USER MOD reduce.3.24.130724 H: found=0, std=0, add=395, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 396 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 Single : A 18 ASN : amide:sc= -15.2! C(o=-15!,f=-28!) USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= -7.64! C(o=-7.6!,f=-13!) USER MOD Single : A 35 SER OG : rot -98:sc= 0.513 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 CYS SG : rot -90:sc= -8.73! USER MOD Single : A 55 GLN : amide:sc= -0.341 K(o=-0.34,f=-3.1!) USER MOD ----------------------------------------------------------------- ATOM 201 N ASP A 13 -3.401 -3.100 -4.667 1.00 0.00 N ATOM 202 CA ASP A 13 -3.513 -1.835 -5.451 1.00 0.00 C ATOM 203 C ASP A 13 -2.125 -1.304 -5.796 1.00 0.00 C ATOM 204 O ASP A 13 -1.152 -1.602 -5.133 1.00 0.00 O ATOM 205 CB ASP A 13 -4.246 -0.861 -4.527 1.00 0.00 C ATOM 206 CG ASP A 13 -4.827 0.288 -5.351 1.00 0.00 C ATOM 207 OD1 ASP A 13 -4.048 1.035 -5.922 1.00 0.00 O ATOM 208 OD2 ASP A 13 -6.040 0.403 -5.398 1.00 0.00 O ATOM 0 HA ASP A 13 -4.041 -1.978 -6.394 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -5.043 -1.379 -3.994 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -3.560 -0.472 -3.774 1.00 0.00 H new ATOM 213 N ARG A 14 -2.024 -0.523 -6.833 1.00 0.00 N ATOM 214 CA ARG A 14 -0.697 0.021 -7.226 1.00 0.00 C ATOM 215 C ARG A 14 0.046 0.546 -5.995 1.00 0.00 C ATOM 216 O ARG A 14 1.260 0.534 -5.936 1.00 0.00 O ATOM 217 CB ARG A 14 -1.010 1.166 -8.189 1.00 0.00 C ATOM 218 CG ARG A 14 -1.598 0.598 -9.481 1.00 0.00 C ATOM 219 CD ARG A 14 -0.510 0.540 -10.554 1.00 0.00 C ATOM 220 NE ARG A 14 -0.947 1.509 -11.596 1.00 0.00 N ATOM 221 CZ ARG A 14 -0.322 1.562 -12.741 1.00 0.00 C ATOM 222 NH1 ARG A 14 0.705 0.788 -12.962 1.00 0.00 N ATOM 223 NH2 ARG A 14 -0.725 2.390 -13.666 1.00 0.00 N ATOM 0 H ARG A 14 -2.804 -0.238 -7.426 1.00 0.00 H new ATOM 0 HA ARG A 14 -0.059 -0.736 -7.683 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -1.715 1.859 -7.730 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -0.103 1.731 -8.407 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -2.001 -0.399 -9.302 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -2.426 1.220 -9.821 1.00 0.00 H new ATOM 0 HD2 ARG A 14 0.463 0.812 -10.145 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -0.414 -0.465 -10.965 1.00 0.00 H new ATOM 0 HE ARG A 14 -1.735 2.131 -11.415 1.00 0.00 H new ATOM 0 HH11 ARG A 14 1.020 0.141 -12.240 1.00 0.00 H new ATOM 0 HH12 ARG A 14 1.192 0.830 -13.857 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -1.528 2.995 -13.494 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -0.237 2.432 -14.561 1.00 0.00 H new ATOM 237 N ILE A 15 -0.676 1.013 -5.013 1.00 0.00 N ATOM 238 CA ILE A 15 -0.016 1.547 -3.789 1.00 0.00 C ATOM 239 C ILE A 15 0.547 0.406 -2.941 1.00 0.00 C ATOM 240 O ILE A 15 1.407 0.608 -2.107 1.00 0.00 O ATOM 241 CB ILE A 15 -1.121 2.277 -3.033 1.00 0.00 C ATOM 242 CG1 ILE A 15 -1.854 3.221 -3.988 1.00 0.00 C ATOM 243 CG2 ILE A 15 -0.505 3.083 -1.892 1.00 0.00 C ATOM 244 CD1 ILE A 15 -0.834 4.048 -4.773 1.00 0.00 C ATOM 0 H ILE A 15 -1.695 1.048 -5.006 1.00 0.00 H new ATOM 0 HA ILE A 15 0.821 2.203 -4.028 1.00 0.00 H new ATOM 0 HB ILE A 15 -1.827 1.552 -2.628 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -2.478 2.648 -4.674 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -2.517 3.880 -3.427 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -1.293 3.606 -1.350 1.00 0.00 H new ATOM 0 HG22 ILE A 15 0.018 2.410 -1.213 1.00 0.00 H new ATOM 0 HG23 ILE A 15 0.200 3.809 -2.298 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -1.357 4.720 -5.453 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -0.228 4.632 -4.080 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -0.189 3.382 -5.346 1.00 0.00 H new ATOM 256 N ASP A 16 0.084 -0.789 -3.152 1.00 0.00 N ATOM 257 CA ASP A 16 0.609 -1.931 -2.358 1.00 0.00 C ATOM 258 C ASP A 16 1.896 -2.466 -2.990 1.00 0.00 C ATOM 259 O ASP A 16 2.889 -2.671 -2.319 1.00 0.00 O ATOM 260 CB ASP A 16 -0.494 -2.990 -2.408 1.00 0.00 C ATOM 261 CG ASP A 16 -1.811 -2.382 -1.920 1.00 0.00 C ATOM 262 OD1 ASP A 16 -2.159 -1.312 -2.395 1.00 0.00 O ATOM 263 OD2 ASP A 16 -2.449 -2.995 -1.082 1.00 0.00 O ATOM 0 H ASP A 16 -0.633 -1.026 -3.837 1.00 0.00 H new ATOM 0 HA ASP A 16 0.852 -1.645 -1.335 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.609 -3.362 -3.426 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -0.222 -3.842 -1.785 1.00 0.00 H new ATOM 268 N ARG A 17 1.887 -2.700 -4.275 1.00 0.00 N ATOM 269 CA ARG A 17 3.115 -3.230 -4.944 1.00 0.00 C ATOM 270 C ARG A 17 4.275 -2.248 -4.793 1.00 0.00 C ATOM 271 O ARG A 17 5.369 -2.622 -4.417 1.00 0.00 O ATOM 272 CB ARG A 17 2.745 -3.411 -6.425 1.00 0.00 C ATOM 273 CG ARG A 17 1.820 -2.279 -6.883 1.00 0.00 C ATOM 274 CD ARG A 17 2.345 -1.689 -8.195 1.00 0.00 C ATOM 275 NE ARG A 17 1.336 -2.079 -9.219 1.00 0.00 N ATOM 276 CZ ARG A 17 1.585 -3.062 -10.040 1.00 0.00 C ATOM 277 NH1 ARG A 17 2.019 -4.203 -9.579 1.00 0.00 N ATOM 278 NH2 ARG A 17 1.401 -2.903 -11.322 1.00 0.00 N ATOM 0 H ARG A 17 1.087 -2.549 -4.890 1.00 0.00 H new ATOM 0 HA ARG A 17 3.438 -4.171 -4.498 1.00 0.00 H new ATOM 0 HB2 ARG A 17 3.649 -3.421 -7.034 1.00 0.00 H new ATOM 0 HB3 ARG A 17 2.253 -4.373 -6.569 1.00 0.00 H new ATOM 0 HG2 ARG A 17 0.807 -2.657 -7.021 1.00 0.00 H new ATOM 0 HG3 ARG A 17 1.770 -1.504 -6.118 1.00 0.00 H new ATOM 0 HD2 ARG A 17 2.444 -0.605 -8.130 1.00 0.00 H new ATOM 0 HD3 ARG A 17 3.331 -2.085 -8.440 1.00 0.00 H new ATOM 0 HE ARG A 17 0.450 -1.577 -9.278 1.00 0.00 H new ATOM 0 HH11 ARG A 17 2.164 -4.326 -8.577 1.00 0.00 H new ATOM 0 HH12 ARG A 17 2.214 -4.972 -10.221 1.00 0.00 H new ATOM 0 HH21 ARG A 17 1.063 -2.011 -11.682 1.00 0.00 H new ATOM 0 HH22 ARG A 17 1.596 -3.671 -11.964 1.00 0.00 H new ATOM 292 N ASN A 18 4.051 -0.998 -5.060 1.00 0.00 N ATOM 293 CA ASN A 18 5.148 -0.007 -4.904 1.00 0.00 C ATOM 294 C ASN A 18 5.517 0.107 -3.431 1.00 0.00 C ATOM 295 O ASN A 18 6.674 0.215 -3.077 1.00 0.00 O ATOM 296 CB ASN A 18 4.582 1.316 -5.428 1.00 0.00 C ATOM 297 CG ASN A 18 3.414 1.753 -4.552 1.00 0.00 C ATOM 298 OD1 ASN A 18 2.778 0.938 -3.923 1.00 0.00 O ATOM 299 ND2 ASN A 18 3.100 3.018 -4.486 1.00 0.00 N ATOM 0 H ASN A 18 3.160 -0.618 -5.379 1.00 0.00 H new ATOM 0 HA ASN A 18 6.050 -0.291 -5.446 1.00 0.00 H new ATOM 0 HB2 ASN A 18 5.358 2.082 -5.426 1.00 0.00 H new ATOM 0 HB3 ASN A 18 4.252 1.199 -6.460 1.00 0.00 H new ATOM 0 HD21 ASN A 18 2.318 3.320 -3.904 1.00 0.00 H new ATOM 0 HD22 ASN A 18 3.636 3.705 -5.016 1.00 0.00 H new ATOM 306 N ILE A 19 4.545 0.044 -2.560 1.00 0.00 N ATOM 307 CA ILE A 19 4.852 0.109 -1.111 1.00 0.00 C ATOM 308 C ILE A 19 5.679 -1.115 -0.716 1.00 0.00 C ATOM 309 O ILE A 19 6.495 -1.062 0.182 1.00 0.00 O ATOM 310 CB ILE A 19 3.490 0.097 -0.410 1.00 0.00 C ATOM 311 CG1 ILE A 19 2.957 1.529 -0.308 1.00 0.00 C ATOM 312 CG2 ILE A 19 3.639 -0.489 0.995 1.00 0.00 C ATOM 313 CD1 ILE A 19 1.556 1.510 0.305 1.00 0.00 C ATOM 0 H ILE A 19 3.556 -0.049 -2.793 1.00 0.00 H new ATOM 0 HA ILE A 19 5.428 0.993 -0.840 1.00 0.00 H new ATOM 0 HB ILE A 19 2.794 -0.513 -0.985 1.00 0.00 H new ATOM 0 HG12 ILE A 19 3.625 2.134 0.305 1.00 0.00 H new ATOM 0 HG13 ILE A 19 2.927 1.988 -1.296 1.00 0.00 H new ATOM 0 HG21 ILE A 19 2.668 -0.496 1.491 1.00 0.00 H new ATOM 0 HG22 ILE A 19 4.019 -1.508 0.926 1.00 0.00 H new ATOM 0 HG23 ILE A 19 4.336 0.119 1.571 1.00 0.00 H new ATOM 0 HD11 ILE A 19 1.177 2.529 0.378 1.00 0.00 H new ATOM 0 HD12 ILE A 19 0.891 0.919 -0.325 1.00 0.00 H new ATOM 0 HD13 ILE A 19 1.600 1.068 1.300 1.00 0.00 H new ATOM 325 N LEU A 20 5.488 -2.216 -1.398 1.00 0.00 N ATOM 326 CA LEU A 20 6.282 -3.434 -1.078 1.00 0.00 C ATOM 327 C LEU A 20 7.721 -3.246 -1.546 1.00 0.00 C ATOM 328 O LEU A 20 8.658 -3.503 -0.817 1.00 0.00 O ATOM 329 CB LEU A 20 5.608 -4.562 -1.854 1.00 0.00 C ATOM 330 CG LEU A 20 4.322 -4.973 -1.139 1.00 0.00 C ATOM 331 CD1 LEU A 20 3.460 -5.813 -2.081 1.00 0.00 C ATOM 332 CD2 LEU A 20 4.672 -5.796 0.102 1.00 0.00 C ATOM 0 H LEU A 20 4.818 -2.321 -2.160 1.00 0.00 H new ATOM 0 HA LEU A 20 6.314 -3.644 -0.009 1.00 0.00 H new ATOM 0 HB2 LEU A 20 5.384 -4.236 -2.870 1.00 0.00 H new ATOM 0 HB3 LEU A 20 6.281 -5.416 -1.934 1.00 0.00 H new ATOM 0 HG LEU A 20 3.770 -4.081 -0.842 1.00 0.00 H new ATOM 0 HD11 LEU A 20 2.543 -6.106 -1.571 1.00 0.00 H new ATOM 0 HD12 LEU A 20 3.212 -5.227 -2.966 1.00 0.00 H new ATOM 0 HD13 LEU A 20 4.010 -6.705 -2.379 1.00 0.00 H new ATOM 0 HD21 LEU A 20 3.756 -6.090 0.614 1.00 0.00 H new ATOM 0 HD22 LEU A 20 5.223 -6.688 -0.196 1.00 0.00 H new ATOM 0 HD23 LEU A 20 5.287 -5.197 0.774 1.00 0.00 H new ATOM 344 N ASN A 21 7.906 -2.776 -2.750 1.00 0.00 N ATOM 345 CA ASN A 21 9.289 -2.548 -3.250 1.00 0.00 C ATOM 346 C ASN A 21 9.984 -1.517 -2.365 1.00 0.00 C ATOM 347 O ASN A 21 11.187 -1.540 -2.193 1.00 0.00 O ATOM 348 CB ASN A 21 9.116 -2.010 -4.670 1.00 0.00 C ATOM 349 CG ASN A 21 10.442 -1.425 -5.158 1.00 0.00 C ATOM 350 OD1 ASN A 21 11.338 -2.152 -5.540 1.00 0.00 O ATOM 351 ND2 ASN A 21 10.608 -0.131 -5.162 1.00 0.00 N ATOM 0 H ASN A 21 7.161 -2.541 -3.406 1.00 0.00 H new ATOM 0 HA ASN A 21 9.897 -3.453 -3.236 1.00 0.00 H new ATOM 0 HB2 ASN A 21 8.792 -2.809 -5.336 1.00 0.00 H new ATOM 0 HB3 ASN A 21 8.340 -1.245 -4.689 1.00 0.00 H new ATOM 0 HD21 ASN A 21 11.489 0.269 -5.485 1.00 0.00 H new ATOM 0 HD22 ASN A 21 9.857 0.480 -4.842 1.00 0.00 H new ATOM 358 N GLU A 22 9.230 -0.622 -1.785 1.00 0.00 N ATOM 359 CA GLU A 22 9.840 0.398 -0.891 1.00 0.00 C ATOM 360 C GLU A 22 10.218 -0.245 0.441 1.00 0.00 C ATOM 361 O GLU A 22 11.235 0.068 1.028 1.00 0.00 O ATOM 362 CB GLU A 22 8.751 1.453 -0.690 1.00 0.00 C ATOM 363 CG GLU A 22 8.661 2.339 -1.935 1.00 0.00 C ATOM 364 CD GLU A 22 9.223 3.727 -1.617 1.00 0.00 C ATOM 365 OE1 GLU A 22 9.428 4.008 -0.448 1.00 0.00 O ATOM 366 OE2 GLU A 22 9.436 4.485 -2.548 1.00 0.00 O ATOM 0 H GLU A 22 8.218 -0.555 -1.893 1.00 0.00 H new ATOM 0 HA GLU A 22 10.748 0.831 -1.309 1.00 0.00 H new ATOM 0 HB2 GLU A 22 7.792 0.970 -0.505 1.00 0.00 H new ATOM 0 HB3 GLU A 22 8.976 2.061 0.186 1.00 0.00 H new ATOM 0 HG2 GLU A 22 9.219 1.889 -2.756 1.00 0.00 H new ATOM 0 HG3 GLU A 22 7.624 2.421 -2.262 1.00 0.00 H new ATOM 373 N LEU A 23 9.414 -1.158 0.915 1.00 0.00 N ATOM 374 CA LEU A 23 9.737 -1.840 2.197 1.00 0.00 C ATOM 375 C LEU A 23 10.997 -2.686 2.026 1.00 0.00 C ATOM 376 O LEU A 23 11.833 -2.762 2.906 1.00 0.00 O ATOM 377 CB LEU A 23 8.527 -2.729 2.486 1.00 0.00 C ATOM 378 CG LEU A 23 7.593 -2.022 3.472 1.00 0.00 C ATOM 379 CD1 LEU A 23 8.361 -1.689 4.753 1.00 0.00 C ATOM 380 CD2 LEU A 23 7.068 -0.729 2.842 1.00 0.00 C ATOM 0 H LEU A 23 8.548 -1.460 0.469 1.00 0.00 H new ATOM 0 HA LEU A 23 9.927 -1.139 3.010 1.00 0.00 H new ATOM 0 HB2 LEU A 23 7.995 -2.949 1.560 1.00 0.00 H new ATOM 0 HB3 LEU A 23 8.854 -3.683 2.900 1.00 0.00 H new ATOM 0 HG LEU A 23 6.755 -2.677 3.710 1.00 0.00 H new ATOM 0 HD11 LEU A 23 7.696 -1.186 5.455 1.00 0.00 H new ATOM 0 HD12 LEU A 23 8.735 -2.609 5.203 1.00 0.00 H new ATOM 0 HD13 LEU A 23 9.200 -1.035 4.515 1.00 0.00 H new ATOM 0 HD21 LEU A 23 6.403 -0.226 3.544 1.00 0.00 H new ATOM 0 HD22 LEU A 23 7.906 -0.074 2.603 1.00 0.00 H new ATOM 0 HD23 LEU A 23 6.521 -0.965 1.930 1.00 0.00 H new ATOM 392 N GLN A 24 11.152 -3.308 0.889 1.00 0.00 N ATOM 393 CA GLN A 24 12.369 -4.131 0.649 1.00 0.00 C ATOM 394 C GLN A 24 13.577 -3.219 0.439 1.00 0.00 C ATOM 395 O GLN A 24 14.676 -3.520 0.857 1.00 0.00 O ATOM 396 CB GLN A 24 12.070 -4.923 -0.624 1.00 0.00 C ATOM 397 CG GLN A 24 11.999 -6.414 -0.293 1.00 0.00 C ATOM 398 CD GLN A 24 13.340 -7.072 -0.618 1.00 0.00 C ATOM 399 OE1 GLN A 24 13.677 -7.254 -1.772 1.00 0.00 O ATOM 400 NE2 GLN A 24 14.127 -7.439 0.355 1.00 0.00 N ATOM 0 H GLN A 24 10.487 -3.281 0.116 1.00 0.00 H new ATOM 0 HA GLN A 24 12.600 -4.787 1.489 1.00 0.00 H new ATOM 0 HB2 GLN A 24 11.127 -4.591 -1.058 1.00 0.00 H new ATOM 0 HB3 GLN A 24 12.845 -4.742 -1.368 1.00 0.00 H new ATOM 0 HG2 GLN A 24 11.760 -6.552 0.761 1.00 0.00 H new ATOM 0 HG3 GLN A 24 11.201 -6.887 -0.866 1.00 0.00 H new ATOM 0 HE21 GLN A 24 13.846 -7.287 1.324 1.00 0.00 H new ATOM 0 HE22 GLN A 24 15.024 -7.878 0.147 1.00 0.00 H new ATOM 409 N LYS A 25 13.376 -2.097 -0.198 1.00 0.00 N ATOM 410 CA LYS A 25 14.509 -1.158 -0.426 1.00 0.00 C ATOM 411 C LYS A 25 14.747 -0.318 0.826 1.00 0.00 C ATOM 412 O LYS A 25 15.835 0.169 1.060 1.00 0.00 O ATOM 413 CB LYS A 25 14.062 -0.284 -1.610 1.00 0.00 C ATOM 414 CG LYS A 25 14.065 1.195 -1.210 1.00 0.00 C ATOM 415 CD LYS A 25 13.706 2.052 -2.425 1.00 0.00 C ATOM 416 CE LYS A 25 13.325 3.461 -1.965 1.00 0.00 C ATOM 417 NZ LYS A 25 14.346 4.354 -2.581 1.00 0.00 N ATOM 0 H LYS A 25 12.477 -1.791 -0.570 1.00 0.00 H new ATOM 0 HA LYS A 25 15.448 -1.669 -0.639 1.00 0.00 H new ATOM 0 HB2 LYS A 25 14.729 -0.440 -2.458 1.00 0.00 H new ATOM 0 HB3 LYS A 25 13.063 -0.579 -1.932 1.00 0.00 H new ATOM 0 HG2 LYS A 25 13.349 1.367 -0.406 1.00 0.00 H new ATOM 0 HG3 LYS A 25 15.046 1.478 -0.829 1.00 0.00 H new ATOM 0 HD2 LYS A 25 14.551 2.099 -3.112 1.00 0.00 H new ATOM 0 HD3 LYS A 25 12.877 1.600 -2.970 1.00 0.00 H new ATOM 0 HE2 LYS A 25 12.320 3.725 -2.293 1.00 0.00 H new ATOM 0 HE3 LYS A 25 13.337 3.538 -0.878 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 14.153 5.340 -2.312 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 15.292 4.083 -2.246 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 14.307 4.264 -3.616 1.00 0.00 H new ATOM 431 N ASP A 26 13.745 -0.153 1.638 1.00 0.00 N ATOM 432 CA ASP A 26 13.927 0.645 2.875 1.00 0.00 C ATOM 433 C ASP A 26 13.514 -0.175 4.102 1.00 0.00 C ATOM 434 O ASP A 26 12.516 0.102 4.737 1.00 0.00 O ATOM 435 CB ASP A 26 13.011 1.857 2.704 1.00 0.00 C ATOM 436 CG ASP A 26 13.857 3.105 2.444 1.00 0.00 C ATOM 437 OD1 ASP A 26 15.069 3.010 2.560 1.00 0.00 O ATOM 438 OD2 ASP A 26 13.281 4.134 2.135 1.00 0.00 O ATOM 0 H ASP A 26 12.810 -0.536 1.498 1.00 0.00 H new ATOM 0 HA ASP A 26 14.966 0.939 3.027 1.00 0.00 H new ATOM 0 HB2 ASP A 26 12.323 1.692 1.875 1.00 0.00 H new ATOM 0 HB3 ASP A 26 12.404 1.996 3.599 1.00 0.00 H new ATOM 443 N GLY A 27 14.277 -1.183 4.438 1.00 0.00 N ATOM 444 CA GLY A 27 13.931 -2.021 5.626 1.00 0.00 C ATOM 445 C GLY A 27 14.042 -1.176 6.897 1.00 0.00 C ATOM 446 O GLY A 27 14.836 -1.455 7.774 1.00 0.00 O ATOM 0 H GLY A 27 15.124 -1.462 3.942 1.00 0.00 H new ATOM 0 HA2 GLY A 27 12.919 -2.414 5.525 1.00 0.00 H new ATOM 0 HA3 GLY A 27 14.601 -2.878 5.687 1.00 0.00 H new ATOM 450 N ARG A 28 13.256 -0.143 6.998 1.00 0.00 N ATOM 451 CA ARG A 28 13.313 0.729 8.201 1.00 0.00 C ATOM 452 C ARG A 28 12.272 1.843 8.084 1.00 0.00 C ATOM 453 O ARG A 28 12.470 2.947 8.553 1.00 0.00 O ATOM 454 CB ARG A 28 14.725 1.312 8.199 1.00 0.00 C ATOM 455 CG ARG A 28 15.082 1.804 6.791 1.00 0.00 C ATOM 456 CD ARG A 28 14.511 3.207 6.574 1.00 0.00 C ATOM 457 NE ARG A 28 15.016 4.009 7.723 1.00 0.00 N ATOM 458 CZ ARG A 28 14.548 5.208 7.937 1.00 0.00 C ATOM 459 NH1 ARG A 28 13.263 5.425 7.888 1.00 0.00 N ATOM 460 NH2 ARG A 28 15.365 6.190 8.196 1.00 0.00 N ATOM 0 H ARG A 28 12.572 0.136 6.294 1.00 0.00 H new ATOM 0 HA ARG A 28 13.100 0.185 9.121 1.00 0.00 H new ATOM 0 HB2 ARG A 28 14.789 2.136 8.909 1.00 0.00 H new ATOM 0 HB3 ARG A 28 15.441 0.556 8.522 1.00 0.00 H new ATOM 0 HG2 ARG A 28 16.164 1.818 6.664 1.00 0.00 H new ATOM 0 HG3 ARG A 28 14.682 1.119 6.044 1.00 0.00 H new ATOM 0 HD2 ARG A 28 14.843 3.626 5.624 1.00 0.00 H new ATOM 0 HD3 ARG A 28 13.421 3.191 6.552 1.00 0.00 H new ATOM 0 HE ARG A 28 15.727 3.621 8.342 1.00 0.00 H new ATOM 0 HH11 ARG A 28 12.624 4.657 7.682 1.00 0.00 H new ATOM 0 HH12 ARG A 28 12.897 6.362 8.055 1.00 0.00 H new ATOM 0 HH21 ARG A 28 16.370 6.021 8.231 1.00 0.00 H new ATOM 0 HH22 ARG A 28 14.999 7.127 8.363 1.00 0.00 H new ATOM 474 N ILE A 29 11.170 1.565 7.445 1.00 0.00 N ATOM 475 CA ILE A 29 10.119 2.605 7.277 1.00 0.00 C ATOM 476 C ILE A 29 8.785 2.100 7.818 1.00 0.00 C ATOM 477 O ILE A 29 8.517 0.915 7.832 1.00 0.00 O ATOM 478 CB ILE A 29 10.038 2.828 5.768 1.00 0.00 C ATOM 479 CG1 ILE A 29 9.110 4.006 5.471 1.00 0.00 C ATOM 480 CG2 ILE A 29 9.491 1.568 5.095 1.00 0.00 C ATOM 481 CD1 ILE A 29 9.118 4.292 3.968 1.00 0.00 C ATOM 0 H ILE A 29 10.952 0.659 7.031 1.00 0.00 H new ATOM 0 HA ILE A 29 10.349 3.523 7.818 1.00 0.00 H new ATOM 0 HB ILE A 29 11.034 3.046 5.382 1.00 0.00 H new ATOM 0 HG12 ILE A 29 8.097 3.778 5.804 1.00 0.00 H new ATOM 0 HG13 ILE A 29 9.436 4.888 6.022 1.00 0.00 H new ATOM 0 HG21 ILE A 29 9.433 1.727 4.018 1.00 0.00 H new ATOM 0 HG22 ILE A 29 10.153 0.728 5.303 1.00 0.00 H new ATOM 0 HG23 ILE A 29 8.496 1.351 5.484 1.00 0.00 H new ATOM 0 HD11 ILE A 29 8.457 5.132 3.754 1.00 0.00 H new ATOM 0 HD12 ILE A 29 10.131 4.538 3.650 1.00 0.00 H new ATOM 0 HD13 ILE A 29 8.772 3.411 3.428 1.00 0.00 H new ATOM 493 N SER A 30 7.945 2.988 8.271 1.00 0.00 N ATOM 494 CA SER A 30 6.632 2.553 8.817 1.00 0.00 C ATOM 495 C SER A 30 5.519 2.816 7.799 1.00 0.00 C ATOM 496 O SER A 30 5.242 2.000 6.943 1.00 0.00 O ATOM 497 CB SER A 30 6.425 3.400 10.071 1.00 0.00 C ATOM 498 OG SER A 30 7.300 2.949 11.096 1.00 0.00 O ATOM 0 H SER A 30 8.111 3.994 8.286 1.00 0.00 H new ATOM 0 HA SER A 30 6.611 1.486 9.038 1.00 0.00 H new ATOM 0 HB2 SER A 30 6.617 4.450 9.850 1.00 0.00 H new ATOM 0 HB3 SER A 30 5.390 3.329 10.404 1.00 0.00 H new ATOM 0 HG SER A 30 7.169 3.493 11.901 1.00 0.00 H new ATOM 504 N ASN A 31 4.878 3.950 7.885 1.00 0.00 N ATOM 505 CA ASN A 31 3.783 4.264 6.924 1.00 0.00 C ATOM 506 C ASN A 31 3.859 5.726 6.496 1.00 0.00 C ATOM 507 O ASN A 31 3.795 6.039 5.329 1.00 0.00 O ATOM 508 CB ASN A 31 2.490 3.993 7.693 1.00 0.00 C ATOM 509 CG ASN A 31 2.490 4.802 8.992 1.00 0.00 C ATOM 510 OD1 ASN A 31 3.480 4.847 9.693 1.00 0.00 O ATOM 511 ND2 ASN A 31 1.412 5.449 9.343 1.00 0.00 N ATOM 0 H ASN A 31 5.066 4.673 8.580 1.00 0.00 H new ATOM 0 HA ASN A 31 3.847 3.666 6.015 1.00 0.00 H new ATOM 0 HB2 ASN A 31 1.628 4.264 7.083 1.00 0.00 H new ATOM 0 HB3 ASN A 31 2.402 2.929 7.914 1.00 0.00 H new ATOM 0 HD21 ASN A 31 1.402 5.992 10.206 1.00 0.00 H new ATOM 0 HD22 ASN A 31 0.580 5.411 8.754 1.00 0.00 H new ATOM 518 N VAL A 32 4.013 6.628 7.425 1.00 0.00 N ATOM 519 CA VAL A 32 4.112 8.063 7.044 1.00 0.00 C ATOM 520 C VAL A 32 5.075 8.203 5.869 1.00 0.00 C ATOM 521 O VAL A 32 4.679 8.530 4.768 1.00 0.00 O ATOM 522 CB VAL A 32 4.660 8.769 8.282 1.00 0.00 C ATOM 523 CG1 VAL A 32 4.976 10.226 7.942 1.00 0.00 C ATOM 524 CG2 VAL A 32 3.615 8.722 9.400 1.00 0.00 C ATOM 0 H VAL A 32 4.074 6.435 8.425 1.00 0.00 H new ATOM 0 HA VAL A 32 3.156 8.488 6.737 1.00 0.00 H new ATOM 0 HB VAL A 32 5.570 8.268 8.612 1.00 0.00 H new ATOM 0 HG11 VAL A 32 5.367 10.729 8.826 1.00 0.00 H new ATOM 0 HG12 VAL A 32 5.720 10.261 7.146 1.00 0.00 H new ATOM 0 HG13 VAL A 32 4.067 10.728 7.611 1.00 0.00 H new ATOM 0 HG21 VAL A 32 4.005 9.226 10.284 1.00 0.00 H new ATOM 0 HG22 VAL A 32 2.705 9.223 9.069 1.00 0.00 H new ATOM 0 HG23 VAL A 32 3.389 7.684 9.644 1.00 0.00 H new ATOM 534 N GLU A 33 6.329 7.913 6.077 1.00 0.00 N ATOM 535 CA GLU A 33 7.295 7.982 4.952 1.00 0.00 C ATOM 536 C GLU A 33 6.868 6.987 3.877 1.00 0.00 C ATOM 537 O GLU A 33 7.112 7.175 2.703 1.00 0.00 O ATOM 538 CB GLU A 33 8.642 7.585 5.555 1.00 0.00 C ATOM 539 CG GLU A 33 9.772 8.122 4.677 1.00 0.00 C ATOM 540 CD GLU A 33 10.093 9.562 5.083 1.00 0.00 C ATOM 541 OE1 GLU A 33 9.612 9.986 6.121 1.00 0.00 O ATOM 542 OE2 GLU A 33 10.813 10.218 4.347 1.00 0.00 O ATOM 0 H GLU A 33 6.723 7.632 6.975 1.00 0.00 H new ATOM 0 HA GLU A 33 7.346 8.968 4.491 1.00 0.00 H new ATOM 0 HB2 GLU A 33 8.732 7.984 6.566 1.00 0.00 H new ATOM 0 HB3 GLU A 33 8.712 6.500 5.633 1.00 0.00 H new ATOM 0 HG2 GLU A 33 10.658 7.497 4.784 1.00 0.00 H new ATOM 0 HG3 GLU A 33 9.480 8.085 3.627 1.00 0.00 H new ATOM 549 N LEU A 34 6.197 5.939 4.276 1.00 0.00 N ATOM 550 CA LEU A 34 5.712 4.940 3.289 1.00 0.00 C ATOM 551 C LEU A 34 4.541 5.526 2.502 1.00 0.00 C ATOM 552 O LEU A 34 4.155 5.019 1.469 1.00 0.00 O ATOM 553 CB LEU A 34 5.252 3.748 4.126 1.00 0.00 C ATOM 554 CG LEU A 34 5.810 2.455 3.528 1.00 0.00 C ATOM 555 CD1 LEU A 34 5.418 1.273 4.417 1.00 0.00 C ATOM 556 CD2 LEU A 34 5.234 2.252 2.125 1.00 0.00 C ATOM 0 H LEU A 34 5.965 5.734 5.248 1.00 0.00 H new ATOM 0 HA LEU A 34 6.478 4.655 2.568 1.00 0.00 H new ATOM 0 HB2 LEU A 34 5.592 3.861 5.155 1.00 0.00 H new ATOM 0 HB3 LEU A 34 4.163 3.708 4.153 1.00 0.00 H new ATOM 0 HG LEU A 34 6.896 2.520 3.468 1.00 0.00 H new ATOM 0 HD11 LEU A 34 5.815 0.351 3.992 1.00 0.00 H new ATOM 0 HD12 LEU A 34 5.828 1.418 5.417 1.00 0.00 H new ATOM 0 HD13 LEU A 34 4.332 1.207 4.476 1.00 0.00 H new ATOM 0 HD21 LEU A 34 5.631 1.331 1.698 1.00 0.00 H new ATOM 0 HD22 LEU A 34 4.148 2.186 2.184 1.00 0.00 H new ATOM 0 HD23 LEU A 34 5.512 3.095 1.492 1.00 0.00 H new ATOM 568 N SER A 35 3.962 6.584 3.001 1.00 0.00 N ATOM 569 CA SER A 35 2.805 7.211 2.307 1.00 0.00 C ATOM 570 C SER A 35 3.284 8.250 1.283 1.00 0.00 C ATOM 571 O SER A 35 2.736 8.374 0.207 1.00 0.00 O ATOM 572 CB SER A 35 2.014 7.890 3.415 1.00 0.00 C ATOM 573 OG SER A 35 2.641 9.119 3.757 1.00 0.00 O ATOM 0 H SER A 35 4.245 7.043 3.867 1.00 0.00 H new ATOM 0 HA SER A 35 2.212 6.480 1.757 1.00 0.00 H new ATOM 0 HB2 SER A 35 0.990 8.070 3.088 1.00 0.00 H new ATOM 0 HB3 SER A 35 1.960 7.241 4.289 1.00 0.00 H new ATOM 0 HG SER A 35 3.199 8.991 4.552 1.00 0.00 H new ATOM 579 N LYS A 36 4.290 9.013 1.623 1.00 0.00 N ATOM 580 CA LYS A 36 4.786 10.063 0.680 1.00 0.00 C ATOM 581 C LYS A 36 5.741 9.461 -0.356 1.00 0.00 C ATOM 582 O LYS A 36 5.881 9.969 -1.451 1.00 0.00 O ATOM 583 CB LYS A 36 5.527 11.066 1.566 1.00 0.00 C ATOM 584 CG LYS A 36 4.515 11.868 2.387 1.00 0.00 C ATOM 585 CD LYS A 36 5.258 12.773 3.372 1.00 0.00 C ATOM 586 CE LYS A 36 4.946 12.334 4.804 1.00 0.00 C ATOM 587 NZ LYS A 36 4.186 13.470 5.394 1.00 0.00 N ATOM 0 H LYS A 36 4.790 8.956 2.510 1.00 0.00 H new ATOM 0 HA LYS A 36 3.972 10.524 0.120 1.00 0.00 H new ATOM 0 HB2 LYS A 36 6.215 10.542 2.229 1.00 0.00 H new ATOM 0 HB3 LYS A 36 6.126 11.738 0.951 1.00 0.00 H new ATOM 0 HG2 LYS A 36 3.889 12.468 1.726 1.00 0.00 H new ATOM 0 HG3 LYS A 36 3.852 11.192 2.927 1.00 0.00 H new ATOM 0 HD2 LYS A 36 6.332 12.722 3.190 1.00 0.00 H new ATOM 0 HD3 LYS A 36 4.959 13.811 3.225 1.00 0.00 H new ATOM 0 HE2 LYS A 36 4.358 11.416 4.817 1.00 0.00 H new ATOM 0 HE3 LYS A 36 5.859 12.136 5.365 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 3.935 13.246 6.378 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 4.773 14.328 5.374 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 3.319 13.631 4.843 1.00 0.00 H new ATOM 601 N ARG A 37 6.409 8.393 -0.018 1.00 0.00 N ATOM 602 CA ARG A 37 7.363 7.779 -0.988 1.00 0.00 C ATOM 603 C ARG A 37 6.607 7.155 -2.152 1.00 0.00 C ATOM 604 O ARG A 37 7.162 6.896 -3.202 1.00 0.00 O ATOM 605 CB ARG A 37 8.099 6.708 -0.189 1.00 0.00 C ATOM 606 CG ARG A 37 9.207 7.362 0.631 1.00 0.00 C ATOM 607 CD ARG A 37 10.437 6.455 0.636 1.00 0.00 C ATOM 608 NE ARG A 37 11.589 7.370 0.869 1.00 0.00 N ATOM 609 CZ ARG A 37 12.805 6.964 0.626 1.00 0.00 C ATOM 610 NH1 ARG A 37 13.014 5.755 0.175 1.00 0.00 N ATOM 611 NH2 ARG A 37 13.814 7.765 0.832 1.00 0.00 N ATOM 0 H ARG A 37 6.337 7.920 0.883 1.00 0.00 H new ATOM 0 HA ARG A 37 8.047 8.512 -1.416 1.00 0.00 H new ATOM 0 HB2 ARG A 37 7.404 6.187 0.469 1.00 0.00 H new ATOM 0 HB3 ARG A 37 8.521 5.962 -0.862 1.00 0.00 H new ATOM 0 HG2 ARG A 37 9.461 8.335 0.210 1.00 0.00 H new ATOM 0 HG3 ARG A 37 8.865 7.536 1.651 1.00 0.00 H new ATOM 0 HD2 ARG A 37 10.368 5.700 1.419 1.00 0.00 H new ATOM 0 HD3 ARG A 37 10.540 5.924 -0.310 1.00 0.00 H new ATOM 0 HE ARG A 37 11.427 8.314 1.219 1.00 0.00 H new ATOM 0 HH11 ARG A 37 12.226 5.128 0.013 1.00 0.00 H new ATOM 0 HH12 ARG A 37 13.965 5.439 -0.015 1.00 0.00 H new ATOM 0 HH21 ARG A 37 13.652 8.709 1.183 1.00 0.00 H new ATOM 0 HH22 ARG A 37 14.764 7.447 0.642 1.00 0.00 H new ATOM 625 N VAL A 38 5.346 6.931 -1.982 1.00 0.00 N ATOM 626 CA VAL A 38 4.541 6.342 -3.090 1.00 0.00 C ATOM 627 C VAL A 38 3.576 7.390 -3.647 1.00 0.00 C ATOM 628 O VAL A 38 2.923 7.181 -4.650 1.00 0.00 O ATOM 629 CB VAL A 38 3.779 5.165 -2.469 1.00 0.00 C ATOM 630 CG1 VAL A 38 4.674 3.925 -2.473 1.00 0.00 C ATOM 631 CG2 VAL A 38 3.387 5.500 -1.029 1.00 0.00 C ATOM 0 H VAL A 38 4.829 7.128 -1.125 1.00 0.00 H new ATOM 0 HA VAL A 38 5.164 6.011 -3.921 1.00 0.00 H new ATOM 0 HB VAL A 38 2.878 4.973 -3.052 1.00 0.00 H new ATOM 0 HG11 VAL A 38 4.135 3.086 -2.032 1.00 0.00 H new ATOM 0 HG12 VAL A 38 4.951 3.680 -3.498 1.00 0.00 H new ATOM 0 HG13 VAL A 38 5.574 4.124 -1.891 1.00 0.00 H new ATOM 0 HG21 VAL A 38 2.846 4.659 -0.594 1.00 0.00 H new ATOM 0 HG22 VAL A 38 4.285 5.695 -0.443 1.00 0.00 H new ATOM 0 HG23 VAL A 38 2.750 6.384 -1.022 1.00 0.00 H new ATOM 641 N GLY A 39 3.516 8.533 -3.023 1.00 0.00 N ATOM 642 CA GLY A 39 2.633 9.620 -3.532 1.00 0.00 C ATOM 643 C GLY A 39 1.207 9.453 -2.993 1.00 0.00 C ATOM 644 O GLY A 39 0.243 9.598 -3.719 1.00 0.00 O ATOM 0 H GLY A 39 4.042 8.762 -2.180 1.00 0.00 H new ATOM 0 HA2 GLY A 39 3.030 10.589 -3.231 1.00 0.00 H new ATOM 0 HA3 GLY A 39 2.620 9.605 -4.622 1.00 0.00 H new ATOM 648 N LEU A 40 1.059 9.175 -1.727 1.00 0.00 N ATOM 649 CA LEU A 40 -0.318 9.033 -1.155 1.00 0.00 C ATOM 650 C LEU A 40 -0.311 9.294 0.345 1.00 0.00 C ATOM 651 O LEU A 40 0.725 9.318 0.979 1.00 0.00 O ATOM 652 CB LEU A 40 -0.724 7.585 -1.415 1.00 0.00 C ATOM 653 CG LEU A 40 0.436 6.660 -1.080 1.00 0.00 C ATOM 654 CD1 LEU A 40 -0.011 5.658 -0.015 1.00 0.00 C ATOM 655 CD2 LEU A 40 0.866 5.908 -2.341 1.00 0.00 C ATOM 0 H LEU A 40 1.823 9.040 -1.065 1.00 0.00 H new ATOM 0 HA LEU A 40 -1.006 9.747 -1.608 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -1.594 7.327 -0.811 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -1.012 7.460 -2.459 1.00 0.00 H new ATOM 0 HG LEU A 40 1.275 7.244 -0.703 1.00 0.00 H new ATOM 0 HD11 LEU A 40 0.817 4.992 0.229 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -0.321 6.194 0.882 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -0.848 5.072 -0.395 1.00 0.00 H new ATOM 0 HD21 LEU A 40 1.697 5.244 -2.103 1.00 0.00 H new ATOM 0 HD22 LEU A 40 0.029 5.320 -2.717 1.00 0.00 H new ATOM 0 HD23 LEU A 40 1.179 6.623 -3.102 1.00 0.00 H new ATOM 667 N SER A 41 -1.467 9.445 0.924 1.00 0.00 N ATOM 668 CA SER A 41 -1.537 9.651 2.391 1.00 0.00 C ATOM 669 C SER A 41 -1.225 8.348 3.090 1.00 0.00 C ATOM 670 O SER A 41 -1.391 7.285 2.526 1.00 0.00 O ATOM 671 CB SER A 41 -2.973 10.073 2.673 1.00 0.00 C ATOM 672 OG SER A 41 -3.121 11.460 2.399 1.00 0.00 O ATOM 0 H SER A 41 -2.366 9.434 0.443 1.00 0.00 H new ATOM 0 HA SER A 41 -0.826 10.398 2.743 1.00 0.00 H new ATOM 0 HB2 SER A 41 -3.661 9.494 2.057 1.00 0.00 H new ATOM 0 HB3 SER A 41 -3.226 9.868 3.713 1.00 0.00 H new ATOM 0 HG SER A 41 -4.045 11.732 2.579 1.00 0.00 H new ATOM 678 N PRO A 42 -0.751 8.466 4.282 1.00 0.00 N ATOM 679 CA PRO A 42 -0.376 7.277 5.046 1.00 0.00 C ATOM 680 C PRO A 42 -1.617 6.536 5.536 1.00 0.00 C ATOM 681 O PRO A 42 -1.740 5.341 5.360 1.00 0.00 O ATOM 682 CB PRO A 42 0.429 7.835 6.210 1.00 0.00 C ATOM 683 CG PRO A 42 -0.056 9.244 6.377 1.00 0.00 C ATOM 684 CD PRO A 42 -0.528 9.709 5.021 1.00 0.00 C ATOM 0 HA PRO A 42 0.188 6.553 4.458 1.00 0.00 H new ATOM 0 HB2 PRO A 42 0.268 7.252 7.117 1.00 0.00 H new ATOM 0 HB3 PRO A 42 1.498 7.808 5.999 1.00 0.00 H new ATOM 0 HG2 PRO A 42 -0.866 9.290 7.104 1.00 0.00 H new ATOM 0 HG3 PRO A 42 0.743 9.886 6.749 1.00 0.00 H new ATOM 0 HD2 PRO A 42 -1.442 10.299 5.096 1.00 0.00 H new ATOM 0 HD3 PRO A 42 0.217 10.337 4.532 1.00 0.00 H new ATOM 692 N THR A 43 -2.548 7.232 6.138 1.00 0.00 N ATOM 693 CA THR A 43 -3.785 6.551 6.619 1.00 0.00 C ATOM 694 C THR A 43 -4.186 5.455 5.626 1.00 0.00 C ATOM 695 O THR A 43 -4.335 4.307 5.995 1.00 0.00 O ATOM 696 CB THR A 43 -4.848 7.657 6.686 1.00 0.00 C ATOM 697 OG1 THR A 43 -4.854 8.223 7.989 1.00 0.00 O ATOM 698 CG2 THR A 43 -6.230 7.072 6.380 1.00 0.00 C ATOM 0 H THR A 43 -2.505 8.235 6.316 1.00 0.00 H new ATOM 0 HA THR A 43 -3.655 6.069 7.588 1.00 0.00 H new ATOM 0 HB THR A 43 -4.614 8.426 5.950 1.00 0.00 H new ATOM 0 HG1 THR A 43 -5.530 8.931 8.035 1.00 0.00 H new ATOM 0 HG21 THR A 43 -6.979 7.863 6.429 1.00 0.00 H new ATOM 0 HG22 THR A 43 -6.228 6.636 5.381 1.00 0.00 H new ATOM 0 HG23 THR A 43 -6.468 6.300 7.112 1.00 0.00 H new ATOM 706 N PRO A 44 -4.309 5.844 4.383 1.00 0.00 N ATOM 707 CA PRO A 44 -4.648 4.878 3.322 1.00 0.00 C ATOM 708 C PRO A 44 -3.423 4.034 2.974 1.00 0.00 C ATOM 709 O PRO A 44 -3.508 2.828 2.861 1.00 0.00 O ATOM 710 CB PRO A 44 -5.053 5.755 2.145 1.00 0.00 C ATOM 711 CG PRO A 44 -4.353 7.062 2.374 1.00 0.00 C ATOM 712 CD PRO A 44 -4.158 7.208 3.868 1.00 0.00 C ATOM 0 HA PRO A 44 -5.435 4.181 3.611 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -4.752 5.307 1.198 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -6.134 5.888 2.106 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -3.394 7.081 1.857 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -4.944 7.889 1.980 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -3.175 7.617 4.104 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -4.896 7.882 4.302 1.00 0.00 H new ATOM 720 N CYS A 45 -2.273 4.653 2.819 1.00 0.00 N ATOM 721 CA CYS A 45 -1.048 3.861 2.506 1.00 0.00 C ATOM 722 C CYS A 45 -1.083 2.572 3.296 1.00 0.00 C ATOM 723 O CYS A 45 -0.988 1.489 2.753 1.00 0.00 O ATOM 724 CB CYS A 45 0.125 4.730 2.961 1.00 0.00 C ATOM 725 SG CYS A 45 1.670 4.044 2.316 1.00 0.00 S ATOM 0 H CYS A 45 -2.135 5.661 2.896 1.00 0.00 H new ATOM 0 HA CYS A 45 -0.969 3.608 1.449 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -0.007 5.752 2.607 1.00 0.00 H new ATOM 0 HB3 CYS A 45 0.160 4.772 4.050 1.00 0.00 H new ATOM 0 HG CYS A 45 2.158 3.195 3.171 1.00 0.00 H new ATOM 731 N LEU A 46 -1.281 2.678 4.574 1.00 0.00 N ATOM 732 CA LEU A 46 -1.394 1.465 5.398 1.00 0.00 C ATOM 733 C LEU A 46 -2.531 0.619 4.858 1.00 0.00 C ATOM 734 O LEU A 46 -2.371 -0.544 4.582 1.00 0.00 O ATOM 735 CB LEU A 46 -1.717 1.976 6.793 1.00 0.00 C ATOM 736 CG LEU A 46 -0.574 2.870 7.269 1.00 0.00 C ATOM 737 CD1 LEU A 46 -1.106 4.271 7.578 1.00 0.00 C ATOM 738 CD2 LEU A 46 0.051 2.271 8.529 1.00 0.00 C ATOM 0 H LEU A 46 -1.369 3.559 5.080 1.00 0.00 H new ATOM 0 HA LEU A 46 -0.493 0.851 5.397 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -2.653 2.534 6.783 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -1.852 1.140 7.479 1.00 0.00 H new ATOM 0 HG LEU A 46 0.180 2.938 6.485 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -0.287 4.905 7.917 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -1.547 4.699 6.678 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -1.864 4.208 8.359 1.00 0.00 H new ATOM 0 HD21 LEU A 46 0.867 2.909 8.869 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -0.704 2.200 9.312 1.00 0.00 H new ATOM 0 HD23 LEU A 46 0.437 1.276 8.306 1.00 0.00 H new ATOM 750 N GLU A 47 -3.672 1.214 4.653 1.00 0.00 N ATOM 751 CA GLU A 47 -4.805 0.450 4.076 1.00 0.00 C ATOM 752 C GLU A 47 -4.287 -0.421 2.933 1.00 0.00 C ATOM 753 O GLU A 47 -4.612 -1.589 2.823 1.00 0.00 O ATOM 754 CB GLU A 47 -5.773 1.508 3.552 1.00 0.00 C ATOM 755 CG GLU A 47 -7.122 1.364 4.259 1.00 0.00 C ATOM 756 CD GLU A 47 -7.798 0.068 3.808 1.00 0.00 C ATOM 757 OE1 GLU A 47 -7.223 -0.985 4.029 1.00 0.00 O ATOM 758 OE2 GLU A 47 -8.879 0.152 3.249 1.00 0.00 O ATOM 0 H GLU A 47 -3.866 2.194 4.860 1.00 0.00 H new ATOM 0 HA GLU A 47 -5.288 -0.207 4.799 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -5.366 2.505 3.723 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -5.901 1.397 2.475 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -6.979 1.355 5.340 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -7.759 2.218 4.028 1.00 0.00 H new ATOM 765 N ARG A 48 -3.448 0.138 2.098 1.00 0.00 N ATOM 766 CA ARG A 48 -2.869 -0.650 0.978 1.00 0.00 C ATOM 767 C ARG A 48 -1.832 -1.634 1.524 1.00 0.00 C ATOM 768 O ARG A 48 -1.783 -2.788 1.134 1.00 0.00 O ATOM 769 CB ARG A 48 -2.212 0.386 0.065 1.00 0.00 C ATOM 770 CG ARG A 48 -3.302 1.244 -0.581 1.00 0.00 C ATOM 771 CD ARG A 48 -3.106 2.705 -0.179 1.00 0.00 C ATOM 772 NE ARG A 48 -4.481 3.215 0.079 1.00 0.00 N ATOM 773 CZ ARG A 48 -5.330 3.321 -0.906 1.00 0.00 C ATOM 774 NH1 ARG A 48 -4.953 3.844 -2.039 1.00 0.00 N ATOM 775 NH2 ARG A 48 -6.557 2.900 -0.756 1.00 0.00 N ATOM 0 H ARG A 48 -3.141 1.109 2.147 1.00 0.00 H new ATOM 0 HA ARG A 48 -3.616 -1.237 0.444 1.00 0.00 H new ATOM 0 HB2 ARG A 48 -1.529 1.013 0.638 1.00 0.00 H new ATOM 0 HB3 ARG A 48 -1.620 -0.111 -0.703 1.00 0.00 H new ATOM 0 HG2 ARG A 48 -3.262 1.146 -1.666 1.00 0.00 H new ATOM 0 HG3 ARG A 48 -4.286 0.898 -0.266 1.00 0.00 H new ATOM 0 HD2 ARG A 48 -2.479 2.791 0.709 1.00 0.00 H new ATOM 0 HD3 ARG A 48 -2.616 3.271 -0.971 1.00 0.00 H new ATOM 0 HE ARG A 48 -4.759 3.481 1.024 1.00 0.00 H new ATOM 0 HH11 ARG A 48 -3.994 4.171 -2.156 1.00 0.00 H new ATOM 0 HH12 ARG A 48 -5.617 3.927 -2.809 1.00 0.00 H new ATOM 0 HH21 ARG A 48 -6.850 2.489 0.130 1.00 0.00 H new ATOM 0 HH22 ARG A 48 -7.222 2.982 -1.525 1.00 0.00 H new ATOM 789 N VAL A 49 -1.020 -1.195 2.446 1.00 0.00 N ATOM 790 CA VAL A 49 -0.006 -2.107 3.039 1.00 0.00 C ATOM 791 C VAL A 49 -0.705 -3.195 3.859 1.00 0.00 C ATOM 792 O VAL A 49 -0.412 -4.367 3.733 1.00 0.00 O ATOM 793 CB VAL A 49 0.862 -1.207 3.932 1.00 0.00 C ATOM 794 CG1 VAL A 49 0.598 -1.516 5.409 1.00 0.00 C ATOM 795 CG2 VAL A 49 2.335 -1.463 3.617 1.00 0.00 C ATOM 0 H VAL A 49 -1.016 -0.243 2.813 1.00 0.00 H new ATOM 0 HA VAL A 49 0.595 -2.619 2.287 1.00 0.00 H new ATOM 0 HB VAL A 49 0.614 -0.163 3.739 1.00 0.00 H new ATOM 0 HG11 VAL A 49 1.219 -0.872 6.032 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -0.453 -1.337 5.636 1.00 0.00 H new ATOM 0 HG13 VAL A 49 0.840 -2.559 5.611 1.00 0.00 H new ATOM 0 HG21 VAL A 49 2.958 -0.828 4.247 1.00 0.00 H new ATOM 0 HG22 VAL A 49 2.572 -2.509 3.810 1.00 0.00 H new ATOM 0 HG23 VAL A 49 2.528 -1.235 2.569 1.00 0.00 H new ATOM 805 N ARG A 50 -1.641 -2.818 4.686 1.00 0.00 N ATOM 806 CA ARG A 50 -2.368 -3.831 5.491 1.00 0.00 C ATOM 807 C ARG A 50 -2.809 -4.966 4.582 1.00 0.00 C ATOM 808 O ARG A 50 -2.535 -6.122 4.833 1.00 0.00 O ATOM 809 CB ARG A 50 -3.582 -3.098 6.066 1.00 0.00 C ATOM 810 CG ARG A 50 -3.136 -1.774 6.691 1.00 0.00 C ATOM 811 CD ARG A 50 -3.509 -1.754 8.173 1.00 0.00 C ATOM 812 NE ARG A 50 -4.727 -0.901 8.249 1.00 0.00 N ATOM 813 CZ ARG A 50 -5.640 -1.144 9.151 1.00 0.00 C ATOM 814 NH1 ARG A 50 -6.423 -2.179 9.025 1.00 0.00 N ATOM 815 NH2 ARG A 50 -5.770 -0.350 10.180 1.00 0.00 N ATOM 0 H ARG A 50 -1.931 -1.852 4.837 1.00 0.00 H new ATOM 0 HA ARG A 50 -1.754 -4.260 6.283 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -4.313 -2.912 5.279 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -4.072 -3.719 6.816 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -2.059 -1.650 6.575 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -3.610 -0.939 6.175 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -3.707 -2.760 8.544 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -2.701 -1.344 8.779 1.00 0.00 H new ATOM 0 HE ARG A 50 -4.849 -0.127 7.596 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -6.323 -2.800 8.222 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -7.136 -2.368 9.730 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -5.158 0.460 10.279 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -6.483 -0.540 10.884 1.00 0.00 H new ATOM 829 N ARG A 51 -3.456 -4.642 3.502 1.00 0.00 N ATOM 830 CA ARG A 51 -3.873 -5.701 2.546 1.00 0.00 C ATOM 831 C ARG A 51 -2.677 -6.603 2.257 1.00 0.00 C ATOM 832 O ARG A 51 -2.773 -7.813 2.290 1.00 0.00 O ATOM 833 CB ARG A 51 -4.312 -4.952 1.283 1.00 0.00 C ATOM 834 CG ARG A 51 -3.982 -5.789 0.039 1.00 0.00 C ATOM 835 CD ARG A 51 -4.528 -7.209 0.211 1.00 0.00 C ATOM 836 NE ARG A 51 -5.852 -7.196 -0.470 1.00 0.00 N ATOM 837 CZ ARG A 51 -6.947 -7.104 0.233 1.00 0.00 C ATOM 838 NH1 ARG A 51 -7.119 -7.872 1.273 1.00 0.00 N ATOM 839 NH2 ARG A 51 -7.868 -6.244 -0.103 1.00 0.00 N ATOM 0 H ARG A 51 -3.714 -3.691 3.239 1.00 0.00 H new ATOM 0 HA ARG A 51 -4.676 -6.331 2.928 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -5.382 -4.750 1.323 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -3.807 -3.987 1.228 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -4.417 -5.327 -0.847 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -2.903 -5.820 -0.114 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -3.861 -7.946 -0.237 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -4.628 -7.469 1.265 1.00 0.00 H new ATOM 0 HE ARG A 51 -5.903 -7.259 -1.487 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -6.398 -8.544 1.536 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -7.975 -7.801 1.823 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -7.732 -5.643 -0.916 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -8.724 -6.172 0.447 1.00 0.00 H new ATOM 853 N LEU A 52 -1.539 -6.017 2.002 1.00 0.00 N ATOM 854 CA LEU A 52 -0.328 -6.835 1.744 1.00 0.00 C ATOM 855 C LEU A 52 0.016 -7.645 2.996 1.00 0.00 C ATOM 856 O LEU A 52 0.746 -8.614 2.944 1.00 0.00 O ATOM 857 CB LEU A 52 0.774 -5.823 1.433 1.00 0.00 C ATOM 858 CG LEU A 52 0.486 -5.158 0.087 1.00 0.00 C ATOM 859 CD1 LEU A 52 1.527 -4.071 -0.182 1.00 0.00 C ATOM 860 CD2 LEU A 52 0.548 -6.210 -1.025 1.00 0.00 C ATOM 0 H LEU A 52 -1.399 -5.007 1.962 1.00 0.00 H new ATOM 0 HA LEU A 52 -0.463 -7.544 0.927 1.00 0.00 H new ATOM 0 HB2 LEU A 52 0.825 -5.070 2.220 1.00 0.00 H new ATOM 0 HB3 LEU A 52 1.743 -6.321 1.405 1.00 0.00 H new ATOM 0 HG LEU A 52 -0.507 -4.710 0.110 1.00 0.00 H new ATOM 0 HD11 LEU A 52 1.320 -3.598 -1.142 1.00 0.00 H new ATOM 0 HD12 LEU A 52 1.483 -3.322 0.608 1.00 0.00 H new ATOM 0 HD13 LEU A 52 2.521 -4.517 -0.204 1.00 0.00 H new ATOM 0 HD21 LEU A 52 0.343 -5.737 -1.985 1.00 0.00 H new ATOM 0 HD22 LEU A 52 1.541 -6.659 -1.046 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -0.196 -6.984 -0.836 1.00 0.00 H new ATOM 872 N GLU A 53 -0.519 -7.253 4.123 1.00 0.00 N ATOM 873 CA GLU A 53 -0.242 -7.991 5.389 1.00 0.00 C ATOM 874 C GLU A 53 -1.036 -9.300 5.423 1.00 0.00 C ATOM 875 O GLU A 53 -0.488 -10.365 5.630 1.00 0.00 O ATOM 876 CB GLU A 53 -0.722 -7.053 6.500 1.00 0.00 C ATOM 877 CG GLU A 53 0.317 -7.007 7.621 1.00 0.00 C ATOM 878 CD GLU A 53 -0.322 -7.470 8.931 1.00 0.00 C ATOM 879 OE1 GLU A 53 -0.588 -8.655 9.053 1.00 0.00 O ATOM 880 OE2 GLU A 53 -0.533 -6.632 9.794 1.00 0.00 O ATOM 0 H GLU A 53 -1.139 -6.449 4.220 1.00 0.00 H new ATOM 0 HA GLU A 53 0.811 -8.252 5.494 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -0.883 -6.052 6.100 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -1.679 -7.398 6.892 1.00 0.00 H new ATOM 0 HG2 GLU A 53 1.164 -7.646 7.372 1.00 0.00 H new ATOM 0 HG3 GLU A 53 0.704 -5.994 7.731 1.00 0.00 H new ATOM 887 N ARG A 54 -2.324 -9.228 5.225 1.00 0.00 N ATOM 888 CA ARG A 54 -3.154 -10.466 5.249 1.00 0.00 C ATOM 889 C ARG A 54 -2.609 -11.488 4.248 1.00 0.00 C ATOM 890 O ARG A 54 -2.675 -12.681 4.467 1.00 0.00 O ATOM 891 CB ARG A 54 -4.556 -10.013 4.839 1.00 0.00 C ATOM 892 CG ARG A 54 -5.126 -9.085 5.913 1.00 0.00 C ATOM 893 CD ARG A 54 -6.647 -9.005 5.765 1.00 0.00 C ATOM 894 NE ARG A 54 -7.176 -9.151 7.149 1.00 0.00 N ATOM 895 CZ ARG A 54 -7.223 -10.329 7.710 1.00 0.00 C ATOM 896 NH1 ARG A 54 -6.750 -11.372 7.082 1.00 0.00 N ATOM 897 NH2 ARG A 54 -7.741 -10.465 8.899 1.00 0.00 N ATOM 0 H ARG A 54 -2.838 -8.365 5.048 1.00 0.00 H new ATOM 0 HA ARG A 54 -3.150 -10.945 6.228 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -4.517 -9.496 3.880 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -5.206 -10.878 4.709 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -4.866 -9.456 6.904 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -4.688 -8.091 5.819 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -6.951 -8.056 5.324 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -7.022 -9.794 5.113 1.00 0.00 H new ATOM 0 HE ARG A 54 -7.502 -8.330 7.659 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -6.343 -11.267 6.152 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -6.787 -12.292 7.521 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -8.110 -9.651 9.391 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -7.778 -11.385 9.337 1.00 0.00 H new ATOM 911 N GLN A 55 -2.067 -11.030 3.153 1.00 0.00 N ATOM 912 CA GLN A 55 -1.515 -11.979 2.144 1.00 0.00 C ATOM 913 C GLN A 55 -0.170 -12.530 2.620 1.00 0.00 C ATOM 914 O GLN A 55 0.450 -13.340 1.959 1.00 0.00 O ATOM 915 CB GLN A 55 -1.336 -11.146 0.873 1.00 0.00 C ATOM 916 CG GLN A 55 -2.687 -10.986 0.173 1.00 0.00 C ATOM 917 CD GLN A 55 -2.808 -12.022 -0.945 1.00 0.00 C ATOM 918 OE1 GLN A 55 -1.818 -12.558 -1.404 1.00 0.00 O ATOM 919 NE2 GLN A 55 -3.990 -12.331 -1.407 1.00 0.00 N ATOM 0 H GLN A 55 -1.982 -10.042 2.913 1.00 0.00 H new ATOM 0 HA GLN A 55 -2.169 -12.836 1.980 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -0.925 -10.167 1.122 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -0.624 -11.630 0.205 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -3.498 -11.113 0.890 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -2.779 -9.980 -0.237 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -4.821 -11.882 -1.023 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -4.082 -13.021 -2.152 1.00 0.00 H new ATOM 928 N GLY A 56 0.281 -12.099 3.763 1.00 0.00 N ATOM 929 CA GLY A 56 1.582 -12.598 4.288 1.00 0.00 C ATOM 930 C GLY A 56 2.732 -11.904 3.555 1.00 0.00 C ATOM 931 O GLY A 56 3.728 -12.516 3.223 1.00 0.00 O ATOM 0 H GLY A 56 -0.196 -11.421 4.358 1.00 0.00 H new ATOM 0 HA2 GLY A 56 1.651 -12.406 5.359 1.00 0.00 H new ATOM 0 HA3 GLY A 56 1.650 -13.677 4.153 1.00 0.00 H new ATOM 935 N PHE A 57 2.608 -10.628 3.305 1.00 0.00 N ATOM 936 CA PHE A 57 3.701 -9.898 2.600 1.00 0.00 C ATOM 937 C PHE A 57 4.239 -8.771 3.485 1.00 0.00 C ATOM 938 O PHE A 57 5.140 -8.048 3.109 1.00 0.00 O ATOM 939 CB PHE A 57 3.047 -9.326 1.338 1.00 0.00 C ATOM 940 CG PHE A 57 4.106 -9.069 0.284 1.00 0.00 C ATOM 941 CD1 PHE A 57 5.466 -9.159 0.614 1.00 0.00 C ATOM 942 CD2 PHE A 57 3.725 -8.745 -1.024 1.00 0.00 C ATOM 943 CE1 PHE A 57 6.442 -8.924 -0.364 1.00 0.00 C ATOM 944 CE2 PHE A 57 4.702 -8.509 -2.001 1.00 0.00 C ATOM 945 CZ PHE A 57 6.059 -8.600 -1.671 1.00 0.00 C ATOM 0 H PHE A 57 1.799 -10.061 3.558 1.00 0.00 H new ATOM 0 HA PHE A 57 4.545 -10.546 2.363 1.00 0.00 H new ATOM 0 HB2 PHE A 57 2.301 -10.023 0.956 1.00 0.00 H new ATOM 0 HB3 PHE A 57 2.525 -8.399 1.576 1.00 0.00 H new ATOM 0 HD1 PHE A 57 5.761 -9.409 1.622 1.00 0.00 H new ATOM 0 HD2 PHE A 57 2.678 -8.677 -1.280 1.00 0.00 H new ATOM 0 HE1 PHE A 57 7.489 -8.993 -0.109 1.00 0.00 H new ATOM 0 HE2 PHE A 57 4.407 -8.257 -3.009 1.00 0.00 H new ATOM 0 HZ PHE A 57 6.811 -8.420 -2.425 1.00 0.00 H new ATOM 955 N ILE A 58 3.694 -8.620 4.659 1.00 0.00 N ATOM 956 CA ILE A 58 4.172 -7.542 5.572 1.00 0.00 C ATOM 957 C ILE A 58 4.353 -8.088 6.987 1.00 0.00 C ATOM 958 O ILE A 58 3.944 -7.481 7.954 1.00 0.00 O ATOM 959 CB ILE A 58 3.081 -6.473 5.542 1.00 0.00 C ATOM 960 CG1 ILE A 58 2.495 -6.372 4.131 1.00 0.00 C ATOM 961 CG2 ILE A 58 3.686 -5.126 5.934 1.00 0.00 C ATOM 962 CD1 ILE A 58 3.565 -5.853 3.170 1.00 0.00 C ATOM 0 H ILE A 58 2.937 -9.196 5.027 1.00 0.00 H new ATOM 0 HA ILE A 58 5.137 -7.141 5.262 1.00 0.00 H new ATOM 0 HB ILE A 58 2.291 -6.742 6.243 1.00 0.00 H new ATOM 0 HG12 ILE A 58 2.139 -7.349 3.803 1.00 0.00 H new ATOM 0 HG13 ILE A 58 1.635 -5.703 4.130 1.00 0.00 H new ATOM 0 HG21 ILE A 58 2.911 -4.360 5.914 1.00 0.00 H new ATOM 0 HG22 ILE A 58 4.104 -5.193 6.938 1.00 0.00 H new ATOM 0 HG23 ILE A 58 4.475 -4.863 5.230 1.00 0.00 H new ATOM 0 HD11 ILE A 58 3.148 -5.781 2.166 1.00 0.00 H new ATOM 0 HD12 ILE A 58 3.899 -4.868 3.495 1.00 0.00 H new ATOM 0 HD13 ILE A 58 4.412 -6.540 3.163 1.00 0.00 H new