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 63:sc= 1.33 USER MOD Set 1.2: A 600 CYS SG : rot 180:sc= 0 USER MOD Set 2.1: A 580 CYS SG : rot -167:sc= -0.285 USER MOD Set 2.2: A 583 CYS SG : rot -100:sc= 0.573 USER MOD Set 2.3: A 605 HIS : no HE2:sc= -5.56! C(o=-3.1!,f=-3.1!) USER MOD Set 2.4: A 608 CYS SG : rot -93:sc= 2.16 USER MOD Set 3.1: A 568 ASN : amide:sc= 0 X(o=-0.4,f=-0.41) USER MOD Set 3.2: A 598 THR OG1 : rot 180:sc= -0.405 USER MOD Single : A 573 THR OG1 : rot 180:sc= 0 USER MOD Single : A 575 THR OG1 : rot 180:sc= 0.0249 USER MOD Single : A 576 THR OG1 : rot 180:sc= 0 USER MOD Single : A 578 THR OG1 : rot 61:sc= 0.795 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 X(o=0,f=-0.27) USER MOD Single : A 595 MET CE :methyl -173:sc= -6.94! (180deg=-7.98!) USER MOD Single : A 603 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.0377) USER MOD Single : A 604 CYS SG : rot -94:sc= -1.57 USER MOD Single : A 607 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 609 GLN : amide:sc= -0.699 X(o=-0.7,f=-0.95) USER MOD ----------------------------------------------------------------- ATOM 35 N ASN A 568 9.603 -4.708 -0.633 1.00 0.00 N ATOM 36 CA ASN A 568 9.591 -4.626 -2.088 1.00 0.00 C ATOM 37 C ASN A 568 8.246 -4.095 -2.570 1.00 0.00 C ATOM 38 O ASN A 568 7.508 -4.780 -3.281 1.00 0.00 O ATOM 39 CB ASN A 568 9.874 -5.999 -2.702 1.00 0.00 C ATOM 40 CG ASN A 568 10.823 -5.922 -3.882 1.00 0.00 C ATOM 41 OD1 ASN A 568 12.000 -5.598 -3.724 1.00 0.00 O ATOM 42 ND2 ASN A 568 10.316 -6.220 -5.071 1.00 0.00 N ATOM 0 HA ASN A 568 10.374 -3.938 -2.407 1.00 0.00 H new ATOM 0 HB2 ASN A 568 10.298 -6.654 -1.941 1.00 0.00 H new ATOM 0 HB3 ASN A 568 8.935 -6.450 -3.023 1.00 0.00 H new ATOM 0 HD21 ASN A 568 10.908 -6.186 -5.901 1.00 0.00 H new ATOM 0 HD22 ASN A 568 9.334 -6.484 -5.155 1.00 0.00 H new ATOM 49 N PHE A 569 7.931 -2.872 -2.164 1.00 0.00 N ATOM 50 CA PHE A 569 6.674 -2.239 -2.531 1.00 0.00 C ATOM 51 C PHE A 569 6.558 -2.056 -4.039 1.00 0.00 C ATOM 52 O PHE A 569 7.390 -1.397 -4.663 1.00 0.00 O ATOM 53 CB PHE A 569 6.544 -0.888 -1.828 1.00 0.00 C ATOM 54 CG PHE A 569 6.187 -1.005 -0.375 1.00 0.00 C ATOM 55 CD1 PHE A 569 5.064 -1.712 0.018 1.00 0.00 C ATOM 56 CD2 PHE A 569 6.971 -0.405 0.595 1.00 0.00 C ATOM 57 CE1 PHE A 569 4.729 -1.820 1.354 1.00 0.00 C ATOM 58 CE2 PHE A 569 6.642 -0.507 1.934 1.00 0.00 C ATOM 59 CZ PHE A 569 5.519 -1.215 2.313 1.00 0.00 C ATOM 0 H PHE A 569 8.534 -2.296 -1.576 1.00 0.00 H new ATOM 0 HA PHE A 569 5.864 -2.894 -2.211 1.00 0.00 H new ATOM 0 HB2 PHE A 569 7.485 -0.346 -1.921 1.00 0.00 H new ATOM 0 HB3 PHE A 569 5.783 -0.295 -2.335 1.00 0.00 H new ATOM 0 HD1 PHE A 569 4.442 -2.185 -0.728 1.00 0.00 H new ATOM 0 HD2 PHE A 569 7.850 0.150 0.302 1.00 0.00 H new ATOM 0 HE1 PHE A 569 3.851 -2.376 1.648 1.00 0.00 H new ATOM 0 HE2 PHE A 569 7.262 -0.034 2.681 1.00 0.00 H new ATOM 0 HZ PHE A 569 5.258 -1.296 3.358 1.00 0.00 H new ATOM 69 N GLU A 570 5.510 -2.636 -4.613 1.00 0.00 N ATOM 70 CA GLU A 570 5.264 -2.535 -6.045 1.00 0.00 C ATOM 71 C GLU A 570 3.908 -1.886 -6.301 1.00 0.00 C ATOM 72 O GLU A 570 3.005 -1.970 -5.469 1.00 0.00 O ATOM 73 CB GLU A 570 5.315 -3.920 -6.696 1.00 0.00 C ATOM 74 CG GLU A 570 4.182 -4.840 -6.270 1.00 0.00 C ATOM 75 CD GLU A 570 3.051 -4.878 -7.278 1.00 0.00 C ATOM 76 OE1 GLU A 570 3.175 -5.610 -8.281 1.00 0.00 O ATOM 77 OE2 GLU A 570 2.041 -4.174 -7.065 1.00 0.00 O ATOM 0 H GLU A 570 4.815 -3.183 -4.105 1.00 0.00 H new ATOM 0 HA GLU A 570 6.043 -1.914 -6.487 1.00 0.00 H new ATOM 0 HB2 GLU A 570 5.288 -3.803 -7.779 1.00 0.00 H new ATOM 0 HB3 GLU A 570 6.266 -4.392 -6.450 1.00 0.00 H new ATOM 0 HG2 GLU A 570 4.571 -5.848 -6.128 1.00 0.00 H new ATOM 0 HG3 GLU A 570 3.794 -4.510 -5.306 1.00 0.00 H new ATOM 84 N VAL A 571 3.771 -1.233 -7.448 1.00 0.00 N ATOM 85 CA VAL A 571 2.522 -0.570 -7.795 1.00 0.00 C ATOM 86 C VAL A 571 1.378 -1.571 -7.908 1.00 0.00 C ATOM 87 O VAL A 571 1.285 -2.319 -8.880 1.00 0.00 O ATOM 88 CB VAL A 571 2.644 0.206 -9.119 1.00 0.00 C ATOM 89 CG1 VAL A 571 1.403 1.054 -9.358 1.00 0.00 C ATOM 90 CG2 VAL A 571 3.898 1.069 -9.119 1.00 0.00 C ATOM 0 H VAL A 571 4.506 -1.149 -8.150 1.00 0.00 H new ATOM 0 HA VAL A 571 2.306 0.133 -6.990 1.00 0.00 H new ATOM 0 HB VAL A 571 2.726 -0.513 -9.934 1.00 0.00 H new ATOM 0 HG11 VAL A 571 1.508 1.595 -10.298 1.00 0.00 H new ATOM 0 HG12 VAL A 571 0.525 0.409 -9.406 1.00 0.00 H new ATOM 0 HG13 VAL A 571 1.286 1.766 -8.541 1.00 0.00 H new ATOM 0 HG21 VAL A 571 3.967 1.610 -10.063 1.00 0.00 H new ATOM 0 HG22 VAL A 571 3.850 1.781 -8.295 1.00 0.00 H new ATOM 0 HG23 VAL A 571 4.776 0.435 -8.999 1.00 0.00 H new ATOM 100 N TRP A 572 0.508 -1.575 -6.903 1.00 0.00 N ATOM 101 CA TRP A 572 -0.638 -2.476 -6.881 1.00 0.00 C ATOM 102 C TRP A 572 -1.934 -1.681 -6.752 1.00 0.00 C ATOM 103 O TRP A 572 -2.062 -0.823 -5.878 1.00 0.00 O ATOM 104 CB TRP A 572 -0.501 -3.480 -5.724 1.00 0.00 C ATOM 105 CG TRP A 572 -1.805 -3.847 -5.075 1.00 0.00 C ATOM 106 CD1 TRP A 572 -2.604 -4.911 -5.383 1.00 0.00 C ATOM 107 CD2 TRP A 572 -2.462 -3.145 -4.014 1.00 0.00 C ATOM 108 NE1 TRP A 572 -3.717 -4.913 -4.576 1.00 0.00 N ATOM 109 CE2 TRP A 572 -3.652 -3.839 -3.727 1.00 0.00 C ATOM 110 CE3 TRP A 572 -2.157 -1.997 -3.276 1.00 0.00 C ATOM 111 CZ2 TRP A 572 -4.537 -3.420 -2.735 1.00 0.00 C ATOM 112 CZ3 TRP A 572 -3.037 -1.585 -2.294 1.00 0.00 C ATOM 113 CH2 TRP A 572 -4.214 -2.295 -2.032 1.00 0.00 C ATOM 0 H TRP A 572 0.576 -0.962 -6.091 1.00 0.00 H new ATOM 0 HA TRP A 572 -0.667 -3.031 -7.819 1.00 0.00 H new ATOM 0 HB2 TRP A 572 -0.025 -4.387 -6.098 1.00 0.00 H new ATOM 0 HB3 TRP A 572 0.163 -3.060 -4.969 1.00 0.00 H new ATOM 0 HD1 TRP A 572 -2.393 -5.643 -6.148 1.00 0.00 H new ATOM 0 HE1 TRP A 572 -4.469 -5.602 -4.604 1.00 0.00 H new ATOM 0 HE3 TRP A 572 -1.251 -1.443 -3.470 1.00 0.00 H new ATOM 0 HZ2 TRP A 572 -5.446 -3.966 -2.530 1.00 0.00 H new ATOM 0 HZ3 TRP A 572 -2.813 -0.699 -1.718 1.00 0.00 H new ATOM 0 HH2 TRP A 572 -4.881 -1.946 -1.258 1.00 0.00 H new ATOM 124 N THR A 573 -2.895 -1.972 -7.621 1.00 0.00 N ATOM 125 CA THR A 573 -4.176 -1.280 -7.591 1.00 0.00 C ATOM 126 C THR A 573 -5.178 -2.032 -6.725 1.00 0.00 C ATOM 127 O THR A 573 -5.502 -3.189 -6.994 1.00 0.00 O ATOM 128 CB THR A 573 -4.732 -1.105 -9.005 1.00 0.00 C ATOM 129 OG1 THR A 573 -3.720 -0.659 -9.890 1.00 0.00 O ATOM 130 CG2 THR A 573 -5.876 -0.116 -9.076 1.00 0.00 C ATOM 0 H THR A 573 -2.812 -2.679 -8.351 1.00 0.00 H new ATOM 0 HA THR A 573 -4.012 -0.294 -7.156 1.00 0.00 H new ATOM 0 HB THR A 573 -5.103 -2.088 -9.296 1.00 0.00 H new ATOM 0 HG1 THR A 573 -4.095 -0.555 -10.790 1.00 0.00 H new ATOM 0 HG21 THR A 573 -6.225 -0.037 -10.105 1.00 0.00 H new ATOM 0 HG22 THR A 573 -6.693 -0.458 -8.441 1.00 0.00 H new ATOM 0 HG23 THR A 573 -5.534 0.861 -8.733 1.00 0.00 H new ATOM 138 N ALA A 574 -5.663 -1.366 -5.683 1.00 0.00 N ATOM 139 CA ALA A 574 -6.627 -1.969 -4.774 1.00 0.00 C ATOM 140 C ALA A 574 -7.929 -2.299 -5.494 1.00 0.00 C ATOM 141 O ALA A 574 -8.692 -1.406 -5.856 1.00 0.00 O ATOM 142 CB ALA A 574 -6.893 -1.042 -3.596 1.00 0.00 C ATOM 0 H ALA A 574 -5.403 -0.408 -5.448 1.00 0.00 H new ATOM 0 HA ALA A 574 -6.203 -2.901 -4.401 1.00 0.00 H new ATOM 0 HB1 ALA A 574 -7.616 -1.505 -2.924 1.00 0.00 H new ATOM 0 HB2 ALA A 574 -5.962 -0.861 -3.058 1.00 0.00 H new ATOM 0 HB3 ALA A 574 -7.292 -0.095 -3.961 1.00 0.00 H new ATOM 148 N THR A 575 -8.186 -3.588 -5.691 1.00 0.00 N ATOM 149 CA THR A 575 -9.407 -4.023 -6.357 1.00 0.00 C ATOM 150 C THR A 575 -10.613 -3.779 -5.454 1.00 0.00 C ATOM 151 O THR A 575 -11.735 -3.600 -5.926 1.00 0.00 O ATOM 152 CB THR A 575 -9.314 -5.503 -6.728 1.00 0.00 C ATOM 153 OG1 THR A 575 -8.791 -6.260 -5.650 1.00 0.00 O ATOM 154 CG2 THR A 575 -8.438 -5.757 -7.936 1.00 0.00 C ATOM 0 H THR A 575 -7.568 -4.346 -5.400 1.00 0.00 H new ATOM 0 HA THR A 575 -9.530 -3.444 -7.272 1.00 0.00 H new ATOM 0 HB THR A 575 -10.333 -5.809 -6.964 1.00 0.00 H new ATOM 0 HG1 THR A 575 -8.741 -7.204 -5.907 1.00 0.00 H new ATOM 0 HG21 THR A 575 -8.412 -6.826 -8.149 1.00 0.00 H new ATOM 0 HG22 THR A 575 -8.843 -5.225 -8.797 1.00 0.00 H new ATOM 0 HG23 THR A 575 -7.427 -5.403 -7.733 1.00 0.00 H new ATOM 162 N THR A 576 -10.360 -3.762 -4.148 1.00 0.00 N ATOM 163 CA THR A 576 -11.403 -3.527 -3.159 1.00 0.00 C ATOM 164 C THR A 576 -10.872 -2.619 -2.053 1.00 0.00 C ATOM 165 O THR A 576 -9.660 -2.480 -1.888 1.00 0.00 O ATOM 166 CB THR A 576 -11.882 -4.853 -2.566 1.00 0.00 C ATOM 167 OG1 THR A 576 -10.782 -5.679 -2.228 1.00 0.00 O ATOM 168 CG2 THR A 576 -12.775 -5.639 -3.502 1.00 0.00 C ATOM 0 H THR A 576 -9.433 -3.910 -3.750 1.00 0.00 H new ATOM 0 HA THR A 576 -12.247 -3.040 -3.646 1.00 0.00 H new ATOM 0 HB THR A 576 -12.458 -4.582 -1.681 1.00 0.00 H new ATOM 0 HG1 THR A 576 -11.110 -6.521 -1.849 1.00 0.00 H new ATOM 0 HG21 THR A 576 -13.079 -6.568 -3.020 1.00 0.00 H new ATOM 0 HG22 THR A 576 -13.659 -5.049 -3.743 1.00 0.00 H new ATOM 0 HG23 THR A 576 -12.231 -5.867 -4.418 1.00 0.00 H new ATOM 176 N PRO A 577 -11.767 -1.983 -1.277 1.00 0.00 N ATOM 177 CA PRO A 577 -11.365 -1.087 -0.190 1.00 0.00 C ATOM 178 C PRO A 577 -10.232 -1.667 0.654 1.00 0.00 C ATOM 179 O PRO A 577 -10.420 -2.647 1.375 1.00 0.00 O ATOM 180 CB PRO A 577 -12.639 -0.961 0.640 1.00 0.00 C ATOM 181 CG PRO A 577 -13.746 -1.133 -0.344 1.00 0.00 C ATOM 182 CD PRO A 577 -13.235 -2.084 -1.398 1.00 0.00 C ATOM 0 HA PRO A 577 -10.981 -0.137 -0.561 1.00 0.00 H new ATOM 0 HB2 PRO A 577 -12.681 -1.721 1.421 1.00 0.00 H new ATOM 0 HB3 PRO A 577 -12.696 0.008 1.135 1.00 0.00 H new ATOM 0 HG2 PRO A 577 -14.637 -1.532 0.140 1.00 0.00 H new ATOM 0 HG3 PRO A 577 -14.025 -0.176 -0.786 1.00 0.00 H new ATOM 0 HD2 PRO A 577 -13.582 -3.102 -1.221 1.00 0.00 H new ATOM 0 HD3 PRO A 577 -13.575 -1.799 -2.394 1.00 0.00 H new ATOM 190 N THR A 578 -9.055 -1.058 0.554 1.00 0.00 N ATOM 191 CA THR A 578 -7.890 -1.516 1.305 1.00 0.00 C ATOM 192 C THR A 578 -7.284 -0.378 2.125 1.00 0.00 C ATOM 193 O THR A 578 -7.125 0.738 1.634 1.00 0.00 O ATOM 194 CB THR A 578 -6.842 -2.107 0.355 1.00 0.00 C ATOM 195 OG1 THR A 578 -7.361 -3.241 -0.316 1.00 0.00 O ATOM 196 CG2 THR A 578 -5.570 -2.535 1.055 1.00 0.00 C ATOM 0 H THR A 578 -8.882 -0.246 -0.039 1.00 0.00 H new ATOM 0 HA THR A 578 -8.216 -2.294 1.996 1.00 0.00 H new ATOM 0 HB THR A 578 -6.601 -1.306 -0.343 1.00 0.00 H new ATOM 0 HG1 THR A 578 -8.142 -2.978 -0.847 1.00 0.00 H new ATOM 0 HG21 THR A 578 -4.872 -2.944 0.324 1.00 0.00 H new ATOM 0 HG22 THR A 578 -5.118 -1.674 1.546 1.00 0.00 H new ATOM 0 HG23 THR A 578 -5.803 -3.296 1.800 1.00 0.00 H new ATOM 204 N TYR A 579 -6.951 -0.672 3.379 1.00 0.00 N ATOM 205 CA TYR A 579 -6.365 0.320 4.277 1.00 0.00 C ATOM 206 C TYR A 579 -4.844 0.345 4.153 1.00 0.00 C ATOM 207 O TYR A 579 -4.229 -0.642 3.747 1.00 0.00 O ATOM 208 CB TYR A 579 -6.759 0.014 5.724 1.00 0.00 C ATOM 209 CG TYR A 579 -8.254 -0.035 5.941 1.00 0.00 C ATOM 210 CD1 TYR A 579 -9.070 0.985 5.475 1.00 0.00 C ATOM 211 CD2 TYR A 579 -8.848 -1.100 6.606 1.00 0.00 C ATOM 212 CE1 TYR A 579 -10.436 0.949 5.663 1.00 0.00 C ATOM 213 CE2 TYR A 579 -10.216 -1.144 6.799 1.00 0.00 C ATOM 214 CZ TYR A 579 -11.006 -0.118 6.326 1.00 0.00 C ATOM 215 OH TYR A 579 -12.368 -0.160 6.516 1.00 0.00 O ATOM 0 H TYR A 579 -7.078 -1.593 3.798 1.00 0.00 H new ATOM 0 HA TYR A 579 -6.749 1.300 3.994 1.00 0.00 H new ATOM 0 HB2 TYR A 579 -6.325 -0.942 6.016 1.00 0.00 H new ATOM 0 HB3 TYR A 579 -6.329 0.772 6.378 1.00 0.00 H new ATOM 0 HD1 TYR A 579 -8.628 1.822 4.956 1.00 0.00 H new ATOM 0 HD2 TYR A 579 -8.232 -1.905 6.978 1.00 0.00 H new ATOM 0 HE1 TYR A 579 -11.056 1.752 5.293 1.00 0.00 H new ATOM 0 HE2 TYR A 579 -10.664 -1.978 7.318 1.00 0.00 H new ATOM 0 HH TYR A 579 -12.606 -0.979 6.999 1.00 0.00 H new ATOM 225 N CYS A 580 -4.245 1.477 4.510 1.00 0.00 N ATOM 226 CA CYS A 580 -2.796 1.634 4.446 1.00 0.00 C ATOM 227 C CYS A 580 -2.136 1.104 5.713 1.00 0.00 C ATOM 228 O CYS A 580 -2.483 1.503 6.821 1.00 0.00 O ATOM 229 CB CYS A 580 -2.433 3.106 4.245 1.00 0.00 C ATOM 230 SG CYS A 580 -0.680 3.398 3.921 1.00 0.00 S ATOM 0 H CYS A 580 -4.742 2.301 4.847 1.00 0.00 H new ATOM 0 HA CYS A 580 -2.428 1.056 3.598 1.00 0.00 H new ATOM 0 HB2 CYS A 580 -3.016 3.502 3.413 1.00 0.00 H new ATOM 0 HB3 CYS A 580 -2.725 3.665 5.134 1.00 0.00 H new ATOM 0 HG CYS A 580 -0.422 4.666 4.043 1.00 0.00 H new ATOM 235 N TYR A 581 -1.176 0.203 5.542 1.00 0.00 N ATOM 236 CA TYR A 581 -0.464 -0.378 6.675 1.00 0.00 C ATOM 237 C TYR A 581 0.369 0.677 7.405 1.00 0.00 C ATOM 238 O TYR A 581 0.880 0.426 8.497 1.00 0.00 O ATOM 239 CB TYR A 581 0.440 -1.515 6.197 1.00 0.00 C ATOM 240 CG TYR A 581 0.302 -2.781 7.011 1.00 0.00 C ATOM 241 CD1 TYR A 581 -0.901 -3.473 7.056 1.00 0.00 C ATOM 242 CD2 TYR A 581 1.375 -3.282 7.736 1.00 0.00 C ATOM 243 CE1 TYR A 581 -1.031 -4.629 7.799 1.00 0.00 C ATOM 244 CE2 TYR A 581 1.254 -4.439 8.482 1.00 0.00 C ATOM 245 CZ TYR A 581 0.048 -5.109 8.510 1.00 0.00 C ATOM 246 OH TYR A 581 -0.077 -6.261 9.253 1.00 0.00 O ATOM 0 H TYR A 581 -0.873 -0.141 4.631 1.00 0.00 H new ATOM 0 HA TYR A 581 -1.203 -0.771 7.373 1.00 0.00 H new ATOM 0 HB2 TYR A 581 0.211 -1.736 5.155 1.00 0.00 H new ATOM 0 HB3 TYR A 581 1.477 -1.182 6.231 1.00 0.00 H new ATOM 0 HD1 TYR A 581 -1.749 -3.101 6.500 1.00 0.00 H new ATOM 0 HD2 TYR A 581 2.320 -2.759 7.717 1.00 0.00 H new ATOM 0 HE1 TYR A 581 -1.974 -5.155 7.823 1.00 0.00 H new ATOM 0 HE2 TYR A 581 2.098 -4.817 9.040 1.00 0.00 H new ATOM 0 HH TYR A 581 0.776 -6.462 9.692 1.00 0.00 H new ATOM 256 N GLU A 582 0.512 1.849 6.794 1.00 0.00 N ATOM 257 CA GLU A 582 1.294 2.931 7.385 1.00 0.00 C ATOM 258 C GLU A 582 0.430 3.857 8.239 1.00 0.00 C ATOM 259 O GLU A 582 0.703 4.057 9.423 1.00 0.00 O ATOM 260 CB GLU A 582 1.991 3.738 6.287 1.00 0.00 C ATOM 261 CG GLU A 582 3.024 4.722 6.813 1.00 0.00 C ATOM 262 CD GLU A 582 2.395 5.957 7.427 1.00 0.00 C ATOM 263 OE1 GLU A 582 1.995 6.862 6.664 1.00 0.00 O ATOM 264 OE2 GLU A 582 2.301 6.020 8.671 1.00 0.00 O ATOM 0 H GLU A 582 0.097 2.074 5.890 1.00 0.00 H new ATOM 0 HA GLU A 582 2.041 2.477 8.036 1.00 0.00 H new ATOM 0 HB2 GLU A 582 2.477 3.050 5.596 1.00 0.00 H new ATOM 0 HB3 GLU A 582 1.239 4.284 5.717 1.00 0.00 H new ATOM 0 HG2 GLU A 582 3.645 4.226 7.559 1.00 0.00 H new ATOM 0 HG3 GLU A 582 3.683 5.022 5.998 1.00 0.00 H new ATOM 271 N CYS A 583 -0.603 4.438 7.632 1.00 0.00 N ATOM 272 CA CYS A 583 -1.486 5.359 8.344 1.00 0.00 C ATOM 273 C CYS A 583 -2.894 4.790 8.521 1.00 0.00 C ATOM 274 O CYS A 583 -3.808 5.506 8.932 1.00 0.00 O ATOM 275 CB CYS A 583 -1.561 6.692 7.598 1.00 0.00 C ATOM 276 SG CYS A 583 -2.194 6.558 5.909 1.00 0.00 S ATOM 0 H CYS A 583 -0.848 4.288 6.653 1.00 0.00 H new ATOM 0 HA CYS A 583 -1.063 5.510 9.337 1.00 0.00 H new ATOM 0 HB2 CYS A 583 -2.198 7.375 8.160 1.00 0.00 H new ATOM 0 HB3 CYS A 583 -0.566 7.136 7.568 1.00 0.00 H new ATOM 0 HG CYS A 583 -1.201 6.582 5.070 1.00 0.00 H new ATOM 281 N GLU A 584 -3.070 3.508 8.213 1.00 0.00 N ATOM 282 CA GLU A 584 -4.377 2.866 8.347 1.00 0.00 C ATOM 283 C GLU A 584 -5.464 3.695 7.666 1.00 0.00 C ATOM 284 O GLU A 584 -6.501 3.989 8.263 1.00 0.00 O ATOM 285 CB GLU A 584 -4.719 2.666 9.825 1.00 0.00 C ATOM 286 CG GLU A 584 -3.852 1.626 10.514 1.00 0.00 C ATOM 287 CD GLU A 584 -4.583 0.318 10.746 1.00 0.00 C ATOM 288 OE1 GLU A 584 -4.755 -0.447 9.773 1.00 0.00 O ATOM 289 OE2 GLU A 584 -4.985 0.058 11.899 1.00 0.00 O ATOM 0 H GLU A 584 -2.330 2.895 7.871 1.00 0.00 H new ATOM 0 HA GLU A 584 -4.330 1.893 7.857 1.00 0.00 H new ATOM 0 HB2 GLU A 584 -4.614 3.618 10.346 1.00 0.00 H new ATOM 0 HB3 GLU A 584 -5.765 2.370 9.911 1.00 0.00 H new ATOM 0 HG2 GLU A 584 -2.965 1.440 9.909 1.00 0.00 H new ATOM 0 HG3 GLU A 584 -3.509 2.021 11.470 1.00 0.00 H new ATOM 296 N GLY A 585 -5.217 4.073 6.416 1.00 0.00 N ATOM 297 CA GLY A 585 -6.179 4.871 5.679 1.00 0.00 C ATOM 298 C GLY A 585 -6.624 4.216 4.385 1.00 0.00 C ATOM 299 O GLY A 585 -5.809 3.942 3.504 1.00 0.00 O ATOM 0 H GLY A 585 -4.368 3.841 5.900 1.00 0.00 H new ATOM 0 HA2 GLY A 585 -7.051 5.051 6.308 1.00 0.00 H new ATOM 0 HA3 GLY A 585 -5.741 5.844 5.456 1.00 0.00 H new ATOM 303 N LEU A 586 -7.926 3.975 4.273 1.00 0.00 N ATOM 304 CA LEU A 586 -8.507 3.357 3.085 1.00 0.00 C ATOM 305 C LEU A 586 -7.973 3.997 1.806 1.00 0.00 C ATOM 306 O LEU A 586 -7.950 5.220 1.674 1.00 0.00 O ATOM 307 CB LEU A 586 -10.029 3.486 3.131 1.00 0.00 C ATOM 308 CG LEU A 586 -10.776 2.711 2.047 1.00 0.00 C ATOM 309 CD1 LEU A 586 -10.870 1.239 2.411 1.00 0.00 C ATOM 310 CD2 LEU A 586 -12.162 3.300 1.831 1.00 0.00 C ATOM 0 H LEU A 586 -8.606 4.201 4.999 1.00 0.00 H new ATOM 0 HA LEU A 586 -8.225 2.304 3.078 1.00 0.00 H new ATOM 0 HB2 LEU A 586 -10.378 3.145 4.106 1.00 0.00 H new ATOM 0 HB3 LEU A 586 -10.292 4.541 3.049 1.00 0.00 H new ATOM 0 HG LEU A 586 -10.217 2.797 1.115 1.00 0.00 H new ATOM 0 HD11 LEU A 586 -11.405 0.704 1.627 1.00 0.00 H new ATOM 0 HD12 LEU A 586 -9.867 0.825 2.513 1.00 0.00 H new ATOM 0 HD13 LEU A 586 -11.405 1.131 3.354 1.00 0.00 H new ATOM 0 HD21 LEU A 586 -12.680 2.736 1.056 1.00 0.00 H new ATOM 0 HD22 LEU A 586 -12.729 3.245 2.760 1.00 0.00 H new ATOM 0 HD23 LEU A 586 -12.071 4.341 1.522 1.00 0.00 H new ATOM 322 N LEU A 587 -7.548 3.159 0.865 1.00 0.00 N ATOM 323 CA LEU A 587 -7.018 3.639 -0.407 1.00 0.00 C ATOM 324 C LEU A 587 -8.123 3.708 -1.457 1.00 0.00 C ATOM 325 O LEU A 587 -7.939 3.285 -2.599 1.00 0.00 O ATOM 326 CB LEU A 587 -5.892 2.723 -0.894 1.00 0.00 C ATOM 327 CG LEU A 587 -4.661 2.666 0.016 1.00 0.00 C ATOM 328 CD1 LEU A 587 -4.605 1.342 0.763 1.00 0.00 C ATOM 329 CD2 LEU A 587 -3.388 2.878 -0.791 1.00 0.00 C ATOM 0 H LEU A 587 -7.560 2.143 0.960 1.00 0.00 H new ATOM 0 HA LEU A 587 -6.618 4.641 -0.254 1.00 0.00 H new ATOM 0 HB2 LEU A 587 -6.289 1.714 -1.006 1.00 0.00 H new ATOM 0 HB3 LEU A 587 -5.578 3.054 -1.884 1.00 0.00 H new ATOM 0 HG LEU A 587 -4.742 3.469 0.749 1.00 0.00 H new ATOM 0 HD11 LEU A 587 -3.723 1.323 1.403 1.00 0.00 H new ATOM 0 HD12 LEU A 587 -5.500 1.231 1.375 1.00 0.00 H new ATOM 0 HD13 LEU A 587 -4.551 0.522 0.047 1.00 0.00 H new ATOM 0 HD21 LEU A 587 -2.525 2.834 -0.127 1.00 0.00 H new ATOM 0 HD22 LEU A 587 -3.303 2.099 -1.548 1.00 0.00 H new ATOM 0 HD23 LEU A 587 -3.423 3.853 -1.276 1.00 0.00 H new ATOM 341 N TRP A 588 -9.272 4.243 -1.059 1.00 0.00 N ATOM 342 CA TRP A 588 -10.414 4.368 -1.958 1.00 0.00 C ATOM 343 C TRP A 588 -10.713 5.835 -2.255 1.00 0.00 C ATOM 344 O TRP A 588 -9.892 6.712 -1.986 1.00 0.00 O ATOM 345 CB TRP A 588 -11.644 3.693 -1.342 1.00 0.00 C ATOM 346 CG TRP A 588 -12.325 2.743 -2.275 1.00 0.00 C ATOM 347 CD1 TRP A 588 -13.660 2.667 -2.546 1.00 0.00 C ATOM 348 CD2 TRP A 588 -11.698 1.726 -3.061 1.00 0.00 C ATOM 349 NE1 TRP A 588 -13.902 1.668 -3.456 1.00 0.00 N ATOM 350 CE2 TRP A 588 -12.711 1.074 -3.788 1.00 0.00 C ATOM 351 CE3 TRP A 588 -10.377 1.308 -3.220 1.00 0.00 C ATOM 352 CZ2 TRP A 588 -12.440 0.025 -4.662 1.00 0.00 C ATOM 353 CZ3 TRP A 588 -10.110 0.267 -4.086 1.00 0.00 C ATOM 354 CH2 TRP A 588 -11.136 -0.364 -4.799 1.00 0.00 C ATOM 0 H TRP A 588 -9.438 4.598 -0.117 1.00 0.00 H new ATOM 0 HA TRP A 588 -10.168 3.872 -2.897 1.00 0.00 H new ATOM 0 HB2 TRP A 588 -11.343 3.156 -0.443 1.00 0.00 H new ATOM 0 HB3 TRP A 588 -12.354 4.460 -1.033 1.00 0.00 H new ATOM 0 HD1 TRP A 588 -14.417 3.301 -2.108 1.00 0.00 H new ATOM 0 HE1 TRP A 588 -14.817 1.410 -3.825 1.00 0.00 H new ATOM 0 HE3 TRP A 588 -9.578 1.790 -2.676 1.00 0.00 H new ATOM 0 HZ2 TRP A 588 -13.231 -0.464 -5.212 1.00 0.00 H new ATOM 0 HZ3 TRP A 588 -9.091 -0.067 -4.216 1.00 0.00 H new ATOM 0 HH2 TRP A 588 -10.893 -1.174 -5.471 1.00 0.00 H new ATOM 401 N ARG A 592 -8.179 4.052 -6.670 1.00 0.00 N ATOM 402 CA ARG A 592 -8.003 2.857 -5.851 1.00 0.00 C ATOM 403 C ARG A 592 -6.543 2.407 -5.837 1.00 0.00 C ATOM 404 O ARG A 592 -6.115 1.691 -4.931 1.00 0.00 O ATOM 405 CB ARG A 592 -8.890 1.726 -6.371 1.00 0.00 C ATOM 406 CG ARG A 592 -8.909 1.608 -7.887 1.00 0.00 C ATOM 407 CD ARG A 592 -9.526 0.293 -8.339 1.00 0.00 C ATOM 408 NE ARG A 592 -10.738 0.500 -9.129 1.00 0.00 N ATOM 409 CZ ARG A 592 -11.656 -0.441 -9.339 1.00 0.00 C ATOM 410 NH1 ARG A 592 -11.504 -1.653 -8.823 1.00 0.00 N ATOM 411 NH2 ARG A 592 -12.730 -0.167 -10.068 1.00 0.00 N ATOM 0 HA ARG A 592 -8.294 3.104 -4.830 1.00 0.00 H new ATOM 0 HB2 ARG A 592 -8.546 0.783 -5.947 1.00 0.00 H new ATOM 0 HB3 ARG A 592 -9.908 1.883 -6.015 1.00 0.00 H new ATOM 0 HG2 ARG A 592 -9.473 2.439 -8.310 1.00 0.00 H new ATOM 0 HG3 ARG A 592 -7.892 1.684 -8.271 1.00 0.00 H new ATOM 0 HD2 ARG A 592 -8.799 -0.264 -8.930 1.00 0.00 H new ATOM 0 HD3 ARG A 592 -9.762 -0.316 -7.466 1.00 0.00 H new ATOM 0 HE ARG A 592 -10.889 1.419 -9.544 1.00 0.00 H new ATOM 0 HH11 ARG A 592 -10.680 -1.869 -8.262 1.00 0.00 H new ATOM 0 HH12 ARG A 592 -12.211 -2.370 -8.987 1.00 0.00 H new ATOM 0 HH21 ARG A 592 -12.852 0.764 -10.467 1.00 0.00 H new ATOM 0 HH22 ARG A 592 -13.434 -0.887 -10.230 1.00 0.00 H new ATOM 425 N GLN A 593 -5.785 2.829 -6.850 1.00 0.00 N ATOM 426 CA GLN A 593 -4.370 2.474 -6.970 1.00 0.00 C ATOM 427 C GLN A 593 -3.653 2.534 -5.621 1.00 0.00 C ATOM 428 O GLN A 593 -4.055 3.275 -4.724 1.00 0.00 O ATOM 429 CB GLN A 593 -3.677 3.407 -7.965 1.00 0.00 C ATOM 430 CG GLN A 593 -2.549 2.742 -8.737 1.00 0.00 C ATOM 431 CD GLN A 593 -2.137 3.533 -9.963 1.00 0.00 C ATOM 432 OE1 GLN A 593 -2.269 4.756 -10.001 1.00 0.00 O ATOM 433 NE2 GLN A 593 -1.632 2.836 -10.975 1.00 0.00 N ATOM 0 H GLN A 593 -6.131 3.422 -7.605 1.00 0.00 H new ATOM 0 HA GLN A 593 -4.318 1.447 -7.332 1.00 0.00 H new ATOM 0 HB2 GLN A 593 -4.416 3.785 -8.671 1.00 0.00 H new ATOM 0 HB3 GLN A 593 -3.280 4.268 -7.427 1.00 0.00 H new ATOM 0 HG2 GLN A 593 -1.687 2.620 -8.081 1.00 0.00 H new ATOM 0 HG3 GLN A 593 -2.861 1.743 -9.042 1.00 0.00 H new ATOM 0 HE21 GLN A 593 -1.540 1.823 -10.901 1.00 0.00 H new ATOM 0 HE22 GLN A 593 -1.336 3.314 -11.826 1.00 0.00 H new ATOM 442 N GLY A 594 -2.588 1.746 -5.489 1.00 0.00 N ATOM 443 CA GLY A 594 -1.828 1.721 -4.252 1.00 0.00 C ATOM 444 C GLY A 594 -0.501 1.001 -4.399 1.00 0.00 C ATOM 445 O GLY A 594 -0.096 0.648 -5.507 1.00 0.00 O ATOM 0 H GLY A 594 -2.238 1.124 -6.218 1.00 0.00 H new ATOM 0 HA2 GLY A 594 -1.648 2.743 -3.919 1.00 0.00 H new ATOM 0 HA3 GLY A 594 -2.418 1.233 -3.477 1.00 0.00 H new ATOM 449 N MET A 595 0.172 0.783 -3.277 1.00 0.00 N ATOM 450 CA MET A 595 1.459 0.099 -3.270 1.00 0.00 C ATOM 451 C MET A 595 1.393 -1.138 -2.379 1.00 0.00 C ATOM 452 O MET A 595 0.708 -1.136 -1.359 1.00 0.00 O ATOM 453 CB MET A 595 2.552 1.044 -2.769 1.00 0.00 C ATOM 454 CG MET A 595 2.918 2.130 -3.767 1.00 0.00 C ATOM 455 SD MET A 595 3.747 1.477 -5.228 1.00 0.00 S ATOM 456 CE MET A 595 5.015 0.467 -4.470 1.00 0.00 C ATOM 0 H MET A 595 -0.154 1.072 -2.355 1.00 0.00 H new ATOM 0 HA MET A 595 1.696 -0.211 -4.288 1.00 0.00 H new ATOM 0 HB2 MET A 595 2.221 1.511 -1.841 1.00 0.00 H new ATOM 0 HB3 MET A 595 3.444 0.463 -2.533 1.00 0.00 H new ATOM 0 HG2 MET A 595 2.014 2.658 -4.072 1.00 0.00 H new ATOM 0 HG3 MET A 595 3.566 2.861 -3.282 1.00 0.00 H new ATOM 0 HE1 MET A 595 5.691 0.093 -5.239 1.00 0.00 H new ATOM 0 HE2 MET A 595 5.577 1.066 -3.753 1.00 0.00 H new ATOM 0 HE3 MET A 595 4.551 -0.374 -3.955 1.00 0.00 H new ATOM 466 N ARG A 596 2.096 -2.196 -2.769 1.00 0.00 N ATOM 467 CA ARG A 596 2.093 -3.429 -1.990 1.00 0.00 C ATOM 468 C ARG A 596 3.442 -4.137 -2.069 1.00 0.00 C ATOM 469 O ARG A 596 4.064 -4.198 -3.130 1.00 0.00 O ATOM 470 CB ARG A 596 0.974 -4.351 -2.483 1.00 0.00 C ATOM 471 CG ARG A 596 1.063 -5.785 -1.979 1.00 0.00 C ATOM 472 CD ARG A 596 0.514 -6.758 -3.009 1.00 0.00 C ATOM 473 NE ARG A 596 0.279 -8.085 -2.444 1.00 0.00 N ATOM 474 CZ ARG A 596 1.196 -9.049 -2.398 1.00 0.00 C ATOM 475 NH1 ARG A 596 2.419 -8.838 -2.871 1.00 0.00 N ATOM 476 NH2 ARG A 596 0.891 -10.229 -1.874 1.00 0.00 N ATOM 0 H ARG A 596 2.670 -2.225 -3.612 1.00 0.00 H new ATOM 0 HA ARG A 596 1.914 -3.175 -0.945 1.00 0.00 H new ATOM 0 HB2 ARG A 596 0.015 -3.932 -2.178 1.00 0.00 H new ATOM 0 HB3 ARG A 596 0.984 -4.362 -3.573 1.00 0.00 H new ATOM 0 HG2 ARG A 596 2.101 -6.032 -1.756 1.00 0.00 H new ATOM 0 HG3 ARG A 596 0.505 -5.882 -1.048 1.00 0.00 H new ATOM 0 HD2 ARG A 596 -0.419 -6.367 -3.414 1.00 0.00 H new ATOM 0 HD3 ARG A 596 1.214 -6.838 -3.841 1.00 0.00 H new ATOM 0 HE ARG A 596 -0.645 -8.285 -2.061 1.00 0.00 H new ATOM 0 HH11 ARG A 596 2.661 -7.932 -3.273 1.00 0.00 H new ATOM 0 HH12 ARG A 596 3.116 -9.582 -2.832 1.00 0.00 H new ATOM 0 HH21 ARG A 596 -0.046 -10.397 -1.507 1.00 0.00 H new ATOM 0 HH22 ARG A 596 1.593 -10.968 -1.838 1.00 0.00 H new ATOM 490 N CYS A 597 3.879 -4.683 -0.939 1.00 0.00 N ATOM 491 CA CYS A 597 5.144 -5.401 -0.876 1.00 0.00 C ATOM 492 C CYS A 597 5.003 -6.786 -1.502 1.00 0.00 C ATOM 493 O CYS A 597 3.973 -7.442 -1.350 1.00 0.00 O ATOM 494 CB CYS A 597 5.606 -5.528 0.578 1.00 0.00 C ATOM 495 SG CYS A 597 7.174 -6.405 0.786 1.00 0.00 S ATOM 0 H CYS A 597 3.374 -4.641 -0.054 1.00 0.00 H new ATOM 0 HA CYS A 597 5.890 -4.839 -1.438 1.00 0.00 H new ATOM 0 HB2 CYS A 597 5.702 -4.530 1.005 1.00 0.00 H new ATOM 0 HB3 CYS A 597 4.835 -6.046 1.148 1.00 0.00 H new ATOM 0 HG CYS A 597 8.125 -5.738 0.202 1.00 0.00 H new ATOM 500 N THR A 598 6.043 -7.225 -2.204 1.00 0.00 N ATOM 501 CA THR A 598 6.029 -8.533 -2.851 1.00 0.00 C ATOM 502 C THR A 598 6.731 -9.571 -1.983 1.00 0.00 C ATOM 503 O THR A 598 7.315 -10.528 -2.489 1.00 0.00 O ATOM 504 CB THR A 598 6.708 -8.457 -4.220 1.00 0.00 C ATOM 505 OG1 THR A 598 8.116 -8.395 -4.079 1.00 0.00 O ATOM 506 CG2 THR A 598 6.276 -7.258 -5.037 1.00 0.00 C ATOM 0 H THR A 598 6.904 -6.696 -2.339 1.00 0.00 H new ATOM 0 HA THR A 598 4.990 -8.834 -2.985 1.00 0.00 H new ATOM 0 HB THR A 598 6.403 -9.363 -4.744 1.00 0.00 H new ATOM 0 HG1 THR A 598 8.532 -8.348 -4.965 1.00 0.00 H new ATOM 0 HG21 THR A 598 6.795 -7.265 -5.996 1.00 0.00 H new ATOM 0 HG22 THR A 598 5.200 -7.302 -5.207 1.00 0.00 H new ATOM 0 HG23 THR A 598 6.521 -6.343 -4.498 1.00 0.00 H new ATOM 514 N GLU A 599 6.672 -9.369 -0.671 1.00 0.00 N ATOM 515 CA GLU A 599 7.305 -10.281 0.274 1.00 0.00 C ATOM 516 C GLU A 599 6.401 -10.538 1.476 1.00 0.00 C ATOM 517 O GLU A 599 6.288 -11.670 1.945 1.00 0.00 O ATOM 518 CB GLU A 599 8.645 -9.712 0.749 1.00 0.00 C ATOM 519 CG GLU A 599 9.436 -9.003 -0.340 1.00 0.00 C ATOM 520 CD GLU A 599 10.272 -9.960 -1.168 1.00 0.00 C ATOM 521 OE1 GLU A 599 11.420 -10.243 -0.767 1.00 0.00 O ATOM 522 OE2 GLU A 599 9.778 -10.425 -2.217 1.00 0.00 O ATOM 0 H GLU A 599 6.191 -8.581 -0.238 1.00 0.00 H new ATOM 0 HA GLU A 599 7.478 -11.227 -0.239 1.00 0.00 H new ATOM 0 HB2 GLU A 599 8.463 -9.013 1.565 1.00 0.00 H new ATOM 0 HB3 GLU A 599 9.250 -10.523 1.154 1.00 0.00 H new ATOM 0 HG2 GLU A 599 8.748 -8.468 -0.994 1.00 0.00 H new ATOM 0 HG3 GLU A 599 10.088 -8.258 0.116 1.00 0.00 H new ATOM 529 N CYS A 600 5.766 -9.481 1.973 1.00 0.00 N ATOM 530 CA CYS A 600 4.879 -9.597 3.125 1.00 0.00 C ATOM 531 C CYS A 600 3.426 -9.356 2.727 1.00 0.00 C ATOM 532 O CYS A 600 2.505 -9.727 3.455 1.00 0.00 O ATOM 533 CB CYS A 600 5.291 -8.606 4.215 1.00 0.00 C ATOM 534 SG CYS A 600 7.078 -8.468 4.456 1.00 0.00 S ATOM 0 H CYS A 600 5.849 -8.537 1.597 1.00 0.00 H new ATOM 0 HA CYS A 600 4.965 -10.612 3.513 1.00 0.00 H new ATOM 0 HB2 CYS A 600 4.893 -7.623 3.965 1.00 0.00 H new ATOM 0 HB3 CYS A 600 4.831 -8.907 5.156 1.00 0.00 H new ATOM 0 HG CYS A 600 7.324 -7.605 5.396 1.00 0.00 H new ATOM 539 N GLY A 601 3.225 -8.730 1.571 1.00 0.00 N ATOM 540 CA GLY A 601 1.879 -8.451 1.107 1.00 0.00 C ATOM 541 C GLY A 601 1.338 -7.136 1.639 1.00 0.00 C ATOM 542 O GLY A 601 0.227 -6.733 1.293 1.00 0.00 O ATOM 0 H GLY A 601 3.968 -8.412 0.949 1.00 0.00 H new ATOM 0 HA2 GLY A 601 1.872 -8.428 0.017 1.00 0.00 H new ATOM 0 HA3 GLY A 601 1.218 -9.262 1.413 1.00 0.00 H new ATOM 546 N VAL A 602 2.121 -6.464 2.481 1.00 0.00 N ATOM 547 CA VAL A 602 1.707 -5.189 3.054 1.00 0.00 C ATOM 548 C VAL A 602 1.350 -4.189 1.959 1.00 0.00 C ATOM 549 O VAL A 602 2.092 -4.024 0.993 1.00 0.00 O ATOM 550 CB VAL A 602 2.814 -4.589 3.949 1.00 0.00 C ATOM 551 CG1 VAL A 602 4.083 -4.333 3.145 1.00 0.00 C ATOM 552 CG2 VAL A 602 2.327 -3.313 4.618 1.00 0.00 C ATOM 0 H VAL A 602 3.043 -6.782 2.780 1.00 0.00 H new ATOM 0 HA VAL A 602 0.826 -5.384 3.665 1.00 0.00 H new ATOM 0 HB VAL A 602 3.053 -5.312 4.729 1.00 0.00 H new ATOM 0 HG11 VAL A 602 4.848 -3.911 3.797 1.00 0.00 H new ATOM 0 HG12 VAL A 602 4.443 -5.272 2.724 1.00 0.00 H new ATOM 0 HG13 VAL A 602 3.867 -3.633 2.338 1.00 0.00 H new ATOM 0 HG21 VAL A 602 3.120 -2.905 5.244 1.00 0.00 H new ATOM 0 HG22 VAL A 602 2.055 -2.583 3.855 1.00 0.00 H new ATOM 0 HG23 VAL A 602 1.456 -3.535 5.235 1.00 0.00 H new ATOM 562 N LYS A 603 0.207 -3.526 2.112 1.00 0.00 N ATOM 563 CA LYS A 603 -0.239 -2.548 1.124 1.00 0.00 C ATOM 564 C LYS A 603 -0.290 -1.149 1.727 1.00 0.00 C ATOM 565 O LYS A 603 -0.688 -0.969 2.878 1.00 0.00 O ATOM 566 CB LYS A 603 -1.613 -2.928 0.571 1.00 0.00 C ATOM 567 CG LYS A 603 -1.791 -4.422 0.364 1.00 0.00 C ATOM 568 CD LYS A 603 -2.152 -4.760 -1.074 1.00 0.00 C ATOM 569 CE LYS A 603 -3.379 -5.656 -1.146 1.00 0.00 C ATOM 570 NZ LYS A 603 -3.146 -6.970 -0.486 1.00 0.00 N ATOM 0 H LYS A 603 -0.423 -3.647 2.905 1.00 0.00 H new ATOM 0 HA LYS A 603 0.482 -2.547 0.306 1.00 0.00 H new ATOM 0 HB2 LYS A 603 -2.383 -2.570 1.255 1.00 0.00 H new ATOM 0 HB3 LYS A 603 -1.768 -2.417 -0.379 1.00 0.00 H new ATOM 0 HG2 LYS A 603 -0.871 -4.938 0.637 1.00 0.00 H new ATOM 0 HG3 LYS A 603 -2.572 -4.790 1.030 1.00 0.00 H new ATOM 0 HD2 LYS A 603 -2.339 -3.841 -1.629 1.00 0.00 H new ATOM 0 HD3 LYS A 603 -1.309 -5.257 -1.555 1.00 0.00 H new ATOM 0 HE2 LYS A 603 -4.223 -5.155 -0.671 1.00 0.00 H new ATOM 0 HE3 LYS A 603 -3.650 -5.817 -2.189 1.00 0.00 H new ATOM 0 HZ1 LYS A 603 -3.928 -7.617 -0.715 1.00 0.00 H new ATOM 0 HZ2 LYS A 603 -2.251 -7.375 -0.826 1.00 0.00 H new ATOM 0 HZ3 LYS A 603 -3.097 -6.837 0.544 1.00 0.00 H new ATOM 584 N CYS A 604 0.124 -0.161 0.941 1.00 0.00 N ATOM 585 CA CYS A 604 0.135 1.227 1.393 1.00 0.00 C ATOM 586 C CYS A 604 -0.112 2.184 0.232 1.00 0.00 C ATOM 587 O CYS A 604 -0.244 1.764 -0.916 1.00 0.00 O ATOM 588 CB CYS A 604 1.470 1.556 2.066 1.00 0.00 C ATOM 589 SG CYS A 604 2.903 0.766 1.295 1.00 0.00 S ATOM 0 H CYS A 604 0.457 -0.295 -0.014 1.00 0.00 H new ATOM 0 HA CYS A 604 -0.670 1.351 2.117 1.00 0.00 H new ATOM 0 HB2 CYS A 604 1.614 2.636 2.053 1.00 0.00 H new ATOM 0 HB3 CYS A 604 1.421 1.253 3.112 1.00 0.00 H new ATOM 0 HG CYS A 604 3.159 -0.355 1.901 1.00 0.00 H new ATOM 595 N HIS A 605 -0.161 3.476 0.540 1.00 0.00 N ATOM 596 CA HIS A 605 -0.377 4.497 -0.475 1.00 0.00 C ATOM 597 C HIS A 605 0.898 4.715 -1.288 1.00 0.00 C ATOM 598 O HIS A 605 1.932 4.108 -1.010 1.00 0.00 O ATOM 599 CB HIS A 605 -0.821 5.810 0.179 1.00 0.00 C ATOM 600 CG HIS A 605 -2.238 5.786 0.672 1.00 0.00 C ATOM 601 ND1 HIS A 605 -2.574 5.785 2.011 1.00 0.00 N ATOM 602 CD2 HIS A 605 -3.412 5.767 -0.005 1.00 0.00 C ATOM 603 CE1 HIS A 605 -3.889 5.765 2.136 1.00 0.00 C ATOM 604 NE2 HIS A 605 -4.421 5.754 0.928 1.00 0.00 N ATOM 0 H HIS A 605 -0.054 3.840 1.487 1.00 0.00 H new ATOM 0 HA HIS A 605 -1.165 4.158 -1.148 1.00 0.00 H new ATOM 0 HB2 HIS A 605 -0.158 6.032 1.015 1.00 0.00 H new ATOM 0 HB3 HIS A 605 -0.709 6.621 -0.541 1.00 0.00 H new ATOM 0 HD1 HIS A 605 -1.909 5.798 2.785 1.00 0.00 H new ATOM 0 HD2 HIS A 605 -3.532 5.763 -1.078 1.00 0.00 H new ATOM 0 HE1 HIS A 605 -4.435 5.759 3.068 1.00 0.00 H new ATOM 612 N GLU A 606 0.818 5.575 -2.299 1.00 0.00 N ATOM 613 CA GLU A 606 1.966 5.858 -3.156 1.00 0.00 C ATOM 614 C GLU A 606 3.100 6.522 -2.377 1.00 0.00 C ATOM 615 O GLU A 606 4.274 6.251 -2.625 1.00 0.00 O ATOM 616 CB GLU A 606 1.546 6.754 -4.323 1.00 0.00 C ATOM 617 CG GLU A 606 2.335 6.502 -5.597 1.00 0.00 C ATOM 618 CD GLU A 606 1.785 5.341 -6.403 1.00 0.00 C ATOM 619 OE1 GLU A 606 1.796 4.203 -5.887 1.00 0.00 O ATOM 620 OE2 GLU A 606 1.344 5.569 -7.548 1.00 0.00 O ATOM 0 H GLU A 606 -0.029 6.088 -2.545 1.00 0.00 H new ATOM 0 HA GLU A 606 2.333 4.906 -3.541 1.00 0.00 H new ATOM 0 HB2 GLU A 606 0.486 6.600 -4.525 1.00 0.00 H new ATOM 0 HB3 GLU A 606 1.667 7.797 -4.031 1.00 0.00 H new ATOM 0 HG2 GLU A 606 2.325 7.403 -6.211 1.00 0.00 H new ATOM 0 HG3 GLU A 606 3.376 6.302 -5.342 1.00 0.00 H new ATOM 627 N LYS A 607 2.746 7.400 -1.444 1.00 0.00 N ATOM 628 CA LYS A 607 3.743 8.104 -0.642 1.00 0.00 C ATOM 629 C LYS A 607 4.072 7.334 0.634 1.00 0.00 C ATOM 630 O LYS A 607 5.233 7.243 1.038 1.00 0.00 O ATOM 631 CB LYS A 607 3.240 9.506 -0.289 1.00 0.00 C ATOM 632 CG LYS A 607 4.214 10.309 0.558 1.00 0.00 C ATOM 633 CD LYS A 607 5.297 10.950 -0.295 1.00 0.00 C ATOM 634 CE LYS A 607 6.663 10.848 0.366 1.00 0.00 C ATOM 635 NZ LYS A 607 7.537 9.852 -0.314 1.00 0.00 N ATOM 0 H LYS A 607 1.780 7.641 -1.224 1.00 0.00 H new ATOM 0 HA LYS A 607 4.654 8.185 -1.235 1.00 0.00 H new ATOM 0 HB2 LYS A 607 3.037 10.052 -1.210 1.00 0.00 H new ATOM 0 HB3 LYS A 607 2.294 9.419 0.245 1.00 0.00 H new ATOM 0 HG2 LYS A 607 3.672 11.083 1.102 1.00 0.00 H new ATOM 0 HG3 LYS A 607 4.673 9.658 1.302 1.00 0.00 H new ATOM 0 HD2 LYS A 607 5.327 10.465 -1.271 1.00 0.00 H new ATOM 0 HD3 LYS A 607 5.053 11.998 -0.467 1.00 0.00 H new ATOM 0 HE2 LYS A 607 7.147 11.825 0.352 1.00 0.00 H new ATOM 0 HE3 LYS A 607 6.540 10.568 1.412 1.00 0.00 H new ATOM 0 HZ1 LYS A 607 8.458 9.813 0.167 1.00 0.00 H new ATOM 0 HZ2 LYS A 607 7.088 8.915 -0.279 1.00 0.00 H new ATOM 0 HZ3 LYS A 607 7.676 10.132 -1.306 1.00 0.00 H new ATOM 649 N CYS A 608 3.043 6.786 1.267 1.00 0.00 N ATOM 650 CA CYS A 608 3.219 6.030 2.501 1.00 0.00 C ATOM 651 C CYS A 608 4.194 4.869 2.309 1.00 0.00 C ATOM 652 O CYS A 608 4.763 4.366 3.276 1.00 0.00 O ATOM 653 CB CYS A 608 1.874 5.510 3.000 1.00 0.00 C ATOM 654 SG CYS A 608 0.926 6.728 3.943 1.00 0.00 S ATOM 0 H CYS A 608 2.077 6.851 0.946 1.00 0.00 H new ATOM 0 HA CYS A 608 3.640 6.703 3.247 1.00 0.00 H new ATOM 0 HB2 CYS A 608 1.281 5.184 2.145 1.00 0.00 H new ATOM 0 HB3 CYS A 608 2.043 4.632 3.624 1.00 0.00 H new ATOM 0 HG CYS A 608 1.181 6.590 5.210 1.00 0.00 H new ATOM 659 N GLN A 609 4.386 4.447 1.061 1.00 0.00 N ATOM 660 CA GLN A 609 5.298 3.347 0.764 1.00 0.00 C ATOM 661 C GLN A 609 6.676 3.608 1.366 1.00 0.00 C ATOM 662 O GLN A 609 7.347 2.686 1.829 1.00 0.00 O ATOM 663 CB GLN A 609 5.413 3.141 -0.750 1.00 0.00 C ATOM 664 CG GLN A 609 6.236 4.208 -1.456 1.00 0.00 C ATOM 665 CD GLN A 609 6.431 3.911 -2.930 1.00 0.00 C ATOM 666 OE1 GLN A 609 7.482 3.417 -3.341 1.00 0.00 O ATOM 667 NE2 GLN A 609 5.419 4.213 -3.734 1.00 0.00 N ATOM 0 H GLN A 609 3.925 4.848 0.244 1.00 0.00 H new ATOM 0 HA GLN A 609 4.893 2.440 1.212 1.00 0.00 H new ATOM 0 HB2 GLN A 609 5.860 2.165 -0.941 1.00 0.00 H new ATOM 0 HB3 GLN A 609 4.412 3.123 -1.182 1.00 0.00 H new ATOM 0 HG2 GLN A 609 5.744 5.174 -1.346 1.00 0.00 H new ATOM 0 HG3 GLN A 609 7.210 4.290 -0.973 1.00 0.00 H new ATOM 0 HE21 GLN A 609 4.567 4.621 -3.350 1.00 0.00 H new ATOM 0 HE22 GLN A 609 5.494 4.037 -4.736 1.00 0.00 H new ATOM 676 N ASP A 610 7.086 4.871 1.361 1.00 0.00 N ATOM 677 CA ASP A 610 8.379 5.256 1.912 1.00 0.00 C ATOM 678 C ASP A 610 8.252 5.586 3.395 1.00 0.00 C ATOM 679 O ASP A 610 9.157 5.310 4.183 1.00 0.00 O ATOM 680 CB ASP A 610 8.944 6.460 1.153 1.00 0.00 C ATOM 681 CG ASP A 610 10.424 6.315 0.860 1.00 0.00 C ATOM 682 OD1 ASP A 610 10.767 5.737 -0.193 1.00 0.00 O ATOM 683 OD2 ASP A 610 11.240 6.780 1.683 1.00 0.00 O ATOM 0 H ASP A 610 6.542 5.646 0.981 1.00 0.00 H new ATOM 0 HA ASP A 610 9.064 4.415 1.799 1.00 0.00 H new ATOM 0 HB2 ASP A 610 8.401 6.583 0.216 1.00 0.00 H new ATOM 0 HB3 ASP A 610 8.779 7.365 1.738 1.00 0.00 H new ATOM 688 N LEU A 611 7.122 6.178 3.768 1.00 0.00 N ATOM 689 CA LEU A 611 6.874 6.545 5.160 1.00 0.00 C ATOM 690 C LEU A 611 6.664 5.305 6.025 1.00 0.00 C ATOM 691 O LEU A 611 6.945 5.318 7.224 1.00 0.00 O ATOM 692 CB LEU A 611 5.653 7.459 5.257 1.00 0.00 C ATOM 693 CG LEU A 611 5.752 8.756 4.454 1.00 0.00 C ATOM 694 CD1 LEU A 611 4.377 9.195 3.973 1.00 0.00 C ATOM 695 CD2 LEU A 611 6.402 9.850 5.288 1.00 0.00 C ATOM 0 H LEU A 611 6.364 6.414 3.128 1.00 0.00 H new ATOM 0 HA LEU A 611 7.751 7.077 5.529 1.00 0.00 H new ATOM 0 HB2 LEU A 611 4.776 6.906 4.919 1.00 0.00 H new ATOM 0 HB3 LEU A 611 5.488 7.710 6.305 1.00 0.00 H new ATOM 0 HG LEU A 611 6.377 8.572 3.580 1.00 0.00 H new ATOM 0 HD11 LEU A 611 4.469 10.120 3.404 1.00 0.00 H new ATOM 0 HD12 LEU A 611 3.949 8.419 3.338 1.00 0.00 H new ATOM 0 HD13 LEU A 611 3.727 9.361 4.832 1.00 0.00 H new ATOM 0 HD21 LEU A 611 6.465 10.766 4.701 1.00 0.00 H new ATOM 0 HD22 LEU A 611 5.803 10.031 6.181 1.00 0.00 H new ATOM 0 HD23 LEU A 611 7.404 9.537 5.581 1.00 0.00 H new