USER MOD reduce.3.24.130724 H: found=0, std=0, add=350, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 346 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 48 CYS SG : rot 162:sc= 0.356 USER MOD Set 1.2: A 51 CYS SG : rot 131:sc= 0.00365 USER MOD Set 1.3: A 64 HIS : no HE2:sc= 0.0633 X(o=0.42,f=0.25) USER MOD Set 2.1: A 20 CYS SG : rot -177:sc= -1.41 USER MOD Set 2.2: A 23 CYS SG : rot 180:sc= 0.0163 USER MOD Set 2.3: A 36 HIS : no HE2:sc= -0.391 X(o=-1.8,f=-1.4) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.117) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 ASN : amide:sc= -2.2 K(o=-2.2,f=-0.49) USER MOD Single : A 35 SER OG : rot 70:sc= 0.0811 USER MOD Single : A 37 LYS NZ :NH3+ 161:sc= -0.0489 (180deg=-0.435) USER MOD Single : A 46 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 ASN : amide:sc= -0.0145 K(o=-0.015,f=-1.7!) USER MOD Single : A 54 GLN : amide:sc= -4.28! C(o=-4.3!,f=-1.6!) USER MOD Single : A 56 ASN : amide:sc= -0.0903 K(o=-0.09,f=-1) USER MOD Single : A 60 ASN : amide:sc= -0.036 K(o=-0.036,f=-1.8!) USER MOD Single : A 62 LYS NZ :NH3+ -161:sc= -0.165 (180deg=-0.67) USER MOD Single : A 63 THR OG1 : rot 75:sc= 0.172 USER MOD Single : A 65 THR OG1 : rot -27:sc= 0.667 USER MOD ----------------------------------------------------------------- ATOM 73 N LYS A 16 43.511 -10.891 16.844 1.00 1.00 N ATOM 74 CA LYS A 16 42.715 -10.385 15.714 1.00 1.00 C ATOM 75 C LYS A 16 43.579 -10.373 14.442 1.00 1.00 C ATOM 76 O LYS A 16 44.037 -9.315 14.008 1.00 1.00 O ATOM 77 CB LYS A 16 42.180 -8.954 15.996 1.00 1.00 C ATOM 78 CG LYS A 16 43.243 -8.105 16.747 1.00 1.00 C ATOM 79 CD LYS A 16 43.083 -8.262 18.285 1.00 1.00 C ATOM 80 CE LYS A 16 42.036 -7.277 18.827 1.00 1.00 C ATOM 81 NZ LYS A 16 41.957 -7.414 20.307 1.00 1.00 N ATOM 0 HA LYS A 16 41.859 -11.046 15.576 1.00 1.00 H new ATOM 0 HB2 LYS A 16 41.917 -8.468 15.057 1.00 1.00 H new ATOM 0 HB3 LYS A 16 41.268 -9.012 16.591 1.00 1.00 H new ATOM 0 HG2 LYS A 16 44.243 -8.417 16.447 1.00 1.00 H new ATOM 0 HG3 LYS A 16 43.139 -7.056 16.471 1.00 1.00 H new ATOM 0 HD2 LYS A 16 42.785 -9.283 18.522 1.00 1.00 H new ATOM 0 HD3 LYS A 16 44.041 -8.088 18.775 1.00 1.00 H new ATOM 0 HE2 LYS A 16 42.306 -6.256 18.558 1.00 1.00 H new ATOM 0 HE3 LYS A 16 41.063 -7.478 18.378 1.00 1.00 H new ATOM 0 HZ1 LYS A 16 41.249 -6.749 20.680 1.00 1.00 H new ATOM 0 HZ2 LYS A 16 41.681 -8.386 20.551 1.00 1.00 H new ATOM 0 HZ3 LYS A 16 42.885 -7.202 20.725 1.00 1.00 H new ATOM 95 N PRO A 17 43.799 -11.504 13.830 1.00 1.00 N ATOM 96 CA PRO A 17 44.616 -11.586 12.585 1.00 1.00 C ATOM 97 C PRO A 17 43.834 -11.122 11.354 1.00 1.00 C ATOM 98 O PRO A 17 44.415 -10.826 10.310 1.00 1.00 O ATOM 99 CB PRO A 17 45.004 -13.077 12.506 1.00 1.00 C ATOM 100 CG PRO A 17 43.895 -13.809 13.212 1.00 1.00 C ATOM 101 CD PRO A 17 43.305 -12.831 14.248 1.00 1.00 C ATOM 0 HA PRO A 17 45.486 -10.930 12.607 1.00 1.00 H new ATOM 0 HB2 PRO A 17 45.097 -13.406 11.471 1.00 1.00 H new ATOM 0 HB3 PRO A 17 45.965 -13.260 12.986 1.00 1.00 H new ATOM 0 HG2 PRO A 17 43.131 -14.129 12.504 1.00 1.00 H new ATOM 0 HG3 PRO A 17 44.274 -14.707 13.700 1.00 1.00 H new ATOM 0 HD2 PRO A 17 42.216 -12.866 14.251 1.00 1.00 H new ATOM 0 HD3 PRO A 17 43.634 -13.077 15.258 1.00 1.00 H new ATOM 109 N TYR A 18 42.512 -11.066 11.478 1.00 1.00 N ATOM 110 CA TYR A 18 41.653 -10.646 10.356 1.00 1.00 C ATOM 111 C TYR A 18 41.116 -9.239 10.577 1.00 1.00 C ATOM 112 O TYR A 18 40.293 -8.994 11.458 1.00 1.00 O ATOM 113 CB TYR A 18 40.486 -11.625 10.212 1.00 1.00 C ATOM 114 CG TYR A 18 41.018 -13.016 9.905 1.00 1.00 C ATOM 115 CD1 TYR A 18 41.473 -13.321 8.615 1.00 1.00 C ATOM 116 CD2 TYR A 18 41.052 -14.002 10.905 1.00 1.00 C ATOM 117 CE1 TYR A 18 41.961 -14.603 8.326 1.00 1.00 C ATOM 118 CE2 TYR A 18 41.542 -15.283 10.614 1.00 1.00 C ATOM 119 CZ TYR A 18 41.995 -15.583 9.325 1.00 1.00 C ATOM 120 OH TYR A 18 42.473 -16.846 9.040 1.00 1.00 O ATOM 0 H TYR A 18 42.007 -11.302 12.332 1.00 1.00 H new ATOM 0 HA TYR A 18 42.251 -10.646 9.445 1.00 1.00 H new ATOM 0 HB2 TYR A 18 39.900 -11.644 11.131 1.00 1.00 H new ATOM 0 HB3 TYR A 18 39.819 -11.296 9.415 1.00 1.00 H new ATOM 0 HD1 TYR A 18 41.448 -12.567 7.842 1.00 1.00 H new ATOM 0 HD2 TYR A 18 40.700 -13.773 11.900 1.00 1.00 H new ATOM 0 HE1 TYR A 18 42.311 -14.835 7.331 1.00 1.00 H new ATOM 0 HE2 TYR A 18 41.570 -16.038 11.385 1.00 1.00 H new ATOM 0 HH TYR A 18 42.428 -17.402 9.845 1.00 1.00 H new ATOM 130 N LYS A 19 41.585 -8.300 9.762 1.00 1.00 N ATOM 131 CA LYS A 19 41.151 -6.907 9.864 1.00 1.00 C ATOM 132 C LYS A 19 41.019 -6.306 8.474 1.00 1.00 C ATOM 133 O LYS A 19 41.822 -6.568 7.578 1.00 1.00 O ATOM 134 CB LYS A 19 42.152 -6.111 10.709 1.00 1.00 C ATOM 135 CG LYS A 19 43.566 -6.301 10.153 1.00 1.00 C ATOM 136 CD LYS A 19 44.592 -5.655 11.098 1.00 1.00 C ATOM 137 CE LYS A 19 46.002 -6.090 10.696 1.00 1.00 C ATOM 138 NZ LYS A 19 46.335 -5.523 9.359 1.00 1.00 N ATOM 0 H LYS A 19 42.266 -8.476 9.023 1.00 1.00 H new ATOM 0 HA LYS A 19 40.177 -6.864 10.352 1.00 1.00 H new ATOM 0 HB2 LYS A 19 41.888 -5.054 10.702 1.00 1.00 H new ATOM 0 HB3 LYS A 19 42.111 -6.443 11.746 1.00 1.00 H new ATOM 0 HG2 LYS A 19 43.782 -7.363 10.040 1.00 1.00 H new ATOM 0 HG3 LYS A 19 43.639 -5.853 9.162 1.00 1.00 H new ATOM 0 HD2 LYS A 19 44.509 -4.569 11.054 1.00 1.00 H new ATOM 0 HD3 LYS A 19 44.389 -5.949 12.128 1.00 1.00 H new ATOM 0 HE2 LYS A 19 46.724 -5.749 11.438 1.00 1.00 H new ATOM 0 HE3 LYS A 19 46.064 -7.178 10.667 1.00 1.00 H new ATOM 0 HZ1 LYS A 19 47.348 -5.658 9.167 1.00 1.00 H new ATOM 0 HZ2 LYS A 19 45.776 -6.007 8.628 1.00 1.00 H new ATOM 0 HZ3 LYS A 19 46.113 -4.507 9.348 1.00 1.00 H new ATOM 152 N CYS A 20 39.989 -5.489 8.282 1.00 1.00 N ATOM 153 CA CYS A 20 39.747 -4.878 6.988 1.00 1.00 C ATOM 154 C CYS A 20 40.838 -3.867 6.649 1.00 1.00 C ATOM 155 O CYS A 20 40.954 -2.820 7.286 1.00 1.00 O ATOM 156 CB CYS A 20 38.379 -4.189 7.005 1.00 1.00 C ATOM 157 SG CYS A 20 38.185 -3.150 5.536 1.00 1.00 S ATOM 0 H CYS A 20 39.314 -5.238 9.004 1.00 1.00 H new ATOM 0 HA CYS A 20 39.760 -5.655 6.224 1.00 1.00 H new ATOM 0 HB2 CYS A 20 37.587 -4.937 7.037 1.00 1.00 H new ATOM 0 HB3 CYS A 20 38.281 -3.582 7.905 1.00 1.00 H new ATOM 0 HG CYS A 20 37.050 -2.518 5.598 1.00 1.00 H new ATOM 162 N ASP A 21 41.636 -4.182 5.634 1.00 1.00 N ATOM 163 CA ASP A 21 42.707 -3.292 5.206 1.00 1.00 C ATOM 164 C ASP A 21 42.119 -2.004 4.635 1.00 1.00 C ATOM 165 O ASP A 21 42.695 -0.923 4.757 1.00 1.00 O ATOM 166 CB ASP A 21 43.603 -3.979 4.162 1.00 1.00 C ATOM 167 CG ASP A 21 42.778 -4.519 2.994 1.00 1.00 C ATOM 168 OD1 ASP A 21 41.606 -4.200 2.916 1.00 1.00 O ATOM 169 OD2 ASP A 21 43.339 -5.251 2.193 1.00 1.00 O ATOM 0 H ASP A 21 41.561 -5.044 5.094 1.00 1.00 H new ATOM 0 HA ASP A 21 43.321 -3.048 6.073 1.00 1.00 H new ATOM 0 HB2 ASP A 21 44.343 -3.270 3.791 1.00 1.00 H new ATOM 0 HB3 ASP A 21 44.152 -4.796 4.631 1.00 1.00 H new ATOM 174 N ARG A 22 40.957 -2.107 3.999 1.00 1.00 N ATOM 175 CA ARG A 22 40.299 -0.950 3.408 1.00 1.00 C ATOM 176 C ARG A 22 39.821 0.013 4.496 1.00 1.00 C ATOM 177 O ARG A 22 39.609 1.201 4.250 1.00 1.00 O ATOM 178 CB ARG A 22 39.102 -1.419 2.564 1.00 1.00 C ATOM 179 CG ARG A 22 38.561 -0.264 1.706 1.00 1.00 C ATOM 180 CD ARG A 22 39.585 0.165 0.624 1.00 1.00 C ATOM 181 NE ARG A 22 40.410 1.258 1.126 1.00 1.00 N ATOM 182 CZ ARG A 22 41.358 1.808 0.372 1.00 1.00 C ATOM 183 NH1 ARG A 22 41.565 1.367 -0.839 1.00 1.00 N ATOM 184 NH2 ARG A 22 42.083 2.784 0.843 1.00 1.00 N ATOM 0 H ARG A 22 40.451 -2.984 3.880 1.00 1.00 H new ATOM 0 HA ARG A 22 41.013 -0.425 2.773 1.00 1.00 H new ATOM 0 HB2 ARG A 22 39.405 -2.246 1.922 1.00 1.00 H new ATOM 0 HB3 ARG A 22 38.314 -1.794 3.217 1.00 1.00 H new ATOM 0 HG2 ARG A 22 37.630 -0.569 1.228 1.00 1.00 H new ATOM 0 HG3 ARG A 22 38.327 0.587 2.345 1.00 1.00 H new ATOM 0 HD2 ARG A 22 40.215 -0.682 0.351 1.00 1.00 H new ATOM 0 HD3 ARG A 22 39.062 0.478 -0.280 1.00 1.00 H new ATOM 0 HE ARG A 22 40.257 1.607 2.072 1.00 1.00 H new ATOM 0 HH11 ARG A 22 41.000 0.601 -1.206 1.00 1.00 H new ATOM 0 HH12 ARG A 22 42.292 1.788 -1.418 1.00 1.00 H new ATOM 0 HH21 ARG A 22 41.924 3.127 1.790 1.00 1.00 H new ATOM 0 HH22 ARG A 22 42.810 3.205 0.264 1.00 1.00 H new ATOM 198 N CYS A 23 39.654 -0.507 5.708 1.00 1.00 N ATOM 199 CA CYS A 23 39.200 0.297 6.848 1.00 1.00 C ATOM 200 C CYS A 23 40.167 0.143 8.008 1.00 1.00 C ATOM 201 O CYS A 23 41.218 -0.488 7.890 1.00 1.00 O ATOM 202 CB CYS A 23 37.799 -0.150 7.270 1.00 1.00 C ATOM 203 SG CYS A 23 36.638 0.163 5.918 1.00 1.00 S ATOM 0 H CYS A 23 39.826 -1.487 5.931 1.00 1.00 H new ATOM 0 HA CYS A 23 39.166 1.346 6.555 1.00 1.00 H new ATOM 0 HB2 CYS A 23 37.804 -1.210 7.522 1.00 1.00 H new ATOM 0 HB3 CYS A 23 37.487 0.389 8.165 1.00 1.00 H new ATOM 0 HG CYS A 23 35.447 -0.218 6.272 1.00 1.00 H new ATOM 208 N GLN A 24 39.827 0.729 9.151 1.00 1.00 N ATOM 209 CA GLN A 24 40.680 0.667 10.348 1.00 1.00 C ATOM 210 C GLN A 24 40.117 -0.306 11.386 1.00 1.00 C ATOM 211 O GLN A 24 40.702 -0.468 12.458 1.00 1.00 O ATOM 212 CB GLN A 24 40.801 2.066 10.967 1.00 1.00 C ATOM 213 CG GLN A 24 41.582 2.989 10.022 1.00 1.00 C ATOM 214 CD GLN A 24 41.658 4.400 10.605 1.00 1.00 C ATOM 215 OE1 GLN A 24 40.628 5.036 10.827 1.00 1.00 O ATOM 216 NE2 GLN A 24 42.823 4.927 10.869 1.00 1.00 N ATOM 0 H GLN A 24 38.964 1.256 9.281 1.00 1.00 H new ATOM 0 HA GLN A 24 41.663 0.307 10.045 1.00 1.00 H new ATOM 0 HB2 GLN A 24 39.809 2.478 11.154 1.00 1.00 H new ATOM 0 HB3 GLN A 24 41.307 2.005 11.930 1.00 1.00 H new ATOM 0 HG2 GLN A 24 42.587 2.597 9.868 1.00 1.00 H new ATOM 0 HG3 GLN A 24 41.097 3.017 9.046 1.00 1.00 H new ATOM 0 HE21 GLN A 24 43.676 4.398 10.684 1.00 1.00 H new ATOM 0 HE22 GLN A 24 42.881 5.867 11.260 1.00 1.00 H new ATOM 225 N ALA A 25 38.998 -0.955 11.079 1.00 1.00 N ATOM 226 CA ALA A 25 38.367 -1.904 11.995 1.00 1.00 C ATOM 227 C ALA A 25 39.221 -3.157 12.177 1.00 1.00 C ATOM 228 O ALA A 25 40.316 -3.273 11.628 1.00 1.00 O ATOM 229 CB ALA A 25 36.989 -2.302 11.458 1.00 1.00 C ATOM 0 H ALA A 25 38.504 -0.840 10.194 1.00 1.00 H new ATOM 0 HA ALA A 25 38.264 -1.417 12.965 1.00 1.00 H new ATOM 0 HB1 ALA A 25 36.522 -3.009 12.143 1.00 1.00 H new ATOM 0 HB2 ALA A 25 36.363 -1.414 11.370 1.00 1.00 H new ATOM 0 HB3 ALA A 25 37.101 -2.766 10.478 1.00 1.00 H new ATOM 235 N SER A 26 38.724 -4.108 12.961 1.00 1.00 N ATOM 236 CA SER A 26 39.443 -5.364 13.216 1.00 1.00 C ATOM 237 C SER A 26 38.462 -6.509 13.457 1.00 1.00 C ATOM 238 O SER A 26 37.316 -6.286 13.849 1.00 1.00 O ATOM 239 CB SER A 26 40.356 -5.202 14.433 1.00 1.00 C ATOM 240 OG SER A 26 39.595 -4.716 15.531 1.00 1.00 O ATOM 0 H SER A 26 37.824 -4.038 13.435 1.00 1.00 H new ATOM 0 HA SER A 26 40.045 -5.601 12.339 1.00 1.00 H new ATOM 0 HB2 SER A 26 40.814 -6.158 14.688 1.00 1.00 H new ATOM 0 HB3 SER A 26 41.167 -4.511 14.204 1.00 1.00 H new ATOM 0 HG SER A 26 40.177 -4.613 16.312 1.00 1.00 H new ATOM 246 N PHE A 27 38.905 -7.739 13.218 1.00 1.00 N ATOM 247 CA PHE A 27 38.044 -8.921 13.402 1.00 1.00 C ATOM 248 C PHE A 27 38.862 -10.161 13.756 1.00 1.00 C ATOM 249 O PHE A 27 40.032 -10.282 13.392 1.00 1.00 O ATOM 250 CB PHE A 27 37.249 -9.187 12.119 1.00 1.00 C ATOM 251 CG PHE A 27 36.307 -8.026 11.845 1.00 1.00 C ATOM 252 CD1 PHE A 27 36.751 -6.916 11.111 1.00 1.00 C ATOM 253 CD2 PHE A 27 34.988 -8.063 12.320 1.00 1.00 C ATOM 254 CE1 PHE A 27 35.880 -5.853 10.851 1.00 1.00 C ATOM 255 CE2 PHE A 27 34.118 -6.997 12.057 1.00 1.00 C ATOM 256 CZ PHE A 27 34.564 -5.893 11.321 1.00 1.00 C ATOM 0 H PHE A 27 39.850 -7.952 12.898 1.00 1.00 H new ATOM 0 HA PHE A 27 37.364 -8.713 14.228 1.00 1.00 H new ATOM 0 HB2 PHE A 27 37.931 -9.320 11.279 1.00 1.00 H new ATOM 0 HB3 PHE A 27 36.681 -10.112 12.218 1.00 1.00 H new ATOM 0 HD1 PHE A 27 37.767 -6.882 10.746 1.00 1.00 H new ATOM 0 HD2 PHE A 27 34.643 -8.914 12.889 1.00 1.00 H new ATOM 0 HE1 PHE A 27 36.225 -5.000 10.286 1.00 1.00 H new ATOM 0 HE2 PHE A 27 33.102 -7.027 12.422 1.00 1.00 H new ATOM 0 HZ PHE A 27 33.892 -5.073 11.116 1.00 1.00 H new ATOM 266 N ARG A 28 38.233 -11.087 14.471 1.00 1.00 N ATOM 267 CA ARG A 28 38.889 -12.333 14.882 1.00 1.00 C ATOM 268 C ARG A 28 38.577 -13.470 13.908 1.00 1.00 C ATOM 269 O ARG A 28 39.279 -14.479 13.873 1.00 1.00 O ATOM 270 CB ARG A 28 38.425 -12.711 16.293 1.00 1.00 C ATOM 271 CG ARG A 28 39.184 -13.951 16.772 1.00 1.00 C ATOM 272 CD ARG A 28 38.859 -14.230 18.237 1.00 1.00 C ATOM 273 NE ARG A 28 39.705 -15.314 18.723 1.00 1.00 N ATOM 274 CZ ARG A 28 39.652 -15.721 19.986 1.00 1.00 C ATOM 275 NH1 ARG A 28 38.828 -15.155 20.824 1.00 1.00 N ATOM 276 NH2 ARG A 28 40.428 -16.690 20.385 1.00 1.00 N ATOM 0 H ARG A 28 37.265 -11.002 14.782 1.00 1.00 H new ATOM 0 HA ARG A 28 39.967 -12.174 14.878 1.00 1.00 H new ATOM 0 HB2 ARG A 28 38.598 -11.880 16.977 1.00 1.00 H new ATOM 0 HB3 ARG A 28 37.353 -12.907 16.293 1.00 1.00 H new ATOM 0 HG2 ARG A 28 38.913 -14.812 16.161 1.00 1.00 H new ATOM 0 HG3 ARG A 28 40.257 -13.800 16.652 1.00 1.00 H new ATOM 0 HD2 ARG A 28 39.020 -13.332 18.834 1.00 1.00 H new ATOM 0 HD3 ARG A 28 37.808 -14.499 18.343 1.00 1.00 H new ATOM 0 HE ARG A 28 40.351 -15.769 18.079 1.00 1.00 H new ATOM 0 HH11 ARG A 28 38.222 -14.397 20.510 1.00 1.00 H new ATOM 0 HH12 ARG A 28 38.790 -15.470 21.793 1.00 1.00 H new ATOM 0 HH21 ARG A 28 41.072 -17.131 19.728 1.00 1.00 H new ATOM 0 HH22 ARG A 28 40.391 -17.007 21.354 1.00 1.00 H new ATOM 290 N TYR A 29 37.514 -13.310 13.126 1.00 1.00 N ATOM 291 CA TYR A 29 37.095 -14.343 12.158 1.00 1.00 C ATOM 292 C TYR A 29 37.152 -13.816 10.726 1.00 1.00 C ATOM 293 O TYR A 29 36.769 -12.679 10.448 1.00 1.00 O ATOM 294 CB TYR A 29 35.662 -14.783 12.484 1.00 1.00 C ATOM 295 CG TYR A 29 35.543 -15.055 13.975 1.00 1.00 C ATOM 296 CD1 TYR A 29 35.179 -14.018 14.846 1.00 1.00 C ATOM 297 CD2 TYR A 29 35.797 -16.337 14.485 1.00 1.00 C ATOM 298 CE1 TYR A 29 35.067 -14.260 16.220 1.00 1.00 C ATOM 299 CE2 TYR A 29 35.684 -16.578 15.862 1.00 1.00 C ATOM 300 CZ TYR A 29 35.318 -15.539 16.729 1.00 1.00 C ATOM 301 OH TYR A 29 35.205 -15.780 18.084 1.00 1.00 O ATOM 0 H TYR A 29 36.922 -12.480 13.136 1.00 1.00 H new ATOM 0 HA TYR A 29 37.779 -15.188 12.236 1.00 1.00 H new ATOM 0 HB2 TYR A 29 34.956 -14.008 12.187 1.00 1.00 H new ATOM 0 HB3 TYR A 29 35.408 -15.679 11.918 1.00 1.00 H new ATOM 0 HD1 TYR A 29 34.985 -13.030 14.456 1.00 1.00 H new ATOM 0 HD2 TYR A 29 36.079 -17.138 13.818 1.00 1.00 H new ATOM 0 HE1 TYR A 29 34.787 -13.459 16.888 1.00 1.00 H new ATOM 0 HE2 TYR A 29 35.879 -17.565 16.255 1.00 1.00 H new ATOM 0 HH TYR A 29 35.413 -16.720 18.267 1.00 1.00 H new ATOM 311 N LYS A 30 37.629 -14.652 9.810 1.00 1.00 N ATOM 312 CA LYS A 30 37.734 -14.278 8.404 1.00 1.00 C ATOM 313 C LYS A 30 36.353 -14.100 7.783 1.00 1.00 C ATOM 314 O LYS A 30 36.161 -13.244 6.919 1.00 1.00 O ATOM 315 CB LYS A 30 38.523 -15.342 7.636 1.00 1.00 C ATOM 316 CG LYS A 30 38.775 -14.871 6.197 1.00 1.00 C ATOM 317 CD LYS A 30 39.646 -15.900 5.471 1.00 1.00 C ATOM 318 CE LYS A 30 39.919 -15.435 4.038 1.00 1.00 C ATOM 319 NZ LYS A 30 40.787 -16.432 3.349 1.00 1.00 N ATOM 0 H LYS A 30 37.950 -15.598 10.017 1.00 1.00 H new ATOM 0 HA LYS A 30 38.261 -13.326 8.341 1.00 1.00 H new ATOM 0 HB2 LYS A 30 39.472 -15.534 8.136 1.00 1.00 H new ATOM 0 HB3 LYS A 30 37.971 -16.282 7.629 1.00 1.00 H new ATOM 0 HG2 LYS A 30 37.828 -14.745 5.673 1.00 1.00 H new ATOM 0 HG3 LYS A 30 39.268 -13.899 6.202 1.00 1.00 H new ATOM 0 HD2 LYS A 30 40.587 -16.034 6.005 1.00 1.00 H new ATOM 0 HD3 LYS A 30 39.146 -16.869 5.459 1.00 1.00 H new ATOM 0 HE2 LYS A 30 38.980 -15.319 3.497 1.00 1.00 H new ATOM 0 HE3 LYS A 30 40.404 -14.459 4.047 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 40.973 -16.117 2.376 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 41.687 -16.521 3.862 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 40.307 -17.354 3.328 1.00 1.00 H new ATOM 333 N GLY A 31 35.386 -14.906 8.209 1.00 1.00 N ATOM 334 CA GLY A 31 34.027 -14.830 7.687 1.00 1.00 C ATOM 335 C GLY A 31 33.389 -13.507 8.069 1.00 1.00 C ATOM 336 O GLY A 31 32.611 -12.933 7.308 1.00 1.00 O ATOM 0 H GLY A 31 35.521 -15.625 8.920 1.00 1.00 H new ATOM 0 HA2 GLY A 31 34.041 -14.935 6.602 1.00 1.00 H new ATOM 0 HA3 GLY A 31 33.433 -15.655 8.080 1.00 1.00 H new ATOM 340 N ASN A 32 33.728 -13.017 9.256 1.00 1.00 N ATOM 341 CA ASN A 32 33.192 -11.760 9.733 1.00 1.00 C ATOM 342 C ASN A 32 33.656 -10.647 8.811 1.00 1.00 C ATOM 343 O ASN A 32 32.909 -9.713 8.524 1.00 1.00 O ATOM 344 CB ASN A 32 33.661 -11.495 11.173 1.00 1.00 C ATOM 345 CG ASN A 32 32.875 -12.366 12.150 1.00 1.00 C ATOM 346 OD1 ASN A 32 32.852 -12.094 13.350 1.00 1.00 O ATOM 347 ND2 ASN A 32 32.230 -13.408 11.700 1.00 1.00 N ATOM 0 H ASN A 32 34.372 -13.475 9.901 1.00 1.00 H new ATOM 0 HA ASN A 32 32.103 -11.801 9.733 1.00 1.00 H new ATOM 0 HB2 ASN A 32 34.727 -11.707 11.261 1.00 1.00 H new ATOM 0 HB3 ASN A 32 33.524 -10.442 11.421 1.00 1.00 H new ATOM 0 HD21 ASN A 32 31.705 -14.000 12.344 1.00 1.00 H new ATOM 0 HD22 ASN A 32 32.251 -13.630 10.705 1.00 1.00 H new ATOM 354 N LEU A 33 34.900 -10.742 8.351 1.00 1.00 N ATOM 355 CA LEU A 33 35.460 -9.740 7.464 1.00 1.00 C ATOM 356 C LEU A 33 34.673 -9.705 6.167 1.00 1.00 C ATOM 357 O LEU A 33 34.372 -8.636 5.636 1.00 1.00 O ATOM 358 CB LEU A 33 36.944 -10.061 7.187 1.00 1.00 C ATOM 359 CG LEU A 33 37.753 -8.752 6.985 1.00 1.00 C ATOM 360 CD1 LEU A 33 37.144 -7.929 5.829 1.00 1.00 C ATOM 361 CD2 LEU A 33 37.763 -7.925 8.302 1.00 1.00 C ATOM 0 H LEU A 33 35.536 -11.505 8.581 1.00 1.00 H new ATOM 0 HA LEU A 33 35.396 -8.760 7.937 1.00 1.00 H new ATOM 0 HB2 LEU A 33 37.361 -10.629 8.019 1.00 1.00 H new ATOM 0 HB3 LEU A 33 37.027 -10.688 6.299 1.00 1.00 H new ATOM 0 HG LEU A 33 38.782 -9.002 6.727 1.00 1.00 H new ATOM 0 HD11 LEU A 33 37.717 -7.012 5.694 1.00 1.00 H new ATOM 0 HD12 LEU A 33 37.174 -8.515 4.910 1.00 1.00 H new ATOM 0 HD13 LEU A 33 36.110 -7.679 6.066 1.00 1.00 H new ATOM 0 HD21 LEU A 33 38.333 -7.008 8.152 1.00 1.00 H new ATOM 0 HD22 LEU A 33 36.740 -7.675 8.582 1.00 1.00 H new ATOM 0 HD23 LEU A 33 38.223 -8.512 9.097 1.00 1.00 H new ATOM 373 N ALA A 34 34.331 -10.880 5.647 1.00 1.00 N ATOM 374 CA ALA A 34 33.579 -10.961 4.416 1.00 1.00 C ATOM 375 C ALA A 34 32.250 -10.249 4.594 1.00 1.00 C ATOM 376 O ALA A 34 31.788 -9.537 3.703 1.00 1.00 O ATOM 377 CB ALA A 34 33.353 -12.424 4.043 1.00 1.00 C ATOM 0 H ALA A 34 34.565 -11.781 6.063 1.00 1.00 H new ATOM 0 HA ALA A 34 34.137 -10.481 3.612 1.00 1.00 H new ATOM 0 HB1 ALA A 34 32.785 -12.479 3.114 1.00 1.00 H new ATOM 0 HB2 ALA A 34 34.315 -12.918 3.910 1.00 1.00 H new ATOM 0 HB3 ALA A 34 32.797 -12.920 4.838 1.00 1.00 H new ATOM 383 N SER A 35 31.631 -10.437 5.755 1.00 1.00 N ATOM 384 CA SER A 35 30.358 -9.793 6.046 1.00 1.00 C ATOM 385 C SER A 35 30.535 -8.280 6.049 1.00 1.00 C ATOM 386 O SER A 35 29.718 -7.539 5.499 1.00 1.00 O ATOM 387 CB SER A 35 29.837 -10.252 7.407 1.00 1.00 C ATOM 388 OG SER A 35 29.649 -11.660 7.385 1.00 1.00 O ATOM 0 H SER A 35 31.989 -11.027 6.506 1.00 1.00 H new ATOM 0 HA SER A 35 29.637 -10.071 5.277 1.00 1.00 H new ATOM 0 HB2 SER A 35 30.544 -9.980 8.191 1.00 1.00 H new ATOM 0 HB3 SER A 35 28.897 -9.751 7.638 1.00 1.00 H new ATOM 0 HG SER A 35 30.521 -12.106 7.359 1.00 1.00 H new ATOM 394 N HIS A 36 31.614 -7.818 6.671 1.00 1.00 N ATOM 395 CA HIS A 36 31.916 -6.395 6.746 1.00 1.00 C ATOM 396 C HIS A 36 32.388 -5.870 5.388 1.00 1.00 C ATOM 397 O HIS A 36 32.105 -4.726 5.035 1.00 1.00 O ATOM 398 CB HIS A 36 32.996 -6.157 7.822 1.00 1.00 C ATOM 399 CG HIS A 36 33.606 -4.784 7.672 1.00 1.00 C ATOM 400 ND1 HIS A 36 33.136 -3.674 8.353 1.00 1.00 N ATOM 401 CD2 HIS A 36 34.647 -4.337 6.897 1.00 1.00 C ATOM 402 CE1 HIS A 36 33.889 -2.619 7.980 1.00 1.00 C ATOM 403 NE2 HIS A 36 34.826 -2.968 7.092 1.00 1.00 N ATOM 0 H HIS A 36 32.299 -8.415 7.134 1.00 1.00 H new ATOM 0 HA HIS A 36 31.011 -5.853 7.019 1.00 1.00 H new ATOM 0 HB2 HIS A 36 32.556 -6.259 8.814 1.00 1.00 H new ATOM 0 HB3 HIS A 36 33.773 -6.917 7.738 1.00 1.00 H new ATOM 0 HD1 HIS A 36 32.361 -3.657 9.016 1.00 1.00 H new ATOM 0 HD2 HIS A 36 35.238 -4.953 6.236 1.00 1.00 H new ATOM 0 HE1 HIS A 36 33.752 -1.615 8.353 1.00 1.00 H new ATOM 411 N LYS A 37 33.113 -6.694 4.638 1.00 1.00 N ATOM 412 CA LYS A 37 33.622 -6.278 3.337 1.00 1.00 C ATOM 413 C LYS A 37 32.480 -6.026 2.351 1.00 1.00 C ATOM 414 O LYS A 37 32.520 -5.084 1.560 1.00 1.00 O ATOM 415 CB LYS A 37 34.575 -7.343 2.783 1.00 1.00 C ATOM 416 CG LYS A 37 35.254 -6.826 1.511 1.00 1.00 C ATOM 417 CD LYS A 37 36.303 -7.838 1.043 1.00 1.00 C ATOM 418 CE LYS A 37 36.992 -7.314 -0.223 1.00 1.00 C ATOM 419 NZ LYS A 37 37.752 -6.073 0.097 1.00 1.00 N ATOM 0 H LYS A 37 33.360 -7.647 4.907 1.00 1.00 H new ATOM 0 HA LYS A 37 34.166 -5.342 3.467 1.00 1.00 H new ATOM 0 HB2 LYS A 37 35.327 -7.594 3.531 1.00 1.00 H new ATOM 0 HB3 LYS A 37 34.024 -8.258 2.565 1.00 1.00 H new ATOM 0 HG2 LYS A 37 34.512 -6.668 0.729 1.00 1.00 H new ATOM 0 HG3 LYS A 37 35.724 -5.862 1.704 1.00 1.00 H new ATOM 0 HD2 LYS A 37 37.040 -8.003 1.829 1.00 1.00 H new ATOM 0 HD3 LYS A 37 35.831 -8.800 0.841 1.00 1.00 H new ATOM 0 HE2 LYS A 37 37.666 -8.072 -0.622 1.00 1.00 H new ATOM 0 HE3 LYS A 37 36.250 -7.109 -0.994 1.00 1.00 H new ATOM 0 HZ1 LYS A 37 38.460 -5.899 -0.644 1.00 1.00 H new ATOM 0 HZ2 LYS A 37 37.096 -5.267 0.146 1.00 1.00 H new ATOM 0 HZ3 LYS A 37 38.231 -6.186 1.013 1.00 1.00 H new ATOM 552 N TYR A 46 42.426 -0.653 -5.992 1.00 1.00 N ATOM 553 CA TYR A 46 43.237 0.479 -5.514 1.00 1.00 C ATOM 554 C TYR A 46 43.106 1.677 -6.449 1.00 1.00 C ATOM 555 O TYR A 46 42.999 1.532 -7.666 1.00 1.00 O ATOM 556 CB TYR A 46 44.705 0.052 -5.424 1.00 1.00 C ATOM 557 CG TYR A 46 44.784 -1.267 -4.689 1.00 1.00 C ATOM 558 CD1 TYR A 46 44.847 -1.289 -3.289 1.00 1.00 C ATOM 559 CD2 TYR A 46 44.784 -2.468 -5.408 1.00 1.00 C ATOM 560 CE1 TYR A 46 44.910 -2.512 -2.611 1.00 1.00 C ATOM 561 CE2 TYR A 46 44.848 -3.691 -4.730 1.00 1.00 C ATOM 562 CZ TYR A 46 44.911 -3.713 -3.331 1.00 1.00 C ATOM 563 OH TYR A 46 44.975 -4.918 -2.662 1.00 1.00 O ATOM 0 HA TYR A 46 42.876 0.773 -4.528 1.00 1.00 H new ATOM 0 HB2 TYR A 46 45.132 -0.046 -6.422 1.00 1.00 H new ATOM 0 HB3 TYR A 46 45.288 0.811 -4.902 1.00 1.00 H new ATOM 0 HD1 TYR A 46 44.847 -0.363 -2.734 1.00 1.00 H new ATOM 0 HD2 TYR A 46 44.735 -2.451 -6.487 1.00 1.00 H new ATOM 0 HE1 TYR A 46 44.958 -2.529 -1.532 1.00 1.00 H new ATOM 0 HE2 TYR A 46 44.849 -4.617 -5.285 1.00 1.00 H new ATOM 0 HH TYR A 46 44.965 -5.653 -3.310 1.00 1.00 H new ATOM 573 N ARG A 47 43.120 2.872 -5.869 1.00 1.00 N ATOM 574 CA ARG A 47 43.010 4.117 -6.641 1.00 1.00 C ATOM 575 C ARG A 47 43.968 5.161 -6.075 1.00 1.00 C ATOM 576 O ARG A 47 44.135 5.278 -4.860 1.00 1.00 O ATOM 577 CB ARG A 47 41.568 4.638 -6.597 1.00 1.00 C ATOM 578 CG ARG A 47 41.431 5.879 -7.490 1.00 1.00 C ATOM 579 CD ARG A 47 39.982 6.376 -7.474 1.00 1.00 C ATOM 580 NE ARG A 47 39.107 5.420 -8.146 1.00 1.00 N ATOM 581 CZ ARG A 47 37.791 5.621 -8.213 1.00 1.00 C ATOM 582 NH1 ARG A 47 37.263 6.684 -7.669 1.00 1.00 N ATOM 583 NH2 ARG A 47 37.030 4.755 -8.823 1.00 1.00 N ATOM 0 H ARG A 47 43.207 3.011 -4.862 1.00 1.00 H new ATOM 0 HA ARG A 47 43.276 3.919 -7.679 1.00 1.00 H new ATOM 0 HB2 ARG A 47 40.881 3.861 -6.932 1.00 1.00 H new ATOM 0 HB3 ARG A 47 41.293 4.885 -5.572 1.00 1.00 H new ATOM 0 HG2 ARG A 47 42.098 6.666 -7.139 1.00 1.00 H new ATOM 0 HG3 ARG A 47 41.731 5.639 -8.510 1.00 1.00 H new ATOM 0 HD2 ARG A 47 39.652 6.520 -6.445 1.00 1.00 H new ATOM 0 HD3 ARG A 47 39.918 7.346 -7.968 1.00 1.00 H new ATOM 0 HE ARG A 47 39.509 4.585 -8.571 1.00 1.00 H new ATOM 0 HH11 ARG A 47 37.858 7.362 -7.192 1.00 1.00 H new ATOM 0 HH12 ARG A 47 36.256 6.837 -7.721 1.00 1.00 H new ATOM 0 HH21 ARG A 47 37.442 3.925 -9.248 1.00 1.00 H new ATOM 0 HH22 ARG A 47 36.023 4.908 -8.875 1.00 1.00 H new ATOM 597 N CYS A 48 44.604 5.932 -6.951 1.00 1.00 N ATOM 598 CA CYS A 48 45.554 6.961 -6.524 1.00 1.00 C ATOM 599 C CYS A 48 44.824 8.222 -6.056 1.00 1.00 C ATOM 600 O CYS A 48 44.207 8.939 -6.843 1.00 1.00 O ATOM 601 CB CYS A 48 46.490 7.299 -7.689 1.00 1.00 C ATOM 602 SG CYS A 48 47.505 8.736 -7.279 1.00 1.00 S ATOM 0 H CYS A 48 44.481 5.866 -7.961 1.00 1.00 H new ATOM 0 HA CYS A 48 46.133 6.577 -5.685 1.00 1.00 H new ATOM 0 HB2 CYS A 48 47.129 6.445 -7.911 1.00 1.00 H new ATOM 0 HB3 CYS A 48 45.906 7.502 -8.587 1.00 1.00 H new ATOM 0 HG CYS A 48 48.531 8.784 -8.075 1.00 1.00 H new ATOM 607 N ASN A 49 44.906 8.487 -4.756 1.00 1.00 N ATOM 608 CA ASN A 49 44.263 9.659 -4.167 1.00 1.00 C ATOM 609 C ASN A 49 44.889 10.952 -4.702 1.00 1.00 C ATOM 610 O ASN A 49 44.199 11.954 -4.892 1.00 1.00 O ATOM 611 CB ASN A 49 44.393 9.605 -2.637 1.00 1.00 C ATOM 612 CG ASN A 49 43.523 8.484 -2.073 1.00 1.00 C ATOM 613 OD1 ASN A 49 42.620 7.998 -2.752 1.00 1.00 O ATOM 614 ND2 ASN A 49 43.745 8.041 -0.864 1.00 1.00 N ATOM 0 H ASN A 49 45.412 7.905 -4.088 1.00 1.00 H new ATOM 0 HA ASN A 49 43.208 9.652 -4.442 1.00 1.00 H new ATOM 0 HB2 ASN A 49 45.434 9.442 -2.359 1.00 1.00 H new ATOM 0 HB3 ASN A 49 44.093 10.560 -2.205 1.00 1.00 H new ATOM 0 HD21 ASN A 49 43.169 7.291 -0.482 1.00 1.00 H new ATOM 0 HD22 ASN A 49 44.494 8.445 -0.302 1.00 1.00 H new ATOM 621 N ILE A 50 46.196 10.923 -4.939 1.00 1.00 N ATOM 622 CA ILE A 50 46.931 12.090 -5.430 1.00 1.00 C ATOM 623 C ILE A 50 46.444 12.502 -6.819 1.00 1.00 C ATOM 624 O ILE A 50 46.260 13.686 -7.102 1.00 1.00 O ATOM 625 CB ILE A 50 48.441 11.768 -5.476 1.00 1.00 C ATOM 626 CG1 ILE A 50 48.970 11.537 -4.038 1.00 1.00 C ATOM 627 CG2 ILE A 50 49.221 12.934 -6.127 1.00 1.00 C ATOM 628 CD1 ILE A 50 48.470 10.192 -3.467 1.00 1.00 C ATOM 0 H ILE A 50 46.776 10.096 -4.798 1.00 1.00 H new ATOM 0 HA ILE A 50 46.754 12.922 -4.748 1.00 1.00 H new ATOM 0 HB ILE A 50 48.587 10.867 -6.071 1.00 1.00 H new ATOM 0 HG12 ILE A 50 50.060 11.550 -4.042 1.00 1.00 H new ATOM 0 HG13 ILE A 50 48.644 12.353 -3.393 1.00 1.00 H new ATOM 0 HG21 ILE A 50 50.283 12.692 -6.152 1.00 1.00 H new ATOM 0 HG22 ILE A 50 48.860 13.090 -7.144 1.00 1.00 H new ATOM 0 HG23 ILE A 50 49.070 13.843 -5.545 1.00 1.00 H new ATOM 0 HD11 ILE A 50 48.858 10.059 -2.457 1.00 1.00 H new ATOM 0 HD12 ILE A 50 47.380 10.191 -3.440 1.00 1.00 H new ATOM 0 HD13 ILE A 50 48.818 9.376 -4.100 1.00 1.00 H new ATOM 640 N CYS A 51 46.239 11.527 -7.698 1.00 1.00 N ATOM 641 CA CYS A 51 45.783 11.793 -9.071 1.00 1.00 C ATOM 642 C CYS A 51 44.362 11.284 -9.268 1.00 1.00 C ATOM 643 O CYS A 51 43.430 12.075 -9.411 1.00 1.00 O ATOM 644 CB CYS A 51 46.724 11.113 -10.069 1.00 1.00 C ATOM 645 SG CYS A 51 48.426 11.627 -9.733 1.00 1.00 S ATOM 0 H CYS A 51 46.380 10.539 -7.489 1.00 1.00 H new ATOM 0 HA CYS A 51 45.793 12.870 -9.242 1.00 1.00 H new ATOM 0 HB2 CYS A 51 46.637 10.030 -9.988 1.00 1.00 H new ATOM 0 HB3 CYS A 51 46.446 11.380 -11.089 1.00 1.00 H new ATOM 0 HG CYS A 51 49.191 10.578 -9.669 1.00 1.00 H new ATOM 650 N GLY A 52 44.188 9.967 -9.279 1.00 1.00 N ATOM 651 CA GLY A 52 42.863 9.359 -9.455 1.00 1.00 C ATOM 652 C GLY A 52 42.922 8.099 -10.317 1.00 1.00 C ATOM 653 O GLY A 52 41.881 7.537 -10.660 1.00 1.00 O ATOM 0 H GLY A 52 44.946 9.294 -9.168 1.00 1.00 H new ATOM 0 HA2 GLY A 52 42.445 9.112 -8.479 1.00 1.00 H new ATOM 0 HA3 GLY A 52 42.190 10.082 -9.916 1.00 1.00 H new ATOM 657 N ALA A 53 44.119 7.646 -10.672 1.00 1.00 N ATOM 658 CA ALA A 53 44.281 6.456 -11.503 1.00 1.00 C ATOM 659 C ALA A 53 43.871 5.192 -10.764 1.00 1.00 C ATOM 660 O ALA A 53 44.129 5.034 -9.570 1.00 1.00 O ATOM 661 CB ALA A 53 45.742 6.340 -11.946 1.00 1.00 C ATOM 0 H ALA A 53 44.997 8.087 -10.396 1.00 1.00 H new ATOM 0 HA ALA A 53 43.630 6.561 -12.371 1.00 1.00 H new ATOM 0 HB1 ALA A 53 45.865 5.452 -12.566 1.00 1.00 H new ATOM 0 HB2 ALA A 53 46.020 7.225 -12.519 1.00 1.00 H new ATOM 0 HB3 ALA A 53 46.383 6.261 -11.068 1.00 1.00 H new ATOM 667 N GLN A 54 43.228 4.278 -11.484 1.00 1.00 N ATOM 668 CA GLN A 54 42.777 3.003 -10.912 1.00 1.00 C ATOM 669 C GLN A 54 43.764 1.892 -11.256 1.00 1.00 C ATOM 670 O GLN A 54 44.366 1.888 -12.330 1.00 1.00 O ATOM 671 CB GLN A 54 41.388 2.654 -11.460 1.00 1.00 C ATOM 672 CG GLN A 54 40.356 3.654 -10.928 1.00 1.00 C ATOM 673 CD GLN A 54 38.972 3.334 -11.485 1.00 1.00 C ATOM 674 OE1 GLN A 54 38.801 2.345 -12.198 1.00 1.00 O ATOM 675 NE2 GLN A 54 37.967 4.114 -11.193 1.00 1.00 N ATOM 0 H GLN A 54 43.004 4.393 -12.472 1.00 1.00 H new ATOM 0 HA GLN A 54 42.723 3.101 -9.828 1.00 1.00 H new ATOM 0 HB2 GLN A 54 41.401 2.675 -12.550 1.00 1.00 H new ATOM 0 HB3 GLN A 54 41.114 1.642 -11.164 1.00 1.00 H new ATOM 0 HG2 GLN A 54 40.334 3.619 -9.839 1.00 1.00 H new ATOM 0 HG3 GLN A 54 40.643 4.667 -11.209 1.00 1.00 H new ATOM 0 HE21 GLN A 54 38.112 4.933 -10.602 1.00 1.00 H new ATOM 0 HE22 GLN A 54 37.037 3.905 -11.556 1.00 1.00 H new ATOM 684 N PHE A 55 43.942 0.948 -10.338 1.00 1.00 N ATOM 685 CA PHE A 55 44.880 -0.170 -10.551 1.00 1.00 C ATOM 686 C PHE A 55 44.250 -1.512 -10.189 1.00 1.00 C ATOM 687 O PHE A 55 43.427 -1.624 -9.281 1.00 1.00 O ATOM 688 CB PHE A 55 46.133 0.053 -9.699 1.00 1.00 C ATOM 689 CG PHE A 55 46.895 1.254 -10.226 1.00 1.00 C ATOM 690 CD1 PHE A 55 47.783 1.096 -11.297 1.00 1.00 C ATOM 691 CD2 PHE A 55 46.710 2.518 -9.652 1.00 1.00 C ATOM 692 CE1 PHE A 55 48.487 2.200 -11.792 1.00 1.00 C ATOM 693 CE2 PHE A 55 47.414 3.621 -10.147 1.00 1.00 C ATOM 694 CZ PHE A 55 48.302 3.463 -11.217 1.00 1.00 C ATOM 0 H PHE A 55 43.456 0.926 -9.441 1.00 1.00 H new ATOM 0 HA PHE A 55 45.140 -0.197 -11.609 1.00 1.00 H new ATOM 0 HB2 PHE A 55 45.854 0.214 -8.658 1.00 1.00 H new ATOM 0 HB3 PHE A 55 46.767 -0.834 -9.726 1.00 1.00 H new ATOM 0 HD1 PHE A 55 47.925 0.122 -11.741 1.00 1.00 H new ATOM 0 HD2 PHE A 55 46.024 2.641 -8.827 1.00 1.00 H new ATOM 0 HE1 PHE A 55 49.173 2.077 -12.617 1.00 1.00 H new ATOM 0 HE2 PHE A 55 47.272 4.595 -9.703 1.00 1.00 H new ATOM 0 HZ PHE A 55 48.844 4.315 -11.599 1.00 1.00 H new ATOM 704 N ASN A 56 44.657 -2.552 -10.908 1.00 1.00 N ATOM 705 CA ASN A 56 44.150 -3.907 -10.670 1.00 1.00 C ATOM 706 C ASN A 56 45.076 -4.647 -9.711 1.00 1.00 C ATOM 707 O ASN A 56 44.725 -5.689 -9.156 1.00 1.00 O ATOM 708 CB ASN A 56 44.060 -4.674 -11.992 1.00 1.00 C ATOM 709 CG ASN A 56 43.389 -6.025 -11.765 1.00 1.00 C ATOM 710 OD1 ASN A 56 42.466 -6.132 -10.958 1.00 1.00 O ATOM 711 ND2 ASN A 56 43.801 -7.069 -12.429 1.00 1.00 N ATOM 0 H ASN A 56 45.339 -2.487 -11.664 1.00 1.00 H new ATOM 0 HA ASN A 56 43.156 -3.838 -10.229 1.00 1.00 H new ATOM 0 HB2 ASN A 56 43.493 -4.095 -12.721 1.00 1.00 H new ATOM 0 HB3 ASN A 56 45.058 -4.819 -12.407 1.00 1.00 H new ATOM 0 HD21 ASN A 56 43.358 -7.976 -12.280 1.00 1.00 H new ATOM 0 HD22 ASN A 56 44.566 -6.979 -13.098 1.00 1.00 H new ATOM 718 N ARG A 57 46.273 -4.108 -9.507 1.00 1.00 N ATOM 719 CA ARG A 57 47.261 -4.723 -8.603 1.00 1.00 C ATOM 720 C ARG A 57 48.020 -3.645 -7.804 1.00 1.00 C ATOM 721 O ARG A 57 48.263 -2.557 -8.324 1.00 1.00 O ATOM 722 CB ARG A 57 48.260 -5.557 -9.417 1.00 1.00 C ATOM 723 CG ARG A 57 47.537 -6.747 -10.059 1.00 1.00 C ATOM 724 CD ARG A 57 48.554 -7.663 -10.745 1.00 1.00 C ATOM 725 NE ARG A 57 49.146 -6.978 -11.889 1.00 1.00 N ATOM 726 CZ ARG A 57 50.215 -7.463 -12.514 1.00 1.00 C ATOM 727 NH1 ARG A 57 50.765 -8.576 -12.112 1.00 1.00 N ATOM 728 NH2 ARG A 57 50.715 -6.819 -13.533 1.00 1.00 N ATOM 0 H ARG A 57 46.591 -3.247 -9.951 1.00 1.00 H new ATOM 0 HA ARG A 57 46.730 -5.366 -7.901 1.00 1.00 H new ATOM 0 HB2 ARG A 57 48.721 -4.940 -10.188 1.00 1.00 H new ATOM 0 HB3 ARG A 57 49.063 -5.912 -8.771 1.00 1.00 H new ATOM 0 HG2 ARG A 57 46.987 -7.303 -9.300 1.00 1.00 H new ATOM 0 HG3 ARG A 57 46.806 -6.391 -10.785 1.00 1.00 H new ATOM 0 HD2 ARG A 57 49.333 -7.950 -10.039 1.00 1.00 H new ATOM 0 HD3 ARG A 57 48.067 -8.581 -11.072 1.00 1.00 H new ATOM 0 HE ARG A 57 48.730 -6.106 -12.217 1.00 1.00 H new ATOM 0 HH11 ARG A 57 50.375 -9.079 -11.315 1.00 1.00 H new ATOM 0 HH12 ARG A 57 51.585 -8.943 -12.595 1.00 1.00 H new ATOM 0 HH21 ARG A 57 50.286 -5.948 -13.846 1.00 1.00 H new ATOM 0 HH22 ARG A 57 51.535 -7.186 -14.016 1.00 1.00 H new ATOM 742 N PRO A 58 48.394 -3.911 -6.582 1.00 1.00 N ATOM 743 CA PRO A 58 49.139 -2.918 -5.745 1.00 1.00 C ATOM 744 C PRO A 58 50.557 -2.685 -6.260 1.00 1.00 C ATOM 745 O PRO A 58 51.118 -1.604 -6.083 1.00 1.00 O ATOM 746 CB PRO A 58 49.138 -3.541 -4.330 1.00 1.00 C ATOM 747 CG PRO A 58 48.983 -5.018 -4.552 1.00 1.00 C ATOM 748 CD PRO A 58 48.165 -5.174 -5.846 1.00 1.00 C ATOM 0 HA PRO A 58 48.674 -1.932 -5.765 1.00 1.00 H new ATOM 0 HB2 PRO A 58 50.064 -3.317 -3.800 1.00 1.00 H new ATOM 0 HB3 PRO A 58 48.322 -3.145 -3.726 1.00 1.00 H new ATOM 0 HG2 PRO A 58 49.955 -5.502 -4.645 1.00 1.00 H new ATOM 0 HG3 PRO A 58 48.473 -5.487 -3.710 1.00 1.00 H new ATOM 0 HD2 PRO A 58 48.497 -6.036 -6.424 1.00 1.00 H new ATOM 0 HD3 PRO A 58 47.107 -5.322 -5.631 1.00 1.00 H new ATOM 756 N ALA A 59 51.135 -3.700 -6.894 1.00 1.00 N ATOM 757 CA ALA A 59 52.483 -3.595 -7.419 1.00 1.00 C ATOM 758 C ALA A 59 52.561 -2.466 -8.431 1.00 1.00 C ATOM 759 O ALA A 59 53.515 -1.688 -8.434 1.00 1.00 O ATOM 760 CB ALA A 59 52.886 -4.912 -8.079 1.00 1.00 C ATOM 0 H ALA A 59 50.688 -4.602 -7.054 1.00 1.00 H new ATOM 0 HA ALA A 59 53.167 -3.382 -6.598 1.00 1.00 H new ATOM 0 HB1 ALA A 59 53.899 -4.827 -8.471 1.00 1.00 H new ATOM 0 HB2 ALA A 59 52.848 -5.715 -7.342 1.00 1.00 H new ATOM 0 HB3 ALA A 59 52.199 -5.135 -8.895 1.00 1.00 H new ATOM 766 N ASN A 60 51.551 -2.366 -9.290 1.00 1.00 N ATOM 767 CA ASN A 60 51.513 -1.322 -10.296 1.00 1.00 C ATOM 768 C ASN A 60 51.444 0.045 -9.625 1.00 1.00 C ATOM 769 O ASN A 60 52.133 0.977 -10.038 1.00 1.00 O ATOM 770 CB ASN A 60 50.295 -1.517 -11.206 1.00 1.00 C ATOM 771 CG ASN A 60 50.481 -2.766 -12.061 1.00 1.00 C ATOM 772 OD1 ASN A 60 51.610 -3.210 -12.271 1.00 1.00 O ATOM 773 ND2 ASN A 60 49.437 -3.365 -12.564 1.00 1.00 N ATOM 0 H ASN A 60 50.750 -2.998 -9.306 1.00 1.00 H new ATOM 0 HA ASN A 60 52.420 -1.377 -10.898 1.00 1.00 H new ATOM 0 HB2 ASN A 60 49.391 -1.609 -10.604 1.00 1.00 H new ATOM 0 HB3 ASN A 60 50.164 -0.644 -11.845 1.00 1.00 H new ATOM 0 HD21 ASN A 60 49.555 -4.203 -13.133 1.00 1.00 H new ATOM 0 HD22 ASN A 60 48.503 -2.995 -12.388 1.00 1.00 H new ATOM 780 N LEU A 61 50.621 0.171 -8.589 1.00 1.00 N ATOM 781 CA LEU A 61 50.484 1.430 -7.873 1.00 1.00 C ATOM 782 C LEU A 61 51.796 1.745 -7.163 1.00 1.00 C ATOM 783 O LEU A 61 52.287 2.873 -7.207 1.00 1.00 O ATOM 784 CB LEU A 61 49.312 1.333 -6.855 1.00 1.00 C ATOM 785 CG LEU A 61 48.581 2.690 -6.686 1.00 1.00 C ATOM 786 CD1 LEU A 61 47.250 2.477 -5.960 1.00 1.00 C ATOM 787 CD2 LEU A 61 49.440 3.672 -5.882 1.00 1.00 C ATOM 0 H LEU A 61 50.039 -0.585 -8.228 1.00 1.00 H new ATOM 0 HA LEU A 61 50.260 2.234 -8.573 1.00 1.00 H new ATOM 0 HB2 LEU A 61 48.602 0.577 -7.190 1.00 1.00 H new ATOM 0 HB3 LEU A 61 49.696 1.004 -5.889 1.00 1.00 H new ATOM 0 HG LEU A 61 48.400 3.106 -7.677 1.00 1.00 H new ATOM 0 HD11 LEU A 61 46.741 3.434 -5.844 1.00 1.00 H new ATOM 0 HD12 LEU A 61 46.623 1.801 -6.541 1.00 1.00 H new ATOM 0 HD13 LEU A 61 47.437 2.044 -4.977 1.00 1.00 H new ATOM 0 HD21 LEU A 61 48.908 4.618 -5.775 1.00 1.00 H new ATOM 0 HD22 LEU A 61 49.641 3.256 -4.895 1.00 1.00 H new ATOM 0 HD23 LEU A 61 50.382 3.842 -6.403 1.00 1.00 H new ATOM 799 N LYS A 62 52.368 0.740 -6.506 1.00 1.00 N ATOM 800 CA LYS A 62 53.627 0.905 -5.782 1.00 1.00 C ATOM 801 C LYS A 62 54.629 1.621 -6.675 1.00 1.00 C ATOM 802 O LYS A 62 55.368 2.503 -6.238 1.00 1.00 O ATOM 803 CB LYS A 62 54.166 -0.475 -5.392 1.00 1.00 C ATOM 804 CG LYS A 62 55.387 -0.332 -4.471 1.00 1.00 C ATOM 805 CD LYS A 62 56.033 -1.707 -4.223 1.00 1.00 C ATOM 806 CE LYS A 62 55.067 -2.651 -3.481 1.00 1.00 C ATOM 807 NZ LYS A 62 54.394 -1.919 -2.372 1.00 1.00 N ATOM 0 H LYS A 62 51.978 -0.202 -6.460 1.00 1.00 H new ATOM 0 HA LYS A 62 53.465 1.496 -4.881 1.00 1.00 H new ATOM 0 HB2 LYS A 62 53.387 -1.047 -4.888 1.00 1.00 H new ATOM 0 HB3 LYS A 62 54.441 -1.031 -6.288 1.00 1.00 H new ATOM 0 HG2 LYS A 62 56.114 0.343 -4.922 1.00 1.00 H new ATOM 0 HG3 LYS A 62 55.085 0.112 -3.522 1.00 1.00 H new ATOM 0 HD2 LYS A 62 56.322 -2.153 -5.175 1.00 1.00 H new ATOM 0 HD3 LYS A 62 56.945 -1.583 -3.639 1.00 1.00 H new ATOM 0 HE2 LYS A 62 54.323 -3.042 -4.175 1.00 1.00 H new ATOM 0 HE3 LYS A 62 55.614 -3.507 -3.084 1.00 1.00 H new ATOM 0 HZ1 LYS A 62 54.006 -2.602 -1.690 1.00 1.00 H new ATOM 0 HZ2 LYS A 62 55.083 -1.305 -1.893 1.00 1.00 H new ATOM 0 HZ3 LYS A 62 53.622 -1.338 -2.757 1.00 1.00 H new ATOM 821 N THR A 63 54.643 1.239 -7.949 1.00 1.00 N ATOM 822 CA THR A 63 55.529 1.851 -8.914 1.00 1.00 C ATOM 823 C THR A 63 55.126 3.307 -9.133 1.00 1.00 C ATOM 824 O THR A 63 55.976 4.159 -9.390 1.00 1.00 O ATOM 825 CB THR A 63 55.468 1.070 -10.223 1.00 1.00 C ATOM 826 OG1 THR A 63 55.869 -0.269 -9.973 1.00 1.00 O ATOM 827 CG2 THR A 63 56.405 1.700 -11.253 1.00 1.00 C ATOM 0 H THR A 63 54.046 0.505 -8.331 1.00 1.00 H new ATOM 0 HA THR A 63 56.553 1.830 -8.541 1.00 1.00 H new ATOM 0 HB THR A 63 54.451 1.090 -10.615 1.00 1.00 H new ATOM 0 HG1 THR A 63 55.150 -0.744 -9.506 1.00 1.00 H new ATOM 0 HG21 THR A 63 56.355 1.135 -12.184 1.00 1.00 H new ATOM 0 HG22 THR A 63 56.103 2.731 -11.437 1.00 1.00 H new ATOM 0 HG23 THR A 63 57.427 1.683 -10.874 1.00 1.00 H new ATOM 835 N HIS A 64 53.829 3.579 -9.028 1.00 1.00 N ATOM 836 CA HIS A 64 53.310 4.937 -9.200 1.00 1.00 C ATOM 837 C HIS A 64 53.637 5.765 -7.962 1.00 1.00 C ATOM 838 O HIS A 64 53.979 6.945 -8.044 1.00 1.00 O ATOM 839 CB HIS A 64 51.792 4.900 -9.425 1.00 1.00 C ATOM 840 CG HIS A 64 51.286 6.282 -9.702 1.00 1.00 C ATOM 841 ND1 HIS A 64 51.724 7.024 -10.784 1.00 1.00 N ATOM 842 CD2 HIS A 64 50.375 7.068 -9.049 1.00 1.00 C ATOM 843 CE1 HIS A 64 51.081 8.205 -10.752 1.00 1.00 C ATOM 844 NE2 HIS A 64 50.244 8.287 -9.713 1.00 1.00 N ATOM 0 H HIS A 64 53.116 2.879 -8.825 1.00 1.00 H new ATOM 0 HA HIS A 64 53.778 5.393 -10.073 1.00 1.00 H new ATOM 0 HB2 HIS A 64 51.555 4.242 -10.261 1.00 1.00 H new ATOM 0 HB3 HIS A 64 51.295 4.490 -8.546 1.00 1.00 H new ATOM 0 HD1 HIS A 64 52.410 6.729 -11.479 1.00 1.00 H new ATOM 0 HD2 HIS A 64 49.839 6.786 -8.155 1.00 1.00 H new ATOM 0 HE1 HIS A 64 51.224 8.992 -11.478 1.00 1.00 H new ATOM 852 N THR A 65 53.536 5.134 -6.797 1.00 1.00 N ATOM 853 CA THR A 65 53.829 5.825 -5.548 1.00 1.00 C ATOM 854 C THR A 65 55.274 6.310 -5.566 1.00 1.00 C ATOM 855 O THR A 65 55.598 7.358 -5.007 1.00 1.00 O ATOM 856 CB THR A 65 53.610 4.887 -4.345 1.00 1.00 C ATOM 857 OG1 THR A 65 54.513 3.796 -4.432 1.00 1.00 O ATOM 858 CG2 THR A 65 52.166 4.344 -4.332 1.00 1.00 C ATOM 0 H THR A 65 53.257 4.158 -6.692 1.00 1.00 H new ATOM 0 HA THR A 65 53.156 6.676 -5.450 1.00 1.00 H new ATOM 0 HB THR A 65 53.783 5.450 -3.428 1.00 1.00 H new ATOM 0 HG1 THR A 65 54.740 3.633 -5.371 1.00 1.00 H new ATOM 0 HG21 THR A 65 52.033 3.684 -3.475 1.00 1.00 H new ATOM 0 HG22 THR A 65 51.465 5.176 -4.262 1.00 1.00 H new ATOM 0 HG23 THR A 65 51.978 3.788 -5.250 1.00 1.00 H new ATOM 866 N ARG A 66 56.139 5.544 -6.222 1.00 1.00 N ATOM 867 CA ARG A 66 57.549 5.900 -6.326 1.00 1.00 C ATOM 868 C ARG A 66 57.702 7.259 -7.008 1.00 1.00 C ATOM 869 O ARG A 66 58.590 8.036 -6.654 1.00 1.00 O ATOM 870 CB ARG A 66 58.302 4.826 -7.116 1.00 1.00 C ATOM 871 CG ARG A 66 59.806 5.134 -7.151 1.00 1.00 C ATOM 872 CD ARG A 66 60.523 4.057 -7.971 1.00 1.00 C ATOM 873 NE ARG A 66 61.971 4.236 -7.895 1.00 1.00 N ATOM 874 CZ ARG A 66 62.800 3.437 -8.568 1.00 1.00 C ATOM 875 NH1 ARG A 66 62.327 2.465 -9.302 1.00 1.00 N ATOM 876 NH2 ARG A 66 64.089 3.623 -8.493 1.00 1.00 N ATOM 0 H ARG A 66 55.888 4.673 -6.690 1.00 1.00 H new ATOM 0 HA ARG A 66 57.971 5.963 -5.323 1.00 1.00 H new ATOM 0 HB2 ARG A 66 58.136 3.849 -6.661 1.00 1.00 H new ATOM 0 HB3 ARG A 66 57.912 4.775 -8.133 1.00 1.00 H new ATOM 0 HG2 ARG A 66 59.978 6.117 -7.590 1.00 1.00 H new ATOM 0 HG3 ARG A 66 60.207 5.163 -6.138 1.00 1.00 H new ATOM 0 HD2 ARG A 66 60.253 3.069 -7.599 1.00 1.00 H new ATOM 0 HD3 ARG A 66 60.198 4.107 -9.010 1.00 1.00 H new ATOM 0 HE ARG A 66 62.354 4.984 -7.318 1.00 1.00 H new ATOM 0 HH11 ARG A 66 61.320 2.315 -9.362 1.00 1.00 H new ATOM 0 HH12 ARG A 66 62.965 1.856 -9.815 1.00 1.00 H new ATOM 0 HH21 ARG A 66 64.463 4.379 -7.920 1.00 1.00 H new ATOM 0 HH22 ARG A 66 64.723 3.012 -9.008 1.00 1.00 H new