USER MOD reduce.3.24.130724 H: found=0, std=0, add=307, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 303 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 597 CYS SG : rot 64:sc= 1.42 USER MOD Set 1.2: A 600 CYS SG : rot 180:sc= 0 USER MOD Set 2.1: A 580 CYS SG : rot -170:sc= -1.31 USER MOD Set 2.2: A 583 CYS SG : rot -101:sc= 0.6 USER MOD Set 2.3: A 605 HIS : no HE2:sc= -5.28! C(o=-3.9!,f=-4.5!) USER MOD Set 2.4: A 608 CYS SG : rot -110:sc= 2.1 USER MOD Set 3.1: A 568 ASN : amide:sc= 0.0419 K(o=-0.89,f=0.15) USER MOD Set 3.2: A 598 THR OG1 : rot 169:sc= -0.93 USER MOD Single : A 573 THR OG1 : rot 180:sc= 0 USER MOD Single : A 575 THR OG1 : rot 180:sc= 0.038 USER MOD Single : A 576 THR OG1 : rot 180:sc= 0 USER MOD Single : A 578 THR OG1 : rot 67:sc= 0.448 USER MOD Single : A 579 TYR OH : rot 180:sc= 0 USER MOD Single : A 581 TYR OH : rot 180:sc= 0 USER MOD Single : A 593 GLN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 595 MET CE :methyl -170:sc= -6.51! (180deg=-7.15!) USER MOD Single : A 603 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 604 CYS SG : rot -102:sc= -0.423 USER MOD Single : A 607 LYS NZ :NH3+ 164:sc= 0 (180deg=-0.0653) USER MOD Single : A 609 GLN : amide:sc= -0.534 X(o=-0.53,f=-0.84) USER MOD ----------------------------------------------------------------- ATOM 35 N ASN A 568 9.558 -4.865 -0.509 1.00 0.00 N ATOM 36 CA ASN A 568 9.509 -4.790 -1.964 1.00 0.00 C ATOM 37 C ASN A 568 8.162 -4.242 -2.417 1.00 0.00 C ATOM 38 O ASN A 568 7.387 -4.929 -3.081 1.00 0.00 O ATOM 39 CB ASN A 568 9.748 -6.172 -2.578 1.00 0.00 C ATOM 40 CG ASN A 568 10.439 -6.094 -3.925 1.00 0.00 C ATOM 41 OD1 ASN A 568 11.643 -5.846 -4.005 1.00 0.00 O ATOM 42 ND2 ASN A 568 9.679 -6.304 -4.993 1.00 0.00 N ATOM 0 HA ASN A 568 10.296 -4.117 -2.304 1.00 0.00 H new ATOM 0 HB2 ASN A 568 10.353 -6.770 -1.896 1.00 0.00 H new ATOM 0 HB3 ASN A 568 8.794 -6.686 -2.691 1.00 0.00 H new ATOM 0 HD21 ASN A 568 10.088 -6.263 -5.926 1.00 0.00 H new ATOM 0 HD22 ASN A 568 8.686 -6.506 -4.880 1.00 0.00 H new ATOM 49 N PHE A 569 7.887 -2.998 -2.040 1.00 0.00 N ATOM 50 CA PHE A 569 6.630 -2.352 -2.392 1.00 0.00 C ATOM 51 C PHE A 569 6.527 -2.124 -3.895 1.00 0.00 C ATOM 52 O PHE A 569 7.300 -1.362 -4.475 1.00 0.00 O ATOM 53 CB PHE A 569 6.497 -1.020 -1.654 1.00 0.00 C ATOM 54 CG PHE A 569 6.044 -1.166 -0.230 1.00 0.00 C ATOM 55 CD1 PHE A 569 4.810 -1.725 0.064 1.00 0.00 C ATOM 56 CD2 PHE A 569 6.848 -0.742 0.815 1.00 0.00 C ATOM 57 CE1 PHE A 569 4.388 -1.857 1.373 1.00 0.00 C ATOM 58 CE2 PHE A 569 6.431 -0.871 2.126 1.00 0.00 C ATOM 59 CZ PHE A 569 5.199 -1.430 2.406 1.00 0.00 C ATOM 0 H PHE A 569 8.520 -2.417 -1.490 1.00 0.00 H new ATOM 0 HA PHE A 569 5.818 -3.014 -2.092 1.00 0.00 H new ATOM 0 HB2 PHE A 569 7.459 -0.507 -1.670 1.00 0.00 H new ATOM 0 HB3 PHE A 569 5.789 -0.387 -2.189 1.00 0.00 H new ATOM 0 HD1 PHE A 569 4.171 -2.061 -0.739 1.00 0.00 H new ATOM 0 HD2 PHE A 569 7.813 -0.305 0.603 1.00 0.00 H new ATOM 0 HE1 PHE A 569 3.424 -2.294 1.588 1.00 0.00 H new ATOM 0 HE2 PHE A 569 7.068 -0.535 2.931 1.00 0.00 H new ATOM 0 HZ PHE A 569 4.871 -1.533 3.430 1.00 0.00 H new ATOM 69 N GLU A 570 5.557 -2.785 -4.514 1.00 0.00 N ATOM 70 CA GLU A 570 5.331 -2.655 -5.946 1.00 0.00 C ATOM 71 C GLU A 570 3.983 -1.991 -6.206 1.00 0.00 C ATOM 72 O GLU A 570 3.083 -2.055 -5.370 1.00 0.00 O ATOM 73 CB GLU A 570 5.381 -4.025 -6.622 1.00 0.00 C ATOM 74 CG GLU A 570 4.291 -4.976 -6.156 1.00 0.00 C ATOM 75 CD GLU A 570 3.900 -5.983 -7.219 1.00 0.00 C ATOM 76 OE1 GLU A 570 4.725 -6.248 -8.117 1.00 0.00 O ATOM 77 OE2 GLU A 570 2.767 -6.506 -7.153 1.00 0.00 O ATOM 0 H GLU A 570 4.912 -3.419 -4.043 1.00 0.00 H new ATOM 0 HA GLU A 570 6.120 -2.031 -6.367 1.00 0.00 H new ATOM 0 HB2 GLU A 570 5.298 -3.891 -7.701 1.00 0.00 H new ATOM 0 HB3 GLU A 570 6.353 -4.479 -6.431 1.00 0.00 H new ATOM 0 HG2 GLU A 570 4.633 -5.506 -5.267 1.00 0.00 H new ATOM 0 HG3 GLU A 570 3.412 -4.400 -5.866 1.00 0.00 H new ATOM 84 N VAL A 571 3.849 -1.354 -7.360 1.00 0.00 N ATOM 85 CA VAL A 571 2.608 -0.680 -7.711 1.00 0.00 C ATOM 86 C VAL A 571 1.453 -1.672 -7.803 1.00 0.00 C ATOM 87 O VAL A 571 1.347 -2.433 -8.765 1.00 0.00 O ATOM 88 CB VAL A 571 2.733 0.076 -9.048 1.00 0.00 C ATOM 89 CG1 VAL A 571 1.478 0.890 -9.325 1.00 0.00 C ATOM 90 CG2 VAL A 571 3.966 0.968 -9.045 1.00 0.00 C ATOM 0 H VAL A 571 4.582 -1.290 -8.067 1.00 0.00 H new ATOM 0 HA VAL A 571 2.404 0.039 -6.918 1.00 0.00 H new ATOM 0 HB VAL A 571 2.844 -0.657 -9.847 1.00 0.00 H new ATOM 0 HG11 VAL A 571 1.587 1.416 -10.274 1.00 0.00 H new ATOM 0 HG12 VAL A 571 0.616 0.224 -9.376 1.00 0.00 H new ATOM 0 HG13 VAL A 571 1.330 1.614 -8.524 1.00 0.00 H new ATOM 0 HG21 VAL A 571 4.037 1.494 -9.997 1.00 0.00 H new ATOM 0 HG22 VAL A 571 3.888 1.693 -8.235 1.00 0.00 H new ATOM 0 HG23 VAL A 571 4.857 0.357 -8.900 1.00 0.00 H new ATOM 100 N TRP A 572 0.589 -1.654 -6.793 1.00 0.00 N ATOM 101 CA TRP A 572 -0.563 -2.546 -6.751 1.00 0.00 C ATOM 102 C TRP A 572 -1.855 -1.738 -6.676 1.00 0.00 C ATOM 103 O TRP A 572 -1.973 -0.811 -5.873 1.00 0.00 O ATOM 104 CB TRP A 572 -0.451 -3.499 -5.551 1.00 0.00 C ATOM 105 CG TRP A 572 -1.773 -3.889 -4.952 1.00 0.00 C ATOM 106 CD1 TRP A 572 -2.549 -4.957 -5.299 1.00 0.00 C ATOM 107 CD2 TRP A 572 -2.472 -3.206 -3.905 1.00 0.00 C ATOM 108 NE1 TRP A 572 -3.689 -4.981 -4.532 1.00 0.00 N ATOM 109 CE2 TRP A 572 -3.665 -3.916 -3.669 1.00 0.00 C ATOM 110 CE3 TRP A 572 -2.206 -2.065 -3.144 1.00 0.00 C ATOM 111 CZ2 TRP A 572 -4.588 -3.519 -2.703 1.00 0.00 C ATOM 112 CZ3 TRP A 572 -3.124 -1.673 -2.188 1.00 0.00 C ATOM 113 CH2 TRP A 572 -4.300 -2.400 -1.975 1.00 0.00 C ATOM 0 H TRP A 572 0.666 -1.029 -5.991 1.00 0.00 H new ATOM 0 HA TRP A 572 -0.582 -3.140 -7.665 1.00 0.00 H new ATOM 0 HB2 TRP A 572 0.074 -4.401 -5.865 1.00 0.00 H new ATOM 0 HB3 TRP A 572 0.159 -3.027 -4.781 1.00 0.00 H new ATOM 0 HD1 TRP A 572 -2.303 -5.678 -6.065 1.00 0.00 H new ATOM 0 HE1 TRP A 572 -4.432 -5.677 -4.595 1.00 0.00 H new ATOM 0 HE3 TRP A 572 -1.299 -1.499 -3.300 1.00 0.00 H new ATOM 0 HZ2 TRP A 572 -5.498 -4.076 -2.536 1.00 0.00 H new ATOM 0 HZ3 TRP A 572 -2.930 -0.791 -1.596 1.00 0.00 H new ATOM 0 HH2 TRP A 572 -4.996 -2.069 -1.218 1.00 0.00 H new ATOM 124 N THR A 573 -2.824 -2.094 -7.511 1.00 0.00 N ATOM 125 CA THR A 573 -4.103 -1.397 -7.527 1.00 0.00 C ATOM 126 C THR A 573 -5.131 -2.131 -6.677 1.00 0.00 C ATOM 127 O THR A 573 -5.465 -3.285 -6.944 1.00 0.00 O ATOM 128 CB THR A 573 -4.619 -1.241 -8.957 1.00 0.00 C ATOM 129 OG1 THR A 573 -3.567 -0.884 -9.834 1.00 0.00 O ATOM 130 CG2 THR A 573 -5.703 -0.192 -9.086 1.00 0.00 C ATOM 0 H THR A 573 -2.749 -2.858 -8.183 1.00 0.00 H new ATOM 0 HA THR A 573 -3.947 -0.405 -7.103 1.00 0.00 H new ATOM 0 HB THR A 573 -5.039 -2.211 -9.223 1.00 0.00 H new ATOM 0 HG1 THR A 573 -3.918 -0.791 -10.744 1.00 0.00 H new ATOM 0 HG21 THR A 573 -6.027 -0.129 -10.125 1.00 0.00 H new ATOM 0 HG22 THR A 573 -6.551 -0.465 -8.457 1.00 0.00 H new ATOM 0 HG23 THR A 573 -5.313 0.775 -8.769 1.00 0.00 H new ATOM 138 N ALA A 574 -5.630 -1.451 -5.651 1.00 0.00 N ATOM 139 CA ALA A 574 -6.621 -2.033 -4.758 1.00 0.00 C ATOM 140 C ALA A 574 -7.933 -2.290 -5.488 1.00 0.00 C ATOM 141 O ALA A 574 -8.655 -1.357 -5.835 1.00 0.00 O ATOM 142 CB ALA A 574 -6.849 -1.122 -3.560 1.00 0.00 C ATOM 0 H ALA A 574 -5.363 -0.495 -5.418 1.00 0.00 H new ATOM 0 HA ALA A 574 -6.240 -2.991 -4.405 1.00 0.00 H new ATOM 0 HB1 ALA A 574 -7.592 -1.569 -2.900 1.00 0.00 H new ATOM 0 HB2 ALA A 574 -5.912 -0.993 -3.017 1.00 0.00 H new ATOM 0 HB3 ALA A 574 -7.206 -0.151 -3.904 1.00 0.00 H new ATOM 148 N THR A 575 -8.245 -3.562 -5.713 1.00 0.00 N ATOM 149 CA THR A 575 -9.482 -3.929 -6.391 1.00 0.00 C ATOM 150 C THR A 575 -10.675 -3.659 -5.482 1.00 0.00 C ATOM 151 O THR A 575 -11.771 -3.345 -5.947 1.00 0.00 O ATOM 152 CB THR A 575 -9.451 -5.402 -6.799 1.00 0.00 C ATOM 153 OG1 THR A 575 -8.815 -6.186 -5.806 1.00 0.00 O ATOM 154 CG2 THR A 575 -8.728 -5.643 -8.108 1.00 0.00 C ATOM 0 H THR A 575 -7.662 -4.352 -5.437 1.00 0.00 H new ATOM 0 HA THR A 575 -9.580 -3.323 -7.292 1.00 0.00 H new ATOM 0 HB THR A 575 -10.495 -5.691 -6.919 1.00 0.00 H new ATOM 0 HG1 THR A 575 -8.807 -7.125 -6.086 1.00 0.00 H new ATOM 0 HG21 THR A 575 -8.742 -6.708 -8.341 1.00 0.00 H new ATOM 0 HG22 THR A 575 -9.226 -5.091 -8.905 1.00 0.00 H new ATOM 0 HG23 THR A 575 -7.696 -5.304 -8.021 1.00 0.00 H new ATOM 162 N THR A 576 -10.442 -3.772 -4.179 1.00 0.00 N ATOM 163 CA THR A 576 -11.476 -3.532 -3.182 1.00 0.00 C ATOM 164 C THR A 576 -10.943 -2.606 -2.091 1.00 0.00 C ATOM 165 O THR A 576 -9.731 -2.432 -1.959 1.00 0.00 O ATOM 166 CB THR A 576 -11.938 -4.855 -2.570 1.00 0.00 C ATOM 167 OG1 THR A 576 -10.849 -5.750 -2.431 1.00 0.00 O ATOM 168 CG2 THR A 576 -13.004 -5.552 -3.387 1.00 0.00 C ATOM 0 H THR A 576 -9.537 -4.031 -3.787 1.00 0.00 H new ATOM 0 HA THR A 576 -12.328 -3.055 -3.666 1.00 0.00 H new ATOM 0 HB THR A 576 -12.360 -4.593 -1.600 1.00 0.00 H new ATOM 0 HG1 THR A 576 -11.164 -6.590 -2.036 1.00 0.00 H new ATOM 0 HG21 THR A 576 -13.287 -6.484 -2.897 1.00 0.00 H new ATOM 0 HG22 THR A 576 -13.878 -4.906 -3.471 1.00 0.00 H new ATOM 0 HG23 THR A 576 -12.616 -5.769 -4.382 1.00 0.00 H new ATOM 176 N PRO A 577 -11.834 -1.999 -1.289 1.00 0.00 N ATOM 177 CA PRO A 577 -11.432 -1.095 -0.210 1.00 0.00 C ATOM 178 C PRO A 577 -10.323 -1.688 0.654 1.00 0.00 C ATOM 179 O PRO A 577 -10.545 -2.651 1.390 1.00 0.00 O ATOM 180 CB PRO A 577 -12.715 -0.904 0.614 1.00 0.00 C ATOM 181 CG PRO A 577 -13.707 -1.879 0.060 1.00 0.00 C ATOM 182 CD PRO A 577 -13.291 -2.142 -1.357 1.00 0.00 C ATOM 0 HA PRO A 577 -11.026 -0.160 -0.597 1.00 0.00 H new ATOM 0 HB2 PRO A 577 -12.531 -1.092 1.672 1.00 0.00 H new ATOM 0 HB3 PRO A 577 -13.084 0.118 0.531 1.00 0.00 H new ATOM 0 HG2 PRO A 577 -13.712 -2.801 0.641 1.00 0.00 H new ATOM 0 HG3 PRO A 577 -14.717 -1.471 0.100 1.00 0.00 H new ATOM 0 HD2 PRO A 577 -13.586 -3.137 -1.689 1.00 0.00 H new ATOM 0 HD3 PRO A 577 -13.737 -1.429 -2.050 1.00 0.00 H new ATOM 190 N THR A 578 -9.130 -1.114 0.554 1.00 0.00 N ATOM 191 CA THR A 578 -7.984 -1.590 1.323 1.00 0.00 C ATOM 192 C THR A 578 -7.355 -0.457 2.134 1.00 0.00 C ATOM 193 O THR A 578 -7.143 0.642 1.625 1.00 0.00 O ATOM 194 CB THR A 578 -6.942 -2.219 0.390 1.00 0.00 C ATOM 195 OG1 THR A 578 -7.465 -3.382 -0.227 1.00 0.00 O ATOM 196 CG2 THR A 578 -5.660 -2.614 1.094 1.00 0.00 C ATOM 0 H THR A 578 -8.930 -0.318 -0.052 1.00 0.00 H new ATOM 0 HA THR A 578 -8.337 -2.349 2.021 1.00 0.00 H new ATOM 0 HB THR A 578 -6.709 -1.447 -0.343 1.00 0.00 H new ATOM 0 HG1 THR A 578 -8.194 -3.132 -0.833 1.00 0.00 H new ATOM 0 HG21 THR A 578 -4.969 -3.052 0.373 1.00 0.00 H new ATOM 0 HG22 THR A 578 -5.205 -1.731 1.543 1.00 0.00 H new ATOM 0 HG23 THR A 578 -5.882 -3.343 1.873 1.00 0.00 H new ATOM 204 N TYR A 579 -7.062 -0.739 3.401 1.00 0.00 N ATOM 205 CA TYR A 579 -6.459 0.247 4.295 1.00 0.00 C ATOM 206 C TYR A 579 -4.939 0.263 4.141 1.00 0.00 C ATOM 207 O TYR A 579 -4.339 -0.724 3.717 1.00 0.00 O ATOM 208 CB TYR A 579 -6.829 -0.065 5.747 1.00 0.00 C ATOM 209 CG TYR A 579 -8.320 -0.092 5.992 1.00 0.00 C ATOM 210 CD1 TYR A 579 -9.129 0.943 5.547 1.00 0.00 C ATOM 211 CD2 TYR A 579 -8.918 -1.151 6.664 1.00 0.00 C ATOM 212 CE1 TYR A 579 -10.492 0.927 5.762 1.00 0.00 C ATOM 213 CE2 TYR A 579 -10.282 -1.175 6.884 1.00 0.00 C ATOM 214 CZ TYR A 579 -11.065 -0.134 6.431 1.00 0.00 C ATOM 215 OH TYR A 579 -12.424 -0.155 6.648 1.00 0.00 O ATOM 0 H TYR A 579 -7.233 -1.647 3.834 1.00 0.00 H new ATOM 0 HA TYR A 579 -6.845 1.231 4.028 1.00 0.00 H new ATOM 0 HB2 TYR A 579 -6.405 -1.030 6.023 1.00 0.00 H new ATOM 0 HB3 TYR A 579 -6.374 0.681 6.399 1.00 0.00 H new ATOM 0 HD1 TYR A 579 -8.684 1.776 5.023 1.00 0.00 H new ATOM 0 HD2 TYR A 579 -8.307 -1.968 7.020 1.00 0.00 H new ATOM 0 HE1 TYR A 579 -11.107 1.741 5.408 1.00 0.00 H new ATOM 0 HE2 TYR A 579 -10.733 -2.005 7.408 1.00 0.00 H new ATOM 0 HH TYR A 579 -12.665 -0.972 7.132 1.00 0.00 H new ATOM 225 N CYS A 580 -4.325 1.389 4.492 1.00 0.00 N ATOM 226 CA CYS A 580 -2.876 1.535 4.398 1.00 0.00 C ATOM 227 C CYS A 580 -2.195 1.053 5.673 1.00 0.00 C ATOM 228 O CYS A 580 -2.453 1.567 6.758 1.00 0.00 O ATOM 229 CB CYS A 580 -2.510 2.997 4.129 1.00 0.00 C ATOM 230 SG CYS A 580 -0.738 3.292 3.943 1.00 0.00 S ATOM 0 H CYS A 580 -4.809 2.215 4.845 1.00 0.00 H new ATOM 0 HA CYS A 580 -2.525 0.920 3.569 1.00 0.00 H new ATOM 0 HB2 CYS A 580 -3.019 3.327 3.224 1.00 0.00 H new ATOM 0 HB3 CYS A 580 -2.886 3.611 4.948 1.00 0.00 H new ATOM 0 HG CYS A 580 -0.509 4.572 3.936 1.00 0.00 H new ATOM 235 N TYR A 581 -1.324 0.062 5.536 1.00 0.00 N ATOM 236 CA TYR A 581 -0.602 -0.489 6.676 1.00 0.00 C ATOM 237 C TYR A 581 0.225 0.585 7.383 1.00 0.00 C ATOM 238 O TYR A 581 0.645 0.404 8.526 1.00 0.00 O ATOM 239 CB TYR A 581 0.311 -1.624 6.214 1.00 0.00 C ATOM 240 CG TYR A 581 0.254 -2.846 7.098 1.00 0.00 C ATOM 241 CD1 TYR A 581 -0.948 -3.498 7.331 1.00 0.00 C ATOM 242 CD2 TYR A 581 1.402 -3.346 7.698 1.00 0.00 C ATOM 243 CE1 TYR A 581 -1.007 -4.618 8.141 1.00 0.00 C ATOM 244 CE2 TYR A 581 1.353 -4.465 8.508 1.00 0.00 C ATOM 245 CZ TYR A 581 0.146 -5.097 8.727 1.00 0.00 C ATOM 246 OH TYR A 581 0.094 -6.210 9.532 1.00 0.00 O ATOM 0 H TYR A 581 -1.100 -0.378 4.644 1.00 0.00 H new ATOM 0 HA TYR A 581 -1.335 -0.874 7.385 1.00 0.00 H new ATOM 0 HB2 TYR A 581 0.037 -1.908 5.198 1.00 0.00 H new ATOM 0 HB3 TYR A 581 1.338 -1.260 6.177 1.00 0.00 H new ATOM 0 HD1 TYR A 581 -1.852 -3.125 6.873 1.00 0.00 H new ATOM 0 HD2 TYR A 581 2.348 -2.853 7.529 1.00 0.00 H new ATOM 0 HE1 TYR A 581 -1.951 -5.114 8.313 1.00 0.00 H new ATOM 0 HE2 TYR A 581 2.255 -4.843 8.967 1.00 0.00 H new ATOM 0 HH TYR A 581 0.993 -6.416 9.864 1.00 0.00 H new ATOM 256 N GLU A 582 0.470 1.694 6.692 1.00 0.00 N ATOM 257 CA GLU A 582 1.265 2.785 7.249 1.00 0.00 C ATOM 258 C GLU A 582 0.430 3.710 8.138 1.00 0.00 C ATOM 259 O GLU A 582 0.755 3.913 9.307 1.00 0.00 O ATOM 260 CB GLU A 582 1.908 3.597 6.122 1.00 0.00 C ATOM 261 CG GLU A 582 2.986 4.556 6.599 1.00 0.00 C ATOM 262 CD GLU A 582 2.414 5.834 7.179 1.00 0.00 C ATOM 263 OE1 GLU A 582 1.362 6.291 6.686 1.00 0.00 O ATOM 264 OE2 GLU A 582 3.018 6.378 8.127 1.00 0.00 O ATOM 0 H GLU A 582 0.130 1.862 5.745 1.00 0.00 H new ATOM 0 HA GLU A 582 2.040 2.336 7.870 1.00 0.00 H new ATOM 0 HB2 GLU A 582 2.340 2.911 5.393 1.00 0.00 H new ATOM 0 HB3 GLU A 582 1.133 4.163 5.606 1.00 0.00 H new ATOM 0 HG2 GLU A 582 3.599 4.062 7.353 1.00 0.00 H new ATOM 0 HG3 GLU A 582 3.643 4.802 5.765 1.00 0.00 H new ATOM 271 N CYS A 583 -0.632 4.285 7.576 1.00 0.00 N ATOM 272 CA CYS A 583 -1.485 5.203 8.329 1.00 0.00 C ATOM 273 C CYS A 583 -2.898 4.651 8.516 1.00 0.00 C ATOM 274 O CYS A 583 -3.812 5.388 8.888 1.00 0.00 O ATOM 275 CB CYS A 583 -1.553 6.555 7.617 1.00 0.00 C ATOM 276 SG CYS A 583 -2.179 6.465 5.923 1.00 0.00 S ATOM 0 H CYS A 583 -0.921 4.133 6.610 1.00 0.00 H new ATOM 0 HA CYS A 583 -1.041 5.324 9.317 1.00 0.00 H new ATOM 0 HB2 CYS A 583 -2.190 7.226 8.193 1.00 0.00 H new ATOM 0 HB3 CYS A 583 -0.557 6.996 7.602 1.00 0.00 H new ATOM 0 HG CYS A 583 -1.183 6.516 5.089 1.00 0.00 H new ATOM 281 N GLU A 584 -3.076 3.359 8.257 1.00 0.00 N ATOM 282 CA GLU A 584 -4.383 2.721 8.399 1.00 0.00 C ATOM 283 C GLU A 584 -5.481 3.556 7.742 1.00 0.00 C ATOM 284 O GLU A 584 -6.499 3.860 8.363 1.00 0.00 O ATOM 285 CB GLU A 584 -4.707 2.505 9.879 1.00 0.00 C ATOM 286 CG GLU A 584 -3.620 1.760 10.638 1.00 0.00 C ATOM 287 CD GLU A 584 -3.388 2.324 12.025 1.00 0.00 C ATOM 288 OE1 GLU A 584 -3.393 3.564 12.171 1.00 0.00 O ATOM 289 OE2 GLU A 584 -3.204 1.524 12.967 1.00 0.00 O ATOM 0 H GLU A 584 -2.333 2.733 7.948 1.00 0.00 H new ATOM 0 HA GLU A 584 -4.342 1.756 7.895 1.00 0.00 H new ATOM 0 HB2 GLU A 584 -4.870 3.474 10.352 1.00 0.00 H new ATOM 0 HB3 GLU A 584 -5.641 1.949 9.960 1.00 0.00 H new ATOM 0 HG2 GLU A 584 -3.894 0.708 10.719 1.00 0.00 H new ATOM 0 HG3 GLU A 584 -2.690 1.805 10.071 1.00 0.00 H new ATOM 296 N GLY A 585 -5.263 3.929 6.483 1.00 0.00 N ATOM 297 CA GLY A 585 -6.241 4.729 5.772 1.00 0.00 C ATOM 298 C GLY A 585 -6.687 4.096 4.468 1.00 0.00 C ATOM 299 O GLY A 585 -5.869 3.802 3.596 1.00 0.00 O ATOM 0 H GLY A 585 -4.429 3.692 5.946 1.00 0.00 H new ATOM 0 HA2 GLY A 585 -7.110 4.883 6.411 1.00 0.00 H new ATOM 0 HA3 GLY A 585 -5.818 5.712 5.567 1.00 0.00 H new ATOM 303 N LEU A 586 -7.995 3.893 4.337 1.00 0.00 N ATOM 304 CA LEU A 586 -8.576 3.298 3.137 1.00 0.00 C ATOM 305 C LEU A 586 -8.002 3.933 1.872 1.00 0.00 C ATOM 306 O LEU A 586 -7.938 5.157 1.753 1.00 0.00 O ATOM 307 CB LEU A 586 -10.094 3.467 3.159 1.00 0.00 C ATOM 308 CG LEU A 586 -10.838 2.728 2.051 1.00 0.00 C ATOM 309 CD1 LEU A 586 -10.961 1.250 2.384 1.00 0.00 C ATOM 310 CD2 LEU A 586 -12.212 3.343 1.832 1.00 0.00 C ATOM 0 H LEU A 586 -8.678 4.135 5.055 1.00 0.00 H new ATOM 0 HA LEU A 586 -8.326 2.237 3.128 1.00 0.00 H new ATOM 0 HB2 LEU A 586 -10.470 3.121 4.122 1.00 0.00 H new ATOM 0 HB3 LEU A 586 -10.328 4.529 3.088 1.00 0.00 H new ATOM 0 HG LEU A 586 -10.266 2.824 1.128 1.00 0.00 H new ATOM 0 HD11 LEU A 586 -11.494 0.740 1.582 1.00 0.00 H new ATOM 0 HD12 LEU A 586 -9.966 0.817 2.491 1.00 0.00 H new ATOM 0 HD13 LEU A 586 -11.511 1.132 3.318 1.00 0.00 H new ATOM 0 HD21 LEU A 586 -12.730 2.804 1.038 1.00 0.00 H new ATOM 0 HD22 LEU A 586 -12.791 3.277 2.753 1.00 0.00 H new ATOM 0 HD23 LEU A 586 -12.101 4.389 1.548 1.00 0.00 H new ATOM 322 N LEU A 587 -7.585 3.091 0.931 1.00 0.00 N ATOM 323 CA LEU A 587 -7.016 3.567 -0.325 1.00 0.00 C ATOM 324 C LEU A 587 -8.089 3.673 -1.403 1.00 0.00 C ATOM 325 O LEU A 587 -7.868 3.291 -2.553 1.00 0.00 O ATOM 326 CB LEU A 587 -5.898 2.630 -0.789 1.00 0.00 C ATOM 327 CG LEU A 587 -4.661 2.600 0.112 1.00 0.00 C ATOM 328 CD1 LEU A 587 -4.585 1.287 0.877 1.00 0.00 C ATOM 329 CD2 LEU A 587 -3.396 2.814 -0.708 1.00 0.00 C ATOM 0 H LEU A 587 -7.631 2.075 1.015 1.00 0.00 H new ATOM 0 HA LEU A 587 -6.601 4.560 -0.155 1.00 0.00 H new ATOM 0 HB2 LEU A 587 -6.299 1.619 -0.863 1.00 0.00 H new ATOM 0 HB3 LEU A 587 -5.591 2.925 -1.792 1.00 0.00 H new ATOM 0 HG LEU A 587 -4.745 3.412 0.834 1.00 0.00 H new ATOM 0 HD11 LEU A 587 -3.699 1.286 1.511 1.00 0.00 H new ATOM 0 HD12 LEU A 587 -5.475 1.175 1.497 1.00 0.00 H new ATOM 0 HD13 LEU A 587 -4.527 0.458 0.172 1.00 0.00 H new ATOM 0 HD21 LEU A 587 -2.527 2.789 -0.050 1.00 0.00 H new ATOM 0 HD22 LEU A 587 -3.308 2.024 -1.454 1.00 0.00 H new ATOM 0 HD23 LEU A 587 -3.446 3.782 -1.207 1.00 0.00 H new ATOM 341 N TRP A 588 -9.250 4.194 -1.025 1.00 0.00 N ATOM 342 CA TRP A 588 -10.359 4.350 -1.958 1.00 0.00 C ATOM 343 C TRP A 588 -10.577 5.820 -2.302 1.00 0.00 C ATOM 344 O TRP A 588 -11.695 6.239 -2.601 1.00 0.00 O ATOM 345 CB TRP A 588 -11.638 3.751 -1.365 1.00 0.00 C ATOM 346 CG TRP A 588 -12.321 2.796 -2.293 1.00 0.00 C ATOM 347 CD1 TRP A 588 -13.658 2.706 -2.548 1.00 0.00 C ATOM 348 CD2 TRP A 588 -11.691 1.793 -3.090 1.00 0.00 C ATOM 349 NE1 TRP A 588 -13.897 1.708 -3.462 1.00 0.00 N ATOM 350 CE2 TRP A 588 -12.703 1.132 -3.810 1.00 0.00 C ATOM 351 CE3 TRP A 588 -10.366 1.393 -3.264 1.00 0.00 C ATOM 352 CZ2 TRP A 588 -12.426 0.091 -4.693 1.00 0.00 C ATOM 353 CZ3 TRP A 588 -10.094 0.363 -4.137 1.00 0.00 C ATOM 354 CH2 TRP A 588 -11.117 -0.278 -4.844 1.00 0.00 C ATOM 0 H TRP A 588 -9.448 4.516 -0.078 1.00 0.00 H new ATOM 0 HA TRP A 588 -10.110 3.817 -2.876 1.00 0.00 H new ATOM 0 HB2 TRP A 588 -11.394 3.235 -0.436 1.00 0.00 H new ATOM 0 HB3 TRP A 588 -12.326 4.557 -1.111 1.00 0.00 H new ATOM 0 HD1 TRP A 588 -14.417 3.328 -2.098 1.00 0.00 H new ATOM 0 HE1 TRP A 588 -14.813 1.440 -3.822 1.00 0.00 H new ATOM 0 HE3 TRP A 588 -9.568 1.882 -2.724 1.00 0.00 H new ATOM 0 HZ2 TRP A 588 -13.215 -0.406 -5.238 1.00 0.00 H new ATOM 0 HZ3 TRP A 588 -9.072 0.044 -4.278 1.00 0.00 H new ATOM 0 HH2 TRP A 588 -10.869 -1.080 -5.523 1.00 0.00 H new ATOM 401 N ARG A 592 -7.977 4.121 -6.626 1.00 0.00 N ATOM 402 CA ARG A 592 -7.835 2.896 -5.841 1.00 0.00 C ATOM 403 C ARG A 592 -6.385 2.410 -5.828 1.00 0.00 C ATOM 404 O ARG A 592 -5.966 1.703 -4.912 1.00 0.00 O ATOM 405 CB ARG A 592 -8.742 1.800 -6.401 1.00 0.00 C ATOM 406 CG ARG A 592 -8.640 1.629 -7.909 1.00 0.00 C ATOM 407 CD ARG A 592 -9.818 0.842 -8.460 1.00 0.00 C ATOM 408 NE ARG A 592 -10.251 1.345 -9.763 1.00 0.00 N ATOM 409 CZ ARG A 592 -11.446 1.096 -10.295 1.00 0.00 C ATOM 410 NH1 ARG A 592 -12.329 0.353 -9.640 1.00 0.00 N ATOM 411 NH2 ARG A 592 -11.758 1.592 -11.484 1.00 0.00 N ATOM 0 HA ARG A 592 -8.130 3.121 -4.816 1.00 0.00 H new ATOM 0 HB2 ARG A 592 -8.493 0.854 -5.920 1.00 0.00 H new ATOM 0 HB3 ARG A 592 -9.775 2.028 -6.140 1.00 0.00 H new ATOM 0 HG2 ARG A 592 -8.600 2.608 -8.386 1.00 0.00 H new ATOM 0 HG3 ARG A 592 -7.711 1.116 -8.156 1.00 0.00 H new ATOM 0 HD2 ARG A 592 -9.542 -0.209 -8.550 1.00 0.00 H new ATOM 0 HD3 ARG A 592 -10.649 0.894 -7.757 1.00 0.00 H new ATOM 0 HE ARG A 592 -9.599 1.921 -10.296 1.00 0.00 H new ATOM 0 HH11 ARG A 592 -12.094 -0.030 -8.725 1.00 0.00 H new ATOM 0 HH12 ARG A 592 -13.243 0.165 -10.052 1.00 0.00 H new ATOM 0 HH21 ARG A 592 -11.083 2.164 -11.991 1.00 0.00 H new ATOM 0 HH22 ARG A 592 -12.673 1.401 -11.892 1.00 0.00 H new ATOM 425 N GLN A 593 -5.626 2.792 -6.855 1.00 0.00 N ATOM 426 CA GLN A 593 -4.223 2.397 -6.971 1.00 0.00 C ATOM 427 C GLN A 593 -3.479 2.558 -5.645 1.00 0.00 C ATOM 428 O GLN A 593 -3.838 3.394 -4.816 1.00 0.00 O ATOM 429 CB GLN A 593 -3.530 3.219 -8.061 1.00 0.00 C ATOM 430 CG GLN A 593 -2.798 2.371 -9.087 1.00 0.00 C ATOM 431 CD GLN A 593 -1.998 3.204 -10.069 1.00 0.00 C ATOM 432 OE1 GLN A 593 -1.976 4.432 -9.987 1.00 0.00 O ATOM 433 NE2 GLN A 593 -1.337 2.538 -11.008 1.00 0.00 N ATOM 0 H GLN A 593 -5.961 3.377 -7.621 1.00 0.00 H new ATOM 0 HA GLN A 593 -4.200 1.342 -7.242 1.00 0.00 H new ATOM 0 HB2 GLN A 593 -4.274 3.831 -8.571 1.00 0.00 H new ATOM 0 HB3 GLN A 593 -2.821 3.902 -7.594 1.00 0.00 H new ATOM 0 HG2 GLN A 593 -2.129 1.681 -8.572 1.00 0.00 H new ATOM 0 HG3 GLN A 593 -3.520 1.765 -9.634 1.00 0.00 H new ATOM 0 HE21 GLN A 593 -1.383 1.520 -11.039 1.00 0.00 H new ATOM 0 HE22 GLN A 593 -0.783 3.045 -11.698 1.00 0.00 H new ATOM 442 N GLY A 594 -2.438 1.750 -5.459 1.00 0.00 N ATOM 443 CA GLY A 594 -1.653 1.813 -4.238 1.00 0.00 C ATOM 444 C GLY A 594 -0.323 1.097 -4.368 1.00 0.00 C ATOM 445 O GLY A 594 0.171 0.881 -5.475 1.00 0.00 O ATOM 0 H GLY A 594 -2.124 1.052 -6.133 1.00 0.00 H new ATOM 0 HA2 GLY A 594 -1.477 2.856 -3.976 1.00 0.00 H new ATOM 0 HA3 GLY A 594 -2.222 1.371 -3.420 1.00 0.00 H new ATOM 449 N MET A 595 0.254 0.727 -3.231 1.00 0.00 N ATOM 450 CA MET A 595 1.533 0.027 -3.207 1.00 0.00 C ATOM 451 C MET A 595 1.451 -1.196 -2.301 1.00 0.00 C ATOM 452 O MET A 595 0.765 -1.172 -1.282 1.00 0.00 O ATOM 453 CB MET A 595 2.638 0.966 -2.718 1.00 0.00 C ATOM 454 CG MET A 595 2.981 2.069 -3.705 1.00 0.00 C ATOM 455 SD MET A 595 3.828 1.448 -5.170 1.00 0.00 S ATOM 456 CE MET A 595 5.128 0.473 -4.417 1.00 0.00 C ATOM 0 H MET A 595 -0.146 0.901 -2.309 1.00 0.00 H new ATOM 0 HA MET A 595 1.769 -0.302 -4.219 1.00 0.00 H new ATOM 0 HB2 MET A 595 2.329 1.417 -1.775 1.00 0.00 H new ATOM 0 HB3 MET A 595 3.535 0.382 -2.513 1.00 0.00 H new ATOM 0 HG2 MET A 595 2.066 2.579 -4.007 1.00 0.00 H new ATOM 0 HG3 MET A 595 3.611 2.810 -3.212 1.00 0.00 H new ATOM 0 HE1 MET A 595 5.843 0.168 -5.181 1.00 0.00 H new ATOM 0 HE2 MET A 595 5.638 1.069 -3.660 1.00 0.00 H new ATOM 0 HE3 MET A 595 4.695 -0.412 -3.951 1.00 0.00 H new ATOM 466 N ARG A 596 2.143 -2.267 -2.673 1.00 0.00 N ATOM 467 CA ARG A 596 2.124 -3.488 -1.877 1.00 0.00 C ATOM 468 C ARG A 596 3.464 -4.213 -1.942 1.00 0.00 C ATOM 469 O ARG A 596 4.094 -4.286 -2.997 1.00 0.00 O ATOM 470 CB ARG A 596 0.997 -4.404 -2.364 1.00 0.00 C ATOM 471 CG ARG A 596 1.057 -5.825 -1.821 1.00 0.00 C ATOM 472 CD ARG A 596 0.436 -6.806 -2.800 1.00 0.00 C ATOM 473 NE ARG A 596 0.826 -8.186 -2.520 1.00 0.00 N ATOM 474 CZ ARG A 596 1.926 -8.761 -3.003 1.00 0.00 C ATOM 475 NH1 ARG A 596 2.758 -8.078 -3.779 1.00 0.00 N ATOM 476 NH2 ARG A 596 2.196 -10.024 -2.706 1.00 0.00 N ATOM 0 H ARG A 596 2.719 -2.315 -3.513 1.00 0.00 H new ATOM 0 HA ARG A 596 1.945 -3.217 -0.836 1.00 0.00 H new ATOM 0 HB2 ARG A 596 0.041 -3.962 -2.084 1.00 0.00 H new ATOM 0 HB3 ARG A 596 1.023 -4.444 -3.453 1.00 0.00 H new ATOM 0 HG2 ARG A 596 2.094 -6.102 -1.631 1.00 0.00 H new ATOM 0 HG3 ARG A 596 0.533 -5.876 -0.867 1.00 0.00 H new ATOM 0 HD2 ARG A 596 -0.650 -6.721 -2.757 1.00 0.00 H new ATOM 0 HD3 ARG A 596 0.737 -6.544 -3.814 1.00 0.00 H new ATOM 0 HE ARG A 596 0.219 -8.743 -1.918 1.00 0.00 H new ATOM 0 HH11 ARG A 596 2.557 -7.105 -4.010 1.00 0.00 H new ATOM 0 HH12 ARG A 596 3.598 -8.526 -4.145 1.00 0.00 H new ATOM 0 HH21 ARG A 596 1.562 -10.554 -2.108 1.00 0.00 H new ATOM 0 HH22 ARG A 596 3.038 -10.466 -3.075 1.00 0.00 H new ATOM 490 N CYS A 597 3.885 -4.760 -0.806 1.00 0.00 N ATOM 491 CA CYS A 597 5.142 -5.492 -0.728 1.00 0.00 C ATOM 492 C CYS A 597 4.989 -6.882 -1.339 1.00 0.00 C ATOM 493 O CYS A 597 3.952 -7.528 -1.185 1.00 0.00 O ATOM 494 CB CYS A 597 5.596 -5.607 0.730 1.00 0.00 C ATOM 495 SG CYS A 597 7.150 -6.502 0.956 1.00 0.00 S ATOM 0 H CYS A 597 3.372 -4.709 0.074 1.00 0.00 H new ATOM 0 HA CYS A 597 5.897 -4.945 -1.292 1.00 0.00 H new ATOM 0 HB2 CYS A 597 5.704 -4.605 1.145 1.00 0.00 H new ATOM 0 HB3 CYS A 597 4.815 -6.107 1.303 1.00 0.00 H new ATOM 0 HG CYS A 597 8.113 -5.854 0.371 1.00 0.00 H new ATOM 500 N THR A 598 6.027 -7.339 -2.032 1.00 0.00 N ATOM 501 CA THR A 598 6.005 -8.654 -2.663 1.00 0.00 C ATOM 502 C THR A 598 6.710 -9.682 -1.787 1.00 0.00 C ATOM 503 O THR A 598 7.300 -10.642 -2.286 1.00 0.00 O ATOM 504 CB THR A 598 6.672 -8.597 -4.039 1.00 0.00 C ATOM 505 OG1 THR A 598 8.071 -8.416 -3.911 1.00 0.00 O ATOM 506 CG2 THR A 598 6.142 -7.483 -4.916 1.00 0.00 C ATOM 0 H THR A 598 6.893 -6.819 -2.171 1.00 0.00 H new ATOM 0 HA THR A 598 4.965 -8.955 -2.786 1.00 0.00 H new ATOM 0 HB THR A 598 6.439 -9.551 -4.512 1.00 0.00 H new ATOM 0 HG1 THR A 598 8.500 -8.558 -4.780 1.00 0.00 H new ATOM 0 HG21 THR A 598 6.657 -7.499 -5.876 1.00 0.00 H new ATOM 0 HG22 THR A 598 5.073 -7.623 -5.076 1.00 0.00 H new ATOM 0 HG23 THR A 598 6.314 -6.523 -4.429 1.00 0.00 H new ATOM 514 N GLU A 599 6.650 -9.469 -0.478 1.00 0.00 N ATOM 515 CA GLU A 599 7.286 -10.371 0.476 1.00 0.00 C ATOM 516 C GLU A 599 6.380 -10.625 1.676 1.00 0.00 C ATOM 517 O GLU A 599 6.284 -11.751 2.165 1.00 0.00 O ATOM 518 CB GLU A 599 8.622 -9.792 0.951 1.00 0.00 C ATOM 519 CG GLU A 599 9.404 -9.072 -0.137 1.00 0.00 C ATOM 520 CD GLU A 599 10.245 -10.017 -0.973 1.00 0.00 C ATOM 521 OE1 GLU A 599 11.385 -10.319 -0.562 1.00 0.00 O ATOM 522 OE2 GLU A 599 9.764 -10.455 -2.039 1.00 0.00 O ATOM 0 H GLU A 599 6.167 -8.678 -0.052 1.00 0.00 H new ATOM 0 HA GLU A 599 7.466 -11.319 -0.030 1.00 0.00 H new ATOM 0 HB2 GLU A 599 8.435 -9.098 1.770 1.00 0.00 H new ATOM 0 HB3 GLU A 599 9.235 -10.600 1.351 1.00 0.00 H new ATOM 0 HG2 GLU A 599 8.709 -8.539 -0.786 1.00 0.00 H new ATOM 0 HG3 GLU A 599 10.051 -8.324 0.321 1.00 0.00 H new ATOM 529 N CYS A 600 5.719 -9.572 2.150 1.00 0.00 N ATOM 530 CA CYS A 600 4.826 -9.688 3.298 1.00 0.00 C ATOM 531 C CYS A 600 3.370 -9.482 2.886 1.00 0.00 C ATOM 532 O CYS A 600 2.453 -9.837 3.625 1.00 0.00 O ATOM 533 CB CYS A 600 5.210 -8.668 4.373 1.00 0.00 C ATOM 534 SG CYS A 600 6.991 -8.520 4.650 1.00 0.00 S ATOM 0 H CYS A 600 5.785 -8.633 1.758 1.00 0.00 H new ATOM 0 HA CYS A 600 4.929 -10.695 3.703 1.00 0.00 H new ATOM 0 HB2 CYS A 600 4.815 -7.692 4.090 1.00 0.00 H new ATOM 0 HB3 CYS A 600 4.729 -8.947 5.311 1.00 0.00 H new ATOM 0 HG CYS A 600 7.214 -7.633 5.574 1.00 0.00 H new ATOM 539 N GLY A 601 3.164 -8.905 1.705 1.00 0.00 N ATOM 540 CA GLY A 601 1.816 -8.664 1.229 1.00 0.00 C ATOM 541 C GLY A 601 1.251 -7.341 1.715 1.00 0.00 C ATOM 542 O GLY A 601 0.145 -6.957 1.336 1.00 0.00 O ATOM 0 H GLY A 601 3.904 -8.602 1.072 1.00 0.00 H new ATOM 0 HA2 GLY A 601 1.812 -8.678 0.139 1.00 0.00 H new ATOM 0 HA3 GLY A 601 1.168 -9.475 1.560 1.00 0.00 H new ATOM 546 N VAL A 602 2.012 -6.639 2.554 1.00 0.00 N ATOM 547 CA VAL A 602 1.577 -5.353 3.086 1.00 0.00 C ATOM 548 C VAL A 602 1.204 -4.394 1.961 1.00 0.00 C ATOM 549 O VAL A 602 1.812 -4.417 0.893 1.00 0.00 O ATOM 550 CB VAL A 602 2.675 -4.707 3.955 1.00 0.00 C ATOM 551 CG1 VAL A 602 3.929 -4.433 3.133 1.00 0.00 C ATOM 552 CG2 VAL A 602 2.163 -3.427 4.601 1.00 0.00 C ATOM 0 H VAL A 602 2.931 -6.941 2.878 1.00 0.00 H new ATOM 0 HA VAL A 602 0.699 -5.543 3.704 1.00 0.00 H new ATOM 0 HB VAL A 602 2.938 -5.409 4.746 1.00 0.00 H new ATOM 0 HG11 VAL A 602 4.688 -3.977 3.769 1.00 0.00 H new ATOM 0 HG12 VAL A 602 4.310 -5.370 2.727 1.00 0.00 H new ATOM 0 HG13 VAL A 602 3.687 -3.755 2.314 1.00 0.00 H new ATOM 0 HG21 VAL A 602 2.952 -2.986 5.210 1.00 0.00 H new ATOM 0 HG22 VAL A 602 1.866 -2.721 3.825 1.00 0.00 H new ATOM 0 HG23 VAL A 602 1.304 -3.656 5.231 1.00 0.00 H new ATOM 562 N LYS A 603 0.200 -3.556 2.203 1.00 0.00 N ATOM 563 CA LYS A 603 -0.246 -2.596 1.202 1.00 0.00 C ATOM 564 C LYS A 603 -0.311 -1.189 1.787 1.00 0.00 C ATOM 565 O LYS A 603 -0.718 -1.000 2.934 1.00 0.00 O ATOM 566 CB LYS A 603 -1.615 -2.991 0.649 1.00 0.00 C ATOM 567 CG LYS A 603 -1.781 -4.489 0.453 1.00 0.00 C ATOM 568 CD LYS A 603 -2.156 -4.833 -0.979 1.00 0.00 C ATOM 569 CE LYS A 603 -3.326 -5.803 -1.032 1.00 0.00 C ATOM 570 NZ LYS A 603 -2.906 -7.198 -0.725 1.00 0.00 N ATOM 0 H LYS A 603 -0.318 -3.523 3.081 1.00 0.00 H new ATOM 0 HA LYS A 603 0.480 -2.602 0.389 1.00 0.00 H new ATOM 0 HB2 LYS A 603 -2.389 -2.634 1.328 1.00 0.00 H new ATOM 0 HB3 LYS A 603 -1.771 -2.488 -0.305 1.00 0.00 H new ATOM 0 HG2 LYS A 603 -0.852 -4.995 0.717 1.00 0.00 H new ATOM 0 HG3 LYS A 603 -2.550 -4.861 1.130 1.00 0.00 H new ATOM 0 HD2 LYS A 603 -2.414 -3.921 -1.518 1.00 0.00 H new ATOM 0 HD3 LYS A 603 -1.296 -5.271 -1.486 1.00 0.00 H new ATOM 0 HE2 LYS A 603 -4.090 -5.489 -0.321 1.00 0.00 H new ATOM 0 HE3 LYS A 603 -3.780 -5.770 -2.022 1.00 0.00 H new ATOM 0 HZ1 LYS A 603 -3.732 -7.828 -0.772 1.00 0.00 H new ATOM 0 HZ2 LYS A 603 -2.196 -7.507 -1.419 1.00 0.00 H new ATOM 0 HZ3 LYS A 603 -2.496 -7.235 0.230 1.00 0.00 H new ATOM 584 N CYS A 604 0.097 -0.207 0.993 1.00 0.00 N ATOM 585 CA CYS A 604 0.091 1.186 1.429 1.00 0.00 C ATOM 586 C CYS A 604 -0.160 2.128 0.255 1.00 0.00 C ATOM 587 O CYS A 604 -0.282 1.692 -0.889 1.00 0.00 O ATOM 588 CB CYS A 604 1.418 1.538 2.104 1.00 0.00 C ATOM 589 SG CYS A 604 2.875 0.912 1.236 1.00 0.00 S ATOM 0 H CYS A 604 0.437 -0.349 0.042 1.00 0.00 H new ATOM 0 HA CYS A 604 -0.719 1.309 2.148 1.00 0.00 H new ATOM 0 HB2 CYS A 604 1.495 2.622 2.187 1.00 0.00 H new ATOM 0 HB3 CYS A 604 1.414 1.140 3.119 1.00 0.00 H new ATOM 0 HG CYS A 604 3.316 -0.152 1.839 1.00 0.00 H new ATOM 595 N HIS A 605 -0.227 3.424 0.547 1.00 0.00 N ATOM 596 CA HIS A 605 -0.451 4.430 -0.482 1.00 0.00 C ATOM 597 C HIS A 605 0.820 4.645 -1.302 1.00 0.00 C ATOM 598 O HIS A 605 1.867 4.073 -0.999 1.00 0.00 O ATOM 599 CB HIS A 605 -0.906 5.747 0.153 1.00 0.00 C ATOM 600 CG HIS A 605 -2.324 5.718 0.645 1.00 0.00 C ATOM 601 ND1 HIS A 605 -2.661 5.586 1.976 1.00 0.00 N ATOM 602 CD2 HIS A 605 -3.497 5.807 -0.027 1.00 0.00 C ATOM 603 CE1 HIS A 605 -3.974 5.592 2.103 1.00 0.00 C ATOM 604 NE2 HIS A 605 -4.507 5.726 0.902 1.00 0.00 N ATOM 0 H HIS A 605 -0.129 3.801 1.490 1.00 0.00 H new ATOM 0 HA HIS A 605 -1.237 4.076 -1.149 1.00 0.00 H new ATOM 0 HB2 HIS A 605 -0.246 5.986 0.987 1.00 0.00 H new ATOM 0 HB3 HIS A 605 -0.800 6.549 -0.578 1.00 0.00 H new ATOM 0 HD1 HIS A 605 -1.996 5.497 2.745 1.00 0.00 H new ATOM 0 HD2 HIS A 605 -3.616 5.921 -1.094 1.00 0.00 H new ATOM 0 HE1 HIS A 605 -4.520 5.503 3.031 1.00 0.00 H new ATOM 612 N GLU A 606 0.721 5.464 -2.344 1.00 0.00 N ATOM 613 CA GLU A 606 1.862 5.741 -3.211 1.00 0.00 C ATOM 614 C GLU A 606 2.987 6.445 -2.453 1.00 0.00 C ATOM 615 O GLU A 606 4.165 6.176 -2.689 1.00 0.00 O ATOM 616 CB GLU A 606 1.423 6.593 -4.405 1.00 0.00 C ATOM 617 CG GLU A 606 1.290 5.805 -5.698 1.00 0.00 C ATOM 618 CD GLU A 606 0.917 6.680 -6.879 1.00 0.00 C ATOM 619 OE1 GLU A 606 0.221 7.695 -6.669 1.00 0.00 O ATOM 620 OE2 GLU A 606 1.322 6.350 -8.013 1.00 0.00 O ATOM 0 H GLU A 606 -0.137 5.948 -2.609 1.00 0.00 H new ATOM 0 HA GLU A 606 2.246 4.786 -3.569 1.00 0.00 H new ATOM 0 HB2 GLU A 606 0.466 7.061 -4.174 1.00 0.00 H new ATOM 0 HB3 GLU A 606 2.144 7.397 -4.552 1.00 0.00 H new ATOM 0 HG2 GLU A 606 2.232 5.299 -5.909 1.00 0.00 H new ATOM 0 HG3 GLU A 606 0.533 5.031 -5.571 1.00 0.00 H new ATOM 627 N LYS A 607 2.622 7.350 -1.552 1.00 0.00 N ATOM 628 CA LYS A 607 3.610 8.092 -0.773 1.00 0.00 C ATOM 629 C LYS A 607 3.946 7.370 0.530 1.00 0.00 C ATOM 630 O LYS A 607 5.082 7.414 1.003 1.00 0.00 O ATOM 631 CB LYS A 607 3.100 9.503 -0.471 1.00 0.00 C ATOM 632 CG LYS A 607 1.674 9.536 0.052 1.00 0.00 C ATOM 633 CD LYS A 607 0.675 9.812 -1.062 1.00 0.00 C ATOM 634 CE LYS A 607 -0.296 10.917 -0.680 1.00 0.00 C ATOM 635 NZ LYS A 607 0.376 12.244 -0.602 1.00 0.00 N ATOM 0 H LYS A 607 1.653 7.588 -1.342 1.00 0.00 H new ATOM 0 HA LYS A 607 4.520 8.160 -1.369 1.00 0.00 H new ATOM 0 HB2 LYS A 607 3.758 9.969 0.263 1.00 0.00 H new ATOM 0 HB3 LYS A 607 3.159 10.104 -1.379 1.00 0.00 H new ATOM 0 HG2 LYS A 607 1.437 8.583 0.526 1.00 0.00 H new ATOM 0 HG3 LYS A 607 1.585 10.305 0.820 1.00 0.00 H new ATOM 0 HD2 LYS A 607 1.209 10.094 -1.969 1.00 0.00 H new ATOM 0 HD3 LYS A 607 0.120 8.901 -1.288 1.00 0.00 H new ATOM 0 HE2 LYS A 607 -1.102 10.961 -1.412 1.00 0.00 H new ATOM 0 HE3 LYS A 607 -0.751 10.684 0.282 1.00 0.00 H new ATOM 0 HZ1 LYS A 607 -0.341 12.997 -0.610 1.00 0.00 H new ATOM 0 HZ2 LYS A 607 0.929 12.302 0.277 1.00 0.00 H new ATOM 0 HZ3 LYS A 607 1.010 12.361 -1.418 1.00 0.00 H new ATOM 649 N CYS A 608 2.951 6.710 1.107 1.00 0.00 N ATOM 650 CA CYS A 608 3.146 5.985 2.357 1.00 0.00 C ATOM 651 C CYS A 608 4.158 4.855 2.189 1.00 0.00 C ATOM 652 O CYS A 608 4.721 4.368 3.169 1.00 0.00 O ATOM 653 CB CYS A 608 1.815 5.434 2.864 1.00 0.00 C ATOM 654 SG CYS A 608 0.853 6.625 3.824 1.00 0.00 S ATOM 0 H CYS A 608 2.004 6.661 0.732 1.00 0.00 H new ATOM 0 HA CYS A 608 3.542 6.685 3.093 1.00 0.00 H new ATOM 0 HB2 CYS A 608 1.221 5.103 2.012 1.00 0.00 H new ATOM 0 HB3 CYS A 608 2.007 4.555 3.479 1.00 0.00 H new ATOM 0 HG CYS A 608 0.839 6.265 5.073 1.00 0.00 H new ATOM 659 N GLN A 609 4.393 4.444 0.944 1.00 0.00 N ATOM 660 CA GLN A 609 5.347 3.375 0.665 1.00 0.00 C ATOM 661 C GLN A 609 6.710 3.700 1.268 1.00 0.00 C ATOM 662 O GLN A 609 7.431 2.811 1.720 1.00 0.00 O ATOM 663 CB GLN A 609 5.476 3.155 -0.847 1.00 0.00 C ATOM 664 CG GLN A 609 6.254 4.248 -1.563 1.00 0.00 C ATOM 665 CD GLN A 609 6.443 3.958 -3.040 1.00 0.00 C ATOM 666 OE1 GLN A 609 7.510 3.515 -3.466 1.00 0.00 O ATOM 667 NE2 GLN A 609 5.406 4.209 -3.830 1.00 0.00 N ATOM 0 H GLN A 609 3.938 4.833 0.118 1.00 0.00 H new ATOM 0 HA GLN A 609 4.976 2.458 1.122 1.00 0.00 H new ATOM 0 HB2 GLN A 609 5.966 2.198 -1.025 1.00 0.00 H new ATOM 0 HB3 GLN A 609 4.478 3.088 -1.281 1.00 0.00 H new ATOM 0 HG2 GLN A 609 5.730 5.197 -1.447 1.00 0.00 H new ATOM 0 HG3 GLN A 609 7.230 4.363 -1.091 1.00 0.00 H new ATOM 0 HE21 GLN A 609 4.540 4.576 -3.434 1.00 0.00 H new ATOM 0 HE22 GLN A 609 5.475 4.035 -4.833 1.00 0.00 H new ATOM 676 N ASP A 610 7.049 4.985 1.278 1.00 0.00 N ATOM 677 CA ASP A 610 8.316 5.436 1.834 1.00 0.00 C ATOM 678 C ASP A 610 8.162 5.755 3.317 1.00 0.00 C ATOM 679 O ASP A 610 9.072 5.518 4.113 1.00 0.00 O ATOM 680 CB ASP A 610 8.820 6.670 1.081 1.00 0.00 C ATOM 681 CG ASP A 610 10.295 6.579 0.745 1.00 0.00 C ATOM 682 OD1 ASP A 610 10.733 5.506 0.278 1.00 0.00 O ATOM 683 OD2 ASP A 610 11.014 7.581 0.948 1.00 0.00 O ATOM 0 H ASP A 610 6.462 5.732 0.906 1.00 0.00 H new ATOM 0 HA ASP A 610 9.046 4.634 1.722 1.00 0.00 H new ATOM 0 HB2 ASP A 610 8.247 6.790 0.161 1.00 0.00 H new ATOM 0 HB3 ASP A 610 8.642 7.559 1.686 1.00 0.00 H new ATOM 688 N LEU A 611 7.001 6.290 3.682 1.00 0.00 N ATOM 689 CA LEU A 611 6.722 6.638 5.071 1.00 0.00 C ATOM 690 C LEU A 611 6.605 5.384 5.932 1.00 0.00 C ATOM 691 O LEU A 611 6.913 5.406 7.124 1.00 0.00 O ATOM 692 CB LEU A 611 5.434 7.457 5.166 1.00 0.00 C ATOM 693 CG LEU A 611 5.443 8.767 4.379 1.00 0.00 C ATOM 694 CD1 LEU A 611 4.041 9.114 3.903 1.00 0.00 C ATOM 695 CD2 LEU A 611 6.014 9.894 5.228 1.00 0.00 C ATOM 0 H LEU A 611 6.238 6.492 3.035 1.00 0.00 H new ATOM 0 HA LEU A 611 7.553 7.237 5.443 1.00 0.00 H new ATOM 0 HB2 LEU A 611 4.605 6.844 4.813 1.00 0.00 H new ATOM 0 HB3 LEU A 611 5.241 7.682 6.215 1.00 0.00 H new ATOM 0 HG LEU A 611 6.080 8.639 3.504 1.00 0.00 H new ATOM 0 HD11 LEU A 611 4.068 10.050 3.345 1.00 0.00 H new ATOM 0 HD12 LEU A 611 3.668 8.318 3.259 1.00 0.00 H new ATOM 0 HD13 LEU A 611 3.381 9.224 4.764 1.00 0.00 H new ATOM 0 HD21 LEU A 611 6.013 10.820 4.652 1.00 0.00 H new ATOM 0 HD22 LEU A 611 5.403 10.022 6.122 1.00 0.00 H new ATOM 0 HD23 LEU A 611 7.035 9.649 5.519 1.00 0.00 H new