USER MOD reduce.3.24.130724 H: found=0, std=0, add=307, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 303 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 568 ASN : amide:sc= 0.531 K(o=-0.011,f=-0.82) USER MOD Set 1.2: A 598 THR OG1 : rot 180:sc= -0.542 USER MOD Set 2.1: A 597 CYS SG : rot 63:sc= 0.558 USER MOD Set 2.2: A 600 CYS SG : rot 180:sc= 0 USER MOD Set 3.1: A 595 MET CE :methyl -175:sc= -7.32! (180deg=-7.95!) USER MOD Set 3.2: A 609 GLN : amide:sc= 0 K(o=-7.3,f=-9.4) USER MOD Set 4.1: A 580 CYS SG : rot -163:sc= -1.46 USER MOD Set 4.2: A 583 CYS SG : rot -105:sc= 0.509 USER MOD Set 4.3: A 605 HIS : no HE2:sc= -2.51 K(o=-2.4,f=-4.2!) USER MOD Set 4.4: A 608 CYS SG : rot -84:sc= 1.04 USER MOD Set 5.1: A 573 THR OG1 : rot 180:sc= -0.0119 USER MOD Set 5.2: A 593 GLN : amide:sc= -0.297 K(o=-0.31,f=-2.2!) USER MOD Single : A 575 THR OG1 : rot 180:sc=0.000485 USER MOD Single : A 576 THR OG1 : rot 180:sc= 0 USER MOD Single : A 578 THR OG1 : rot 65:sc= 0.504 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 603 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 604 CYS SG : rot -106:sc= -2.97 USER MOD Single : A 607 LYS NZ :NH3+ -110:sc= -0.172 (180deg=-2.38!) USER MOD ----------------------------------------------------------------- ATOM 35 N ASN A 568 9.577 -4.695 -0.618 1.00 0.00 N ATOM 36 CA ASN A 568 9.547 -4.639 -2.075 1.00 0.00 C ATOM 37 C ASN A 568 8.216 -4.071 -2.548 1.00 0.00 C ATOM 38 O ASN A 568 7.431 -4.754 -3.208 1.00 0.00 O ATOM 39 CB ASN A 568 9.768 -6.033 -2.667 1.00 0.00 C ATOM 40 CG ASN A 568 10.121 -5.985 -4.140 1.00 0.00 C ATOM 41 OD1 ASN A 568 11.274 -6.188 -4.521 1.00 0.00 O ATOM 42 ND2 ASN A 568 9.127 -5.715 -4.980 1.00 0.00 N ATOM 0 HA ASN A 568 10.350 -3.986 -2.417 1.00 0.00 H new ATOM 0 HB2 ASN A 568 10.567 -6.534 -2.121 1.00 0.00 H new ATOM 0 HB3 ASN A 568 8.866 -6.630 -2.531 1.00 0.00 H new ATOM 0 HD21 ASN A 568 9.305 -5.670 -5.983 1.00 0.00 H new ATOM 0 HD22 ASN A 568 8.186 -5.553 -4.621 1.00 0.00 H new ATOM 49 N PHE A 569 7.963 -2.818 -2.192 1.00 0.00 N ATOM 50 CA PHE A 569 6.724 -2.151 -2.559 1.00 0.00 C ATOM 51 C PHE A 569 6.571 -2.050 -4.071 1.00 0.00 C ATOM 52 O PHE A 569 7.402 -1.452 -4.755 1.00 0.00 O ATOM 53 CB PHE A 569 6.675 -0.759 -1.932 1.00 0.00 C ATOM 54 CG PHE A 569 6.441 -0.784 -0.451 1.00 0.00 C ATOM 55 CD1 PHE A 569 5.349 -1.453 0.075 1.00 0.00 C ATOM 56 CD2 PHE A 569 7.310 -0.139 0.412 1.00 0.00 C ATOM 57 CE1 PHE A 569 5.127 -1.479 1.440 1.00 0.00 C ATOM 58 CE2 PHE A 569 7.094 -0.161 1.777 1.00 0.00 C ATOM 59 CZ PHE A 569 6.001 -0.830 2.292 1.00 0.00 C ATOM 0 H PHE A 569 8.604 -2.242 -1.647 1.00 0.00 H new ATOM 0 HA PHE A 569 5.895 -2.749 -2.179 1.00 0.00 H new ATOM 0 HB2 PHE A 569 7.613 -0.243 -2.136 1.00 0.00 H new ATOM 0 HB3 PHE A 569 5.883 -0.181 -2.408 1.00 0.00 H new ATOM 0 HD1 PHE A 569 4.663 -1.960 -0.588 1.00 0.00 H new ATOM 0 HD2 PHE A 569 8.166 0.387 0.015 1.00 0.00 H new ATOM 0 HE1 PHE A 569 4.273 -2.005 1.839 1.00 0.00 H new ATOM 0 HE2 PHE A 569 7.780 0.345 2.441 1.00 0.00 H new ATOM 0 HZ PHE A 569 5.829 -0.846 3.358 1.00 0.00 H new ATOM 69 N GLU A 570 5.492 -2.631 -4.583 1.00 0.00 N ATOM 70 CA GLU A 570 5.207 -2.606 -6.010 1.00 0.00 C ATOM 71 C GLU A 570 3.852 -1.956 -6.265 1.00 0.00 C ATOM 72 O GLU A 570 2.957 -2.019 -5.423 1.00 0.00 O ATOM 73 CB GLU A 570 5.226 -4.025 -6.584 1.00 0.00 C ATOM 74 CG GLU A 570 4.095 -4.905 -6.077 1.00 0.00 C ATOM 75 CD GLU A 570 3.217 -5.432 -7.196 1.00 0.00 C ATOM 76 OE1 GLU A 570 3.729 -5.600 -8.323 1.00 0.00 O ATOM 77 OE2 GLU A 570 2.017 -5.676 -6.945 1.00 0.00 O ATOM 0 H GLU A 570 4.797 -3.128 -4.026 1.00 0.00 H new ATOM 0 HA GLU A 570 5.979 -2.019 -6.507 1.00 0.00 H new ATOM 0 HB2 GLU A 570 5.171 -3.968 -7.671 1.00 0.00 H new ATOM 0 HB3 GLU A 570 6.178 -4.494 -6.337 1.00 0.00 H new ATOM 0 HG2 GLU A 570 4.514 -5.745 -5.523 1.00 0.00 H new ATOM 0 HG3 GLU A 570 3.483 -4.336 -5.378 1.00 0.00 H new ATOM 84 N VAL A 571 3.706 -1.328 -7.425 1.00 0.00 N ATOM 85 CA VAL A 571 2.456 -0.666 -7.774 1.00 0.00 C ATOM 86 C VAL A 571 1.309 -1.667 -7.850 1.00 0.00 C ATOM 87 O VAL A 571 1.205 -2.438 -8.805 1.00 0.00 O ATOM 88 CB VAL A 571 2.566 0.078 -9.117 1.00 0.00 C ATOM 89 CG1 VAL A 571 1.325 0.923 -9.362 1.00 0.00 C ATOM 90 CG2 VAL A 571 3.821 0.937 -9.151 1.00 0.00 C ATOM 0 H VAL A 571 4.434 -1.263 -8.137 1.00 0.00 H new ATOM 0 HA VAL A 571 2.252 0.059 -6.986 1.00 0.00 H new ATOM 0 HB VAL A 571 2.638 -0.660 -9.916 1.00 0.00 H new ATOM 0 HG11 VAL A 571 1.421 1.442 -10.316 1.00 0.00 H new ATOM 0 HG12 VAL A 571 0.445 0.280 -9.385 1.00 0.00 H new ATOM 0 HG13 VAL A 571 1.219 1.654 -8.561 1.00 0.00 H new ATOM 0 HG21 VAL A 571 3.881 1.455 -10.108 1.00 0.00 H new ATOM 0 HG22 VAL A 571 3.783 1.669 -8.344 1.00 0.00 H new ATOM 0 HG23 VAL A 571 4.699 0.303 -9.025 1.00 0.00 H new ATOM 100 N TRP A 572 0.450 -1.646 -6.839 1.00 0.00 N ATOM 101 CA TRP A 572 -0.695 -2.547 -6.785 1.00 0.00 C ATOM 102 C TRP A 572 -1.993 -1.754 -6.654 1.00 0.00 C ATOM 103 O TRP A 572 -2.118 -0.893 -5.783 1.00 0.00 O ATOM 104 CB TRP A 572 -0.547 -3.527 -5.610 1.00 0.00 C ATOM 105 CG TRP A 572 -1.853 -3.944 -4.997 1.00 0.00 C ATOM 106 CD1 TRP A 572 -2.603 -5.037 -5.323 1.00 0.00 C ATOM 107 CD2 TRP A 572 -2.565 -3.263 -3.956 1.00 0.00 C ATOM 108 NE1 TRP A 572 -3.738 -5.078 -4.550 1.00 0.00 N ATOM 109 CE2 TRP A 572 -3.738 -4.000 -3.703 1.00 0.00 C ATOM 110 CE3 TRP A 572 -2.325 -2.104 -3.215 1.00 0.00 C ATOM 111 CZ2 TRP A 572 -4.667 -3.612 -2.738 1.00 0.00 C ATOM 112 CZ3 TRP A 572 -3.248 -1.721 -2.259 1.00 0.00 C ATOM 113 CH2 TRP A 572 -4.406 -2.475 -2.029 1.00 0.00 C ATOM 0 H TRP A 572 0.525 -1.013 -6.043 1.00 0.00 H new ATOM 0 HA TRP A 572 -0.731 -3.118 -7.713 1.00 0.00 H new ATOM 0 HB2 TRP A 572 -0.019 -4.416 -5.955 1.00 0.00 H new ATOM 0 HB3 TRP A 572 0.073 -3.066 -4.841 1.00 0.00 H new ATOM 0 HD1 TRP A 572 -2.342 -5.764 -6.078 1.00 0.00 H new ATOM 0 HE1 TRP A 572 -4.463 -5.794 -4.598 1.00 0.00 H new ATOM 0 HE3 TRP A 572 -1.434 -1.517 -3.385 1.00 0.00 H new ATOM 0 HZ2 TRP A 572 -5.561 -4.190 -2.558 1.00 0.00 H new ATOM 0 HZ3 TRP A 572 -3.073 -0.826 -1.680 1.00 0.00 H new ATOM 0 HH2 TRP A 572 -5.107 -2.150 -1.275 1.00 0.00 H new ATOM 124 N THR A 573 -2.958 -2.056 -7.514 1.00 0.00 N ATOM 125 CA THR A 573 -4.244 -1.374 -7.476 1.00 0.00 C ATOM 126 C THR A 573 -5.255 -2.182 -6.677 1.00 0.00 C ATOM 127 O THR A 573 -5.594 -3.308 -7.041 1.00 0.00 O ATOM 128 CB THR A 573 -4.769 -1.126 -8.891 1.00 0.00 C ATOM 129 OG1 THR A 573 -3.751 -0.596 -9.719 1.00 0.00 O ATOM 130 CG2 THR A 573 -5.940 -0.166 -8.929 1.00 0.00 C ATOM 0 H THR A 573 -2.875 -2.765 -8.242 1.00 0.00 H new ATOM 0 HA THR A 573 -4.100 -0.411 -6.986 1.00 0.00 H new ATOM 0 HB THR A 573 -5.102 -2.099 -9.253 1.00 0.00 H new ATOM 0 HG1 THR A 573 -4.107 -0.446 -10.620 1.00 0.00 H new ATOM 0 HG21 THR A 573 -6.267 -0.031 -9.960 1.00 0.00 H new ATOM 0 HG22 THR A 573 -6.762 -0.571 -8.338 1.00 0.00 H new ATOM 0 HG23 THR A 573 -5.636 0.796 -8.516 1.00 0.00 H new ATOM 138 N ALA A 574 -5.729 -1.603 -5.581 1.00 0.00 N ATOM 139 CA ALA A 574 -6.698 -2.270 -4.724 1.00 0.00 C ATOM 140 C ALA A 574 -8.016 -2.498 -5.454 1.00 0.00 C ATOM 141 O ALA A 574 -8.744 -1.553 -5.750 1.00 0.00 O ATOM 142 CB ALA A 574 -6.926 -1.459 -3.457 1.00 0.00 C ATOM 0 H ALA A 574 -5.457 -0.672 -5.265 1.00 0.00 H new ATOM 0 HA ALA A 574 -6.294 -3.245 -4.452 1.00 0.00 H new ATOM 0 HB1 ALA A 574 -7.653 -1.969 -2.825 1.00 0.00 H new ATOM 0 HB2 ALA A 574 -5.985 -1.355 -2.917 1.00 0.00 H new ATOM 0 HB3 ALA A 574 -7.304 -0.471 -3.720 1.00 0.00 H new ATOM 148 N THR A 575 -8.321 -3.758 -5.740 1.00 0.00 N ATOM 149 CA THR A 575 -9.560 -4.098 -6.427 1.00 0.00 C ATOM 150 C THR A 575 -10.756 -3.860 -5.508 1.00 0.00 C ATOM 151 O THR A 575 -11.876 -3.641 -5.969 1.00 0.00 O ATOM 152 CB THR A 575 -9.528 -5.552 -6.896 1.00 0.00 C ATOM 153 OG1 THR A 575 -9.129 -6.412 -5.842 1.00 0.00 O ATOM 154 CG2 THR A 575 -8.585 -5.779 -8.057 1.00 0.00 C ATOM 0 H THR A 575 -7.731 -4.557 -5.508 1.00 0.00 H new ATOM 0 HA THR A 575 -9.661 -3.456 -7.302 1.00 0.00 H new ATOM 0 HB THR A 575 -10.544 -5.776 -7.221 1.00 0.00 H new ATOM 0 HG1 THR A 575 -9.117 -7.338 -6.162 1.00 0.00 H new ATOM 0 HG21 THR A 575 -8.607 -6.830 -8.344 1.00 0.00 H new ATOM 0 HG22 THR A 575 -8.895 -5.166 -8.903 1.00 0.00 H new ATOM 0 HG23 THR A 575 -7.572 -5.505 -7.762 1.00 0.00 H new ATOM 162 N THR A 576 -10.500 -3.894 -4.203 1.00 0.00 N ATOM 163 CA THR A 576 -11.536 -3.671 -3.204 1.00 0.00 C ATOM 164 C THR A 576 -11.011 -2.763 -2.096 1.00 0.00 C ATOM 165 O THR A 576 -9.800 -2.636 -1.914 1.00 0.00 O ATOM 166 CB THR A 576 -12.005 -5.001 -2.613 1.00 0.00 C ATOM 167 OG1 THR A 576 -10.903 -5.760 -2.151 1.00 0.00 O ATOM 168 CG2 THR A 576 -12.772 -5.858 -3.597 1.00 0.00 C ATOM 0 H THR A 576 -9.575 -4.076 -3.812 1.00 0.00 H new ATOM 0 HA THR A 576 -12.384 -3.186 -3.687 1.00 0.00 H new ATOM 0 HB THR A 576 -12.672 -4.733 -1.794 1.00 0.00 H new ATOM 0 HG1 THR A 576 -11.223 -6.606 -1.775 1.00 0.00 H new ATOM 0 HG21 THR A 576 -13.075 -6.786 -3.112 1.00 0.00 H new ATOM 0 HG22 THR A 576 -13.657 -5.320 -3.935 1.00 0.00 H new ATOM 0 HG23 THR A 576 -12.137 -6.086 -4.453 1.00 0.00 H new ATOM 176 N PRO A 577 -11.909 -2.116 -1.335 1.00 0.00 N ATOM 177 CA PRO A 577 -11.516 -1.219 -0.245 1.00 0.00 C ATOM 178 C PRO A 577 -10.429 -1.822 0.643 1.00 0.00 C ATOM 179 O PRO A 577 -10.668 -2.794 1.360 1.00 0.00 O ATOM 180 CB PRO A 577 -12.812 -1.042 0.542 1.00 0.00 C ATOM 181 CG PRO A 577 -13.892 -1.209 -0.472 1.00 0.00 C ATOM 182 CD PRO A 577 -13.375 -2.206 -1.478 1.00 0.00 C ATOM 0 HA PRO A 577 -11.091 -0.286 -0.615 1.00 0.00 H new ATOM 0 HB2 PRO A 577 -12.897 -1.782 1.338 1.00 0.00 H new ATOM 0 HB3 PRO A 577 -12.859 -0.060 1.013 1.00 0.00 H new ATOM 0 HG2 PRO A 577 -14.811 -1.566 -0.007 1.00 0.00 H new ATOM 0 HG3 PRO A 577 -14.126 -0.258 -0.951 1.00 0.00 H new ATOM 0 HD2 PRO A 577 -13.737 -3.212 -1.268 1.00 0.00 H new ATOM 0 HD3 PRO A 577 -13.695 -1.957 -2.490 1.00 0.00 H new ATOM 190 N THR A 578 -9.236 -1.236 0.590 1.00 0.00 N ATOM 191 CA THR A 578 -8.113 -1.716 1.390 1.00 0.00 C ATOM 192 C THR A 578 -7.466 -0.569 2.166 1.00 0.00 C ATOM 193 O THR A 578 -7.245 0.515 1.626 1.00 0.00 O ATOM 194 CB THR A 578 -7.078 -2.407 0.492 1.00 0.00 C ATOM 195 OG1 THR A 578 -7.629 -3.572 -0.098 1.00 0.00 O ATOM 196 CG2 THR A 578 -5.819 -2.822 1.227 1.00 0.00 C ATOM 0 H THR A 578 -9.022 -0.430 0.003 1.00 0.00 H new ATOM 0 HA THR A 578 -8.492 -2.441 2.111 1.00 0.00 H new ATOM 0 HB THR A 578 -6.811 -1.665 -0.260 1.00 0.00 H new ATOM 0 HG1 THR A 578 -8.354 -3.319 -0.707 1.00 0.00 H new ATOM 0 HG21 THR A 578 -5.133 -3.304 0.530 1.00 0.00 H new ATOM 0 HG22 THR A 578 -5.341 -1.941 1.656 1.00 0.00 H new ATOM 0 HG23 THR A 578 -6.076 -3.520 2.024 1.00 0.00 H new ATOM 204 N TYR A 579 -7.174 -0.818 3.441 1.00 0.00 N ATOM 205 CA TYR A 579 -6.561 0.188 4.306 1.00 0.00 C ATOM 206 C TYR A 579 -5.043 0.199 4.151 1.00 0.00 C ATOM 207 O TYR A 579 -4.441 -0.799 3.755 1.00 0.00 O ATOM 208 CB TYR A 579 -6.932 -0.083 5.766 1.00 0.00 C ATOM 209 CG TYR A 579 -8.422 -0.108 6.010 1.00 0.00 C ATOM 210 CD1 TYR A 579 -9.238 0.899 5.515 1.00 0.00 C ATOM 211 CD2 TYR A 579 -9.016 -1.138 6.730 1.00 0.00 C ATOM 212 CE1 TYR A 579 -10.600 0.886 5.727 1.00 0.00 C ATOM 213 CE2 TYR A 579 -10.381 -1.160 6.946 1.00 0.00 C ATOM 214 CZ TYR A 579 -11.168 -0.147 6.442 1.00 0.00 C ATOM 215 OH TYR A 579 -12.528 -0.166 6.655 1.00 0.00 O ATOM 0 H TYR A 579 -7.353 -1.711 3.899 1.00 0.00 H new ATOM 0 HA TYR A 579 -6.940 1.166 4.009 1.00 0.00 H new ATOM 0 HB2 TYR A 579 -6.505 -1.039 6.071 1.00 0.00 H new ATOM 0 HB3 TYR A 579 -6.481 0.683 6.396 1.00 0.00 H new ATOM 0 HD1 TYR A 579 -8.797 1.709 4.953 1.00 0.00 H new ATOM 0 HD2 TYR A 579 -8.402 -1.933 7.127 1.00 0.00 H new ATOM 0 HE1 TYR A 579 -11.218 1.680 5.335 1.00 0.00 H new ATOM 0 HE2 TYR A 579 -10.829 -1.967 7.507 1.00 0.00 H new ATOM 0 HH TYR A 579 -12.767 -0.962 7.175 1.00 0.00 H new ATOM 225 N CYS A 580 -4.430 1.335 4.473 1.00 0.00 N ATOM 226 CA CYS A 580 -2.982 1.486 4.379 1.00 0.00 C ATOM 227 C CYS A 580 -2.304 1.012 5.661 1.00 0.00 C ATOM 228 O CYS A 580 -2.578 1.521 6.743 1.00 0.00 O ATOM 229 CB CYS A 580 -2.623 2.948 4.104 1.00 0.00 C ATOM 230 SG CYS A 580 -0.854 3.254 3.905 1.00 0.00 S ATOM 0 H CYS A 580 -4.917 2.168 4.803 1.00 0.00 H new ATOM 0 HA CYS A 580 -2.625 0.870 3.554 1.00 0.00 H new ATOM 0 HB2 CYS A 580 -3.140 3.273 3.201 1.00 0.00 H new ATOM 0 HB3 CYS A 580 -2.996 3.562 4.924 1.00 0.00 H new ATOM 0 HG CYS A 580 -0.617 4.526 4.031 1.00 0.00 H new ATOM 235 N TYR A 581 -1.417 0.035 5.531 1.00 0.00 N ATOM 236 CA TYR A 581 -0.700 -0.505 6.682 1.00 0.00 C ATOM 237 C TYR A 581 0.122 0.579 7.381 1.00 0.00 C ATOM 238 O TYR A 581 0.551 0.404 8.521 1.00 0.00 O ATOM 239 CB TYR A 581 0.218 -1.645 6.238 1.00 0.00 C ATOM 240 CG TYR A 581 0.145 -2.865 7.125 1.00 0.00 C ATOM 241 CD1 TYR A 581 -1.053 -3.544 7.304 1.00 0.00 C ATOM 242 CD2 TYR A 581 1.272 -3.336 7.784 1.00 0.00 C ATOM 243 CE1 TYR A 581 -1.125 -4.660 8.114 1.00 0.00 C ATOM 244 CE2 TYR A 581 1.210 -4.453 8.595 1.00 0.00 C ATOM 245 CZ TYR A 581 0.009 -5.111 8.757 1.00 0.00 C ATOM 246 OH TYR A 581 -0.059 -6.223 9.565 1.00 0.00 O ATOM 0 H TYR A 581 -1.176 -0.401 4.641 1.00 0.00 H new ATOM 0 HA TYR A 581 -1.436 -0.885 7.390 1.00 0.00 H new ATOM 0 HB2 TYR A 581 -0.041 -1.932 5.219 1.00 0.00 H new ATOM 0 HB3 TYR A 581 1.246 -1.284 6.216 1.00 0.00 H new ATOM 0 HD1 TYR A 581 -1.943 -3.194 6.802 1.00 0.00 H new ATOM 0 HD2 TYR A 581 2.213 -2.821 7.661 1.00 0.00 H new ATOM 0 HE1 TYR A 581 -2.064 -5.177 8.243 1.00 0.00 H new ATOM 0 HE2 TYR A 581 2.097 -4.809 9.099 1.00 0.00 H new ATOM 0 HH TYR A 581 0.827 -6.408 9.942 1.00 0.00 H new ATOM 256 N GLU A 582 0.351 1.689 6.686 1.00 0.00 N ATOM 257 CA GLU A 582 1.138 2.789 7.238 1.00 0.00 C ATOM 258 C GLU A 582 0.289 3.730 8.093 1.00 0.00 C ATOM 259 O GLU A 582 0.590 3.953 9.265 1.00 0.00 O ATOM 260 CB GLU A 582 1.800 3.579 6.106 1.00 0.00 C ATOM 261 CG GLU A 582 2.948 4.464 6.567 1.00 0.00 C ATOM 262 CD GLU A 582 2.482 5.632 7.415 1.00 0.00 C ATOM 263 OE1 GLU A 582 2.066 6.657 6.836 1.00 0.00 O ATOM 264 OE2 GLU A 582 2.532 5.520 8.658 1.00 0.00 O ATOM 0 H GLU A 582 0.004 1.851 5.741 1.00 0.00 H new ATOM 0 HA GLU A 582 1.901 2.352 7.882 1.00 0.00 H new ATOM 0 HB2 GLU A 582 2.170 2.880 5.356 1.00 0.00 H new ATOM 0 HB3 GLU A 582 1.047 4.200 5.620 1.00 0.00 H new ATOM 0 HG2 GLU A 582 3.656 3.865 7.139 1.00 0.00 H new ATOM 0 HG3 GLU A 582 3.482 4.843 5.696 1.00 0.00 H new ATOM 271 N CYS A 583 -0.760 4.296 7.500 1.00 0.00 N ATOM 272 CA CYS A 583 -1.628 5.229 8.217 1.00 0.00 C ATOM 273 C CYS A 583 -3.031 4.662 8.427 1.00 0.00 C ATOM 274 O CYS A 583 -3.953 5.394 8.788 1.00 0.00 O ATOM 275 CB CYS A 583 -1.720 6.551 7.454 1.00 0.00 C ATOM 276 SG CYS A 583 -2.462 6.402 5.811 1.00 0.00 S ATOM 0 H CYS A 583 -1.029 4.127 6.531 1.00 0.00 H new ATOM 0 HA CYS A 583 -1.184 5.396 9.199 1.00 0.00 H new ATOM 0 HB2 CYS A 583 -2.304 7.258 8.042 1.00 0.00 H new ATOM 0 HB3 CYS A 583 -0.719 6.971 7.353 1.00 0.00 H new ATOM 0 HG CYS A 583 -1.533 6.489 4.906 1.00 0.00 H new ATOM 281 N GLU A 584 -3.193 3.361 8.202 1.00 0.00 N ATOM 282 CA GLU A 584 -4.491 2.709 8.370 1.00 0.00 C ATOM 283 C GLU A 584 -5.604 3.516 7.704 1.00 0.00 C ATOM 284 O GLU A 584 -6.635 3.794 8.317 1.00 0.00 O ATOM 285 CB GLU A 584 -4.799 2.523 9.857 1.00 0.00 C ATOM 286 CG GLU A 584 -3.796 1.637 10.580 1.00 0.00 C ATOM 287 CD GLU A 584 -3.178 2.316 11.786 1.00 0.00 C ATOM 288 OE1 GLU A 584 -2.211 3.086 11.602 1.00 0.00 O ATOM 289 OE2 GLU A 584 -3.660 2.079 12.913 1.00 0.00 O ATOM 0 H GLU A 584 -2.443 2.737 7.903 1.00 0.00 H new ATOM 0 HA GLU A 584 -4.443 1.733 7.888 1.00 0.00 H new ATOM 0 HB2 GLU A 584 -4.822 3.500 10.340 1.00 0.00 H new ATOM 0 HB3 GLU A 584 -5.794 2.092 9.962 1.00 0.00 H new ATOM 0 HG2 GLU A 584 -4.291 0.720 10.899 1.00 0.00 H new ATOM 0 HG3 GLU A 584 -3.006 1.348 9.886 1.00 0.00 H new ATOM 296 N GLY A 585 -5.385 3.896 6.448 1.00 0.00 N ATOM 297 CA GLY A 585 -6.375 4.673 5.728 1.00 0.00 C ATOM 298 C GLY A 585 -6.800 4.026 4.424 1.00 0.00 C ATOM 299 O GLY A 585 -5.968 3.724 3.569 1.00 0.00 O ATOM 0 H GLY A 585 -4.541 3.679 5.918 1.00 0.00 H new ATOM 0 HA2 GLY A 585 -7.251 4.812 6.361 1.00 0.00 H new ATOM 0 HA3 GLY A 585 -5.971 5.664 5.521 1.00 0.00 H new ATOM 303 N LEU A 586 -8.104 3.819 4.275 1.00 0.00 N ATOM 304 CA LEU A 586 -8.666 3.211 3.072 1.00 0.00 C ATOM 305 C LEU A 586 -8.075 3.832 1.809 1.00 0.00 C ATOM 306 O LEU A 586 -7.962 5.054 1.699 1.00 0.00 O ATOM 307 CB LEU A 586 -10.184 3.375 3.072 1.00 0.00 C ATOM 308 CG LEU A 586 -10.915 2.617 1.967 1.00 0.00 C ATOM 309 CD1 LEU A 586 -11.027 1.141 2.315 1.00 0.00 C ATOM 310 CD2 LEU A 586 -12.291 3.218 1.730 1.00 0.00 C ATOM 0 H LEU A 586 -8.799 4.066 4.980 1.00 0.00 H new ATOM 0 HA LEU A 586 -8.413 2.151 3.076 1.00 0.00 H new ATOM 0 HB2 LEU A 586 -10.570 3.044 4.036 1.00 0.00 H new ATOM 0 HB3 LEU A 586 -10.420 4.435 2.982 1.00 0.00 H new ATOM 0 HG LEU A 586 -10.338 2.708 1.047 1.00 0.00 H new ATOM 0 HD11 LEU A 586 -11.551 0.617 1.515 1.00 0.00 H new ATOM 0 HD12 LEU A 586 -10.029 0.718 2.433 1.00 0.00 H new ATOM 0 HD13 LEU A 586 -11.581 1.028 3.247 1.00 0.00 H new ATOM 0 HD21 LEU A 586 -12.798 2.665 0.939 1.00 0.00 H new ATOM 0 HD22 LEU A 586 -12.877 3.159 2.647 1.00 0.00 H new ATOM 0 HD23 LEU A 586 -12.186 4.262 1.434 1.00 0.00 H new ATOM 322 N LEU A 587 -7.698 2.982 0.858 1.00 0.00 N ATOM 323 CA LEU A 587 -7.117 3.444 -0.398 1.00 0.00 C ATOM 324 C LEU A 587 -8.189 3.588 -1.474 1.00 0.00 C ATOM 325 O LEU A 587 -7.962 3.261 -2.639 1.00 0.00 O ATOM 326 CB LEU A 587 -6.034 2.473 -0.871 1.00 0.00 C ATOM 327 CG LEU A 587 -4.756 2.466 -0.028 1.00 0.00 C ATOM 328 CD1 LEU A 587 -4.710 1.236 0.866 1.00 0.00 C ATOM 329 CD2 LEU A 587 -3.526 2.522 -0.922 1.00 0.00 C ATOM 0 H LEU A 587 -7.785 1.969 0.934 1.00 0.00 H new ATOM 0 HA LEU A 587 -6.669 4.422 -0.223 1.00 0.00 H new ATOM 0 HB2 LEU A 587 -6.450 1.466 -0.881 1.00 0.00 H new ATOM 0 HB3 LEU A 587 -5.771 2.719 -1.900 1.00 0.00 H new ATOM 0 HG LEU A 587 -4.760 3.352 0.607 1.00 0.00 H new ATOM 0 HD11 LEU A 587 -3.794 1.250 1.457 1.00 0.00 H new ATOM 0 HD12 LEU A 587 -5.572 1.238 1.533 1.00 0.00 H new ATOM 0 HD13 LEU A 587 -4.731 0.337 0.250 1.00 0.00 H new ATOM 0 HD21 LEU A 587 -2.627 2.516 -0.305 1.00 0.00 H new ATOM 0 HD22 LEU A 587 -3.517 1.656 -1.584 1.00 0.00 H new ATOM 0 HD23 LEU A 587 -3.551 3.434 -1.518 1.00 0.00 H new ATOM 341 N TRP A 588 -9.357 4.080 -1.075 1.00 0.00 N ATOM 342 CA TRP A 588 -10.467 4.267 -2.002 1.00 0.00 C ATOM 343 C TRP A 588 -10.702 5.749 -2.279 1.00 0.00 C ATOM 344 O TRP A 588 -11.842 6.191 -2.416 1.00 0.00 O ATOM 345 CB TRP A 588 -11.738 3.625 -1.437 1.00 0.00 C ATOM 346 CG TRP A 588 -12.411 2.702 -2.402 1.00 0.00 C ATOM 347 CD1 TRP A 588 -13.750 2.590 -2.640 1.00 0.00 C ATOM 348 CD2 TRP A 588 -11.771 1.756 -3.261 1.00 0.00 C ATOM 349 NE1 TRP A 588 -13.981 1.634 -3.600 1.00 0.00 N ATOM 350 CE2 TRP A 588 -12.779 1.107 -3.996 1.00 0.00 C ATOM 351 CE3 TRP A 588 -10.441 1.398 -3.478 1.00 0.00 C ATOM 352 CZ2 TRP A 588 -12.494 0.119 -4.935 1.00 0.00 C ATOM 353 CZ3 TRP A 588 -10.159 0.420 -4.407 1.00 0.00 C ATOM 354 CH2 TRP A 588 -11.180 -0.210 -5.129 1.00 0.00 C ATOM 0 H TRP A 588 -9.560 4.357 -0.114 1.00 0.00 H new ATOM 0 HA TRP A 588 -10.212 3.782 -2.944 1.00 0.00 H new ATOM 0 HB2 TRP A 588 -11.487 3.073 -0.531 1.00 0.00 H new ATOM 0 HB3 TRP A 588 -12.436 4.410 -1.148 1.00 0.00 H new ATOM 0 HD1 TRP A 588 -14.517 3.168 -2.146 1.00 0.00 H new ATOM 0 HE1 TRP A 588 -14.896 1.361 -3.959 1.00 0.00 H new ATOM 0 HE3 TRP A 588 -9.646 1.879 -2.928 1.00 0.00 H new ATOM 0 HZ2 TRP A 588 -13.281 -0.370 -5.490 1.00 0.00 H new ATOM 0 HZ3 TRP A 588 -9.132 0.134 -4.581 1.00 0.00 H new ATOM 0 HH2 TRP A 588 -10.926 -0.970 -5.853 1.00 0.00 H new ATOM 401 N ARG A 592 -7.983 4.218 -6.755 1.00 0.00 N ATOM 402 CA ARG A 592 -7.900 2.969 -6.000 1.00 0.00 C ATOM 403 C ARG A 592 -6.469 2.433 -5.977 1.00 0.00 C ATOM 404 O ARG A 592 -6.097 1.672 -5.083 1.00 0.00 O ATOM 405 CB ARG A 592 -8.838 1.920 -6.602 1.00 0.00 C ATOM 406 CG ARG A 592 -8.893 1.948 -8.123 1.00 0.00 C ATOM 407 CD ARG A 592 -9.271 0.592 -8.699 1.00 0.00 C ATOM 408 NE ARG A 592 -10.578 0.622 -9.352 1.00 0.00 N ATOM 409 CZ ARG A 592 -10.911 -0.142 -10.392 1.00 0.00 C ATOM 410 NH1 ARG A 592 -10.041 -1.010 -10.897 1.00 0.00 N ATOM 411 NH2 ARG A 592 -12.120 -0.040 -10.927 1.00 0.00 N ATOM 0 HA ARG A 592 -8.206 3.177 -4.975 1.00 0.00 H new ATOM 0 HB2 ARG A 592 -8.518 0.930 -6.277 1.00 0.00 H new ATOM 0 HB3 ARG A 592 -9.842 2.075 -6.208 1.00 0.00 H new ATOM 0 HG2 ARG A 592 -9.617 2.695 -8.447 1.00 0.00 H new ATOM 0 HG3 ARG A 592 -7.923 2.253 -8.516 1.00 0.00 H new ATOM 0 HD2 ARG A 592 -8.513 0.279 -9.417 1.00 0.00 H new ATOM 0 HD3 ARG A 592 -9.281 -0.151 -7.902 1.00 0.00 H new ATOM 0 HE ARG A 592 -11.279 1.268 -8.989 1.00 0.00 H new ATOM 0 HH11 ARG A 592 -9.110 -1.095 -10.489 1.00 0.00 H new ATOM 0 HH12 ARG A 592 -10.304 -1.591 -11.693 1.00 0.00 H new ATOM 0 HH21 ARG A 592 -12.794 0.622 -10.543 1.00 0.00 H new ATOM 0 HH22 ARG A 592 -12.376 -0.624 -11.723 1.00 0.00 H new ATOM 425 N GLN A 593 -5.670 2.833 -6.967 1.00 0.00 N ATOM 426 CA GLN A 593 -4.279 2.395 -7.066 1.00 0.00 C ATOM 427 C GLN A 593 -3.569 2.478 -5.716 1.00 0.00 C ATOM 428 O GLN A 593 -3.935 3.283 -4.858 1.00 0.00 O ATOM 429 CB GLN A 593 -3.532 3.242 -8.097 1.00 0.00 C ATOM 430 CG GLN A 593 -2.447 2.478 -8.839 1.00 0.00 C ATOM 431 CD GLN A 593 -2.709 2.389 -10.330 1.00 0.00 C ATOM 432 OE1 GLN A 593 -3.475 3.177 -10.885 1.00 0.00 O ATOM 433 NE2 GLN A 593 -2.073 1.426 -10.986 1.00 0.00 N ATOM 0 H GLN A 593 -5.965 3.462 -7.714 1.00 0.00 H new ATOM 0 HA GLN A 593 -4.281 1.353 -7.384 1.00 0.00 H new ATOM 0 HB2 GLN A 593 -4.247 3.635 -8.820 1.00 0.00 H new ATOM 0 HB3 GLN A 593 -3.083 4.099 -7.595 1.00 0.00 H new ATOM 0 HG2 GLN A 593 -1.486 2.965 -8.672 1.00 0.00 H new ATOM 0 HG3 GLN A 593 -2.370 1.472 -8.427 1.00 0.00 H new ATOM 0 HE21 GLN A 593 -1.447 0.795 -10.485 1.00 0.00 H new ATOM 0 HE22 GLN A 593 -2.210 1.317 -11.991 1.00 0.00 H new ATOM 442 N GLY A 594 -2.550 1.642 -5.536 1.00 0.00 N ATOM 443 CA GLY A 594 -1.803 1.635 -4.291 1.00 0.00 C ATOM 444 C GLY A 594 -0.477 0.912 -4.414 1.00 0.00 C ATOM 445 O GLY A 594 -0.069 0.525 -5.508 1.00 0.00 O ATOM 0 H GLY A 594 -2.228 0.969 -6.231 1.00 0.00 H new ATOM 0 HA2 GLY A 594 -1.625 2.662 -3.972 1.00 0.00 H new ATOM 0 HA3 GLY A 594 -2.402 1.159 -3.514 1.00 0.00 H new ATOM 449 N MET A 595 0.194 0.729 -3.283 1.00 0.00 N ATOM 450 CA MET A 595 1.482 0.047 -3.253 1.00 0.00 C ATOM 451 C MET A 595 1.413 -1.174 -2.344 1.00 0.00 C ATOM 452 O MET A 595 0.725 -1.159 -1.326 1.00 0.00 O ATOM 453 CB MET A 595 2.571 1.003 -2.763 1.00 0.00 C ATOM 454 CG MET A 595 2.919 2.089 -3.765 1.00 0.00 C ATOM 455 SD MET A 595 3.704 1.433 -5.249 1.00 0.00 S ATOM 456 CE MET A 595 5.009 0.447 -4.525 1.00 0.00 C ATOM 0 H MET A 595 -0.135 1.045 -2.371 1.00 0.00 H new ATOM 0 HA MET A 595 1.726 -0.282 -4.263 1.00 0.00 H new ATOM 0 HB2 MET A 595 2.243 1.469 -1.834 1.00 0.00 H new ATOM 0 HB3 MET A 595 3.470 0.430 -2.533 1.00 0.00 H new ATOM 0 HG2 MET A 595 2.012 2.625 -4.044 1.00 0.00 H new ATOM 0 HG3 MET A 595 3.585 2.813 -3.295 1.00 0.00 H new ATOM 0 HE1 MET A 595 5.642 0.045 -5.316 1.00 0.00 H new ATOM 0 HE2 MET A 595 5.609 1.069 -3.861 1.00 0.00 H new ATOM 0 HE3 MET A 595 4.572 -0.374 -3.957 1.00 0.00 H new ATOM 466 N ARG A 596 2.121 -2.236 -2.715 1.00 0.00 N ATOM 467 CA ARG A 596 2.120 -3.456 -1.919 1.00 0.00 C ATOM 468 C ARG A 596 3.470 -4.161 -1.989 1.00 0.00 C ATOM 469 O ARG A 596 4.102 -4.216 -3.043 1.00 0.00 O ATOM 470 CB ARG A 596 1.009 -4.393 -2.402 1.00 0.00 C ATOM 471 CG ARG A 596 1.060 -5.792 -1.804 1.00 0.00 C ATOM 472 CD ARG A 596 0.577 -6.831 -2.801 1.00 0.00 C ATOM 473 NE ARG A 596 0.957 -8.187 -2.411 1.00 0.00 N ATOM 474 CZ ARG A 596 0.355 -9.285 -2.863 1.00 0.00 C ATOM 475 NH1 ARG A 596 -0.650 -9.193 -3.725 1.00 0.00 N ATOM 476 NH2 ARG A 596 0.760 -10.479 -2.453 1.00 0.00 N ATOM 0 H ARG A 596 2.698 -2.276 -3.555 1.00 0.00 H new ATOM 0 HA ARG A 596 1.936 -3.185 -0.879 1.00 0.00 H new ATOM 0 HB2 ARG A 596 0.044 -3.945 -2.165 1.00 0.00 H new ATOM 0 HB3 ARG A 596 1.065 -4.473 -3.488 1.00 0.00 H new ATOM 0 HG2 ARG A 596 2.080 -6.023 -1.499 1.00 0.00 H new ATOM 0 HG3 ARG A 596 0.442 -5.830 -0.907 1.00 0.00 H new ATOM 0 HD2 ARG A 596 -0.508 -6.771 -2.890 1.00 0.00 H new ATOM 0 HD3 ARG A 596 0.990 -6.608 -3.785 1.00 0.00 H new ATOM 0 HE ARG A 596 1.729 -8.299 -1.754 1.00 0.00 H new ATOM 0 HH11 ARG A 596 -0.965 -8.277 -4.045 1.00 0.00 H new ATOM 0 HH12 ARG A 596 -1.107 -10.038 -4.068 1.00 0.00 H new ATOM 0 HH21 ARG A 596 1.533 -10.556 -1.791 1.00 0.00 H new ATOM 0 HH22 ARG A 596 0.299 -11.320 -2.799 1.00 0.00 H new ATOM 490 N CYS A 597 3.896 -4.710 -0.857 1.00 0.00 N ATOM 491 CA CYS A 597 5.162 -5.426 -0.783 1.00 0.00 C ATOM 492 C CYS A 597 5.027 -6.815 -1.402 1.00 0.00 C ATOM 493 O CYS A 597 3.984 -7.456 -1.286 1.00 0.00 O ATOM 494 CB CYS A 597 5.620 -5.543 0.672 1.00 0.00 C ATOM 495 SG CYS A 597 7.189 -6.415 0.886 1.00 0.00 S ATOM 0 H CYS A 597 3.381 -4.672 0.023 1.00 0.00 H new ATOM 0 HA CYS A 597 5.909 -4.865 -1.344 1.00 0.00 H new ATOM 0 HB2 CYS A 597 5.713 -4.542 1.094 1.00 0.00 H new ATOM 0 HB3 CYS A 597 4.849 -6.060 1.244 1.00 0.00 H new ATOM 0 HG CYS A 597 8.139 -5.751 0.297 1.00 0.00 H new ATOM 500 N THR A 598 6.086 -7.273 -2.061 1.00 0.00 N ATOM 501 CA THR A 598 6.080 -8.585 -2.696 1.00 0.00 C ATOM 502 C THR A 598 6.775 -9.615 -1.814 1.00 0.00 C ATOM 503 O THR A 598 7.378 -10.568 -2.308 1.00 0.00 O ATOM 504 CB THR A 598 6.768 -8.520 -4.061 1.00 0.00 C ATOM 505 OG1 THR A 598 8.169 -8.366 -3.909 1.00 0.00 O ATOM 506 CG2 THR A 598 6.274 -7.383 -4.927 1.00 0.00 C ATOM 0 H THR A 598 6.958 -6.755 -2.169 1.00 0.00 H new ATOM 0 HA THR A 598 5.043 -8.889 -2.835 1.00 0.00 H new ATOM 0 HB THR A 598 6.524 -9.462 -4.552 1.00 0.00 H new ATOM 0 HG1 THR A 598 8.592 -8.328 -4.792 1.00 0.00 H new ATOM 0 HG21 THR A 598 6.803 -7.395 -5.880 1.00 0.00 H new ATOM 0 HG22 THR A 598 5.205 -7.499 -5.104 1.00 0.00 H new ATOM 0 HG23 THR A 598 6.458 -6.435 -4.422 1.00 0.00 H new ATOM 514 N GLU A 599 6.689 -9.414 -0.504 1.00 0.00 N ATOM 515 CA GLU A 599 7.314 -10.322 0.452 1.00 0.00 C ATOM 516 C GLU A 599 6.423 -10.536 1.673 1.00 0.00 C ATOM 517 O GLU A 599 6.314 -11.651 2.182 1.00 0.00 O ATOM 518 CB GLU A 599 8.675 -9.777 0.894 1.00 0.00 C ATOM 519 CG GLU A 599 9.424 -9.036 -0.203 1.00 0.00 C ATOM 520 CD GLU A 599 10.928 -9.095 -0.024 1.00 0.00 C ATOM 521 OE1 GLU A 599 11.519 -10.160 -0.302 1.00 0.00 O ATOM 522 OE2 GLU A 599 11.516 -8.075 0.394 1.00 0.00 O ATOM 0 H GLU A 599 6.193 -8.631 -0.079 1.00 0.00 H new ATOM 0 HA GLU A 599 7.455 -11.282 -0.044 1.00 0.00 H new ATOM 0 HB2 GLU A 599 8.530 -9.105 1.740 1.00 0.00 H new ATOM 0 HB3 GLU A 599 9.291 -10.605 1.246 1.00 0.00 H new ATOM 0 HG2 GLU A 599 9.160 -9.463 -1.170 1.00 0.00 H new ATOM 0 HG3 GLU A 599 9.104 -7.994 -0.216 1.00 0.00 H new ATOM 529 N CYS A 600 5.791 -9.464 2.141 1.00 0.00 N ATOM 530 CA CYS A 600 4.916 -9.544 3.305 1.00 0.00 C ATOM 531 C CYS A 600 3.454 -9.374 2.905 1.00 0.00 C ATOM 532 O CYS A 600 2.550 -9.732 3.661 1.00 0.00 O ATOM 533 CB CYS A 600 5.301 -8.478 4.332 1.00 0.00 C ATOM 534 SG CYS A 600 7.080 -8.341 4.624 1.00 0.00 S ATOM 0 H CYS A 600 5.868 -8.532 1.733 1.00 0.00 H new ATOM 0 HA CYS A 600 5.038 -10.532 3.750 1.00 0.00 H new ATOM 0 HB2 CYS A 600 4.924 -7.512 3.996 1.00 0.00 H new ATOM 0 HB3 CYS A 600 4.805 -8.703 5.276 1.00 0.00 H new ATOM 0 HG CYS A 600 7.305 -7.412 5.505 1.00 0.00 H new ATOM 539 N GLY A 601 3.225 -8.821 1.718 1.00 0.00 N ATOM 540 CA GLY A 601 1.867 -8.613 1.250 1.00 0.00 C ATOM 541 C GLY A 601 1.282 -7.294 1.722 1.00 0.00 C ATOM 542 O GLY A 601 0.177 -6.923 1.323 1.00 0.00 O ATOM 0 H GLY A 601 3.953 -8.514 1.073 1.00 0.00 H new ATOM 0 HA2 GLY A 601 1.854 -8.643 0.160 1.00 0.00 H new ATOM 0 HA3 GLY A 601 1.237 -9.431 1.599 1.00 0.00 H new ATOM 546 N VAL A 602 2.020 -6.583 2.571 1.00 0.00 N ATOM 547 CA VAL A 602 1.562 -5.299 3.092 1.00 0.00 C ATOM 548 C VAL A 602 1.201 -4.345 1.959 1.00 0.00 C ATOM 549 O VAL A 602 1.864 -4.323 0.924 1.00 0.00 O ATOM 550 CB VAL A 602 2.633 -4.640 3.986 1.00 0.00 C ATOM 551 CG1 VAL A 602 3.879 -4.292 3.179 1.00 0.00 C ATOM 552 CG2 VAL A 602 2.068 -3.403 4.666 1.00 0.00 C ATOM 0 H VAL A 602 2.936 -6.874 2.912 1.00 0.00 H new ATOM 0 HA VAL A 602 0.674 -5.498 3.692 1.00 0.00 H new ATOM 0 HB VAL A 602 2.922 -5.355 4.756 1.00 0.00 H new ATOM 0 HG11 VAL A 602 4.618 -3.829 3.833 1.00 0.00 H new ATOM 0 HG12 VAL A 602 4.297 -5.200 2.745 1.00 0.00 H new ATOM 0 HG13 VAL A 602 3.614 -3.598 2.382 1.00 0.00 H new ATOM 0 HG21 VAL A 602 2.836 -2.950 5.293 1.00 0.00 H new ATOM 0 HG22 VAL A 602 1.747 -2.686 3.910 1.00 0.00 H new ATOM 0 HG23 VAL A 602 1.215 -3.685 5.283 1.00 0.00 H new ATOM 562 N LYS A 603 0.150 -3.557 2.161 1.00 0.00 N ATOM 563 CA LYS A 603 -0.288 -2.600 1.150 1.00 0.00 C ATOM 564 C LYS A 603 -0.376 -1.196 1.736 1.00 0.00 C ATOM 565 O LYS A 603 -0.800 -1.012 2.876 1.00 0.00 O ATOM 566 CB LYS A 603 -1.646 -3.005 0.576 1.00 0.00 C ATOM 567 CG LYS A 603 -1.799 -4.502 0.373 1.00 0.00 C ATOM 568 CD LYS A 603 -2.187 -4.839 -1.056 1.00 0.00 C ATOM 569 CE LYS A 603 -3.322 -5.848 -1.103 1.00 0.00 C ATOM 570 NZ LYS A 603 -2.883 -7.199 -0.657 1.00 0.00 N ATOM 0 H LYS A 603 -0.413 -3.561 3.012 1.00 0.00 H new ATOM 0 HA LYS A 603 0.450 -2.601 0.348 1.00 0.00 H new ATOM 0 HB2 LYS A 603 -2.432 -2.655 1.245 1.00 0.00 H new ATOM 0 HB3 LYS A 603 -1.792 -2.501 -0.379 1.00 0.00 H new ATOM 0 HG2 LYS A 603 -0.862 -5.001 0.623 1.00 0.00 H new ATOM 0 HG3 LYS A 603 -2.557 -4.886 1.056 1.00 0.00 H new ATOM 0 HD2 LYS A 603 -2.486 -3.929 -1.577 1.00 0.00 H new ATOM 0 HD3 LYS A 603 -1.321 -5.239 -1.584 1.00 0.00 H new ATOM 0 HE2 LYS A 603 -4.140 -5.504 -0.469 1.00 0.00 H new ATOM 0 HE3 LYS A 603 -3.711 -5.910 -2.119 1.00 0.00 H new ATOM 0 HZ1 LYS A 603 -3.686 -7.858 -0.704 1.00 0.00 H new ATOM 0 HZ2 LYS A 603 -2.120 -7.538 -1.277 1.00 0.00 H new ATOM 0 HZ3 LYS A 603 -2.536 -7.146 0.322 1.00 0.00 H new ATOM 584 N CYS A 604 0.032 -0.209 0.948 1.00 0.00 N ATOM 585 CA CYS A 604 0.004 1.183 1.388 1.00 0.00 C ATOM 586 C CYS A 604 -0.239 2.125 0.213 1.00 0.00 C ATOM 587 O CYS A 604 -0.334 1.692 -0.934 1.00 0.00 O ATOM 588 CB CYS A 604 1.314 1.552 2.091 1.00 0.00 C ATOM 589 SG CYS A 604 2.759 0.625 1.518 1.00 0.00 S ATOM 0 H CYS A 604 0.386 -0.345 0.001 1.00 0.00 H new ATOM 0 HA CYS A 604 -0.820 1.292 2.094 1.00 0.00 H new ATOM 0 HB2 CYS A 604 1.501 2.616 1.949 1.00 0.00 H new ATOM 0 HB3 CYS A 604 1.195 1.390 3.162 1.00 0.00 H new ATOM 0 HG CYS A 604 3.094 -0.255 2.415 1.00 0.00 H new ATOM 595 N HIS A 605 -0.326 3.418 0.509 1.00 0.00 N ATOM 596 CA HIS A 605 -0.542 4.426 -0.521 1.00 0.00 C ATOM 597 C HIS A 605 0.746 4.661 -1.308 1.00 0.00 C ATOM 598 O HIS A 605 1.795 4.110 -0.973 1.00 0.00 O ATOM 599 CB HIS A 605 -1.023 5.735 0.111 1.00 0.00 C ATOM 600 CG HIS A 605 -2.440 5.681 0.604 1.00 0.00 C ATOM 601 ND1 HIS A 605 -2.773 5.565 1.938 1.00 0.00 N ATOM 602 CD2 HIS A 605 -3.615 5.731 -0.069 1.00 0.00 C ATOM 603 CE1 HIS A 605 -4.087 5.545 2.065 1.00 0.00 C ATOM 604 NE2 HIS A 605 -4.623 5.646 0.863 1.00 0.00 N ATOM 0 H HIS A 605 -0.250 3.792 1.455 1.00 0.00 H new ATOM 0 HA HIS A 605 -1.310 4.067 -1.206 1.00 0.00 H new ATOM 0 HB2 HIS A 605 -0.367 5.989 0.944 1.00 0.00 H new ATOM 0 HB3 HIS A 605 -0.933 6.537 -0.622 1.00 0.00 H new ATOM 0 HD1 HIS A 605 -2.106 5.504 2.708 1.00 0.00 H new ATOM 0 HD2 HIS A 605 -3.737 5.821 -1.138 1.00 0.00 H new ATOM 0 HE1 HIS A 605 -4.631 5.460 2.994 1.00 0.00 H new ATOM 612 N GLU A 606 0.663 5.473 -2.355 1.00 0.00 N ATOM 613 CA GLU A 606 1.827 5.769 -3.186 1.00 0.00 C ATOM 614 C GLU A 606 2.891 6.530 -2.397 1.00 0.00 C ATOM 615 O GLU A 606 4.086 6.371 -2.638 1.00 0.00 O ATOM 616 CB GLU A 606 1.408 6.577 -4.417 1.00 0.00 C ATOM 617 CG GLU A 606 2.006 6.061 -5.716 1.00 0.00 C ATOM 618 CD GLU A 606 2.954 7.054 -6.358 1.00 0.00 C ATOM 619 OE1 GLU A 606 3.713 7.715 -5.619 1.00 0.00 O ATOM 620 OE2 GLU A 606 2.937 7.172 -7.602 1.00 0.00 O ATOM 0 H GLU A 606 -0.196 5.938 -2.650 1.00 0.00 H new ATOM 0 HA GLU A 606 2.258 4.821 -3.510 1.00 0.00 H new ATOM 0 HB2 GLU A 606 0.321 6.564 -4.497 1.00 0.00 H new ATOM 0 HB3 GLU A 606 1.705 7.616 -4.278 1.00 0.00 H new ATOM 0 HG2 GLU A 606 2.538 5.130 -5.522 1.00 0.00 H new ATOM 0 HG3 GLU A 606 1.202 5.829 -6.414 1.00 0.00 H new ATOM 627 N LYS A 607 2.449 7.361 -1.459 1.00 0.00 N ATOM 628 CA LYS A 607 3.368 8.146 -0.640 1.00 0.00 C ATOM 629 C LYS A 607 3.748 7.394 0.633 1.00 0.00 C ATOM 630 O LYS A 607 4.913 7.370 1.033 1.00 0.00 O ATOM 631 CB LYS A 607 2.741 9.494 -0.281 1.00 0.00 C ATOM 632 CG LYS A 607 3.652 10.390 0.541 1.00 0.00 C ATOM 633 CD LYS A 607 3.179 11.834 0.524 1.00 0.00 C ATOM 634 CE LYS A 607 3.697 12.604 1.728 1.00 0.00 C ATOM 635 NZ LYS A 607 3.005 12.201 2.984 1.00 0.00 N ATOM 0 H LYS A 607 1.462 7.509 -1.247 1.00 0.00 H new ATOM 0 HA LYS A 607 4.274 8.317 -1.222 1.00 0.00 H new ATOM 0 HB2 LYS A 607 2.467 10.014 -1.199 1.00 0.00 H new ATOM 0 HB3 LYS A 607 1.819 9.320 0.274 1.00 0.00 H new ATOM 0 HG2 LYS A 607 3.686 10.030 1.569 1.00 0.00 H new ATOM 0 HG3 LYS A 607 4.668 10.334 0.150 1.00 0.00 H new ATOM 0 HD2 LYS A 607 3.518 12.318 -0.392 1.00 0.00 H new ATOM 0 HD3 LYS A 607 2.089 11.861 0.515 1.00 0.00 H new ATOM 0 HE2 LYS A 607 4.769 12.435 1.834 1.00 0.00 H new ATOM 0 HE3 LYS A 607 3.558 13.672 1.563 1.00 0.00 H new ATOM 0 HZ1 LYS A 607 2.393 12.977 3.307 1.00 0.00 H new ATOM 0 HZ2 LYS A 607 2.427 11.355 2.806 1.00 0.00 H new ATOM 0 HZ3 LYS A 607 3.712 11.989 3.717 1.00 0.00 H new ATOM 649 N CYS A 608 2.752 6.789 1.271 1.00 0.00 N ATOM 650 CA CYS A 608 2.974 6.044 2.505 1.00 0.00 C ATOM 651 C CYS A 608 3.947 4.888 2.291 1.00 0.00 C ATOM 652 O CYS A 608 4.604 4.441 3.230 1.00 0.00 O ATOM 653 CB CYS A 608 1.647 5.521 3.051 1.00 0.00 C ATOM 654 SG CYS A 608 0.642 6.786 3.861 1.00 0.00 S ATOM 0 H CYS A 608 1.783 6.800 0.954 1.00 0.00 H new ATOM 0 HA CYS A 608 3.417 6.725 3.232 1.00 0.00 H new ATOM 0 HB2 CYS A 608 1.075 5.085 2.232 1.00 0.00 H new ATOM 0 HB3 CYS A 608 1.848 4.720 3.762 1.00 0.00 H new ATOM 0 HG CYS A 608 1.027 6.922 5.095 1.00 0.00 H new ATOM 659 N GLN A 609 4.040 4.407 1.054 1.00 0.00 N ATOM 660 CA GLN A 609 4.943 3.305 0.738 1.00 0.00 C ATOM 661 C GLN A 609 6.377 3.657 1.121 1.00 0.00 C ATOM 662 O GLN A 609 7.178 2.779 1.443 1.00 0.00 O ATOM 663 CB GLN A 609 4.864 2.956 -0.748 1.00 0.00 C ATOM 664 CG GLN A 609 5.330 4.075 -1.664 1.00 0.00 C ATOM 665 CD GLN A 609 6.613 3.737 -2.397 1.00 0.00 C ATOM 666 OE1 GLN A 609 7.669 3.584 -1.785 1.00 0.00 O ATOM 667 NE2 GLN A 609 6.526 3.620 -3.716 1.00 0.00 N ATOM 0 H GLN A 609 3.506 4.760 0.260 1.00 0.00 H new ATOM 0 HA GLN A 609 4.633 2.435 1.317 1.00 0.00 H new ATOM 0 HB2 GLN A 609 5.469 2.069 -0.936 1.00 0.00 H new ATOM 0 HB3 GLN A 609 3.835 2.699 -0.998 1.00 0.00 H new ATOM 0 HG2 GLN A 609 4.548 4.293 -2.391 1.00 0.00 H new ATOM 0 HG3 GLN A 609 5.480 4.981 -1.077 1.00 0.00 H new ATOM 0 HE21 GLN A 609 5.629 3.755 -4.182 1.00 0.00 H new ATOM 0 HE22 GLN A 609 7.356 3.395 -4.264 1.00 0.00 H new ATOM 676 N ASP A 610 6.689 4.947 1.093 1.00 0.00 N ATOM 677 CA ASP A 610 8.021 5.421 1.449 1.00 0.00 C ATOM 678 C ASP A 610 8.090 5.748 2.936 1.00 0.00 C ATOM 679 O ASP A 610 9.139 5.609 3.567 1.00 0.00 O ATOM 680 CB ASP A 610 8.385 6.656 0.624 1.00 0.00 C ATOM 681 CG ASP A 610 9.878 6.919 0.606 1.00 0.00 C ATOM 682 OD1 ASP A 610 10.654 5.940 0.583 1.00 0.00 O ATOM 683 OD2 ASP A 610 10.272 8.104 0.614 1.00 0.00 O ATOM 0 H ASP A 610 6.037 5.685 0.827 1.00 0.00 H new ATOM 0 HA ASP A 610 8.737 4.629 1.231 1.00 0.00 H new ATOM 0 HB2 ASP A 610 8.030 6.525 -0.398 1.00 0.00 H new ATOM 0 HB3 ASP A 610 7.870 7.526 1.031 1.00 0.00 H new ATOM 688 N LEU A 611 6.963 6.185 3.491 1.00 0.00 N ATOM 689 CA LEU A 611 6.891 6.535 4.906 1.00 0.00 C ATOM 690 C LEU A 611 6.815 5.285 5.778 1.00 0.00 C ATOM 691 O LEU A 611 7.294 5.277 6.913 1.00 0.00 O ATOM 692 CB LEU A 611 5.677 7.427 5.171 1.00 0.00 C ATOM 693 CG LEU A 611 5.599 8.682 4.302 1.00 0.00 C ATOM 694 CD1 LEU A 611 4.155 9.002 3.949 1.00 0.00 C ATOM 695 CD2 LEU A 611 6.253 9.860 5.009 1.00 0.00 C ATOM 0 H LEU A 611 6.087 6.305 2.982 1.00 0.00 H new ATOM 0 HA LEU A 611 7.800 7.079 5.163 1.00 0.00 H new ATOM 0 HB2 LEU A 611 4.772 6.839 5.017 1.00 0.00 H new ATOM 0 HB3 LEU A 611 5.687 7.728 6.219 1.00 0.00 H new ATOM 0 HG LEU A 611 6.141 8.493 3.376 1.00 0.00 H new ATOM 0 HD11 LEU A 611 4.122 9.899 3.330 1.00 0.00 H new ATOM 0 HD12 LEU A 611 3.721 8.166 3.400 1.00 0.00 H new ATOM 0 HD13 LEU A 611 3.586 9.171 4.863 1.00 0.00 H new ATOM 0 HD21 LEU A 611 6.189 10.745 4.376 1.00 0.00 H new ATOM 0 HD22 LEU A 611 5.739 10.049 5.952 1.00 0.00 H new ATOM 0 HD23 LEU A 611 7.300 9.630 5.206 1.00 0.00 H new