USER MOD reduce.3.24.130724 H: found=0, std=0, add=618, rem=0, adj=22 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 30 CYS SG : rot -168:sc= 0.0625 USER MOD Set 1.2: A 93 CYS SG : rot -160:sc= -1.68 USER MOD Set 2.1: A 26 CYS SG : rot 150:sc= -1.92 USER MOD Set 2.2: A 71 HIS : no HE2:sc= -13.4! C(o=-15!,f=-17!) USER MOD Set 3.1: A 25 ASN : amide:sc= -1.03 K(o=-0.94,f=-0.3) USER MOD Set 3.2: A 27 THR OG1 : rot 96:sc= 0.0931 USER MOD Single : A 19 ASN : amide:sc= -1.96! C(o=-2!,f=-3.4!) USER MOD Single : A 20 GLN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 21 SER OG : rot -150:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= -0.829 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 TYR OH : rot 171:sc= -1.26 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 X(o=0,f=0) USER MOD Single : A 42 MET CE :methyl 168:sc= -1.3 (180deg=-1.81) USER MOD Single : A 44 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 45 THR OG1 : rot 74:sc= 0.988 USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 51 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 53 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 TYR OH : rot -64:sc= 0.859 USER MOD Single : A 64 SER OG : rot 38:sc= -0.0345 USER MOD Single : A 69 SER OG : rot 180:sc= -0.0219 USER MOD Single : A 70 THR OG1 : rot 180:sc= -0.751 USER MOD Single : A 73 SER OG : rot 180:sc= 0 USER MOD Single : A 76 HIS : no HD1:sc= -0.162 X(o=-0.16,f=-0.38) USER MOD Single : A 80 SER OG : rot 180:sc= 0 USER MOD Single : A 82 ASN : amide:sc= -0.168 X(o=-0.17,f=0) USER MOD Single : A 84 THR OG1 : rot -70:sc= 0.67 USER MOD Single : A 85 THR OG1 : rot 180:sc= 0 USER MOD Single : A 89 HIS : no HD1:sc= -0.0582 X(o=-0.058,f=0) USER MOD Single : A 92 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 94 TYR OH : rot 15:sc= -2.04 USER MOD ----------------------------------------------------------------- ATOM 176 N PHE A 14 -11.781 2.011 11.756 1.00 0.00 N ATOM 177 CA PHE A 14 -11.692 3.303 11.087 1.00 0.00 C ATOM 178 C PHE A 14 -11.719 4.444 12.100 1.00 0.00 C ATOM 179 O PHE A 14 -10.967 5.411 11.981 1.00 0.00 O ATOM 180 CB PHE A 14 -12.840 3.465 10.088 1.00 0.00 C ATOM 181 CG PHE A 14 -13.094 4.892 9.693 1.00 0.00 C ATOM 182 CD1 PHE A 14 -13.708 5.768 10.574 1.00 0.00 C ATOM 183 CD2 PHE A 14 -12.721 5.355 8.442 1.00 0.00 C ATOM 184 CE1 PHE A 14 -13.944 7.082 10.212 1.00 0.00 C ATOM 185 CE2 PHE A 14 -12.954 6.668 8.076 1.00 0.00 C ATOM 186 CZ PHE A 14 -13.565 7.532 8.963 1.00 0.00 C ATOM 0 HA PHE A 14 -10.744 3.341 10.550 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -12.618 2.883 9.194 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -13.750 3.049 10.521 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -14.005 5.421 11.553 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -12.243 4.683 7.745 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -14.425 7.756 10.906 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -12.658 7.017 7.098 1.00 0.00 H new ATOM 0 HZ PHE A 14 -13.746 8.558 8.680 1.00 0.00 H new ATOM 196 N GLU A 15 -12.592 4.323 13.095 1.00 0.00 N ATOM 197 CA GLU A 15 -12.719 5.343 14.128 1.00 0.00 C ATOM 198 C GLU A 15 -11.393 5.550 14.855 1.00 0.00 C ATOM 199 O GLU A 15 -10.993 6.682 15.128 1.00 0.00 O ATOM 200 CB GLU A 15 -13.807 4.953 15.131 1.00 0.00 C ATOM 201 CG GLU A 15 -15.215 5.259 14.650 1.00 0.00 C ATOM 202 CD GLU A 15 -16.270 4.451 15.381 1.00 0.00 C ATOM 203 OE1 GLU A 15 -16.609 4.817 16.526 1.00 0.00 O ATOM 204 OE2 GLU A 15 -16.755 3.452 14.810 1.00 0.00 O ATOM 0 H GLU A 15 -13.222 3.528 13.207 1.00 0.00 H new ATOM 0 HA GLU A 15 -12.999 6.279 13.645 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -13.728 3.887 15.344 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -13.630 5.479 16.069 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -15.418 6.321 14.785 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -15.282 5.055 13.581 1.00 0.00 H new ATOM 211 N ASP A 16 -10.717 4.450 15.164 1.00 0.00 N ATOM 212 CA ASP A 16 -9.436 4.509 15.859 1.00 0.00 C ATOM 213 C ASP A 16 -8.329 4.974 14.918 1.00 0.00 C ATOM 214 O ASP A 16 -7.383 5.642 15.337 1.00 0.00 O ATOM 215 CB ASP A 16 -9.083 3.140 16.442 1.00 0.00 C ATOM 216 CG ASP A 16 -8.718 3.213 17.911 1.00 0.00 C ATOM 217 OD1 ASP A 16 -9.461 3.864 18.675 1.00 0.00 O ATOM 218 OD2 ASP A 16 -7.689 2.620 18.298 1.00 0.00 O ATOM 0 H ASP A 16 -11.034 3.506 14.944 1.00 0.00 H new ATOM 0 HA ASP A 16 -9.525 5.229 16.672 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -9.929 2.465 16.314 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -8.249 2.715 15.884 1.00 0.00 H new ATOM 223 N VAL A 17 -8.453 4.616 13.644 1.00 0.00 N ATOM 224 CA VAL A 17 -7.464 4.998 12.642 1.00 0.00 C ATOM 225 C VAL A 17 -7.540 6.488 12.334 1.00 0.00 C ATOM 226 O VAL A 17 -6.520 7.142 12.119 1.00 0.00 O ATOM 227 CB VAL A 17 -7.652 4.203 11.336 1.00 0.00 C ATOM 228 CG1 VAL A 17 -6.624 4.629 10.300 1.00 0.00 C ATOM 229 CG2 VAL A 17 -7.564 2.709 11.604 1.00 0.00 C ATOM 0 H VAL A 17 -9.229 4.062 13.281 1.00 0.00 H new ATOM 0 HA VAL A 17 -6.484 4.767 13.061 1.00 0.00 H new ATOM 0 HB VAL A 17 -8.644 4.419 10.939 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -6.772 4.057 9.384 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -6.741 5.692 10.087 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -5.621 4.444 10.685 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -7.699 2.163 10.670 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -6.587 2.472 12.025 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -8.343 2.419 12.309 1.00 0.00 H new ATOM 239 N VAL A 18 -8.758 7.021 12.314 1.00 0.00 N ATOM 240 CA VAL A 18 -8.968 8.437 12.032 1.00 0.00 C ATOM 241 C VAL A 18 -8.698 9.288 13.268 1.00 0.00 C ATOM 242 O VAL A 18 -9.454 10.208 13.577 1.00 0.00 O ATOM 243 CB VAL A 18 -10.405 8.704 11.543 1.00 0.00 C ATOM 244 CG1 VAL A 18 -11.408 8.417 12.649 1.00 0.00 C ATOM 245 CG2 VAL A 18 -10.539 10.136 11.046 1.00 0.00 C ATOM 0 H VAL A 18 -9.614 6.494 12.490 1.00 0.00 H new ATOM 0 HA VAL A 18 -8.267 8.711 11.244 1.00 0.00 H new ATOM 0 HB VAL A 18 -10.619 8.033 10.711 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -12.417 8.611 12.285 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -11.326 7.373 12.952 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -11.201 9.060 13.504 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -11.560 10.309 10.704 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -10.307 10.826 11.857 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -9.847 10.301 10.220 1.00 0.00 H new ATOM 255 N ASN A 19 -7.614 8.974 13.971 1.00 0.00 N ATOM 256 CA ASN A 19 -7.244 9.711 15.173 1.00 0.00 C ATOM 257 C ASN A 19 -5.927 9.194 15.745 1.00 0.00 C ATOM 258 O ASN A 19 -5.160 9.948 16.342 1.00 0.00 O ATOM 259 CB ASN A 19 -8.348 9.598 16.227 1.00 0.00 C ATOM 260 CG ASN A 19 -8.086 8.487 17.224 1.00 0.00 C ATOM 261 OD1 ASN A 19 -7.148 8.559 18.018 1.00 0.00 O ATOM 262 ND2 ASN A 19 -8.915 7.451 17.187 1.00 0.00 N ATOM 0 H ASN A 19 -6.977 8.215 13.729 1.00 0.00 H new ATOM 0 HA ASN A 19 -7.116 10.759 14.900 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -8.437 10.545 16.759 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -9.302 9.420 15.731 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -8.788 6.673 17.834 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -9.679 7.433 16.512 1.00 0.00 H new ATOM 269 N GLN A 20 -5.673 7.903 15.555 1.00 0.00 N ATOM 270 CA GLN A 20 -4.450 7.284 16.051 1.00 0.00 C ATOM 271 C GLN A 20 -3.279 8.260 15.980 1.00 0.00 C ATOM 272 O GLN A 20 -2.635 8.545 16.989 1.00 0.00 O ATOM 273 CB GLN A 20 -4.127 6.023 15.247 1.00 0.00 C ATOM 274 CG GLN A 20 -4.540 4.736 15.942 1.00 0.00 C ATOM 275 CD GLN A 20 -4.580 3.551 14.998 1.00 0.00 C ATOM 276 OE1 GLN A 20 -4.236 3.667 13.823 1.00 0.00 O ATOM 277 NE2 GLN A 20 -5.004 2.401 15.510 1.00 0.00 N ATOM 0 H GLN A 20 -6.298 7.266 15.061 1.00 0.00 H new ATOM 0 HA GLN A 20 -4.609 7.010 17.094 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -4.627 6.081 14.280 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -3.055 5.992 15.050 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -3.843 4.526 16.754 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -5.523 4.870 16.393 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -5.280 2.350 16.491 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -5.054 1.569 14.922 1.00 0.00 H new ATOM 286 N SER A 21 -3.011 8.768 14.782 1.00 0.00 N ATOM 287 CA SER A 21 -1.915 9.708 14.579 1.00 0.00 C ATOM 288 C SER A 21 -2.377 11.141 14.824 1.00 0.00 C ATOM 289 O SER A 21 -2.157 11.701 15.898 1.00 0.00 O ATOM 290 CB SER A 21 -1.357 9.576 13.160 1.00 0.00 C ATOM 291 OG SER A 21 -0.029 9.081 13.179 1.00 0.00 O ATOM 0 H SER A 21 -3.537 8.545 13.937 1.00 0.00 H new ATOM 0 HA SER A 21 -1.128 9.470 15.295 1.00 0.00 H new ATOM 0 HB2 SER A 21 -1.990 8.906 12.578 1.00 0.00 H new ATOM 0 HB3 SER A 21 -1.380 10.547 12.665 1.00 0.00 H new ATOM 0 HG SER A 21 0.462 9.431 12.406 1.00 0.00 H new ATOM 297 N SER A 22 -3.019 11.730 13.820 1.00 0.00 N ATOM 298 CA SER A 22 -3.509 13.099 13.923 1.00 0.00 C ATOM 299 C SER A 22 -4.395 13.451 12.732 1.00 0.00 C ATOM 300 O SER A 22 -4.161 13.020 11.603 1.00 0.00 O ATOM 301 CB SER A 22 -2.337 14.078 14.007 1.00 0.00 C ATOM 302 OG SER A 22 -2.792 15.420 14.012 1.00 0.00 O ATOM 0 H SER A 22 -3.212 11.280 12.925 1.00 0.00 H new ATOM 0 HA SER A 22 -4.105 13.177 14.832 1.00 0.00 H new ATOM 0 HB2 SER A 22 -1.760 13.883 14.911 1.00 0.00 H new ATOM 0 HB3 SER A 22 -1.667 13.921 13.162 1.00 0.00 H new ATOM 0 HG SER A 22 -2.024 16.026 14.068 1.00 0.00 H new ATOM 308 N PRO A 23 -5.438 14.253 12.989 1.00 0.00 N ATOM 309 CA PRO A 23 -6.381 14.681 11.951 1.00 0.00 C ATOM 310 C PRO A 23 -5.752 15.655 10.961 1.00 0.00 C ATOM 311 O PRO A 23 -6.076 15.644 9.773 1.00 0.00 O ATOM 312 CB PRO A 23 -7.493 15.372 12.746 1.00 0.00 C ATOM 313 CG PRO A 23 -6.834 15.830 14.000 1.00 0.00 C ATOM 314 CD PRO A 23 -5.778 14.804 14.311 1.00 0.00 C ATOM 0 HA PRO A 23 -6.727 13.844 11.345 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -7.914 16.210 12.191 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -8.313 14.686 12.958 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -6.392 16.818 13.870 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -7.555 15.907 14.814 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -4.911 15.254 14.794 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -6.153 14.033 14.984 1.00 0.00 H new ATOM 322 N LYS A 24 -4.849 16.494 11.456 1.00 0.00 N ATOM 323 CA LYS A 24 -4.171 17.474 10.615 1.00 0.00 C ATOM 324 C LYS A 24 -3.291 16.783 9.578 1.00 0.00 C ATOM 325 O LYS A 24 -3.418 17.029 8.380 1.00 0.00 O ATOM 326 CB LYS A 24 -3.324 18.414 11.474 1.00 0.00 C ATOM 327 CG LYS A 24 -4.108 19.574 12.062 1.00 0.00 C ATOM 328 CD LYS A 24 -3.225 20.469 12.916 1.00 0.00 C ATOM 329 CE LYS A 24 -3.705 21.912 12.891 1.00 0.00 C ATOM 330 NZ LYS A 24 -4.024 22.415 14.255 1.00 0.00 N ATOM 0 H LYS A 24 -4.569 16.515 12.437 1.00 0.00 H new ATOM 0 HA LYS A 24 -4.930 18.056 10.092 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -2.873 17.843 12.286 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -2.507 18.808 10.869 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -4.551 20.160 11.257 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -4.930 19.190 12.666 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -3.220 20.104 13.943 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -2.198 20.420 12.555 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -2.937 22.542 12.442 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -4.590 21.989 12.259 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -4.347 23.402 14.194 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -4.775 21.830 14.674 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -3.173 22.366 14.851 1.00 0.00 H new ATOM 344 N ASN A 25 -2.399 15.917 10.048 1.00 0.00 N ATOM 345 CA ASN A 25 -1.498 15.191 9.160 1.00 0.00 C ATOM 346 C ASN A 25 -2.147 13.904 8.661 1.00 0.00 C ATOM 347 O ASN A 25 -2.453 13.006 9.446 1.00 0.00 O ATOM 348 CB ASN A 25 -0.188 14.868 9.882 1.00 0.00 C ATOM 349 CG ASN A 25 0.434 13.573 9.399 1.00 0.00 C ATOM 350 OD1 ASN A 25 1.255 13.569 8.481 1.00 0.00 O ATOM 351 ND2 ASN A 25 0.045 12.463 10.016 1.00 0.00 N ATOM 0 H ASN A 25 -2.281 15.701 11.038 1.00 0.00 H new ATOM 0 HA ASN A 25 -1.285 15.826 8.301 1.00 0.00 H new ATOM 0 HB2 ASN A 25 0.518 15.685 9.732 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -0.374 14.801 10.954 1.00 0.00 H new ATOM 0 HD21 ASN A 25 0.429 11.561 9.734 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -0.638 12.512 10.772 1.00 0.00 H new ATOM 358 N CYS A 26 -2.353 13.821 7.351 1.00 0.00 N ATOM 359 CA CYS A 26 -2.966 12.644 6.746 1.00 0.00 C ATOM 360 C CYS A 26 -2.020 11.994 5.742 1.00 0.00 C ATOM 361 O CYS A 26 -1.857 12.479 4.622 1.00 0.00 O ATOM 362 CB CYS A 26 -4.278 13.024 6.057 1.00 0.00 C ATOM 363 SG CYS A 26 -5.174 14.370 6.866 1.00 0.00 S ATOM 0 H CYS A 26 -2.104 14.555 6.688 1.00 0.00 H new ATOM 0 HA CYS A 26 -3.175 11.925 7.539 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -4.065 13.311 5.027 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -4.922 12.146 6.017 1.00 0.00 H new ATOM 0 HG CYS A 26 -5.850 15.037 5.978 1.00 0.00 H new ATOM 369 N THR A 27 -1.397 10.893 6.151 1.00 0.00 N ATOM 370 CA THR A 27 -0.465 10.178 5.290 1.00 0.00 C ATOM 371 C THR A 27 -0.786 8.689 5.249 1.00 0.00 C ATOM 372 O THR A 27 -1.408 8.152 6.166 1.00 0.00 O ATOM 373 CB THR A 27 0.990 10.364 5.758 1.00 0.00 C ATOM 374 OG1 THR A 27 1.253 11.751 6.002 1.00 0.00 O ATOM 375 CG2 THR A 27 1.966 9.833 4.720 1.00 0.00 C ATOM 0 H THR A 27 -1.522 10.477 7.074 1.00 0.00 H new ATOM 0 HA THR A 27 -0.574 10.599 4.290 1.00 0.00 H new ATOM 0 HB THR A 27 1.125 9.801 6.681 1.00 0.00 H new ATOM 0 HG1 THR A 27 1.141 11.942 6.957 1.00 0.00 H new ATOM 0 HG21 THR A 27 2.987 9.976 5.074 1.00 0.00 H new ATOM 0 HG22 THR A 27 1.783 8.771 4.559 1.00 0.00 H new ATOM 0 HG23 THR A 27 1.828 10.371 3.782 1.00 0.00 H new ATOM 383 N VAL A 28 -0.359 8.024 4.180 1.00 0.00 N ATOM 384 CA VAL A 28 -0.600 6.595 4.020 1.00 0.00 C ATOM 385 C VAL A 28 0.664 5.871 3.570 1.00 0.00 C ATOM 386 O VAL A 28 1.092 6.004 2.423 1.00 0.00 O ATOM 387 CB VAL A 28 -1.723 6.325 3.001 1.00 0.00 C ATOM 388 CG1 VAL A 28 -1.904 4.830 2.790 1.00 0.00 C ATOM 389 CG2 VAL A 28 -3.023 6.969 3.460 1.00 0.00 C ATOM 0 H VAL A 28 0.156 8.453 3.411 1.00 0.00 H new ATOM 0 HA VAL A 28 -0.905 6.215 4.995 1.00 0.00 H new ATOM 0 HB VAL A 28 -1.440 6.770 2.047 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -2.702 4.659 2.067 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -0.975 4.400 2.414 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -2.165 4.358 3.737 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -3.806 6.769 2.729 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -3.313 6.555 4.425 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -2.882 8.046 3.555 1.00 0.00 H new ATOM 399 N TYR A 29 1.256 5.105 4.478 1.00 0.00 N ATOM 400 CA TYR A 29 2.474 4.361 4.176 1.00 0.00 C ATOM 401 C TYR A 29 2.144 2.954 3.690 1.00 0.00 C ATOM 402 O TYR A 29 1.570 2.149 4.425 1.00 0.00 O ATOM 403 CB TYR A 29 3.373 4.289 5.411 1.00 0.00 C ATOM 404 CG TYR A 29 4.613 3.449 5.208 1.00 0.00 C ATOM 405 CD1 TYR A 29 4.583 2.072 5.396 1.00 0.00 C ATOM 406 CD2 TYR A 29 5.816 4.032 4.829 1.00 0.00 C ATOM 407 CE1 TYR A 29 5.715 1.302 5.212 1.00 0.00 C ATOM 408 CE2 TYR A 29 6.953 3.269 4.643 1.00 0.00 C ATOM 409 CZ TYR A 29 6.897 1.904 4.836 1.00 0.00 C ATOM 410 OH TYR A 29 8.026 1.141 4.652 1.00 0.00 O ATOM 0 H TYR A 29 0.913 4.982 5.431 1.00 0.00 H new ATOM 0 HA TYR A 29 3.003 4.886 3.381 1.00 0.00 H new ATOM 0 HB2 TYR A 29 3.671 5.299 5.693 1.00 0.00 H new ATOM 0 HB3 TYR A 29 2.800 3.881 6.244 1.00 0.00 H new ATOM 0 HD1 TYR A 29 3.659 1.596 5.691 1.00 0.00 H new ATOM 0 HD2 TYR A 29 5.863 5.100 4.677 1.00 0.00 H new ATOM 0 HE1 TYR A 29 5.674 0.233 5.362 1.00 0.00 H new ATOM 0 HE2 TYR A 29 7.880 3.738 4.348 1.00 0.00 H new ATOM 0 HH TYR A 29 8.731 1.691 4.251 1.00 0.00 H new ATOM 420 N CYS A 30 2.512 2.662 2.447 1.00 0.00 N ATOM 421 CA CYS A 30 2.257 1.351 1.861 1.00 0.00 C ATOM 422 C CYS A 30 3.536 0.524 1.802 1.00 0.00 C ATOM 423 O CYS A 30 4.463 0.846 1.060 1.00 0.00 O ATOM 424 CB CYS A 30 1.669 1.503 0.457 1.00 0.00 C ATOM 425 SG CYS A 30 0.344 0.331 0.081 1.00 0.00 S ATOM 0 H CYS A 30 2.988 3.316 1.826 1.00 0.00 H new ATOM 0 HA CYS A 30 1.538 0.831 2.494 1.00 0.00 H new ATOM 0 HB2 CYS A 30 1.286 2.517 0.343 1.00 0.00 H new ATOM 0 HB3 CYS A 30 2.467 1.380 -0.275 1.00 0.00 H new ATOM 0 HG CYS A 30 0.089 0.358 -1.194 1.00 0.00 H new ATOM 431 N GLY A 31 3.581 -0.546 2.591 1.00 0.00 N ATOM 432 CA GLY A 31 4.752 -1.402 2.615 1.00 0.00 C ATOM 433 C GLY A 31 4.423 -2.843 2.280 1.00 0.00 C ATOM 434 O GLY A 31 3.431 -3.389 2.762 1.00 0.00 O ATOM 0 H GLY A 31 2.827 -0.835 3.214 1.00 0.00 H new ATOM 0 HA2 GLY A 31 5.488 -1.026 1.904 1.00 0.00 H new ATOM 0 HA3 GLY A 31 5.211 -1.357 3.603 1.00 0.00 H new ATOM 438 N GLY A 32 5.258 -3.462 1.450 1.00 0.00 N ATOM 439 CA GLY A 32 5.032 -4.842 1.064 1.00 0.00 C ATOM 440 C GLY A 32 5.544 -5.145 -0.331 1.00 0.00 C ATOM 441 O GLY A 32 6.347 -6.059 -0.520 1.00 0.00 O ATOM 0 H GLY A 32 6.086 -3.032 1.039 1.00 0.00 H new ATOM 0 HA2 GLY A 32 5.524 -5.501 1.779 1.00 0.00 H new ATOM 0 HA3 GLY A 32 3.965 -5.059 1.111 1.00 0.00 H new ATOM 445 N ILE A 33 5.078 -4.377 -1.310 1.00 0.00 N ATOM 446 CA ILE A 33 5.493 -4.569 -2.694 1.00 0.00 C ATOM 447 C ILE A 33 7.001 -4.398 -2.843 1.00 0.00 C ATOM 448 O ILE A 33 7.601 -3.519 -2.226 1.00 0.00 O ATOM 449 CB ILE A 33 4.780 -3.583 -3.637 1.00 0.00 C ATOM 450 CG1 ILE A 33 3.263 -3.674 -3.455 1.00 0.00 C ATOM 451 CG2 ILE A 33 5.163 -3.863 -5.083 1.00 0.00 C ATOM 452 CD1 ILE A 33 2.565 -2.333 -3.518 1.00 0.00 C ATOM 0 H ILE A 33 4.413 -3.616 -1.170 1.00 0.00 H new ATOM 0 HA ILE A 33 5.216 -5.587 -2.969 1.00 0.00 H new ATOM 0 HB ILE A 33 5.096 -2.570 -3.387 1.00 0.00 H new ATOM 0 HG12 ILE A 33 2.851 -4.325 -4.226 1.00 0.00 H new ATOM 0 HG13 ILE A 33 3.048 -4.142 -2.494 1.00 0.00 H new ATOM 0 HG21 ILE A 33 4.651 -3.158 -5.738 1.00 0.00 H new ATOM 0 HG22 ILE A 33 6.241 -3.752 -5.202 1.00 0.00 H new ATOM 0 HG23 ILE A 33 4.872 -4.880 -5.346 1.00 0.00 H new ATOM 0 HD11 ILE A 33 1.493 -2.474 -3.381 1.00 0.00 H new ATOM 0 HD12 ILE A 33 2.949 -1.685 -2.730 1.00 0.00 H new ATOM 0 HD13 ILE A 33 2.749 -1.872 -4.488 1.00 0.00 H new ATOM 464 N ALA A 34 7.607 -5.244 -3.669 1.00 0.00 N ATOM 465 CA ALA A 34 9.045 -5.184 -3.904 1.00 0.00 C ATOM 466 C ALA A 34 9.366 -5.332 -5.387 1.00 0.00 C ATOM 467 O ALA A 34 10.242 -4.646 -5.914 1.00 0.00 O ATOM 468 CB ALA A 34 9.757 -6.262 -3.098 1.00 0.00 C ATOM 0 H ALA A 34 7.125 -5.979 -4.187 1.00 0.00 H new ATOM 0 HA ALA A 34 9.401 -4.207 -3.578 1.00 0.00 H new ATOM 0 HB1 ALA A 34 10.830 -6.206 -3.283 1.00 0.00 H new ATOM 0 HB2 ALA A 34 9.563 -6.110 -2.036 1.00 0.00 H new ATOM 0 HB3 ALA A 34 9.388 -7.243 -3.397 1.00 0.00 H new ATOM 474 N SER A 35 8.651 -6.231 -6.056 1.00 0.00 N ATOM 475 CA SER A 35 8.864 -6.471 -7.479 1.00 0.00 C ATOM 476 C SER A 35 7.663 -5.999 -8.294 1.00 0.00 C ATOM 477 O SER A 35 7.419 -6.484 -9.397 1.00 0.00 O ATOM 478 CB SER A 35 9.114 -7.959 -7.734 1.00 0.00 C ATOM 479 OG SER A 35 10.180 -8.147 -8.650 1.00 0.00 O ATOM 0 H SER A 35 7.920 -6.805 -5.636 1.00 0.00 H new ATOM 0 HA SER A 35 9.740 -5.903 -7.792 1.00 0.00 H new ATOM 0 HB2 SER A 35 9.346 -8.459 -6.793 1.00 0.00 H new ATOM 0 HB3 SER A 35 8.208 -8.421 -8.125 1.00 0.00 H new ATOM 0 HG SER A 35 10.321 -9.106 -8.795 1.00 0.00 H new ATOM 485 N GLY A 36 6.918 -5.047 -7.741 1.00 0.00 N ATOM 486 CA GLY A 36 5.753 -4.524 -8.430 1.00 0.00 C ATOM 487 C GLY A 36 5.307 -3.184 -7.879 1.00 0.00 C ATOM 488 O GLY A 36 4.110 -2.917 -7.768 1.00 0.00 O ATOM 0 H GLY A 36 7.100 -4.629 -6.829 1.00 0.00 H new ATOM 0 HA2 GLY A 36 5.979 -4.420 -9.491 1.00 0.00 H new ATOM 0 HA3 GLY A 36 4.934 -5.239 -8.347 1.00 0.00 H new ATOM 492 N LEU A 37 6.270 -2.339 -7.531 1.00 0.00 N ATOM 493 CA LEU A 37 5.971 -1.019 -6.986 1.00 0.00 C ATOM 494 C LEU A 37 6.084 0.053 -8.065 1.00 0.00 C ATOM 495 O LEU A 37 7.184 0.424 -8.477 1.00 0.00 O ATOM 496 CB LEU A 37 6.918 -0.696 -5.830 1.00 0.00 C ATOM 497 CG LEU A 37 6.291 0.004 -4.624 1.00 0.00 C ATOM 498 CD1 LEU A 37 7.353 0.739 -3.820 1.00 0.00 C ATOM 499 CD2 LEU A 37 5.201 0.966 -5.073 1.00 0.00 C ATOM 0 H LEU A 37 7.266 -2.544 -7.616 1.00 0.00 H new ATOM 0 HA LEU A 37 4.946 -1.030 -6.615 1.00 0.00 H new ATOM 0 HB2 LEU A 37 7.373 -1.626 -5.489 1.00 0.00 H new ATOM 0 HB3 LEU A 37 7.723 -0.068 -6.211 1.00 0.00 H new ATOM 0 HG LEU A 37 5.839 -0.754 -3.984 1.00 0.00 H new ATOM 0 HD11 LEU A 37 6.887 1.231 -2.966 1.00 0.00 H new ATOM 0 HD12 LEU A 37 8.099 0.027 -3.466 1.00 0.00 H new ATOM 0 HD13 LEU A 37 7.835 1.486 -4.451 1.00 0.00 H new ATOM 0 HD21 LEU A 37 4.766 1.455 -4.202 1.00 0.00 H new ATOM 0 HD22 LEU A 37 5.630 1.718 -5.735 1.00 0.00 H new ATOM 0 HD23 LEU A 37 4.425 0.415 -5.604 1.00 0.00 H new ATOM 511 N THR A 38 4.937 0.551 -8.520 1.00 0.00 N ATOM 512 CA THR A 38 4.906 1.581 -9.550 1.00 0.00 C ATOM 513 C THR A 38 3.908 2.678 -9.200 1.00 0.00 C ATOM 514 O THR A 38 2.778 2.398 -8.799 1.00 0.00 O ATOM 515 CB THR A 38 4.542 0.991 -10.925 1.00 0.00 C ATOM 516 OG1 THR A 38 3.483 0.038 -10.783 1.00 0.00 O ATOM 517 CG2 THR A 38 5.749 0.323 -11.564 1.00 0.00 C ATOM 0 H THR A 38 4.018 0.257 -8.190 1.00 0.00 H new ATOM 0 HA THR A 38 5.908 2.007 -9.600 1.00 0.00 H new ATOM 0 HB THR A 38 4.214 1.806 -11.570 1.00 0.00 H new ATOM 0 HG1 THR A 38 3.256 -0.332 -11.662 1.00 0.00 H new ATOM 0 HG21 THR A 38 5.467 -0.086 -12.534 1.00 0.00 H new ATOM 0 HG22 THR A 38 6.543 1.057 -11.697 1.00 0.00 H new ATOM 0 HG23 THR A 38 6.103 -0.482 -10.920 1.00 0.00 H new ATOM 525 N ASP A 39 4.330 3.928 -9.355 1.00 0.00 N ATOM 526 CA ASP A 39 3.472 5.069 -9.056 1.00 0.00 C ATOM 527 C ASP A 39 2.062 4.842 -9.593 1.00 0.00 C ATOM 528 O ASP A 39 1.080 5.259 -8.979 1.00 0.00 O ATOM 529 CB ASP A 39 4.060 6.347 -9.656 1.00 0.00 C ATOM 530 CG ASP A 39 2.995 7.374 -9.987 1.00 0.00 C ATOM 531 OD1 ASP A 39 2.361 7.896 -9.047 1.00 0.00 O ATOM 532 OD2 ASP A 39 2.795 7.655 -11.187 1.00 0.00 O ATOM 0 H ASP A 39 5.262 4.177 -9.686 1.00 0.00 H new ATOM 0 HA ASP A 39 3.417 5.178 -7.973 1.00 0.00 H new ATOM 0 HB2 ASP A 39 4.773 6.780 -8.954 1.00 0.00 H new ATOM 0 HB3 ASP A 39 4.615 6.098 -10.561 1.00 0.00 H new ATOM 537 N GLN A 40 1.971 4.181 -10.741 1.00 0.00 N ATOM 538 CA GLN A 40 0.680 3.900 -11.361 1.00 0.00 C ATOM 539 C GLN A 40 -0.167 3.000 -10.468 1.00 0.00 C ATOM 540 O GLN A 40 -1.363 3.236 -10.286 1.00 0.00 O ATOM 541 CB GLN A 40 0.879 3.244 -12.728 1.00 0.00 C ATOM 542 CG GLN A 40 -0.402 3.125 -13.537 1.00 0.00 C ATOM 543 CD GLN A 40 -0.668 4.349 -14.391 1.00 0.00 C ATOM 544 OE1 GLN A 40 -0.073 4.518 -15.456 1.00 0.00 O ATOM 545 NE2 GLN A 40 -1.565 5.211 -13.928 1.00 0.00 N ATOM 0 H GLN A 40 2.775 3.830 -11.262 1.00 0.00 H new ATOM 0 HA GLN A 40 0.155 4.846 -11.494 1.00 0.00 H new ATOM 0 HB2 GLN A 40 1.606 3.823 -13.297 1.00 0.00 H new ATOM 0 HB3 GLN A 40 1.303 2.250 -12.587 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -0.342 2.245 -14.178 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -1.242 2.969 -12.860 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -2.034 5.031 -13.040 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -1.785 6.053 -14.460 1.00 0.00 H new ATOM 554 N LEU A 41 0.457 1.967 -9.915 1.00 0.00 N ATOM 555 CA LEU A 41 -0.239 1.028 -9.041 1.00 0.00 C ATOM 556 C LEU A 41 -0.855 1.751 -7.847 1.00 0.00 C ATOM 557 O LEU A 41 -2.071 1.739 -7.662 1.00 0.00 O ATOM 558 CB LEU A 41 0.722 -0.058 -8.555 1.00 0.00 C ATOM 559 CG LEU A 41 0.091 -1.213 -7.776 1.00 0.00 C ATOM 560 CD1 LEU A 41 -0.936 -1.936 -8.633 1.00 0.00 C ATOM 561 CD2 LEU A 41 1.163 -2.179 -7.295 1.00 0.00 C ATOM 0 H LEU A 41 1.445 1.757 -10.056 1.00 0.00 H new ATOM 0 HA LEU A 41 -1.041 0.563 -9.614 1.00 0.00 H new ATOM 0 HB2 LEU A 41 1.240 -0.470 -9.421 1.00 0.00 H new ATOM 0 HB3 LEU A 41 1.478 0.410 -7.924 1.00 0.00 H new ATOM 0 HG LEU A 41 -0.418 -0.803 -6.904 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -1.375 -2.755 -8.062 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -1.720 -1.238 -8.928 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -0.451 -2.334 -9.524 1.00 0.00 H new ATOM 0 HD21 LEU A 41 0.696 -2.995 -6.743 1.00 0.00 H new ATOM 0 HD22 LEU A 41 1.701 -2.583 -8.153 1.00 0.00 H new ATOM 0 HD23 LEU A 41 1.861 -1.653 -6.644 1.00 0.00 H new ATOM 573 N MET A 42 -0.005 2.381 -7.042 1.00 0.00 N ATOM 574 CA MET A 42 -0.466 3.112 -5.867 1.00 0.00 C ATOM 575 C MET A 42 -1.500 4.165 -6.254 1.00 0.00 C ATOM 576 O MET A 42 -2.545 4.286 -5.614 1.00 0.00 O ATOM 577 CB MET A 42 0.714 3.776 -5.158 1.00 0.00 C ATOM 578 CG MET A 42 1.689 2.785 -4.542 1.00 0.00 C ATOM 579 SD MET A 42 0.893 1.658 -3.382 1.00 0.00 S ATOM 580 CE MET A 42 0.713 0.196 -4.401 1.00 0.00 C ATOM 0 H MET A 42 1.005 2.400 -7.182 1.00 0.00 H new ATOM 0 HA MET A 42 -0.935 2.400 -5.187 1.00 0.00 H new ATOM 0 HB2 MET A 42 1.249 4.404 -5.871 1.00 0.00 H new ATOM 0 HB3 MET A 42 0.334 4.433 -4.376 1.00 0.00 H new ATOM 0 HG2 MET A 42 2.164 2.208 -5.335 1.00 0.00 H new ATOM 0 HG3 MET A 42 2.480 3.331 -4.028 1.00 0.00 H new ATOM 0 HE1 MET A 42 0.436 -0.652 -3.775 1.00 0.00 H new ATOM 0 HE2 MET A 42 -0.063 0.366 -5.147 1.00 0.00 H new ATOM 0 HE3 MET A 42 1.657 -0.017 -4.902 1.00 0.00 H new ATOM 590 N ARG A 43 -1.202 4.924 -7.303 1.00 0.00 N ATOM 591 CA ARG A 43 -2.105 5.968 -7.773 1.00 0.00 C ATOM 592 C ARG A 43 -3.465 5.383 -8.145 1.00 0.00 C ATOM 593 O ARG A 43 -4.505 5.933 -7.788 1.00 0.00 O ATOM 594 CB ARG A 43 -1.501 6.690 -8.978 1.00 0.00 C ATOM 595 CG ARG A 43 -2.130 8.046 -9.254 1.00 0.00 C ATOM 596 CD ARG A 43 -1.340 8.827 -10.292 1.00 0.00 C ATOM 597 NE ARG A 43 -2.203 9.658 -11.126 1.00 0.00 N ATOM 598 CZ ARG A 43 -1.745 10.525 -12.022 1.00 0.00 C ATOM 599 NH1 ARG A 43 -0.439 10.675 -12.199 1.00 0.00 N ATOM 600 NH2 ARG A 43 -2.594 11.247 -12.743 1.00 0.00 N ATOM 0 H ARG A 43 -0.342 4.836 -7.844 1.00 0.00 H new ATOM 0 HA ARG A 43 -2.246 6.684 -6.963 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -0.432 6.822 -8.813 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -1.612 6.061 -9.861 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -3.154 7.909 -9.602 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -2.182 8.619 -8.328 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -0.606 9.457 -9.790 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -0.786 8.133 -10.923 1.00 0.00 H new ATOM 0 HE ARG A 43 -3.213 9.568 -11.015 1.00 0.00 H new ATOM 0 HH11 ARG A 43 0.217 10.124 -11.646 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -0.091 11.342 -12.888 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -3.599 11.136 -12.609 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -2.241 11.913 -13.431 1.00 0.00 H new ATOM 614 N GLN A 44 -3.445 4.266 -8.866 1.00 0.00 N ATOM 615 CA GLN A 44 -4.676 3.608 -9.288 1.00 0.00 C ATOM 616 C GLN A 44 -5.309 2.842 -8.131 1.00 0.00 C ATOM 617 O GLN A 44 -6.508 2.566 -8.137 1.00 0.00 O ATOM 618 CB GLN A 44 -4.396 2.656 -10.452 1.00 0.00 C ATOM 619 CG GLN A 44 -5.560 2.521 -11.420 1.00 0.00 C ATOM 620 CD GLN A 44 -5.116 2.135 -12.817 1.00 0.00 C ATOM 621 OE1 GLN A 44 -4.447 1.119 -13.010 1.00 0.00 O ATOM 622 NE2 GLN A 44 -5.487 2.945 -13.803 1.00 0.00 N ATOM 0 H GLN A 44 -2.591 3.798 -9.170 1.00 0.00 H new ATOM 0 HA GLN A 44 -5.375 4.377 -9.616 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -3.520 3.009 -10.997 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -4.149 1.672 -10.054 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -6.255 1.771 -11.044 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -6.103 3.465 -11.463 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -6.041 3.777 -13.599 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -5.218 2.735 -14.764 1.00 0.00 H new ATOM 631 N THR A 45 -4.493 2.502 -7.137 1.00 0.00 N ATOM 632 CA THR A 45 -4.973 1.767 -5.973 1.00 0.00 C ATOM 633 C THR A 45 -5.715 2.687 -5.010 1.00 0.00 C ATOM 634 O THR A 45 -6.789 2.347 -4.514 1.00 0.00 O ATOM 635 CB THR A 45 -3.814 1.084 -5.223 1.00 0.00 C ATOM 636 OG1 THR A 45 -3.321 -0.022 -5.987 1.00 0.00 O ATOM 637 CG2 THR A 45 -4.265 0.601 -3.854 1.00 0.00 C ATOM 0 H THR A 45 -3.498 2.724 -7.115 1.00 0.00 H new ATOM 0 HA THR A 45 -5.658 1.003 -6.341 1.00 0.00 H new ATOM 0 HB THR A 45 -3.017 1.815 -5.087 1.00 0.00 H new ATOM 0 HG1 THR A 45 -2.796 0.312 -6.744 1.00 0.00 H new ATOM 0 HG21 THR A 45 -3.429 0.122 -3.344 1.00 0.00 H new ATOM 0 HG22 THR A 45 -4.612 1.450 -3.265 1.00 0.00 H new ATOM 0 HG23 THR A 45 -5.078 -0.116 -3.971 1.00 0.00 H new ATOM 645 N PHE A 46 -5.135 3.854 -4.749 1.00 0.00 N ATOM 646 CA PHE A 46 -5.742 4.823 -3.843 1.00 0.00 C ATOM 647 C PHE A 46 -6.678 5.762 -4.600 1.00 0.00 C ATOM 648 O PHE A 46 -7.485 6.468 -3.997 1.00 0.00 O ATOM 649 CB PHE A 46 -4.658 5.632 -3.129 1.00 0.00 C ATOM 650 CG PHE A 46 -3.823 4.814 -2.185 1.00 0.00 C ATOM 651 CD1 PHE A 46 -4.385 4.254 -1.049 1.00 0.00 C ATOM 652 CD2 PHE A 46 -2.476 4.605 -2.435 1.00 0.00 C ATOM 653 CE1 PHE A 46 -3.618 3.501 -0.180 1.00 0.00 C ATOM 654 CE2 PHE A 46 -1.705 3.853 -1.570 1.00 0.00 C ATOM 655 CZ PHE A 46 -2.277 3.300 -0.440 1.00 0.00 C ATOM 0 H PHE A 46 -4.246 4.152 -5.151 1.00 0.00 H new ATOM 0 HA PHE A 46 -6.325 4.276 -3.102 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -4.007 6.089 -3.874 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -5.128 6.444 -2.575 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -5.433 4.408 -0.840 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -2.024 5.035 -3.316 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -4.068 3.070 0.702 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -0.656 3.697 -1.777 1.00 0.00 H new ATOM 0 HZ PHE A 46 -1.676 2.712 0.238 1.00 0.00 H new ATOM 665 N SER A 47 -6.562 5.762 -5.924 1.00 0.00 N ATOM 666 CA SER A 47 -7.395 6.616 -6.762 1.00 0.00 C ATOM 667 C SER A 47 -8.838 6.624 -6.269 1.00 0.00 C ATOM 668 O SER A 47 -9.404 7.668 -5.942 1.00 0.00 O ATOM 669 CB SER A 47 -7.344 6.143 -8.217 1.00 0.00 C ATOM 670 OG SER A 47 -8.575 6.386 -8.875 1.00 0.00 O ATOM 0 H SER A 47 -5.900 5.181 -6.439 1.00 0.00 H new ATOM 0 HA SER A 47 -7.005 7.632 -6.702 1.00 0.00 H new ATOM 0 HB2 SER A 47 -6.539 6.658 -8.742 1.00 0.00 H new ATOM 0 HB3 SER A 47 -7.115 5.078 -8.249 1.00 0.00 H new ATOM 0 HG SER A 47 -8.516 6.077 -9.803 1.00 0.00 H new ATOM 676 N PRO A 48 -9.449 5.431 -6.211 1.00 0.00 N ATOM 677 CA PRO A 48 -10.834 5.272 -5.756 1.00 0.00 C ATOM 678 C PRO A 48 -10.987 5.532 -4.262 1.00 0.00 C ATOM 679 O PRO A 48 -11.975 6.121 -3.823 1.00 0.00 O ATOM 680 CB PRO A 48 -11.147 3.809 -6.080 1.00 0.00 C ATOM 681 CG PRO A 48 -9.821 3.130 -6.081 1.00 0.00 C ATOM 682 CD PRO A 48 -8.834 4.146 -6.584 1.00 0.00 C ATOM 0 HA PRO A 48 -11.506 5.983 -6.237 1.00 0.00 H new ATOM 0 HB2 PRO A 48 -11.815 3.373 -5.337 1.00 0.00 H new ATOM 0 HB3 PRO A 48 -11.641 3.714 -7.047 1.00 0.00 H new ATOM 0 HG2 PRO A 48 -9.556 2.791 -5.080 1.00 0.00 H new ATOM 0 HG3 PRO A 48 -9.835 2.249 -6.722 1.00 0.00 H new ATOM 0 HD2 PRO A 48 -7.855 4.019 -6.121 1.00 0.00 H new ATOM 0 HD3 PRO A 48 -8.690 4.067 -7.662 1.00 0.00 H new ATOM 690 N PHE A 49 -10.003 5.091 -3.486 1.00 0.00 N ATOM 691 CA PHE A 49 -10.030 5.276 -2.039 1.00 0.00 C ATOM 692 C PHE A 49 -10.122 6.757 -1.682 1.00 0.00 C ATOM 693 O PHE A 49 -10.523 7.115 -0.575 1.00 0.00 O ATOM 694 CB PHE A 49 -8.782 4.662 -1.403 1.00 0.00 C ATOM 695 CG PHE A 49 -8.932 3.206 -1.069 1.00 0.00 C ATOM 696 CD1 PHE A 49 -9.901 2.782 -0.174 1.00 0.00 C ATOM 697 CD2 PHE A 49 -8.104 2.259 -1.652 1.00 0.00 C ATOM 698 CE1 PHE A 49 -10.043 1.442 0.134 1.00 0.00 C ATOM 699 CE2 PHE A 49 -8.242 0.918 -1.347 1.00 0.00 C ATOM 700 CZ PHE A 49 -9.212 0.509 -0.452 1.00 0.00 C ATOM 0 H PHE A 49 -9.177 4.603 -3.834 1.00 0.00 H new ATOM 0 HA PHE A 49 -10.914 4.771 -1.649 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -7.940 4.785 -2.084 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -8.540 5.212 -0.493 1.00 0.00 H new ATOM 0 HD1 PHE A 49 -10.554 3.508 0.289 1.00 0.00 H new ATOM 0 HD2 PHE A 49 -7.343 2.572 -2.352 1.00 0.00 H new ATOM 0 HE1 PHE A 49 -10.803 1.126 0.833 1.00 0.00 H new ATOM 0 HE2 PHE A 49 -7.592 0.190 -1.808 1.00 0.00 H new ATOM 0 HZ PHE A 49 -9.320 -0.538 -0.212 1.00 0.00 H new ATOM 710 N GLY A 50 -9.746 7.612 -2.628 1.00 0.00 N ATOM 711 CA GLY A 50 -9.793 9.044 -2.394 1.00 0.00 C ATOM 712 C GLY A 50 -8.826 9.807 -3.279 1.00 0.00 C ATOM 713 O GLY A 50 -8.215 9.233 -4.179 1.00 0.00 O ATOM 0 H GLY A 50 -9.410 7.339 -3.552 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -10.806 9.405 -2.572 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -9.561 9.246 -1.348 1.00 0.00 H new ATOM 717 N GLN A 51 -8.690 11.104 -3.022 1.00 0.00 N ATOM 718 CA GLN A 51 -7.792 11.946 -3.804 1.00 0.00 C ATOM 719 C GLN A 51 -6.364 11.856 -3.278 1.00 0.00 C ATOM 720 O GLN A 51 -6.139 11.828 -2.067 1.00 0.00 O ATOM 721 CB GLN A 51 -8.269 13.399 -3.773 1.00 0.00 C ATOM 722 CG GLN A 51 -7.862 14.199 -5.001 1.00 0.00 C ATOM 723 CD GLN A 51 -8.804 15.352 -5.285 1.00 0.00 C ATOM 724 OE1 GLN A 51 -9.907 15.157 -5.795 1.00 0.00 O ATOM 725 NE2 GLN A 51 -8.373 16.564 -4.954 1.00 0.00 N ATOM 0 H GLN A 51 -9.189 11.594 -2.280 1.00 0.00 H new ATOM 0 HA GLN A 51 -7.802 11.588 -4.833 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -9.355 13.414 -3.683 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -7.869 13.885 -2.883 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -6.853 14.586 -4.860 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -7.832 13.538 -5.867 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -7.451 16.680 -4.533 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -8.964 17.379 -5.121 1.00 0.00 H new ATOM 734 N ILE A 52 -5.403 11.810 -4.193 1.00 0.00 N ATOM 735 CA ILE A 52 -3.997 11.724 -3.821 1.00 0.00 C ATOM 736 C ILE A 52 -3.237 12.976 -4.246 1.00 0.00 C ATOM 737 O ILE A 52 -3.284 13.378 -5.409 1.00 0.00 O ATOM 738 CB ILE A 52 -3.322 10.490 -4.450 1.00 0.00 C ATOM 739 CG1 ILE A 52 -4.178 9.243 -4.224 1.00 0.00 C ATOM 740 CG2 ILE A 52 -1.929 10.296 -3.872 1.00 0.00 C ATOM 741 CD1 ILE A 52 -3.906 8.135 -5.217 1.00 0.00 C ATOM 0 H ILE A 52 -5.572 11.831 -5.199 1.00 0.00 H new ATOM 0 HA ILE A 52 -3.964 11.633 -2.735 1.00 0.00 H new ATOM 0 HB ILE A 52 -3.228 10.653 -5.524 1.00 0.00 H new ATOM 0 HG12 ILE A 52 -4.000 8.868 -3.216 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -5.231 9.520 -4.280 1.00 0.00 H new ATOM 0 HG21 ILE A 52 -1.465 9.420 -4.326 1.00 0.00 H new ATOM 0 HG22 ILE A 52 -1.322 11.177 -4.081 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -1.999 10.151 -2.794 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -4.548 7.283 -4.996 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -4.111 8.492 -6.226 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -2.862 7.830 -5.145 1.00 0.00 H new ATOM 753 N MET A 53 -2.538 13.588 -3.297 1.00 0.00 N ATOM 754 CA MET A 53 -1.765 14.794 -3.573 1.00 0.00 C ATOM 755 C MET A 53 -0.408 14.443 -4.174 1.00 0.00 C ATOM 756 O MET A 53 -0.055 14.921 -5.252 1.00 0.00 O ATOM 757 CB MET A 53 -1.574 15.608 -2.292 1.00 0.00 C ATOM 758 CG MET A 53 -2.805 16.402 -1.888 1.00 0.00 C ATOM 759 SD MET A 53 -3.017 17.903 -2.865 1.00 0.00 S ATOM 760 CE MET A 53 -4.556 17.545 -3.707 1.00 0.00 C ATOM 0 H MET A 53 -2.490 13.269 -2.329 1.00 0.00 H new ATOM 0 HA MET A 53 -2.319 15.393 -4.296 1.00 0.00 H new ATOM 0 HB2 MET A 53 -1.304 14.934 -1.479 1.00 0.00 H new ATOM 0 HB3 MET A 53 -0.738 16.294 -2.428 1.00 0.00 H new ATOM 0 HG2 MET A 53 -3.689 15.774 -1.998 1.00 0.00 H new ATOM 0 HG3 MET A 53 -2.731 16.667 -0.833 1.00 0.00 H new ATOM 0 HE1 MET A 53 -4.821 18.383 -4.352 1.00 0.00 H new ATOM 0 HE2 MET A 53 -4.440 16.645 -4.311 1.00 0.00 H new ATOM 0 HE3 MET A 53 -5.345 17.389 -2.972 1.00 0.00 H new ATOM 770 N GLU A 54 0.349 13.608 -3.470 1.00 0.00 N ATOM 771 CA GLU A 54 1.668 13.196 -3.935 1.00 0.00 C ATOM 772 C GLU A 54 1.881 11.702 -3.714 1.00 0.00 C ATOM 773 O GLU A 54 1.297 11.108 -2.806 1.00 0.00 O ATOM 774 CB GLU A 54 2.759 13.990 -3.213 1.00 0.00 C ATOM 775 CG GLU A 54 4.035 14.146 -4.023 1.00 0.00 C ATOM 776 CD GLU A 54 4.670 15.512 -3.852 1.00 0.00 C ATOM 777 OE1 GLU A 54 3.963 16.445 -3.419 1.00 0.00 O ATOM 778 OE2 GLU A 54 5.875 15.649 -4.150 1.00 0.00 O ATOM 0 H GLU A 54 0.072 13.204 -2.576 1.00 0.00 H new ATOM 0 HA GLU A 54 1.728 13.400 -5.004 1.00 0.00 H new ATOM 0 HB2 GLU A 54 2.373 14.979 -2.965 1.00 0.00 H new ATOM 0 HB3 GLU A 54 2.995 13.494 -2.271 1.00 0.00 H new ATOM 0 HG2 GLU A 54 4.748 13.378 -3.723 1.00 0.00 H new ATOM 0 HG3 GLU A 54 3.814 13.981 -5.078 1.00 0.00 H new ATOM 785 N ILE A 55 2.719 11.099 -4.550 1.00 0.00 N ATOM 786 CA ILE A 55 3.010 9.674 -4.447 1.00 0.00 C ATOM 787 C ILE A 55 4.506 9.408 -4.570 1.00 0.00 C ATOM 788 O ILE A 55 5.170 9.939 -5.461 1.00 0.00 O ATOM 789 CB ILE A 55 2.264 8.868 -5.527 1.00 0.00 C ATOM 790 CG1 ILE A 55 0.753 9.058 -5.384 1.00 0.00 C ATOM 791 CG2 ILE A 55 2.630 7.394 -5.434 1.00 0.00 C ATOM 792 CD1 ILE A 55 -0.054 8.235 -6.365 1.00 0.00 C ATOM 0 H ILE A 55 3.209 11.575 -5.307 1.00 0.00 H new ATOM 0 HA ILE A 55 2.667 9.352 -3.464 1.00 0.00 H new ATOM 0 HB ILE A 55 2.565 9.236 -6.508 1.00 0.00 H new ATOM 0 HG12 ILE A 55 0.456 8.794 -4.369 1.00 0.00 H new ATOM 0 HG13 ILE A 55 0.513 10.112 -5.522 1.00 0.00 H new ATOM 0 HG21 ILE A 55 2.095 6.837 -6.203 1.00 0.00 H new ATOM 0 HG22 ILE A 55 3.704 7.276 -5.581 1.00 0.00 H new ATOM 0 HG23 ILE A 55 2.354 7.012 -4.451 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -1.117 8.419 -6.207 1.00 0.00 H new ATOM 0 HD12 ILE A 55 0.215 8.516 -7.383 1.00 0.00 H new ATOM 0 HD13 ILE A 55 0.158 7.177 -6.212 1.00 0.00 H new ATOM 804 N ARG A 56 5.029 8.580 -3.673 1.00 0.00 N ATOM 805 CA ARG A 56 6.448 8.242 -3.682 1.00 0.00 C ATOM 806 C ARG A 56 6.649 6.737 -3.530 1.00 0.00 C ATOM 807 O ARG A 56 6.491 6.185 -2.441 1.00 0.00 O ATOM 808 CB ARG A 56 7.177 8.980 -2.558 1.00 0.00 C ATOM 809 CG ARG A 56 8.386 9.770 -3.032 1.00 0.00 C ATOM 810 CD ARG A 56 9.373 8.883 -3.777 1.00 0.00 C ATOM 811 NE ARG A 56 9.850 9.510 -5.007 1.00 0.00 N ATOM 812 CZ ARG A 56 10.940 9.115 -5.657 1.00 0.00 C ATOM 813 NH1 ARG A 56 11.659 8.101 -5.198 1.00 0.00 N ATOM 814 NH2 ARG A 56 11.310 9.736 -6.770 1.00 0.00 N ATOM 0 H ARG A 56 4.493 8.131 -2.931 1.00 0.00 H new ATOM 0 HA ARG A 56 6.864 8.552 -4.641 1.00 0.00 H new ATOM 0 HB2 ARG A 56 6.479 9.659 -2.068 1.00 0.00 H new ATOM 0 HB3 ARG A 56 7.497 8.257 -1.808 1.00 0.00 H new ATOM 0 HG2 ARG A 56 8.060 10.581 -3.683 1.00 0.00 H new ATOM 0 HG3 ARG A 56 8.881 10.228 -2.176 1.00 0.00 H new ATOM 0 HD2 ARG A 56 10.222 8.662 -3.130 1.00 0.00 H new ATOM 0 HD3 ARG A 56 8.897 7.932 -4.016 1.00 0.00 H new ATOM 0 HE ARG A 56 9.318 10.293 -5.387 1.00 0.00 H new ATOM 0 HH11 ARG A 56 11.376 7.621 -4.343 1.00 0.00 H new ATOM 0 HH12 ARG A 56 12.495 7.800 -5.699 1.00 0.00 H new ATOM 0 HH21 ARG A 56 10.758 10.516 -7.126 1.00 0.00 H new ATOM 0 HH22 ARG A 56 12.146 9.433 -7.269 1.00 0.00 H new ATOM 828 N VAL A 57 6.997 6.077 -4.631 1.00 0.00 N ATOM 829 CA VAL A 57 7.221 4.636 -4.620 1.00 0.00 C ATOM 830 C VAL A 57 8.700 4.311 -4.446 1.00 0.00 C ATOM 831 O VAL A 57 9.553 4.854 -5.149 1.00 0.00 O ATOM 832 CB VAL A 57 6.710 3.980 -5.916 1.00 0.00 C ATOM 833 CG1 VAL A 57 5.298 4.448 -6.232 1.00 0.00 C ATOM 834 CG2 VAL A 57 7.652 4.281 -7.073 1.00 0.00 C ATOM 0 H VAL A 57 7.130 6.517 -5.541 1.00 0.00 H new ATOM 0 HA VAL A 57 6.663 4.235 -3.774 1.00 0.00 H new ATOM 0 HB VAL A 57 6.684 2.900 -5.770 1.00 0.00 H new ATOM 0 HG11 VAL A 57 4.955 3.973 -7.151 1.00 0.00 H new ATOM 0 HG12 VAL A 57 4.633 4.176 -5.413 1.00 0.00 H new ATOM 0 HG13 VAL A 57 5.293 5.531 -6.359 1.00 0.00 H new ATOM 0 HG21 VAL A 57 7.275 3.810 -7.981 1.00 0.00 H new ATOM 0 HG22 VAL A 57 7.712 5.359 -7.222 1.00 0.00 H new ATOM 0 HG23 VAL A 57 8.644 3.890 -6.846 1.00 0.00 H new ATOM 844 N PHE A 58 8.998 3.420 -3.507 1.00 0.00 N ATOM 845 CA PHE A 58 10.375 3.022 -3.240 1.00 0.00 C ATOM 846 C PHE A 58 10.562 1.525 -3.471 1.00 0.00 C ATOM 847 O PHE A 58 10.515 0.717 -2.543 1.00 0.00 O ATOM 848 CB PHE A 58 10.763 3.380 -1.803 1.00 0.00 C ATOM 849 CG PHE A 58 11.006 4.848 -1.597 1.00 0.00 C ATOM 850 CD1 PHE A 58 9.954 5.706 -1.323 1.00 0.00 C ATOM 851 CD2 PHE A 58 12.287 5.369 -1.677 1.00 0.00 C ATOM 852 CE1 PHE A 58 10.174 7.057 -1.131 1.00 0.00 C ATOM 853 CE2 PHE A 58 12.514 6.720 -1.487 1.00 0.00 C ATOM 854 CZ PHE A 58 11.456 7.564 -1.215 1.00 0.00 C ATOM 0 H PHE A 58 8.304 2.960 -2.918 1.00 0.00 H new ATOM 0 HA PHE A 58 11.024 3.563 -3.929 1.00 0.00 H new ATOM 0 HB2 PHE A 58 9.972 3.053 -1.129 1.00 0.00 H new ATOM 0 HB3 PHE A 58 11.663 2.829 -1.530 1.00 0.00 H new ATOM 0 HD1 PHE A 58 8.949 5.315 -1.259 1.00 0.00 H new ATOM 0 HD2 PHE A 58 13.118 4.713 -1.890 1.00 0.00 H new ATOM 0 HE1 PHE A 58 9.345 7.715 -0.916 1.00 0.00 H new ATOM 0 HE2 PHE A 58 13.517 7.114 -1.551 1.00 0.00 H new ATOM 0 HZ PHE A 58 11.631 8.620 -1.068 1.00 0.00 H new ATOM 864 N PRO A 59 10.780 1.145 -4.739 1.00 0.00 N ATOM 865 CA PRO A 59 10.979 -0.256 -5.122 1.00 0.00 C ATOM 866 C PRO A 59 12.310 -0.810 -4.624 1.00 0.00 C ATOM 867 O PRO A 59 12.622 -1.981 -4.836 1.00 0.00 O ATOM 868 CB PRO A 59 10.957 -0.211 -6.652 1.00 0.00 C ATOM 869 CG PRO A 59 11.377 1.176 -6.996 1.00 0.00 C ATOM 870 CD PRO A 59 10.850 2.054 -5.895 1.00 0.00 C ATOM 0 HA PRO A 59 10.221 -0.909 -4.690 1.00 0.00 H new ATOM 0 HB2 PRO A 59 11.637 -0.948 -7.080 1.00 0.00 H new ATOM 0 HB3 PRO A 59 9.963 -0.431 -7.040 1.00 0.00 H new ATOM 0 HG2 PRO A 59 12.462 1.249 -7.067 1.00 0.00 H new ATOM 0 HG3 PRO A 59 10.973 1.478 -7.963 1.00 0.00 H new ATOM 0 HD2 PRO A 59 11.512 2.899 -5.703 1.00 0.00 H new ATOM 0 HD3 PRO A 59 9.872 2.466 -6.143 1.00 0.00 H new ATOM 878 N GLU A 60 13.089 0.040 -3.962 1.00 0.00 N ATOM 879 CA GLU A 60 14.386 -0.367 -3.434 1.00 0.00 C ATOM 880 C GLU A 60 14.262 -0.841 -1.989 1.00 0.00 C ATOM 881 O GLU A 60 14.941 -1.778 -1.570 1.00 0.00 O ATOM 882 CB GLU A 60 15.382 0.792 -3.518 1.00 0.00 C ATOM 883 CG GLU A 60 16.780 0.430 -3.045 1.00 0.00 C ATOM 884 CD GLU A 60 17.835 0.670 -4.107 1.00 0.00 C ATOM 885 OE1 GLU A 60 18.116 1.849 -4.408 1.00 0.00 O ATOM 886 OE2 GLU A 60 18.379 -0.320 -4.637 1.00 0.00 O ATOM 0 H GLU A 60 12.845 1.013 -3.779 1.00 0.00 H new ATOM 0 HA GLU A 60 14.752 -1.196 -4.040 1.00 0.00 H new ATOM 0 HB2 GLU A 60 15.436 1.140 -4.550 1.00 0.00 H new ATOM 0 HB3 GLU A 60 15.010 1.624 -2.920 1.00 0.00 H new ATOM 0 HG2 GLU A 60 17.023 1.016 -2.158 1.00 0.00 H new ATOM 0 HG3 GLU A 60 16.799 -0.619 -2.749 1.00 0.00 H new ATOM 893 N LYS A 61 13.389 -0.187 -1.231 1.00 0.00 N ATOM 894 CA LYS A 61 13.173 -0.540 0.167 1.00 0.00 C ATOM 895 C LYS A 61 11.932 -1.414 0.322 1.00 0.00 C ATOM 896 O LYS A 61 11.867 -2.265 1.208 1.00 0.00 O ATOM 897 CB LYS A 61 13.028 0.724 1.017 1.00 0.00 C ATOM 898 CG LYS A 61 14.322 1.504 1.171 1.00 0.00 C ATOM 899 CD LYS A 61 14.385 2.676 0.206 1.00 0.00 C ATOM 900 CE LYS A 61 14.810 3.955 0.910 1.00 0.00 C ATOM 901 NZ LYS A 61 15.761 4.753 0.086 1.00 0.00 N ATOM 0 H LYS A 61 12.819 0.591 -1.562 1.00 0.00 H new ATOM 0 HA LYS A 61 14.039 -1.105 0.511 1.00 0.00 H new ATOM 0 HB2 LYS A 61 12.275 1.371 0.566 1.00 0.00 H new ATOM 0 HB3 LYS A 61 12.660 0.447 2.005 1.00 0.00 H new ATOM 0 HG2 LYS A 61 14.408 1.869 2.194 1.00 0.00 H new ATOM 0 HG3 LYS A 61 15.170 0.842 0.996 1.00 0.00 H new ATOM 0 HD2 LYS A 61 15.087 2.451 -0.597 1.00 0.00 H new ATOM 0 HD3 LYS A 61 13.409 2.821 -0.256 1.00 0.00 H new ATOM 0 HE2 LYS A 61 13.929 4.557 1.133 1.00 0.00 H new ATOM 0 HE3 LYS A 61 15.276 3.707 1.864 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 16.026 5.617 0.601 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 16.613 4.188 -0.105 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 15.308 5.012 -0.814 1.00 0.00 H new ATOM 915 N GLY A 62 10.949 -1.199 -0.548 1.00 0.00 N ATOM 916 CA GLY A 62 9.725 -1.975 -0.490 1.00 0.00 C ATOM 917 C GLY A 62 8.602 -1.238 0.213 1.00 0.00 C ATOM 918 O GLY A 62 7.875 -1.822 1.016 1.00 0.00 O ATOM 0 H GLY A 62 10.979 -0.501 -1.291 1.00 0.00 H new ATOM 0 HA2 GLY A 62 9.411 -2.228 -1.503 1.00 0.00 H new ATOM 0 HA3 GLY A 62 9.919 -2.914 0.028 1.00 0.00 H new ATOM 922 N TYR A 63 8.463 0.049 -0.086 1.00 0.00 N ATOM 923 CA TYR A 63 7.424 0.868 0.527 1.00 0.00 C ATOM 924 C TYR A 63 7.059 2.046 -0.371 1.00 0.00 C ATOM 925 O TYR A 63 7.763 2.349 -1.335 1.00 0.00 O ATOM 926 CB TYR A 63 7.887 1.378 1.893 1.00 0.00 C ATOM 927 CG TYR A 63 8.882 2.512 1.810 1.00 0.00 C ATOM 928 CD1 TYR A 63 8.488 3.779 1.399 1.00 0.00 C ATOM 929 CD2 TYR A 63 10.218 2.316 2.143 1.00 0.00 C ATOM 930 CE1 TYR A 63 9.395 4.820 1.322 1.00 0.00 C ATOM 931 CE2 TYR A 63 11.130 3.351 2.070 1.00 0.00 C ATOM 932 CZ TYR A 63 10.715 4.600 1.658 1.00 0.00 C ATOM 933 OH TYR A 63 11.621 5.632 1.584 1.00 0.00 O ATOM 0 H TYR A 63 9.057 0.547 -0.749 1.00 0.00 H new ATOM 0 HA TYR A 63 6.538 0.247 0.660 1.00 0.00 H new ATOM 0 HB2 TYR A 63 7.018 1.709 2.461 1.00 0.00 H new ATOM 0 HB3 TYR A 63 8.335 0.553 2.447 1.00 0.00 H new ATOM 0 HD1 TYR A 63 7.455 3.954 1.135 1.00 0.00 H new ATOM 0 HD2 TYR A 63 10.548 1.339 2.464 1.00 0.00 H new ATOM 0 HE1 TYR A 63 9.072 5.799 1.001 1.00 0.00 H new ATOM 0 HE2 TYR A 63 12.164 3.183 2.334 1.00 0.00 H new ATOM 0 HH TYR A 63 11.709 5.924 0.653 1.00 0.00 H new ATOM 943 N SER A 64 5.954 2.709 -0.047 1.00 0.00 N ATOM 944 CA SER A 64 5.492 3.853 -0.825 1.00 0.00 C ATOM 945 C SER A 64 4.838 4.895 0.078 1.00 0.00 C ATOM 946 O SER A 64 4.429 4.593 1.200 1.00 0.00 O ATOM 947 CB SER A 64 4.503 3.400 -1.900 1.00 0.00 C ATOM 948 OG SER A 64 4.049 4.498 -2.671 1.00 0.00 O ATOM 0 H SER A 64 5.361 2.474 0.749 1.00 0.00 H new ATOM 0 HA SER A 64 6.358 4.307 -1.307 1.00 0.00 H new ATOM 0 HB2 SER A 64 4.979 2.667 -2.551 1.00 0.00 H new ATOM 0 HB3 SER A 64 3.653 2.905 -1.431 1.00 0.00 H new ATOM 0 HG SER A 64 4.789 5.125 -2.815 1.00 0.00 H new ATOM 954 N PHE A 65 4.743 6.123 -0.420 1.00 0.00 N ATOM 955 CA PHE A 65 4.140 7.212 0.340 1.00 0.00 C ATOM 956 C PHE A 65 2.965 7.821 -0.420 1.00 0.00 C ATOM 957 O PHE A 65 3.080 8.153 -1.600 1.00 0.00 O ATOM 958 CB PHE A 65 5.182 8.291 0.641 1.00 0.00 C ATOM 959 CG PHE A 65 6.006 8.005 1.864 1.00 0.00 C ATOM 960 CD1 PHE A 65 5.397 7.660 3.060 1.00 0.00 C ATOM 961 CD2 PHE A 65 7.388 8.080 1.817 1.00 0.00 C ATOM 962 CE1 PHE A 65 6.153 7.397 4.187 1.00 0.00 C ATOM 963 CE2 PHE A 65 8.150 7.818 2.941 1.00 0.00 C ATOM 964 CZ PHE A 65 7.531 7.475 4.127 1.00 0.00 C ATOM 0 H PHE A 65 5.076 6.389 -1.347 1.00 0.00 H new ATOM 0 HA PHE A 65 3.769 6.803 1.280 1.00 0.00 H new ATOM 0 HB2 PHE A 65 5.845 8.394 -0.218 1.00 0.00 H new ATOM 0 HB3 PHE A 65 4.676 9.248 0.769 1.00 0.00 H new ATOM 0 HD1 PHE A 65 4.320 7.596 3.112 1.00 0.00 H new ATOM 0 HD2 PHE A 65 7.877 8.346 0.891 1.00 0.00 H new ATOM 0 HE1 PHE A 65 5.667 7.131 5.114 1.00 0.00 H new ATOM 0 HE2 PHE A 65 9.227 7.881 2.891 1.00 0.00 H new ATOM 0 HZ PHE A 65 8.123 7.268 5.006 1.00 0.00 H new ATOM 974 N VAL A 66 1.835 7.964 0.265 1.00 0.00 N ATOM 975 CA VAL A 66 0.639 8.533 -0.343 1.00 0.00 C ATOM 976 C VAL A 66 -0.097 9.442 0.634 1.00 0.00 C ATOM 977 O VAL A 66 -0.583 8.990 1.671 1.00 0.00 O ATOM 978 CB VAL A 66 -0.324 7.431 -0.827 1.00 0.00 C ATOM 979 CG1 VAL A 66 -1.604 8.043 -1.376 1.00 0.00 C ATOM 980 CG2 VAL A 66 0.351 6.555 -1.871 1.00 0.00 C ATOM 0 H VAL A 66 1.723 7.693 1.242 1.00 0.00 H new ATOM 0 HA VAL A 66 0.970 9.119 -1.200 1.00 0.00 H new ATOM 0 HB VAL A 66 -0.588 6.803 0.024 1.00 0.00 H new ATOM 0 HG11 VAL A 66 -2.271 7.250 -1.713 1.00 0.00 H new ATOM 0 HG12 VAL A 66 -2.095 8.622 -0.594 1.00 0.00 H new ATOM 0 HG13 VAL A 66 -1.364 8.696 -2.215 1.00 0.00 H new ATOM 0 HG21 VAL A 66 -0.343 5.782 -2.202 1.00 0.00 H new ATOM 0 HG22 VAL A 66 0.646 7.167 -2.724 1.00 0.00 H new ATOM 0 HG23 VAL A 66 1.235 6.087 -1.437 1.00 0.00 H new ATOM 990 N ARG A 67 -0.175 10.725 0.297 1.00 0.00 N ATOM 991 CA ARG A 67 -0.851 11.698 1.146 1.00 0.00 C ATOM 992 C ARG A 67 -2.205 12.085 0.558 1.00 0.00 C ATOM 993 O ARG A 67 -2.318 12.369 -0.634 1.00 0.00 O ATOM 994 CB ARG A 67 0.017 12.947 1.318 1.00 0.00 C ATOM 995 CG ARG A 67 1.062 12.814 2.414 1.00 0.00 C ATOM 996 CD ARG A 67 2.326 12.144 1.901 1.00 0.00 C ATOM 997 NE ARG A 67 3.103 13.028 1.037 1.00 0.00 N ATOM 998 CZ ARG A 67 3.709 14.130 1.466 1.00 0.00 C ATOM 999 NH1 ARG A 67 3.629 14.480 2.743 1.00 0.00 N ATOM 1000 NH2 ARG A 67 4.397 14.884 0.618 1.00 0.00 N ATOM 0 H ARG A 67 0.222 11.115 -0.558 1.00 0.00 H new ATOM 0 HA ARG A 67 -1.015 11.240 2.121 1.00 0.00 H new ATOM 0 HB2 ARG A 67 0.517 13.164 0.374 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -0.626 13.798 1.541 1.00 0.00 H new ATOM 0 HG2 ARG A 67 1.306 13.801 2.807 1.00 0.00 H new ATOM 0 HG3 ARG A 67 0.652 12.234 3.241 1.00 0.00 H new ATOM 0 HD2 ARG A 67 2.940 11.833 2.746 1.00 0.00 H new ATOM 0 HD3 ARG A 67 2.060 11.242 1.351 1.00 0.00 H new ATOM 0 HE ARG A 67 3.185 12.786 0.049 1.00 0.00 H new ATOM 0 HH11 ARG A 67 3.101 13.903 3.398 1.00 0.00 H new ATOM 0 HH12 ARG A 67 4.095 15.326 3.070 1.00 0.00 H new ATOM 0 HH21 ARG A 67 4.461 14.618 -0.365 1.00 0.00 H new ATOM 0 HH22 ARG A 67 4.862 15.730 0.949 1.00 0.00 H new ATOM 1014 N PHE A 68 -3.230 12.094 1.403 1.00 0.00 N ATOM 1015 CA PHE A 68 -4.577 12.444 0.968 1.00 0.00 C ATOM 1016 C PHE A 68 -4.938 13.861 1.402 1.00 0.00 C ATOM 1017 O PHE A 68 -4.419 14.369 2.397 1.00 0.00 O ATOM 1018 CB PHE A 68 -5.594 11.450 1.535 1.00 0.00 C ATOM 1019 CG PHE A 68 -5.477 10.073 0.947 1.00 0.00 C ATOM 1020 CD1 PHE A 68 -4.464 9.217 1.352 1.00 0.00 C ATOM 1021 CD2 PHE A 68 -6.378 9.633 -0.008 1.00 0.00 C ATOM 1022 CE1 PHE A 68 -4.354 7.949 0.814 1.00 0.00 C ATOM 1023 CE2 PHE A 68 -6.273 8.366 -0.549 1.00 0.00 C ATOM 1024 CZ PHE A 68 -5.259 7.524 -0.139 1.00 0.00 C ATOM 0 H PHE A 68 -3.154 11.863 2.394 1.00 0.00 H new ATOM 0 HA PHE A 68 -4.603 12.399 -0.121 1.00 0.00 H new ATOM 0 HB2 PHE A 68 -5.465 11.387 2.616 1.00 0.00 H new ATOM 0 HB3 PHE A 68 -6.600 11.829 1.355 1.00 0.00 H new ATOM 0 HD1 PHE A 68 -3.753 9.545 2.096 1.00 0.00 H new ATOM 0 HD2 PHE A 68 -7.172 10.288 -0.334 1.00 0.00 H new ATOM 0 HE1 PHE A 68 -3.561 7.291 1.138 1.00 0.00 H new ATOM 0 HE2 PHE A 68 -6.984 8.035 -1.292 1.00 0.00 H new ATOM 0 HZ PHE A 68 -5.173 6.534 -0.563 1.00 0.00 H new ATOM 1034 N SER A 69 -5.831 14.495 0.650 1.00 0.00 N ATOM 1035 CA SER A 69 -6.260 15.856 0.954 1.00 0.00 C ATOM 1036 C SER A 69 -7.027 15.903 2.271 1.00 0.00 C ATOM 1037 O SER A 69 -7.190 16.965 2.873 1.00 0.00 O ATOM 1038 CB SER A 69 -7.131 16.404 -0.178 1.00 0.00 C ATOM 1039 OG SER A 69 -8.406 15.783 -0.186 1.00 0.00 O ATOM 0 H SER A 69 -6.272 14.088 -0.175 1.00 0.00 H new ATOM 0 HA SER A 69 -5.370 16.478 1.051 1.00 0.00 H new ATOM 0 HB2 SER A 69 -7.248 17.481 -0.062 1.00 0.00 H new ATOM 0 HB3 SER A 69 -6.636 16.238 -1.135 1.00 0.00 H new ATOM 0 HG SER A 69 -8.945 16.151 -0.917 1.00 0.00 H new ATOM 1045 N THR A 70 -7.500 14.742 2.715 1.00 0.00 N ATOM 1046 CA THR A 70 -8.251 14.648 3.960 1.00 0.00 C ATOM 1047 C THR A 70 -7.821 13.432 4.772 1.00 0.00 C ATOM 1048 O THR A 70 -7.209 12.505 4.243 1.00 0.00 O ATOM 1049 CB THR A 70 -9.767 14.567 3.696 1.00 0.00 C ATOM 1050 OG1 THR A 70 -10.073 13.372 2.967 1.00 0.00 O ATOM 1051 CG2 THR A 70 -10.247 15.780 2.916 1.00 0.00 C ATOM 0 H THR A 70 -7.376 13.853 2.230 1.00 0.00 H new ATOM 0 HA THR A 70 -8.036 15.553 4.528 1.00 0.00 H new ATOM 0 HB THR A 70 -10.281 14.548 4.657 1.00 0.00 H new ATOM 0 HG1 THR A 70 -11.038 13.326 2.804 1.00 0.00 H new ATOM 0 HG21 THR A 70 -11.320 15.699 2.742 1.00 0.00 H new ATOM 0 HG22 THR A 70 -10.039 16.685 3.486 1.00 0.00 H new ATOM 0 HG23 THR A 70 -9.727 15.826 1.959 1.00 0.00 H new ATOM 1059 N HIS A 71 -8.147 13.442 6.061 1.00 0.00 N ATOM 1060 CA HIS A 71 -7.795 12.338 6.947 1.00 0.00 C ATOM 1061 C HIS A 71 -8.801 11.198 6.821 1.00 0.00 C ATOM 1062 O HIS A 71 -8.441 10.026 6.921 1.00 0.00 O ATOM 1063 CB HIS A 71 -7.732 12.820 8.397 1.00 0.00 C ATOM 1064 CG HIS A 71 -7.095 11.834 9.328 1.00 0.00 C ATOM 1065 ND1 HIS A 71 -5.840 12.013 9.869 1.00 0.00 N ATOM 1066 CD2 HIS A 71 -7.549 10.655 9.815 1.00 0.00 C ATOM 1067 CE1 HIS A 71 -5.548 10.986 10.647 1.00 0.00 C ATOM 1068 NE2 HIS A 71 -6.569 10.148 10.632 1.00 0.00 N ATOM 0 H HIS A 71 -8.654 14.202 6.515 1.00 0.00 H new ATOM 0 HA HIS A 71 -6.813 11.967 6.652 1.00 0.00 H new ATOM 0 HB2 HIS A 71 -7.176 13.756 8.436 1.00 0.00 H new ATOM 0 HB3 HIS A 71 -8.743 13.035 8.744 1.00 0.00 H new ATOM 0 HD1 HIS A 71 -5.232 12.813 9.696 1.00 0.00 H new ATOM 0 HD2 HIS A 71 -8.504 10.198 9.601 1.00 0.00 H new ATOM 0 HE1 HIS A 71 -4.630 10.854 11.201 1.00 0.00 H new ATOM 1076 N GLU A 72 -10.064 11.551 6.601 1.00 0.00 N ATOM 1077 CA GLU A 72 -11.122 10.558 6.463 1.00 0.00 C ATOM 1078 C GLU A 72 -10.842 9.625 5.288 1.00 0.00 C ATOM 1079 O GLU A 72 -10.972 8.407 5.404 1.00 0.00 O ATOM 1080 CB GLU A 72 -12.476 11.244 6.273 1.00 0.00 C ATOM 1081 CG GLU A 72 -13.260 11.412 7.563 1.00 0.00 C ATOM 1082 CD GLU A 72 -14.746 11.177 7.377 1.00 0.00 C ATOM 1083 OE1 GLU A 72 -15.225 11.286 6.228 1.00 0.00 O ATOM 1084 OE2 GLU A 72 -15.432 10.884 8.379 1.00 0.00 O ATOM 0 H GLU A 72 -10.379 12.517 6.515 1.00 0.00 H new ATOM 0 HA GLU A 72 -11.150 9.965 7.377 1.00 0.00 H new ATOM 0 HB2 GLU A 72 -12.317 12.224 5.824 1.00 0.00 H new ATOM 0 HB3 GLU A 72 -13.072 10.664 5.569 1.00 0.00 H new ATOM 0 HG2 GLU A 72 -12.877 10.717 8.310 1.00 0.00 H new ATOM 0 HG3 GLU A 72 -13.101 12.418 7.952 1.00 0.00 H new ATOM 1091 N SER A 73 -10.460 10.207 4.156 1.00 0.00 N ATOM 1092 CA SER A 73 -10.165 9.431 2.958 1.00 0.00 C ATOM 1093 C SER A 73 -9.046 8.429 3.221 1.00 0.00 C ATOM 1094 O SER A 73 -9.132 7.266 2.824 1.00 0.00 O ATOM 1095 CB SER A 73 -9.774 10.358 1.806 1.00 0.00 C ATOM 1096 OG SER A 73 -10.860 10.554 0.917 1.00 0.00 O ATOM 0 H SER A 73 -10.348 11.215 4.044 1.00 0.00 H new ATOM 0 HA SER A 73 -11.065 8.881 2.682 1.00 0.00 H new ATOM 0 HB2 SER A 73 -9.447 11.319 2.203 1.00 0.00 H new ATOM 0 HB3 SER A 73 -8.929 9.933 1.264 1.00 0.00 H new ATOM 0 HG SER A 73 -10.584 11.152 0.191 1.00 0.00 H new ATOM 1102 N ALA A 74 -7.996 8.887 3.894 1.00 0.00 N ATOM 1103 CA ALA A 74 -6.860 8.031 4.213 1.00 0.00 C ATOM 1104 C ALA A 74 -7.285 6.860 5.093 1.00 0.00 C ATOM 1105 O ALA A 74 -7.059 5.700 4.749 1.00 0.00 O ATOM 1106 CB ALA A 74 -5.767 8.839 4.898 1.00 0.00 C ATOM 0 H ALA A 74 -7.908 9.846 4.229 1.00 0.00 H new ATOM 0 HA ALA A 74 -6.468 7.627 3.280 1.00 0.00 H new ATOM 0 HB1 ALA A 74 -4.925 8.188 5.131 1.00 0.00 H new ATOM 0 HB2 ALA A 74 -5.435 9.638 4.235 1.00 0.00 H new ATOM 0 HB3 ALA A 74 -6.157 9.271 5.820 1.00 0.00 H new ATOM 1112 N ALA A 75 -7.900 7.172 6.228 1.00 0.00 N ATOM 1113 CA ALA A 75 -8.358 6.144 7.156 1.00 0.00 C ATOM 1114 C ALA A 75 -9.194 5.091 6.439 1.00 0.00 C ATOM 1115 O ALA A 75 -9.214 3.925 6.834 1.00 0.00 O ATOM 1116 CB ALA A 75 -9.154 6.774 8.289 1.00 0.00 C ATOM 0 H ALA A 75 -8.093 8.128 6.528 1.00 0.00 H new ATOM 0 HA ALA A 75 -7.482 5.649 7.575 1.00 0.00 H new ATOM 0 HB1 ALA A 75 -9.490 5.996 8.974 1.00 0.00 H new ATOM 0 HB2 ALA A 75 -8.524 7.483 8.826 1.00 0.00 H new ATOM 0 HB3 ALA A 75 -10.019 7.295 7.880 1.00 0.00 H new ATOM 1122 N HIS A 76 -9.887 5.508 5.385 1.00 0.00 N ATOM 1123 CA HIS A 76 -10.728 4.600 4.613 1.00 0.00 C ATOM 1124 C HIS A 76 -9.876 3.600 3.836 1.00 0.00 C ATOM 1125 O HIS A 76 -10.199 2.414 3.771 1.00 0.00 O ATOM 1126 CB HIS A 76 -11.616 5.387 3.649 1.00 0.00 C ATOM 1127 CG HIS A 76 -12.918 5.819 4.252 1.00 0.00 C ATOM 1128 ND1 HIS A 76 -13.711 4.982 5.008 1.00 0.00 N ATOM 1129 CD2 HIS A 76 -13.562 7.008 4.208 1.00 0.00 C ATOM 1130 CE1 HIS A 76 -14.788 5.639 5.402 1.00 0.00 C ATOM 1131 NE2 HIS A 76 -14.722 6.870 4.929 1.00 0.00 N ATOM 0 H HIS A 76 -9.883 6.470 5.045 1.00 0.00 H new ATOM 0 HA HIS A 76 -11.360 4.050 5.310 1.00 0.00 H new ATOM 0 HB2 HIS A 76 -11.074 6.268 3.305 1.00 0.00 H new ATOM 0 HB3 HIS A 76 -11.817 4.774 2.771 1.00 0.00 H new ATOM 0 HD2 HIS A 76 -13.226 7.900 3.700 1.00 0.00 H new ATOM 0 HE1 HIS A 76 -15.587 5.237 6.008 1.00 0.00 H new ATOM 0 HE2 HIS A 76 -15.419 7.600 5.076 1.00 0.00 H new ATOM 1139 N ALA A 77 -8.787 4.088 3.249 1.00 0.00 N ATOM 1140 CA ALA A 77 -7.890 3.236 2.479 1.00 0.00 C ATOM 1141 C ALA A 77 -7.061 2.342 3.394 1.00 0.00 C ATOM 1142 O ALA A 77 -6.768 1.194 3.058 1.00 0.00 O ATOM 1143 CB ALA A 77 -6.980 4.085 1.604 1.00 0.00 C ATOM 0 H ALA A 77 -8.506 5.067 3.292 1.00 0.00 H new ATOM 0 HA ALA A 77 -8.497 2.594 1.841 1.00 0.00 H new ATOM 0 HB1 ALA A 77 -6.315 3.436 1.034 1.00 0.00 H new ATOM 0 HB2 ALA A 77 -7.585 4.678 0.918 1.00 0.00 H new ATOM 0 HB3 ALA A 77 -6.388 4.750 2.233 1.00 0.00 H new ATOM 1149 N ILE A 78 -6.685 2.873 4.553 1.00 0.00 N ATOM 1150 CA ILE A 78 -5.890 2.122 5.516 1.00 0.00 C ATOM 1151 C ILE A 78 -6.692 0.968 6.108 1.00 0.00 C ATOM 1152 O ILE A 78 -6.293 -0.193 6.013 1.00 0.00 O ATOM 1153 CB ILE A 78 -5.390 3.025 6.659 1.00 0.00 C ATOM 1154 CG1 ILE A 78 -4.401 4.062 6.124 1.00 0.00 C ATOM 1155 CG2 ILE A 78 -4.746 2.186 7.753 1.00 0.00 C ATOM 1156 CD1 ILE A 78 -4.036 5.127 7.133 1.00 0.00 C ATOM 0 H ILE A 78 -6.919 3.821 4.848 1.00 0.00 H new ATOM 0 HA ILE A 78 -5.031 1.725 4.976 1.00 0.00 H new ATOM 0 HB ILE A 78 -6.243 3.552 7.086 1.00 0.00 H new ATOM 0 HG12 ILE A 78 -3.493 3.553 5.801 1.00 0.00 H new ATOM 0 HG13 ILE A 78 -4.829 4.540 5.243 1.00 0.00 H new ATOM 0 HG21 ILE A 78 -4.397 2.838 8.554 1.00 0.00 H new ATOM 0 HG22 ILE A 78 -5.478 1.482 8.150 1.00 0.00 H new ATOM 0 HG23 ILE A 78 -3.901 1.636 7.340 1.00 0.00 H new ATOM 0 HD11 ILE A 78 -3.332 5.827 6.684 1.00 0.00 H new ATOM 0 HD12 ILE A 78 -4.935 5.662 7.438 1.00 0.00 H new ATOM 0 HD13 ILE A 78 -3.578 4.660 8.005 1.00 0.00 H new ATOM 1168 N VAL A 79 -7.827 1.295 6.719 1.00 0.00 N ATOM 1169 CA VAL A 79 -8.687 0.286 7.324 1.00 0.00 C ATOM 1170 C VAL A 79 -8.900 -0.893 6.381 1.00 0.00 C ATOM 1171 O VAL A 79 -9.046 -2.034 6.819 1.00 0.00 O ATOM 1172 CB VAL A 79 -10.057 0.874 7.711 1.00 0.00 C ATOM 1173 CG1 VAL A 79 -9.936 1.732 8.960 1.00 0.00 C ATOM 1174 CG2 VAL A 79 -10.636 1.677 6.556 1.00 0.00 C ATOM 0 H VAL A 79 -8.172 2.251 6.808 1.00 0.00 H new ATOM 0 HA VAL A 79 -8.181 -0.061 8.225 1.00 0.00 H new ATOM 0 HB VAL A 79 -10.738 0.052 7.930 1.00 0.00 H new ATOM 0 HG11 VAL A 79 -10.914 2.139 9.218 1.00 0.00 H new ATOM 0 HG12 VAL A 79 -9.567 1.123 9.785 1.00 0.00 H new ATOM 0 HG13 VAL A 79 -9.240 2.550 8.773 1.00 0.00 H new ATOM 0 HG21 VAL A 79 -11.604 2.085 6.846 1.00 0.00 H new ATOM 0 HG22 VAL A 79 -9.958 2.493 6.304 1.00 0.00 H new ATOM 0 HG23 VAL A 79 -10.761 1.029 5.689 1.00 0.00 H new ATOM 1184 N SER A 80 -8.916 -0.609 5.083 1.00 0.00 N ATOM 1185 CA SER A 80 -9.114 -1.645 4.076 1.00 0.00 C ATOM 1186 C SER A 80 -7.777 -2.205 3.602 1.00 0.00 C ATOM 1187 O SER A 80 -7.409 -3.332 3.933 1.00 0.00 O ATOM 1188 CB SER A 80 -9.898 -1.087 2.886 1.00 0.00 C ATOM 1189 OG SER A 80 -11.243 -1.530 2.908 1.00 0.00 O ATOM 0 H SER A 80 -8.794 0.330 4.704 1.00 0.00 H new ATOM 0 HA SER A 80 -9.686 -2.454 4.531 1.00 0.00 H new ATOM 0 HB2 SER A 80 -9.870 0.002 2.907 1.00 0.00 H new ATOM 0 HB3 SER A 80 -9.424 -1.400 1.956 1.00 0.00 H new ATOM 0 HG SER A 80 -11.723 -1.158 2.138 1.00 0.00 H new ATOM 1195 N VAL A 81 -7.052 -1.408 2.822 1.00 0.00 N ATOM 1196 CA VAL A 81 -5.754 -1.821 2.301 1.00 0.00 C ATOM 1197 C VAL A 81 -4.945 -2.555 3.364 1.00 0.00 C ATOM 1198 O VAL A 81 -4.211 -3.495 3.060 1.00 0.00 O ATOM 1199 CB VAL A 81 -4.943 -0.614 1.795 1.00 0.00 C ATOM 1200 CG1 VAL A 81 -3.597 -1.067 1.250 1.00 0.00 C ATOM 1201 CG2 VAL A 81 -5.726 0.150 0.739 1.00 0.00 C ATOM 0 H VAL A 81 -7.342 -0.473 2.537 1.00 0.00 H new ATOM 0 HA VAL A 81 -5.947 -2.495 1.466 1.00 0.00 H new ATOM 0 HB VAL A 81 -4.761 0.057 2.634 1.00 0.00 H new ATOM 0 HG11 VAL A 81 -3.037 -0.201 0.897 1.00 0.00 H new ATOM 0 HG12 VAL A 81 -3.034 -1.566 2.039 1.00 0.00 H new ATOM 0 HG13 VAL A 81 -3.754 -1.760 0.423 1.00 0.00 H new ATOM 0 HG21 VAL A 81 -5.137 1.000 0.393 1.00 0.00 H new ATOM 0 HG22 VAL A 81 -5.941 -0.509 -0.102 1.00 0.00 H new ATOM 0 HG23 VAL A 81 -6.662 0.508 1.168 1.00 0.00 H new ATOM 1211 N ASN A 82 -5.084 -2.121 4.612 1.00 0.00 N ATOM 1212 CA ASN A 82 -4.366 -2.737 5.721 1.00 0.00 C ATOM 1213 C ASN A 82 -4.737 -4.210 5.858 1.00 0.00 C ATOM 1214 O ASN A 82 -5.705 -4.557 6.534 1.00 0.00 O ATOM 1215 CB ASN A 82 -4.670 -1.999 7.027 1.00 0.00 C ATOM 1216 CG ASN A 82 -4.028 -2.663 8.229 1.00 0.00 C ATOM 1217 OD1 ASN A 82 -2.839 -2.484 8.490 1.00 0.00 O ATOM 1218 ND2 ASN A 82 -4.817 -3.436 8.968 1.00 0.00 N ATOM 0 H ASN A 82 -5.688 -1.344 4.881 1.00 0.00 H new ATOM 0 HA ASN A 82 -3.298 -2.667 5.513 1.00 0.00 H new ATOM 0 HB2 ASN A 82 -4.316 -0.971 6.951 1.00 0.00 H new ATOM 0 HB3 ASN A 82 -5.749 -1.954 7.173 1.00 0.00 H new ATOM 0 HD21 ASN A 82 -4.442 -3.910 9.790 1.00 0.00 H new ATOM 0 HD22 ASN A 82 -5.797 -3.555 8.713 1.00 0.00 H new ATOM 1225 N GLY A 83 -3.959 -5.074 5.213 1.00 0.00 N ATOM 1226 CA GLY A 83 -4.222 -6.500 5.276 1.00 0.00 C ATOM 1227 C GLY A 83 -4.576 -7.085 3.923 1.00 0.00 C ATOM 1228 O GLY A 83 -4.918 -8.263 3.817 1.00 0.00 O ATOM 0 H GLY A 83 -3.151 -4.812 4.648 1.00 0.00 H new ATOM 0 HA2 GLY A 83 -3.344 -7.011 5.671 1.00 0.00 H new ATOM 0 HA3 GLY A 83 -5.039 -6.685 5.973 1.00 0.00 H new ATOM 1232 N THR A 84 -4.497 -6.259 2.884 1.00 0.00 N ATOM 1233 CA THR A 84 -4.815 -6.699 1.532 1.00 0.00 C ATOM 1234 C THR A 84 -3.586 -7.278 0.839 1.00 0.00 C ATOM 1235 O THR A 84 -2.473 -7.201 1.359 1.00 0.00 O ATOM 1236 CB THR A 84 -5.373 -5.543 0.681 1.00 0.00 C ATOM 1237 OG1 THR A 84 -4.426 -4.470 0.631 1.00 0.00 O ATOM 1238 CG2 THR A 84 -6.690 -5.038 1.251 1.00 0.00 C ATOM 0 H THR A 84 -4.215 -5.281 2.954 1.00 0.00 H new ATOM 0 HA THR A 84 -5.577 -7.473 1.623 1.00 0.00 H new ATOM 0 HB THR A 84 -5.551 -5.917 -0.327 1.00 0.00 H new ATOM 0 HG1 THR A 84 -4.371 -4.041 1.510 1.00 0.00 H new ATOM 0 HG21 THR A 84 -7.065 -4.222 0.633 1.00 0.00 H new ATOM 0 HG22 THR A 84 -7.418 -5.850 1.260 1.00 0.00 H new ATOM 0 HG23 THR A 84 -6.533 -4.680 2.269 1.00 0.00 H new ATOM 1246 N THR A 85 -3.795 -7.859 -0.339 1.00 0.00 N ATOM 1247 CA THR A 85 -2.704 -8.452 -1.103 1.00 0.00 C ATOM 1248 C THR A 85 -2.734 -7.985 -2.554 1.00 0.00 C ATOM 1249 O THR A 85 -3.695 -8.242 -3.280 1.00 0.00 O ATOM 1250 CB THR A 85 -2.767 -9.991 -1.069 1.00 0.00 C ATOM 1251 OG1 THR A 85 -2.884 -10.446 0.284 1.00 0.00 O ATOM 1252 CG2 THR A 85 -1.526 -10.596 -1.708 1.00 0.00 C ATOM 0 H THR A 85 -4.710 -7.931 -0.784 1.00 0.00 H new ATOM 0 HA THR A 85 -1.775 -8.124 -0.637 1.00 0.00 H new ATOM 0 HB THR A 85 -3.641 -10.311 -1.636 1.00 0.00 H new ATOM 0 HG1 THR A 85 -2.925 -11.425 0.297 1.00 0.00 H new ATOM 0 HG21 THR A 85 -1.592 -11.683 -1.673 1.00 0.00 H new ATOM 0 HG22 THR A 85 -1.455 -10.270 -2.746 1.00 0.00 H new ATOM 0 HG23 THR A 85 -0.640 -10.269 -1.164 1.00 0.00 H new ATOM 1260 N ILE A 86 -1.674 -7.300 -2.971 1.00 0.00 N ATOM 1261 CA ILE A 86 -1.579 -6.801 -4.337 1.00 0.00 C ATOM 1262 C ILE A 86 -0.461 -7.503 -5.103 1.00 0.00 C ATOM 1263 O ILE A 86 0.689 -7.515 -4.667 1.00 0.00 O ATOM 1264 CB ILE A 86 -1.327 -5.281 -4.365 1.00 0.00 C ATOM 1265 CG1 ILE A 86 -2.504 -4.536 -3.732 1.00 0.00 C ATOM 1266 CG2 ILE A 86 -1.098 -4.808 -5.793 1.00 0.00 C ATOM 1267 CD1 ILE A 86 -2.242 -3.063 -3.517 1.00 0.00 C ATOM 0 H ILE A 86 -0.870 -7.078 -2.383 1.00 0.00 H new ATOM 0 HA ILE A 86 -2.535 -7.013 -4.817 1.00 0.00 H new ATOM 0 HB ILE A 86 -0.430 -5.065 -3.784 1.00 0.00 H new ATOM 0 HG12 ILE A 86 -3.381 -4.651 -4.369 1.00 0.00 H new ATOM 0 HG13 ILE A 86 -2.743 -4.998 -2.774 1.00 0.00 H new ATOM 0 HG21 ILE A 86 -0.921 -3.732 -5.796 1.00 0.00 H new ATOM 0 HG22 ILE A 86 -0.231 -5.319 -6.211 1.00 0.00 H new ATOM 0 HG23 ILE A 86 -1.977 -5.033 -6.396 1.00 0.00 H new ATOM 0 HD11 ILE A 86 -3.119 -2.600 -3.065 1.00 0.00 H new ATOM 0 HD12 ILE A 86 -1.385 -2.939 -2.856 1.00 0.00 H new ATOM 0 HD13 ILE A 86 -2.033 -2.587 -4.475 1.00 0.00 H new ATOM 1279 N GLU A 87 -0.810 -8.085 -6.246 1.00 0.00 N ATOM 1280 CA GLU A 87 0.165 -8.788 -7.072 1.00 0.00 C ATOM 1281 C GLU A 87 0.835 -9.911 -6.286 1.00 0.00 C ATOM 1282 O GLU A 87 1.983 -10.267 -6.548 1.00 0.00 O ATOM 1283 CB GLU A 87 1.222 -7.813 -7.593 1.00 0.00 C ATOM 1284 CG GLU A 87 0.649 -6.687 -8.437 1.00 0.00 C ATOM 1285 CD GLU A 87 0.646 -7.010 -9.918 1.00 0.00 C ATOM 1286 OE1 GLU A 87 0.193 -8.115 -10.284 1.00 0.00 O ATOM 1287 OE2 GLU A 87 1.096 -6.158 -10.712 1.00 0.00 O ATOM 0 H GLU A 87 -1.759 -8.084 -6.621 1.00 0.00 H new ATOM 0 HA GLU A 87 -0.363 -9.226 -7.919 1.00 0.00 H new ATOM 0 HB2 GLU A 87 1.757 -7.384 -6.746 1.00 0.00 H new ATOM 0 HB3 GLU A 87 1.952 -8.364 -8.186 1.00 0.00 H new ATOM 0 HG2 GLU A 87 -0.370 -6.478 -8.113 1.00 0.00 H new ATOM 0 HG3 GLU A 87 1.230 -5.780 -8.268 1.00 0.00 H new ATOM 1294 N GLY A 88 0.109 -10.465 -5.320 1.00 0.00 N ATOM 1295 CA GLY A 88 0.649 -11.540 -4.510 1.00 0.00 C ATOM 1296 C GLY A 88 1.560 -11.035 -3.408 1.00 0.00 C ATOM 1297 O GLY A 88 2.257 -11.817 -2.762 1.00 0.00 O ATOM 0 H GLY A 88 -0.844 -10.188 -5.084 1.00 0.00 H new ATOM 0 HA2 GLY A 88 -0.172 -12.105 -4.068 1.00 0.00 H new ATOM 0 HA3 GLY A 88 1.203 -12.228 -5.148 1.00 0.00 H new ATOM 1301 N HIS A 89 1.555 -9.724 -3.193 1.00 0.00 N ATOM 1302 CA HIS A 89 2.387 -9.114 -2.162 1.00 0.00 C ATOM 1303 C HIS A 89 1.529 -8.402 -1.121 1.00 0.00 C ATOM 1304 O HIS A 89 0.809 -7.455 -1.438 1.00 0.00 O ATOM 1305 CB HIS A 89 3.374 -8.128 -2.789 1.00 0.00 C ATOM 1306 CG HIS A 89 4.316 -8.763 -3.764 1.00 0.00 C ATOM 1307 ND1 HIS A 89 5.488 -9.382 -3.384 1.00 0.00 N ATOM 1308 CD2 HIS A 89 4.255 -8.873 -5.112 1.00 0.00 C ATOM 1309 CE1 HIS A 89 6.107 -9.845 -4.455 1.00 0.00 C ATOM 1310 NE2 HIS A 89 5.379 -9.549 -5.518 1.00 0.00 N ATOM 0 H HIS A 89 0.984 -9.063 -3.719 1.00 0.00 H new ATOM 0 HA HIS A 89 2.945 -9.907 -1.665 1.00 0.00 H new ATOM 0 HB2 HIS A 89 2.816 -7.341 -3.296 1.00 0.00 H new ATOM 0 HB3 HIS A 89 3.951 -7.651 -1.997 1.00 0.00 H new ATOM 0 HD2 HIS A 89 3.468 -8.498 -5.750 1.00 0.00 H new ATOM 0 HE1 HIS A 89 7.048 -10.375 -4.461 1.00 0.00 H new ATOM 0 HE2 HIS A 89 5.614 -9.784 -6.482 1.00 0.00 H new ATOM 1318 N VAL A 90 1.611 -8.863 0.122 1.00 0.00 N ATOM 1319 CA VAL A 90 0.842 -8.269 1.210 1.00 0.00 C ATOM 1320 C VAL A 90 1.289 -6.837 1.480 1.00 0.00 C ATOM 1321 O VAL A 90 2.426 -6.595 1.883 1.00 0.00 O ATOM 1322 CB VAL A 90 0.977 -9.090 2.506 1.00 0.00 C ATOM 1323 CG1 VAL A 90 2.385 -8.973 3.069 1.00 0.00 C ATOM 1324 CG2 VAL A 90 -0.056 -8.642 3.530 1.00 0.00 C ATOM 0 H VAL A 90 2.202 -9.646 0.402 1.00 0.00 H new ATOM 0 HA VAL A 90 -0.202 -8.268 0.896 1.00 0.00 H new ATOM 0 HB VAL A 90 0.792 -10.139 2.272 1.00 0.00 H new ATOM 0 HG11 VAL A 90 2.461 -9.560 3.984 1.00 0.00 H new ATOM 0 HG12 VAL A 90 3.101 -9.347 2.338 1.00 0.00 H new ATOM 0 HG13 VAL A 90 2.603 -7.928 3.289 1.00 0.00 H new ATOM 0 HG21 VAL A 90 0.054 -9.233 4.440 1.00 0.00 H new ATOM 0 HG22 VAL A 90 0.095 -7.588 3.762 1.00 0.00 H new ATOM 0 HG23 VAL A 90 -1.057 -8.785 3.123 1.00 0.00 H new ATOM 1334 N VAL A 91 0.384 -5.889 1.256 1.00 0.00 N ATOM 1335 CA VAL A 91 0.683 -4.479 1.476 1.00 0.00 C ATOM 1336 C VAL A 91 0.403 -4.077 2.920 1.00 0.00 C ATOM 1337 O VAL A 91 -0.419 -4.692 3.599 1.00 0.00 O ATOM 1338 CB VAL A 91 -0.136 -3.577 0.535 1.00 0.00 C ATOM 1339 CG1 VAL A 91 0.237 -3.839 -0.915 1.00 0.00 C ATOM 1340 CG2 VAL A 91 -1.626 -3.790 0.758 1.00 0.00 C ATOM 0 H VAL A 91 -0.562 -6.072 0.922 1.00 0.00 H new ATOM 0 HA VAL A 91 1.743 -4.344 1.263 1.00 0.00 H new ATOM 0 HB VAL A 91 0.098 -2.537 0.762 1.00 0.00 H new ATOM 0 HG11 VAL A 91 -0.352 -3.192 -1.565 1.00 0.00 H new ATOM 0 HG12 VAL A 91 1.297 -3.632 -1.061 1.00 0.00 H new ATOM 0 HG13 VAL A 91 0.034 -4.882 -1.160 1.00 0.00 H new ATOM 0 HG21 VAL A 91 -2.191 -3.145 0.085 1.00 0.00 H new ATOM 0 HG22 VAL A 91 -1.878 -4.832 0.559 1.00 0.00 H new ATOM 0 HG23 VAL A 91 -1.878 -3.547 1.790 1.00 0.00 H new ATOM 1350 N LYS A 92 1.092 -3.040 3.384 1.00 0.00 N ATOM 1351 CA LYS A 92 0.917 -2.553 4.747 1.00 0.00 C ATOM 1352 C LYS A 92 0.599 -1.061 4.756 1.00 0.00 C ATOM 1353 O LYS A 92 1.440 -0.236 4.398 1.00 0.00 O ATOM 1354 CB LYS A 92 2.178 -2.820 5.573 1.00 0.00 C ATOM 1355 CG LYS A 92 2.040 -3.991 6.531 1.00 0.00 C ATOM 1356 CD LYS A 92 3.391 -4.428 7.074 1.00 0.00 C ATOM 1357 CE LYS A 92 3.911 -5.658 6.346 1.00 0.00 C ATOM 1358 NZ LYS A 92 4.726 -6.528 7.239 1.00 0.00 N ATOM 0 H LYS A 92 1.777 -2.520 2.836 1.00 0.00 H new ATOM 0 HA LYS A 92 0.078 -3.089 5.191 1.00 0.00 H new ATOM 0 HB2 LYS A 92 3.012 -3.011 4.897 1.00 0.00 H new ATOM 0 HB3 LYS A 92 2.427 -1.924 6.141 1.00 0.00 H new ATOM 0 HG2 LYS A 92 1.387 -3.711 7.358 1.00 0.00 H new ATOM 0 HG3 LYS A 92 1.565 -4.828 6.019 1.00 0.00 H new ATOM 0 HD2 LYS A 92 4.107 -3.613 6.971 1.00 0.00 H new ATOM 0 HD3 LYS A 92 3.304 -4.643 8.139 1.00 0.00 H new ATOM 0 HE2 LYS A 92 3.070 -6.229 5.951 1.00 0.00 H new ATOM 0 HE3 LYS A 92 4.514 -5.347 5.493 1.00 0.00 H new ATOM 0 HZ1 LYS A 92 5.062 -7.355 6.706 1.00 0.00 H new ATOM 0 HZ2 LYS A 92 5.542 -5.991 7.596 1.00 0.00 H new ATOM 0 HZ3 LYS A 92 4.144 -6.846 8.040 1.00 0.00 H new ATOM 1372 N CYS A 93 -0.618 -0.723 5.167 1.00 0.00 N ATOM 1373 CA CYS A 93 -1.046 0.670 5.222 1.00 0.00 C ATOM 1374 C CYS A 93 -0.893 1.231 6.632 1.00 0.00 C ATOM 1375 O CYS A 93 -1.494 0.725 7.581 1.00 0.00 O ATOM 1376 CB CYS A 93 -2.500 0.797 4.765 1.00 0.00 C ATOM 1377 SG CYS A 93 -2.706 1.657 3.188 1.00 0.00 S ATOM 0 H CYS A 93 -1.325 -1.394 5.467 1.00 0.00 H new ATOM 0 HA CYS A 93 -0.410 1.246 4.550 1.00 0.00 H new ATOM 0 HB2 CYS A 93 -2.932 -0.200 4.682 1.00 0.00 H new ATOM 0 HB3 CYS A 93 -3.066 1.326 5.532 1.00 0.00 H new ATOM 0 HG CYS A 93 -3.929 2.086 3.084 1.00 0.00 H new ATOM 1383 N TYR A 94 -0.085 2.277 6.763 1.00 0.00 N ATOM 1384 CA TYR A 94 0.150 2.903 8.058 1.00 0.00 C ATOM 1385 C TYR A 94 0.014 4.420 7.962 1.00 0.00 C ATOM 1386 O TYR A 94 -0.281 4.961 6.897 1.00 0.00 O ATOM 1387 CB TYR A 94 1.540 2.537 8.581 1.00 0.00 C ATOM 1388 CG TYR A 94 1.740 1.052 8.780 1.00 0.00 C ATOM 1389 CD1 TYR A 94 0.819 0.296 9.495 1.00 0.00 C ATOM 1390 CD2 TYR A 94 2.851 0.403 8.254 1.00 0.00 C ATOM 1391 CE1 TYR A 94 0.998 -1.061 9.680 1.00 0.00 C ATOM 1392 CE2 TYR A 94 3.038 -0.954 8.432 1.00 0.00 C ATOM 1393 CZ TYR A 94 2.109 -1.681 9.146 1.00 0.00 C ATOM 1394 OH TYR A 94 2.291 -3.033 9.327 1.00 0.00 O ATOM 0 H TYR A 94 0.418 2.709 5.988 1.00 0.00 H new ATOM 0 HA TYR A 94 -0.602 2.532 8.754 1.00 0.00 H new ATOM 0 HB2 TYR A 94 2.291 2.906 7.882 1.00 0.00 H new ATOM 0 HB3 TYR A 94 1.709 3.048 9.529 1.00 0.00 H new ATOM 0 HD1 TYR A 94 -0.052 0.778 9.913 1.00 0.00 H new ATOM 0 HD2 TYR A 94 3.581 0.970 7.696 1.00 0.00 H new ATOM 0 HE1 TYR A 94 0.273 -1.633 10.239 1.00 0.00 H new ATOM 0 HE2 TYR A 94 3.906 -1.442 8.015 1.00 0.00 H new ATOM 0 HH TYR A 94 1.453 -3.438 9.635 1.00 0.00 H new ATOM 1404 N TRP A 95 0.232 5.098 9.083 1.00 0.00 N ATOM 1405 CA TRP A 95 0.134 6.553 9.127 1.00 0.00 C ATOM 1406 C TRP A 95 1.484 7.198 8.834 1.00 0.00 C ATOM 1407 O TRP A 95 2.208 7.587 9.749 1.00 0.00 O ATOM 1408 CB TRP A 95 -0.377 7.010 10.494 1.00 0.00 C ATOM 1409 CG TRP A 95 -1.872 6.993 10.605 1.00 0.00 C ATOM 1410 CD1 TRP A 95 -2.618 6.316 11.527 1.00 0.00 C ATOM 1411 CD2 TRP A 95 -2.800 7.685 9.763 1.00 0.00 C ATOM 1412 NE1 TRP A 95 -3.955 6.545 11.308 1.00 0.00 N ATOM 1413 CE2 TRP A 95 -4.094 7.382 10.233 1.00 0.00 C ATOM 1414 CE3 TRP A 95 -2.666 8.531 8.660 1.00 0.00 C ATOM 1415 CZ2 TRP A 95 -5.242 7.895 9.635 1.00 0.00 C ATOM 1416 CZ3 TRP A 95 -3.807 9.041 8.068 1.00 0.00 C ATOM 1417 CH2 TRP A 95 -5.081 8.721 8.556 1.00 0.00 C ATOM 0 H TRP A 95 0.478 4.664 9.973 1.00 0.00 H new ATOM 0 HA TRP A 95 -0.573 6.868 8.359 1.00 0.00 H new ATOM 0 HB2 TRP A 95 0.045 6.366 11.266 1.00 0.00 H new ATOM 0 HB3 TRP A 95 -0.017 8.020 10.690 1.00 0.00 H new ATOM 0 HD1 TRP A 95 -2.216 5.693 12.312 1.00 0.00 H new ATOM 0 HE1 TRP A 95 -4.721 6.155 11.857 1.00 0.00 H new ATOM 0 HE3 TRP A 95 -1.688 8.783 8.276 1.00 0.00 H new ATOM 0 HZ2 TRP A 95 -6.225 7.650 10.010 1.00 0.00 H new ATOM 0 HZ3 TRP A 95 -3.715 9.697 7.215 1.00 0.00 H new ATOM 0 HH2 TRP A 95 -5.953 9.134 8.071 1.00 0.00 H new ATOM 1428 N GLY A 96 1.817 7.308 7.551 1.00 0.00 N ATOM 1429 CA GLY A 96 3.080 7.907 7.162 1.00 0.00 C ATOM 1430 C GLY A 96 4.192 7.608 8.148 1.00 0.00 C ATOM 1431 O GLY A 96 4.686 6.482 8.216 1.00 0.00 O ATOM 0 H GLY A 96 1.235 6.993 6.775 1.00 0.00 H new ATOM 0 HA2 GLY A 96 3.364 7.539 6.176 1.00 0.00 H new ATOM 0 HA3 GLY A 96 2.955 8.986 7.076 1.00 0.00 H new