USER MOD reduce.3.24.130724 H: found=0, std=0, add=370, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 370 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ARG N :NH3+ -112:sc= 0.0498 (180deg=-0.003) USER MOD Single : A 3 GLN : amide:sc= 0.182 K(o=0.18,f=-6!) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0806) USER MOD Single : A 24 LYS NZ :NH3+ 161:sc= 1.29 (180deg=1.05) USER MOD Single : A 29 ASN : amide:sc= -0.895 K(o=-0.89,f=-2.6) USER MOD Single : A 31 CYS SG : rot 40:sc= 0.134 USER MOD Single : A 33 TYR OH : rot 180:sc= 0.26 USER MOD Single : A 35 ASN : amide:sc= -2.03 K(o=-2,f=-3.6!) USER MOD Single : A 40 CYS SG : rot 29:sc= 0.00311 USER MOD Single : A 41 HIS : no HD1:sc= -0.707 X(o=-0.71,f=-1) USER MOD Single : A 45 ASN : amide:sc= 0.637 K(o=0.64,f=-0.058) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -11.741 9.282 -26.141 1.00 0.00 N ATOM 2 CA ARG A 1 -10.553 9.272 -25.261 1.00 0.00 C ATOM 3 C ARG A 1 -10.482 7.968 -24.487 1.00 0.00 C ATOM 4 O ARG A 1 -11.509 7.355 -24.200 1.00 0.00 O ATOM 5 CB ARG A 1 -10.597 10.438 -24.272 1.00 0.00 C ATOM 6 CG ARG A 1 -10.444 11.807 -24.910 1.00 0.00 C ATOM 7 CD ARG A 1 -10.423 12.905 -23.859 1.00 0.00 C ATOM 8 NE ARG A 1 -9.344 12.714 -22.889 1.00 0.00 N ATOM 9 CZ ARG A 1 -9.006 13.607 -21.961 1.00 0.00 C ATOM 10 NH1 ARG A 1 -9.669 14.753 -21.856 1.00 0.00 N ATOM 11 NH2 ARG A 1 -8.006 13.348 -21.129 1.00 0.00 N ATOM 0 H1 ARG A 1 -11.437 9.250 -27.135 1.00 0.00 H new ATOM 0 H2 ARG A 1 -12.334 8.453 -25.933 1.00 0.00 H new ATOM 0 H3 ARG A 1 -12.289 10.150 -25.975 1.00 0.00 H new ATOM 0 HA ARG A 1 -9.670 9.373 -25.892 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -11.544 10.406 -23.733 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -9.805 10.303 -23.535 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -9.523 11.839 -25.491 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -11.266 11.981 -25.605 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -10.305 13.872 -24.347 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -11.380 12.926 -23.338 1.00 0.00 H new ATOM 0 HE ARG A 1 -8.817 11.841 -22.926 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -10.443 14.954 -22.489 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -9.404 15.432 -21.142 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -7.498 12.466 -21.201 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -7.745 14.030 -20.417 1.00 0.00 H new ATOM 27 N VAL A 2 -9.273 7.548 -24.153 1.00 0.00 N ATOM 28 CA VAL A 2 -9.077 6.360 -23.343 1.00 0.00 C ATOM 29 C VAL A 2 -8.703 6.762 -21.920 1.00 0.00 C ATOM 30 O VAL A 2 -7.823 7.599 -21.709 1.00 0.00 O ATOM 31 CB VAL A 2 -8.000 5.423 -23.948 1.00 0.00 C ATOM 32 CG1 VAL A 2 -6.673 6.144 -24.129 1.00 0.00 C ATOM 33 CG2 VAL A 2 -7.824 4.175 -23.093 1.00 0.00 C ATOM 0 H VAL A 2 -8.410 8.015 -24.432 1.00 0.00 H new ATOM 0 HA VAL A 2 -10.014 5.804 -23.325 1.00 0.00 H new ATOM 0 HB VAL A 2 -8.348 5.116 -24.934 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -5.941 5.458 -24.555 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -6.808 6.992 -24.800 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -6.317 6.499 -23.162 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -7.063 3.533 -23.538 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -7.514 4.463 -22.089 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -8.769 3.634 -23.040 1.00 0.00 H new ATOM 43 N GLN A 3 -9.396 6.193 -20.951 1.00 0.00 N ATOM 44 CA GLN A 3 -9.167 6.525 -19.556 1.00 0.00 C ATOM 45 C GLN A 3 -8.125 5.585 -18.958 1.00 0.00 C ATOM 46 O GLN A 3 -8.155 4.378 -19.199 1.00 0.00 O ATOM 47 CB GLN A 3 -10.486 6.445 -18.779 1.00 0.00 C ATOM 48 CG GLN A 3 -10.366 6.795 -17.305 1.00 0.00 C ATOM 49 CD GLN A 3 -9.781 8.174 -17.071 1.00 0.00 C ATOM 50 OE1 GLN A 3 -8.566 8.329 -16.953 1.00 0.00 O ATOM 51 NE2 GLN A 3 -10.638 9.178 -16.999 1.00 0.00 N ATOM 0 H GLN A 3 -10.125 5.496 -21.105 1.00 0.00 H new ATOM 0 HA GLN A 3 -8.786 7.544 -19.486 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -11.208 7.117 -19.242 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -10.887 5.435 -18.869 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -11.352 6.741 -16.843 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -9.741 6.052 -16.810 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -11.638 9.004 -17.103 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -10.300 10.127 -16.840 1.00 0.00 H new ATOM 60 N GLY A 4 -7.195 6.142 -18.197 1.00 0.00 N ATOM 61 CA GLY A 4 -6.159 5.335 -17.585 1.00 0.00 C ATOM 62 C GLY A 4 -6.406 5.092 -16.110 1.00 0.00 C ATOM 63 O GLY A 4 -5.668 4.344 -15.470 1.00 0.00 O ATOM 0 H GLY A 4 -7.139 7.140 -17.992 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -6.096 4.377 -18.102 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -5.196 5.829 -17.712 1.00 0.00 H new ATOM 67 N ARG A 5 -7.459 5.715 -15.582 1.00 0.00 N ATOM 68 CA ARG A 5 -7.801 5.617 -14.162 1.00 0.00 C ATOM 69 C ARG A 5 -7.917 4.161 -13.717 1.00 0.00 C ATOM 70 O ARG A 5 -7.393 3.781 -12.669 1.00 0.00 O ATOM 71 CB ARG A 5 -9.107 6.378 -13.886 1.00 0.00 C ATOM 72 CG ARG A 5 -9.518 6.431 -12.417 1.00 0.00 C ATOM 73 CD ARG A 5 -10.379 5.240 -12.017 1.00 0.00 C ATOM 74 NE ARG A 5 -10.745 5.280 -10.603 1.00 0.00 N ATOM 75 CZ ARG A 5 -11.779 4.623 -10.078 1.00 0.00 C ATOM 76 NH1 ARG A 5 -12.567 3.886 -10.851 1.00 0.00 N ATOM 77 NH2 ARG A 5 -12.033 4.711 -8.780 1.00 0.00 N ATOM 0 H ARG A 5 -8.097 6.299 -16.123 1.00 0.00 H new ATOM 0 HA ARG A 5 -6.997 6.071 -13.583 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -9.002 7.398 -14.257 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -9.910 5.912 -14.457 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -8.625 6.458 -11.792 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -10.067 7.354 -12.228 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -11.283 5.226 -12.625 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -9.840 4.316 -12.226 1.00 0.00 H new ATOM 0 HE ARG A 5 -10.173 5.847 -9.978 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -12.383 3.820 -11.852 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -13.357 3.385 -10.444 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -11.437 5.282 -8.181 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -12.825 4.208 -8.380 1.00 0.00 H new ATOM 91 N TRP A 6 -8.605 3.352 -14.508 1.00 0.00 N ATOM 92 CA TRP A 6 -8.752 1.940 -14.194 1.00 0.00 C ATOM 93 C TRP A 6 -7.791 1.113 -15.043 1.00 0.00 C ATOM 94 O TRP A 6 -7.468 -0.022 -14.705 1.00 0.00 O ATOM 95 CB TRP A 6 -10.197 1.483 -14.424 1.00 0.00 C ATOM 96 CG TRP A 6 -10.500 0.140 -13.826 1.00 0.00 C ATOM 97 CD1 TRP A 6 -10.921 -0.107 -12.552 1.00 0.00 C ATOM 98 CD2 TRP A 6 -10.399 -1.137 -14.471 1.00 0.00 C ATOM 99 NE1 TRP A 6 -11.085 -1.457 -12.364 1.00 0.00 N ATOM 100 CE2 TRP A 6 -10.772 -2.110 -13.526 1.00 0.00 C ATOM 101 CE3 TRP A 6 -10.030 -1.551 -15.755 1.00 0.00 C ATOM 102 CZ2 TRP A 6 -10.786 -3.470 -13.824 1.00 0.00 C ATOM 103 CZ3 TRP A 6 -10.043 -2.901 -16.048 1.00 0.00 C ATOM 104 CH2 TRP A 6 -10.419 -3.846 -15.087 1.00 0.00 C ATOM 0 H TRP A 6 -9.068 3.647 -15.368 1.00 0.00 H new ATOM 0 HA TRP A 6 -8.510 1.791 -13.142 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -10.876 2.223 -14.000 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -10.393 1.448 -15.496 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -11.099 0.649 -11.801 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -11.391 -1.902 -11.498 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -9.740 -0.829 -16.504 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -11.076 -4.202 -13.085 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -9.758 -3.233 -17.036 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -10.419 -4.894 -15.348 1.00 0.00 H new ATOM 115 N LYS A 7 -7.309 1.702 -16.131 1.00 0.00 N ATOM 116 CA LYS A 7 -6.416 1.001 -17.051 1.00 0.00 C ATOM 117 C LYS A 7 -5.139 0.559 -16.338 1.00 0.00 C ATOM 118 O LYS A 7 -4.507 -0.426 -16.724 1.00 0.00 O ATOM 119 CB LYS A 7 -6.066 1.893 -18.244 1.00 0.00 C ATOM 120 CG LYS A 7 -5.482 1.135 -19.428 1.00 0.00 C ATOM 121 CD LYS A 7 -6.491 0.165 -20.020 1.00 0.00 C ATOM 122 CE LYS A 7 -5.909 -0.604 -21.193 1.00 0.00 C ATOM 123 NZ LYS A 7 -6.894 -1.553 -21.770 1.00 0.00 N ATOM 0 H LYS A 7 -7.520 2.663 -16.399 1.00 0.00 H new ATOM 0 HA LYS A 7 -6.936 0.114 -17.414 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -6.964 2.419 -18.568 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -5.352 2.651 -17.922 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.164 1.843 -20.193 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -4.594 0.589 -19.110 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -6.817 -0.536 -19.251 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -7.375 0.713 -20.347 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -5.585 0.097 -21.963 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.025 -1.151 -20.867 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -6.461 -2.060 -22.568 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -7.185 -2.237 -21.042 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -7.727 -1.028 -22.104 1.00 0.00 H new ATOM 137 N VAL A 8 -4.772 1.280 -15.281 1.00 0.00 N ATOM 138 CA VAL A 8 -3.611 0.921 -14.474 1.00 0.00 C ATOM 139 C VAL A 8 -3.807 -0.437 -13.796 1.00 0.00 C ATOM 140 O VAL A 8 -2.841 -1.092 -13.411 1.00 0.00 O ATOM 141 CB VAL A 8 -3.306 1.991 -13.403 1.00 0.00 C ATOM 142 CG1 VAL A 8 -2.881 3.298 -14.056 1.00 0.00 C ATOM 143 CG2 VAL A 8 -4.510 2.214 -12.497 1.00 0.00 C ATOM 0 H VAL A 8 -5.263 2.116 -14.964 1.00 0.00 H new ATOM 0 HA VAL A 8 -2.762 0.861 -15.155 1.00 0.00 H new ATOM 0 HB VAL A 8 -2.482 1.628 -12.789 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -2.671 4.039 -13.284 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -1.985 3.132 -14.653 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -3.683 3.661 -14.699 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -4.269 2.972 -11.752 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -5.358 2.549 -13.094 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -4.766 1.281 -11.996 1.00 0.00 H new ATOM 153 N ARG A 9 -5.056 -0.862 -13.665 1.00 0.00 N ATOM 154 CA ARG A 9 -5.361 -2.160 -13.076 1.00 0.00 C ATOM 155 C ARG A 9 -5.045 -3.265 -14.073 1.00 0.00 C ATOM 156 O ARG A 9 -4.684 -4.377 -13.693 1.00 0.00 O ATOM 157 CB ARG A 9 -6.832 -2.234 -12.658 1.00 0.00 C ATOM 158 CG ARG A 9 -7.243 -1.154 -11.669 1.00 0.00 C ATOM 159 CD ARG A 9 -6.461 -1.259 -10.371 1.00 0.00 C ATOM 160 NE ARG A 9 -6.726 -2.514 -9.672 1.00 0.00 N ATOM 161 CZ ARG A 9 -5.887 -3.078 -8.805 1.00 0.00 C ATOM 162 NH1 ARG A 9 -4.708 -2.517 -8.552 1.00 0.00 N ATOM 163 NH2 ARG A 9 -6.222 -4.209 -8.195 1.00 0.00 N ATOM 0 H ARG A 9 -5.874 -0.328 -13.958 1.00 0.00 H new ATOM 0 HA ARG A 9 -4.745 -2.291 -12.186 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -7.457 -2.156 -13.547 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -7.026 -3.211 -12.216 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -7.081 -0.172 -12.114 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -8.309 -1.238 -11.460 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -5.395 -1.180 -10.583 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -6.720 -0.422 -9.723 1.00 0.00 H new ATOM 0 HE ARG A 9 -7.609 -2.988 -9.860 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -4.443 -1.652 -9.023 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -4.068 -2.952 -7.887 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -7.122 -4.646 -8.390 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -5.579 -4.640 -7.531 1.00 0.00 H new ATOM 177 N ALA A 10 -5.173 -2.938 -15.352 1.00 0.00 N ATOM 178 CA ALA A 10 -4.859 -3.877 -16.416 1.00 0.00 C ATOM 179 C ALA A 10 -3.359 -3.904 -16.668 1.00 0.00 C ATOM 180 O ALA A 10 -2.797 -4.934 -17.035 1.00 0.00 O ATOM 181 CB ALA A 10 -5.609 -3.507 -17.687 1.00 0.00 C ATOM 0 H ALA A 10 -5.493 -2.026 -15.677 1.00 0.00 H new ATOM 0 HA ALA A 10 -5.176 -4.874 -16.108 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -5.364 -4.219 -18.475 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -6.682 -3.532 -17.497 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -5.319 -2.504 -18.001 1.00 0.00 H new ATOM 187 N SER A 11 -2.716 -2.763 -16.460 1.00 0.00 N ATOM 188 CA SER A 11 -1.272 -2.661 -16.606 1.00 0.00 C ATOM 189 C SER A 11 -0.574 -3.542 -15.572 1.00 0.00 C ATOM 190 O SER A 11 0.300 -4.342 -15.910 1.00 0.00 O ATOM 191 CB SER A 11 -0.830 -1.202 -16.454 1.00 0.00 C ATOM 192 OG SER A 11 0.565 -1.058 -16.661 1.00 0.00 O ATOM 0 H SER A 11 -3.174 -1.893 -16.189 1.00 0.00 H new ATOM 0 HA SER A 11 -0.992 -3.008 -17.601 1.00 0.00 H new ATOM 0 HB2 SER A 11 -1.371 -0.581 -17.168 1.00 0.00 H new ATOM 0 HB3 SER A 11 -1.090 -0.844 -15.458 1.00 0.00 H new ATOM 0 HG SER A 11 0.815 -0.116 -16.559 1.00 0.00 H new ATOM 198 N PHE A 12 -0.999 -3.425 -14.317 1.00 0.00 N ATOM 199 CA PHE A 12 -0.388 -4.178 -13.227 1.00 0.00 C ATOM 200 C PHE A 12 -0.821 -5.640 -13.228 1.00 0.00 C ATOM 201 O PHE A 12 -0.480 -6.391 -12.319 1.00 0.00 O ATOM 202 CB PHE A 12 -0.707 -3.537 -11.876 1.00 0.00 C ATOM 203 CG PHE A 12 0.141 -2.334 -11.570 1.00 0.00 C ATOM 204 CD1 PHE A 12 1.282 -2.457 -10.794 1.00 0.00 C ATOM 205 CD2 PHE A 12 -0.195 -1.085 -12.063 1.00 0.00 C ATOM 206 CE1 PHE A 12 2.068 -1.356 -10.513 1.00 0.00 C ATOM 207 CE2 PHE A 12 0.586 0.020 -11.785 1.00 0.00 C ATOM 208 CZ PHE A 12 1.719 -0.116 -11.010 1.00 0.00 C ATOM 0 H PHE A 12 -1.765 -2.815 -14.030 1.00 0.00 H new ATOM 0 HA PHE A 12 0.690 -4.150 -13.388 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -1.757 -3.246 -11.860 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -0.570 -4.279 -11.089 1.00 0.00 H new ATOM 0 HD1 PHE A 12 1.560 -3.425 -10.404 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -1.079 -0.973 -12.673 1.00 0.00 H new ATOM 0 HE1 PHE A 12 2.954 -1.465 -9.905 1.00 0.00 H new ATOM 0 HE2 PHE A 12 0.310 0.989 -12.174 1.00 0.00 H new ATOM 0 HZ PHE A 12 2.332 0.746 -10.792 1.00 0.00 H new ATOM 218 N PHE A 13 -1.560 -6.047 -14.252 1.00 0.00 N ATOM 219 CA PHE A 13 -1.915 -7.449 -14.414 1.00 0.00 C ATOM 220 C PHE A 13 -0.665 -8.253 -14.745 1.00 0.00 C ATOM 221 O PHE A 13 -0.560 -9.440 -14.436 1.00 0.00 O ATOM 222 CB PHE A 13 -2.972 -7.609 -15.512 1.00 0.00 C ATOM 223 CG PHE A 13 -3.396 -9.030 -15.757 1.00 0.00 C ATOM 224 CD1 PHE A 13 -4.323 -9.643 -14.932 1.00 0.00 C ATOM 225 CD2 PHE A 13 -2.873 -9.749 -16.821 1.00 0.00 C ATOM 226 CE1 PHE A 13 -4.718 -10.947 -15.161 1.00 0.00 C ATOM 227 CE2 PHE A 13 -3.264 -11.053 -17.054 1.00 0.00 C ATOM 228 CZ PHE A 13 -4.188 -11.653 -16.223 1.00 0.00 C ATOM 0 H PHE A 13 -1.923 -5.430 -14.978 1.00 0.00 H new ATOM 0 HA PHE A 13 -2.340 -7.824 -13.483 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.850 -7.021 -15.244 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -2.581 -7.193 -16.441 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -4.742 -9.096 -14.100 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -2.151 -9.284 -17.476 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -5.441 -11.414 -14.509 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -2.847 -11.602 -17.885 1.00 0.00 H new ATOM 0 HZ PHE A 13 -4.496 -12.672 -16.403 1.00 0.00 H new ATOM 238 N LYS A 14 0.292 -7.573 -15.350 1.00 0.00 N ATOM 239 CA LYS A 14 1.565 -8.180 -15.703 1.00 0.00 C ATOM 240 C LYS A 14 2.477 -8.227 -14.482 1.00 0.00 C ATOM 241 O LYS A 14 3.228 -9.184 -14.286 1.00 0.00 O ATOM 242 CB LYS A 14 2.236 -7.392 -16.830 1.00 0.00 C ATOM 243 CG LYS A 14 1.364 -7.238 -18.066 1.00 0.00 C ATOM 244 CD LYS A 14 2.077 -6.451 -19.154 1.00 0.00 C ATOM 245 CE LYS A 14 1.160 -6.169 -20.331 1.00 0.00 C ATOM 246 NZ LYS A 14 1.847 -5.390 -21.394 1.00 0.00 N ATOM 0 H LYS A 14 0.211 -6.590 -15.610 1.00 0.00 H new ATOM 0 HA LYS A 14 1.383 -9.197 -16.049 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.506 -6.403 -16.460 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.163 -7.892 -17.110 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.092 -8.223 -18.446 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.436 -6.732 -17.798 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.443 -5.510 -18.743 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.948 -7.009 -19.496 1.00 0.00 H new ATOM 0 HE2 LYS A 14 0.801 -7.111 -20.746 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.285 -5.619 -19.986 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.188 -5.218 -22.180 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.167 -4.480 -21.005 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.668 -5.926 -21.742 1.00 0.00 H new ATOM 260 N GLU A 15 2.385 -7.193 -13.652 1.00 0.00 N ATOM 261 CA GLU A 15 3.165 -7.113 -12.421 1.00 0.00 C ATOM 262 C GLU A 15 2.527 -7.956 -11.319 1.00 0.00 C ATOM 263 O GLU A 15 3.056 -8.055 -10.210 1.00 0.00 O ATOM 264 CB GLU A 15 3.286 -5.659 -11.946 1.00 0.00 C ATOM 265 CG GLU A 15 4.276 -4.813 -12.736 1.00 0.00 C ATOM 266 CD GLU A 15 3.921 -4.688 -14.202 1.00 0.00 C ATOM 267 OE1 GLU A 15 4.669 -5.232 -15.043 1.00 0.00 O ATOM 268 OE2 GLU A 15 2.895 -4.052 -14.517 1.00 0.00 O ATOM 0 H GLU A 15 1.773 -6.393 -13.811 1.00 0.00 H new ATOM 0 HA GLU A 15 4.161 -7.501 -12.635 1.00 0.00 H new ATOM 0 HB2 GLU A 15 2.303 -5.190 -12.000 1.00 0.00 H new ATOM 0 HB3 GLU A 15 3.583 -5.657 -10.897 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.325 -3.817 -12.295 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.270 -5.251 -12.646 1.00 0.00 H new ATOM 275 N ALA A 16 1.394 -8.570 -11.637 1.00 0.00 N ATOM 276 CA ALA A 16 0.657 -9.372 -10.673 1.00 0.00 C ATOM 277 C ALA A 16 1.255 -10.769 -10.537 1.00 0.00 C ATOM 278 O ALA A 16 0.693 -11.634 -9.870 1.00 0.00 O ATOM 279 CB ALA A 16 -0.813 -9.447 -11.061 1.00 0.00 C ATOM 0 H ALA A 16 0.965 -8.526 -12.561 1.00 0.00 H new ATOM 0 HA ALA A 16 0.736 -8.886 -9.700 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -1.352 -10.050 -10.330 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.235 -8.442 -11.084 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -0.906 -9.902 -12.047 1.00 0.00 H new ATOM 285 N ALA A 17 2.395 -10.988 -11.178 1.00 0.00 N ATOM 286 CA ALA A 17 3.131 -12.233 -11.013 1.00 0.00 C ATOM 287 C ALA A 17 3.967 -12.169 -9.740 1.00 0.00 C ATOM 288 O ALA A 17 4.464 -13.177 -9.249 1.00 0.00 O ATOM 289 CB ALA A 17 4.008 -12.503 -12.225 1.00 0.00 C ATOM 0 H ALA A 17 2.829 -10.321 -11.816 1.00 0.00 H new ATOM 0 HA ALA A 17 2.422 -13.056 -10.927 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.549 -13.438 -12.081 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.384 -12.578 -13.116 1.00 0.00 H new ATOM 0 HB3 ALA A 17 4.720 -11.687 -12.348 1.00 0.00 H new ATOM 295 N ALA A 18 4.095 -10.961 -9.207 1.00 0.00 N ATOM 296 CA ALA A 18 4.802 -10.718 -7.957 1.00 0.00 C ATOM 297 C ALA A 18 3.834 -10.758 -6.781 1.00 0.00 C ATOM 298 O ALA A 18 4.132 -10.255 -5.698 1.00 0.00 O ATOM 299 CB ALA A 18 5.524 -9.381 -8.007 1.00 0.00 C ATOM 0 H ALA A 18 3.709 -10.118 -9.632 1.00 0.00 H new ATOM 0 HA ALA A 18 5.543 -11.506 -7.820 1.00 0.00 H new ATOM 0 HB1 ALA A 18 6.047 -9.215 -7.065 1.00 0.00 H new ATOM 0 HB2 ALA A 18 6.243 -9.386 -8.826 1.00 0.00 H new ATOM 0 HB3 ALA A 18 4.800 -8.582 -8.166 1.00 0.00 H new ATOM 305 N LYS A 19 2.663 -11.340 -7.021 1.00 0.00 N ATOM 306 CA LYS A 19 1.538 -11.313 -6.081 1.00 0.00 C ATOM 307 C LYS A 19 1.806 -12.071 -4.770 1.00 0.00 C ATOM 308 O LYS A 19 0.872 -12.341 -4.026 1.00 0.00 O ATOM 309 CB LYS A 19 0.284 -11.887 -6.751 1.00 0.00 C ATOM 310 CG LYS A 19 0.328 -13.395 -6.954 1.00 0.00 C ATOM 311 CD LYS A 19 -0.901 -13.895 -7.699 1.00 0.00 C ATOM 312 CE LYS A 19 -1.022 -15.410 -7.634 1.00 0.00 C ATOM 313 NZ LYS A 19 0.214 -16.094 -8.094 1.00 0.00 N ATOM 0 H LYS A 19 2.462 -11.850 -7.881 1.00 0.00 H new ATOM 0 HA LYS A 19 1.392 -10.266 -5.814 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -0.587 -11.637 -6.144 1.00 0.00 H new ATOM 0 HB3 LYS A 19 0.148 -11.404 -7.719 1.00 0.00 H new ATOM 0 HG2 LYS A 19 1.226 -13.662 -7.511 1.00 0.00 H new ATOM 0 HG3 LYS A 19 0.395 -13.891 -5.986 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -1.795 -13.440 -7.272 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -0.849 -13.579 -8.741 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -1.242 -15.711 -6.610 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -1.863 -15.732 -8.248 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 0.030 -17.113 -8.194 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 0.506 -15.703 -9.013 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 0.972 -15.945 -7.398 1.00 0.00 H new ATOM 327 N GLU A 20 3.058 -12.427 -4.495 1.00 0.00 N ATOM 328 CA GLU A 20 3.402 -13.156 -3.272 1.00 0.00 C ATOM 329 C GLU A 20 2.853 -12.466 -2.015 1.00 0.00 C ATOM 330 O GLU A 20 2.360 -13.131 -1.107 1.00 0.00 O ATOM 331 CB GLU A 20 4.918 -13.333 -3.154 1.00 0.00 C ATOM 332 CG GLU A 20 5.703 -12.035 -3.225 1.00 0.00 C ATOM 333 CD GLU A 20 7.183 -12.246 -3.004 1.00 0.00 C ATOM 334 OE1 GLU A 20 7.646 -12.077 -1.855 1.00 0.00 O ATOM 335 OE2 GLU A 20 7.892 -12.581 -3.976 1.00 0.00 O ATOM 0 H GLU A 20 3.853 -12.224 -5.101 1.00 0.00 H new ATOM 0 HA GLU A 20 2.933 -14.137 -3.344 1.00 0.00 H new ATOM 0 HB2 GLU A 20 5.142 -13.829 -2.210 1.00 0.00 H new ATOM 0 HB3 GLU A 20 5.258 -13.995 -3.950 1.00 0.00 H new ATOM 0 HG2 GLU A 20 5.546 -11.571 -4.199 1.00 0.00 H new ATOM 0 HG3 GLU A 20 5.322 -11.341 -2.476 1.00 0.00 H new ATOM 342 N ALA A 21 2.936 -11.139 -1.959 1.00 0.00 N ATOM 343 CA ALA A 21 2.382 -10.398 -0.829 1.00 0.00 C ATOM 344 C ALA A 21 0.896 -10.145 -1.036 1.00 0.00 C ATOM 345 O ALA A 21 0.136 -9.985 -0.080 1.00 0.00 O ATOM 346 CB ALA A 21 3.117 -9.084 -0.623 1.00 0.00 C ATOM 0 H ALA A 21 3.376 -10.560 -2.674 1.00 0.00 H new ATOM 0 HA ALA A 21 2.514 -11.004 0.067 1.00 0.00 H new ATOM 0 HB1 ALA A 21 2.683 -8.554 0.225 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.170 -9.283 -0.426 1.00 0.00 H new ATOM 0 HB3 ALA A 21 3.025 -8.471 -1.520 1.00 0.00 H new ATOM 352 N ALA A 22 0.490 -10.125 -2.298 1.00 0.00 N ATOM 353 CA ALA A 22 -0.900 -9.908 -2.663 1.00 0.00 C ATOM 354 C ALA A 22 -1.690 -11.206 -2.618 1.00 0.00 C ATOM 355 O ALA A 22 -2.822 -11.272 -3.090 1.00 0.00 O ATOM 356 CB ALA A 22 -0.994 -9.276 -4.044 1.00 0.00 C ATOM 0 H ALA A 22 1.114 -10.258 -3.094 1.00 0.00 H new ATOM 0 HA ALA A 22 -1.336 -9.225 -1.934 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -2.041 -9.120 -4.302 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -0.474 -8.318 -4.042 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -0.534 -9.937 -4.779 1.00 0.00 H new ATOM 362 N ALA A 23 -1.085 -12.238 -2.054 1.00 0.00 N ATOM 363 CA ALA A 23 -1.768 -13.501 -1.859 1.00 0.00 C ATOM 364 C ALA A 23 -2.705 -13.405 -0.666 1.00 0.00 C ATOM 365 O ALA A 23 -3.723 -14.097 -0.604 1.00 0.00 O ATOM 366 CB ALA A 23 -0.767 -14.626 -1.668 1.00 0.00 C ATOM 0 H ALA A 23 -0.120 -12.223 -1.723 1.00 0.00 H new ATOM 0 HA ALA A 23 -2.358 -13.723 -2.749 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -1.299 -15.566 -1.523 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -0.131 -14.701 -2.550 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -0.150 -14.420 -0.793 1.00 0.00 H new ATOM 372 N LYS A 24 -2.353 -12.538 0.281 1.00 0.00 N ATOM 373 CA LYS A 24 -3.190 -12.295 1.443 1.00 0.00 C ATOM 374 C LYS A 24 -2.755 -11.019 2.162 1.00 0.00 C ATOM 375 O LYS A 24 -1.675 -10.967 2.754 1.00 0.00 O ATOM 376 CB LYS A 24 -3.123 -13.479 2.412 1.00 0.00 C ATOM 377 CG LYS A 24 -4.236 -13.481 3.450 1.00 0.00 C ATOM 378 CD LYS A 24 -4.020 -14.566 4.491 1.00 0.00 C ATOM 379 CE LYS A 24 -5.228 -14.720 5.404 1.00 0.00 C ATOM 380 NZ LYS A 24 -6.392 -15.316 4.694 1.00 0.00 N ATOM 0 H LYS A 24 -1.491 -11.993 0.262 1.00 0.00 H new ATOM 0 HA LYS A 24 -4.217 -12.175 1.099 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -3.168 -14.407 1.842 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -2.161 -13.465 2.924 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -4.281 -12.508 3.940 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -5.196 -13.634 2.956 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -3.818 -15.514 3.992 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -3.140 -14.327 5.089 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -4.962 -15.348 6.254 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -5.507 -13.745 5.803 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -7.064 -15.698 5.389 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -6.862 -14.585 4.123 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -6.064 -16.083 4.072 1.00 0.00 H new ATOM 394 N GLY A 25 -3.592 -9.994 2.091 1.00 0.00 N ATOM 395 CA GLY A 25 -3.347 -8.776 2.842 1.00 0.00 C ATOM 396 C GLY A 25 -2.418 -7.792 2.150 1.00 0.00 C ATOM 397 O GLY A 25 -1.508 -7.252 2.776 1.00 0.00 O ATOM 0 H GLY A 25 -4.440 -9.983 1.525 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -4.300 -8.284 3.035 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -2.922 -9.039 3.811 1.00 0.00 H new ATOM 401 N PHE A 26 -2.638 -7.549 0.864 1.00 0.00 N ATOM 402 CA PHE A 26 -1.893 -6.507 0.160 1.00 0.00 C ATOM 403 C PHE A 26 -2.850 -5.454 -0.371 1.00 0.00 C ATOM 404 O PHE A 26 -2.906 -4.334 0.130 1.00 0.00 O ATOM 405 CB PHE A 26 -1.074 -7.087 -0.996 1.00 0.00 C ATOM 406 CG PHE A 26 -0.171 -6.083 -1.657 1.00 0.00 C ATOM 407 CD1 PHE A 26 0.957 -5.610 -1.006 1.00 0.00 C ATOM 408 CD2 PHE A 26 -0.451 -5.611 -2.931 1.00 0.00 C ATOM 409 CE1 PHE A 26 1.788 -4.687 -1.611 1.00 0.00 C ATOM 410 CE2 PHE A 26 0.377 -4.688 -3.541 1.00 0.00 C ATOM 411 CZ PHE A 26 1.497 -4.225 -2.881 1.00 0.00 C ATOM 0 H PHE A 26 -3.317 -8.051 0.291 1.00 0.00 H new ATOM 0 HA PHE A 26 -1.203 -6.052 0.871 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -0.471 -7.915 -0.624 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -1.754 -7.498 -1.742 1.00 0.00 H new ATOM 0 HD1 PHE A 26 1.189 -5.967 -0.014 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -1.326 -5.969 -3.452 1.00 0.00 H new ATOM 0 HE1 PHE A 26 2.664 -4.327 -1.092 1.00 0.00 H new ATOM 0 HE2 PHE A 26 0.148 -4.329 -4.534 1.00 0.00 H new ATOM 0 HZ PHE A 26 2.145 -3.503 -3.356 1.00 0.00 H new ATOM 421 N ALA A 27 -3.607 -5.837 -1.381 1.00 0.00 N ATOM 422 CA ALA A 27 -4.585 -4.952 -1.991 1.00 0.00 C ATOM 423 C ALA A 27 -5.952 -5.619 -1.992 1.00 0.00 C ATOM 424 O ALA A 27 -6.622 -5.703 -3.019 1.00 0.00 O ATOM 425 CB ALA A 27 -4.160 -4.583 -3.404 1.00 0.00 C ATOM 0 H ALA A 27 -3.563 -6.765 -1.801 1.00 0.00 H new ATOM 0 HA ALA A 27 -4.646 -4.033 -1.409 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -4.904 -3.920 -3.846 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -3.195 -4.077 -3.373 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -4.076 -5.487 -4.007 1.00 0.00 H new ATOM 431 N TRP A 28 -6.346 -6.110 -0.828 1.00 0.00 N ATOM 432 CA TRP A 28 -7.610 -6.804 -0.679 1.00 0.00 C ATOM 433 C TRP A 28 -8.561 -6.005 0.194 1.00 0.00 C ATOM 434 O TRP A 28 -9.450 -6.558 0.842 1.00 0.00 O ATOM 435 CB TRP A 28 -7.383 -8.170 -0.059 1.00 0.00 C ATOM 436 CG TRP A 28 -6.673 -9.133 -0.957 1.00 0.00 C ATOM 437 CD1 TRP A 28 -5.326 -9.241 -1.141 1.00 0.00 C ATOM 438 CD2 TRP A 28 -7.273 -10.131 -1.787 1.00 0.00 C ATOM 439 NE1 TRP A 28 -5.053 -10.243 -2.036 1.00 0.00 N ATOM 440 CE2 TRP A 28 -6.231 -10.804 -2.446 1.00 0.00 C ATOM 441 CE3 TRP A 28 -8.590 -10.519 -2.036 1.00 0.00 C ATOM 442 CZ2 TRP A 28 -6.462 -11.845 -3.339 1.00 0.00 C ATOM 443 CZ3 TRP A 28 -8.820 -11.555 -2.924 1.00 0.00 C ATOM 444 CH2 TRP A 28 -7.759 -12.206 -3.565 1.00 0.00 C ATOM 0 H TRP A 28 -5.802 -6.039 0.032 1.00 0.00 H new ATOM 0 HA TRP A 28 -8.054 -6.921 -1.668 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -6.806 -8.051 0.858 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -8.346 -8.595 0.224 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -4.583 -8.627 -0.653 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -4.123 -10.524 -2.346 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -9.413 -10.021 -1.546 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -5.646 -12.349 -3.835 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -9.834 -11.866 -3.126 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -7.971 -13.011 -4.253 1.00 0.00 H new ATOM 455 N ASN A 29 -8.352 -4.710 0.223 1.00 0.00 N ATOM 456 CA ASN A 29 -9.183 -3.824 1.012 1.00 0.00 C ATOM 457 C ASN A 29 -10.274 -3.229 0.140 1.00 0.00 C ATOM 458 O ASN A 29 -9.998 -2.655 -0.914 1.00 0.00 O ATOM 459 CB ASN A 29 -8.340 -2.707 1.629 1.00 0.00 C ATOM 460 CG ASN A 29 -8.456 -2.653 3.139 1.00 0.00 C ATOM 461 OD1 ASN A 29 -9.496 -2.977 3.705 1.00 0.00 O ATOM 462 ND2 ASN A 29 -7.381 -2.251 3.800 1.00 0.00 N ATOM 0 H ASN A 29 -7.608 -4.241 -0.294 1.00 0.00 H new ATOM 0 HA ASN A 29 -9.640 -4.399 1.817 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -7.295 -2.852 1.354 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -8.650 -1.750 1.210 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -7.397 -2.202 4.819 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -6.537 -1.991 3.290 1.00 0.00 H new ATOM 469 N VAL A 30 -11.513 -3.372 0.571 1.00 0.00 N ATOM 470 CA VAL A 30 -12.630 -2.821 -0.164 1.00 0.00 C ATOM 471 C VAL A 30 -12.852 -1.396 0.288 1.00 0.00 C ATOM 472 O VAL A 30 -13.481 -1.150 1.318 1.00 0.00 O ATOM 473 CB VAL A 30 -13.932 -3.618 0.070 1.00 0.00 C ATOM 474 CG1 VAL A 30 -15.026 -3.162 -0.885 1.00 0.00 C ATOM 475 CG2 VAL A 30 -13.689 -5.110 -0.056 1.00 0.00 C ATOM 0 H VAL A 30 -11.769 -3.865 1.426 1.00 0.00 H new ATOM 0 HA VAL A 30 -12.389 -2.872 -1.226 1.00 0.00 H new ATOM 0 HB VAL A 30 -14.268 -3.420 1.088 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -15.933 -3.738 -0.701 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -15.230 -2.103 -0.726 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -14.700 -3.318 -1.913 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -14.623 -5.646 0.114 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -13.318 -5.335 -1.056 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -12.952 -5.422 0.684 1.00 0.00 H new ATOM 485 N CYS A 31 -12.314 -0.469 -0.477 1.00 0.00 N ATOM 486 CA CYS A 31 -12.432 0.937 -0.162 1.00 0.00 C ATOM 487 C CYS A 31 -13.578 1.569 -0.923 1.00 0.00 C ATOM 488 O CYS A 31 -13.616 1.551 -2.154 1.00 0.00 O ATOM 489 CB CYS A 31 -11.124 1.656 -0.466 1.00 0.00 C ATOM 490 SG CYS A 31 -10.402 1.222 -2.066 1.00 0.00 S ATOM 0 H CYS A 31 -11.787 -0.668 -1.327 1.00 0.00 H new ATOM 0 HA CYS A 31 -12.644 1.033 0.903 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -11.297 2.732 -0.437 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -10.404 1.427 0.320 1.00 0.00 H new ATOM 0 HG CYS A 31 -11.345 1.124 -2.955 1.00 0.00 H new ATOM 496 N VAL A 32 -14.513 2.115 -0.176 1.00 0.00 N ATOM 497 CA VAL A 32 -15.676 2.767 -0.748 1.00 0.00 C ATOM 498 C VAL A 32 -15.951 4.059 -0.020 1.00 0.00 C ATOM 499 O VAL A 32 -15.463 4.273 1.088 1.00 0.00 O ATOM 500 CB VAL A 32 -16.934 1.878 -0.696 1.00 0.00 C ATOM 501 CG1 VAL A 32 -16.891 0.846 -1.802 1.00 0.00 C ATOM 502 CG2 VAL A 32 -17.076 1.208 0.663 1.00 0.00 C ATOM 0 H VAL A 32 -14.491 2.121 0.844 1.00 0.00 H new ATOM 0 HA VAL A 32 -15.449 2.962 -1.796 1.00 0.00 H new ATOM 0 HB VAL A 32 -17.808 2.512 -0.845 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -17.785 0.224 -1.754 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -16.850 1.349 -2.768 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -16.007 0.220 -1.681 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -17.972 0.587 0.671 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -16.202 0.586 0.855 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -17.156 1.970 1.438 1.00 0.00 H new ATOM 512 N TYR A 33 -16.724 4.922 -0.639 1.00 0.00 N ATOM 513 CA TYR A 33 -17.033 6.198 -0.032 1.00 0.00 C ATOM 514 C TYR A 33 -18.331 6.099 0.744 1.00 0.00 C ATOM 515 O TYR A 33 -19.413 6.371 0.228 1.00 0.00 O ATOM 516 CB TYR A 33 -17.086 7.301 -1.090 1.00 0.00 C ATOM 517 CG TYR A 33 -15.745 7.529 -1.755 1.00 0.00 C ATOM 518 CD1 TYR A 33 -15.460 6.982 -2.999 1.00 0.00 C ATOM 519 CD2 TYR A 33 -14.757 8.272 -1.122 1.00 0.00 C ATOM 520 CE1 TYR A 33 -14.229 7.170 -3.594 1.00 0.00 C ATOM 521 CE2 TYR A 33 -13.524 8.467 -1.713 1.00 0.00 C ATOM 522 CZ TYR A 33 -13.264 7.914 -2.948 1.00 0.00 C ATOM 523 OH TYR A 33 -12.031 8.099 -3.534 1.00 0.00 O ATOM 0 H TYR A 33 -17.147 4.767 -1.554 1.00 0.00 H new ATOM 0 HA TYR A 33 -16.241 6.462 0.669 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -17.824 7.038 -1.848 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -17.421 8.229 -0.627 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -16.214 6.400 -3.509 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -14.956 8.704 -0.152 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -14.022 6.736 -4.561 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -12.767 9.050 -1.210 1.00 0.00 H new ATOM 0 HH TYR A 33 -11.469 8.647 -2.948 1.00 0.00 H new ATOM 533 N ARG A 34 -18.195 5.708 1.999 1.00 0.00 N ATOM 534 CA ARG A 34 -19.325 5.503 2.879 1.00 0.00 C ATOM 535 C ARG A 34 -19.701 6.821 3.539 1.00 0.00 C ATOM 536 O ARG A 34 -18.937 7.356 4.345 1.00 0.00 O ATOM 537 CB ARG A 34 -18.978 4.435 3.923 1.00 0.00 C ATOM 538 CG ARG A 34 -20.082 4.168 4.927 1.00 0.00 C ATOM 539 CD ARG A 34 -19.718 3.020 5.850 1.00 0.00 C ATOM 540 NE ARG A 34 -20.789 2.714 6.794 1.00 0.00 N ATOM 541 CZ ARG A 34 -20.773 1.668 7.619 1.00 0.00 C ATOM 542 NH1 ARG A 34 -19.737 0.837 7.627 1.00 0.00 N ATOM 543 NH2 ARG A 34 -21.792 1.457 8.438 1.00 0.00 N ATOM 0 H ARG A 34 -17.292 5.524 2.436 1.00 0.00 H new ATOM 0 HA ARG A 34 -20.184 5.151 2.307 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -18.737 3.505 3.409 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -18.081 4.745 4.459 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -20.267 5.067 5.515 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -21.008 3.935 4.400 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -19.495 2.134 5.255 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -18.811 3.271 6.400 1.00 0.00 H new ATOM 0 HE ARG A 34 -21.596 3.337 6.824 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -18.949 0.998 7.000 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -19.729 0.038 8.260 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -22.588 2.095 8.437 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -21.781 0.657 9.070 1.00 0.00 H new ATOM 557 N ASN A 35 -20.872 7.340 3.157 1.00 0.00 N ATOM 558 CA ASN A 35 -21.372 8.647 3.606 1.00 0.00 C ATOM 559 C ASN A 35 -20.296 9.731 3.529 1.00 0.00 C ATOM 560 O ASN A 35 -20.202 10.604 4.394 1.00 0.00 O ATOM 561 CB ASN A 35 -22.007 8.585 5.013 1.00 0.00 C ATOM 562 CG ASN A 35 -21.069 8.122 6.116 1.00 0.00 C ATOM 563 OD1 ASN A 35 -20.987 6.931 6.417 1.00 0.00 O ATOM 564 ND2 ASN A 35 -20.358 9.055 6.730 1.00 0.00 N ATOM 0 H ASN A 35 -21.508 6.860 2.520 1.00 0.00 H new ATOM 0 HA ASN A 35 -22.165 8.923 2.911 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -22.386 9.574 5.269 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -22.865 7.914 4.980 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -19.716 8.796 7.479 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -20.452 10.032 6.454 1.00 0.00 H new ATOM 571 N GLY A 36 -19.494 9.675 2.471 1.00 0.00 N ATOM 572 CA GLY A 36 -18.492 10.697 2.237 1.00 0.00 C ATOM 573 C GLY A 36 -17.097 10.281 2.663 1.00 0.00 C ATOM 574 O GLY A 36 -16.109 10.840 2.191 1.00 0.00 O ATOM 0 H GLY A 36 -19.521 8.936 1.769 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -18.480 10.948 1.176 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -18.774 11.602 2.776 1.00 0.00 H new ATOM 578 N VAL A 37 -17.003 9.292 3.535 1.00 0.00 N ATOM 579 CA VAL A 37 -15.711 8.868 4.060 1.00 0.00 C ATOM 580 C VAL A 37 -15.235 7.610 3.358 1.00 0.00 C ATOM 581 O VAL A 37 -15.986 6.649 3.204 1.00 0.00 O ATOM 582 CB VAL A 37 -15.771 8.605 5.577 1.00 0.00 C ATOM 583 CG1 VAL A 37 -14.380 8.357 6.142 1.00 0.00 C ATOM 584 CG2 VAL A 37 -16.451 9.760 6.300 1.00 0.00 C ATOM 0 H VAL A 37 -17.801 8.768 3.895 1.00 0.00 H new ATOM 0 HA VAL A 37 -15.009 9.681 3.875 1.00 0.00 H new ATOM 0 HB VAL A 37 -16.365 7.706 5.740 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -14.450 8.174 7.214 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -13.939 7.488 5.654 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -13.754 9.231 5.963 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -16.482 9.552 7.370 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -15.891 10.679 6.125 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -17.467 9.877 5.924 1.00 0.00 H new ATOM 594 N ARG A 38 -13.985 7.622 2.933 1.00 0.00 N ATOM 595 CA ARG A 38 -13.404 6.483 2.248 1.00 0.00 C ATOM 596 C ARG A 38 -13.076 5.381 3.251 1.00 0.00 C ATOM 597 O ARG A 38 -12.091 5.459 3.990 1.00 0.00 O ATOM 598 CB ARG A 38 -12.162 6.909 1.463 1.00 0.00 C ATOM 599 CG ARG A 38 -11.490 5.767 0.715 1.00 0.00 C ATOM 600 CD ARG A 38 -10.475 6.281 -0.293 1.00 0.00 C ATOM 601 NE ARG A 38 -9.758 5.187 -0.952 1.00 0.00 N ATOM 602 CZ ARG A 38 -9.545 5.111 -2.268 1.00 0.00 C ATOM 603 NH1 ARG A 38 -10.029 6.041 -3.082 1.00 0.00 N ATOM 604 NH2 ARG A 38 -8.854 4.099 -2.772 1.00 0.00 N ATOM 0 H ARG A 38 -13.350 8.412 3.051 1.00 0.00 H new ATOM 0 HA ARG A 38 -14.128 6.088 1.535 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -12.442 7.684 0.749 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -11.443 7.354 2.151 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -10.995 5.106 1.427 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -12.246 5.173 0.201 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -10.983 6.886 -1.044 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -9.760 6.932 0.211 1.00 0.00 H new ATOM 0 HE ARG A 38 -9.398 4.433 -0.367 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -10.568 6.820 -2.703 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -9.862 5.977 -4.086 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -8.484 3.376 -2.154 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -8.692 4.042 -3.778 1.00 0.00 H new ATOM 618 N VAL A 39 -13.927 4.372 3.273 1.00 0.00 N ATOM 619 CA VAL A 39 -13.840 3.289 4.234 1.00 0.00 C ATOM 620 C VAL A 39 -13.336 2.022 3.545 1.00 0.00 C ATOM 621 O VAL A 39 -13.682 1.763 2.394 1.00 0.00 O ATOM 622 CB VAL A 39 -15.226 3.047 4.874 1.00 0.00 C ATOM 623 CG1 VAL A 39 -16.169 2.387 3.894 1.00 0.00 C ATOM 624 CG2 VAL A 39 -15.127 2.237 6.152 1.00 0.00 C ATOM 0 H VAL A 39 -14.704 4.281 2.619 1.00 0.00 H new ATOM 0 HA VAL A 39 -13.135 3.558 5.021 1.00 0.00 H new ATOM 0 HB VAL A 39 -15.632 4.024 5.137 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -17.136 2.228 4.370 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -16.295 3.029 3.022 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -15.757 1.427 3.582 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -16.124 2.091 6.568 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -14.679 1.268 5.935 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -14.507 2.770 6.873 1.00 0.00 H new ATOM 634 N CYS A 40 -12.497 1.254 4.222 1.00 0.00 N ATOM 635 CA CYS A 40 -11.965 0.035 3.636 1.00 0.00 C ATOM 636 C CYS A 40 -12.111 -1.151 4.585 1.00 0.00 C ATOM 637 O CYS A 40 -11.861 -1.039 5.787 1.00 0.00 O ATOM 638 CB CYS A 40 -10.498 0.238 3.241 1.00 0.00 C ATOM 639 SG CYS A 40 -9.430 0.756 4.603 1.00 0.00 S ATOM 0 H CYS A 40 -12.172 1.451 5.169 1.00 0.00 H new ATOM 0 HA CYS A 40 -12.543 -0.191 2.740 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -10.113 -0.693 2.826 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -10.447 0.985 2.449 1.00 0.00 H new ATOM 0 HG CYS A 40 -9.907 0.304 5.725 1.00 0.00 H new ATOM 645 N HIS A 41 -12.542 -2.277 4.036 1.00 0.00 N ATOM 646 CA HIS A 41 -12.662 -3.512 4.801 1.00 0.00 C ATOM 647 C HIS A 41 -12.060 -4.669 4.028 1.00 0.00 C ATOM 648 O HIS A 41 -12.037 -4.663 2.802 1.00 0.00 O ATOM 649 CB HIS A 41 -14.117 -3.822 5.162 1.00 0.00 C ATOM 650 CG HIS A 41 -15.075 -3.845 4.005 1.00 0.00 C ATOM 651 ND1 HIS A 41 -15.597 -5.010 3.490 1.00 0.00 N ATOM 652 CD2 HIS A 41 -15.631 -2.840 3.285 1.00 0.00 C ATOM 653 CE1 HIS A 41 -16.428 -4.723 2.507 1.00 0.00 C ATOM 654 NE2 HIS A 41 -16.471 -3.413 2.360 1.00 0.00 N ATOM 0 H HIS A 41 -12.816 -2.362 3.057 1.00 0.00 H new ATOM 0 HA HIS A 41 -12.113 -3.374 5.732 1.00 0.00 H new ATOM 0 HB2 HIS A 41 -14.152 -4.791 5.660 1.00 0.00 H new ATOM 0 HB3 HIS A 41 -14.461 -3.080 5.883 1.00 0.00 H new ATOM 0 HD2 HIS A 41 -15.448 -1.784 3.414 1.00 0.00 H new ATOM 0 HE1 HIS A 41 -16.981 -5.441 1.920 1.00 0.00 H new ATOM 0 HE2 HIS A 41 -17.034 -2.909 1.674 1.00 0.00 H new ATOM 663 N ARG A 42 -11.600 -5.667 4.755 1.00 0.00 N ATOM 664 CA ARG A 42 -10.827 -6.756 4.164 1.00 0.00 C ATOM 665 C ARG A 42 -11.720 -7.780 3.479 1.00 0.00 C ATOM 666 O ARG A 42 -12.714 -8.235 4.046 1.00 0.00 O ATOM 667 CB ARG A 42 -9.978 -7.449 5.229 1.00 0.00 C ATOM 668 CG ARG A 42 -8.885 -6.569 5.806 1.00 0.00 C ATOM 669 CD ARG A 42 -8.019 -7.339 6.786 1.00 0.00 C ATOM 670 NE ARG A 42 -6.906 -6.533 7.285 1.00 0.00 N ATOM 671 CZ ARG A 42 -5.830 -7.043 7.884 1.00 0.00 C ATOM 672 NH1 ARG A 42 -5.719 -8.355 8.057 1.00 0.00 N ATOM 673 NH2 ARG A 42 -4.862 -6.238 8.303 1.00 0.00 N ATOM 0 H ARG A 42 -11.746 -5.752 5.761 1.00 0.00 H new ATOM 0 HA ARG A 42 -10.177 -6.314 3.409 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -10.628 -7.783 6.038 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -9.524 -8.340 4.796 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -8.266 -6.178 4.999 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -9.333 -5.711 6.308 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -8.630 -7.672 7.625 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -7.629 -8.234 6.300 1.00 0.00 H new ATOM 0 HE ARG A 42 -6.956 -5.521 7.168 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -6.459 -8.977 7.731 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -4.894 -8.741 8.516 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -4.942 -5.230 8.167 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -4.038 -6.627 8.762 1.00 0.00 H new ATOM 687 N ARG A 43 -11.361 -8.129 2.250 1.00 0.00 N ATOM 688 CA ARG A 43 -12.056 -9.164 1.506 1.00 0.00 C ATOM 689 C ARG A 43 -11.817 -10.519 2.153 1.00 0.00 C ATOM 690 O ARG A 43 -10.775 -10.750 2.769 1.00 0.00 O ATOM 691 CB ARG A 43 -11.573 -9.190 0.053 1.00 0.00 C ATOM 692 CG ARG A 43 -11.902 -7.925 -0.720 1.00 0.00 C ATOM 693 CD ARG A 43 -11.363 -7.974 -2.141 1.00 0.00 C ATOM 694 NE ARG A 43 -11.955 -9.063 -2.915 1.00 0.00 N ATOM 695 CZ ARG A 43 -11.536 -9.443 -4.122 1.00 0.00 C ATOM 696 NH1 ARG A 43 -10.533 -8.806 -4.717 1.00 0.00 N ATOM 697 NH2 ARG A 43 -12.130 -10.458 -4.735 1.00 0.00 N ATOM 0 H ARG A 43 -10.583 -7.703 1.746 1.00 0.00 H new ATOM 0 HA ARG A 43 -13.124 -8.945 1.518 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -10.494 -9.343 0.040 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -12.022 -10.043 -0.455 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -12.983 -7.786 -0.746 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -11.482 -7.063 -0.202 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -11.565 -7.025 -2.638 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -10.280 -8.096 -2.114 1.00 0.00 H new ATOM 0 HE ARG A 43 -12.741 -9.566 -2.504 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -10.079 -8.021 -4.250 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -10.217 -9.102 -5.641 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -12.904 -10.944 -4.283 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -11.813 -10.752 -5.659 1.00 0.00 H new ATOM 711 N ALA A 44 -12.789 -11.398 2.020 1.00 0.00 N ATOM 712 CA ALA A 44 -12.707 -12.729 2.601 1.00 0.00 C ATOM 713 C ALA A 44 -11.785 -13.625 1.779 1.00 0.00 C ATOM 714 O ALA A 44 -12.241 -14.419 0.956 1.00 0.00 O ATOM 715 CB ALA A 44 -14.097 -13.338 2.708 1.00 0.00 C ATOM 0 H ALA A 44 -13.654 -11.215 1.511 1.00 0.00 H new ATOM 0 HA ALA A 44 -12.285 -12.645 3.602 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -14.025 -14.334 3.144 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -14.722 -12.709 3.342 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -14.541 -13.408 1.715 1.00 0.00 H new ATOM 721 N ASN A 45 -10.489 -13.488 2.007 1.00 0.00 N ATOM 722 CA ASN A 45 -9.492 -14.234 1.255 1.00 0.00 C ATOM 723 C ASN A 45 -8.451 -14.825 2.192 1.00 0.00 C ATOM 724 O ASN A 45 -7.553 -14.079 2.635 1.00 0.00 O ATOM 725 CB ASN A 45 -8.831 -13.320 0.221 1.00 0.00 C ATOM 726 CG ASN A 45 -7.707 -13.998 -0.541 1.00 0.00 C ATOM 727 OD1 ASN A 45 -7.942 -14.702 -1.522 1.00 0.00 O ATOM 728 ND2 ASN A 45 -6.478 -13.772 -0.112 1.00 0.00 N ATOM 729 OXT ASN A 45 -8.541 -16.034 2.493 1.00 0.00 O ATOM 0 H ASN A 45 -10.100 -12.862 2.712 1.00 0.00 H new ATOM 0 HA ASN A 45 -9.983 -15.056 0.734 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -9.586 -12.976 -0.486 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -8.439 -12.436 0.724 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -5.684 -14.187 -0.599 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -6.324 -13.182 0.706 1.00 0.00 H new TER 736 ASN A 45