USER MOD reduce.3.24.130724 H: found=0, std=0, add=307, rem=0, adj=15 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= 0.359 X(o=-0.68,f=-1) USER MOD Set 1.2: A 598 THR OG1 : rot 180:sc= -1.04 USER MOD Set 2.1: A 597 CYS SG : rot 61:sc= 0.537 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= -7.09! (180deg=-7.35!) USER MOD Set 3.2: A 609 GLN : amide:sc= -0.911 K(o=-8,f=-12!) USER MOD Set 4.1: A 580 CYS SG : rot -155:sc= -2.17 USER MOD Set 4.2: A 583 CYS SG : rot 180:sc= 0.561 USER MOD Set 4.3: A 605 HIS : no HE2:sc= -3.61 K(o=-5.1,f=-6!) USER MOD Set 4.4: A 608 CYS SG : rot -154:sc= 0.13 USER MOD Single : A 573 THR OG1 : rot 180:sc= 0 USER MOD Single : A 575 THR OG1 : rot 180:sc= 0.0299 USER MOD Single : A 576 THR OG1 : rot 180:sc= 0 USER MOD Single : A 578 THR OG1 : rot 66:sc= 0.443 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=-0.032) USER MOD Single : A 603 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 604 CYS SG : rot -100:sc= -3.18 USER MOD Single : A 607 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 35 N ASN A 568 9.533 -4.816 -0.585 1.00 0.00 N ATOM 36 CA ASN A 568 9.526 -4.714 -2.038 1.00 0.00 C ATOM 37 C ASN A 568 8.204 -4.124 -2.511 1.00 0.00 C ATOM 38 O ASN A 568 7.415 -4.787 -3.184 1.00 0.00 O ATOM 39 CB ASN A 568 9.745 -6.091 -2.671 1.00 0.00 C ATOM 40 CG ASN A 568 10.313 -6.000 -4.073 1.00 0.00 C ATOM 41 OD1 ASN A 568 11.465 -6.361 -4.313 1.00 0.00 O ATOM 42 ND2 ASN A 568 9.504 -5.516 -5.009 1.00 0.00 N ATOM 0 HA ASN A 568 10.339 -4.057 -2.347 1.00 0.00 H new ATOM 0 HB2 ASN A 568 10.422 -6.672 -2.045 1.00 0.00 H new ATOM 0 HB3 ASN A 568 8.797 -6.629 -2.700 1.00 0.00 H new ATOM 0 HD21 ASN A 568 9.831 -5.432 -5.972 1.00 0.00 H new ATOM 0 HD22 ASN A 568 8.556 -5.229 -4.765 1.00 0.00 H new ATOM 49 N PHE A 569 7.966 -2.874 -2.135 1.00 0.00 N ATOM 50 CA PHE A 569 6.738 -2.184 -2.496 1.00 0.00 C ATOM 51 C PHE A 569 6.590 -2.054 -4.006 1.00 0.00 C ATOM 52 O PHE A 569 7.399 -1.406 -4.671 1.00 0.00 O ATOM 53 CB PHE A 569 6.704 -0.804 -1.843 1.00 0.00 C ATOM 54 CG PHE A 569 6.463 -0.854 -0.364 1.00 0.00 C ATOM 55 CD1 PHE A 569 5.381 -1.550 0.146 1.00 0.00 C ATOM 56 CD2 PHE A 569 7.316 -0.209 0.513 1.00 0.00 C ATOM 57 CE1 PHE A 569 5.153 -1.601 1.508 1.00 0.00 C ATOM 58 CE2 PHE A 569 7.095 -0.254 1.876 1.00 0.00 C ATOM 59 CZ PHE A 569 6.012 -0.951 2.375 1.00 0.00 C ATOM 0 H PHE A 569 8.612 -2.316 -1.577 1.00 0.00 H new ATOM 0 HA PHE A 569 5.900 -2.778 -2.131 1.00 0.00 H new ATOM 0 HB2 PHE A 569 7.650 -0.296 -2.033 1.00 0.00 H new ATOM 0 HB3 PHE A 569 5.922 -0.207 -2.312 1.00 0.00 H new ATOM 0 HD1 PHE A 569 4.708 -2.059 -0.528 1.00 0.00 H new ATOM 0 HD2 PHE A 569 8.165 0.336 0.128 1.00 0.00 H new ATOM 0 HE1 PHE A 569 4.305 -2.148 1.895 1.00 0.00 H new ATOM 0 HE2 PHE A 569 7.768 0.255 2.550 1.00 0.00 H new ATOM 0 HZ PHE A 569 5.836 -0.988 3.440 1.00 0.00 H new ATOM 69 N GLU A 570 5.539 -2.669 -4.537 1.00 0.00 N ATOM 70 CA GLU A 570 5.259 -2.623 -5.965 1.00 0.00 C ATOM 71 C GLU A 570 3.908 -1.961 -6.213 1.00 0.00 C ATOM 72 O GLU A 570 3.012 -2.031 -5.373 1.00 0.00 O ATOM 73 CB GLU A 570 5.270 -4.035 -6.557 1.00 0.00 C ATOM 74 CG GLU A 570 4.144 -4.919 -6.047 1.00 0.00 C ATOM 75 CD GLU A 570 3.088 -5.185 -7.102 1.00 0.00 C ATOM 76 OE1 GLU A 570 2.531 -4.208 -7.644 1.00 0.00 O ATOM 77 OE2 GLU A 570 2.818 -6.371 -7.386 1.00 0.00 O ATOM 0 H GLU A 570 4.864 -3.208 -3.995 1.00 0.00 H new ATOM 0 HA GLU A 570 6.036 -2.035 -6.453 1.00 0.00 H new ATOM 0 HB2 GLU A 570 5.202 -3.965 -7.643 1.00 0.00 H new ATOM 0 HB3 GLU A 570 6.225 -4.509 -6.327 1.00 0.00 H new ATOM 0 HG2 GLU A 570 4.558 -5.868 -5.705 1.00 0.00 H new ATOM 0 HG3 GLU A 570 3.678 -4.445 -5.183 1.00 0.00 H new ATOM 84 N VAL A 571 3.767 -1.318 -7.364 1.00 0.00 N ATOM 85 CA VAL A 571 2.521 -0.642 -7.703 1.00 0.00 C ATOM 86 C VAL A 571 1.366 -1.632 -7.796 1.00 0.00 C ATOM 87 O VAL A 571 1.253 -2.385 -8.764 1.00 0.00 O ATOM 88 CB VAL A 571 2.637 0.123 -9.035 1.00 0.00 C ATOM 89 CG1 VAL A 571 1.386 0.953 -9.286 1.00 0.00 C ATOM 90 CG2 VAL A 571 3.878 1.004 -9.041 1.00 0.00 C ATOM 0 H VAL A 571 4.495 -1.250 -8.075 1.00 0.00 H new ATOM 0 HA VAL A 571 2.322 0.070 -6.902 1.00 0.00 H new ATOM 0 HB VAL A 571 2.732 -0.604 -9.841 1.00 0.00 H new ATOM 0 HG11 VAL A 571 1.487 1.486 -10.231 1.00 0.00 H new ATOM 0 HG12 VAL A 571 0.517 0.297 -9.330 1.00 0.00 H new ATOM 0 HG13 VAL A 571 1.257 1.671 -8.476 1.00 0.00 H new ATOM 0 HG21 VAL A 571 3.942 1.536 -9.990 1.00 0.00 H new ATOM 0 HG22 VAL A 571 3.817 1.724 -8.225 1.00 0.00 H new ATOM 0 HG23 VAL A 571 4.765 0.384 -8.912 1.00 0.00 H new ATOM 100 N TRP A 572 0.506 -1.619 -6.783 1.00 0.00 N ATOM 101 CA TRP A 572 -0.650 -2.507 -6.744 1.00 0.00 C ATOM 102 C TRP A 572 -1.936 -1.694 -6.625 1.00 0.00 C ATOM 103 O TRP A 572 -2.073 -0.861 -5.729 1.00 0.00 O ATOM 104 CB TRP A 572 -0.526 -3.491 -5.569 1.00 0.00 C ATOM 105 CG TRP A 572 -1.842 -3.882 -4.959 1.00 0.00 C ATOM 106 CD1 TRP A 572 -2.623 -4.948 -5.303 1.00 0.00 C ATOM 107 CD2 TRP A 572 -2.532 -3.204 -3.903 1.00 0.00 C ATOM 108 NE1 TRP A 572 -3.757 -4.973 -4.526 1.00 0.00 N ATOM 109 CE2 TRP A 572 -3.724 -3.911 -3.659 1.00 0.00 C ATOM 110 CE3 TRP A 572 -2.256 -2.065 -3.141 1.00 0.00 C ATOM 111 CZ2 TRP A 572 -4.637 -3.515 -2.683 1.00 0.00 C ATOM 112 CZ3 TRP A 572 -3.164 -1.675 -2.175 1.00 0.00 C ATOM 113 CH2 TRP A 572 -4.341 -2.400 -1.953 1.00 0.00 C ATOM 0 H TRP A 572 0.588 -1.001 -5.976 1.00 0.00 H new ATOM 0 HA TRP A 572 -0.685 -3.078 -7.672 1.00 0.00 H new ATOM 0 HB2 TRP A 572 -0.015 -4.390 -5.914 1.00 0.00 H new ATOM 0 HB3 TRP A 572 0.102 -3.044 -4.798 1.00 0.00 H new ATOM 0 HD1 TRP A 572 -2.385 -5.667 -6.073 1.00 0.00 H new ATOM 0 HE1 TRP A 572 -4.501 -5.668 -4.585 1.00 0.00 H new ATOM 0 HE3 TRP A 572 -1.350 -1.500 -3.304 1.00 0.00 H new ATOM 0 HZ2 TRP A 572 -5.547 -4.071 -2.510 1.00 0.00 H new ATOM 0 HZ3 TRP A 572 -2.962 -0.796 -1.581 1.00 0.00 H new ATOM 0 HH2 TRP A 572 -5.029 -2.070 -1.188 1.00 0.00 H new ATOM 124 N THR A 573 -2.878 -1.941 -7.528 1.00 0.00 N ATOM 125 CA THR A 573 -4.146 -1.227 -7.509 1.00 0.00 C ATOM 126 C THR A 573 -5.179 -1.980 -6.681 1.00 0.00 C ATOM 127 O THR A 573 -5.546 -3.110 -7.001 1.00 0.00 O ATOM 128 CB THR A 573 -4.669 -1.015 -8.930 1.00 0.00 C ATOM 129 OG1 THR A 573 -3.627 -0.591 -9.791 1.00 0.00 O ATOM 130 CG2 THR A 573 -5.778 0.012 -9.008 1.00 0.00 C ATOM 0 H THR A 573 -2.787 -2.627 -8.278 1.00 0.00 H new ATOM 0 HA THR A 573 -3.975 -0.253 -7.050 1.00 0.00 H new ATOM 0 HB THR A 573 -5.066 -1.981 -9.241 1.00 0.00 H new ATOM 0 HG1 THR A 573 -3.982 -0.463 -10.695 1.00 0.00 H new ATOM 0 HG21 THR A 573 -6.105 0.116 -10.042 1.00 0.00 H new ATOM 0 HG22 THR A 573 -6.617 -0.312 -8.393 1.00 0.00 H new ATOM 0 HG23 THR A 573 -5.411 0.972 -8.645 1.00 0.00 H new ATOM 138 N ALA A 574 -5.644 -1.342 -5.613 1.00 0.00 N ATOM 139 CA ALA A 574 -6.635 -1.945 -4.734 1.00 0.00 C ATOM 140 C ALA A 574 -7.948 -2.180 -5.471 1.00 0.00 C ATOM 141 O ALA A 574 -8.666 -1.235 -5.794 1.00 0.00 O ATOM 142 CB ALA A 574 -6.860 -1.065 -3.513 1.00 0.00 C ATOM 0 H ALA A 574 -5.349 -0.406 -5.336 1.00 0.00 H new ATOM 0 HA ALA A 574 -6.256 -2.912 -4.405 1.00 0.00 H new ATOM 0 HB1 ALA A 574 -7.603 -1.527 -2.863 1.00 0.00 H new ATOM 0 HB2 ALA A 574 -5.923 -0.952 -2.968 1.00 0.00 H new ATOM 0 HB3 ALA A 574 -7.215 -0.085 -3.831 1.00 0.00 H new ATOM 148 N THR A 575 -8.263 -3.443 -5.730 1.00 0.00 N ATOM 149 CA THR A 575 -9.499 -3.788 -6.421 1.00 0.00 C ATOM 150 C THR A 575 -10.698 -3.525 -5.515 1.00 0.00 C ATOM 151 O THR A 575 -11.795 -3.221 -5.985 1.00 0.00 O ATOM 152 CB THR A 575 -9.476 -5.253 -6.857 1.00 0.00 C ATOM 153 OG1 THR A 575 -8.911 -6.070 -5.846 1.00 0.00 O ATOM 154 CG2 THR A 575 -8.687 -5.482 -8.128 1.00 0.00 C ATOM 0 H THR A 575 -7.683 -4.242 -5.473 1.00 0.00 H new ATOM 0 HA THR A 575 -9.587 -3.164 -7.310 1.00 0.00 H new ATOM 0 HB THR A 575 -10.517 -5.518 -7.040 1.00 0.00 H new ATOM 0 HG1 THR A 575 -8.907 -7.004 -6.144 1.00 0.00 H new ATOM 0 HG21 THR A 575 -8.709 -6.541 -8.384 1.00 0.00 H new ATOM 0 HG22 THR A 575 -9.128 -4.903 -8.939 1.00 0.00 H new ATOM 0 HG23 THR A 575 -7.655 -5.167 -7.977 1.00 0.00 H new ATOM 162 N THR A 576 -10.469 -3.632 -4.211 1.00 0.00 N ATOM 163 CA THR A 576 -11.509 -3.396 -3.219 1.00 0.00 C ATOM 164 C THR A 576 -10.978 -2.489 -2.113 1.00 0.00 C ATOM 165 O THR A 576 -9.766 -2.332 -1.962 1.00 0.00 O ATOM 166 CB THR A 576 -11.988 -4.723 -2.627 1.00 0.00 C ATOM 167 OG1 THR A 576 -10.901 -5.616 -2.455 1.00 0.00 O ATOM 168 CG2 THR A 576 -13.022 -5.421 -3.483 1.00 0.00 C ATOM 0 H THR A 576 -9.563 -3.883 -3.815 1.00 0.00 H new ATOM 0 HA THR A 576 -12.353 -2.906 -3.704 1.00 0.00 H new ATOM 0 HB THR A 576 -12.444 -4.465 -1.671 1.00 0.00 H new ATOM 0 HG1 THR A 576 -11.227 -6.458 -2.074 1.00 0.00 H new ATOM 0 HG21 THR A 576 -13.319 -6.355 -3.006 1.00 0.00 H new ATOM 0 HG22 THR A 576 -13.895 -4.778 -3.596 1.00 0.00 H new ATOM 0 HG23 THR A 576 -12.598 -5.633 -4.465 1.00 0.00 H new ATOM 176 N PRO A 577 -11.871 -1.878 -1.317 1.00 0.00 N ATOM 177 CA PRO A 577 -11.472 -0.988 -0.224 1.00 0.00 C ATOM 178 C PRO A 577 -10.383 -1.607 0.649 1.00 0.00 C ATOM 179 O PRO A 577 -10.628 -2.569 1.376 1.00 0.00 O ATOM 180 CB PRO A 577 -12.763 -0.788 0.585 1.00 0.00 C ATOM 181 CG PRO A 577 -13.761 -1.742 0.008 1.00 0.00 C ATOM 182 CD PRO A 577 -13.329 -1.999 -1.407 1.00 0.00 C ATOM 0 HA PRO A 577 -11.050 -0.055 -0.596 1.00 0.00 H new ATOM 0 HB2 PRO A 577 -12.596 -0.990 1.643 1.00 0.00 H new ATOM 0 HB3 PRO A 577 -13.116 0.240 0.509 1.00 0.00 H new ATOM 0 HG2 PRO A 577 -13.789 -2.669 0.581 1.00 0.00 H new ATOM 0 HG3 PRO A 577 -14.765 -1.319 0.037 1.00 0.00 H new ATOM 0 HD2 PRO A 577 -13.634 -2.987 -1.752 1.00 0.00 H new ATOM 0 HD3 PRO A 577 -13.755 -1.274 -2.100 1.00 0.00 H new ATOM 190 N THR A 578 -9.180 -1.048 0.567 1.00 0.00 N ATOM 191 CA THR A 578 -8.050 -1.547 1.346 1.00 0.00 C ATOM 192 C THR A 578 -7.405 -0.422 2.156 1.00 0.00 C ATOM 193 O THR A 578 -7.167 0.671 1.644 1.00 0.00 O ATOM 194 CB THR A 578 -7.017 -2.205 0.424 1.00 0.00 C ATOM 195 OG1 THR A 578 -7.562 -3.359 -0.190 1.00 0.00 O ATOM 196 CG2 THR A 578 -5.750 -2.626 1.139 1.00 0.00 C ATOM 0 H THR A 578 -8.962 -0.250 -0.030 1.00 0.00 H new ATOM 0 HA THR A 578 -8.422 -2.296 2.045 1.00 0.00 H new ATOM 0 HB THR A 578 -6.762 -1.442 -0.312 1.00 0.00 H new ATOM 0 HG1 THR A 578 -8.284 -3.096 -0.798 1.00 0.00 H new ATOM 0 HG21 THR A 578 -5.065 -3.084 0.426 1.00 0.00 H new ATOM 0 HG22 THR A 578 -5.277 -1.752 1.587 1.00 0.00 H new ATOM 0 HG23 THR A 578 -5.995 -3.346 1.920 1.00 0.00 H new ATOM 204 N TYR A 579 -7.129 -0.702 3.428 1.00 0.00 N ATOM 205 CA TYR A 579 -6.515 0.277 4.323 1.00 0.00 C ATOM 206 C TYR A 579 -4.994 0.268 4.188 1.00 0.00 C ATOM 207 O TYR A 579 -4.403 -0.731 3.777 1.00 0.00 O ATOM 208 CB TYR A 579 -6.908 -0.019 5.772 1.00 0.00 C ATOM 209 CG TYR A 579 -8.401 -0.038 5.997 1.00 0.00 C ATOM 210 CD1 TYR A 579 -9.196 1.011 5.560 1.00 0.00 C ATOM 211 CD2 TYR A 579 -9.017 -1.103 6.640 1.00 0.00 C ATOM 212 CE1 TYR A 579 -10.561 1.004 5.756 1.00 0.00 C ATOM 213 CE2 TYR A 579 -10.384 -1.121 6.842 1.00 0.00 C ATOM 214 CZ TYR A 579 -11.153 -0.065 6.397 1.00 0.00 C ATOM 215 OH TYR A 579 -12.514 -0.077 6.595 1.00 0.00 O ATOM 0 H TYR A 579 -7.322 -1.604 3.864 1.00 0.00 H new ATOM 0 HA TYR A 579 -6.878 1.266 4.043 1.00 0.00 H new ATOM 0 HB2 TYR A 579 -6.492 -0.983 6.064 1.00 0.00 H new ATOM 0 HB3 TYR A 579 -6.460 0.732 6.423 1.00 0.00 H new ATOM 0 HD1 TYR A 579 -8.737 1.849 5.057 1.00 0.00 H new ATOM 0 HD2 TYR A 579 -8.418 -1.931 6.988 1.00 0.00 H new ATOM 0 HE1 TYR A 579 -11.163 1.831 5.410 1.00 0.00 H new ATOM 0 HE2 TYR A 579 -10.848 -1.957 7.345 1.00 0.00 H new ATOM 0 HH TYR A 579 -12.770 -0.901 7.060 1.00 0.00 H new ATOM 225 N CYS A 580 -4.368 1.386 4.542 1.00 0.00 N ATOM 226 CA CYS A 580 -2.915 1.511 4.467 1.00 0.00 C ATOM 227 C CYS A 580 -2.260 1.000 5.745 1.00 0.00 C ATOM 228 O CYS A 580 -2.556 1.471 6.838 1.00 0.00 O ATOM 229 CB CYS A 580 -2.524 2.970 4.226 1.00 0.00 C ATOM 230 SG CYS A 580 -0.754 3.227 3.975 1.00 0.00 S ATOM 0 H CYS A 580 -4.845 2.220 4.884 1.00 0.00 H new ATOM 0 HA CYS A 580 -2.562 0.904 3.633 1.00 0.00 H new ATOM 0 HB2 CYS A 580 -3.061 3.339 3.353 1.00 0.00 H new ATOM 0 HB3 CYS A 580 -2.850 3.568 5.077 1.00 0.00 H new ATOM 0 HG CYS A 580 -0.442 4.447 4.299 1.00 0.00 H new ATOM 235 N TYR A 581 -1.364 0.032 5.597 1.00 0.00 N ATOM 236 CA TYR A 581 -0.664 -0.542 6.740 1.00 0.00 C ATOM 237 C TYR A 581 0.183 0.509 7.457 1.00 0.00 C ATOM 238 O TYR A 581 0.628 0.295 8.585 1.00 0.00 O ATOM 239 CB TYR A 581 0.225 -1.697 6.279 1.00 0.00 C ATOM 240 CG TYR A 581 0.105 -2.934 7.138 1.00 0.00 C ATOM 241 CD1 TYR A 581 -1.066 -3.678 7.154 1.00 0.00 C ATOM 242 CD2 TYR A 581 1.164 -3.357 7.930 1.00 0.00 C ATOM 243 CE1 TYR A 581 -1.180 -4.811 7.937 1.00 0.00 C ATOM 244 CE2 TYR A 581 1.059 -4.489 8.715 1.00 0.00 C ATOM 245 CZ TYR A 581 -0.115 -5.212 8.715 1.00 0.00 C ATOM 246 OH TYR A 581 -0.225 -6.340 9.496 1.00 0.00 O ATOM 0 H TYR A 581 -1.105 -0.372 4.697 1.00 0.00 H new ATOM 0 HA TYR A 581 -1.411 -0.913 7.442 1.00 0.00 H new ATOM 0 HB2 TYR A 581 -0.031 -1.953 5.251 1.00 0.00 H new ATOM 0 HB3 TYR A 581 1.264 -1.366 6.276 1.00 0.00 H new ATOM 0 HD1 TYR A 581 -1.902 -3.367 6.545 1.00 0.00 H new ATOM 0 HD2 TYR A 581 2.084 -2.792 7.932 1.00 0.00 H new ATOM 0 HE1 TYR A 581 -2.098 -5.379 7.939 1.00 0.00 H new ATOM 0 HE2 TYR A 581 1.892 -4.806 9.325 1.00 0.00 H new ATOM 0 HH TYR A 581 0.614 -6.485 9.981 1.00 0.00 H new ATOM 256 N GLU A 582 0.416 1.638 6.792 1.00 0.00 N ATOM 257 CA GLU A 582 1.226 2.711 7.364 1.00 0.00 C ATOM 258 C GLU A 582 0.397 3.644 8.246 1.00 0.00 C ATOM 259 O GLU A 582 0.709 3.836 9.421 1.00 0.00 O ATOM 260 CB GLU A 582 1.898 3.515 6.248 1.00 0.00 C ATOM 261 CG GLU A 582 2.873 4.566 6.757 1.00 0.00 C ATOM 262 CD GLU A 582 2.200 5.894 7.044 1.00 0.00 C ATOM 263 OE1 GLU A 582 1.124 6.152 6.464 1.00 0.00 O ATOM 264 OE2 GLU A 582 2.749 6.676 7.849 1.00 0.00 O ATOM 0 H GLU A 582 0.056 1.834 5.858 1.00 0.00 H new ATOM 0 HA GLU A 582 1.986 2.247 7.992 1.00 0.00 H new ATOM 0 HB2 GLU A 582 2.428 2.830 5.587 1.00 0.00 H new ATOM 0 HB3 GLU A 582 1.129 4.004 5.650 1.00 0.00 H new ATOM 0 HG2 GLU A 582 3.353 4.202 7.666 1.00 0.00 H new ATOM 0 HG3 GLU A 582 3.661 4.714 6.018 1.00 0.00 H new ATOM 271 N CYS A 583 -0.648 4.238 7.673 1.00 0.00 N ATOM 272 CA CYS A 583 -1.498 5.167 8.418 1.00 0.00 C ATOM 273 C CYS A 583 -2.919 4.634 8.590 1.00 0.00 C ATOM 274 O CYS A 583 -3.826 5.382 8.955 1.00 0.00 O ATOM 275 CB CYS A 583 -1.539 6.520 7.709 1.00 0.00 C ATOM 276 SG CYS A 583 -2.086 6.432 5.987 1.00 0.00 S ATOM 0 H CYS A 583 -0.926 4.095 6.702 1.00 0.00 H new ATOM 0 HA CYS A 583 -1.064 5.281 9.411 1.00 0.00 H new ATOM 0 HB2 CYS A 583 -2.205 7.186 8.257 1.00 0.00 H new ATOM 0 HB3 CYS A 583 -0.545 6.966 7.741 1.00 0.00 H new ATOM 0 HG CYS A 583 -2.090 7.625 5.471 1.00 0.00 H new ATOM 281 N GLU A 584 -3.114 3.344 8.328 1.00 0.00 N ATOM 282 CA GLU A 584 -4.432 2.726 8.459 1.00 0.00 C ATOM 283 C GLU A 584 -5.508 3.577 7.788 1.00 0.00 C ATOM 284 O GLU A 584 -6.525 3.906 8.397 1.00 0.00 O ATOM 285 CB GLU A 584 -4.775 2.521 9.937 1.00 0.00 C ATOM 286 CG GLU A 584 -3.652 1.886 10.739 1.00 0.00 C ATOM 287 CD GLU A 584 -4.157 0.892 11.766 1.00 0.00 C ATOM 288 OE1 GLU A 584 -5.174 0.220 11.492 1.00 0.00 O ATOM 289 OE2 GLU A 584 -3.538 0.787 12.846 1.00 0.00 O ATOM 0 H GLU A 584 -2.378 2.707 8.024 1.00 0.00 H new ATOM 0 HA GLU A 584 -4.401 1.758 7.960 1.00 0.00 H new ATOM 0 HB2 GLU A 584 -5.027 3.485 10.380 1.00 0.00 H new ATOM 0 HB3 GLU A 584 -5.663 1.894 10.012 1.00 0.00 H new ATOM 0 HG2 GLU A 584 -2.965 1.382 10.059 1.00 0.00 H new ATOM 0 HG3 GLU A 584 -3.085 2.668 11.244 1.00 0.00 H new ATOM 296 N GLY A 585 -5.272 3.937 6.529 1.00 0.00 N ATOM 297 CA GLY A 585 -6.227 4.752 5.803 1.00 0.00 C ATOM 298 C GLY A 585 -6.679 4.119 4.500 1.00 0.00 C ATOM 299 O GLY A 585 -5.863 3.806 3.633 1.00 0.00 O ATOM 0 H GLY A 585 -4.438 3.679 6.001 1.00 0.00 H new ATOM 0 HA2 GLY A 585 -7.097 4.931 6.434 1.00 0.00 H new ATOM 0 HA3 GLY A 585 -5.781 5.724 5.592 1.00 0.00 H new ATOM 303 N LEU A 586 -7.989 3.937 4.366 1.00 0.00 N ATOM 304 CA LEU A 586 -8.578 3.346 3.167 1.00 0.00 C ATOM 305 C LEU A 586 -7.991 3.964 1.900 1.00 0.00 C ATOM 306 O LEU A 586 -7.865 5.185 1.793 1.00 0.00 O ATOM 307 CB LEU A 586 -10.093 3.540 3.189 1.00 0.00 C ATOM 308 CG LEU A 586 -10.854 2.800 2.091 1.00 0.00 C ATOM 309 CD1 LEU A 586 -10.987 1.325 2.435 1.00 0.00 C ATOM 310 CD2 LEU A 586 -12.223 3.427 1.880 1.00 0.00 C ATOM 0 H LEU A 586 -8.670 4.193 5.081 1.00 0.00 H new ATOM 0 HA LEU A 586 -8.346 2.281 3.161 1.00 0.00 H new ATOM 0 HB2 LEU A 586 -10.472 3.213 4.157 1.00 0.00 H new ATOM 0 HB3 LEU A 586 -10.309 4.605 3.106 1.00 0.00 H new ATOM 0 HG LEU A 586 -10.290 2.884 1.162 1.00 0.00 H new ATOM 0 HD11 LEU A 586 -11.532 0.814 1.641 1.00 0.00 H new ATOM 0 HD12 LEU A 586 -9.995 0.884 2.536 1.00 0.00 H new ATOM 0 HD13 LEU A 586 -11.529 1.218 3.374 1.00 0.00 H new ATOM 0 HD21 LEU A 586 -12.753 2.888 1.094 1.00 0.00 H new ATOM 0 HD22 LEU A 586 -12.795 3.373 2.806 1.00 0.00 H new ATOM 0 HD23 LEU A 586 -12.104 4.470 1.588 1.00 0.00 H new ATOM 322 N LEU A 587 -7.635 3.114 0.941 1.00 0.00 N ATOM 323 CA LEU A 587 -7.062 3.577 -0.320 1.00 0.00 C ATOM 324 C LEU A 587 -8.144 3.742 -1.382 1.00 0.00 C ATOM 325 O LEU A 587 -7.936 3.416 -2.551 1.00 0.00 O ATOM 326 CB LEU A 587 -5.996 2.596 -0.811 1.00 0.00 C ATOM 327 CG LEU A 587 -4.711 2.562 0.023 1.00 0.00 C ATOM 328 CD1 LEU A 587 -4.628 1.274 0.827 1.00 0.00 C ATOM 329 CD2 LEU A 587 -3.489 2.714 -0.872 1.00 0.00 C ATOM 0 H LEU A 587 -7.733 2.101 1.013 1.00 0.00 H new ATOM 0 HA LEU A 587 -6.599 4.548 -0.144 1.00 0.00 H new ATOM 0 HB2 LEU A 587 -6.426 1.595 -0.828 1.00 0.00 H new ATOM 0 HB3 LEU A 587 -5.737 2.849 -1.839 1.00 0.00 H new ATOM 0 HG LEU A 587 -4.733 3.400 0.720 1.00 0.00 H new ATOM 0 HD11 LEU A 587 -3.709 1.269 1.412 1.00 0.00 H new ATOM 0 HD12 LEU A 587 -5.485 1.207 1.497 1.00 0.00 H new ATOM 0 HD13 LEU A 587 -4.631 0.421 0.149 1.00 0.00 H new ATOM 0 HD21 LEU A 587 -2.586 2.688 -0.262 1.00 0.00 H new ATOM 0 HD22 LEU A 587 -3.463 1.898 -1.594 1.00 0.00 H new ATOM 0 HD23 LEU A 587 -3.542 3.665 -1.401 1.00 0.00 H new ATOM 341 N TRP A 588 -9.299 4.251 -0.966 1.00 0.00 N ATOM 342 CA TRP A 588 -10.417 4.460 -1.879 1.00 0.00 C ATOM 343 C TRP A 588 -10.627 5.947 -2.149 1.00 0.00 C ATOM 344 O TRP A 588 -9.787 6.776 -1.798 1.00 0.00 O ATOM 345 CB TRP A 588 -11.692 3.843 -1.299 1.00 0.00 C ATOM 346 CG TRP A 588 -12.374 2.905 -2.242 1.00 0.00 C ATOM 347 CD1 TRP A 588 -13.712 2.817 -2.496 1.00 0.00 C ATOM 348 CD2 TRP A 588 -11.745 1.915 -3.059 1.00 0.00 C ATOM 349 NE1 TRP A 588 -13.952 1.834 -3.427 1.00 0.00 N ATOM 350 CE2 TRP A 588 -12.758 1.266 -3.787 1.00 0.00 C ATOM 351 CE3 TRP A 588 -10.421 1.520 -3.244 1.00 0.00 C ATOM 352 CZ2 TRP A 588 -12.483 0.241 -4.688 1.00 0.00 C ATOM 353 CZ3 TRP A 588 -10.149 0.505 -4.136 1.00 0.00 C ATOM 354 CH2 TRP A 588 -11.175 -0.125 -4.850 1.00 0.00 C ATOM 0 H TRP A 588 -9.485 4.527 -0.002 1.00 0.00 H new ATOM 0 HA TRP A 588 -10.184 3.971 -2.825 1.00 0.00 H new ATOM 0 HB2 TRP A 588 -11.445 3.309 -0.381 1.00 0.00 H new ATOM 0 HB3 TRP A 588 -12.383 4.641 -1.027 1.00 0.00 H new ATOM 0 HD1 TRP A 588 -14.471 3.430 -2.033 1.00 0.00 H new ATOM 0 HE1 TRP A 588 -14.868 1.571 -3.790 1.00 0.00 H new ATOM 0 HE3 TRP A 588 -9.623 2.001 -2.698 1.00 0.00 H new ATOM 0 HZ2 TRP A 588 -13.273 -0.247 -5.239 1.00 0.00 H new ATOM 0 HZ3 TRP A 588 -9.127 0.190 -4.287 1.00 0.00 H new ATOM 0 HH2 TRP A 588 -10.929 -0.916 -5.543 1.00 0.00 H new ATOM 401 N ARG A 592 -8.021 4.236 -6.628 1.00 0.00 N ATOM 402 CA ARG A 592 -7.897 3.019 -5.831 1.00 0.00 C ATOM 403 C ARG A 592 -6.456 2.511 -5.817 1.00 0.00 C ATOM 404 O ARG A 592 -6.062 1.764 -4.923 1.00 0.00 O ATOM 405 CB ARG A 592 -8.825 1.934 -6.378 1.00 0.00 C ATOM 406 CG ARG A 592 -8.853 1.859 -7.896 1.00 0.00 C ATOM 407 CD ARG A 592 -9.446 0.544 -8.379 1.00 0.00 C ATOM 408 NE ARG A 592 -9.415 0.433 -9.835 1.00 0.00 N ATOM 409 CZ ARG A 592 -10.160 -0.424 -10.529 1.00 0.00 C ATOM 410 NH1 ARG A 592 -10.996 -1.245 -9.904 1.00 0.00 N ATOM 411 NH2 ARG A 592 -10.070 -0.462 -11.851 1.00 0.00 N ATOM 0 HA ARG A 592 -8.185 3.258 -4.807 1.00 0.00 H new ATOM 0 HB2 ARG A 592 -8.513 0.968 -5.981 1.00 0.00 H new ATOM 0 HB3 ARG A 592 -9.836 2.116 -6.014 1.00 0.00 H new ATOM 0 HG2 ARG A 592 -9.437 2.690 -8.292 1.00 0.00 H new ATOM 0 HG3 ARG A 592 -7.841 1.967 -8.285 1.00 0.00 H new ATOM 0 HD2 ARG A 592 -8.893 -0.286 -7.940 1.00 0.00 H new ATOM 0 HD3 ARG A 592 -10.475 0.461 -8.031 1.00 0.00 H new ATOM 0 HE ARG A 592 -8.785 1.048 -10.350 1.00 0.00 H new ATOM 0 HH11 ARG A 592 -11.070 -1.221 -8.887 1.00 0.00 H new ATOM 0 HH12 ARG A 592 -11.565 -1.900 -10.441 1.00 0.00 H new ATOM 0 HH21 ARG A 592 -9.429 0.166 -12.337 1.00 0.00 H new ATOM 0 HH22 ARG A 592 -10.641 -1.119 -12.382 1.00 0.00 H new ATOM 425 N GLN A 593 -5.676 2.921 -6.819 1.00 0.00 N ATOM 426 CA GLN A 593 -4.276 2.513 -6.934 1.00 0.00 C ATOM 427 C GLN A 593 -3.561 2.560 -5.583 1.00 0.00 C ATOM 428 O GLN A 593 -3.929 3.336 -4.702 1.00 0.00 O ATOM 429 CB GLN A 593 -3.547 3.409 -7.936 1.00 0.00 C ATOM 430 CG GLN A 593 -2.357 2.737 -8.602 1.00 0.00 C ATOM 431 CD GLN A 593 -2.061 3.305 -9.976 1.00 0.00 C ATOM 432 OE1 GLN A 593 -2.091 4.519 -10.178 1.00 0.00 O ATOM 433 NE2 GLN A 593 -1.773 2.427 -10.929 1.00 0.00 N ATOM 0 H GLN A 593 -5.993 3.539 -7.566 1.00 0.00 H new ATOM 0 HA GLN A 593 -4.261 1.482 -7.287 1.00 0.00 H new ATOM 0 HB2 GLN A 593 -4.251 3.727 -8.705 1.00 0.00 H new ATOM 0 HB3 GLN A 593 -3.206 4.309 -7.424 1.00 0.00 H new ATOM 0 HG2 GLN A 593 -1.478 2.852 -7.968 1.00 0.00 H new ATOM 0 HG3 GLN A 593 -2.550 1.668 -8.689 1.00 0.00 H new ATOM 0 HE21 GLN A 593 -1.760 1.430 -10.716 1.00 0.00 H new ATOM 0 HE22 GLN A 593 -1.565 2.750 -11.874 1.00 0.00 H new ATOM 442 N GLY A 594 -2.538 1.722 -5.430 1.00 0.00 N ATOM 443 CA GLY A 594 -1.788 1.683 -4.188 1.00 0.00 C ATOM 444 C GLY A 594 -0.470 0.947 -4.327 1.00 0.00 C ATOM 445 O GLY A 594 -0.068 0.575 -5.428 1.00 0.00 O ATOM 0 H GLY A 594 -2.216 1.070 -6.145 1.00 0.00 H new ATOM 0 HA2 GLY A 594 -1.597 2.702 -3.851 1.00 0.00 H new ATOM 0 HA3 GLY A 594 -2.391 1.200 -3.419 1.00 0.00 H new ATOM 449 N MET A 595 0.201 0.740 -3.199 1.00 0.00 N ATOM 450 CA MET A 595 1.481 0.044 -3.179 1.00 0.00 C ATOM 451 C MET A 595 1.401 -1.192 -2.289 1.00 0.00 C ATOM 452 O MET A 595 0.692 -1.194 -1.284 1.00 0.00 O ATOM 453 CB MET A 595 2.576 0.982 -2.671 1.00 0.00 C ATOM 454 CG MET A 595 2.936 2.082 -3.656 1.00 0.00 C ATOM 455 SD MET A 595 3.741 1.446 -5.137 1.00 0.00 S ATOM 456 CE MET A 595 5.051 0.467 -4.408 1.00 0.00 C ATOM 0 H MET A 595 -0.123 1.047 -2.282 1.00 0.00 H new ATOM 0 HA MET A 595 1.722 -0.272 -4.194 1.00 0.00 H new ATOM 0 HB2 MET A 595 2.250 1.436 -1.735 1.00 0.00 H new ATOM 0 HB3 MET A 595 3.469 0.398 -2.448 1.00 0.00 H new ATOM 0 HG2 MET A 595 2.032 2.620 -3.941 1.00 0.00 H new ATOM 0 HG3 MET A 595 3.595 2.801 -3.168 1.00 0.00 H new ATOM 0 HE1 MET A 595 5.696 0.077 -5.196 1.00 0.00 H new ATOM 0 HE2 MET A 595 5.638 1.090 -3.733 1.00 0.00 H new ATOM 0 HE3 MET A 595 4.618 -0.363 -3.850 1.00 0.00 H new ATOM 466 N ARG A 596 2.121 -2.245 -2.661 1.00 0.00 N ATOM 467 CA ARG A 596 2.111 -3.478 -1.884 1.00 0.00 C ATOM 468 C ARG A 596 3.467 -4.176 -1.938 1.00 0.00 C ATOM 469 O ARG A 596 4.122 -4.206 -2.979 1.00 0.00 O ATOM 470 CB ARG A 596 1.012 -4.410 -2.400 1.00 0.00 C ATOM 471 CG ARG A 596 1.066 -5.823 -1.836 1.00 0.00 C ATOM 472 CD ARG A 596 0.589 -6.839 -2.859 1.00 0.00 C ATOM 473 NE ARG A 596 1.211 -8.147 -2.663 1.00 0.00 N ATOM 474 CZ ARG A 596 1.272 -9.087 -3.603 1.00 0.00 C ATOM 475 NH1 ARG A 596 0.749 -8.872 -4.804 1.00 0.00 N ATOM 476 NH2 ARG A 596 1.858 -10.248 -3.341 1.00 0.00 N ATOM 0 H ARG A 596 2.715 -2.270 -3.490 1.00 0.00 H new ATOM 0 HA ARG A 596 1.907 -3.225 -0.844 1.00 0.00 H new ATOM 0 HB2 ARG A 596 0.042 -3.974 -2.161 1.00 0.00 H new ATOM 0 HB3 ARG A 596 1.079 -4.463 -3.487 1.00 0.00 H new ATOM 0 HG2 ARG A 596 2.086 -6.058 -1.534 1.00 0.00 H new ATOM 0 HG3 ARG A 596 0.446 -5.885 -0.941 1.00 0.00 H new ATOM 0 HD2 ARG A 596 -0.494 -6.939 -2.793 1.00 0.00 H new ATOM 0 HD3 ARG A 596 0.815 -6.477 -3.862 1.00 0.00 H new ATOM 0 HE ARG A 596 1.622 -8.351 -1.752 1.00 0.00 H new ATOM 0 HH11 ARG A 596 0.297 -7.982 -5.011 1.00 0.00 H new ATOM 0 HH12 ARG A 596 0.800 -9.597 -5.520 1.00 0.00 H new ATOM 0 HH21 ARG A 596 2.261 -10.419 -2.420 1.00 0.00 H new ATOM 0 HH22 ARG A 596 1.905 -10.969 -4.061 1.00 0.00 H new ATOM 490 N CYS A 597 3.872 -4.746 -0.809 1.00 0.00 N ATOM 491 CA CYS A 597 5.142 -5.459 -0.724 1.00 0.00 C ATOM 492 C CYS A 597 5.021 -6.843 -1.354 1.00 0.00 C ATOM 493 O CYS A 597 3.980 -7.494 -1.249 1.00 0.00 O ATOM 494 CB CYS A 597 5.579 -5.582 0.737 1.00 0.00 C ATOM 495 SG CYS A 597 7.143 -6.459 0.972 1.00 0.00 S ATOM 0 H CYS A 597 3.339 -4.729 0.061 1.00 0.00 H new ATOM 0 HA CYS A 597 5.895 -4.893 -1.272 1.00 0.00 H new ATOM 0 HB2 CYS A 597 5.668 -4.583 1.163 1.00 0.00 H new ATOM 0 HB3 CYS A 597 4.798 -6.098 1.296 1.00 0.00 H new ATOM 0 HG CYS A 597 8.095 -5.820 0.359 1.00 0.00 H new ATOM 500 N THR A 598 6.088 -7.291 -2.006 1.00 0.00 N ATOM 501 CA THR A 598 6.097 -8.601 -2.649 1.00 0.00 C ATOM 502 C THR A 598 6.796 -9.628 -1.768 1.00 0.00 C ATOM 503 O THR A 598 7.420 -10.566 -2.263 1.00 0.00 O ATOM 504 CB THR A 598 6.792 -8.525 -4.011 1.00 0.00 C ATOM 505 OG1 THR A 598 8.196 -8.434 -3.852 1.00 0.00 O ATOM 506 CG2 THR A 598 6.348 -7.345 -4.847 1.00 0.00 C ATOM 0 H THR A 598 6.958 -6.767 -2.104 1.00 0.00 H new ATOM 0 HA THR A 598 5.063 -8.912 -2.797 1.00 0.00 H new ATOM 0 HB THR A 598 6.510 -9.442 -4.529 1.00 0.00 H new ATOM 0 HG1 THR A 598 8.623 -8.388 -4.733 1.00 0.00 H new ATOM 0 HG21 THR A 598 6.880 -7.352 -5.798 1.00 0.00 H new ATOM 0 HG22 THR A 598 5.276 -7.412 -5.030 1.00 0.00 H new ATOM 0 HG23 THR A 598 6.568 -6.419 -4.315 1.00 0.00 H new ATOM 514 N GLU A 599 6.692 -9.438 -0.458 1.00 0.00 N ATOM 515 CA GLU A 599 7.320 -10.342 0.499 1.00 0.00 C ATOM 516 C GLU A 599 6.414 -10.589 1.702 1.00 0.00 C ATOM 517 O GLU A 599 6.315 -11.713 2.194 1.00 0.00 O ATOM 518 CB GLU A 599 8.662 -9.775 0.968 1.00 0.00 C ATOM 519 CG GLU A 599 9.416 -9.015 -0.111 1.00 0.00 C ATOM 520 CD GLU A 599 10.917 -9.039 0.098 1.00 0.00 C ATOM 521 OE1 GLU A 599 11.354 -9.329 1.232 1.00 0.00 O ATOM 522 OE2 GLU A 599 11.656 -8.768 -0.872 1.00 0.00 O ATOM 0 H GLU A 599 6.178 -8.666 -0.034 1.00 0.00 H new ATOM 0 HA GLU A 599 7.489 -11.294 -0.005 1.00 0.00 H new ATOM 0 HB2 GLU A 599 8.489 -9.110 1.815 1.00 0.00 H new ATOM 0 HB3 GLU A 599 9.286 -10.593 1.327 1.00 0.00 H new ATOM 0 HG2 GLU A 599 9.182 -9.446 -1.084 1.00 0.00 H new ATOM 0 HG3 GLU A 599 9.072 -7.981 -0.129 1.00 0.00 H new ATOM 529 N CYS A 600 5.757 -9.534 2.175 1.00 0.00 N ATOM 530 CA CYS A 600 4.865 -9.646 3.324 1.00 0.00 C ATOM 531 C CYS A 600 3.408 -9.471 2.908 1.00 0.00 C ATOM 532 O CYS A 600 2.496 -9.857 3.638 1.00 0.00 O ATOM 533 CB CYS A 600 5.231 -8.604 4.384 1.00 0.00 C ATOM 534 SG CYS A 600 7.007 -8.442 4.682 1.00 0.00 S ATOM 0 H CYS A 600 5.825 -8.595 1.782 1.00 0.00 H new ATOM 0 HA CYS A 600 4.985 -10.644 3.745 1.00 0.00 H new ATOM 0 HB2 CYS A 600 4.836 -7.636 4.077 1.00 0.00 H new ATOM 0 HB3 CYS A 600 4.739 -8.867 5.321 1.00 0.00 H new ATOM 0 HG CYS A 600 7.214 -7.536 5.591 1.00 0.00 H new ATOM 539 N GLY A 601 3.195 -8.882 1.735 1.00 0.00 N ATOM 540 CA GLY A 601 1.844 -8.666 1.253 1.00 0.00 C ATOM 541 C GLY A 601 1.258 -7.351 1.732 1.00 0.00 C ATOM 542 O GLY A 601 0.155 -6.976 1.330 1.00 0.00 O ATOM 0 H GLY A 601 3.932 -8.552 1.112 1.00 0.00 H new ATOM 0 HA2 GLY A 601 1.844 -8.684 0.163 1.00 0.00 H new ATOM 0 HA3 GLY A 601 1.208 -9.486 1.586 1.00 0.00 H new ATOM 546 N VAL A 602 1.993 -6.646 2.591 1.00 0.00 N ATOM 547 CA VAL A 602 1.533 -5.368 3.120 1.00 0.00 C ATOM 548 C VAL A 602 1.174 -4.406 1.992 1.00 0.00 C ATOM 549 O VAL A 602 1.824 -4.393 0.949 1.00 0.00 O ATOM 550 CB VAL A 602 2.602 -4.713 4.020 1.00 0.00 C ATOM 551 CG1 VAL A 602 3.856 -4.378 3.222 1.00 0.00 C ATOM 552 CG2 VAL A 602 2.042 -3.470 4.694 1.00 0.00 C ATOM 0 H VAL A 602 2.908 -6.940 2.933 1.00 0.00 H new ATOM 0 HA VAL A 602 0.644 -5.573 3.717 1.00 0.00 H new ATOM 0 HB VAL A 602 2.880 -5.428 4.794 1.00 0.00 H new ATOM 0 HG11 VAL A 602 4.593 -3.918 3.879 1.00 0.00 H new ATOM 0 HG12 VAL A 602 4.270 -5.291 2.795 1.00 0.00 H new ATOM 0 HG13 VAL A 602 3.602 -3.685 2.420 1.00 0.00 H new ATOM 0 HG21 VAL A 602 2.809 -3.021 5.325 1.00 0.00 H new ATOM 0 HG22 VAL A 602 1.731 -2.753 3.934 1.00 0.00 H new ATOM 0 HG23 VAL A 602 1.183 -3.744 5.307 1.00 0.00 H new ATOM 562 N LYS A 603 0.138 -3.602 2.208 1.00 0.00 N ATOM 563 CA LYS A 603 -0.298 -2.639 1.204 1.00 0.00 C ATOM 564 C LYS A 603 -0.368 -1.235 1.797 1.00 0.00 C ATOM 565 O LYS A 603 -0.787 -1.053 2.939 1.00 0.00 O ATOM 566 CB LYS A 603 -1.662 -3.033 0.638 1.00 0.00 C ATOM 567 CG LYS A 603 -1.817 -4.528 0.419 1.00 0.00 C ATOM 568 CD LYS A 603 -2.191 -4.853 -1.019 1.00 0.00 C ATOM 569 CE LYS A 603 -3.345 -5.839 -1.087 1.00 0.00 C ATOM 570 NZ LYS A 603 -2.915 -7.223 -0.743 1.00 0.00 N ATOM 0 H LYS A 603 -0.413 -3.598 3.066 1.00 0.00 H new ATOM 0 HA LYS A 603 0.433 -2.641 0.395 1.00 0.00 H new ATOM 0 HB2 LYS A 603 -2.442 -2.691 1.318 1.00 0.00 H new ATOM 0 HB3 LYS A 603 -1.816 -2.517 -0.310 1.00 0.00 H new ATOM 0 HG2 LYS A 603 -0.885 -5.031 0.675 1.00 0.00 H new ATOM 0 HG3 LYS A 603 -2.583 -4.916 1.090 1.00 0.00 H new ATOM 0 HD2 LYS A 603 -2.464 -3.936 -1.541 1.00 0.00 H new ATOM 0 HD3 LYS A 603 -1.326 -5.268 -1.536 1.00 0.00 H new ATOM 0 HE2 LYS A 603 -4.133 -5.523 -0.403 1.00 0.00 H new ATOM 0 HE3 LYS A 603 -3.771 -5.830 -2.090 1.00 0.00 H new ATOM 0 HZ1 LYS A 603 -3.731 -7.865 -0.801 1.00 0.00 H new ATOM 0 HZ2 LYS A 603 -2.181 -7.535 -1.411 1.00 0.00 H new ATOM 0 HZ3 LYS A 603 -2.532 -7.237 0.224 1.00 0.00 H new ATOM 584 N CYS A 604 0.053 -0.251 1.013 1.00 0.00 N ATOM 585 CA CYS A 604 0.047 1.139 1.460 1.00 0.00 C ATOM 586 C CYS A 604 -0.187 2.090 0.292 1.00 0.00 C ATOM 587 O CYS A 604 -0.296 1.662 -0.856 1.00 0.00 O ATOM 588 CB CYS A 604 1.367 1.483 2.159 1.00 0.00 C ATOM 589 SG CYS A 604 2.781 0.492 1.618 1.00 0.00 S ATOM 0 H CYS A 604 0.403 -0.388 0.065 1.00 0.00 H new ATOM 0 HA CYS A 604 -0.772 1.258 2.169 1.00 0.00 H new ATOM 0 HB2 CYS A 604 1.591 2.536 1.988 1.00 0.00 H new ATOM 0 HB3 CYS A 604 1.239 1.354 3.234 1.00 0.00 H new ATOM 0 HG CYS A 604 3.004 -0.454 2.482 1.00 0.00 H new ATOM 595 N HIS A 605 -0.251 3.383 0.592 1.00 0.00 N ATOM 596 CA HIS A 605 -0.458 4.396 -0.433 1.00 0.00 C ATOM 597 C HIS A 605 0.823 4.605 -1.237 1.00 0.00 C ATOM 598 O HIS A 605 1.820 3.916 -1.019 1.00 0.00 O ATOM 599 CB HIS A 605 -0.905 5.714 0.207 1.00 0.00 C ATOM 600 CG HIS A 605 -2.317 5.690 0.712 1.00 0.00 C ATOM 601 ND1 HIS A 605 -2.641 5.595 2.050 1.00 0.00 N ATOM 602 CD2 HIS A 605 -3.498 5.750 0.049 1.00 0.00 C ATOM 603 CE1 HIS A 605 -3.954 5.597 2.188 1.00 0.00 C ATOM 604 NE2 HIS A 605 -4.498 5.692 0.989 1.00 0.00 N ATOM 0 H HIS A 605 -0.162 3.753 1.538 1.00 0.00 H new ATOM 0 HA HIS A 605 -1.241 4.053 -1.109 1.00 0.00 H new ATOM 0 HB2 HIS A 605 -0.236 5.951 1.035 1.00 0.00 H new ATOM 0 HB3 HIS A 605 -0.804 6.516 -0.524 1.00 0.00 H new ATOM 0 HD1 HIS A 605 -1.969 5.533 2.815 1.00 0.00 H new ATOM 0 HD2 HIS A 605 -3.628 5.829 -1.020 1.00 0.00 H new ATOM 0 HE1 HIS A 605 -4.491 5.532 3.123 1.00 0.00 H new ATOM 612 N GLU A 606 0.795 5.552 -2.169 1.00 0.00 N ATOM 613 CA GLU A 606 1.958 5.837 -3.004 1.00 0.00 C ATOM 614 C GLU A 606 3.050 6.550 -2.210 1.00 0.00 C ATOM 615 O GLU A 606 4.240 6.320 -2.428 1.00 0.00 O ATOM 616 CB GLU A 606 1.552 6.687 -4.208 1.00 0.00 C ATOM 617 CG GLU A 606 2.334 6.365 -5.471 1.00 0.00 C ATOM 618 CD GLU A 606 3.453 7.355 -5.731 1.00 0.00 C ATOM 619 OE1 GLU A 606 3.157 8.558 -5.892 1.00 0.00 O ATOM 620 OE2 GLU A 606 4.626 6.927 -5.775 1.00 0.00 O ATOM 0 H GLU A 606 -0.019 6.135 -2.365 1.00 0.00 H new ATOM 0 HA GLU A 606 2.357 4.885 -3.354 1.00 0.00 H new ATOM 0 HB2 GLU A 606 0.489 6.543 -4.402 1.00 0.00 H new ATOM 0 HB3 GLU A 606 1.692 7.740 -3.963 1.00 0.00 H new ATOM 0 HG2 GLU A 606 2.753 5.362 -5.389 1.00 0.00 H new ATOM 0 HG3 GLU A 606 1.654 6.358 -6.323 1.00 0.00 H new ATOM 627 N LYS A 607 2.643 7.419 -1.292 1.00 0.00 N ATOM 628 CA LYS A 607 3.593 8.164 -0.471 1.00 0.00 C ATOM 629 C LYS A 607 3.909 7.409 0.817 1.00 0.00 C ATOM 630 O LYS A 607 5.069 7.281 1.212 1.00 0.00 O ATOM 631 CB LYS A 607 3.039 9.551 -0.137 1.00 0.00 C ATOM 632 CG LYS A 607 2.291 10.205 -1.288 1.00 0.00 C ATOM 633 CD LYS A 607 3.245 10.698 -2.364 1.00 0.00 C ATOM 634 CE LYS A 607 2.542 10.856 -3.702 1.00 0.00 C ATOM 635 NZ LYS A 607 3.224 11.851 -4.575 1.00 0.00 N ATOM 0 H LYS A 607 1.663 7.626 -1.097 1.00 0.00 H new ATOM 0 HA LYS A 607 4.514 8.277 -1.043 1.00 0.00 H new ATOM 0 HB2 LYS A 607 2.369 9.468 0.719 1.00 0.00 H new ATOM 0 HB3 LYS A 607 3.863 10.199 0.164 1.00 0.00 H new ATOM 0 HG2 LYS A 607 1.591 9.491 -1.721 1.00 0.00 H new ATOM 0 HG3 LYS A 607 1.702 11.041 -0.912 1.00 0.00 H new ATOM 0 HD2 LYS A 607 3.673 11.654 -2.062 1.00 0.00 H new ATOM 0 HD3 LYS A 607 4.073 9.996 -2.467 1.00 0.00 H new ATOM 0 HE2 LYS A 607 2.507 9.892 -4.209 1.00 0.00 H new ATOM 0 HE3 LYS A 607 1.510 11.166 -3.535 1.00 0.00 H new ATOM 0 HZ1 LYS A 607 2.713 11.929 -5.478 1.00 0.00 H new ATOM 0 HZ2 LYS A 607 3.235 12.777 -4.102 1.00 0.00 H new ATOM 0 HZ3 LYS A 607 4.201 11.543 -4.756 1.00 0.00 H new ATOM 649 N CYS A 608 2.865 6.914 1.471 1.00 0.00 N ATOM 650 CA CYS A 608 3.021 6.175 2.717 1.00 0.00 C ATOM 651 C CYS A 608 3.922 4.958 2.532 1.00 0.00 C ATOM 652 O CYS A 608 4.540 4.486 3.487 1.00 0.00 O ATOM 653 CB CYS A 608 1.654 5.745 3.246 1.00 0.00 C ATOM 654 SG CYS A 608 0.479 7.108 3.422 1.00 0.00 S ATOM 0 H CYS A 608 1.899 7.012 1.158 1.00 0.00 H new ATOM 0 HA CYS A 608 3.495 6.835 3.444 1.00 0.00 H new ATOM 0 HB2 CYS A 608 1.232 4.999 2.573 1.00 0.00 H new ATOM 0 HB3 CYS A 608 1.785 5.263 4.215 1.00 0.00 H new ATOM 0 HG CYS A 608 -0.397 6.811 4.335 1.00 0.00 H new ATOM 659 N GLN A 609 4.002 4.455 1.302 1.00 0.00 N ATOM 660 CA GLN A 609 4.839 3.296 1.011 1.00 0.00 C ATOM 661 C GLN A 609 6.289 3.574 1.393 1.00 0.00 C ATOM 662 O GLN A 609 7.026 2.666 1.777 1.00 0.00 O ATOM 663 CB GLN A 609 4.746 2.922 -0.469 1.00 0.00 C ATOM 664 CG GLN A 609 5.297 3.986 -1.405 1.00 0.00 C ATOM 665 CD GLN A 609 6.589 3.561 -2.076 1.00 0.00 C ATOM 666 OE1 GLN A 609 7.574 3.244 -1.410 1.00 0.00 O ATOM 667 NE2 GLN A 609 6.590 3.554 -3.404 1.00 0.00 N ATOM 0 H GLN A 609 3.501 4.830 0.497 1.00 0.00 H new ATOM 0 HA GLN A 609 4.476 2.457 1.605 1.00 0.00 H new ATOM 0 HB2 GLN A 609 5.287 1.990 -0.634 1.00 0.00 H new ATOM 0 HB3 GLN A 609 3.703 2.733 -0.722 1.00 0.00 H new ATOM 0 HG2 GLN A 609 4.553 4.213 -2.169 1.00 0.00 H new ATOM 0 HG3 GLN A 609 5.469 4.905 -0.844 1.00 0.00 H new ATOM 0 HE21 GLN A 609 5.750 3.824 -3.916 1.00 0.00 H new ATOM 0 HE22 GLN A 609 7.430 3.278 -3.912 1.00 0.00 H new ATOM 676 N ASP A 610 6.685 4.838 1.296 1.00 0.00 N ATOM 677 CA ASP A 610 8.040 5.242 1.644 1.00 0.00 C ATOM 678 C ASP A 610 8.136 5.542 3.136 1.00 0.00 C ATOM 679 O ASP A 610 9.181 5.340 3.755 1.00 0.00 O ATOM 680 CB ASP A 610 8.454 6.473 0.835 1.00 0.00 C ATOM 681 CG ASP A 610 8.334 6.250 -0.659 1.00 0.00 C ATOM 682 OD1 ASP A 610 8.972 5.306 -1.171 1.00 0.00 O ATOM 683 OD2 ASP A 610 7.601 7.018 -1.317 1.00 0.00 O ATOM 0 H ASP A 610 6.086 5.600 0.979 1.00 0.00 H new ATOM 0 HA ASP A 610 8.717 4.422 1.405 1.00 0.00 H new ATOM 0 HB2 ASP A 610 7.832 7.320 1.124 1.00 0.00 H new ATOM 0 HB3 ASP A 610 9.484 6.735 1.079 1.00 0.00 H new ATOM 688 N LEU A 611 7.034 6.022 3.707 1.00 0.00 N ATOM 689 CA LEU A 611 6.990 6.348 5.128 1.00 0.00 C ATOM 690 C LEU A 611 6.927 5.082 5.978 1.00 0.00 C ATOM 691 O LEU A 611 7.445 5.046 7.093 1.00 0.00 O ATOM 692 CB LEU A 611 5.781 7.236 5.431 1.00 0.00 C ATOM 693 CG LEU A 611 5.775 8.583 4.707 1.00 0.00 C ATOM 694 CD1 LEU A 611 4.350 9.077 4.503 1.00 0.00 C ATOM 695 CD2 LEU A 611 6.593 9.607 5.481 1.00 0.00 C ATOM 0 H LEU A 611 6.161 6.193 3.207 1.00 0.00 H new ATOM 0 HA LEU A 611 7.904 6.887 5.378 1.00 0.00 H new ATOM 0 HB2 LEU A 611 4.874 6.693 5.165 1.00 0.00 H new ATOM 0 HB3 LEU A 611 5.741 7.417 6.505 1.00 0.00 H new ATOM 0 HG LEU A 611 6.232 8.448 3.727 1.00 0.00 H new ATOM 0 HD11 LEU A 611 4.368 10.037 3.986 1.00 0.00 H new ATOM 0 HD12 LEU A 611 3.796 8.353 3.905 1.00 0.00 H new ATOM 0 HD13 LEU A 611 3.864 9.195 5.471 1.00 0.00 H new ATOM 0 HD21 LEU A 611 6.578 10.560 4.952 1.00 0.00 H new ATOM 0 HD22 LEU A 611 6.166 9.738 6.475 1.00 0.00 H new ATOM 0 HD23 LEU A 611 7.622 9.258 5.571 1.00 0.00 H new