USER MOD reduce.3.24.130724 H: found=0, std=0, add=307, rem=0, adj=17 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= 0.0481 X(o=-0.051,f=-0.28) USER MOD Set 1.2: A 598 THR OG1 : rot 65:sc= -0.0988 USER MOD Set 2.1: A 597 CYS SG : rot 62:sc= 1.2 USER MOD Set 2.2: A 600 CYS SG : rot 180:sc= 0 USER MOD Set 3.1: A 595 MET CE :methyl -170:sc= -7.84! (180deg=-8.8!) USER MOD Set 3.2: A 609 GLN : amide:sc= -0.255 K(o=-8.1,f=-10) USER MOD Set 4.1: A 580 CYS SG : rot -166:sc= -1.28 USER MOD Set 4.2: A 583 CYS SG : rot -107:sc= 0.421 USER MOD Set 4.3: A 605 HIS : no HE2:sc= -4.07! C(o=-3.2!,f=-4!) USER MOD Set 4.4: A 608 CYS SG : rot -73:sc= 1.68 USER MOD Set 5.1: A 578 THR OG1 : rot 62:sc= 0.625 USER MOD Set 5.2: A 603 LYS NZ :NH3+ -169:sc= -1.37! (180deg=-1.48!) USER MOD Single : A 573 THR OG1 : rot 180:sc= 0 USER MOD Single : A 575 THR OG1 : rot 180:sc= 0.0409 USER MOD Single : A 576 THR OG1 : rot 180:sc= 0 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) USER MOD Single : A 604 CYS SG : rot -91:sc= -1.58 USER MOD Single : A 607 LYS NZ :NH3+ 173:sc= -0.0311 (180deg=-0.0769) USER MOD ----------------------------------------------------------------- ATOM 35 N ASN A 568 9.515 -4.864 -0.430 1.00 0.00 N ATOM 36 CA ASN A 568 9.557 -4.724 -1.880 1.00 0.00 C ATOM 37 C ASN A 568 8.233 -4.168 -2.389 1.00 0.00 C ATOM 38 O ASN A 568 7.515 -4.826 -3.142 1.00 0.00 O ATOM 39 CB ASN A 568 9.851 -6.074 -2.539 1.00 0.00 C ATOM 40 CG ASN A 568 10.542 -5.923 -3.881 1.00 0.00 C ATOM 41 OD1 ASN A 568 11.745 -5.674 -3.948 1.00 0.00 O ATOM 42 ND2 ASN A 568 9.781 -6.075 -4.959 1.00 0.00 N ATOM 0 HA ASN A 568 10.356 -4.030 -2.141 1.00 0.00 H new ATOM 0 HB2 ASN A 568 10.477 -6.670 -1.876 1.00 0.00 H new ATOM 0 HB3 ASN A 568 8.918 -6.621 -2.673 1.00 0.00 H new ATOM 0 HD21 ASN A 568 10.190 -5.986 -5.889 1.00 0.00 H new ATOM 0 HD22 ASN A 568 8.787 -6.281 -4.857 1.00 0.00 H new ATOM 49 N PHE A 569 7.914 -2.955 -1.957 1.00 0.00 N ATOM 50 CA PHE A 569 6.673 -2.304 -2.346 1.00 0.00 C ATOM 51 C PHE A 569 6.602 -2.093 -3.853 1.00 0.00 C ATOM 52 O PHE A 569 7.483 -1.474 -4.451 1.00 0.00 O ATOM 53 CB PHE A 569 6.537 -0.965 -1.622 1.00 0.00 C ATOM 54 CG PHE A 569 6.141 -1.106 -0.182 1.00 0.00 C ATOM 55 CD1 PHE A 569 4.971 -1.761 0.164 1.00 0.00 C ATOM 56 CD2 PHE A 569 6.936 -0.583 0.824 1.00 0.00 C ATOM 57 CE1 PHE A 569 4.600 -1.892 1.489 1.00 0.00 C ATOM 58 CE2 PHE A 569 6.571 -0.710 2.150 1.00 0.00 C ATOM 59 CZ PHE A 569 5.402 -1.366 2.484 1.00 0.00 C ATOM 0 H PHE A 569 8.502 -2.401 -1.334 1.00 0.00 H new ATOM 0 HA PHE A 569 5.848 -2.956 -2.061 1.00 0.00 H new ATOM 0 HB2 PHE A 569 7.485 -0.431 -1.680 1.00 0.00 H new ATOM 0 HB3 PHE A 569 5.795 -0.355 -2.137 1.00 0.00 H new ATOM 0 HD1 PHE A 569 4.341 -2.174 -0.610 1.00 0.00 H new ATOM 0 HD2 PHE A 569 7.852 -0.070 0.569 1.00 0.00 H new ATOM 0 HE1 PHE A 569 3.685 -2.405 1.746 1.00 0.00 H new ATOM 0 HE2 PHE A 569 7.199 -0.297 2.925 1.00 0.00 H new ATOM 0 HZ PHE A 569 5.115 -1.468 3.520 1.00 0.00 H new ATOM 69 N GLU A 570 5.536 -2.605 -4.456 1.00 0.00 N ATOM 70 CA GLU A 570 5.325 -2.473 -5.891 1.00 0.00 C ATOM 71 C GLU A 570 3.974 -1.823 -6.167 1.00 0.00 C ATOM 72 O GLU A 570 3.057 -1.911 -5.351 1.00 0.00 O ATOM 73 CB GLU A 570 5.395 -3.843 -6.569 1.00 0.00 C ATOM 74 CG GLU A 570 4.309 -4.803 -6.115 1.00 0.00 C ATOM 75 CD GLU A 570 3.792 -5.675 -7.242 1.00 0.00 C ATOM 76 OE1 GLU A 570 3.212 -5.123 -8.201 1.00 0.00 O ATOM 77 OE2 GLU A 570 3.967 -6.909 -7.166 1.00 0.00 O ATOM 0 H GLU A 570 4.801 -3.118 -3.970 1.00 0.00 H new ATOM 0 HA GLU A 570 6.112 -1.840 -6.300 1.00 0.00 H new ATOM 0 HB2 GLU A 570 5.322 -3.709 -7.648 1.00 0.00 H new ATOM 0 HB3 GLU A 570 6.369 -4.289 -6.369 1.00 0.00 H new ATOM 0 HG2 GLU A 570 4.700 -5.438 -5.320 1.00 0.00 H new ATOM 0 HG3 GLU A 570 3.481 -4.235 -5.691 1.00 0.00 H new ATOM 84 N VAL A 571 3.858 -1.166 -7.313 1.00 0.00 N ATOM 85 CA VAL A 571 2.614 -0.500 -7.678 1.00 0.00 C ATOM 86 C VAL A 571 1.473 -1.502 -7.814 1.00 0.00 C ATOM 87 O VAL A 571 1.396 -2.245 -8.793 1.00 0.00 O ATOM 88 CB VAL A 571 2.760 0.281 -8.998 1.00 0.00 C ATOM 89 CG1 VAL A 571 1.505 1.094 -9.281 1.00 0.00 C ATOM 90 CG2 VAL A 571 3.987 1.179 -8.957 1.00 0.00 C ATOM 0 H VAL A 571 4.605 -1.080 -8.002 1.00 0.00 H new ATOM 0 HA VAL A 571 2.383 0.201 -6.875 1.00 0.00 H new ATOM 0 HB VAL A 571 2.891 -0.436 -9.808 1.00 0.00 H new ATOM 0 HG11 VAL A 571 1.628 1.638 -10.217 1.00 0.00 H new ATOM 0 HG12 VAL A 571 0.648 0.425 -9.360 1.00 0.00 H new ATOM 0 HG13 VAL A 571 1.339 1.802 -8.469 1.00 0.00 H new ATOM 0 HG21 VAL A 571 4.072 1.722 -9.898 1.00 0.00 H new ATOM 0 HG22 VAL A 571 3.891 1.889 -8.136 1.00 0.00 H new ATOM 0 HG23 VAL A 571 4.879 0.570 -8.807 1.00 0.00 H new ATOM 100 N TRP A 572 0.584 -1.511 -6.826 1.00 0.00 N ATOM 101 CA TRP A 572 -0.561 -2.414 -6.831 1.00 0.00 C ATOM 102 C TRP A 572 -1.862 -1.621 -6.728 1.00 0.00 C ATOM 103 O TRP A 572 -1.982 -0.711 -5.908 1.00 0.00 O ATOM 104 CB TRP A 572 -0.449 -3.420 -5.672 1.00 0.00 C ATOM 105 CG TRP A 572 -1.770 -3.806 -5.070 1.00 0.00 C ATOM 106 CD1 TRP A 572 -2.560 -4.860 -5.431 1.00 0.00 C ATOM 107 CD2 TRP A 572 -2.455 -3.135 -4.006 1.00 0.00 C ATOM 108 NE1 TRP A 572 -3.695 -4.885 -4.657 1.00 0.00 N ATOM 109 CE2 TRP A 572 -3.654 -3.836 -3.774 1.00 0.00 C ATOM 110 CE3 TRP A 572 -2.171 -2.010 -3.227 1.00 0.00 C ATOM 111 CZ2 TRP A 572 -4.566 -3.446 -2.796 1.00 0.00 C ATOM 112 CZ3 TRP A 572 -3.078 -1.626 -2.258 1.00 0.00 C ATOM 113 CH2 TRP A 572 -4.262 -2.343 -2.051 1.00 0.00 C ATOM 0 H TRP A 572 0.635 -0.901 -6.010 1.00 0.00 H new ATOM 0 HA TRP A 572 -0.568 -2.967 -7.770 1.00 0.00 H new ATOM 0 HB2 TRP A 572 0.052 -4.319 -6.032 1.00 0.00 H new ATOM 0 HB3 TRP A 572 0.183 -2.993 -4.893 1.00 0.00 H new ATOM 0 HD1 TRP A 572 -2.327 -5.570 -6.211 1.00 0.00 H new ATOM 0 HE1 TRP A 572 -4.446 -5.572 -4.728 1.00 0.00 H new ATOM 0 HE3 TRP A 572 -1.260 -1.451 -3.380 1.00 0.00 H new ATOM 0 HZ2 TRP A 572 -5.481 -3.996 -2.633 1.00 0.00 H new ATOM 0 HZ3 TRP A 572 -2.870 -0.758 -1.650 1.00 0.00 H new ATOM 0 HH2 TRP A 572 -4.950 -2.017 -1.285 1.00 0.00 H new ATOM 124 N THR A 573 -2.835 -1.973 -7.561 1.00 0.00 N ATOM 125 CA THR A 573 -4.122 -1.292 -7.552 1.00 0.00 C ATOM 126 C THR A 573 -5.137 -2.058 -6.713 1.00 0.00 C ATOM 127 O THR A 573 -5.430 -3.223 -6.983 1.00 0.00 O ATOM 128 CB THR A 573 -4.648 -1.114 -8.977 1.00 0.00 C ATOM 129 OG1 THR A 573 -3.604 -0.726 -9.853 1.00 0.00 O ATOM 130 CG2 THR A 573 -5.747 -0.078 -9.083 1.00 0.00 C ATOM 0 H THR A 573 -2.757 -2.723 -8.248 1.00 0.00 H new ATOM 0 HA THR A 573 -3.977 -0.308 -7.106 1.00 0.00 H new ATOM 0 HB THR A 573 -5.057 -2.084 -9.258 1.00 0.00 H new ATOM 0 HG1 THR A 573 -3.960 -0.619 -10.760 1.00 0.00 H new ATOM 0 HG21 THR A 573 -6.075 -0.001 -10.119 1.00 0.00 H new ATOM 0 HG22 THR A 573 -6.588 -0.375 -8.457 1.00 0.00 H new ATOM 0 HG23 THR A 573 -5.369 0.888 -8.749 1.00 0.00 H new ATOM 138 N ALA A 574 -5.668 -1.395 -5.691 1.00 0.00 N ATOM 139 CA ALA A 574 -6.647 -2.011 -4.808 1.00 0.00 C ATOM 140 C ALA A 574 -7.946 -2.307 -5.549 1.00 0.00 C ATOM 141 O ALA A 574 -8.696 -1.396 -5.895 1.00 0.00 O ATOM 142 CB ALA A 574 -6.916 -1.110 -3.609 1.00 0.00 C ATOM 0 H ALA A 574 -5.435 -0.430 -5.455 1.00 0.00 H new ATOM 0 HA ALA A 574 -6.237 -2.957 -4.455 1.00 0.00 H new ATOM 0 HB1 ALA A 574 -7.650 -1.582 -2.956 1.00 0.00 H new ATOM 0 HB2 ALA A 574 -5.989 -0.951 -3.058 1.00 0.00 H new ATOM 0 HB3 ALA A 574 -7.301 -0.151 -3.954 1.00 0.00 H new ATOM 148 N THR A 575 -8.216 -3.586 -5.782 1.00 0.00 N ATOM 149 CA THR A 575 -9.437 -3.988 -6.467 1.00 0.00 C ATOM 150 C THR A 575 -10.642 -3.767 -5.558 1.00 0.00 C ATOM 151 O THR A 575 -11.763 -3.564 -6.026 1.00 0.00 O ATOM 152 CB THR A 575 -9.355 -5.455 -6.892 1.00 0.00 C ATOM 153 OG1 THR A 575 -8.778 -6.243 -5.867 1.00 0.00 O ATOM 154 CG2 THR A 575 -8.539 -5.665 -8.150 1.00 0.00 C ATOM 0 H THR A 575 -7.609 -4.359 -5.508 1.00 0.00 H new ATOM 0 HA THR A 575 -9.553 -3.377 -7.362 1.00 0.00 H new ATOM 0 HB THR A 575 -10.383 -5.759 -7.089 1.00 0.00 H new ATOM 0 HG1 THR A 575 -8.736 -7.178 -6.158 1.00 0.00 H new ATOM 0 HG21 THR A 575 -8.520 -6.726 -8.398 1.00 0.00 H new ATOM 0 HG22 THR A 575 -8.988 -5.108 -8.972 1.00 0.00 H new ATOM 0 HG23 THR A 575 -7.521 -5.312 -7.986 1.00 0.00 H new ATOM 162 N THR A 576 -10.390 -3.794 -4.252 1.00 0.00 N ATOM 163 CA THR A 576 -11.431 -3.584 -3.255 1.00 0.00 C ATOM 164 C THR A 576 -10.916 -2.656 -2.158 1.00 0.00 C ATOM 165 O THR A 576 -9.706 -2.484 -2.005 1.00 0.00 O ATOM 166 CB THR A 576 -11.866 -4.921 -2.652 1.00 0.00 C ATOM 167 OG1 THR A 576 -10.741 -5.742 -2.391 1.00 0.00 O ATOM 168 CG2 THR A 576 -12.805 -5.703 -3.543 1.00 0.00 C ATOM 0 H THR A 576 -9.464 -3.961 -3.859 1.00 0.00 H new ATOM 0 HA THR A 576 -12.294 -3.123 -3.736 1.00 0.00 H new ATOM 0 HB THR A 576 -12.392 -4.665 -1.732 1.00 0.00 H new ATOM 0 HG1 THR A 576 -11.039 -6.592 -2.004 1.00 0.00 H new ATOM 0 HG21 THR A 576 -13.074 -6.640 -3.055 1.00 0.00 H new ATOM 0 HG22 THR A 576 -13.706 -5.117 -3.725 1.00 0.00 H new ATOM 0 HG23 THR A 576 -12.313 -5.916 -4.492 1.00 0.00 H new ATOM 176 N PRO A 577 -11.817 -2.041 -1.375 1.00 0.00 N ATOM 177 CA PRO A 577 -11.430 -1.131 -0.295 1.00 0.00 C ATOM 178 C PRO A 577 -10.331 -1.720 0.584 1.00 0.00 C ATOM 179 O PRO A 577 -10.559 -2.676 1.325 1.00 0.00 O ATOM 180 CB PRO A 577 -12.722 -0.940 0.512 1.00 0.00 C ATOM 181 CG PRO A 577 -13.712 -1.909 -0.058 1.00 0.00 C ATOM 182 CD PRO A 577 -13.274 -2.178 -1.469 1.00 0.00 C ATOM 0 HA PRO A 577 -11.022 -0.197 -0.680 1.00 0.00 H new ATOM 0 HB2 PRO A 577 -12.553 -1.133 1.571 1.00 0.00 H new ATOM 0 HB3 PRO A 577 -13.086 0.084 0.429 1.00 0.00 H new ATOM 0 HG2 PRO A 577 -13.734 -2.830 0.525 1.00 0.00 H new ATOM 0 HG3 PRO A 577 -14.720 -1.494 -0.036 1.00 0.00 H new ATOM 0 HD2 PRO A 577 -13.568 -3.173 -1.804 1.00 0.00 H new ATOM 0 HD3 PRO A 577 -13.705 -1.465 -2.172 1.00 0.00 H new ATOM 190 N THR A 578 -9.135 -1.144 0.494 1.00 0.00 N ATOM 191 CA THR A 578 -7.999 -1.617 1.280 1.00 0.00 C ATOM 192 C THR A 578 -7.390 -0.485 2.107 1.00 0.00 C ATOM 193 O THR A 578 -7.218 0.632 1.620 1.00 0.00 O ATOM 194 CB THR A 578 -6.935 -2.237 0.366 1.00 0.00 C ATOM 195 OG1 THR A 578 -7.460 -3.361 -0.317 1.00 0.00 O ATOM 196 CG2 THR A 578 -5.697 -2.691 1.111 1.00 0.00 C ATOM 0 H THR A 578 -8.928 -0.351 -0.114 1.00 0.00 H new ATOM 0 HA THR A 578 -8.363 -2.381 1.967 1.00 0.00 H new ATOM 0 HB THR A 578 -6.652 -1.446 -0.329 1.00 0.00 H new ATOM 0 HG1 THR A 578 -8.210 -3.080 -0.881 1.00 0.00 H new ATOM 0 HG21 THR A 578 -4.985 -3.120 0.406 1.00 0.00 H new ATOM 0 HG22 THR A 578 -5.241 -1.838 1.613 1.00 0.00 H new ATOM 0 HG23 THR A 578 -5.973 -3.443 1.851 1.00 0.00 H new ATOM 204 N TYR A 579 -7.068 -0.786 3.363 1.00 0.00 N ATOM 205 CA TYR A 579 -6.478 0.197 4.269 1.00 0.00 C ATOM 206 C TYR A 579 -4.958 0.231 4.123 1.00 0.00 C ATOM 207 O TYR A 579 -4.345 -0.744 3.690 1.00 0.00 O ATOM 208 CB TYR A 579 -6.854 -0.133 5.715 1.00 0.00 C ATOM 209 CG TYR A 579 -8.345 -0.142 5.957 1.00 0.00 C ATOM 210 CD1 TYR A 579 -9.141 0.898 5.501 1.00 0.00 C ATOM 211 CD2 TYR A 579 -8.957 -1.189 6.634 1.00 0.00 C ATOM 212 CE1 TYR A 579 -10.504 0.900 5.711 1.00 0.00 C ATOM 213 CE2 TYR A 579 -10.322 -1.197 6.849 1.00 0.00 C ATOM 214 CZ TYR A 579 -11.091 -0.150 6.386 1.00 0.00 C ATOM 215 OH TYR A 579 -12.451 -0.153 6.597 1.00 0.00 O ATOM 0 H TYR A 579 -7.207 -1.707 3.778 1.00 0.00 H new ATOM 0 HA TYR A 579 -6.870 1.180 4.009 1.00 0.00 H new ATOM 0 HB2 TYR A 579 -6.445 -1.109 5.976 1.00 0.00 H new ATOM 0 HB3 TYR A 579 -6.389 0.596 6.379 1.00 0.00 H new ATOM 0 HD1 TYR A 579 -8.685 1.722 4.972 1.00 0.00 H new ATOM 0 HD2 TYR A 579 -8.357 -2.010 6.998 1.00 0.00 H new ATOM 0 HE1 TYR A 579 -11.108 1.719 5.349 1.00 0.00 H new ATOM 0 HE2 TYR A 579 -10.784 -2.018 7.377 1.00 0.00 H new ATOM 0 HH TYR A 579 -12.704 -0.964 7.086 1.00 0.00 H new ATOM 225 N CYS A 580 -4.357 1.360 4.490 1.00 0.00 N ATOM 226 CA CYS A 580 -2.909 1.523 4.403 1.00 0.00 C ATOM 227 C CYS A 580 -2.229 1.068 5.690 1.00 0.00 C ATOM 228 O CYS A 580 -2.487 1.605 6.763 1.00 0.00 O ATOM 229 CB CYS A 580 -2.560 2.985 4.116 1.00 0.00 C ATOM 230 SG CYS A 580 -0.788 3.307 3.957 1.00 0.00 S ATOM 0 H CYS A 580 -4.851 2.176 4.851 1.00 0.00 H new ATOM 0 HA CYS A 580 -2.546 0.900 3.585 1.00 0.00 H new ATOM 0 HB2 CYS A 580 -3.058 3.292 3.196 1.00 0.00 H new ATOM 0 HB3 CYS A 580 -2.960 3.606 4.917 1.00 0.00 H new ATOM 0 HG CYS A 580 -0.574 4.588 4.003 1.00 0.00 H new ATOM 235 N TYR A 581 -1.358 0.074 5.574 1.00 0.00 N ATOM 236 CA TYR A 581 -0.639 -0.451 6.729 1.00 0.00 C ATOM 237 C TYR A 581 0.195 0.635 7.407 1.00 0.00 C ATOM 238 O TYR A 581 0.612 0.483 8.555 1.00 0.00 O ATOM 239 CB TYR A 581 0.268 -1.604 6.297 1.00 0.00 C ATOM 240 CG TYR A 581 0.200 -2.802 7.212 1.00 0.00 C ATOM 241 CD1 TYR A 581 -1.002 -3.459 7.435 1.00 0.00 C ATOM 242 CD2 TYR A 581 1.337 -3.275 7.853 1.00 0.00 C ATOM 243 CE1 TYR A 581 -1.070 -4.557 8.271 1.00 0.00 C ATOM 244 CE2 TYR A 581 1.279 -4.373 8.691 1.00 0.00 C ATOM 245 CZ TYR A 581 0.074 -5.010 8.896 1.00 0.00 C ATOM 246 OH TYR A 581 0.012 -6.103 9.730 1.00 0.00 O ATOM 0 H TYR A 581 -1.132 -0.385 4.692 1.00 0.00 H new ATOM 0 HA TYR A 581 -1.375 -0.812 7.448 1.00 0.00 H new ATOM 0 HB2 TYR A 581 -0.006 -1.912 5.288 1.00 0.00 H new ATOM 0 HB3 TYR A 581 1.298 -1.249 6.253 1.00 0.00 H new ATOM 0 HD1 TYR A 581 -1.899 -3.106 6.947 1.00 0.00 H new ATOM 0 HD2 TYR A 581 2.282 -2.777 7.694 1.00 0.00 H new ATOM 0 HE1 TYR A 581 -2.013 -5.058 8.434 1.00 0.00 H new ATOM 0 HE2 TYR A 581 2.172 -4.729 9.182 1.00 0.00 H new ATOM 0 HH TYR A 581 0.904 -6.292 10.088 1.00 0.00 H new ATOM 256 N GLU A 582 0.450 1.723 6.686 1.00 0.00 N ATOM 257 CA GLU A 582 1.252 2.824 7.214 1.00 0.00 C ATOM 258 C GLU A 582 0.421 3.783 8.068 1.00 0.00 C ATOM 259 O GLU A 582 0.740 4.017 9.233 1.00 0.00 O ATOM 260 CB GLU A 582 1.912 3.593 6.067 1.00 0.00 C ATOM 261 CG GLU A 582 3.037 4.512 6.516 1.00 0.00 C ATOM 262 CD GLU A 582 2.531 5.736 7.254 1.00 0.00 C ATOM 263 OE1 GLU A 582 2.195 6.735 6.585 1.00 0.00 O ATOM 264 OE2 GLU A 582 2.471 5.694 8.501 1.00 0.00 O ATOM 0 H GLU A 582 0.113 1.867 5.734 1.00 0.00 H new ATOM 0 HA GLU A 582 2.019 2.388 7.855 1.00 0.00 H new ATOM 0 HB2 GLU A 582 2.304 2.880 5.342 1.00 0.00 H new ATOM 0 HB3 GLU A 582 1.154 4.185 5.554 1.00 0.00 H new ATOM 0 HG2 GLU A 582 3.717 3.958 7.163 1.00 0.00 H new ATOM 0 HG3 GLU A 582 3.612 4.829 5.646 1.00 0.00 H new ATOM 271 N CYS A 583 -0.630 4.352 7.481 1.00 0.00 N ATOM 272 CA CYS A 583 -1.478 5.302 8.201 1.00 0.00 C ATOM 273 C CYS A 583 -2.888 4.757 8.427 1.00 0.00 C ATOM 274 O CYS A 583 -3.796 5.505 8.788 1.00 0.00 O ATOM 275 CB CYS A 583 -1.554 6.622 7.432 1.00 0.00 C ATOM 276 SG CYS A 583 -2.364 6.492 5.820 1.00 0.00 S ATOM 0 H CYS A 583 -0.914 4.175 6.517 1.00 0.00 H new ATOM 0 HA CYS A 583 -1.025 5.467 9.179 1.00 0.00 H new ATOM 0 HB2 CYS A 583 -2.090 7.353 8.038 1.00 0.00 H new ATOM 0 HB3 CYS A 583 -0.544 7.006 7.289 1.00 0.00 H new ATOM 0 HG CYS A 583 -1.473 6.587 4.878 1.00 0.00 H new ATOM 281 N GLU A 584 -3.069 3.457 8.214 1.00 0.00 N ATOM 282 CA GLU A 584 -4.373 2.822 8.399 1.00 0.00 C ATOM 283 C GLU A 584 -5.482 3.638 7.733 1.00 0.00 C ATOM 284 O GLU A 584 -6.489 3.965 8.362 1.00 0.00 O ATOM 285 CB GLU A 584 -4.672 2.652 9.890 1.00 0.00 C ATOM 286 CG GLU A 584 -3.488 2.140 10.694 1.00 0.00 C ATOM 287 CD GLU A 584 -3.026 3.128 11.748 1.00 0.00 C ATOM 288 OE1 GLU A 584 -3.892 3.753 12.396 1.00 0.00 O ATOM 289 OE2 GLU A 584 -1.798 3.277 11.925 1.00 0.00 O ATOM 0 H GLU A 584 -2.330 2.821 7.913 1.00 0.00 H new ATOM 0 HA GLU A 584 -4.340 1.840 7.926 1.00 0.00 H new ATOM 0 HB2 GLU A 584 -4.991 3.610 10.299 1.00 0.00 H new ATOM 0 HB3 GLU A 584 -5.507 1.961 10.008 1.00 0.00 H new ATOM 0 HG2 GLU A 584 -3.760 1.201 11.176 1.00 0.00 H new ATOM 0 HG3 GLU A 584 -2.661 1.923 10.018 1.00 0.00 H new ATOM 296 N GLY A 585 -5.286 3.969 6.460 1.00 0.00 N ATOM 297 CA GLY A 585 -6.274 4.749 5.739 1.00 0.00 C ATOM 298 C GLY A 585 -6.701 4.103 4.436 1.00 0.00 C ATOM 299 O GLY A 585 -5.873 3.826 3.567 1.00 0.00 O ATOM 0 H GLY A 585 -4.462 3.711 5.917 1.00 0.00 H new ATOM 0 HA2 GLY A 585 -7.150 4.891 6.372 1.00 0.00 H new ATOM 0 HA3 GLY A 585 -5.867 5.739 5.532 1.00 0.00 H new ATOM 303 N LEU A 586 -8.003 3.870 4.301 1.00 0.00 N ATOM 304 CA LEU A 586 -8.567 3.261 3.101 1.00 0.00 C ATOM 305 C LEU A 586 -8.006 3.901 1.834 1.00 0.00 C ATOM 306 O LEU A 586 -7.935 5.126 1.725 1.00 0.00 O ATOM 307 CB LEU A 586 -10.090 3.400 3.120 1.00 0.00 C ATOM 308 CG LEU A 586 -10.821 2.628 2.025 1.00 0.00 C ATOM 309 CD1 LEU A 586 -10.905 1.151 2.377 1.00 0.00 C ATOM 310 CD2 LEU A 586 -12.210 3.207 1.805 1.00 0.00 C ATOM 0 H LEU A 586 -8.694 4.097 5.016 1.00 0.00 H new ATOM 0 HA LEU A 586 -8.292 2.206 3.096 1.00 0.00 H new ATOM 0 HB2 LEU A 586 -10.459 3.064 4.089 1.00 0.00 H new ATOM 0 HB3 LEU A 586 -10.345 4.456 3.031 1.00 0.00 H new ATOM 0 HG LEU A 586 -10.257 2.726 1.098 1.00 0.00 H new ATOM 0 HD11 LEU A 586 -11.430 0.617 1.584 1.00 0.00 H new ATOM 0 HD12 LEU A 586 -9.899 0.745 2.484 1.00 0.00 H new ATOM 0 HD13 LEU A 586 -11.447 1.031 3.315 1.00 0.00 H new ATOM 0 HD21 LEU A 586 -12.718 2.646 1.021 1.00 0.00 H new ATOM 0 HD22 LEU A 586 -12.783 3.139 2.730 1.00 0.00 H new ATOM 0 HD23 LEU A 586 -12.126 4.252 1.506 1.00 0.00 H new ATOM 322 N LEU A 587 -7.613 3.065 0.878 1.00 0.00 N ATOM 323 CA LEU A 587 -7.063 3.546 -0.384 1.00 0.00 C ATOM 324 C LEU A 587 -8.155 3.649 -1.442 1.00 0.00 C ATOM 325 O LEU A 587 -7.959 3.261 -2.594 1.00 0.00 O ATOM 326 CB LEU A 587 -5.950 2.613 -0.868 1.00 0.00 C ATOM 327 CG LEU A 587 -4.709 2.561 0.027 1.00 0.00 C ATOM 328 CD1 LEU A 587 -4.678 1.267 0.826 1.00 0.00 C ATOM 329 CD2 LEU A 587 -3.443 2.704 -0.805 1.00 0.00 C ATOM 0 H LEU A 587 -7.666 2.049 0.954 1.00 0.00 H new ATOM 0 HA LEU A 587 -6.645 4.539 -0.219 1.00 0.00 H new ATOM 0 HB2 LEU A 587 -6.356 1.605 -0.958 1.00 0.00 H new ATOM 0 HB3 LEU A 587 -5.645 2.925 -1.867 1.00 0.00 H new ATOM 0 HG LEU A 587 -4.757 3.395 0.727 1.00 0.00 H new ATOM 0 HD11 LEU A 587 -3.788 1.249 1.456 1.00 0.00 H new ATOM 0 HD12 LEU A 587 -5.568 1.205 1.453 1.00 0.00 H new ATOM 0 HD13 LEU A 587 -4.656 0.418 0.143 1.00 0.00 H new ATOM 0 HD21 LEU A 587 -2.572 2.665 -0.151 1.00 0.00 H new ATOM 0 HD22 LEU A 587 -3.390 1.891 -1.530 1.00 0.00 H new ATOM 0 HD23 LEU A 587 -3.459 3.659 -1.331 1.00 0.00 H new ATOM 341 N TRP A 588 -9.309 4.171 -1.040 1.00 0.00 N ATOM 342 CA TRP A 588 -10.440 4.324 -1.946 1.00 0.00 C ATOM 343 C TRP A 588 -10.719 5.799 -2.223 1.00 0.00 C ATOM 344 O TRP A 588 -9.892 6.662 -1.930 1.00 0.00 O ATOM 345 CB TRP A 588 -11.684 3.656 -1.350 1.00 0.00 C ATOM 346 CG TRP A 588 -12.359 2.718 -2.299 1.00 0.00 C ATOM 347 CD1 TRP A 588 -13.693 2.644 -2.575 1.00 0.00 C ATOM 348 CD2 TRP A 588 -11.727 1.717 -3.096 1.00 0.00 C ATOM 349 NE1 TRP A 588 -13.928 1.657 -3.501 1.00 0.00 N ATOM 350 CE2 TRP A 588 -12.735 1.072 -3.838 1.00 0.00 C ATOM 351 CE3 TRP A 588 -10.404 1.305 -3.257 1.00 0.00 C ATOM 352 CZ2 TRP A 588 -12.456 0.038 -4.726 1.00 0.00 C ATOM 353 CZ3 TRP A 588 -10.129 0.279 -4.136 1.00 0.00 C ATOM 354 CH2 TRP A 588 -11.149 -0.344 -4.863 1.00 0.00 C ATOM 0 H TRP A 588 -9.485 4.496 -0.089 1.00 0.00 H new ATOM 0 HA TRP A 588 -10.191 3.840 -2.890 1.00 0.00 H new ATOM 0 HB2 TRP A 588 -11.400 3.111 -0.450 1.00 0.00 H new ATOM 0 HB3 TRP A 588 -12.392 4.427 -1.045 1.00 0.00 H new ATOM 0 HD1 TRP A 588 -14.453 3.270 -2.131 1.00 0.00 H new ATOM 0 HE1 TRP A 588 -14.841 1.401 -3.877 1.00 0.00 H new ATOM 0 HE3 TRP A 588 -9.609 1.781 -2.703 1.00 0.00 H new ATOM 0 HZ2 TRP A 588 -13.242 -0.446 -5.287 1.00 0.00 H new ATOM 0 HZ3 TRP A 588 -9.108 -0.049 -4.266 1.00 0.00 H new ATOM 0 HH2 TRP A 588 -10.900 -1.143 -5.546 1.00 0.00 H new ATOM 401 N ARG A 592 -8.090 4.049 -6.632 1.00 0.00 N ATOM 402 CA ARG A 592 -7.915 2.846 -5.823 1.00 0.00 C ATOM 403 C ARG A 592 -6.453 2.399 -5.805 1.00 0.00 C ATOM 404 O ARG A 592 -6.029 1.673 -4.905 1.00 0.00 O ATOM 405 CB ARG A 592 -8.795 1.718 -6.360 1.00 0.00 C ATOM 406 CG ARG A 592 -8.814 1.621 -7.877 1.00 0.00 C ATOM 407 CD ARG A 592 -9.373 0.286 -8.343 1.00 0.00 C ATOM 408 NE ARG A 592 -10.207 0.429 -9.534 1.00 0.00 N ATOM 409 CZ ARG A 592 -9.743 0.808 -10.722 1.00 0.00 C ATOM 410 NH1 ARG A 592 -8.455 1.084 -10.883 1.00 0.00 N ATOM 411 NH2 ARG A 592 -10.569 0.912 -11.754 1.00 0.00 N ATOM 0 HA ARG A 592 -8.213 3.082 -4.801 1.00 0.00 H new ATOM 0 HB2 ARG A 592 -8.445 0.771 -5.949 1.00 0.00 H new ATOM 0 HB3 ARG A 592 -9.814 1.864 -6.002 1.00 0.00 H new ATOM 0 HG2 ARG A 592 -9.416 2.432 -8.287 1.00 0.00 H new ATOM 0 HG3 ARG A 592 -7.803 1.748 -8.263 1.00 0.00 H new ATOM 0 HD2 ARG A 592 -8.551 -0.397 -8.556 1.00 0.00 H new ATOM 0 HD3 ARG A 592 -9.960 -0.162 -7.541 1.00 0.00 H new ATOM 0 HE ARG A 592 -11.203 0.226 -9.450 1.00 0.00 H new ATOM 0 HH11 ARG A 592 -7.814 1.006 -10.093 1.00 0.00 H new ATOM 0 HH12 ARG A 592 -8.106 1.374 -11.796 1.00 0.00 H new ATOM 0 HH21 ARG A 592 -11.560 0.701 -11.637 1.00 0.00 H new ATOM 0 HH22 ARG A 592 -10.213 1.203 -12.665 1.00 0.00 H new ATOM 425 N GLN A 593 -5.689 2.835 -6.807 1.00 0.00 N ATOM 426 CA GLN A 593 -4.271 2.484 -6.919 1.00 0.00 C ATOM 427 C GLN A 593 -3.566 2.533 -5.564 1.00 0.00 C ATOM 428 O GLN A 593 -4.004 3.232 -4.649 1.00 0.00 O ATOM 429 CB GLN A 593 -3.571 3.427 -7.899 1.00 0.00 C ATOM 430 CG GLN A 593 -2.242 2.896 -8.408 1.00 0.00 C ATOM 431 CD GLN A 593 -1.853 3.485 -9.750 1.00 0.00 C ATOM 432 OE1 GLN A 593 -1.840 4.704 -9.926 1.00 0.00 O ATOM 433 NE2 GLN A 593 -1.534 2.621 -10.707 1.00 0.00 N ATOM 0 H GLN A 593 -6.030 3.436 -7.558 1.00 0.00 H new ATOM 0 HA GLN A 593 -4.215 1.461 -7.290 1.00 0.00 H new ATOM 0 HB2 GLN A 593 -4.229 3.609 -8.748 1.00 0.00 H new ATOM 0 HB3 GLN A 593 -3.406 4.388 -7.411 1.00 0.00 H new ATOM 0 HG2 GLN A 593 -1.463 3.118 -7.679 1.00 0.00 H new ATOM 0 HG3 GLN A 593 -2.298 1.811 -8.494 1.00 0.00 H new ATOM 0 HE21 GLN A 593 -1.558 1.619 -10.518 1.00 0.00 H new ATOM 0 HE22 GLN A 593 -1.265 2.960 -11.631 1.00 0.00 H new ATOM 442 N GLY A 594 -2.471 1.786 -5.445 1.00 0.00 N ATOM 443 CA GLY A 594 -1.720 1.757 -4.202 1.00 0.00 C ATOM 444 C GLY A 594 -0.402 1.019 -4.335 1.00 0.00 C ATOM 445 O GLY A 594 0.023 0.677 -5.439 1.00 0.00 O ATOM 0 H GLY A 594 -2.091 1.200 -6.188 1.00 0.00 H new ATOM 0 HA2 GLY A 594 -1.529 2.779 -3.873 1.00 0.00 H new ATOM 0 HA3 GLY A 594 -2.323 1.281 -3.429 1.00 0.00 H new ATOM 449 N MET A 595 0.244 0.774 -3.201 1.00 0.00 N ATOM 450 CA MET A 595 1.520 0.071 -3.172 1.00 0.00 C ATOM 451 C MET A 595 1.422 -1.174 -2.297 1.00 0.00 C ATOM 452 O MET A 595 0.699 -1.183 -1.303 1.00 0.00 O ATOM 453 CB MET A 595 2.616 0.996 -2.640 1.00 0.00 C ATOM 454 CG MET A 595 3.000 2.104 -3.606 1.00 0.00 C ATOM 455 SD MET A 595 3.843 1.482 -5.072 1.00 0.00 S ATOM 456 CE MET A 595 5.083 0.431 -4.323 1.00 0.00 C ATOM 0 H MET A 595 -0.099 1.055 -2.282 1.00 0.00 H new ATOM 0 HA MET A 595 1.772 -0.234 -4.188 1.00 0.00 H new ATOM 0 HB2 MET A 595 2.280 1.442 -1.704 1.00 0.00 H new ATOM 0 HB3 MET A 595 3.501 0.402 -2.411 1.00 0.00 H new ATOM 0 HG2 MET A 595 2.103 2.644 -3.909 1.00 0.00 H new ATOM 0 HG3 MET A 595 3.646 2.819 -3.096 1.00 0.00 H new ATOM 0 HE1 MET A 595 5.797 0.113 -5.083 1.00 0.00 H new ATOM 0 HE2 MET A 595 5.606 0.984 -3.543 1.00 0.00 H new ATOM 0 HE3 MET A 595 4.602 -0.445 -3.887 1.00 0.00 H new ATOM 466 N ARG A 596 2.141 -2.227 -2.670 1.00 0.00 N ATOM 467 CA ARG A 596 2.112 -3.468 -1.906 1.00 0.00 C ATOM 468 C ARG A 596 3.463 -4.175 -1.942 1.00 0.00 C ATOM 469 O ARG A 596 4.138 -4.199 -2.970 1.00 0.00 O ATOM 470 CB ARG A 596 1.018 -4.389 -2.454 1.00 0.00 C ATOM 471 CG ARG A 596 1.071 -5.815 -1.921 1.00 0.00 C ATOM 472 CD ARG A 596 0.564 -6.804 -2.955 1.00 0.00 C ATOM 473 NE ARG A 596 1.075 -8.152 -2.720 1.00 0.00 N ATOM 474 CZ ARG A 596 0.599 -9.241 -3.320 1.00 0.00 C ATOM 475 NH1 ARG A 596 -0.398 -9.146 -4.190 1.00 0.00 N ATOM 476 NH2 ARG A 596 1.121 -10.430 -3.047 1.00 0.00 N ATOM 0 H ARG A 596 2.747 -2.246 -3.490 1.00 0.00 H new ATOM 0 HA ARG A 596 1.892 -3.223 -0.867 1.00 0.00 H new ATOM 0 HB2 ARG A 596 0.045 -3.960 -2.214 1.00 0.00 H new ATOM 0 HB3 ARG A 596 1.094 -4.417 -3.541 1.00 0.00 H new ATOM 0 HG2 ARG A 596 2.095 -6.066 -1.645 1.00 0.00 H new ATOM 0 HG3 ARG A 596 0.469 -5.891 -1.015 1.00 0.00 H new ATOM 0 HD2 ARG A 596 -0.526 -6.821 -2.936 1.00 0.00 H new ATOM 0 HD3 ARG A 596 0.861 -6.472 -3.950 1.00 0.00 H new ATOM 0 HE ARG A 596 1.842 -8.266 -2.057 1.00 0.00 H new ATOM 0 HH11 ARG A 596 -0.804 -8.235 -4.403 1.00 0.00 H new ATOM 0 HH12 ARG A 596 -0.758 -9.984 -4.646 1.00 0.00 H new ATOM 0 HH21 ARG A 596 1.887 -10.509 -2.378 1.00 0.00 H new ATOM 0 HH22 ARG A 596 0.757 -11.265 -3.506 1.00 0.00 H new ATOM 490 N CYS A 597 3.838 -4.765 -0.812 1.00 0.00 N ATOM 491 CA CYS A 597 5.097 -5.491 -0.710 1.00 0.00 C ATOM 492 C CYS A 597 4.958 -6.877 -1.333 1.00 0.00 C ATOM 493 O CYS A 597 3.932 -7.538 -1.175 1.00 0.00 O ATOM 494 CB CYS A 597 5.516 -5.614 0.757 1.00 0.00 C ATOM 495 SG CYS A 597 7.061 -6.519 1.015 1.00 0.00 S ATOM 0 H CYS A 597 3.287 -4.754 0.046 1.00 0.00 H new ATOM 0 HA CYS A 597 5.865 -4.938 -1.251 1.00 0.00 H new ATOM 0 HB2 CYS A 597 5.619 -4.614 1.179 1.00 0.00 H new ATOM 0 HB3 CYS A 597 4.720 -6.112 1.310 1.00 0.00 H new ATOM 0 HG CYS A 597 8.036 -5.889 0.430 1.00 0.00 H new ATOM 500 N THR A 598 5.995 -7.314 -2.039 1.00 0.00 N ATOM 501 CA THR A 598 5.984 -8.624 -2.681 1.00 0.00 C ATOM 502 C THR A 598 6.698 -9.651 -1.812 1.00 0.00 C ATOM 503 O THR A 598 7.302 -10.598 -2.316 1.00 0.00 O ATOM 504 CB THR A 598 6.649 -8.551 -4.057 1.00 0.00 C ATOM 505 OG1 THR A 598 8.021 -8.216 -3.933 1.00 0.00 O ATOM 506 CG2 THR A 598 6.011 -7.535 -4.979 1.00 0.00 C ATOM 0 H THR A 598 6.853 -6.781 -2.181 1.00 0.00 H new ATOM 0 HA THR A 598 4.946 -8.933 -2.808 1.00 0.00 H new ATOM 0 HB THR A 598 6.521 -9.542 -4.492 1.00 0.00 H new ATOM 0 HG1 THR A 598 8.492 -8.934 -3.460 1.00 0.00 H new ATOM 0 HG21 THR A 598 6.531 -7.535 -5.937 1.00 0.00 H new ATOM 0 HG22 THR A 598 4.963 -7.793 -5.135 1.00 0.00 H new ATOM 0 HG23 THR A 598 6.078 -6.544 -4.530 1.00 0.00 H new ATOM 514 N GLU A 599 6.628 -9.451 -0.501 1.00 0.00 N ATOM 515 CA GLU A 599 7.271 -10.352 0.448 1.00 0.00 C ATOM 516 C GLU A 599 6.358 -10.648 1.634 1.00 0.00 C ATOM 517 O GLU A 599 6.290 -11.782 2.106 1.00 0.00 O ATOM 518 CB GLU A 599 8.587 -9.749 0.948 1.00 0.00 C ATOM 519 CG GLU A 599 9.337 -8.949 -0.105 1.00 0.00 C ATOM 520 CD GLU A 599 10.008 -9.833 -1.140 1.00 0.00 C ATOM 521 OE1 GLU A 599 10.777 -10.733 -0.743 1.00 0.00 O ATOM 522 OE2 GLU A 599 9.764 -9.624 -2.346 1.00 0.00 O ATOM 0 H GLU A 599 6.131 -8.671 -0.070 1.00 0.00 H new ATOM 0 HA GLU A 599 7.477 -11.288 -0.071 1.00 0.00 H new ATOM 0 HB2 GLU A 599 8.378 -9.103 1.801 1.00 0.00 H new ATOM 0 HB3 GLU A 599 9.230 -10.552 1.307 1.00 0.00 H new ATOM 0 HG2 GLU A 599 8.643 -8.273 -0.605 1.00 0.00 H new ATOM 0 HG3 GLU A 599 10.090 -8.330 0.382 1.00 0.00 H new ATOM 529 N CYS A 600 5.664 -9.621 2.118 1.00 0.00 N ATOM 530 CA CYS A 600 4.764 -9.780 3.256 1.00 0.00 C ATOM 531 C CYS A 600 3.308 -9.596 2.840 1.00 0.00 C ATOM 532 O CYS A 600 2.396 -10.069 3.518 1.00 0.00 O ATOM 533 CB CYS A 600 5.121 -8.779 4.357 1.00 0.00 C ATOM 534 SG CYS A 600 6.895 -8.621 4.666 1.00 0.00 S ATOM 0 H CYS A 600 5.707 -8.674 1.742 1.00 0.00 H new ATOM 0 HA CYS A 600 4.884 -10.794 3.638 1.00 0.00 H new ATOM 0 HB2 CYS A 600 4.722 -7.801 4.087 1.00 0.00 H new ATOM 0 HB3 CYS A 600 4.628 -9.081 5.281 1.00 0.00 H new ATOM 0 HG CYS A 600 7.095 -7.751 5.611 1.00 0.00 H new ATOM 539 N GLY A 601 3.095 -8.903 1.726 1.00 0.00 N ATOM 540 CA GLY A 601 1.745 -8.671 1.250 1.00 0.00 C ATOM 541 C GLY A 601 1.175 -7.347 1.725 1.00 0.00 C ATOM 542 O GLY A 601 0.078 -6.958 1.324 1.00 0.00 O ATOM 0 H GLY A 601 3.831 -8.499 1.146 1.00 0.00 H new ATOM 0 HA2 GLY A 601 1.740 -8.694 0.160 1.00 0.00 H new ATOM 0 HA3 GLY A 601 1.100 -9.482 1.589 1.00 0.00 H new ATOM 546 N VAL A 602 1.919 -6.649 2.582 1.00 0.00 N ATOM 547 CA VAL A 602 1.477 -5.362 3.107 1.00 0.00 C ATOM 548 C VAL A 602 1.131 -4.401 1.975 1.00 0.00 C ATOM 549 O VAL A 602 1.772 -4.411 0.925 1.00 0.00 O ATOM 550 CB VAL A 602 2.555 -4.719 4.006 1.00 0.00 C ATOM 551 CG1 VAL A 602 3.829 -4.447 3.218 1.00 0.00 C ATOM 552 CG2 VAL A 602 2.028 -3.439 4.639 1.00 0.00 C ATOM 0 H VAL A 602 2.829 -6.954 2.926 1.00 0.00 H new ATOM 0 HA VAL A 602 0.586 -5.551 3.706 1.00 0.00 H new ATOM 0 HB VAL A 602 2.797 -5.422 4.803 1.00 0.00 H new ATOM 0 HG11 VAL A 602 4.573 -3.994 3.874 1.00 0.00 H new ATOM 0 HG12 VAL A 602 4.218 -5.384 2.821 1.00 0.00 H new ATOM 0 HG13 VAL A 602 3.609 -3.767 2.395 1.00 0.00 H new ATOM 0 HG21 VAL A 602 2.801 -3.000 5.269 1.00 0.00 H new ATOM 0 HG22 VAL A 602 1.753 -2.732 3.856 1.00 0.00 H new ATOM 0 HG23 VAL A 602 1.152 -3.667 5.246 1.00 0.00 H new ATOM 562 N LYS A 603 0.114 -3.573 2.193 1.00 0.00 N ATOM 563 CA LYS A 603 -0.309 -2.609 1.186 1.00 0.00 C ATOM 564 C LYS A 603 -0.379 -1.206 1.778 1.00 0.00 C ATOM 565 O LYS A 603 -0.810 -1.021 2.915 1.00 0.00 O ATOM 566 CB LYS A 603 -1.669 -2.997 0.606 1.00 0.00 C ATOM 567 CG LYS A 603 -1.831 -4.494 0.391 1.00 0.00 C ATOM 568 CD LYS A 603 -2.167 -4.824 -1.054 1.00 0.00 C ATOM 569 CE LYS A 603 -3.283 -5.853 -1.149 1.00 0.00 C ATOM 570 NZ LYS A 603 -4.496 -5.434 -0.394 1.00 0.00 N ATOM 0 H LYS A 603 -0.430 -3.551 3.055 1.00 0.00 H new ATOM 0 HA LYS A 603 0.430 -2.615 0.384 1.00 0.00 H new ATOM 0 HB2 LYS A 603 -2.454 -2.647 1.276 1.00 0.00 H new ATOM 0 HB3 LYS A 603 -1.809 -2.484 -0.345 1.00 0.00 H new ATOM 0 HG2 LYS A 603 -0.910 -5.004 0.676 1.00 0.00 H new ATOM 0 HG3 LYS A 603 -2.619 -4.872 1.043 1.00 0.00 H new ATOM 0 HD2 LYS A 603 -2.465 -3.914 -1.576 1.00 0.00 H new ATOM 0 HD3 LYS A 603 -1.278 -5.203 -1.557 1.00 0.00 H new ATOM 0 HE2 LYS A 603 -3.544 -6.009 -2.196 1.00 0.00 H new ATOM 0 HE3 LYS A 603 -2.928 -6.809 -0.763 1.00 0.00 H new ATOM 0 HZ1 LYS A 603 -5.157 -6.234 -0.328 1.00 0.00 H new ATOM 0 HZ2 LYS A 603 -4.222 -5.131 0.562 1.00 0.00 H new ATOM 0 HZ3 LYS A 603 -4.957 -4.644 -0.889 1.00 0.00 H new ATOM 584 N CYS A 604 0.056 -0.223 1.000 1.00 0.00 N ATOM 585 CA CYS A 604 0.051 1.167 1.445 1.00 0.00 C ATOM 586 C CYS A 604 -0.167 2.116 0.272 1.00 0.00 C ATOM 587 O CYS A 604 -0.265 1.685 -0.875 1.00 0.00 O ATOM 588 CB CYS A 604 1.366 1.505 2.150 1.00 0.00 C ATOM 589 SG CYS A 604 2.822 0.715 1.424 1.00 0.00 S ATOM 0 H CYS A 604 0.417 -0.362 0.056 1.00 0.00 H new ATOM 0 HA CYS A 604 -0.773 1.292 2.147 1.00 0.00 H new ATOM 0 HB2 CYS A 604 1.507 2.586 2.133 1.00 0.00 H new ATOM 0 HB3 CYS A 604 1.290 1.210 3.197 1.00 0.00 H new ATOM 0 HG CYS A 604 3.032 -0.428 2.007 1.00 0.00 H new ATOM 595 N HIS A 605 -0.232 3.410 0.565 1.00 0.00 N ATOM 596 CA HIS A 605 -0.424 4.417 -0.468 1.00 0.00 C ATOM 597 C HIS A 605 0.870 4.621 -1.254 1.00 0.00 C ATOM 598 O HIS A 605 1.863 3.932 -1.018 1.00 0.00 O ATOM 599 CB HIS A 605 -0.884 5.739 0.156 1.00 0.00 C ATOM 600 CG HIS A 605 -2.300 5.709 0.654 1.00 0.00 C ATOM 601 ND1 HIS A 605 -2.631 5.670 1.993 1.00 0.00 N ATOM 602 CD2 HIS A 605 -3.477 5.713 -0.019 1.00 0.00 C ATOM 603 CE1 HIS A 605 -3.944 5.650 2.123 1.00 0.00 C ATOM 604 NE2 HIS A 605 -4.482 5.676 0.918 1.00 0.00 N ATOM 0 H HIS A 605 -0.154 3.785 1.510 1.00 0.00 H new ATOM 0 HA HIS A 605 -1.197 4.071 -1.154 1.00 0.00 H new ATOM 0 HB2 HIS A 605 -0.222 5.990 0.985 1.00 0.00 H new ATOM 0 HB3 HIS A 605 -0.785 6.534 -0.583 1.00 0.00 H new ATOM 0 HD1 HIS A 605 -1.963 5.658 2.764 1.00 0.00 H new ATOM 0 HD2 HIS A 605 -3.602 5.740 -1.091 1.00 0.00 H new ATOM 0 HE1 HIS A 605 -4.486 5.618 3.057 1.00 0.00 H new ATOM 612 N GLU A 606 0.854 5.560 -2.193 1.00 0.00 N ATOM 613 CA GLU A 606 2.029 5.839 -3.015 1.00 0.00 C ATOM 614 C GLU A 606 3.105 6.578 -2.220 1.00 0.00 C ATOM 615 O GLU A 606 4.298 6.356 -2.425 1.00 0.00 O ATOM 616 CB GLU A 606 1.632 6.661 -4.243 1.00 0.00 C ATOM 617 CG GLU A 606 2.587 6.506 -5.414 1.00 0.00 C ATOM 618 CD GLU A 606 2.758 7.792 -6.199 1.00 0.00 C ATOM 619 OE1 GLU A 606 2.657 8.877 -5.590 1.00 0.00 O ATOM 620 OE2 GLU A 606 2.995 7.714 -7.422 1.00 0.00 O ATOM 0 H GLU A 606 0.043 6.141 -2.405 1.00 0.00 H new ATOM 0 HA GLU A 606 2.443 4.884 -3.338 1.00 0.00 H new ATOM 0 HB2 GLU A 606 0.632 6.366 -4.559 1.00 0.00 H new ATOM 0 HB3 GLU A 606 1.580 7.713 -3.964 1.00 0.00 H new ATOM 0 HG2 GLU A 606 3.559 6.178 -5.045 1.00 0.00 H new ATOM 0 HG3 GLU A 606 2.218 5.725 -6.079 1.00 0.00 H new ATOM 627 N LYS A 607 2.680 7.457 -1.319 1.00 0.00 N ATOM 628 CA LYS A 607 3.619 8.223 -0.503 1.00 0.00 C ATOM 629 C LYS A 607 3.934 7.494 0.800 1.00 0.00 C ATOM 630 O LYS A 607 5.054 7.564 1.311 1.00 0.00 O ATOM 631 CB LYS A 607 3.056 9.613 -0.201 1.00 0.00 C ATOM 632 CG LYS A 607 1.606 9.600 0.255 1.00 0.00 C ATOM 633 CD LYS A 607 0.674 10.106 -0.835 1.00 0.00 C ATOM 634 CE LYS A 607 0.373 11.587 -0.668 1.00 0.00 C ATOM 635 NZ LYS A 607 1.608 12.416 -0.740 1.00 0.00 N ATOM 0 H LYS A 607 1.697 7.657 -1.135 1.00 0.00 H new ATOM 0 HA LYS A 607 4.544 8.330 -1.070 1.00 0.00 H new ATOM 0 HB2 LYS A 607 3.666 10.082 0.571 1.00 0.00 H new ATOM 0 HB3 LYS A 607 3.141 10.232 -1.094 1.00 0.00 H new ATOM 0 HG2 LYS A 607 1.321 8.586 0.537 1.00 0.00 H new ATOM 0 HG3 LYS A 607 1.498 10.220 1.145 1.00 0.00 H new ATOM 0 HD2 LYS A 607 1.127 9.934 -1.811 1.00 0.00 H new ATOM 0 HD3 LYS A 607 -0.257 9.540 -0.811 1.00 0.00 H new ATOM 0 HE2 LYS A 607 -0.324 11.906 -1.443 1.00 0.00 H new ATOM 0 HE3 LYS A 607 -0.119 11.752 0.290 1.00 0.00 H new ATOM 0 HZ1 LYS A 607 1.350 13.424 -0.741 1.00 0.00 H new ATOM 0 HZ2 LYS A 607 2.211 12.214 0.083 1.00 0.00 H new ATOM 0 HZ3 LYS A 607 2.127 12.191 -1.613 1.00 0.00 H new ATOM 649 N CYS A 608 2.938 6.799 1.338 1.00 0.00 N ATOM 650 CA CYS A 608 3.108 6.064 2.585 1.00 0.00 C ATOM 651 C CYS A 608 4.064 4.887 2.411 1.00 0.00 C ATOM 652 O CYS A 608 4.673 4.427 3.376 1.00 0.00 O ATOM 653 CB CYS A 608 1.756 5.573 3.099 1.00 0.00 C ATOM 654 SG CYS A 608 0.787 6.849 3.935 1.00 0.00 S ATOM 0 H CYS A 608 2.006 6.729 0.930 1.00 0.00 H new ATOM 0 HA CYS A 608 3.542 6.745 3.317 1.00 0.00 H new ATOM 0 HB2 CYS A 608 1.179 5.183 2.261 1.00 0.00 H new ATOM 0 HB3 CYS A 608 1.919 4.744 3.788 1.00 0.00 H new ATOM 0 HG CYS A 608 1.310 7.099 5.098 1.00 0.00 H new ATOM 659 N GLN A 609 4.199 4.404 1.178 1.00 0.00 N ATOM 660 CA GLN A 609 5.090 3.285 0.897 1.00 0.00 C ATOM 661 C GLN A 609 6.523 3.628 1.289 1.00 0.00 C ATOM 662 O GLN A 609 7.309 2.749 1.643 1.00 0.00 O ATOM 663 CB GLN A 609 5.021 2.901 -0.584 1.00 0.00 C ATOM 664 CG GLN A 609 5.578 3.962 -1.519 1.00 0.00 C ATOM 665 CD GLN A 609 6.783 3.477 -2.302 1.00 0.00 C ATOM 666 OE1 GLN A 609 7.843 3.217 -1.733 1.00 0.00 O ATOM 667 NE2 GLN A 609 6.624 3.353 -3.614 1.00 0.00 N ATOM 0 H GLN A 609 3.705 4.768 0.363 1.00 0.00 H new ATOM 0 HA GLN A 609 4.764 2.432 1.492 1.00 0.00 H new ATOM 0 HB2 GLN A 609 5.571 1.972 -0.735 1.00 0.00 H new ATOM 0 HB3 GLN A 609 3.983 2.704 -0.851 1.00 0.00 H new ATOM 0 HG2 GLN A 609 4.799 4.273 -2.215 1.00 0.00 H new ATOM 0 HG3 GLN A 609 5.857 4.842 -0.939 1.00 0.00 H new ATOM 0 HE21 GLN A 609 5.727 3.580 -4.043 1.00 0.00 H new ATOM 0 HE22 GLN A 609 7.399 3.031 -4.193 1.00 0.00 H new ATOM 676 N ASP A 610 6.852 4.914 1.234 1.00 0.00 N ATOM 677 CA ASP A 610 8.185 5.378 1.595 1.00 0.00 C ATOM 678 C ASP A 610 8.253 5.685 3.087 1.00 0.00 C ATOM 679 O ASP A 610 9.290 5.496 3.725 1.00 0.00 O ATOM 680 CB ASP A 610 8.554 6.622 0.786 1.00 0.00 C ATOM 681 CG ASP A 610 8.564 6.359 -0.707 1.00 0.00 C ATOM 682 OD1 ASP A 610 9.292 5.441 -1.143 1.00 0.00 O ATOM 683 OD2 ASP A 610 7.844 7.068 -1.440 1.00 0.00 O ATOM 0 H ASP A 610 6.213 5.654 0.943 1.00 0.00 H new ATOM 0 HA ASP A 610 8.899 4.587 1.366 1.00 0.00 H new ATOM 0 HB2 ASP A 610 7.844 7.419 1.007 1.00 0.00 H new ATOM 0 HB3 ASP A 610 9.537 6.975 1.096 1.00 0.00 H new ATOM 688 N LEU A 611 7.139 6.159 3.637 1.00 0.00 N ATOM 689 CA LEU A 611 7.067 6.492 5.056 1.00 0.00 C ATOM 690 C LEU A 611 6.945 5.233 5.910 1.00 0.00 C ATOM 691 O LEU A 611 7.400 5.202 7.053 1.00 0.00 O ATOM 692 CB LEU A 611 5.878 7.417 5.324 1.00 0.00 C ATOM 693 CG LEU A 611 5.887 8.725 4.534 1.00 0.00 C ATOM 694 CD1 LEU A 611 4.466 9.174 4.227 1.00 0.00 C ATOM 695 CD2 LEU A 611 6.635 9.805 5.302 1.00 0.00 C ATOM 0 H LEU A 611 6.274 6.321 3.122 1.00 0.00 H new ATOM 0 HA LEU A 611 7.990 7.005 5.328 1.00 0.00 H new ATOM 0 HB2 LEU A 611 4.959 6.878 5.095 1.00 0.00 H new ATOM 0 HB3 LEU A 611 5.853 7.653 6.388 1.00 0.00 H new ATOM 0 HG LEU A 611 6.403 8.554 3.590 1.00 0.00 H new ATOM 0 HD11 LEU A 611 4.493 10.107 3.664 1.00 0.00 H new ATOM 0 HD12 LEU A 611 3.962 8.409 3.637 1.00 0.00 H new ATOM 0 HD13 LEU A 611 3.924 9.329 5.160 1.00 0.00 H new ATOM 0 HD21 LEU A 611 6.632 10.730 4.725 1.00 0.00 H new ATOM 0 HD22 LEU A 611 6.146 9.974 6.261 1.00 0.00 H new ATOM 0 HD23 LEU A 611 7.664 9.486 5.470 1.00 0.00 H new