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 568 ASN : amide:sc= 0 X(o=-1.1,f=-1.1) USER MOD Set 1.2: A 598 THR OG1 : rot 180:sc= -1.05 USER MOD Set 2.1: A 597 CYS SG : rot 63:sc= 1.22 USER MOD Set 2.2: A 600 CYS SG : rot 180:sc= 0 USER MOD Set 3.1: A 580 CYS SG : rot -168:sc= -1.04 USER MOD Set 3.2: A 583 CYS SG : rot -102:sc= 0.597 USER MOD Set 3.3: A 605 HIS : no HE2:sc= -2.84 K(o=-1.1,f=-3.4!) USER MOD Set 3.4: A 608 CYS SG : rot -65:sc= 2.16 USER MOD Set 4.1: A 575 THR OG1 : rot 180:sc= 0.00155 USER MOD Set 4.2: A 576 THR OG1 : rot 180:sc= 0 USER MOD Single : A 573 THR OG1 : rot 180:sc= 0 USER MOD Single : A 578 THR OG1 : rot 68:sc= 0.307 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= -0.462 X(o=-0.46,f=-0.83) USER MOD Single : A 595 MET CE :methyl -169:sc= -7.14! (180deg=-7.57!) USER MOD Single : A 603 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 604 CYS SG : rot -99:sc= -1.81 USER MOD Single : A 607 LYS NZ :NH3+ 137:sc= -0.269 (180deg=-0.464) USER MOD Single : A 609 GLN : amide:sc= -0.286 K(o=-0.29,f=-0.94) USER MOD ----------------------------------------------------------------- ATOM 35 N ASN A 568 9.653 -4.729 -0.700 1.00 0.00 N ATOM 36 CA ASN A 568 9.640 -4.638 -2.154 1.00 0.00 C ATOM 37 C ASN A 568 8.297 -4.097 -2.629 1.00 0.00 C ATOM 38 O ASN A 568 7.555 -4.773 -3.343 1.00 0.00 O ATOM 39 CB ASN A 568 9.910 -6.009 -2.778 1.00 0.00 C ATOM 40 CG ASN A 568 10.765 -5.917 -4.027 1.00 0.00 C ATOM 41 OD1 ASN A 568 11.994 -5.915 -3.954 1.00 0.00 O ATOM 42 ND2 ASN A 568 10.117 -5.843 -5.183 1.00 0.00 N ATOM 0 HA ASN A 568 10.428 -3.955 -2.470 1.00 0.00 H new ATOM 0 HB2 ASN A 568 10.407 -6.646 -2.047 1.00 0.00 H new ATOM 0 HB3 ASN A 568 8.962 -6.486 -3.025 1.00 0.00 H new ATOM 0 HD21 ASN A 568 10.639 -5.781 -6.057 1.00 0.00 H new ATOM 0 HD22 ASN A 568 9.097 -5.848 -5.197 1.00 0.00 H new ATOM 49 N PHE A 569 7.988 -2.877 -2.210 1.00 0.00 N ATOM 50 CA PHE A 569 6.732 -2.236 -2.565 1.00 0.00 C ATOM 51 C PHE A 569 6.600 -2.050 -4.072 1.00 0.00 C ATOM 52 O PHE A 569 7.379 -1.324 -4.691 1.00 0.00 O ATOM 53 CB PHE A 569 6.621 -0.882 -1.862 1.00 0.00 C ATOM 54 CG PHE A 569 6.273 -0.990 -0.407 1.00 0.00 C ATOM 55 CD1 PHE A 569 5.145 -1.681 -0.003 1.00 0.00 C ATOM 56 CD2 PHE A 569 7.073 -0.396 0.554 1.00 0.00 C ATOM 57 CE1 PHE A 569 4.820 -1.779 1.336 1.00 0.00 C ATOM 58 CE2 PHE A 569 6.753 -0.489 1.895 1.00 0.00 C ATOM 59 CZ PHE A 569 5.624 -1.182 2.287 1.00 0.00 C ATOM 0 H PHE A 569 8.596 -2.309 -1.620 1.00 0.00 H new ATOM 0 HA PHE A 569 5.922 -2.887 -2.237 1.00 0.00 H new ATOM 0 HB2 PHE A 569 7.567 -0.351 -1.963 1.00 0.00 H new ATOM 0 HB3 PHE A 569 5.863 -0.281 -2.365 1.00 0.00 H new ATOM 0 HD1 PHE A 569 4.512 -2.149 -0.742 1.00 0.00 H new ATOM 0 HD2 PHE A 569 7.957 0.146 0.252 1.00 0.00 H new ATOM 0 HE1 PHE A 569 3.937 -2.322 1.639 1.00 0.00 H new ATOM 0 HE2 PHE A 569 7.384 -0.021 2.635 1.00 0.00 H new ATOM 0 HZ PHE A 569 5.371 -1.257 3.334 1.00 0.00 H new ATOM 69 N GLU A 570 5.596 -2.697 -4.651 1.00 0.00 N ATOM 70 CA GLU A 570 5.337 -2.592 -6.080 1.00 0.00 C ATOM 71 C GLU A 570 3.974 -1.953 -6.317 1.00 0.00 C ATOM 72 O GLU A 570 3.090 -2.028 -5.464 1.00 0.00 O ATOM 73 CB GLU A 570 5.400 -3.970 -6.747 1.00 0.00 C ATOM 74 CG GLU A 570 4.518 -5.015 -6.084 1.00 0.00 C ATOM 75 CD GLU A 570 3.043 -4.787 -6.349 1.00 0.00 C ATOM 76 OE1 GLU A 570 2.606 -5.003 -7.500 1.00 0.00 O ATOM 77 OE2 GLU A 570 2.324 -4.394 -5.407 1.00 0.00 O ATOM 0 H GLU A 570 4.946 -3.302 -4.150 1.00 0.00 H new ATOM 0 HA GLU A 570 6.107 -1.962 -6.525 1.00 0.00 H new ATOM 0 HB2 GLU A 570 5.106 -3.871 -7.792 1.00 0.00 H new ATOM 0 HB3 GLU A 570 6.432 -4.321 -6.738 1.00 0.00 H new ATOM 0 HG2 GLU A 570 4.799 -6.004 -6.445 1.00 0.00 H new ATOM 0 HG3 GLU A 570 4.696 -5.006 -5.009 1.00 0.00 H new ATOM 84 N VAL A 571 3.810 -1.315 -7.468 1.00 0.00 N ATOM 85 CA VAL A 571 2.551 -0.656 -7.793 1.00 0.00 C ATOM 86 C VAL A 571 1.403 -1.656 -7.866 1.00 0.00 C ATOM 87 O VAL A 571 1.284 -2.416 -8.827 1.00 0.00 O ATOM 88 CB VAL A 571 2.643 0.101 -9.132 1.00 0.00 C ATOM 89 CG1 VAL A 571 1.399 0.946 -9.354 1.00 0.00 C ATOM 90 CG2 VAL A 571 3.897 0.962 -9.172 1.00 0.00 C ATOM 0 H VAL A 571 4.528 -1.239 -8.189 1.00 0.00 H new ATOM 0 HA VAL A 571 2.354 0.056 -6.992 1.00 0.00 H new ATOM 0 HB VAL A 571 2.705 -0.629 -9.939 1.00 0.00 H new ATOM 0 HG11 VAL A 571 1.482 1.473 -10.304 1.00 0.00 H new ATOM 0 HG12 VAL A 571 0.520 0.302 -9.372 1.00 0.00 H new ATOM 0 HG13 VAL A 571 1.302 1.670 -8.545 1.00 0.00 H new ATOM 0 HG21 VAL A 571 3.946 1.489 -10.125 1.00 0.00 H new ATOM 0 HG22 VAL A 571 3.868 1.686 -8.358 1.00 0.00 H new ATOM 0 HG23 VAL A 571 4.777 0.328 -9.063 1.00 0.00 H new ATOM 100 N TRP A 572 0.556 -1.643 -6.841 1.00 0.00 N ATOM 101 CA TRP A 572 -0.593 -2.540 -6.781 1.00 0.00 C ATOM 102 C TRP A 572 -1.886 -1.739 -6.655 1.00 0.00 C ATOM 103 O TRP A 572 -2.006 -0.870 -5.791 1.00 0.00 O ATOM 104 CB TRP A 572 -0.450 -3.512 -5.599 1.00 0.00 C ATOM 105 CG TRP A 572 -1.761 -3.929 -4.994 1.00 0.00 C ATOM 106 CD1 TRP A 572 -2.516 -5.014 -5.337 1.00 0.00 C ATOM 107 CD2 TRP A 572 -2.473 -3.259 -3.947 1.00 0.00 C ATOM 108 NE1 TRP A 572 -3.654 -5.058 -4.568 1.00 0.00 N ATOM 109 CE2 TRP A 572 -3.651 -3.992 -3.707 1.00 0.00 C ATOM 110 CE3 TRP A 572 -2.230 -2.109 -3.188 1.00 0.00 C ATOM 111 CZ2 TRP A 572 -4.581 -3.612 -2.739 1.00 0.00 C ATOM 112 CZ3 TRP A 572 -3.154 -1.735 -2.230 1.00 0.00 C ATOM 113 CH2 TRP A 572 -4.316 -2.486 -2.014 1.00 0.00 C ATOM 0 H TRP A 572 0.644 -1.019 -6.039 1.00 0.00 H new ATOM 0 HA TRP A 572 -0.631 -3.118 -7.704 1.00 0.00 H new ATOM 0 HB2 TRP A 572 0.084 -4.401 -5.935 1.00 0.00 H new ATOM 0 HB3 TRP A 572 0.163 -3.044 -4.828 1.00 0.00 H new ATOM 0 HD1 TRP A 572 -2.257 -5.732 -6.101 1.00 0.00 H new ATOM 0 HE1 TRP A 572 -4.383 -5.769 -4.628 1.00 0.00 H new ATOM 0 HE3 TRP A 572 -1.336 -1.524 -3.348 1.00 0.00 H new ATOM 0 HZ2 TRP A 572 -5.479 -4.188 -2.569 1.00 0.00 H new ATOM 0 HZ3 TRP A 572 -2.977 -0.849 -1.638 1.00 0.00 H new ATOM 0 HH2 TRP A 572 -5.018 -2.168 -1.257 1.00 0.00 H new ATOM 124 N THR A 573 -2.854 -2.042 -7.512 1.00 0.00 N ATOM 125 CA THR A 573 -4.135 -1.352 -7.479 1.00 0.00 C ATOM 126 C THR A 573 -5.154 -2.151 -6.677 1.00 0.00 C ATOM 127 O THR A 573 -5.500 -3.276 -7.037 1.00 0.00 O ATOM 128 CB THR A 573 -4.657 -1.106 -8.895 1.00 0.00 C ATOM 129 OG1 THR A 573 -3.628 -0.605 -9.729 1.00 0.00 O ATOM 130 CG2 THR A 573 -5.808 -0.125 -8.943 1.00 0.00 C ATOM 0 H THR A 573 -2.776 -2.758 -8.235 1.00 0.00 H new ATOM 0 HA THR A 573 -3.985 -0.388 -6.993 1.00 0.00 H new ATOM 0 HB THR A 573 -5.011 -2.075 -9.247 1.00 0.00 H new ATOM 0 HG1 THR A 573 -3.981 -0.456 -10.631 1.00 0.00 H new ATOM 0 HG21 THR A 573 -6.132 0.006 -9.976 1.00 0.00 H new ATOM 0 HG22 THR A 573 -6.637 -0.508 -8.348 1.00 0.00 H new ATOM 0 HG23 THR A 573 -5.485 0.835 -8.540 1.00 0.00 H new ATOM 138 N ALA A 574 -5.627 -1.562 -5.586 1.00 0.00 N ATOM 139 CA ALA A 574 -6.603 -2.218 -4.727 1.00 0.00 C ATOM 140 C ALA A 574 -7.921 -2.439 -5.458 1.00 0.00 C ATOM 141 O ALA A 574 -8.638 -1.489 -5.767 1.00 0.00 O ATOM 142 CB ALA A 574 -6.826 -1.400 -3.462 1.00 0.00 C ATOM 0 H ALA A 574 -5.350 -0.631 -5.275 1.00 0.00 H new ATOM 0 HA ALA A 574 -6.207 -3.195 -4.450 1.00 0.00 H new ATOM 0 HB1 ALA A 574 -7.558 -1.902 -2.829 1.00 0.00 H new ATOM 0 HB2 ALA A 574 -5.885 -1.302 -2.921 1.00 0.00 H new ATOM 0 HB3 ALA A 574 -7.195 -0.410 -3.729 1.00 0.00 H new ATOM 148 N THR A 575 -8.242 -3.699 -5.726 1.00 0.00 N ATOM 149 CA THR A 575 -9.486 -4.034 -6.408 1.00 0.00 C ATOM 150 C THR A 575 -10.672 -3.816 -5.475 1.00 0.00 C ATOM 151 O THR A 575 -11.798 -3.593 -5.919 1.00 0.00 O ATOM 152 CB THR A 575 -9.453 -5.483 -6.896 1.00 0.00 C ATOM 153 OG1 THR A 575 -9.053 -6.355 -5.853 1.00 0.00 O ATOM 154 CG2 THR A 575 -8.511 -5.698 -8.061 1.00 0.00 C ATOM 0 H THR A 575 -7.662 -4.502 -5.483 1.00 0.00 H new ATOM 0 HA THR A 575 -9.596 -3.380 -7.273 1.00 0.00 H new ATOM 0 HB THR A 575 -10.469 -5.702 -7.224 1.00 0.00 H new ATOM 0 HG1 THR A 575 -9.040 -7.277 -6.185 1.00 0.00 H new ATOM 0 HG21 THR A 575 -8.534 -6.746 -8.359 1.00 0.00 H new ATOM 0 HG22 THR A 575 -8.822 -5.075 -8.900 1.00 0.00 H new ATOM 0 HG23 THR A 575 -7.498 -5.428 -7.764 1.00 0.00 H new ATOM 162 N THR A 576 -10.401 -3.871 -4.172 1.00 0.00 N ATOM 163 CA THR A 576 -11.428 -3.669 -3.159 1.00 0.00 C ATOM 164 C THR A 576 -10.908 -2.739 -2.066 1.00 0.00 C ATOM 165 O THR A 576 -9.698 -2.556 -1.925 1.00 0.00 O ATOM 166 CB THR A 576 -11.846 -5.010 -2.552 1.00 0.00 C ATOM 167 OG1 THR A 576 -10.718 -5.838 -2.341 1.00 0.00 O ATOM 168 CG2 THR A 576 -12.824 -5.778 -3.414 1.00 0.00 C ATOM 0 H THR A 576 -9.472 -4.055 -3.794 1.00 0.00 H new ATOM 0 HA THR A 576 -12.299 -3.212 -3.629 1.00 0.00 H new ATOM 0 HB THR A 576 -12.335 -4.761 -1.610 1.00 0.00 H new ATOM 0 HG1 THR A 576 -11.006 -6.690 -1.951 1.00 0.00 H new ATOM 0 HG21 THR A 576 -13.079 -6.719 -2.926 1.00 0.00 H new ATOM 0 HG22 THR A 576 -13.728 -5.186 -3.555 1.00 0.00 H new ATOM 0 HG23 THR A 576 -12.371 -5.984 -4.384 1.00 0.00 H new ATOM 176 N PRO A 577 -11.809 -2.137 -1.272 1.00 0.00 N ATOM 177 CA PRO A 577 -11.425 -1.225 -0.192 1.00 0.00 C ATOM 178 C PRO A 577 -10.320 -1.808 0.687 1.00 0.00 C ATOM 179 O PRO A 577 -10.540 -2.772 1.421 1.00 0.00 O ATOM 180 CB PRO A 577 -12.720 -1.043 0.618 1.00 0.00 C ATOM 181 CG PRO A 577 -13.697 -2.027 0.057 1.00 0.00 C ATOM 182 CD PRO A 577 -13.264 -2.291 -1.355 1.00 0.00 C ATOM 0 HA PRO A 577 -11.023 -0.288 -0.578 1.00 0.00 H new ATOM 0 HB2 PRO A 577 -12.546 -1.226 1.678 1.00 0.00 H new ATOM 0 HB3 PRO A 577 -13.097 -0.024 0.528 1.00 0.00 H new ATOM 0 HG2 PRO A 577 -13.701 -2.947 0.641 1.00 0.00 H new ATOM 0 HG3 PRO A 577 -14.711 -1.627 0.085 1.00 0.00 H new ATOM 0 HD2 PRO A 577 -13.549 -3.289 -1.687 1.00 0.00 H new ATOM 0 HD3 PRO A 577 -13.708 -1.583 -2.055 1.00 0.00 H new ATOM 190 N THR A 578 -9.132 -1.217 0.606 1.00 0.00 N ATOM 191 CA THR A 578 -7.990 -1.678 1.393 1.00 0.00 C ATOM 192 C THR A 578 -7.345 -0.517 2.151 1.00 0.00 C ATOM 193 O THR A 578 -7.114 0.553 1.589 1.00 0.00 O ATOM 194 CB THR A 578 -6.962 -2.366 0.485 1.00 0.00 C ATOM 195 OG1 THR A 578 -7.493 -3.567 -0.047 1.00 0.00 O ATOM 196 CG2 THR A 578 -5.669 -2.716 1.192 1.00 0.00 C ATOM 0 H THR A 578 -8.934 -0.418 0.004 1.00 0.00 H new ATOM 0 HA THR A 578 -8.348 -2.401 2.126 1.00 0.00 H new ATOM 0 HB THR A 578 -6.743 -1.642 -0.300 1.00 0.00 H new ATOM 0 HG1 THR A 578 -8.219 -3.356 -0.670 1.00 0.00 H new ATOM 0 HG21 THR A 578 -4.990 -3.199 0.490 1.00 0.00 H new ATOM 0 HG22 THR A 578 -5.207 -1.807 1.577 1.00 0.00 H new ATOM 0 HG23 THR A 578 -5.879 -3.394 2.019 1.00 0.00 H new ATOM 204 N TYR A 579 -7.062 -0.739 3.433 1.00 0.00 N ATOM 205 CA TYR A 579 -6.450 0.284 4.278 1.00 0.00 C ATOM 206 C TYR A 579 -4.929 0.278 4.141 1.00 0.00 C ATOM 207 O TYR A 579 -4.332 -0.733 3.773 1.00 0.00 O ATOM 208 CB TYR A 579 -6.834 0.059 5.743 1.00 0.00 C ATOM 209 CG TYR A 579 -8.150 0.695 6.123 1.00 0.00 C ATOM 210 CD1 TYR A 579 -9.252 0.601 5.285 1.00 0.00 C ATOM 211 CD2 TYR A 579 -8.290 1.390 7.317 1.00 0.00 C ATOM 212 CE1 TYR A 579 -10.458 1.183 5.625 1.00 0.00 C ATOM 213 CE2 TYR A 579 -9.493 1.975 7.666 1.00 0.00 C ATOM 214 CZ TYR A 579 -10.574 1.868 6.816 1.00 0.00 C ATOM 215 OH TYR A 579 -11.773 2.449 7.158 1.00 0.00 O ATOM 0 H TYR A 579 -7.247 -1.621 3.910 1.00 0.00 H new ATOM 0 HA TYR A 579 -6.822 1.254 3.949 1.00 0.00 H new ATOM 0 HB2 TYR A 579 -6.888 -1.012 5.936 1.00 0.00 H new ATOM 0 HB3 TYR A 579 -6.047 0.459 6.383 1.00 0.00 H new ATOM 0 HD1 TYR A 579 -9.166 0.064 4.352 1.00 0.00 H new ATOM 0 HD2 TYR A 579 -7.445 1.475 7.984 1.00 0.00 H new ATOM 0 HE1 TYR A 579 -11.306 1.102 4.961 1.00 0.00 H new ATOM 0 HE2 TYR A 579 -9.586 2.512 8.598 1.00 0.00 H new ATOM 0 HH TYR A 579 -11.686 2.891 8.028 1.00 0.00 H new ATOM 225 N CYS A 580 -4.312 1.417 4.443 1.00 0.00 N ATOM 226 CA CYS A 580 -2.861 1.553 4.361 1.00 0.00 C ATOM 227 C CYS A 580 -2.197 1.074 5.647 1.00 0.00 C ATOM 228 O CYS A 580 -2.485 1.575 6.729 1.00 0.00 O ATOM 229 CB CYS A 580 -2.486 3.011 4.091 1.00 0.00 C ATOM 230 SG CYS A 580 -0.713 3.292 3.894 1.00 0.00 S ATOM 0 H CYS A 580 -4.796 2.262 4.748 1.00 0.00 H new ATOM 0 HA CYS A 580 -2.505 0.932 3.539 1.00 0.00 H new ATOM 0 HB2 CYS A 580 -2.998 3.346 3.189 1.00 0.00 H new ATOM 0 HB3 CYS A 580 -2.852 3.627 4.913 1.00 0.00 H new ATOM 0 HG CYS A 580 -0.471 4.569 3.916 1.00 0.00 H new ATOM 235 N TYR A 581 -1.304 0.101 5.519 1.00 0.00 N ATOM 236 CA TYR A 581 -0.596 -0.444 6.671 1.00 0.00 C ATOM 237 C TYR A 581 0.233 0.631 7.376 1.00 0.00 C ATOM 238 O TYR A 581 0.662 0.448 8.515 1.00 0.00 O ATOM 239 CB TYR A 581 0.313 -1.591 6.229 1.00 0.00 C ATOM 240 CG TYR A 581 0.218 -2.814 7.109 1.00 0.00 C ATOM 241 CD1 TYR A 581 -1.007 -3.420 7.351 1.00 0.00 C ATOM 242 CD2 TYR A 581 1.351 -3.360 7.696 1.00 0.00 C ATOM 243 CE1 TYR A 581 -1.100 -4.540 8.156 1.00 0.00 C ATOM 244 CE2 TYR A 581 1.266 -4.479 8.502 1.00 0.00 C ATOM 245 CZ TYR A 581 0.040 -5.066 8.729 1.00 0.00 C ATOM 246 OH TYR A 581 -0.049 -6.180 9.531 1.00 0.00 O ATOM 0 H TYR A 581 -1.052 -0.328 4.628 1.00 0.00 H new ATOM 0 HA TYR A 581 -1.339 -0.816 7.377 1.00 0.00 H new ATOM 0 HB2 TYR A 581 0.060 -1.870 5.206 1.00 0.00 H new ATOM 0 HB3 TYR A 581 1.345 -1.241 6.218 1.00 0.00 H new ATOM 0 HD1 TYR A 581 -1.901 -3.011 6.904 1.00 0.00 H new ATOM 0 HD2 TYR A 581 2.314 -2.903 7.520 1.00 0.00 H new ATOM 0 HE1 TYR A 581 -2.060 -5.001 8.336 1.00 0.00 H new ATOM 0 HE2 TYR A 581 2.157 -4.892 8.952 1.00 0.00 H new ATOM 0 HH TYR A 581 0.844 -6.423 9.854 1.00 0.00 H new ATOM 256 N GLU A 582 0.467 1.745 6.688 1.00 0.00 N ATOM 257 CA GLU A 582 1.259 2.838 7.247 1.00 0.00 C ATOM 258 C GLU A 582 0.417 3.770 8.117 1.00 0.00 C ATOM 259 O GLU A 582 0.726 3.979 9.291 1.00 0.00 O ATOM 260 CB GLU A 582 1.920 3.641 6.122 1.00 0.00 C ATOM 261 CG GLU A 582 2.938 4.657 6.615 1.00 0.00 C ATOM 262 CD GLU A 582 2.289 5.904 7.183 1.00 0.00 C ATOM 263 OE1 GLU A 582 2.009 6.837 6.401 1.00 0.00 O ATOM 264 OE2 GLU A 582 2.062 5.948 8.410 1.00 0.00 O ATOM 0 H GLU A 582 0.120 1.915 5.744 1.00 0.00 H new ATOM 0 HA GLU A 582 2.025 2.391 7.881 1.00 0.00 H new ATOM 0 HB2 GLU A 582 2.411 2.952 5.435 1.00 0.00 H new ATOM 0 HB3 GLU A 582 1.147 4.160 5.555 1.00 0.00 H new ATOM 0 HG2 GLU A 582 3.564 4.197 7.380 1.00 0.00 H new ATOM 0 HG3 GLU A 582 3.595 4.937 5.791 1.00 0.00 H new ATOM 271 N CYS A 583 -0.635 4.343 7.537 1.00 0.00 N ATOM 272 CA CYS A 583 -1.498 5.268 8.271 1.00 0.00 C ATOM 273 C CYS A 583 -2.901 4.699 8.478 1.00 0.00 C ATOM 274 O CYS A 583 -3.821 5.428 8.848 1.00 0.00 O ATOM 275 CB CYS A 583 -1.588 6.601 7.526 1.00 0.00 C ATOM 276 SG CYS A 583 -2.233 6.464 5.843 1.00 0.00 S ATOM 0 H CYS A 583 -0.910 4.185 6.568 1.00 0.00 H new ATOM 0 HA CYS A 583 -1.052 5.422 9.254 1.00 0.00 H new ATOM 0 HB2 CYS A 583 -2.225 7.280 8.093 1.00 0.00 H new ATOM 0 HB3 CYS A 583 -0.596 7.051 7.488 1.00 0.00 H new ATOM 0 HG CYS A 583 -1.249 6.523 4.995 1.00 0.00 H new ATOM 281 N GLU A 584 -3.062 3.401 8.241 1.00 0.00 N ATOM 282 CA GLU A 584 -4.358 2.746 8.407 1.00 0.00 C ATOM 283 C GLU A 584 -5.473 3.554 7.743 1.00 0.00 C ATOM 284 O GLU A 584 -6.491 3.854 8.368 1.00 0.00 O ATOM 285 CB GLU A 584 -4.667 2.553 9.893 1.00 0.00 C ATOM 286 CG GLU A 584 -3.716 1.595 10.592 1.00 0.00 C ATOM 287 CD GLU A 584 -4.410 0.341 11.088 1.00 0.00 C ATOM 288 OE1 GLU A 584 -5.618 0.413 11.394 1.00 0.00 O ATOM 289 OE2 GLU A 584 -3.744 -0.713 11.170 1.00 0.00 O ATOM 0 H GLU A 584 -2.313 2.781 7.934 1.00 0.00 H new ATOM 0 HA GLU A 584 -4.307 1.771 7.922 1.00 0.00 H new ATOM 0 HB2 GLU A 584 -4.627 3.521 10.393 1.00 0.00 H new ATOM 0 HB3 GLU A 584 -5.686 2.182 9.999 1.00 0.00 H new ATOM 0 HG2 GLU A 584 -2.917 1.316 9.905 1.00 0.00 H new ATOM 0 HG3 GLU A 584 -3.248 2.104 11.435 1.00 0.00 H new ATOM 296 N GLY A 585 -5.272 3.907 6.477 1.00 0.00 N ATOM 297 CA GLY A 585 -6.268 4.682 5.761 1.00 0.00 C ATOM 298 C GLY A 585 -6.702 4.032 4.463 1.00 0.00 C ATOM 299 O GLY A 585 -5.876 3.713 3.608 1.00 0.00 O ATOM 0 H GLY A 585 -4.440 3.671 5.936 1.00 0.00 H new ATOM 0 HA2 GLY A 585 -7.140 4.822 6.400 1.00 0.00 H new ATOM 0 HA3 GLY A 585 -5.866 5.673 5.548 1.00 0.00 H new ATOM 303 N LEU A 586 -8.011 3.843 4.315 1.00 0.00 N ATOM 304 CA LEU A 586 -8.582 3.238 3.115 1.00 0.00 C ATOM 305 C LEU A 586 -7.980 3.849 1.851 1.00 0.00 C ATOM 306 O LEU A 586 -7.848 5.068 1.742 1.00 0.00 O ATOM 307 CB LEU A 586 -10.098 3.430 3.112 1.00 0.00 C ATOM 308 CG LEU A 586 -10.839 2.673 2.014 1.00 0.00 C ATOM 309 CD1 LEU A 586 -10.958 1.200 2.366 1.00 0.00 C ATOM 310 CD2 LEU A 586 -12.215 3.282 1.784 1.00 0.00 C ATOM 0 H LEU A 586 -8.702 4.103 5.019 1.00 0.00 H new ATOM 0 HA LEU A 586 -8.348 2.174 3.124 1.00 0.00 H new ATOM 0 HB2 LEU A 586 -10.491 3.116 4.079 1.00 0.00 H new ATOM 0 HB3 LEU A 586 -10.315 4.493 3.010 1.00 0.00 H new ATOM 0 HG LEU A 586 -10.266 2.758 1.091 1.00 0.00 H new ATOM 0 HD11 LEU A 586 -11.489 0.678 1.571 1.00 0.00 H new ATOM 0 HD12 LEU A 586 -9.962 0.771 2.479 1.00 0.00 H new ATOM 0 HD13 LEU A 586 -11.508 1.093 3.301 1.00 0.00 H new ATOM 0 HD21 LEU A 586 -12.730 2.730 0.998 1.00 0.00 H new ATOM 0 HD22 LEU A 586 -12.795 3.228 2.705 1.00 0.00 H new ATOM 0 HD23 LEU A 586 -12.106 4.324 1.484 1.00 0.00 H new ATOM 322 N LEU A 587 -7.617 2.994 0.900 1.00 0.00 N ATOM 323 CA LEU A 587 -7.028 3.450 -0.355 1.00 0.00 C ATOM 324 C LEU A 587 -8.095 3.603 -1.434 1.00 0.00 C ATOM 325 O LEU A 587 -7.864 3.281 -2.599 1.00 0.00 O ATOM 326 CB LEU A 587 -5.951 2.469 -0.824 1.00 0.00 C ATOM 327 CG LEU A 587 -4.652 2.495 -0.015 1.00 0.00 C ATOM 328 CD1 LEU A 587 -4.568 1.284 0.903 1.00 0.00 C ATOM 329 CD2 LEU A 587 -3.446 2.545 -0.941 1.00 0.00 C ATOM 0 H LEU A 587 -7.720 1.982 0.974 1.00 0.00 H new ATOM 0 HA LEU A 587 -6.572 4.424 -0.179 1.00 0.00 H new ATOM 0 HB2 LEU A 587 -6.361 1.460 -0.791 1.00 0.00 H new ATOM 0 HB3 LEU A 587 -5.716 2.683 -1.867 1.00 0.00 H new ATOM 0 HG LEU A 587 -4.651 3.394 0.601 1.00 0.00 H new ATOM 0 HD11 LEU A 587 -3.638 1.321 1.470 1.00 0.00 H new ATOM 0 HD12 LEU A 587 -5.413 1.290 1.592 1.00 0.00 H new ATOM 0 HD13 LEU A 587 -4.594 0.372 0.306 1.00 0.00 H new ATOM 0 HD21 LEU A 587 -2.532 2.563 -0.347 1.00 0.00 H new ATOM 0 HD22 LEU A 587 -3.444 1.665 -1.584 1.00 0.00 H new ATOM 0 HD23 LEU A 587 -3.497 3.443 -1.556 1.00 0.00 H new ATOM 341 N TRP A 588 -9.262 4.098 -1.036 1.00 0.00 N ATOM 342 CA TRP A 588 -10.368 4.293 -1.965 1.00 0.00 C ATOM 343 C TRP A 588 -10.579 5.774 -2.258 1.00 0.00 C ATOM 344 O TRP A 588 -11.701 6.217 -2.505 1.00 0.00 O ATOM 345 CB TRP A 588 -11.650 3.679 -1.396 1.00 0.00 C ATOM 346 CG TRP A 588 -12.321 2.728 -2.338 1.00 0.00 C ATOM 347 CD1 TRP A 588 -13.660 2.604 -2.567 1.00 0.00 C ATOM 348 CD2 TRP A 588 -11.679 1.765 -3.176 1.00 0.00 C ATOM 349 NE1 TRP A 588 -13.889 1.625 -3.504 1.00 0.00 N ATOM 350 CE2 TRP A 588 -12.687 1.095 -3.893 1.00 0.00 C ATOM 351 CE3 TRP A 588 -10.348 1.407 -3.391 1.00 0.00 C ATOM 352 CZ2 TRP A 588 -12.402 0.088 -4.811 1.00 0.00 C ATOM 353 CZ3 TRP A 588 -10.065 0.410 -4.300 1.00 0.00 C ATOM 354 CH2 TRP A 588 -11.087 -0.240 -5.002 1.00 0.00 C ATOM 0 H TRP A 588 -9.466 4.372 -0.075 1.00 0.00 H new ATOM 0 HA TRP A 588 -10.119 3.793 -2.901 1.00 0.00 H new ATOM 0 HB2 TRP A 588 -11.414 3.155 -0.470 1.00 0.00 H new ATOM 0 HB3 TRP A 588 -12.346 4.479 -1.142 1.00 0.00 H new ATOM 0 HD1 TRP A 588 -14.428 3.189 -2.083 1.00 0.00 H new ATOM 0 HE1 TRP A 588 -14.804 1.340 -3.853 1.00 0.00 H new ATOM 0 HE3 TRP A 588 -9.553 1.903 -2.854 1.00 0.00 H new ATOM 0 HZ2 TRP A 588 -13.189 -0.416 -5.352 1.00 0.00 H new ATOM 0 HZ3 TRP A 588 -9.038 0.126 -4.473 1.00 0.00 H new ATOM 0 HH2 TRP A 588 -10.833 -1.016 -5.709 1.00 0.00 H new ATOM 401 N ARG A 592 -7.953 4.206 -6.699 1.00 0.00 N ATOM 402 CA ARG A 592 -7.842 2.959 -5.949 1.00 0.00 C ATOM 403 C ARG A 592 -6.404 2.438 -5.950 1.00 0.00 C ATOM 404 O ARG A 592 -6.011 1.675 -5.069 1.00 0.00 O ATOM 405 CB ARG A 592 -8.778 1.900 -6.534 1.00 0.00 C ATOM 406 CG ARG A 592 -8.821 1.895 -8.055 1.00 0.00 C ATOM 407 CD ARG A 592 -9.049 0.495 -8.601 1.00 0.00 C ATOM 408 NE ARG A 592 -10.466 0.140 -8.624 1.00 0.00 N ATOM 409 CZ ARG A 592 -10.974 -0.837 -9.373 1.00 0.00 C ATOM 410 NH1 ARG A 592 -10.186 -1.557 -10.160 1.00 0.00 N ATOM 411 NH2 ARG A 592 -12.275 -1.093 -9.334 1.00 0.00 N ATOM 0 HA ARG A 592 -8.132 3.164 -4.918 1.00 0.00 H new ATOM 0 HB2 ARG A 592 -8.463 0.917 -6.185 1.00 0.00 H new ATOM 0 HB3 ARG A 592 -9.785 2.066 -6.151 1.00 0.00 H new ATOM 0 HG2 ARG A 592 -9.617 2.555 -8.400 1.00 0.00 H new ATOM 0 HG3 ARG A 592 -7.885 2.292 -8.448 1.00 0.00 H new ATOM 0 HD2 ARG A 592 -8.642 0.429 -9.610 1.00 0.00 H new ATOM 0 HD3 ARG A 592 -8.505 -0.225 -7.990 1.00 0.00 H new ATOM 0 HE ARG A 592 -11.104 0.672 -8.032 1.00 0.00 H new ATOM 0 HH11 ARG A 592 -9.185 -1.364 -10.194 1.00 0.00 H new ATOM 0 HH12 ARG A 592 -10.581 -2.304 -10.731 1.00 0.00 H new ATOM 0 HH21 ARG A 592 -12.885 -0.542 -8.731 1.00 0.00 H new ATOM 0 HH22 ARG A 592 -12.665 -1.841 -9.907 1.00 0.00 H new ATOM 425 N GLN A 593 -5.623 2.856 -6.947 1.00 0.00 N ATOM 426 CA GLN A 593 -4.229 2.434 -7.068 1.00 0.00 C ATOM 427 C GLN A 593 -3.500 2.529 -5.729 1.00 0.00 C ATOM 428 O GLN A 593 -3.826 3.371 -4.892 1.00 0.00 O ATOM 429 CB GLN A 593 -3.509 3.288 -8.112 1.00 0.00 C ATOM 430 CG GLN A 593 -2.259 2.633 -8.676 1.00 0.00 C ATOM 431 CD GLN A 593 -2.152 2.778 -10.181 1.00 0.00 C ATOM 432 OE1 GLN A 593 -2.695 3.716 -10.766 1.00 0.00 O ATOM 433 NE2 GLN A 593 -1.449 1.848 -10.817 1.00 0.00 N ATOM 0 H GLN A 593 -5.935 3.488 -7.684 1.00 0.00 H new ATOM 0 HA GLN A 593 -4.223 1.391 -7.385 1.00 0.00 H new ATOM 0 HB2 GLN A 593 -4.197 3.504 -8.930 1.00 0.00 H new ATOM 0 HB3 GLN A 593 -3.238 4.244 -7.663 1.00 0.00 H new ATOM 0 HG2 GLN A 593 -1.379 3.076 -8.209 1.00 0.00 H new ATOM 0 HG3 GLN A 593 -2.259 1.574 -8.416 1.00 0.00 H new ATOM 0 HE21 GLN A 593 -1.016 1.088 -10.292 1.00 0.00 H new ATOM 0 HE22 GLN A 593 -1.342 1.894 -11.830 1.00 0.00 H new ATOM 442 N GLY A 594 -2.513 1.658 -5.535 1.00 0.00 N ATOM 443 CA GLY A 594 -1.752 1.659 -4.298 1.00 0.00 C ATOM 444 C GLY A 594 -0.425 0.939 -4.430 1.00 0.00 C ATOM 445 O GLY A 594 -0.005 0.588 -5.532 1.00 0.00 O ATOM 0 H GLY A 594 -2.227 0.952 -6.213 1.00 0.00 H new ATOM 0 HA2 GLY A 594 -1.573 2.688 -3.986 1.00 0.00 H new ATOM 0 HA3 GLY A 594 -2.341 1.186 -3.513 1.00 0.00 H new ATOM 449 N MET A 595 0.231 0.716 -3.298 1.00 0.00 N ATOM 450 CA MET A 595 1.517 0.032 -3.274 1.00 0.00 C ATOM 451 C MET A 595 1.448 -1.195 -2.370 1.00 0.00 C ATOM 452 O MET A 595 0.749 -1.187 -1.359 1.00 0.00 O ATOM 453 CB MET A 595 2.609 0.982 -2.779 1.00 0.00 C ATOM 454 CG MET A 595 2.950 2.083 -3.769 1.00 0.00 C ATOM 455 SD MET A 595 3.778 1.456 -5.242 1.00 0.00 S ATOM 456 CE MET A 595 5.078 0.474 -4.502 1.00 0.00 C ATOM 0 H MET A 595 -0.109 1.001 -2.380 1.00 0.00 H new ATOM 0 HA MET A 595 1.758 -0.290 -4.287 1.00 0.00 H new ATOM 0 HB2 MET A 595 2.288 1.435 -1.841 1.00 0.00 H new ATOM 0 HB3 MET A 595 3.509 0.407 -2.563 1.00 0.00 H new ATOM 0 HG2 MET A 595 2.036 2.599 -4.062 1.00 0.00 H new ATOM 0 HG3 MET A 595 3.590 2.819 -3.282 1.00 0.00 H new ATOM 0 HE1 MET A 595 5.793 0.179 -5.270 1.00 0.00 H new ATOM 0 HE2 MET A 595 5.588 1.061 -3.738 1.00 0.00 H new ATOM 0 HE3 MET A 595 4.646 -0.417 -4.046 1.00 0.00 H new ATOM 466 N ARG A 596 2.166 -2.250 -2.736 1.00 0.00 N ATOM 467 CA ARG A 596 2.167 -3.475 -1.946 1.00 0.00 C ATOM 468 C ARG A 596 3.524 -4.168 -2.009 1.00 0.00 C ATOM 469 O ARG A 596 4.167 -4.201 -3.056 1.00 0.00 O ATOM 470 CB ARG A 596 1.064 -4.416 -2.443 1.00 0.00 C ATOM 471 CG ARG A 596 1.137 -5.830 -1.880 1.00 0.00 C ATOM 472 CD ARG A 596 0.682 -6.852 -2.907 1.00 0.00 C ATOM 473 NE ARG A 596 0.714 -8.214 -2.379 1.00 0.00 N ATOM 474 CZ ARG A 596 0.040 -9.231 -2.911 1.00 0.00 C ATOM 475 NH1 ARG A 596 -0.717 -9.047 -3.986 1.00 0.00 N ATOM 476 NH2 ARG A 596 0.123 -10.438 -2.366 1.00 0.00 N ATOM 0 H ARG A 596 2.752 -2.282 -3.570 1.00 0.00 H new ATOM 0 HA ARG A 596 1.973 -3.214 -0.906 1.00 0.00 H new ATOM 0 HB2 ARG A 596 0.095 -3.987 -2.187 1.00 0.00 H new ATOM 0 HB3 ARG A 596 1.112 -4.469 -3.531 1.00 0.00 H new ATOM 0 HG2 ARG A 596 2.159 -6.050 -1.572 1.00 0.00 H new ATOM 0 HG3 ARG A 596 0.513 -5.903 -0.989 1.00 0.00 H new ATOM 0 HD2 ARG A 596 -0.331 -6.613 -3.231 1.00 0.00 H new ATOM 0 HD3 ARG A 596 1.322 -6.790 -3.787 1.00 0.00 H new ATOM 0 HE ARG A 596 1.286 -8.396 -1.555 1.00 0.00 H new ATOM 0 HH11 ARG A 596 -0.785 -8.122 -4.410 1.00 0.00 H new ATOM 0 HH12 ARG A 596 -1.231 -9.831 -4.388 1.00 0.00 H new ATOM 0 HH21 ARG A 596 0.703 -10.586 -1.540 1.00 0.00 H new ATOM 0 HH22 ARG A 596 -0.393 -11.218 -2.773 1.00 0.00 H new ATOM 490 N CYS A 597 3.945 -4.730 -0.881 1.00 0.00 N ATOM 491 CA CYS A 597 5.219 -5.435 -0.811 1.00 0.00 C ATOM 492 C CYS A 597 5.092 -6.826 -1.426 1.00 0.00 C ATOM 493 O CYS A 597 4.060 -7.484 -1.288 1.00 0.00 O ATOM 494 CB CYS A 597 5.686 -5.545 0.642 1.00 0.00 C ATOM 495 SG CYS A 597 7.261 -6.410 0.850 1.00 0.00 S ATOM 0 H CYS A 597 3.424 -4.711 -0.005 1.00 0.00 H new ATOM 0 HA CYS A 597 5.959 -4.868 -1.377 1.00 0.00 H new ATOM 0 HB2 CYS A 597 5.777 -4.542 1.060 1.00 0.00 H new ATOM 0 HB3 CYS A 597 4.921 -6.063 1.220 1.00 0.00 H new ATOM 0 HG CYS A 597 8.201 -5.752 0.240 1.00 0.00 H new ATOM 500 N THR A 598 6.145 -7.269 -2.104 1.00 0.00 N ATOM 501 CA THR A 598 6.148 -8.584 -2.736 1.00 0.00 C ATOM 502 C THR A 598 6.876 -9.597 -1.862 1.00 0.00 C ATOM 503 O THR A 598 7.495 -10.535 -2.363 1.00 0.00 O ATOM 504 CB THR A 598 6.808 -8.512 -4.114 1.00 0.00 C ATOM 505 OG1 THR A 598 8.209 -8.343 -3.991 1.00 0.00 O ATOM 506 CG2 THR A 598 6.283 -7.381 -4.972 1.00 0.00 C ATOM 0 H THR A 598 7.007 -6.738 -2.230 1.00 0.00 H new ATOM 0 HA THR A 598 5.114 -8.907 -2.857 1.00 0.00 H new ATOM 0 HB THR A 598 6.565 -9.457 -4.599 1.00 0.00 H new ATOM 0 HG1 THR A 598 8.613 -8.301 -4.883 1.00 0.00 H new ATOM 0 HG21 THR A 598 6.793 -7.388 -5.935 1.00 0.00 H new ATOM 0 HG22 THR A 598 5.212 -7.510 -5.128 1.00 0.00 H new ATOM 0 HG23 THR A 598 6.465 -6.430 -4.472 1.00 0.00 H new ATOM 514 N GLU A 599 6.799 -9.395 -0.552 1.00 0.00 N ATOM 515 CA GLU A 599 7.454 -10.284 0.401 1.00 0.00 C ATOM 516 C GLU A 599 6.569 -10.531 1.619 1.00 0.00 C ATOM 517 O GLU A 599 6.482 -11.655 2.114 1.00 0.00 O ATOM 518 CB GLU A 599 8.795 -9.694 0.849 1.00 0.00 C ATOM 519 CG GLU A 599 9.544 -8.964 -0.255 1.00 0.00 C ATOM 520 CD GLU A 599 10.219 -9.911 -1.228 1.00 0.00 C ATOM 521 OE1 GLU A 599 9.727 -11.049 -1.387 1.00 0.00 O ATOM 522 OE2 GLU A 599 11.239 -9.516 -1.830 1.00 0.00 O ATOM 0 H GLU A 599 6.289 -8.622 -0.125 1.00 0.00 H new ATOM 0 HA GLU A 599 7.630 -11.236 -0.099 1.00 0.00 H new ATOM 0 HB2 GLU A 599 8.620 -9.004 1.674 1.00 0.00 H new ATOM 0 HB3 GLU A 599 9.424 -10.497 1.233 1.00 0.00 H new ATOM 0 HG2 GLU A 599 8.849 -8.325 -0.799 1.00 0.00 H new ATOM 0 HG3 GLU A 599 10.295 -8.311 0.191 1.00 0.00 H new ATOM 529 N CYS A 600 5.917 -9.477 2.100 1.00 0.00 N ATOM 530 CA CYS A 600 5.045 -9.585 3.265 1.00 0.00 C ATOM 531 C CYS A 600 3.586 -9.365 2.878 1.00 0.00 C ATOM 532 O CYS A 600 2.676 -9.802 3.583 1.00 0.00 O ATOM 533 CB CYS A 600 5.457 -8.571 4.335 1.00 0.00 C ATOM 534 SG CYS A 600 7.244 -8.408 4.555 1.00 0.00 S ATOM 0 H CYS A 600 5.976 -8.540 1.702 1.00 0.00 H new ATOM 0 HA CYS A 600 5.148 -10.592 3.669 1.00 0.00 H new ATOM 0 HB2 CYS A 600 5.044 -7.597 4.074 1.00 0.00 H new ATOM 0 HB3 CYS A 600 5.010 -8.862 5.286 1.00 0.00 H new ATOM 0 HG CYS A 600 7.489 -7.527 5.479 1.00 0.00 H new ATOM 539 N GLY A 601 3.369 -8.682 1.760 1.00 0.00 N ATOM 540 CA GLY A 601 2.017 -8.412 1.309 1.00 0.00 C ATOM 541 C GLY A 601 1.462 -7.117 1.870 1.00 0.00 C ATOM 542 O GLY A 601 0.282 -6.813 1.694 1.00 0.00 O ATOM 0 H GLY A 601 4.104 -8.311 1.158 1.00 0.00 H new ATOM 0 HA2 GLY A 601 2.004 -8.367 0.220 1.00 0.00 H new ATOM 0 HA3 GLY A 601 1.369 -9.238 1.602 1.00 0.00 H new ATOM 546 N VAL A 602 2.313 -6.349 2.546 1.00 0.00 N ATOM 547 CA VAL A 602 1.898 -5.081 3.131 1.00 0.00 C ATOM 548 C VAL A 602 1.506 -4.085 2.045 1.00 0.00 C ATOM 549 O VAL A 602 2.302 -3.769 1.162 1.00 0.00 O ATOM 550 CB VAL A 602 3.015 -4.472 4.005 1.00 0.00 C ATOM 551 CG1 VAL A 602 4.278 -4.236 3.187 1.00 0.00 C ATOM 552 CG2 VAL A 602 2.541 -3.181 4.655 1.00 0.00 C ATOM 0 H VAL A 602 3.293 -6.584 2.701 1.00 0.00 H new ATOM 0 HA VAL A 602 1.033 -5.285 3.762 1.00 0.00 H new ATOM 0 HB VAL A 602 3.256 -5.184 4.795 1.00 0.00 H new ATOM 0 HG11 VAL A 602 5.050 -3.806 3.825 1.00 0.00 H new ATOM 0 HG12 VAL A 602 4.630 -5.184 2.779 1.00 0.00 H new ATOM 0 HG13 VAL A 602 4.059 -3.549 2.370 1.00 0.00 H new ATOM 0 HG21 VAL A 602 3.342 -2.766 5.267 1.00 0.00 H new ATOM 0 HG22 VAL A 602 2.267 -2.464 3.882 1.00 0.00 H new ATOM 0 HG23 VAL A 602 1.674 -3.387 5.283 1.00 0.00 H new ATOM 562 N LYS A 603 0.274 -3.593 2.111 1.00 0.00 N ATOM 563 CA LYS A 603 -0.211 -2.635 1.125 1.00 0.00 C ATOM 564 C LYS A 603 -0.282 -1.233 1.719 1.00 0.00 C ATOM 565 O LYS A 603 -0.678 -1.053 2.870 1.00 0.00 O ATOM 566 CB LYS A 603 -1.586 -3.047 0.599 1.00 0.00 C ATOM 567 CG LYS A 603 -1.733 -4.544 0.388 1.00 0.00 C ATOM 568 CD LYS A 603 -2.125 -4.878 -1.042 1.00 0.00 C ATOM 569 CE LYS A 603 -3.270 -5.879 -1.087 1.00 0.00 C ATOM 570 NZ LYS A 603 -2.810 -7.262 -0.790 1.00 0.00 N ATOM 0 H LYS A 603 -0.404 -3.840 2.832 1.00 0.00 H new ATOM 0 HA LYS A 603 0.495 -2.627 0.294 1.00 0.00 H new ATOM 0 HB2 LYS A 603 -2.350 -2.711 1.300 1.00 0.00 H new ATOM 0 HB3 LYS A 603 -1.773 -2.535 -0.345 1.00 0.00 H new ATOM 0 HG2 LYS A 603 -0.793 -5.039 0.632 1.00 0.00 H new ATOM 0 HG3 LYS A 603 -2.486 -4.935 1.072 1.00 0.00 H new ATOM 0 HD2 LYS A 603 -2.417 -3.966 -1.563 1.00 0.00 H new ATOM 0 HD3 LYS A 603 -1.263 -5.285 -1.571 1.00 0.00 H new ATOM 0 HE2 LYS A 603 -4.035 -5.588 -0.367 1.00 0.00 H new ATOM 0 HE3 LYS A 603 -3.735 -5.855 -2.073 1.00 0.00 H new ATOM 0 HZ1 LYS A 603 -3.620 -7.913 -0.831 1.00 0.00 H new ATOM 0 HZ2 LYS A 603 -2.099 -7.550 -1.492 1.00 0.00 H new ATOM 0 HZ3 LYS A 603 -2.390 -7.291 0.161 1.00 0.00 H new ATOM 584 N CYS A 604 0.108 -0.244 0.925 1.00 0.00 N ATOM 585 CA CYS A 604 0.095 1.146 1.366 1.00 0.00 C ATOM 586 C CYS A 604 -0.181 2.086 0.197 1.00 0.00 C ATOM 587 O CYS A 604 -0.311 1.649 -0.945 1.00 0.00 O ATOM 588 CB CYS A 604 1.428 1.510 2.025 1.00 0.00 C ATOM 589 SG CYS A 604 2.870 0.720 1.270 1.00 0.00 S ATOM 0 H CYS A 604 0.438 -0.379 -0.031 1.00 0.00 H new ATOM 0 HA CYS A 604 -0.705 1.259 2.097 1.00 0.00 H new ATOM 0 HB2 CYS A 604 1.557 2.592 1.984 1.00 0.00 H new ATOM 0 HB3 CYS A 604 1.387 1.234 3.079 1.00 0.00 H new ATOM 0 HG CYS A 604 3.213 -0.319 1.972 1.00 0.00 H new ATOM 595 N HIS A 605 -0.258 3.381 0.489 1.00 0.00 N ATOM 596 CA HIS A 605 -0.506 4.380 -0.540 1.00 0.00 C ATOM 597 C HIS A 605 0.751 4.596 -1.379 1.00 0.00 C ATOM 598 O HIS A 605 1.800 4.013 -1.099 1.00 0.00 O ATOM 599 CB HIS A 605 -0.955 5.699 0.096 1.00 0.00 C ATOM 600 CG HIS A 605 -2.370 5.673 0.595 1.00 0.00 C ATOM 601 ND1 HIS A 605 -2.701 5.528 1.928 1.00 0.00 N ATOM 602 CD2 HIS A 605 -3.547 5.774 -0.069 1.00 0.00 C ATOM 603 CE1 HIS A 605 -4.014 5.537 2.061 1.00 0.00 C ATOM 604 NE2 HIS A 605 -4.553 5.688 0.866 1.00 0.00 N ATOM 0 H HIS A 605 -0.152 3.761 1.430 1.00 0.00 H new ATOM 0 HA HIS A 605 -1.303 4.020 -1.191 1.00 0.00 H new ATOM 0 HB2 HIS A 605 -0.290 5.938 0.926 1.00 0.00 H new ATOM 0 HB3 HIS A 605 -0.851 6.500 -0.636 1.00 0.00 H new ATOM 0 HD1 HIS A 605 -2.033 5.429 2.693 1.00 0.00 H new ATOM 0 HD2 HIS A 605 -3.672 5.899 -1.134 1.00 0.00 H new ATOM 0 HE1 HIS A 605 -4.555 5.438 2.990 1.00 0.00 H new ATOM 612 N GLU A 606 0.642 5.423 -2.411 1.00 0.00 N ATOM 613 CA GLU A 606 1.773 5.698 -3.293 1.00 0.00 C ATOM 614 C GLU A 606 2.908 6.396 -2.544 1.00 0.00 C ATOM 615 O GLU A 606 4.082 6.128 -2.798 1.00 0.00 O ATOM 616 CB GLU A 606 1.323 6.553 -4.479 1.00 0.00 C ATOM 617 CG GLU A 606 1.728 5.982 -5.829 1.00 0.00 C ATOM 618 CD GLU A 606 2.718 6.865 -6.563 1.00 0.00 C ATOM 619 OE1 GLU A 606 3.738 7.249 -5.953 1.00 0.00 O ATOM 620 OE2 GLU A 606 2.474 7.171 -7.750 1.00 0.00 O ATOM 0 H GLU A 606 -0.216 5.915 -2.659 1.00 0.00 H new ATOM 0 HA GLU A 606 2.149 4.743 -3.661 1.00 0.00 H new ATOM 0 HB2 GLU A 606 0.239 6.659 -4.449 1.00 0.00 H new ATOM 0 HB3 GLU A 606 1.744 7.553 -4.376 1.00 0.00 H new ATOM 0 HG2 GLU A 606 2.165 4.994 -5.685 1.00 0.00 H new ATOM 0 HG3 GLU A 606 0.838 5.850 -6.445 1.00 0.00 H new ATOM 627 N LYS A 607 2.555 7.294 -1.631 1.00 0.00 N ATOM 628 CA LYS A 607 3.553 8.029 -0.859 1.00 0.00 C ATOM 629 C LYS A 607 3.901 7.297 0.436 1.00 0.00 C ATOM 630 O LYS A 607 5.057 7.284 0.865 1.00 0.00 O ATOM 631 CB LYS A 607 3.045 9.437 -0.539 1.00 0.00 C ATOM 632 CG LYS A 607 1.818 9.453 0.356 1.00 0.00 C ATOM 633 CD LYS A 607 1.171 10.827 0.390 1.00 0.00 C ATOM 634 CE LYS A 607 1.837 11.732 1.416 1.00 0.00 C ATOM 635 NZ LYS A 607 1.574 11.279 2.809 1.00 0.00 N ATOM 0 H LYS A 607 1.589 7.531 -1.407 1.00 0.00 H new ATOM 0 HA LYS A 607 4.456 8.101 -1.465 1.00 0.00 H new ATOM 0 HB2 LYS A 607 3.843 10.001 -0.057 1.00 0.00 H new ATOM 0 HB3 LYS A 607 2.811 9.950 -1.472 1.00 0.00 H new ATOM 0 HG2 LYS A 607 1.096 8.719 -0.001 1.00 0.00 H new ATOM 0 HG3 LYS A 607 2.100 9.157 1.367 1.00 0.00 H new ATOM 0 HD2 LYS A 607 1.235 11.285 -0.597 1.00 0.00 H new ATOM 0 HD3 LYS A 607 0.112 10.726 0.626 1.00 0.00 H new ATOM 0 HE2 LYS A 607 2.912 11.753 1.238 1.00 0.00 H new ATOM 0 HE3 LYS A 607 1.473 12.752 1.291 1.00 0.00 H new ATOM 0 HZ1 LYS A 607 2.451 11.340 3.365 1.00 0.00 H new ATOM 0 HZ2 LYS A 607 0.848 11.886 3.240 1.00 0.00 H new ATOM 0 HZ3 LYS A 607 1.239 10.294 2.797 1.00 0.00 H new ATOM 649 N CYS A 608 2.895 6.695 1.057 1.00 0.00 N ATOM 650 CA CYS A 608 3.096 5.969 2.305 1.00 0.00 C ATOM 651 C CYS A 608 4.088 4.822 2.130 1.00 0.00 C ATOM 652 O CYS A 608 4.659 4.334 3.105 1.00 0.00 O ATOM 653 CB CYS A 608 1.762 5.438 2.829 1.00 0.00 C ATOM 654 SG CYS A 608 0.799 6.662 3.745 1.00 0.00 S ATOM 0 H CYS A 608 1.933 6.695 0.718 1.00 0.00 H new ATOM 0 HA CYS A 608 3.514 6.665 3.032 1.00 0.00 H new ATOM 0 HB2 CYS A 608 1.169 5.078 1.988 1.00 0.00 H new ATOM 0 HB3 CYS A 608 1.951 4.581 3.475 1.00 0.00 H new ATOM 0 HG CYS A 608 1.436 6.992 4.829 1.00 0.00 H new ATOM 659 N GLN A 609 4.296 4.395 0.886 1.00 0.00 N ATOM 660 CA GLN A 609 5.227 3.308 0.602 1.00 0.00 C ATOM 661 C GLN A 609 6.605 3.615 1.181 1.00 0.00 C ATOM 662 O GLN A 609 7.327 2.713 1.608 1.00 0.00 O ATOM 663 CB GLN A 609 5.328 3.071 -0.909 1.00 0.00 C ATOM 664 CG GLN A 609 6.119 4.139 -1.649 1.00 0.00 C ATOM 665 CD GLN A 609 6.318 3.805 -3.115 1.00 0.00 C ATOM 666 OE1 GLN A 609 7.323 3.203 -3.495 1.00 0.00 O ATOM 667 NE2 GLN A 609 5.361 4.196 -3.947 1.00 0.00 N ATOM 0 H GLN A 609 3.835 4.783 0.063 1.00 0.00 H new ATOM 0 HA GLN A 609 4.848 2.401 1.074 1.00 0.00 H new ATOM 0 HB2 GLN A 609 5.794 2.101 -1.084 1.00 0.00 H new ATOM 0 HB3 GLN A 609 4.323 3.022 -1.327 1.00 0.00 H new ATOM 0 HG2 GLN A 609 5.600 5.094 -1.565 1.00 0.00 H new ATOM 0 HG3 GLN A 609 7.092 4.261 -1.173 1.00 0.00 H new ATOM 0 HE21 GLN A 609 4.545 4.692 -3.589 1.00 0.00 H new ATOM 0 HE22 GLN A 609 5.441 4.000 -4.945 1.00 0.00 H new ATOM 676 N ASP A 610 6.957 4.896 1.200 1.00 0.00 N ATOM 677 CA ASP A 610 8.239 5.329 1.733 1.00 0.00 C ATOM 678 C ASP A 610 8.109 5.693 3.209 1.00 0.00 C ATOM 679 O ASP A 610 9.032 5.487 3.995 1.00 0.00 O ATOM 680 CB ASP A 610 8.770 6.526 0.939 1.00 0.00 C ATOM 681 CG ASP A 610 10.189 6.312 0.452 1.00 0.00 C ATOM 682 OD1 ASP A 610 10.893 5.457 1.029 1.00 0.00 O ATOM 683 OD2 ASP A 610 10.597 7.000 -0.508 1.00 0.00 O ATOM 0 H ASP A 610 6.369 5.653 0.851 1.00 0.00 H new ATOM 0 HA ASP A 610 8.946 4.505 1.639 1.00 0.00 H new ATOM 0 HB2 ASP A 610 8.119 6.709 0.084 1.00 0.00 H new ATOM 0 HB3 ASP A 610 8.734 7.418 1.564 1.00 0.00 H new ATOM 688 N LEU A 611 6.950 6.235 3.576 1.00 0.00 N ATOM 689 CA LEU A 611 6.695 6.625 4.958 1.00 0.00 C ATOM 690 C LEU A 611 6.551 5.399 5.856 1.00 0.00 C ATOM 691 O LEU A 611 6.855 5.450 7.047 1.00 0.00 O ATOM 692 CB LEU A 611 5.432 7.482 5.046 1.00 0.00 C ATOM 693 CG LEU A 611 5.492 8.798 4.271 1.00 0.00 C ATOM 694 CD1 LEU A 611 4.097 9.242 3.856 1.00 0.00 C ATOM 695 CD2 LEU A 611 6.173 9.875 5.103 1.00 0.00 C ATOM 0 H LEU A 611 6.175 6.413 2.937 1.00 0.00 H new ATOM 0 HA LEU A 611 7.548 7.209 5.303 1.00 0.00 H new ATOM 0 HB2 LEU A 611 4.588 6.898 4.678 1.00 0.00 H new ATOM 0 HB3 LEU A 611 5.233 7.703 6.095 1.00 0.00 H new ATOM 0 HG LEU A 611 6.080 8.638 3.367 1.00 0.00 H new ATOM 0 HD11 LEU A 611 4.163 10.181 3.306 1.00 0.00 H new ATOM 0 HD12 LEU A 611 3.646 8.480 3.221 1.00 0.00 H new ATOM 0 HD13 LEU A 611 3.481 9.384 4.744 1.00 0.00 H new ATOM 0 HD21 LEU A 611 6.207 10.805 4.536 1.00 0.00 H new ATOM 0 HD22 LEU A 611 5.612 10.032 6.024 1.00 0.00 H new ATOM 0 HD23 LEU A 611 7.188 9.560 5.345 1.00 0.00 H new