USER MOD reduce.3.24.130724 H: found=0, std=0, add=450, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 451 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 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 SER OG : rot 46:sc= 0.0249 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc= 0.109 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 GLN : amide:sc= -0.0571 X(o=-0.057,f=-0.27) USER MOD Single : A 46 SER OG : rot 180:sc= 0.102 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 58 HIS : no HD1:sc= -0.152 X(o=-0.15,f=-0.13) USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 64 LYS NZ :NH3+ -124:sc= 0.272 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 92 N PHE A 7 -4.886 -5.016 -0.602 1.00 0.00 N ATOM 93 CA PHE A 7 -5.041 -3.671 -0.048 1.00 0.00 C ATOM 94 C PHE A 7 -6.032 -2.821 -0.858 1.00 0.00 C ATOM 95 O PHE A 7 -5.799 -2.520 -2.031 1.00 0.00 O ATOM 96 CB PHE A 7 -3.660 -3.012 0.038 1.00 0.00 C ATOM 97 CG PHE A 7 -2.865 -3.442 1.258 1.00 0.00 C ATOM 98 CD1 PHE A 7 -3.401 -3.194 2.536 1.00 0.00 C ATOM 99 CD2 PHE A 7 -1.614 -4.080 1.142 1.00 0.00 C ATOM 100 CE1 PHE A 7 -2.714 -3.605 3.688 1.00 0.00 C ATOM 101 CE2 PHE A 7 -0.920 -4.482 2.301 1.00 0.00 C ATOM 102 CZ PHE A 7 -1.473 -4.242 3.572 1.00 0.00 C ATOM 0 HA PHE A 7 -5.467 -3.746 0.952 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -3.093 -3.254 -0.861 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -3.782 -1.929 0.056 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -4.348 -2.684 2.630 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -1.188 -4.261 0.166 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -3.142 -3.430 4.664 1.00 0.00 H new ATOM 0 HE2 PHE A 7 0.037 -4.975 2.213 1.00 0.00 H new ATOM 0 HZ PHE A 7 -0.939 -4.550 4.459 1.00 0.00 H new ATOM 112 N ARG A 8 -7.159 -2.458 -0.228 1.00 0.00 N ATOM 113 CA ARG A 8 -8.225 -1.597 -0.779 1.00 0.00 C ATOM 114 C ARG A 8 -7.915 -0.095 -0.689 1.00 0.00 C ATOM 115 O ARG A 8 -7.141 0.320 0.175 1.00 0.00 O ATOM 116 CB ARG A 8 -9.545 -1.895 -0.040 1.00 0.00 C ATOM 117 CG ARG A 8 -10.266 -3.083 -0.684 1.00 0.00 C ATOM 118 CD ARG A 8 -11.653 -3.271 -0.054 1.00 0.00 C ATOM 119 NE ARG A 8 -12.093 -4.677 -0.133 1.00 0.00 N ATOM 120 CZ ARG A 8 -13.294 -5.154 0.138 1.00 0.00 C ATOM 121 NH1 ARG A 8 -14.308 -4.378 0.402 1.00 0.00 N ATOM 122 NH2 ARG A 8 -13.497 -6.440 0.153 1.00 0.00 N ATOM 0 H ARG A 8 -7.365 -2.768 0.722 1.00 0.00 H new ATOM 0 HA ARG A 8 -8.304 -1.832 -1.841 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -9.340 -2.112 1.008 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -10.188 -1.015 -0.064 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -10.366 -2.918 -1.757 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -9.675 -3.989 -0.555 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -11.627 -2.954 0.989 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -12.375 -2.633 -0.563 1.00 0.00 H new ATOM 0 HE ARG A 8 -11.392 -5.356 -0.430 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -14.188 -3.365 0.404 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -15.221 -4.784 0.607 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -12.728 -7.080 -0.045 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -14.425 -6.807 0.362 1.00 0.00 H new ATOM 136 N PRO A 9 -8.559 0.747 -1.519 1.00 0.00 N ATOM 137 CA PRO A 9 -8.363 2.191 -1.473 1.00 0.00 C ATOM 138 C PRO A 9 -8.989 2.797 -0.207 1.00 0.00 C ATOM 139 O PRO A 9 -10.106 2.448 0.183 1.00 0.00 O ATOM 140 CB PRO A 9 -9.000 2.721 -2.754 1.00 0.00 C ATOM 141 CG PRO A 9 -10.114 1.716 -3.043 1.00 0.00 C ATOM 142 CD PRO A 9 -9.553 0.391 -2.526 1.00 0.00 C ATOM 0 HA PRO A 9 -7.309 2.464 -1.421 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -9.394 3.728 -2.619 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -8.280 2.767 -3.571 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -11.038 1.986 -2.532 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -10.341 1.666 -4.108 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -10.342 -0.226 -2.096 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -9.102 -0.185 -3.334 1.00 0.00 H new ATOM 150 N GLY A 10 -8.243 3.668 0.474 1.00 0.00 N ATOM 151 CA GLY A 10 -8.651 4.349 1.707 1.00 0.00 C ATOM 152 C GLY A 10 -8.410 3.535 2.984 1.00 0.00 C ATOM 153 O GLY A 10 -8.603 4.056 4.083 1.00 0.00 O ATOM 0 H GLY A 10 -7.304 3.929 0.173 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -8.111 5.292 1.784 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -9.711 4.593 1.640 1.00 0.00 H new ATOM 157 N ASP A 11 -8.003 2.263 2.867 1.00 0.00 N ATOM 158 CA ASP A 11 -7.717 1.385 4.005 1.00 0.00 C ATOM 159 C ASP A 11 -6.553 1.939 4.839 1.00 0.00 C ATOM 160 O ASP A 11 -5.526 2.358 4.293 1.00 0.00 O ATOM 161 CB ASP A 11 -7.409 -0.045 3.519 1.00 0.00 C ATOM 162 CG ASP A 11 -7.936 -1.118 4.487 1.00 0.00 C ATOM 163 OD1 ASP A 11 -7.938 -0.893 5.720 1.00 0.00 O ATOM 164 OD2 ASP A 11 -8.361 -2.195 4.009 1.00 0.00 O ATOM 0 H ASP A 11 -7.862 1.811 1.964 1.00 0.00 H new ATOM 0 HA ASP A 11 -8.601 1.348 4.641 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -7.855 -0.196 2.536 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -6.332 -0.162 3.402 1.00 0.00 H new ATOM 169 N LYS A 12 -6.718 1.968 6.165 1.00 0.00 N ATOM 170 CA LYS A 12 -5.700 2.463 7.096 1.00 0.00 C ATOM 171 C LYS A 12 -4.540 1.465 7.194 1.00 0.00 C ATOM 172 O LYS A 12 -4.701 0.361 7.720 1.00 0.00 O ATOM 173 CB LYS A 12 -6.328 2.788 8.470 1.00 0.00 C ATOM 174 CG LYS A 12 -5.937 4.217 8.878 1.00 0.00 C ATOM 175 CD LYS A 12 -6.253 4.545 10.345 1.00 0.00 C ATOM 176 CE LYS A 12 -5.249 5.598 10.836 1.00 0.00 C ATOM 177 NZ LYS A 12 -5.625 6.162 12.158 1.00 0.00 N ATOM 0 H LYS A 12 -7.569 1.646 6.626 1.00 0.00 H new ATOM 0 HA LYS A 12 -5.287 3.397 6.715 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -7.413 2.695 8.419 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -5.982 2.076 9.219 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -4.870 4.356 8.705 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -6.459 4.925 8.235 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -7.272 4.921 10.438 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.188 3.645 10.957 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -4.258 5.148 10.904 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -5.184 6.404 10.105 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -4.918 6.868 12.448 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -6.559 6.615 12.089 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -5.662 5.399 12.863 1.00 0.00 H new ATOM 191 N VAL A 13 -3.372 1.839 6.672 1.00 0.00 N ATOM 192 CA VAL A 13 -2.163 0.997 6.635 1.00 0.00 C ATOM 193 C VAL A 13 -0.947 1.714 7.230 1.00 0.00 C ATOM 194 O VAL A 13 -0.907 2.944 7.274 1.00 0.00 O ATOM 195 CB VAL A 13 -1.890 0.467 5.222 1.00 0.00 C ATOM 196 CG1 VAL A 13 -3.053 -0.367 4.680 1.00 0.00 C ATOM 197 CG2 VAL A 13 -1.561 1.547 4.181 1.00 0.00 C ATOM 0 H VAL A 13 -3.231 2.757 6.251 1.00 0.00 H new ATOM 0 HA VAL A 13 -2.352 0.131 7.269 1.00 0.00 H new ATOM 0 HB VAL A 13 -1.002 -0.151 5.358 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -2.812 -0.719 3.677 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -3.223 -1.222 5.334 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -3.954 0.246 4.642 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -1.383 1.078 3.213 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -2.398 2.241 4.100 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -0.668 2.090 4.490 1.00 0.00 H new ATOM 207 N VAL A 14 0.059 0.960 7.682 1.00 0.00 N ATOM 208 CA VAL A 14 1.341 1.489 8.188 1.00 0.00 C ATOM 209 C VAL A 14 2.434 1.329 7.135 1.00 0.00 C ATOM 210 O VAL A 14 2.666 0.238 6.609 1.00 0.00 O ATOM 211 CB VAL A 14 1.758 0.874 9.549 1.00 0.00 C ATOM 212 CG1 VAL A 14 1.562 -0.639 9.620 1.00 0.00 C ATOM 213 CG2 VAL A 14 3.226 1.162 9.915 1.00 0.00 C ATOM 0 H VAL A 14 0.010 -0.058 7.709 1.00 0.00 H new ATOM 0 HA VAL A 14 1.197 2.552 8.380 1.00 0.00 H new ATOM 0 HB VAL A 14 1.092 1.362 10.260 1.00 0.00 H new ATOM 0 HG11 VAL A 14 1.874 -1.001 10.600 1.00 0.00 H new ATOM 0 HG12 VAL A 14 0.510 -0.877 9.463 1.00 0.00 H new ATOM 0 HG13 VAL A 14 2.162 -1.120 8.848 1.00 0.00 H new ATOM 0 HG21 VAL A 14 3.457 0.706 10.878 1.00 0.00 H new ATOM 0 HG22 VAL A 14 3.880 0.745 9.149 1.00 0.00 H new ATOM 0 HG23 VAL A 14 3.381 2.239 9.978 1.00 0.00 H new ATOM 223 N LEU A 15 3.118 2.433 6.838 1.00 0.00 N ATOM 224 CA LEU A 15 4.258 2.487 5.923 1.00 0.00 C ATOM 225 C LEU A 15 5.313 3.475 6.463 1.00 0.00 C ATOM 226 O LEU A 15 5.110 4.688 6.365 1.00 0.00 O ATOM 227 CB LEU A 15 3.737 2.843 4.518 1.00 0.00 C ATOM 228 CG LEU A 15 4.784 2.808 3.387 1.00 0.00 C ATOM 229 CD1 LEU A 15 5.733 1.613 3.456 1.00 0.00 C ATOM 230 CD2 LEU A 15 4.063 2.710 2.045 1.00 0.00 C ATOM 0 H LEU A 15 2.888 3.342 7.239 1.00 0.00 H new ATOM 0 HA LEU A 15 4.760 1.522 5.850 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.932 2.154 4.264 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.302 3.842 4.554 1.00 0.00 H new ATOM 0 HG LEU A 15 5.371 3.720 3.498 1.00 0.00 H new ATOM 0 HD11 LEU A 15 6.439 1.660 2.627 1.00 0.00 H new ATOM 0 HD12 LEU A 15 6.279 1.636 4.399 1.00 0.00 H new ATOM 0 HD13 LEU A 15 5.159 0.689 3.392 1.00 0.00 H new ATOM 0 HD21 LEU A 15 4.796 2.685 1.239 1.00 0.00 H new ATOM 0 HD22 LEU A 15 3.464 1.800 2.019 1.00 0.00 H new ATOM 0 HD23 LEU A 15 3.413 3.576 1.917 1.00 0.00 H new ATOM 242 N PRO A 16 6.398 3.006 7.107 1.00 0.00 N ATOM 243 CA PRO A 16 7.467 3.884 7.594 1.00 0.00 C ATOM 244 C PRO A 16 8.284 4.510 6.436 1.00 0.00 C ATOM 245 O PRO A 16 8.258 3.991 5.314 1.00 0.00 O ATOM 246 CB PRO A 16 8.322 2.993 8.504 1.00 0.00 C ATOM 247 CG PRO A 16 8.114 1.588 7.948 1.00 0.00 C ATOM 248 CD PRO A 16 6.673 1.617 7.446 1.00 0.00 C ATOM 0 HA PRO A 16 7.072 4.745 8.134 1.00 0.00 H new ATOM 0 HB2 PRO A 16 9.372 3.283 8.473 1.00 0.00 H new ATOM 0 HB3 PRO A 16 8.003 3.062 9.544 1.00 0.00 H new ATOM 0 HG2 PRO A 16 8.815 1.366 7.144 1.00 0.00 H new ATOM 0 HG3 PRO A 16 8.257 0.827 8.715 1.00 0.00 H new ATOM 0 HD2 PRO A 16 6.549 0.971 6.577 1.00 0.00 H new ATOM 0 HD3 PRO A 16 5.985 1.258 8.211 1.00 0.00 H new ATOM 256 N PRO A 17 9.019 5.617 6.681 1.00 0.00 N ATOM 257 CA PRO A 17 9.156 6.325 7.963 1.00 0.00 C ATOM 258 C PRO A 17 7.941 7.197 8.340 1.00 0.00 C ATOM 259 O PRO A 17 7.869 7.681 9.470 1.00 0.00 O ATOM 260 CB PRO A 17 10.418 7.179 7.799 1.00 0.00 C ATOM 261 CG PRO A 17 10.406 7.528 6.312 1.00 0.00 C ATOM 262 CD PRO A 17 9.861 6.253 5.672 1.00 0.00 C ATOM 0 HA PRO A 17 9.220 5.609 8.782 1.00 0.00 H new ATOM 0 HB2 PRO A 17 10.385 8.072 8.423 1.00 0.00 H new ATOM 0 HB3 PRO A 17 11.317 6.629 8.077 1.00 0.00 H new ATOM 0 HG2 PRO A 17 9.771 8.389 6.103 1.00 0.00 H new ATOM 0 HG3 PRO A 17 11.403 7.771 5.945 1.00 0.00 H new ATOM 0 HD2 PRO A 17 9.287 6.483 4.775 1.00 0.00 H new ATOM 0 HD3 PRO A 17 10.673 5.592 5.370 1.00 0.00 H new ATOM 270 N TYR A 18 6.968 7.371 7.436 1.00 0.00 N ATOM 271 CA TYR A 18 5.726 8.129 7.661 1.00 0.00 C ATOM 272 C TYR A 18 4.905 7.568 8.837 1.00 0.00 C ATOM 273 O TYR A 18 4.385 8.318 9.664 1.00 0.00 O ATOM 274 CB TYR A 18 4.881 8.137 6.371 1.00 0.00 C ATOM 275 CG TYR A 18 5.670 8.355 5.091 1.00 0.00 C ATOM 276 CD1 TYR A 18 6.240 9.618 4.833 1.00 0.00 C ATOM 277 CD2 TYR A 18 5.857 7.294 4.175 1.00 0.00 C ATOM 278 CE1 TYR A 18 6.991 9.825 3.661 1.00 0.00 C ATOM 279 CE2 TYR A 18 6.595 7.503 2.996 1.00 0.00 C ATOM 280 CZ TYR A 18 7.161 8.767 2.739 1.00 0.00 C ATOM 281 OH TYR A 18 7.868 8.946 1.595 1.00 0.00 O ATOM 0 H TYR A 18 7.024 6.976 6.497 1.00 0.00 H new ATOM 0 HA TYR A 18 6.003 9.150 7.925 1.00 0.00 H new ATOM 0 HB2 TYR A 18 4.350 7.188 6.296 1.00 0.00 H new ATOM 0 HB3 TYR A 18 4.126 8.919 6.453 1.00 0.00 H new ATOM 0 HD1 TYR A 18 6.100 10.427 5.535 1.00 0.00 H new ATOM 0 HD2 TYR A 18 5.433 6.322 4.381 1.00 0.00 H new ATOM 0 HE1 TYR A 18 7.436 10.790 3.466 1.00 0.00 H new ATOM 0 HE2 TYR A 18 6.727 6.697 2.290 1.00 0.00 H new ATOM 0 HH TYR A 18 7.881 8.110 1.084 1.00 0.00 H new ATOM 291 N GLY A 19 4.799 6.237 8.911 1.00 0.00 N ATOM 292 CA GLY A 19 4.161 5.466 9.986 1.00 0.00 C ATOM 293 C GLY A 19 2.681 5.160 9.742 1.00 0.00 C ATOM 294 O GLY A 19 2.151 4.195 10.283 1.00 0.00 O ATOM 0 H GLY A 19 5.177 5.633 8.181 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.699 4.527 10.113 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.258 6.018 10.921 1.00 0.00 H new ATOM 298 N VAL A 20 2.002 5.978 8.930 1.00 0.00 N ATOM 299 CA VAL A 20 0.600 5.799 8.487 1.00 0.00 C ATOM 300 C VAL A 20 0.474 6.282 7.039 1.00 0.00 C ATOM 301 O VAL A 20 1.060 7.296 6.670 1.00 0.00 O ATOM 302 CB VAL A 20 -0.383 6.575 9.378 1.00 0.00 C ATOM 303 CG1 VAL A 20 -1.845 6.292 8.995 1.00 0.00 C ATOM 304 CG2 VAL A 20 -0.251 6.246 10.873 1.00 0.00 C ATOM 0 H VAL A 20 2.426 6.821 8.543 1.00 0.00 H new ATOM 0 HA VAL A 20 0.347 4.741 8.562 1.00 0.00 H new ATOM 0 HB VAL A 20 -0.122 7.620 9.211 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -2.508 6.859 9.648 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -2.014 6.589 7.960 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -2.050 5.227 9.105 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -0.976 6.831 11.440 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -0.439 5.184 11.030 1.00 0.00 H new ATOM 0 HG23 VAL A 20 0.756 6.490 11.212 1.00 0.00 H new ATOM 314 N GLY A 21 -0.328 5.584 6.232 1.00 0.00 N ATOM 315 CA GLY A 21 -0.656 5.933 4.849 1.00 0.00 C ATOM 316 C GLY A 21 -2.011 5.372 4.440 1.00 0.00 C ATOM 317 O GLY A 21 -2.616 4.579 5.167 1.00 0.00 O ATOM 0 H GLY A 21 -0.785 4.725 6.537 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -0.661 7.017 4.737 1.00 0.00 H new ATOM 0 HA3 GLY A 21 0.115 5.547 4.182 1.00 0.00 H new ATOM 321 N VAL A 22 -2.508 5.798 3.276 1.00 0.00 N ATOM 322 CA VAL A 22 -3.750 5.301 2.672 1.00 0.00 C ATOM 323 C VAL A 22 -3.525 4.970 1.203 1.00 0.00 C ATOM 324 O VAL A 22 -2.924 5.734 0.447 1.00 0.00 O ATOM 325 CB VAL A 22 -4.941 6.274 2.864 1.00 0.00 C ATOM 326 CG1 VAL A 22 -5.214 6.531 4.351 1.00 0.00 C ATOM 327 CG2 VAL A 22 -4.779 7.614 2.134 1.00 0.00 C ATOM 0 H VAL A 22 -2.049 6.514 2.713 1.00 0.00 H new ATOM 0 HA VAL A 22 -4.025 4.386 3.197 1.00 0.00 H new ATOM 0 HB VAL A 22 -5.793 5.768 2.411 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -6.055 7.217 4.453 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -5.452 5.589 4.845 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -4.329 6.970 4.813 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -5.654 8.237 2.319 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -3.887 8.123 2.501 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -4.680 7.435 1.063 1.00 0.00 H new ATOM 337 N VAL A 23 -3.970 3.785 0.795 1.00 0.00 N ATOM 338 CA VAL A 23 -3.897 3.321 -0.601 1.00 0.00 C ATOM 339 C VAL A 23 -4.873 4.139 -1.469 1.00 0.00 C ATOM 340 O VAL A 23 -5.983 4.434 -1.029 1.00 0.00 O ATOM 341 CB VAL A 23 -4.223 1.814 -0.662 1.00 0.00 C ATOM 342 CG1 VAL A 23 -4.068 1.273 -2.088 1.00 0.00 C ATOM 343 CG2 VAL A 23 -3.394 0.970 0.334 1.00 0.00 C ATOM 0 H VAL A 23 -4.397 3.107 1.426 1.00 0.00 H new ATOM 0 HA VAL A 23 -2.889 3.468 -0.990 1.00 0.00 H new ATOM 0 HB VAL A 23 -5.266 1.718 -0.359 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -4.304 0.209 -2.101 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -4.748 1.804 -2.754 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -3.042 1.421 -2.424 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -3.672 -0.080 0.240 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -2.333 1.086 0.114 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -3.593 1.308 1.351 1.00 0.00 H new ATOM 353 N ALA A 24 -4.493 4.495 -2.697 1.00 0.00 N ATOM 354 CA ALA A 24 -5.308 5.272 -3.642 1.00 0.00 C ATOM 355 C ALA A 24 -5.862 4.404 -4.789 1.00 0.00 C ATOM 356 O ALA A 24 -7.043 4.503 -5.130 1.00 0.00 O ATOM 357 CB ALA A 24 -4.475 6.449 -4.159 1.00 0.00 C ATOM 0 H ALA A 24 -3.580 4.244 -3.077 1.00 0.00 H new ATOM 0 HA ALA A 24 -6.185 5.656 -3.121 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -5.069 7.034 -4.862 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -4.178 7.080 -3.321 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -3.585 6.072 -4.662 1.00 0.00 H new ATOM 363 N GLY A 25 -5.026 3.535 -5.371 1.00 0.00 N ATOM 364 CA GLY A 25 -5.417 2.576 -6.411 1.00 0.00 C ATOM 365 C GLY A 25 -4.246 1.750 -6.947 1.00 0.00 C ATOM 366 O GLY A 25 -3.101 1.921 -6.519 1.00 0.00 O ATOM 0 H GLY A 25 -4.037 3.478 -5.126 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -6.173 1.902 -6.008 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -5.880 3.116 -7.237 1.00 0.00 H new ATOM 370 N ILE A 26 -4.541 0.840 -7.879 1.00 0.00 N ATOM 371 CA ILE A 26 -3.557 -0.003 -8.573 1.00 0.00 C ATOM 372 C ILE A 26 -3.027 0.729 -9.815 1.00 0.00 C ATOM 373 O ILE A 26 -3.787 1.048 -10.730 1.00 0.00 O ATOM 374 CB ILE A 26 -4.149 -1.387 -8.963 1.00 0.00 C ATOM 375 CG1 ILE A 26 -4.500 -2.290 -7.754 1.00 0.00 C ATOM 376 CG2 ILE A 26 -3.115 -2.159 -9.805 1.00 0.00 C ATOM 377 CD1 ILE A 26 -5.747 -1.893 -6.956 1.00 0.00 C ATOM 0 H ILE A 26 -5.499 0.662 -8.182 1.00 0.00 H new ATOM 0 HA ILE A 26 -2.732 -0.190 -7.886 1.00 0.00 H new ATOM 0 HB ILE A 26 -5.070 -1.171 -9.504 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -4.634 -3.310 -8.115 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -3.647 -2.301 -7.075 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -3.524 -3.131 -10.082 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -2.884 -1.592 -10.707 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -2.205 -2.301 -9.223 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -5.893 -2.596 -6.136 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -5.617 -0.888 -6.554 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -6.619 -1.912 -7.610 1.00 0.00 H new ATOM 389 N ALA A 27 -1.719 0.968 -9.869 1.00 0.00 N ATOM 390 CA ALA A 27 -1.042 1.568 -11.015 1.00 0.00 C ATOM 391 C ALA A 27 -0.097 0.563 -11.684 1.00 0.00 C ATOM 392 O ALA A 27 0.843 0.083 -11.049 1.00 0.00 O ATOM 393 CB ALA A 27 -0.275 2.812 -10.549 1.00 0.00 C ATOM 0 H ALA A 27 -1.087 0.745 -9.100 1.00 0.00 H new ATOM 0 HA ALA A 27 -1.785 1.859 -11.758 1.00 0.00 H new ATOM 0 HB1 ALA A 27 0.233 3.266 -11.400 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -0.973 3.530 -10.118 1.00 0.00 H new ATOM 0 HB3 ALA A 27 0.461 2.526 -9.797 1.00 0.00 H new ATOM 399 N GLN A 28 -0.347 0.196 -12.941 1.00 0.00 N ATOM 400 CA GLN A 28 0.553 -0.695 -13.676 1.00 0.00 C ATOM 401 C GLN A 28 1.731 0.097 -14.286 1.00 0.00 C ATOM 402 O GLN A 28 1.532 0.956 -15.149 1.00 0.00 O ATOM 403 CB GLN A 28 -0.223 -1.469 -14.742 1.00 0.00 C ATOM 404 CG GLN A 28 -1.352 -2.329 -14.138 1.00 0.00 C ATOM 405 CD GLN A 28 -1.657 -3.571 -14.975 1.00 0.00 C ATOM 406 OE1 GLN A 28 -2.609 -3.632 -15.741 1.00 0.00 O ATOM 407 NE2 GLN A 28 -0.861 -4.614 -14.857 1.00 0.00 N ATOM 0 H GLN A 28 -1.163 0.501 -13.471 1.00 0.00 H new ATOM 0 HA GLN A 28 0.977 -1.420 -12.981 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -0.649 -0.767 -15.459 1.00 0.00 H new ATOM 0 HB3 GLN A 28 0.464 -2.111 -15.293 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -1.071 -2.635 -13.130 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -2.255 -1.725 -14.048 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -0.063 -4.578 -14.222 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -1.042 -5.458 -15.400 1.00 0.00 H new ATOM 416 N ARG A 29 2.955 -0.177 -13.814 1.00 0.00 N ATOM 417 CA ARG A 29 4.247 0.362 -14.289 1.00 0.00 C ATOM 418 C ARG A 29 4.926 -0.604 -15.265 1.00 0.00 C ATOM 419 O ARG A 29 5.137 -1.779 -14.958 1.00 0.00 O ATOM 420 CB ARG A 29 5.179 0.613 -13.082 1.00 0.00 C ATOM 421 CG ARG A 29 5.084 2.023 -12.474 1.00 0.00 C ATOM 422 CD ARG A 29 6.044 3.006 -13.165 1.00 0.00 C ATOM 423 NE ARG A 29 6.158 4.277 -12.421 1.00 0.00 N ATOM 424 CZ ARG A 29 5.418 5.365 -12.538 1.00 0.00 C ATOM 425 NH1 ARG A 29 4.420 5.443 -13.370 1.00 0.00 N ATOM 426 NH2 ARG A 29 5.678 6.415 -11.812 1.00 0.00 N ATOM 0 H ARG A 29 3.083 -0.825 -13.037 1.00 0.00 H new ATOM 0 HA ARG A 29 4.053 1.298 -14.812 1.00 0.00 H new ATOM 0 HB2 ARG A 29 4.950 -0.118 -12.306 1.00 0.00 H new ATOM 0 HB3 ARG A 29 6.208 0.436 -13.393 1.00 0.00 H new ATOM 0 HG2 ARG A 29 4.061 2.390 -12.563 1.00 0.00 H new ATOM 0 HG3 ARG A 29 5.314 1.977 -11.410 1.00 0.00 H new ATOM 0 HD2 ARG A 29 7.029 2.549 -13.256 1.00 0.00 H new ATOM 0 HD3 ARG A 29 5.692 3.207 -14.177 1.00 0.00 H new ATOM 0 HE ARG A 29 6.905 4.320 -11.727 1.00 0.00 H new ATOM 0 HH11 ARG A 29 4.185 4.646 -13.961 1.00 0.00 H new ATOM 0 HH12 ARG A 29 3.872 6.301 -13.431 1.00 0.00 H new ATOM 0 HH21 ARG A 29 6.455 6.398 -11.151 1.00 0.00 H new ATOM 0 HH22 ARG A 29 5.105 7.254 -11.905 1.00 0.00 H new ATOM 440 N SER A 30 5.278 -0.111 -16.448 1.00 0.00 N ATOM 441 CA SER A 30 6.026 -0.846 -17.475 1.00 0.00 C ATOM 442 C SER A 30 7.492 -1.075 -17.054 1.00 0.00 C ATOM 443 O SER A 30 8.295 -0.139 -17.007 1.00 0.00 O ATOM 444 CB SER A 30 5.927 -0.102 -18.816 1.00 0.00 C ATOM 445 OG SER A 30 6.135 1.298 -18.668 1.00 0.00 O ATOM 0 H SER A 30 5.046 0.841 -16.732 1.00 0.00 H new ATOM 0 HA SER A 30 5.581 -1.834 -17.593 1.00 0.00 H new ATOM 0 HB2 SER A 30 6.664 -0.506 -19.510 1.00 0.00 H new ATOM 0 HB3 SER A 30 4.945 -0.278 -19.256 1.00 0.00 H new ATOM 0 HG SER A 30 6.913 1.454 -18.093 1.00 0.00 H new ATOM 451 N VAL A 31 7.851 -2.323 -16.725 1.00 0.00 N ATOM 452 CA VAL A 31 9.196 -2.731 -16.265 1.00 0.00 C ATOM 453 C VAL A 31 9.657 -3.968 -17.039 1.00 0.00 C ATOM 454 O VAL A 31 8.947 -4.967 -17.087 1.00 0.00 O ATOM 455 CB VAL A 31 9.204 -3.006 -14.743 1.00 0.00 C ATOM 456 CG1 VAL A 31 10.616 -3.356 -14.252 1.00 0.00 C ATOM 457 CG2 VAL A 31 8.721 -1.788 -13.938 1.00 0.00 C ATOM 0 H VAL A 31 7.197 -3.105 -16.771 1.00 0.00 H new ATOM 0 HA VAL A 31 9.890 -1.913 -16.458 1.00 0.00 H new ATOM 0 HB VAL A 31 8.526 -3.844 -14.584 1.00 0.00 H new ATOM 0 HG11 VAL A 31 10.592 -3.544 -13.179 1.00 0.00 H new ATOM 0 HG12 VAL A 31 10.970 -4.248 -14.769 1.00 0.00 H new ATOM 0 HG13 VAL A 31 11.290 -2.525 -14.459 1.00 0.00 H new ATOM 0 HG21 VAL A 31 8.742 -2.024 -12.874 1.00 0.00 H new ATOM 0 HG22 VAL A 31 9.376 -0.939 -14.135 1.00 0.00 H new ATOM 0 HG23 VAL A 31 7.702 -1.537 -14.234 1.00 0.00 H new ATOM 467 N SER A 32 10.834 -3.921 -17.677 1.00 0.00 N ATOM 468 CA SER A 32 11.373 -5.013 -18.524 1.00 0.00 C ATOM 469 C SER A 32 10.411 -5.490 -19.637 1.00 0.00 C ATOM 470 O SER A 32 10.464 -6.641 -20.076 1.00 0.00 O ATOM 471 CB SER A 32 11.863 -6.181 -17.646 1.00 0.00 C ATOM 472 OG SER A 32 12.912 -5.759 -16.785 1.00 0.00 O ATOM 0 H SER A 32 11.455 -3.113 -17.623 1.00 0.00 H new ATOM 0 HA SER A 32 12.223 -4.592 -19.060 1.00 0.00 H new ATOM 0 HB2 SER A 32 11.034 -6.569 -17.054 1.00 0.00 H new ATOM 0 HB3 SER A 32 12.212 -6.997 -18.279 1.00 0.00 H new ATOM 0 HG SER A 32 13.208 -6.514 -16.235 1.00 0.00 H new ATOM 478 N GLY A 33 9.505 -4.612 -20.086 1.00 0.00 N ATOM 479 CA GLY A 33 8.467 -4.886 -21.089 1.00 0.00 C ATOM 480 C GLY A 33 7.158 -5.475 -20.534 1.00 0.00 C ATOM 481 O GLY A 33 6.193 -5.605 -21.290 1.00 0.00 O ATOM 0 H GLY A 33 9.474 -3.651 -19.746 1.00 0.00 H new ATOM 0 HA2 GLY A 33 8.236 -3.958 -21.612 1.00 0.00 H new ATOM 0 HA3 GLY A 33 8.872 -5.576 -21.829 1.00 0.00 H new ATOM 485 N VAL A 34 7.090 -5.801 -19.236 1.00 0.00 N ATOM 486 CA VAL A 34 5.893 -6.312 -18.546 1.00 0.00 C ATOM 487 C VAL A 34 5.327 -5.263 -17.589 1.00 0.00 C ATOM 488 O VAL A 34 6.022 -4.740 -16.719 1.00 0.00 O ATOM 489 CB VAL A 34 6.153 -7.654 -17.824 1.00 0.00 C ATOM 490 CG1 VAL A 34 6.375 -8.781 -18.840 1.00 0.00 C ATOM 491 CG2 VAL A 34 7.333 -7.676 -16.842 1.00 0.00 C ATOM 0 H VAL A 34 7.894 -5.714 -18.614 1.00 0.00 H new ATOM 0 HA VAL A 34 5.144 -6.514 -19.312 1.00 0.00 H new ATOM 0 HB VAL A 34 5.250 -7.798 -17.230 1.00 0.00 H new ATOM 0 HG11 VAL A 34 6.556 -9.717 -18.311 1.00 0.00 H new ATOM 0 HG12 VAL A 34 5.490 -8.884 -19.468 1.00 0.00 H new ATOM 0 HG13 VAL A 34 7.237 -8.544 -19.464 1.00 0.00 H new ATOM 0 HG21 VAL A 34 7.418 -8.667 -16.397 1.00 0.00 H new ATOM 0 HG22 VAL A 34 8.254 -7.437 -17.374 1.00 0.00 H new ATOM 0 HG23 VAL A 34 7.166 -6.939 -16.056 1.00 0.00 H new ATOM 501 N SER A 35 4.057 -4.898 -17.758 1.00 0.00 N ATOM 502 CA SER A 35 3.390 -3.984 -16.833 1.00 0.00 C ATOM 503 C SER A 35 3.104 -4.702 -15.508 1.00 0.00 C ATOM 504 O SER A 35 2.383 -5.703 -15.495 1.00 0.00 O ATOM 505 CB SER A 35 2.095 -3.416 -17.443 1.00 0.00 C ATOM 506 OG SER A 35 1.682 -4.111 -18.614 1.00 0.00 O ATOM 0 H SER A 35 3.470 -5.221 -18.527 1.00 0.00 H new ATOM 0 HA SER A 35 4.054 -3.141 -16.641 1.00 0.00 H new ATOM 0 HB2 SER A 35 1.299 -3.462 -16.700 1.00 0.00 H new ATOM 0 HB3 SER A 35 2.245 -2.364 -17.685 1.00 0.00 H new ATOM 0 HG SER A 35 0.856 -3.711 -18.958 1.00 0.00 H new ATOM 512 N ARG A 36 3.647 -4.200 -14.390 1.00 0.00 N ATOM 513 CA ARG A 36 3.420 -4.746 -13.040 1.00 0.00 C ATOM 514 C ARG A 36 2.575 -3.783 -12.231 1.00 0.00 C ATOM 515 O ARG A 36 2.828 -2.581 -12.240 1.00 0.00 O ATOM 516 CB ARG A 36 4.745 -5.020 -12.306 1.00 0.00 C ATOM 517 CG ARG A 36 5.765 -5.788 -13.154 1.00 0.00 C ATOM 518 CD ARG A 36 6.717 -6.660 -12.313 1.00 0.00 C ATOM 519 NE ARG A 36 6.796 -8.041 -12.836 1.00 0.00 N ATOM 520 CZ ARG A 36 5.877 -8.991 -12.752 1.00 0.00 C ATOM 521 NH1 ARG A 36 4.748 -8.818 -12.124 1.00 0.00 N ATOM 522 NH2 ARG A 36 6.071 -10.150 -13.309 1.00 0.00 N ATOM 0 H ARG A 36 4.267 -3.390 -14.396 1.00 0.00 H new ATOM 0 HA ARG A 36 2.896 -5.695 -13.149 1.00 0.00 H new ATOM 0 HB2 ARG A 36 5.183 -4.071 -11.996 1.00 0.00 H new ATOM 0 HB3 ARG A 36 4.538 -5.587 -11.398 1.00 0.00 H new ATOM 0 HG2 ARG A 36 5.234 -6.422 -13.864 1.00 0.00 H new ATOM 0 HG3 ARG A 36 6.352 -5.078 -13.737 1.00 0.00 H new ATOM 0 HD2 ARG A 36 7.712 -6.214 -12.309 1.00 0.00 H new ATOM 0 HD3 ARG A 36 6.374 -6.681 -11.279 1.00 0.00 H new ATOM 0 HE ARG A 36 7.659 -8.291 -13.318 1.00 0.00 H new ATOM 0 HH11 ARG A 36 4.546 -7.925 -11.674 1.00 0.00 H new ATOM 0 HH12 ARG A 36 4.066 -9.576 -12.082 1.00 0.00 H new ATOM 0 HH21 ARG A 36 6.937 -10.334 -13.816 1.00 0.00 H new ATOM 0 HH22 ARG A 36 5.357 -10.875 -13.239 1.00 0.00 H new ATOM 536 N ALA A 37 1.573 -4.309 -11.542 1.00 0.00 N ATOM 537 CA ALA A 37 0.706 -3.532 -10.670 1.00 0.00 C ATOM 538 C ALA A 37 1.413 -3.126 -9.364 1.00 0.00 C ATOM 539 O ALA A 37 2.139 -3.916 -8.753 1.00 0.00 O ATOM 540 CB ALA A 37 -0.555 -4.363 -10.428 1.00 0.00 C ATOM 0 H ALA A 37 1.337 -5.301 -11.574 1.00 0.00 H new ATOM 0 HA ALA A 37 0.438 -2.587 -11.143 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -1.234 -3.813 -9.776 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -1.048 -4.562 -11.380 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -0.284 -5.307 -9.956 1.00 0.00 H new ATOM 546 N TYR A 38 1.147 -1.896 -8.921 1.00 0.00 N ATOM 547 CA TYR A 38 1.664 -1.309 -7.690 1.00 0.00 C ATOM 548 C TYR A 38 0.598 -0.462 -6.982 1.00 0.00 C ATOM 549 O TYR A 38 -0.032 0.392 -7.609 1.00 0.00 O ATOM 550 CB TYR A 38 2.882 -0.436 -8.027 1.00 0.00 C ATOM 551 CG TYR A 38 4.130 -1.209 -8.416 1.00 0.00 C ATOM 552 CD1 TYR A 38 4.949 -1.751 -7.409 1.00 0.00 C ATOM 553 CD2 TYR A 38 4.482 -1.392 -9.767 1.00 0.00 C ATOM 554 CE1 TYR A 38 6.093 -2.501 -7.739 1.00 0.00 C ATOM 555 CE2 TYR A 38 5.646 -2.105 -10.104 1.00 0.00 C ATOM 556 CZ TYR A 38 6.438 -2.688 -9.096 1.00 0.00 C ATOM 557 OH TYR A 38 7.518 -3.436 -9.444 1.00 0.00 O ATOM 0 H TYR A 38 0.539 -1.257 -9.434 1.00 0.00 H new ATOM 0 HA TYR A 38 1.951 -2.115 -7.014 1.00 0.00 H new ATOM 0 HB2 TYR A 38 2.616 0.234 -8.845 1.00 0.00 H new ATOM 0 HB3 TYR A 38 3.113 0.190 -7.165 1.00 0.00 H new ATOM 0 HD1 TYR A 38 4.697 -1.590 -6.371 1.00 0.00 H new ATOM 0 HD2 TYR A 38 3.856 -0.984 -10.547 1.00 0.00 H new ATOM 0 HE1 TYR A 38 6.704 -2.931 -6.959 1.00 0.00 H new ATOM 0 HE2 TYR A 38 5.934 -2.206 -11.140 1.00 0.00 H new ATOM 0 HH TYR A 38 7.601 -3.456 -10.420 1.00 0.00 H new ATOM 567 N TYR A 39 0.373 -0.691 -5.685 1.00 0.00 N ATOM 568 CA TYR A 39 -0.549 0.121 -4.881 1.00 0.00 C ATOM 569 C TYR A 39 0.061 1.505 -4.631 1.00 0.00 C ATOM 570 O TYR A 39 1.133 1.607 -4.034 1.00 0.00 O ATOM 571 CB TYR A 39 -0.849 -0.545 -3.533 1.00 0.00 C ATOM 572 CG TYR A 39 -1.350 -1.972 -3.609 1.00 0.00 C ATOM 573 CD1 TYR A 39 -2.414 -2.312 -4.470 1.00 0.00 C ATOM 574 CD2 TYR A 39 -0.757 -2.956 -2.798 1.00 0.00 C ATOM 575 CE1 TYR A 39 -2.868 -3.645 -4.537 1.00 0.00 C ATOM 576 CE2 TYR A 39 -1.205 -4.284 -2.868 1.00 0.00 C ATOM 577 CZ TYR A 39 -2.252 -4.637 -3.746 1.00 0.00 C ATOM 578 OH TYR A 39 -2.636 -5.936 -3.859 1.00 0.00 O ATOM 0 H TYR A 39 0.823 -1.442 -5.162 1.00 0.00 H new ATOM 0 HA TYR A 39 -1.482 0.216 -5.437 1.00 0.00 H new ATOM 0 HB2 TYR A 39 0.058 -0.528 -2.929 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -1.592 0.055 -3.008 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -2.881 -1.551 -5.078 1.00 0.00 H new ATOM 0 HD2 TYR A 39 0.042 -2.690 -2.122 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -3.686 -3.906 -5.193 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -0.746 -5.039 -2.247 1.00 0.00 H new ATOM 0 HH TYR A 39 -2.109 -6.488 -3.243 1.00 0.00 H new ATOM 588 N GLN A 40 -0.611 2.559 -5.092 1.00 0.00 N ATOM 589 CA GLN A 40 -0.231 3.951 -4.853 1.00 0.00 C ATOM 590 C GLN A 40 -0.584 4.356 -3.412 1.00 0.00 C ATOM 591 O GLN A 40 -1.752 4.606 -3.118 1.00 0.00 O ATOM 592 CB GLN A 40 -0.978 4.866 -5.839 1.00 0.00 C ATOM 593 CG GLN A 40 -0.783 4.533 -7.324 1.00 0.00 C ATOM 594 CD GLN A 40 -1.632 5.455 -8.200 1.00 0.00 C ATOM 595 OE1 GLN A 40 -2.594 5.055 -8.841 1.00 0.00 O ATOM 596 NE2 GLN A 40 -1.328 6.734 -8.240 1.00 0.00 N ATOM 0 H GLN A 40 -1.456 2.466 -5.656 1.00 0.00 H new ATOM 0 HA GLN A 40 0.844 4.054 -4.999 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -2.043 4.824 -5.612 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -0.656 5.894 -5.669 1.00 0.00 H new ATOM 0 HG2 GLN A 40 0.269 4.637 -7.590 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -1.057 3.494 -7.508 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -0.529 7.085 -7.712 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -1.891 7.375 -8.799 1.00 0.00 H new ATOM 605 N VAL A 41 0.383 4.421 -2.497 1.00 0.00 N ATOM 606 CA VAL A 41 0.164 4.889 -1.116 1.00 0.00 C ATOM 607 C VAL A 41 0.467 6.380 -1.014 1.00 0.00 C ATOM 608 O VAL A 41 1.625 6.778 -1.110 1.00 0.00 O ATOM 609 CB VAL A 41 1.003 4.116 -0.079 1.00 0.00 C ATOM 610 CG1 VAL A 41 0.443 4.373 1.328 1.00 0.00 C ATOM 611 CG2 VAL A 41 0.995 2.609 -0.338 1.00 0.00 C ATOM 0 H VAL A 41 1.348 4.150 -2.688 1.00 0.00 H new ATOM 0 HA VAL A 41 -0.885 4.702 -0.884 1.00 0.00 H new ATOM 0 HB VAL A 41 2.030 4.472 -0.162 1.00 0.00 H new ATOM 0 HG11 VAL A 41 1.036 3.826 2.061 1.00 0.00 H new ATOM 0 HG12 VAL A 41 0.487 5.440 1.548 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -0.592 4.036 1.375 1.00 0.00 H new ATOM 0 HG21 VAL A 41 1.599 2.107 0.418 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -0.028 2.237 -0.290 1.00 0.00 H new ATOM 0 HG23 VAL A 41 1.409 2.407 -1.326 1.00 0.00 H new ATOM 621 N ASP A 42 -0.568 7.207 -0.874 1.00 0.00 N ATOM 622 CA ASP A 42 -0.453 8.655 -0.662 1.00 0.00 C ATOM 623 C ASP A 42 -0.460 8.967 0.849 1.00 0.00 C ATOM 624 O ASP A 42 -1.155 8.307 1.631 1.00 0.00 O ATOM 625 CB ASP A 42 -1.614 9.342 -1.398 1.00 0.00 C ATOM 626 CG ASP A 42 -1.590 10.874 -1.257 1.00 0.00 C ATOM 627 OD1 ASP A 42 -0.847 11.538 -2.018 1.00 0.00 O ATOM 628 OD2 ASP A 42 -2.338 11.415 -0.409 1.00 0.00 O ATOM 0 H ASP A 42 -1.535 6.884 -0.905 1.00 0.00 H new ATOM 0 HA ASP A 42 0.488 9.033 -1.062 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -1.574 9.079 -2.455 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -2.559 8.961 -1.011 1.00 0.00 H new ATOM 633 N PHE A 43 0.309 9.977 1.268 1.00 0.00 N ATOM 634 CA PHE A 43 0.455 10.378 2.676 1.00 0.00 C ATOM 635 C PHE A 43 0.051 11.851 2.880 1.00 0.00 C ATOM 636 O PHE A 43 0.350 12.683 2.015 1.00 0.00 O ATOM 637 CB PHE A 43 1.903 10.150 3.148 1.00 0.00 C ATOM 638 CG PHE A 43 2.522 8.842 2.691 1.00 0.00 C ATOM 639 CD1 PHE A 43 2.275 7.645 3.386 1.00 0.00 C ATOM 640 CD2 PHE A 43 3.319 8.820 1.532 1.00 0.00 C ATOM 641 CE1 PHE A 43 2.824 6.440 2.928 1.00 0.00 C ATOM 642 CE2 PHE A 43 3.878 7.617 1.075 1.00 0.00 C ATOM 643 CZ PHE A 43 3.632 6.427 1.779 1.00 0.00 C ATOM 0 H PHE A 43 0.859 10.551 0.628 1.00 0.00 H new ATOM 0 HA PHE A 43 -0.214 9.760 3.275 1.00 0.00 H new ATOM 0 HB2 PHE A 43 2.521 10.973 2.790 1.00 0.00 H new ATOM 0 HB3 PHE A 43 1.925 10.185 4.237 1.00 0.00 H new ATOM 0 HD1 PHE A 43 1.661 7.654 4.274 1.00 0.00 H new ATOM 0 HD2 PHE A 43 3.502 9.736 0.990 1.00 0.00 H new ATOM 0 HE1 PHE A 43 2.626 5.521 3.459 1.00 0.00 H new ATOM 0 HE2 PHE A 43 4.493 7.606 0.188 1.00 0.00 H new ATOM 0 HZ PHE A 43 4.065 5.499 1.436 1.00 0.00 H new ATOM 653 N PRO A 44 -0.584 12.212 4.012 1.00 0.00 N ATOM 654 CA PRO A 44 -0.983 13.593 4.286 1.00 0.00 C ATOM 655 C PRO A 44 0.227 14.517 4.512 1.00 0.00 C ATOM 656 O PRO A 44 1.343 14.073 4.800 1.00 0.00 O ATOM 657 CB PRO A 44 -1.895 13.510 5.516 1.00 0.00 C ATOM 658 CG PRO A 44 -1.392 12.269 6.250 1.00 0.00 C ATOM 659 CD PRO A 44 -0.977 11.339 5.111 1.00 0.00 C ATOM 0 HA PRO A 44 -1.501 14.037 3.436 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -1.815 14.403 6.136 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -2.943 13.412 5.233 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -0.554 12.501 6.907 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -2.170 11.824 6.871 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -0.152 10.694 5.413 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -1.800 10.687 4.818 1.00 0.00 H new ATOM 667 N GLY A 45 0.002 15.828 4.382 1.00 0.00 N ATOM 668 CA GLY A 45 1.018 16.880 4.536 1.00 0.00 C ATOM 669 C GLY A 45 1.929 17.108 3.318 1.00 0.00 C ATOM 670 O GLY A 45 2.671 18.093 3.295 1.00 0.00 O ATOM 0 H GLY A 45 -0.921 16.201 4.160 1.00 0.00 H new ATOM 0 HA2 GLY A 45 0.512 17.817 4.769 1.00 0.00 H new ATOM 0 HA3 GLY A 45 1.644 16.633 5.394 1.00 0.00 H new ATOM 674 N SER A 46 1.887 16.235 2.303 1.00 0.00 N ATOM 675 CA SER A 46 2.655 16.351 1.052 1.00 0.00 C ATOM 676 C SER A 46 1.986 15.612 -0.123 1.00 0.00 C ATOM 677 O SER A 46 0.847 15.149 -0.015 1.00 0.00 O ATOM 678 CB SER A 46 4.086 15.832 1.280 1.00 0.00 C ATOM 679 OG SER A 46 4.964 16.423 0.335 1.00 0.00 O ATOM 0 H SER A 46 1.300 15.401 2.329 1.00 0.00 H new ATOM 0 HA SER A 46 2.686 17.405 0.775 1.00 0.00 H new ATOM 0 HB2 SER A 46 4.412 16.069 2.293 1.00 0.00 H new ATOM 0 HB3 SER A 46 4.109 14.747 1.184 1.00 0.00 H new ATOM 0 HG SER A 46 5.875 16.092 0.483 1.00 0.00 H new ATOM 685 N ARG A 47 2.691 15.509 -1.259 1.00 0.00 N ATOM 686 CA ARG A 47 2.306 14.764 -2.480 1.00 0.00 C ATOM 687 C ARG A 47 3.134 13.490 -2.695 1.00 0.00 C ATOM 688 O ARG A 47 3.038 12.862 -3.749 1.00 0.00 O ATOM 689 CB ARG A 47 2.354 15.710 -3.700 1.00 0.00 C ATOM 690 CG ARG A 47 1.192 16.718 -3.691 1.00 0.00 C ATOM 691 CD ARG A 47 -0.096 16.115 -4.276 1.00 0.00 C ATOM 692 NE ARG A 47 -1.303 16.747 -3.706 1.00 0.00 N ATOM 693 CZ ARG A 47 -2.534 16.717 -4.186 1.00 0.00 C ATOM 694 NH1 ARG A 47 -2.822 16.184 -5.340 1.00 0.00 N ATOM 695 NH2 ARG A 47 -3.516 17.227 -3.499 1.00 0.00 N ATOM 0 H ARG A 47 3.597 15.967 -1.362 1.00 0.00 H new ATOM 0 HA ARG A 47 1.282 14.413 -2.350 1.00 0.00 H new ATOM 0 HB2 ARG A 47 3.302 16.249 -3.705 1.00 0.00 H new ATOM 0 HB3 ARG A 47 2.317 15.122 -4.617 1.00 0.00 H new ATOM 0 HG2 ARG A 47 1.006 17.049 -2.669 1.00 0.00 H new ATOM 0 HG3 ARG A 47 1.473 17.601 -4.265 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -0.097 16.240 -5.359 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -0.119 15.043 -4.078 1.00 0.00 H new ATOM 0 HE ARG A 47 -1.171 17.268 -2.839 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -2.084 15.769 -5.909 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -3.786 16.181 -5.674 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -3.336 17.651 -2.589 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -4.465 17.203 -3.871 1.00 0.00 H new ATOM 709 N SER A 48 3.947 13.094 -1.711 1.00 0.00 N ATOM 710 CA SER A 48 4.718 11.841 -1.734 1.00 0.00 C ATOM 711 C SER A 48 3.820 10.626 -1.962 1.00 0.00 C ATOM 712 O SER A 48 2.787 10.476 -1.310 1.00 0.00 O ATOM 713 CB SER A 48 5.483 11.636 -0.421 1.00 0.00 C ATOM 714 OG SER A 48 6.630 12.468 -0.391 1.00 0.00 O ATOM 0 H SER A 48 4.092 13.641 -0.862 1.00 0.00 H new ATOM 0 HA SER A 48 5.421 11.930 -2.563 1.00 0.00 H new ATOM 0 HB2 SER A 48 4.836 11.865 0.426 1.00 0.00 H new ATOM 0 HB3 SER A 48 5.779 10.592 -0.323 1.00 0.00 H new ATOM 0 HG SER A 48 7.111 12.332 0.452 1.00 0.00 H new ATOM 720 N LYS A 49 4.233 9.752 -2.882 1.00 0.00 N ATOM 721 CA LYS A 49 3.560 8.484 -3.166 1.00 0.00 C ATOM 722 C LYS A 49 4.578 7.350 -3.075 1.00 0.00 C ATOM 723 O LYS A 49 5.716 7.519 -3.514 1.00 0.00 O ATOM 724 CB LYS A 49 2.866 8.496 -4.539 1.00 0.00 C ATOM 725 CG LYS A 49 1.846 9.645 -4.672 1.00 0.00 C ATOM 726 CD LYS A 49 0.827 9.458 -5.809 1.00 0.00 C ATOM 727 CE LYS A 49 1.182 10.117 -7.155 1.00 0.00 C ATOM 728 NZ LYS A 49 2.459 9.633 -7.747 1.00 0.00 N ATOM 0 H LYS A 49 5.059 9.909 -3.460 1.00 0.00 H new ATOM 0 HA LYS A 49 2.776 8.331 -2.425 1.00 0.00 H new ATOM 0 HB2 LYS A 49 3.618 8.589 -5.322 1.00 0.00 H new ATOM 0 HB3 LYS A 49 2.359 7.544 -4.695 1.00 0.00 H new ATOM 0 HG2 LYS A 49 1.307 9.748 -3.730 1.00 0.00 H new ATOM 0 HG3 LYS A 49 2.386 10.578 -4.834 1.00 0.00 H new ATOM 0 HD2 LYS A 49 0.692 8.389 -5.976 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -0.133 9.853 -5.477 1.00 0.00 H new ATOM 0 HE2 LYS A 49 0.373 9.934 -7.862 1.00 0.00 H new ATOM 0 HE3 LYS A 49 1.244 11.196 -7.014 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 2.630 10.121 -8.649 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 3.242 9.831 -7.092 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 2.398 8.608 -7.914 1.00 0.00 H new ATOM 742 N ALA A 50 4.169 6.195 -2.559 1.00 0.00 N ATOM 743 CA ALA A 50 4.972 4.968 -2.485 1.00 0.00 C ATOM 744 C ALA A 50 4.271 3.840 -3.248 1.00 0.00 C ATOM 745 O ALA A 50 3.067 3.649 -3.101 1.00 0.00 O ATOM 746 CB ALA A 50 5.212 4.601 -1.011 1.00 0.00 C ATOM 0 H ALA A 50 3.235 6.078 -2.165 1.00 0.00 H new ATOM 0 HA ALA A 50 5.943 5.128 -2.954 1.00 0.00 H new ATOM 0 HB1 ALA A 50 5.808 3.690 -0.955 1.00 0.00 H new ATOM 0 HB2 ALA A 50 5.744 5.413 -0.516 1.00 0.00 H new ATOM 0 HB3 ALA A 50 4.255 4.439 -0.516 1.00 0.00 H new ATOM 752 N TYR A 51 5.008 3.124 -4.095 1.00 0.00 N ATOM 753 CA TYR A 51 4.469 2.096 -4.994 1.00 0.00 C ATOM 754 C TYR A 51 4.774 0.697 -4.446 1.00 0.00 C ATOM 755 O TYR A 51 5.906 0.215 -4.538 1.00 0.00 O ATOM 756 CB TYR A 51 5.052 2.289 -6.410 1.00 0.00 C ATOM 757 CG TYR A 51 4.269 3.201 -7.340 1.00 0.00 C ATOM 758 CD1 TYR A 51 3.776 4.443 -6.893 1.00 0.00 C ATOM 759 CD2 TYR A 51 4.043 2.804 -8.674 1.00 0.00 C ATOM 760 CE1 TYR A 51 3.038 5.270 -7.759 1.00 0.00 C ATOM 761 CE2 TYR A 51 3.300 3.626 -9.544 1.00 0.00 C ATOM 762 CZ TYR A 51 2.791 4.859 -9.089 1.00 0.00 C ATOM 763 OH TYR A 51 2.066 5.635 -9.942 1.00 0.00 O ATOM 0 H TYR A 51 6.018 3.242 -4.180 1.00 0.00 H new ATOM 0 HA TYR A 51 3.385 2.196 -5.054 1.00 0.00 H new ATOM 0 HB2 TYR A 51 6.063 2.685 -6.313 1.00 0.00 H new ATOM 0 HB3 TYR A 51 5.137 1.310 -6.882 1.00 0.00 H new ATOM 0 HD1 TYR A 51 3.966 4.762 -5.879 1.00 0.00 H new ATOM 0 HD2 TYR A 51 4.441 1.866 -9.030 1.00 0.00 H new ATOM 0 HE1 TYR A 51 2.660 6.219 -7.408 1.00 0.00 H new ATOM 0 HE2 TYR A 51 3.120 3.311 -10.561 1.00 0.00 H new ATOM 0 HH TYR A 51 2.001 5.191 -10.813 1.00 0.00 H new ATOM 773 N VAL A 52 3.774 0.049 -3.843 1.00 0.00 N ATOM 774 CA VAL A 52 3.922 -1.261 -3.179 1.00 0.00 C ATOM 775 C VAL A 52 3.619 -2.411 -4.148 1.00 0.00 C ATOM 776 O VAL A 52 2.543 -2.403 -4.751 1.00 0.00 O ATOM 777 CB VAL A 52 2.991 -1.361 -1.961 1.00 0.00 C ATOM 778 CG1 VAL A 52 3.050 -2.759 -1.326 1.00 0.00 C ATOM 779 CG2 VAL A 52 3.352 -0.280 -0.922 1.00 0.00 C ATOM 0 H VAL A 52 2.824 0.419 -3.798 1.00 0.00 H new ATOM 0 HA VAL A 52 4.957 -1.344 -2.848 1.00 0.00 H new ATOM 0 HB VAL A 52 1.970 -1.194 -2.303 1.00 0.00 H new ATOM 0 HG11 VAL A 52 2.380 -2.797 -0.467 1.00 0.00 H new ATOM 0 HG12 VAL A 52 2.743 -3.505 -2.059 1.00 0.00 H new ATOM 0 HG13 VAL A 52 4.069 -2.968 -1.001 1.00 0.00 H new ATOM 0 HG21 VAL A 52 2.684 -0.362 -0.064 1.00 0.00 H new ATOM 0 HG22 VAL A 52 4.382 -0.420 -0.595 1.00 0.00 H new ATOM 0 HG23 VAL A 52 3.245 0.707 -1.372 1.00 0.00 H new ATOM 789 N PRO A 53 4.508 -3.413 -4.301 1.00 0.00 N ATOM 790 CA PRO A 53 4.287 -4.553 -5.192 1.00 0.00 C ATOM 791 C PRO A 53 3.109 -5.424 -4.735 1.00 0.00 C ATOM 792 O PRO A 53 3.091 -5.913 -3.605 1.00 0.00 O ATOM 793 CB PRO A 53 5.601 -5.343 -5.186 1.00 0.00 C ATOM 794 CG PRO A 53 6.239 -4.984 -3.846 1.00 0.00 C ATOM 795 CD PRO A 53 5.796 -3.542 -3.629 1.00 0.00 C ATOM 0 HA PRO A 53 4.022 -4.218 -6.195 1.00 0.00 H new ATOM 0 HB2 PRO A 53 5.423 -6.415 -5.269 1.00 0.00 H new ATOM 0 HB3 PRO A 53 6.241 -5.060 -6.022 1.00 0.00 H new ATOM 0 HG2 PRO A 53 5.891 -5.637 -3.046 1.00 0.00 H new ATOM 0 HG3 PRO A 53 7.325 -5.072 -3.880 1.00 0.00 H new ATOM 0 HD2 PRO A 53 5.706 -3.317 -2.566 1.00 0.00 H new ATOM 0 HD3 PRO A 53 6.524 -2.844 -4.042 1.00 0.00 H new ATOM 803 N VAL A 54 2.151 -5.675 -5.633 1.00 0.00 N ATOM 804 CA VAL A 54 1.000 -6.568 -5.371 1.00 0.00 C ATOM 805 C VAL A 54 1.395 -8.039 -5.149 1.00 0.00 C ATOM 806 O VAL A 54 0.658 -8.798 -4.521 1.00 0.00 O ATOM 807 CB VAL A 54 -0.053 -6.483 -6.493 1.00 0.00 C ATOM 808 CG1 VAL A 54 -0.539 -5.044 -6.701 1.00 0.00 C ATOM 809 CG2 VAL A 54 0.455 -7.010 -7.841 1.00 0.00 C ATOM 0 H VAL A 54 2.145 -5.267 -6.568 1.00 0.00 H new ATOM 0 HA VAL A 54 0.570 -6.204 -4.438 1.00 0.00 H new ATOM 0 HB VAL A 54 -0.873 -7.118 -6.156 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -1.281 -5.022 -7.500 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -0.988 -4.675 -5.779 1.00 0.00 H new ATOM 0 HG13 VAL A 54 0.305 -4.410 -6.973 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -0.335 -6.922 -8.587 1.00 0.00 H new ATOM 0 HG22 VAL A 54 1.320 -6.427 -8.157 1.00 0.00 H new ATOM 0 HG23 VAL A 54 0.741 -8.057 -7.738 1.00 0.00 H new ATOM 819 N GLU A 55 2.562 -8.446 -5.659 1.00 0.00 N ATOM 820 CA GLU A 55 3.123 -9.804 -5.558 1.00 0.00 C ATOM 821 C GLU A 55 3.579 -10.135 -4.130 1.00 0.00 C ATOM 822 O GLU A 55 3.270 -11.204 -3.597 1.00 0.00 O ATOM 823 CB GLU A 55 4.334 -9.917 -6.503 1.00 0.00 C ATOM 824 CG GLU A 55 3.982 -9.782 -7.993 1.00 0.00 C ATOM 825 CD GLU A 55 3.600 -11.114 -8.676 1.00 0.00 C ATOM 826 OE1 GLU A 55 3.021 -12.016 -8.021 1.00 0.00 O ATOM 827 OE2 GLU A 55 3.867 -11.256 -9.895 1.00 0.00 O ATOM 0 H GLU A 55 3.171 -7.812 -6.177 1.00 0.00 H new ATOM 0 HA GLU A 55 2.340 -10.510 -5.835 1.00 0.00 H new ATOM 0 HB2 GLU A 55 5.059 -9.147 -6.241 1.00 0.00 H new ATOM 0 HB3 GLU A 55 4.819 -10.880 -6.341 1.00 0.00 H new ATOM 0 HG2 GLU A 55 3.153 -9.082 -8.097 1.00 0.00 H new ATOM 0 HG3 GLU A 55 4.833 -9.348 -8.518 1.00 0.00 H new ATOM 834 N ALA A 56 4.315 -9.204 -3.514 1.00 0.00 N ATOM 835 CA ALA A 56 4.850 -9.324 -2.153 1.00 0.00 C ATOM 836 C ALA A 56 4.675 -8.007 -1.359 1.00 0.00 C ATOM 837 O ALA A 56 5.661 -7.340 -1.031 1.00 0.00 O ATOM 838 CB ALA A 56 6.320 -9.769 -2.281 1.00 0.00 C ATOM 0 H ALA A 56 4.562 -8.321 -3.961 1.00 0.00 H new ATOM 0 HA ALA A 56 4.300 -10.068 -1.578 1.00 0.00 H new ATOM 0 HB1 ALA A 56 6.757 -9.871 -1.288 1.00 0.00 H new ATOM 0 HB2 ALA A 56 6.366 -10.728 -2.798 1.00 0.00 H new ATOM 0 HB3 ALA A 56 6.878 -9.024 -2.848 1.00 0.00 H new ATOM 844 N PRO A 57 3.437 -7.643 -0.970 1.00 0.00 N ATOM 845 CA PRO A 57 3.161 -6.370 -0.300 1.00 0.00 C ATOM 846 C PRO A 57 3.703 -6.348 1.137 1.00 0.00 C ATOM 847 O PRO A 57 4.165 -5.313 1.613 1.00 0.00 O ATOM 848 CB PRO A 57 1.642 -6.199 -0.377 1.00 0.00 C ATOM 849 CG PRO A 57 1.112 -7.631 -0.451 1.00 0.00 C ATOM 850 CD PRO A 57 2.195 -8.352 -1.251 1.00 0.00 C ATOM 0 HA PRO A 57 3.669 -5.534 -0.781 1.00 0.00 H new ATOM 0 HB2 PRO A 57 1.255 -5.675 0.497 1.00 0.00 H new ATOM 0 HB3 PRO A 57 1.349 -5.619 -1.252 1.00 0.00 H new ATOM 0 HG2 PRO A 57 0.984 -8.066 0.540 1.00 0.00 H new ATOM 0 HG3 PRO A 57 0.143 -7.678 -0.948 1.00 0.00 H new ATOM 0 HD2 PRO A 57 2.267 -9.399 -0.956 1.00 0.00 H new ATOM 0 HD3 PRO A 57 1.969 -8.336 -2.317 1.00 0.00 H new ATOM 858 N HIS A 58 3.717 -7.498 1.821 1.00 0.00 N ATOM 859 CA HIS A 58 4.296 -7.652 3.165 1.00 0.00 C ATOM 860 C HIS A 58 5.835 -7.581 3.176 1.00 0.00 C ATOM 861 O HIS A 58 6.417 -7.200 4.190 1.00 0.00 O ATOM 862 CB HIS A 58 3.783 -8.962 3.794 1.00 0.00 C ATOM 863 CG HIS A 58 4.074 -10.205 2.982 1.00 0.00 C ATOM 864 ND1 HIS A 58 5.284 -10.875 2.916 1.00 0.00 N ATOM 865 CD2 HIS A 58 3.177 -10.862 2.185 1.00 0.00 C ATOM 866 CE1 HIS A 58 5.128 -11.912 2.066 1.00 0.00 C ATOM 867 NE2 HIS A 58 3.855 -11.929 1.617 1.00 0.00 N ATOM 0 H HIS A 58 3.321 -8.363 1.452 1.00 0.00 H new ATOM 0 HA HIS A 58 3.966 -6.806 3.768 1.00 0.00 H new ATOM 0 HB2 HIS A 58 4.231 -9.076 4.781 1.00 0.00 H new ATOM 0 HB3 HIS A 58 2.706 -8.883 3.940 1.00 0.00 H new ATOM 0 HD2 HIS A 58 2.141 -10.600 2.029 1.00 0.00 H new ATOM 0 HE1 HIS A 58 5.899 -12.616 1.789 1.00 0.00 H new ATOM 0 HE2 HIS A 58 3.459 -12.611 0.970 1.00 0.00 H new ATOM 876 N SER A 59 6.505 -7.916 2.065 1.00 0.00 N ATOM 877 CA SER A 59 7.977 -7.969 1.954 1.00 0.00 C ATOM 878 C SER A 59 8.645 -6.604 2.168 1.00 0.00 C ATOM 879 O SER A 59 9.669 -6.506 2.851 1.00 0.00 O ATOM 880 CB SER A 59 8.377 -8.554 0.591 1.00 0.00 C ATOM 881 OG SER A 59 9.781 -8.708 0.490 1.00 0.00 O ATOM 0 H SER A 59 6.032 -8.164 1.196 1.00 0.00 H new ATOM 0 HA SER A 59 8.335 -8.617 2.754 1.00 0.00 H new ATOM 0 HB2 SER A 59 7.892 -9.520 0.451 1.00 0.00 H new ATOM 0 HB3 SER A 59 8.022 -7.901 -0.206 1.00 0.00 H new ATOM 0 HG SER A 59 10.007 -9.083 -0.387 1.00 0.00 H new ATOM 887 N VAL A 60 8.032 -5.526 1.657 1.00 0.00 N ATOM 888 CA VAL A 60 8.484 -4.134 1.866 1.00 0.00 C ATOM 889 C VAL A 60 8.273 -3.636 3.313 1.00 0.00 C ATOM 890 O VAL A 60 8.809 -2.600 3.706 1.00 0.00 O ATOM 891 CB VAL A 60 7.816 -3.210 0.817 1.00 0.00 C ATOM 892 CG1 VAL A 60 6.299 -3.072 1.010 1.00 0.00 C ATOM 893 CG2 VAL A 60 8.458 -1.821 0.719 1.00 0.00 C ATOM 0 H VAL A 60 7.195 -5.593 1.078 1.00 0.00 H new ATOM 0 HA VAL A 60 9.564 -4.106 1.720 1.00 0.00 H new ATOM 0 HB VAL A 60 7.993 -3.721 -0.129 1.00 0.00 H new ATOM 0 HG11 VAL A 60 5.893 -2.412 0.243 1.00 0.00 H new ATOM 0 HG12 VAL A 60 5.831 -4.053 0.929 1.00 0.00 H new ATOM 0 HG13 VAL A 60 6.094 -2.653 1.995 1.00 0.00 H new ATOM 0 HG21 VAL A 60 7.937 -1.232 -0.035 1.00 0.00 H new ATOM 0 HG22 VAL A 60 8.388 -1.319 1.684 1.00 0.00 H new ATOM 0 HG23 VAL A 60 9.506 -1.924 0.439 1.00 0.00 H new ATOM 903 N GLY A 61 7.512 -4.380 4.127 1.00 0.00 N ATOM 904 CA GLY A 61 7.153 -4.054 5.513 1.00 0.00 C ATOM 905 C GLY A 61 5.754 -3.448 5.694 1.00 0.00 C ATOM 906 O GLY A 61 5.411 -3.037 6.804 1.00 0.00 O ATOM 0 H GLY A 61 7.111 -5.267 3.822 1.00 0.00 H new ATOM 0 HA2 GLY A 61 7.220 -4.961 6.113 1.00 0.00 H new ATOM 0 HA3 GLY A 61 7.890 -3.355 5.909 1.00 0.00 H new ATOM 910 N LEU A 62 4.940 -3.376 4.632 1.00 0.00 N ATOM 911 CA LEU A 62 3.559 -2.876 4.687 1.00 0.00 C ATOM 912 C LEU A 62 2.682 -3.815 5.542 1.00 0.00 C ATOM 913 O LEU A 62 2.631 -5.025 5.299 1.00 0.00 O ATOM 914 CB LEU A 62 2.991 -2.744 3.256 1.00 0.00 C ATOM 915 CG LEU A 62 1.917 -1.651 3.060 1.00 0.00 C ATOM 916 CD1 LEU A 62 1.255 -1.785 1.695 1.00 0.00 C ATOM 917 CD2 LEU A 62 0.806 -1.661 4.093 1.00 0.00 C ATOM 0 H LEU A 62 5.226 -3.667 3.697 1.00 0.00 H new ATOM 0 HA LEU A 62 3.555 -1.891 5.154 1.00 0.00 H new ATOM 0 HB2 LEU A 62 3.817 -2.542 2.574 1.00 0.00 H new ATOM 0 HB3 LEU A 62 2.564 -3.704 2.964 1.00 0.00 H new ATOM 0 HG LEU A 62 2.467 -0.716 3.163 1.00 0.00 H new ATOM 0 HD11 LEU A 62 0.502 -1.006 1.578 1.00 0.00 H new ATOM 0 HD12 LEU A 62 2.008 -1.682 0.914 1.00 0.00 H new ATOM 0 HD13 LEU A 62 0.780 -2.763 1.615 1.00 0.00 H new ATOM 0 HD21 LEU A 62 0.100 -0.860 3.875 1.00 0.00 H new ATOM 0 HD22 LEU A 62 0.289 -2.620 4.062 1.00 0.00 H new ATOM 0 HD23 LEU A 62 1.231 -1.510 5.086 1.00 0.00 H new ATOM 929 N ARG A 63 1.981 -3.255 6.533 1.00 0.00 N ATOM 930 CA ARG A 63 1.009 -3.938 7.405 1.00 0.00 C ATOM 931 C ARG A 63 -0.276 -3.122 7.533 1.00 0.00 C ATOM 932 O ARG A 63 -0.276 -1.902 7.355 1.00 0.00 O ATOM 933 CB ARG A 63 1.638 -4.206 8.791 1.00 0.00 C ATOM 934 CG ARG A 63 2.428 -5.520 8.831 1.00 0.00 C ATOM 935 CD ARG A 63 3.000 -5.807 10.228 1.00 0.00 C ATOM 936 NE ARG A 63 4.235 -5.045 10.508 1.00 0.00 N ATOM 937 CZ ARG A 63 5.464 -5.345 10.120 1.00 0.00 C ATOM 938 NH1 ARG A 63 5.716 -6.357 9.336 1.00 0.00 N ATOM 939 NH2 ARG A 63 6.478 -4.636 10.522 1.00 0.00 N ATOM 0 H ARG A 63 2.078 -2.266 6.763 1.00 0.00 H new ATOM 0 HA ARG A 63 0.747 -4.895 6.953 1.00 0.00 H new ATOM 0 HB2 ARG A 63 2.299 -3.380 9.053 1.00 0.00 H new ATOM 0 HB3 ARG A 63 0.851 -4.235 9.544 1.00 0.00 H new ATOM 0 HG2 ARG A 63 1.779 -6.342 8.529 1.00 0.00 H new ATOM 0 HG3 ARG A 63 3.243 -5.475 8.108 1.00 0.00 H new ATOM 0 HD2 ARG A 63 2.250 -5.563 10.980 1.00 0.00 H new ATOM 0 HD3 ARG A 63 3.208 -6.873 10.319 1.00 0.00 H new ATOM 0 HE ARG A 63 4.128 -4.195 11.061 1.00 0.00 H new ATOM 0 HH11 ARG A 63 4.953 -6.946 9.002 1.00 0.00 H new ATOM 0 HH12 ARG A 63 6.676 -6.559 9.057 1.00 0.00 H new ATOM 0 HH21 ARG A 63 6.330 -3.840 11.142 1.00 0.00 H new ATOM 0 HH22 ARG A 63 7.421 -4.876 10.217 1.00 0.00 H new ATOM 953 N LYS A 64 -1.390 -3.791 7.840 1.00 0.00 N ATOM 954 CA LYS A 64 -2.680 -3.133 8.092 1.00 0.00 C ATOM 955 C LYS A 64 -2.610 -2.469 9.471 1.00 0.00 C ATOM 956 O LYS A 64 -2.126 -3.089 10.423 1.00 0.00 O ATOM 957 CB LYS A 64 -3.827 -4.161 8.001 1.00 0.00 C ATOM 958 CG LYS A 64 -5.067 -3.579 7.304 1.00 0.00 C ATOM 959 CD LYS A 64 -6.179 -4.635 7.225 1.00 0.00 C ATOM 960 CE LYS A 64 -7.355 -4.179 6.350 1.00 0.00 C ATOM 961 NZ LYS A 64 -8.451 -3.556 7.134 1.00 0.00 N ATOM 0 H LYS A 64 -1.426 -4.807 7.922 1.00 0.00 H new ATOM 0 HA LYS A 64 -2.882 -2.369 7.341 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -3.484 -5.040 7.456 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -4.097 -4.493 9.004 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -5.423 -2.706 7.851 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -4.804 -3.242 6.301 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -5.769 -5.562 6.824 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -6.540 -4.855 8.230 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -6.995 -3.466 5.609 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -7.748 -5.036 5.803 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -9.342 -4.059 6.946 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -8.228 -3.613 8.148 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -8.552 -2.558 6.858 1.00 0.00 H new ATOM 975 N ALA A 65 -3.045 -1.215 9.594 1.00 0.00 N ATOM 976 CA ALA A 65 -3.115 -0.539 10.889 1.00 0.00 C ATOM 977 C ALA A 65 -4.277 -1.107 11.736 1.00 0.00 C ATOM 978 O ALA A 65 -5.106 -1.886 11.251 1.00 0.00 O ATOM 979 CB ALA A 65 -3.236 0.974 10.661 1.00 0.00 C ATOM 0 H ALA A 65 -3.356 -0.644 8.808 1.00 0.00 H new ATOM 0 HA ALA A 65 -2.202 -0.721 11.456 1.00 0.00 H new ATOM 0 HB1 ALA A 65 -3.289 1.484 11.623 1.00 0.00 H new ATOM 0 HB2 ALA A 65 -2.366 1.330 10.109 1.00 0.00 H new ATOM 0 HB3 ALA A 65 -4.140 1.185 10.089 1.00 0.00 H new