USER MOD reduce.3.24.130724 H: found=0, std=0, add=331, rem=0, adj=15 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 133:sc= -0.886 USER MOD Set 1.2: A 35 CYS SG : rot -59:sc= -2.1 USER MOD Set 1.3: A 51 HIS :FLIP no HD1:sc= -1.1 F(o=-4.9!,f=-4.1) USER MOD Set 1.4: A 56 HIS :FLIP no HD1:sc= 0 F(o=-5.7!,f=-4.1) 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 -66:sc= 0.0587 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 41 TYR OH : rot -105:sc= 1.08 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 ASN : amide:sc= -0.278 K(o=-0.28,f=-1.5) USER MOD Single : A 45 THR OG1 : rot 64:sc= 0.134 USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 47 ASN : amide:sc= 0.169 K(o=0.17,f=-1.4!) USER MOD Single : A 49 SER OG : rot 1:sc= 0.301 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0925) USER MOD Single : A 55 ASN :FLIP amide:sc= -0.0319 F(o=-1.2,f=-0.032) USER MOD Single : A 61 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 77 N LYS A 9 -3.159 -2.486 1.659 1.00 0.00 N ATOM 78 CA LYS A 9 -2.892 -1.462 0.656 1.00 0.00 C ATOM 79 C LYS A 9 -2.149 -0.280 1.271 1.00 0.00 C ATOM 80 O LYS A 9 -1.263 0.303 0.645 1.00 0.00 O ATOM 81 CB LYS A 9 -4.201 -0.983 0.025 1.00 0.00 C ATOM 82 CG LYS A 9 -4.598 -1.762 -1.216 1.00 0.00 C ATOM 83 CD LYS A 9 -5.097 -3.154 -0.865 1.00 0.00 C ATOM 84 CE LYS A 9 -3.963 -4.168 -0.865 1.00 0.00 C ATOM 85 NZ LYS A 9 -4.294 -5.368 -0.047 1.00 0.00 N ATOM 0 HA LYS A 9 -2.263 -1.902 -0.118 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -5.000 -1.060 0.763 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -4.106 0.072 -0.233 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -5.376 -1.220 -1.753 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -3.743 -1.840 -1.887 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -5.570 -3.135 0.117 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -5.860 -3.460 -1.581 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -3.749 -4.474 -1.889 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -3.058 -3.701 -0.476 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -3.497 -6.036 -0.072 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -4.474 -5.079 0.936 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -5.143 -5.828 -0.433 1.00 0.00 H new ATOM 99 N VAL A 10 -2.515 0.069 2.501 1.00 0.00 N ATOM 100 CA VAL A 10 -1.881 1.180 3.201 1.00 0.00 C ATOM 101 C VAL A 10 -0.366 1.140 3.038 1.00 0.00 C ATOM 102 O VAL A 10 0.308 2.164 3.151 1.00 0.00 O ATOM 103 CB VAL A 10 -2.226 1.167 4.702 1.00 0.00 C ATOM 104 CG1 VAL A 10 -1.797 -0.147 5.337 1.00 0.00 C ATOM 105 CG2 VAL A 10 -1.576 2.347 5.408 1.00 0.00 C ATOM 0 H VAL A 10 -3.247 -0.402 3.033 1.00 0.00 H new ATOM 0 HA VAL A 10 -2.267 2.097 2.755 1.00 0.00 H new ATOM 0 HB VAL A 10 -3.307 1.259 4.810 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -2.049 -0.138 6.397 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -2.314 -0.973 4.848 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -0.721 -0.273 5.221 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -1.830 2.322 6.468 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -0.494 2.288 5.293 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -1.938 3.277 4.970 1.00 0.00 H new ATOM 115 N TRP A 11 0.163 -0.049 2.771 1.00 0.00 N ATOM 116 CA TRP A 11 1.600 -0.222 2.592 1.00 0.00 C ATOM 117 C TRP A 11 2.111 0.628 1.434 1.00 0.00 C ATOM 118 O TRP A 11 3.141 1.293 1.546 1.00 0.00 O ATOM 119 CB TRP A 11 1.930 -1.695 2.344 1.00 0.00 C ATOM 120 CG TRP A 11 1.830 -2.542 3.576 1.00 0.00 C ATOM 121 CD1 TRP A 11 0.915 -3.527 3.822 1.00 0.00 C ATOM 122 CD2 TRP A 11 2.673 -2.478 4.731 1.00 0.00 C ATOM 123 NE1 TRP A 11 1.140 -4.078 5.060 1.00 0.00 N ATOM 124 CE2 TRP A 11 2.213 -3.453 5.637 1.00 0.00 C ATOM 125 CE3 TRP A 11 3.774 -1.694 5.086 1.00 0.00 C ATOM 126 CZ2 TRP A 11 2.816 -3.661 6.875 1.00 0.00 C ATOM 127 CZ3 TRP A 11 4.370 -1.901 6.315 1.00 0.00 C ATOM 128 CH2 TRP A 11 3.891 -2.879 7.198 1.00 0.00 C ATOM 0 H TRP A 11 -0.381 -0.906 2.674 1.00 0.00 H new ATOM 0 HA TRP A 11 2.097 0.106 3.505 1.00 0.00 H new ATOM 0 HB2 TRP A 11 1.254 -2.089 1.585 1.00 0.00 H new ATOM 0 HB3 TRP A 11 2.940 -1.771 1.941 1.00 0.00 H new ATOM 0 HD1 TRP A 11 0.131 -3.828 3.143 1.00 0.00 H new ATOM 0 HE1 TRP A 11 0.596 -4.831 5.481 1.00 0.00 H new ATOM 0 HE3 TRP A 11 4.152 -0.940 4.412 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 2.448 -4.414 7.556 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 5.220 -1.299 6.601 1.00 0.00 H new ATOM 0 HH2 TRP A 11 4.380 -3.018 8.151 1.00 0.00 H new ATOM 139 N LYS A 12 1.385 0.602 0.322 1.00 0.00 N ATOM 140 CA LYS A 12 1.764 1.372 -0.857 1.00 0.00 C ATOM 141 C LYS A 12 2.338 2.728 -0.461 1.00 0.00 C ATOM 142 O LYS A 12 3.353 3.166 -1.003 1.00 0.00 O ATOM 143 CB LYS A 12 0.554 1.567 -1.774 1.00 0.00 C ATOM 144 CG LYS A 12 0.256 0.364 -2.653 1.00 0.00 C ATOM 145 CD LYS A 12 1.105 0.371 -3.913 1.00 0.00 C ATOM 146 CE LYS A 12 0.907 -0.901 -4.724 1.00 0.00 C ATOM 147 NZ LYS A 12 -0.419 -0.926 -5.402 1.00 0.00 N ATOM 0 H LYS A 12 0.531 0.056 0.212 1.00 0.00 H new ATOM 0 HA LYS A 12 2.533 0.815 -1.392 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -0.322 1.786 -1.164 1.00 0.00 H new ATOM 0 HB3 LYS A 12 0.726 2.436 -2.409 1.00 0.00 H new ATOM 0 HG2 LYS A 12 0.442 -0.552 -2.093 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -0.800 0.363 -2.924 1.00 0.00 H new ATOM 0 HD2 LYS A 12 0.846 1.237 -4.523 1.00 0.00 H new ATOM 0 HD3 LYS A 12 2.156 0.473 -3.644 1.00 0.00 H new ATOM 0 HE2 LYS A 12 1.698 -0.983 -5.470 1.00 0.00 H new ATOM 0 HE3 LYS A 12 0.996 -1.767 -4.068 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -0.515 -1.808 -5.944 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -1.174 -0.873 -4.689 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -0.494 -0.114 -6.047 1.00 0.00 H new ATOM 161 N TYR A 13 1.684 3.387 0.489 1.00 0.00 N ATOM 162 CA TYR A 13 2.130 4.694 0.958 1.00 0.00 C ATOM 163 C TYR A 13 3.345 4.560 1.870 1.00 0.00 C ATOM 164 O TYR A 13 4.414 5.101 1.584 1.00 0.00 O ATOM 165 CB TYR A 13 0.997 5.407 1.700 1.00 0.00 C ATOM 166 CG TYR A 13 -0.258 5.571 0.874 1.00 0.00 C ATOM 167 CD1 TYR A 13 -0.437 6.682 0.059 1.00 0.00 C ATOM 168 CD2 TYR A 13 -1.266 4.615 0.908 1.00 0.00 C ATOM 169 CE1 TYR A 13 -1.583 6.837 -0.697 1.00 0.00 C ATOM 170 CE2 TYR A 13 -2.415 4.761 0.154 1.00 0.00 C ATOM 171 CZ TYR A 13 -2.569 5.874 -0.646 1.00 0.00 C ATOM 172 OH TYR A 13 -3.712 6.023 -1.397 1.00 0.00 O ATOM 0 H TYR A 13 0.843 3.038 0.949 1.00 0.00 H new ATOM 0 HA TYR A 13 2.415 5.286 0.088 1.00 0.00 H new ATOM 0 HB2 TYR A 13 0.757 4.847 2.604 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.344 6.390 2.017 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.333 7.438 0.016 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -1.149 3.743 1.534 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.706 7.707 -1.324 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.188 4.008 0.191 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.217 6.798 -1.074 1.00 0.00 H new ATOM 182 N PHE A 14 3.174 3.835 2.971 1.00 0.00 N ATOM 183 CA PHE A 14 4.256 3.629 3.927 1.00 0.00 C ATOM 184 C PHE A 14 5.062 2.383 3.575 1.00 0.00 C ATOM 185 O PHE A 14 4.551 1.265 3.623 1.00 0.00 O ATOM 186 CB PHE A 14 3.695 3.504 5.345 1.00 0.00 C ATOM 187 CG PHE A 14 2.731 4.597 5.707 1.00 0.00 C ATOM 188 CD1 PHE A 14 1.419 4.557 5.263 1.00 0.00 C ATOM 189 CD2 PHE A 14 3.137 5.665 6.490 1.00 0.00 C ATOM 190 CE1 PHE A 14 0.529 5.561 5.595 1.00 0.00 C ATOM 191 CE2 PHE A 14 2.251 6.672 6.826 1.00 0.00 C ATOM 192 CZ PHE A 14 0.946 6.621 6.376 1.00 0.00 C ATOM 0 H PHE A 14 2.296 3.380 3.223 1.00 0.00 H new ATOM 0 HA PHE A 14 4.918 4.494 3.881 1.00 0.00 H new ATOM 0 HB2 PHE A 14 3.194 2.541 5.445 1.00 0.00 H new ATOM 0 HB3 PHE A 14 4.521 3.509 6.056 1.00 0.00 H new ATOM 0 HD1 PHE A 14 1.088 3.732 4.650 1.00 0.00 H new ATOM 0 HD2 PHE A 14 4.157 5.712 6.842 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -0.491 5.517 5.244 1.00 0.00 H new ATOM 0 HE2 PHE A 14 2.579 7.498 7.440 1.00 0.00 H new ATOM 0 HZ PHE A 14 0.253 7.408 6.634 1.00 0.00 H new ATOM 202 N GLY A 15 6.328 2.585 3.220 1.00 0.00 N ATOM 203 CA GLY A 15 7.186 1.469 2.864 1.00 0.00 C ATOM 204 C GLY A 15 8.344 1.299 3.826 1.00 0.00 C ATOM 205 O GLY A 15 8.659 2.206 4.598 1.00 0.00 O ATOM 0 H GLY A 15 6.774 3.501 3.173 1.00 0.00 H new ATOM 0 HA2 GLY A 15 6.596 0.553 2.845 1.00 0.00 H new ATOM 0 HA3 GLY A 15 7.574 1.620 1.856 1.00 0.00 H new ATOM 435 N ILE A 30 7.701 1.955 10.788 1.00 0.00 N ATOM 436 CA ILE A 30 7.092 2.426 9.550 1.00 0.00 C ATOM 437 C ILE A 30 7.389 3.904 9.320 1.00 0.00 C ATOM 438 O ILE A 30 7.536 4.674 10.270 1.00 0.00 O ATOM 439 CB ILE A 30 5.567 2.215 9.557 1.00 0.00 C ATOM 440 CG1 ILE A 30 5.224 0.832 10.114 1.00 0.00 C ATOM 441 CG2 ILE A 30 5.003 2.382 8.153 1.00 0.00 C ATOM 442 CD1 ILE A 30 5.528 -0.298 9.155 1.00 0.00 C ATOM 0 HA ILE A 30 7.527 1.840 8.741 1.00 0.00 H new ATOM 0 HB ILE A 30 5.114 2.968 10.202 1.00 0.00 H new ATOM 0 HG12 ILE A 30 5.780 0.673 11.038 1.00 0.00 H new ATOM 0 HG13 ILE A 30 4.165 0.805 10.371 1.00 0.00 H new ATOM 0 HG21 ILE A 30 3.924 2.230 8.174 1.00 0.00 H new ATOM 0 HG22 ILE A 30 5.221 3.387 7.790 1.00 0.00 H new ATOM 0 HG23 ILE A 30 5.460 1.649 7.488 1.00 0.00 H new ATOM 0 HD11 ILE A 30 5.260 -1.249 9.616 1.00 0.00 H new ATOM 0 HD12 ILE A 30 4.952 -0.163 8.240 1.00 0.00 H new ATOM 0 HD13 ILE A 30 6.592 -0.297 8.917 1.00 0.00 H new ATOM 454 N TYR A 31 7.474 4.295 8.053 1.00 0.00 N ATOM 455 CA TYR A 31 7.753 5.681 7.698 1.00 0.00 C ATOM 456 C TYR A 31 7.003 6.080 6.431 1.00 0.00 C ATOM 457 O TYR A 31 6.738 5.247 5.563 1.00 0.00 O ATOM 458 CB TYR A 31 9.256 5.886 7.500 1.00 0.00 C ATOM 459 CG TYR A 31 9.723 5.616 6.088 1.00 0.00 C ATOM 460 CD1 TYR A 31 10.085 4.336 5.687 1.00 0.00 C ATOM 461 CD2 TYR A 31 9.801 6.642 5.153 1.00 0.00 C ATOM 462 CE1 TYR A 31 10.513 4.086 4.397 1.00 0.00 C ATOM 463 CE2 TYR A 31 10.227 6.401 3.861 1.00 0.00 C ATOM 464 CZ TYR A 31 10.582 5.121 3.488 1.00 0.00 C ATOM 465 OH TYR A 31 11.007 4.876 2.203 1.00 0.00 O ATOM 0 H TYR A 31 7.354 3.671 7.255 1.00 0.00 H new ATOM 0 HA TYR A 31 7.411 6.315 8.516 1.00 0.00 H new ATOM 0 HB2 TYR A 31 9.513 6.911 7.769 1.00 0.00 H new ATOM 0 HB3 TYR A 31 9.797 5.232 8.184 1.00 0.00 H new ATOM 0 HD1 TYR A 31 10.031 3.523 6.395 1.00 0.00 H new ATOM 0 HD2 TYR A 31 9.524 7.645 5.442 1.00 0.00 H new ATOM 0 HE1 TYR A 31 10.792 3.085 4.102 1.00 0.00 H new ATOM 0 HE2 TYR A 31 10.282 7.210 3.147 1.00 0.00 H new ATOM 0 HH TYR A 31 10.997 5.711 1.690 1.00 0.00 H new ATOM 475 N CYS A 32 6.663 7.361 6.331 1.00 0.00 N ATOM 476 CA CYS A 32 5.944 7.873 5.171 1.00 0.00 C ATOM 477 C CYS A 32 6.911 8.463 4.148 1.00 0.00 C ATOM 478 O CYS A 32 7.562 9.475 4.406 1.00 0.00 O ATOM 479 CB CYS A 32 4.930 8.935 5.602 1.00 0.00 C ATOM 480 SG CYS A 32 3.903 9.578 4.242 1.00 0.00 S ATOM 0 H CYS A 32 6.874 8.063 7.040 1.00 0.00 H new ATOM 0 HA CYS A 32 5.415 7.041 4.706 1.00 0.00 H new ATOM 0 HB2 CYS A 32 4.278 8.511 6.366 1.00 0.00 H new ATOM 0 HB3 CYS A 32 5.464 9.766 6.064 1.00 0.00 H new ATOM 0 HG CYS A 32 2.656 9.591 4.609 1.00 0.00 H new ATOM 485 N ARG A 33 6.998 7.822 2.987 1.00 0.00 N ATOM 486 CA ARG A 33 7.886 8.281 1.926 1.00 0.00 C ATOM 487 C ARG A 33 7.382 9.591 1.325 1.00 0.00 C ATOM 488 O ARG A 33 8.171 10.418 0.867 1.00 0.00 O ATOM 489 CB ARG A 33 8.001 7.218 0.832 1.00 0.00 C ATOM 490 CG ARG A 33 6.661 6.779 0.265 1.00 0.00 C ATOM 491 CD ARG A 33 6.264 7.620 -0.938 1.00 0.00 C ATOM 492 NE ARG A 33 5.161 7.021 -1.685 1.00 0.00 N ATOM 493 CZ ARG A 33 4.929 7.260 -2.971 1.00 0.00 C ATOM 494 NH1 ARG A 33 5.718 8.081 -3.649 1.00 0.00 N ATOM 495 NH2 ARG A 33 3.905 6.676 -3.581 1.00 0.00 N ATOM 0 H ARG A 33 6.464 6.984 2.757 1.00 0.00 H new ATOM 0 HA ARG A 33 8.871 8.454 2.360 1.00 0.00 H new ATOM 0 HB2 ARG A 33 8.618 7.607 0.022 1.00 0.00 H new ATOM 0 HB3 ARG A 33 8.518 6.347 1.236 1.00 0.00 H new ATOM 0 HG2 ARG A 33 6.713 5.729 -0.024 1.00 0.00 H new ATOM 0 HG3 ARG A 33 5.894 6.859 1.036 1.00 0.00 H new ATOM 0 HD2 ARG A 33 5.976 8.617 -0.604 1.00 0.00 H new ATOM 0 HD3 ARG A 33 7.125 7.740 -1.596 1.00 0.00 H new ATOM 0 HE ARG A 33 4.535 6.384 -1.192 1.00 0.00 H new ATOM 0 HH11 ARG A 33 6.506 8.531 -3.184 1.00 0.00 H new ATOM 0 HH12 ARG A 33 5.537 8.263 -4.636 1.00 0.00 H new ATOM 0 HH21 ARG A 33 3.296 6.043 -3.062 1.00 0.00 H new ATOM 0 HH22 ARG A 33 3.727 6.860 -4.568 1.00 0.00 H new ATOM 509 N ILE A 34 6.066 9.770 1.330 1.00 0.00 N ATOM 510 CA ILE A 34 5.458 10.979 0.786 1.00 0.00 C ATOM 511 C ILE A 34 6.034 12.228 1.445 1.00 0.00 C ATOM 512 O ILE A 34 6.513 13.136 0.766 1.00 0.00 O ATOM 513 CB ILE A 34 3.930 10.972 0.972 1.00 0.00 C ATOM 514 CG1 ILE A 34 3.316 9.748 0.290 1.00 0.00 C ATOM 515 CG2 ILE A 34 3.324 12.253 0.418 1.00 0.00 C ATOM 516 CD1 ILE A 34 1.887 9.478 0.704 1.00 0.00 C ATOM 0 H ILE A 34 5.400 9.094 1.704 1.00 0.00 H new ATOM 0 HA ILE A 34 5.686 10.996 -0.280 1.00 0.00 H new ATOM 0 HB ILE A 34 3.709 10.919 2.038 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.352 9.888 -0.790 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.923 8.872 0.518 1.00 0.00 H new ATOM 0 HG21 ILE A 34 2.243 12.234 0.557 1.00 0.00 H new ATOM 0 HG22 ILE A 34 3.742 13.111 0.945 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.552 12.333 -0.645 1.00 0.00 H new ATOM 0 HD11 ILE A 34 1.517 8.596 0.181 1.00 0.00 H new ATOM 0 HD12 ILE A 34 1.846 9.306 1.780 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.266 10.337 0.450 1.00 0.00 H new ATOM 528 N CYS A 35 5.985 12.266 2.773 1.00 0.00 N ATOM 529 CA CYS A 35 6.503 13.402 3.525 1.00 0.00 C ATOM 530 C CYS A 35 7.784 13.026 4.265 1.00 0.00 C ATOM 531 O CYS A 35 8.168 13.682 5.233 1.00 0.00 O ATOM 532 CB CYS A 35 5.454 13.902 4.520 1.00 0.00 C ATOM 533 SG CYS A 35 5.072 12.721 5.854 1.00 0.00 S ATOM 0 H CYS A 35 5.592 11.523 3.350 1.00 0.00 H new ATOM 0 HA CYS A 35 6.733 14.199 2.818 1.00 0.00 H new ATOM 0 HB2 CYS A 35 5.805 14.834 4.964 1.00 0.00 H new ATOM 0 HB3 CYS A 35 4.536 14.132 3.979 1.00 0.00 H new ATOM 0 HG CYS A 35 4.636 11.610 5.338 1.00 0.00 H new ATOM 538 N MET A 36 8.440 11.968 3.801 1.00 0.00 N ATOM 539 CA MET A 36 9.678 11.506 4.418 1.00 0.00 C ATOM 540 C MET A 36 9.604 11.621 5.937 1.00 0.00 C ATOM 541 O MET A 36 10.562 12.044 6.584 1.00 0.00 O ATOM 542 CB MET A 36 10.867 12.312 3.891 1.00 0.00 C ATOM 543 CG MET A 36 12.201 11.604 4.053 1.00 0.00 C ATOM 544 SD MET A 36 12.257 10.021 3.192 1.00 0.00 S ATOM 545 CE MET A 36 12.654 10.554 1.529 1.00 0.00 C ATOM 0 H MET A 36 8.135 11.414 3.000 1.00 0.00 H new ATOM 0 HA MET A 36 9.815 10.457 4.157 1.00 0.00 H new ATOM 0 HB2 MET A 36 10.707 12.531 2.835 1.00 0.00 H new ATOM 0 HB3 MET A 36 10.907 13.268 4.413 1.00 0.00 H new ATOM 0 HG2 MET A 36 12.997 12.246 3.676 1.00 0.00 H new ATOM 0 HG3 MET A 36 12.396 11.443 5.113 1.00 0.00 H new ATOM 0 HE1 MET A 36 12.723 9.685 0.875 1.00 0.00 H new ATOM 0 HE2 MET A 36 11.873 11.221 1.164 1.00 0.00 H new ATOM 0 HE3 MET A 36 13.608 11.081 1.534 1.00 0.00 H new ATOM 555 N ALA A 37 8.462 11.241 6.500 1.00 0.00 N ATOM 556 CA ALA A 37 8.265 11.300 7.943 1.00 0.00 C ATOM 557 C ALA A 37 8.398 9.917 8.572 1.00 0.00 C ATOM 558 O ALA A 37 8.640 8.931 7.877 1.00 0.00 O ATOM 559 CB ALA A 37 6.904 11.900 8.266 1.00 0.00 C ATOM 0 H ALA A 37 7.659 10.889 5.979 1.00 0.00 H new ATOM 0 HA ALA A 37 9.041 11.939 8.365 1.00 0.00 H new ATOM 0 HB1 ALA A 37 6.770 11.938 9.347 1.00 0.00 H new ATOM 0 HB2 ALA A 37 6.845 12.909 7.857 1.00 0.00 H new ATOM 0 HB3 ALA A 37 6.121 11.284 7.825 1.00 0.00 H new ATOM 565 N GLN A 38 8.240 9.854 9.890 1.00 0.00 N ATOM 566 CA GLN A 38 8.345 8.591 10.612 1.00 0.00 C ATOM 567 C GLN A 38 7.096 8.338 11.450 1.00 0.00 C ATOM 568 O GLN A 38 6.757 9.128 12.332 1.00 0.00 O ATOM 569 CB GLN A 38 9.583 8.594 11.509 1.00 0.00 C ATOM 570 CG GLN A 38 10.832 8.062 10.825 1.00 0.00 C ATOM 571 CD GLN A 38 12.107 8.472 11.535 1.00 0.00 C ATOM 572 OE1 GLN A 38 12.840 9.343 11.065 1.00 0.00 O ATOM 573 NE2 GLN A 38 12.378 7.846 12.674 1.00 0.00 N ATOM 0 H GLN A 38 8.039 10.662 10.479 1.00 0.00 H new ATOM 0 HA GLN A 38 8.438 7.789 9.880 1.00 0.00 H new ATOM 0 HB2 GLN A 38 9.772 9.612 11.850 1.00 0.00 H new ATOM 0 HB3 GLN A 38 9.380 7.993 12.395 1.00 0.00 H new ATOM 0 HG2 GLN A 38 10.781 6.974 10.779 1.00 0.00 H new ATOM 0 HG3 GLN A 38 10.861 8.424 9.797 1.00 0.00 H new ATOM 0 HE21 GLN A 38 11.742 7.130 13.026 1.00 0.00 H new ATOM 0 HE22 GLN A 38 13.222 8.081 13.197 1.00 0.00 H new ATOM 582 N ILE A 39 6.414 7.233 11.168 1.00 0.00 N ATOM 583 CA ILE A 39 5.203 6.876 11.896 1.00 0.00 C ATOM 584 C ILE A 39 5.434 5.658 12.783 1.00 0.00 C ATOM 585 O ILE A 39 5.877 4.610 12.314 1.00 0.00 O ATOM 586 CB ILE A 39 4.035 6.583 10.936 1.00 0.00 C ATOM 587 CG1 ILE A 39 3.730 7.814 10.079 1.00 0.00 C ATOM 588 CG2 ILE A 39 2.801 6.157 11.718 1.00 0.00 C ATOM 589 CD1 ILE A 39 4.640 7.954 8.879 1.00 0.00 C ATOM 0 H ILE A 39 6.680 6.569 10.440 1.00 0.00 H new ATOM 0 HA ILE A 39 4.945 7.733 12.519 1.00 0.00 H new ATOM 0 HB ILE A 39 4.323 5.765 10.275 1.00 0.00 H new ATOM 0 HG12 ILE A 39 2.696 7.762 9.737 1.00 0.00 H new ATOM 0 HG13 ILE A 39 3.817 8.708 10.697 1.00 0.00 H new ATOM 0 HG21 ILE A 39 1.984 5.953 11.026 1.00 0.00 H new ATOM 0 HG22 ILE A 39 3.025 5.256 12.289 1.00 0.00 H new ATOM 0 HG23 ILE A 39 2.509 6.956 12.400 1.00 0.00 H new ATOM 0 HD11 ILE A 39 4.367 8.847 8.317 1.00 0.00 H new ATOM 0 HD12 ILE A 39 5.674 8.038 9.214 1.00 0.00 H new ATOM 0 HD13 ILE A 39 4.536 7.078 8.239 1.00 0.00 H new ATOM 601 N ALA A 40 5.129 5.803 14.069 1.00 0.00 N ATOM 602 CA ALA A 40 5.300 4.713 15.022 1.00 0.00 C ATOM 603 C ALA A 40 4.271 3.613 14.788 1.00 0.00 C ATOM 604 O ALA A 40 3.106 3.890 14.500 1.00 0.00 O ATOM 605 CB ALA A 40 5.201 5.238 16.447 1.00 0.00 C ATOM 0 H ALA A 40 4.762 6.664 14.474 1.00 0.00 H new ATOM 0 HA ALA A 40 6.291 4.284 14.873 1.00 0.00 H new ATOM 0 HB1 ALA A 40 5.330 4.414 17.148 1.00 0.00 H new ATOM 0 HB2 ALA A 40 5.979 5.983 16.615 1.00 0.00 H new ATOM 0 HB3 ALA A 40 4.223 5.694 16.600 1.00 0.00 H new ATOM 611 N TYR A 41 4.707 2.364 14.913 1.00 0.00 N ATOM 612 CA TYR A 41 3.824 1.222 14.711 1.00 0.00 C ATOM 613 C TYR A 41 3.583 0.482 16.024 1.00 0.00 C ATOM 614 O TYR A 41 4.488 0.344 16.847 1.00 0.00 O ATOM 615 CB TYR A 41 4.418 0.267 13.676 1.00 0.00 C ATOM 616 CG TYR A 41 3.425 -0.740 13.140 1.00 0.00 C ATOM 617 CD1 TYR A 41 2.447 -0.363 12.228 1.00 0.00 C ATOM 618 CD2 TYR A 41 3.465 -2.068 13.546 1.00 0.00 C ATOM 619 CE1 TYR A 41 1.537 -1.279 11.737 1.00 0.00 C ATOM 620 CE2 TYR A 41 2.560 -2.991 13.059 1.00 0.00 C ATOM 621 CZ TYR A 41 1.598 -2.592 12.155 1.00 0.00 C ATOM 622 OH TYR A 41 0.694 -3.508 11.668 1.00 0.00 O ATOM 0 H TYR A 41 5.667 2.117 15.153 1.00 0.00 H new ATOM 0 HA TYR A 41 2.868 1.595 14.343 1.00 0.00 H new ATOM 0 HB2 TYR A 41 4.818 0.848 12.845 1.00 0.00 H new ATOM 0 HB3 TYR A 41 5.256 -0.266 14.125 1.00 0.00 H new ATOM 0 HD1 TYR A 41 2.397 0.664 11.897 1.00 0.00 H new ATOM 0 HD2 TYR A 41 4.216 -2.384 14.254 1.00 0.00 H new ATOM 0 HE1 TYR A 41 0.782 -0.969 11.030 1.00 0.00 H new ATOM 0 HE2 TYR A 41 2.606 -4.020 13.385 1.00 0.00 H new ATOM 0 HH TYR A 41 0.023 -3.703 12.355 1.00 0.00 H new ATOM 632 N SER A 42 2.356 0.006 16.211 1.00 0.00 N ATOM 633 CA SER A 42 1.994 -0.718 17.424 1.00 0.00 C ATOM 634 C SER A 42 1.623 -2.163 17.103 1.00 0.00 C ATOM 635 O SER A 42 2.367 -3.091 17.416 1.00 0.00 O ATOM 636 CB SER A 42 0.827 -0.024 18.128 1.00 0.00 C ATOM 637 OG SER A 42 1.248 1.181 18.745 1.00 0.00 O ATOM 0 H SER A 42 1.596 0.109 15.538 1.00 0.00 H new ATOM 0 HA SER A 42 2.859 -0.722 18.088 1.00 0.00 H new ATOM 0 HB2 SER A 42 0.038 0.189 17.407 1.00 0.00 H new ATOM 0 HB3 SER A 42 0.402 -0.691 18.878 1.00 0.00 H new ATOM 0 HG SER A 42 0.484 1.607 19.187 1.00 0.00 H new ATOM 643 N GLY A 43 0.464 -2.344 16.477 1.00 0.00 N ATOM 644 CA GLY A 43 0.012 -3.678 16.124 1.00 0.00 C ATOM 645 C GLY A 43 -0.582 -3.739 14.731 1.00 0.00 C ATOM 646 O GLY A 43 -0.028 -4.381 13.840 1.00 0.00 O ATOM 0 H GLY A 43 -0.170 -1.591 16.208 1.00 0.00 H new ATOM 0 HA2 GLY A 43 0.851 -4.371 16.189 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -0.732 -4.010 16.848 1.00 0.00 H new ATOM 650 N ASN A 44 -1.715 -3.070 14.543 1.00 0.00 N ATOM 651 CA ASN A 44 -2.388 -3.053 13.249 1.00 0.00 C ATOM 652 C ASN A 44 -2.090 -1.759 12.499 1.00 0.00 C ATOM 653 O ASN A 44 -1.604 -0.788 13.080 1.00 0.00 O ATOM 654 CB ASN A 44 -3.898 -3.212 13.434 1.00 0.00 C ATOM 655 CG ASN A 44 -4.426 -2.408 14.606 1.00 0.00 C ATOM 656 OD1 ASN A 44 -4.102 -1.231 14.762 1.00 0.00 O ATOM 657 ND2 ASN A 44 -5.243 -3.043 15.439 1.00 0.00 N ATOM 0 H ASN A 44 -2.186 -2.532 15.270 1.00 0.00 H new ATOM 0 HA ASN A 44 -2.011 -3.889 12.660 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -4.408 -2.898 12.523 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -4.134 -4.266 13.584 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -5.629 -2.554 16.247 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -5.485 -4.020 15.271 1.00 0.00 H new ATOM 664 N THR A 45 -2.384 -1.751 11.202 1.00 0.00 N ATOM 665 CA THR A 45 -2.148 -0.578 10.371 1.00 0.00 C ATOM 666 C THR A 45 -3.283 0.431 10.508 1.00 0.00 C ATOM 667 O THR A 45 -3.816 0.919 9.512 1.00 0.00 O ATOM 668 CB THR A 45 -1.994 -0.962 8.887 1.00 0.00 C ATOM 669 OG1 THR A 45 -3.209 -1.545 8.404 1.00 0.00 O ATOM 670 CG2 THR A 45 -0.845 -1.940 8.698 1.00 0.00 C ATOM 0 H THR A 45 -2.787 -2.545 10.705 1.00 0.00 H new ATOM 0 HA THR A 45 -1.220 -0.126 10.720 1.00 0.00 H new ATOM 0 HB THR A 45 -1.776 -0.057 8.320 1.00 0.00 H new ATOM 0 HG1 THR A 45 -3.927 -0.878 8.435 1.00 0.00 H new ATOM 0 HG21 THR A 45 -0.756 -2.197 7.642 1.00 0.00 H new ATOM 0 HG22 THR A 45 0.083 -1.482 9.040 1.00 0.00 H new ATOM 0 HG23 THR A 45 -1.038 -2.844 9.276 1.00 0.00 H new ATOM 678 N SER A 46 -3.648 0.739 11.748 1.00 0.00 N ATOM 679 CA SER A 46 -4.723 1.688 12.015 1.00 0.00 C ATOM 680 C SER A 46 -4.195 3.119 12.021 1.00 0.00 C ATOM 681 O SER A 46 -4.808 4.021 11.451 1.00 0.00 O ATOM 682 CB SER A 46 -5.389 1.372 13.356 1.00 0.00 C ATOM 683 OG SER A 46 -6.520 2.198 13.570 1.00 0.00 O ATOM 0 H SER A 46 -3.215 0.346 12.584 1.00 0.00 H new ATOM 0 HA SER A 46 -5.462 1.596 11.219 1.00 0.00 H new ATOM 0 HB2 SER A 46 -5.690 0.325 13.378 1.00 0.00 H new ATOM 0 HB3 SER A 46 -4.672 1.515 14.164 1.00 0.00 H new ATOM 0 HG SER A 46 -6.929 1.976 14.432 1.00 0.00 H new ATOM 689 N ASN A 47 -3.053 3.319 12.670 1.00 0.00 N ATOM 690 CA ASN A 47 -2.441 4.641 12.752 1.00 0.00 C ATOM 691 C ASN A 47 -1.984 5.115 11.375 1.00 0.00 C ATOM 692 O ASN A 47 -2.129 6.288 11.031 1.00 0.00 O ATOM 693 CB ASN A 47 -1.253 4.617 13.715 1.00 0.00 C ATOM 694 CG ASN A 47 -1.524 3.775 14.947 1.00 0.00 C ATOM 695 OD1 ASN A 47 -1.380 2.552 14.920 1.00 0.00 O ATOM 696 ND2 ASN A 47 -1.919 4.427 16.034 1.00 0.00 N ATOM 0 H ASN A 47 -2.532 2.583 13.147 1.00 0.00 H new ATOM 0 HA ASN A 47 -3.190 5.338 13.127 1.00 0.00 H new ATOM 0 HB2 ASN A 47 -0.377 4.227 13.197 1.00 0.00 H new ATOM 0 HB3 ASN A 47 -1.015 5.636 14.020 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -2.117 3.914 16.893 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -2.025 5.441 16.010 1.00 0.00 H new ATOM 703 N LEU A 48 -1.433 4.194 10.592 1.00 0.00 N ATOM 704 CA LEU A 48 -0.955 4.517 9.252 1.00 0.00 C ATOM 705 C LEU A 48 -1.980 5.356 8.496 1.00 0.00 C ATOM 706 O LEU A 48 -1.687 6.471 8.064 1.00 0.00 O ATOM 707 CB LEU A 48 -0.655 3.235 8.474 1.00 0.00 C ATOM 708 CG LEU A 48 0.728 2.623 8.696 1.00 0.00 C ATOM 709 CD1 LEU A 48 1.816 3.652 8.434 1.00 0.00 C ATOM 710 CD2 LEU A 48 0.845 2.069 10.109 1.00 0.00 C ATOM 0 H LEU A 48 -1.306 3.218 10.862 1.00 0.00 H new ATOM 0 HA LEU A 48 -0.038 5.098 9.350 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -1.406 2.490 8.737 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -0.771 3.444 7.411 1.00 0.00 H new ATOM 0 HG LEU A 48 0.857 1.801 7.992 1.00 0.00 H new ATOM 0 HD11 LEU A 48 2.793 3.198 8.597 1.00 0.00 H new ATOM 0 HD12 LEU A 48 1.746 4.002 7.404 1.00 0.00 H new ATOM 0 HD13 LEU A 48 1.690 4.496 9.113 1.00 0.00 H new ATOM 0 HD21 LEU A 48 1.836 1.637 10.250 1.00 0.00 H new ATOM 0 HD22 LEU A 48 0.694 2.873 10.829 1.00 0.00 H new ATOM 0 HD23 LEU A 48 0.089 1.299 10.262 1.00 0.00 H new ATOM 722 N SER A 49 -3.183 4.813 8.340 1.00 0.00 N ATOM 723 CA SER A 49 -4.252 5.511 7.635 1.00 0.00 C ATOM 724 C SER A 49 -4.570 6.841 8.310 1.00 0.00 C ATOM 725 O SER A 49 -4.924 7.817 7.648 1.00 0.00 O ATOM 726 CB SER A 49 -5.509 4.640 7.580 1.00 0.00 C ATOM 727 OG SER A 49 -5.843 4.146 8.865 1.00 0.00 O ATOM 0 H SER A 49 -3.442 3.892 8.692 1.00 0.00 H new ATOM 0 HA SER A 49 -3.913 5.712 6.619 1.00 0.00 H new ATOM 0 HB2 SER A 49 -6.341 5.221 7.183 1.00 0.00 H new ATOM 0 HB3 SER A 49 -5.348 3.806 6.897 1.00 0.00 H new ATOM 0 HG SER A 49 -5.203 4.488 9.524 1.00 0.00 H new ATOM 733 N TYR A 50 -4.441 6.872 9.632 1.00 0.00 N ATOM 734 CA TYR A 50 -4.717 8.081 10.399 1.00 0.00 C ATOM 735 C TYR A 50 -3.706 9.176 10.071 1.00 0.00 C ATOM 736 O TYR A 50 -4.069 10.340 9.898 1.00 0.00 O ATOM 737 CB TYR A 50 -4.689 7.777 11.898 1.00 0.00 C ATOM 738 CG TYR A 50 -4.707 9.014 12.767 1.00 0.00 C ATOM 739 CD1 TYR A 50 -3.602 9.853 12.838 1.00 0.00 C ATOM 740 CD2 TYR A 50 -5.829 9.344 13.517 1.00 0.00 C ATOM 741 CE1 TYR A 50 -3.614 10.984 13.632 1.00 0.00 C ATOM 742 CE2 TYR A 50 -5.851 10.474 14.312 1.00 0.00 C ATOM 743 CZ TYR A 50 -4.740 11.290 14.366 1.00 0.00 C ATOM 744 OH TYR A 50 -4.757 12.416 15.158 1.00 0.00 O ATOM 0 H TYR A 50 -4.147 6.074 10.195 1.00 0.00 H new ATOM 0 HA TYR A 50 -5.711 8.435 10.126 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -5.547 7.154 12.150 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -3.795 7.196 12.126 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -2.719 9.617 12.263 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -6.700 8.706 13.478 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -2.746 11.625 13.677 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -6.732 10.717 14.887 1.00 0.00 H new ATOM 0 HH TYR A 50 -5.625 12.487 15.607 1.00 0.00 H new ATOM 754 N HIS A 51 -2.436 8.794 9.988 1.00 0.00 N ATOM 755 CA HIS A 51 -1.371 9.742 9.680 1.00 0.00 C ATOM 756 C HIS A 51 -1.731 10.587 8.462 1.00 0.00 C ATOM 757 O HIS A 51 -1.505 11.797 8.443 1.00 0.00 O ATOM 758 CB HIS A 51 -0.056 9.002 9.432 1.00 0.00 C ATOM 759 CG HIS A 51 0.905 9.762 8.571 1.00 0.00 C ATOM 760 ND1 HIS A 51 0.881 10.035 7.245 1.00 0.00 N flip ATOM 761 CD2 HIS A 51 2.058 10.340 9.059 1.00 0.00 C flip ATOM 762 CE1 HIS A 51 2.007 10.767 6.960 1.00 0.00 C flip ATOM 763 NE2 HIS A 51 2.700 10.937 8.071 1.00 0.00 N flip ATOM 0 H HIS A 51 -2.119 7.835 10.130 1.00 0.00 H new ATOM 0 HA HIS A 51 -1.250 10.405 10.537 1.00 0.00 H new ATOM 0 HB2 HIS A 51 0.418 8.789 10.390 1.00 0.00 H new ATOM 0 HB3 HIS A 51 -0.272 8.042 8.962 1.00 0.00 H new ATOM 0 HD2 HIS A 51 2.385 10.309 10.088 1.00 0.00 H new ATOM 0 HE1 HIS A 51 2.281 11.143 5.985 1.00 0.00 H new ATOM 0 HE2 HIS A 51 3.582 11.443 8.152 1.00 0.00 H new ATOM 771 N LEU A 52 -2.291 9.941 7.445 1.00 0.00 N ATOM 772 CA LEU A 52 -2.682 10.632 6.221 1.00 0.00 C ATOM 773 C LEU A 52 -3.929 11.480 6.450 1.00 0.00 C ATOM 774 O LEU A 52 -3.917 12.690 6.226 1.00 0.00 O ATOM 775 CB LEU A 52 -2.936 9.622 5.101 1.00 0.00 C ATOM 776 CG LEU A 52 -1.886 8.523 4.937 1.00 0.00 C ATOM 777 CD1 LEU A 52 -2.520 7.258 4.379 1.00 0.00 C ATOM 778 CD2 LEU A 52 -0.755 8.997 4.035 1.00 0.00 C ATOM 0 H LEU A 52 -2.485 8.940 7.444 1.00 0.00 H new ATOM 0 HA LEU A 52 -1.865 11.292 5.928 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -3.902 9.150 5.277 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -3.014 10.166 4.160 1.00 0.00 H new ATOM 0 HG LEU A 52 -1.471 8.294 5.918 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -1.758 6.487 4.269 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -3.295 6.908 5.061 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -2.963 7.472 3.406 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -0.017 8.202 3.929 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -1.155 9.253 3.054 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -0.282 9.875 4.475 1.00 0.00 H new ATOM 790 N GLU A 53 -5.002 10.837 6.898 1.00 0.00 N ATOM 791 CA GLU A 53 -6.257 11.534 7.158 1.00 0.00 C ATOM 792 C GLU A 53 -6.003 12.876 7.837 1.00 0.00 C ATOM 793 O GLU A 53 -6.816 13.796 7.743 1.00 0.00 O ATOM 794 CB GLU A 53 -7.172 10.673 8.031 1.00 0.00 C ATOM 795 CG GLU A 53 -8.650 10.975 7.845 1.00 0.00 C ATOM 796 CD GLU A 53 -9.516 10.327 8.908 1.00 0.00 C ATOM 797 OE1 GLU A 53 -9.228 9.171 9.285 1.00 0.00 O ATOM 798 OE2 GLU A 53 -10.481 10.976 9.364 1.00 0.00 O ATOM 0 H GLU A 53 -5.028 9.835 7.089 1.00 0.00 H new ATOM 0 HA GLU A 53 -6.747 11.718 6.202 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -6.993 9.622 7.804 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -6.908 10.823 9.078 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -8.802 12.054 7.866 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -8.967 10.628 6.862 1.00 0.00 H new ATOM 805 N LYS A 54 -4.869 12.981 8.521 1.00 0.00 N ATOM 806 CA LYS A 54 -4.505 14.210 9.216 1.00 0.00 C ATOM 807 C LYS A 54 -3.476 15.004 8.416 1.00 0.00 C ATOM 808 O LYS A 54 -3.532 16.231 8.362 1.00 0.00 O ATOM 809 CB LYS A 54 -3.949 13.890 10.606 1.00 0.00 C ATOM 810 CG LYS A 54 -5.019 13.777 11.677 1.00 0.00 C ATOM 811 CD LYS A 54 -5.934 12.589 11.429 1.00 0.00 C ATOM 812 CE LYS A 54 -7.065 12.534 12.445 1.00 0.00 C ATOM 813 NZ LYS A 54 -8.045 13.637 12.244 1.00 0.00 N ATOM 0 H LYS A 54 -4.185 12.229 8.609 1.00 0.00 H new ATOM 0 HA LYS A 54 -5.404 14.817 9.322 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -3.393 12.953 10.559 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -3.240 14.667 10.893 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -4.547 13.676 12.654 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -5.609 14.693 11.701 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -6.350 12.652 10.423 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -5.355 11.667 11.477 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -7.577 11.575 12.367 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -6.652 12.594 13.452 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -8.882 13.471 12.839 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -7.607 14.543 12.508 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -8.331 13.669 11.245 1.00 0.00 H new ATOM 827 N ASN A 55 -2.539 14.293 7.797 1.00 0.00 N ATOM 828 CA ASN A 55 -1.499 14.932 6.999 1.00 0.00 C ATOM 829 C ASN A 55 -1.934 15.063 5.542 1.00 0.00 C ATOM 830 O ASN A 55 -2.145 16.169 5.044 1.00 0.00 O ATOM 831 CB ASN A 55 -0.198 14.131 7.084 1.00 0.00 C ATOM 832 CG ASN A 55 0.501 14.303 8.419 1.00 0.00 C ATOM 833 OD1 ASN A 55 -0.218 14.031 9.502 1.00 0.00 O flip ATOM 834 ND2 ASN A 55 1.673 14.677 8.475 1.00 0.00 N flip ATOM 0 H ASN A 55 -2.479 13.275 7.833 1.00 0.00 H new ATOM 0 HA ASN A 55 -1.330 15.931 7.401 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -0.414 13.075 6.923 1.00 0.00 H new ATOM 0 HB3 ASN A 55 0.472 14.445 6.283 1.00 0.00 H new ATOM 0 HD21 ASN A 55 2.187 14.875 7.616 1.00 0.00 H new ATOM 0 HD22 ASN A 55 2.130 14.789 9.380 1.00 0.00 H new ATOM 841 N HIS A 56 -2.066 13.927 4.865 1.00 0.00 N ATOM 842 CA HIS A 56 -2.477 13.914 3.466 1.00 0.00 C ATOM 843 C HIS A 56 -3.938 13.497 3.332 1.00 0.00 C ATOM 844 O HIS A 56 -4.269 12.312 3.285 1.00 0.00 O ATOM 845 CB HIS A 56 -1.588 12.967 2.659 1.00 0.00 C ATOM 846 CG HIS A 56 -0.129 13.112 2.962 1.00 0.00 C ATOM 847 ND1 HIS A 56 0.755 12.238 3.498 1.00 0.00 N flip ATOM 848 CD2 HIS A 56 0.580 14.268 2.713 1.00 0.00 C flip ATOM 849 CE1 HIS A 56 1.970 12.876 3.561 1.00 0.00 C flip ATOM 850 NE2 HIS A 56 1.838 14.099 3.081 1.00 0.00 N flip ATOM 0 H HIS A 56 -1.894 13.004 5.263 1.00 0.00 H new ATOM 0 HA HIS A 56 -2.369 14.925 3.073 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -1.892 11.939 2.858 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -1.750 13.147 1.596 1.00 0.00 H new ATOM 0 HD2 HIS A 56 0.171 15.171 2.284 1.00 0.00 H new ATOM 0 HE1 HIS A 56 2.885 12.447 3.942 1.00 0.00 H new ATOM 0 HE2 HIS A 56 2.580 14.795 3.007 1.00 0.00 H new ATOM 858 N PRO A 57 -4.836 14.492 3.271 1.00 0.00 N ATOM 859 CA PRO A 57 -6.276 14.253 3.143 1.00 0.00 C ATOM 860 C PRO A 57 -6.652 13.698 1.773 1.00 0.00 C ATOM 861 O PRO A 57 -7.497 12.810 1.664 1.00 0.00 O ATOM 862 CB PRO A 57 -6.886 15.642 3.342 1.00 0.00 C ATOM 863 CG PRO A 57 -5.808 16.590 2.942 1.00 0.00 C ATOM 864 CD PRO A 57 -4.513 15.928 3.321 1.00 0.00 C ATOM 0 HA PRO A 57 -6.630 13.511 3.858 1.00 0.00 H new ATOM 0 HB2 PRO A 57 -7.777 15.774 2.729 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -7.186 15.798 4.378 1.00 0.00 H new ATOM 0 HG2 PRO A 57 -5.844 16.793 1.872 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -5.921 17.547 3.452 1.00 0.00 H new ATOM 0 HD2 PRO A 57 -3.713 16.184 2.627 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -4.182 16.231 4.314 1.00 0.00 H new ATOM 872 N GLU A 58 -6.018 14.227 0.731 1.00 0.00 N ATOM 873 CA GLU A 58 -6.287 13.783 -0.632 1.00 0.00 C ATOM 874 C GLU A 58 -5.920 12.312 -0.808 1.00 0.00 C ATOM 875 O GLU A 58 -6.760 11.493 -1.179 1.00 0.00 O ATOM 876 CB GLU A 58 -5.508 14.638 -1.633 1.00 0.00 C ATOM 877 CG GLU A 58 -6.101 16.021 -1.844 1.00 0.00 C ATOM 878 CD GLU A 58 -5.578 16.695 -3.098 1.00 0.00 C ATOM 879 OE1 GLU A 58 -5.532 16.029 -4.153 1.00 0.00 O ATOM 880 OE2 GLU A 58 -5.216 17.888 -3.024 1.00 0.00 O ATOM 0 H GLU A 58 -5.315 14.963 0.804 1.00 0.00 H new ATOM 0 HA GLU A 58 -7.354 13.898 -0.820 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -4.480 14.742 -1.286 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -5.471 14.118 -2.590 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -7.186 15.941 -1.905 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -5.875 16.645 -0.979 1.00 0.00 H new ATOM 887 N GLU A 59 -4.659 11.987 -0.539 1.00 0.00 N ATOM 888 CA GLU A 59 -4.181 10.616 -0.670 1.00 0.00 C ATOM 889 C GLU A 59 -5.063 9.654 0.121 1.00 0.00 C ATOM 890 O GLU A 59 -5.429 8.585 -0.368 1.00 0.00 O ATOM 891 CB GLU A 59 -2.732 10.509 -0.188 1.00 0.00 C ATOM 892 CG GLU A 59 -1.721 11.077 -1.169 1.00 0.00 C ATOM 893 CD GLU A 59 -1.920 10.556 -2.579 1.00 0.00 C ATOM 894 OE1 GLU A 59 -2.784 11.100 -3.297 1.00 0.00 O ATOM 895 OE2 GLU A 59 -1.210 9.603 -2.964 1.00 0.00 O ATOM 0 H GLU A 59 -3.952 12.653 -0.230 1.00 0.00 H new ATOM 0 HA GLU A 59 -4.228 10.342 -1.724 1.00 0.00 H new ATOM 0 HB2 GLU A 59 -2.635 11.031 0.764 1.00 0.00 H new ATOM 0 HB3 GLU A 59 -2.496 9.461 -0.002 1.00 0.00 H new ATOM 0 HG2 GLU A 59 -1.796 12.164 -1.174 1.00 0.00 H new ATOM 0 HG3 GLU A 59 -0.715 10.828 -0.832 1.00 0.00 H new ATOM 902 N PHE A 60 -5.401 10.042 1.347 1.00 0.00 N ATOM 903 CA PHE A 60 -6.239 9.215 2.207 1.00 0.00 C ATOM 904 C PHE A 60 -7.475 8.728 1.456 1.00 0.00 C ATOM 905 O PHE A 60 -7.697 7.525 1.318 1.00 0.00 O ATOM 906 CB PHE A 60 -6.659 9.998 3.452 1.00 0.00 C ATOM 907 CG PHE A 60 -7.873 9.434 4.134 1.00 0.00 C ATOM 908 CD1 PHE A 60 -7.785 8.274 4.886 1.00 0.00 C ATOM 909 CD2 PHE A 60 -9.102 10.065 4.023 1.00 0.00 C ATOM 910 CE1 PHE A 60 -8.900 7.753 5.514 1.00 0.00 C ATOM 911 CE2 PHE A 60 -10.221 9.548 4.649 1.00 0.00 C ATOM 912 CZ PHE A 60 -10.119 8.391 5.396 1.00 0.00 C ATOM 0 H PHE A 60 -5.107 10.924 1.767 1.00 0.00 H new ATOM 0 HA PHE A 60 -5.656 8.346 2.513 1.00 0.00 H new ATOM 0 HB2 PHE A 60 -5.829 10.013 4.159 1.00 0.00 H new ATOM 0 HB3 PHE A 60 -6.858 11.032 3.171 1.00 0.00 H new ATOM 0 HD1 PHE A 60 -6.834 7.771 4.983 1.00 0.00 H new ATOM 0 HD2 PHE A 60 -9.186 10.971 3.441 1.00 0.00 H new ATOM 0 HE1 PHE A 60 -8.818 6.847 6.097 1.00 0.00 H new ATOM 0 HE2 PHE A 60 -11.173 10.048 4.554 1.00 0.00 H new ATOM 0 HZ PHE A 60 -10.991 7.986 5.887 1.00 0.00 H new ATOM 922 N CYS A 61 -8.276 9.672 0.974 1.00 0.00 N ATOM 923 CA CYS A 61 -9.492 9.341 0.239 1.00 0.00 C ATOM 924 C CYS A 61 -9.233 8.221 -0.764 1.00 0.00 C ATOM 925 O CYS A 61 -9.998 7.261 -0.848 1.00 0.00 O ATOM 926 CB CYS A 61 -10.027 10.577 -0.485 1.00 0.00 C ATOM 927 SG CYS A 61 -11.781 10.480 -0.914 1.00 0.00 S ATOM 0 H CYS A 61 -8.106 10.672 1.079 1.00 0.00 H new ATOM 0 HA CYS A 61 -10.238 8.997 0.955 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -9.866 11.452 0.145 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -9.449 10.730 -1.396 1.00 0.00 H new ATOM 0 HG CYS A 61 -12.140 11.572 -1.521 1.00 0.00 H new ATOM 933 N GLU A 62 -8.149 8.353 -1.523 1.00 0.00 N ATOM 934 CA GLU A 62 -7.792 7.353 -2.522 1.00 0.00 C ATOM 935 C GLU A 62 -7.630 5.977 -1.881 1.00 0.00 C ATOM 936 O GLU A 62 -7.990 4.959 -2.472 1.00 0.00 O ATOM 937 CB GLU A 62 -6.497 7.751 -3.234 1.00 0.00 C ATOM 938 CG GLU A 62 -6.667 8.910 -4.203 1.00 0.00 C ATOM 939 CD GLU A 62 -7.937 8.802 -5.024 1.00 0.00 C ATOM 940 OE1 GLU A 62 -7.936 8.047 -6.020 1.00 0.00 O ATOM 941 OE2 GLU A 62 -8.930 9.471 -4.673 1.00 0.00 O ATOM 0 H GLU A 62 -7.504 9.141 -1.465 1.00 0.00 H new ATOM 0 HA GLU A 62 -8.599 7.302 -3.252 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -5.749 8.019 -2.487 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -6.111 6.888 -3.777 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -6.678 9.846 -3.645 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -5.808 8.948 -4.873 1.00 0.00 H new ATOM 948 N PHE A 63 -7.085 5.956 -0.669 1.00 0.00 N ATOM 949 CA PHE A 63 -6.874 4.707 0.052 1.00 0.00 C ATOM 950 C PHE A 63 -8.197 4.143 0.562 1.00 0.00 C ATOM 951 O PHE A 63 -8.269 2.992 0.995 1.00 0.00 O ATOM 952 CB PHE A 63 -5.914 4.925 1.223 1.00 0.00 C ATOM 953 CG PHE A 63 -6.128 3.967 2.360 1.00 0.00 C ATOM 954 CD1 PHE A 63 -5.478 2.744 2.384 1.00 0.00 C ATOM 955 CD2 PHE A 63 -6.978 4.290 3.405 1.00 0.00 C ATOM 956 CE1 PHE A 63 -5.673 1.860 3.428 1.00 0.00 C ATOM 957 CE2 PHE A 63 -7.177 3.410 4.453 1.00 0.00 C ATOM 958 CZ PHE A 63 -6.523 2.194 4.465 1.00 0.00 C ATOM 0 H PHE A 63 -6.782 6.790 -0.166 1.00 0.00 H new ATOM 0 HA PHE A 63 -6.435 3.987 -0.639 1.00 0.00 H new ATOM 0 HB2 PHE A 63 -4.889 4.828 0.865 1.00 0.00 H new ATOM 0 HB3 PHE A 63 -6.028 5.945 1.591 1.00 0.00 H new ATOM 0 HD1 PHE A 63 -4.811 2.478 1.577 1.00 0.00 H new ATOM 0 HD2 PHE A 63 -7.491 5.240 3.401 1.00 0.00 H new ATOM 0 HE1 PHE A 63 -5.161 0.909 3.433 1.00 0.00 H new ATOM 0 HE2 PHE A 63 -7.843 3.674 5.261 1.00 0.00 H new ATOM 0 HZ PHE A 63 -6.675 1.506 5.283 1.00 0.00 H new ATOM 968 N VAL A 64 -9.243 4.962 0.509 1.00 0.00 N ATOM 969 CA VAL A 64 -10.564 4.546 0.964 1.00 0.00 C ATOM 970 C VAL A 64 -11.629 4.861 -0.080 1.00 0.00 C ATOM 971 O VAL A 64 -12.126 5.985 -0.157 1.00 0.00 O ATOM 972 CB VAL A 64 -10.941 5.231 2.291 1.00 0.00 C ATOM 973 CG1 VAL A 64 -10.836 6.743 2.160 1.00 0.00 C ATOM 974 CG2 VAL A 64 -12.342 4.822 2.722 1.00 0.00 C ATOM 0 H VAL A 64 -9.201 5.918 0.155 1.00 0.00 H new ATOM 0 HA VAL A 64 -10.521 3.468 1.120 1.00 0.00 H new ATOM 0 HB VAL A 64 -10.239 4.907 3.059 1.00 0.00 H new ATOM 0 HG11 VAL A 64 -11.106 7.210 3.107 1.00 0.00 H new ATOM 0 HG12 VAL A 64 -9.813 7.016 1.900 1.00 0.00 H new ATOM 0 HG13 VAL A 64 -11.513 7.088 1.379 1.00 0.00 H new ATOM 0 HG21 VAL A 64 -12.592 5.315 3.661 1.00 0.00 H new ATOM 0 HG22 VAL A 64 -13.059 5.116 1.955 1.00 0.00 H new ATOM 0 HG23 VAL A 64 -12.380 3.741 2.858 1.00 0.00 H new