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 633 LYS NZ :NH3+ -141:sc= 0.691! (180deg=-0.853!) USER MOD Set 1.2: A 634 THR OG1 : rot -46:sc= 1.34 USER MOD Single : A 631 SER OG : rot 171:sc= 0 USER MOD Single : A 638 GLN : amide:sc= 0 X(o=0,f=-0.17) USER MOD Single : A 641 ASN : amide:sc= -0.316 X(o=-0.32,f=-0.05) USER MOD Single : A 643 ASN : amide:sc= -0.51 K(o=-0.51,f=-2.5!) USER MOD Single : A 646 THR OG1 : rot -55:sc= 0.261 USER MOD Single : A 650 GLN : amide:sc= 0 X(o=0,f=-0.28) 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 7.450 -22.425 2.251 1.00 0.00 N ATOM 2 CA GLY A 630 7.535 -20.947 2.410 1.00 0.00 C ATOM 3 C GLY A 630 8.889 -20.398 2.009 1.00 0.00 C ATOM 4 O GLY A 630 9.876 -21.132 1.965 1.00 0.00 O ATOM 0 HA2 GLY A 630 6.761 -20.474 1.805 1.00 0.00 H new ATOM 0 HA3 GLY A 630 7.333 -20.684 3.448 1.00 0.00 H new ATOM 10 N SER A 631 8.937 -19.103 1.717 1.00 0.00 N ATOM 11 CA SER A 631 10.181 -18.454 1.320 1.00 0.00 C ATOM 12 C SER A 631 10.394 -17.165 2.106 1.00 0.00 C ATOM 13 O SER A 631 11.458 -16.952 2.687 1.00 0.00 O ATOM 14 CB SER A 631 10.172 -18.159 -0.181 1.00 0.00 C ATOM 15 OG SER A 631 10.629 -19.276 -0.923 1.00 0.00 O ATOM 0 H SER A 631 8.129 -18.482 1.748 1.00 0.00 H new ATOM 0 HA SER A 631 11.004 -19.133 1.541 1.00 0.00 H new ATOM 0 HB2 SER A 631 9.162 -17.897 -0.497 1.00 0.00 H new ATOM 0 HB3 SER A 631 10.805 -17.297 -0.389 1.00 0.00 H new ATOM 0 HG SER A 631 10.474 -19.120 -1.878 1.00 0.00 H new ATOM 21 N ASP A 632 9.376 -16.310 2.127 1.00 0.00 N ATOM 22 CA ASP A 632 9.460 -15.048 2.852 1.00 0.00 C ATOM 23 C ASP A 632 8.176 -14.769 3.629 1.00 0.00 C ATOM 24 O ASP A 632 8.036 -15.171 4.784 1.00 0.00 O ATOM 25 CB ASP A 632 9.778 -13.895 1.896 1.00 0.00 C ATOM 26 CG ASP A 632 9.890 -12.562 2.612 1.00 0.00 C ATOM 27 OD1 ASP A 632 8.844 -12.026 3.035 1.00 0.00 O ATOM 28 OD2 ASP A 632 11.023 -12.056 2.751 1.00 0.00 O ATOM 0 H ASP A 632 8.487 -16.468 1.652 1.00 0.00 H new ATOM 0 HA ASP A 632 10.273 -15.131 3.573 1.00 0.00 H new ATOM 0 HB2 ASP A 632 10.713 -14.105 1.377 1.00 0.00 H new ATOM 0 HB3 ASP A 632 8.999 -13.832 1.136 1.00 0.00 H new ATOM 33 N LYS A 633 7.249 -14.077 2.988 1.00 0.00 N ATOM 34 CA LYS A 633 5.973 -13.732 3.606 1.00 0.00 C ATOM 35 C LYS A 633 5.147 -14.980 3.901 1.00 0.00 C ATOM 36 O LYS A 633 4.478 -15.063 4.931 1.00 0.00 O ATOM 37 CB LYS A 633 5.180 -12.784 2.700 1.00 0.00 C ATOM 38 CG LYS A 633 5.249 -13.144 1.224 1.00 0.00 C ATOM 39 CD LYS A 633 3.936 -12.853 0.516 1.00 0.00 C ATOM 40 CE LYS A 633 2.910 -13.946 0.774 1.00 0.00 C ATOM 41 NZ LYS A 633 2.062 -13.646 1.961 1.00 0.00 N ATOM 0 H LYS A 633 7.355 -13.739 2.031 1.00 0.00 H new ATOM 0 HA LYS A 633 6.185 -13.231 4.550 1.00 0.00 H new ATOM 0 HB2 LYS A 633 4.137 -12.783 3.016 1.00 0.00 H new ATOM 0 HB3 LYS A 633 5.555 -11.769 2.835 1.00 0.00 H new ATOM 0 HG2 LYS A 633 6.052 -12.581 0.749 1.00 0.00 H new ATOM 0 HG3 LYS A 633 5.494 -14.201 1.118 1.00 0.00 H new ATOM 0 HD2 LYS A 633 3.542 -11.895 0.856 1.00 0.00 H new ATOM 0 HD3 LYS A 633 4.112 -12.763 -0.556 1.00 0.00 H new ATOM 0 HE2 LYS A 633 2.276 -14.062 -0.105 1.00 0.00 H new ATOM 0 HE3 LYS A 633 3.423 -14.896 0.925 1.00 0.00 H new ATOM 0 HZ1 LYS A 633 1.889 -14.522 2.494 1.00 0.00 H new ATOM 0 HZ2 LYS A 633 2.549 -12.959 2.571 1.00 0.00 H new ATOM 0 HZ3 LYS A 633 1.154 -13.247 1.647 1.00 0.00 H new ATOM 55 N THR A 634 5.202 -15.951 2.995 1.00 0.00 N ATOM 56 CA THR A 634 4.458 -17.198 3.165 1.00 0.00 C ATOM 57 C THR A 634 4.951 -18.272 2.215 1.00 0.00 C ATOM 58 O THR A 634 4.947 -19.462 2.529 1.00 0.00 O ATOM 59 CB THR A 634 2.958 -16.968 2.964 1.00 0.00 C ATOM 60 OG1 THR A 634 2.551 -15.747 3.556 1.00 0.00 O ATOM 61 CG2 THR A 634 2.101 -18.069 3.550 1.00 0.00 C ATOM 0 H THR A 634 5.752 -15.901 2.137 1.00 0.00 H new ATOM 0 HA THR A 634 4.628 -17.542 4.185 1.00 0.00 H new ATOM 0 HB THR A 634 2.812 -16.950 1.884 1.00 0.00 H new ATOM 0 HG1 THR A 634 2.936 -15.675 4.454 1.00 0.00 H new ATOM 0 HG21 THR A 634 1.049 -17.844 3.373 1.00 0.00 H new ATOM 0 HG22 THR A 634 2.354 -19.018 3.077 1.00 0.00 H new ATOM 0 HG23 THR A 634 2.282 -18.139 4.623 1.00 0.00 H new ATOM 69 N LEU A 635 5.383 -17.825 1.065 1.00 0.00 N ATOM 70 CA LEU A 635 5.908 -18.702 0.027 1.00 0.00 C ATOM 71 C LEU A 635 6.218 -17.917 -1.240 1.00 0.00 C ATOM 72 O LEU A 635 7.332 -17.982 -1.759 1.00 0.00 O ATOM 73 CB LEU A 635 4.933 -19.848 -0.275 1.00 0.00 C ATOM 74 CG LEU A 635 5.178 -20.600 -1.592 1.00 0.00 C ATOM 75 CD1 LEU A 635 4.667 -19.794 -2.780 1.00 0.00 C ATOM 76 CD2 LEU A 635 6.658 -20.925 -1.764 1.00 0.00 C ATOM 0 H LEU A 635 5.385 -16.837 0.811 1.00 0.00 H new ATOM 0 HA LEU A 635 6.836 -19.137 0.398 1.00 0.00 H new ATOM 0 HB2 LEU A 635 4.978 -20.565 0.545 1.00 0.00 H new ATOM 0 HB3 LEU A 635 3.920 -19.445 -0.291 1.00 0.00 H new ATOM 0 HG LEU A 635 4.624 -21.538 -1.551 1.00 0.00 H new ATOM 0 HD11 LEU A 635 4.852 -20.347 -3.701 1.00 0.00 H new ATOM 0 HD12 LEU A 635 3.597 -19.621 -2.669 1.00 0.00 H new ATOM 0 HD13 LEU A 635 5.187 -18.837 -2.821 1.00 0.00 H new ATOM 0 HD21 LEU A 635 6.807 -21.457 -2.703 1.00 0.00 H new ATOM 0 HD22 LEU A 635 7.235 -20.000 -1.776 1.00 0.00 H new ATOM 0 HD23 LEU A 635 6.992 -21.550 -0.936 1.00 0.00 H new ATOM 88 N PRO A 636 5.248 -17.143 -1.752 1.00 0.00 N ATOM 89 CA PRO A 636 5.463 -16.340 -2.951 1.00 0.00 C ATOM 90 C PRO A 636 6.667 -15.428 -2.771 1.00 0.00 C ATOM 91 O PRO A 636 7.307 -15.018 -3.740 1.00 0.00 O ATOM 92 CB PRO A 636 4.178 -15.521 -3.087 1.00 0.00 C ATOM 93 CG PRO A 636 3.156 -16.251 -2.284 1.00 0.00 C ATOM 94 CD PRO A 636 3.898 -16.969 -1.194 1.00 0.00 C ATOM 0 HA PRO A 636 5.666 -16.946 -3.834 1.00 0.00 H new ATOM 0 HB2 PRO A 636 4.318 -14.506 -2.715 1.00 0.00 H new ATOM 0 HB3 PRO A 636 3.873 -15.439 -4.130 1.00 0.00 H new ATOM 0 HG2 PRO A 636 2.426 -15.559 -1.864 1.00 0.00 H new ATOM 0 HG3 PRO A 636 2.605 -16.956 -2.907 1.00 0.00 H new ATOM 0 HD2 PRO A 636 3.917 -16.388 -0.272 1.00 0.00 H new ATOM 0 HD3 PRO A 636 3.435 -17.927 -0.958 1.00 0.00 H new ATOM 102 N ASP A 637 6.969 -15.139 -1.504 1.00 0.00 N ATOM 103 CA ASP A 637 8.100 -14.294 -1.126 1.00 0.00 C ATOM 104 C ASP A 637 8.411 -13.240 -2.180 1.00 0.00 C ATOM 105 O ASP A 637 9.553 -13.088 -2.614 1.00 0.00 O ATOM 106 CB ASP A 637 9.325 -15.161 -0.856 1.00 0.00 C ATOM 107 CG ASP A 637 9.900 -15.776 -2.118 1.00 0.00 C ATOM 108 OD1 ASP A 637 9.315 -16.759 -2.620 1.00 0.00 O ATOM 109 OD2 ASP A 637 10.934 -15.273 -2.605 1.00 0.00 O ATOM 0 H ASP A 637 6.433 -15.487 -0.709 1.00 0.00 H new ATOM 0 HA ASP A 637 7.825 -13.760 -0.217 1.00 0.00 H new ATOM 0 HB2 ASP A 637 10.091 -14.558 -0.370 1.00 0.00 H new ATOM 0 HB3 ASP A 637 9.056 -15.956 -0.160 1.00 0.00 H new ATOM 114 N GLN A 638 7.377 -12.512 -2.569 1.00 0.00 N ATOM 115 CA GLN A 638 7.494 -11.448 -3.563 1.00 0.00 C ATOM 116 C GLN A 638 8.372 -11.865 -4.743 1.00 0.00 C ATOM 117 O GLN A 638 9.598 -11.783 -4.681 1.00 0.00 O ATOM 118 CB GLN A 638 8.049 -10.180 -2.912 1.00 0.00 C ATOM 119 CG GLN A 638 9.325 -10.403 -2.115 1.00 0.00 C ATOM 120 CD GLN A 638 9.923 -9.108 -1.599 1.00 0.00 C ATOM 121 OE1 GLN A 638 9.206 -8.221 -1.136 1.00 0.00 O ATOM 122 NE2 GLN A 638 11.244 -8.994 -1.677 1.00 0.00 N ATOM 0 H GLN A 638 6.432 -12.639 -2.207 1.00 0.00 H new ATOM 0 HA GLN A 638 6.496 -11.247 -3.952 1.00 0.00 H new ATOM 0 HB2 GLN A 638 8.242 -9.440 -3.688 1.00 0.00 H new ATOM 0 HB3 GLN A 638 7.289 -9.760 -2.253 1.00 0.00 H new ATOM 0 HG2 GLN A 638 9.113 -11.062 -1.273 1.00 0.00 H new ATOM 0 HG3 GLN A 638 10.057 -10.912 -2.742 1.00 0.00 H new ATOM 0 HE21 GLN A 638 11.799 -9.755 -2.068 1.00 0.00 H new ATOM 0 HE22 GLN A 638 11.703 -8.146 -1.346 1.00 0.00 H new ATOM 131 N GLY A 639 7.732 -12.309 -5.819 1.00 0.00 N ATOM 132 CA GLY A 639 8.466 -12.728 -6.997 1.00 0.00 C ATOM 133 C GLY A 639 7.671 -13.680 -7.865 1.00 0.00 C ATOM 134 O GLY A 639 7.833 -13.703 -9.086 1.00 0.00 O ATOM 0 H GLY A 639 6.718 -12.386 -5.896 1.00 0.00 H new ATOM 0 HA2 GLY A 639 8.740 -11.850 -7.582 1.00 0.00 H new ATOM 0 HA3 GLY A 639 9.395 -13.210 -6.691 1.00 0.00 H new ATOM 138 N ASP A 640 6.811 -14.470 -7.234 1.00 0.00 N ATOM 139 CA ASP A 640 5.986 -15.433 -7.953 1.00 0.00 C ATOM 140 C ASP A 640 4.546 -14.944 -8.072 1.00 0.00 C ATOM 141 O ASP A 640 3.844 -15.282 -9.025 1.00 0.00 O ATOM 142 CB ASP A 640 6.021 -16.791 -7.249 1.00 0.00 C ATOM 143 CG ASP A 640 6.160 -17.944 -8.224 1.00 0.00 C ATOM 144 OD1 ASP A 640 5.452 -17.939 -9.253 1.00 0.00 O ATOM 145 OD2 ASP A 640 6.978 -18.850 -7.959 1.00 0.00 O ATOM 0 H ASP A 640 6.667 -14.463 -6.224 1.00 0.00 H new ATOM 0 HA ASP A 640 6.394 -15.541 -8.958 1.00 0.00 H new ATOM 0 HB2 ASP A 640 6.853 -16.811 -6.546 1.00 0.00 H new ATOM 0 HB3 ASP A 640 5.108 -16.919 -6.667 1.00 0.00 H new ATOM 150 N ASN A 641 4.108 -14.149 -7.100 1.00 0.00 N ATOM 151 CA ASN A 641 2.748 -13.621 -7.106 1.00 0.00 C ATOM 152 C ASN A 641 2.589 -12.486 -6.097 1.00 0.00 C ATOM 153 O ASN A 641 1.575 -12.397 -5.404 1.00 0.00 O ATOM 154 CB ASN A 641 1.747 -14.736 -6.798 1.00 0.00 C ATOM 155 CG ASN A 641 0.401 -14.503 -7.457 1.00 0.00 C ATOM 156 OD1 ASN A 641 -0.637 -14.517 -6.796 1.00 0.00 O ATOM 157 ND2 ASN A 641 0.414 -14.285 -8.767 1.00 0.00 N ATOM 0 H ASN A 641 4.672 -13.857 -6.302 1.00 0.00 H new ATOM 0 HA ASN A 641 2.549 -13.222 -8.101 1.00 0.00 H new ATOM 0 HB2 ASN A 641 2.154 -15.689 -7.136 1.00 0.00 H new ATOM 0 HB3 ASN A 641 1.612 -14.812 -5.719 1.00 0.00 H new ATOM 0 HD21 ASN A 641 -0.461 -14.120 -9.265 1.00 0.00 H new ATOM 0 HD22 ASN A 641 1.299 -14.282 -9.275 1.00 0.00 H new ATOM 164 N ASP A 642 3.591 -11.616 -6.024 1.00 0.00 N ATOM 165 CA ASP A 642 3.553 -10.484 -5.103 1.00 0.00 C ATOM 166 C ASP A 642 2.378 -9.561 -5.423 1.00 0.00 C ATOM 167 O ASP A 642 1.914 -8.811 -4.564 1.00 0.00 O ATOM 168 CB ASP A 642 4.865 -9.701 -5.171 1.00 0.00 C ATOM 169 CG ASP A 642 5.265 -9.122 -3.828 1.00 0.00 C ATOM 170 OD1 ASP A 642 4.864 -9.694 -2.792 1.00 0.00 O ATOM 171 OD2 ASP A 642 5.979 -8.098 -3.811 1.00 0.00 O ATOM 0 H ASP A 642 4.438 -11.672 -6.590 1.00 0.00 H new ATOM 0 HA ASP A 642 3.422 -10.873 -4.093 1.00 0.00 H new ATOM 0 HB2 ASP A 642 5.658 -10.357 -5.531 1.00 0.00 H new ATOM 0 HB3 ASP A 642 4.765 -8.893 -5.896 1.00 0.00 H new ATOM 176 N ASN A 643 1.904 -9.622 -6.663 1.00 0.00 N ATOM 177 CA ASN A 643 0.787 -8.793 -7.104 1.00 0.00 C ATOM 178 C ASN A 643 -0.437 -8.968 -6.204 1.00 0.00 C ATOM 179 O ASN A 643 -1.301 -8.094 -6.146 1.00 0.00 O ATOM 180 CB ASN A 643 0.421 -9.137 -8.548 1.00 0.00 C ATOM 181 CG ASN A 643 1.528 -8.789 -9.523 1.00 0.00 C ATOM 182 OD1 ASN A 643 2.651 -9.280 -9.407 1.00 0.00 O ATOM 183 ND2 ASN A 643 1.217 -7.936 -10.492 1.00 0.00 N ATOM 0 H ASN A 643 2.278 -10.240 -7.384 1.00 0.00 H new ATOM 0 HA ASN A 643 1.102 -7.751 -7.042 1.00 0.00 H new ATOM 0 HB2 ASN A 643 0.199 -10.202 -8.620 1.00 0.00 H new ATOM 0 HB3 ASN A 643 -0.487 -8.602 -8.827 1.00 0.00 H new ATOM 0 HD21 ASN A 643 1.922 -7.664 -11.177 1.00 0.00 H new ATOM 0 HD22 ASN A 643 0.273 -7.553 -10.551 1.00 0.00 H new ATOM 190 N TRP A 644 -0.511 -10.102 -5.509 1.00 0.00 N ATOM 191 CA TRP A 644 -1.639 -10.382 -4.621 1.00 0.00 C ATOM 192 C TRP A 644 -1.922 -9.200 -3.693 1.00 0.00 C ATOM 193 O TRP A 644 -3.060 -8.985 -3.276 1.00 0.00 O ATOM 194 CB TRP A 644 -1.371 -11.650 -3.801 1.00 0.00 C ATOM 195 CG TRP A 644 -0.460 -11.432 -2.630 1.00 0.00 C ATOM 196 CD1 TRP A 644 0.829 -10.988 -2.668 1.00 0.00 C ATOM 197 CD2 TRP A 644 -0.770 -11.648 -1.248 1.00 0.00 C ATOM 198 NE1 TRP A 644 1.340 -10.911 -1.395 1.00 0.00 N ATOM 199 CE2 TRP A 644 0.378 -11.311 -0.506 1.00 0.00 C ATOM 200 CE3 TRP A 644 -1.907 -12.091 -0.567 1.00 0.00 C ATOM 201 CZ2 TRP A 644 0.420 -11.405 0.883 1.00 0.00 C ATOM 202 CZ3 TRP A 644 -1.863 -12.184 0.812 1.00 0.00 C ATOM 203 CH2 TRP A 644 -0.707 -11.842 1.524 1.00 0.00 C ATOM 0 H TRP A 644 0.193 -10.839 -5.543 1.00 0.00 H new ATOM 0 HA TRP A 644 -2.521 -10.542 -5.241 1.00 0.00 H new ATOM 0 HB2 TRP A 644 -2.321 -12.047 -3.442 1.00 0.00 H new ATOM 0 HB3 TRP A 644 -0.935 -12.407 -4.452 1.00 0.00 H new ATOM 0 HD1 TRP A 644 1.369 -10.734 -3.568 1.00 0.00 H new ATOM 0 HE1 TRP A 644 2.282 -10.606 -1.152 1.00 0.00 H new ATOM 0 HE3 TRP A 644 -2.804 -12.356 -1.108 1.00 0.00 H new ATOM 0 HZ2 TRP A 644 1.311 -11.142 1.435 1.00 0.00 H new ATOM 0 HZ3 TRP A 644 -2.735 -12.526 1.349 1.00 0.00 H new ATOM 0 HH2 TRP A 644 -0.705 -11.925 2.601 1.00 0.00 H new ATOM 214 N TRP A 645 -0.879 -8.440 -3.373 1.00 0.00 N ATOM 215 CA TRP A 645 -1.018 -7.283 -2.495 1.00 0.00 C ATOM 216 C TRP A 645 -0.081 -6.154 -2.917 1.00 0.00 C ATOM 217 O TRP A 645 0.242 -5.275 -2.118 1.00 0.00 O ATOM 218 CB TRP A 645 -0.732 -7.682 -1.047 1.00 0.00 C ATOM 219 CG TRP A 645 -1.543 -6.916 -0.046 1.00 0.00 C ATOM 220 CD1 TRP A 645 -1.889 -5.597 -0.109 1.00 0.00 C ATOM 221 CD2 TRP A 645 -2.106 -7.422 1.169 1.00 0.00 C ATOM 222 NE1 TRP A 645 -2.634 -5.252 0.994 1.00 0.00 N ATOM 223 CE2 TRP A 645 -2.781 -6.356 1.793 1.00 0.00 C ATOM 224 CE3 TRP A 645 -2.107 -8.675 1.791 1.00 0.00 C ATOM 225 CZ2 TRP A 645 -3.449 -6.504 3.006 1.00 0.00 C ATOM 226 CZ3 TRP A 645 -2.770 -8.820 2.995 1.00 0.00 C ATOM 227 CH2 TRP A 645 -3.433 -7.740 3.591 1.00 0.00 C ATOM 0 H TRP A 645 0.070 -8.604 -3.708 1.00 0.00 H new ATOM 0 HA TRP A 645 -2.044 -6.923 -2.574 1.00 0.00 H new ATOM 0 HB2 TRP A 645 -0.931 -8.747 -0.926 1.00 0.00 H new ATOM 0 HB3 TRP A 645 0.327 -7.529 -0.838 1.00 0.00 H new ATOM 0 HD1 TRP A 645 -1.617 -4.923 -0.908 1.00 0.00 H new ATOM 0 HE1 TRP A 645 -3.015 -4.326 1.186 1.00 0.00 H new ATOM 0 HE3 TRP A 645 -1.599 -9.514 1.339 1.00 0.00 H new ATOM 0 HZ2 TRP A 645 -3.961 -5.673 3.468 1.00 0.00 H new ATOM 0 HZ3 TRP A 645 -2.777 -9.783 3.485 1.00 0.00 H new ATOM 0 HH2 TRP A 645 -3.942 -7.886 4.532 1.00 0.00 H new ATOM 238 N THR A 646 0.354 -6.180 -4.174 1.00 0.00 N ATOM 239 CA THR A 646 1.252 -5.153 -4.689 1.00 0.00 C ATOM 240 C THR A 646 1.232 -5.117 -6.216 1.00 0.00 C ATOM 241 O THR A 646 2.211 -4.723 -6.850 1.00 0.00 O ATOM 242 CB THR A 646 2.678 -5.394 -4.181 1.00 0.00 C ATOM 243 OG1 THR A 646 3.478 -4.240 -4.367 1.00 0.00 O ATOM 244 CG2 THR A 646 3.379 -6.551 -4.862 1.00 0.00 C ATOM 0 H THR A 646 0.100 -6.899 -4.852 1.00 0.00 H new ATOM 0 HA THR A 646 0.904 -4.186 -4.325 1.00 0.00 H new ATOM 0 HB THR A 646 2.565 -5.635 -3.124 1.00 0.00 H new ATOM 0 HG1 THR A 646 3.447 -3.968 -5.308 1.00 0.00 H new ATOM 0 HG21 THR A 646 4.383 -6.661 -4.451 1.00 0.00 H new ATOM 0 HG22 THR A 646 2.815 -7.468 -4.693 1.00 0.00 H new ATOM 0 HG23 THR A 646 3.445 -6.357 -5.933 1.00 0.00 H new ATOM 252 N GLY A 647 0.111 -5.530 -6.800 1.00 0.00 N ATOM 253 CA GLY A 647 -0.015 -5.535 -8.246 1.00 0.00 C ATOM 254 C GLY A 647 -1.438 -5.277 -8.703 1.00 0.00 C ATOM 255 O GLY A 647 -1.825 -4.131 -8.931 1.00 0.00 O ATOM 0 H GLY A 647 -0.712 -5.861 -6.297 1.00 0.00 H new ATOM 0 HA2 GLY A 647 0.643 -4.775 -8.668 1.00 0.00 H new ATOM 0 HA3 GLY A 647 0.320 -6.497 -8.634 1.00 0.00 H new ATOM 259 N TRP A 648 -2.218 -6.345 -8.832 1.00 0.00 N ATOM 260 CA TRP A 648 -3.607 -6.229 -9.259 1.00 0.00 C ATOM 261 C TRP A 648 -4.475 -5.672 -8.134 1.00 0.00 C ATOM 262 O TRP A 648 -5.526 -5.082 -8.383 1.00 0.00 O ATOM 263 CB TRP A 648 -4.142 -7.592 -9.704 1.00 0.00 C ATOM 264 CG TRP A 648 -4.127 -8.621 -8.614 1.00 0.00 C ATOM 265 CD1 TRP A 648 -3.250 -9.658 -8.478 1.00 0.00 C ATOM 266 CD2 TRP A 648 -5.033 -8.712 -7.508 1.00 0.00 C ATOM 267 NE1 TRP A 648 -3.554 -10.389 -7.355 1.00 0.00 N ATOM 268 CE2 TRP A 648 -4.644 -9.828 -6.743 1.00 0.00 C ATOM 269 CE3 TRP A 648 -6.134 -7.959 -7.090 1.00 0.00 C ATOM 270 CZ2 TRP A 648 -5.318 -10.207 -5.584 1.00 0.00 C ATOM 271 CZ3 TRP A 648 -6.801 -8.337 -5.940 1.00 0.00 C ATOM 272 CH2 TRP A 648 -6.391 -9.452 -5.199 1.00 0.00 C ATOM 0 H TRP A 648 -1.912 -7.300 -8.647 1.00 0.00 H new ATOM 0 HA TRP A 648 -3.646 -5.539 -10.102 1.00 0.00 H new ATOM 0 HB2 TRP A 648 -5.163 -7.473 -10.067 1.00 0.00 H new ATOM 0 HB3 TRP A 648 -3.546 -7.952 -10.542 1.00 0.00 H new ATOM 0 HD1 TRP A 648 -2.436 -9.873 -9.154 1.00 0.00 H new ATOM 0 HE1 TRP A 648 -3.051 -11.214 -7.030 1.00 0.00 H new ATOM 0 HE3 TRP A 648 -6.458 -7.098 -7.655 1.00 0.00 H new ATOM 0 HZ2 TRP A 648 -5.004 -11.066 -5.010 1.00 0.00 H new ATOM 0 HZ3 TRP A 648 -7.653 -7.763 -5.607 1.00 0.00 H new ATOM 0 HH2 TRP A 648 -6.934 -9.721 -4.305 1.00 0.00 H new ATOM 283 N ARG A 649 -4.021 -5.852 -6.897 1.00 0.00 N ATOM 284 CA ARG A 649 -4.744 -5.358 -5.736 1.00 0.00 C ATOM 285 C ARG A 649 -4.365 -3.911 -5.448 1.00 0.00 C ATOM 286 O ARG A 649 -5.014 -3.234 -4.650 1.00 0.00 O ATOM 287 CB ARG A 649 -4.446 -6.232 -4.516 1.00 0.00 C ATOM 288 CG ARG A 649 -5.165 -5.786 -3.254 1.00 0.00 C ATOM 289 CD ARG A 649 -5.007 -6.804 -2.136 1.00 0.00 C ATOM 290 NE ARG A 649 -5.216 -6.209 -0.818 1.00 0.00 N ATOM 291 CZ ARG A 649 -6.403 -5.818 -0.361 1.00 0.00 C ATOM 292 NH1 ARG A 649 -7.489 -5.953 -1.112 1.00 0.00 N ATOM 293 NH2 ARG A 649 -6.506 -5.291 0.851 1.00 0.00 N ATOM 0 H ARG A 649 -3.152 -6.339 -6.675 1.00 0.00 H new ATOM 0 HA ARG A 649 -5.812 -5.402 -5.949 1.00 0.00 H new ATOM 0 HB2 ARG A 649 -4.728 -7.261 -4.740 1.00 0.00 H new ATOM 0 HB3 ARG A 649 -3.372 -6.229 -4.332 1.00 0.00 H new ATOM 0 HG2 ARG A 649 -4.770 -4.823 -2.930 1.00 0.00 H new ATOM 0 HG3 ARG A 649 -6.224 -5.641 -3.469 1.00 0.00 H new ATOM 0 HD2 ARG A 649 -5.718 -7.617 -2.283 1.00 0.00 H new ATOM 0 HD3 ARG A 649 -4.009 -7.241 -2.182 1.00 0.00 H new ATOM 0 HE ARG A 649 -4.404 -6.086 -0.213 1.00 0.00 H new ATOM 0 HH11 ARG A 649 -7.417 -6.358 -2.045 1.00 0.00 H new ATOM 0 HH12 ARG A 649 -8.396 -5.651 -0.756 1.00 0.00 H new ATOM 0 HH21 ARG A 649 -5.675 -5.185 1.433 1.00 0.00 H new ATOM 0 HH22 ARG A 649 -7.416 -4.991 1.201 1.00 0.00 H new ATOM 307 N GLN A 650 -3.304 -3.443 -6.102 1.00 0.00 N ATOM 308 CA GLN A 650 -2.836 -2.081 -5.915 1.00 0.00 C ATOM 309 C GLN A 650 -3.847 -1.073 -6.456 1.00 0.00 C ATOM 310 O GLN A 650 -3.761 0.120 -6.165 1.00 0.00 O ATOM 311 CB GLN A 650 -1.482 -1.887 -6.604 1.00 0.00 C ATOM 312 CG GLN A 650 -0.319 -1.757 -5.634 1.00 0.00 C ATOM 313 CD GLN A 650 0.421 -0.442 -5.781 1.00 0.00 C ATOM 314 OE1 GLN A 650 -0.186 0.629 -5.781 1.00 0.00 O ATOM 315 NE2 GLN A 650 1.741 -0.516 -5.909 1.00 0.00 N ATOM 0 H GLN A 650 -2.755 -3.991 -6.765 1.00 0.00 H new ATOM 0 HA GLN A 650 -2.721 -1.908 -4.845 1.00 0.00 H new ATOM 0 HB2 GLN A 650 -1.298 -2.731 -7.268 1.00 0.00 H new ATOM 0 HB3 GLN A 650 -1.526 -0.994 -7.228 1.00 0.00 H new ATOM 0 HG2 GLN A 650 -0.691 -1.848 -4.613 1.00 0.00 H new ATOM 0 HG3 GLN A 650 0.377 -2.581 -5.795 1.00 0.00 H new ATOM 0 HE21 GLN A 650 2.204 -1.425 -5.904 1.00 0.00 H new ATOM 0 HE22 GLN A 650 2.292 0.336 -6.013 1.00 0.00 H new ATOM 324 N TRP A 651 -4.798 -1.556 -7.252 1.00 0.00 N ATOM 325 CA TRP A 651 -5.815 -0.695 -7.836 1.00 0.00 C ATOM 326 C TRP A 651 -6.923 -1.523 -8.478 1.00 0.00 C ATOM 327 O TRP A 651 -7.268 -1.322 -9.643 1.00 0.00 O ATOM 328 CB TRP A 651 -5.180 0.230 -8.874 1.00 0.00 C ATOM 329 CG TRP A 651 -4.365 -0.498 -9.899 1.00 0.00 C ATOM 330 CD1 TRP A 651 -3.281 -1.296 -9.670 1.00 0.00 C ATOM 331 CD2 TRP A 651 -4.568 -0.493 -11.317 1.00 0.00 C ATOM 332 NE1 TRP A 651 -2.798 -1.788 -10.858 1.00 0.00 N ATOM 333 CE2 TRP A 651 -3.570 -1.310 -11.884 1.00 0.00 C ATOM 334 CE3 TRP A 651 -5.496 0.121 -12.163 1.00 0.00 C ATOM 335 CZ2 TRP A 651 -3.476 -1.527 -13.256 1.00 0.00 C ATOM 336 CZ3 TRP A 651 -5.401 -0.095 -13.525 1.00 0.00 C ATOM 337 CH2 TRP A 651 -4.398 -0.913 -14.060 1.00 0.00 C ATOM 0 H TRP A 651 -4.883 -2.540 -7.506 1.00 0.00 H new ATOM 0 HA TRP A 651 -6.256 -0.093 -7.042 1.00 0.00 H new ATOM 0 HB2 TRP A 651 -5.966 0.793 -9.378 1.00 0.00 H new ATOM 0 HB3 TRP A 651 -4.546 0.955 -8.364 1.00 0.00 H new ATOM 0 HD1 TRP A 651 -2.864 -1.509 -8.697 1.00 0.00 H new ATOM 0 HE1 TRP A 651 -1.995 -2.409 -10.960 1.00 0.00 H new ATOM 0 HE3 TRP A 651 -6.273 0.753 -11.760 1.00 0.00 H new ATOM 0 HZ2 TRP A 651 -2.703 -2.157 -13.671 1.00 0.00 H new ATOM 0 HZ3 TRP A 651 -6.112 0.375 -14.188 1.00 0.00 H new ATOM 0 HH2 TRP A 651 -4.351 -1.062 -15.129 1.00 0.00 H new ATOM 348 N ILE A 652 -7.473 -2.462 -7.713 1.00 0.00 N ATOM 349 CA ILE A 652 -8.538 -3.323 -8.216 1.00 0.00 C ATOM 350 C ILE A 652 -9.920 -2.665 -8.126 1.00 0.00 C ATOM 351 O ILE A 652 -10.777 -2.919 -8.971 1.00 0.00 O ATOM 352 CB ILE A 652 -8.568 -4.688 -7.490 1.00 0.00 C ATOM 353 CG1 ILE A 652 -9.512 -5.649 -8.213 1.00 0.00 C ATOM 354 CG2 ILE A 652 -8.983 -4.531 -6.034 1.00 0.00 C ATOM 355 CD1 ILE A 652 -9.081 -7.097 -8.131 1.00 0.00 C ATOM 0 H ILE A 652 -7.200 -2.645 -6.747 1.00 0.00 H new ATOM 0 HA ILE A 652 -8.308 -3.488 -9.269 1.00 0.00 H new ATOM 0 HB ILE A 652 -7.560 -5.102 -7.506 1.00 0.00 H new ATOM 0 HG12 ILE A 652 -10.511 -5.551 -7.789 1.00 0.00 H new ATOM 0 HG13 ILE A 652 -9.581 -5.358 -9.261 1.00 0.00 H new ATOM 0 HG21 ILE A 652 -8.994 -5.508 -5.551 1.00 0.00 H new ATOM 0 HG22 ILE A 652 -8.273 -3.881 -5.521 1.00 0.00 H new ATOM 0 HG23 ILE A 652 -9.979 -4.091 -5.985 1.00 0.00 H new ATOM 0 HD11 ILE A 652 -9.797 -7.721 -8.666 1.00 0.00 H new ATOM 0 HD12 ILE A 652 -8.095 -7.209 -8.582 1.00 0.00 H new ATOM 0 HD13 ILE A 652 -9.040 -7.406 -7.086 1.00 0.00 H new ATOM 367 N PRO A 653 -10.173 -1.812 -7.110 1.00 0.00 N ATOM 368 CA PRO A 653 -11.458 -1.150 -6.953 1.00 0.00 C ATOM 369 C PRO A 653 -11.506 0.211 -7.646 1.00 0.00 C ATOM 370 O PRO A 653 -12.108 0.352 -8.711 1.00 0.00 O ATOM 371 CB PRO A 653 -11.576 -0.995 -5.436 1.00 0.00 C ATOM 372 CG PRO A 653 -10.171 -1.003 -4.907 1.00 0.00 C ATOM 373 CD PRO A 653 -9.252 -1.420 -6.034 1.00 0.00 C ATOM 0 HA PRO A 653 -12.273 -1.714 -7.406 1.00 0.00 H new ATOM 0 HB2 PRO A 653 -12.085 -0.066 -5.177 1.00 0.00 H new ATOM 0 HB3 PRO A 653 -12.159 -1.809 -5.005 1.00 0.00 H new ATOM 0 HG2 PRO A 653 -9.897 -0.015 -4.537 1.00 0.00 H new ATOM 0 HG3 PRO A 653 -10.083 -1.693 -4.068 1.00 0.00 H new ATOM 0 HD2 PRO A 653 -8.601 -0.602 -6.343 1.00 0.00 H new ATOM 0 HD3 PRO A 653 -8.607 -2.247 -5.739 1.00 0.00 H new ATOM 381 N ALA A 654 -10.870 1.211 -7.035 1.00 0.00 N ATOM 382 CA ALA A 654 -10.835 2.563 -7.583 1.00 0.00 C ATOM 383 C ALA A 654 -10.338 3.546 -6.533 1.00 0.00 C ATOM 384 O ALA A 654 -11.129 4.184 -5.838 1.00 0.00 O ATOM 385 CB ALA A 654 -12.207 2.986 -8.084 1.00 0.00 C ATOM 0 H ALA A 654 -10.369 1.106 -6.153 1.00 0.00 H new ATOM 0 HA ALA A 654 -10.147 2.566 -8.428 1.00 0.00 H new ATOM 0 HB1 ALA A 654 -12.151 3.997 -8.487 1.00 0.00 H new ATOM 0 HB2 ALA A 654 -12.536 2.301 -8.866 1.00 0.00 H new ATOM 0 HB3 ALA A 654 -12.919 2.963 -7.259 1.00 0.00 H new ATOM 391 N GLY A 655 -9.023 3.654 -6.418 1.00 0.00 N ATOM 392 CA GLY A 655 -8.435 4.552 -5.444 1.00 0.00 C ATOM 393 C GLY A 655 -7.899 3.815 -4.232 1.00 0.00 C ATOM 394 O GLY A 655 -8.042 4.279 -3.102 1.00 0.00 O ATOM 0 H GLY A 655 -8.351 3.135 -6.983 1.00 0.00 H new ATOM 0 HA2 GLY A 655 -7.626 5.113 -5.912 1.00 0.00 H new ATOM 0 HA3 GLY A 655 -9.183 5.278 -5.124 1.00 0.00 H new ATOM 398 N ILE A 656 -7.280 2.662 -4.471 1.00 0.00 N ATOM 399 CA ILE A 656 -6.716 1.857 -3.393 1.00 0.00 C ATOM 400 C ILE A 656 -5.200 2.040 -3.319 1.00 0.00 C ATOM 401 O ILE A 656 -4.602 1.975 -2.246 1.00 0.00 O ATOM 402 CB ILE A 656 -7.045 0.362 -3.578 1.00 0.00 C ATOM 403 CG1 ILE A 656 -7.117 -0.342 -2.226 1.00 0.00 C ATOM 404 CG2 ILE A 656 -6.005 -0.301 -4.462 1.00 0.00 C ATOM 405 CD1 ILE A 656 -8.488 -0.286 -1.585 1.00 0.00 C ATOM 0 H ILE A 656 -7.157 2.265 -5.402 1.00 0.00 H new ATOM 0 HA ILE A 656 -7.166 2.200 -2.461 1.00 0.00 H new ATOM 0 HB ILE A 656 -8.018 0.280 -4.062 1.00 0.00 H new ATOM 0 HG12 ILE A 656 -6.827 -1.385 -2.353 1.00 0.00 H new ATOM 0 HG13 ILE A 656 -6.391 0.111 -1.551 1.00 0.00 H new ATOM 0 HG21 ILE A 656 -6.250 -1.356 -4.584 1.00 0.00 H new ATOM 0 HG22 ILE A 656 -5.995 0.184 -5.438 1.00 0.00 H new ATOM 0 HG23 ILE A 656 -5.022 -0.208 -4.000 1.00 0.00 H new ATOM 0 HD11 ILE A 656 -8.464 -0.807 -0.628 1.00 0.00 H new ATOM 0 HD12 ILE A 656 -8.773 0.754 -1.425 1.00 0.00 H new ATOM 0 HD13 ILE A 656 -9.216 -0.765 -2.240 1.00 0.00 H new ATOM 417 N GLY A 657 -4.589 2.279 -4.472 1.00 0.00 N ATOM 418 CA GLY A 657 -3.157 2.489 -4.522 1.00 0.00 C ATOM 419 C GLY A 657 -2.844 3.947 -4.750 1.00 0.00 C ATOM 420 O GLY A 657 -1.893 4.491 -4.191 1.00 0.00 O ATOM 0 H GLY A 657 -5.061 2.331 -5.375 1.00 0.00 H new ATOM 0 HA2 GLY A 657 -2.702 2.155 -3.590 1.00 0.00 H new ATOM 0 HA3 GLY A 657 -2.723 1.889 -5.322 1.00 0.00 H new ATOM 424 N VAL A 658 -3.675 4.578 -5.569 1.00 0.00 N ATOM 425 CA VAL A 658 -3.533 5.987 -5.880 1.00 0.00 C ATOM 426 C VAL A 658 -4.160 6.837 -4.782 1.00 0.00 C ATOM 427 O VAL A 658 -3.638 7.889 -4.415 1.00 0.00 O ATOM 428 CB VAL A 658 -4.196 6.316 -7.230 1.00 0.00 C ATOM 429 CG1 VAL A 658 -5.703 6.098 -7.159 1.00 0.00 C ATOM 430 CG2 VAL A 658 -3.871 7.739 -7.656 1.00 0.00 C ATOM 0 H VAL A 658 -4.463 4.126 -6.033 1.00 0.00 H new ATOM 0 HA VAL A 658 -2.469 6.214 -5.946 1.00 0.00 H new ATOM 0 HB VAL A 658 -3.793 5.638 -7.983 1.00 0.00 H new ATOM 0 HG11 VAL A 658 -6.151 6.336 -8.124 1.00 0.00 H new ATOM 0 HG12 VAL A 658 -5.909 5.057 -6.911 1.00 0.00 H new ATOM 0 HG13 VAL A 658 -6.128 6.745 -6.392 1.00 0.00 H new ATOM 0 HG21 VAL A 658 -4.349 7.951 -8.612 1.00 0.00 H new ATOM 0 HG22 VAL A 658 -4.239 8.437 -6.904 1.00 0.00 H new ATOM 0 HG23 VAL A 658 -2.792 7.851 -7.758 1.00 0.00 H new ATOM 440 N THR A 659 -5.285 6.359 -4.260 1.00 0.00 N ATOM 441 CA THR A 659 -5.998 7.053 -3.195 1.00 0.00 C ATOM 442 C THR A 659 -6.015 6.213 -1.918 1.00 0.00 C ATOM 443 O THR A 659 -6.230 6.735 -0.828 1.00 0.00 O ATOM 444 CB THR A 659 -7.430 7.369 -3.632 1.00 0.00 C ATOM 445 OG1 THR A 659 -7.434 8.247 -4.743 1.00 0.00 O ATOM 446 CG2 THR A 659 -8.263 8.007 -2.540 1.00 0.00 C ATOM 0 H THR A 659 -5.724 5.489 -4.560 1.00 0.00 H new ATOM 0 HA THR A 659 -5.476 7.987 -2.989 1.00 0.00 H new ATOM 0 HB THR A 659 -7.872 6.406 -3.888 1.00 0.00 H new ATOM 0 HG1 THR A 659 -8.359 8.435 -5.008 1.00 0.00 H new ATOM 0 HG21 THR A 659 -9.267 8.205 -2.917 1.00 0.00 H new ATOM 0 HG22 THR A 659 -8.322 7.332 -1.686 1.00 0.00 H new ATOM 0 HG23 THR A 659 -7.801 8.944 -2.230 1.00 0.00 H new ATOM 454 N GLY A 660 -5.791 4.910 -2.060 1.00 0.00 N ATOM 455 CA GLY A 660 -5.787 4.031 -0.906 1.00 0.00 C ATOM 456 C GLY A 660 -4.458 4.044 -0.173 1.00 0.00 C ATOM 457 O GLY A 660 -4.418 4.120 1.055 1.00 0.00 O ATOM 0 H GLY A 660 -5.613 4.449 -2.952 1.00 0.00 H new ATOM 0 HA2 GLY A 660 -6.580 4.332 -0.221 1.00 0.00 H new ATOM 0 HA3 GLY A 660 -6.012 3.014 -1.227 1.00 0.00 H new ATOM 461 N VAL A 661 -3.368 3.977 -0.932 1.00 0.00 N ATOM 462 CA VAL A 661 -2.026 3.990 -0.359 1.00 0.00 C ATOM 463 C VAL A 661 -1.585 5.416 -0.070 1.00 0.00 C ATOM 464 O VAL A 661 -1.326 5.782 1.075 1.00 0.00 O ATOM 465 CB VAL A 661 -1.003 3.315 -1.296 1.00 0.00 C ATOM 466 CG1 VAL A 661 0.402 3.401 -0.716 1.00 0.00 C ATOM 467 CG2 VAL A 661 -1.389 1.866 -1.548 1.00 0.00 C ATOM 0 H VAL A 661 -3.389 3.913 -1.950 1.00 0.00 H new ATOM 0 HA VAL A 661 -2.065 3.425 0.572 1.00 0.00 H new ATOM 0 HB VAL A 661 -1.010 3.846 -2.248 1.00 0.00 H new ATOM 0 HG11 VAL A 661 1.106 2.918 -1.394 1.00 0.00 H new ATOM 0 HG12 VAL A 661 0.680 4.447 -0.589 1.00 0.00 H new ATOM 0 HG13 VAL A 661 0.428 2.899 0.251 1.00 0.00 H new ATOM 0 HG21 VAL A 661 -0.657 1.404 -2.211 1.00 0.00 H new ATOM 0 HG22 VAL A 661 -1.413 1.326 -0.602 1.00 0.00 H new ATOM 0 HG23 VAL A 661 -2.374 1.827 -2.013 1.00 0.00 H new ATOM 477 N VAL A 662 -1.507 6.213 -1.131 1.00 0.00 N ATOM 478 CA VAL A 662 -1.107 7.609 -1.033 1.00 0.00 C ATOM 479 C VAL A 662 -1.757 8.291 0.165 1.00 0.00 C ATOM 480 O VAL A 662 -1.180 9.192 0.767 1.00 0.00 O ATOM 481 CB VAL A 662 -1.490 8.368 -2.318 1.00 0.00 C ATOM 482 CG1 VAL A 662 -1.336 9.875 -2.139 1.00 0.00 C ATOM 483 CG2 VAL A 662 -0.654 7.878 -3.491 1.00 0.00 C ATOM 0 H VAL A 662 -1.719 5.908 -2.081 1.00 0.00 H new ATOM 0 HA VAL A 662 -0.025 7.631 -0.902 1.00 0.00 H new ATOM 0 HB VAL A 662 -2.540 8.166 -2.529 1.00 0.00 H new ATOM 0 HG11 VAL A 662 -1.614 10.381 -3.063 1.00 0.00 H new ATOM 0 HG12 VAL A 662 -1.984 10.214 -1.331 1.00 0.00 H new ATOM 0 HG13 VAL A 662 -0.300 10.108 -1.895 1.00 0.00 H new ATOM 0 HG21 VAL A 662 -0.936 8.423 -4.392 1.00 0.00 H new ATOM 0 HG22 VAL A 662 0.402 8.046 -3.281 1.00 0.00 H new ATOM 0 HG23 VAL A 662 -0.829 6.813 -3.642 1.00 0.00 H new ATOM 493 N ILE A 663 -2.964 7.861 0.493 1.00 0.00 N ATOM 494 CA ILE A 663 -3.703 8.436 1.604 1.00 0.00 C ATOM 495 C ILE A 663 -3.223 7.887 2.946 1.00 0.00 C ATOM 496 O ILE A 663 -3.214 8.600 3.948 1.00 0.00 O ATOM 497 CB ILE A 663 -5.213 8.181 1.428 1.00 0.00 C ATOM 498 CG1 ILE A 663 -6.026 9.328 2.034 1.00 0.00 C ATOM 499 CG2 ILE A 663 -5.629 6.843 2.031 1.00 0.00 C ATOM 500 CD1 ILE A 663 -6.858 10.082 1.019 1.00 0.00 C ATOM 0 H ILE A 663 -3.454 7.113 0.003 1.00 0.00 H new ATOM 0 HA ILE A 663 -3.520 9.511 1.604 1.00 0.00 H new ATOM 0 HB ILE A 663 -5.421 8.137 0.359 1.00 0.00 H new ATOM 0 HG12 ILE A 663 -6.684 8.928 2.806 1.00 0.00 H new ATOM 0 HG13 ILE A 663 -5.346 10.025 2.524 1.00 0.00 H new ATOM 0 HG21 ILE A 663 -6.700 6.697 1.888 1.00 0.00 H new ATOM 0 HG22 ILE A 663 -5.084 6.037 1.539 1.00 0.00 H new ATOM 0 HG23 ILE A 663 -5.401 6.838 3.097 1.00 0.00 H new ATOM 0 HD11 ILE A 663 -7.407 10.880 1.519 1.00 0.00 H new ATOM 0 HD12 ILE A 663 -6.204 10.512 0.260 1.00 0.00 H new ATOM 0 HD13 ILE A 663 -7.563 9.398 0.546 1.00 0.00 H new ATOM 512 N ALA A 664 -2.824 6.621 2.957 1.00 0.00 N ATOM 513 CA ALA A 664 -2.343 5.984 4.176 1.00 0.00 C ATOM 514 C ALA A 664 -0.881 6.333 4.442 1.00 0.00 C ATOM 515 O ALA A 664 -0.438 6.350 5.590 1.00 0.00 O ATOM 516 CB ALA A 664 -2.519 4.475 4.087 1.00 0.00 C ATOM 0 H ALA A 664 -2.824 6.016 2.136 1.00 0.00 H new ATOM 0 HA ALA A 664 -2.935 6.361 5.010 1.00 0.00 H new ATOM 0 HB1 ALA A 664 -2.156 4.012 5.004 1.00 0.00 H new ATOM 0 HB2 ALA A 664 -3.575 4.239 3.955 1.00 0.00 H new ATOM 0 HB3 ALA A 664 -1.953 4.092 3.238 1.00 0.00 H new ATOM 522 N VAL A 665 -0.139 6.618 3.376 1.00 0.00 N ATOM 523 CA VAL A 665 1.263 6.974 3.494 1.00 0.00 C ATOM 524 C VAL A 665 1.403 8.461 3.789 1.00 0.00 C ATOM 525 O VAL A 665 2.299 8.886 4.518 1.00 0.00 O ATOM 526 CB VAL A 665 2.039 6.611 2.208 1.00 0.00 C ATOM 527 CG1 VAL A 665 1.267 7.036 0.965 1.00 0.00 C ATOM 528 CG2 VAL A 665 3.420 7.238 2.221 1.00 0.00 C ATOM 0 H VAL A 665 -0.491 6.608 2.419 1.00 0.00 H new ATOM 0 HA VAL A 665 1.690 6.404 4.320 1.00 0.00 H new ATOM 0 HB VAL A 665 2.154 5.527 2.179 1.00 0.00 H new ATOM 0 HG11 VAL A 665 1.836 6.769 0.074 1.00 0.00 H new ATOM 0 HG12 VAL A 665 0.302 6.529 0.945 1.00 0.00 H new ATOM 0 HG13 VAL A 665 1.110 8.114 0.985 1.00 0.00 H new ATOM 0 HG21 VAL A 665 3.950 6.970 1.307 1.00 0.00 H new ATOM 0 HG22 VAL A 665 3.327 8.322 2.282 1.00 0.00 H new ATOM 0 HG23 VAL A 665 3.977 6.873 3.084 1.00 0.00 H new ATOM 538 N ILE A 666 0.494 9.241 3.220 1.00 0.00 N ATOM 539 CA ILE A 666 0.479 10.677 3.410 1.00 0.00 C ATOM 540 C ILE A 666 -0.208 11.025 4.721 1.00 0.00 C ATOM 541 O ILE A 666 0.193 11.953 5.417 1.00 0.00 O ATOM 542 CB ILE A 666 -0.269 11.362 2.254 1.00 0.00 C ATOM 543 CG1 ILE A 666 0.539 11.255 0.959 1.00 0.00 C ATOM 544 CG2 ILE A 666 -0.563 12.819 2.583 1.00 0.00 C ATOM 545 CD1 ILE A 666 1.827 12.051 0.982 1.00 0.00 C ATOM 0 H ILE A 666 -0.250 8.893 2.616 1.00 0.00 H new ATOM 0 HA ILE A 666 1.510 11.029 3.433 1.00 0.00 H new ATOM 0 HB ILE A 666 -1.221 10.850 2.113 1.00 0.00 H new ATOM 0 HG12 ILE A 666 0.772 10.207 0.772 1.00 0.00 H new ATOM 0 HG13 ILE A 666 -0.076 11.598 0.127 1.00 0.00 H new ATOM 0 HG21 ILE A 666 -1.092 13.281 1.749 1.00 0.00 H new ATOM 0 HG22 ILE A 666 -1.181 12.872 3.479 1.00 0.00 H new ATOM 0 HG23 ILE A 666 0.374 13.349 2.756 1.00 0.00 H new ATOM 0 HD11 ILE A 666 2.347 11.928 0.032 1.00 0.00 H new ATOM 0 HD12 ILE A 666 1.600 13.106 1.138 1.00 0.00 H new ATOM 0 HD13 ILE A 666 2.462 11.693 1.792 1.00 0.00 H new ATOM 557 N ALA A 667 -1.251 10.268 5.042 1.00 0.00 N ATOM 558 CA ALA A 667 -2.015 10.479 6.264 1.00 0.00 C ATOM 559 C ALA A 667 -1.102 10.784 7.447 1.00 0.00 C ATOM 560 O ALA A 667 -1.469 11.540 8.345 1.00 0.00 O ATOM 561 CB ALA A 667 -2.873 9.260 6.548 1.00 0.00 C ATOM 0 H ALA A 667 -1.588 9.496 4.467 1.00 0.00 H new ATOM 0 HA ALA A 667 -2.661 11.345 6.121 1.00 0.00 H new ATOM 0 HB1 ALA A 667 -3.443 9.421 7.463 1.00 0.00 H new ATOM 0 HB2 ALA A 667 -3.559 9.096 5.717 1.00 0.00 H new ATOM 0 HB3 ALA A 667 -2.234 8.385 6.668 1.00 0.00 H new ATOM 567 N LEU A 668 0.093 10.200 7.435 1.00 0.00 N ATOM 568 CA LEU A 668 1.054 10.419 8.497 1.00 0.00 C ATOM 569 C LEU A 668 1.853 11.695 8.249 1.00 0.00 C ATOM 570 O LEU A 668 1.775 12.649 9.023 1.00 0.00 O ATOM 571 CB LEU A 668 2.002 9.227 8.592 1.00 0.00 C ATOM 572 CG LEU A 668 3.142 9.387 9.595 1.00 0.00 C ATOM 573 CD1 LEU A 668 2.663 10.138 10.829 1.00 0.00 C ATOM 574 CD2 LEU A 668 3.700 8.025 9.973 1.00 0.00 C ATOM 0 H LEU A 668 0.414 9.572 6.698 1.00 0.00 H new ATOM 0 HA LEU A 668 0.511 10.527 9.436 1.00 0.00 H new ATOM 0 HB2 LEU A 668 1.424 8.343 8.860 1.00 0.00 H new ATOM 0 HB3 LEU A 668 2.429 9.042 7.606 1.00 0.00 H new ATOM 0 HG LEU A 668 3.939 9.970 9.133 1.00 0.00 H new ATOM 0 HD11 LEU A 668 3.488 10.243 11.534 1.00 0.00 H new ATOM 0 HD12 LEU A 668 2.306 11.126 10.538 1.00 0.00 H new ATOM 0 HD13 LEU A 668 1.852 9.583 11.300 1.00 0.00 H new ATOM 0 HD21 LEU A 668 4.512 8.151 10.689 1.00 0.00 H new ATOM 0 HD22 LEU A 668 2.912 7.420 10.421 1.00 0.00 H new ATOM 0 HD23 LEU A 668 4.077 7.526 9.080 1.00 0.00 H new ATOM 586 N PHE A 669 2.614 11.711 7.158 1.00 0.00 N ATOM 587 CA PHE A 669 3.416 12.877 6.805 1.00 0.00 C ATOM 588 C PHE A 669 2.543 14.125 6.757 1.00 0.00 C ATOM 589 O PHE A 669 3.022 15.241 6.955 1.00 0.00 O ATOM 590 CB PHE A 669 4.103 12.658 5.455 1.00 0.00 C ATOM 591 CG PHE A 669 5.601 12.740 5.522 1.00 0.00 C ATOM 592 CD1 PHE A 669 6.227 13.902 5.945 1.00 0.00 C ATOM 593 CD2 PHE A 669 6.384 11.655 5.161 1.00 0.00 C ATOM 594 CE1 PHE A 669 7.605 13.980 6.007 1.00 0.00 C ATOM 595 CE2 PHE A 669 7.763 11.727 5.221 1.00 0.00 C ATOM 596 CZ PHE A 669 8.374 12.891 5.644 1.00 0.00 C ATOM 0 H PHE A 669 2.692 10.931 6.505 1.00 0.00 H new ATOM 0 HA PHE A 669 4.182 13.017 7.568 1.00 0.00 H new ATOM 0 HB2 PHE A 669 3.818 11.680 5.066 1.00 0.00 H new ATOM 0 HB3 PHE A 669 3.738 13.401 4.746 1.00 0.00 H new ATOM 0 HD1 PHE A 669 5.631 14.756 6.229 1.00 0.00 H new ATOM 0 HD2 PHE A 669 5.911 10.743 4.829 1.00 0.00 H new ATOM 0 HE1 PHE A 669 8.081 14.891 6.339 1.00 0.00 H new ATOM 0 HE2 PHE A 669 8.362 10.874 4.937 1.00 0.00 H new ATOM 0 HZ PHE A 669 9.451 12.950 5.691 1.00 0.00 H new ATOM 606 N ALA A 670 1.258 13.919 6.501 1.00 0.00 N ATOM 607 CA ALA A 670 0.304 15.011 6.430 1.00 0.00 C ATOM 608 C ALA A 670 0.082 15.636 7.805 1.00 0.00 C ATOM 609 O ALA A 670 -0.331 16.790 7.906 1.00 0.00 O ATOM 610 CB ALA A 670 -1.012 14.519 5.844 1.00 0.00 C ATOM 0 H ALA A 670 0.853 12.997 6.338 1.00 0.00 H new ATOM 0 HA ALA A 670 0.712 15.782 5.776 1.00 0.00 H new ATOM 0 HB1 ALA A 670 -1.720 15.346 5.795 1.00 0.00 H new ATOM 0 HB2 ALA A 670 -0.840 14.129 4.841 1.00 0.00 H new ATOM 0 HB3 ALA A 670 -1.419 13.729 6.476 1.00 0.00 H new ATOM 616 N ILE A 671 0.358 14.873 8.866 1.00 0.00 N ATOM 617 CA ILE A 671 0.183 15.375 10.223 1.00 0.00 C ATOM 618 C ILE A 671 1.415 16.123 10.693 1.00 0.00 C ATOM 619 O ILE A 671 1.318 17.132 11.387 1.00 0.00 O ATOM 620 CB ILE A 671 -0.115 14.239 11.215 1.00 0.00 C ATOM 621 CG1 ILE A 671 -1.215 13.324 10.674 1.00 0.00 C ATOM 622 CG2 ILE A 671 -0.513 14.811 12.564 1.00 0.00 C ATOM 623 CD1 ILE A 671 -1.088 11.888 11.135 1.00 0.00 C ATOM 0 H ILE A 671 0.700 13.914 8.809 1.00 0.00 H new ATOM 0 HA ILE A 671 -0.669 16.055 10.195 1.00 0.00 H new ATOM 0 HB ILE A 671 0.790 13.644 11.342 1.00 0.00 H new ATOM 0 HG12 ILE A 671 -2.185 13.712 10.985 1.00 0.00 H new ATOM 0 HG13 ILE A 671 -1.195 13.350 9.585 1.00 0.00 H new ATOM 0 HG21 ILE A 671 -0.721 13.996 13.257 1.00 0.00 H new ATOM 0 HG22 ILE A 671 0.301 15.421 12.955 1.00 0.00 H new ATOM 0 HG23 ILE A 671 -1.405 15.427 12.449 1.00 0.00 H new ATOM 0 HD11 ILE A 671 -1.901 11.297 10.713 1.00 0.00 H new ATOM 0 HD12 ILE A 671 -0.133 11.482 10.801 1.00 0.00 H new ATOM 0 HD13 ILE A 671 -1.138 11.849 12.223 1.00 0.00 H new ATOM 635 N ALA A 672 2.571 15.622 10.303 1.00 0.00 N ATOM 636 CA ALA A 672 3.832 16.238 10.670 1.00 0.00 C ATOM 637 C ALA A 672 3.905 17.664 10.149 1.00 0.00 C ATOM 638 O ALA A 672 4.536 18.532 10.749 1.00 0.00 O ATOM 639 CB ALA A 672 4.965 15.416 10.109 1.00 0.00 C ATOM 0 H ALA A 672 2.663 14.784 9.728 1.00 0.00 H new ATOM 0 HA ALA A 672 3.911 16.273 11.757 1.00 0.00 H new ATOM 0 HB1 ALA A 672 5.916 15.874 10.381 1.00 0.00 H new ATOM 0 HB2 ALA A 672 4.918 14.406 10.517 1.00 0.00 H new ATOM 0 HB3 ALA A 672 4.881 15.373 9.023 1.00 0.00 H new ATOM 645 N LYS A 673 3.248 17.895 9.025 1.00 0.00 N ATOM 646 CA LYS A 673 3.219 19.215 8.412 1.00 0.00 C ATOM 647 C LYS A 673 2.039 20.030 8.934 1.00 0.00 C ATOM 648 O LYS A 673 2.013 21.254 8.801 1.00 0.00 O ATOM 649 CB LYS A 673 3.160 19.113 6.883 1.00 0.00 C ATOM 650 CG LYS A 673 2.425 17.884 6.364 1.00 0.00 C ATOM 651 CD LYS A 673 1.465 18.242 5.243 1.00 0.00 C ATOM 652 CE LYS A 673 2.029 17.870 3.880 1.00 0.00 C ATOM 653 NZ LYS A 673 2.166 19.059 2.993 1.00 0.00 N ATOM 0 H LYS A 673 2.725 17.183 8.515 1.00 0.00 H new ATOM 0 HA LYS A 673 4.142 19.727 8.685 1.00 0.00 H new ATOM 0 HB2 LYS A 673 2.674 20.006 6.490 1.00 0.00 H new ATOM 0 HB3 LYS A 673 4.177 19.106 6.492 1.00 0.00 H new ATOM 0 HG2 LYS A 673 3.148 17.151 6.005 1.00 0.00 H new ATOM 0 HG3 LYS A 673 1.875 17.416 7.180 1.00 0.00 H new ATOM 0 HD2 LYS A 673 0.517 17.727 5.397 1.00 0.00 H new ATOM 0 HD3 LYS A 673 1.255 19.311 5.271 1.00 0.00 H new ATOM 0 HE2 LYS A 673 3.003 17.397 4.007 1.00 0.00 H new ATOM 0 HE3 LYS A 673 1.378 17.136 3.405 1.00 0.00 H new ATOM 0 HZ1 LYS A 673 2.553 18.764 2.074 1.00 0.00 H new ATOM 0 HZ2 LYS A 673 1.233 19.496 2.851 1.00 0.00 H new ATOM 0 HZ3 LYS A 673 2.808 19.749 3.434 1.00 0.00 H new ATOM 667 N PHE A 674 1.061 19.347 9.526 1.00 0.00 N ATOM 668 CA PHE A 674 -0.119 20.015 10.063 1.00 0.00 C ATOM 669 C PHE A 674 0.055 20.339 11.542 1.00 0.00 C ATOM 670 O PHE A 674 -0.455 21.348 12.030 1.00 0.00 O ATOM 671 CB PHE A 674 -1.355 19.136 9.872 1.00 0.00 C ATOM 672 CG PHE A 674 -2.524 19.861 9.268 1.00 0.00 C ATOM 673 CD1 PHE A 674 -3.263 20.759 10.021 1.00 0.00 C ATOM 674 CD2 PHE A 674 -2.883 19.644 7.947 1.00 0.00 C ATOM 675 CE1 PHE A 674 -4.340 21.427 9.467 1.00 0.00 C ATOM 676 CE2 PHE A 674 -3.958 20.308 7.389 1.00 0.00 C ATOM 677 CZ PHE A 674 -4.687 21.201 8.150 1.00 0.00 C ATOM 0 H PHE A 674 1.064 18.334 9.645 1.00 0.00 H new ATOM 0 HA PHE A 674 -0.250 20.950 9.519 1.00 0.00 H new ATOM 0 HB2 PHE A 674 -1.094 18.291 9.235 1.00 0.00 H new ATOM 0 HB3 PHE A 674 -1.652 18.727 10.838 1.00 0.00 H new ATOM 0 HD1 PHE A 674 -2.995 20.939 11.052 1.00 0.00 H new ATOM 0 HD2 PHE A 674 -2.316 18.948 7.347 1.00 0.00 H new ATOM 0 HE1 PHE A 674 -4.909 22.125 10.064 1.00 0.00 H new ATOM 0 HE2 PHE A 674 -4.228 20.129 6.359 1.00 0.00 H new ATOM 0 HZ PHE A 674 -5.527 21.722 7.715 1.00 0.00 H new ATOM 687 N VAL A 675 0.770 19.475 12.255 1.00 0.00 N ATOM 688 CA VAL A 675 0.999 19.673 13.680 1.00 0.00 C ATOM 689 C VAL A 675 2.328 20.379 13.943 1.00 0.00 C ATOM 690 O VAL A 675 2.628 20.748 15.079 1.00 0.00 O ATOM 691 CB VAL A 675 0.974 18.334 14.442 1.00 0.00 C ATOM 692 CG1 VAL A 675 1.106 18.563 15.940 1.00 0.00 C ATOM 693 CG2 VAL A 675 -0.300 17.565 14.124 1.00 0.00 C ATOM 0 H VAL A 675 1.199 18.634 11.870 1.00 0.00 H new ATOM 0 HA VAL A 675 0.188 20.305 14.043 1.00 0.00 H new ATOM 0 HB VAL A 675 1.826 17.737 14.116 1.00 0.00 H new ATOM 0 HG11 VAL A 675 1.086 17.604 16.458 1.00 0.00 H new ATOM 0 HG12 VAL A 675 2.049 19.069 16.149 1.00 0.00 H new ATOM 0 HG13 VAL A 675 0.278 19.181 16.288 1.00 0.00 H new ATOM 0 HG21 VAL A 675 -0.302 16.622 14.670 1.00 0.00 H new ATOM 0 HG22 VAL A 675 -1.166 18.157 14.420 1.00 0.00 H new ATOM 0 HG23 VAL A 675 -0.346 17.364 13.054 1.00 0.00 H new ATOM 703 N PHE A 676 3.119 20.570 12.891 1.00 0.00 N ATOM 704 CA PHE A 676 4.409 21.239 13.023 1.00 0.00 C ATOM 705 C PHE A 676 4.606 22.259 11.906 1.00 0.00 C ATOM 706 O PHE A 676 3.801 22.253 10.951 1.00 0.00 O ATOM 707 CB PHE A 676 5.552 20.222 13.002 1.00 0.00 C ATOM 708 CG PHE A 676 5.309 19.013 13.863 1.00 0.00 C ATOM 709 CD1 PHE A 676 4.328 18.092 13.531 1.00 0.00 C ATOM 710 CD2 PHE A 676 6.068 18.797 15.002 1.00 0.00 C ATOM 711 CE1 PHE A 676 4.109 16.977 14.319 1.00 0.00 C ATOM 712 CE2 PHE A 676 5.852 17.685 15.795 1.00 0.00 C ATOM 713 CZ PHE A 676 4.872 16.774 15.452 1.00 0.00 C ATOM 714 OXT PHE A 676 5.563 23.056 11.996 1.00 0.00 O ATOM 0 H PHE A 676 2.891 20.273 11.942 1.00 0.00 H new ATOM 0 HA PHE A 676 4.418 21.759 13.981 1.00 0.00 H new ATOM 0 HB2 PHE A 676 5.717 19.897 11.975 1.00 0.00 H new ATOM 0 HB3 PHE A 676 6.468 20.713 13.332 1.00 0.00 H new ATOM 0 HD1 PHE A 676 3.728 18.247 12.647 1.00 0.00 H new ATOM 0 HD2 PHE A 676 6.837 19.505 15.273 1.00 0.00 H new ATOM 0 HE1 PHE A 676 3.342 16.266 14.049 1.00 0.00 H new ATOM 0 HE2 PHE A 676 6.449 17.529 16.681 1.00 0.00 H new ATOM 0 HZ PHE A 676 4.703 15.904 16.069 1.00 0.00 H new