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 Set 1.1: A 641 ASN : amide:sc= -0.0983 X(o=-0.41,f=-0.44) USER MOD Set 1.2: A 643 ASN : amide:sc= -0.312 K(o=-0.41,f=-4.3!) USER MOD Single : A 631 SER OG : rot 180:sc= 0 USER MOD Single : A 633 LYS NZ :NH3+ 166:sc= -0.791 (180deg=-0.984) USER MOD Single : A 634 THR OG1 : rot 180:sc= -0.567 USER MOD Single : A 638 GLN : amide:sc= 0 X(o=0,f=-0.28) USER MOD Single : A 646 THR OG1 : rot -51:sc= 0.232 USER MOD Single : A 650 GLN : amide:sc= -0.0684 K(o=-0.068,f=-1.6!) USER MOD Single : A 659 THR OG1 : rot 180:sc=-0.00703 USER MOD Single : A 673 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 630 10.629 -20.303 4.177 1.00 0.00 N ATOM 2 CA GLY A 630 10.184 -19.226 3.250 1.00 0.00 C ATOM 3 C GLY A 630 11.311 -18.290 2.865 1.00 0.00 C ATOM 4 O GLY A 630 12.484 -18.601 3.073 1.00 0.00 O ATOM 0 HA2 GLY A 630 9.766 -19.676 2.349 1.00 0.00 H new ATOM 0 HA3 GLY A 630 9.385 -18.653 3.721 1.00 0.00 H new ATOM 10 N SER A 631 10.957 -17.139 2.302 1.00 0.00 N ATOM 11 CA SER A 631 11.950 -16.154 1.889 1.00 0.00 C ATOM 12 C SER A 631 11.629 -14.778 2.467 1.00 0.00 C ATOM 13 O SER A 631 12.483 -14.145 3.088 1.00 0.00 O ATOM 14 CB SER A 631 12.024 -16.081 0.362 1.00 0.00 C ATOM 15 OG SER A 631 13.125 -16.824 -0.131 1.00 0.00 O ATOM 0 H SER A 631 9.991 -16.866 2.122 1.00 0.00 H new ATOM 0 HA SER A 631 12.919 -16.469 2.275 1.00 0.00 H new ATOM 0 HB2 SER A 631 11.100 -16.466 -0.069 1.00 0.00 H new ATOM 0 HB3 SER A 631 12.113 -15.041 0.048 1.00 0.00 H new ATOM 0 HG SER A 631 13.149 -16.763 -1.109 1.00 0.00 H new ATOM 21 N ASP A 632 10.396 -14.319 2.265 1.00 0.00 N ATOM 22 CA ASP A 632 9.980 -13.019 2.778 1.00 0.00 C ATOM 23 C ASP A 632 8.637 -13.107 3.501 1.00 0.00 C ATOM 24 O ASP A 632 8.580 -13.433 4.687 1.00 0.00 O ATOM 25 CB ASP A 632 9.924 -11.985 1.651 1.00 0.00 C ATOM 26 CG ASP A 632 9.581 -10.594 2.152 1.00 0.00 C ATOM 27 OD1 ASP A 632 8.557 -10.449 2.852 1.00 0.00 O ATOM 28 OD2 ASP A 632 10.338 -9.650 1.845 1.00 0.00 O ATOM 0 H ASP A 632 9.673 -14.825 1.753 1.00 0.00 H new ATOM 0 HA ASP A 632 10.725 -12.696 3.505 1.00 0.00 H new ATOM 0 HB2 ASP A 632 10.887 -11.956 1.141 1.00 0.00 H new ATOM 0 HB3 ASP A 632 9.182 -12.295 0.915 1.00 0.00 H new ATOM 33 N LYS A 633 7.563 -12.805 2.785 1.00 0.00 N ATOM 34 CA LYS A 633 6.219 -12.837 3.352 1.00 0.00 C ATOM 35 C LYS A 633 5.902 -14.201 3.956 1.00 0.00 C ATOM 36 O LYS A 633 5.259 -14.289 5.002 1.00 0.00 O ATOM 37 CB LYS A 633 5.183 -12.488 2.282 1.00 0.00 C ATOM 38 CG LYS A 633 5.318 -13.307 1.007 1.00 0.00 C ATOM 39 CD LYS A 633 4.824 -12.533 -0.207 1.00 0.00 C ATOM 40 CE LYS A 633 3.583 -13.170 -0.815 1.00 0.00 C ATOM 41 NZ LYS A 633 3.705 -13.324 -2.291 1.00 0.00 N ATOM 0 H LYS A 633 7.596 -12.533 1.803 1.00 0.00 H new ATOM 0 HA LYS A 633 6.177 -12.095 4.149 1.00 0.00 H new ATOM 0 HB2 LYS A 633 4.185 -12.636 2.694 1.00 0.00 H new ATOM 0 HB3 LYS A 633 5.272 -11.430 2.035 1.00 0.00 H new ATOM 0 HG2 LYS A 633 6.361 -13.587 0.862 1.00 0.00 H new ATOM 0 HG3 LYS A 633 4.750 -14.232 1.106 1.00 0.00 H new ATOM 0 HD2 LYS A 633 4.601 -11.506 0.082 1.00 0.00 H new ATOM 0 HD3 LYS A 633 5.614 -12.489 -0.956 1.00 0.00 H new ATOM 0 HE2 LYS A 633 3.416 -14.147 -0.361 1.00 0.00 H new ATOM 0 HE3 LYS A 633 2.711 -12.558 -0.585 1.00 0.00 H new ATOM 0 HZ1 LYS A 633 2.962 -13.964 -2.636 1.00 0.00 H new ATOM 0 HZ2 LYS A 633 3.600 -12.395 -2.747 1.00 0.00 H new ATOM 0 HZ3 LYS A 633 4.638 -13.720 -2.523 1.00 0.00 H new ATOM 55 N THR A 634 6.358 -15.263 3.300 1.00 0.00 N ATOM 56 CA THR A 634 6.114 -16.618 3.795 1.00 0.00 C ATOM 57 C THR A 634 6.861 -17.667 2.991 1.00 0.00 C ATOM 58 O THR A 634 7.196 -18.738 3.495 1.00 0.00 O ATOM 59 CB THR A 634 4.615 -16.930 3.808 1.00 0.00 C ATOM 60 OG1 THR A 634 3.879 -15.909 3.152 1.00 0.00 O ATOM 61 CG2 THR A 634 4.049 -17.088 5.204 1.00 0.00 C ATOM 0 H THR A 634 6.893 -15.216 2.433 1.00 0.00 H new ATOM 0 HA THR A 634 6.494 -16.655 4.816 1.00 0.00 H new ATOM 0 HB THR A 634 4.514 -17.881 3.284 1.00 0.00 H new ATOM 0 HG1 THR A 634 2.924 -16.130 3.171 1.00 0.00 H new ATOM 0 HG21 THR A 634 2.983 -17.308 5.142 1.00 0.00 H new ATOM 0 HG22 THR A 634 4.559 -17.906 5.713 1.00 0.00 H new ATOM 0 HG23 THR A 634 4.197 -16.164 5.763 1.00 0.00 H new ATOM 69 N LEU A 635 7.121 -17.339 1.751 1.00 0.00 N ATOM 70 CA LEU A 635 7.840 -18.227 0.845 1.00 0.00 C ATOM 71 C LEU A 635 7.964 -17.621 -0.546 1.00 0.00 C ATOM 72 O LEU A 635 9.072 -17.417 -1.042 1.00 0.00 O ATOM 73 CB LEU A 635 7.174 -19.605 0.771 1.00 0.00 C ATOM 74 CG LEU A 635 7.790 -20.574 -0.246 1.00 0.00 C ATOM 75 CD1 LEU A 635 7.265 -20.291 -1.645 1.00 0.00 C ATOM 76 CD2 LEU A 635 9.311 -20.486 -0.219 1.00 0.00 C ATOM 0 H LEU A 635 6.844 -16.451 1.332 1.00 0.00 H new ATOM 0 HA LEU A 635 8.844 -18.355 1.249 1.00 0.00 H new ATOM 0 HB2 LEU A 635 7.216 -20.065 1.758 1.00 0.00 H new ATOM 0 HB3 LEU A 635 6.120 -19.469 0.527 1.00 0.00 H new ATOM 0 HG LEU A 635 7.499 -21.587 0.031 1.00 0.00 H new ATOM 0 HD11 LEU A 635 7.715 -20.990 -2.351 1.00 0.00 H new ATOM 0 HD12 LEU A 635 6.182 -20.409 -1.658 1.00 0.00 H new ATOM 0 HD13 LEU A 635 7.522 -19.271 -1.931 1.00 0.00 H new ATOM 0 HD21 LEU A 635 9.729 -21.181 -0.947 1.00 0.00 H new ATOM 0 HD22 LEU A 635 9.621 -19.471 -0.467 1.00 0.00 H new ATOM 0 HD23 LEU A 635 9.673 -20.743 0.777 1.00 0.00 H new ATOM 88 N PRO A 636 6.836 -17.308 -1.198 1.00 0.00 N ATOM 89 CA PRO A 636 6.859 -16.710 -2.528 1.00 0.00 C ATOM 90 C PRO A 636 7.645 -15.407 -2.517 1.00 0.00 C ATOM 91 O PRO A 636 8.121 -14.944 -3.553 1.00 0.00 O ATOM 92 CB PRO A 636 5.382 -16.466 -2.864 1.00 0.00 C ATOM 93 CG PRO A 636 4.640 -16.611 -1.576 1.00 0.00 C ATOM 94 CD PRO A 636 5.474 -17.492 -0.686 1.00 0.00 C ATOM 0 HA PRO A 636 7.346 -17.348 -3.266 1.00 0.00 H new ATOM 0 HB2 PRO A 636 5.237 -15.473 -3.289 1.00 0.00 H new ATOM 0 HB3 PRO A 636 5.026 -17.184 -3.603 1.00 0.00 H new ATOM 0 HG2 PRO A 636 4.477 -15.638 -1.113 1.00 0.00 H new ATOM 0 HG3 PRO A 636 3.658 -17.052 -1.744 1.00 0.00 H new ATOM 0 HD2 PRO A 636 5.395 -17.195 0.360 1.00 0.00 H new ATOM 0 HD3 PRO A 636 5.160 -18.534 -0.746 1.00 0.00 H new ATOM 102 N ASP A 637 7.792 -14.841 -1.315 1.00 0.00 N ATOM 103 CA ASP A 637 8.538 -13.603 -1.107 1.00 0.00 C ATOM 104 C ASP A 637 8.419 -12.647 -2.290 1.00 0.00 C ATOM 105 O ASP A 637 9.370 -11.953 -2.648 1.00 0.00 O ATOM 106 CB ASP A 637 9.998 -13.936 -0.822 1.00 0.00 C ATOM 107 CG ASP A 637 10.795 -14.238 -2.078 1.00 0.00 C ATOM 108 OD1 ASP A 637 11.607 -13.381 -2.486 1.00 0.00 O ATOM 109 OD2 ASP A 637 10.607 -15.331 -2.653 1.00 0.00 O ATOM 0 H ASP A 637 7.395 -15.231 -0.460 1.00 0.00 H new ATOM 0 HA ASP A 637 8.105 -13.087 -0.250 1.00 0.00 H new ATOM 0 HB2 ASP A 637 10.460 -13.099 -0.298 1.00 0.00 H new ATOM 0 HB3 ASP A 637 10.045 -14.796 -0.153 1.00 0.00 H new ATOM 114 N GLN A 638 7.238 -12.621 -2.881 1.00 0.00 N ATOM 115 CA GLN A 638 6.961 -11.757 -4.022 1.00 0.00 C ATOM 116 C GLN A 638 7.991 -11.959 -5.129 1.00 0.00 C ATOM 117 O GLN A 638 9.002 -11.257 -5.187 1.00 0.00 O ATOM 118 CB GLN A 638 6.946 -10.295 -3.579 1.00 0.00 C ATOM 119 CG GLN A 638 5.766 -9.943 -2.687 1.00 0.00 C ATOM 120 CD GLN A 638 5.809 -8.508 -2.201 1.00 0.00 C ATOM 121 OE1 GLN A 638 6.186 -7.600 -2.942 1.00 0.00 O ATOM 122 NE2 GLN A 638 5.422 -8.296 -0.948 1.00 0.00 N ATOM 0 H GLN A 638 6.446 -13.193 -2.588 1.00 0.00 H new ATOM 0 HA GLN A 638 5.981 -12.023 -4.419 1.00 0.00 H new ATOM 0 HB2 GLN A 638 7.872 -10.075 -3.047 1.00 0.00 H new ATOM 0 HB3 GLN A 638 6.927 -9.656 -4.462 1.00 0.00 H new ATOM 0 HG2 GLN A 638 4.839 -10.109 -3.235 1.00 0.00 H new ATOM 0 HG3 GLN A 638 5.753 -10.613 -1.828 1.00 0.00 H new ATOM 0 HE21 GLN A 638 5.117 -9.078 -0.369 1.00 0.00 H new ATOM 0 HE22 GLN A 638 5.430 -7.351 -0.565 1.00 0.00 H new ATOM 131 N GLY A 639 7.727 -12.921 -6.007 1.00 0.00 N ATOM 132 CA GLY A 639 8.639 -13.197 -7.102 1.00 0.00 C ATOM 133 C GLY A 639 7.932 -13.779 -8.310 1.00 0.00 C ATOM 134 O GLY A 639 8.161 -13.346 -9.440 1.00 0.00 O ATOM 0 H GLY A 639 6.898 -13.514 -5.980 1.00 0.00 H new ATOM 0 HA2 GLY A 639 9.146 -12.276 -7.390 1.00 0.00 H new ATOM 0 HA3 GLY A 639 9.408 -13.892 -6.765 1.00 0.00 H new ATOM 138 N ASP A 640 7.071 -14.763 -8.073 1.00 0.00 N ATOM 139 CA ASP A 640 6.327 -15.406 -9.150 1.00 0.00 C ATOM 140 C ASP A 640 4.920 -14.828 -9.260 1.00 0.00 C ATOM 141 O ASP A 640 4.347 -14.767 -10.348 1.00 0.00 O ATOM 142 CB ASP A 640 6.254 -16.916 -8.918 1.00 0.00 C ATOM 143 CG ASP A 640 6.366 -17.706 -10.207 1.00 0.00 C ATOM 144 OD1 ASP A 640 7.460 -17.708 -10.809 1.00 0.00 O ATOM 145 OD2 ASP A 640 5.358 -18.322 -10.615 1.00 0.00 O ATOM 0 H ASP A 640 6.871 -15.133 -7.144 1.00 0.00 H new ATOM 0 HA ASP A 640 6.853 -15.215 -10.085 1.00 0.00 H new ATOM 0 HB2 ASP A 640 7.054 -17.216 -8.241 1.00 0.00 H new ATOM 0 HB3 ASP A 640 5.312 -17.160 -8.426 1.00 0.00 H new ATOM 150 N ASN A 641 4.368 -14.406 -8.127 1.00 0.00 N ATOM 151 CA ASN A 641 3.027 -13.833 -8.097 1.00 0.00 C ATOM 152 C ASN A 641 2.826 -12.982 -6.846 1.00 0.00 C ATOM 153 O ASN A 641 2.283 -13.451 -5.846 1.00 0.00 O ATOM 154 CB ASN A 641 1.975 -14.942 -8.151 1.00 0.00 C ATOM 155 CG ASN A 641 1.476 -15.197 -9.559 1.00 0.00 C ATOM 156 OD1 ASN A 641 1.707 -16.264 -10.129 1.00 0.00 O ATOM 157 ND2 ASN A 641 0.787 -14.216 -10.130 1.00 0.00 N ATOM 0 H ASN A 641 4.828 -14.450 -7.218 1.00 0.00 H new ATOM 0 HA ASN A 641 2.913 -13.192 -8.971 1.00 0.00 H new ATOM 0 HB2 ASN A 641 2.399 -15.861 -7.747 1.00 0.00 H new ATOM 0 HB3 ASN A 641 1.133 -14.672 -7.513 1.00 0.00 H new ATOM 0 HD21 ASN A 641 0.426 -14.330 -11.077 1.00 0.00 H new ATOM 0 HD22 ASN A 641 0.619 -13.348 -9.621 1.00 0.00 H new ATOM 164 N ASP A 642 3.266 -11.730 -6.912 1.00 0.00 N ATOM 165 CA ASP A 642 3.136 -10.811 -5.787 1.00 0.00 C ATOM 166 C ASP A 642 1.881 -9.954 -5.922 1.00 0.00 C ATOM 167 O ASP A 642 1.321 -9.496 -4.928 1.00 0.00 O ATOM 168 CB ASP A 642 4.370 -9.913 -5.695 1.00 0.00 C ATOM 169 CG ASP A 642 4.630 -9.155 -6.982 1.00 0.00 C ATOM 170 OD1 ASP A 642 4.399 -7.928 -7.005 1.00 0.00 O ATOM 171 OD2 ASP A 642 5.065 -9.788 -7.966 1.00 0.00 O ATOM 0 H ASP A 642 3.716 -11.328 -7.734 1.00 0.00 H new ATOM 0 HA ASP A 642 3.052 -11.403 -4.875 1.00 0.00 H new ATOM 0 HB2 ASP A 642 4.239 -9.203 -4.878 1.00 0.00 H new ATOM 0 HB3 ASP A 642 5.241 -10.521 -5.452 1.00 0.00 H new ATOM 176 N ASN A 643 1.447 -9.742 -7.157 1.00 0.00 N ATOM 177 CA ASN A 643 0.262 -8.938 -7.430 1.00 0.00 C ATOM 178 C ASN A 643 -1.008 -9.585 -6.880 1.00 0.00 C ATOM 179 O ASN A 643 -2.019 -8.910 -6.683 1.00 0.00 O ATOM 180 CB ASN A 643 0.120 -8.721 -8.933 1.00 0.00 C ATOM 181 CG ASN A 643 -0.101 -10.018 -9.688 1.00 0.00 C ATOM 182 OD1 ASN A 643 0.351 -11.081 -9.264 1.00 0.00 O ATOM 183 ND2 ASN A 643 -0.799 -9.935 -10.815 1.00 0.00 N ATOM 0 H ASN A 643 1.900 -10.118 -7.990 1.00 0.00 H new ATOM 0 HA ASN A 643 0.390 -7.980 -6.926 1.00 0.00 H new ATOM 0 HB2 ASN A 643 -0.715 -8.047 -9.122 1.00 0.00 H new ATOM 0 HB3 ASN A 643 1.017 -8.231 -9.313 1.00 0.00 H new ATOM 0 HD21 ASN A 643 -0.979 -10.774 -11.366 1.00 0.00 H new ATOM 0 HD22 ASN A 643 -1.155 -9.032 -11.129 1.00 0.00 H new ATOM 190 N TRP A 644 -0.961 -10.892 -6.640 1.00 0.00 N ATOM 191 CA TRP A 644 -2.120 -11.617 -6.121 1.00 0.00 C ATOM 192 C TRP A 644 -2.737 -10.898 -4.922 1.00 0.00 C ATOM 193 O TRP A 644 -3.934 -11.024 -4.663 1.00 0.00 O ATOM 194 CB TRP A 644 -1.724 -13.041 -5.722 1.00 0.00 C ATOM 195 CG TRP A 644 -0.837 -13.090 -4.518 1.00 0.00 C ATOM 196 CD1 TRP A 644 0.294 -12.359 -4.314 1.00 0.00 C ATOM 197 CD2 TRP A 644 -1.008 -13.904 -3.352 1.00 0.00 C ATOM 198 NE1 TRP A 644 0.842 -12.667 -3.093 1.00 0.00 N ATOM 199 CE2 TRP A 644 0.061 -13.614 -2.482 1.00 0.00 C ATOM 200 CE3 TRP A 644 -1.959 -14.848 -2.958 1.00 0.00 C ATOM 201 CZ2 TRP A 644 0.204 -14.235 -1.244 1.00 0.00 C ATOM 202 CZ3 TRP A 644 -1.816 -15.464 -1.728 1.00 0.00 C ATOM 203 CH2 TRP A 644 -0.743 -15.155 -0.884 1.00 0.00 C ATOM 0 H TRP A 644 -0.136 -11.471 -6.796 1.00 0.00 H new ATOM 0 HA TRP A 644 -2.865 -11.659 -6.915 1.00 0.00 H new ATOM 0 HB2 TRP A 644 -2.626 -13.620 -5.525 1.00 0.00 H new ATOM 0 HB3 TRP A 644 -1.215 -13.518 -6.560 1.00 0.00 H new ATOM 0 HD1 TRP A 644 0.701 -11.641 -5.011 1.00 0.00 H new ATOM 0 HE1 TRP A 644 1.692 -12.258 -2.704 1.00 0.00 H new ATOM 0 HE3 TRP A 644 -2.791 -15.092 -3.602 1.00 0.00 H new ATOM 0 HZ2 TRP A 644 1.032 -13.999 -0.592 1.00 0.00 H new ATOM 0 HZ3 TRP A 644 -2.545 -16.196 -1.413 1.00 0.00 H new ATOM 0 HH2 TRP A 644 -0.661 -15.653 0.071 1.00 0.00 H new ATOM 214 N TRP A 645 -1.915 -10.151 -4.190 1.00 0.00 N ATOM 215 CA TRP A 645 -2.392 -9.427 -3.018 1.00 0.00 C ATOM 216 C TRP A 645 -1.622 -8.123 -2.809 1.00 0.00 C ATOM 217 O TRP A 645 -1.505 -7.639 -1.684 1.00 0.00 O ATOM 218 CB TRP A 645 -2.277 -10.308 -1.771 1.00 0.00 C ATOM 219 CG TRP A 645 -3.589 -10.548 -1.090 1.00 0.00 C ATOM 220 CD1 TRP A 645 -4.197 -11.753 -0.882 1.00 0.00 C ATOM 221 CD2 TRP A 645 -4.458 -9.557 -0.528 1.00 0.00 C ATOM 222 NE1 TRP A 645 -5.390 -11.572 -0.225 1.00 0.00 N ATOM 223 CE2 TRP A 645 -5.573 -10.234 0.004 1.00 0.00 C ATOM 224 CE3 TRP A 645 -4.402 -8.164 -0.422 1.00 0.00 C ATOM 225 CZ2 TRP A 645 -6.620 -9.564 0.631 1.00 0.00 C ATOM 226 CZ3 TRP A 645 -5.443 -7.502 0.202 1.00 0.00 C ATOM 227 CH2 TRP A 645 -6.539 -8.202 0.721 1.00 0.00 C ATOM 0 H TRP A 645 -0.921 -10.032 -4.387 1.00 0.00 H new ATOM 0 HA TRP A 645 -3.439 -9.174 -3.188 1.00 0.00 H new ATOM 0 HB2 TRP A 645 -1.841 -11.267 -2.051 1.00 0.00 H new ATOM 0 HB3 TRP A 645 -1.590 -9.839 -1.066 1.00 0.00 H new ATOM 0 HD1 TRP A 645 -3.798 -12.709 -1.189 1.00 0.00 H new ATOM 0 HE1 TRP A 645 -6.035 -12.314 0.048 1.00 0.00 H new ATOM 0 HE3 TRP A 645 -3.561 -7.615 -0.820 1.00 0.00 H new ATOM 0 HZ2 TRP A 645 -7.467 -10.101 1.032 1.00 0.00 H new ATOM 0 HZ3 TRP A 645 -5.410 -6.426 0.291 1.00 0.00 H new ATOM 0 HH2 TRP A 645 -7.336 -7.655 1.202 1.00 0.00 H new ATOM 238 N THR A 646 -1.105 -7.554 -3.895 1.00 0.00 N ATOM 239 CA THR A 646 -0.358 -6.302 -3.810 1.00 0.00 C ATOM 240 C THR A 646 0.028 -5.787 -5.195 1.00 0.00 C ATOM 241 O THR A 646 1.077 -5.164 -5.363 1.00 0.00 O ATOM 242 CB THR A 646 0.894 -6.483 -2.943 1.00 0.00 C ATOM 243 OG1 THR A 646 1.417 -5.226 -2.552 1.00 0.00 O ATOM 244 CG2 THR A 646 2.010 -7.248 -3.627 1.00 0.00 C ATOM 0 H THR A 646 -1.188 -7.936 -4.837 1.00 0.00 H new ATOM 0 HA THR A 646 -1.007 -5.560 -3.345 1.00 0.00 H new ATOM 0 HB THR A 646 0.559 -7.064 -2.084 1.00 0.00 H new ATOM 0 HG1 THR A 646 1.530 -4.658 -3.343 1.00 0.00 H new ATOM 0 HG21 THR A 646 2.860 -7.334 -2.950 1.00 0.00 H new ATOM 0 HG22 THR A 646 1.657 -8.244 -3.895 1.00 0.00 H new ATOM 0 HG23 THR A 646 2.316 -6.717 -4.528 1.00 0.00 H new ATOM 252 N GLY A 647 -0.822 -6.046 -6.183 1.00 0.00 N ATOM 253 CA GLY A 647 -0.543 -5.597 -7.533 1.00 0.00 C ATOM 254 C GLY A 647 -1.770 -5.037 -8.226 1.00 0.00 C ATOM 255 O GLY A 647 -2.029 -3.835 -8.170 1.00 0.00 O ATOM 0 H GLY A 647 -1.697 -6.558 -6.073 1.00 0.00 H new ATOM 0 HA2 GLY A 647 0.234 -4.833 -7.505 1.00 0.00 H new ATOM 0 HA3 GLY A 647 -0.150 -6.430 -8.115 1.00 0.00 H new ATOM 259 N TRP A 648 -2.524 -5.911 -8.886 1.00 0.00 N ATOM 260 CA TRP A 648 -3.727 -5.496 -9.596 1.00 0.00 C ATOM 261 C TRP A 648 -4.827 -5.085 -8.622 1.00 0.00 C ATOM 262 O TRP A 648 -5.654 -4.230 -8.934 1.00 0.00 O ATOM 263 CB TRP A 648 -4.225 -6.620 -10.509 1.00 0.00 C ATOM 264 CG TRP A 648 -4.518 -7.899 -9.785 1.00 0.00 C ATOM 265 CD1 TRP A 648 -3.617 -8.851 -9.402 1.00 0.00 C ATOM 266 CD2 TRP A 648 -5.803 -8.371 -9.363 1.00 0.00 C ATOM 267 NE1 TRP A 648 -4.262 -9.884 -8.766 1.00 0.00 N ATOM 268 CE2 TRP A 648 -5.605 -9.613 -8.729 1.00 0.00 C ATOM 269 CE3 TRP A 648 -7.102 -7.863 -9.457 1.00 0.00 C ATOM 270 CZ2 TRP A 648 -6.657 -10.352 -8.195 1.00 0.00 C ATOM 271 CZ3 TRP A 648 -8.145 -8.598 -8.926 1.00 0.00 C ATOM 272 CH2 TRP A 648 -7.917 -9.831 -8.301 1.00 0.00 C ATOM 0 H TRP A 648 -2.323 -6.909 -8.943 1.00 0.00 H new ATOM 0 HA TRP A 648 -3.472 -4.630 -10.207 1.00 0.00 H new ATOM 0 HB2 TRP A 648 -5.128 -6.287 -11.021 1.00 0.00 H new ATOM 0 HB3 TRP A 648 -3.476 -6.811 -11.277 1.00 0.00 H new ATOM 0 HD1 TRP A 648 -2.552 -8.799 -9.574 1.00 0.00 H new ATOM 0 HE1 TRP A 648 -3.814 -10.717 -8.384 1.00 0.00 H new ATOM 0 HE3 TRP A 648 -7.287 -6.913 -9.936 1.00 0.00 H new ATOM 0 HZ2 TRP A 648 -6.484 -11.303 -7.714 1.00 0.00 H new ATOM 0 HZ3 TRP A 648 -9.153 -8.215 -8.994 1.00 0.00 H new ATOM 0 HH2 TRP A 648 -8.753 -10.381 -7.895 1.00 0.00 H new ATOM 283 N ARG A 649 -4.822 -5.687 -7.437 1.00 0.00 N ATOM 284 CA ARG A 649 -5.811 -5.371 -6.415 1.00 0.00 C ATOM 285 C ARG A 649 -5.353 -4.180 -5.585 1.00 0.00 C ATOM 286 O ARG A 649 -6.144 -3.565 -4.870 1.00 0.00 O ATOM 287 CB ARG A 649 -6.048 -6.579 -5.505 1.00 0.00 C ATOM 288 CG ARG A 649 -6.099 -7.903 -6.247 1.00 0.00 C ATOM 289 CD ARG A 649 -5.976 -9.083 -5.296 1.00 0.00 C ATOM 290 NE ARG A 649 -7.278 -9.534 -4.808 1.00 0.00 N ATOM 291 CZ ARG A 649 -7.886 -9.032 -3.734 1.00 0.00 C ATOM 292 NH1 ARG A 649 -7.322 -8.056 -3.034 1.00 0.00 N ATOM 293 NH2 ARG A 649 -9.066 -9.508 -3.361 1.00 0.00 N ATOM 0 H ARG A 649 -4.143 -6.397 -7.162 1.00 0.00 H new ATOM 0 HA ARG A 649 -6.747 -5.117 -6.912 1.00 0.00 H new ATOM 0 HB2 ARG A 649 -5.255 -6.621 -4.759 1.00 0.00 H new ATOM 0 HB3 ARG A 649 -6.985 -6.438 -4.966 1.00 0.00 H new ATOM 0 HG2 ARG A 649 -7.036 -7.976 -6.799 1.00 0.00 H new ATOM 0 HG3 ARG A 649 -5.294 -7.941 -6.981 1.00 0.00 H new ATOM 0 HD2 ARG A 649 -5.475 -9.907 -5.804 1.00 0.00 H new ATOM 0 HD3 ARG A 649 -5.350 -8.802 -4.449 1.00 0.00 H new ATOM 0 HE ARG A 649 -7.750 -10.279 -5.321 1.00 0.00 H new ATOM 0 HH11 ARG A 649 -6.415 -7.684 -3.317 1.00 0.00 H new ATOM 0 HH12 ARG A 649 -7.795 -7.678 -2.213 1.00 0.00 H new ATOM 0 HH21 ARG A 649 -9.506 -10.257 -3.896 1.00 0.00 H new ATOM 0 HH22 ARG A 649 -9.534 -9.125 -2.539 1.00 0.00 H new ATOM 307 N GLN A 650 -4.065 -3.864 -5.681 1.00 0.00 N ATOM 308 CA GLN A 650 -3.496 -2.756 -4.939 1.00 0.00 C ATOM 309 C GLN A 650 -4.072 -1.427 -5.411 1.00 0.00 C ATOM 310 O GLN A 650 -4.075 -0.444 -4.670 1.00 0.00 O ATOM 311 CB GLN A 650 -1.975 -2.745 -5.087 1.00 0.00 C ATOM 312 CG GLN A 650 -1.290 -1.674 -4.254 1.00 0.00 C ATOM 313 CD GLN A 650 0.143 -1.430 -4.683 1.00 0.00 C ATOM 314 OE1 GLN A 650 0.558 -1.843 -5.766 1.00 0.00 O ATOM 315 NE2 GLN A 650 0.908 -0.755 -3.833 1.00 0.00 N ATOM 0 H GLN A 650 -3.398 -4.364 -6.269 1.00 0.00 H new ATOM 0 HA GLN A 650 -3.753 -2.888 -3.888 1.00 0.00 H new ATOM 0 HB2 GLN A 650 -1.584 -3.721 -4.801 1.00 0.00 H new ATOM 0 HB3 GLN A 650 -1.722 -2.595 -6.136 1.00 0.00 H new ATOM 0 HG2 GLN A 650 -1.852 -0.743 -4.332 1.00 0.00 H new ATOM 0 HG3 GLN A 650 -1.306 -1.969 -3.205 1.00 0.00 H new ATOM 0 HE21 GLN A 650 0.522 -0.431 -2.946 1.00 0.00 H new ATOM 0 HE22 GLN A 650 1.881 -0.560 -4.067 1.00 0.00 H new ATOM 324 N TRP A 651 -4.554 -1.401 -6.650 1.00 0.00 N ATOM 325 CA TRP A 651 -5.124 -0.188 -7.217 1.00 0.00 C ATOM 326 C TRP A 651 -6.012 -0.506 -8.417 1.00 0.00 C ATOM 327 O TRP A 651 -5.794 0.006 -9.516 1.00 0.00 O ATOM 328 CB TRP A 651 -4.008 0.774 -7.627 1.00 0.00 C ATOM 329 CG TRP A 651 -3.052 0.191 -8.622 1.00 0.00 C ATOM 330 CD1 TRP A 651 -2.400 -1.004 -8.530 1.00 0.00 C ATOM 331 CD2 TRP A 651 -2.636 0.782 -9.858 1.00 0.00 C ATOM 332 NE1 TRP A 651 -1.605 -1.194 -9.633 1.00 0.00 N ATOM 333 CE2 TRP A 651 -1.733 -0.112 -10.464 1.00 0.00 C ATOM 334 CE3 TRP A 651 -2.941 1.979 -10.513 1.00 0.00 C ATOM 335 CZ2 TRP A 651 -1.132 0.155 -11.691 1.00 0.00 C ATOM 336 CZ3 TRP A 651 -2.343 2.242 -11.731 1.00 0.00 C ATOM 337 CH2 TRP A 651 -1.448 1.333 -12.309 1.00 0.00 C ATOM 0 H TRP A 651 -4.560 -2.205 -7.278 1.00 0.00 H new ATOM 0 HA TRP A 651 -5.743 0.285 -6.455 1.00 0.00 H new ATOM 0 HB2 TRP A 651 -4.453 1.676 -8.048 1.00 0.00 H new ATOM 0 HB3 TRP A 651 -3.455 1.076 -6.738 1.00 0.00 H new ATOM 0 HD1 TRP A 651 -2.495 -1.699 -7.709 1.00 0.00 H new ATOM 0 HE1 TRP A 651 -1.015 -2.008 -9.806 1.00 0.00 H new ATOM 0 HE3 TRP A 651 -3.631 2.685 -10.075 1.00 0.00 H new ATOM 0 HZ2 TRP A 651 -0.441 -0.544 -12.139 1.00 0.00 H new ATOM 0 HZ3 TRP A 651 -2.570 3.164 -12.246 1.00 0.00 H new ATOM 0 HH2 TRP A 651 -0.998 1.567 -13.262 1.00 0.00 H new ATOM 348 N ILE A 652 -7.015 -1.353 -8.202 1.00 0.00 N ATOM 349 CA ILE A 652 -7.931 -1.730 -9.274 1.00 0.00 C ATOM 350 C ILE A 652 -9.033 -0.685 -9.488 1.00 0.00 C ATOM 351 O ILE A 652 -9.493 -0.496 -10.614 1.00 0.00 O ATOM 352 CB ILE A 652 -8.571 -3.118 -9.030 1.00 0.00 C ATOM 353 CG1 ILE A 652 -9.275 -3.603 -10.298 1.00 0.00 C ATOM 354 CG2 ILE A 652 -9.547 -3.085 -7.861 1.00 0.00 C ATOM 355 CD1 ILE A 652 -8.322 -4.007 -11.402 1.00 0.00 C ATOM 0 H ILE A 652 -7.213 -1.789 -7.301 1.00 0.00 H new ATOM 0 HA ILE A 652 -7.325 -1.782 -10.178 1.00 0.00 H new ATOM 0 HB ILE A 652 -7.773 -3.816 -8.775 1.00 0.00 H new ATOM 0 HG12 ILE A 652 -9.910 -4.453 -10.049 1.00 0.00 H new ATOM 0 HG13 ILE A 652 -9.930 -2.813 -10.665 1.00 0.00 H new ATOM 0 HG21 ILE A 652 -9.977 -4.076 -7.718 1.00 0.00 H new ATOM 0 HG22 ILE A 652 -9.020 -2.784 -6.955 1.00 0.00 H new ATOM 0 HG23 ILE A 652 -10.343 -2.371 -8.072 1.00 0.00 H new ATOM 0 HD11 ILE A 652 -8.891 -4.340 -12.270 1.00 0.00 H new ATOM 0 HD12 ILE A 652 -7.704 -3.153 -11.679 1.00 0.00 H new ATOM 0 HD13 ILE A 652 -7.684 -4.819 -11.053 1.00 0.00 H new ATOM 367 N PRO A 653 -9.485 0.009 -8.421 1.00 0.00 N ATOM 368 CA PRO A 653 -10.532 1.015 -8.523 1.00 0.00 C ATOM 369 C PRO A 653 -9.982 2.433 -8.649 1.00 0.00 C ATOM 370 O PRO A 653 -10.740 3.387 -8.826 1.00 0.00 O ATOM 371 CB PRO A 653 -11.247 0.851 -7.190 1.00 0.00 C ATOM 372 CG PRO A 653 -10.164 0.490 -6.223 1.00 0.00 C ATOM 373 CD PRO A 653 -9.032 -0.122 -7.024 1.00 0.00 C ATOM 0 HA PRO A 653 -11.156 0.882 -9.407 1.00 0.00 H new ATOM 0 HB2 PRO A 653 -11.751 1.771 -6.895 1.00 0.00 H new ATOM 0 HB3 PRO A 653 -12.008 0.073 -7.242 1.00 0.00 H new ATOM 0 HG2 PRO A 653 -9.820 1.373 -5.684 1.00 0.00 H new ATOM 0 HG3 PRO A 653 -10.533 -0.215 -5.478 1.00 0.00 H new ATOM 0 HD2 PRO A 653 -8.092 0.404 -6.856 1.00 0.00 H new ATOM 0 HD3 PRO A 653 -8.867 -1.165 -6.752 1.00 0.00 H new ATOM 381 N ALA A 654 -8.662 2.569 -8.540 1.00 0.00 N ATOM 382 CA ALA A 654 -8.016 3.874 -8.624 1.00 0.00 C ATOM 383 C ALA A 654 -8.225 4.656 -7.333 1.00 0.00 C ATOM 384 O ALA A 654 -9.203 5.389 -7.187 1.00 0.00 O ATOM 385 CB ALA A 654 -8.537 4.664 -9.816 1.00 0.00 C ATOM 0 H ALA A 654 -8.020 1.790 -8.393 1.00 0.00 H new ATOM 0 HA ALA A 654 -6.947 3.715 -8.765 1.00 0.00 H new ATOM 0 HB1 ALA A 654 -8.039 5.633 -9.856 1.00 0.00 H new ATOM 0 HB2 ALA A 654 -8.333 4.113 -10.734 1.00 0.00 H new ATOM 0 HB3 ALA A 654 -9.612 4.812 -9.713 1.00 0.00 H new ATOM 391 N GLY A 655 -7.301 4.483 -6.395 1.00 0.00 N ATOM 392 CA GLY A 655 -7.397 5.164 -5.117 1.00 0.00 C ATOM 393 C GLY A 655 -7.853 4.241 -4.005 1.00 0.00 C ATOM 394 O GLY A 655 -8.761 4.575 -3.243 1.00 0.00 O ATOM 0 H GLY A 655 -6.484 3.881 -6.497 1.00 0.00 H new ATOM 0 HA2 GLY A 655 -6.426 5.587 -4.860 1.00 0.00 H new ATOM 0 HA3 GLY A 655 -8.095 5.997 -5.203 1.00 0.00 H new ATOM 398 N ILE A 656 -7.220 3.075 -3.915 1.00 0.00 N ATOM 399 CA ILE A 656 -7.558 2.090 -2.891 1.00 0.00 C ATOM 400 C ILE A 656 -6.409 1.877 -1.904 1.00 0.00 C ATOM 401 O ILE A 656 -6.630 1.732 -0.703 1.00 0.00 O ATOM 402 CB ILE A 656 -7.914 0.743 -3.532 1.00 0.00 C ATOM 403 CG1 ILE A 656 -8.454 -0.233 -2.487 1.00 0.00 C ATOM 404 CG2 ILE A 656 -6.693 0.167 -4.223 1.00 0.00 C ATOM 405 CD1 ILE A 656 -9.728 0.238 -1.820 1.00 0.00 C ATOM 0 H ILE A 656 -6.468 2.788 -4.541 1.00 0.00 H new ATOM 0 HA ILE A 656 -8.418 2.483 -2.348 1.00 0.00 H new ATOM 0 HB ILE A 656 -8.698 0.903 -4.272 1.00 0.00 H new ATOM 0 HG12 ILE A 656 -8.637 -1.197 -2.962 1.00 0.00 H new ATOM 0 HG13 ILE A 656 -7.692 -0.394 -1.724 1.00 0.00 H new ATOM 0 HG21 ILE A 656 -6.950 -0.790 -4.677 1.00 0.00 H new ATOM 0 HG22 ILE A 656 -6.353 0.856 -4.996 1.00 0.00 H new ATOM 0 HG23 ILE A 656 -5.897 0.020 -3.493 1.00 0.00 H new ATOM 0 HD11 ILE A 656 -10.053 -0.504 -1.091 1.00 0.00 H new ATOM 0 HD12 ILE A 656 -9.545 1.187 -1.315 1.00 0.00 H new ATOM 0 HD13 ILE A 656 -10.505 0.371 -2.573 1.00 0.00 H new ATOM 417 N GLY A 657 -5.182 1.854 -2.422 1.00 0.00 N ATOM 418 CA GLY A 657 -4.022 1.653 -1.574 1.00 0.00 C ATOM 419 C GLY A 657 -2.928 2.654 -1.867 1.00 0.00 C ATOM 420 O GLY A 657 -2.529 3.424 -0.994 1.00 0.00 O ATOM 0 H GLY A 657 -4.973 1.971 -3.413 1.00 0.00 H new ATOM 0 HA2 GLY A 657 -4.318 1.735 -0.528 1.00 0.00 H new ATOM 0 HA3 GLY A 657 -3.638 0.643 -1.718 1.00 0.00 H new ATOM 424 N VAL A 658 -2.453 2.653 -3.106 1.00 0.00 N ATOM 425 CA VAL A 658 -1.410 3.576 -3.523 1.00 0.00 C ATOM 426 C VAL A 658 -1.899 5.012 -3.385 1.00 0.00 C ATOM 427 O VAL A 658 -1.156 5.903 -2.974 1.00 0.00 O ATOM 428 CB VAL A 658 -0.979 3.303 -4.979 1.00 0.00 C ATOM 429 CG1 VAL A 658 -1.968 3.904 -5.970 1.00 0.00 C ATOM 430 CG2 VAL A 658 0.427 3.829 -5.229 1.00 0.00 C ATOM 0 H VAL A 658 -2.775 2.022 -3.839 1.00 0.00 H new ATOM 0 HA VAL A 658 -0.545 3.427 -2.877 1.00 0.00 H new ATOM 0 HB VAL A 658 -0.974 2.224 -5.131 1.00 0.00 H new ATOM 0 HG11 VAL A 658 -1.637 3.695 -6.987 1.00 0.00 H new ATOM 0 HG12 VAL A 658 -2.953 3.466 -5.812 1.00 0.00 H new ATOM 0 HG13 VAL A 658 -2.023 4.982 -5.821 1.00 0.00 H new ATOM 0 HG21 VAL A 658 0.713 3.627 -6.261 1.00 0.00 H new ATOM 0 HG22 VAL A 658 0.451 4.904 -5.050 1.00 0.00 H new ATOM 0 HG23 VAL A 658 1.126 3.333 -4.555 1.00 0.00 H new ATOM 440 N THR A 659 -3.166 5.214 -3.719 1.00 0.00 N ATOM 441 CA THR A 659 -3.793 6.523 -3.623 1.00 0.00 C ATOM 442 C THR A 659 -4.983 6.470 -2.663 1.00 0.00 C ATOM 443 O THR A 659 -5.444 7.500 -2.174 1.00 0.00 O ATOM 444 CB THR A 659 -4.236 7.008 -5.007 1.00 0.00 C ATOM 445 OG1 THR A 659 -3.111 7.280 -5.824 1.00 0.00 O ATOM 446 CG2 THR A 659 -5.083 8.263 -4.967 1.00 0.00 C ATOM 0 H THR A 659 -3.784 4.479 -4.062 1.00 0.00 H new ATOM 0 HA THR A 659 -3.064 7.232 -3.231 1.00 0.00 H new ATOM 0 HB THR A 659 -4.840 6.197 -5.414 1.00 0.00 H new ATOM 0 HG1 THR A 659 -3.413 7.587 -6.704 1.00 0.00 H new ATOM 0 HG21 THR A 659 -5.360 8.548 -5.982 1.00 0.00 H new ATOM 0 HG22 THR A 659 -5.985 8.075 -4.384 1.00 0.00 H new ATOM 0 HG23 THR A 659 -4.515 9.071 -4.506 1.00 0.00 H new ATOM 454 N GLY A 660 -5.478 5.261 -2.396 1.00 0.00 N ATOM 455 CA GLY A 660 -6.599 5.100 -1.494 1.00 0.00 C ATOM 456 C GLY A 660 -6.180 5.097 -0.034 1.00 0.00 C ATOM 457 O GLY A 660 -6.683 5.884 0.767 1.00 0.00 O ATOM 0 H GLY A 660 -5.119 4.392 -2.791 1.00 0.00 H new ATOM 0 HA2 GLY A 660 -7.313 5.906 -1.661 1.00 0.00 H new ATOM 0 HA3 GLY A 660 -7.113 4.166 -1.722 1.00 0.00 H new ATOM 461 N VAL A 661 -5.257 4.203 0.307 1.00 0.00 N ATOM 462 CA VAL A 661 -4.759 4.083 1.673 1.00 0.00 C ATOM 463 C VAL A 661 -3.672 5.112 1.950 1.00 0.00 C ATOM 464 O VAL A 661 -3.807 5.957 2.834 1.00 0.00 O ATOM 465 CB VAL A 661 -4.211 2.666 1.952 1.00 0.00 C ATOM 466 CG1 VAL A 661 -3.599 2.583 3.344 1.00 0.00 C ATOM 467 CG2 VAL A 661 -5.313 1.628 1.788 1.00 0.00 C ATOM 0 H VAL A 661 -4.836 3.546 -0.350 1.00 0.00 H new ATOM 0 HA VAL A 661 -5.603 4.267 2.338 1.00 0.00 H new ATOM 0 HB VAL A 661 -3.426 2.456 1.226 1.00 0.00 H new ATOM 0 HG11 VAL A 661 -3.221 1.575 3.516 1.00 0.00 H new ATOM 0 HG12 VAL A 661 -2.779 3.297 3.424 1.00 0.00 H new ATOM 0 HG13 VAL A 661 -4.358 2.817 4.090 1.00 0.00 H new ATOM 0 HG21 VAL A 661 -4.910 0.635 1.988 1.00 0.00 H new ATOM 0 HG22 VAL A 661 -6.120 1.840 2.489 1.00 0.00 H new ATOM 0 HG23 VAL A 661 -5.699 1.665 0.769 1.00 0.00 H new ATOM 477 N VAL A 662 -2.590 5.023 1.182 1.00 0.00 N ATOM 478 CA VAL A 662 -1.458 5.930 1.319 1.00 0.00 C ATOM 479 C VAL A 662 -1.914 7.371 1.517 1.00 0.00 C ATOM 480 O VAL A 662 -1.255 8.156 2.197 1.00 0.00 O ATOM 481 CB VAL A 662 -0.551 5.845 0.076 1.00 0.00 C ATOM 482 CG1 VAL A 662 0.432 7.010 0.029 1.00 0.00 C ATOM 483 CG2 VAL A 662 0.189 4.517 0.049 1.00 0.00 C ATOM 0 H VAL A 662 -2.475 4.322 0.450 1.00 0.00 H new ATOM 0 HA VAL A 662 -0.899 5.623 2.203 1.00 0.00 H new ATOM 0 HB VAL A 662 -1.184 5.908 -0.809 1.00 0.00 H new ATOM 0 HG11 VAL A 662 1.058 6.922 -0.859 1.00 0.00 H new ATOM 0 HG12 VAL A 662 -0.119 7.950 -0.007 1.00 0.00 H new ATOM 0 HG13 VAL A 662 1.061 6.992 0.919 1.00 0.00 H new ATOM 0 HG21 VAL A 662 0.825 4.473 -0.835 1.00 0.00 H new ATOM 0 HG22 VAL A 662 0.804 4.425 0.944 1.00 0.00 H new ATOM 0 HG23 VAL A 662 -0.531 3.700 0.019 1.00 0.00 H new ATOM 493 N ILE A 663 -3.038 7.710 0.912 1.00 0.00 N ATOM 494 CA ILE A 663 -3.580 9.053 1.010 1.00 0.00 C ATOM 495 C ILE A 663 -4.239 9.283 2.367 1.00 0.00 C ATOM 496 O ILE A 663 -4.144 10.368 2.939 1.00 0.00 O ATOM 497 CB ILE A 663 -4.584 9.309 -0.132 1.00 0.00 C ATOM 498 CG1 ILE A 663 -4.537 10.774 -0.568 1.00 0.00 C ATOM 499 CG2 ILE A 663 -6.000 8.909 0.266 1.00 0.00 C ATOM 500 CD1 ILE A 663 -3.444 11.071 -1.571 1.00 0.00 C ATOM 0 H ILE A 663 -3.595 7.071 0.345 1.00 0.00 H new ATOM 0 HA ILE A 663 -2.756 9.760 0.916 1.00 0.00 H new ATOM 0 HB ILE A 663 -4.293 8.685 -0.977 1.00 0.00 H new ATOM 0 HG12 ILE A 663 -5.500 11.047 -1.000 1.00 0.00 H new ATOM 0 HG13 ILE A 663 -4.393 11.402 0.311 1.00 0.00 H new ATOM 0 HG21 ILE A 663 -6.680 9.104 -0.563 1.00 0.00 H new ATOM 0 HG22 ILE A 663 -6.023 7.847 0.512 1.00 0.00 H new ATOM 0 HG23 ILE A 663 -6.312 9.490 1.134 1.00 0.00 H new ATOM 0 HD11 ILE A 663 -3.470 12.128 -1.835 1.00 0.00 H new ATOM 0 HD12 ILE A 663 -2.475 10.830 -1.135 1.00 0.00 H new ATOM 0 HD13 ILE A 663 -3.599 10.469 -2.467 1.00 0.00 H new ATOM 512 N ALA A 664 -4.899 8.250 2.878 1.00 0.00 N ATOM 513 CA ALA A 664 -5.566 8.328 4.170 1.00 0.00 C ATOM 514 C ALA A 664 -4.577 8.115 5.314 1.00 0.00 C ATOM 515 O ALA A 664 -4.806 8.569 6.435 1.00 0.00 O ATOM 516 CB ALA A 664 -6.690 7.305 4.245 1.00 0.00 C ATOM 0 H ALA A 664 -4.986 7.346 2.414 1.00 0.00 H new ATOM 0 HA ALA A 664 -5.990 9.327 4.273 1.00 0.00 H new ATOM 0 HB1 ALA A 664 -7.180 7.374 5.216 1.00 0.00 H new ATOM 0 HB2 ALA A 664 -7.416 7.504 3.457 1.00 0.00 H new ATOM 0 HB3 ALA A 664 -6.280 6.303 4.116 1.00 0.00 H new ATOM 522 N VAL A 665 -3.474 7.427 5.024 1.00 0.00 N ATOM 523 CA VAL A 665 -2.453 7.165 6.031 1.00 0.00 C ATOM 524 C VAL A 665 -1.501 8.348 6.138 1.00 0.00 C ATOM 525 O VAL A 665 -1.116 8.763 7.231 1.00 0.00 O ATOM 526 CB VAL A 665 -1.653 5.879 5.714 1.00 0.00 C ATOM 527 CG1 VAL A 665 -2.586 4.765 5.263 1.00 0.00 C ATOM 528 CG2 VAL A 665 -0.585 6.140 4.659 1.00 0.00 C ATOM 0 H VAL A 665 -3.267 7.043 4.102 1.00 0.00 H new ATOM 0 HA VAL A 665 -2.963 7.020 6.983 1.00 0.00 H new ATOM 0 HB VAL A 665 -1.152 5.564 6.629 1.00 0.00 H new ATOM 0 HG11 VAL A 665 -2.004 3.869 5.045 1.00 0.00 H new ATOM 0 HG12 VAL A 665 -3.303 4.548 6.055 1.00 0.00 H new ATOM 0 HG13 VAL A 665 -3.120 5.078 4.366 1.00 0.00 H new ATOM 0 HG21 VAL A 665 -0.040 5.218 4.457 1.00 0.00 H new ATOM 0 HG22 VAL A 665 -1.058 6.490 3.741 1.00 0.00 H new ATOM 0 HG23 VAL A 665 0.108 6.899 5.022 1.00 0.00 H new ATOM 538 N ILE A 666 -1.138 8.886 4.982 1.00 0.00 N ATOM 539 CA ILE A 666 -0.244 10.025 4.906 1.00 0.00 C ATOM 540 C ILE A 666 -0.944 11.279 5.401 1.00 0.00 C ATOM 541 O ILE A 666 -0.334 12.132 6.037 1.00 0.00 O ATOM 542 CB ILE A 666 0.222 10.244 3.455 1.00 0.00 C ATOM 543 CG1 ILE A 666 1.210 9.151 3.042 1.00 0.00 C ATOM 544 CG2 ILE A 666 0.850 11.621 3.285 1.00 0.00 C ATOM 545 CD1 ILE A 666 1.714 9.298 1.622 1.00 0.00 C ATOM 0 H ILE A 666 -1.456 8.544 4.075 1.00 0.00 H new ATOM 0 HA ILE A 666 0.622 9.821 5.536 1.00 0.00 H new ATOM 0 HB ILE A 666 -0.652 10.189 2.806 1.00 0.00 H new ATOM 0 HG12 ILE A 666 2.060 9.164 3.724 1.00 0.00 H new ATOM 0 HG13 ILE A 666 0.730 8.178 3.150 1.00 0.00 H new ATOM 0 HG21 ILE A 666 1.170 11.750 2.251 1.00 0.00 H new ATOM 0 HG22 ILE A 666 0.118 12.388 3.536 1.00 0.00 H new ATOM 0 HG23 ILE A 666 1.712 11.712 3.946 1.00 0.00 H new ATOM 0 HD11 ILE A 666 2.410 8.490 1.397 1.00 0.00 H new ATOM 0 HD12 ILE A 666 0.872 9.255 0.931 1.00 0.00 H new ATOM 0 HD13 ILE A 666 2.223 10.256 1.514 1.00 0.00 H new ATOM 557 N ALA A 667 -2.233 11.380 5.096 1.00 0.00 N ATOM 558 CA ALA A 667 -3.036 12.526 5.502 1.00 0.00 C ATOM 559 C ALA A 667 -2.685 12.971 6.918 1.00 0.00 C ATOM 560 O ALA A 667 -2.698 14.161 7.227 1.00 0.00 O ATOM 561 CB ALA A 667 -4.509 12.179 5.393 1.00 0.00 C ATOM 0 H ALA A 667 -2.746 10.676 4.565 1.00 0.00 H new ATOM 0 HA ALA A 667 -2.817 13.360 4.836 1.00 0.00 H new ATOM 0 HB1 ALA A 667 -5.108 13.037 5.697 1.00 0.00 H new ATOM 0 HB2 ALA A 667 -4.746 11.918 4.362 1.00 0.00 H new ATOM 0 HB3 ALA A 667 -4.732 11.332 6.042 1.00 0.00 H new ATOM 567 N LEU A 668 -2.359 12.004 7.770 1.00 0.00 N ATOM 568 CA LEU A 668 -1.991 12.287 9.143 1.00 0.00 C ATOM 569 C LEU A 668 -0.510 12.637 9.248 1.00 0.00 C ATOM 570 O LEU A 668 -0.149 13.751 9.626 1.00 0.00 O ATOM 571 CB LEU A 668 -2.295 11.075 10.017 1.00 0.00 C ATOM 572 CG LEU A 668 -1.852 11.196 11.473 1.00 0.00 C ATOM 573 CD1 LEU A 668 -2.051 12.619 11.975 1.00 0.00 C ATOM 574 CD2 LEU A 668 -2.618 10.207 12.334 1.00 0.00 C ATOM 0 H LEU A 668 -2.344 11.014 7.527 1.00 0.00 H new ATOM 0 HA LEU A 668 -2.573 13.142 9.486 1.00 0.00 H new ATOM 0 HB2 LEU A 668 -3.369 10.891 9.995 1.00 0.00 H new ATOM 0 HB3 LEU A 668 -1.813 10.201 9.579 1.00 0.00 H new ATOM 0 HG LEU A 668 -0.790 10.961 11.538 1.00 0.00 H new ATOM 0 HD11 LEU A 668 -1.730 12.686 13.014 1.00 0.00 H new ATOM 0 HD12 LEU A 668 -1.461 13.305 11.368 1.00 0.00 H new ATOM 0 HD13 LEU A 668 -3.105 12.886 11.903 1.00 0.00 H new ATOM 0 HD21 LEU A 668 -2.295 10.301 13.371 1.00 0.00 H new ATOM 0 HD22 LEU A 668 -3.686 10.416 12.266 1.00 0.00 H new ATOM 0 HD23 LEU A 668 -2.424 9.193 11.984 1.00 0.00 H new ATOM 586 N PHE A 669 0.343 11.676 8.905 1.00 0.00 N ATOM 587 CA PHE A 669 1.787 11.877 8.954 1.00 0.00 C ATOM 588 C PHE A 669 2.182 13.131 8.184 1.00 0.00 C ATOM 589 O PHE A 669 3.210 13.747 8.463 1.00 0.00 O ATOM 590 CB PHE A 669 2.510 10.655 8.381 1.00 0.00 C ATOM 591 CG PHE A 669 3.500 10.044 9.331 1.00 0.00 C ATOM 592 CD1 PHE A 669 4.676 10.705 9.648 1.00 0.00 C ATOM 593 CD2 PHE A 669 3.255 8.807 9.907 1.00 0.00 C ATOM 594 CE1 PHE A 669 5.588 10.146 10.522 1.00 0.00 C ATOM 595 CE2 PHE A 669 4.164 8.242 10.781 1.00 0.00 C ATOM 596 CZ PHE A 669 5.332 8.912 11.089 1.00 0.00 C ATOM 0 H PHE A 669 0.058 10.749 8.590 1.00 0.00 H new ATOM 0 HA PHE A 669 2.082 12.006 9.995 1.00 0.00 H new ATOM 0 HB2 PHE A 669 1.772 9.902 8.105 1.00 0.00 H new ATOM 0 HB3 PHE A 669 3.027 10.945 7.466 1.00 0.00 H new ATOM 0 HD1 PHE A 669 4.882 11.669 9.206 1.00 0.00 H new ATOM 0 HD2 PHE A 669 2.343 8.279 9.670 1.00 0.00 H new ATOM 0 HE1 PHE A 669 6.500 10.673 10.762 1.00 0.00 H new ATOM 0 HE2 PHE A 669 3.961 7.278 11.223 1.00 0.00 H new ATOM 0 HZ PHE A 669 6.044 8.472 11.772 1.00 0.00 H new ATOM 606 N ALA A 670 1.353 13.504 7.218 1.00 0.00 N ATOM 607 CA ALA A 670 1.601 14.681 6.406 1.00 0.00 C ATOM 608 C ALA A 670 1.376 15.959 7.210 1.00 0.00 C ATOM 609 O ALA A 670 1.943 17.003 6.892 1.00 0.00 O ATOM 610 CB ALA A 670 0.716 14.661 5.168 1.00 0.00 C ATOM 0 H ALA A 670 0.498 13.002 6.979 1.00 0.00 H new ATOM 0 HA ALA A 670 2.644 14.666 6.090 1.00 0.00 H new ATOM 0 HB1 ALA A 670 0.911 15.549 4.567 1.00 0.00 H new ATOM 0 HB2 ALA A 670 0.933 13.770 4.580 1.00 0.00 H new ATOM 0 HB3 ALA A 670 -0.331 14.650 5.470 1.00 0.00 H new ATOM 616 N ILE A 671 0.552 15.875 8.257 1.00 0.00 N ATOM 617 CA ILE A 671 0.273 17.032 9.096 1.00 0.00 C ATOM 618 C ILE A 671 1.321 17.177 10.183 1.00 0.00 C ATOM 619 O ILE A 671 1.734 18.284 10.524 1.00 0.00 O ATOM 620 CB ILE A 671 -1.117 16.937 9.747 1.00 0.00 C ATOM 621 CG1 ILE A 671 -2.184 16.638 8.693 1.00 0.00 C ATOM 622 CG2 ILE A 671 -1.443 18.224 10.485 1.00 0.00 C ATOM 623 CD1 ILE A 671 -3.380 15.888 9.238 1.00 0.00 C ATOM 0 H ILE A 671 0.071 15.021 8.539 1.00 0.00 H new ATOM 0 HA ILE A 671 0.298 17.908 8.447 1.00 0.00 H new ATOM 0 HB ILE A 671 -1.107 16.118 10.466 1.00 0.00 H new ATOM 0 HG12 ILE A 671 -2.523 17.577 8.255 1.00 0.00 H new ATOM 0 HG13 ILE A 671 -1.735 16.055 7.889 1.00 0.00 H new ATOM 0 HG21 ILE A 671 -2.430 18.142 10.941 1.00 0.00 H new ATOM 0 HG22 ILE A 671 -0.698 18.397 11.262 1.00 0.00 H new ATOM 0 HG23 ILE A 671 -1.436 19.058 9.783 1.00 0.00 H new ATOM 0 HD11 ILE A 671 -4.095 15.711 8.435 1.00 0.00 H new ATOM 0 HD12 ILE A 671 -3.054 14.933 9.650 1.00 0.00 H new ATOM 0 HD13 ILE A 671 -3.854 16.479 10.022 1.00 0.00 H new ATOM 635 N ALA A 672 1.752 16.047 10.711 1.00 0.00 N ATOM 636 CA ALA A 672 2.764 16.025 11.751 1.00 0.00 C ATOM 637 C ALA A 672 4.034 16.714 11.278 1.00 0.00 C ATOM 638 O ALA A 672 4.757 17.329 12.058 1.00 0.00 O ATOM 639 CB ALA A 672 3.057 14.593 12.121 1.00 0.00 C ATOM 0 H ALA A 672 1.414 15.125 10.434 1.00 0.00 H new ATOM 0 HA ALA A 672 2.393 16.562 12.624 1.00 0.00 H new ATOM 0 HB1 ALA A 672 3.817 14.567 12.902 1.00 0.00 H new ATOM 0 HB2 ALA A 672 2.146 14.118 12.485 1.00 0.00 H new ATOM 0 HB3 ALA A 672 3.420 14.058 11.244 1.00 0.00 H new ATOM 645 N LYS A 673 4.294 16.602 9.987 1.00 0.00 N ATOM 646 CA LYS A 673 5.471 17.215 9.390 1.00 0.00 C ATOM 647 C LYS A 673 5.161 18.633 8.917 1.00 0.00 C ATOM 648 O LYS A 673 6.068 19.434 8.692 1.00 0.00 O ATOM 649 CB LYS A 673 6.001 16.370 8.226 1.00 0.00 C ATOM 650 CG LYS A 673 4.918 15.664 7.422 1.00 0.00 C ATOM 651 CD LYS A 673 5.056 15.945 5.935 1.00 0.00 C ATOM 652 CE LYS A 673 6.007 14.967 5.265 1.00 0.00 C ATOM 653 NZ LYS A 673 7.260 15.633 4.812 1.00 0.00 N ATOM 0 H LYS A 673 3.705 16.091 9.329 1.00 0.00 H new ATOM 0 HA LYS A 673 6.245 17.266 10.156 1.00 0.00 H new ATOM 0 HB2 LYS A 673 6.574 17.012 7.557 1.00 0.00 H new ATOM 0 HB3 LYS A 673 6.691 15.623 8.619 1.00 0.00 H new ATOM 0 HG2 LYS A 673 4.975 14.590 7.597 1.00 0.00 H new ATOM 0 HG3 LYS A 673 3.937 15.991 7.766 1.00 0.00 H new ATOM 0 HD2 LYS A 673 4.077 15.884 5.460 1.00 0.00 H new ATOM 0 HD3 LYS A 673 5.418 16.963 5.789 1.00 0.00 H new ATOM 0 HE2 LYS A 673 6.253 14.165 5.961 1.00 0.00 H new ATOM 0 HE3 LYS A 673 5.511 14.506 4.411 1.00 0.00 H new ATOM 0 HZ1 LYS A 673 7.882 14.932 4.360 1.00 0.00 H new ATOM 0 HZ2 LYS A 673 7.028 16.381 4.128 1.00 0.00 H new ATOM 0 HZ3 LYS A 673 7.747 16.051 5.631 1.00 0.00 H new ATOM 667 N PHE A 674 3.873 18.937 8.770 1.00 0.00 N ATOM 668 CA PHE A 674 3.446 20.258 8.326 1.00 0.00 C ATOM 669 C PHE A 674 3.253 21.196 9.511 1.00 0.00 C ATOM 670 O PHE A 674 3.516 22.395 9.415 1.00 0.00 O ATOM 671 CB PHE A 674 2.141 20.151 7.539 1.00 0.00 C ATOM 672 CG PHE A 674 2.169 20.875 6.224 1.00 0.00 C ATOM 673 CD1 PHE A 674 2.235 22.258 6.180 1.00 0.00 C ATOM 674 CD2 PHE A 674 2.128 20.171 5.030 1.00 0.00 C ATOM 675 CE1 PHE A 674 2.260 22.927 4.971 1.00 0.00 C ATOM 676 CE2 PHE A 674 2.153 20.834 3.818 1.00 0.00 C ATOM 677 CZ PHE A 674 2.219 22.214 3.788 1.00 0.00 C ATOM 0 H PHE A 674 3.109 18.286 8.952 1.00 0.00 H new ATOM 0 HA PHE A 674 4.226 20.667 7.683 1.00 0.00 H new ATOM 0 HB2 PHE A 674 1.920 19.099 7.360 1.00 0.00 H new ATOM 0 HB3 PHE A 674 1.327 20.549 8.146 1.00 0.00 H new ATOM 0 HD1 PHE A 674 2.267 22.820 7.102 1.00 0.00 H new ATOM 0 HD2 PHE A 674 2.076 19.092 5.048 1.00 0.00 H new ATOM 0 HE1 PHE A 674 2.312 24.006 4.951 1.00 0.00 H new ATOM 0 HE2 PHE A 674 2.121 20.274 2.895 1.00 0.00 H new ATOM 0 HZ PHE A 674 2.239 22.734 2.842 1.00 0.00 H new ATOM 687 N VAL A 675 2.786 20.647 10.628 1.00 0.00 N ATOM 688 CA VAL A 675 2.554 21.444 11.826 1.00 0.00 C ATOM 689 C VAL A 675 3.729 21.348 12.795 1.00 0.00 C ATOM 690 O VAL A 675 3.856 22.160 13.711 1.00 0.00 O ATOM 691 CB VAL A 675 1.263 21.013 12.546 1.00 0.00 C ATOM 692 CG1 VAL A 675 0.975 21.927 13.728 1.00 0.00 C ATOM 693 CG2 VAL A 675 0.092 21.002 11.575 1.00 0.00 C ATOM 0 H VAL A 675 2.562 19.657 10.728 1.00 0.00 H new ATOM 0 HA VAL A 675 2.449 22.479 11.500 1.00 0.00 H new ATOM 0 HB VAL A 675 1.403 20.001 12.927 1.00 0.00 H new ATOM 0 HG11 VAL A 675 0.059 21.605 14.222 1.00 0.00 H new ATOM 0 HG12 VAL A 675 1.804 21.881 14.434 1.00 0.00 H new ATOM 0 HG13 VAL A 675 0.856 22.951 13.375 1.00 0.00 H new ATOM 0 HG21 VAL A 675 -0.813 20.695 12.100 1.00 0.00 H new ATOM 0 HG22 VAL A 675 -0.049 22.001 11.163 1.00 0.00 H new ATOM 0 HG23 VAL A 675 0.297 20.302 10.765 1.00 0.00 H new ATOM 703 N PHE A 676 4.591 20.357 12.585 1.00 0.00 N ATOM 704 CA PHE A 676 5.757 20.170 13.443 1.00 0.00 C ATOM 705 C PHE A 676 7.022 20.008 12.607 1.00 0.00 C ATOM 706 O PHE A 676 8.118 19.937 13.201 1.00 0.00 O ATOM 707 CB PHE A 676 5.577 18.951 14.354 1.00 0.00 C ATOM 708 CG PHE A 676 4.190 18.804 14.917 1.00 0.00 C ATOM 709 CD1 PHE A 676 3.122 18.480 14.095 1.00 0.00 C ATOM 710 CD2 PHE A 676 3.958 18.983 16.271 1.00 0.00 C ATOM 711 CE1 PHE A 676 1.849 18.337 14.614 1.00 0.00 C ATOM 712 CE2 PHE A 676 2.686 18.843 16.795 1.00 0.00 C ATOM 713 CZ PHE A 676 1.631 18.520 15.966 1.00 0.00 C ATOM 714 OXT PHE A 676 6.906 19.952 11.365 1.00 0.00 O ATOM 0 H PHE A 676 4.505 19.674 11.832 1.00 0.00 H new ATOM 0 HA PHE A 676 5.857 21.059 14.065 1.00 0.00 H new ATOM 0 HB2 PHE A 676 5.827 18.051 13.792 1.00 0.00 H new ATOM 0 HB3 PHE A 676 6.287 19.019 15.178 1.00 0.00 H new ATOM 0 HD1 PHE A 676 3.286 18.338 13.037 1.00 0.00 H new ATOM 0 HD2 PHE A 676 4.780 19.235 16.925 1.00 0.00 H new ATOM 0 HE1 PHE A 676 1.025 18.082 13.963 1.00 0.00 H new ATOM 0 HE2 PHE A 676 2.518 18.986 17.852 1.00 0.00 H new ATOM 0 HZ PHE A 676 0.637 18.410 16.373 1.00 0.00 H new