USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=7 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+ -175:sc= 0 (180deg=-0.007) USER MOD Single : A 14 LYS NZ :NH3+ -168:sc=-0.00666 (180deg=-0.154) USER MOD Single : A 15 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0159) 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= -0.0809 X(o=-0.081,f=-0.081) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= -7.03! C(o=-7!,f=-16!) USER MOD Single : A 30 TYR OH : rot -139:sc= 1.44 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 3.638 -1.824 -3.540 1.00 15.21 N ATOM 13 CA ALA A 2 3.926 -3.243 -3.376 1.00 73.21 C ATOM 14 C ALA A 2 5.420 -3.518 -3.505 1.00 21.42 C ATOM 15 O ALA A 2 6.115 -2.877 -4.293 1.00 53.32 O ATOM 16 CB ALA A 2 3.147 -4.061 -4.396 1.00 12.12 C ATOM 0 HA ALA A 2 3.614 -3.539 -2.374 1.00 73.21 H new ATOM 0 HB1 ALA A 2 3.372 -5.119 -4.262 1.00 12.12 H new ATOM 0 HB2 ALA A 2 2.079 -3.896 -4.255 1.00 12.12 H new ATOM 0 HB3 ALA A 2 3.432 -3.754 -5.402 1.00 12.12 H new ATOM 22 N LYS A 3 5.910 -4.476 -2.725 1.00 11.14 N ATOM 23 CA LYS A 3 7.322 -4.837 -2.751 1.00 22.31 C ATOM 24 C LYS A 3 7.697 -5.470 -4.087 1.00 42.44 C ATOM 25 O LYS A 3 6.828 -5.801 -4.894 1.00 11.41 O ATOM 26 CB LYS A 3 7.644 -5.804 -1.609 1.00 72.11 C ATOM 27 CG LYS A 3 7.987 -5.110 -0.303 1.00 10.35 C ATOM 28 CD LYS A 3 9.394 -4.537 -0.328 1.00 63.22 C ATOM 29 CE LYS A 3 9.614 -3.546 0.805 1.00 74.24 C ATOM 30 NZ LYS A 3 8.987 -2.226 0.516 1.00 64.31 N ATOM 0 H LYS A 3 5.349 -5.017 -2.067 1.00 11.14 H new ATOM 0 HA LYS A 3 7.906 -3.926 -2.623 1.00 22.31 H new ATOM 0 HB2 LYS A 3 6.789 -6.461 -1.448 1.00 72.11 H new ATOM 0 HB3 LYS A 3 8.481 -6.437 -1.905 1.00 72.11 H new ATOM 0 HG2 LYS A 3 7.271 -4.310 -0.116 1.00 10.35 H new ATOM 0 HG3 LYS A 3 7.896 -5.818 0.521 1.00 10.35 H new ATOM 0 HD2 LYS A 3 10.119 -5.347 -0.250 1.00 63.22 H new ATOM 0 HD3 LYS A 3 9.570 -4.043 -1.284 1.00 63.22 H new ATOM 0 HE2 LYS A 3 9.199 -3.951 1.728 1.00 74.24 H new ATOM 0 HE3 LYS A 3 10.683 -3.412 0.968 1.00 74.24 H new ATOM 0 HZ1 LYS A 3 9.230 -1.553 1.271 1.00 64.31 H new ATOM 0 HZ2 LYS A 3 9.339 -1.867 -0.394 1.00 64.31 H new ATOM 0 HZ3 LYS A 3 7.954 -2.335 0.469 1.00 64.31 H new ATOM 44 N ASP A 4 8.995 -5.636 -4.314 1.00 45.34 N ATOM 45 CA ASP A 4 9.485 -6.231 -5.552 1.00 62.23 C ATOM 46 C ASP A 4 9.214 -7.732 -5.578 1.00 31.23 C ATOM 47 O ASP A 4 9.502 -8.442 -4.615 1.00 15.33 O ATOM 48 CB ASP A 4 10.983 -5.968 -5.712 1.00 25.42 C ATOM 49 CG ASP A 4 11.820 -6.784 -4.746 1.00 64.44 C ATOM 50 OD1 ASP A 4 11.636 -6.626 -3.522 1.00 33.33 O ATOM 51 OD2 ASP A 4 12.661 -7.580 -5.216 1.00 31.45 O ATOM 0 H ASP A 4 9.727 -5.367 -3.657 1.00 45.34 H new ATOM 0 HA ASP A 4 8.952 -5.769 -6.383 1.00 62.23 H new ATOM 0 HB2 ASP A 4 11.283 -6.200 -6.734 1.00 25.42 H new ATOM 0 HB3 ASP A 4 11.182 -4.908 -5.555 1.00 25.42 H new ATOM 56 N GLY A 5 8.657 -8.209 -6.687 1.00 32.22 N ATOM 57 CA GLY A 5 8.355 -9.623 -6.816 1.00 53.34 C ATOM 58 C GLY A 5 6.981 -9.973 -6.281 1.00 33.41 C ATOM 59 O GLY A 5 6.699 -11.136 -5.989 1.00 53.23 O ATOM 0 H GLY A 5 8.410 -7.642 -7.498 1.00 32.22 H new ATOM 0 HA2 GLY A 5 8.417 -9.910 -7.866 1.00 53.34 H new ATOM 0 HA3 GLY A 5 9.108 -10.202 -6.282 1.00 53.34 H new ATOM 63 N ASP A 6 6.124 -8.967 -6.149 1.00 41.55 N ATOM 64 CA ASP A 6 4.772 -9.174 -5.645 1.00 31.05 C ATOM 65 C ASP A 6 3.870 -9.753 -6.730 1.00 35.23 C ATOM 66 O ASP A 6 3.972 -9.384 -7.899 1.00 51.45 O ATOM 67 CB ASP A 6 4.189 -7.857 -5.129 1.00 25.23 C ATOM 68 CG ASP A 6 3.236 -8.061 -3.968 1.00 24.15 C ATOM 69 OD1 ASP A 6 2.566 -9.113 -3.929 1.00 34.51 O ATOM 70 OD2 ASP A 6 3.161 -7.168 -3.098 1.00 14.13 O ATOM 0 H ASP A 6 6.342 -7.999 -6.384 1.00 41.55 H new ATOM 0 HA ASP A 6 4.823 -9.887 -4.822 1.00 31.05 H new ATOM 0 HB2 ASP A 6 5.002 -7.201 -4.817 1.00 25.23 H new ATOM 0 HB3 ASP A 6 3.665 -7.352 -5.941 1.00 25.23 H new ATOM 75 N VAL A 7 2.986 -10.664 -6.334 1.00 22.32 N ATOM 76 CA VAL A 7 2.066 -11.295 -7.272 1.00 73.02 C ATOM 77 C VAL A 7 0.671 -11.425 -6.671 1.00 11.34 C ATOM 78 O VAL A 7 0.490 -11.281 -5.462 1.00 42.20 O ATOM 79 CB VAL A 7 2.563 -12.691 -7.694 1.00 13.51 C ATOM 80 CG1 VAL A 7 3.965 -12.604 -8.278 1.00 75.30 C ATOM 81 CG2 VAL A 7 2.527 -13.648 -6.512 1.00 54.03 C ATOM 0 H VAL A 7 2.888 -10.981 -5.370 1.00 22.32 H new ATOM 0 HA VAL A 7 2.021 -10.652 -8.151 1.00 73.02 H new ATOM 0 HB VAL A 7 1.897 -13.078 -8.466 1.00 13.51 H new ATOM 0 HG11 VAL A 7 4.300 -13.599 -8.570 1.00 75.30 H new ATOM 0 HG12 VAL A 7 3.955 -11.953 -9.152 1.00 75.30 H new ATOM 0 HG13 VAL A 7 4.646 -12.197 -7.530 1.00 75.30 H new ATOM 0 HG21 VAL A 7 2.881 -14.629 -6.828 1.00 54.03 H new ATOM 0 HG22 VAL A 7 3.169 -13.269 -5.717 1.00 54.03 H new ATOM 0 HG23 VAL A 7 1.505 -13.733 -6.143 1.00 54.03 H new ATOM 91 N GLU A 8 -0.312 -11.698 -7.523 1.00 12.12 N ATOM 92 CA GLU A 8 -1.692 -11.847 -7.074 1.00 43.33 C ATOM 93 C GLU A 8 -2.208 -13.254 -7.360 1.00 23.24 C ATOM 94 O GLU A 8 -1.882 -13.850 -8.385 1.00 74.34 O ATOM 95 CB GLU A 8 -2.589 -10.814 -7.760 1.00 45.01 C ATOM 96 CG GLU A 8 -3.968 -10.696 -7.135 1.00 54.52 C ATOM 97 CD GLU A 8 -4.789 -9.574 -7.741 1.00 50.34 C ATOM 98 OE1 GLU A 8 -4.261 -8.448 -7.859 1.00 32.22 O ATOM 99 OE2 GLU A 8 -5.960 -9.822 -8.099 1.00 23.13 O ATOM 0 H GLU A 8 -0.179 -11.820 -8.527 1.00 12.12 H new ATOM 0 HA GLU A 8 -1.717 -11.681 -5.997 1.00 43.33 H new ATOM 0 HB2 GLU A 8 -2.100 -9.841 -7.726 1.00 45.01 H new ATOM 0 HB3 GLU A 8 -2.697 -11.080 -8.811 1.00 45.01 H new ATOM 0 HG2 GLU A 8 -4.501 -11.639 -7.259 1.00 54.52 H new ATOM 0 HG3 GLU A 8 -3.864 -10.527 -6.063 1.00 54.52 H new ATOM 106 N GLY A 9 -3.015 -13.780 -6.443 1.00 2.42 N ATOM 107 CA GLY A 9 -3.563 -15.113 -6.613 1.00 44.41 C ATOM 108 C GLY A 9 -3.362 -15.983 -5.388 1.00 42.22 C ATOM 109 O GLY A 9 -3.033 -15.500 -4.304 1.00 54.14 O ATOM 0 H GLY A 9 -3.299 -13.306 -5.585 1.00 2.42 H new ATOM 0 HA2 GLY A 9 -4.628 -15.039 -6.832 1.00 44.41 H new ATOM 0 HA3 GLY A 9 -3.093 -15.589 -7.474 1.00 44.41 H new ATOM 113 N PRO A 10 -3.563 -17.299 -5.553 1.00 0.41 N ATOM 114 CA PRO A 10 -3.409 -18.266 -4.462 1.00 42.31 C ATOM 115 C PRO A 10 -1.953 -18.441 -4.044 1.00 62.14 C ATOM 116 O PRO A 10 -1.046 -18.364 -4.873 1.00 31.12 O ATOM 117 CB PRO A 10 -3.954 -19.565 -5.060 1.00 62.02 C ATOM 118 CG PRO A 10 -3.775 -19.409 -6.531 1.00 74.00 C ATOM 119 CD PRO A 10 -3.956 -17.944 -6.817 1.00 1.20 C ATOM 0 HA PRO A 10 -3.927 -17.947 -3.558 1.00 42.31 H new ATOM 0 HB2 PRO A 10 -3.411 -20.432 -4.685 1.00 62.02 H new ATOM 0 HB3 PRO A 10 -5.003 -19.710 -4.802 1.00 62.02 H new ATOM 0 HG2 PRO A 10 -2.787 -19.748 -6.842 1.00 74.00 H new ATOM 0 HG3 PRO A 10 -4.504 -20.006 -7.078 1.00 74.00 H new ATOM 0 HD2 PRO A 10 -3.330 -17.616 -7.647 1.00 1.20 H new ATOM 0 HD3 PRO A 10 -4.987 -17.711 -7.084 1.00 1.20 H new ATOM 127 N ALA A 11 -1.736 -18.678 -2.755 1.00 14.44 N ATOM 128 CA ALA A 11 -0.390 -18.866 -2.228 1.00 35.51 C ATOM 129 C ALA A 11 0.237 -20.146 -2.771 1.00 42.42 C ATOM 130 O ALA A 11 -0.314 -21.234 -2.615 1.00 73.21 O ATOM 131 CB ALA A 11 -0.418 -18.895 -0.707 1.00 10.51 C ATOM 0 H ALA A 11 -2.476 -18.744 -2.056 1.00 14.44 H new ATOM 0 HA ALA A 11 0.222 -18.025 -2.553 1.00 35.51 H new ATOM 0 HB1 ALA A 11 0.594 -19.036 -0.327 1.00 10.51 H new ATOM 0 HB2 ALA A 11 -0.818 -17.953 -0.332 1.00 10.51 H new ATOM 0 HB3 ALA A 11 -1.050 -19.717 -0.370 1.00 10.51 H new ATOM 137 N GLY A 12 1.394 -20.006 -3.411 1.00 64.32 N ATOM 138 CA GLY A 12 2.077 -21.159 -3.969 1.00 23.13 C ATOM 139 C GLY A 12 1.938 -21.243 -5.476 1.00 15.13 C ATOM 140 O GLY A 12 2.202 -22.286 -6.074 1.00 61.03 O ATOM 0 H GLY A 12 1.870 -19.115 -3.553 1.00 64.32 H new ATOM 0 HA2 GLY A 12 3.134 -21.113 -3.707 1.00 23.13 H new ATOM 0 HA3 GLY A 12 1.676 -22.067 -3.519 1.00 23.13 H new ATOM 144 N CYS A 13 1.519 -20.142 -6.092 1.00 30.44 N ATOM 145 CA CYS A 13 1.342 -20.095 -7.538 1.00 31.21 C ATOM 146 C CYS A 13 2.689 -20.002 -8.248 1.00 43.52 C ATOM 147 O CYS A 13 3.742 -20.156 -7.629 1.00 64.13 O ATOM 148 CB CYS A 13 0.464 -18.904 -7.927 1.00 1.02 C ATOM 149 SG CYS A 13 1.271 -17.285 -7.712 1.00 53.33 S ATOM 0 H CYS A 13 1.296 -19.270 -5.611 1.00 30.44 H new ATOM 0 HA CYS A 13 0.850 -21.017 -7.849 1.00 31.21 H new ATOM 0 HB2 CYS A 13 0.163 -19.013 -8.969 1.00 1.02 H new ATOM 0 HB3 CYS A 13 -0.447 -18.927 -7.328 1.00 1.02 H new ATOM 154 N LYS A 14 2.648 -19.747 -9.552 1.00 2.04 N ATOM 155 CA LYS A 14 3.864 -19.631 -10.348 1.00 3.54 C ATOM 156 C LYS A 14 4.275 -18.170 -10.503 1.00 51.23 C ATOM 157 O LYS A 14 3.564 -17.376 -11.120 1.00 35.30 O ATOM 158 CB LYS A 14 3.659 -20.263 -11.726 1.00 32.32 C ATOM 159 CG LYS A 14 3.364 -21.752 -11.674 1.00 21.44 C ATOM 160 CD LYS A 14 4.468 -22.515 -10.960 1.00 13.44 C ATOM 161 CE LYS A 14 4.336 -24.015 -11.171 1.00 52.03 C ATOM 162 NZ LYS A 14 2.975 -24.507 -10.820 1.00 70.20 N ATOM 0 H LYS A 14 1.785 -19.617 -10.080 1.00 2.04 H new ATOM 0 HA LYS A 14 4.661 -20.162 -9.827 1.00 3.54 H new ATOM 0 HB2 LYS A 14 2.837 -19.756 -12.231 1.00 32.32 H new ATOM 0 HB3 LYS A 14 4.552 -20.099 -12.328 1.00 32.32 H new ATOM 0 HG2 LYS A 14 2.416 -21.918 -11.162 1.00 21.44 H new ATOM 0 HG3 LYS A 14 3.251 -22.137 -12.687 1.00 21.44 H new ATOM 0 HD2 LYS A 14 5.439 -22.179 -11.325 1.00 13.44 H new ATOM 0 HD3 LYS A 14 4.434 -22.292 -9.894 1.00 13.44 H new ATOM 0 HE2 LYS A 14 4.552 -24.256 -12.212 1.00 52.03 H new ATOM 0 HE3 LYS A 14 5.078 -24.534 -10.564 1.00 52.03 H new ATOM 0 HZ1 LYS A 14 2.981 -25.546 -10.780 1.00 70.20 H new ATOM 0 HZ2 LYS A 14 2.697 -24.127 -9.893 1.00 70.20 H new ATOM 0 HZ3 LYS A 14 2.295 -24.192 -11.541 1.00 70.20 H new ATOM 176 N LYS A 15 5.427 -17.821 -9.942 1.00 4.23 N ATOM 177 CA LYS A 15 5.935 -16.456 -10.020 1.00 20.20 C ATOM 178 C LYS A 15 6.690 -16.231 -11.326 1.00 52.42 C ATOM 179 O LYS A 15 6.872 -17.157 -12.117 1.00 1.41 O ATOM 180 CB LYS A 15 6.853 -16.163 -8.831 1.00 53.51 C ATOM 181 CG LYS A 15 6.127 -15.576 -7.633 1.00 33.44 C ATOM 182 CD LYS A 15 5.492 -16.662 -6.779 1.00 43.13 C ATOM 183 CE LYS A 15 5.143 -16.147 -5.392 1.00 14.15 C ATOM 184 NZ LYS A 15 6.345 -16.043 -4.519 1.00 41.34 N ATOM 0 H LYS A 15 6.028 -18.465 -9.428 1.00 4.23 H new ATOM 0 HA LYS A 15 5.084 -15.776 -9.990 1.00 20.20 H new ATOM 0 HB2 LYS A 15 7.348 -17.086 -8.529 1.00 53.51 H new ATOM 0 HB3 LYS A 15 7.634 -15.471 -9.147 1.00 53.51 H new ATOM 0 HG2 LYS A 15 6.827 -14.999 -7.029 1.00 33.44 H new ATOM 0 HG3 LYS A 15 5.357 -14.885 -7.976 1.00 33.44 H new ATOM 0 HD2 LYS A 15 4.591 -17.031 -7.269 1.00 43.13 H new ATOM 0 HD3 LYS A 15 6.177 -17.506 -6.693 1.00 43.13 H new ATOM 0 HE2 LYS A 15 4.670 -15.169 -5.477 1.00 14.15 H new ATOM 0 HE3 LYS A 15 4.415 -16.814 -4.930 1.00 14.15 H new ATOM 0 HZ1 LYS A 15 6.054 -15.770 -3.559 1.00 41.34 H new ATOM 0 HZ2 LYS A 15 6.830 -16.962 -4.485 1.00 41.34 H new ATOM 0 HZ3 LYS A 15 6.991 -15.324 -4.902 1.00 41.34 H new ATOM 198 N TYR A 16 7.127 -14.996 -11.545 1.00 45.24 N ATOM 199 CA TYR A 16 7.862 -14.649 -12.756 1.00 51.22 C ATOM 200 C TYR A 16 9.145 -15.467 -12.868 1.00 52.15 C ATOM 201 O TYR A 16 9.766 -15.809 -11.862 1.00 60.42 O ATOM 202 CB TYR A 16 8.193 -13.156 -12.767 1.00 5.44 C ATOM 203 CG TYR A 16 9.107 -12.746 -13.900 1.00 31.12 C ATOM 204 CD1 TYR A 16 8.615 -12.579 -15.189 1.00 0.25 C ATOM 205 CD2 TYR A 16 10.462 -12.527 -13.682 1.00 75.32 C ATOM 206 CE1 TYR A 16 9.446 -12.205 -16.227 1.00 72.33 C ATOM 207 CE2 TYR A 16 11.299 -12.152 -14.714 1.00 63.25 C ATOM 208 CZ TYR A 16 10.787 -11.993 -15.985 1.00 51.21 C ATOM 209 OH TYR A 16 11.619 -11.621 -17.016 1.00 55.44 O ATOM 0 H TYR A 16 6.985 -14.219 -10.900 1.00 45.24 H new ATOM 0 HA TYR A 16 7.229 -14.880 -13.613 1.00 51.22 H new ATOM 0 HB2 TYR A 16 7.266 -12.587 -12.836 1.00 5.44 H new ATOM 0 HB3 TYR A 16 8.661 -12.889 -11.819 1.00 5.44 H new ATOM 0 HD1 TYR A 16 7.565 -12.744 -15.382 1.00 0.25 H new ATOM 0 HD2 TYR A 16 10.867 -12.652 -12.689 1.00 75.32 H new ATOM 0 HE1 TYR A 16 9.048 -12.079 -17.223 1.00 72.33 H new ATOM 0 HE2 TYR A 16 12.349 -11.984 -14.527 1.00 63.25 H new ATOM 0 HH TYR A 16 12.532 -11.511 -16.676 1.00 55.44 H new ATOM 219 N ASP A 17 9.536 -15.776 -14.100 1.00 15.11 N ATOM 220 CA ASP A 17 10.745 -16.552 -14.346 1.00 63.11 C ATOM 221 C ASP A 17 10.623 -17.952 -13.753 1.00 75.43 C ATOM 222 O ASP A 17 11.578 -18.485 -13.188 1.00 51.31 O ATOM 223 CB ASP A 17 11.963 -15.840 -13.755 1.00 40.33 C ATOM 224 CG ASP A 17 13.167 -15.892 -14.675 1.00 50.12 C ATOM 225 OD1 ASP A 17 13.270 -15.023 -15.566 1.00 62.54 O ATOM 226 OD2 ASP A 17 14.006 -16.802 -14.504 1.00 54.45 O ATOM 0 H ASP A 17 9.033 -15.501 -14.943 1.00 15.11 H new ATOM 0 HA ASP A 17 10.874 -16.643 -15.424 1.00 63.11 H new ATOM 0 HB2 ASP A 17 11.709 -14.800 -13.552 1.00 40.33 H new ATOM 0 HB3 ASP A 17 12.219 -16.298 -12.800 1.00 40.33 H new ATOM 231 N VAL A 18 9.439 -18.544 -13.885 1.00 44.25 N ATOM 232 CA VAL A 18 9.191 -19.882 -13.363 1.00 61.21 C ATOM 233 C VAL A 18 8.230 -20.653 -14.261 1.00 11.00 C ATOM 234 O VAL A 18 7.258 -20.095 -14.770 1.00 3.14 O ATOM 235 CB VAL A 18 8.613 -19.830 -11.936 1.00 43.34 C ATOM 236 CG1 VAL A 18 8.366 -21.234 -11.408 1.00 60.51 C ATOM 237 CG2 VAL A 18 9.545 -19.060 -11.013 1.00 22.14 C ATOM 0 H VAL A 18 8.637 -18.117 -14.349 1.00 44.25 H new ATOM 0 HA VAL A 18 10.152 -20.395 -13.339 1.00 61.21 H new ATOM 0 HB VAL A 18 7.657 -19.308 -11.968 1.00 43.34 H new ATOM 0 HG11 VAL A 18 7.958 -21.177 -10.399 1.00 60.51 H new ATOM 0 HG12 VAL A 18 7.657 -21.748 -12.058 1.00 60.51 H new ATOM 0 HG13 VAL A 18 9.306 -21.786 -11.388 1.00 60.51 H new ATOM 0 HG21 VAL A 18 9.122 -19.033 -10.009 1.00 22.14 H new ATOM 0 HG22 VAL A 18 10.517 -19.553 -10.984 1.00 22.14 H new ATOM 0 HG23 VAL A 18 9.665 -18.042 -11.384 1.00 22.14 H new ATOM 247 N GLU A 19 8.508 -21.939 -14.451 1.00 21.05 N ATOM 248 CA GLU A 19 7.667 -22.786 -15.288 1.00 23.40 C ATOM 249 C GLU A 19 6.264 -22.909 -14.702 1.00 33.11 C ATOM 250 O GLU A 19 6.052 -22.672 -13.512 1.00 43.43 O ATOM 251 CB GLU A 19 8.293 -24.175 -15.437 1.00 54.15 C ATOM 252 CG GLU A 19 8.043 -24.812 -16.794 1.00 51.01 C ATOM 253 CD GLU A 19 7.844 -26.313 -16.706 1.00 43.32 C ATOM 254 OE1 GLU A 19 8.856 -27.042 -16.650 1.00 25.22 O ATOM 255 OE2 GLU A 19 6.678 -26.758 -16.694 1.00 13.40 O ATOM 0 H GLU A 19 9.309 -22.417 -14.037 1.00 21.05 H new ATOM 0 HA GLU A 19 7.592 -22.321 -16.271 1.00 23.40 H new ATOM 0 HB2 GLU A 19 9.368 -24.100 -15.273 1.00 54.15 H new ATOM 0 HB3 GLU A 19 7.897 -24.828 -14.660 1.00 54.15 H new ATOM 0 HG2 GLU A 19 7.162 -24.358 -17.247 1.00 51.01 H new ATOM 0 HG3 GLU A 19 8.885 -24.599 -17.452 1.00 51.01 H new ATOM 262 N CYS A 20 5.307 -23.281 -15.546 1.00 20.22 N ATOM 263 CA CYS A 20 3.923 -23.435 -15.114 1.00 21.10 C ATOM 264 C CYS A 20 3.226 -24.539 -15.904 1.00 43.03 C ATOM 265 O CYS A 20 3.768 -25.053 -16.883 1.00 42.31 O ATOM 266 CB CYS A 20 3.165 -22.117 -15.281 1.00 41.33 C ATOM 267 SG CYS A 20 2.949 -21.598 -17.014 1.00 75.32 S ATOM 0 H CYS A 20 5.465 -23.481 -16.534 1.00 20.22 H new ATOM 0 HA CYS A 20 3.927 -23.713 -14.060 1.00 21.10 H new ATOM 0 HB2 CYS A 20 2.184 -22.213 -14.817 1.00 41.33 H new ATOM 0 HB3 CYS A 20 3.697 -21.333 -14.742 1.00 41.33 H new ATOM 272 N ASP A 21 2.022 -24.898 -15.472 1.00 65.25 N ATOM 273 CA ASP A 21 1.250 -25.940 -16.140 1.00 2.23 C ATOM 274 C ASP A 21 0.214 -25.331 -17.079 1.00 11.41 C ATOM 275 O ASP A 21 -0.365 -24.284 -16.786 1.00 62.40 O ATOM 276 CB ASP A 21 0.559 -26.832 -15.108 1.00 22.33 C ATOM 277 CG ASP A 21 0.560 -28.293 -15.512 1.00 64.44 C ATOM 278 OD1 ASP A 21 1.606 -28.773 -15.999 1.00 15.11 O ATOM 279 OD2 ASP A 21 -0.484 -28.957 -15.343 1.00 72.15 O ATOM 0 H ASP A 21 1.560 -24.483 -14.663 1.00 65.25 H new ATOM 0 HA ASP A 21 1.937 -26.546 -16.731 1.00 2.23 H new ATOM 0 HB2 ASP A 21 1.059 -26.724 -14.146 1.00 22.33 H new ATOM 0 HB3 ASP A 21 -0.469 -26.496 -14.972 1.00 22.33 H new ATOM 284 N SER A 22 -0.014 -25.992 -18.209 1.00 54.11 N ATOM 285 CA SER A 22 -0.977 -25.513 -19.194 1.00 34.12 C ATOM 286 C SER A 22 -0.644 -24.090 -19.632 1.00 73.21 C ATOM 287 O SER A 22 -1.519 -23.341 -20.065 1.00 61.22 O ATOM 288 CB SER A 22 -2.394 -25.563 -18.619 1.00 33.30 C ATOM 289 OG SER A 22 -2.697 -26.855 -18.119 1.00 45.55 O ATOM 0 H SER A 22 0.455 -26.861 -18.465 1.00 54.11 H new ATOM 0 HA SER A 22 -0.923 -26.165 -20.066 1.00 34.12 H new ATOM 0 HB2 SER A 22 -2.492 -24.828 -17.820 1.00 33.30 H new ATOM 0 HB3 SER A 22 -3.113 -25.291 -19.392 1.00 33.30 H new ATOM 0 HG SER A 22 -3.607 -26.860 -17.756 1.00 45.55 H new ATOM 295 N GLY A 23 0.629 -23.724 -19.516 1.00 33.33 N ATOM 296 CA GLY A 23 1.056 -22.393 -19.903 1.00 43.22 C ATOM 297 C GLY A 23 0.289 -21.304 -19.180 1.00 11.02 C ATOM 298 O GLY A 23 0.207 -20.173 -19.657 1.00 14.21 O ATOM 0 H GLY A 23 1.372 -24.326 -19.161 1.00 33.33 H new ATOM 0 HA2 GLY A 23 2.120 -22.282 -19.696 1.00 43.22 H new ATOM 0 HA3 GLY A 23 0.926 -22.272 -20.978 1.00 43.22 H new ATOM 302 N GLU A 24 -0.275 -21.647 -18.026 1.00 14.51 N ATOM 303 CA GLU A 24 -1.042 -20.689 -17.237 1.00 72.14 C ATOM 304 C GLU A 24 -0.181 -20.078 -16.136 1.00 42.41 C ATOM 305 O GLU A 24 0.453 -20.792 -15.359 1.00 64.13 O ATOM 306 CB GLU A 24 -2.269 -21.367 -16.623 1.00 41.23 C ATOM 307 CG GLU A 24 -3.361 -20.393 -16.213 1.00 42.03 C ATOM 308 CD GLU A 24 -4.203 -20.911 -15.064 1.00 73.30 C ATOM 309 OE1 GLU A 24 -3.656 -21.072 -13.953 1.00 65.32 O ATOM 310 OE2 GLU A 24 -5.409 -21.156 -15.275 1.00 14.00 O ATOM 0 H GLU A 24 -0.216 -22.579 -17.617 1.00 14.51 H new ATOM 0 HA GLU A 24 -1.371 -19.891 -17.902 1.00 72.14 H new ATOM 0 HB2 GLU A 24 -2.678 -22.078 -17.341 1.00 41.23 H new ATOM 0 HB3 GLU A 24 -1.958 -21.940 -15.749 1.00 41.23 H new ATOM 0 HG2 GLU A 24 -2.908 -19.444 -15.927 1.00 42.03 H new ATOM 0 HG3 GLU A 24 -4.005 -20.193 -17.069 1.00 42.03 H new ATOM 317 N CYS A 25 -0.163 -18.750 -16.076 1.00 23.33 N ATOM 318 CA CYS A 25 0.621 -18.041 -15.072 1.00 12.42 C ATOM 319 C CYS A 25 -0.283 -17.457 -13.990 1.00 2.54 C ATOM 320 O CYS A 25 -1.506 -17.442 -14.128 1.00 53.41 O ATOM 321 CB CYS A 25 1.437 -16.925 -15.727 1.00 2.22 C ATOM 322 SG CYS A 25 2.700 -17.517 -16.898 1.00 63.23 S ATOM 0 H CYS A 25 -0.682 -18.144 -16.711 1.00 23.33 H new ATOM 0 HA CYS A 25 1.301 -18.754 -14.607 1.00 12.42 H new ATOM 0 HB2 CYS A 25 0.758 -16.252 -16.251 1.00 2.22 H new ATOM 0 HB3 CYS A 25 1.925 -16.341 -14.947 1.00 2.22 H new ATOM 327 N CYS A 26 0.329 -16.976 -12.912 1.00 54.01 N ATOM 328 CA CYS A 26 -0.419 -16.391 -11.805 1.00 44.35 C ATOM 329 C CYS A 26 -1.358 -15.295 -12.302 1.00 64.23 C ATOM 330 O CYS A 26 -1.303 -14.899 -13.466 1.00 1.51 O ATOM 331 CB CYS A 26 0.541 -15.819 -10.760 1.00 63.51 C ATOM 332 SG CYS A 26 0.080 -16.202 -9.040 1.00 3.24 S ATOM 0 H CYS A 26 1.341 -16.980 -12.782 1.00 54.01 H new ATOM 0 HA CYS A 26 -1.018 -17.178 -11.347 1.00 44.35 H new ATOM 0 HB2 CYS A 26 1.542 -16.206 -10.951 1.00 63.51 H new ATOM 0 HB3 CYS A 26 0.589 -14.737 -10.880 1.00 63.51 H new ATOM 337 N GLN A 27 -2.217 -14.812 -11.411 1.00 53.44 N ATOM 338 CA GLN A 27 -3.168 -13.763 -11.760 1.00 13.43 C ATOM 339 C GLN A 27 -2.449 -12.538 -12.315 1.00 2.11 C ATOM 340 O GLN A 27 -2.617 -12.181 -13.481 1.00 61.33 O ATOM 341 CB GLN A 27 -3.998 -13.370 -10.536 1.00 21.21 C ATOM 342 CG GLN A 27 -4.600 -14.558 -9.803 1.00 11.02 C ATOM 343 CD GLN A 27 -5.236 -15.563 -10.743 1.00 53.31 C ATOM 344 OE1 GLN A 27 -6.130 -15.224 -11.520 1.00 23.12 O ATOM 345 NE2 GLN A 27 -4.778 -16.807 -10.678 1.00 71.31 N ATOM 0 H GLN A 27 -2.274 -15.129 -10.443 1.00 53.44 H new ATOM 0 HA GLN A 27 -3.832 -14.152 -12.532 1.00 13.43 H new ATOM 0 HB2 GLN A 27 -3.369 -12.808 -9.846 1.00 21.21 H new ATOM 0 HB3 GLN A 27 -4.801 -12.703 -10.850 1.00 21.21 H new ATOM 0 HG2 GLN A 27 -3.823 -15.053 -9.221 1.00 11.02 H new ATOM 0 HG3 GLN A 27 -5.350 -14.202 -9.096 1.00 11.02 H new ATOM 0 HE21 GLN A 27 -4.036 -17.044 -10.019 1.00 71.31 H new ATOM 0 HE22 GLN A 27 -5.168 -17.526 -11.287 1.00 71.31 H new ATOM 354 N LYS A 28 -1.646 -11.897 -11.472 1.00 54.31 N ATOM 355 CA LYS A 28 -0.900 -10.712 -11.878 1.00 4.25 C ATOM 356 C LYS A 28 0.417 -10.611 -11.114 1.00 64.25 C ATOM 357 O LYS A 28 0.617 -11.296 -10.112 1.00 23.31 O ATOM 358 CB LYS A 28 -1.735 -9.452 -11.642 1.00 13.40 C ATOM 359 CG LYS A 28 -3.113 -9.507 -12.280 1.00 23.22 C ATOM 360 CD LYS A 28 -3.925 -8.263 -11.962 1.00 42.13 C ATOM 361 CE LYS A 28 -5.419 -8.542 -12.021 1.00 62.32 C ATOM 362 NZ LYS A 28 -6.201 -7.314 -12.334 1.00 62.33 N ATOM 0 H LYS A 28 -1.495 -12.179 -10.503 1.00 54.31 H new ATOM 0 HA LYS A 28 -0.678 -10.800 -12.942 1.00 4.25 H new ATOM 0 HB2 LYS A 28 -1.847 -9.296 -10.569 1.00 13.40 H new ATOM 0 HB3 LYS A 28 -1.196 -8.590 -12.035 1.00 13.40 H new ATOM 0 HG2 LYS A 28 -3.011 -9.609 -13.360 1.00 23.22 H new ATOM 0 HG3 LYS A 28 -3.644 -10.390 -11.925 1.00 23.22 H new ATOM 0 HD2 LYS A 28 -3.661 -7.899 -10.969 1.00 42.13 H new ATOM 0 HD3 LYS A 28 -3.673 -7.472 -12.669 1.00 42.13 H new ATOM 0 HE2 LYS A 28 -5.617 -9.301 -12.778 1.00 62.32 H new ATOM 0 HE3 LYS A 28 -5.750 -8.950 -11.066 1.00 62.32 H new ATOM 0 HZ1 LYS A 28 -7.214 -7.546 -12.365 1.00 62.33 H new ATOM 0 HZ2 LYS A 28 -6.032 -6.598 -11.599 1.00 62.33 H new ATOM 0 HZ3 LYS A 28 -5.903 -6.939 -13.257 1.00 62.33 H new ATOM 376 N GLN A 29 1.311 -9.753 -11.595 1.00 54.54 N ATOM 377 CA GLN A 29 2.608 -9.563 -10.957 1.00 13.30 C ATOM 378 C GLN A 29 3.063 -8.112 -11.070 1.00 40.53 C ATOM 379 O GLN A 29 2.888 -7.475 -12.110 1.00 2.14 O ATOM 380 CB GLN A 29 3.650 -10.487 -11.588 1.00 23.55 C ATOM 381 CG GLN A 29 5.028 -10.370 -10.957 1.00 24.23 C ATOM 382 CD GLN A 29 5.790 -11.681 -10.970 1.00 34.14 C ATOM 383 OE1 GLN A 29 5.325 -12.676 -11.526 1.00 63.53 O ATOM 384 NE2 GLN A 29 6.967 -11.689 -10.355 1.00 15.34 N ATOM 0 H GLN A 29 1.161 -9.179 -12.424 1.00 54.54 H new ATOM 0 HA GLN A 29 2.505 -9.811 -9.901 1.00 13.30 H new ATOM 0 HB2 GLN A 29 3.307 -11.518 -11.504 1.00 23.55 H new ATOM 0 HB3 GLN A 29 3.726 -10.262 -12.652 1.00 23.55 H new ATOM 0 HG2 GLN A 29 5.604 -9.614 -11.490 1.00 24.23 H new ATOM 0 HG3 GLN A 29 4.924 -10.025 -9.928 1.00 24.23 H new ATOM 0 HE21 GLN A 29 7.314 -10.841 -9.907 1.00 15.34 H new ATOM 0 HE22 GLN A 29 7.524 -12.543 -10.331 1.00 15.34 H new ATOM 393 N TYR A 30 3.647 -7.594 -9.995 1.00 61.51 N ATOM 394 CA TYR A 30 4.125 -6.217 -9.973 1.00 20.11 C ATOM 395 C TYR A 30 5.485 -6.102 -10.654 1.00 4.52 C ATOM 396 O TYR A 30 6.515 -6.452 -10.075 1.00 13.53 O ATOM 397 CB TYR A 30 4.218 -5.711 -8.533 1.00 5.24 C ATOM 398 CG TYR A 30 4.217 -4.203 -8.419 1.00 61.05 C ATOM 399 CD1 TYR A 30 3.268 -3.438 -9.087 1.00 4.34 C ATOM 400 CD2 TYR A 30 5.165 -3.544 -7.647 1.00 12.44 C ATOM 401 CE1 TYR A 30 3.264 -2.060 -8.987 1.00 15.20 C ATOM 402 CE2 TYR A 30 5.167 -2.166 -7.540 1.00 34.30 C ATOM 403 CZ TYR A 30 4.214 -1.429 -8.212 1.00 43.11 C ATOM 404 OH TYR A 30 4.214 -0.057 -8.110 1.00 14.44 O ATOM 0 H TYR A 30 3.801 -8.107 -9.127 1.00 61.51 H new ATOM 0 HA TYR A 30 3.412 -5.602 -10.522 1.00 20.11 H new ATOM 0 HB2 TYR A 30 3.380 -6.111 -7.962 1.00 5.24 H new ATOM 0 HB3 TYR A 30 5.129 -6.101 -8.078 1.00 5.24 H new ATOM 0 HD1 TYR A 30 2.522 -3.929 -9.694 1.00 4.34 H new ATOM 0 HD2 TYR A 30 5.914 -4.118 -7.121 1.00 12.44 H new ATOM 0 HE1 TYR A 30 2.520 -1.480 -9.513 1.00 15.20 H new ATOM 0 HE2 TYR A 30 5.910 -1.669 -6.934 1.00 34.30 H new ATOM 0 HH TYR A 30 5.136 0.273 -8.141 1.00 14.44 H new ATOM 414 N LEU A 31 5.482 -5.607 -11.887 1.00 22.51 N ATOM 415 CA LEU A 31 6.715 -5.444 -12.649 1.00 4.22 C ATOM 416 C LEU A 31 6.855 -4.013 -13.159 1.00 34.03 C ATOM 417 O LEU A 31 5.911 -3.446 -13.710 1.00 45.21 O ATOM 418 CB LEU A 31 6.745 -6.422 -13.825 1.00 1.43 C ATOM 419 CG LEU A 31 6.812 -7.906 -13.462 1.00 55.42 C ATOM 420 CD1 LEU A 31 6.105 -8.745 -14.516 1.00 1.43 C ATOM 421 CD2 LEU A 31 8.258 -8.352 -13.304 1.00 52.21 C ATOM 0 H LEU A 31 4.639 -5.312 -12.380 1.00 22.51 H new ATOM 0 HA LEU A 31 7.553 -5.658 -11.986 1.00 4.22 H new ATOM 0 HB2 LEU A 31 5.855 -6.257 -14.432 1.00 1.43 H new ATOM 0 HB3 LEU A 31 7.606 -6.182 -14.449 1.00 1.43 H new ATOM 0 HG LEU A 31 6.303 -8.051 -12.509 1.00 55.42 H new ATOM 0 HD11 LEU A 31 6.163 -9.798 -14.241 1.00 1.43 H new ATOM 0 HD12 LEU A 31 5.060 -8.443 -14.580 1.00 1.43 H new ATOM 0 HD13 LEU A 31 6.586 -8.595 -15.483 1.00 1.43 H new ATOM 0 HD21 LEU A 31 8.286 -9.411 -13.046 1.00 52.21 H new ATOM 0 HD22 LEU A 31 8.792 -8.193 -14.241 1.00 52.21 H new ATOM 0 HD23 LEU A 31 8.733 -7.773 -12.512 1.00 52.21 H new ATOM 433 N TRP A 32 8.037 -3.437 -12.973 1.00 14.23 N ATOM 434 CA TRP A 32 8.300 -2.072 -13.416 1.00 72.51 C ATOM 435 C TRP A 32 7.328 -1.092 -12.768 1.00 70.52 C ATOM 436 O TRP A 32 6.723 -0.263 -13.448 1.00 4.53 O ATOM 437 CB TRP A 32 8.197 -1.981 -14.939 1.00 55.44 C ATOM 438 CG TRP A 32 9.415 -2.489 -15.649 1.00 50.51 C ATOM 439 CD1 TRP A 32 9.939 -3.748 -15.579 1.00 1.32 C ATOM 440 CD2 TRP A 32 10.262 -1.748 -16.535 1.00 30.14 C ATOM 441 NE1 TRP A 32 11.061 -3.835 -16.367 1.00 40.43 N ATOM 442 CE2 TRP A 32 11.280 -2.622 -16.965 1.00 52.40 C ATOM 443 CE3 TRP A 32 10.259 -0.433 -17.007 1.00 74.14 C ATOM 444 CZ2 TRP A 32 12.283 -2.220 -17.844 1.00 34.25 C ATOM 445 CZ3 TRP A 32 11.255 -0.036 -17.879 1.00 72.10 C ATOM 446 CH2 TRP A 32 12.255 -0.927 -18.290 1.00 70.15 C ATOM 0 H TRP A 32 8.828 -3.893 -12.519 1.00 14.23 H new ATOM 0 HA TRP A 32 9.312 -1.805 -13.110 1.00 72.51 H new ATOM 0 HB2 TRP A 32 7.328 -2.549 -15.272 1.00 55.44 H new ATOM 0 HB3 TRP A 32 8.027 -0.943 -15.223 1.00 55.44 H new ATOM 0 HD1 TRP A 32 9.531 -4.557 -14.991 1.00 1.32 H new ATOM 0 HE1 TRP A 32 11.638 -4.668 -16.487 1.00 40.43 H new ATOM 0 HE3 TRP A 32 9.492 0.261 -16.696 1.00 74.14 H new ATOM 0 HZ2 TRP A 32 13.055 -2.905 -18.162 1.00 34.25 H new ATOM 0 HZ3 TRP A 32 11.263 0.978 -18.250 1.00 72.10 H new ATOM 0 HH2 TRP A 32 13.019 -0.586 -18.973 1.00 70.15 H new ATOM 457 N TYR A 33 7.182 -1.194 -11.452 1.00 4.52 N ATOM 458 CA TYR A 33 6.282 -0.317 -10.713 1.00 14.11 C ATOM 459 C TYR A 33 4.887 -0.322 -11.332 1.00 2.11 C ATOM 460 O TYR A 33 4.198 0.698 -11.348 1.00 13.03 O ATOM 461 CB TYR A 33 6.834 1.109 -10.684 1.00 52.31 C ATOM 462 CG TYR A 33 6.529 1.851 -9.402 1.00 25.30 C ATOM 463 CD1 TYR A 33 6.920 1.338 -8.171 1.00 3.41 C ATOM 464 CD2 TYR A 33 5.850 3.063 -9.421 1.00 65.43 C ATOM 465 CE1 TYR A 33 6.644 2.012 -6.997 1.00 31.23 C ATOM 466 CE2 TYR A 33 5.571 3.744 -8.252 1.00 61.44 C ATOM 467 CZ TYR A 33 5.970 3.214 -7.043 1.00 14.13 C ATOM 468 OH TYR A 33 5.692 3.889 -5.876 1.00 31.31 O ATOM 0 H TYR A 33 7.675 -1.875 -10.875 1.00 4.52 H new ATOM 0 HA TYR A 33 6.209 -0.691 -9.692 1.00 14.11 H new ATOM 0 HB2 TYR A 33 7.914 1.074 -10.826 1.00 52.31 H new ATOM 0 HB3 TYR A 33 6.420 1.667 -11.524 1.00 52.31 H new ATOM 0 HD1 TYR A 33 7.448 0.397 -8.131 1.00 3.41 H new ATOM 0 HD2 TYR A 33 5.535 3.480 -10.366 1.00 65.43 H new ATOM 0 HE1 TYR A 33 6.954 1.600 -6.048 1.00 31.23 H new ATOM 0 HE2 TYR A 33 5.044 4.686 -8.285 1.00 61.44 H new ATOM 0 HH TYR A 33 5.213 4.718 -6.084 1.00 31.31 H new ATOM 478 N LYS A 34 4.477 -1.479 -11.841 1.00 44.31 N ATOM 479 CA LYS A 34 3.165 -1.621 -12.460 1.00 50.44 C ATOM 480 C LYS A 34 2.732 -3.083 -12.489 1.00 42.13 C ATOM 481 O LYS A 34 3.508 -3.962 -12.864 1.00 41.03 O ATOM 482 CB LYS A 34 3.186 -1.056 -13.882 1.00 55.54 C ATOM 483 CG LYS A 34 2.871 0.429 -13.952 1.00 35.32 C ATOM 484 CD LYS A 34 2.517 0.858 -15.366 1.00 13.23 C ATOM 485 CE LYS A 34 1.190 0.265 -15.813 1.00 34.41 C ATOM 486 NZ LYS A 34 0.707 0.877 -17.082 1.00 2.55 N ATOM 0 H LYS A 34 5.035 -2.333 -11.837 1.00 44.31 H new ATOM 0 HA LYS A 34 2.446 -1.060 -11.863 1.00 50.44 H new ATOM 0 HB2 LYS A 34 4.169 -1.231 -14.319 1.00 55.54 H new ATOM 0 HB3 LYS A 34 2.465 -1.601 -14.491 1.00 55.54 H new ATOM 0 HG2 LYS A 34 2.041 0.658 -13.283 1.00 35.32 H new ATOM 0 HG3 LYS A 34 3.730 1.001 -13.602 1.00 35.32 H new ATOM 0 HD2 LYS A 34 2.466 1.946 -15.415 1.00 13.23 H new ATOM 0 HD3 LYS A 34 3.305 0.545 -16.050 1.00 13.23 H new ATOM 0 HE2 LYS A 34 1.300 -0.811 -15.948 1.00 34.41 H new ATOM 0 HE3 LYS A 34 0.445 0.413 -15.032 1.00 34.41 H new ATOM 0 HZ1 LYS A 34 -0.200 0.446 -17.352 1.00 2.55 H new ATOM 0 HZ2 LYS A 34 0.577 1.900 -16.947 1.00 2.55 H new ATOM 0 HZ3 LYS A 34 1.406 0.713 -17.834 1.00 2.55 H new ATOM 500 N TRP A 35 1.490 -3.335 -12.093 1.00 21.22 N ATOM 501 CA TRP A 35 0.954 -4.692 -12.075 1.00 44.30 C ATOM 502 C TRP A 35 0.630 -5.168 -13.487 1.00 4.42 C ATOM 503 O TRP A 35 -0.344 -4.722 -14.093 1.00 70.34 O ATOM 504 CB TRP A 35 -0.300 -4.755 -11.202 1.00 23.33 C ATOM 505 CG TRP A 35 -0.017 -4.570 -9.742 1.00 22.04 C ATOM 506 CD1 TRP A 35 -0.058 -3.398 -9.041 1.00 60.40 C ATOM 507 CD2 TRP A 35 0.353 -5.587 -8.804 1.00 74.44 C ATOM 508 NE1 TRP A 35 0.264 -3.626 -7.725 1.00 34.33 N ATOM 509 CE2 TRP A 35 0.519 -4.961 -7.554 1.00 32.24 C ATOM 510 CE3 TRP A 35 0.557 -6.967 -8.899 1.00 40.54 C ATOM 511 CZ2 TRP A 35 0.881 -5.668 -6.410 1.00 12.11 C ATOM 512 CZ3 TRP A 35 0.917 -7.666 -7.763 1.00 75.45 C ATOM 513 CH2 TRP A 35 1.075 -7.017 -6.532 1.00 13.00 C ATOM 0 H TRP A 35 0.835 -2.618 -11.780 1.00 21.22 H new ATOM 0 HA TRP A 35 1.714 -5.351 -11.655 1.00 44.30 H new ATOM 0 HB2 TRP A 35 -1.001 -3.987 -11.529 1.00 23.33 H new ATOM 0 HB3 TRP A 35 -0.790 -5.717 -11.351 1.00 23.33 H new ATOM 0 HD1 TRP A 35 -0.307 -2.434 -9.460 1.00 60.40 H new ATOM 0 HE1 TRP A 35 0.306 -2.916 -6.994 1.00 34.33 H new ATOM 0 HE3 TRP A 35 0.435 -7.477 -9.843 1.00 40.54 H new ATOM 0 HZ2 TRP A 35 1.004 -5.169 -5.460 1.00 12.11 H new ATOM 0 HZ3 TRP A 35 1.079 -8.732 -7.825 1.00 75.45 H new ATOM 0 HH2 TRP A 35 1.355 -7.592 -5.662 1.00 13.00 H new ATOM 524 N ARG A 36 1.453 -6.074 -14.004 1.00 73.34 N ATOM 525 CA ARG A 36 1.253 -6.609 -15.346 1.00 21.52 C ATOM 526 C ARG A 36 0.998 -8.113 -15.299 1.00 24.21 C ATOM 527 O ARG A 36 1.420 -8.811 -14.376 1.00 11.41 O ATOM 528 CB ARG A 36 2.472 -6.315 -16.222 1.00 50.10 C ATOM 529 CG ARG A 36 3.030 -4.913 -16.038 1.00 31.10 C ATOM 530 CD ARG A 36 4.246 -4.677 -16.920 1.00 70.30 C ATOM 531 NE ARG A 36 4.696 -3.289 -16.872 1.00 52.32 N ATOM 532 CZ ARG A 36 5.456 -2.730 -17.807 1.00 51.23 C ATOM 533 NH1 ARG A 36 5.849 -3.437 -18.858 1.00 34.55 N ATOM 534 NH2 ARG A 36 5.824 -1.460 -17.693 1.00 64.22 N ATOM 0 H ARG A 36 2.264 -6.453 -13.515 1.00 73.34 H new ATOM 0 HA ARG A 36 0.378 -6.123 -15.777 1.00 21.52 H new ATOM 0 HB2 ARG A 36 3.254 -7.041 -15.997 1.00 50.10 H new ATOM 0 HB3 ARG A 36 2.199 -6.454 -17.268 1.00 50.10 H new ATOM 0 HG2 ARG A 36 2.259 -4.180 -16.275 1.00 31.10 H new ATOM 0 HG3 ARG A 36 3.302 -4.763 -14.993 1.00 31.10 H new ATOM 0 HD2 ARG A 36 5.057 -5.332 -16.602 1.00 70.30 H new ATOM 0 HD3 ARG A 36 4.005 -4.944 -17.949 1.00 70.30 H new ATOM 0 HE ARG A 36 4.411 -2.717 -16.077 1.00 52.32 H new ATOM 0 HH11 ARG A 36 5.568 -4.413 -18.950 1.00 34.55 H new ATOM 0 HH12 ARG A 36 6.433 -3.005 -19.574 1.00 34.55 H new ATOM 0 HH21 ARG A 36 5.523 -0.912 -16.887 1.00 64.22 H new ATOM 0 HH22 ARG A 36 6.408 -1.032 -18.412 1.00 64.22 H new ATOM 548 N PRO A 37 0.292 -8.626 -16.317 1.00 72.00 N ATOM 549 CA PRO A 37 -0.035 -10.052 -16.415 1.00 10.30 C ATOM 550 C PRO A 37 1.192 -10.909 -16.706 1.00 71.02 C ATOM 551 O PRO A 37 2.288 -10.390 -16.922 1.00 11.33 O ATOM 552 CB PRO A 37 -1.019 -10.110 -17.586 1.00 63.53 C ATOM 553 CG PRO A 37 -0.692 -8.916 -18.415 1.00 74.43 C ATOM 554 CD PRO A 37 -0.242 -7.854 -17.451 1.00 52.34 C ATOM 0 HA PRO A 37 -0.439 -10.443 -15.481 1.00 10.30 H new ATOM 0 HB2 PRO A 37 -0.902 -11.032 -18.156 1.00 63.53 H new ATOM 0 HB3 PRO A 37 -2.051 -10.079 -17.238 1.00 63.53 H new ATOM 0 HG2 PRO A 37 0.092 -9.145 -19.137 1.00 74.43 H new ATOM 0 HG3 PRO A 37 -1.562 -8.585 -18.983 1.00 74.43 H new ATOM 0 HD2 PRO A 37 0.518 -7.208 -17.891 1.00 52.34 H new ATOM 0 HD3 PRO A 37 -1.068 -7.212 -17.146 1.00 52.34 H new ATOM 562 N LEU A 38 1.001 -12.224 -16.712 1.00 4.32 N ATOM 563 CA LEU A 38 2.093 -13.154 -16.977 1.00 43.13 C ATOM 564 C LEU A 38 1.706 -14.152 -18.064 1.00 44.32 C ATOM 565 O LEU A 38 0.544 -14.542 -18.177 1.00 24.41 O ATOM 566 CB LEU A 38 2.477 -13.899 -15.698 1.00 20.31 C ATOM 567 CG LEU A 38 3.105 -13.052 -14.590 1.00 60.53 C ATOM 568 CD1 LEU A 38 3.510 -13.927 -13.414 1.00 33.20 C ATOM 569 CD2 LEU A 38 4.305 -12.283 -15.123 1.00 10.12 C ATOM 0 H LEU A 38 0.101 -12.670 -16.536 1.00 4.32 H new ATOM 0 HA LEU A 38 2.951 -12.579 -17.326 1.00 43.13 H new ATOM 0 HB2 LEU A 38 1.583 -14.379 -15.299 1.00 20.31 H new ATOM 0 HB3 LEU A 38 3.175 -14.694 -15.960 1.00 20.31 H new ATOM 0 HG LEU A 38 2.363 -12.333 -14.243 1.00 60.53 H new ATOM 0 HD11 LEU A 38 3.955 -13.307 -12.636 1.00 33.20 H new ATOM 0 HD12 LEU A 38 2.630 -14.433 -13.017 1.00 33.20 H new ATOM 0 HD13 LEU A 38 4.236 -14.669 -13.746 1.00 33.20 H new ATOM 0 HD21 LEU A 38 4.740 -11.686 -14.321 1.00 10.12 H new ATOM 0 HD22 LEU A 38 5.050 -12.985 -15.497 1.00 10.12 H new ATOM 0 HD23 LEU A 38 3.986 -11.627 -15.933 1.00 10.12 H new ATOM 581 N ASP A 39 2.688 -14.561 -18.860 1.00 72.52 N ATOM 582 CA ASP A 39 2.451 -15.517 -19.936 1.00 41.33 C ATOM 583 C ASP A 39 3.670 -16.409 -20.148 1.00 72.54 C ATOM 584 O ASP A 39 4.784 -15.922 -20.341 1.00 1.23 O ATOM 585 CB ASP A 39 2.110 -14.782 -21.234 1.00 11.24 C ATOM 586 CG ASP A 39 1.598 -15.717 -22.311 1.00 74.02 C ATOM 587 OD1 ASP A 39 1.631 -16.947 -22.095 1.00 42.22 O ATOM 588 OD2 ASP A 39 1.162 -15.219 -23.370 1.00 64.23 O ATOM 0 H ASP A 39 3.655 -14.246 -18.781 1.00 72.52 H new ATOM 0 HA ASP A 39 1.608 -16.146 -19.651 1.00 41.33 H new ATOM 0 HB2 ASP A 39 1.357 -14.021 -21.030 1.00 11.24 H new ATOM 0 HB3 ASP A 39 2.997 -14.264 -21.598 1.00 11.24 H new ATOM 593 N CYS A 40 3.451 -17.720 -20.111 1.00 11.40 N ATOM 594 CA CYS A 40 4.530 -18.681 -20.297 1.00 64.42 C ATOM 595 C CYS A 40 5.065 -18.629 -21.725 1.00 44.04 C ATOM 596 O CYS A 40 4.308 -18.754 -22.688 1.00 31.22 O ATOM 597 CB CYS A 40 4.043 -20.095 -19.975 1.00 60.41 C ATOM 598 SG CYS A 40 4.242 -20.570 -18.228 1.00 30.53 S ATOM 0 H CYS A 40 2.535 -18.140 -19.954 1.00 11.40 H new ATOM 0 HA CYS A 40 5.338 -18.418 -19.615 1.00 64.42 H new ATOM 0 HB2 CYS A 40 2.990 -20.175 -20.245 1.00 60.41 H new ATOM 0 HB3 CYS A 40 4.586 -20.806 -20.598 1.00 60.41 H new ATOM 603 N ARG A 41 6.375 -18.443 -21.854 1.00 70.23 N ATOM 604 CA ARG A 41 7.011 -18.373 -23.164 1.00 64.11 C ATOM 605 C ARG A 41 8.358 -19.090 -23.153 1.00 62.33 C ATOM 606 O ARG A 41 9.093 -19.040 -22.166 1.00 53.22 O ATOM 607 CB ARG A 41 7.201 -16.915 -23.585 1.00 45.30 C ATOM 608 CG ARG A 41 5.964 -16.296 -24.214 1.00 71.23 C ATOM 609 CD ARG A 41 5.656 -16.920 -25.567 1.00 14.15 C ATOM 610 NE ARG A 41 4.520 -16.276 -26.220 1.00 54.42 N ATOM 611 CZ ARG A 41 3.807 -16.846 -27.185 1.00 51.34 C ATOM 612 NH1 ARG A 41 4.111 -18.066 -27.606 1.00 41.44 N ATOM 613 NH2 ARG A 41 2.787 -16.195 -27.731 1.00 61.52 N ATOM 0 H ARG A 41 7.016 -18.338 -21.068 1.00 70.23 H new ATOM 0 HA ARG A 41 6.360 -18.870 -23.883 1.00 64.11 H new ATOM 0 HB2 ARG A 41 7.487 -16.328 -22.712 1.00 45.30 H new ATOM 0 HB3 ARG A 41 8.027 -16.855 -24.294 1.00 45.30 H new ATOM 0 HG2 ARG A 41 5.111 -16.428 -23.548 1.00 71.23 H new ATOM 0 HG3 ARG A 41 6.113 -15.223 -24.332 1.00 71.23 H new ATOM 0 HD2 ARG A 41 6.534 -16.845 -26.209 1.00 14.15 H new ATOM 0 HD3 ARG A 41 5.446 -17.982 -25.437 1.00 14.15 H new ATOM 0 HE ARG A 41 4.260 -15.337 -25.919 1.00 54.42 H new ATOM 0 HH11 ARG A 41 4.894 -18.569 -27.189 1.00 41.44 H new ATOM 0 HH12 ARG A 41 3.562 -18.501 -28.347 1.00 41.44 H new ATOM 0 HH21 ARG A 41 2.550 -15.256 -27.410 1.00 61.52 H new ATOM 0 HH22 ARG A 41 2.240 -16.633 -28.472 1.00 61.52 H new ATOM 627 N CYS A 42 8.676 -19.758 -24.257 1.00 70.12 N ATOM 628 CA CYS A 42 9.933 -20.487 -24.376 1.00 2.33 C ATOM 629 C CYS A 42 10.991 -19.637 -25.074 1.00 53.13 C ATOM 630 O CYS A 42 11.059 -19.598 -26.304 1.00 24.24 O ATOM 631 CB CYS A 42 9.720 -21.791 -25.147 1.00 2.04 C ATOM 632 SG CYS A 42 8.282 -22.759 -24.587 1.00 24.32 S ATOM 0 H CYS A 42 8.080 -19.809 -25.083 1.00 70.12 H new ATOM 0 HA CYS A 42 10.285 -20.721 -23.371 1.00 2.33 H new ATOM 0 HB2 CYS A 42 9.599 -21.559 -26.205 1.00 2.04 H new ATOM 0 HB3 CYS A 42 10.616 -22.405 -25.056 1.00 2.04 H new ATOM 758 N LYS A 51 13.652 -23.092 -22.120 1.00 70.42 N ATOM 759 CA LYS A 51 12.569 -23.564 -21.265 1.00 2.21 C ATOM 760 C LYS A 51 11.438 -22.542 -21.206 1.00 61.12 C ATOM 761 O LYS A 51 11.666 -21.340 -21.344 1.00 50.12 O ATOM 762 CB LYS A 51 13.091 -23.844 -19.854 1.00 24.10 C ATOM 763 CG LYS A 51 13.539 -22.597 -19.112 1.00 43.42 C ATOM 764 CD LYS A 51 13.784 -22.881 -17.640 1.00 12.03 C ATOM 765 CE LYS A 51 15.126 -23.561 -17.419 1.00 22.12 C ATOM 766 NZ LYS A 51 16.246 -22.580 -17.384 1.00 60.14 N ATOM 0 HA LYS A 51 12.179 -24.488 -21.692 1.00 2.21 H new ATOM 0 HB2 LYS A 51 12.309 -24.338 -19.278 1.00 24.10 H new ATOM 0 HB3 LYS A 51 13.928 -24.539 -19.917 1.00 24.10 H new ATOM 0 HG2 LYS A 51 14.452 -22.211 -19.566 1.00 43.42 H new ATOM 0 HG3 LYS A 51 12.780 -21.821 -19.212 1.00 43.42 H new ATOM 0 HD2 LYS A 51 13.751 -21.948 -17.078 1.00 12.03 H new ATOM 0 HD3 LYS A 51 12.986 -23.514 -17.253 1.00 12.03 H new ATOM 0 HE2 LYS A 51 15.101 -24.117 -16.482 1.00 22.12 H new ATOM 0 HE3 LYS A 51 15.302 -24.285 -18.215 1.00 22.12 H new ATOM 0 HZ1 LYS A 51 17.143 -23.083 -17.232 1.00 60.14 H new ATOM 0 HZ2 LYS A 51 16.286 -22.066 -18.287 1.00 60.14 H new ATOM 0 HZ3 LYS A 51 16.092 -21.904 -16.608 1.00 60.14 H new ATOM 780 N CYS A 52 10.219 -23.028 -20.999 1.00 54.41 N ATOM 781 CA CYS A 52 9.052 -22.157 -20.921 1.00 33.22 C ATOM 782 C CYS A 52 8.849 -21.646 -19.497 1.00 41.35 C ATOM 783 O CYS A 52 8.770 -22.428 -18.550 1.00 62.23 O ATOM 784 CB CYS A 52 7.801 -22.903 -21.389 1.00 72.24 C ATOM 785 SG CYS A 52 8.024 -23.825 -22.945 1.00 15.21 S ATOM 0 H CYS A 52 10.013 -24.020 -20.882 1.00 54.41 H new ATOM 0 HA CYS A 52 9.224 -21.302 -21.575 1.00 33.22 H new ATOM 0 HB2 CYS A 52 7.492 -23.598 -20.608 1.00 72.24 H new ATOM 0 HB3 CYS A 52 6.990 -22.186 -21.517 1.00 72.24 H new ATOM 790 N VAL A 53 8.765 -20.327 -19.355 1.00 3.22 N ATOM 791 CA VAL A 53 8.571 -19.710 -18.048 1.00 55.01 C ATOM 792 C VAL A 53 7.678 -18.478 -18.149 1.00 74.54 C ATOM 793 O VAL A 53 7.641 -17.808 -19.181 1.00 51.34 O ATOM 794 CB VAL A 53 9.914 -19.306 -17.412 1.00 50.35 C ATOM 795 CG1 VAL A 53 10.791 -20.529 -17.194 1.00 1.00 C ATOM 796 CG2 VAL A 53 10.625 -18.278 -18.279 1.00 40.53 C ATOM 0 H VAL A 53 8.828 -19.665 -20.129 1.00 3.22 H new ATOM 0 HA VAL A 53 8.088 -20.455 -17.416 1.00 55.01 H new ATOM 0 HB VAL A 53 9.715 -18.854 -16.440 1.00 50.35 H new ATOM 0 HG11 VAL A 53 11.736 -20.224 -16.744 1.00 1.00 H new ATOM 0 HG12 VAL A 53 10.282 -21.228 -16.530 1.00 1.00 H new ATOM 0 HG13 VAL A 53 10.985 -21.013 -18.151 1.00 1.00 H new ATOM 0 HG21 VAL A 53 11.572 -18.003 -17.815 1.00 40.53 H new ATOM 0 HG22 VAL A 53 10.813 -18.702 -19.265 1.00 40.53 H new ATOM 0 HG23 VAL A 53 9.999 -17.391 -18.379 1.00 40.53 H new ATOM 806 N CYS A 54 6.959 -18.186 -17.071 1.00 55.40 N ATOM 807 CA CYS A 54 6.065 -17.034 -17.037 1.00 32.43 C ATOM 808 C CYS A 54 6.837 -15.739 -17.270 1.00 21.04 C ATOM 809 O CYS A 54 7.721 -15.383 -16.490 1.00 51.51 O ATOM 810 CB CYS A 54 5.333 -16.970 -15.695 1.00 33.42 C ATOM 811 SG CYS A 54 4.035 -18.233 -15.495 1.00 53.20 S ATOM 0 H CYS A 54 6.978 -18.731 -16.209 1.00 55.40 H new ATOM 0 HA CYS A 54 5.334 -17.149 -17.837 1.00 32.43 H new ATOM 0 HB2 CYS A 54 6.060 -17.081 -14.891 1.00 33.42 H new ATOM 0 HB3 CYS A 54 4.884 -15.983 -15.585 1.00 33.42 H new ATOM 816 N ARG A 55 6.497 -15.039 -18.347 1.00 32.21 N ATOM 817 CA ARG A 55 7.158 -13.784 -18.683 1.00 63.33 C ATOM 818 C ARG A 55 6.139 -12.662 -18.855 1.00 43.41 C ATOM 819 O ARG A 55 4.976 -12.909 -19.172 1.00 34.03 O ATOM 820 CB ARG A 55 7.979 -13.943 -19.964 1.00 71.25 C ATOM 821 CG ARG A 55 9.282 -14.699 -19.763 1.00 44.51 C ATOM 822 CD ARG A 55 10.209 -13.966 -18.805 1.00 53.33 C ATOM 823 NE ARG A 55 11.610 -14.316 -19.023 1.00 53.34 N ATOM 824 CZ ARG A 55 12.362 -13.778 -19.977 1.00 74.25 C ATOM 825 NH1 ARG A 55 11.850 -12.870 -20.797 1.00 74.30 N ATOM 826 NH2 ARG A 55 13.629 -14.148 -20.113 1.00 34.21 N ATOM 0 H ARG A 55 5.767 -15.320 -19.002 1.00 32.21 H new ATOM 0 HA ARG A 55 7.825 -13.522 -17.862 1.00 63.33 H new ATOM 0 HB2 ARG A 55 7.377 -14.465 -20.708 1.00 71.25 H new ATOM 0 HB3 ARG A 55 8.201 -12.955 -20.368 1.00 71.25 H new ATOM 0 HG2 ARG A 55 9.070 -15.695 -19.375 1.00 44.51 H new ATOM 0 HG3 ARG A 55 9.780 -14.830 -20.724 1.00 44.51 H new ATOM 0 HD2 ARG A 55 10.081 -12.891 -18.928 1.00 53.33 H new ATOM 0 HD3 ARG A 55 9.931 -14.205 -17.778 1.00 53.33 H new ATOM 0 HE ARG A 55 12.034 -15.011 -18.409 1.00 53.34 H new ATOM 0 HH11 ARG A 55 10.876 -12.583 -20.696 1.00 74.30 H new ATOM 0 HH12 ARG A 55 12.430 -12.459 -21.528 1.00 74.30 H new ATOM 0 HH21 ARG A 55 14.027 -14.846 -19.485 1.00 34.21 H new ATOM 0 HH22 ARG A 55 14.205 -13.734 -20.846 1.00 34.21 H new ATOM 840 N ASP A 56 6.585 -11.428 -18.644 1.00 32.13 N ATOM 841 CA ASP A 56 5.712 -10.267 -18.776 1.00 3.04 C ATOM 842 C ASP A 56 5.342 -10.029 -20.236 1.00 42.51 C ATOM 843 O ASP A 56 6.182 -10.148 -21.128 1.00 24.01 O ATOM 844 CB ASP A 56 6.392 -9.024 -18.199 1.00 53.21 C ATOM 845 CG ASP A 56 7.347 -8.378 -19.183 1.00 5.22 C ATOM 846 OD1 ASP A 56 8.389 -8.995 -19.490 1.00 54.40 O ATOM 847 OD2 ASP A 56 7.055 -7.255 -19.645 1.00 13.23 O ATOM 0 H ASP A 56 7.545 -11.206 -18.381 1.00 32.13 H new ATOM 0 HA ASP A 56 4.798 -10.464 -18.216 1.00 3.04 H new ATOM 0 HB2 ASP A 56 5.631 -8.300 -17.906 1.00 53.21 H new ATOM 0 HB3 ASP A 56 6.936 -9.298 -17.295 1.00 53.21 H new ATOM 852 N VAL A 57 4.078 -9.692 -20.474 1.00 5.43 N ATOM 853 CA VAL A 57 3.597 -9.436 -21.826 1.00 34.31 C ATOM 854 C VAL A 57 3.049 -8.019 -21.956 1.00 22.42 C ATOM 855 O VAL A 57 2.544 -7.447 -20.990 1.00 60.03 O ATOM 856 CB VAL A 57 2.498 -10.438 -22.229 1.00 23.11 C ATOM 857 CG1 VAL A 57 3.100 -11.806 -22.510 1.00 25.40 C ATOM 858 CG2 VAL A 57 1.435 -10.527 -21.145 1.00 30.04 C ATOM 0 H VAL A 57 3.369 -9.590 -19.748 1.00 5.43 H new ATOM 0 HA VAL A 57 4.451 -9.555 -22.493 1.00 34.31 H new ATOM 0 HB VAL A 57 2.023 -10.082 -23.143 1.00 23.11 H new ATOM 0 HG11 VAL A 57 2.309 -12.500 -22.793 1.00 25.40 H new ATOM 0 HG12 VAL A 57 3.821 -11.726 -23.324 1.00 25.40 H new ATOM 0 HG13 VAL A 57 3.602 -12.173 -21.615 1.00 25.40 H new ATOM 0 HG21 VAL A 57 0.667 -11.239 -21.446 1.00 30.04 H new ATOM 0 HG22 VAL A 57 1.893 -10.859 -20.213 1.00 30.04 H new ATOM 0 HG23 VAL A 57 0.983 -9.546 -20.997 1.00 30.04 H new