USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 236 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 Single : A 658 GLN : amide:sc= 0 X(o=0,f=-0.015) USER MOD Single : A 665 LYS NZ :NH3+ 164:sc= 0 (180deg=-0.394) USER MOD Single : A 668 SER OG : rot 180:sc= 0.0283 USER MOD Single : A 676 THR OG1 : rot 180:sc= -1.63 USER MOD Single : A 677 ASN : amide:sc= 0 X(o=0,f=-0.0034) USER MOD Single : A 681 TYR OH : rot 180:sc= 0 USER MOD Single : A 683 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 657 18.037 2.669 -7.137 1.00 0.00 N ATOM 2 CA GLU A 657 17.553 2.776 -5.731 1.00 0.00 C ATOM 3 C GLU A 657 17.155 4.221 -5.417 1.00 0.00 C ATOM 4 O GLU A 657 16.176 4.473 -4.741 1.00 0.00 O ATOM 5 CB GLU A 657 18.740 2.346 -4.869 1.00 0.00 C ATOM 6 CG GLU A 657 18.301 2.250 -3.406 1.00 0.00 C ATOM 7 CD GLU A 657 19.524 1.995 -2.522 1.00 0.00 C ATOM 8 OE1 GLU A 657 20.079 0.912 -2.609 1.00 0.00 O ATOM 9 OE2 GLU A 657 19.885 2.888 -1.772 1.00 0.00 O ATOM 0 HA GLU A 657 16.673 2.159 -5.549 1.00 0.00 H new ATOM 0 HB2 GLU A 657 19.120 1.383 -5.209 1.00 0.00 H new ATOM 0 HB3 GLU A 657 19.554 3.064 -4.969 1.00 0.00 H new ATOM 0 HG2 GLU A 657 17.806 3.172 -3.103 1.00 0.00 H new ATOM 0 HG3 GLU A 657 17.577 1.444 -3.285 1.00 0.00 H new ATOM 18 N GLN A 658 17.908 5.172 -5.902 1.00 0.00 N ATOM 19 CA GLN A 658 17.576 6.602 -5.634 1.00 0.00 C ATOM 20 C GLN A 658 17.887 7.456 -6.865 1.00 0.00 C ATOM 21 O GLN A 658 18.143 6.945 -7.938 1.00 0.00 O ATOM 22 CB GLN A 658 18.473 7.002 -4.462 1.00 0.00 C ATOM 23 CG GLN A 658 17.850 6.516 -3.152 1.00 0.00 C ATOM 24 CD GLN A 658 18.882 6.619 -2.027 1.00 0.00 C ATOM 25 OE1 GLN A 658 19.886 5.934 -2.044 1.00 0.00 O ATOM 26 NE2 GLN A 658 18.675 7.451 -1.044 1.00 0.00 N ATOM 0 H GLN A 658 18.740 5.020 -6.473 1.00 0.00 H new ATOM 0 HA GLN A 658 16.520 6.747 -5.407 1.00 0.00 H new ATOM 0 HB2 GLN A 658 19.466 6.570 -4.587 1.00 0.00 H new ATOM 0 HB3 GLN A 658 18.597 8.085 -4.438 1.00 0.00 H new ATOM 0 HG2 GLN A 658 16.972 7.115 -2.910 1.00 0.00 H new ATOM 0 HG3 GLN A 658 17.513 5.485 -3.258 1.00 0.00 H new ATOM 0 HE21 GLN A 658 17.832 8.025 -1.031 1.00 0.00 H new ATOM 0 HE22 GLN A 658 19.356 7.527 -0.288 1.00 0.00 H new ATOM 35 N GLU A 659 17.868 8.755 -6.718 1.00 0.00 N ATOM 36 CA GLU A 659 18.163 9.646 -7.879 1.00 0.00 C ATOM 37 C GLU A 659 19.578 9.384 -8.394 1.00 0.00 C ATOM 38 O GLU A 659 20.538 9.964 -7.925 1.00 0.00 O ATOM 39 CB GLU A 659 18.053 11.069 -7.335 1.00 0.00 C ATOM 40 CG GLU A 659 16.663 11.286 -6.730 1.00 0.00 C ATOM 41 CD GLU A 659 16.226 12.733 -6.958 1.00 0.00 C ATOM 42 OE1 GLU A 659 17.036 13.619 -6.737 1.00 0.00 O ATOM 43 OE2 GLU A 659 15.089 12.933 -7.350 1.00 0.00 O ATOM 0 H GLU A 659 17.661 9.238 -5.844 1.00 0.00 H new ATOM 0 HA GLU A 659 17.479 9.476 -8.710 1.00 0.00 H new ATOM 0 HB2 GLU A 659 18.820 11.240 -6.579 1.00 0.00 H new ATOM 0 HB3 GLU A 659 18.228 11.789 -8.135 1.00 0.00 H new ATOM 0 HG2 GLU A 659 15.946 10.603 -7.185 1.00 0.00 H new ATOM 0 HG3 GLU A 659 16.681 11.065 -5.663 1.00 0.00 H new ATOM 50 N LEU A 660 19.709 8.516 -9.355 1.00 0.00 N ATOM 51 CA LEU A 660 21.059 8.207 -9.911 1.00 0.00 C ATOM 52 C LEU A 660 21.377 9.121 -11.098 1.00 0.00 C ATOM 53 O LEU A 660 22.287 8.867 -11.863 1.00 0.00 O ATOM 54 CB LEU A 660 20.980 6.748 -10.361 1.00 0.00 C ATOM 55 CG LEU A 660 21.311 5.831 -9.182 1.00 0.00 C ATOM 56 CD1 LEU A 660 20.876 4.401 -9.507 1.00 0.00 C ATOM 57 CD2 LEU A 660 22.820 5.857 -8.925 1.00 0.00 C ATOM 0 H LEU A 660 18.938 8.004 -9.783 1.00 0.00 H new ATOM 0 HA LEU A 660 21.848 8.366 -9.176 1.00 0.00 H new ATOM 0 HB2 LEU A 660 19.982 6.526 -10.738 1.00 0.00 H new ATOM 0 HB3 LEU A 660 21.677 6.571 -11.180 1.00 0.00 H new ATOM 0 HG LEU A 660 20.783 6.178 -8.294 1.00 0.00 H new ATOM 0 HD11 LEU A 660 21.112 3.749 -8.666 1.00 0.00 H new ATOM 0 HD12 LEU A 660 19.802 4.380 -9.691 1.00 0.00 H new ATOM 0 HD13 LEU A 660 21.403 4.053 -10.395 1.00 0.00 H new ATOM 0 HD21 LEU A 660 23.057 5.204 -8.085 1.00 0.00 H new ATOM 0 HD22 LEU A 660 23.347 5.510 -9.814 1.00 0.00 H new ATOM 0 HD23 LEU A 660 23.132 6.875 -8.692 1.00 0.00 H new ATOM 69 N LEU A 661 20.634 10.181 -11.254 1.00 0.00 N ATOM 70 CA LEU A 661 20.885 11.116 -12.388 1.00 0.00 C ATOM 71 C LEU A 661 21.621 12.357 -11.894 1.00 0.00 C ATOM 72 O LEU A 661 22.084 13.176 -12.665 1.00 0.00 O ATOM 73 CB LEU A 661 19.501 11.498 -12.922 1.00 0.00 C ATOM 74 CG LEU A 661 18.537 10.312 -12.811 1.00 0.00 C ATOM 75 CD1 LEU A 661 17.184 10.707 -13.398 1.00 0.00 C ATOM 76 CD2 LEU A 661 19.104 9.118 -13.584 1.00 0.00 C ATOM 0 H LEU A 661 19.860 10.442 -10.643 1.00 0.00 H new ATOM 0 HA LEU A 661 21.503 10.658 -13.160 1.00 0.00 H new ATOM 0 HB2 LEU A 661 19.109 12.346 -12.361 1.00 0.00 H new ATOM 0 HB3 LEU A 661 19.580 11.814 -13.962 1.00 0.00 H new ATOM 0 HG LEU A 661 18.414 10.037 -11.764 1.00 0.00 H new ATOM 0 HD11 LEU A 661 16.495 9.866 -13.321 1.00 0.00 H new ATOM 0 HD12 LEU A 661 16.782 11.557 -12.847 1.00 0.00 H new ATOM 0 HD13 LEU A 661 17.308 10.980 -14.446 1.00 0.00 H new ATOM 0 HD21 LEU A 661 18.418 8.275 -13.505 1.00 0.00 H new ATOM 0 HD22 LEU A 661 19.227 9.389 -14.633 1.00 0.00 H new ATOM 0 HD23 LEU A 661 20.071 8.840 -13.165 1.00 0.00 H new ATOM 88 N GLU A 662 21.725 12.491 -10.612 1.00 0.00 N ATOM 89 CA GLU A 662 22.425 13.671 -10.026 1.00 0.00 C ATOM 90 C GLU A 662 23.927 13.390 -9.910 1.00 0.00 C ATOM 91 O GLU A 662 24.354 12.253 -9.887 1.00 0.00 O ATOM 92 CB GLU A 662 21.804 13.852 -8.642 1.00 0.00 C ATOM 93 CG GLU A 662 20.372 14.369 -8.788 1.00 0.00 C ATOM 94 CD GLU A 662 19.795 14.675 -7.406 1.00 0.00 C ATOM 95 OE1 GLU A 662 20.003 13.876 -6.509 1.00 0.00 O ATOM 96 OE2 GLU A 662 19.153 15.704 -7.268 1.00 0.00 O ATOM 0 H GLU A 662 21.353 11.830 -9.930 1.00 0.00 H new ATOM 0 HA GLU A 662 22.316 14.564 -10.641 1.00 0.00 H new ATOM 0 HB2 GLU A 662 21.806 12.904 -8.104 1.00 0.00 H new ATOM 0 HB3 GLU A 662 22.397 14.553 -8.055 1.00 0.00 H new ATOM 0 HG2 GLU A 662 20.360 15.267 -9.405 1.00 0.00 H new ATOM 0 HG3 GLU A 662 19.756 13.626 -9.294 1.00 0.00 H new ATOM 103 N LEU A 663 24.728 14.420 -9.837 1.00 0.00 N ATOM 104 CA LEU A 663 26.201 14.217 -9.723 1.00 0.00 C ATOM 105 C LEU A 663 26.562 13.651 -8.345 1.00 0.00 C ATOM 106 O LEU A 663 27.648 13.149 -8.138 1.00 0.00 O ATOM 107 CB LEU A 663 26.806 15.608 -9.907 1.00 0.00 C ATOM 108 CG LEU A 663 26.683 16.028 -11.376 1.00 0.00 C ATOM 109 CD1 LEU A 663 26.050 17.417 -11.460 1.00 0.00 C ATOM 110 CD2 LEU A 663 28.074 16.063 -12.016 1.00 0.00 C ATOM 0 H LEU A 663 24.425 15.394 -9.851 1.00 0.00 H new ATOM 0 HA LEU A 663 26.575 13.506 -10.460 1.00 0.00 H new ATOM 0 HB2 LEU A 663 26.293 16.327 -9.268 1.00 0.00 H new ATOM 0 HB3 LEU A 663 27.853 15.604 -9.605 1.00 0.00 H new ATOM 0 HG LEU A 663 26.056 15.311 -11.906 1.00 0.00 H new ATOM 0 HD11 LEU A 663 25.963 17.715 -12.505 1.00 0.00 H new ATOM 0 HD12 LEU A 663 25.059 17.393 -11.006 1.00 0.00 H new ATOM 0 HD13 LEU A 663 26.676 18.135 -10.929 1.00 0.00 H new ATOM 0 HD21 LEU A 663 27.986 16.362 -13.061 1.00 0.00 H new ATOM 0 HD22 LEU A 663 28.701 16.779 -11.485 1.00 0.00 H new ATOM 0 HD23 LEU A 663 28.526 15.073 -11.958 1.00 0.00 H new ATOM 122 N ASP A 664 25.661 13.729 -7.404 1.00 0.00 N ATOM 123 CA ASP A 664 25.952 13.195 -6.041 1.00 0.00 C ATOM 124 C ASP A 664 26.114 11.674 -6.096 1.00 0.00 C ATOM 125 O ASP A 664 27.146 11.138 -5.742 1.00 0.00 O ATOM 126 CB ASP A 664 24.737 13.576 -5.194 1.00 0.00 C ATOM 127 CG ASP A 664 24.747 15.084 -4.935 1.00 0.00 C ATOM 128 OD1 ASP A 664 24.901 15.828 -5.889 1.00 0.00 O ATOM 129 OD2 ASP A 664 24.601 15.468 -3.786 1.00 0.00 O ATOM 0 H ASP A 664 24.735 14.140 -7.519 1.00 0.00 H new ATOM 0 HA ASP A 664 26.876 13.599 -5.628 1.00 0.00 H new ATOM 0 HB2 ASP A 664 23.819 13.291 -5.707 1.00 0.00 H new ATOM 0 HB3 ASP A 664 24.755 13.034 -4.249 1.00 0.00 H new ATOM 134 N LYS A 665 25.102 10.974 -6.538 1.00 0.00 N ATOM 135 CA LYS A 665 25.200 9.487 -6.619 1.00 0.00 C ATOM 136 C LYS A 665 26.344 9.085 -7.553 1.00 0.00 C ATOM 137 O LYS A 665 26.983 8.068 -7.367 1.00 0.00 O ATOM 138 CB LYS A 665 23.855 9.028 -7.188 1.00 0.00 C ATOM 139 CG LYS A 665 22.816 8.968 -6.065 1.00 0.00 C ATOM 140 CD LYS A 665 22.081 7.626 -6.114 1.00 0.00 C ATOM 141 CE LYS A 665 22.939 6.550 -5.445 1.00 0.00 C ATOM 142 NZ LYS A 665 21.975 5.489 -5.040 1.00 0.00 N ATOM 0 H LYS A 665 24.213 11.368 -6.846 1.00 0.00 H new ATOM 0 HA LYS A 665 25.406 9.033 -5.649 1.00 0.00 H new ATOM 0 HB2 LYS A 665 23.524 9.715 -7.967 1.00 0.00 H new ATOM 0 HB3 LYS A 665 23.961 8.047 -7.652 1.00 0.00 H new ATOM 0 HG2 LYS A 665 23.304 9.091 -5.098 1.00 0.00 H new ATOM 0 HG3 LYS A 665 22.105 9.787 -6.170 1.00 0.00 H new ATOM 0 HD2 LYS A 665 21.120 7.707 -5.607 1.00 0.00 H new ATOM 0 HD3 LYS A 665 21.874 7.350 -7.148 1.00 0.00 H new ATOM 0 HE2 LYS A 665 23.690 6.160 -6.132 1.00 0.00 H new ATOM 0 HE3 LYS A 665 23.472 6.950 -4.582 1.00 0.00 H new ATOM 0 HZ1 LYS A 665 22.493 4.613 -4.826 1.00 0.00 H new ATOM 0 HZ2 LYS A 665 21.454 5.798 -4.195 1.00 0.00 H new ATOM 0 HZ3 LYS A 665 21.305 5.315 -5.816 1.00 0.00 H new ATOM 156 N TRP A 666 26.609 9.881 -8.554 1.00 0.00 N ATOM 157 CA TRP A 666 27.713 9.561 -9.505 1.00 0.00 C ATOM 158 C TRP A 666 29.049 10.083 -8.968 1.00 0.00 C ATOM 159 O TRP A 666 30.104 9.701 -9.436 1.00 0.00 O ATOM 160 CB TRP A 666 27.342 10.294 -10.794 1.00 0.00 C ATOM 161 CG TRP A 666 26.643 9.355 -11.721 1.00 0.00 C ATOM 162 CD1 TRP A 666 25.339 9.429 -12.072 1.00 0.00 C ATOM 163 CD2 TRP A 666 27.192 8.205 -12.420 1.00 0.00 C ATOM 164 NE1 TRP A 666 25.053 8.393 -12.944 1.00 0.00 N ATOM 165 CE2 TRP A 666 26.165 7.611 -13.190 1.00 0.00 C ATOM 166 CE3 TRP A 666 28.470 7.628 -12.458 1.00 0.00 C ATOM 167 CZ2 TRP A 666 26.401 6.480 -13.972 1.00 0.00 C ATOM 168 CZ3 TRP A 666 28.714 6.491 -13.243 1.00 0.00 C ATOM 169 CH2 TRP A 666 27.680 5.917 -13.999 1.00 0.00 C ATOM 0 H TRP A 666 26.105 10.745 -8.755 1.00 0.00 H new ATOM 0 HA TRP A 666 27.828 8.487 -9.655 1.00 0.00 H new ATOM 0 HB2 TRP A 666 26.699 11.144 -10.568 1.00 0.00 H new ATOM 0 HB3 TRP A 666 28.239 10.690 -11.270 1.00 0.00 H new ATOM 0 HD1 TRP A 666 24.637 10.174 -11.728 1.00 0.00 H new ATOM 0 HE1 TRP A 666 24.134 8.227 -13.355 1.00 0.00 H new ATOM 0 HE3 TRP A 666 29.272 8.062 -11.879 1.00 0.00 H new ATOM 0 HZ2 TRP A 666 25.602 6.043 -14.552 1.00 0.00 H new ATOM 0 HZ3 TRP A 666 29.702 6.055 -13.266 1.00 0.00 H new ATOM 0 HH2 TRP A 666 27.872 5.041 -14.601 1.00 0.00 H new ATOM 180 N ALA A 667 29.014 10.977 -8.017 1.00 0.00 N ATOM 181 CA ALA A 667 30.291 11.542 -7.490 1.00 0.00 C ATOM 182 C ALA A 667 31.103 10.484 -6.743 1.00 0.00 C ATOM 183 O ALA A 667 32.318 10.468 -6.806 1.00 0.00 O ATOM 184 CB ALA A 667 29.873 12.668 -6.550 1.00 0.00 C ATOM 0 H ALA A 667 28.164 11.339 -7.585 1.00 0.00 H new ATOM 0 HA ALA A 667 30.933 11.898 -8.296 1.00 0.00 H new ATOM 0 HB1 ALA A 667 30.761 13.133 -6.122 1.00 0.00 H new ATOM 0 HB2 ALA A 667 29.305 13.414 -7.106 1.00 0.00 H new ATOM 0 HB3 ALA A 667 29.254 12.263 -5.749 1.00 0.00 H new ATOM 190 N SER A 668 30.452 9.605 -6.030 1.00 0.00 N ATOM 191 CA SER A 668 31.208 8.561 -5.278 1.00 0.00 C ATOM 192 C SER A 668 31.926 7.627 -6.251 1.00 0.00 C ATOM 193 O SER A 668 32.842 6.921 -5.878 1.00 0.00 O ATOM 194 CB SER A 668 30.160 7.806 -4.462 1.00 0.00 C ATOM 195 OG SER A 668 29.064 7.467 -5.301 1.00 0.00 O ATOM 0 H SER A 668 29.437 9.564 -5.935 1.00 0.00 H new ATOM 0 HA SER A 668 31.975 8.992 -4.634 1.00 0.00 H new ATOM 0 HB2 SER A 668 30.597 6.904 -4.034 1.00 0.00 H new ATOM 0 HB3 SER A 668 29.819 8.421 -3.630 1.00 0.00 H new ATOM 0 HG SER A 668 28.391 6.981 -4.780 1.00 0.00 H new ATOM 201 N LEU A 669 31.536 7.624 -7.498 1.00 0.00 N ATOM 202 CA LEU A 669 32.212 6.746 -8.487 1.00 0.00 C ATOM 203 C LEU A 669 33.529 7.380 -8.928 1.00 0.00 C ATOM 204 O LEU A 669 34.552 6.728 -9.009 1.00 0.00 O ATOM 205 CB LEU A 669 31.232 6.656 -9.646 1.00 0.00 C ATOM 206 CG LEU A 669 30.197 5.576 -9.335 1.00 0.00 C ATOM 207 CD1 LEU A 669 28.872 6.235 -8.962 1.00 0.00 C ATOM 208 CD2 LEU A 669 30.000 4.685 -10.563 1.00 0.00 C ATOM 0 H LEU A 669 30.777 8.194 -7.871 1.00 0.00 H new ATOM 0 HA LEU A 669 32.458 5.762 -8.087 1.00 0.00 H new ATOM 0 HB2 LEU A 669 30.740 7.617 -9.799 1.00 0.00 H new ATOM 0 HB3 LEU A 669 31.760 6.417 -10.569 1.00 0.00 H new ATOM 0 HG LEU A 669 30.547 4.967 -8.501 1.00 0.00 H new ATOM 0 HD11 LEU A 669 28.133 5.465 -8.740 1.00 0.00 H new ATOM 0 HD12 LEU A 669 29.014 6.866 -8.085 1.00 0.00 H new ATOM 0 HD13 LEU A 669 28.522 6.845 -9.795 1.00 0.00 H new ATOM 0 HD21 LEU A 669 29.261 3.915 -10.339 1.00 0.00 H new ATOM 0 HD22 LEU A 669 29.651 5.290 -11.400 1.00 0.00 H new ATOM 0 HD23 LEU A 669 30.947 4.214 -10.826 1.00 0.00 H new ATOM 220 N TRP A 670 33.521 8.667 -9.182 1.00 0.00 N ATOM 221 CA TRP A 670 34.783 9.355 -9.574 1.00 0.00 C ATOM 222 C TRP A 670 35.794 9.151 -8.449 1.00 0.00 C ATOM 223 O TRP A 670 36.976 8.989 -8.680 1.00 0.00 O ATOM 224 CB TRP A 670 34.417 10.833 -9.724 1.00 0.00 C ATOM 225 CG TRP A 670 35.325 11.472 -10.725 1.00 0.00 C ATOM 226 CD1 TRP A 670 34.959 11.861 -11.967 1.00 0.00 C ATOM 227 CD2 TRP A 670 36.738 11.801 -10.592 1.00 0.00 C ATOM 228 NE1 TRP A 670 36.058 12.409 -12.606 1.00 0.00 N ATOM 229 CE2 TRP A 670 37.178 12.394 -11.798 1.00 0.00 C ATOM 230 CE3 TRP A 670 37.671 11.644 -9.550 1.00 0.00 C ATOM 231 CZ2 TRP A 670 38.497 12.817 -11.967 1.00 0.00 C ATOM 232 CZ3 TRP A 670 38.999 12.069 -9.717 1.00 0.00 C ATOM 233 CH2 TRP A 670 39.412 12.653 -10.923 1.00 0.00 C ATOM 0 H TRP A 670 32.696 9.265 -9.134 1.00 0.00 H new ATOM 0 HA TRP A 670 35.217 8.975 -10.499 1.00 0.00 H new ATOM 0 HB2 TRP A 670 33.379 10.931 -10.043 1.00 0.00 H new ATOM 0 HB3 TRP A 670 34.504 11.340 -8.763 1.00 0.00 H new ATOM 0 HD1 TRP A 670 33.971 11.761 -12.391 1.00 0.00 H new ATOM 0 HE1 TRP A 670 36.043 12.778 -13.557 1.00 0.00 H new ATOM 0 HE3 TRP A 670 37.364 11.194 -8.617 1.00 0.00 H new ATOM 0 HZ2 TRP A 670 38.809 13.268 -12.898 1.00 0.00 H new ATOM 0 HZ3 TRP A 670 39.707 11.945 -8.911 1.00 0.00 H new ATOM 0 HH2 TRP A 670 40.435 12.976 -11.045 1.00 0.00 H new ATOM 244 N ALA A 671 35.324 9.128 -7.227 1.00 0.00 N ATOM 245 CA ALA A 671 36.239 8.900 -6.076 1.00 0.00 C ATOM 246 C ALA A 671 36.682 7.439 -6.088 1.00 0.00 C ATOM 247 O ALA A 671 37.739 7.087 -5.605 1.00 0.00 O ATOM 248 CB ALA A 671 35.406 9.205 -4.830 1.00 0.00 C ATOM 0 H ALA A 671 34.343 9.258 -6.980 1.00 0.00 H new ATOM 0 HA ALA A 671 37.134 9.522 -6.110 1.00 0.00 H new ATOM 0 HB1 ALA A 671 36.017 9.058 -3.939 1.00 0.00 H new ATOM 0 HB2 ALA A 671 35.061 10.238 -4.867 1.00 0.00 H new ATOM 0 HB3 ALA A 671 34.546 8.536 -4.795 1.00 0.00 H new ATOM 254 N TRP A 672 35.842 6.584 -6.615 1.00 0.00 N ATOM 255 CA TRP A 672 36.148 5.128 -6.644 1.00 0.00 C ATOM 256 C TRP A 672 37.407 4.850 -7.472 1.00 0.00 C ATOM 257 O TRP A 672 38.328 4.208 -7.012 1.00 0.00 O ATOM 258 CB TRP A 672 34.905 4.483 -7.276 1.00 0.00 C ATOM 259 CG TRP A 672 34.234 3.601 -6.274 1.00 0.00 C ATOM 260 CD1 TRP A 672 33.096 3.889 -5.599 1.00 0.00 C ATOM 261 CD2 TRP A 672 34.653 2.295 -5.829 1.00 0.00 C ATOM 262 NE1 TRP A 672 32.798 2.828 -4.760 1.00 0.00 N ATOM 263 CE2 TRP A 672 33.735 1.818 -4.868 1.00 0.00 C ATOM 264 CE3 TRP A 672 35.739 1.493 -6.170 1.00 0.00 C ATOM 265 CZ2 TRP A 672 33.898 0.571 -4.263 1.00 0.00 C ATOM 266 CZ3 TRP A 672 35.915 0.237 -5.569 1.00 0.00 C ATOM 267 CH2 TRP A 672 34.994 -0.224 -4.613 1.00 0.00 C ATOM 0 H TRP A 672 34.947 6.840 -7.031 1.00 0.00 H new ATOM 0 HA TRP A 672 36.353 4.726 -5.652 1.00 0.00 H new ATOM 0 HB2 TRP A 672 34.215 5.255 -7.616 1.00 0.00 H new ATOM 0 HB3 TRP A 672 35.190 3.902 -8.153 1.00 0.00 H new ATOM 0 HD1 TRP A 672 32.517 4.795 -5.698 1.00 0.00 H new ATOM 0 HE1 TRP A 672 31.989 2.796 -4.140 1.00 0.00 H new ATOM 0 HE3 TRP A 672 36.452 1.840 -6.903 1.00 0.00 H new ATOM 0 HZ2 TRP A 672 33.184 0.223 -3.531 1.00 0.00 H new ATOM 0 HZ3 TRP A 672 36.761 -0.377 -5.842 1.00 0.00 H new ATOM 0 HH2 TRP A 672 35.132 -1.190 -4.150 1.00 0.00 H new ATOM 278 N PHE A 673 37.458 5.307 -8.692 1.00 0.00 N ATOM 279 CA PHE A 673 38.668 5.042 -9.528 1.00 0.00 C ATOM 280 C PHE A 673 39.939 5.461 -8.776 1.00 0.00 C ATOM 281 O PHE A 673 40.919 4.743 -8.746 1.00 0.00 O ATOM 282 CB PHE A 673 38.479 5.892 -10.784 1.00 0.00 C ATOM 283 CG PHE A 673 37.830 5.058 -11.864 1.00 0.00 C ATOM 284 CD1 PHE A 673 38.599 4.157 -12.610 1.00 0.00 C ATOM 285 CD2 PHE A 673 36.458 5.185 -12.117 1.00 0.00 C ATOM 286 CE1 PHE A 673 37.997 3.384 -13.611 1.00 0.00 C ATOM 287 CE2 PHE A 673 35.857 4.412 -13.118 1.00 0.00 C ATOM 288 CZ PHE A 673 36.626 3.511 -13.863 1.00 0.00 C ATOM 0 H PHE A 673 36.722 5.848 -9.146 1.00 0.00 H new ATOM 0 HA PHE A 673 38.779 3.984 -9.767 1.00 0.00 H new ATOM 0 HB2 PHE A 673 37.860 6.760 -10.559 1.00 0.00 H new ATOM 0 HB3 PHE A 673 39.442 6.268 -11.130 1.00 0.00 H new ATOM 0 HD1 PHE A 673 39.656 4.058 -12.414 1.00 0.00 H new ATOM 0 HD2 PHE A 673 35.864 5.879 -11.540 1.00 0.00 H new ATOM 0 HE1 PHE A 673 38.590 2.690 -14.188 1.00 0.00 H new ATOM 0 HE2 PHE A 673 34.800 4.511 -13.315 1.00 0.00 H new ATOM 0 HZ PHE A 673 36.161 2.913 -14.633 1.00 0.00 H new ATOM 298 N ALA A 674 39.932 6.629 -8.189 1.00 0.00 N ATOM 299 CA ALA A 674 41.141 7.120 -7.455 1.00 0.00 C ATOM 300 C ALA A 674 41.391 6.351 -6.143 1.00 0.00 C ATOM 301 O ALA A 674 42.191 6.768 -5.329 1.00 0.00 O ATOM 302 CB ALA A 674 40.836 8.583 -7.147 1.00 0.00 C ATOM 0 H ALA A 674 39.138 7.269 -8.185 1.00 0.00 H new ATOM 0 HA ALA A 674 42.041 6.980 -8.054 1.00 0.00 H new ATOM 0 HB1 ALA A 674 41.674 9.024 -6.607 1.00 0.00 H new ATOM 0 HB2 ALA A 674 40.679 9.126 -8.079 1.00 0.00 H new ATOM 0 HB3 ALA A 674 39.936 8.646 -6.535 1.00 0.00 H new ATOM 308 N ILE A 675 40.742 5.234 -5.930 1.00 0.00 N ATOM 309 CA ILE A 675 40.986 4.460 -4.673 1.00 0.00 C ATOM 310 C ILE A 675 42.339 3.750 -4.760 1.00 0.00 C ATOM 311 O ILE A 675 42.432 2.540 -4.697 1.00 0.00 O ATOM 312 CB ILE A 675 39.857 3.449 -4.622 1.00 0.00 C ATOM 313 CG1 ILE A 675 38.518 4.187 -4.468 1.00 0.00 C ATOM 314 CG2 ILE A 675 40.066 2.475 -3.459 1.00 0.00 C ATOM 315 CD1 ILE A 675 38.137 4.320 -2.989 1.00 0.00 C ATOM 0 H ILE A 675 40.058 4.826 -6.567 1.00 0.00 H new ATOM 0 HA ILE A 675 41.010 5.091 -3.785 1.00 0.00 H new ATOM 0 HB ILE A 675 39.846 2.876 -5.549 1.00 0.00 H new ATOM 0 HG12 ILE A 675 38.589 5.176 -4.920 1.00 0.00 H new ATOM 0 HG13 ILE A 675 37.736 3.647 -5.002 1.00 0.00 H new ATOM 0 HG21 ILE A 675 39.248 1.755 -3.435 1.00 0.00 H new ATOM 0 HG22 ILE A 675 41.010 1.947 -3.592 1.00 0.00 H new ATOM 0 HG23 ILE A 675 40.089 3.029 -2.520 1.00 0.00 H new ATOM 0 HD11 ILE A 675 37.186 4.846 -2.904 1.00 0.00 H new ATOM 0 HD12 ILE A 675 38.044 3.328 -2.547 1.00 0.00 H new ATOM 0 HD13 ILE A 675 38.910 4.881 -2.463 1.00 0.00 H new ATOM 327 N THR A 676 43.382 4.501 -4.912 1.00 0.00 N ATOM 328 CA THR A 676 44.744 3.901 -5.012 1.00 0.00 C ATOM 329 C THR A 676 45.343 3.714 -3.600 1.00 0.00 C ATOM 330 O THR A 676 46.537 3.802 -3.392 1.00 0.00 O ATOM 331 CB THR A 676 45.520 4.912 -5.888 1.00 0.00 C ATOM 332 OG1 THR A 676 45.815 4.309 -7.139 1.00 0.00 O ATOM 333 CG2 THR A 676 46.826 5.353 -5.228 1.00 0.00 C ATOM 0 H THR A 676 43.356 5.519 -4.973 1.00 0.00 H new ATOM 0 HA THR A 676 44.769 2.905 -5.454 1.00 0.00 H new ATOM 0 HB THR A 676 44.894 5.794 -6.019 1.00 0.00 H new ATOM 0 HG1 THR A 676 46.306 4.945 -7.701 1.00 0.00 H new ATOM 0 HG21 THR A 676 47.340 6.063 -5.876 1.00 0.00 H new ATOM 0 HG22 THR A 676 46.608 5.828 -4.271 1.00 0.00 H new ATOM 0 HG23 THR A 676 47.463 4.484 -5.065 1.00 0.00 H new ATOM 341 N ASN A 677 44.516 3.426 -2.631 1.00 0.00 N ATOM 342 CA ASN A 677 45.031 3.215 -1.247 1.00 0.00 C ATOM 343 C ASN A 677 45.536 1.778 -1.082 1.00 0.00 C ATOM 344 O ASN A 677 46.309 1.482 -0.192 1.00 0.00 O ATOM 345 CB ASN A 677 43.829 3.469 -0.335 1.00 0.00 C ATOM 346 CG ASN A 677 43.847 4.923 0.141 1.00 0.00 C ATOM 347 OD1 ASN A 677 44.714 5.317 0.895 1.00 0.00 O ATOM 348 ND2 ASN A 677 42.919 5.743 -0.271 1.00 0.00 N ATOM 0 H ASN A 677 43.506 3.328 -2.738 1.00 0.00 H new ATOM 0 HA ASN A 677 45.868 3.873 -1.013 1.00 0.00 H new ATOM 0 HB2 ASN A 677 42.903 3.262 -0.871 1.00 0.00 H new ATOM 0 HB3 ASN A 677 43.860 2.795 0.521 1.00 0.00 H new ATOM 0 HD21 ASN A 677 42.922 6.714 0.040 1.00 0.00 H new ATOM 0 HD22 ASN A 677 42.191 5.412 -0.904 1.00 0.00 H new ATOM 355 N TRP A 678 45.104 0.885 -1.933 1.00 0.00 N ATOM 356 CA TRP A 678 45.563 -0.533 -1.824 1.00 0.00 C ATOM 357 C TRP A 678 46.991 -0.683 -2.363 1.00 0.00 C ATOM 358 O TRP A 678 47.642 -1.691 -2.171 1.00 0.00 O ATOM 359 CB TRP A 678 44.577 -1.348 -2.670 1.00 0.00 C ATOM 360 CG TRP A 678 44.580 -0.868 -4.087 1.00 0.00 C ATOM 361 CD1 TRP A 678 43.682 -0.009 -4.623 1.00 0.00 C ATOM 362 CD2 TRP A 678 45.500 -1.216 -5.156 1.00 0.00 C ATOM 363 NE1 TRP A 678 44.000 0.195 -5.955 1.00 0.00 N ATOM 364 CE2 TRP A 678 45.114 -0.530 -6.330 1.00 0.00 C ATOM 365 CE3 TRP A 678 46.623 -2.054 -5.215 1.00 0.00 C ATOM 366 CZ2 TRP A 678 45.820 -0.673 -7.525 1.00 0.00 C ATOM 367 CZ3 TRP A 678 47.339 -2.203 -6.415 1.00 0.00 C ATOM 368 CH2 TRP A 678 46.937 -1.513 -7.568 1.00 0.00 C ATOM 0 H TRP A 678 44.455 1.074 -2.697 1.00 0.00 H new ATOM 0 HA TRP A 678 45.583 -0.872 -0.788 1.00 0.00 H new ATOM 0 HB2 TRP A 678 44.847 -2.404 -2.637 1.00 0.00 H new ATOM 0 HB3 TRP A 678 43.574 -1.262 -2.253 1.00 0.00 H new ATOM 0 HD1 TRP A 678 42.853 0.443 -4.098 1.00 0.00 H new ATOM 0 HE1 TRP A 678 43.476 0.806 -6.582 1.00 0.00 H new ATOM 0 HE3 TRP A 678 46.940 -2.589 -4.332 1.00 0.00 H new ATOM 0 HZ2 TRP A 678 45.506 -0.139 -8.410 1.00 0.00 H new ATOM 0 HZ3 TRP A 678 48.202 -2.851 -6.450 1.00 0.00 H new ATOM 0 HH2 TRP A 678 47.490 -1.630 -8.488 1.00 0.00 H new ATOM 379 N LEU A 679 47.472 0.326 -3.041 1.00 0.00 N ATOM 380 CA LEU A 679 48.849 0.274 -3.607 1.00 0.00 C ATOM 381 C LEU A 679 49.901 0.419 -2.505 1.00 0.00 C ATOM 382 O LEU A 679 51.000 -0.091 -2.612 1.00 0.00 O ATOM 383 CB LEU A 679 48.916 1.440 -4.571 1.00 0.00 C ATOM 384 CG LEU A 679 48.180 1.059 -5.854 1.00 0.00 C ATOM 385 CD1 LEU A 679 47.137 2.121 -6.177 1.00 0.00 C ATOM 386 CD2 LEU A 679 49.179 0.948 -7.008 1.00 0.00 C ATOM 0 H LEU A 679 46.964 1.191 -3.227 1.00 0.00 H new ATOM 0 HA LEU A 679 49.053 -0.678 -4.097 1.00 0.00 H new ATOM 0 HB2 LEU A 679 48.463 2.325 -4.125 1.00 0.00 H new ATOM 0 HB3 LEU A 679 49.954 1.689 -4.791 1.00 0.00 H new ATOM 0 HG LEU A 679 47.685 0.098 -5.715 1.00 0.00 H new ATOM 0 HD11 LEU A 679 46.612 1.849 -7.093 1.00 0.00 H new ATOM 0 HD12 LEU A 679 46.423 2.191 -5.356 1.00 0.00 H new ATOM 0 HD13 LEU A 679 47.629 3.084 -6.313 1.00 0.00 H new ATOM 0 HD21 LEU A 679 48.651 0.676 -7.922 1.00 0.00 H new ATOM 0 HD22 LEU A 679 49.679 1.906 -7.150 1.00 0.00 H new ATOM 0 HD23 LEU A 679 49.920 0.183 -6.776 1.00 0.00 H new ATOM 398 N TRP A 680 49.575 1.113 -1.448 1.00 0.00 N ATOM 399 CA TRP A 680 50.557 1.293 -0.339 1.00 0.00 C ATOM 400 C TRP A 680 50.921 -0.057 0.279 1.00 0.00 C ATOM 401 O TRP A 680 51.979 -0.211 0.855 1.00 0.00 O ATOM 402 CB TRP A 680 49.860 2.193 0.683 1.00 0.00 C ATOM 403 CG TRP A 680 50.819 3.225 1.181 1.00 0.00 C ATOM 404 CD1 TRP A 680 50.862 4.511 0.760 1.00 0.00 C ATOM 405 CD2 TRP A 680 51.870 3.086 2.180 1.00 0.00 C ATOM 406 NE1 TRP A 680 51.872 5.169 1.438 1.00 0.00 N ATOM 407 CE2 TRP A 680 52.523 4.334 2.325 1.00 0.00 C ATOM 408 CE3 TRP A 680 52.316 2.010 2.969 1.00 0.00 C ATOM 409 CZ2 TRP A 680 53.580 4.507 3.220 1.00 0.00 C ATOM 410 CZ3 TRP A 680 53.379 2.181 3.870 1.00 0.00 C ATOM 411 CH2 TRP A 680 54.010 3.427 3.994 1.00 0.00 C ATOM 0 H TRP A 680 48.671 1.563 -1.304 1.00 0.00 H new ATOM 0 HA TRP A 680 51.489 1.735 -0.689 1.00 0.00 H new ATOM 0 HB2 TRP A 680 48.995 2.676 0.227 1.00 0.00 H new ATOM 0 HB3 TRP A 680 49.489 1.595 1.516 1.00 0.00 H new ATOM 0 HD1 TRP A 680 50.214 4.951 0.017 1.00 0.00 H new ATOM 0 HE1 TRP A 680 52.108 6.152 1.300 1.00 0.00 H new ATOM 0 HE3 TRP A 680 51.837 1.046 2.881 1.00 0.00 H new ATOM 0 HZ2 TRP A 680 54.062 5.469 3.313 1.00 0.00 H new ATOM 0 HZ3 TRP A 680 53.713 1.348 4.471 1.00 0.00 H new ATOM 0 HH2 TRP A 680 54.828 3.551 4.688 1.00 0.00 H new ATOM 422 N TYR A 681 50.072 -1.043 0.152 1.00 0.00 N ATOM 423 CA TYR A 681 50.413 -2.377 0.727 1.00 0.00 C ATOM 424 C TYR A 681 51.733 -2.858 0.117 1.00 0.00 C ATOM 425 O TYR A 681 52.449 -3.647 0.703 1.00 0.00 O ATOM 426 CB TYR A 681 49.257 -3.298 0.332 1.00 0.00 C ATOM 427 CG TYR A 681 49.500 -4.682 0.885 1.00 0.00 C ATOM 428 CD1 TYR A 681 50.276 -5.598 0.164 1.00 0.00 C ATOM 429 CD2 TYR A 681 48.950 -5.050 2.119 1.00 0.00 C ATOM 430 CE1 TYR A 681 50.501 -6.881 0.676 1.00 0.00 C ATOM 431 CE2 TYR A 681 49.177 -6.333 2.632 1.00 0.00 C ATOM 432 CZ TYR A 681 49.952 -7.248 1.910 1.00 0.00 C ATOM 433 OH TYR A 681 50.175 -8.514 2.415 1.00 0.00 O ATOM 0 H TYR A 681 49.169 -0.984 -0.319 1.00 0.00 H new ATOM 0 HA TYR A 681 50.540 -2.354 1.809 1.00 0.00 H new ATOM 0 HB2 TYR A 681 48.316 -2.902 0.715 1.00 0.00 H new ATOM 0 HB3 TYR A 681 49.167 -3.340 -0.753 1.00 0.00 H new ATOM 0 HD1 TYR A 681 50.701 -5.314 -0.787 1.00 0.00 H new ATOM 0 HD2 TYR A 681 48.351 -4.344 2.675 1.00 0.00 H new ATOM 0 HE1 TYR A 681 51.098 -7.588 0.119 1.00 0.00 H new ATOM 0 HE2 TYR A 681 48.754 -6.616 3.585 1.00 0.00 H new ATOM 0 HH TYR A 681 49.724 -8.605 3.281 1.00 0.00 H new ATOM 443 N ILE A 682 52.065 -2.376 -1.053 1.00 0.00 N ATOM 444 CA ILE A 682 53.341 -2.790 -1.694 1.00 0.00 C ATOM 445 C ILE A 682 54.369 -1.665 -1.567 1.00 0.00 C ATOM 446 O ILE A 682 54.442 -0.779 -2.396 1.00 0.00 O ATOM 447 CB ILE A 682 53.022 -3.041 -3.166 1.00 0.00 C ATOM 448 CG1 ILE A 682 51.545 -3.433 -3.340 1.00 0.00 C ATOM 449 CG2 ILE A 682 53.915 -4.170 -3.672 1.00 0.00 C ATOM 450 CD1 ILE A 682 51.281 -3.842 -4.793 1.00 0.00 C ATOM 0 H ILE A 682 51.505 -1.714 -1.589 1.00 0.00 H new ATOM 0 HA ILE A 682 53.755 -3.681 -1.222 1.00 0.00 H new ATOM 0 HB ILE A 682 53.204 -2.130 -3.736 1.00 0.00 H new ATOM 0 HG12 ILE A 682 51.297 -4.257 -2.671 1.00 0.00 H new ATOM 0 HG13 ILE A 682 50.903 -2.596 -3.066 1.00 0.00 H new ATOM 0 HG21 ILE A 682 53.699 -4.362 -4.723 1.00 0.00 H new ATOM 0 HG22 ILE A 682 54.961 -3.883 -3.563 1.00 0.00 H new ATOM 0 HG23 ILE A 682 53.724 -5.073 -3.092 1.00 0.00 H new ATOM 0 HD11 ILE A 682 50.233 -4.118 -4.909 1.00 0.00 H new ATOM 0 HD12 ILE A 682 51.511 -3.006 -5.454 1.00 0.00 H new ATOM 0 HD13 ILE A 682 51.911 -4.693 -5.052 1.00 0.00 H new ATOM 462 N LYS A 683 55.156 -1.700 -0.539 1.00 0.00 N ATOM 463 CA LYS A 683 56.188 -0.639 -0.342 1.00 0.00 C ATOM 464 C LYS A 683 57.583 -1.194 -0.648 1.00 0.00 C ATOM 465 O LYS A 683 57.751 -2.400 -0.564 1.00 0.00 O ATOM 466 CB LYS A 683 56.076 -0.239 1.133 1.00 0.00 C ATOM 467 CG LYS A 683 56.323 -1.460 2.025 1.00 0.00 C ATOM 468 CD LYS A 683 56.608 -0.998 3.455 1.00 0.00 C ATOM 469 CE LYS A 683 57.964 -0.290 3.504 1.00 0.00 C ATOM 470 NZ LYS A 683 58.280 -0.167 4.955 1.00 0.00 N ATOM 471 OXT LYS A 683 58.458 -0.404 -0.959 1.00 0.00 O ATOM 0 H LYS A 683 55.134 -2.420 0.183 1.00 0.00 H new ATOM 0 HA LYS A 683 56.035 0.213 -1.004 1.00 0.00 H new ATOM 0 HB2 LYS A 683 56.800 0.543 1.363 1.00 0.00 H new ATOM 0 HB3 LYS A 683 55.087 0.174 1.333 1.00 0.00 H new ATOM 0 HG2 LYS A 683 55.453 -2.116 2.010 1.00 0.00 H new ATOM 0 HG3 LYS A 683 57.165 -2.038 1.644 1.00 0.00 H new ATOM 0 HD2 LYS A 683 55.822 -0.324 3.794 1.00 0.00 H new ATOM 0 HD3 LYS A 683 56.608 -1.853 4.131 1.00 0.00 H new ATOM 0 HE2 LYS A 683 58.729 -0.864 2.980 1.00 0.00 H new ATOM 0 HE3 LYS A 683 57.916 0.688 3.026 1.00 0.00 H new ATOM 0 HZ1 LYS A 683 59.197 0.309 5.071 1.00 0.00 H new ATOM 0 HZ2 LYS A 683 57.538 0.390 5.426 1.00 0.00 H new ATOM 0 HZ3 LYS A 683 58.325 -1.114 5.382 1.00 0.00 H new TER 485 LYS A 683