USER MOD reduce.3.24.130724 H: found=0, std=0, add=220, rem=0, adj=9 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 581 SER OG : rot -56:sc= 0.318 USER MOD Set 1.2: A 585 GLN : amide:sc= -5.47! C(o=-5.1!,f=-5.2!) USER MOD Set 2.1: A 569 CYS SG : rot -167:sc= -0.103 USER MOD Set 2.2: A 574 CYS SG : rot 80:sc= -0.587 USER MOD Set 2.3: A 587 HIS : no HD1:sc= -3.61 X(o=-8,f=-7.8) USER MOD Set 2.4: A 591 HIS : no HD1:sc= -3.7 K(o=-8,f=-18!) USER MOD Single : A 568 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 570 THR OG1 : rot -3:sc= 0.0468 USER MOD Single : A 572 SER OG : rot 180:sc= 0 USER MOD Single : A 573 TYR OH : rot 180:sc= 0 USER MOD Single : A 576 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0263) USER MOD Single : A 579 THR OG1 : rot 180:sc= 0 USER MOD Single : A 588 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 590 THR OG1 : rot 180:sc= 0.0194 USER MOD ----------------------------------------------------------------- ATOM 27 N PRO A 566 -7.746 3.316 -8.000 1.00 0.00 N ATOM 28 CA PRO A 566 -8.355 2.640 -6.854 1.00 0.00 C ATOM 29 C PRO A 566 -7.356 1.801 -6.059 1.00 0.00 C ATOM 30 O PRO A 566 -7.612 0.634 -5.761 1.00 0.00 O ATOM 31 CB PRO A 566 -9.403 1.745 -7.509 1.00 0.00 C ATOM 32 CG PRO A 566 -8.816 1.394 -8.833 1.00 0.00 C ATOM 33 CD PRO A 566 -7.982 2.577 -9.259 1.00 0.00 C ATOM 0 HA PRO A 566 -8.757 3.347 -6.128 1.00 0.00 H new ATOM 0 HB2 PRO A 566 -9.595 0.854 -6.911 1.00 0.00 H new ATOM 0 HB3 PRO A 566 -10.355 2.264 -7.621 1.00 0.00 H new ATOM 0 HG2 PRO A 566 -8.205 0.495 -8.760 1.00 0.00 H new ATOM 0 HG3 PRO A 566 -9.599 1.189 -9.563 1.00 0.00 H new ATOM 0 HD2 PRO A 566 -7.045 2.261 -9.719 1.00 0.00 H new ATOM 0 HD3 PRO A 566 -8.505 3.192 -9.991 1.00 0.00 H new ATOM 41 N PHE A 567 -6.222 2.402 -5.713 1.00 0.00 N ATOM 42 CA PHE A 567 -5.191 1.709 -4.946 1.00 0.00 C ATOM 43 C PHE A 567 -4.765 2.541 -3.742 1.00 0.00 C ATOM 44 O PHE A 567 -4.015 3.508 -3.879 1.00 0.00 O ATOM 45 CB PHE A 567 -3.977 1.410 -5.827 1.00 0.00 C ATOM 46 CG PHE A 567 -4.327 0.744 -7.126 1.00 0.00 C ATOM 47 CD1 PHE A 567 -4.674 -0.597 -7.161 1.00 0.00 C ATOM 48 CD2 PHE A 567 -4.307 1.459 -8.311 1.00 0.00 C ATOM 49 CE1 PHE A 567 -4.996 -1.212 -8.356 1.00 0.00 C ATOM 50 CE2 PHE A 567 -4.628 0.850 -9.510 1.00 0.00 C ATOM 51 CZ PHE A 567 -4.973 -0.487 -9.532 1.00 0.00 C ATOM 0 H PHE A 567 -5.993 3.367 -5.951 1.00 0.00 H new ATOM 0 HA PHE A 567 -5.610 0.768 -4.591 1.00 0.00 H new ATOM 0 HB2 PHE A 567 -3.452 2.342 -6.036 1.00 0.00 H new ATOM 0 HB3 PHE A 567 -3.287 0.772 -5.275 1.00 0.00 H new ATOM 0 HD1 PHE A 567 -4.693 -1.168 -6.244 1.00 0.00 H new ATOM 0 HD2 PHE A 567 -4.038 2.505 -8.299 1.00 0.00 H new ATOM 0 HE1 PHE A 567 -5.265 -2.258 -8.371 1.00 0.00 H new ATOM 0 HE2 PHE A 567 -4.609 1.419 -10.428 1.00 0.00 H new ATOM 0 HZ PHE A 567 -5.224 -0.965 -10.467 1.00 0.00 H new ATOM 61 N MET A 568 -5.248 2.163 -2.565 1.00 0.00 N ATOM 62 CA MET A 568 -4.916 2.880 -1.339 1.00 0.00 C ATOM 63 C MET A 568 -4.551 1.914 -0.219 1.00 0.00 C ATOM 64 O MET A 568 -5.367 1.089 0.191 1.00 0.00 O ATOM 65 CB MET A 568 -6.088 3.761 -0.898 1.00 0.00 C ATOM 66 CG MET A 568 -7.453 3.147 -1.164 1.00 0.00 C ATOM 67 SD MET A 568 -8.643 3.505 0.142 1.00 0.00 S ATOM 68 CE MET A 568 -9.549 1.962 0.209 1.00 0.00 C ATOM 0 H MET A 568 -5.870 1.365 -2.433 1.00 0.00 H new ATOM 0 HA MET A 568 -4.052 3.511 -1.548 1.00 0.00 H new ATOM 0 HB2 MET A 568 -5.994 3.967 0.168 1.00 0.00 H new ATOM 0 HB3 MET A 568 -6.024 4.719 -1.414 1.00 0.00 H new ATOM 0 HG2 MET A 568 -7.837 3.522 -2.113 1.00 0.00 H new ATOM 0 HG3 MET A 568 -7.347 2.067 -1.268 1.00 0.00 H new ATOM 0 HE1 MET A 568 -10.323 2.028 0.973 1.00 0.00 H new ATOM 0 HE2 MET A 568 -10.010 1.769 -0.759 1.00 0.00 H new ATOM 0 HE3 MET A 568 -8.865 1.149 0.454 1.00 0.00 H new ATOM 78 N CYS A 569 -3.324 2.026 0.279 1.00 0.00 N ATOM 79 CA CYS A 569 -2.863 1.165 1.360 1.00 0.00 C ATOM 80 C CYS A 569 -3.741 1.358 2.596 1.00 0.00 C ATOM 81 O CYS A 569 -4.105 2.484 2.938 1.00 0.00 O ATOM 82 CB CYS A 569 -1.387 1.452 1.676 1.00 0.00 C ATOM 83 SG CYS A 569 -1.105 2.869 2.767 1.00 0.00 S ATOM 0 H CYS A 569 -2.634 2.702 -0.048 1.00 0.00 H new ATOM 0 HA CYS A 569 -2.943 0.124 1.046 1.00 0.00 H new ATOM 0 HB2 CYS A 569 -0.949 0.565 2.135 1.00 0.00 H new ATOM 0 HB3 CYS A 569 -0.856 1.621 0.739 1.00 0.00 H new ATOM 0 HG CYS A 569 0.153 3.194 2.740 1.00 0.00 H new ATOM 88 N THR A 570 -4.097 0.258 3.248 1.00 0.00 N ATOM 89 CA THR A 570 -4.953 0.314 4.430 1.00 0.00 C ATOM 90 C THR A 570 -4.209 0.862 5.646 1.00 0.00 C ATOM 91 O THR A 570 -4.828 1.205 6.654 1.00 0.00 O ATOM 92 CB THR A 570 -5.513 -1.074 4.740 1.00 0.00 C ATOM 93 OG1 THR A 570 -4.466 -2.001 4.964 1.00 0.00 O ATOM 94 CG2 THR A 570 -6.386 -1.624 3.633 1.00 0.00 C ATOM 0 H THR A 570 -3.808 -0.683 2.980 1.00 0.00 H new ATOM 0 HA THR A 570 -5.774 0.996 4.210 1.00 0.00 H new ATOM 0 HB THR A 570 -6.123 -0.947 5.635 1.00 0.00 H new ATOM 0 HG1 THR A 570 -3.603 -1.561 4.817 1.00 0.00 H new ATOM 0 HG21 THR A 570 -6.752 -2.611 3.915 1.00 0.00 H new ATOM 0 HG22 THR A 570 -7.232 -0.956 3.471 1.00 0.00 H new ATOM 0 HG23 THR A 570 -5.804 -1.701 2.715 1.00 0.00 H new ATOM 102 N TRP A 571 -2.886 0.948 5.553 1.00 0.00 N ATOM 103 CA TRP A 571 -2.081 1.461 6.655 1.00 0.00 C ATOM 104 C TRP A 571 -2.391 2.932 6.915 1.00 0.00 C ATOM 105 O TRP A 571 -1.927 3.812 6.190 1.00 0.00 O ATOM 106 CB TRP A 571 -0.593 1.280 6.357 1.00 0.00 C ATOM 107 CG TRP A 571 -0.075 -0.068 6.753 1.00 0.00 C ATOM 108 CD1 TRP A 571 0.697 -0.362 7.840 1.00 0.00 C ATOM 109 CD2 TRP A 571 -0.296 -1.306 6.069 1.00 0.00 C ATOM 110 NE1 TRP A 571 0.969 -1.709 7.873 1.00 0.00 N ATOM 111 CE2 TRP A 571 0.371 -2.309 6.796 1.00 0.00 C ATOM 112 CE3 TRP A 571 -0.993 -1.663 4.911 1.00 0.00 C ATOM 113 CZ2 TRP A 571 0.359 -3.645 6.403 1.00 0.00 C ATOM 114 CZ3 TRP A 571 -1.004 -2.988 4.523 1.00 0.00 C ATOM 115 CH2 TRP A 571 -0.333 -3.965 5.267 1.00 0.00 C ATOM 0 H TRP A 571 -2.351 0.671 4.730 1.00 0.00 H new ATOM 0 HA TRP A 571 -2.332 0.894 7.551 1.00 0.00 H new ATOM 0 HB2 TRP A 571 -0.421 1.430 5.291 1.00 0.00 H new ATOM 0 HB3 TRP A 571 -0.027 2.049 6.883 1.00 0.00 H new ATOM 0 HD1 TRP A 571 1.043 0.358 8.567 1.00 0.00 H new ATOM 0 HE1 TRP A 571 1.525 -2.184 8.583 1.00 0.00 H new ATOM 0 HE3 TRP A 571 -1.514 -0.916 4.330 1.00 0.00 H new ATOM 0 HZ2 TRP A 571 0.877 -4.401 6.974 1.00 0.00 H new ATOM 0 HZ3 TRP A 571 -1.540 -3.275 3.630 1.00 0.00 H new ATOM 0 HH2 TRP A 571 -0.362 -4.993 4.938 1.00 0.00 H new ATOM 126 N SER A 572 -3.182 3.189 7.953 1.00 0.00 N ATOM 127 CA SER A 572 -3.561 4.552 8.311 1.00 0.00 C ATOM 128 C SER A 572 -2.329 5.413 8.570 1.00 0.00 C ATOM 129 O SER A 572 -2.228 6.535 8.074 1.00 0.00 O ATOM 130 CB SER A 572 -4.462 4.543 9.547 1.00 0.00 C ATOM 131 OG SER A 572 -5.565 5.418 9.382 1.00 0.00 O ATOM 0 H SER A 572 -3.573 2.470 8.562 1.00 0.00 H new ATOM 0 HA SER A 572 -4.109 4.982 7.472 1.00 0.00 H new ATOM 0 HB2 SER A 572 -4.822 3.531 9.731 1.00 0.00 H new ATOM 0 HB3 SER A 572 -3.886 4.841 10.423 1.00 0.00 H new ATOM 0 HG SER A 572 -6.126 5.392 10.185 1.00 0.00 H new ATOM 137 N TYR A 573 -1.393 4.880 9.349 1.00 0.00 N ATOM 138 CA TYR A 573 -0.165 5.600 9.672 1.00 0.00 C ATOM 139 C TYR A 573 0.572 6.020 8.403 1.00 0.00 C ATOM 140 O TYR A 573 1.359 6.967 8.415 1.00 0.00 O ATOM 141 CB TYR A 573 0.746 4.730 10.541 1.00 0.00 C ATOM 142 CG TYR A 573 0.558 4.951 12.025 1.00 0.00 C ATOM 143 CD1 TYR A 573 1.245 5.960 12.689 1.00 0.00 C ATOM 144 CD2 TYR A 573 -0.306 4.150 12.762 1.00 0.00 C ATOM 145 CE1 TYR A 573 1.076 6.164 14.045 1.00 0.00 C ATOM 146 CE2 TYR A 573 -0.480 4.349 14.118 1.00 0.00 C ATOM 147 CZ TYR A 573 0.212 5.357 14.755 1.00 0.00 C ATOM 148 OH TYR A 573 0.041 5.558 16.105 1.00 0.00 O ATOM 0 H TYR A 573 -1.461 3.953 9.768 1.00 0.00 H new ATOM 0 HA TYR A 573 -0.436 6.499 10.226 1.00 0.00 H new ATOM 0 HB2 TYR A 573 0.559 3.681 10.312 1.00 0.00 H new ATOM 0 HB3 TYR A 573 1.785 4.933 10.281 1.00 0.00 H new ATOM 0 HD1 TYR A 573 1.922 6.595 12.136 1.00 0.00 H new ATOM 0 HD2 TYR A 573 -0.850 3.359 12.267 1.00 0.00 H new ATOM 0 HE1 TYR A 573 1.618 6.952 14.547 1.00 0.00 H new ATOM 0 HE2 TYR A 573 -1.155 3.718 14.677 1.00 0.00 H new ATOM 0 HH TYR A 573 -0.602 4.906 16.454 1.00 0.00 H new ATOM 158 N CYS A 574 0.313 5.309 7.309 1.00 0.00 N ATOM 159 CA CYS A 574 0.951 5.607 6.033 1.00 0.00 C ATOM 160 C CYS A 574 0.359 6.865 5.405 1.00 0.00 C ATOM 161 O CYS A 574 1.088 7.770 5.000 1.00 0.00 O ATOM 162 CB CYS A 574 0.788 4.426 5.077 1.00 0.00 C ATOM 163 SG CYS A 574 1.745 4.573 3.550 1.00 0.00 S ATOM 0 H CYS A 574 -0.335 4.522 7.282 1.00 0.00 H new ATOM 0 HA CYS A 574 2.011 5.781 6.217 1.00 0.00 H new ATOM 0 HB2 CYS A 574 1.084 3.512 5.592 1.00 0.00 H new ATOM 0 HB3 CYS A 574 -0.267 4.321 4.823 1.00 0.00 H new ATOM 0 HG CYS A 574 2.981 4.241 3.779 1.00 0.00 H new ATOM 168 N GLY A 575 -0.968 6.913 5.325 1.00 0.00 N ATOM 169 CA GLY A 575 -1.636 8.063 4.741 1.00 0.00 C ATOM 170 C GLY A 575 -1.102 8.406 3.363 1.00 0.00 C ATOM 171 O GLY A 575 -0.644 9.525 3.129 1.00 0.00 O ATOM 0 H GLY A 575 -1.592 6.176 5.654 1.00 0.00 H new ATOM 0 HA2 GLY A 575 -2.705 7.863 4.673 1.00 0.00 H new ATOM 0 HA3 GLY A 575 -1.514 8.923 5.399 1.00 0.00 H new ATOM 175 N LYS A 576 -1.157 7.441 2.450 1.00 0.00 N ATOM 176 CA LYS A 576 -0.674 7.644 1.095 1.00 0.00 C ATOM 177 C LYS A 576 -1.523 6.874 0.089 1.00 0.00 C ATOM 178 O LYS A 576 -2.042 5.799 0.392 1.00 0.00 O ATOM 179 CB LYS A 576 0.790 7.210 0.979 1.00 0.00 C ATOM 180 CG LYS A 576 1.753 8.084 1.765 1.00 0.00 C ATOM 181 CD LYS A 576 3.005 7.317 2.159 1.00 0.00 C ATOM 182 CE LYS A 576 4.245 8.193 2.074 1.00 0.00 C ATOM 183 NZ LYS A 576 4.168 9.357 2.999 1.00 0.00 N ATOM 0 H LYS A 576 -1.533 6.510 2.628 1.00 0.00 H new ATOM 0 HA LYS A 576 -0.751 8.708 0.869 1.00 0.00 H new ATOM 0 HB2 LYS A 576 0.883 6.181 1.326 1.00 0.00 H new ATOM 0 HB3 LYS A 576 1.080 7.220 -0.072 1.00 0.00 H new ATOM 0 HG2 LYS A 576 2.030 8.952 1.167 1.00 0.00 H new ATOM 0 HG3 LYS A 576 1.258 8.459 2.661 1.00 0.00 H new ATOM 0 HD2 LYS A 576 2.896 6.937 3.175 1.00 0.00 H new ATOM 0 HD3 LYS A 576 3.124 6.452 1.506 1.00 0.00 H new ATOM 0 HE2 LYS A 576 5.127 7.598 2.312 1.00 0.00 H new ATOM 0 HE3 LYS A 576 4.368 8.550 1.051 1.00 0.00 H new ATOM 0 HZ1 LYS A 576 5.077 9.862 2.999 1.00 0.00 H new ATOM 0 HZ2 LYS A 576 3.415 10.001 2.684 1.00 0.00 H new ATOM 0 HZ3 LYS A 576 3.958 9.023 3.961 1.00 0.00 H new ATOM 197 N ARG A 577 -1.656 7.430 -1.111 1.00 0.00 N ATOM 198 CA ARG A 577 -2.436 6.795 -2.167 1.00 0.00 C ATOM 199 C ARG A 577 -1.518 6.118 -3.179 1.00 0.00 C ATOM 200 O ARG A 577 -0.318 6.393 -3.221 1.00 0.00 O ATOM 201 CB ARG A 577 -3.320 7.827 -2.868 1.00 0.00 C ATOM 202 CG ARG A 577 -4.674 8.017 -2.204 1.00 0.00 C ATOM 203 CD ARG A 577 -5.726 8.468 -3.204 1.00 0.00 C ATOM 204 NE ARG A 577 -7.071 8.441 -2.635 1.00 0.00 N ATOM 205 CZ ARG A 577 -8.184 8.541 -3.359 1.00 0.00 C ATOM 206 NH1 ARG A 577 -8.117 8.673 -4.678 1.00 0.00 N ATOM 207 NH2 ARG A 577 -9.367 8.508 -2.762 1.00 0.00 N ATOM 0 H ARG A 577 -1.233 8.320 -1.376 1.00 0.00 H new ATOM 0 HA ARG A 577 -3.073 6.036 -1.713 1.00 0.00 H new ATOM 0 HB2 ARG A 577 -2.799 8.784 -2.892 1.00 0.00 H new ATOM 0 HB3 ARG A 577 -3.472 7.521 -3.903 1.00 0.00 H new ATOM 0 HG2 ARG A 577 -4.988 7.081 -1.741 1.00 0.00 H new ATOM 0 HG3 ARG A 577 -4.589 8.755 -1.406 1.00 0.00 H new ATOM 0 HD2 ARG A 577 -5.496 9.479 -3.541 1.00 0.00 H new ATOM 0 HD3 ARG A 577 -5.691 7.823 -4.082 1.00 0.00 H new ATOM 0 HE ARG A 577 -7.163 8.340 -1.624 1.00 0.00 H new ATOM 0 HH11 ARG A 577 -7.209 8.698 -5.143 1.00 0.00 H new ATOM 0 HH12 ARG A 577 -8.973 8.749 -5.227 1.00 0.00 H new ATOM 0 HH21 ARG A 577 -9.424 8.406 -1.749 1.00 0.00 H new ATOM 0 HH22 ARG A 577 -10.220 8.585 -3.316 1.00 0.00 H new ATOM 221 N PHE A 578 -2.082 5.229 -3.990 1.00 0.00 N ATOM 222 CA PHE A 578 -1.302 4.515 -4.993 1.00 0.00 C ATOM 223 C PHE A 578 -2.063 4.402 -6.308 1.00 0.00 C ATOM 224 O PHE A 578 -3.286 4.538 -6.345 1.00 0.00 O ATOM 225 CB PHE A 578 -0.935 3.121 -4.482 1.00 0.00 C ATOM 226 CG PHE A 578 -0.064 3.145 -3.259 1.00 0.00 C ATOM 227 CD1 PHE A 578 -0.582 3.522 -2.030 1.00 0.00 C ATOM 228 CD2 PHE A 578 1.273 2.794 -3.340 1.00 0.00 C ATOM 229 CE1 PHE A 578 0.219 3.548 -0.905 1.00 0.00 C ATOM 230 CE2 PHE A 578 2.078 2.817 -2.218 1.00 0.00 C ATOM 231 CZ PHE A 578 1.551 3.195 -0.999 1.00 0.00 C ATOM 0 H PHE A 578 -3.073 4.987 -3.972 1.00 0.00 H new ATOM 0 HA PHE A 578 -0.390 5.084 -5.176 1.00 0.00 H new ATOM 0 HB2 PHE A 578 -1.849 2.572 -4.257 1.00 0.00 H new ATOM 0 HB3 PHE A 578 -0.422 2.575 -5.274 1.00 0.00 H new ATOM 0 HD1 PHE A 578 -1.623 3.798 -1.951 1.00 0.00 H new ATOM 0 HD2 PHE A 578 1.691 2.499 -4.291 1.00 0.00 H new ATOM 0 HE1 PHE A 578 -0.196 3.844 0.047 1.00 0.00 H new ATOM 0 HE2 PHE A 578 3.119 2.540 -2.294 1.00 0.00 H new ATOM 0 HZ PHE A 578 2.179 3.215 -0.121 1.00 0.00 H new ATOM 241 N THR A 579 -1.328 4.150 -7.385 1.00 0.00 N ATOM 242 CA THR A 579 -1.925 4.014 -8.708 1.00 0.00 C ATOM 243 C THR A 579 -1.719 2.605 -9.264 1.00 0.00 C ATOM 244 O THR A 579 -2.274 2.256 -10.306 1.00 0.00 O ATOM 245 CB THR A 579 -1.327 5.043 -9.667 1.00 0.00 C ATOM 246 OG1 THR A 579 -1.486 6.355 -9.157 1.00 0.00 O ATOM 247 CG2 THR A 579 -1.948 5.008 -11.047 1.00 0.00 C ATOM 0 H THR A 579 -0.315 4.035 -7.367 1.00 0.00 H new ATOM 0 HA THR A 579 -2.996 4.192 -8.612 1.00 0.00 H new ATOM 0 HB THR A 579 -0.273 4.778 -9.754 1.00 0.00 H new ATOM 0 HG1 THR A 579 -1.096 6.999 -9.784 1.00 0.00 H new ATOM 0 HG21 THR A 579 -1.478 5.763 -11.677 1.00 0.00 H new ATOM 0 HG22 THR A 579 -1.798 4.023 -11.488 1.00 0.00 H new ATOM 0 HG23 THR A 579 -3.016 5.213 -10.971 1.00 0.00 H new ATOM 255 N ARG A 580 -0.919 1.799 -8.569 1.00 0.00 N ATOM 256 CA ARG A 580 -0.647 0.437 -9.002 1.00 0.00 C ATOM 257 C ARG A 580 -0.892 -0.548 -7.866 1.00 0.00 C ATOM 258 O ARG A 580 -0.509 -0.298 -6.723 1.00 0.00 O ATOM 259 CB ARG A 580 0.795 0.318 -9.497 1.00 0.00 C ATOM 260 CG ARG A 580 1.157 1.342 -10.560 1.00 0.00 C ATOM 261 CD ARG A 580 1.601 2.658 -9.940 1.00 0.00 C ATOM 262 NE ARG A 580 1.915 3.664 -10.953 1.00 0.00 N ATOM 263 CZ ARG A 580 3.152 3.981 -11.336 1.00 0.00 C ATOM 264 NH1 ARG A 580 4.203 3.367 -10.806 1.00 0.00 N ATOM 265 NH2 ARG A 580 3.337 4.916 -12.258 1.00 0.00 N ATOM 0 H ARG A 580 -0.450 2.069 -7.704 1.00 0.00 H new ATOM 0 HA ARG A 580 -1.324 0.196 -9.821 1.00 0.00 H new ATOM 0 HB2 ARG A 580 1.472 0.430 -8.650 1.00 0.00 H new ATOM 0 HB3 ARG A 580 0.951 -0.683 -9.900 1.00 0.00 H new ATOM 0 HG2 ARG A 580 1.955 0.948 -11.189 1.00 0.00 H new ATOM 0 HG3 ARG A 580 0.297 1.515 -11.207 1.00 0.00 H new ATOM 0 HD2 ARG A 580 0.814 3.035 -9.287 1.00 0.00 H new ATOM 0 HD3 ARG A 580 2.478 2.487 -9.316 1.00 0.00 H new ATOM 0 HE ARG A 580 1.138 4.155 -11.395 1.00 0.00 H new ATOM 0 HH11 ARG A 580 4.068 2.645 -10.098 1.00 0.00 H new ATOM 0 HH12 ARG A 580 5.145 3.617 -11.106 1.00 0.00 H new ATOM 0 HH21 ARG A 580 2.534 5.390 -12.672 1.00 0.00 H new ATOM 0 HH22 ARG A 580 4.282 5.161 -12.553 1.00 0.00 H new ATOM 279 N SER A 581 -1.533 -1.666 -8.184 1.00 0.00 N ATOM 280 CA SER A 581 -1.826 -2.683 -7.184 1.00 0.00 C ATOM 281 C SER A 581 -0.539 -3.295 -6.643 1.00 0.00 C ATOM 282 O SER A 581 -0.363 -3.424 -5.435 1.00 0.00 O ATOM 283 CB SER A 581 -2.712 -3.778 -7.781 1.00 0.00 C ATOM 284 OG SER A 581 -2.711 -4.937 -6.965 1.00 0.00 O ATOM 0 H SER A 581 -1.859 -1.890 -9.124 1.00 0.00 H new ATOM 0 HA SER A 581 -2.358 -2.206 -6.361 1.00 0.00 H new ATOM 0 HB2 SER A 581 -3.731 -3.407 -7.889 1.00 0.00 H new ATOM 0 HB3 SER A 581 -2.358 -4.032 -8.780 1.00 0.00 H new ATOM 0 HG SER A 581 -1.790 -5.247 -6.838 1.00 0.00 H new ATOM 290 N ASP A 582 0.359 -3.664 -7.550 1.00 0.00 N ATOM 291 CA ASP A 582 1.634 -4.265 -7.171 1.00 0.00 C ATOM 292 C ASP A 582 2.369 -3.404 -6.149 1.00 0.00 C ATOM 293 O ASP A 582 3.076 -3.920 -5.283 1.00 0.00 O ATOM 294 CB ASP A 582 2.510 -4.462 -8.408 1.00 0.00 C ATOM 295 CG ASP A 582 2.583 -5.914 -8.840 1.00 0.00 C ATOM 296 OD1 ASP A 582 2.932 -6.767 -7.996 1.00 0.00 O ATOM 297 OD2 ASP A 582 2.292 -6.198 -10.020 1.00 0.00 O ATOM 0 H ASP A 582 0.227 -3.557 -8.556 1.00 0.00 H new ATOM 0 HA ASP A 582 1.427 -5.233 -6.715 1.00 0.00 H new ATOM 0 HB2 ASP A 582 2.116 -3.861 -9.228 1.00 0.00 H new ATOM 0 HB3 ASP A 582 3.516 -4.097 -8.200 1.00 0.00 H new ATOM 302 N GLU A 583 2.203 -2.091 -6.257 1.00 0.00 N ATOM 303 CA GLU A 583 2.856 -1.162 -5.342 1.00 0.00 C ATOM 304 C GLU A 583 2.530 -1.492 -3.903 1.00 0.00 C ATOM 305 O GLU A 583 3.420 -1.683 -3.085 1.00 0.00 O ATOM 306 CB GLU A 583 2.417 0.270 -5.632 1.00 0.00 C ATOM 307 CG GLU A 583 3.518 1.296 -5.424 1.00 0.00 C ATOM 308 CD GLU A 583 3.383 2.493 -6.345 1.00 0.00 C ATOM 309 OE1 GLU A 583 3.794 2.387 -7.519 1.00 0.00 O ATOM 310 OE2 GLU A 583 2.866 3.536 -5.891 1.00 0.00 O ATOM 0 H GLU A 583 1.623 -1.646 -6.968 1.00 0.00 H new ATOM 0 HA GLU A 583 3.931 -1.256 -5.494 1.00 0.00 H new ATOM 0 HB2 GLU A 583 2.064 0.332 -6.661 1.00 0.00 H new ATOM 0 HB3 GLU A 583 1.573 0.520 -4.990 1.00 0.00 H new ATOM 0 HG2 GLU A 583 3.502 1.636 -4.388 1.00 0.00 H new ATOM 0 HG3 GLU A 583 4.486 0.823 -5.589 1.00 0.00 H new ATOM 317 N LEU A 584 1.249 -1.545 -3.599 1.00 0.00 N ATOM 318 CA LEU A 584 0.812 -1.833 -2.244 1.00 0.00 C ATOM 319 C LEU A 584 1.307 -3.191 -1.772 1.00 0.00 C ATOM 320 O LEU A 584 1.632 -3.359 -0.602 1.00 0.00 O ATOM 321 CB LEU A 584 -0.712 -1.760 -2.142 1.00 0.00 C ATOM 322 CG LEU A 584 -1.340 -0.494 -2.727 1.00 0.00 C ATOM 323 CD1 LEU A 584 -2.644 -0.823 -3.438 1.00 0.00 C ATOM 324 CD2 LEU A 584 -1.573 0.539 -1.634 1.00 0.00 C ATOM 0 H LEU A 584 0.493 -1.393 -4.267 1.00 0.00 H new ATOM 0 HA LEU A 584 1.246 -1.074 -1.593 1.00 0.00 H new ATOM 0 HB2 LEU A 584 -1.137 -2.626 -2.650 1.00 0.00 H new ATOM 0 HB3 LEU A 584 -0.995 -1.836 -1.092 1.00 0.00 H new ATOM 0 HG LEU A 584 -0.649 -0.073 -3.457 1.00 0.00 H new ATOM 0 HD11 LEU A 584 -3.076 0.090 -3.847 1.00 0.00 H new ATOM 0 HD12 LEU A 584 -2.450 -1.527 -4.247 1.00 0.00 H new ATOM 0 HD13 LEU A 584 -3.342 -1.268 -2.730 1.00 0.00 H new ATOM 0 HD21 LEU A 584 -2.020 1.433 -2.068 1.00 0.00 H new ATOM 0 HD22 LEU A 584 -2.244 0.127 -0.881 1.00 0.00 H new ATOM 0 HD23 LEU A 584 -0.622 0.798 -1.169 1.00 0.00 H new ATOM 336 N GLN A 585 1.378 -4.158 -2.675 1.00 0.00 N ATOM 337 CA GLN A 585 1.847 -5.482 -2.303 1.00 0.00 C ATOM 338 C GLN A 585 3.281 -5.402 -1.796 1.00 0.00 C ATOM 339 O GLN A 585 3.583 -5.814 -0.676 1.00 0.00 O ATOM 340 CB GLN A 585 1.758 -6.439 -3.493 1.00 0.00 C ATOM 341 CG GLN A 585 0.351 -6.951 -3.757 1.00 0.00 C ATOM 342 CD GLN A 585 -0.543 -5.898 -4.382 1.00 0.00 C ATOM 343 OE1 GLN A 585 -0.809 -5.928 -5.583 1.00 0.00 O ATOM 344 NE2 GLN A 585 -1.011 -4.958 -3.568 1.00 0.00 N ATOM 0 H GLN A 585 1.121 -4.053 -3.656 1.00 0.00 H new ATOM 0 HA GLN A 585 1.210 -5.866 -1.506 1.00 0.00 H new ATOM 0 HB2 GLN A 585 2.125 -5.931 -4.385 1.00 0.00 H new ATOM 0 HB3 GLN A 585 2.418 -7.288 -3.316 1.00 0.00 H new ATOM 0 HG2 GLN A 585 0.401 -7.818 -4.416 1.00 0.00 H new ATOM 0 HG3 GLN A 585 -0.091 -7.288 -2.820 1.00 0.00 H new ATOM 0 HE21 GLN A 585 -0.765 -4.972 -2.578 1.00 0.00 H new ATOM 0 HE22 GLN A 585 -1.617 -4.223 -3.933 1.00 0.00 H new ATOM 353 N ARG A 586 4.157 -4.862 -2.632 1.00 0.00 N ATOM 354 CA ARG A 586 5.560 -4.714 -2.285 1.00 0.00 C ATOM 355 C ARG A 586 5.792 -3.609 -1.256 1.00 0.00 C ATOM 356 O ARG A 586 6.600 -3.771 -0.342 1.00 0.00 O ATOM 357 CB ARG A 586 6.387 -4.445 -3.533 1.00 0.00 C ATOM 358 CG ARG A 586 6.052 -3.132 -4.222 1.00 0.00 C ATOM 359 CD ARG A 586 6.155 -3.252 -5.735 1.00 0.00 C ATOM 360 NE ARG A 586 6.925 -2.157 -6.320 1.00 0.00 N ATOM 361 CZ ARG A 586 8.255 -2.121 -6.354 1.00 0.00 C ATOM 362 NH1 ARG A 586 8.967 -3.114 -5.835 1.00 0.00 N ATOM 363 NH2 ARG A 586 8.876 -1.089 -6.909 1.00 0.00 N ATOM 0 H ARG A 586 3.916 -4.517 -3.561 1.00 0.00 H new ATOM 0 HA ARG A 586 5.878 -5.653 -1.831 1.00 0.00 H new ATOM 0 HB2 ARG A 586 7.443 -4.444 -3.264 1.00 0.00 H new ATOM 0 HB3 ARG A 586 6.239 -5.263 -4.239 1.00 0.00 H new ATOM 0 HG2 ARG A 586 5.043 -2.824 -3.949 1.00 0.00 H new ATOM 0 HG3 ARG A 586 6.729 -2.353 -3.871 1.00 0.00 H new ATOM 0 HD2 ARG A 586 6.623 -4.202 -5.992 1.00 0.00 H new ATOM 0 HD3 ARG A 586 5.154 -3.263 -6.167 1.00 0.00 H new ATOM 0 HE ARG A 586 6.413 -1.374 -6.726 1.00 0.00 H new ATOM 0 HH11 ARG A 586 8.495 -3.911 -5.407 1.00 0.00 H new ATOM 0 HH12 ARG A 586 9.986 -3.080 -5.864 1.00 0.00 H new ATOM 0 HH21 ARG A 586 8.334 -0.323 -7.310 1.00 0.00 H new ATOM 0 HH22 ARG A 586 9.895 -1.061 -6.935 1.00 0.00 H new ATOM 377 N HIS A 587 5.095 -2.481 -1.401 1.00 0.00 N ATOM 378 CA HIS A 587 5.267 -1.377 -0.465 1.00 0.00 C ATOM 379 C HIS A 587 4.787 -1.801 0.916 1.00 0.00 C ATOM 380 O HIS A 587 5.497 -1.629 1.907 1.00 0.00 O ATOM 381 CB HIS A 587 4.541 -0.115 -0.956 1.00 0.00 C ATOM 382 CG HIS A 587 3.775 0.608 0.105 1.00 0.00 C ATOM 383 ND1 HIS A 587 4.279 1.648 0.852 1.00 0.00 N ATOM 384 CD2 HIS A 587 2.509 0.414 0.535 1.00 0.00 C ATOM 385 CE1 HIS A 587 3.320 2.046 1.699 1.00 0.00 C ATOM 386 NE2 HIS A 587 2.222 1.328 1.547 1.00 0.00 N ATOM 0 H HIS A 587 4.418 -2.312 -2.145 1.00 0.00 H new ATOM 0 HA HIS A 587 6.326 -1.126 -0.401 1.00 0.00 H new ATOM 0 HB2 HIS A 587 5.274 0.567 -1.387 1.00 0.00 H new ATOM 0 HB3 HIS A 587 3.856 -0.393 -1.757 1.00 0.00 H new ATOM 0 HD2 HIS A 587 1.827 -0.332 0.154 1.00 0.00 H new ATOM 0 HE1 HIS A 587 3.431 2.849 2.413 1.00 0.00 H new ATOM 0 HE2 HIS A 587 1.347 1.423 2.063 1.00 0.00 H new ATOM 394 N LYS A 588 3.596 -2.391 0.977 1.00 0.00 N ATOM 395 CA LYS A 588 3.069 -2.869 2.246 1.00 0.00 C ATOM 396 C LYS A 588 4.007 -3.936 2.801 1.00 0.00 C ATOM 397 O LYS A 588 4.115 -4.123 4.013 1.00 0.00 O ATOM 398 CB LYS A 588 1.662 -3.452 2.089 1.00 0.00 C ATOM 399 CG LYS A 588 0.611 -2.426 1.697 1.00 0.00 C ATOM 400 CD LYS A 588 -0.678 -3.095 1.246 1.00 0.00 C ATOM 401 CE LYS A 588 -1.851 -2.130 1.296 1.00 0.00 C ATOM 402 NZ LYS A 588 -3.087 -2.728 0.720 1.00 0.00 N ATOM 0 H LYS A 588 2.987 -2.547 0.174 1.00 0.00 H new ATOM 0 HA LYS A 588 3.004 -2.025 2.932 1.00 0.00 H new ATOM 0 HB2 LYS A 588 1.687 -4.238 1.335 1.00 0.00 H new ATOM 0 HB3 LYS A 588 1.366 -3.920 3.028 1.00 0.00 H new ATOM 0 HG2 LYS A 588 0.406 -1.772 2.544 1.00 0.00 H new ATOM 0 HG3 LYS A 588 0.996 -1.797 0.894 1.00 0.00 H new ATOM 0 HD2 LYS A 588 -0.558 -3.472 0.230 1.00 0.00 H new ATOM 0 HD3 LYS A 588 -0.885 -3.955 1.883 1.00 0.00 H new ATOM 0 HE2 LYS A 588 -2.037 -1.838 2.330 1.00 0.00 H new ATOM 0 HE3 LYS A 588 -1.598 -1.222 0.749 1.00 0.00 H new ATOM 0 HZ1 LYS A 588 -3.864 -2.038 0.773 1.00 0.00 H new ATOM 0 HZ2 LYS A 588 -2.918 -2.984 -0.274 1.00 0.00 H new ATOM 0 HZ3 LYS A 588 -3.344 -3.580 1.258 1.00 0.00 H new ATOM 416 N ARG A 589 4.687 -4.631 1.885 1.00 0.00 N ATOM 417 CA ARG A 589 5.629 -5.684 2.243 1.00 0.00 C ATOM 418 C ARG A 589 6.604 -5.213 3.319 1.00 0.00 C ATOM 419 O ARG A 589 7.119 -6.015 4.097 1.00 0.00 O ATOM 420 CB ARG A 589 6.404 -6.141 1.005 1.00 0.00 C ATOM 421 CG ARG A 589 6.572 -7.648 0.915 1.00 0.00 C ATOM 422 CD ARG A 589 5.428 -8.290 0.147 1.00 0.00 C ATOM 423 NE ARG A 589 5.580 -9.739 0.044 1.00 0.00 N ATOM 424 CZ ARG A 589 5.273 -10.588 1.023 1.00 0.00 C ATOM 425 NH1 ARG A 589 4.804 -10.137 2.180 1.00 0.00 N ATOM 426 NH2 ARG A 589 5.437 -11.892 0.844 1.00 0.00 N ATOM 0 H ARG A 589 4.598 -4.477 0.881 1.00 0.00 H new ATOM 0 HA ARG A 589 5.058 -6.522 2.643 1.00 0.00 H new ATOM 0 HB2 ARG A 589 5.888 -5.787 0.112 1.00 0.00 H new ATOM 0 HB3 ARG A 589 7.389 -5.674 1.010 1.00 0.00 H new ATOM 0 HG2 ARG A 589 7.517 -7.881 0.425 1.00 0.00 H new ATOM 0 HG3 ARG A 589 6.621 -8.071 1.919 1.00 0.00 H new ATOM 0 HD2 ARG A 589 4.485 -8.059 0.642 1.00 0.00 H new ATOM 0 HD3 ARG A 589 5.377 -7.859 -0.853 1.00 0.00 H new ATOM 0 HE ARG A 589 5.942 -10.123 -0.829 1.00 0.00 H new ATOM 0 HH11 ARG A 589 4.677 -9.135 2.323 1.00 0.00 H new ATOM 0 HH12 ARG A 589 4.571 -10.792 2.926 1.00 0.00 H new ATOM 0 HH21 ARG A 589 5.798 -12.244 -0.043 1.00 0.00 H new ATOM 0 HH22 ARG A 589 5.202 -12.543 1.593 1.00 0.00 H new ATOM 440 N THR A 590 6.856 -3.907 3.353 1.00 0.00 N ATOM 441 CA THR A 590 7.773 -3.333 4.332 1.00 0.00 C ATOM 442 C THR A 590 7.014 -2.638 5.461 1.00 0.00 C ATOM 443 O THR A 590 7.571 -2.386 6.530 1.00 0.00 O ATOM 444 CB THR A 590 8.724 -2.345 3.652 1.00 0.00 C ATOM 445 OG1 THR A 590 8.220 -1.951 2.388 1.00 0.00 O ATOM 446 CG2 THR A 590 10.113 -2.905 3.438 1.00 0.00 C ATOM 0 H THR A 590 6.439 -3.228 2.716 1.00 0.00 H new ATOM 0 HA THR A 590 8.354 -4.147 4.765 1.00 0.00 H new ATOM 0 HB THR A 590 8.792 -1.495 4.331 1.00 0.00 H new ATOM 0 HG1 THR A 590 8.841 -1.318 1.971 1.00 0.00 H new ATOM 0 HG21 THR A 590 10.737 -2.155 2.952 1.00 0.00 H new ATOM 0 HG22 THR A 590 10.550 -3.172 4.400 1.00 0.00 H new ATOM 0 HG23 THR A 590 10.054 -3.792 2.807 1.00 0.00 H new ATOM 454 N HIS A 591 5.744 -2.332 5.219 1.00 0.00 N ATOM 455 CA HIS A 591 4.912 -1.667 6.217 1.00 0.00 C ATOM 456 C HIS A 591 4.919 -2.438 7.535 1.00 0.00 C ATOM 457 O HIS A 591 5.368 -3.583 7.593 1.00 0.00 O ATOM 458 CB HIS A 591 3.479 -1.525 5.700 1.00 0.00 C ATOM 459 CG HIS A 591 3.098 -0.117 5.362 1.00 0.00 C ATOM 460 ND1 HIS A 591 3.661 0.994 5.949 1.00 0.00 N ATOM 461 CD2 HIS A 591 2.185 0.350 4.472 1.00 0.00 C ATOM 462 CE1 HIS A 591 3.086 2.078 5.410 1.00 0.00 C ATOM 463 NE2 HIS A 591 2.183 1.741 4.509 1.00 0.00 N ATOM 0 H HIS A 591 5.267 -2.534 4.340 1.00 0.00 H new ATOM 0 HA HIS A 591 5.326 -0.675 6.398 1.00 0.00 H new ATOM 0 HB2 HIS A 591 3.359 -2.147 4.813 1.00 0.00 H new ATOM 0 HB3 HIS A 591 2.791 -1.907 6.454 1.00 0.00 H new ATOM 0 HD2 HIS A 591 1.560 -0.261 3.837 1.00 0.00 H new ATOM 0 HE1 HIS A 591 3.330 3.095 5.678 1.00 0.00 H new ATOM 0 HE2 HIS A 591 1.603 2.370 3.954 1.00 0.00 H new