.708 -12.456 -13.482 1.00 41.32 O ATOM 341 CB GLN A 27 -3.985 -13.651 -10.492 1.00 42.21 C ATOM 342 CG GLN A 27 -4.594 -14.840 -9.767 1.00 2.12 C ATOM 343 CD GLN A 27 -5.467 -15.689 -10.669 1.00 62.33 C ATOM 344 OE1 GLN A 27 -4.967 -16.455 -11.494 1.00 32.21 O ATOM 345 NE2 GLN A 27 -6.780 -15.558 -10.518 1.00 25.33 N ATOM 0 H GLN A 27 -2.231 -15.382 -10.445 1.00 15.22 H new ATOM 0 HA GLN A 27 -3.871 -14.437 -12.488 1.00 62.03 H new ATOM 0 HB2 GLN A 27 -3.331 -13.113 -9.805 1.00 42.21 H new ATOM 0 HB3 GLN A 27 -4.781 -12.964 -10.778 1.00 42.21 H new ATOM 0 HG2 GLN A 27 -3.796 -15.457 -9.355 1.00 2.12 H new ATOM 0 HG3 GLN A 27 -5.187 -14.482 -8.925 1.00 2.12 H new ATOM 0 HE21 GLN A 27 -7.151 -14.911 -9.822 1.00 25.33 H new ATOM 0 HE22 GLN A 27 -7.417 -16.104 -11.098 1.00 25.33 H new ATOM 354 N LYS A 28 -1.683 -12.150 -11.503 1.00 63.34 N ATOM 355 CA LYS A 28 -0.964 -10.957 -11.935 1.00 23.50 C ATOM 356 C LYS A 28 0.345 -10.804 -11.167 1.00 45.25 C ATOM 357 O LYS A 28 0.590 -11.513 -10.192 1.00 34.11 O ATOM 358 CB LYS A 28 -1.833 -9.713 -11.736 1.00 64.44 C ATOM 359 CG LYS A 28 -3.166 -9.781 -12.461 1.00 42.31 C ATOM 360 CD LYS A 28 -3.988 -8.523 -12.234 1.00 62.04 C ATOM 361 CE LYS A 28 -5.480 -8.816 -12.281 1.00 64.23 C ATOM 362 NZ LYS A 28 -6.259 -7.647 -12.774 1.00 14.04 N ATOM 0 H LYS A 28 -1.501 -12.425 -10.538 1.00 63.34 H new ATOM 0 HA LYS A 28 -0.733 -11.065 -12.995 1.00 23.50 H new ATOM 0 HB2 LYS A 28 -2.015 -9.574 -10.670 1.00 64.44 H new ATOM 0 HB3 LYS A 28 -1.284 -8.837 -12.083 1.00 64.44 H new ATOM 0 HG2 LYS A 28 -2.994 -9.917 -13.529 1.00 42.31 H new ATOM 0 HG3 LYS A 28 -3.726 -10.650 -12.115 1.00 42.31 H new ATOM 0 HD2 LYS A 28 -3.732 -8.089 -11.268 1.00 62.04 H new ATOM 0 HD3 LYS A 28 -3.738 -7.782 -12.993 1.00 62.04 H new ATOM 0 HE2 LYS A 28 -5.662 -9.673 -12.929 1.00 64.23 H new ATOM 0 HE3 LYS A 28 -5.828 -9.090 -11.285 1.00 64.23 H new ATOM 0 HZ1 LYS A 28 -7.271 -7.887 -12.791 1.00 14.04 H new ATOM 0 HZ2 LYS A 28 -6.106 -6.836 -12.141 1.00 14.04 H new ATOM 0 HZ3 LYS A 28 -5.945 -7.401 -13.734 1.00 14.04 H new ATOM 376 N GLN A 29 1.182 -9.873 -11.614 1.00 43.21 N ATOM 377 CA GLN A 29 2.466 -9.627 -10.968 1.00 11.43 C ATOM 378 C GLN A 29 2.871 -8.163 -11.103 1.00 4.44 C ATOM 379 O GLN A 29 2.665 -7.545 -12.147 1.00 42.35 O ATOM 380 CB GLN A 29 3.546 -10.525 -11.573 1.00 20.14 C ATOM 381 CG GLN A 29 4.937 -10.263 -11.017 1.00 74.31 C ATOM 382 CD GLN A 29 5.775 -11.523 -10.925 1.00 11.12 C ATOM 383 OE1 GLN A 29 5.342 -12.602 -11.330 1.00 53.13 O ATOM 384 NE2 GLN A 29 6.983 -11.392 -10.389 1.00 61.45 N ATOM 0 H GLN A 29 0.994 -9.277 -12.420 1.00 43.21 H new ATOM 0 HA GLN A 29 2.362 -9.860 -9.908 1.00 11.43 H new ATOM 0 HB2 GLN A 29 3.282 -11.567 -11.394 1.00 20.14 H new ATOM 0 HB3 GLN A 29 3.563 -10.382 -12.653 1.00 20.14 H new ATOM 0 HG2 GLN A 29 5.447 -9.537 -11.651 1.00 74.31 H new ATOM 0 HG3 GLN A 29 4.850 -9.816 -10.027 1.00 74.31 H new ATOM 0 HE21 GLN A 29 7.301 -10.478 -10.066 1.00 61.45 H new ATOM 0 HE22 GLN A 29 7.592 -12.205 -10.300 1.00 61.45 H new ATOM 393 N TYR A 30 3.448 -7.613 -10.040 1.00 23.54 N ATOM 394 CA TYR A 30 3.880 -6.221 -10.038 1.00 41.23 C ATOM 395 C TYR A 30 5.230 -6.068 -10.732 1.00 61.44 C ATOM 396 O TYR A 30 6.249 -6.563 -10.249 1.00 65.35 O ATOM 397 CB TYR A 30 3.969 -5.694 -8.605 1.00 54.21 C ATOM 398 CG TYR A 30 3.895 -4.187 -8.509 1.00 14.35 C ATOM 399 CD1 TYR A 30 2.890 -3.478 -9.157 1.00 22.05 C ATOM 400 CD2 TYR A 30 4.829 -3.471 -7.770 1.00 62.24 C ATOM 401 CE1 TYR A 30 2.819 -2.101 -9.072 1.00 11.02 C ATOM 402 CE2 TYR A 30 4.765 -2.094 -7.679 1.00 32.41 C ATOM 403 CZ TYR A 30 3.758 -1.414 -8.331 1.00 41.25 C ATOM 404 OH TYR A 30 3.691 -0.042 -8.244 1.00 23.10 O ATOM 0 H TYR A 30 3.627 -8.111 -9.168 1.00 23.54 H new ATOM 0 HA TYR A 30 3.141 -5.638 -10.587 1.00 41.23 H new ATOM 0 HB2 TYR A 30 3.160 -6.127 -8.016 1.00 54.21 H new ATOM 0 HB3 TYR A 30 4.904 -6.033 -8.160 1.00 54.21 H new ATOM 0 HD1 TYR A 30 2.152 -4.013 -9.737 1.00 22.05 H new ATOM 0 HD2 TYR A 30 5.619 -4.000 -7.258 1.00 62.24 H new ATOM 0 HE1 TYR A 30 2.033 -1.565 -9.583 1.00 11.02 H new ATOM 0 HE2 TYR A 30 5.499 -1.553 -7.101 1.00 32.41 H new ATOM 0 HH TYR A 30 4.425 0.287 -7.684 1.00 23.10 H new ATOM 414 N LEU A 31 5.229 -5.379 -11.868 1.00 63.52 N ATOM 415 CA LEU A 31 6.453 -5.160 -12.631 1.00 4.33 C ATOM 416 C LEU A 31 6.505 -3.738 -13.181 1.00 15.13 C ATOM 417 O LEU A 31 5.518 -3.234 -13.718 1.00 1.03 O ATOM 418 CB LEU A 31 6.551 -6.166 -13.778 1.00 74.52 C ATOM 419 CG LEU A 31 6.697 -7.634 -13.373 1.00 52.33 C ATOM 420 CD1 LEU A 31 6.070 -8.541 -14.420 1.00 71.42 C ATOM 421 CD2 LEU A 31 8.163 -7.987 -13.168 1.00 13.32 C ATOM 0 H LEU A 31 4.395 -4.962 -12.281 1.00 63.52 H new ATOM 0 HA LEU A 31 7.300 -5.302 -11.959 1.00 4.33 H new ATOM 0 HB2 LEU A 31 5.660 -6.068 -14.398 1.00 74.52 H new ATOM 0 HB3 LEU A 31 7.404 -5.895 -14.400 1.00 74.52 H new ATOM 0 HG LEU A 31 6.172 -7.785 -12.430 1.00 52.33 H new ATOM 0 HD11 LEU A 31 6.183 -9.581 -14.115 1.00 71.42 H new ATOM 0 HD12 LEU A 31 5.010 -8.305 -14.518 1.00 71.42 H new ATOM 0 HD13 LEU A 31 6.566 -8.388 -15.378 1.00 71.42 H new ATOM 0 HD21 LEU A 31 8.248 -9.035 -12.880 1.00 13.32 H new ATOM 0 HD22 LEU A 31 8.711 -7.820 -14.095 1.00 13.32 H new ATOM 0 HD23 LEU A 31 8.582 -7.360 -12.381 1.00 13.32 H new ATOM 433 N TRP A 32 7.660 -3.098 -13.045 1.00 23.11 N ATOM 434 CA TRP A 32 7.841 -1.735 -13.530 1.00 55.45 C ATOM 435 C TRP A 32 6.841 -0.787 -12.876 1.00 62.20 C ATOM 436 O TRP A 32 6.258 0.070 -13.540 1.00 11.11 O ATOM 437 CB TRP A 32 7.685 -1.688 -15.051 1.00 63.44 C ATOM 438 CG TRP A 32 8.914 -2.130 -15.788 1.00 11.34 C ATOM 439 CD1 TRP A 32 9.465 -3.379 -15.787 1.00 70.24 C ATOM 440 CD2 TRP A 32 9.744 -1.323 -16.630 1.00 3.11 C ATOM 441 NE1 TRP A 32 10.588 -3.398 -16.579 1.00 1.11 N ATOM 442 CE2 TRP A 32 10.780 -2.149 -17.108 1.00 24.12 C ATOM 443 CE3 TRP A 32 9.712 0.016 -17.029 1.00 5.04 C ATOM 444 CZ2 TRP A 32 11.774 -1.678 -17.962 1.00 11.21 C ATOM 445 CZ3 TRP A 32 10.699 0.482 -17.876 1.00 44.31 C ATOM 446 CH2 TRP A 32 11.718 -0.363 -18.336 1.00 2.40 C ATOM 0 H TRP A 32 8.486 -3.501 -12.603 1.00 23.11 H new ATOM 0 HA TRP A 32 8.848 -1.412 -13.264 1.00 55.45 H new ATOM 0 HB2 TRP A 32 6.847 -2.321 -15.343 1.00 63.44 H new ATOM 0 HB3 TRP A 32 7.435 -0.671 -15.352 1.00 63.44 H new ATOM 0 HD1 TRP A 32 9.076 -4.227 -15.244 1.00 70.24 H new ATOM 0 HE1 TRP A 32 11.182 -4.210 -16.746 1.00 1.11 H new ATOM 0 HE3 TRP A 32 8.930 0.675 -16.681 1.00 5.04 H new ATOM 0 HZ2 TRP A 32 12.561 -2.327 -18.316 1.00 11.21 H new ATOM 0 HZ3 TRP A 32 10.685 1.516 -18.189 1.00 44.31 H new ATOM 0 HH2 TRP A 32 12.474 0.032 -18.999 1.00 2.40 H new ATOM 457 N TYR A 33 6.648 -0.947 -11.572 1.00 4.35 N ATOM 458 CA TYR A 33 5.717 -0.106 -10.828 1.00 64.21 C ATOM 459 C TYR A 33 4.312 -0.198 -11.416 1.00 4.33 C ATOM 460 O TYR A 33 3.560 0.777 -11.412 1.00 32.31 O ATOM 461 CB TYR A 33 6.192 1.348 -10.836 1.00 60.14 C ATOM 462 CG TYR A 33 7.398 1.596 -9.958 1.00 53.45 C ATOM 463 CD1 TYR A 33 8.652 1.116 -10.315 1.00 32.52 C ATOM 464 CD2 TYR A 33 7.283 2.311 -8.772 1.00 71.25 C ATOM 465 CE1 TYR A 33 9.756 1.339 -9.516 1.00 2.44 C ATOM 466 CE2 TYR A 33 8.382 2.541 -7.968 1.00 30.21 C ATOM 467 CZ TYR A 33 9.616 2.053 -8.343 1.00 63.15 C ATOM 468 OH TYR A 33 10.713 2.279 -7.544 1.00 23.40 O ATOM 0 H TYR A 33 7.124 -1.651 -11.008 1.00 4.35 H new ATOM 0 HA TYR A 33 5.685 -0.464 -9.799 1.00 64.21 H new ATOM 0 HB2 TYR A 33 6.432 1.637 -11.859 1.00 60.14 H new ATOM 0 HB3 TYR A 33 5.375 1.990 -10.507 1.00 60.14 H new ATOM 0 HD1 TYR A 33 8.765 0.559 -11.233 1.00 32.52 H new ATOM 0 HD2 TYR A 33 6.318 2.693 -8.474 1.00 71.25 H new ATOM 0 HE1 TYR A 33 10.723 0.957 -9.807 1.00 2.44 H new ATOM 0 HE2 TYR A 33 8.276 3.100 -7.050 1.00 30.21 H new ATOM 0 HH TYR A 33 10.443 2.798 -6.757 1.00 23.40 H new ATOM 478 N LYS A 34 3.965 -1.377 -11.920 1.00 50.31 N ATOM 479 CA LYS A 34 2.650 -1.600 -12.510 1.00 44.42 C ATOM 480 C LYS A 34 2.310 -3.086 -12.535 1.00 62.42 C ATOM 481 O LYS A 34 3.138 -3.916 -12.911 1.00 44.34 O ATOM 482 CB LYS A 34 2.603 -1.031 -13.930 1.00 51.12 C ATOM 483 CG LYS A 34 2.238 0.443 -13.983 1.00 63.43 C ATOM 484 CD LYS A 34 1.867 0.875 -15.392 1.00 22.20 C ATOM 485 CE LYS A 34 3.103 1.107 -16.248 1.00 21.14 C ATOM 486 NZ LYS A 34 2.754 1.332 -17.678 1.00 34.54 N ATOM 0 H LYS A 34 4.576 -2.193 -11.932 1.00 50.31 H new ATOM 0 HA LYS A 34 1.911 -1.087 -11.895 1.00 44.42 H new ATOM 0 HB2 LYS A 34 3.575 -1.173 -14.402 1.00 51.12 H new ATOM 0 HB3 LYS A 34 1.879 -1.597 -14.516 1.00 51.12 H new ATOM 0 HG2 LYS A 34 1.402 0.636 -13.310 1.00 63.43 H new ATOM 0 HG3 LYS A 34 3.078 1.040 -13.628 1.00 63.43 H new ATOM 0 HD2 LYS A 34 1.241 0.112 -15.855 1.00 22.20 H new ATOM 0 HD3 LYS A 34 1.276 1.790 -15.349 1.00 22.20 H new ATOM 0 HE2 LYS A 34 3.651 1.969 -15.868 1.00 21.14 H new ATOM 0 HE3 LYS A 34 3.767 0.246 -16.167 1.00 21.14 H new ATOM 0 HZ1 LYS A 34 3.623 1.486 -18.227 1.00 34.54 H new ATOM 0 HZ2 LYS A 34 2.253 0.499 -18.048 1.00 34.54 H new ATOM 0 HZ3 LYS A 34 2.141 2.168 -17.758 1.00 34.54 H new ATOM 500 N TRP A 35 1.088 -3.415 -12.134 1.00 32.41 N ATOM 501 CA TRP A 35 0.638 -4.803 -12.112 1.00 3.20 C ATOM 502 C TRP A 35 0.347 -5.303 -13.522 1.00 61.05 C ATOM 503 O TRP A 35 -0.652 -4.922 -14.132 1.00 52.11 O ATOM 504 CB TRP A 35 -0.611 -4.942 -11.240 1.00 63.01 C ATOM 505 CG TRP A 35 -0.338 -4.757 -9.778 1.00 53.40 C ATOM 506 CD1 TRP A 35 -0.464 -3.601 -9.061 1.00 70.10 C ATOM 507 CD2 TRP A 35 0.108 -5.757 -8.856 1.00 11.21 C ATOM 508 NE1 TRP A 35 -0.123 -3.823 -7.749 1.00 1.25 N ATOM 509 CE2 TRP A 35 0.231 -5.137 -7.597 1.00 32.43 C ATOM 510 CE3 TRP A 35 0.414 -7.116 -8.971 1.00 15.43 C ATOM 511 CZ2 TRP A 35 0.647 -5.831 -6.464 1.00 22.23 C ATOM 512 CZ3 TRP A 35 0.827 -7.803 -7.845 1.00 51.33 C ATOM 513 CH2 TRP A 35 0.940 -7.160 -6.605 1.00 71.50 C ATOM 0 H TRP A 35 0.391 -2.740 -11.820 1.00 32.41 H new ATOM 0 HA TRP A 35 1.437 -5.411 -11.689 1.00 3.20 H new ATOM 0 HB2 TRP A 35 -1.352 -4.209 -11.560 1.00 63.01 H new ATOM 0 HB3 TRP A 35 -1.048 -5.928 -11.399 1.00 63.01 H new ATOM 0 HD1 TRP A 35 -0.784 -2.652 -9.466 1.00 70.10 H new ATOM 0 HE1 TRP A 35 -0.132 -3.122 -7.008 1.00 1.25 H new ATOM 0 HE3 TRP A 35 0.329 -7.620 -9.922 1.00 15.43 H new ATOM 0 HZ2 TRP A 35 0.735 -5.338 -5.507 1.00 22.23 H new ATOM 0 HZ3 TRP A 35 1.067 -8.853 -7.922 1.00 51.33 H new ATOM 0 HH2 TRP A 35 1.265 -7.725 -5.744 1.00 71.50 H new ATOM 524 N ARG A 36 1.226 -6.158 -14.036 1.00 35.35 N ATOM 525 CA ARG A 36 1.062 -6.710 -15.375 1.00 41.43 C ATOM 526 C ARG A 36 0.855 -8.220 -15.320 1.00 32.41 C ATOM 527 O ARG A 36 1.285 -8.897 -14.386 1.00 4.02 O ATOM 528 CB ARG A 36 2.283 -6.383 -16.237 1.00 4.13 C ATOM 529 CG ARG A 36 2.795 -4.963 -16.054 1.00 61.34 C ATOM 530 CD ARG A 36 3.993 -4.684 -16.949 1.00 13.32 C ATOM 531 NE ARG A 36 4.435 -3.295 -16.853 1.00 73.04 N ATOM 532 CZ ARG A 36 5.247 -2.720 -17.734 1.00 34.14 C ATOM 533 NH1 ARG A 36 5.702 -3.411 -18.770 1.00 3.42 N ATOM 534 NH2 ARG A 36 5.604 -1.452 -17.579 1.00 11.44 N ATOM 0 H ARG A 36 2.059 -6.483 -13.545 1.00 35.35 H new ATOM 0 HA ARG A 36 0.177 -6.256 -15.822 1.00 41.43 H new ATOM 0 HB2 ARG A 36 3.084 -7.083 -15.998 1.00 4.13 H new ATOM 0 HB3 ARG A 36 2.028 -6.536 -17.286 1.00 4.13 H new ATOM 0 HG2 ARG A 36 1.997 -4.255 -16.280 1.00 61.34 H new ATOM 0 HG3 ARG A 36 3.074 -4.807 -15.012 1.00 61.34 H new ATOM 0 HD2 ARG A 36 4.814 -5.346 -16.673 1.00 13.32 H new ATOM 0 HD3 ARG A 36 3.734 -4.912 -17.983 1.00 13.32 H new ATOM 0 HE ARG A 36 4.102 -2.736 -16.067 1.00 73.04 H new ATOM 0 HH11 ARG A 36 5.429 -4.386 -18.892 1.00 3.42 H new ATOM 0 HH12 ARG A 36 6.325 -2.967 -19.445 1.00 3.42 H new ATOM 0 HH21 ARG A 36 5.255 -0.918 -16.783 1.00 11.44 H new ATOM 0 HH22 ARG A 36 6.227 -1.011 -18.256 1.00 11.44 H new ATOM 548 N PRO A 37 0.179 -8.763 -16.344 1.00 21.14 N ATOM 549 CA PRO A 37 -0.101 -10.199 -16.435 1.00 22.12 C ATOM 550 C PRO A 37 1.157 -11.019 -16.702 1.00 52.15 C ATOM 551 O PRO A 37 2.238 -10.466 -16.908 1.00 25.54 O ATOM 552 CB PRO A 37 -1.066 -10.298 -17.619 1.00 3.00 C ATOM 553 CG PRO A 37 -0.766 -9.100 -18.453 1.00 31.33 C ATOM 554 CD PRO A 37 -0.363 -8.017 -17.491 1.00 54.42 C ATOM 0 HA PRO A 37 -0.506 -10.595 -15.504 1.00 22.12 H new ATOM 0 HB2 PRO A 37 -0.911 -11.220 -18.180 1.00 3.00 H new ATOM 0 HB3 PRO A 37 -2.104 -10.298 -17.285 1.00 3.00 H new ATOM 0 HG2 PRO A 37 0.034 -9.309 -19.163 1.00 31.33 H new ATOM 0 HG3 PRO A 37 -1.638 -8.801 -19.035 1.00 31.33 H new ATOM 0 HD2 PRO A 37 0.382 -7.351 -17.925 1.00 54.42 H new ATOM 0 HD3 PRO A 37 -1.213 -7.399 -17.203 1.00 54.42 H new ATOM 562 N LEU A 38 1.008 -12.339 -16.700 1.00 24.03 N ATOM 563 CA LEU A 38 2.133 -13.236 -16.943 1.00 40.20 C ATOM 564 C LEU A 38 1.787 -14.265 -18.014 1.00 72.12 C ATOM 565 O LEU A 38 0.641 -14.704 -18.121 1.00 4.34 O ATOM 566 CB LEU A 38 2.534 -13.945 -15.649 1.00 24.34 C ATOM 567 CG LEU A 38 3.145 -13.062 -14.560 1.00 41.54 C ATOM 568 CD1 LEU A 38 3.561 -13.901 -13.362 1.00 53.31 C ATOM 569 CD2 LEU A 38 4.334 -12.285 -15.108 1.00 72.44 C ATOM 0 H LEU A 38 0.120 -12.812 -16.533 1.00 24.03 H new ATOM 0 HA LEU A 38 2.973 -12.638 -17.297 1.00 40.20 H new ATOM 0 HB2 LEU A 38 1.651 -14.435 -15.238 1.00 24.34 H new ATOM 0 HB3 LEU A 38 3.249 -14.730 -15.895 1.00 24.34 H new ATOM 0 HG LEU A 38 2.389 -12.348 -14.232 1.00 41.54 H new ATOM 0 HD11 LEU A 38 3.993 -13.255 -12.598 1.00 53.31 H new ATOM 0 HD12 LEU A 38 2.688 -14.411 -12.954 1.00 53.31 H new ATOM 0 HD13 LEU A 38 4.300 -14.639 -13.674 1.00 53.31 H new ATOM 0 HD21 LEU A 38 4.756 -11.662 -14.319 1.00 72.44 H new ATOM 0 HD22 LEU A 38 5.092 -12.983 -15.464 1.00 72.44 H new ATOM 0 HD23 LEU A 38 4.006 -11.653 -15.933 1.00 72.44 H new ATOM 581 N ASP A 39 2.784 -14.648 -18.804 1.00 2.51 N ATOM 582 CA ASP A 39 2.586 -15.628 -19.865 1.00 63.11 C ATOM 583 C ASP A 39 3.831 -16.491 -20.047 1.00 1.13 C ATOM 584 O ASP A 39 4.954 -15.986 -20.052 1.00 62.01 O ATOM 585 CB ASP A 39 2.241 -14.926 -21.179 1.00 71.14 C ATOM 586 CG ASP A 39 0.748 -14.737 -21.360 1.00 14.24 C ATOM 587 OD1 ASP A 39 -0.020 -15.606 -20.897 1.00 73.15 O ATOM 588 OD2 ASP A 39 0.347 -13.720 -21.964 1.00 13.44 O ATOM 0 H ASP A 39 3.738 -14.294 -18.729 1.00 2.51 H new ATOM 0 HA ASP A 39 1.756 -16.274 -19.578 1.00 63.11 H new ATOM 0 HB2 ASP A 39 2.733 -13.954 -21.208 1.00 71.14 H new ATOM 0 HB3 ASP A 39 2.634 -15.508 -22.013 1.00 71.14 H new ATOM 593 N CYS A 40 3.624 -17.795 -20.194 1.00 63.21 N ATOM 594 CA CYS A 40 4.729 -18.730 -20.374 1.00 52.55 C ATOM 595 C CYS A 40 5.372 -18.553 -21.747 1.00 74.42 C ATOM 596 O CYS A 40 4.777 -18.892 -22.771 1.00 11.04 O ATOM 597 CB CYS A 40 4.238 -20.169 -20.210 1.00 24.41 C ATOM 598 SG CYS A 40 3.207 -20.439 -18.733 1.00 21.33 S ATOM 0 H CYS A 40 2.701 -18.229 -20.192 1.00 63.21 H new ATOM 0 HA CYS A 40 5.479 -18.520 -19.611 1.00 52.55 H new ATOM 0 HB2 CYS A 40 3.667 -20.450 -21.095 1.00 24.41 H new ATOM 0 HB3 CYS A 40 5.101 -20.833 -20.164 1.00 24.41 H new ATOM 603 N ARG A 41 6.590 -18.022 -21.760 1.00 54.32 N ATOM 604 CA ARG A 41 7.313 -17.800 -23.006 1.00 50.53 C ATOM 605 C ARG A 41 8.625 -18.578 -23.019 1.00 62.25 C ATOM 606 O ARG A 41 9.368 -18.581 -22.037 1.00 40.34 O ATOM 607 CB ARG A 41 7.591 -16.308 -23.201 1.00 11.24 C ATOM 608 CG ARG A 41 6.479 -15.571 -23.930 1.00 64.21 C ATOM 609 CD ARG A 41 6.337 -16.057 -25.364 1.00 42.42 C ATOM 610 NE ARG A 41 5.662 -15.076 -26.210 1.00 4.52 N ATOM 611 CZ ARG A 41 5.247 -15.332 -27.445 1.00 45.14 C ATOM 612 NH1 ARG A 41 5.437 -16.532 -27.976 1.00 50.13 N ATOM 613 NH2 ARG A 41 4.641 -14.387 -28.152 1.00 40.14 N ATOM 0 H ARG A 41 7.097 -17.738 -20.922 1.00 54.32 H new ATOM 0 HA ARG A 41 6.690 -18.157 -23.826 1.00 50.53 H new ATOM 0 HB2 ARG A 41 7.744 -15.845 -22.226 1.00 11.24 H new ATOM 0 HB3 ARG A 41 8.520 -16.190 -23.759 1.00 11.24 H new ATOM 0 HG2 ARG A 41 5.537 -15.715 -23.401 1.00 64.21 H new ATOM 0 HG3 ARG A 41 6.686 -14.501 -23.926 1.00 64.21 H new ATOM 0 HD2 ARG A 41 7.324 -16.271 -25.774 1.00 42.42 H new ATOM 0 HD3 ARG A 41 5.777 -16.992 -25.376 1.00 42.42 H new ATOM 0 HE ARG A 41 5.501 -14.143 -25.831 1.00 4.52 H new ATOM 0 HH11 ARG A 41 5.903 -17.261 -27.436 1.00 50.13 H new ATOM 0 HH12 ARG A 41 5.117 -16.726 -28.925 1.00 50.13 H new ATOM 0 HH21 ARG A 41 4.493 -13.463 -27.747 1.00 40.14 H new ATOM 0 HH22 ARG A 41 4.323 -14.585 -29.101 1.00 40.14 H new ATOM 627 N CYS A 42 8.904 -19.239 -24.138 1.00 50.22 N ATOM 628 CA CYS A 42 10.125 -20.022 -24.280 1.00 62.31 C ATOM 629 C CYS A 42 11.262 -19.164 -24.827 1.00 0.54 C ATOM 630 O CYS A 42 11.392 -18.983 -26.038 1.00 71.52 O ATOM 631 CB CYS A 42 9.885 -21.218 -25.204 1.00 54.44 C ATOM 632 SG CYS A 42 9.414 -22.747 -24.334 1.00 61.43 S ATOM 0 H CYS A 42 8.300 -19.248 -24.960 1.00 50.22 H new ATOM 0 HA CYS A 42 10.410 -20.385 -23.293 1.00 62.31 H new ATOM 0 HB2 CYS A 42 9.101 -20.962 -25.916 1.00 54.44 H new ATOM 0 HB3 CYS A 42 10.791 -21.405 -25.781 1.00 54.44 H new ATOM 758 N LYS A 51 13.474 -22.876 -22.166 1.00 32.41 N ATOM 759 CA LYS A 51 12.335 -23.325 -21.373 1.00 5.11 C ATOM 760 C LYS A 51 11.270 -22.236 -21.286 1.00 24.44 C ATOM 761 O LYS A 51 11.579 -21.046 -21.343 1.00 51.33 O ATOM 762 CB LYS A 51 12.792 -23.721 -19.967 1.00 15.13 C ATOM 763 CG LYS A 51 11.655 -24.160 -19.060 1.00 20.12 C ATOM 764 CD LYS A 51 12.150 -25.064 -17.943 1.00 61.24 C ATOM 765 CE LYS A 51 12.868 -24.272 -16.861 1.00 53.14 C ATOM 766 NZ LYS A 51 13.586 -25.161 -15.907 1.00 35.14 N ATOM 0 HA LYS A 51 11.900 -24.195 -21.866 1.00 5.11 H new ATOM 0 HB2 LYS A 51 13.518 -24.531 -20.044 1.00 15.13 H new ATOM 0 HB3 LYS A 51 13.305 -22.876 -19.509 1.00 15.13 H new ATOM 0 HG2 LYS A 51 11.171 -23.283 -18.632 1.00 20.12 H new ATOM 0 HG3 LYS A 51 10.902 -24.685 -19.647 1.00 20.12 H new ATOM 0 HD2 LYS A 51 11.307 -25.598 -17.505 1.00 61.24 H new ATOM 0 HD3 LYS A 51 12.825 -25.815 -18.354 1.00 61.24 H new ATOM 0 HE2 LYS A 51 13.578 -23.587 -17.324 1.00 53.14 H new ATOM 0 HE3 LYS A 51 12.146 -23.663 -16.317 1.00 53.14 H new ATOM 0 HZ1 LYS A 51 14.062 -24.583 -15.185 1.00 35.14 H new ATOM 0 HZ2 LYS A 51 12.905 -25.798 -15.446 1.00 35.14 H new ATOM 0 HZ3 LYS A 51 14.293 -25.724 -16.422 1.00 35.14 H new ATOM 780 N CYS A 52 10.016 -22.652 -21.145 1.00 22.11 N ATOM 781 CA CYS A 52 8.905 -21.713 -21.048 1.00 62.23 C ATOM 782 C CYS A 52 8.685 -21.277 -19.602 1.00 65.35 C ATOM 783 O CYS A 52 8.508 -22.109 -18.712 1.00 2.40 O ATOM 784 CB CYS A 52 7.626 -22.345 -21.602 1.00 25.11 C ATOM 785 SG CYS A 52 7.843 -23.175 -23.209 1.00 53.22 S ATOM 0 H CYS A 52 9.744 -23.634 -21.095 1.00 22.11 H new ATOM 0 HA CYS A 52 9.154 -20.832 -21.640 1.00 62.23 H new ATOM 0 HB2 CYS A 52 7.248 -23.069 -20.879 1.00 25.11 H new ATOM 0 HB3 CYS A 52 6.866 -21.571 -21.705 1.00 25.11 H new ATOM 790 N VAL A 53 8.698 -19.967 -19.377 1.00 24.43 N ATOM 791 CA VAL A 53 8.499 -19.420 -18.040 1.00 43.01 C ATOM 792 C VAL A 53 7.605 -18.186 -18.079 1.00 73.12 C ATOM 793 O VAL A 53 7.480 -17.529 -19.113 1.00 13.31 O ATOM 794 CB VAL A 53 9.840 -19.048 -17.381 1.00 5.54 C ATOM 795 CG1 VAL A 53 10.700 -20.287 -17.181 1.00 51.41 C ATOM 796 CG2 VAL A 53 10.574 -18.009 -18.216 1.00 11.34 C ATOM 0 H VAL A 53 8.844 -19.265 -20.103 1.00 24.43 H new ATOM 0 HA VAL A 53 8.015 -20.197 -17.448 1.00 43.01 H new ATOM 0 HB VAL A 53 9.635 -18.616 -16.402 1.00 5.54 H new ATOM 0 HG11 VAL A 53 11.643 -20.004 -16.714 1.00 51.41 H new ATOM 0 HG12 VAL A 53 10.175 -20.994 -16.539 1.00 51.41 H new ATOM 0 HG13 VAL A 53 10.898 -20.752 -18.147 1.00 51.41 H new ATOM 0 HG21 VAL A 53 11.520 -17.758 -17.735 1.00 11.34 H new ATOM 0 HG22 VAL A 53 10.768 -18.412 -19.210 1.00 11.34 H new ATOM 0 HG23 VAL A 53 9.961 -17.112 -18.302 1.00 11.34 H new ATOM 806 N CYS A 54 6.984 -17.876 -16.946 1.00 31.10 N ATOM 807 CA CYS A 54 6.100 -16.721 -16.849 1.00 1.20 C ATOM 808 C CYS A 54 6.865 -15.427 -17.115 1.00 74.21 C ATOM 809 O CYS A 54 7.856 -15.131 -16.448 1.00 31.43 O ATOM 810 CB CYS A 54 5.448 -16.666 -15.466 1.00 5.52 C ATOM 811 SG CYS A 54 4.231 -17.987 -15.164 1.00 51.42 S ATOM 0 H CYS A 54 7.077 -18.409 -16.081 1.00 31.10 H new ATOM 0 HA CYS A 54 5.322 -16.825 -17.606 1.00 1.20 H new ATOM 0 HB2 CYS A 54 6.227 -16.724 -14.706 1.00 5.52 H new ATOM 0 HB3 CYS A 54 4.957 -15.700 -15.346 1.00 5.52 H new ATOM 816 N ARG A 55 6.396 -14.661 -18.094 1.00 44.55 N ATOM 817 CA ARG A 55 7.036 -13.399 -18.450 1.00 32.43 C ATOM 818 C ARG A 55 6.012 -12.270 -18.514 1.00 51.20 C ATOM 819 O ARG A 55 4.815 -12.512 -18.673 1.00 43.44 O ATOM 820 CB ARG A 55 7.754 -13.528 -19.794 1.00 61.22 C ATOM 821 CG ARG A 55 9.082 -14.262 -19.707 1.00 61.44 C ATOM 822 CD ARG A 55 10.071 -13.522 -18.820 1.00 72.31 C ATOM 823 NE ARG A 55 11.320 -13.231 -19.518 1.00 3.53 N ATOM 824 CZ ARG A 55 11.479 -12.199 -20.340 1.00 25.42 C ATOM 825 NH1 ARG A 55 10.473 -11.366 -20.566 1.00 4.13 N ATOM 826 NH2 ARG A 55 12.647 -12.000 -20.938 1.00 2.05 N ATOM 0 H ARG A 55 5.576 -14.891 -18.655 1.00 44.55 H new ATOM 0 HA ARG A 55 7.767 -13.160 -17.677 1.00 32.43 H new ATOM 0 HB2 ARG A 55 7.104 -14.052 -20.495 1.00 61.22 H new ATOM 0 HB3 ARG A 55 7.925 -12.532 -20.202 1.00 61.22 H new ATOM 0 HG2 ARG A 55 8.919 -15.265 -19.314 1.00 61.44 H new ATOM 0 HG3 ARG A 55 9.502 -14.376 -20.706 1.00 61.44 H new ATOM 0 HD2 ARG A 55 9.622 -12.590 -18.476 1.00 72.31 H new ATOM 0 HD3 ARG A 55 10.282 -14.121 -17.934 1.00 72.31 H new ATOM 0 HE ARG A 55 12.114 -13.854 -19.366 1.00 3.53 H new ATOM 0 HH11 ARG A 55 9.574 -11.516 -20.108 1.00 4.13 H new ATOM 0 HH12 ARG A 55 10.598 -10.575 -21.197 1.00 4.13 H new ATOM 0 HH21 ARG A 55 13.423 -12.639 -20.767 1.00 2.05 H new ATOM 0 HH22 ARG A 55 12.769 -11.208 -21.569 1.00 2.05 H new ATOM 840 N ASP A 56 6.490 -11.037 -18.388 1.00 44.04 N ATOM 841 CA ASP A 56 5.617 -9.870 -18.433 1.00 3.22 C ATOM 842 C ASP A 56 5.106 -9.627 -19.849 1.00 71.24 C ATOM 843 O ASP A 56 5.890 -9.494 -20.789 1.00 53.33 O ATOM 844 CB ASP A 56 6.359 -8.632 -17.926 1.00 40.12 C ATOM 845 CG ASP A 56 7.484 -8.212 -18.852 1.00 13.42 C ATOM 846 OD1 ASP A 56 8.575 -8.812 -18.770 1.00 21.45 O ATOM 847 OD2 ASP A 56 7.273 -7.281 -19.658 1.00 73.21 O ATOM 0 H ASP A 56 7.478 -10.820 -18.254 1.00 44.04 H new ATOM 0 HA ASP A 56 4.761 -10.062 -17.786 1.00 3.22 H new ATOM 0 HB2 ASP A 56 5.654 -7.808 -17.819 1.00 40.12 H new ATOM 0 HB3 ASP A 56 6.765 -8.836 -16.935 1.00 40.12 H new ATOM 852 N VAL A 57 3.786 -9.572 -19.995 1.00 72.54 N ATOM 853 CA VAL A 57 3.169 -9.346 -21.297 1.00 62.11 C ATOM 854 C VAL A 57 2.125 -8.238 -21.225 1.00 41.44 C ATOM 855 O VAL A 57 1.462 -7.930 -22.216 1.00 22.12 O ATOM 856 CB VAL A 57 2.505 -10.628 -21.834 1.00 41.10 C ATOM 857 CG1 VAL A 57 3.555 -11.684 -22.143 1.00 71.31 C ATOM 858 CG2 VAL A 57 1.483 -11.155 -20.838 1.00 62.32 C ATOM 0 H VAL A 57 3.123 -9.681 -19.228 1.00 72.54 H new ATOM 0 HA VAL A 57 3.966 -9.047 -21.977 1.00 62.11 H new ATOM 0 HB VAL A 57 1.984 -10.387 -22.761 1.00 41.10 H new ATOM 0 HG11 VAL A 57 3.067 -12.582 -22.521 1.00 71.31 H new ATOM 0 HG12 VAL A 57 4.245 -11.302 -22.895 1.00 71.31 H new ATOM 0 HG13 VAL A 57 4.106 -11.926 -21.234 1.00 71.31 H new ATOM 0 HG21 VAL A 57 1.023 -12.061 -21.233 1.00 62.32 H new ATOM 0 HG22 VAL A 57 1.978 -11.382 -19.894 1.00 62.32 H new ATOM 0 HG23 VAL A 57 0.714 -10.401 -20.672 1.00 62.32 H new