USER MOD reduce.3.24.130724 H: found=0, std=0, add=264, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 204 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 5 SER OG : rot 3:sc= 0.773 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 GLN : amide:sc= -0.0589 K(o=-0.059,f=-1.3) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=-0.065) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 GLN : amide:sc= -0.557 K(o=-0.56,f=-1.7!) USER MOD Single : A 33 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.096) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 60 N SER A 5 -2.593 -4.134 -3.449 1.00 20.32 N ATOM 61 CA SER A 5 -1.450 -3.770 -4.278 1.00 22.51 C ATOM 62 C SER A 5 -0.255 -3.376 -3.415 1.00 71.24 C ATOM 63 O SER A 5 -0.346 -2.472 -2.584 1.00 63.21 O ATOM 64 CB SER A 5 -1.819 -2.618 -5.215 1.00 62.32 C ATOM 65 OG SER A 5 -3.087 -2.079 -4.885 1.00 71.21 O ATOM 0 HA SER A 5 -1.174 -4.640 -4.874 1.00 22.51 H new ATOM 0 HB2 SER A 5 -1.061 -1.837 -5.153 1.00 62.32 H new ATOM 0 HB3 SER A 5 -1.828 -2.972 -6.246 1.00 62.32 H new ATOM 0 HG SER A 5 -3.441 -2.536 -4.093 1.00 71.21 H new ATOM 70 N LYS A 6 0.864 -4.061 -3.617 1.00 42.33 N ATOM 71 CA LYS A 6 2.079 -3.784 -2.860 1.00 41.33 C ATOM 72 C LYS A 6 2.790 -2.548 -3.404 1.00 74.22 C ATOM 73 O LYS A 6 2.593 -2.165 -4.556 1.00 22.53 O ATOM 74 CB LYS A 6 3.021 -4.988 -2.907 1.00 31.14 C ATOM 75 CG LYS A 6 2.451 -6.233 -2.246 1.00 4.11 C ATOM 76 CD LYS A 6 2.080 -7.289 -3.273 1.00 23.03 C ATOM 77 CE LYS A 6 3.311 -7.998 -3.815 1.00 15.33 C ATOM 78 NZ LYS A 6 3.306 -8.063 -5.302 1.00 33.51 N ATOM 0 H LYS A 6 0.955 -4.813 -4.300 1.00 42.33 H new ATOM 0 HA LYS A 6 1.795 -3.593 -1.825 1.00 41.33 H new ATOM 0 HB2 LYS A 6 3.256 -5.214 -3.947 1.00 31.14 H new ATOM 0 HB3 LYS A 6 3.959 -4.724 -2.418 1.00 31.14 H new ATOM 0 HG2 LYS A 6 3.182 -6.643 -1.549 1.00 4.11 H new ATOM 0 HG3 LYS A 6 1.570 -5.966 -1.663 1.00 4.11 H new ATOM 0 HD2 LYS A 6 1.409 -8.019 -2.820 1.00 23.03 H new ATOM 0 HD3 LYS A 6 1.536 -6.823 -4.095 1.00 23.03 H new ATOM 0 HE2 LYS A 6 4.207 -7.478 -3.478 1.00 15.33 H new ATOM 0 HE3 LYS A 6 3.357 -9.008 -3.408 1.00 15.33 H new ATOM 0 HZ1 LYS A 6 4.162 -8.554 -5.631 1.00 33.51 H new ATOM 0 HZ2 LYS A 6 2.464 -8.582 -5.624 1.00 33.51 H new ATOM 0 HZ3 LYS A 6 3.289 -7.099 -5.692 1.00 33.51 H new ATOM 88 N GLU A 7 3.616 -1.929 -2.566 1.00 13.03 N ATOM 89 CA GLU A 7 4.356 -0.738 -2.964 1.00 43.23 C ATOM 90 C GLU A 7 3.404 0.412 -3.282 1.00 30.43 C ATOM 91 O GLU A 7 2.205 0.332 -3.015 1.00 32.01 O ATOM 92 CB GLU A 7 5.233 -1.038 -4.181 1.00 10.23 C ATOM 93 CG GLU A 7 6.680 -0.604 -4.010 1.00 71.22 C ATOM 94 CD GLU A 7 7.557 -1.023 -5.174 1.00 71.41 C ATOM 95 OE1 GLU A 7 7.002 -1.373 -6.237 1.00 4.22 O ATOM 96 OE2 GLU A 7 8.796 -1.001 -5.023 1.00 75.21 O ATOM 0 H GLU A 7 3.789 -2.233 -1.608 1.00 13.03 H new ATOM 0 HA GLU A 7 4.993 -0.442 -2.130 1.00 43.23 H new ATOM 0 HB2 GLU A 7 5.205 -2.109 -4.384 1.00 10.23 H new ATOM 0 HB3 GLU A 7 4.813 -0.537 -5.053 1.00 10.23 H new ATOM 0 HG2 GLU A 7 6.720 0.480 -3.902 1.00 71.22 H new ATOM 0 HG3 GLU A 7 7.077 -1.031 -3.089 1.00 71.22 H new ATOM 101 N TYR A 8 3.948 1.481 -3.853 1.00 30.30 N ATOM 102 CA TYR A 8 3.149 2.649 -4.205 1.00 53.21 C ATOM 103 C TYR A 8 1.923 2.246 -5.018 1.00 22.42 C ATOM 104 O TYR A 8 2.045 1.670 -6.100 1.00 10.31 O ATOM 105 CB TYR A 8 3.992 3.651 -4.994 1.00 21.03 C ATOM 106 CG TYR A 8 4.533 3.097 -6.294 1.00 73.55 C ATOM 107 CD1 TYR A 8 5.675 2.306 -6.312 1.00 31.32 C ATOM 108 CD2 TYR A 8 3.902 3.365 -7.502 1.00 74.42 C ATOM 109 CE1 TYR A 8 6.172 1.798 -7.497 1.00 52.30 C ATOM 110 CE2 TYR A 8 4.391 2.860 -8.691 1.00 74.51 C ATOM 111 CZ TYR A 8 5.526 2.077 -8.683 1.00 43.01 C ATOM 112 OH TYR A 8 6.018 1.574 -9.865 1.00 5.24 O ATOM 0 H TYR A 8 4.939 1.563 -4.082 1.00 30.30 H new ATOM 0 HA TYR A 8 2.811 3.118 -3.281 1.00 53.21 H new ATOM 0 HB2 TYR A 8 3.388 4.532 -5.208 1.00 21.03 H new ATOM 0 HB3 TYR A 8 4.826 3.979 -4.374 1.00 21.03 H new ATOM 0 HD1 TYR A 8 6.183 2.085 -5.385 1.00 31.32 H new ATOM 0 HD2 TYR A 8 3.014 3.979 -7.512 1.00 74.42 H new ATOM 0 HE1 TYR A 8 7.062 1.186 -7.494 1.00 52.30 H new ATOM 0 HE2 TYR A 8 3.887 3.077 -9.621 1.00 74.51 H new ATOM 0 HH TYR A 8 5.446 1.863 -10.607 1.00 5.24 H new ATOM 121 N GLU A 9 0.743 2.553 -4.491 1.00 74.21 N ATOM 122 CA GLU A 9 -0.505 2.223 -5.169 1.00 75.44 C ATOM 123 C GLU A 9 -1.704 2.779 -4.404 1.00 3.40 C ATOM 124 O GLU A 9 -2.792 2.204 -4.426 1.00 13.10 O ATOM 125 CB GLU A 9 -0.644 0.707 -5.319 1.00 32.54 C ATOM 126 CG GLU A 9 -1.167 0.276 -6.679 1.00 64.21 C ATOM 127 CD GLU A 9 -0.148 -0.519 -7.472 1.00 1.42 C ATOM 128 OE1 GLU A 9 0.432 -1.471 -6.908 1.00 23.12 O ATOM 129 OE2 GLU A 9 0.071 -0.188 -8.657 1.00 51.02 O ATOM 0 H GLU A 9 0.624 3.030 -3.597 1.00 74.21 H new ATOM 0 HA GLU A 9 -0.482 2.680 -6.158 1.00 75.44 H new ATOM 0 HB2 GLU A 9 0.327 0.243 -5.149 1.00 32.54 H new ATOM 0 HB3 GLU A 9 -1.316 0.334 -4.546 1.00 32.54 H new ATOM 0 HG2 GLU A 9 -2.066 -0.325 -6.544 1.00 64.21 H new ATOM 0 HG3 GLU A 9 -1.457 1.159 -7.249 1.00 64.21 H new ATOM 134 N THR A 10 -1.495 3.904 -3.726 1.00 1.10 N ATOM 135 CA THR A 10 -2.555 4.540 -2.954 1.00 32.13 C ATOM 136 C THR A 10 -3.236 3.537 -2.028 1.00 40.22 C ATOM 137 O THR A 10 -4.219 2.898 -2.403 1.00 44.44 O ATOM 138 CB THR A 10 -3.616 5.175 -3.872 1.00 62.13 C ATOM 139 OG1 THR A 10 -3.001 5.656 -5.072 1.00 11.54 O ATOM 140 CG2 THR A 10 -4.326 6.321 -3.166 1.00 1.13 C ATOM 0 H THR A 10 -0.600 4.393 -3.696 1.00 1.10 H new ATOM 0 HA THR A 10 -2.086 5.323 -2.358 1.00 32.13 H new ATOM 0 HB THR A 10 -4.352 4.411 -4.122 1.00 62.13 H new ATOM 0 HG1 THR A 10 -3.683 6.057 -5.651 1.00 11.54 H new ATOM 0 HG21 THR A 10 -5.071 6.754 -3.834 1.00 1.13 H new ATOM 0 HG22 THR A 10 -4.818 5.946 -2.268 1.00 1.13 H new ATOM 0 HG23 THR A 10 -3.599 7.085 -2.890 1.00 1.13 H new ATOM 148 N CYS A 11 -2.707 3.406 -0.816 1.00 52.00 N ATOM 149 CA CYS A 11 -3.264 2.481 0.165 1.00 53.23 C ATOM 150 C CYS A 11 -4.524 3.059 0.802 1.00 21.41 C ATOM 151 O CYS A 11 -4.592 3.241 2.018 1.00 32.11 O ATOM 152 CB CYS A 11 -2.229 2.171 1.248 1.00 15.13 C ATOM 153 SG CYS A 11 -1.565 3.645 2.088 1.00 34.32 S ATOM 0 H CYS A 11 -1.894 3.928 -0.489 1.00 52.00 H new ATOM 0 HA CYS A 11 -3.529 1.558 -0.351 1.00 53.23 H new ATOM 0 HB2 CYS A 11 -2.683 1.516 1.992 1.00 15.13 H new ATOM 0 HB3 CYS A 11 -1.403 1.619 0.799 1.00 15.13 H new ATOM 157 N VAL A 12 -5.522 3.344 -0.028 1.00 70.14 N ATOM 158 CA VAL A 12 -6.782 3.900 0.453 1.00 55.32 C ATOM 159 C VAL A 12 -7.635 2.828 1.123 1.00 20.24 C ATOM 160 O VAL A 12 -7.211 1.681 1.260 1.00 34.55 O ATOM 161 CB VAL A 12 -7.587 4.539 -0.693 1.00 61.52 C ATOM 162 CG1 VAL A 12 -6.870 5.770 -1.228 1.00 31.22 C ATOM 163 CG2 VAL A 12 -7.829 3.528 -1.803 1.00 22.41 C ATOM 0 H VAL A 12 -5.483 3.199 -1.037 1.00 70.14 H new ATOM 0 HA VAL A 12 -6.531 4.669 1.183 1.00 55.32 H new ATOM 0 HB VAL A 12 -8.555 4.853 -0.302 1.00 61.52 H new ATOM 0 HG11 VAL A 12 -7.454 6.208 -2.037 1.00 31.22 H new ATOM 0 HG12 VAL A 12 -6.754 6.500 -0.427 1.00 31.22 H new ATOM 0 HG13 VAL A 12 -5.887 5.484 -1.603 1.00 31.22 H new ATOM 0 HG21 VAL A 12 -8.399 3.997 -2.605 1.00 22.41 H new ATOM 0 HG22 VAL A 12 -6.873 3.181 -2.194 1.00 22.41 H new ATOM 0 HG23 VAL A 12 -8.389 2.680 -1.407 1.00 22.41 H new ATOM 173 N ARG A 13 -8.838 3.211 1.537 1.00 34.24 N ATOM 174 CA ARG A 13 -9.751 2.282 2.194 1.00 5.14 C ATOM 175 C ARG A 13 -9.908 1.004 1.374 1.00 71.25 C ATOM 176 O ARG A 13 -9.610 -0.097 1.834 1.00 74.51 O ATOM 177 CB ARG A 13 -11.116 2.938 2.403 1.00 63.15 C ATOM 178 CG ARG A 13 -11.357 3.404 3.829 1.00 41.34 C ATOM 179 CD ARG A 13 -12.638 4.216 3.942 1.00 32.45 C ATOM 180 NE ARG A 13 -12.375 5.651 3.997 1.00 33.40 N ATOM 181 CZ ARG A 13 -13.313 6.561 4.231 1.00 54.14 C ATOM 182 NH1 ARG A 13 -14.569 6.188 4.433 1.00 24.42 N ATOM 183 NH2 ARG A 13 -12.996 7.849 4.265 1.00 54.53 N ATOM 0 H ARG A 13 -9.204 4.157 1.430 1.00 34.24 H new ATOM 0 HA ARG A 13 -9.329 2.021 3.165 1.00 5.14 H new ATOM 0 HB2 ARG A 13 -11.206 3.791 1.731 1.00 63.15 H new ATOM 0 HB3 ARG A 13 -11.896 2.230 2.125 1.00 63.15 H new ATOM 0 HG2 ARG A 13 -11.414 2.540 4.491 1.00 41.34 H new ATOM 0 HG3 ARG A 13 -10.513 4.007 4.163 1.00 41.34 H new ATOM 0 HD2 ARG A 13 -13.281 3.998 3.089 1.00 32.45 H new ATOM 0 HD3 ARG A 13 -13.181 3.913 4.837 1.00 32.45 H new ATOM 0 HE ARG A 13 -11.418 5.972 3.847 1.00 33.40 H new ATOM 0 HH11 ARG A 13 -14.817 5.199 4.409 1.00 24.42 H new ATOM 0 HH12 ARG A 13 -15.287 6.890 4.613 1.00 24.42 H new ATOM 0 HH21 ARG A 13 -12.031 8.141 4.111 1.00 54.53 H new ATOM 0 HH22 ARG A 13 -13.717 8.547 4.445 1.00 54.53 H new ATOM 194 N PRO A 14 -10.389 1.153 0.131 1.00 43.33 N ATOM 195 CA PRO A 14 -10.597 0.023 -0.778 1.00 21.10 C ATOM 196 C PRO A 14 -9.284 -0.588 -1.254 1.00 40.24 C ATOM 197 O PRO A 14 -9.274 -1.631 -1.906 1.00 22.44 O ATOM 198 CB PRO A 14 -11.354 0.648 -1.953 1.00 3.01 C ATOM 199 CG PRO A 14 -10.967 2.086 -1.931 1.00 61.21 C ATOM 200 CD PRO A 14 -10.765 2.438 -0.483 1.00 72.04 C ATOM 0 HA PRO A 14 -11.132 -0.795 -0.295 1.00 21.10 H new ATOM 0 HB2 PRO A 14 -11.078 0.178 -2.897 1.00 3.01 H new ATOM 0 HB3 PRO A 14 -12.431 0.526 -1.840 1.00 3.01 H new ATOM 0 HG2 PRO A 14 -10.055 2.254 -2.504 1.00 61.21 H new ATOM 0 HG3 PRO A 14 -11.744 2.706 -2.379 1.00 61.21 H new ATOM 0 HD2 PRO A 14 -9.984 3.188 -0.357 1.00 72.04 H new ATOM 0 HD3 PRO A 14 -11.673 2.846 -0.038 1.00 72.04 H new ATOM 205 N ARG A 15 -8.177 0.069 -0.923 1.00 54.20 N ATOM 206 CA ARG A 15 -6.857 -0.410 -1.318 1.00 61.13 C ATOM 207 C ARG A 15 -6.020 -0.767 -0.093 1.00 33.01 C ATOM 208 O ARG A 15 -4.790 -0.742 -0.140 1.00 20.42 O ATOM 209 CB ARG A 15 -6.135 0.650 -2.151 1.00 51.32 C ATOM 210 CG ARG A 15 -5.157 0.070 -3.160 1.00 54.05 C ATOM 211 CD ARG A 15 -5.698 0.165 -4.578 1.00 13.41 C ATOM 212 NE ARG A 15 -5.946 1.547 -4.977 1.00 25.24 N ATOM 213 CZ ARG A 15 -6.476 1.890 -6.147 1.00 50.22 C ATOM 214 NH1 ARG A 15 -6.813 0.955 -7.026 1.00 54.14 N ATOM 215 NH2 ARG A 15 -6.672 3.169 -6.438 1.00 4.34 N ATOM 0 H ARG A 15 -8.168 0.934 -0.383 1.00 54.20 H new ATOM 0 HA ARG A 15 -6.989 -1.308 -1.921 1.00 61.13 H new ATOM 0 HB2 ARG A 15 -6.875 1.251 -2.679 1.00 51.32 H new ATOM 0 HB3 ARG A 15 -5.598 1.322 -1.482 1.00 51.32 H new ATOM 0 HG2 ARG A 15 -4.208 0.602 -3.095 1.00 54.05 H new ATOM 0 HG3 ARG A 15 -4.956 -0.973 -2.915 1.00 54.05 H new ATOM 0 HD2 ARG A 15 -4.988 -0.290 -5.268 1.00 13.41 H new ATOM 0 HD3 ARG A 15 -6.624 -0.405 -4.652 1.00 13.41 H new ATOM 0 HE ARG A 15 -5.699 2.290 -4.323 1.00 25.24 H new ATOM 0 HH11 ARG A 15 -6.666 -0.030 -6.805 1.00 54.14 H new ATOM 0 HH12 ARG A 15 -7.219 1.221 -7.923 1.00 54.14 H new ATOM 0 HH21 ARG A 15 -6.416 3.890 -5.764 1.00 4.34 H new ATOM 0 HH22 ARG A 15 -7.079 3.431 -7.336 1.00 4.34 H new ATOM 226 N LYS A 16 -6.695 -1.098 1.002 1.00 33.11 N ATOM 227 CA LYS A 16 -6.015 -1.462 2.240 1.00 42.43 C ATOM 228 C LYS A 16 -4.964 -2.538 1.987 1.00 71.55 C ATOM 229 O LYS A 16 -5.275 -3.616 1.480 1.00 4.24 O ATOM 230 CB LYS A 16 -7.027 -1.955 3.276 1.00 41.15 C ATOM 231 CG LYS A 16 -6.542 -1.824 4.710 1.00 20.41 C ATOM 232 CD LYS A 16 -7.563 -2.368 5.695 1.00 30.41 C ATOM 233 CE LYS A 16 -7.047 -2.304 7.125 1.00 21.03 C ATOM 234 NZ LYS A 16 -8.140 -2.499 8.118 1.00 2.31 N ATOM 0 H LYS A 16 -7.713 -1.122 1.058 1.00 33.11 H new ATOM 0 HA LYS A 16 -5.514 -0.574 2.625 1.00 42.43 H new ATOM 0 HB2 LYS A 16 -7.954 -1.393 3.162 1.00 41.15 H new ATOM 0 HB3 LYS A 16 -7.261 -3.000 3.074 1.00 41.15 H new ATOM 0 HG2 LYS A 16 -5.600 -2.360 4.827 1.00 20.41 H new ATOM 0 HG3 LYS A 16 -6.342 -0.776 4.933 1.00 20.41 H new ATOM 0 HD2 LYS A 16 -8.488 -1.797 5.615 1.00 30.41 H new ATOM 0 HD3 LYS A 16 -7.803 -3.400 5.439 1.00 30.41 H new ATOM 0 HE2 LYS A 16 -6.284 -3.068 7.270 1.00 21.03 H new ATOM 0 HE3 LYS A 16 -6.569 -1.339 7.296 1.00 21.03 H new ATOM 0 HZ1 LYS A 16 -7.748 -2.449 9.080 1.00 2.31 H new ATOM 0 HZ2 LYS A 16 -8.856 -1.755 7.996 1.00 2.31 H new ATOM 0 HZ3 LYS A 16 -8.580 -3.430 7.972 1.00 2.31 H new ATOM 244 N CYS A 17 -3.720 -2.241 2.347 1.00 44.13 N ATOM 245 CA CYS A 17 -2.624 -3.182 2.161 1.00 31.03 C ATOM 246 C CYS A 17 -2.866 -4.463 2.954 1.00 30.31 C ATOM 247 O CYS A 17 -2.724 -4.485 4.176 1.00 42.40 O ATOM 248 CB CYS A 17 -1.299 -2.547 2.590 1.00 74.22 C ATOM 249 SG CYS A 17 -0.506 -1.537 1.298 1.00 52.33 S ATOM 0 H CYS A 17 -3.446 -1.354 2.770 1.00 44.13 H new ATOM 0 HA CYS A 17 -2.572 -3.435 1.102 1.00 31.03 H new ATOM 0 HB2 CYS A 17 -1.474 -1.924 3.467 1.00 74.22 H new ATOM 0 HB3 CYS A 17 -0.611 -3.337 2.892 1.00 74.22 H new ATOM 253 N GLN A 18 -3.233 -5.528 2.248 1.00 0.34 N ATOM 254 CA GLN A 18 -3.496 -6.813 2.886 1.00 23.23 C ATOM 255 C GLN A 18 -2.342 -7.214 3.799 1.00 44.32 C ATOM 256 O GLN A 18 -2.509 -7.407 5.003 1.00 73.12 O ATOM 257 CB GLN A 18 -3.725 -7.894 1.829 1.00 2.24 C ATOM 258 CG GLN A 18 -5.192 -8.189 1.566 1.00 43.04 C ATOM 259 CD GLN A 18 -5.853 -8.928 2.713 1.00 71.23 C ATOM 260 OE1 GLN A 18 -5.200 -9.291 3.691 1.00 72.32 O ATOM 261 NE2 GLN A 18 -7.157 -9.154 2.599 1.00 1.10 N ATOM 0 H GLN A 18 -3.355 -5.527 1.235 1.00 0.34 H new ATOM 0 HA GLN A 18 -4.396 -6.711 3.492 1.00 23.23 H new ATOM 0 HB2 GLN A 18 -3.253 -7.584 0.897 1.00 2.24 H new ATOM 0 HB3 GLN A 18 -3.230 -8.812 2.147 1.00 2.24 H new ATOM 0 HG2 GLN A 18 -5.721 -7.253 1.389 1.00 43.04 H new ATOM 0 HG3 GLN A 18 -5.282 -8.783 0.656 1.00 43.04 H new ATOM 0 HE21 GLN A 18 -7.659 -8.835 1.770 1.00 1.10 H new ATOM 0 HE22 GLN A 18 -7.656 -9.646 3.340 1.00 1.10 H new ATOM 268 N PRO A 19 -1.141 -7.342 3.214 1.00 21.33 N ATOM 269 CA PRO A 19 0.064 -7.721 3.957 1.00 32.20 C ATOM 270 C PRO A 19 0.533 -6.620 4.902 1.00 24.14 C ATOM 271 O PRO A 19 0.045 -5.491 4.867 1.00 55.43 O ATOM 272 CB PRO A 19 1.100 -7.958 2.855 1.00 23.20 C ATOM 273 CG PRO A 19 0.634 -7.125 1.712 1.00 24.40 C ATOM 274 CD PRO A 19 -0.869 -7.127 1.784 1.00 24.44 C ATOM 0 HA PRO A 19 -0.106 -8.588 4.595 1.00 32.20 H new ATOM 0 HB2 PRO A 19 2.098 -7.662 3.179 1.00 23.20 H new ATOM 0 HB3 PRO A 19 1.153 -9.012 2.581 1.00 23.20 H new ATOM 0 HG2 PRO A 19 1.027 -6.111 1.783 1.00 24.40 H new ATOM 0 HG3 PRO A 19 0.980 -7.535 0.763 1.00 24.40 H new ATOM 0 HD2 PRO A 19 -1.289 -6.185 1.432 1.00 24.44 H new ATOM 0 HD3 PRO A 19 -1.300 -7.918 1.170 1.00 24.44 H new ATOM 279 N PRO A 20 1.504 -6.954 5.765 1.00 54.14 N ATOM 280 CA PRO A 20 2.061 -6.006 6.735 1.00 24.21 C ATOM 281 C PRO A 20 2.894 -4.917 6.068 1.00 70.52 C ATOM 282 O PRO A 20 4.114 -5.038 5.950 1.00 31.13 O ATOM 283 CB PRO A 20 2.943 -6.886 7.624 1.00 4.31 C ATOM 284 CG PRO A 20 3.312 -8.045 6.763 1.00 54.22 C ATOM 285 CD PRO A 20 2.132 -8.282 5.861 1.00 3.02 C ATOM 0 HA PRO A 20 1.281 -5.473 7.279 1.00 24.21 H new ATOM 0 HB2 PRO A 20 3.828 -6.346 7.962 1.00 4.31 H new ATOM 0 HB3 PRO A 20 2.407 -7.210 8.516 1.00 4.31 H new ATOM 0 HG2 PRO A 20 4.210 -7.830 6.183 1.00 54.22 H new ATOM 0 HG3 PRO A 20 3.526 -8.927 7.366 1.00 54.22 H new ATOM 0 HD2 PRO A 20 2.441 -8.652 4.883 1.00 3.02 H new ATOM 0 HD3 PRO A 20 1.448 -9.021 6.279 1.00 3.02 H new ATOM 290 N LEU A 21 2.228 -3.852 5.634 1.00 24.21 N ATOM 291 CA LEU A 21 2.908 -2.740 4.979 1.00 60.04 C ATOM 292 C LEU A 21 2.833 -1.478 5.832 1.00 12.43 C ATOM 293 O LEU A 21 2.255 -1.483 6.919 1.00 65.40 O ATOM 294 CB LEU A 21 2.289 -2.477 3.605 1.00 51.32 C ATOM 295 CG LEU A 21 2.859 -3.294 2.444 1.00 53.52 C ATOM 296 CD1 LEU A 21 4.216 -2.750 2.024 1.00 61.44 C ATOM 297 CD2 LEU A 21 2.968 -4.762 2.830 1.00 13.12 C ATOM 0 H LEU A 21 1.219 -3.735 5.724 1.00 24.21 H new ATOM 0 HA LEU A 21 3.956 -3.010 4.853 1.00 60.04 H new ATOM 0 HB2 LEU A 21 1.218 -2.671 3.668 1.00 51.32 H new ATOM 0 HB3 LEU A 21 2.408 -1.419 3.371 1.00 51.32 H new ATOM 0 HG LEU A 21 2.179 -3.210 1.596 1.00 53.52 H new ATOM 0 HD11 LEU A 21 4.606 -3.344 1.197 1.00 61.44 H new ATOM 0 HD12 LEU A 21 4.110 -1.712 1.707 1.00 61.44 H new ATOM 0 HD13 LEU A 21 4.906 -2.804 2.866 1.00 61.44 H new ATOM 0 HD21 LEU A 21 3.375 -5.329 1.993 1.00 13.12 H new ATOM 0 HD22 LEU A 21 3.627 -4.864 3.692 1.00 13.12 H new ATOM 0 HD23 LEU A 21 1.980 -5.146 3.082 1.00 13.12 H new ATOM 308 N LYS A 22 3.422 -0.397 5.333 1.00 4.51 N ATOM 309 CA LYS A 22 3.421 0.875 6.047 1.00 70.32 C ATOM 310 C LYS A 22 3.326 2.045 5.074 1.00 65.42 C ATOM 311 O LYS A 22 4.192 2.226 4.217 1.00 70.30 O ATOM 312 CB LYS A 22 4.686 1.007 6.897 1.00 12.41 C ATOM 313 CG LYS A 22 4.584 2.068 7.980 1.00 61.40 C ATOM 314 CD LYS A 22 5.901 2.800 8.170 1.00 71.21 C ATOM 315 CE LYS A 22 6.699 2.221 9.328 1.00 21.13 C ATOM 316 NZ LYS A 22 7.766 3.152 9.788 1.00 5.10 N ATOM 0 H LYS A 22 3.907 -0.376 4.436 1.00 4.51 H new ATOM 0 HA LYS A 22 2.548 0.896 6.699 1.00 70.32 H new ATOM 0 HB2 LYS A 22 4.903 0.045 7.362 1.00 12.41 H new ATOM 0 HB3 LYS A 22 5.528 1.244 6.246 1.00 12.41 H new ATOM 0 HG2 LYS A 22 3.804 2.783 7.718 1.00 61.40 H new ATOM 0 HG3 LYS A 22 4.287 1.602 8.920 1.00 61.40 H new ATOM 0 HD2 LYS A 22 6.489 2.737 7.254 1.00 71.21 H new ATOM 0 HD3 LYS A 22 5.708 3.857 8.353 1.00 71.21 H new ATOM 0 HE2 LYS A 22 6.027 2.001 10.158 1.00 21.13 H new ATOM 0 HE3 LYS A 22 7.149 1.276 9.022 1.00 21.13 H new ATOM 0 HZ1 LYS A 22 8.287 2.720 10.578 1.00 5.10 H new ATOM 0 HZ2 LYS A 22 8.422 3.343 9.004 1.00 5.10 H new ATOM 0 HZ3 LYS A 22 7.336 4.044 10.104 1.00 5.10 H new ATOM 326 N CYS A 23 2.270 2.839 5.212 1.00 23.40 N ATOM 327 CA CYS A 23 2.061 3.993 4.345 1.00 70.14 C ATOM 328 C CYS A 23 2.819 5.210 4.868 1.00 73.32 C ATOM 329 O CYS A 23 3.645 5.098 5.774 1.00 31.40 O ATOM 330 CB CYS A 23 0.569 4.315 4.238 1.00 12.43 C ATOM 331 SG CYS A 23 -0.456 2.914 3.684 1.00 13.11 S ATOM 0 H CYS A 23 1.545 2.705 5.917 1.00 23.40 H new ATOM 0 HA CYS A 23 2.444 3.746 3.355 1.00 70.14 H new ATOM 0 HB2 CYS A 23 0.210 4.652 5.211 1.00 12.43 H new ATOM 0 HB3 CYS A 23 0.436 5.145 3.544 1.00 12.43 H new ATOM 335 N ASN A 24 2.531 6.373 4.292 1.00 72.44 N ATOM 336 CA ASN A 24 3.184 7.610 4.701 1.00 4.20 C ATOM 337 C ASN A 24 2.155 8.697 4.999 1.00 44.10 C ATOM 338 O ASN A 24 1.896 9.022 6.157 1.00 35.20 O ATOM 339 CB ASN A 24 4.145 8.089 3.609 1.00 34.44 C ATOM 340 CG ASN A 24 5.398 7.238 3.531 1.00 5.34 C ATOM 341 OD1 ASN A 24 6.096 7.047 4.527 1.00 72.42 O ATOM 342 ND2 ASN A 24 5.691 6.724 2.341 1.00 74.53 N ATOM 0 H ASN A 24 1.850 6.484 3.541 1.00 72.44 H new ATOM 0 HA ASN A 24 3.748 7.409 5.612 1.00 4.20 H new ATOM 0 HB2 ASN A 24 3.635 8.070 2.646 1.00 34.44 H new ATOM 0 HB3 ASN A 24 4.424 9.125 3.802 1.00 34.44 H new ATOM 0 HD21 ASN A 24 6.523 6.145 2.226 1.00 74.53 H new ATOM 0 HD22 ASN A 24 5.084 6.908 1.542 1.00 74.53 H new ATOM 348 N LYS A 25 1.570 9.255 3.944 1.00 30.22 N ATOM 349 CA LYS A 25 0.567 10.303 4.091 1.00 30.12 C ATOM 350 C LYS A 25 -0.223 10.484 2.799 1.00 61.13 C ATOM 351 O LYS A 25 -1.433 10.707 2.826 1.00 72.42 O ATOM 352 CB LYS A 25 1.233 11.624 4.483 1.00 31.22 C ATOM 353 CG LYS A 25 2.500 11.923 3.698 1.00 71.24 C ATOM 354 CD LYS A 25 2.473 13.324 3.110 1.00 60.51 C ATOM 355 CE LYS A 25 1.811 13.341 1.741 1.00 74.33 C ATOM 356 NZ LYS A 25 1.752 14.714 1.170 1.00 42.21 N ATOM 0 H LYS A 25 1.773 8.999 2.978 1.00 30.22 H new ATOM 0 HA LYS A 25 -0.123 10.003 4.880 1.00 30.12 H new ATOM 0 HB2 LYS A 25 0.523 12.437 4.334 1.00 31.22 H new ATOM 0 HB3 LYS A 25 1.472 11.600 5.546 1.00 31.22 H new ATOM 0 HG2 LYS A 25 3.367 11.818 4.350 1.00 71.24 H new ATOM 0 HG3 LYS A 25 2.614 11.193 2.897 1.00 71.24 H new ATOM 0 HD2 LYS A 25 1.936 13.992 3.783 1.00 60.51 H new ATOM 0 HD3 LYS A 25 3.491 13.705 3.028 1.00 60.51 H new ATOM 0 HE2 LYS A 25 2.362 12.689 1.063 1.00 74.33 H new ATOM 0 HE3 LYS A 25 0.802 12.937 1.821 1.00 74.33 H new ATOM 0 HZ1 LYS A 25 1.294 14.683 0.237 1.00 42.21 H new ATOM 0 HZ2 LYS A 25 1.204 15.330 1.804 1.00 42.21 H new ATOM 0 HZ3 LYS A 25 2.716 15.090 1.070 1.00 42.21 H new ATOM 366 N ALA A 26 0.469 10.386 1.669 1.00 63.30 N ATOM 367 CA ALA A 26 -0.169 10.535 0.366 1.00 62.35 C ATOM 368 C ALA A 26 -0.619 9.186 -0.184 1.00 1.42 C ATOM 369 O ALA A 26 -0.851 9.041 -1.384 1.00 55.14 O ATOM 370 CB ALA A 26 0.777 11.217 -0.610 1.00 21.11 C ATOM 0 H ALA A 26 1.472 10.204 1.629 1.00 63.30 H new ATOM 0 HA ALA A 26 -1.054 11.158 0.492 1.00 62.35 H new ATOM 0 HB1 ALA A 26 0.288 11.322 -1.578 1.00 21.11 H new ATOM 0 HB2 ALA A 26 1.043 12.203 -0.230 1.00 21.11 H new ATOM 0 HB3 ALA A 26 1.679 10.616 -0.723 1.00 21.11 H new ATOM 376 N GLN A 27 -0.736 8.202 0.701 1.00 35.34 N ATOM 377 CA GLN A 27 -1.155 6.862 0.303 1.00 64.13 C ATOM 378 C GLN A 27 -0.142 6.236 -0.650 1.00 72.01 C ATOM 379 O GLN A 27 -0.185 6.469 -1.858 1.00 32.24 O ATOM 380 CB GLN A 27 -2.532 6.913 -0.360 1.00 24.10 C ATOM 381 CG GLN A 27 -3.563 7.698 0.435 1.00 53.24 C ATOM 382 CD GLN A 27 -4.120 8.879 -0.336 1.00 34.41 C ATOM 383 OE1 GLN A 27 -3.428 9.482 -1.156 1.00 25.33 O ATOM 384 NE2 GLN A 27 -5.378 9.215 -0.075 1.00 0.23 N ATOM 0 H GLN A 27 -0.547 8.306 1.698 1.00 35.34 H new ATOM 0 HA GLN A 27 -1.213 6.245 1.199 1.00 64.13 H new ATOM 0 HB2 GLN A 27 -2.433 7.359 -1.350 1.00 24.10 H new ATOM 0 HB3 GLN A 27 -2.895 5.895 -0.504 1.00 24.10 H new ATOM 0 HG2 GLN A 27 -4.381 7.035 0.717 1.00 53.24 H new ATOM 0 HG3 GLN A 27 -3.109 8.054 1.360 1.00 53.24 H new ATOM 0 HE21 GLN A 27 -5.915 8.687 0.613 1.00 0.23 H new ATOM 0 HE22 GLN A 27 -5.808 10.001 -0.563 1.00 0.23 H new ATOM 391 N ILE A 28 0.769 5.440 -0.097 1.00 65.23 N ATOM 392 CA ILE A 28 1.792 4.780 -0.898 1.00 61.12 C ATOM 393 C ILE A 28 2.013 3.345 -0.432 1.00 62.33 C ATOM 394 O ILE A 28 2.079 2.421 -1.242 1.00 22.43 O ATOM 395 CB ILE A 28 3.130 5.539 -0.838 1.00 0.42 C ATOM 396 CG1 ILE A 28 2.923 7.011 -1.202 1.00 10.11 C ATOM 397 CG2 ILE A 28 4.146 4.895 -1.770 1.00 51.31 C ATOM 398 CD1 ILE A 28 2.493 7.224 -2.636 1.00 5.05 C ATOM 0 H ILE A 28 0.819 5.237 0.901 1.00 65.23 H new ATOM 0 HA ILE A 28 1.433 4.774 -1.927 1.00 61.12 H new ATOM 0 HB ILE A 28 3.516 5.487 0.180 1.00 0.42 H new ATOM 0 HG12 ILE A 28 2.171 7.439 -0.538 1.00 10.11 H new ATOM 0 HG13 ILE A 28 3.851 7.555 -1.025 1.00 10.11 H new ATOM 0 HG21 ILE A 28 5.087 5.443 -1.717 1.00 51.31 H new ATOM 0 HG22 ILE A 28 4.311 3.860 -1.469 1.00 51.31 H new ATOM 0 HG23 ILE A 28 3.769 4.920 -2.792 1.00 51.31 H new ATOM 0 HD11 ILE A 28 2.365 8.290 -2.823 1.00 5.05 H new ATOM 0 HD12 ILE A 28 3.254 6.827 -3.307 1.00 5.05 H new ATOM 0 HD13 ILE A 28 1.549 6.709 -2.813 1.00 5.05 H new ATOM 409 N CYS A 29 2.125 3.165 0.880 1.00 2.43 N ATOM 410 CA CYS A 29 2.337 1.843 1.456 1.00 12.25 C ATOM 411 C CYS A 29 3.710 1.298 1.075 1.00 12.42 C ATOM 412 O CYS A 29 4.072 1.263 -0.102 1.00 55.32 O ATOM 413 CB CYS A 29 1.246 0.878 0.987 1.00 65.12 C ATOM 414 SG CYS A 29 0.324 0.084 2.342 1.00 32.22 S ATOM 0 H CYS A 29 2.072 3.919 1.565 1.00 2.43 H new ATOM 0 HA CYS A 29 2.290 1.935 2.541 1.00 12.25 H new ATOM 0 HB2 CYS A 29 0.544 1.420 0.353 1.00 65.12 H new ATOM 0 HB3 CYS A 29 1.701 0.104 0.369 1.00 65.12 H new ATOM 418 N VAL A 30 4.473 0.874 2.079 1.00 72.53 N ATOM 419 CA VAL A 30 5.805 0.329 1.850 1.00 64.04 C ATOM 420 C VAL A 30 6.318 -0.405 3.084 1.00 43.42 C ATOM 421 O VAL A 30 5.655 -0.434 4.122 1.00 11.34 O ATOM 422 CB VAL A 30 6.806 1.436 1.471 1.00 54.22 C ATOM 423 CG1 VAL A 30 6.955 1.528 -0.040 1.00 62.15 C ATOM 424 CG2 VAL A 30 6.369 2.772 2.054 1.00 33.31 C ATOM 0 H VAL A 30 4.190 0.898 3.059 1.00 72.53 H new ATOM 0 HA VAL A 30 5.722 -0.374 1.021 1.00 64.04 H new ATOM 0 HB VAL A 30 7.778 1.182 1.893 1.00 54.22 H new ATOM 0 HG11 VAL A 30 7.666 2.316 -0.288 1.00 62.15 H new ATOM 0 HG12 VAL A 30 7.317 0.576 -0.428 1.00 62.15 H new ATOM 0 HG13 VAL A 30 5.988 1.758 -0.488 1.00 62.15 H new ATOM 0 HG21 VAL A 30 7.088 3.543 1.776 1.00 33.31 H new ATOM 0 HG22 VAL A 30 5.386 3.035 1.664 1.00 33.31 H new ATOM 0 HG23 VAL A 30 6.320 2.696 3.140 1.00 33.31 H new ATOM 434 N ASP A 31 7.502 -0.995 2.965 1.00 20.35 N ATOM 435 CA ASP A 31 8.106 -1.729 4.072 1.00 61.11 C ATOM 436 C ASP A 31 9.433 -2.350 3.651 1.00 3.32 C ATOM 437 O ASP A 31 9.714 -2.534 2.466 1.00 52.25 O ATOM 438 CB ASP A 31 7.154 -2.817 4.570 1.00 34.11 C ATOM 439 CG ASP A 31 6.623 -2.530 5.961 1.00 64.22 C ATOM 440 OD1 ASP A 31 6.591 -1.344 6.350 1.00 53.33 O ATOM 441 OD2 ASP A 31 6.239 -3.491 6.659 1.00 15.25 O ATOM 0 H ASP A 31 8.063 -0.980 2.113 1.00 20.35 H new ATOM 0 HA ASP A 31 8.296 -1.025 4.882 1.00 61.11 H new ATOM 0 HB2 ASP A 31 6.318 -2.909 3.877 1.00 34.11 H new ATOM 0 HB3 ASP A 31 7.672 -3.776 4.573 1.00 34.11 H new ATOM 445 N PRO A 32 10.272 -2.682 4.644 1.00 11.25 N ATOM 446 CA PRO A 32 11.585 -3.287 4.402 1.00 23.13 C ATOM 447 C PRO A 32 11.477 -4.717 3.882 1.00 55.21 C ATOM 448 O PRO A 32 12.305 -5.165 3.089 1.00 53.11 O ATOM 449 CB PRO A 32 12.245 -3.268 5.783 1.00 3.05 C ATOM 450 CG PRO A 32 11.109 -3.264 6.745 1.00 61.23 C ATOM 451 CD PRO A 32 10.004 -2.492 6.079 1.00 25.20 C ATOM 0 HA PRO A 32 12.147 -2.749 3.639 1.00 23.13 H new ATOM 0 HB2 PRO A 32 12.884 -4.139 5.928 1.00 3.05 H new ATOM 0 HB3 PRO A 32 12.874 -2.387 5.909 1.00 3.05 H new ATOM 0 HG2 PRO A 32 10.790 -4.280 6.976 1.00 61.23 H new ATOM 0 HG3 PRO A 32 11.397 -2.798 7.687 1.00 61.23 H new ATOM 0 HD2 PRO A 32 9.022 -2.874 6.358 1.00 25.20 H new ATOM 0 HD3 PRO A 32 10.027 -1.438 6.356 1.00 25.20 H new ATOM 456 N LYS A 33 10.452 -5.431 4.336 1.00 52.35 N ATOM 457 CA LYS A 33 10.234 -6.810 3.917 1.00 44.32 C ATOM 458 C LYS A 33 10.174 -6.913 2.397 1.00 2.14 C ATOM 459 O LYS A 33 10.905 -7.696 1.788 1.00 24.23 O ATOM 460 CB LYS A 33 8.939 -7.350 4.526 1.00 33.13 C ATOM 461 CG LYS A 33 9.160 -8.214 5.757 1.00 22.52 C ATOM 462 CD LYS A 33 8.131 -9.328 5.848 1.00 52.10 C ATOM 463 CE LYS A 33 8.115 -9.959 7.232 1.00 73.40 C ATOM 464 NZ LYS A 33 9.454 -10.481 7.619 1.00 54.25 N ATOM 0 H LYS A 33 9.759 -5.076 4.995 1.00 52.35 H new ATOM 0 HA LYS A 33 11.073 -7.409 4.272 1.00 44.32 H new ATOM 0 HB2 LYS A 33 8.295 -6.512 4.792 1.00 33.13 H new ATOM 0 HB3 LYS A 33 8.409 -7.933 3.773 1.00 33.13 H new ATOM 0 HG2 LYS A 33 10.161 -8.644 5.726 1.00 22.52 H new ATOM 0 HG3 LYS A 33 9.107 -7.594 6.652 1.00 22.52 H new ATOM 0 HD2 LYS A 33 7.142 -8.932 5.616 1.00 52.10 H new ATOM 0 HD3 LYS A 33 8.352 -10.091 5.101 1.00 52.10 H new ATOM 0 HE2 LYS A 33 7.788 -9.221 7.964 1.00 73.40 H new ATOM 0 HE3 LYS A 33 7.389 -10.772 7.252 1.00 73.40 H new ATOM 0 HZ1 LYS A 33 9.374 -11.021 8.504 1.00 54.25 H new ATOM 0 HZ2 LYS A 33 9.815 -11.102 6.867 1.00 54.25 H new ATOM 0 HZ3 LYS A 33 10.110 -9.686 7.757 1.00 54.25 H new ATOM 474 N LYS A 34 9.301 -6.118 1.788 1.00 22.25 N ATOM 475 CA LYS A 34 9.148 -6.119 0.337 1.00 41.43 C ATOM 476 C LYS A 34 8.778 -4.728 -0.170 1.00 1.21 C ATOM 477 O LYS A 34 7.619 -4.323 -0.110 1.00 52.05 O ATOM 478 CB LYS A 34 8.078 -7.127 -0.083 1.00 21.30 C ATOM 479 CG LYS A 34 8.238 -7.627 -1.509 1.00 54.44 C ATOM 480 CD LYS A 34 8.823 -9.029 -1.546 1.00 11.13 C ATOM 481 CE LYS A 34 8.458 -9.751 -2.834 1.00 3.23 C ATOM 482 NZ LYS A 34 8.121 -11.181 -2.593 1.00 11.52 N ATOM 0 H LYS A 34 8.688 -5.465 2.276 1.00 22.25 H new ATOM 0 HA LYS A 34 10.102 -6.407 -0.104 1.00 41.43 H new ATOM 0 HB2 LYS A 34 8.106 -7.979 0.597 1.00 21.30 H new ATOM 0 HB3 LYS A 34 7.096 -6.667 0.023 1.00 21.30 H new ATOM 0 HG2 LYS A 34 7.269 -7.623 -2.008 1.00 54.44 H new ATOM 0 HG3 LYS A 34 8.885 -6.947 -2.064 1.00 54.44 H new ATOM 0 HD2 LYS A 34 9.908 -8.974 -1.453 1.00 11.13 H new ATOM 0 HD3 LYS A 34 8.458 -9.599 -0.692 1.00 11.13 H new ATOM 0 HE2 LYS A 34 7.609 -9.252 -3.302 1.00 3.23 H new ATOM 0 HE3 LYS A 34 9.291 -9.687 -3.534 1.00 3.23 H new ATOM 0 HZ1 LYS A 34 7.878 -11.637 -3.495 1.00 11.52 H new ATOM 0 HZ2 LYS A 34 8.939 -11.664 -2.170 1.00 11.52 H new ATOM 0 HZ3 LYS A 34 7.310 -11.242 -1.945 1.00 11.52 H new ATOM 492 N GLY A 35 9.773 -4.002 -0.673 1.00 31.30 N ATOM 493 CA GLY A 35 9.531 -2.666 -1.185 1.00 31.42 C ATOM 494 C GLY A 35 10.815 -1.922 -1.493 1.00 4.24 C ATOM 495 O GLY A 35 11.909 -2.428 -1.240 1.00 22.11 O ATOM 0 H GLY A 35 10.742 -4.316 -0.735 1.00 31.30 H new ATOM 0 HA2 GLY A 35 8.926 -2.731 -2.090 1.00 31.42 H new ATOM 0 HA3 GLY A 35 8.953 -2.100 -0.455 1.00 31.42 H new ATOM 499 N TRP A 36 10.683 -0.720 -2.042 1.00 3.13 N ATOM 500 CA TRP A 36 11.843 0.093 -2.387 1.00 5.41 C ATOM 501 C TRP A 36 12.805 -0.680 -3.283 1.00 31.54 C ATOM 502 O TRP A 36 13.569 -0.091 -4.047 1.00 52.35 O ATOM 503 CB TRP A 36 12.565 0.553 -1.119 1.00 24.45 C ATOM 504 CG TRP A 36 12.018 1.829 -0.555 1.00 53.42 C ATOM 505 CD1 TRP A 36 11.567 2.035 0.719 1.00 22.45 C ATOM 506 CD2 TRP A 36 11.865 3.075 -1.243 1.00 30.01 C ATOM 507 NE1 TRP A 36 11.142 3.333 0.862 1.00 30.41 N ATOM 508 CE2 TRP A 36 11.315 3.992 -0.326 1.00 53.23 C ATOM 509 CE3 TRP A 36 12.140 3.504 -2.543 1.00 45.44 C ATOM 510 CZ2 TRP A 36 11.035 5.311 -0.672 1.00 52.45 C ATOM 511 CZ3 TRP A 36 11.862 4.815 -2.884 1.00 21.54 C ATOM 512 CH2 TRP A 36 11.315 5.706 -1.951 1.00 3.00 C ATOM 0 H TRP A 36 9.785 -0.287 -2.258 1.00 3.13 H new ATOM 0 HA TRP A 36 11.491 0.968 -2.934 1.00 5.41 H new ATOM 0 HB2 TRP A 36 12.493 -0.230 -0.364 1.00 24.45 H new ATOM 0 HB3 TRP A 36 13.624 0.686 -1.340 1.00 24.45 H new ATOM 0 HD1 TRP A 36 11.548 1.287 1.498 1.00 22.45 H new ATOM 0 HE1 TRP A 36 10.759 3.740 1.715 1.00 30.41 H new ATOM 0 HE3 TRP A 36 12.562 2.825 -3.269 1.00 45.44 H new ATOM 0 HZ2 TRP A 36 10.611 5.999 0.045 1.00 52.45 H new ATOM 0 HZ3 TRP A 36 12.070 5.158 -3.887 1.00 21.54 H new ATOM 0 HH2 TRP A 36 11.111 6.724 -2.248 1.00 3.00 H new