USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 346 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 33 CYS SG : rot 141:sc= 0.958 USER MOD Set 1.2: A 38 CYS SG : rot 144:sc= -1.41 USER MOD Set 1.3: A 66 CYS SG : rot -132:sc= 0.287 USER MOD Set 1.4: A 69 CYS SG : rot 149:sc= 1.09 USER MOD Set 2.1: A 19 CYS SG : rot -133:sc= -0.0683 USER MOD Set 2.2: A 21 CYS SG : rot 180:sc= -0.543 USER MOD Set 2.3: A 27 THR OG1 : rot 180:sc= 0 USER MOD Set 2.4: A 43 HIS : no HE2:sc= 0 X(o=-1.1,f=-1.5) USER MOD Set 2.5: A 46 CYS SG : rot -128:sc= -0.484 USER MOD Single : A 16 LYS NZ :NH3+ 160:sc= -0.0269 (180deg=-0.265) USER MOD Single : A 23 ASN : amide:sc= -4.14! C(o=-4.1!,f=-7.5!) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 MET CE :methyl -167:sc= -0.431 (180deg=-1.16) USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-0.55) USER MOD Single : A 39 HIS : no HD1:sc= -0.739 X(o=-0.74,f=-0.8) USER MOD Single : A 42 GLN : amide:sc= -0.384 K(o=-0.38,f=-1.8) USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 72 THR OG1 : rot 12:sc= 0.79 USER MOD ----------------------------------------------------------------- ATOM 192 N LYS A 16 0.613 6.495 4.887 1.00 0.00 N ATOM 193 CA LYS A 16 0.632 5.730 6.129 1.00 0.00 C ATOM 194 C LYS A 16 2.036 5.215 6.429 1.00 0.00 C ATOM 195 O LYS A 16 2.573 5.442 7.513 1.00 0.00 O ATOM 196 CB LYS A 16 -0.347 4.557 6.045 1.00 0.00 C ATOM 197 CG LYS A 16 -0.313 3.649 7.262 1.00 0.00 C ATOM 198 CD LYS A 16 -1.164 4.201 8.393 1.00 0.00 C ATOM 199 CE LYS A 16 -0.664 3.726 9.749 1.00 0.00 C ATOM 200 NZ LYS A 16 0.639 4.350 10.109 1.00 0.00 N ATOM 0 HA LYS A 16 0.326 6.392 6.939 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.358 4.946 5.920 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.120 3.968 5.156 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.671 2.657 6.987 1.00 0.00 H new ATOM 0 HG3 LYS A 16 0.716 3.534 7.602 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.152 5.290 8.361 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.200 3.890 8.256 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -1.404 3.964 10.513 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -0.556 2.641 9.737 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 0.783 4.284 11.137 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 1.409 3.853 9.618 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 0.636 5.350 9.824 1.00 0.00 H new ATOM 214 N VAL A 17 2.626 4.520 5.461 1.00 0.00 N ATOM 215 CA VAL A 17 3.968 3.974 5.621 1.00 0.00 C ATOM 216 C VAL A 17 3.975 2.812 6.607 1.00 0.00 C ATOM 217 O VAL A 17 4.771 2.786 7.546 1.00 0.00 O ATOM 218 CB VAL A 17 4.957 5.051 6.106 1.00 0.00 C ATOM 219 CG1 VAL A 17 6.391 4.614 5.846 1.00 0.00 C ATOM 220 CG2 VAL A 17 4.667 6.383 5.432 1.00 0.00 C ATOM 0 H VAL A 17 2.195 4.322 4.558 1.00 0.00 H new ATOM 0 HA VAL A 17 4.283 3.616 4.641 1.00 0.00 H new ATOM 0 HB VAL A 17 4.830 5.179 7.181 1.00 0.00 H new ATOM 0 HG11 VAL A 17 7.076 5.387 6.195 1.00 0.00 H new ATOM 0 HG12 VAL A 17 6.591 3.685 6.379 1.00 0.00 H new ATOM 0 HG13 VAL A 17 6.535 4.457 4.777 1.00 0.00 H new ATOM 0 HG21 VAL A 17 5.375 7.132 5.786 1.00 0.00 H new ATOM 0 HG22 VAL A 17 4.765 6.273 4.352 1.00 0.00 H new ATOM 0 HG23 VAL A 17 3.652 6.700 5.674 1.00 0.00 H new ATOM 230 N ARG A 18 3.084 1.851 6.387 1.00 0.00 N ATOM 231 CA ARG A 18 2.987 0.685 7.256 1.00 0.00 C ATOM 232 C ARG A 18 4.025 -0.366 6.875 1.00 0.00 C ATOM 233 O ARG A 18 3.750 -1.566 6.905 1.00 0.00 O ATOM 234 CB ARG A 18 1.583 0.081 7.181 1.00 0.00 C ATOM 235 CG ARG A 18 0.642 0.593 8.259 1.00 0.00 C ATOM 236 CD ARG A 18 1.081 0.140 9.643 1.00 0.00 C ATOM 237 NE ARG A 18 1.173 -1.314 9.740 1.00 0.00 N ATOM 238 CZ ARG A 18 1.955 -1.945 10.609 1.00 0.00 C ATOM 239 NH1 ARG A 18 2.707 -1.252 11.453 1.00 0.00 N ATOM 240 NH2 ARG A 18 1.984 -3.271 10.636 1.00 0.00 N ATOM 0 H ARG A 18 2.419 1.857 5.614 1.00 0.00 H new ATOM 0 HA ARG A 18 3.182 1.009 8.278 1.00 0.00 H new ATOM 0 HB2 ARG A 18 1.154 0.299 6.203 1.00 0.00 H new ATOM 0 HB3 ARG A 18 1.658 -1.003 7.261 1.00 0.00 H new ATOM 0 HG2 ARG A 18 0.607 1.682 8.226 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -0.368 0.235 8.061 1.00 0.00 H new ATOM 0 HD2 ARG A 18 2.050 0.581 9.878 1.00 0.00 H new ATOM 0 HD3 ARG A 18 0.374 0.509 10.386 1.00 0.00 H new ATOM 0 HE ARG A 18 0.606 -1.876 9.106 1.00 0.00 H new ATOM 0 HH11 ARG A 18 2.686 -0.232 11.436 1.00 0.00 H new ATOM 0 HH12 ARG A 18 3.307 -1.739 12.119 1.00 0.00 H new ATOM 0 HH21 ARG A 18 1.406 -3.807 9.989 1.00 0.00 H new ATOM 0 HH22 ARG A 18 2.585 -3.754 11.304 1.00 0.00 H new ATOM 254 N CYS A 19 5.219 0.092 6.515 1.00 0.00 N ATOM 255 CA CYS A 19 6.299 -0.807 6.126 1.00 0.00 C ATOM 256 C CYS A 19 6.797 -1.609 7.325 1.00 0.00 C ATOM 257 O CYS A 19 6.488 -1.289 8.473 1.00 0.00 O ATOM 258 CB CYS A 19 7.455 -0.014 5.514 1.00 0.00 C ATOM 259 SG CYS A 19 8.522 -0.991 4.406 1.00 0.00 S ATOM 0 H CYS A 19 5.463 1.082 6.485 1.00 0.00 H new ATOM 0 HA CYS A 19 5.910 -1.502 5.382 1.00 0.00 H new ATOM 0 HB2 CYS A 19 7.048 0.830 4.958 1.00 0.00 H new ATOM 0 HB3 CYS A 19 8.065 0.398 6.318 1.00 0.00 H new ATOM 0 HG CYS A 19 9.769 -0.774 4.702 1.00 0.00 H new ATOM 264 N VAL A 20 7.571 -2.655 7.050 1.00 0.00 N ATOM 265 CA VAL A 20 8.113 -3.503 8.105 1.00 0.00 C ATOM 266 C VAL A 20 9.292 -2.830 8.799 1.00 0.00 C ATOM 267 O VAL A 20 9.371 -2.804 10.028 1.00 0.00 O ATOM 268 CB VAL A 20 8.568 -4.866 7.551 1.00 0.00 C ATOM 269 CG1 VAL A 20 7.381 -5.643 7.002 1.00 0.00 C ATOM 270 CG2 VAL A 20 9.633 -4.677 6.481 1.00 0.00 C ATOM 0 H VAL A 20 7.836 -2.935 6.106 1.00 0.00 H new ATOM 0 HA VAL A 20 7.312 -3.662 8.827 1.00 0.00 H new ATOM 0 HB VAL A 20 9.003 -5.443 8.367 1.00 0.00 H new ATOM 0 HG11 VAL A 20 7.722 -6.603 6.615 1.00 0.00 H new ATOM 0 HG12 VAL A 20 6.656 -5.810 7.798 1.00 0.00 H new ATOM 0 HG13 VAL A 20 6.913 -5.074 6.199 1.00 0.00 H new ATOM 0 HG21 VAL A 20 9.943 -5.650 6.100 1.00 0.00 H new ATOM 0 HG22 VAL A 20 9.226 -4.081 5.664 1.00 0.00 H new ATOM 0 HG23 VAL A 20 10.494 -4.164 6.911 1.00 0.00 H new ATOM 280 N CYS A 21 10.207 -2.285 8.005 1.00 0.00 N ATOM 281 CA CYS A 21 11.383 -1.611 8.542 1.00 0.00 C ATOM 282 C CYS A 21 11.039 -0.854 9.822 1.00 0.00 C ATOM 283 O CYS A 21 11.859 -0.750 10.733 1.00 0.00 O ATOM 284 CB CYS A 21 11.961 -0.645 7.505 1.00 0.00 C ATOM 285 SG CYS A 21 10.738 0.504 6.796 1.00 0.00 S ATOM 0 H CYS A 21 10.157 -2.297 6.986 1.00 0.00 H new ATOM 0 HA CYS A 21 12.129 -2.369 8.778 1.00 0.00 H new ATOM 0 HB2 CYS A 21 12.761 -0.067 7.969 1.00 0.00 H new ATOM 0 HB3 CYS A 21 12.412 -1.222 6.698 1.00 0.00 H new ATOM 0 HG CYS A 21 11.322 1.280 5.932 1.00 0.00 H new ATOM 290 N GLY A 22 9.820 -0.327 9.882 1.00 0.00 N ATOM 291 CA GLY A 22 9.389 0.413 11.054 1.00 0.00 C ATOM 292 C GLY A 22 9.807 1.869 11.006 1.00 0.00 C ATOM 293 O GLY A 22 10.137 2.460 12.033 1.00 0.00 O ATOM 0 H GLY A 22 9.123 -0.399 9.140 1.00 0.00 H new ATOM 0 HA2 GLY A 22 8.304 0.352 11.140 1.00 0.00 H new ATOM 0 HA3 GLY A 22 9.806 -0.052 11.947 1.00 0.00 H new ATOM 297 N ASN A 23 9.796 2.447 9.810 1.00 0.00 N ATOM 298 CA ASN A 23 10.180 3.843 9.632 1.00 0.00 C ATOM 299 C ASN A 23 8.979 4.689 9.221 1.00 0.00 C ATOM 300 O ASN A 23 8.066 4.207 8.550 1.00 0.00 O ATOM 301 CB ASN A 23 11.284 3.960 8.580 1.00 0.00 C ATOM 302 CG ASN A 23 12.203 5.139 8.835 1.00 0.00 C ATOM 303 OD1 ASN A 23 11.751 6.278 8.957 1.00 0.00 O ATOM 304 ND2 ASN A 23 13.501 4.870 8.917 1.00 0.00 N ATOM 0 H ASN A 23 9.526 1.971 8.949 1.00 0.00 H new ATOM 0 HA ASN A 23 10.555 4.215 10.585 1.00 0.00 H new ATOM 0 HB2 ASN A 23 11.871 3.041 8.569 1.00 0.00 H new ATOM 0 HB3 ASN A 23 10.832 4.062 7.593 1.00 0.00 H new ATOM 0 HD21 ASN A 23 14.168 5.623 9.087 1.00 0.00 H new ATOM 0 HD22 ASN A 23 13.831 3.911 8.810 1.00 0.00 H new ATOM 311 N SER A 24 8.986 5.955 9.628 1.00 0.00 N ATOM 312 CA SER A 24 7.896 6.868 9.305 1.00 0.00 C ATOM 313 C SER A 24 8.278 7.781 8.144 1.00 0.00 C ATOM 314 O SER A 24 7.817 8.920 8.056 1.00 0.00 O ATOM 315 CB SER A 24 7.528 7.709 10.529 1.00 0.00 C ATOM 316 OG SER A 24 7.336 6.891 11.671 1.00 0.00 O ATOM 0 H SER A 24 9.735 6.371 10.182 1.00 0.00 H new ATOM 0 HA SER A 24 7.032 6.273 9.008 1.00 0.00 H new ATOM 0 HB2 SER A 24 8.317 8.435 10.726 1.00 0.00 H new ATOM 0 HB3 SER A 24 6.619 8.274 10.326 1.00 0.00 H new ATOM 0 HG SER A 24 7.103 7.452 12.440 1.00 0.00 H new ATOM 322 N LEU A 25 9.124 7.273 7.254 1.00 0.00 N ATOM 323 CA LEU A 25 9.569 8.040 6.096 1.00 0.00 C ATOM 324 C LEU A 25 8.992 7.465 4.807 1.00 0.00 C ATOM 325 O LEU A 25 8.593 6.302 4.759 1.00 0.00 O ATOM 326 CB LEU A 25 11.097 8.052 6.024 1.00 0.00 C ATOM 327 CG LEU A 25 11.752 6.790 5.462 1.00 0.00 C ATOM 328 CD1 LEU A 25 11.916 6.900 3.954 1.00 0.00 C ATOM 329 CD2 LEU A 25 13.097 6.544 6.130 1.00 0.00 C ATOM 0 H LEU A 25 9.515 6.333 7.312 1.00 0.00 H new ATOM 0 HA LEU A 25 9.209 9.063 6.208 1.00 0.00 H new ATOM 0 HB2 LEU A 25 11.405 8.900 5.413 1.00 0.00 H new ATOM 0 HB3 LEU A 25 11.487 8.224 7.027 1.00 0.00 H new ATOM 0 HG LEU A 25 11.102 5.941 5.675 1.00 0.00 H new ATOM 0 HD11 LEU A 25 12.384 5.993 3.572 1.00 0.00 H new ATOM 0 HD12 LEU A 25 10.938 7.027 3.490 1.00 0.00 H new ATOM 0 HD13 LEU A 25 12.544 7.759 3.718 1.00 0.00 H new ATOM 0 HD21 LEU A 25 13.549 5.642 5.718 1.00 0.00 H new ATOM 0 HD22 LEU A 25 13.754 7.394 5.948 1.00 0.00 H new ATOM 0 HD23 LEU A 25 12.953 6.420 7.203 1.00 0.00 H new ATOM 341 N GLU A 26 8.953 8.288 3.763 1.00 0.00 N ATOM 342 CA GLU A 26 8.426 7.860 2.473 1.00 0.00 C ATOM 343 C GLU A 26 9.318 8.344 1.333 1.00 0.00 C ATOM 344 O GLU A 26 9.819 9.468 1.355 1.00 0.00 O ATOM 345 CB GLU A 26 7.002 8.385 2.279 1.00 0.00 C ATOM 346 CG GLU A 26 6.878 9.888 2.460 1.00 0.00 C ATOM 347 CD GLU A 26 7.180 10.656 1.188 1.00 0.00 C ATOM 348 OE1 GLU A 26 6.540 10.367 0.155 1.00 0.00 O ATOM 349 OE2 GLU A 26 8.056 11.545 1.225 1.00 0.00 O ATOM 0 H GLU A 26 9.280 9.254 3.786 1.00 0.00 H new ATOM 0 HA GLU A 26 8.409 6.770 2.460 1.00 0.00 H new ATOM 0 HB2 GLU A 26 6.658 8.118 1.280 1.00 0.00 H new ATOM 0 HB3 GLU A 26 6.340 7.886 2.987 1.00 0.00 H new ATOM 0 HG2 GLU A 26 5.868 10.128 2.794 1.00 0.00 H new ATOM 0 HG3 GLU A 26 7.559 10.213 3.246 1.00 0.00 H new ATOM 356 N THR A 27 9.514 7.485 0.337 1.00 0.00 N ATOM 357 CA THR A 27 10.346 7.823 -0.811 1.00 0.00 C ATOM 358 C THR A 27 9.559 7.712 -2.112 1.00 0.00 C ATOM 359 O THR A 27 8.362 7.425 -2.102 1.00 0.00 O ATOM 360 CB THR A 27 11.585 6.911 -0.894 1.00 0.00 C ATOM 361 OG1 THR A 27 11.183 5.537 -0.890 1.00 0.00 O ATOM 362 CG2 THR A 27 12.528 7.172 0.271 1.00 0.00 C ATOM 0 H THR A 27 9.108 6.550 0.303 1.00 0.00 H new ATOM 0 HA THR A 27 10.671 8.854 -0.673 1.00 0.00 H new ATOM 0 HB THR A 27 12.110 7.133 -1.823 1.00 0.00 H new ATOM 0 HG1 THR A 27 11.976 4.964 -0.945 1.00 0.00 H new ATOM 0 HG21 THR A 27 13.395 6.517 0.191 1.00 0.00 H new ATOM 0 HG22 THR A 27 12.855 8.211 0.248 1.00 0.00 H new ATOM 0 HG23 THR A 27 12.010 6.975 1.210 1.00 0.00 H new ATOM 370 N ASP A 28 10.239 7.942 -3.230 1.00 0.00 N ATOM 371 CA ASP A 28 9.604 7.866 -4.540 1.00 0.00 C ATOM 372 C ASP A 28 9.237 6.426 -4.884 1.00 0.00 C ATOM 373 O ASP A 28 8.226 6.171 -5.539 1.00 0.00 O ATOM 374 CB ASP A 28 10.530 8.440 -5.614 1.00 0.00 C ATOM 375 CG ASP A 28 10.554 9.956 -5.608 1.00 0.00 C ATOM 376 OD1 ASP A 28 11.375 10.533 -4.864 1.00 0.00 O ATOM 377 OD2 ASP A 28 9.752 10.565 -6.346 1.00 0.00 O ATOM 0 H ASP A 28 11.230 8.183 -3.255 1.00 0.00 H new ATOM 0 HA ASP A 28 8.689 8.457 -4.507 1.00 0.00 H new ATOM 0 HB2 ASP A 28 11.541 8.063 -5.457 1.00 0.00 H new ATOM 0 HB3 ASP A 28 10.207 8.089 -6.594 1.00 0.00 H new ATOM 382 N SER A 29 10.067 5.487 -4.439 1.00 0.00 N ATOM 383 CA SER A 29 9.833 4.072 -4.704 1.00 0.00 C ATOM 384 C SER A 29 8.981 3.447 -3.603 1.00 0.00 C ATOM 385 O SER A 29 9.493 3.050 -2.557 1.00 0.00 O ATOM 386 CB SER A 29 11.163 3.327 -4.820 1.00 0.00 C ATOM 387 OG SER A 29 11.656 3.366 -6.149 1.00 0.00 O ATOM 0 H SER A 29 10.907 5.681 -3.894 1.00 0.00 H new ATOM 0 HA SER A 29 9.294 3.988 -5.648 1.00 0.00 H new ATOM 0 HB2 SER A 29 11.893 3.773 -4.145 1.00 0.00 H new ATOM 0 HB3 SER A 29 11.031 2.291 -4.508 1.00 0.00 H new ATOM 0 HG SER A 29 12.508 2.884 -6.196 1.00 0.00 H new ATOM 393 N MET A 30 7.677 3.365 -3.847 1.00 0.00 N ATOM 394 CA MET A 30 6.754 2.787 -2.878 1.00 0.00 C ATOM 395 C MET A 30 5.593 2.090 -3.581 1.00 0.00 C ATOM 396 O MET A 30 5.251 2.425 -4.715 1.00 0.00 O ATOM 397 CB MET A 30 6.219 3.873 -1.941 1.00 0.00 C ATOM 398 CG MET A 30 7.312 4.634 -1.207 1.00 0.00 C ATOM 399 SD MET A 30 6.672 6.034 -0.269 1.00 0.00 S ATOM 400 CE MET A 30 6.329 5.256 1.308 1.00 0.00 C ATOM 0 H MET A 30 7.236 3.691 -4.707 1.00 0.00 H new ATOM 0 HA MET A 30 7.299 2.046 -2.292 1.00 0.00 H new ATOM 0 HB2 MET A 30 5.622 4.578 -2.519 1.00 0.00 H new ATOM 0 HB3 MET A 30 5.553 3.415 -1.210 1.00 0.00 H new ATOM 0 HG2 MET A 30 7.831 3.955 -0.530 1.00 0.00 H new ATOM 0 HG3 MET A 30 8.048 4.990 -1.928 1.00 0.00 H new ATOM 0 HE1 MET A 30 5.720 5.923 1.918 1.00 0.00 H new ATOM 0 HE2 MET A 30 5.791 4.322 1.144 1.00 0.00 H new ATOM 0 HE3 MET A 30 7.267 5.048 1.823 1.00 0.00 H new ATOM 410 N ILE A 31 4.993 1.119 -2.901 1.00 0.00 N ATOM 411 CA ILE A 31 3.871 0.376 -3.461 1.00 0.00 C ATOM 412 C ILE A 31 2.656 0.440 -2.542 1.00 0.00 C ATOM 413 O ILE A 31 2.749 0.138 -1.352 1.00 0.00 O ATOM 414 CB ILE A 31 4.239 -1.100 -3.705 1.00 0.00 C ATOM 415 CG1 ILE A 31 4.897 -1.697 -2.459 1.00 0.00 C ATOM 416 CG2 ILE A 31 5.161 -1.223 -4.909 1.00 0.00 C ATOM 417 CD1 ILE A 31 5.134 -3.187 -2.557 1.00 0.00 C ATOM 0 H ILE A 31 5.265 0.829 -1.962 1.00 0.00 H new ATOM 0 HA ILE A 31 3.627 0.844 -4.415 1.00 0.00 H new ATOM 0 HB ILE A 31 3.326 -1.658 -3.913 1.00 0.00 H new ATOM 0 HG12 ILE A 31 5.850 -1.196 -2.286 1.00 0.00 H new ATOM 0 HG13 ILE A 31 4.268 -1.493 -1.593 1.00 0.00 H new ATOM 0 HG21 ILE A 31 5.412 -2.271 -5.069 1.00 0.00 H new ATOM 0 HG22 ILE A 31 4.659 -0.831 -5.793 1.00 0.00 H new ATOM 0 HG23 ILE A 31 6.073 -0.655 -4.728 1.00 0.00 H new ATOM 0 HD11 ILE A 31 5.603 -3.542 -1.639 1.00 0.00 H new ATOM 0 HD12 ILE A 31 4.182 -3.698 -2.699 1.00 0.00 H new ATOM 0 HD13 ILE A 31 5.788 -3.396 -3.403 1.00 0.00 H new ATOM 429 N GLN A 32 1.517 0.833 -3.103 1.00 0.00 N ATOM 430 CA GLN A 32 0.282 0.935 -2.333 1.00 0.00 C ATOM 431 C GLN A 32 -0.456 -0.399 -2.310 1.00 0.00 C ATOM 432 O GLN A 32 -0.437 -1.149 -3.287 1.00 0.00 O ATOM 433 CB GLN A 32 -0.621 2.021 -2.920 1.00 0.00 C ATOM 434 CG GLN A 32 -1.537 2.670 -1.895 1.00 0.00 C ATOM 435 CD GLN A 32 -2.362 3.799 -2.481 1.00 0.00 C ATOM 436 OE1 GLN A 32 -2.629 3.829 -3.682 1.00 0.00 O ATOM 437 NE2 GLN A 32 -2.770 4.736 -1.633 1.00 0.00 N ATOM 0 H GLN A 32 1.423 1.086 -4.087 1.00 0.00 H new ATOM 0 HA GLN A 32 0.542 1.203 -1.309 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.001 2.790 -3.378 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.228 1.587 -3.714 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -2.205 1.915 -1.480 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.938 3.054 -1.069 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.525 4.671 -0.645 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -3.328 5.521 -1.970 1.00 0.00 H new ATOM 446 N CYS A 33 -1.107 -0.690 -1.188 1.00 0.00 N ATOM 447 CA CYS A 33 -1.852 -1.934 -1.037 1.00 0.00 C ATOM 448 C CYS A 33 -3.158 -1.886 -1.825 1.00 0.00 C ATOM 449 O CYS A 33 -3.978 -0.989 -1.631 1.00 0.00 O ATOM 450 CB CYS A 33 -2.145 -2.200 0.441 1.00 0.00 C ATOM 451 SG CYS A 33 -2.956 -3.799 0.762 1.00 0.00 S ATOM 0 H CYS A 33 -1.133 -0.081 -0.370 1.00 0.00 H new ATOM 0 HA CYS A 33 -1.240 -2.745 -1.432 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.209 -2.161 0.999 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -2.778 -1.400 0.825 1.00 0.00 H new ATOM 0 HG CYS A 33 -2.468 -4.323 1.847 1.00 0.00 H new ATOM 456 N GLU A 34 -3.342 -2.857 -2.713 1.00 0.00 N ATOM 457 CA GLU A 34 -4.548 -2.925 -3.531 1.00 0.00 C ATOM 458 C GLU A 34 -5.790 -2.632 -2.694 1.00 0.00 C ATOM 459 O GLU A 34 -6.612 -1.790 -3.057 1.00 0.00 O ATOM 460 CB GLU A 34 -4.673 -4.304 -4.182 1.00 0.00 C ATOM 461 CG GLU A 34 -5.449 -4.292 -5.488 1.00 0.00 C ATOM 462 CD GLU A 34 -6.945 -4.429 -5.279 1.00 0.00 C ATOM 463 OE1 GLU A 34 -7.529 -3.563 -4.594 1.00 0.00 O ATOM 464 OE2 GLU A 34 -7.531 -5.401 -5.800 1.00 0.00 O ATOM 0 H GLU A 34 -2.672 -3.607 -2.885 1.00 0.00 H new ATOM 0 HA GLU A 34 -4.469 -2.168 -4.312 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -3.675 -4.702 -4.366 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -5.163 -4.983 -3.484 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -5.244 -3.363 -6.020 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -5.098 -5.106 -6.122 1.00 0.00 H new ATOM 471 N ASP A 35 -5.920 -3.332 -1.573 1.00 0.00 N ATOM 472 CA ASP A 35 -7.060 -3.148 -0.683 1.00 0.00 C ATOM 473 C ASP A 35 -7.435 -1.673 -0.579 1.00 0.00 C ATOM 474 O ASP A 35 -6.579 -0.796 -0.463 1.00 0.00 O ATOM 475 CB ASP A 35 -6.747 -3.707 0.705 1.00 0.00 C ATOM 476 CG ASP A 35 -7.912 -4.477 1.296 1.00 0.00 C ATOM 477 OD1 ASP A 35 -8.206 -5.583 0.798 1.00 0.00 O ATOM 478 OD2 ASP A 35 -8.529 -3.973 2.258 1.00 0.00 O ATOM 0 H ASP A 35 -5.249 -4.033 -1.259 1.00 0.00 H new ATOM 0 HA ASP A 35 -7.907 -3.691 -1.101 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -5.877 -4.361 0.642 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -6.481 -2.887 1.372 1.00 0.00 H new ATOM 483 N PRO A 36 -8.746 -1.391 -0.623 1.00 0.00 N ATOM 484 CA PRO A 36 -9.264 -0.022 -0.535 1.00 0.00 C ATOM 485 C PRO A 36 -9.081 0.580 0.854 1.00 0.00 C ATOM 486 O PRO A 36 -8.513 1.662 1.001 1.00 0.00 O ATOM 487 CB PRO A 36 -10.752 -0.185 -0.855 1.00 0.00 C ATOM 488 CG PRO A 36 -11.068 -1.592 -0.479 1.00 0.00 C ATOM 489 CD PRO A 36 -9.823 -2.386 -0.760 1.00 0.00 C ATOM 0 HA PRO A 36 -8.740 0.656 -1.209 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -11.359 0.522 -0.289 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -10.952 -0.003 -1.911 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -11.346 -1.662 0.573 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -11.911 -1.970 -1.057 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -9.703 -3.208 -0.054 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -9.842 -2.823 -1.758 1.00 0.00 H new ATOM 497 N ARG A 37 -9.564 -0.129 1.869 1.00 0.00 N ATOM 498 CA ARG A 37 -9.453 0.337 3.246 1.00 0.00 C ATOM 499 C ARG A 37 -7.994 0.385 3.688 1.00 0.00 C ATOM 500 O ARG A 37 -7.588 1.279 4.432 1.00 0.00 O ATOM 501 CB ARG A 37 -10.251 -0.575 4.181 1.00 0.00 C ATOM 502 CG ARG A 37 -9.902 -2.048 4.038 1.00 0.00 C ATOM 503 CD ARG A 37 -8.822 -2.463 5.024 1.00 0.00 C ATOM 504 NE ARG A 37 -8.292 -3.791 4.727 1.00 0.00 N ATOM 505 CZ ARG A 37 -8.806 -4.914 5.216 1.00 0.00 C ATOM 506 NH1 ARG A 37 -9.859 -4.870 6.021 1.00 0.00 N ATOM 507 NH2 ARG A 37 -8.267 -6.085 4.900 1.00 0.00 N ATOM 0 H ARG A 37 -10.035 -1.027 1.764 1.00 0.00 H new ATOM 0 HA ARG A 37 -9.863 1.346 3.296 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -10.076 -0.267 5.212 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -11.315 -0.441 3.985 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -10.795 -2.652 4.199 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -9.563 -2.246 3.021 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -8.011 -1.735 5.001 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -9.230 -2.453 6.035 1.00 0.00 H new ATOM 0 HE ARG A 37 -7.483 -3.860 4.110 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -10.276 -3.972 6.266 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -10.252 -5.734 6.395 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -7.457 -6.123 4.281 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -8.663 -6.947 5.276 1.00 0.00 H new ATOM 521 N CYS A 38 -7.209 -0.582 3.226 1.00 0.00 N ATOM 522 CA CYS A 38 -5.795 -0.652 3.574 1.00 0.00 C ATOM 523 C CYS A 38 -5.010 0.463 2.887 1.00 0.00 C ATOM 524 O CYS A 38 -4.438 1.332 3.546 1.00 0.00 O ATOM 525 CB CYS A 38 -5.218 -2.013 3.181 1.00 0.00 C ATOM 526 SG CYS A 38 -3.784 -2.529 4.179 1.00 0.00 S ATOM 0 H CYS A 38 -7.528 -1.329 2.609 1.00 0.00 H new ATOM 0 HA CYS A 38 -5.705 -0.525 4.653 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -6.000 -2.767 3.271 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -4.925 -1.982 2.132 1.00 0.00 H new ATOM 0 HG CYS A 38 -3.825 -3.815 4.365 1.00 0.00 H new ATOM 531 N HIS A 39 -4.988 0.431 1.558 1.00 0.00 N ATOM 532 CA HIS A 39 -4.275 1.439 0.781 1.00 0.00 C ATOM 533 C HIS A 39 -2.999 1.874 1.497 1.00 0.00 C ATOM 534 O HIS A 39 -2.609 3.040 1.439 1.00 0.00 O ATOM 535 CB HIS A 39 -5.172 2.651 0.533 1.00 0.00 C ATOM 536 CG HIS A 39 -5.997 2.540 -0.713 1.00 0.00 C ATOM 537 ND1 HIS A 39 -7.137 3.285 -0.929 1.00 0.00 N ATOM 538 CD2 HIS A 39 -5.841 1.766 -1.812 1.00 0.00 C ATOM 539 CE1 HIS A 39 -7.647 2.973 -2.107 1.00 0.00 C ATOM 540 NE2 HIS A 39 -6.879 2.054 -2.664 1.00 0.00 N ATOM 0 H HIS A 39 -5.455 -0.281 0.997 1.00 0.00 H new ATOM 0 HA HIS A 39 -4.001 0.997 -0.177 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -5.835 2.783 1.388 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -4.552 3.545 0.470 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -5.048 1.054 -1.987 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -8.540 3.397 -2.541 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -7.032 1.628 -3.578 1.00 0.00 H new ATOM 549 N VAL A 40 -2.353 0.928 2.172 1.00 0.00 N ATOM 550 CA VAL A 40 -1.121 1.213 2.898 1.00 0.00 C ATOM 551 C VAL A 40 0.068 1.307 1.948 1.00 0.00 C ATOM 552 O VAL A 40 0.090 0.662 0.900 1.00 0.00 O ATOM 553 CB VAL A 40 -0.833 0.135 3.959 1.00 0.00 C ATOM 554 CG1 VAL A 40 -1.952 0.085 4.988 1.00 0.00 C ATOM 555 CG2 VAL A 40 -0.643 -1.223 3.299 1.00 0.00 C ATOM 0 H VAL A 40 -2.663 -0.042 2.231 1.00 0.00 H new ATOM 0 HA VAL A 40 -1.261 2.173 3.395 1.00 0.00 H new ATOM 0 HB VAL A 40 0.091 0.396 4.476 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -1.731 -0.683 5.729 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -2.036 1.053 5.482 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -2.893 -0.151 4.491 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -0.440 -1.974 4.063 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -1.548 -1.493 2.756 1.00 0.00 H new ATOM 0 HG23 VAL A 40 0.196 -1.176 2.605 1.00 0.00 H new ATOM 565 N TRP A 41 1.054 2.114 2.322 1.00 0.00 N ATOM 566 CA TRP A 41 2.247 2.293 1.503 1.00 0.00 C ATOM 567 C TRP A 41 3.432 1.538 2.096 1.00 0.00 C ATOM 568 O TRP A 41 3.658 1.573 3.306 1.00 0.00 O ATOM 569 CB TRP A 41 2.585 3.779 1.375 1.00 0.00 C ATOM 570 CG TRP A 41 1.611 4.539 0.526 1.00 0.00 C ATOM 571 CD1 TRP A 41 0.461 5.146 0.943 1.00 0.00 C ATOM 572 CD2 TRP A 41 1.702 4.770 -0.884 1.00 0.00 C ATOM 573 NE1 TRP A 41 -0.169 5.741 -0.123 1.00 0.00 N ATOM 574 CE2 TRP A 41 0.572 5.526 -1.255 1.00 0.00 C ATOM 575 CE3 TRP A 41 2.628 4.415 -1.868 1.00 0.00 C ATOM 576 CZ2 TRP A 41 0.346 5.929 -2.568 1.00 0.00 C ATOM 577 CZ3 TRP A 41 2.401 4.817 -3.171 1.00 0.00 C ATOM 578 CH2 TRP A 41 1.268 5.568 -3.511 1.00 0.00 C ATOM 0 H TRP A 41 1.051 2.655 3.187 1.00 0.00 H new ATOM 0 HA TRP A 41 2.041 1.888 0.512 1.00 0.00 H new ATOM 0 HB2 TRP A 41 2.614 4.225 2.369 1.00 0.00 H new ATOM 0 HB3 TRP A 41 3.584 3.882 0.950 1.00 0.00 H new ATOM 0 HD1 TRP A 41 0.100 5.157 1.961 1.00 0.00 H new ATOM 0 HE1 TRP A 41 -1.047 6.259 -0.079 1.00 0.00 H new ATOM 0 HE3 TRP A 41 3.505 3.837 -1.615 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 -0.527 6.507 -2.833 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 3.109 4.547 -3.940 1.00 0.00 H new ATOM 0 HH2 TRP A 41 1.120 5.868 -4.538 1.00 0.00 H new ATOM 589 N GLN A 42 4.185 0.858 1.238 1.00 0.00 N ATOM 590 CA GLN A 42 5.346 0.095 1.679 1.00 0.00 C ATOM 591 C GLN A 42 6.498 0.234 0.689 1.00 0.00 C ATOM 592 O GLN A 42 6.345 -0.050 -0.500 1.00 0.00 O ATOM 593 CB GLN A 42 4.980 -1.380 1.849 1.00 0.00 C ATOM 594 CG GLN A 42 4.064 -1.647 3.033 1.00 0.00 C ATOM 595 CD GLN A 42 3.768 -3.122 3.221 1.00 0.00 C ATOM 596 OE1 GLN A 42 3.752 -3.891 2.259 1.00 0.00 O ATOM 597 NE2 GLN A 42 3.533 -3.525 4.464 1.00 0.00 N ATOM 0 H GLN A 42 4.012 0.820 0.234 1.00 0.00 H new ATOM 0 HA GLN A 42 5.667 0.495 2.641 1.00 0.00 H new ATOM 0 HB2 GLN A 42 4.495 -1.733 0.939 1.00 0.00 H new ATOM 0 HB3 GLN A 42 5.894 -1.961 1.969 1.00 0.00 H new ATOM 0 HG2 GLN A 42 4.525 -1.254 3.940 1.00 0.00 H new ATOM 0 HG3 GLN A 42 3.127 -1.107 2.892 1.00 0.00 H new ATOM 0 HE21 GLN A 42 3.557 -2.853 5.231 1.00 0.00 H new ATOM 0 HE22 GLN A 42 3.329 -4.507 4.652 1.00 0.00 H new ATOM 606 N HIS A 43 7.650 0.674 1.185 1.00 0.00 N ATOM 607 CA HIS A 43 8.827 0.851 0.343 1.00 0.00 C ATOM 608 C HIS A 43 9.006 -0.337 -0.598 1.00 0.00 C ATOM 609 O HIS A 43 8.584 -1.452 -0.293 1.00 0.00 O ATOM 610 CB HIS A 43 10.077 1.024 1.208 1.00 0.00 C ATOM 611 CG HIS A 43 10.091 2.299 1.992 1.00 0.00 C ATOM 612 ND1 HIS A 43 10.244 2.339 3.362 1.00 0.00 N ATOM 613 CD2 HIS A 43 9.972 3.587 1.590 1.00 0.00 C ATOM 614 CE1 HIS A 43 10.217 3.596 3.769 1.00 0.00 C ATOM 615 NE2 HIS A 43 10.053 4.373 2.714 1.00 0.00 N ATOM 0 H HIS A 43 7.793 0.914 2.166 1.00 0.00 H new ATOM 0 HA HIS A 43 8.682 1.749 -0.258 1.00 0.00 H new ATOM 0 HB2 HIS A 43 10.151 0.183 1.897 1.00 0.00 H new ATOM 0 HB3 HIS A 43 10.959 0.991 0.568 1.00 0.00 H new ATOM 0 HD1 HIS A 43 10.360 1.526 3.967 1.00 0.00 H new ATOM 0 HD2 HIS A 43 9.838 3.932 0.575 1.00 0.00 H new ATOM 0 HE1 HIS A 43 10.313 3.931 4.791 1.00 0.00 H new ATOM 623 N VAL A 44 9.633 -0.089 -1.743 1.00 0.00 N ATOM 624 CA VAL A 44 9.868 -1.138 -2.729 1.00 0.00 C ATOM 625 C VAL A 44 11.051 -2.012 -2.330 1.00 0.00 C ATOM 626 O VAL A 44 10.980 -3.238 -2.395 1.00 0.00 O ATOM 627 CB VAL A 44 10.128 -0.546 -4.127 1.00 0.00 C ATOM 628 CG1 VAL A 44 10.548 -1.637 -5.099 1.00 0.00 C ATOM 629 CG2 VAL A 44 8.895 0.186 -4.634 1.00 0.00 C ATOM 0 H VAL A 44 9.988 0.829 -2.011 1.00 0.00 H new ATOM 0 HA VAL A 44 8.965 -1.748 -2.764 1.00 0.00 H new ATOM 0 HB VAL A 44 10.943 0.174 -4.052 1.00 0.00 H new ATOM 0 HG11 VAL A 44 10.727 -1.200 -6.081 1.00 0.00 H new ATOM 0 HG12 VAL A 44 11.462 -2.112 -4.741 1.00 0.00 H new ATOM 0 HG13 VAL A 44 9.757 -2.383 -5.173 1.00 0.00 H new ATOM 0 HG21 VAL A 44 9.097 0.598 -5.623 1.00 0.00 H new ATOM 0 HG22 VAL A 44 8.058 -0.510 -4.695 1.00 0.00 H new ATOM 0 HG23 VAL A 44 8.645 0.995 -3.948 1.00 0.00 H new ATOM 639 N GLY A 45 12.141 -1.371 -1.916 1.00 0.00 N ATOM 640 CA GLY A 45 13.325 -2.106 -1.513 1.00 0.00 C ATOM 641 C GLY A 45 13.244 -2.595 -0.080 1.00 0.00 C ATOM 642 O GLY A 45 14.261 -2.707 0.604 1.00 0.00 O ATOM 0 H GLY A 45 12.224 -0.356 -1.853 1.00 0.00 H new ATOM 0 HA2 GLY A 45 13.463 -2.959 -2.177 1.00 0.00 H new ATOM 0 HA3 GLY A 45 14.201 -1.468 -1.627 1.00 0.00 H new ATOM 646 N CYS A 46 12.030 -2.884 0.377 1.00 0.00 N ATOM 647 CA CYS A 46 11.819 -3.361 1.738 1.00 0.00 C ATOM 648 C CYS A 46 11.077 -4.695 1.738 1.00 0.00 C ATOM 649 O CYS A 46 11.493 -5.649 2.395 1.00 0.00 O ATOM 650 CB CYS A 46 11.032 -2.328 2.546 1.00 0.00 C ATOM 651 SG CYS A 46 12.072 -1.084 3.376 1.00 0.00 S ATOM 0 H CYS A 46 11.177 -2.796 -0.176 1.00 0.00 H new ATOM 0 HA CYS A 46 12.795 -3.508 2.200 1.00 0.00 H new ATOM 0 HB2 CYS A 46 10.334 -1.818 1.882 1.00 0.00 H new ATOM 0 HB3 CYS A 46 10.436 -2.847 3.297 1.00 0.00 H new ATOM 0 HG CYS A 46 11.757 -1.026 4.636 1.00 0.00 H new ATOM 656 N VAL A 47 9.975 -4.753 0.996 1.00 0.00 N ATOM 657 CA VAL A 47 9.176 -5.970 0.909 1.00 0.00 C ATOM 658 C VAL A 47 9.403 -6.682 -0.420 1.00 0.00 C ATOM 659 O VAL A 47 9.389 -7.911 -0.486 1.00 0.00 O ATOM 660 CB VAL A 47 7.674 -5.667 1.067 1.00 0.00 C ATOM 661 CG1 VAL A 47 7.377 -5.154 2.468 1.00 0.00 C ATOM 662 CG2 VAL A 47 7.220 -4.665 0.016 1.00 0.00 C ATOM 0 H VAL A 47 9.616 -3.972 0.447 1.00 0.00 H new ATOM 0 HA VAL A 47 9.496 -6.619 1.725 1.00 0.00 H new ATOM 0 HB VAL A 47 7.117 -6.592 0.919 1.00 0.00 H new ATOM 0 HG11 VAL A 47 6.311 -4.945 2.561 1.00 0.00 H new ATOM 0 HG12 VAL A 47 7.664 -5.909 3.200 1.00 0.00 H new ATOM 0 HG13 VAL A 47 7.943 -4.240 2.648 1.00 0.00 H new ATOM 0 HG21 VAL A 47 6.156 -4.462 0.142 1.00 0.00 H new ATOM 0 HG22 VAL A 47 7.782 -3.738 0.130 1.00 0.00 H new ATOM 0 HG23 VAL A 47 7.396 -5.076 -0.978 1.00 0.00 H new ATOM 672 N ILE A 48 9.611 -5.902 -1.475 1.00 0.00 N ATOM 673 CA ILE A 48 9.842 -6.459 -2.802 1.00 0.00 C ATOM 674 C ILE A 48 11.303 -6.857 -2.984 1.00 0.00 C ATOM 675 O ILE A 48 12.206 -6.032 -2.839 1.00 0.00 O ATOM 676 CB ILE A 48 9.453 -5.459 -3.907 1.00 0.00 C ATOM 677 CG1 ILE A 48 8.046 -4.912 -3.658 1.00 0.00 C ATOM 678 CG2 ILE A 48 9.535 -6.123 -5.274 1.00 0.00 C ATOM 679 CD1 ILE A 48 6.949 -5.918 -3.933 1.00 0.00 C ATOM 0 H ILE A 48 9.624 -4.883 -1.437 1.00 0.00 H new ATOM 0 HA ILE A 48 9.213 -7.345 -2.887 1.00 0.00 H new ATOM 0 HB ILE A 48 10.155 -4.625 -3.886 1.00 0.00 H new ATOM 0 HG12 ILE A 48 7.972 -4.580 -2.622 1.00 0.00 H new ATOM 0 HG13 ILE A 48 7.889 -4.035 -4.286 1.00 0.00 H new ATOM 0 HG21 ILE A 48 9.257 -5.404 -6.045 1.00 0.00 H new ATOM 0 HG22 ILE A 48 10.554 -6.469 -5.450 1.00 0.00 H new ATOM 0 HG23 ILE A 48 8.853 -6.972 -5.307 1.00 0.00 H new ATOM 0 HD11 ILE A 48 5.979 -5.462 -3.735 1.00 0.00 H new ATOM 0 HD12 ILE A 48 6.997 -6.232 -4.976 1.00 0.00 H new ATOM 0 HD13 ILE A 48 7.080 -6.786 -3.286 1.00 0.00 H new ATOM 850 N LEU A 60 7.330 -3.672 -11.868 1.00 0.00 N ATOM 851 CA LEU A 60 6.581 -3.906 -10.638 1.00 0.00 C ATOM 852 C LEU A 60 5.262 -4.614 -10.930 1.00 0.00 C ATOM 853 O LEU A 60 4.679 -4.474 -12.005 1.00 0.00 O ATOM 854 CB LEU A 60 6.315 -2.582 -9.920 1.00 0.00 C ATOM 855 CG LEU A 60 7.550 -1.804 -9.466 1.00 0.00 C ATOM 856 CD1 LEU A 60 7.238 -0.319 -9.364 1.00 0.00 C ATOM 857 CD2 LEU A 60 8.056 -2.338 -8.133 1.00 0.00 C ATOM 0 HA LEU A 60 7.181 -4.548 -9.993 1.00 0.00 H new ATOM 0 HB2 LEU A 60 5.732 -1.943 -10.583 1.00 0.00 H new ATOM 0 HB3 LEU A 60 5.696 -2.784 -9.046 1.00 0.00 H new ATOM 0 HG LEU A 60 8.335 -1.939 -10.210 1.00 0.00 H new ATOM 0 HD11 LEU A 60 8.129 0.219 -9.039 1.00 0.00 H new ATOM 0 HD12 LEU A 60 6.924 0.055 -10.339 1.00 0.00 H new ATOM 0 HD13 LEU A 60 6.437 -0.164 -8.641 1.00 0.00 H new ATOM 0 HD21 LEU A 60 8.936 -1.773 -7.825 1.00 0.00 H new ATOM 0 HD22 LEU A 60 7.275 -2.234 -7.379 1.00 0.00 H new ATOM 0 HD23 LEU A 60 8.320 -3.390 -8.239 1.00 0.00 H new ATOM 869 N PRO A 61 4.779 -5.393 -9.951 1.00 0.00 N ATOM 870 CA PRO A 61 3.522 -6.136 -10.078 1.00 0.00 C ATOM 871 C PRO A 61 2.304 -5.218 -10.084 1.00 0.00 C ATOM 872 O PRO A 61 2.172 -4.342 -9.230 1.00 0.00 O ATOM 873 CB PRO A 61 3.511 -7.030 -8.836 1.00 0.00 C ATOM 874 CG PRO A 61 4.361 -6.312 -7.845 1.00 0.00 C ATOM 875 CD PRO A 61 5.421 -5.606 -8.643 1.00 0.00 C ATOM 0 HA PRO A 61 3.468 -6.687 -11.017 1.00 0.00 H new ATOM 0 HB2 PRO A 61 2.498 -7.172 -8.459 1.00 0.00 H new ATOM 0 HB3 PRO A 61 3.911 -8.020 -9.057 1.00 0.00 H new ATOM 0 HG2 PRO A 61 3.770 -5.602 -7.266 1.00 0.00 H new ATOM 0 HG3 PRO A 61 4.806 -7.009 -7.135 1.00 0.00 H new ATOM 0 HD2 PRO A 61 5.711 -4.663 -8.180 1.00 0.00 H new ATOM 0 HD3 PRO A 61 6.325 -6.209 -8.732 1.00 0.00 H new ATOM 883 N GLU A 62 1.416 -5.426 -11.052 1.00 0.00 N ATOM 884 CA GLU A 62 0.209 -4.617 -11.168 1.00 0.00 C ATOM 885 C GLU A 62 -0.470 -4.455 -9.811 1.00 0.00 C ATOM 886 O GLU A 62 -0.666 -3.339 -9.331 1.00 0.00 O ATOM 887 CB GLU A 62 -0.763 -5.250 -12.165 1.00 0.00 C ATOM 888 CG GLU A 62 -0.544 -4.798 -13.599 1.00 0.00 C ATOM 889 CD GLU A 62 -0.950 -3.354 -13.824 1.00 0.00 C ATOM 890 OE1 GLU A 62 -2.085 -2.991 -13.450 1.00 0.00 O ATOM 891 OE2 GLU A 62 -0.133 -2.587 -14.375 1.00 0.00 O ATOM 0 H GLU A 62 1.510 -6.148 -11.767 1.00 0.00 H new ATOM 0 HA GLU A 62 0.498 -3.630 -11.531 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -0.666 -6.335 -12.116 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -1.784 -5.008 -11.868 1.00 0.00 H new ATOM 0 HG2 GLU A 62 0.508 -4.920 -13.858 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -1.114 -5.441 -14.270 1.00 0.00 H new ATOM 898 N SER A 63 -0.828 -5.579 -9.197 1.00 0.00 N ATOM 899 CA SER A 63 -1.489 -5.563 -7.898 1.00 0.00 C ATOM 900 C SER A 63 -0.595 -6.179 -6.826 1.00 0.00 C ATOM 901 O SER A 63 0.019 -7.224 -7.039 1.00 0.00 O ATOM 902 CB SER A 63 -2.816 -6.322 -7.968 1.00 0.00 C ATOM 903 OG SER A 63 -3.624 -5.838 -9.027 1.00 0.00 O ATOM 0 H SER A 63 -0.671 -6.512 -9.579 1.00 0.00 H new ATOM 0 HA SER A 63 -1.685 -4.525 -7.631 1.00 0.00 H new ATOM 0 HB2 SER A 63 -2.623 -7.385 -8.110 1.00 0.00 H new ATOM 0 HB3 SER A 63 -3.349 -6.218 -7.023 1.00 0.00 H new ATOM 0 HG SER A 63 -4.465 -6.340 -9.052 1.00 0.00 H new ATOM 909 N PHE A 64 -0.527 -5.522 -5.672 1.00 0.00 N ATOM 910 CA PHE A 64 0.292 -6.003 -4.566 1.00 0.00 C ATOM 911 C PHE A 64 -0.444 -5.851 -3.238 1.00 0.00 C ATOM 912 O PHE A 64 -1.258 -4.943 -3.067 1.00 0.00 O ATOM 913 CB PHE A 64 1.618 -5.241 -4.517 1.00 0.00 C ATOM 914 CG PHE A 64 2.390 -5.463 -3.248 1.00 0.00 C ATOM 915 CD1 PHE A 64 2.108 -4.723 -2.111 1.00 0.00 C ATOM 916 CD2 PHE A 64 3.398 -6.412 -3.192 1.00 0.00 C ATOM 917 CE1 PHE A 64 2.817 -4.924 -0.943 1.00 0.00 C ATOM 918 CE2 PHE A 64 4.111 -6.618 -2.026 1.00 0.00 C ATOM 919 CZ PHE A 64 3.819 -5.874 -0.899 1.00 0.00 C ATOM 0 H PHE A 64 -1.029 -4.655 -5.479 1.00 0.00 H new ATOM 0 HA PHE A 64 0.495 -7.061 -4.730 1.00 0.00 H new ATOM 0 HB2 PHE A 64 2.233 -5.543 -5.365 1.00 0.00 H new ATOM 0 HB3 PHE A 64 1.420 -4.175 -4.631 1.00 0.00 H new ATOM 0 HD1 PHE A 64 1.324 -3.980 -2.138 1.00 0.00 H new ATOM 0 HD2 PHE A 64 3.629 -6.997 -4.070 1.00 0.00 H new ATOM 0 HE1 PHE A 64 2.588 -4.339 -0.065 1.00 0.00 H new ATOM 0 HE2 PHE A 64 4.895 -7.360 -1.996 1.00 0.00 H new ATOM 0 HZ PHE A 64 4.373 -6.035 0.014 1.00 0.00 H new ATOM 929 N TYR A 65 -0.153 -6.747 -2.302 1.00 0.00 N ATOM 930 CA TYR A 65 -0.789 -6.715 -0.990 1.00 0.00 C ATOM 931 C TYR A 65 0.256 -6.672 0.121 1.00 0.00 C ATOM 932 O TYR A 65 1.258 -7.387 0.075 1.00 0.00 O ATOM 933 CB TYR A 65 -1.693 -7.936 -0.808 1.00 0.00 C ATOM 934 CG TYR A 65 -3.025 -7.813 -1.513 1.00 0.00 C ATOM 935 CD1 TYR A 65 -3.936 -6.829 -1.150 1.00 0.00 C ATOM 936 CD2 TYR A 65 -3.372 -8.682 -2.540 1.00 0.00 C ATOM 937 CE1 TYR A 65 -5.155 -6.714 -1.791 1.00 0.00 C ATOM 938 CE2 TYR A 65 -4.588 -8.573 -3.187 1.00 0.00 C ATOM 939 CZ TYR A 65 -5.476 -7.587 -2.809 1.00 0.00 C ATOM 940 OH TYR A 65 -6.689 -7.476 -3.450 1.00 0.00 O ATOM 0 H TYR A 65 0.519 -7.504 -2.427 1.00 0.00 H new ATOM 0 HA TYR A 65 -1.395 -5.811 -0.930 1.00 0.00 H new ATOM 0 HB2 TYR A 65 -1.175 -8.820 -1.180 1.00 0.00 H new ATOM 0 HB3 TYR A 65 -1.868 -8.093 0.256 1.00 0.00 H new ATOM 0 HD1 TYR A 65 -3.688 -6.143 -0.354 1.00 0.00 H new ATOM 0 HD2 TYR A 65 -2.680 -9.456 -2.838 1.00 0.00 H new ATOM 0 HE1 TYR A 65 -5.853 -5.944 -1.496 1.00 0.00 H new ATOM 0 HE2 TYR A 65 -4.842 -9.256 -3.984 1.00 0.00 H new ATOM 0 HH TYR A 65 -6.757 -8.166 -4.142 1.00 0.00 H new ATOM 950 N CYS A 66 0.014 -5.829 1.119 1.00 0.00 N ATOM 951 CA CYS A 66 0.932 -5.691 2.244 1.00 0.00 C ATOM 952 C CYS A 66 1.061 -7.007 3.005 1.00 0.00 C ATOM 953 O CYS A 66 0.468 -8.016 2.625 1.00 0.00 O ATOM 954 CB CYS A 66 0.452 -4.588 3.188 1.00 0.00 C ATOM 955 SG CYS A 66 -1.078 -4.995 4.090 1.00 0.00 S ATOM 0 H CYS A 66 -0.810 -5.231 1.172 1.00 0.00 H new ATOM 0 HA CYS A 66 1.912 -5.422 1.850 1.00 0.00 H new ATOM 0 HB2 CYS A 66 1.240 -4.374 3.910 1.00 0.00 H new ATOM 0 HB3 CYS A 66 0.290 -3.677 2.612 1.00 0.00 H new ATOM 0 HG CYS A 66 -1.909 -3.999 4.006 1.00 0.00 H new ATOM 960 N GLU A 67 1.842 -6.988 4.081 1.00 0.00 N ATOM 961 CA GLU A 67 2.049 -8.180 4.895 1.00 0.00 C ATOM 962 C GLU A 67 0.828 -8.464 5.765 1.00 0.00 C ATOM 963 O GLU A 67 0.646 -9.580 6.252 1.00 0.00 O ATOM 964 CB GLU A 67 3.289 -8.013 5.776 1.00 0.00 C ATOM 965 CG GLU A 67 3.068 -7.102 6.972 1.00 0.00 C ATOM 966 CD GLU A 67 2.558 -7.850 8.189 1.00 0.00 C ATOM 967 OE1 GLU A 67 3.322 -8.661 8.751 1.00 0.00 O ATOM 968 OE2 GLU A 67 1.393 -7.622 8.578 1.00 0.00 O ATOM 0 H GLU A 67 2.341 -6.161 4.409 1.00 0.00 H new ATOM 0 HA GLU A 67 2.200 -9.026 4.224 1.00 0.00 H new ATOM 0 HB2 GLU A 67 3.607 -8.993 6.131 1.00 0.00 H new ATOM 0 HB3 GLU A 67 4.103 -7.613 5.171 1.00 0.00 H new ATOM 0 HG2 GLU A 67 4.005 -6.604 7.223 1.00 0.00 H new ATOM 0 HG3 GLU A 67 2.354 -6.323 6.704 1.00 0.00 H new ATOM 975 N ILE A 68 -0.004 -7.446 5.957 1.00 0.00 N ATOM 976 CA ILE A 68 -1.208 -7.585 6.767 1.00 0.00 C ATOM 977 C ILE A 68 -2.346 -8.201 5.960 1.00 0.00 C ATOM 978 O ILE A 68 -3.221 -8.870 6.510 1.00 0.00 O ATOM 979 CB ILE A 68 -1.668 -6.228 7.330 1.00 0.00 C ATOM 980 CG1 ILE A 68 -0.531 -5.561 8.106 1.00 0.00 C ATOM 981 CG2 ILE A 68 -2.889 -6.410 8.220 1.00 0.00 C ATOM 982 CD1 ILE A 68 -0.733 -4.077 8.319 1.00 0.00 C ATOM 0 H ILE A 68 0.134 -6.516 5.562 1.00 0.00 H new ATOM 0 HA ILE A 68 -0.955 -8.246 7.596 1.00 0.00 H new ATOM 0 HB ILE A 68 -1.943 -5.580 6.497 1.00 0.00 H new ATOM 0 HG12 ILE A 68 -0.429 -6.048 9.076 1.00 0.00 H new ATOM 0 HG13 ILE A 68 0.405 -5.719 7.570 1.00 0.00 H new ATOM 0 HG21 ILE A 68 -3.202 -5.442 8.610 1.00 0.00 H new ATOM 0 HG22 ILE A 68 -3.701 -6.847 7.639 1.00 0.00 H new ATOM 0 HG23 ILE A 68 -2.639 -7.072 9.049 1.00 0.00 H new ATOM 0 HD11 ILE A 68 0.112 -3.671 8.876 1.00 0.00 H new ATOM 0 HD12 ILE A 68 -0.805 -3.577 7.353 1.00 0.00 H new ATOM 0 HD13 ILE A 68 -1.652 -3.912 8.882 1.00 0.00 H new ATOM 994 N CYS A 69 -2.327 -7.972 4.651 1.00 0.00 N ATOM 995 CA CYS A 69 -3.355 -8.504 3.766 1.00 0.00 C ATOM 996 C CYS A 69 -3.024 -9.933 3.344 1.00 0.00 C ATOM 997 O CYS A 69 -3.877 -10.819 3.390 1.00 0.00 O ATOM 998 CB CYS A 69 -3.503 -7.616 2.529 1.00 0.00 C ATOM 999 SG CYS A 69 -4.601 -6.182 2.770 1.00 0.00 S ATOM 0 H CYS A 69 -1.610 -7.421 4.180 1.00 0.00 H new ATOM 0 HA CYS A 69 -4.298 -8.515 4.312 1.00 0.00 H new ATOM 0 HB2 CYS A 69 -2.517 -7.259 2.231 1.00 0.00 H new ATOM 0 HB3 CYS A 69 -3.886 -8.219 1.706 1.00 0.00 H new ATOM 0 HG CYS A 69 -4.197 -5.196 2.025 1.00 0.00 H new ATOM 1004 N ARG A 70 -1.778 -10.148 2.932 1.00 0.00 N ATOM 1005 CA ARG A 70 -1.334 -11.468 2.501 1.00 0.00 C ATOM 1006 C ARG A 70 -1.556 -12.502 3.600 1.00 0.00 C ATOM 1007 O ARG A 70 -1.984 -13.626 3.332 1.00 0.00 O ATOM 1008 CB ARG A 70 0.146 -11.429 2.113 1.00 0.00 C ATOM 1009 CG ARG A 70 1.081 -11.243 3.297 1.00 0.00 C ATOM 1010 CD ARG A 70 2.515 -11.020 2.845 1.00 0.00 C ATOM 1011 NE ARG A 70 3.460 -11.113 3.955 1.00 0.00 N ATOM 1012 CZ ARG A 70 4.714 -10.679 3.890 1.00 0.00 C ATOM 1013 NH1 ARG A 70 5.170 -10.124 2.776 1.00 0.00 N ATOM 1014 NH2 ARG A 70 5.513 -10.798 4.943 1.00 0.00 N ATOM 0 H ARG A 70 -1.059 -9.426 2.888 1.00 0.00 H new ATOM 0 HA ARG A 70 -1.924 -11.757 1.631 1.00 0.00 H new ATOM 0 HB2 ARG A 70 0.403 -12.356 1.600 1.00 0.00 H new ATOM 0 HB3 ARG A 70 0.306 -10.617 1.404 1.00 0.00 H new ATOM 0 HG2 ARG A 70 0.750 -10.393 3.893 1.00 0.00 H new ATOM 0 HG3 ARG A 70 1.034 -12.121 3.941 1.00 0.00 H new ATOM 0 HD2 ARG A 70 2.774 -11.757 2.085 1.00 0.00 H new ATOM 0 HD3 ARG A 70 2.599 -10.039 2.378 1.00 0.00 H new ATOM 0 HE ARG A 70 3.140 -11.534 4.827 1.00 0.00 H new ATOM 0 HH11 ARG A 70 4.558 -10.029 1.966 1.00 0.00 H new ATOM 0 HH12 ARG A 70 6.133 -9.792 2.729 1.00 0.00 H new ATOM 0 HH21 ARG A 70 5.164 -11.223 5.802 1.00 0.00 H new ATOM 0 HH22 ARG A 70 6.476 -10.465 4.893 1.00 0.00 H new ATOM 1028 N LEU A 71 -1.263 -12.116 4.837 1.00 0.00 N ATOM 1029 CA LEU A 71 -1.431 -13.011 5.977 1.00 0.00 C ATOM 1030 C LEU A 71 -2.904 -13.334 6.204 1.00 0.00 C ATOM 1031 O LEU A 71 -3.256 -14.454 6.577 1.00 0.00 O ATOM 1032 CB LEU A 71 -0.836 -12.379 7.237 1.00 0.00 C ATOM 1033 CG LEU A 71 -1.788 -11.524 8.074 1.00 0.00 C ATOM 1034 CD1 LEU A 71 -2.700 -12.407 8.912 1.00 0.00 C ATOM 1035 CD2 LEU A 71 -1.006 -10.568 8.961 1.00 0.00 C ATOM 0 H LEU A 71 -0.908 -11.190 5.076 1.00 0.00 H new ATOM 0 HA LEU A 71 -0.904 -13.940 5.759 1.00 0.00 H new ATOM 0 HB2 LEU A 71 -0.445 -13.176 7.869 1.00 0.00 H new ATOM 0 HB3 LEU A 71 0.012 -11.761 6.943 1.00 0.00 H new ATOM 0 HG LEU A 71 -2.407 -10.935 7.398 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -3.371 -11.782 9.501 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -3.286 -13.051 8.256 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -2.097 -13.022 9.580 1.00 0.00 H new ATOM 0 HD21 LEU A 71 -1.700 -9.968 9.549 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -0.361 -11.138 9.630 1.00 0.00 H new ATOM 0 HD23 LEU A 71 -0.395 -9.912 8.340 1.00 0.00 H new ATOM 1047 N THR A 72 -3.764 -12.346 5.974 1.00 0.00 N ATOM 1048 CA THR A 72 -5.199 -12.525 6.152 1.00 0.00 C ATOM 1049 C THR A 72 -5.825 -13.195 4.934 1.00 0.00 C ATOM 1050 O THR A 72 -6.873 -12.769 4.450 1.00 0.00 O ATOM 1051 CB THR A 72 -5.906 -11.180 6.404 1.00 0.00 C ATOM 1052 OG1 THR A 72 -5.513 -10.226 5.410 1.00 0.00 O ATOM 1053 CG2 THR A 72 -5.573 -10.643 7.788 1.00 0.00 C ATOM 0 H THR A 72 -3.491 -11.413 5.664 1.00 0.00 H new ATOM 0 HA THR A 72 -5.332 -13.166 7.024 1.00 0.00 H new ATOM 0 HB THR A 72 -6.982 -11.345 6.345 1.00 0.00 H new ATOM 0 HG1 THR A 72 -5.031 -10.684 4.690 1.00 0.00 H new ATOM 0 HG21 THR A 72 -6.084 -9.693 7.942 1.00 0.00 H new ATOM 0 HG22 THR A 72 -5.900 -11.357 8.544 1.00 0.00 H new ATOM 0 HG23 THR A 72 -4.496 -10.494 7.871 1.00 0.00 H new