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 597 CYS SG : rot 63:sc= 1.39 USER MOD Set 1.2: A 600 CYS SG : rot 180:sc= 0 USER MOD Set 2.1: A 595 MET CE :methyl -171:sc= -7.17! (180deg=-8.05!) USER MOD Set 2.2: A 609 GLN : amide:sc= -0.0032 K(o=-7.2,f=-9.5) USER MOD Set 3.1: A 580 CYS SG : rot -161:sc= -1.75 USER MOD Set 3.2: A 583 CYS SG : rot -109:sc= 0.557 USER MOD Set 3.3: A 605 HIS : no HE2:sc= -2.51! C(o=-2!,f=-3.6!) USER MOD Set 3.4: A 608 CYS SG : rot -87:sc= 1.72 USER MOD Set 4.1: A 578 THR OG1 : rot 61:sc= 0.691 USER MOD Set 4.2: A 603 LYS NZ :NH3+ -164:sc= -2.12! (180deg=-2.3!) USER MOD Set 5.1: A 575 THR OG1 : rot 180:sc=0.000588 USER MOD Set 5.2: A 576 THR OG1 : rot 180:sc= 0 USER MOD Set 6.1: A 568 ASN : amide:sc= 0.67 K(o=1.6,f=0.11) USER MOD Set 6.2: A 598 THR OG1 : rot 66:sc= 0.895 USER MOD Single : A 573 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=-0.29) USER MOD Single : A 604 CYS SG : rot 53:sc= -3.08 USER MOD Single : A 607 LYS NZ :NH3+ 173:sc= -0.545 (180deg=-0.601) USER MOD ----------------------------------------------------------------- ATOM 35 N ASN A 568 9.629 -4.862 -0.548 1.00 0.00 N ATOM 36 CA ASN A 568 9.596 -4.829 -2.004 1.00 0.00 C ATOM 37 C ASN A 568 8.266 -4.260 -2.484 1.00 0.00 C ATOM 38 O ASN A 568 7.466 -4.953 -3.112 1.00 0.00 O ATOM 39 CB ASN A 568 9.810 -6.232 -2.577 1.00 0.00 C ATOM 40 CG ASN A 568 10.654 -6.220 -3.836 1.00 0.00 C ATOM 41 OD1 ASN A 568 11.794 -5.756 -3.828 1.00 0.00 O ATOM 42 ND2 ASN A 568 10.097 -6.732 -4.928 1.00 0.00 N ATOM 0 HA ASN A 568 10.403 -4.186 -2.356 1.00 0.00 H new ATOM 0 HB2 ASN A 568 10.292 -6.858 -1.826 1.00 0.00 H new ATOM 0 HB3 ASN A 568 8.842 -6.683 -2.796 1.00 0.00 H new ATOM 0 HD21 ASN A 568 10.618 -6.751 -5.805 1.00 0.00 H new ATOM 0 HD22 ASN A 568 9.149 -7.106 -4.889 1.00 0.00 H new ATOM 49 N PHE A 569 8.035 -2.993 -2.165 1.00 0.00 N ATOM 50 CA PHE A 569 6.800 -2.320 -2.539 1.00 0.00 C ATOM 51 C PHE A 569 6.666 -2.192 -4.051 1.00 0.00 C ATOM 52 O PHE A 569 7.518 -1.605 -4.718 1.00 0.00 O ATOM 53 CB PHE A 569 6.742 -0.941 -1.885 1.00 0.00 C ATOM 54 CG PHE A 569 6.444 -0.998 -0.417 1.00 0.00 C ATOM 55 CD1 PHE A 569 5.365 -1.728 0.052 1.00 0.00 C ATOM 56 CD2 PHE A 569 7.240 -0.324 0.493 1.00 0.00 C ATOM 57 CE1 PHE A 569 5.084 -1.785 1.403 1.00 0.00 C ATOM 58 CE2 PHE A 569 6.965 -0.375 1.847 1.00 0.00 C ATOM 59 CZ PHE A 569 5.885 -1.107 2.302 1.00 0.00 C ATOM 0 H PHE A 569 8.691 -2.409 -1.646 1.00 0.00 H new ATOM 0 HA PHE A 569 5.966 -2.925 -2.184 1.00 0.00 H new ATOM 0 HB2 PHE A 569 7.694 -0.433 -2.037 1.00 0.00 H new ATOM 0 HB3 PHE A 569 5.979 -0.342 -2.382 1.00 0.00 H new ATOM 0 HD1 PHE A 569 4.736 -2.259 -0.647 1.00 0.00 H new ATOM 0 HD2 PHE A 569 8.086 0.248 0.141 1.00 0.00 H new ATOM 0 HE1 PHE A 569 4.240 -2.358 1.756 1.00 0.00 H new ATOM 0 HE2 PHE A 569 7.593 0.156 2.547 1.00 0.00 H new ATOM 0 HZ PHE A 569 5.667 -1.149 3.359 1.00 0.00 H new ATOM 69 N GLU A 570 5.579 -2.741 -4.581 1.00 0.00 N ATOM 70 CA GLU A 570 5.308 -2.690 -6.011 1.00 0.00 C ATOM 71 C GLU A 570 3.961 -2.027 -6.271 1.00 0.00 C ATOM 72 O GLU A 570 3.057 -2.094 -5.437 1.00 0.00 O ATOM 73 CB GLU A 570 5.326 -4.100 -6.609 1.00 0.00 C ATOM 74 CG GLU A 570 4.184 -4.981 -6.127 1.00 0.00 C ATOM 75 CD GLU A 570 3.087 -5.132 -7.162 1.00 0.00 C ATOM 76 OE1 GLU A 570 3.219 -6.005 -8.045 1.00 0.00 O ATOM 77 OE2 GLU A 570 2.094 -4.378 -7.089 1.00 0.00 O ATOM 0 H GLU A 570 4.868 -3.229 -4.037 1.00 0.00 H new ATOM 0 HA GLU A 570 6.088 -2.098 -6.490 1.00 0.00 H new ATOM 0 HB2 GLU A 570 5.282 -4.025 -7.696 1.00 0.00 H new ATOM 0 HB3 GLU A 570 6.273 -4.579 -6.360 1.00 0.00 H new ATOM 0 HG2 GLU A 570 4.574 -5.966 -5.870 1.00 0.00 H new ATOM 0 HG3 GLU A 570 3.763 -4.557 -5.216 1.00 0.00 H new ATOM 84 N VAL A 571 3.830 -1.383 -7.424 1.00 0.00 N ATOM 85 CA VAL A 571 2.589 -0.706 -7.777 1.00 0.00 C ATOM 86 C VAL A 571 1.432 -1.692 -7.880 1.00 0.00 C ATOM 87 O VAL A 571 1.328 -2.448 -8.846 1.00 0.00 O ATOM 88 CB VAL A 571 2.721 0.054 -9.109 1.00 0.00 C ATOM 89 CG1 VAL A 571 1.492 0.917 -9.355 1.00 0.00 C ATOM 90 CG2 VAL A 571 3.985 0.900 -9.119 1.00 0.00 C ATOM 0 H VAL A 571 4.565 -1.315 -8.128 1.00 0.00 H new ATOM 0 HA VAL A 571 2.383 0.008 -6.979 1.00 0.00 H new ATOM 0 HB VAL A 571 2.793 -0.675 -9.916 1.00 0.00 H new ATOM 0 HG11 VAL A 571 1.603 1.447 -10.301 1.00 0.00 H new ATOM 0 HG12 VAL A 571 0.605 0.284 -9.395 1.00 0.00 H new ATOM 0 HG13 VAL A 571 1.386 1.639 -8.545 1.00 0.00 H new ATOM 0 HG21 VAL A 571 4.061 1.430 -10.069 1.00 0.00 H new ATOM 0 HG22 VAL A 571 3.946 1.622 -8.303 1.00 0.00 H new ATOM 0 HG23 VAL A 571 4.855 0.256 -8.992 1.00 0.00 H new ATOM 100 N TRP A 572 0.560 -1.672 -6.877 1.00 0.00 N ATOM 101 CA TRP A 572 -0.598 -2.557 -6.848 1.00 0.00 C ATOM 102 C TRP A 572 -1.884 -1.742 -6.725 1.00 0.00 C ATOM 103 O TRP A 572 -1.983 -0.845 -5.888 1.00 0.00 O ATOM 104 CB TRP A 572 -0.477 -3.554 -5.685 1.00 0.00 C ATOM 105 CG TRP A 572 -1.790 -3.913 -5.051 1.00 0.00 C ATOM 106 CD1 TRP A 572 -2.597 -4.965 -5.372 1.00 0.00 C ATOM 107 CD2 TRP A 572 -2.448 -3.211 -3.990 1.00 0.00 C ATOM 108 NE1 TRP A 572 -3.718 -4.961 -4.574 1.00 0.00 N ATOM 109 CE2 TRP A 572 -3.649 -3.893 -3.718 1.00 0.00 C ATOM 110 CE3 TRP A 572 -2.137 -2.071 -3.243 1.00 0.00 C ATOM 111 CZ2 TRP A 572 -4.538 -3.470 -2.731 1.00 0.00 C ATOM 112 CZ3 TRP A 572 -3.020 -1.655 -2.265 1.00 0.00 C ATOM 113 CH2 TRP A 572 -4.207 -2.354 -2.018 1.00 0.00 C ATOM 0 H TRP A 572 0.634 -1.051 -6.072 1.00 0.00 H new ATOM 0 HA TRP A 572 -0.634 -3.119 -7.781 1.00 0.00 H new ATOM 0 HB2 TRP A 572 0.001 -4.464 -6.048 1.00 0.00 H new ATOM 0 HB3 TRP A 572 0.179 -3.131 -4.924 1.00 0.00 H new ATOM 0 HD1 TRP A 572 -2.387 -5.694 -6.140 1.00 0.00 H new ATOM 0 HE1 TRP A 572 -4.477 -5.642 -4.613 1.00 0.00 H new ATOM 0 HE3 TRP A 572 -1.223 -1.525 -3.427 1.00 0.00 H new ATOM 0 HZ2 TRP A 572 -5.455 -4.006 -2.537 1.00 0.00 H new ATOM 0 HZ3 TRP A 572 -2.790 -0.776 -1.681 1.00 0.00 H new ATOM 0 HH2 TRP A 572 -4.876 -2.003 -1.246 1.00 0.00 H new ATOM 124 N THR A 573 -2.867 -2.060 -7.560 1.00 0.00 N ATOM 125 CA THR A 573 -4.140 -1.354 -7.531 1.00 0.00 C ATOM 126 C THR A 573 -5.153 -2.094 -6.667 1.00 0.00 C ATOM 127 O THR A 573 -5.469 -3.257 -6.916 1.00 0.00 O ATOM 128 CB THR A 573 -4.690 -1.177 -8.947 1.00 0.00 C ATOM 129 OG1 THR A 573 -3.670 -0.756 -9.833 1.00 0.00 O ATOM 130 CG2 THR A 573 -5.814 -0.166 -9.026 1.00 0.00 C ATOM 0 H THR A 573 -2.807 -2.798 -8.261 1.00 0.00 H new ATOM 0 HA THR A 573 -3.967 -0.370 -7.095 1.00 0.00 H new ATOM 0 HB THR A 573 -5.079 -2.155 -9.232 1.00 0.00 H new ATOM 0 HG1 THR A 573 -4.042 -0.650 -10.733 1.00 0.00 H new ATOM 0 HG21 THR A 573 -6.160 -0.087 -10.056 1.00 0.00 H new ATOM 0 HG22 THR A 573 -6.638 -0.488 -8.390 1.00 0.00 H new ATOM 0 HG23 THR A 573 -5.454 0.806 -8.688 1.00 0.00 H new ATOM 138 N ALA A 574 -5.659 -1.408 -5.648 1.00 0.00 N ATOM 139 CA ALA A 574 -6.636 -1.995 -4.742 1.00 0.00 C ATOM 140 C ALA A 574 -7.949 -2.282 -5.461 1.00 0.00 C ATOM 141 O ALA A 574 -8.688 -1.364 -5.812 1.00 0.00 O ATOM 142 CB ALA A 574 -6.877 -1.073 -3.554 1.00 0.00 C ATOM 0 H ALA A 574 -5.408 -0.444 -5.430 1.00 0.00 H new ATOM 0 HA ALA A 574 -6.234 -2.941 -4.380 1.00 0.00 H new ATOM 0 HB1 ALA A 574 -7.610 -1.525 -2.885 1.00 0.00 H new ATOM 0 HB2 ALA A 574 -5.941 -0.920 -3.017 1.00 0.00 H new ATOM 0 HB3 ALA A 574 -7.253 -0.113 -3.909 1.00 0.00 H new ATOM 148 N THR A 575 -8.242 -3.560 -5.670 1.00 0.00 N ATOM 149 CA THR A 575 -9.478 -3.953 -6.334 1.00 0.00 C ATOM 150 C THR A 575 -10.671 -3.653 -5.432 1.00 0.00 C ATOM 151 O THR A 575 -11.779 -3.399 -5.907 1.00 0.00 O ATOM 152 CB THR A 575 -9.441 -5.438 -6.694 1.00 0.00 C ATOM 153 OG1 THR A 575 -9.105 -6.221 -5.562 1.00 0.00 O ATOM 154 CG2 THR A 575 -8.448 -5.761 -7.788 1.00 0.00 C ATOM 0 H THR A 575 -7.644 -4.338 -5.391 1.00 0.00 H new ATOM 0 HA THR A 575 -9.581 -3.380 -7.255 1.00 0.00 H new ATOM 0 HB THR A 575 -10.443 -5.675 -7.052 1.00 0.00 H new ATOM 0 HG1 THR A 575 -9.088 -7.168 -5.813 1.00 0.00 H new ATOM 0 HG21 THR A 575 -8.471 -6.831 -7.996 1.00 0.00 H new ATOM 0 HG22 THR A 575 -8.710 -5.210 -8.691 1.00 0.00 H new ATOM 0 HG23 THR A 575 -7.446 -5.475 -7.466 1.00 0.00 H new ATOM 162 N THR A 576 -10.425 -3.672 -4.126 1.00 0.00 N ATOM 163 CA THR A 576 -11.454 -3.391 -3.136 1.00 0.00 C ATOM 164 C THR A 576 -10.897 -2.466 -2.058 1.00 0.00 C ATOM 165 O THR A 576 -9.681 -2.335 -1.916 1.00 0.00 O ATOM 166 CB THR A 576 -11.956 -4.691 -2.507 1.00 0.00 C ATOM 167 OG1 THR A 576 -10.883 -5.590 -2.289 1.00 0.00 O ATOM 168 CG2 THR A 576 -12.987 -5.406 -3.353 1.00 0.00 C ATOM 0 H THR A 576 -9.510 -3.882 -3.727 1.00 0.00 H new ATOM 0 HA THR A 576 -12.292 -2.899 -3.629 1.00 0.00 H new ATOM 0 HB THR A 576 -12.422 -4.395 -1.567 1.00 0.00 H new ATOM 0 HG1 THR A 576 -11.224 -6.415 -1.885 1.00 0.00 H new ATOM 0 HG21 THR A 576 -13.301 -6.320 -2.849 1.00 0.00 H new ATOM 0 HG22 THR A 576 -13.851 -4.757 -3.499 1.00 0.00 H new ATOM 0 HG23 THR A 576 -12.553 -5.656 -4.321 1.00 0.00 H new ATOM 176 N PRO A 577 -11.770 -1.809 -1.276 1.00 0.00 N ATOM 177 CA PRO A 577 -11.341 -0.899 -0.212 1.00 0.00 C ATOM 178 C PRO A 577 -10.254 -1.515 0.665 1.00 0.00 C ATOM 179 O PRO A 577 -10.509 -2.454 1.419 1.00 0.00 O ATOM 180 CB PRO A 577 -12.618 -0.653 0.605 1.00 0.00 C ATOM 181 CG PRO A 577 -13.646 -1.592 0.056 1.00 0.00 C ATOM 182 CD PRO A 577 -13.231 -1.894 -1.355 1.00 0.00 C ATOM 0 HA PRO A 577 -10.905 0.016 -0.614 1.00 0.00 H new ATOM 0 HB2 PRO A 577 -12.445 -0.840 1.665 1.00 0.00 H new ATOM 0 HB3 PRO A 577 -12.947 0.382 0.513 1.00 0.00 H new ATOM 0 HG2 PRO A 577 -13.696 -2.504 0.650 1.00 0.00 H new ATOM 0 HG3 PRO A 577 -14.638 -1.141 0.081 1.00 0.00 H new ATOM 0 HD2 PRO A 577 -13.564 -2.881 -1.674 1.00 0.00 H new ATOM 0 HD3 PRO A 577 -13.643 -1.174 -2.063 1.00 0.00 H new ATOM 190 N THR A 578 -9.041 -0.983 0.556 1.00 0.00 N ATOM 191 CA THR A 578 -7.914 -1.485 1.337 1.00 0.00 C ATOM 192 C THR A 578 -7.257 -0.364 2.139 1.00 0.00 C ATOM 193 O THR A 578 -6.959 0.705 1.605 1.00 0.00 O ATOM 194 CB THR A 578 -6.885 -2.159 0.423 1.00 0.00 C ATOM 195 OG1 THR A 578 -7.465 -3.261 -0.254 1.00 0.00 O ATOM 196 CG2 THR A 578 -5.668 -2.670 1.165 1.00 0.00 C ATOM 0 H THR A 578 -8.813 -0.206 -0.064 1.00 0.00 H new ATOM 0 HA THR A 578 -8.297 -2.225 2.040 1.00 0.00 H new ATOM 0 HB THR A 578 -6.567 -1.385 -0.275 1.00 0.00 H new ATOM 0 HG1 THR A 578 -8.209 -2.949 -0.810 1.00 0.00 H new ATOM 0 HG21 THR A 578 -4.980 -3.135 0.459 1.00 0.00 H new ATOM 0 HG22 THR A 578 -5.169 -1.838 1.663 1.00 0.00 H new ATOM 0 HG23 THR A 578 -5.977 -3.405 1.908 1.00 0.00 H new ATOM 204 N TYR A 579 -7.036 -0.617 3.427 1.00 0.00 N ATOM 205 CA TYR A 579 -6.416 0.364 4.314 1.00 0.00 C ATOM 206 C TYR A 579 -4.896 0.356 4.163 1.00 0.00 C ATOM 207 O TYR A 579 -4.309 -0.642 3.747 1.00 0.00 O ATOM 208 CB TYR A 579 -6.794 0.067 5.767 1.00 0.00 C ATOM 209 CG TYR A 579 -8.285 0.079 6.014 1.00 0.00 C ATOM 210 CD1 TYR A 579 -9.066 1.141 5.580 1.00 0.00 C ATOM 211 CD2 TYR A 579 -8.912 -0.972 6.671 1.00 0.00 C ATOM 212 CE1 TYR A 579 -10.429 1.160 5.795 1.00 0.00 C ATOM 213 CE2 TYR A 579 -10.276 -0.962 6.890 1.00 0.00 C ATOM 214 CZ TYR A 579 -11.031 0.106 6.450 1.00 0.00 C ATOM 215 OH TYR A 579 -12.390 0.119 6.665 1.00 0.00 O ATOM 0 H TYR A 579 -7.278 -1.498 3.881 1.00 0.00 H new ATOM 0 HA TYR A 579 -6.783 1.352 4.038 1.00 0.00 H new ATOM 0 HB2 TYR A 579 -6.395 -0.908 6.046 1.00 0.00 H new ATOM 0 HB3 TYR A 579 -6.320 0.803 6.416 1.00 0.00 H new ATOM 0 HD1 TYR A 579 -8.599 1.967 5.065 1.00 0.00 H new ATOM 0 HD2 TYR A 579 -8.324 -1.810 7.016 1.00 0.00 H new ATOM 0 HE1 TYR A 579 -11.021 1.996 5.452 1.00 0.00 H new ATOM 0 HE2 TYR A 579 -10.749 -1.786 7.403 1.00 0.00 H new ATOM 0 HH TYR A 579 -12.654 -0.698 7.138 1.00 0.00 H new ATOM 225 N CYS A 580 -4.267 1.474 4.509 1.00 0.00 N ATOM 226 CA CYS A 580 -2.816 1.601 4.417 1.00 0.00 C ATOM 227 C CYS A 580 -2.146 1.091 5.689 1.00 0.00 C ATOM 228 O CYS A 580 -2.429 1.567 6.784 1.00 0.00 O ATOM 229 CB CYS A 580 -2.430 3.062 4.171 1.00 0.00 C ATOM 230 SG CYS A 580 -0.658 3.333 3.943 1.00 0.00 S ATOM 0 H CYS A 580 -4.740 2.308 4.857 1.00 0.00 H new ATOM 0 HA CYS A 580 -2.471 0.995 3.579 1.00 0.00 H new ATOM 0 HB2 CYS A 580 -2.958 3.421 3.287 1.00 0.00 H new ATOM 0 HB3 CYS A 580 -2.772 3.663 5.013 1.00 0.00 H new ATOM 0 HG CYS A 580 -0.382 4.588 4.141 1.00 0.00 H new ATOM 235 N TYR A 581 -1.255 0.119 5.536 1.00 0.00 N ATOM 236 CA TYR A 581 -0.543 -0.452 6.673 1.00 0.00 C ATOM 237 C TYR A 581 0.313 0.600 7.380 1.00 0.00 C ATOM 238 O TYR A 581 0.783 0.382 8.496 1.00 0.00 O ATOM 239 CB TYR A 581 0.338 -1.614 6.211 1.00 0.00 C ATOM 240 CG TYR A 581 0.218 -2.845 7.077 1.00 0.00 C ATOM 241 CD1 TYR A 581 -0.917 -3.643 7.027 1.00 0.00 C ATOM 242 CD2 TYR A 581 1.239 -3.208 7.946 1.00 0.00 C ATOM 243 CE1 TYR A 581 -1.031 -4.770 7.818 1.00 0.00 C ATOM 244 CE2 TYR A 581 1.133 -4.333 8.741 1.00 0.00 C ATOM 245 CZ TYR A 581 -0.004 -5.111 8.674 1.00 0.00 C ATOM 246 OH TYR A 581 -0.114 -6.231 9.463 1.00 0.00 O ATOM 0 H TYR A 581 -1.008 -0.291 4.635 1.00 0.00 H new ATOM 0 HA TYR A 581 -1.285 -0.818 7.383 1.00 0.00 H new ATOM 0 HB2 TYR A 581 0.074 -1.874 5.186 1.00 0.00 H new ATOM 0 HB3 TYR A 581 1.378 -1.288 6.199 1.00 0.00 H new ATOM 0 HD1 TYR A 581 -1.724 -3.379 6.359 1.00 0.00 H new ATOM 0 HD2 TYR A 581 2.130 -2.601 8.001 1.00 0.00 H new ATOM 0 HE1 TYR A 581 -1.920 -5.381 7.767 1.00 0.00 H new ATOM 0 HE2 TYR A 581 1.936 -4.602 9.411 1.00 0.00 H new ATOM 0 HH TYR A 581 0.696 -6.329 10.006 1.00 0.00 H new ATOM 256 N GLU A 582 0.524 1.735 6.718 1.00 0.00 N ATOM 257 CA GLU A 582 1.336 2.811 7.279 1.00 0.00 C ATOM 258 C GLU A 582 0.504 3.767 8.135 1.00 0.00 C ATOM 259 O GLU A 582 0.806 3.977 9.310 1.00 0.00 O ATOM 260 CB GLU A 582 2.023 3.592 6.155 1.00 0.00 C ATOM 261 CG GLU A 582 3.078 4.573 6.646 1.00 0.00 C ATOM 262 CD GLU A 582 2.473 5.821 7.261 1.00 0.00 C ATOM 263 OE1 GLU A 582 1.978 6.678 6.499 1.00 0.00 O ATOM 264 OE2 GLU A 582 2.496 5.942 8.504 1.00 0.00 O ATOM 0 H GLU A 582 0.144 1.933 5.792 1.00 0.00 H new ATOM 0 HA GLU A 582 2.087 2.352 7.922 1.00 0.00 H new ATOM 0 HB2 GLU A 582 2.488 2.887 5.467 1.00 0.00 H new ATOM 0 HB3 GLU A 582 1.268 4.138 5.590 1.00 0.00 H new ATOM 0 HG2 GLU A 582 3.712 4.080 7.383 1.00 0.00 H new ATOM 0 HG3 GLU A 582 3.720 4.858 5.812 1.00 0.00 H new ATOM 271 N CYS A 583 -0.528 4.360 7.541 1.00 0.00 N ATOM 272 CA CYS A 583 -1.377 5.310 8.259 1.00 0.00 C ATOM 273 C CYS A 583 -2.797 4.778 8.456 1.00 0.00 C ATOM 274 O CYS A 583 -3.703 5.535 8.804 1.00 0.00 O ATOM 275 CB CYS A 583 -1.428 6.639 7.505 1.00 0.00 C ATOM 276 SG CYS A 583 -2.155 6.520 5.852 1.00 0.00 S ATOM 0 H CYS A 583 -0.797 4.202 6.570 1.00 0.00 H new ATOM 0 HA CYS A 583 -0.937 5.458 9.245 1.00 0.00 H new ATOM 0 HB2 CYS A 583 -2.001 7.356 8.092 1.00 0.00 H new ATOM 0 HB3 CYS A 583 -0.416 7.035 7.418 1.00 0.00 H new ATOM 0 HG CYS A 583 -1.223 6.664 4.957 1.00 0.00 H new ATOM 281 N GLU A 584 -2.989 3.480 8.236 1.00 0.00 N ATOM 282 CA GLU A 584 -4.306 2.863 8.393 1.00 0.00 C ATOM 283 C GLU A 584 -5.390 3.693 7.710 1.00 0.00 C ATOM 284 O GLU A 584 -6.430 3.985 8.303 1.00 0.00 O ATOM 285 CB GLU A 584 -4.636 2.695 9.878 1.00 0.00 C ATOM 286 CG GLU A 584 -3.539 2.002 10.670 1.00 0.00 C ATOM 287 CD GLU A 584 -3.913 0.591 11.075 1.00 0.00 C ATOM 288 OE1 GLU A 584 -4.998 0.411 11.668 1.00 0.00 O ATOM 289 OE2 GLU A 584 -3.122 -0.335 10.800 1.00 0.00 O ATOM 0 H GLU A 584 -2.252 2.835 7.949 1.00 0.00 H new ATOM 0 HA GLU A 584 -4.277 1.883 7.917 1.00 0.00 H new ATOM 0 HB2 GLU A 584 -4.822 3.677 10.314 1.00 0.00 H new ATOM 0 HB3 GLU A 584 -5.559 2.123 9.974 1.00 0.00 H new ATOM 0 HG2 GLU A 584 -2.627 1.975 10.073 1.00 0.00 H new ATOM 0 HG3 GLU A 584 -3.318 2.586 11.564 1.00 0.00 H new ATOM 296 N GLY A 585 -5.139 4.077 6.463 1.00 0.00 N ATOM 297 CA GLY A 585 -6.100 4.875 5.726 1.00 0.00 C ATOM 298 C GLY A 585 -6.557 4.213 4.441 1.00 0.00 C ATOM 299 O GLY A 585 -5.744 3.876 3.581 1.00 0.00 O ATOM 0 H GLY A 585 -4.287 3.850 5.950 1.00 0.00 H new ATOM 0 HA2 GLY A 585 -6.967 5.066 6.358 1.00 0.00 H new ATOM 0 HA3 GLY A 585 -5.657 5.843 5.492 1.00 0.00 H new ATOM 303 N LEU A 586 -7.868 4.034 4.313 1.00 0.00 N ATOM 304 CA LEU A 586 -8.459 3.415 3.130 1.00 0.00 C ATOM 305 C LEU A 586 -7.872 3.995 1.846 1.00 0.00 C ATOM 306 O LEU A 586 -7.737 5.211 1.706 1.00 0.00 O ATOM 307 CB LEU A 586 -9.974 3.616 3.147 1.00 0.00 C ATOM 308 CG LEU A 586 -10.737 2.843 2.074 1.00 0.00 C ATOM 309 CD1 LEU A 586 -10.873 1.380 2.462 1.00 0.00 C ATOM 310 CD2 LEU A 586 -12.106 3.466 1.843 1.00 0.00 C ATOM 0 H LEU A 586 -8.548 4.312 5.021 1.00 0.00 H new ATOM 0 HA LEU A 586 -8.229 2.350 3.153 1.00 0.00 H new ATOM 0 HB2 LEU A 586 -10.354 3.322 4.125 1.00 0.00 H new ATOM 0 HB3 LEU A 586 -10.186 4.679 3.029 1.00 0.00 H new ATOM 0 HG LEU A 586 -10.172 2.897 1.143 1.00 0.00 H new ATOM 0 HD11 LEU A 586 -11.420 0.847 1.684 1.00 0.00 H new ATOM 0 HD12 LEU A 586 -9.882 0.940 2.576 1.00 0.00 H new ATOM 0 HD13 LEU A 586 -11.415 1.302 3.405 1.00 0.00 H new ATOM 0 HD21 LEU A 586 -12.637 2.903 1.075 1.00 0.00 H new ATOM 0 HD22 LEU A 586 -12.678 3.443 2.771 1.00 0.00 H new ATOM 0 HD23 LEU A 586 -11.985 4.499 1.517 1.00 0.00 H new ATOM 322 N LEU A 587 -7.527 3.115 0.911 1.00 0.00 N ATOM 323 CA LEU A 587 -6.955 3.533 -0.365 1.00 0.00 C ATOM 324 C LEU A 587 -8.045 3.682 -1.422 1.00 0.00 C ATOM 325 O LEU A 587 -7.858 3.308 -2.580 1.00 0.00 O ATOM 326 CB LEU A 587 -5.909 2.519 -0.835 1.00 0.00 C ATOM 327 CG LEU A 587 -4.574 2.569 -0.087 1.00 0.00 C ATOM 328 CD1 LEU A 587 -4.421 1.357 0.820 1.00 0.00 C ATOM 329 CD2 LEU A 587 -3.414 2.652 -1.068 1.00 0.00 C ATOM 0 H LEU A 587 -7.634 2.106 1.013 1.00 0.00 H new ATOM 0 HA LEU A 587 -6.474 4.501 -0.222 1.00 0.00 H new ATOM 0 HB2 LEU A 587 -6.326 1.517 -0.735 1.00 0.00 H new ATOM 0 HB3 LEU A 587 -5.720 2.681 -1.896 1.00 0.00 H new ATOM 0 HG LEU A 587 -4.564 3.465 0.534 1.00 0.00 H new ATOM 0 HD11 LEU A 587 -3.466 1.412 1.342 1.00 0.00 H new ATOM 0 HD12 LEU A 587 -5.232 1.342 1.548 1.00 0.00 H new ATOM 0 HD13 LEU A 587 -4.455 0.447 0.221 1.00 0.00 H new ATOM 0 HD21 LEU A 587 -2.474 2.687 -0.518 1.00 0.00 H new ATOM 0 HD22 LEU A 587 -3.423 1.776 -1.717 1.00 0.00 H new ATOM 0 HD23 LEU A 587 -3.513 3.553 -1.674 1.00 0.00 H new ATOM 341 N TRP A 588 -9.185 4.228 -1.012 1.00 0.00 N ATOM 342 CA TRP A 588 -10.311 4.424 -1.917 1.00 0.00 C ATOM 343 C TRP A 588 -10.538 5.909 -2.188 1.00 0.00 C ATOM 344 O TRP A 588 -9.684 6.743 -1.886 1.00 0.00 O ATOM 345 CB TRP A 588 -11.576 3.799 -1.324 1.00 0.00 C ATOM 346 CG TRP A 588 -12.267 2.862 -2.263 1.00 0.00 C ATOM 347 CD1 TRP A 588 -13.602 2.811 -2.541 1.00 0.00 C ATOM 348 CD2 TRP A 588 -11.653 1.838 -3.046 1.00 0.00 C ATOM 349 NE1 TRP A 588 -13.854 1.818 -3.457 1.00 0.00 N ATOM 350 CE2 TRP A 588 -12.672 1.205 -3.782 1.00 0.00 C ATOM 351 CE3 TRP A 588 -10.338 1.396 -3.197 1.00 0.00 C ATOM 352 CZ2 TRP A 588 -12.414 0.155 -4.657 1.00 0.00 C ATOM 353 CZ3 TRP A 588 -10.083 0.354 -4.064 1.00 0.00 C ATOM 354 CH2 TRP A 588 -11.115 -0.257 -4.786 1.00 0.00 C ATOM 0 H TRP A 588 -9.353 4.543 -0.057 1.00 0.00 H new ATOM 0 HA TRP A 588 -10.080 3.934 -2.863 1.00 0.00 H new ATOM 0 HB2 TRP A 588 -11.315 3.262 -0.412 1.00 0.00 H new ATOM 0 HB3 TRP A 588 -12.267 4.593 -1.040 1.00 0.00 H new ATOM 0 HD1 TRP A 588 -14.351 3.456 -2.105 1.00 0.00 H new ATOM 0 HE1 TRP A 588 -14.771 1.577 -3.833 1.00 0.00 H new ATOM 0 HE3 TRP A 588 -9.535 1.861 -2.645 1.00 0.00 H new ATOM 0 HZ2 TRP A 588 -13.209 -0.318 -5.214 1.00 0.00 H new ATOM 0 HZ3 TRP A 588 -9.069 0.003 -4.188 1.00 0.00 H new ATOM 0 HH2 TRP A 588 -10.882 -1.070 -5.458 1.00 0.00 H new ATOM 401 N ARG A 592 -8.024 4.075 -6.631 1.00 0.00 N ATOM 402 CA ARG A 592 -7.867 2.874 -5.815 1.00 0.00 C ATOM 403 C ARG A 592 -6.415 2.394 -5.810 1.00 0.00 C ATOM 404 O ARG A 592 -5.995 1.673 -4.905 1.00 0.00 O ATOM 405 CB ARG A 592 -8.779 1.761 -6.332 1.00 0.00 C ATOM 406 CG ARG A 592 -8.817 1.654 -7.849 1.00 0.00 C ATOM 407 CD ARG A 592 -9.422 0.334 -8.298 1.00 0.00 C ATOM 408 NE ARG A 592 -10.165 0.471 -9.548 1.00 0.00 N ATOM 409 CZ ARG A 592 -11.368 1.031 -9.637 1.00 0.00 C ATOM 410 NH1 ARG A 592 -11.971 1.504 -8.553 1.00 0.00 N ATOM 411 NH2 ARG A 592 -11.973 1.120 -10.814 1.00 0.00 N ATOM 0 HA ARG A 592 -8.148 3.125 -4.792 1.00 0.00 H new ATOM 0 HB2 ARG A 592 -8.446 0.809 -5.918 1.00 0.00 H new ATOM 0 HB3 ARG A 592 -9.790 1.932 -5.964 1.00 0.00 H new ATOM 0 HG2 ARG A 592 -9.398 2.480 -8.259 1.00 0.00 H new ATOM 0 HG3 ARG A 592 -7.807 1.747 -8.247 1.00 0.00 H new ATOM 0 HD2 ARG A 592 -8.630 -0.403 -8.426 1.00 0.00 H new ATOM 0 HD3 ARG A 592 -10.086 -0.044 -7.521 1.00 0.00 H new ATOM 0 HE ARG A 592 -9.736 0.116 -10.403 1.00 0.00 H new ATOM 0 HH11 ARG A 592 -11.512 1.439 -7.645 1.00 0.00 H new ATOM 0 HH12 ARG A 592 -12.894 1.932 -8.629 1.00 0.00 H new ATOM 0 HH21 ARG A 592 -11.516 0.759 -11.651 1.00 0.00 H new ATOM 0 HH22 ARG A 592 -12.896 1.550 -10.882 1.00 0.00 H new ATOM 425 N GLN A 593 -5.657 2.796 -6.830 1.00 0.00 N ATOM 426 CA GLN A 593 -4.251 2.411 -6.957 1.00 0.00 C ATOM 427 C GLN A 593 -3.520 2.491 -5.618 1.00 0.00 C ATOM 428 O GLN A 593 -3.900 3.261 -4.735 1.00 0.00 O ATOM 429 CB GLN A 593 -3.551 3.305 -7.981 1.00 0.00 C ATOM 430 CG GLN A 593 -2.356 2.643 -8.649 1.00 0.00 C ATOM 431 CD GLN A 593 -2.081 3.199 -10.033 1.00 0.00 C ATOM 432 OE1 GLN A 593 -2.359 4.365 -10.313 1.00 0.00 O ATOM 433 NE2 GLN A 593 -1.533 2.363 -10.907 1.00 0.00 N ATOM 0 H GLN A 593 -5.996 3.392 -7.585 1.00 0.00 H new ATOM 0 HA GLN A 593 -4.223 1.375 -7.295 1.00 0.00 H new ATOM 0 HB2 GLN A 593 -4.269 3.598 -8.747 1.00 0.00 H new ATOM 0 HB3 GLN A 593 -3.221 4.219 -7.488 1.00 0.00 H new ATOM 0 HG2 GLN A 593 -1.473 2.780 -8.024 1.00 0.00 H new ATOM 0 HG3 GLN A 593 -2.533 1.570 -8.721 1.00 0.00 H new ATOM 0 HE21 GLN A 593 -1.319 1.405 -10.631 1.00 0.00 H new ATOM 0 HE22 GLN A 593 -1.326 2.679 -11.854 1.00 0.00 H new ATOM 442 N GLY A 594 -2.466 1.691 -5.477 1.00 0.00 N ATOM 443 CA GLY A 594 -1.695 1.684 -4.247 1.00 0.00 C ATOM 444 C GLY A 594 -0.378 0.946 -4.391 1.00 0.00 C ATOM 445 O GLY A 594 0.024 0.585 -5.497 1.00 0.00 O ATOM 0 H GLY A 594 -2.132 1.047 -6.194 1.00 0.00 H new ATOM 0 HA2 GLY A 594 -1.500 2.711 -3.938 1.00 0.00 H new ATOM 0 HA3 GLY A 594 -2.283 1.219 -3.456 1.00 0.00 H new ATOM 449 N MET A 595 0.288 0.722 -3.266 1.00 0.00 N ATOM 450 CA MET A 595 1.567 0.021 -3.253 1.00 0.00 C ATOM 451 C MET A 595 1.493 -1.199 -2.341 1.00 0.00 C ATOM 452 O MET A 595 0.831 -1.166 -1.306 1.00 0.00 O ATOM 453 CB MET A 595 2.674 0.962 -2.775 1.00 0.00 C ATOM 454 CG MET A 595 3.046 2.026 -3.793 1.00 0.00 C ATOM 455 SD MET A 595 3.854 1.339 -5.249 1.00 0.00 S ATOM 456 CE MET A 595 5.118 0.330 -4.484 1.00 0.00 C ATOM 0 H MET A 595 -0.038 1.017 -2.346 1.00 0.00 H new ATOM 0 HA MET A 595 1.794 -0.311 -4.266 1.00 0.00 H new ATOM 0 HB2 MET A 595 2.354 1.448 -1.853 1.00 0.00 H new ATOM 0 HB3 MET A 595 3.560 0.375 -2.534 1.00 0.00 H new ATOM 0 HG2 MET A 595 2.147 2.561 -4.099 1.00 0.00 H new ATOM 0 HG3 MET A 595 3.707 2.756 -3.325 1.00 0.00 H new ATOM 0 HE1 MET A 595 5.804 -0.036 -5.248 1.00 0.00 H new ATOM 0 HE2 MET A 595 5.669 0.927 -3.757 1.00 0.00 H new ATOM 0 HE3 MET A 595 4.652 -0.517 -3.980 1.00 0.00 H new ATOM 466 N ARG A 596 2.165 -2.278 -2.728 1.00 0.00 N ATOM 467 CA ARG A 596 2.153 -3.498 -1.932 1.00 0.00 C ATOM 468 C ARG A 596 3.499 -4.211 -1.997 1.00 0.00 C ATOM 469 O ARG A 596 4.134 -4.272 -3.049 1.00 0.00 O ATOM 470 CB ARG A 596 1.036 -4.425 -2.420 1.00 0.00 C ATOM 471 CG ARG A 596 1.100 -5.841 -1.863 1.00 0.00 C ATOM 472 CD ARG A 596 0.511 -6.839 -2.844 1.00 0.00 C ATOM 473 NE ARG A 596 1.202 -8.126 -2.805 1.00 0.00 N ATOM 474 CZ ARG A 596 2.190 -8.469 -3.630 1.00 0.00 C ATOM 475 NH1 ARG A 596 2.624 -7.621 -4.556 1.00 0.00 N ATOM 476 NH2 ARG A 596 2.752 -9.666 -3.525 1.00 0.00 N ATOM 0 H ARG A 596 2.721 -2.332 -3.582 1.00 0.00 H new ATOM 0 HA ARG A 596 1.968 -3.228 -0.892 1.00 0.00 H new ATOM 0 HB2 ARG A 596 0.075 -3.986 -2.153 1.00 0.00 H new ATOM 0 HB3 ARG A 596 1.072 -4.475 -3.508 1.00 0.00 H new ATOM 0 HG2 ARG A 596 2.136 -6.105 -1.648 1.00 0.00 H new ATOM 0 HG3 ARG A 596 0.557 -5.889 -0.919 1.00 0.00 H new ATOM 0 HD2 ARG A 596 -0.545 -6.989 -2.618 1.00 0.00 H new ATOM 0 HD3 ARG A 596 0.566 -6.430 -3.853 1.00 0.00 H new ATOM 0 HE ARG A 596 0.909 -8.804 -2.102 1.00 0.00 H new ATOM 0 HH11 ARG A 596 2.200 -6.697 -4.640 1.00 0.00 H new ATOM 0 HH12 ARG A 596 3.381 -7.894 -5.183 1.00 0.00 H new ATOM 0 HH21 ARG A 596 2.427 -10.321 -2.814 1.00 0.00 H new ATOM 0 HH22 ARG A 596 3.509 -9.931 -4.155 1.00 0.00 H new ATOM 490 N CYS A 597 3.921 -4.759 -0.862 1.00 0.00 N ATOM 491 CA CYS A 597 5.184 -5.481 -0.788 1.00 0.00 C ATOM 492 C CYS A 597 5.047 -6.863 -1.421 1.00 0.00 C ATOM 493 O CYS A 597 4.000 -7.502 -1.316 1.00 0.00 O ATOM 494 CB CYS A 597 5.633 -5.615 0.669 1.00 0.00 C ATOM 495 SG CYS A 597 7.198 -6.494 0.884 1.00 0.00 S ATOM 0 H CYS A 597 3.407 -4.716 0.018 1.00 0.00 H new ATOM 0 HA CYS A 597 5.936 -4.917 -1.340 1.00 0.00 H new ATOM 0 HB2 CYS A 597 5.726 -4.619 1.102 1.00 0.00 H new ATOM 0 HB3 CYS A 597 4.857 -6.135 1.230 1.00 0.00 H new ATOM 0 HG CYS A 597 8.153 -5.829 0.304 1.00 0.00 H new ATOM 500 N THR A 598 6.108 -7.319 -2.078 1.00 0.00 N ATOM 501 CA THR A 598 6.101 -8.626 -2.725 1.00 0.00 C ATOM 502 C THR A 598 6.784 -9.668 -1.848 1.00 0.00 C ATOM 503 O THR A 598 7.385 -10.619 -2.346 1.00 0.00 O ATOM 504 CB THR A 598 6.797 -8.551 -4.085 1.00 0.00 C ATOM 505 OG1 THR A 598 8.204 -8.504 -3.927 1.00 0.00 O ATOM 506 CG2 THR A 598 6.386 -7.345 -4.902 1.00 0.00 C ATOM 0 H THR A 598 6.983 -6.804 -2.177 1.00 0.00 H new ATOM 0 HA THR A 598 5.063 -8.925 -2.874 1.00 0.00 H new ATOM 0 HB THR A 598 6.490 -9.452 -4.616 1.00 0.00 H new ATOM 0 HG1 THR A 598 8.518 -9.348 -3.541 1.00 0.00 H new ATOM 0 HG21 THR A 598 6.916 -7.353 -5.854 1.00 0.00 H new ATOM 0 HG22 THR A 598 5.312 -7.378 -5.085 1.00 0.00 H new ATOM 0 HG23 THR A 598 6.633 -6.434 -4.356 1.00 0.00 H new ATOM 514 N GLU A 599 6.689 -9.477 -0.537 1.00 0.00 N ATOM 515 CA GLU A 599 7.301 -10.397 0.416 1.00 0.00 C ATOM 516 C GLU A 599 6.396 -10.615 1.625 1.00 0.00 C ATOM 517 O GLU A 599 6.270 -11.734 2.121 1.00 0.00 O ATOM 518 CB GLU A 599 8.661 -9.864 0.879 1.00 0.00 C ATOM 519 CG GLU A 599 9.445 -9.151 -0.212 1.00 0.00 C ATOM 520 CD GLU A 599 10.052 -10.112 -1.216 1.00 0.00 C ATOM 521 OE1 GLU A 599 10.797 -11.021 -0.792 1.00 0.00 O ATOM 522 OE2 GLU A 599 9.781 -9.957 -2.425 1.00 0.00 O ATOM 0 H GLU A 599 6.194 -8.694 -0.109 1.00 0.00 H new ATOM 0 HA GLU A 599 7.444 -11.352 -0.089 1.00 0.00 H new ATOM 0 HB2 GLU A 599 8.507 -9.177 1.711 1.00 0.00 H new ATOM 0 HB3 GLU A 599 9.257 -10.695 1.258 1.00 0.00 H new ATOM 0 HG2 GLU A 599 8.786 -8.456 -0.732 1.00 0.00 H new ATOM 0 HG3 GLU A 599 10.238 -8.558 0.244 1.00 0.00 H new ATOM 529 N CYS A 600 5.772 -9.540 2.097 1.00 0.00 N ATOM 530 CA CYS A 600 4.883 -9.618 3.252 1.00 0.00 C ATOM 531 C CYS A 600 3.435 -9.349 2.852 1.00 0.00 C ATOM 532 O CYS A 600 2.506 -9.714 3.572 1.00 0.00 O ATOM 533 CB CYS A 600 5.319 -8.619 4.328 1.00 0.00 C ATOM 534 SG CYS A 600 7.109 -8.522 4.570 1.00 0.00 S ATOM 0 H CYS A 600 5.865 -8.606 1.698 1.00 0.00 H new ATOM 0 HA CYS A 600 4.946 -10.629 3.654 1.00 0.00 H new ATOM 0 HB2 CYS A 600 4.946 -7.630 4.062 1.00 0.00 H new ATOM 0 HB3 CYS A 600 4.850 -8.893 5.273 1.00 0.00 H new ATOM 0 HG CYS A 600 7.375 -7.650 5.497 1.00 0.00 H new ATOM 539 N GLY A 601 3.249 -8.704 1.704 1.00 0.00 N ATOM 540 CA GLY A 601 1.910 -8.396 1.239 1.00 0.00 C ATOM 541 C GLY A 601 1.381 -7.090 1.805 1.00 0.00 C ATOM 542 O GLY A 601 0.229 -6.726 1.570 1.00 0.00 O ATOM 0 H GLY A 601 4.000 -8.390 1.089 1.00 0.00 H new ATOM 0 HA2 GLY A 601 1.911 -8.342 0.150 1.00 0.00 H new ATOM 0 HA3 GLY A 601 1.237 -9.207 1.517 1.00 0.00 H new ATOM 546 N VAL A 602 2.224 -6.380 2.553 1.00 0.00 N ATOM 547 CA VAL A 602 1.831 -5.110 3.149 1.00 0.00 C ATOM 548 C VAL A 602 1.465 -4.095 2.071 1.00 0.00 C ATOM 549 O VAL A 602 2.281 -3.767 1.211 1.00 0.00 O ATOM 550 CB VAL A 602 2.957 -4.534 4.035 1.00 0.00 C ATOM 551 CG1 VAL A 602 4.240 -4.354 3.232 1.00 0.00 C ATOM 552 CG2 VAL A 602 2.522 -3.220 4.673 1.00 0.00 C ATOM 0 H VAL A 602 3.182 -6.664 2.759 1.00 0.00 H new ATOM 0 HA VAL A 602 0.958 -5.302 3.773 1.00 0.00 H new ATOM 0 HB VAL A 602 3.160 -5.246 4.835 1.00 0.00 H new ATOM 0 HG11 VAL A 602 5.019 -3.947 3.877 1.00 0.00 H new ATOM 0 HG12 VAL A 602 4.562 -5.318 2.839 1.00 0.00 H new ATOM 0 HG13 VAL A 602 4.058 -3.667 2.405 1.00 0.00 H new ATOM 0 HG21 VAL A 602 3.330 -2.832 5.293 1.00 0.00 H new ATOM 0 HG22 VAL A 602 2.284 -2.498 3.892 1.00 0.00 H new ATOM 0 HG23 VAL A 602 1.640 -3.390 5.291 1.00 0.00 H new ATOM 562 N LYS A 603 0.232 -3.603 2.118 1.00 0.00 N ATOM 563 CA LYS A 603 -0.230 -2.630 1.136 1.00 0.00 C ATOM 564 C LYS A 603 -0.302 -1.233 1.741 1.00 0.00 C ATOM 565 O LYS A 603 -0.742 -1.058 2.878 1.00 0.00 O ATOM 566 CB LYS A 603 -1.600 -3.025 0.588 1.00 0.00 C ATOM 567 CG LYS A 603 -1.754 -4.519 0.362 1.00 0.00 C ATOM 568 CD LYS A 603 -2.122 -4.838 -1.078 1.00 0.00 C ATOM 569 CE LYS A 603 -3.322 -5.769 -1.155 1.00 0.00 C ATOM 570 NZ LYS A 603 -4.474 -5.256 -0.364 1.00 0.00 N ATOM 0 H LYS A 603 -0.461 -3.860 2.821 1.00 0.00 H new ATOM 0 HA LYS A 603 0.490 -2.619 0.318 1.00 0.00 H new ATOM 0 HB2 LYS A 603 -2.371 -2.689 1.282 1.00 0.00 H new ATOM 0 HB3 LYS A 603 -1.770 -2.504 -0.354 1.00 0.00 H new ATOM 0 HG2 LYS A 603 -0.823 -5.023 0.619 1.00 0.00 H new ATOM 0 HG3 LYS A 603 -2.523 -4.910 1.029 1.00 0.00 H new ATOM 0 HD2 LYS A 603 -2.343 -3.913 -1.611 1.00 0.00 H new ATOM 0 HD3 LYS A 603 -1.270 -5.299 -1.578 1.00 0.00 H new ATOM 0 HE2 LYS A 603 -3.622 -5.890 -2.196 1.00 0.00 H new ATOM 0 HE3 LYS A 603 -3.040 -6.756 -0.788 1.00 0.00 H new ATOM 0 HZ1 LYS A 603 -5.161 -6.022 -0.215 1.00 0.00 H new ATOM 0 HZ2 LYS A 603 -4.136 -4.910 0.557 1.00 0.00 H new ATOM 0 HZ3 LYS A 603 -4.930 -4.477 -0.880 1.00 0.00 H new ATOM 584 N CYS A 604 0.131 -0.244 0.972 1.00 0.00 N ATOM 585 CA CYS A 604 0.119 1.144 1.421 1.00 0.00 C ATOM 586 C CYS A 604 -0.092 2.092 0.245 1.00 0.00 C ATOM 587 O CYS A 604 -0.175 1.661 -0.904 1.00 0.00 O ATOM 588 CB CYS A 604 1.423 1.494 2.152 1.00 0.00 C ATOM 589 SG CYS A 604 2.797 0.360 1.830 1.00 0.00 S ATOM 0 H CYS A 604 0.497 -0.377 0.029 1.00 0.00 H new ATOM 0 HA CYS A 604 -0.712 1.262 2.117 1.00 0.00 H new ATOM 0 HB2 CYS A 604 1.726 2.501 1.865 1.00 0.00 H new ATOM 0 HB3 CYS A 604 1.229 1.513 3.224 1.00 0.00 H new ATOM 0 HG CYS A 604 2.974 0.245 0.547 1.00 0.00 H new ATOM 595 N HIS A 605 -0.166 3.386 0.537 1.00 0.00 N ATOM 596 CA HIS A 605 -0.350 4.392 -0.499 1.00 0.00 C ATOM 597 C HIS A 605 0.942 4.572 -1.291 1.00 0.00 C ATOM 598 O HIS A 605 1.924 3.868 -1.057 1.00 0.00 O ATOM 599 CB HIS A 605 -0.787 5.722 0.124 1.00 0.00 C ATOM 600 CG HIS A 605 -2.204 5.719 0.619 1.00 0.00 C ATOM 601 ND1 HIS A 605 -2.538 5.650 1.956 1.00 0.00 N ATOM 602 CD2 HIS A 605 -3.379 5.776 -0.054 1.00 0.00 C ATOM 603 CE1 HIS A 605 -3.852 5.663 2.084 1.00 0.00 C ATOM 604 NE2 HIS A 605 -4.386 5.740 0.880 1.00 0.00 N ATOM 0 H HIS A 605 -0.101 3.762 1.483 1.00 0.00 H new ATOM 0 HA HIS A 605 -1.132 4.057 -1.180 1.00 0.00 H new ATOM 0 HB2 HIS A 605 -0.122 5.960 0.954 1.00 0.00 H new ATOM 0 HB3 HIS A 605 -0.671 6.515 -0.615 1.00 0.00 H new ATOM 0 HD1 HIS A 605 -1.872 5.597 2.727 1.00 0.00 H new ATOM 0 HD2 HIS A 605 -3.501 5.838 -1.125 1.00 0.00 H new ATOM 0 HE1 HIS A 605 -4.397 5.618 3.015 1.00 0.00 H new ATOM 612 N GLU A 606 0.939 5.509 -2.231 1.00 0.00 N ATOM 613 CA GLU A 606 2.117 5.764 -3.056 1.00 0.00 C ATOM 614 C GLU A 606 3.211 6.471 -2.260 1.00 0.00 C ATOM 615 O GLU A 606 4.398 6.207 -2.453 1.00 0.00 O ATOM 616 CB GLU A 606 1.737 6.603 -4.277 1.00 0.00 C ATOM 617 CG GLU A 606 2.746 6.522 -5.410 1.00 0.00 C ATOM 618 CD GLU A 606 2.494 7.555 -6.490 1.00 0.00 C ATOM 619 OE1 GLU A 606 2.230 8.726 -6.142 1.00 0.00 O ATOM 620 OE2 GLU A 606 2.561 7.194 -7.684 1.00 0.00 O ATOM 0 H GLU A 606 0.138 6.104 -2.442 1.00 0.00 H new ATOM 0 HA GLU A 606 2.506 4.801 -3.387 1.00 0.00 H new ATOM 0 HB2 GLU A 606 0.764 6.275 -4.644 1.00 0.00 H new ATOM 0 HB3 GLU A 606 1.628 7.644 -3.972 1.00 0.00 H new ATOM 0 HG2 GLU A 606 3.750 6.659 -5.008 1.00 0.00 H new ATOM 0 HG3 GLU A 606 2.713 5.526 -5.851 1.00 0.00 H new ATOM 627 N LYS A 607 2.811 7.375 -1.372 1.00 0.00 N ATOM 628 CA LYS A 607 3.767 8.119 -0.558 1.00 0.00 C ATOM 629 C LYS A 607 4.053 7.399 0.756 1.00 0.00 C ATOM 630 O LYS A 607 5.159 7.477 1.292 1.00 0.00 O ATOM 631 CB LYS A 607 3.243 9.529 -0.276 1.00 0.00 C ATOM 632 CG LYS A 607 1.889 9.550 0.413 1.00 0.00 C ATOM 633 CD LYS A 607 0.763 9.799 -0.577 1.00 0.00 C ATOM 634 CE LYS A 607 -0.537 9.156 -0.118 1.00 0.00 C ATOM 635 NZ LYS A 607 -1.408 8.783 -1.267 1.00 0.00 N ATOM 0 H LYS A 607 1.834 7.610 -1.197 1.00 0.00 H new ATOM 0 HA LYS A 607 4.699 8.189 -1.119 1.00 0.00 H new ATOM 0 HB2 LYS A 607 3.965 10.058 0.345 1.00 0.00 H new ATOM 0 HB3 LYS A 607 3.171 10.075 -1.216 1.00 0.00 H new ATOM 0 HG2 LYS A 607 1.724 8.600 0.922 1.00 0.00 H new ATOM 0 HG3 LYS A 607 1.881 10.327 1.178 1.00 0.00 H new ATOM 0 HD2 LYS A 607 0.616 10.872 -0.699 1.00 0.00 H new ATOM 0 HD3 LYS A 607 1.041 9.402 -1.553 1.00 0.00 H new ATOM 0 HE2 LYS A 607 -0.314 8.267 0.472 1.00 0.00 H new ATOM 0 HE3 LYS A 607 -1.072 9.846 0.535 1.00 0.00 H new ATOM 0 HZ1 LYS A 607 -2.227 8.243 -0.921 1.00 0.00 H new ATOM 0 HZ2 LYS A 607 -1.739 9.645 -1.746 1.00 0.00 H new ATOM 0 HZ3 LYS A 607 -0.867 8.200 -1.938 1.00 0.00 H new ATOM 649 N CYS A 608 3.047 6.704 1.275 1.00 0.00 N ATOM 650 CA CYS A 608 3.189 5.977 2.531 1.00 0.00 C ATOM 651 C CYS A 608 4.082 4.751 2.365 1.00 0.00 C ATOM 652 O CYS A 608 4.689 4.283 3.329 1.00 0.00 O ATOM 653 CB CYS A 608 1.818 5.564 3.061 1.00 0.00 C ATOM 654 SG CYS A 608 0.883 6.922 3.802 1.00 0.00 S ATOM 0 H CYS A 608 2.125 6.629 0.846 1.00 0.00 H new ATOM 0 HA CYS A 608 3.663 6.643 3.252 1.00 0.00 H new ATOM 0 HB2 CYS A 608 1.236 5.138 2.244 1.00 0.00 H new ATOM 0 HB3 CYS A 608 1.948 4.777 3.804 1.00 0.00 H new ATOM 0 HG CYS A 608 1.198 7.031 5.058 1.00 0.00 H new ATOM 659 N GLN A 609 4.165 4.236 1.142 1.00 0.00 N ATOM 660 CA GLN A 609 4.992 3.067 0.866 1.00 0.00 C ATOM 661 C GLN A 609 6.437 3.318 1.286 1.00 0.00 C ATOM 662 O GLN A 609 7.164 2.388 1.632 1.00 0.00 O ATOM 663 CB GLN A 609 4.932 2.710 -0.621 1.00 0.00 C ATOM 664 CG GLN A 609 5.496 3.787 -1.532 1.00 0.00 C ATOM 665 CD GLN A 609 6.746 3.339 -2.264 1.00 0.00 C ATOM 666 OE1 GLN A 609 7.709 2.880 -1.649 1.00 0.00 O ATOM 667 NE2 GLN A 609 6.736 3.470 -3.585 1.00 0.00 N ATOM 0 H GLN A 609 3.672 4.608 0.330 1.00 0.00 H new ATOM 0 HA GLN A 609 4.603 2.230 1.445 1.00 0.00 H new ATOM 0 HB2 GLN A 609 5.482 1.783 -0.785 1.00 0.00 H new ATOM 0 HB3 GLN A 609 3.895 2.519 -0.898 1.00 0.00 H new ATOM 0 HG2 GLN A 609 4.737 4.075 -2.260 1.00 0.00 H new ATOM 0 HG3 GLN A 609 5.724 4.674 -0.941 1.00 0.00 H new ATOM 0 HE21 GLN A 609 5.916 3.856 -4.053 1.00 0.00 H new ATOM 0 HE22 GLN A 609 7.548 3.185 -4.132 1.00 0.00 H new ATOM 676 N ASP A 610 6.843 4.583 1.259 1.00 0.00 N ATOM 677 CA ASP A 610 8.196 4.961 1.645 1.00 0.00 C ATOM 678 C ASP A 610 8.246 5.338 3.122 1.00 0.00 C ATOM 679 O ASP A 610 9.236 5.081 3.806 1.00 0.00 O ATOM 680 CB ASP A 610 8.687 6.130 0.787 1.00 0.00 C ATOM 681 CG ASP A 610 9.708 5.697 -0.248 1.00 0.00 C ATOM 682 OD1 ASP A 610 9.298 5.143 -1.290 1.00 0.00 O ATOM 683 OD2 ASP A 610 10.916 5.913 -0.017 1.00 0.00 O ATOM 0 H ASP A 610 6.253 5.364 0.973 1.00 0.00 H new ATOM 0 HA ASP A 610 8.851 4.105 1.482 1.00 0.00 H new ATOM 0 HB2 ASP A 610 7.837 6.591 0.284 1.00 0.00 H new ATOM 0 HB3 ASP A 610 9.127 6.891 1.432 1.00 0.00 H new ATOM 688 N LEU A 611 7.166 5.946 3.608 1.00 0.00 N ATOM 689 CA LEU A 611 7.084 6.356 5.005 1.00 0.00 C ATOM 690 C LEU A 611 6.903 5.148 5.920 1.00 0.00 C ATOM 691 O LEU A 611 7.306 5.171 7.082 1.00 0.00 O ATOM 692 CB LEU A 611 5.928 7.336 5.206 1.00 0.00 C ATOM 693 CG LEU A 611 6.012 8.608 4.363 1.00 0.00 C ATOM 694 CD1 LEU A 611 4.620 9.133 4.044 1.00 0.00 C ATOM 695 CD2 LEU A 611 6.833 9.668 5.083 1.00 0.00 C ATOM 0 H LEU A 611 6.337 6.165 3.055 1.00 0.00 H new ATOM 0 HA LEU A 611 8.020 6.850 5.265 1.00 0.00 H new ATOM 0 HB2 LEU A 611 4.993 6.825 4.975 1.00 0.00 H new ATOM 0 HB3 LEU A 611 5.887 7.617 6.258 1.00 0.00 H new ATOM 0 HG LEU A 611 6.508 8.367 3.423 1.00 0.00 H new ATOM 0 HD11 LEU A 611 4.702 10.039 3.443 1.00 0.00 H new ATOM 0 HD12 LEU A 611 4.065 8.378 3.488 1.00 0.00 H new ATOM 0 HD13 LEU A 611 4.095 9.359 4.972 1.00 0.00 H new ATOM 0 HD21 LEU A 611 6.884 10.568 4.470 1.00 0.00 H new ATOM 0 HD22 LEU A 611 6.364 9.905 6.038 1.00 0.00 H new ATOM 0 HD23 LEU A 611 7.841 9.291 5.258 1.00 0.00 H new