USER MOD reduce.3.24.130724 H: found=0, std=0, add=354, rem=0, adj=4 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 Set 1.1: A 646 THR OG1 : rot -52:sc= 0.52 USER MOD Set 1.2: A 650 GLN : amide:sc=-0.000887 X(o=0.52,f=0.45) USER MOD Single : A 631 SER OG : rot 180:sc= 0 USER MOD Single : A 633 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 634 THR OG1 : rot 180:sc= -0.73 USER MOD Single : A 638 GLN : amide:sc= 0 X(o=0,f=-0.006) USER MOD Single : A 641 ASN : amide:sc= -0.0186 X(o=-0.019,f=-0.38) USER MOD Single : A 643 ASN : amide:sc= -0.511 K(o=-0.51,f=-3.5!) USER MOD Single : A 659 THR OG1 : rot 180:sc= -0.011 USER MOD Single : A 673 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 630 10.028 -23.270 0.425 1.00 0.00 N ATOM 2 CA GLY A 630 9.508 -21.877 0.513 1.00 0.00 C ATOM 3 C GLY A 630 10.616 -20.853 0.659 1.00 0.00 C ATOM 4 O GLY A 630 11.773 -21.208 0.884 1.00 0.00 O ATOM 0 HA2 GLY A 630 8.926 -21.653 -0.381 1.00 0.00 H new ATOM 0 HA3 GLY A 630 8.830 -21.798 1.363 1.00 0.00 H new ATOM 10 N SER A 631 10.262 -19.577 0.533 1.00 0.00 N ATOM 11 CA SER A 631 11.237 -18.499 0.654 1.00 0.00 C ATOM 12 C SER A 631 10.898 -17.588 1.830 1.00 0.00 C ATOM 13 O SER A 631 11.760 -17.277 2.652 1.00 0.00 O ATOM 14 CB SER A 631 11.299 -17.687 -0.642 1.00 0.00 C ATOM 15 OG SER A 631 12.413 -18.069 -1.430 1.00 0.00 O ATOM 0 H SER A 631 9.309 -19.265 0.347 1.00 0.00 H new ATOM 0 HA SER A 631 12.214 -18.946 0.837 1.00 0.00 H new ATOM 0 HB2 SER A 631 10.380 -17.833 -1.210 1.00 0.00 H new ATOM 0 HB3 SER A 631 11.363 -16.625 -0.407 1.00 0.00 H new ATOM 0 HG SER A 631 12.429 -17.537 -2.253 1.00 0.00 H new ATOM 21 N ASP A 632 9.638 -17.166 1.911 1.00 0.00 N ATOM 22 CA ASP A 632 9.199 -16.297 2.996 1.00 0.00 C ATOM 23 C ASP A 632 7.850 -16.745 3.555 1.00 0.00 C ATOM 24 O ASP A 632 7.785 -17.601 4.438 1.00 0.00 O ATOM 25 CB ASP A 632 9.137 -14.840 2.531 1.00 0.00 C ATOM 26 CG ASP A 632 8.718 -13.891 3.639 1.00 0.00 C ATOM 27 OD1 ASP A 632 8.488 -14.365 4.772 1.00 0.00 O ATOM 28 OD2 ASP A 632 8.621 -12.675 3.373 1.00 0.00 O ATOM 0 H ASP A 632 8.908 -17.411 1.242 1.00 0.00 H new ATOM 0 HA ASP A 632 9.932 -16.371 3.799 1.00 0.00 H new ATOM 0 HB2 ASP A 632 10.115 -14.541 2.152 1.00 0.00 H new ATOM 0 HB3 ASP A 632 8.435 -14.757 1.701 1.00 0.00 H new ATOM 33 N LYS A 633 6.780 -16.161 3.038 1.00 0.00 N ATOM 34 CA LYS A 633 5.428 -16.488 3.478 1.00 0.00 C ATOM 35 C LYS A 633 5.148 -17.980 3.333 1.00 0.00 C ATOM 36 O LYS A 633 4.484 -18.583 4.176 1.00 0.00 O ATOM 37 CB LYS A 633 4.403 -15.688 2.673 1.00 0.00 C ATOM 38 CG LYS A 633 4.512 -15.900 1.172 1.00 0.00 C ATOM 39 CD LYS A 633 4.035 -14.680 0.400 1.00 0.00 C ATOM 40 CE LYS A 633 2.517 -14.618 0.334 1.00 0.00 C ATOM 41 NZ LYS A 633 1.978 -13.436 1.063 1.00 0.00 N ATOM 0 H LYS A 633 6.821 -15.451 2.306 1.00 0.00 H new ATOM 0 HA LYS A 633 5.345 -16.224 4.532 1.00 0.00 H new ATOM 0 HB2 LYS A 633 3.400 -15.965 2.999 1.00 0.00 H new ATOM 0 HB3 LYS A 633 4.528 -14.628 2.892 1.00 0.00 H new ATOM 0 HG2 LYS A 633 5.547 -16.117 0.908 1.00 0.00 H new ATOM 0 HG3 LYS A 633 3.921 -16.769 0.882 1.00 0.00 H new ATOM 0 HD2 LYS A 633 4.416 -13.776 0.875 1.00 0.00 H new ATOM 0 HD3 LYS A 633 4.443 -14.706 -0.610 1.00 0.00 H new ATOM 0 HE2 LYS A 633 2.200 -14.577 -0.708 1.00 0.00 H new ATOM 0 HE3 LYS A 633 2.097 -15.530 0.760 1.00 0.00 H new ATOM 0 HZ1 LYS A 633 0.940 -13.430 0.995 1.00 0.00 H new ATOM 0 HZ2 LYS A 633 2.259 -13.487 2.063 1.00 0.00 H new ATOM 0 HZ3 LYS A 633 2.358 -12.565 0.641 1.00 0.00 H new ATOM 55 N THR A 634 5.662 -18.571 2.259 1.00 0.00 N ATOM 56 CA THR A 634 5.467 -19.998 2.007 1.00 0.00 C ATOM 57 C THR A 634 6.205 -20.456 0.761 1.00 0.00 C ATOM 58 O THR A 634 6.596 -21.617 0.637 1.00 0.00 O ATOM 59 CB THR A 634 3.977 -20.330 1.891 1.00 0.00 C ATOM 60 OG1 THR A 634 3.196 -19.148 1.861 1.00 0.00 O ATOM 61 CG2 THR A 634 3.466 -21.188 3.028 1.00 0.00 C ATOM 0 H THR A 634 6.215 -18.088 1.551 1.00 0.00 H new ATOM 0 HA THR A 634 5.883 -20.536 2.858 1.00 0.00 H new ATOM 0 HB THR A 634 3.879 -20.889 0.960 1.00 0.00 H new ATOM 0 HG1 THR A 634 2.248 -19.384 1.785 1.00 0.00 H new ATOM 0 HG21 THR A 634 2.404 -21.387 2.885 1.00 0.00 H new ATOM 0 HG22 THR A 634 4.012 -22.131 3.046 1.00 0.00 H new ATOM 0 HG23 THR A 634 3.613 -20.665 3.973 1.00 0.00 H new ATOM 69 N LEU A 635 6.395 -19.528 -0.143 1.00 0.00 N ATOM 70 CA LEU A 635 7.096 -19.788 -1.394 1.00 0.00 C ATOM 71 C LEU A 635 7.130 -18.541 -2.267 1.00 0.00 C ATOM 72 O LEU A 635 8.201 -18.091 -2.672 1.00 0.00 O ATOM 73 CB LEU A 635 6.459 -20.964 -2.148 1.00 0.00 C ATOM 74 CG LEU A 635 6.873 -21.117 -3.620 1.00 0.00 C ATOM 75 CD1 LEU A 635 6.144 -20.106 -4.496 1.00 0.00 C ATOM 76 CD2 LEU A 635 8.382 -20.972 -3.775 1.00 0.00 C ATOM 0 H LEU A 635 6.071 -18.566 -0.040 1.00 0.00 H new ATOM 0 HA LEU A 635 8.123 -20.060 -1.152 1.00 0.00 H new ATOM 0 HB2 LEU A 635 6.708 -21.886 -1.622 1.00 0.00 H new ATOM 0 HB3 LEU A 635 5.375 -20.855 -2.104 1.00 0.00 H new ATOM 0 HG LEU A 635 6.591 -22.117 -3.948 1.00 0.00 H new ATOM 0 HD11 LEU A 635 6.453 -20.234 -5.533 1.00 0.00 H new ATOM 0 HD12 LEU A 635 5.068 -20.264 -4.416 1.00 0.00 H new ATOM 0 HD13 LEU A 635 6.388 -19.096 -4.166 1.00 0.00 H new ATOM 0 HD21 LEU A 635 8.652 -21.084 -4.825 1.00 0.00 H new ATOM 0 HD22 LEU A 635 8.691 -19.987 -3.424 1.00 0.00 H new ATOM 0 HD23 LEU A 635 8.884 -21.741 -3.187 1.00 0.00 H new ATOM 88 N PRO A 636 5.964 -17.943 -2.552 1.00 0.00 N ATOM 89 CA PRO A 636 5.905 -16.728 -3.359 1.00 0.00 C ATOM 90 C PRO A 636 6.774 -15.641 -2.744 1.00 0.00 C ATOM 91 O PRO A 636 7.242 -14.733 -3.431 1.00 0.00 O ATOM 92 CB PRO A 636 4.429 -16.326 -3.322 1.00 0.00 C ATOM 93 CG PRO A 636 3.691 -17.559 -2.923 1.00 0.00 C ATOM 94 CD PRO A 636 4.637 -18.375 -2.088 1.00 0.00 C ATOM 0 HA PRO A 636 6.270 -16.878 -4.375 1.00 0.00 H new ATOM 0 HB2 PRO A 636 4.260 -15.519 -2.609 1.00 0.00 H new ATOM 0 HB3 PRO A 636 4.095 -15.967 -4.295 1.00 0.00 H new ATOM 0 HG2 PRO A 636 2.794 -17.307 -2.358 1.00 0.00 H new ATOM 0 HG3 PRO A 636 3.368 -18.118 -3.801 1.00 0.00 H new ATOM 0 HD2 PRO A 636 4.502 -18.182 -1.024 1.00 0.00 H new ATOM 0 HD3 PRO A 636 4.487 -19.444 -2.240 1.00 0.00 H new ATOM 102 N ASP A 637 6.993 -15.773 -1.433 1.00 0.00 N ATOM 103 CA ASP A 637 7.814 -14.844 -0.661 1.00 0.00 C ATOM 104 C ASP A 637 7.777 -13.427 -1.221 1.00 0.00 C ATOM 105 O ASP A 637 8.793 -12.733 -1.266 1.00 0.00 O ATOM 106 CB ASP A 637 9.247 -15.365 -0.586 1.00 0.00 C ATOM 107 CG ASP A 637 10.049 -15.083 -1.844 1.00 0.00 C ATOM 108 OD1 ASP A 637 10.918 -14.186 -1.805 1.00 0.00 O ATOM 109 OD2 ASP A 637 9.808 -15.758 -2.866 1.00 0.00 O ATOM 0 H ASP A 637 6.602 -16.533 -0.876 1.00 0.00 H new ATOM 0 HA ASP A 637 7.396 -14.787 0.344 1.00 0.00 H new ATOM 0 HB2 ASP A 637 9.749 -14.909 0.268 1.00 0.00 H new ATOM 0 HB3 ASP A 637 9.228 -16.440 -0.408 1.00 0.00 H new ATOM 114 N GLN A 638 6.588 -13.017 -1.633 1.00 0.00 N ATOM 115 CA GLN A 638 6.356 -11.684 -2.189 1.00 0.00 C ATOM 116 C GLN A 638 7.536 -11.201 -3.035 1.00 0.00 C ATOM 117 O GLN A 638 8.298 -10.330 -2.616 1.00 0.00 O ATOM 118 CB GLN A 638 6.073 -10.689 -1.060 1.00 0.00 C ATOM 119 CG GLN A 638 7.193 -10.577 -0.038 1.00 0.00 C ATOM 120 CD GLN A 638 7.299 -9.186 0.558 1.00 0.00 C ATOM 121 OE1 GLN A 638 6.298 -8.591 0.956 1.00 0.00 O ATOM 122 NE2 GLN A 638 8.517 -8.660 0.622 1.00 0.00 N ATOM 0 H GLN A 638 5.751 -13.598 -1.593 1.00 0.00 H new ATOM 0 HA GLN A 638 5.489 -11.747 -2.846 1.00 0.00 H new ATOM 0 HB2 GLN A 638 5.891 -9.706 -1.494 1.00 0.00 H new ATOM 0 HB3 GLN A 638 5.157 -10.986 -0.549 1.00 0.00 H new ATOM 0 HG2 GLN A 638 7.025 -11.299 0.761 1.00 0.00 H new ATOM 0 HG3 GLN A 638 8.139 -10.839 -0.511 1.00 0.00 H new ATOM 0 HE21 GLN A 638 9.319 -9.189 0.280 1.00 0.00 H new ATOM 0 HE22 GLN A 638 8.650 -7.727 1.013 1.00 0.00 H new ATOM 131 N GLY A 639 7.677 -11.769 -4.228 1.00 0.00 N ATOM 132 CA GLY A 639 8.764 -11.379 -5.107 1.00 0.00 C ATOM 133 C GLY A 639 8.536 -11.804 -6.545 1.00 0.00 C ATOM 134 O GLY A 639 8.735 -11.017 -7.471 1.00 0.00 O ATOM 0 H GLY A 639 7.060 -12.490 -4.601 1.00 0.00 H new ATOM 0 HA2 GLY A 639 8.887 -10.297 -5.068 1.00 0.00 H new ATOM 0 HA3 GLY A 639 9.694 -11.819 -4.746 1.00 0.00 H new ATOM 138 N ASP A 640 8.122 -13.053 -6.733 1.00 0.00 N ATOM 139 CA ASP A 640 7.872 -13.582 -8.069 1.00 0.00 C ATOM 140 C ASP A 640 6.534 -13.092 -8.612 1.00 0.00 C ATOM 141 O ASP A 640 6.408 -12.789 -9.799 1.00 0.00 O ATOM 142 CB ASP A 640 7.896 -15.111 -8.045 1.00 0.00 C ATOM 143 CG ASP A 640 9.230 -15.660 -7.576 1.00 0.00 C ATOM 144 OD1 ASP A 640 9.664 -16.702 -8.111 1.00 0.00 O ATOM 145 OD2 ASP A 640 9.840 -15.047 -6.675 1.00 0.00 O ATOM 0 H ASP A 640 7.953 -13.717 -5.978 1.00 0.00 H new ATOM 0 HA ASP A 640 8.662 -13.221 -8.728 1.00 0.00 H new ATOM 0 HB2 ASP A 640 7.105 -15.474 -7.388 1.00 0.00 H new ATOM 0 HB3 ASP A 640 7.680 -15.491 -9.044 1.00 0.00 H new ATOM 150 N ASN A 641 5.537 -13.016 -7.738 1.00 0.00 N ATOM 151 CA ASN A 641 4.209 -12.563 -8.131 1.00 0.00 C ATOM 152 C ASN A 641 3.470 -11.949 -6.945 1.00 0.00 C ATOM 153 O ASN A 641 2.301 -12.248 -6.704 1.00 0.00 O ATOM 154 CB ASN A 641 3.401 -13.728 -8.710 1.00 0.00 C ATOM 155 CG ASN A 641 3.469 -13.782 -10.224 1.00 0.00 C ATOM 156 OD1 ASN A 641 4.383 -14.378 -10.795 1.00 0.00 O ATOM 157 ND2 ASN A 641 2.498 -13.160 -10.883 1.00 0.00 N ATOM 0 H ASN A 641 5.624 -13.263 -6.752 1.00 0.00 H new ATOM 0 HA ASN A 641 4.324 -11.796 -8.897 1.00 0.00 H new ATOM 0 HB2 ASN A 641 3.774 -14.666 -8.298 1.00 0.00 H new ATOM 0 HB3 ASN A 641 2.361 -13.635 -8.399 1.00 0.00 H new ATOM 0 HD21 ASN A 641 2.490 -13.164 -11.903 1.00 0.00 H new ATOM 0 HD22 ASN A 641 1.760 -12.678 -10.369 1.00 0.00 H new ATOM 164 N ASP A 642 4.162 -11.086 -6.207 1.00 0.00 N ATOM 165 CA ASP A 642 3.575 -10.427 -5.046 1.00 0.00 C ATOM 166 C ASP A 642 2.430 -9.508 -5.463 1.00 0.00 C ATOM 167 O ASP A 642 1.462 -9.327 -4.724 1.00 0.00 O ATOM 168 CB ASP A 642 4.644 -9.627 -4.297 1.00 0.00 C ATOM 169 CG ASP A 642 5.147 -8.438 -5.094 1.00 0.00 C ATOM 170 OD1 ASP A 642 5.253 -8.556 -6.333 1.00 0.00 O ATOM 171 OD2 ASP A 642 5.435 -7.390 -4.478 1.00 0.00 O ATOM 0 H ASP A 642 5.131 -10.827 -6.393 1.00 0.00 H new ATOM 0 HA ASP A 642 3.175 -11.195 -4.384 1.00 0.00 H new ATOM 0 HB2 ASP A 642 4.234 -9.277 -3.350 1.00 0.00 H new ATOM 0 HB3 ASP A 642 5.483 -10.282 -4.059 1.00 0.00 H new ATOM 176 N ASN A 643 2.551 -8.930 -6.653 1.00 0.00 N ATOM 177 CA ASN A 643 1.535 -8.024 -7.179 1.00 0.00 C ATOM 178 C ASN A 643 0.136 -8.631 -7.091 1.00 0.00 C ATOM 179 O ASN A 643 -0.859 -7.909 -7.037 1.00 0.00 O ATOM 180 CB ASN A 643 1.853 -7.671 -8.631 1.00 0.00 C ATOM 181 CG ASN A 643 3.170 -6.934 -8.775 1.00 0.00 C ATOM 182 OD1 ASN A 643 3.957 -6.855 -7.831 1.00 0.00 O ATOM 183 ND2 ASN A 643 3.417 -6.389 -9.960 1.00 0.00 N ATOM 0 H ASN A 643 3.347 -9.074 -7.275 1.00 0.00 H new ATOM 0 HA ASN A 643 1.548 -7.121 -6.568 1.00 0.00 H new ATOM 0 HB2 ASN A 643 1.885 -8.584 -9.225 1.00 0.00 H new ATOM 0 HB3 ASN A 643 1.050 -7.055 -9.036 1.00 0.00 H new ATOM 0 HD21 ASN A 643 4.287 -5.880 -10.116 1.00 0.00 H new ATOM 0 HD22 ASN A 643 2.737 -6.479 -10.715 1.00 0.00 H new ATOM 190 N TRP A 644 0.062 -9.961 -7.083 1.00 0.00 N ATOM 191 CA TRP A 644 -1.221 -10.655 -7.008 1.00 0.00 C ATOM 192 C TRP A 644 -2.094 -10.088 -5.887 1.00 0.00 C ATOM 193 O TRP A 644 -3.321 -10.140 -5.957 1.00 0.00 O ATOM 194 CB TRP A 644 -1.005 -12.160 -6.805 1.00 0.00 C ATOM 195 CG TRP A 644 -0.718 -12.546 -5.384 1.00 0.00 C ATOM 196 CD1 TRP A 644 0.347 -12.152 -4.629 1.00 0.00 C ATOM 197 CD2 TRP A 644 -1.509 -13.400 -4.550 1.00 0.00 C ATOM 198 NE1 TRP A 644 0.268 -12.708 -3.375 1.00 0.00 N ATOM 199 CE2 TRP A 644 -0.863 -13.478 -3.302 1.00 0.00 C ATOM 200 CE3 TRP A 644 -2.702 -14.105 -4.737 1.00 0.00 C ATOM 201 CZ2 TRP A 644 -1.369 -14.233 -2.247 1.00 0.00 C ATOM 202 CZ3 TRP A 644 -3.203 -14.854 -3.689 1.00 0.00 C ATOM 203 CH2 TRP A 644 -2.538 -14.913 -2.458 1.00 0.00 C ATOM 0 H TRP A 644 0.873 -10.577 -7.127 1.00 0.00 H new ATOM 0 HA TRP A 644 -1.742 -10.498 -7.953 1.00 0.00 H new ATOM 0 HB2 TRP A 644 -1.893 -12.694 -7.144 1.00 0.00 H new ATOM 0 HB3 TRP A 644 -0.177 -12.487 -7.434 1.00 0.00 H new ATOM 0 HD1 TRP A 644 1.137 -11.498 -4.967 1.00 0.00 H new ATOM 0 HE1 TRP A 644 0.941 -12.570 -2.621 1.00 0.00 H new ATOM 0 HE3 TRP A 644 -3.222 -14.065 -5.683 1.00 0.00 H new ATOM 0 HZ2 TRP A 644 -0.858 -14.280 -1.297 1.00 0.00 H new ATOM 0 HZ3 TRP A 644 -4.123 -15.403 -3.822 1.00 0.00 H new ATOM 0 HH2 TRP A 644 -2.956 -15.507 -1.659 1.00 0.00 H new ATOM 214 N TRP A 645 -1.452 -9.547 -4.855 1.00 0.00 N ATOM 215 CA TRP A 645 -2.175 -8.974 -3.725 1.00 0.00 C ATOM 216 C TRP A 645 -1.401 -7.813 -3.101 1.00 0.00 C ATOM 217 O TRP A 645 -1.617 -7.469 -1.939 1.00 0.00 O ATOM 218 CB TRP A 645 -2.442 -10.047 -2.669 1.00 0.00 C ATOM 219 CG TRP A 645 -3.619 -9.739 -1.794 1.00 0.00 C ATOM 220 CD1 TRP A 645 -4.935 -9.745 -2.158 1.00 0.00 C ATOM 221 CD2 TRP A 645 -3.587 -9.378 -0.408 1.00 0.00 C ATOM 222 NE1 TRP A 645 -5.723 -9.412 -1.084 1.00 0.00 N ATOM 223 CE2 TRP A 645 -4.920 -9.182 0.002 1.00 0.00 C ATOM 224 CE3 TRP A 645 -2.562 -9.203 0.526 1.00 0.00 C ATOM 225 CZ2 TRP A 645 -5.252 -8.820 1.305 1.00 0.00 C ATOM 226 CZ3 TRP A 645 -2.893 -8.843 1.819 1.00 0.00 C ATOM 227 CH2 TRP A 645 -4.228 -8.655 2.198 1.00 0.00 C ATOM 0 H TRP A 645 -0.436 -9.494 -4.778 1.00 0.00 H new ATOM 0 HA TRP A 645 -3.125 -8.589 -4.097 1.00 0.00 H new ATOM 0 HB2 TRP A 645 -2.608 -11.003 -3.166 1.00 0.00 H new ATOM 0 HB3 TRP A 645 -1.555 -10.162 -2.046 1.00 0.00 H new ATOM 0 HD1 TRP A 645 -5.303 -9.978 -3.147 1.00 0.00 H new ATOM 0 HE1 TRP A 645 -6.741 -9.346 -1.093 1.00 0.00 H new ATOM 0 HE3 TRP A 645 -1.530 -9.346 0.243 1.00 0.00 H new ATOM 0 HZ2 TRP A 645 -6.281 -8.675 1.600 1.00 0.00 H new ATOM 0 HZ3 TRP A 645 -2.109 -8.704 2.549 1.00 0.00 H new ATOM 0 HH2 TRP A 645 -4.454 -8.374 3.216 1.00 0.00 H new ATOM 238 N THR A 646 -0.505 -7.211 -3.877 1.00 0.00 N ATOM 239 CA THR A 646 0.291 -6.087 -3.392 1.00 0.00 C ATOM 240 C THR A 646 0.845 -5.262 -4.551 1.00 0.00 C ATOM 241 O THR A 646 1.883 -4.614 -4.423 1.00 0.00 O ATOM 242 CB THR A 646 1.436 -6.588 -2.509 1.00 0.00 C ATOM 243 OG1 THR A 646 2.054 -5.509 -1.830 1.00 0.00 O ATOM 244 CG2 THR A 646 2.514 -7.324 -3.277 1.00 0.00 C ATOM 0 H THR A 646 -0.312 -7.481 -4.841 1.00 0.00 H new ATOM 0 HA THR A 646 -0.361 -5.445 -2.799 1.00 0.00 H new ATOM 0 HB THR A 646 0.974 -7.285 -1.810 1.00 0.00 H new ATOM 0 HG1 THR A 646 2.307 -4.817 -2.477 1.00 0.00 H new ATOM 0 HG21 THR A 646 3.293 -7.650 -2.588 1.00 0.00 H new ATOM 0 HG22 THR A 646 2.080 -8.193 -3.772 1.00 0.00 H new ATOM 0 HG23 THR A 646 2.946 -6.659 -4.025 1.00 0.00 H new ATOM 252 N GLY A 647 0.145 -5.289 -5.681 1.00 0.00 N ATOM 253 CA GLY A 647 0.582 -4.539 -6.844 1.00 0.00 C ATOM 254 C GLY A 647 -0.580 -3.958 -7.623 1.00 0.00 C ATOM 255 O GLY A 647 -1.084 -2.886 -7.291 1.00 0.00 O ATOM 0 H GLY A 647 -0.718 -5.817 -5.812 1.00 0.00 H new ATOM 0 HA2 GLY A 647 1.243 -3.733 -6.526 1.00 0.00 H new ATOM 0 HA3 GLY A 647 1.164 -5.190 -7.496 1.00 0.00 H new ATOM 259 N TRP A 648 -1.012 -4.670 -8.658 1.00 0.00 N ATOM 260 CA TRP A 648 -2.129 -4.219 -9.479 1.00 0.00 C ATOM 261 C TRP A 648 -3.422 -4.187 -8.667 1.00 0.00 C ATOM 262 O TRP A 648 -4.367 -3.479 -9.015 1.00 0.00 O ATOM 263 CB TRP A 648 -2.296 -5.131 -10.697 1.00 0.00 C ATOM 264 CG TRP A 648 -2.436 -6.579 -10.341 1.00 0.00 C ATOM 265 CD1 TRP A 648 -1.428 -7.489 -10.199 1.00 0.00 C ATOM 266 CD2 TRP A 648 -3.655 -7.286 -10.084 1.00 0.00 C ATOM 267 NE1 TRP A 648 -1.945 -8.718 -9.868 1.00 0.00 N ATOM 268 CE2 TRP A 648 -3.310 -8.620 -9.791 1.00 0.00 C ATOM 269 CE3 TRP A 648 -5.005 -6.922 -10.071 1.00 0.00 C ATOM 270 CZ2 TRP A 648 -4.265 -9.587 -9.490 1.00 0.00 C ATOM 271 CZ3 TRP A 648 -5.952 -7.884 -9.772 1.00 0.00 C ATOM 272 CH2 TRP A 648 -5.578 -9.203 -9.485 1.00 0.00 C ATOM 0 H TRP A 648 -0.607 -5.560 -8.948 1.00 0.00 H new ATOM 0 HA TRP A 648 -1.912 -3.207 -9.821 1.00 0.00 H new ATOM 0 HB2 TRP A 648 -3.175 -4.816 -11.260 1.00 0.00 H new ATOM 0 HB3 TRP A 648 -1.436 -5.008 -11.355 1.00 0.00 H new ATOM 0 HD1 TRP A 648 -0.378 -7.274 -10.328 1.00 0.00 H new ATOM 0 HE1 TRP A 648 -1.401 -9.566 -9.706 1.00 0.00 H new ATOM 0 HE3 TRP A 648 -5.303 -5.907 -10.291 1.00 0.00 H new ATOM 0 HZ2 TRP A 648 -3.979 -10.605 -9.268 1.00 0.00 H new ATOM 0 HZ3 TRP A 648 -6.998 -7.614 -9.760 1.00 0.00 H new ATOM 0 HH2 TRP A 648 -6.342 -9.931 -9.255 1.00 0.00 H new ATOM 283 N ARG A 649 -3.450 -4.947 -7.576 1.00 0.00 N ATOM 284 CA ARG A 649 -4.612 -4.999 -6.705 1.00 0.00 C ATOM 285 C ARG A 649 -4.547 -3.882 -5.673 1.00 0.00 C ATOM 286 O ARG A 649 -5.555 -3.522 -5.064 1.00 0.00 O ATOM 287 CB ARG A 649 -4.691 -6.356 -6.003 1.00 0.00 C ATOM 288 CG ARG A 649 -5.379 -7.429 -6.830 1.00 0.00 C ATOM 289 CD ARG A 649 -5.765 -8.626 -5.977 1.00 0.00 C ATOM 290 NE ARG A 649 -7.022 -8.408 -5.265 1.00 0.00 N ATOM 291 CZ ARG A 649 -8.206 -8.314 -5.865 1.00 0.00 C ATOM 292 NH1 ARG A 649 -8.300 -8.423 -7.185 1.00 0.00 N ATOM 293 NH2 ARG A 649 -9.300 -8.111 -5.144 1.00 0.00 N ATOM 0 H ARG A 649 -2.674 -5.537 -7.276 1.00 0.00 H new ATOM 0 HA ARG A 649 -5.507 -4.866 -7.313 1.00 0.00 H new ATOM 0 HB2 ARG A 649 -3.682 -6.689 -5.758 1.00 0.00 H new ATOM 0 HB3 ARG A 649 -5.225 -6.238 -5.060 1.00 0.00 H new ATOM 0 HG2 ARG A 649 -6.270 -7.013 -7.299 1.00 0.00 H new ATOM 0 HG3 ARG A 649 -4.717 -7.752 -7.633 1.00 0.00 H new ATOM 0 HD2 ARG A 649 -5.855 -9.508 -6.610 1.00 0.00 H new ATOM 0 HD3 ARG A 649 -4.972 -8.830 -5.258 1.00 0.00 H new ATOM 0 HE ARG A 649 -6.990 -8.323 -4.249 1.00 0.00 H new ATOM 0 HH11 ARG A 649 -7.462 -8.580 -7.745 1.00 0.00 H new ATOM 0 HH12 ARG A 649 -9.210 -8.350 -7.639 1.00 0.00 H new ATOM 0 HH21 ARG A 649 -9.234 -8.027 -4.130 1.00 0.00 H new ATOM 0 HH22 ARG A 649 -10.208 -8.039 -5.604 1.00 0.00 H new ATOM 307 N GLN A 650 -3.345 -3.347 -5.472 1.00 0.00 N ATOM 308 CA GLN A 650 -3.134 -2.283 -4.507 1.00 0.00 C ATOM 309 C GLN A 650 -3.779 -0.974 -4.960 1.00 0.00 C ATOM 310 O GLN A 650 -3.899 -0.032 -4.177 1.00 0.00 O ATOM 311 CB GLN A 650 -1.637 -2.071 -4.272 1.00 0.00 C ATOM 312 CG GLN A 650 -1.122 -2.728 -3.002 1.00 0.00 C ATOM 313 CD GLN A 650 -0.323 -1.776 -2.134 1.00 0.00 C ATOM 314 OE1 GLN A 650 -0.830 -0.742 -1.697 1.00 0.00 O ATOM 315 NE2 GLN A 650 0.934 -2.120 -1.881 1.00 0.00 N ATOM 0 H GLN A 650 -2.503 -3.637 -5.969 1.00 0.00 H new ATOM 0 HA GLN A 650 -3.609 -2.586 -3.574 1.00 0.00 H new ATOM 0 HB2 GLN A 650 -1.084 -2.465 -5.125 1.00 0.00 H new ATOM 0 HB3 GLN A 650 -1.433 -1.001 -4.226 1.00 0.00 H new ATOM 0 HG2 GLN A 650 -1.965 -3.114 -2.430 1.00 0.00 H new ATOM 0 HG3 GLN A 650 -0.499 -3.582 -3.267 1.00 0.00 H new ATOM 0 HE21 GLN A 650 1.313 -2.986 -2.264 1.00 0.00 H new ATOM 0 HE22 GLN A 650 1.521 -1.518 -1.304 1.00 0.00 H new ATOM 324 N TRP A 651 -4.184 -0.913 -6.226 1.00 0.00 N ATOM 325 CA TRP A 651 -4.805 0.292 -6.764 1.00 0.00 C ATOM 326 C TRP A 651 -5.717 -0.038 -7.942 1.00 0.00 C ATOM 327 O TRP A 651 -5.668 0.622 -8.981 1.00 0.00 O ATOM 328 CB TRP A 651 -3.730 1.291 -7.198 1.00 0.00 C ATOM 329 CG TRP A 651 -2.606 0.662 -7.964 1.00 0.00 C ATOM 330 CD1 TRP A 651 -1.681 -0.220 -7.484 1.00 0.00 C ATOM 331 CD2 TRP A 651 -2.287 0.867 -9.345 1.00 0.00 C ATOM 332 NE1 TRP A 651 -0.807 -0.576 -8.483 1.00 0.00 N ATOM 333 CE2 TRP A 651 -1.158 0.078 -9.634 1.00 0.00 C ATOM 334 CE3 TRP A 651 -2.847 1.641 -10.365 1.00 0.00 C ATOM 335 CZ2 TRP A 651 -0.580 0.041 -10.901 1.00 0.00 C ATOM 336 CZ3 TRP A 651 -2.272 1.604 -11.622 1.00 0.00 C ATOM 337 CH2 TRP A 651 -1.149 0.808 -11.880 1.00 0.00 C ATOM 0 H TRP A 651 -4.094 -1.679 -6.894 1.00 0.00 H new ATOM 0 HA TRP A 651 -5.413 0.739 -5.977 1.00 0.00 H new ATOM 0 HB2 TRP A 651 -4.190 2.064 -7.813 1.00 0.00 H new ATOM 0 HB3 TRP A 651 -3.326 1.785 -6.314 1.00 0.00 H new ATOM 0 HD1 TRP A 651 -1.642 -0.585 -6.468 1.00 0.00 H new ATOM 0 HE1 TRP A 651 -0.024 -1.222 -8.383 1.00 0.00 H new ATOM 0 HE3 TRP A 651 -3.713 2.257 -10.175 1.00 0.00 H new ATOM 0 HZ2 TRP A 651 0.286 -0.571 -11.103 1.00 0.00 H new ATOM 0 HZ3 TRP A 651 -2.696 2.199 -12.418 1.00 0.00 H new ATOM 0 HH2 TRP A 651 -0.723 0.800 -12.873 1.00 0.00 H new ATOM 348 N ILE A 652 -6.553 -1.057 -7.774 1.00 0.00 N ATOM 349 CA ILE A 652 -7.478 -1.462 -8.834 1.00 0.00 C ATOM 350 C ILE A 652 -8.597 -0.435 -9.001 1.00 0.00 C ATOM 351 O ILE A 652 -8.741 0.171 -10.063 1.00 0.00 O ATOM 352 CB ILE A 652 -8.112 -2.858 -8.587 1.00 0.00 C ATOM 353 CG1 ILE A 652 -7.575 -3.499 -7.301 1.00 0.00 C ATOM 354 CG2 ILE A 652 -7.854 -3.767 -9.781 1.00 0.00 C ATOM 355 CD1 ILE A 652 -7.999 -4.941 -7.112 1.00 0.00 C ATOM 0 H ILE A 652 -6.612 -1.616 -6.923 1.00 0.00 H new ATOM 0 HA ILE A 652 -6.880 -1.521 -9.743 1.00 0.00 H new ATOM 0 HB ILE A 652 -9.187 -2.724 -8.466 1.00 0.00 H new ATOM 0 HG12 ILE A 652 -6.486 -3.448 -7.308 1.00 0.00 H new ATOM 0 HG13 ILE A 652 -7.915 -2.915 -6.446 1.00 0.00 H new ATOM 0 HG21 ILE A 652 -8.302 -4.744 -9.598 1.00 0.00 H new ATOM 0 HG22 ILE A 652 -8.295 -3.327 -10.675 1.00 0.00 H new ATOM 0 HG23 ILE A 652 -6.780 -3.882 -9.925 1.00 0.00 H new ATOM 0 HD11 ILE A 652 -7.580 -5.324 -6.181 1.00 0.00 H new ATOM 0 HD12 ILE A 652 -9.087 -4.998 -7.071 1.00 0.00 H new ATOM 0 HD13 ILE A 652 -7.635 -5.540 -7.947 1.00 0.00 H new ATOM 367 N PRO A 653 -9.410 -0.226 -7.950 1.00 0.00 N ATOM 368 CA PRO A 653 -10.523 0.731 -7.985 1.00 0.00 C ATOM 369 C PRO A 653 -10.062 2.185 -7.926 1.00 0.00 C ATOM 370 O PRO A 653 -10.880 3.103 -7.979 1.00 0.00 O ATOM 371 CB PRO A 653 -11.318 0.388 -6.727 1.00 0.00 C ATOM 372 CG PRO A 653 -10.310 -0.178 -5.790 1.00 0.00 C ATOM 373 CD PRO A 653 -9.313 -0.910 -6.645 1.00 0.00 C ATOM 0 HA PRO A 653 -11.088 0.651 -8.914 1.00 0.00 H new ATOM 0 HB2 PRO A 653 -11.797 1.272 -6.307 1.00 0.00 H new ATOM 0 HB3 PRO A 653 -12.108 -0.331 -6.941 1.00 0.00 H new ATOM 0 HG2 PRO A 653 -9.826 0.611 -5.215 1.00 0.00 H new ATOM 0 HG3 PRO A 653 -10.779 -0.852 -5.074 1.00 0.00 H new ATOM 0 HD2 PRO A 653 -8.306 -0.846 -6.232 1.00 0.00 H new ATOM 0 HD3 PRO A 653 -9.556 -1.969 -6.728 1.00 0.00 H new ATOM 381 N ALA A 654 -8.753 2.395 -7.803 1.00 0.00 N ATOM 382 CA ALA A 654 -8.201 3.742 -7.722 1.00 0.00 C ATOM 383 C ALA A 654 -8.510 4.362 -6.365 1.00 0.00 C ATOM 384 O ALA A 654 -9.559 4.978 -6.174 1.00 0.00 O ATOM 385 CB ALA A 654 -8.744 4.615 -8.845 1.00 0.00 C ATOM 0 H ALA A 654 -8.058 1.650 -7.757 1.00 0.00 H new ATOM 0 HA ALA A 654 -7.119 3.677 -7.835 1.00 0.00 H new ATOM 0 HB1 ALA A 654 -8.319 5.616 -8.766 1.00 0.00 H new ATOM 0 HB2 ALA A 654 -8.472 4.181 -9.807 1.00 0.00 H new ATOM 0 HB3 ALA A 654 -9.830 4.674 -8.767 1.00 0.00 H new ATOM 391 N GLY A 655 -7.594 4.182 -5.423 1.00 0.00 N ATOM 392 CA GLY A 655 -7.783 4.712 -4.086 1.00 0.00 C ATOM 393 C GLY A 655 -8.168 3.633 -3.095 1.00 0.00 C ATOM 394 O GLY A 655 -9.129 3.783 -2.340 1.00 0.00 O ATOM 0 H GLY A 655 -6.719 3.676 -5.561 1.00 0.00 H new ATOM 0 HA2 GLY A 655 -6.864 5.196 -3.755 1.00 0.00 H new ATOM 0 HA3 GLY A 655 -8.558 5.478 -4.106 1.00 0.00 H new ATOM 398 N ILE A 656 -7.413 2.537 -3.102 1.00 0.00 N ATOM 399 CA ILE A 656 -7.670 1.416 -2.204 1.00 0.00 C ATOM 400 C ILE A 656 -6.532 1.222 -1.200 1.00 0.00 C ATOM 401 O ILE A 656 -6.769 0.928 -0.028 1.00 0.00 O ATOM 402 CB ILE A 656 -7.859 0.117 -3.003 1.00 0.00 C ATOM 403 CG1 ILE A 656 -8.274 -1.032 -2.082 1.00 0.00 C ATOM 404 CG2 ILE A 656 -6.581 -0.225 -3.747 1.00 0.00 C ATOM 405 CD1 ILE A 656 -9.598 -0.803 -1.388 1.00 0.00 C ATOM 0 H ILE A 656 -6.615 2.402 -3.723 1.00 0.00 H new ATOM 0 HA ILE A 656 -8.583 1.649 -1.655 1.00 0.00 H new ATOM 0 HB ILE A 656 -8.657 0.268 -3.730 1.00 0.00 H new ATOM 0 HG12 ILE A 656 -8.333 -1.951 -2.665 1.00 0.00 H new ATOM 0 HG13 ILE A 656 -7.500 -1.181 -1.329 1.00 0.00 H new ATOM 0 HG21 ILE A 656 -6.724 -1.147 -4.311 1.00 0.00 H new ATOM 0 HG22 ILE A 656 -6.331 0.585 -4.433 1.00 0.00 H new ATOM 0 HG23 ILE A 656 -5.769 -0.359 -3.033 1.00 0.00 H new ATOM 0 HD11 ILE A 656 -9.828 -1.658 -0.752 1.00 0.00 H new ATOM 0 HD12 ILE A 656 -9.538 0.098 -0.777 1.00 0.00 H new ATOM 0 HD13 ILE A 656 -10.384 -0.684 -2.134 1.00 0.00 H new ATOM 417 N GLY A 657 -5.298 1.389 -1.669 1.00 0.00 N ATOM 418 CA GLY A 657 -4.144 1.231 -0.805 1.00 0.00 C ATOM 419 C GLY A 657 -3.092 2.281 -1.084 1.00 0.00 C ATOM 420 O GLY A 657 -2.767 3.092 -0.217 1.00 0.00 O ATOM 0 H GLY A 657 -5.078 1.632 -2.635 1.00 0.00 H new ATOM 0 HA2 GLY A 657 -4.457 1.297 0.237 1.00 0.00 H new ATOM 0 HA3 GLY A 657 -3.715 0.239 -0.947 1.00 0.00 H new ATOM 424 N VAL A 658 -2.576 2.278 -2.307 1.00 0.00 N ATOM 425 CA VAL A 658 -1.574 3.251 -2.713 1.00 0.00 C ATOM 426 C VAL A 658 -2.163 4.654 -2.640 1.00 0.00 C ATOM 427 O VAL A 658 -1.492 5.612 -2.260 1.00 0.00 O ATOM 428 CB VAL A 658 -1.065 2.959 -4.142 1.00 0.00 C ATOM 429 CG1 VAL A 658 -1.997 3.548 -5.194 1.00 0.00 C ATOM 430 CG2 VAL A 658 0.353 3.480 -4.321 1.00 0.00 C ATOM 0 H VAL A 658 -2.836 1.612 -3.034 1.00 0.00 H new ATOM 0 HA VAL A 658 -0.725 3.179 -2.033 1.00 0.00 H new ATOM 0 HB VAL A 658 -1.054 1.878 -4.280 1.00 0.00 H new ATOM 0 HG11 VAL A 658 -1.610 3.325 -6.188 1.00 0.00 H new ATOM 0 HG12 VAL A 658 -2.990 3.113 -5.085 1.00 0.00 H new ATOM 0 HG13 VAL A 658 -2.058 4.628 -5.062 1.00 0.00 H new ATOM 0 HG21 VAL A 658 0.694 3.265 -5.334 1.00 0.00 H new ATOM 0 HG22 VAL A 658 0.369 4.557 -4.154 1.00 0.00 H new ATOM 0 HG23 VAL A 658 1.013 2.992 -3.604 1.00 0.00 H new ATOM 440 N THR A 659 -3.438 4.747 -2.995 1.00 0.00 N ATOM 441 CA THR A 659 -4.165 6.007 -2.961 1.00 0.00 C ATOM 442 C THR A 659 -5.328 5.916 -1.971 1.00 0.00 C ATOM 443 O THR A 659 -5.871 6.932 -1.541 1.00 0.00 O ATOM 444 CB THR A 659 -4.679 6.363 -4.359 1.00 0.00 C ATOM 445 OG1 THR A 659 -3.598 6.634 -5.235 1.00 0.00 O ATOM 446 CG2 THR A 659 -5.595 7.569 -4.379 1.00 0.00 C ATOM 0 H THR A 659 -3.995 3.954 -3.313 1.00 0.00 H new ATOM 0 HA THR A 659 -3.487 6.795 -2.632 1.00 0.00 H new ATOM 0 HB THR A 659 -5.248 5.492 -4.684 1.00 0.00 H new ATOM 0 HG1 THR A 659 -3.945 6.858 -6.124 1.00 0.00 H new ATOM 0 HG21 THR A 659 -5.920 7.762 -5.401 1.00 0.00 H new ATOM 0 HG22 THR A 659 -6.465 7.375 -3.752 1.00 0.00 H new ATOM 0 HG23 THR A 659 -5.060 8.439 -3.998 1.00 0.00 H new ATOM 454 N GLY A 660 -5.710 4.688 -1.617 1.00 0.00 N ATOM 455 CA GLY A 660 -6.799 4.486 -0.685 1.00 0.00 C ATOM 456 C GLY A 660 -6.369 4.614 0.766 1.00 0.00 C ATOM 457 O GLY A 660 -6.911 5.428 1.514 1.00 0.00 O ATOM 0 H GLY A 660 -5.280 3.830 -1.963 1.00 0.00 H new ATOM 0 HA2 GLY A 660 -7.585 5.212 -0.891 1.00 0.00 H new ATOM 0 HA3 GLY A 660 -7.228 3.497 -0.845 1.00 0.00 H new ATOM 461 N VAL A 661 -5.394 3.801 1.164 1.00 0.00 N ATOM 462 CA VAL A 661 -4.885 3.813 2.532 1.00 0.00 C ATOM 463 C VAL A 661 -3.864 4.924 2.728 1.00 0.00 C ATOM 464 O VAL A 661 -4.050 5.823 3.546 1.00 0.00 O ATOM 465 CB VAL A 661 -4.240 2.463 2.905 1.00 0.00 C ATOM 466 CG1 VAL A 661 -3.820 2.453 4.367 1.00 0.00 C ATOM 467 CG2 VAL A 661 -5.193 1.315 2.610 1.00 0.00 C ATOM 0 H VAL A 661 -4.939 3.122 0.554 1.00 0.00 H new ATOM 0 HA VAL A 661 -5.739 3.990 3.185 1.00 0.00 H new ATOM 0 HB VAL A 661 -3.347 2.330 2.295 1.00 0.00 H new ATOM 0 HG11 VAL A 661 -3.367 1.491 4.609 1.00 0.00 H new ATOM 0 HG12 VAL A 661 -3.097 3.249 4.543 1.00 0.00 H new ATOM 0 HG13 VAL A 661 -4.695 2.611 4.998 1.00 0.00 H new ATOM 0 HG21 VAL A 661 -4.720 0.371 2.880 1.00 0.00 H new ATOM 0 HG22 VAL A 661 -6.107 1.442 3.191 1.00 0.00 H new ATOM 0 HG23 VAL A 661 -5.437 1.308 1.548 1.00 0.00 H new ATOM 477 N VAL A 662 -2.779 4.840 1.966 1.00 0.00 N ATOM 478 CA VAL A 662 -1.701 5.818 2.027 1.00 0.00 C ATOM 479 C VAL A 662 -2.235 7.245 2.098 1.00 0.00 C ATOM 480 O VAL A 662 -1.612 8.123 2.692 1.00 0.00 O ATOM 481 CB VAL A 662 -0.776 5.673 0.803 1.00 0.00 C ATOM 482 CG1 VAL A 662 0.104 6.904 0.624 1.00 0.00 C ATOM 483 CG2 VAL A 662 0.074 4.417 0.927 1.00 0.00 C ATOM 0 H VAL A 662 -2.623 4.093 1.290 1.00 0.00 H new ATOM 0 HA VAL A 662 -1.136 5.622 2.938 1.00 0.00 H new ATOM 0 HB VAL A 662 -1.403 5.583 -0.084 1.00 0.00 H new ATOM 0 HG11 VAL A 662 0.744 6.770 -0.248 1.00 0.00 H new ATOM 0 HG12 VAL A 662 -0.525 7.783 0.481 1.00 0.00 H new ATOM 0 HG13 VAL A 662 0.723 7.041 1.511 1.00 0.00 H new ATOM 0 HG21 VAL A 662 0.722 4.329 0.055 1.00 0.00 H new ATOM 0 HG22 VAL A 662 0.684 4.478 1.828 1.00 0.00 H new ATOM 0 HG23 VAL A 662 -0.575 3.543 0.987 1.00 0.00 H new ATOM 493 N ILE A 663 -3.384 7.468 1.486 1.00 0.00 N ATOM 494 CA ILE A 663 -3.993 8.786 1.477 1.00 0.00 C ATOM 495 C ILE A 663 -4.622 9.110 2.828 1.00 0.00 C ATOM 496 O ILE A 663 -4.574 10.249 3.291 1.00 0.00 O ATOM 497 CB ILE A 663 -5.041 8.883 0.352 1.00 0.00 C ATOM 498 CG1 ILE A 663 -5.105 10.309 -0.198 1.00 0.00 C ATOM 499 CG2 ILE A 663 -6.416 8.426 0.828 1.00 0.00 C ATOM 500 CD1 ILE A 663 -5.447 10.373 -1.671 1.00 0.00 C ATOM 0 H ILE A 663 -3.915 6.753 0.988 1.00 0.00 H new ATOM 0 HA ILE A 663 -3.210 9.521 1.289 1.00 0.00 H new ATOM 0 HB ILE A 663 -4.732 8.213 -0.451 1.00 0.00 H new ATOM 0 HG12 ILE A 663 -5.848 10.874 0.364 1.00 0.00 H new ATOM 0 HG13 ILE A 663 -4.144 10.796 -0.035 1.00 0.00 H new ATOM 0 HG21 ILE A 663 -7.130 8.508 0.009 1.00 0.00 H new ATOM 0 HG22 ILE A 663 -6.360 7.389 1.159 1.00 0.00 H new ATOM 0 HG23 ILE A 663 -6.741 9.054 1.657 1.00 0.00 H new ATOM 0 HD11 ILE A 663 -5.475 11.414 -1.993 1.00 0.00 H new ATOM 0 HD12 ILE A 663 -4.691 9.836 -2.244 1.00 0.00 H new ATOM 0 HD13 ILE A 663 -6.422 9.915 -1.838 1.00 0.00 H new ATOM 512 N ALA A 664 -5.202 8.095 3.457 1.00 0.00 N ATOM 513 CA ALA A 664 -5.832 8.260 4.760 1.00 0.00 C ATOM 514 C ALA A 664 -4.797 8.214 5.881 1.00 0.00 C ATOM 515 O ALA A 664 -5.012 8.767 6.959 1.00 0.00 O ATOM 516 CB ALA A 664 -6.890 7.186 4.971 1.00 0.00 C ATOM 0 H ALA A 664 -5.249 7.147 3.084 1.00 0.00 H new ATOM 0 HA ALA A 664 -6.311 9.239 4.785 1.00 0.00 H new ATOM 0 HB1 ALA A 664 -7.354 7.319 5.948 1.00 0.00 H new ATOM 0 HB2 ALA A 664 -7.650 7.267 4.194 1.00 0.00 H new ATOM 0 HB3 ALA A 664 -6.424 6.202 4.922 1.00 0.00 H new ATOM 522 N VAL A 665 -3.670 7.556 5.617 1.00 0.00 N ATOM 523 CA VAL A 665 -2.601 7.444 6.603 1.00 0.00 C ATOM 524 C VAL A 665 -1.707 8.675 6.554 1.00 0.00 C ATOM 525 O VAL A 665 -1.291 9.205 7.584 1.00 0.00 O ATOM 526 CB VAL A 665 -1.750 6.170 6.379 1.00 0.00 C ATOM 527 CG1 VAL A 665 -2.643 4.982 6.048 1.00 0.00 C ATOM 528 CG2 VAL A 665 -0.717 6.381 5.280 1.00 0.00 C ATOM 0 H VAL A 665 -3.475 7.093 4.729 1.00 0.00 H new ATOM 0 HA VAL A 665 -3.067 7.372 7.586 1.00 0.00 H new ATOM 0 HB VAL A 665 -1.216 5.959 7.305 1.00 0.00 H new ATOM 0 HG11 VAL A 665 -2.027 4.096 5.894 1.00 0.00 H new ATOM 0 HG12 VAL A 665 -3.334 4.805 6.872 1.00 0.00 H new ATOM 0 HG13 VAL A 665 -3.208 5.193 5.140 1.00 0.00 H new ATOM 0 HG21 VAL A 665 -0.136 5.469 5.147 1.00 0.00 H new ATOM 0 HG22 VAL A 665 -1.224 6.628 4.347 1.00 0.00 H new ATOM 0 HG23 VAL A 665 -0.051 7.198 5.558 1.00 0.00 H new ATOM 538 N ILE A 666 -1.427 9.121 5.338 1.00 0.00 N ATOM 539 CA ILE A 666 -0.596 10.286 5.113 1.00 0.00 C ATOM 540 C ILE A 666 -1.327 11.548 5.542 1.00 0.00 C ATOM 541 O ILE A 666 -0.722 12.478 6.066 1.00 0.00 O ATOM 542 CB ILE A 666 -0.221 10.396 3.625 1.00 0.00 C ATOM 543 CG1 ILE A 666 0.773 9.295 3.245 1.00 0.00 C ATOM 544 CG2 ILE A 666 0.351 11.769 3.305 1.00 0.00 C ATOM 545 CD1 ILE A 666 2.151 9.488 3.840 1.00 0.00 C ATOM 0 H ILE A 666 -1.771 8.683 4.483 1.00 0.00 H new ATOM 0 HA ILE A 666 0.312 10.177 5.706 1.00 0.00 H new ATOM 0 HB ILE A 666 -1.128 10.266 3.035 1.00 0.00 H new ATOM 0 HG12 ILE A 666 0.378 8.333 3.571 1.00 0.00 H new ATOM 0 HG13 ILE A 666 0.858 9.254 2.159 1.00 0.00 H new ATOM 0 HG21 ILE A 666 0.607 11.819 2.247 1.00 0.00 H new ATOM 0 HG22 ILE A 666 -0.390 12.535 3.535 1.00 0.00 H new ATOM 0 HG23 ILE A 666 1.246 11.939 3.903 1.00 0.00 H new ATOM 0 HD11 ILE A 666 2.800 8.670 3.527 1.00 0.00 H new ATOM 0 HD12 ILE A 666 2.567 10.434 3.494 1.00 0.00 H new ATOM 0 HD13 ILE A 666 2.079 9.499 4.928 1.00 0.00 H new ATOM 557 N ALA A 667 -2.636 11.568 5.311 1.00 0.00 N ATOM 558 CA ALA A 667 -3.465 12.712 5.669 1.00 0.00 C ATOM 559 C ALA A 667 -3.056 13.286 7.021 1.00 0.00 C ATOM 560 O ALA A 667 -3.109 14.496 7.237 1.00 0.00 O ATOM 561 CB ALA A 667 -4.926 12.300 5.679 1.00 0.00 C ATOM 0 H ALA A 667 -3.147 10.800 4.875 1.00 0.00 H new ATOM 0 HA ALA A 667 -3.321 13.494 4.924 1.00 0.00 H new ATOM 0 HB1 ALA A 667 -5.544 13.157 5.947 1.00 0.00 H new ATOM 0 HB2 ALA A 667 -5.210 11.943 4.689 1.00 0.00 H new ATOM 0 HB3 ALA A 667 -5.074 11.504 6.408 1.00 0.00 H new ATOM 567 N LEU A 668 -2.635 12.406 7.925 1.00 0.00 N ATOM 568 CA LEU A 668 -2.203 12.815 9.246 1.00 0.00 C ATOM 569 C LEU A 668 -0.737 13.236 9.232 1.00 0.00 C ATOM 570 O LEU A 668 -0.408 14.392 9.501 1.00 0.00 O ATOM 571 CB LEU A 668 -2.399 11.669 10.234 1.00 0.00 C ATOM 572 CG LEU A 668 -2.030 11.990 11.683 1.00 0.00 C ATOM 573 CD1 LEU A 668 -2.267 13.464 11.980 1.00 0.00 C ATOM 574 CD2 LEU A 668 -2.829 11.113 12.633 1.00 0.00 C ATOM 0 H LEU A 668 -2.586 11.401 7.760 1.00 0.00 H new ATOM 0 HA LEU A 668 -2.806 13.669 9.554 1.00 0.00 H new ATOM 0 HB2 LEU A 668 -3.443 11.357 10.202 1.00 0.00 H new ATOM 0 HB3 LEU A 668 -1.802 10.819 9.903 1.00 0.00 H new ATOM 0 HG LEU A 668 -0.970 11.782 11.829 1.00 0.00 H new ATOM 0 HD11 LEU A 668 -1.999 13.674 13.015 1.00 0.00 H new ATOM 0 HD12 LEU A 668 -1.653 14.072 11.316 1.00 0.00 H new ATOM 0 HD13 LEU A 668 -3.319 13.703 11.822 1.00 0.00 H new ATOM 0 HD21 LEU A 668 -2.558 11.350 13.662 1.00 0.00 H new ATOM 0 HD22 LEU A 668 -3.894 11.294 12.487 1.00 0.00 H new ATOM 0 HD23 LEU A 668 -2.609 10.064 12.432 1.00 0.00 H new ATOM 586 N PHE A 669 0.141 12.289 8.911 1.00 0.00 N ATOM 587 CA PHE A 669 1.575 12.558 8.855 1.00 0.00 C ATOM 588 C PHE A 669 1.865 13.759 7.964 1.00 0.00 C ATOM 589 O PHE A 669 2.873 14.442 8.132 1.00 0.00 O ATOM 590 CB PHE A 669 2.324 11.328 8.337 1.00 0.00 C ATOM 591 CG PHE A 669 3.806 11.382 8.579 1.00 0.00 C ATOM 592 CD1 PHE A 669 4.659 11.902 7.619 1.00 0.00 C ATOM 593 CD2 PHE A 669 4.345 10.914 9.767 1.00 0.00 C ATOM 594 CE1 PHE A 669 6.023 11.955 7.839 1.00 0.00 C ATOM 595 CE2 PHE A 669 5.707 10.963 9.992 1.00 0.00 C ATOM 596 CZ PHE A 669 6.547 11.485 9.027 1.00 0.00 C ATOM 0 H PHE A 669 -0.116 11.328 8.686 1.00 0.00 H new ATOM 0 HA PHE A 669 1.920 12.785 9.864 1.00 0.00 H new ATOM 0 HB2 PHE A 669 1.918 10.437 8.816 1.00 0.00 H new ATOM 0 HB3 PHE A 669 2.142 11.226 7.267 1.00 0.00 H new ATOM 0 HD1 PHE A 669 4.254 12.270 6.688 1.00 0.00 H new ATOM 0 HD2 PHE A 669 3.693 10.506 10.525 1.00 0.00 H new ATOM 0 HE1 PHE A 669 6.677 12.363 7.083 1.00 0.00 H new ATOM 0 HE2 PHE A 669 6.115 10.594 10.921 1.00 0.00 H new ATOM 0 HZ PHE A 669 7.612 11.525 9.202 1.00 0.00 H new ATOM 606 N ALA A 670 0.969 14.009 7.018 1.00 0.00 N ATOM 607 CA ALA A 670 1.115 15.123 6.098 1.00 0.00 C ATOM 608 C ALA A 670 0.895 16.456 6.807 1.00 0.00 C ATOM 609 O ALA A 670 1.393 17.489 6.363 1.00 0.00 O ATOM 610 CB ALA A 670 0.148 14.971 4.932 1.00 0.00 C ATOM 0 H ALA A 670 0.129 13.450 6.870 1.00 0.00 H new ATOM 0 HA ALA A 670 2.135 15.115 5.713 1.00 0.00 H new ATOM 0 HB1 ALA A 670 0.267 15.812 4.249 1.00 0.00 H new ATOM 0 HB2 ALA A 670 0.359 14.041 4.403 1.00 0.00 H new ATOM 0 HB3 ALA A 670 -0.875 14.950 5.308 1.00 0.00 H new ATOM 616 N ILE A 671 0.153 16.433 7.915 1.00 0.00 N ATOM 617 CA ILE A 671 -0.114 17.648 8.671 1.00 0.00 C ATOM 618 C ILE A 671 1.006 17.932 9.652 1.00 0.00 C ATOM 619 O ILE A 671 1.332 19.085 9.928 1.00 0.00 O ATOM 620 CB ILE A 671 -1.439 17.554 9.443 1.00 0.00 C ATOM 621 CG1 ILE A 671 -2.566 17.084 8.522 1.00 0.00 C ATOM 622 CG2 ILE A 671 -1.781 18.896 10.065 1.00 0.00 C ATOM 623 CD1 ILE A 671 -3.668 16.341 9.246 1.00 0.00 C ATOM 0 H ILE A 671 -0.270 15.590 8.304 1.00 0.00 H new ATOM 0 HA ILE A 671 -0.183 18.461 7.948 1.00 0.00 H new ATOM 0 HB ILE A 671 -1.324 16.821 10.242 1.00 0.00 H new ATOM 0 HG12 ILE A 671 -2.994 17.949 8.015 1.00 0.00 H new ATOM 0 HG13 ILE A 671 -2.148 16.437 7.751 1.00 0.00 H new ATOM 0 HG21 ILE A 671 -2.722 18.816 10.609 1.00 0.00 H new ATOM 0 HG22 ILE A 671 -0.988 19.191 10.753 1.00 0.00 H new ATOM 0 HG23 ILE A 671 -1.878 19.646 9.280 1.00 0.00 H new ATOM 0 HD11 ILE A 671 -4.433 16.038 8.531 1.00 0.00 H new ATOM 0 HD12 ILE A 671 -3.253 15.457 9.731 1.00 0.00 H new ATOM 0 HD13 ILE A 671 -4.113 16.992 9.998 1.00 0.00 H new ATOM 635 N ALA A 672 1.595 16.871 10.169 1.00 0.00 N ATOM 636 CA ALA A 672 2.689 16.992 11.113 1.00 0.00 C ATOM 637 C ALA A 672 3.878 17.676 10.460 1.00 0.00 C ATOM 638 O ALA A 672 4.619 18.420 11.099 1.00 0.00 O ATOM 639 CB ALA A 672 3.075 15.619 11.604 1.00 0.00 C ATOM 0 H ALA A 672 1.332 15.910 9.949 1.00 0.00 H new ATOM 0 HA ALA A 672 2.371 17.601 11.959 1.00 0.00 H new ATOM 0 HB1 ALA A 672 3.897 15.704 12.314 1.00 0.00 H new ATOM 0 HB2 ALA A 672 2.219 15.154 12.094 1.00 0.00 H new ATOM 0 HB3 ALA A 672 3.387 15.005 10.759 1.00 0.00 H new ATOM 645 N LYS A 673 4.045 17.418 9.174 1.00 0.00 N ATOM 646 CA LYS A 673 5.133 18.011 8.411 1.00 0.00 C ATOM 647 C LYS A 673 4.700 19.338 7.794 1.00 0.00 C ATOM 648 O LYS A 673 5.536 20.147 7.392 1.00 0.00 O ATOM 649 CB LYS A 673 5.626 17.053 7.320 1.00 0.00 C ATOM 650 CG LYS A 673 4.539 16.167 6.729 1.00 0.00 C ATOM 651 CD LYS A 673 4.634 16.108 5.215 1.00 0.00 C ATOM 652 CE LYS A 673 5.342 14.846 4.746 1.00 0.00 C ATOM 653 NZ LYS A 673 4.413 13.913 4.051 1.00 0.00 N ATOM 0 H LYS A 673 3.440 16.800 8.634 1.00 0.00 H new ATOM 0 HA LYS A 673 5.958 18.200 9.098 1.00 0.00 H new ATOM 0 HB2 LYS A 673 6.079 17.636 6.518 1.00 0.00 H new ATOM 0 HB3 LYS A 673 6.409 16.419 7.736 1.00 0.00 H new ATOM 0 HG2 LYS A 673 4.624 15.161 7.140 1.00 0.00 H new ATOM 0 HG3 LYS A 673 3.560 16.548 7.019 1.00 0.00 H new ATOM 0 HD2 LYS A 673 3.633 16.145 4.786 1.00 0.00 H new ATOM 0 HD3 LYS A 673 5.170 16.984 4.849 1.00 0.00 H new ATOM 0 HE2 LYS A 673 6.156 15.115 4.073 1.00 0.00 H new ATOM 0 HE3 LYS A 673 5.790 14.342 5.602 1.00 0.00 H new ATOM 0 HZ1 LYS A 673 4.934 13.066 3.747 1.00 0.00 H new ATOM 0 HZ2 LYS A 673 3.650 13.635 4.700 1.00 0.00 H new ATOM 0 HZ3 LYS A 673 4.005 14.385 3.219 1.00 0.00 H new ATOM 667 N PHE A 674 3.388 19.556 7.720 1.00 0.00 N ATOM 668 CA PHE A 674 2.851 20.786 7.149 1.00 0.00 C ATOM 669 C PHE A 674 2.639 21.843 8.226 1.00 0.00 C ATOM 670 O PHE A 674 2.798 23.038 7.977 1.00 0.00 O ATOM 671 CB PHE A 674 1.528 20.502 6.443 1.00 0.00 C ATOM 672 CG PHE A 674 1.095 21.595 5.509 1.00 0.00 C ATOM 673 CD1 PHE A 674 0.726 22.838 5.998 1.00 0.00 C ATOM 674 CD2 PHE A 674 1.055 21.378 4.141 1.00 0.00 C ATOM 675 CE1 PHE A 674 0.325 23.845 5.140 1.00 0.00 C ATOM 676 CE2 PHE A 674 0.656 22.381 3.278 1.00 0.00 C ATOM 677 CZ PHE A 674 0.290 23.616 3.778 1.00 0.00 C ATOM 0 H PHE A 674 2.681 18.898 8.048 1.00 0.00 H new ATOM 0 HA PHE A 674 3.574 21.167 6.428 1.00 0.00 H new ATOM 0 HB2 PHE A 674 1.618 19.572 5.882 1.00 0.00 H new ATOM 0 HB3 PHE A 674 0.752 20.348 7.193 1.00 0.00 H new ATOM 0 HD1 PHE A 674 0.752 23.022 7.062 1.00 0.00 H new ATOM 0 HD2 PHE A 674 1.339 20.414 3.745 1.00 0.00 H new ATOM 0 HE1 PHE A 674 0.040 24.809 5.534 1.00 0.00 H new ATOM 0 HE2 PHE A 674 0.630 22.200 2.214 1.00 0.00 H new ATOM 0 HZ PHE A 674 -0.023 24.401 3.105 1.00 0.00 H new ATOM 687 N VAL A 675 2.275 21.396 9.423 1.00 0.00 N ATOM 688 CA VAL A 675 2.036 22.307 10.535 1.00 0.00 C ATOM 689 C VAL A 675 3.281 22.459 11.405 1.00 0.00 C ATOM 690 O VAL A 675 3.350 23.350 12.253 1.00 0.00 O ATOM 691 CB VAL A 675 0.860 21.828 11.407 1.00 0.00 C ATOM 692 CG1 VAL A 675 0.569 22.827 12.517 1.00 0.00 C ATOM 693 CG2 VAL A 675 -0.376 21.598 10.552 1.00 0.00 C ATOM 0 H VAL A 675 2.139 20.410 9.647 1.00 0.00 H new ATOM 0 HA VAL A 675 1.786 23.276 10.103 1.00 0.00 H new ATOM 0 HB VAL A 675 1.139 20.881 11.870 1.00 0.00 H new ATOM 0 HG11 VAL A 675 -0.265 22.468 13.120 1.00 0.00 H new ATOM 0 HG12 VAL A 675 1.451 22.938 13.147 1.00 0.00 H new ATOM 0 HG13 VAL A 675 0.312 23.792 12.080 1.00 0.00 H new ATOM 0 HG21 VAL A 675 -1.198 21.260 11.184 1.00 0.00 H new ATOM 0 HG22 VAL A 675 -0.656 22.529 10.060 1.00 0.00 H new ATOM 0 HG23 VAL A 675 -0.162 20.840 9.799 1.00 0.00 H new ATOM 703 N PHE A 676 4.266 21.592 11.190 1.00 0.00 N ATOM 704 CA PHE A 676 5.506 21.644 11.958 1.00 0.00 C ATOM 705 C PHE A 676 6.718 21.554 11.037 1.00 0.00 C ATOM 706 O PHE A 676 7.474 22.545 10.956 1.00 0.00 O ATOM 707 CB PHE A 676 5.553 20.515 12.991 1.00 0.00 C ATOM 708 CG PHE A 676 4.261 20.311 13.731 1.00 0.00 C ATOM 709 CD1 PHE A 676 3.142 19.813 13.082 1.00 0.00 C ATOM 710 CD2 PHE A 676 4.168 20.611 15.081 1.00 0.00 C ATOM 711 CE1 PHE A 676 1.956 19.618 13.765 1.00 0.00 C ATOM 712 CE2 PHE A 676 2.984 20.420 15.769 1.00 0.00 C ATOM 713 CZ PHE A 676 1.877 19.923 15.109 1.00 0.00 C ATOM 714 OXT PHE A 676 6.903 20.492 10.406 1.00 0.00 O ATOM 0 H PHE A 676 4.230 20.848 10.493 1.00 0.00 H new ATOM 0 HA PHE A 676 5.534 22.600 12.481 1.00 0.00 H new ATOM 0 HB2 PHE A 676 5.822 19.586 12.488 1.00 0.00 H new ATOM 0 HB3 PHE A 676 6.343 20.728 13.711 1.00 0.00 H new ATOM 0 HD1 PHE A 676 3.197 19.574 12.030 1.00 0.00 H new ATOM 0 HD2 PHE A 676 5.031 20.999 15.602 1.00 0.00 H new ATOM 0 HE1 PHE A 676 1.092 19.227 13.248 1.00 0.00 H new ATOM 0 HE2 PHE A 676 2.925 20.659 16.821 1.00 0.00 H new ATOM 0 HZ PHE A 676 0.951 19.773 15.644 1.00 0.00 H new TER 724 PHE A 676