USER MOD reduce.3.24.130724 H: found=0, std=0, add=354, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 357 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 631 SER OG : rot 180:sc= 0 USER MOD Single : A 633 LYS NZ :NH3+ -134:sc= 1.15 (180deg=-0.221) USER MOD Single : A 634 THR OG1 : rot 180:sc= -0.98 USER MOD Single : A 638 GLN : amide:sc= 0 X(o=0,f=0.21) USER MOD Single : A 641 ASN : amide:sc= 0.00207 X(o=0.0021,f=0) USER MOD Single : A 643 ASN : amide:sc= -1.16 K(o=-1.2,f=-3.4!) USER MOD Single : A 646 THR OG1 : rot -52:sc= 0.331 USER MOD Single : A 650 GLN : amide:sc= -1.14 X(o=-1.1,f=-1.2) USER MOD Single : A 659 THR OG1 : rot 180:sc= 0 USER MOD Single : A 673 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 630 8.594 -20.128 2.900 1.00 0.00 N ATOM 2 CA GLY A 630 8.386 -18.693 3.235 1.00 0.00 C ATOM 3 C GLY A 630 9.543 -17.820 2.791 1.00 0.00 C ATOM 4 O GLY A 630 10.574 -17.756 3.461 1.00 0.00 O ATOM 0 HA2 GLY A 630 7.468 -18.342 2.763 1.00 0.00 H new ATOM 0 HA3 GLY A 630 8.250 -18.591 4.312 1.00 0.00 H new ATOM 10 N SER A 631 9.372 -17.145 1.658 1.00 0.00 N ATOM 11 CA SER A 631 10.412 -16.272 1.128 1.00 0.00 C ATOM 12 C SER A 631 10.360 -14.899 1.793 1.00 0.00 C ATOM 13 O SER A 631 11.393 -14.345 2.170 1.00 0.00 O ATOM 14 CB SER A 631 10.267 -16.130 -0.389 1.00 0.00 C ATOM 15 OG SER A 631 11.288 -16.842 -1.067 1.00 0.00 O ATOM 0 H SER A 631 8.525 -17.186 1.091 1.00 0.00 H new ATOM 0 HA SER A 631 11.379 -16.724 1.348 1.00 0.00 H new ATOM 0 HB2 SER A 631 9.291 -16.502 -0.701 1.00 0.00 H new ATOM 0 HB3 SER A 631 10.309 -15.076 -0.665 1.00 0.00 H new ATOM 0 HG SER A 631 11.173 -16.737 -2.035 1.00 0.00 H new ATOM 21 N ASP A 632 9.154 -14.355 1.938 1.00 0.00 N ATOM 22 CA ASP A 632 8.983 -13.049 2.563 1.00 0.00 C ATOM 23 C ASP A 632 7.801 -13.045 3.533 1.00 0.00 C ATOM 24 O ASP A 632 7.928 -13.467 4.682 1.00 0.00 O ATOM 25 CB ASP A 632 8.816 -11.961 1.501 1.00 0.00 C ATOM 26 CG ASP A 632 8.779 -10.567 2.097 1.00 0.00 C ATOM 27 OD1 ASP A 632 8.878 -9.589 1.325 1.00 0.00 O ATOM 28 OD2 ASP A 632 8.652 -10.452 3.334 1.00 0.00 O ATOM 0 H ASP A 632 8.287 -14.796 1.633 1.00 0.00 H new ATOM 0 HA ASP A 632 9.884 -12.835 3.138 1.00 0.00 H new ATOM 0 HB2 ASP A 632 9.637 -12.026 0.787 1.00 0.00 H new ATOM 0 HB3 ASP A 632 7.896 -12.139 0.945 1.00 0.00 H new ATOM 33 N LYS A 633 6.658 -12.561 3.065 1.00 0.00 N ATOM 34 CA LYS A 633 5.452 -12.489 3.882 1.00 0.00 C ATOM 35 C LYS A 633 5.133 -13.834 4.526 1.00 0.00 C ATOM 36 O LYS A 633 4.777 -13.898 5.702 1.00 0.00 O ATOM 37 CB LYS A 633 4.264 -12.022 3.038 1.00 0.00 C ATOM 38 CG LYS A 633 4.202 -12.664 1.659 1.00 0.00 C ATOM 39 CD LYS A 633 4.188 -11.618 0.555 1.00 0.00 C ATOM 40 CE LYS A 633 3.192 -11.974 -0.537 1.00 0.00 C ATOM 41 NZ LYS A 633 1.792 -11.975 -0.031 1.00 0.00 N ATOM 0 H LYS A 633 6.540 -12.209 2.115 1.00 0.00 H new ATOM 0 HA LYS A 633 5.635 -11.767 4.677 1.00 0.00 H new ATOM 0 HB2 LYS A 633 3.341 -12.243 3.573 1.00 0.00 H new ATOM 0 HB3 LYS A 633 4.315 -10.939 2.923 1.00 0.00 H new ATOM 0 HG2 LYS A 633 5.059 -13.324 1.525 1.00 0.00 H new ATOM 0 HG3 LYS A 633 3.308 -13.284 1.585 1.00 0.00 H new ATOM 0 HD2 LYS A 633 3.935 -10.645 0.977 1.00 0.00 H new ATOM 0 HD3 LYS A 633 5.185 -11.529 0.124 1.00 0.00 H new ATOM 0 HE2 LYS A 633 3.281 -11.261 -1.357 1.00 0.00 H new ATOM 0 HE3 LYS A 633 3.433 -12.957 -0.942 1.00 0.00 H new ATOM 0 HZ1 LYS A 633 1.302 -12.829 -0.366 1.00 0.00 H new ATOM 0 HZ2 LYS A 633 1.799 -11.965 1.009 1.00 0.00 H new ATOM 0 HZ3 LYS A 633 1.295 -11.131 -0.382 1.00 0.00 H new ATOM 55 N THR A 634 5.262 -14.910 3.753 1.00 0.00 N ATOM 56 CA THR A 634 4.982 -16.250 4.276 1.00 0.00 C ATOM 57 C THR A 634 5.251 -17.346 3.256 1.00 0.00 C ATOM 58 O THR A 634 5.440 -18.509 3.611 1.00 0.00 O ATOM 59 CB THR A 634 3.538 -16.344 4.777 1.00 0.00 C ATOM 60 OG1 THR A 634 2.804 -15.182 4.433 1.00 0.00 O ATOM 61 CG2 THR A 634 3.437 -16.524 6.276 1.00 0.00 C ATOM 0 H THR A 634 5.554 -14.885 2.776 1.00 0.00 H new ATOM 0 HA THR A 634 5.666 -16.408 5.109 1.00 0.00 H new ATOM 0 HB THR A 634 3.123 -17.227 4.290 1.00 0.00 H new ATOM 0 HG1 THR A 634 1.885 -15.266 4.762 1.00 0.00 H new ATOM 0 HG21 THR A 634 2.388 -16.583 6.565 1.00 0.00 H new ATOM 0 HG22 THR A 634 3.946 -17.443 6.567 1.00 0.00 H new ATOM 0 HG23 THR A 634 3.904 -15.676 6.777 1.00 0.00 H new ATOM 69 N LEU A 635 5.274 -16.963 2.003 1.00 0.00 N ATOM 70 CA LEU A 635 5.529 -17.897 0.911 1.00 0.00 C ATOM 71 C LEU A 635 5.473 -17.198 -0.439 1.00 0.00 C ATOM 72 O LEU A 635 6.459 -17.183 -1.176 1.00 0.00 O ATOM 73 CB LEU A 635 4.553 -19.078 0.947 1.00 0.00 C ATOM 74 CG LEU A 635 4.671 -20.059 -0.227 1.00 0.00 C ATOM 75 CD1 LEU A 635 3.921 -19.536 -1.442 1.00 0.00 C ATOM 76 CD2 LEU A 635 6.134 -20.313 -0.571 1.00 0.00 C ATOM 0 H LEU A 635 5.118 -16.001 1.702 1.00 0.00 H new ATOM 0 HA LEU A 635 6.537 -18.288 1.048 1.00 0.00 H new ATOM 0 HB2 LEU A 635 4.707 -19.628 1.876 1.00 0.00 H new ATOM 0 HB3 LEU A 635 3.536 -18.687 0.972 1.00 0.00 H new ATOM 0 HG LEU A 635 4.220 -21.005 0.074 1.00 0.00 H new ATOM 0 HD11 LEU A 635 4.018 -20.247 -2.263 1.00 0.00 H new ATOM 0 HD12 LEU A 635 2.867 -19.410 -1.193 1.00 0.00 H new ATOM 0 HD13 LEU A 635 4.340 -18.576 -1.742 1.00 0.00 H new ATOM 0 HD21 LEU A 635 6.196 -21.011 -1.406 1.00 0.00 H new ATOM 0 HD22 LEU A 635 6.611 -19.373 -0.848 1.00 0.00 H new ATOM 0 HD23 LEU A 635 6.643 -20.737 0.295 1.00 0.00 H new ATOM 88 N PRO A 636 4.332 -16.588 -0.783 1.00 0.00 N ATOM 89 CA PRO A 636 4.196 -15.873 -2.047 1.00 0.00 C ATOM 90 C PRO A 636 5.221 -14.753 -2.132 1.00 0.00 C ATOM 91 O PRO A 636 5.560 -14.282 -3.218 1.00 0.00 O ATOM 92 CB PRO A 636 2.768 -15.315 -2.015 1.00 0.00 C ATOM 93 CG PRO A 636 2.336 -15.397 -0.589 1.00 0.00 C ATOM 94 CD PRO A 636 3.116 -16.522 0.034 1.00 0.00 C ATOM 0 HA PRO A 636 4.367 -16.510 -2.915 1.00 0.00 H new ATOM 0 HB2 PRO A 636 2.741 -14.286 -2.374 1.00 0.00 H new ATOM 0 HB3 PRO A 636 2.106 -15.895 -2.659 1.00 0.00 H new ATOM 0 HG2 PRO A 636 2.530 -14.458 -0.071 1.00 0.00 H new ATOM 0 HG3 PRO A 636 1.264 -15.584 -0.519 1.00 0.00 H new ATOM 0 HD2 PRO A 636 3.346 -16.320 1.080 1.00 0.00 H new ATOM 0 HD3 PRO A 636 2.561 -17.460 0.005 1.00 0.00 H new ATOM 102 N ASP A 637 5.727 -14.359 -0.961 1.00 0.00 N ATOM 103 CA ASP A 637 6.739 -13.316 -0.844 1.00 0.00 C ATOM 104 C ASP A 637 6.534 -12.196 -1.866 1.00 0.00 C ATOM 105 O ASP A 637 5.440 -12.024 -2.403 1.00 0.00 O ATOM 106 CB ASP A 637 8.136 -13.946 -0.965 1.00 0.00 C ATOM 107 CG ASP A 637 8.634 -14.028 -2.398 1.00 0.00 C ATOM 108 OD1 ASP A 637 8.217 -14.957 -3.120 1.00 0.00 O ATOM 109 OD2 ASP A 637 9.442 -13.162 -2.795 1.00 0.00 O ATOM 0 H ASP A 637 5.443 -14.758 -0.066 1.00 0.00 H new ATOM 0 HA ASP A 637 6.643 -12.850 0.137 1.00 0.00 H new ATOM 0 HB2 ASP A 637 8.843 -13.363 -0.374 1.00 0.00 H new ATOM 0 HB3 ASP A 637 8.114 -14.948 -0.537 1.00 0.00 H new ATOM 114 N GLN A 638 7.588 -11.429 -2.117 1.00 0.00 N ATOM 115 CA GLN A 638 7.515 -10.324 -3.060 1.00 0.00 C ATOM 116 C GLN A 638 8.284 -10.643 -4.337 1.00 0.00 C ATOM 117 O GLN A 638 9.395 -10.157 -4.547 1.00 0.00 O ATOM 118 CB GLN A 638 8.059 -9.051 -2.414 1.00 0.00 C ATOM 119 CG GLN A 638 9.502 -9.170 -1.950 1.00 0.00 C ATOM 120 CD GLN A 638 10.336 -7.957 -2.314 1.00 0.00 C ATOM 121 OE1 GLN A 638 10.468 -7.610 -3.487 1.00 0.00 O ATOM 122 NE2 GLN A 638 10.905 -7.305 -1.306 1.00 0.00 N ATOM 0 H GLN A 638 8.501 -11.553 -1.680 1.00 0.00 H new ATOM 0 HA GLN A 638 6.470 -10.168 -3.328 1.00 0.00 H new ATOM 0 HB2 GLN A 638 7.983 -8.231 -3.128 1.00 0.00 H new ATOM 0 HB3 GLN A 638 7.433 -8.791 -1.561 1.00 0.00 H new ATOM 0 HG2 GLN A 638 9.521 -9.308 -0.869 1.00 0.00 H new ATOM 0 HG3 GLN A 638 9.950 -10.060 -2.393 1.00 0.00 H new ATOM 0 HE21 GLN A 638 10.769 -7.628 -0.348 1.00 0.00 H new ATOM 0 HE22 GLN A 638 11.478 -6.481 -1.490 1.00 0.00 H new ATOM 131 N GLY A 639 7.680 -11.466 -5.187 1.00 0.00 N ATOM 132 CA GLY A 639 8.313 -11.844 -6.436 1.00 0.00 C ATOM 133 C GLY A 639 7.460 -12.798 -7.249 1.00 0.00 C ATOM 134 O GLY A 639 7.450 -12.738 -8.478 1.00 0.00 O ATOM 0 H GLY A 639 6.760 -11.879 -5.032 1.00 0.00 H new ATOM 0 HA2 GLY A 639 8.514 -10.949 -7.024 1.00 0.00 H new ATOM 0 HA3 GLY A 639 9.276 -12.310 -6.226 1.00 0.00 H new ATOM 138 N ASP A 640 6.741 -13.680 -6.560 1.00 0.00 N ATOM 139 CA ASP A 640 5.880 -14.649 -7.226 1.00 0.00 C ATOM 140 C ASP A 640 4.506 -14.051 -7.512 1.00 0.00 C ATOM 141 O ASP A 640 3.840 -14.435 -8.474 1.00 0.00 O ATOM 142 CB ASP A 640 5.737 -15.909 -6.369 1.00 0.00 C ATOM 143 CG ASP A 640 6.350 -17.130 -7.028 1.00 0.00 C ATOM 144 OD1 ASP A 640 7.258 -16.958 -7.867 1.00 0.00 O ATOM 145 OD2 ASP A 640 5.921 -18.257 -6.704 1.00 0.00 O ATOM 0 H ASP A 640 6.738 -13.743 -5.542 1.00 0.00 H new ATOM 0 HA ASP A 640 6.342 -14.917 -8.176 1.00 0.00 H new ATOM 0 HB2 ASP A 640 6.213 -15.744 -5.403 1.00 0.00 H new ATOM 0 HB3 ASP A 640 4.681 -16.096 -6.176 1.00 0.00 H new ATOM 150 N ASN A 641 4.084 -13.111 -6.670 1.00 0.00 N ATOM 151 CA ASN A 641 2.786 -12.468 -6.839 1.00 0.00 C ATOM 152 C ASN A 641 2.607 -11.316 -5.852 1.00 0.00 C ATOM 153 O ASN A 641 1.536 -11.146 -5.270 1.00 0.00 O ATOM 154 CB ASN A 641 1.663 -13.493 -6.662 1.00 0.00 C ATOM 155 CG ASN A 641 0.667 -13.463 -7.805 1.00 0.00 C ATOM 156 OD1 ASN A 641 -0.220 -12.611 -7.849 1.00 0.00 O ATOM 157 ND2 ASN A 641 0.809 -14.398 -8.738 1.00 0.00 N ATOM 0 H ASN A 641 4.620 -12.780 -5.868 1.00 0.00 H new ATOM 0 HA ASN A 641 2.741 -12.058 -7.848 1.00 0.00 H new ATOM 0 HB2 ASN A 641 2.095 -14.491 -6.586 1.00 0.00 H new ATOM 0 HB3 ASN A 641 1.142 -13.299 -5.725 1.00 0.00 H new ATOM 0 HD21 ASN A 641 0.168 -14.429 -9.531 1.00 0.00 H new ATOM 0 HD22 ASN A 641 1.559 -15.085 -8.662 1.00 0.00 H new ATOM 164 N ASP A 642 3.661 -10.524 -5.671 1.00 0.00 N ATOM 165 CA ASP A 642 3.617 -9.385 -4.757 1.00 0.00 C ATOM 166 C ASP A 642 2.486 -8.424 -5.127 1.00 0.00 C ATOM 167 O ASP A 642 2.020 -7.649 -4.292 1.00 0.00 O ATOM 168 CB ASP A 642 4.956 -8.644 -4.773 1.00 0.00 C ATOM 169 CG ASP A 642 5.288 -8.021 -3.431 1.00 0.00 C ATOM 170 OD1 ASP A 642 4.869 -8.581 -2.396 1.00 0.00 O ATOM 171 OD2 ASP A 642 5.968 -6.973 -3.415 1.00 0.00 O ATOM 0 H ASP A 642 4.556 -10.650 -6.145 1.00 0.00 H new ATOM 0 HA ASP A 642 3.428 -9.766 -3.753 1.00 0.00 H new ATOM 0 HB2 ASP A 642 5.748 -9.337 -5.055 1.00 0.00 H new ATOM 0 HB3 ASP A 642 4.928 -7.865 -5.535 1.00 0.00 H new ATOM 176 N ASN A 643 2.054 -8.480 -6.385 1.00 0.00 N ATOM 177 CA ASN A 643 0.984 -7.616 -6.878 1.00 0.00 C ATOM 178 C ASN A 643 -0.267 -7.696 -6.003 1.00 0.00 C ATOM 179 O ASN A 643 -1.113 -6.803 -6.041 1.00 0.00 O ATOM 180 CB ASN A 643 0.630 -7.994 -8.315 1.00 0.00 C ATOM 181 CG ASN A 643 1.657 -7.498 -9.315 1.00 0.00 C ATOM 182 OD1 ASN A 643 2.451 -6.606 -9.016 1.00 0.00 O ATOM 183 ND2 ASN A 643 1.645 -8.075 -10.511 1.00 0.00 N ATOM 0 H ASN A 643 2.431 -9.119 -7.085 1.00 0.00 H new ATOM 0 HA ASN A 643 1.350 -6.590 -6.842 1.00 0.00 H new ATOM 0 HB2 ASN A 643 0.546 -9.078 -8.392 1.00 0.00 H new ATOM 0 HB3 ASN A 643 -0.347 -7.580 -8.566 1.00 0.00 H new ATOM 0 HD21 ASN A 643 2.312 -7.782 -11.225 1.00 0.00 H new ATOM 0 HD22 ASN A 643 0.969 -8.811 -10.715 1.00 0.00 H new ATOM 190 N TRP A 644 -0.388 -8.766 -5.219 1.00 0.00 N ATOM 191 CA TRP A 644 -1.547 -8.946 -4.347 1.00 0.00 C ATOM 192 C TRP A 644 -1.836 -7.677 -3.546 1.00 0.00 C ATOM 193 O TRP A 644 -2.979 -7.410 -3.175 1.00 0.00 O ATOM 194 CB TRP A 644 -1.317 -10.121 -3.394 1.00 0.00 C ATOM 195 CG TRP A 644 -0.312 -9.829 -2.322 1.00 0.00 C ATOM 196 CD1 TRP A 644 1.045 -9.800 -2.459 1.00 0.00 C ATOM 197 CD2 TRP A 644 -0.586 -9.518 -0.952 1.00 0.00 C ATOM 198 NE1 TRP A 644 1.634 -9.495 -1.255 1.00 0.00 N ATOM 199 CE2 TRP A 644 0.653 -9.316 -0.314 1.00 0.00 C ATOM 200 CE3 TRP A 644 -1.758 -9.391 -0.201 1.00 0.00 C ATOM 201 CZ2 TRP A 644 0.751 -8.995 1.037 1.00 0.00 C ATOM 202 CZ3 TRP A 644 -1.659 -9.071 1.140 1.00 0.00 C ATOM 203 CH2 TRP A 644 -0.413 -8.876 1.747 1.00 0.00 C ATOM 0 H TRP A 644 0.299 -9.518 -5.170 1.00 0.00 H new ATOM 0 HA TRP A 644 -2.411 -9.159 -4.977 1.00 0.00 H new ATOM 0 HB2 TRP A 644 -2.265 -10.393 -2.929 1.00 0.00 H new ATOM 0 HB3 TRP A 644 -0.984 -10.985 -3.968 1.00 0.00 H new ATOM 0 HD1 TRP A 644 1.578 -9.989 -3.379 1.00 0.00 H new ATOM 0 HE1 TRP A 644 2.637 -9.415 -1.089 1.00 0.00 H new ATOM 0 HE3 TRP A 644 -2.724 -9.540 -0.660 1.00 0.00 H new ATOM 0 HZ2 TRP A 644 1.711 -8.845 1.508 1.00 0.00 H new ATOM 0 HZ3 TRP A 644 -2.558 -8.970 1.729 1.00 0.00 H new ATOM 0 HH2 TRP A 644 -0.369 -8.627 2.797 1.00 0.00 H new ATOM 214 N TRP A 645 -0.791 -6.900 -3.285 1.00 0.00 N ATOM 215 CA TRP A 645 -0.929 -5.660 -2.530 1.00 0.00 C ATOM 216 C TRP A 645 0.118 -4.637 -2.963 1.00 0.00 C ATOM 217 O TRP A 645 0.479 -3.745 -2.196 1.00 0.00 O ATOM 218 CB TRP A 645 -0.803 -5.935 -1.030 1.00 0.00 C ATOM 219 CG TRP A 645 -1.735 -5.112 -0.195 1.00 0.00 C ATOM 220 CD1 TRP A 645 -3.100 -5.148 -0.213 1.00 0.00 C ATOM 221 CD2 TRP A 645 -1.372 -4.130 0.783 1.00 0.00 C ATOM 222 NE1 TRP A 645 -3.607 -4.248 0.693 1.00 0.00 N ATOM 223 CE2 TRP A 645 -2.567 -3.611 1.317 1.00 0.00 C ATOM 224 CE3 TRP A 645 -0.152 -3.639 1.259 1.00 0.00 C ATOM 225 CZ2 TRP A 645 -2.577 -2.627 2.302 1.00 0.00 C ATOM 226 CZ3 TRP A 645 -0.164 -2.662 2.237 1.00 0.00 C ATOM 227 CH2 TRP A 645 -1.369 -2.165 2.749 1.00 0.00 C ATOM 0 H TRP A 645 0.162 -7.107 -3.585 1.00 0.00 H new ATOM 0 HA TRP A 645 -1.917 -5.248 -2.735 1.00 0.00 H new ATOM 0 HB2 TRP A 645 -0.997 -6.991 -0.844 1.00 0.00 H new ATOM 0 HB3 TRP A 645 0.223 -5.739 -0.717 1.00 0.00 H new ATOM 0 HD1 TRP A 645 -3.694 -5.790 -0.847 1.00 0.00 H new ATOM 0 HE1 TRP A 645 -4.597 -4.081 0.872 1.00 0.00 H new ATOM 0 HE3 TRP A 645 0.782 -4.016 0.870 1.00 0.00 H new ATOM 0 HZ2 TRP A 645 -3.505 -2.242 2.699 1.00 0.00 H new ATOM 0 HZ3 TRP A 645 0.772 -2.275 2.613 1.00 0.00 H new ATOM 0 HH2 TRP A 645 -1.344 -1.401 3.512 1.00 0.00 H new ATOM 238 N THR A 646 0.603 -4.771 -4.195 1.00 0.00 N ATOM 239 CA THR A 646 1.608 -3.853 -4.722 1.00 0.00 C ATOM 240 C THR A 646 1.584 -3.816 -6.251 1.00 0.00 C ATOM 241 O THR A 646 2.570 -3.436 -6.883 1.00 0.00 O ATOM 242 CB THR A 646 3.002 -4.253 -4.226 1.00 0.00 C ATOM 243 OG1 THR A 646 3.927 -3.200 -4.430 1.00 0.00 O ATOM 244 CG2 THR A 646 3.556 -5.488 -4.906 1.00 0.00 C ATOM 0 H THR A 646 0.317 -5.504 -4.845 1.00 0.00 H new ATOM 0 HA THR A 646 1.371 -2.853 -4.358 1.00 0.00 H new ATOM 0 HB THR A 646 2.876 -4.472 -3.166 1.00 0.00 H new ATOM 0 HG1 THR A 646 3.883 -2.902 -5.363 1.00 0.00 H new ATOM 0 HG21 THR A 646 4.545 -5.711 -4.505 1.00 0.00 H new ATOM 0 HG22 THR A 646 2.891 -6.333 -4.724 1.00 0.00 H new ATOM 0 HG23 THR A 646 3.631 -5.310 -5.979 1.00 0.00 H new ATOM 252 N GLY A 647 0.459 -4.212 -6.841 1.00 0.00 N ATOM 253 CA GLY A 647 0.345 -4.211 -8.288 1.00 0.00 C ATOM 254 C GLY A 647 -1.074 -3.968 -8.767 1.00 0.00 C ATOM 255 O GLY A 647 -1.698 -2.971 -8.405 1.00 0.00 O ATOM 0 H GLY A 647 -0.372 -4.532 -6.344 1.00 0.00 H new ATOM 0 HA2 GLY A 647 0.999 -3.442 -8.699 1.00 0.00 H new ATOM 0 HA3 GLY A 647 0.696 -5.167 -8.676 1.00 0.00 H new ATOM 259 N TRP A 648 -1.580 -4.883 -9.587 1.00 0.00 N ATOM 260 CA TRP A 648 -2.931 -4.773 -10.127 1.00 0.00 C ATOM 261 C TRP A 648 -3.980 -4.792 -9.016 1.00 0.00 C ATOM 262 O TRP A 648 -5.105 -4.334 -9.208 1.00 0.00 O ATOM 263 CB TRP A 648 -3.200 -5.909 -11.114 1.00 0.00 C ATOM 264 CG TRP A 648 -2.939 -7.268 -10.540 1.00 0.00 C ATOM 265 CD1 TRP A 648 -1.762 -7.959 -10.569 1.00 0.00 C ATOM 266 CD2 TRP A 648 -3.878 -8.103 -9.852 1.00 0.00 C ATOM 267 NE1 TRP A 648 -1.911 -9.172 -9.941 1.00 0.00 N ATOM 268 CE2 TRP A 648 -3.201 -9.284 -9.492 1.00 0.00 C ATOM 269 CE3 TRP A 648 -5.225 -7.967 -9.505 1.00 0.00 C ATOM 270 CZ2 TRP A 648 -3.826 -10.320 -8.802 1.00 0.00 C ATOM 271 CZ3 TRP A 648 -5.844 -8.996 -8.821 1.00 0.00 C ATOM 272 CH2 TRP A 648 -5.144 -10.159 -8.475 1.00 0.00 C ATOM 0 H TRP A 648 -1.072 -5.713 -9.894 1.00 0.00 H new ATOM 0 HA TRP A 648 -3.004 -3.817 -10.646 1.00 0.00 H new ATOM 0 HB2 TRP A 648 -4.237 -5.855 -11.445 1.00 0.00 H new ATOM 0 HB3 TRP A 648 -2.576 -5.769 -11.997 1.00 0.00 H new ATOM 0 HD1 TRP A 648 -0.847 -7.604 -11.020 1.00 0.00 H new ATOM 0 HE1 TRP A 648 -1.180 -9.875 -9.827 1.00 0.00 H new ATOM 0 HE3 TRP A 648 -5.772 -7.074 -9.767 1.00 0.00 H new ATOM 0 HZ2 TRP A 648 -3.289 -11.218 -8.535 1.00 0.00 H new ATOM 0 HZ3 TRP A 648 -6.885 -8.902 -8.549 1.00 0.00 H new ATOM 0 HH2 TRP A 648 -5.656 -10.945 -7.939 1.00 0.00 H new ATOM 283 N ARG A 649 -3.603 -5.321 -7.856 1.00 0.00 N ATOM 284 CA ARG A 649 -4.503 -5.397 -6.719 1.00 0.00 C ATOM 285 C ARG A 649 -4.456 -4.106 -5.916 1.00 0.00 C ATOM 286 O ARG A 649 -5.330 -3.844 -5.089 1.00 0.00 O ATOM 287 CB ARG A 649 -4.131 -6.585 -5.829 1.00 0.00 C ATOM 288 CG ARG A 649 -5.301 -7.505 -5.524 1.00 0.00 C ATOM 289 CD ARG A 649 -4.830 -8.902 -5.156 1.00 0.00 C ATOM 290 NE ARG A 649 -5.943 -9.837 -5.020 1.00 0.00 N ATOM 291 CZ ARG A 649 -5.796 -11.129 -4.733 1.00 0.00 C ATOM 292 NH1 ARG A 649 -4.585 -11.641 -4.549 1.00 0.00 N ATOM 293 NH2 ARG A 649 -6.863 -11.909 -4.628 1.00 0.00 N ATOM 0 H ARG A 649 -2.674 -5.704 -7.682 1.00 0.00 H new ATOM 0 HA ARG A 649 -5.518 -5.539 -7.090 1.00 0.00 H new ATOM 0 HB2 ARG A 649 -3.344 -7.161 -6.316 1.00 0.00 H new ATOM 0 HB3 ARG A 649 -3.719 -6.211 -4.892 1.00 0.00 H new ATOM 0 HG2 ARG A 649 -5.887 -7.090 -4.704 1.00 0.00 H new ATOM 0 HG3 ARG A 649 -5.959 -7.558 -6.391 1.00 0.00 H new ATOM 0 HD2 ARG A 649 -4.143 -9.266 -5.920 1.00 0.00 H new ATOM 0 HD3 ARG A 649 -4.274 -8.862 -4.219 1.00 0.00 H new ATOM 0 HE ARG A 649 -6.889 -9.479 -5.153 1.00 0.00 H new ATOM 0 HH11 ARG A 649 -3.762 -11.044 -4.627 1.00 0.00 H new ATOM 0 HH12 ARG A 649 -4.478 -12.631 -4.329 1.00 0.00 H new ATOM 0 HH21 ARG A 649 -7.795 -11.519 -4.767 1.00 0.00 H new ATOM 0 HH22 ARG A 649 -6.752 -12.899 -4.408 1.00 0.00 H new ATOM 307 N GLN A 650 -3.423 -3.306 -6.158 1.00 0.00 N ATOM 308 CA GLN A 650 -3.257 -2.051 -5.451 1.00 0.00 C ATOM 309 C GLN A 650 -4.251 -0.998 -5.938 1.00 0.00 C ATOM 310 O GLN A 650 -4.441 0.031 -5.290 1.00 0.00 O ATOM 311 CB GLN A 650 -1.826 -1.533 -5.609 1.00 0.00 C ATOM 312 CG GLN A 650 -0.988 -1.681 -4.351 1.00 0.00 C ATOM 313 CD GLN A 650 0.137 -0.668 -4.276 1.00 0.00 C ATOM 314 OE1 GLN A 650 0.878 -0.472 -5.240 1.00 0.00 O ATOM 315 NE2 GLN A 650 0.270 -0.017 -3.126 1.00 0.00 N ATOM 0 H GLN A 650 -2.691 -3.508 -6.839 1.00 0.00 H new ATOM 0 HA GLN A 650 -3.454 -2.239 -4.396 1.00 0.00 H new ATOM 0 HB2 GLN A 650 -1.341 -2.070 -6.425 1.00 0.00 H new ATOM 0 HB3 GLN A 650 -1.858 -0.481 -5.894 1.00 0.00 H new ATOM 0 HG2 GLN A 650 -1.630 -1.571 -3.477 1.00 0.00 H new ATOM 0 HG3 GLN A 650 -0.569 -2.687 -4.314 1.00 0.00 H new ATOM 0 HE21 GLN A 650 -0.367 -0.211 -2.353 1.00 0.00 H new ATOM 0 HE22 GLN A 650 1.009 0.677 -3.016 1.00 0.00 H new ATOM 324 N TRP A 651 -4.880 -1.252 -7.084 1.00 0.00 N ATOM 325 CA TRP A 651 -5.843 -0.310 -7.641 1.00 0.00 C ATOM 326 C TRP A 651 -6.791 -0.994 -8.624 1.00 0.00 C ATOM 327 O TRP A 651 -6.983 -0.521 -9.744 1.00 0.00 O ATOM 328 CB TRP A 651 -5.114 0.841 -8.338 1.00 0.00 C ATOM 329 CG TRP A 651 -3.965 0.389 -9.186 1.00 0.00 C ATOM 330 CD1 TRP A 651 -2.792 -0.157 -8.752 1.00 0.00 C ATOM 331 CD2 TRP A 651 -3.879 0.444 -10.615 1.00 0.00 C ATOM 332 NE1 TRP A 651 -1.981 -0.446 -9.822 1.00 0.00 N ATOM 333 CE2 TRP A 651 -2.625 -0.086 -10.977 1.00 0.00 C ATOM 334 CE3 TRP A 651 -4.739 0.889 -11.623 1.00 0.00 C ATOM 335 CZ2 TRP A 651 -2.213 -0.182 -12.304 1.00 0.00 C ATOM 336 CZ3 TRP A 651 -4.328 0.793 -12.940 1.00 0.00 C ATOM 337 CH2 TRP A 651 -3.075 0.261 -13.270 1.00 0.00 C ATOM 0 H TRP A 651 -4.740 -2.096 -7.640 1.00 0.00 H new ATOM 0 HA TRP A 651 -6.437 0.083 -6.816 1.00 0.00 H new ATOM 0 HB2 TRP A 651 -5.823 1.387 -8.960 1.00 0.00 H new ATOM 0 HB3 TRP A 651 -4.748 1.539 -7.585 1.00 0.00 H new ATOM 0 HD1 TRP A 651 -2.538 -0.336 -7.718 1.00 0.00 H new ATOM 0 HE1 TRP A 651 -1.051 -0.861 -9.766 1.00 0.00 H new ATOM 0 HE3 TRP A 651 -5.707 1.300 -11.378 1.00 0.00 H new ATOM 0 HZ2 TRP A 651 -1.247 -0.592 -12.561 1.00 0.00 H new ATOM 0 HZ3 TRP A 651 -4.984 1.134 -13.727 1.00 0.00 H new ATOM 0 HH2 TRP A 651 -2.783 0.199 -14.308 1.00 0.00 H new ATOM 348 N ILE A 652 -7.393 -2.101 -8.199 1.00 0.00 N ATOM 349 CA ILE A 652 -8.330 -2.826 -9.055 1.00 0.00 C ATOM 350 C ILE A 652 -9.551 -1.965 -9.362 1.00 0.00 C ATOM 351 O ILE A 652 -9.965 -1.845 -10.515 1.00 0.00 O ATOM 352 CB ILE A 652 -8.813 -4.149 -8.418 1.00 0.00 C ATOM 353 CG1 ILE A 652 -7.716 -4.778 -7.558 1.00 0.00 C ATOM 354 CG2 ILE A 652 -9.261 -5.120 -9.501 1.00 0.00 C ATOM 355 CD1 ILE A 652 -7.971 -4.659 -6.071 1.00 0.00 C ATOM 0 H ILE A 652 -7.252 -2.513 -7.277 1.00 0.00 H new ATOM 0 HA ILE A 652 -7.787 -3.061 -9.971 1.00 0.00 H new ATOM 0 HB ILE A 652 -9.661 -3.926 -7.771 1.00 0.00 H new ATOM 0 HG12 ILE A 652 -7.621 -5.832 -7.819 1.00 0.00 H new ATOM 0 HG13 ILE A 652 -6.763 -4.304 -7.794 1.00 0.00 H new ATOM 0 HG21 ILE A 652 -9.599 -6.048 -9.040 1.00 0.00 H new ATOM 0 HG22 ILE A 652 -10.079 -4.678 -10.070 1.00 0.00 H new ATOM 0 HG23 ILE A 652 -8.426 -5.330 -10.170 1.00 0.00 H new ATOM 0 HD11 ILE A 652 -7.153 -5.127 -5.523 1.00 0.00 H new ATOM 0 HD12 ILE A 652 -8.037 -3.606 -5.796 1.00 0.00 H new ATOM 0 HD13 ILE A 652 -8.907 -5.158 -5.821 1.00 0.00 H new ATOM 367 N PRO A 653 -10.152 -1.357 -8.323 1.00 0.00 N ATOM 368 CA PRO A 653 -11.327 -0.515 -8.458 1.00 0.00 C ATOM 369 C PRO A 653 -10.973 0.967 -8.584 1.00 0.00 C ATOM 370 O PRO A 653 -11.013 1.532 -9.676 1.00 0.00 O ATOM 371 CB PRO A 653 -12.079 -0.788 -7.150 1.00 0.00 C ATOM 372 CG PRO A 653 -11.055 -1.317 -6.180 1.00 0.00 C ATOM 373 CD PRO A 653 -9.747 -1.445 -6.920 1.00 0.00 C ATOM 0 HA PRO A 653 -11.901 -0.735 -9.358 1.00 0.00 H new ATOM 0 HB2 PRO A 653 -12.542 0.123 -6.770 1.00 0.00 H new ATOM 0 HB3 PRO A 653 -12.879 -1.512 -7.305 1.00 0.00 H new ATOM 0 HG2 PRO A 653 -10.949 -0.643 -5.330 1.00 0.00 H new ATOM 0 HG3 PRO A 653 -11.367 -2.283 -5.784 1.00 0.00 H new ATOM 0 HD2 PRO A 653 -9.051 -0.650 -6.650 1.00 0.00 H new ATOM 0 HD3 PRO A 653 -9.251 -2.391 -6.702 1.00 0.00 H new ATOM 381 N ALA A 654 -10.627 1.590 -7.456 1.00 0.00 N ATOM 382 CA ALA A 654 -10.266 3.006 -7.429 1.00 0.00 C ATOM 383 C ALA A 654 -10.223 3.522 -5.995 1.00 0.00 C ATOM 384 O ALA A 654 -11.252 3.889 -5.427 1.00 0.00 O ATOM 385 CB ALA A 654 -11.246 3.831 -8.253 1.00 0.00 C ATOM 0 H ALA A 654 -10.590 1.132 -6.545 1.00 0.00 H new ATOM 0 HA ALA A 654 -9.273 3.108 -7.868 1.00 0.00 H new ATOM 0 HB1 ALA A 654 -10.957 4.881 -8.218 1.00 0.00 H new ATOM 0 HB2 ALA A 654 -11.233 3.485 -9.287 1.00 0.00 H new ATOM 0 HB3 ALA A 654 -12.250 3.717 -7.845 1.00 0.00 H new ATOM 391 N GLY A 655 -9.029 3.543 -5.412 1.00 0.00 N ATOM 392 CA GLY A 655 -8.882 4.011 -4.046 1.00 0.00 C ATOM 393 C GLY A 655 -8.700 2.872 -3.064 1.00 0.00 C ATOM 394 O GLY A 655 -9.285 2.876 -1.981 1.00 0.00 O ATOM 0 H GLY A 655 -8.162 3.245 -5.860 1.00 0.00 H new ATOM 0 HA2 GLY A 655 -8.025 4.681 -3.984 1.00 0.00 H new ATOM 0 HA3 GLY A 655 -9.761 4.592 -3.767 1.00 0.00 H new ATOM 398 N ILE A 656 -7.887 1.892 -3.446 1.00 0.00 N ATOM 399 CA ILE A 656 -7.627 0.735 -2.595 1.00 0.00 C ATOM 400 C ILE A 656 -6.168 0.685 -2.139 1.00 0.00 C ATOM 401 O ILE A 656 -5.879 0.342 -0.992 1.00 0.00 O ATOM 402 CB ILE A 656 -7.961 -0.569 -3.333 1.00 0.00 C ATOM 403 CG1 ILE A 656 -7.873 -1.764 -2.382 1.00 0.00 C ATOM 404 CG2 ILE A 656 -7.023 -0.746 -4.512 1.00 0.00 C ATOM 405 CD1 ILE A 656 -8.984 -1.802 -1.356 1.00 0.00 C ATOM 0 H ILE A 656 -7.396 1.876 -4.340 1.00 0.00 H new ATOM 0 HA ILE A 656 -8.266 0.837 -1.718 1.00 0.00 H new ATOM 0 HB ILE A 656 -8.984 -0.514 -3.705 1.00 0.00 H new ATOM 0 HG12 ILE A 656 -7.896 -2.685 -2.965 1.00 0.00 H new ATOM 0 HG13 ILE A 656 -6.913 -1.738 -1.866 1.00 0.00 H new ATOM 0 HG21 ILE A 656 -7.264 -1.673 -5.033 1.00 0.00 H new ATOM 0 HG22 ILE A 656 -7.136 0.095 -5.196 1.00 0.00 H new ATOM 0 HG23 ILE A 656 -5.994 -0.787 -4.155 1.00 0.00 H new ATOM 0 HD11 ILE A 656 -8.858 -2.675 -0.716 1.00 0.00 H new ATOM 0 HD12 ILE A 656 -8.949 -0.898 -0.748 1.00 0.00 H new ATOM 0 HD13 ILE A 656 -9.947 -1.860 -1.864 1.00 0.00 H new ATOM 417 N GLY A 657 -5.253 1.026 -3.044 1.00 0.00 N ATOM 418 CA GLY A 657 -3.840 1.011 -2.717 1.00 0.00 C ATOM 419 C GLY A 657 -3.142 2.263 -3.194 1.00 0.00 C ATOM 420 O GLY A 657 -2.491 2.958 -2.414 1.00 0.00 O ATOM 0 H GLY A 657 -5.467 1.313 -3.999 1.00 0.00 H new ATOM 0 HA2 GLY A 657 -3.717 0.915 -1.638 1.00 0.00 H new ATOM 0 HA3 GLY A 657 -3.371 0.138 -3.170 1.00 0.00 H new ATOM 424 N VAL A 658 -3.295 2.559 -4.478 1.00 0.00 N ATOM 425 CA VAL A 658 -2.693 3.745 -5.062 1.00 0.00 C ATOM 426 C VAL A 658 -3.301 4.993 -4.439 1.00 0.00 C ATOM 427 O VAL A 658 -2.605 5.960 -4.134 1.00 0.00 O ATOM 428 CB VAL A 658 -2.890 3.771 -6.591 1.00 0.00 C ATOM 429 CG1 VAL A 658 -4.342 4.060 -6.950 1.00 0.00 C ATOM 430 CG2 VAL A 658 -1.959 4.787 -7.236 1.00 0.00 C ATOM 0 H VAL A 658 -3.832 1.992 -5.134 1.00 0.00 H new ATOM 0 HA VAL A 658 -1.623 3.722 -4.857 1.00 0.00 H new ATOM 0 HB VAL A 658 -2.639 2.784 -6.981 1.00 0.00 H new ATOM 0 HG11 VAL A 658 -4.453 4.073 -8.034 1.00 0.00 H new ATOM 0 HG12 VAL A 658 -4.982 3.285 -6.529 1.00 0.00 H new ATOM 0 HG13 VAL A 658 -4.631 5.029 -6.544 1.00 0.00 H new ATOM 0 HG21 VAL A 658 -2.114 4.789 -8.315 1.00 0.00 H new ATOM 0 HG22 VAL A 658 -2.170 5.779 -6.837 1.00 0.00 H new ATOM 0 HG23 VAL A 658 -0.924 4.522 -7.019 1.00 0.00 H new ATOM 440 N THR A 659 -4.611 4.942 -4.237 1.00 0.00 N ATOM 441 CA THR A 659 -5.343 6.040 -3.625 1.00 0.00 C ATOM 442 C THR A 659 -6.018 5.565 -2.337 1.00 0.00 C ATOM 443 O THR A 659 -6.408 6.372 -1.495 1.00 0.00 O ATOM 444 CB THR A 659 -6.379 6.607 -4.601 1.00 0.00 C ATOM 445 OG1 THR A 659 -5.739 7.273 -5.676 1.00 0.00 O ATOM 446 CG2 THR A 659 -7.339 7.590 -3.962 1.00 0.00 C ATOM 0 H THR A 659 -5.192 4.143 -4.491 1.00 0.00 H new ATOM 0 HA THR A 659 -4.640 6.836 -3.378 1.00 0.00 H new ATOM 0 HB THR A 659 -6.949 5.744 -4.947 1.00 0.00 H new ATOM 0 HG1 THR A 659 -6.415 7.627 -6.290 1.00 0.00 H new ATOM 0 HG21 THR A 659 -8.044 7.950 -4.712 1.00 0.00 H new ATOM 0 HG22 THR A 659 -7.885 7.095 -3.159 1.00 0.00 H new ATOM 0 HG23 THR A 659 -6.780 8.433 -3.555 1.00 0.00 H new ATOM 454 N GLY A 660 -6.151 4.246 -2.189 1.00 0.00 N ATOM 455 CA GLY A 660 -6.768 3.688 -1.004 1.00 0.00 C ATOM 456 C GLY A 660 -5.802 3.581 0.162 1.00 0.00 C ATOM 457 O GLY A 660 -6.091 4.043 1.266 1.00 0.00 O ATOM 0 H GLY A 660 -5.840 3.556 -2.873 1.00 0.00 H new ATOM 0 HA2 GLY A 660 -7.615 4.309 -0.713 1.00 0.00 H new ATOM 0 HA3 GLY A 660 -7.163 2.699 -1.236 1.00 0.00 H new ATOM 461 N VAL A 661 -4.650 2.968 -0.091 1.00 0.00 N ATOM 462 CA VAL A 661 -3.622 2.792 0.930 1.00 0.00 C ATOM 463 C VAL A 661 -2.773 4.047 1.055 1.00 0.00 C ATOM 464 O VAL A 661 -2.702 4.663 2.118 1.00 0.00 O ATOM 465 CB VAL A 661 -2.717 1.578 0.619 1.00 0.00 C ATOM 466 CG1 VAL A 661 -1.513 1.539 1.551 1.00 0.00 C ATOM 467 CG2 VAL A 661 -3.512 0.283 0.718 1.00 0.00 C ATOM 0 H VAL A 661 -4.403 2.582 -1.002 1.00 0.00 H new ATOM 0 HA VAL A 661 -4.130 2.606 1.876 1.00 0.00 H new ATOM 0 HB VAL A 661 -2.349 1.683 -0.401 1.00 0.00 H new ATOM 0 HG11 VAL A 661 -0.894 0.675 1.310 1.00 0.00 H new ATOM 0 HG12 VAL A 661 -0.928 2.450 1.428 1.00 0.00 H new ATOM 0 HG13 VAL A 661 -1.854 1.464 2.583 1.00 0.00 H new ATOM 0 HG21 VAL A 661 -2.860 -0.562 0.496 1.00 0.00 H new ATOM 0 HG22 VAL A 661 -3.912 0.178 1.727 1.00 0.00 H new ATOM 0 HG23 VAL A 661 -4.334 0.305 0.002 1.00 0.00 H new ATOM 477 N VAL A 662 -2.134 4.415 -0.051 1.00 0.00 N ATOM 478 CA VAL A 662 -1.283 5.595 -0.105 1.00 0.00 C ATOM 479 C VAL A 662 -1.916 6.772 0.629 1.00 0.00 C ATOM 480 O VAL A 662 -1.219 7.621 1.179 1.00 0.00 O ATOM 481 CB VAL A 662 -1.020 5.992 -1.570 1.00 0.00 C ATOM 482 CG1 VAL A 662 -0.316 7.342 -1.663 1.00 0.00 C ATOM 483 CG2 VAL A 662 -0.208 4.915 -2.273 1.00 0.00 C ATOM 0 H VAL A 662 -2.192 3.904 -0.932 1.00 0.00 H new ATOM 0 HA VAL A 662 -0.342 5.346 0.386 1.00 0.00 H new ATOM 0 HB VAL A 662 -1.984 6.086 -2.070 1.00 0.00 H new ATOM 0 HG11 VAL A 662 -0.145 7.592 -2.710 1.00 0.00 H new ATOM 0 HG12 VAL A 662 -0.939 8.110 -1.203 1.00 0.00 H new ATOM 0 HG13 VAL A 662 0.640 7.290 -1.142 1.00 0.00 H new ATOM 0 HG21 VAL A 662 -0.030 5.210 -3.307 1.00 0.00 H new ATOM 0 HG22 VAL A 662 0.747 4.788 -1.763 1.00 0.00 H new ATOM 0 HG23 VAL A 662 -0.758 3.974 -2.254 1.00 0.00 H new ATOM 493 N ILE A 663 -3.237 6.820 0.615 1.00 0.00 N ATOM 494 CA ILE A 663 -3.970 7.896 1.260 1.00 0.00 C ATOM 495 C ILE A 663 -4.099 7.667 2.765 1.00 0.00 C ATOM 496 O ILE A 663 -4.058 8.611 3.552 1.00 0.00 O ATOM 497 CB ILE A 663 -5.362 8.052 0.614 1.00 0.00 C ATOM 498 CG1 ILE A 663 -5.787 9.521 0.608 1.00 0.00 C ATOM 499 CG2 ILE A 663 -6.406 7.192 1.316 1.00 0.00 C ATOM 500 CD1 ILE A 663 -5.204 10.314 -0.542 1.00 0.00 C ATOM 0 H ILE A 663 -3.827 6.122 0.161 1.00 0.00 H new ATOM 0 HA ILE A 663 -3.407 8.818 1.117 1.00 0.00 H new ATOM 0 HB ILE A 663 -5.291 7.705 -0.417 1.00 0.00 H new ATOM 0 HG12 ILE A 663 -6.875 9.576 0.562 1.00 0.00 H new ATOM 0 HG13 ILE A 663 -5.484 9.983 1.548 1.00 0.00 H new ATOM 0 HG21 ILE A 663 -7.374 7.328 0.833 1.00 0.00 H new ATOM 0 HG22 ILE A 663 -6.114 6.144 1.255 1.00 0.00 H new ATOM 0 HG23 ILE A 663 -6.478 7.488 2.362 1.00 0.00 H new ATOM 0 HD11 ILE A 663 -5.548 11.347 -0.483 1.00 0.00 H new ATOM 0 HD12 ILE A 663 -4.116 10.290 -0.486 1.00 0.00 H new ATOM 0 HD13 ILE A 663 -5.528 9.877 -1.487 1.00 0.00 H new ATOM 512 N ALA A 664 -4.257 6.407 3.155 1.00 0.00 N ATOM 513 CA ALA A 664 -4.394 6.055 4.562 1.00 0.00 C ATOM 514 C ALA A 664 -3.035 5.976 5.254 1.00 0.00 C ATOM 515 O ALA A 664 -2.933 6.185 6.463 1.00 0.00 O ATOM 516 CB ALA A 664 -5.135 4.734 4.703 1.00 0.00 C ATOM 0 H ALA A 664 -4.293 5.613 2.516 1.00 0.00 H new ATOM 0 HA ALA A 664 -4.970 6.842 5.049 1.00 0.00 H new ATOM 0 HB1 ALA A 664 -5.231 4.482 5.759 1.00 0.00 H new ATOM 0 HB2 ALA A 664 -6.127 4.824 4.260 1.00 0.00 H new ATOM 0 HB3 ALA A 664 -4.579 3.948 4.191 1.00 0.00 H new ATOM 522 N VAL A 665 -1.992 5.678 4.484 1.00 0.00 N ATOM 523 CA VAL A 665 -0.648 5.578 5.026 1.00 0.00 C ATOM 524 C VAL A 665 0.002 6.954 5.088 1.00 0.00 C ATOM 525 O VAL A 665 0.774 7.252 5.998 1.00 0.00 O ATOM 526 CB VAL A 665 0.220 4.619 4.183 1.00 0.00 C ATOM 527 CG1 VAL A 665 0.067 4.906 2.696 1.00 0.00 C ATOM 528 CG2 VAL A 665 1.674 4.710 4.600 1.00 0.00 C ATOM 0 H VAL A 665 -2.056 5.502 3.481 1.00 0.00 H new ATOM 0 HA VAL A 665 -0.721 5.174 6.036 1.00 0.00 H new ATOM 0 HB VAL A 665 -0.127 3.602 4.365 1.00 0.00 H new ATOM 0 HG11 VAL A 665 0.689 4.216 2.126 1.00 0.00 H new ATOM 0 HG12 VAL A 665 -0.976 4.778 2.406 1.00 0.00 H new ATOM 0 HG13 VAL A 665 0.378 5.930 2.489 1.00 0.00 H new ATOM 0 HG21 VAL A 665 2.270 4.027 3.995 1.00 0.00 H new ATOM 0 HG22 VAL A 665 2.031 5.729 4.454 1.00 0.00 H new ATOM 0 HG23 VAL A 665 1.769 4.439 5.652 1.00 0.00 H new ATOM 538 N ILE A 666 -0.329 7.785 4.111 1.00 0.00 N ATOM 539 CA ILE A 666 0.198 9.134 4.034 1.00 0.00 C ATOM 540 C ILE A 666 -0.586 10.058 4.949 1.00 0.00 C ATOM 541 O ILE A 666 -0.022 10.945 5.584 1.00 0.00 O ATOM 542 CB ILE A 666 0.111 9.662 2.592 1.00 0.00 C ATOM 543 CG1 ILE A 666 1.121 8.938 1.698 1.00 0.00 C ATOM 544 CG2 ILE A 666 0.342 11.166 2.547 1.00 0.00 C ATOM 545 CD1 ILE A 666 1.107 9.412 0.261 1.00 0.00 C ATOM 0 H ILE A 666 -0.968 7.542 3.354 1.00 0.00 H new ATOM 0 HA ILE A 666 1.241 9.110 4.348 1.00 0.00 H new ATOM 0 HB ILE A 666 -0.893 9.463 2.217 1.00 0.00 H new ATOM 0 HG12 ILE A 666 2.121 9.077 2.108 1.00 0.00 H new ATOM 0 HG13 ILE A 666 0.913 7.868 1.721 1.00 0.00 H new ATOM 0 HG21 ILE A 666 0.275 11.514 1.516 1.00 0.00 H new ATOM 0 HG22 ILE A 666 -0.415 11.669 3.149 1.00 0.00 H new ATOM 0 HG23 ILE A 666 1.331 11.394 2.943 1.00 0.00 H new ATOM 0 HD11 ILE A 666 1.848 8.855 -0.313 1.00 0.00 H new ATOM 0 HD12 ILE A 666 0.118 9.248 -0.167 1.00 0.00 H new ATOM 0 HD13 ILE A 666 1.345 10.475 0.226 1.00 0.00 H new ATOM 557 N ALA A 667 -1.894 9.841 5.004 1.00 0.00 N ATOM 558 CA ALA A 667 -2.778 10.648 5.834 1.00 0.00 C ATOM 559 C ALA A 667 -2.150 10.943 7.193 1.00 0.00 C ATOM 560 O ALA A 667 -2.376 12.004 7.773 1.00 0.00 O ATOM 561 CB ALA A 667 -4.111 9.941 5.998 1.00 0.00 C ATOM 0 H ALA A 667 -2.369 9.107 4.479 1.00 0.00 H new ATOM 0 HA ALA A 667 -2.940 11.605 5.338 1.00 0.00 H new ATOM 0 HB1 ALA A 667 -4.770 10.547 6.619 1.00 0.00 H new ATOM 0 HB2 ALA A 667 -4.568 9.795 5.019 1.00 0.00 H new ATOM 0 HB3 ALA A 667 -3.953 8.973 6.473 1.00 0.00 H new ATOM 567 N LEU A 668 -1.352 10.002 7.690 1.00 0.00 N ATOM 568 CA LEU A 668 -0.686 10.168 8.968 1.00 0.00 C ATOM 569 C LEU A 668 0.616 10.946 8.808 1.00 0.00 C ATOM 570 O LEU A 668 0.762 12.046 9.341 1.00 0.00 O ATOM 571 CB LEU A 668 -0.395 8.803 9.586 1.00 0.00 C ATOM 572 CG LEU A 668 0.232 8.840 10.981 1.00 0.00 C ATOM 573 CD1 LEU A 668 -0.196 10.097 11.728 1.00 0.00 C ATOM 574 CD2 LEU A 668 -0.151 7.592 11.760 1.00 0.00 C ATOM 0 H LEU A 668 -1.154 9.117 7.223 1.00 0.00 H new ATOM 0 HA LEU A 668 -1.348 10.732 9.625 1.00 0.00 H new ATOM 0 HB2 LEU A 668 -1.327 8.240 9.639 1.00 0.00 H new ATOM 0 HB3 LEU A 668 0.271 8.255 8.920 1.00 0.00 H new ATOM 0 HG LEU A 668 1.317 8.863 10.876 1.00 0.00 H new ATOM 0 HD11 LEU A 668 0.260 10.105 12.718 1.00 0.00 H new ATOM 0 HD12 LEU A 668 0.126 10.978 11.173 1.00 0.00 H new ATOM 0 HD13 LEU A 668 -1.281 10.109 11.829 1.00 0.00 H new ATOM 0 HD21 LEU A 668 0.301 7.629 12.751 1.00 0.00 H new ATOM 0 HD22 LEU A 668 -1.236 7.542 11.857 1.00 0.00 H new ATOM 0 HD23 LEU A 668 0.207 6.709 11.231 1.00 0.00 H new ATOM 586 N PHE A 669 1.557 10.374 8.061 1.00 0.00 N ATOM 587 CA PHE A 669 2.842 11.024 7.824 1.00 0.00 C ATOM 588 C PHE A 669 2.632 12.425 7.267 1.00 0.00 C ATOM 589 O PHE A 669 3.473 13.307 7.434 1.00 0.00 O ATOM 590 CB PHE A 669 3.688 10.194 6.856 1.00 0.00 C ATOM 591 CG PHE A 669 5.075 10.736 6.654 1.00 0.00 C ATOM 592 CD1 PHE A 669 5.406 11.411 5.490 1.00 0.00 C ATOM 593 CD2 PHE A 669 6.047 10.570 7.627 1.00 0.00 C ATOM 594 CE1 PHE A 669 6.681 11.910 5.300 1.00 0.00 C ATOM 595 CE2 PHE A 669 7.323 11.067 7.444 1.00 0.00 C ATOM 596 CZ PHE A 669 7.641 11.738 6.278 1.00 0.00 C ATOM 0 H PHE A 669 1.454 9.465 7.611 1.00 0.00 H new ATOM 0 HA PHE A 669 3.371 11.101 8.774 1.00 0.00 H new ATOM 0 HB2 PHE A 669 3.757 9.173 7.230 1.00 0.00 H new ATOM 0 HB3 PHE A 669 3.181 10.147 5.892 1.00 0.00 H new ATOM 0 HD1 PHE A 669 4.659 11.549 4.722 1.00 0.00 H new ATOM 0 HD2 PHE A 669 5.804 10.046 8.540 1.00 0.00 H new ATOM 0 HE1 PHE A 669 6.926 12.434 4.388 1.00 0.00 H new ATOM 0 HE2 PHE A 669 8.071 10.931 8.211 1.00 0.00 H new ATOM 0 HZ PHE A 669 8.638 12.127 6.132 1.00 0.00 H new ATOM 606 N ALA A 670 1.495 12.618 6.610 1.00 0.00 N ATOM 607 CA ALA A 670 1.151 13.903 6.029 1.00 0.00 C ATOM 608 C ALA A 670 0.890 14.942 7.118 1.00 0.00 C ATOM 609 O ALA A 670 0.989 16.143 6.871 1.00 0.00 O ATOM 610 CB ALA A 670 -0.062 13.758 5.119 1.00 0.00 C ATOM 0 H ALA A 670 0.792 11.892 6.467 1.00 0.00 H new ATOM 0 HA ALA A 670 1.995 14.250 5.433 1.00 0.00 H new ATOM 0 HB1 ALA A 670 -0.312 14.728 4.688 1.00 0.00 H new ATOM 0 HB2 ALA A 670 0.165 13.053 4.319 1.00 0.00 H new ATOM 0 HB3 ALA A 670 -0.909 13.389 5.698 1.00 0.00 H new ATOM 616 N ILE A 671 0.562 14.478 8.326 1.00 0.00 N ATOM 617 CA ILE A 671 0.298 15.381 9.437 1.00 0.00 C ATOM 618 C ILE A 671 1.583 15.767 10.142 1.00 0.00 C ATOM 619 O ILE A 671 1.752 16.904 10.578 1.00 0.00 O ATOM 620 CB ILE A 671 -0.658 14.753 10.464 1.00 0.00 C ATOM 621 CG1 ILE A 671 -1.875 14.140 9.768 1.00 0.00 C ATOM 622 CG2 ILE A 671 -1.092 15.793 11.481 1.00 0.00 C ATOM 623 CD1 ILE A 671 -2.447 12.944 10.497 1.00 0.00 C ATOM 0 H ILE A 671 0.474 13.488 8.554 1.00 0.00 H new ATOM 0 HA ILE A 671 -0.169 16.269 9.012 1.00 0.00 H new ATOM 0 HB ILE A 671 -0.129 13.955 10.985 1.00 0.00 H new ATOM 0 HG12 ILE A 671 -2.649 14.901 9.670 1.00 0.00 H new ATOM 0 HG13 ILE A 671 -1.594 13.840 8.759 1.00 0.00 H new ATOM 0 HG21 ILE A 671 -1.769 15.336 12.203 1.00 0.00 H new ATOM 0 HG22 ILE A 671 -0.216 16.182 12.000 1.00 0.00 H new ATOM 0 HG23 ILE A 671 -1.603 16.609 10.971 1.00 0.00 H new ATOM 0 HD11 ILE A 671 -3.307 12.560 9.948 1.00 0.00 H new ATOM 0 HD12 ILE A 671 -1.687 12.166 10.572 1.00 0.00 H new ATOM 0 HD13 ILE A 671 -2.759 13.243 11.498 1.00 0.00 H new ATOM 635 N ALA A 672 2.488 14.812 10.241 1.00 0.00 N ATOM 636 CA ALA A 672 3.769 15.038 10.883 1.00 0.00 C ATOM 637 C ALA A 672 4.550 16.117 10.151 1.00 0.00 C ATOM 638 O ALA A 672 5.316 16.869 10.749 1.00 0.00 O ATOM 639 CB ALA A 672 4.547 13.746 10.898 1.00 0.00 C ATOM 0 H ALA A 672 2.358 13.866 9.882 1.00 0.00 H new ATOM 0 HA ALA A 672 3.605 15.376 11.906 1.00 0.00 H new ATOM 0 HB1 ALA A 672 5.512 13.908 11.379 1.00 0.00 H new ATOM 0 HB2 ALA A 672 3.988 12.991 11.451 1.00 0.00 H new ATOM 0 HB3 ALA A 672 4.705 13.404 9.875 1.00 0.00 H new ATOM 645 N LYS A 673 4.342 16.184 8.847 1.00 0.00 N ATOM 646 CA LYS A 673 5.012 17.173 8.015 1.00 0.00 C ATOM 647 C LYS A 673 4.185 18.453 7.924 1.00 0.00 C ATOM 648 O LYS A 673 4.698 19.508 7.554 1.00 0.00 O ATOM 649 CB LYS A 673 5.288 16.619 6.612 1.00 0.00 C ATOM 650 CG LYS A 673 4.263 15.602 6.126 1.00 0.00 C ATOM 651 CD LYS A 673 3.840 15.874 4.692 1.00 0.00 C ATOM 652 CE LYS A 673 4.350 14.800 3.744 1.00 0.00 C ATOM 653 NZ LYS A 673 4.511 15.314 2.356 1.00 0.00 N ATOM 0 H LYS A 673 3.712 15.563 8.339 1.00 0.00 H new ATOM 0 HA LYS A 673 5.968 17.408 8.484 1.00 0.00 H new ATOM 0 HB2 LYS A 673 5.321 17.449 5.906 1.00 0.00 H new ATOM 0 HB3 LYS A 673 6.274 16.155 6.605 1.00 0.00 H new ATOM 0 HG2 LYS A 673 4.683 14.599 6.198 1.00 0.00 H new ATOM 0 HG3 LYS A 673 3.388 15.628 6.775 1.00 0.00 H new ATOM 0 HD2 LYS A 673 2.753 15.923 4.636 1.00 0.00 H new ATOM 0 HD3 LYS A 673 4.219 16.847 4.379 1.00 0.00 H new ATOM 0 HE2 LYS A 673 5.307 14.423 4.104 1.00 0.00 H new ATOM 0 HE3 LYS A 673 3.656 13.959 3.741 1.00 0.00 H new ATOM 0 HZ1 LYS A 673 4.860 14.551 1.742 1.00 0.00 H new ATOM 0 HZ2 LYS A 673 3.593 15.651 2.002 1.00 0.00 H new ATOM 0 HZ3 LYS A 673 5.192 16.100 2.354 1.00 0.00 H new ATOM 667 N PHE A 674 2.900 18.353 8.262 1.00 0.00 N ATOM 668 CA PHE A 674 2.007 19.504 8.214 1.00 0.00 C ATOM 669 C PHE A 674 1.950 20.213 9.563 1.00 0.00 C ATOM 670 O PHE A 674 1.815 21.435 9.626 1.00 0.00 O ATOM 671 CB PHE A 674 0.603 19.063 7.808 1.00 0.00 C ATOM 672 CG PHE A 674 -0.247 20.177 7.266 1.00 0.00 C ATOM 673 CD1 PHE A 674 -0.657 21.216 8.085 1.00 0.00 C ATOM 674 CD2 PHE A 674 -0.636 20.183 5.936 1.00 0.00 C ATOM 675 CE1 PHE A 674 -1.439 22.241 7.588 1.00 0.00 C ATOM 676 CE2 PHE A 674 -1.418 21.205 5.433 1.00 0.00 C ATOM 677 CZ PHE A 674 -1.820 22.236 6.261 1.00 0.00 C ATOM 0 H PHE A 674 2.457 17.488 8.571 1.00 0.00 H new ATOM 0 HA PHE A 674 2.398 20.201 7.473 1.00 0.00 H new ATOM 0 HB2 PHE A 674 0.682 18.279 7.055 1.00 0.00 H new ATOM 0 HB3 PHE A 674 0.105 18.626 8.673 1.00 0.00 H new ATOM 0 HD1 PHE A 674 -0.362 21.225 9.124 1.00 0.00 H new ATOM 0 HD2 PHE A 674 -0.324 19.380 5.285 1.00 0.00 H new ATOM 0 HE1 PHE A 674 -1.752 23.045 8.237 1.00 0.00 H new ATOM 0 HE2 PHE A 674 -1.715 21.198 4.395 1.00 0.00 H new ATOM 0 HZ PHE A 674 -2.431 23.036 5.871 1.00 0.00 H new ATOM 687 N VAL A 675 2.049 19.441 10.640 1.00 0.00 N ATOM 688 CA VAL A 675 2.003 20.003 11.984 1.00 0.00 C ATOM 689 C VAL A 675 3.405 20.280 12.520 1.00 0.00 C ATOM 690 O VAL A 675 3.565 20.941 13.546 1.00 0.00 O ATOM 691 CB VAL A 675 1.260 19.068 12.958 1.00 0.00 C ATOM 692 CG1 VAL A 675 1.149 19.703 14.336 1.00 0.00 C ATOM 693 CG2 VAL A 675 -0.116 18.716 12.412 1.00 0.00 C ATOM 0 H VAL A 675 2.161 18.428 10.608 1.00 0.00 H new ATOM 0 HA VAL A 675 1.459 20.945 11.913 1.00 0.00 H new ATOM 0 HB VAL A 675 1.835 18.147 13.057 1.00 0.00 H new ATOM 0 HG11 VAL A 675 0.621 19.026 15.007 1.00 0.00 H new ATOM 0 HG12 VAL A 675 2.147 19.898 14.728 1.00 0.00 H new ATOM 0 HG13 VAL A 675 0.599 20.641 14.261 1.00 0.00 H new ATOM 0 HG21 VAL A 675 -0.627 18.055 13.112 1.00 0.00 H new ATOM 0 HG22 VAL A 675 -0.700 19.627 12.281 1.00 0.00 H new ATOM 0 HG23 VAL A 675 -0.008 18.213 11.451 1.00 0.00 H new ATOM 703 N PHE A 676 4.418 19.777 11.821 1.00 0.00 N ATOM 704 CA PHE A 676 5.803 19.983 12.233 1.00 0.00 C ATOM 705 C PHE A 676 6.660 20.424 11.052 1.00 0.00 C ATOM 706 O PHE A 676 7.759 20.968 11.290 1.00 0.00 O ATOM 707 CB PHE A 676 6.381 18.704 12.845 1.00 0.00 C ATOM 708 CG PHE A 676 5.449 18.007 13.798 1.00 0.00 C ATOM 709 CD1 PHE A 676 4.292 17.398 13.339 1.00 0.00 C ATOM 710 CD2 PHE A 676 5.737 17.956 15.152 1.00 0.00 C ATOM 711 CE1 PHE A 676 3.439 16.751 14.213 1.00 0.00 C ATOM 712 CE2 PHE A 676 4.887 17.312 16.032 1.00 0.00 C ATOM 713 CZ PHE A 676 3.737 16.708 15.561 1.00 0.00 C ATOM 714 OXT PHE A 676 6.227 20.220 9.899 1.00 0.00 O ATOM 0 H PHE A 676 4.307 19.226 10.970 1.00 0.00 H new ATOM 0 HA PHE A 676 5.814 20.771 12.986 1.00 0.00 H new ATOM 0 HB2 PHE A 676 6.644 18.016 12.042 1.00 0.00 H new ATOM 0 HB3 PHE A 676 7.304 18.950 13.370 1.00 0.00 H new ATOM 0 HD1 PHE A 676 4.054 17.429 12.286 1.00 0.00 H new ATOM 0 HD2 PHE A 676 6.636 18.425 15.525 1.00 0.00 H new ATOM 0 HE1 PHE A 676 2.541 16.280 13.842 1.00 0.00 H new ATOM 0 HE2 PHE A 676 5.122 17.281 17.086 1.00 0.00 H new ATOM 0 HZ PHE A 676 3.072 16.203 16.246 1.00 0.00 H new