USER MOD reduce.3.24.130724 H: found=0, std=0, add=592, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 593 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 15 LYS NZ :NH3+ -177:sc= 1.18 (180deg=-0.0293) USER MOD Set 1.2: A 30 ASN : amide:sc= 0.968 K(o=2.1,f=-7.7!) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot 180:sc= -0.471 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 GLN : amide:sc= 0 K(o=0,f=-0.74) USER MOD Single : A 23 ASN : amide:sc= -0.0132 K(o=-0.013,f=-1) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 GLN :FLIP amide:sc= 0 F(o=-1,f=0) USER MOD Single : A 41 HIS :FLIP no HE2:sc= 0.0948 F(o=-0.7,f=0.095) USER MOD Single : A 51 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 53 GLN : amide:sc= -0.403 K(o=-0.4,f=-2.3) USER MOD Single : A 58 CYS SG : rot 83:sc= 1.21 USER MOD Single : A 61 SER OG : rot 67:sc= 1.1 USER MOD Single : A 63 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 73 THR OG1 : rot 83:sc= 1.28 USER MOD Single : A 79 SER OG : rot 180:sc= 0 USER MOD Single : A 81 GLN : amide:sc= -1.95 K(o=-2,f=-5.6!) USER MOD Single : A 83 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 84 CYS SG : rot -28:sc= 0.542 USER MOD Single : A 86 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 148 N ASP A 10 -8.586 8.913 8.836 1.00 0.00 N ATOM 149 CA ASP A 10 -9.723 9.405 8.054 1.00 0.00 C ATOM 150 C ASP A 10 -10.465 8.269 7.367 1.00 0.00 C ATOM 151 O ASP A 10 -11.694 8.196 7.408 1.00 0.00 O ATOM 152 CB ASP A 10 -9.239 10.411 7.006 1.00 0.00 C ATOM 153 CG ASP A 10 -8.461 11.557 7.622 1.00 0.00 C ATOM 154 OD1 ASP A 10 -7.301 11.339 8.037 1.00 0.00 O ATOM 155 OD2 ASP A 10 -9.002 12.678 7.703 1.00 0.00 O ATOM 0 HA ASP A 10 -10.414 9.892 8.743 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -8.611 9.899 6.277 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -10.097 10.808 6.464 1.00 0.00 H new ATOM 160 N VAL A 11 -9.712 7.383 6.746 1.00 0.00 N ATOM 161 CA VAL A 11 -10.288 6.231 6.079 1.00 0.00 C ATOM 162 C VAL A 11 -9.725 4.938 6.663 1.00 0.00 C ATOM 163 O VAL A 11 -8.535 4.634 6.531 1.00 0.00 O ATOM 164 CB VAL A 11 -10.063 6.286 4.549 1.00 0.00 C ATOM 165 CG1 VAL A 11 -8.591 6.486 4.216 1.00 0.00 C ATOM 166 CG2 VAL A 11 -10.610 5.030 3.877 1.00 0.00 C ATOM 0 H VAL A 11 -8.695 7.439 6.689 1.00 0.00 H new ATOM 0 HA VAL A 11 -11.364 6.251 6.252 1.00 0.00 H new ATOM 0 HB VAL A 11 -10.610 7.145 4.160 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -8.464 6.521 3.134 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -8.243 7.422 4.652 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -8.010 5.658 4.623 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -10.441 5.090 2.802 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -10.101 4.153 4.276 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -11.679 4.949 4.072 1.00 0.00 H new ATOM 176 N LYS A 12 -10.582 4.196 7.341 1.00 0.00 N ATOM 177 CA LYS A 12 -10.186 2.929 7.926 1.00 0.00 C ATOM 178 C LYS A 12 -10.369 1.811 6.907 1.00 0.00 C ATOM 179 O LYS A 12 -11.297 1.848 6.099 1.00 0.00 O ATOM 180 CB LYS A 12 -10.997 2.648 9.194 1.00 0.00 C ATOM 181 CG LYS A 12 -10.594 1.367 9.906 1.00 0.00 C ATOM 182 CD LYS A 12 -11.314 1.207 11.231 1.00 0.00 C ATOM 183 CE LYS A 12 -10.872 -0.060 11.939 1.00 0.00 C ATOM 184 NZ LYS A 12 -11.494 -0.199 13.280 1.00 0.00 N ATOM 0 H LYS A 12 -11.557 4.450 7.500 1.00 0.00 H new ATOM 0 HA LYS A 12 -9.133 2.979 8.204 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -10.883 3.486 9.881 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -12.054 2.591 8.934 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -10.814 0.512 9.267 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -9.517 1.369 10.076 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -11.114 2.071 11.865 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -12.391 1.178 11.063 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -11.132 -0.925 11.328 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -9.787 -0.057 12.042 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -11.164 -1.078 13.727 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -11.226 0.612 13.873 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -12.529 -0.229 13.181 1.00 0.00 H new ATOM 198 N TRP A 13 -9.487 0.826 6.949 1.00 0.00 N ATOM 199 CA TRP A 13 -9.499 -0.249 5.974 1.00 0.00 C ATOM 200 C TRP A 13 -10.371 -1.397 6.473 1.00 0.00 C ATOM 201 O TRP A 13 -10.985 -1.302 7.537 1.00 0.00 O ATOM 202 CB TRP A 13 -8.072 -0.741 5.722 1.00 0.00 C ATOM 203 CG TRP A 13 -7.751 -0.936 4.271 1.00 0.00 C ATOM 204 CD1 TRP A 13 -8.633 -1.179 3.260 1.00 0.00 C ATOM 205 CD2 TRP A 13 -6.450 -0.908 3.671 1.00 0.00 C ATOM 206 NE1 TRP A 13 -7.963 -1.298 2.068 1.00 0.00 N ATOM 207 CE2 TRP A 13 -6.621 -1.137 2.294 1.00 0.00 C ATOM 208 CE3 TRP A 13 -5.158 -0.709 4.167 1.00 0.00 C ATOM 209 CZ2 TRP A 13 -5.548 -1.176 1.407 1.00 0.00 C ATOM 210 CZ3 TRP A 13 -4.094 -0.746 3.286 1.00 0.00 C ATOM 211 CH2 TRP A 13 -4.294 -0.978 1.919 1.00 0.00 C ATOM 0 H TRP A 13 -8.751 0.750 7.651 1.00 0.00 H new ATOM 0 HA TRP A 13 -9.913 0.125 5.038 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -7.369 -0.025 6.148 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -7.924 -1.684 6.248 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -9.703 -1.265 3.380 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -8.394 -1.477 1.161 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -4.995 -0.530 5.219 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -5.700 -1.356 0.353 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -3.091 -0.594 3.658 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -3.442 -1.001 1.256 1.00 0.00 H new ATOM 222 N GLU A 14 -10.420 -2.477 5.704 1.00 0.00 N ATOM 223 CA GLU A 14 -11.187 -3.654 6.088 1.00 0.00 C ATOM 224 C GLU A 14 -10.570 -4.306 7.322 1.00 0.00 C ATOM 225 O GLU A 14 -11.281 -4.952 8.097 1.00 0.00 O ATOM 226 CB GLU A 14 -11.236 -4.654 4.931 1.00 0.00 C ATOM 227 CG GLU A 14 -11.801 -4.068 3.646 1.00 0.00 C ATOM 228 CD GLU A 14 -13.187 -3.484 3.826 1.00 0.00 C ATOM 229 OE1 GLU A 14 -14.155 -4.261 3.938 1.00 0.00 O ATOM 230 OE2 GLU A 14 -13.313 -2.244 3.857 1.00 0.00 O ATOM 0 H GLU A 14 -9.937 -2.562 4.810 1.00 0.00 H new ATOM 0 HA GLU A 14 -12.205 -3.345 6.327 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -10.229 -5.026 4.740 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -11.841 -5.511 5.227 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -11.129 -3.291 3.280 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -11.836 -4.845 2.882 1.00 0.00 H new ATOM 237 N LYS A 15 -9.239 -4.126 7.453 1.00 0.00 N ATOM 238 CA LYS A 15 -8.416 -4.567 8.601 1.00 0.00 C ATOM 239 C LYS A 15 -7.440 -5.705 8.239 1.00 0.00 C ATOM 240 O LYS A 15 -6.243 -5.555 8.456 1.00 0.00 O ATOM 241 CB LYS A 15 -9.234 -4.944 9.844 1.00 0.00 C ATOM 242 CG LYS A 15 -8.377 -5.197 11.071 1.00 0.00 C ATOM 243 CD LYS A 15 -9.208 -5.693 12.239 1.00 0.00 C ATOM 244 CE LYS A 15 -8.340 -5.984 13.451 1.00 0.00 C ATOM 245 NZ LYS A 15 -7.785 -4.745 14.055 1.00 0.00 N ATOM 0 H LYS A 15 -8.687 -3.653 6.737 1.00 0.00 H new ATOM 0 HA LYS A 15 -7.829 -3.685 8.859 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -9.941 -4.144 10.062 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -9.820 -5.837 9.628 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -7.608 -5.931 10.833 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -7.864 -4.278 11.353 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -9.958 -4.946 12.497 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -9.745 -6.596 11.948 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -8.928 -6.518 14.197 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -7.521 -6.642 13.160 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -7.159 -4.995 14.847 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -7.244 -4.222 13.338 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -8.563 -4.150 14.404 1.00 0.00 H new ATOM 259 N PRO A 16 -7.897 -6.857 7.695 1.00 0.00 N ATOM 260 CA PRO A 16 -6.995 -7.980 7.387 1.00 0.00 C ATOM 261 C PRO A 16 -6.105 -7.733 6.161 1.00 0.00 C ATOM 262 O PRO A 16 -6.120 -8.510 5.208 1.00 0.00 O ATOM 263 CB PRO A 16 -7.955 -9.140 7.122 1.00 0.00 C ATOM 264 CG PRO A 16 -9.203 -8.493 6.638 1.00 0.00 C ATOM 265 CD PRO A 16 -9.298 -7.181 7.362 1.00 0.00 C ATOM 0 HA PRO A 16 -6.291 -8.155 8.200 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -7.551 -9.827 6.378 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -8.135 -9.720 8.027 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -9.171 -8.342 5.559 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -10.072 -9.117 6.846 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -9.748 -6.411 6.736 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -9.913 -7.263 8.258 1.00 0.00 H new ATOM 273 N VAL A 17 -5.325 -6.660 6.202 1.00 0.00 N ATOM 274 CA VAL A 17 -4.390 -6.338 5.130 1.00 0.00 C ATOM 275 C VAL A 17 -2.955 -6.477 5.633 1.00 0.00 C ATOM 276 O VAL A 17 -2.481 -5.656 6.419 1.00 0.00 O ATOM 277 CB VAL A 17 -4.608 -4.908 4.591 1.00 0.00 C ATOM 278 CG1 VAL A 17 -3.685 -4.626 3.414 1.00 0.00 C ATOM 279 CG2 VAL A 17 -6.063 -4.698 4.195 1.00 0.00 C ATOM 0 H VAL A 17 -5.322 -5.992 6.973 1.00 0.00 H new ATOM 0 HA VAL A 17 -4.570 -7.039 4.315 1.00 0.00 H new ATOM 0 HB VAL A 17 -4.366 -4.205 5.388 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -3.857 -3.613 3.051 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -2.648 -4.726 3.733 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -3.889 -5.337 2.613 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -6.195 -3.684 3.818 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -6.335 -5.412 3.418 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -6.702 -4.847 5.065 1.00 0.00 H new ATOM 289 N THR A 18 -2.280 -7.523 5.186 1.00 0.00 N ATOM 290 CA THR A 18 -0.949 -7.848 5.675 1.00 0.00 C ATOM 291 C THR A 18 0.132 -7.546 4.637 1.00 0.00 C ATOM 292 O THR A 18 0.095 -8.053 3.516 1.00 0.00 O ATOM 293 CB THR A 18 -0.874 -9.337 6.053 1.00 0.00 C ATOM 294 OG1 THR A 18 -2.008 -9.693 6.853 1.00 0.00 O ATOM 295 CG2 THR A 18 0.403 -9.642 6.817 1.00 0.00 C ATOM 0 H THR A 18 -2.635 -8.167 4.479 1.00 0.00 H new ATOM 0 HA THR A 18 -0.768 -7.225 6.551 1.00 0.00 H new ATOM 0 HB THR A 18 -0.874 -9.922 5.133 1.00 0.00 H new ATOM 0 HG1 THR A 18 -1.956 -10.643 7.090 1.00 0.00 H new ATOM 0 HG21 THR A 18 0.430 -10.701 7.072 1.00 0.00 H new ATOM 0 HG22 THR A 18 1.265 -9.395 6.198 1.00 0.00 H new ATOM 0 HG23 THR A 18 0.431 -9.048 7.731 1.00 0.00 H new ATOM 303 N ILE A 19 1.090 -6.712 5.018 1.00 0.00 N ATOM 304 CA ILE A 19 2.263 -6.458 4.193 1.00 0.00 C ATOM 305 C ILE A 19 3.448 -7.258 4.723 1.00 0.00 C ATOM 306 O ILE A 19 3.854 -7.090 5.872 1.00 0.00 O ATOM 307 CB ILE A 19 2.623 -4.952 4.156 1.00 0.00 C ATOM 308 CG1 ILE A 19 1.571 -4.175 3.360 1.00 0.00 C ATOM 309 CG2 ILE A 19 4.008 -4.735 3.558 1.00 0.00 C ATOM 310 CD1 ILE A 19 1.487 -4.589 1.907 1.00 0.00 C ATOM 0 H ILE A 19 1.077 -6.197 5.898 1.00 0.00 H new ATOM 0 HA ILE A 19 2.030 -6.770 3.175 1.00 0.00 H new ATOM 0 HB ILE A 19 2.635 -4.580 5.181 1.00 0.00 H new ATOM 0 HG12 ILE A 19 0.596 -4.316 3.827 1.00 0.00 H new ATOM 0 HG13 ILE A 19 1.799 -3.110 3.414 1.00 0.00 H new ATOM 0 HG21 ILE A 19 4.235 -3.669 3.544 1.00 0.00 H new ATOM 0 HG22 ILE A 19 4.751 -5.257 4.162 1.00 0.00 H new ATOM 0 HG23 ILE A 19 4.030 -5.124 2.540 1.00 0.00 H new ATOM 0 HD11 ILE A 19 0.722 -3.998 1.404 1.00 0.00 H new ATOM 0 HD12 ILE A 19 2.450 -4.422 1.425 1.00 0.00 H new ATOM 0 HD13 ILE A 19 1.228 -5.646 1.844 1.00 0.00 H new ATOM 322 N SER A 20 3.983 -8.139 3.893 1.00 0.00 N ATOM 323 CA SER A 20 5.108 -8.968 4.293 1.00 0.00 C ATOM 324 C SER A 20 6.413 -8.205 4.101 1.00 0.00 C ATOM 325 O SER A 20 6.860 -7.992 2.973 1.00 0.00 O ATOM 326 CB SER A 20 5.126 -10.272 3.489 1.00 0.00 C ATOM 327 OG SER A 20 6.119 -11.162 3.973 1.00 0.00 O ATOM 0 H SER A 20 3.657 -8.298 2.940 1.00 0.00 H new ATOM 0 HA SER A 20 5.001 -9.219 5.348 1.00 0.00 H new ATOM 0 HB2 SER A 20 4.148 -10.750 3.545 1.00 0.00 H new ATOM 0 HB3 SER A 20 5.313 -10.051 2.438 1.00 0.00 H new ATOM 0 HG SER A 20 6.106 -11.986 3.443 1.00 0.00 H new ATOM 333 N LEU A 21 7.001 -7.767 5.204 1.00 0.00 N ATOM 334 CA LEU A 21 8.257 -7.035 5.159 1.00 0.00 C ATOM 335 C LEU A 21 9.435 -7.999 5.191 1.00 0.00 C ATOM 336 O LEU A 21 9.538 -8.839 6.087 1.00 0.00 O ATOM 337 CB LEU A 21 8.346 -6.055 6.330 1.00 0.00 C ATOM 338 CG LEU A 21 7.253 -4.988 6.366 1.00 0.00 C ATOM 339 CD1 LEU A 21 7.384 -4.136 7.617 1.00 0.00 C ATOM 340 CD2 LEU A 21 7.316 -4.121 5.118 1.00 0.00 C ATOM 0 H LEU A 21 6.627 -7.906 6.143 1.00 0.00 H new ATOM 0 HA LEU A 21 8.293 -6.470 4.227 1.00 0.00 H new ATOM 0 HB2 LEU A 21 8.311 -6.621 7.261 1.00 0.00 H new ATOM 0 HB3 LEU A 21 9.316 -5.559 6.295 1.00 0.00 H new ATOM 0 HG LEU A 21 6.283 -5.485 6.390 1.00 0.00 H new ATOM 0 HD11 LEU A 21 6.598 -3.381 7.627 1.00 0.00 H new ATOM 0 HD12 LEU A 21 7.291 -4.769 8.500 1.00 0.00 H new ATOM 0 HD13 LEU A 21 8.358 -3.646 7.623 1.00 0.00 H new ATOM 0 HD21 LEU A 21 6.531 -3.366 5.159 1.00 0.00 H new ATOM 0 HD22 LEU A 21 8.288 -3.631 5.064 1.00 0.00 H new ATOM 0 HD23 LEU A 21 7.174 -4.744 4.235 1.00 0.00 H new ATOM 352 N GLN A 22 10.319 -7.867 4.210 1.00 0.00 N ATOM 353 CA GLN A 22 11.486 -8.735 4.098 1.00 0.00 C ATOM 354 C GLN A 22 12.393 -8.580 5.312 1.00 0.00 C ATOM 355 O GLN A 22 12.797 -9.565 5.928 1.00 0.00 O ATOM 356 CB GLN A 22 12.267 -8.413 2.822 1.00 0.00 C ATOM 357 CG GLN A 22 11.467 -8.629 1.547 1.00 0.00 C ATOM 358 CD GLN A 22 12.247 -8.260 0.300 1.00 0.00 C ATOM 359 OE1 GLN A 22 13.095 -7.368 0.323 1.00 0.00 O ATOM 360 NE2 GLN A 22 11.968 -8.942 -0.800 1.00 0.00 N ATOM 0 H GLN A 22 10.249 -7.162 3.476 1.00 0.00 H new ATOM 0 HA GLN A 22 11.138 -9.767 4.053 1.00 0.00 H new ATOM 0 HB2 GLN A 22 12.599 -7.375 2.861 1.00 0.00 H new ATOM 0 HB3 GLN A 22 13.163 -9.033 2.788 1.00 0.00 H new ATOM 0 HG2 GLN A 22 11.164 -9.674 1.485 1.00 0.00 H new ATOM 0 HG3 GLN A 22 10.555 -8.034 1.590 1.00 0.00 H new ATOM 0 HE21 GLN A 22 11.258 -9.674 -0.780 1.00 0.00 H new ATOM 0 HE22 GLN A 22 12.463 -8.735 -1.668 1.00 0.00 H new ATOM 369 N ASN A 23 12.682 -7.336 5.666 1.00 0.00 N ATOM 370 CA ASN A 23 13.571 -7.044 6.784 1.00 0.00 C ATOM 371 C ASN A 23 12.780 -6.759 8.049 1.00 0.00 C ATOM 372 O ASN A 23 13.317 -6.223 9.018 1.00 0.00 O ATOM 373 CB ASN A 23 14.477 -5.851 6.459 1.00 0.00 C ATOM 374 CG ASN A 23 15.499 -6.170 5.385 1.00 0.00 C ATOM 375 OD1 ASN A 23 15.911 -7.318 5.225 1.00 0.00 O ATOM 376 ND2 ASN A 23 15.932 -5.156 4.651 1.00 0.00 N ATOM 0 H ASN A 23 12.313 -6.510 5.195 1.00 0.00 H new ATOM 0 HA ASN A 23 14.191 -7.924 6.952 1.00 0.00 H new ATOM 0 HB2 ASN A 23 13.863 -5.011 6.133 1.00 0.00 H new ATOM 0 HB3 ASN A 23 14.994 -5.535 7.365 1.00 0.00 H new ATOM 0 HD21 ASN A 23 16.630 -5.314 3.924 1.00 0.00 H new ATOM 0 HD22 ASN A 23 15.567 -4.217 4.812 1.00 0.00 H new ATOM 383 N GLY A 24 11.509 -7.128 8.044 1.00 0.00 N ATOM 384 CA GLY A 24 10.671 -6.899 9.196 1.00 0.00 C ATOM 385 C GLY A 24 9.761 -8.069 9.481 1.00 0.00 C ATOM 386 O GLY A 24 10.225 -9.172 9.771 1.00 0.00 O ATOM 0 H GLY A 24 11.044 -7.583 7.259 1.00 0.00 H new ATOM 0 HA2 GLY A 24 11.298 -6.708 10.067 1.00 0.00 H new ATOM 0 HA3 GLY A 24 10.070 -6.004 9.034 1.00 0.00 H new ATOM 390 N ALA A 25 8.466 -7.836 9.373 1.00 0.00 N ATOM 391 CA ALA A 25 7.472 -8.849 9.680 1.00 0.00 C ATOM 392 C ALA A 25 6.160 -8.517 8.982 1.00 0.00 C ATOM 393 O ALA A 25 5.978 -7.390 8.522 1.00 0.00 O ATOM 394 CB ALA A 25 7.266 -8.940 11.189 1.00 0.00 C ATOM 0 H ALA A 25 8.074 -6.944 9.071 1.00 0.00 H new ATOM 0 HA ALA A 25 7.824 -9.815 9.320 1.00 0.00 H new ATOM 0 HB1 ALA A 25 6.519 -9.702 11.409 1.00 0.00 H new ATOM 0 HB2 ALA A 25 8.208 -9.206 11.669 1.00 0.00 H new ATOM 0 HB3 ALA A 25 6.924 -7.977 11.568 1.00 0.00 H new ATOM 400 N PRO A 26 5.248 -9.500 8.857 1.00 0.00 N ATOM 401 CA PRO A 26 3.894 -9.268 8.341 1.00 0.00 C ATOM 402 C PRO A 26 3.173 -8.166 9.112 1.00 0.00 C ATOM 403 O PRO A 26 2.695 -8.375 10.229 1.00 0.00 O ATOM 404 CB PRO A 26 3.197 -10.615 8.545 1.00 0.00 C ATOM 405 CG PRO A 26 4.300 -11.612 8.546 1.00 0.00 C ATOM 406 CD PRO A 26 5.475 -10.923 9.177 1.00 0.00 C ATOM 0 HA PRO A 26 3.900 -8.936 7.303 1.00 0.00 H new ATOM 0 HB2 PRO A 26 2.643 -10.636 9.483 1.00 0.00 H new ATOM 0 HB3 PRO A 26 2.482 -10.816 7.747 1.00 0.00 H new ATOM 0 HG2 PRO A 26 4.021 -12.503 9.109 1.00 0.00 H new ATOM 0 HG3 PRO A 26 4.535 -11.936 7.532 1.00 0.00 H new ATOM 0 HD2 PRO A 26 5.510 -11.092 10.253 1.00 0.00 H new ATOM 0 HD3 PRO A 26 6.419 -11.282 8.767 1.00 0.00 H new ATOM 414 N ARG A 27 3.123 -6.988 8.516 1.00 0.00 N ATOM 415 CA ARG A 27 2.520 -5.834 9.152 1.00 0.00 C ATOM 416 C ARG A 27 1.084 -5.656 8.681 1.00 0.00 C ATOM 417 O ARG A 27 0.832 -5.360 7.510 1.00 0.00 O ATOM 418 CB ARG A 27 3.351 -4.581 8.863 1.00 0.00 C ATOM 419 CG ARG A 27 2.783 -3.305 9.466 1.00 0.00 C ATOM 420 CD ARG A 27 3.892 -2.390 9.960 1.00 0.00 C ATOM 421 NE ARG A 27 4.599 -2.976 11.098 1.00 0.00 N ATOM 422 CZ ARG A 27 5.918 -2.908 11.286 1.00 0.00 C ATOM 423 NH1 ARG A 27 6.688 -2.249 10.428 1.00 0.00 N ATOM 424 NH2 ARG A 27 6.469 -3.496 12.337 1.00 0.00 N ATOM 0 H ARG A 27 3.497 -6.807 7.584 1.00 0.00 H new ATOM 0 HA ARG A 27 2.502 -5.994 10.230 1.00 0.00 H new ATOM 0 HB2 ARG A 27 4.361 -4.732 9.245 1.00 0.00 H new ATOM 0 HB3 ARG A 27 3.434 -4.454 7.784 1.00 0.00 H new ATOM 0 HG2 ARG A 27 2.182 -2.783 8.721 1.00 0.00 H new ATOM 0 HG3 ARG A 27 2.118 -3.555 10.293 1.00 0.00 H new ATOM 0 HD2 ARG A 27 4.597 -2.200 9.150 1.00 0.00 H new ATOM 0 HD3 ARG A 27 3.470 -1.427 10.248 1.00 0.00 H new ATOM 0 HE ARG A 27 4.045 -3.471 11.797 1.00 0.00 H new ATOM 0 HH11 ARG A 27 6.272 -1.790 9.618 1.00 0.00 H new ATOM 0 HH12 ARG A 27 7.696 -2.202 10.579 1.00 0.00 H new ATOM 0 HH21 ARG A 27 5.885 -4.001 13.003 1.00 0.00 H new ATOM 0 HH22 ARG A 27 7.478 -3.444 12.480 1.00 0.00 H new ATOM 438 N ILE A 28 0.153 -5.864 9.596 1.00 0.00 N ATOM 439 CA ILE A 28 -1.263 -5.738 9.298 1.00 0.00 C ATOM 440 C ILE A 28 -1.743 -4.326 9.615 1.00 0.00 C ATOM 441 O ILE A 28 -1.645 -3.869 10.756 1.00 0.00 O ATOM 442 CB ILE A 28 -2.091 -6.765 10.101 1.00 0.00 C ATOM 443 CG1 ILE A 28 -1.567 -8.181 9.842 1.00 0.00 C ATOM 444 CG2 ILE A 28 -3.567 -6.665 9.737 1.00 0.00 C ATOM 445 CD1 ILE A 28 -2.277 -9.253 10.643 1.00 0.00 C ATOM 0 H ILE A 28 0.356 -6.124 10.561 1.00 0.00 H new ATOM 0 HA ILE A 28 -1.404 -5.937 8.236 1.00 0.00 H new ATOM 0 HB ILE A 28 -1.987 -6.543 11.163 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -1.668 -8.407 8.781 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -0.503 -8.212 10.074 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -4.134 -7.396 10.313 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -3.931 -5.663 9.964 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -3.694 -6.864 8.673 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -1.850 -10.227 10.405 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -2.154 -9.053 11.707 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -3.338 -9.251 10.393 1.00 0.00 H new ATOM 457 N PHE A 29 -2.243 -3.635 8.600 1.00 0.00 N ATOM 458 CA PHE A 29 -2.709 -2.264 8.763 1.00 0.00 C ATOM 459 C PHE A 29 -4.192 -2.239 9.099 1.00 0.00 C ATOM 460 O PHE A 29 -4.935 -3.144 8.733 1.00 0.00 O ATOM 461 CB PHE A 29 -2.464 -1.448 7.492 1.00 0.00 C ATOM 462 CG PHE A 29 -1.015 -1.321 7.119 1.00 0.00 C ATOM 463 CD1 PHE A 29 -0.236 -0.298 7.639 1.00 0.00 C ATOM 464 CD2 PHE A 29 -0.433 -2.222 6.243 1.00 0.00 C ATOM 465 CE1 PHE A 29 1.096 -0.179 7.290 1.00 0.00 C ATOM 466 CE2 PHE A 29 0.897 -2.106 5.894 1.00 0.00 C ATOM 467 CZ PHE A 29 1.662 -1.085 6.416 1.00 0.00 C ATOM 0 H PHE A 29 -2.337 -4.002 7.653 1.00 0.00 H new ATOM 0 HA PHE A 29 -2.146 -1.819 9.583 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -3.002 -1.912 6.665 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -2.883 -0.451 7.626 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -0.675 0.413 8.324 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -1.026 -3.024 5.829 1.00 0.00 H new ATOM 0 HE1 PHE A 29 1.693 0.622 7.701 1.00 0.00 H new ATOM 0 HE2 PHE A 29 1.339 -2.816 5.211 1.00 0.00 H new ATOM 0 HZ PHE A 29 2.703 -0.994 6.142 1.00 0.00 H new ATOM 477 N ASN A 30 -4.617 -1.193 9.787 1.00 0.00 N ATOM 478 CA ASN A 30 -6.012 -1.044 10.170 1.00 0.00 C ATOM 479 C ASN A 30 -6.665 0.055 9.350 1.00 0.00 C ATOM 480 O ASN A 30 -7.880 0.062 9.155 1.00 0.00 O ATOM 481 CB ASN A 30 -6.141 -0.714 11.662 1.00 0.00 C ATOM 482 CG ASN A 30 -5.641 -1.827 12.563 1.00 0.00 C ATOM 483 OD1 ASN A 30 -6.385 -2.747 12.904 1.00 0.00 O ATOM 484 ND2 ASN A 30 -4.382 -1.742 12.973 1.00 0.00 N ATOM 0 H ASN A 30 -4.013 -0.430 10.093 1.00 0.00 H new ATOM 0 HA ASN A 30 -6.516 -1.991 9.978 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -5.582 0.197 11.876 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -7.186 -0.509 11.894 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -3.998 -2.455 13.593 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -3.798 -0.964 12.668 1.00 0.00 H new ATOM 491 N GLY A 31 -5.855 0.985 8.866 1.00 0.00 N ATOM 492 CA GLY A 31 -6.382 2.102 8.119 1.00 0.00 C ATOM 493 C GLY A 31 -5.558 2.418 6.896 1.00 0.00 C ATOM 494 O GLY A 31 -4.363 2.119 6.845 1.00 0.00 O ATOM 0 H GLY A 31 -4.841 0.984 8.979 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -7.406 1.882 7.817 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -6.421 2.980 8.764 1.00 0.00 H new ATOM 498 N VAL A 32 -6.192 3.039 5.912 1.00 0.00 N ATOM 499 CA VAL A 32 -5.520 3.389 4.671 1.00 0.00 C ATOM 500 C VAL A 32 -4.541 4.534 4.915 1.00 0.00 C ATOM 501 O VAL A 32 -3.535 4.671 4.219 1.00 0.00 O ATOM 502 CB VAL A 32 -6.534 3.790 3.576 1.00 0.00 C ATOM 503 CG1 VAL A 32 -5.836 4.040 2.248 1.00 0.00 C ATOM 504 CG2 VAL A 32 -7.608 2.723 3.423 1.00 0.00 C ATOM 0 H VAL A 32 -7.174 3.311 5.950 1.00 0.00 H new ATOM 0 HA VAL A 32 -4.976 2.511 4.323 1.00 0.00 H new ATOM 0 HB VAL A 32 -7.012 4.720 3.885 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -6.574 4.320 1.496 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -5.112 4.846 2.364 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -5.322 3.133 1.931 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -8.312 3.024 2.647 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -7.144 1.777 3.144 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -8.138 2.603 4.368 1.00 0.00 H new ATOM 514 N TYR A 33 -4.827 5.337 5.934 1.00 0.00 N ATOM 515 CA TYR A 33 -3.964 6.454 6.289 1.00 0.00 C ATOM 516 C TYR A 33 -2.594 5.944 6.736 1.00 0.00 C ATOM 517 O TYR A 33 -1.566 6.558 6.444 1.00 0.00 O ATOM 518 CB TYR A 33 -4.610 7.300 7.392 1.00 0.00 C ATOM 519 CG TYR A 33 -3.810 8.527 7.771 1.00 0.00 C ATOM 520 CD1 TYR A 33 -3.851 9.674 6.989 1.00 0.00 C ATOM 521 CD2 TYR A 33 -3.008 8.537 8.907 1.00 0.00 C ATOM 522 CE1 TYR A 33 -3.118 10.794 7.326 1.00 0.00 C ATOM 523 CE2 TYR A 33 -2.270 9.653 9.249 1.00 0.00 C ATOM 524 CZ TYR A 33 -2.328 10.780 8.455 1.00 0.00 C ATOM 525 OH TYR A 33 -1.594 11.896 8.789 1.00 0.00 O ATOM 0 H TYR A 33 -5.650 5.234 6.528 1.00 0.00 H new ATOM 0 HA TYR A 33 -3.829 7.083 5.409 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -5.601 7.612 7.064 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -4.748 6.680 8.278 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -4.467 9.690 6.102 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -2.962 7.658 9.532 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -3.163 11.678 6.707 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -1.650 9.644 10.134 1.00 0.00 H new ATOM 0 HH TYR A 33 -1.092 11.723 9.613 1.00 0.00 H new ATOM 535 N GLU A 34 -2.590 4.804 7.423 1.00 0.00 N ATOM 536 CA GLU A 34 -1.346 4.185 7.867 1.00 0.00 C ATOM 537 C GLU A 34 -0.532 3.740 6.660 1.00 0.00 C ATOM 538 O GLU A 34 0.670 3.985 6.577 1.00 0.00 O ATOM 539 CB GLU A 34 -1.624 2.967 8.748 1.00 0.00 C ATOM 540 CG GLU A 34 -2.497 3.247 9.954 1.00 0.00 C ATOM 541 CD GLU A 34 -2.734 2.000 10.777 1.00 0.00 C ATOM 542 OE1 GLU A 34 -3.405 1.077 10.280 1.00 0.00 O ATOM 543 OE2 GLU A 34 -2.228 1.927 11.918 1.00 0.00 O ATOM 0 H GLU A 34 -3.433 4.292 7.683 1.00 0.00 H new ATOM 0 HA GLU A 34 -0.791 4.923 8.446 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -2.101 2.197 8.141 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -0.673 2.559 9.091 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -2.025 4.008 10.575 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -3.454 3.652 9.624 1.00 0.00 H new ATOM 550 N ALA A 35 -1.215 3.093 5.723 1.00 0.00 N ATOM 551 CA ALA A 35 -0.582 2.570 4.524 1.00 0.00 C ATOM 552 C ALA A 35 -0.005 3.693 3.669 1.00 0.00 C ATOM 553 O ALA A 35 1.118 3.594 3.179 1.00 0.00 O ATOM 554 CB ALA A 35 -1.583 1.744 3.731 1.00 0.00 C ATOM 0 H ALA A 35 -2.219 2.918 5.775 1.00 0.00 H new ATOM 0 HA ALA A 35 0.247 1.929 4.822 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -1.103 1.354 2.833 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -1.936 0.914 4.343 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -2.428 2.371 3.448 1.00 0.00 H new ATOM 560 N PHE A 36 -0.774 4.767 3.509 1.00 0.00 N ATOM 561 CA PHE A 36 -0.332 5.925 2.737 1.00 0.00 C ATOM 562 C PHE A 36 0.935 6.524 3.343 1.00 0.00 C ATOM 563 O PHE A 36 1.871 6.881 2.628 1.00 0.00 O ATOM 564 CB PHE A 36 -1.444 6.979 2.681 1.00 0.00 C ATOM 565 CG PHE A 36 -1.083 8.206 1.891 1.00 0.00 C ATOM 566 CD1 PHE A 36 -0.972 8.149 0.512 1.00 0.00 C ATOM 567 CD2 PHE A 36 -0.859 9.417 2.528 1.00 0.00 C ATOM 568 CE1 PHE A 36 -0.643 9.277 -0.216 1.00 0.00 C ATOM 569 CE2 PHE A 36 -0.530 10.546 1.803 1.00 0.00 C ATOM 570 CZ PHE A 36 -0.421 10.476 0.430 1.00 0.00 C ATOM 0 H PHE A 36 -1.709 4.859 3.905 1.00 0.00 H new ATOM 0 HA PHE A 36 -0.106 5.598 1.722 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -2.336 6.529 2.246 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -1.701 7.276 3.698 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -1.144 7.214 0.000 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -0.943 9.478 3.603 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -0.560 9.220 -1.291 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -0.358 11.483 2.311 1.00 0.00 H new ATOM 0 HZ PHE A 36 -0.163 11.357 -0.138 1.00 0.00 H new ATOM 580 N ASP A 37 0.960 6.624 4.666 1.00 0.00 N ATOM 581 CA ASP A 37 2.127 7.143 5.371 1.00 0.00 C ATOM 582 C ASP A 37 3.301 6.175 5.238 1.00 0.00 C ATOM 583 O ASP A 37 4.439 6.583 4.991 1.00 0.00 O ATOM 584 CB ASP A 37 1.793 7.375 6.845 1.00 0.00 C ATOM 585 CG ASP A 37 2.973 7.892 7.641 1.00 0.00 C ATOM 586 OD1 ASP A 37 3.401 9.041 7.405 1.00 0.00 O ATOM 587 OD2 ASP A 37 3.483 7.151 8.506 1.00 0.00 O ATOM 0 H ASP A 37 0.186 6.353 5.273 1.00 0.00 H new ATOM 0 HA ASP A 37 2.411 8.095 4.923 1.00 0.00 H new ATOM 0 HB2 ASP A 37 0.971 8.087 6.919 1.00 0.00 H new ATOM 0 HB3 ASP A 37 1.445 6.440 7.285 1.00 0.00 H new ATOM 592 N PHE A 38 3.004 4.889 5.381 1.00 0.00 N ATOM 593 CA PHE A 38 4.000 3.827 5.254 1.00 0.00 C ATOM 594 C PHE A 38 4.675 3.857 3.883 1.00 0.00 C ATOM 595 O PHE A 38 5.888 3.665 3.777 1.00 0.00 O ATOM 596 CB PHE A 38 3.325 2.471 5.499 1.00 0.00 C ATOM 597 CG PHE A 38 4.166 1.274 5.151 1.00 0.00 C ATOM 598 CD1 PHE A 38 5.246 0.907 5.939 1.00 0.00 C ATOM 599 CD2 PHE A 38 3.865 0.511 4.035 1.00 0.00 C ATOM 600 CE1 PHE A 38 6.010 -0.200 5.615 1.00 0.00 C ATOM 601 CE2 PHE A 38 4.624 -0.596 3.709 1.00 0.00 C ATOM 602 CZ PHE A 38 5.696 -0.952 4.498 1.00 0.00 C ATOM 0 H PHE A 38 2.065 4.550 5.589 1.00 0.00 H new ATOM 0 HA PHE A 38 4.779 3.985 6.000 1.00 0.00 H new ATOM 0 HB2 PHE A 38 3.044 2.406 6.550 1.00 0.00 H new ATOM 0 HB3 PHE A 38 2.403 2.430 4.919 1.00 0.00 H new ATOM 0 HD1 PHE A 38 5.493 1.490 6.814 1.00 0.00 H new ATOM 0 HD2 PHE A 38 3.026 0.785 3.412 1.00 0.00 H new ATOM 0 HE1 PHE A 38 6.851 -0.476 6.234 1.00 0.00 H new ATOM 0 HE2 PHE A 38 4.377 -1.182 2.836 1.00 0.00 H new ATOM 0 HZ PHE A 38 6.290 -1.817 4.244 1.00 0.00 H new ATOM 612 N LEU A 39 3.884 4.127 2.849 1.00 0.00 N ATOM 613 CA LEU A 39 4.378 4.185 1.474 1.00 0.00 C ATOM 614 C LEU A 39 5.465 5.244 1.300 1.00 0.00 C ATOM 615 O LEU A 39 6.286 5.157 0.387 1.00 0.00 O ATOM 616 CB LEU A 39 3.226 4.488 0.513 1.00 0.00 C ATOM 617 CG LEU A 39 2.186 3.379 0.356 1.00 0.00 C ATOM 618 CD1 LEU A 39 0.980 3.892 -0.415 1.00 0.00 C ATOM 619 CD2 LEU A 39 2.792 2.179 -0.353 1.00 0.00 C ATOM 0 H LEU A 39 2.885 4.312 2.938 1.00 0.00 H new ATOM 0 HA LEU A 39 4.811 3.211 1.247 1.00 0.00 H new ATOM 0 HB2 LEU A 39 2.719 5.390 0.855 1.00 0.00 H new ATOM 0 HB3 LEU A 39 3.645 4.710 -0.469 1.00 0.00 H new ATOM 0 HG LEU A 39 1.860 3.067 1.348 1.00 0.00 H new ATOM 0 HD11 LEU A 39 0.247 3.092 -0.519 1.00 0.00 H new ATOM 0 HD12 LEU A 39 0.531 4.726 0.124 1.00 0.00 H new ATOM 0 HD13 LEU A 39 1.295 4.226 -1.403 1.00 0.00 H new ATOM 0 HD21 LEU A 39 2.038 1.399 -0.457 1.00 0.00 H new ATOM 0 HD22 LEU A 39 3.142 2.479 -1.341 1.00 0.00 H new ATOM 0 HD23 LEU A 39 3.631 1.798 0.229 1.00 0.00 H new ATOM 631 N GLN A 40 5.461 6.249 2.165 1.00 0.00 N ATOM 632 CA GLN A 40 6.418 7.340 2.052 1.00 0.00 C ATOM 633 C GLN A 40 7.602 7.131 2.989 1.00 0.00 C ATOM 634 O GLN A 40 8.702 7.609 2.722 1.00 0.00 O ATOM 635 CB GLN A 40 5.740 8.679 2.358 1.00 0.00 C ATOM 636 CG GLN A 40 4.518 8.957 1.497 1.00 0.00 C ATOM 637 CD GLN A 40 3.884 10.305 1.788 1.00 0.00 C ATOM 638 OE1 GLN A 40 4.006 10.773 3.021 1.00 0.00 O flip ATOM 639 NE2 GLN A 40 3.288 10.926 0.907 1.00 0.00 N flip ATOM 0 H GLN A 40 4.811 6.331 2.947 1.00 0.00 H new ATOM 0 HA GLN A 40 6.789 7.354 1.027 1.00 0.00 H new ATOM 0 HB2 GLN A 40 5.445 8.695 3.407 1.00 0.00 H new ATOM 0 HB3 GLN A 40 6.463 9.483 2.217 1.00 0.00 H new ATOM 0 HG2 GLN A 40 4.803 8.915 0.446 1.00 0.00 H new ATOM 0 HG3 GLN A 40 3.780 8.172 1.659 1.00 0.00 H new ATOM 0 HE21 GLN A 40 3.214 10.534 -0.032 1.00 0.00 H new ATOM 0 HE22 GLN A 40 2.869 11.832 1.116 1.00 0.00 H new ATOM 648 N HIS A 41 7.374 6.408 4.077 1.00 0.00 N ATOM 649 CA HIS A 41 8.413 6.198 5.079 1.00 0.00 C ATOM 650 C HIS A 41 9.436 5.168 4.625 1.00 0.00 C ATOM 651 O HIS A 41 10.540 5.522 4.215 1.00 0.00 O ATOM 652 CB HIS A 41 7.811 5.768 6.419 1.00 0.00 C ATOM 653 CG HIS A 41 7.334 6.907 7.260 1.00 0.00 C ATOM 654 ND1 HIS A 41 6.315 7.771 7.077 1.00 0.00 N flip ATOM 655 CD2 HIS A 41 7.914 7.253 8.459 1.00 0.00 C flip ATOM 656 CE1 HIS A 41 6.288 8.617 8.157 1.00 0.00 C flip ATOM 657 NE2 HIS A 41 7.270 8.280 8.974 1.00 0.00 N flip ATOM 0 H HIS A 41 6.483 5.958 4.289 1.00 0.00 H new ATOM 0 HA HIS A 41 8.921 7.154 5.208 1.00 0.00 H new ATOM 0 HB2 HIS A 41 6.976 5.093 6.231 1.00 0.00 H new ATOM 0 HB3 HIS A 41 8.558 5.204 6.978 1.00 0.00 H new ATOM 0 HD1 HIS A 41 5.679 7.792 6.280 1.00 0.00 H new ATOM 0 HD2 HIS A 41 8.764 6.760 8.907 1.00 0.00 H new ATOM 0 HE1 HIS A 41 5.584 9.421 8.313 1.00 0.00 H new ATOM 666 N GLU A 42 9.068 3.897 4.694 1.00 0.00 N ATOM 667 CA GLU A 42 10.010 2.826 4.411 1.00 0.00 C ATOM 668 C GLU A 42 9.386 1.750 3.537 1.00 0.00 C ATOM 669 O GLU A 42 9.128 0.632 3.989 1.00 0.00 O ATOM 670 CB GLU A 42 10.538 2.215 5.710 1.00 0.00 C ATOM 671 CG GLU A 42 11.420 3.159 6.509 1.00 0.00 C ATOM 672 CD GLU A 42 11.858 2.571 7.830 1.00 0.00 C ATOM 673 OE1 GLU A 42 12.853 1.814 7.850 1.00 0.00 O ATOM 674 OE2 GLU A 42 11.216 2.873 8.857 1.00 0.00 O ATOM 0 H GLU A 42 8.129 3.584 4.942 1.00 0.00 H new ATOM 0 HA GLU A 42 10.845 3.260 3.862 1.00 0.00 H new ATOM 0 HB2 GLU A 42 9.694 1.909 6.328 1.00 0.00 H new ATOM 0 HB3 GLU A 42 11.104 1.314 5.475 1.00 0.00 H new ATOM 0 HG2 GLU A 42 12.301 3.413 5.919 1.00 0.00 H new ATOM 0 HG3 GLU A 42 10.879 4.088 6.691 1.00 0.00 H new ATOM 681 N TRP A 43 9.116 2.105 2.294 1.00 0.00 N ATOM 682 CA TRP A 43 8.693 1.135 1.302 1.00 0.00 C ATOM 683 C TRP A 43 9.934 0.581 0.600 1.00 0.00 C ATOM 684 O TRP A 43 10.675 1.334 -0.035 1.00 0.00 O ATOM 685 CB TRP A 43 7.726 1.785 0.305 1.00 0.00 C ATOM 686 CG TRP A 43 7.202 0.846 -0.738 1.00 0.00 C ATOM 687 CD1 TRP A 43 7.698 0.670 -1.991 1.00 0.00 C ATOM 688 CD2 TRP A 43 6.082 -0.045 -0.622 1.00 0.00 C ATOM 689 NE1 TRP A 43 6.960 -0.268 -2.669 1.00 0.00 N ATOM 690 CE2 TRP A 43 5.964 -0.724 -1.849 1.00 0.00 C ATOM 691 CE3 TRP A 43 5.171 -0.335 0.397 1.00 0.00 C ATOM 692 CZ2 TRP A 43 4.971 -1.673 -2.085 1.00 0.00 C ATOM 693 CZ3 TRP A 43 4.187 -1.279 0.162 1.00 0.00 C ATOM 694 CH2 TRP A 43 4.094 -1.937 -1.070 1.00 0.00 C ATOM 0 H TRP A 43 9.183 3.062 1.947 1.00 0.00 H new ATOM 0 HA TRP A 43 8.161 0.313 1.781 1.00 0.00 H new ATOM 0 HB2 TRP A 43 6.885 2.208 0.854 1.00 0.00 H new ATOM 0 HB3 TRP A 43 8.233 2.614 -0.189 1.00 0.00 H new ATOM 0 HD1 TRP A 43 8.551 1.194 -2.396 1.00 0.00 H new ATOM 0 HE1 TRP A 43 7.127 -0.575 -3.627 1.00 0.00 H new ATOM 0 HE3 TRP A 43 5.234 0.168 1.350 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 4.897 -2.181 -3.035 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 3.478 -1.512 0.943 1.00 0.00 H new ATOM 0 HH2 TRP A 43 3.314 -2.668 -1.222 1.00 0.00 H new ATOM 705 N PRO A 44 10.179 -0.739 0.731 1.00 0.00 N ATOM 706 CA PRO A 44 11.415 -1.393 0.265 1.00 0.00 C ATOM 707 C PRO A 44 11.788 -1.052 -1.180 1.00 0.00 C ATOM 708 O PRO A 44 12.752 -0.324 -1.425 1.00 0.00 O ATOM 709 CB PRO A 44 11.115 -2.895 0.405 1.00 0.00 C ATOM 710 CG PRO A 44 9.649 -2.992 0.677 1.00 0.00 C ATOM 711 CD PRO A 44 9.265 -1.707 1.349 1.00 0.00 C ATOM 0 HA PRO A 44 12.272 -1.056 0.848 1.00 0.00 H new ATOM 0 HB2 PRO A 44 11.381 -3.434 -0.505 1.00 0.00 H new ATOM 0 HB3 PRO A 44 11.694 -3.336 1.217 1.00 0.00 H new ATOM 0 HG2 PRO A 44 9.089 -3.131 -0.248 1.00 0.00 H new ATOM 0 HG3 PRO A 44 9.427 -3.847 1.315 1.00 0.00 H new ATOM 0 HD2 PRO A 44 8.221 -1.451 1.169 1.00 0.00 H new ATOM 0 HD3 PRO A 44 9.399 -1.759 2.430 1.00 0.00 H new ATOM 719 N ALA A 45 11.031 -1.577 -2.129 1.00 0.00 N ATOM 720 CA ALA A 45 11.286 -1.315 -3.536 1.00 0.00 C ATOM 721 C ALA A 45 10.186 -0.438 -4.103 1.00 0.00 C ATOM 722 O ALA A 45 9.067 -0.897 -4.305 1.00 0.00 O ATOM 723 CB ALA A 45 11.391 -2.619 -4.313 1.00 0.00 C ATOM 0 H ALA A 45 10.234 -2.188 -1.951 1.00 0.00 H new ATOM 0 HA ALA A 45 12.237 -0.790 -3.631 1.00 0.00 H new ATOM 0 HB1 ALA A 45 11.582 -2.402 -5.364 1.00 0.00 H new ATOM 0 HB2 ALA A 45 12.209 -3.217 -3.911 1.00 0.00 H new ATOM 0 HB3 ALA A 45 10.457 -3.174 -4.221 1.00 0.00 H new ATOM 729 N ARG A 46 10.508 0.824 -4.340 1.00 0.00 N ATOM 730 CA ARG A 46 9.520 1.805 -4.768 1.00 0.00 C ATOM 731 C ARG A 46 8.921 1.414 -6.110 1.00 0.00 C ATOM 732 O ARG A 46 7.794 0.921 -6.174 1.00 0.00 O ATOM 733 CB ARG A 46 10.156 3.192 -4.829 1.00 0.00 C ATOM 734 CG ARG A 46 10.848 3.577 -3.534 1.00 0.00 C ATOM 735 CD ARG A 46 11.514 4.936 -3.627 1.00 0.00 C ATOM 736 NE ARG A 46 12.299 5.234 -2.432 1.00 0.00 N ATOM 737 CZ ARG A 46 12.049 6.250 -1.607 1.00 0.00 C ATOM 738 NH1 ARG A 46 11.001 7.041 -1.810 1.00 0.00 N ATOM 739 NH2 ARG A 46 12.845 6.470 -0.571 1.00 0.00 N ATOM 0 H ARG A 46 11.453 1.196 -4.243 1.00 0.00 H new ATOM 0 HA ARG A 46 8.709 1.831 -4.040 1.00 0.00 H new ATOM 0 HB2 ARG A 46 10.879 3.220 -5.645 1.00 0.00 H new ATOM 0 HB3 ARG A 46 9.387 3.930 -5.059 1.00 0.00 H new ATOM 0 HG2 ARG A 46 10.120 3.585 -2.723 1.00 0.00 H new ATOM 0 HG3 ARG A 46 11.595 2.824 -3.285 1.00 0.00 H new ATOM 0 HD2 ARG A 46 12.160 4.966 -4.504 1.00 0.00 H new ATOM 0 HD3 ARG A 46 10.754 5.705 -3.765 1.00 0.00 H new ATOM 0 HE ARG A 46 13.089 4.626 -2.215 1.00 0.00 H new ATOM 0 HH11 ARG A 46 10.381 6.873 -2.602 1.00 0.00 H new ATOM 0 HH12 ARG A 46 10.817 7.817 -1.174 1.00 0.00 H new ATOM 0 HH21 ARG A 46 13.647 5.862 -0.406 1.00 0.00 H new ATOM 0 HH22 ARG A 46 12.655 7.247 0.062 1.00 0.00 H new ATOM 753 N GLY A 47 9.647 1.675 -7.177 1.00 0.00 N ATOM 754 CA GLY A 47 9.266 1.149 -8.465 1.00 0.00 C ATOM 755 C GLY A 47 9.113 2.219 -9.519 1.00 0.00 C ATOM 756 O GLY A 47 10.098 2.701 -10.080 1.00 0.00 O ATOM 0 H GLY A 47 10.495 2.242 -7.176 1.00 0.00 H new ATOM 0 HA2 GLY A 47 10.015 0.429 -8.793 1.00 0.00 H new ATOM 0 HA3 GLY A 47 8.325 0.607 -8.366 1.00 0.00 H new ATOM 760 N ASP A 48 7.871 2.620 -9.747 1.00 0.00 N ATOM 761 CA ASP A 48 7.540 3.558 -10.809 1.00 0.00 C ATOM 762 C ASP A 48 6.105 4.069 -10.613 1.00 0.00 C ATOM 763 O ASP A 48 5.681 4.322 -9.478 1.00 0.00 O ATOM 764 CB ASP A 48 7.702 2.849 -12.164 1.00 0.00 C ATOM 765 CG ASP A 48 7.705 3.796 -13.347 1.00 0.00 C ATOM 766 OD1 ASP A 48 8.743 4.445 -13.594 1.00 0.00 O ATOM 767 OD2 ASP A 48 6.671 3.879 -14.040 1.00 0.00 O ATOM 0 H ASP A 48 7.067 2.306 -9.203 1.00 0.00 H new ATOM 0 HA ASP A 48 8.209 4.418 -10.783 1.00 0.00 H new ATOM 0 HB2 ASP A 48 8.634 2.283 -12.160 1.00 0.00 H new ATOM 0 HB3 ASP A 48 6.893 2.129 -12.287 1.00 0.00 H new ATOM 772 N ARG A 49 5.364 4.207 -11.708 1.00 0.00 N ATOM 773 CA ARG A 49 3.994 4.707 -11.676 1.00 0.00 C ATOM 774 C ARG A 49 3.096 3.870 -10.772 1.00 0.00 C ATOM 775 O ARG A 49 2.205 4.407 -10.123 1.00 0.00 O ATOM 776 CB ARG A 49 3.416 4.738 -13.089 1.00 0.00 C ATOM 777 CG ARG A 49 4.080 5.760 -13.993 1.00 0.00 C ATOM 778 CD ARG A 49 3.591 5.635 -15.423 1.00 0.00 C ATOM 779 NE ARG A 49 4.083 6.721 -16.270 1.00 0.00 N ATOM 780 CZ ARG A 49 4.917 6.551 -17.297 1.00 0.00 C ATOM 781 NH1 ARG A 49 5.422 5.350 -17.559 1.00 0.00 N ATOM 782 NH2 ARG A 49 5.261 7.587 -18.050 1.00 0.00 N ATOM 0 H ARG A 49 5.697 3.975 -12.644 1.00 0.00 H new ATOM 0 HA ARG A 49 4.027 5.716 -11.266 1.00 0.00 H new ATOM 0 HB2 ARG A 49 3.517 3.749 -13.536 1.00 0.00 H new ATOM 0 HB3 ARG A 49 2.349 4.954 -13.032 1.00 0.00 H new ATOM 0 HG2 ARG A 49 3.873 6.764 -13.623 1.00 0.00 H new ATOM 0 HG3 ARG A 49 5.161 5.626 -13.964 1.00 0.00 H new ATOM 0 HD2 ARG A 49 3.916 4.679 -15.834 1.00 0.00 H new ATOM 0 HD3 ARG A 49 2.501 5.633 -15.434 1.00 0.00 H new ATOM 0 HE ARG A 49 3.768 7.669 -16.062 1.00 0.00 H new ATOM 0 HH11 ARG A 49 5.172 4.553 -16.974 1.00 0.00 H new ATOM 0 HH12 ARG A 49 6.059 5.225 -18.346 1.00 0.00 H new ATOM 0 HH21 ARG A 49 4.888 8.514 -17.844 1.00 0.00 H new ATOM 0 HH22 ARG A 49 5.899 7.457 -18.835 1.00 0.00 H new ATOM 796 N ALA A 50 3.328 2.561 -10.728 1.00 0.00 N ATOM 797 CA ALA A 50 2.537 1.676 -9.872 1.00 0.00 C ATOM 798 C ALA A 50 2.658 2.087 -8.406 1.00 0.00 C ATOM 799 O ALA A 50 1.690 2.017 -7.649 1.00 0.00 O ATOM 800 CB ALA A 50 2.957 0.228 -10.058 1.00 0.00 C ATOM 0 H ALA A 50 4.052 2.090 -11.271 1.00 0.00 H new ATOM 0 HA ALA A 50 1.492 1.769 -10.167 1.00 0.00 H new ATOM 0 HB1 ALA A 50 2.355 -0.411 -9.412 1.00 0.00 H new ATOM 0 HB2 ALA A 50 2.807 -0.064 -11.098 1.00 0.00 H new ATOM 0 HB3 ALA A 50 4.010 0.118 -9.798 1.00 0.00 H new ATOM 806 N HIS A 51 3.849 2.530 -8.017 1.00 0.00 N ATOM 807 CA HIS A 51 4.072 3.042 -6.670 1.00 0.00 C ATOM 808 C HIS A 51 3.252 4.312 -6.457 1.00 0.00 C ATOM 809 O HIS A 51 2.617 4.489 -5.415 1.00 0.00 O ATOM 810 CB HIS A 51 5.566 3.322 -6.445 1.00 0.00 C ATOM 811 CG HIS A 51 5.889 3.919 -5.105 1.00 0.00 C ATOM 812 ND1 HIS A 51 6.066 3.165 -3.964 1.00 0.00 N ATOM 813 CD2 HIS A 51 6.079 5.209 -4.732 1.00 0.00 C ATOM 814 CE1 HIS A 51 6.343 3.966 -2.948 1.00 0.00 C ATOM 815 NE2 HIS A 51 6.359 5.208 -3.389 1.00 0.00 N ATOM 0 H HIS A 51 4.675 2.545 -8.616 1.00 0.00 H new ATOM 0 HA HIS A 51 3.752 2.291 -5.948 1.00 0.00 H new ATOM 0 HB2 HIS A 51 6.119 2.389 -6.557 1.00 0.00 H new ATOM 0 HB3 HIS A 51 5.918 3.997 -7.225 1.00 0.00 H new ATOM 0 HD2 HIS A 51 6.021 6.076 -5.373 1.00 0.00 H new ATOM 0 HE1 HIS A 51 6.525 3.655 -1.930 1.00 0.00 H new ATOM 0 HE2 HIS A 51 6.549 6.035 -2.823 1.00 0.00 H new ATOM 824 N GLU A 52 3.261 5.186 -7.457 1.00 0.00 N ATOM 825 CA GLU A 52 2.502 6.428 -7.386 1.00 0.00 C ATOM 826 C GLU A 52 1.003 6.147 -7.350 1.00 0.00 C ATOM 827 O GLU A 52 0.258 6.823 -6.646 1.00 0.00 O ATOM 828 CB GLU A 52 2.843 7.341 -8.564 1.00 0.00 C ATOM 829 CG GLU A 52 4.282 7.826 -8.555 1.00 0.00 C ATOM 830 CD GLU A 52 4.559 8.836 -9.645 1.00 0.00 C ATOM 831 OE1 GLU A 52 4.075 9.982 -9.532 1.00 0.00 O ATOM 832 OE2 GLU A 52 5.272 8.497 -10.612 1.00 0.00 O ATOM 0 H GLU A 52 3.784 5.058 -8.323 1.00 0.00 H new ATOM 0 HA GLU A 52 2.779 6.938 -6.463 1.00 0.00 H new ATOM 0 HB2 GLU A 52 2.653 6.807 -9.495 1.00 0.00 H new ATOM 0 HB3 GLU A 52 2.177 8.204 -8.550 1.00 0.00 H new ATOM 0 HG2 GLU A 52 4.506 8.272 -7.586 1.00 0.00 H new ATOM 0 HG3 GLU A 52 4.950 6.973 -8.676 1.00 0.00 H new ATOM 839 N GLN A 53 0.573 5.135 -8.099 1.00 0.00 N ATOM 840 CA GLN A 53 -0.828 4.725 -8.113 1.00 0.00 C ATOM 841 C GLN A 53 -1.282 4.309 -6.719 1.00 0.00 C ATOM 842 O GLN A 53 -2.409 4.597 -6.313 1.00 0.00 O ATOM 843 CB GLN A 53 -1.043 3.573 -9.095 1.00 0.00 C ATOM 844 CG GLN A 53 -0.872 3.971 -10.552 1.00 0.00 C ATOM 845 CD GLN A 53 -0.991 2.793 -11.498 1.00 0.00 C ATOM 846 OE1 GLN A 53 -0.651 1.663 -11.151 1.00 0.00 O ATOM 847 NE2 GLN A 53 -1.485 3.045 -12.699 1.00 0.00 N ATOM 0 H GLN A 53 1.178 4.582 -8.706 1.00 0.00 H new ATOM 0 HA GLN A 53 -1.424 5.578 -8.436 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -0.341 2.773 -8.862 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -2.045 3.169 -8.953 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -1.623 4.717 -10.811 1.00 0.00 H new ATOM 0 HG3 GLN A 53 0.103 4.441 -10.684 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -1.756 3.996 -12.950 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -1.595 2.288 -13.374 1.00 0.00 H new ATOM 856 N ALA A 54 -0.393 3.640 -5.990 1.00 0.00 N ATOM 857 CA ALA A 54 -0.677 3.237 -4.620 1.00 0.00 C ATOM 858 C ALA A 54 -0.986 4.455 -3.757 1.00 0.00 C ATOM 859 O ALA A 54 -2.013 4.499 -3.080 1.00 0.00 O ATOM 860 CB ALA A 54 0.489 2.450 -4.038 1.00 0.00 C ATOM 0 H ALA A 54 0.530 3.366 -6.327 1.00 0.00 H new ATOM 0 HA ALA A 54 -1.554 2.590 -4.629 1.00 0.00 H new ATOM 0 HB1 ALA A 54 0.256 2.159 -3.014 1.00 0.00 H new ATOM 0 HB2 ALA A 54 0.661 1.557 -4.639 1.00 0.00 H new ATOM 0 HB3 ALA A 54 1.385 3.070 -4.044 1.00 0.00 H new ATOM 866 N LEU A 55 -0.103 5.452 -3.798 1.00 0.00 N ATOM 867 CA LEU A 55 -0.316 6.691 -3.046 1.00 0.00 C ATOM 868 C LEU A 55 -1.554 7.429 -3.553 1.00 0.00 C ATOM 869 O LEU A 55 -2.330 7.978 -2.769 1.00 0.00 O ATOM 870 CB LEU A 55 0.901 7.623 -3.139 1.00 0.00 C ATOM 871 CG LEU A 55 2.092 7.267 -2.240 1.00 0.00 C ATOM 872 CD1 LEU A 55 2.818 6.028 -2.741 1.00 0.00 C ATOM 873 CD2 LEU A 55 3.052 8.444 -2.143 1.00 0.00 C ATOM 0 H LEU A 55 0.761 5.428 -4.339 1.00 0.00 H new ATOM 0 HA LEU A 55 -0.463 6.410 -2.003 1.00 0.00 H new ATOM 0 HB2 LEU A 55 1.244 7.638 -4.174 1.00 0.00 H new ATOM 0 HB3 LEU A 55 0.578 8.635 -2.896 1.00 0.00 H new ATOM 0 HG LEU A 55 1.705 7.044 -1.246 1.00 0.00 H new ATOM 0 HD11 LEU A 55 3.656 5.805 -2.080 1.00 0.00 H new ATOM 0 HD12 LEU A 55 2.130 5.183 -2.752 1.00 0.00 H new ATOM 0 HD13 LEU A 55 3.189 6.207 -3.750 1.00 0.00 H new ATOM 0 HD21 LEU A 55 3.892 8.177 -1.502 1.00 0.00 H new ATOM 0 HD22 LEU A 55 3.420 8.696 -3.137 1.00 0.00 H new ATOM 0 HD23 LEU A 55 2.532 9.304 -1.720 1.00 0.00 H new ATOM 885 N ARG A 56 -1.725 7.424 -4.868 1.00 0.00 N ATOM 886 CA ARG A 56 -2.835 8.107 -5.523 1.00 0.00 C ATOM 887 C ARG A 56 -4.176 7.590 -5.014 1.00 0.00 C ATOM 888 O ARG A 56 -5.040 8.366 -4.600 1.00 0.00 O ATOM 889 CB ARG A 56 -2.737 7.893 -7.033 1.00 0.00 C ATOM 890 CG ARG A 56 -3.680 8.756 -7.848 1.00 0.00 C ATOM 891 CD ARG A 56 -3.589 8.415 -9.325 1.00 0.00 C ATOM 892 NE ARG A 56 -4.241 9.412 -10.169 1.00 0.00 N ATOM 893 CZ ARG A 56 -4.795 9.138 -11.349 1.00 0.00 C ATOM 894 NH1 ARG A 56 -4.868 7.881 -11.775 1.00 0.00 N ATOM 895 NH2 ARG A 56 -5.288 10.116 -12.098 1.00 0.00 N ATOM 0 H ARG A 56 -1.097 6.945 -5.513 1.00 0.00 H new ATOM 0 HA ARG A 56 -2.774 9.171 -5.293 1.00 0.00 H new ATOM 0 HB2 ARG A 56 -1.714 8.093 -7.351 1.00 0.00 H new ATOM 0 HB3 ARG A 56 -2.940 6.845 -7.254 1.00 0.00 H new ATOM 0 HG2 ARG A 56 -4.703 8.612 -7.500 1.00 0.00 H new ATOM 0 HG3 ARG A 56 -3.437 9.808 -7.698 1.00 0.00 H new ATOM 0 HD2 ARG A 56 -2.541 8.330 -9.611 1.00 0.00 H new ATOM 0 HD3 ARG A 56 -4.046 7.441 -9.499 1.00 0.00 H new ATOM 0 HE ARG A 56 -4.274 10.375 -9.835 1.00 0.00 H new ATOM 0 HH11 ARG A 56 -4.500 7.125 -11.198 1.00 0.00 H new ATOM 0 HH12 ARG A 56 -5.292 7.673 -12.679 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -5.243 11.081 -11.771 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -5.712 9.903 -13.001 1.00 0.00 H new ATOM 909 N LEU A 57 -4.335 6.275 -5.030 1.00 0.00 N ATOM 910 CA LEU A 57 -5.587 5.653 -4.621 1.00 0.00 C ATOM 911 C LEU A 57 -5.822 5.808 -3.124 1.00 0.00 C ATOM 912 O LEU A 57 -6.962 5.952 -2.685 1.00 0.00 O ATOM 913 CB LEU A 57 -5.605 4.179 -5.021 1.00 0.00 C ATOM 914 CG LEU A 57 -5.547 3.931 -6.529 1.00 0.00 C ATOM 915 CD1 LEU A 57 -5.518 2.445 -6.826 1.00 0.00 C ATOM 916 CD2 LEU A 57 -6.729 4.593 -7.224 1.00 0.00 C ATOM 0 H LEU A 57 -3.612 5.617 -5.322 1.00 0.00 H new ATOM 0 HA LEU A 57 -6.400 6.164 -5.137 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -4.760 3.677 -4.550 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -6.510 3.719 -4.624 1.00 0.00 H new ATOM 0 HG LEU A 57 -4.629 4.374 -6.914 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -5.477 2.290 -7.904 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -4.639 1.998 -6.361 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -6.417 1.976 -6.426 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -6.672 4.406 -8.296 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -7.659 4.180 -6.833 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -6.704 5.667 -7.041 1.00 0.00 H new ATOM 928 N CYS A 58 -4.750 5.792 -2.340 1.00 0.00 N ATOM 929 CA CYS A 58 -4.863 6.034 -0.906 1.00 0.00 C ATOM 930 C CYS A 58 -5.351 7.458 -0.650 1.00 0.00 C ATOM 931 O CYS A 58 -6.132 7.706 0.268 1.00 0.00 O ATOM 932 CB CYS A 58 -3.521 5.793 -0.210 1.00 0.00 C ATOM 933 SG CYS A 58 -2.921 4.093 -0.339 1.00 0.00 S ATOM 0 H CYS A 58 -3.801 5.616 -2.669 1.00 0.00 H new ATOM 0 HA CYS A 58 -5.590 5.336 -0.492 1.00 0.00 H new ATOM 0 HB2 CYS A 58 -2.776 6.464 -0.638 1.00 0.00 H new ATOM 0 HB3 CYS A 58 -3.618 6.054 0.844 1.00 0.00 H new ATOM 0 HG CYS A 58 -2.319 3.931 -1.480 1.00 0.00 H new ATOM 939 N ARG A 59 -4.904 8.384 -1.491 1.00 0.00 N ATOM 940 CA ARG A 59 -5.341 9.771 -1.418 1.00 0.00 C ATOM 941 C ARG A 59 -6.831 9.875 -1.742 1.00 0.00 C ATOM 942 O ARG A 59 -7.573 10.614 -1.092 1.00 0.00 O ATOM 943 CB ARG A 59 -4.530 10.628 -2.392 1.00 0.00 C ATOM 944 CG ARG A 59 -4.895 12.100 -2.359 1.00 0.00 C ATOM 945 CD ARG A 59 -4.210 12.879 -3.471 1.00 0.00 C ATOM 946 NE ARG A 59 -4.550 12.362 -4.799 1.00 0.00 N ATOM 947 CZ ARG A 59 -5.679 12.649 -5.447 1.00 0.00 C ATOM 948 NH1 ARG A 59 -6.578 13.461 -4.903 1.00 0.00 N ATOM 949 NH2 ARG A 59 -5.906 12.143 -6.652 1.00 0.00 N ATOM 0 H ARG A 59 -4.234 8.196 -2.237 1.00 0.00 H new ATOM 0 HA ARG A 59 -5.178 10.137 -0.404 1.00 0.00 H new ATOM 0 HB2 ARG A 59 -3.470 10.520 -2.161 1.00 0.00 H new ATOM 0 HB3 ARG A 59 -4.676 10.249 -3.404 1.00 0.00 H new ATOM 0 HG2 ARG A 59 -5.976 12.208 -2.452 1.00 0.00 H new ATOM 0 HG3 ARG A 59 -4.614 12.522 -1.394 1.00 0.00 H new ATOM 0 HD2 ARG A 59 -4.497 13.929 -3.407 1.00 0.00 H new ATOM 0 HD3 ARG A 59 -3.130 12.835 -3.331 1.00 0.00 H new ATOM 0 HE ARG A 59 -3.880 11.743 -5.257 1.00 0.00 H new ATOM 0 HH11 ARG A 59 -6.407 13.869 -3.984 1.00 0.00 H new ATOM 0 HH12 ARG A 59 -7.440 13.677 -5.404 1.00 0.00 H new ATOM 0 HH21 ARG A 59 -5.215 11.531 -7.087 1.00 0.00 H new ATOM 0 HH22 ARG A 59 -6.771 12.366 -7.144 1.00 0.00 H new ATOM 963 N ALA A 60 -7.261 9.119 -2.745 1.00 0.00 N ATOM 964 CA ALA A 60 -8.663 9.094 -3.146 1.00 0.00 C ATOM 965 C ALA A 60 -9.522 8.417 -2.081 1.00 0.00 C ATOM 966 O ALA A 60 -10.693 8.759 -1.898 1.00 0.00 O ATOM 967 CB ALA A 60 -8.814 8.387 -4.484 1.00 0.00 C ATOM 0 H ALA A 60 -6.656 8.512 -3.298 1.00 0.00 H new ATOM 0 HA ALA A 60 -9.008 10.122 -3.253 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -9.865 8.375 -4.773 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -8.236 8.915 -5.242 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -8.450 7.363 -4.398 1.00 0.00 H new ATOM 973 N SER A 61 -8.933 7.460 -1.373 1.00 0.00 N ATOM 974 CA SER A 61 -9.622 6.775 -0.288 1.00 0.00 C ATOM 975 C SER A 61 -9.949 7.750 0.843 1.00 0.00 C ATOM 976 O SER A 61 -10.962 7.604 1.522 1.00 0.00 O ATOM 977 CB SER A 61 -8.766 5.621 0.236 1.00 0.00 C ATOM 978 OG SER A 61 -8.470 4.697 -0.798 1.00 0.00 O ATOM 0 H SER A 61 -7.977 7.141 -1.532 1.00 0.00 H new ATOM 0 HA SER A 61 -10.558 6.371 -0.674 1.00 0.00 H new ATOM 0 HB2 SER A 61 -7.839 6.012 0.655 1.00 0.00 H new ATOM 0 HB3 SER A 61 -9.291 5.112 1.044 1.00 0.00 H new ATOM 0 HG SER A 61 -7.889 5.124 -1.461 1.00 0.00 H new ATOM 984 N LEU A 62 -9.098 8.761 1.014 1.00 0.00 N ATOM 985 CA LEU A 62 -9.311 9.790 2.031 1.00 0.00 C ATOM 986 C LEU A 62 -10.578 10.590 1.735 1.00 0.00 C ATOM 987 O LEU A 62 -11.201 11.145 2.638 1.00 0.00 O ATOM 988 CB LEU A 62 -8.107 10.737 2.096 1.00 0.00 C ATOM 989 CG LEU A 62 -6.778 10.087 2.492 1.00 0.00 C ATOM 990 CD1 LEU A 62 -5.637 11.083 2.352 1.00 0.00 C ATOM 991 CD2 LEU A 62 -6.843 9.555 3.916 1.00 0.00 C ATOM 0 H LEU A 62 -8.252 8.890 0.459 1.00 0.00 H new ATOM 0 HA LEU A 62 -9.426 9.292 2.994 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -7.985 11.209 1.121 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -8.330 11.531 2.808 1.00 0.00 H new ATOM 0 HG LEU A 62 -6.594 9.249 1.820 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -4.700 10.605 2.637 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -5.573 11.419 1.317 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -5.820 11.939 3.001 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -5.889 9.097 4.177 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -7.052 10.376 4.602 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -7.635 8.810 3.990 1.00 0.00 H new ATOM 1003 N MET A 63 -10.950 10.645 0.461 1.00 0.00 N ATOM 1004 CA MET A 63 -12.155 11.356 0.043 1.00 0.00 C ATOM 1005 C MET A 63 -13.388 10.477 0.218 1.00 0.00 C ATOM 1006 O MET A 63 -14.516 10.968 0.260 1.00 0.00 O ATOM 1007 CB MET A 63 -12.041 11.797 -1.419 1.00 0.00 C ATOM 1008 CG MET A 63 -10.998 12.875 -1.656 1.00 0.00 C ATOM 1009 SD MET A 63 -10.830 13.304 -3.400 1.00 0.00 S ATOM 1010 CE MET A 63 -9.700 14.689 -3.292 1.00 0.00 C ATOM 0 H MET A 63 -10.435 10.206 -0.302 1.00 0.00 H new ATOM 0 HA MET A 63 -12.258 12.239 0.673 1.00 0.00 H new ATOM 0 HB2 MET A 63 -11.798 10.929 -2.032 1.00 0.00 H new ATOM 0 HB3 MET A 63 -13.011 12.163 -1.755 1.00 0.00 H new ATOM 0 HG2 MET A 63 -11.267 13.767 -1.090 1.00 0.00 H new ATOM 0 HG3 MET A 63 -10.035 12.534 -1.275 1.00 0.00 H new ATOM 0 HE1 MET A 63 -9.495 15.070 -4.292 1.00 0.00 H new ATOM 0 HE2 MET A 63 -10.148 15.478 -2.688 1.00 0.00 H new ATOM 0 HE3 MET A 63 -8.768 14.363 -2.830 1.00 0.00 H new ATOM 1020 N GLY A 64 -13.163 9.176 0.332 1.00 0.00 N ATOM 1021 CA GLY A 64 -14.262 8.243 0.451 1.00 0.00 C ATOM 1022 C GLY A 64 -14.802 7.829 -0.901 1.00 0.00 C ATOM 1023 O GLY A 64 -15.995 7.559 -1.045 1.00 0.00 O ATOM 0 H GLY A 64 -12.236 8.750 0.344 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -13.930 7.359 0.995 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -15.061 8.697 1.037 1.00 0.00 H new ATOM 1027 N ASP A 65 -13.926 7.789 -1.899 1.00 0.00 N ATOM 1028 CA ASP A 65 -14.318 7.378 -3.243 1.00 0.00 C ATOM 1029 C ASP A 65 -13.720 6.025 -3.604 1.00 0.00 C ATOM 1030 O ASP A 65 -13.841 5.564 -4.737 1.00 0.00 O ATOM 1031 CB ASP A 65 -13.906 8.429 -4.277 1.00 0.00 C ATOM 1032 CG ASP A 65 -14.909 9.558 -4.378 1.00 0.00 C ATOM 1033 OD1 ASP A 65 -16.065 9.295 -4.770 1.00 0.00 O ATOM 1034 OD2 ASP A 65 -14.547 10.717 -4.084 1.00 0.00 O ATOM 0 H ASP A 65 -12.941 8.036 -1.803 1.00 0.00 H new ATOM 0 HA ASP A 65 -15.404 7.285 -3.253 1.00 0.00 H new ATOM 0 HB2 ASP A 65 -12.930 8.835 -4.010 1.00 0.00 H new ATOM 0 HB3 ASP A 65 -13.798 7.954 -5.252 1.00 0.00 H new ATOM 1039 N VAL A 66 -13.076 5.395 -2.634 1.00 0.00 N ATOM 1040 CA VAL A 66 -12.492 4.076 -2.828 1.00 0.00 C ATOM 1041 C VAL A 66 -12.870 3.175 -1.659 1.00 0.00 C ATOM 1042 O VAL A 66 -12.849 3.610 -0.508 1.00 0.00 O ATOM 1043 CB VAL A 66 -10.949 4.139 -2.951 1.00 0.00 C ATOM 1044 CG1 VAL A 66 -10.361 2.750 -3.149 1.00 0.00 C ATOM 1045 CG2 VAL A 66 -10.526 5.055 -4.090 1.00 0.00 C ATOM 0 H VAL A 66 -12.944 5.779 -1.698 1.00 0.00 H new ATOM 0 HA VAL A 66 -12.886 3.672 -3.761 1.00 0.00 H new ATOM 0 HB VAL A 66 -10.562 4.549 -2.018 1.00 0.00 H new ATOM 0 HG11 VAL A 66 -9.277 2.822 -3.232 1.00 0.00 H new ATOM 0 HG12 VAL A 66 -10.618 2.121 -2.297 1.00 0.00 H new ATOM 0 HG13 VAL A 66 -10.766 2.310 -4.060 1.00 0.00 H new ATOM 0 HG21 VAL A 66 -9.438 5.080 -4.152 1.00 0.00 H new ATOM 0 HG22 VAL A 66 -10.935 4.681 -5.029 1.00 0.00 H new ATOM 0 HG23 VAL A 66 -10.902 6.062 -3.906 1.00 0.00 H new ATOM 1055 N ALA A 67 -13.242 1.938 -1.957 1.00 0.00 N ATOM 1056 CA ALA A 67 -13.618 0.990 -0.920 1.00 0.00 C ATOM 1057 C ALA A 67 -12.417 0.159 -0.485 1.00 0.00 C ATOM 1058 O ALA A 67 -11.371 0.172 -1.143 1.00 0.00 O ATOM 1059 CB ALA A 67 -14.745 0.092 -1.402 1.00 0.00 C ATOM 0 H ALA A 67 -13.291 1.569 -2.907 1.00 0.00 H new ATOM 0 HA ALA A 67 -13.972 1.552 -0.056 1.00 0.00 H new ATOM 0 HB1 ALA A 67 -15.013 -0.611 -0.613 1.00 0.00 H new ATOM 0 HB2 ALA A 67 -15.613 0.701 -1.655 1.00 0.00 H new ATOM 0 HB3 ALA A 67 -14.419 -0.460 -2.284 1.00 0.00 H new ATOM 1065 N GLY A 68 -12.586 -0.580 0.607 1.00 0.00 N ATOM 1066 CA GLY A 68 -11.486 -1.308 1.213 1.00 0.00 C ATOM 1067 C GLY A 68 -10.819 -2.299 0.278 1.00 0.00 C ATOM 1068 O GLY A 68 -9.621 -2.190 0.007 1.00 0.00 O ATOM 0 H GLY A 68 -13.479 -0.688 1.089 1.00 0.00 H new ATOM 0 HA2 GLY A 68 -10.740 -0.595 1.564 1.00 0.00 H new ATOM 0 HA3 GLY A 68 -11.854 -1.841 2.090 1.00 0.00 H new ATOM 1072 N GLU A 69 -11.587 -3.253 -0.229 1.00 0.00 N ATOM 1073 CA GLU A 69 -11.034 -4.311 -1.067 1.00 0.00 C ATOM 1074 C GLU A 69 -10.574 -3.757 -2.412 1.00 0.00 C ATOM 1075 O GLU A 69 -9.663 -4.303 -3.038 1.00 0.00 O ATOM 1076 CB GLU A 69 -12.063 -5.425 -1.277 1.00 0.00 C ATOM 1077 CG GLU A 69 -12.509 -6.100 0.013 1.00 0.00 C ATOM 1078 CD GLU A 69 -11.399 -6.881 0.691 1.00 0.00 C ATOM 1079 OE1 GLU A 69 -11.227 -8.077 0.371 1.00 0.00 O ATOM 1080 OE2 GLU A 69 -10.705 -6.312 1.557 1.00 0.00 O ATOM 0 H GLU A 69 -12.593 -3.317 -0.076 1.00 0.00 H new ATOM 0 HA GLU A 69 -10.168 -4.728 -0.554 1.00 0.00 H new ATOM 0 HB2 GLU A 69 -12.937 -5.010 -1.780 1.00 0.00 H new ATOM 0 HB3 GLU A 69 -11.640 -6.177 -1.942 1.00 0.00 H new ATOM 0 HG2 GLU A 69 -12.885 -5.343 0.701 1.00 0.00 H new ATOM 0 HG3 GLU A 69 -13.338 -6.773 -0.204 1.00 0.00 H new ATOM 1087 N ILE A 70 -11.191 -2.662 -2.845 1.00 0.00 N ATOM 1088 CA ILE A 70 -10.807 -2.008 -4.093 1.00 0.00 C ATOM 1089 C ILE A 70 -9.369 -1.501 -4.007 1.00 0.00 C ATOM 1090 O ILE A 70 -8.517 -1.867 -4.825 1.00 0.00 O ATOM 1091 CB ILE A 70 -11.750 -0.831 -4.431 1.00 0.00 C ATOM 1092 CG1 ILE A 70 -13.189 -1.334 -4.583 1.00 0.00 C ATOM 1093 CG2 ILE A 70 -11.291 -0.126 -5.701 1.00 0.00 C ATOM 1094 CD1 ILE A 70 -14.185 -0.243 -4.923 1.00 0.00 C ATOM 0 H ILE A 70 -11.959 -2.208 -2.351 1.00 0.00 H new ATOM 0 HA ILE A 70 -10.886 -2.750 -4.888 1.00 0.00 H new ATOM 0 HB ILE A 70 -11.718 -0.112 -3.612 1.00 0.00 H new ATOM 0 HG12 ILE A 70 -13.218 -2.095 -5.363 1.00 0.00 H new ATOM 0 HG13 ILE A 70 -13.495 -1.817 -3.655 1.00 0.00 H new ATOM 0 HG21 ILE A 70 -11.967 0.700 -5.923 1.00 0.00 H new ATOM 0 HG22 ILE A 70 -10.281 0.260 -5.559 1.00 0.00 H new ATOM 0 HG23 ILE A 70 -11.296 -0.832 -6.531 1.00 0.00 H new ATOM 0 HD11 ILE A 70 -15.181 -0.676 -5.015 1.00 0.00 H new ATOM 0 HD12 ILE A 70 -14.186 0.508 -4.133 1.00 0.00 H new ATOM 0 HD13 ILE A 70 -13.904 0.225 -5.867 1.00 0.00 H new ATOM 1106 N ALA A 71 -9.098 -0.677 -2.998 1.00 0.00 N ATOM 1107 CA ALA A 71 -7.754 -0.161 -2.770 1.00 0.00 C ATOM 1108 C ALA A 71 -6.802 -1.299 -2.432 1.00 0.00 C ATOM 1109 O ALA A 71 -5.649 -1.304 -2.851 1.00 0.00 O ATOM 1110 CB ALA A 71 -7.759 0.871 -1.652 1.00 0.00 C ATOM 0 H ALA A 71 -9.793 -0.353 -2.325 1.00 0.00 H new ATOM 0 HA ALA A 71 -7.412 0.323 -3.685 1.00 0.00 H new ATOM 0 HB1 ALA A 71 -6.747 1.244 -1.497 1.00 0.00 H new ATOM 0 HB2 ALA A 71 -8.413 1.699 -1.924 1.00 0.00 H new ATOM 0 HB3 ALA A 71 -8.120 0.410 -0.733 1.00 0.00 H new ATOM 1116 N ARG A 72 -7.313 -2.270 -1.688 1.00 0.00 N ATOM 1117 CA ARG A 72 -6.542 -3.438 -1.278 1.00 0.00 C ATOM 1118 C ARG A 72 -5.993 -4.192 -2.485 1.00 0.00 C ATOM 1119 O ARG A 72 -4.800 -4.481 -2.554 1.00 0.00 O ATOM 1120 CB ARG A 72 -7.434 -4.358 -0.448 1.00 0.00 C ATOM 1121 CG ARG A 72 -6.765 -5.629 0.040 1.00 0.00 C ATOM 1122 CD ARG A 72 -7.767 -6.489 0.783 1.00 0.00 C ATOM 1123 NE ARG A 72 -7.187 -7.715 1.315 1.00 0.00 N ATOM 1124 CZ ARG A 72 -7.793 -8.468 2.227 1.00 0.00 C ATOM 1125 NH1 ARG A 72 -8.996 -8.131 2.674 1.00 0.00 N ATOM 1126 NH2 ARG A 72 -7.216 -9.573 2.669 1.00 0.00 N ATOM 0 H ARG A 72 -8.276 -2.271 -1.350 1.00 0.00 H new ATOM 0 HA ARG A 72 -5.693 -3.104 -0.682 1.00 0.00 H new ATOM 0 HB2 ARG A 72 -7.799 -3.803 0.416 1.00 0.00 H new ATOM 0 HB3 ARG A 72 -8.305 -4.630 -1.044 1.00 0.00 H new ATOM 0 HG2 ARG A 72 -6.355 -6.182 -0.805 1.00 0.00 H new ATOM 0 HG3 ARG A 72 -5.929 -5.382 0.695 1.00 0.00 H new ATOM 0 HD2 ARG A 72 -8.195 -5.912 1.603 1.00 0.00 H new ATOM 0 HD3 ARG A 72 -8.586 -6.744 0.111 1.00 0.00 H new ATOM 0 HE ARG A 72 -6.273 -8.009 0.971 1.00 0.00 H new ATOM 0 HH11 ARG A 72 -9.456 -7.293 2.318 1.00 0.00 H new ATOM 0 HH12 ARG A 72 -9.460 -8.710 3.374 1.00 0.00 H new ATOM 0 HH21 ARG A 72 -6.302 -9.850 2.310 1.00 0.00 H new ATOM 0 HH22 ARG A 72 -7.685 -10.148 3.369 1.00 0.00 H new ATOM 1140 N THR A 73 -6.866 -4.490 -3.439 1.00 0.00 N ATOM 1141 CA THR A 73 -6.475 -5.231 -4.634 1.00 0.00 C ATOM 1142 C THR A 73 -5.418 -4.462 -5.427 1.00 0.00 C ATOM 1143 O THR A 73 -4.431 -5.035 -5.892 1.00 0.00 O ATOM 1144 CB THR A 73 -7.697 -5.515 -5.535 1.00 0.00 C ATOM 1145 OG1 THR A 73 -8.739 -6.132 -4.763 1.00 0.00 O ATOM 1146 CG2 THR A 73 -7.323 -6.425 -6.698 1.00 0.00 C ATOM 0 H THR A 73 -7.852 -4.230 -3.409 1.00 0.00 H new ATOM 0 HA THR A 73 -6.052 -6.181 -4.308 1.00 0.00 H new ATOM 0 HB THR A 73 -8.048 -4.565 -5.938 1.00 0.00 H new ATOM 0 HG1 THR A 73 -9.254 -5.441 -4.297 1.00 0.00 H new ATOM 0 HG21 THR A 73 -8.203 -6.607 -7.315 1.00 0.00 H new ATOM 0 HG22 THR A 73 -6.550 -5.947 -7.300 1.00 0.00 H new ATOM 0 HG23 THR A 73 -6.948 -7.373 -6.312 1.00 0.00 H new ATOM 1154 N ALA A 74 -5.612 -3.153 -5.548 1.00 0.00 N ATOM 1155 CA ALA A 74 -4.680 -2.312 -6.287 1.00 0.00 C ATOM 1156 C ALA A 74 -3.367 -2.154 -5.525 1.00 0.00 C ATOM 1157 O ALA A 74 -2.299 -2.033 -6.123 1.00 0.00 O ATOM 1158 CB ALA A 74 -5.305 -0.957 -6.566 1.00 0.00 C ATOM 0 H ALA A 74 -6.404 -2.653 -5.145 1.00 0.00 H new ATOM 0 HA ALA A 74 -4.459 -2.796 -7.238 1.00 0.00 H new ATOM 0 HB1 ALA A 74 -4.599 -0.337 -7.119 1.00 0.00 H new ATOM 0 HB2 ALA A 74 -6.212 -1.089 -7.157 1.00 0.00 H new ATOM 0 HB3 ALA A 74 -5.554 -0.470 -5.623 1.00 0.00 H new ATOM 1164 N PHE A 75 -3.455 -2.169 -4.201 1.00 0.00 N ATOM 1165 CA PHE A 75 -2.276 -2.080 -3.350 1.00 0.00 C ATOM 1166 C PHE A 75 -1.401 -3.314 -3.553 1.00 0.00 C ATOM 1167 O PHE A 75 -0.172 -3.229 -3.546 1.00 0.00 O ATOM 1168 CB PHE A 75 -2.698 -1.958 -1.884 1.00 0.00 C ATOM 1169 CG PHE A 75 -1.645 -1.372 -0.988 1.00 0.00 C ATOM 1170 CD1 PHE A 75 -1.559 -0.001 -0.815 1.00 0.00 C ATOM 1171 CD2 PHE A 75 -0.749 -2.185 -0.315 1.00 0.00 C ATOM 1172 CE1 PHE A 75 -0.599 0.549 0.010 1.00 0.00 C ATOM 1173 CE2 PHE A 75 0.215 -1.640 0.513 1.00 0.00 C ATOM 1174 CZ PHE A 75 0.289 -0.272 0.676 1.00 0.00 C ATOM 0 H PHE A 75 -4.336 -2.242 -3.691 1.00 0.00 H new ATOM 0 HA PHE A 75 -1.702 -1.194 -3.620 1.00 0.00 H new ATOM 0 HB2 PHE A 75 -3.594 -1.340 -1.826 1.00 0.00 H new ATOM 0 HB3 PHE A 75 -2.967 -2.946 -1.511 1.00 0.00 H new ATOM 0 HD1 PHE A 75 -2.252 0.646 -1.332 1.00 0.00 H new ATOM 0 HD2 PHE A 75 -0.804 -3.257 -0.438 1.00 0.00 H new ATOM 0 HE1 PHE A 75 -0.542 1.620 0.134 1.00 0.00 H new ATOM 0 HE2 PHE A 75 0.909 -2.285 1.032 1.00 0.00 H new ATOM 0 HZ PHE A 75 1.040 0.156 1.323 1.00 0.00 H new ATOM 1184 N VAL A 76 -2.049 -4.458 -3.751 1.00 0.00 N ATOM 1185 CA VAL A 76 -1.347 -5.701 -4.042 1.00 0.00 C ATOM 1186 C VAL A 76 -0.653 -5.611 -5.400 1.00 0.00 C ATOM 1187 O VAL A 76 0.457 -6.111 -5.573 1.00 0.00 O ATOM 1188 CB VAL A 76 -2.308 -6.913 -4.025 1.00 0.00 C ATOM 1189 CG1 VAL A 76 -1.576 -8.198 -4.381 1.00 0.00 C ATOM 1190 CG2 VAL A 76 -2.971 -7.049 -2.664 1.00 0.00 C ATOM 0 H VAL A 76 -3.064 -4.549 -3.715 1.00 0.00 H new ATOM 0 HA VAL A 76 -0.600 -5.849 -3.262 1.00 0.00 H new ATOM 0 HB VAL A 76 -3.078 -6.739 -4.777 1.00 0.00 H new ATOM 0 HG11 VAL A 76 -2.276 -9.033 -4.361 1.00 0.00 H new ATOM 0 HG12 VAL A 76 -1.147 -8.108 -5.379 1.00 0.00 H new ATOM 0 HG13 VAL A 76 -0.779 -8.375 -3.658 1.00 0.00 H new ATOM 0 HG21 VAL A 76 -3.643 -7.907 -2.671 1.00 0.00 H new ATOM 0 HG22 VAL A 76 -2.207 -7.193 -1.900 1.00 0.00 H new ATOM 0 HG23 VAL A 76 -3.539 -6.145 -2.444 1.00 0.00 H new ATOM 1200 N ALA A 77 -1.303 -4.950 -6.352 1.00 0.00 N ATOM 1201 CA ALA A 77 -0.725 -4.747 -7.677 1.00 0.00 C ATOM 1202 C ALA A 77 0.529 -3.880 -7.594 1.00 0.00 C ATOM 1203 O ALA A 77 1.501 -4.105 -8.316 1.00 0.00 O ATOM 1204 CB ALA A 77 -1.746 -4.120 -8.615 1.00 0.00 C ATOM 0 H ALA A 77 -2.231 -4.545 -6.231 1.00 0.00 H new ATOM 0 HA ALA A 77 -0.441 -5.720 -8.077 1.00 0.00 H new ATOM 0 HB1 ALA A 77 -1.297 -3.976 -9.598 1.00 0.00 H new ATOM 0 HB2 ALA A 77 -2.611 -4.778 -8.704 1.00 0.00 H new ATOM 0 HB3 ALA A 77 -2.063 -3.156 -8.216 1.00 0.00 H new ATOM 1210 N ALA A 78 0.505 -2.896 -6.704 1.00 0.00 N ATOM 1211 CA ALA A 78 1.666 -2.046 -6.474 1.00 0.00 C ATOM 1212 C ALA A 78 2.766 -2.830 -5.765 1.00 0.00 C ATOM 1213 O ALA A 78 3.946 -2.711 -6.096 1.00 0.00 O ATOM 1214 CB ALA A 78 1.274 -0.825 -5.660 1.00 0.00 C ATOM 0 H ALA A 78 -0.306 -2.667 -6.129 1.00 0.00 H new ATOM 0 HA ALA A 78 2.048 -1.710 -7.438 1.00 0.00 H new ATOM 0 HB1 ALA A 78 2.152 -0.200 -5.496 1.00 0.00 H new ATOM 0 HB2 ALA A 78 0.518 -0.255 -6.200 1.00 0.00 H new ATOM 0 HB3 ALA A 78 0.871 -1.143 -4.699 1.00 0.00 H new ATOM 1220 N SER A 79 2.364 -3.643 -4.795 1.00 0.00 N ATOM 1221 CA SER A 79 3.296 -4.498 -4.070 1.00 0.00 C ATOM 1222 C SER A 79 3.898 -5.543 -5.010 1.00 0.00 C ATOM 1223 O SER A 79 5.006 -6.035 -4.792 1.00 0.00 O ATOM 1224 CB SER A 79 2.580 -5.177 -2.897 1.00 0.00 C ATOM 1225 OG SER A 79 3.483 -5.928 -2.107 1.00 0.00 O ATOM 0 H SER A 79 1.394 -3.728 -4.491 1.00 0.00 H new ATOM 0 HA SER A 79 4.106 -3.884 -3.676 1.00 0.00 H new ATOM 0 HB2 SER A 79 2.094 -4.422 -2.279 1.00 0.00 H new ATOM 0 HB3 SER A 79 1.795 -5.831 -3.277 1.00 0.00 H new ATOM 0 HG SER A 79 2.998 -6.348 -1.366 1.00 0.00 H new ATOM 1231 N ARG A 80 3.157 -5.865 -6.064 1.00 0.00 N ATOM 1232 CA ARG A 80 3.615 -6.792 -7.089 1.00 0.00 C ATOM 1233 C ARG A 80 4.849 -6.244 -7.800 1.00 0.00 C ATOM 1234 O ARG A 80 5.812 -6.974 -8.036 1.00 0.00 O ATOM 1235 CB ARG A 80 2.483 -7.059 -8.085 1.00 0.00 C ATOM 1236 CG ARG A 80 2.902 -7.831 -9.324 1.00 0.00 C ATOM 1237 CD ARG A 80 1.707 -8.110 -10.218 1.00 0.00 C ATOM 1238 NE ARG A 80 2.105 -8.585 -11.539 1.00 0.00 N ATOM 1239 CZ ARG A 80 1.331 -9.326 -12.331 1.00 0.00 C ATOM 1240 NH1 ARG A 80 0.138 -9.730 -11.907 1.00 0.00 N ATOM 1241 NH2 ARG A 80 1.750 -9.665 -13.543 1.00 0.00 N ATOM 0 H ARG A 80 2.223 -5.491 -6.231 1.00 0.00 H new ATOM 0 HA ARG A 80 3.896 -7.733 -6.617 1.00 0.00 H new ATOM 0 HB2 ARG A 80 1.693 -7.613 -7.578 1.00 0.00 H new ATOM 0 HB3 ARG A 80 2.056 -6.105 -8.394 1.00 0.00 H new ATOM 0 HG2 ARG A 80 3.650 -7.262 -9.877 1.00 0.00 H new ATOM 0 HG3 ARG A 80 3.369 -8.771 -9.031 1.00 0.00 H new ATOM 0 HD2 ARG A 80 1.067 -8.854 -9.744 1.00 0.00 H new ATOM 0 HD3 ARG A 80 1.115 -7.201 -10.324 1.00 0.00 H new ATOM 0 HE ARG A 80 3.034 -8.334 -11.877 1.00 0.00 H new ATOM 0 HH11 ARG A 80 -0.186 -9.473 -10.975 1.00 0.00 H new ATOM 0 HH12 ARG A 80 -0.454 -10.297 -12.514 1.00 0.00 H new ATOM 0 HH21 ARG A 80 2.666 -9.358 -13.870 1.00 0.00 H new ATOM 0 HH22 ARG A 80 1.156 -10.232 -14.148 1.00 0.00 H new ATOM 1255 N GLN A 81 4.825 -4.952 -8.110 1.00 0.00 N ATOM 1256 CA GLN A 81 5.962 -4.289 -8.742 1.00 0.00 C ATOM 1257 C GLN A 81 7.165 -4.307 -7.804 1.00 0.00 C ATOM 1258 O GLN A 81 8.299 -4.529 -8.227 1.00 0.00 O ATOM 1259 CB GLN A 81 5.592 -2.850 -9.122 1.00 0.00 C ATOM 1260 CG GLN A 81 6.747 -2.043 -9.700 1.00 0.00 C ATOM 1261 CD GLN A 81 6.305 -0.696 -10.239 1.00 0.00 C ATOM 1262 OE1 GLN A 81 6.272 0.302 -9.515 1.00 0.00 O ATOM 1263 NE2 GLN A 81 5.964 -0.659 -11.517 1.00 0.00 N ATOM 0 H GLN A 81 4.028 -4.341 -7.933 1.00 0.00 H new ATOM 0 HA GLN A 81 6.225 -4.827 -9.653 1.00 0.00 H new ATOM 0 HB2 GLN A 81 4.780 -2.875 -9.849 1.00 0.00 H new ATOM 0 HB3 GLN A 81 5.212 -2.338 -8.238 1.00 0.00 H new ATOM 0 HG2 GLN A 81 7.502 -1.891 -8.928 1.00 0.00 H new ATOM 0 HG3 GLN A 81 7.219 -2.613 -10.500 1.00 0.00 H new ATOM 0 HE21 GLN A 81 6.006 -1.508 -12.081 1.00 0.00 H new ATOM 0 HE22 GLN A 81 5.660 0.219 -11.938 1.00 0.00 H new ATOM 1272 N ALA A 82 6.895 -4.111 -6.519 1.00 0.00 N ATOM 1273 CA ALA A 82 7.935 -4.126 -5.498 1.00 0.00 C ATOM 1274 C ALA A 82 8.398 -5.549 -5.198 1.00 0.00 C ATOM 1275 O ALA A 82 9.424 -5.753 -4.546 1.00 0.00 O ATOM 1276 CB ALA A 82 7.422 -3.470 -4.227 1.00 0.00 C ATOM 0 H ALA A 82 5.957 -3.939 -6.158 1.00 0.00 H new ATOM 0 HA ALA A 82 8.789 -3.566 -5.878 1.00 0.00 H new ATOM 0 HB1 ALA A 82 8.205 -3.485 -3.468 1.00 0.00 H new ATOM 0 HB2 ALA A 82 7.141 -2.438 -4.438 1.00 0.00 H new ATOM 0 HB3 ALA A 82 6.552 -4.016 -3.862 1.00 0.00 H new ATOM 1282 N HIS A 83 7.623 -6.525 -5.675 1.00 0.00 N ATOM 1283 CA HIS A 83 7.882 -7.946 -5.421 1.00 0.00 C ATOM 1284 C HIS A 83 7.797 -8.236 -3.922 1.00 0.00 C ATOM 1285 O HIS A 83 8.420 -9.169 -3.418 1.00 0.00 O ATOM 1286 CB HIS A 83 9.258 -8.374 -5.960 1.00 0.00 C ATOM 1287 CG HIS A 83 9.485 -8.059 -7.410 1.00 0.00 C ATOM 1288 ND1 HIS A 83 10.684 -7.584 -7.890 1.00 0.00 N ATOM 1289 CD2 HIS A 83 8.666 -8.153 -8.483 1.00 0.00 C ATOM 1290 CE1 HIS A 83 10.593 -7.394 -9.191 1.00 0.00 C ATOM 1291 NE2 HIS A 83 9.379 -7.732 -9.578 1.00 0.00 N ATOM 0 H HIS A 83 6.797 -6.354 -6.249 1.00 0.00 H new ATOM 0 HA HIS A 83 7.120 -8.522 -5.946 1.00 0.00 H new ATOM 0 HB2 HIS A 83 10.033 -7.885 -5.370 1.00 0.00 H new ATOM 0 HB3 HIS A 83 9.374 -9.448 -5.812 1.00 0.00 H new ATOM 0 HD2 HIS A 83 7.642 -8.496 -8.479 1.00 0.00 H new ATOM 0 HE1 HIS A 83 11.380 -7.024 -9.832 1.00 0.00 H new ATOM 0 HE2 HIS A 83 9.027 -7.688 -10.534 1.00 0.00 H new ATOM 1300 N CYS A 84 6.995 -7.443 -3.225 1.00 0.00 N ATOM 1301 CA CYS A 84 6.867 -7.544 -1.776 1.00 0.00 C ATOM 1302 C CYS A 84 5.535 -8.205 -1.427 1.00 0.00 C ATOM 1303 O CYS A 84 4.955 -7.963 -0.367 1.00 0.00 O ATOM 1304 CB CYS A 84 6.957 -6.142 -1.160 1.00 0.00 C ATOM 1305 SG CYS A 84 7.322 -6.110 0.612 1.00 0.00 S ATOM 0 H CYS A 84 6.417 -6.715 -3.644 1.00 0.00 H new ATOM 0 HA CYS A 84 7.673 -8.156 -1.372 1.00 0.00 H new ATOM 0 HB2 CYS A 84 7.729 -5.579 -1.685 1.00 0.00 H new ATOM 0 HB3 CYS A 84 6.013 -5.625 -1.331 1.00 0.00 H new ATOM 0 HG CYS A 84 6.871 -7.195 1.168 1.00 0.00 H new ATOM 1311 N LEU A 85 5.076 -9.058 -2.336 1.00 0.00 N ATOM 1312 CA LEU A 85 3.778 -9.709 -2.218 1.00 0.00 C ATOM 1313 C LEU A 85 3.684 -10.575 -0.967 1.00 0.00 C ATOM 1314 O LEU A 85 4.633 -11.269 -0.600 1.00 0.00 O ATOM 1315 CB LEU A 85 3.507 -10.569 -3.454 1.00 0.00 C ATOM 1316 CG LEU A 85 3.334 -9.795 -4.761 1.00 0.00 C ATOM 1317 CD1 LEU A 85 3.215 -10.752 -5.939 1.00 0.00 C ATOM 1318 CD2 LEU A 85 2.110 -8.898 -4.679 1.00 0.00 C ATOM 0 H LEU A 85 5.594 -9.317 -3.176 1.00 0.00 H new ATOM 0 HA LEU A 85 3.027 -8.923 -2.139 1.00 0.00 H new ATOM 0 HB2 LEU A 85 4.330 -11.274 -3.574 1.00 0.00 H new ATOM 0 HB3 LEU A 85 2.607 -11.157 -3.277 1.00 0.00 H new ATOM 0 HG LEU A 85 4.215 -9.172 -4.915 1.00 0.00 H new ATOM 0 HD11 LEU A 85 3.093 -10.182 -6.860 1.00 0.00 H new ATOM 0 HD12 LEU A 85 4.117 -11.360 -6.006 1.00 0.00 H new ATOM 0 HD13 LEU A 85 2.350 -11.400 -5.796 1.00 0.00 H new ATOM 0 HD21 LEU A 85 1.996 -8.351 -5.615 1.00 0.00 H new ATOM 0 HD22 LEU A 85 1.223 -9.507 -4.505 1.00 0.00 H new ATOM 0 HD23 LEU A 85 2.231 -8.191 -3.858 1.00 0.00 H new ATOM 1330 N MET A 86 2.528 -10.521 -0.320 1.00 0.00 N ATOM 1331 CA MET A 86 2.255 -11.360 0.835 1.00 0.00 C ATOM 1332 C MET A 86 2.124 -12.817 0.412 1.00 0.00 C ATOM 1333 O MET A 86 1.325 -13.144 -0.465 1.00 0.00 O ATOM 1334 CB MET A 86 0.964 -10.911 1.525 1.00 0.00 C ATOM 1335 CG MET A 86 0.496 -11.861 2.620 1.00 0.00 C ATOM 1336 SD MET A 86 -1.126 -11.427 3.275 1.00 0.00 S ATOM 1337 CE MET A 86 -1.396 -12.771 4.430 1.00 0.00 C ATOM 0 H MET A 86 1.761 -9.900 -0.579 1.00 0.00 H new ATOM 0 HA MET A 86 3.087 -11.263 1.533 1.00 0.00 H new ATOM 0 HB2 MET A 86 1.117 -9.921 1.955 1.00 0.00 H new ATOM 0 HB3 MET A 86 0.177 -10.815 0.777 1.00 0.00 H new ATOM 0 HG2 MET A 86 0.463 -12.876 2.224 1.00 0.00 H new ATOM 0 HG3 MET A 86 1.223 -11.859 3.432 1.00 0.00 H new ATOM 0 HE1 MET A 86 -2.363 -12.643 4.917 1.00 0.00 H new ATOM 0 HE2 MET A 86 -1.382 -13.720 3.894 1.00 0.00 H new ATOM 0 HE3 MET A 86 -0.607 -12.768 5.182 1.00 0.00 H new