USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=8 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+ -164:sc= 0.0126 (180deg=-0.00682) USER MOD Single : A 14 LYS NZ :NH3+ 150:sc= -0.172 (180deg=-0.833) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0.403 USER MOD Single : A 22 SER OG : rot -43:sc= 0.726 USER MOD Single : A 27 GLN : amide:sc= -0.269 K(o=-0.27,f=-2.7!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= -4.64! C(o=-4.6!,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+ 162:sc= -0.0448 (180deg=-0.37) USER MOD Single : A 51 LYS NZ :NH3+ -126:sc= -0.504 (180deg=-2.03!) USER MOD ----------------------------------------------------------------- ATOM 12 N ALA A 2 2.785 -2.232 -2.817 1.00 25.21 N ATOM 13 CA ALA A 2 3.347 -3.443 -3.402 1.00 45.14 C ATOM 14 C ALA A 2 4.862 -3.333 -3.543 1.00 51.23 C ATOM 15 O ALA A 2 5.446 -2.281 -3.280 1.00 33.32 O ATOM 16 CB ALA A 2 2.709 -3.721 -4.755 1.00 55.20 C ATOM 0 HA ALA A 2 3.130 -4.275 -2.732 1.00 45.14 H new ATOM 0 HB1 ALA A 2 3.138 -4.628 -5.180 1.00 55.20 H new ATOM 0 HB2 ALA A 2 1.634 -3.852 -4.630 1.00 55.20 H new ATOM 0 HB3 ALA A 2 2.897 -2.882 -5.425 1.00 55.20 H new ATOM 22 N LYS A 3 5.494 -4.425 -3.960 1.00 33.03 N ATOM 23 CA LYS A 3 6.941 -4.452 -4.136 1.00 53.05 C ATOM 24 C LYS A 3 7.345 -5.519 -5.148 1.00 64.14 C ATOM 25 O LYS A 3 6.505 -6.273 -5.639 1.00 70.03 O ATOM 26 CB LYS A 3 7.634 -4.715 -2.798 1.00 11.54 C ATOM 27 CG LYS A 3 7.308 -6.072 -2.200 1.00 34.04 C ATOM 28 CD LYS A 3 8.412 -6.554 -1.275 1.00 24.14 C ATOM 29 CE LYS A 3 8.330 -8.055 -1.043 1.00 21.11 C ATOM 30 NZ LYS A 3 7.076 -8.439 -0.337 1.00 62.55 N ATOM 0 H LYS A 3 5.026 -5.304 -4.182 1.00 33.03 H new ATOM 0 HA LYS A 3 7.254 -3.479 -4.515 1.00 53.05 H new ATOM 0 HB2 LYS A 3 8.712 -4.638 -2.936 1.00 11.54 H new ATOM 0 HB3 LYS A 3 7.347 -3.937 -2.091 1.00 11.54 H new ATOM 0 HG2 LYS A 3 6.370 -6.011 -1.648 1.00 34.04 H new ATOM 0 HG3 LYS A 3 7.160 -6.797 -3.000 1.00 34.04 H new ATOM 0 HD2 LYS A 3 9.382 -6.304 -1.704 1.00 24.14 H new ATOM 0 HD3 LYS A 3 8.341 -6.033 -0.320 1.00 24.14 H new ATOM 0 HE2 LYS A 3 8.381 -8.574 -2.000 1.00 21.11 H new ATOM 0 HE3 LYS A 3 9.190 -8.380 -0.458 1.00 21.11 H new ATOM 0 HZ1 LYS A 3 7.172 -9.403 0.041 1.00 62.55 H new ATOM 0 HZ2 LYS A 3 6.901 -7.776 0.445 1.00 62.55 H new ATOM 0 HZ3 LYS A 3 6.278 -8.406 -1.004 1.00 62.55 H new ATOM 44 N ASP A 4 8.637 -5.578 -5.455 1.00 13.13 N ATOM 45 CA ASP A 4 9.153 -6.555 -6.406 1.00 41.13 C ATOM 46 C ASP A 4 8.877 -7.977 -5.929 1.00 22.24 C ATOM 47 O ASP A 4 9.376 -8.401 -4.887 1.00 2.21 O ATOM 48 CB ASP A 4 10.656 -6.355 -6.611 1.00 14.33 C ATOM 49 CG ASP A 4 10.963 -5.225 -7.574 1.00 23.21 C ATOM 50 OD1 ASP A 4 10.017 -4.523 -7.986 1.00 73.12 O ATOM 51 OD2 ASP A 4 12.151 -5.044 -7.916 1.00 52.22 O ATOM 0 H ASP A 4 9.346 -4.960 -5.059 1.00 13.13 H new ATOM 0 HA ASP A 4 8.641 -6.405 -7.357 1.00 41.13 H new ATOM 0 HB2 ASP A 4 11.126 -6.148 -5.650 1.00 14.33 H new ATOM 0 HB3 ASP A 4 11.095 -7.279 -6.988 1.00 14.33 H new ATOM 56 N GLY A 5 8.078 -8.710 -6.698 1.00 34.02 N ATOM 57 CA GLY A 5 7.748 -10.076 -6.336 1.00 20.21 C ATOM 58 C GLY A 5 6.279 -10.250 -6.007 1.00 74.52 C ATOM 59 O GLY A 5 5.756 -11.365 -6.039 1.00 4.03 O ATOM 0 H GLY A 5 7.653 -8.382 -7.565 1.00 34.02 H new ATOM 0 HA2 GLY A 5 8.014 -10.741 -7.158 1.00 20.21 H new ATOM 0 HA3 GLY A 5 8.348 -10.376 -5.476 1.00 20.21 H new ATOM 63 N ASP A 6 5.610 -9.147 -5.689 1.00 64.32 N ATOM 64 CA ASP A 6 4.192 -9.183 -5.352 1.00 50.12 C ATOM 65 C ASP A 6 3.364 -9.672 -6.536 1.00 62.44 C ATOM 66 O ASP A 6 3.427 -9.106 -7.628 1.00 20.03 O ATOM 67 CB ASP A 6 3.714 -7.796 -4.918 1.00 60.34 C ATOM 68 CG ASP A 6 4.036 -7.501 -3.467 1.00 34.15 C ATOM 69 OD1 ASP A 6 5.002 -8.092 -2.941 1.00 73.52 O ATOM 70 OD2 ASP A 6 3.321 -6.679 -2.855 1.00 74.43 O ATOM 0 H ASP A 6 6.027 -8.217 -5.658 1.00 64.32 H new ATOM 0 HA ASP A 6 4.058 -9.881 -4.525 1.00 50.12 H new ATOM 0 HB2 ASP A 6 4.179 -7.040 -5.551 1.00 60.34 H new ATOM 0 HB3 ASP A 6 2.637 -7.722 -5.071 1.00 60.34 H new ATOM 75 N VAL A 7 2.589 -10.729 -6.314 1.00 21.22 N ATOM 76 CA VAL A 7 1.749 -11.295 -7.362 1.00 73.30 C ATOM 77 C VAL A 7 0.293 -11.377 -6.915 1.00 43.15 C ATOM 78 O VAL A 7 -0.022 -11.141 -5.750 1.00 31.23 O ATOM 79 CB VAL A 7 2.229 -12.701 -7.769 1.00 21.15 C ATOM 80 CG1 VAL A 7 3.631 -12.638 -8.356 1.00 12.42 C ATOM 81 CG2 VAL A 7 2.184 -13.645 -6.576 1.00 40.41 C ATOM 0 H VAL A 7 2.526 -11.211 -5.417 1.00 21.22 H new ATOM 0 HA VAL A 7 1.826 -10.630 -8.222 1.00 73.30 H new ATOM 0 HB VAL A 7 1.557 -13.087 -8.535 1.00 21.15 H new ATOM 0 HG11 VAL A 7 3.953 -13.641 -8.638 1.00 12.42 H new ATOM 0 HG12 VAL A 7 3.628 -11.997 -9.238 1.00 12.42 H new ATOM 0 HG13 VAL A 7 4.318 -12.231 -7.614 1.00 12.42 H new ATOM 0 HG21 VAL A 7 2.526 -14.634 -6.881 1.00 40.41 H new ATOM 0 HG22 VAL A 7 2.832 -13.265 -5.786 1.00 40.41 H new ATOM 0 HG23 VAL A 7 1.161 -13.714 -6.205 1.00 40.41 H new ATOM 91 N GLU A 8 -0.589 -11.713 -7.851 1.00 52.12 N ATOM 92 CA GLU A 8 -2.012 -11.825 -7.553 1.00 72.31 C ATOM 93 C GLU A 8 -2.511 -13.245 -7.808 1.00 0.23 C ATOM 94 O GLU A 8 -2.086 -13.903 -8.756 1.00 50.02 O ATOM 95 CB GLU A 8 -2.813 -10.832 -8.398 1.00 61.32 C ATOM 96 CG GLU A 8 -2.946 -9.459 -7.761 1.00 65.22 C ATOM 97 CD GLU A 8 -4.046 -8.628 -8.391 1.00 41.33 C ATOM 98 OE1 GLU A 8 -4.108 -8.571 -9.637 1.00 74.31 O ATOM 99 OE2 GLU A 8 -4.845 -8.033 -7.638 1.00 30.45 O ATOM 0 H GLU A 8 -0.344 -11.912 -8.821 1.00 52.12 H new ATOM 0 HA GLU A 8 -2.155 -11.591 -6.498 1.00 72.31 H new ATOM 0 HB2 GLU A 8 -2.334 -10.727 -9.371 1.00 61.32 H new ATOM 0 HB3 GLU A 8 -3.809 -11.239 -8.575 1.00 61.32 H new ATOM 0 HG2 GLU A 8 -3.148 -9.575 -6.696 1.00 65.22 H new ATOM 0 HG3 GLU A 8 -1.998 -8.928 -7.850 1.00 65.22 H new ATOM 106 N GLY A 9 -3.416 -13.710 -6.952 1.00 21.31 N ATOM 107 CA GLY A 9 -3.958 -15.049 -7.100 1.00 44.51 C ATOM 108 C GLY A 9 -3.838 -15.867 -5.830 1.00 5.54 C ATOM 109 O GLY A 9 -3.615 -15.334 -4.742 1.00 35.32 O ATOM 0 H GLY A 9 -3.784 -13.184 -6.159 1.00 21.31 H new ATOM 0 HA2 GLY A 9 -5.007 -14.983 -7.388 1.00 44.51 H new ATOM 0 HA3 GLY A 9 -3.437 -15.561 -7.909 1.00 44.51 H new ATOM 113 N PRO A 10 -3.988 -17.193 -5.959 1.00 21.12 N ATOM 114 CA PRO A 10 -3.900 -18.114 -4.822 1.00 33.22 C ATOM 115 C PRO A 10 -2.481 -18.230 -4.277 1.00 43.53 C ATOM 116 O PRO A 10 -1.513 -18.238 -5.038 1.00 31.35 O ATOM 117 CB PRO A 10 -4.357 -19.451 -5.412 1.00 42.31 C ATOM 118 CG PRO A 10 -4.059 -19.343 -6.868 1.00 22.52 C ATOM 119 CD PRO A 10 -4.255 -17.896 -7.225 1.00 45.00 C ATOM 0 HA PRO A 10 -4.501 -17.777 -3.978 1.00 33.22 H new ATOM 0 HB2 PRO A 10 -3.823 -20.287 -4.959 1.00 42.31 H new ATOM 0 HB3 PRO A 10 -5.420 -19.619 -5.237 1.00 42.31 H new ATOM 0 HG2 PRO A 10 -3.039 -19.663 -7.082 1.00 22.52 H new ATOM 0 HG3 PRO A 10 -4.723 -19.982 -7.451 1.00 22.52 H new ATOM 0 HD2 PRO A 10 -3.570 -17.580 -8.012 1.00 45.00 H new ATOM 0 HD3 PRO A 10 -5.266 -17.704 -7.586 1.00 45.00 H new ATOM 127 N ALA A 11 -2.364 -18.318 -2.956 1.00 61.24 N ATOM 128 CA ALA A 11 -1.062 -18.436 -2.311 1.00 14.42 C ATOM 129 C ALA A 11 -0.337 -19.698 -2.763 1.00 31.40 C ATOM 130 O ALA A 11 -0.852 -20.807 -2.620 1.00 41.41 O ATOM 131 CB ALA A 11 -1.221 -18.429 -0.798 1.00 33.14 C ATOM 0 H ALA A 11 -3.155 -18.310 -2.312 1.00 61.24 H new ATOM 0 HA ALA A 11 -0.459 -17.578 -2.606 1.00 14.42 H new ATOM 0 HB1 ALA A 11 -0.241 -18.518 -0.329 1.00 33.14 H new ATOM 0 HB2 ALA A 11 -1.690 -17.496 -0.486 1.00 33.14 H new ATOM 0 HB3 ALA A 11 -1.846 -19.268 -0.494 1.00 33.14 H new ATOM 137 N GLY A 12 0.862 -19.523 -3.310 1.00 70.04 N ATOM 138 CA GLY A 12 1.638 -20.658 -3.776 1.00 10.41 C ATOM 139 C GLY A 12 1.701 -20.736 -5.288 1.00 54.34 C ATOM 140 O GLY A 12 2.198 -21.714 -5.847 1.00 41.21 O ATOM 0 H GLY A 12 1.310 -18.616 -3.439 1.00 70.04 H new ATOM 0 HA2 GLY A 12 2.650 -20.591 -3.376 1.00 10.41 H new ATOM 0 HA3 GLY A 12 1.201 -21.577 -3.386 1.00 10.41 H new ATOM 144 N CYS A 13 1.193 -19.704 -5.954 1.00 42.41 N ATOM 145 CA CYS A 13 1.191 -19.659 -7.411 1.00 61.43 C ATOM 146 C CYS A 13 2.603 -19.454 -7.951 1.00 65.34 C ATOM 147 O CYS A 13 3.582 -19.535 -7.209 1.00 2.22 O ATOM 148 CB CYS A 13 0.276 -18.538 -7.907 1.00 31.00 C ATOM 149 SG CYS A 13 0.964 -16.865 -7.688 1.00 73.41 S ATOM 0 H CYS A 13 0.777 -18.887 -5.507 1.00 42.41 H new ATOM 0 HA CYS A 13 0.816 -20.614 -7.778 1.00 61.43 H new ATOM 0 HB2 CYS A 13 0.065 -18.697 -8.964 1.00 31.00 H new ATOM 0 HB3 CYS A 13 -0.676 -18.600 -7.379 1.00 31.00 H new ATOM 154 N LYS A 14 2.702 -19.188 -9.250 1.00 34.45 N ATOM 155 CA LYS A 14 3.993 -18.970 -9.891 1.00 12.22 C ATOM 156 C LYS A 14 4.338 -17.485 -9.926 1.00 42.50 C ATOM 157 O LYS A 14 3.469 -16.630 -9.756 1.00 14.24 O ATOM 158 CB LYS A 14 3.981 -19.536 -11.313 1.00 4.43 C ATOM 159 CG LYS A 14 3.537 -20.986 -11.387 1.00 30.14 C ATOM 160 CD LYS A 14 4.529 -21.909 -10.699 1.00 32.03 C ATOM 161 CE LYS A 14 4.038 -22.327 -9.321 1.00 61.20 C ATOM 162 NZ LYS A 14 2.747 -23.066 -9.393 1.00 0.33 N ATOM 0 H LYS A 14 1.902 -19.118 -9.879 1.00 34.45 H new ATOM 0 HA LYS A 14 4.754 -19.488 -9.307 1.00 12.22 H new ATOM 0 HB2 LYS A 14 3.318 -18.930 -11.931 1.00 4.43 H new ATOM 0 HB3 LYS A 14 4.981 -19.449 -11.738 1.00 4.43 H new ATOM 0 HG2 LYS A 14 2.557 -21.092 -10.921 1.00 30.14 H new ATOM 0 HG3 LYS A 14 3.427 -21.281 -12.431 1.00 30.14 H new ATOM 0 HD2 LYS A 14 4.690 -22.795 -11.313 1.00 32.03 H new ATOM 0 HD3 LYS A 14 5.492 -21.406 -10.606 1.00 32.03 H new ATOM 0 HE2 LYS A 14 4.790 -22.955 -8.843 1.00 61.20 H new ATOM 0 HE3 LYS A 14 3.916 -21.443 -8.695 1.00 61.20 H new ATOM 0 HZ1 LYS A 14 2.690 -23.743 -8.606 1.00 0.33 H new ATOM 0 HZ2 LYS A 14 1.957 -22.392 -9.327 1.00 0.33 H new ATOM 0 HZ3 LYS A 14 2.690 -23.579 -10.296 1.00 0.33 H new ATOM 176 N LYS A 15 5.613 -17.183 -10.150 1.00 31.43 N ATOM 177 CA LYS A 15 6.074 -15.801 -10.210 1.00 71.54 C ATOM 178 C LYS A 15 6.923 -15.565 -11.455 1.00 62.42 C ATOM 179 O LYS A 15 7.199 -16.494 -12.216 1.00 15.32 O ATOM 180 CB LYS A 15 6.880 -15.456 -8.957 1.00 4.34 C ATOM 181 CG LYS A 15 6.023 -15.240 -7.722 1.00 15.21 C ATOM 182 CD LYS A 15 6.756 -15.648 -6.455 1.00 52.22 C ATOM 183 CE LYS A 15 5.791 -15.875 -5.301 1.00 61.14 C ATOM 184 NZ LYS A 15 5.330 -17.290 -5.234 1.00 44.41 N ATOM 0 H LYS A 15 6.346 -17.878 -10.293 1.00 31.43 H new ATOM 0 HA LYS A 15 5.199 -15.154 -10.260 1.00 71.54 H new ATOM 0 HB2 LYS A 15 7.590 -16.259 -8.760 1.00 4.34 H new ATOM 0 HB3 LYS A 15 7.462 -14.554 -9.147 1.00 4.34 H new ATOM 0 HG2 LYS A 15 5.737 -14.190 -7.656 1.00 15.21 H new ATOM 0 HG3 LYS A 15 5.102 -15.816 -7.812 1.00 15.21 H new ATOM 0 HD2 LYS A 15 7.325 -16.559 -6.640 1.00 52.22 H new ATOM 0 HD3 LYS A 15 7.474 -14.874 -6.183 1.00 52.22 H new ATOM 0 HE2 LYS A 15 6.277 -15.606 -4.363 1.00 61.14 H new ATOM 0 HE3 LYS A 15 4.929 -15.217 -5.413 1.00 61.14 H new ATOM 0 HZ1 LYS A 15 4.674 -17.404 -4.435 1.00 44.41 H new ATOM 0 HZ2 LYS A 15 4.844 -17.539 -6.119 1.00 44.41 H new ATOM 0 HZ3 LYS A 15 6.150 -17.916 -5.101 1.00 44.41 H new ATOM 198 N TYR A 16 7.336 -14.319 -11.656 1.00 65.11 N ATOM 199 CA TYR A 16 8.154 -13.961 -12.809 1.00 61.42 C ATOM 200 C TYR A 16 9.407 -14.830 -12.879 1.00 54.33 C ATOM 201 O TYR A 16 10.051 -15.092 -11.864 1.00 22.22 O ATOM 202 CB TYR A 16 8.547 -12.485 -12.744 1.00 12.51 C ATOM 203 CG TYR A 16 9.469 -12.053 -13.862 1.00 73.20 C ATOM 204 CD1 TYR A 16 8.990 -11.876 -15.154 1.00 55.42 C ATOM 205 CD2 TYR A 16 10.819 -11.824 -13.627 1.00 33.11 C ATOM 206 CE1 TYR A 16 9.828 -11.482 -16.179 1.00 61.22 C ATOM 207 CE2 TYR A 16 11.664 -11.429 -14.645 1.00 62.23 C ATOM 208 CZ TYR A 16 11.164 -11.260 -15.920 1.00 3.23 C ATOM 209 OH TYR A 16 12.004 -10.868 -16.937 1.00 53.23 O ATOM 0 H TYR A 16 7.118 -13.539 -11.035 1.00 65.11 H new ATOM 0 HA TYR A 16 7.563 -14.133 -13.709 1.00 61.42 H new ATOM 0 HB2 TYR A 16 7.644 -11.876 -12.774 1.00 12.51 H new ATOM 0 HB3 TYR A 16 9.032 -12.289 -11.788 1.00 12.51 H new ATOM 0 HD1 TYR A 16 7.944 -12.049 -15.361 1.00 55.42 H new ATOM 0 HD2 TYR A 16 11.214 -11.957 -12.631 1.00 33.11 H new ATOM 0 HE1 TYR A 16 9.439 -11.349 -17.178 1.00 61.22 H new ATOM 0 HE2 TYR A 16 12.711 -11.253 -14.444 1.00 62.23 H new ATOM 0 HH TYR A 16 12.912 -10.754 -16.586 1.00 53.23 H new ATOM 219 N ASP A 17 9.745 -15.272 -14.085 1.00 50.34 N ATOM 220 CA ASP A 17 10.921 -16.109 -14.291 1.00 21.24 C ATOM 221 C ASP A 17 10.818 -17.398 -13.481 1.00 61.35 C ATOM 222 O ASP A 17 11.716 -17.732 -12.708 1.00 43.14 O ATOM 223 CB ASP A 17 12.190 -15.348 -13.902 1.00 35.33 C ATOM 224 CG ASP A 17 12.690 -14.449 -15.015 1.00 73.12 C ATOM 225 OD1 ASP A 17 11.881 -14.091 -15.896 1.00 53.41 O ATOM 226 OD2 ASP A 17 13.890 -14.105 -15.006 1.00 43.31 O ATOM 0 H ASP A 17 9.221 -15.065 -14.935 1.00 50.34 H new ATOM 0 HA ASP A 17 10.972 -16.368 -15.349 1.00 21.24 H new ATOM 0 HB2 ASP A 17 11.992 -14.747 -13.015 1.00 35.33 H new ATOM 0 HB3 ASP A 17 12.971 -16.061 -13.636 1.00 35.33 H new ATOM 231 N VAL A 18 9.716 -18.119 -13.664 1.00 22.20 N ATOM 232 CA VAL A 18 9.495 -19.372 -12.951 1.00 44.22 C ATOM 233 C VAL A 18 8.638 -20.328 -13.773 1.00 43.00 C ATOM 234 O VAL A 18 7.720 -19.906 -14.474 1.00 74.14 O ATOM 235 CB VAL A 18 8.815 -19.131 -11.590 1.00 45.13 C ATOM 236 CG1 VAL A 18 8.535 -20.453 -10.892 1.00 0.31 C ATOM 237 CG2 VAL A 18 9.676 -18.229 -10.718 1.00 35.33 C ATOM 0 H VAL A 18 8.963 -17.857 -14.300 1.00 22.20 H new ATOM 0 HA VAL A 18 10.475 -19.819 -12.785 1.00 44.22 H new ATOM 0 HB VAL A 18 7.862 -18.630 -11.762 1.00 45.13 H new ATOM 0 HG11 VAL A 18 8.055 -20.263 -9.932 1.00 0.31 H new ATOM 0 HG12 VAL A 18 7.877 -21.060 -11.513 1.00 0.31 H new ATOM 0 HG13 VAL A 18 9.473 -20.984 -10.729 1.00 0.31 H new ATOM 0 HG21 VAL A 18 9.181 -18.069 -9.760 1.00 35.33 H new ATOM 0 HG22 VAL A 18 10.645 -18.701 -10.552 1.00 35.33 H new ATOM 0 HG23 VAL A 18 9.820 -17.271 -11.217 1.00 35.33 H new ATOM 247 N GLU A 19 8.946 -21.618 -13.680 1.00 73.14 N ATOM 248 CA GLU A 19 8.203 -22.634 -14.416 1.00 72.43 C ATOM 249 C GLU A 19 6.739 -22.657 -13.986 1.00 11.41 C ATOM 250 O GLU A 19 6.396 -22.216 -12.888 1.00 72.23 O ATOM 251 CB GLU A 19 8.830 -24.013 -14.200 1.00 63.02 C ATOM 252 CG GLU A 19 8.736 -24.922 -15.414 1.00 55.01 C ATOM 253 CD GLU A 19 8.483 -26.370 -15.041 1.00 14.34 C ATOM 254 OE1 GLU A 19 9.329 -26.955 -14.333 1.00 35.54 O ATOM 255 OE2 GLU A 19 7.440 -26.917 -15.456 1.00 11.21 O ATOM 0 H GLU A 19 9.704 -21.984 -13.103 1.00 73.14 H new ATOM 0 HA GLU A 19 8.249 -22.383 -15.476 1.00 72.43 H new ATOM 0 HB2 GLU A 19 9.879 -23.888 -13.931 1.00 63.02 H new ATOM 0 HB3 GLU A 19 8.340 -24.497 -13.355 1.00 63.02 H new ATOM 0 HG2 GLU A 19 7.933 -24.573 -16.063 1.00 55.01 H new ATOM 0 HG3 GLU A 19 9.661 -24.855 -15.986 1.00 55.01 H new ATOM 262 N CYS A 20 5.880 -23.172 -14.859 1.00 34.14 N ATOM 263 CA CYS A 20 4.453 -23.252 -14.571 1.00 55.24 C ATOM 264 C CYS A 20 3.862 -24.553 -15.107 1.00 53.22 C ATOM 265 O CYS A 20 4.423 -25.177 -16.007 1.00 64.43 O ATOM 266 CB CYS A 20 3.720 -22.056 -15.184 1.00 23.14 C ATOM 267 SG CYS A 20 4.161 -21.724 -16.920 1.00 14.02 S ATOM 0 H CYS A 20 6.147 -23.540 -15.772 1.00 34.14 H new ATOM 0 HA CYS A 20 4.325 -23.233 -13.489 1.00 55.24 H new ATOM 0 HB2 CYS A 20 2.646 -22.230 -15.120 1.00 23.14 H new ATOM 0 HB3 CYS A 20 3.935 -21.168 -14.589 1.00 23.14 H new ATOM 272 N ASP A 21 2.726 -24.954 -14.548 1.00 33.40 N ATOM 273 CA ASP A 21 2.057 -26.180 -14.970 1.00 2.12 C ATOM 274 C ASP A 21 0.849 -25.866 -15.847 1.00 0.25 C ATOM 275 O ASP A 21 0.149 -24.878 -15.625 1.00 40.21 O ATOM 276 CB ASP A 21 1.620 -26.994 -13.750 1.00 45.55 C ATOM 277 CG ASP A 21 1.735 -28.488 -13.980 1.00 50.32 C ATOM 278 OD1 ASP A 21 0.922 -29.033 -14.756 1.00 62.02 O ATOM 279 OD2 ASP A 21 2.638 -29.112 -13.385 1.00 12.42 O ATOM 0 H ASP A 21 2.249 -24.449 -13.802 1.00 33.40 H new ATOM 0 HA ASP A 21 2.765 -26.768 -15.555 1.00 2.12 H new ATOM 0 HB2 ASP A 21 2.231 -26.713 -12.892 1.00 45.55 H new ATOM 0 HB3 ASP A 21 0.588 -26.746 -13.502 1.00 45.55 H new ATOM 284 N SER A 22 0.611 -26.713 -16.843 1.00 42.41 N ATOM 285 CA SER A 22 -0.509 -26.523 -17.757 1.00 15.34 C ATOM 286 C SER A 22 -0.393 -25.190 -18.489 1.00 51.44 C ATOM 287 O SER A 22 -1.377 -24.667 -19.010 1.00 14.51 O ATOM 288 CB SER A 22 -1.834 -26.584 -16.993 1.00 4.34 C ATOM 289 OG SER A 22 -2.937 -26.575 -17.882 1.00 45.42 O ATOM 0 H SER A 22 1.179 -27.538 -17.038 1.00 42.41 H new ATOM 0 HA SER A 22 -0.485 -27.326 -18.494 1.00 15.34 H new ATOM 0 HB2 SER A 22 -1.863 -27.486 -16.381 1.00 4.34 H new ATOM 0 HB3 SER A 22 -1.904 -25.735 -16.313 1.00 4.34 H new ATOM 0 HG SER A 22 -2.785 -25.909 -18.585 1.00 45.42 H new ATOM 295 N GLY A 23 0.819 -24.645 -18.525 1.00 44.04 N ATOM 296 CA GLY A 23 1.044 -23.378 -19.196 1.00 52.22 C ATOM 297 C GLY A 23 0.245 -22.246 -18.581 1.00 35.43 C ATOM 298 O GLY A 23 0.022 -21.218 -19.218 1.00 10.40 O ATOM 0 H GLY A 23 1.650 -25.059 -18.101 1.00 44.04 H new ATOM 0 HA2 GLY A 23 2.105 -23.133 -19.156 1.00 52.22 H new ATOM 0 HA3 GLY A 23 0.779 -23.476 -20.249 1.00 52.22 H new ATOM 302 N GLU A 24 -0.189 -22.438 -17.339 1.00 14.32 N ATOM 303 CA GLU A 24 -0.971 -21.425 -16.639 1.00 2.11 C ATOM 304 C GLU A 24 -0.080 -20.582 -15.730 1.00 72.24 C ATOM 305 O GLU A 24 0.667 -21.113 -14.908 1.00 72.30 O ATOM 306 CB GLU A 24 -2.080 -22.083 -15.816 1.00 30.32 C ATOM 307 CG GLU A 24 -3.251 -21.160 -15.523 1.00 43.13 C ATOM 308 CD GLU A 24 -4.237 -21.761 -14.541 1.00 24.34 C ATOM 309 OE1 GLU A 24 -3.817 -22.605 -13.721 1.00 64.33 O ATOM 310 OE2 GLU A 24 -5.427 -21.389 -14.591 1.00 13.54 O ATOM 0 H GLU A 24 -0.013 -23.284 -16.798 1.00 14.32 H new ATOM 0 HA GLU A 24 -1.422 -20.771 -17.385 1.00 2.11 H new ATOM 0 HB2 GLU A 24 -2.445 -22.960 -16.350 1.00 30.32 H new ATOM 0 HB3 GLU A 24 -1.661 -22.435 -14.873 1.00 30.32 H new ATOM 0 HG2 GLU A 24 -2.875 -20.218 -15.124 1.00 43.13 H new ATOM 0 HG3 GLU A 24 -3.768 -20.928 -16.454 1.00 43.13 H new ATOM 317 N CYS A 25 -0.165 -19.265 -15.885 1.00 64.24 N ATOM 318 CA CYS A 25 0.633 -18.347 -15.081 1.00 62.43 C ATOM 319 C CYS A 25 -0.233 -17.639 -14.044 1.00 32.54 C ATOM 320 O CYS A 25 -1.459 -17.611 -14.157 1.00 40.54 O ATOM 321 CB CYS A 25 1.320 -17.315 -15.978 1.00 72.31 C ATOM 322 SG CYS A 25 3.040 -17.733 -16.410 1.00 54.31 S ATOM 0 H CYS A 25 -0.779 -18.809 -16.560 1.00 64.24 H new ATOM 0 HA CYS A 25 1.393 -18.928 -14.559 1.00 62.43 H new ATOM 0 HB2 CYS A 25 0.742 -17.205 -16.896 1.00 72.31 H new ATOM 0 HB3 CYS A 25 1.308 -16.347 -15.476 1.00 72.31 H new ATOM 327 N CYS A 26 0.412 -17.069 -13.032 1.00 24.32 N ATOM 328 CA CYS A 26 -0.297 -16.361 -11.973 1.00 71.31 C ATOM 329 C CYS A 26 -1.205 -15.282 -12.555 1.00 12.42 C ATOM 330 O CYS A 26 -1.103 -14.940 -13.733 1.00 0.25 O ATOM 331 CB CYS A 26 0.698 -15.734 -10.995 1.00 50.40 C ATOM 332 SG CYS A 26 0.223 -15.898 -9.244 1.00 5.11 S ATOM 0 H CYS A 26 1.426 -17.084 -12.923 1.00 24.32 H new ATOM 0 HA CYS A 26 -0.915 -17.082 -11.438 1.00 71.31 H new ATOM 0 HB2 CYS A 26 1.674 -16.196 -11.140 1.00 50.40 H new ATOM 0 HB3 CYS A 26 0.808 -14.676 -11.233 1.00 50.40 H new ATOM 337 N GLN A 27 -2.092 -14.750 -11.720 1.00 53.41 N ATOM 338 CA GLN A 27 -3.018 -13.709 -12.152 1.00 33.32 C ATOM 339 C GLN A 27 -2.264 -12.493 -12.679 1.00 23.24 C ATOM 340 O GLN A 27 -2.349 -12.160 -13.861 1.00 32.02 O ATOM 341 CB GLN A 27 -3.930 -13.297 -10.995 1.00 12.20 C ATOM 342 CG GLN A 27 -4.570 -14.473 -10.275 1.00 62.12 C ATOM 343 CD GLN A 27 -5.330 -15.388 -11.214 1.00 73.53 C ATOM 344 OE1 GLN A 27 -4.735 -16.100 -12.024 1.00 22.24 O ATOM 345 NE2 GLN A 27 -6.654 -15.375 -11.111 1.00 71.03 N ATOM 0 H GLN A 27 -2.189 -15.022 -10.742 1.00 53.41 H new ATOM 0 HA GLN A 27 -3.628 -14.113 -12.960 1.00 33.32 H new ATOM 0 HB2 GLN A 27 -3.352 -12.714 -10.278 1.00 12.20 H new ATOM 0 HB3 GLN A 27 -4.715 -12.645 -11.377 1.00 12.20 H new ATOM 0 HG2 GLN A 27 -3.796 -15.045 -9.763 1.00 62.12 H new ATOM 0 HG3 GLN A 27 -5.249 -14.099 -9.509 1.00 62.12 H new ATOM 0 HE21 GLN A 27 -7.106 -14.770 -10.426 1.00 71.03 H new ATOM 0 HE22 GLN A 27 -7.219 -15.970 -11.717 1.00 71.03 H new ATOM 354 N LYS A 28 -1.525 -11.833 -11.794 1.00 3.33 N ATOM 355 CA LYS A 28 -0.754 -10.653 -12.168 1.00 65.34 C ATOM 356 C LYS A 28 0.473 -10.499 -11.275 1.00 11.33 C ATOM 357 O LYS A 28 0.610 -11.195 -10.269 1.00 42.32 O ATOM 358 CB LYS A 28 -1.625 -9.399 -12.078 1.00 11.31 C ATOM 359 CG LYS A 28 -2.874 -9.462 -12.940 1.00 62.03 C ATOM 360 CD LYS A 28 -3.700 -8.193 -12.819 1.00 15.13 C ATOM 361 CE LYS A 28 -5.186 -8.479 -12.974 1.00 14.44 C ATOM 362 NZ LYS A 28 -5.921 -7.310 -13.532 1.00 3.42 N ATOM 0 H LYS A 28 -1.444 -12.095 -10.812 1.00 3.33 H new ATOM 0 HA LYS A 28 -0.418 -10.781 -13.197 1.00 65.34 H new ATOM 0 HB2 LYS A 28 -1.918 -9.244 -11.040 1.00 11.31 H new ATOM 0 HB3 LYS A 28 -1.033 -8.533 -12.374 1.00 11.31 H new ATOM 0 HG2 LYS A 28 -2.591 -9.615 -13.981 1.00 62.03 H new ATOM 0 HG3 LYS A 28 -3.478 -10.320 -12.645 1.00 62.03 H new ATOM 0 HD2 LYS A 28 -3.517 -7.729 -11.850 1.00 15.13 H new ATOM 0 HD3 LYS A 28 -3.385 -7.478 -13.579 1.00 15.13 H new ATOM 0 HE2 LYS A 28 -5.324 -9.340 -13.628 1.00 14.44 H new ATOM 0 HE3 LYS A 28 -5.608 -8.744 -12.005 1.00 14.44 H new ATOM 0 HZ1 LYS A 28 -6.930 -7.545 -13.622 1.00 3.42 H new ATOM 0 HZ2 LYS A 28 -5.811 -6.495 -12.896 1.00 3.42 H new ATOM 0 HZ3 LYS A 28 -5.536 -7.073 -14.468 1.00 3.42 H new ATOM 376 N GLN A 29 1.360 -9.582 -11.648 1.00 53.30 N ATOM 377 CA GLN A 29 2.574 -9.336 -10.879 1.00 32.22 C ATOM 378 C GLN A 29 2.929 -7.853 -10.881 1.00 64.25 C ATOM 379 O GLN A 29 2.564 -7.119 -11.799 1.00 54.54 O ATOM 380 CB GLN A 29 3.736 -10.153 -11.447 1.00 2.45 C ATOM 381 CG GLN A 29 5.010 -10.050 -10.624 1.00 25.32 C ATOM 382 CD GLN A 29 5.966 -11.198 -10.883 1.00 44.24 C ATOM 383 OE1 GLN A 29 5.665 -12.111 -11.653 1.00 14.51 O ATOM 384 NE2 GLN A 29 7.128 -11.158 -10.241 1.00 40.22 N ATOM 0 H GLN A 29 1.261 -8.997 -12.478 1.00 53.30 H new ATOM 0 HA GLN A 29 2.391 -9.645 -9.850 1.00 32.22 H new ATOM 0 HB2 GLN A 29 3.437 -11.199 -11.510 1.00 2.45 H new ATOM 0 HB3 GLN A 29 3.942 -9.819 -12.464 1.00 2.45 H new ATOM 0 HG2 GLN A 29 5.509 -9.108 -10.851 1.00 25.32 H new ATOM 0 HG3 GLN A 29 4.753 -10.028 -9.565 1.00 25.32 H new ATOM 0 HE21 GLN A 29 7.337 -10.383 -9.612 1.00 40.22 H new ATOM 0 HE22 GLN A 29 7.812 -11.903 -10.377 1.00 40.22 H new ATOM 393 N TYR A 30 3.644 -7.419 -9.849 1.00 72.50 N ATOM 394 CA TYR A 30 4.046 -6.023 -9.731 1.00 23.12 C ATOM 395 C TYR A 30 5.359 -5.770 -10.466 1.00 71.42 C ATOM 396 O TYR A 30 6.441 -6.033 -9.939 1.00 34.32 O ATOM 397 CB TYR A 30 4.191 -5.635 -8.258 1.00 71.13 C ATOM 398 CG TYR A 30 4.126 -4.144 -8.016 1.00 34.12 C ATOM 399 CD1 TYR A 30 3.115 -3.373 -8.577 1.00 44.24 C ATOM 400 CD2 TYR A 30 5.074 -3.506 -7.226 1.00 64.42 C ATOM 401 CE1 TYR A 30 3.052 -2.010 -8.359 1.00 71.12 C ATOM 402 CE2 TYR A 30 5.018 -2.145 -7.001 1.00 51.44 C ATOM 403 CZ TYR A 30 4.005 -1.401 -7.570 1.00 41.22 C ATOM 404 OH TYR A 30 3.946 -0.044 -7.350 1.00 3.32 O ATOM 0 H TYR A 30 3.957 -8.014 -9.082 1.00 72.50 H new ATOM 0 HA TYR A 30 3.270 -5.408 -10.188 1.00 23.12 H new ATOM 0 HB2 TYR A 30 3.404 -6.123 -7.683 1.00 71.13 H new ATOM 0 HB3 TYR A 30 5.141 -6.015 -7.883 1.00 71.13 H new ATOM 0 HD1 TYR A 30 2.366 -3.847 -9.194 1.00 44.24 H new ATOM 0 HD2 TYR A 30 5.869 -4.085 -6.780 1.00 64.42 H new ATOM 0 HE1 TYR A 30 2.261 -1.425 -8.804 1.00 71.12 H new ATOM 0 HE2 TYR A 30 5.763 -1.666 -6.383 1.00 51.44 H new ATOM 0 HH TYR A 30 4.690 0.226 -6.772 1.00 3.32 H new ATOM 414 N LEU A 31 5.256 -5.258 -11.687 1.00 51.24 N ATOM 415 CA LEU A 31 6.434 -4.968 -12.497 1.00 40.33 C ATOM 416 C LEU A 31 6.417 -3.523 -12.985 1.00 2.40 C ATOM 417 O LEU A 31 5.400 -3.035 -13.477 1.00 74.10 O ATOM 418 CB LEU A 31 6.503 -5.920 -13.692 1.00 71.42 C ATOM 419 CG LEU A 31 6.689 -7.401 -13.360 1.00 64.30 C ATOM 420 CD1 LEU A 31 6.016 -8.273 -14.409 1.00 13.52 C ATOM 421 CD2 LEU A 31 8.169 -7.741 -13.252 1.00 33.34 C ATOM 0 H LEU A 31 4.369 -5.035 -12.138 1.00 51.24 H new ATOM 0 HA LEU A 31 7.317 -5.112 -11.874 1.00 40.33 H new ATOM 0 HB2 LEU A 31 5.586 -5.810 -14.272 1.00 71.42 H new ATOM 0 HB3 LEU A 31 7.326 -5.606 -14.334 1.00 71.42 H new ATOM 0 HG LEU A 31 6.219 -7.599 -12.397 1.00 64.30 H new ATOM 0 HD11 LEU A 31 6.159 -9.323 -14.155 1.00 13.52 H new ATOM 0 HD12 LEU A 31 4.950 -8.049 -14.439 1.00 13.52 H new ATOM 0 HD13 LEU A 31 6.456 -8.072 -15.386 1.00 13.52 H new ATOM 0 HD21 LEU A 31 8.283 -8.799 -13.015 1.00 33.34 H new ATOM 0 HD22 LEU A 31 8.662 -7.526 -14.200 1.00 33.34 H new ATOM 0 HD23 LEU A 31 8.623 -7.142 -12.463 1.00 33.34 H new ATOM 433 N TRP A 32 7.551 -2.844 -12.847 1.00 35.21 N ATOM 434 CA TRP A 32 7.666 -1.455 -13.276 1.00 5.14 C ATOM 435 C TRP A 32 6.670 -0.571 -12.534 1.00 34.32 C ATOM 436 O TRP A 32 6.064 0.325 -13.121 1.00 54.31 O ATOM 437 CB TRP A 32 7.440 -1.345 -14.784 1.00 45.43 C ATOM 438 CG TRP A 32 8.292 -0.298 -15.438 1.00 33.15 C ATOM 439 CD1 TRP A 32 9.653 -0.297 -15.542 1.00 24.03 C ATOM 440 CD2 TRP A 32 7.838 0.901 -16.075 1.00 34.21 C ATOM 441 NE1 TRP A 32 10.073 0.830 -16.205 1.00 42.55 N ATOM 442 CE2 TRP A 32 8.978 1.581 -16.544 1.00 5.01 C ATOM 443 CE3 TRP A 32 6.579 1.465 -16.297 1.00 35.20 C ATOM 444 CZ2 TRP A 32 8.895 2.796 -17.219 1.00 62.44 C ATOM 445 CZ3 TRP A 32 6.498 2.670 -16.967 1.00 54.53 C ATOM 446 CH2 TRP A 32 7.650 3.325 -17.423 1.00 32.01 C ATOM 0 H TRP A 32 8.403 -3.233 -12.442 1.00 35.21 H new ATOM 0 HA TRP A 32 8.673 -1.111 -13.041 1.00 5.14 H new ATOM 0 HB2 TRP A 32 7.645 -2.311 -15.246 1.00 45.43 H new ATOM 0 HB3 TRP A 32 6.390 -1.118 -14.971 1.00 45.43 H new ATOM 0 HD1 TRP A 32 10.304 -1.069 -15.159 1.00 24.03 H new ATOM 0 HE1 TRP A 32 11.043 1.069 -16.412 1.00 42.55 H new ATOM 0 HE3 TRP A 32 5.685 0.967 -15.951 1.00 35.20 H new ATOM 0 HZ2 TRP A 32 9.782 3.303 -17.569 1.00 62.44 H new ATOM 0 HZ3 TRP A 32 5.530 3.115 -17.143 1.00 54.53 H new ATOM 0 HH2 TRP A 32 7.553 4.265 -17.945 1.00 32.01 H new ATOM 457 N TYR A 33 6.504 -0.830 -11.241 1.00 43.54 N ATOM 458 CA TYR A 33 5.579 -0.058 -10.420 1.00 74.32 C ATOM 459 C TYR A 33 4.163 -0.127 -10.985 1.00 11.53 C ATOM 460 O TYR A 33 3.406 0.842 -10.914 1.00 71.14 O ATOM 461 CB TYR A 33 6.035 1.399 -10.332 1.00 12.01 C ATOM 462 CG TYR A 33 7.256 1.600 -9.463 1.00 71.31 C ATOM 463 CD1 TYR A 33 8.517 1.217 -9.904 1.00 52.11 C ATOM 464 CD2 TYR A 33 7.149 2.171 -8.201 1.00 72.21 C ATOM 465 CE1 TYR A 33 9.635 1.398 -9.114 1.00 23.24 C ATOM 466 CE2 TYR A 33 8.262 2.357 -7.404 1.00 71.24 C ATOM 467 CZ TYR A 33 9.503 1.968 -7.865 1.00 12.51 C ATOM 468 OH TYR A 33 10.614 2.151 -7.074 1.00 32.33 O ATOM 0 H TYR A 33 6.998 -1.568 -10.740 1.00 43.54 H new ATOM 0 HA TYR A 33 5.574 -0.490 -9.419 1.00 74.32 H new ATOM 0 HB2 TYR A 33 6.250 1.765 -11.336 1.00 12.01 H new ATOM 0 HB3 TYR A 33 5.217 2.004 -9.940 1.00 12.01 H new ATOM 0 HD1 TYR A 33 8.624 0.770 -10.881 1.00 52.11 H new ATOM 0 HD2 TYR A 33 6.179 2.475 -7.837 1.00 72.21 H new ATOM 0 HE1 TYR A 33 10.608 1.095 -9.472 1.00 23.24 H new ATOM 0 HE2 TYR A 33 8.161 2.804 -6.426 1.00 71.24 H new ATOM 0 HH TYR A 33 10.348 2.565 -6.227 1.00 32.33 H new ATOM 478 N LYS A 34 3.811 -1.279 -11.545 1.00 3.03 N ATOM 479 CA LYS A 34 2.487 -1.478 -12.121 1.00 14.35 C ATOM 480 C LYS A 34 2.123 -2.959 -12.151 1.00 42.20 C ATOM 481 O LYS A 34 2.993 -3.818 -12.297 1.00 52.22 O ATOM 482 CB LYS A 34 2.431 -0.899 -13.536 1.00 41.21 C ATOM 483 CG LYS A 34 1.100 -0.250 -13.876 1.00 64.22 C ATOM 484 CD LYS A 34 1.269 0.873 -14.886 1.00 4.05 C ATOM 485 CE LYS A 34 1.685 0.340 -16.248 1.00 44.10 C ATOM 486 NZ LYS A 34 0.656 -0.568 -16.826 1.00 42.43 N ATOM 0 H LYS A 34 4.426 -2.090 -11.612 1.00 3.03 H new ATOM 0 HA LYS A 34 1.764 -0.957 -11.493 1.00 14.35 H new ATOM 0 HB2 LYS A 34 3.225 -0.161 -13.649 1.00 41.21 H new ATOM 0 HB3 LYS A 34 2.631 -1.695 -14.253 1.00 41.21 H new ATOM 0 HG2 LYS A 34 0.420 -1.001 -14.277 1.00 64.22 H new ATOM 0 HG3 LYS A 34 0.643 0.142 -12.968 1.00 64.22 H new ATOM 0 HD2 LYS A 34 0.333 1.423 -14.980 1.00 4.05 H new ATOM 0 HD3 LYS A 34 2.018 1.578 -14.526 1.00 4.05 H new ATOM 0 HE2 LYS A 34 1.856 1.175 -16.928 1.00 44.10 H new ATOM 0 HE3 LYS A 34 2.630 -0.195 -16.156 1.00 44.10 H new ATOM 0 HZ1 LYS A 34 0.816 -0.667 -17.849 1.00 42.43 H new ATOM 0 HZ2 LYS A 34 0.723 -1.502 -16.373 1.00 42.43 H new ATOM 0 HZ3 LYS A 34 -0.291 -0.170 -16.660 1.00 42.43 H new ATOM 500 N TRP A 35 0.835 -3.250 -12.014 1.00 12.13 N ATOM 501 CA TRP A 35 0.357 -4.628 -12.027 1.00 40.13 C ATOM 502 C TRP A 35 0.134 -5.113 -13.456 1.00 12.45 C ATOM 503 O TRP A 35 -0.817 -4.699 -14.119 1.00 61.15 O ATOM 504 CB TRP A 35 -0.941 -4.747 -11.226 1.00 65.43 C ATOM 505 CG TRP A 35 -0.729 -4.711 -9.743 1.00 45.20 C ATOM 506 CD1 TRP A 35 -0.942 -3.649 -8.911 1.00 22.34 C ATOM 507 CD2 TRP A 35 -0.260 -5.783 -8.918 1.00 3.33 C ATOM 508 NE1 TRP A 35 -0.634 -3.997 -7.617 1.00 42.13 N ATOM 509 CE2 TRP A 35 -0.214 -5.300 -7.595 1.00 22.51 C ATOM 510 CE3 TRP A 35 0.124 -7.103 -9.167 1.00 33.12 C ATOM 511 CZ2 TRP A 35 0.201 -6.093 -6.528 1.00 62.01 C ATOM 512 CZ3 TRP A 35 0.536 -7.888 -8.107 1.00 33.31 C ATOM 513 CH2 TRP A 35 0.571 -7.382 -6.801 1.00 1.11 C ATOM 0 H TRP A 35 0.103 -2.551 -11.893 1.00 12.13 H new ATOM 0 HA TRP A 35 1.119 -5.255 -11.565 1.00 40.13 H new ATOM 0 HB2 TRP A 35 -1.610 -3.935 -11.510 1.00 65.43 H new ATOM 0 HB3 TRP A 35 -1.440 -5.679 -11.492 1.00 65.43 H new ATOM 0 HD1 TRP A 35 -1.300 -2.679 -9.223 1.00 22.34 H new ATOM 0 HE1 TRP A 35 -0.707 -3.384 -6.805 1.00 42.13 H new ATOM 0 HE3 TRP A 35 0.099 -7.503 -10.170 1.00 33.12 H new ATOM 0 HZ2 TRP A 35 0.230 -5.704 -5.521 1.00 62.01 H new ATOM 0 HZ3 TRP A 35 0.836 -8.909 -8.288 1.00 33.31 H new ATOM 0 HH2 TRP A 35 0.896 -8.022 -5.994 1.00 1.11 H new ATOM 524 N ARG A 36 1.015 -5.991 -13.922 1.00 60.03 N ATOM 525 CA ARG A 36 0.914 -6.531 -15.273 1.00 13.12 C ATOM 526 C ARG A 36 0.693 -8.040 -15.240 1.00 34.32 C ATOM 527 O ARG A 36 1.072 -8.727 -14.291 1.00 63.54 O ATOM 528 CB ARG A 36 2.178 -6.207 -16.071 1.00 23.35 C ATOM 529 CG ARG A 36 2.690 -4.793 -15.853 1.00 41.33 C ATOM 530 CD ARG A 36 3.838 -4.465 -16.796 1.00 13.45 C ATOM 531 NE ARG A 36 4.218 -3.056 -16.726 1.00 32.25 N ATOM 532 CZ ARG A 36 4.894 -2.429 -17.682 1.00 20.24 C ATOM 533 NH1 ARG A 36 5.262 -3.082 -18.775 1.00 61.22 N ATOM 534 NH2 ARG A 36 5.203 -1.146 -17.545 1.00 51.00 N ATOM 0 H ARG A 36 1.807 -6.344 -13.385 1.00 60.03 H new ATOM 0 HA ARG A 36 0.057 -6.066 -15.760 1.00 13.12 H new ATOM 0 HB2 ARG A 36 2.961 -6.914 -15.798 1.00 23.35 H new ATOM 0 HB3 ARG A 36 1.975 -6.351 -17.132 1.00 23.35 H new ATOM 0 HG2 ARG A 36 1.877 -4.083 -16.006 1.00 41.33 H new ATOM 0 HG3 ARG A 36 3.022 -4.680 -14.821 1.00 41.33 H new ATOM 0 HD2 ARG A 36 4.699 -5.086 -16.548 1.00 13.45 H new ATOM 0 HD3 ARG A 36 3.550 -4.713 -17.818 1.00 13.45 H new ATOM 0 HE ARG A 36 3.949 -2.525 -15.898 1.00 32.25 H new ATOM 0 HH11 ARG A 36 5.026 -4.068 -18.883 1.00 61.22 H new ATOM 0 HH12 ARG A 36 5.781 -2.598 -19.508 1.00 61.22 H new ATOM 0 HH21 ARG A 36 4.921 -0.640 -16.705 1.00 51.00 H new ATOM 0 HH22 ARG A 36 5.722 -0.665 -18.280 1.00 51.00 H new ATOM 548 N PRO A 37 0.063 -8.570 -16.299 1.00 42.23 N ATOM 549 CA PRO A 37 -0.223 -10.003 -16.415 1.00 43.25 C ATOM 550 C PRO A 37 1.040 -10.830 -16.629 1.00 22.55 C ATOM 551 O PRO A 37 2.135 -10.285 -16.775 1.00 30.13 O ATOM 552 CB PRO A 37 -1.130 -10.085 -17.646 1.00 3.02 C ATOM 553 CG PRO A 37 -0.781 -8.883 -18.454 1.00 71.34 C ATOM 554 CD PRO A 37 -0.417 -7.810 -17.466 1.00 33.22 C ATOM 0 HA PRO A 37 -0.675 -10.403 -15.508 1.00 43.25 H new ATOM 0 HB2 PRO A 37 -0.955 -11.003 -18.206 1.00 3.02 H new ATOM 0 HB3 PRO A 37 -2.183 -10.080 -17.363 1.00 3.02 H new ATOM 0 HG2 PRO A 37 0.051 -9.093 -19.126 1.00 71.34 H new ATOM 0 HG3 PRO A 37 -1.622 -8.573 -19.075 1.00 71.34 H new ATOM 0 HD2 PRO A 37 0.354 -7.147 -17.859 1.00 33.22 H new ATOM 0 HD3 PRO A 37 -1.275 -7.187 -17.215 1.00 33.22 H new ATOM 562 N LEU A 38 0.882 -12.149 -16.646 1.00 34.23 N ATOM 563 CA LEU A 38 2.010 -13.053 -16.842 1.00 31.01 C ATOM 564 C LEU A 38 1.655 -14.161 -17.828 1.00 51.14 C ATOM 565 O LEU A 38 0.512 -14.615 -17.883 1.00 12.33 O ATOM 566 CB LEU A 38 2.439 -13.662 -15.506 1.00 30.20 C ATOM 567 CG LEU A 38 3.139 -12.715 -14.530 1.00 72.34 C ATOM 568 CD1 LEU A 38 3.531 -13.452 -13.259 1.00 73.53 C ATOM 569 CD2 LEU A 38 4.361 -12.086 -15.182 1.00 42.34 C ATOM 0 H LEU A 38 -0.017 -12.616 -16.526 1.00 34.23 H new ATOM 0 HA LEU A 38 2.838 -12.477 -17.254 1.00 31.01 H new ATOM 0 HB2 LEU A 38 1.555 -14.069 -15.015 1.00 30.20 H new ATOM 0 HB3 LEU A 38 3.106 -14.500 -15.709 1.00 30.20 H new ATOM 0 HG LEU A 38 2.443 -11.919 -14.264 1.00 72.34 H new ATOM 0 HD11 LEU A 38 4.028 -12.762 -12.577 1.00 73.53 H new ATOM 0 HD12 LEU A 38 2.638 -13.854 -12.781 1.00 73.53 H new ATOM 0 HD13 LEU A 38 4.209 -14.269 -13.506 1.00 73.53 H new ATOM 0 HD21 LEU A 38 4.847 -11.415 -14.473 1.00 42.34 H new ATOM 0 HD22 LEU A 38 5.059 -12.869 -15.478 1.00 42.34 H new ATOM 0 HD23 LEU A 38 4.054 -11.522 -16.063 1.00 42.34 H new ATOM 581 N ASP A 39 2.642 -14.593 -18.605 1.00 24.22 N ATOM 582 CA ASP A 39 2.436 -15.651 -19.587 1.00 55.23 C ATOM 583 C ASP A 39 3.670 -16.540 -19.697 1.00 4.21 C ATOM 584 O ASP A 39 4.802 -16.065 -19.594 1.00 53.44 O ATOM 585 CB ASP A 39 2.102 -15.049 -20.953 1.00 61.13 C ATOM 586 CG ASP A 39 2.226 -16.059 -22.077 1.00 22.42 C ATOM 587 OD1 ASP A 39 3.329 -16.177 -22.650 1.00 5.44 O ATOM 588 OD2 ASP A 39 1.220 -16.732 -22.384 1.00 33.30 O ATOM 0 H ASP A 39 3.593 -14.227 -18.574 1.00 24.22 H new ATOM 0 HA ASP A 39 1.599 -16.264 -19.253 1.00 55.23 H new ATOM 0 HB2 ASP A 39 1.086 -14.654 -20.934 1.00 61.13 H new ATOM 0 HB3 ASP A 39 2.768 -14.208 -21.149 1.00 61.13 H new ATOM 593 N CYS A 40 3.446 -17.833 -19.905 1.00 14.14 N ATOM 594 CA CYS A 40 4.539 -18.790 -20.027 1.00 11.44 C ATOM 595 C CYS A 40 5.326 -18.555 -21.312 1.00 43.24 C ATOM 596 O CYS A 40 4.959 -19.052 -22.377 1.00 55.41 O ATOM 597 CB CYS A 40 3.997 -20.220 -20.001 1.00 65.31 C ATOM 598 SG CYS A 40 3.297 -20.722 -18.396 1.00 3.11 S ATOM 0 H CYS A 40 2.516 -18.243 -19.993 1.00 14.14 H new ATOM 0 HA CYS A 40 5.210 -18.648 -19.180 1.00 11.44 H new ATOM 0 HB2 CYS A 40 3.228 -20.320 -20.767 1.00 65.31 H new ATOM 0 HB3 CYS A 40 4.801 -20.907 -20.265 1.00 65.31 H new ATOM 603 N ARG A 41 6.411 -17.795 -21.205 1.00 2.21 N ATOM 604 CA ARG A 41 7.250 -17.493 -22.358 1.00 62.24 C ATOM 605 C ARG A 41 8.357 -18.533 -22.513 1.00 14.33 C ATOM 606 O ARG A 41 8.980 -18.942 -21.533 1.00 35.24 O ATOM 607 CB ARG A 41 7.862 -16.098 -22.220 1.00 23.11 C ATOM 608 CG ARG A 41 7.949 -15.338 -23.533 1.00 65.13 C ATOM 609 CD ARG A 41 8.972 -15.961 -24.471 1.00 31.33 C ATOM 610 NE ARG A 41 9.627 -14.961 -25.309 1.00 53.05 N ATOM 611 CZ ARG A 41 9.051 -14.396 -26.365 1.00 13.23 C ATOM 612 NH1 ARG A 41 7.815 -14.731 -26.708 1.00 54.30 N ATOM 613 NH2 ARG A 41 9.711 -13.493 -27.079 1.00 22.24 N ATOM 0 H ARG A 41 6.730 -17.377 -20.331 1.00 2.21 H new ATOM 0 HA ARG A 41 6.622 -17.520 -23.249 1.00 62.24 H new ATOM 0 HB2 ARG A 41 7.268 -15.518 -21.513 1.00 23.11 H new ATOM 0 HB3 ARG A 41 8.862 -16.190 -21.796 1.00 23.11 H new ATOM 0 HG2 ARG A 41 6.971 -15.328 -24.014 1.00 65.13 H new ATOM 0 HG3 ARG A 41 8.218 -14.300 -23.337 1.00 65.13 H new ATOM 0 HD2 ARG A 41 9.723 -16.492 -23.887 1.00 31.33 H new ATOM 0 HD3 ARG A 41 8.480 -16.699 -25.105 1.00 31.33 H new ATOM 0 HE ARG A 41 10.578 -14.681 -25.071 1.00 53.05 H new ATOM 0 HH11 ARG A 41 7.304 -15.424 -26.161 1.00 54.30 H new ATOM 0 HH12 ARG A 41 7.375 -14.296 -27.519 1.00 54.30 H new ATOM 0 HH21 ARG A 41 10.662 -13.232 -26.818 1.00 22.24 H new ATOM 0 HH22 ARG A 41 9.268 -13.060 -27.889 1.00 22.24 H new ATOM 627 N CYS A 42 8.595 -18.956 -23.749 1.00 63.04 N ATOM 628 CA CYS A 42 9.625 -19.948 -24.033 1.00 61.12 C ATOM 629 C CYS A 42 10.770 -19.331 -24.832 1.00 14.02 C ATOM 630 O CYS A 42 10.697 -19.217 -26.056 1.00 75.12 O ATOM 631 CB CYS A 42 9.028 -21.127 -24.804 1.00 62.13 C ATOM 632 SG CYS A 42 7.526 -21.826 -24.048 1.00 31.44 S ATOM 0 H CYS A 42 8.088 -18.627 -24.571 1.00 63.04 H new ATOM 0 HA CYS A 42 10.021 -20.306 -23.083 1.00 61.12 H new ATOM 0 HB2 CYS A 42 8.794 -20.803 -25.818 1.00 62.13 H new ATOM 0 HB3 CYS A 42 9.780 -21.912 -24.885 1.00 62.13 H new ATOM 758 N LYS A 51 13.631 -23.491 -21.934 1.00 71.35 N ATOM 759 CA LYS A 51 12.658 -23.664 -20.862 1.00 62.11 C ATOM 760 C LYS A 51 11.596 -22.570 -20.909 1.00 63.23 C ATOM 761 O LYS A 51 11.860 -21.454 -21.358 1.00 75.22 O ATOM 762 CB LYS A 51 13.360 -23.650 -19.502 1.00 72.31 C ATOM 763 CG LYS A 51 13.814 -22.268 -19.066 1.00 64.23 C ATOM 764 CD LYS A 51 14.469 -22.303 -17.695 1.00 50.04 C ATOM 765 CE LYS A 51 13.459 -22.623 -16.604 1.00 4.23 C ATOM 766 NZ LYS A 51 13.362 -24.087 -16.350 1.00 52.01 N ATOM 0 HA LYS A 51 12.168 -24.628 -21.002 1.00 62.11 H new ATOM 0 HB2 LYS A 51 12.684 -24.055 -18.749 1.00 72.31 H new ATOM 0 HB3 LYS A 51 14.225 -24.312 -19.542 1.00 72.31 H new ATOM 0 HG2 LYS A 51 14.517 -21.868 -19.796 1.00 64.23 H new ATOM 0 HG3 LYS A 51 12.958 -21.593 -19.044 1.00 64.23 H new ATOM 0 HD2 LYS A 51 15.263 -23.050 -17.688 1.00 50.04 H new ATOM 0 HD3 LYS A 51 14.936 -21.340 -17.489 1.00 50.04 H new ATOM 0 HE2 LYS A 51 13.744 -22.113 -15.684 1.00 4.23 H new ATOM 0 HE3 LYS A 51 12.480 -22.239 -16.891 1.00 4.23 H new ATOM 0 HZ1 LYS A 51 12.370 -24.388 -16.431 1.00 52.01 H new ATOM 0 HZ2 LYS A 51 13.938 -24.599 -17.048 1.00 52.01 H new ATOM 0 HZ3 LYS A 51 13.710 -24.297 -15.393 1.00 52.01 H new ATOM 780 N CYS A 52 10.396 -22.897 -20.442 1.00 11.51 N ATOM 781 CA CYS A 52 9.294 -21.942 -20.429 1.00 41.15 C ATOM 782 C CYS A 52 9.070 -21.388 -19.025 1.00 60.23 C ATOM 783 O CYS A 52 8.956 -22.143 -18.059 1.00 41.13 O ATOM 784 CB CYS A 52 8.012 -22.604 -20.939 1.00 44.01 C ATOM 785 SG CYS A 52 8.107 -23.177 -22.666 1.00 23.03 S ATOM 0 H CYS A 52 10.162 -23.816 -20.067 1.00 11.51 H new ATOM 0 HA CYS A 52 9.555 -21.115 -21.089 1.00 41.15 H new ATOM 0 HB2 CYS A 52 7.775 -23.453 -20.298 1.00 44.01 H new ATOM 0 HB3 CYS A 52 7.189 -21.896 -20.847 1.00 44.01 H new ATOM 790 N VAL A 53 9.008 -20.065 -18.920 1.00 54.51 N ATOM 791 CA VAL A 53 8.796 -19.409 -17.635 1.00 53.12 C ATOM 792 C VAL A 53 7.890 -18.191 -17.782 1.00 63.13 C ATOM 793 O VAL A 53 7.822 -17.580 -18.849 1.00 10.30 O ATOM 794 CB VAL A 53 10.130 -18.970 -17.003 1.00 14.35 C ATOM 795 CG1 VAL A 53 10.939 -20.182 -16.567 1.00 50.24 C ATOM 796 CG2 VAL A 53 10.923 -18.110 -17.975 1.00 54.02 C ATOM 0 H VAL A 53 9.102 -19.426 -19.709 1.00 54.51 H new ATOM 0 HA VAL A 53 8.316 -20.138 -16.983 1.00 53.12 H new ATOM 0 HB VAL A 53 9.913 -18.371 -16.118 1.00 14.35 H new ATOM 0 HG11 VAL A 53 11.878 -19.852 -16.123 1.00 50.24 H new ATOM 0 HG12 VAL A 53 10.371 -20.753 -15.833 1.00 50.24 H new ATOM 0 HG13 VAL A 53 11.148 -20.810 -17.433 1.00 50.24 H new ATOM 0 HG21 VAL A 53 11.862 -17.809 -17.512 1.00 54.02 H new ATOM 0 HG22 VAL A 53 11.131 -18.681 -18.880 1.00 54.02 H new ATOM 0 HG23 VAL A 53 10.344 -17.223 -18.231 1.00 54.02 H new ATOM 806 N CYS A 54 7.196 -17.843 -16.704 1.00 23.11 N ATOM 807 CA CYS A 54 6.294 -16.698 -16.711 1.00 41.13 C ATOM 808 C CYS A 54 7.065 -15.400 -16.936 1.00 14.01 C ATOM 809 O CYS A 54 7.945 -15.045 -16.152 1.00 31.02 O ATOM 810 CB CYS A 54 5.521 -16.623 -15.393 1.00 75.14 C ATOM 811 SG CYS A 54 4.465 -18.072 -15.068 1.00 2.24 S ATOM 0 H CYS A 54 7.241 -18.338 -15.813 1.00 23.11 H new ATOM 0 HA CYS A 54 5.588 -16.828 -17.531 1.00 41.13 H new ATOM 0 HB2 CYS A 54 6.231 -16.513 -14.573 1.00 75.14 H new ATOM 0 HB3 CYS A 54 4.899 -15.728 -15.399 1.00 75.14 H new ATOM 816 N ARG A 55 6.726 -14.696 -18.011 1.00 64.23 N ATOM 817 CA ARG A 55 7.386 -13.438 -18.340 1.00 23.41 C ATOM 818 C ARG A 55 6.365 -12.320 -18.521 1.00 53.42 C ATOM 819 O ARG A 55 5.208 -12.571 -18.859 1.00 52.44 O ATOM 820 CB ARG A 55 8.221 -13.593 -19.613 1.00 13.12 C ATOM 821 CG ARG A 55 9.328 -14.628 -19.494 1.00 13.55 C ATOM 822 CD ARG A 55 10.516 -14.084 -18.716 1.00 23.51 C ATOM 823 NE ARG A 55 11.749 -14.803 -19.027 1.00 72.44 N ATOM 824 CZ ARG A 55 12.963 -14.309 -18.810 1.00 74.45 C ATOM 825 NH1 ARG A 55 13.106 -13.101 -18.283 1.00 72.34 N ATOM 826 NH2 ARG A 55 14.036 -15.025 -19.120 1.00 45.44 N ATOM 0 H ARG A 55 5.998 -14.975 -18.669 1.00 64.23 H new ATOM 0 HA ARG A 55 8.044 -13.174 -17.512 1.00 23.41 H new ATOM 0 HB2 ARG A 55 7.563 -13.870 -20.437 1.00 13.12 H new ATOM 0 HB3 ARG A 55 8.662 -12.629 -19.867 1.00 13.12 H new ATOM 0 HG2 ARG A 55 8.943 -15.519 -18.997 1.00 13.55 H new ATOM 0 HG3 ARG A 55 9.652 -14.933 -20.489 1.00 13.55 H new ATOM 0 HD2 ARG A 55 10.646 -13.026 -18.945 1.00 23.51 H new ATOM 0 HD3 ARG A 55 10.314 -14.157 -17.647 1.00 23.51 H new ATOM 0 HE ARG A 55 11.674 -15.736 -19.433 1.00 72.44 H new ATOM 0 HH11 ARG A 55 12.283 -12.549 -18.043 1.00 72.34 H new ATOM 0 HH12 ARG A 55 14.039 -12.724 -18.117 1.00 72.34 H new ATOM 0 HH21 ARG A 55 13.929 -15.955 -19.525 1.00 45.44 H new ATOM 0 HH22 ARG A 55 14.968 -14.645 -18.953 1.00 45.44 H new ATOM 840 N ASP A 56 6.800 -11.085 -18.293 1.00 61.45 N ATOM 841 CA ASP A 56 5.924 -9.928 -18.432 1.00 41.20 C ATOM 842 C ASP A 56 5.617 -9.651 -19.901 1.00 22.35 C ATOM 843 O ASP A 56 6.526 -9.504 -20.718 1.00 55.04 O ATOM 844 CB ASP A 56 6.566 -8.696 -17.792 1.00 20.14 C ATOM 845 CG ASP A 56 7.776 -8.207 -18.563 1.00 2.04 C ATOM 846 OD1 ASP A 56 8.861 -8.805 -18.405 1.00 71.24 O ATOM 847 OD2 ASP A 56 7.639 -7.225 -19.323 1.00 31.43 O ATOM 0 H ASP A 56 7.754 -10.860 -18.011 1.00 61.45 H new ATOM 0 HA ASP A 56 4.988 -10.149 -17.919 1.00 41.20 H new ATOM 0 HB2 ASP A 56 5.829 -7.895 -17.733 1.00 20.14 H new ATOM 0 HB3 ASP A 56 6.862 -8.933 -16.770 1.00 20.14 H new ATOM 852 N VAL A 57 4.331 -9.583 -20.228 1.00 72.04 N ATOM 853 CA VAL A 57 3.904 -9.324 -21.598 1.00 73.22 C ATOM 854 C VAL A 57 3.494 -7.867 -21.780 1.00 62.02 C ATOM 855 O VAL A 57 3.391 -7.376 -22.904 1.00 64.12 O ATOM 856 CB VAL A 57 2.725 -10.231 -21.999 1.00 62.25 C ATOM 857 CG1 VAL A 57 3.176 -11.680 -22.099 1.00 64.35 C ATOM 858 CG2 VAL A 57 1.581 -10.088 -21.007 1.00 41.42 C ATOM 0 H VAL A 57 3.567 -9.704 -19.563 1.00 72.04 H new ATOM 0 HA VAL A 57 4.756 -9.542 -22.242 1.00 73.22 H new ATOM 0 HB VAL A 57 2.366 -9.918 -22.980 1.00 62.25 H new ATOM 0 HG11 VAL A 57 2.330 -12.306 -22.383 1.00 64.35 H new ATOM 0 HG12 VAL A 57 3.960 -11.766 -22.852 1.00 64.35 H new ATOM 0 HG13 VAL A 57 3.562 -12.008 -21.134 1.00 64.35 H new ATOM 0 HG21 VAL A 57 0.757 -10.736 -21.306 1.00 41.42 H new ATOM 0 HG22 VAL A 57 1.924 -10.373 -20.012 1.00 41.42 H new ATOM 0 HG23 VAL A 57 1.241 -9.053 -20.991 1.00 41.42 H new