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 Set 1.1: A 49 LYS NZ :NH3+ -178:sc= 0.381 (180deg=-0.0365) USER MOD Set 1.2: A 51 TYR OH : rot 30:sc= 0.405 USER MOD Set 2.1: A 46 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 48 SER OG : rot 180:sc= 0 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 180:sc= 0 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 32:sc= 0.0619 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 X(o=0,f=0) USER MOD Single : A 58 HIS : no HD1:sc= -0.2 X(o=-0.2,f=-0.15) USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 92 N PHE A 7 -4.452 -5.746 1.536 1.00 0.00 N ATOM 93 CA PHE A 7 -4.696 -4.367 1.986 1.00 0.00 C ATOM 94 C PHE A 7 -5.897 -3.712 1.276 1.00 0.00 C ATOM 95 O PHE A 7 -5.878 -3.488 0.063 1.00 0.00 O ATOM 96 CB PHE A 7 -3.415 -3.525 1.850 1.00 0.00 C ATOM 97 CG PHE A 7 -2.440 -3.715 3.002 1.00 0.00 C ATOM 98 CD1 PHE A 7 -2.864 -3.447 4.321 1.00 0.00 C ATOM 99 CD2 PHE A 7 -1.114 -4.137 2.774 1.00 0.00 C ATOM 100 CE1 PHE A 7 -1.985 -3.634 5.399 1.00 0.00 C ATOM 101 CE2 PHE A 7 -0.243 -4.333 3.863 1.00 0.00 C ATOM 102 CZ PHE A 7 -0.680 -4.083 5.171 1.00 0.00 C ATOM 0 HA PHE A 7 -4.966 -4.410 3.041 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -2.917 -3.784 0.916 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -3.687 -2.472 1.784 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -3.869 -3.096 4.502 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -0.767 -4.310 1.766 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -2.317 -3.431 6.406 1.00 0.00 H new ATOM 0 HE2 PHE A 7 0.766 -4.677 3.690 1.00 0.00 H new ATOM 0 HZ PHE A 7 -0.009 -4.237 6.003 1.00 0.00 H new ATOM 112 N ARG A 8 -6.953 -3.408 2.044 1.00 0.00 N ATOM 113 CA ARG A 8 -8.174 -2.698 1.605 1.00 0.00 C ATOM 114 C ARG A 8 -7.968 -1.176 1.477 1.00 0.00 C ATOM 115 O ARG A 8 -7.078 -0.621 2.128 1.00 0.00 O ATOM 116 CB ARG A 8 -9.309 -2.997 2.604 1.00 0.00 C ATOM 117 CG ARG A 8 -10.135 -4.208 2.162 1.00 0.00 C ATOM 118 CD ARG A 8 -11.159 -4.607 3.241 1.00 0.00 C ATOM 119 NE ARG A 8 -10.937 -5.984 3.730 1.00 0.00 N ATOM 120 CZ ARG A 8 -11.196 -7.115 3.098 1.00 0.00 C ATOM 121 NH1 ARG A 8 -11.749 -7.138 1.917 1.00 0.00 N ATOM 122 NH2 ARG A 8 -10.899 -8.260 3.643 1.00 0.00 N ATOM 0 H ARG A 8 -6.986 -3.659 3.032 1.00 0.00 H new ATOM 0 HA ARG A 8 -8.431 -3.060 0.610 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -8.887 -3.183 3.592 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -9.957 -2.125 2.693 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -10.654 -3.978 1.232 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -9.472 -5.049 1.957 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -11.095 -3.910 4.077 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -12.167 -4.525 2.833 1.00 0.00 H new ATOM 0 HE ARG A 8 -10.537 -6.071 4.664 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -11.996 -6.264 1.452 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -11.935 -8.030 1.458 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -10.463 -8.288 4.565 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -11.102 -9.128 3.148 1.00 0.00 H new ATOM 136 N PRO A 9 -8.806 -0.473 0.688 1.00 0.00 N ATOM 137 CA PRO A 9 -8.715 0.976 0.515 1.00 0.00 C ATOM 138 C PRO A 9 -9.153 1.715 1.793 1.00 0.00 C ATOM 139 O PRO A 9 -10.177 1.376 2.393 1.00 0.00 O ATOM 140 CB PRO A 9 -9.617 1.292 -0.682 1.00 0.00 C ATOM 141 CG PRO A 9 -10.688 0.204 -0.622 1.00 0.00 C ATOM 142 CD PRO A 9 -9.932 -1.007 -0.073 1.00 0.00 C ATOM 0 HA PRO A 9 -7.693 1.309 0.333 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -10.053 2.288 -0.604 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -9.064 1.259 -1.621 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -11.515 0.490 0.028 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -11.111 0.002 -1.606 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -10.578 -1.614 0.561 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -9.585 -1.649 -0.883 1.00 0.00 H new ATOM 150 N GLY A 10 -8.376 2.708 2.237 1.00 0.00 N ATOM 151 CA GLY A 10 -8.660 3.476 3.457 1.00 0.00 C ATOM 152 C GLY A 10 -8.150 2.832 4.754 1.00 0.00 C ATOM 153 O GLY A 10 -8.256 3.450 5.814 1.00 0.00 O ATOM 0 H GLY A 10 -7.526 3.005 1.758 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -8.214 4.466 3.359 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -9.738 3.619 3.538 1.00 0.00 H new ATOM 157 N ASP A 11 -7.603 1.610 4.702 1.00 0.00 N ATOM 158 CA ASP A 11 -7.037 0.928 5.874 1.00 0.00 C ATOM 159 C ASP A 11 -5.859 1.715 6.467 1.00 0.00 C ATOM 160 O ASP A 11 -4.943 2.134 5.751 1.00 0.00 O ATOM 161 CB ASP A 11 -6.562 -0.498 5.528 1.00 0.00 C ATOM 162 CG ASP A 11 -7.661 -1.577 5.554 1.00 0.00 C ATOM 163 OD1 ASP A 11 -8.869 -1.254 5.639 1.00 0.00 O ATOM 164 OD2 ASP A 11 -7.293 -2.777 5.528 1.00 0.00 O ATOM 0 H ASP A 11 -7.540 1.064 3.842 1.00 0.00 H new ATOM 0 HA ASP A 11 -7.837 0.868 6.612 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -6.112 -0.484 4.535 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -5.778 -0.783 6.229 1.00 0.00 H new ATOM 169 N LYS A 12 -5.886 1.902 7.791 1.00 0.00 N ATOM 170 CA LYS A 12 -4.818 2.530 8.579 1.00 0.00 C ATOM 171 C LYS A 12 -3.576 1.633 8.562 1.00 0.00 C ATOM 172 O LYS A 12 -3.543 0.601 9.233 1.00 0.00 O ATOM 173 CB LYS A 12 -5.325 2.804 10.018 1.00 0.00 C ATOM 174 CG LYS A 12 -5.615 4.294 10.287 1.00 0.00 C ATOM 175 CD LYS A 12 -4.762 4.829 11.447 1.00 0.00 C ATOM 176 CE LYS A 12 -4.866 6.356 11.533 1.00 0.00 C ATOM 177 NZ LYS A 12 -3.934 6.911 12.551 1.00 0.00 N ATOM 0 H LYS A 12 -6.678 1.611 8.363 1.00 0.00 H new ATOM 0 HA LYS A 12 -4.538 3.489 8.143 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.233 2.227 10.192 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.581 2.451 10.732 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -5.413 4.874 9.387 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -6.672 4.425 10.520 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.093 4.383 12.385 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -3.721 4.537 11.305 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -4.644 6.792 10.559 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -5.889 6.638 11.783 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -4.031 7.946 12.583 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -4.163 6.513 13.484 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -2.956 6.662 12.299 1.00 0.00 H new ATOM 191 N VAL A 13 -2.555 2.010 7.795 1.00 0.00 N ATOM 192 CA VAL A 13 -1.269 1.295 7.689 1.00 0.00 C ATOM 193 C VAL A 13 -0.106 2.201 8.100 1.00 0.00 C ATOM 194 O VAL A 13 -0.211 3.424 8.031 1.00 0.00 O ATOM 195 CB VAL A 13 -1.071 0.675 6.286 1.00 0.00 C ATOM 196 CG1 VAL A 13 -2.164 -0.343 5.964 1.00 0.00 C ATOM 197 CG2 VAL A 13 -1.047 1.709 5.151 1.00 0.00 C ATOM 0 H VAL A 13 -2.593 2.845 7.210 1.00 0.00 H new ATOM 0 HA VAL A 13 -1.289 0.460 8.389 1.00 0.00 H new ATOM 0 HB VAL A 13 -0.094 0.194 6.336 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -1.993 -0.758 4.971 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -2.143 -1.145 6.701 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -3.137 0.148 5.990 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -0.905 1.200 4.198 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -1.991 2.253 5.134 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -0.228 2.409 5.314 1.00 0.00 H new ATOM 207 N VAL A 14 1.013 1.620 8.534 1.00 0.00 N ATOM 208 CA VAL A 14 2.251 2.336 8.893 1.00 0.00 C ATOM 209 C VAL A 14 3.289 2.173 7.788 1.00 0.00 C ATOM 210 O VAL A 14 3.591 1.059 7.358 1.00 0.00 O ATOM 211 CB VAL A 14 2.799 1.930 10.281 1.00 0.00 C ATOM 212 CG1 VAL A 14 2.804 0.421 10.524 1.00 0.00 C ATOM 213 CG2 VAL A 14 4.231 2.431 10.531 1.00 0.00 C ATOM 0 H VAL A 14 1.092 0.610 8.651 1.00 0.00 H new ATOM 0 HA VAL A 14 2.009 3.395 8.981 1.00 0.00 H new ATOM 0 HB VAL A 14 2.104 2.408 10.971 1.00 0.00 H new ATOM 0 HG11 VAL A 14 3.202 0.214 11.518 1.00 0.00 H new ATOM 0 HG12 VAL A 14 1.786 0.038 10.453 1.00 0.00 H new ATOM 0 HG13 VAL A 14 3.428 -0.066 9.775 1.00 0.00 H new ATOM 0 HG21 VAL A 14 4.560 2.115 11.521 1.00 0.00 H new ATOM 0 HG22 VAL A 14 4.899 2.015 9.777 1.00 0.00 H new ATOM 0 HG23 VAL A 14 4.251 3.519 10.473 1.00 0.00 H new ATOM 223 N LEU A 15 3.828 3.307 7.331 1.00 0.00 N ATOM 224 CA LEU A 15 4.887 3.378 6.329 1.00 0.00 C ATOM 225 C LEU A 15 5.857 4.533 6.656 1.00 0.00 C ATOM 226 O LEU A 15 5.521 5.694 6.408 1.00 0.00 O ATOM 227 CB LEU A 15 4.232 3.526 4.945 1.00 0.00 C ATOM 228 CG LEU A 15 5.192 3.410 3.744 1.00 0.00 C ATOM 229 CD1 LEU A 15 6.248 2.311 3.883 1.00 0.00 C ATOM 230 CD2 LEU A 15 4.391 3.066 2.492 1.00 0.00 C ATOM 0 H LEU A 15 3.529 4.225 7.659 1.00 0.00 H new ATOM 0 HA LEU A 15 5.485 2.467 6.331 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.458 2.765 4.845 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.735 4.495 4.899 1.00 0.00 H new ATOM 0 HG LEU A 15 5.700 4.373 3.690 1.00 0.00 H new ATOM 0 HD11 LEU A 15 6.880 2.299 2.995 1.00 0.00 H new ATOM 0 HD12 LEU A 15 6.862 2.505 4.763 1.00 0.00 H new ATOM 0 HD13 LEU A 15 5.755 1.345 3.990 1.00 0.00 H new ATOM 0 HD21 LEU A 15 5.066 2.983 1.640 1.00 0.00 H new ATOM 0 HD22 LEU A 15 3.874 2.118 2.640 1.00 0.00 H new ATOM 0 HD23 LEU A 15 3.660 3.851 2.301 1.00 0.00 H new ATOM 242 N PRO A 16 7.030 4.277 7.267 1.00 0.00 N ATOM 243 CA PRO A 16 8.022 5.323 7.530 1.00 0.00 C ATOM 244 C PRO A 16 8.657 5.861 6.222 1.00 0.00 C ATOM 245 O PRO A 16 8.632 5.169 5.199 1.00 0.00 O ATOM 246 CB PRO A 16 9.048 4.672 8.464 1.00 0.00 C ATOM 247 CG PRO A 16 8.965 3.186 8.122 1.00 0.00 C ATOM 248 CD PRO A 16 7.497 2.985 7.753 1.00 0.00 C ATOM 0 HA PRO A 16 7.575 6.204 7.990 1.00 0.00 H new ATOM 0 HB2 PRO A 16 10.050 5.066 8.293 1.00 0.00 H new ATOM 0 HB3 PRO A 16 8.808 4.855 9.511 1.00 0.00 H new ATOM 0 HG2 PRO A 16 9.626 2.927 7.294 1.00 0.00 H new ATOM 0 HG3 PRO A 16 9.255 2.563 8.968 1.00 0.00 H new ATOM 0 HD2 PRO A 16 7.388 2.216 6.988 1.00 0.00 H new ATOM 0 HD3 PRO A 16 6.918 2.659 8.617 1.00 0.00 H new ATOM 256 N PRO A 17 9.249 7.076 6.234 1.00 0.00 N ATOM 257 CA PRO A 17 9.377 7.990 7.376 1.00 0.00 C ATOM 258 C PRO A 17 8.085 8.761 7.723 1.00 0.00 C ATOM 259 O PRO A 17 8.025 9.407 8.769 1.00 0.00 O ATOM 260 CB PRO A 17 10.500 8.952 6.973 1.00 0.00 C ATOM 261 CG PRO A 17 10.333 9.061 5.460 1.00 0.00 C ATOM 262 CD PRO A 17 9.916 7.644 5.067 1.00 0.00 C ATOM 0 HA PRO A 17 9.590 7.428 8.285 1.00 0.00 H new ATOM 0 HB2 PRO A 17 10.396 9.921 7.461 1.00 0.00 H new ATOM 0 HB3 PRO A 17 11.481 8.563 7.244 1.00 0.00 H new ATOM 0 HG2 PRO A 17 9.576 9.796 5.188 1.00 0.00 H new ATOM 0 HG3 PRO A 17 11.260 9.361 4.971 1.00 0.00 H new ATOM 0 HD2 PRO A 17 9.247 7.660 4.206 1.00 0.00 H new ATOM 0 HD3 PRO A 17 10.784 7.047 4.786 1.00 0.00 H new ATOM 270 N TYR A 18 7.041 8.672 6.888 1.00 0.00 N ATOM 271 CA TYR A 18 5.732 9.307 7.105 1.00 0.00 C ATOM 272 C TYR A 18 5.050 8.824 8.402 1.00 0.00 C ATOM 273 O TYR A 18 4.424 9.608 9.117 1.00 0.00 O ATOM 274 CB TYR A 18 4.821 9.042 5.892 1.00 0.00 C ATOM 275 CG TYR A 18 5.491 9.187 4.533 1.00 0.00 C ATOM 276 CD1 TYR A 18 5.805 10.467 4.037 1.00 0.00 C ATOM 277 CD2 TYR A 18 5.797 8.042 3.766 1.00 0.00 C ATOM 278 CE1 TYR A 18 6.409 10.605 2.772 1.00 0.00 C ATOM 279 CE2 TYR A 18 6.388 8.174 2.492 1.00 0.00 C ATOM 280 CZ TYR A 18 6.694 9.461 1.994 1.00 0.00 C ATOM 281 OH TYR A 18 7.259 9.606 0.764 1.00 0.00 O ATOM 0 H TYR A 18 7.084 8.141 6.018 1.00 0.00 H new ATOM 0 HA TYR A 18 5.900 10.378 7.216 1.00 0.00 H new ATOM 0 HB2 TYR A 18 4.418 8.033 5.974 1.00 0.00 H new ATOM 0 HB3 TYR A 18 3.975 9.728 5.937 1.00 0.00 H new ATOM 0 HD1 TYR A 18 5.582 11.344 4.627 1.00 0.00 H new ATOM 0 HD2 TYR A 18 5.577 7.059 4.157 1.00 0.00 H new ATOM 0 HE1 TYR A 18 6.655 11.587 2.396 1.00 0.00 H new ATOM 0 HE2 TYR A 18 6.605 7.297 1.901 1.00 0.00 H new ATOM 0 HH TYR A 18 7.392 8.724 0.359 1.00 0.00 H new ATOM 291 N GLY A 19 5.173 7.528 8.705 1.00 0.00 N ATOM 292 CA GLY A 19 4.684 6.857 9.920 1.00 0.00 C ATOM 293 C GLY A 19 3.237 6.358 9.835 1.00 0.00 C ATOM 294 O GLY A 19 2.865 5.430 10.551 1.00 0.00 O ATOM 0 H GLY A 19 5.643 6.879 8.074 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.334 6.010 10.138 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.768 7.547 10.759 1.00 0.00 H new ATOM 298 N VAL A 20 2.414 6.944 8.962 1.00 0.00 N ATOM 299 CA VAL A 20 1.031 6.531 8.672 1.00 0.00 C ATOM 300 C VAL A 20 0.748 6.783 7.191 1.00 0.00 C ATOM 301 O VAL A 20 0.959 7.895 6.705 1.00 0.00 O ATOM 302 CB VAL A 20 -0.011 7.295 9.524 1.00 0.00 C ATOM 303 CG1 VAL A 20 -1.437 6.803 9.233 1.00 0.00 C ATOM 304 CG2 VAL A 20 0.211 7.140 11.034 1.00 0.00 C ATOM 0 H VAL A 20 2.702 7.754 8.413 1.00 0.00 H new ATOM 0 HA VAL A 20 0.940 5.474 8.921 1.00 0.00 H new ATOM 0 HB VAL A 20 0.115 8.341 9.245 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -2.146 7.359 9.847 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -1.668 6.960 8.179 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -1.510 5.741 9.466 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -0.553 7.700 11.573 1.00 0.00 H new ATOM 0 HG22 VAL A 20 0.148 6.086 11.305 1.00 0.00 H new ATOM 0 HG23 VAL A 20 1.196 7.524 11.298 1.00 0.00 H new ATOM 314 N GLY A 21 0.275 5.761 6.482 1.00 0.00 N ATOM 315 CA GLY A 21 -0.158 5.811 5.084 1.00 0.00 C ATOM 316 C GLY A 21 -1.615 5.365 4.929 1.00 0.00 C ATOM 317 O GLY A 21 -2.198 4.755 5.830 1.00 0.00 O ATOM 0 H GLY A 21 0.178 4.829 6.885 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -0.045 6.826 4.704 1.00 0.00 H new ATOM 0 HA3 GLY A 21 0.485 5.171 4.480 1.00 0.00 H new ATOM 321 N VAL A 22 -2.193 5.645 3.761 1.00 0.00 N ATOM 322 CA VAL A 22 -3.548 5.239 3.360 1.00 0.00 C ATOM 323 C VAL A 22 -3.518 4.635 1.961 1.00 0.00 C ATOM 324 O VAL A 22 -3.129 5.300 1.001 1.00 0.00 O ATOM 325 CB VAL A 22 -4.531 6.427 3.408 1.00 0.00 C ATOM 326 CG1 VAL A 22 -5.894 6.064 2.814 1.00 0.00 C ATOM 327 CG2 VAL A 22 -4.785 6.875 4.851 1.00 0.00 C ATOM 0 H VAL A 22 -1.715 6.182 3.037 1.00 0.00 H new ATOM 0 HA VAL A 22 -3.899 4.489 4.069 1.00 0.00 H new ATOM 0 HB VAL A 22 -4.065 7.222 2.827 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -6.556 6.928 2.867 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -5.770 5.766 1.773 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -6.329 5.239 3.378 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -5.481 7.714 4.854 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -5.210 6.048 5.419 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -3.844 7.183 5.307 1.00 0.00 H new ATOM 337 N VAL A 23 -3.912 3.367 1.841 1.00 0.00 N ATOM 338 CA VAL A 23 -4.044 2.671 0.552 1.00 0.00 C ATOM 339 C VAL A 23 -5.233 3.247 -0.229 1.00 0.00 C ATOM 340 O VAL A 23 -6.351 3.278 0.286 1.00 0.00 O ATOM 341 CB VAL A 23 -4.217 1.154 0.765 1.00 0.00 C ATOM 342 CG1 VAL A 23 -4.281 0.432 -0.587 1.00 0.00 C ATOM 343 CG2 VAL A 23 -3.071 0.589 1.624 1.00 0.00 C ATOM 0 H VAL A 23 -4.152 2.784 2.643 1.00 0.00 H new ATOM 0 HA VAL A 23 -3.133 2.826 -0.026 1.00 0.00 H new ATOM 0 HB VAL A 23 -5.154 0.986 1.296 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -4.403 -0.639 -0.422 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -5.127 0.810 -1.161 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -3.358 0.611 -1.139 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -3.214 -0.483 1.761 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -2.119 0.767 1.124 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -3.068 1.082 2.596 1.00 0.00 H new ATOM 353 N ALA A 24 -5.011 3.708 -1.462 1.00 0.00 N ATOM 354 CA ALA A 24 -6.048 4.215 -2.365 1.00 0.00 C ATOM 355 C ALA A 24 -6.669 3.109 -3.245 1.00 0.00 C ATOM 356 O ALA A 24 -7.893 3.028 -3.368 1.00 0.00 O ATOM 357 CB ALA A 24 -5.432 5.324 -3.228 1.00 0.00 C ATOM 0 H ALA A 24 -4.078 3.740 -1.872 1.00 0.00 H new ATOM 0 HA ALA A 24 -6.869 4.609 -1.766 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -6.187 5.717 -3.909 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -5.070 6.127 -2.585 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -4.600 4.918 -3.804 1.00 0.00 H new ATOM 363 N GLY A 25 -5.836 2.257 -3.855 1.00 0.00 N ATOM 364 CA GLY A 25 -6.258 1.169 -4.749 1.00 0.00 C ATOM 365 C GLY A 25 -5.090 0.424 -5.409 1.00 0.00 C ATOM 366 O GLY A 25 -3.924 0.792 -5.240 1.00 0.00 O ATOM 0 H GLY A 25 -4.824 2.305 -3.738 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -6.857 0.457 -4.182 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -6.902 1.579 -5.527 1.00 0.00 H new ATOM 370 N ILE A 26 -5.408 -0.636 -6.159 1.00 0.00 N ATOM 371 CA ILE A 26 -4.447 -1.483 -6.879 1.00 0.00 C ATOM 372 C ILE A 26 -4.138 -0.861 -8.250 1.00 0.00 C ATOM 373 O ILE A 26 -4.958 -0.921 -9.170 1.00 0.00 O ATOM 374 CB ILE A 26 -4.943 -2.948 -7.024 1.00 0.00 C ATOM 375 CG1 ILE A 26 -5.071 -3.709 -5.683 1.00 0.00 C ATOM 376 CG2 ILE A 26 -3.918 -3.731 -7.862 1.00 0.00 C ATOM 377 CD1 ILE A 26 -6.261 -3.307 -4.804 1.00 0.00 C ATOM 0 H ILE A 26 -6.373 -0.940 -6.287 1.00 0.00 H new ATOM 0 HA ILE A 26 -3.530 -1.528 -6.291 1.00 0.00 H new ATOM 0 HB ILE A 26 -5.932 -2.885 -7.479 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -5.144 -4.775 -5.897 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -4.154 -3.560 -5.112 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -4.251 -4.763 -7.974 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -3.825 -3.271 -8.846 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -2.950 -3.715 -7.361 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -6.255 -3.901 -3.890 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -6.185 -2.250 -4.550 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -7.190 -3.484 -5.346 1.00 0.00 H new ATOM 389 N ALA A 27 -2.952 -0.269 -8.390 1.00 0.00 N ATOM 390 CA ALA A 27 -2.449 0.281 -9.648 1.00 0.00 C ATOM 391 C ALA A 27 -1.418 -0.681 -10.271 1.00 0.00 C ATOM 392 O ALA A 27 -0.350 -0.914 -9.704 1.00 0.00 O ATOM 393 CB ALA A 27 -1.843 1.660 -9.357 1.00 0.00 C ATOM 0 H ALA A 27 -2.300 -0.156 -7.614 1.00 0.00 H new ATOM 0 HA ALA A 27 -3.256 0.395 -10.372 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -1.460 2.092 -10.282 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -2.610 2.314 -8.941 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -1.028 1.555 -8.641 1.00 0.00 H new ATOM 399 N GLN A 28 -1.715 -1.248 -11.443 1.00 0.00 N ATOM 400 CA GLN A 28 -0.779 -2.098 -12.189 1.00 0.00 C ATOM 401 C GLN A 28 0.245 -1.273 -12.996 1.00 0.00 C ATOM 402 O GLN A 28 -0.127 -0.526 -13.904 1.00 0.00 O ATOM 403 CB GLN A 28 -1.535 -3.103 -13.073 1.00 0.00 C ATOM 404 CG GLN A 28 -2.492 -3.998 -12.263 1.00 0.00 C ATOM 405 CD GLN A 28 -2.676 -5.380 -12.888 1.00 0.00 C ATOM 406 OE1 GLN A 28 -3.711 -5.711 -13.453 1.00 0.00 O ATOM 407 NE2 GLN A 28 -1.686 -6.246 -12.802 1.00 0.00 N ATOM 0 H GLN A 28 -2.617 -1.131 -11.905 1.00 0.00 H new ATOM 0 HA GLN A 28 -0.203 -2.667 -11.459 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -2.102 -2.561 -13.830 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -0.816 -3.730 -13.601 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -2.108 -4.110 -11.249 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -3.462 -3.507 -12.183 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -0.818 -5.984 -12.334 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -1.788 -7.178 -13.203 1.00 0.00 H new ATOM 416 N ARG A 29 1.539 -1.410 -12.667 1.00 0.00 N ATOM 417 CA ARG A 29 2.685 -0.741 -13.323 1.00 0.00 C ATOM 418 C ARG A 29 3.405 -1.713 -14.272 1.00 0.00 C ATOM 419 O ARG A 29 3.776 -2.814 -13.861 1.00 0.00 O ATOM 420 CB ARG A 29 3.677 -0.220 -12.259 1.00 0.00 C ATOM 421 CG ARG A 29 3.102 0.744 -11.196 1.00 0.00 C ATOM 422 CD ARG A 29 3.587 2.198 -11.324 1.00 0.00 C ATOM 423 NE ARG A 29 2.839 2.977 -12.333 1.00 0.00 N ATOM 424 CZ ARG A 29 1.677 3.588 -12.169 1.00 0.00 C ATOM 425 NH1 ARG A 29 0.978 3.462 -11.077 1.00 0.00 N ATOM 426 NH2 ARG A 29 1.187 4.350 -13.103 1.00 0.00 N ATOM 0 H ARG A 29 1.834 -2.017 -11.902 1.00 0.00 H new ATOM 0 HA ARG A 29 2.306 0.101 -13.903 1.00 0.00 H new ATOM 0 HB2 ARG A 29 4.108 -1.079 -11.744 1.00 0.00 H new ATOM 0 HB3 ARG A 29 4.494 0.286 -12.773 1.00 0.00 H new ATOM 0 HG2 ARG A 29 2.014 0.730 -11.262 1.00 0.00 H new ATOM 0 HG3 ARG A 29 3.366 0.372 -10.206 1.00 0.00 H new ATOM 0 HD2 ARG A 29 3.497 2.690 -10.356 1.00 0.00 H new ATOM 0 HD3 ARG A 29 4.645 2.199 -11.585 1.00 0.00 H new ATOM 0 HE ARG A 29 3.265 3.052 -13.257 1.00 0.00 H new ATOM 0 HH11 ARG A 29 1.323 2.878 -10.315 1.00 0.00 H new ATOM 0 HH12 ARG A 29 0.086 3.947 -10.984 1.00 0.00 H new ATOM 0 HH21 ARG A 29 1.700 4.482 -13.975 1.00 0.00 H new ATOM 0 HH22 ARG A 29 0.290 4.815 -12.963 1.00 0.00 H new ATOM 440 N SER A 30 3.599 -1.325 -15.533 1.00 0.00 N ATOM 441 CA SER A 30 4.351 -2.086 -16.551 1.00 0.00 C ATOM 442 C SER A 30 5.863 -2.100 -16.265 1.00 0.00 C ATOM 443 O SER A 30 6.504 -1.045 -16.257 1.00 0.00 O ATOM 444 CB SER A 30 4.089 -1.487 -17.938 1.00 0.00 C ATOM 445 OG SER A 30 4.718 -2.276 -18.937 1.00 0.00 O ATOM 0 H SER A 30 3.228 -0.446 -15.893 1.00 0.00 H new ATOM 0 HA SER A 30 4.003 -3.118 -16.517 1.00 0.00 H new ATOM 0 HB2 SER A 30 3.016 -1.438 -18.125 1.00 0.00 H new ATOM 0 HB3 SER A 30 4.467 -0.465 -17.979 1.00 0.00 H new ATOM 0 HG SER A 30 4.544 -1.887 -19.819 1.00 0.00 H new ATOM 451 N VAL A 31 6.440 -3.284 -16.015 1.00 0.00 N ATOM 452 CA VAL A 31 7.869 -3.506 -15.708 1.00 0.00 C ATOM 453 C VAL A 31 8.371 -4.763 -16.434 1.00 0.00 C ATOM 454 O VAL A 31 7.773 -5.828 -16.307 1.00 0.00 O ATOM 455 CB VAL A 31 8.087 -3.641 -14.183 1.00 0.00 C ATOM 456 CG1 VAL A 31 9.570 -3.856 -13.850 1.00 0.00 C ATOM 457 CG2 VAL A 31 7.627 -2.391 -13.417 1.00 0.00 C ATOM 0 H VAL A 31 5.905 -4.153 -16.020 1.00 0.00 H new ATOM 0 HA VAL A 31 8.438 -2.644 -16.057 1.00 0.00 H new ATOM 0 HB VAL A 31 7.492 -4.502 -13.877 1.00 0.00 H new ATOM 0 HG11 VAL A 31 9.691 -3.947 -12.771 1.00 0.00 H new ATOM 0 HG12 VAL A 31 9.923 -4.767 -14.333 1.00 0.00 H new ATOM 0 HG13 VAL A 31 10.151 -3.006 -14.210 1.00 0.00 H new ATOM 0 HG21 VAL A 31 7.800 -2.534 -12.350 1.00 0.00 H new ATOM 0 HG22 VAL A 31 8.190 -1.524 -13.763 1.00 0.00 H new ATOM 0 HG23 VAL A 31 6.564 -2.227 -13.593 1.00 0.00 H new ATOM 467 N SER A 32 9.453 -4.666 -17.219 1.00 0.00 N ATOM 468 CA SER A 32 9.999 -5.775 -18.040 1.00 0.00 C ATOM 469 C SER A 32 8.963 -6.454 -18.966 1.00 0.00 C ATOM 470 O SER A 32 9.092 -7.631 -19.313 1.00 0.00 O ATOM 471 CB SER A 32 10.737 -6.794 -17.152 1.00 0.00 C ATOM 472 OG SER A 32 11.851 -6.181 -16.514 1.00 0.00 O ATOM 0 H SER A 32 9.989 -3.803 -17.308 1.00 0.00 H new ATOM 0 HA SER A 32 10.717 -5.321 -18.723 1.00 0.00 H new ATOM 0 HB2 SER A 32 10.055 -7.193 -16.402 1.00 0.00 H new ATOM 0 HB3 SER A 32 11.074 -7.636 -17.757 1.00 0.00 H new ATOM 0 HG SER A 32 12.309 -6.840 -15.952 1.00 0.00 H new ATOM 478 N GLY A 33 7.914 -5.724 -19.364 1.00 0.00 N ATOM 479 CA GLY A 33 6.813 -6.194 -20.217 1.00 0.00 C ATOM 480 C GLY A 33 5.654 -6.881 -19.476 1.00 0.00 C ATOM 481 O GLY A 33 4.643 -7.203 -20.106 1.00 0.00 O ATOM 0 H GLY A 33 7.804 -4.748 -19.089 1.00 0.00 H new ATOM 0 HA2 GLY A 33 6.415 -5.343 -20.770 1.00 0.00 H new ATOM 0 HA3 GLY A 33 7.217 -6.891 -20.952 1.00 0.00 H new ATOM 485 N VAL A 34 5.762 -7.090 -18.157 1.00 0.00 N ATOM 486 CA VAL A 34 4.706 -7.638 -17.285 1.00 0.00 C ATOM 487 C VAL A 34 4.154 -6.541 -16.373 1.00 0.00 C ATOM 488 O VAL A 34 4.904 -5.812 -15.721 1.00 0.00 O ATOM 489 CB VAL A 34 5.192 -8.883 -16.501 1.00 0.00 C ATOM 490 CG1 VAL A 34 6.434 -8.663 -15.627 1.00 0.00 C ATOM 491 CG2 VAL A 34 4.079 -9.455 -15.613 1.00 0.00 C ATOM 0 H VAL A 34 6.618 -6.875 -17.646 1.00 0.00 H new ATOM 0 HA VAL A 34 3.886 -7.988 -17.912 1.00 0.00 H new ATOM 0 HB VAL A 34 5.473 -9.585 -17.286 1.00 0.00 H new ATOM 0 HG11 VAL A 34 6.692 -9.593 -15.121 1.00 0.00 H new ATOM 0 HG12 VAL A 34 7.268 -8.347 -16.253 1.00 0.00 H new ATOM 0 HG13 VAL A 34 6.225 -7.892 -14.885 1.00 0.00 H new ATOM 0 HG21 VAL A 34 4.453 -10.327 -15.077 1.00 0.00 H new ATOM 0 HG22 VAL A 34 3.760 -8.698 -14.896 1.00 0.00 H new ATOM 0 HG23 VAL A 34 3.232 -9.747 -16.234 1.00 0.00 H new ATOM 501 N SER A 35 2.832 -6.370 -16.345 1.00 0.00 N ATOM 502 CA SER A 35 2.197 -5.423 -15.426 1.00 0.00 C ATOM 503 C SER A 35 2.090 -6.064 -14.035 1.00 0.00 C ATOM 504 O SER A 35 1.444 -7.102 -13.860 1.00 0.00 O ATOM 505 CB SER A 35 0.843 -4.953 -15.979 1.00 0.00 C ATOM 506 OG SER A 35 -0.049 -6.023 -16.259 1.00 0.00 O ATOM 0 H SER A 35 2.180 -6.874 -16.947 1.00 0.00 H new ATOM 0 HA SER A 35 2.809 -4.526 -15.330 1.00 0.00 H new ATOM 0 HB2 SER A 35 0.378 -4.280 -15.259 1.00 0.00 H new ATOM 0 HB3 SER A 35 1.010 -4.379 -16.891 1.00 0.00 H new ATOM 0 HG SER A 35 0.106 -6.753 -15.624 1.00 0.00 H new ATOM 512 N ARG A 36 2.716 -5.449 -13.022 1.00 0.00 N ATOM 513 CA ARG A 36 2.630 -5.897 -11.618 1.00 0.00 C ATOM 514 C ARG A 36 1.737 -4.950 -10.837 1.00 0.00 C ATOM 515 O ARG A 36 1.849 -3.732 -10.968 1.00 0.00 O ATOM 516 CB ARG A 36 4.013 -6.011 -10.952 1.00 0.00 C ATOM 517 CG ARG A 36 5.026 -6.807 -11.781 1.00 0.00 C ATOM 518 CD ARG A 36 6.168 -7.308 -10.887 1.00 0.00 C ATOM 519 NE ARG A 36 7.262 -7.901 -11.678 1.00 0.00 N ATOM 520 CZ ARG A 36 8.447 -8.273 -11.227 1.00 0.00 C ATOM 521 NH1 ARG A 36 8.756 -8.212 -9.962 1.00 0.00 N ATOM 522 NH2 ARG A 36 9.355 -8.719 -12.048 1.00 0.00 N ATOM 0 H ARG A 36 3.300 -4.623 -13.150 1.00 0.00 H new ATOM 0 HA ARG A 36 2.198 -6.898 -11.613 1.00 0.00 H new ATOM 0 HB2 ARG A 36 4.406 -5.010 -10.776 1.00 0.00 H new ATOM 0 HB3 ARG A 36 3.900 -6.485 -9.977 1.00 0.00 H new ATOM 0 HG2 ARG A 36 4.531 -7.653 -12.259 1.00 0.00 H new ATOM 0 HG3 ARG A 36 5.427 -6.180 -12.578 1.00 0.00 H new ATOM 0 HD2 ARG A 36 6.556 -6.480 -10.294 1.00 0.00 H new ATOM 0 HD3 ARG A 36 5.783 -8.049 -10.186 1.00 0.00 H new ATOM 0 HE ARG A 36 7.086 -8.038 -12.673 1.00 0.00 H new ATOM 0 HH11 ARG A 36 8.073 -7.869 -9.286 1.00 0.00 H new ATOM 0 HH12 ARG A 36 9.680 -8.507 -9.648 1.00 0.00 H new ATOM 0 HH21 ARG A 36 9.153 -8.783 -13.046 1.00 0.00 H new ATOM 0 HH22 ARG A 36 10.268 -9.004 -11.693 1.00 0.00 H new ATOM 536 N ALA A 37 0.834 -5.509 -10.044 1.00 0.00 N ATOM 537 CA ALA A 37 -0.039 -4.753 -9.158 1.00 0.00 C ATOM 538 C ALA A 37 0.743 -4.149 -7.980 1.00 0.00 C ATOM 539 O ALA A 37 1.552 -4.821 -7.333 1.00 0.00 O ATOM 540 CB ALA A 37 -1.171 -5.681 -8.713 1.00 0.00 C ATOM 0 H ALA A 37 0.685 -6.517 -9.998 1.00 0.00 H new ATOM 0 HA ALA A 37 -0.469 -3.898 -9.681 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -1.843 -5.141 -8.046 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -1.725 -6.024 -9.587 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -0.752 -6.540 -8.188 1.00 0.00 H new ATOM 546 N TYR A 38 0.463 -2.878 -7.695 1.00 0.00 N ATOM 547 CA TYR A 38 1.042 -2.110 -6.601 1.00 0.00 C ATOM 548 C TYR A 38 -0.021 -1.269 -5.887 1.00 0.00 C ATOM 549 O TYR A 38 -0.772 -0.531 -6.526 1.00 0.00 O ATOM 550 CB TYR A 38 2.137 -1.190 -7.151 1.00 0.00 C ATOM 551 CG TYR A 38 3.419 -1.899 -7.562 1.00 0.00 C ATOM 552 CD1 TYR A 38 4.338 -2.287 -6.572 1.00 0.00 C ATOM 553 CD2 TYR A 38 3.712 -2.157 -8.915 1.00 0.00 C ATOM 554 CE1 TYR A 38 5.553 -2.905 -6.921 1.00 0.00 C ATOM 555 CE2 TYR A 38 4.936 -2.758 -9.275 1.00 0.00 C ATOM 556 CZ TYR A 38 5.857 -3.143 -8.277 1.00 0.00 C ATOM 557 OH TYR A 38 7.030 -3.747 -8.609 1.00 0.00 O ATOM 0 H TYR A 38 -0.202 -2.335 -8.246 1.00 0.00 H new ATOM 0 HA TYR A 38 1.465 -2.808 -5.878 1.00 0.00 H new ATOM 0 HB2 TYR A 38 1.742 -0.654 -8.014 1.00 0.00 H new ATOM 0 HB3 TYR A 38 2.378 -0.443 -6.395 1.00 0.00 H new ATOM 0 HD1 TYR A 38 4.109 -2.109 -5.532 1.00 0.00 H new ATOM 0 HD2 TYR A 38 2.997 -1.894 -9.680 1.00 0.00 H new ATOM 0 HE1 TYR A 38 6.252 -3.197 -6.151 1.00 0.00 H new ATOM 0 HE2 TYR A 38 5.169 -2.924 -10.316 1.00 0.00 H new ATOM 0 HH TYR A 38 7.086 -3.839 -9.583 1.00 0.00 H new ATOM 567 N TYR A 39 -0.100 -1.374 -4.560 1.00 0.00 N ATOM 568 CA TYR A 39 -0.997 -0.547 -3.756 1.00 0.00 C ATOM 569 C TYR A 39 -0.525 0.914 -3.798 1.00 0.00 C ATOM 570 O TYR A 39 0.571 1.221 -3.325 1.00 0.00 O ATOM 571 CB TYR A 39 -1.022 -1.053 -2.305 1.00 0.00 C ATOM 572 CG TYR A 39 -1.430 -2.502 -2.114 1.00 0.00 C ATOM 573 CD1 TYR A 39 -2.576 -3.016 -2.751 1.00 0.00 C ATOM 574 CD2 TYR A 39 -0.652 -3.338 -1.290 1.00 0.00 C ATOM 575 CE1 TYR A 39 -2.929 -4.370 -2.585 1.00 0.00 C ATOM 576 CE2 TYR A 39 -1.013 -4.685 -1.112 1.00 0.00 C ATOM 577 CZ TYR A 39 -2.156 -5.205 -1.753 1.00 0.00 C ATOM 578 OH TYR A 39 -2.486 -6.517 -1.615 1.00 0.00 O ATOM 0 H TYR A 39 0.455 -2.033 -4.014 1.00 0.00 H new ATOM 0 HA TYR A 39 -2.006 -0.609 -4.165 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -0.029 -0.916 -1.876 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -1.706 -0.425 -1.734 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -3.185 -2.372 -3.368 1.00 0.00 H new ATOM 0 HD2 TYR A 39 0.223 -2.944 -0.794 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -3.793 -4.769 -3.096 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -0.412 -5.324 -0.482 1.00 0.00 H new ATOM 0 HH TYR A 39 -1.852 -6.952 -1.008 1.00 0.00 H new ATOM 588 N GLN A 40 -1.309 1.811 -4.403 1.00 0.00 N ATOM 589 CA GLN A 40 -1.021 3.247 -4.417 1.00 0.00 C ATOM 590 C GLN A 40 -1.291 3.805 -3.010 1.00 0.00 C ATOM 591 O GLN A 40 -2.447 3.994 -2.630 1.00 0.00 O ATOM 592 CB GLN A 40 -1.893 3.932 -5.487 1.00 0.00 C ATOM 593 CG GLN A 40 -1.632 5.445 -5.597 1.00 0.00 C ATOM 594 CD GLN A 40 -2.602 6.120 -6.568 1.00 0.00 C ATOM 595 OE1 GLN A 40 -2.535 5.951 -7.778 1.00 0.00 O ATOM 596 NE2 GLN A 40 -3.535 6.914 -6.085 1.00 0.00 N ATOM 0 H GLN A 40 -2.164 1.560 -4.899 1.00 0.00 H new ATOM 0 HA GLN A 40 0.021 3.439 -4.673 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -1.705 3.465 -6.454 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -2.944 3.766 -5.252 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -1.726 5.903 -4.612 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -0.608 5.614 -5.930 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -3.605 7.066 -5.079 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -4.188 7.377 -6.717 1.00 0.00 H new ATOM 605 N VAL A 41 -0.245 4.050 -2.218 1.00 0.00 N ATOM 606 CA VAL A 41 -0.365 4.684 -0.891 1.00 0.00 C ATOM 607 C VAL A 41 -0.341 6.210 -1.037 1.00 0.00 C ATOM 608 O VAL A 41 0.342 6.727 -1.916 1.00 0.00 O ATOM 609 CB VAL A 41 0.763 4.222 0.056 1.00 0.00 C ATOM 610 CG1 VAL A 41 0.494 4.670 1.499 1.00 0.00 C ATOM 611 CG2 VAL A 41 0.889 2.693 0.091 1.00 0.00 C ATOM 0 H VAL A 41 0.714 3.816 -2.474 1.00 0.00 H new ATOM 0 HA VAL A 41 -1.315 4.378 -0.454 1.00 0.00 H new ATOM 0 HB VAL A 41 1.677 4.671 -0.332 1.00 0.00 H new ATOM 0 HG11 VAL A 41 1.305 4.330 2.143 1.00 0.00 H new ATOM 0 HG12 VAL A 41 0.432 5.758 1.537 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -0.447 4.241 1.844 1.00 0.00 H new ATOM 0 HG21 VAL A 41 1.694 2.410 0.769 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -0.048 2.259 0.439 1.00 0.00 H new ATOM 0 HG23 VAL A 41 1.111 2.323 -0.910 1.00 0.00 H new ATOM 621 N ASP A 42 -1.050 6.939 -0.179 1.00 0.00 N ATOM 622 CA ASP A 42 -1.055 8.405 -0.113 1.00 0.00 C ATOM 623 C ASP A 42 -0.872 8.881 1.342 1.00 0.00 C ATOM 624 O ASP A 42 -1.386 8.255 2.276 1.00 0.00 O ATOM 625 CB ASP A 42 -2.367 8.916 -0.734 1.00 0.00 C ATOM 626 CG ASP A 42 -2.363 10.436 -0.970 1.00 0.00 C ATOM 627 OD1 ASP A 42 -1.579 10.911 -1.826 1.00 0.00 O ATOM 628 OD2 ASP A 42 -3.166 11.152 -0.327 1.00 0.00 O ATOM 0 H ASP A 42 -1.661 6.512 0.517 1.00 0.00 H new ATOM 0 HA ASP A 42 -0.219 8.815 -0.680 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -2.537 8.406 -1.682 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -3.199 8.657 -0.079 1.00 0.00 H new ATOM 633 N PHE A 43 -0.131 9.978 1.539 1.00 0.00 N ATOM 634 CA PHE A 43 0.237 10.535 2.852 1.00 0.00 C ATOM 635 C PHE A 43 -0.174 12.019 2.957 1.00 0.00 C ATOM 636 O PHE A 43 -0.125 12.729 1.948 1.00 0.00 O ATOM 637 CB PHE A 43 1.758 10.404 3.077 1.00 0.00 C ATOM 638 CG PHE A 43 2.363 9.092 2.619 1.00 0.00 C ATOM 639 CD1 PHE A 43 2.287 7.951 3.433 1.00 0.00 C ATOM 640 CD2 PHE A 43 2.965 9.003 1.352 1.00 0.00 C ATOM 641 CE1 PHE A 43 2.788 6.724 2.975 1.00 0.00 C ATOM 642 CE2 PHE A 43 3.468 7.777 0.888 1.00 0.00 C ATOM 643 CZ PHE A 43 3.373 6.635 1.698 1.00 0.00 C ATOM 0 H PHE A 43 0.244 10.524 0.763 1.00 0.00 H new ATOM 0 HA PHE A 43 -0.294 9.971 3.619 1.00 0.00 H new ATOM 0 HB2 PHE A 43 2.259 11.219 2.555 1.00 0.00 H new ATOM 0 HB3 PHE A 43 1.965 10.531 4.140 1.00 0.00 H new ATOM 0 HD1 PHE A 43 1.842 8.018 4.415 1.00 0.00 H new ATOM 0 HD2 PHE A 43 3.041 9.883 0.731 1.00 0.00 H new ATOM 0 HE1 PHE A 43 2.725 5.847 3.602 1.00 0.00 H new ATOM 0 HE2 PHE A 43 3.926 7.713 -0.088 1.00 0.00 H new ATOM 0 HZ PHE A 43 3.749 5.687 1.341 1.00 0.00 H new ATOM 653 N PRO A 44 -0.538 12.531 4.151 1.00 0.00 N ATOM 654 CA PRO A 44 -0.862 13.948 4.328 1.00 0.00 C ATOM 655 C PRO A 44 0.379 14.856 4.209 1.00 0.00 C ATOM 656 O PRO A 44 1.523 14.412 4.334 1.00 0.00 O ATOM 657 CB PRO A 44 -1.525 14.034 5.707 1.00 0.00 C ATOM 658 CG PRO A 44 -0.898 12.875 6.479 1.00 0.00 C ATOM 659 CD PRO A 44 -0.694 11.806 5.405 1.00 0.00 C ATOM 0 HA PRO A 44 -1.526 14.309 3.543 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -1.326 14.991 6.189 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -2.608 13.931 5.638 1.00 0.00 H new ATOM 0 HG2 PRO A 44 0.045 13.164 6.943 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -1.551 12.523 7.277 1.00 0.00 H new ATOM 0 HD2 PRO A 44 0.186 11.200 5.619 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -1.546 11.127 5.361 1.00 0.00 H new ATOM 667 N GLY A 45 0.146 16.151 3.970 1.00 0.00 N ATOM 668 CA GLY A 45 1.176 17.195 3.830 1.00 0.00 C ATOM 669 C GLY A 45 1.865 17.276 2.455 1.00 0.00 C ATOM 670 O GLY A 45 2.571 18.251 2.184 1.00 0.00 O ATOM 0 H GLY A 45 -0.800 16.518 3.864 1.00 0.00 H new ATOM 0 HA2 GLY A 45 0.719 18.161 4.044 1.00 0.00 H new ATOM 0 HA3 GLY A 45 1.940 17.029 4.589 1.00 0.00 H new ATOM 674 N SER A 46 1.671 16.283 1.581 1.00 0.00 N ATOM 675 CA SER A 46 2.186 16.225 0.201 1.00 0.00 C ATOM 676 C SER A 46 1.318 15.317 -0.697 1.00 0.00 C ATOM 677 O SER A 46 0.232 14.887 -0.300 1.00 0.00 O ATOM 678 CB SER A 46 3.647 15.738 0.216 1.00 0.00 C ATOM 679 OG SER A 46 3.733 14.378 0.609 1.00 0.00 O ATOM 0 H SER A 46 1.125 15.456 1.824 1.00 0.00 H new ATOM 0 HA SER A 46 2.143 17.229 -0.222 1.00 0.00 H new ATOM 0 HB2 SER A 46 4.084 15.861 -0.775 1.00 0.00 H new ATOM 0 HB3 SER A 46 4.231 16.354 0.900 1.00 0.00 H new ATOM 0 HG SER A 46 4.672 14.096 0.608 1.00 0.00 H new ATOM 685 N ARG A 47 1.781 15.051 -1.928 1.00 0.00 N ATOM 686 CA ARG A 47 1.171 14.127 -2.913 1.00 0.00 C ATOM 687 C ARG A 47 2.027 12.871 -3.140 1.00 0.00 C ATOM 688 O ARG A 47 1.742 12.092 -4.052 1.00 0.00 O ATOM 689 CB ARG A 47 0.868 14.847 -4.241 1.00 0.00 C ATOM 690 CG ARG A 47 2.134 15.389 -4.938 1.00 0.00 C ATOM 691 CD ARG A 47 2.150 16.920 -4.937 1.00 0.00 C ATOM 692 NE ARG A 47 3.526 17.453 -4.990 1.00 0.00 N ATOM 693 CZ ARG A 47 3.869 18.726 -4.928 1.00 0.00 C ATOM 694 NH1 ARG A 47 2.981 19.680 -4.957 1.00 0.00 N ATOM 695 NH2 ARG A 47 5.120 19.070 -4.826 1.00 0.00 N ATOM 0 H ARG A 47 2.629 15.491 -2.286 1.00 0.00 H new ATOM 0 HA ARG A 47 0.224 13.791 -2.490 1.00 0.00 H new ATOM 0 HB2 ARG A 47 0.357 14.157 -4.913 1.00 0.00 H new ATOM 0 HB3 ARG A 47 0.183 15.673 -4.051 1.00 0.00 H new ATOM 0 HG2 ARG A 47 3.022 15.012 -4.430 1.00 0.00 H new ATOM 0 HG3 ARG A 47 2.174 15.022 -5.964 1.00 0.00 H new ATOM 0 HD2 ARG A 47 1.583 17.290 -5.791 1.00 0.00 H new ATOM 0 HD3 ARG A 47 1.652 17.288 -4.040 1.00 0.00 H new ATOM 0 HE ARG A 47 4.282 16.774 -5.083 1.00 0.00 H new ATOM 0 HH11 ARG A 47 1.989 19.452 -5.029 1.00 0.00 H new ATOM 0 HH12 ARG A 47 3.278 20.655 -4.907 1.00 0.00 H new ATOM 0 HH21 ARG A 47 5.845 18.353 -4.793 1.00 0.00 H new ATOM 0 HH22 ARG A 47 5.375 20.056 -4.779 1.00 0.00 H new ATOM 709 N SER A 48 3.099 12.695 -2.359 1.00 0.00 N ATOM 710 CA SER A 48 3.997 11.540 -2.464 1.00 0.00 C ATOM 711 C SER A 48 3.226 10.229 -2.322 1.00 0.00 C ATOM 712 O SER A 48 2.247 10.137 -1.576 1.00 0.00 O ATOM 713 CB SER A 48 5.112 11.609 -1.413 1.00 0.00 C ATOM 714 OG SER A 48 5.984 12.689 -1.710 1.00 0.00 O ATOM 0 H SER A 48 3.370 13.356 -1.631 1.00 0.00 H new ATOM 0 HA SER A 48 4.452 11.570 -3.454 1.00 0.00 H new ATOM 0 HB2 SER A 48 4.681 11.739 -0.420 1.00 0.00 H new ATOM 0 HB3 SER A 48 5.669 10.672 -1.398 1.00 0.00 H new ATOM 0 HG SER A 48 6.694 12.731 -1.036 1.00 0.00 H new ATOM 720 N LYS A 49 3.683 9.208 -3.049 1.00 0.00 N ATOM 721 CA LYS A 49 3.088 7.871 -3.079 1.00 0.00 C ATOM 722 C LYS A 49 4.162 6.795 -3.143 1.00 0.00 C ATOM 723 O LYS A 49 5.174 6.947 -3.828 1.00 0.00 O ATOM 724 CB LYS A 49 2.054 7.754 -4.220 1.00 0.00 C ATOM 725 CG LYS A 49 2.516 8.265 -5.592 1.00 0.00 C ATOM 726 CD LYS A 49 1.438 7.998 -6.657 1.00 0.00 C ATOM 727 CE LYS A 49 1.610 8.851 -7.923 1.00 0.00 C ATOM 728 NZ LYS A 49 2.974 8.749 -8.503 1.00 0.00 N ATOM 0 H LYS A 49 4.502 9.291 -3.651 1.00 0.00 H new ATOM 0 HA LYS A 49 2.545 7.711 -2.147 1.00 0.00 H new ATOM 0 HB2 LYS A 49 1.768 6.707 -4.320 1.00 0.00 H new ATOM 0 HB3 LYS A 49 1.158 8.303 -3.931 1.00 0.00 H new ATOM 0 HG2 LYS A 49 2.725 9.333 -5.537 1.00 0.00 H new ATOM 0 HG3 LYS A 49 3.446 7.772 -5.876 1.00 0.00 H new ATOM 0 HD2 LYS A 49 1.462 6.943 -6.932 1.00 0.00 H new ATOM 0 HD3 LYS A 49 0.456 8.193 -6.227 1.00 0.00 H new ATOM 0 HE2 LYS A 49 0.879 8.539 -8.668 1.00 0.00 H new ATOM 0 HE3 LYS A 49 1.398 9.893 -7.685 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 3.045 9.370 -9.334 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 3.676 9.040 -7.793 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 3.157 7.766 -8.788 1.00 0.00 H new ATOM 742 N ALA A 50 3.922 5.710 -2.415 1.00 0.00 N ATOM 743 CA ALA A 50 4.793 4.548 -2.329 1.00 0.00 C ATOM 744 C ALA A 50 4.063 3.339 -2.924 1.00 0.00 C ATOM 745 O ALA A 50 2.998 2.960 -2.440 1.00 0.00 O ATOM 746 CB ALA A 50 5.172 4.321 -0.865 1.00 0.00 C ATOM 0 H ALA A 50 3.081 5.614 -1.846 1.00 0.00 H new ATOM 0 HA ALA A 50 5.712 4.702 -2.895 1.00 0.00 H new ATOM 0 HB1 ALA A 50 5.825 3.452 -0.789 1.00 0.00 H new ATOM 0 HB2 ALA A 50 5.691 5.200 -0.483 1.00 0.00 H new ATOM 0 HB3 ALA A 50 4.270 4.149 -0.278 1.00 0.00 H new ATOM 752 N TYR A 51 4.597 2.763 -3.998 1.00 0.00 N ATOM 753 CA TYR A 51 4.014 1.598 -4.661 1.00 0.00 C ATOM 754 C TYR A 51 4.392 0.303 -3.925 1.00 0.00 C ATOM 755 O TYR A 51 5.493 -0.223 -4.101 1.00 0.00 O ATOM 756 CB TYR A 51 4.499 1.590 -6.121 1.00 0.00 C ATOM 757 CG TYR A 51 3.977 2.745 -6.953 1.00 0.00 C ATOM 758 CD1 TYR A 51 2.596 2.876 -7.199 1.00 0.00 C ATOM 759 CD2 TYR A 51 4.878 3.693 -7.476 1.00 0.00 C ATOM 760 CE1 TYR A 51 2.118 3.950 -7.975 1.00 0.00 C ATOM 761 CE2 TYR A 51 4.404 4.761 -8.257 1.00 0.00 C ATOM 762 CZ TYR A 51 3.024 4.884 -8.522 1.00 0.00 C ATOM 763 OH TYR A 51 2.577 5.887 -9.327 1.00 0.00 O ATOM 0 H TYR A 51 5.456 3.095 -4.438 1.00 0.00 H new ATOM 0 HA TYR A 51 2.926 1.656 -4.642 1.00 0.00 H new ATOM 0 HB2 TYR A 51 5.589 1.613 -6.131 1.00 0.00 H new ATOM 0 HB3 TYR A 51 4.195 0.653 -6.588 1.00 0.00 H new ATOM 0 HD1 TYR A 51 1.904 2.153 -6.793 1.00 0.00 H new ATOM 0 HD2 TYR A 51 5.935 3.599 -7.276 1.00 0.00 H new ATOM 0 HE1 TYR A 51 1.058 4.059 -8.151 1.00 0.00 H new ATOM 0 HE2 TYR A 51 5.097 5.488 -8.655 1.00 0.00 H new ATOM 0 HH TYR A 51 1.663 6.131 -9.070 1.00 0.00 H new ATOM 773 N VAL A 52 3.491 -0.215 -3.081 1.00 0.00 N ATOM 774 CA VAL A 52 3.739 -1.437 -2.288 1.00 0.00 C ATOM 775 C VAL A 52 3.377 -2.706 -3.079 1.00 0.00 C ATOM 776 O VAL A 52 2.242 -2.805 -3.553 1.00 0.00 O ATOM 777 CB VAL A 52 3.001 -1.405 -0.937 1.00 0.00 C ATOM 778 CG1 VAL A 52 3.248 -2.689 -0.138 1.00 0.00 C ATOM 779 CG2 VAL A 52 3.489 -0.198 -0.126 1.00 0.00 C ATOM 0 H VAL A 52 2.571 0.196 -2.925 1.00 0.00 H new ATOM 0 HA VAL A 52 4.808 -1.465 -2.078 1.00 0.00 H new ATOM 0 HB VAL A 52 1.931 -1.325 -1.130 1.00 0.00 H new ATOM 0 HG11 VAL A 52 2.714 -2.636 0.811 1.00 0.00 H new ATOM 0 HG12 VAL A 52 2.891 -3.547 -0.708 1.00 0.00 H new ATOM 0 HG13 VAL A 52 4.316 -2.799 0.053 1.00 0.00 H new ATOM 0 HG21 VAL A 52 2.970 -0.170 0.832 1.00 0.00 H new ATOM 0 HG22 VAL A 52 4.562 -0.284 0.045 1.00 0.00 H new ATOM 0 HG23 VAL A 52 3.282 0.719 -0.678 1.00 0.00 H new ATOM 789 N PRO A 53 4.304 -3.673 -3.247 1.00 0.00 N ATOM 790 CA PRO A 53 4.076 -4.888 -4.038 1.00 0.00 C ATOM 791 C PRO A 53 3.038 -5.818 -3.395 1.00 0.00 C ATOM 792 O PRO A 53 3.149 -6.163 -2.218 1.00 0.00 O ATOM 793 CB PRO A 53 5.447 -5.571 -4.128 1.00 0.00 C ATOM 794 CG PRO A 53 6.182 -5.093 -2.878 1.00 0.00 C ATOM 795 CD PRO A 53 5.667 -3.667 -2.727 1.00 0.00 C ATOM 0 HA PRO A 53 3.669 -4.644 -5.020 1.00 0.00 H new ATOM 0 HB2 PRO A 53 5.352 -6.657 -4.144 1.00 0.00 H new ATOM 0 HB3 PRO A 53 5.977 -5.284 -5.036 1.00 0.00 H new ATOM 0 HG2 PRO A 53 5.946 -5.705 -2.008 1.00 0.00 H new ATOM 0 HG3 PRO A 53 7.264 -5.124 -3.005 1.00 0.00 H new ATOM 0 HD2 PRO A 53 5.685 -3.355 -1.683 1.00 0.00 H new ATOM 0 HD3 PRO A 53 6.292 -2.966 -3.280 1.00 0.00 H new ATOM 803 N VAL A 54 2.053 -6.279 -4.175 1.00 0.00 N ATOM 804 CA VAL A 54 1.008 -7.206 -3.688 1.00 0.00 C ATOM 805 C VAL A 54 1.520 -8.617 -3.360 1.00 0.00 C ATOM 806 O VAL A 54 0.910 -9.321 -2.559 1.00 0.00 O ATOM 807 CB VAL A 54 -0.176 -7.312 -4.667 1.00 0.00 C ATOM 808 CG1 VAL A 54 -0.831 -5.951 -4.918 1.00 0.00 C ATOM 809 CG2 VAL A 54 0.213 -7.894 -6.028 1.00 0.00 C ATOM 0 H VAL A 54 1.952 -6.025 -5.158 1.00 0.00 H new ATOM 0 HA VAL A 54 0.671 -6.758 -2.753 1.00 0.00 H new ATOM 0 HB VAL A 54 -0.875 -7.990 -4.177 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -1.662 -6.070 -5.614 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -1.202 -5.546 -3.976 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -0.097 -5.267 -5.343 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -0.668 -7.941 -6.669 1.00 0.00 H new ATOM 0 HG22 VAL A 54 0.967 -7.259 -6.493 1.00 0.00 H new ATOM 0 HG23 VAL A 54 0.617 -8.897 -5.893 1.00 0.00 H new ATOM 819 N GLU A 55 2.637 -9.045 -3.957 1.00 0.00 N ATOM 820 CA GLU A 55 3.256 -10.361 -3.723 1.00 0.00 C ATOM 821 C GLU A 55 3.921 -10.485 -2.339 1.00 0.00 C ATOM 822 O GLU A 55 3.836 -11.538 -1.705 1.00 0.00 O ATOM 823 CB GLU A 55 4.250 -10.682 -4.861 1.00 0.00 C ATOM 824 CG GLU A 55 5.425 -9.695 -4.982 1.00 0.00 C ATOM 825 CD GLU A 55 6.051 -9.689 -6.391 1.00 0.00 C ATOM 826 OE1 GLU A 55 5.386 -9.226 -7.349 1.00 0.00 O ATOM 827 OE2 GLU A 55 7.223 -10.108 -6.546 1.00 0.00 O ATOM 0 H GLU A 55 3.150 -8.477 -4.631 1.00 0.00 H new ATOM 0 HA GLU A 55 2.455 -11.101 -3.726 1.00 0.00 H new ATOM 0 HB2 GLU A 55 4.649 -11.684 -4.705 1.00 0.00 H new ATOM 0 HB3 GLU A 55 3.707 -10.698 -5.806 1.00 0.00 H new ATOM 0 HG2 GLU A 55 5.078 -8.691 -4.738 1.00 0.00 H new ATOM 0 HG3 GLU A 55 6.190 -9.954 -4.250 1.00 0.00 H new ATOM 834 N ALA A 56 4.593 -9.425 -1.872 1.00 0.00 N ATOM 835 CA ALA A 56 5.221 -9.350 -0.550 1.00 0.00 C ATOM 836 C ALA A 56 5.042 -7.959 0.106 1.00 0.00 C ATOM 837 O ALA A 56 6.026 -7.231 0.271 1.00 0.00 O ATOM 838 CB ALA A 56 6.693 -9.762 -0.719 1.00 0.00 C ATOM 0 H ALA A 56 4.717 -8.573 -2.420 1.00 0.00 H new ATOM 0 HA ALA A 56 4.733 -10.034 0.145 1.00 0.00 H new ATOM 0 HB1 ALA A 56 7.196 -9.719 0.247 1.00 0.00 H new ATOM 0 HB2 ALA A 56 6.744 -10.778 -1.109 1.00 0.00 H new ATOM 0 HB3 ALA A 56 7.184 -9.081 -1.415 1.00 0.00 H new ATOM 844 N PRO A 57 3.829 -7.572 0.546 1.00 0.00 N ATOM 845 CA PRO A 57 3.589 -6.226 1.069 1.00 0.00 C ATOM 846 C PRO A 57 4.263 -6.003 2.430 1.00 0.00 C ATOM 847 O PRO A 57 4.786 -4.923 2.691 1.00 0.00 O ATOM 848 CB PRO A 57 2.068 -6.078 1.110 1.00 0.00 C ATOM 849 CG PRO A 57 1.559 -7.510 1.266 1.00 0.00 C ATOM 850 CD PRO A 57 2.584 -8.326 0.475 1.00 0.00 C ATOM 0 HA PRO A 57 4.034 -5.457 0.438 1.00 0.00 H new ATOM 0 HB2 PRO A 57 1.751 -5.449 1.942 1.00 0.00 H new ATOM 0 HB3 PRO A 57 1.688 -5.617 0.199 1.00 0.00 H new ATOM 0 HG2 PRO A 57 1.522 -7.814 2.312 1.00 0.00 H new ATOM 0 HG3 PRO A 57 0.553 -7.627 0.864 1.00 0.00 H new ATOM 0 HD2 PRO A 57 2.705 -9.322 0.901 1.00 0.00 H new ATOM 0 HD3 PRO A 57 2.265 -8.458 -0.559 1.00 0.00 H new ATOM 858 N HIS A 58 4.335 -7.037 3.278 1.00 0.00 N ATOM 859 CA HIS A 58 5.042 -6.999 4.568 1.00 0.00 C ATOM 860 C HIS A 58 6.574 -6.920 4.434 1.00 0.00 C ATOM 861 O HIS A 58 7.235 -6.419 5.342 1.00 0.00 O ATOM 862 CB HIS A 58 4.602 -8.198 5.430 1.00 0.00 C ATOM 863 CG HIS A 58 4.814 -9.544 4.778 1.00 0.00 C ATOM 864 ND1 HIS A 58 6.014 -10.232 4.692 1.00 0.00 N ATOM 865 CD2 HIS A 58 3.845 -10.300 4.175 1.00 0.00 C ATOM 866 CE1 HIS A 58 5.777 -11.380 4.026 1.00 0.00 C ATOM 867 NE2 HIS A 58 4.466 -11.445 3.706 1.00 0.00 N ATOM 0 H HIS A 58 3.897 -7.938 3.086 1.00 0.00 H new ATOM 0 HA HIS A 58 4.760 -6.071 5.066 1.00 0.00 H new ATOM 0 HB2 HIS A 58 5.150 -8.174 6.372 1.00 0.00 H new ATOM 0 HB3 HIS A 58 3.545 -8.087 5.673 1.00 0.00 H new ATOM 0 HD2 HIS A 58 2.798 -10.051 4.083 1.00 0.00 H new ATOM 0 HE1 HIS A 58 6.518 -12.129 3.786 1.00 0.00 H new ATOM 0 HE2 HIS A 58 4.011 -12.208 3.204 1.00 0.00 H new ATOM 876 N SER A 59 7.154 -7.379 3.316 1.00 0.00 N ATOM 877 CA SER A 59 8.615 -7.429 3.085 1.00 0.00 C ATOM 878 C SER A 59 9.277 -6.041 3.097 1.00 0.00 C ATOM 879 O SER A 59 10.337 -5.859 3.700 1.00 0.00 O ATOM 880 CB SER A 59 8.909 -8.137 1.756 1.00 0.00 C ATOM 881 OG SER A 59 10.300 -8.184 1.486 1.00 0.00 O ATOM 0 H SER A 59 6.614 -7.735 2.527 1.00 0.00 H new ATOM 0 HA SER A 59 9.046 -7.990 3.914 1.00 0.00 H new ATOM 0 HB2 SER A 59 8.509 -9.151 1.787 1.00 0.00 H new ATOM 0 HB3 SER A 59 8.398 -7.617 0.945 1.00 0.00 H new ATOM 0 HG SER A 59 10.452 -8.643 0.633 1.00 0.00 H new ATOM 887 N VAL A 60 8.627 -5.039 2.491 1.00 0.00 N ATOM 888 CA VAL A 60 9.075 -3.627 2.495 1.00 0.00 C ATOM 889 C VAL A 60 8.936 -2.946 3.874 1.00 0.00 C ATOM 890 O VAL A 60 9.489 -1.869 4.098 1.00 0.00 O ATOM 891 CB VAL A 60 8.324 -2.855 1.388 1.00 0.00 C ATOM 892 CG1 VAL A 60 6.844 -2.619 1.718 1.00 0.00 C ATOM 893 CG2 VAL A 60 8.974 -1.523 0.999 1.00 0.00 C ATOM 0 H VAL A 60 7.760 -5.182 1.974 1.00 0.00 H new ATOM 0 HA VAL A 60 10.144 -3.612 2.284 1.00 0.00 H new ATOM 0 HB VAL A 60 8.393 -3.520 0.527 1.00 0.00 H new ATOM 0 HG11 VAL A 60 6.372 -2.072 0.902 1.00 0.00 H new ATOM 0 HG12 VAL A 60 6.343 -3.578 1.850 1.00 0.00 H new ATOM 0 HG13 VAL A 60 6.764 -2.039 2.637 1.00 0.00 H new ATOM 0 HG21 VAL A 60 8.385 -1.045 0.216 1.00 0.00 H new ATOM 0 HG22 VAL A 60 9.016 -0.870 1.871 1.00 0.00 H new ATOM 0 HG23 VAL A 60 9.984 -1.705 0.632 1.00 0.00 H new ATOM 903 N GLY A 61 8.214 -3.572 4.813 1.00 0.00 N ATOM 904 CA GLY A 61 7.919 -3.064 6.158 1.00 0.00 C ATOM 905 C GLY A 61 6.507 -2.482 6.337 1.00 0.00 C ATOM 906 O GLY A 61 6.176 -2.043 7.440 1.00 0.00 O ATOM 0 H GLY A 61 7.801 -4.490 4.647 1.00 0.00 H new ATOM 0 HA2 GLY A 61 8.055 -3.874 6.874 1.00 0.00 H new ATOM 0 HA3 GLY A 61 8.648 -2.293 6.407 1.00 0.00 H new ATOM 910 N LEU A 62 5.663 -2.473 5.292 1.00 0.00 N ATOM 911 CA LEU A 62 4.264 -2.034 5.386 1.00 0.00 C ATOM 912 C LEU A 62 3.421 -3.035 6.201 1.00 0.00 C ATOM 913 O LEU A 62 3.325 -4.211 5.844 1.00 0.00 O ATOM 914 CB LEU A 62 3.643 -1.837 3.979 1.00 0.00 C ATOM 915 CG LEU A 62 2.240 -1.192 4.081 1.00 0.00 C ATOM 916 CD1 LEU A 62 2.342 0.323 4.197 1.00 0.00 C ATOM 917 CD2 LEU A 62 1.301 -1.537 2.926 1.00 0.00 C ATOM 0 H LEU A 62 5.935 -2.772 4.355 1.00 0.00 H new ATOM 0 HA LEU A 62 4.258 -1.075 5.903 1.00 0.00 H new ATOM 0 HB2 LEU A 62 4.295 -1.206 3.374 1.00 0.00 H new ATOM 0 HB3 LEU A 62 3.570 -2.799 3.471 1.00 0.00 H new ATOM 0 HG LEU A 62 1.805 -1.619 4.985 1.00 0.00 H new ATOM 0 HD11 LEU A 62 1.342 0.751 4.267 1.00 0.00 H new ATOM 0 HD12 LEU A 62 2.911 0.582 5.090 1.00 0.00 H new ATOM 0 HD13 LEU A 62 2.846 0.722 3.317 1.00 0.00 H new ATOM 0 HD21 LEU A 62 0.341 -1.044 3.078 1.00 0.00 H new ATOM 0 HD22 LEU A 62 1.739 -1.198 1.987 1.00 0.00 H new ATOM 0 HD23 LEU A 62 1.152 -2.616 2.888 1.00 0.00 H new ATOM 929 N ARG A 63 2.785 -2.566 7.280 1.00 0.00 N ATOM 930 CA ARG A 63 1.851 -3.346 8.120 1.00 0.00 C ATOM 931 C ARG A 63 0.671 -2.483 8.578 1.00 0.00 C ATOM 932 O ARG A 63 0.724 -1.257 8.472 1.00 0.00 O ATOM 933 CB ARG A 63 2.591 -4.025 9.289 1.00 0.00 C ATOM 934 CG ARG A 63 3.213 -3.045 10.292 1.00 0.00 C ATOM 935 CD ARG A 63 3.912 -3.803 11.423 1.00 0.00 C ATOM 936 NE ARG A 63 4.697 -2.883 12.270 1.00 0.00 N ATOM 937 CZ ARG A 63 5.710 -3.193 13.059 1.00 0.00 C ATOM 938 NH1 ARG A 63 6.085 -4.426 13.254 1.00 0.00 N ATOM 939 NH2 ARG A 63 6.377 -2.256 13.671 1.00 0.00 N ATOM 0 H ARG A 63 2.905 -1.607 7.608 1.00 0.00 H new ATOM 0 HA ARG A 63 1.429 -4.149 7.516 1.00 0.00 H new ATOM 0 HB2 ARG A 63 1.894 -4.675 9.818 1.00 0.00 H new ATOM 0 HB3 ARG A 63 3.377 -4.663 8.885 1.00 0.00 H new ATOM 0 HG2 ARG A 63 3.929 -2.400 9.782 1.00 0.00 H new ATOM 0 HG3 ARG A 63 2.439 -2.398 10.705 1.00 0.00 H new ATOM 0 HD2 ARG A 63 3.170 -4.320 12.032 1.00 0.00 H new ATOM 0 HD3 ARG A 63 4.568 -4.566 11.003 1.00 0.00 H new ATOM 0 HE ARG A 63 4.427 -1.900 12.243 1.00 0.00 H new ATOM 0 HH11 ARG A 63 5.591 -5.189 12.790 1.00 0.00 H new ATOM 0 HH12 ARG A 63 6.872 -4.628 13.870 1.00 0.00 H new ATOM 0 HH21 ARG A 63 6.118 -1.278 13.542 1.00 0.00 H new ATOM 0 HH22 ARG A 63 7.158 -2.500 14.279 1.00 0.00 H new ATOM 953 N LYS A 64 -0.397 -3.103 9.093 1.00 0.00 N ATOM 954 CA LYS A 64 -1.548 -2.379 9.666 1.00 0.00 C ATOM 955 C LYS A 64 -1.131 -1.625 10.935 1.00 0.00 C ATOM 956 O LYS A 64 -0.424 -2.175 11.783 1.00 0.00 O ATOM 957 CB LYS A 64 -2.720 -3.342 9.959 1.00 0.00 C ATOM 958 CG LYS A 64 -3.950 -2.988 9.110 1.00 0.00 C ATOM 959 CD LYS A 64 -5.081 -4.009 9.287 1.00 0.00 C ATOM 960 CE LYS A 64 -6.115 -3.809 8.172 1.00 0.00 C ATOM 961 NZ LYS A 64 -7.010 -4.983 8.012 1.00 0.00 N ATOM 0 H LYS A 64 -0.492 -4.118 9.126 1.00 0.00 H new ATOM 0 HA LYS A 64 -1.891 -1.651 8.931 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -2.413 -4.367 9.751 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -2.978 -3.295 11.017 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -4.309 -1.997 9.387 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -3.664 -2.941 8.059 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -4.682 -5.023 9.252 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -5.551 -3.885 10.263 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -6.715 -2.926 8.391 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -5.598 -3.619 7.231 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -7.690 -4.799 7.247 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -6.443 -5.822 7.777 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -7.525 -5.151 8.900 1.00 0.00 H new ATOM 975 N ALA A 65 -1.541 -0.365 11.044 1.00 0.00 N ATOM 976 CA ALA A 65 -1.327 0.466 12.226 1.00 0.00 C ATOM 977 C ALA A 65 -2.380 0.130 13.308 1.00 0.00 C ATOM 978 O ALA A 65 -3.303 -0.660 13.073 1.00 0.00 O ATOM 979 CB ALA A 65 -1.379 1.941 11.798 1.00 0.00 C ATOM 0 H ALA A 65 -2.042 0.118 10.298 1.00 0.00 H new ATOM 0 HA ALA A 65 -0.350 0.269 12.667 1.00 0.00 H new ATOM 0 HB1 ALA A 65 -1.221 2.578 12.668 1.00 0.00 H new ATOM 0 HB2 ALA A 65 -0.599 2.134 11.061 1.00 0.00 H new ATOM 0 HB3 ALA A 65 -2.353 2.159 11.361 1.00 0.00 H new