USER MOD reduce.3.24.130724 H: found=0, std=0, add=396, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 394 hydrogens (9 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 FME CE :methyl -119:sc= -0.0134 (180deg=-0.259) USER MOD Single : A 6 LYS NZ :NH3+ -146:sc= -0.535 (180deg=-1.93!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.109) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= -1.16 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 24 MET CE :methyl 143:sc= -0.587 (180deg=-0.831) USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 ASN : amide:sc= -0.478 X(o=-0.48,f=-0.61) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 HIS : no HD1:sc= -0.537 X(o=-0.54,f=-0.47) USER MOD ----------------------------------------------------------------- HETATM 1 N FME A 1 4.231 -2.774 -4.540 1.00 75.21 N HETATM 2 CN FME A 1 3.862 -3.645 -3.527 1.00 11.52 C HETATM 3 O1 FME A 1 4.411 -3.700 -2.452 1.00 64.30 O HETATM 4 CA FME A 1 5.184 -1.699 -4.174 1.00 53.31 C HETATM 5 CB FME A 1 6.195 -1.410 -5.307 1.00 41.22 C HETATM 6 CG FME A 1 5.682 -0.448 -6.396 1.00 21.23 C HETATM 7 SD FME A 1 4.210 -1.181 -7.186 1.00 54.14 S HETATM 8 CE FME A 1 5.064 -2.374 -8.254 1.00 43.14 C HETATM 9 C FME A 1 4.496 -0.462 -3.597 1.00 45.14 C HETATM 10 O FME A 1 3.273 -0.333 -3.611 1.00 61.03 O HETATM 0 HG3 FME A 1 5.433 0.519 -5.958 1.00 21.23 H new HETATM 0 HG2 FME A 1 6.460 -0.271 -7.139 1.00 21.23 H new HETATM 0 HE3 FME A 1 4.840 -2.153 -9.298 1.00 43.14 H new HETATM 0 HE2 FME A 1 6.139 -2.304 -8.091 1.00 43.14 H new HETATM 0 HE1 FME A 1 4.726 -3.383 -8.016 1.00 43.14 H new HETATM 0 HCN FME A 1 3.027 -4.321 -3.711 1.00 11.52 H new HETATM 0 HB3 FME A 1 7.101 -0.992 -4.869 1.00 41.22 H new HETATM 0 HB2 FME A 1 6.474 -2.353 -5.776 1.00 41.22 H new HETATM 0 HA FME A 1 5.787 -2.072 -3.346 1.00 53.31 H new HETATM 0 H FME A 1 3.866 -2.868 -5.488 1.00 75.21 H new ATOM 20 N GLY A 2 5.316 0.464 -3.107 1.00 73.42 N ATOM 21 CA GLY A 2 4.793 1.698 -2.552 1.00 52.55 C ATOM 22 C GLY A 2 5.783 2.386 -1.634 1.00 11.42 C ATOM 23 O GLY A 2 6.005 3.592 -1.741 1.00 62.01 O ATOM 0 H GLY A 2 6.332 0.381 -3.085 1.00 73.42 H new ATOM 0 HA2 GLY A 2 4.526 2.374 -3.365 1.00 52.55 H new ATOM 0 HA3 GLY A 2 3.878 1.485 -2.000 1.00 52.55 H new ATOM 27 N ALA A 3 6.378 1.619 -0.727 1.00 21.23 N ATOM 28 CA ALA A 3 7.350 2.162 0.214 1.00 31.33 C ATOM 29 C ALA A 3 8.718 2.321 -0.440 1.00 60.21 C ATOM 30 O ALA A 3 9.406 3.319 -0.226 1.00 43.21 O ATOM 31 CB ALA A 3 7.451 1.269 1.443 1.00 52.35 C ATOM 0 H ALA A 3 6.204 0.619 -0.624 1.00 21.23 H new ATOM 0 HA ALA A 3 7.007 3.149 0.523 1.00 31.33 H new ATOM 0 HB1 ALA A 3 8.180 1.686 2.137 1.00 52.35 H new ATOM 0 HB2 ALA A 3 6.478 1.210 1.931 1.00 52.35 H new ATOM 0 HB3 ALA A 3 7.767 0.270 1.142 1.00 52.35 H new ATOM 37 N ILE A 4 9.106 1.331 -1.237 1.00 42.10 N ATOM 38 CA ILE A 4 10.392 1.362 -1.922 1.00 42.54 C ATOM 39 C ILE A 4 10.350 2.296 -3.128 1.00 21.42 C ATOM 40 O ILE A 4 11.343 2.942 -3.460 1.00 50.20 O ATOM 41 CB ILE A 4 10.816 -0.043 -2.390 1.00 13.43 C ATOM 42 CG1 ILE A 4 10.654 -1.052 -1.252 1.00 25.55 C ATOM 43 CG2 ILE A 4 12.253 -0.024 -2.889 1.00 74.11 C ATOM 44 CD1 ILE A 4 11.435 -0.690 -0.007 1.00 74.23 C ATOM 0 H ILE A 4 8.548 0.498 -1.424 1.00 42.10 H new ATOM 0 HA ILE A 4 11.123 1.732 -1.203 1.00 42.54 H new ATOM 0 HB ILE A 4 10.171 -0.346 -3.214 1.00 13.43 H new ATOM 0 HG12 ILE A 4 9.597 -1.134 -0.997 1.00 25.55 H new ATOM 0 HG13 ILE A 4 10.975 -2.034 -1.600 1.00 25.55 H new ATOM 0 HG21 ILE A 4 12.538 -1.024 -3.216 1.00 74.11 H new ATOM 0 HG22 ILE A 4 12.339 0.670 -3.726 1.00 74.11 H new ATOM 0 HG23 ILE A 4 12.914 0.296 -2.083 1.00 74.11 H new ATOM 0 HD11 ILE A 4 11.273 -1.449 0.758 1.00 74.23 H new ATOM 0 HD12 ILE A 4 12.497 -0.637 -0.246 1.00 74.23 H new ATOM 0 HD13 ILE A 4 11.098 0.277 0.365 1.00 74.23 H new ATOM 56 N ALA A 5 9.193 2.361 -3.778 1.00 51.40 N ATOM 57 CA ALA A 5 9.020 3.218 -4.944 1.00 54.43 C ATOM 58 C ALA A 5 9.363 4.668 -4.617 1.00 30.55 C ATOM 59 O ALA A 5 9.722 5.447 -5.500 1.00 21.43 O ATOM 60 CB ALA A 5 7.594 3.117 -5.467 1.00 22.13 C ATOM 0 H ALA A 5 8.362 1.831 -3.517 1.00 51.40 H new ATOM 0 HA ALA A 5 9.706 2.876 -5.719 1.00 54.43 H new ATOM 0 HB1 ALA A 5 7.479 3.762 -6.338 1.00 22.13 H new ATOM 0 HB2 ALA A 5 7.382 2.086 -5.749 1.00 22.13 H new ATOM 0 HB3 ALA A 5 6.898 3.431 -4.689 1.00 22.13 H new ATOM 66 N LYS A 6 9.250 5.024 -3.341 1.00 72.35 N ATOM 67 CA LYS A 6 9.549 6.379 -2.896 1.00 13.42 C ATOM 68 C LYS A 6 10.980 6.766 -3.253 1.00 42.41 C ATOM 69 O LYS A 6 11.260 7.922 -3.575 1.00 53.03 O ATOM 70 CB LYS A 6 9.339 6.499 -1.385 1.00 13.53 C ATOM 71 CG LYS A 6 8.841 7.866 -0.946 1.00 73.25 C ATOM 72 CD LYS A 6 7.700 7.750 0.051 1.00 3.20 C ATOM 73 CE LYS A 6 6.661 8.840 -0.162 1.00 74.32 C ATOM 74 NZ LYS A 6 5.320 8.435 0.345 1.00 25.53 N ATOM 0 H LYS A 6 8.953 4.392 -2.597 1.00 72.35 H new ATOM 0 HA LYS A 6 8.869 7.061 -3.407 1.00 13.42 H new ATOM 0 HB2 LYS A 6 8.624 5.741 -1.065 1.00 13.53 H new ATOM 0 HB3 LYS A 6 10.280 6.284 -0.878 1.00 13.53 H new ATOM 0 HG2 LYS A 6 9.661 8.426 -0.498 1.00 73.25 H new ATOM 0 HG3 LYS A 6 8.508 8.430 -1.817 1.00 73.25 H new ATOM 0 HD2 LYS A 6 7.228 6.772 -0.046 1.00 3.20 H new ATOM 0 HD3 LYS A 6 8.094 7.814 1.065 1.00 3.20 H new ATOM 0 HE2 LYS A 6 6.981 9.751 0.344 1.00 74.32 H new ATOM 0 HE3 LYS A 6 6.592 9.074 -1.224 1.00 74.32 H new ATOM 0 HZ1 LYS A 6 4.581 8.845 -0.261 1.00 25.53 H new ATOM 0 HZ2 LYS A 6 5.243 7.398 0.332 1.00 25.53 H new ATOM 0 HZ3 LYS A 6 5.199 8.779 1.319 1.00 25.53 H new ATOM 88 N LEU A 7 11.883 5.794 -3.195 1.00 70.34 N ATOM 89 CA LEU A 7 13.286 6.032 -3.515 1.00 3.43 C ATOM 90 C LEU A 7 13.527 5.933 -5.018 1.00 4.15 C ATOM 91 O LEU A 7 14.465 6.529 -5.547 1.00 43.13 O ATOM 92 CB LEU A 7 14.175 5.030 -2.777 1.00 23.13 C ATOM 93 CG LEU A 7 14.066 5.031 -1.252 1.00 14.25 C ATOM 94 CD1 LEU A 7 13.999 6.455 -0.722 1.00 50.44 C ATOM 95 CD2 LEU A 7 12.848 4.236 -0.804 1.00 14.42 C ATOM 0 H LEU A 7 11.669 4.833 -2.929 1.00 70.34 H new ATOM 0 HA LEU A 7 13.540 7.041 -3.191 1.00 3.43 H new ATOM 0 HB2 LEU A 7 13.937 4.029 -3.137 1.00 23.13 H new ATOM 0 HB3 LEU A 7 15.212 5.228 -3.047 1.00 23.13 H new ATOM 0 HG LEU A 7 14.957 4.555 -0.843 1.00 14.25 H new ATOM 0 HD11 LEU A 7 13.922 6.435 0.365 1.00 50.44 H new ATOM 0 HD12 LEU A 7 14.901 6.994 -1.012 1.00 50.44 H new ATOM 0 HD13 LEU A 7 13.126 6.958 -1.139 1.00 50.44 H new ATOM 0 HD21 LEU A 7 12.786 4.247 0.284 1.00 14.42 H new ATOM 0 HD22 LEU A 7 11.947 4.684 -1.223 1.00 14.42 H new ATOM 0 HD23 LEU A 7 12.937 3.207 -1.152 1.00 14.42 H new ATOM 107 N VAL A 8 12.673 5.177 -5.700 1.00 51.41 N ATOM 108 CA VAL A 8 12.791 5.003 -7.143 1.00 33.42 C ATOM 109 C VAL A 8 12.451 6.292 -7.882 1.00 64.12 C ATOM 110 O VAL A 8 13.047 6.603 -8.913 1.00 52.31 O ATOM 111 CB VAL A 8 11.870 3.876 -7.649 1.00 0.23 C ATOM 112 CG1 VAL A 8 11.948 3.762 -9.163 1.00 42.25 C ATOM 113 CG2 VAL A 8 12.232 2.555 -6.987 1.00 1.10 C ATOM 0 H VAL A 8 11.892 4.675 -5.277 1.00 51.41 H new ATOM 0 HA VAL A 8 13.828 4.734 -7.346 1.00 33.42 H new ATOM 0 HB VAL A 8 10.843 4.121 -7.380 1.00 0.23 H new ATOM 0 HG11 VAL A 8 11.291 2.961 -9.502 1.00 42.25 H new ATOM 0 HG12 VAL A 8 11.636 4.703 -9.615 1.00 42.25 H new ATOM 0 HG13 VAL A 8 12.973 3.540 -9.459 1.00 42.25 H new ATOM 0 HG21 VAL A 8 11.572 1.770 -7.356 1.00 1.10 H new ATOM 0 HG22 VAL A 8 13.265 2.301 -7.223 1.00 1.10 H new ATOM 0 HG23 VAL A 8 12.119 2.646 -5.907 1.00 1.10 H new ATOM 123 N ALA A 9 11.491 7.039 -7.348 1.00 33.33 N ATOM 124 CA ALA A 9 11.073 8.296 -7.955 1.00 45.33 C ATOM 125 C ALA A 9 11.835 9.474 -7.358 1.00 4.25 C ATOM 126 O ALA A 9 11.425 10.627 -7.495 1.00 31.23 O ATOM 127 CB ALA A 9 9.574 8.493 -7.784 1.00 45.32 C ATOM 0 H ALA A 9 10.988 6.795 -6.495 1.00 33.33 H new ATOM 0 HA ALA A 9 11.303 8.250 -9.020 1.00 45.33 H new ATOM 0 HB1 ALA A 9 9.276 9.436 -8.242 1.00 45.32 H new ATOM 0 HB2 ALA A 9 9.042 7.672 -8.265 1.00 45.32 H new ATOM 0 HB3 ALA A 9 9.328 8.512 -6.722 1.00 45.32 H new ATOM 133 N LYS A 10 12.947 9.178 -6.693 1.00 21.30 N ATOM 134 CA LYS A 10 13.768 10.212 -6.074 1.00 31.40 C ATOM 135 C LYS A 10 15.235 10.044 -6.457 1.00 31.43 C ATOM 136 O LYS A 10 15.938 11.023 -6.704 1.00 4.31 O ATOM 137 CB LYS A 10 13.619 10.167 -4.552 1.00 33.35 C ATOM 138 CG LYS A 10 13.935 11.487 -3.870 1.00 63.22 C ATOM 139 CD LYS A 10 12.844 11.885 -2.891 1.00 32.42 C ATOM 140 CE LYS A 10 13.052 13.298 -2.369 1.00 33.15 C ATOM 141 NZ LYS A 10 12.651 14.324 -3.371 1.00 1.14 N ATOM 0 H LYS A 10 13.300 8.229 -6.569 1.00 21.30 H new ATOM 0 HA LYS A 10 13.424 11.180 -6.438 1.00 31.40 H new ATOM 0 HB2 LYS A 10 12.599 9.875 -4.304 1.00 33.35 H new ATOM 0 HB3 LYS A 10 14.278 9.395 -4.154 1.00 33.35 H new ATOM 0 HG2 LYS A 10 14.886 11.407 -3.343 1.00 63.22 H new ATOM 0 HG3 LYS A 10 14.052 12.267 -4.622 1.00 63.22 H new ATOM 0 HD2 LYS A 10 11.872 11.816 -3.380 1.00 32.42 H new ATOM 0 HD3 LYS A 10 12.831 11.185 -2.055 1.00 32.42 H new ATOM 0 HE2 LYS A 10 12.473 13.437 -1.456 1.00 33.15 H new ATOM 0 HE3 LYS A 10 14.101 13.437 -2.106 1.00 33.15 H new ATOM 0 HZ1 LYS A 10 12.808 15.274 -2.977 1.00 1.14 H new ATOM 0 HZ2 LYS A 10 13.221 14.208 -4.233 1.00 1.14 H new ATOM 0 HZ3 LYS A 10 11.644 14.208 -3.603 1.00 1.14 H new ATOM 155 N PHE A 11 15.690 8.796 -6.505 1.00 72.12 N ATOM 156 CA PHE A 11 17.073 8.500 -6.859 1.00 23.13 C ATOM 157 C PHE A 11 17.150 7.783 -8.204 1.00 14.42 C ATOM 158 O PHE A 11 17.524 8.376 -9.215 1.00 14.01 O ATOM 159 CB PHE A 11 17.727 7.642 -5.773 1.00 72.03 C ATOM 160 CG PHE A 11 17.923 8.368 -4.473 1.00 64.31 C ATOM 161 CD1 PHE A 11 19.002 9.220 -4.296 1.00 74.13 C ATOM 162 CD2 PHE A 11 17.030 8.198 -3.428 1.00 11.12 C ATOM 163 CE1 PHE A 11 19.185 9.888 -3.101 1.00 1.15 C ATOM 164 CE2 PHE A 11 17.208 8.864 -2.230 1.00 0.12 C ATOM 165 CZ PHE A 11 18.287 9.711 -2.066 1.00 54.15 C ATOM 0 H PHE A 11 15.121 7.974 -6.303 1.00 72.12 H new ATOM 0 HA PHE A 11 17.611 9.445 -6.940 1.00 23.13 H new ATOM 0 HB2 PHE A 11 17.111 6.760 -5.598 1.00 72.03 H new ATOM 0 HB3 PHE A 11 18.694 7.290 -6.133 1.00 72.03 H new ATOM 0 HD1 PHE A 11 19.707 9.363 -5.101 1.00 74.13 H new ATOM 0 HD2 PHE A 11 16.185 7.537 -3.551 1.00 11.12 H new ATOM 0 HE1 PHE A 11 20.030 10.549 -2.976 1.00 1.15 H new ATOM 0 HE2 PHE A 11 16.504 8.722 -1.423 1.00 0.12 H new ATOM 0 HZ PHE A 11 18.428 10.233 -1.131 1.00 54.15 H new ATOM 175 N GLY A 12 16.792 6.503 -8.207 1.00 23.44 N ATOM 176 CA GLY A 12 16.828 5.725 -9.432 1.00 13.35 C ATOM 177 C GLY A 12 16.660 4.240 -9.181 1.00 20.24 C ATOM 178 O GLY A 12 17.063 3.731 -8.135 1.00 12.15 O ATOM 0 H GLY A 12 16.478 5.990 -7.383 1.00 23.44 H new ATOM 0 HA2 GLY A 12 16.039 6.069 -10.100 1.00 13.35 H new ATOM 0 HA3 GLY A 12 17.776 5.899 -9.942 1.00 13.35 H new ATOM 182 N TRP A 13 16.063 3.543 -10.141 1.00 11.32 N ATOM 183 CA TRP A 13 15.841 2.107 -10.018 1.00 21.13 C ATOM 184 C TRP A 13 17.129 1.388 -9.631 1.00 42.44 C ATOM 185 O TRP A 13 17.204 0.704 -8.611 1.00 1.02 O ATOM 186 CB TRP A 13 15.300 1.539 -11.331 1.00 1.30 C ATOM 187 CG TRP A 13 13.943 0.917 -11.195 1.00 2.40 C ATOM 188 CD1 TRP A 13 12.907 1.009 -12.080 1.00 63.22 C ATOM 189 CD2 TRP A 13 13.475 0.111 -10.109 1.00 23.53 C ATOM 190 NE1 TRP A 13 11.824 0.307 -11.610 1.00 15.33 N ATOM 191 CE2 TRP A 13 12.147 -0.254 -10.403 1.00 13.35 C ATOM 192 CE3 TRP A 13 14.050 -0.341 -8.918 1.00 32.52 C ATOM 193 CZ2 TRP A 13 11.386 -1.047 -9.547 1.00 42.24 C ATOM 194 CZ3 TRP A 13 13.294 -1.128 -8.070 1.00 74.20 C ATOM 195 CH2 TRP A 13 11.974 -1.475 -8.388 1.00 72.12 C ATOM 0 H TRP A 13 15.724 3.949 -11.013 1.00 11.32 H new ATOM 0 HA TRP A 13 15.106 1.945 -9.230 1.00 21.13 H new ATOM 0 HB2 TRP A 13 15.253 2.337 -12.072 1.00 1.30 H new ATOM 0 HB3 TRP A 13 15.998 0.792 -11.710 1.00 1.30 H new ATOM 0 HD1 TRP A 13 12.935 1.554 -13.012 1.00 63.22 H new ATOM 0 HE1 TRP A 13 10.925 0.218 -12.083 1.00 15.33 H new ATOM 0 HE3 TRP A 13 15.067 -0.080 -8.665 1.00 32.52 H new ATOM 0 HZ2 TRP A 13 10.368 -1.314 -9.790 1.00 42.24 H new ATOM 0 HZ3 TRP A 13 13.728 -1.482 -7.146 1.00 74.20 H new ATOM 0 HH2 TRP A 13 11.410 -2.092 -7.705 1.00 72.12 H new ATOM 206 N PRO A 14 18.169 1.546 -10.464 1.00 73.24 N ATOM 207 CA PRO A 14 19.473 0.920 -10.229 1.00 62.24 C ATOM 208 C PRO A 14 20.206 1.535 -9.042 1.00 32.31 C ATOM 209 O PRO A 14 21.272 1.062 -8.646 1.00 52.21 O ATOM 210 CB PRO A 14 20.236 1.192 -11.528 1.00 45.30 C ATOM 211 CG PRO A 14 19.601 2.416 -12.091 1.00 52.33 C ATOM 212 CD PRO A 14 18.151 2.347 -11.699 1.00 53.55 C ATOM 0 HA PRO A 14 19.379 -0.139 -9.987 1.00 62.24 H new ATOM 0 HB2 PRO A 14 21.298 1.349 -11.338 1.00 45.30 H new ATOM 0 HB3 PRO A 14 20.156 0.352 -12.218 1.00 45.30 H new ATOM 0 HG2 PRO A 14 20.070 3.317 -11.695 1.00 52.33 H new ATOM 0 HG3 PRO A 14 19.711 2.450 -13.175 1.00 52.33 H new ATOM 0 HD2 PRO A 14 17.733 3.339 -11.528 1.00 53.55 H new ATOM 0 HD3 PRO A 14 17.547 1.876 -12.475 1.00 53.55 H new ATOM 220 N ILE A 15 19.628 2.590 -8.478 1.00 34.43 N ATOM 221 CA ILE A 15 20.226 3.267 -7.334 1.00 53.42 C ATOM 222 C ILE A 15 19.576 2.820 -6.029 1.00 4.31 C ATOM 223 O ILE A 15 20.169 2.937 -4.956 1.00 51.41 O ATOM 224 CB ILE A 15 20.102 4.797 -7.459 1.00 15.44 C ATOM 225 CG1 ILE A 15 20.789 5.285 -8.736 1.00 75.40 C ATOM 226 CG2 ILE A 15 20.699 5.478 -6.236 1.00 44.45 C ATOM 227 CD1 ILE A 15 22.269 4.979 -8.780 1.00 63.31 C ATOM 0 H ILE A 15 18.747 2.994 -8.794 1.00 34.43 H new ATOM 0 HA ILE A 15 21.282 2.996 -7.322 1.00 53.42 H new ATOM 0 HB ILE A 15 19.045 5.057 -7.517 1.00 15.44 H new ATOM 0 HG12 ILE A 15 20.305 4.825 -9.598 1.00 75.40 H new ATOM 0 HG13 ILE A 15 20.646 6.362 -8.827 1.00 75.40 H new ATOM 0 HG21 ILE A 15 20.604 6.559 -6.339 1.00 44.45 H new ATOM 0 HG22 ILE A 15 20.168 5.151 -5.342 1.00 44.45 H new ATOM 0 HG23 ILE A 15 21.753 5.213 -6.150 1.00 44.45 H new ATOM 0 HD11 ILE A 15 22.690 5.353 -9.713 1.00 63.31 H new ATOM 0 HD12 ILE A 15 22.766 5.462 -7.938 1.00 63.31 H new ATOM 0 HD13 ILE A 15 22.420 3.901 -8.721 1.00 63.31 H new ATOM 239 N VAL A 16 18.355 2.306 -6.128 1.00 32.42 N ATOM 240 CA VAL A 16 17.625 1.838 -4.955 1.00 62.55 C ATOM 241 C VAL A 16 17.852 0.348 -4.726 1.00 23.35 C ATOM 242 O VAL A 16 17.806 -0.131 -3.592 1.00 72.43 O ATOM 243 CB VAL A 16 16.114 2.100 -5.093 1.00 73.14 C ATOM 244 CG1 VAL A 16 15.829 3.594 -5.099 1.00 3.23 C ATOM 245 CG2 VAL A 16 15.572 1.441 -6.353 1.00 12.21 C ATOM 0 H VAL A 16 17.850 2.203 -7.008 1.00 32.42 H new ATOM 0 HA VAL A 16 18.007 2.397 -4.101 1.00 62.55 H new ATOM 0 HB VAL A 16 15.607 1.661 -4.234 1.00 73.14 H new ATOM 0 HG11 VAL A 16 14.756 3.759 -5.197 1.00 3.23 H new ATOM 0 HG12 VAL A 16 16.180 4.035 -4.166 1.00 3.23 H new ATOM 0 HG13 VAL A 16 16.346 4.060 -5.938 1.00 3.23 H new ATOM 0 HG21 VAL A 16 14.503 1.636 -6.435 1.00 12.21 H new ATOM 0 HG22 VAL A 16 16.083 1.848 -7.225 1.00 12.21 H new ATOM 0 HG23 VAL A 16 15.742 0.365 -6.303 1.00 12.21 H new ATOM 255 N LYS A 17 18.099 -0.382 -5.808 1.00 51.45 N ATOM 256 CA LYS A 17 18.336 -1.818 -5.727 1.00 33.04 C ATOM 257 C LYS A 17 19.685 -2.111 -5.078 1.00 14.05 C ATOM 258 O LYS A 17 19.883 -3.172 -4.485 1.00 41.11 O ATOM 259 CB LYS A 17 18.282 -2.445 -7.122 1.00 1.14 C ATOM 260 CG LYS A 17 19.249 -1.815 -8.109 1.00 52.52 C ATOM 261 CD LYS A 17 20.531 -2.622 -8.227 1.00 51.50 C ATOM 262 CE LYS A 17 20.445 -3.643 -9.351 1.00 3.11 C ATOM 263 NZ LYS A 17 20.039 -4.985 -8.851 1.00 22.45 N ATOM 0 H LYS A 17 18.140 -0.002 -6.753 1.00 51.45 H new ATOM 0 HA LYS A 17 17.552 -2.256 -5.109 1.00 33.04 H new ATOM 0 HB2 LYS A 17 18.500 -3.510 -7.041 1.00 1.14 H new ATOM 0 HB3 LYS A 17 17.268 -2.356 -7.512 1.00 1.14 H new ATOM 0 HG2 LYS A 17 18.774 -1.740 -9.087 1.00 52.52 H new ATOM 0 HG3 LYS A 17 19.485 -0.800 -7.790 1.00 52.52 H new ATOM 0 HD2 LYS A 17 21.370 -1.950 -8.408 1.00 51.50 H new ATOM 0 HD3 LYS A 17 20.729 -3.133 -7.285 1.00 51.50 H new ATOM 0 HE2 LYS A 17 19.728 -3.302 -10.098 1.00 3.11 H new ATOM 0 HE3 LYS A 17 21.412 -3.718 -9.848 1.00 3.11 H new ATOM 0 HZ1 LYS A 17 20.171 -5.690 -9.604 1.00 22.45 H new ATOM 0 HZ2 LYS A 17 20.624 -5.241 -8.030 1.00 22.45 H new ATOM 0 HZ3 LYS A 17 19.038 -4.962 -8.569 1.00 22.45 H new ATOM 277 N LYS A 18 20.609 -1.163 -5.192 1.00 21.55 N ATOM 278 CA LYS A 18 21.939 -1.318 -4.614 1.00 11.12 C ATOM 279 C LYS A 18 21.892 -1.176 -3.096 1.00 4.23 C ATOM 280 O LYS A 18 22.789 -1.641 -2.391 1.00 40.54 O ATOM 281 CB LYS A 18 22.898 -0.282 -5.204 1.00 54.55 C ATOM 282 CG LYS A 18 24.354 -0.529 -4.851 1.00 71.01 C ATOM 283 CD LYS A 18 25.280 0.392 -5.627 1.00 63.12 C ATOM 284 CE LYS A 18 26.611 0.575 -4.913 1.00 73.00 C ATOM 285 NZ LYS A 18 27.536 1.453 -5.681 1.00 43.11 N ATOM 0 H LYS A 18 20.461 -0.279 -5.679 1.00 21.55 H new ATOM 0 HA LYS A 18 22.299 -2.318 -4.857 1.00 11.12 H new ATOM 0 HB2 LYS A 18 22.792 -0.278 -6.289 1.00 54.55 H new ATOM 0 HB3 LYS A 18 22.611 0.709 -4.852 1.00 54.55 H new ATOM 0 HG2 LYS A 18 24.501 -0.377 -3.782 1.00 71.01 H new ATOM 0 HG3 LYS A 18 24.610 -1.567 -5.064 1.00 71.01 H new ATOM 0 HD2 LYS A 18 25.453 -0.018 -6.622 1.00 63.12 H new ATOM 0 HD3 LYS A 18 24.801 1.362 -5.761 1.00 63.12 H new ATOM 0 HE2 LYS A 18 26.438 1.005 -3.926 1.00 73.00 H new ATOM 0 HE3 LYS A 18 27.078 -0.398 -4.759 1.00 73.00 H new ATOM 0 HZ1 LYS A 18 28.431 1.553 -5.161 1.00 43.11 H new ATOM 0 HZ2 LYS A 18 27.722 1.031 -6.613 1.00 43.11 H new ATOM 0 HZ3 LYS A 18 27.102 2.390 -5.806 1.00 43.11 H new ATOM 299 N TYR A 19 20.842 -0.533 -2.598 1.00 50.34 N ATOM 300 CA TYR A 19 20.680 -0.329 -1.164 1.00 35.03 C ATOM 301 C TYR A 19 19.381 -0.957 -0.668 1.00 34.30 C ATOM 302 O TYR A 19 18.858 -0.584 0.383 1.00 45.13 O ATOM 303 CB TYR A 19 20.695 1.165 -0.834 1.00 72.45 C ATOM 304 CG TYR A 19 22.023 1.832 -1.113 1.00 15.44 C ATOM 305 CD1 TYR A 19 22.340 2.287 -2.387 1.00 1.24 C ATOM 306 CD2 TYR A 19 22.960 2.008 -0.102 1.00 73.21 C ATOM 307 CE1 TYR A 19 23.552 2.897 -2.646 1.00 2.32 C ATOM 308 CE2 TYR A 19 24.174 2.618 -0.352 1.00 15.13 C ATOM 309 CZ TYR A 19 24.465 3.061 -1.625 1.00 23.10 C ATOM 310 OH TYR A 19 25.674 3.668 -1.878 1.00 51.10 O ATOM 0 H TYR A 19 20.090 -0.144 -3.167 1.00 50.34 H new ATOM 0 HA TYR A 19 21.514 -0.814 -0.658 1.00 35.03 H new ATOM 0 HB2 TYR A 19 19.918 1.664 -1.413 1.00 72.45 H new ATOM 0 HB3 TYR A 19 20.444 1.299 0.218 1.00 72.45 H new ATOM 0 HD1 TYR A 19 21.627 2.162 -3.188 1.00 1.24 H new ATOM 0 HD2 TYR A 19 22.735 1.662 0.896 1.00 73.21 H new ATOM 0 HE1 TYR A 19 23.784 3.244 -3.642 1.00 2.32 H new ATOM 0 HE2 TYR A 19 24.891 2.747 0.445 1.00 15.13 H new ATOM 0 HH TYR A 19 26.200 3.706 -1.052 1.00 51.10 H new ATOM 320 N TYR A 20 18.865 -1.914 -1.432 1.00 11.12 N ATOM 321 CA TYR A 20 17.626 -2.594 -1.073 1.00 22.14 C ATOM 322 C TYR A 20 17.798 -3.395 0.215 1.00 53.52 C ATOM 323 O TYR A 20 16.842 -3.606 0.961 1.00 14.11 O ATOM 324 CB TYR A 20 17.181 -3.519 -2.206 1.00 72.52 C ATOM 325 CG TYR A 20 15.719 -3.376 -2.567 1.00 4.55 C ATOM 326 CD1 TYR A 20 14.751 -3.236 -1.580 1.00 20.22 C ATOM 327 CD2 TYR A 20 15.307 -3.380 -3.893 1.00 52.12 C ATOM 328 CE1 TYR A 20 13.415 -3.105 -1.904 1.00 75.11 C ATOM 329 CE2 TYR A 20 13.973 -3.248 -4.227 1.00 12.12 C ATOM 330 CZ TYR A 20 13.031 -3.111 -3.229 1.00 35.02 C ATOM 331 OH TYR A 20 11.701 -2.981 -3.557 1.00 55.30 O ATOM 0 H TYR A 20 19.286 -2.236 -2.304 1.00 11.12 H new ATOM 0 HA TYR A 20 16.860 -1.836 -0.909 1.00 22.14 H new ATOM 0 HB2 TYR A 20 17.786 -3.315 -3.089 1.00 72.52 H new ATOM 0 HB3 TYR A 20 17.376 -4.552 -1.918 1.00 72.52 H new ATOM 0 HD1 TYR A 20 15.049 -3.230 -0.542 1.00 20.22 H new ATOM 0 HD2 TYR A 20 16.042 -3.488 -4.677 1.00 52.12 H new ATOM 0 HE1 TYR A 20 12.675 -2.998 -1.125 1.00 75.11 H new ATOM 0 HE2 TYR A 20 13.670 -3.252 -5.263 1.00 12.12 H new ATOM 0 HH TYR A 20 11.601 -3.004 -4.532 1.00 55.30 H new ATOM 341 N LYS A 21 19.024 -3.838 0.469 1.00 3.52 N ATOM 342 CA LYS A 21 19.325 -4.613 1.666 1.00 21.35 C ATOM 343 C LYS A 21 19.288 -3.731 2.910 1.00 0.11 C ATOM 344 O LYS A 21 19.345 -4.227 4.035 1.00 11.30 O ATOM 345 CB LYS A 21 20.699 -5.275 1.539 1.00 61.15 C ATOM 346 CG LYS A 21 20.790 -6.273 0.397 1.00 35.11 C ATOM 347 CD LYS A 21 22.052 -7.113 0.490 1.00 63.14 C ATOM 348 CE LYS A 21 23.295 -6.284 0.206 1.00 44.13 C ATOM 349 NZ LYS A 21 24.537 -7.102 0.283 1.00 44.03 N ATOM 0 H LYS A 21 19.826 -3.673 -0.139 1.00 3.52 H new ATOM 0 HA LYS A 21 18.564 -5.386 1.767 1.00 21.35 H new ATOM 0 HB2 LYS A 21 21.454 -4.502 1.396 1.00 61.15 H new ATOM 0 HB3 LYS A 21 20.936 -5.783 2.474 1.00 61.15 H new ATOM 0 HG2 LYS A 21 19.916 -6.925 0.412 1.00 35.11 H new ATOM 0 HG3 LYS A 21 20.775 -5.741 -0.554 1.00 35.11 H new ATOM 0 HD2 LYS A 21 22.126 -7.552 1.485 1.00 63.14 H new ATOM 0 HD3 LYS A 21 21.994 -7.939 -0.219 1.00 63.14 H new ATOM 0 HE2 LYS A 21 23.215 -5.838 -0.785 1.00 44.13 H new ATOM 0 HE3 LYS A 21 23.356 -5.464 0.921 1.00 44.13 H new ATOM 0 HZ1 LYS A 21 25.362 -6.501 0.083 1.00 44.03 H new ATOM 0 HZ2 LYS A 21 24.627 -7.508 1.236 1.00 44.03 H new ATOM 0 HZ3 LYS A 21 24.491 -7.870 -0.417 1.00 44.03 H new ATOM 363 N GLN A 22 19.191 -2.422 2.699 1.00 30.30 N ATOM 364 CA GLN A 22 19.145 -1.472 3.804 1.00 24.10 C ATOM 365 C GLN A 22 17.754 -0.862 3.940 1.00 4.22 C ATOM 366 O GLN A 22 17.101 -1.008 4.973 1.00 14.34 O ATOM 367 CB GLN A 22 20.182 -0.367 3.597 1.00 43.31 C ATOM 368 CG GLN A 22 21.601 -0.887 3.428 1.00 13.21 C ATOM 369 CD GLN A 22 22.339 -1.007 4.747 1.00 71.34 C ATOM 370 OE1 GLN A 22 21.768 -1.421 5.756 1.00 74.43 O ATOM 371 NE2 GLN A 22 23.617 -0.645 4.745 1.00 35.13 N ATOM 0 H GLN A 22 19.143 -1.996 1.774 1.00 30.30 H new ATOM 0 HA GLN A 22 19.377 -2.010 4.723 1.00 24.10 H new ATOM 0 HB2 GLN A 22 19.910 0.215 2.716 1.00 43.31 H new ATOM 0 HB3 GLN A 22 20.152 0.312 4.449 1.00 43.31 H new ATOM 0 HG2 GLN A 22 21.571 -1.862 2.943 1.00 13.21 H new ATOM 0 HG3 GLN A 22 22.153 -0.219 2.767 1.00 13.21 H new ATOM 0 HE21 GLN A 22 24.050 -0.307 3.885 1.00 35.13 H new ATOM 0 HE22 GLN A 22 24.165 -0.705 5.603 1.00 35.13 H new ATOM 380 N ILE A 23 17.309 -0.178 2.892 1.00 74.02 N ATOM 381 CA ILE A 23 15.995 0.454 2.895 1.00 71.42 C ATOM 382 C ILE A 23 14.910 -0.537 3.304 1.00 11.54 C ATOM 383 O ILE A 23 14.280 -0.385 4.351 1.00 42.12 O ATOM 384 CB ILE A 23 15.647 1.036 1.512 1.00 2.12 C ATOM 385 CG1 ILE A 23 16.697 2.066 1.090 1.00 62.34 C ATOM 386 CG2 ILE A 23 14.261 1.664 1.535 1.00 24.41 C ATOM 387 CD1 ILE A 23 17.128 1.932 -0.354 1.00 60.42 C ATOM 0 H ILE A 23 17.838 -0.047 2.030 1.00 74.02 H new ATOM 0 HA ILE A 23 16.037 1.265 3.622 1.00 71.42 H new ATOM 0 HB ILE A 23 15.645 0.226 0.783 1.00 2.12 H new ATOM 0 HG12 ILE A 23 16.297 3.067 1.250 1.00 62.34 H new ATOM 0 HG13 ILE A 23 17.572 1.966 1.733 1.00 62.34 H new ATOM 0 HG21 ILE A 23 14.030 2.071 0.551 1.00 24.41 H new ATOM 0 HG22 ILE A 23 13.523 0.906 1.797 1.00 24.41 H new ATOM 0 HG23 ILE A 23 14.237 2.465 2.274 1.00 24.41 H new ATOM 0 HD11 ILE A 23 17.873 2.694 -0.583 1.00 60.42 H new ATOM 0 HD12 ILE A 23 17.558 0.943 -0.515 1.00 60.42 H new ATOM 0 HD13 ILE A 23 16.264 2.062 -1.005 1.00 60.42 H new ATOM 399 N MET A 24 14.698 -1.551 2.473 1.00 61.41 N ATOM 400 CA MET A 24 13.691 -2.569 2.750 1.00 11.24 C ATOM 401 C MET A 24 13.940 -3.225 4.105 1.00 72.03 C ATOM 402 O MET A 24 13.007 -3.691 4.759 1.00 42.13 O ATOM 403 CB MET A 24 13.690 -3.630 1.649 1.00 63.34 C ATOM 404 CG MET A 24 12.681 -4.743 1.878 1.00 72.43 C ATOM 405 SD MET A 24 12.548 -5.861 0.469 1.00 55.10 S ATOM 406 CE MET A 24 14.256 -6.361 0.271 1.00 71.13 C ATOM 0 H MET A 24 15.210 -1.690 1.602 1.00 61.41 H new ATOM 0 HA MET A 24 12.716 -2.082 2.775 1.00 11.24 H new ATOM 0 HB2 MET A 24 13.478 -3.150 0.694 1.00 63.34 H new ATOM 0 HB3 MET A 24 14.687 -4.064 1.574 1.00 63.34 H new ATOM 0 HG2 MET A 24 12.968 -5.312 2.762 1.00 72.43 H new ATOM 0 HG3 MET A 24 11.704 -4.306 2.083 1.00 72.43 H new ATOM 0 HE1 MET A 24 14.296 -7.411 -0.019 1.00 71.13 H new ATOM 0 HE2 MET A 24 14.726 -5.752 -0.502 1.00 71.13 H new ATOM 0 HE3 MET A 24 14.787 -6.224 1.213 1.00 71.13 H new ATOM 416 N GLN A 25 15.203 -3.258 4.518 1.00 15.13 N ATOM 417 CA GLN A 25 15.572 -3.858 5.794 1.00 25.35 C ATOM 418 C GLN A 25 15.190 -2.947 6.956 1.00 20.01 C ATOM 419 O GLN A 25 15.045 -3.400 8.092 1.00 53.42 O ATOM 420 CB GLN A 25 17.074 -4.147 5.830 1.00 2.21 C ATOM 421 CG GLN A 25 17.574 -4.604 7.191 1.00 32.21 C ATOM 422 CD GLN A 25 19.070 -4.849 7.212 1.00 52.43 C ATOM 423 OE1 GLN A 25 19.544 -5.906 6.795 1.00 54.13 O ATOM 424 NE2 GLN A 25 19.823 -3.869 7.698 1.00 22.33 N ATOM 0 H GLN A 25 15.987 -2.877 3.988 1.00 15.13 H new ATOM 0 HA GLN A 25 15.025 -4.795 5.897 1.00 25.35 H new ATOM 0 HB2 GLN A 25 17.306 -4.914 5.091 1.00 2.21 H new ATOM 0 HB3 GLN A 25 17.616 -3.248 5.537 1.00 2.21 H new ATOM 0 HG2 GLN A 25 17.323 -3.851 7.938 1.00 32.21 H new ATOM 0 HG3 GLN A 25 17.056 -5.520 7.475 1.00 32.21 H new ATOM 0 HE21 GLN A 25 19.388 -3.010 8.033 1.00 22.33 H new ATOM 0 HE22 GLN A 25 20.837 -3.976 7.736 1.00 22.33 H new ATOM 433 N PHE A 26 15.029 -1.661 6.664 1.00 13.32 N ATOM 434 CA PHE A 26 14.664 -0.685 7.685 1.00 44.01 C ATOM 435 C PHE A 26 13.149 -0.595 7.835 1.00 34.31 C ATOM 436 O PHE A 26 12.619 -0.675 8.944 1.00 55.13 O ATOM 437 CB PHE A 26 15.236 0.690 7.333 1.00 54.20 C ATOM 438 CG PHE A 26 16.726 0.779 7.494 1.00 2.43 C ATOM 439 CD1 PHE A 26 17.349 0.241 8.609 1.00 61.02 C ATOM 440 CD2 PHE A 26 17.505 1.401 6.531 1.00 34.12 C ATOM 441 CE1 PHE A 26 18.720 0.322 8.760 1.00 45.41 C ATOM 442 CE2 PHE A 26 18.877 1.485 6.677 1.00 54.03 C ATOM 443 CZ PHE A 26 19.485 0.944 7.792 1.00 3.02 C ATOM 0 H PHE A 26 15.145 -1.270 5.729 1.00 13.32 H new ATOM 0 HA PHE A 26 15.086 -1.014 8.635 1.00 44.01 H new ATOM 0 HB2 PHE A 26 14.975 0.930 6.302 1.00 54.20 H new ATOM 0 HB3 PHE A 26 14.765 1.443 7.965 1.00 54.20 H new ATOM 0 HD1 PHE A 26 16.756 -0.247 9.368 1.00 61.02 H new ATOM 0 HD2 PHE A 26 17.034 1.825 5.656 1.00 34.12 H new ATOM 0 HE1 PHE A 26 19.193 -0.101 9.634 1.00 45.41 H new ATOM 0 HE2 PHE A 26 19.472 1.973 5.920 1.00 54.03 H new ATOM 0 HZ PHE A 26 20.557 1.007 7.908 1.00 3.02 H new ATOM 453 N ILE A 27 12.458 -0.429 6.712 1.00 13.45 N ATOM 454 CA ILE A 27 11.004 -0.329 6.719 1.00 54.52 C ATOM 455 C ILE A 27 10.376 -1.493 7.476 1.00 34.44 C ATOM 456 O ILE A 27 9.295 -1.364 8.051 1.00 44.13 O ATOM 457 CB ILE A 27 10.435 -0.296 5.288 1.00 43.33 C ATOM 458 CG1 ILE A 27 10.700 -1.626 4.580 1.00 63.02 C ATOM 459 CG2 ILE A 27 11.042 0.858 4.503 1.00 1.02 C ATOM 460 CD1 ILE A 27 10.110 -1.699 3.189 1.00 15.41 C ATOM 0 H ILE A 27 12.881 -0.361 5.787 1.00 13.45 H new ATOM 0 HA ILE A 27 10.755 0.605 7.222 1.00 54.52 H new ATOM 0 HB ILE A 27 9.357 -0.144 5.345 1.00 43.33 H new ATOM 0 HG12 ILE A 27 11.776 -1.787 4.518 1.00 63.02 H new ATOM 0 HG13 ILE A 27 10.290 -2.437 5.182 1.00 63.02 H new ATOM 0 HG21 ILE A 27 10.630 0.868 3.494 1.00 1.02 H new ATOM 0 HG22 ILE A 27 10.808 1.799 5.000 1.00 1.02 H new ATOM 0 HG23 ILE A 27 12.124 0.734 4.452 1.00 1.02 H new ATOM 0 HD11 ILE A 27 10.337 -2.670 2.748 1.00 15.41 H new ATOM 0 HD12 ILE A 27 9.029 -1.570 3.245 1.00 15.41 H new ATOM 0 HD13 ILE A 27 10.538 -0.910 2.570 1.00 15.41 H new ATOM 472 N GLY A 28 11.062 -2.632 7.475 1.00 70.31 N ATOM 473 CA GLY A 28 10.557 -3.804 8.167 1.00 50.33 C ATOM 474 C GLY A 28 10.344 -3.556 9.647 1.00 43.00 C ATOM 475 O GLY A 28 9.620 -4.298 10.309 1.00 73.44 O ATOM 0 H GLY A 28 11.959 -2.764 7.007 1.00 70.31 H new ATOM 0 HA2 GLY A 28 9.615 -4.112 7.714 1.00 50.33 H new ATOM 0 HA3 GLY A 28 11.258 -4.629 8.037 1.00 50.33 H new ATOM 479 N GLU A 29 10.979 -2.510 10.168 1.00 71.33 N ATOM 480 CA GLU A 29 10.857 -2.169 11.580 1.00 33.32 C ATOM 481 C GLU A 29 9.769 -1.121 11.795 1.00 75.23 C ATOM 482 O GLU A 29 8.719 -1.409 12.368 1.00 54.13 O ATOM 483 CB GLU A 29 12.192 -1.652 12.120 1.00 33.22 C ATOM 484 CG GLU A 29 13.390 -2.469 11.666 1.00 35.40 C ATOM 485 CD GLU A 29 13.403 -3.865 12.260 1.00 51.42 C ATOM 486 OE1 GLU A 29 12.662 -4.100 13.237 1.00 11.34 O ATOM 487 OE2 GLU A 29 14.154 -4.721 11.748 1.00 53.22 O ATOM 0 H GLU A 29 11.582 -1.885 9.633 1.00 71.33 H new ATOM 0 HA GLU A 29 10.579 -3.073 12.123 1.00 33.32 H new ATOM 0 HB2 GLU A 29 12.327 -0.618 11.802 1.00 33.22 H new ATOM 0 HB3 GLU A 29 12.157 -1.649 13.209 1.00 33.22 H new ATOM 0 HG2 GLU A 29 13.385 -2.541 10.578 1.00 35.40 H new ATOM 0 HG3 GLU A 29 14.306 -1.950 11.947 1.00 35.40 H new ATOM 494 N GLY A 30 10.029 0.097 11.330 1.00 13.31 N ATOM 495 CA GLY A 30 9.063 1.170 11.481 1.00 44.40 C ATOM 496 C GLY A 30 9.677 2.538 11.257 1.00 3.12 C ATOM 497 O GLY A 30 9.316 3.505 11.928 1.00 25.14 O ATOM 0 H GLY A 30 10.891 0.360 10.852 1.00 13.31 H new ATOM 0 HA2 GLY A 30 8.246 1.022 10.775 1.00 44.40 H new ATOM 0 HA3 GLY A 30 8.631 1.128 12.481 1.00 44.40 H new ATOM 501 N TRP A 31 10.608 2.620 10.313 1.00 20.44 N ATOM 502 CA TRP A 31 11.275 3.879 10.005 1.00 52.54 C ATOM 503 C TRP A 31 10.261 4.953 9.626 1.00 10.50 C ATOM 504 O TRP A 31 9.056 4.705 9.613 1.00 12.12 O ATOM 505 CB TRP A 31 12.278 3.684 8.867 1.00 71.35 C ATOM 506 CG TRP A 31 13.645 3.292 9.340 1.00 12.13 C ATOM 507 CD1 TRP A 31 13.949 2.332 10.263 1.00 14.20 C ATOM 508 CD2 TRP A 31 14.892 3.853 8.916 1.00 60.41 C ATOM 509 NE1 TRP A 31 15.310 2.262 10.438 1.00 52.32 N ATOM 510 CE2 TRP A 31 15.911 3.184 9.622 1.00 0.03 C ATOM 511 CE3 TRP A 31 15.247 4.852 8.007 1.00 45.53 C ATOM 512 CZ2 TRP A 31 17.259 3.486 9.447 1.00 70.40 C ATOM 513 CZ3 TRP A 31 16.586 5.151 7.834 1.00 33.21 C ATOM 514 CH2 TRP A 31 17.578 4.469 8.551 1.00 63.04 C ATOM 0 H TRP A 31 10.918 1.829 9.748 1.00 20.44 H new ATOM 0 HA TRP A 31 11.808 4.207 10.897 1.00 52.54 H new ATOM 0 HB2 TRP A 31 11.903 2.918 8.189 1.00 71.35 H new ATOM 0 HB3 TRP A 31 12.351 4.609 8.294 1.00 71.35 H new ATOM 0 HD1 TRP A 31 13.226 1.718 10.779 1.00 14.20 H new ATOM 0 HE1 TRP A 31 15.794 1.627 11.072 1.00 52.32 H new ATOM 0 HE3 TRP A 31 14.489 5.382 7.449 1.00 45.53 H new ATOM 0 HZ2 TRP A 31 18.026 2.963 9.999 1.00 70.40 H new ATOM 0 HZ3 TRP A 31 16.872 5.923 7.135 1.00 33.21 H new ATOM 0 HH2 TRP A 31 18.615 4.725 8.393 1.00 63.04 H new ATOM 525 N ALA A 32 10.757 6.147 9.318 1.00 1.31 N ATOM 526 CA ALA A 32 9.894 7.258 8.937 1.00 13.20 C ATOM 527 C ALA A 32 9.610 7.244 7.439 1.00 45.43 C ATOM 528 O ALA A 32 9.921 6.274 6.748 1.00 64.41 O ATOM 529 CB ALA A 32 10.525 8.581 9.345 1.00 40.24 C ATOM 0 H ALA A 32 11.752 6.369 9.325 1.00 1.31 H new ATOM 0 HA ALA A 32 8.945 7.145 9.461 1.00 13.20 H new ATOM 0 HB1 ALA A 32 9.869 9.402 9.054 1.00 40.24 H new ATOM 0 HB2 ALA A 32 10.670 8.597 10.425 1.00 40.24 H new ATOM 0 HB3 ALA A 32 11.489 8.693 8.848 1.00 40.24 H new ATOM 535 N ILE A 33 9.019 8.326 6.943 1.00 33.13 N ATOM 536 CA ILE A 33 8.694 8.437 5.527 1.00 43.24 C ATOM 537 C ILE A 33 9.711 9.309 4.797 1.00 73.23 C ATOM 538 O ILE A 33 9.862 9.216 3.579 1.00 0.24 O ATOM 539 CB ILE A 33 7.286 9.024 5.316 1.00 41.40 C ATOM 540 CG1 ILE A 33 6.876 8.908 3.847 1.00 52.05 C ATOM 541 CG2 ILE A 33 7.244 10.476 5.770 1.00 62.11 C ATOM 542 CD1 ILE A 33 6.792 7.480 3.354 1.00 43.32 C ATOM 0 H ILE A 33 8.756 9.138 7.501 1.00 33.13 H new ATOM 0 HA ILE A 33 8.722 7.428 5.117 1.00 43.24 H new ATOM 0 HB ILE A 33 6.577 8.455 5.917 1.00 41.40 H new ATOM 0 HG12 ILE A 33 5.908 9.389 3.709 1.00 52.05 H new ATOM 0 HG13 ILE A 33 7.593 9.454 3.234 1.00 52.05 H new ATOM 0 HG21 ILE A 33 6.242 10.877 5.615 1.00 62.11 H new ATOM 0 HG22 ILE A 33 7.498 10.534 6.828 1.00 62.11 H new ATOM 0 HG23 ILE A 33 7.962 11.059 5.193 1.00 62.11 H new ATOM 0 HD11 ILE A 33 6.496 7.474 2.305 1.00 43.32 H new ATOM 0 HD12 ILE A 33 7.765 7.001 3.459 1.00 43.32 H new ATOM 0 HD13 ILE A 33 6.054 6.935 3.942 1.00 43.32 H new ATOM 554 N ASN A 34 10.406 10.154 5.550 1.00 4.21 N ATOM 555 CA ASN A 34 11.410 11.042 4.975 1.00 4.10 C ATOM 556 C ASN A 34 12.804 10.690 5.485 1.00 24.13 C ATOM 557 O ASN A 34 13.719 11.513 5.445 1.00 10.20 O ATOM 558 CB ASN A 34 11.085 12.499 5.311 1.00 61.03 C ATOM 559 CG ASN A 34 9.873 13.010 4.555 1.00 24.33 C ATOM 560 OD1 ASN A 34 9.867 13.050 3.325 1.00 53.11 O ATOM 561 ND2 ASN A 34 8.840 13.403 5.291 1.00 3.12 N ATOM 0 H ASN A 34 10.293 10.243 6.560 1.00 4.21 H new ATOM 0 HA ASN A 34 11.395 10.913 3.893 1.00 4.10 H new ATOM 0 HB2 ASN A 34 10.907 12.591 6.382 1.00 61.03 H new ATOM 0 HB3 ASN A 34 11.947 13.124 5.076 1.00 61.03 H new ATOM 0 HD21 ASN A 34 7.997 13.756 4.839 1.00 3.12 H new ATOM 0 HD22 ASN A 34 8.890 13.352 6.308 1.00 3.12 H new ATOM 568 N LYS A 35 12.960 9.461 5.965 1.00 73.41 N ATOM 569 CA LYS A 35 14.242 8.997 6.482 1.00 72.32 C ATOM 570 C LYS A 35 15.041 8.285 5.395 1.00 43.20 C ATOM 571 O LYS A 35 16.163 8.682 5.077 1.00 72.44 O ATOM 572 CB LYS A 35 14.026 8.056 7.670 1.00 40.15 C ATOM 573 CG LYS A 35 13.844 8.779 8.993 1.00 55.23 C ATOM 574 CD LYS A 35 15.174 9.009 9.691 1.00 75.41 C ATOM 575 CE LYS A 35 15.757 10.370 9.345 1.00 61.01 C ATOM 576 NZ LYS A 35 16.399 11.014 10.524 1.00 10.22 N ATOM 0 H LYS A 35 12.213 8.767 6.007 1.00 73.41 H new ATOM 0 HA LYS A 35 14.808 9.867 6.814 1.00 72.32 H new ATOM 0 HB2 LYS A 35 13.148 7.439 7.479 1.00 40.15 H new ATOM 0 HB3 LYS A 35 14.879 7.382 7.748 1.00 40.15 H new ATOM 0 HG2 LYS A 35 13.352 9.736 8.821 1.00 55.23 H new ATOM 0 HG3 LYS A 35 13.189 8.196 9.640 1.00 55.23 H new ATOM 0 HD2 LYS A 35 15.038 8.934 10.770 1.00 75.41 H new ATOM 0 HD3 LYS A 35 15.877 8.227 9.404 1.00 75.41 H new ATOM 0 HE2 LYS A 35 16.491 10.258 8.547 1.00 61.01 H new ATOM 0 HE3 LYS A 35 14.967 11.017 8.963 1.00 61.01 H new ATOM 0 HZ1 LYS A 35 16.784 11.940 10.247 1.00 10.22 H new ATOM 0 HZ2 LYS A 35 15.693 11.144 11.276 1.00 10.22 H new ATOM 0 HZ3 LYS A 35 17.169 10.409 10.873 1.00 10.22 H new ATOM 590 N ILE A 36 14.457 7.235 4.829 1.00 71.31 N ATOM 591 CA ILE A 36 15.115 6.471 3.776 1.00 35.42 C ATOM 592 C ILE A 36 15.636 7.388 2.675 1.00 31.31 C ATOM 593 O ILE A 36 16.651 7.098 2.041 1.00 74.55 O ATOM 594 CB ILE A 36 14.162 5.432 3.155 1.00 33.03 C ATOM 595 CG1 ILE A 36 12.793 6.061 2.885 1.00 63.34 C ATOM 596 CG2 ILE A 36 14.024 4.225 4.071 1.00 3.14 C ATOM 597 CD1 ILE A 36 11.865 5.169 2.089 1.00 4.24 C ATOM 0 H ILE A 36 13.530 6.894 5.082 1.00 71.31 H new ATOM 0 HA ILE A 36 15.953 5.952 4.240 1.00 35.42 H new ATOM 0 HB ILE A 36 14.582 5.098 2.206 1.00 33.03 H new ATOM 0 HG12 ILE A 36 12.321 6.306 3.836 1.00 63.34 H new ATOM 0 HG13 ILE A 36 12.933 6.999 2.347 1.00 63.34 H new ATOM 0 HG21 ILE A 36 13.348 3.500 3.618 1.00 3.14 H new ATOM 0 HG22 ILE A 36 15.002 3.766 4.218 1.00 3.14 H new ATOM 0 HG23 ILE A 36 13.624 4.543 5.034 1.00 3.14 H new ATOM 0 HD11 ILE A 36 10.914 5.679 1.935 1.00 4.24 H new ATOM 0 HD12 ILE A 36 12.317 4.944 1.123 1.00 4.24 H new ATOM 0 HD13 ILE A 36 11.695 4.241 2.635 1.00 4.24 H new ATOM 609 N ILE A 37 14.937 8.496 2.455 1.00 35.21 N ATOM 610 CA ILE A 37 15.331 9.457 1.433 1.00 53.02 C ATOM 611 C ILE A 37 16.686 10.078 1.755 1.00 33.03 C ATOM 612 O ILE A 37 17.650 9.912 1.008 1.00 31.40 O ATOM 613 CB ILE A 37 14.287 10.579 1.283 1.00 51.50 C ATOM 614 CG1 ILE A 37 12.922 9.991 0.920 1.00 50.25 C ATOM 615 CG2 ILE A 37 14.735 11.582 0.230 1.00 12.32 C ATOM 616 CD1 ILE A 37 11.777 10.964 1.100 1.00 25.40 C ATOM 0 H ILE A 37 14.095 8.750 2.971 1.00 35.21 H new ATOM 0 HA ILE A 37 15.400 8.908 0.494 1.00 53.02 H new ATOM 0 HB ILE A 37 14.195 11.099 2.236 1.00 51.50 H new ATOM 0 HG12 ILE A 37 12.944 9.656 -0.117 1.00 50.25 H new ATOM 0 HG13 ILE A 37 12.740 9.110 1.536 1.00 50.25 H new ATOM 0 HG21 ILE A 37 13.987 12.369 0.135 1.00 12.32 H new ATOM 0 HG22 ILE A 37 15.687 12.021 0.527 1.00 12.32 H new ATOM 0 HG23 ILE A 37 14.852 11.076 -0.728 1.00 12.32 H new ATOM 0 HD11 ILE A 37 10.841 10.479 0.824 1.00 25.40 H new ATOM 0 HD12 ILE A 37 11.729 11.280 2.142 1.00 25.40 H new ATOM 0 HD13 ILE A 37 11.936 11.835 0.464 1.00 25.40 H new ATOM 628 N ASP A 38 16.752 10.792 2.873 1.00 13.42 N ATOM 629 CA ASP A 38 17.990 11.436 3.297 1.00 15.32 C ATOM 630 C ASP A 38 19.084 10.402 3.540 1.00 4.13 C ATOM 631 O ASP A 38 20.271 10.692 3.386 1.00 13.22 O ATOM 632 CB ASP A 38 17.754 12.256 4.567 1.00 42.12 C ATOM 633 CG ASP A 38 17.795 11.405 5.821 1.00 12.50 C ATOM 634 OD1 ASP A 38 18.909 11.062 6.269 1.00 33.43 O ATOM 635 OD2 ASP A 38 16.713 11.084 6.355 1.00 53.41 O ATOM 0 H ASP A 38 15.963 10.940 3.502 1.00 13.42 H new ATOM 0 HA ASP A 38 18.316 12.103 2.499 1.00 15.32 H new ATOM 0 HB2 ASP A 38 18.510 13.038 4.637 1.00 42.12 H new ATOM 0 HB3 ASP A 38 16.786 12.753 4.500 1.00 42.12 H new ATOM 640 N TRP A 39 18.678 9.197 3.922 1.00 71.35 N ATOM 641 CA TRP A 39 19.625 8.120 4.187 1.00 31.41 C ATOM 642 C TRP A 39 20.476 7.827 2.956 1.00 1.34 C ATOM 643 O TRP A 39 21.705 7.831 3.026 1.00 45.20 O ATOM 644 CB TRP A 39 18.882 6.855 4.621 1.00 72.03 C ATOM 645 CG TRP A 39 19.774 5.829 5.252 1.00 54.00 C ATOM 646 CD1 TRP A 39 20.151 5.766 6.563 1.00 41.50 C ATOM 647 CD2 TRP A 39 20.401 4.720 4.598 1.00 12.25 C ATOM 648 NE1 TRP A 39 20.975 4.685 6.764 1.00 42.52 N ATOM 649 CE2 TRP A 39 21.143 4.027 5.575 1.00 62.05 C ATOM 650 CE3 TRP A 39 20.406 4.244 3.285 1.00 51.23 C ATOM 651 CZ2 TRP A 39 21.882 2.886 5.275 1.00 24.45 C ATOM 652 CZ3 TRP A 39 21.140 3.111 2.989 1.00 3.54 C ATOM 653 CH2 TRP A 39 21.870 2.442 3.981 1.00 34.10 C ATOM 0 H TRP A 39 17.700 8.941 4.055 1.00 71.35 H new ATOM 0 HA TRP A 39 20.285 8.441 4.993 1.00 31.41 H new ATOM 0 HB2 TRP A 39 18.097 7.127 5.327 1.00 72.03 H new ATOM 0 HB3 TRP A 39 18.391 6.415 3.753 1.00 72.03 H new ATOM 0 HD1 TRP A 39 19.846 6.463 7.329 1.00 41.50 H new ATOM 0 HE1 TRP A 39 21.394 4.416 7.654 1.00 42.52 H new ATOM 0 HE3 TRP A 39 19.846 4.753 2.514 1.00 51.23 H new ATOM 0 HZ2 TRP A 39 22.445 2.369 6.038 1.00 24.45 H new ATOM 0 HZ3 TRP A 39 21.151 2.735 1.977 1.00 3.54 H new ATOM 0 HH2 TRP A 39 22.434 1.559 3.719 1.00 34.10 H new ATOM 664 N ILE A 40 19.815 7.575 1.832 1.00 63.33 N ATOM 665 CA ILE A 40 20.513 7.282 0.586 1.00 72.12 C ATOM 666 C ILE A 40 21.235 8.516 0.057 1.00 50.42 C ATOM 667 O ILE A 40 22.357 8.427 -0.441 1.00 44.33 O ATOM 668 CB ILE A 40 19.544 6.766 -0.494 1.00 74.21 C ATOM 669 CG1 ILE A 40 18.847 5.489 -0.018 1.00 5.33 C ATOM 670 CG2 ILE A 40 20.288 6.515 -1.797 1.00 54.03 C ATOM 671 CD1 ILE A 40 17.481 5.281 -0.633 1.00 23.45 C ATOM 0 H ILE A 40 18.798 7.568 1.758 1.00 63.33 H new ATOM 0 HA ILE A 40 21.243 6.504 0.809 1.00 72.12 H new ATOM 0 HB ILE A 40 18.784 7.527 -0.672 1.00 74.21 H new ATOM 0 HG12 ILE A 40 19.477 4.631 -0.254 1.00 5.33 H new ATOM 0 HG13 ILE A 40 18.747 5.522 1.067 1.00 5.33 H new ATOM 0 HG21 ILE A 40 19.590 6.151 -2.550 1.00 54.03 H new ATOM 0 HG22 ILE A 40 20.742 7.444 -2.142 1.00 54.03 H new ATOM 0 HG23 ILE A 40 21.067 5.770 -1.634 1.00 54.03 H new ATOM 0 HD11 ILE A 40 17.046 4.357 -0.250 1.00 23.45 H new ATOM 0 HD12 ILE A 40 16.835 6.120 -0.376 1.00 23.45 H new ATOM 0 HD13 ILE A 40 17.576 5.215 -1.717 1.00 23.45 H new ATOM 683 N LYS A 41 20.584 9.669 0.170 1.00 44.41 N ATOM 684 CA LYS A 41 21.164 10.924 -0.294 1.00 3.34 C ATOM 685 C LYS A 41 22.561 11.124 0.285 1.00 44.53 C ATOM 686 O LYS A 41 23.555 11.099 -0.442 1.00 21.12 O ATOM 687 CB LYS A 41 20.266 12.100 0.097 1.00 51.11 C ATOM 688 CG LYS A 41 19.665 12.828 -1.093 1.00 42.11 C ATOM 689 CD LYS A 41 19.545 14.320 -0.831 1.00 40.15 C ATOM 690 CE LYS A 41 18.424 14.625 0.150 1.00 1.33 C ATOM 691 NZ LYS A 41 18.131 16.084 0.221 1.00 31.55 N ATOM 0 H LYS A 41 19.654 9.760 0.579 1.00 44.41 H new ATOM 0 HA LYS A 41 21.242 10.880 -1.380 1.00 3.34 H new ATOM 0 HB2 LYS A 41 19.460 11.735 0.734 1.00 51.11 H new ATOM 0 HB3 LYS A 41 20.846 12.807 0.690 1.00 51.11 H new ATOM 0 HG2 LYS A 41 20.285 12.661 -1.974 1.00 42.11 H new ATOM 0 HG3 LYS A 41 18.680 12.416 -1.313 1.00 42.11 H new ATOM 0 HD2 LYS A 41 20.488 14.698 -0.436 1.00 40.15 H new ATOM 0 HD3 LYS A 41 19.360 14.842 -1.770 1.00 40.15 H new ATOM 0 HE2 LYS A 41 17.524 14.088 -0.149 1.00 1.33 H new ATOM 0 HE3 LYS A 41 18.699 14.261 1.140 1.00 1.33 H new ATOM 0 HZ1 LYS A 41 17.361 16.251 0.900 1.00 31.55 H new ATOM 0 HZ2 LYS A 41 18.983 16.594 0.530 1.00 31.55 H new ATOM 0 HZ3 LYS A 41 17.844 16.427 -0.718 1.00 31.55 H new ATOM 705 N LYS A 42 22.631 11.322 1.597 1.00 51.32 N ATOM 706 CA LYS A 42 23.906 11.524 2.274 1.00 23.01 C ATOM 707 C LYS A 42 24.855 10.360 2.006 1.00 50.14 C ATOM 708 O LYS A 42 26.075 10.526 2.014 1.00 2.12 O ATOM 709 CB LYS A 42 23.688 11.681 3.781 1.00 71.43 C ATOM 710 CG LYS A 42 23.339 10.380 4.483 1.00 22.12 C ATOM 711 CD LYS A 42 24.573 9.714 5.068 1.00 23.12 C ATOM 712 CE LYS A 42 24.829 10.170 6.497 1.00 75.24 C ATOM 713 NZ LYS A 42 26.103 9.620 7.035 1.00 22.41 N ATOM 0 H LYS A 42 21.818 11.347 2.213 1.00 51.32 H new ATOM 0 HA LYS A 42 24.357 12.435 1.881 1.00 23.01 H new ATOM 0 HB2 LYS A 42 24.591 12.095 4.229 1.00 71.43 H new ATOM 0 HB3 LYS A 42 22.888 12.402 3.951 1.00 71.43 H new ATOM 0 HG2 LYS A 42 22.619 10.576 5.278 1.00 22.12 H new ATOM 0 HG3 LYS A 42 22.859 9.702 3.777 1.00 22.12 H new ATOM 0 HD2 LYS A 42 24.448 8.631 5.047 1.00 23.12 H new ATOM 0 HD3 LYS A 42 25.440 9.946 4.450 1.00 23.12 H new ATOM 0 HE2 LYS A 42 24.861 11.259 6.530 1.00 75.24 H new ATOM 0 HE3 LYS A 42 24.001 9.856 7.132 1.00 75.24 H new ATOM 0 HZ1 LYS A 42 26.241 9.954 8.010 1.00 22.41 H new ATOM 0 HZ2 LYS A 42 26.063 8.581 7.027 1.00 22.41 H new ATOM 0 HZ3 LYS A 42 26.896 9.941 6.444 1.00 22.41 H new ATOM 727 N HIS A 43 24.287 9.183 1.766 1.00 72.50 N ATOM 728 CA HIS A 43 25.083 7.991 1.493 1.00 53.25 C ATOM 729 C HIS A 43 25.823 8.125 0.165 1.00 2.34 C ATOM 730 O HIS A 43 27.049 8.239 0.137 1.00 61.25 O ATOM 731 CB HIS A 43 24.190 6.750 1.469 1.00 40.14 C ATOM 732 CG HIS A 43 24.313 5.900 2.696 1.00 50.14 C ATOM 733 ND1 HIS A 43 24.878 4.642 2.686 1.00 0.33 N ATOM 734 CD2 HIS A 43 23.941 6.134 3.976 1.00 43.51 C ATOM 735 CE1 HIS A 43 24.847 4.139 3.907 1.00 10.13 C ATOM 736 NE2 HIS A 43 24.284 5.025 4.709 1.00 72.00 N ATOM 0 H HIS A 43 23.279 9.029 1.755 1.00 72.50 H new ATOM 0 HA HIS A 43 25.819 7.885 2.290 1.00 53.25 H new ATOM 0 HB2 HIS A 43 23.152 7.062 1.356 1.00 40.14 H new ATOM 0 HB3 HIS A 43 24.440 6.149 0.594 1.00 40.14 H new ATOM 0 HD2 HIS A 43 23.463 7.027 4.351 1.00 43.51 H new ATOM 0 HE1 HIS A 43 25.219 3.168 4.200 1.00 10.13 H new ATOM 0 HE2 HIS A 43 24.129 4.905 5.710 1.00 72.00 H new ATOM 744 N ILE A 44 25.072 8.111 -0.930 1.00 75.21 N ATOM 745 CA ILE A 44 25.657 8.231 -2.259 1.00 41.15 C ATOM 746 C ILE A 44 26.530 9.477 -2.365 1.00 53.21 C ATOM 747 O ILE A 44 26.241 10.504 -1.750 1.00 43.13 O ATOM 748 CB ILE A 44 24.571 8.285 -3.350 1.00 62.43 C ATOM 749 CG1 ILE A 44 23.751 9.570 -3.222 1.00 22.04 C ATOM 750 CG2 ILE A 44 23.669 7.063 -3.260 1.00 11.02 C ATOM 751 CD1 ILE A 44 22.679 9.711 -4.279 1.00 33.10 C ATOM 0 H ILE A 44 24.056 8.018 -0.923 1.00 75.21 H new ATOM 0 HA ILE A 44 26.272 7.345 -2.414 1.00 41.15 H new ATOM 0 HB ILE A 44 25.057 8.283 -4.326 1.00 62.43 H new ATOM 0 HG12 ILE A 44 23.284 9.597 -2.237 1.00 22.04 H new ATOM 0 HG13 ILE A 44 24.422 10.427 -3.280 1.00 22.04 H new ATOM 0 HG21 ILE A 44 22.907 7.115 -4.037 1.00 11.02 H new ATOM 0 HG22 ILE A 44 24.265 6.160 -3.396 1.00 11.02 H new ATOM 0 HG23 ILE A 44 23.189 7.037 -2.282 1.00 11.02 H new ATOM 0 HD11 ILE A 44 22.138 10.645 -4.126 1.00 33.10 H new ATOM 0 HD12 ILE A 44 23.140 9.716 -5.267 1.00 33.10 H new ATOM 0 HD13 ILE A 44 21.985 8.874 -4.207 1.00 33.10 H new TER 763 ILE A 44