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= -0.277 X(o=-1.3,f=-1.1) USER MOD Set 1.2: A 598 THR OG1 : rot 180:sc= -1.03 USER MOD Set 2.1: A 597 CYS SG : rot 60:sc= 0.4 USER MOD Set 2.2: A 600 CYS SG : rot 180:sc= 0 USER MOD Set 3.1: A 595 MET CE :methyl -162:sc= -7.25! (180deg=-7.24!) USER MOD Set 3.2: A 609 GLN : amide:sc= -0.675 K(o=-7.9,f=-10) USER MOD Set 4.1: A 580 CYS SG : rot -168:sc= -1.46 USER MOD Set 4.2: A 583 CYS SG : rot -103:sc= 0.563 USER MOD Set 4.3: A 605 HIS : no HE2:sc= -2.99 K(o=-2.5,f=-3.8!) USER MOD Set 4.4: A 608 CYS SG : rot -87:sc= 1.43 USER MOD Single : A 573 THR OG1 : rot 180:sc= -0.148 USER MOD Single : A 575 THR OG1 : rot 180:sc= 0.00215 USER MOD Single : A 576 THR OG1 : rot 180:sc= 0 USER MOD Single : A 578 THR OG1 : rot 67:sc= 0.584 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= -0.136 K(o=-0.14,f=-1.1) USER MOD Single : A 603 LYS NZ :NH3+ -168:sc= 1.53 (180deg=1.18) USER MOD Single : A 604 CYS SG : rot -86:sc= -2.07 USER MOD Single : A 607 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 35 N ASN A 568 9.644 -4.829 -0.791 1.00 0.00 N ATOM 36 CA ASN A 568 9.632 -4.652 -2.236 1.00 0.00 C ATOM 37 C ASN A 568 8.290 -4.088 -2.681 1.00 0.00 C ATOM 38 O ASN A 568 7.536 -4.738 -3.408 1.00 0.00 O ATOM 39 CB ASN A 568 9.906 -5.983 -2.940 1.00 0.00 C ATOM 40 CG ASN A 568 10.293 -5.800 -4.393 1.00 0.00 C ATOM 41 OD1 ASN A 568 11.476 -5.739 -4.730 1.00 0.00 O ATOM 42 ND2 ASN A 568 9.295 -5.712 -5.266 1.00 0.00 N ATOM 0 HA ASN A 568 10.419 -3.949 -2.508 1.00 0.00 H new ATOM 0 HB2 ASN A 568 10.705 -6.509 -2.418 1.00 0.00 H new ATOM 0 HB3 ASN A 568 9.018 -6.612 -2.880 1.00 0.00 H new ATOM 0 HD21 ASN A 568 9.495 -5.589 -6.259 1.00 0.00 H new ATOM 0 HD22 ASN A 568 8.329 -5.768 -4.943 1.00 0.00 H new ATOM 49 N PHE A 569 7.992 -2.879 -2.223 1.00 0.00 N ATOM 50 CA PHE A 569 6.735 -2.221 -2.551 1.00 0.00 C ATOM 51 C PHE A 569 6.599 -1.999 -4.053 1.00 0.00 C ATOM 52 O PHE A 569 7.366 -1.248 -4.654 1.00 0.00 O ATOM 53 CB PHE A 569 6.636 -0.884 -1.819 1.00 0.00 C ATOM 54 CG PHE A 569 6.304 -1.019 -0.362 1.00 0.00 C ATOM 55 CD1 PHE A 569 5.105 -1.587 0.040 1.00 0.00 C ATOM 56 CD2 PHE A 569 7.187 -0.574 0.607 1.00 0.00 C ATOM 57 CE1 PHE A 569 4.796 -1.709 1.380 1.00 0.00 C ATOM 58 CE2 PHE A 569 6.884 -0.694 1.949 1.00 0.00 C ATOM 59 CZ PHE A 569 5.686 -1.261 2.337 1.00 0.00 C ATOM 0 H PHE A 569 8.607 -2.332 -1.620 1.00 0.00 H new ATOM 0 HA PHE A 569 5.923 -2.873 -2.229 1.00 0.00 H new ATOM 0 HB2 PHE A 569 7.583 -0.354 -1.919 1.00 0.00 H new ATOM 0 HB3 PHE A 569 5.874 -0.271 -2.301 1.00 0.00 H new ATOM 0 HD1 PHE A 569 4.405 -1.938 -0.703 1.00 0.00 H new ATOM 0 HD2 PHE A 569 8.124 -0.127 0.310 1.00 0.00 H new ATOM 0 HE1 PHE A 569 3.859 -2.154 1.680 1.00 0.00 H new ATOM 0 HE2 PHE A 569 7.583 -0.345 2.694 1.00 0.00 H new ATOM 0 HZ PHE A 569 5.446 -1.354 3.386 1.00 0.00 H new ATOM 69 N GLU A 570 5.605 -2.649 -4.647 1.00 0.00 N ATOM 70 CA GLU A 570 5.346 -2.517 -6.075 1.00 0.00 C ATOM 71 C GLU A 570 3.986 -1.869 -6.303 1.00 0.00 C ATOM 72 O GLU A 570 3.103 -1.945 -5.448 1.00 0.00 O ATOM 73 CB GLU A 570 5.403 -3.883 -6.765 1.00 0.00 C ATOM 74 CG GLU A 570 4.538 -4.943 -6.102 1.00 0.00 C ATOM 75 CD GLU A 570 3.056 -4.702 -6.310 1.00 0.00 C ATOM 76 OE1 GLU A 570 2.577 -4.893 -7.447 1.00 0.00 O ATOM 77 OE2 GLU A 570 2.374 -4.321 -5.335 1.00 0.00 O ATOM 0 H GLU A 570 4.964 -3.275 -4.160 1.00 0.00 H new ATOM 0 HA GLU A 570 6.119 -1.882 -6.508 1.00 0.00 H new ATOM 0 HB2 GLU A 570 5.089 -3.769 -7.803 1.00 0.00 H new ATOM 0 HB3 GLU A 570 6.437 -4.229 -6.781 1.00 0.00 H new ATOM 0 HG2 GLU A 570 4.802 -5.923 -6.500 1.00 0.00 H new ATOM 0 HG3 GLU A 570 4.752 -4.965 -5.033 1.00 0.00 H new ATOM 84 N VAL A 571 3.823 -1.224 -7.450 1.00 0.00 N ATOM 85 CA VAL A 571 2.568 -0.558 -7.772 1.00 0.00 C ATOM 86 C VAL A 571 1.417 -1.555 -7.850 1.00 0.00 C ATOM 87 O VAL A 571 1.297 -2.309 -8.816 1.00 0.00 O ATOM 88 CB VAL A 571 2.664 0.208 -9.106 1.00 0.00 C ATOM 89 CG1 VAL A 571 1.399 1.017 -9.352 1.00 0.00 C ATOM 90 CG2 VAL A 571 3.891 1.108 -9.117 1.00 0.00 C ATOM 0 H VAL A 571 4.541 -1.148 -8.171 1.00 0.00 H new ATOM 0 HA VAL A 571 2.373 0.152 -6.968 1.00 0.00 H new ATOM 0 HB VAL A 571 2.765 -0.517 -9.913 1.00 0.00 H new ATOM 0 HG11 VAL A 571 1.487 1.550 -10.299 1.00 0.00 H new ATOM 0 HG12 VAL A 571 0.540 0.347 -9.391 1.00 0.00 H new ATOM 0 HG13 VAL A 571 1.263 1.734 -8.543 1.00 0.00 H new ATOM 0 HG21 VAL A 571 3.943 1.641 -10.066 1.00 0.00 H new ATOM 0 HG22 VAL A 571 3.822 1.827 -8.301 1.00 0.00 H new ATOM 0 HG23 VAL A 571 4.788 0.502 -8.992 1.00 0.00 H new ATOM 100 N TRP A 572 0.570 -1.548 -6.826 1.00 0.00 N ATOM 101 CA TRP A 572 -0.580 -2.441 -6.771 1.00 0.00 C ATOM 102 C TRP A 572 -1.870 -1.639 -6.629 1.00 0.00 C ATOM 103 O TRP A 572 -1.984 -0.782 -5.753 1.00 0.00 O ATOM 104 CB TRP A 572 -0.432 -3.430 -5.602 1.00 0.00 C ATOM 105 CG TRP A 572 -1.743 -3.874 -5.016 1.00 0.00 C ATOM 106 CD1 TRP A 572 -2.480 -4.964 -5.382 1.00 0.00 C ATOM 107 CD2 TRP A 572 -2.473 -3.231 -3.965 1.00 0.00 C ATOM 108 NE1 TRP A 572 -3.624 -5.036 -4.625 1.00 0.00 N ATOM 109 CE2 TRP A 572 -3.643 -3.984 -3.748 1.00 0.00 C ATOM 110 CE3 TRP A 572 -2.252 -2.091 -3.188 1.00 0.00 C ATOM 111 CZ2 TRP A 572 -4.587 -3.630 -2.785 1.00 0.00 C ATOM 112 CZ3 TRP A 572 -3.190 -1.743 -2.232 1.00 0.00 C ATOM 113 CH2 TRP A 572 -4.343 -2.512 -2.040 1.00 0.00 C ATOM 0 H TRP A 572 0.660 -0.930 -6.019 1.00 0.00 H new ATOM 0 HA TRP A 572 -0.626 -3.007 -7.702 1.00 0.00 H new ATOM 0 HB2 TRP A 572 0.117 -4.306 -5.946 1.00 0.00 H new ATOM 0 HB3 TRP A 572 0.167 -2.966 -4.819 1.00 0.00 H new ATOM 0 HD1 TRP A 572 -2.204 -5.667 -6.154 1.00 0.00 H new ATOM 0 HE1 TRP A 572 -4.342 -5.756 -4.703 1.00 0.00 H new ATOM 0 HE3 TRP A 572 -1.365 -1.492 -3.331 1.00 0.00 H new ATOM 0 HZ2 TRP A 572 -5.479 -4.219 -2.634 1.00 0.00 H new ATOM 0 HZ3 TRP A 572 -3.030 -0.864 -1.625 1.00 0.00 H new ATOM 0 HH2 TRP A 572 -5.056 -2.215 -1.285 1.00 0.00 H new ATOM 124 N THR A 573 -2.841 -1.926 -7.487 1.00 0.00 N ATOM 125 CA THR A 573 -4.120 -1.231 -7.441 1.00 0.00 C ATOM 126 C THR A 573 -5.154 -2.056 -6.685 1.00 0.00 C ATOM 127 O THR A 573 -5.509 -3.159 -7.102 1.00 0.00 O ATOM 128 CB THR A 573 -4.623 -0.925 -8.852 1.00 0.00 C ATOM 129 OG1 THR A 573 -3.606 -0.314 -9.626 1.00 0.00 O ATOM 130 CG2 THR A 573 -5.827 -0.008 -8.866 1.00 0.00 C ATOM 0 H THR A 573 -2.768 -2.632 -8.220 1.00 0.00 H new ATOM 0 HA THR A 573 -3.971 -0.289 -6.914 1.00 0.00 H new ATOM 0 HB THR A 573 -4.912 -1.887 -9.274 1.00 0.00 H new ATOM 0 HG1 THR A 573 -3.947 -0.128 -10.526 1.00 0.00 H new ATOM 0 HG21 THR A 573 -6.136 0.171 -9.896 1.00 0.00 H new ATOM 0 HG22 THR A 573 -6.646 -0.474 -8.317 1.00 0.00 H new ATOM 0 HG23 THR A 573 -5.568 0.940 -8.395 1.00 0.00 H new ATOM 138 N ALA A 574 -5.629 -1.515 -5.572 1.00 0.00 N ATOM 139 CA ALA A 574 -6.619 -2.199 -4.753 1.00 0.00 C ATOM 140 C ALA A 574 -7.924 -2.395 -5.516 1.00 0.00 C ATOM 141 O ALA A 574 -8.567 -1.429 -5.923 1.00 0.00 O ATOM 142 CB ALA A 574 -6.867 -1.424 -3.466 1.00 0.00 C ATOM 0 H ALA A 574 -5.344 -0.603 -5.215 1.00 0.00 H new ATOM 0 HA ALA A 574 -6.226 -3.184 -4.500 1.00 0.00 H new ATOM 0 HB1 ALA A 574 -7.610 -1.947 -2.864 1.00 0.00 H new ATOM 0 HB2 ALA A 574 -5.936 -1.343 -2.905 1.00 0.00 H new ATOM 0 HB3 ALA A 574 -7.233 -0.426 -3.707 1.00 0.00 H new ATOM 148 N THR A 575 -8.316 -3.650 -5.700 1.00 0.00 N ATOM 149 CA THR A 575 -9.554 -3.961 -6.402 1.00 0.00 C ATOM 150 C THR A 575 -10.750 -3.722 -5.487 1.00 0.00 C ATOM 151 O THR A 575 -11.852 -3.425 -5.946 1.00 0.00 O ATOM 152 CB THR A 575 -9.544 -5.410 -6.894 1.00 0.00 C ATOM 153 OG1 THR A 575 -9.209 -6.297 -5.839 1.00 0.00 O ATOM 154 CG2 THR A 575 -8.568 -5.647 -8.027 1.00 0.00 C ATOM 0 H THR A 575 -7.797 -4.465 -5.374 1.00 0.00 H new ATOM 0 HA THR A 575 -9.636 -3.304 -7.268 1.00 0.00 H new ATOM 0 HB THR A 575 -10.553 -5.600 -7.260 1.00 0.00 H new ATOM 0 HG1 THR A 575 -9.210 -7.218 -6.173 1.00 0.00 H new ATOM 0 HG21 THR A 575 -8.609 -6.693 -8.330 1.00 0.00 H new ATOM 0 HG22 THR A 575 -8.833 -5.013 -8.874 1.00 0.00 H new ATOM 0 HG23 THR A 575 -7.559 -5.405 -7.694 1.00 0.00 H new ATOM 162 N THR A 576 -10.510 -3.840 -4.184 1.00 0.00 N ATOM 163 CA THR A 576 -11.546 -3.627 -3.183 1.00 0.00 C ATOM 164 C THR A 576 -11.006 -2.755 -2.052 1.00 0.00 C ATOM 165 O THR A 576 -9.792 -2.633 -1.883 1.00 0.00 O ATOM 166 CB THR A 576 -12.034 -4.966 -2.627 1.00 0.00 C ATOM 167 OG1 THR A 576 -10.939 -5.798 -2.289 1.00 0.00 O ATOM 168 CG2 THR A 576 -12.910 -5.732 -3.595 1.00 0.00 C ATOM 0 H THR A 576 -9.599 -4.084 -3.796 1.00 0.00 H new ATOM 0 HA THR A 576 -12.388 -3.119 -3.653 1.00 0.00 H new ATOM 0 HB THR A 576 -12.625 -4.715 -1.747 1.00 0.00 H new ATOM 0 HG1 THR A 576 -11.272 -6.649 -1.934 1.00 0.00 H new ATOM 0 HG21 THR A 576 -13.222 -6.671 -3.139 1.00 0.00 H new ATOM 0 HG22 THR A 576 -13.790 -5.137 -3.838 1.00 0.00 H new ATOM 0 HG23 THR A 576 -12.350 -5.940 -4.507 1.00 0.00 H new ATOM 176 N PRO A 577 -11.894 -2.134 -1.258 1.00 0.00 N ATOM 177 CA PRO A 577 -11.485 -1.274 -0.146 1.00 0.00 C ATOM 178 C PRO A 577 -10.375 -1.899 0.695 1.00 0.00 C ATOM 179 O PRO A 577 -10.593 -2.889 1.394 1.00 0.00 O ATOM 180 CB PRO A 577 -12.765 -1.134 0.674 1.00 0.00 C ATOM 181 CG PRO A 577 -13.867 -1.278 -0.319 1.00 0.00 C ATOM 182 CD PRO A 577 -13.362 -2.220 -1.382 1.00 0.00 C ATOM 0 HA PRO A 577 -11.075 -0.325 -0.491 1.00 0.00 H new ATOM 0 HB2 PRO A 577 -12.826 -1.900 1.447 1.00 0.00 H new ATOM 0 HB3 PRO A 577 -12.809 -0.168 1.178 1.00 0.00 H new ATOM 0 HG2 PRO A 577 -14.767 -1.672 0.154 1.00 0.00 H new ATOM 0 HG3 PRO A 577 -14.130 -0.312 -0.750 1.00 0.00 H new ATOM 0 HD2 PRO A 577 -13.719 -3.237 -1.218 1.00 0.00 H new ATOM 0 HD3 PRO A 577 -13.698 -1.921 -2.375 1.00 0.00 H new ATOM 190 N THR A 578 -9.184 -1.314 0.621 1.00 0.00 N ATOM 191 CA THR A 578 -8.037 -1.813 1.373 1.00 0.00 C ATOM 192 C THR A 578 -7.355 -0.683 2.145 1.00 0.00 C ATOM 193 O THR A 578 -6.972 0.335 1.568 1.00 0.00 O ATOM 194 CB THR A 578 -7.038 -2.497 0.431 1.00 0.00 C ATOM 195 OG1 THR A 578 -7.619 -3.645 -0.160 1.00 0.00 O ATOM 196 CG2 THR A 578 -5.762 -2.934 1.118 1.00 0.00 C ATOM 0 H THR A 578 -8.987 -0.494 0.048 1.00 0.00 H new ATOM 0 HA THR A 578 -8.397 -2.547 2.094 1.00 0.00 H new ATOM 0 HB THR A 578 -6.787 -1.745 -0.317 1.00 0.00 H new ATOM 0 HG1 THR A 578 -8.344 -3.372 -0.760 1.00 0.00 H new ATOM 0 HG21 THR A 578 -5.102 -3.410 0.392 1.00 0.00 H new ATOM 0 HG22 THR A 578 -5.263 -2.065 1.546 1.00 0.00 H new ATOM 0 HG23 THR A 578 -6.000 -3.643 1.911 1.00 0.00 H new ATOM 204 N TYR A 579 -7.215 -0.872 3.454 1.00 0.00 N ATOM 205 CA TYR A 579 -6.589 0.125 4.318 1.00 0.00 C ATOM 206 C TYR A 579 -5.073 0.134 4.144 1.00 0.00 C ATOM 207 O TYR A 579 -4.479 -0.861 3.730 1.00 0.00 O ATOM 208 CB TYR A 579 -6.942 -0.156 5.780 1.00 0.00 C ATOM 209 CG TYR A 579 -8.430 -0.187 6.040 1.00 0.00 C ATOM 210 CD1 TYR A 579 -9.248 0.830 5.575 1.00 0.00 C ATOM 211 CD2 TYR A 579 -9.016 -1.232 6.742 1.00 0.00 C ATOM 212 CE1 TYR A 579 -10.609 0.813 5.798 1.00 0.00 C ATOM 213 CE2 TYR A 579 -10.379 -1.259 6.971 1.00 0.00 C ATOM 214 CZ TYR A 579 -11.171 -0.235 6.497 1.00 0.00 C ATOM 215 OH TYR A 579 -12.528 -0.257 6.722 1.00 0.00 O ATOM 0 H TYR A 579 -7.528 -1.711 3.942 1.00 0.00 H new ATOM 0 HA TYR A 579 -6.970 1.106 4.033 1.00 0.00 H new ATOM 0 HB2 TYR A 579 -6.509 -1.112 6.074 1.00 0.00 H new ATOM 0 HB3 TYR A 579 -6.486 0.608 6.410 1.00 0.00 H new ATOM 0 HD1 TYR A 579 -8.811 1.652 5.027 1.00 0.00 H new ATOM 0 HD2 TYR A 579 -8.398 -2.035 7.115 1.00 0.00 H new ATOM 0 HE1 TYR A 579 -11.231 1.615 5.428 1.00 0.00 H new ATOM 0 HE2 TYR A 579 -10.821 -2.078 7.519 1.00 0.00 H new ATOM 0 HH TYR A 579 -12.763 -1.063 7.227 1.00 0.00 H new ATOM 225 N CYS A 580 -4.454 1.266 4.467 1.00 0.00 N ATOM 226 CA CYS A 580 -3.007 1.414 4.354 1.00 0.00 C ATOM 227 C CYS A 580 -2.313 0.927 5.619 1.00 0.00 C ATOM 228 O CYS A 580 -2.554 1.441 6.708 1.00 0.00 O ATOM 229 CB CYS A 580 -2.648 2.877 4.085 1.00 0.00 C ATOM 230 SG CYS A 580 -0.876 3.190 3.924 1.00 0.00 S ATOM 0 H CYS A 580 -4.935 2.097 4.811 1.00 0.00 H new ATOM 0 HA CYS A 580 -2.663 0.804 3.519 1.00 0.00 H new ATOM 0 HB2 CYS A 580 -3.147 3.199 3.171 1.00 0.00 H new ATOM 0 HB3 CYS A 580 -3.041 3.490 4.896 1.00 0.00 H new ATOM 0 HG CYS A 580 -0.658 4.471 3.946 1.00 0.00 H new ATOM 235 N TYR A 581 -1.448 -0.067 5.469 1.00 0.00 N ATOM 236 CA TYR A 581 -0.715 -0.623 6.600 1.00 0.00 C ATOM 237 C TYR A 581 0.107 0.451 7.313 1.00 0.00 C ATOM 238 O TYR A 581 0.527 0.267 8.455 1.00 0.00 O ATOM 239 CB TYR A 581 0.206 -1.744 6.121 1.00 0.00 C ATOM 240 CG TYR A 581 0.178 -2.970 7.003 1.00 0.00 C ATOM 241 CD1 TYR A 581 -0.992 -3.693 7.177 1.00 0.00 C ATOM 242 CD2 TYR A 581 1.324 -3.401 7.659 1.00 0.00 C ATOM 243 CE1 TYR A 581 -1.024 -4.816 7.983 1.00 0.00 C ATOM 244 CE2 TYR A 581 1.302 -4.522 8.466 1.00 0.00 C ATOM 245 CZ TYR A 581 0.126 -5.226 8.625 1.00 0.00 C ATOM 246 OH TYR A 581 0.099 -6.343 9.429 1.00 0.00 O ATOM 0 H TYR A 581 -1.236 -0.506 4.573 1.00 0.00 H new ATOM 0 HA TYR A 581 -1.441 -1.021 7.309 1.00 0.00 H new ATOM 0 HB2 TYR A 581 -0.079 -2.029 5.108 1.00 0.00 H new ATOM 0 HB3 TYR A 581 1.227 -1.367 6.070 1.00 0.00 H new ATOM 0 HD1 TYR A 581 -1.893 -3.374 6.675 1.00 0.00 H new ATOM 0 HD2 TYR A 581 2.246 -2.852 7.536 1.00 0.00 H new ATOM 0 HE1 TYR A 581 -1.943 -5.369 8.109 1.00 0.00 H new ATOM 0 HE2 TYR A 581 2.201 -4.846 8.970 1.00 0.00 H new ATOM 0 HH TYR A 581 0.991 -6.496 9.806 1.00 0.00 H new ATOM 256 N GLU A 582 0.348 1.564 6.625 1.00 0.00 N ATOM 257 CA GLU A 582 1.137 2.656 7.188 1.00 0.00 C ATOM 258 C GLU A 582 0.299 3.577 8.077 1.00 0.00 C ATOM 259 O GLU A 582 0.619 3.775 9.248 1.00 0.00 O ATOM 260 CB GLU A 582 1.782 3.471 6.065 1.00 0.00 C ATOM 261 CG GLU A 582 2.937 4.345 6.529 1.00 0.00 C ATOM 262 CD GLU A 582 2.481 5.502 7.396 1.00 0.00 C ATOM 263 OE1 GLU A 582 1.809 6.412 6.867 1.00 0.00 O ATOM 264 OE2 GLU A 582 2.798 5.498 8.605 1.00 0.00 O ATOM 0 H GLU A 582 0.009 1.733 5.678 1.00 0.00 H new ATOM 0 HA GLU A 582 1.910 2.208 7.812 1.00 0.00 H new ATOM 0 HB2 GLU A 582 2.141 2.790 5.294 1.00 0.00 H new ATOM 0 HB3 GLU A 582 1.022 4.103 5.604 1.00 0.00 H new ATOM 0 HG2 GLU A 582 3.648 3.735 7.087 1.00 0.00 H new ATOM 0 HG3 GLU A 582 3.466 4.734 5.659 1.00 0.00 H new ATOM 271 N CYS A 583 -0.762 4.152 7.514 1.00 0.00 N ATOM 272 CA CYS A 583 -1.619 5.067 8.268 1.00 0.00 C ATOM 273 C CYS A 583 -3.025 4.502 8.468 1.00 0.00 C ATOM 274 O CYS A 583 -3.945 5.234 8.830 1.00 0.00 O ATOM 275 CB CYS A 583 -1.704 6.415 7.551 1.00 0.00 C ATOM 276 SG CYS A 583 -2.377 6.318 5.876 1.00 0.00 S ATOM 0 H CYS A 583 -1.048 4.003 6.546 1.00 0.00 H new ATOM 0 HA CYS A 583 -1.170 5.198 9.252 1.00 0.00 H new ATOM 0 HB2 CYS A 583 -2.323 7.090 8.141 1.00 0.00 H new ATOM 0 HB3 CYS A 583 -0.707 6.854 7.506 1.00 0.00 H new ATOM 0 HG CYS A 583 -1.409 6.407 5.013 1.00 0.00 H new ATOM 281 N GLU A 584 -3.188 3.204 8.233 1.00 0.00 N ATOM 282 CA GLU A 584 -4.485 2.550 8.390 1.00 0.00 C ATOM 283 C GLU A 584 -5.599 3.365 7.736 1.00 0.00 C ATOM 284 O GLU A 584 -6.646 3.604 8.340 1.00 0.00 O ATOM 285 CB GLU A 584 -4.794 2.342 9.874 1.00 0.00 C ATOM 286 CG GLU A 584 -3.761 1.492 10.598 1.00 0.00 C ATOM 287 CD GLU A 584 -2.920 2.297 11.568 1.00 0.00 C ATOM 288 OE1 GLU A 584 -2.199 3.211 11.115 1.00 0.00 O ATOM 289 OE2 GLU A 584 -2.982 2.014 12.783 1.00 0.00 O ATOM 0 H GLU A 584 -2.437 2.582 7.933 1.00 0.00 H new ATOM 0 HA GLU A 584 -4.435 1.581 7.892 1.00 0.00 H new ATOM 0 HB2 GLU A 584 -4.859 3.314 10.363 1.00 0.00 H new ATOM 0 HB3 GLU A 584 -5.772 1.871 9.970 1.00 0.00 H new ATOM 0 HG2 GLU A 584 -4.268 0.693 11.139 1.00 0.00 H new ATOM 0 HG3 GLU A 584 -3.109 1.017 9.865 1.00 0.00 H new ATOM 296 N GLY A 585 -5.366 3.797 6.499 1.00 0.00 N ATOM 297 CA GLY A 585 -6.357 4.584 5.792 1.00 0.00 C ATOM 298 C GLY A 585 -6.798 3.944 4.490 1.00 0.00 C ATOM 299 O GLY A 585 -5.973 3.630 3.631 1.00 0.00 O ATOM 0 H GLY A 585 -4.509 3.615 5.976 1.00 0.00 H new ATOM 0 HA2 GLY A 585 -7.226 4.726 6.434 1.00 0.00 H new ATOM 0 HA3 GLY A 585 -5.948 5.573 5.585 1.00 0.00 H new ATOM 303 N LEU A 586 -8.106 3.755 4.346 1.00 0.00 N ATOM 304 CA LEU A 586 -8.680 3.155 3.146 1.00 0.00 C ATOM 305 C LEU A 586 -8.085 3.768 1.882 1.00 0.00 C ATOM 306 O LEU A 586 -7.971 4.988 1.765 1.00 0.00 O ATOM 307 CB LEU A 586 -10.197 3.339 3.149 1.00 0.00 C ATOM 308 CG LEU A 586 -10.938 2.569 2.059 1.00 0.00 C ATOM 309 CD1 LEU A 586 -11.053 1.099 2.427 1.00 0.00 C ATOM 310 CD2 LEU A 586 -12.314 3.173 1.822 1.00 0.00 C ATOM 0 H LEU A 586 -8.795 4.012 5.053 1.00 0.00 H new ATOM 0 HA LEU A 586 -8.441 2.091 3.151 1.00 0.00 H new ATOM 0 HB2 LEU A 586 -10.584 3.030 4.120 1.00 0.00 H new ATOM 0 HB3 LEU A 586 -10.420 4.400 3.040 1.00 0.00 H new ATOM 0 HG LEU A 586 -10.366 2.645 1.134 1.00 0.00 H new ATOM 0 HD11 LEU A 586 -11.584 0.567 1.638 1.00 0.00 H new ATOM 0 HD12 LEU A 586 -10.056 0.674 2.544 1.00 0.00 H new ATOM 0 HD13 LEU A 586 -11.601 1.000 3.364 1.00 0.00 H new ATOM 0 HD21 LEU A 586 -12.828 2.612 1.042 1.00 0.00 H new ATOM 0 HD22 LEU A 586 -12.894 3.129 2.744 1.00 0.00 H new ATOM 0 HD23 LEU A 586 -12.207 4.212 1.511 1.00 0.00 H new ATOM 322 N LEU A 587 -7.706 2.913 0.937 1.00 0.00 N ATOM 323 CA LEU A 587 -7.123 3.369 -0.320 1.00 0.00 C ATOM 324 C LEU A 587 -8.194 3.507 -1.396 1.00 0.00 C ATOM 325 O LEU A 587 -7.961 3.187 -2.562 1.00 0.00 O ATOM 326 CB LEU A 587 -6.037 2.396 -0.786 1.00 0.00 C ATOM 327 CG LEU A 587 -4.710 2.494 -0.029 1.00 0.00 C ATOM 328 CD1 LEU A 587 -4.485 1.253 0.821 1.00 0.00 C ATOM 329 CD2 LEU A 587 -3.553 2.694 -0.999 1.00 0.00 C ATOM 0 H LEU A 587 -7.792 1.900 1.018 1.00 0.00 H new ATOM 0 HA LEU A 587 -6.675 4.348 -0.150 1.00 0.00 H new ATOM 0 HB2 LEU A 587 -6.417 1.379 -0.692 1.00 0.00 H new ATOM 0 HB3 LEU A 587 -5.847 2.568 -1.845 1.00 0.00 H new ATOM 0 HG LEU A 587 -4.757 3.359 0.633 1.00 0.00 H new ATOM 0 HD11 LEU A 587 -3.537 1.342 1.351 1.00 0.00 H new ATOM 0 HD12 LEU A 587 -5.296 1.154 1.542 1.00 0.00 H new ATOM 0 HD13 LEU A 587 -4.461 0.372 0.179 1.00 0.00 H new ATOM 0 HD21 LEU A 587 -2.619 2.761 -0.442 1.00 0.00 H new ATOM 0 HD22 LEU A 587 -3.505 1.850 -1.687 1.00 0.00 H new ATOM 0 HD23 LEU A 587 -3.706 3.614 -1.563 1.00 0.00 H new ATOM 341 N TRP A 588 -9.366 3.987 -0.997 1.00 0.00 N ATOM 342 CA TRP A 588 -10.475 4.170 -1.926 1.00 0.00 C ATOM 343 C TRP A 588 -10.718 5.650 -2.199 1.00 0.00 C ATOM 344 O TRP A 588 -11.845 6.064 -2.473 1.00 0.00 O ATOM 345 CB TRP A 588 -11.745 3.518 -1.371 1.00 0.00 C ATOM 346 CG TRP A 588 -12.406 2.596 -2.345 1.00 0.00 C ATOM 347 CD1 TRP A 588 -13.742 2.481 -2.599 1.00 0.00 C ATOM 348 CD2 TRP A 588 -11.752 1.656 -3.201 1.00 0.00 C ATOM 349 NE1 TRP A 588 -13.958 1.526 -3.563 1.00 0.00 N ATOM 350 CE2 TRP A 588 -12.750 1.005 -3.950 1.00 0.00 C ATOM 351 CE3 TRP A 588 -10.418 1.304 -3.408 1.00 0.00 C ATOM 352 CZ2 TRP A 588 -12.451 0.022 -4.890 1.00 0.00 C ATOM 353 CZ3 TRP A 588 -10.122 0.331 -4.338 1.00 0.00 C ATOM 354 CH2 TRP A 588 -11.132 -0.300 -5.071 1.00 0.00 C ATOM 0 H TRP A 588 -9.573 4.257 -0.035 1.00 0.00 H new ATOM 0 HA TRP A 588 -10.213 3.688 -2.868 1.00 0.00 H new ATOM 0 HB2 TRP A 588 -11.496 2.963 -0.467 1.00 0.00 H new ATOM 0 HB3 TRP A 588 -12.450 4.298 -1.082 1.00 0.00 H new ATOM 0 HD1 TRP A 588 -14.516 3.056 -2.113 1.00 0.00 H new ATOM 0 HE1 TRP A 588 -14.868 1.250 -3.931 1.00 0.00 H new ATOM 0 HE3 TRP A 588 -9.630 1.786 -2.849 1.00 0.00 H new ATOM 0 HZ2 TRP A 588 -13.230 -0.468 -5.455 1.00 0.00 H new ATOM 0 HZ3 TRP A 588 -9.092 0.051 -4.504 1.00 0.00 H new ATOM 0 HH2 TRP A 588 -10.867 -1.057 -5.795 1.00 0.00 H new ATOM 401 N ARG A 592 -8.008 4.197 -6.620 1.00 0.00 N ATOM 402 CA ARG A 592 -7.879 2.933 -5.898 1.00 0.00 C ATOM 403 C ARG A 592 -6.433 2.438 -5.903 1.00 0.00 C ATOM 404 O ARG A 592 -6.033 1.657 -5.040 1.00 0.00 O ATOM 405 CB ARG A 592 -8.793 1.874 -6.516 1.00 0.00 C ATOM 406 CG ARG A 592 -8.812 1.892 -8.036 1.00 0.00 C ATOM 407 CD ARG A 592 -9.424 0.620 -8.601 1.00 0.00 C ATOM 408 NE ARG A 592 -10.818 0.813 -8.997 1.00 0.00 N ATOM 409 CZ ARG A 592 -11.470 0.006 -9.831 1.00 0.00 C ATOM 410 NH1 ARG A 592 -10.862 -1.049 -10.358 1.00 0.00 N ATOM 411 NH2 ARG A 592 -12.736 0.255 -10.140 1.00 0.00 N ATOM 0 HA ARG A 592 -8.177 3.107 -4.864 1.00 0.00 H new ATOM 0 HB2 ARG A 592 -8.473 0.889 -6.178 1.00 0.00 H new ATOM 0 HB3 ARG A 592 -9.808 2.023 -6.147 1.00 0.00 H new ATOM 0 HG2 ARG A 592 -9.379 2.755 -8.384 1.00 0.00 H new ATOM 0 HG3 ARG A 592 -7.795 2.006 -8.412 1.00 0.00 H new ATOM 0 HD2 ARG A 592 -8.844 0.291 -9.463 1.00 0.00 H new ATOM 0 HD3 ARG A 592 -9.365 -0.173 -7.856 1.00 0.00 H new ATOM 0 HE ARG A 592 -11.320 1.613 -8.612 1.00 0.00 H new ATOM 0 HH11 ARG A 592 -9.889 -1.246 -10.125 1.00 0.00 H new ATOM 0 HH12 ARG A 592 -11.368 -1.663 -10.996 1.00 0.00 H new ATOM 0 HH21 ARG A 592 -13.209 1.065 -9.739 1.00 0.00 H new ATOM 0 HH22 ARG A 592 -13.236 -0.363 -10.779 1.00 0.00 H new ATOM 425 N GLN A 593 -5.653 2.899 -6.882 1.00 0.00 N ATOM 426 CA GLN A 593 -4.249 2.504 -7.004 1.00 0.00 C ATOM 427 C GLN A 593 -3.536 2.557 -5.654 1.00 0.00 C ATOM 428 O GLN A 593 -3.928 3.310 -4.762 1.00 0.00 O ATOM 429 CB GLN A 593 -3.533 3.414 -8.005 1.00 0.00 C ATOM 430 CG GLN A 593 -2.402 2.726 -8.750 1.00 0.00 C ATOM 431 CD GLN A 593 -2.353 3.108 -10.217 1.00 0.00 C ATOM 432 OE1 GLN A 593 -2.887 4.141 -10.619 1.00 0.00 O ATOM 433 NE2 GLN A 593 -1.711 2.272 -11.025 1.00 0.00 N ATOM 0 H GLN A 593 -5.970 3.547 -7.603 1.00 0.00 H new ATOM 0 HA GLN A 593 -4.221 1.475 -7.362 1.00 0.00 H new ATOM 0 HB2 GLN A 593 -4.259 3.788 -8.727 1.00 0.00 H new ATOM 0 HB3 GLN A 593 -3.135 4.280 -7.476 1.00 0.00 H new ATOM 0 HG2 GLN A 593 -1.453 2.983 -8.280 1.00 0.00 H new ATOM 0 HG3 GLN A 593 -2.519 1.646 -8.663 1.00 0.00 H new ATOM 0 HE21 GLN A 593 -1.283 1.426 -10.648 1.00 0.00 H new ATOM 0 HE22 GLN A 593 -1.646 2.476 -12.022 1.00 0.00 H new ATOM 442 N GLY A 594 -2.485 1.754 -5.513 1.00 0.00 N ATOM 443 CA GLY A 594 -1.733 1.725 -4.271 1.00 0.00 C ATOM 444 C GLY A 594 -0.403 1.010 -4.409 1.00 0.00 C ATOM 445 O GLY A 594 0.023 0.680 -5.515 1.00 0.00 O ATOM 0 H GLY A 594 -2.141 1.123 -6.237 1.00 0.00 H new ATOM 0 HA2 GLY A 594 -1.558 2.746 -3.933 1.00 0.00 H new ATOM 0 HA3 GLY A 594 -2.328 1.232 -3.502 1.00 0.00 H new ATOM 449 N MET A 595 0.248 0.770 -3.277 1.00 0.00 N ATOM 450 CA MET A 595 1.537 0.088 -3.257 1.00 0.00 C ATOM 451 C MET A 595 1.476 -1.136 -2.348 1.00 0.00 C ATOM 452 O MET A 595 0.793 -1.122 -1.326 1.00 0.00 O ATOM 453 CB MET A 595 2.626 1.044 -2.768 1.00 0.00 C ATOM 454 CG MET A 595 2.952 2.152 -3.757 1.00 0.00 C ATOM 455 SD MET A 595 3.808 1.543 -5.222 1.00 0.00 S ATOM 456 CE MET A 595 5.098 0.555 -4.469 1.00 0.00 C ATOM 0 H MET A 595 -0.098 1.039 -2.356 1.00 0.00 H new ATOM 0 HA MET A 595 1.775 -0.238 -4.270 1.00 0.00 H new ATOM 0 HB2 MET A 595 2.309 1.491 -1.826 1.00 0.00 H new ATOM 0 HB3 MET A 595 3.532 0.474 -2.562 1.00 0.00 H new ATOM 0 HG2 MET A 595 2.029 2.647 -4.059 1.00 0.00 H new ATOM 0 HG3 MET A 595 3.570 2.903 -3.265 1.00 0.00 H new ATOM 0 HE1 MET A 595 5.889 0.375 -5.196 1.00 0.00 H new ATOM 0 HE2 MET A 595 5.509 1.086 -3.610 1.00 0.00 H new ATOM 0 HE3 MET A 595 4.682 -0.398 -4.141 1.00 0.00 H new ATOM 466 N ARG A 596 2.183 -2.196 -2.723 1.00 0.00 N ATOM 467 CA ARG A 596 2.188 -3.417 -1.926 1.00 0.00 C ATOM 468 C ARG A 596 3.540 -4.120 -2.002 1.00 0.00 C ATOM 469 O ARG A 596 4.172 -4.163 -3.057 1.00 0.00 O ATOM 470 CB ARG A 596 1.076 -4.356 -2.403 1.00 0.00 C ATOM 471 CG ARG A 596 1.141 -5.760 -1.816 1.00 0.00 C ATOM 472 CD ARG A 596 0.645 -6.794 -2.812 1.00 0.00 C ATOM 473 NE ARG A 596 1.077 -8.145 -2.462 1.00 0.00 N ATOM 474 CZ ARG A 596 0.486 -9.252 -2.907 1.00 0.00 C ATOM 475 NH1 ARG A 596 -0.557 -9.174 -3.725 1.00 0.00 N ATOM 476 NH2 ARG A 596 0.940 -10.441 -2.535 1.00 0.00 N ATOM 0 H ARG A 596 2.755 -2.235 -3.566 1.00 0.00 H new ATOM 0 HA ARG A 596 2.008 -3.146 -0.886 1.00 0.00 H new ATOM 0 HB2 ARG A 596 0.112 -3.915 -2.151 1.00 0.00 H new ATOM 0 HB3 ARG A 596 1.119 -4.428 -3.490 1.00 0.00 H new ATOM 0 HG2 ARG A 596 2.167 -5.990 -1.529 1.00 0.00 H new ATOM 0 HG3 ARG A 596 0.538 -5.806 -0.909 1.00 0.00 H new ATOM 0 HD2 ARG A 596 -0.444 -6.762 -2.856 1.00 0.00 H new ATOM 0 HD3 ARG A 596 1.011 -6.543 -3.807 1.00 0.00 H new ATOM 0 HE ARG A 596 1.879 -8.246 -1.840 1.00 0.00 H new ATOM 0 HH11 ARG A 596 -0.910 -8.262 -4.016 1.00 0.00 H new ATOM 0 HH12 ARG A 596 -1.005 -10.026 -4.062 1.00 0.00 H new ATOM 0 HH21 ARG A 596 1.742 -10.507 -1.908 1.00 0.00 H new ATOM 0 HH22 ARG A 596 0.487 -11.289 -2.876 1.00 0.00 H new ATOM 490 N CYS A 597 3.969 -4.684 -0.877 1.00 0.00 N ATOM 491 CA CYS A 597 5.235 -5.403 -0.817 1.00 0.00 C ATOM 492 C CYS A 597 5.096 -6.779 -1.462 1.00 0.00 C ATOM 493 O CYS A 597 4.060 -7.431 -1.336 1.00 0.00 O ATOM 494 CB CYS A 597 5.693 -5.548 0.636 1.00 0.00 C ATOM 495 SG CYS A 597 7.254 -6.441 0.837 1.00 0.00 S ATOM 0 H CYS A 597 3.458 -4.656 0.005 1.00 0.00 H new ATOM 0 HA CYS A 597 5.984 -4.833 -1.367 1.00 0.00 H new ATOM 0 HB2 CYS A 597 5.797 -4.555 1.073 1.00 0.00 H new ATOM 0 HB3 CYS A 597 4.917 -6.065 1.200 1.00 0.00 H new ATOM 0 HG CYS A 597 8.197 -5.815 0.198 1.00 0.00 H new ATOM 500 N THR A 598 6.143 -7.216 -2.154 1.00 0.00 N ATOM 501 CA THR A 598 6.132 -8.516 -2.815 1.00 0.00 C ATOM 502 C THR A 598 6.852 -9.557 -1.967 1.00 0.00 C ATOM 503 O THR A 598 7.459 -10.491 -2.491 1.00 0.00 O ATOM 504 CB THR A 598 6.789 -8.419 -4.194 1.00 0.00 C ATOM 505 OG1 THR A 598 8.195 -8.303 -4.073 1.00 0.00 O ATOM 506 CG2 THR A 598 6.299 -7.241 -5.009 1.00 0.00 C ATOM 0 H THR A 598 7.009 -6.690 -2.272 1.00 0.00 H new ATOM 0 HA THR A 598 5.094 -8.826 -2.939 1.00 0.00 H new ATOM 0 HB THR A 598 6.512 -9.338 -4.711 1.00 0.00 H new ATOM 0 HG1 THR A 598 8.596 -8.244 -4.965 1.00 0.00 H new ATOM 0 HG21 THR A 598 6.805 -7.231 -5.975 1.00 0.00 H new ATOM 0 HG22 THR A 598 5.223 -7.328 -5.163 1.00 0.00 H new ATOM 0 HG23 THR A 598 6.516 -6.315 -4.477 1.00 0.00 H new ATOM 514 N GLU A 599 6.780 -9.384 -0.653 1.00 0.00 N ATOM 515 CA GLU A 599 7.429 -10.303 0.276 1.00 0.00 C ATOM 516 C GLU A 599 6.543 -10.575 1.490 1.00 0.00 C ATOM 517 O GLU A 599 6.474 -11.704 1.976 1.00 0.00 O ATOM 518 CB GLU A 599 8.776 -9.740 0.733 1.00 0.00 C ATOM 519 CG GLU A 599 9.503 -8.944 -0.340 1.00 0.00 C ATOM 520 CD GLU A 599 10.954 -8.681 0.013 1.00 0.00 C ATOM 521 OE1 GLU A 599 11.747 -9.647 0.029 1.00 0.00 O ATOM 522 OE2 GLU A 599 11.298 -7.508 0.273 1.00 0.00 O ATOM 0 H GLU A 599 6.279 -8.616 -0.206 1.00 0.00 H new ATOM 0 HA GLU A 599 7.595 -11.244 -0.248 1.00 0.00 H new ATOM 0 HB2 GLU A 599 8.617 -9.101 1.601 1.00 0.00 H new ATOM 0 HB3 GLU A 599 9.413 -10.563 1.056 1.00 0.00 H new ATOM 0 HG2 GLU A 599 9.455 -9.486 -1.285 1.00 0.00 H new ATOM 0 HG3 GLU A 599 8.992 -7.993 -0.491 1.00 0.00 H new ATOM 529 N CYS A 600 5.873 -9.536 1.980 1.00 0.00 N ATOM 530 CA CYS A 600 4.999 -9.672 3.140 1.00 0.00 C ATOM 531 C CYS A 600 3.534 -9.504 2.749 1.00 0.00 C ATOM 532 O CYS A 600 2.637 -9.941 3.470 1.00 0.00 O ATOM 533 CB CYS A 600 5.373 -8.644 4.210 1.00 0.00 C ATOM 534 SG CYS A 600 7.151 -8.503 4.509 1.00 0.00 S ATOM 0 H CYS A 600 5.918 -8.593 1.593 1.00 0.00 H new ATOM 0 HA CYS A 600 5.133 -10.676 3.544 1.00 0.00 H new ATOM 0 HB2 CYS A 600 4.987 -7.669 3.912 1.00 0.00 H new ATOM 0 HB3 CYS A 600 4.878 -8.911 5.144 1.00 0.00 H new ATOM 0 HG CYS A 600 7.367 -7.608 5.427 1.00 0.00 H new ATOM 539 N GLY A 601 3.295 -8.865 1.609 1.00 0.00 N ATOM 540 CA GLY A 601 1.935 -8.651 1.154 1.00 0.00 C ATOM 541 C GLY A 601 1.357 -7.335 1.642 1.00 0.00 C ATOM 542 O GLY A 601 0.246 -6.962 1.265 1.00 0.00 O ATOM 0 H GLY A 601 4.018 -8.492 0.993 1.00 0.00 H new ATOM 0 HA2 GLY A 601 1.913 -8.672 0.064 1.00 0.00 H new ATOM 0 HA3 GLY A 601 1.306 -9.471 1.501 1.00 0.00 H new ATOM 546 N VAL A 602 2.110 -6.629 2.482 1.00 0.00 N ATOM 547 CA VAL A 602 1.664 -5.348 3.019 1.00 0.00 C ATOM 548 C VAL A 602 1.278 -4.389 1.898 1.00 0.00 C ATOM 549 O VAL A 602 1.920 -4.361 0.849 1.00 0.00 O ATOM 550 CB VAL A 602 2.756 -4.694 3.893 1.00 0.00 C ATOM 551 CG1 VAL A 602 4.007 -4.403 3.073 1.00 0.00 C ATOM 552 CG2 VAL A 602 2.229 -3.425 4.544 1.00 0.00 C ATOM 0 H VAL A 602 3.032 -6.923 2.805 1.00 0.00 H new ATOM 0 HA VAL A 602 0.789 -5.549 3.637 1.00 0.00 H new ATOM 0 HB VAL A 602 3.028 -5.396 4.681 1.00 0.00 H new ATOM 0 HG11 VAL A 602 4.761 -3.943 3.711 1.00 0.00 H new ATOM 0 HG12 VAL A 602 4.398 -5.334 2.663 1.00 0.00 H new ATOM 0 HG13 VAL A 602 3.758 -3.724 2.258 1.00 0.00 H new ATOM 0 HG21 VAL A 602 3.012 -2.978 5.156 1.00 0.00 H new ATOM 0 HG22 VAL A 602 1.925 -2.719 3.771 1.00 0.00 H new ATOM 0 HG23 VAL A 602 1.372 -3.667 5.172 1.00 0.00 H new ATOM 562 N LYS A 603 0.230 -3.605 2.125 1.00 0.00 N ATOM 563 CA LYS A 603 -0.233 -2.645 1.129 1.00 0.00 C ATOM 564 C LYS A 603 -0.345 -1.249 1.730 1.00 0.00 C ATOM 565 O LYS A 603 -0.774 -1.085 2.872 1.00 0.00 O ATOM 566 CB LYS A 603 -1.587 -3.071 0.561 1.00 0.00 C ATOM 567 CG LYS A 603 -1.708 -4.567 0.337 1.00 0.00 C ATOM 568 CD LYS A 603 -2.101 -4.890 -1.094 1.00 0.00 C ATOM 569 CE LYS A 603 -3.219 -5.921 -1.148 1.00 0.00 C ATOM 570 NZ LYS A 603 -3.166 -6.736 -2.394 1.00 0.00 N ATOM 0 H LYS A 603 -0.314 -3.615 2.988 1.00 0.00 H new ATOM 0 HA LYS A 603 0.500 -2.621 0.323 1.00 0.00 H new ATOM 0 HB2 LYS A 603 -2.375 -2.749 1.242 1.00 0.00 H new ATOM 0 HB3 LYS A 603 -1.753 -2.556 -0.385 1.00 0.00 H new ATOM 0 HG2 LYS A 603 -0.758 -5.048 0.571 1.00 0.00 H new ATOM 0 HG3 LYS A 603 -2.451 -4.979 1.020 1.00 0.00 H new ATOM 0 HD2 LYS A 603 -2.421 -3.978 -1.599 1.00 0.00 H new ATOM 0 HD3 LYS A 603 -1.232 -5.266 -1.635 1.00 0.00 H new ATOM 0 HE2 LYS A 603 -3.148 -6.578 -0.281 1.00 0.00 H new ATOM 0 HE3 LYS A 603 -4.182 -5.415 -1.086 1.00 0.00 H new ATOM 0 HZ1 LYS A 603 -4.047 -7.279 -2.491 1.00 0.00 H new ATOM 0 HZ2 LYS A 603 -3.054 -6.108 -3.215 1.00 0.00 H new ATOM 0 HZ3 LYS A 603 -2.359 -7.391 -2.347 1.00 0.00 H new ATOM 584 N CYS A 604 0.045 -0.247 0.952 1.00 0.00 N ATOM 585 CA CYS A 604 -0.009 1.140 1.401 1.00 0.00 C ATOM 586 C CYS A 604 -0.270 2.081 0.231 1.00 0.00 C ATOM 587 O CYS A 604 -0.358 1.647 -0.918 1.00 0.00 O ATOM 588 CB CYS A 604 1.295 1.528 2.104 1.00 0.00 C ATOM 589 SG CYS A 604 2.772 0.733 1.424 1.00 0.00 S ATOM 0 H CYS A 604 0.403 -0.369 0.005 1.00 0.00 H new ATOM 0 HA CYS A 604 -0.833 1.232 2.109 1.00 0.00 H new ATOM 0 HB2 CYS A 604 1.419 2.609 2.044 1.00 0.00 H new ATOM 0 HB3 CYS A 604 1.214 1.274 3.161 1.00 0.00 H new ATOM 0 HG CYS A 604 2.940 -0.426 1.988 1.00 0.00 H new ATOM 595 N HIS A 605 -0.383 3.371 0.527 1.00 0.00 N ATOM 596 CA HIS A 605 -0.620 4.372 -0.504 1.00 0.00 C ATOM 597 C HIS A 605 0.644 4.587 -1.333 1.00 0.00 C ATOM 598 O HIS A 605 1.689 4.001 -1.047 1.00 0.00 O ATOM 599 CB HIS A 605 -1.073 5.691 0.130 1.00 0.00 C ATOM 600 CG HIS A 605 -2.484 5.657 0.639 1.00 0.00 C ATOM 601 ND1 HIS A 605 -2.803 5.502 1.974 1.00 0.00 N ATOM 602 CD2 HIS A 605 -3.666 5.754 -0.016 1.00 0.00 C ATOM 603 CE1 HIS A 605 -4.116 5.505 2.117 1.00 0.00 C ATOM 604 NE2 HIS A 605 -4.663 5.658 0.926 1.00 0.00 N ATOM 0 H HIS A 605 -0.314 3.747 1.473 1.00 0.00 H new ATOM 0 HA HIS A 605 -1.411 4.014 -1.163 1.00 0.00 H new ATOM 0 HB2 HIS A 605 -0.404 5.937 0.954 1.00 0.00 H new ATOM 0 HB3 HIS A 605 -0.980 6.490 -0.606 1.00 0.00 H new ATOM 0 HD1 HIS A 605 -2.129 5.401 2.732 1.00 0.00 H new ATOM 0 HD2 HIS A 605 -3.800 5.883 -1.080 1.00 0.00 H new ATOM 0 HE1 HIS A 605 -4.651 5.400 3.050 1.00 0.00 H new ATOM 612 N GLU A 606 0.544 5.418 -2.364 1.00 0.00 N ATOM 613 CA GLU A 606 1.683 5.694 -3.236 1.00 0.00 C ATOM 614 C GLU A 606 2.808 6.397 -2.481 1.00 0.00 C ATOM 615 O GLU A 606 3.986 6.162 -2.748 1.00 0.00 O ATOM 616 CB GLU A 606 1.242 6.548 -4.426 1.00 0.00 C ATOM 617 CG GLU A 606 2.273 6.615 -5.543 1.00 0.00 C ATOM 618 CD GLU A 606 2.156 7.880 -6.369 1.00 0.00 C ATOM 619 OE1 GLU A 606 1.250 7.948 -7.226 1.00 0.00 O ATOM 620 OE2 GLU A 606 2.969 8.803 -6.159 1.00 0.00 O ATOM 0 H GLU A 606 -0.312 5.912 -2.617 1.00 0.00 H new ATOM 0 HA GLU A 606 2.064 4.739 -3.597 1.00 0.00 H new ATOM 0 HB2 GLU A 606 0.311 6.146 -4.826 1.00 0.00 H new ATOM 0 HB3 GLU A 606 1.029 7.559 -4.078 1.00 0.00 H new ATOM 0 HG2 GLU A 606 3.273 6.557 -5.113 1.00 0.00 H new ATOM 0 HG3 GLU A 606 2.155 5.748 -6.194 1.00 0.00 H new ATOM 627 N LYS A 607 2.443 7.264 -1.543 1.00 0.00 N ATOM 628 CA LYS A 607 3.431 8.002 -0.760 1.00 0.00 C ATOM 629 C LYS A 607 3.804 7.246 0.513 1.00 0.00 C ATOM 630 O LYS A 607 4.977 7.166 0.883 1.00 0.00 O ATOM 631 CB LYS A 607 2.890 9.388 -0.402 1.00 0.00 C ATOM 632 CG LYS A 607 3.863 10.233 0.405 1.00 0.00 C ATOM 633 CD LYS A 607 4.759 11.069 -0.495 1.00 0.00 C ATOM 634 CE LYS A 607 6.230 10.757 -0.267 1.00 0.00 C ATOM 635 NZ LYS A 607 6.998 10.735 -1.542 1.00 0.00 N ATOM 0 H LYS A 607 1.473 7.474 -1.306 1.00 0.00 H new ATOM 0 HA LYS A 607 4.329 8.110 -1.368 1.00 0.00 H new ATOM 0 HB2 LYS A 607 2.637 9.918 -1.320 1.00 0.00 H new ATOM 0 HB3 LYS A 607 1.966 9.273 0.165 1.00 0.00 H new ATOM 0 HG2 LYS A 607 3.307 10.888 1.076 1.00 0.00 H new ATOM 0 HG3 LYS A 607 4.477 9.585 1.030 1.00 0.00 H new ATOM 0 HD2 LYS A 607 4.504 10.882 -1.538 1.00 0.00 H new ATOM 0 HD3 LYS A 607 4.578 12.127 -0.308 1.00 0.00 H new ATOM 0 HE2 LYS A 607 6.659 11.502 0.402 1.00 0.00 H new ATOM 0 HE3 LYS A 607 6.323 9.791 0.230 1.00 0.00 H new ATOM 0 HZ1 LYS A 607 7.996 10.519 -1.343 1.00 0.00 H new ATOM 0 HZ2 LYS A 607 6.605 10.006 -2.171 1.00 0.00 H new ATOM 0 HZ3 LYS A 607 6.931 11.664 -2.004 1.00 0.00 H new ATOM 649 N CYS A 608 2.798 6.699 1.183 1.00 0.00 N ATOM 650 CA CYS A 608 3.013 5.956 2.420 1.00 0.00 C ATOM 651 C CYS A 608 4.018 4.822 2.228 1.00 0.00 C ATOM 652 O CYS A 608 4.632 4.361 3.190 1.00 0.00 O ATOM 653 CB CYS A 608 1.689 5.398 2.938 1.00 0.00 C ATOM 654 SG CYS A 608 0.689 6.606 3.837 1.00 0.00 S ATOM 0 H CYS A 608 1.822 6.756 0.891 1.00 0.00 H new ATOM 0 HA CYS A 608 3.425 6.648 3.154 1.00 0.00 H new ATOM 0 HB2 CYS A 608 1.112 5.017 2.095 1.00 0.00 H new ATOM 0 HB3 CYS A 608 1.894 4.551 3.593 1.00 0.00 H new ATOM 0 HG CYS A 608 1.033 6.607 5.091 1.00 0.00 H new ATOM 659 N GLN A 609 4.188 4.376 0.986 1.00 0.00 N ATOM 660 CA GLN A 609 5.126 3.297 0.689 1.00 0.00 C ATOM 661 C GLN A 609 6.515 3.625 1.228 1.00 0.00 C ATOM 662 O GLN A 609 7.211 2.756 1.755 1.00 0.00 O ATOM 663 CB GLN A 609 5.186 3.037 -0.822 1.00 0.00 C ATOM 664 CG GLN A 609 5.981 4.078 -1.597 1.00 0.00 C ATOM 665 CD GLN A 609 6.162 3.704 -3.056 1.00 0.00 C ATOM 666 OE1 GLN A 609 7.028 2.899 -3.399 1.00 0.00 O ATOM 667 NE2 GLN A 609 5.344 4.289 -3.923 1.00 0.00 N ATOM 0 H GLN A 609 3.692 4.742 0.174 1.00 0.00 H new ATOM 0 HA GLN A 609 4.772 2.392 1.183 1.00 0.00 H new ATOM 0 HB2 GLN A 609 5.627 2.055 -0.994 1.00 0.00 H new ATOM 0 HB3 GLN A 609 4.170 3.003 -1.215 1.00 0.00 H new ATOM 0 HG2 GLN A 609 5.473 5.040 -1.532 1.00 0.00 H new ATOM 0 HG3 GLN A 609 6.960 4.202 -1.133 1.00 0.00 H new ATOM 0 HE21 GLN A 609 4.641 4.950 -3.594 1.00 0.00 H new ATOM 0 HE22 GLN A 609 5.419 4.077 -4.918 1.00 0.00 H new ATOM 676 N ASP A 610 6.907 4.888 1.100 1.00 0.00 N ATOM 677 CA ASP A 610 8.206 5.337 1.581 1.00 0.00 C ATOM 678 C ASP A 610 8.140 5.660 3.071 1.00 0.00 C ATOM 679 O ASP A 610 9.114 5.479 3.800 1.00 0.00 O ATOM 680 CB ASP A 610 8.670 6.567 0.795 1.00 0.00 C ATOM 681 CG ASP A 610 10.019 6.356 0.136 1.00 0.00 C ATOM 682 OD1 ASP A 610 11.007 6.127 0.865 1.00 0.00 O ATOM 683 OD2 ASP A 610 10.086 6.418 -1.110 1.00 0.00 O ATOM 0 H ASP A 610 6.342 5.619 0.667 1.00 0.00 H new ATOM 0 HA ASP A 610 8.926 4.533 1.430 1.00 0.00 H new ATOM 0 HB2 ASP A 610 7.930 6.808 0.032 1.00 0.00 H new ATOM 0 HB3 ASP A 610 8.727 7.424 1.466 1.00 0.00 H new ATOM 688 N LEU A 611 6.981 6.138 3.513 1.00 0.00 N ATOM 689 CA LEU A 611 6.784 6.486 4.915 1.00 0.00 C ATOM 690 C LEU A 611 6.724 5.235 5.786 1.00 0.00 C ATOM 691 O LEU A 611 7.110 5.261 6.955 1.00 0.00 O ATOM 692 CB LEU A 611 5.498 7.298 5.085 1.00 0.00 C ATOM 693 CG LEU A 611 5.452 8.604 4.292 1.00 0.00 C ATOM 694 CD1 LEU A 611 4.020 8.946 3.909 1.00 0.00 C ATOM 695 CD2 LEU A 611 6.079 9.734 5.094 1.00 0.00 C ATOM 0 H LEU A 611 6.165 6.293 2.921 1.00 0.00 H new ATOM 0 HA LEU A 611 7.634 7.089 5.234 1.00 0.00 H new ATOM 0 HB2 LEU A 611 4.652 6.679 4.786 1.00 0.00 H new ATOM 0 HB3 LEU A 611 5.367 7.527 6.143 1.00 0.00 H new ATOM 0 HG LEU A 611 6.028 8.473 3.376 1.00 0.00 H new ATOM 0 HD11 LEU A 611 4.007 9.879 3.345 1.00 0.00 H new ATOM 0 HD12 LEU A 611 3.606 8.145 3.296 1.00 0.00 H new ATOM 0 HD13 LEU A 611 3.419 9.059 4.811 1.00 0.00 H new ATOM 0 HD21 LEU A 611 6.038 10.657 4.515 1.00 0.00 H new ATOM 0 HD22 LEU A 611 5.531 9.866 6.027 1.00 0.00 H new ATOM 0 HD23 LEU A 611 7.118 9.490 5.315 1.00 0.00 H new