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 597 CYS SG : rot 65:sc= 0.0802 USER MOD Set 1.2: A 600 CYS SG : rot 180:sc= 0 USER MOD Set 2.1: A 595 MET CE :methyl -167:sc= -6.46! (180deg=-7.3!) USER MOD Set 2.2: A 609 GLN : amide:sc= -0.248 K(o=-6.7,f=-9.4) USER MOD Set 3.1: A 580 CYS SG : rot -171:sc= -0.951 USER MOD Set 3.2: A 583 CYS SG : rot -98:sc= 0.626 USER MOD Set 3.3: A 605 HIS : no HE2:sc= -3.64 K(o=-2.8,f=-4.4!) USER MOD Set 3.4: A 608 CYS SG : rot -55:sc= 1.15 USER MOD Set 4.1: A 573 THR OG1 : rot 180:sc= 0 USER MOD Set 4.2: A 593 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Set 5.1: A 568 ASN : amide:sc= 0 X(o=0.46,f=0.067) USER MOD Set 5.2: A 598 THR OG1 : rot 69:sc= 0.456 USER MOD Single : A 575 THR OG1 : rot 180:sc= 0.00571 USER MOD Single : A 576 THR OG1 : rot 180:sc= 0 USER MOD Single : A 578 THR OG1 : rot 64:sc= 0.738 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 -79:sc= -1.03 USER MOD Single : A 607 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 35 N ASN A 568 9.623 -4.823 -0.454 1.00 0.00 N ATOM 36 CA ASN A 568 9.640 -4.653 -1.901 1.00 0.00 C ATOM 37 C ASN A 568 8.294 -4.124 -2.383 1.00 0.00 C ATOM 38 O ASN A 568 7.589 -4.784 -3.147 1.00 0.00 O ATOM 39 CB ASN A 568 9.963 -5.979 -2.592 1.00 0.00 C ATOM 40 CG ASN A 568 10.746 -5.788 -3.875 1.00 0.00 C ATOM 41 OD1 ASN A 568 11.877 -5.300 -3.859 1.00 0.00 O ATOM 42 ND2 ASN A 568 10.148 -6.172 -4.997 1.00 0.00 N ATOM 0 HA ASN A 568 10.415 -3.931 -2.157 1.00 0.00 H new ATOM 0 HB2 ASN A 568 10.535 -6.610 -1.912 1.00 0.00 H new ATOM 0 HB3 ASN A 568 9.035 -6.506 -2.812 1.00 0.00 H new ATOM 0 HD21 ASN A 568 10.627 -6.067 -5.892 1.00 0.00 H new ATOM 0 HD22 ASN A 568 9.210 -6.571 -4.964 1.00 0.00 H new ATOM 49 N PHE A 569 7.940 -2.933 -1.917 1.00 0.00 N ATOM 50 CA PHE A 569 6.675 -2.312 -2.280 1.00 0.00 C ATOM 51 C PHE A 569 6.587 -2.066 -3.781 1.00 0.00 C ATOM 52 O PHE A 569 7.372 -1.305 -4.346 1.00 0.00 O ATOM 53 CB PHE A 569 6.500 -0.994 -1.526 1.00 0.00 C ATOM 54 CG PHE A 569 6.049 -1.175 -0.105 1.00 0.00 C ATOM 55 CD1 PHE A 569 4.823 -1.754 0.177 1.00 0.00 C ATOM 56 CD2 PHE A 569 6.851 -0.764 0.947 1.00 0.00 C ATOM 57 CE1 PHE A 569 4.405 -1.920 1.484 1.00 0.00 C ATOM 58 CE2 PHE A 569 6.438 -0.927 2.256 1.00 0.00 C ATOM 59 CZ PHE A 569 5.213 -1.506 2.524 1.00 0.00 C ATOM 0 H PHE A 569 8.515 -2.377 -1.284 1.00 0.00 H new ATOM 0 HA PHE A 569 5.875 -2.998 -2.002 1.00 0.00 H new ATOM 0 HB2 PHE A 569 7.446 -0.452 -1.533 1.00 0.00 H new ATOM 0 HB3 PHE A 569 5.774 -0.376 -2.054 1.00 0.00 H new ATOM 0 HD1 PHE A 569 4.187 -2.079 -0.633 1.00 0.00 H new ATOM 0 HD2 PHE A 569 7.810 -0.311 0.742 1.00 0.00 H new ATOM 0 HE1 PHE A 569 3.447 -2.373 1.691 1.00 0.00 H new ATOM 0 HE2 PHE A 569 7.072 -0.602 3.068 1.00 0.00 H new ATOM 0 HZ PHE A 569 4.888 -1.635 3.546 1.00 0.00 H new ATOM 69 N GLU A 570 5.617 -2.712 -4.417 1.00 0.00 N ATOM 70 CA GLU A 570 5.404 -2.563 -5.849 1.00 0.00 C ATOM 71 C GLU A 570 4.061 -1.894 -6.113 1.00 0.00 C ATOM 72 O GLU A 570 3.157 -1.952 -5.279 1.00 0.00 O ATOM 73 CB GLU A 570 5.460 -3.927 -6.542 1.00 0.00 C ATOM 74 CG GLU A 570 4.304 -4.846 -6.178 1.00 0.00 C ATOM 75 CD GLU A 570 3.409 -5.158 -7.362 1.00 0.00 C ATOM 76 OE1 GLU A 570 2.910 -4.205 -7.996 1.00 0.00 O ATOM 77 OE2 GLU A 570 3.209 -6.355 -7.656 1.00 0.00 O ATOM 0 H GLU A 570 4.963 -3.347 -3.959 1.00 0.00 H new ATOM 0 HA GLU A 570 6.196 -1.934 -6.255 1.00 0.00 H new ATOM 0 HB2 GLU A 570 5.466 -3.776 -7.621 1.00 0.00 H new ATOM 0 HB3 GLU A 570 6.398 -4.418 -6.283 1.00 0.00 H new ATOM 0 HG2 GLU A 570 4.699 -5.777 -5.771 1.00 0.00 H new ATOM 0 HG3 GLU A 570 3.710 -4.381 -5.391 1.00 0.00 H new ATOM 84 N VAL A 571 3.932 -1.255 -7.268 1.00 0.00 N ATOM 85 CA VAL A 571 2.693 -0.577 -7.619 1.00 0.00 C ATOM 86 C VAL A 571 1.534 -1.563 -7.713 1.00 0.00 C ATOM 87 O VAL A 571 1.426 -2.323 -8.676 1.00 0.00 O ATOM 88 CB VAL A 571 2.822 0.180 -8.954 1.00 0.00 C ATOM 89 CG1 VAL A 571 1.592 1.039 -9.203 1.00 0.00 C ATOM 90 CG2 VAL A 571 4.086 1.027 -8.967 1.00 0.00 C ATOM 0 H VAL A 571 4.666 -1.192 -7.974 1.00 0.00 H new ATOM 0 HA VAL A 571 2.491 0.141 -6.824 1.00 0.00 H new ATOM 0 HB VAL A 571 2.894 -0.551 -9.760 1.00 0.00 H new ATOM 0 HG11 VAL A 571 1.702 1.566 -10.151 1.00 0.00 H new ATOM 0 HG12 VAL A 571 0.707 0.404 -9.241 1.00 0.00 H new ATOM 0 HG13 VAL A 571 1.485 1.763 -8.396 1.00 0.00 H new ATOM 0 HG21 VAL A 571 4.161 1.555 -9.918 1.00 0.00 H new ATOM 0 HG22 VAL A 571 4.048 1.750 -8.153 1.00 0.00 H new ATOM 0 HG23 VAL A 571 4.957 0.383 -8.840 1.00 0.00 H new ATOM 100 N TRP A 572 0.669 -1.542 -6.704 1.00 0.00 N ATOM 101 CA TRP A 572 -0.488 -2.429 -6.664 1.00 0.00 C ATOM 102 C TRP A 572 -1.776 -1.616 -6.577 1.00 0.00 C ATOM 103 O TRP A 572 -1.888 -0.699 -5.765 1.00 0.00 O ATOM 104 CB TRP A 572 -0.377 -3.391 -5.470 1.00 0.00 C ATOM 105 CG TRP A 572 -1.701 -3.790 -4.882 1.00 0.00 C ATOM 106 CD1 TRP A 572 -2.471 -4.859 -5.239 1.00 0.00 C ATOM 107 CD2 TRP A 572 -2.410 -3.116 -3.835 1.00 0.00 C ATOM 108 NE1 TRP A 572 -3.616 -4.892 -4.478 1.00 0.00 N ATOM 109 CE2 TRP A 572 -3.602 -3.832 -3.609 1.00 0.00 C ATOM 110 CE3 TRP A 572 -2.153 -1.978 -3.067 1.00 0.00 C ATOM 111 CZ2 TRP A 572 -4.532 -3.444 -2.646 1.00 0.00 C ATOM 112 CZ3 TRP A 572 -3.078 -1.595 -2.113 1.00 0.00 C ATOM 113 CH2 TRP A 572 -4.253 -2.327 -1.910 1.00 0.00 C ATOM 0 H TRP A 572 0.748 -0.918 -5.901 1.00 0.00 H new ATOM 0 HA TRP A 572 -0.512 -3.016 -7.582 1.00 0.00 H new ATOM 0 HB2 TRP A 572 0.153 -4.289 -5.788 1.00 0.00 H new ATOM 0 HB3 TRP A 572 0.227 -2.922 -4.694 1.00 0.00 H new ATOM 0 HD1 TRP A 572 -2.218 -5.575 -6.007 1.00 0.00 H new ATOM 0 HE1 TRP A 572 -4.355 -5.591 -4.549 1.00 0.00 H new ATOM 0 HE3 TRP A 572 -1.248 -1.407 -3.216 1.00 0.00 H new ATOM 0 HZ2 TRP A 572 -5.440 -4.006 -2.487 1.00 0.00 H new ATOM 0 HZ3 TRP A 572 -2.890 -0.716 -1.514 1.00 0.00 H new ATOM 0 HH2 TRP A 572 -4.954 -2.002 -1.156 1.00 0.00 H new ATOM 124 N THR A 573 -2.748 -1.961 -7.414 1.00 0.00 N ATOM 125 CA THR A 573 -4.025 -1.261 -7.421 1.00 0.00 C ATOM 126 C THR A 573 -5.060 -2.016 -6.597 1.00 0.00 C ATOM 127 O THR A 573 -5.374 -3.172 -6.882 1.00 0.00 O ATOM 128 CB THR A 573 -4.529 -1.073 -8.852 1.00 0.00 C ATOM 129 OG1 THR A 573 -3.485 -0.620 -9.696 1.00 0.00 O ATOM 130 CG2 THR A 573 -5.668 -0.082 -8.956 1.00 0.00 C ATOM 0 H THR A 573 -2.676 -2.718 -8.094 1.00 0.00 H new ATOM 0 HA THR A 573 -3.873 -0.279 -6.972 1.00 0.00 H new ATOM 0 HB THR A 573 -4.890 -2.053 -9.165 1.00 0.00 H new ATOM 0 HG1 THR A 573 -3.827 -0.507 -10.608 1.00 0.00 H new ATOM 0 HG21 THR A 573 -5.980 0.006 -9.997 1.00 0.00 H new ATOM 0 HG22 THR A 573 -6.508 -0.428 -8.354 1.00 0.00 H new ATOM 0 HG23 THR A 573 -5.338 0.891 -8.592 1.00 0.00 H new ATOM 138 N ALA A 574 -5.586 -1.353 -5.574 1.00 0.00 N ATOM 139 CA ALA A 574 -6.586 -1.959 -4.705 1.00 0.00 C ATOM 140 C ALA A 574 -7.876 -2.243 -5.466 1.00 0.00 C ATOM 141 O ALA A 574 -8.610 -1.324 -5.825 1.00 0.00 O ATOM 142 CB ALA A 574 -6.864 -1.057 -3.511 1.00 0.00 C ATOM 0 H ALA A 574 -5.336 -0.396 -5.326 1.00 0.00 H new ATOM 0 HA ALA A 574 -6.190 -2.909 -4.345 1.00 0.00 H new ATOM 0 HB1 ALA A 574 -7.613 -1.522 -2.870 1.00 0.00 H new ATOM 0 HB2 ALA A 574 -5.944 -0.908 -2.945 1.00 0.00 H new ATOM 0 HB3 ALA A 574 -7.234 -0.093 -3.861 1.00 0.00 H new ATOM 148 N THR A 575 -8.153 -3.519 -5.703 1.00 0.00 N ATOM 149 CA THR A 575 -9.366 -3.912 -6.410 1.00 0.00 C ATOM 150 C THR A 575 -10.584 -3.703 -5.516 1.00 0.00 C ATOM 151 O THR A 575 -11.699 -3.501 -5.999 1.00 0.00 O ATOM 152 CB THR A 575 -9.277 -5.373 -6.851 1.00 0.00 C ATOM 153 OG1 THR A 575 -8.893 -6.202 -5.769 1.00 0.00 O ATOM 154 CG2 THR A 575 -8.287 -5.595 -7.975 1.00 0.00 C ATOM 0 H THR A 575 -7.558 -4.296 -5.418 1.00 0.00 H new ATOM 0 HA THR A 575 -9.470 -3.289 -7.298 1.00 0.00 H new ATOM 0 HB THR A 575 -10.274 -5.630 -7.208 1.00 0.00 H new ATOM 0 HG1 THR A 575 -8.844 -7.133 -6.072 1.00 0.00 H new ATOM 0 HG21 THR A 575 -8.271 -6.652 -8.242 1.00 0.00 H new ATOM 0 HG22 THR A 575 -8.584 -5.006 -8.843 1.00 0.00 H new ATOM 0 HG23 THR A 575 -7.293 -5.287 -7.650 1.00 0.00 H new ATOM 162 N THR A 576 -10.352 -3.742 -4.208 1.00 0.00 N ATOM 163 CA THR A 576 -11.409 -3.547 -3.226 1.00 0.00 C ATOM 164 C THR A 576 -10.918 -2.628 -2.111 1.00 0.00 C ATOM 165 O THR A 576 -9.712 -2.473 -1.918 1.00 0.00 O ATOM 166 CB THR A 576 -11.848 -4.892 -2.644 1.00 0.00 C ATOM 167 OG1 THR A 576 -10.724 -5.648 -2.227 1.00 0.00 O ATOM 168 CG2 THR A 576 -12.633 -5.740 -3.621 1.00 0.00 C ATOM 0 H THR A 576 -9.431 -3.909 -3.802 1.00 0.00 H new ATOM 0 HA THR A 576 -12.265 -3.085 -3.717 1.00 0.00 H new ATOM 0 HB THR A 576 -12.494 -4.645 -1.802 1.00 0.00 H new ATOM 0 HG1 THR A 576 -11.025 -6.504 -1.856 1.00 0.00 H new ATOM 0 HG21 THR A 576 -12.913 -6.679 -3.144 1.00 0.00 H new ATOM 0 HG22 THR A 576 -13.533 -5.205 -3.926 1.00 0.00 H new ATOM 0 HG23 THR A 576 -12.019 -5.947 -4.498 1.00 0.00 H new ATOM 176 N PRO A 577 -11.838 -2.004 -1.356 1.00 0.00 N ATOM 177 CA PRO A 577 -11.478 -1.102 -0.261 1.00 0.00 C ATOM 178 C PRO A 577 -10.373 -1.681 0.620 1.00 0.00 C ATOM 179 O PRO A 577 -10.588 -2.653 1.344 1.00 0.00 O ATOM 180 CB PRO A 577 -12.782 -0.948 0.538 1.00 0.00 C ATOM 181 CG PRO A 577 -13.770 -1.880 -0.094 1.00 0.00 C ATOM 182 CD PRO A 577 -13.291 -2.120 -1.497 1.00 0.00 C ATOM 0 HA PRO A 577 -11.085 -0.154 -0.630 1.00 0.00 H new ATOM 0 HB2 PRO A 577 -12.627 -1.198 1.588 1.00 0.00 H new ATOM 0 HB3 PRO A 577 -13.140 0.081 0.504 1.00 0.00 H new ATOM 0 HG2 PRO A 577 -13.830 -2.816 0.461 1.00 0.00 H new ATOM 0 HG3 PRO A 577 -14.769 -1.445 -0.094 1.00 0.00 H new ATOM 0 HD2 PRO A 577 -13.587 -3.103 -1.865 1.00 0.00 H new ATOM 0 HD3 PRO A 577 -13.692 -1.385 -2.195 1.00 0.00 H new ATOM 190 N THR A 578 -9.190 -1.079 0.547 1.00 0.00 N ATOM 191 CA THR A 578 -8.048 -1.538 1.333 1.00 0.00 C ATOM 192 C THR A 578 -7.431 -0.388 2.128 1.00 0.00 C ATOM 193 O THR A 578 -7.273 0.720 1.617 1.00 0.00 O ATOM 194 CB THR A 578 -6.998 -2.180 0.419 1.00 0.00 C ATOM 195 OG1 THR A 578 -7.524 -3.334 -0.211 1.00 0.00 O ATOM 196 CG2 THR A 578 -5.736 -2.593 1.147 1.00 0.00 C ATOM 0 H THR A 578 -8.996 -0.273 -0.047 1.00 0.00 H new ATOM 0 HA THR A 578 -8.402 -2.286 2.042 1.00 0.00 H new ATOM 0 HB THR A 578 -6.741 -1.410 -0.309 1.00 0.00 H new ATOM 0 HG1 THR A 578 -8.268 -3.077 -0.795 1.00 0.00 H new ATOM 0 HG21 THR A 578 -5.037 -3.040 0.439 1.00 0.00 H new ATOM 0 HG22 THR A 578 -5.277 -1.717 1.606 1.00 0.00 H new ATOM 0 HG23 THR A 578 -5.984 -3.320 1.920 1.00 0.00 H new ATOM 204 N TYR A 579 -7.088 -0.663 3.385 1.00 0.00 N ATOM 205 CA TYR A 579 -6.490 0.343 4.260 1.00 0.00 C ATOM 206 C TYR A 579 -4.968 0.341 4.141 1.00 0.00 C ATOM 207 O TYR A 579 -4.366 -0.663 3.760 1.00 0.00 O ATOM 208 CB TYR A 579 -6.893 0.083 5.713 1.00 0.00 C ATOM 209 CG TYR A 579 -8.201 0.731 6.102 1.00 0.00 C ATOM 210 CD1 TYR A 579 -9.287 0.711 5.239 1.00 0.00 C ATOM 211 CD2 TYR A 579 -8.349 1.364 7.330 1.00 0.00 C ATOM 212 CE1 TYR A 579 -10.485 1.303 5.586 1.00 0.00 C ATOM 213 CE2 TYR A 579 -9.545 1.959 7.686 1.00 0.00 C ATOM 214 CZ TYR A 579 -10.610 1.925 6.810 1.00 0.00 C ATOM 215 OH TYR A 579 -11.802 2.517 7.160 1.00 0.00 O ATOM 0 H TYR A 579 -7.214 -1.576 3.821 1.00 0.00 H new ATOM 0 HA TYR A 579 -6.859 1.321 3.950 1.00 0.00 H new ATOM 0 HB2 TYR A 579 -6.968 -0.992 5.874 1.00 0.00 H new ATOM 0 HB3 TYR A 579 -6.105 0.450 6.371 1.00 0.00 H new ATOM 0 HD1 TYR A 579 -9.194 0.224 4.280 1.00 0.00 H new ATOM 0 HD2 TYR A 579 -7.516 1.392 8.017 1.00 0.00 H new ATOM 0 HE1 TYR A 579 -11.320 1.279 4.902 1.00 0.00 H new ATOM 0 HE2 TYR A 579 -9.645 2.447 8.644 1.00 0.00 H new ATOM 0 HH TYR A 579 -11.722 2.909 8.055 1.00 0.00 H new ATOM 225 N CYS A 580 -4.355 1.471 4.475 1.00 0.00 N ATOM 226 CA CYS A 580 -2.903 1.608 4.414 1.00 0.00 C ATOM 227 C CYS A 580 -2.251 1.079 5.686 1.00 0.00 C ATOM 228 O CYS A 580 -2.594 1.493 6.789 1.00 0.00 O ATOM 229 CB CYS A 580 -2.523 3.075 4.205 1.00 0.00 C ATOM 230 SG CYS A 580 -0.756 3.352 3.953 1.00 0.00 S ATOM 0 H CYS A 580 -4.843 2.309 4.792 1.00 0.00 H new ATOM 0 HA CYS A 580 -2.540 1.018 3.572 1.00 0.00 H new ATOM 0 HB2 CYS A 580 -3.067 3.460 3.342 1.00 0.00 H new ATOM 0 HB3 CYS A 580 -2.850 3.651 5.071 1.00 0.00 H new ATOM 0 HG CYS A 580 -0.509 4.628 3.976 1.00 0.00 H new ATOM 235 N TYR A 581 -1.303 0.164 5.524 1.00 0.00 N ATOM 236 CA TYR A 581 -0.598 -0.415 6.662 1.00 0.00 C ATOM 237 C TYR A 581 0.231 0.642 7.393 1.00 0.00 C ATOM 238 O TYR A 581 0.708 0.410 8.504 1.00 0.00 O ATOM 239 CB TYR A 581 0.309 -1.552 6.191 1.00 0.00 C ATOM 240 CG TYR A 581 0.172 -2.815 7.008 1.00 0.00 C ATOM 241 CD1 TYR A 581 -1.045 -3.478 7.097 1.00 0.00 C ATOM 242 CD2 TYR A 581 1.260 -3.345 7.689 1.00 0.00 C ATOM 243 CE1 TYR A 581 -1.174 -4.634 7.843 1.00 0.00 C ATOM 244 CE2 TYR A 581 1.140 -4.502 8.436 1.00 0.00 C ATOM 245 CZ TYR A 581 -0.080 -5.142 8.510 1.00 0.00 C ATOM 246 OH TYR A 581 -0.204 -6.293 9.253 1.00 0.00 O ATOM 0 H TYR A 581 -1.004 -0.193 4.616 1.00 0.00 H new ATOM 0 HA TYR A 581 -1.340 -0.807 7.357 1.00 0.00 H new ATOM 0 HB2 TYR A 581 0.083 -1.777 5.149 1.00 0.00 H new ATOM 0 HB3 TYR A 581 1.346 -1.217 6.227 1.00 0.00 H new ATOM 0 HD1 TYR A 581 -1.904 -3.084 6.575 1.00 0.00 H new ATOM 0 HD2 TYR A 581 2.216 -2.845 7.634 1.00 0.00 H new ATOM 0 HE1 TYR A 581 -2.128 -5.137 7.903 1.00 0.00 H new ATOM 0 HE2 TYR A 581 1.996 -4.903 8.959 1.00 0.00 H new ATOM 0 HH TYR A 581 0.660 -6.516 9.658 1.00 0.00 H new ATOM 256 N GLU A 582 0.407 1.797 6.757 1.00 0.00 N ATOM 257 CA GLU A 582 1.189 2.884 7.339 1.00 0.00 C ATOM 258 C GLU A 582 0.332 3.792 8.220 1.00 0.00 C ATOM 259 O GLU A 582 0.631 3.986 9.399 1.00 0.00 O ATOM 260 CB GLU A 582 1.846 3.711 6.230 1.00 0.00 C ATOM 261 CG GLU A 582 2.910 4.675 6.733 1.00 0.00 C ATOM 262 CD GLU A 582 2.377 6.080 6.939 1.00 0.00 C ATOM 263 OE1 GLU A 582 1.403 6.240 7.703 1.00 0.00 O ATOM 264 OE2 GLU A 582 2.936 7.020 6.337 1.00 0.00 O ATOM 0 H GLU A 582 0.018 2.005 5.837 1.00 0.00 H new ATOM 0 HA GLU A 582 1.958 2.435 7.968 1.00 0.00 H new ATOM 0 HB2 GLU A 582 2.296 3.035 5.503 1.00 0.00 H new ATOM 0 HB3 GLU A 582 1.075 4.276 5.706 1.00 0.00 H new ATOM 0 HG2 GLU A 582 3.316 4.303 7.674 1.00 0.00 H new ATOM 0 HG3 GLU A 582 3.734 4.704 6.020 1.00 0.00 H new ATOM 271 N CYS A 583 -0.722 4.364 7.642 1.00 0.00 N ATOM 272 CA CYS A 583 -1.600 5.269 8.383 1.00 0.00 C ATOM 273 C CYS A 583 -3.011 4.705 8.537 1.00 0.00 C ATOM 274 O CYS A 583 -3.935 5.428 8.911 1.00 0.00 O ATOM 275 CB CYS A 583 -1.663 6.626 7.680 1.00 0.00 C ATOM 276 SG CYS A 583 -2.168 6.535 5.946 1.00 0.00 S ATOM 0 H CYS A 583 -0.989 4.219 6.668 1.00 0.00 H new ATOM 0 HA CYS A 583 -1.179 5.385 9.382 1.00 0.00 H new ATOM 0 HB2 CYS A 583 -2.360 7.270 8.217 1.00 0.00 H new ATOM 0 HB3 CYS A 583 -0.683 7.099 7.738 1.00 0.00 H new ATOM 0 HG CYS A 583 -1.115 6.577 5.185 1.00 0.00 H new ATOM 281 N GLU A 584 -3.180 3.417 8.252 1.00 0.00 N ATOM 282 CA GLU A 584 -4.487 2.772 8.368 1.00 0.00 C ATOM 283 C GLU A 584 -5.575 3.606 7.692 1.00 0.00 C ATOM 284 O GLU A 584 -6.608 3.902 8.293 1.00 0.00 O ATOM 285 CB GLU A 584 -4.839 2.551 9.840 1.00 0.00 C ATOM 286 CG GLU A 584 -4.238 1.283 10.425 1.00 0.00 C ATOM 287 CD GLU A 584 -5.134 0.074 10.239 1.00 0.00 C ATOM 288 OE1 GLU A 584 -6.366 0.256 10.151 1.00 0.00 O ATOM 289 OE2 GLU A 584 -4.603 -1.055 10.180 1.00 0.00 O ATOM 0 H GLU A 584 -2.431 2.799 7.940 1.00 0.00 H new ATOM 0 HA GLU A 584 -4.432 1.807 7.863 1.00 0.00 H new ATOM 0 HB2 GLU A 584 -4.495 3.407 10.420 1.00 0.00 H new ATOM 0 HB3 GLU A 584 -5.923 2.511 9.944 1.00 0.00 H new ATOM 0 HG2 GLU A 584 -3.274 1.092 9.955 1.00 0.00 H new ATOM 0 HG3 GLU A 584 -4.050 1.431 11.488 1.00 0.00 H new ATOM 296 N GLY A 585 -5.333 3.987 6.441 1.00 0.00 N ATOM 297 CA GLY A 585 -6.298 4.787 5.712 1.00 0.00 C ATOM 298 C GLY A 585 -6.730 4.150 4.404 1.00 0.00 C ATOM 299 O GLY A 585 -5.901 3.851 3.545 1.00 0.00 O ATOM 0 H GLY A 585 -4.487 3.756 5.921 1.00 0.00 H new ATOM 0 HA2 GLY A 585 -7.175 4.948 6.338 1.00 0.00 H new ATOM 0 HA3 GLY A 585 -5.868 5.768 5.508 1.00 0.00 H new ATOM 303 N LEU A 586 -8.037 3.953 4.256 1.00 0.00 N ATOM 304 CA LEU A 586 -8.605 3.359 3.049 1.00 0.00 C ATOM 305 C LEU A 586 -8.012 3.990 1.790 1.00 0.00 C ATOM 306 O LEU A 586 -7.895 5.211 1.692 1.00 0.00 O ATOM 307 CB LEU A 586 -10.123 3.537 3.052 1.00 0.00 C ATOM 308 CG LEU A 586 -10.861 2.793 1.943 1.00 0.00 C ATOM 309 CD1 LEU A 586 -10.973 1.314 2.272 1.00 0.00 C ATOM 310 CD2 LEU A 586 -12.239 3.399 1.724 1.00 0.00 C ATOM 0 H LEU A 586 -8.729 4.199 4.964 1.00 0.00 H new ATOM 0 HA LEU A 586 -8.360 2.297 3.044 1.00 0.00 H new ATOM 0 HB2 LEU A 586 -10.511 3.203 4.014 1.00 0.00 H new ATOM 0 HB3 LEU A 586 -10.349 4.600 2.969 1.00 0.00 H new ATOM 0 HG LEU A 586 -10.289 2.894 1.021 1.00 0.00 H new ATOM 0 HD11 LEU A 586 -11.502 0.802 1.469 1.00 0.00 H new ATOM 0 HD12 LEU A 586 -9.975 0.888 2.378 1.00 0.00 H new ATOM 0 HD13 LEU A 586 -11.522 1.189 3.205 1.00 0.00 H new ATOM 0 HD21 LEU A 586 -12.753 2.857 0.930 1.00 0.00 H new ATOM 0 HD22 LEU A 586 -12.818 3.328 2.645 1.00 0.00 H new ATOM 0 HD23 LEU A 586 -12.135 4.446 1.440 1.00 0.00 H new ATOM 322 N LEU A 587 -7.638 3.148 0.830 1.00 0.00 N ATOM 323 CA LEU A 587 -7.057 3.621 -0.423 1.00 0.00 C ATOM 324 C LEU A 587 -8.126 3.756 -1.503 1.00 0.00 C ATOM 325 O LEU A 587 -7.900 3.410 -2.663 1.00 0.00 O ATOM 326 CB LEU A 587 -5.959 2.664 -0.893 1.00 0.00 C ATOM 327 CG LEU A 587 -4.725 2.598 0.012 1.00 0.00 C ATOM 328 CD1 LEU A 587 -4.722 1.310 0.821 1.00 0.00 C ATOM 329 CD2 LEU A 587 -3.451 2.713 -0.813 1.00 0.00 C ATOM 0 H LEU A 587 -7.727 2.134 0.896 1.00 0.00 H new ATOM 0 HA LEU A 587 -6.622 4.604 -0.244 1.00 0.00 H new ATOM 0 HB2 LEU A 587 -6.382 1.663 -0.978 1.00 0.00 H new ATOM 0 HB3 LEU A 587 -5.642 2.962 -1.893 1.00 0.00 H new ATOM 0 HG LEU A 587 -4.763 3.438 0.705 1.00 0.00 H new ATOM 0 HD11 LEU A 587 -3.838 1.282 1.457 1.00 0.00 H new ATOM 0 HD12 LEU A 587 -5.617 1.268 1.442 1.00 0.00 H new ATOM 0 HD13 LEU A 587 -4.709 0.455 0.144 1.00 0.00 H new ATOM 0 HD21 LEU A 587 -2.585 2.664 -0.153 1.00 0.00 H new ATOM 0 HD22 LEU A 587 -3.407 1.894 -1.531 1.00 0.00 H new ATOM 0 HD23 LEU A 587 -3.448 3.663 -1.347 1.00 0.00 H new ATOM 341 N TRP A 588 -9.291 4.261 -1.112 1.00 0.00 N ATOM 342 CA TRP A 588 -10.401 4.442 -2.042 1.00 0.00 C ATOM 343 C TRP A 588 -10.622 5.923 -2.340 1.00 0.00 C ATOM 344 O TRP A 588 -9.765 6.758 -2.051 1.00 0.00 O ATOM 345 CB TRP A 588 -11.678 3.827 -1.459 1.00 0.00 C ATOM 346 CG TRP A 588 -12.341 2.851 -2.380 1.00 0.00 C ATOM 347 CD1 TRP A 588 -13.677 2.730 -2.628 1.00 0.00 C ATOM 348 CD2 TRP A 588 -11.693 1.854 -3.172 1.00 0.00 C ATOM 349 NE1 TRP A 588 -13.899 1.720 -3.532 1.00 0.00 N ATOM 350 CE2 TRP A 588 -12.695 1.167 -3.882 1.00 0.00 C ATOM 351 CE3 TRP A 588 -10.362 1.479 -3.351 1.00 0.00 C ATOM 352 CZ2 TRP A 588 -12.403 0.124 -4.757 1.00 0.00 C ATOM 353 CZ3 TRP A 588 -10.073 0.447 -4.218 1.00 0.00 C ATOM 354 CH2 TRP A 588 -11.088 -0.221 -4.913 1.00 0.00 C ATOM 0 H TRP A 588 -9.492 4.553 -0.156 1.00 0.00 H new ATOM 0 HA TRP A 588 -10.154 3.937 -2.976 1.00 0.00 H new ATOM 0 HB2 TRP A 588 -11.436 3.325 -0.522 1.00 0.00 H new ATOM 0 HB3 TRP A 588 -12.381 4.625 -1.220 1.00 0.00 H new ATOM 0 HD1 TRP A 588 -14.447 3.339 -2.179 1.00 0.00 H new ATOM 0 HE1 TRP A 588 -14.811 1.429 -3.885 1.00 0.00 H new ATOM 0 HE3 TRP A 588 -9.571 1.988 -2.820 1.00 0.00 H new ATOM 0 HZ2 TRP A 588 -13.185 -0.393 -5.293 1.00 0.00 H new ATOM 0 HZ3 TRP A 588 -9.045 0.149 -4.364 1.00 0.00 H new ATOM 0 HH2 TRP A 588 -10.828 -1.025 -5.586 1.00 0.00 H new ATOM 401 N ARG A 592 -7.952 4.157 -6.724 1.00 0.00 N ATOM 402 CA ARG A 592 -7.828 2.946 -5.918 1.00 0.00 C ATOM 403 C ARG A 592 -6.380 2.458 -5.874 1.00 0.00 C ATOM 404 O ARG A 592 -5.995 1.714 -4.972 1.00 0.00 O ATOM 405 CB ARG A 592 -8.732 1.844 -6.474 1.00 0.00 C ATOM 406 CG ARG A 592 -8.757 1.779 -7.994 1.00 0.00 C ATOM 407 CD ARG A 592 -8.700 0.344 -8.493 1.00 0.00 C ATOM 408 NE ARG A 592 -10.031 -0.195 -8.765 1.00 0.00 N ATOM 409 CZ ARG A 592 -10.711 0.038 -9.885 1.00 0.00 C ATOM 410 NH1 ARG A 592 -10.193 0.801 -10.839 1.00 0.00 N ATOM 411 NH2 ARG A 592 -11.915 -0.494 -10.051 1.00 0.00 N ATOM 0 HA ARG A 592 -8.139 3.187 -4.901 1.00 0.00 H new ATOM 0 HB2 ARG A 592 -8.399 0.882 -6.084 1.00 0.00 H new ATOM 0 HB3 ARG A 592 -9.747 2.001 -6.110 1.00 0.00 H new ATOM 0 HG2 ARG A 592 -9.663 2.258 -8.365 1.00 0.00 H new ATOM 0 HG3 ARG A 592 -7.913 2.339 -8.397 1.00 0.00 H new ATOM 0 HD2 ARG A 592 -8.099 0.300 -9.401 1.00 0.00 H new ATOM 0 HD3 ARG A 592 -8.202 -0.279 -7.750 1.00 0.00 H new ATOM 0 HE ARG A 592 -10.464 -0.785 -8.054 1.00 0.00 H new ATOM 0 HH11 ARG A 592 -9.268 1.213 -10.716 1.00 0.00 H new ATOM 0 HH12 ARG A 592 -10.720 0.975 -11.695 1.00 0.00 H new ATOM 0 HH21 ARG A 592 -12.318 -1.081 -9.321 1.00 0.00 H new ATOM 0 HH22 ARG A 592 -12.437 -0.316 -10.909 1.00 0.00 H new ATOM 425 N GLN A 593 -5.585 2.880 -6.857 1.00 0.00 N ATOM 426 CA GLN A 593 -4.177 2.491 -6.943 1.00 0.00 C ATOM 427 C GLN A 593 -3.494 2.538 -5.576 1.00 0.00 C ATOM 428 O GLN A 593 -3.961 3.216 -4.660 1.00 0.00 O ATOM 429 CB GLN A 593 -3.437 3.406 -7.921 1.00 0.00 C ATOM 430 CG GLN A 593 -2.064 2.889 -8.316 1.00 0.00 C ATOM 431 CD GLN A 593 -1.654 3.332 -9.707 1.00 0.00 C ATOM 432 OE1 GLN A 593 -1.175 4.450 -9.899 1.00 0.00 O ATOM 433 NE2 GLN A 593 -1.839 2.454 -10.686 1.00 0.00 N ATOM 0 H GLN A 593 -5.894 3.495 -7.609 1.00 0.00 H new ATOM 0 HA GLN A 593 -4.140 1.463 -7.304 1.00 0.00 H new ATOM 0 HB2 GLN A 593 -4.042 3.529 -8.819 1.00 0.00 H new ATOM 0 HB3 GLN A 593 -3.329 4.393 -7.472 1.00 0.00 H new ATOM 0 HG2 GLN A 593 -1.326 3.240 -7.594 1.00 0.00 H new ATOM 0 HG3 GLN A 593 -2.062 1.800 -8.270 1.00 0.00 H new ATOM 0 HE21 GLN A 593 -2.239 1.538 -10.481 1.00 0.00 H new ATOM 0 HE22 GLN A 593 -1.581 2.695 -11.643 1.00 0.00 H new ATOM 442 N GLY A 594 -2.388 1.810 -5.448 1.00 0.00 N ATOM 443 CA GLY A 594 -1.657 1.779 -4.193 1.00 0.00 C ATOM 444 C GLY A 594 -0.325 1.064 -4.313 1.00 0.00 C ATOM 445 O GLY A 594 0.148 0.792 -5.416 1.00 0.00 O ATOM 0 H GLY A 594 -1.985 1.240 -6.192 1.00 0.00 H new ATOM 0 HA2 GLY A 594 -1.488 2.800 -3.850 1.00 0.00 H new ATOM 0 HA3 GLY A 594 -2.264 1.284 -3.435 1.00 0.00 H new ATOM 449 N MET A 595 0.276 0.758 -3.169 1.00 0.00 N ATOM 450 CA MET A 595 1.560 0.068 -3.132 1.00 0.00 C ATOM 451 C MET A 595 1.473 -1.163 -2.235 1.00 0.00 C ATOM 452 O MET A 595 0.786 -1.145 -1.216 1.00 0.00 O ATOM 453 CB MET A 595 2.648 1.011 -2.616 1.00 0.00 C ATOM 454 CG MET A 595 3.006 2.119 -3.592 1.00 0.00 C ATOM 455 SD MET A 595 3.884 1.510 -5.042 1.00 0.00 S ATOM 456 CE MET A 595 5.165 0.526 -4.270 1.00 0.00 C ATOM 0 H MET A 595 -0.108 0.978 -2.250 1.00 0.00 H new ATOM 0 HA MET A 595 1.814 -0.250 -4.143 1.00 0.00 H new ATOM 0 HB2 MET A 595 2.316 1.457 -1.679 1.00 0.00 H new ATOM 0 HB3 MET A 595 3.544 0.431 -2.393 1.00 0.00 H new ATOM 0 HG2 MET A 595 2.095 2.626 -3.910 1.00 0.00 H new ATOM 0 HG3 MET A 595 3.622 2.860 -3.084 1.00 0.00 H new ATOM 0 HE1 MET A 595 5.924 0.272 -5.010 1.00 0.00 H new ATOM 0 HE2 MET A 595 5.623 1.095 -3.461 1.00 0.00 H new ATOM 0 HE3 MET A 595 4.729 -0.389 -3.868 1.00 0.00 H new ATOM 466 N ARG A 596 2.161 -2.233 -2.616 1.00 0.00 N ATOM 467 CA ARG A 596 2.138 -3.460 -1.829 1.00 0.00 C ATOM 468 C ARG A 596 3.473 -4.194 -1.900 1.00 0.00 C ATOM 469 O ARG A 596 4.104 -4.261 -2.955 1.00 0.00 O ATOM 470 CB ARG A 596 1.006 -4.371 -2.316 1.00 0.00 C ATOM 471 CG ARG A 596 1.043 -5.783 -1.745 1.00 0.00 C ATOM 472 CD ARG A 596 0.535 -6.796 -2.755 1.00 0.00 C ATOM 473 NE ARG A 596 1.162 -8.104 -2.584 1.00 0.00 N ATOM 474 CZ ARG A 596 1.180 -9.047 -3.524 1.00 0.00 C ATOM 475 NH1 ARG A 596 0.608 -8.831 -4.702 1.00 0.00 N ATOM 476 NH2 ARG A 596 1.772 -10.209 -3.286 1.00 0.00 N ATOM 0 H ARG A 596 2.737 -2.276 -3.457 1.00 0.00 H new ATOM 0 HA ARG A 596 1.962 -3.190 -0.788 1.00 0.00 H new ATOM 0 HB2 ARG A 596 0.051 -3.913 -2.058 1.00 0.00 H new ATOM 0 HB3 ARG A 596 1.047 -4.431 -3.404 1.00 0.00 H new ATOM 0 HG2 ARG A 596 2.063 -6.034 -1.455 1.00 0.00 H new ATOM 0 HG3 ARG A 596 0.434 -5.829 -0.842 1.00 0.00 H new ATOM 0 HD2 ARG A 596 -0.546 -6.897 -2.655 1.00 0.00 H new ATOM 0 HD3 ARG A 596 0.729 -6.430 -3.763 1.00 0.00 H new ATOM 0 HE ARG A 596 1.613 -8.307 -1.692 1.00 0.00 H new ATOM 0 HH11 ARG A 596 0.151 -7.939 -4.891 1.00 0.00 H new ATOM 0 HH12 ARG A 596 0.625 -9.557 -5.418 1.00 0.00 H new ATOM 0 HH21 ARG A 596 2.214 -10.381 -2.383 1.00 0.00 H new ATOM 0 HH22 ARG A 596 1.786 -10.931 -4.006 1.00 0.00 H new ATOM 490 N CYS A 597 3.886 -4.759 -0.769 1.00 0.00 N ATOM 491 CA CYS A 597 5.134 -5.508 -0.698 1.00 0.00 C ATOM 492 C CYS A 597 4.958 -6.890 -1.323 1.00 0.00 C ATOM 493 O CYS A 597 3.904 -7.511 -1.188 1.00 0.00 O ATOM 494 CB CYS A 597 5.587 -5.642 0.758 1.00 0.00 C ATOM 495 SG CYS A 597 7.124 -6.570 0.977 1.00 0.00 S ATOM 0 H CYS A 597 3.373 -4.711 0.111 1.00 0.00 H new ATOM 0 HA CYS A 597 5.898 -4.967 -1.256 1.00 0.00 H new ATOM 0 HB2 CYS A 597 5.715 -4.645 1.180 1.00 0.00 H new ATOM 0 HB3 CYS A 597 4.797 -6.130 1.329 1.00 0.00 H new ATOM 0 HG CYS A 597 8.103 -5.928 0.412 1.00 0.00 H new ATOM 500 N THR A 598 5.993 -7.367 -2.008 1.00 0.00 N ATOM 501 CA THR A 598 5.943 -8.676 -2.652 1.00 0.00 C ATOM 502 C THR A 598 6.620 -9.730 -1.786 1.00 0.00 C ATOM 503 O THR A 598 7.190 -10.696 -2.294 1.00 0.00 O ATOM 504 CB THR A 598 6.614 -8.624 -4.029 1.00 0.00 C ATOM 505 OG1 THR A 598 8.020 -8.761 -3.912 1.00 0.00 O ATOM 506 CG2 THR A 598 6.340 -7.342 -4.785 1.00 0.00 C ATOM 0 H THR A 598 6.874 -6.869 -2.131 1.00 0.00 H new ATOM 0 HA THR A 598 4.895 -8.949 -2.779 1.00 0.00 H new ATOM 0 HB THR A 598 6.182 -9.455 -4.587 1.00 0.00 H new ATOM 0 HG1 THR A 598 8.237 -9.671 -3.619 1.00 0.00 H new ATOM 0 HG21 THR A 598 6.845 -7.374 -5.750 1.00 0.00 H new ATOM 0 HG22 THR A 598 5.267 -7.234 -4.941 1.00 0.00 H new ATOM 0 HG23 THR A 598 6.710 -6.494 -4.209 1.00 0.00 H new ATOM 514 N GLU A 599 6.558 -9.535 -0.475 1.00 0.00 N ATOM 515 CA GLU A 599 7.170 -10.467 0.466 1.00 0.00 C ATOM 516 C GLU A 599 6.277 -10.691 1.683 1.00 0.00 C ATOM 517 O GLU A 599 6.167 -11.810 2.184 1.00 0.00 O ATOM 518 CB GLU A 599 8.538 -9.947 0.918 1.00 0.00 C ATOM 519 CG GLU A 599 9.287 -9.179 -0.159 1.00 0.00 C ATOM 520 CD GLU A 599 10.791 -9.240 0.021 1.00 0.00 C ATOM 521 OE1 GLU A 599 11.328 -10.360 0.154 1.00 0.00 O ATOM 522 OE2 GLU A 599 11.432 -8.168 0.029 1.00 0.00 O ATOM 0 H GLU A 599 6.091 -8.741 -0.038 1.00 0.00 H new ATOM 0 HA GLU A 599 7.298 -11.420 -0.047 1.00 0.00 H new ATOM 0 HB2 GLU A 599 8.403 -9.300 1.785 1.00 0.00 H new ATOM 0 HB3 GLU A 599 9.148 -10.790 1.241 1.00 0.00 H new ATOM 0 HG2 GLU A 599 9.025 -9.583 -1.137 1.00 0.00 H new ATOM 0 HG3 GLU A 599 8.965 -8.138 -0.148 1.00 0.00 H new ATOM 529 N CYS A 600 5.643 -9.623 2.159 1.00 0.00 N ATOM 530 CA CYS A 600 4.767 -9.714 3.322 1.00 0.00 C ATOM 531 C CYS A 600 3.308 -9.499 2.933 1.00 0.00 C ATOM 532 O CYS A 600 2.398 -9.866 3.677 1.00 0.00 O ATOM 533 CB CYS A 600 5.180 -8.687 4.377 1.00 0.00 C ATOM 534 SG CYS A 600 6.963 -8.600 4.665 1.00 0.00 S ATOM 0 H CYS A 600 5.719 -8.688 1.759 1.00 0.00 H new ATOM 0 HA CYS A 600 4.866 -10.717 3.737 1.00 0.00 H new ATOM 0 HB2 CYS A 600 4.824 -7.704 4.070 1.00 0.00 H new ATOM 0 HB3 CYS A 600 4.682 -8.927 5.317 1.00 0.00 H new ATOM 0 HG CYS A 600 7.213 -7.702 5.571 1.00 0.00 H new ATOM 539 N GLY A 601 3.087 -8.900 1.767 1.00 0.00 N ATOM 540 CA GLY A 601 1.734 -8.648 1.311 1.00 0.00 C ATOM 541 C GLY A 601 1.194 -7.313 1.794 1.00 0.00 C ATOM 542 O GLY A 601 0.095 -6.910 1.414 1.00 0.00 O ATOM 0 H GLY A 601 3.820 -8.585 1.131 1.00 0.00 H new ATOM 0 HA2 GLY A 601 1.711 -8.672 0.222 1.00 0.00 H new ATOM 0 HA3 GLY A 601 1.082 -9.448 1.661 1.00 0.00 H new ATOM 546 N VAL A 602 1.967 -6.624 2.631 1.00 0.00 N ATOM 547 CA VAL A 602 1.557 -5.328 3.160 1.00 0.00 C ATOM 548 C VAL A 602 1.200 -4.366 2.032 1.00 0.00 C ATOM 549 O VAL A 602 1.821 -4.389 0.971 1.00 0.00 O ATOM 550 CB VAL A 602 2.667 -4.701 4.029 1.00 0.00 C ATOM 551 CG1 VAL A 602 3.930 -4.469 3.211 1.00 0.00 C ATOM 552 CG2 VAL A 602 2.184 -3.401 4.657 1.00 0.00 C ATOM 0 H VAL A 602 2.880 -6.942 2.956 1.00 0.00 H new ATOM 0 HA VAL A 602 0.677 -5.499 3.779 1.00 0.00 H new ATOM 0 HB VAL A 602 2.908 -5.400 4.830 1.00 0.00 H new ATOM 0 HG11 VAL A 602 4.698 -4.026 3.845 1.00 0.00 H new ATOM 0 HG12 VAL A 602 4.288 -5.420 2.817 1.00 0.00 H new ATOM 0 HG13 VAL A 602 3.709 -3.794 2.384 1.00 0.00 H new ATOM 0 HG21 VAL A 602 2.980 -2.973 5.266 1.00 0.00 H new ATOM 0 HG22 VAL A 602 1.910 -2.697 3.871 1.00 0.00 H new ATOM 0 HG23 VAL A 602 1.315 -3.601 5.284 1.00 0.00 H new ATOM 562 N LYS A 603 0.198 -3.525 2.265 1.00 0.00 N ATOM 563 CA LYS A 603 -0.233 -2.561 1.260 1.00 0.00 C ATOM 564 C LYS A 603 -0.293 -1.153 1.844 1.00 0.00 C ATOM 565 O LYS A 603 -0.695 -0.962 2.992 1.00 0.00 O ATOM 566 CB LYS A 603 -1.601 -2.946 0.698 1.00 0.00 C ATOM 567 CG LYS A 603 -1.780 -4.443 0.504 1.00 0.00 C ATOM 568 CD LYS A 603 -2.179 -4.783 -0.922 1.00 0.00 C ATOM 569 CE LYS A 603 -3.414 -5.670 -0.962 1.00 0.00 C ATOM 570 NZ LYS A 603 -3.122 -7.050 -0.486 1.00 0.00 N ATOM 0 H LYS A 603 -0.329 -3.491 3.138 1.00 0.00 H new ATOM 0 HA LYS A 603 0.499 -2.572 0.453 1.00 0.00 H new ATOM 0 HB2 LYS A 603 -2.377 -2.580 1.370 1.00 0.00 H new ATOM 0 HB3 LYS A 603 -1.746 -2.444 -0.259 1.00 0.00 H new ATOM 0 HG2 LYS A 603 -0.851 -4.956 0.754 1.00 0.00 H new ATOM 0 HG3 LYS A 603 -2.541 -4.810 1.192 1.00 0.00 H new ATOM 0 HD2 LYS A 603 -2.372 -3.864 -1.475 1.00 0.00 H new ATOM 0 HD3 LYS A 603 -1.352 -5.287 -1.421 1.00 0.00 H new ATOM 0 HE2 LYS A 603 -4.197 -5.231 -0.344 1.00 0.00 H new ATOM 0 HE3 LYS A 603 -3.799 -5.711 -1.981 1.00 0.00 H new ATOM 0 HZ1 LYS A 603 -3.989 -7.623 -0.529 1.00 0.00 H new ATOM 0 HZ2 LYS A 603 -2.393 -7.479 -1.091 1.00 0.00 H new ATOM 0 HZ3 LYS A 603 -2.779 -7.014 0.495 1.00 0.00 H new ATOM 584 N CYS A 604 0.113 -0.172 1.046 1.00 0.00 N ATOM 585 CA CYS A 604 0.112 1.222 1.479 1.00 0.00 C ATOM 586 C CYS A 604 -0.144 2.159 0.303 1.00 0.00 C ATOM 587 O CYS A 604 -0.271 1.718 -0.839 1.00 0.00 O ATOM 588 CB CYS A 604 1.443 1.572 2.146 1.00 0.00 C ATOM 589 SG CYS A 604 2.887 0.845 1.338 1.00 0.00 S ATOM 0 H CYS A 604 0.448 -0.316 0.093 1.00 0.00 H new ATOM 0 HA CYS A 604 -0.693 1.350 2.202 1.00 0.00 H new ATOM 0 HB2 CYS A 604 1.556 2.656 2.161 1.00 0.00 H new ATOM 0 HB3 CYS A 604 1.415 1.240 3.184 1.00 0.00 H new ATOM 0 HG CYS A 604 3.000 -0.401 1.691 1.00 0.00 H new ATOM 595 N HIS A 605 -0.206 3.456 0.588 1.00 0.00 N ATOM 596 CA HIS A 605 -0.432 4.456 -0.446 1.00 0.00 C ATOM 597 C HIS A 605 0.842 4.670 -1.263 1.00 0.00 C ATOM 598 O HIS A 605 1.878 4.069 -0.979 1.00 0.00 O ATOM 599 CB HIS A 605 -0.890 5.777 0.181 1.00 0.00 C ATOM 600 CG HIS A 605 -2.309 5.751 0.669 1.00 0.00 C ATOM 601 ND1 HIS A 605 -2.648 5.692 2.006 1.00 0.00 N ATOM 602 CD2 HIS A 605 -3.483 5.776 -0.009 1.00 0.00 C ATOM 603 CE1 HIS A 605 -3.962 5.682 2.128 1.00 0.00 C ATOM 604 NE2 HIS A 605 -4.493 5.733 0.921 1.00 0.00 N ATOM 0 H HIS A 605 -0.103 3.838 1.528 1.00 0.00 H new ATOM 0 HA HIS A 605 -1.217 4.097 -1.112 1.00 0.00 H new ATOM 0 HB2 HIS A 605 -0.232 6.021 1.015 1.00 0.00 H new ATOM 0 HB3 HIS A 605 -0.782 6.575 -0.554 1.00 0.00 H new ATOM 0 HD1 HIS A 605 -1.985 5.661 2.780 1.00 0.00 H new ATOM 0 HD2 HIS A 605 -3.602 5.821 -1.081 1.00 0.00 H new ATOM 0 HE1 HIS A 605 -4.510 5.639 3.058 1.00 0.00 H new ATOM 612 N GLU A 606 0.757 5.518 -2.282 1.00 0.00 N ATOM 613 CA GLU A 606 1.903 5.796 -3.144 1.00 0.00 C ATOM 614 C GLU A 606 3.037 6.470 -2.373 1.00 0.00 C ATOM 615 O GLU A 606 4.211 6.194 -2.616 1.00 0.00 O ATOM 616 CB GLU A 606 1.476 6.676 -4.321 1.00 0.00 C ATOM 617 CG GLU A 606 1.426 5.936 -5.648 1.00 0.00 C ATOM 618 CD GLU A 606 0.015 5.552 -6.049 1.00 0.00 C ATOM 619 OE1 GLU A 606 -0.696 6.411 -6.610 1.00 0.00 O ATOM 620 OE2 GLU A 606 -0.378 4.393 -5.800 1.00 0.00 O ATOM 0 H GLU A 606 -0.092 6.025 -2.532 1.00 0.00 H new ATOM 0 HA GLU A 606 2.274 4.843 -3.520 1.00 0.00 H new ATOM 0 HB2 GLU A 606 0.492 7.096 -4.112 1.00 0.00 H new ATOM 0 HB3 GLU A 606 2.168 7.513 -4.407 1.00 0.00 H new ATOM 0 HG2 GLU A 606 1.863 6.562 -6.426 1.00 0.00 H new ATOM 0 HG3 GLU A 606 2.038 5.037 -5.582 1.00 0.00 H new ATOM 627 N LYS A 607 2.684 7.362 -1.453 1.00 0.00 N ATOM 628 CA LYS A 607 3.682 8.077 -0.662 1.00 0.00 C ATOM 629 C LYS A 607 4.012 7.328 0.626 1.00 0.00 C ATOM 630 O LYS A 607 5.158 7.324 1.081 1.00 0.00 O ATOM 631 CB LYS A 607 3.185 9.486 -0.332 1.00 0.00 C ATOM 632 CG LYS A 607 1.884 9.506 0.455 1.00 0.00 C ATOM 633 CD LYS A 607 0.929 10.569 -0.070 1.00 0.00 C ATOM 634 CE LYS A 607 0.958 11.822 0.791 1.00 0.00 C ATOM 635 NZ LYS A 607 1.380 13.020 0.014 1.00 0.00 N ATOM 0 H LYS A 607 1.718 7.607 -1.236 1.00 0.00 H new ATOM 0 HA LYS A 607 4.592 8.145 -1.258 1.00 0.00 H new ATOM 0 HB2 LYS A 607 3.953 10.008 0.239 1.00 0.00 H new ATOM 0 HB3 LYS A 607 3.046 10.040 -1.261 1.00 0.00 H new ATOM 0 HG2 LYS A 607 1.408 8.527 0.397 1.00 0.00 H new ATOM 0 HG3 LYS A 607 2.097 9.695 1.507 1.00 0.00 H new ATOM 0 HD2 LYS A 607 1.197 10.825 -1.095 1.00 0.00 H new ATOM 0 HD3 LYS A 607 -0.084 10.168 -0.096 1.00 0.00 H new ATOM 0 HE2 LYS A 607 -0.031 11.994 1.215 1.00 0.00 H new ATOM 0 HE3 LYS A 607 1.641 11.672 1.627 1.00 0.00 H new ATOM 0 HZ1 LYS A 607 1.387 13.853 0.637 1.00 0.00 H new ATOM 0 HZ2 LYS A 607 2.334 12.867 -0.369 1.00 0.00 H new ATOM 0 HZ3 LYS A 607 0.714 13.178 -0.769 1.00 0.00 H new ATOM 649 N CYS A 608 3.003 6.699 1.215 1.00 0.00 N ATOM 650 CA CYS A 608 3.191 5.954 2.452 1.00 0.00 C ATOM 651 C CYS A 608 4.177 4.804 2.264 1.00 0.00 C ATOM 652 O CYS A 608 4.743 4.301 3.234 1.00 0.00 O ATOM 653 CB CYS A 608 1.851 5.427 2.962 1.00 0.00 C ATOM 654 SG CYS A 608 0.882 6.655 3.868 1.00 0.00 S ATOM 0 H CYS A 608 2.048 6.690 0.857 1.00 0.00 H new ATOM 0 HA CYS A 608 3.609 6.635 3.193 1.00 0.00 H new ATOM 0 HB2 CYS A 608 1.266 5.069 2.115 1.00 0.00 H new ATOM 0 HB3 CYS A 608 2.031 4.570 3.610 1.00 0.00 H new ATOM 0 HG CYS A 608 1.598 7.144 4.837 1.00 0.00 H new ATOM 659 N GLN A 609 4.386 4.392 1.015 1.00 0.00 N ATOM 660 CA GLN A 609 5.315 3.305 0.719 1.00 0.00 C ATOM 661 C GLN A 609 6.700 3.618 1.275 1.00 0.00 C ATOM 662 O GLN A 609 7.423 2.724 1.715 1.00 0.00 O ATOM 663 CB GLN A 609 5.390 3.058 -0.792 1.00 0.00 C ATOM 664 CG GLN A 609 6.203 4.097 -1.548 1.00 0.00 C ATOM 665 CD GLN A 609 6.340 3.771 -3.023 1.00 0.00 C ATOM 666 OE1 GLN A 609 7.298 3.120 -3.440 1.00 0.00 O ATOM 667 NE2 GLN A 609 5.379 4.222 -3.821 1.00 0.00 N ATOM 0 H GLN A 609 3.927 4.792 0.197 1.00 0.00 H new ATOM 0 HA GLN A 609 4.946 2.399 1.200 1.00 0.00 H new ATOM 0 HB2 GLN A 609 5.824 2.074 -0.968 1.00 0.00 H new ATOM 0 HB3 GLN A 609 4.378 3.038 -1.197 1.00 0.00 H new ATOM 0 HG2 GLN A 609 5.730 5.073 -1.438 1.00 0.00 H new ATOM 0 HG3 GLN A 609 7.195 4.171 -1.102 1.00 0.00 H new ATOM 0 HE21 GLN A 609 4.603 4.758 -3.432 1.00 0.00 H new ATOM 0 HE22 GLN A 609 5.417 4.033 -4.823 1.00 0.00 H new ATOM 676 N ASP A 610 7.057 4.898 1.260 1.00 0.00 N ATOM 677 CA ASP A 610 8.347 5.339 1.771 1.00 0.00 C ATOM 678 C ASP A 610 8.254 5.627 3.264 1.00 0.00 C ATOM 679 O ASP A 610 9.208 5.411 4.011 1.00 0.00 O ATOM 680 CB ASP A 610 8.817 6.589 1.025 1.00 0.00 C ATOM 681 CG ASP A 610 9.715 6.257 -0.151 1.00 0.00 C ATOM 682 OD1 ASP A 610 10.387 5.206 -0.107 1.00 0.00 O ATOM 683 OD2 ASP A 610 9.746 7.050 -1.116 1.00 0.00 O ATOM 0 H ASP A 610 6.469 5.649 0.898 1.00 0.00 H new ATOM 0 HA ASP A 610 9.073 4.541 1.611 1.00 0.00 H new ATOM 0 HB2 ASP A 610 7.949 7.145 0.670 1.00 0.00 H new ATOM 0 HB3 ASP A 610 9.353 7.241 1.715 1.00 0.00 H new ATOM 688 N LEU A 611 7.094 6.116 3.691 1.00 0.00 N ATOM 689 CA LEU A 611 6.869 6.434 5.097 1.00 0.00 C ATOM 690 C LEU A 611 6.759 5.165 5.935 1.00 0.00 C ATOM 691 O LEU A 611 7.121 5.153 7.111 1.00 0.00 O ATOM 692 CB LEU A 611 5.601 7.273 5.253 1.00 0.00 C ATOM 693 CG LEU A 611 5.588 8.569 4.445 1.00 0.00 C ATOM 694 CD1 LEU A 611 4.169 8.931 4.035 1.00 0.00 C ATOM 695 CD2 LEU A 611 6.222 9.699 5.243 1.00 0.00 C ATOM 0 H LEU A 611 6.295 6.301 3.084 1.00 0.00 H new ATOM 0 HA LEU A 611 7.724 7.008 5.454 1.00 0.00 H new ATOM 0 HB2 LEU A 611 4.743 6.668 4.958 1.00 0.00 H new ATOM 0 HB3 LEU A 611 5.471 7.517 6.307 1.00 0.00 H new ATOM 0 HG LEU A 611 6.175 8.416 3.539 1.00 0.00 H new ATOM 0 HD11 LEU A 611 4.181 9.857 3.460 1.00 0.00 H new ATOM 0 HD12 LEU A 611 3.751 8.131 3.424 1.00 0.00 H new ATOM 0 HD13 LEU A 611 3.556 9.065 4.926 1.00 0.00 H new ATOM 0 HD21 LEU A 611 6.205 10.615 4.653 1.00 0.00 H new ATOM 0 HD22 LEU A 611 5.662 9.851 6.166 1.00 0.00 H new ATOM 0 HD23 LEU A 611 7.254 9.441 5.482 1.00 0.00 H new