USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=3 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= -2.39 K(o=-2.4,f=-9.2!) USER MOD Single : A 665 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 668 SER OG : rot 180:sc= -0.209 USER MOD Single : A 676 THR OG1 : rot 75:sc= -0.304 USER MOD Single : A 677 ASN : amide:sc= -0.113 K(o=-0.11,f=-1.8!) 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 15.324 14.606 -1.563 1.00 0.00 N ATOM 2 CA GLU A 657 16.658 14.680 -2.224 1.00 0.00 C ATOM 3 C GLU A 657 16.489 14.873 -3.734 1.00 0.00 C ATOM 4 O GLU A 657 15.414 15.172 -4.215 1.00 0.00 O ATOM 5 CB GLU A 657 17.323 13.335 -1.927 1.00 0.00 C ATOM 6 CG GLU A 657 18.283 13.489 -0.745 1.00 0.00 C ATOM 7 CD GLU A 657 19.693 13.779 -1.265 1.00 0.00 C ATOM 8 OE1 GLU A 657 20.056 13.210 -2.281 1.00 0.00 O ATOM 9 OE2 GLU A 657 20.384 14.565 -0.638 1.00 0.00 O ATOM 0 HA GLU A 657 17.253 15.518 -1.861 1.00 0.00 H new ATOM 0 HB2 GLU A 657 16.565 12.586 -1.698 1.00 0.00 H new ATOM 0 HB3 GLU A 657 17.864 12.983 -2.805 1.00 0.00 H new ATOM 0 HG2 GLU A 657 17.950 14.299 -0.096 1.00 0.00 H new ATOM 0 HG3 GLU A 657 18.286 12.579 -0.144 1.00 0.00 H new ATOM 18 N GLN A 658 17.546 14.705 -4.484 1.00 0.00 N ATOM 19 CA GLN A 658 17.451 14.880 -5.962 1.00 0.00 C ATOM 20 C GLN A 658 17.495 13.516 -6.658 1.00 0.00 C ATOM 21 O GLN A 658 17.278 12.489 -6.045 1.00 0.00 O ATOM 22 CB GLN A 658 18.672 15.719 -6.342 1.00 0.00 C ATOM 23 CG GLN A 658 18.597 17.077 -5.640 1.00 0.00 C ATOM 24 CD GLN A 658 19.129 18.167 -6.574 1.00 0.00 C ATOM 25 OE1 GLN A 658 19.914 17.894 -7.460 1.00 0.00 O ATOM 26 NE2 GLN A 658 18.734 19.400 -6.409 1.00 0.00 N ATOM 0 H GLN A 658 18.471 14.454 -4.136 1.00 0.00 H new ATOM 0 HA GLN A 658 16.520 15.360 -6.263 1.00 0.00 H new ATOM 0 HB2 GLN A 658 19.587 15.200 -6.056 1.00 0.00 H new ATOM 0 HB3 GLN A 658 18.709 15.858 -7.422 1.00 0.00 H new ATOM 0 HG2 GLN A 658 17.567 17.296 -5.358 1.00 0.00 H new ATOM 0 HG3 GLN A 658 19.181 17.055 -4.720 1.00 0.00 H new ATOM 0 HE21 GLN A 658 18.075 19.629 -5.665 1.00 0.00 H new ATOM 0 HE22 GLN A 658 19.084 20.134 -7.024 1.00 0.00 H new ATOM 35 N GLU A 659 17.776 13.498 -7.935 1.00 0.00 N ATOM 36 CA GLU A 659 17.835 12.204 -8.671 1.00 0.00 C ATOM 37 C GLU A 659 19.288 11.726 -8.767 1.00 0.00 C ATOM 38 O GLU A 659 20.094 11.990 -7.896 1.00 0.00 O ATOM 39 CB GLU A 659 17.265 12.515 -10.059 1.00 0.00 C ATOM 40 CG GLU A 659 15.848 13.076 -9.919 1.00 0.00 C ATOM 41 CD GLU A 659 15.904 14.604 -9.891 1.00 0.00 C ATOM 42 OE1 GLU A 659 15.980 15.194 -10.956 1.00 0.00 O ATOM 43 OE2 GLU A 659 15.871 15.159 -8.805 1.00 0.00 O ATOM 0 H GLU A 659 17.967 14.326 -8.499 1.00 0.00 H new ATOM 0 HA GLU A 659 17.275 11.411 -8.176 1.00 0.00 H new ATOM 0 HB2 GLU A 659 17.903 13.235 -10.572 1.00 0.00 H new ATOM 0 HB3 GLU A 659 17.250 11.611 -10.668 1.00 0.00 H new ATOM 0 HG2 GLU A 659 15.229 12.740 -10.750 1.00 0.00 H new ATOM 0 HG3 GLU A 659 15.386 12.702 -9.005 1.00 0.00 H new ATOM 50 N LEU A 660 19.630 11.022 -9.814 1.00 0.00 N ATOM 51 CA LEU A 660 21.031 10.529 -9.960 1.00 0.00 C ATOM 52 C LEU A 660 21.861 11.507 -10.794 1.00 0.00 C ATOM 53 O LEU A 660 22.932 11.181 -11.269 1.00 0.00 O ATOM 54 CB LEU A 660 20.907 9.182 -10.673 1.00 0.00 C ATOM 55 CG LEU A 660 20.695 8.075 -9.641 1.00 0.00 C ATOM 56 CD1 LEU A 660 19.806 6.983 -10.238 1.00 0.00 C ATOM 57 CD2 LEU A 660 22.047 7.474 -9.252 1.00 0.00 C ATOM 0 H LEU A 660 19.000 10.767 -10.574 1.00 0.00 H new ATOM 0 HA LEU A 660 21.534 10.436 -8.998 1.00 0.00 H new ATOM 0 HB2 LEU A 660 20.072 9.205 -11.373 1.00 0.00 H new ATOM 0 HB3 LEU A 660 21.807 8.983 -11.256 1.00 0.00 H new ATOM 0 HG LEU A 660 20.214 8.492 -8.756 1.00 0.00 H new ATOM 0 HD11 LEU A 660 19.655 6.194 -9.502 1.00 0.00 H new ATOM 0 HD12 LEU A 660 18.842 7.410 -10.515 1.00 0.00 H new ATOM 0 HD13 LEU A 660 20.286 6.566 -11.123 1.00 0.00 H new ATOM 0 HD21 LEU A 660 21.896 6.684 -8.516 1.00 0.00 H new ATOM 0 HD22 LEU A 660 22.528 7.058 -10.137 1.00 0.00 H new ATOM 0 HD23 LEU A 660 22.681 8.251 -8.826 1.00 0.00 H new ATOM 69 N LEU A 661 21.375 12.702 -10.975 1.00 0.00 N ATOM 70 CA LEU A 661 22.130 13.707 -11.779 1.00 0.00 C ATOM 71 C LEU A 661 22.937 14.634 -10.862 1.00 0.00 C ATOM 72 O LEU A 661 23.572 15.570 -11.304 1.00 0.00 O ATOM 73 CB LEU A 661 21.052 14.451 -12.576 1.00 0.00 C ATOM 74 CG LEU A 661 20.860 15.873 -12.055 1.00 0.00 C ATOM 75 CD1 LEU A 661 21.782 16.822 -12.822 1.00 0.00 C ATOM 76 CD2 LEU A 661 19.405 16.289 -12.266 1.00 0.00 C ATOM 0 H LEU A 661 20.484 13.029 -10.600 1.00 0.00 H new ATOM 0 HA LEU A 661 22.867 13.258 -12.445 1.00 0.00 H new ATOM 0 HB2 LEU A 661 21.331 14.482 -13.629 1.00 0.00 H new ATOM 0 HB3 LEU A 661 20.109 13.908 -12.512 1.00 0.00 H new ATOM 0 HG LEU A 661 21.102 15.915 -10.993 1.00 0.00 H new ATOM 0 HD11 LEU A 661 21.647 17.838 -12.452 1.00 0.00 H new ATOM 0 HD12 LEU A 661 22.819 16.518 -12.678 1.00 0.00 H new ATOM 0 HD13 LEU A 661 21.538 16.787 -13.884 1.00 0.00 H new ATOM 0 HD21 LEU A 661 19.260 17.304 -11.896 1.00 0.00 H new ATOM 0 HD22 LEU A 661 19.167 16.252 -13.329 1.00 0.00 H new ATOM 0 HD23 LEU A 661 18.749 15.608 -11.723 1.00 0.00 H new ATOM 88 N GLU A 662 22.918 14.365 -9.594 1.00 0.00 N ATOM 89 CA GLU A 662 23.681 15.212 -8.630 1.00 0.00 C ATOM 90 C GLU A 662 25.143 14.764 -8.575 1.00 0.00 C ATOM 91 O GLU A 662 25.444 13.586 -8.622 1.00 0.00 O ATOM 92 CB GLU A 662 22.999 14.987 -7.279 1.00 0.00 C ATOM 93 CG GLU A 662 21.865 15.998 -7.105 1.00 0.00 C ATOM 94 CD GLU A 662 21.740 16.377 -5.628 1.00 0.00 C ATOM 95 OE1 GLU A 662 21.731 15.476 -4.805 1.00 0.00 O ATOM 96 OE2 GLU A 662 21.655 17.561 -5.346 1.00 0.00 O ATOM 0 H GLU A 662 22.405 13.590 -9.174 1.00 0.00 H new ATOM 0 HA GLU A 662 23.682 16.264 -8.915 1.00 0.00 H new ATOM 0 HB2 GLU A 662 22.607 13.972 -7.222 1.00 0.00 H new ATOM 0 HB3 GLU A 662 23.723 15.095 -6.472 1.00 0.00 H new ATOM 0 HG2 GLU A 662 22.061 16.887 -7.704 1.00 0.00 H new ATOM 0 HG3 GLU A 662 20.927 15.573 -7.463 1.00 0.00 H new ATOM 103 N LEU A 663 26.055 15.694 -8.476 1.00 0.00 N ATOM 104 CA LEU A 663 27.500 15.323 -8.419 1.00 0.00 C ATOM 105 C LEU A 663 27.784 14.457 -7.189 1.00 0.00 C ATOM 106 O LEU A 663 28.784 13.769 -7.122 1.00 0.00 O ATOM 107 CB LEU A 663 28.248 16.652 -8.325 1.00 0.00 C ATOM 108 CG LEU A 663 28.391 17.253 -9.725 1.00 0.00 C ATOM 109 CD1 LEU A 663 28.263 18.772 -9.643 1.00 0.00 C ATOM 110 CD2 LEU A 663 29.761 16.886 -10.300 1.00 0.00 C ATOM 0 H LEU A 663 25.862 16.695 -8.432 1.00 0.00 H new ATOM 0 HA LEU A 663 27.808 14.742 -9.288 1.00 0.00 H new ATOM 0 HB2 LEU A 663 27.709 17.341 -7.675 1.00 0.00 H new ATOM 0 HB3 LEU A 663 29.231 16.498 -7.881 1.00 0.00 H new ATOM 0 HG LEU A 663 27.608 16.858 -10.372 1.00 0.00 H new ATOM 0 HD11 LEU A 663 28.365 19.200 -10.640 1.00 0.00 H new ATOM 0 HD12 LEU A 663 27.287 19.033 -9.234 1.00 0.00 H new ATOM 0 HD13 LEU A 663 29.046 19.169 -8.996 1.00 0.00 H new ATOM 0 HD21 LEU A 663 29.863 17.314 -11.297 1.00 0.00 H new ATOM 0 HD22 LEU A 663 30.545 17.281 -9.653 1.00 0.00 H new ATOM 0 HD23 LEU A 663 29.852 15.801 -10.359 1.00 0.00 H new ATOM 122 N ASP A 664 26.913 14.485 -6.218 1.00 0.00 N ATOM 123 CA ASP A 664 27.131 13.663 -4.991 1.00 0.00 C ATOM 124 C ASP A 664 27.071 12.173 -5.338 1.00 0.00 C ATOM 125 O ASP A 664 27.992 11.427 -5.072 1.00 0.00 O ATOM 126 CB ASP A 664 25.987 14.041 -4.049 1.00 0.00 C ATOM 127 CG ASP A 664 26.201 15.463 -3.529 1.00 0.00 C ATOM 128 OD1 ASP A 664 26.602 16.306 -4.314 1.00 0.00 O ATOM 129 OD2 ASP A 664 25.961 15.685 -2.354 1.00 0.00 O ATOM 0 H ASP A 664 26.058 15.042 -6.220 1.00 0.00 H new ATOM 0 HA ASP A 664 28.106 13.846 -4.539 1.00 0.00 H new ATOM 0 HB2 ASP A 664 25.034 13.974 -4.573 1.00 0.00 H new ATOM 0 HB3 ASP A 664 25.942 13.341 -3.215 1.00 0.00 H new ATOM 134 N LYS A 665 25.992 11.737 -5.933 1.00 0.00 N ATOM 135 CA LYS A 665 25.871 10.295 -6.301 1.00 0.00 C ATOM 136 C LYS A 665 26.969 9.913 -7.297 1.00 0.00 C ATOM 137 O LYS A 665 27.477 8.809 -7.283 1.00 0.00 O ATOM 138 CB LYS A 665 24.491 10.161 -6.947 1.00 0.00 C ATOM 139 CG LYS A 665 23.419 10.114 -5.856 1.00 0.00 C ATOM 140 CD LYS A 665 22.277 9.199 -6.301 1.00 0.00 C ATOM 141 CE LYS A 665 21.226 9.116 -5.193 1.00 0.00 C ATOM 142 NZ LYS A 665 21.503 7.829 -4.495 1.00 0.00 N ATOM 0 H LYS A 665 25.190 12.316 -6.180 1.00 0.00 H new ATOM 0 HA LYS A 665 25.980 9.638 -5.438 1.00 0.00 H new ATOM 0 HB2 LYS A 665 24.308 11.002 -7.616 1.00 0.00 H new ATOM 0 HB3 LYS A 665 24.448 9.256 -7.553 1.00 0.00 H new ATOM 0 HG2 LYS A 665 23.850 9.748 -4.924 1.00 0.00 H new ATOM 0 HG3 LYS A 665 23.040 11.117 -5.660 1.00 0.00 H new ATOM 0 HD2 LYS A 665 21.826 9.582 -7.216 1.00 0.00 H new ATOM 0 HD3 LYS A 665 22.661 8.204 -6.527 1.00 0.00 H new ATOM 0 HE2 LYS A 665 21.306 9.961 -4.509 1.00 0.00 H new ATOM 0 HE3 LYS A 665 20.217 9.133 -5.604 1.00 0.00 H new ATOM 0 HZ1 LYS A 665 20.821 7.701 -3.720 1.00 0.00 H new ATOM 0 HZ2 LYS A 665 21.413 7.042 -5.169 1.00 0.00 H new ATOM 0 HZ3 LYS A 665 22.468 7.845 -4.108 1.00 0.00 H new ATOM 156 N TRP A 666 27.338 10.820 -8.161 1.00 0.00 N ATOM 157 CA TRP A 666 28.403 10.522 -9.162 1.00 0.00 C ATOM 158 C TRP A 666 29.792 10.759 -8.564 1.00 0.00 C ATOM 159 O TRP A 666 30.790 10.335 -9.112 1.00 0.00 O ATOM 160 CB TRP A 666 28.148 11.508 -10.303 1.00 0.00 C ATOM 161 CG TRP A 666 27.321 10.849 -11.358 1.00 0.00 C ATOM 162 CD1 TRP A 666 26.083 11.239 -11.738 1.00 0.00 C ATOM 163 CD2 TRP A 666 27.654 9.691 -12.170 1.00 0.00 C ATOM 164 NE1 TRP A 666 25.635 10.390 -12.737 1.00 0.00 N ATOM 165 CE2 TRP A 666 26.570 9.418 -13.037 1.00 0.00 C ATOM 166 CE3 TRP A 666 28.782 8.860 -12.234 1.00 0.00 C ATOM 167 CZ2 TRP A 666 26.607 8.355 -13.939 1.00 0.00 C ATOM 168 CZ3 TRP A 666 28.826 7.789 -13.140 1.00 0.00 C ATOM 169 CH2 TRP A 666 27.740 7.536 -13.991 1.00 0.00 C ATOM 0 H TRP A 666 26.945 11.760 -8.217 1.00 0.00 H new ATOM 0 HA TRP A 666 28.375 9.483 -9.490 1.00 0.00 H new ATOM 0 HB2 TRP A 666 27.636 12.393 -9.925 1.00 0.00 H new ATOM 0 HB3 TRP A 666 29.095 11.844 -10.726 1.00 0.00 H new ATOM 0 HD1 TRP A 666 25.534 12.075 -11.330 1.00 0.00 H new ATOM 0 HE1 TRP A 666 24.727 10.472 -13.194 1.00 0.00 H new ATOM 0 HE3 TRP A 666 29.622 9.045 -11.582 1.00 0.00 H new ATOM 0 HZ2 TRP A 666 25.768 8.166 -14.592 1.00 0.00 H new ATOM 0 HZ3 TRP A 666 29.700 7.156 -13.182 1.00 0.00 H new ATOM 0 HH2 TRP A 666 27.778 6.710 -14.686 1.00 0.00 H new ATOM 180 N ALA A 667 29.873 11.458 -7.464 1.00 0.00 N ATOM 181 CA ALA A 667 31.213 11.739 -6.871 1.00 0.00 C ATOM 182 C ALA A 667 31.854 10.464 -6.317 1.00 0.00 C ATOM 183 O ALA A 667 33.056 10.288 -6.385 1.00 0.00 O ATOM 184 CB ALA A 667 30.957 12.749 -5.756 1.00 0.00 C ATOM 0 H ALA A 667 29.078 11.843 -6.954 1.00 0.00 H new ATOM 0 HA ALA A 667 31.908 12.125 -7.617 1.00 0.00 H new ATOM 0 HB1 ALA A 667 31.900 13.004 -5.273 1.00 0.00 H new ATOM 0 HB2 ALA A 667 30.510 13.650 -6.177 1.00 0.00 H new ATOM 0 HB3 ALA A 667 30.278 12.316 -5.021 1.00 0.00 H new ATOM 190 N SER A 668 31.071 9.576 -5.763 1.00 0.00 N ATOM 191 CA SER A 668 31.657 8.323 -5.203 1.00 0.00 C ATOM 192 C SER A 668 32.247 7.470 -6.329 1.00 0.00 C ATOM 193 O SER A 668 33.016 6.560 -6.086 1.00 0.00 O ATOM 194 CB SER A 668 30.503 7.602 -4.509 1.00 0.00 C ATOM 195 OG SER A 668 29.428 7.445 -5.427 1.00 0.00 O ATOM 0 H SER A 668 30.059 9.663 -5.674 1.00 0.00 H new ATOM 0 HA SER A 668 32.469 8.525 -4.504 1.00 0.00 H new ATOM 0 HB2 SER A 668 30.833 6.628 -4.147 1.00 0.00 H new ATOM 0 HB3 SER A 668 30.174 8.171 -3.639 1.00 0.00 H new ATOM 0 HG SER A 668 28.686 6.981 -4.986 1.00 0.00 H new ATOM 201 N LEU A 669 31.913 7.762 -7.558 1.00 0.00 N ATOM 202 CA LEU A 669 32.472 6.982 -8.690 1.00 0.00 C ATOM 203 C LEU A 669 33.889 7.464 -8.984 1.00 0.00 C ATOM 204 O LEU A 669 34.800 6.682 -9.174 1.00 0.00 O ATOM 205 CB LEU A 669 31.538 7.295 -9.856 1.00 0.00 C ATOM 206 CG LEU A 669 30.257 6.442 -9.800 1.00 0.00 C ATOM 207 CD1 LEU A 669 30.393 5.254 -10.754 1.00 0.00 C ATOM 208 CD2 LEU A 669 29.989 5.917 -8.381 1.00 0.00 C ATOM 0 H LEU A 669 31.274 8.511 -7.823 1.00 0.00 H new ATOM 0 HA LEU A 669 32.533 5.912 -8.492 1.00 0.00 H new ATOM 0 HB2 LEU A 669 31.273 8.352 -9.837 1.00 0.00 H new ATOM 0 HB3 LEU A 669 32.056 7.113 -10.797 1.00 0.00 H new ATOM 0 HG LEU A 669 29.420 7.075 -10.095 1.00 0.00 H new ATOM 0 HD11 LEU A 669 29.486 4.650 -10.715 1.00 0.00 H new ATOM 0 HD12 LEU A 669 30.542 5.619 -11.770 1.00 0.00 H new ATOM 0 HD13 LEU A 669 31.247 4.646 -10.458 1.00 0.00 H new ATOM 0 HD21 LEU A 669 29.077 5.320 -8.380 1.00 0.00 H new ATOM 0 HD22 LEU A 669 30.827 5.300 -8.057 1.00 0.00 H new ATOM 0 HD23 LEU A 669 29.872 6.758 -7.698 1.00 0.00 H new ATOM 220 N TRP A 670 34.085 8.761 -8.991 1.00 0.00 N ATOM 221 CA TRP A 670 35.445 9.314 -9.236 1.00 0.00 C ATOM 222 C TRP A 670 36.378 8.811 -8.136 1.00 0.00 C ATOM 223 O TRP A 670 37.541 8.543 -8.369 1.00 0.00 O ATOM 224 CB TRP A 670 35.281 10.834 -9.163 1.00 0.00 C ATOM 225 CG TRP A 670 36.288 11.489 -10.052 1.00 0.00 C ATOM 226 CD1 TRP A 670 36.006 12.101 -11.224 1.00 0.00 C ATOM 227 CD2 TRP A 670 37.727 11.610 -9.863 1.00 0.00 C ATOM 228 NE1 TRP A 670 37.180 12.589 -11.768 1.00 0.00 N ATOM 229 CE2 TRP A 670 38.270 12.312 -10.965 1.00 0.00 C ATOM 230 CE3 TRP A 670 38.607 11.183 -8.852 1.00 0.00 C ATOM 231 CZ2 TRP A 670 39.635 12.581 -11.062 1.00 0.00 C ATOM 232 CZ3 TRP A 670 39.983 11.452 -8.945 1.00 0.00 C ATOM 233 CH2 TRP A 670 40.495 12.150 -10.048 1.00 0.00 C ATOM 0 H TRP A 670 33.357 9.458 -8.837 1.00 0.00 H new ATOM 0 HA TRP A 670 35.867 9.013 -10.195 1.00 0.00 H new ATOM 0 HB2 TRP A 670 34.273 11.116 -9.468 1.00 0.00 H new ATOM 0 HB3 TRP A 670 35.411 11.175 -8.136 1.00 0.00 H new ATOM 0 HD1 TRP A 670 35.024 12.194 -11.664 1.00 0.00 H new ATOM 0 HE1 TRP A 670 37.235 13.092 -12.654 1.00 0.00 H new ATOM 0 HE3 TRP A 670 38.222 10.645 -7.998 1.00 0.00 H new ATOM 0 HZ2 TRP A 670 40.025 13.118 -11.914 1.00 0.00 H new ATOM 0 HZ3 TRP A 670 40.650 11.119 -8.163 1.00 0.00 H new ATOM 0 HH2 TRP A 670 41.553 12.355 -10.114 1.00 0.00 H new ATOM 244 N ALA A 671 35.871 8.669 -6.937 1.00 0.00 N ATOM 245 CA ALA A 671 36.719 8.170 -5.820 1.00 0.00 C ATOM 246 C ALA A 671 37.039 6.696 -6.052 1.00 0.00 C ATOM 247 O ALA A 671 38.074 6.202 -5.657 1.00 0.00 O ATOM 248 CB ALA A 671 35.869 8.346 -4.560 1.00 0.00 C ATOM 0 H ALA A 671 34.905 8.878 -6.687 1.00 0.00 H new ATOM 0 HA ALA A 671 37.666 8.703 -5.738 1.00 0.00 H new ATOM 0 HB1 ALA A 671 36.429 7.999 -3.692 1.00 0.00 H new ATOM 0 HB2 ALA A 671 35.620 9.400 -4.433 1.00 0.00 H new ATOM 0 HB3 ALA A 671 34.952 7.765 -4.656 1.00 0.00 H new ATOM 254 N TRP A 672 36.130 5.992 -6.676 1.00 0.00 N ATOM 255 CA TRP A 672 36.332 4.537 -6.927 1.00 0.00 C ATOM 256 C TRP A 672 37.474 4.307 -7.922 1.00 0.00 C ATOM 257 O TRP A 672 38.348 3.504 -7.684 1.00 0.00 O ATOM 258 CB TRP A 672 34.990 4.058 -7.488 1.00 0.00 C ATOM 259 CG TRP A 672 34.846 2.594 -7.242 1.00 0.00 C ATOM 260 CD1 TRP A 672 34.017 2.019 -6.340 1.00 0.00 C ATOM 261 CD2 TRP A 672 35.549 1.517 -7.898 1.00 0.00 C ATOM 262 NE1 TRP A 672 34.175 0.645 -6.408 1.00 0.00 N ATOM 263 CE2 TRP A 672 35.114 0.288 -7.359 1.00 0.00 C ATOM 264 CE3 TRP A 672 36.516 1.503 -8.903 1.00 0.00 C ATOM 265 CZ2 TRP A 672 35.632 -0.927 -7.810 1.00 0.00 C ATOM 266 CZ3 TRP A 672 37.043 0.288 -9.364 1.00 0.00 C ATOM 267 CH2 TRP A 672 36.602 -0.928 -8.817 1.00 0.00 C ATOM 0 H TRP A 672 35.249 6.369 -7.025 1.00 0.00 H new ATOM 0 HA TRP A 672 36.615 3.992 -6.027 1.00 0.00 H new ATOM 0 HB2 TRP A 672 34.171 4.600 -7.015 1.00 0.00 H new ATOM 0 HB3 TRP A 672 34.935 4.266 -8.557 1.00 0.00 H new ATOM 0 HD1 TRP A 672 33.345 2.544 -5.678 1.00 0.00 H new ATOM 0 HE1 TRP A 672 33.663 -0.021 -5.829 1.00 0.00 H new ATOM 0 HE3 TRP A 672 36.861 2.434 -9.329 1.00 0.00 H new ATOM 0 HZ2 TRP A 672 35.287 -1.858 -7.385 1.00 0.00 H new ATOM 0 HZ3 TRP A 672 37.791 0.287 -10.143 1.00 0.00 H new ATOM 0 HH2 TRP A 672 37.011 -1.862 -9.173 1.00 0.00 H new ATOM 278 N PHE A 673 37.488 4.978 -9.038 1.00 0.00 N ATOM 279 CA PHE A 673 38.604 4.749 -10.008 1.00 0.00 C ATOM 280 C PHE A 673 39.952 4.916 -9.289 1.00 0.00 C ATOM 281 O PHE A 673 40.850 4.108 -9.423 1.00 0.00 O ATOM 282 CB PHE A 673 38.427 5.820 -11.085 1.00 0.00 C ATOM 283 CG PHE A 673 37.650 5.246 -12.246 1.00 0.00 C ATOM 284 CD1 PHE A 673 38.157 4.148 -12.954 1.00 0.00 C ATOM 285 CD2 PHE A 673 36.424 5.810 -12.614 1.00 0.00 C ATOM 286 CE1 PHE A 673 37.436 3.616 -14.029 1.00 0.00 C ATOM 287 CE2 PHE A 673 35.703 5.278 -13.690 1.00 0.00 C ATOM 288 CZ PHE A 673 36.209 4.181 -14.398 1.00 0.00 C ATOM 0 H PHE A 673 36.790 5.665 -9.322 1.00 0.00 H new ATOM 0 HA PHE A 673 38.588 3.747 -10.437 1.00 0.00 H new ATOM 0 HB2 PHE A 673 37.902 6.681 -10.673 1.00 0.00 H new ATOM 0 HB3 PHE A 673 39.401 6.173 -11.425 1.00 0.00 H new ATOM 0 HD1 PHE A 673 39.104 3.713 -12.670 1.00 0.00 H new ATOM 0 HD2 PHE A 673 36.033 6.656 -12.068 1.00 0.00 H new ATOM 0 HE1 PHE A 673 37.826 2.769 -14.574 1.00 0.00 H new ATOM 0 HE2 PHE A 673 34.756 5.714 -13.974 1.00 0.00 H new ATOM 0 HZ PHE A 673 35.653 3.771 -15.228 1.00 0.00 H new ATOM 298 N ALA A 674 40.092 5.979 -8.542 1.00 0.00 N ATOM 299 CA ALA A 674 41.374 6.244 -7.815 1.00 0.00 C ATOM 300 C ALA A 674 41.445 5.515 -6.465 1.00 0.00 C ATOM 301 O ALA A 674 42.130 5.955 -5.562 1.00 0.00 O ATOM 302 CB ALA A 674 41.372 7.748 -7.585 1.00 0.00 C ATOM 0 H ALA A 674 39.368 6.683 -8.402 1.00 0.00 H new ATOM 0 HA ALA A 674 42.230 5.889 -8.389 1.00 0.00 H new ATOM 0 HB1 ALA A 674 42.280 8.036 -7.055 1.00 0.00 H new ATOM 0 HB2 ALA A 674 41.334 8.263 -8.545 1.00 0.00 H new ATOM 0 HB3 ALA A 674 40.501 8.024 -6.990 1.00 0.00 H new ATOM 308 N ILE A 675 40.755 4.419 -6.312 1.00 0.00 N ATOM 309 CA ILE A 675 40.800 3.677 -5.015 1.00 0.00 C ATOM 310 C ILE A 675 42.186 3.120 -4.747 1.00 0.00 C ATOM 311 O ILE A 675 42.428 1.932 -4.811 1.00 0.00 O ATOM 312 CB ILE A 675 39.796 2.567 -5.133 1.00 0.00 C ATOM 313 CG1 ILE A 675 40.069 1.716 -6.367 1.00 0.00 C ATOM 314 CG2 ILE A 675 38.414 3.169 -5.204 1.00 0.00 C ATOM 315 CD1 ILE A 675 39.136 0.519 -6.336 1.00 0.00 C ATOM 0 H ILE A 675 40.160 4.002 -7.028 1.00 0.00 H new ATOM 0 HA ILE A 675 40.567 4.338 -4.180 1.00 0.00 H new ATOM 0 HB ILE A 675 39.872 1.917 -4.261 1.00 0.00 H new ATOM 0 HG12 ILE A 675 39.908 2.299 -7.274 1.00 0.00 H new ATOM 0 HG13 ILE A 675 41.108 1.387 -6.379 1.00 0.00 H new ATOM 0 HG21 ILE A 675 37.674 2.373 -5.290 1.00 0.00 H new ATOM 0 HG22 ILE A 675 38.222 3.747 -4.300 1.00 0.00 H new ATOM 0 HG23 ILE A 675 38.346 3.823 -6.074 1.00 0.00 H new ATOM 0 HD11 ILE A 675 39.315 -0.105 -7.212 1.00 0.00 H new ATOM 0 HD12 ILE A 675 39.320 -0.063 -5.433 1.00 0.00 H new ATOM 0 HD13 ILE A 675 38.102 0.864 -6.341 1.00 0.00 H new ATOM 327 N THR A 676 43.088 3.983 -4.439 1.00 0.00 N ATOM 328 CA THR A 676 44.480 3.549 -4.148 1.00 0.00 C ATOM 329 C THR A 676 44.633 3.184 -2.674 1.00 0.00 C ATOM 330 O THR A 676 45.677 3.377 -2.083 1.00 0.00 O ATOM 331 CB THR A 676 45.366 4.744 -4.497 1.00 0.00 C ATOM 332 OG1 THR A 676 44.566 5.905 -4.682 1.00 0.00 O ATOM 333 CG2 THR A 676 46.121 4.432 -5.780 1.00 0.00 C ATOM 0 H THR A 676 42.928 4.988 -4.373 1.00 0.00 H new ATOM 0 HA THR A 676 44.752 2.663 -4.723 1.00 0.00 H new ATOM 0 HB THR A 676 46.070 4.930 -3.685 1.00 0.00 H new ATOM 0 HG1 THR A 676 44.265 6.237 -3.811 1.00 0.00 H new ATOM 0 HG21 THR A 676 46.758 5.277 -6.042 1.00 0.00 H new ATOM 0 HG22 THR A 676 46.737 3.545 -5.633 1.00 0.00 H new ATOM 0 HG23 THR A 676 45.410 4.251 -6.586 1.00 0.00 H new ATOM 341 N ASN A 677 43.610 2.637 -2.081 1.00 0.00 N ATOM 342 CA ASN A 677 43.712 2.237 -0.654 1.00 0.00 C ATOM 343 C ASN A 677 44.501 0.932 -0.565 1.00 0.00 C ATOM 344 O ASN A 677 45.088 0.617 0.451 1.00 0.00 O ATOM 345 CB ASN A 677 42.270 2.033 -0.189 1.00 0.00 C ATOM 346 CG ASN A 677 41.639 3.389 0.131 1.00 0.00 C ATOM 347 OD1 ASN A 677 42.323 4.313 0.524 1.00 0.00 O ATOM 348 ND2 ASN A 677 40.353 3.548 -0.022 1.00 0.00 N ATOM 0 H ASN A 677 42.710 2.450 -2.523 1.00 0.00 H new ATOM 0 HA ASN A 677 44.222 2.977 -0.038 1.00 0.00 H new ATOM 0 HB2 ASN A 677 41.695 1.527 -0.964 1.00 0.00 H new ATOM 0 HB3 ASN A 677 42.248 1.393 0.693 1.00 0.00 H new ATOM 0 HD21 ASN A 677 39.922 4.448 0.188 1.00 0.00 H new ATOM 0 HD22 ASN A 677 39.779 2.772 -0.352 1.00 0.00 H new ATOM 355 N TRP A 678 44.531 0.178 -1.635 1.00 0.00 N ATOM 356 CA TRP A 678 45.307 -1.102 -1.615 1.00 0.00 C ATOM 357 C TRP A 678 46.680 -0.899 -2.262 1.00 0.00 C ATOM 358 O TRP A 678 47.656 -1.528 -1.905 1.00 0.00 O ATOM 359 CB TRP A 678 44.485 -2.167 -2.374 1.00 0.00 C ATOM 360 CG TRP A 678 43.688 -1.576 -3.496 1.00 0.00 C ATOM 361 CD1 TRP A 678 42.487 -0.966 -3.362 1.00 0.00 C ATOM 362 CD2 TRP A 678 43.999 -1.557 -4.919 1.00 0.00 C ATOM 363 NE1 TRP A 678 42.049 -0.561 -4.610 1.00 0.00 N ATOM 364 CE2 TRP A 678 42.946 -0.903 -5.603 1.00 0.00 C ATOM 365 CE3 TRP A 678 45.084 -2.033 -5.674 1.00 0.00 C ATOM 366 CZ2 TRP A 678 42.969 -0.729 -6.987 1.00 0.00 C ATOM 367 CZ3 TRP A 678 45.111 -1.861 -7.069 1.00 0.00 C ATOM 368 CH2 TRP A 678 44.056 -1.210 -7.722 1.00 0.00 C ATOM 0 H TRP A 678 44.058 0.389 -2.513 1.00 0.00 H new ATOM 0 HA TRP A 678 45.477 -1.432 -0.590 1.00 0.00 H new ATOM 0 HB2 TRP A 678 45.158 -2.928 -2.770 1.00 0.00 H new ATOM 0 HB3 TRP A 678 43.812 -2.668 -1.678 1.00 0.00 H new ATOM 0 HD1 TRP A 678 41.957 -0.819 -2.432 1.00 0.00 H new ATOM 0 HE1 TRP A 678 41.171 -0.070 -4.777 1.00 0.00 H new ATOM 0 HE3 TRP A 678 45.903 -2.534 -5.179 1.00 0.00 H new ATOM 0 HZ2 TRP A 678 42.154 -0.227 -7.486 1.00 0.00 H new ATOM 0 HZ3 TRP A 678 45.949 -2.232 -7.640 1.00 0.00 H new ATOM 0 HH2 TRP A 678 44.083 -1.080 -8.794 1.00 0.00 H new ATOM 379 N LEU A 679 46.746 -0.008 -3.214 1.00 0.00 N ATOM 380 CA LEU A 679 48.035 0.274 -3.907 1.00 0.00 C ATOM 381 C LEU A 679 49.049 0.892 -2.942 1.00 0.00 C ATOM 382 O LEU A 679 50.243 0.724 -3.092 1.00 0.00 O ATOM 383 CB LEU A 679 47.675 1.256 -5.007 1.00 0.00 C ATOM 384 CG LEU A 679 47.099 0.483 -6.192 1.00 0.00 C ATOM 385 CD1 LEU A 679 45.715 1.027 -6.535 1.00 0.00 C ATOM 386 CD2 LEU A 679 48.024 0.633 -7.401 1.00 0.00 C ATOM 0 H LEU A 679 45.953 0.542 -3.544 1.00 0.00 H new ATOM 0 HA LEU A 679 48.497 -0.633 -4.297 1.00 0.00 H new ATOM 0 HB2 LEU A 679 46.948 1.982 -4.641 1.00 0.00 H new ATOM 0 HB3 LEU A 679 48.558 1.816 -5.316 1.00 0.00 H new ATOM 0 HG LEU A 679 47.017 -0.572 -5.929 1.00 0.00 H new ATOM 0 HD11 LEU A 679 45.306 0.474 -7.381 1.00 0.00 H new ATOM 0 HD12 LEU A 679 45.056 0.914 -5.674 1.00 0.00 H new ATOM 0 HD13 LEU A 679 45.793 2.083 -6.795 1.00 0.00 H new ATOM 0 HD21 LEU A 679 47.612 0.081 -8.245 1.00 0.00 H new ATOM 0 HD22 LEU A 679 48.111 1.687 -7.664 1.00 0.00 H new ATOM 0 HD23 LEU A 679 49.010 0.238 -7.156 1.00 0.00 H new ATOM 398 N TRP A 680 48.584 1.606 -1.952 1.00 0.00 N ATOM 399 CA TRP A 680 49.525 2.234 -0.979 1.00 0.00 C ATOM 400 C TRP A 680 50.321 1.162 -0.237 1.00 0.00 C ATOM 401 O TRP A 680 51.399 1.421 0.262 1.00 0.00 O ATOM 402 CB TRP A 680 48.646 3.032 -0.013 1.00 0.00 C ATOM 403 CG TRP A 680 49.247 4.383 0.211 1.00 0.00 C ATOM 404 CD1 TRP A 680 48.789 5.536 -0.329 1.00 0.00 C ATOM 405 CD2 TRP A 680 50.402 4.741 1.023 1.00 0.00 C ATOM 406 NE1 TRP A 680 49.590 6.580 0.100 1.00 0.00 N ATOM 407 CE2 TRP A 680 50.598 6.140 0.935 1.00 0.00 C ATOM 408 CE3 TRP A 680 51.290 3.997 1.820 1.00 0.00 C ATOM 409 CZ2 TRP A 680 51.638 6.778 1.613 1.00 0.00 C ATOM 410 CZ3 TRP A 680 52.339 4.634 2.503 1.00 0.00 C ATOM 411 CH2 TRP A 680 52.513 6.022 2.400 1.00 0.00 C ATOM 0 H TRP A 680 47.595 1.782 -1.775 1.00 0.00 H new ATOM 0 HA TRP A 680 50.254 2.875 -1.475 1.00 0.00 H new ATOM 0 HB2 TRP A 680 47.640 3.133 -0.420 1.00 0.00 H new ATOM 0 HB3 TRP A 680 48.555 2.501 0.935 1.00 0.00 H new ATOM 0 HD1 TRP A 680 47.938 5.627 -0.987 1.00 0.00 H new ATOM 0 HE1 TRP A 680 49.453 7.555 -0.168 1.00 0.00 H new ATOM 0 HE3 TRP A 680 51.164 2.928 1.908 1.00 0.00 H new ATOM 0 HZ2 TRP A 680 51.766 7.847 1.531 1.00 0.00 H new ATOM 0 HZ3 TRP A 680 53.016 4.052 3.111 1.00 0.00 H new ATOM 0 HH2 TRP A 680 53.321 6.506 2.928 1.00 0.00 H new ATOM 422 N TYR A 681 49.821 -0.046 -0.170 1.00 0.00 N ATOM 423 CA TYR A 681 50.588 -1.116 0.528 1.00 0.00 C ATOM 424 C TYR A 681 51.956 -1.267 -0.142 1.00 0.00 C ATOM 425 O TYR A 681 52.914 -1.698 0.469 1.00 0.00 O ATOM 426 CB TYR A 681 49.755 -2.389 0.365 1.00 0.00 C ATOM 427 CG TYR A 681 50.359 -3.496 1.196 1.00 0.00 C ATOM 428 CD1 TYR A 681 50.163 -3.517 2.582 1.00 0.00 C ATOM 429 CD2 TYR A 681 51.117 -4.501 0.582 1.00 0.00 C ATOM 430 CE1 TYR A 681 50.722 -4.542 3.353 1.00 0.00 C ATOM 431 CE2 TYR A 681 51.676 -5.526 1.353 1.00 0.00 C ATOM 432 CZ TYR A 681 51.479 -5.547 2.739 1.00 0.00 C ATOM 433 OH TYR A 681 52.032 -6.558 3.499 1.00 0.00 O ATOM 0 H TYR A 681 48.925 -0.333 -0.564 1.00 0.00 H new ATOM 0 HA TYR A 681 50.760 -0.895 1.581 1.00 0.00 H new ATOM 0 HB2 TYR A 681 48.727 -2.206 0.676 1.00 0.00 H new ATOM 0 HB3 TYR A 681 49.723 -2.683 -0.684 1.00 0.00 H new ATOM 0 HD1 TYR A 681 49.580 -2.742 3.056 1.00 0.00 H new ATOM 0 HD2 TYR A 681 51.270 -4.485 -0.487 1.00 0.00 H new ATOM 0 HE1 TYR A 681 50.569 -4.558 4.422 1.00 0.00 H new ATOM 0 HE2 TYR A 681 52.260 -6.301 0.879 1.00 0.00 H new ATOM 0 HH TYR A 681 52.525 -7.173 2.917 1.00 0.00 H new ATOM 443 N ILE A 682 52.053 -0.902 -1.395 1.00 0.00 N ATOM 444 CA ILE A 682 53.358 -1.009 -2.101 1.00 0.00 C ATOM 445 C ILE A 682 53.989 0.376 -2.228 1.00 0.00 C ATOM 446 O ILE A 682 53.737 1.103 -3.169 1.00 0.00 O ATOM 447 CB ILE A 682 53.055 -1.573 -3.487 1.00 0.00 C ATOM 448 CG1 ILE A 682 51.761 -2.404 -3.464 1.00 0.00 C ATOM 449 CG2 ILE A 682 54.222 -2.457 -3.917 1.00 0.00 C ATOM 450 CD1 ILE A 682 51.554 -3.081 -4.823 1.00 0.00 C ATOM 0 H ILE A 682 51.284 -0.535 -1.956 1.00 0.00 H new ATOM 0 HA ILE A 682 54.054 -1.649 -1.559 1.00 0.00 H new ATOM 0 HB ILE A 682 52.921 -0.751 -4.190 1.00 0.00 H new ATOM 0 HG12 ILE A 682 51.815 -3.156 -2.677 1.00 0.00 H new ATOM 0 HG13 ILE A 682 50.910 -1.763 -3.234 1.00 0.00 H new ATOM 0 HG21 ILE A 682 54.022 -2.868 -4.906 1.00 0.00 H new ATOM 0 HG22 ILE A 682 55.136 -1.863 -3.949 1.00 0.00 H new ATOM 0 HG23 ILE A 682 54.344 -3.272 -3.203 1.00 0.00 H new ATOM 0 HD11 ILE A 682 50.636 -3.668 -4.801 1.00 0.00 H new ATOM 0 HD12 ILE A 682 51.480 -2.321 -5.601 1.00 0.00 H new ATOM 0 HD13 ILE A 682 52.399 -3.736 -5.036 1.00 0.00 H new ATOM 462 N LYS A 683 54.804 0.741 -1.289 1.00 0.00 N ATOM 463 CA LYS A 683 55.462 2.079 -1.338 1.00 0.00 C ATOM 464 C LYS A 683 56.567 2.087 -2.398 1.00 0.00 C ATOM 465 O LYS A 683 57.011 1.013 -2.769 1.00 0.00 O ATOM 466 CB LYS A 683 56.056 2.282 0.057 1.00 0.00 C ATOM 467 CG LYS A 683 56.537 3.727 0.203 1.00 0.00 C ATOM 468 CD LYS A 683 57.731 3.774 1.159 1.00 0.00 C ATOM 469 CE LYS A 683 59.032 3.694 0.356 1.00 0.00 C ATOM 470 NZ LYS A 683 60.013 3.053 1.274 1.00 0.00 N ATOM 471 OXT LYS A 683 56.949 3.165 -2.820 1.00 0.00 O ATOM 0 H LYS A 683 55.049 0.170 -0.480 1.00 0.00 H new ATOM 0 HA LYS A 683 54.763 2.872 -1.602 1.00 0.00 H new ATOM 0 HB2 LYS A 683 55.308 2.058 0.818 1.00 0.00 H new ATOM 0 HB3 LYS A 683 56.887 1.594 0.214 1.00 0.00 H new ATOM 0 HG2 LYS A 683 56.821 4.127 -0.770 1.00 0.00 H new ATOM 0 HG3 LYS A 683 55.730 4.354 0.582 1.00 0.00 H new ATOM 0 HD2 LYS A 683 57.707 4.694 1.742 1.00 0.00 H new ATOM 0 HD3 LYS A 683 57.677 2.947 1.867 1.00 0.00 H new ATOM 0 HE2 LYS A 683 58.899 3.106 -0.552 1.00 0.00 H new ATOM 0 HE3 LYS A 683 59.368 4.684 0.049 1.00 0.00 H new ATOM 0 HZ1 LYS A 683 60.931 2.964 0.794 1.00 0.00 H new ATOM 0 HZ2 LYS A 683 60.124 3.638 2.127 1.00 0.00 H new ATOM 0 HZ3 LYS A 683 59.670 2.109 1.544 1.00 0.00 H new TER 485 LYS A 683