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 580 CYS SG : rot -171:sc= -1.25 USER MOD Set 1.2: A 583 CYS SG : rot -104:sc= 0.618 USER MOD Set 1.3: A 605 HIS : no HE2:sc= -5.82! C(o=-4.4!,f=-4.3!) USER MOD Set 1.4: A 608 CYS SG : rot -84:sc= 2.07 USER MOD Set 2.1: A 597 CYS SG : rot 63:sc= 0.371 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= -7.03! (180deg=-7.19!) USER MOD Set 3.2: A 609 GLN : amide:sc= 0.878 K(o=-6.2,f=-9.3) USER MOD Set 4.1: A 575 THR OG1 : rot 180:sc= 0 USER MOD Set 4.2: A 576 THR OG1 : rot 180:sc= 0 USER MOD Set 5.1: A 568 ASN : amide:sc= 1.11 X(o=0.84,f=1) USER MOD Set 5.2: A 598 THR OG1 : rot 130:sc= -0.266 USER MOD Single : A 573 THR OG1 : rot 180:sc= 0 USER MOD Single : A 578 THR OG1 : rot 64:sc= 0.48 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= -0.378 K(o=-0.38,f=-2.6!) USER MOD Single : A 603 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 604 CYS SG : rot -100:sc= -1.9 USER MOD Single : A 607 LYS NZ :NH3+ -178:sc= -0.517 (180deg=-0.519) USER MOD ----------------------------------------------------------------- ATOM 35 N ASN A 568 9.590 -4.793 -0.603 1.00 0.00 N ATOM 36 CA ASN A 568 9.571 -4.685 -2.057 1.00 0.00 C ATOM 37 C ASN A 568 8.243 -4.096 -2.517 1.00 0.00 C ATOM 38 O ASN A 568 7.462 -4.751 -3.207 1.00 0.00 O ATOM 39 CB ASN A 568 9.790 -6.056 -2.697 1.00 0.00 C ATOM 40 CG ASN A 568 10.380 -5.957 -4.091 1.00 0.00 C ATOM 41 OD1 ASN A 568 11.410 -5.315 -4.297 1.00 0.00 O ATOM 42 ND2 ASN A 568 9.727 -6.591 -5.057 1.00 0.00 N ATOM 0 HA ASN A 568 10.380 -4.024 -2.370 1.00 0.00 H new ATOM 0 HB2 ASN A 568 10.454 -6.647 -2.066 1.00 0.00 H new ATOM 0 HB3 ASN A 568 8.840 -6.587 -2.745 1.00 0.00 H new ATOM 0 HD21 ASN A 568 10.075 -6.558 -6.015 1.00 0.00 H new ATOM 0 HD22 ASN A 568 8.877 -7.112 -4.841 1.00 0.00 H new ATOM 49 N PHE A 569 7.994 -2.857 -2.114 1.00 0.00 N ATOM 50 CA PHE A 569 6.759 -2.171 -2.461 1.00 0.00 C ATOM 51 C PHE A 569 6.613 -2.009 -3.969 1.00 0.00 C ATOM 52 O PHE A 569 7.376 -1.281 -4.605 1.00 0.00 O ATOM 53 CB PHE A 569 6.714 -0.804 -1.781 1.00 0.00 C ATOM 54 CG PHE A 569 6.437 -0.883 -0.308 1.00 0.00 C ATOM 55 CD1 PHE A 569 5.314 -1.544 0.160 1.00 0.00 C ATOM 56 CD2 PHE A 569 7.296 -0.296 0.604 1.00 0.00 C ATOM 57 CE1 PHE A 569 5.053 -1.617 1.516 1.00 0.00 C ATOM 58 CE2 PHE A 569 7.042 -0.367 1.960 1.00 0.00 C ATOM 59 CZ PHE A 569 5.918 -1.028 2.418 1.00 0.00 C ATOM 0 H PHE A 569 8.635 -2.305 -1.544 1.00 0.00 H new ATOM 0 HA PHE A 569 5.927 -2.780 -2.109 1.00 0.00 H new ATOM 0 HB2 PHE A 569 7.666 -0.296 -1.938 1.00 0.00 H new ATOM 0 HB3 PHE A 569 5.945 -0.195 -2.256 1.00 0.00 H new ATOM 0 HD1 PHE A 569 4.635 -2.007 -0.541 1.00 0.00 H new ATOM 0 HD2 PHE A 569 8.175 0.224 0.252 1.00 0.00 H new ATOM 0 HE1 PHE A 569 4.173 -2.134 1.870 1.00 0.00 H new ATOM 0 HE2 PHE A 569 7.721 0.094 2.662 1.00 0.00 H new ATOM 0 HZ PHE A 569 5.716 -1.084 3.478 1.00 0.00 H new ATOM 69 N GLU A 570 5.617 -2.685 -4.530 1.00 0.00 N ATOM 70 CA GLU A 570 5.348 -2.613 -5.960 1.00 0.00 C ATOM 71 C GLU A 570 3.997 -1.953 -6.204 1.00 0.00 C ATOM 72 O GLU A 570 3.103 -2.021 -5.360 1.00 0.00 O ATOM 73 CB GLU A 570 5.378 -4.012 -6.584 1.00 0.00 C ATOM 74 CG GLU A 570 4.209 -4.893 -6.170 1.00 0.00 C ATOM 75 CD GLU A 570 3.030 -4.784 -7.118 1.00 0.00 C ATOM 76 OE1 GLU A 570 3.200 -4.206 -8.214 1.00 0.00 O ATOM 77 OE2 GLU A 570 1.937 -5.275 -6.766 1.00 0.00 O ATOM 0 H GLU A 570 4.980 -3.291 -4.013 1.00 0.00 H new ATOM 0 HA GLU A 570 6.125 -2.011 -6.431 1.00 0.00 H new ATOM 0 HB2 GLU A 570 5.382 -3.916 -7.670 1.00 0.00 H new ATOM 0 HB3 GLU A 570 6.309 -4.505 -6.304 1.00 0.00 H new ATOM 0 HG2 GLU A 570 4.539 -5.931 -6.125 1.00 0.00 H new ATOM 0 HG3 GLU A 570 3.889 -4.617 -5.165 1.00 0.00 H new ATOM 84 N VAL A 571 3.850 -1.309 -7.354 1.00 0.00 N ATOM 85 CA VAL A 571 2.604 -0.635 -7.689 1.00 0.00 C ATOM 86 C VAL A 571 1.447 -1.624 -7.777 1.00 0.00 C ATOM 87 O VAL A 571 1.329 -2.376 -8.744 1.00 0.00 O ATOM 88 CB VAL A 571 2.716 0.131 -9.022 1.00 0.00 C ATOM 89 CG1 VAL A 571 1.459 0.947 -9.280 1.00 0.00 C ATOM 90 CG2 VAL A 571 3.948 1.024 -9.023 1.00 0.00 C ATOM 0 H VAL A 571 4.575 -1.239 -8.068 1.00 0.00 H new ATOM 0 HA VAL A 571 2.407 0.077 -6.887 1.00 0.00 H new ATOM 0 HB VAL A 571 2.820 -0.596 -9.828 1.00 0.00 H new ATOM 0 HG11 VAL A 571 1.559 1.480 -10.226 1.00 0.00 H new ATOM 0 HG12 VAL A 571 0.597 0.282 -9.328 1.00 0.00 H new ATOM 0 HG13 VAL A 571 1.319 1.665 -8.472 1.00 0.00 H new ATOM 0 HG21 VAL A 571 4.010 1.557 -9.972 1.00 0.00 H new ATOM 0 HG22 VAL A 571 3.877 1.743 -8.207 1.00 0.00 H new ATOM 0 HG23 VAL A 571 4.841 0.413 -8.891 1.00 0.00 H new ATOM 100 N TRP A 572 0.592 -1.609 -6.760 1.00 0.00 N ATOM 101 CA TRP A 572 -0.565 -2.494 -6.713 1.00 0.00 C ATOM 102 C TRP A 572 -1.850 -1.678 -6.618 1.00 0.00 C ATOM 103 O TRP A 572 -1.963 -0.776 -5.789 1.00 0.00 O ATOM 104 CB TRP A 572 -0.453 -3.457 -5.521 1.00 0.00 C ATOM 105 CG TRP A 572 -1.778 -3.841 -4.924 1.00 0.00 C ATOM 106 CD1 TRP A 572 -2.557 -4.909 -5.269 1.00 0.00 C ATOM 107 CD2 TRP A 572 -2.480 -3.151 -3.883 1.00 0.00 C ATOM 108 NE1 TRP A 572 -3.700 -4.924 -4.507 1.00 0.00 N ATOM 109 CE2 TRP A 572 -3.677 -3.856 -3.648 1.00 0.00 C ATOM 110 CE3 TRP A 572 -2.213 -2.007 -3.126 1.00 0.00 C ATOM 111 CZ2 TRP A 572 -4.602 -3.450 -2.688 1.00 0.00 C ATOM 112 CZ3 TRP A 572 -3.133 -1.608 -2.175 1.00 0.00 C ATOM 113 CH2 TRP A 572 -4.315 -2.329 -1.965 1.00 0.00 C ATOM 0 H TRP A 572 0.680 -0.990 -5.954 1.00 0.00 H new ATOM 0 HA TRP A 572 -0.593 -3.081 -7.631 1.00 0.00 H new ATOM 0 HB2 TRP A 572 0.065 -4.360 -5.843 1.00 0.00 H new ATOM 0 HB3 TRP A 572 0.162 -2.995 -4.749 1.00 0.00 H new ATOM 0 HD1 TRP A 572 -2.310 -5.635 -6.029 1.00 0.00 H new ATOM 0 HE1 TRP A 572 -4.445 -5.618 -4.570 1.00 0.00 H new ATOM 0 HE3 TRP A 572 -1.304 -1.445 -3.281 1.00 0.00 H new ATOM 0 HZ2 TRP A 572 -5.514 -4.003 -2.522 1.00 0.00 H new ATOM 0 HZ3 TRP A 572 -2.937 -0.726 -1.584 1.00 0.00 H new ATOM 0 HH2 TRP A 572 -5.014 -1.991 -1.215 1.00 0.00 H new ATOM 124 N THR A 573 -2.821 -2.002 -7.466 1.00 0.00 N ATOM 125 CA THR A 573 -4.092 -1.294 -7.459 1.00 0.00 C ATOM 126 C THR A 573 -5.131 -2.055 -6.647 1.00 0.00 C ATOM 127 O THR A 573 -5.497 -3.181 -6.983 1.00 0.00 O ATOM 128 CB THR A 573 -4.600 -1.075 -8.885 1.00 0.00 C ATOM 129 OG1 THR A 573 -3.556 -0.618 -9.726 1.00 0.00 O ATOM 130 CG2 THR A 573 -5.730 -0.070 -8.963 1.00 0.00 C ATOM 0 H THR A 573 -2.751 -2.745 -8.161 1.00 0.00 H new ATOM 0 HA THR A 573 -3.930 -0.322 -6.994 1.00 0.00 H new ATOM 0 HB THR A 573 -4.972 -2.045 -9.215 1.00 0.00 H new ATOM 0 HG1 THR A 573 -3.901 -0.486 -10.634 1.00 0.00 H new ATOM 0 HG21 THR A 573 -6.047 0.042 -10.000 1.00 0.00 H new ATOM 0 HG22 THR A 573 -6.570 -0.420 -8.363 1.00 0.00 H new ATOM 0 HG23 THR A 573 -5.388 0.892 -8.582 1.00 0.00 H new ATOM 138 N ALA A 574 -5.600 -1.430 -5.573 1.00 0.00 N ATOM 139 CA ALA A 574 -6.595 -2.043 -4.707 1.00 0.00 C ATOM 140 C ALA A 574 -7.911 -2.253 -5.447 1.00 0.00 C ATOM 141 O ALA A 574 -8.598 -1.295 -5.795 1.00 0.00 O ATOM 142 CB ALA A 574 -6.813 -1.188 -3.466 1.00 0.00 C ATOM 0 H ALA A 574 -5.305 -0.498 -5.282 1.00 0.00 H new ATOM 0 HA ALA A 574 -6.222 -3.020 -4.400 1.00 0.00 H new ATOM 0 HB1 ALA A 574 -7.560 -1.658 -2.827 1.00 0.00 H new ATOM 0 HB2 ALA A 574 -5.875 -1.094 -2.919 1.00 0.00 H new ATOM 0 HB3 ALA A 574 -7.161 -0.198 -3.762 1.00 0.00 H new ATOM 148 N THR A 575 -8.261 -3.512 -5.681 1.00 0.00 N ATOM 149 CA THR A 575 -9.504 -3.837 -6.372 1.00 0.00 C ATOM 150 C THR A 575 -10.695 -3.581 -5.455 1.00 0.00 C ATOM 151 O THR A 575 -11.791 -3.254 -5.913 1.00 0.00 O ATOM 152 CB THR A 575 -9.494 -5.295 -6.833 1.00 0.00 C ATOM 153 OG1 THR A 575 -9.282 -6.169 -5.736 1.00 0.00 O ATOM 154 CG2 THR A 575 -8.428 -5.586 -7.867 1.00 0.00 C ATOM 0 H THR A 575 -7.705 -4.321 -5.404 1.00 0.00 H new ATOM 0 HA THR A 575 -9.592 -3.198 -7.251 1.00 0.00 H new ATOM 0 HB THR A 575 -10.472 -5.462 -7.285 1.00 0.00 H new ATOM 0 HG1 THR A 575 -9.281 -7.097 -6.052 1.00 0.00 H new ATOM 0 HG21 THR A 575 -8.475 -6.637 -8.152 1.00 0.00 H new ATOM 0 HG22 THR A 575 -8.595 -4.964 -8.746 1.00 0.00 H new ATOM 0 HG23 THR A 575 -7.446 -5.367 -7.449 1.00 0.00 H new ATOM 162 N THR A 576 -10.463 -3.721 -4.154 1.00 0.00 N ATOM 163 CA THR A 576 -11.497 -3.497 -3.154 1.00 0.00 C ATOM 164 C THR A 576 -10.976 -2.564 -2.063 1.00 0.00 C ATOM 165 O THR A 576 -9.766 -2.380 -1.925 1.00 0.00 O ATOM 166 CB THR A 576 -11.939 -4.826 -2.539 1.00 0.00 C ATOM 167 OG1 THR A 576 -10.829 -5.687 -2.359 1.00 0.00 O ATOM 168 CG2 THR A 576 -12.959 -5.563 -3.380 1.00 0.00 C ATOM 0 H THR A 576 -9.559 -3.991 -3.767 1.00 0.00 H new ATOM 0 HA THR A 576 -12.356 -3.033 -3.638 1.00 0.00 H new ATOM 0 HB THR A 576 -12.397 -4.566 -1.585 1.00 0.00 H new ATOM 0 HG1 THR A 576 -11.131 -6.531 -1.963 1.00 0.00 H new ATOM 0 HG21 THR A 576 -13.230 -6.497 -2.888 1.00 0.00 H new ATOM 0 HG22 THR A 576 -13.848 -4.944 -3.499 1.00 0.00 H new ATOM 0 HG23 THR A 576 -12.534 -5.780 -4.360 1.00 0.00 H new ATOM 176 N PRO A 577 -11.875 -1.959 -1.270 1.00 0.00 N ATOM 177 CA PRO A 577 -11.485 -1.047 -0.193 1.00 0.00 C ATOM 178 C PRO A 577 -10.396 -1.641 0.696 1.00 0.00 C ATOM 179 O PRO A 577 -10.638 -2.588 1.443 1.00 0.00 O ATOM 180 CB PRO A 577 -12.780 -0.839 0.608 1.00 0.00 C ATOM 181 CG PRO A 577 -13.762 -1.828 0.063 1.00 0.00 C ATOM 182 CD PRO A 577 -13.332 -2.111 -1.348 1.00 0.00 C ATOM 0 HA PRO A 577 -11.066 -0.119 -0.583 1.00 0.00 H new ATOM 0 HB2 PRO A 577 -12.611 -1.002 1.672 1.00 0.00 H new ATOM 0 HB3 PRO A 577 -13.149 0.180 0.496 1.00 0.00 H new ATOM 0 HG2 PRO A 577 -13.767 -2.741 0.659 1.00 0.00 H new ATOM 0 HG3 PRO A 577 -14.775 -1.425 0.088 1.00 0.00 H new ATOM 0 HD2 PRO A 577 -13.619 -3.113 -1.667 1.00 0.00 H new ATOM 0 HD3 PRO A 577 -13.776 -1.411 -2.056 1.00 0.00 H new ATOM 190 N THR A 578 -9.196 -1.076 0.607 1.00 0.00 N ATOM 191 CA THR A 578 -8.066 -1.549 1.403 1.00 0.00 C ATOM 192 C THR A 578 -7.437 -0.402 2.191 1.00 0.00 C ATOM 193 O THR A 578 -7.319 0.716 1.693 1.00 0.00 O ATOM 194 CB THR A 578 -7.021 -2.218 0.500 1.00 0.00 C ATOM 195 OG1 THR A 578 -7.571 -3.356 -0.140 1.00 0.00 O ATOM 196 CG2 THR A 578 -5.783 -2.669 1.246 1.00 0.00 C ATOM 0 H THR A 578 -8.980 -0.291 -0.007 1.00 0.00 H new ATOM 0 HA THR A 578 -8.435 -2.287 2.116 1.00 0.00 H new ATOM 0 HB THR A 578 -6.732 -1.455 -0.222 1.00 0.00 H new ATOM 0 HG1 THR A 578 -8.298 -3.077 -0.735 1.00 0.00 H new ATOM 0 HG21 THR A 578 -5.086 -3.133 0.548 1.00 0.00 H new ATOM 0 HG22 THR A 578 -5.307 -1.808 1.715 1.00 0.00 H new ATOM 0 HG23 THR A 578 -6.063 -3.391 2.013 1.00 0.00 H new ATOM 204 N TYR A 579 -7.042 -0.690 3.430 1.00 0.00 N ATOM 205 CA TYR A 579 -6.433 0.314 4.298 1.00 0.00 C ATOM 206 C TYR A 579 -4.911 0.306 4.171 1.00 0.00 C ATOM 207 O TYR A 579 -4.314 -0.702 3.792 1.00 0.00 O ATOM 208 CB TYR A 579 -6.830 0.054 5.753 1.00 0.00 C ATOM 209 CG TYR A 579 -8.326 0.027 5.970 1.00 0.00 C ATOM 210 CD1 TYR A 579 -9.128 1.052 5.490 1.00 0.00 C ATOM 211 CD2 TYR A 579 -8.934 -1.022 6.645 1.00 0.00 C ATOM 212 CE1 TYR A 579 -10.495 1.035 5.678 1.00 0.00 C ATOM 213 CE2 TYR A 579 -10.302 -1.047 6.839 1.00 0.00 C ATOM 214 CZ TYR A 579 -11.078 -0.017 6.353 1.00 0.00 C ATOM 215 OH TYR A 579 -12.441 -0.037 6.542 1.00 0.00 O ATOM 0 H TYR A 579 -7.133 -1.613 3.855 1.00 0.00 H new ATOM 0 HA TYR A 579 -6.796 1.294 3.988 1.00 0.00 H new ATOM 0 HB2 TYR A 579 -6.406 -0.898 6.073 1.00 0.00 H new ATOM 0 HB3 TYR A 579 -6.392 0.826 6.385 1.00 0.00 H new ATOM 0 HD1 TYR A 579 -8.675 1.877 4.960 1.00 0.00 H new ATOM 0 HD2 TYR A 579 -8.328 -1.832 7.025 1.00 0.00 H new ATOM 0 HE1 TYR A 579 -11.105 1.841 5.299 1.00 0.00 H new ATOM 0 HE2 TYR A 579 -10.760 -1.869 7.369 1.00 0.00 H new ATOM 0 HH TYR A 579 -12.691 -0.847 7.034 1.00 0.00 H new ATOM 225 N CYS A 580 -4.292 1.436 4.497 1.00 0.00 N ATOM 226 CA CYS A 580 -2.841 1.570 4.430 1.00 0.00 C ATOM 227 C CYS A 580 -2.189 1.040 5.702 1.00 0.00 C ATOM 228 O CYS A 580 -2.493 1.495 6.801 1.00 0.00 O ATOM 229 CB CYS A 580 -2.458 3.036 4.216 1.00 0.00 C ATOM 230 SG CYS A 580 -0.689 3.312 3.970 1.00 0.00 S ATOM 0 H CYS A 580 -4.776 2.277 4.812 1.00 0.00 H new ATOM 0 HA CYS A 580 -2.481 0.980 3.587 1.00 0.00 H new ATOM 0 HB2 CYS A 580 -2.998 3.418 3.349 1.00 0.00 H new ATOM 0 HB3 CYS A 580 -2.788 3.616 5.078 1.00 0.00 H new ATOM 0 HG CYS A 580 -0.442 4.588 3.993 1.00 0.00 H new ATOM 235 N TYR A 581 -1.289 0.078 5.546 1.00 0.00 N ATOM 236 CA TYR A 581 -0.593 -0.509 6.685 1.00 0.00 C ATOM 237 C TYR A 581 0.245 0.537 7.421 1.00 0.00 C ATOM 238 O TYR A 581 0.690 0.308 8.546 1.00 0.00 O ATOM 239 CB TYR A 581 0.304 -1.655 6.215 1.00 0.00 C ATOM 240 CG TYR A 581 0.176 -2.908 7.050 1.00 0.00 C ATOM 241 CD1 TYR A 581 -1.043 -3.564 7.165 1.00 0.00 C ATOM 242 CD2 TYR A 581 1.272 -3.434 7.719 1.00 0.00 C ATOM 243 CE1 TYR A 581 -1.164 -4.711 7.928 1.00 0.00 C ATOM 244 CE2 TYR A 581 1.159 -4.581 8.483 1.00 0.00 C ATOM 245 CZ TYR A 581 -0.062 -5.215 8.583 1.00 0.00 C ATOM 246 OH TYR A 581 -0.179 -6.357 9.342 1.00 0.00 O ATOM 0 H TYR A 581 -1.023 -0.313 4.642 1.00 0.00 H new ATOM 0 HA TYR A 581 -1.342 -0.893 7.377 1.00 0.00 H new ATOM 0 HB2 TYR A 581 0.062 -1.893 5.179 1.00 0.00 H new ATOM 0 HB3 TYR A 581 1.342 -1.322 6.231 1.00 0.00 H new ATOM 0 HD1 TYR A 581 -1.909 -3.173 6.651 1.00 0.00 H new ATOM 0 HD2 TYR A 581 2.229 -2.939 7.642 1.00 0.00 H new ATOM 0 HE1 TYR A 581 -2.119 -5.210 8.010 1.00 0.00 H new ATOM 0 HE2 TYR A 581 2.021 -4.978 8.998 1.00 0.00 H new ATOM 0 HH TYR A 581 0.691 -6.579 9.736 1.00 0.00 H new ATOM 256 N GLU A 582 0.468 1.679 6.776 1.00 0.00 N ATOM 257 CA GLU A 582 1.265 2.750 7.367 1.00 0.00 C ATOM 258 C GLU A 582 0.422 3.675 8.243 1.00 0.00 C ATOM 259 O GLU A 582 0.718 3.861 9.424 1.00 0.00 O ATOM 260 CB GLU A 582 1.947 3.565 6.265 1.00 0.00 C ATOM 261 CG GLU A 582 2.954 4.578 6.789 1.00 0.00 C ATOM 262 CD GLU A 582 2.315 5.908 7.141 1.00 0.00 C ATOM 263 OE1 GLU A 582 1.798 6.038 8.271 1.00 0.00 O ATOM 264 OE2 GLU A 582 2.333 6.819 6.288 1.00 0.00 O ATOM 0 H GLU A 582 0.108 1.886 5.844 1.00 0.00 H new ATOM 0 HA GLU A 582 2.017 2.284 8.003 1.00 0.00 H new ATOM 0 HB2 GLU A 582 2.453 2.883 5.581 1.00 0.00 H new ATOM 0 HB3 GLU A 582 1.185 4.088 5.688 1.00 0.00 H new ATOM 0 HG2 GLU A 582 3.447 4.171 7.672 1.00 0.00 H new ATOM 0 HG3 GLU A 582 3.727 4.738 6.038 1.00 0.00 H new ATOM 271 N CYS A 583 -0.616 4.270 7.660 1.00 0.00 N ATOM 272 CA CYS A 583 -1.478 5.192 8.399 1.00 0.00 C ATOM 273 C CYS A 583 -2.901 4.657 8.549 1.00 0.00 C ATOM 274 O CYS A 583 -3.812 5.401 8.912 1.00 0.00 O ATOM 275 CB CYS A 583 -1.513 6.550 7.696 1.00 0.00 C ATOM 276 SG CYS A 583 -2.162 6.489 6.009 1.00 0.00 S ATOM 0 H CYS A 583 -0.880 4.132 6.685 1.00 0.00 H new ATOM 0 HA CYS A 583 -1.057 5.299 9.399 1.00 0.00 H new ATOM 0 HB2 CYS A 583 -2.122 7.236 8.284 1.00 0.00 H new ATOM 0 HB3 CYS A 583 -0.504 6.961 7.671 1.00 0.00 H new ATOM 0 HG CYS A 583 -1.179 6.578 5.163 1.00 0.00 H new ATOM 281 N GLU A 584 -3.092 3.370 8.273 1.00 0.00 N ATOM 282 CA GLU A 584 -4.412 2.750 8.383 1.00 0.00 C ATOM 283 C GLU A 584 -5.478 3.605 7.700 1.00 0.00 C ATOM 284 O GLU A 584 -6.507 3.929 8.297 1.00 0.00 O ATOM 285 CB GLU A 584 -4.776 2.538 9.854 1.00 0.00 C ATOM 286 CG GLU A 584 -4.054 1.364 10.496 1.00 0.00 C ATOM 287 CD GLU A 584 -4.134 1.389 12.010 1.00 0.00 C ATOM 288 OE1 GLU A 584 -3.903 2.465 12.600 1.00 0.00 O ATOM 289 OE2 GLU A 584 -4.426 0.330 12.606 1.00 0.00 O ATOM 0 H GLU A 584 -2.352 2.736 7.972 1.00 0.00 H new ATOM 0 HA GLU A 584 -4.374 1.783 7.881 1.00 0.00 H new ATOM 0 HB2 GLU A 584 -4.544 3.445 10.412 1.00 0.00 H new ATOM 0 HB3 GLU A 584 -5.852 2.381 9.935 1.00 0.00 H new ATOM 0 HG2 GLU A 584 -4.484 0.432 10.128 1.00 0.00 H new ATOM 0 HG3 GLU A 584 -3.008 1.374 10.191 1.00 0.00 H new ATOM 296 N GLY A 585 -5.223 3.974 6.448 1.00 0.00 N ATOM 297 CA GLY A 585 -6.166 4.795 5.712 1.00 0.00 C ATOM 298 C GLY A 585 -6.616 4.157 4.410 1.00 0.00 C ATOM 299 O GLY A 585 -5.799 3.848 3.543 1.00 0.00 O ATOM 0 H GLY A 585 -4.381 3.719 5.931 1.00 0.00 H new ATOM 0 HA2 GLY A 585 -7.038 4.986 6.337 1.00 0.00 H new ATOM 0 HA3 GLY A 585 -5.709 5.761 5.498 1.00 0.00 H new ATOM 303 N LEU A 586 -7.925 3.969 4.278 1.00 0.00 N ATOM 304 CA LEU A 586 -8.513 3.376 3.080 1.00 0.00 C ATOM 305 C LEU A 586 -7.935 3.996 1.809 1.00 0.00 C ATOM 306 O LEU A 586 -7.822 5.217 1.698 1.00 0.00 O ATOM 307 CB LEU A 586 -10.030 3.562 3.107 1.00 0.00 C ATOM 308 CG LEU A 586 -10.791 2.805 2.022 1.00 0.00 C ATOM 309 CD1 LEU A 586 -10.906 1.332 2.378 1.00 0.00 C ATOM 310 CD2 LEU A 586 -12.169 3.416 1.817 1.00 0.00 C ATOM 0 H LEU A 586 -8.606 4.222 4.994 1.00 0.00 H new ATOM 0 HA LEU A 586 -8.272 2.313 3.073 1.00 0.00 H new ATOM 0 HB2 LEU A 586 -10.403 3.244 4.081 1.00 0.00 H new ATOM 0 HB3 LEU A 586 -10.253 4.625 3.012 1.00 0.00 H new ATOM 0 HG LEU A 586 -10.235 2.887 1.088 1.00 0.00 H new ATOM 0 HD11 LEU A 586 -11.452 0.809 1.592 1.00 0.00 H new ATOM 0 HD12 LEU A 586 -9.909 0.902 2.475 1.00 0.00 H new ATOM 0 HD13 LEU A 586 -11.440 1.227 3.322 1.00 0.00 H new ATOM 0 HD21 LEU A 586 -12.699 2.865 1.040 1.00 0.00 H new ATOM 0 HD22 LEU A 586 -12.733 3.363 2.748 1.00 0.00 H new ATOM 0 HD23 LEU A 586 -12.064 4.458 1.515 1.00 0.00 H new ATOM 322 N LEU A 587 -7.572 3.145 0.854 1.00 0.00 N ATOM 323 CA LEU A 587 -7.008 3.606 -0.411 1.00 0.00 C ATOM 324 C LEU A 587 -8.096 3.742 -1.471 1.00 0.00 C ATOM 325 O LEU A 587 -7.900 3.380 -2.630 1.00 0.00 O ATOM 326 CB LEU A 587 -5.927 2.635 -0.895 1.00 0.00 C ATOM 327 CG LEU A 587 -4.668 2.580 -0.023 1.00 0.00 C ATOM 328 CD1 LEU A 587 -4.539 1.223 0.658 1.00 0.00 C ATOM 329 CD2 LEU A 587 -3.429 2.880 -0.855 1.00 0.00 C ATOM 0 H LEU A 587 -7.658 2.132 0.932 1.00 0.00 H new ATOM 0 HA LEU A 587 -6.560 4.586 -0.247 1.00 0.00 H new ATOM 0 HB2 LEU A 587 -6.357 1.635 -0.950 1.00 0.00 H new ATOM 0 HB3 LEU A 587 -5.637 2.913 -1.908 1.00 0.00 H new ATOM 0 HG LEU A 587 -4.757 3.342 0.752 1.00 0.00 H new ATOM 0 HD11 LEU A 587 -3.638 1.208 1.271 1.00 0.00 H new ATOM 0 HD12 LEU A 587 -5.410 1.048 1.289 1.00 0.00 H new ATOM 0 HD13 LEU A 587 -4.476 0.441 -0.098 1.00 0.00 H new ATOM 0 HD21 LEU A 587 -2.545 2.837 -0.219 1.00 0.00 H new ATOM 0 HD22 LEU A 587 -3.339 2.143 -1.653 1.00 0.00 H new ATOM 0 HD23 LEU A 587 -3.515 3.876 -1.290 1.00 0.00 H new ATOM 341 N TRP A 588 -9.246 4.265 -1.059 1.00 0.00 N ATOM 342 CA TRP A 588 -10.374 4.450 -1.965 1.00 0.00 C ATOM 343 C TRP A 588 -10.592 5.930 -2.267 1.00 0.00 C ATOM 344 O TRP A 588 -9.737 6.766 -1.973 1.00 0.00 O ATOM 345 CB TRP A 588 -11.642 3.844 -1.354 1.00 0.00 C ATOM 346 CG TRP A 588 -12.347 2.898 -2.273 1.00 0.00 C ATOM 347 CD1 TRP A 588 -13.692 2.806 -2.488 1.00 0.00 C ATOM 348 CD2 TRP A 588 -11.740 1.904 -3.098 1.00 0.00 C ATOM 349 NE1 TRP A 588 -13.956 1.816 -3.404 1.00 0.00 N ATOM 350 CE2 TRP A 588 -12.771 1.248 -3.794 1.00 0.00 C ATOM 351 CE3 TRP A 588 -10.420 1.509 -3.317 1.00 0.00 C ATOM 352 CZ2 TRP A 588 -12.520 0.215 -4.694 1.00 0.00 C ATOM 353 CZ3 TRP A 588 -10.173 0.488 -4.208 1.00 0.00 C ATOM 354 CH2 TRP A 588 -11.216 -0.149 -4.889 1.00 0.00 C ATOM 0 H TRP A 588 -9.422 4.569 -0.101 1.00 0.00 H new ATOM 0 HA TRP A 588 -10.150 3.940 -2.902 1.00 0.00 H new ATOM 0 HB2 TRP A 588 -11.379 3.319 -0.435 1.00 0.00 H new ATOM 0 HB3 TRP A 588 -12.324 4.648 -1.078 1.00 0.00 H new ATOM 0 HD1 TRP A 588 -14.439 3.421 -2.009 1.00 0.00 H new ATOM 0 HE1 TRP A 588 -14.882 1.548 -3.739 1.00 0.00 H new ATOM 0 HE3 TRP A 588 -9.607 1.995 -2.798 1.00 0.00 H new ATOM 0 HZ2 TRP A 588 -13.324 -0.280 -5.218 1.00 0.00 H new ATOM 0 HZ3 TRP A 588 -9.155 0.173 -4.384 1.00 0.00 H new ATOM 0 HH2 TRP A 588 -10.987 -0.944 -5.583 1.00 0.00 H new ATOM 401 N ARG A 592 -8.011 4.191 -6.694 1.00 0.00 N ATOM 402 CA ARG A 592 -7.905 2.971 -5.897 1.00 0.00 C ATOM 403 C ARG A 592 -6.464 2.457 -5.864 1.00 0.00 C ATOM 404 O ARG A 592 -6.086 1.706 -4.966 1.00 0.00 O ATOM 405 CB ARG A 592 -8.829 1.888 -6.456 1.00 0.00 C ATOM 406 CG ARG A 592 -8.861 1.830 -7.975 1.00 0.00 C ATOM 407 CD ARG A 592 -9.199 0.434 -8.476 1.00 0.00 C ATOM 408 NE ARG A 592 -10.387 0.430 -9.325 1.00 0.00 N ATOM 409 CZ ARG A 592 -10.387 0.806 -10.603 1.00 0.00 C ATOM 410 NH1 ARG A 592 -9.265 1.216 -11.180 1.00 0.00 N ATOM 411 NH2 ARG A 592 -11.512 0.771 -11.304 1.00 0.00 N ATOM 0 HA ARG A 592 -8.209 3.210 -4.878 1.00 0.00 H new ATOM 0 HB2 ARG A 592 -8.511 0.919 -6.072 1.00 0.00 H new ATOM 0 HB3 ARG A 592 -9.840 2.061 -6.087 1.00 0.00 H new ATOM 0 HG2 ARG A 592 -9.597 2.540 -8.351 1.00 0.00 H new ATOM 0 HG3 ARG A 592 -7.893 2.135 -8.372 1.00 0.00 H new ATOM 0 HD2 ARG A 592 -8.353 0.035 -9.035 1.00 0.00 H new ATOM 0 HD3 ARG A 592 -9.360 -0.228 -7.625 1.00 0.00 H new ATOM 0 HE ARG A 592 -11.269 0.121 -8.915 1.00 0.00 H new ATOM 0 HH11 ARG A 592 -8.397 1.244 -10.645 1.00 0.00 H new ATOM 0 HH12 ARG A 592 -9.270 1.503 -12.159 1.00 0.00 H new ATOM 0 HH21 ARG A 592 -12.377 0.456 -10.865 1.00 0.00 H new ATOM 0 HH22 ARG A 592 -11.512 1.059 -12.283 1.00 0.00 H new ATOM 425 N GLN A 593 -5.669 2.867 -6.852 1.00 0.00 N ATOM 426 CA GLN A 593 -4.269 2.451 -6.947 1.00 0.00 C ATOM 427 C GLN A 593 -3.570 2.508 -5.589 1.00 0.00 C ATOM 428 O GLN A 593 -3.997 3.232 -4.688 1.00 0.00 O ATOM 429 CB GLN A 593 -3.524 3.336 -7.948 1.00 0.00 C ATOM 430 CG GLN A 593 -2.389 2.622 -8.661 1.00 0.00 C ATOM 431 CD GLN A 593 -2.324 2.959 -10.137 1.00 0.00 C ATOM 432 OE1 GLN A 593 -3.085 3.792 -10.630 1.00 0.00 O ATOM 433 NE2 GLN A 593 -1.412 2.311 -10.853 1.00 0.00 N ATOM 0 H GLN A 593 -5.972 3.489 -7.601 1.00 0.00 H new ATOM 0 HA GLN A 593 -4.255 1.417 -7.291 1.00 0.00 H new ATOM 0 HB2 GLN A 593 -4.232 3.707 -8.689 1.00 0.00 H new ATOM 0 HB3 GLN A 593 -3.124 4.205 -7.425 1.00 0.00 H new ATOM 0 HG2 GLN A 593 -1.443 2.889 -8.189 1.00 0.00 H new ATOM 0 HG3 GLN A 593 -2.511 1.545 -8.543 1.00 0.00 H new ATOM 0 HE21 GLN A 593 -0.802 1.628 -10.404 1.00 0.00 H new ATOM 0 HE22 GLN A 593 -1.322 2.496 -11.852 1.00 0.00 H new ATOM 442 N GLY A 594 -2.494 1.739 -5.452 1.00 0.00 N ATOM 443 CA GLY A 594 -1.748 1.714 -4.205 1.00 0.00 C ATOM 444 C GLY A 594 -0.416 1.002 -4.337 1.00 0.00 C ATOM 445 O GLY A 594 0.020 0.682 -5.443 1.00 0.00 O ATOM 0 H GLY A 594 -2.124 1.131 -6.183 1.00 0.00 H new ATOM 0 HA2 GLY A 594 -1.578 2.736 -3.867 1.00 0.00 H new ATOM 0 HA3 GLY A 594 -2.345 1.220 -3.438 1.00 0.00 H new ATOM 449 N MET A 595 0.225 0.753 -3.203 1.00 0.00 N ATOM 450 CA MET A 595 1.514 0.073 -3.178 1.00 0.00 C ATOM 451 C MET A 595 1.443 -1.159 -2.281 1.00 0.00 C ATOM 452 O MET A 595 0.756 -1.150 -1.262 1.00 0.00 O ATOM 453 CB MET A 595 2.599 1.024 -2.672 1.00 0.00 C ATOM 454 CG MET A 595 2.947 2.126 -3.659 1.00 0.00 C ATOM 455 SD MET A 595 3.792 1.499 -5.122 1.00 0.00 S ATOM 456 CE MET A 595 5.098 0.538 -4.366 1.00 0.00 C ATOM 0 H MET A 595 -0.129 1.013 -2.283 1.00 0.00 H new ATOM 0 HA MET A 595 1.763 -0.243 -4.191 1.00 0.00 H new ATOM 0 HB2 MET A 595 2.268 1.476 -1.737 1.00 0.00 H new ATOM 0 HB3 MET A 595 3.498 0.450 -2.448 1.00 0.00 H new ATOM 0 HG2 MET A 595 2.035 2.639 -3.962 1.00 0.00 H new ATOM 0 HG3 MET A 595 3.580 2.864 -3.166 1.00 0.00 H new ATOM 0 HE1 MET A 595 5.883 0.352 -5.099 1.00 0.00 H new ATOM 0 HE2 MET A 595 5.513 1.089 -3.522 1.00 0.00 H new ATOM 0 HE3 MET A 595 4.695 -0.412 -4.017 1.00 0.00 H new ATOM 466 N ARG A 596 2.146 -2.220 -2.662 1.00 0.00 N ATOM 467 CA ARG A 596 2.140 -3.448 -1.876 1.00 0.00 C ATOM 468 C ARG A 596 3.486 -4.160 -1.952 1.00 0.00 C ATOM 469 O ARG A 596 4.117 -4.210 -3.006 1.00 0.00 O ATOM 470 CB ARG A 596 1.020 -4.373 -2.363 1.00 0.00 C ATOM 471 CG ARG A 596 1.066 -5.779 -1.778 1.00 0.00 C ATOM 472 CD ARG A 596 0.645 -6.815 -2.805 1.00 0.00 C ATOM 473 NE ARG A 596 0.576 -8.158 -2.234 1.00 0.00 N ATOM 474 CZ ARG A 596 0.622 -9.276 -2.956 1.00 0.00 C ATOM 475 NH1 ARG A 596 0.730 -9.217 -4.277 1.00 0.00 N ATOM 476 NH2 ARG A 596 0.558 -10.455 -2.354 1.00 0.00 N ATOM 0 H ARG A 596 2.722 -2.255 -3.503 1.00 0.00 H new ATOM 0 HA ARG A 596 1.961 -3.185 -0.833 1.00 0.00 H new ATOM 0 HB2 ARG A 596 0.059 -3.921 -2.116 1.00 0.00 H new ATOM 0 HB3 ARG A 596 1.070 -4.443 -3.450 1.00 0.00 H new ATOM 0 HG2 ARG A 596 2.075 -5.998 -1.429 1.00 0.00 H new ATOM 0 HG3 ARG A 596 0.410 -5.836 -0.910 1.00 0.00 H new ATOM 0 HD2 ARG A 596 -0.329 -6.545 -3.214 1.00 0.00 H new ATOM 0 HD3 ARG A 596 1.352 -6.810 -3.635 1.00 0.00 H new ATOM 0 HE ARG A 596 0.487 -8.244 -1.222 1.00 0.00 H new ATOM 0 HH11 ARG A 596 0.778 -8.312 -4.745 1.00 0.00 H new ATOM 0 HH12 ARG A 596 0.765 -10.077 -4.825 1.00 0.00 H new ATOM 0 HH21 ARG A 596 0.474 -10.505 -1.339 1.00 0.00 H new ATOM 0 HH22 ARG A 596 0.593 -11.312 -2.906 1.00 0.00 H new ATOM 490 N CYS A 597 3.909 -4.726 -0.826 1.00 0.00 N ATOM 491 CA CYS A 597 5.170 -5.452 -0.763 1.00 0.00 C ATOM 492 C CYS A 597 5.019 -6.833 -1.397 1.00 0.00 C ATOM 493 O CYS A 597 3.974 -7.470 -1.275 1.00 0.00 O ATOM 494 CB CYS A 597 5.628 -5.589 0.691 1.00 0.00 C ATOM 495 SG CYS A 597 7.180 -6.493 0.898 1.00 0.00 S ATOM 0 H CYS A 597 3.396 -4.695 0.055 1.00 0.00 H new ATOM 0 HA CYS A 597 5.922 -4.892 -1.319 1.00 0.00 H new ATOM 0 HB2 CYS A 597 5.741 -4.593 1.120 1.00 0.00 H new ATOM 0 HB3 CYS A 597 4.848 -6.095 1.260 1.00 0.00 H new ATOM 0 HG CYS A 597 8.142 -5.843 0.313 1.00 0.00 H new ATOM 500 N THR A 598 6.068 -7.289 -2.074 1.00 0.00 N ATOM 501 CA THR A 598 6.046 -8.594 -2.726 1.00 0.00 C ATOM 502 C THR A 598 6.746 -9.637 -1.864 1.00 0.00 C ATOM 503 O THR A 598 7.346 -10.582 -2.376 1.00 0.00 O ATOM 504 CB THR A 598 6.715 -8.516 -4.098 1.00 0.00 C ATOM 505 OG1 THR A 598 8.109 -8.306 -3.966 1.00 0.00 O ATOM 506 CG2 THR A 598 6.164 -7.407 -4.969 1.00 0.00 C ATOM 0 H THR A 598 6.942 -6.776 -2.185 1.00 0.00 H new ATOM 0 HA THR A 598 5.006 -8.891 -2.857 1.00 0.00 H new ATOM 0 HB THR A 598 6.504 -9.472 -4.577 1.00 0.00 H new ATOM 0 HG1 THR A 598 8.592 -8.959 -4.515 1.00 0.00 H new ATOM 0 HG21 THR A 598 6.682 -7.407 -5.928 1.00 0.00 H new ATOM 0 HG22 THR A 598 5.098 -7.568 -5.132 1.00 0.00 H new ATOM 0 HG23 THR A 598 6.315 -6.447 -4.475 1.00 0.00 H new ATOM 514 N GLU A 599 6.668 -9.454 -0.551 1.00 0.00 N ATOM 515 CA GLU A 599 7.298 -10.373 0.390 1.00 0.00 C ATOM 516 C GLU A 599 6.405 -10.618 1.602 1.00 0.00 C ATOM 517 O GLU A 599 6.304 -11.743 2.092 1.00 0.00 O ATOM 518 CB GLU A 599 8.653 -9.826 0.847 1.00 0.00 C ATOM 519 CG GLU A 599 9.399 -9.060 -0.234 1.00 0.00 C ATOM 520 CD GLU A 599 10.903 -9.110 -0.051 1.00 0.00 C ATOM 521 OE1 GLU A 599 11.356 -9.404 1.076 1.00 0.00 O ATOM 522 OE2 GLU A 599 11.630 -8.855 -1.035 1.00 0.00 O ATOM 0 H GLU A 599 6.174 -8.676 -0.113 1.00 0.00 H new ATOM 0 HA GLU A 599 7.450 -11.322 -0.124 1.00 0.00 H new ATOM 0 HB2 GLU A 599 8.500 -9.171 1.704 1.00 0.00 H new ATOM 0 HB3 GLU A 599 9.274 -10.655 1.187 1.00 0.00 H new ATOM 0 HG2 GLU A 599 9.141 -9.472 -1.210 1.00 0.00 H new ATOM 0 HG3 GLU A 599 9.071 -8.021 -0.230 1.00 0.00 H new ATOM 529 N CYS A 600 5.761 -9.560 2.087 1.00 0.00 N ATOM 530 CA CYS A 600 4.882 -9.667 3.246 1.00 0.00 C ATOM 531 C CYS A 600 3.421 -9.484 2.844 1.00 0.00 C ATOM 532 O CYS A 600 2.514 -9.878 3.579 1.00 0.00 O ATOM 533 CB CYS A 600 5.265 -8.628 4.301 1.00 0.00 C ATOM 534 SG CYS A 600 7.045 -8.492 4.595 1.00 0.00 S ATOM 0 H CYS A 600 5.832 -8.621 1.696 1.00 0.00 H new ATOM 0 HA CYS A 600 5.001 -10.665 3.667 1.00 0.00 H new ATOM 0 HB2 CYS A 600 4.884 -7.655 3.992 1.00 0.00 H new ATOM 0 HB3 CYS A 600 4.771 -8.880 5.239 1.00 0.00 H new ATOM 0 HG CYS A 600 7.267 -7.587 5.501 1.00 0.00 H new ATOM 539 N GLY A 601 3.198 -8.883 1.680 1.00 0.00 N ATOM 540 CA GLY A 601 1.842 -8.659 1.212 1.00 0.00 C ATOM 541 C GLY A 601 1.266 -7.341 1.695 1.00 0.00 C ATOM 542 O GLY A 601 0.167 -6.956 1.297 1.00 0.00 O ATOM 0 H GLY A 601 3.930 -8.548 1.053 1.00 0.00 H new ATOM 0 HA2 GLY A 601 1.830 -8.678 0.122 1.00 0.00 H new ATOM 0 HA3 GLY A 601 1.205 -9.476 1.552 1.00 0.00 H new ATOM 546 N VAL A 602 2.008 -6.645 2.554 1.00 0.00 N ATOM 547 CA VAL A 602 1.563 -5.363 3.088 1.00 0.00 C ATOM 548 C VAL A 602 1.209 -4.394 1.965 1.00 0.00 C ATOM 549 O VAL A 602 1.834 -4.407 0.907 1.00 0.00 O ATOM 550 CB VAL A 602 2.642 -4.724 3.984 1.00 0.00 C ATOM 551 CG1 VAL A 602 3.901 -4.417 3.183 1.00 0.00 C ATOM 552 CG2 VAL A 602 2.106 -3.467 4.651 1.00 0.00 C ATOM 0 H VAL A 602 2.920 -6.949 2.894 1.00 0.00 H new ATOM 0 HA VAL A 602 0.674 -5.560 3.687 1.00 0.00 H new ATOM 0 HB VAL A 602 2.906 -5.439 4.763 1.00 0.00 H new ATOM 0 HG11 VAL A 602 4.648 -3.967 3.837 1.00 0.00 H new ATOM 0 HG12 VAL A 602 4.298 -5.340 2.761 1.00 0.00 H new ATOM 0 HG13 VAL A 602 3.660 -3.724 2.377 1.00 0.00 H new ATOM 0 HG21 VAL A 602 2.882 -3.030 5.280 1.00 0.00 H new ATOM 0 HG22 VAL A 602 1.810 -2.748 3.887 1.00 0.00 H new ATOM 0 HG23 VAL A 602 1.242 -3.721 5.265 1.00 0.00 H new ATOM 562 N LYS A 603 0.207 -3.553 2.202 1.00 0.00 N ATOM 563 CA LYS A 603 -0.221 -2.579 1.204 1.00 0.00 C ATOM 564 C LYS A 603 -0.264 -1.176 1.802 1.00 0.00 C ATOM 565 O LYS A 603 -0.648 -0.993 2.957 1.00 0.00 O ATOM 566 CB LYS A 603 -1.595 -2.950 0.646 1.00 0.00 C ATOM 567 CG LYS A 603 -1.782 -4.444 0.443 1.00 0.00 C ATOM 568 CD LYS A 603 -2.181 -4.774 -0.985 1.00 0.00 C ATOM 569 CE LYS A 603 -3.352 -5.742 -1.029 1.00 0.00 C ATOM 570 NZ LYS A 603 -2.930 -7.138 -0.724 1.00 0.00 N ATOM 0 H LYS A 603 -0.322 -3.526 3.074 1.00 0.00 H new ATOM 0 HA LYS A 603 0.504 -2.589 0.390 1.00 0.00 H new ATOM 0 HB2 LYS A 603 -2.365 -2.584 1.325 1.00 0.00 H new ATOM 0 HB3 LYS A 603 -1.742 -2.441 -0.306 1.00 0.00 H new ATOM 0 HG2 LYS A 603 -0.856 -4.963 0.691 1.00 0.00 H new ATOM 0 HG3 LYS A 603 -2.546 -4.811 1.128 1.00 0.00 H new ATOM 0 HD2 LYS A 603 -2.447 -3.857 -1.510 1.00 0.00 H new ATOM 0 HD3 LYS A 603 -1.330 -5.207 -1.510 1.00 0.00 H new ATOM 0 HE2 LYS A 603 -4.111 -5.427 -0.312 1.00 0.00 H new ATOM 0 HE3 LYS A 603 -3.813 -5.709 -2.016 1.00 0.00 H new ATOM 0 HZ1 LYS A 603 -3.757 -7.767 -0.764 1.00 0.00 H new ATOM 0 HZ2 LYS A 603 -2.225 -7.448 -1.423 1.00 0.00 H new ATOM 0 HZ3 LYS A 603 -2.513 -7.174 0.228 1.00 0.00 H new ATOM 584 N CYS A 604 0.142 -0.192 1.010 1.00 0.00 N ATOM 585 CA CYS A 604 0.161 1.196 1.458 1.00 0.00 C ATOM 586 C CYS A 604 -0.099 2.151 0.297 1.00 0.00 C ATOM 587 O CYS A 604 -0.245 1.726 -0.848 1.00 0.00 O ATOM 588 CB CYS A 604 1.504 1.525 2.114 1.00 0.00 C ATOM 589 SG CYS A 604 2.924 0.723 1.334 1.00 0.00 S ATOM 0 H CYS A 604 0.463 -0.329 0.052 1.00 0.00 H new ATOM 0 HA CYS A 604 -0.635 1.323 2.192 1.00 0.00 H new ATOM 0 HB2 CYS A 604 1.652 2.605 2.091 1.00 0.00 H new ATOM 0 HB3 CYS A 604 1.465 1.231 3.163 1.00 0.00 H new ATOM 0 HG CYS A 604 3.269 -0.320 2.029 1.00 0.00 H new ATOM 595 N HIS A 605 -0.143 3.444 0.601 1.00 0.00 N ATOM 596 CA HIS A 605 -0.370 4.462 -0.414 1.00 0.00 C ATOM 597 C HIS A 605 0.903 4.701 -1.223 1.00 0.00 C ATOM 598 O HIS A 605 1.940 4.090 -0.957 1.00 0.00 O ATOM 599 CB HIS A 605 -0.840 5.767 0.236 1.00 0.00 C ATOM 600 CG HIS A 605 -2.265 5.726 0.705 1.00 0.00 C ATOM 601 ND1 HIS A 605 -2.623 5.650 2.035 1.00 0.00 N ATOM 602 CD2 HIS A 605 -3.430 5.753 0.010 1.00 0.00 C ATOM 603 CE1 HIS A 605 -3.939 5.632 2.139 1.00 0.00 C ATOM 604 NE2 HIS A 605 -4.453 5.694 0.925 1.00 0.00 N ATOM 0 H HIS A 605 -0.024 3.811 1.545 1.00 0.00 H new ATOM 0 HA HIS A 605 -1.149 4.109 -1.090 1.00 0.00 H new ATOM 0 HB2 HIS A 605 -0.194 5.994 1.084 1.00 0.00 H new ATOM 0 HB3 HIS A 605 -0.725 6.581 -0.479 1.00 0.00 H new ATOM 0 HD1 HIS A 605 -1.971 5.613 2.818 1.00 0.00 H new ATOM 0 HD2 HIS A 605 -3.534 5.810 -1.063 1.00 0.00 H new ATOM 0 HE1 HIS A 605 -4.499 5.576 3.061 1.00 0.00 H new ATOM 612 N GLU A 606 0.820 5.581 -2.215 1.00 0.00 N ATOM 613 CA GLU A 606 1.966 5.886 -3.066 1.00 0.00 C ATOM 614 C GLU A 606 3.096 6.546 -2.278 1.00 0.00 C ATOM 615 O GLU A 606 4.271 6.279 -2.524 1.00 0.00 O ATOM 616 CB GLU A 606 1.538 6.792 -4.223 1.00 0.00 C ATOM 617 CG GLU A 606 1.348 6.052 -5.537 1.00 0.00 C ATOM 618 CD GLU A 606 -0.045 5.473 -5.684 1.00 0.00 C ATOM 619 OE1 GLU A 606 -1.006 6.105 -5.195 1.00 0.00 O ATOM 620 OE2 GLU A 606 -0.177 4.386 -6.286 1.00 0.00 O ATOM 0 H GLU A 606 -0.029 6.096 -2.450 1.00 0.00 H new ATOM 0 HA GLU A 606 2.342 4.943 -3.463 1.00 0.00 H new ATOM 0 HB2 GLU A 606 0.605 7.290 -3.958 1.00 0.00 H new ATOM 0 HB3 GLU A 606 2.288 7.571 -4.360 1.00 0.00 H new ATOM 0 HG2 GLU A 606 1.543 6.733 -6.365 1.00 0.00 H new ATOM 0 HG3 GLU A 606 2.081 5.248 -5.606 1.00 0.00 H new ATOM 627 N LYS A 607 2.739 7.413 -1.336 1.00 0.00 N ATOM 628 CA LYS A 607 3.734 8.111 -0.524 1.00 0.00 C ATOM 629 C LYS A 607 4.057 7.326 0.742 1.00 0.00 C ATOM 630 O LYS A 607 5.214 7.230 1.154 1.00 0.00 O ATOM 631 CB LYS A 607 3.236 9.509 -0.149 1.00 0.00 C ATOM 632 CG LYS A 607 2.453 10.202 -1.254 1.00 0.00 C ATOM 633 CD LYS A 607 3.376 10.779 -2.317 1.00 0.00 C ATOM 634 CE LYS A 607 3.276 10.009 -3.624 1.00 0.00 C ATOM 635 NZ LYS A 607 4.464 9.138 -3.849 1.00 0.00 N ATOM 0 H LYS A 607 1.772 7.650 -1.115 1.00 0.00 H new ATOM 0 HA LYS A 607 4.643 8.202 -1.119 1.00 0.00 H new ATOM 0 HB2 LYS A 607 2.606 9.434 0.737 1.00 0.00 H new ATOM 0 HB3 LYS A 607 4.091 10.129 0.120 1.00 0.00 H new ATOM 0 HG2 LYS A 607 1.766 9.492 -1.714 1.00 0.00 H new ATOM 0 HG3 LYS A 607 1.847 11.000 -0.826 1.00 0.00 H new ATOM 0 HD2 LYS A 607 3.123 11.825 -2.490 1.00 0.00 H new ATOM 0 HD3 LYS A 607 4.405 10.755 -1.958 1.00 0.00 H new ATOM 0 HE2 LYS A 607 2.374 9.397 -3.617 1.00 0.00 H new ATOM 0 HE3 LYS A 607 3.179 10.711 -4.452 1.00 0.00 H new ATOM 0 HZ1 LYS A 607 4.373 8.656 -4.766 1.00 0.00 H new ATOM 0 HZ2 LYS A 607 5.326 9.720 -3.848 1.00 0.00 H new ATOM 0 HZ3 LYS A 607 4.523 8.429 -3.090 1.00 0.00 H new ATOM 649 N CYS A 608 3.023 6.772 1.360 1.00 0.00 N ATOM 650 CA CYS A 608 3.188 6.001 2.586 1.00 0.00 C ATOM 651 C CYS A 608 4.161 4.841 2.391 1.00 0.00 C ATOM 652 O CYS A 608 4.725 4.328 3.357 1.00 0.00 O ATOM 653 CB CYS A 608 1.835 5.478 3.067 1.00 0.00 C ATOM 654 SG CYS A 608 0.787 6.751 3.808 1.00 0.00 S ATOM 0 H CYS A 608 2.060 6.842 1.033 1.00 0.00 H new ATOM 0 HA CYS A 608 3.606 6.664 3.343 1.00 0.00 H new ATOM 0 HB2 CYS A 608 1.308 5.031 2.224 1.00 0.00 H new ATOM 0 HB3 CYS A 608 2.000 4.685 3.797 1.00 0.00 H new ATOM 0 HG CYS A 608 1.103 6.899 5.060 1.00 0.00 H new ATOM 659 N GLN A 609 4.364 4.432 1.140 1.00 0.00 N ATOM 660 CA GLN A 609 5.279 3.334 0.841 1.00 0.00 C ATOM 661 C GLN A 609 6.659 3.609 1.430 1.00 0.00 C ATOM 662 O GLN A 609 7.345 2.695 1.889 1.00 0.00 O ATOM 663 CB GLN A 609 5.378 3.112 -0.673 1.00 0.00 C ATOM 664 CG GLN A 609 6.220 4.152 -1.399 1.00 0.00 C ATOM 665 CD GLN A 609 6.441 3.806 -2.858 1.00 0.00 C ATOM 666 OE1 GLN A 609 7.157 2.858 -3.182 1.00 0.00 O ATOM 667 NE2 GLN A 609 5.825 4.575 -3.749 1.00 0.00 N ATOM 0 H GLN A 609 3.911 4.841 0.323 1.00 0.00 H new ATOM 0 HA GLN A 609 4.884 2.427 1.298 1.00 0.00 H new ATOM 0 HB2 GLN A 609 5.801 2.124 -0.858 1.00 0.00 H new ATOM 0 HB3 GLN A 609 4.374 3.113 -1.096 1.00 0.00 H new ATOM 0 HG2 GLN A 609 5.731 5.123 -1.330 1.00 0.00 H new ATOM 0 HG3 GLN A 609 7.185 4.245 -0.901 1.00 0.00 H new ATOM 0 HE21 GLN A 609 5.241 5.350 -3.436 1.00 0.00 H new ATOM 0 HE22 GLN A 609 5.936 4.390 -4.746 1.00 0.00 H new ATOM 676 N ASP A 610 7.056 4.877 1.419 1.00 0.00 N ATOM 677 CA ASP A 610 8.347 5.278 1.960 1.00 0.00 C ATOM 678 C ASP A 610 8.232 5.572 3.451 1.00 0.00 C ATOM 679 O ASP A 610 9.163 5.326 4.217 1.00 0.00 O ATOM 680 CB ASP A 610 8.875 6.510 1.222 1.00 0.00 C ATOM 681 CG ASP A 610 10.377 6.461 1.016 1.00 0.00 C ATOM 682 OD1 ASP A 610 11.112 6.382 2.022 1.00 0.00 O ATOM 683 OD2 ASP A 610 10.816 6.499 -0.153 1.00 0.00 O ATOM 0 H ASP A 610 6.501 5.644 1.041 1.00 0.00 H new ATOM 0 HA ASP A 610 9.049 4.456 1.818 1.00 0.00 H new ATOM 0 HB2 ASP A 610 8.381 6.590 0.254 1.00 0.00 H new ATOM 0 HB3 ASP A 610 8.617 7.406 1.786 1.00 0.00 H new ATOM 688 N LEU A 611 7.080 6.099 3.855 1.00 0.00 N ATOM 689 CA LEU A 611 6.840 6.424 5.258 1.00 0.00 C ATOM 690 C LEU A 611 6.688 5.157 6.094 1.00 0.00 C ATOM 691 O LEU A 611 7.027 5.137 7.278 1.00 0.00 O ATOM 692 CB LEU A 611 5.586 7.290 5.395 1.00 0.00 C ATOM 693 CG LEU A 611 5.651 8.640 4.683 1.00 0.00 C ATOM 694 CD1 LEU A 611 4.259 9.098 4.279 1.00 0.00 C ATOM 695 CD2 LEU A 611 6.322 9.678 5.570 1.00 0.00 C ATOM 0 H LEU A 611 6.300 6.310 3.233 1.00 0.00 H new ATOM 0 HA LEU A 611 7.702 6.980 5.627 1.00 0.00 H new ATOM 0 HB2 LEU A 611 4.734 6.732 5.007 1.00 0.00 H new ATOM 0 HB3 LEU A 611 5.397 7.464 6.454 1.00 0.00 H new ATOM 0 HG LEU A 611 6.248 8.525 3.778 1.00 0.00 H new ATOM 0 HD11 LEU A 611 4.325 10.061 3.773 1.00 0.00 H new ATOM 0 HD12 LEU A 611 3.816 8.364 3.606 1.00 0.00 H new ATOM 0 HD13 LEU A 611 3.636 9.197 5.168 1.00 0.00 H new ATOM 0 HD21 LEU A 611 6.360 10.634 5.047 1.00 0.00 H new ATOM 0 HD22 LEU A 611 5.752 9.791 6.492 1.00 0.00 H new ATOM 0 HD23 LEU A 611 7.335 9.354 5.807 1.00 0.00 H new