USER MOD reduce.3.24.130724 H: found=0, std=0, add=331, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 329 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 32 CYS SG : rot 155:sc= -0.223 USER MOD Set 1.2: A 35 CYS SG : rot -51:sc= -2.67! USER MOD Set 1.3: A 51 HIS : no HE2:sc= -1.74 K(o=-8,f=-9.1) USER MOD Set 1.4: A 55 ASN :FLIP amide:sc= -1.33 F(o=-8.6!,f=-8) USER MOD Set 1.5: A 56 HIS :FLIP no HD1:sc= -2.06 F(o=-11!,f=-8) USER MOD Set 2.1: A 31 TYR OH : rot -30:sc= -0.417 USER MOD Set 2.2: A 36 MET CE :methyl 177:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 130:sc= 0 USER MOD Single : A 38 GLN : amide:sc= -1.16 X(o=-1.2,f=-1.3) USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 ASN : amide:sc= -0.0895 X(o=-0.089,f=-0.47) USER MOD Single : A 45 THR OG1 : rot -140:sc= -0.102 USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 47 ASN : amide:sc= -1.98! C(o=-2!,f=-2.3!) USER MOD Single : A 49 SER OG : rot -124:sc= 0.465 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ -169:sc= 0.294 (180deg=0.247) USER MOD Single : A 61 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 77 N LYS A 9 -3.375 -2.467 0.822 1.00 0.00 N ATOM 78 CA LYS A 9 -3.545 -1.098 0.352 1.00 0.00 C ATOM 79 C LYS A 9 -2.746 -0.124 1.213 1.00 0.00 C ATOM 80 O LYS A 9 -1.848 0.561 0.723 1.00 0.00 O ATOM 81 CB LYS A 9 -5.026 -0.712 0.367 1.00 0.00 C ATOM 82 CG LYS A 9 -5.846 -1.406 -0.707 1.00 0.00 C ATOM 83 CD LYS A 9 -5.649 -0.755 -2.066 1.00 0.00 C ATOM 84 CE LYS A 9 -6.203 -1.625 -3.185 1.00 0.00 C ATOM 85 NZ LYS A 9 -7.671 -1.442 -3.355 1.00 0.00 N ATOM 0 HA LYS A 9 -3.172 -1.042 -0.671 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -5.445 -0.951 1.344 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -5.113 0.367 0.238 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -5.562 -2.457 -0.761 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -6.902 -1.375 -0.437 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -6.143 0.217 -2.080 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -4.587 -0.576 -2.235 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -5.696 -1.382 -4.119 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -5.990 -2.672 -2.970 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -8.010 -2.052 -4.126 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -8.157 -1.698 -2.472 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -7.873 -0.448 -3.585 1.00 0.00 H new ATOM 99 N VAL A 10 -3.078 -0.068 2.499 1.00 0.00 N ATOM 100 CA VAL A 10 -2.390 0.820 3.428 1.00 0.00 C ATOM 101 C VAL A 10 -0.879 0.634 3.350 1.00 0.00 C ATOM 102 O VAL A 10 -0.114 1.492 3.790 1.00 0.00 O ATOM 103 CB VAL A 10 -2.851 0.581 4.878 1.00 0.00 C ATOM 104 CG1 VAL A 10 -2.190 -0.663 5.451 1.00 0.00 C ATOM 105 CG2 VAL A 10 -2.552 1.799 5.740 1.00 0.00 C ATOM 0 H VAL A 10 -3.819 -0.627 2.921 1.00 0.00 H new ATOM 0 HA VAL A 10 -2.643 1.840 3.137 1.00 0.00 H new ATOM 0 HB VAL A 10 -3.929 0.422 4.876 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -2.528 -0.815 6.476 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -2.460 -1.529 4.847 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -1.107 -0.537 5.441 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -2.884 1.612 6.761 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -1.479 1.992 5.737 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -3.078 2.666 5.340 1.00 0.00 H new ATOM 115 N TRP A 11 -0.456 -0.492 2.787 1.00 0.00 N ATOM 116 CA TRP A 11 0.965 -0.792 2.650 1.00 0.00 C ATOM 117 C TRP A 11 1.487 -0.344 1.290 1.00 0.00 C ATOM 118 O TRP A 11 2.374 -0.976 0.715 1.00 0.00 O ATOM 119 CB TRP A 11 1.212 -2.290 2.838 1.00 0.00 C ATOM 120 CG TRP A 11 1.313 -2.700 4.276 1.00 0.00 C ATOM 121 CD1 TRP A 11 0.423 -3.465 4.974 1.00 0.00 C ATOM 122 CD2 TRP A 11 2.362 -2.364 5.190 1.00 0.00 C ATOM 123 NE1 TRP A 11 0.856 -3.625 6.269 1.00 0.00 N ATOM 124 CE2 TRP A 11 2.044 -2.961 6.426 1.00 0.00 C ATOM 125 CE3 TRP A 11 3.540 -1.621 5.086 1.00 0.00 C ATOM 126 CZ2 TRP A 11 2.861 -2.834 7.546 1.00 0.00 C ATOM 127 CZ3 TRP A 11 4.350 -1.495 6.198 1.00 0.00 C ATOM 128 CH2 TRP A 11 4.008 -2.100 7.415 1.00 0.00 C ATOM 0 H TRP A 11 -1.077 -1.212 2.418 1.00 0.00 H new ATOM 0 HA TRP A 11 1.503 -0.243 3.423 1.00 0.00 H new ATOM 0 HB2 TRP A 11 0.403 -2.846 2.365 1.00 0.00 H new ATOM 0 HB3 TRP A 11 2.132 -2.567 2.323 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -0.487 -3.883 4.569 1.00 0.00 H new ATOM 0 HE1 TRP A 11 0.371 -4.153 6.995 1.00 0.00 H new ATOM 0 HE3 TRP A 11 3.813 -1.153 4.152 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 2.599 -3.298 8.485 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 5.262 -0.921 6.128 1.00 0.00 H new ATOM 0 HH2 TRP A 11 4.663 -1.985 8.266 1.00 0.00 H new ATOM 139 N LYS A 12 0.932 0.750 0.778 1.00 0.00 N ATOM 140 CA LYS A 12 1.342 1.283 -0.515 1.00 0.00 C ATOM 141 C LYS A 12 2.102 2.595 -0.346 1.00 0.00 C ATOM 142 O LYS A 12 3.031 2.887 -1.099 1.00 0.00 O ATOM 143 CB LYS A 12 0.121 1.501 -1.411 1.00 0.00 C ATOM 144 CG LYS A 12 -0.393 0.227 -2.058 1.00 0.00 C ATOM 145 CD LYS A 12 0.311 -0.053 -3.376 1.00 0.00 C ATOM 146 CE LYS A 12 0.220 -1.523 -3.755 1.00 0.00 C ATOM 147 NZ LYS A 12 -1.011 -1.818 -4.541 1.00 0.00 N ATOM 0 H LYS A 12 0.196 1.285 1.240 1.00 0.00 H new ATOM 0 HA LYS A 12 2.005 0.557 -0.985 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -0.679 1.946 -0.819 1.00 0.00 H new ATOM 0 HB3 LYS A 12 0.377 2.217 -2.192 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -0.244 -0.613 -1.379 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -1.466 0.312 -2.229 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -0.134 0.555 -4.164 1.00 0.00 H new ATOM 0 HD3 LYS A 12 1.358 0.240 -3.300 1.00 0.00 H new ATOM 0 HE2 LYS A 12 1.098 -1.803 -4.337 1.00 0.00 H new ATOM 0 HE3 LYS A 12 0.229 -2.132 -2.851 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -1.036 -2.830 -4.780 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -1.850 -1.575 -3.977 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -1.007 -1.256 -5.416 1.00 0.00 H new ATOM 161 N TYR A 13 1.702 3.381 0.648 1.00 0.00 N ATOM 162 CA TYR A 13 2.345 4.662 0.915 1.00 0.00 C ATOM 163 C TYR A 13 3.614 4.474 1.740 1.00 0.00 C ATOM 164 O TYR A 13 4.630 5.124 1.495 1.00 0.00 O ATOM 165 CB TYR A 13 1.381 5.597 1.648 1.00 0.00 C ATOM 166 CG TYR A 13 -0.030 5.560 1.105 1.00 0.00 C ATOM 167 CD1 TYR A 13 -0.391 6.325 0.003 1.00 0.00 C ATOM 168 CD2 TYR A 13 -1.001 4.760 1.694 1.00 0.00 C ATOM 169 CE1 TYR A 13 -1.678 6.295 -0.497 1.00 0.00 C ATOM 170 CE2 TYR A 13 -2.291 4.723 1.200 1.00 0.00 C ATOM 171 CZ TYR A 13 -2.625 5.492 0.105 1.00 0.00 C ATOM 172 OH TYR A 13 -3.909 5.458 -0.389 1.00 0.00 O ATOM 0 H TYR A 13 0.936 3.153 1.282 1.00 0.00 H new ATOM 0 HA TYR A 13 2.618 5.108 -0.041 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.362 5.330 2.704 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.759 6.617 1.584 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.348 6.954 -0.471 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -0.743 4.157 2.552 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.942 6.897 -1.354 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.034 4.095 1.669 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.186 4.527 -0.515 1.00 0.00 H new ATOM 182 N PHE A 14 3.548 3.578 2.719 1.00 0.00 N ATOM 183 CA PHE A 14 4.690 3.302 3.582 1.00 0.00 C ATOM 184 C PHE A 14 5.305 1.944 3.254 1.00 0.00 C ATOM 185 O PHE A 14 4.743 0.901 3.584 1.00 0.00 O ATOM 186 CB PHE A 14 4.268 3.341 5.052 1.00 0.00 C ATOM 187 CG PHE A 14 3.235 4.390 5.351 1.00 0.00 C ATOM 188 CD1 PHE A 14 1.890 4.137 5.140 1.00 0.00 C ATOM 189 CD2 PHE A 14 3.611 5.630 5.843 1.00 0.00 C ATOM 190 CE1 PHE A 14 0.937 5.100 5.415 1.00 0.00 C ATOM 191 CE2 PHE A 14 2.662 6.597 6.120 1.00 0.00 C ATOM 192 CZ PHE A 14 1.324 6.332 5.904 1.00 0.00 C ATOM 0 H PHE A 14 2.715 3.030 2.934 1.00 0.00 H new ATOM 0 HA PHE A 14 5.440 4.073 3.406 1.00 0.00 H new ATOM 0 HB2 PHE A 14 3.875 2.364 5.335 1.00 0.00 H new ATOM 0 HB3 PHE A 14 5.148 3.522 5.670 1.00 0.00 H new ATOM 0 HD1 PHE A 14 1.582 3.176 4.756 1.00 0.00 H new ATOM 0 HD2 PHE A 14 4.656 5.843 6.012 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -0.109 4.889 5.248 1.00 0.00 H new ATOM 0 HE2 PHE A 14 2.967 7.559 6.505 1.00 0.00 H new ATOM 0 HZ PHE A 14 0.582 7.087 6.117 1.00 0.00 H new ATOM 202 N GLY A 15 6.462 1.967 2.600 1.00 0.00 N ATOM 203 CA GLY A 15 7.134 0.733 2.237 1.00 0.00 C ATOM 204 C GLY A 15 8.423 0.526 3.007 1.00 0.00 C ATOM 205 O GLY A 15 9.336 1.349 2.937 1.00 0.00 O ATOM 0 H GLY A 15 6.946 2.818 2.315 1.00 0.00 H new ATOM 0 HA2 GLY A 15 6.466 -0.108 2.421 1.00 0.00 H new ATOM 0 HA3 GLY A 15 7.350 0.741 1.169 1.00 0.00 H new ATOM 435 N ILE A 30 8.105 2.221 10.623 1.00 0.00 N ATOM 436 CA ILE A 30 7.594 2.570 9.304 1.00 0.00 C ATOM 437 C ILE A 30 7.872 4.033 8.975 1.00 0.00 C ATOM 438 O ILE A 30 7.718 4.911 9.824 1.00 0.00 O ATOM 439 CB ILE A 30 6.079 2.311 9.201 1.00 0.00 C ATOM 440 CG1 ILE A 30 5.743 0.909 9.714 1.00 0.00 C ATOM 441 CG2 ILE A 30 5.609 2.482 7.764 1.00 0.00 C ATOM 442 CD1 ILE A 30 6.388 -0.199 8.911 1.00 0.00 C ATOM 0 HA ILE A 30 8.113 1.934 8.587 1.00 0.00 H new ATOM 0 HB ILE A 30 5.558 3.039 9.822 1.00 0.00 H new ATOM 0 HG12 ILE A 30 6.060 0.826 10.753 1.00 0.00 H new ATOM 0 HG13 ILE A 30 4.661 0.775 9.699 1.00 0.00 H new ATOM 0 HG21 ILE A 30 4.537 2.296 7.707 1.00 0.00 H new ATOM 0 HG22 ILE A 30 5.819 3.498 7.431 1.00 0.00 H new ATOM 0 HG23 ILE A 30 6.134 1.774 7.123 1.00 0.00 H new ATOM 0 HD11 ILE A 30 6.106 -1.164 9.331 1.00 0.00 H new ATOM 0 HD12 ILE A 30 6.051 -0.142 7.876 1.00 0.00 H new ATOM 0 HD13 ILE A 30 7.472 -0.090 8.946 1.00 0.00 H new ATOM 454 N TYR A 31 8.281 4.287 7.737 1.00 0.00 N ATOM 455 CA TYR A 31 8.581 5.644 7.295 1.00 0.00 C ATOM 456 C TYR A 31 7.727 6.026 6.090 1.00 0.00 C ATOM 457 O TYR A 31 7.456 5.200 5.219 1.00 0.00 O ATOM 458 CB TYR A 31 10.064 5.772 6.944 1.00 0.00 C ATOM 459 CG TYR A 31 10.326 6.631 5.728 1.00 0.00 C ATOM 460 CD1 TYR A 31 9.954 6.206 4.459 1.00 0.00 C ATOM 461 CD2 TYR A 31 10.946 7.869 5.848 1.00 0.00 C ATOM 462 CE1 TYR A 31 10.193 6.988 3.345 1.00 0.00 C ATOM 463 CE2 TYR A 31 11.187 8.658 4.740 1.00 0.00 C ATOM 464 CZ TYR A 31 10.809 8.213 3.491 1.00 0.00 C ATOM 465 OH TYR A 31 11.047 8.995 2.384 1.00 0.00 O ATOM 0 H TYR A 31 8.412 3.572 7.022 1.00 0.00 H new ATOM 0 HA TYR A 31 8.348 6.325 8.113 1.00 0.00 H new ATOM 0 HB2 TYR A 31 10.596 6.193 7.797 1.00 0.00 H new ATOM 0 HB3 TYR A 31 10.475 4.777 6.771 1.00 0.00 H new ATOM 0 HD1 TYR A 31 9.470 5.248 4.341 1.00 0.00 H new ATOM 0 HD2 TYR A 31 11.245 8.220 6.825 1.00 0.00 H new ATOM 0 HE1 TYR A 31 9.899 6.642 2.365 1.00 0.00 H new ATOM 0 HE2 TYR A 31 11.669 9.618 4.852 1.00 0.00 H new ATOM 0 HH TYR A 31 11.184 8.421 1.602 1.00 0.00 H new ATOM 475 N CYS A 32 7.305 7.286 6.048 1.00 0.00 N ATOM 476 CA CYS A 32 6.481 7.780 4.952 1.00 0.00 C ATOM 477 C CYS A 32 7.350 8.313 3.816 1.00 0.00 C ATOM 478 O CYS A 32 8.248 9.127 4.037 1.00 0.00 O ATOM 479 CB CYS A 32 5.541 8.880 5.448 1.00 0.00 C ATOM 480 SG CYS A 32 4.374 9.486 4.188 1.00 0.00 S ATOM 0 H CYS A 32 7.521 7.983 6.761 1.00 0.00 H new ATOM 0 HA CYS A 32 5.888 6.948 4.573 1.00 0.00 H new ATOM 0 HB2 CYS A 32 4.975 8.503 6.300 1.00 0.00 H new ATOM 0 HB3 CYS A 32 6.138 9.718 5.808 1.00 0.00 H new ATOM 0 HG CYS A 32 3.326 9.986 4.772 1.00 0.00 H new ATOM 485 N ARG A 33 7.077 7.849 2.601 1.00 0.00 N ATOM 486 CA ARG A 33 7.835 8.278 1.432 1.00 0.00 C ATOM 487 C ARG A 33 7.186 9.496 0.781 1.00 0.00 C ATOM 488 O ARG A 33 7.477 9.826 -0.369 1.00 0.00 O ATOM 489 CB ARG A 33 7.935 7.137 0.417 1.00 0.00 C ATOM 490 CG ARG A 33 6.586 6.639 -0.075 1.00 0.00 C ATOM 491 CD ARG A 33 6.135 7.388 -1.319 1.00 0.00 C ATOM 492 NE ARG A 33 7.148 7.363 -2.371 1.00 0.00 N ATOM 493 CZ ARG A 33 7.279 6.368 -3.241 1.00 0.00 C ATOM 494 NH1 ARG A 33 6.465 5.323 -3.185 1.00 0.00 N ATOM 495 NH2 ARG A 33 8.226 6.418 -4.169 1.00 0.00 N ATOM 0 H ARG A 33 6.337 7.176 2.401 1.00 0.00 H new ATOM 0 HA ARG A 33 8.837 8.553 1.760 1.00 0.00 H new ATOM 0 HB2 ARG A 33 8.522 7.473 -0.438 1.00 0.00 H new ATOM 0 HB3 ARG A 33 8.476 6.306 0.869 1.00 0.00 H new ATOM 0 HG2 ARG A 33 6.648 5.573 -0.294 1.00 0.00 H new ATOM 0 HG3 ARG A 33 5.843 6.760 0.713 1.00 0.00 H new ATOM 0 HD2 ARG A 33 5.212 6.945 -1.694 1.00 0.00 H new ATOM 0 HD3 ARG A 33 5.909 8.422 -1.058 1.00 0.00 H new ATOM 0 HE ARG A 33 7.790 8.153 -2.441 1.00 0.00 H new ATOM 0 HH11 ARG A 33 5.736 5.282 -2.473 1.00 0.00 H new ATOM 0 HH12 ARG A 33 6.568 4.560 -3.854 1.00 0.00 H new ATOM 0 HH21 ARG A 33 8.854 7.221 -4.214 1.00 0.00 H new ATOM 0 HH22 ARG A 33 8.326 5.654 -4.837 1.00 0.00 H new ATOM 509 N ILE A 34 6.307 10.160 1.525 1.00 0.00 N ATOM 510 CA ILE A 34 5.619 11.342 1.020 1.00 0.00 C ATOM 511 C ILE A 34 6.101 12.603 1.729 1.00 0.00 C ATOM 512 O ILE A 34 6.459 13.591 1.087 1.00 0.00 O ATOM 513 CB ILE A 34 4.093 11.221 1.193 1.00 0.00 C ATOM 514 CG1 ILE A 34 3.595 9.899 0.607 1.00 0.00 C ATOM 515 CG2 ILE A 34 3.391 12.398 0.533 1.00 0.00 C ATOM 516 CD1 ILE A 34 2.172 9.563 0.996 1.00 0.00 C ATOM 0 H ILE A 34 6.055 9.900 2.478 1.00 0.00 H new ATOM 0 HA ILE A 34 5.852 11.414 -0.042 1.00 0.00 H new ATOM 0 HB ILE A 34 3.860 11.235 2.258 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.665 9.943 -0.480 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.253 9.094 0.936 1.00 0.00 H new ATOM 0 HG21 ILE A 34 2.313 12.299 0.663 1.00 0.00 H new ATOM 0 HG22 ILE A 34 3.728 13.327 0.993 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.628 12.413 -0.531 1.00 0.00 H new ATOM 0 HD11 ILE A 34 1.886 8.613 0.545 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.100 9.486 2.081 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.503 10.348 0.643 1.00 0.00 H new ATOM 528 N CYS A 35 6.110 12.562 3.057 1.00 0.00 N ATOM 529 CA CYS A 35 6.550 13.701 3.855 1.00 0.00 C ATOM 530 C CYS A 35 7.791 13.347 4.669 1.00 0.00 C ATOM 531 O CYS A 35 8.072 13.970 5.693 1.00 0.00 O ATOM 532 CB CYS A 35 5.428 14.160 4.787 1.00 0.00 C ATOM 533 SG CYS A 35 4.993 12.952 6.080 1.00 0.00 S ATOM 0 H CYS A 35 5.818 11.752 3.604 1.00 0.00 H new ATOM 0 HA CYS A 35 6.803 14.514 3.175 1.00 0.00 H new ATOM 0 HB2 CYS A 35 5.725 15.094 5.263 1.00 0.00 H new ATOM 0 HB3 CYS A 35 4.540 14.374 4.192 1.00 0.00 H new ATOM 0 HG CYS A 35 4.775 11.792 5.535 1.00 0.00 H new ATOM 538 N MET A 36 8.529 12.343 4.207 1.00 0.00 N ATOM 539 CA MET A 36 9.740 11.908 4.892 1.00 0.00 C ATOM 540 C MET A 36 9.592 12.051 6.404 1.00 0.00 C ATOM 541 O MET A 36 10.491 12.550 7.080 1.00 0.00 O ATOM 542 CB MET A 36 10.945 12.717 4.407 1.00 0.00 C ATOM 543 CG MET A 36 11.172 12.628 2.907 1.00 0.00 C ATOM 544 SD MET A 36 12.903 12.849 2.453 1.00 0.00 S ATOM 545 CE MET A 36 13.257 11.268 1.690 1.00 0.00 C ATOM 0 H MET A 36 8.310 11.816 3.362 1.00 0.00 H new ATOM 0 HA MET A 36 9.900 10.855 4.659 1.00 0.00 H new ATOM 0 HB2 MET A 36 10.806 13.762 4.684 1.00 0.00 H new ATOM 0 HB3 MET A 36 11.839 12.367 4.923 1.00 0.00 H new ATOM 0 HG2 MET A 36 10.827 11.658 2.548 1.00 0.00 H new ATOM 0 HG3 MET A 36 10.569 13.386 2.407 1.00 0.00 H new ATOM 0 HE1 MET A 36 14.278 11.269 1.308 1.00 0.00 H new ATOM 0 HE2 MET A 36 13.146 10.474 2.429 1.00 0.00 H new ATOM 0 HE3 MET A 36 12.562 11.097 0.868 1.00 0.00 H new ATOM 555 N ALA A 37 8.452 11.610 6.926 1.00 0.00 N ATOM 556 CA ALA A 37 8.187 11.688 8.357 1.00 0.00 C ATOM 557 C ALA A 37 8.138 10.299 8.983 1.00 0.00 C ATOM 558 O ALA A 37 7.953 9.301 8.286 1.00 0.00 O ATOM 559 CB ALA A 37 6.884 12.431 8.613 1.00 0.00 C ATOM 0 H ALA A 37 7.698 11.195 6.379 1.00 0.00 H new ATOM 0 HA ALA A 37 9.004 12.239 8.823 1.00 0.00 H new ATOM 0 HB1 ALA A 37 6.699 12.482 9.686 1.00 0.00 H new ATOM 0 HB2 ALA A 37 6.956 13.441 8.209 1.00 0.00 H new ATOM 0 HB3 ALA A 37 6.063 11.903 8.128 1.00 0.00 H new ATOM 565 N GLN A 38 8.306 10.242 10.300 1.00 0.00 N ATOM 566 CA GLN A 38 8.282 8.973 11.019 1.00 0.00 C ATOM 567 C GLN A 38 6.850 8.499 11.239 1.00 0.00 C ATOM 568 O GLN A 38 5.901 9.271 11.095 1.00 0.00 O ATOM 569 CB GLN A 38 8.999 9.110 12.363 1.00 0.00 C ATOM 570 CG GLN A 38 8.180 9.836 13.418 1.00 0.00 C ATOM 571 CD GLN A 38 7.295 8.898 14.216 1.00 0.00 C ATOM 572 OE1 GLN A 38 6.068 8.992 14.165 1.00 0.00 O ATOM 573 NE2 GLN A 38 7.913 7.987 14.958 1.00 0.00 N ATOM 0 H GLN A 38 8.460 11.059 10.891 1.00 0.00 H new ATOM 0 HA GLN A 38 8.802 8.231 10.413 1.00 0.00 H new ATOM 0 HB2 GLN A 38 9.254 8.117 12.733 1.00 0.00 H new ATOM 0 HB3 GLN A 38 9.937 9.644 12.212 1.00 0.00 H new ATOM 0 HG2 GLN A 38 8.852 10.361 14.097 1.00 0.00 H new ATOM 0 HG3 GLN A 38 7.560 10.592 12.935 1.00 0.00 H new ATOM 0 HE21 GLN A 38 8.932 7.945 14.970 1.00 0.00 H new ATOM 0 HE22 GLN A 38 7.369 7.329 15.516 1.00 0.00 H new ATOM 582 N ILE A 39 6.700 7.226 11.588 1.00 0.00 N ATOM 583 CA ILE A 39 5.383 6.650 11.829 1.00 0.00 C ATOM 584 C ILE A 39 5.365 5.838 13.120 1.00 0.00 C ATOM 585 O ILE A 39 6.314 5.115 13.423 1.00 0.00 O ATOM 586 CB ILE A 39 4.941 5.747 10.662 1.00 0.00 C ATOM 587 CG1 ILE A 39 4.929 6.538 9.353 1.00 0.00 C ATOM 588 CG2 ILE A 39 3.568 5.154 10.941 1.00 0.00 C ATOM 589 CD1 ILE A 39 3.963 7.702 9.358 1.00 0.00 C ATOM 0 H ILE A 39 7.474 6.574 11.710 1.00 0.00 H new ATOM 0 HA ILE A 39 4.686 7.483 11.917 1.00 0.00 H new ATOM 0 HB ILE A 39 5.655 4.929 10.564 1.00 0.00 H new ATOM 0 HG12 ILE A 39 5.934 6.911 9.154 1.00 0.00 H new ATOM 0 HG13 ILE A 39 4.671 5.866 8.534 1.00 0.00 H new ATOM 0 HG21 ILE A 39 3.270 4.518 10.107 1.00 0.00 H new ATOM 0 HG22 ILE A 39 3.607 4.560 11.854 1.00 0.00 H new ATOM 0 HG23 ILE A 39 2.842 5.958 11.062 1.00 0.00 H new ATOM 0 HD11 ILE A 39 4.008 8.217 8.398 1.00 0.00 H new ATOM 0 HD12 ILE A 39 2.951 7.334 9.525 1.00 0.00 H new ATOM 0 HD13 ILE A 39 4.233 8.395 10.155 1.00 0.00 H new ATOM 601 N ALA A 40 4.279 5.962 13.875 1.00 0.00 N ATOM 602 CA ALA A 40 4.136 5.237 15.132 1.00 0.00 C ATOM 603 C ALA A 40 3.353 3.943 14.933 1.00 0.00 C ATOM 604 O ALA A 40 2.153 3.885 15.202 1.00 0.00 O ATOM 605 CB ALA A 40 3.454 6.114 16.172 1.00 0.00 C ATOM 0 H ALA A 40 3.485 6.557 13.639 1.00 0.00 H new ATOM 0 HA ALA A 40 5.133 4.977 15.489 1.00 0.00 H new ATOM 0 HB1 ALA A 40 3.354 5.560 17.105 1.00 0.00 H new ATOM 0 HB2 ALA A 40 4.053 7.008 16.343 1.00 0.00 H new ATOM 0 HB3 ALA A 40 2.466 6.402 15.813 1.00 0.00 H new ATOM 611 N TYR A 41 4.040 2.909 14.460 1.00 0.00 N ATOM 612 CA TYR A 41 3.408 1.617 14.222 1.00 0.00 C ATOM 613 C TYR A 41 3.056 0.932 15.539 1.00 0.00 C ATOM 614 O TYR A 41 3.888 0.829 16.440 1.00 0.00 O ATOM 615 CB TYR A 41 4.332 0.718 13.398 1.00 0.00 C ATOM 616 CG TYR A 41 3.625 -0.459 12.766 1.00 0.00 C ATOM 617 CD1 TYR A 41 2.454 -0.283 12.038 1.00 0.00 C ATOM 618 CD2 TYR A 41 4.126 -1.748 12.898 1.00 0.00 C ATOM 619 CE1 TYR A 41 1.804 -1.356 11.460 1.00 0.00 C ATOM 620 CE2 TYR A 41 3.484 -2.827 12.322 1.00 0.00 C ATOM 621 CZ TYR A 41 2.323 -2.626 11.604 1.00 0.00 C ATOM 622 OH TYR A 41 1.680 -3.698 11.030 1.00 0.00 O ATOM 0 H TYR A 41 5.034 2.940 14.234 1.00 0.00 H new ATOM 0 HA TYR A 41 2.487 1.789 13.665 1.00 0.00 H new ATOM 0 HB2 TYR A 41 4.800 1.313 12.614 1.00 0.00 H new ATOM 0 HB3 TYR A 41 5.132 0.349 14.039 1.00 0.00 H new ATOM 0 HD1 TYR A 41 2.045 0.710 11.922 1.00 0.00 H new ATOM 0 HD2 TYR A 41 5.033 -1.909 13.461 1.00 0.00 H new ATOM 0 HE1 TYR A 41 0.894 -1.202 10.898 1.00 0.00 H new ATOM 0 HE2 TYR A 41 3.888 -3.822 12.433 1.00 0.00 H new ATOM 0 HH TYR A 41 2.176 -4.520 11.225 1.00 0.00 H new ATOM 632 N SER A 42 1.816 0.465 15.643 1.00 0.00 N ATOM 633 CA SER A 42 1.351 -0.208 16.850 1.00 0.00 C ATOM 634 C SER A 42 0.843 -1.610 16.529 1.00 0.00 C ATOM 635 O SER A 42 1.334 -2.599 17.072 1.00 0.00 O ATOM 636 CB SER A 42 0.242 0.607 17.518 1.00 0.00 C ATOM 637 OG SER A 42 -0.022 0.133 18.827 1.00 0.00 O ATOM 0 H SER A 42 1.115 0.540 14.906 1.00 0.00 H new ATOM 0 HA SER A 42 2.194 -0.294 17.536 1.00 0.00 H new ATOM 0 HB2 SER A 42 0.533 1.657 17.560 1.00 0.00 H new ATOM 0 HB3 SER A 42 -0.666 0.551 16.918 1.00 0.00 H new ATOM 0 HG SER A 42 -0.733 0.672 19.233 1.00 0.00 H new ATOM 643 N GLY A 43 -0.144 -1.687 15.642 1.00 0.00 N ATOM 644 CA GLY A 43 -0.703 -2.972 15.263 1.00 0.00 C ATOM 645 C GLY A 43 -1.947 -2.834 14.409 1.00 0.00 C ATOM 646 O GLY A 43 -2.812 -2.006 14.690 1.00 0.00 O ATOM 0 H GLY A 43 -0.567 -0.883 15.179 1.00 0.00 H new ATOM 0 HA2 GLY A 43 0.047 -3.544 14.717 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -0.944 -3.539 16.162 1.00 0.00 H new ATOM 650 N ASN A 44 -2.037 -3.647 13.361 1.00 0.00 N ATOM 651 CA ASN A 44 -3.184 -3.610 12.461 1.00 0.00 C ATOM 652 C ASN A 44 -3.203 -2.313 11.657 1.00 0.00 C ATOM 653 O ASN A 44 -4.262 -1.726 11.428 1.00 0.00 O ATOM 654 CB ASN A 44 -4.485 -3.751 13.253 1.00 0.00 C ATOM 655 CG ASN A 44 -5.649 -4.181 12.381 1.00 0.00 C ATOM 656 OD1 ASN A 44 -5.526 -5.099 11.571 1.00 0.00 O ATOM 657 ND2 ASN A 44 -6.787 -3.516 12.544 1.00 0.00 N ATOM 0 H ASN A 44 -1.330 -4.339 13.114 1.00 0.00 H new ATOM 0 HA ASN A 44 -3.097 -4.446 11.767 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -4.344 -4.480 14.051 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -4.723 -2.799 13.728 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -7.605 -3.760 11.985 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -6.843 -2.761 13.228 1.00 0.00 H new ATOM 664 N THR A 45 -2.024 -1.870 11.230 1.00 0.00 N ATOM 665 CA THR A 45 -1.905 -0.643 10.453 1.00 0.00 C ATOM 666 C THR A 45 -2.905 0.406 10.925 1.00 0.00 C ATOM 667 O THR A 45 -3.555 1.067 10.114 1.00 0.00 O ATOM 668 CB THR A 45 -2.124 -0.906 8.951 1.00 0.00 C ATOM 669 OG1 THR A 45 -3.373 -1.577 8.748 1.00 0.00 O ATOM 670 CG2 THR A 45 -0.993 -1.746 8.378 1.00 0.00 C ATOM 0 H THR A 45 -1.138 -2.343 11.410 1.00 0.00 H new ATOM 0 HA THR A 45 -0.892 -0.270 10.605 1.00 0.00 H new ATOM 0 HB THR A 45 -2.140 0.054 8.435 1.00 0.00 H new ATOM 0 HG1 THR A 45 -3.268 -2.262 8.055 1.00 0.00 H new ATOM 0 HG21 THR A 45 -1.170 -1.919 7.316 1.00 0.00 H new ATOM 0 HG22 THR A 45 -0.047 -1.220 8.508 1.00 0.00 H new ATOM 0 HG23 THR A 45 -0.950 -2.703 8.899 1.00 0.00 H new ATOM 678 N SER A 46 -3.024 0.555 12.240 1.00 0.00 N ATOM 679 CA SER A 46 -3.948 1.523 12.820 1.00 0.00 C ATOM 680 C SER A 46 -3.406 2.942 12.681 1.00 0.00 C ATOM 681 O SER A 46 -4.150 3.877 12.389 1.00 0.00 O ATOM 682 CB SER A 46 -4.197 1.202 14.295 1.00 0.00 C ATOM 683 OG SER A 46 -5.021 2.184 14.898 1.00 0.00 O ATOM 0 H SER A 46 -2.492 0.018 12.925 1.00 0.00 H new ATOM 0 HA SER A 46 -4.891 1.458 12.277 1.00 0.00 H new ATOM 0 HB2 SER A 46 -4.668 0.223 14.383 1.00 0.00 H new ATOM 0 HB3 SER A 46 -3.246 1.146 14.824 1.00 0.00 H new ATOM 0 HG SER A 46 -5.167 1.955 15.840 1.00 0.00 H new ATOM 689 N ASN A 47 -2.103 3.095 12.894 1.00 0.00 N ATOM 690 CA ASN A 47 -1.459 4.400 12.794 1.00 0.00 C ATOM 691 C ASN A 47 -1.199 4.767 11.336 1.00 0.00 C ATOM 692 O ASN A 47 -1.428 5.904 10.920 1.00 0.00 O ATOM 693 CB ASN A 47 -0.144 4.404 13.576 1.00 0.00 C ATOM 694 CG ASN A 47 -0.337 4.793 15.029 1.00 0.00 C ATOM 695 OD1 ASN A 47 0.032 5.892 15.443 1.00 0.00 O ATOM 696 ND2 ASN A 47 -0.916 3.890 15.811 1.00 0.00 N ATOM 0 H ASN A 47 -1.472 2.331 13.137 1.00 0.00 H new ATOM 0 HA ASN A 47 -2.131 5.144 13.223 1.00 0.00 H new ATOM 0 HB2 ASN A 47 0.309 3.414 13.525 1.00 0.00 H new ATOM 0 HB3 ASN A 47 0.553 5.098 13.106 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -1.071 4.095 16.798 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -1.206 2.992 15.425 1.00 0.00 H new ATOM 703 N LEU A 48 -0.719 3.798 10.565 1.00 0.00 N ATOM 704 CA LEU A 48 -0.427 4.019 9.152 1.00 0.00 C ATOM 705 C LEU A 48 -1.443 4.970 8.529 1.00 0.00 C ATOM 706 O LEU A 48 -1.075 5.979 7.926 1.00 0.00 O ATOM 707 CB LEU A 48 -0.427 2.688 8.397 1.00 0.00 C ATOM 708 CG LEU A 48 0.916 1.961 8.320 1.00 0.00 C ATOM 709 CD1 LEU A 48 1.954 2.828 7.625 1.00 0.00 C ATOM 710 CD2 LEU A 48 1.391 1.568 9.711 1.00 0.00 C ATOM 0 H LEU A 48 -0.524 2.852 10.893 1.00 0.00 H new ATOM 0 HA LEU A 48 0.561 4.472 9.077 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -1.150 2.024 8.871 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -0.778 2.869 7.381 1.00 0.00 H new ATOM 0 HG LEU A 48 0.781 1.052 7.734 1.00 0.00 H new ATOM 0 HD11 LEU A 48 2.903 2.294 7.580 1.00 0.00 H new ATOM 0 HD12 LEU A 48 1.618 3.057 6.614 1.00 0.00 H new ATOM 0 HD13 LEU A 48 2.086 3.755 8.183 1.00 0.00 H new ATOM 0 HD21 LEU A 48 2.348 1.052 9.636 1.00 0.00 H new ATOM 0 HD22 LEU A 48 1.508 2.463 10.322 1.00 0.00 H new ATOM 0 HD23 LEU A 48 0.657 0.907 10.173 1.00 0.00 H new ATOM 722 N SER A 49 -2.722 4.644 8.680 1.00 0.00 N ATOM 723 CA SER A 49 -3.792 5.469 8.130 1.00 0.00 C ATOM 724 C SER A 49 -3.882 6.803 8.865 1.00 0.00 C ATOM 725 O SER A 49 -3.930 7.864 8.244 1.00 0.00 O ATOM 726 CB SER A 49 -5.130 4.733 8.221 1.00 0.00 C ATOM 727 OG SER A 49 -5.022 3.413 7.716 1.00 0.00 O ATOM 0 H SER A 49 -3.043 3.814 9.179 1.00 0.00 H new ATOM 0 HA SER A 49 -3.564 5.666 7.082 1.00 0.00 H new ATOM 0 HB2 SER A 49 -5.462 4.703 9.259 1.00 0.00 H new ATOM 0 HB3 SER A 49 -5.888 5.279 7.660 1.00 0.00 H new ATOM 0 HG SER A 49 -5.685 3.279 7.006 1.00 0.00 H new ATOM 733 N TYR A 50 -3.903 6.740 10.192 1.00 0.00 N ATOM 734 CA TYR A 50 -3.990 7.941 11.013 1.00 0.00 C ATOM 735 C TYR A 50 -3.003 9.001 10.532 1.00 0.00 C ATOM 736 O TYR A 50 -3.377 10.149 10.286 1.00 0.00 O ATOM 737 CB TYR A 50 -3.718 7.603 12.479 1.00 0.00 C ATOM 738 CG TYR A 50 -3.148 8.758 13.272 1.00 0.00 C ATOM 739 CD1 TYR A 50 -3.930 9.861 13.589 1.00 0.00 C ATOM 740 CD2 TYR A 50 -1.827 8.745 13.703 1.00 0.00 C ATOM 741 CE1 TYR A 50 -3.414 10.919 14.312 1.00 0.00 C ATOM 742 CE2 TYR A 50 -1.303 9.798 14.428 1.00 0.00 C ATOM 743 CZ TYR A 50 -2.100 10.883 14.729 1.00 0.00 C ATOM 744 OH TYR A 50 -1.582 11.934 15.451 1.00 0.00 O ATOM 0 H TYR A 50 -3.861 5.869 10.722 1.00 0.00 H new ATOM 0 HA TYR A 50 -5.000 8.341 10.921 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -4.647 7.276 12.946 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -3.025 6.763 12.527 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -4.960 9.892 13.265 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -1.200 7.898 13.467 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -4.036 11.769 14.549 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -0.275 9.772 14.757 1.00 0.00 H new ATOM 0 HH TYR A 50 -0.644 11.751 15.668 1.00 0.00 H new ATOM 754 N HIS A 51 -1.740 8.609 10.400 1.00 0.00 N ATOM 755 CA HIS A 51 -0.699 9.523 9.947 1.00 0.00 C ATOM 756 C HIS A 51 -1.193 10.376 8.783 1.00 0.00 C ATOM 757 O HIS A 51 -1.021 11.596 8.776 1.00 0.00 O ATOM 758 CB HIS A 51 0.549 8.744 9.530 1.00 0.00 C ATOM 759 CG HIS A 51 1.428 9.487 8.572 1.00 0.00 C ATOM 760 ND1 HIS A 51 2.471 10.293 8.979 1.00 0.00 N ATOM 761 CD2 HIS A 51 1.416 9.544 7.220 1.00 0.00 C ATOM 762 CE1 HIS A 51 3.061 10.813 7.918 1.00 0.00 C ATOM 763 NE2 HIS A 51 2.440 10.374 6.838 1.00 0.00 N ATOM 0 H HIS A 51 -1.413 7.664 10.601 1.00 0.00 H new ATOM 0 HA HIS A 51 -0.445 10.183 10.776 1.00 0.00 H new ATOM 0 HB2 HIS A 51 1.126 8.495 10.421 1.00 0.00 H new ATOM 0 HB3 HIS A 51 0.244 7.802 9.074 1.00 0.00 H new ATOM 0 HD1 HIS A 51 2.744 10.461 9.947 1.00 0.00 H new ATOM 0 HD2 HIS A 51 0.728 9.032 6.564 1.00 0.00 H new ATOM 0 HE1 HIS A 51 3.908 11.483 7.931 1.00 0.00 H new ATOM 771 N LEU A 52 -1.806 9.728 7.799 1.00 0.00 N ATOM 772 CA LEU A 52 -2.325 10.427 6.628 1.00 0.00 C ATOM 773 C LEU A 52 -3.526 11.291 6.998 1.00 0.00 C ATOM 774 O LEU A 52 -3.525 12.501 6.773 1.00 0.00 O ATOM 775 CB LEU A 52 -2.720 9.423 5.544 1.00 0.00 C ATOM 776 CG LEU A 52 -1.692 8.334 5.231 1.00 0.00 C ATOM 777 CD1 LEU A 52 -2.386 7.062 4.770 1.00 0.00 C ATOM 778 CD2 LEU A 52 -0.706 8.818 4.178 1.00 0.00 C ATOM 0 H LEU A 52 -1.956 8.719 7.788 1.00 0.00 H new ATOM 0 HA LEU A 52 -1.538 11.076 6.244 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -3.650 8.941 5.845 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -2.928 9.973 4.626 1.00 0.00 H new ATOM 0 HG LEU A 52 -1.138 8.111 6.143 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -1.639 6.299 4.552 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -3.051 6.705 5.556 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -2.966 7.269 3.871 1.00 0.00 H new ATOM 0 HD21 LEU A 52 0.018 8.030 3.968 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -1.244 9.070 3.264 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -0.184 9.701 4.547 1.00 0.00 H new ATOM 790 N GLU A 53 -4.549 10.662 7.569 1.00 0.00 N ATOM 791 CA GLU A 53 -5.755 11.374 7.971 1.00 0.00 C ATOM 792 C GLU A 53 -5.417 12.774 8.477 1.00 0.00 C ATOM 793 O GLU A 53 -6.155 13.730 8.234 1.00 0.00 O ATOM 794 CB GLU A 53 -6.497 10.594 9.058 1.00 0.00 C ATOM 795 CG GLU A 53 -7.981 10.914 9.132 1.00 0.00 C ATOM 796 CD GLU A 53 -8.279 12.089 10.043 1.00 0.00 C ATOM 797 OE1 GLU A 53 -8.346 11.885 11.273 1.00 0.00 O ATOM 798 OE2 GLU A 53 -8.446 13.213 9.525 1.00 0.00 O ATOM 0 H GLU A 53 -4.566 9.661 7.763 1.00 0.00 H new ATOM 0 HA GLU A 53 -6.399 11.467 7.096 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -6.373 9.526 8.876 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -6.039 10.808 10.024 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -8.352 11.132 8.131 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -8.521 10.037 9.488 1.00 0.00 H new ATOM 805 N LYS A 54 -4.296 12.888 9.181 1.00 0.00 N ATOM 806 CA LYS A 54 -3.858 14.170 9.721 1.00 0.00 C ATOM 807 C LYS A 54 -2.873 14.850 8.775 1.00 0.00 C ATOM 808 O LYS A 54 -2.955 16.055 8.541 1.00 0.00 O ATOM 809 CB LYS A 54 -3.211 13.974 11.094 1.00 0.00 C ATOM 810 CG LYS A 54 -4.198 14.043 12.246 1.00 0.00 C ATOM 811 CD LYS A 54 -5.156 12.865 12.232 1.00 0.00 C ATOM 812 CE LYS A 54 -6.052 12.860 13.461 1.00 0.00 C ATOM 813 NZ LYS A 54 -7.197 13.801 13.318 1.00 0.00 N ATOM 0 H LYS A 54 -3.674 12.108 9.391 1.00 0.00 H new ATOM 0 HA LYS A 54 -4.734 14.810 9.827 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -2.708 13.007 11.115 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -2.444 14.735 11.237 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -3.655 14.060 13.191 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -4.763 14.973 12.187 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -5.771 12.905 11.333 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -4.590 11.935 12.190 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -6.430 11.852 13.630 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -5.466 13.132 14.339 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -7.674 13.909 14.236 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -6.848 14.727 12.998 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -7.870 13.425 12.620 1.00 0.00 H new ATOM 827 N ASN A 55 -1.944 14.069 8.233 1.00 0.00 N ATOM 828 CA ASN A 55 -0.944 14.597 7.312 1.00 0.00 C ATOM 829 C ASN A 55 -1.543 14.813 5.926 1.00 0.00 C ATOM 830 O ASN A 55 -1.795 15.947 5.516 1.00 0.00 O ATOM 831 CB ASN A 55 0.249 13.644 7.222 1.00 0.00 C ATOM 832 CG ASN A 55 1.095 13.656 8.481 1.00 0.00 C ATOM 833 OD1 ASN A 55 0.472 13.355 9.614 1.00 0.00 O flip ATOM 834 ND2 ASN A 55 2.294 13.932 8.434 1.00 0.00 N flip ATOM 0 H ASN A 55 -1.863 13.069 8.416 1.00 0.00 H new ATOM 0 HA ASN A 55 -0.604 15.559 7.695 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -0.111 12.632 7.039 1.00 0.00 H new ATOM 0 HB3 ASN A 55 0.868 13.921 6.369 1.00 0.00 H new ATOM 0 HD21 ASN A 55 2.731 14.157 7.540 1.00 0.00 H new ATOM 0 HD22 ASN A 55 2.850 13.935 9.289 1.00 0.00 H new ATOM 841 N HIS A 56 -1.768 13.718 5.207 1.00 0.00 N ATOM 842 CA HIS A 56 -2.338 13.787 3.866 1.00 0.00 C ATOM 843 C HIS A 56 -3.829 13.466 3.892 1.00 0.00 C ATOM 844 O HIS A 56 -4.238 12.305 3.935 1.00 0.00 O ATOM 845 CB HIS A 56 -1.612 12.821 2.930 1.00 0.00 C ATOM 846 CG HIS A 56 -0.121 12.864 3.063 1.00 0.00 C ATOM 847 ND1 HIS A 56 0.742 11.994 3.638 1.00 0.00 N flip ATOM 848 CD2 HIS A 56 0.649 13.897 2.572 1.00 0.00 C flip ATOM 849 CE1 HIS A 56 2.004 12.511 3.484 1.00 0.00 C flip ATOM 850 NE2 HIS A 56 1.921 13.660 2.838 1.00 0.00 N flip ATOM 0 H HIS A 56 -1.564 12.772 5.530 1.00 0.00 H new ATOM 0 HA HIS A 56 -2.210 14.804 3.496 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -1.957 11.807 3.130 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -1.883 13.053 1.900 1.00 0.00 H new ATOM 0 HD2 HIS A 56 0.271 14.764 2.051 1.00 0.00 H new ATOM 0 HE1 HIS A 56 2.917 12.053 3.834 1.00 0.00 H new ATOM 0 HE2 HIS A 56 2.705 14.262 2.587 1.00 0.00 H new ATOM 858 N PRO A 57 -4.663 14.516 3.867 1.00 0.00 N ATOM 859 CA PRO A 57 -6.121 14.371 3.888 1.00 0.00 C ATOM 860 C PRO A 57 -6.664 13.785 2.589 1.00 0.00 C ATOM 861 O PRO A 57 -7.589 12.974 2.602 1.00 0.00 O ATOM 862 CB PRO A 57 -6.618 15.806 4.076 1.00 0.00 C ATOM 863 CG PRO A 57 -5.527 16.660 3.530 1.00 0.00 C ATOM 864 CD PRO A 57 -4.245 15.927 3.817 1.00 0.00 C ATOM 0 HA PRO A 57 -6.451 13.686 4.669 1.00 0.00 H new ATOM 0 HB2 PRO A 57 -7.555 15.973 3.545 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -6.804 16.026 5.127 1.00 0.00 H new ATOM 0 HG2 PRO A 57 -5.654 16.819 2.459 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -5.528 17.643 4.001 1.00 0.00 H new ATOM 0 HD2 PRO A 57 -3.501 16.098 3.039 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -3.801 16.248 4.759 1.00 0.00 H new ATOM 872 N GLU A 58 -6.081 14.202 1.469 1.00 0.00 N ATOM 873 CA GLU A 58 -6.508 13.718 0.161 1.00 0.00 C ATOM 874 C GLU A 58 -6.128 12.251 -0.027 1.00 0.00 C ATOM 875 O GLU A 58 -6.976 11.416 -0.340 1.00 0.00 O ATOM 876 CB GLU A 58 -5.883 14.564 -0.950 1.00 0.00 C ATOM 877 CG GLU A 58 -6.260 16.034 -0.880 1.00 0.00 C ATOM 878 CD GLU A 58 -7.611 16.320 -1.508 1.00 0.00 C ATOM 879 OE1 GLU A 58 -7.735 16.175 -2.742 1.00 0.00 O ATOM 880 OE2 GLU A 58 -8.544 16.689 -0.764 1.00 0.00 O ATOM 0 H GLU A 58 -5.313 14.873 1.441 1.00 0.00 H new ATOM 0 HA GLU A 58 -7.593 13.805 0.107 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -4.798 14.473 -0.898 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -6.190 14.164 -1.916 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -6.273 16.353 0.162 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -5.496 16.626 -1.385 1.00 0.00 H new ATOM 887 N GLU A 59 -4.849 11.948 0.166 1.00 0.00 N ATOM 888 CA GLU A 59 -4.356 10.584 0.017 1.00 0.00 C ATOM 889 C GLU A 59 -5.152 9.620 0.892 1.00 0.00 C ATOM 890 O GLU A 59 -5.537 8.536 0.451 1.00 0.00 O ATOM 891 CB GLU A 59 -2.871 10.511 0.378 1.00 0.00 C ATOM 892 CG GLU A 59 -1.951 10.994 -0.731 1.00 0.00 C ATOM 893 CD GLU A 59 -2.340 12.361 -1.259 1.00 0.00 C ATOM 894 OE1 GLU A 59 -2.113 13.360 -0.545 1.00 0.00 O ATOM 895 OE2 GLU A 59 -2.873 12.431 -2.387 1.00 0.00 O ATOM 0 H GLU A 59 -4.135 12.629 0.426 1.00 0.00 H new ATOM 0 HA GLU A 59 -4.483 10.291 -1.025 1.00 0.00 H new ATOM 0 HB2 GLU A 59 -2.693 11.108 1.272 1.00 0.00 H new ATOM 0 HB3 GLU A 59 -2.616 9.481 0.627 1.00 0.00 H new ATOM 0 HG2 GLU A 59 -0.927 11.031 -0.358 1.00 0.00 H new ATOM 0 HG3 GLU A 59 -1.967 10.275 -1.550 1.00 0.00 H new ATOM 902 N PHE A 60 -5.394 10.021 2.136 1.00 0.00 N ATOM 903 CA PHE A 60 -6.142 9.193 3.075 1.00 0.00 C ATOM 904 C PHE A 60 -7.394 8.621 2.417 1.00 0.00 C ATOM 905 O PHE A 60 -7.661 7.422 2.503 1.00 0.00 O ATOM 906 CB PHE A 60 -6.527 10.008 4.311 1.00 0.00 C ATOM 907 CG PHE A 60 -7.667 9.414 5.089 1.00 0.00 C ATOM 908 CD1 PHE A 60 -7.510 8.218 5.769 1.00 0.00 C ATOM 909 CD2 PHE A 60 -8.895 10.053 5.139 1.00 0.00 C ATOM 910 CE1 PHE A 60 -8.557 7.669 6.485 1.00 0.00 C ATOM 911 CE2 PHE A 60 -9.946 9.510 5.853 1.00 0.00 C ATOM 912 CZ PHE A 60 -9.776 8.316 6.528 1.00 0.00 C ATOM 0 H PHE A 60 -5.083 10.914 2.517 1.00 0.00 H new ATOM 0 HA PHE A 60 -5.503 8.364 3.380 1.00 0.00 H new ATOM 0 HB2 PHE A 60 -5.659 10.095 4.964 1.00 0.00 H new ATOM 0 HB3 PHE A 60 -6.796 11.018 4.001 1.00 0.00 H new ATOM 0 HD1 PHE A 60 -6.558 7.708 5.740 1.00 0.00 H new ATOM 0 HD2 PHE A 60 -9.033 10.987 4.614 1.00 0.00 H new ATOM 0 HE1 PHE A 60 -8.422 6.735 7.010 1.00 0.00 H new ATOM 0 HE2 PHE A 60 -10.899 10.018 5.884 1.00 0.00 H new ATOM 0 HZ PHE A 60 -10.595 7.890 7.088 1.00 0.00 H new ATOM 922 N CYS A 61 -8.159 9.488 1.763 1.00 0.00 N ATOM 923 CA CYS A 61 -9.385 9.071 1.092 1.00 0.00 C ATOM 924 C CYS A 61 -9.108 7.942 0.105 1.00 0.00 C ATOM 925 O CYS A 61 -9.838 6.952 0.058 1.00 0.00 O ATOM 926 CB CYS A 61 -10.022 10.256 0.364 1.00 0.00 C ATOM 927 SG CYS A 61 -11.770 10.025 -0.035 1.00 0.00 S ATOM 0 H CYS A 61 -7.952 10.484 1.683 1.00 0.00 H new ATOM 0 HA CYS A 61 -10.078 8.705 1.850 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -9.916 11.148 0.982 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -9.471 10.440 -0.558 1.00 0.00 H new ATOM 0 HG CYS A 61 -12.219 11.081 -0.647 1.00 0.00 H new ATOM 933 N GLU A 62 -8.048 8.098 -0.683 1.00 0.00 N ATOM 934 CA GLU A 62 -7.676 7.092 -1.671 1.00 0.00 C ATOM 935 C GLU A 62 -7.656 5.699 -1.048 1.00 0.00 C ATOM 936 O GLU A 62 -8.127 4.732 -1.647 1.00 0.00 O ATOM 937 CB GLU A 62 -6.305 7.415 -2.269 1.00 0.00 C ATOM 938 CG GLU A 62 -6.253 8.756 -2.982 1.00 0.00 C ATOM 939 CD GLU A 62 -6.713 8.668 -4.424 1.00 0.00 C ATOM 940 OE1 GLU A 62 -7.940 8.679 -4.658 1.00 0.00 O ATOM 941 OE2 GLU A 62 -5.846 8.588 -5.319 1.00 0.00 O ATOM 0 H GLU A 62 -7.432 8.911 -0.656 1.00 0.00 H new ATOM 0 HA GLU A 62 -8.423 7.106 -2.465 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -5.560 7.407 -1.474 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -6.030 6.628 -2.972 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -6.878 9.472 -2.448 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -5.233 9.140 -2.953 1.00 0.00 H new ATOM 948 N PHE A 63 -7.107 5.605 0.158 1.00 0.00 N ATOM 949 CA PHE A 63 -7.023 4.331 0.863 1.00 0.00 C ATOM 950 C PHE A 63 -8.393 3.906 1.383 1.00 0.00 C ATOM 951 O PHE A 63 -8.611 2.739 1.711 1.00 0.00 O ATOM 952 CB PHE A 63 -6.032 4.430 2.024 1.00 0.00 C ATOM 953 CG PHE A 63 -6.311 3.458 3.135 1.00 0.00 C ATOM 954 CD1 PHE A 63 -5.841 2.156 3.068 1.00 0.00 C ATOM 955 CD2 PHE A 63 -7.042 3.846 4.246 1.00 0.00 C ATOM 956 CE1 PHE A 63 -6.097 1.260 4.089 1.00 0.00 C ATOM 957 CE2 PHE A 63 -7.301 2.954 5.269 1.00 0.00 C ATOM 958 CZ PHE A 63 -6.827 1.660 5.191 1.00 0.00 C ATOM 0 H PHE A 63 -6.713 6.396 0.668 1.00 0.00 H new ATOM 0 HA PHE A 63 -6.671 3.577 0.159 1.00 0.00 H new ATOM 0 HB2 PHE A 63 -5.024 4.258 1.646 1.00 0.00 H new ATOM 0 HB3 PHE A 63 -6.054 5.443 2.425 1.00 0.00 H new ATOM 0 HD1 PHE A 63 -5.269 1.838 2.209 1.00 0.00 H new ATOM 0 HD2 PHE A 63 -7.414 4.858 4.313 1.00 0.00 H new ATOM 0 HE1 PHE A 63 -5.726 0.248 4.025 1.00 0.00 H new ATOM 0 HE2 PHE A 63 -7.874 3.269 6.129 1.00 0.00 H new ATOM 0 HZ PHE A 63 -7.027 0.962 5.990 1.00 0.00 H new ATOM 968 N VAL A 64 -9.314 4.862 1.457 1.00 0.00 N ATOM 969 CA VAL A 64 -10.663 4.588 1.937 1.00 0.00 C ATOM 970 C VAL A 64 -11.710 5.176 0.997 1.00 0.00 C ATOM 971 O VAL A 64 -12.025 6.364 1.065 1.00 0.00 O ATOM 972 CB VAL A 64 -10.882 5.158 3.352 1.00 0.00 C ATOM 973 CG1 VAL A 64 -10.578 6.648 3.381 1.00 0.00 C ATOM 974 CG2 VAL A 64 -12.303 4.886 3.821 1.00 0.00 C ATOM 0 H VAL A 64 -9.150 5.833 1.191 1.00 0.00 H new ATOM 0 HA VAL A 64 -10.774 3.504 1.969 1.00 0.00 H new ATOM 0 HB VAL A 64 -10.196 4.659 4.036 1.00 0.00 H new ATOM 0 HG11 VAL A 64 -10.738 7.033 4.388 1.00 0.00 H new ATOM 0 HG12 VAL A 64 -9.541 6.813 3.090 1.00 0.00 H new ATOM 0 HG13 VAL A 64 -11.237 7.167 2.685 1.00 0.00 H new ATOM 0 HG21 VAL A 64 -12.440 5.295 4.822 1.00 0.00 H new ATOM 0 HG22 VAL A 64 -13.009 5.357 3.136 1.00 0.00 H new ATOM 0 HG23 VAL A 64 -12.480 3.811 3.841 1.00 0.00 H new