USER MOD reduce.3.24.130724 H: found=0, std=0, add=618, rem=0, adj=23 USER MOD reduce.3.24.130724 removed 616 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 26 CYS SG : rot 49:sc= -2.35 USER MOD Set 1.2: A 71 HIS : no HE2:sc= -1.57 K(o=-3.9,f=-3.1) USER MOD Set 2.1: A 70 THR OG1 : rot 120:sc= 1.35 USER MOD Set 2.2: A 73 SER OG : rot 132:sc= 1.6 USER MOD Set 3.1: A 30 CYS SG : rot -174:sc= 0.386 USER MOD Set 3.2: A 42 MET CE :methyl 161:sc= -1.25 (180deg=-2.42) USER MOD Set 4.1: A 25 ASN : amide:sc= -2.06! K(o=-2!,f=-1.1) USER MOD Set 4.2: A 27 THR OG1 : rot 134:sc= 0.0799 USER MOD Single : A 19 ASN : amide:sc= -3.36! C(o=-3.4!,f=-4.5!) USER MOD Single : A 20 GLN : amide:sc= 0 K(o=0,f=-1.3) USER MOD Single : A 21 SER OG : rot -127:sc= 0.766 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 TYR OH : rot 161:sc= -1.04 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 GLN : amide:sc= -0.167 K(o=-0.17,f=-1.8!) USER MOD Single : A 44 GLN : amide:sc= 0 X(o=0,f=-0.19) USER MOD Single : A 45 THR OG1 : rot 81:sc= 0.398 USER MOD Single : A 47 SER OG : rot 180:sc= -0.0814 USER MOD Single : A 51 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 53 MET CE :methyl -131:sc= -0.544 (180deg=-3.24!) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 TYR OH : rot -66:sc= 0.449 USER MOD Single : A 64 SER OG : rot -110:sc= -0.443 USER MOD Single : A 69 SER OG : rot -43:sc= 0.0335 USER MOD Single : A 76 HIS : no HD1:sc= 0 X(o=0,f=-0.036) USER MOD Single : A 80 SER OG : rot 180:sc= 0 USER MOD Single : A 82 ASN : amide:sc= -0.126 X(o=-0.13,f=-0.16) USER MOD Single : A 84 THR OG1 : rot -73:sc= -0.133 USER MOD Single : A 85 THR OG1 : rot 180:sc= 0 USER MOD Single : A 89 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 92 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 93 CYS SG : rot -111:sc= -3.21 USER MOD Single : A 94 TYR OH : rot 30:sc= -0.751 USER MOD ----------------------------------------------------------------- ATOM 176 N PHE A 14 -12.216 1.833 11.399 1.00 0.00 N ATOM 177 CA PHE A 14 -12.105 3.189 10.876 1.00 0.00 C ATOM 178 C PHE A 14 -12.178 4.215 12.004 1.00 0.00 C ATOM 179 O PHE A 14 -11.359 5.131 12.077 1.00 0.00 O ATOM 180 CB PHE A 14 -13.215 3.458 9.857 1.00 0.00 C ATOM 181 CG PHE A 14 -13.349 4.907 9.484 1.00 0.00 C ATOM 182 CD1 PHE A 14 -12.607 5.439 8.442 1.00 0.00 C ATOM 183 CD2 PHE A 14 -14.217 5.736 10.175 1.00 0.00 C ATOM 184 CE1 PHE A 14 -12.728 6.772 8.098 1.00 0.00 C ATOM 185 CE2 PHE A 14 -14.344 7.069 9.835 1.00 0.00 C ATOM 186 CZ PHE A 14 -13.598 7.588 8.793 1.00 0.00 C ATOM 0 HA PHE A 14 -11.137 3.283 10.384 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -13.019 2.876 8.956 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -14.163 3.107 10.264 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -11.927 4.805 7.893 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -14.802 5.335 10.990 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -12.142 7.175 7.285 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -15.025 7.704 10.382 1.00 0.00 H new ATOM 0 HZ PHE A 14 -13.696 8.629 8.523 1.00 0.00 H new ATOM 196 N GLU A 15 -13.163 4.053 12.881 1.00 0.00 N ATOM 197 CA GLU A 15 -13.342 4.965 14.005 1.00 0.00 C ATOM 198 C GLU A 15 -12.031 5.164 14.759 1.00 0.00 C ATOM 199 O GLU A 15 -11.773 6.236 15.306 1.00 0.00 O ATOM 200 CB GLU A 15 -14.416 4.432 14.956 1.00 0.00 C ATOM 201 CG GLU A 15 -15.830 4.815 14.554 1.00 0.00 C ATOM 202 CD GLU A 15 -16.724 5.081 15.750 1.00 0.00 C ATOM 203 OE1 GLU A 15 -16.613 6.174 16.343 1.00 0.00 O ATOM 204 OE2 GLU A 15 -17.535 4.195 16.092 1.00 0.00 O ATOM 0 H GLU A 15 -13.849 3.300 12.835 1.00 0.00 H new ATOM 0 HA GLU A 15 -13.663 5.929 13.610 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -14.342 3.345 15.001 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -14.219 4.807 15.960 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -15.797 5.704 13.925 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -16.262 4.015 13.953 1.00 0.00 H new ATOM 211 N ASP A 16 -11.208 4.121 14.786 1.00 0.00 N ATOM 212 CA ASP A 16 -9.922 4.180 15.473 1.00 0.00 C ATOM 213 C ASP A 16 -8.844 4.758 14.561 1.00 0.00 C ATOM 214 O ASP A 16 -8.076 5.631 14.966 1.00 0.00 O ATOM 215 CB ASP A 16 -9.511 2.786 15.950 1.00 0.00 C ATOM 216 CG ASP A 16 -8.667 2.830 17.209 1.00 0.00 C ATOM 217 OD1 ASP A 16 -8.061 3.887 17.479 1.00 0.00 O ATOM 218 OD2 ASP A 16 -8.615 1.807 17.924 1.00 0.00 O ATOM 0 H ASP A 16 -11.408 3.225 14.341 1.00 0.00 H new ATOM 0 HA ASP A 16 -10.029 4.835 16.338 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -10.405 2.191 16.136 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -8.953 2.285 15.159 1.00 0.00 H new ATOM 223 N VAL A 17 -8.793 4.264 13.327 1.00 0.00 N ATOM 224 CA VAL A 17 -7.810 4.731 12.358 1.00 0.00 C ATOM 225 C VAL A 17 -7.955 6.227 12.104 1.00 0.00 C ATOM 226 O VAL A 17 -6.988 6.906 11.759 1.00 0.00 O ATOM 227 CB VAL A 17 -7.940 3.980 11.020 1.00 0.00 C ATOM 228 CG1 VAL A 17 -7.072 4.632 9.955 1.00 0.00 C ATOM 229 CG2 VAL A 17 -7.572 2.514 11.195 1.00 0.00 C ATOM 0 H VAL A 17 -9.421 3.541 12.976 1.00 0.00 H new ATOM 0 HA VAL A 17 -6.827 4.532 12.784 1.00 0.00 H new ATOM 0 HB VAL A 17 -8.978 4.034 10.692 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -7.177 4.088 9.017 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -7.387 5.666 9.812 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -6.029 4.611 10.272 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -7.669 1.998 10.240 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -6.543 2.437 11.546 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -8.240 2.056 11.925 1.00 0.00 H new ATOM 239 N VAL A 18 -9.171 6.736 12.278 1.00 0.00 N ATOM 240 CA VAL A 18 -9.444 8.152 12.069 1.00 0.00 C ATOM 241 C VAL A 18 -9.172 8.957 13.336 1.00 0.00 C ATOM 242 O VAL A 18 -9.908 9.888 13.662 1.00 0.00 O ATOM 243 CB VAL A 18 -10.902 8.385 11.631 1.00 0.00 C ATOM 244 CG1 VAL A 18 -11.857 8.101 12.780 1.00 0.00 C ATOM 245 CG2 VAL A 18 -11.084 9.804 11.114 1.00 0.00 C ATOM 0 H VAL A 18 -9.983 6.188 12.563 1.00 0.00 H new ATOM 0 HA VAL A 18 -8.776 8.489 11.276 1.00 0.00 H new ATOM 0 HB VAL A 18 -11.133 7.695 10.819 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -12.882 8.271 12.451 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -11.745 7.065 13.098 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -11.629 8.764 13.615 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -12.120 9.950 10.809 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -10.834 10.513 11.903 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -10.428 9.967 10.259 1.00 0.00 H new ATOM 255 N ASN A 19 -8.109 8.591 14.046 1.00 0.00 N ATOM 256 CA ASN A 19 -7.739 9.279 15.277 1.00 0.00 C ATOM 257 C ASN A 19 -6.318 8.915 15.698 1.00 0.00 C ATOM 258 O ASN A 19 -5.591 9.745 16.242 1.00 0.00 O ATOM 259 CB ASN A 19 -8.720 8.927 16.397 1.00 0.00 C ATOM 260 CG ASN A 19 -8.200 7.823 17.296 1.00 0.00 C ATOM 261 OD1 ASN A 19 -7.159 7.969 17.938 1.00 0.00 O ATOM 262 ND2 ASN A 19 -8.923 6.710 17.347 1.00 0.00 N ATOM 0 H ASN A 19 -7.489 7.822 13.790 1.00 0.00 H new ATOM 0 HA ASN A 19 -7.780 10.352 15.090 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -8.918 9.816 16.996 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -9.670 8.619 15.960 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -8.622 5.933 17.935 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -9.779 6.632 16.798 1.00 0.00 H new ATOM 269 N GLN A 20 -5.932 7.669 15.441 1.00 0.00 N ATOM 270 CA GLN A 20 -4.598 7.196 15.793 1.00 0.00 C ATOM 271 C GLN A 20 -3.568 8.309 15.640 1.00 0.00 C ATOM 272 O GLN A 20 -2.776 8.565 16.548 1.00 0.00 O ATOM 273 CB GLN A 20 -4.210 6.002 14.919 1.00 0.00 C ATOM 274 CG GLN A 20 -4.799 4.683 15.393 1.00 0.00 C ATOM 275 CD GLN A 20 -4.162 3.485 14.719 1.00 0.00 C ATOM 276 OE1 GLN A 20 -3.355 3.630 13.801 1.00 0.00 O ATOM 277 NE2 GLN A 20 -4.523 2.290 15.172 1.00 0.00 N ATOM 0 H GLN A 20 -6.523 6.970 14.991 1.00 0.00 H new ATOM 0 HA GLN A 20 -4.615 6.883 16.837 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -4.537 6.190 13.896 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -3.124 5.917 14.896 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -4.671 4.599 16.472 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -5.871 4.677 15.198 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -5.196 2.216 15.935 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -4.128 1.446 14.757 1.00 0.00 H new ATOM 286 N SER A 21 -3.583 8.969 14.487 1.00 0.00 N ATOM 287 CA SER A 21 -2.646 10.054 14.215 1.00 0.00 C ATOM 288 C SER A 21 -3.360 11.402 14.218 1.00 0.00 C ATOM 289 O SER A 21 -4.575 11.473 14.404 1.00 0.00 O ATOM 290 CB SER A 21 -1.957 9.832 12.867 1.00 0.00 C ATOM 291 OG SER A 21 -2.865 10.012 11.794 1.00 0.00 O ATOM 0 H SER A 21 -4.233 8.772 13.726 1.00 0.00 H new ATOM 0 HA SER A 21 -1.894 10.060 15.004 1.00 0.00 H new ATOM 0 HB2 SER A 21 -1.123 10.527 12.762 1.00 0.00 H new ATOM 0 HB3 SER A 21 -1.540 8.826 12.830 1.00 0.00 H new ATOM 0 HG SER A 21 -2.845 9.223 11.213 1.00 0.00 H new ATOM 297 N SER A 22 -2.597 12.469 14.010 1.00 0.00 N ATOM 298 CA SER A 22 -3.154 13.817 13.994 1.00 0.00 C ATOM 299 C SER A 22 -4.135 13.984 12.839 1.00 0.00 C ATOM 300 O SER A 22 -3.984 13.391 11.771 1.00 0.00 O ATOM 301 CB SER A 22 -2.034 14.854 13.881 1.00 0.00 C ATOM 302 OG SER A 22 -1.289 14.934 15.084 1.00 0.00 O ATOM 0 H SER A 22 -1.591 12.427 13.850 1.00 0.00 H new ATOM 0 HA SER A 22 -3.690 13.973 14.930 1.00 0.00 H new ATOM 0 HB2 SER A 22 -1.372 14.590 13.056 1.00 0.00 H new ATOM 0 HB3 SER A 22 -2.460 15.830 13.648 1.00 0.00 H new ATOM 0 HG SER A 22 -0.579 15.602 14.985 1.00 0.00 H new ATOM 308 N PRO A 23 -5.168 14.812 13.056 1.00 0.00 N ATOM 309 CA PRO A 23 -6.196 15.077 12.045 1.00 0.00 C ATOM 310 C PRO A 23 -5.661 15.895 10.875 1.00 0.00 C ATOM 311 O PRO A 23 -6.159 15.793 9.754 1.00 0.00 O ATOM 312 CB PRO A 23 -7.254 15.873 12.815 1.00 0.00 C ATOM 313 CG PRO A 23 -6.505 16.514 13.932 1.00 0.00 C ATOM 314 CD PRO A 23 -5.412 15.552 14.306 1.00 0.00 C ATOM 0 HA PRO A 23 -6.575 14.158 11.599 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -7.730 16.618 12.178 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -8.044 15.222 13.190 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -6.091 17.474 13.623 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -7.161 16.708 14.781 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -4.517 16.073 14.646 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -5.720 14.887 15.113 1.00 0.00 H new ATOM 322 N LYS A 24 -4.644 16.707 11.143 1.00 0.00 N ATOM 323 CA LYS A 24 -4.039 17.542 10.112 1.00 0.00 C ATOM 324 C LYS A 24 -3.079 16.730 9.249 1.00 0.00 C ATOM 325 O LYS A 24 -3.137 16.784 8.021 1.00 0.00 O ATOM 326 CB LYS A 24 -3.298 18.719 10.751 1.00 0.00 C ATOM 327 CG LYS A 24 -2.134 18.298 11.632 1.00 0.00 C ATOM 328 CD LYS A 24 -1.594 19.468 12.438 1.00 0.00 C ATOM 329 CE LYS A 24 -1.872 19.298 13.923 1.00 0.00 C ATOM 330 NZ LYS A 24 -2.130 20.603 14.593 1.00 0.00 N ATOM 0 H LYS A 24 -4.221 16.805 12.066 1.00 0.00 H new ATOM 0 HA LYS A 24 -4.836 17.925 9.475 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -2.928 19.375 9.963 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -4.002 19.301 11.346 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -2.456 17.507 12.309 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -1.339 17.884 11.012 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -0.520 19.558 12.276 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -2.048 20.394 12.086 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -2.733 18.644 14.058 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -1.022 18.808 14.398 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -2.315 20.444 15.604 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -1.299 21.219 14.486 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -2.957 21.059 14.157 1.00 0.00 H new ATOM 344 N ASN A 25 -2.197 15.978 9.899 1.00 0.00 N ATOM 345 CA ASN A 25 -1.224 15.154 9.190 1.00 0.00 C ATOM 346 C ASN A 25 -1.864 13.859 8.697 1.00 0.00 C ATOM 347 O ASN A 25 -2.065 12.922 9.470 1.00 0.00 O ATOM 348 CB ASN A 25 -0.035 14.835 10.099 1.00 0.00 C ATOM 349 CG ASN A 25 0.654 13.539 9.716 1.00 0.00 C ATOM 350 OD1 ASN A 25 1.592 13.536 8.918 1.00 0.00 O ATOM 351 ND2 ASN A 25 0.192 12.432 10.283 1.00 0.00 N ATOM 0 H ASN A 25 -2.136 15.922 10.916 1.00 0.00 H new ATOM 0 HA ASN A 25 -0.871 15.716 8.325 1.00 0.00 H new ATOM 0 HB2 ASN A 25 0.684 15.653 10.053 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -0.378 14.770 11.132 1.00 0.00 H new ATOM 0 HD21 ASN A 25 0.616 11.531 10.063 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -0.588 12.482 10.939 1.00 0.00 H new ATOM 358 N CYS A 26 -2.181 13.816 7.409 1.00 0.00 N ATOM 359 CA CYS A 26 -2.798 12.637 6.812 1.00 0.00 C ATOM 360 C CYS A 26 -1.862 11.986 5.800 1.00 0.00 C ATOM 361 O CYS A 26 -1.711 12.467 4.677 1.00 0.00 O ATOM 362 CB CYS A 26 -4.118 13.013 6.136 1.00 0.00 C ATOM 363 SG CYS A 26 -5.110 14.205 7.065 1.00 0.00 S ATOM 0 H CYS A 26 -2.021 14.584 6.757 1.00 0.00 H new ATOM 0 HA CYS A 26 -2.997 11.920 7.608 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -3.904 13.425 5.150 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -4.706 12.108 5.983 1.00 0.00 H new ATOM 0 HG CYS A 26 -4.363 15.208 7.419 1.00 0.00 H new ATOM 369 N THR A 27 -1.231 10.888 6.206 1.00 0.00 N ATOM 370 CA THR A 27 -0.307 10.172 5.336 1.00 0.00 C ATOM 371 C THR A 27 -0.624 8.682 5.304 1.00 0.00 C ATOM 372 O THR A 27 -1.123 8.122 6.280 1.00 0.00 O ATOM 373 CB THR A 27 1.154 10.365 5.788 1.00 0.00 C ATOM 374 OG1 THR A 27 1.362 11.718 6.208 1.00 0.00 O ATOM 375 CG2 THR A 27 2.118 10.025 4.662 1.00 0.00 C ATOM 0 H THR A 27 -1.344 10.476 7.132 1.00 0.00 H new ATOM 0 HA THR A 27 -0.429 10.588 4.336 1.00 0.00 H new ATOM 0 HB THR A 27 1.344 9.692 6.624 1.00 0.00 H new ATOM 0 HG1 THR A 27 1.846 11.725 7.060 1.00 0.00 H new ATOM 0 HG21 THR A 27 3.143 10.169 5.005 1.00 0.00 H new ATOM 0 HG22 THR A 27 1.977 8.986 4.364 1.00 0.00 H new ATOM 0 HG23 THR A 27 1.926 10.676 3.809 1.00 0.00 H new ATOM 383 N VAL A 28 -0.331 8.043 4.175 1.00 0.00 N ATOM 384 CA VAL A 28 -0.583 6.616 4.018 1.00 0.00 C ATOM 385 C VAL A 28 0.675 5.881 3.572 1.00 0.00 C ATOM 386 O VAL A 28 1.108 6.008 2.425 1.00 0.00 O ATOM 387 CB VAL A 28 -1.706 6.354 2.996 1.00 0.00 C ATOM 388 CG1 VAL A 28 -1.759 4.880 2.627 1.00 0.00 C ATOM 389 CG2 VAL A 28 -3.045 6.825 3.545 1.00 0.00 C ATOM 0 H VAL A 28 0.081 8.491 3.357 1.00 0.00 H new ATOM 0 HA VAL A 28 -0.893 6.241 4.993 1.00 0.00 H new ATOM 0 HB VAL A 28 -1.491 6.922 2.091 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -2.558 4.714 1.904 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -0.807 4.580 2.190 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -1.950 4.288 3.522 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -3.827 6.633 2.811 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -3.271 6.286 4.465 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -2.997 7.894 3.753 1.00 0.00 H new ATOM 399 N TYR A 29 1.260 5.111 4.483 1.00 0.00 N ATOM 400 CA TYR A 29 2.470 4.358 4.184 1.00 0.00 C ATOM 401 C TYR A 29 2.131 2.959 3.678 1.00 0.00 C ATOM 402 O TYR A 29 1.483 2.175 4.374 1.00 0.00 O ATOM 403 CB TYR A 29 3.356 4.261 5.428 1.00 0.00 C ATOM 404 CG TYR A 29 4.614 3.450 5.215 1.00 0.00 C ATOM 405 CD1 TYR A 29 4.619 2.074 5.410 1.00 0.00 C ATOM 406 CD2 TYR A 29 5.797 4.058 4.816 1.00 0.00 C ATOM 407 CE1 TYR A 29 5.766 1.329 5.216 1.00 0.00 C ATOM 408 CE2 TYR A 29 6.949 3.321 4.619 1.00 0.00 C ATOM 409 CZ TYR A 29 6.929 1.957 4.820 1.00 0.00 C ATOM 410 OH TYR A 29 8.073 1.219 4.626 1.00 0.00 O ATOM 0 H TYR A 29 0.914 4.993 5.435 1.00 0.00 H new ATOM 0 HA TYR A 29 3.012 4.887 3.400 1.00 0.00 H new ATOM 0 HB2 TYR A 29 3.632 5.266 5.746 1.00 0.00 H new ATOM 0 HB3 TYR A 29 2.780 3.816 6.240 1.00 0.00 H new ATOM 0 HD1 TYR A 29 3.710 1.579 5.719 1.00 0.00 H new ATOM 0 HD2 TYR A 29 5.817 5.126 4.657 1.00 0.00 H new ATOM 0 HE1 TYR A 29 5.752 0.261 5.373 1.00 0.00 H new ATOM 0 HE2 TYR A 29 7.860 3.811 4.309 1.00 0.00 H new ATOM 0 HH TYR A 29 8.701 1.729 4.073 1.00 0.00 H new ATOM 420 N CYS A 30 2.573 2.653 2.463 1.00 0.00 N ATOM 421 CA CYS A 30 2.317 1.349 1.862 1.00 0.00 C ATOM 422 C CYS A 30 3.590 0.510 1.819 1.00 0.00 C ATOM 423 O CYS A 30 4.528 0.825 1.089 1.00 0.00 O ATOM 424 CB CYS A 30 1.754 1.517 0.451 1.00 0.00 C ATOM 425 SG CYS A 30 0.857 0.072 -0.163 1.00 0.00 S ATOM 0 H CYS A 30 3.110 3.290 1.875 1.00 0.00 H new ATOM 0 HA CYS A 30 1.583 0.830 2.479 1.00 0.00 H new ATOM 0 HB2 CYS A 30 1.086 2.378 0.438 1.00 0.00 H new ATOM 0 HB3 CYS A 30 2.574 1.739 -0.232 1.00 0.00 H new ATOM 0 HG CYS A 30 0.519 0.266 -1.403 1.00 0.00 H new ATOM 431 N GLY A 31 3.616 -0.559 2.609 1.00 0.00 N ATOM 432 CA GLY A 31 4.779 -1.425 2.647 1.00 0.00 C ATOM 433 C GLY A 31 4.442 -2.864 2.310 1.00 0.00 C ATOM 434 O GLY A 31 3.475 -3.420 2.828 1.00 0.00 O ATOM 0 H GLY A 31 2.852 -0.840 3.223 1.00 0.00 H new ATOM 0 HA2 GLY A 31 5.526 -1.056 1.944 1.00 0.00 H new ATOM 0 HA3 GLY A 31 5.227 -1.383 3.640 1.00 0.00 H new ATOM 438 N GLY A 32 5.243 -3.470 1.438 1.00 0.00 N ATOM 439 CA GLY A 32 5.006 -4.847 1.047 1.00 0.00 C ATOM 440 C GLY A 32 5.525 -5.151 -0.345 1.00 0.00 C ATOM 441 O GLY A 32 6.333 -6.062 -0.528 1.00 0.00 O ATOM 0 H GLY A 32 6.051 -3.032 0.996 1.00 0.00 H new ATOM 0 HA2 GLY A 32 5.486 -5.513 1.764 1.00 0.00 H new ATOM 0 HA3 GLY A 32 3.937 -5.054 1.086 1.00 0.00 H new ATOM 445 N ILE A 33 5.058 -4.389 -1.328 1.00 0.00 N ATOM 446 CA ILE A 33 5.479 -4.582 -2.710 1.00 0.00 C ATOM 447 C ILE A 33 6.997 -4.498 -2.839 1.00 0.00 C ATOM 448 O ILE A 33 7.642 -3.692 -2.169 1.00 0.00 O ATOM 449 CB ILE A 33 4.837 -3.542 -3.646 1.00 0.00 C ATOM 450 CG1 ILE A 33 3.317 -3.539 -3.474 1.00 0.00 C ATOM 451 CG2 ILE A 33 5.211 -3.828 -5.093 1.00 0.00 C ATOM 452 CD1 ILE A 33 2.702 -2.160 -3.563 1.00 0.00 C ATOM 0 H ILE A 33 4.388 -3.632 -1.193 1.00 0.00 H new ATOM 0 HA ILE A 33 5.146 -5.577 -3.005 1.00 0.00 H new ATOM 0 HB ILE A 33 5.216 -2.555 -3.382 1.00 0.00 H new ATOM 0 HG12 ILE A 33 2.872 -4.177 -4.238 1.00 0.00 H new ATOM 0 HG13 ILE A 33 3.068 -3.978 -2.508 1.00 0.00 H new ATOM 0 HG21 ILE A 33 4.749 -3.084 -5.742 1.00 0.00 H new ATOM 0 HG22 ILE A 33 6.294 -3.784 -5.204 1.00 0.00 H new ATOM 0 HG23 ILE A 33 4.858 -4.821 -5.371 1.00 0.00 H new ATOM 0 HD11 ILE A 33 1.622 -2.234 -3.432 1.00 0.00 H new ATOM 0 HD12 ILE A 33 3.120 -1.524 -2.782 1.00 0.00 H new ATOM 0 HD13 ILE A 33 2.920 -1.727 -4.539 1.00 0.00 H new ATOM 464 N ALA A 34 7.559 -5.334 -3.705 1.00 0.00 N ATOM 465 CA ALA A 34 9.000 -5.351 -3.925 1.00 0.00 C ATOM 466 C ALA A 34 9.328 -5.424 -5.413 1.00 0.00 C ATOM 467 O ALA A 34 10.238 -4.748 -5.891 1.00 0.00 O ATOM 468 CB ALA A 34 9.633 -6.519 -3.185 1.00 0.00 C ATOM 0 H ALA A 34 7.039 -6.009 -4.266 1.00 0.00 H new ATOM 0 HA ALA A 34 9.413 -4.421 -3.534 1.00 0.00 H new ATOM 0 HB1 ALA A 34 10.709 -6.519 -3.358 1.00 0.00 H new ATOM 0 HB2 ALA A 34 9.437 -6.422 -2.117 1.00 0.00 H new ATOM 0 HB3 ALA A 34 9.207 -7.454 -3.549 1.00 0.00 H new ATOM 474 N SER A 35 8.579 -6.248 -6.139 1.00 0.00 N ATOM 475 CA SER A 35 8.793 -6.414 -7.572 1.00 0.00 C ATOM 476 C SER A 35 7.594 -5.899 -8.363 1.00 0.00 C ATOM 477 O SER A 35 7.353 -6.323 -9.493 1.00 0.00 O ATOM 478 CB SER A 35 9.045 -7.885 -7.905 1.00 0.00 C ATOM 479 OG SER A 35 10.432 -8.150 -8.028 1.00 0.00 O ATOM 0 H SER A 35 7.818 -6.811 -5.758 1.00 0.00 H new ATOM 0 HA SER A 35 9.670 -5.831 -7.853 1.00 0.00 H new ATOM 0 HB2 SER A 35 8.619 -8.516 -7.125 1.00 0.00 H new ATOM 0 HB3 SER A 35 8.539 -8.142 -8.835 1.00 0.00 H new ATOM 0 HG SER A 35 10.567 -9.097 -8.239 1.00 0.00 H new ATOM 485 N GLY A 36 6.845 -4.981 -7.760 1.00 0.00 N ATOM 486 CA GLY A 36 5.680 -4.424 -8.421 1.00 0.00 C ATOM 487 C GLY A 36 5.248 -3.102 -7.817 1.00 0.00 C ATOM 488 O GLY A 36 4.059 -2.876 -7.584 1.00 0.00 O ATOM 0 H GLY A 36 7.024 -4.613 -6.826 1.00 0.00 H new ATOM 0 HA2 GLY A 36 5.900 -4.282 -9.479 1.00 0.00 H new ATOM 0 HA3 GLY A 36 4.856 -5.135 -8.359 1.00 0.00 H new ATOM 492 N LEU A 37 6.213 -2.227 -7.561 1.00 0.00 N ATOM 493 CA LEU A 37 5.926 -0.920 -6.978 1.00 0.00 C ATOM 494 C LEU A 37 6.042 0.181 -8.027 1.00 0.00 C ATOM 495 O LEU A 37 7.143 0.561 -8.427 1.00 0.00 O ATOM 496 CB LEU A 37 6.881 -0.636 -5.818 1.00 0.00 C ATOM 497 CG LEU A 37 6.269 0.053 -4.598 1.00 0.00 C ATOM 498 CD1 LEU A 37 7.326 0.850 -3.849 1.00 0.00 C ATOM 499 CD2 LEU A 37 5.118 0.955 -5.018 1.00 0.00 C ATOM 0 H LEU A 37 7.201 -2.398 -7.748 1.00 0.00 H new ATOM 0 HA LEU A 37 4.903 -0.934 -6.603 1.00 0.00 H new ATOM 0 HB2 LEU A 37 7.319 -1.580 -5.495 1.00 0.00 H new ATOM 0 HB3 LEU A 37 7.697 -0.016 -6.189 1.00 0.00 H new ATOM 0 HG LEU A 37 5.879 -0.714 -3.929 1.00 0.00 H new ATOM 0 HD11 LEU A 37 6.872 1.333 -2.984 1.00 0.00 H new ATOM 0 HD12 LEU A 37 8.119 0.180 -3.516 1.00 0.00 H new ATOM 0 HD13 LEU A 37 7.746 1.609 -4.510 1.00 0.00 H new ATOM 0 HD21 LEU A 37 4.694 1.438 -4.137 1.00 0.00 H new ATOM 0 HD22 LEU A 37 5.485 1.716 -5.707 1.00 0.00 H new ATOM 0 HD23 LEU A 37 4.350 0.359 -5.511 1.00 0.00 H new ATOM 511 N THR A 38 4.897 0.694 -8.469 1.00 0.00 N ATOM 512 CA THR A 38 4.869 1.752 -9.470 1.00 0.00 C ATOM 513 C THR A 38 3.830 2.812 -9.121 1.00 0.00 C ATOM 514 O THR A 38 2.684 2.490 -8.804 1.00 0.00 O ATOM 515 CB THR A 38 4.565 1.192 -10.872 1.00 0.00 C ATOM 516 OG1 THR A 38 3.444 0.304 -10.811 1.00 0.00 O ATOM 517 CG2 THR A 38 5.772 0.457 -11.434 1.00 0.00 C ATOM 0 H THR A 38 3.977 0.393 -8.148 1.00 0.00 H new ATOM 0 HA THR A 38 5.860 2.207 -9.477 1.00 0.00 H new ATOM 0 HB THR A 38 4.330 2.028 -11.531 1.00 0.00 H new ATOM 0 HG1 THR A 38 3.255 -0.047 -11.706 1.00 0.00 H new ATOM 0 HG21 THR A 38 5.534 0.070 -12.425 1.00 0.00 H new ATOM 0 HG22 THR A 38 6.615 1.144 -11.506 1.00 0.00 H new ATOM 0 HG23 THR A 38 6.033 -0.371 -10.775 1.00 0.00 H new ATOM 525 N ASP A 39 4.236 4.075 -9.184 1.00 0.00 N ATOM 526 CA ASP A 39 3.338 5.182 -8.876 1.00 0.00 C ATOM 527 C ASP A 39 1.932 4.902 -9.397 1.00 0.00 C ATOM 528 O ASP A 39 0.943 5.200 -8.727 1.00 0.00 O ATOM 529 CB ASP A 39 3.871 6.481 -9.482 1.00 0.00 C ATOM 530 CG ASP A 39 3.486 7.701 -8.667 1.00 0.00 C ATOM 531 OD1 ASP A 39 4.077 7.901 -7.585 1.00 0.00 O ATOM 532 OD2 ASP A 39 2.594 8.455 -9.111 1.00 0.00 O ATOM 0 H ASP A 39 5.180 4.358 -9.445 1.00 0.00 H new ATOM 0 HA ASP A 39 3.289 5.288 -7.792 1.00 0.00 H new ATOM 0 HB2 ASP A 39 4.957 6.425 -9.556 1.00 0.00 H new ATOM 0 HB3 ASP A 39 3.487 6.589 -10.496 1.00 0.00 H new ATOM 537 N GLN A 40 1.853 4.331 -10.594 1.00 0.00 N ATOM 538 CA GLN A 40 0.567 4.014 -11.205 1.00 0.00 C ATOM 539 C GLN A 40 -0.235 3.062 -10.321 1.00 0.00 C ATOM 540 O GLN A 40 -1.440 3.237 -10.139 1.00 0.00 O ATOM 541 CB GLN A 40 0.774 3.392 -12.586 1.00 0.00 C ATOM 542 CG GLN A 40 -0.501 3.294 -13.408 1.00 0.00 C ATOM 543 CD GLN A 40 -0.240 3.341 -14.900 1.00 0.00 C ATOM 544 OE1 GLN A 40 0.752 3.915 -15.350 1.00 0.00 O ATOM 545 NE2 GLN A 40 -1.131 2.735 -15.677 1.00 0.00 N ATOM 0 H GLN A 40 2.663 4.078 -11.160 1.00 0.00 H new ATOM 0 HA GLN A 40 0.006 4.942 -11.313 1.00 0.00 H new ATOM 0 HB2 GLN A 40 1.506 3.984 -13.136 1.00 0.00 H new ATOM 0 HB3 GLN A 40 1.196 2.394 -12.466 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -1.016 2.365 -13.163 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -1.169 4.111 -13.134 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -1.939 2.271 -15.261 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -1.007 2.733 -16.689 1.00 0.00 H new ATOM 554 N LEU A 41 0.441 2.057 -9.776 1.00 0.00 N ATOM 555 CA LEU A 41 -0.208 1.078 -8.912 1.00 0.00 C ATOM 556 C LEU A 41 -0.859 1.757 -7.712 1.00 0.00 C ATOM 557 O LEU A 41 -2.057 1.604 -7.473 1.00 0.00 O ATOM 558 CB LEU A 41 0.807 0.037 -8.435 1.00 0.00 C ATOM 559 CG LEU A 41 0.257 -1.077 -7.544 1.00 0.00 C ATOM 560 CD1 LEU A 41 -0.917 -1.771 -8.219 1.00 0.00 C ATOM 561 CD2 LEU A 41 1.350 -2.080 -7.208 1.00 0.00 C ATOM 0 H LEU A 41 1.439 1.899 -9.917 1.00 0.00 H new ATOM 0 HA LEU A 41 -0.986 0.580 -9.490 1.00 0.00 H new ATOM 0 HB2 LEU A 41 1.268 -0.420 -9.311 1.00 0.00 H new ATOM 0 HB3 LEU A 41 1.598 0.553 -7.891 1.00 0.00 H new ATOM 0 HG LEU A 41 -0.097 -0.631 -6.615 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -1.295 -2.561 -7.570 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -1.709 -1.046 -8.407 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -0.589 -2.204 -9.164 1.00 0.00 H new ATOM 0 HD21 LEU A 41 0.940 -2.866 -6.573 1.00 0.00 H new ATOM 0 HD22 LEU A 41 1.735 -2.520 -8.128 1.00 0.00 H new ATOM 0 HD23 LEU A 41 2.159 -1.574 -6.682 1.00 0.00 H new ATOM 573 N MET A 42 -0.063 2.511 -6.961 1.00 0.00 N ATOM 574 CA MET A 42 -0.562 3.217 -5.787 1.00 0.00 C ATOM 575 C MET A 42 -1.604 4.259 -6.183 1.00 0.00 C ATOM 576 O MET A 42 -2.611 4.435 -5.497 1.00 0.00 O ATOM 577 CB MET A 42 0.590 3.889 -5.040 1.00 0.00 C ATOM 578 CG MET A 42 1.520 2.907 -4.348 1.00 0.00 C ATOM 579 SD MET A 42 0.658 1.841 -3.176 1.00 0.00 S ATOM 580 CE MET A 42 0.557 0.319 -4.114 1.00 0.00 C ATOM 0 H MET A 42 0.931 2.649 -7.145 1.00 0.00 H new ATOM 0 HA MET A 42 -1.034 2.488 -5.129 1.00 0.00 H new ATOM 0 HB2 MET A 42 1.167 4.489 -5.743 1.00 0.00 H new ATOM 0 HB3 MET A 42 0.180 4.574 -4.297 1.00 0.00 H new ATOM 0 HG2 MET A 42 2.014 2.290 -5.099 1.00 0.00 H new ATOM 0 HG3 MET A 42 2.301 3.459 -3.825 1.00 0.00 H new ATOM 0 HE1 MET A 42 0.368 -0.514 -3.437 1.00 0.00 H new ATOM 0 HE2 MET A 42 -0.255 0.390 -4.837 1.00 0.00 H new ATOM 0 HE3 MET A 42 1.497 0.153 -4.640 1.00 0.00 H new ATOM 590 N ARG A 43 -1.355 4.947 -7.293 1.00 0.00 N ATOM 591 CA ARG A 43 -2.270 5.973 -7.777 1.00 0.00 C ATOM 592 C ARG A 43 -3.630 5.371 -8.116 1.00 0.00 C ATOM 593 O ARG A 43 -4.671 5.933 -7.774 1.00 0.00 O ATOM 594 CB ARG A 43 -1.686 6.667 -9.010 1.00 0.00 C ATOM 595 CG ARG A 43 -2.238 8.065 -9.241 1.00 0.00 C ATOM 596 CD ARG A 43 -3.348 8.060 -10.280 1.00 0.00 C ATOM 597 NE ARG A 43 -3.463 9.345 -10.963 1.00 0.00 N ATOM 598 CZ ARG A 43 -2.639 9.743 -11.926 1.00 0.00 C ATOM 599 NH1 ARG A 43 -1.644 8.958 -12.317 1.00 0.00 N ATOM 600 NH2 ARG A 43 -2.809 10.927 -12.500 1.00 0.00 N ATOM 0 H ARG A 43 -0.527 4.812 -7.874 1.00 0.00 H new ATOM 0 HA ARG A 43 -2.404 6.709 -6.984 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -0.603 6.726 -8.904 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -1.887 6.056 -9.890 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -2.619 8.467 -8.302 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -1.435 8.725 -9.568 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -3.156 7.276 -11.012 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -4.295 7.820 -9.797 1.00 0.00 H new ATOM 0 HE ARG A 43 -4.218 9.972 -10.685 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -1.510 8.047 -11.878 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -1.012 9.265 -13.057 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -3.573 11.533 -12.202 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -2.175 11.231 -13.239 1.00 0.00 H new ATOM 614 N GLN A 44 -3.613 4.227 -8.791 1.00 0.00 N ATOM 615 CA GLN A 44 -4.846 3.550 -9.177 1.00 0.00 C ATOM 616 C GLN A 44 -5.514 2.902 -7.968 1.00 0.00 C ATOM 617 O GLN A 44 -6.738 2.912 -7.842 1.00 0.00 O ATOM 618 CB GLN A 44 -4.559 2.492 -10.244 1.00 0.00 C ATOM 619 CG GLN A 44 -5.718 2.263 -11.202 1.00 0.00 C ATOM 620 CD GLN A 44 -5.277 1.653 -12.517 1.00 0.00 C ATOM 621 OE1 GLN A 44 -4.359 2.152 -13.169 1.00 0.00 O ATOM 622 NE2 GLN A 44 -5.930 0.568 -12.916 1.00 0.00 N ATOM 0 H GLN A 44 -2.760 3.749 -9.082 1.00 0.00 H new ATOM 0 HA GLN A 44 -5.526 4.296 -9.588 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -3.681 2.793 -10.815 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -4.313 1.550 -9.753 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -6.451 1.608 -10.730 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -6.217 3.212 -11.396 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -6.685 0.188 -12.345 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -5.677 0.115 -13.794 1.00 0.00 H new ATOM 631 N THR A 45 -4.700 2.337 -7.081 1.00 0.00 N ATOM 632 CA THR A 45 -5.210 1.683 -5.883 1.00 0.00 C ATOM 633 C THR A 45 -5.856 2.691 -4.940 1.00 0.00 C ATOM 634 O THR A 45 -6.889 2.413 -4.330 1.00 0.00 O ATOM 635 CB THR A 45 -4.093 0.936 -5.132 1.00 0.00 C ATOM 636 OG1 THR A 45 -3.689 -0.219 -5.877 1.00 0.00 O ATOM 637 CG2 THR A 45 -4.561 0.514 -3.747 1.00 0.00 C ATOM 0 H THR A 45 -3.684 2.320 -7.171 1.00 0.00 H new ATOM 0 HA THR A 45 -5.960 0.963 -6.210 1.00 0.00 H new ATOM 0 HB THR A 45 -3.245 1.612 -5.022 1.00 0.00 H new ATOM 0 HG1 THR A 45 -3.065 0.049 -6.583 1.00 0.00 H new ATOM 0 HG21 THR A 45 -3.755 -0.012 -3.235 1.00 0.00 H new ATOM 0 HG22 THR A 45 -4.840 1.397 -3.172 1.00 0.00 H new ATOM 0 HG23 THR A 45 -5.423 -0.146 -3.840 1.00 0.00 H new ATOM 645 N PHE A 46 -5.241 3.863 -4.823 1.00 0.00 N ATOM 646 CA PHE A 46 -5.756 4.914 -3.952 1.00 0.00 C ATOM 647 C PHE A 46 -6.635 5.885 -4.733 1.00 0.00 C ATOM 648 O PHE A 46 -7.360 6.691 -4.149 1.00 0.00 O ATOM 649 CB PHE A 46 -4.601 5.671 -3.293 1.00 0.00 C ATOM 650 CG PHE A 46 -3.768 4.818 -2.380 1.00 0.00 C ATOM 651 CD1 PHE A 46 -4.353 4.124 -1.334 1.00 0.00 C ATOM 652 CD2 PHE A 46 -2.398 4.710 -2.568 1.00 0.00 C ATOM 653 CE1 PHE A 46 -3.589 3.336 -0.492 1.00 0.00 C ATOM 654 CE2 PHE A 46 -1.630 3.925 -1.730 1.00 0.00 C ATOM 655 CZ PHE A 46 -2.225 3.238 -0.690 1.00 0.00 C ATOM 0 H PHE A 46 -4.385 4.109 -5.320 1.00 0.00 H new ATOM 0 HA PHE A 46 -6.363 4.445 -3.177 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -3.961 6.089 -4.070 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -5.004 6.510 -2.726 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -5.418 4.199 -1.174 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -1.926 5.246 -3.379 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -4.058 2.798 0.319 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -0.564 3.848 -1.888 1.00 0.00 H new ATOM 0 HZ PHE A 46 -1.625 2.625 -0.033 1.00 0.00 H new ATOM 665 N SER A 47 -6.567 5.802 -6.057 1.00 0.00 N ATOM 666 CA SER A 47 -7.353 6.677 -6.920 1.00 0.00 C ATOM 667 C SER A 47 -8.787 6.796 -6.409 1.00 0.00 C ATOM 668 O SER A 47 -9.263 7.880 -6.070 1.00 0.00 O ATOM 669 CB SER A 47 -7.354 6.147 -8.355 1.00 0.00 C ATOM 670 OG SER A 47 -6.668 7.030 -9.225 1.00 0.00 O ATOM 0 H SER A 47 -5.976 5.138 -6.556 1.00 0.00 H new ATOM 0 HA SER A 47 -6.896 7.667 -6.907 1.00 0.00 H new ATOM 0 HB2 SER A 47 -6.883 5.164 -8.383 1.00 0.00 H new ATOM 0 HB3 SER A 47 -8.381 6.018 -8.698 1.00 0.00 H new ATOM 0 HG SER A 47 -6.681 6.668 -10.136 1.00 0.00 H new ATOM 676 N PRO A 48 -9.492 5.657 -6.354 1.00 0.00 N ATOM 677 CA PRO A 48 -10.879 5.606 -5.886 1.00 0.00 C ATOM 678 C PRO A 48 -10.996 5.866 -4.388 1.00 0.00 C ATOM 679 O PRO A 48 -11.832 6.656 -3.949 1.00 0.00 O ATOM 680 CB PRO A 48 -11.313 4.176 -6.215 1.00 0.00 C ATOM 681 CG PRO A 48 -10.047 3.391 -6.235 1.00 0.00 C ATOM 682 CD PRO A 48 -8.987 4.329 -6.742 1.00 0.00 C ATOM 0 HA PRO A 48 -11.495 6.372 -6.357 1.00 0.00 H new ATOM 0 HB2 PRO A 48 -12.006 3.791 -5.467 1.00 0.00 H new ATOM 0 HB3 PRO A 48 -11.823 4.129 -7.177 1.00 0.00 H new ATOM 0 HG2 PRO A 48 -9.799 3.024 -5.239 1.00 0.00 H new ATOM 0 HG3 PRO A 48 -10.139 2.519 -6.882 1.00 0.00 H new ATOM 0 HD2 PRO A 48 -8.017 4.121 -6.291 1.00 0.00 H new ATOM 0 HD3 PRO A 48 -8.861 4.247 -7.822 1.00 0.00 H new ATOM 690 N PHE A 49 -10.153 5.199 -3.609 1.00 0.00 N ATOM 691 CA PHE A 49 -10.163 5.358 -2.159 1.00 0.00 C ATOM 692 C PHE A 49 -10.293 6.829 -1.774 1.00 0.00 C ATOM 693 O PHE A 49 -10.735 7.156 -0.674 1.00 0.00 O ATOM 694 CB PHE A 49 -8.885 4.772 -1.553 1.00 0.00 C ATOM 695 CG PHE A 49 -9.036 3.349 -1.097 1.00 0.00 C ATOM 696 CD1 PHE A 49 -10.078 2.981 -0.262 1.00 0.00 C ATOM 697 CD2 PHE A 49 -8.136 2.378 -1.505 1.00 0.00 C ATOM 698 CE1 PHE A 49 -10.220 1.672 0.159 1.00 0.00 C ATOM 699 CE2 PHE A 49 -8.272 1.067 -1.089 1.00 0.00 C ATOM 700 CZ PHE A 49 -9.315 0.714 -0.255 1.00 0.00 C ATOM 0 H PHE A 49 -9.454 4.543 -3.957 1.00 0.00 H new ATOM 0 HA PHE A 49 -11.025 4.820 -1.765 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -8.085 4.826 -2.291 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -8.579 5.386 -0.706 1.00 0.00 H new ATOM 0 HD1 PHE A 49 -10.788 3.726 0.064 1.00 0.00 H new ATOM 0 HD2 PHE A 49 -7.318 2.649 -2.156 1.00 0.00 H new ATOM 0 HE1 PHE A 49 -11.037 1.399 0.810 1.00 0.00 H new ATOM 0 HE2 PHE A 49 -7.564 0.320 -1.416 1.00 0.00 H new ATOM 0 HZ PHE A 49 -9.423 -0.309 0.073 1.00 0.00 H new ATOM 710 N GLY A 50 -9.905 7.711 -2.690 1.00 0.00 N ATOM 711 CA GLY A 50 -9.986 9.136 -2.429 1.00 0.00 C ATOM 712 C GLY A 50 -9.044 9.941 -3.302 1.00 0.00 C ATOM 713 O GLY A 50 -8.522 9.432 -4.294 1.00 0.00 O ATOM 0 H GLY A 50 -9.536 7.464 -3.608 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -11.009 9.475 -2.595 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -9.754 9.324 -1.381 1.00 0.00 H new ATOM 717 N GLN A 51 -8.825 11.198 -2.932 1.00 0.00 N ATOM 718 CA GLN A 51 -7.939 12.074 -3.690 1.00 0.00 C ATOM 719 C GLN A 51 -6.503 11.959 -3.193 1.00 0.00 C ATOM 720 O GLN A 51 -6.262 11.791 -1.997 1.00 0.00 O ATOM 721 CB GLN A 51 -8.413 13.525 -3.588 1.00 0.00 C ATOM 722 CG GLN A 51 -9.033 14.055 -4.871 1.00 0.00 C ATOM 723 CD GLN A 51 -10.238 14.938 -4.614 1.00 0.00 C ATOM 724 OE1 GLN A 51 -11.359 14.608 -5.004 1.00 0.00 O ATOM 725 NE2 GLN A 51 -10.015 16.069 -3.955 1.00 0.00 N ATOM 0 H GLN A 51 -9.248 11.633 -2.112 1.00 0.00 H new ATOM 0 HA GLN A 51 -7.968 11.762 -4.734 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -9.143 13.604 -2.782 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -7.567 14.156 -3.315 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -8.284 14.621 -5.425 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -9.329 13.216 -5.501 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -9.070 16.304 -3.650 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -10.788 16.703 -3.754 1.00 0.00 H new ATOM 734 N ILE A 52 -5.553 12.050 -4.118 1.00 0.00 N ATOM 735 CA ILE A 52 -4.140 11.957 -3.772 1.00 0.00 C ATOM 736 C ILE A 52 -3.395 13.232 -4.153 1.00 0.00 C ATOM 737 O ILE A 52 -3.529 13.729 -5.271 1.00 0.00 O ATOM 738 CB ILE A 52 -3.469 10.756 -4.465 1.00 0.00 C ATOM 739 CG1 ILE A 52 -4.275 9.479 -4.216 1.00 0.00 C ATOM 740 CG2 ILE A 52 -2.039 10.591 -3.972 1.00 0.00 C ATOM 741 CD1 ILE A 52 -4.170 8.471 -5.338 1.00 0.00 C ATOM 0 H ILE A 52 -5.736 12.188 -5.112 1.00 0.00 H new ATOM 0 HA ILE A 52 -4.088 11.819 -2.692 1.00 0.00 H new ATOM 0 HB ILE A 52 -3.443 10.943 -5.539 1.00 0.00 H new ATOM 0 HG12 ILE A 52 -3.932 9.017 -3.290 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -5.323 9.742 -4.072 1.00 0.00 H new ATOM 0 HG21 ILE A 52 -1.578 9.738 -4.471 1.00 0.00 H new ATOM 0 HG22 ILE A 52 -1.470 11.493 -4.196 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -2.043 10.423 -2.895 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -4.766 7.592 -5.094 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -4.540 8.915 -6.262 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -3.128 8.179 -5.468 1.00 0.00 H new ATOM 753 N MET A 53 -2.608 13.753 -3.218 1.00 0.00 N ATOM 754 CA MET A 53 -1.839 14.969 -3.457 1.00 0.00 C ATOM 755 C MET A 53 -0.464 14.638 -4.029 1.00 0.00 C ATOM 756 O MET A 53 0.028 15.327 -4.922 1.00 0.00 O ATOM 757 CB MET A 53 -1.687 15.766 -2.161 1.00 0.00 C ATOM 758 CG MET A 53 -2.991 16.371 -1.664 1.00 0.00 C ATOM 759 SD MET A 53 -3.691 17.561 -2.822 1.00 0.00 S ATOM 760 CE MET A 53 -5.122 16.660 -3.410 1.00 0.00 C ATOM 0 H MET A 53 -2.486 13.353 -2.288 1.00 0.00 H new ATOM 0 HA MET A 53 -2.380 15.574 -4.184 1.00 0.00 H new ATOM 0 HB2 MET A 53 -1.281 15.114 -1.388 1.00 0.00 H new ATOM 0 HB3 MET A 53 -0.962 16.564 -2.318 1.00 0.00 H new ATOM 0 HG2 MET A 53 -3.713 15.574 -1.488 1.00 0.00 H new ATOM 0 HG3 MET A 53 -2.818 16.861 -0.706 1.00 0.00 H new ATOM 0 HE1 MET A 53 -5.149 16.691 -4.499 1.00 0.00 H new ATOM 0 HE2 MET A 53 -5.061 15.624 -3.078 1.00 0.00 H new ATOM 0 HE3 MET A 53 -6.028 17.116 -3.012 1.00 0.00 H new ATOM 770 N GLU A 54 0.150 13.581 -3.506 1.00 0.00 N ATOM 771 CA GLU A 54 1.469 13.162 -3.965 1.00 0.00 C ATOM 772 C GLU A 54 1.704 11.683 -3.669 1.00 0.00 C ATOM 773 O GLU A 54 1.138 11.131 -2.724 1.00 0.00 O ATOM 774 CB GLU A 54 2.558 14.006 -3.299 1.00 0.00 C ATOM 775 CG GLU A 54 3.903 13.931 -4.002 1.00 0.00 C ATOM 776 CD GLU A 54 4.904 14.931 -3.456 1.00 0.00 C ATOM 777 OE1 GLU A 54 5.582 14.608 -2.459 1.00 0.00 O ATOM 778 OE2 GLU A 54 5.007 16.037 -4.027 1.00 0.00 O ATOM 0 H GLU A 54 -0.244 13.000 -2.766 1.00 0.00 H new ATOM 0 HA GLU A 54 1.514 13.311 -5.044 1.00 0.00 H new ATOM 0 HB2 GLU A 54 2.232 15.046 -3.268 1.00 0.00 H new ATOM 0 HB3 GLU A 54 2.679 13.679 -2.266 1.00 0.00 H new ATOM 0 HG2 GLU A 54 4.307 12.924 -3.898 1.00 0.00 H new ATOM 0 HG3 GLU A 54 3.762 14.109 -5.068 1.00 0.00 H new ATOM 785 N ILE A 55 2.541 11.048 -4.482 1.00 0.00 N ATOM 786 CA ILE A 55 2.851 9.634 -4.307 1.00 0.00 C ATOM 787 C ILE A 55 4.346 9.377 -4.458 1.00 0.00 C ATOM 788 O ILE A 55 4.979 9.863 -5.395 1.00 0.00 O ATOM 789 CB ILE A 55 2.085 8.761 -5.320 1.00 0.00 C ATOM 790 CG1 ILE A 55 0.577 8.951 -5.152 1.00 0.00 C ATOM 791 CG2 ILE A 55 2.464 7.298 -5.148 1.00 0.00 C ATOM 792 CD1 ILE A 55 -0.243 8.228 -6.199 1.00 0.00 C ATOM 0 H ILE A 55 3.017 11.490 -5.269 1.00 0.00 H new ATOM 0 HA ILE A 55 2.539 9.364 -3.298 1.00 0.00 H new ATOM 0 HB ILE A 55 2.360 9.071 -6.328 1.00 0.00 H new ATOM 0 HG12 ILE A 55 0.282 8.598 -4.164 1.00 0.00 H new ATOM 0 HG13 ILE A 55 0.346 10.016 -5.192 1.00 0.00 H new ATOM 0 HG21 ILE A 55 1.916 6.693 -5.870 1.00 0.00 H new ATOM 0 HG22 ILE A 55 3.535 7.178 -5.313 1.00 0.00 H new ATOM 0 HG23 ILE A 55 2.214 6.974 -4.138 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -1.303 8.407 -6.018 1.00 0.00 H new ATOM 0 HD12 ILE A 55 0.024 8.597 -7.189 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -0.041 7.158 -6.144 1.00 0.00 H new ATOM 804 N ARG A 56 4.904 8.607 -3.529 1.00 0.00 N ATOM 805 CA ARG A 56 6.325 8.283 -3.559 1.00 0.00 C ATOM 806 C ARG A 56 6.543 6.779 -3.426 1.00 0.00 C ATOM 807 O ARG A 56 6.395 6.212 -2.343 1.00 0.00 O ATOM 808 CB ARG A 56 7.061 9.016 -2.435 1.00 0.00 C ATOM 809 CG ARG A 56 8.241 9.843 -2.918 1.00 0.00 C ATOM 810 CD ARG A 56 9.233 8.995 -3.700 1.00 0.00 C ATOM 811 NE ARG A 56 9.858 9.745 -4.786 1.00 0.00 N ATOM 812 CZ ARG A 56 10.954 9.345 -5.419 1.00 0.00 C ATOM 813 NH1 ARG A 56 11.545 8.208 -5.076 1.00 0.00 N ATOM 814 NH2 ARG A 56 11.464 10.083 -6.397 1.00 0.00 N ATOM 0 H ARG A 56 4.394 8.196 -2.747 1.00 0.00 H new ATOM 0 HA ARG A 56 6.725 8.608 -4.519 1.00 0.00 H new ATOM 0 HB2 ARG A 56 6.358 9.669 -1.917 1.00 0.00 H new ATOM 0 HB3 ARG A 56 7.414 8.286 -1.707 1.00 0.00 H new ATOM 0 HG2 ARG A 56 7.882 10.658 -3.547 1.00 0.00 H new ATOM 0 HG3 ARG A 56 8.743 10.297 -2.063 1.00 0.00 H new ATOM 0 HD2 ARG A 56 10.004 8.624 -3.025 1.00 0.00 H new ATOM 0 HD3 ARG A 56 8.722 8.124 -4.109 1.00 0.00 H new ATOM 0 HE ARG A 56 9.429 10.624 -5.074 1.00 0.00 H new ATOM 0 HH11 ARG A 56 11.157 7.638 -4.324 1.00 0.00 H new ATOM 0 HH12 ARG A 56 12.387 7.903 -5.564 1.00 0.00 H new ATOM 0 HH21 ARG A 56 11.014 10.959 -6.663 1.00 0.00 H new ATOM 0 HH22 ARG A 56 12.306 9.775 -6.883 1.00 0.00 H new ATOM 828 N VAL A 57 6.895 6.136 -4.536 1.00 0.00 N ATOM 829 CA VAL A 57 7.133 4.698 -4.543 1.00 0.00 C ATOM 830 C VAL A 57 8.617 4.387 -4.379 1.00 0.00 C ATOM 831 O VAL A 57 9.466 4.998 -5.026 1.00 0.00 O ATOM 832 CB VAL A 57 6.626 4.052 -5.847 1.00 0.00 C ATOM 833 CG1 VAL A 57 5.202 4.495 -6.144 1.00 0.00 C ATOM 834 CG2 VAL A 57 7.551 4.394 -7.005 1.00 0.00 C ATOM 0 H VAL A 57 7.021 6.589 -5.441 1.00 0.00 H new ATOM 0 HA VAL A 57 6.581 4.281 -3.701 1.00 0.00 H new ATOM 0 HB VAL A 57 6.625 2.970 -5.719 1.00 0.00 H new ATOM 0 HG11 VAL A 57 4.861 4.029 -7.068 1.00 0.00 H new ATOM 0 HG12 VAL A 57 4.549 4.195 -5.324 1.00 0.00 H new ATOM 0 HG13 VAL A 57 5.173 5.579 -6.253 1.00 0.00 H new ATOM 0 HG21 VAL A 57 7.178 3.930 -7.918 1.00 0.00 H new ATOM 0 HG22 VAL A 57 7.586 5.476 -7.136 1.00 0.00 H new ATOM 0 HG23 VAL A 57 8.553 4.022 -6.792 1.00 0.00 H new ATOM 844 N PHE A 58 8.921 3.430 -3.508 1.00 0.00 N ATOM 845 CA PHE A 58 10.302 3.036 -3.257 1.00 0.00 C ATOM 846 C PHE A 58 10.502 1.548 -3.531 1.00 0.00 C ATOM 847 O PHE A 58 10.466 0.714 -2.627 1.00 0.00 O ATOM 848 CB PHE A 58 10.692 3.358 -1.813 1.00 0.00 C ATOM 849 CG PHE A 58 10.862 4.826 -1.550 1.00 0.00 C ATOM 850 CD1 PHE A 58 9.766 5.625 -1.267 1.00 0.00 C ATOM 851 CD2 PHE A 58 12.119 5.409 -1.587 1.00 0.00 C ATOM 852 CE1 PHE A 58 9.920 6.977 -1.025 1.00 0.00 C ATOM 853 CE2 PHE A 58 12.279 6.760 -1.345 1.00 0.00 C ATOM 854 CZ PHE A 58 11.178 7.545 -1.065 1.00 0.00 C ATOM 0 H PHE A 58 8.230 2.913 -2.965 1.00 0.00 H new ATOM 0 HA PHE A 58 10.943 3.601 -3.934 1.00 0.00 H new ATOM 0 HB2 PHE A 58 9.929 2.963 -1.143 1.00 0.00 H new ATOM 0 HB3 PHE A 58 11.623 2.844 -1.574 1.00 0.00 H new ATOM 0 HD1 PHE A 58 8.780 5.186 -1.235 1.00 0.00 H new ATOM 0 HD2 PHE A 58 12.983 4.800 -1.808 1.00 0.00 H new ATOM 0 HE1 PHE A 58 9.057 7.589 -0.805 1.00 0.00 H new ATOM 0 HE2 PHE A 58 13.264 7.202 -1.375 1.00 0.00 H new ATOM 0 HZ PHE A 58 11.301 8.602 -0.878 1.00 0.00 H new ATOM 864 N PRO A 59 10.718 1.207 -4.810 1.00 0.00 N ATOM 865 CA PRO A 59 10.928 -0.181 -5.234 1.00 0.00 C ATOM 866 C PRO A 59 12.266 -0.737 -4.756 1.00 0.00 C ATOM 867 O PRO A 59 12.586 -1.901 -4.998 1.00 0.00 O ATOM 868 CB PRO A 59 10.900 -0.093 -6.762 1.00 0.00 C ATOM 869 CG PRO A 59 11.306 1.307 -7.068 1.00 0.00 C ATOM 870 CD PRO A 59 10.776 2.148 -5.940 1.00 0.00 C ATOM 0 HA PRO A 59 10.177 -0.853 -4.818 1.00 0.00 H new ATOM 0 HB2 PRO A 59 11.585 -0.811 -7.213 1.00 0.00 H new ATOM 0 HB3 PRO A 59 9.906 -0.312 -7.153 1.00 0.00 H new ATOM 0 HG2 PRO A 59 12.390 1.392 -7.142 1.00 0.00 H new ATOM 0 HG3 PRO A 59 10.895 1.632 -8.024 1.00 0.00 H new ATOM 0 HD2 PRO A 59 11.431 2.992 -5.726 1.00 0.00 H new ATOM 0 HD3 PRO A 59 9.793 2.558 -6.172 1.00 0.00 H new ATOM 878 N GLU A 60 13.042 0.102 -4.078 1.00 0.00 N ATOM 879 CA GLU A 60 14.345 -0.308 -3.568 1.00 0.00 C ATOM 880 C GLU A 60 14.248 -0.735 -2.106 1.00 0.00 C ATOM 881 O GLU A 60 15.048 -1.538 -1.627 1.00 0.00 O ATOM 882 CB GLU A 60 15.355 0.833 -3.712 1.00 0.00 C ATOM 883 CG GLU A 60 15.088 1.736 -4.904 1.00 0.00 C ATOM 884 CD GLU A 60 15.545 1.124 -6.213 1.00 0.00 C ATOM 885 OE1 GLU A 60 15.149 -0.025 -6.502 1.00 0.00 O ATOM 886 OE2 GLU A 60 16.299 1.794 -6.949 1.00 0.00 O ATOM 0 H GLU A 60 12.792 1.069 -3.869 1.00 0.00 H new ATOM 0 HA GLU A 60 14.685 -1.161 -4.155 1.00 0.00 H new ATOM 0 HB2 GLU A 60 15.344 1.434 -2.802 1.00 0.00 H new ATOM 0 HB3 GLU A 60 16.356 0.411 -3.803 1.00 0.00 H new ATOM 0 HG2 GLU A 60 14.021 1.951 -4.961 1.00 0.00 H new ATOM 0 HG3 GLU A 60 15.597 2.688 -4.755 1.00 0.00 H new ATOM 893 N LYS A 61 13.261 -0.190 -1.402 1.00 0.00 N ATOM 894 CA LYS A 61 13.057 -0.513 0.005 1.00 0.00 C ATOM 895 C LYS A 61 11.838 -1.412 0.185 1.00 0.00 C ATOM 896 O LYS A 61 11.777 -2.213 1.118 1.00 0.00 O ATOM 897 CB LYS A 61 12.883 0.768 0.824 1.00 0.00 C ATOM 898 CG LYS A 61 13.768 1.912 0.358 1.00 0.00 C ATOM 899 CD LYS A 61 15.139 1.858 1.010 1.00 0.00 C ATOM 900 CE LYS A 61 15.064 2.190 2.493 1.00 0.00 C ATOM 901 NZ LYS A 61 16.417 2.341 3.097 1.00 0.00 N ATOM 0 H LYS A 61 12.590 0.477 -1.783 1.00 0.00 H new ATOM 0 HA LYS A 61 13.938 -1.048 0.360 1.00 0.00 H new ATOM 0 HB2 LYS A 61 11.841 1.082 0.774 1.00 0.00 H new ATOM 0 HB3 LYS A 61 13.102 0.553 1.870 1.00 0.00 H new ATOM 0 HG2 LYS A 61 13.878 1.870 -0.726 1.00 0.00 H new ATOM 0 HG3 LYS A 61 13.289 2.863 0.593 1.00 0.00 H new ATOM 0 HD2 LYS A 61 15.566 0.864 0.880 1.00 0.00 H new ATOM 0 HD3 LYS A 61 15.808 2.560 0.512 1.00 0.00 H new ATOM 0 HE2 LYS A 61 14.500 3.113 2.630 1.00 0.00 H new ATOM 0 HE3 LYS A 61 14.519 1.403 3.014 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 16.323 2.567 4.108 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 16.947 1.453 2.989 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 16.928 3.109 2.617 1.00 0.00 H new ATOM 915 N GLY A 62 10.868 -1.276 -0.715 1.00 0.00 N ATOM 916 CA GLY A 62 9.665 -2.084 -0.638 1.00 0.00 C ATOM 917 C GLY A 62 8.522 -1.357 0.040 1.00 0.00 C ATOM 918 O GLY A 62 7.661 -1.981 0.662 1.00 0.00 O ATOM 0 H GLY A 62 10.894 -0.620 -1.496 1.00 0.00 H new ATOM 0 HA2 GLY A 62 9.361 -2.375 -1.644 1.00 0.00 H new ATOM 0 HA3 GLY A 62 9.882 -3.002 -0.093 1.00 0.00 H new ATOM 922 N TYR A 63 8.511 -0.034 -0.078 1.00 0.00 N ATOM 923 CA TYR A 63 7.466 0.780 0.531 1.00 0.00 C ATOM 924 C TYR A 63 7.129 1.981 -0.346 1.00 0.00 C ATOM 925 O TYR A 63 7.822 2.265 -1.322 1.00 0.00 O ATOM 926 CB TYR A 63 7.904 1.255 1.918 1.00 0.00 C ATOM 927 CG TYR A 63 8.981 2.316 1.882 1.00 0.00 C ATOM 928 CD1 TYR A 63 8.691 3.614 1.481 1.00 0.00 C ATOM 929 CD2 TYR A 63 10.287 2.021 2.251 1.00 0.00 C ATOM 930 CE1 TYR A 63 9.673 4.587 1.445 1.00 0.00 C ATOM 931 CE2 TYR A 63 11.274 2.987 2.221 1.00 0.00 C ATOM 932 CZ TYR A 63 10.962 4.268 1.817 1.00 0.00 C ATOM 933 OH TYR A 63 11.941 5.233 1.785 1.00 0.00 O ATOM 0 H TYR A 63 9.215 0.498 -0.590 1.00 0.00 H new ATOM 0 HA TYR A 63 6.573 0.163 0.630 1.00 0.00 H new ATOM 0 HB2 TYR A 63 7.037 1.647 2.449 1.00 0.00 H new ATOM 0 HB3 TYR A 63 8.267 0.400 2.488 1.00 0.00 H new ATOM 0 HD1 TYR A 63 7.682 3.868 1.192 1.00 0.00 H new ATOM 0 HD2 TYR A 63 10.535 1.019 2.567 1.00 0.00 H new ATOM 0 HE1 TYR A 63 9.432 5.591 1.127 1.00 0.00 H new ATOM 0 HE2 TYR A 63 12.284 2.740 2.512 1.00 0.00 H new ATOM 0 HH TYR A 63 12.103 5.504 0.857 1.00 0.00 H new ATOM 943 N SER A 64 6.057 2.683 0.010 1.00 0.00 N ATOM 944 CA SER A 64 5.624 3.852 -0.748 1.00 0.00 C ATOM 945 C SER A 64 5.018 4.903 0.177 1.00 0.00 C ATOM 946 O SER A 64 4.832 4.664 1.371 1.00 0.00 O ATOM 947 CB SER A 64 4.604 3.446 -1.813 1.00 0.00 C ATOM 948 OG SER A 64 4.017 4.586 -2.418 1.00 0.00 O ATOM 0 H SER A 64 5.473 2.463 0.817 1.00 0.00 H new ATOM 0 HA SER A 64 6.498 4.282 -1.237 1.00 0.00 H new ATOM 0 HB2 SER A 64 5.091 2.837 -2.574 1.00 0.00 H new ATOM 0 HB3 SER A 64 3.827 2.830 -1.361 1.00 0.00 H new ATOM 0 HG SER A 64 3.079 4.657 -2.142 1.00 0.00 H new ATOM 954 N PHE A 65 4.713 6.069 -0.382 1.00 0.00 N ATOM 955 CA PHE A 65 4.130 7.159 0.391 1.00 0.00 C ATOM 956 C PHE A 65 2.960 7.791 -0.358 1.00 0.00 C ATOM 957 O PHE A 65 3.084 8.171 -1.521 1.00 0.00 O ATOM 958 CB PHE A 65 5.189 8.222 0.694 1.00 0.00 C ATOM 959 CG PHE A 65 6.020 7.911 1.906 1.00 0.00 C ATOM 960 CD1 PHE A 65 5.421 7.697 3.137 1.00 0.00 C ATOM 961 CD2 PHE A 65 7.400 7.832 1.814 1.00 0.00 C ATOM 962 CE1 PHE A 65 6.183 7.410 4.254 1.00 0.00 C ATOM 963 CE2 PHE A 65 8.167 7.544 2.927 1.00 0.00 C ATOM 964 CZ PHE A 65 7.558 7.335 4.149 1.00 0.00 C ATOM 0 H PHE A 65 4.860 6.283 -1.368 1.00 0.00 H new ATOM 0 HA PHE A 65 3.759 6.747 1.330 1.00 0.00 H new ATOM 0 HB2 PHE A 65 5.845 8.326 -0.170 1.00 0.00 H new ATOM 0 HB3 PHE A 65 4.696 9.184 0.838 1.00 0.00 H new ATOM 0 HD1 PHE A 65 4.346 7.755 3.225 1.00 0.00 H new ATOM 0 HD2 PHE A 65 7.882 7.997 0.862 1.00 0.00 H new ATOM 0 HE1 PHE A 65 5.704 7.245 5.208 1.00 0.00 H new ATOM 0 HE2 PHE A 65 9.242 7.482 2.841 1.00 0.00 H new ATOM 0 HZ PHE A 65 8.156 7.113 5.021 1.00 0.00 H new ATOM 974 N VAL A 66 1.820 7.900 0.321 1.00 0.00 N ATOM 975 CA VAL A 66 0.628 8.484 -0.278 1.00 0.00 C ATOM 976 C VAL A 66 -0.052 9.453 0.685 1.00 0.00 C ATOM 977 O VAL A 66 -0.638 9.039 1.685 1.00 0.00 O ATOM 978 CB VAL A 66 -0.382 7.399 -0.695 1.00 0.00 C ATOM 979 CG1 VAL A 66 -1.602 8.027 -1.350 1.00 0.00 C ATOM 980 CG2 VAL A 66 0.275 6.391 -1.627 1.00 0.00 C ATOM 0 H VAL A 66 1.699 7.591 1.286 1.00 0.00 H new ATOM 0 HA VAL A 66 0.954 9.026 -1.166 1.00 0.00 H new ATOM 0 HB VAL A 66 -0.712 6.871 0.200 1.00 0.00 H new ATOM 0 HG11 VAL A 66 -2.304 7.244 -1.638 1.00 0.00 H new ATOM 0 HG12 VAL A 66 -2.084 8.706 -0.646 1.00 0.00 H new ATOM 0 HG13 VAL A 66 -1.294 8.582 -2.236 1.00 0.00 H new ATOM 0 HG21 VAL A 66 -0.453 5.631 -1.912 1.00 0.00 H new ATOM 0 HG22 VAL A 66 0.635 6.902 -2.520 1.00 0.00 H new ATOM 0 HG23 VAL A 66 1.114 5.917 -1.117 1.00 0.00 H new ATOM 990 N ARG A 67 0.029 10.742 0.374 1.00 0.00 N ATOM 991 CA ARG A 67 -0.578 11.769 1.212 1.00 0.00 C ATOM 992 C ARG A 67 -1.932 12.195 0.655 1.00 0.00 C ATOM 993 O ARG A 67 -2.026 12.689 -0.469 1.00 0.00 O ATOM 994 CB ARG A 67 0.347 12.983 1.317 1.00 0.00 C ATOM 995 CG ARG A 67 1.320 12.909 2.483 1.00 0.00 C ATOM 996 CD ARG A 67 2.654 12.317 2.058 1.00 0.00 C ATOM 997 NE ARG A 67 3.356 13.174 1.107 1.00 0.00 N ATOM 998 CZ ARG A 67 4.666 13.119 0.896 1.00 0.00 C ATOM 999 NH1 ARG A 67 5.413 12.251 1.564 1.00 0.00 N ATOM 1000 NH2 ARG A 67 5.232 13.934 0.014 1.00 0.00 N ATOM 0 H ARG A 67 0.509 11.100 -0.452 1.00 0.00 H new ATOM 0 HA ARG A 67 -0.730 11.349 2.206 1.00 0.00 H new ATOM 0 HB2 ARG A 67 0.911 13.080 0.390 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -0.259 13.883 1.417 1.00 0.00 H new ATOM 0 HG2 ARG A 67 1.477 13.907 2.891 1.00 0.00 H new ATOM 0 HG3 ARG A 67 0.889 12.303 3.280 1.00 0.00 H new ATOM 0 HD2 ARG A 67 3.279 12.164 2.938 1.00 0.00 H new ATOM 0 HD3 ARG A 67 2.489 11.337 1.610 1.00 0.00 H new ATOM 0 HE ARG A 67 2.810 13.852 0.575 1.00 0.00 H new ATOM 0 HH11 ARG A 67 4.982 11.623 2.242 1.00 0.00 H new ATOM 0 HH12 ARG A 67 6.419 12.211 1.400 1.00 0.00 H new ATOM 0 HH21 ARG A 67 4.661 14.603 -0.502 1.00 0.00 H new ATOM 0 HH22 ARG A 67 6.238 13.891 -0.147 1.00 0.00 H new ATOM 1014 N PHE A 68 -2.980 11.999 1.448 1.00 0.00 N ATOM 1015 CA PHE A 68 -4.330 12.361 1.033 1.00 0.00 C ATOM 1016 C PHE A 68 -4.664 13.789 1.453 1.00 0.00 C ATOM 1017 O PHE A 68 -3.981 14.377 2.292 1.00 0.00 O ATOM 1018 CB PHE A 68 -5.349 11.390 1.635 1.00 0.00 C ATOM 1019 CG PHE A 68 -5.364 10.046 0.966 1.00 0.00 C ATOM 1020 CD1 PHE A 68 -4.398 9.099 1.264 1.00 0.00 C ATOM 1021 CD2 PHE A 68 -6.343 9.730 0.038 1.00 0.00 C ATOM 1022 CE1 PHE A 68 -4.408 7.860 0.650 1.00 0.00 C ATOM 1023 CE2 PHE A 68 -6.358 8.493 -0.579 1.00 0.00 C ATOM 1024 CZ PHE A 68 -5.389 7.557 -0.274 1.00 0.00 C ATOM 0 H PHE A 68 -2.920 11.592 2.381 1.00 0.00 H new ATOM 0 HA PHE A 68 -4.377 12.300 -0.054 1.00 0.00 H new ATOM 0 HB2 PHE A 68 -5.130 11.257 2.695 1.00 0.00 H new ATOM 0 HB3 PHE A 68 -6.343 11.832 1.568 1.00 0.00 H new ATOM 0 HD1 PHE A 68 -3.628 9.331 1.985 1.00 0.00 H new ATOM 0 HD2 PHE A 68 -7.103 10.458 -0.206 1.00 0.00 H new ATOM 0 HE1 PHE A 68 -3.650 7.130 0.893 1.00 0.00 H new ATOM 0 HE2 PHE A 68 -7.127 8.258 -1.300 1.00 0.00 H new ATOM 0 HZ PHE A 68 -5.398 6.591 -0.757 1.00 0.00 H new ATOM 1034 N SER A 69 -5.718 14.343 0.863 1.00 0.00 N ATOM 1035 CA SER A 69 -6.141 15.705 1.172 1.00 0.00 C ATOM 1036 C SER A 69 -7.219 15.708 2.250 1.00 0.00 C ATOM 1037 O SER A 69 -7.579 16.759 2.783 1.00 0.00 O ATOM 1038 CB SER A 69 -6.662 16.397 -0.089 1.00 0.00 C ATOM 1039 OG SER A 69 -6.680 17.805 0.073 1.00 0.00 O ATOM 0 H SER A 69 -6.295 13.870 0.168 1.00 0.00 H new ATOM 0 HA SER A 69 -5.276 16.252 1.547 1.00 0.00 H new ATOM 0 HB2 SER A 69 -6.032 16.133 -0.939 1.00 0.00 H new ATOM 0 HB3 SER A 69 -7.667 16.041 -0.314 1.00 0.00 H new ATOM 0 HG SER A 69 -7.030 18.028 0.961 1.00 0.00 H new ATOM 1045 N THR A 70 -7.732 14.523 2.569 1.00 0.00 N ATOM 1046 CA THR A 70 -8.769 14.388 3.583 1.00 0.00 C ATOM 1047 C THR A 70 -8.483 13.211 4.510 1.00 0.00 C ATOM 1048 O THR A 70 -8.568 12.053 4.103 1.00 0.00 O ATOM 1049 CB THR A 70 -10.158 14.197 2.944 1.00 0.00 C ATOM 1050 OG1 THR A 70 -10.119 13.120 2.002 1.00 0.00 O ATOM 1051 CG2 THR A 70 -10.613 15.471 2.248 1.00 0.00 C ATOM 0 H THR A 70 -7.445 13.644 2.139 1.00 0.00 H new ATOM 0 HA THR A 70 -8.767 15.312 4.162 1.00 0.00 H new ATOM 0 HB THR A 70 -10.869 13.961 3.736 1.00 0.00 H new ATOM 0 HG1 THR A 70 -10.752 12.423 2.275 1.00 0.00 H new ATOM 0 HG21 THR A 70 -11.596 15.312 1.804 1.00 0.00 H new ATOM 0 HG22 THR A 70 -10.669 16.282 2.974 1.00 0.00 H new ATOM 0 HG23 THR A 70 -9.900 15.733 1.466 1.00 0.00 H new ATOM 1059 N HIS A 71 -8.143 13.517 5.759 1.00 0.00 N ATOM 1060 CA HIS A 71 -7.845 12.484 6.744 1.00 0.00 C ATOM 1061 C HIS A 71 -8.761 11.277 6.559 1.00 0.00 C ATOM 1062 O HIS A 71 -8.334 10.134 6.719 1.00 0.00 O ATOM 1063 CB HIS A 71 -7.995 13.041 8.160 1.00 0.00 C ATOM 1064 CG HIS A 71 -7.509 12.108 9.226 1.00 0.00 C ATOM 1065 ND1 HIS A 71 -6.210 11.648 9.287 1.00 0.00 N ATOM 1066 CD2 HIS A 71 -8.155 11.549 10.276 1.00 0.00 C ATOM 1067 CE1 HIS A 71 -6.079 10.846 10.329 1.00 0.00 C ATOM 1068 NE2 HIS A 71 -7.244 10.769 10.946 1.00 0.00 N ATOM 0 H HIS A 71 -8.067 14.471 6.112 1.00 0.00 H new ATOM 0 HA HIS A 71 -6.814 12.162 6.596 1.00 0.00 H new ATOM 0 HB2 HIS A 71 -7.446 13.980 8.232 1.00 0.00 H new ATOM 0 HB3 HIS A 71 -9.045 13.271 8.341 1.00 0.00 H new ATOM 0 HD1 HIS A 71 -5.467 11.889 8.631 1.00 0.00 H new ATOM 0 HD2 HIS A 71 -9.193 11.690 10.538 1.00 0.00 H new ATOM 0 HE1 HIS A 71 -5.173 10.339 10.626 1.00 0.00 H new ATOM 1076 N GLU A 72 -10.020 11.541 6.225 1.00 0.00 N ATOM 1077 CA GLU A 72 -10.995 10.477 6.021 1.00 0.00 C ATOM 1078 C GLU A 72 -10.467 9.436 5.037 1.00 0.00 C ATOM 1079 O GLU A 72 -10.123 8.319 5.423 1.00 0.00 O ATOM 1080 CB GLU A 72 -12.316 11.054 5.511 1.00 0.00 C ATOM 1081 CG GLU A 72 -13.392 11.153 6.580 1.00 0.00 C ATOM 1082 CD GLU A 72 -14.672 11.779 6.063 1.00 0.00 C ATOM 1083 OE1 GLU A 72 -14.590 12.809 5.361 1.00 0.00 O ATOM 1084 OE2 GLU A 72 -15.758 11.238 6.361 1.00 0.00 O ATOM 0 H GLU A 72 -10.388 12.482 6.090 1.00 0.00 H new ATOM 0 HA GLU A 72 -11.168 9.990 6.981 1.00 0.00 H new ATOM 0 HB2 GLU A 72 -12.134 12.046 5.098 1.00 0.00 H new ATOM 0 HB3 GLU A 72 -12.683 10.432 4.695 1.00 0.00 H new ATOM 0 HG2 GLU A 72 -13.609 10.157 6.965 1.00 0.00 H new ATOM 0 HG3 GLU A 72 -13.015 11.743 7.416 1.00 0.00 H new ATOM 1091 N SER A 73 -10.409 9.813 3.764 1.00 0.00 N ATOM 1092 CA SER A 73 -9.928 8.913 2.722 1.00 0.00 C ATOM 1093 C SER A 73 -8.759 8.071 3.227 1.00 0.00 C ATOM 1094 O SER A 73 -8.825 6.843 3.243 1.00 0.00 O ATOM 1095 CB SER A 73 -9.502 9.708 1.487 1.00 0.00 C ATOM 1096 OG SER A 73 -10.410 10.764 1.222 1.00 0.00 O ATOM 0 H SER A 73 -10.689 10.735 3.429 1.00 0.00 H new ATOM 0 HA SER A 73 -10.745 8.244 2.450 1.00 0.00 H new ATOM 0 HB2 SER A 73 -8.502 10.114 1.639 1.00 0.00 H new ATOM 0 HB3 SER A 73 -9.449 9.044 0.624 1.00 0.00 H new ATOM 0 HG SER A 73 -9.911 11.594 1.071 1.00 0.00 H new ATOM 1102 N ALA A 74 -7.690 8.744 3.640 1.00 0.00 N ATOM 1103 CA ALA A 74 -6.506 8.061 4.147 1.00 0.00 C ATOM 1104 C ALA A 74 -6.890 6.936 5.101 1.00 0.00 C ATOM 1105 O ALA A 74 -6.364 5.826 5.012 1.00 0.00 O ATOM 1106 CB ALA A 74 -5.582 9.051 4.841 1.00 0.00 C ATOM 0 H ALA A 74 -7.620 9.762 3.633 1.00 0.00 H new ATOM 0 HA ALA A 74 -5.979 7.622 3.300 1.00 0.00 H new ATOM 0 HB1 ALA A 74 -4.702 8.527 5.215 1.00 0.00 H new ATOM 0 HB2 ALA A 74 -5.273 9.819 4.132 1.00 0.00 H new ATOM 0 HB3 ALA A 74 -6.108 9.517 5.674 1.00 0.00 H new ATOM 1112 N ALA A 75 -7.810 7.228 6.016 1.00 0.00 N ATOM 1113 CA ALA A 75 -8.265 6.240 6.985 1.00 0.00 C ATOM 1114 C ALA A 75 -8.960 5.072 6.294 1.00 0.00 C ATOM 1115 O ALA A 75 -8.648 3.909 6.554 1.00 0.00 O ATOM 1116 CB ALA A 75 -9.196 6.886 8.000 1.00 0.00 C ATOM 0 H ALA A 75 -8.254 8.142 6.105 1.00 0.00 H new ATOM 0 HA ALA A 75 -7.391 5.850 7.507 1.00 0.00 H new ATOM 0 HB1 ALA A 75 -9.528 6.136 8.718 1.00 0.00 H new ATOM 0 HB2 ALA A 75 -8.667 7.681 8.525 1.00 0.00 H new ATOM 0 HB3 ALA A 75 -10.061 7.304 7.486 1.00 0.00 H new ATOM 1122 N HIS A 76 -9.905 5.388 5.415 1.00 0.00 N ATOM 1123 CA HIS A 76 -10.645 4.365 4.686 1.00 0.00 C ATOM 1124 C HIS A 76 -9.693 3.419 3.960 1.00 0.00 C ATOM 1125 O HIS A 76 -9.752 2.203 4.140 1.00 0.00 O ATOM 1126 CB HIS A 76 -11.602 5.012 3.685 1.00 0.00 C ATOM 1127 CG HIS A 76 -12.863 5.527 4.308 1.00 0.00 C ATOM 1128 ND1 HIS A 76 -13.777 4.710 4.941 1.00 0.00 N ATOM 1129 CD2 HIS A 76 -13.360 6.782 4.394 1.00 0.00 C ATOM 1130 CE1 HIS A 76 -14.781 5.442 5.389 1.00 0.00 C ATOM 1131 NE2 HIS A 76 -14.553 6.703 5.070 1.00 0.00 N ATOM 0 H HIS A 76 -10.177 6.345 5.190 1.00 0.00 H new ATOM 0 HA HIS A 76 -11.223 3.787 5.407 1.00 0.00 H new ATOM 0 HB2 HIS A 76 -11.091 5.835 3.186 1.00 0.00 H new ATOM 0 HB3 HIS A 76 -11.858 4.283 2.916 1.00 0.00 H new ATOM 0 HD2 HIS A 76 -12.904 7.680 4.004 1.00 0.00 H new ATOM 0 HE1 HIS A 76 -15.642 5.072 5.925 1.00 0.00 H new ATOM 0 HE2 HIS A 76 -15.163 7.490 5.290 1.00 0.00 H new ATOM 1139 N ALA A 77 -8.816 3.987 3.137 1.00 0.00 N ATOM 1140 CA ALA A 77 -7.851 3.194 2.385 1.00 0.00 C ATOM 1141 C ALA A 77 -7.026 2.310 3.313 1.00 0.00 C ATOM 1142 O ALA A 77 -6.730 1.159 2.987 1.00 0.00 O ATOM 1143 CB ALA A 77 -6.942 4.104 1.572 1.00 0.00 C ATOM 0 H ALA A 77 -8.754 4.992 2.975 1.00 0.00 H new ATOM 0 HA ALA A 77 -8.401 2.545 1.704 1.00 0.00 H new ATOM 0 HB1 ALA A 77 -6.226 3.500 1.015 1.00 0.00 H new ATOM 0 HB2 ALA A 77 -7.542 4.689 0.875 1.00 0.00 H new ATOM 0 HB3 ALA A 77 -6.406 4.776 2.242 1.00 0.00 H new ATOM 1149 N ILE A 78 -6.656 2.852 4.467 1.00 0.00 N ATOM 1150 CA ILE A 78 -5.865 2.111 5.442 1.00 0.00 C ATOM 1151 C ILE A 78 -6.659 0.947 6.023 1.00 0.00 C ATOM 1152 O ILE A 78 -6.329 -0.218 5.800 1.00 0.00 O ATOM 1153 CB ILE A 78 -5.391 3.020 6.590 1.00 0.00 C ATOM 1154 CG1 ILE A 78 -4.357 4.027 6.081 1.00 0.00 C ATOM 1155 CG2 ILE A 78 -4.811 2.184 7.722 1.00 0.00 C ATOM 1156 CD1 ILE A 78 -4.157 5.207 7.004 1.00 0.00 C ATOM 0 H ILE A 78 -6.891 3.803 4.751 1.00 0.00 H new ATOM 0 HA ILE A 78 -4.994 1.724 4.913 1.00 0.00 H new ATOM 0 HB ILE A 78 -6.249 3.572 6.974 1.00 0.00 H new ATOM 0 HG12 ILE A 78 -3.403 3.518 5.944 1.00 0.00 H new ATOM 0 HG13 ILE A 78 -4.668 4.391 5.102 1.00 0.00 H new ATOM 0 HG21 ILE A 78 -4.480 2.841 8.527 1.00 0.00 H new ATOM 0 HG22 ILE A 78 -5.574 1.504 8.100 1.00 0.00 H new ATOM 0 HG23 ILE A 78 -3.963 1.608 7.351 1.00 0.00 H new ATOM 0 HD11 ILE A 78 -3.411 5.879 6.580 1.00 0.00 H new ATOM 0 HD12 ILE A 78 -5.100 5.741 7.122 1.00 0.00 H new ATOM 0 HD13 ILE A 78 -3.816 4.854 7.977 1.00 0.00 H new ATOM 1168 N VAL A 79 -7.711 1.269 6.770 1.00 0.00 N ATOM 1169 CA VAL A 79 -8.555 0.251 7.383 1.00 0.00 C ATOM 1170 C VAL A 79 -8.756 -0.934 6.444 1.00 0.00 C ATOM 1171 O VAL A 79 -8.867 -2.076 6.886 1.00 0.00 O ATOM 1172 CB VAL A 79 -9.932 0.822 7.771 1.00 0.00 C ATOM 1173 CG1 VAL A 79 -9.785 1.871 8.863 1.00 0.00 C ATOM 1174 CG2 VAL A 79 -10.630 1.405 6.552 1.00 0.00 C ATOM 0 H VAL A 79 -7.999 2.228 6.965 1.00 0.00 H new ATOM 0 HA VAL A 79 -8.042 -0.085 8.284 1.00 0.00 H new ATOM 0 HB VAL A 79 -10.547 0.010 8.159 1.00 0.00 H new ATOM 0 HG11 VAL A 79 -10.767 2.264 9.125 1.00 0.00 H new ATOM 0 HG12 VAL A 79 -9.329 1.418 9.743 1.00 0.00 H new ATOM 0 HG13 VAL A 79 -9.153 2.684 8.504 1.00 0.00 H new ATOM 0 HG21 VAL A 79 -11.601 1.804 6.845 1.00 0.00 H new ATOM 0 HG22 VAL A 79 -10.021 2.205 6.132 1.00 0.00 H new ATOM 0 HG23 VAL A 79 -10.769 0.624 5.804 1.00 0.00 H new ATOM 1184 N SER A 80 -8.801 -0.651 5.146 1.00 0.00 N ATOM 1185 CA SER A 80 -8.992 -1.694 4.144 1.00 0.00 C ATOM 1186 C SER A 80 -7.649 -2.239 3.665 1.00 0.00 C ATOM 1187 O SER A 80 -7.278 -3.370 3.979 1.00 0.00 O ATOM 1188 CB SER A 80 -9.786 -1.149 2.955 1.00 0.00 C ATOM 1189 OG SER A 80 -10.281 -2.202 2.146 1.00 0.00 O ATOM 0 H SER A 80 -8.708 0.290 4.764 1.00 0.00 H new ATOM 0 HA SER A 80 -9.552 -2.508 4.604 1.00 0.00 H new ATOM 0 HB2 SER A 80 -10.617 -0.542 3.316 1.00 0.00 H new ATOM 0 HB3 SER A 80 -9.150 -0.496 2.358 1.00 0.00 H new ATOM 0 HG SER A 80 -10.786 -1.827 1.394 1.00 0.00 H new ATOM 1195 N VAL A 81 -6.925 -1.426 2.902 1.00 0.00 N ATOM 1196 CA VAL A 81 -5.624 -1.826 2.380 1.00 0.00 C ATOM 1197 C VAL A 81 -4.815 -2.573 3.433 1.00 0.00 C ATOM 1198 O VAL A 81 -4.280 -3.649 3.171 1.00 0.00 O ATOM 1199 CB VAL A 81 -4.815 -0.606 1.897 1.00 0.00 C ATOM 1200 CG1 VAL A 81 -3.376 -1.002 1.603 1.00 0.00 C ATOM 1201 CG2 VAL A 81 -5.468 0.014 0.671 1.00 0.00 C ATOM 0 H VAL A 81 -7.217 -0.487 2.632 1.00 0.00 H new ATOM 0 HA VAL A 81 -5.812 -2.487 1.534 1.00 0.00 H new ATOM 0 HB VAL A 81 -4.806 0.140 2.692 1.00 0.00 H new ATOM 0 HG11 VAL A 81 -2.820 -0.128 1.263 1.00 0.00 H new ATOM 0 HG12 VAL A 81 -2.915 -1.396 2.509 1.00 0.00 H new ATOM 0 HG13 VAL A 81 -3.360 -1.766 0.826 1.00 0.00 H new ATOM 0 HG21 VAL A 81 -4.884 0.874 0.343 1.00 0.00 H new ATOM 0 HG22 VAL A 81 -5.510 -0.723 -0.131 1.00 0.00 H new ATOM 0 HG23 VAL A 81 -6.479 0.336 0.921 1.00 0.00 H new ATOM 1211 N ASN A 82 -4.731 -1.997 4.627 1.00 0.00 N ATOM 1212 CA ASN A 82 -3.988 -2.608 5.722 1.00 0.00 C ATOM 1213 C ASN A 82 -4.384 -4.071 5.898 1.00 0.00 C ATOM 1214 O ASN A 82 -5.296 -4.390 6.661 1.00 0.00 O ATOM 1215 CB ASN A 82 -4.231 -1.842 7.024 1.00 0.00 C ATOM 1216 CG ASN A 82 -3.726 -2.593 8.240 1.00 0.00 C ATOM 1217 OD1 ASN A 82 -2.608 -3.107 8.247 1.00 0.00 O ATOM 1218 ND2 ASN A 82 -4.552 -2.662 9.277 1.00 0.00 N ATOM 0 H ASN A 82 -5.169 -1.106 4.861 1.00 0.00 H new ATOM 0 HA ASN A 82 -2.927 -2.563 5.476 1.00 0.00 H new ATOM 0 HB2 ASN A 82 -3.737 -0.872 6.969 1.00 0.00 H new ATOM 0 HB3 ASN A 82 -5.298 -1.651 7.136 1.00 0.00 H new ATOM 0 HD21 ASN A 82 -4.268 -3.156 10.123 1.00 0.00 H new ATOM 0 HD22 ASN A 82 -5.470 -2.221 9.228 1.00 0.00 H new ATOM 1225 N GLY A 83 -3.693 -4.957 5.187 1.00 0.00 N ATOM 1226 CA GLY A 83 -3.987 -6.374 5.279 1.00 0.00 C ATOM 1227 C GLY A 83 -4.445 -6.959 3.958 1.00 0.00 C ATOM 1228 O GLY A 83 -5.016 -8.049 3.916 1.00 0.00 O ATOM 0 H GLY A 83 -2.934 -4.718 4.549 1.00 0.00 H new ATOM 0 HA2 GLY A 83 -3.098 -6.905 5.619 1.00 0.00 H new ATOM 0 HA3 GLY A 83 -4.760 -6.533 6.031 1.00 0.00 H new ATOM 1232 N THR A 84 -4.195 -6.231 2.873 1.00 0.00 N ATOM 1233 CA THR A 84 -4.589 -6.682 1.544 1.00 0.00 C ATOM 1234 C THR A 84 -3.398 -7.251 0.782 1.00 0.00 C ATOM 1235 O THR A 84 -2.245 -7.028 1.152 1.00 0.00 O ATOM 1236 CB THR A 84 -5.209 -5.536 0.722 1.00 0.00 C ATOM 1237 OG1 THR A 84 -4.247 -4.491 0.534 1.00 0.00 O ATOM 1238 CG2 THR A 84 -6.442 -4.978 1.417 1.00 0.00 C ATOM 0 H THR A 84 -3.722 -5.327 2.889 1.00 0.00 H new ATOM 0 HA THR A 84 -5.336 -7.464 1.684 1.00 0.00 H new ATOM 0 HB THR A 84 -5.506 -5.934 -0.248 1.00 0.00 H new ATOM 0 HG1 THR A 84 -4.119 -4.009 1.378 1.00 0.00 H new ATOM 0 HG21 THR A 84 -6.863 -4.170 0.818 1.00 0.00 H new ATOM 0 HG22 THR A 84 -7.184 -5.768 1.532 1.00 0.00 H new ATOM 0 HG23 THR A 84 -6.164 -4.595 2.399 1.00 0.00 H new ATOM 1246 N THR A 85 -3.683 -7.989 -0.288 1.00 0.00 N ATOM 1247 CA THR A 85 -2.634 -8.591 -1.102 1.00 0.00 C ATOM 1248 C THR A 85 -2.683 -8.070 -2.533 1.00 0.00 C ATOM 1249 O THR A 85 -3.591 -8.406 -3.296 1.00 0.00 O ATOM 1250 CB THR A 85 -2.752 -10.126 -1.123 1.00 0.00 C ATOM 1251 OG1 THR A 85 -2.952 -10.621 0.207 1.00 0.00 O ATOM 1252 CG2 THR A 85 -1.503 -10.756 -1.721 1.00 0.00 C ATOM 0 H THR A 85 -4.631 -8.184 -0.610 1.00 0.00 H new ATOM 0 HA THR A 85 -1.682 -8.313 -0.649 1.00 0.00 H new ATOM 0 HB THR A 85 -3.608 -10.394 -1.742 1.00 0.00 H new ATOM 0 HG1 THR A 85 -3.028 -11.598 0.185 1.00 0.00 H new ATOM 0 HG21 THR A 85 -1.609 -11.841 -1.725 1.00 0.00 H new ATOM 0 HG22 THR A 85 -1.370 -10.400 -2.743 1.00 0.00 H new ATOM 0 HG23 THR A 85 -0.634 -10.479 -1.124 1.00 0.00 H new ATOM 1260 N ILE A 86 -1.702 -7.249 -2.893 1.00 0.00 N ATOM 1261 CA ILE A 86 -1.633 -6.683 -4.235 1.00 0.00 C ATOM 1262 C ILE A 86 -0.551 -7.367 -5.064 1.00 0.00 C ATOM 1263 O ILE A 86 0.606 -7.441 -4.653 1.00 0.00 O ATOM 1264 CB ILE A 86 -1.353 -5.170 -4.193 1.00 0.00 C ATOM 1265 CG1 ILE A 86 -2.546 -4.423 -3.591 1.00 0.00 C ATOM 1266 CG2 ILE A 86 -1.046 -4.649 -5.590 1.00 0.00 C ATOM 1267 CD1 ILE A 86 -2.274 -2.959 -3.331 1.00 0.00 C ATOM 0 H ILE A 86 -0.944 -6.961 -2.274 1.00 0.00 H new ATOM 0 HA ILE A 86 -2.604 -6.851 -4.700 1.00 0.00 H new ATOM 0 HB ILE A 86 -0.483 -4.995 -3.561 1.00 0.00 H new ATOM 0 HG12 ILE A 86 -3.398 -4.512 -4.266 1.00 0.00 H new ATOM 0 HG13 ILE A 86 -2.830 -4.903 -2.655 1.00 0.00 H new ATOM 0 HG21 ILE A 86 -0.850 -3.578 -5.544 1.00 0.00 H new ATOM 0 HG22 ILE A 86 -0.169 -5.162 -5.985 1.00 0.00 H new ATOM 0 HG23 ILE A 86 -1.899 -4.834 -6.243 1.00 0.00 H new ATOM 0 HD11 ILE A 86 -3.163 -2.494 -2.905 1.00 0.00 H new ATOM 0 HD12 ILE A 86 -1.443 -2.862 -2.632 1.00 0.00 H new ATOM 0 HD13 ILE A 86 -2.020 -2.464 -4.268 1.00 0.00 H new ATOM 1279 N GLU A 87 -0.938 -7.863 -6.236 1.00 0.00 N ATOM 1280 CA GLU A 87 0.000 -8.540 -7.124 1.00 0.00 C ATOM 1281 C GLU A 87 0.667 -9.717 -6.417 1.00 0.00 C ATOM 1282 O GLU A 87 1.763 -10.136 -6.785 1.00 0.00 O ATOM 1283 CB GLU A 87 1.066 -7.559 -7.619 1.00 0.00 C ATOM 1284 CG GLU A 87 0.515 -6.467 -8.521 1.00 0.00 C ATOM 1285 CD GLU A 87 0.268 -6.950 -9.937 1.00 0.00 C ATOM 1286 OE1 GLU A 87 -0.470 -7.943 -10.105 1.00 0.00 O ATOM 1287 OE2 GLU A 87 0.812 -6.334 -10.878 1.00 0.00 O ATOM 0 H GLU A 87 -1.892 -7.809 -6.592 1.00 0.00 H new ATOM 0 HA GLU A 87 -0.559 -8.921 -7.978 1.00 0.00 H new ATOM 0 HB2 GLU A 87 1.551 -7.098 -6.759 1.00 0.00 H new ATOM 0 HB3 GLU A 87 1.834 -8.112 -8.159 1.00 0.00 H new ATOM 0 HG2 GLU A 87 -0.418 -6.091 -8.101 1.00 0.00 H new ATOM 0 HG3 GLU A 87 1.215 -5.631 -8.543 1.00 0.00 H new ATOM 1294 N GLY A 88 -0.006 -10.245 -5.399 1.00 0.00 N ATOM 1295 CA GLY A 88 0.535 -11.368 -4.656 1.00 0.00 C ATOM 1296 C GLY A 88 1.466 -10.932 -3.541 1.00 0.00 C ATOM 1297 O GLY A 88 2.225 -11.739 -3.004 1.00 0.00 O ATOM 0 H GLY A 88 -0.916 -9.915 -5.076 1.00 0.00 H new ATOM 0 HA2 GLY A 88 -0.285 -11.949 -4.234 1.00 0.00 H new ATOM 0 HA3 GLY A 88 1.074 -12.026 -5.338 1.00 0.00 H new ATOM 1301 N HIS A 89 1.408 -9.650 -3.193 1.00 0.00 N ATOM 1302 CA HIS A 89 2.254 -9.108 -2.135 1.00 0.00 C ATOM 1303 C HIS A 89 1.411 -8.399 -1.078 1.00 0.00 C ATOM 1304 O HIS A 89 0.661 -7.472 -1.385 1.00 0.00 O ATOM 1305 CB HIS A 89 3.280 -8.137 -2.720 1.00 0.00 C ATOM 1306 CG HIS A 89 4.151 -8.751 -3.773 1.00 0.00 C ATOM 1307 ND1 HIS A 89 5.232 -9.556 -3.481 1.00 0.00 N ATOM 1308 CD2 HIS A 89 4.094 -8.675 -5.124 1.00 0.00 C ATOM 1309 CE1 HIS A 89 5.804 -9.946 -4.606 1.00 0.00 C ATOM 1310 NE2 HIS A 89 5.132 -9.426 -5.617 1.00 0.00 N ATOM 0 H HIS A 89 0.786 -8.968 -3.627 1.00 0.00 H new ATOM 0 HA HIS A 89 2.779 -9.938 -1.662 1.00 0.00 H new ATOM 0 HB2 HIS A 89 2.757 -7.281 -3.146 1.00 0.00 H new ATOM 0 HB3 HIS A 89 3.909 -7.757 -1.915 1.00 0.00 H new ATOM 0 HD2 HIS A 89 3.368 -8.126 -5.705 1.00 0.00 H new ATOM 0 HE1 HIS A 89 6.673 -10.582 -4.685 1.00 0.00 H new ATOM 0 HE2 HIS A 89 5.349 -9.561 -6.604 1.00 0.00 H new ATOM 1318 N VAL A 90 1.541 -8.842 0.169 1.00 0.00 N ATOM 1319 CA VAL A 90 0.793 -8.250 1.272 1.00 0.00 C ATOM 1320 C VAL A 90 1.257 -6.824 1.548 1.00 0.00 C ATOM 1321 O VAL A 90 2.380 -6.603 2.002 1.00 0.00 O ATOM 1322 CB VAL A 90 0.937 -9.083 2.559 1.00 0.00 C ATOM 1323 CG1 VAL A 90 2.386 -9.494 2.770 1.00 0.00 C ATOM 1324 CG2 VAL A 90 0.416 -8.307 3.758 1.00 0.00 C ATOM 0 H VAL A 90 2.157 -9.608 0.440 1.00 0.00 H new ATOM 0 HA VAL A 90 -0.255 -8.237 0.972 1.00 0.00 H new ATOM 0 HB VAL A 90 0.339 -9.988 2.453 1.00 0.00 H new ATOM 0 HG11 VAL A 90 2.468 -10.082 3.684 1.00 0.00 H new ATOM 0 HG12 VAL A 90 2.722 -10.092 1.923 1.00 0.00 H new ATOM 0 HG13 VAL A 90 3.008 -8.603 2.854 1.00 0.00 H new ATOM 0 HG21 VAL A 90 0.526 -8.912 4.658 1.00 0.00 H new ATOM 0 HG22 VAL A 90 0.985 -7.384 3.869 1.00 0.00 H new ATOM 0 HG23 VAL A 90 -0.637 -8.068 3.607 1.00 0.00 H new ATOM 1334 N VAL A 91 0.386 -5.860 1.273 1.00 0.00 N ATOM 1335 CA VAL A 91 0.704 -4.455 1.492 1.00 0.00 C ATOM 1336 C VAL A 91 0.396 -4.039 2.926 1.00 0.00 C ATOM 1337 O VAL A 91 -0.484 -4.607 3.574 1.00 0.00 O ATOM 1338 CB VAL A 91 -0.076 -3.543 0.526 1.00 0.00 C ATOM 1339 CG1 VAL A 91 0.293 -3.854 -0.916 1.00 0.00 C ATOM 1340 CG2 VAL A 91 -1.574 -3.694 0.746 1.00 0.00 C ATOM 0 H VAL A 91 -0.548 -6.027 0.897 1.00 0.00 H new ATOM 0 HA VAL A 91 1.772 -4.340 1.304 1.00 0.00 H new ATOM 0 HB VAL A 91 0.196 -2.508 0.730 1.00 0.00 H new ATOM 0 HG11 VAL A 91 -0.268 -3.200 -1.584 1.00 0.00 H new ATOM 0 HG12 VAL A 91 1.361 -3.692 -1.061 1.00 0.00 H new ATOM 0 HG13 VAL A 91 0.050 -4.893 -1.138 1.00 0.00 H new ATOM 0 HG21 VAL A 91 -2.111 -3.043 0.056 1.00 0.00 H new ATOM 0 HG22 VAL A 91 -1.865 -4.729 0.569 1.00 0.00 H new ATOM 0 HG23 VAL A 91 -1.821 -3.418 1.771 1.00 0.00 H new ATOM 1350 N LYS A 92 1.124 -3.042 3.418 1.00 0.00 N ATOM 1351 CA LYS A 92 0.929 -2.548 4.775 1.00 0.00 C ATOM 1352 C LYS A 92 0.576 -1.063 4.767 1.00 0.00 C ATOM 1353 O LYS A 92 1.397 -0.223 4.399 1.00 0.00 O ATOM 1354 CB LYS A 92 2.190 -2.779 5.611 1.00 0.00 C ATOM 1355 CG LYS A 92 2.092 -3.977 6.539 1.00 0.00 C ATOM 1356 CD LYS A 92 3.458 -4.587 6.807 1.00 0.00 C ATOM 1357 CE LYS A 92 3.340 -5.924 7.523 1.00 0.00 C ATOM 1358 NZ LYS A 92 3.682 -7.064 6.628 1.00 0.00 N ATOM 0 H LYS A 92 1.856 -2.560 2.896 1.00 0.00 H new ATOM 0 HA LYS A 92 0.100 -3.099 5.220 1.00 0.00 H new ATOM 0 HB2 LYS A 92 3.039 -2.917 4.942 1.00 0.00 H new ATOM 0 HB3 LYS A 92 2.392 -1.887 6.203 1.00 0.00 H new ATOM 0 HG2 LYS A 92 1.637 -3.672 7.482 1.00 0.00 H new ATOM 0 HG3 LYS A 92 1.437 -4.728 6.097 1.00 0.00 H new ATOM 0 HD2 LYS A 92 3.988 -4.723 5.864 1.00 0.00 H new ATOM 0 HD3 LYS A 92 4.052 -3.901 7.411 1.00 0.00 H new ATOM 0 HE2 LYS A 92 4.001 -5.932 8.390 1.00 0.00 H new ATOM 0 HE3 LYS A 92 2.323 -6.048 7.896 1.00 0.00 H new ATOM 0 HZ1 LYS A 92 3.590 -7.957 7.153 1.00 0.00 H new ATOM 0 HZ2 LYS A 92 3.035 -7.072 5.814 1.00 0.00 H new ATOM 0 HZ3 LYS A 92 4.661 -6.960 6.292 1.00 0.00 H new ATOM 1372 N CYS A 93 -0.647 -0.749 5.178 1.00 0.00 N ATOM 1373 CA CYS A 93 -1.109 0.634 5.219 1.00 0.00 C ATOM 1374 C CYS A 93 -0.984 1.208 6.627 1.00 0.00 C ATOM 1375 O CYS A 93 -1.630 0.730 7.561 1.00 0.00 O ATOM 1376 CB CYS A 93 -2.559 0.725 4.744 1.00 0.00 C ATOM 1377 SG CYS A 93 -2.809 1.836 3.339 1.00 0.00 S ATOM 0 H CYS A 93 -1.337 -1.433 5.488 1.00 0.00 H new ATOM 0 HA CYS A 93 -0.479 1.221 4.550 1.00 0.00 H new ATOM 0 HB2 CYS A 93 -2.903 -0.272 4.470 1.00 0.00 H new ATOM 0 HB3 CYS A 93 -3.181 1.061 5.574 1.00 0.00 H new ATOM 0 HG CYS A 93 -3.482 2.879 3.725 1.00 0.00 H new ATOM 1383 N TYR A 94 -0.150 2.230 6.772 1.00 0.00 N ATOM 1384 CA TYR A 94 0.062 2.866 8.067 1.00 0.00 C ATOM 1385 C TYR A 94 -0.104 4.379 7.966 1.00 0.00 C ATOM 1386 O TYR A 94 -0.343 4.917 6.885 1.00 0.00 O ATOM 1387 CB TYR A 94 1.455 2.529 8.602 1.00 0.00 C ATOM 1388 CG TYR A 94 1.665 1.053 8.857 1.00 0.00 C ATOM 1389 CD1 TYR A 94 0.728 0.308 9.561 1.00 0.00 C ATOM 1390 CD2 TYR A 94 2.802 0.404 8.391 1.00 0.00 C ATOM 1391 CE1 TYR A 94 0.916 -1.039 9.796 1.00 0.00 C ATOM 1392 CE2 TYR A 94 2.999 -0.945 8.620 1.00 0.00 C ATOM 1393 CZ TYR A 94 2.054 -1.661 9.323 1.00 0.00 C ATOM 1394 OH TYR A 94 2.244 -3.004 9.555 1.00 0.00 O ATOM 0 H TYR A 94 0.391 2.637 6.009 1.00 0.00 H new ATOM 0 HA TYR A 94 -0.688 2.482 8.758 1.00 0.00 H new ATOM 0 HB2 TYR A 94 2.203 2.876 7.889 1.00 0.00 H new ATOM 0 HB3 TYR A 94 1.621 3.077 9.530 1.00 0.00 H new ATOM 0 HD1 TYR A 94 -0.164 0.791 9.931 1.00 0.00 H new ATOM 0 HD2 TYR A 94 3.544 0.963 7.841 1.00 0.00 H new ATOM 0 HE1 TYR A 94 0.177 -1.603 10.346 1.00 0.00 H new ATOM 0 HE2 TYR A 94 3.888 -1.435 8.250 1.00 0.00 H new ATOM 0 HH TYR A 94 1.375 -3.453 9.609 1.00 0.00 H new ATOM 1404 N TRP A 95 0.025 5.058 9.099 1.00 0.00 N ATOM 1405 CA TRP A 95 -0.109 6.510 9.139 1.00 0.00 C ATOM 1406 C TRP A 95 1.244 7.188 8.950 1.00 0.00 C ATOM 1407 O TRP A 95 1.909 7.549 9.921 1.00 0.00 O ATOM 1408 CB TRP A 95 -0.733 6.949 10.466 1.00 0.00 C ATOM 1409 CG TRP A 95 -2.229 6.893 10.466 1.00 0.00 C ATOM 1410 CD1 TRP A 95 -3.023 6.159 11.303 1.00 0.00 C ATOM 1411 CD2 TRP A 95 -3.114 7.596 9.586 1.00 0.00 C ATOM 1412 NE1 TRP A 95 -4.346 6.365 10.996 1.00 0.00 N ATOM 1413 CE2 TRP A 95 -4.429 7.242 9.947 1.00 0.00 C ATOM 1414 CE3 TRP A 95 -2.923 8.491 8.530 1.00 0.00 C ATOM 1415 CZ2 TRP A 95 -5.544 7.753 9.288 1.00 0.00 C ATOM 1416 CZ3 TRP A 95 -4.031 8.996 7.876 1.00 0.00 C ATOM 1417 CH2 TRP A 95 -5.328 8.627 8.258 1.00 0.00 C ATOM 0 H TRP A 95 0.222 4.627 10.002 1.00 0.00 H new ATOM 0 HA TRP A 95 -0.762 6.812 8.321 1.00 0.00 H new ATOM 0 HB2 TRP A 95 -0.353 6.313 11.266 1.00 0.00 H new ATOM 0 HB3 TRP A 95 -0.415 7.967 10.690 1.00 0.00 H new ATOM 0 HD1 TRP A 95 -2.663 5.512 12.090 1.00 0.00 H new ATOM 0 HE1 TRP A 95 -5.139 5.934 11.472 1.00 0.00 H new ATOM 0 HE3 TRP A 95 -1.927 8.783 8.230 1.00 0.00 H new ATOM 0 HZ2 TRP A 95 -6.544 7.469 9.580 1.00 0.00 H new ATOM 0 HZ3 TRP A 95 -3.895 9.687 7.057 1.00 0.00 H new ATOM 0 HH2 TRP A 95 -6.174 9.041 7.729 1.00 0.00 H new ATOM 1428 N GLY A 96 1.646 7.358 7.694 1.00 0.00 N ATOM 1429 CA GLY A 96 2.918 7.992 7.402 1.00 0.00 C ATOM 1430 C GLY A 96 3.264 9.082 8.396 1.00 0.00 C ATOM 1431 O GLY A 96 2.613 10.126 8.436 1.00 0.00 O ATOM 0 H GLY A 96 1.113 7.068 6.874 1.00 0.00 H new ATOM 0 HA2 GLY A 96 3.705 7.238 7.405 1.00 0.00 H new ATOM 0 HA3 GLY A 96 2.887 8.416 6.398 1.00 0.00 H new