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 -22:sc= -0.241 USER MOD Set 1.2: A 38 CYS SG : rot 149:sc= -0.153 USER MOD Set 1.3: A 66 CYS SG : rot -131:sc= 0.254 USER MOD Set 1.4: A 69 CYS SG : rot 144:sc= 0.469 USER MOD Set 2.1: A 19 CYS SG : rot 164:sc= 0.377 USER MOD Set 2.2: A 21 CYS SG : rot -85:sc= 0.664 USER MOD Set 2.3: A 27 THR OG1 : rot 180:sc= 0 USER MOD Set 2.4: A 43 HIS : no HE2:sc= -0.299 K(o=-0.4,f=-2.3) USER MOD Set 2.5: A 46 CYS SG : rot -152:sc= -1.14 USER MOD Single : A 16 LYS NZ :NH3+ -126:sc= -1.66! (180deg=-5.16!) USER MOD Single : A 23 ASN : amide:sc= -9.06! C(o=-9.1!,f=-4!) USER MOD Single : A 24 SER OG : rot -53:sc= 0.749 USER MOD Single : A 29 SER OG : rot 180:sc= -0.368 USER MOD Single : A 30 MET CE :methyl -147:sc= -0.191 (180deg=-2.32!) USER MOD Single : A 32 GLN : amide:sc= -0.169 X(o=-0.17,f=0) USER MOD Single : A 39 HIS : no HD1:sc= -3.01 X(o=-3,f=-3.1!) USER MOD Single : A 42 GLN : amide:sc= -3.08! C(o=-3.1!,f=-3.3!) 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 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 192 N LYS A 16 0.063 6.247 4.378 1.00 0.00 N ATOM 193 CA LYS A 16 0.205 5.595 5.674 1.00 0.00 C ATOM 194 C LYS A 16 1.668 5.270 5.962 1.00 0.00 C ATOM 195 O LYS A 16 2.234 5.734 6.952 1.00 0.00 O ATOM 196 CB LYS A 16 -0.631 4.314 5.719 1.00 0.00 C ATOM 197 CG LYS A 16 -0.392 3.474 6.961 1.00 0.00 C ATOM 198 CD LYS A 16 -1.360 3.837 8.075 1.00 0.00 C ATOM 199 CE LYS A 16 -0.812 4.953 8.949 1.00 0.00 C ATOM 200 NZ LYS A 16 -1.226 6.297 8.458 1.00 0.00 N ATOM 0 HA LYS A 16 -0.154 6.283 6.440 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.687 4.578 5.667 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.408 3.714 4.837 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.500 2.418 6.713 1.00 0.00 H new ATOM 0 HG3 LYS A 16 0.632 3.617 7.307 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.313 4.146 7.644 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -1.557 2.957 8.688 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -1.161 4.817 9.973 1.00 0.00 H new ATOM 0 HE3 LYS A 16 0.276 4.894 8.973 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -0.384 6.892 8.324 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -1.726 6.197 7.552 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -1.857 6.742 9.155 1.00 0.00 H new ATOM 214 N VAL A 17 2.274 4.471 5.090 1.00 0.00 N ATOM 215 CA VAL A 17 3.672 4.086 5.249 1.00 0.00 C ATOM 216 C VAL A 17 3.837 3.069 6.373 1.00 0.00 C ATOM 217 O VAL A 17 4.720 3.202 7.220 1.00 0.00 O ATOM 218 CB VAL A 17 4.560 5.309 5.544 1.00 0.00 C ATOM 219 CG1 VAL A 17 6.019 4.992 5.252 1.00 0.00 C ATOM 220 CG2 VAL A 17 4.096 6.512 4.737 1.00 0.00 C ATOM 0 H VAL A 17 1.819 4.077 4.266 1.00 0.00 H new ATOM 0 HA VAL A 17 3.986 3.637 4.307 1.00 0.00 H new ATOM 0 HB VAL A 17 4.470 5.554 6.602 1.00 0.00 H new ATOM 0 HG11 VAL A 17 6.632 5.868 5.466 1.00 0.00 H new ATOM 0 HG12 VAL A 17 6.343 4.161 5.878 1.00 0.00 H new ATOM 0 HG13 VAL A 17 6.129 4.720 4.202 1.00 0.00 H new ATOM 0 HG21 VAL A 17 4.735 7.367 4.958 1.00 0.00 H new ATOM 0 HG22 VAL A 17 4.154 6.281 3.673 1.00 0.00 H new ATOM 0 HG23 VAL A 17 3.066 6.751 5.000 1.00 0.00 H new ATOM 230 N ARG A 18 2.981 2.052 6.373 1.00 0.00 N ATOM 231 CA ARG A 18 3.032 1.011 7.393 1.00 0.00 C ATOM 232 C ARG A 18 4.051 -0.063 7.024 1.00 0.00 C ATOM 233 O ARG A 18 3.818 -1.253 7.233 1.00 0.00 O ATOM 234 CB ARG A 18 1.651 0.378 7.575 1.00 0.00 C ATOM 235 CG ARG A 18 0.830 1.017 8.683 1.00 0.00 C ATOM 236 CD ARG A 18 -0.595 0.486 8.696 1.00 0.00 C ATOM 237 NE ARG A 18 -1.199 0.572 10.023 1.00 0.00 N ATOM 238 CZ ARG A 18 -2.201 -0.201 10.426 1.00 0.00 C ATOM 239 NH1 ARG A 18 -2.708 -1.115 9.609 1.00 0.00 N ATOM 240 NH2 ARG A 18 -2.697 -0.063 11.649 1.00 0.00 N ATOM 0 H ARG A 18 2.244 1.927 5.679 1.00 0.00 H new ATOM 0 HA ARG A 18 3.340 1.472 8.332 1.00 0.00 H new ATOM 0 HB2 ARG A 18 1.100 0.452 6.637 1.00 0.00 H new ATOM 0 HB3 ARG A 18 1.773 -0.684 7.790 1.00 0.00 H new ATOM 0 HG2 ARG A 18 1.301 0.821 9.646 1.00 0.00 H new ATOM 0 HG3 ARG A 18 0.815 2.099 8.549 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -1.199 1.051 7.986 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -0.598 -0.552 8.363 1.00 0.00 H new ATOM 0 HE ARG A 18 -0.831 1.264 10.676 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -2.328 -1.225 8.669 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -3.478 -1.707 9.921 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -2.309 0.637 12.281 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -3.467 -0.657 11.957 1.00 0.00 H new ATOM 254 N CYS A 19 5.182 0.366 6.474 1.00 0.00 N ATOM 255 CA CYS A 19 6.237 -0.557 6.074 1.00 0.00 C ATOM 256 C CYS A 19 6.677 -1.422 7.251 1.00 0.00 C ATOM 257 O CYS A 19 6.369 -1.123 8.405 1.00 0.00 O ATOM 258 CB CYS A 19 7.436 0.215 5.518 1.00 0.00 C ATOM 259 SG CYS A 19 8.432 -0.724 4.317 1.00 0.00 S ATOM 0 H CYS A 19 5.391 1.348 6.295 1.00 0.00 H new ATOM 0 HA CYS A 19 5.840 -1.208 5.295 1.00 0.00 H new ATOM 0 HB2 CYS A 19 7.078 1.128 5.042 1.00 0.00 H new ATOM 0 HB3 CYS A 19 8.076 0.518 6.347 1.00 0.00 H new ATOM 0 HG CYS A 19 9.192 0.093 3.650 1.00 0.00 H new ATOM 264 N VAL A 20 7.400 -2.497 6.951 1.00 0.00 N ATOM 265 CA VAL A 20 7.884 -3.405 7.984 1.00 0.00 C ATOM 266 C VAL A 20 9.147 -2.864 8.644 1.00 0.00 C ATOM 267 O VAL A 20 9.271 -2.868 9.869 1.00 0.00 O ATOM 268 CB VAL A 20 8.177 -4.804 7.408 1.00 0.00 C ATOM 269 CG1 VAL A 20 6.906 -5.433 6.859 1.00 0.00 C ATOM 270 CG2 VAL A 20 9.250 -4.722 6.332 1.00 0.00 C ATOM 0 H VAL A 20 7.663 -2.760 6.001 1.00 0.00 H new ATOM 0 HA VAL A 20 7.094 -3.485 8.731 1.00 0.00 H new ATOM 0 HB VAL A 20 8.549 -5.439 8.212 1.00 0.00 H new ATOM 0 HG11 VAL A 20 7.133 -6.420 6.457 1.00 0.00 H new ATOM 0 HG12 VAL A 20 6.172 -5.527 7.659 1.00 0.00 H new ATOM 0 HG13 VAL A 20 6.501 -4.803 6.067 1.00 0.00 H new ATOM 0 HG21 VAL A 20 9.445 -5.719 5.936 1.00 0.00 H new ATOM 0 HG22 VAL A 20 8.909 -4.072 5.527 1.00 0.00 H new ATOM 0 HG23 VAL A 20 10.166 -4.317 6.762 1.00 0.00 H new ATOM 280 N CYS A 21 10.084 -2.399 7.824 1.00 0.00 N ATOM 281 CA CYS A 21 11.339 -1.853 8.327 1.00 0.00 C ATOM 282 C CYS A 21 11.115 -1.081 9.624 1.00 0.00 C ATOM 283 O CYS A 21 11.976 -1.061 10.502 1.00 0.00 O ATOM 284 CB CYS A 21 11.977 -0.939 7.279 1.00 0.00 C ATOM 285 SG CYS A 21 10.951 0.493 6.817 1.00 0.00 S ATOM 0 H CYS A 21 9.998 -2.389 6.808 1.00 0.00 H new ATOM 0 HA CYS A 21 12.013 -2.685 8.532 1.00 0.00 H new ATOM 0 HB2 CYS A 21 12.933 -0.580 7.660 1.00 0.00 H new ATOM 0 HB3 CYS A 21 12.190 -1.524 6.384 1.00 0.00 H new ATOM 0 HG CYS A 21 10.114 0.145 5.885 1.00 0.00 H new ATOM 290 N GLY A 22 9.952 -0.446 9.735 1.00 0.00 N ATOM 291 CA GLY A 22 9.636 0.318 10.928 1.00 0.00 C ATOM 292 C GLY A 22 9.625 1.813 10.672 1.00 0.00 C ATOM 293 O GLY A 22 9.008 2.572 11.417 1.00 0.00 O ATOM 0 H GLY A 22 9.224 -0.447 9.021 1.00 0.00 H new ATOM 0 HA2 GLY A 22 8.661 0.010 11.306 1.00 0.00 H new ATOM 0 HA3 GLY A 22 10.365 0.091 11.705 1.00 0.00 H new ATOM 297 N ASN A 23 10.313 2.236 9.616 1.00 0.00 N ATOM 298 CA ASN A 23 10.382 3.650 9.266 1.00 0.00 C ATOM 299 C ASN A 23 9.084 4.112 8.610 1.00 0.00 C ATOM 300 O ASN A 23 8.506 3.402 7.788 1.00 0.00 O ATOM 301 CB ASN A 23 11.561 3.906 8.326 1.00 0.00 C ATOM 302 CG ASN A 23 12.119 5.310 8.467 1.00 0.00 C ATOM 303 OD1 ASN A 23 13.325 5.497 8.628 1.00 0.00 O ATOM 304 ND2 ASN A 23 11.240 6.304 8.409 1.00 0.00 N ATOM 0 H ASN A 23 10.830 1.620 8.988 1.00 0.00 H new ATOM 0 HA ASN A 23 10.527 4.220 10.184 1.00 0.00 H new ATOM 0 HB2 ASN A 23 12.350 3.182 8.531 1.00 0.00 H new ATOM 0 HB3 ASN A 23 11.242 3.746 7.296 1.00 0.00 H new ATOM 0 HD21 ASN A 23 11.556 7.270 8.499 1.00 0.00 H new ATOM 0 HD22 ASN A 23 10.249 6.102 8.274 1.00 0.00 H new ATOM 311 N SER A 24 8.633 5.306 8.980 1.00 0.00 N ATOM 312 CA SER A 24 7.402 5.862 8.431 1.00 0.00 C ATOM 313 C SER A 24 7.704 7.030 7.497 1.00 0.00 C ATOM 314 O SER A 24 6.993 8.037 7.493 1.00 0.00 O ATOM 315 CB SER A 24 6.477 6.322 9.559 1.00 0.00 C ATOM 316 OG SER A 24 5.239 6.785 9.047 1.00 0.00 O ATOM 0 H SER A 24 9.102 5.907 9.658 1.00 0.00 H new ATOM 0 HA SER A 24 6.903 5.080 7.858 1.00 0.00 H new ATOM 0 HB2 SER A 24 6.303 5.497 10.250 1.00 0.00 H new ATOM 0 HB3 SER A 24 6.959 7.117 10.127 1.00 0.00 H new ATOM 0 HG SER A 24 5.403 7.463 8.359 1.00 0.00 H new ATOM 322 N LEU A 25 8.762 6.890 6.706 1.00 0.00 N ATOM 323 CA LEU A 25 9.159 7.932 5.767 1.00 0.00 C ATOM 324 C LEU A 25 8.638 7.630 4.365 1.00 0.00 C ATOM 325 O LEU A 25 8.117 6.545 4.108 1.00 0.00 O ATOM 326 CB LEU A 25 10.682 8.068 5.739 1.00 0.00 C ATOM 327 CG LEU A 25 11.435 7.017 4.922 1.00 0.00 C ATOM 328 CD1 LEU A 25 11.596 7.476 3.481 1.00 0.00 C ATOM 329 CD2 LEU A 25 12.792 6.728 5.547 1.00 0.00 C ATOM 0 H LEU A 25 9.361 6.064 6.697 1.00 0.00 H new ATOM 0 HA LEU A 25 8.723 8.873 6.102 1.00 0.00 H new ATOM 0 HB2 LEU A 25 10.932 9.053 5.345 1.00 0.00 H new ATOM 0 HB3 LEU A 25 11.049 8.033 6.765 1.00 0.00 H new ATOM 0 HG LEU A 25 10.852 6.096 4.925 1.00 0.00 H new ATOM 0 HD11 LEU A 25 12.134 6.716 2.915 1.00 0.00 H new ATOM 0 HD12 LEU A 25 10.613 7.631 3.037 1.00 0.00 H new ATOM 0 HD13 LEU A 25 12.157 8.410 3.457 1.00 0.00 H new ATOM 0 HD21 LEU A 25 13.314 5.978 4.953 1.00 0.00 H new ATOM 0 HD22 LEU A 25 13.382 7.644 5.575 1.00 0.00 H new ATOM 0 HD23 LEU A 25 12.653 6.355 6.562 1.00 0.00 H new ATOM 341 N GLU A 26 8.786 8.595 3.463 1.00 0.00 N ATOM 342 CA GLU A 26 8.331 8.430 2.088 1.00 0.00 C ATOM 343 C GLU A 26 9.447 8.764 1.102 1.00 0.00 C ATOM 344 O GLU A 26 10.296 9.615 1.371 1.00 0.00 O ATOM 345 CB GLU A 26 7.115 9.319 1.818 1.00 0.00 C ATOM 346 CG GLU A 26 5.988 9.128 2.819 1.00 0.00 C ATOM 347 CD GLU A 26 5.092 10.346 2.928 1.00 0.00 C ATOM 348 OE1 GLU A 26 5.550 11.454 2.580 1.00 0.00 O ATOM 349 OE2 GLU A 26 3.931 10.191 3.363 1.00 0.00 O ATOM 0 H GLU A 26 9.217 9.498 3.660 1.00 0.00 H new ATOM 0 HA GLU A 26 8.047 7.387 1.950 1.00 0.00 H new ATOM 0 HB2 GLU A 26 7.428 10.363 1.831 1.00 0.00 H new ATOM 0 HB3 GLU A 26 6.739 9.112 0.816 1.00 0.00 H new ATOM 0 HG2 GLU A 26 5.389 8.266 2.526 1.00 0.00 H new ATOM 0 HG3 GLU A 26 6.411 8.904 3.798 1.00 0.00 H new ATOM 356 N THR A 27 9.441 8.087 -0.042 1.00 0.00 N ATOM 357 CA THR A 27 10.452 8.309 -1.068 1.00 0.00 C ATOM 358 C THR A 27 9.837 8.280 -2.462 1.00 0.00 C ATOM 359 O THR A 27 8.626 8.118 -2.613 1.00 0.00 O ATOM 360 CB THR A 27 11.572 7.254 -0.990 1.00 0.00 C ATOM 361 OG1 THR A 27 11.023 5.943 -1.166 1.00 0.00 O ATOM 362 CG2 THR A 27 12.297 7.331 0.345 1.00 0.00 C ATOM 0 H THR A 27 8.746 7.380 -0.281 1.00 0.00 H new ATOM 0 HA THR A 27 10.878 9.295 -0.884 1.00 0.00 H new ATOM 0 HB THR A 27 12.288 7.457 -1.786 1.00 0.00 H new ATOM 0 HG1 THR A 27 11.741 5.278 -1.117 1.00 0.00 H new ATOM 0 HG21 THR A 27 13.083 6.577 0.376 1.00 0.00 H new ATOM 0 HG22 THR A 27 12.739 8.320 0.463 1.00 0.00 H new ATOM 0 HG23 THR A 27 11.589 7.151 1.154 1.00 0.00 H new ATOM 370 N ASP A 28 10.679 8.438 -3.478 1.00 0.00 N ATOM 371 CA ASP A 28 10.218 8.428 -4.861 1.00 0.00 C ATOM 372 C ASP A 28 10.074 6.999 -5.376 1.00 0.00 C ATOM 373 O ASP A 28 10.391 6.709 -6.529 1.00 0.00 O ATOM 374 CB ASP A 28 11.187 9.208 -5.750 1.00 0.00 C ATOM 375 CG ASP A 28 11.700 10.468 -5.081 1.00 0.00 C ATOM 376 OD1 ASP A 28 12.473 10.349 -4.107 1.00 0.00 O ATOM 377 OD2 ASP A 28 11.328 11.572 -5.530 1.00 0.00 O ATOM 0 H ASP A 28 11.684 8.574 -3.369 1.00 0.00 H new ATOM 0 HA ASP A 28 9.240 8.908 -4.895 1.00 0.00 H new ATOM 0 HB2 ASP A 28 12.031 8.569 -6.011 1.00 0.00 H new ATOM 0 HB3 ASP A 28 10.688 9.473 -6.682 1.00 0.00 H new ATOM 382 N SER A 29 9.595 6.110 -4.512 1.00 0.00 N ATOM 383 CA SER A 29 9.414 4.710 -4.877 1.00 0.00 C ATOM 384 C SER A 29 8.739 3.936 -3.749 1.00 0.00 C ATOM 385 O SER A 29 9.345 3.677 -2.710 1.00 0.00 O ATOM 386 CB SER A 29 10.762 4.070 -5.214 1.00 0.00 C ATOM 387 OG SER A 29 10.613 3.044 -6.180 1.00 0.00 O ATOM 0 H SER A 29 9.325 6.334 -3.554 1.00 0.00 H new ATOM 0 HA SER A 29 8.771 4.671 -5.756 1.00 0.00 H new ATOM 0 HB2 SER A 29 11.445 4.831 -5.590 1.00 0.00 H new ATOM 0 HB3 SER A 29 11.209 3.659 -4.309 1.00 0.00 H new ATOM 0 HG SER A 29 11.489 2.652 -6.379 1.00 0.00 H new ATOM 393 N MET A 30 7.479 3.571 -3.961 1.00 0.00 N ATOM 394 CA MET A 30 6.721 2.826 -2.963 1.00 0.00 C ATOM 395 C MET A 30 5.557 2.081 -3.608 1.00 0.00 C ATOM 396 O MET A 30 5.098 2.446 -4.691 1.00 0.00 O ATOM 397 CB MET A 30 6.198 3.771 -1.879 1.00 0.00 C ATOM 398 CG MET A 30 7.300 4.489 -1.116 1.00 0.00 C ATOM 399 SD MET A 30 6.657 5.604 0.147 1.00 0.00 S ATOM 400 CE MET A 30 6.331 4.452 1.480 1.00 0.00 C ATOM 0 H MET A 30 6.961 3.779 -4.815 1.00 0.00 H new ATOM 0 HA MET A 30 7.389 2.095 -2.507 1.00 0.00 H new ATOM 0 HB2 MET A 30 5.544 4.512 -2.339 1.00 0.00 H new ATOM 0 HB3 MET A 30 5.591 3.202 -1.175 1.00 0.00 H new ATOM 0 HG2 MET A 30 7.951 3.752 -0.647 1.00 0.00 H new ATOM 0 HG3 MET A 30 7.913 5.055 -1.817 1.00 0.00 H new ATOM 0 HE1 MET A 30 5.463 4.788 2.047 1.00 0.00 H new ATOM 0 HE2 MET A 30 6.133 3.463 1.066 1.00 0.00 H new ATOM 0 HE3 MET A 30 7.198 4.403 2.139 1.00 0.00 H new ATOM 410 N ILE A 31 5.083 1.036 -2.937 1.00 0.00 N ATOM 411 CA ILE A 31 3.973 0.241 -3.446 1.00 0.00 C ATOM 412 C ILE A 31 2.754 0.355 -2.536 1.00 0.00 C ATOM 413 O ILE A 31 2.868 0.256 -1.315 1.00 0.00 O ATOM 414 CB ILE A 31 4.360 -1.243 -3.584 1.00 0.00 C ATOM 415 CG1 ILE A 31 4.859 -1.789 -2.245 1.00 0.00 C ATOM 416 CG2 ILE A 31 5.420 -1.415 -4.662 1.00 0.00 C ATOM 417 CD1 ILE A 31 5.361 -3.214 -2.324 1.00 0.00 C ATOM 0 H ILE A 31 5.451 0.721 -2.039 1.00 0.00 H new ATOM 0 HA ILE A 31 3.727 0.636 -4.431 1.00 0.00 H new ATOM 0 HB ILE A 31 3.476 -1.809 -3.878 1.00 0.00 H new ATOM 0 HG12 ILE A 31 5.661 -1.149 -1.877 1.00 0.00 H new ATOM 0 HG13 ILE A 31 4.050 -1.737 -1.516 1.00 0.00 H new ATOM 0 HG21 ILE A 31 5.684 -2.469 -4.748 1.00 0.00 H new ATOM 0 HG22 ILE A 31 5.030 -1.059 -5.616 1.00 0.00 H new ATOM 0 HG23 ILE A 31 6.307 -0.840 -4.395 1.00 0.00 H new ATOM 0 HD11 ILE A 31 5.699 -3.536 -1.339 1.00 0.00 H new ATOM 0 HD12 ILE A 31 4.555 -3.865 -2.662 1.00 0.00 H new ATOM 0 HD13 ILE A 31 6.191 -3.269 -3.028 1.00 0.00 H new ATOM 429 N GLN A 32 1.588 0.560 -3.141 1.00 0.00 N ATOM 430 CA GLN A 32 0.348 0.686 -2.386 1.00 0.00 C ATOM 431 C GLN A 32 -0.441 -0.620 -2.413 1.00 0.00 C ATOM 432 O GLN A 32 -0.687 -1.186 -3.478 1.00 0.00 O ATOM 433 CB GLN A 32 -0.506 1.823 -2.950 1.00 0.00 C ATOM 434 CG GLN A 32 -1.766 2.096 -2.145 1.00 0.00 C ATOM 435 CD GLN A 32 -2.356 3.462 -2.430 1.00 0.00 C ATOM 436 OE1 GLN A 32 -2.549 3.838 -3.587 1.00 0.00 O ATOM 437 NE2 GLN A 32 -2.648 4.214 -1.375 1.00 0.00 N ATOM 0 H GLN A 32 1.477 0.642 -4.152 1.00 0.00 H new ATOM 0 HA GLN A 32 0.605 0.914 -1.351 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.094 2.732 -2.989 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.785 1.582 -3.976 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -2.508 1.330 -2.369 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.538 2.018 -1.082 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.472 3.863 -0.434 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -3.049 5.143 -1.506 1.00 0.00 H new ATOM 446 N CYS A 33 -0.833 -1.093 -1.235 1.00 0.00 N ATOM 447 CA CYS A 33 -1.593 -2.332 -1.123 1.00 0.00 C ATOM 448 C CYS A 33 -2.842 -2.285 -1.998 1.00 0.00 C ATOM 449 O CYS A 33 -3.551 -1.280 -2.032 1.00 0.00 O ATOM 450 CB CYS A 33 -1.987 -2.583 0.334 1.00 0.00 C ATOM 451 SG CYS A 33 -2.450 -4.308 0.692 1.00 0.00 S ATOM 0 H CYS A 33 -0.637 -0.637 -0.344 1.00 0.00 H new ATOM 0 HA CYS A 33 -0.960 -3.150 -1.468 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.154 -2.300 0.978 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -2.823 -1.933 0.590 1.00 0.00 H new ATOM 0 HG CYS A 33 -2.814 -4.897 -0.408 1.00 0.00 H new ATOM 456 N GLU A 34 -3.105 -3.381 -2.704 1.00 0.00 N ATOM 457 CA GLU A 34 -4.268 -3.464 -3.580 1.00 0.00 C ATOM 458 C GLU A 34 -5.544 -3.104 -2.825 1.00 0.00 C ATOM 459 O GLU A 34 -6.345 -2.293 -3.289 1.00 0.00 O ATOM 460 CB GLU A 34 -4.390 -4.870 -4.170 1.00 0.00 C ATOM 461 CG GLU A 34 -5.054 -4.902 -5.536 1.00 0.00 C ATOM 462 CD GLU A 34 -6.425 -4.253 -5.534 1.00 0.00 C ATOM 463 OE1 GLU A 34 -6.499 -3.025 -5.748 1.00 0.00 O ATOM 464 OE2 GLU A 34 -7.422 -4.973 -5.317 1.00 0.00 O ATOM 0 H GLU A 34 -2.529 -4.223 -2.686 1.00 0.00 H new ATOM 0 HA GLU A 34 -4.132 -2.748 -4.391 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -3.396 -5.309 -4.249 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -4.961 -5.495 -3.483 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -4.416 -4.392 -6.258 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -5.146 -5.936 -5.867 1.00 0.00 H new ATOM 471 N ASP A 35 -5.726 -3.715 -1.659 1.00 0.00 N ATOM 472 CA ASP A 35 -6.904 -3.459 -0.838 1.00 0.00 C ATOM 473 C ASP A 35 -7.203 -1.965 -0.765 1.00 0.00 C ATOM 474 O ASP A 35 -6.303 -1.132 -0.653 1.00 0.00 O ATOM 475 CB ASP A 35 -6.703 -4.021 0.570 1.00 0.00 C ATOM 476 CG ASP A 35 -7.980 -4.591 1.155 1.00 0.00 C ATOM 477 OD1 ASP A 35 -8.682 -5.334 0.437 1.00 0.00 O ATOM 478 OD2 ASP A 35 -8.278 -4.294 2.330 1.00 0.00 O ATOM 0 H ASP A 35 -5.073 -4.391 -1.261 1.00 0.00 H new ATOM 0 HA ASP A 35 -7.754 -3.958 -1.302 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -5.941 -4.800 0.542 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -6.329 -3.232 1.223 1.00 0.00 H new ATOM 483 N PRO A 36 -8.496 -1.615 -0.831 1.00 0.00 N ATOM 484 CA PRO A 36 -8.942 -0.220 -0.775 1.00 0.00 C ATOM 485 C PRO A 36 -8.745 0.397 0.605 1.00 0.00 C ATOM 486 O PRO A 36 -8.144 1.462 0.739 1.00 0.00 O ATOM 487 CB PRO A 36 -10.433 -0.311 -1.112 1.00 0.00 C ATOM 488 CG PRO A 36 -10.827 -1.692 -0.716 1.00 0.00 C ATOM 489 CD PRO A 36 -9.622 -2.555 -0.966 1.00 0.00 C ATOM 0 HA PRO A 36 -8.375 0.417 -1.454 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -11.009 0.437 -0.566 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -10.610 -0.138 -2.173 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -11.122 -1.728 0.333 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -11.681 -2.036 -1.299 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -9.554 -3.370 -0.245 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -9.651 -3.008 -1.957 1.00 0.00 H new ATOM 497 N ARG A 37 -9.255 -0.280 1.629 1.00 0.00 N ATOM 498 CA ARG A 37 -9.136 0.203 2.999 1.00 0.00 C ATOM 499 C ARG A 37 -7.672 0.272 3.425 1.00 0.00 C ATOM 500 O ARG A 37 -7.200 1.306 3.899 1.00 0.00 O ATOM 501 CB ARG A 37 -9.913 -0.707 3.953 1.00 0.00 C ATOM 502 CG ARG A 37 -9.456 -2.156 3.920 1.00 0.00 C ATOM 503 CD ARG A 37 -10.489 -3.080 4.545 1.00 0.00 C ATOM 504 NE ARG A 37 -10.039 -4.469 4.567 1.00 0.00 N ATOM 505 CZ ARG A 37 -10.818 -5.489 4.912 1.00 0.00 C ATOM 506 NH1 ARG A 37 -12.079 -5.275 5.263 1.00 0.00 N ATOM 507 NH2 ARG A 37 -10.335 -6.725 4.908 1.00 0.00 N ATOM 0 H ARG A 37 -9.754 -1.164 1.535 1.00 0.00 H new ATOM 0 HA ARG A 37 -9.558 1.207 3.042 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -9.811 -0.326 4.969 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -10.973 -0.663 3.701 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -9.273 -2.458 2.889 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -8.510 -2.253 4.453 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -10.701 -2.751 5.563 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -11.423 -3.010 3.987 1.00 0.00 H new ATOM 0 HE ARG A 37 -9.074 -4.667 4.303 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -12.453 -4.326 5.269 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -12.675 -6.059 5.527 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -9.365 -6.893 4.640 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -10.934 -7.507 5.173 1.00 0.00 H new ATOM 521 N CYS A 38 -6.958 -0.836 3.254 1.00 0.00 N ATOM 522 CA CYS A 38 -5.549 -0.903 3.621 1.00 0.00 C ATOM 523 C CYS A 38 -4.762 0.228 2.965 1.00 0.00 C ATOM 524 O CYS A 38 -4.311 1.156 3.637 1.00 0.00 O ATOM 525 CB CYS A 38 -4.958 -2.254 3.214 1.00 0.00 C ATOM 526 SG CYS A 38 -3.491 -2.744 4.177 1.00 0.00 S ATOM 0 H CYS A 38 -7.333 -1.700 2.863 1.00 0.00 H new ATOM 0 HA CYS A 38 -5.475 -0.793 4.703 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -5.724 -3.022 3.323 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -4.691 -2.218 2.158 1.00 0.00 H new ATOM 0 HG CYS A 38 -3.453 -4.039 4.282 1.00 0.00 H new ATOM 531 N HIS A 39 -4.601 0.143 1.649 1.00 0.00 N ATOM 532 CA HIS A 39 -3.869 1.159 0.901 1.00 0.00 C ATOM 533 C HIS A 39 -2.650 1.637 1.684 1.00 0.00 C ATOM 534 O HIS A 39 -2.336 2.828 1.698 1.00 0.00 O ATOM 535 CB HIS A 39 -4.781 2.343 0.581 1.00 0.00 C ATOM 536 CG HIS A 39 -5.553 2.179 -0.692 1.00 0.00 C ATOM 537 ND1 HIS A 39 -6.717 2.868 -0.961 1.00 0.00 N ATOM 538 CD2 HIS A 39 -5.319 1.400 -1.774 1.00 0.00 C ATOM 539 CE1 HIS A 39 -7.167 2.518 -2.153 1.00 0.00 C ATOM 540 NE2 HIS A 39 -6.337 1.629 -2.667 1.00 0.00 N ATOM 0 H HIS A 39 -4.967 -0.619 1.078 1.00 0.00 H new ATOM 0 HA HIS A 39 -3.527 0.712 -0.032 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -5.481 2.485 1.405 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -4.178 3.248 0.516 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -4.487 0.725 -1.910 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -8.062 2.895 -2.626 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -6.436 1.184 -3.580 1.00 0.00 H new ATOM 549 N VAL A 40 -1.967 0.702 2.336 1.00 0.00 N ATOM 550 CA VAL A 40 -0.783 1.028 3.121 1.00 0.00 C ATOM 551 C VAL A 40 0.467 1.047 2.249 1.00 0.00 C ATOM 552 O VAL A 40 0.842 0.033 1.660 1.00 0.00 O ATOM 553 CB VAL A 40 -0.577 0.023 4.270 1.00 0.00 C ATOM 554 CG1 VAL A 40 -1.768 0.042 5.216 1.00 0.00 C ATOM 555 CG2 VAL A 40 -0.346 -1.376 3.719 1.00 0.00 C ATOM 0 H VAL A 40 -2.214 -0.288 2.336 1.00 0.00 H new ATOM 0 HA VAL A 40 -0.946 2.021 3.540 1.00 0.00 H new ATOM 0 HB VAL A 40 0.309 0.318 4.833 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -1.605 -0.674 6.021 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -1.883 1.041 5.637 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -2.672 -0.227 4.669 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -0.202 -2.073 4.545 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -1.211 -1.683 3.131 1.00 0.00 H new ATOM 0 HG23 VAL A 40 0.541 -1.376 3.086 1.00 0.00 H new ATOM 565 N TRP A 41 1.108 2.208 2.170 1.00 0.00 N ATOM 566 CA TRP A 41 2.318 2.360 1.368 1.00 0.00 C ATOM 567 C TRP A 41 3.490 1.623 2.007 1.00 0.00 C ATOM 568 O TRP A 41 3.570 1.509 3.230 1.00 0.00 O ATOM 569 CB TRP A 41 2.660 3.841 1.201 1.00 0.00 C ATOM 570 CG TRP A 41 1.645 4.599 0.400 1.00 0.00 C ATOM 571 CD1 TRP A 41 0.444 5.077 0.842 1.00 0.00 C ATOM 572 CD2 TRP A 41 1.741 4.963 -0.981 1.00 0.00 C ATOM 573 NE1 TRP A 41 -0.212 5.717 -0.182 1.00 0.00 N ATOM 574 CE2 TRP A 41 0.563 5.662 -1.310 1.00 0.00 C ATOM 575 CE3 TRP A 41 2.708 4.769 -1.971 1.00 0.00 C ATOM 576 CZ2 TRP A 41 0.328 6.164 -2.588 1.00 0.00 C ATOM 577 CZ3 TRP A 41 2.473 5.268 -3.238 1.00 0.00 C ATOM 578 CH2 TRP A 41 1.292 5.959 -3.537 1.00 0.00 C ATOM 0 H TRP A 41 0.811 3.057 2.651 1.00 0.00 H new ATOM 0 HA TRP A 41 2.131 1.925 0.386 1.00 0.00 H new ATOM 0 HB2 TRP A 41 2.750 4.299 2.186 1.00 0.00 H new ATOM 0 HB3 TRP A 41 3.633 3.929 0.718 1.00 0.00 H new ATOM 0 HD1 TRP A 41 0.066 4.968 1.848 1.00 0.00 H new ATOM 0 HE1 TRP A 41 -1.128 6.161 -0.113 1.00 0.00 H new ATOM 0 HE3 TRP A 41 3.622 4.239 -1.750 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 -0.582 6.696 -2.821 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 3.213 5.123 -4.011 1.00 0.00 H new ATOM 0 HH2 TRP A 41 1.139 6.338 -4.537 1.00 0.00 H new ATOM 589 N GLN A 42 4.396 1.125 1.172 1.00 0.00 N ATOM 590 CA GLN A 42 5.563 0.398 1.657 1.00 0.00 C ATOM 591 C GLN A 42 6.733 0.538 0.687 1.00 0.00 C ATOM 592 O GLN A 42 6.582 0.330 -0.517 1.00 0.00 O ATOM 593 CB GLN A 42 5.224 -1.080 1.856 1.00 0.00 C ATOM 594 CG GLN A 42 4.200 -1.327 2.951 1.00 0.00 C ATOM 595 CD GLN A 42 4.068 -2.794 3.307 1.00 0.00 C ATOM 596 OE1 GLN A 42 4.327 -3.671 2.481 1.00 0.00 O ATOM 597 NE2 GLN A 42 3.662 -3.071 4.541 1.00 0.00 N ATOM 0 H GLN A 42 4.344 1.212 0.157 1.00 0.00 H new ATOM 0 HA GLN A 42 5.855 0.828 2.615 1.00 0.00 H new ATOM 0 HB2 GLN A 42 4.846 -1.487 0.918 1.00 0.00 H new ATOM 0 HB3 GLN A 42 6.137 -1.625 2.095 1.00 0.00 H new ATOM 0 HG2 GLN A 42 4.483 -0.765 3.841 1.00 0.00 H new ATOM 0 HG3 GLN A 42 3.231 -0.947 2.629 1.00 0.00 H new ATOM 0 HE21 GLN A 42 3.458 -2.313 5.193 1.00 0.00 H new ATOM 0 HE22 GLN A 42 3.554 -4.041 4.837 1.00 0.00 H new ATOM 606 N HIS A 43 7.898 0.891 1.220 1.00 0.00 N ATOM 607 CA HIS A 43 9.094 1.058 0.402 1.00 0.00 C ATOM 608 C HIS A 43 9.246 -0.099 -0.580 1.00 0.00 C ATOM 609 O HIS A 43 8.865 -1.232 -0.285 1.00 0.00 O ATOM 610 CB HIS A 43 10.335 1.157 1.289 1.00 0.00 C ATOM 611 CG HIS A 43 10.355 2.376 2.159 1.00 0.00 C ATOM 612 ND1 HIS A 43 10.467 2.319 3.532 1.00 0.00 N ATOM 613 CD2 HIS A 43 10.277 3.690 1.843 1.00 0.00 C ATOM 614 CE1 HIS A 43 10.456 3.545 4.024 1.00 0.00 C ATOM 615 NE2 HIS A 43 10.342 4.395 3.020 1.00 0.00 N ATOM 0 H HIS A 43 8.039 1.067 2.215 1.00 0.00 H new ATOM 0 HA HIS A 43 8.989 1.982 -0.166 1.00 0.00 H new ATOM 0 HB2 HIS A 43 10.392 0.270 1.920 1.00 0.00 H new ATOM 0 HB3 HIS A 43 11.223 1.157 0.658 1.00 0.00 H new ATOM 0 HD1 HIS A 43 10.546 1.464 4.082 1.00 0.00 H new ATOM 0 HD2 HIS A 43 10.182 4.106 0.851 1.00 0.00 H new ATOM 0 HE1 HIS A 43 10.528 3.807 5.069 1.00 0.00 H new ATOM 623 N VAL A 44 9.805 0.193 -1.750 1.00 0.00 N ATOM 624 CA VAL A 44 10.008 -0.823 -2.776 1.00 0.00 C ATOM 625 C VAL A 44 11.152 -1.759 -2.404 1.00 0.00 C ATOM 626 O VAL A 44 11.033 -2.978 -2.517 1.00 0.00 O ATOM 627 CB VAL A 44 10.305 -0.186 -4.146 1.00 0.00 C ATOM 628 CG1 VAL A 44 10.606 -1.260 -5.181 1.00 0.00 C ATOM 629 CG2 VAL A 44 9.140 0.685 -4.593 1.00 0.00 C ATOM 0 H VAL A 44 10.126 1.125 -2.011 1.00 0.00 H new ATOM 0 HA VAL A 44 9.082 -1.394 -2.843 1.00 0.00 H new ATOM 0 HB VAL A 44 11.186 0.448 -4.048 1.00 0.00 H new ATOM 0 HG11 VAL A 44 10.813 -0.791 -6.143 1.00 0.00 H new ATOM 0 HG12 VAL A 44 11.475 -1.837 -4.864 1.00 0.00 H new ATOM 0 HG13 VAL A 44 9.746 -1.922 -5.279 1.00 0.00 H new ATOM 0 HG21 VAL A 44 9.367 1.127 -5.563 1.00 0.00 H new ATOM 0 HG22 VAL A 44 8.240 0.075 -4.674 1.00 0.00 H new ATOM 0 HG23 VAL A 44 8.977 1.477 -3.862 1.00 0.00 H new ATOM 639 N GLY A 45 12.263 -1.179 -1.957 1.00 0.00 N ATOM 640 CA GLY A 45 13.413 -1.976 -1.574 1.00 0.00 C ATOM 641 C GLY A 45 13.293 -2.529 -0.168 1.00 0.00 C ATOM 642 O GLY A 45 14.297 -2.724 0.518 1.00 0.00 O ATOM 0 H GLY A 45 12.386 -0.172 -1.854 1.00 0.00 H new ATOM 0 HA2 GLY A 45 13.530 -2.801 -2.277 1.00 0.00 H new ATOM 0 HA3 GLY A 45 14.314 -1.366 -1.646 1.00 0.00 H new ATOM 646 N CYS A 46 12.062 -2.781 0.264 1.00 0.00 N ATOM 647 CA CYS A 46 11.813 -3.312 1.599 1.00 0.00 C ATOM 648 C CYS A 46 11.036 -4.623 1.525 1.00 0.00 C ATOM 649 O CYS A 46 11.425 -5.623 2.129 1.00 0.00 O ATOM 650 CB CYS A 46 11.041 -2.294 2.440 1.00 0.00 C ATOM 651 SG CYS A 46 12.100 -1.117 3.341 1.00 0.00 S ATOM 0 H CYS A 46 11.221 -2.626 -0.291 1.00 0.00 H new ATOM 0 HA CYS A 46 12.776 -3.507 2.072 1.00 0.00 H new ATOM 0 HB2 CYS A 46 10.369 -1.736 1.788 1.00 0.00 H new ATOM 0 HB3 CYS A 46 10.419 -2.829 3.157 1.00 0.00 H new ATOM 0 HG CYS A 46 11.492 -0.726 4.422 1.00 0.00 H new ATOM 656 N VAL A 47 9.934 -4.611 0.781 1.00 0.00 N ATOM 657 CA VAL A 47 9.102 -5.798 0.628 1.00 0.00 C ATOM 658 C VAL A 47 9.389 -6.503 -0.694 1.00 0.00 C ATOM 659 O VAL A 47 9.272 -7.725 -0.795 1.00 0.00 O ATOM 660 CB VAL A 47 7.604 -5.446 0.694 1.00 0.00 C ATOM 661 CG1 VAL A 47 7.249 -4.880 2.061 1.00 0.00 C ATOM 662 CG2 VAL A 47 7.238 -4.467 -0.410 1.00 0.00 C ATOM 0 H VAL A 47 9.597 -3.792 0.275 1.00 0.00 H new ATOM 0 HA VAL A 47 9.348 -6.465 1.454 1.00 0.00 H new ATOM 0 HB VAL A 47 7.026 -6.358 0.544 1.00 0.00 H new ATOM 0 HG11 VAL A 47 6.187 -4.637 2.089 1.00 0.00 H new ATOM 0 HG12 VAL A 47 7.473 -5.619 2.830 1.00 0.00 H new ATOM 0 HG13 VAL A 47 7.833 -3.978 2.244 1.00 0.00 H new ATOM 0 HG21 VAL A 47 6.176 -4.229 -0.348 1.00 0.00 H new ATOM 0 HG22 VAL A 47 7.822 -3.554 -0.295 1.00 0.00 H new ATOM 0 HG23 VAL A 47 7.454 -4.915 -1.380 1.00 0.00 H new ATOM 672 N ILE A 48 9.766 -5.725 -1.703 1.00 0.00 N ATOM 673 CA ILE A 48 10.071 -6.275 -3.018 1.00 0.00 C ATOM 674 C ILE A 48 11.488 -6.838 -3.063 1.00 0.00 C ATOM 675 O ILE A 48 12.439 -6.189 -2.625 1.00 0.00 O ATOM 676 CB ILE A 48 9.917 -5.213 -4.122 1.00 0.00 C ATOM 677 CG1 ILE A 48 8.608 -4.442 -3.940 1.00 0.00 C ATOM 678 CG2 ILE A 48 9.967 -5.865 -5.495 1.00 0.00 C ATOM 679 CD1 ILE A 48 7.374 -5.304 -4.088 1.00 0.00 C ATOM 0 H ILE A 48 9.868 -4.712 -1.635 1.00 0.00 H new ATOM 0 HA ILE A 48 9.357 -7.079 -3.197 1.00 0.00 H new ATOM 0 HB ILE A 48 10.745 -4.509 -4.045 1.00 0.00 H new ATOM 0 HG12 ILE A 48 8.602 -3.980 -2.953 1.00 0.00 H new ATOM 0 HG13 ILE A 48 8.567 -3.634 -4.671 1.00 0.00 H new ATOM 0 HG21 ILE A 48 9.857 -5.101 -6.265 1.00 0.00 H new ATOM 0 HG22 ILE A 48 10.923 -6.373 -5.622 1.00 0.00 H new ATOM 0 HG23 ILE A 48 9.157 -6.589 -5.584 1.00 0.00 H new ATOM 0 HD11 ILE A 48 6.483 -4.692 -3.947 1.00 0.00 H new ATOM 0 HD12 ILE A 48 7.356 -5.746 -5.084 1.00 0.00 H new ATOM 0 HD13 ILE A 48 7.392 -6.097 -3.340 1.00 0.00 H new ATOM 850 N LEU A 60 7.208 -4.222 -11.976 1.00 0.00 N ATOM 851 CA LEU A 60 6.611 -4.448 -10.665 1.00 0.00 C ATOM 852 C LEU A 60 5.363 -5.318 -10.777 1.00 0.00 C ATOM 853 O LEU A 60 4.705 -5.370 -11.816 1.00 0.00 O ATOM 854 CB LEU A 60 6.258 -3.113 -10.007 1.00 0.00 C ATOM 855 CG LEU A 60 7.421 -2.347 -9.376 1.00 0.00 C ATOM 856 CD1 LEU A 60 6.924 -1.072 -8.713 1.00 0.00 C ATOM 857 CD2 LEU A 60 8.153 -3.223 -8.369 1.00 0.00 C ATOM 0 HA LEU A 60 7.341 -4.970 -10.046 1.00 0.00 H new ATOM 0 HB2 LEU A 60 5.792 -2.473 -10.757 1.00 0.00 H new ATOM 0 HB3 LEU A 60 5.510 -3.297 -9.236 1.00 0.00 H new ATOM 0 HG LEU A 60 8.121 -2.073 -10.166 1.00 0.00 H new ATOM 0 HD11 LEU A 60 7.766 -0.540 -8.270 1.00 0.00 H new ATOM 0 HD12 LEU A 60 6.446 -0.437 -9.459 1.00 0.00 H new ATOM 0 HD13 LEU A 60 6.203 -1.324 -7.935 1.00 0.00 H new ATOM 0 HD21 LEU A 60 8.978 -2.661 -7.930 1.00 0.00 H new ATOM 0 HD22 LEU A 60 7.463 -3.528 -7.583 1.00 0.00 H new ATOM 0 HD23 LEU A 60 8.544 -4.107 -8.872 1.00 0.00 H new ATOM 869 N PRO A 61 5.027 -6.016 -9.682 1.00 0.00 N ATOM 870 CA PRO A 61 3.855 -6.894 -9.632 1.00 0.00 C ATOM 871 C PRO A 61 2.545 -6.114 -9.656 1.00 0.00 C ATOM 872 O PRO A 61 2.212 -5.414 -8.701 1.00 0.00 O ATOM 873 CB PRO A 61 4.017 -7.626 -8.298 1.00 0.00 C ATOM 874 CG PRO A 61 4.839 -6.709 -7.460 1.00 0.00 C ATOM 875 CD PRO A 61 5.766 -6.001 -8.409 1.00 0.00 C ATOM 0 HA PRO A 61 3.806 -7.558 -10.495 1.00 0.00 H new ATOM 0 HB2 PRO A 61 3.050 -7.825 -7.836 1.00 0.00 H new ATOM 0 HB3 PRO A 61 4.510 -8.589 -8.432 1.00 0.00 H new ATOM 0 HG2 PRO A 61 4.209 -5.998 -6.926 1.00 0.00 H new ATOM 0 HG3 PRO A 61 5.400 -7.265 -6.708 1.00 0.00 H new ATOM 0 HD2 PRO A 61 5.978 -4.984 -8.080 1.00 0.00 H new ATOM 0 HD3 PRO A 61 6.723 -6.515 -8.494 1.00 0.00 H new ATOM 883 N GLU A 62 1.806 -6.241 -10.754 1.00 0.00 N ATOM 884 CA GLU A 62 0.532 -5.547 -10.901 1.00 0.00 C ATOM 885 C GLU A 62 -0.196 -5.457 -9.563 1.00 0.00 C ATOM 886 O GLU A 62 -0.528 -4.367 -9.096 1.00 0.00 O ATOM 887 CB GLU A 62 -0.349 -6.263 -11.926 1.00 0.00 C ATOM 888 CG GLU A 62 -0.007 -5.921 -13.367 1.00 0.00 C ATOM 889 CD GLU A 62 1.378 -6.392 -13.765 1.00 0.00 C ATOM 890 OE1 GLU A 62 1.588 -7.621 -13.834 1.00 0.00 O ATOM 891 OE2 GLU A 62 2.251 -5.533 -14.008 1.00 0.00 O ATOM 0 H GLU A 62 2.067 -6.817 -11.554 1.00 0.00 H new ATOM 0 HA GLU A 62 0.737 -4.536 -11.252 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -0.255 -7.340 -11.785 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -1.392 -6.007 -11.738 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -0.745 -6.374 -14.029 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -0.074 -4.842 -13.506 1.00 0.00 H new ATOM 898 N SER A 63 -0.443 -6.611 -8.951 1.00 0.00 N ATOM 899 CA SER A 63 -1.135 -6.665 -7.669 1.00 0.00 C ATOM 900 C SER A 63 -0.187 -7.102 -6.557 1.00 0.00 C ATOM 901 O SER A 63 0.493 -8.122 -6.671 1.00 0.00 O ATOM 902 CB SER A 63 -2.325 -7.624 -7.748 1.00 0.00 C ATOM 903 OG SER A 63 -3.388 -7.058 -8.494 1.00 0.00 O ATOM 0 H SER A 63 -0.174 -7.522 -9.323 1.00 0.00 H new ATOM 0 HA SER A 63 -1.499 -5.664 -7.438 1.00 0.00 H new ATOM 0 HB2 SER A 63 -2.011 -8.560 -8.209 1.00 0.00 H new ATOM 0 HB3 SER A 63 -2.670 -7.864 -6.742 1.00 0.00 H new ATOM 0 HG SER A 63 -4.135 -7.691 -8.531 1.00 0.00 H new ATOM 909 N PHE A 64 -0.147 -6.323 -5.481 1.00 0.00 N ATOM 910 CA PHE A 64 0.718 -6.628 -4.348 1.00 0.00 C ATOM 911 C PHE A 64 0.019 -6.310 -3.029 1.00 0.00 C ATOM 912 O PHE A 64 -0.688 -5.308 -2.915 1.00 0.00 O ATOM 913 CB PHE A 64 2.025 -5.839 -4.449 1.00 0.00 C ATOM 914 CG PHE A 64 2.845 -5.873 -3.191 1.00 0.00 C ATOM 915 CD1 PHE A 64 2.495 -5.094 -2.100 1.00 0.00 C ATOM 916 CD2 PHE A 64 3.965 -6.683 -3.100 1.00 0.00 C ATOM 917 CE1 PHE A 64 3.249 -5.123 -0.941 1.00 0.00 C ATOM 918 CE2 PHE A 64 4.722 -6.717 -1.945 1.00 0.00 C ATOM 919 CZ PHE A 64 4.363 -5.936 -0.863 1.00 0.00 C ATOM 0 H PHE A 64 -0.704 -5.476 -5.370 1.00 0.00 H new ATOM 0 HA PHE A 64 0.943 -7.694 -4.372 1.00 0.00 H new ATOM 0 HB2 PHE A 64 2.619 -6.239 -5.271 1.00 0.00 H new ATOM 0 HB3 PHE A 64 1.796 -4.802 -4.696 1.00 0.00 H new ATOM 0 HD1 PHE A 64 1.624 -4.457 -2.155 1.00 0.00 H new ATOM 0 HD2 PHE A 64 4.250 -7.296 -3.943 1.00 0.00 H new ATOM 0 HE1 PHE A 64 2.967 -4.510 -0.097 1.00 0.00 H new ATOM 0 HE2 PHE A 64 5.593 -7.353 -1.888 1.00 0.00 H new ATOM 0 HZ PHE A 64 4.952 -5.961 0.042 1.00 0.00 H new ATOM 929 N TYR A 65 0.222 -7.168 -2.036 1.00 0.00 N ATOM 930 CA TYR A 65 -0.390 -6.981 -0.726 1.00 0.00 C ATOM 931 C TYR A 65 0.675 -6.836 0.357 1.00 0.00 C ATOM 932 O TYR A 65 1.790 -7.340 0.220 1.00 0.00 O ATOM 933 CB TYR A 65 -1.310 -8.157 -0.397 1.00 0.00 C ATOM 934 CG TYR A 65 -2.556 -8.209 -1.252 1.00 0.00 C ATOM 935 CD1 TYR A 65 -3.673 -7.446 -0.934 1.00 0.00 C ATOM 936 CD2 TYR A 65 -2.617 -9.021 -2.378 1.00 0.00 C ATOM 937 CE1 TYR A 65 -4.814 -7.491 -1.712 1.00 0.00 C ATOM 938 CE2 TYR A 65 -3.753 -9.071 -3.163 1.00 0.00 C ATOM 939 CZ TYR A 65 -4.849 -8.304 -2.825 1.00 0.00 C ATOM 940 OH TYR A 65 -5.983 -8.352 -3.603 1.00 0.00 O ATOM 0 H TYR A 65 0.806 -8.001 -2.113 1.00 0.00 H new ATOM 0 HA TYR A 65 -0.979 -6.065 -0.756 1.00 0.00 H new ATOM 0 HB2 TYR A 65 -0.755 -9.087 -0.521 1.00 0.00 H new ATOM 0 HB3 TYR A 65 -1.601 -8.097 0.652 1.00 0.00 H new ATOM 0 HD1 TYR A 65 -3.649 -6.807 -0.064 1.00 0.00 H new ATOM 0 HD2 TYR A 65 -1.761 -9.624 -2.644 1.00 0.00 H new ATOM 0 HE1 TYR A 65 -5.674 -6.893 -1.450 1.00 0.00 H new ATOM 0 HE2 TYR A 65 -3.783 -9.707 -4.036 1.00 0.00 H new ATOM 0 HH TYR A 65 -5.842 -8.972 -4.349 1.00 0.00 H new ATOM 950 N CYS A 66 0.323 -6.142 1.434 1.00 0.00 N ATOM 951 CA CYS A 66 1.246 -5.928 2.542 1.00 0.00 C ATOM 952 C CYS A 66 1.338 -7.173 3.420 1.00 0.00 C ATOM 953 O CYS A 66 0.749 -8.208 3.110 1.00 0.00 O ATOM 954 CB CYS A 66 0.799 -4.730 3.382 1.00 0.00 C ATOM 955 SG CYS A 66 -0.776 -4.985 4.261 1.00 0.00 S ATOM 0 H CYS A 66 -0.596 -5.718 1.563 1.00 0.00 H new ATOM 0 HA CYS A 66 2.233 -5.723 2.126 1.00 0.00 H new ATOM 0 HB2 CYS A 66 1.576 -4.500 4.111 1.00 0.00 H new ATOM 0 HB3 CYS A 66 0.704 -3.860 2.733 1.00 0.00 H new ATOM 0 HG CYS A 66 -1.561 -3.971 4.047 1.00 0.00 H new ATOM 960 N GLU A 67 2.081 -7.062 4.517 1.00 0.00 N ATOM 961 CA GLU A 67 2.251 -8.179 5.439 1.00 0.00 C ATOM 962 C GLU A 67 1.070 -8.274 6.401 1.00 0.00 C ATOM 963 O GLU A 67 1.172 -8.885 7.466 1.00 0.00 O ATOM 964 CB GLU A 67 3.554 -8.025 6.227 1.00 0.00 C ATOM 965 CG GLU A 67 3.565 -6.822 7.156 1.00 0.00 C ATOM 966 CD GLU A 67 3.946 -5.539 6.443 1.00 0.00 C ATOM 967 OE1 GLU A 67 4.581 -5.620 5.371 1.00 0.00 O ATOM 968 OE2 GLU A 67 3.608 -4.452 6.959 1.00 0.00 O ATOM 0 H GLU A 67 2.574 -6.211 4.788 1.00 0.00 H new ATOM 0 HA GLU A 67 2.296 -9.097 4.853 1.00 0.00 H new ATOM 0 HB2 GLU A 67 3.723 -8.928 6.814 1.00 0.00 H new ATOM 0 HB3 GLU A 67 4.385 -7.940 5.526 1.00 0.00 H new ATOM 0 HG2 GLU A 67 2.579 -6.705 7.605 1.00 0.00 H new ATOM 0 HG3 GLU A 67 4.266 -7.003 7.971 1.00 0.00 H new ATOM 975 N ILE A 68 -0.047 -7.667 6.018 1.00 0.00 N ATOM 976 CA ILE A 68 -1.247 -7.683 6.846 1.00 0.00 C ATOM 977 C ILE A 68 -2.438 -8.244 6.076 1.00 0.00 C ATOM 978 O ILE A 68 -3.393 -8.747 6.668 1.00 0.00 O ATOM 979 CB ILE A 68 -1.599 -6.274 7.357 1.00 0.00 C ATOM 980 CG1 ILE A 68 -0.369 -5.613 7.983 1.00 0.00 C ATOM 981 CG2 ILE A 68 -2.739 -6.343 8.362 1.00 0.00 C ATOM 982 CD1 ILE A 68 -0.492 -4.112 8.119 1.00 0.00 C ATOM 0 H ILE A 68 -0.147 -7.158 5.140 1.00 0.00 H new ATOM 0 HA ILE A 68 -1.032 -8.326 7.699 1.00 0.00 H new ATOM 0 HB ILE A 68 -1.924 -5.668 6.511 1.00 0.00 H new ATOM 0 HG12 ILE A 68 -0.196 -6.046 8.968 1.00 0.00 H new ATOM 0 HG13 ILE A 68 0.506 -5.844 7.375 1.00 0.00 H new ATOM 0 HG21 ILE A 68 -2.975 -5.339 8.713 1.00 0.00 H new ATOM 0 HG22 ILE A 68 -3.618 -6.777 7.886 1.00 0.00 H new ATOM 0 HG23 ILE A 68 -2.441 -6.963 9.208 1.00 0.00 H new ATOM 0 HD11 ILE A 68 0.416 -3.712 8.570 1.00 0.00 H new ATOM 0 HD12 ILE A 68 -0.634 -3.668 7.134 1.00 0.00 H new ATOM 0 HD13 ILE A 68 -1.347 -3.873 8.751 1.00 0.00 H new ATOM 994 N CYS A 69 -2.374 -8.156 4.752 1.00 0.00 N ATOM 995 CA CYS A 69 -3.446 -8.655 3.899 1.00 0.00 C ATOM 996 C CYS A 69 -3.072 -10.003 3.289 1.00 0.00 C ATOM 997 O CYS A 69 -3.938 -10.755 2.841 1.00 0.00 O ATOM 998 CB CYS A 69 -3.754 -7.648 2.789 1.00 0.00 C ATOM 999 SG CYS A 69 -4.481 -6.087 3.382 1.00 0.00 S ATOM 0 H CYS A 69 -1.590 -7.743 4.246 1.00 0.00 H new ATOM 0 HA CYS A 69 -4.335 -8.789 4.515 1.00 0.00 H new ATOM 0 HB2 CYS A 69 -2.834 -7.426 2.249 1.00 0.00 H new ATOM 0 HB3 CYS A 69 -4.439 -8.107 2.076 1.00 0.00 H new ATOM 0 HG CYS A 69 -4.036 -5.100 2.662 1.00 0.00 H new ATOM 1004 N ARG A 70 -1.777 -10.301 3.274 1.00 0.00 N ATOM 1005 CA ARG A 70 -1.288 -11.557 2.719 1.00 0.00 C ATOM 1006 C ARG A 70 -1.769 -12.743 3.550 1.00 0.00 C ATOM 1007 O ARG A 70 -1.988 -13.836 3.024 1.00 0.00 O ATOM 1008 CB ARG A 70 0.240 -11.551 2.656 1.00 0.00 C ATOM 1009 CG ARG A 70 0.904 -11.305 4.001 1.00 0.00 C ATOM 1010 CD ARG A 70 1.164 -12.608 4.741 1.00 0.00 C ATOM 1011 NE ARG A 70 2.285 -13.348 4.169 1.00 0.00 N ATOM 1012 CZ ARG A 70 2.778 -14.462 4.700 1.00 0.00 C ATOM 1013 NH1 ARG A 70 2.251 -14.961 5.809 1.00 0.00 N ATOM 1014 NH2 ARG A 70 3.800 -15.078 4.120 1.00 0.00 N ATOM 0 H ARG A 70 -1.047 -9.689 3.640 1.00 0.00 H new ATOM 0 HA ARG A 70 -1.686 -11.658 1.709 1.00 0.00 H new ATOM 0 HB2 ARG A 70 0.583 -12.507 2.261 1.00 0.00 H new ATOM 0 HB3 ARG A 70 0.563 -10.782 1.955 1.00 0.00 H new ATOM 0 HG2 ARG A 70 1.845 -10.776 3.852 1.00 0.00 H new ATOM 0 HG3 ARG A 70 0.269 -10.661 4.609 1.00 0.00 H new ATOM 0 HD2 ARG A 70 1.368 -12.394 5.790 1.00 0.00 H new ATOM 0 HD3 ARG A 70 0.268 -13.227 4.710 1.00 0.00 H new ATOM 0 HE ARG A 70 2.713 -12.990 3.315 1.00 0.00 H new ATOM 0 HH11 ARG A 70 1.465 -14.490 6.257 1.00 0.00 H new ATOM 0 HH12 ARG A 70 2.631 -15.816 6.214 1.00 0.00 H new ATOM 0 HH21 ARG A 70 4.208 -14.697 3.266 1.00 0.00 H new ATOM 0 HH22 ARG A 70 4.178 -15.933 4.528 1.00 0.00 H new ATOM 1028 N LEU A 71 -1.931 -12.521 4.849 1.00 0.00 N ATOM 1029 CA LEU A 71 -2.386 -13.571 5.754 1.00 0.00 C ATOM 1030 C LEU A 71 -3.763 -14.083 5.346 1.00 0.00 C ATOM 1031 O LEU A 71 -4.095 -15.249 5.563 1.00 0.00 O ATOM 1032 CB LEU A 71 -2.428 -13.050 7.192 1.00 0.00 C ATOM 1033 CG LEU A 71 -1.224 -12.221 7.641 1.00 0.00 C ATOM 1034 CD1 LEU A 71 -1.423 -10.756 7.284 1.00 0.00 C ATOM 1035 CD2 LEU A 71 -0.994 -12.381 9.136 1.00 0.00 C ATOM 0 H LEU A 71 -1.754 -11.623 5.300 1.00 0.00 H new ATOM 0 HA LEU A 71 -1.679 -14.399 5.695 1.00 0.00 H new ATOM 0 HB2 LEU A 71 -3.326 -12.444 7.312 1.00 0.00 H new ATOM 0 HB3 LEU A 71 -2.527 -13.903 7.863 1.00 0.00 H new ATOM 0 HG LEU A 71 -0.340 -12.585 7.117 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -0.557 -10.181 7.611 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -1.538 -10.657 6.205 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -2.317 -10.379 7.780 1.00 0.00 H new ATOM 0 HD21 LEU A 71 -0.133 -11.784 9.438 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -1.877 -12.044 9.678 1.00 0.00 H new ATOM 0 HD23 LEU A 71 -0.806 -13.430 9.365 1.00 0.00 H new ATOM 1047 N THR A 72 -4.564 -13.203 4.752 1.00 0.00 N ATOM 1048 CA THR A 72 -5.905 -13.565 4.312 1.00 0.00 C ATOM 1049 C THR A 72 -6.183 -13.042 2.907 1.00 0.00 C ATOM 1050 O THR A 72 -6.543 -11.879 2.728 1.00 0.00 O ATOM 1051 CB THR A 72 -6.978 -13.019 5.272 1.00 0.00 C ATOM 1052 OG1 THR A 72 -8.267 -13.075 4.651 1.00 0.00 O ATOM 1053 CG2 THR A 72 -6.665 -11.586 5.674 1.00 0.00 C ATOM 0 H THR A 72 -4.306 -12.234 4.565 1.00 0.00 H new ATOM 0 HA THR A 72 -5.952 -14.654 4.307 1.00 0.00 H new ATOM 0 HB THR A 72 -6.981 -13.639 6.168 1.00 0.00 H new ATOM 0 HG1 THR A 72 -8.943 -12.727 5.269 1.00 0.00 H new ATOM 0 HG21 THR A 72 -7.437 -11.222 6.352 1.00 0.00 H new ATOM 0 HG22 THR A 72 -5.697 -11.551 6.174 1.00 0.00 H new ATOM 0 HG23 THR A 72 -6.637 -10.956 4.785 1.00 0.00 H new