USER MOD reduce.3.24.130724 H: found=0, std=0, add=220, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 216 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 569 CYS SG : rot -125:sc= -1.2 USER MOD Set 1.2: A 574 CYS SG : rot -17:sc= 0.441 USER MOD Set 1.3: A 587 HIS : no HE2:sc= -5.3 K(o=-9.6,f=-10) USER MOD Set 1.4: A 591 HIS : no HD1:sc= -3.56 K(o=-9.6,f=-20!) USER MOD Single : A 568 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 570 THR OG1 : rot 180:sc= 0 USER MOD Single : A 572 SER OG : rot 180:sc= 0.00468 USER MOD Single : A 573 TYR OH : rot 180:sc= 0 USER MOD Single : A 576 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 579 THR OG1 : rot 180:sc= 0 USER MOD Single : A 581 SER OG : rot 57:sc= 1.28 USER MOD Single : A 585 GLN : amide:sc= -0.091 K(o=-0.091,f=-0.63) USER MOD Single : A 588 LYS NZ :NH3+ -154:sc= -0.967 (180deg=-1.89) USER MOD Single : A 590 THR OG1 : rot 180:sc= 0.0224 USER MOD ----------------------------------------------------------------- ATOM 27 N PRO A 566 -6.405 5.019 -9.051 1.00 0.00 N ATOM 28 CA PRO A 566 -7.203 5.003 -7.822 1.00 0.00 C ATOM 29 C PRO A 566 -6.816 3.861 -6.887 1.00 0.00 C ATOM 30 O PRO A 566 -7.632 2.991 -6.582 1.00 0.00 O ATOM 31 CB PRO A 566 -8.628 4.812 -8.339 1.00 0.00 C ATOM 32 CG PRO A 566 -8.466 4.050 -9.608 1.00 0.00 C ATOM 33 CD PRO A 566 -7.165 4.513 -10.210 1.00 0.00 C ATOM 0 HA PRO A 566 -7.062 5.907 -7.230 1.00 0.00 H new ATOM 0 HB2 PRO A 566 -9.240 4.264 -7.622 1.00 0.00 H new ATOM 0 HB3 PRO A 566 -9.119 5.770 -8.511 1.00 0.00 H new ATOM 0 HG2 PRO A 566 -8.448 2.977 -9.419 1.00 0.00 H new ATOM 0 HG3 PRO A 566 -9.298 4.240 -10.286 1.00 0.00 H new ATOM 0 HD2 PRO A 566 -6.641 3.697 -10.707 1.00 0.00 H new ATOM 0 HD3 PRO A 566 -7.323 5.292 -10.956 1.00 0.00 H new ATOM 41 N PHE A 567 -5.567 3.869 -6.433 1.00 0.00 N ATOM 42 CA PHE A 567 -5.076 2.833 -5.530 1.00 0.00 C ATOM 43 C PHE A 567 -4.478 3.449 -4.270 1.00 0.00 C ATOM 44 O PHE A 567 -3.540 4.243 -4.339 1.00 0.00 O ATOM 45 CB PHE A 567 -4.032 1.963 -6.231 1.00 0.00 C ATOM 46 CG PHE A 567 -4.566 1.237 -7.432 1.00 0.00 C ATOM 47 CD1 PHE A 567 -5.608 0.333 -7.305 1.00 0.00 C ATOM 48 CD2 PHE A 567 -4.025 1.460 -8.688 1.00 0.00 C ATOM 49 CE1 PHE A 567 -6.101 -0.336 -8.409 1.00 0.00 C ATOM 50 CE2 PHE A 567 -4.514 0.794 -9.796 1.00 0.00 C ATOM 51 CZ PHE A 567 -5.553 -0.105 -9.656 1.00 0.00 C ATOM 0 H PHE A 567 -4.877 4.580 -6.675 1.00 0.00 H new ATOM 0 HA PHE A 567 -5.922 2.209 -5.243 1.00 0.00 H new ATOM 0 HB2 PHE A 567 -3.195 2.590 -6.538 1.00 0.00 H new ATOM 0 HB3 PHE A 567 -3.641 1.235 -5.520 1.00 0.00 H new ATOM 0 HD1 PHE A 567 -6.040 0.149 -6.332 1.00 0.00 H new ATOM 0 HD2 PHE A 567 -3.212 2.162 -8.802 1.00 0.00 H new ATOM 0 HE1 PHE A 567 -6.914 -1.039 -8.297 1.00 0.00 H new ATOM 0 HE2 PHE A 567 -4.084 0.976 -10.770 1.00 0.00 H new ATOM 0 HZ PHE A 567 -5.937 -0.627 -10.520 1.00 0.00 H new ATOM 61 N MET A 568 -5.028 3.077 -3.119 1.00 0.00 N ATOM 62 CA MET A 568 -4.551 3.592 -1.840 1.00 0.00 C ATOM 63 C MET A 568 -4.697 2.545 -0.744 1.00 0.00 C ATOM 64 O MET A 568 -5.695 1.825 -0.689 1.00 0.00 O ATOM 65 CB MET A 568 -5.320 4.858 -1.449 1.00 0.00 C ATOM 66 CG MET A 568 -6.776 4.851 -1.887 1.00 0.00 C ATOM 67 SD MET A 568 -7.829 5.843 -0.809 1.00 0.00 S ATOM 68 CE MET A 568 -9.335 4.873 -0.824 1.00 0.00 C ATOM 0 H MET A 568 -5.805 2.420 -3.045 1.00 0.00 H new ATOM 0 HA MET A 568 -3.495 3.837 -1.952 1.00 0.00 H new ATOM 0 HB2 MET A 568 -5.276 4.979 -0.367 1.00 0.00 H new ATOM 0 HB3 MET A 568 -4.823 5.724 -1.887 1.00 0.00 H new ATOM 0 HG2 MET A 568 -6.847 5.230 -2.907 1.00 0.00 H new ATOM 0 HG3 MET A 568 -7.142 3.824 -1.902 1.00 0.00 H new ATOM 0 HE1 MET A 568 -10.086 5.358 -0.200 1.00 0.00 H new ATOM 0 HE2 MET A 568 -9.707 4.795 -1.846 1.00 0.00 H new ATOM 0 HE3 MET A 568 -9.129 3.876 -0.435 1.00 0.00 H new ATOM 78 N CYS A 569 -3.699 2.466 0.131 1.00 0.00 N ATOM 79 CA CYS A 569 -3.722 1.508 1.230 1.00 0.00 C ATOM 80 C CYS A 569 -4.974 1.705 2.087 1.00 0.00 C ATOM 81 O CYS A 569 -5.879 2.449 1.709 1.00 0.00 O ATOM 82 CB CYS A 569 -2.445 1.644 2.071 1.00 0.00 C ATOM 83 SG CYS A 569 -2.513 2.920 3.351 1.00 0.00 S ATOM 0 H CYS A 569 -2.866 3.053 0.100 1.00 0.00 H new ATOM 0 HA CYS A 569 -3.756 0.498 0.821 1.00 0.00 H new ATOM 0 HB2 CYS A 569 -2.235 0.685 2.544 1.00 0.00 H new ATOM 0 HB3 CYS A 569 -1.610 1.861 1.405 1.00 0.00 H new ATOM 0 HG CYS A 569 -1.516 3.740 3.200 1.00 0.00 H new ATOM 88 N THR A 570 -5.031 1.034 3.233 1.00 0.00 N ATOM 89 CA THR A 570 -6.190 1.147 4.115 1.00 0.00 C ATOM 90 C THR A 570 -5.790 1.451 5.560 1.00 0.00 C ATOM 91 O THR A 570 -6.651 1.574 6.431 1.00 0.00 O ATOM 92 CB THR A 570 -7.015 -0.138 4.062 1.00 0.00 C ATOM 93 OG1 THR A 570 -6.237 -1.252 4.465 1.00 0.00 O ATOM 94 CG2 THR A 570 -7.564 -0.435 2.683 1.00 0.00 C ATOM 0 H THR A 570 -4.297 0.412 3.571 1.00 0.00 H new ATOM 0 HA THR A 570 -6.789 1.985 3.759 1.00 0.00 H new ATOM 0 HB THR A 570 -7.850 0.024 4.743 1.00 0.00 H new ATOM 0 HG1 THR A 570 -6.784 -2.064 4.426 1.00 0.00 H new ATOM 0 HG21 THR A 570 -8.140 -1.360 2.712 1.00 0.00 H new ATOM 0 HG22 THR A 570 -8.208 0.384 2.364 1.00 0.00 H new ATOM 0 HG23 THR A 570 -6.739 -0.543 1.979 1.00 0.00 H new ATOM 102 N TRP A 571 -4.489 1.569 5.817 1.00 0.00 N ATOM 103 CA TRP A 571 -3.999 1.857 7.162 1.00 0.00 C ATOM 104 C TRP A 571 -4.712 3.068 7.763 1.00 0.00 C ATOM 105 O TRP A 571 -5.556 3.688 7.116 1.00 0.00 O ATOM 106 CB TRP A 571 -2.489 2.092 7.137 1.00 0.00 C ATOM 107 CG TRP A 571 -1.697 0.855 7.433 1.00 0.00 C ATOM 108 CD1 TRP A 571 -0.680 0.729 8.336 1.00 0.00 C ATOM 109 CD2 TRP A 571 -1.857 -0.433 6.826 1.00 0.00 C ATOM 110 NE1 TRP A 571 -0.199 -0.558 8.327 1.00 0.00 N ATOM 111 CE2 TRP A 571 -0.905 -1.290 7.409 1.00 0.00 C ATOM 112 CE3 TRP A 571 -2.714 -0.947 5.847 1.00 0.00 C ATOM 113 CZ2 TRP A 571 -0.788 -2.628 7.044 1.00 0.00 C ATOM 114 CZ3 TRP A 571 -2.595 -2.273 5.487 1.00 0.00 C ATOM 115 CH2 TRP A 571 -1.640 -3.099 6.084 1.00 0.00 C ATOM 0 H TRP A 571 -3.757 1.470 5.113 1.00 0.00 H new ATOM 0 HA TRP A 571 -4.214 0.993 7.790 1.00 0.00 H new ATOM 0 HB2 TRP A 571 -2.203 2.474 6.157 1.00 0.00 H new ATOM 0 HB3 TRP A 571 -2.235 2.862 7.866 1.00 0.00 H new ATOM 0 HD1 TRP A 571 -0.308 1.524 8.965 1.00 0.00 H new ATOM 0 HE1 TRP A 571 0.560 -0.911 8.909 1.00 0.00 H new ATOM 0 HE3 TRP A 571 -3.456 -0.316 5.381 1.00 0.00 H new ATOM 0 HZ2 TRP A 571 -0.051 -3.271 7.502 1.00 0.00 H new ATOM 0 HZ3 TRP A 571 -3.251 -2.679 4.731 1.00 0.00 H new ATOM 0 HH2 TRP A 571 -1.573 -4.133 5.780 1.00 0.00 H new ATOM 126 N SER A 572 -4.374 3.393 9.007 1.00 0.00 N ATOM 127 CA SER A 572 -4.993 4.521 9.697 1.00 0.00 C ATOM 128 C SER A 572 -4.316 5.841 9.336 1.00 0.00 C ATOM 129 O SER A 572 -4.988 6.829 9.038 1.00 0.00 O ATOM 130 CB SER A 572 -4.938 4.309 11.211 1.00 0.00 C ATOM 131 OG SER A 572 -4.873 2.930 11.530 1.00 0.00 O ATOM 0 H SER A 572 -3.676 2.893 9.558 1.00 0.00 H new ATOM 0 HA SER A 572 -6.033 4.575 9.374 1.00 0.00 H new ATOM 0 HB2 SER A 572 -4.069 4.822 11.622 1.00 0.00 H new ATOM 0 HB3 SER A 572 -5.819 4.752 11.676 1.00 0.00 H new ATOM 0 HG SER A 572 -4.837 2.821 12.503 1.00 0.00 H new ATOM 137 N TYR A 573 -2.988 5.858 9.369 1.00 0.00 N ATOM 138 CA TYR A 573 -2.237 7.068 9.049 1.00 0.00 C ATOM 139 C TYR A 573 -1.060 6.762 8.128 1.00 0.00 C ATOM 140 O TYR A 573 0.099 6.830 8.539 1.00 0.00 O ATOM 141 CB TYR A 573 -1.737 7.735 10.332 1.00 0.00 C ATOM 142 CG TYR A 573 -1.390 9.197 10.161 1.00 0.00 C ATOM 143 CD1 TYR A 573 -0.118 9.586 9.761 1.00 0.00 C ATOM 144 CD2 TYR A 573 -2.335 10.188 10.398 1.00 0.00 C ATOM 145 CE1 TYR A 573 0.203 10.921 9.603 1.00 0.00 C ATOM 146 CE2 TYR A 573 -2.022 11.525 10.242 1.00 0.00 C ATOM 147 CZ TYR A 573 -0.752 11.886 9.844 1.00 0.00 C ATOM 148 OH TYR A 573 -0.436 13.216 9.688 1.00 0.00 O ATOM 0 H TYR A 573 -2.411 5.053 9.613 1.00 0.00 H new ATOM 0 HA TYR A 573 -2.908 7.750 8.527 1.00 0.00 H new ATOM 0 HB2 TYR A 573 -2.502 7.640 11.103 1.00 0.00 H new ATOM 0 HB3 TYR A 573 -0.857 7.201 10.689 1.00 0.00 H new ATOM 0 HD1 TYR A 573 0.632 8.833 9.570 1.00 0.00 H new ATOM 0 HD2 TYR A 573 -3.331 9.909 10.709 1.00 0.00 H new ATOM 0 HE1 TYR A 573 1.197 11.207 9.292 1.00 0.00 H new ATOM 0 HE2 TYR A 573 -2.768 12.283 10.431 1.00 0.00 H new ATOM 0 HH TYR A 573 -1.221 13.765 9.896 1.00 0.00 H new ATOM 158 N CYS A 574 -1.365 6.429 6.879 1.00 0.00 N ATOM 159 CA CYS A 574 -0.332 6.118 5.898 1.00 0.00 C ATOM 160 C CYS A 574 -0.099 7.299 4.961 1.00 0.00 C ATOM 161 O CYS A 574 1.037 7.723 4.750 1.00 0.00 O ATOM 162 CB CYS A 574 -0.731 4.884 5.088 1.00 0.00 C ATOM 163 SG CYS A 574 0.418 4.465 3.754 1.00 0.00 S ATOM 0 H CYS A 574 -2.318 6.367 6.522 1.00 0.00 H new ATOM 0 HA CYS A 574 0.595 5.913 6.433 1.00 0.00 H new ATOM 0 HB2 CYS A 574 -0.812 4.032 5.763 1.00 0.00 H new ATOM 0 HB3 CYS A 574 -1.720 5.048 4.661 1.00 0.00 H new ATOM 0 HG CYS A 574 1.183 5.486 3.503 1.00 0.00 H new ATOM 168 N GLY A 575 -1.184 7.825 4.400 1.00 0.00 N ATOM 169 CA GLY A 575 -1.080 8.951 3.490 1.00 0.00 C ATOM 170 C GLY A 575 -0.114 8.690 2.349 1.00 0.00 C ATOM 171 O GLY A 575 0.845 9.437 2.157 1.00 0.00 O ATOM 0 H GLY A 575 -2.134 7.491 4.560 1.00 0.00 H new ATOM 0 HA2 GLY A 575 -2.066 9.177 3.083 1.00 0.00 H new ATOM 0 HA3 GLY A 575 -0.754 9.832 4.043 1.00 0.00 H new ATOM 175 N LYS A 576 -0.367 7.627 1.589 1.00 0.00 N ATOM 176 CA LYS A 576 0.487 7.275 0.466 1.00 0.00 C ATOM 177 C LYS A 576 -0.297 6.522 -0.604 1.00 0.00 C ATOM 178 O LYS A 576 -0.655 5.358 -0.422 1.00 0.00 O ATOM 179 CB LYS A 576 1.670 6.430 0.941 1.00 0.00 C ATOM 180 CG LYS A 576 2.789 6.319 -0.081 1.00 0.00 C ATOM 181 CD LYS A 576 3.978 5.552 0.476 1.00 0.00 C ATOM 182 CE LYS A 576 5.249 5.854 -0.300 1.00 0.00 C ATOM 183 NZ LYS A 576 6.450 5.253 0.344 1.00 0.00 N ATOM 0 H LYS A 576 -1.156 6.997 1.733 1.00 0.00 H new ATOM 0 HA LYS A 576 0.864 8.199 0.028 1.00 0.00 H new ATOM 0 HB2 LYS A 576 2.069 6.862 1.859 1.00 0.00 H new ATOM 0 HB3 LYS A 576 1.315 5.430 1.188 1.00 0.00 H new ATOM 0 HG2 LYS A 576 2.418 5.818 -0.975 1.00 0.00 H new ATOM 0 HG3 LYS A 576 3.107 7.317 -0.383 1.00 0.00 H new ATOM 0 HD2 LYS A 576 4.121 5.812 1.525 1.00 0.00 H new ATOM 0 HD3 LYS A 576 3.773 4.482 0.437 1.00 0.00 H new ATOM 0 HE2 LYS A 576 5.153 5.472 -1.316 1.00 0.00 H new ATOM 0 HE3 LYS A 576 5.380 6.933 -0.376 1.00 0.00 H new ATOM 0 HZ1 LYS A 576 7.296 5.482 -0.216 1.00 0.00 H new ATOM 0 HZ2 LYS A 576 6.557 5.636 1.305 1.00 0.00 H new ATOM 0 HZ3 LYS A 576 6.337 4.220 0.394 1.00 0.00 H new ATOM 197 N ARG A 577 -0.556 7.194 -1.721 1.00 0.00 N ATOM 198 CA ARG A 577 -1.294 6.589 -2.824 1.00 0.00 C ATOM 199 C ARG A 577 -0.339 5.951 -3.827 1.00 0.00 C ATOM 200 O ARG A 577 0.840 6.300 -3.883 1.00 0.00 O ATOM 201 CB ARG A 577 -2.159 7.639 -3.523 1.00 0.00 C ATOM 202 CG ARG A 577 -3.257 8.209 -2.640 1.00 0.00 C ATOM 203 CD ARG A 577 -3.745 9.554 -3.154 1.00 0.00 C ATOM 204 NE ARG A 577 -5.197 9.682 -3.061 1.00 0.00 N ATOM 205 CZ ARG A 577 -6.048 9.106 -3.908 1.00 0.00 C ATOM 206 NH1 ARG A 577 -5.596 8.363 -4.911 1.00 0.00 N ATOM 207 NH2 ARG A 577 -7.354 9.272 -3.750 1.00 0.00 N ATOM 0 H ARG A 577 -0.266 8.158 -1.886 1.00 0.00 H new ATOM 0 HA ARG A 577 -1.939 5.811 -2.416 1.00 0.00 H new ATOM 0 HB2 ARG A 577 -1.521 8.453 -3.866 1.00 0.00 H new ATOM 0 HB3 ARG A 577 -2.611 7.194 -4.409 1.00 0.00 H new ATOM 0 HG2 ARG A 577 -4.092 7.510 -2.599 1.00 0.00 H new ATOM 0 HG3 ARG A 577 -2.885 8.321 -1.622 1.00 0.00 H new ATOM 0 HD2 ARG A 577 -3.273 10.353 -2.582 1.00 0.00 H new ATOM 0 HD3 ARG A 577 -3.436 9.679 -4.192 1.00 0.00 H new ATOM 0 HE ARG A 577 -5.582 10.246 -2.303 1.00 0.00 H new ATOM 0 HH11 ARG A 577 -4.592 8.231 -5.036 1.00 0.00 H new ATOM 0 HH12 ARG A 577 -6.252 7.924 -5.557 1.00 0.00 H new ATOM 0 HH21 ARG A 577 -7.706 9.841 -2.980 1.00 0.00 H new ATOM 0 HH22 ARG A 577 -8.006 8.831 -4.398 1.00 0.00 H new ATOM 221 N PHE A 578 -0.854 5.014 -4.616 1.00 0.00 N ATOM 222 CA PHE A 578 -0.043 4.327 -5.614 1.00 0.00 C ATOM 223 C PHE A 578 -0.781 4.212 -6.940 1.00 0.00 C ATOM 224 O PHE A 578 -1.997 4.391 -7.007 1.00 0.00 O ATOM 225 CB PHE A 578 0.343 2.932 -5.127 1.00 0.00 C ATOM 226 CG PHE A 578 1.199 2.932 -3.894 1.00 0.00 C ATOM 227 CD1 PHE A 578 2.162 3.909 -3.692 1.00 0.00 C ATOM 228 CD2 PHE A 578 1.040 1.946 -2.939 1.00 0.00 C ATOM 229 CE1 PHE A 578 2.948 3.898 -2.556 1.00 0.00 C ATOM 230 CE2 PHE A 578 1.821 1.929 -1.804 1.00 0.00 C ATOM 231 CZ PHE A 578 2.778 2.906 -1.610 1.00 0.00 C ATOM 0 H PHE A 578 -1.828 4.713 -4.584 1.00 0.00 H new ATOM 0 HA PHE A 578 0.859 4.920 -5.765 1.00 0.00 H new ATOM 0 HB2 PHE A 578 -0.565 2.364 -4.926 1.00 0.00 H new ATOM 0 HB3 PHE A 578 0.874 2.413 -5.925 1.00 0.00 H new ATOM 0 HD1 PHE A 578 2.299 4.686 -4.430 1.00 0.00 H new ATOM 0 HD2 PHE A 578 0.294 1.179 -3.084 1.00 0.00 H new ATOM 0 HE1 PHE A 578 3.695 4.664 -2.408 1.00 0.00 H new ATOM 0 HE2 PHE A 578 1.685 1.152 -1.066 1.00 0.00 H new ATOM 0 HZ PHE A 578 3.392 2.894 -0.721 1.00 0.00 H new ATOM 241 N THR A 579 -0.033 3.908 -7.993 1.00 0.00 N ATOM 242 CA THR A 579 -0.607 3.762 -9.322 1.00 0.00 C ATOM 243 C THR A 579 -0.876 2.294 -9.655 1.00 0.00 C ATOM 244 O THR A 579 -1.486 1.990 -10.680 1.00 0.00 O ATOM 245 CB THR A 579 0.330 4.366 -10.368 1.00 0.00 C ATOM 246 OG1 THR A 579 0.750 5.661 -9.977 1.00 0.00 O ATOM 247 CG2 THR A 579 -0.299 4.482 -11.740 1.00 0.00 C ATOM 0 H THR A 579 0.975 3.758 -7.951 1.00 0.00 H new ATOM 0 HA THR A 579 -1.558 4.294 -9.335 1.00 0.00 H new ATOM 0 HB THR A 579 1.174 3.679 -10.430 1.00 0.00 H new ATOM 0 HG1 THR A 579 1.350 6.030 -10.658 1.00 0.00 H new ATOM 0 HG21 THR A 579 0.420 4.918 -12.434 1.00 0.00 H new ATOM 0 HG22 THR A 579 -0.589 3.492 -12.092 1.00 0.00 H new ATOM 0 HG23 THR A 579 -1.181 5.120 -11.683 1.00 0.00 H new ATOM 255 N ARG A 580 -0.423 1.383 -8.793 1.00 0.00 N ATOM 256 CA ARG A 580 -0.628 -0.040 -9.024 1.00 0.00 C ATOM 257 C ARG A 580 -1.148 -0.728 -7.769 1.00 0.00 C ATOM 258 O ARG A 580 -0.667 -0.473 -6.665 1.00 0.00 O ATOM 259 CB ARG A 580 0.676 -0.696 -9.476 1.00 0.00 C ATOM 260 CG ARG A 580 1.335 0.015 -10.645 1.00 0.00 C ATOM 261 CD ARG A 580 2.217 1.157 -10.173 1.00 0.00 C ATOM 262 NE ARG A 580 3.009 1.724 -11.262 1.00 0.00 N ATOM 263 CZ ARG A 580 3.721 2.844 -11.156 1.00 0.00 C ATOM 264 NH1 ARG A 580 3.742 3.519 -10.014 1.00 0.00 N ATOM 265 NH2 ARG A 580 4.414 3.290 -12.195 1.00 0.00 N ATOM 0 H ARG A 580 0.084 1.606 -7.936 1.00 0.00 H new ATOM 0 HA ARG A 580 -1.375 -0.150 -9.810 1.00 0.00 H new ATOM 0 HB2 ARG A 580 1.371 -0.721 -8.637 1.00 0.00 H new ATOM 0 HB3 ARG A 580 0.476 -1.730 -9.755 1.00 0.00 H new ATOM 0 HG2 ARG A 580 1.932 -0.696 -11.215 1.00 0.00 H new ATOM 0 HG3 ARG A 580 0.569 0.399 -11.318 1.00 0.00 H new ATOM 0 HD2 ARG A 580 1.596 1.937 -9.733 1.00 0.00 H new ATOM 0 HD3 ARG A 580 2.884 0.800 -9.388 1.00 0.00 H new ATOM 0 HE ARG A 580 3.017 1.233 -12.156 1.00 0.00 H new ATOM 0 HH11 ARG A 580 3.211 3.180 -9.212 1.00 0.00 H new ATOM 0 HH12 ARG A 580 4.289 4.376 -9.938 1.00 0.00 H new ATOM 0 HH21 ARG A 580 4.402 2.775 -13.075 1.00 0.00 H new ATOM 0 HH22 ARG A 580 4.959 4.148 -12.114 1.00 0.00 H new ATOM 279 N SER A 581 -2.127 -1.606 -7.946 1.00 0.00 N ATOM 280 CA SER A 581 -2.705 -2.335 -6.826 1.00 0.00 C ATOM 281 C SER A 581 -1.653 -3.217 -6.165 1.00 0.00 C ATOM 282 O SER A 581 -1.671 -3.420 -4.952 1.00 0.00 O ATOM 283 CB SER A 581 -3.884 -3.190 -7.297 1.00 0.00 C ATOM 284 OG SER A 581 -5.116 -2.524 -7.079 1.00 0.00 O ATOM 0 H SER A 581 -2.536 -1.830 -8.853 1.00 0.00 H new ATOM 0 HA SER A 581 -3.065 -1.611 -6.095 1.00 0.00 H new ATOM 0 HB2 SER A 581 -3.772 -3.417 -8.357 1.00 0.00 H new ATOM 0 HB3 SER A 581 -3.882 -4.142 -6.766 1.00 0.00 H new ATOM 0 HG SER A 581 -5.104 -1.657 -7.535 1.00 0.00 H new ATOM 290 N ASP A 582 -0.735 -3.738 -6.976 1.00 0.00 N ATOM 291 CA ASP A 582 0.331 -4.601 -6.478 1.00 0.00 C ATOM 292 C ASP A 582 1.137 -3.905 -5.388 1.00 0.00 C ATOM 293 O ASP A 582 1.547 -4.534 -4.412 1.00 0.00 O ATOM 294 CB ASP A 582 1.255 -5.018 -7.624 1.00 0.00 C ATOM 295 CG ASP A 582 0.793 -6.292 -8.305 1.00 0.00 C ATOM 296 OD1 ASP A 582 -0.366 -6.330 -8.769 1.00 0.00 O ATOM 297 OD2 ASP A 582 1.590 -7.251 -8.373 1.00 0.00 O ATOM 0 H ASP A 582 -0.709 -3.577 -7.983 1.00 0.00 H new ATOM 0 HA ASP A 582 -0.130 -5.490 -6.048 1.00 0.00 H new ATOM 0 HB2 ASP A 582 1.304 -4.214 -8.358 1.00 0.00 H new ATOM 0 HB3 ASP A 582 2.265 -5.161 -7.239 1.00 0.00 H new ATOM 302 N GLU A 583 1.359 -2.603 -5.553 1.00 0.00 N ATOM 303 CA GLU A 583 2.114 -1.833 -4.570 1.00 0.00 C ATOM 304 C GLU A 583 1.503 -1.972 -3.198 1.00 0.00 C ATOM 305 O GLU A 583 2.170 -2.358 -2.246 1.00 0.00 O ATOM 306 CB GLU A 583 2.140 -0.355 -4.946 1.00 0.00 C ATOM 307 CG GLU A 583 3.414 0.357 -4.523 1.00 0.00 C ATOM 308 CD GLU A 583 4.654 -0.239 -5.160 1.00 0.00 C ATOM 309 OE1 GLU A 583 4.823 -0.084 -6.388 1.00 0.00 O ATOM 310 OE2 GLU A 583 5.456 -0.860 -4.432 1.00 0.00 O ATOM 0 H GLU A 583 1.029 -2.063 -6.353 1.00 0.00 H new ATOM 0 HA GLU A 583 3.131 -2.225 -4.558 1.00 0.00 H new ATOM 0 HB2 GLU A 583 2.022 -0.261 -6.026 1.00 0.00 H new ATOM 0 HB3 GLU A 583 1.286 0.143 -4.488 1.00 0.00 H new ATOM 0 HG2 GLU A 583 3.343 1.411 -4.791 1.00 0.00 H new ATOM 0 HG3 GLU A 583 3.509 0.310 -3.438 1.00 0.00 H new ATOM 317 N LEU A 584 0.229 -1.647 -3.104 1.00 0.00 N ATOM 318 CA LEU A 584 -0.475 -1.720 -1.837 1.00 0.00 C ATOM 319 C LEU A 584 -0.369 -3.101 -1.212 1.00 0.00 C ATOM 320 O LEU A 584 -0.291 -3.225 0.007 1.00 0.00 O ATOM 321 CB LEU A 584 -1.943 -1.339 -2.020 1.00 0.00 C ATOM 322 CG LEU A 584 -2.184 0.096 -2.489 1.00 0.00 C ATOM 323 CD1 LEU A 584 -3.643 0.295 -2.869 1.00 0.00 C ATOM 324 CD2 LEU A 584 -1.773 1.081 -1.406 1.00 0.00 C ATOM 0 H LEU A 584 -0.340 -1.330 -3.889 1.00 0.00 H new ATOM 0 HA LEU A 584 -0.002 -1.010 -1.159 1.00 0.00 H new ATOM 0 HB2 LEU A 584 -2.393 -2.021 -2.741 1.00 0.00 H new ATOM 0 HB3 LEU A 584 -2.462 -1.488 -1.073 1.00 0.00 H new ATOM 0 HG LEU A 584 -1.573 0.280 -3.373 1.00 0.00 H new ATOM 0 HD11 LEU A 584 -3.796 1.322 -3.200 1.00 0.00 H new ATOM 0 HD12 LEU A 584 -3.905 -0.389 -3.676 1.00 0.00 H new ATOM 0 HD13 LEU A 584 -4.275 0.095 -2.004 1.00 0.00 H new ATOM 0 HD21 LEU A 584 -1.950 2.099 -1.754 1.00 0.00 H new ATOM 0 HD22 LEU A 584 -2.360 0.898 -0.506 1.00 0.00 H new ATOM 0 HD23 LEU A 584 -0.714 0.954 -1.181 1.00 0.00 H new ATOM 336 N GLN A 585 -0.356 -4.139 -2.036 1.00 0.00 N ATOM 337 CA GLN A 585 -0.248 -5.491 -1.516 1.00 0.00 C ATOM 338 C GLN A 585 1.082 -5.669 -0.800 1.00 0.00 C ATOM 339 O GLN A 585 1.128 -6.032 0.374 1.00 0.00 O ATOM 340 CB GLN A 585 -0.376 -6.521 -2.642 1.00 0.00 C ATOM 341 CG GLN A 585 -1.470 -6.203 -3.651 1.00 0.00 C ATOM 342 CD GLN A 585 -2.769 -5.772 -2.996 1.00 0.00 C ATOM 343 OE1 GLN A 585 -3.523 -6.598 -2.482 1.00 0.00 O ATOM 344 NE2 GLN A 585 -3.036 -4.471 -3.012 1.00 0.00 N ATOM 0 H GLN A 585 -0.418 -4.072 -3.052 1.00 0.00 H new ATOM 0 HA GLN A 585 -1.062 -5.651 -0.809 1.00 0.00 H new ATOM 0 HB2 GLN A 585 0.577 -6.592 -3.166 1.00 0.00 H new ATOM 0 HB3 GLN A 585 -0.573 -7.500 -2.204 1.00 0.00 H new ATOM 0 HG2 GLN A 585 -1.125 -5.412 -4.317 1.00 0.00 H new ATOM 0 HG3 GLN A 585 -1.654 -7.082 -4.269 1.00 0.00 H new ATOM 0 HE21 GLN A 585 -2.382 -3.822 -3.449 1.00 0.00 H new ATOM 0 HE22 GLN A 585 -3.895 -4.121 -2.587 1.00 0.00 H new ATOM 353 N ARG A 586 2.162 -5.408 -1.523 1.00 0.00 N ATOM 354 CA ARG A 586 3.503 -5.535 -0.975 1.00 0.00 C ATOM 355 C ARG A 586 3.837 -4.419 0.011 1.00 0.00 C ATOM 356 O ARG A 586 4.479 -4.664 1.031 1.00 0.00 O ATOM 357 CB ARG A 586 4.541 -5.557 -2.088 1.00 0.00 C ATOM 358 CG ARG A 586 4.064 -6.230 -3.368 1.00 0.00 C ATOM 359 CD ARG A 586 5.054 -7.277 -3.855 1.00 0.00 C ATOM 360 NE ARG A 586 4.387 -8.391 -4.524 1.00 0.00 N ATOM 361 CZ ARG A 586 3.551 -9.229 -3.914 1.00 0.00 C ATOM 362 NH1 ARG A 586 3.280 -9.085 -2.623 1.00 0.00 N ATOM 363 NH2 ARG A 586 2.985 -10.214 -4.598 1.00 0.00 N ATOM 0 H ARG A 586 2.134 -5.105 -2.497 1.00 0.00 H new ATOM 0 HA ARG A 586 3.528 -6.480 -0.432 1.00 0.00 H new ATOM 0 HB2 ARG A 586 4.835 -4.533 -2.316 1.00 0.00 H new ATOM 0 HB3 ARG A 586 5.432 -6.072 -1.729 1.00 0.00 H new ATOM 0 HG2 ARG A 586 3.095 -6.698 -3.194 1.00 0.00 H new ATOM 0 HG3 ARG A 586 3.920 -5.477 -4.143 1.00 0.00 H new ATOM 0 HD2 ARG A 586 5.763 -6.814 -4.541 1.00 0.00 H new ATOM 0 HD3 ARG A 586 5.629 -7.654 -3.009 1.00 0.00 H new ATOM 0 HE ARG A 586 4.572 -8.536 -5.517 1.00 0.00 H new ATOM 0 HH11 ARG A 586 3.713 -8.329 -2.092 1.00 0.00 H new ATOM 0 HH12 ARG A 586 2.639 -9.730 -2.161 1.00 0.00 H new ATOM 0 HH21 ARG A 586 3.190 -10.329 -5.590 1.00 0.00 H new ATOM 0 HH22 ARG A 586 2.345 -10.856 -4.132 1.00 0.00 H new ATOM 377 N HIS A 587 3.417 -3.187 -0.283 1.00 0.00 N ATOM 378 CA HIS A 587 3.709 -2.082 0.617 1.00 0.00 C ATOM 379 C HIS A 587 3.004 -2.327 1.939 1.00 0.00 C ATOM 380 O HIS A 587 3.546 -2.049 3.008 1.00 0.00 O ATOM 381 CB HIS A 587 3.300 -0.737 0.000 1.00 0.00 C ATOM 382 CG HIS A 587 2.461 0.114 0.896 1.00 0.00 C ATOM 383 ND1 HIS A 587 2.953 1.138 1.672 1.00 0.00 N ATOM 384 CD2 HIS A 587 1.130 0.069 1.128 1.00 0.00 C ATOM 385 CE1 HIS A 587 1.924 1.674 2.341 1.00 0.00 C ATOM 386 NE2 HIS A 587 0.791 1.062 2.046 1.00 0.00 N ATOM 0 H HIS A 587 2.887 -2.937 -1.118 1.00 0.00 H new ATOM 0 HA HIS A 587 4.784 -2.030 0.790 1.00 0.00 H new ATOM 0 HB2 HIS A 587 4.200 -0.185 -0.270 1.00 0.00 H new ATOM 0 HB3 HIS A 587 2.752 -0.925 -0.923 1.00 0.00 H new ATOM 0 HD1 HIS A 587 3.927 1.436 1.728 1.00 0.00 H new ATOM 0 HD2 HIS A 587 0.439 -0.626 0.674 1.00 0.00 H new ATOM 0 HE1 HIS A 587 2.009 2.500 3.032 1.00 0.00 H new ATOM 394 N LYS A 588 1.804 -2.890 1.856 1.00 0.00 N ATOM 395 CA LYS A 588 1.050 -3.215 3.049 1.00 0.00 C ATOM 396 C LYS A 588 1.754 -4.352 3.784 1.00 0.00 C ATOM 397 O LYS A 588 1.681 -4.463 5.007 1.00 0.00 O ATOM 398 CB LYS A 588 -0.382 -3.630 2.703 1.00 0.00 C ATOM 399 CG LYS A 588 -1.293 -2.458 2.376 1.00 0.00 C ATOM 400 CD LYS A 588 -2.603 -2.927 1.763 1.00 0.00 C ATOM 401 CE LYS A 588 -3.710 -1.905 1.964 1.00 0.00 C ATOM 402 NZ LYS A 588 -4.626 -1.839 0.792 1.00 0.00 N ATOM 0 H LYS A 588 1.340 -3.127 0.979 1.00 0.00 H new ATOM 0 HA LYS A 588 0.998 -2.330 3.684 1.00 0.00 H new ATOM 0 HB2 LYS A 588 -0.359 -4.310 1.851 1.00 0.00 H new ATOM 0 HB3 LYS A 588 -0.804 -4.184 3.542 1.00 0.00 H new ATOM 0 HG2 LYS A 588 -1.497 -1.890 3.284 1.00 0.00 H new ATOM 0 HG3 LYS A 588 -0.787 -1.784 1.685 1.00 0.00 H new ATOM 0 HD2 LYS A 588 -2.463 -3.108 0.697 1.00 0.00 H new ATOM 0 HD3 LYS A 588 -2.897 -3.876 2.212 1.00 0.00 H new ATOM 0 HE2 LYS A 588 -4.281 -2.160 2.857 1.00 0.00 H new ATOM 0 HE3 LYS A 588 -3.270 -0.923 2.136 1.00 0.00 H new ATOM 0 HZ1 LYS A 588 -5.065 -0.897 0.747 1.00 0.00 H new ATOM 0 HZ2 LYS A 588 -4.087 -2.012 -0.080 1.00 0.00 H new ATOM 0 HZ3 LYS A 588 -5.367 -2.562 0.889 1.00 0.00 H new ATOM 416 N ARG A 589 2.445 -5.194 3.009 1.00 0.00 N ATOM 417 CA ARG A 589 3.176 -6.328 3.557 1.00 0.00 C ATOM 418 C ARG A 589 4.322 -5.857 4.446 1.00 0.00 C ATOM 419 O ARG A 589 4.727 -6.554 5.376 1.00 0.00 O ATOM 420 CB ARG A 589 3.716 -7.215 2.432 1.00 0.00 C ATOM 421 CG ARG A 589 2.656 -8.100 1.798 1.00 0.00 C ATOM 422 CD ARG A 589 2.522 -9.421 2.536 1.00 0.00 C ATOM 423 NE ARG A 589 1.420 -10.229 2.019 1.00 0.00 N ATOM 424 CZ ARG A 589 1.500 -10.976 0.920 1.00 0.00 C ATOM 425 NH1 ARG A 589 2.626 -11.023 0.220 1.00 0.00 N ATOM 426 NH2 ARG A 589 0.449 -11.679 0.521 1.00 0.00 N ATOM 0 H ARG A 589 2.510 -5.106 1.995 1.00 0.00 H new ATOM 0 HA ARG A 589 2.484 -6.912 4.164 1.00 0.00 H new ATOM 0 HB2 ARG A 589 4.159 -6.583 1.662 1.00 0.00 H new ATOM 0 HB3 ARG A 589 4.514 -7.843 2.827 1.00 0.00 H new ATOM 0 HG2 ARG A 589 1.697 -7.581 1.801 1.00 0.00 H new ATOM 0 HG3 ARG A 589 2.913 -8.288 0.756 1.00 0.00 H new ATOM 0 HD2 ARG A 589 3.453 -9.981 2.449 1.00 0.00 H new ATOM 0 HD3 ARG A 589 2.363 -9.229 3.597 1.00 0.00 H new ATOM 0 HE ARG A 589 0.537 -10.220 2.530 1.00 0.00 H new ATOM 0 HH11 ARG A 589 3.438 -10.485 0.523 1.00 0.00 H new ATOM 0 HH12 ARG A 589 2.680 -11.598 -0.621 1.00 0.00 H new ATOM 0 HH21 ARG A 589 -0.419 -11.647 1.056 1.00 0.00 H new ATOM 0 HH22 ARG A 589 0.508 -12.252 -0.321 1.00 0.00 H new ATOM 440 N THR A 590 4.839 -4.667 4.155 1.00 0.00 N ATOM 441 CA THR A 590 5.937 -4.099 4.929 1.00 0.00 C ATOM 442 C THR A 590 5.446 -2.980 5.849 1.00 0.00 C ATOM 443 O THR A 590 6.212 -2.446 6.651 1.00 0.00 O ATOM 444 CB THR A 590 7.026 -3.567 3.993 1.00 0.00 C ATOM 445 OG1 THR A 590 6.527 -3.415 2.676 1.00 0.00 O ATOM 446 CG2 THR A 590 8.244 -4.462 3.923 1.00 0.00 C ATOM 0 H THR A 590 4.515 -4.077 3.388 1.00 0.00 H new ATOM 0 HA THR A 590 6.354 -4.892 5.550 1.00 0.00 H new ATOM 0 HB THR A 590 7.324 -2.607 4.414 1.00 0.00 H new ATOM 0 HG1 THR A 590 7.238 -3.073 2.094 1.00 0.00 H new ATOM 0 HG21 THR A 590 8.976 -4.027 3.243 1.00 0.00 H new ATOM 0 HG22 THR A 590 8.683 -4.558 4.916 1.00 0.00 H new ATOM 0 HG23 THR A 590 7.951 -5.447 3.559 1.00 0.00 H new ATOM 454 N HIS A 591 4.166 -2.630 5.729 1.00 0.00 N ATOM 455 CA HIS A 591 3.580 -1.576 6.551 1.00 0.00 C ATOM 456 C HIS A 591 3.805 -1.852 8.036 1.00 0.00 C ATOM 457 O HIS A 591 4.328 -1.006 8.762 1.00 0.00 O ATOM 458 CB HIS A 591 2.081 -1.457 6.262 1.00 0.00 C ATOM 459 CG HIS A 591 1.649 -0.075 5.884 1.00 0.00 C ATOM 460 ND1 HIS A 591 2.139 1.071 6.470 1.00 0.00 N ATOM 461 CD2 HIS A 591 0.750 0.334 4.953 1.00 0.00 C ATOM 462 CE1 HIS A 591 1.535 2.118 5.891 1.00 0.00 C ATOM 463 NE2 HIS A 591 0.683 1.724 4.964 1.00 0.00 N ATOM 0 H HIS A 591 3.517 -3.061 5.071 1.00 0.00 H new ATOM 0 HA HIS A 591 4.070 -0.635 6.300 1.00 0.00 H new ATOM 0 HB2 HIS A 591 1.820 -2.143 5.456 1.00 0.00 H new ATOM 0 HB3 HIS A 591 1.524 -1.774 7.144 1.00 0.00 H new ATOM 0 HD2 HIS A 591 0.178 -0.315 4.307 1.00 0.00 H new ATOM 0 HE1 HIS A 591 1.721 3.150 6.150 1.00 0.00 H new ATOM 0 HE2 HIS A 591 0.096 2.316 4.376 1.00 0.00 H new