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= -0.298 K(o=-1,f=-3.6!) USER MOD Set 1.2: A 643 ASN : amide:sc= -0.703 K(o=-1,f=-0.41) USER MOD Single : A 631 SER OG : rot 180:sc= 0 USER MOD Single : A 633 LYS NZ :NH3+ -137:sc= 1.71 (180deg=-1.04) USER MOD Single : A 634 THR OG1 : rot 180:sc= -0.939 USER MOD Single : A 638 GLN : amide:sc= -0.845 K(o=-0.85,f=-1.9!) USER MOD Single : A 646 THR OG1 : rot -53:sc= 0.345 USER MOD Single : A 650 GLN : amide:sc= -0.406 K(o=-0.41,f=-0.99) USER MOD Single : A 659 THR OG1 : rot 180:sc= 0 USER MOD Single : A 673 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 630 8.081 -22.839 2.285 1.00 0.00 N ATOM 2 CA GLY A 630 8.812 -21.629 2.750 1.00 0.00 C ATOM 3 C GLY A 630 10.056 -21.352 1.930 1.00 0.00 C ATOM 4 O GLY A 630 11.068 -22.038 2.073 1.00 0.00 O ATOM 0 HA2 GLY A 630 8.148 -20.766 2.700 1.00 0.00 H new ATOM 0 HA3 GLY A 630 9.091 -21.757 3.796 1.00 0.00 H new ATOM 10 N SER A 631 9.981 -20.343 1.067 1.00 0.00 N ATOM 11 CA SER A 631 11.111 -19.977 0.222 1.00 0.00 C ATOM 12 C SER A 631 11.554 -18.543 0.497 1.00 0.00 C ATOM 13 O SER A 631 12.747 -18.267 0.624 1.00 0.00 O ATOM 14 CB SER A 631 10.746 -20.140 -1.256 1.00 0.00 C ATOM 15 OG SER A 631 11.314 -21.321 -1.793 1.00 0.00 O ATOM 0 H SER A 631 9.151 -19.766 0.935 1.00 0.00 H new ATOM 0 HA SER A 631 11.940 -20.644 0.457 1.00 0.00 H new ATOM 0 HB2 SER A 631 9.662 -20.172 -1.365 1.00 0.00 H new ATOM 0 HB3 SER A 631 11.098 -19.275 -1.818 1.00 0.00 H new ATOM 0 HG SER A 631 11.065 -21.404 -2.737 1.00 0.00 H new ATOM 21 N ASP A 632 10.588 -17.634 0.593 1.00 0.00 N ATOM 22 CA ASP A 632 10.891 -16.233 0.857 1.00 0.00 C ATOM 23 C ASP A 632 9.914 -15.633 1.867 1.00 0.00 C ATOM 24 O ASP A 632 10.099 -15.761 3.077 1.00 0.00 O ATOM 25 CB ASP A 632 10.883 -15.428 -0.444 1.00 0.00 C ATOM 26 CG ASP A 632 11.264 -13.976 -0.231 1.00 0.00 C ATOM 27 OD1 ASP A 632 12.470 -13.662 -0.303 1.00 0.00 O ATOM 28 OD2 ASP A 632 10.355 -13.153 0.007 1.00 0.00 O ATOM 0 H ASP A 632 9.594 -17.842 0.492 1.00 0.00 H new ATOM 0 HA ASP A 632 11.890 -16.183 1.291 1.00 0.00 H new ATOM 0 HB2 ASP A 632 11.576 -15.882 -1.152 1.00 0.00 H new ATOM 0 HB3 ASP A 632 9.891 -15.478 -0.892 1.00 0.00 H new ATOM 33 N LYS A 633 8.879 -14.979 1.360 1.00 0.00 N ATOM 34 CA LYS A 633 7.867 -14.351 2.202 1.00 0.00 C ATOM 35 C LYS A 633 7.305 -15.339 3.218 1.00 0.00 C ATOM 36 O LYS A 633 7.106 -14.999 4.384 1.00 0.00 O ATOM 37 CB LYS A 633 6.734 -13.800 1.336 1.00 0.00 C ATOM 38 CG LYS A 633 6.037 -14.865 0.505 1.00 0.00 C ATOM 39 CD LYS A 633 5.522 -14.301 -0.808 1.00 0.00 C ATOM 40 CE LYS A 633 4.137 -13.698 -0.651 1.00 0.00 C ATOM 41 NZ LYS A 633 3.283 -13.951 -1.845 1.00 0.00 N ATOM 0 H LYS A 633 8.716 -14.868 0.359 1.00 0.00 H new ATOM 0 HA LYS A 633 8.341 -13.533 2.745 1.00 0.00 H new ATOM 0 HB2 LYS A 633 6.000 -13.312 1.978 1.00 0.00 H new ATOM 0 HB3 LYS A 633 7.134 -13.035 0.671 1.00 0.00 H new ATOM 0 HG2 LYS A 633 6.730 -15.682 0.304 1.00 0.00 H new ATOM 0 HG3 LYS A 633 5.206 -15.284 1.072 1.00 0.00 H new ATOM 0 HD2 LYS A 633 6.212 -13.540 -1.174 1.00 0.00 H new ATOM 0 HD3 LYS A 633 5.493 -15.091 -1.558 1.00 0.00 H new ATOM 0 HE2 LYS A 633 3.657 -14.116 0.234 1.00 0.00 H new ATOM 0 HE3 LYS A 633 4.225 -12.624 -0.488 1.00 0.00 H new ATOM 0 HZ1 LYS A 633 2.761 -13.085 -2.088 1.00 0.00 H new ATOM 0 HZ2 LYS A 633 3.882 -14.231 -2.647 1.00 0.00 H new ATOM 0 HZ3 LYS A 633 2.608 -14.714 -1.634 1.00 0.00 H new ATOM 55 N THR A 634 7.053 -16.564 2.768 1.00 0.00 N ATOM 56 CA THR A 634 6.514 -17.601 3.649 1.00 0.00 C ATOM 57 C THR A 634 6.338 -18.932 2.933 1.00 0.00 C ATOM 58 O THR A 634 6.270 -19.988 3.563 1.00 0.00 O ATOM 59 CB THR A 634 5.183 -17.154 4.261 1.00 0.00 C ATOM 60 OG1 THR A 634 4.732 -15.948 3.669 1.00 0.00 O ATOM 61 CG2 THR A 634 5.256 -16.931 5.756 1.00 0.00 C ATOM 0 H THR A 634 7.211 -16.864 1.806 1.00 0.00 H new ATOM 0 HA THR A 634 7.243 -17.750 4.445 1.00 0.00 H new ATOM 0 HB THR A 634 4.490 -17.972 4.064 1.00 0.00 H new ATOM 0 HG1 THR A 634 3.880 -15.683 4.075 1.00 0.00 H new ATOM 0 HG21 THR A 634 4.280 -16.616 6.125 1.00 0.00 H new ATOM 0 HG22 THR A 634 5.548 -17.859 6.248 1.00 0.00 H new ATOM 0 HG23 THR A 634 5.993 -16.157 5.973 1.00 0.00 H new ATOM 69 N LEU A 635 6.277 -18.866 1.625 1.00 0.00 N ATOM 70 CA LEU A 635 6.121 -20.053 0.791 1.00 0.00 C ATOM 71 C LEU A 635 6.025 -19.686 -0.684 1.00 0.00 C ATOM 72 O LEU A 635 6.849 -20.120 -1.489 1.00 0.00 O ATOM 73 CB LEU A 635 4.902 -20.878 1.218 1.00 0.00 C ATOM 74 CG LEU A 635 4.578 -22.080 0.320 1.00 0.00 C ATOM 75 CD1 LEU A 635 3.794 -21.639 -0.907 1.00 0.00 C ATOM 76 CD2 LEU A 635 5.854 -22.804 -0.094 1.00 0.00 C ATOM 0 H LEU A 635 6.333 -17.993 1.101 1.00 0.00 H new ATOM 0 HA LEU A 635 7.012 -20.665 0.931 1.00 0.00 H new ATOM 0 HB2 LEU A 635 5.065 -21.238 2.234 1.00 0.00 H new ATOM 0 HB3 LEU A 635 4.032 -20.222 1.248 1.00 0.00 H new ATOM 0 HG LEU A 635 3.960 -22.773 0.891 1.00 0.00 H new ATOM 0 HD11 LEU A 635 3.575 -22.506 -1.530 1.00 0.00 H new ATOM 0 HD12 LEU A 635 2.860 -21.172 -0.594 1.00 0.00 H new ATOM 0 HD13 LEU A 635 4.384 -20.922 -1.478 1.00 0.00 H new ATOM 0 HD21 LEU A 635 5.601 -23.652 -0.730 1.00 0.00 H new ATOM 0 HD22 LEU A 635 6.499 -22.119 -0.643 1.00 0.00 H new ATOM 0 HD23 LEU A 635 6.375 -23.160 0.795 1.00 0.00 H new ATOM 88 N PRO A 636 5.033 -18.870 -1.065 1.00 0.00 N ATOM 89 CA PRO A 636 4.874 -18.452 -2.454 1.00 0.00 C ATOM 90 C PRO A 636 6.130 -17.748 -2.947 1.00 0.00 C ATOM 91 O PRO A 636 6.383 -17.668 -4.149 1.00 0.00 O ATOM 92 CB PRO A 636 3.676 -17.496 -2.431 1.00 0.00 C ATOM 93 CG PRO A 636 3.452 -17.154 -0.994 1.00 0.00 C ATOM 94 CD PRO A 636 4.022 -18.283 -0.180 1.00 0.00 C ATOM 0 HA PRO A 636 4.714 -19.292 -3.129 1.00 0.00 H new ATOM 0 HB2 PRO A 636 3.880 -16.601 -3.018 1.00 0.00 H new ATOM 0 HB3 PRO A 636 2.793 -17.966 -2.863 1.00 0.00 H new ATOM 0 HG2 PRO A 636 3.939 -16.212 -0.741 1.00 0.00 H new ATOM 0 HG3 PRO A 636 2.389 -17.029 -0.788 1.00 0.00 H new ATOM 0 HD2 PRO A 636 4.463 -17.924 0.750 1.00 0.00 H new ATOM 0 HD3 PRO A 636 3.255 -19.009 0.090 1.00 0.00 H new ATOM 102 N ASP A 637 6.922 -17.265 -1.987 1.00 0.00 N ATOM 103 CA ASP A 637 8.183 -16.580 -2.258 1.00 0.00 C ATOM 104 C ASP A 637 8.172 -15.836 -3.592 1.00 0.00 C ATOM 105 O ASP A 637 9.163 -15.820 -4.322 1.00 0.00 O ATOM 106 CB ASP A 637 9.325 -17.590 -2.202 1.00 0.00 C ATOM 107 CG ASP A 637 9.487 -18.380 -3.489 1.00 0.00 C ATOM 108 OD1 ASP A 637 8.657 -19.280 -3.741 1.00 0.00 O ATOM 109 OD2 ASP A 637 10.441 -18.098 -4.243 1.00 0.00 O ATOM 0 H ASP A 637 6.703 -17.340 -0.994 1.00 0.00 H new ATOM 0 HA ASP A 637 8.327 -15.820 -1.490 1.00 0.00 H new ATOM 0 HB2 ASP A 637 10.256 -17.065 -1.986 1.00 0.00 H new ATOM 0 HB3 ASP A 637 9.150 -18.282 -1.378 1.00 0.00 H new ATOM 114 N GLN A 638 7.042 -15.220 -3.888 1.00 0.00 N ATOM 115 CA GLN A 638 6.869 -14.461 -5.121 1.00 0.00 C ATOM 116 C GLN A 638 7.268 -15.290 -6.339 1.00 0.00 C ATOM 117 O GLN A 638 8.449 -15.403 -6.667 1.00 0.00 O ATOM 118 CB GLN A 638 7.695 -13.176 -5.069 1.00 0.00 C ATOM 119 CG GLN A 638 7.193 -12.173 -4.044 1.00 0.00 C ATOM 120 CD GLN A 638 7.402 -10.736 -4.483 1.00 0.00 C ATOM 121 OE1 GLN A 638 6.447 -9.973 -4.623 1.00 0.00 O ATOM 122 NE2 GLN A 638 8.657 -10.361 -4.702 1.00 0.00 N ATOM 0 H GLN A 638 6.219 -15.229 -3.285 1.00 0.00 H new ATOM 0 HA GLN A 638 5.814 -14.205 -5.215 1.00 0.00 H new ATOM 0 HB2 GLN A 638 8.731 -13.428 -4.841 1.00 0.00 H new ATOM 0 HB3 GLN A 638 7.690 -12.710 -6.054 1.00 0.00 H new ATOM 0 HG2 GLN A 638 6.132 -12.343 -3.864 1.00 0.00 H new ATOM 0 HG3 GLN A 638 7.707 -12.338 -3.097 1.00 0.00 H new ATOM 0 HE21 GLN A 638 9.418 -11.028 -4.573 1.00 0.00 H new ATOM 0 HE22 GLN A 638 8.860 -9.406 -4.999 1.00 0.00 H new ATOM 131 N GLY A 639 6.273 -15.866 -7.004 1.00 0.00 N ATOM 132 CA GLY A 639 6.536 -16.677 -8.178 1.00 0.00 C ATOM 133 C GLY A 639 5.268 -17.041 -8.922 1.00 0.00 C ATOM 134 O GLY A 639 5.234 -17.021 -10.153 1.00 0.00 O ATOM 0 H GLY A 639 5.288 -15.786 -6.751 1.00 0.00 H new ATOM 0 HA2 GLY A 639 7.205 -16.136 -8.848 1.00 0.00 H new ATOM 0 HA3 GLY A 639 7.053 -17.589 -7.879 1.00 0.00 H new ATOM 138 N ASP A 640 4.220 -17.371 -8.174 1.00 0.00 N ATOM 139 CA ASP A 640 2.942 -17.738 -8.770 1.00 0.00 C ATOM 140 C ASP A 640 2.154 -16.494 -9.166 1.00 0.00 C ATOM 141 O ASP A 640 1.518 -16.460 -10.220 1.00 0.00 O ATOM 142 CB ASP A 640 2.124 -18.585 -7.793 1.00 0.00 C ATOM 143 CG ASP A 640 1.302 -19.648 -8.496 1.00 0.00 C ATOM 144 OD1 ASP A 640 0.123 -19.828 -8.126 1.00 0.00 O ATOM 145 OD2 ASP A 640 1.838 -20.299 -9.418 1.00 0.00 O ATOM 0 H ASP A 640 4.231 -17.392 -7.154 1.00 0.00 H new ATOM 0 HA ASP A 640 3.141 -18.324 -9.668 1.00 0.00 H new ATOM 0 HB2 ASP A 640 2.796 -19.062 -7.080 1.00 0.00 H new ATOM 0 HB3 ASP A 640 1.461 -17.936 -7.221 1.00 0.00 H new ATOM 150 N ASN A 641 2.202 -15.473 -8.316 1.00 0.00 N ATOM 151 CA ASN A 641 1.494 -14.226 -8.579 1.00 0.00 C ATOM 152 C ASN A 641 1.738 -13.211 -7.465 1.00 0.00 C ATOM 153 O ASN A 641 1.016 -13.183 -6.469 1.00 0.00 O ATOM 154 CB ASN A 641 -0.007 -14.486 -8.728 1.00 0.00 C ATOM 155 CG ASN A 641 -0.637 -13.631 -9.810 1.00 0.00 C ATOM 156 OD1 ASN A 641 0.060 -13.039 -10.634 1.00 0.00 O ATOM 157 ND2 ASN A 641 -1.963 -13.562 -9.812 1.00 0.00 N ATOM 0 H ASN A 641 2.724 -15.485 -7.440 1.00 0.00 H new ATOM 0 HA ASN A 641 1.879 -13.813 -9.511 1.00 0.00 H new ATOM 0 HB2 ASN A 641 -0.169 -15.539 -8.960 1.00 0.00 H new ATOM 0 HB3 ASN A 641 -0.503 -14.289 -7.778 1.00 0.00 H new ATOM 0 HD21 ASN A 641 -2.443 -13.002 -10.516 1.00 0.00 H new ATOM 0 HD22 ASN A 641 -2.501 -14.069 -9.110 1.00 0.00 H new ATOM 164 N ASP A 642 2.756 -12.376 -7.645 1.00 0.00 N ATOM 165 CA ASP A 642 3.091 -11.353 -6.660 1.00 0.00 C ATOM 166 C ASP A 642 2.033 -10.250 -6.640 1.00 0.00 C ATOM 167 O ASP A 642 1.929 -9.490 -5.677 1.00 0.00 O ATOM 168 CB ASP A 642 4.463 -10.750 -6.967 1.00 0.00 C ATOM 169 CG ASP A 642 5.521 -11.808 -7.215 1.00 0.00 C ATOM 170 OD1 ASP A 642 6.645 -11.440 -7.617 1.00 0.00 O ATOM 171 OD2 ASP A 642 5.226 -13.004 -7.008 1.00 0.00 O ATOM 0 H ASP A 642 3.364 -12.387 -8.464 1.00 0.00 H new ATOM 0 HA ASP A 642 3.119 -11.825 -5.678 1.00 0.00 H new ATOM 0 HB2 ASP A 642 4.385 -10.106 -7.843 1.00 0.00 H new ATOM 0 HB3 ASP A 642 4.773 -10.119 -6.134 1.00 0.00 H new ATOM 176 N ASN A 643 1.254 -10.170 -7.716 1.00 0.00 N ATOM 177 CA ASN A 643 0.204 -9.166 -7.845 1.00 0.00 C ATOM 178 C ASN A 643 -0.758 -9.184 -6.657 1.00 0.00 C ATOM 179 O ASN A 643 -1.462 -8.206 -6.408 1.00 0.00 O ATOM 180 CB ASN A 643 -0.573 -9.399 -9.140 1.00 0.00 C ATOM 181 CG ASN A 643 0.329 -9.444 -10.358 1.00 0.00 C ATOM 182 OD1 ASN A 643 0.188 -10.315 -11.216 1.00 0.00 O ATOM 183 ND2 ASN A 643 1.263 -8.503 -10.441 1.00 0.00 N ATOM 0 H ASN A 643 1.333 -10.796 -8.518 1.00 0.00 H new ATOM 0 HA ASN A 643 0.684 -8.187 -7.866 1.00 0.00 H new ATOM 0 HB2 ASN A 643 -1.124 -10.336 -9.065 1.00 0.00 H new ATOM 0 HB3 ASN A 643 -1.309 -8.605 -9.266 1.00 0.00 H new ATOM 0 HD21 ASN A 643 1.898 -8.484 -11.239 1.00 0.00 H new ATOM 0 HD22 ASN A 643 1.345 -7.800 -9.707 1.00 0.00 H new ATOM 190 N TRP A 644 -0.793 -10.298 -5.928 1.00 0.00 N ATOM 191 CA TRP A 644 -1.682 -10.428 -4.774 1.00 0.00 C ATOM 192 C TRP A 644 -1.578 -9.209 -3.857 1.00 0.00 C ATOM 193 O TRP A 644 -2.536 -8.853 -3.171 1.00 0.00 O ATOM 194 CB TRP A 644 -1.347 -11.698 -3.987 1.00 0.00 C ATOM 195 CG TRP A 644 -0.064 -11.596 -3.220 1.00 0.00 C ATOM 196 CD1 TRP A 644 1.198 -11.632 -3.733 1.00 0.00 C ATOM 197 CD2 TRP A 644 0.079 -11.432 -1.805 1.00 0.00 C ATOM 198 NE1 TRP A 644 2.121 -11.502 -2.724 1.00 0.00 N ATOM 199 CE2 TRP A 644 1.459 -11.378 -1.530 1.00 0.00 C ATOM 200 CE3 TRP A 644 -0.824 -11.326 -0.744 1.00 0.00 C ATOM 201 CZ2 TRP A 644 1.955 -11.222 -0.238 1.00 0.00 C ATOM 202 CZ3 TRP A 644 -0.330 -11.171 0.538 1.00 0.00 C ATOM 203 CH2 TRP A 644 1.048 -11.120 0.781 1.00 0.00 C ATOM 0 H TRP A 644 -0.219 -11.120 -6.114 1.00 0.00 H new ATOM 0 HA TRP A 644 -2.705 -10.493 -5.145 1.00 0.00 H new ATOM 0 HB2 TRP A 644 -2.161 -11.914 -3.294 1.00 0.00 H new ATOM 0 HB3 TRP A 644 -1.284 -12.539 -4.677 1.00 0.00 H new ATOM 0 HD1 TRP A 644 1.437 -11.746 -4.780 1.00 0.00 H new ATOM 0 HE1 TRP A 644 3.134 -11.498 -2.844 1.00 0.00 H new ATOM 0 HE3 TRP A 644 -1.889 -11.364 -0.922 1.00 0.00 H new ATOM 0 HZ2 TRP A 644 3.017 -11.183 -0.047 1.00 0.00 H new ATOM 0 HZ3 TRP A 644 -1.019 -11.088 1.366 1.00 0.00 H new ATOM 0 HH2 TRP A 644 1.402 -10.998 1.794 1.00 0.00 H new ATOM 214 N TRP A 645 -0.408 -8.577 -3.850 1.00 0.00 N ATOM 215 CA TRP A 645 -0.180 -7.401 -3.019 1.00 0.00 C ATOM 216 C TRP A 645 0.794 -6.433 -3.687 1.00 0.00 C ATOM 217 O TRP A 645 1.403 -5.596 -3.020 1.00 0.00 O ATOM 218 CB TRP A 645 0.359 -7.817 -1.649 1.00 0.00 C ATOM 219 CG TRP A 645 -0.121 -6.945 -0.531 1.00 0.00 C ATOM 220 CD1 TRP A 645 0.354 -5.710 -0.193 1.00 0.00 C ATOM 221 CD2 TRP A 645 -1.170 -7.240 0.398 1.00 0.00 C ATOM 222 NE1 TRP A 645 -0.336 -5.220 0.890 1.00 0.00 N ATOM 223 CE2 TRP A 645 -1.277 -6.141 1.271 1.00 0.00 C ATOM 224 CE3 TRP A 645 -2.030 -8.328 0.575 1.00 0.00 C ATOM 225 CZ2 TRP A 645 -2.208 -6.100 2.305 1.00 0.00 C ATOM 226 CZ3 TRP A 645 -2.954 -8.285 1.602 1.00 0.00 C ATOM 227 CH2 TRP A 645 -3.037 -7.178 2.455 1.00 0.00 C ATOM 0 H TRP A 645 0.396 -8.860 -4.410 1.00 0.00 H new ATOM 0 HA TRP A 645 -1.135 -6.892 -2.891 1.00 0.00 H new ATOM 0 HB2 TRP A 645 0.064 -8.847 -1.449 1.00 0.00 H new ATOM 0 HB3 TRP A 645 1.449 -7.796 -1.674 1.00 0.00 H new ATOM 0 HD1 TRP A 645 1.155 -5.194 -0.702 1.00 0.00 H new ATOM 0 HE1 TRP A 645 -0.174 -4.318 1.337 1.00 0.00 H new ATOM 0 HE3 TRP A 645 -1.973 -9.186 -0.079 1.00 0.00 H new ATOM 0 HZ2 TRP A 645 -2.274 -5.248 2.965 1.00 0.00 H new ATOM 0 HZ3 TRP A 645 -3.623 -9.120 1.749 1.00 0.00 H new ATOM 0 HH2 TRP A 645 -3.770 -7.175 3.248 1.00 0.00 H new ATOM 238 N THR A 646 0.938 -6.549 -5.005 1.00 0.00 N ATOM 239 CA THR A 646 1.839 -5.678 -5.751 1.00 0.00 C ATOM 240 C THR A 646 1.417 -5.570 -7.215 1.00 0.00 C ATOM 241 O THR A 646 2.238 -5.288 -8.088 1.00 0.00 O ATOM 242 CB THR A 646 3.279 -6.194 -5.653 1.00 0.00 C ATOM 243 OG1 THR A 646 4.196 -5.204 -6.082 1.00 0.00 O ATOM 244 CG2 THR A 646 3.533 -7.441 -6.475 1.00 0.00 C ATOM 0 H THR A 646 0.444 -7.235 -5.575 1.00 0.00 H new ATOM 0 HA THR A 646 1.787 -4.683 -5.309 1.00 0.00 H new ATOM 0 HB THR A 646 3.423 -6.440 -4.601 1.00 0.00 H new ATOM 0 HG1 THR A 646 3.944 -4.890 -6.976 1.00 0.00 H new ATOM 0 HG21 THR A 646 4.572 -7.749 -6.358 1.00 0.00 H new ATOM 0 HG22 THR A 646 2.877 -8.242 -6.134 1.00 0.00 H new ATOM 0 HG23 THR A 646 3.333 -7.231 -7.526 1.00 0.00 H new ATOM 252 N GLY A 647 0.133 -5.796 -7.479 1.00 0.00 N ATOM 253 CA GLY A 647 -0.367 -5.718 -8.840 1.00 0.00 C ATOM 254 C GLY A 647 -1.831 -5.327 -8.903 1.00 0.00 C ATOM 255 O GLY A 647 -2.161 -4.171 -9.171 1.00 0.00 O ATOM 0 H GLY A 647 -0.568 -6.031 -6.777 1.00 0.00 H new ATOM 0 HA2 GLY A 647 0.223 -4.992 -9.399 1.00 0.00 H new ATOM 0 HA3 GLY A 647 -0.231 -6.683 -9.329 1.00 0.00 H new ATOM 259 N TRP A 648 -2.712 -6.293 -8.660 1.00 0.00 N ATOM 260 CA TRP A 648 -4.149 -6.045 -8.695 1.00 0.00 C ATOM 261 C TRP A 648 -4.656 -5.532 -7.349 1.00 0.00 C ATOM 262 O TRP A 648 -5.706 -4.896 -7.277 1.00 0.00 O ATOM 263 CB TRP A 648 -4.898 -7.322 -9.082 1.00 0.00 C ATOM 264 CG TRP A 648 -4.698 -8.448 -8.115 1.00 0.00 C ATOM 265 CD1 TRP A 648 -3.797 -9.468 -8.219 1.00 0.00 C ATOM 266 CD2 TRP A 648 -5.418 -8.670 -6.897 1.00 0.00 C ATOM 267 NE1 TRP A 648 -3.911 -10.310 -7.139 1.00 0.00 N ATOM 268 CE2 TRP A 648 -4.899 -9.842 -6.313 1.00 0.00 C ATOM 269 CE3 TRP A 648 -6.450 -7.991 -6.242 1.00 0.00 C ATOM 270 CZ2 TRP A 648 -5.378 -10.348 -5.107 1.00 0.00 C ATOM 271 CZ3 TRP A 648 -6.924 -8.495 -5.045 1.00 0.00 C ATOM 272 CH2 TRP A 648 -6.388 -9.663 -4.488 1.00 0.00 C ATOM 0 H TRP A 648 -2.456 -7.255 -8.437 1.00 0.00 H new ATOM 0 HA TRP A 648 -4.337 -5.277 -9.445 1.00 0.00 H new ATOM 0 HB2 TRP A 648 -5.963 -7.101 -9.155 1.00 0.00 H new ATOM 0 HB3 TRP A 648 -4.570 -7.641 -10.071 1.00 0.00 H new ATOM 0 HD1 TRP A 648 -3.097 -9.595 -9.031 1.00 0.00 H new ATOM 0 HE1 TRP A 648 -3.351 -11.147 -6.978 1.00 0.00 H new ATOM 0 HE3 TRP A 648 -6.869 -7.089 -6.663 1.00 0.00 H new ATOM 0 HZ2 TRP A 648 -4.967 -11.249 -4.676 1.00 0.00 H new ATOM 0 HZ3 TRP A 648 -7.721 -7.979 -4.531 1.00 0.00 H new ATOM 0 HH2 TRP A 648 -6.780 -10.030 -3.551 1.00 0.00 H new ATOM 283 N ARG A 649 -3.898 -5.800 -6.289 1.00 0.00 N ATOM 284 CA ARG A 649 -4.262 -5.356 -4.952 1.00 0.00 C ATOM 285 C ARG A 649 -3.749 -3.944 -4.706 1.00 0.00 C ATOM 286 O ARG A 649 -4.174 -3.270 -3.768 1.00 0.00 O ATOM 287 CB ARG A 649 -3.692 -6.310 -3.902 1.00 0.00 C ATOM 288 CG ARG A 649 -4.545 -6.416 -2.649 1.00 0.00 C ATOM 289 CD ARG A 649 -3.688 -6.573 -1.404 1.00 0.00 C ATOM 290 NE ARG A 649 -3.419 -5.290 -0.759 1.00 0.00 N ATOM 291 CZ ARG A 649 -4.342 -4.570 -0.126 1.00 0.00 C ATOM 292 NH1 ARG A 649 -5.595 -5.002 -0.053 1.00 0.00 N ATOM 293 NH2 ARG A 649 -4.013 -3.414 0.434 1.00 0.00 N ATOM 0 H ARG A 649 -3.025 -6.325 -6.334 1.00 0.00 H new ATOM 0 HA ARG A 649 -5.349 -5.354 -4.872 1.00 0.00 H new ATOM 0 HB2 ARG A 649 -3.585 -7.301 -4.343 1.00 0.00 H new ATOM 0 HB3 ARG A 649 -2.693 -5.976 -3.624 1.00 0.00 H new ATOM 0 HG2 ARG A 649 -5.167 -5.526 -2.554 1.00 0.00 H new ATOM 0 HG3 ARG A 649 -5.219 -7.268 -2.738 1.00 0.00 H new ATOM 0 HD2 ARG A 649 -4.191 -7.235 -0.699 1.00 0.00 H new ATOM 0 HD3 ARG A 649 -2.745 -7.049 -1.671 1.00 0.00 H new ATOM 0 HE ARG A 649 -2.467 -4.924 -0.796 1.00 0.00 H new ATOM 0 HH11 ARG A 649 -5.854 -5.890 -0.483 1.00 0.00 H new ATOM 0 HH12 ARG A 649 -6.299 -4.446 0.433 1.00 0.00 H new ATOM 0 HH21 ARG A 649 -3.052 -3.076 0.380 1.00 0.00 H new ATOM 0 HH22 ARG A 649 -4.721 -2.863 0.919 1.00 0.00 H new ATOM 307 N GLN A 650 -2.825 -3.508 -5.556 1.00 0.00 N ATOM 308 CA GLN A 650 -2.242 -2.185 -5.438 1.00 0.00 C ATOM 309 C GLN A 650 -3.247 -1.104 -5.821 1.00 0.00 C ATOM 310 O GLN A 650 -3.069 0.067 -5.487 1.00 0.00 O ATOM 311 CB GLN A 650 -1.003 -2.076 -6.324 1.00 0.00 C ATOM 312 CG GLN A 650 0.287 -2.460 -5.618 1.00 0.00 C ATOM 313 CD GLN A 650 0.572 -1.592 -4.408 1.00 0.00 C ATOM 314 OE1 GLN A 650 0.136 -1.893 -3.297 1.00 0.00 O ATOM 315 NE2 GLN A 650 1.307 -0.506 -4.619 1.00 0.00 N ATOM 0 H GLN A 650 -2.465 -4.058 -6.336 1.00 0.00 H new ATOM 0 HA GLN A 650 -1.957 -2.035 -4.397 1.00 0.00 H new ATOM 0 HB2 GLN A 650 -1.134 -2.716 -7.197 1.00 0.00 H new ATOM 0 HB3 GLN A 650 -0.917 -1.053 -6.689 1.00 0.00 H new ATOM 0 HG2 GLN A 650 0.229 -3.503 -5.307 1.00 0.00 H new ATOM 0 HG3 GLN A 650 1.118 -2.382 -6.320 1.00 0.00 H new ATOM 0 HE21 GLN A 650 1.648 -0.295 -5.557 1.00 0.00 H new ATOM 0 HE22 GLN A 650 1.531 0.117 -3.843 1.00 0.00 H new ATOM 324 N TRP A 651 -4.297 -1.503 -6.532 1.00 0.00 N ATOM 325 CA TRP A 651 -5.326 -0.571 -6.966 1.00 0.00 C ATOM 326 C TRP A 651 -6.546 -1.323 -7.485 1.00 0.00 C ATOM 327 O TRP A 651 -6.946 -1.158 -8.638 1.00 0.00 O ATOM 328 CB TRP A 651 -4.775 0.352 -8.054 1.00 0.00 C ATOM 329 CG TRP A 651 -4.143 -0.386 -9.194 1.00 0.00 C ATOM 330 CD1 TRP A 651 -2.956 -1.060 -9.177 1.00 0.00 C ATOM 331 CD2 TRP A 651 -4.665 -0.524 -10.520 1.00 0.00 C ATOM 332 NE1 TRP A 651 -2.708 -1.609 -10.412 1.00 0.00 N ATOM 333 CE2 TRP A 651 -3.743 -1.294 -11.254 1.00 0.00 C ATOM 334 CE3 TRP A 651 -5.824 -0.072 -11.159 1.00 0.00 C ATOM 335 CZ2 TRP A 651 -3.944 -1.621 -12.592 1.00 0.00 C ATOM 336 CZ3 TRP A 651 -6.022 -0.397 -12.488 1.00 0.00 C ATOM 337 CH2 TRP A 651 -5.086 -1.166 -13.192 1.00 0.00 C ATOM 0 H TRP A 651 -4.456 -2.469 -6.819 1.00 0.00 H new ATOM 0 HA TRP A 651 -5.630 0.032 -6.110 1.00 0.00 H new ATOM 0 HB2 TRP A 651 -5.584 0.974 -8.437 1.00 0.00 H new ATOM 0 HB3 TRP A 651 -4.039 1.023 -7.612 1.00 0.00 H new ATOM 0 HD1 TRP A 651 -2.307 -1.149 -8.318 1.00 0.00 H new ATOM 0 HE1 TRP A 651 -1.887 -2.161 -10.662 1.00 0.00 H new ATOM 0 HE3 TRP A 651 -6.551 0.520 -10.624 1.00 0.00 H new ATOM 0 HZ2 TRP A 651 -3.224 -2.213 -13.137 1.00 0.00 H new ATOM 0 HZ3 TRP A 651 -6.913 -0.052 -12.992 1.00 0.00 H new ATOM 0 HH2 TRP A 651 -5.270 -1.404 -14.229 1.00 0.00 H new ATOM 348 N ILE A 652 -7.137 -2.149 -6.627 1.00 0.00 N ATOM 349 CA ILE A 652 -8.315 -2.922 -7.012 1.00 0.00 C ATOM 350 C ILE A 652 -9.462 -1.997 -7.415 1.00 0.00 C ATOM 351 O ILE A 652 -10.005 -2.114 -8.513 1.00 0.00 O ATOM 352 CB ILE A 652 -8.799 -3.864 -5.886 1.00 0.00 C ATOM 353 CG1 ILE A 652 -7.617 -4.578 -5.225 1.00 0.00 C ATOM 354 CG2 ILE A 652 -9.788 -4.878 -6.439 1.00 0.00 C ATOM 355 CD1 ILE A 652 -7.679 -4.571 -3.713 1.00 0.00 C ATOM 0 H ILE A 652 -6.824 -2.300 -5.668 1.00 0.00 H new ATOM 0 HA ILE A 652 -8.015 -3.535 -7.862 1.00 0.00 H new ATOM 0 HB ILE A 652 -9.299 -3.262 -5.127 1.00 0.00 H new ATOM 0 HG12 ILE A 652 -7.584 -5.610 -5.575 1.00 0.00 H new ATOM 0 HG13 ILE A 652 -6.690 -4.103 -5.545 1.00 0.00 H new ATOM 0 HG21 ILE A 652 -10.122 -5.536 -5.636 1.00 0.00 H new ATOM 0 HG22 ILE A 652 -10.647 -4.356 -6.861 1.00 0.00 H new ATOM 0 HG23 ILE A 652 -9.305 -5.470 -7.217 1.00 0.00 H new ATOM 0 HD11 ILE A 652 -6.811 -5.094 -3.311 1.00 0.00 H new ATOM 0 HD12 ILE A 652 -7.682 -3.542 -3.354 1.00 0.00 H new ATOM 0 HD13 ILE A 652 -8.589 -5.072 -3.384 1.00 0.00 H new ATOM 367 N PRO A 653 -9.847 -1.057 -6.531 1.00 0.00 N ATOM 368 CA PRO A 653 -10.934 -0.115 -6.814 1.00 0.00 C ATOM 369 C PRO A 653 -10.562 0.893 -7.899 1.00 0.00 C ATOM 370 O PRO A 653 -11.161 0.913 -8.974 1.00 0.00 O ATOM 371 CB PRO A 653 -11.158 0.594 -5.475 1.00 0.00 C ATOM 372 CG PRO A 653 -9.875 0.444 -4.729 1.00 0.00 C ATOM 373 CD PRO A 653 -9.257 -0.842 -5.194 1.00 0.00 C ATOM 0 HA PRO A 653 -11.821 -0.623 -7.191 1.00 0.00 H new ATOM 0 HB2 PRO A 653 -11.406 1.645 -5.623 1.00 0.00 H new ATOM 0 HB3 PRO A 653 -11.986 0.146 -4.927 1.00 0.00 H new ATOM 0 HG2 PRO A 653 -9.212 1.286 -4.926 1.00 0.00 H new ATOM 0 HG3 PRO A 653 -10.052 0.422 -3.654 1.00 0.00 H new ATOM 0 HD2 PRO A 653 -8.171 -0.768 -5.244 1.00 0.00 H new ATOM 0 HD3 PRO A 653 -9.490 -1.665 -4.518 1.00 0.00 H new ATOM 381 N ALA A 654 -9.568 1.729 -7.606 1.00 0.00 N ATOM 382 CA ALA A 654 -9.101 2.747 -8.543 1.00 0.00 C ATOM 383 C ALA A 654 -8.173 3.719 -7.843 1.00 0.00 C ATOM 384 O ALA A 654 -8.494 4.893 -7.655 1.00 0.00 O ATOM 385 CB ALA A 654 -10.267 3.489 -9.170 1.00 0.00 C ATOM 0 H ALA A 654 -9.067 1.720 -6.718 1.00 0.00 H new ATOM 0 HA ALA A 654 -8.552 2.247 -9.340 1.00 0.00 H new ATOM 0 HB1 ALA A 654 -9.889 4.241 -9.863 1.00 0.00 H new ATOM 0 HB2 ALA A 654 -10.900 2.784 -9.709 1.00 0.00 H new ATOM 0 HB3 ALA A 654 -10.851 3.976 -8.389 1.00 0.00 H new ATOM 391 N GLY A 655 -7.019 3.210 -7.461 1.00 0.00 N ATOM 392 CA GLY A 655 -6.037 4.020 -6.783 1.00 0.00 C ATOM 393 C GLY A 655 -5.983 3.749 -5.294 1.00 0.00 C ATOM 394 O GLY A 655 -5.804 4.668 -4.500 1.00 0.00 O ATOM 0 H GLY A 655 -6.742 2.240 -7.610 1.00 0.00 H new ATOM 0 HA2 GLY A 655 -5.055 3.833 -7.218 1.00 0.00 H new ATOM 0 HA3 GLY A 655 -6.264 5.073 -6.948 1.00 0.00 H new ATOM 398 N ILE A 656 -6.127 2.485 -4.914 1.00 0.00 N ATOM 399 CA ILE A 656 -6.077 2.107 -3.507 1.00 0.00 C ATOM 400 C ILE A 656 -4.641 2.173 -2.985 1.00 0.00 C ATOM 401 O ILE A 656 -4.402 2.225 -1.779 1.00 0.00 O ATOM 402 CB ILE A 656 -6.642 0.691 -3.281 1.00 0.00 C ATOM 403 CG1 ILE A 656 -7.087 0.521 -1.831 1.00 0.00 C ATOM 404 CG2 ILE A 656 -5.607 -0.360 -3.642 1.00 0.00 C ATOM 405 CD1 ILE A 656 -8.590 0.460 -1.661 1.00 0.00 C ATOM 0 H ILE A 656 -6.279 1.708 -5.557 1.00 0.00 H new ATOM 0 HA ILE A 656 -6.696 2.816 -2.958 1.00 0.00 H new ATOM 0 HB ILE A 656 -7.509 0.559 -3.929 1.00 0.00 H new ATOM 0 HG12 ILE A 656 -6.647 -0.392 -1.429 1.00 0.00 H new ATOM 0 HG13 ILE A 656 -6.696 1.350 -1.240 1.00 0.00 H new ATOM 0 HG21 ILE A 656 -6.024 -1.353 -3.476 1.00 0.00 H new ATOM 0 HG22 ILE A 656 -5.331 -0.253 -4.691 1.00 0.00 H new ATOM 0 HG23 ILE A 656 -4.723 -0.229 -3.019 1.00 0.00 H new ATOM 0 HD11 ILE A 656 -8.832 0.339 -0.605 1.00 0.00 H new ATOM 0 HD12 ILE A 656 -9.036 1.383 -2.032 1.00 0.00 H new ATOM 0 HD13 ILE A 656 -8.986 -0.386 -2.224 1.00 0.00 H new ATOM 417 N GLY A 657 -3.689 2.185 -3.910 1.00 0.00 N ATOM 418 CA GLY A 657 -2.293 2.270 -3.539 1.00 0.00 C ATOM 419 C GLY A 657 -1.746 3.644 -3.844 1.00 0.00 C ATOM 420 O GLY A 657 -0.917 4.179 -3.107 1.00 0.00 O ATOM 0 H GLY A 657 -3.862 2.137 -4.914 1.00 0.00 H new ATOM 0 HA2 GLY A 657 -2.180 2.055 -2.476 1.00 0.00 H new ATOM 0 HA3 GLY A 657 -1.721 1.516 -4.080 1.00 0.00 H new ATOM 424 N VAL A 658 -2.235 4.219 -4.938 1.00 0.00 N ATOM 425 CA VAL A 658 -1.827 5.547 -5.363 1.00 0.00 C ATOM 426 C VAL A 658 -2.606 6.617 -4.603 1.00 0.00 C ATOM 427 O VAL A 658 -2.095 7.704 -4.336 1.00 0.00 O ATOM 428 CB VAL A 658 -2.036 5.727 -6.882 1.00 0.00 C ATOM 429 CG1 VAL A 658 -3.516 5.661 -7.247 1.00 0.00 C ATOM 430 CG2 VAL A 658 -1.416 7.032 -7.357 1.00 0.00 C ATOM 0 H VAL A 658 -2.921 3.778 -5.550 1.00 0.00 H new ATOM 0 HA VAL A 658 -0.765 5.657 -5.141 1.00 0.00 H new ATOM 0 HB VAL A 658 -1.533 4.905 -7.391 1.00 0.00 H new ATOM 0 HG11 VAL A 658 -3.632 5.791 -8.323 1.00 0.00 H new ATOM 0 HG12 VAL A 658 -3.920 4.692 -6.953 1.00 0.00 H new ATOM 0 HG13 VAL A 658 -4.055 6.452 -6.726 1.00 0.00 H new ATOM 0 HG21 VAL A 658 -1.574 7.140 -8.430 1.00 0.00 H new ATOM 0 HG22 VAL A 658 -1.883 7.868 -6.835 1.00 0.00 H new ATOM 0 HG23 VAL A 658 -0.347 7.025 -7.147 1.00 0.00 H new ATOM 440 N THR A 659 -3.846 6.289 -4.251 1.00 0.00 N ATOM 441 CA THR A 659 -4.707 7.204 -3.511 1.00 0.00 C ATOM 442 C THR A 659 -5.193 6.560 -2.213 1.00 0.00 C ATOM 443 O THR A 659 -5.604 7.253 -1.285 1.00 0.00 O ATOM 444 CB THR A 659 -5.902 7.628 -4.370 1.00 0.00 C ATOM 445 OG1 THR A 659 -5.469 8.348 -5.511 1.00 0.00 O ATOM 446 CG2 THR A 659 -6.895 8.500 -3.629 1.00 0.00 C ATOM 0 H THR A 659 -4.278 5.391 -4.468 1.00 0.00 H new ATOM 0 HA THR A 659 -4.124 8.090 -3.260 1.00 0.00 H new ATOM 0 HB THR A 659 -6.398 6.699 -4.652 1.00 0.00 H new ATOM 0 HG1 THR A 659 -6.246 8.609 -6.048 1.00 0.00 H new ATOM 0 HG21 THR A 659 -7.716 8.764 -4.296 1.00 0.00 H new ATOM 0 HG22 THR A 659 -7.286 7.956 -2.769 1.00 0.00 H new ATOM 0 HG23 THR A 659 -6.398 9.408 -3.288 1.00 0.00 H new ATOM 454 N GLY A 660 -5.142 5.233 -2.149 1.00 0.00 N ATOM 455 CA GLY A 660 -5.573 4.533 -0.956 1.00 0.00 C ATOM 456 C GLY A 660 -4.489 4.501 0.104 1.00 0.00 C ATOM 457 O GLY A 660 -4.749 4.752 1.280 1.00 0.00 O ATOM 0 H GLY A 660 -4.810 4.631 -2.903 1.00 0.00 H new ATOM 0 HA2 GLY A 660 -6.462 5.018 -0.552 1.00 0.00 H new ATOM 0 HA3 GLY A 660 -5.857 3.513 -1.216 1.00 0.00 H new ATOM 461 N VAL A 661 -3.264 4.205 -0.324 1.00 0.00 N ATOM 462 CA VAL A 661 -2.120 4.155 0.580 1.00 0.00 C ATOM 463 C VAL A 661 -1.565 5.552 0.811 1.00 0.00 C ATOM 464 O VAL A 661 -1.561 6.059 1.932 1.00 0.00 O ATOM 465 CB VAL A 661 -1.004 3.240 0.033 1.00 0.00 C ATOM 466 CG1 VAL A 661 0.214 3.263 0.948 1.00 0.00 C ATOM 467 CG2 VAL A 661 -1.517 1.819 -0.138 1.00 0.00 C ATOM 0 H VAL A 661 -3.039 3.995 -1.296 1.00 0.00 H new ATOM 0 HA VAL A 661 -2.470 3.741 1.526 1.00 0.00 H new ATOM 0 HB VAL A 661 -0.701 3.619 -0.943 1.00 0.00 H new ATOM 0 HG11 VAL A 661 0.987 2.611 0.542 1.00 0.00 H new ATOM 0 HG12 VAL A 661 0.598 4.281 1.017 1.00 0.00 H new ATOM 0 HG13 VAL A 661 -0.070 2.914 1.941 1.00 0.00 H new ATOM 0 HG21 VAL A 661 -0.717 1.187 -0.525 1.00 0.00 H new ATOM 0 HG22 VAL A 661 -1.850 1.434 0.826 1.00 0.00 H new ATOM 0 HG23 VAL A 661 -2.352 1.816 -0.838 1.00 0.00 H new ATOM 477 N VAL A 662 -1.097 6.165 -0.274 1.00 0.00 N ATOM 478 CA VAL A 662 -0.534 7.509 -0.233 1.00 0.00 C ATOM 479 C VAL A 662 -1.359 8.435 0.655 1.00 0.00 C ATOM 480 O VAL A 662 -0.826 9.349 1.278 1.00 0.00 O ATOM 481 CB VAL A 662 -0.456 8.104 -1.653 1.00 0.00 C ATOM 482 CG1 VAL A 662 -0.161 9.600 -1.607 1.00 0.00 C ATOM 483 CG2 VAL A 662 0.596 7.375 -2.475 1.00 0.00 C ATOM 0 H VAL A 662 -1.098 5.744 -1.203 1.00 0.00 H new ATOM 0 HA VAL A 662 0.469 7.428 0.187 1.00 0.00 H new ATOM 0 HB VAL A 662 -1.426 7.970 -2.131 1.00 0.00 H new ATOM 0 HG11 VAL A 662 -0.112 9.993 -2.623 1.00 0.00 H new ATOM 0 HG12 VAL A 662 -0.953 10.110 -1.059 1.00 0.00 H new ATOM 0 HG13 VAL A 662 0.793 9.768 -1.107 1.00 0.00 H new ATOM 0 HG21 VAL A 662 0.639 7.806 -3.475 1.00 0.00 H new ATOM 0 HG22 VAL A 662 1.569 7.476 -1.993 1.00 0.00 H new ATOM 0 HG23 VAL A 662 0.335 6.319 -2.546 1.00 0.00 H new ATOM 493 N ILE A 663 -2.659 8.198 0.693 1.00 0.00 N ATOM 494 CA ILE A 663 -3.560 9.017 1.486 1.00 0.00 C ATOM 495 C ILE A 663 -3.519 8.633 2.963 1.00 0.00 C ATOM 496 O ILE A 663 -3.646 9.488 3.837 1.00 0.00 O ATOM 497 CB ILE A 663 -4.997 8.906 0.944 1.00 0.00 C ATOM 498 CG1 ILE A 663 -5.758 10.214 1.169 1.00 0.00 C ATOM 499 CG2 ILE A 663 -5.741 7.731 1.572 1.00 0.00 C ATOM 500 CD1 ILE A 663 -6.038 10.510 2.627 1.00 0.00 C ATOM 0 H ILE A 663 -3.116 7.442 0.182 1.00 0.00 H new ATOM 0 HA ILE A 663 -3.226 10.051 1.405 1.00 0.00 H new ATOM 0 HB ILE A 663 -4.936 8.721 -0.128 1.00 0.00 H new ATOM 0 HG12 ILE A 663 -5.183 11.037 0.744 1.00 0.00 H new ATOM 0 HG13 ILE A 663 -6.703 10.172 0.627 1.00 0.00 H new ATOM 0 HG21 ILE A 663 -6.752 7.682 1.167 1.00 0.00 H new ATOM 0 HG22 ILE A 663 -5.214 6.804 1.346 1.00 0.00 H new ATOM 0 HG23 ILE A 663 -5.789 7.866 2.652 1.00 0.00 H new ATOM 0 HD11 ILE A 663 -6.580 11.452 2.709 1.00 0.00 H new ATOM 0 HD12 ILE A 663 -6.640 9.707 3.052 1.00 0.00 H new ATOM 0 HD13 ILE A 663 -5.096 10.585 3.171 1.00 0.00 H new ATOM 512 N ALA A 664 -3.341 7.345 3.233 1.00 0.00 N ATOM 513 CA ALA A 664 -3.285 6.853 4.603 1.00 0.00 C ATOM 514 C ALA A 664 -1.902 7.068 5.213 1.00 0.00 C ATOM 515 O ALA A 664 -1.766 7.206 6.428 1.00 0.00 O ATOM 516 CB ALA A 664 -3.659 5.380 4.648 1.00 0.00 C ATOM 0 H ALA A 664 -3.233 6.623 2.521 1.00 0.00 H new ATOM 0 HA ALA A 664 -4.004 7.420 5.194 1.00 0.00 H new ATOM 0 HB1 ALA A 664 -3.613 5.024 5.677 1.00 0.00 H new ATOM 0 HB2 ALA A 664 -4.671 5.250 4.264 1.00 0.00 H new ATOM 0 HB3 ALA A 664 -2.962 4.809 4.035 1.00 0.00 H new ATOM 522 N VAL A 665 -0.880 7.104 4.363 1.00 0.00 N ATOM 523 CA VAL A 665 0.483 7.311 4.816 1.00 0.00 C ATOM 524 C VAL A 665 0.766 8.800 4.965 1.00 0.00 C ATOM 525 O VAL A 665 1.509 9.224 5.850 1.00 0.00 O ATOM 526 CB VAL A 665 1.497 6.671 3.841 1.00 0.00 C ATOM 527 CG1 VAL A 665 1.137 6.984 2.395 1.00 0.00 C ATOM 528 CG2 VAL A 665 2.907 7.133 4.154 1.00 0.00 C ATOM 0 H VAL A 665 -0.975 6.992 3.354 1.00 0.00 H new ATOM 0 HA VAL A 665 0.595 6.828 5.787 1.00 0.00 H new ATOM 0 HB VAL A 665 1.453 5.590 3.972 1.00 0.00 H new ATOM 0 HG11 VAL A 665 1.867 6.522 1.730 1.00 0.00 H new ATOM 0 HG12 VAL A 665 0.145 6.591 2.174 1.00 0.00 H new ATOM 0 HG13 VAL A 665 1.142 8.064 2.244 1.00 0.00 H new ATOM 0 HG21 VAL A 665 3.605 6.671 3.456 1.00 0.00 H new ATOM 0 HG22 VAL A 665 2.964 8.217 4.059 1.00 0.00 H new ATOM 0 HG23 VAL A 665 3.167 6.844 5.172 1.00 0.00 H new ATOM 538 N ILE A 666 0.153 9.584 4.090 1.00 0.00 N ATOM 539 CA ILE A 666 0.308 11.025 4.101 1.00 0.00 C ATOM 540 C ILE A 666 -0.632 11.650 5.120 1.00 0.00 C ATOM 541 O ILE A 666 -0.279 12.611 5.797 1.00 0.00 O ATOM 542 CB ILE A 666 0.000 11.605 2.710 1.00 0.00 C ATOM 543 CG1 ILE A 666 1.084 11.195 1.710 1.00 0.00 C ATOM 544 CG2 ILE A 666 -0.128 13.120 2.768 1.00 0.00 C ATOM 545 CD1 ILE A 666 2.435 11.818 1.991 1.00 0.00 C ATOM 0 H ILE A 666 -0.464 9.237 3.355 1.00 0.00 H new ATOM 0 HA ILE A 666 1.339 11.255 4.370 1.00 0.00 H new ATOM 0 HB ILE A 666 -0.954 11.199 2.375 1.00 0.00 H new ATOM 0 HG12 ILE A 666 1.184 10.110 1.721 1.00 0.00 H new ATOM 0 HG13 ILE A 666 0.765 11.476 0.706 1.00 0.00 H new ATOM 0 HG21 ILE A 666 -0.346 13.505 1.772 1.00 0.00 H new ATOM 0 HG22 ILE A 666 -0.937 13.391 3.447 1.00 0.00 H new ATOM 0 HG23 ILE A 666 0.807 13.551 3.127 1.00 0.00 H new ATOM 0 HD11 ILE A 666 3.153 11.483 1.243 1.00 0.00 H new ATOM 0 HD12 ILE A 666 2.350 12.904 1.951 1.00 0.00 H new ATOM 0 HD13 ILE A 666 2.776 11.517 2.982 1.00 0.00 H new ATOM 557 N ALA A 667 -1.834 11.091 5.217 1.00 0.00 N ATOM 558 CA ALA A 667 -2.843 11.583 6.148 1.00 0.00 C ATOM 559 C ALA A 667 -2.226 11.946 7.494 1.00 0.00 C ATOM 560 O ALA A 667 -2.679 12.871 8.166 1.00 0.00 O ATOM 561 CB ALA A 667 -3.933 10.541 6.322 1.00 0.00 C ATOM 0 H ALA A 667 -2.134 10.292 4.658 1.00 0.00 H new ATOM 0 HA ALA A 667 -3.280 12.491 5.733 1.00 0.00 H new ATOM 0 HB1 ALA A 667 -4.684 10.913 7.018 1.00 0.00 H new ATOM 0 HB2 ALA A 667 -4.400 10.339 5.358 1.00 0.00 H new ATOM 0 HB3 ALA A 667 -3.498 9.622 6.715 1.00 0.00 H new ATOM 567 N LEU A 668 -1.184 11.214 7.878 1.00 0.00 N ATOM 568 CA LEU A 668 -0.501 11.463 9.132 1.00 0.00 C ATOM 569 C LEU A 668 0.544 12.560 8.971 1.00 0.00 C ATOM 570 O LEU A 668 0.443 13.623 9.584 1.00 0.00 O ATOM 571 CB LEU A 668 0.167 10.182 9.622 1.00 0.00 C ATOM 572 CG LEU A 668 0.911 10.310 10.951 1.00 0.00 C ATOM 573 CD1 LEU A 668 0.232 11.338 11.846 1.00 0.00 C ATOM 574 CD2 LEU A 668 0.984 8.957 11.640 1.00 0.00 C ATOM 0 H LEU A 668 -0.798 10.443 7.333 1.00 0.00 H new ATOM 0 HA LEU A 668 -1.237 11.792 9.865 1.00 0.00 H new ATOM 0 HB2 LEU A 668 -0.594 9.408 9.722 1.00 0.00 H new ATOM 0 HB3 LEU A 668 0.869 9.842 8.861 1.00 0.00 H new ATOM 0 HG LEU A 668 1.927 10.653 10.754 1.00 0.00 H new ATOM 0 HD11 LEU A 668 0.775 11.416 12.788 1.00 0.00 H new ATOM 0 HD12 LEU A 668 0.228 12.308 11.348 1.00 0.00 H new ATOM 0 HD13 LEU A 668 -0.794 11.027 12.044 1.00 0.00 H new ATOM 0 HD21 LEU A 668 1.516 9.059 12.586 1.00 0.00 H new ATOM 0 HD22 LEU A 668 -0.025 8.590 11.829 1.00 0.00 H new ATOM 0 HD23 LEU A 668 1.513 8.251 11.000 1.00 0.00 H new ATOM 586 N PHE A 669 1.545 12.300 8.136 1.00 0.00 N ATOM 587 CA PHE A 669 2.604 13.272 7.888 1.00 0.00 C ATOM 588 C PHE A 669 2.012 14.609 7.459 1.00 0.00 C ATOM 589 O PHE A 669 2.624 15.660 7.642 1.00 0.00 O ATOM 590 CB PHE A 669 3.559 12.752 6.812 1.00 0.00 C ATOM 591 CG PHE A 669 4.985 13.177 7.019 1.00 0.00 C ATOM 592 CD1 PHE A 669 5.351 14.507 6.889 1.00 0.00 C ATOM 593 CD2 PHE A 669 5.958 12.247 7.345 1.00 0.00 C ATOM 594 CE1 PHE A 669 6.662 14.901 7.080 1.00 0.00 C ATOM 595 CE2 PHE A 669 7.271 12.634 7.536 1.00 0.00 C ATOM 596 CZ PHE A 669 7.623 13.963 7.404 1.00 0.00 C ATOM 0 H PHE A 669 1.645 11.426 7.620 1.00 0.00 H new ATOM 0 HA PHE A 669 3.161 13.418 8.814 1.00 0.00 H new ATOM 0 HB2 PHE A 669 3.512 11.663 6.792 1.00 0.00 H new ATOM 0 HB3 PHE A 669 3.221 13.104 5.837 1.00 0.00 H new ATOM 0 HD1 PHE A 669 4.603 15.244 6.636 1.00 0.00 H new ATOM 0 HD2 PHE A 669 5.688 11.207 7.451 1.00 0.00 H new ATOM 0 HE1 PHE A 669 6.935 15.941 6.976 1.00 0.00 H new ATOM 0 HE2 PHE A 669 8.021 11.898 7.788 1.00 0.00 H new ATOM 0 HZ PHE A 669 8.648 14.268 7.554 1.00 0.00 H new ATOM 606 N ALA A 670 0.813 14.554 6.892 1.00 0.00 N ATOM 607 CA ALA A 670 0.124 15.748 6.437 1.00 0.00 C ATOM 608 C ALA A 670 -0.318 16.613 7.616 1.00 0.00 C ATOM 609 O ALA A 670 -0.527 17.816 7.463 1.00 0.00 O ATOM 610 CB ALA A 670 -1.070 15.364 5.572 1.00 0.00 C ATOM 0 H ALA A 670 0.298 13.688 6.737 1.00 0.00 H new ATOM 0 HA ALA A 670 0.818 16.337 5.837 1.00 0.00 H new ATOM 0 HB1 ALA A 670 -1.581 16.266 5.235 1.00 0.00 H new ATOM 0 HB2 ALA A 670 -0.725 14.798 4.707 1.00 0.00 H new ATOM 0 HB3 ALA A 670 -1.760 14.753 6.154 1.00 0.00 H new ATOM 616 N ILE A 671 -0.456 16.002 8.795 1.00 0.00 N ATOM 617 CA ILE A 671 -0.868 16.738 9.983 1.00 0.00 C ATOM 618 C ILE A 671 0.324 17.369 10.674 1.00 0.00 C ATOM 619 O ILE A 671 0.238 18.474 11.207 1.00 0.00 O ATOM 620 CB ILE A 671 -1.599 15.834 10.986 1.00 0.00 C ATOM 621 CG1 ILE A 671 -2.677 15.010 10.280 1.00 0.00 C ATOM 622 CG2 ILE A 671 -2.206 16.668 12.100 1.00 0.00 C ATOM 623 CD1 ILE A 671 -3.108 13.786 11.058 1.00 0.00 C ATOM 0 H ILE A 671 -0.289 15.007 8.948 1.00 0.00 H new ATOM 0 HA ILE A 671 -1.551 17.518 9.645 1.00 0.00 H new ATOM 0 HB ILE A 671 -0.877 15.145 11.424 1.00 0.00 H new ATOM 0 HG12 ILE A 671 -3.547 15.642 10.101 1.00 0.00 H new ATOM 0 HG13 ILE A 671 -2.304 14.698 9.305 1.00 0.00 H new ATOM 0 HG21 ILE A 671 -2.721 16.015 12.804 1.00 0.00 H new ATOM 0 HG22 ILE A 671 -1.416 17.211 12.620 1.00 0.00 H new ATOM 0 HG23 ILE A 671 -2.917 17.378 11.677 1.00 0.00 H new ATOM 0 HD11 ILE A 671 -3.874 13.250 10.498 1.00 0.00 H new ATOM 0 HD12 ILE A 671 -2.249 13.133 11.214 1.00 0.00 H new ATOM 0 HD13 ILE A 671 -3.512 14.092 12.023 1.00 0.00 H new ATOM 635 N ALA A 672 1.436 16.661 10.654 1.00 0.00 N ATOM 636 CA ALA A 672 2.657 17.144 11.268 1.00 0.00 C ATOM 637 C ALA A 672 3.112 18.434 10.607 1.00 0.00 C ATOM 638 O ALA A 672 3.683 19.315 11.247 1.00 0.00 O ATOM 639 CB ALA A 672 3.725 16.087 11.143 1.00 0.00 C ATOM 0 H ALA A 672 1.519 15.743 10.216 1.00 0.00 H new ATOM 0 HA ALA A 672 2.472 17.351 12.322 1.00 0.00 H new ATOM 0 HB1 ALA A 672 4.646 16.444 11.603 1.00 0.00 H new ATOM 0 HB2 ALA A 672 3.397 15.177 11.646 1.00 0.00 H new ATOM 0 HB3 ALA A 672 3.905 15.874 10.089 1.00 0.00 H new ATOM 645 N LYS A 673 2.847 18.534 9.316 1.00 0.00 N ATOM 646 CA LYS A 673 3.214 19.716 8.550 1.00 0.00 C ATOM 647 C LYS A 673 2.086 20.745 8.571 1.00 0.00 C ATOM 648 O LYS A 673 2.302 21.920 8.273 1.00 0.00 O ATOM 649 CB LYS A 673 3.568 19.347 7.104 1.00 0.00 C ATOM 650 CG LYS A 673 2.760 18.185 6.542 1.00 0.00 C ATOM 651 CD LYS A 673 2.195 18.508 5.170 1.00 0.00 C ATOM 652 CE LYS A 673 3.016 17.868 4.062 1.00 0.00 C ATOM 653 NZ LYS A 673 2.735 18.485 2.736 1.00 0.00 N ATOM 0 H LYS A 673 2.377 17.809 8.773 1.00 0.00 H new ATOM 0 HA LYS A 673 4.095 20.155 9.017 1.00 0.00 H new ATOM 0 HB2 LYS A 673 3.416 20.221 6.470 1.00 0.00 H new ATOM 0 HB3 LYS A 673 4.628 19.096 7.054 1.00 0.00 H new ATOM 0 HG2 LYS A 673 3.392 17.300 6.476 1.00 0.00 H new ATOM 0 HG3 LYS A 673 1.945 17.944 7.224 1.00 0.00 H new ATOM 0 HD2 LYS A 673 1.165 18.158 5.109 1.00 0.00 H new ATOM 0 HD3 LYS A 673 2.174 19.589 5.030 1.00 0.00 H new ATOM 0 HE2 LYS A 673 4.077 17.968 4.292 1.00 0.00 H new ATOM 0 HE3 LYS A 673 2.799 16.801 4.019 1.00 0.00 H new ATOM 0 HZ1 LYS A 673 3.314 18.021 2.007 1.00 0.00 H new ATOM 0 HZ2 LYS A 673 1.728 18.367 2.505 1.00 0.00 H new ATOM 0 HZ3 LYS A 673 2.966 19.498 2.769 1.00 0.00 H new ATOM 667 N PHE A 674 0.882 20.297 8.922 1.00 0.00 N ATOM 668 CA PHE A 674 -0.274 21.183 8.977 1.00 0.00 C ATOM 669 C PHE A 674 -0.443 21.781 10.368 1.00 0.00 C ATOM 670 O PHE A 674 -0.878 22.923 10.514 1.00 0.00 O ATOM 671 CB PHE A 674 -1.539 20.421 8.590 1.00 0.00 C ATOM 672 CG PHE A 674 -2.714 21.312 8.301 1.00 0.00 C ATOM 673 CD1 PHE A 674 -3.493 21.809 9.332 1.00 0.00 C ATOM 674 CD2 PHE A 674 -3.037 21.651 6.997 1.00 0.00 C ATOM 675 CE1 PHE A 674 -4.575 22.629 9.069 1.00 0.00 C ATOM 676 CE2 PHE A 674 -4.117 22.470 6.727 1.00 0.00 C ATOM 677 CZ PHE A 674 -4.887 22.959 7.764 1.00 0.00 C ATOM 0 H PHE A 674 0.684 19.328 9.172 1.00 0.00 H new ATOM 0 HA PHE A 674 -0.107 21.996 8.270 1.00 0.00 H new ATOM 0 HB2 PHE A 674 -1.331 19.811 7.711 1.00 0.00 H new ATOM 0 HB3 PHE A 674 -1.802 19.737 9.397 1.00 0.00 H new ATOM 0 HD1 PHE A 674 -3.253 21.553 10.353 1.00 0.00 H new ATOM 0 HD2 PHE A 674 -2.438 21.271 6.182 1.00 0.00 H new ATOM 0 HE1 PHE A 674 -5.175 23.011 9.882 1.00 0.00 H new ATOM 0 HE2 PHE A 674 -4.359 22.727 5.706 1.00 0.00 H new ATOM 0 HZ PHE A 674 -5.732 23.598 7.555 1.00 0.00 H new ATOM 687 N VAL A 675 -0.101 21.002 11.389 1.00 0.00 N ATOM 688 CA VAL A 675 -0.222 21.462 12.767 1.00 0.00 C ATOM 689 C VAL A 675 1.098 22.033 13.279 1.00 0.00 C ATOM 690 O VAL A 675 1.142 22.661 14.337 1.00 0.00 O ATOM 691 CB VAL A 675 -0.683 20.325 13.700 1.00 0.00 C ATOM 692 CG1 VAL A 675 -0.883 20.840 15.118 1.00 0.00 C ATOM 693 CG2 VAL A 675 -1.959 19.689 13.172 1.00 0.00 C ATOM 0 H VAL A 675 0.261 20.053 11.289 1.00 0.00 H new ATOM 0 HA VAL A 675 -0.975 22.250 12.772 1.00 0.00 H new ATOM 0 HB VAL A 675 0.096 19.563 13.724 1.00 0.00 H new ATOM 0 HG11 VAL A 675 -1.208 20.021 15.760 1.00 0.00 H new ATOM 0 HG12 VAL A 675 0.057 21.245 15.494 1.00 0.00 H new ATOM 0 HG13 VAL A 675 -1.641 21.623 15.117 1.00 0.00 H new ATOM 0 HG21 VAL A 675 -2.271 18.888 13.842 1.00 0.00 H new ATOM 0 HG22 VAL A 675 -2.745 20.442 13.116 1.00 0.00 H new ATOM 0 HG23 VAL A 675 -1.777 19.280 12.178 1.00 0.00 H new ATOM 703 N PHE A 676 2.171 21.819 12.523 1.00 0.00 N ATOM 704 CA PHE A 676 3.485 22.324 12.907 1.00 0.00 C ATOM 705 C PHE A 676 4.176 22.992 11.722 1.00 0.00 C ATOM 706 O PHE A 676 3.955 22.540 10.579 1.00 0.00 O ATOM 707 CB PHE A 676 4.364 21.195 13.450 1.00 0.00 C ATOM 708 CG PHE A 676 3.647 20.257 14.382 1.00 0.00 C ATOM 709 CD1 PHE A 676 2.667 19.398 13.908 1.00 0.00 C ATOM 710 CD2 PHE A 676 3.961 20.230 15.731 1.00 0.00 C ATOM 711 CE1 PHE A 676 2.014 18.531 14.764 1.00 0.00 C ATOM 712 CE2 PHE A 676 3.310 19.366 16.591 1.00 0.00 C ATOM 713 CZ PHE A 676 2.336 18.515 16.107 1.00 0.00 C ATOM 714 OXT PHE A 676 4.931 23.960 11.948 1.00 0.00 O ATOM 0 H PHE A 676 2.157 21.301 11.644 1.00 0.00 H new ATOM 0 HA PHE A 676 3.340 23.065 13.693 1.00 0.00 H new ATOM 0 HB2 PHE A 676 4.763 20.624 12.612 1.00 0.00 H new ATOM 0 HB3 PHE A 676 5.215 21.631 13.973 1.00 0.00 H new ATOM 0 HD1 PHE A 676 2.411 19.406 12.859 1.00 0.00 H new ATOM 0 HD2 PHE A 676 4.723 20.892 16.115 1.00 0.00 H new ATOM 0 HE1 PHE A 676 1.253 17.867 14.383 1.00 0.00 H new ATOM 0 HE2 PHE A 676 3.563 19.356 17.641 1.00 0.00 H new ATOM 0 HZ PHE A 676 1.827 17.838 16.777 1.00 0.00 H new