USER MOD reduce.3.24.130724 H: found=0, std=0, add=461, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 452 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 48 TYR OH : rot -37:sc= -1.77 USER MOD Set 1.2: A 50 CYS SG : rot 130:sc= 0.0224 USER MOD Set 1.3: A 53 CYS SG : rot -121:sc= -1.33! USER MOD Set 1.4: A 72 HIS : no HE2:sc= -6.4! C(o=-12!,f=-13!) USER MOD Set 1.5: A 75 CYS SG : rot -166:sc= -2.04 USER MOD Set 2.1: A 35 HIS : no HD1:sc= -0.548 K(o=-6.3,f=-16!) USER MOD Set 2.2: A 38 HIS : no HE2:sc= -3.59! K(o=-6.3!,f=-7.1) USER MOD Set 2.3: A 64 CYS SG : rot 180:sc= -1.89 USER MOD Set 2.4: A 67 CYS SG : rot 159:sc= -0.289 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ -122:sc= -0.285 (180deg=-1.71) USER MOD Single : A 29 LYS NZ :NH3+ -144:sc= 0.553 (180deg=0.0526) USER MOD Single : A 31 LYS NZ :NH3+ -157:sc= -0.0972 (180deg=-0.436) USER MOD Single : A 32 HIS : no HE2:sc= -9.89! C(o=-9.9!,f=-11!) USER MOD Single : A 43 THR OG1 : rot 54:sc= 0.984 USER MOD Single : A 46 GLN : amide:sc= 0 X(o=0,f=-0.19) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0.901 (180deg=0.901) USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 61 SER OG : rot 117:sc= 0.118 USER MOD Single : A 62 TYR OH : rot 25:sc= 0.774 USER MOD Single : A 63 HIS : no HE2:sc= -2.04! C(o=-2!,f=-3.9!) USER MOD Single : A 74 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 256 N TYR A 19 -9.636 -2.631 9.810 1.00 0.00 N ATOM 257 CA TYR A 19 -9.602 -1.457 8.947 1.00 0.00 C ATOM 258 C TYR A 19 -10.983 -1.165 8.368 1.00 0.00 C ATOM 259 O TYR A 19 -11.488 -0.048 8.472 1.00 0.00 O ATOM 260 CB TYR A 19 -8.594 -1.660 7.814 1.00 0.00 C ATOM 261 CG TYR A 19 -7.167 -1.802 8.292 1.00 0.00 C ATOM 262 CD1 TYR A 19 -6.689 -1.044 9.353 1.00 0.00 C ATOM 263 CD2 TYR A 19 -6.296 -2.697 7.682 1.00 0.00 C ATOM 264 CE1 TYR A 19 -5.385 -1.170 9.792 1.00 0.00 C ATOM 265 CE2 TYR A 19 -4.991 -2.831 8.115 1.00 0.00 C ATOM 266 CZ TYR A 19 -4.540 -2.065 9.170 1.00 0.00 C ATOM 267 OH TYR A 19 -3.241 -2.195 9.606 1.00 0.00 O ATOM 0 HA TYR A 19 -9.294 -0.603 9.550 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -8.869 -2.551 7.249 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -8.656 -0.815 7.128 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -7.348 -0.343 9.844 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -6.645 -3.298 6.855 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -5.030 -0.571 10.617 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -4.327 -3.532 7.630 1.00 0.00 H new ATOM 0 HH TYR A 19 -2.779 -2.868 9.063 1.00 0.00 H new ATOM 277 N ASP A 20 -11.588 -2.180 7.760 1.00 0.00 N ATOM 278 CA ASP A 20 -12.911 -2.035 7.165 1.00 0.00 C ATOM 279 C ASP A 20 -13.848 -1.278 8.102 1.00 0.00 C ATOM 280 O ASP A 20 -14.582 -0.387 7.674 1.00 0.00 O ATOM 281 CB ASP A 20 -13.499 -3.408 6.837 1.00 0.00 C ATOM 282 CG ASP A 20 -12.996 -3.952 5.514 1.00 0.00 C ATOM 283 OD1 ASP A 20 -13.446 -3.459 4.459 1.00 0.00 O ATOM 284 OD2 ASP A 20 -12.150 -4.870 5.534 1.00 0.00 O ATOM 0 H ASP A 20 -11.183 -3.112 7.666 1.00 0.00 H new ATOM 0 HA ASP A 20 -12.807 -1.463 6.243 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -13.247 -4.108 7.634 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -14.586 -3.337 6.808 1.00 0.00 H new ATOM 289 N GLU A 21 -13.817 -1.639 9.381 1.00 0.00 N ATOM 290 CA GLU A 21 -14.665 -0.994 10.377 1.00 0.00 C ATOM 291 C GLU A 21 -14.498 0.522 10.334 1.00 0.00 C ATOM 292 O GLU A 21 -15.455 1.268 10.546 1.00 0.00 O ATOM 293 CB GLU A 21 -14.332 -1.516 11.776 1.00 0.00 C ATOM 294 CG GLU A 21 -15.256 -0.984 12.859 1.00 0.00 C ATOM 295 CD GLU A 21 -14.753 0.308 13.473 1.00 0.00 C ATOM 296 OE1 GLU A 21 -13.528 0.429 13.682 1.00 0.00 O ATOM 297 OE2 GLU A 21 -15.585 1.199 13.743 1.00 0.00 O ATOM 0 H GLU A 21 -13.215 -2.374 9.752 1.00 0.00 H new ATOM 0 HA GLU A 21 -15.703 -1.234 10.145 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -14.382 -2.605 11.770 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -13.305 -1.245 12.021 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -16.247 -0.819 12.437 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -15.363 -1.736 13.641 1.00 0.00 H new ATOM 304 N ILE A 22 -13.278 0.969 10.058 1.00 0.00 N ATOM 305 CA ILE A 22 -12.986 2.396 9.987 1.00 0.00 C ATOM 306 C ILE A 22 -13.564 3.012 8.718 1.00 0.00 C ATOM 307 O ILE A 22 -13.975 4.172 8.711 1.00 0.00 O ATOM 308 CB ILE A 22 -11.470 2.663 10.029 1.00 0.00 C ATOM 309 CG1 ILE A 22 -10.855 2.041 11.285 1.00 0.00 C ATOM 310 CG2 ILE A 22 -11.194 4.158 9.982 1.00 0.00 C ATOM 311 CD1 ILE A 22 -9.352 1.889 11.210 1.00 0.00 C ATOM 0 H ILE A 22 -12.476 0.365 9.880 1.00 0.00 H new ATOM 0 HA ILE A 22 -13.452 2.858 10.858 1.00 0.00 H new ATOM 0 HB ILE A 22 -11.010 2.201 9.155 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -11.107 2.658 12.147 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -11.303 1.062 11.452 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -10.118 4.331 10.012 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -11.602 4.575 9.061 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -11.663 4.642 10.839 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -8.985 1.442 12.134 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -9.093 1.247 10.368 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -8.894 2.868 11.074 1.00 0.00 H new ATOM 323 N ALA A 23 -13.595 2.228 7.646 1.00 0.00 N ATOM 324 CA ALA A 23 -14.127 2.695 6.372 1.00 0.00 C ATOM 325 C ALA A 23 -15.474 2.047 6.068 1.00 0.00 C ATOM 326 O ALA A 23 -15.789 1.758 4.914 1.00 0.00 O ATOM 327 CB ALA A 23 -13.138 2.411 5.251 1.00 0.00 C ATOM 0 H ALA A 23 -13.258 1.265 7.634 1.00 0.00 H new ATOM 0 HA ALA A 23 -14.279 3.772 6.444 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -13.548 2.765 4.305 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -12.199 2.926 5.455 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -12.957 1.338 5.189 1.00 0.00 H new ATOM 333 N LYS A 24 -16.264 1.821 7.112 1.00 0.00 N ATOM 334 CA LYS A 24 -17.578 1.207 6.958 1.00 0.00 C ATOM 335 C LYS A 24 -18.524 2.131 6.197 1.00 0.00 C ATOM 336 O LYS A 24 -19.289 1.683 5.342 1.00 0.00 O ATOM 337 CB LYS A 24 -18.170 0.870 8.328 1.00 0.00 C ATOM 338 CG LYS A 24 -17.608 -0.403 8.937 1.00 0.00 C ATOM 339 CD LYS A 24 -18.491 -1.603 8.634 1.00 0.00 C ATOM 340 CE LYS A 24 -17.704 -2.903 8.695 1.00 0.00 C ATOM 341 NZ LYS A 24 -18.598 -4.087 8.816 1.00 0.00 N ATOM 0 H LYS A 24 -16.017 2.054 8.074 1.00 0.00 H new ATOM 0 HA LYS A 24 -17.457 0.288 6.385 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -17.985 1.701 9.009 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -19.251 0.771 8.233 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -16.605 -0.581 8.549 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -17.516 -0.281 10.016 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -19.314 -1.640 9.348 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -18.933 -1.490 7.644 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -17.093 -3.000 7.798 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -17.022 -2.875 9.544 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -18.024 -4.953 8.855 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -19.164 -4.008 9.685 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -19.232 -4.129 7.993 1.00 0.00 H new ATOM 355 N ASP A 25 -18.465 3.420 6.512 1.00 0.00 N ATOM 356 CA ASP A 25 -19.315 4.407 5.855 1.00 0.00 C ATOM 357 C ASP A 25 -18.618 4.997 4.634 1.00 0.00 C ATOM 358 O ASP A 25 -19.269 5.394 3.667 1.00 0.00 O ATOM 359 CB ASP A 25 -19.688 5.521 6.834 1.00 0.00 C ATOM 360 CG ASP A 25 -20.773 5.100 7.805 1.00 0.00 C ATOM 361 OD1 ASP A 25 -20.736 3.942 8.271 1.00 0.00 O ATOM 362 OD2 ASP A 25 -21.661 5.928 8.098 1.00 0.00 O ATOM 0 H ASP A 25 -17.838 3.806 7.218 1.00 0.00 H new ATOM 0 HA ASP A 25 -20.224 3.906 5.524 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -18.802 5.822 7.393 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -20.024 6.394 6.275 1.00 0.00 H new ATOM 367 N TRP A 26 -17.292 5.053 4.685 1.00 0.00 N ATOM 368 CA TRP A 26 -16.507 5.596 3.582 1.00 0.00 C ATOM 369 C TRP A 26 -16.899 4.943 2.261 1.00 0.00 C ATOM 370 O TRP A 26 -16.904 3.720 2.124 1.00 0.00 O ATOM 371 CB TRP A 26 -15.014 5.393 3.843 1.00 0.00 C ATOM 372 CG TRP A 26 -14.560 5.949 5.159 1.00 0.00 C ATOM 373 CD1 TRP A 26 -15.340 6.536 6.114 1.00 0.00 C ATOM 374 CD2 TRP A 26 -13.220 5.973 5.662 1.00 0.00 C ATOM 375 NE1 TRP A 26 -14.565 6.923 7.181 1.00 0.00 N ATOM 376 CE2 TRP A 26 -13.261 6.588 6.929 1.00 0.00 C ATOM 377 CE3 TRP A 26 -11.989 5.533 5.167 1.00 0.00 C ATOM 378 CZ2 TRP A 26 -12.120 6.774 7.704 1.00 0.00 C ATOM 379 CZ3 TRP A 26 -10.857 5.719 5.937 1.00 0.00 C ATOM 380 CH2 TRP A 26 -10.928 6.334 7.194 1.00 0.00 C ATOM 0 H TRP A 26 -16.738 4.729 5.478 1.00 0.00 H new ATOM 0 HA TRP A 26 -16.714 6.664 3.513 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -14.788 4.327 3.810 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -14.445 5.864 3.042 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -16.408 6.676 6.041 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -14.906 7.385 8.024 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -11.924 5.056 4.200 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -12.173 7.248 8.673 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -9.900 5.384 5.563 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -10.025 6.463 7.772 1.00 0.00 H new ATOM 391 N PRO A 27 -17.234 5.776 1.265 1.00 0.00 N ATOM 392 CA PRO A 27 -17.633 5.301 -0.064 1.00 0.00 C ATOM 393 C PRO A 27 -16.467 4.690 -0.835 1.00 0.00 C ATOM 394 O PRO A 27 -15.303 4.928 -0.511 1.00 0.00 O ATOM 395 CB PRO A 27 -18.128 6.570 -0.761 1.00 0.00 C ATOM 396 CG PRO A 27 -17.417 7.683 -0.071 1.00 0.00 C ATOM 397 CD PRO A 27 -17.250 7.246 1.358 1.00 0.00 C ATOM 0 HA PRO A 27 -18.381 4.511 -0.006 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -17.897 6.553 -1.826 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -19.209 6.675 -0.671 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -16.450 7.875 -0.536 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -17.990 8.609 -0.132 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -16.327 7.631 1.791 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -18.068 7.600 1.985 1.00 0.00 H new ATOM 405 N LYS A 28 -16.787 3.903 -1.856 1.00 0.00 N ATOM 406 CA LYS A 28 -15.767 3.259 -2.675 1.00 0.00 C ATOM 407 C LYS A 28 -15.208 4.230 -3.710 1.00 0.00 C ATOM 408 O LYS A 28 -14.017 4.205 -4.020 1.00 0.00 O ATOM 409 CB LYS A 28 -16.348 2.029 -3.376 1.00 0.00 C ATOM 410 CG LYS A 28 -16.196 0.746 -2.577 1.00 0.00 C ATOM 411 CD LYS A 28 -14.740 0.329 -2.462 1.00 0.00 C ATOM 412 CE LYS A 28 -14.343 -0.622 -3.582 1.00 0.00 C ATOM 413 NZ LYS A 28 -13.849 0.110 -4.781 1.00 0.00 N ATOM 0 H LYS A 28 -17.745 3.695 -2.136 1.00 0.00 H new ATOM 0 HA LYS A 28 -14.954 2.946 -2.019 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -17.406 2.200 -3.575 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -15.858 1.906 -4.342 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -16.615 0.885 -1.580 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -16.767 -0.051 -3.054 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -14.104 1.213 -2.491 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -14.573 -0.152 -1.498 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -13.568 -1.300 -3.225 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -15.200 -1.236 -3.859 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -14.432 -0.141 -5.605 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -13.911 1.134 -4.612 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -12.859 -0.152 -4.964 1.00 0.00 H new ATOM 427 N LYS A 29 -16.074 5.086 -4.240 1.00 0.00 N ATOM 428 CA LYS A 29 -15.667 6.068 -5.239 1.00 0.00 C ATOM 429 C LYS A 29 -15.945 7.487 -4.751 1.00 0.00 C ATOM 430 O LYS A 29 -17.028 7.778 -4.244 1.00 0.00 O ATOM 431 CB LYS A 29 -16.400 5.818 -6.558 1.00 0.00 C ATOM 432 CG LYS A 29 -15.902 4.595 -7.309 1.00 0.00 C ATOM 433 CD LYS A 29 -14.741 4.939 -8.227 1.00 0.00 C ATOM 434 CE LYS A 29 -14.703 4.028 -9.444 1.00 0.00 C ATOM 435 NZ LYS A 29 -13.318 3.850 -9.961 1.00 0.00 N ATOM 0 H LYS A 29 -17.063 5.120 -3.995 1.00 0.00 H new ATOM 0 HA LYS A 29 -14.594 5.962 -5.401 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -17.465 5.701 -6.356 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -16.291 6.695 -7.196 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -15.590 3.832 -6.596 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -16.717 4.170 -7.895 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -14.827 5.976 -8.550 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -13.804 4.853 -7.677 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -15.121 3.056 -9.183 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -15.333 4.445 -10.230 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -13.340 3.792 -10.999 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -12.733 4.660 -9.672 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -12.913 2.974 -9.573 1.00 0.00 H new ATOM 449 N VAL A 30 -14.961 8.365 -4.910 1.00 0.00 N ATOM 450 CA VAL A 30 -15.100 9.754 -4.489 1.00 0.00 C ATOM 451 C VAL A 30 -14.789 10.710 -5.635 1.00 0.00 C ATOM 452 O VAL A 30 -13.896 10.458 -6.444 1.00 0.00 O ATOM 453 CB VAL A 30 -14.174 10.076 -3.301 1.00 0.00 C ATOM 454 CG1 VAL A 30 -12.724 9.794 -3.662 1.00 0.00 C ATOM 455 CG2 VAL A 30 -14.353 11.522 -2.864 1.00 0.00 C ATOM 0 H VAL A 30 -14.058 8.139 -5.328 1.00 0.00 H new ATOM 0 HA VAL A 30 -16.136 9.888 -4.179 1.00 0.00 H new ATOM 0 HB VAL A 30 -14.446 9.432 -2.465 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -12.085 10.027 -2.810 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -12.612 8.741 -3.922 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -12.434 10.411 -4.513 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -13.691 11.733 -2.024 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -14.109 12.186 -3.693 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -15.387 11.685 -2.561 1.00 0.00 H new ATOM 465 N LYS A 31 -15.532 11.810 -5.699 1.00 0.00 N ATOM 466 CA LYS A 31 -15.336 12.807 -6.745 1.00 0.00 C ATOM 467 C LYS A 31 -14.661 14.056 -6.186 1.00 0.00 C ATOM 468 O LYS A 31 -15.330 15.015 -5.801 1.00 0.00 O ATOM 469 CB LYS A 31 -16.677 13.180 -7.380 1.00 0.00 C ATOM 470 CG LYS A 31 -16.563 14.240 -8.462 1.00 0.00 C ATOM 471 CD LYS A 31 -16.279 13.622 -9.821 1.00 0.00 C ATOM 472 CE LYS A 31 -16.645 14.571 -10.952 1.00 0.00 C ATOM 473 NZ LYS A 31 -18.113 14.807 -11.025 1.00 0.00 N ATOM 0 H LYS A 31 -16.276 12.034 -5.038 1.00 0.00 H new ATOM 0 HA LYS A 31 -14.688 12.375 -7.507 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -17.129 12.285 -7.806 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -17.351 13.538 -6.602 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -17.488 14.814 -8.509 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -15.767 14.939 -8.206 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -15.223 13.362 -9.890 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -16.843 12.695 -9.925 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -16.131 15.522 -10.809 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -16.296 14.159 -11.899 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -18.368 15.113 -11.986 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -18.618 13.927 -10.797 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -18.380 15.546 -10.344 1.00 0.00 H new ATOM 487 N HIS A 32 -13.332 14.037 -6.147 1.00 0.00 N ATOM 488 CA HIS A 32 -12.567 15.170 -5.637 1.00 0.00 C ATOM 489 C HIS A 32 -12.566 16.320 -6.640 1.00 0.00 C ATOM 490 O HIS A 32 -12.803 16.118 -7.831 1.00 0.00 O ATOM 491 CB HIS A 32 -11.131 14.745 -5.329 1.00 0.00 C ATOM 492 CG HIS A 32 -10.485 15.557 -4.249 1.00 0.00 C ATOM 493 ND1 HIS A 32 -9.560 16.547 -4.504 1.00 0.00 N ATOM 494 CD2 HIS A 32 -10.636 15.523 -2.905 1.00 0.00 C ATOM 495 CE1 HIS A 32 -9.168 17.086 -3.363 1.00 0.00 C ATOM 496 NE2 HIS A 32 -9.807 16.482 -2.377 1.00 0.00 N ATOM 0 H HIS A 32 -12.763 13.251 -6.462 1.00 0.00 H new ATOM 0 HA HIS A 32 -13.041 15.513 -4.718 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -11.127 13.695 -5.035 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -10.534 14.824 -6.238 1.00 0.00 H new ATOM 0 HD1 HIS A 32 -9.230 16.821 -5.429 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -11.288 14.864 -2.350 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -8.448 17.884 -3.255 1.00 0.00 H new ATOM 504 N VAL A 33 -12.297 17.526 -6.150 1.00 0.00 N ATOM 505 CA VAL A 33 -12.265 18.708 -7.003 1.00 0.00 C ATOM 506 C VAL A 33 -10.982 18.757 -7.825 1.00 0.00 C ATOM 507 O VAL A 33 -11.010 19.040 -9.023 1.00 0.00 O ATOM 508 CB VAL A 33 -12.381 20.001 -6.175 1.00 0.00 C ATOM 509 CG1 VAL A 33 -11.243 20.096 -5.170 1.00 0.00 C ATOM 510 CG2 VAL A 33 -12.401 21.218 -7.087 1.00 0.00 C ATOM 0 H VAL A 33 -12.098 17.710 -5.167 1.00 0.00 H new ATOM 0 HA VAL A 33 -13.121 18.638 -7.674 1.00 0.00 H new ATOM 0 HB VAL A 33 -13.320 19.974 -5.622 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -11.342 21.016 -4.594 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -11.281 19.240 -4.496 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -10.290 20.100 -5.699 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -12.483 22.123 -6.485 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -11.480 21.252 -7.669 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -13.254 21.153 -7.762 1.00 0.00 H new ATOM 520 N LEU A 34 -9.858 18.480 -7.173 1.00 0.00 N ATOM 521 CA LEU A 34 -8.562 18.492 -7.844 1.00 0.00 C ATOM 522 C LEU A 34 -8.497 17.415 -8.921 1.00 0.00 C ATOM 523 O LEU A 34 -7.765 17.547 -9.903 1.00 0.00 O ATOM 524 CB LEU A 34 -7.438 18.282 -6.828 1.00 0.00 C ATOM 525 CG LEU A 34 -7.357 19.306 -5.695 1.00 0.00 C ATOM 526 CD1 LEU A 34 -6.591 18.735 -4.512 1.00 0.00 C ATOM 527 CD2 LEU A 34 -6.706 20.592 -6.183 1.00 0.00 C ATOM 0 H LEU A 34 -9.818 18.245 -6.181 1.00 0.00 H new ATOM 0 HA LEU A 34 -8.436 19.464 -8.320 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -7.554 17.291 -6.388 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -6.488 18.285 -7.362 1.00 0.00 H new ATOM 0 HG LEU A 34 -8.371 19.537 -5.368 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -6.544 19.478 -3.716 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -7.099 17.843 -4.146 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -5.580 18.474 -4.825 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -6.657 21.309 -5.363 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -5.698 20.378 -6.538 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -7.296 21.012 -6.998 1.00 0.00 H new ATOM 539 N HIS A 35 -9.268 16.349 -8.733 1.00 0.00 N ATOM 540 CA HIS A 35 -9.300 15.249 -9.691 1.00 0.00 C ATOM 541 C HIS A 35 -10.726 14.982 -10.164 1.00 0.00 C ATOM 542 O HIS A 35 -11.074 13.852 -10.505 1.00 0.00 O ATOM 543 CB HIS A 35 -8.711 13.984 -9.066 1.00 0.00 C ATOM 544 CG HIS A 35 -7.992 13.110 -10.047 1.00 0.00 C ATOM 545 ND1 HIS A 35 -6.744 13.412 -10.550 1.00 0.00 N ATOM 546 CD2 HIS A 35 -8.352 11.937 -10.618 1.00 0.00 C ATOM 547 CE1 HIS A 35 -6.368 12.463 -11.388 1.00 0.00 C ATOM 548 NE2 HIS A 35 -7.326 11.555 -11.447 1.00 0.00 N ATOM 0 H HIS A 35 -9.879 16.223 -7.926 1.00 0.00 H new ATOM 0 HA HIS A 35 -8.698 15.533 -10.554 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -8.021 14.269 -8.272 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -9.513 13.411 -8.601 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -9.275 11.401 -10.452 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -5.436 12.434 -11.933 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -7.307 10.708 -12.016 1.00 0.00 H new ATOM 556 N GLU A 36 -11.545 16.028 -10.179 1.00 0.00 N ATOM 557 CA GLU A 36 -12.933 15.905 -10.608 1.00 0.00 C ATOM 558 C GLU A 36 -13.040 15.042 -11.863 1.00 0.00 C ATOM 559 O GLU A 36 -13.987 14.272 -12.019 1.00 0.00 O ATOM 560 CB GLU A 36 -13.533 17.287 -10.874 1.00 0.00 C ATOM 561 CG GLU A 36 -12.976 17.964 -12.115 1.00 0.00 C ATOM 562 CD GLU A 36 -13.772 17.639 -13.364 1.00 0.00 C ATOM 563 OE1 GLU A 36 -14.491 16.617 -13.360 1.00 0.00 O ATOM 564 OE2 GLU A 36 -13.677 18.405 -14.345 1.00 0.00 O ATOM 0 H GLU A 36 -11.272 16.970 -9.899 1.00 0.00 H new ATOM 0 HA GLU A 36 -13.492 15.422 -9.807 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -14.614 17.191 -10.977 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -13.351 17.925 -10.009 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -12.970 19.043 -11.963 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -11.940 17.656 -12.258 1.00 0.00 H new ATOM 571 N GLU A 37 -12.062 15.179 -12.753 1.00 0.00 N ATOM 572 CA GLU A 37 -12.047 14.413 -13.994 1.00 0.00 C ATOM 573 C GLU A 37 -12.641 13.023 -13.783 1.00 0.00 C ATOM 574 O GLU A 37 -13.525 12.594 -14.525 1.00 0.00 O ATOM 575 CB GLU A 37 -10.618 14.293 -14.528 1.00 0.00 C ATOM 576 CG GLU A 37 -10.127 15.544 -15.238 1.00 0.00 C ATOM 577 CD GLU A 37 -11.160 16.120 -16.186 1.00 0.00 C ATOM 578 OE1 GLU A 37 -11.633 15.376 -17.071 1.00 0.00 O ATOM 579 OE2 GLU A 37 -11.496 17.314 -16.044 1.00 0.00 O ATOM 0 H GLU A 37 -11.271 15.812 -12.638 1.00 0.00 H new ATOM 0 HA GLU A 37 -12.657 14.943 -14.725 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -9.947 14.069 -13.699 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -10.566 13.450 -15.217 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -9.860 16.297 -14.496 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -9.220 15.309 -15.794 1.00 0.00 H new ATOM 586 N HIS A 38 -12.148 12.324 -12.765 1.00 0.00 N ATOM 587 CA HIS A 38 -12.629 10.982 -12.456 1.00 0.00 C ATOM 588 C HIS A 38 -12.815 10.805 -10.952 1.00 0.00 C ATOM 589 O HIS A 38 -12.319 11.604 -10.158 1.00 0.00 O ATOM 590 CB HIS A 38 -11.654 9.932 -12.988 1.00 0.00 C ATOM 591 CG HIS A 38 -10.951 10.349 -14.243 1.00 0.00 C ATOM 592 ND1 HIS A 38 -9.581 10.287 -14.394 1.00 0.00 N ATOM 593 CD2 HIS A 38 -11.435 10.835 -15.410 1.00 0.00 C ATOM 594 CE1 HIS A 38 -9.254 10.718 -15.599 1.00 0.00 C ATOM 595 NE2 HIS A 38 -10.361 11.056 -16.236 1.00 0.00 N ATOM 0 H HIS A 38 -11.417 12.664 -12.141 1.00 0.00 H new ATOM 0 HA HIS A 38 -13.595 10.848 -12.942 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -10.911 9.716 -12.220 1.00 0.00 H new ATOM 0 HB3 HIS A 38 -12.197 9.006 -13.176 1.00 0.00 H new ATOM 0 HD1 HIS A 38 -8.924 9.960 -13.686 1.00 0.00 H new ATOM 0 HD2 HIS A 38 -12.473 11.015 -15.647 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -8.252 10.783 -15.996 1.00 0.00 H new ATOM 603 N GLU A 39 -13.534 9.754 -10.569 1.00 0.00 N ATOM 604 CA GLU A 39 -13.786 9.475 -9.160 1.00 0.00 C ATOM 605 C GLU A 39 -12.802 8.438 -8.627 1.00 0.00 C ATOM 606 O GLU A 39 -12.831 7.274 -9.028 1.00 0.00 O ATOM 607 CB GLU A 39 -15.221 8.981 -8.964 1.00 0.00 C ATOM 608 CG GLU A 39 -16.229 10.101 -8.769 1.00 0.00 C ATOM 609 CD GLU A 39 -17.590 9.591 -8.335 1.00 0.00 C ATOM 610 OE1 GLU A 39 -17.653 8.484 -7.760 1.00 0.00 O ATOM 611 OE2 GLU A 39 -18.592 10.299 -8.570 1.00 0.00 O ATOM 0 H GLU A 39 -13.952 9.083 -11.214 1.00 0.00 H new ATOM 0 HA GLU A 39 -13.649 10.401 -8.602 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -15.513 8.387 -9.830 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -15.254 8.319 -8.098 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -15.851 10.799 -8.022 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -16.334 10.657 -9.701 1.00 0.00 H new ATOM 618 N LEU A 40 -11.932 8.868 -7.720 1.00 0.00 N ATOM 619 CA LEU A 40 -10.937 7.978 -7.131 1.00 0.00 C ATOM 620 C LEU A 40 -11.594 6.715 -6.583 1.00 0.00 C ATOM 621 O LEU A 40 -12.819 6.613 -6.533 1.00 0.00 O ATOM 622 CB LEU A 40 -10.178 8.698 -6.014 1.00 0.00 C ATOM 623 CG LEU A 40 -9.404 9.950 -6.428 1.00 0.00 C ATOM 624 CD1 LEU A 40 -8.670 9.715 -7.739 1.00 0.00 C ATOM 625 CD2 LEU A 40 -10.342 11.142 -6.546 1.00 0.00 C ATOM 0 H LEU A 40 -11.895 9.828 -7.376 1.00 0.00 H new ATOM 0 HA LEU A 40 -10.234 7.690 -7.913 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -10.891 8.976 -5.238 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -9.477 7.994 -5.565 1.00 0.00 H new ATOM 0 HG LEU A 40 -8.666 10.169 -5.657 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -8.125 10.617 -8.018 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -7.969 8.889 -7.620 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -9.390 9.470 -8.520 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -9.774 12.024 -6.841 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -11.104 10.933 -7.297 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -10.821 11.324 -5.584 1.00 0.00 H new ATOM 637 N GLU A 41 -10.770 5.757 -6.172 1.00 0.00 N ATOM 638 CA GLU A 41 -11.271 4.501 -5.627 1.00 0.00 C ATOM 639 C GLU A 41 -10.499 4.106 -4.371 1.00 0.00 C ATOM 640 O GLU A 41 -9.387 3.581 -4.452 1.00 0.00 O ATOM 641 CB GLU A 41 -11.170 3.388 -6.672 1.00 0.00 C ATOM 642 CG GLU A 41 -12.238 2.317 -6.527 1.00 0.00 C ATOM 643 CD GLU A 41 -12.157 1.262 -7.613 1.00 0.00 C ATOM 644 OE1 GLU A 41 -11.243 0.413 -7.549 1.00 0.00 O ATOM 645 OE2 GLU A 41 -13.008 1.285 -8.526 1.00 0.00 O ATOM 0 H GLU A 41 -9.753 5.826 -6.206 1.00 0.00 H new ATOM 0 HA GLU A 41 -12.318 4.644 -5.359 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -11.241 3.828 -7.667 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -10.188 2.921 -6.600 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -12.138 1.839 -5.553 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -13.222 2.785 -6.553 1.00 0.00 H new ATOM 652 N LEU A 42 -11.095 4.362 -3.212 1.00 0.00 N ATOM 653 CA LEU A 42 -10.464 4.034 -1.938 1.00 0.00 C ATOM 654 C LEU A 42 -9.640 2.755 -2.052 1.00 0.00 C ATOM 655 O LEU A 42 -10.181 1.650 -2.016 1.00 0.00 O ATOM 656 CB LEU A 42 -11.524 3.876 -0.847 1.00 0.00 C ATOM 657 CG LEU A 42 -11.018 3.934 0.594 1.00 0.00 C ATOM 658 CD1 LEU A 42 -10.498 5.325 0.922 1.00 0.00 C ATOM 659 CD2 LEU A 42 -12.120 3.533 1.563 1.00 0.00 C ATOM 0 H LEU A 42 -12.014 4.796 -3.128 1.00 0.00 H new ATOM 0 HA LEU A 42 -9.796 4.852 -1.670 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -12.272 4.657 -0.980 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -12.030 2.922 -0.995 1.00 0.00 H new ATOM 0 HG LEU A 42 -10.195 3.227 0.698 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -10.142 5.347 1.952 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -9.678 5.575 0.249 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -11.301 6.052 0.800 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -11.742 3.580 2.584 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -12.964 4.215 1.457 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -12.445 2.516 1.343 1.00 0.00 H new ATOM 671 N THR A 43 -8.327 2.913 -2.187 1.00 0.00 N ATOM 672 CA THR A 43 -7.428 1.772 -2.305 1.00 0.00 C ATOM 673 C THR A 43 -6.559 1.626 -1.061 1.00 0.00 C ATOM 674 O THR A 43 -6.085 2.617 -0.505 1.00 0.00 O ATOM 675 CB THR A 43 -6.519 1.898 -3.541 1.00 0.00 C ATOM 676 OG1 THR A 43 -7.286 1.714 -4.736 1.00 0.00 O ATOM 677 CG2 THR A 43 -5.394 0.875 -3.492 1.00 0.00 C ATOM 0 H THR A 43 -7.863 3.821 -2.217 1.00 0.00 H new ATOM 0 HA THR A 43 -8.054 0.886 -2.413 1.00 0.00 H new ATOM 0 HB THR A 43 -6.082 2.896 -3.542 1.00 0.00 H new ATOM 0 HG1 THR A 43 -8.042 2.337 -4.738 1.00 0.00 H new ATOM 0 HG21 THR A 43 -4.765 0.983 -4.376 1.00 0.00 H new ATOM 0 HG22 THR A 43 -4.793 1.037 -2.597 1.00 0.00 H new ATOM 0 HG23 THR A 43 -5.816 -0.130 -3.468 1.00 0.00 H new ATOM 685 N ARG A 44 -6.354 0.386 -0.630 1.00 0.00 N ATOM 686 CA ARG A 44 -5.542 0.112 0.549 1.00 0.00 C ATOM 687 C ARG A 44 -4.085 0.496 0.307 1.00 0.00 C ATOM 688 O ARG A 44 -3.444 -0.007 -0.615 1.00 0.00 O ATOM 689 CB ARG A 44 -5.634 -1.368 0.925 1.00 0.00 C ATOM 690 CG ARG A 44 -6.779 -1.686 1.872 1.00 0.00 C ATOM 691 CD ARG A 44 -6.652 -0.918 3.178 1.00 0.00 C ATOM 692 NE ARG A 44 -5.260 -0.785 3.601 1.00 0.00 N ATOM 693 CZ ARG A 44 -4.514 -1.806 4.006 1.00 0.00 C ATOM 694 NH1 ARG A 44 -5.023 -3.030 4.044 1.00 0.00 N ATOM 695 NH2 ARG A 44 -3.255 -1.605 4.376 1.00 0.00 N ATOM 0 H ARG A 44 -6.739 -0.445 -1.080 1.00 0.00 H new ATOM 0 HA ARG A 44 -5.927 0.714 1.372 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -5.751 -1.958 0.016 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -4.696 -1.676 1.387 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -7.727 -1.439 1.394 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -6.795 -2.756 2.078 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -7.091 0.073 3.060 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -7.220 -1.429 3.956 1.00 0.00 H new ATOM 0 HE ARG A 44 -4.838 0.143 3.584 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -5.990 -3.189 3.762 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -4.447 -3.812 4.356 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -2.859 -0.665 4.349 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -2.683 -2.390 4.687 1.00 0.00 H new ATOM 709 N VAL A 45 -3.568 1.393 1.142 1.00 0.00 N ATOM 710 CA VAL A 45 -2.188 1.845 1.020 1.00 0.00 C ATOM 711 C VAL A 45 -1.539 2.007 2.390 1.00 0.00 C ATOM 712 O VAL A 45 -2.143 2.555 3.311 1.00 0.00 O ATOM 713 CB VAL A 45 -2.100 3.182 0.261 1.00 0.00 C ATOM 714 CG1 VAL A 45 -0.649 3.597 0.074 1.00 0.00 C ATOM 715 CG2 VAL A 45 -2.811 3.081 -1.080 1.00 0.00 C ATOM 0 H VAL A 45 -4.085 1.821 1.910 1.00 0.00 H new ATOM 0 HA VAL A 45 -1.654 1.080 0.456 1.00 0.00 H new ATOM 0 HB VAL A 45 -2.598 3.949 0.854 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -0.608 4.544 -0.464 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -0.175 3.713 1.049 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -0.122 2.832 -0.497 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -2.739 4.035 -1.603 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -2.344 2.301 -1.682 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -3.860 2.835 -0.918 1.00 0.00 H new ATOM 725 N GLN A 46 -0.306 1.527 2.515 1.00 0.00 N ATOM 726 CA GLN A 46 0.425 1.619 3.774 1.00 0.00 C ATOM 727 C GLN A 46 0.808 3.064 4.076 1.00 0.00 C ATOM 728 O GLN A 46 0.571 3.564 5.176 1.00 0.00 O ATOM 729 CB GLN A 46 1.679 0.746 3.724 1.00 0.00 C ATOM 730 CG GLN A 46 2.665 1.032 4.846 1.00 0.00 C ATOM 731 CD GLN A 46 3.696 -0.066 5.012 1.00 0.00 C ATOM 732 OE1 GLN A 46 3.353 -1.243 5.134 1.00 0.00 O ATOM 733 NE2 GLN A 46 4.969 0.312 5.016 1.00 0.00 N ATOM 0 H GLN A 46 0.208 1.071 1.761 1.00 0.00 H new ATOM 0 HA GLN A 46 -0.227 1.261 4.571 1.00 0.00 H new ATOM 0 HB2 GLN A 46 1.384 -0.302 3.769 1.00 0.00 H new ATOM 0 HB3 GLN A 46 2.178 0.896 2.766 1.00 0.00 H new ATOM 0 HG2 GLN A 46 3.174 1.975 4.646 1.00 0.00 H new ATOM 0 HG3 GLN A 46 2.119 1.157 5.781 1.00 0.00 H new ATOM 0 HE21 GLN A 46 5.209 1.298 4.912 1.00 0.00 H new ATOM 0 HE22 GLN A 46 5.707 -0.384 5.123 1.00 0.00 H new ATOM 742 N VAL A 47 1.404 3.731 3.092 1.00 0.00 N ATOM 743 CA VAL A 47 1.820 5.119 3.253 1.00 0.00 C ATOM 744 C VAL A 47 1.798 5.857 1.919 1.00 0.00 C ATOM 745 O VAL A 47 2.055 5.269 0.868 1.00 0.00 O ATOM 746 CB VAL A 47 3.234 5.215 3.857 1.00 0.00 C ATOM 747 CG1 VAL A 47 3.823 6.598 3.621 1.00 0.00 C ATOM 748 CG2 VAL A 47 3.202 4.885 5.341 1.00 0.00 C ATOM 0 H VAL A 47 1.609 3.333 2.176 1.00 0.00 H new ATOM 0 HA VAL A 47 1.109 5.585 3.935 1.00 0.00 H new ATOM 0 HB VAL A 47 3.873 4.485 3.360 1.00 0.00 H new ATOM 0 HG11 VAL A 47 4.822 6.647 4.055 1.00 0.00 H new ATOM 0 HG12 VAL A 47 3.883 6.790 2.550 1.00 0.00 H new ATOM 0 HG13 VAL A 47 3.187 7.349 4.089 1.00 0.00 H new ATOM 0 HG21 VAL A 47 4.209 4.958 5.752 1.00 0.00 H new ATOM 0 HG22 VAL A 47 2.548 5.589 5.856 1.00 0.00 H new ATOM 0 HG23 VAL A 47 2.826 3.872 5.480 1.00 0.00 H new ATOM 758 N TYR A 48 1.491 7.149 1.969 1.00 0.00 N ATOM 759 CA TYR A 48 1.433 7.967 0.764 1.00 0.00 C ATOM 760 C TYR A 48 1.482 9.452 1.111 1.00 0.00 C ATOM 761 O TYR A 48 1.651 9.826 2.273 1.00 0.00 O ATOM 762 CB TYR A 48 0.161 7.659 -0.028 1.00 0.00 C ATOM 763 CG TYR A 48 -1.111 7.989 0.719 1.00 0.00 C ATOM 764 CD1 TYR A 48 -1.557 7.184 1.760 1.00 0.00 C ATOM 765 CD2 TYR A 48 -1.867 9.105 0.384 1.00 0.00 C ATOM 766 CE1 TYR A 48 -2.720 7.482 2.445 1.00 0.00 C ATOM 767 CE2 TYR A 48 -3.030 9.411 1.063 1.00 0.00 C ATOM 768 CZ TYR A 48 -3.453 8.596 2.093 1.00 0.00 C ATOM 769 OH TYR A 48 -4.611 8.896 2.773 1.00 0.00 O ATOM 0 H TYR A 48 1.279 7.652 2.831 1.00 0.00 H new ATOM 0 HA TYR A 48 2.301 7.726 0.151 1.00 0.00 H new ATOM 0 HB2 TYR A 48 0.180 8.220 -0.962 1.00 0.00 H new ATOM 0 HB3 TYR A 48 0.154 6.601 -0.291 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -0.985 6.311 2.039 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -1.539 9.745 -0.422 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -3.053 6.846 3.252 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -3.605 10.283 0.789 1.00 0.00 H new ATOM 0 HH TYR A 48 -5.081 8.067 3.001 1.00 0.00 H new ATOM 779 N THR A 49 1.333 10.296 0.095 1.00 0.00 N ATOM 780 CA THR A 49 1.360 11.740 0.291 1.00 0.00 C ATOM 781 C THR A 49 0.141 12.404 -0.341 1.00 0.00 C ATOM 782 O THR A 49 0.058 12.538 -1.563 1.00 0.00 O ATOM 783 CB THR A 49 2.636 12.364 -0.304 1.00 0.00 C ATOM 784 OG1 THR A 49 3.785 11.615 0.108 1.00 0.00 O ATOM 785 CG2 THR A 49 2.785 13.813 0.134 1.00 0.00 C ATOM 0 H THR A 49 1.192 10.004 -0.872 1.00 0.00 H new ATOM 0 HA THR A 49 1.348 11.913 1.367 1.00 0.00 H new ATOM 0 HB THR A 49 2.555 12.336 -1.391 1.00 0.00 H new ATOM 0 HG1 THR A 49 4.592 12.017 -0.276 1.00 0.00 H new ATOM 0 HG21 THR A 49 3.693 14.232 -0.299 1.00 0.00 H new ATOM 0 HG22 THR A 49 1.923 14.386 -0.206 1.00 0.00 H new ATOM 0 HG23 THR A 49 2.846 13.860 1.221 1.00 0.00 H new ATOM 793 N CYS A 50 -0.802 12.818 0.497 1.00 0.00 N ATOM 794 CA CYS A 50 -2.017 13.469 0.021 1.00 0.00 C ATOM 795 C CYS A 50 -1.691 14.783 -0.683 1.00 0.00 C ATOM 796 O CYS A 50 -0.874 15.569 -0.204 1.00 0.00 O ATOM 797 CB CYS A 50 -2.974 13.726 1.187 1.00 0.00 C ATOM 798 SG CYS A 50 -4.536 14.528 0.704 1.00 0.00 S ATOM 0 H CYS A 50 -0.749 12.714 1.510 1.00 0.00 H new ATOM 0 HA CYS A 50 -2.498 12.803 -0.695 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -3.200 12.777 1.673 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -2.471 14.350 1.925 1.00 0.00 H new ATOM 0 HG CYS A 50 -5.537 13.865 1.203 1.00 0.00 H new ATOM 803 N ASP A 51 -2.334 15.013 -1.822 1.00 0.00 N ATOM 804 CA ASP A 51 -2.114 16.232 -2.592 1.00 0.00 C ATOM 805 C ASP A 51 -3.237 17.236 -2.353 1.00 0.00 C ATOM 806 O ASP A 51 -3.612 17.990 -3.251 1.00 0.00 O ATOM 807 CB ASP A 51 -2.013 15.907 -4.083 1.00 0.00 C ATOM 808 CG ASP A 51 -1.188 16.927 -4.843 1.00 0.00 C ATOM 809 OD1 ASP A 51 -1.540 18.124 -4.800 1.00 0.00 O ATOM 810 OD2 ASP A 51 -0.192 16.528 -5.482 1.00 0.00 O ATOM 0 H ASP A 51 -3.012 14.371 -2.233 1.00 0.00 H new ATOM 0 HA ASP A 51 -1.176 16.678 -2.260 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -1.569 14.919 -4.207 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -3.015 15.862 -4.511 1.00 0.00 H new ATOM 815 N LYS A 52 -3.771 17.240 -1.136 1.00 0.00 N ATOM 816 CA LYS A 52 -4.851 18.151 -0.777 1.00 0.00 C ATOM 817 C LYS A 52 -4.504 18.938 0.482 1.00 0.00 C ATOM 818 O LYS A 52 -4.483 20.169 0.472 1.00 0.00 O ATOM 819 CB LYS A 52 -6.152 17.373 -0.563 1.00 0.00 C ATOM 820 CG LYS A 52 -7.383 18.259 -0.480 1.00 0.00 C ATOM 821 CD LYS A 52 -8.506 17.582 0.289 1.00 0.00 C ATOM 822 CE LYS A 52 -9.678 18.526 0.509 1.00 0.00 C ATOM 823 NZ LYS A 52 -10.649 17.983 1.499 1.00 0.00 N ATOM 0 H LYS A 52 -3.473 16.622 -0.381 1.00 0.00 H new ATOM 0 HA LYS A 52 -4.986 18.855 -1.598 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -6.280 16.663 -1.380 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -6.071 16.791 0.355 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -7.123 19.200 0.006 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -7.725 18.503 -1.486 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -8.844 16.702 -0.258 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -8.131 17.235 1.252 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -9.307 19.491 0.855 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -10.186 18.702 -0.439 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -11.433 18.655 1.621 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -11.022 17.075 1.157 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -10.171 17.839 2.411 1.00 0.00 H new ATOM 837 N CYS A 53 -4.229 18.220 1.566 1.00 0.00 N ATOM 838 CA CYS A 53 -3.881 18.850 2.834 1.00 0.00 C ATOM 839 C CYS A 53 -2.382 18.742 3.101 1.00 0.00 C ATOM 840 O CYS A 53 -1.881 19.263 4.097 1.00 0.00 O ATOM 841 CB CYS A 53 -4.662 18.204 3.980 1.00 0.00 C ATOM 842 SG CYS A 53 -4.307 16.433 4.217 1.00 0.00 S ATOM 0 H CYS A 53 -4.240 17.200 1.591 1.00 0.00 H new ATOM 0 HA CYS A 53 -4.147 19.905 2.772 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -4.436 18.736 4.904 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -5.729 18.328 3.794 1.00 0.00 H new ATOM 0 HG CYS A 53 -5.404 15.749 4.081 1.00 0.00 H new ATOM 847 N GLU A 54 -1.674 18.063 2.204 1.00 0.00 N ATOM 848 CA GLU A 54 -0.233 17.887 2.344 1.00 0.00 C ATOM 849 C GLU A 54 0.093 17.000 3.542 1.00 0.00 C ATOM 850 O GLU A 54 0.979 17.314 4.336 1.00 0.00 O ATOM 851 CB GLU A 54 0.456 19.245 2.498 1.00 0.00 C ATOM 852 CG GLU A 54 0.176 20.203 1.353 1.00 0.00 C ATOM 853 CD GLU A 54 0.669 21.609 1.635 1.00 0.00 C ATOM 854 OE1 GLU A 54 1.532 21.769 2.523 1.00 0.00 O ATOM 855 OE2 GLU A 54 0.193 22.550 0.965 1.00 0.00 O ATOM 0 H GLU A 54 -2.074 17.626 1.374 1.00 0.00 H new ATOM 0 HA GLU A 54 0.137 17.400 1.442 1.00 0.00 H new ATOM 0 HB2 GLU A 54 0.131 19.704 3.432 1.00 0.00 H new ATOM 0 HB3 GLU A 54 1.532 19.090 2.576 1.00 0.00 H new ATOM 0 HG2 GLU A 54 0.653 19.830 0.447 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -0.897 20.230 1.161 1.00 0.00 H new ATOM 862 N GLU A 55 -0.631 15.892 3.665 1.00 0.00 N ATOM 863 CA GLU A 55 -0.420 14.960 4.767 1.00 0.00 C ATOM 864 C GLU A 55 -0.183 13.546 4.245 1.00 0.00 C ATOM 865 O GLU A 55 -0.351 13.276 3.056 1.00 0.00 O ATOM 866 CB GLU A 55 -1.623 14.973 5.712 1.00 0.00 C ATOM 867 CG GLU A 55 -1.716 16.229 6.562 1.00 0.00 C ATOM 868 CD GLU A 55 -0.667 16.273 7.655 1.00 0.00 C ATOM 869 OE1 GLU A 55 -0.242 15.191 8.113 1.00 0.00 O ATOM 870 OE2 GLU A 55 -0.270 17.388 8.054 1.00 0.00 O ATOM 0 H GLU A 55 -1.368 15.618 3.016 1.00 0.00 H new ATOM 0 HA GLU A 55 0.466 15.279 5.315 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -2.536 14.873 5.125 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -1.569 14.104 6.368 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -1.606 17.105 5.923 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -2.707 16.286 7.012 1.00 0.00 H new ATOM 877 N GLU A 56 0.208 12.648 5.144 1.00 0.00 N ATOM 878 CA GLU A 56 0.470 11.262 4.774 1.00 0.00 C ATOM 879 C GLU A 56 -0.522 10.322 5.454 1.00 0.00 C ATOM 880 O GLU A 56 -0.602 10.268 6.680 1.00 0.00 O ATOM 881 CB GLU A 56 1.900 10.871 5.151 1.00 0.00 C ATOM 882 CG GLU A 56 2.116 9.370 5.246 1.00 0.00 C ATOM 883 CD GLU A 56 3.412 9.011 5.946 1.00 0.00 C ATOM 884 OE1 GLU A 56 4.431 9.687 5.691 1.00 0.00 O ATOM 885 OE2 GLU A 56 3.408 8.054 6.749 1.00 0.00 O ATOM 0 H GLU A 56 0.350 12.855 6.133 1.00 0.00 H new ATOM 0 HA GLU A 56 0.350 11.172 3.694 1.00 0.00 H new ATOM 0 HB2 GLU A 56 2.587 11.282 4.411 1.00 0.00 H new ATOM 0 HB3 GLU A 56 2.152 11.327 6.108 1.00 0.00 H new ATOM 0 HG2 GLU A 56 1.281 8.920 5.782 1.00 0.00 H new ATOM 0 HG3 GLU A 56 2.118 8.943 4.243 1.00 0.00 H new ATOM 892 N GLY A 57 -1.276 9.582 4.646 1.00 0.00 N ATOM 893 CA GLY A 57 -2.252 8.654 5.187 1.00 0.00 C ATOM 894 C GLY A 57 -1.692 7.256 5.356 1.00 0.00 C ATOM 895 O GLY A 57 -0.545 6.990 4.995 1.00 0.00 O ATOM 0 H GLY A 57 -1.228 9.609 3.627 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -2.602 9.021 6.152 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -3.119 8.617 4.527 1.00 0.00 H new ATOM 899 N THR A 58 -2.502 6.358 5.908 1.00 0.00 N ATOM 900 CA THR A 58 -2.080 4.980 6.127 1.00 0.00 C ATOM 901 C THR A 58 -3.273 4.031 6.113 1.00 0.00 C ATOM 902 O THR A 58 -4.345 4.359 6.620 1.00 0.00 O ATOM 903 CB THR A 58 -1.333 4.828 7.466 1.00 0.00 C ATOM 904 OG1 THR A 58 -2.197 5.181 8.552 1.00 0.00 O ATOM 905 CG2 THR A 58 -0.090 5.703 7.494 1.00 0.00 C ATOM 0 H THR A 58 -3.454 6.561 6.212 1.00 0.00 H new ATOM 0 HA THR A 58 -1.405 4.722 5.311 1.00 0.00 H new ATOM 0 HB THR A 58 -1.027 3.787 7.570 1.00 0.00 H new ATOM 0 HG1 THR A 58 -1.715 5.080 9.399 1.00 0.00 H new ATOM 0 HG21 THR A 58 0.421 5.579 8.449 1.00 0.00 H new ATOM 0 HG22 THR A 58 0.579 5.411 6.684 1.00 0.00 H new ATOM 0 HG23 THR A 58 -0.377 6.747 7.369 1.00 0.00 H new ATOM 913 N ILE A 59 -3.079 2.853 5.529 1.00 0.00 N ATOM 914 CA ILE A 59 -4.139 1.856 5.451 1.00 0.00 C ATOM 915 C ILE A 59 -5.395 2.438 4.813 1.00 0.00 C ATOM 916 O ILE A 59 -6.504 1.959 5.051 1.00 0.00 O ATOM 917 CB ILE A 59 -4.493 1.301 6.843 1.00 0.00 C ATOM 918 CG1 ILE A 59 -3.233 0.800 7.552 1.00 0.00 C ATOM 919 CG2 ILE A 59 -5.519 0.184 6.722 1.00 0.00 C ATOM 920 CD1 ILE A 59 -2.620 1.821 8.486 1.00 0.00 C ATOM 0 H ILE A 59 -2.198 2.566 5.103 1.00 0.00 H new ATOM 0 HA ILE A 59 -3.763 1.043 4.830 1.00 0.00 H new ATOM 0 HB ILE A 59 -4.927 2.104 7.439 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -3.477 -0.099 8.119 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -2.494 0.514 6.804 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -5.759 -0.198 7.714 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -6.424 0.570 6.253 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -5.110 -0.621 6.112 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -1.731 1.398 8.954 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -2.344 2.711 7.921 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -3.343 2.090 9.256 1.00 0.00 H new ATOM 932 N TRP A 60 -5.214 3.473 4.001 1.00 0.00 N ATOM 933 CA TRP A 60 -6.334 4.121 3.326 1.00 0.00 C ATOM 934 C TRP A 60 -5.851 5.273 2.452 1.00 0.00 C ATOM 935 O TRP A 60 -5.054 6.103 2.889 1.00 0.00 O ATOM 936 CB TRP A 60 -7.347 4.632 4.352 1.00 0.00 C ATOM 937 CG TRP A 60 -8.308 3.579 4.814 1.00 0.00 C ATOM 938 CD1 TRP A 60 -8.672 3.311 6.102 1.00 0.00 C ATOM 939 CD2 TRP A 60 -9.025 2.653 3.991 1.00 0.00 C ATOM 940 NE1 TRP A 60 -9.573 2.273 6.130 1.00 0.00 N ATOM 941 CE2 TRP A 60 -9.806 1.853 4.847 1.00 0.00 C ATOM 942 CE3 TRP A 60 -9.085 2.423 2.614 1.00 0.00 C ATOM 943 CZ2 TRP A 60 -10.635 0.840 4.370 1.00 0.00 C ATOM 944 CZ3 TRP A 60 -9.907 1.417 2.141 1.00 0.00 C ATOM 945 CH2 TRP A 60 -10.674 0.637 3.017 1.00 0.00 C ATOM 0 H TRP A 60 -4.303 3.882 3.794 1.00 0.00 H new ATOM 0 HA TRP A 60 -6.817 3.383 2.686 1.00 0.00 H new ATOM 0 HB2 TRP A 60 -6.811 5.028 5.215 1.00 0.00 H new ATOM 0 HB3 TRP A 60 -7.908 5.460 3.917 1.00 0.00 H new ATOM 0 HD1 TRP A 60 -8.306 3.837 6.971 1.00 0.00 H new ATOM 0 HE1 TRP A 60 -9.999 1.880 6.969 1.00 0.00 H new ATOM 0 HE3 TRP A 60 -8.499 3.021 1.931 1.00 0.00 H new ATOM 0 HZ2 TRP A 60 -11.226 0.237 5.044 1.00 0.00 H new ATOM 0 HZ3 TRP A 60 -9.959 1.229 1.079 1.00 0.00 H new ATOM 0 HH2 TRP A 60 -11.309 -0.140 2.616 1.00 0.00 H new ATOM 956 N SER A 61 -6.338 5.317 1.216 1.00 0.00 N ATOM 957 CA SER A 61 -5.953 6.366 0.280 1.00 0.00 C ATOM 958 C SER A 61 -6.697 6.214 -1.043 1.00 0.00 C ATOM 959 O SER A 61 -6.577 5.193 -1.722 1.00 0.00 O ATOM 960 CB SER A 61 -4.443 6.332 0.036 1.00 0.00 C ATOM 961 OG SER A 61 -3.985 7.560 -0.504 1.00 0.00 O ATOM 0 H SER A 61 -7.000 4.638 0.840 1.00 0.00 H new ATOM 0 HA SER A 61 -6.221 7.327 0.719 1.00 0.00 H new ATOM 0 HB2 SER A 61 -3.925 6.127 0.973 1.00 0.00 H new ATOM 0 HB3 SER A 61 -4.200 5.518 -0.647 1.00 0.00 H new ATOM 0 HG SER A 61 -3.364 7.983 0.125 1.00 0.00 H new ATOM 967 N TYR A 62 -7.465 7.235 -1.404 1.00 0.00 N ATOM 968 CA TYR A 62 -8.231 7.215 -2.644 1.00 0.00 C ATOM 969 C TYR A 62 -7.307 7.270 -3.856 1.00 0.00 C ATOM 970 O TYR A 62 -6.824 8.338 -4.235 1.00 0.00 O ATOM 971 CB TYR A 62 -9.211 8.389 -2.682 1.00 0.00 C ATOM 972 CG TYR A 62 -10.493 8.133 -1.922 1.00 0.00 C ATOM 973 CD1 TYR A 62 -11.475 7.297 -2.438 1.00 0.00 C ATOM 974 CD2 TYR A 62 -10.721 8.728 -0.687 1.00 0.00 C ATOM 975 CE1 TYR A 62 -12.647 7.061 -1.747 1.00 0.00 C ATOM 976 CE2 TYR A 62 -11.891 8.496 0.012 1.00 0.00 C ATOM 977 CZ TYR A 62 -12.851 7.662 -0.522 1.00 0.00 C ATOM 978 OH TYR A 62 -14.017 7.429 0.170 1.00 0.00 O ATOM 0 H TYR A 62 -7.574 8.088 -0.855 1.00 0.00 H new ATOM 0 HA TYR A 62 -8.792 6.281 -2.680 1.00 0.00 H new ATOM 0 HB2 TYR A 62 -8.723 9.272 -2.268 1.00 0.00 H new ATOM 0 HB3 TYR A 62 -9.453 8.616 -3.720 1.00 0.00 H new ATOM 0 HD1 TYR A 62 -11.319 6.823 -3.396 1.00 0.00 H new ATOM 0 HD2 TYR A 62 -9.972 9.382 -0.266 1.00 0.00 H new ATOM 0 HE1 TYR A 62 -13.400 6.409 -2.164 1.00 0.00 H new ATOM 0 HE2 TYR A 62 -12.052 8.965 0.971 1.00 0.00 H new ATOM 0 HH TYR A 62 -14.397 6.570 -0.110 1.00 0.00 H new ATOM 988 N HIS A 63 -7.066 6.111 -4.461 1.00 0.00 N ATOM 989 CA HIS A 63 -6.200 6.026 -5.632 1.00 0.00 C ATOM 990 C HIS A 63 -7.023 5.840 -6.904 1.00 0.00 C ATOM 991 O HIS A 63 -8.128 5.299 -6.867 1.00 0.00 O ATOM 992 CB HIS A 63 -5.210 4.871 -5.478 1.00 0.00 C ATOM 993 CG HIS A 63 -4.325 4.677 -6.671 1.00 0.00 C ATOM 994 ND1 HIS A 63 -3.247 5.490 -6.948 1.00 0.00 N ATOM 995 CD2 HIS A 63 -4.363 3.754 -7.660 1.00 0.00 C ATOM 996 CE1 HIS A 63 -2.660 5.077 -8.057 1.00 0.00 C ATOM 997 NE2 HIS A 63 -3.318 4.025 -8.509 1.00 0.00 N ATOM 0 H HIS A 63 -7.458 5.219 -4.160 1.00 0.00 H new ATOM 0 HA HIS A 63 -5.646 6.961 -5.712 1.00 0.00 H new ATOM 0 HB2 HIS A 63 -4.589 5.050 -4.601 1.00 0.00 H new ATOM 0 HB3 HIS A 63 -5.764 3.951 -5.293 1.00 0.00 H new ATOM 0 HD1 HIS A 63 -2.949 6.286 -6.385 1.00 0.00 H new ATOM 0 HD2 HIS A 63 -5.081 2.954 -7.762 1.00 0.00 H new ATOM 0 HE1 HIS A 63 -1.790 5.524 -8.516 1.00 0.00 H new ATOM 1005 N CYS A 64 -6.477 6.292 -8.027 1.00 0.00 N ATOM 1006 CA CYS A 64 -7.159 6.177 -9.310 1.00 0.00 C ATOM 1007 C CYS A 64 -6.292 5.436 -10.324 1.00 0.00 C ATOM 1008 O CYS A 64 -5.187 5.872 -10.647 1.00 0.00 O ATOM 1009 CB CYS A 64 -7.518 7.564 -9.847 1.00 0.00 C ATOM 1010 SG CYS A 64 -7.900 7.597 -11.628 1.00 0.00 S ATOM 0 H CYS A 64 -5.563 6.742 -8.075 1.00 0.00 H new ATOM 0 HA CYS A 64 -8.075 5.606 -9.156 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -8.378 7.944 -9.295 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -6.688 8.243 -9.652 1.00 0.00 H new ATOM 0 HG CYS A 64 -8.193 8.812 -11.987 1.00 0.00 H new ATOM 1015 N ASP A 65 -6.801 4.315 -10.822 1.00 0.00 N ATOM 1016 CA ASP A 65 -6.074 3.513 -11.799 1.00 0.00 C ATOM 1017 C ASP A 65 -6.192 4.120 -13.194 1.00 0.00 C ATOM 1018 O ASP A 65 -6.300 3.400 -14.186 1.00 0.00 O ATOM 1019 CB ASP A 65 -6.602 2.078 -11.807 1.00 0.00 C ATOM 1020 CG ASP A 65 -5.678 1.125 -12.541 1.00 0.00 C ATOM 1021 OD1 ASP A 65 -4.478 1.446 -12.672 1.00 0.00 O ATOM 1022 OD2 ASP A 65 -6.155 0.059 -12.982 1.00 0.00 O ATOM 0 H ASP A 65 -7.714 3.941 -10.565 1.00 0.00 H new ATOM 0 HA ASP A 65 -5.022 3.502 -11.514 1.00 0.00 H new ATOM 0 HB2 ASP A 65 -6.731 1.736 -10.780 1.00 0.00 H new ATOM 0 HB3 ASP A 65 -7.586 2.059 -12.276 1.00 0.00 H new ATOM 1027 N GLU A 66 -6.170 5.447 -13.261 1.00 0.00 N ATOM 1028 CA GLU A 66 -6.277 6.149 -14.534 1.00 0.00 C ATOM 1029 C GLU A 66 -5.249 7.274 -14.623 1.00 0.00 C ATOM 1030 O GLU A 66 -4.692 7.538 -15.689 1.00 0.00 O ATOM 1031 CB GLU A 66 -7.687 6.717 -14.713 1.00 0.00 C ATOM 1032 CG GLU A 66 -8.082 6.920 -16.166 1.00 0.00 C ATOM 1033 CD GLU A 66 -9.584 6.916 -16.368 1.00 0.00 C ATOM 1034 OE1 GLU A 66 -10.238 5.938 -15.950 1.00 0.00 O ATOM 1035 OE2 GLU A 66 -10.107 7.893 -16.944 1.00 0.00 O ATOM 0 H GLU A 66 -6.079 6.057 -12.449 1.00 0.00 H new ATOM 0 HA GLU A 66 -6.078 5.433 -15.332 1.00 0.00 H new ATOM 0 HB2 GLU A 66 -8.403 6.044 -14.241 1.00 0.00 H new ATOM 0 HB3 GLU A 66 -7.754 7.671 -14.190 1.00 0.00 H new ATOM 0 HG2 GLU A 66 -7.674 7.867 -16.521 1.00 0.00 H new ATOM 0 HG3 GLU A 66 -7.635 6.133 -16.773 1.00 0.00 H new ATOM 1042 N CYS A 67 -5.003 7.933 -13.496 1.00 0.00 N ATOM 1043 CA CYS A 67 -4.044 9.030 -13.445 1.00 0.00 C ATOM 1044 C CYS A 67 -3.039 8.820 -12.317 1.00 0.00 C ATOM 1045 O CYS A 67 -2.079 9.579 -12.178 1.00 0.00 O ATOM 1046 CB CYS A 67 -4.771 10.362 -13.254 1.00 0.00 C ATOM 1047 SG CYS A 67 -6.413 10.433 -14.041 1.00 0.00 S ATOM 0 H CYS A 67 -5.455 7.726 -12.605 1.00 0.00 H new ATOM 0 HA CYS A 67 -3.503 9.052 -14.391 1.00 0.00 H new ATOM 0 HB2 CYS A 67 -4.883 10.553 -12.187 1.00 0.00 H new ATOM 0 HB3 CYS A 67 -4.152 11.163 -13.658 1.00 0.00 H new ATOM 0 HG CYS A 67 -7.126 11.361 -13.475 1.00 0.00 H new ATOM 1052 N ASP A 68 -3.265 7.787 -11.514 1.00 0.00 N ATOM 1053 CA ASP A 68 -2.379 7.476 -10.398 1.00 0.00 C ATOM 1054 C ASP A 68 -2.450 8.562 -9.329 1.00 0.00 C ATOM 1055 O ASP A 68 -1.430 9.128 -8.936 1.00 0.00 O ATOM 1056 CB ASP A 68 -0.939 7.321 -10.891 1.00 0.00 C ATOM 1057 CG ASP A 68 -0.806 6.258 -11.964 1.00 0.00 C ATOM 1058 OD1 ASP A 68 -1.415 6.423 -13.041 1.00 0.00 O ATOM 1059 OD2 ASP A 68 -0.093 5.260 -11.725 1.00 0.00 O ATOM 0 H ASP A 68 -4.055 7.150 -11.615 1.00 0.00 H new ATOM 0 HA ASP A 68 -2.707 6.535 -9.956 1.00 0.00 H new ATOM 0 HB2 ASP A 68 -0.588 8.275 -11.283 1.00 0.00 H new ATOM 0 HB3 ASP A 68 -0.295 7.066 -10.049 1.00 0.00 H new ATOM 1064 N PHE A 69 -3.661 8.848 -8.864 1.00 0.00 N ATOM 1065 CA PHE A 69 -3.865 9.868 -7.841 1.00 0.00 C ATOM 1066 C PHE A 69 -3.918 9.242 -6.451 1.00 0.00 C ATOM 1067 O PHE A 69 -3.927 8.019 -6.309 1.00 0.00 O ATOM 1068 CB PHE A 69 -5.157 10.642 -8.114 1.00 0.00 C ATOM 1069 CG PHE A 69 -5.149 12.037 -7.557 1.00 0.00 C ATOM 1070 CD1 PHE A 69 -4.054 12.865 -7.742 1.00 0.00 C ATOM 1071 CD2 PHE A 69 -6.237 12.520 -6.847 1.00 0.00 C ATOM 1072 CE1 PHE A 69 -4.044 14.148 -7.230 1.00 0.00 C ATOM 1073 CE2 PHE A 69 -6.233 13.802 -6.333 1.00 0.00 C ATOM 1074 CZ PHE A 69 -5.135 14.618 -6.525 1.00 0.00 C ATOM 0 H PHE A 69 -4.516 8.389 -9.179 1.00 0.00 H new ATOM 0 HA PHE A 69 -3.021 10.557 -7.877 1.00 0.00 H new ATOM 0 HB2 PHE A 69 -5.322 10.690 -9.190 1.00 0.00 H new ATOM 0 HB3 PHE A 69 -5.997 10.094 -7.687 1.00 0.00 H new ATOM 0 HD1 PHE A 69 -3.198 12.503 -8.293 1.00 0.00 H new ATOM 0 HD2 PHE A 69 -7.098 11.886 -6.694 1.00 0.00 H new ATOM 0 HE1 PHE A 69 -3.184 14.783 -7.381 1.00 0.00 H new ATOM 0 HE2 PHE A 69 -7.087 14.166 -5.782 1.00 0.00 H new ATOM 0 HZ PHE A 69 -5.130 15.621 -6.125 1.00 0.00 H new ATOM 1084 N ASP A 70 -3.953 10.088 -5.428 1.00 0.00 N ATOM 1085 CA ASP A 70 -4.005 9.619 -4.048 1.00 0.00 C ATOM 1086 C ASP A 70 -4.528 10.713 -3.122 1.00 0.00 C ATOM 1087 O ASP A 70 -4.072 11.856 -3.175 1.00 0.00 O ATOM 1088 CB ASP A 70 -2.619 9.163 -3.589 1.00 0.00 C ATOM 1089 CG ASP A 70 -1.878 8.392 -4.664 1.00 0.00 C ATOM 1090 OD1 ASP A 70 -1.313 9.036 -5.573 1.00 0.00 O ATOM 1091 OD2 ASP A 70 -1.863 7.145 -4.596 1.00 0.00 O ATOM 0 H ASP A 70 -3.946 11.103 -5.528 1.00 0.00 H new ATOM 0 HA ASP A 70 -4.690 8.772 -4.003 1.00 0.00 H new ATOM 0 HB2 ASP A 70 -2.031 10.034 -3.299 1.00 0.00 H new ATOM 0 HB3 ASP A 70 -2.721 8.538 -2.702 1.00 0.00 H new ATOM 1096 N LEU A 71 -5.486 10.355 -2.275 1.00 0.00 N ATOM 1097 CA LEU A 71 -6.072 11.306 -1.336 1.00 0.00 C ATOM 1098 C LEU A 71 -6.379 10.635 -0.001 1.00 0.00 C ATOM 1099 O LEU A 71 -6.170 9.433 0.164 1.00 0.00 O ATOM 1100 CB LEU A 71 -7.349 11.910 -1.923 1.00 0.00 C ATOM 1101 CG LEU A 71 -7.154 12.963 -3.014 1.00 0.00 C ATOM 1102 CD1 LEU A 71 -8.484 13.314 -3.661 1.00 0.00 C ATOM 1103 CD2 LEU A 71 -6.492 14.208 -2.442 1.00 0.00 C ATOM 0 H LEU A 71 -5.874 9.413 -2.219 1.00 0.00 H new ATOM 0 HA LEU A 71 -5.347 12.102 -1.162 1.00 0.00 H new ATOM 0 HB2 LEU A 71 -7.955 11.101 -2.331 1.00 0.00 H new ATOM 0 HB3 LEU A 71 -7.921 12.359 -1.111 1.00 0.00 H new ATOM 0 HG LEU A 71 -6.499 12.547 -3.780 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -8.325 14.065 -4.435 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -8.919 12.420 -4.107 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -9.163 13.710 -2.906 1.00 0.00 H new ATOM 0 HD21 LEU A 71 -6.361 14.947 -3.233 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -7.121 14.626 -1.656 1.00 0.00 H new ATOM 0 HD23 LEU A 71 -5.519 13.945 -2.027 1.00 0.00 H new ATOM 1115 N HIS A 72 -6.879 11.420 0.948 1.00 0.00 N ATOM 1116 CA HIS A 72 -7.219 10.901 2.268 1.00 0.00 C ATOM 1117 C HIS A 72 -8.692 10.510 2.336 1.00 0.00 C ATOM 1118 O HIS A 72 -9.518 11.034 1.589 1.00 0.00 O ATOM 1119 CB HIS A 72 -6.904 11.940 3.345 1.00 0.00 C ATOM 1120 CG HIS A 72 -5.483 11.903 3.816 1.00 0.00 C ATOM 1121 ND1 HIS A 72 -4.582 12.917 3.572 1.00 0.00 N ATOM 1122 CD2 HIS A 72 -4.810 10.965 4.523 1.00 0.00 C ATOM 1123 CE1 HIS A 72 -3.415 12.605 4.107 1.00 0.00 C ATOM 1124 NE2 HIS A 72 -3.527 11.425 4.691 1.00 0.00 N ATOM 0 H HIS A 72 -7.058 12.417 0.828 1.00 0.00 H new ATOM 0 HA HIS A 72 -6.617 10.010 2.447 1.00 0.00 H new ATOM 0 HB2 HIS A 72 -7.123 12.934 2.954 1.00 0.00 H new ATOM 0 HB3 HIS A 72 -7.565 11.780 4.197 1.00 0.00 H new ATOM 0 HD1 HIS A 72 -4.785 13.775 3.058 1.00 0.00 H new ATOM 0 HD2 HIS A 72 -5.208 10.029 4.887 1.00 0.00 H new ATOM 0 HE1 HIS A 72 -2.522 13.211 4.073 1.00 0.00 H new ATOM 1132 N ALA A 73 -9.014 9.587 3.237 1.00 0.00 N ATOM 1133 CA ALA A 73 -10.387 9.128 3.403 1.00 0.00 C ATOM 1134 C ALA A 73 -11.309 10.281 3.788 1.00 0.00 C ATOM 1135 O ALA A 73 -12.425 10.393 3.280 1.00 0.00 O ATOM 1136 CB ALA A 73 -10.452 8.025 4.449 1.00 0.00 C ATOM 0 H ALA A 73 -8.342 9.143 3.863 1.00 0.00 H new ATOM 0 HA ALA A 73 -10.728 8.728 2.448 1.00 0.00 H new ATOM 0 HB1 ALA A 73 -11.484 7.692 4.563 1.00 0.00 H new ATOM 0 HB2 ALA A 73 -9.832 7.186 4.132 1.00 0.00 H new ATOM 0 HB3 ALA A 73 -10.087 8.406 5.403 1.00 0.00 H new ATOM 1142 N LYS A 74 -10.835 11.135 4.689 1.00 0.00 N ATOM 1143 CA LYS A 74 -11.615 12.280 5.143 1.00 0.00 C ATOM 1144 C LYS A 74 -11.602 13.394 4.102 1.00 0.00 C ATOM 1145 O LYS A 74 -12.638 13.988 3.799 1.00 0.00 O ATOM 1146 CB LYS A 74 -11.066 12.802 6.472 1.00 0.00 C ATOM 1147 CG LYS A 74 -9.614 13.241 6.400 1.00 0.00 C ATOM 1148 CD LYS A 74 -9.029 13.461 7.785 1.00 0.00 C ATOM 1149 CE LYS A 74 -9.370 14.844 8.320 1.00 0.00 C ATOM 1150 NZ LYS A 74 -8.907 15.025 9.724 1.00 0.00 N ATOM 0 H LYS A 74 -9.914 11.056 5.119 1.00 0.00 H new ATOM 0 HA LYS A 74 -12.645 11.953 5.286 1.00 0.00 H new ATOM 0 HB2 LYS A 74 -11.675 13.644 6.802 1.00 0.00 H new ATOM 0 HB3 LYS A 74 -11.164 12.022 7.227 1.00 0.00 H new ATOM 0 HG2 LYS A 74 -9.030 12.486 5.873 1.00 0.00 H new ATOM 0 HG3 LYS A 74 -9.540 14.162 5.822 1.00 0.00 H new ATOM 0 HD2 LYS A 74 -9.410 12.701 8.467 1.00 0.00 H new ATOM 0 HD3 LYS A 74 -7.946 13.341 7.747 1.00 0.00 H new ATOM 0 HE2 LYS A 74 -8.911 15.602 7.686 1.00 0.00 H new ATOM 0 HE3 LYS A 74 -10.448 14.997 8.270 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 -9.158 15.979 10.052 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 -9.364 14.318 10.334 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 -7.875 14.904 9.767 1.00 0.00 H new ATOM 1164 N CYS A 75 -10.423 13.674 3.556 1.00 0.00 N ATOM 1165 CA CYS A 75 -10.275 14.716 2.547 1.00 0.00 C ATOM 1166 C CYS A 75 -11.268 14.515 1.407 1.00 0.00 C ATOM 1167 O CYS A 75 -11.947 15.452 0.989 1.00 0.00 O ATOM 1168 CB CYS A 75 -8.846 14.724 1.999 1.00 0.00 C ATOM 1169 SG CYS A 75 -7.627 15.495 3.112 1.00 0.00 S ATOM 0 H CYS A 75 -9.556 13.193 3.796 1.00 0.00 H new ATOM 0 HA CYS A 75 -10.482 15.676 3.019 1.00 0.00 H new ATOM 0 HB2 CYS A 75 -8.540 13.697 1.798 1.00 0.00 H new ATOM 0 HB3 CYS A 75 -8.837 15.252 1.046 1.00 0.00 H new ATOM 0 HG CYS A 75 -6.526 15.721 2.459 1.00 0.00 H new ATOM 1174 N ALA A 76 -11.347 13.286 0.908 1.00 0.00 N ATOM 1175 CA ALA A 76 -12.258 12.961 -0.182 1.00 0.00 C ATOM 1176 C ALA A 76 -13.711 13.056 0.270 1.00 0.00 C ATOM 1177 O ALA A 76 -14.521 13.747 -0.350 1.00 0.00 O ATOM 1178 CB ALA A 76 -11.961 11.569 -0.721 1.00 0.00 C ATOM 0 H ALA A 76 -10.791 12.499 1.242 1.00 0.00 H new ATOM 0 HA ALA A 76 -12.105 13.688 -0.980 1.00 0.00 H new ATOM 0 HB1 ALA A 76 -12.649 11.339 -1.535 1.00 0.00 H new ATOM 0 HB2 ALA A 76 -10.936 11.533 -1.091 1.00 0.00 H new ATOM 0 HB3 ALA A 76 -12.085 10.836 0.076 1.00 0.00 H new ATOM 1184 N LEU A 77 -14.036 12.358 1.353 1.00 0.00 N ATOM 1185 CA LEU A 77 -15.393 12.363 1.888 1.00 0.00 C ATOM 1186 C LEU A 77 -15.930 13.787 1.998 1.00 0.00 C ATOM 1187 O LEU A 77 -17.075 14.058 1.641 1.00 0.00 O ATOM 1188 CB LEU A 77 -15.424 11.687 3.260 1.00 0.00 C ATOM 1189 CG LEU A 77 -15.663 10.177 3.259 1.00 0.00 C ATOM 1190 CD1 LEU A 77 -15.083 9.544 4.514 1.00 0.00 C ATOM 1191 CD2 LEU A 77 -17.150 9.873 3.144 1.00 0.00 C ATOM 0 H LEU A 77 -13.378 11.781 1.878 1.00 0.00 H new ATOM 0 HA LEU A 77 -16.030 11.806 1.201 1.00 0.00 H new ATOM 0 HB2 LEU A 77 -14.477 11.884 3.761 1.00 0.00 H new ATOM 0 HB3 LEU A 77 -16.205 12.158 3.857 1.00 0.00 H new ATOM 0 HG LEU A 77 -15.157 9.749 2.394 1.00 0.00 H new ATOM 0 HD11 LEU A 77 -15.263 8.469 4.496 1.00 0.00 H new ATOM 0 HD12 LEU A 77 -14.010 9.732 4.554 1.00 0.00 H new ATOM 0 HD13 LEU A 77 -15.560 9.977 5.393 1.00 0.00 H new ATOM 0 HD21 LEU A 77 -17.302 8.794 3.145 1.00 0.00 H new ATOM 0 HD22 LEU A 77 -17.678 10.314 3.989 1.00 0.00 H new ATOM 0 HD23 LEU A 77 -17.536 10.293 2.215 1.00 0.00 H new