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+ -166:sc= -0.458 (180deg=-0.461) USER MOD Single : A 634 THR OG1 : rot 180:sc= -0.881 USER MOD Single : A 638 GLN : amide:sc= 0 K(o=0,f=-0.62) USER MOD Single : A 641 ASN : amide:sc= -0.903 K(o=-0.9,f=-3.7!) USER MOD Single : A 643 ASN : amide:sc= -1.98 K(o=-2,f=-7.8!) USER MOD Single : A 646 THR OG1 : rot -52:sc= 0.126 USER MOD Single : A 650 GLN : amide:sc= -0.0083 K(o=-0.0083,f=-0.66) 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 7.660 -17.989 6.008 1.00 0.00 N ATOM 2 CA GLY A 630 8.114 -18.252 4.615 1.00 0.00 C ATOM 3 C GLY A 630 9.387 -17.506 4.268 1.00 0.00 C ATOM 4 O GLY A 630 10.414 -17.676 4.924 1.00 0.00 O ATOM 0 HA2 GLY A 630 8.277 -19.322 4.486 1.00 0.00 H new ATOM 0 HA3 GLY A 630 7.326 -17.963 3.919 1.00 0.00 H new ATOM 10 N SER A 631 9.318 -16.675 3.233 1.00 0.00 N ATOM 11 CA SER A 631 10.471 -15.898 2.797 1.00 0.00 C ATOM 12 C SER A 631 10.265 -14.417 3.088 1.00 0.00 C ATOM 13 O SER A 631 11.169 -13.740 3.579 1.00 0.00 O ATOM 14 CB SER A 631 10.719 -16.108 1.302 1.00 0.00 C ATOM 15 OG SER A 631 11.573 -17.216 1.076 1.00 0.00 O ATOM 0 H SER A 631 8.474 -16.523 2.680 1.00 0.00 H new ATOM 0 HA SER A 631 11.343 -16.242 3.353 1.00 0.00 H new ATOM 0 HB2 SER A 631 9.769 -16.267 0.792 1.00 0.00 H new ATOM 0 HB3 SER A 631 11.164 -15.209 0.874 1.00 0.00 H new ATOM 0 HG SER A 631 11.714 -17.329 0.113 1.00 0.00 H new ATOM 21 N ASP A 632 9.069 -13.918 2.790 1.00 0.00 N ATOM 22 CA ASP A 632 8.751 -12.517 3.028 1.00 0.00 C ATOM 23 C ASP A 632 7.323 -12.356 3.552 1.00 0.00 C ATOM 24 O ASP A 632 7.061 -12.555 4.738 1.00 0.00 O ATOM 25 CB ASP A 632 8.963 -11.694 1.756 1.00 0.00 C ATOM 26 CG ASP A 632 8.678 -10.219 1.967 1.00 0.00 C ATOM 27 OD1 ASP A 632 8.694 -9.773 3.133 1.00 0.00 O ATOM 28 OD2 ASP A 632 8.440 -9.511 0.966 1.00 0.00 O ATOM 0 H ASP A 632 8.307 -14.462 2.385 1.00 0.00 H new ATOM 0 HA ASP A 632 9.429 -12.142 3.795 1.00 0.00 H new ATOM 0 HB2 ASP A 632 9.991 -11.817 1.414 1.00 0.00 H new ATOM 0 HB3 ASP A 632 8.316 -12.077 0.967 1.00 0.00 H new ATOM 33 N LYS A 633 6.408 -11.991 2.663 1.00 0.00 N ATOM 34 CA LYS A 633 5.008 -11.795 3.027 1.00 0.00 C ATOM 35 C LYS A 633 4.433 -13.031 3.713 1.00 0.00 C ATOM 36 O LYS A 633 3.741 -12.924 4.725 1.00 0.00 O ATOM 37 CB LYS A 633 4.182 -11.460 1.784 1.00 0.00 C ATOM 38 CG LYS A 633 4.386 -12.434 0.635 1.00 0.00 C ATOM 39 CD LYS A 633 4.318 -11.731 -0.711 1.00 0.00 C ATOM 40 CE LYS A 633 2.903 -11.279 -1.035 1.00 0.00 C ATOM 41 NZ LYS A 633 2.887 -10.155 -2.013 1.00 0.00 N ATOM 0 H LYS A 633 6.611 -11.823 1.678 1.00 0.00 H new ATOM 0 HA LYS A 633 4.960 -10.963 3.730 1.00 0.00 H new ATOM 0 HB2 LYS A 633 3.126 -11.445 2.053 1.00 0.00 H new ATOM 0 HB3 LYS A 633 4.439 -10.456 1.447 1.00 0.00 H new ATOM 0 HG2 LYS A 633 5.353 -12.926 0.741 1.00 0.00 H new ATOM 0 HG3 LYS A 633 3.625 -13.214 0.678 1.00 0.00 H new ATOM 0 HD2 LYS A 633 4.984 -10.868 -0.706 1.00 0.00 H new ATOM 0 HD3 LYS A 633 4.674 -12.403 -1.492 1.00 0.00 H new ATOM 0 HE2 LYS A 633 2.337 -12.119 -1.439 1.00 0.00 H new ATOM 0 HE3 LYS A 633 2.402 -10.969 -0.118 1.00 0.00 H new ATOM 0 HZ1 LYS A 633 1.942 -9.722 -2.029 1.00 0.00 H new ATOM 0 HZ2 LYS A 633 3.590 -9.441 -1.733 1.00 0.00 H new ATOM 0 HZ3 LYS A 633 3.118 -10.516 -2.961 1.00 0.00 H new ATOM 55 N THR A 634 4.722 -14.204 3.158 1.00 0.00 N ATOM 56 CA THR A 634 4.227 -15.457 3.728 1.00 0.00 C ATOM 57 C THR A 634 4.989 -16.659 3.204 1.00 0.00 C ATOM 58 O THR A 634 5.125 -17.679 3.880 1.00 0.00 O ATOM 59 CB THR A 634 2.730 -15.624 3.455 1.00 0.00 C ATOM 60 OG1 THR A 634 2.126 -14.374 3.169 1.00 0.00 O ATOM 61 CG2 THR A 634 1.977 -16.243 4.611 1.00 0.00 C ATOM 0 H THR A 634 5.292 -14.315 2.320 1.00 0.00 H new ATOM 0 HA THR A 634 4.389 -15.404 4.805 1.00 0.00 H new ATOM 0 HB THR A 634 2.668 -16.296 2.599 1.00 0.00 H new ATOM 0 HG1 THR A 634 1.170 -14.504 2.997 1.00 0.00 H new ATOM 0 HG21 THR A 634 0.922 -16.333 4.352 1.00 0.00 H new ATOM 0 HG22 THR A 634 2.384 -17.232 4.823 1.00 0.00 H new ATOM 0 HG23 THR A 634 2.081 -15.611 5.493 1.00 0.00 H new ATOM 69 N LEU A 635 5.487 -16.517 2.002 1.00 0.00 N ATOM 70 CA LEU A 635 6.259 -17.565 1.345 1.00 0.00 C ATOM 71 C LEU A 635 6.606 -17.168 -0.083 1.00 0.00 C ATOM 72 O LEU A 635 7.775 -17.181 -0.467 1.00 0.00 O ATOM 73 CB LEU A 635 5.503 -18.901 1.364 1.00 0.00 C ATOM 74 CG LEU A 635 6.012 -19.970 0.383 1.00 0.00 C ATOM 75 CD1 LEU A 635 5.517 -19.688 -1.030 1.00 0.00 C ATOM 76 CD2 LEU A 635 7.534 -20.054 0.410 1.00 0.00 C ATOM 0 H LEU A 635 5.373 -15.672 1.442 1.00 0.00 H new ATOM 0 HA LEU A 635 7.188 -17.693 1.901 1.00 0.00 H new ATOM 0 HB2 LEU A 635 5.550 -19.309 2.374 1.00 0.00 H new ATOM 0 HB3 LEU A 635 4.453 -18.706 1.147 1.00 0.00 H new ATOM 0 HG LEU A 635 5.612 -20.933 0.700 1.00 0.00 H new ATOM 0 HD11 LEU A 635 5.890 -20.457 -1.706 1.00 0.00 H new ATOM 0 HD12 LEU A 635 4.427 -19.692 -1.041 1.00 0.00 H new ATOM 0 HD13 LEU A 635 5.880 -18.713 -1.355 1.00 0.00 H new ATOM 0 HD21 LEU A 635 7.869 -20.817 -0.292 1.00 0.00 H new ATOM 0 HD22 LEU A 635 7.957 -19.090 0.127 1.00 0.00 H new ATOM 0 HD23 LEU A 635 7.866 -20.315 1.415 1.00 0.00 H new ATOM 88 N PRO A 636 5.604 -16.789 -0.890 1.00 0.00 N ATOM 89 CA PRO A 636 5.846 -16.373 -2.269 1.00 0.00 C ATOM 90 C PRO A 636 6.872 -15.252 -2.315 1.00 0.00 C ATOM 91 O PRO A 636 7.561 -15.059 -3.317 1.00 0.00 O ATOM 92 CB PRO A 636 4.481 -15.877 -2.751 1.00 0.00 C ATOM 93 CG PRO A 636 3.486 -16.502 -1.835 1.00 0.00 C ATOM 94 CD PRO A 636 4.183 -16.707 -0.520 1.00 0.00 C ATOM 0 HA PRO A 636 6.242 -17.177 -2.889 1.00 0.00 H new ATOM 0 HB2 PRO A 636 4.422 -14.789 -2.712 1.00 0.00 H new ATOM 0 HB3 PRO A 636 4.300 -16.169 -3.786 1.00 0.00 H new ATOM 0 HG2 PRO A 636 2.613 -15.860 -1.715 1.00 0.00 H new ATOM 0 HG3 PRO A 636 3.131 -17.451 -2.238 1.00 0.00 H new ATOM 0 HD2 PRO A 636 3.995 -15.882 0.166 1.00 0.00 H new ATOM 0 HD3 PRO A 636 3.845 -17.617 -0.025 1.00 0.00 H new ATOM 102 N ASP A 637 6.966 -14.532 -1.196 1.00 0.00 N ATOM 103 CA ASP A 637 7.904 -13.423 -1.034 1.00 0.00 C ATOM 104 C ASP A 637 8.222 -12.731 -2.356 1.00 0.00 C ATOM 105 O ASP A 637 9.381 -12.615 -2.753 1.00 0.00 O ATOM 106 CB ASP A 637 9.181 -13.922 -0.364 1.00 0.00 C ATOM 107 CG ASP A 637 10.029 -14.785 -1.281 1.00 0.00 C ATOM 108 OD1 ASP A 637 9.628 -15.936 -1.551 1.00 0.00 O ATOM 109 OD2 ASP A 637 11.092 -14.308 -1.729 1.00 0.00 O ATOM 0 H ASP A 637 6.389 -14.704 -0.372 1.00 0.00 H new ATOM 0 HA ASP A 637 7.428 -12.677 -0.398 1.00 0.00 H new ATOM 0 HB2 ASP A 637 9.769 -13.067 -0.031 1.00 0.00 H new ATOM 0 HB3 ASP A 637 8.919 -14.494 0.526 1.00 0.00 H new ATOM 114 N GLN A 638 7.174 -12.269 -3.017 1.00 0.00 N ATOM 115 CA GLN A 638 7.298 -11.573 -4.296 1.00 0.00 C ATOM 116 C GLN A 638 8.299 -12.263 -5.220 1.00 0.00 C ATOM 117 O GLN A 638 9.505 -12.033 -5.133 1.00 0.00 O ATOM 118 CB GLN A 638 7.704 -10.115 -4.071 1.00 0.00 C ATOM 119 CG GLN A 638 8.933 -9.943 -3.189 1.00 0.00 C ATOM 120 CD GLN A 638 9.379 -8.497 -3.091 1.00 0.00 C ATOM 121 OE1 GLN A 638 8.587 -7.576 -3.297 1.00 0.00 O ATOM 122 NE2 GLN A 638 10.652 -8.289 -2.776 1.00 0.00 N ATOM 0 H GLN A 638 6.213 -12.363 -2.687 1.00 0.00 H new ATOM 0 HA GLN A 638 6.323 -11.602 -4.783 1.00 0.00 H new ATOM 0 HB2 GLN A 638 7.895 -9.649 -5.037 1.00 0.00 H new ATOM 0 HB3 GLN A 638 6.868 -9.581 -3.619 1.00 0.00 H new ATOM 0 HG2 GLN A 638 8.715 -10.321 -2.190 1.00 0.00 H new ATOM 0 HG3 GLN A 638 9.749 -10.546 -3.587 1.00 0.00 H new ATOM 0 HE21 GLN A 638 11.273 -9.082 -2.614 1.00 0.00 H new ATOM 0 HE22 GLN A 638 11.009 -7.337 -2.696 1.00 0.00 H new ATOM 131 N GLY A 639 7.788 -13.107 -6.108 1.00 0.00 N ATOM 132 CA GLY A 639 8.648 -13.815 -7.037 1.00 0.00 C ATOM 133 C GLY A 639 7.867 -14.499 -8.141 1.00 0.00 C ATOM 134 O GLY A 639 8.278 -14.485 -9.301 1.00 0.00 O ATOM 0 H GLY A 639 6.794 -13.314 -6.201 1.00 0.00 H new ATOM 0 HA2 GLY A 639 9.357 -13.114 -7.478 1.00 0.00 H new ATOM 0 HA3 GLY A 639 9.231 -14.559 -6.494 1.00 0.00 H new ATOM 138 N ASP A 640 6.738 -15.098 -7.779 1.00 0.00 N ATOM 139 CA ASP A 640 5.896 -15.790 -8.746 1.00 0.00 C ATOM 140 C ASP A 640 4.582 -15.044 -8.959 1.00 0.00 C ATOM 141 O ASP A 640 3.997 -15.096 -10.041 1.00 0.00 O ATOM 142 CB ASP A 640 5.615 -17.219 -8.279 1.00 0.00 C ATOM 143 CG ASP A 640 5.220 -18.133 -9.422 1.00 0.00 C ATOM 144 OD1 ASP A 640 4.008 -18.241 -9.704 1.00 0.00 O ATOM 145 OD2 ASP A 640 6.123 -18.739 -10.036 1.00 0.00 O ATOM 0 H ASP A 640 6.385 -15.118 -6.822 1.00 0.00 H new ATOM 0 HA ASP A 640 6.430 -15.824 -9.695 1.00 0.00 H new ATOM 0 HB2 ASP A 640 6.502 -17.619 -7.787 1.00 0.00 H new ATOM 0 HB3 ASP A 640 4.818 -17.205 -7.536 1.00 0.00 H new ATOM 150 N ASN A 641 4.123 -14.350 -7.921 1.00 0.00 N ATOM 151 CA ASN A 641 2.878 -13.595 -8.000 1.00 0.00 C ATOM 152 C ASN A 641 2.783 -12.574 -6.869 1.00 0.00 C ATOM 153 O ASN A 641 2.250 -12.867 -5.799 1.00 0.00 O ATOM 154 CB ASN A 641 1.679 -14.545 -7.948 1.00 0.00 C ATOM 155 CG ASN A 641 0.615 -14.192 -8.970 1.00 0.00 C ATOM 156 OD1 ASN A 641 -0.453 -13.688 -8.622 1.00 0.00 O ATOM 157 ND2 ASN A 641 0.903 -14.456 -10.239 1.00 0.00 N ATOM 0 H ASN A 641 4.594 -14.295 -7.018 1.00 0.00 H new ATOM 0 HA ASN A 641 2.869 -13.058 -8.948 1.00 0.00 H new ATOM 0 HB2 ASN A 641 2.020 -15.566 -8.121 1.00 0.00 H new ATOM 0 HB3 ASN A 641 1.242 -14.520 -6.950 1.00 0.00 H new ATOM 0 HD21 ASN A 641 0.226 -14.240 -10.971 1.00 0.00 H new ATOM 0 HD22 ASN A 641 1.801 -14.874 -10.482 1.00 0.00 H new ATOM 164 N ASP A 642 3.302 -11.375 -7.115 1.00 0.00 N ATOM 165 CA ASP A 642 3.275 -10.308 -6.120 1.00 0.00 C ATOM 166 C ASP A 642 2.187 -9.287 -6.444 1.00 0.00 C ATOM 167 O ASP A 642 1.645 -8.639 -5.550 1.00 0.00 O ATOM 168 CB ASP A 642 4.635 -9.612 -6.054 1.00 0.00 C ATOM 169 CG ASP A 642 4.989 -8.906 -7.350 1.00 0.00 C ATOM 170 OD1 ASP A 642 5.978 -9.311 -7.996 1.00 0.00 O ATOM 171 OD2 ASP A 642 4.276 -7.948 -7.717 1.00 0.00 O ATOM 0 H ASP A 642 3.747 -11.118 -7.996 1.00 0.00 H new ATOM 0 HA ASP A 642 3.053 -10.755 -5.151 1.00 0.00 H new ATOM 0 HB2 ASP A 642 4.630 -8.888 -5.239 1.00 0.00 H new ATOM 0 HB3 ASP A 642 5.405 -10.348 -5.822 1.00 0.00 H new ATOM 176 N ASN A 643 1.878 -9.149 -7.727 1.00 0.00 N ATOM 177 CA ASN A 643 0.862 -8.204 -8.177 1.00 0.00 C ATOM 178 C ASN A 643 -0.526 -8.566 -7.656 1.00 0.00 C ATOM 179 O ASN A 643 -1.395 -7.703 -7.540 1.00 0.00 O ATOM 180 CB ASN A 643 0.840 -8.149 -9.703 1.00 0.00 C ATOM 181 CG ASN A 643 0.506 -9.490 -10.326 1.00 0.00 C ATOM 182 OD1 ASN A 643 0.460 -10.511 -9.641 1.00 0.00 O ATOM 183 ND2 ASN A 643 0.271 -9.492 -11.633 1.00 0.00 N ATOM 0 H ASN A 643 2.318 -9.681 -8.478 1.00 0.00 H new ATOM 0 HA ASN A 643 1.124 -7.226 -7.774 1.00 0.00 H new ATOM 0 HB2 ASN A 643 0.108 -7.409 -10.026 1.00 0.00 H new ATOM 0 HB3 ASN A 643 1.812 -7.815 -10.066 1.00 0.00 H new ATOM 0 HD21 ASN A 643 0.041 -10.365 -12.109 1.00 0.00 H new ATOM 0 HD22 ASN A 643 0.320 -8.621 -12.161 1.00 0.00 H new ATOM 190 N TRP A 644 -0.739 -9.843 -7.351 1.00 0.00 N ATOM 191 CA TRP A 644 -2.034 -10.302 -6.852 1.00 0.00 C ATOM 192 C TRP A 644 -2.538 -9.408 -5.719 1.00 0.00 C ATOM 193 O TRP A 644 -3.743 -9.223 -5.553 1.00 0.00 O ATOM 194 CB TRP A 644 -1.940 -11.753 -6.370 1.00 0.00 C ATOM 195 CG TRP A 644 -1.124 -11.913 -5.125 1.00 0.00 C ATOM 196 CD1 TRP A 644 0.120 -11.407 -4.898 1.00 0.00 C ATOM 197 CD2 TRP A 644 -1.494 -12.623 -3.938 1.00 0.00 C ATOM 198 NE1 TRP A 644 0.550 -11.756 -3.640 1.00 0.00 N ATOM 199 CE2 TRP A 644 -0.424 -12.504 -3.031 1.00 0.00 C ATOM 200 CE3 TRP A 644 -2.627 -13.346 -3.554 1.00 0.00 C ATOM 201 CZ2 TRP A 644 -0.454 -13.083 -1.765 1.00 0.00 C ATOM 202 CZ3 TRP A 644 -2.655 -13.920 -2.297 1.00 0.00 C ATOM 203 CH2 TRP A 644 -1.575 -13.785 -1.415 1.00 0.00 C ATOM 0 H TRP A 644 -0.036 -10.576 -7.440 1.00 0.00 H new ATOM 0 HA TRP A 644 -2.746 -10.246 -7.676 1.00 0.00 H new ATOM 0 HB2 TRP A 644 -2.945 -12.134 -6.189 1.00 0.00 H new ATOM 0 HB3 TRP A 644 -1.506 -12.364 -7.161 1.00 0.00 H new ATOM 0 HD1 TRP A 644 0.686 -10.817 -5.604 1.00 0.00 H new ATOM 0 HE1 TRP A 644 1.447 -11.500 -3.227 1.00 0.00 H new ATOM 0 HE3 TRP A 644 -3.465 -13.454 -4.227 1.00 0.00 H new ATOM 0 HZ2 TRP A 644 0.378 -12.982 -1.084 1.00 0.00 H new ATOM 0 HZ3 TRP A 644 -3.524 -14.482 -1.989 1.00 0.00 H new ATOM 0 HH2 TRP A 644 -1.628 -14.244 -0.439 1.00 0.00 H new ATOM 214 N TRP A 645 -1.607 -8.864 -4.940 1.00 0.00 N ATOM 215 CA TRP A 645 -1.962 -7.997 -3.821 1.00 0.00 C ATOM 216 C TRP A 645 -1.163 -6.691 -3.832 1.00 0.00 C ATOM 217 O TRP A 645 -1.501 -5.751 -3.113 1.00 0.00 O ATOM 218 CB TRP A 645 -1.738 -8.730 -2.497 1.00 0.00 C ATOM 219 CG TRP A 645 -2.458 -8.104 -1.342 1.00 0.00 C ATOM 220 CD1 TRP A 645 -3.807 -7.940 -1.209 1.00 0.00 C ATOM 221 CD2 TRP A 645 -1.868 -7.559 -0.156 1.00 0.00 C ATOM 222 NE1 TRP A 645 -4.092 -7.327 -0.013 1.00 0.00 N ATOM 223 CE2 TRP A 645 -2.918 -7.083 0.651 1.00 0.00 C ATOM 224 CE3 TRP A 645 -0.554 -7.428 0.302 1.00 0.00 C ATOM 225 CZ2 TRP A 645 -2.694 -6.486 1.890 1.00 0.00 C ATOM 226 CZ3 TRP A 645 -0.333 -6.835 1.531 1.00 0.00 C ATOM 227 CH2 TRP A 645 -1.398 -6.371 2.313 1.00 0.00 C ATOM 0 H TRP A 645 -0.605 -9.008 -5.062 1.00 0.00 H new ATOM 0 HA TRP A 645 -3.017 -7.742 -3.927 1.00 0.00 H new ATOM 0 HB2 TRP A 645 -2.066 -9.764 -2.603 1.00 0.00 H new ATOM 0 HB3 TRP A 645 -0.670 -8.755 -2.280 1.00 0.00 H new ATOM 0 HD1 TRP A 645 -4.543 -8.247 -1.938 1.00 0.00 H new ATOM 0 HE1 TRP A 645 -5.025 -7.092 0.326 1.00 0.00 H new ATOM 0 HE3 TRP A 645 0.274 -7.784 -0.294 1.00 0.00 H new ATOM 0 HZ2 TRP A 645 -3.514 -6.127 2.495 1.00 0.00 H new ATOM 0 HZ3 TRP A 645 0.678 -6.728 1.894 1.00 0.00 H new ATOM 0 HH2 TRP A 645 -1.192 -5.913 3.269 1.00 0.00 H new ATOM 238 N THR A 646 -0.106 -6.630 -4.641 1.00 0.00 N ATOM 239 CA THR A 646 0.717 -5.427 -4.717 1.00 0.00 C ATOM 240 C THR A 646 0.981 -5.026 -6.167 1.00 0.00 C ATOM 241 O THR A 646 2.052 -4.516 -6.495 1.00 0.00 O ATOM 242 CB THR A 646 2.041 -5.637 -3.969 1.00 0.00 C ATOM 243 OG1 THR A 646 2.652 -4.394 -3.676 1.00 0.00 O ATOM 244 CG2 THR A 646 3.052 -6.476 -4.727 1.00 0.00 C ATOM 0 H THR A 646 0.197 -7.392 -5.247 1.00 0.00 H new ATOM 0 HA THR A 646 0.169 -4.615 -4.240 1.00 0.00 H new ATOM 0 HB THR A 646 1.767 -6.174 -3.061 1.00 0.00 H new ATOM 0 HG1 THR A 646 2.716 -3.860 -4.495 1.00 0.00 H new ATOM 0 HG21 THR A 646 3.960 -6.578 -4.132 1.00 0.00 H new ATOM 0 HG22 THR A 646 2.633 -7.463 -4.921 1.00 0.00 H new ATOM 0 HG23 THR A 646 3.291 -5.991 -5.673 1.00 0.00 H new ATOM 252 N GLY A 647 -0.003 -5.259 -7.030 1.00 0.00 N ATOM 253 CA GLY A 647 0.143 -4.914 -8.432 1.00 0.00 C ATOM 254 C GLY A 647 -1.159 -4.449 -9.052 1.00 0.00 C ATOM 255 O GLY A 647 -1.526 -3.280 -8.937 1.00 0.00 O ATOM 0 H GLY A 647 -0.899 -5.680 -6.783 1.00 0.00 H new ATOM 0 HA2 GLY A 647 0.892 -4.128 -8.534 1.00 0.00 H new ATOM 0 HA3 GLY A 647 0.514 -5.780 -8.980 1.00 0.00 H new ATOM 259 N TRP A 648 -1.860 -5.367 -9.709 1.00 0.00 N ATOM 260 CA TRP A 648 -3.130 -5.045 -10.348 1.00 0.00 C ATOM 261 C TRP A 648 -4.221 -4.827 -9.304 1.00 0.00 C ATOM 262 O TRP A 648 -5.154 -4.054 -9.519 1.00 0.00 O ATOM 263 CB TRP A 648 -3.540 -6.162 -11.309 1.00 0.00 C ATOM 264 CG TRP A 648 -3.605 -7.510 -10.659 1.00 0.00 C ATOM 265 CD1 TRP A 648 -2.584 -8.408 -10.531 1.00 0.00 C ATOM 266 CD2 TRP A 648 -4.751 -8.114 -10.050 1.00 0.00 C ATOM 267 NE1 TRP A 648 -3.026 -9.534 -9.879 1.00 0.00 N ATOM 268 CE2 TRP A 648 -4.353 -9.378 -9.573 1.00 0.00 C ATOM 269 CE3 TRP A 648 -6.075 -7.709 -9.861 1.00 0.00 C ATOM 270 CZ2 TRP A 648 -5.232 -10.238 -8.919 1.00 0.00 C ATOM 271 CZ3 TRP A 648 -6.947 -8.564 -9.212 1.00 0.00 C ATOM 272 CH2 TRP A 648 -6.522 -9.815 -8.748 1.00 0.00 C ATOM 0 H TRP A 648 -1.570 -6.339 -9.813 1.00 0.00 H new ATOM 0 HA TRP A 648 -3.002 -4.122 -10.913 1.00 0.00 H new ATOM 0 HB2 TRP A 648 -4.515 -5.925 -11.736 1.00 0.00 H new ATOM 0 HB3 TRP A 648 -2.831 -6.199 -12.136 1.00 0.00 H new ATOM 0 HD1 TRP A 648 -1.577 -8.256 -10.890 1.00 0.00 H new ATOM 0 HE1 TRP A 648 -2.459 -10.353 -9.659 1.00 0.00 H new ATOM 0 HE3 TRP A 648 -6.411 -6.746 -10.215 1.00 0.00 H new ATOM 0 HZ2 TRP A 648 -4.907 -11.203 -8.560 1.00 0.00 H new ATOM 0 HZ3 TRP A 648 -7.973 -8.262 -9.061 1.00 0.00 H new ATOM 0 HH2 TRP A 648 -7.227 -10.460 -8.245 1.00 0.00 H new ATOM 283 N ARG A 649 -4.091 -5.506 -8.168 1.00 0.00 N ATOM 284 CA ARG A 649 -5.054 -5.379 -7.085 1.00 0.00 C ATOM 285 C ARG A 649 -4.691 -4.203 -6.187 1.00 0.00 C ATOM 286 O ARG A 649 -5.493 -3.765 -5.362 1.00 0.00 O ATOM 287 CB ARG A 649 -5.102 -6.671 -6.265 1.00 0.00 C ATOM 288 CG ARG A 649 -6.210 -6.692 -5.224 1.00 0.00 C ATOM 289 CD ARG A 649 -6.011 -7.819 -4.223 1.00 0.00 C ATOM 290 NE ARG A 649 -6.696 -9.042 -4.633 1.00 0.00 N ATOM 291 CZ ARG A 649 -8.017 -9.204 -4.583 1.00 0.00 C ATOM 292 NH1 ARG A 649 -8.796 -8.225 -4.141 1.00 0.00 N ATOM 293 NH2 ARG A 649 -8.559 -10.349 -4.976 1.00 0.00 N ATOM 0 H ARG A 649 -3.325 -6.151 -7.976 1.00 0.00 H new ATOM 0 HA ARG A 649 -6.039 -5.198 -7.516 1.00 0.00 H new ATOM 0 HB2 ARG A 649 -5.235 -7.516 -6.941 1.00 0.00 H new ATOM 0 HB3 ARG A 649 -4.143 -6.810 -5.765 1.00 0.00 H new ATOM 0 HG2 ARG A 649 -6.236 -5.737 -4.699 1.00 0.00 H new ATOM 0 HG3 ARG A 649 -7.174 -6.809 -5.719 1.00 0.00 H new ATOM 0 HD2 ARG A 649 -4.946 -8.020 -4.111 1.00 0.00 H new ATOM 0 HD3 ARG A 649 -6.381 -7.506 -3.247 1.00 0.00 H new ATOM 0 HE ARG A 649 -6.130 -9.817 -4.978 1.00 0.00 H new ATOM 0 HH11 ARG A 649 -8.384 -7.343 -3.837 1.00 0.00 H new ATOM 0 HH12 ARG A 649 -9.807 -8.355 -4.105 1.00 0.00 H new ATOM 0 HH21 ARG A 649 -7.964 -11.105 -5.316 1.00 0.00 H new ATOM 0 HH22 ARG A 649 -9.571 -10.474 -4.938 1.00 0.00 H new ATOM 307 N GLN A 650 -3.470 -3.700 -6.349 1.00 0.00 N ATOM 308 CA GLN A 650 -2.996 -2.583 -5.551 1.00 0.00 C ATOM 309 C GLN A 650 -3.742 -1.296 -5.896 1.00 0.00 C ATOM 310 O GLN A 650 -3.649 -0.305 -5.172 1.00 0.00 O ATOM 311 CB GLN A 650 -1.493 -2.386 -5.753 1.00 0.00 C ATOM 312 CG GLN A 650 -0.856 -1.469 -4.723 1.00 0.00 C ATOM 313 CD GLN A 650 0.460 -0.885 -5.196 1.00 0.00 C ATOM 314 OE1 GLN A 650 0.559 -0.364 -6.307 1.00 0.00 O ATOM 315 NE2 GLN A 650 1.482 -0.970 -4.352 1.00 0.00 N ATOM 0 H GLN A 650 -2.794 -4.051 -7.027 1.00 0.00 H new ATOM 0 HA GLN A 650 -3.190 -2.817 -4.504 1.00 0.00 H new ATOM 0 HB2 GLN A 650 -1.000 -3.357 -5.717 1.00 0.00 H new ATOM 0 HB3 GLN A 650 -1.319 -1.977 -6.748 1.00 0.00 H new ATOM 0 HG2 GLN A 650 -1.546 -0.658 -4.488 1.00 0.00 H new ATOM 0 HG3 GLN A 650 -0.692 -2.025 -3.800 1.00 0.00 H new ATOM 0 HE21 GLN A 650 1.356 -1.410 -3.441 1.00 0.00 H new ATOM 0 HE22 GLN A 650 2.393 -0.595 -4.615 1.00 0.00 H new ATOM 324 N TRP A 651 -4.480 -1.313 -7.003 1.00 0.00 N ATOM 325 CA TRP A 651 -5.235 -0.143 -7.430 1.00 0.00 C ATOM 326 C TRP A 651 -6.313 -0.525 -8.442 1.00 0.00 C ATOM 327 O TRP A 651 -6.475 0.135 -9.468 1.00 0.00 O ATOM 328 CB TRP A 651 -4.298 0.905 -8.035 1.00 0.00 C ATOM 329 CG TRP A 651 -3.369 0.350 -9.070 1.00 0.00 C ATOM 330 CD1 TRP A 651 -2.187 -0.292 -8.845 1.00 0.00 C ATOM 331 CD2 TRP A 651 -3.542 0.388 -10.491 1.00 0.00 C ATOM 332 NE1 TRP A 651 -1.613 -0.657 -10.038 1.00 0.00 N ATOM 333 CE2 TRP A 651 -2.426 -0.251 -11.064 1.00 0.00 C ATOM 334 CE3 TRP A 651 -4.532 0.900 -11.336 1.00 0.00 C ATOM 335 CZ2 TRP A 651 -2.273 -0.391 -12.441 1.00 0.00 C ATOM 336 CZ3 TRP A 651 -4.379 0.759 -12.703 1.00 0.00 C ATOM 337 CH2 TRP A 651 -3.258 0.118 -13.243 1.00 0.00 C ATOM 0 H TRP A 651 -4.570 -2.122 -7.617 1.00 0.00 H new ATOM 0 HA TRP A 651 -5.723 0.280 -6.552 1.00 0.00 H new ATOM 0 HB2 TRP A 651 -4.895 1.699 -8.483 1.00 0.00 H new ATOM 0 HB3 TRP A 651 -3.710 1.359 -7.237 1.00 0.00 H new ATOM 0 HD1 TRP A 651 -1.764 -0.485 -7.870 1.00 0.00 H new ATOM 0 HE1 TRP A 651 -0.726 -1.150 -10.143 1.00 0.00 H new ATOM 0 HE3 TRP A 651 -5.400 1.396 -10.928 1.00 0.00 H new ATOM 0 HZ2 TRP A 651 -1.408 -0.883 -12.861 1.00 0.00 H new ATOM 0 HZ3 TRP A 651 -5.137 1.150 -13.365 1.00 0.00 H new ATOM 0 HH2 TRP A 651 -3.169 0.023 -14.315 1.00 0.00 H new ATOM 348 N ILE A 652 -7.047 -1.596 -8.150 1.00 0.00 N ATOM 349 CA ILE A 652 -8.103 -2.056 -9.046 1.00 0.00 C ATOM 350 C ILE A 652 -9.438 -1.345 -8.787 1.00 0.00 C ATOM 351 O ILE A 652 -10.209 -1.122 -9.720 1.00 0.00 O ATOM 352 CB ILE A 652 -8.296 -3.593 -8.968 1.00 0.00 C ATOM 353 CG1 ILE A 652 -9.107 -4.090 -10.171 1.00 0.00 C ATOM 354 CG2 ILE A 652 -8.956 -4.012 -7.659 1.00 0.00 C ATOM 355 CD1 ILE A 652 -10.590 -3.794 -10.082 1.00 0.00 C ATOM 0 H ILE A 652 -6.931 -2.157 -7.306 1.00 0.00 H new ATOM 0 HA ILE A 652 -7.776 -1.799 -10.053 1.00 0.00 H new ATOM 0 HB ILE A 652 -7.309 -4.055 -8.996 1.00 0.00 H new ATOM 0 HG12 ILE A 652 -8.710 -3.633 -11.077 1.00 0.00 H new ATOM 0 HG13 ILE A 652 -8.968 -5.167 -10.270 1.00 0.00 H new ATOM 0 HG21 ILE A 652 -9.074 -5.095 -7.642 1.00 0.00 H new ATOM 0 HG22 ILE A 652 -8.332 -3.702 -6.821 1.00 0.00 H new ATOM 0 HG23 ILE A 652 -9.935 -3.539 -7.577 1.00 0.00 H new ATOM 0 HD11 ILE A 652 -11.092 -4.177 -10.971 1.00 0.00 H new ATOM 0 HD12 ILE A 652 -11.004 -4.274 -9.196 1.00 0.00 H new ATOM 0 HD13 ILE A 652 -10.743 -2.717 -10.016 1.00 0.00 H new ATOM 367 N PRO A 653 -9.743 -0.975 -7.524 1.00 0.00 N ATOM 368 CA PRO A 653 -10.989 -0.298 -7.185 1.00 0.00 C ATOM 369 C PRO A 653 -10.854 1.222 -7.182 1.00 0.00 C ATOM 370 O PRO A 653 -11.835 1.938 -6.983 1.00 0.00 O ATOM 371 CB PRO A 653 -11.244 -0.800 -5.772 1.00 0.00 C ATOM 372 CG PRO A 653 -9.882 -0.947 -5.176 1.00 0.00 C ATOM 373 CD PRO A 653 -8.918 -1.181 -6.320 1.00 0.00 C ATOM 0 HA PRO A 653 -11.784 -0.505 -7.901 1.00 0.00 H new ATOM 0 HB2 PRO A 653 -11.852 -0.096 -5.204 1.00 0.00 H new ATOM 0 HB3 PRO A 653 -11.779 -1.750 -5.779 1.00 0.00 H new ATOM 0 HG2 PRO A 653 -9.607 -0.052 -4.618 1.00 0.00 H new ATOM 0 HG3 PRO A 653 -9.857 -1.781 -4.474 1.00 0.00 H new ATOM 0 HD2 PRO A 653 -8.080 -0.485 -6.286 1.00 0.00 H new ATOM 0 HD3 PRO A 653 -8.498 -2.187 -6.290 1.00 0.00 H new ATOM 381 N ALA A 654 -9.634 1.710 -7.389 1.00 0.00 N ATOM 382 CA ALA A 654 -9.372 3.144 -7.393 1.00 0.00 C ATOM 383 C ALA A 654 -9.391 3.696 -5.973 1.00 0.00 C ATOM 384 O ALA A 654 -10.435 4.105 -5.466 1.00 0.00 O ATOM 385 CB ALA A 654 -10.384 3.876 -8.264 1.00 0.00 C ATOM 0 H ALA A 654 -8.811 1.131 -7.556 1.00 0.00 H new ATOM 0 HA ALA A 654 -8.380 3.307 -7.813 1.00 0.00 H new ATOM 0 HB1 ALA A 654 -10.169 4.945 -8.252 1.00 0.00 H new ATOM 0 HB2 ALA A 654 -10.320 3.504 -9.287 1.00 0.00 H new ATOM 0 HB3 ALA A 654 -11.389 3.704 -7.878 1.00 0.00 H new ATOM 391 N GLY A 655 -8.226 3.695 -5.336 1.00 0.00 N ATOM 392 CA GLY A 655 -8.118 4.188 -3.975 1.00 0.00 C ATOM 393 C GLY A 655 -7.999 3.067 -2.961 1.00 0.00 C ATOM 394 O GLY A 655 -8.673 3.076 -1.932 1.00 0.00 O ATOM 0 H GLY A 655 -7.351 3.360 -5.739 1.00 0.00 H new ATOM 0 HA2 GLY A 655 -7.248 4.840 -3.896 1.00 0.00 H new ATOM 0 HA3 GLY A 655 -8.993 4.795 -3.741 1.00 0.00 H new ATOM 398 N ILE A 656 -7.135 2.099 -3.256 1.00 0.00 N ATOM 399 CA ILE A 656 -6.921 0.960 -2.367 1.00 0.00 C ATOM 400 C ILE A 656 -5.505 0.947 -1.790 1.00 0.00 C ATOM 401 O ILE A 656 -5.309 0.625 -0.619 1.00 0.00 O ATOM 402 CB ILE A 656 -7.173 -0.363 -3.102 1.00 0.00 C ATOM 403 CG1 ILE A 656 -7.068 -1.549 -2.141 1.00 0.00 C ATOM 404 CG2 ILE A 656 -6.193 -0.512 -4.248 1.00 0.00 C ATOM 405 CD1 ILE A 656 -8.145 -1.563 -1.079 1.00 0.00 C ATOM 0 H ILE A 656 -6.571 2.081 -4.105 1.00 0.00 H new ATOM 0 HA ILE A 656 -7.631 1.065 -1.547 1.00 0.00 H new ATOM 0 HB ILE A 656 -8.185 -0.350 -3.506 1.00 0.00 H new ATOM 0 HG12 ILE A 656 -7.121 -2.475 -2.713 1.00 0.00 H new ATOM 0 HG13 ILE A 656 -6.092 -1.529 -1.657 1.00 0.00 H new ATOM 0 HG21 ILE A 656 -6.378 -1.454 -4.765 1.00 0.00 H new ATOM 0 HG22 ILE A 656 -6.320 0.316 -4.945 1.00 0.00 H new ATOM 0 HG23 ILE A 656 -5.175 -0.506 -3.859 1.00 0.00 H new ATOM 0 HD11 ILE A 656 -8.009 -2.431 -0.434 1.00 0.00 H new ATOM 0 HD12 ILE A 656 -8.079 -0.653 -0.482 1.00 0.00 H new ATOM 0 HD13 ILE A 656 -9.124 -1.615 -1.555 1.00 0.00 H new ATOM 417 N GLY A 657 -4.521 1.296 -2.617 1.00 0.00 N ATOM 418 CA GLY A 657 -3.143 1.313 -2.164 1.00 0.00 C ATOM 419 C GLY A 657 -2.448 2.606 -2.523 1.00 0.00 C ATOM 420 O GLY A 657 -1.973 3.330 -1.648 1.00 0.00 O ATOM 0 H GLY A 657 -4.655 1.567 -3.591 1.00 0.00 H new ATOM 0 HA2 GLY A 657 -3.114 1.173 -1.083 1.00 0.00 H new ATOM 0 HA3 GLY A 657 -2.604 0.476 -2.608 1.00 0.00 H new ATOM 424 N VAL A 658 -2.403 2.903 -3.815 1.00 0.00 N ATOM 425 CA VAL A 658 -1.778 4.125 -4.293 1.00 0.00 C ATOM 426 C VAL A 658 -2.515 5.338 -3.739 1.00 0.00 C ATOM 427 O VAL A 658 -1.904 6.335 -3.354 1.00 0.00 O ATOM 428 CB VAL A 658 -1.761 4.171 -5.835 1.00 0.00 C ATOM 429 CG1 VAL A 658 -3.123 4.562 -6.393 1.00 0.00 C ATOM 430 CG2 VAL A 658 -0.677 5.117 -6.330 1.00 0.00 C ATOM 0 H VAL A 658 -2.793 2.313 -4.550 1.00 0.00 H new ATOM 0 HA VAL A 658 -0.746 4.142 -3.942 1.00 0.00 H new ATOM 0 HB VAL A 658 -1.533 3.169 -6.198 1.00 0.00 H new ATOM 0 HG11 VAL A 658 -3.077 4.585 -7.482 1.00 0.00 H new ATOM 0 HG12 VAL A 658 -3.869 3.833 -6.077 1.00 0.00 H new ATOM 0 HG13 VAL A 658 -3.399 5.548 -6.020 1.00 0.00 H new ATOM 0 HG21 VAL A 658 -0.681 5.136 -7.420 1.00 0.00 H new ATOM 0 HG22 VAL A 658 -0.868 6.120 -5.949 1.00 0.00 H new ATOM 0 HG23 VAL A 658 0.295 4.773 -5.976 1.00 0.00 H new ATOM 440 N THR A 659 -3.835 5.226 -3.687 1.00 0.00 N ATOM 441 CA THR A 659 -4.681 6.287 -3.160 1.00 0.00 C ATOM 442 C THR A 659 -5.466 5.782 -1.948 1.00 0.00 C ATOM 443 O THR A 659 -5.961 6.571 -1.146 1.00 0.00 O ATOM 444 CB THR A 659 -5.633 6.804 -4.246 1.00 0.00 C ATOM 445 OG1 THR A 659 -4.937 7.617 -5.174 1.00 0.00 O ATOM 446 CG2 THR A 659 -6.788 7.622 -3.702 1.00 0.00 C ATOM 0 H THR A 659 -4.346 4.403 -4.006 1.00 0.00 H new ATOM 0 HA THR A 659 -4.047 7.115 -2.842 1.00 0.00 H new ATOM 0 HB THR A 659 -6.037 5.909 -4.720 1.00 0.00 H new ATOM 0 HG1 THR A 659 -5.559 7.936 -5.860 1.00 0.00 H new ATOM 0 HG21 THR A 659 -7.419 7.954 -4.527 1.00 0.00 H new ATOM 0 HG22 THR A 659 -7.377 7.011 -3.018 1.00 0.00 H new ATOM 0 HG23 THR A 659 -6.400 8.490 -3.170 1.00 0.00 H new ATOM 454 N GLY A 660 -5.577 4.460 -1.819 1.00 0.00 N ATOM 455 CA GLY A 660 -6.295 3.881 -0.702 1.00 0.00 C ATOM 456 C GLY A 660 -5.448 3.792 0.556 1.00 0.00 C ATOM 457 O GLY A 660 -5.853 4.258 1.621 1.00 0.00 O ATOM 0 H GLY A 660 -5.181 3.782 -2.471 1.00 0.00 H new ATOM 0 HA2 GLY A 660 -7.182 4.480 -0.496 1.00 0.00 H new ATOM 0 HA3 GLY A 660 -6.640 2.883 -0.975 1.00 0.00 H new ATOM 461 N VAL A 661 -4.270 3.188 0.428 1.00 0.00 N ATOM 462 CA VAL A 661 -3.354 3.031 1.554 1.00 0.00 C ATOM 463 C VAL A 661 -2.536 4.296 1.771 1.00 0.00 C ATOM 464 O VAL A 661 -2.616 4.931 2.821 1.00 0.00 O ATOM 465 CB VAL A 661 -2.402 1.832 1.345 1.00 0.00 C ATOM 466 CG1 VAL A 661 -1.331 1.791 2.427 1.00 0.00 C ATOM 467 CG2 VAL A 661 -3.186 0.527 1.317 1.00 0.00 C ATOM 0 H VAL A 661 -3.926 2.797 -0.449 1.00 0.00 H new ATOM 0 HA VAL A 661 -3.963 2.843 2.438 1.00 0.00 H new ATOM 0 HB VAL A 661 -1.905 1.958 0.383 1.00 0.00 H new ATOM 0 HG11 VAL A 661 -0.674 0.938 2.257 1.00 0.00 H new ATOM 0 HG12 VAL A 661 -0.747 2.711 2.396 1.00 0.00 H new ATOM 0 HG13 VAL A 661 -1.804 1.695 3.404 1.00 0.00 H new ATOM 0 HG21 VAL A 661 -2.500 -0.307 1.169 1.00 0.00 H new ATOM 0 HG22 VAL A 661 -3.714 0.399 2.262 1.00 0.00 H new ATOM 0 HG23 VAL A 661 -3.907 0.553 0.500 1.00 0.00 H new ATOM 477 N VAL A 662 -1.744 4.646 0.762 1.00 0.00 N ATOM 478 CA VAL A 662 -0.892 5.829 0.808 1.00 0.00 C ATOM 479 C VAL A 662 -1.619 7.024 1.416 1.00 0.00 C ATOM 480 O VAL A 662 -1.004 7.887 2.041 1.00 0.00 O ATOM 481 CB VAL A 662 -0.403 6.190 -0.608 1.00 0.00 C ATOM 482 CG1 VAL A 662 0.144 7.613 -0.659 1.00 0.00 C ATOM 483 CG2 VAL A 662 0.645 5.193 -1.077 1.00 0.00 C ATOM 0 H VAL A 662 -1.675 4.119 -0.108 1.00 0.00 H new ATOM 0 HA VAL A 662 -0.038 5.591 1.442 1.00 0.00 H new ATOM 0 HB VAL A 662 -1.257 6.140 -1.283 1.00 0.00 H new ATOM 0 HG11 VAL A 662 0.481 7.837 -1.671 1.00 0.00 H new ATOM 0 HG12 VAL A 662 -0.640 8.315 -0.374 1.00 0.00 H new ATOM 0 HG13 VAL A 662 0.982 7.705 0.031 1.00 0.00 H new ATOM 0 HG21 VAL A 662 0.980 5.462 -2.079 1.00 0.00 H new ATOM 0 HG22 VAL A 662 1.494 5.209 -0.394 1.00 0.00 H new ATOM 0 HG23 VAL A 662 0.213 4.192 -1.095 1.00 0.00 H new ATOM 493 N ILE A 663 -2.924 7.070 1.219 1.00 0.00 N ATOM 494 CA ILE A 663 -3.732 8.159 1.737 1.00 0.00 C ATOM 495 C ILE A 663 -3.972 8.004 3.236 1.00 0.00 C ATOM 496 O ILE A 663 -4.018 8.989 3.971 1.00 0.00 O ATOM 497 CB ILE A 663 -5.069 8.241 0.974 1.00 0.00 C ATOM 498 CG1 ILE A 663 -5.563 9.687 0.917 1.00 0.00 C ATOM 499 CG2 ILE A 663 -6.124 7.332 1.592 1.00 0.00 C ATOM 500 CD1 ILE A 663 -4.724 10.578 0.028 1.00 0.00 C ATOM 0 H ILE A 663 -3.448 6.364 0.703 1.00 0.00 H new ATOM 0 HA ILE A 663 -3.186 9.090 1.585 1.00 0.00 H new ATOM 0 HB ILE A 663 -4.894 7.892 -0.044 1.00 0.00 H new ATOM 0 HG12 ILE A 663 -6.593 9.697 0.559 1.00 0.00 H new ATOM 0 HG13 ILE A 663 -5.572 10.099 1.926 1.00 0.00 H new ATOM 0 HG21 ILE A 663 -7.053 7.416 1.028 1.00 0.00 H new ATOM 0 HG22 ILE A 663 -5.776 6.300 1.565 1.00 0.00 H new ATOM 0 HG23 ILE A 663 -6.300 7.629 2.626 1.00 0.00 H new ATOM 0 HD11 ILE A 663 -5.133 11.588 0.036 1.00 0.00 H new ATOM 0 HD12 ILE A 663 -3.699 10.599 0.397 1.00 0.00 H new ATOM 0 HD13 ILE A 663 -4.735 10.190 -0.991 1.00 0.00 H new ATOM 512 N ALA A 664 -4.109 6.760 3.681 1.00 0.00 N ATOM 513 CA ALA A 664 -4.325 6.470 5.093 1.00 0.00 C ATOM 514 C ALA A 664 -3.006 6.483 5.859 1.00 0.00 C ATOM 515 O ALA A 664 -2.981 6.715 7.068 1.00 0.00 O ATOM 516 CB ALA A 664 -5.020 5.127 5.256 1.00 0.00 C ATOM 0 H ALA A 664 -4.074 5.935 3.083 1.00 0.00 H new ATOM 0 HA ALA A 664 -4.966 7.248 5.507 1.00 0.00 H new ATOM 0 HB1 ALA A 664 -5.175 4.924 6.316 1.00 0.00 H new ATOM 0 HB2 ALA A 664 -5.983 5.152 4.747 1.00 0.00 H new ATOM 0 HB3 ALA A 664 -4.401 4.342 4.823 1.00 0.00 H new ATOM 522 N VAL A 665 -1.908 6.238 5.146 1.00 0.00 N ATOM 523 CA VAL A 665 -0.588 6.228 5.749 1.00 0.00 C ATOM 524 C VAL A 665 -0.044 7.642 5.831 1.00 0.00 C ATOM 525 O VAL A 665 0.486 8.068 6.857 1.00 0.00 O ATOM 526 CB VAL A 665 0.400 5.363 4.941 1.00 0.00 C ATOM 527 CG1 VAL A 665 1.441 4.770 5.866 1.00 0.00 C ATOM 528 CG2 VAL A 665 -0.323 4.264 4.170 1.00 0.00 C ATOM 0 H VAL A 665 -1.913 6.043 4.145 1.00 0.00 H new ATOM 0 HA VAL A 665 -0.689 5.802 6.747 1.00 0.00 H new ATOM 0 HB VAL A 665 0.896 6.003 4.211 1.00 0.00 H new ATOM 0 HG11 VAL A 665 2.136 4.160 5.289 1.00 0.00 H new ATOM 0 HG12 VAL A 665 1.988 5.573 6.361 1.00 0.00 H new ATOM 0 HG13 VAL A 665 0.950 4.149 6.616 1.00 0.00 H new ATOM 0 HG21 VAL A 665 0.403 3.673 3.612 1.00 0.00 H new ATOM 0 HG22 VAL A 665 -0.855 3.619 4.869 1.00 0.00 H new ATOM 0 HG23 VAL A 665 -1.035 4.713 3.477 1.00 0.00 H new ATOM 538 N ILE A 666 -0.193 8.361 4.730 1.00 0.00 N ATOM 539 CA ILE A 666 0.259 9.733 4.635 1.00 0.00 C ATOM 540 C ILE A 666 -0.582 10.633 5.525 1.00 0.00 C ATOM 541 O ILE A 666 -0.080 11.591 6.105 1.00 0.00 O ATOM 542 CB ILE A 666 0.158 10.220 3.180 1.00 0.00 C ATOM 543 CG1 ILE A 666 1.185 9.497 2.305 1.00 0.00 C ATOM 544 CG2 ILE A 666 0.345 11.728 3.093 1.00 0.00 C ATOM 545 CD1 ILE A 666 2.617 9.888 2.602 1.00 0.00 C ATOM 0 H ILE A 666 -0.631 8.007 3.879 1.00 0.00 H new ATOM 0 HA ILE A 666 1.297 9.776 4.964 1.00 0.00 H new ATOM 0 HB ILE A 666 -0.841 9.986 2.811 1.00 0.00 H new ATOM 0 HG12 ILE A 666 1.075 8.421 2.443 1.00 0.00 H new ATOM 0 HG13 ILE A 666 0.970 9.707 1.257 1.00 0.00 H new ATOM 0 HG21 ILE A 666 0.269 12.045 2.053 1.00 0.00 H new ATOM 0 HG22 ILE A 666 -0.427 12.225 3.681 1.00 0.00 H new ATOM 0 HG23 ILE A 666 1.327 11.996 3.483 1.00 0.00 H new ATOM 0 HD11 ILE A 666 3.289 9.336 1.944 1.00 0.00 H new ATOM 0 HD12 ILE A 666 2.744 10.958 2.436 1.00 0.00 H new ATOM 0 HD13 ILE A 666 2.851 9.652 3.640 1.00 0.00 H new ATOM 557 N ALA A 667 -1.868 10.316 5.623 1.00 0.00 N ATOM 558 CA ALA A 667 -2.792 11.090 6.440 1.00 0.00 C ATOM 559 C ALA A 667 -2.157 11.478 7.771 1.00 0.00 C ATOM 560 O ALA A 667 -2.410 12.559 8.299 1.00 0.00 O ATOM 561 CB ALA A 667 -4.068 10.297 6.663 1.00 0.00 C ATOM 0 H ALA A 667 -2.295 9.524 5.143 1.00 0.00 H new ATOM 0 HA ALA A 667 -3.035 12.012 5.911 1.00 0.00 H new ATOM 0 HB1 ALA A 667 -4.756 10.880 7.275 1.00 0.00 H new ATOM 0 HB2 ALA A 667 -4.533 10.078 5.702 1.00 0.00 H new ATOM 0 HB3 ALA A 667 -3.832 9.363 7.173 1.00 0.00 H new ATOM 567 N LEU A 668 -1.324 10.588 8.301 1.00 0.00 N ATOM 568 CA LEU A 668 -0.643 10.832 9.557 1.00 0.00 C ATOM 569 C LEU A 668 0.634 11.634 9.339 1.00 0.00 C ATOM 570 O LEU A 668 0.765 12.759 9.822 1.00 0.00 O ATOM 571 CB LEU A 668 -0.303 9.504 10.224 1.00 0.00 C ATOM 572 CG LEU A 668 0.462 9.620 11.541 1.00 0.00 C ATOM 573 CD1 LEU A 668 0.000 10.843 12.319 1.00 0.00 C ATOM 574 CD2 LEU A 668 0.279 8.355 12.362 1.00 0.00 C ATOM 0 H LEU A 668 -1.107 9.688 7.873 1.00 0.00 H new ATOM 0 HA LEU A 668 -1.308 11.409 10.200 1.00 0.00 H new ATOM 0 HB2 LEU A 668 -1.229 8.959 10.406 1.00 0.00 H new ATOM 0 HB3 LEU A 668 0.288 8.907 9.530 1.00 0.00 H new ATOM 0 HG LEU A 668 1.523 9.740 11.323 1.00 0.00 H new ATOM 0 HD11 LEU A 668 0.555 10.910 13.255 1.00 0.00 H new ATOM 0 HD12 LEU A 668 0.178 11.740 11.726 1.00 0.00 H new ATOM 0 HD13 LEU A 668 -1.065 10.756 12.535 1.00 0.00 H new ATOM 0 HD21 LEU A 668 0.828 8.447 13.299 1.00 0.00 H new ATOM 0 HD22 LEU A 668 -0.780 8.209 12.575 1.00 0.00 H new ATOM 0 HD23 LEU A 668 0.658 7.500 11.802 1.00 0.00 H new ATOM 586 N PHE A 669 1.573 11.047 8.603 1.00 0.00 N ATOM 587 CA PHE A 669 2.843 11.704 8.310 1.00 0.00 C ATOM 588 C PHE A 669 2.608 13.089 7.719 1.00 0.00 C ATOM 589 O PHE A 669 3.460 13.971 7.815 1.00 0.00 O ATOM 590 CB PHE A 669 3.667 10.850 7.344 1.00 0.00 C ATOM 591 CG PHE A 669 5.105 10.699 7.751 1.00 0.00 C ATOM 592 CD1 PHE A 669 5.988 11.760 7.630 1.00 0.00 C ATOM 593 CD2 PHE A 669 5.573 9.496 8.253 1.00 0.00 C ATOM 594 CE1 PHE A 669 7.312 11.623 8.003 1.00 0.00 C ATOM 595 CE2 PHE A 669 6.896 9.353 8.628 1.00 0.00 C ATOM 596 CZ PHE A 669 7.766 10.418 8.503 1.00 0.00 C ATOM 0 H PHE A 669 1.478 10.116 8.198 1.00 0.00 H new ATOM 0 HA PHE A 669 3.396 11.817 9.242 1.00 0.00 H new ATOM 0 HB2 PHE A 669 3.214 9.862 7.269 1.00 0.00 H new ATOM 0 HB3 PHE A 669 3.624 11.297 6.351 1.00 0.00 H new ATOM 0 HD1 PHE A 669 5.638 12.704 7.240 1.00 0.00 H new ATOM 0 HD2 PHE A 669 4.897 8.660 8.353 1.00 0.00 H new ATOM 0 HE1 PHE A 669 7.991 12.457 7.904 1.00 0.00 H new ATOM 0 HE2 PHE A 669 7.249 8.410 9.018 1.00 0.00 H new ATOM 0 HZ PHE A 669 8.800 10.309 8.796 1.00 0.00 H new ATOM 606 N ALA A 670 1.442 13.268 7.111 1.00 0.00 N ATOM 607 CA ALA A 670 1.079 14.536 6.504 1.00 0.00 C ATOM 608 C ALA A 670 0.769 15.589 7.565 1.00 0.00 C ATOM 609 O ALA A 670 0.892 16.784 7.309 1.00 0.00 O ATOM 610 CB ALA A 670 -0.111 14.347 5.573 1.00 0.00 C ATOM 0 H ALA A 670 0.729 12.543 7.027 1.00 0.00 H new ATOM 0 HA ALA A 670 1.930 14.892 5.923 1.00 0.00 H new ATOM 0 HB1 ALA A 670 -0.376 15.303 5.122 1.00 0.00 H new ATOM 0 HB2 ALA A 670 0.150 13.636 4.789 1.00 0.00 H new ATOM 0 HB3 ALA A 670 -0.960 13.966 6.140 1.00 0.00 H new ATOM 616 N ILE A 671 0.367 15.144 8.757 1.00 0.00 N ATOM 617 CA ILE A 671 0.045 16.067 9.839 1.00 0.00 C ATOM 618 C ILE A 671 1.303 16.583 10.510 1.00 0.00 C ATOM 619 O ILE A 671 1.411 17.766 10.835 1.00 0.00 O ATOM 620 CB ILE A 671 -0.849 15.403 10.900 1.00 0.00 C ATOM 621 CG1 ILE A 671 -2.055 14.732 10.241 1.00 0.00 C ATOM 622 CG2 ILE A 671 -1.302 16.427 11.926 1.00 0.00 C ATOM 623 CD1 ILE A 671 -2.568 13.531 11.005 1.00 0.00 C ATOM 0 H ILE A 671 0.258 14.158 8.993 1.00 0.00 H new ATOM 0 HA ILE A 671 -0.495 16.901 9.390 1.00 0.00 H new ATOM 0 HB ILE A 671 -0.268 14.636 11.412 1.00 0.00 H new ATOM 0 HG12 ILE A 671 -2.859 15.462 10.144 1.00 0.00 H new ATOM 0 HG13 ILE A 671 -1.782 14.422 9.232 1.00 0.00 H new ATOM 0 HG21 ILE A 671 -1.934 15.942 12.670 1.00 0.00 H new ATOM 0 HG22 ILE A 671 -0.431 16.860 12.417 1.00 0.00 H new ATOM 0 HG23 ILE A 671 -1.867 17.215 11.428 1.00 0.00 H new ATOM 0 HD11 ILE A 671 -3.423 13.105 10.481 1.00 0.00 H new ATOM 0 HD12 ILE A 671 -1.779 12.783 11.080 1.00 0.00 H new ATOM 0 HD13 ILE A 671 -2.872 13.839 12.005 1.00 0.00 H new ATOM 635 N ALA A 672 2.252 15.689 10.708 1.00 0.00 N ATOM 636 CA ALA A 672 3.513 16.037 11.332 1.00 0.00 C ATOM 637 C ALA A 672 4.227 17.116 10.535 1.00 0.00 C ATOM 638 O ALA A 672 4.912 17.974 11.088 1.00 0.00 O ATOM 639 CB ALA A 672 4.372 14.803 11.428 1.00 0.00 C ATOM 0 H ALA A 672 2.172 14.707 10.443 1.00 0.00 H new ATOM 0 HA ALA A 672 3.322 16.428 12.331 1.00 0.00 H new ATOM 0 HB1 ALA A 672 5.323 15.057 11.897 1.00 0.00 H new ATOM 0 HB2 ALA A 672 3.861 14.050 12.028 1.00 0.00 H new ATOM 0 HB3 ALA A 672 4.554 14.408 10.429 1.00 0.00 H new ATOM 645 N LYS A 673 4.055 17.064 9.227 1.00 0.00 N ATOM 646 CA LYS A 673 4.671 18.039 8.340 1.00 0.00 C ATOM 647 C LYS A 673 3.747 19.235 8.131 1.00 0.00 C ATOM 648 O LYS A 673 4.186 20.302 7.700 1.00 0.00 O ATOM 649 CB LYS A 673 5.035 17.406 6.990 1.00 0.00 C ATOM 650 CG LYS A 673 4.078 16.312 6.532 1.00 0.00 C ATOM 651 CD LYS A 673 3.559 16.567 5.125 1.00 0.00 C ATOM 652 CE LYS A 673 3.974 15.462 4.166 1.00 0.00 C ATOM 653 NZ LYS A 673 5.343 15.681 3.622 1.00 0.00 N ATOM 0 H LYS A 673 3.493 16.357 8.753 1.00 0.00 H new ATOM 0 HA LYS A 673 5.590 18.386 8.812 1.00 0.00 H new ATOM 0 HB2 LYS A 673 5.064 18.188 6.231 1.00 0.00 H new ATOM 0 HB3 LYS A 673 6.040 16.989 7.057 1.00 0.00 H new ATOM 0 HG2 LYS A 673 4.586 15.348 6.563 1.00 0.00 H new ATOM 0 HG3 LYS A 673 3.238 16.251 7.224 1.00 0.00 H new ATOM 0 HD2 LYS A 673 2.472 16.642 5.146 1.00 0.00 H new ATOM 0 HD3 LYS A 673 3.938 17.523 4.765 1.00 0.00 H new ATOM 0 HE2 LYS A 673 3.938 14.502 4.681 1.00 0.00 H new ATOM 0 HE3 LYS A 673 3.261 15.409 3.343 1.00 0.00 H new ATOM 0 HZ1 LYS A 673 5.587 14.906 2.973 1.00 0.00 H new ATOM 0 HZ2 LYS A 673 5.372 16.585 3.108 1.00 0.00 H new ATOM 0 HZ3 LYS A 673 6.028 15.706 4.404 1.00 0.00 H new ATOM 667 N PHE A 674 2.465 19.053 8.441 1.00 0.00 N ATOM 668 CA PHE A 674 1.484 20.119 8.289 1.00 0.00 C ATOM 669 C PHE A 674 1.439 20.995 9.534 1.00 0.00 C ATOM 670 O PHE A 674 1.222 22.203 9.448 1.00 0.00 O ATOM 671 CB PHE A 674 0.101 19.530 8.028 1.00 0.00 C ATOM 672 CG PHE A 674 -0.919 20.546 7.602 1.00 0.00 C ATOM 673 CD1 PHE A 674 -1.405 21.481 8.502 1.00 0.00 C ATOM 674 CD2 PHE A 674 -1.392 20.566 6.300 1.00 0.00 C ATOM 675 CE1 PHE A 674 -2.344 22.416 8.112 1.00 0.00 C ATOM 676 CE2 PHE A 674 -2.332 21.498 5.903 1.00 0.00 C ATOM 677 CZ PHE A 674 -2.808 22.425 6.810 1.00 0.00 C ATOM 0 H PHE A 674 2.084 18.177 8.799 1.00 0.00 H new ATOM 0 HA PHE A 674 1.781 20.733 7.439 1.00 0.00 H new ATOM 0 HB2 PHE A 674 0.182 18.764 7.256 1.00 0.00 H new ATOM 0 HB3 PHE A 674 -0.249 19.034 8.933 1.00 0.00 H new ATOM 0 HD1 PHE A 674 -1.045 21.479 9.520 1.00 0.00 H new ATOM 0 HD2 PHE A 674 -1.022 19.845 5.587 1.00 0.00 H new ATOM 0 HE1 PHE A 674 -2.715 23.139 8.823 1.00 0.00 H new ATOM 0 HE2 PHE A 674 -2.694 21.502 4.885 1.00 0.00 H new ATOM 0 HZ PHE A 674 -3.541 23.156 6.502 1.00 0.00 H new ATOM 687 N VAL A 675 1.641 20.378 10.694 1.00 0.00 N ATOM 688 CA VAL A 675 1.618 21.109 11.954 1.00 0.00 C ATOM 689 C VAL A 675 3.031 21.403 12.448 1.00 0.00 C ATOM 690 O VAL A 675 3.234 22.284 13.284 1.00 0.00 O ATOM 691 CB VAL A 675 0.848 20.335 13.039 1.00 0.00 C ATOM 692 CG1 VAL A 675 0.753 21.153 14.319 1.00 0.00 C ATOM 693 CG2 VAL A 675 -0.537 19.956 12.538 1.00 0.00 C ATOM 0 H VAL A 675 1.822 19.378 10.787 1.00 0.00 H new ATOM 0 HA VAL A 675 1.105 22.052 11.764 1.00 0.00 H new ATOM 0 HB VAL A 675 1.395 19.419 13.263 1.00 0.00 H new ATOM 0 HG11 VAL A 675 0.205 20.587 15.072 1.00 0.00 H new ATOM 0 HG12 VAL A 675 1.756 21.371 14.687 1.00 0.00 H new ATOM 0 HG13 VAL A 675 0.230 22.088 14.116 1.00 0.00 H new ATOM 0 HG21 VAL A 675 -1.069 19.409 13.317 1.00 0.00 H new ATOM 0 HG22 VAL A 675 -1.092 20.859 12.285 1.00 0.00 H new ATOM 0 HG23 VAL A 675 -0.444 19.327 11.652 1.00 0.00 H new ATOM 703 N PHE A 676 4.007 20.667 11.924 1.00 0.00 N ATOM 704 CA PHE A 676 5.401 20.864 12.315 1.00 0.00 C ATOM 705 C PHE A 676 6.291 21.019 11.086 1.00 0.00 C ATOM 706 O PHE A 676 5.855 20.617 9.987 1.00 0.00 O ATOM 707 CB PHE A 676 5.904 19.698 13.175 1.00 0.00 C ATOM 708 CG PHE A 676 4.882 19.155 14.135 1.00 0.00 C ATOM 709 CD1 PHE A 676 3.763 18.483 13.672 1.00 0.00 C ATOM 710 CD2 PHE A 676 5.048 19.311 15.502 1.00 0.00 C ATOM 711 CE1 PHE A 676 2.827 17.976 14.555 1.00 0.00 C ATOM 712 CE2 PHE A 676 4.115 18.808 16.389 1.00 0.00 C ATOM 713 CZ PHE A 676 3.003 18.140 15.915 1.00 0.00 C ATOM 714 OXT PHE A 676 7.415 21.542 11.233 1.00 0.00 O ATOM 0 H PHE A 676 3.861 19.933 11.231 1.00 0.00 H new ATOM 0 HA PHE A 676 5.450 21.779 12.906 1.00 0.00 H new ATOM 0 HB2 PHE A 676 6.233 18.893 12.519 1.00 0.00 H new ATOM 0 HB3 PHE A 676 6.777 20.027 13.739 1.00 0.00 H new ATOM 0 HD1 PHE A 676 3.620 18.353 12.609 1.00 0.00 H new ATOM 0 HD2 PHE A 676 5.916 19.831 15.878 1.00 0.00 H new ATOM 0 HE1 PHE A 676 1.959 17.452 14.181 1.00 0.00 H new ATOM 0 HE2 PHE A 676 4.255 18.937 17.452 1.00 0.00 H new ATOM 0 HZ PHE A 676 2.273 17.747 16.606 1.00 0.00 H new TER 724 PHE A 676