USER MOD reduce.3.24.130724 H: found=0, std=0, add=604, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 604 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 44 HIS : no HE2:sc= 0.188 K(o=0.15,f=-3.4!) USER MOD Set 1.2: A 93 MET CE :methyl -167:sc= -0.0421 (180deg=-0.229) USER MOD Set 2.1: A 34 CYS SG : rot 120:sc= -1.23 USER MOD Set 2.2: A 69 MET CE :methyl -178:sc=-0.00466 (180deg=-0.0178) USER MOD Single : A 14 LYS NZ :NH3+ 174:sc= 0.919 (180deg=0.851) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 CYS SG : rot 53:sc= 0.274 USER MOD Single : A 23 SER OG : rot 123:sc= 1.23 USER MOD Single : A 28 GLN : amide:sc= -0.0696 X(o=-0.07,f=-0.14) USER MOD Single : A 29 ASN : amide:sc= 0.588 K(o=0.59,f=-0.028) USER MOD Single : A 32 SER OG : rot -23:sc= 0.0472 USER MOD Single : A 35 THR OG1 : rot 74:sc= 0.86 USER MOD Single : A 37 HIS : no HE2:sc= 0.0256 K(o=0.026,f=-2.1!) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 SER OG : rot -38:sc= 0.179 USER MOD Single : A 63 SER OG : rot -68:sc= 1.7 USER MOD Single : A 68 LYS NZ :NH3+ 149:sc= 1.35 (180deg=0.061!) USER MOD Single : A 72 LYS NZ :NH3+ -176:sc= 1.19 (180deg=1.12) USER MOD Single : A 73 LYS NZ :NH3+ -179:sc= 2.47 (180deg=2.41) USER MOD Single : A 77 SER OG : rot 180:sc= 0 USER MOD Single : A 82 TYR OH : rot 180:sc= 0 USER MOD Single : A 87 LYS NZ :NH3+ -149:sc= 1.2 (180deg=0.849) USER MOD Single : A 88 SER OG : rot -93:sc= 1.27 USER MOD Single : A 89 HIS : no HD1:sc= -0.112 X(o=-0.11,f=-0.19) USER MOD Single : A 91 THR OG1 : rot 9:sc= 0.52 USER MOD ----------------------------------------------------------------- ATOM 126 N PHE A 11 -11.874 -0.837 0.810 1.00 0.00 N ATOM 127 CA PHE A 11 -10.918 0.275 0.976 1.00 0.00 C ATOM 128 C PHE A 11 -9.512 -0.013 0.459 1.00 0.00 C ATOM 129 O PHE A 11 -8.517 0.197 1.150 1.00 0.00 O ATOM 130 CB PHE A 11 -10.845 0.674 2.451 1.00 0.00 C ATOM 131 CG PHE A 11 -12.187 1.031 3.025 1.00 0.00 C ATOM 132 CD1 PHE A 11 -12.924 2.027 2.373 1.00 0.00 C ATOM 133 CD2 PHE A 11 -12.691 0.413 4.183 1.00 0.00 C ATOM 134 CE1 PHE A 11 -14.131 2.475 2.921 1.00 0.00 C ATOM 135 CE2 PHE A 11 -13.920 0.844 4.717 1.00 0.00 C ATOM 136 CZ PHE A 11 -14.628 1.893 4.100 1.00 0.00 C ATOM 0 HA PHE A 11 -11.303 1.090 0.363 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -10.417 -0.148 3.024 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -10.171 1.523 2.560 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -12.561 2.449 1.448 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -12.140 -0.385 4.658 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -14.681 3.269 2.438 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -14.320 0.370 5.601 1.00 0.00 H new ATOM 0 HZ PHE A 11 -15.551 2.250 4.532 1.00 0.00 H new ATOM 146 N VAL A 12 -9.408 -0.578 -0.730 1.00 0.00 N ATOM 147 CA VAL A 12 -8.095 -0.970 -1.239 1.00 0.00 C ATOM 148 C VAL A 12 -7.251 0.255 -1.600 1.00 0.00 C ATOM 149 O VAL A 12 -7.732 1.256 -2.137 1.00 0.00 O ATOM 150 CB VAL A 12 -8.153 -2.008 -2.371 1.00 0.00 C ATOM 151 CG1 VAL A 12 -6.747 -2.463 -2.790 1.00 0.00 C ATOM 152 CG2 VAL A 12 -8.918 -3.260 -1.931 1.00 0.00 C ATOM 0 H VAL A 12 -10.192 -0.774 -1.352 1.00 0.00 H new ATOM 0 HA VAL A 12 -7.591 -1.485 -0.421 1.00 0.00 H new ATOM 0 HB VAL A 12 -8.657 -1.521 -3.206 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -6.826 -3.197 -3.592 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -6.175 -1.603 -3.140 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -6.240 -2.912 -1.936 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -8.944 -3.978 -2.751 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -8.419 -3.708 -1.072 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -9.937 -2.986 -1.656 1.00 0.00 H new ATOM 162 N VAL A 13 -5.949 0.120 -1.390 1.00 0.00 N ATOM 163 CA VAL A 13 -4.944 0.824 -2.170 1.00 0.00 C ATOM 164 C VAL A 13 -4.006 -0.152 -2.854 1.00 0.00 C ATOM 165 O VAL A 13 -3.567 -1.136 -2.269 1.00 0.00 O ATOM 166 CB VAL A 13 -4.123 1.808 -1.320 1.00 0.00 C ATOM 167 CG1 VAL A 13 -4.997 2.939 -0.770 1.00 0.00 C ATOM 168 CG2 VAL A 13 -3.318 1.142 -0.194 1.00 0.00 C ATOM 0 H VAL A 13 -5.559 -0.486 -0.668 1.00 0.00 H new ATOM 0 HA VAL A 13 -5.487 1.398 -2.921 1.00 0.00 H new ATOM 0 HB VAL A 13 -3.388 2.232 -2.003 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -4.384 3.616 -0.174 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -5.444 3.489 -1.598 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -5.785 2.519 -0.146 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -2.767 1.903 0.358 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -3.998 0.624 0.482 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.617 0.426 -0.622 1.00 0.00 H new ATOM 178 N LYS A 14 -3.708 0.126 -4.113 1.00 0.00 N ATOM 179 CA LYS A 14 -2.612 -0.474 -4.871 1.00 0.00 C ATOM 180 C LYS A 14 -1.334 0.253 -4.507 1.00 0.00 C ATOM 181 O LYS A 14 -1.360 1.432 -4.173 1.00 0.00 O ATOM 182 CB LYS A 14 -2.941 -0.278 -6.356 1.00 0.00 C ATOM 183 CG LYS A 14 -1.787 -0.241 -7.375 1.00 0.00 C ATOM 184 CD LYS A 14 -2.331 0.040 -8.781 1.00 0.00 C ATOM 185 CE LYS A 14 -1.214 0.148 -9.826 1.00 0.00 C ATOM 186 NZ LYS A 14 -1.004 -1.131 -10.549 1.00 0.00 N ATOM 0 H LYS A 14 -4.241 0.802 -4.660 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.486 -1.535 -4.653 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.617 -1.080 -6.652 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.494 0.656 -6.451 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.069 0.529 -7.094 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.254 -1.192 -7.367 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.018 -0.756 -9.068 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.904 0.967 -8.768 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.461 0.932 -10.541 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -0.286 0.444 -9.336 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -0.313 -0.988 -11.313 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -0.645 -1.849 -9.888 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.906 -1.453 -10.953 1.00 0.00 H new ATOM 200 N LEU A 15 -0.220 -0.442 -4.632 1.00 0.00 N ATOM 201 CA LEU A 15 1.113 0.007 -4.280 1.00 0.00 C ATOM 202 C LEU A 15 2.038 -0.435 -5.396 1.00 0.00 C ATOM 203 O LEU A 15 2.076 -1.622 -5.726 1.00 0.00 O ATOM 204 CB LEU A 15 1.537 -0.622 -2.949 1.00 0.00 C ATOM 205 CG LEU A 15 0.569 -0.371 -1.810 1.00 0.00 C ATOM 206 CD1 LEU A 15 0.953 -1.120 -0.570 1.00 0.00 C ATOM 207 CD2 LEU A 15 0.442 1.088 -1.390 1.00 0.00 C ATOM 0 H LEU A 15 -0.222 -1.392 -5.004 1.00 0.00 H new ATOM 0 HA LEU A 15 1.147 1.090 -4.162 1.00 0.00 H new ATOM 0 HB2 LEU A 15 1.648 -1.698 -3.087 1.00 0.00 H new ATOM 0 HB3 LEU A 15 2.517 -0.233 -2.671 1.00 0.00 H new ATOM 0 HG LEU A 15 -0.381 -0.713 -2.221 1.00 0.00 H new ATOM 0 HD11 LEU A 15 0.232 -0.910 0.220 1.00 0.00 H new ATOM 0 HD12 LEU A 15 0.961 -2.190 -0.779 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.946 -0.805 -0.248 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -0.272 1.170 -0.570 1.00 0.00 H new ATOM 0 HD22 LEU A 15 1.414 1.459 -1.064 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.093 1.681 -2.235 1.00 0.00 H new ATOM 219 N ARG A 16 2.771 0.510 -5.977 1.00 0.00 N ATOM 220 CA ARG A 16 3.640 0.238 -7.121 1.00 0.00 C ATOM 221 C ARG A 16 5.004 0.884 -6.964 1.00 0.00 C ATOM 222 O ARG A 16 5.120 2.092 -6.792 1.00 0.00 O ATOM 223 CB ARG A 16 2.912 0.661 -8.405 1.00 0.00 C ATOM 224 CG ARG A 16 3.760 0.371 -9.654 1.00 0.00 C ATOM 225 CD ARG A 16 4.487 1.604 -10.196 1.00 0.00 C ATOM 226 NE ARG A 16 3.582 2.639 -10.730 1.00 0.00 N ATOM 227 CZ ARG A 16 2.979 2.675 -11.902 1.00 0.00 C ATOM 228 NH1 ARG A 16 2.998 1.686 -12.751 1.00 0.00 N ATOM 229 NH2 ARG A 16 2.340 3.756 -12.226 1.00 0.00 N ATOM 0 H ARG A 16 2.781 1.483 -5.671 1.00 0.00 H new ATOM 0 HA ARG A 16 3.844 -0.831 -7.181 1.00 0.00 H new ATOM 0 HB2 ARG A 16 1.962 0.131 -8.478 1.00 0.00 H new ATOM 0 HB3 ARG A 16 2.681 1.725 -8.360 1.00 0.00 H new ATOM 0 HG2 ARG A 16 4.494 -0.398 -9.415 1.00 0.00 H new ATOM 0 HG3 ARG A 16 3.116 -0.034 -10.435 1.00 0.00 H new ATOM 0 HD2 ARG A 16 5.091 2.038 -9.399 1.00 0.00 H new ATOM 0 HD3 ARG A 16 5.174 1.293 -10.983 1.00 0.00 H new ATOM 0 HE ARG A 16 3.399 3.430 -10.112 1.00 0.00 H new ATOM 0 HH11 ARG A 16 3.498 0.827 -12.522 1.00 0.00 H new ATOM 0 HH12 ARG A 16 2.513 1.771 -13.644 1.00 0.00 H new ATOM 0 HH21 ARG A 16 2.315 4.546 -11.581 1.00 0.00 H new ATOM 0 HH22 ARG A 16 1.863 3.816 -13.126 1.00 0.00 H new ATOM 243 N GLY A 17 6.034 0.055 -7.042 1.00 0.00 N ATOM 244 CA GLY A 17 7.429 0.469 -6.994 1.00 0.00 C ATOM 245 C GLY A 17 8.307 -0.376 -6.050 1.00 0.00 C ATOM 246 O GLY A 17 9.533 -0.337 -6.157 1.00 0.00 O ATOM 0 H GLY A 17 5.919 -0.953 -7.143 1.00 0.00 H new ATOM 0 HA2 GLY A 17 7.846 0.420 -8.000 1.00 0.00 H new ATOM 0 HA3 GLY A 17 7.476 1.512 -6.680 1.00 0.00 H new ATOM 250 N LEU A 18 7.645 -1.080 -5.116 1.00 0.00 N ATOM 251 CA LEU A 18 8.175 -1.747 -3.916 1.00 0.00 C ATOM 252 C LEU A 18 9.508 -2.529 -4.071 1.00 0.00 C ATOM 253 O LEU A 18 9.821 -2.995 -5.168 1.00 0.00 O ATOM 254 CB LEU A 18 7.121 -2.684 -3.258 1.00 0.00 C ATOM 255 CG LEU A 18 5.665 -2.781 -3.765 1.00 0.00 C ATOM 256 CD1 LEU A 18 5.107 -4.114 -3.279 1.00 0.00 C ATOM 257 CD2 LEU A 18 4.693 -1.701 -3.270 1.00 0.00 C ATOM 0 H LEU A 18 6.636 -1.208 -5.189 1.00 0.00 H new ATOM 0 HA LEU A 18 8.408 -0.897 -3.275 1.00 0.00 H new ATOM 0 HB2 LEU A 18 7.533 -3.693 -3.297 1.00 0.00 H new ATOM 0 HB3 LEU A 18 7.067 -2.403 -2.206 1.00 0.00 H new ATOM 0 HG LEU A 18 5.728 -2.661 -4.846 1.00 0.00 H new ATOM 0 HD11 LEU A 18 4.076 -4.222 -3.617 1.00 0.00 H new ATOM 0 HD12 LEU A 18 5.708 -4.929 -3.682 1.00 0.00 H new ATOM 0 HD13 LEU A 18 5.137 -4.145 -2.190 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.705 -1.878 -3.695 1.00 0.00 H new ATOM 0 HD22 LEU A 18 4.632 -1.737 -2.182 1.00 0.00 H new ATOM 0 HD23 LEU A 18 5.051 -0.719 -3.581 1.00 0.00 H new ATOM 269 N PRO A 19 10.236 -2.789 -2.956 1.00 0.00 N ATOM 270 CA PRO A 19 11.495 -3.565 -2.861 1.00 0.00 C ATOM 271 C PRO A 19 11.576 -4.985 -3.466 1.00 0.00 C ATOM 272 O PRO A 19 12.578 -5.667 -3.252 1.00 0.00 O ATOM 273 CB PRO A 19 11.828 -3.618 -1.366 1.00 0.00 C ATOM 274 CG PRO A 19 11.230 -2.323 -0.846 1.00 0.00 C ATOM 275 CD PRO A 19 9.947 -2.210 -1.644 1.00 0.00 C ATOM 0 HA PRO A 19 12.206 -3.038 -3.498 1.00 0.00 H new ATOM 0 HB2 PRO A 19 11.387 -4.490 -0.883 1.00 0.00 H new ATOM 0 HB3 PRO A 19 12.903 -3.667 -1.192 1.00 0.00 H new ATOM 0 HG2 PRO A 19 11.038 -2.366 0.226 1.00 0.00 H new ATOM 0 HG3 PRO A 19 11.891 -1.473 -1.018 1.00 0.00 H new ATOM 0 HD2 PRO A 19 9.134 -2.744 -1.153 1.00 0.00 H new ATOM 0 HD3 PRO A 19 9.635 -1.170 -1.737 1.00 0.00 H new ATOM 283 N TRP A 20 10.550 -5.464 -4.180 1.00 0.00 N ATOM 284 CA TRP A 20 10.443 -6.770 -4.861 1.00 0.00 C ATOM 285 C TRP A 20 10.343 -7.997 -3.931 1.00 0.00 C ATOM 286 O TRP A 20 9.685 -8.979 -4.274 1.00 0.00 O ATOM 287 CB TRP A 20 11.569 -6.923 -5.902 1.00 0.00 C ATOM 288 CG TRP A 20 11.153 -7.493 -7.224 1.00 0.00 C ATOM 289 CD1 TRP A 20 10.575 -8.700 -7.420 1.00 0.00 C ATOM 290 CD2 TRP A 20 11.262 -6.885 -8.551 1.00 0.00 C ATOM 291 NE1 TRP A 20 10.313 -8.873 -8.763 1.00 0.00 N ATOM 292 CE2 TRP A 20 10.707 -7.787 -9.507 1.00 0.00 C ATOM 293 CE3 TRP A 20 11.769 -5.663 -9.047 1.00 0.00 C ATOM 294 CZ2 TRP A 20 10.637 -7.491 -10.876 1.00 0.00 C ATOM 295 CZ3 TRP A 20 11.721 -5.360 -10.423 1.00 0.00 C ATOM 296 CH2 TRP A 20 11.155 -6.268 -11.336 1.00 0.00 C ATOM 0 H TRP A 20 9.704 -4.909 -4.310 1.00 0.00 H new ATOM 0 HA TRP A 20 9.478 -6.757 -5.368 1.00 0.00 H new ATOM 0 HB2 TRP A 20 12.017 -5.944 -6.073 1.00 0.00 H new ATOM 0 HB3 TRP A 20 12.346 -7.560 -5.480 1.00 0.00 H new ATOM 0 HD1 TRP A 20 10.353 -9.418 -6.644 1.00 0.00 H new ATOM 0 HE1 TRP A 20 9.879 -9.708 -9.157 1.00 0.00 H new ATOM 0 HE3 TRP A 20 12.200 -4.949 -8.361 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 10.192 -8.192 -11.566 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 12.122 -4.423 -10.779 1.00 0.00 H new ATOM 0 HH2 TRP A 20 11.119 -6.026 -12.388 1.00 0.00 H new ATOM 307 N SER A 21 10.904 -7.914 -2.723 1.00 0.00 N ATOM 308 CA SER A 21 10.786 -8.888 -1.626 1.00 0.00 C ATOM 309 C SER A 21 10.043 -8.283 -0.420 1.00 0.00 C ATOM 310 O SER A 21 10.173 -8.747 0.715 1.00 0.00 O ATOM 311 CB SER A 21 12.177 -9.426 -1.258 1.00 0.00 C ATOM 312 OG SER A 21 13.005 -8.413 -0.701 1.00 0.00 O ATOM 0 H SER A 21 11.489 -7.119 -2.465 1.00 0.00 H new ATOM 0 HA SER A 21 10.182 -9.733 -1.958 1.00 0.00 H new ATOM 0 HB2 SER A 21 12.073 -10.244 -0.545 1.00 0.00 H new ATOM 0 HB3 SER A 21 12.654 -9.837 -2.147 1.00 0.00 H new ATOM 0 HG SER A 21 13.881 -8.792 -0.478 1.00 0.00 H new ATOM 318 N CYS A 22 9.275 -7.214 -0.677 1.00 0.00 N ATOM 319 CA CYS A 22 8.408 -6.533 0.284 1.00 0.00 C ATOM 320 C CYS A 22 7.394 -7.510 0.920 1.00 0.00 C ATOM 321 O CYS A 22 7.027 -8.524 0.314 1.00 0.00 O ATOM 322 CB CYS A 22 7.715 -5.382 -0.467 1.00 0.00 C ATOM 323 SG CYS A 22 6.960 -4.184 0.669 1.00 0.00 S ATOM 0 H CYS A 22 9.243 -6.785 -1.602 1.00 0.00 H new ATOM 0 HA CYS A 22 8.990 -6.136 1.115 1.00 0.00 H new ATOM 0 HB2 CYS A 22 8.442 -4.873 -1.100 1.00 0.00 H new ATOM 0 HB3 CYS A 22 6.948 -5.789 -1.126 1.00 0.00 H new ATOM 0 HG CYS A 22 7.850 -3.778 1.526 1.00 0.00 H new ATOM 329 N SER A 23 6.908 -7.200 2.124 1.00 0.00 N ATOM 330 CA SER A 23 5.939 -8.025 2.858 1.00 0.00 C ATOM 331 C SER A 23 4.947 -7.206 3.662 1.00 0.00 C ATOM 332 O SER A 23 5.101 -6.011 3.891 1.00 0.00 O ATOM 333 CB SER A 23 6.624 -8.994 3.834 1.00 0.00 C ATOM 334 OG SER A 23 7.384 -8.296 4.807 1.00 0.00 O ATOM 0 H SER A 23 7.180 -6.355 2.627 1.00 0.00 H new ATOM 0 HA SER A 23 5.411 -8.576 2.079 1.00 0.00 H new ATOM 0 HB2 SER A 23 5.871 -9.607 4.329 1.00 0.00 H new ATOM 0 HB3 SER A 23 7.273 -9.672 3.280 1.00 0.00 H new ATOM 0 HG SER A 23 7.077 -8.547 5.703 1.00 0.00 H new ATOM 340 N VAL A 24 3.933 -7.904 4.153 1.00 0.00 N ATOM 341 CA VAL A 24 2.993 -7.523 5.182 1.00 0.00 C ATOM 342 C VAL A 24 3.534 -6.730 6.373 1.00 0.00 C ATOM 343 O VAL A 24 2.838 -5.856 6.882 1.00 0.00 O ATOM 344 CB VAL A 24 2.285 -8.788 5.652 1.00 0.00 C ATOM 345 CG1 VAL A 24 1.064 -8.332 6.385 1.00 0.00 C ATOM 346 CG2 VAL A 24 1.816 -9.635 4.468 1.00 0.00 C ATOM 0 H VAL A 24 3.734 -8.841 3.803 1.00 0.00 H new ATOM 0 HA VAL A 24 2.319 -6.805 4.714 1.00 0.00 H new ATOM 0 HB VAL A 24 2.963 -9.386 6.261 1.00 0.00 H new ATOM 0 HG11 VAL A 24 0.512 -9.199 6.748 1.00 0.00 H new ATOM 0 HG12 VAL A 24 1.358 -7.710 7.230 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.430 -7.754 5.712 1.00 0.00 H new ATOM 0 HG21 VAL A 24 1.315 -10.530 4.837 1.00 0.00 H new ATOM 0 HG22 VAL A 24 1.122 -9.056 3.858 1.00 0.00 H new ATOM 0 HG23 VAL A 24 2.676 -9.924 3.864 1.00 0.00 H new ATOM 356 N GLU A 25 4.764 -6.953 6.816 1.00 0.00 N ATOM 357 CA GLU A 25 5.332 -6.147 7.895 1.00 0.00 C ATOM 358 C GLU A 25 5.809 -4.789 7.378 1.00 0.00 C ATOM 359 O GLU A 25 5.741 -3.790 8.084 1.00 0.00 O ATOM 360 CB GLU A 25 6.494 -6.906 8.523 1.00 0.00 C ATOM 361 CG GLU A 25 6.019 -8.206 9.184 1.00 0.00 C ATOM 362 CD GLU A 25 5.893 -9.415 8.226 1.00 0.00 C ATOM 363 OE1 GLU A 25 6.489 -9.413 7.120 1.00 0.00 O ATOM 364 OE2 GLU A 25 5.190 -10.392 8.586 1.00 0.00 O ATOM 0 H GLU A 25 5.384 -7.676 6.452 1.00 0.00 H new ATOM 0 HA GLU A 25 4.560 -5.965 8.642 1.00 0.00 H new ATOM 0 HB2 GLU A 25 7.237 -7.135 7.759 1.00 0.00 H new ATOM 0 HB3 GLU A 25 6.984 -6.276 9.266 1.00 0.00 H new ATOM 0 HG2 GLU A 25 6.713 -8.465 9.983 1.00 0.00 H new ATOM 0 HG3 GLU A 25 5.050 -8.027 9.649 1.00 0.00 H new ATOM 371 N ASP A 26 6.232 -4.746 6.117 1.00 0.00 N ATOM 372 CA ASP A 26 6.832 -3.612 5.421 1.00 0.00 C ATOM 373 C ASP A 26 5.815 -2.690 4.725 1.00 0.00 C ATOM 374 O ASP A 26 6.111 -1.555 4.346 1.00 0.00 O ATOM 375 CB ASP A 26 7.768 -4.193 4.370 1.00 0.00 C ATOM 376 CG ASP A 26 8.889 -3.216 3.967 1.00 0.00 C ATOM 377 OD1 ASP A 26 9.336 -2.405 4.819 1.00 0.00 O ATOM 378 OD2 ASP A 26 9.348 -3.299 2.804 1.00 0.00 O ATOM 0 H ASP A 26 6.159 -5.563 5.511 1.00 0.00 H new ATOM 0 HA ASP A 26 7.339 -2.991 6.160 1.00 0.00 H new ATOM 0 HB2 ASP A 26 8.213 -5.111 4.753 1.00 0.00 H new ATOM 0 HB3 ASP A 26 7.191 -4.463 3.485 1.00 0.00 H new ATOM 383 N VAL A 27 4.584 -3.176 4.595 1.00 0.00 N ATOM 384 CA VAL A 27 3.436 -2.428 4.073 1.00 0.00 C ATOM 385 C VAL A 27 2.858 -1.711 5.278 1.00 0.00 C ATOM 386 O VAL A 27 2.865 -0.491 5.361 1.00 0.00 O ATOM 387 CB VAL A 27 2.446 -3.397 3.379 1.00 0.00 C ATOM 388 CG1 VAL A 27 1.820 -4.447 4.263 1.00 0.00 C ATOM 389 CG2 VAL A 27 1.349 -2.726 2.596 1.00 0.00 C ATOM 0 H VAL A 27 4.346 -4.133 4.858 1.00 0.00 H new ATOM 0 HA VAL A 27 3.696 -1.702 3.303 1.00 0.00 H new ATOM 0 HB VAL A 27 3.123 -3.900 2.689 1.00 0.00 H new ATOM 0 HG11 VAL A 27 1.146 -5.067 3.671 1.00 0.00 H new ATOM 0 HG12 VAL A 27 2.602 -5.072 4.696 1.00 0.00 H new ATOM 0 HG13 VAL A 27 1.259 -3.962 5.062 1.00 0.00 H new ATOM 0 HG21 VAL A 27 0.707 -3.484 2.147 1.00 0.00 H new ATOM 0 HG22 VAL A 27 0.758 -2.098 3.263 1.00 0.00 H new ATOM 0 HG23 VAL A 27 1.787 -2.110 1.811 1.00 0.00 H new ATOM 399 N GLN A 28 2.595 -2.461 6.337 1.00 0.00 N ATOM 400 CA GLN A 28 2.267 -1.933 7.646 1.00 0.00 C ATOM 401 C GLN A 28 3.346 -0.974 8.219 1.00 0.00 C ATOM 402 O GLN A 28 3.014 -0.062 8.974 1.00 0.00 O ATOM 403 CB GLN A 28 2.074 -3.183 8.489 1.00 0.00 C ATOM 404 CG GLN A 28 0.718 -3.888 8.322 1.00 0.00 C ATOM 405 CD GLN A 28 0.388 -4.565 9.643 1.00 0.00 C ATOM 406 OE1 GLN A 28 0.223 -3.955 10.693 1.00 0.00 O ATOM 407 NE2 GLN A 28 0.345 -5.867 9.646 1.00 0.00 N ATOM 0 H GLN A 28 2.605 -3.480 6.306 1.00 0.00 H new ATOM 0 HA GLN A 28 1.381 -1.298 7.623 1.00 0.00 H new ATOM 0 HB2 GLN A 28 2.865 -3.892 8.244 1.00 0.00 H new ATOM 0 HB3 GLN A 28 2.199 -2.916 9.538 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -0.057 -3.170 8.055 1.00 0.00 H new ATOM 0 HG3 GLN A 28 0.764 -4.621 7.517 1.00 0.00 H new ATOM 0 HE21 GLN A 28 0.481 -6.384 8.777 1.00 0.00 H new ATOM 0 HE22 GLN A 28 0.175 -6.370 10.517 1.00 0.00 H new ATOM 416 N ASN A 29 4.616 -1.120 7.818 1.00 0.00 N ATOM 417 CA ASN A 29 5.716 -0.173 8.059 1.00 0.00 C ATOM 418 C ASN A 29 5.627 1.108 7.217 1.00 0.00 C ATOM 419 O ASN A 29 5.865 2.193 7.751 1.00 0.00 O ATOM 420 CB ASN A 29 7.023 -0.895 7.695 1.00 0.00 C ATOM 421 CG ASN A 29 8.318 -0.122 7.860 1.00 0.00 C ATOM 422 OD1 ASN A 29 8.474 0.737 8.716 1.00 0.00 O ATOM 423 ND2 ASN A 29 9.307 -0.437 7.051 1.00 0.00 N ATOM 0 H ASN A 29 4.920 -1.939 7.292 1.00 0.00 H new ATOM 0 HA ASN A 29 5.667 0.134 9.104 1.00 0.00 H new ATOM 0 HB2 ASN A 29 7.090 -1.797 8.303 1.00 0.00 H new ATOM 0 HB3 ASN A 29 6.952 -1.215 6.656 1.00 0.00 H new ATOM 0 HD21 ASN A 29 10.207 0.036 7.137 1.00 0.00 H new ATOM 0 HD22 ASN A 29 9.174 -1.154 6.338 1.00 0.00 H new ATOM 430 N PHE A 30 5.298 1.028 5.916 1.00 0.00 N ATOM 431 CA PHE A 30 5.288 2.224 5.083 1.00 0.00 C ATOM 432 C PHE A 30 4.049 3.053 5.411 1.00 0.00 C ATOM 433 O PHE A 30 4.080 4.281 5.457 1.00 0.00 O ATOM 434 CB PHE A 30 5.299 1.812 3.612 1.00 0.00 C ATOM 435 CG PHE A 30 5.121 2.969 2.673 1.00 0.00 C ATOM 436 CD1 PHE A 30 6.091 3.978 2.633 1.00 0.00 C ATOM 437 CD2 PHE A 30 3.982 3.058 1.865 1.00 0.00 C ATOM 438 CE1 PHE A 30 5.980 5.013 1.703 1.00 0.00 C ATOM 439 CE2 PHE A 30 3.809 4.154 1.011 1.00 0.00 C ATOM 440 CZ PHE A 30 4.833 5.117 0.896 1.00 0.00 C ATOM 0 H PHE A 30 5.042 0.165 5.435 1.00 0.00 H new ATOM 0 HA PHE A 30 6.172 2.831 5.279 1.00 0.00 H new ATOM 0 HB2 PHE A 30 6.242 1.312 3.388 1.00 0.00 H new ATOM 0 HB3 PHE A 30 4.505 1.086 3.439 1.00 0.00 H new ATOM 0 HD1 PHE A 30 6.924 3.956 3.321 1.00 0.00 H new ATOM 0 HD2 PHE A 30 3.234 2.279 1.900 1.00 0.00 H new ATOM 0 HE1 PHE A 30 6.777 5.735 1.603 1.00 0.00 H new ATOM 0 HE2 PHE A 30 2.896 4.261 0.443 1.00 0.00 H new ATOM 0 HZ PHE A 30 4.737 5.930 0.192 1.00 0.00 H new ATOM 450 N LEU A 31 2.982 2.337 5.739 1.00 0.00 N ATOM 451 CA LEU A 31 1.676 2.810 6.131 1.00 0.00 C ATOM 452 C LEU A 31 1.523 2.731 7.660 1.00 0.00 C ATOM 453 O LEU A 31 0.433 2.491 8.170 1.00 0.00 O ATOM 454 CB LEU A 31 0.652 1.977 5.337 1.00 0.00 C ATOM 455 CG LEU A 31 0.853 1.997 3.803 1.00 0.00 C ATOM 456 CD1 LEU A 31 1.017 3.409 3.257 1.00 0.00 C ATOM 457 CD2 LEU A 31 1.651 0.890 3.159 1.00 0.00 C ATOM 0 H LEU A 31 3.020 1.318 5.735 1.00 0.00 H new ATOM 0 HA LEU A 31 1.515 3.862 5.895 1.00 0.00 H new ATOM 0 HB2 LEU A 31 0.698 0.944 5.682 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -0.349 2.345 5.564 1.00 0.00 H new ATOM 0 HG LEU A 31 -0.106 1.655 3.413 1.00 0.00 H new ATOM 0 HD11 LEU A 31 1.155 3.368 2.177 1.00 0.00 H new ATOM 0 HD12 LEU A 31 0.126 3.994 3.487 1.00 0.00 H new ATOM 0 HD13 LEU A 31 1.887 3.878 3.716 1.00 0.00 H new ATOM 0 HD21 LEU A 31 1.697 1.053 2.082 1.00 0.00 H new ATOM 0 HD22 LEU A 31 2.661 0.884 3.568 1.00 0.00 H new ATOM 0 HD23 LEU A 31 1.172 -0.068 3.361 1.00 0.00 H new ATOM 469 N SER A 32 2.613 2.953 8.406 1.00 0.00 N ATOM 470 CA SER A 32 2.580 3.124 9.869 1.00 0.00 C ATOM 471 C SER A 32 1.826 4.402 10.298 1.00 0.00 C ATOM 472 O SER A 32 1.442 4.550 11.458 1.00 0.00 O ATOM 473 CB SER A 32 4.003 3.060 10.433 1.00 0.00 C ATOM 474 OG SER A 32 4.023 3.065 11.852 1.00 0.00 O ATOM 0 H SER A 32 3.551 3.020 8.011 1.00 0.00 H new ATOM 0 HA SER A 32 2.010 2.299 10.297 1.00 0.00 H new ATOM 0 HB2 SER A 32 4.495 2.158 10.069 1.00 0.00 H new ATOM 0 HB3 SER A 32 4.577 3.909 10.061 1.00 0.00 H new ATOM 0 HG SER A 32 3.198 3.472 12.189 1.00 0.00 H new ATOM 480 N ASP A 33 1.524 5.294 9.346 1.00 0.00 N ATOM 481 CA ASP A 33 0.504 6.347 9.449 1.00 0.00 C ATOM 482 C ASP A 33 -0.923 5.807 9.702 1.00 0.00 C ATOM 483 O ASP A 33 -1.814 6.577 10.066 1.00 0.00 O ATOM 484 CB ASP A 33 0.478 7.136 8.124 1.00 0.00 C ATOM 485 CG ASP A 33 1.705 8.029 7.917 1.00 0.00 C ATOM 486 OD1 ASP A 33 2.785 7.504 7.558 1.00 0.00 O ATOM 487 OD2 ASP A 33 1.564 9.267 8.063 1.00 0.00 O ATOM 0 H ASP A 33 2.003 5.303 8.446 1.00 0.00 H new ATOM 0 HA ASP A 33 0.778 6.966 10.304 1.00 0.00 H new ATOM 0 HB2 ASP A 33 0.407 6.433 7.294 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -0.419 7.754 8.097 1.00 0.00 H new ATOM 492 N CYS A 34 -1.172 4.519 9.439 1.00 0.00 N ATOM 493 CA CYS A 34 -2.415 4.087 8.803 1.00 0.00 C ATOM 494 C CYS A 34 -2.994 2.769 9.353 1.00 0.00 C ATOM 495 O CYS A 34 -2.263 1.893 9.825 1.00 0.00 O ATOM 496 CB CYS A 34 -2.083 3.979 7.302 1.00 0.00 C ATOM 497 SG CYS A 34 -3.459 4.643 6.373 1.00 0.00 S ATOM 0 H CYS A 34 -0.527 3.760 9.658 1.00 0.00 H new ATOM 0 HA CYS A 34 -3.205 4.808 9.011 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.170 4.530 7.074 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.905 2.940 7.026 1.00 0.00 H new ATOM 0 HG CYS A 34 -3.053 5.648 5.655 1.00 0.00 H new ATOM 503 N THR A 35 -4.318 2.612 9.265 1.00 0.00 N ATOM 504 CA THR A 35 -5.049 1.400 9.681 1.00 0.00 C ATOM 505 C THR A 35 -5.353 0.538 8.463 1.00 0.00 C ATOM 506 O THR A 35 -6.017 0.986 7.531 1.00 0.00 O ATOM 507 CB THR A 35 -6.408 1.706 10.348 1.00 0.00 C ATOM 508 OG1 THR A 35 -6.390 2.915 11.078 1.00 0.00 O ATOM 509 CG2 THR A 35 -6.853 0.595 11.299 1.00 0.00 C ATOM 0 H THR A 35 -4.931 3.338 8.894 1.00 0.00 H new ATOM 0 HA THR A 35 -4.402 0.898 10.401 1.00 0.00 H new ATOM 0 HB THR A 35 -7.112 1.787 9.520 1.00 0.00 H new ATOM 0 HG1 THR A 35 -6.394 3.673 10.456 1.00 0.00 H new ATOM 0 HG21 THR A 35 -7.813 0.858 11.742 1.00 0.00 H new ATOM 0 HG22 THR A 35 -6.952 -0.339 10.746 1.00 0.00 H new ATOM 0 HG23 THR A 35 -6.111 0.473 12.088 1.00 0.00 H new ATOM 517 N ILE A 36 -4.954 -0.729 8.496 1.00 0.00 N ATOM 518 CA ILE A 36 -5.435 -1.755 7.558 1.00 0.00 C ATOM 519 C ILE A 36 -6.557 -2.541 8.251 1.00 0.00 C ATOM 520 O ILE A 36 -6.566 -2.697 9.472 1.00 0.00 O ATOM 521 CB ILE A 36 -4.242 -2.665 7.115 1.00 0.00 C ATOM 522 CG1 ILE A 36 -3.405 -2.076 5.959 1.00 0.00 C ATOM 523 CG2 ILE A 36 -4.626 -4.074 6.617 1.00 0.00 C ATOM 524 CD1 ILE A 36 -2.520 -0.880 6.295 1.00 0.00 C ATOM 0 H ILE A 36 -4.282 -1.083 9.177 1.00 0.00 H new ATOM 0 HA ILE A 36 -5.839 -1.308 6.650 1.00 0.00 H new ATOM 0 HB ILE A 36 -3.685 -2.724 8.050 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -2.770 -2.868 5.560 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -4.087 -1.782 5.161 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -3.725 -4.619 6.336 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -5.143 -4.612 7.412 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -5.282 -3.988 5.751 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -1.985 -0.561 5.401 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -3.139 -0.060 6.660 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -1.803 -1.163 7.065 1.00 0.00 H new ATOM 536 N HIS A 37 -7.497 -3.066 7.466 1.00 0.00 N ATOM 537 CA HIS A 37 -8.691 -3.830 7.906 1.00 0.00 C ATOM 538 C HIS A 37 -8.418 -5.195 8.610 1.00 0.00 C ATOM 539 O HIS A 37 -9.329 -5.963 8.914 1.00 0.00 O ATOM 540 CB HIS A 37 -9.625 -3.883 6.680 1.00 0.00 C ATOM 541 CG HIS A 37 -10.800 -4.822 6.649 1.00 0.00 C ATOM 542 ND1 HIS A 37 -11.265 -5.492 5.539 1.00 0.00 N ATOM 543 CD2 HIS A 37 -11.738 -4.987 7.637 1.00 0.00 C ATOM 544 CE1 HIS A 37 -12.430 -6.064 5.863 1.00 0.00 C ATOM 545 NE2 HIS A 37 -12.764 -5.797 7.137 1.00 0.00 N ATOM 0 H HIS A 37 -7.455 -2.972 6.451 1.00 0.00 H new ATOM 0 HA HIS A 37 -9.176 -3.318 8.737 1.00 0.00 H new ATOM 0 HB2 HIS A 37 -10.015 -2.876 6.530 1.00 0.00 H new ATOM 0 HB3 HIS A 37 -9.005 -4.117 5.814 1.00 0.00 H new ATOM 0 HD1 HIS A 37 -10.803 -5.543 4.631 1.00 0.00 H new ATOM 0 HD2 HIS A 37 -11.692 -4.564 8.630 1.00 0.00 H new ATOM 0 HE1 HIS A 37 -13.025 -6.662 5.189 1.00 0.00 H new ATOM 553 N ASP A 38 -7.161 -5.472 8.950 1.00 0.00 N ATOM 554 CA ASP A 38 -6.702 -6.535 9.862 1.00 0.00 C ATOM 555 C ASP A 38 -5.217 -6.319 10.205 1.00 0.00 C ATOM 556 O ASP A 38 -4.843 -6.141 11.365 1.00 0.00 O ATOM 557 CB ASP A 38 -6.874 -7.917 9.207 1.00 0.00 C ATOM 558 CG ASP A 38 -6.084 -9.007 9.953 1.00 0.00 C ATOM 559 OD1 ASP A 38 -6.582 -9.531 10.976 1.00 0.00 O ATOM 560 OD2 ASP A 38 -4.955 -9.318 9.501 1.00 0.00 O ATOM 0 H ASP A 38 -6.382 -4.930 8.576 1.00 0.00 H new ATOM 0 HA ASP A 38 -7.301 -6.495 10.771 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -7.931 -8.182 9.190 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -6.540 -7.872 8.170 1.00 0.00 H new ATOM 565 N GLY A 39 -4.388 -6.327 9.158 1.00 0.00 N ATOM 566 CA GLY A 39 -2.934 -6.197 9.201 1.00 0.00 C ATOM 567 C GLY A 39 -2.235 -7.037 8.136 1.00 0.00 C ATOM 568 O GLY A 39 -1.311 -6.565 7.478 1.00 0.00 O ATOM 0 H GLY A 39 -4.736 -6.430 8.205 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -2.663 -5.150 9.067 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -2.576 -6.496 10.186 1.00 0.00 H new ATOM 572 N ALA A 40 -2.736 -8.247 7.909 1.00 0.00 N ATOM 573 CA ALA A 40 -2.279 -9.175 6.873 1.00 0.00 C ATOM 574 C ALA A 40 -3.462 -9.734 6.075 1.00 0.00 C ATOM 575 O ALA A 40 -3.358 -9.950 4.869 1.00 0.00 O ATOM 576 CB ALA A 40 -1.565 -10.334 7.587 1.00 0.00 C ATOM 0 H ALA A 40 -3.504 -8.626 8.463 1.00 0.00 H new ATOM 0 HA ALA A 40 -1.618 -8.658 6.178 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -1.207 -11.051 6.848 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -0.719 -9.946 8.155 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -2.261 -10.828 8.265 1.00 0.00 H new ATOM 582 N ALA A 41 -4.626 -9.866 6.717 1.00 0.00 N ATOM 583 CA ALA A 41 -5.878 -10.279 6.070 1.00 0.00 C ATOM 584 C ALA A 41 -6.554 -9.107 5.321 1.00 0.00 C ATOM 585 O ALA A 41 -7.767 -9.104 5.100 1.00 0.00 O ATOM 586 CB ALA A 41 -6.792 -10.939 7.109 1.00 0.00 C ATOM 0 H ALA A 41 -4.728 -9.687 7.716 1.00 0.00 H new ATOM 0 HA ALA A 41 -5.658 -11.018 5.300 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -7.722 -11.247 6.632 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -6.294 -11.812 7.529 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -7.011 -10.228 7.905 1.00 0.00 H new ATOM 592 N GLY A 42 -5.763 -8.094 4.947 1.00 0.00 N ATOM 593 CA GLY A 42 -6.171 -6.941 4.167 1.00 0.00 C ATOM 594 C GLY A 42 -4.988 -6.458 3.340 1.00 0.00 C ATOM 595 O GLY A 42 -4.936 -5.296 2.979 1.00 0.00 O ATOM 0 H GLY A 42 -4.775 -8.064 5.197 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -7.004 -7.203 3.515 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -6.520 -6.145 4.825 1.00 0.00 H new ATOM 599 N VAL A 43 -4.009 -7.323 3.056 1.00 0.00 N ATOM 600 CA VAL A 43 -2.861 -7.057 2.230 1.00 0.00 C ATOM 601 C VAL A 43 -2.639 -8.232 1.274 1.00 0.00 C ATOM 602 O VAL A 43 -2.946 -9.385 1.589 1.00 0.00 O ATOM 603 CB VAL A 43 -1.656 -6.804 3.136 1.00 0.00 C ATOM 604 CG1 VAL A 43 -1.840 -5.877 4.339 1.00 0.00 C ATOM 605 CG2 VAL A 43 -0.776 -7.963 3.444 1.00 0.00 C ATOM 0 H VAL A 43 -4.011 -8.275 3.423 1.00 0.00 H new ATOM 0 HA VAL A 43 -3.014 -6.168 1.618 1.00 0.00 H new ATOM 0 HB VAL A 43 -1.092 -6.202 2.423 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -0.899 -5.797 4.884 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -2.145 -4.889 3.994 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -2.607 -6.284 4.998 1.00 0.00 H new ATOM 0 HG21 VAL A 43 0.036 -7.640 4.095 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -1.357 -8.738 3.945 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -0.362 -8.362 2.518 1.00 0.00 H new ATOM 615 N HIS A 44 -2.078 -7.937 0.108 1.00 0.00 N ATOM 616 CA HIS A 44 -1.862 -8.882 -0.976 1.00 0.00 C ATOM 617 C HIS A 44 -0.658 -8.418 -1.795 1.00 0.00 C ATOM 618 O HIS A 44 -0.473 -7.219 -2.003 1.00 0.00 O ATOM 619 CB HIS A 44 -3.096 -8.934 -1.892 1.00 0.00 C ATOM 620 CG HIS A 44 -4.436 -8.680 -1.245 1.00 0.00 C ATOM 621 ND1 HIS A 44 -4.940 -7.434 -0.966 1.00 0.00 N ATOM 622 CD2 HIS A 44 -5.391 -9.592 -0.883 1.00 0.00 C ATOM 623 CE1 HIS A 44 -6.162 -7.579 -0.442 1.00 0.00 C ATOM 624 NE2 HIS A 44 -6.487 -8.882 -0.364 1.00 0.00 N ATOM 0 H HIS A 44 -1.749 -6.998 -0.115 1.00 0.00 H new ATOM 0 HA HIS A 44 -1.686 -9.874 -0.560 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -2.959 -8.202 -2.688 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -3.127 -9.916 -2.364 1.00 0.00 H new ATOM 0 HD1 HIS A 44 -4.463 -6.547 -1.130 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -5.315 -10.665 -0.979 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -6.798 -6.765 -0.126 1.00 0.00 H new ATOM 632 N PHE A 45 0.135 -9.352 -2.306 1.00 0.00 N ATOM 633 CA PHE A 45 1.394 -9.063 -2.991 1.00 0.00 C ATOM 634 C PHE A 45 1.382 -9.724 -4.373 1.00 0.00 C ATOM 635 O PHE A 45 0.937 -10.864 -4.523 1.00 0.00 O ATOM 636 CB PHE A 45 2.553 -9.496 -2.078 1.00 0.00 C ATOM 637 CG PHE A 45 2.811 -8.511 -0.943 1.00 0.00 C ATOM 638 CD1 PHE A 45 2.043 -8.518 0.247 1.00 0.00 C ATOM 639 CD2 PHE A 45 3.805 -7.525 -1.113 1.00 0.00 C ATOM 640 CE1 PHE A 45 2.253 -7.530 1.219 1.00 0.00 C ATOM 641 CE2 PHE A 45 4.029 -6.559 -0.118 1.00 0.00 C ATOM 642 CZ PHE A 45 3.251 -6.567 1.049 1.00 0.00 C ATOM 0 H PHE A 45 -0.080 -10.348 -2.257 1.00 0.00 H new ATOM 0 HA PHE A 45 1.529 -7.998 -3.178 1.00 0.00 H new ATOM 0 HB2 PHE A 45 2.332 -10.477 -1.658 1.00 0.00 H new ATOM 0 HB3 PHE A 45 3.459 -9.602 -2.674 1.00 0.00 H new ATOM 0 HD1 PHE A 45 1.297 -9.283 0.405 1.00 0.00 H new ATOM 0 HD2 PHE A 45 4.399 -7.513 -2.015 1.00 0.00 H new ATOM 0 HE1 PHE A 45 1.638 -7.513 2.107 1.00 0.00 H new ATOM 0 HE2 PHE A 45 4.798 -5.812 -0.251 1.00 0.00 H new ATOM 0 HZ PHE A 45 3.424 -5.828 1.817 1.00 0.00 H new ATOM 652 N ILE A 46 1.793 -8.971 -5.397 1.00 0.00 N ATOM 653 CA ILE A 46 1.569 -9.290 -6.817 1.00 0.00 C ATOM 654 C ILE A 46 2.797 -9.960 -7.411 1.00 0.00 C ATOM 655 O ILE A 46 3.941 -9.859 -6.961 1.00 0.00 O ATOM 656 CB ILE A 46 1.173 -7.997 -7.584 1.00 0.00 C ATOM 657 CG1 ILE A 46 -0.143 -7.403 -7.015 1.00 0.00 C ATOM 658 CG2 ILE A 46 1.124 -8.103 -9.129 1.00 0.00 C ATOM 659 CD1 ILE A 46 -1.404 -7.676 -7.835 1.00 0.00 C ATOM 0 H ILE A 46 2.305 -8.099 -5.262 1.00 0.00 H new ATOM 0 HA ILE A 46 0.746 -9.999 -6.910 1.00 0.00 H new ATOM 0 HB ILE A 46 2.001 -7.312 -7.402 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -0.293 -7.798 -6.010 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -0.021 -6.324 -6.919 1.00 0.00 H new ATOM 0 HG21 ILE A 46 0.837 -7.140 -9.551 1.00 0.00 H new ATOM 0 HG22 ILE A 46 2.107 -8.385 -9.506 1.00 0.00 H new ATOM 0 HG23 ILE A 46 0.394 -8.859 -9.419 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -2.263 -7.216 -7.346 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -1.287 -7.255 -8.834 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -1.563 -8.752 -7.911 1.00 0.00 H new ATOM 671 N TYR A 47 2.474 -10.666 -8.473 1.00 0.00 N ATOM 672 CA TYR A 47 3.236 -11.666 -9.163 1.00 0.00 C ATOM 673 C TYR A 47 3.030 -11.402 -10.661 1.00 0.00 C ATOM 674 O TYR A 47 1.961 -10.938 -11.069 1.00 0.00 O ATOM 675 CB TYR A 47 2.654 -13.000 -8.680 1.00 0.00 C ATOM 676 CG TYR A 47 3.305 -13.556 -7.424 1.00 0.00 C ATOM 677 CD1 TYR A 47 2.842 -13.147 -6.161 1.00 0.00 C ATOM 678 CD2 TYR A 47 4.368 -14.475 -7.512 1.00 0.00 C ATOM 679 CE1 TYR A 47 3.449 -13.627 -4.985 1.00 0.00 C ATOM 680 CE2 TYR A 47 4.980 -14.964 -6.340 1.00 0.00 C ATOM 681 CZ TYR A 47 4.524 -14.538 -5.072 1.00 0.00 C ATOM 682 OH TYR A 47 5.127 -15.003 -3.943 1.00 0.00 O ATOM 0 H TYR A 47 1.566 -10.532 -8.918 1.00 0.00 H new ATOM 0 HA TYR A 47 4.310 -11.665 -8.978 1.00 0.00 H new ATOM 0 HB2 TYR A 47 1.588 -12.870 -8.494 1.00 0.00 H new ATOM 0 HB3 TYR A 47 2.751 -13.735 -9.479 1.00 0.00 H new ATOM 0 HD1 TYR A 47 2.013 -12.458 -6.092 1.00 0.00 H new ATOM 0 HD2 TYR A 47 4.715 -14.806 -8.480 1.00 0.00 H new ATOM 0 HE1 TYR A 47 3.093 -13.299 -4.019 1.00 0.00 H new ATOM 0 HE2 TYR A 47 5.798 -15.665 -6.411 1.00 0.00 H new ATOM 0 HH TYR A 47 5.847 -15.622 -4.188 1.00 0.00 H new ATOM 793 N SER A 54 6.737 -9.374 -8.103 1.00 0.00 N ATOM 794 CA SER A 54 6.832 -8.086 -8.796 1.00 0.00 C ATOM 795 C SER A 54 7.008 -6.943 -7.779 1.00 0.00 C ATOM 796 O SER A 54 6.800 -7.126 -6.576 1.00 0.00 O ATOM 797 CB SER A 54 5.570 -7.887 -9.656 1.00 0.00 C ATOM 798 OG SER A 54 4.473 -7.563 -8.827 1.00 0.00 O ATOM 0 HA SER A 54 7.705 -8.078 -9.448 1.00 0.00 H new ATOM 0 HB2 SER A 54 5.736 -7.092 -10.383 1.00 0.00 H new ATOM 0 HB3 SER A 54 5.356 -8.795 -10.220 1.00 0.00 H new ATOM 0 HG SER A 54 4.522 -8.087 -8.000 1.00 0.00 H new ATOM 804 N GLY A 55 7.336 -5.737 -8.250 1.00 0.00 N ATOM 805 CA GLY A 55 7.293 -4.506 -7.442 1.00 0.00 C ATOM 806 C GLY A 55 5.881 -3.925 -7.330 1.00 0.00 C ATOM 807 O GLY A 55 5.707 -2.715 -7.467 1.00 0.00 O ATOM 0 H GLY A 55 7.642 -5.582 -9.211 1.00 0.00 H new ATOM 0 HA2 GLY A 55 7.675 -4.718 -6.443 1.00 0.00 H new ATOM 0 HA3 GLY A 55 7.954 -3.761 -7.885 1.00 0.00 H new ATOM 811 N GLU A 56 4.866 -4.763 -7.103 1.00 0.00 N ATOM 812 CA GLU A 56 3.480 -4.342 -6.869 1.00 0.00 C ATOM 813 C GLU A 56 2.783 -5.137 -5.753 1.00 0.00 C ATOM 814 O GLU A 56 3.125 -6.283 -5.444 1.00 0.00 O ATOM 815 CB GLU A 56 2.639 -4.410 -8.163 1.00 0.00 C ATOM 816 CG GLU A 56 2.700 -3.109 -8.980 1.00 0.00 C ATOM 817 CD GLU A 56 1.515 -2.932 -9.950 1.00 0.00 C ATOM 818 OE1 GLU A 56 0.366 -3.311 -9.619 1.00 0.00 O ATOM 819 OE2 GLU A 56 1.686 -2.297 -11.017 1.00 0.00 O ATOM 0 H GLU A 56 4.986 -5.775 -7.076 1.00 0.00 H new ATOM 0 HA GLU A 56 3.545 -3.306 -6.538 1.00 0.00 H new ATOM 0 HB2 GLU A 56 2.993 -5.237 -8.778 1.00 0.00 H new ATOM 0 HB3 GLU A 56 1.602 -4.625 -7.906 1.00 0.00 H new ATOM 0 HG2 GLU A 56 2.728 -2.261 -8.296 1.00 0.00 H new ATOM 0 HG3 GLU A 56 3.630 -3.090 -9.549 1.00 0.00 H new ATOM 826 N ALA A 57 1.780 -4.500 -5.147 1.00 0.00 N ATOM 827 CA ALA A 57 0.921 -5.041 -4.096 1.00 0.00 C ATOM 828 C ALA A 57 -0.389 -4.240 -3.992 1.00 0.00 C ATOM 829 O ALA A 57 -0.525 -3.177 -4.590 1.00 0.00 O ATOM 830 CB ALA A 57 1.696 -5.002 -2.778 1.00 0.00 C ATOM 0 H ALA A 57 1.533 -3.541 -5.390 1.00 0.00 H new ATOM 0 HA ALA A 57 0.648 -6.070 -4.332 1.00 0.00 H new ATOM 0 HB1 ALA A 57 1.073 -5.402 -1.978 1.00 0.00 H new ATOM 0 HB2 ALA A 57 2.600 -5.604 -2.870 1.00 0.00 H new ATOM 0 HB3 ALA A 57 1.968 -3.972 -2.546 1.00 0.00 H new ATOM 836 N PHE A 58 -1.356 -4.752 -3.236 1.00 0.00 N ATOM 837 CA PHE A 58 -2.691 -4.175 -3.039 1.00 0.00 C ATOM 838 C PHE A 58 -3.134 -4.455 -1.591 1.00 0.00 C ATOM 839 O PHE A 58 -2.850 -5.519 -1.048 1.00 0.00 O ATOM 840 CB PHE A 58 -3.682 -4.824 -4.016 1.00 0.00 C ATOM 841 CG PHE A 58 -3.608 -4.334 -5.455 1.00 0.00 C ATOM 842 CD1 PHE A 58 -2.540 -4.728 -6.281 1.00 0.00 C ATOM 843 CD2 PHE A 58 -4.604 -3.497 -5.989 1.00 0.00 C ATOM 844 CE1 PHE A 58 -2.425 -4.249 -7.597 1.00 0.00 C ATOM 845 CE2 PHE A 58 -4.550 -3.110 -7.338 1.00 0.00 C ATOM 846 CZ PHE A 58 -3.449 -3.457 -8.136 1.00 0.00 C ATOM 0 H PHE A 58 -1.229 -5.621 -2.718 1.00 0.00 H new ATOM 0 HA PHE A 58 -2.666 -3.101 -3.222 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -3.517 -5.901 -4.010 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -4.693 -4.654 -3.645 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -1.796 -5.410 -5.897 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -5.412 -3.151 -5.361 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -1.554 -4.489 -8.189 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -5.362 -2.541 -7.765 1.00 0.00 H new ATOM 0 HZ PHE A 58 -3.391 -3.116 -9.159 1.00 0.00 H new ATOM 856 N VAL A 59 -3.846 -3.539 -0.943 1.00 0.00 N ATOM 857 CA VAL A 59 -4.075 -3.519 0.515 1.00 0.00 C ATOM 858 C VAL A 59 -5.462 -2.953 0.825 1.00 0.00 C ATOM 859 O VAL A 59 -5.665 -1.757 0.656 1.00 0.00 O ATOM 860 CB VAL A 59 -3.019 -2.601 1.162 1.00 0.00 C ATOM 861 CG1 VAL A 59 -3.302 -2.234 2.623 1.00 0.00 C ATOM 862 CG2 VAL A 59 -1.664 -3.290 1.170 1.00 0.00 C ATOM 0 H VAL A 59 -4.298 -2.762 -1.424 1.00 0.00 H new ATOM 0 HA VAL A 59 -4.004 -4.534 0.905 1.00 0.00 H new ATOM 0 HB VAL A 59 -3.043 -1.694 0.558 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -2.508 -1.587 2.996 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -4.257 -1.712 2.689 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -3.342 -3.142 3.225 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -0.925 -2.634 1.629 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -1.730 -4.217 1.740 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -1.364 -3.515 0.146 1.00 0.00 H new ATOM 872 N GLU A 60 -6.410 -3.764 1.296 1.00 0.00 N ATOM 873 CA GLU A 60 -7.615 -3.282 1.990 1.00 0.00 C ATOM 874 C GLU A 60 -7.257 -2.516 3.272 1.00 0.00 C ATOM 875 O GLU A 60 -6.971 -3.112 4.315 1.00 0.00 O ATOM 876 CB GLU A 60 -8.536 -4.437 2.405 1.00 0.00 C ATOM 877 CG GLU A 60 -9.265 -5.134 1.262 1.00 0.00 C ATOM 878 CD GLU A 60 -10.145 -6.260 1.824 1.00 0.00 C ATOM 879 OE1 GLU A 60 -10.983 -5.994 2.720 1.00 0.00 O ATOM 880 OE2 GLU A 60 -10.069 -7.410 1.336 1.00 0.00 O ATOM 0 H GLU A 60 -6.368 -4.779 1.209 1.00 0.00 H new ATOM 0 HA GLU A 60 -8.122 -2.630 1.279 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -7.943 -5.178 2.941 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -9.277 -4.054 3.107 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -9.879 -4.416 0.717 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -8.545 -5.541 0.552 1.00 0.00 H new ATOM 887 N LEU A 61 -7.318 -1.188 3.233 1.00 0.00 N ATOM 888 CA LEU A 61 -7.274 -0.407 4.461 1.00 0.00 C ATOM 889 C LEU A 61 -8.523 -0.591 5.328 1.00 0.00 C ATOM 890 O LEU A 61 -9.514 -1.197 4.930 1.00 0.00 O ATOM 891 CB LEU A 61 -6.971 1.065 4.209 1.00 0.00 C ATOM 892 CG LEU A 61 -5.546 1.250 3.685 1.00 0.00 C ATOM 893 CD1 LEU A 61 -5.557 1.758 2.275 1.00 0.00 C ATOM 894 CD2 LEU A 61 -4.599 2.006 4.585 1.00 0.00 C ATOM 0 H LEU A 61 -7.397 -0.639 2.377 1.00 0.00 H new ATOM 0 HA LEU A 61 -6.437 -0.807 5.034 1.00 0.00 H new ATOM 0 HB2 LEU A 61 -7.682 1.468 3.488 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -7.099 1.629 5.133 1.00 0.00 H new ATOM 0 HG LEU A 61 -5.112 0.250 3.688 1.00 0.00 H new ATOM 0 HD11 LEU A 61 -4.532 1.881 1.925 1.00 0.00 H new ATOM 0 HD12 LEU A 61 -6.076 1.044 1.635 1.00 0.00 H new ATOM 0 HD13 LEU A 61 -6.071 2.718 2.238 1.00 0.00 H new ATOM 0 HD21 LEU A 61 -3.621 2.074 4.109 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -4.987 3.009 4.761 1.00 0.00 H new ATOM 0 HD23 LEU A 61 -4.504 1.482 5.536 1.00 0.00 H new ATOM 906 N GLY A 62 -8.461 -0.055 6.540 1.00 0.00 N ATOM 907 CA GLY A 62 -9.495 -0.184 7.552 1.00 0.00 C ATOM 908 C GLY A 62 -10.546 0.943 7.544 1.00 0.00 C ATOM 909 O GLY A 62 -11.563 0.829 8.232 1.00 0.00 O ATOM 0 H GLY A 62 -7.664 0.498 6.853 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -10.004 -1.138 7.413 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -9.022 -0.215 8.534 1.00 0.00 H new ATOM 913 N SER A 63 -10.370 1.958 6.688 1.00 0.00 N ATOM 914 CA SER A 63 -11.398 2.909 6.226 1.00 0.00 C ATOM 915 C SER A 63 -10.943 3.622 4.937 1.00 0.00 C ATOM 916 O SER A 63 -9.772 3.532 4.571 1.00 0.00 O ATOM 917 CB SER A 63 -11.711 3.928 7.327 1.00 0.00 C ATOM 918 OG SER A 63 -10.658 4.855 7.490 1.00 0.00 O ATOM 0 H SER A 63 -9.458 2.151 6.275 1.00 0.00 H new ATOM 0 HA SER A 63 -12.307 2.352 6.000 1.00 0.00 H new ATOM 0 HB2 SER A 63 -12.630 4.460 7.081 1.00 0.00 H new ATOM 0 HB3 SER A 63 -11.886 3.406 8.268 1.00 0.00 H new ATOM 0 HG SER A 63 -9.875 4.398 7.862 1.00 0.00 H new ATOM 924 N GLU A 64 -11.805 4.373 4.237 1.00 0.00 N ATOM 925 CA GLU A 64 -11.347 5.237 3.126 1.00 0.00 C ATOM 926 C GLU A 64 -10.635 6.502 3.635 1.00 0.00 C ATOM 927 O GLU A 64 -9.969 7.191 2.869 1.00 0.00 O ATOM 928 CB GLU A 64 -12.485 5.603 2.157 1.00 0.00 C ATOM 929 CG GLU A 64 -11.941 5.757 0.723 1.00 0.00 C ATOM 930 CD GLU A 64 -13.024 5.766 -0.373 1.00 0.00 C ATOM 931 OE1 GLU A 64 -13.823 4.805 -0.463 1.00 0.00 O ATOM 932 OE2 GLU A 64 -13.031 6.716 -1.195 1.00 0.00 O ATOM 0 H GLU A 64 -12.809 4.404 4.412 1.00 0.00 H new ATOM 0 HA GLU A 64 -10.621 4.647 2.566 1.00 0.00 H new ATOM 0 HB2 GLU A 64 -13.254 4.830 2.180 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -12.957 6.532 2.475 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -11.372 6.685 0.661 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -11.245 4.942 0.522 1.00 0.00 H new ATOM 939 N ASP A 65 -10.740 6.859 4.915 1.00 0.00 N ATOM 940 CA ASP A 65 -9.844 7.844 5.517 1.00 0.00 C ATOM 941 C ASP A 65 -8.430 7.257 5.662 1.00 0.00 C ATOM 942 O ASP A 65 -7.459 7.943 5.362 1.00 0.00 O ATOM 943 CB ASP A 65 -10.440 8.324 6.846 1.00 0.00 C ATOM 944 CG ASP A 65 -11.420 9.500 6.665 1.00 0.00 C ATOM 945 OD1 ASP A 65 -12.103 9.590 5.612 1.00 0.00 O ATOM 946 OD2 ASP A 65 -11.505 10.355 7.579 1.00 0.00 O ATOM 0 H ASP A 65 -11.438 6.480 5.555 1.00 0.00 H new ATOM 0 HA ASP A 65 -9.747 8.717 4.872 1.00 0.00 H new ATOM 0 HB2 ASP A 65 -10.958 7.495 7.328 1.00 0.00 H new ATOM 0 HB3 ASP A 65 -9.633 8.627 7.513 1.00 0.00 H new ATOM 951 N ASP A 66 -8.301 5.967 5.988 1.00 0.00 N ATOM 952 CA ASP A 66 -7.061 5.194 5.824 1.00 0.00 C ATOM 953 C ASP A 66 -6.578 5.162 4.371 1.00 0.00 C ATOM 954 O ASP A 66 -5.402 5.440 4.142 1.00 0.00 O ATOM 955 CB ASP A 66 -7.153 3.848 6.534 1.00 0.00 C ATOM 956 CG ASP A 66 -7.369 4.038 8.040 1.00 0.00 C ATOM 957 OD1 ASP A 66 -6.419 4.463 8.742 1.00 0.00 O ATOM 958 OD2 ASP A 66 -8.490 3.754 8.526 1.00 0.00 O ATOM 0 H ASP A 66 -9.067 5.419 6.380 1.00 0.00 H new ATOM 0 HA ASP A 66 -6.251 5.714 6.335 1.00 0.00 H new ATOM 0 HB2 ASP A 66 -7.974 3.267 6.115 1.00 0.00 H new ATOM 0 HB3 ASP A 66 -6.240 3.279 6.362 1.00 0.00 H new ATOM 963 N VAL A 67 -7.441 4.983 3.360 1.00 0.00 N ATOM 964 CA VAL A 67 -6.981 5.091 1.970 1.00 0.00 C ATOM 965 C VAL A 67 -6.340 6.444 1.690 1.00 0.00 C ATOM 966 O VAL A 67 -5.204 6.495 1.236 1.00 0.00 O ATOM 967 CB VAL A 67 -8.063 4.746 0.928 1.00 0.00 C ATOM 968 CG1 VAL A 67 -8.833 3.458 1.200 1.00 0.00 C ATOM 969 CG2 VAL A 67 -8.733 5.855 0.114 1.00 0.00 C ATOM 0 H VAL A 67 -8.432 4.769 3.473 1.00 0.00 H new ATOM 0 HA VAL A 67 -6.212 4.327 1.858 1.00 0.00 H new ATOM 0 HB VAL A 67 -7.432 4.473 0.082 1.00 0.00 H new ATOM 0 HG11 VAL A 67 -9.571 3.302 0.413 1.00 0.00 H new ATOM 0 HG12 VAL A 67 -8.140 2.617 1.220 1.00 0.00 H new ATOM 0 HG13 VAL A 67 -9.340 3.533 2.162 1.00 0.00 H new ATOM 0 HG21 VAL A 67 -9.465 5.417 -0.565 1.00 0.00 H new ATOM 0 HG22 VAL A 67 -9.234 6.549 0.788 1.00 0.00 H new ATOM 0 HG23 VAL A 67 -7.978 6.390 -0.463 1.00 0.00 H new ATOM 979 N LYS A 68 -7.027 7.530 2.048 1.00 0.00 N ATOM 980 CA LYS A 68 -6.546 8.920 1.997 1.00 0.00 C ATOM 981 C LYS A 68 -5.233 9.148 2.759 1.00 0.00 C ATOM 982 O LYS A 68 -4.335 9.800 2.229 1.00 0.00 O ATOM 983 CB LYS A 68 -7.655 9.848 2.528 1.00 0.00 C ATOM 984 CG LYS A 68 -8.411 10.640 1.436 1.00 0.00 C ATOM 985 CD LYS A 68 -9.872 10.194 1.287 1.00 0.00 C ATOM 986 CE LYS A 68 -10.681 10.541 2.549 1.00 0.00 C ATOM 987 NZ LYS A 68 -11.721 9.526 2.837 1.00 0.00 N ATOM 0 H LYS A 68 -7.982 7.465 2.400 1.00 0.00 H new ATOM 0 HA LYS A 68 -6.318 9.150 0.956 1.00 0.00 H new ATOM 0 HB2 LYS A 68 -8.374 9.250 3.087 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -7.213 10.555 3.231 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -8.382 11.702 1.678 1.00 0.00 H new ATOM 0 HG3 LYS A 68 -7.898 10.516 0.482 1.00 0.00 H new ATOM 0 HD2 LYS A 68 -10.318 10.679 0.419 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -9.912 9.120 1.108 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -10.007 10.621 3.402 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -11.151 11.516 2.422 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 -11.873 9.467 3.864 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -12.610 9.798 2.370 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 -11.411 8.600 2.479 1.00 0.00 H new ATOM 1001 N MET A 69 -5.080 8.597 3.964 1.00 0.00 N ATOM 1002 CA MET A 69 -3.831 8.665 4.741 1.00 0.00 C ATOM 1003 C MET A 69 -2.666 7.944 4.058 1.00 0.00 C ATOM 1004 O MET A 69 -1.528 8.409 4.096 1.00 0.00 O ATOM 1005 CB MET A 69 -4.048 8.123 6.156 1.00 0.00 C ATOM 1006 CG MET A 69 -4.882 9.111 6.969 1.00 0.00 C ATOM 1007 SD MET A 69 -4.395 9.285 8.704 1.00 0.00 S ATOM 1008 CE MET A 69 -4.807 7.609 9.260 1.00 0.00 C ATOM 0 H MET A 69 -5.824 8.085 4.437 1.00 0.00 H new ATOM 0 HA MET A 69 -3.554 9.718 4.801 1.00 0.00 H new ATOM 0 HB2 MET A 69 -4.553 7.158 6.112 1.00 0.00 H new ATOM 0 HB3 MET A 69 -3.087 7.958 6.643 1.00 0.00 H new ATOM 0 HG2 MET A 69 -4.824 10.089 6.492 1.00 0.00 H new ATOM 0 HG3 MET A 69 -5.926 8.799 6.931 1.00 0.00 H new ATOM 0 HE1 MET A 69 -4.610 7.521 10.328 1.00 0.00 H new ATOM 0 HE2 MET A 69 -5.862 7.411 9.068 1.00 0.00 H new ATOM 0 HE3 MET A 69 -4.198 6.886 8.718 1.00 0.00 H new ATOM 1018 N ALA A 70 -2.957 6.845 3.377 1.00 0.00 N ATOM 1019 CA ALA A 70 -2.009 6.177 2.485 1.00 0.00 C ATOM 1020 C ALA A 70 -1.762 6.978 1.178 1.00 0.00 C ATOM 1021 O ALA A 70 -0.619 7.062 0.728 1.00 0.00 O ATOM 1022 CB ALA A 70 -2.498 4.732 2.259 1.00 0.00 C ATOM 0 H ALA A 70 -3.866 6.384 3.426 1.00 0.00 H new ATOM 0 HA ALA A 70 -1.023 6.134 2.948 1.00 0.00 H new ATOM 0 HB1 ALA A 70 -1.806 4.213 1.596 1.00 0.00 H new ATOM 0 HB2 ALA A 70 -2.545 4.210 3.215 1.00 0.00 H new ATOM 0 HB3 ALA A 70 -3.489 4.750 1.806 1.00 0.00 H new ATOM 1028 N LEU A 71 -2.766 7.663 0.604 1.00 0.00 N ATOM 1029 CA LEU A 71 -2.603 8.570 -0.544 1.00 0.00 C ATOM 1030 C LEU A 71 -1.691 9.772 -0.261 1.00 0.00 C ATOM 1031 O LEU A 71 -1.047 10.262 -1.191 1.00 0.00 O ATOM 1032 CB LEU A 71 -3.939 9.129 -1.061 1.00 0.00 C ATOM 1033 CG LEU A 71 -5.026 8.158 -1.556 1.00 0.00 C ATOM 1034 CD1 LEU A 71 -6.023 8.942 -2.401 1.00 0.00 C ATOM 1035 CD2 LEU A 71 -4.526 6.958 -2.354 1.00 0.00 C ATOM 0 H LEU A 71 -3.730 7.600 0.931 1.00 0.00 H new ATOM 0 HA LEU A 71 -2.140 7.933 -1.298 1.00 0.00 H new ATOM 0 HB2 LEU A 71 -4.375 9.726 -0.260 1.00 0.00 H new ATOM 0 HB3 LEU A 71 -3.712 9.811 -1.881 1.00 0.00 H new ATOM 0 HG LEU A 71 -5.476 7.733 -0.659 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -6.802 8.270 -2.761 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -6.474 9.729 -1.796 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -5.507 9.389 -3.251 1.00 0.00 H new ATOM 0 HD21 LEU A 71 -5.373 6.341 -2.653 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -3.999 7.306 -3.243 1.00 0.00 H new ATOM 0 HD23 LEU A 71 -3.847 6.368 -1.738 1.00 0.00 H new ATOM 1047 N LYS A 72 -1.562 10.233 0.996 1.00 0.00 N ATOM 1048 CA LYS A 72 -0.529 11.224 1.374 1.00 0.00 C ATOM 1049 C LYS A 72 0.870 10.834 0.883 1.00 0.00 C ATOM 1050 O LYS A 72 1.702 11.695 0.598 1.00 0.00 O ATOM 1051 CB LYS A 72 -0.414 11.370 2.900 1.00 0.00 C ATOM 1052 CG LYS A 72 -1.719 11.688 3.630 1.00 0.00 C ATOM 1053 CD LYS A 72 -1.517 11.900 5.139 1.00 0.00 C ATOM 1054 CE LYS A 72 -0.686 10.808 5.843 1.00 0.00 C ATOM 1055 NZ LYS A 72 -0.386 11.137 7.261 1.00 0.00 N ATOM 0 H LYS A 72 -2.158 9.938 1.769 1.00 0.00 H new ATOM 0 HA LYS A 72 -0.854 12.153 0.906 1.00 0.00 H new ATOM 0 HB2 LYS A 72 -0.007 10.444 3.307 1.00 0.00 H new ATOM 0 HB3 LYS A 72 0.306 12.158 3.119 1.00 0.00 H new ATOM 0 HG2 LYS A 72 -2.164 12.584 3.197 1.00 0.00 H new ATOM 0 HG3 LYS A 72 -2.426 10.874 3.473 1.00 0.00 H new ATOM 0 HD2 LYS A 72 -1.030 12.863 5.294 1.00 0.00 H new ATOM 0 HD3 LYS A 72 -2.495 11.957 5.617 1.00 0.00 H new ATOM 0 HE2 LYS A 72 -1.227 9.863 5.801 1.00 0.00 H new ATOM 0 HE3 LYS A 72 0.250 10.665 5.302 1.00 0.00 H new ATOM 0 HZ1 LYS A 72 0.230 10.403 7.665 1.00 0.00 H new ATOM 0 HZ2 LYS A 72 0.095 12.058 7.309 1.00 0.00 H new ATOM 0 HZ3 LYS A 72 -1.273 11.180 7.802 1.00 0.00 H new ATOM 1069 N LYS A 73 1.110 9.519 0.810 1.00 0.00 N ATOM 1070 CA LYS A 73 2.398 8.883 0.525 1.00 0.00 C ATOM 1071 C LYS A 73 2.555 8.456 -0.933 1.00 0.00 C ATOM 1072 O LYS A 73 3.500 7.739 -1.246 1.00 0.00 O ATOM 1073 CB LYS A 73 2.632 7.680 1.468 1.00 0.00 C ATOM 1074 CG LYS A 73 2.043 7.823 2.876 1.00 0.00 C ATOM 1075 CD LYS A 73 2.720 6.962 3.945 1.00 0.00 C ATOM 1076 CE LYS A 73 4.113 7.515 4.258 1.00 0.00 C ATOM 1077 NZ LYS A 73 4.634 6.996 5.541 1.00 0.00 N ATOM 0 H LYS A 73 0.368 8.834 0.957 1.00 0.00 H new ATOM 0 HA LYS A 73 3.159 9.642 0.708 1.00 0.00 H new ATOM 0 HB2 LYS A 73 2.209 6.789 1.004 1.00 0.00 H new ATOM 0 HB3 LYS A 73 3.706 7.513 1.557 1.00 0.00 H new ATOM 0 HG2 LYS A 73 2.107 8.869 3.177 1.00 0.00 H new ATOM 0 HG3 LYS A 73 0.984 7.566 2.840 1.00 0.00 H new ATOM 0 HD2 LYS A 73 2.113 6.948 4.850 1.00 0.00 H new ATOM 0 HD3 LYS A 73 2.798 5.932 3.598 1.00 0.00 H new ATOM 0 HE2 LYS A 73 4.799 7.250 3.453 1.00 0.00 H new ATOM 0 HE3 LYS A 73 4.072 8.604 4.296 1.00 0.00 H new ATOM 0 HZ1 LYS A 73 5.572 7.406 5.726 1.00 0.00 H new ATOM 0 HZ2 LYS A 73 3.984 7.256 6.310 1.00 0.00 H new ATOM 0 HZ3 LYS A 73 4.713 5.960 5.490 1.00 0.00 H new ATOM 1091 N ASP A 74 1.644 8.853 -1.826 1.00 0.00 N ATOM 1092 CA ASP A 74 1.464 8.214 -3.134 1.00 0.00 C ATOM 1093 C ASP A 74 2.619 8.272 -4.154 1.00 0.00 C ATOM 1094 O ASP A 74 2.407 7.852 -5.285 1.00 0.00 O ATOM 1095 CB ASP A 74 0.130 8.611 -3.793 1.00 0.00 C ATOM 1096 CG ASP A 74 0.156 9.919 -4.604 1.00 0.00 C ATOM 1097 OD1 ASP A 74 0.910 10.863 -4.272 1.00 0.00 O ATOM 1098 OD2 ASP A 74 -0.538 9.996 -5.646 1.00 0.00 O ATOM 0 H ASP A 74 1.006 9.632 -1.661 1.00 0.00 H new ATOM 0 HA ASP A 74 1.456 7.162 -2.849 1.00 0.00 H new ATOM 0 HB2 ASP A 74 -0.185 7.802 -4.452 1.00 0.00 H new ATOM 0 HB3 ASP A 74 -0.627 8.702 -3.014 1.00 0.00 H new ATOM 1103 N ARG A 75 3.820 8.740 -3.793 1.00 0.00 N ATOM 1104 CA ARG A 75 5.068 8.621 -4.560 1.00 0.00 C ATOM 1105 C ARG A 75 6.346 8.703 -3.710 1.00 0.00 C ATOM 1106 O ARG A 75 7.433 8.884 -4.262 1.00 0.00 O ATOM 1107 CB ARG A 75 5.041 9.657 -5.700 1.00 0.00 C ATOM 1108 CG ARG A 75 5.118 8.941 -7.053 1.00 0.00 C ATOM 1109 CD ARG A 75 4.563 9.772 -8.222 1.00 0.00 C ATOM 1110 NE ARG A 75 3.132 9.473 -8.449 1.00 0.00 N ATOM 1111 CZ ARG A 75 2.086 9.916 -7.777 1.00 0.00 C ATOM 1112 NH1 ARG A 75 2.116 10.942 -6.977 1.00 0.00 N ATOM 1113 NH2 ARG A 75 0.958 9.294 -7.895 1.00 0.00 N ATOM 0 H ARG A 75 3.955 9.238 -2.913 1.00 0.00 H new ATOM 0 HA ARG A 75 5.112 7.615 -4.978 1.00 0.00 H new ATOM 0 HB2 ARG A 75 4.128 10.250 -5.643 1.00 0.00 H new ATOM 0 HB3 ARG A 75 5.877 10.348 -5.596 1.00 0.00 H new ATOM 0 HG2 ARG A 75 6.157 8.686 -7.261 1.00 0.00 H new ATOM 0 HG3 ARG A 75 4.566 8.003 -6.990 1.00 0.00 H new ATOM 0 HD2 ARG A 75 4.688 10.834 -8.010 1.00 0.00 H new ATOM 0 HD3 ARG A 75 5.131 9.559 -9.127 1.00 0.00 H new ATOM 0 HE ARG A 75 2.927 8.843 -9.225 1.00 0.00 H new ATOM 0 HH11 ARG A 75 2.986 11.456 -6.840 1.00 0.00 H new ATOM 0 HH12 ARG A 75 1.269 11.232 -6.487 1.00 0.00 H new ATOM 0 HH21 ARG A 75 0.888 8.476 -8.500 1.00 0.00 H new ATOM 0 HH22 ARG A 75 0.139 9.622 -7.383 1.00 0.00 H new ATOM 1127 N GLU A 76 6.242 8.564 -2.384 1.00 0.00 N ATOM 1128 CA GLU A 76 7.414 8.332 -1.526 1.00 0.00 C ATOM 1129 C GLU A 76 7.864 6.848 -1.563 1.00 0.00 C ATOM 1130 O GLU A 76 7.557 6.130 -2.516 1.00 0.00 O ATOM 1131 CB GLU A 76 7.251 8.983 -0.137 1.00 0.00 C ATOM 1132 CG GLU A 76 6.081 8.536 0.724 1.00 0.00 C ATOM 1133 CD GLU A 76 6.256 9.008 2.179 1.00 0.00 C ATOM 1134 OE1 GLU A 76 7.010 8.362 2.944 1.00 0.00 O ATOM 1135 OE2 GLU A 76 5.628 10.020 2.570 1.00 0.00 O ATOM 0 H GLU A 76 5.357 8.608 -1.879 1.00 0.00 H new ATOM 0 HA GLU A 76 8.273 8.861 -1.938 1.00 0.00 H new ATOM 0 HB2 GLU A 76 8.168 8.805 0.426 1.00 0.00 H new ATOM 0 HB3 GLU A 76 7.169 10.060 -0.280 1.00 0.00 H new ATOM 0 HG2 GLU A 76 5.152 8.935 0.317 1.00 0.00 H new ATOM 0 HG3 GLU A 76 5.999 7.449 0.698 1.00 0.00 H new ATOM 1142 N SER A 77 8.672 6.394 -0.603 1.00 0.00 N ATOM 1143 CA SER A 77 9.480 5.164 -0.694 1.00 0.00 C ATOM 1144 C SER A 77 9.636 4.428 0.646 1.00 0.00 C ATOM 1145 O SER A 77 9.459 5.016 1.716 1.00 0.00 O ATOM 1146 CB SER A 77 10.866 5.516 -1.262 1.00 0.00 C ATOM 1147 OG SER A 77 11.601 6.358 -0.388 1.00 0.00 O ATOM 0 H SER A 77 8.790 6.881 0.286 1.00 0.00 H new ATOM 0 HA SER A 77 8.948 4.480 -1.355 1.00 0.00 H new ATOM 0 HB2 SER A 77 11.428 4.599 -1.440 1.00 0.00 H new ATOM 0 HB3 SER A 77 10.748 6.010 -2.227 1.00 0.00 H new ATOM 0 HG SER A 77 12.475 6.557 -0.784 1.00 0.00 H new ATOM 1194 N ARG A 81 13.281 1.903 -2.558 1.00 0.00 N ATOM 1195 CA ARG A 81 12.317 1.627 -3.640 1.00 0.00 C ATOM 1196 C ARG A 81 10.983 2.298 -3.333 1.00 0.00 C ATOM 1197 O ARG A 81 10.607 2.474 -2.173 1.00 0.00 O ATOM 1198 CB ARG A 81 12.082 0.109 -3.771 1.00 0.00 C ATOM 1199 CG ARG A 81 12.909 -0.708 -4.787 1.00 0.00 C ATOM 1200 CD ARG A 81 13.176 -0.071 -6.156 1.00 0.00 C ATOM 1201 NE ARG A 81 14.281 0.895 -6.063 1.00 0.00 N ATOM 1202 CZ ARG A 81 14.949 1.503 -7.019 1.00 0.00 C ATOM 1203 NH1 ARG A 81 14.733 1.282 -8.285 1.00 0.00 N ATOM 1204 NH2 ARG A 81 15.859 2.367 -6.678 1.00 0.00 N ATOM 0 HA ARG A 81 12.727 2.019 -4.571 1.00 0.00 H new ATOM 0 HB2 ARG A 81 12.246 -0.332 -2.788 1.00 0.00 H new ATOM 0 HB3 ARG A 81 11.030 -0.038 -4.015 1.00 0.00 H new ATOM 0 HG2 ARG A 81 13.871 -0.939 -4.330 1.00 0.00 H new ATOM 0 HG3 ARG A 81 12.398 -1.657 -4.951 1.00 0.00 H new ATOM 0 HD2 ARG A 81 13.421 -0.845 -6.883 1.00 0.00 H new ATOM 0 HD3 ARG A 81 12.276 0.429 -6.514 1.00 0.00 H new ATOM 0 HE ARG A 81 14.573 1.129 -5.114 1.00 0.00 H new ATOM 0 HH11 ARG A 81 14.019 0.612 -8.571 1.00 0.00 H new ATOM 0 HH12 ARG A 81 15.278 1.779 -8.990 1.00 0.00 H new ATOM 0 HH21 ARG A 81 16.038 2.557 -5.692 1.00 0.00 H new ATOM 0 HH22 ARG A 81 16.394 2.855 -7.397 1.00 0.00 H new ATOM 1218 N TYR A 82 10.289 2.672 -4.394 1.00 0.00 N ATOM 1219 CA TYR A 82 9.130 3.566 -4.345 1.00 0.00 C ATOM 1220 C TYR A 82 7.828 2.835 -4.023 1.00 0.00 C ATOM 1221 O TYR A 82 7.666 1.655 -4.321 1.00 0.00 O ATOM 1222 CB TYR A 82 9.006 4.326 -5.673 1.00 0.00 C ATOM 1223 CG TYR A 82 10.114 5.341 -5.878 1.00 0.00 C ATOM 1224 CD1 TYR A 82 10.020 6.602 -5.260 1.00 0.00 C ATOM 1225 CD2 TYR A 82 11.242 5.021 -6.660 1.00 0.00 C ATOM 1226 CE1 TYR A 82 11.047 7.550 -5.425 1.00 0.00 C ATOM 1227 CE2 TYR A 82 12.273 5.967 -6.825 1.00 0.00 C ATOM 1228 CZ TYR A 82 12.177 7.235 -6.210 1.00 0.00 C ATOM 1229 OH TYR A 82 13.176 8.146 -6.381 1.00 0.00 O ATOM 0 H TYR A 82 10.516 2.359 -5.338 1.00 0.00 H new ATOM 0 HA TYR A 82 9.298 4.270 -3.530 1.00 0.00 H new ATOM 0 HB2 TYR A 82 9.017 3.612 -6.497 1.00 0.00 H new ATOM 0 HB3 TYR A 82 8.043 4.835 -5.706 1.00 0.00 H new ATOM 0 HD1 TYR A 82 9.157 6.843 -4.657 1.00 0.00 H new ATOM 0 HD2 TYR A 82 11.316 4.052 -7.132 1.00 0.00 H new ATOM 0 HE1 TYR A 82 10.971 8.518 -4.951 1.00 0.00 H new ATOM 0 HE2 TYR A 82 13.138 5.722 -7.423 1.00 0.00 H new ATOM 0 HH TYR A 82 13.876 7.761 -6.949 1.00 0.00 H new ATOM 1239 N ILE A 83 6.867 3.554 -3.453 1.00 0.00 N ATOM 1240 CA ILE A 83 5.545 3.016 -3.141 1.00 0.00 C ATOM 1241 C ILE A 83 4.480 3.995 -3.646 1.00 0.00 C ATOM 1242 O ILE A 83 3.917 4.788 -2.892 1.00 0.00 O ATOM 1243 CB ILE A 83 5.412 2.686 -1.639 1.00 0.00 C ATOM 1244 CG1 ILE A 83 6.627 2.003 -0.969 1.00 0.00 C ATOM 1245 CG2 ILE A 83 4.150 1.834 -1.455 1.00 0.00 C ATOM 1246 CD1 ILE A 83 6.926 0.574 -1.432 1.00 0.00 C ATOM 0 H ILE A 83 6.983 4.533 -3.192 1.00 0.00 H new ATOM 0 HA ILE A 83 5.397 2.067 -3.656 1.00 0.00 H new ATOM 0 HB ILE A 83 5.352 3.645 -1.125 1.00 0.00 H new ATOM 0 HG12 ILE A 83 7.510 2.616 -1.150 1.00 0.00 H new ATOM 0 HG13 ILE A 83 6.464 1.989 0.109 1.00 0.00 H new ATOM 0 HG21 ILE A 83 4.030 1.585 -0.401 1.00 0.00 H new ATOM 0 HG22 ILE A 83 3.280 2.394 -1.797 1.00 0.00 H new ATOM 0 HG23 ILE A 83 4.242 0.917 -2.036 1.00 0.00 H new ATOM 0 HD11 ILE A 83 7.797 0.193 -0.898 1.00 0.00 H new ATOM 0 HD12 ILE A 83 6.066 -0.063 -1.225 1.00 0.00 H new ATOM 0 HD13 ILE A 83 7.129 0.573 -2.503 1.00 0.00 H new ATOM 1258 N GLU A 84 4.224 3.981 -4.957 1.00 0.00 N ATOM 1259 CA GLU A 84 3.113 4.744 -5.526 1.00 0.00 C ATOM 1260 C GLU A 84 1.771 4.160 -5.057 1.00 0.00 C ATOM 1261 O GLU A 84 1.426 3.037 -5.422 1.00 0.00 O ATOM 1262 CB GLU A 84 3.211 4.821 -7.057 1.00 0.00 C ATOM 1263 CG GLU A 84 1.995 5.521 -7.665 1.00 0.00 C ATOM 1264 CD GLU A 84 2.219 5.984 -9.114 1.00 0.00 C ATOM 1265 OE1 GLU A 84 2.796 5.221 -9.925 1.00 0.00 O ATOM 1266 OE2 GLU A 84 1.812 7.123 -9.446 1.00 0.00 O ATOM 0 H GLU A 84 4.768 3.453 -5.639 1.00 0.00 H new ATOM 0 HA GLU A 84 3.173 5.769 -5.162 1.00 0.00 H new ATOM 0 HB2 GLU A 84 4.118 5.357 -7.337 1.00 0.00 H new ATOM 0 HB3 GLU A 84 3.295 3.815 -7.468 1.00 0.00 H new ATOM 0 HG2 GLU A 84 1.142 4.843 -7.636 1.00 0.00 H new ATOM 0 HG3 GLU A 84 1.737 6.384 -7.051 1.00 0.00 H new ATOM 1273 N VAL A 85 1.028 4.913 -4.240 1.00 0.00 N ATOM 1274 CA VAL A 85 -0.228 4.445 -3.604 1.00 0.00 C ATOM 1275 C VAL A 85 -1.421 4.877 -4.461 1.00 0.00 C ATOM 1276 O VAL A 85 -1.831 6.037 -4.434 1.00 0.00 O ATOM 1277 CB VAL A 85 -0.443 4.951 -2.159 1.00 0.00 C ATOM 1278 CG1 VAL A 85 -1.637 4.196 -1.548 1.00 0.00 C ATOM 1279 CG2 VAL A 85 0.787 4.719 -1.277 1.00 0.00 C ATOM 0 H VAL A 85 1.274 5.872 -3.994 1.00 0.00 H new ATOM 0 HA VAL A 85 -0.144 3.360 -3.541 1.00 0.00 H new ATOM 0 HB VAL A 85 -0.627 6.024 -2.201 1.00 0.00 H new ATOM 0 HG11 VAL A 85 -1.802 4.542 -0.528 1.00 0.00 H new ATOM 0 HG12 VAL A 85 -2.530 4.384 -2.144 1.00 0.00 H new ATOM 0 HG13 VAL A 85 -1.425 3.127 -1.539 1.00 0.00 H new ATOM 0 HG21 VAL A 85 0.589 5.090 -0.272 1.00 0.00 H new ATOM 0 HG22 VAL A 85 1.007 3.652 -1.233 1.00 0.00 H new ATOM 0 HG23 VAL A 85 1.642 5.249 -1.698 1.00 0.00 H new ATOM 1289 N PHE A 86 -2.002 3.963 -5.229 1.00 0.00 N ATOM 1290 CA PHE A 86 -3.257 4.200 -5.937 1.00 0.00 C ATOM 1291 C PHE A 86 -4.420 3.836 -5.029 1.00 0.00 C ATOM 1292 O PHE A 86 -4.345 2.888 -4.258 1.00 0.00 O ATOM 1293 CB PHE A 86 -3.267 3.273 -7.147 1.00 0.00 C ATOM 1294 CG PHE A 86 -2.410 3.669 -8.333 1.00 0.00 C ATOM 1295 CD1 PHE A 86 -1.035 3.364 -8.334 1.00 0.00 C ATOM 1296 CD2 PHE A 86 -2.992 4.277 -9.460 1.00 0.00 C ATOM 1297 CE1 PHE A 86 -0.240 3.667 -9.453 1.00 0.00 C ATOM 1298 CE2 PHE A 86 -2.197 4.584 -10.581 1.00 0.00 C ATOM 1299 CZ PHE A 86 -0.822 4.281 -10.576 1.00 0.00 C ATOM 0 H PHE A 86 -1.615 3.031 -5.380 1.00 0.00 H new ATOM 0 HA PHE A 86 -3.348 5.244 -6.235 1.00 0.00 H new ATOM 0 HB2 PHE A 86 -2.950 2.284 -6.817 1.00 0.00 H new ATOM 0 HB3 PHE A 86 -4.297 3.179 -7.491 1.00 0.00 H new ATOM 0 HD1 PHE A 86 -0.589 2.894 -7.470 1.00 0.00 H new ATOM 0 HD2 PHE A 86 -4.047 4.508 -9.466 1.00 0.00 H new ATOM 0 HE1 PHE A 86 0.813 3.429 -9.450 1.00 0.00 H new ATOM 0 HE2 PHE A 86 -2.643 5.053 -11.446 1.00 0.00 H new ATOM 0 HZ PHE A 86 -0.214 4.520 -11.436 1.00 0.00 H new ATOM 1309 N LYS A 87 -5.535 4.532 -5.192 1.00 0.00 N ATOM 1310 CA LYS A 87 -6.841 4.092 -4.721 1.00 0.00 C ATOM 1311 C LYS A 87 -7.310 2.945 -5.621 1.00 0.00 C ATOM 1312 O LYS A 87 -7.149 3.001 -6.843 1.00 0.00 O ATOM 1313 CB LYS A 87 -7.803 5.282 -4.767 1.00 0.00 C ATOM 1314 CG LYS A 87 -9.160 4.863 -4.188 1.00 0.00 C ATOM 1315 CD LYS A 87 -10.244 5.938 -4.273 1.00 0.00 C ATOM 1316 CE LYS A 87 -10.039 7.092 -3.284 1.00 0.00 C ATOM 1317 NZ LYS A 87 -11.294 7.865 -3.087 1.00 0.00 N ATOM 0 H LYS A 87 -5.559 5.436 -5.664 1.00 0.00 H new ATOM 0 HA LYS A 87 -6.800 3.731 -3.693 1.00 0.00 H new ATOM 0 HB2 LYS A 87 -7.394 6.116 -4.197 1.00 0.00 H new ATOM 0 HB3 LYS A 87 -7.924 5.626 -5.794 1.00 0.00 H new ATOM 0 HG2 LYS A 87 -9.506 3.973 -4.714 1.00 0.00 H new ATOM 0 HG3 LYS A 87 -9.024 4.583 -3.143 1.00 0.00 H new ATOM 0 HD2 LYS A 87 -10.269 6.338 -5.286 1.00 0.00 H new ATOM 0 HD3 LYS A 87 -11.215 5.479 -4.088 1.00 0.00 H new ATOM 0 HE2 LYS A 87 -9.699 6.697 -2.327 1.00 0.00 H new ATOM 0 HE3 LYS A 87 -9.256 7.754 -3.652 1.00 0.00 H new ATOM 0 HZ1 LYS A 87 -11.062 8.858 -2.885 1.00 0.00 H new ATOM 0 HZ2 LYS A 87 -11.873 7.813 -3.950 1.00 0.00 H new ATOM 0 HZ3 LYS A 87 -11.827 7.465 -2.289 1.00 0.00 H new ATOM 1331 N SER A 88 -7.901 1.931 -5.008 1.00 0.00 N ATOM 1332 CA SER A 88 -8.263 0.662 -5.628 1.00 0.00 C ATOM 1333 C SER A 88 -9.511 0.104 -4.939 1.00 0.00 C ATOM 1334 O SER A 88 -9.886 0.580 -3.867 1.00 0.00 O ATOM 1335 CB SER A 88 -7.052 -0.268 -5.486 1.00 0.00 C ATOM 1336 OG SER A 88 -6.214 -0.139 -6.609 1.00 0.00 O ATOM 0 H SER A 88 -8.153 1.970 -4.021 1.00 0.00 H new ATOM 0 HA SER A 88 -8.506 0.772 -6.685 1.00 0.00 H new ATOM 0 HB2 SER A 88 -6.499 -0.023 -4.579 1.00 0.00 H new ATOM 0 HB3 SER A 88 -7.386 -1.301 -5.387 1.00 0.00 H new ATOM 0 HG SER A 88 -6.460 -0.810 -7.279 1.00 0.00 H new ATOM 1342 N HIS A 89 -10.157 -0.917 -5.508 1.00 0.00 N ATOM 1343 CA HIS A 89 -11.348 -1.535 -4.902 1.00 0.00 C ATOM 1344 C HIS A 89 -11.420 -3.051 -5.145 1.00 0.00 C ATOM 1345 O HIS A 89 -10.695 -3.584 -5.988 1.00 0.00 O ATOM 1346 CB HIS A 89 -12.621 -0.830 -5.421 1.00 0.00 C ATOM 1347 CG HIS A 89 -12.770 0.595 -4.935 1.00 0.00 C ATOM 1348 ND1 HIS A 89 -12.861 0.998 -3.620 1.00 0.00 N ATOM 1349 CD2 HIS A 89 -12.782 1.731 -5.702 1.00 0.00 C ATOM 1350 CE1 HIS A 89 -12.907 2.340 -3.589 1.00 0.00 C ATOM 1351 NE2 HIS A 89 -12.873 2.836 -4.841 1.00 0.00 N ATOM 0 H HIS A 89 -9.876 -1.338 -6.393 1.00 0.00 H new ATOM 0 HA HIS A 89 -11.274 -1.404 -3.822 1.00 0.00 H new ATOM 0 HB2 HIS A 89 -12.608 -0.833 -6.511 1.00 0.00 H new ATOM 0 HB3 HIS A 89 -13.495 -1.403 -5.111 1.00 0.00 H new ATOM 0 HD2 HIS A 89 -12.730 1.769 -6.780 1.00 0.00 H new ATOM 0 HE1 HIS A 89 -12.963 2.936 -2.690 1.00 0.00 H new ATOM 0 HE2 HIS A 89 -12.907 3.819 -5.110 1.00 0.00 H new ATOM 1359 N ARG A 90 -12.324 -3.741 -4.429 1.00 0.00 N ATOM 1360 CA ARG A 90 -12.641 -5.192 -4.482 1.00 0.00 C ATOM 1361 C ARG A 90 -13.292 -5.648 -5.810 1.00 0.00 C ATOM 1362 O ARG A 90 -14.331 -6.305 -5.838 1.00 0.00 O ATOM 1363 CB ARG A 90 -13.505 -5.534 -3.247 1.00 0.00 C ATOM 1364 CG ARG A 90 -13.560 -7.042 -2.928 1.00 0.00 C ATOM 1365 CD ARG A 90 -14.626 -7.377 -1.872 1.00 0.00 C ATOM 1366 NE ARG A 90 -14.414 -6.667 -0.596 1.00 0.00 N ATOM 1367 CZ ARG A 90 -13.446 -6.849 0.281 1.00 0.00 C ATOM 1368 NH1 ARG A 90 -12.542 -7.775 0.153 1.00 0.00 N ATOM 1369 NH2 ARG A 90 -13.368 -6.059 1.306 1.00 0.00 N ATOM 0 H ARG A 90 -12.904 -3.265 -3.738 1.00 0.00 H new ATOM 0 HA ARG A 90 -11.707 -5.753 -4.454 1.00 0.00 H new ATOM 0 HB2 ARG A 90 -13.111 -5.002 -2.381 1.00 0.00 H new ATOM 0 HB3 ARG A 90 -14.519 -5.169 -3.411 1.00 0.00 H new ATOM 0 HG2 ARG A 90 -13.771 -7.597 -3.842 1.00 0.00 H new ATOM 0 HG3 ARG A 90 -12.584 -7.372 -2.573 1.00 0.00 H new ATOM 0 HD2 ARG A 90 -15.611 -7.123 -2.264 1.00 0.00 H new ATOM 0 HD3 ARG A 90 -14.623 -8.451 -1.689 1.00 0.00 H new ATOM 0 HE ARG A 90 -15.099 -5.948 -0.364 1.00 0.00 H new ATOM 0 HH11 ARG A 90 -12.562 -8.400 -0.653 1.00 0.00 H new ATOM 0 HH12 ARG A 90 -11.812 -7.877 0.859 1.00 0.00 H new ATOM 0 HH21 ARG A 90 -14.050 -5.310 1.425 1.00 0.00 H new ATOM 0 HH22 ARG A 90 -12.625 -6.187 1.993 1.00 0.00 H new ATOM 1383 N THR A 91 -12.713 -5.239 -6.933 1.00 0.00 N ATOM 1384 CA THR A 91 -13.111 -5.570 -8.316 1.00 0.00 C ATOM 1385 C THR A 91 -11.905 -5.368 -9.229 1.00 0.00 C ATOM 1386 O THR A 91 -11.471 -6.292 -9.912 1.00 0.00 O ATOM 1387 CB THR A 91 -14.260 -4.657 -8.787 1.00 0.00 C ATOM 1388 OG1 THR A 91 -15.449 -4.925 -8.072 1.00 0.00 O ATOM 1389 CG2 THR A 91 -14.611 -4.818 -10.266 1.00 0.00 C ATOM 0 H THR A 91 -11.898 -4.626 -6.911 1.00 0.00 H new ATOM 0 HA THR A 91 -13.454 -6.604 -8.352 1.00 0.00 H new ATOM 0 HB THR A 91 -13.890 -3.647 -8.610 1.00 0.00 H new ATOM 0 HG1 THR A 91 -15.254 -5.533 -7.329 1.00 0.00 H new ATOM 0 HG21 THR A 91 -15.428 -4.143 -10.522 1.00 0.00 H new ATOM 0 HG22 THR A 91 -13.739 -4.580 -10.875 1.00 0.00 H new ATOM 0 HG23 THR A 91 -14.917 -5.847 -10.457 1.00 0.00 H new ATOM 1397 N GLU A 92 -11.300 -4.179 -9.178 1.00 0.00 N ATOM 1398 CA GLU A 92 -10.053 -3.867 -9.881 1.00 0.00 C ATOM 1399 C GLU A 92 -8.858 -4.605 -9.247 1.00 0.00 C ATOM 1400 O GLU A 92 -8.074 -5.232 -9.959 1.00 0.00 O ATOM 1401 CB GLU A 92 -9.905 -2.337 -9.907 1.00 0.00 C ATOM 1402 CG GLU A 92 -8.635 -1.802 -10.588 1.00 0.00 C ATOM 1403 CD GLU A 92 -7.396 -1.742 -9.672 1.00 0.00 C ATOM 1404 OE1 GLU A 92 -7.548 -1.523 -8.446 1.00 0.00 O ATOM 1405 OE2 GLU A 92 -6.263 -1.852 -10.200 1.00 0.00 O ATOM 0 H GLU A 92 -11.668 -3.395 -8.640 1.00 0.00 H new ATOM 0 HA GLU A 92 -10.077 -4.224 -10.911 1.00 0.00 H new ATOM 0 HB2 GLU A 92 -10.773 -1.915 -10.414 1.00 0.00 H new ATOM 0 HB3 GLU A 92 -9.927 -1.971 -8.881 1.00 0.00 H new ATOM 0 HG2 GLU A 92 -8.406 -2.432 -11.447 1.00 0.00 H new ATOM 0 HG3 GLU A 92 -8.837 -0.802 -10.971 1.00 0.00 H new ATOM 1412 N MET A 93 -8.785 -4.653 -7.912 1.00 0.00 N ATOM 1413 CA MET A 93 -7.872 -5.536 -7.178 1.00 0.00 C ATOM 1414 C MET A 93 -8.158 -7.021 -7.444 1.00 0.00 C ATOM 1415 O MET A 93 -7.260 -7.841 -7.623 1.00 0.00 O ATOM 1416 CB MET A 93 -8.016 -5.270 -5.677 1.00 0.00 C ATOM 1417 CG MET A 93 -6.955 -6.045 -4.893 1.00 0.00 C ATOM 1418 SD MET A 93 -7.532 -7.589 -4.138 1.00 0.00 S ATOM 1419 CE MET A 93 -8.606 -6.884 -2.859 1.00 0.00 C ATOM 0 H MET A 93 -9.364 -4.074 -7.305 1.00 0.00 H new ATOM 0 HA MET A 93 -6.860 -5.321 -7.522 1.00 0.00 H new ATOM 0 HB2 MET A 93 -7.916 -4.203 -5.479 1.00 0.00 H new ATOM 0 HB3 MET A 93 -9.011 -5.564 -5.343 1.00 0.00 H new ATOM 0 HG2 MET A 93 -6.126 -6.274 -5.562 1.00 0.00 H new ATOM 0 HG3 MET A 93 -6.562 -5.399 -4.108 1.00 0.00 H new ATOM 0 HE1 MET A 93 -8.875 -7.659 -2.142 1.00 0.00 H new ATOM 0 HE2 MET A 93 -8.080 -6.080 -2.344 1.00 0.00 H new ATOM 0 HE3 MET A 93 -9.510 -6.488 -3.321 1.00 0.00 H new ATOM 1429 N ASP A 94 -9.438 -7.376 -7.476 1.00 0.00 N ATOM 1430 CA ASP A 94 -9.879 -8.766 -7.629 1.00 0.00 C ATOM 1431 C ASP A 94 -9.465 -9.352 -8.989 1.00 0.00 C ATOM 1432 O ASP A 94 -9.119 -10.528 -9.085 1.00 0.00 O ATOM 1433 CB ASP A 94 -11.399 -8.819 -7.447 1.00 0.00 C ATOM 1434 CG ASP A 94 -11.899 -10.255 -7.260 1.00 0.00 C ATOM 1435 OD1 ASP A 94 -11.764 -10.804 -6.142 1.00 0.00 O ATOM 1436 OD2 ASP A 94 -12.405 -10.863 -8.232 1.00 0.00 O ATOM 0 H ASP A 94 -10.205 -6.708 -7.397 1.00 0.00 H new ATOM 0 HA ASP A 94 -9.394 -9.378 -6.869 1.00 0.00 H new ATOM 0 HB2 ASP A 94 -11.683 -8.220 -6.582 1.00 0.00 H new ATOM 0 HB3 ASP A 94 -11.885 -8.375 -8.316 1.00 0.00 H new ATOM 1441 N TRP A 95 -9.429 -8.504 -10.020 1.00 0.00 N ATOM 1442 CA TRP A 95 -8.847 -8.778 -11.333 1.00 0.00 C ATOM 1443 C TRP A 95 -7.342 -9.041 -11.223 1.00 0.00 C ATOM 1444 O TRP A 95 -6.871 -10.096 -11.654 1.00 0.00 O ATOM 1445 CB TRP A 95 -9.186 -7.600 -12.279 1.00 0.00 C ATOM 1446 CG TRP A 95 -8.134 -7.071 -13.218 1.00 0.00 C ATOM 1447 CD1 TRP A 95 -7.795 -5.766 -13.321 1.00 0.00 C ATOM 1448 CD2 TRP A 95 -7.295 -7.769 -14.197 1.00 0.00 C ATOM 1449 NE1 TRP A 95 -6.813 -5.604 -14.276 1.00 0.00 N ATOM 1450 CE2 TRP A 95 -6.463 -6.806 -14.848 1.00 0.00 C ATOM 1451 CE3 TRP A 95 -7.139 -9.113 -14.601 1.00 0.00 C ATOM 1452 CZ2 TRP A 95 -5.538 -7.155 -15.843 1.00 0.00 C ATOM 1453 CZ3 TRP A 95 -6.227 -9.474 -15.612 1.00 0.00 C ATOM 1454 CH2 TRP A 95 -5.425 -8.499 -16.231 1.00 0.00 C ATOM 0 H TRP A 95 -9.823 -7.565 -9.958 1.00 0.00 H new ATOM 0 HA TRP A 95 -9.275 -9.688 -11.754 1.00 0.00 H new ATOM 0 HB2 TRP A 95 -10.040 -7.904 -12.884 1.00 0.00 H new ATOM 0 HB3 TRP A 95 -9.516 -6.768 -11.657 1.00 0.00 H new ATOM 0 HD1 TRP A 95 -8.230 -4.966 -12.740 1.00 0.00 H new ATOM 0 HE1 TRP A 95 -6.398 -4.706 -14.527 1.00 0.00 H new ATOM 0 HE3 TRP A 95 -7.731 -9.880 -14.125 1.00 0.00 H new ATOM 0 HZ2 TRP A 95 -4.920 -6.399 -16.305 1.00 0.00 H new ATOM 0 HZ3 TRP A 95 -6.143 -10.508 -15.914 1.00 0.00 H new ATOM 0 HH2 TRP A 95 -4.725 -8.783 -17.002 1.00 0.00 H new ATOM 1465 N VAL A 96 -6.568 -8.118 -10.641 1.00 0.00 N ATOM 1466 CA VAL A 96 -5.111 -8.154 -10.815 1.00 0.00 C ATOM 1467 C VAL A 96 -4.409 -9.312 -10.089 1.00 0.00 C ATOM 1468 O VAL A 96 -3.363 -9.773 -10.542 1.00 0.00 O ATOM 1469 CB VAL A 96 -4.442 -6.824 -10.443 1.00 0.00 C ATOM 1470 CG1 VAL A 96 -4.853 -5.691 -11.379 1.00 0.00 C ATOM 1471 CG2 VAL A 96 -4.712 -6.384 -9.011 1.00 0.00 C ATOM 0 H VAL A 96 -6.914 -7.355 -10.059 1.00 0.00 H new ATOM 0 HA VAL A 96 -4.983 -8.330 -11.883 1.00 0.00 H new ATOM 0 HB VAL A 96 -3.375 -7.023 -10.546 1.00 0.00 H new ATOM 0 HG11 VAL A 96 -4.355 -4.770 -11.076 1.00 0.00 H new ATOM 0 HG12 VAL A 96 -4.566 -5.940 -12.400 1.00 0.00 H new ATOM 0 HG13 VAL A 96 -5.933 -5.552 -11.330 1.00 0.00 H new ATOM 0 HG21 VAL A 96 -4.208 -5.437 -8.820 1.00 0.00 H new ATOM 0 HG22 VAL A 96 -5.785 -6.260 -8.865 1.00 0.00 H new ATOM 0 HG23 VAL A 96 -4.337 -7.140 -8.321 1.00 0.00 H new ATOM 1481 N LEU A 97 -4.987 -9.841 -9.005 1.00 0.00 N ATOM 1482 CA LEU A 97 -4.495 -11.033 -8.299 1.00 0.00 C ATOM 1483 C LEU A 97 -4.838 -12.357 -9.026 1.00 0.00 C ATOM 1484 O LEU A 97 -4.401 -13.427 -8.597 1.00 0.00 O ATOM 1485 CB LEU A 97 -5.048 -11.011 -6.859 1.00 0.00 C ATOM 1486 CG LEU A 97 -4.269 -10.116 -5.867 1.00 0.00 C ATOM 1487 CD1 LEU A 97 -4.279 -8.634 -6.177 1.00 0.00 C ATOM 1488 CD2 LEU A 97 -4.919 -10.288 -4.495 1.00 0.00 C ATOM 0 H LEU A 97 -5.828 -9.445 -8.584 1.00 0.00 H new ATOM 0 HA LEU A 97 -3.406 -10.998 -8.280 1.00 0.00 H new ATOM 0 HB2 LEU A 97 -6.084 -10.674 -6.890 1.00 0.00 H new ATOM 0 HB3 LEU A 97 -5.055 -12.031 -6.474 1.00 0.00 H new ATOM 0 HG LEU A 97 -3.229 -10.436 -5.925 1.00 0.00 H new ATOM 0 HD11 LEU A 97 -3.704 -8.100 -5.420 1.00 0.00 H new ATOM 0 HD12 LEU A 97 -3.834 -8.464 -7.157 1.00 0.00 H new ATOM 0 HD13 LEU A 97 -5.306 -8.269 -6.177 1.00 0.00 H new ATOM 0 HD21 LEU A 97 -4.396 -9.670 -3.765 1.00 0.00 H new ATOM 0 HD22 LEU A 97 -5.964 -9.983 -4.547 1.00 0.00 H new ATOM 0 HD23 LEU A 97 -4.861 -11.334 -4.194 1.00 0.00 H new