USER MOD reduce.3.24.130724 H: found=0, std=0, add=377, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 377 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 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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= -0.722 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= -0.47 K(o=-0.47,f=-4!) USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 25 GLN : amide:sc= -0.22 X(o=-0.22,f=-0.22) USER MOD Single : A 34 ASN : amide:sc= -2.51! C(o=-2.5!,f=-6.3!) 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+ 159:sc= -0.0348 (180deg=-0.33) USER MOD Single : A 43 HIS : no HD1:sc= -0.34 X(o=-0.34,f=-0.01) USER MOD ----------------------------------------------------------------- ATOM 37 N ILE A 4 9.286 1.060 -1.664 1.00 14.24 N ATOM 38 CA ILE A 4 10.635 1.201 -2.196 1.00 40.13 C ATOM 39 C ILE A 4 10.658 2.148 -3.391 1.00 41.23 C ATOM 40 O ILE A 4 11.656 2.822 -3.643 1.00 4.43 O ATOM 41 CB ILE A 4 11.217 -0.160 -2.623 1.00 10.43 C ATOM 42 CG1 ILE A 4 11.036 -1.189 -1.505 1.00 41.11 C ATOM 43 CG2 ILE A 4 12.688 -0.016 -2.985 1.00 75.45 C ATOM 44 CD1 ILE A 4 11.712 -0.799 -0.209 1.00 62.14 C ATOM 0 HA ILE A 4 11.248 1.614 -1.395 1.00 40.13 H new ATOM 0 HB ILE A 4 10.679 -0.510 -3.504 1.00 10.43 H new ATOM 0 HG12 ILE A 4 9.971 -1.330 -1.321 1.00 41.11 H new ATOM 0 HG13 ILE A 4 11.432 -2.148 -1.838 1.00 41.11 H new ATOM 0 HG21 ILE A 4 13.086 -0.986 -3.285 1.00 75.45 H new ATOM 0 HG22 ILE A 4 12.792 0.689 -3.809 1.00 75.45 H new ATOM 0 HG23 ILE A 4 13.241 0.351 -2.121 1.00 75.45 H new ATOM 0 HD11 ILE A 4 11.542 -1.574 0.538 1.00 62.14 H new ATOM 0 HD12 ILE A 4 12.783 -0.686 -0.377 1.00 62.14 H new ATOM 0 HD13 ILE A 4 11.299 0.145 0.147 1.00 62.14 H new ATOM 56 N ALA A 5 9.550 2.195 -4.124 1.00 22.31 N ATOM 57 CA ALA A 5 9.442 3.062 -5.290 1.00 54.13 C ATOM 58 C ALA A 5 9.727 4.514 -4.923 1.00 11.41 C ATOM 59 O ALA A 5 10.128 5.313 -5.770 1.00 20.21 O ATOM 60 CB ALA A 5 8.060 2.935 -5.915 1.00 43.44 C ATOM 0 H ALA A 5 8.715 1.642 -3.930 1.00 22.31 H new ATOM 0 HA ALA A 5 10.189 2.746 -6.018 1.00 54.13 H new ATOM 0 HB1 ALA A 5 7.993 3.588 -6.785 1.00 43.44 H new ATOM 0 HB2 ALA A 5 7.893 1.903 -6.222 1.00 43.44 H new ATOM 0 HB3 ALA A 5 7.303 3.223 -5.186 1.00 43.44 H new ATOM 66 N LYS A 6 9.517 4.851 -3.655 1.00 12.21 N ATOM 67 CA LYS A 6 9.752 6.208 -3.174 1.00 73.41 C ATOM 68 C LYS A 6 11.196 6.630 -3.421 1.00 64.20 C ATOM 69 O LYS A 6 11.462 7.761 -3.830 1.00 61.23 O ATOM 70 CB LYS A 6 9.429 6.305 -1.681 1.00 71.53 C ATOM 71 CG LYS A 6 7.987 6.685 -1.394 1.00 74.33 C ATOM 72 CD LYS A 6 7.017 5.657 -1.954 1.00 41.43 C ATOM 73 CE LYS A 6 5.574 6.030 -1.652 1.00 52.44 C ATOM 74 NZ LYS A 6 5.209 5.738 -0.239 1.00 24.35 N ATOM 0 H LYS A 6 9.184 4.203 -2.941 1.00 12.21 H new ATOM 0 HA LYS A 6 9.096 6.881 -3.726 1.00 73.41 H new ATOM 0 HB2 LYS A 6 9.644 5.347 -1.208 1.00 71.53 H new ATOM 0 HB3 LYS A 6 10.088 7.042 -1.222 1.00 71.53 H new ATOM 0 HG2 LYS A 6 7.841 6.776 -0.318 1.00 74.33 H new ATOM 0 HG3 LYS A 6 7.774 7.662 -1.828 1.00 74.33 H new ATOM 0 HD2 LYS A 6 7.155 5.575 -3.032 1.00 41.43 H new ATOM 0 HD3 LYS A 6 7.237 4.678 -1.529 1.00 41.43 H new ATOM 0 HE2 LYS A 6 5.423 7.090 -1.854 1.00 52.44 H new ATOM 0 HE3 LYS A 6 4.910 5.481 -2.319 1.00 52.44 H new ATOM 0 HZ1 LYS A 6 4.218 6.006 -0.074 1.00 24.35 H new ATOM 0 HZ2 LYS A 6 5.328 4.722 -0.053 1.00 24.35 H new ATOM 0 HZ3 LYS A 6 5.826 6.281 0.398 1.00 24.35 H new ATOM 88 N LEU A 7 12.126 5.715 -3.171 1.00 63.44 N ATOM 89 CA LEU A 7 13.545 5.992 -3.368 1.00 70.33 C ATOM 90 C LEU A 7 13.906 5.959 -4.850 1.00 14.10 C ATOM 91 O LEU A 7 14.879 6.580 -5.277 1.00 3.04 O ATOM 92 CB LEU A 7 14.394 4.976 -2.602 1.00 63.25 C ATOM 93 CG LEU A 7 14.298 5.034 -1.078 1.00 33.15 C ATOM 94 CD1 LEU A 7 14.425 6.468 -0.589 1.00 11.32 C ATOM 95 CD2 LEU A 7 12.988 4.421 -0.602 1.00 64.24 C ATOM 0 H LEU A 7 11.923 4.775 -2.831 1.00 63.44 H new ATOM 0 HA LEU A 7 13.751 6.991 -2.985 1.00 70.33 H new ATOM 0 HB2 LEU A 7 14.108 3.976 -2.926 1.00 63.25 H new ATOM 0 HB3 LEU A 7 15.437 5.117 -2.886 1.00 63.25 H new ATOM 0 HG LEU A 7 15.121 4.455 -0.660 1.00 33.15 H new ATOM 0 HD11 LEU A 7 14.354 6.489 0.498 1.00 11.32 H new ATOM 0 HD12 LEU A 7 15.388 6.874 -0.898 1.00 11.32 H new ATOM 0 HD13 LEU A 7 13.624 7.071 -1.017 1.00 11.32 H new ATOM 0 HD21 LEU A 7 12.937 4.471 0.486 1.00 64.24 H new ATOM 0 HD22 LEU A 7 12.151 4.973 -1.030 1.00 64.24 H new ATOM 0 HD23 LEU A 7 12.937 3.380 -0.920 1.00 64.24 H new ATOM 107 N VAL A 8 13.113 5.232 -5.631 1.00 13.30 N ATOM 108 CA VAL A 8 13.346 5.121 -7.066 1.00 1.31 C ATOM 109 C VAL A 8 13.150 6.464 -7.760 1.00 53.31 C ATOM 110 O VAL A 8 13.941 6.852 -8.618 1.00 44.55 O ATOM 111 CB VAL A 8 12.408 4.082 -7.708 1.00 65.23 C ATOM 112 CG1 VAL A 8 12.628 4.022 -9.212 1.00 52.13 C ATOM 113 CG2 VAL A 8 12.617 2.714 -7.076 1.00 42.00 C ATOM 0 H VAL A 8 12.303 4.711 -5.294 1.00 13.30 H new ATOM 0 HA VAL A 8 14.378 4.796 -7.195 1.00 1.31 H new ATOM 0 HB VAL A 8 11.377 4.387 -7.527 1.00 65.23 H new ATOM 0 HG11 VAL A 8 11.957 3.283 -9.649 1.00 52.13 H new ATOM 0 HG12 VAL A 8 12.424 5.000 -9.649 1.00 52.13 H new ATOM 0 HG13 VAL A 8 13.661 3.741 -9.418 1.00 52.13 H new ATOM 0 HG21 VAL A 8 11.946 1.992 -7.541 1.00 42.00 H new ATOM 0 HG22 VAL A 8 13.650 2.398 -7.225 1.00 42.00 H new ATOM 0 HG23 VAL A 8 12.405 2.770 -6.008 1.00 42.00 H new ATOM 123 N ALA A 9 12.089 7.170 -7.382 1.00 10.11 N ATOM 124 CA ALA A 9 11.789 8.471 -7.966 1.00 45.52 C ATOM 125 C ALA A 9 12.625 9.570 -7.318 1.00 22.23 C ATOM 126 O ALA A 9 12.867 10.617 -7.918 1.00 65.15 O ATOM 127 CB ALA A 9 10.307 8.783 -7.829 1.00 14.14 C ATOM 0 H ALA A 9 11.423 6.862 -6.674 1.00 10.11 H new ATOM 0 HA ALA A 9 12.044 8.433 -9.025 1.00 45.52 H new ATOM 0 HB1 ALA A 9 10.098 9.758 -8.270 1.00 14.14 H new ATOM 0 HB2 ALA A 9 9.725 8.019 -8.345 1.00 14.14 H new ATOM 0 HB3 ALA A 9 10.034 8.796 -6.774 1.00 14.14 H new ATOM 133 N LYS A 10 13.063 9.325 -6.087 1.00 64.05 N ATOM 134 CA LYS A 10 13.873 10.293 -5.356 1.00 71.54 C ATOM 135 C LYS A 10 15.335 10.210 -5.782 1.00 4.32 C ATOM 136 O LYS A 10 16.058 11.207 -5.752 1.00 30.32 O ATOM 137 CB LYS A 10 13.755 10.052 -3.850 1.00 12.34 C ATOM 138 CG LYS A 10 12.866 11.060 -3.141 1.00 23.11 C ATOM 139 CD LYS A 10 11.400 10.670 -3.229 1.00 43.13 C ATOM 140 CE LYS A 10 10.490 11.862 -2.975 1.00 43.14 C ATOM 141 NZ LYS A 10 10.270 12.665 -4.210 1.00 70.32 N ATOM 0 H LYS A 10 12.870 8.464 -5.575 1.00 64.05 H new ATOM 0 HA LYS A 10 13.501 11.291 -5.588 1.00 71.54 H new ATOM 0 HB2 LYS A 10 13.361 9.050 -3.681 1.00 12.34 H new ATOM 0 HB3 LYS A 10 14.750 10.082 -3.406 1.00 12.34 H new ATOM 0 HG2 LYS A 10 13.161 11.134 -2.094 1.00 23.11 H new ATOM 0 HG3 LYS A 10 13.008 12.046 -3.583 1.00 23.11 H new ATOM 0 HD2 LYS A 10 11.191 10.255 -4.215 1.00 43.13 H new ATOM 0 HD3 LYS A 10 11.187 9.886 -2.502 1.00 43.13 H new ATOM 0 HE2 LYS A 10 9.531 11.512 -2.594 1.00 43.14 H new ATOM 0 HE3 LYS A 10 10.928 12.495 -2.203 1.00 43.14 H new ATOM 0 HZ1 LYS A 10 9.645 13.468 -3.995 1.00 70.32 H new ATOM 0 HZ2 LYS A 10 11.182 13.021 -4.560 1.00 70.32 H new ATOM 0 HZ3 LYS A 10 9.829 12.068 -4.938 1.00 70.32 H new ATOM 155 N PHE A 11 15.765 9.017 -6.179 1.00 2.20 N ATOM 156 CA PHE A 11 17.142 8.805 -6.611 1.00 53.43 C ATOM 157 C PHE A 11 17.185 8.163 -7.995 1.00 34.14 C ATOM 158 O PHE A 11 17.478 8.824 -8.989 1.00 45.25 O ATOM 159 CB PHE A 11 17.885 7.925 -5.604 1.00 42.24 C ATOM 160 CG PHE A 11 18.117 8.594 -4.280 1.00 4.40 C ATOM 161 CD1 PHE A 11 19.238 9.383 -4.074 1.00 40.14 C ATOM 162 CD2 PHE A 11 17.215 8.435 -3.241 1.00 10.43 C ATOM 163 CE1 PHE A 11 19.454 9.999 -2.856 1.00 44.23 C ATOM 164 CE2 PHE A 11 17.426 9.049 -2.020 1.00 51.55 C ATOM 165 CZ PHE A 11 18.547 9.833 -1.829 1.00 14.34 C ATOM 0 H PHE A 11 15.180 8.182 -6.211 1.00 2.20 H new ATOM 0 HA PHE A 11 17.633 9.776 -6.665 1.00 53.43 H new ATOM 0 HB2 PHE A 11 17.316 7.009 -5.444 1.00 42.24 H new ATOM 0 HB3 PHE A 11 18.846 7.633 -6.028 1.00 42.24 H new ATOM 0 HD1 PHE A 11 19.951 9.518 -4.874 1.00 40.14 H new ATOM 0 HD2 PHE A 11 16.336 7.824 -3.386 1.00 10.43 H new ATOM 0 HE1 PHE A 11 20.332 10.610 -2.708 1.00 44.23 H new ATOM 0 HE2 PHE A 11 16.716 8.916 -1.217 1.00 51.55 H new ATOM 0 HZ PHE A 11 18.714 10.316 -0.877 1.00 14.34 H new ATOM 175 N GLY A 12 16.890 6.867 -8.048 1.00 55.44 N ATOM 176 CA GLY A 12 16.901 6.156 -9.313 1.00 54.03 C ATOM 177 C GLY A 12 16.781 4.655 -9.136 1.00 4.45 C ATOM 178 O GLY A 12 17.188 4.111 -8.109 1.00 43.20 O ATOM 0 H GLY A 12 16.644 6.298 -7.238 1.00 55.44 H new ATOM 0 HA2 GLY A 12 16.079 6.512 -9.934 1.00 54.03 H new ATOM 0 HA3 GLY A 12 17.824 6.383 -9.846 1.00 54.03 H new ATOM 182 N TRP A 13 16.221 3.986 -10.136 1.00 62.31 N ATOM 183 CA TRP A 13 16.048 2.538 -10.085 1.00 10.45 C ATOM 184 C TRP A 13 17.361 1.845 -9.737 1.00 14.12 C ATOM 185 O TRP A 13 17.462 1.115 -8.751 1.00 22.22 O ATOM 186 CB TRP A 13 15.522 2.019 -11.424 1.00 13.15 C ATOM 187 CG TRP A 13 14.184 1.352 -11.317 1.00 70.44 C ATOM 188 CD1 TRP A 13 13.146 1.450 -12.200 1.00 45.30 C ATOM 189 CD2 TRP A 13 13.740 0.485 -10.268 1.00 73.32 C ATOM 190 NE1 TRP A 13 12.084 0.697 -11.763 1.00 31.14 N ATOM 191 CE2 TRP A 13 12.423 0.094 -10.580 1.00 73.02 C ATOM 192 CE3 TRP A 13 14.327 -0.001 -9.097 1.00 35.23 C ATOM 193 CZ2 TRP A 13 11.686 -0.758 -9.762 1.00 13.11 C ATOM 194 CZ3 TRP A 13 13.594 -0.846 -8.285 1.00 74.35 C ATOM 195 CH2 TRP A 13 12.285 -1.218 -8.621 1.00 60.41 C ATOM 0 H TRP A 13 15.879 4.422 -10.992 1.00 62.31 H new ATOM 0 HA TRP A 13 15.321 2.311 -9.305 1.00 10.45 H new ATOM 0 HB2 TRP A 13 15.451 2.850 -12.125 1.00 13.15 H new ATOM 0 HB3 TRP A 13 16.240 1.312 -11.839 1.00 13.15 H new ATOM 0 HD1 TRP A 13 13.159 2.034 -13.108 1.00 45.30 H new ATOM 0 HE1 TRP A 13 11.188 0.602 -12.241 1.00 31.14 H new ATOM 0 HE3 TRP A 13 15.336 0.279 -8.831 1.00 35.23 H new ATOM 0 HZ2 TRP A 13 10.677 -1.046 -10.019 1.00 13.11 H new ATOM 0 HZ3 TRP A 13 14.037 -1.226 -7.376 1.00 74.35 H new ATOM 0 HH2 TRP A 13 11.738 -1.881 -7.966 1.00 60.41 H new ATOM 206 N PRO A 14 18.391 2.077 -10.564 1.00 11.14 N ATOM 207 CA PRO A 14 19.716 1.484 -10.363 1.00 4.04 C ATOM 208 C PRO A 14 20.433 2.065 -9.148 1.00 61.43 C ATOM 209 O PRO A 14 21.504 1.594 -8.764 1.00 60.53 O ATOM 210 CB PRO A 14 20.465 1.844 -11.648 1.00 51.42 C ATOM 211 CG PRO A 14 19.787 3.073 -12.150 1.00 31.53 C ATOM 212 CD PRO A 14 18.341 2.937 -11.758 1.00 65.32 C ATOM 0 HA PRO A 14 19.658 0.412 -10.173 1.00 4.04 H new ATOM 0 HB2 PRO A 14 21.522 2.027 -11.452 1.00 51.42 H new ATOM 0 HB3 PRO A 14 20.411 1.036 -12.377 1.00 51.42 H new ATOM 0 HG2 PRO A 14 20.228 3.969 -11.712 1.00 31.53 H new ATOM 0 HG3 PRO A 14 19.892 3.163 -13.231 1.00 31.53 H new ATOM 0 HD2 PRO A 14 17.892 3.905 -11.537 1.00 65.32 H new ATOM 0 HD3 PRO A 14 17.750 2.485 -12.554 1.00 65.32 H new ATOM 220 N ILE A 15 19.836 3.089 -8.548 1.00 72.42 N ATOM 221 CA ILE A 15 20.417 3.732 -7.376 1.00 63.44 C ATOM 222 C ILE A 15 19.840 3.154 -6.089 1.00 34.31 C ATOM 223 O ILE A 15 20.456 3.237 -5.027 1.00 24.03 O ATOM 224 CB ILE A 15 20.181 5.253 -7.394 1.00 42.40 C ATOM 225 CG1 ILE A 15 20.813 5.875 -8.641 1.00 40.12 C ATOM 226 CG2 ILE A 15 20.746 5.892 -6.134 1.00 34.55 C ATOM 227 CD1 ILE A 15 22.319 5.740 -8.687 1.00 11.11 C ATOM 0 H ILE A 15 18.950 3.491 -8.854 1.00 72.42 H new ATOM 0 HA ILE A 15 21.489 3.539 -7.409 1.00 63.44 H new ATOM 0 HB ILE A 15 19.107 5.438 -7.422 1.00 42.40 H new ATOM 0 HG12 ILE A 15 20.387 5.405 -9.527 1.00 40.12 H new ATOM 0 HG13 ILE A 15 20.550 6.932 -8.683 1.00 40.12 H new ATOM 0 HG21 ILE A 15 20.571 6.968 -6.162 1.00 34.55 H new ATOM 0 HG22 ILE A 15 20.255 5.467 -5.259 1.00 34.55 H new ATOM 0 HG23 ILE A 15 21.817 5.700 -6.078 1.00 34.55 H new ATOM 0 HD11 ILE A 15 22.698 6.203 -9.598 1.00 11.11 H new ATOM 0 HD12 ILE A 15 22.755 6.235 -7.819 1.00 11.11 H new ATOM 0 HD13 ILE A 15 22.590 4.684 -8.677 1.00 11.11 H new ATOM 239 N VAL A 16 18.652 2.566 -6.191 1.00 72.32 N ATOM 240 CA VAL A 16 17.991 1.971 -5.036 1.00 23.44 C ATOM 241 C VAL A 16 18.296 0.480 -4.936 1.00 1.24 C ATOM 242 O VAL A 16 18.280 -0.097 -3.848 1.00 44.21 O ATOM 243 CB VAL A 16 16.465 2.168 -5.098 1.00 41.20 C ATOM 244 CG1 VAL A 16 16.110 3.640 -4.946 1.00 24.51 C ATOM 245 CG2 VAL A 16 15.909 1.609 -6.399 1.00 34.14 C ATOM 0 H VAL A 16 18.128 2.489 -7.062 1.00 72.32 H new ATOM 0 HA VAL A 16 18.379 2.479 -4.153 1.00 23.44 H new ATOM 0 HB VAL A 16 16.011 1.622 -4.271 1.00 41.20 H new ATOM 0 HG11 VAL A 16 15.028 3.760 -4.992 1.00 24.51 H new ATOM 0 HG12 VAL A 16 16.475 4.005 -3.986 1.00 24.51 H new ATOM 0 HG13 VAL A 16 16.573 4.211 -5.751 1.00 24.51 H new ATOM 0 HG21 VAL A 16 14.829 1.756 -6.426 1.00 34.14 H new ATOM 0 HG22 VAL A 16 16.367 2.126 -7.242 1.00 34.14 H new ATOM 0 HG23 VAL A 16 16.131 0.544 -6.462 1.00 34.14 H new ATOM 255 N LYS A 17 18.574 -0.139 -6.078 1.00 20.11 N ATOM 256 CA LYS A 17 18.885 -1.563 -6.121 1.00 32.12 C ATOM 257 C LYS A 17 20.165 -1.864 -5.349 1.00 4.04 C ATOM 258 O LYS A 17 20.330 -2.953 -4.798 1.00 55.02 O ATOM 259 CB LYS A 17 19.029 -2.031 -7.571 1.00 31.13 C ATOM 260 CG LYS A 17 17.704 -2.348 -8.242 1.00 71.20 C ATOM 261 CD LYS A 17 17.901 -3.176 -9.501 1.00 53.32 C ATOM 262 CE LYS A 17 16.594 -3.359 -10.258 1.00 10.23 C ATOM 263 NZ LYS A 17 15.847 -4.560 -9.792 1.00 11.34 N ATOM 0 H LYS A 17 18.590 0.323 -6.987 1.00 20.11 H new ATOM 0 HA LYS A 17 18.063 -2.103 -5.651 1.00 32.12 H new ATOM 0 HB2 LYS A 17 19.541 -1.258 -8.144 1.00 31.13 H new ATOM 0 HB3 LYS A 17 19.661 -2.919 -7.596 1.00 31.13 H new ATOM 0 HG2 LYS A 17 17.063 -2.889 -7.546 1.00 71.20 H new ATOM 0 HG3 LYS A 17 17.191 -1.420 -8.492 1.00 71.20 H new ATOM 0 HD2 LYS A 17 18.632 -2.690 -10.147 1.00 53.32 H new ATOM 0 HD3 LYS A 17 18.309 -4.151 -9.236 1.00 53.32 H new ATOM 0 HE2 LYS A 17 15.973 -2.473 -10.130 1.00 10.23 H new ATOM 0 HE3 LYS A 17 16.802 -3.451 -11.324 1.00 10.23 H new ATOM 0 HZ1 LYS A 17 14.963 -4.650 -10.332 1.00 11.34 H new ATOM 0 HZ2 LYS A 17 16.429 -5.409 -9.938 1.00 11.34 H new ATOM 0 HZ3 LYS A 17 15.626 -4.461 -8.781 1.00 11.34 H new ATOM 277 N LYS A 18 21.070 -0.892 -5.311 1.00 2.23 N ATOM 278 CA LYS A 18 22.335 -1.051 -4.604 1.00 5.44 C ATOM 279 C LYS A 18 22.133 -0.945 -3.095 1.00 70.15 C ATOM 280 O LYS A 18 22.832 -1.596 -2.319 1.00 2.14 O ATOM 281 CB LYS A 18 23.340 0.006 -5.069 1.00 53.13 C ATOM 282 CG LYS A 18 24.767 -0.278 -4.635 1.00 21.12 C ATOM 283 CD LYS A 18 25.546 1.006 -4.403 1.00 15.14 C ATOM 284 CE LYS A 18 26.978 0.721 -3.979 1.00 20.45 C ATOM 285 NZ LYS A 18 27.877 1.877 -4.247 1.00 12.33 N ATOM 0 H LYS A 18 20.951 0.015 -5.762 1.00 2.23 H new ATOM 0 HA LYS A 18 22.727 -2.042 -4.832 1.00 5.44 H new ATOM 0 HB2 LYS A 18 23.307 0.073 -6.156 1.00 53.13 H new ATOM 0 HB3 LYS A 18 23.038 0.978 -4.680 1.00 53.13 H new ATOM 0 HG2 LYS A 18 24.759 -0.870 -3.720 1.00 21.12 H new ATOM 0 HG3 LYS A 18 25.268 -0.876 -5.397 1.00 21.12 H new ATOM 0 HD2 LYS A 18 25.548 1.602 -5.316 1.00 15.14 H new ATOM 0 HD3 LYS A 18 25.050 1.600 -3.636 1.00 15.14 H new ATOM 0 HE2 LYS A 18 27.001 0.482 -2.916 1.00 20.45 H new ATOM 0 HE3 LYS A 18 27.346 -0.156 -4.511 1.00 20.45 H new ATOM 0 HZ1 LYS A 18 28.844 1.642 -3.944 1.00 12.33 H new ATOM 0 HZ2 LYS A 18 27.875 2.089 -5.265 1.00 12.33 H new ATOM 0 HZ3 LYS A 18 27.541 2.708 -3.719 1.00 12.33 H new ATOM 299 N TYR A 19 21.172 -0.123 -2.688 1.00 62.34 N ATOM 300 CA TYR A 19 20.879 0.068 -1.273 1.00 74.30 C ATOM 301 C TYR A 19 19.597 -0.661 -0.879 1.00 63.03 C ATOM 302 O TYR A 19 18.932 -0.292 0.089 1.00 42.01 O ATOM 303 CB TYR A 19 20.749 1.558 -0.954 1.00 5.11 C ATOM 304 CG TYR A 19 22.028 2.336 -1.170 1.00 13.42 C ATOM 305 CD1 TYR A 19 22.400 2.761 -2.440 1.00 35.43 C ATOM 306 CD2 TYR A 19 22.864 2.647 -0.105 1.00 32.24 C ATOM 307 CE1 TYR A 19 23.567 3.471 -2.642 1.00 52.50 C ATOM 308 CE2 TYR A 19 24.032 3.358 -0.297 1.00 40.43 C ATOM 309 CZ TYR A 19 24.379 3.768 -1.568 1.00 3.33 C ATOM 310 OH TYR A 19 25.543 4.476 -1.764 1.00 51.10 O ATOM 0 H TYR A 19 20.583 0.421 -3.318 1.00 62.34 H new ATOM 0 HA TYR A 19 21.705 -0.349 -0.698 1.00 74.30 H new ATOM 0 HB2 TYR A 19 19.963 1.987 -1.575 1.00 5.11 H new ATOM 0 HB3 TYR A 19 20.434 1.673 0.083 1.00 5.11 H new ATOM 0 HD1 TYR A 19 21.765 2.532 -3.283 1.00 35.43 H new ATOM 0 HD2 TYR A 19 22.596 2.327 0.891 1.00 32.24 H new ATOM 0 HE1 TYR A 19 23.842 3.792 -3.636 1.00 52.50 H new ATOM 0 HE2 TYR A 19 24.670 3.592 0.542 1.00 40.43 H new ATOM 0 HH TYR A 19 25.998 4.602 -0.905 1.00 51.10 H new ATOM 320 N TYR A 20 19.258 -1.698 -1.637 1.00 20.13 N ATOM 321 CA TYR A 20 18.056 -2.479 -1.369 1.00 50.14 C ATOM 322 C TYR A 20 18.266 -3.413 -0.182 1.00 11.15 C ATOM 323 O TYR A 20 17.317 -4.001 0.337 1.00 33.10 O ATOM 324 CB TYR A 20 17.663 -3.289 -2.606 1.00 42.11 C ATOM 325 CG TYR A 20 16.191 -3.209 -2.940 1.00 34.14 C ATOM 326 CD1 TYR A 20 15.231 -3.193 -1.935 1.00 12.41 C ATOM 327 CD2 TYR A 20 15.759 -3.151 -4.259 1.00 32.22 C ATOM 328 CE1 TYR A 20 13.884 -3.121 -2.235 1.00 1.53 C ATOM 329 CE2 TYR A 20 14.414 -3.077 -4.568 1.00 24.42 C ATOM 330 CZ TYR A 20 13.481 -3.063 -3.552 1.00 40.45 C ATOM 331 OH TYR A 20 12.141 -2.991 -3.856 1.00 52.42 O ATOM 0 H TYR A 20 19.798 -2.017 -2.441 1.00 20.13 H new ATOM 0 HA TYR A 20 17.251 -1.786 -1.125 1.00 50.14 H new ATOM 0 HB2 TYR A 20 18.240 -2.935 -3.460 1.00 42.11 H new ATOM 0 HB3 TYR A 20 17.935 -4.333 -2.448 1.00 42.11 H new ATOM 0 HD1 TYR A 20 15.543 -3.238 -0.902 1.00 12.41 H new ATOM 0 HD2 TYR A 20 16.487 -3.164 -5.057 1.00 32.22 H new ATOM 0 HE1 TYR A 20 13.151 -3.110 -1.442 1.00 1.53 H new ATOM 0 HE2 TYR A 20 14.095 -3.030 -5.599 1.00 24.42 H new ATOM 0 HH TYR A 20 12.028 -2.956 -4.829 1.00 52.42 H new ATOM 341 N LYS A 21 19.517 -3.544 0.245 1.00 23.15 N ATOM 342 CA LYS A 21 19.855 -4.404 1.373 1.00 22.23 C ATOM 343 C LYS A 21 19.813 -3.625 2.684 1.00 40.32 C ATOM 344 O LYS A 21 20.300 -4.095 3.711 1.00 23.03 O ATOM 345 CB LYS A 21 21.244 -5.016 1.176 1.00 31.42 C ATOM 346 CG LYS A 21 21.380 -5.816 -0.108 1.00 54.53 C ATOM 347 CD LYS A 21 20.673 -7.157 -0.008 1.00 14.21 C ATOM 348 CE LYS A 21 19.299 -7.113 -0.660 1.00 11.15 C ATOM 349 NZ LYS A 21 18.395 -8.166 -0.120 1.00 21.22 N ATOM 0 H LYS A 21 20.314 -3.065 -0.173 1.00 23.15 H new ATOM 0 HA LYS A 21 19.116 -5.203 1.422 1.00 22.23 H new ATOM 0 HB2 LYS A 21 21.987 -4.218 1.177 1.00 31.42 H new ATOM 0 HB3 LYS A 21 21.470 -5.663 2.023 1.00 31.42 H new ATOM 0 HG2 LYS A 21 20.964 -5.246 -0.939 1.00 54.53 H new ATOM 0 HG3 LYS A 21 22.436 -5.976 -0.328 1.00 54.53 H new ATOM 0 HD2 LYS A 21 21.280 -7.926 -0.487 1.00 14.21 H new ATOM 0 HD3 LYS A 21 20.571 -7.438 1.040 1.00 14.21 H new ATOM 0 HE2 LYS A 21 18.852 -6.132 -0.498 1.00 11.15 H new ATOM 0 HE3 LYS A 21 19.404 -7.242 -1.737 1.00 11.15 H new ATOM 0 HZ1 LYS A 21 17.469 -8.103 -0.589 1.00 21.22 H new ATOM 0 HZ2 LYS A 21 18.809 -9.103 -0.297 1.00 21.22 H new ATOM 0 HZ3 LYS A 21 18.274 -8.028 0.904 1.00 21.22 H new ATOM 363 N GLN A 22 19.227 -2.433 2.639 1.00 13.25 N ATOM 364 CA GLN A 22 19.121 -1.590 3.824 1.00 12.43 C ATOM 365 C GLN A 22 17.755 -0.915 3.892 1.00 34.22 C ATOM 366 O GLN A 22 17.065 -0.990 4.910 1.00 50.43 O ATOM 367 CB GLN A 22 20.226 -0.532 3.824 1.00 55.54 C ATOM 368 CG GLN A 22 21.621 -1.109 3.997 1.00 10.15 C ATOM 369 CD GLN A 22 22.305 -1.390 2.674 1.00 4.03 C ATOM 370 OE1 GLN A 22 21.935 -0.834 1.640 1.00 35.10 O ATOM 371 NE2 GLN A 22 23.311 -2.257 2.700 1.00 0.30 N ATOM 0 H GLN A 22 18.819 -2.030 1.796 1.00 13.25 H new ATOM 0 HA GLN A 22 19.236 -2.226 4.702 1.00 12.43 H new ATOM 0 HB2 GLN A 22 20.185 0.024 2.887 1.00 55.54 H new ATOM 0 HB3 GLN A 22 20.035 0.181 4.626 1.00 55.54 H new ATOM 0 HG2 GLN A 22 22.229 -0.413 4.575 1.00 10.15 H new ATOM 0 HG3 GLN A 22 21.559 -2.032 4.573 1.00 10.15 H new ATOM 0 HE21 GLN A 22 23.584 -2.695 3.580 1.00 0.30 H new ATOM 0 HE22 GLN A 22 23.810 -2.485 1.840 1.00 0.30 H new ATOM 380 N ILE A 23 17.370 -0.258 2.804 1.00 42.54 N ATOM 381 CA ILE A 23 16.086 0.429 2.740 1.00 1.21 C ATOM 382 C ILE A 23 14.939 -0.517 3.077 1.00 21.52 C ATOM 383 O ILE A 23 14.261 -0.351 4.091 1.00 42.03 O ATOM 384 CB ILE A 23 15.842 1.038 1.347 1.00 54.13 C ATOM 385 CG1 ILE A 23 16.937 2.052 1.010 1.00 61.33 C ATOM 386 CG2 ILE A 23 14.470 1.694 1.288 1.00 32.55 C ATOM 387 CD1 ILE A 23 17.324 2.059 -0.453 1.00 24.15 C ATOM 0 H ILE A 23 17.929 -0.187 1.954 1.00 42.54 H new ATOM 0 HA ILE A 23 16.121 1.231 3.477 1.00 1.21 H new ATOM 0 HB ILE A 23 15.873 0.238 0.607 1.00 54.13 H new ATOM 0 HG12 ILE A 23 16.598 3.049 1.293 1.00 61.33 H new ATOM 0 HG13 ILE A 23 17.820 1.834 1.610 1.00 61.33 H new ATOM 0 HG21 ILE A 23 14.313 2.120 0.297 1.00 32.55 H new ATOM 0 HG22 ILE A 23 13.701 0.948 1.489 1.00 32.55 H new ATOM 0 HG23 ILE A 23 14.412 2.485 2.036 1.00 32.55 H new ATOM 0 HD11 ILE A 23 18.105 2.801 -0.619 1.00 24.15 H new ATOM 0 HD12 ILE A 23 17.694 1.074 -0.736 1.00 24.15 H new ATOM 0 HD13 ILE A 23 16.452 2.307 -1.059 1.00 24.15 H new ATOM 399 N MET A 24 14.729 -1.512 2.221 1.00 21.23 N ATOM 400 CA MET A 24 13.666 -2.488 2.430 1.00 33.03 C ATOM 401 C MET A 24 13.844 -3.210 3.762 1.00 2.54 C ATOM 402 O MET A 24 12.892 -3.765 4.309 1.00 71.30 O ATOM 403 CB MET A 24 13.644 -3.503 1.286 1.00 32.20 C ATOM 404 CG MET A 24 12.272 -4.108 1.036 1.00 14.41 C ATOM 405 SD MET A 24 12.360 -5.786 0.382 1.00 4.33 S ATOM 406 CE MET A 24 10.903 -6.516 1.124 1.00 11.34 C ATOM 0 H MET A 24 15.281 -1.663 1.377 1.00 21.23 H new ATOM 0 HA MET A 24 12.716 -1.954 2.451 1.00 33.03 H new ATOM 0 HB2 MET A 24 13.989 -3.017 0.373 1.00 32.20 H new ATOM 0 HB3 MET A 24 14.350 -4.303 1.508 1.00 32.20 H new ATOM 0 HG2 MET A 24 11.707 -4.115 1.968 1.00 14.41 H new ATOM 0 HG3 MET A 24 11.724 -3.478 0.336 1.00 14.41 H new ATOM 0 HE1 MET A 24 10.819 -7.557 0.813 1.00 11.34 H new ATOM 0 HE2 MET A 24 10.984 -6.467 2.210 1.00 11.34 H new ATOM 0 HE3 MET A 24 10.017 -5.969 0.801 1.00 11.34 H new ATOM 416 N GLN A 25 15.069 -3.196 4.278 1.00 61.50 N ATOM 417 CA GLN A 25 15.371 -3.851 5.546 1.00 52.14 C ATOM 418 C GLN A 25 14.993 -2.958 6.723 1.00 40.02 C ATOM 419 O GLN A 25 14.784 -3.438 7.837 1.00 4.33 O ATOM 420 CB GLN A 25 16.856 -4.209 5.618 1.00 62.11 C ATOM 421 CG GLN A 25 17.178 -5.586 5.059 1.00 41.42 C ATOM 422 CD GLN A 25 16.488 -6.700 5.819 1.00 34.54 C ATOM 423 OE1 GLN A 25 15.548 -7.320 5.319 1.00 10.52 O ATOM 424 NE2 GLN A 25 16.951 -6.963 7.036 1.00 51.11 N ATOM 0 H GLN A 25 15.868 -2.739 3.838 1.00 61.50 H new ATOM 0 HA GLN A 25 14.781 -4.766 5.604 1.00 52.14 H new ATOM 0 HB2 GLN A 25 17.429 -3.461 5.070 1.00 62.11 H new ATOM 0 HB3 GLN A 25 17.182 -4.162 6.657 1.00 62.11 H new ATOM 0 HG2 GLN A 25 16.880 -5.627 4.011 1.00 41.42 H new ATOM 0 HG3 GLN A 25 18.256 -5.744 5.090 1.00 41.42 H new ATOM 0 HE21 GLN A 25 17.732 -6.425 7.412 1.00 51.11 H new ATOM 0 HE22 GLN A 25 16.526 -7.703 7.595 1.00 51.11 H new ATOM 433 N PHE A 26 14.907 -1.657 6.468 1.00 1.51 N ATOM 434 CA PHE A 26 14.556 -0.696 7.507 1.00 14.23 C ATOM 435 C PHE A 26 13.041 -0.548 7.622 1.00 42.24 C ATOM 436 O PHE A 26 12.492 -0.511 8.723 1.00 21.11 O ATOM 437 CB PHE A 26 15.191 0.664 7.210 1.00 3.04 C ATOM 438 CG PHE A 26 16.658 0.722 7.528 1.00 42.13 C ATOM 439 CD1 PHE A 26 17.143 0.212 8.721 1.00 21.32 C ATOM 440 CD2 PHE A 26 17.552 1.286 6.632 1.00 4.44 C ATOM 441 CE1 PHE A 26 18.492 0.265 9.016 1.00 63.32 C ATOM 442 CE2 PHE A 26 18.903 1.342 6.921 1.00 30.24 C ATOM 443 CZ PHE A 26 19.374 0.829 8.114 1.00 15.23 C ATOM 0 H PHE A 26 15.076 -1.244 5.551 1.00 1.51 H new ATOM 0 HA PHE A 26 14.940 -1.069 8.456 1.00 14.23 H new ATOM 0 HB2 PHE A 26 15.046 0.902 6.156 1.00 3.04 H new ATOM 0 HB3 PHE A 26 14.672 1.432 7.784 1.00 3.04 H new ATOM 0 HD1 PHE A 26 16.459 -0.232 9.429 1.00 21.32 H new ATOM 0 HD2 PHE A 26 17.189 1.687 5.697 1.00 4.44 H new ATOM 0 HE1 PHE A 26 18.857 -0.134 9.951 1.00 63.32 H new ATOM 0 HE2 PHE A 26 19.589 1.786 6.215 1.00 30.24 H new ATOM 0 HZ PHE A 26 20.429 0.869 8.341 1.00 15.23 H new ATOM 453 N ILE A 27 12.373 -0.463 6.476 1.00 1.23 N ATOM 454 CA ILE A 27 10.923 -0.319 6.447 1.00 31.43 C ATOM 455 C ILE A 27 10.244 -1.444 7.221 1.00 14.04 C ATOM 456 O ILE A 27 9.128 -1.286 7.715 1.00 20.14 O ATOM 457 CB ILE A 27 10.387 -0.309 5.004 1.00 51.45 C ATOM 458 CG1 ILE A 27 10.555 -1.688 4.364 1.00 73.32 C ATOM 459 CG2 ILE A 27 11.102 0.753 4.181 1.00 12.11 C ATOM 460 CD1 ILE A 27 9.276 -2.496 4.326 1.00 64.24 C ATOM 0 H ILE A 27 12.813 -0.491 5.556 1.00 1.23 H new ATOM 0 HA ILE A 27 10.691 0.636 6.919 1.00 31.43 H new ATOM 0 HB ILE A 27 9.324 -0.068 5.029 1.00 51.45 H new ATOM 0 HG12 ILE A 27 10.928 -1.565 3.347 1.00 73.32 H new ATOM 0 HG13 ILE A 27 11.312 -2.246 4.916 1.00 73.32 H new ATOM 0 HG21 ILE A 27 10.712 0.748 3.163 1.00 12.11 H new ATOM 0 HG22 ILE A 27 10.936 1.733 4.628 1.00 12.11 H new ATOM 0 HG23 ILE A 27 12.171 0.540 4.161 1.00 12.11 H new ATOM 0 HD11 ILE A 27 9.469 -3.462 3.859 1.00 64.24 H new ATOM 0 HD12 ILE A 27 8.913 -2.650 5.342 1.00 64.24 H new ATOM 0 HD13 ILE A 27 8.523 -1.959 3.749 1.00 64.24 H new ATOM 472 N GLY A 28 10.926 -2.581 7.325 1.00 41.55 N ATOM 473 CA GLY A 28 10.374 -3.715 8.042 1.00 51.05 C ATOM 474 C GLY A 28 10.381 -3.511 9.544 1.00 44.05 C ATOM 475 O GLY A 28 9.835 -4.323 10.289 1.00 61.52 O ATOM 0 H GLY A 28 11.851 -2.736 6.925 1.00 41.55 H new ATOM 0 HA2 GLY A 28 9.352 -3.890 7.707 1.00 51.05 H new ATOM 0 HA3 GLY A 28 10.947 -4.609 7.797 1.00 51.05 H new ATOM 479 N GLU A 29 11.004 -2.424 9.989 1.00 53.25 N ATOM 480 CA GLU A 29 11.082 -2.118 11.412 1.00 12.02 C ATOM 481 C GLU A 29 10.073 -1.038 11.793 1.00 62.02 C ATOM 482 O GLU A 29 9.075 -1.312 12.458 1.00 4.13 O ATOM 483 CB GLU A 29 12.495 -1.664 11.782 1.00 25.22 C ATOM 484 CG GLU A 29 12.606 -1.104 13.190 1.00 30.44 C ATOM 485 CD GLU A 29 13.665 -1.808 14.016 1.00 22.14 C ATOM 486 OE1 GLU A 29 13.397 -2.929 14.496 1.00 34.11 O ATOM 487 OE2 GLU A 29 14.763 -1.237 14.183 1.00 44.15 O ATOM 0 H GLU A 29 11.462 -1.741 9.385 1.00 53.25 H new ATOM 0 HA GLU A 29 10.843 -3.026 11.966 1.00 12.02 H new ATOM 0 HB2 GLU A 29 13.177 -2.508 11.681 1.00 25.22 H new ATOM 0 HB3 GLU A 29 12.821 -0.905 11.071 1.00 25.22 H new ATOM 0 HG2 GLU A 29 12.840 -0.041 13.137 1.00 30.44 H new ATOM 0 HG3 GLU A 29 11.642 -1.194 13.690 1.00 30.44 H new ATOM 494 N GLY A 30 10.342 0.192 11.365 1.00 1.02 N ATOM 495 CA GLY A 30 9.450 1.295 11.671 1.00 41.21 C ATOM 496 C GLY A 30 10.067 2.644 11.356 1.00 74.32 C ATOM 497 O GLY A 30 10.049 3.551 12.187 1.00 13.14 O ATOM 0 H GLY A 30 11.161 0.444 10.812 1.00 1.02 H new ATOM 0 HA2 GLY A 30 8.527 1.180 11.103 1.00 41.21 H new ATOM 0 HA3 GLY A 30 9.182 1.259 12.727 1.00 41.21 H new ATOM 501 N TRP A 31 10.615 2.775 10.153 1.00 15.12 N ATOM 502 CA TRP A 31 11.241 4.023 9.731 1.00 22.33 C ATOM 503 C TRP A 31 10.198 5.011 9.223 1.00 53.32 C ATOM 504 O TRP A 31 9.001 4.725 9.235 1.00 11.53 O ATOM 505 CB TRP A 31 12.280 3.753 8.641 1.00 34.42 C ATOM 506 CG TRP A 31 13.604 3.302 9.181 1.00 54.34 C ATOM 507 CD1 TRP A 31 13.819 2.340 10.126 1.00 42.33 C ATOM 508 CD2 TRP A 31 14.894 3.798 8.808 1.00 61.43 C ATOM 509 NE1 TRP A 31 15.166 2.208 10.363 1.00 62.11 N ATOM 510 CE2 TRP A 31 15.847 3.090 9.566 1.00 20.03 C ATOM 511 CE3 TRP A 31 15.338 4.768 7.906 1.00 54.34 C ATOM 512 CZ2 TRP A 31 17.214 3.325 9.449 1.00 24.04 C ATOM 513 CZ3 TRP A 31 16.695 5.001 7.791 1.00 71.40 C ATOM 514 CH2 TRP A 31 17.620 4.281 8.559 1.00 45.14 C ATOM 0 H TRP A 31 10.639 2.033 9.453 1.00 15.12 H new ATOM 0 HA TRP A 31 11.738 4.462 10.596 1.00 22.33 H new ATOM 0 HB2 TRP A 31 11.895 2.992 7.962 1.00 34.42 H new ATOM 0 HB3 TRP A 31 12.425 4.660 8.054 1.00 34.42 H new ATOM 0 HD1 TRP A 31 13.045 1.767 10.615 1.00 42.33 H new ATOM 0 HE1 TRP A 31 15.590 1.558 11.025 1.00 62.11 H new ATOM 0 HE3 TRP A 31 14.632 5.326 7.309 1.00 54.34 H new ATOM 0 HZ2 TRP A 31 17.929 2.772 10.040 1.00 24.04 H new ATOM 0 HZ3 TRP A 31 17.049 5.750 7.098 1.00 71.40 H new ATOM 0 HH2 TRP A 31 18.675 4.485 8.446 1.00 45.14 H new ATOM 525 N ALA A 32 10.659 6.175 8.776 1.00 63.31 N ATOM 526 CA ALA A 32 9.765 7.204 8.261 1.00 1.21 C ATOM 527 C ALA A 32 10.035 7.478 6.786 1.00 44.44 C ATOM 528 O ALA A 32 10.859 6.809 6.161 1.00 31.11 O ATOM 529 CB ALA A 32 9.910 8.483 9.073 1.00 50.03 C ATOM 0 H ALA A 32 11.647 6.428 8.760 1.00 63.31 H new ATOM 0 HA ALA A 32 8.741 6.841 8.354 1.00 1.21 H new ATOM 0 HB1 ALA A 32 9.237 9.243 8.678 1.00 50.03 H new ATOM 0 HB2 ALA A 32 9.660 8.283 10.115 1.00 50.03 H new ATOM 0 HB3 ALA A 32 10.938 8.840 9.009 1.00 50.03 H new ATOM 535 N ILE A 33 9.337 8.465 6.234 1.00 0.34 N ATOM 536 CA ILE A 33 9.503 8.827 4.832 1.00 12.22 C ATOM 537 C ILE A 33 10.646 9.820 4.652 1.00 22.02 C ATOM 538 O ILE A 33 11.198 9.956 3.561 1.00 74.31 O ATOM 539 CB ILE A 33 8.213 9.436 4.252 1.00 52.33 C ATOM 540 CG1 ILE A 33 8.330 9.581 2.733 1.00 33.00 C ATOM 541 CG2 ILE A 33 7.926 10.784 4.897 1.00 23.22 C ATOM 542 CD1 ILE A 33 8.516 8.264 2.013 1.00 21.31 C ATOM 0 H ILE A 33 8.651 9.028 6.737 1.00 0.34 H new ATOM 0 HA ILE A 33 9.736 7.908 4.294 1.00 12.22 H new ATOM 0 HB ILE A 33 7.382 8.766 4.472 1.00 52.33 H new ATOM 0 HG12 ILE A 33 7.433 10.070 2.353 1.00 33.00 H new ATOM 0 HG13 ILE A 33 9.172 10.234 2.502 1.00 33.00 H new ATOM 0 HG21 ILE A 33 7.011 11.201 4.476 1.00 23.22 H new ATOM 0 HG22 ILE A 33 7.805 10.654 5.972 1.00 23.22 H new ATOM 0 HG23 ILE A 33 8.756 11.463 4.705 1.00 23.22 H new ATOM 0 HD11 ILE A 33 8.591 8.443 0.940 1.00 21.31 H new ATOM 0 HD12 ILE A 33 9.428 7.782 2.365 1.00 21.31 H new ATOM 0 HD13 ILE A 33 7.663 7.616 2.214 1.00 21.31 H new ATOM 554 N ASN A 34 10.998 10.511 5.732 1.00 62.23 N ATOM 555 CA ASN A 34 12.078 11.491 5.693 1.00 35.15 C ATOM 556 C ASN A 34 13.371 10.897 6.243 1.00 11.35 C ATOM 557 O ASN A 34 14.283 11.625 6.638 1.00 35.34 O ATOM 558 CB ASN A 34 11.693 12.736 6.496 1.00 72.42 C ATOM 559 CG ASN A 34 10.581 13.528 5.836 1.00 43.34 C ATOM 560 OD1 ASN A 34 9.966 13.072 4.872 1.00 63.23 O ATOM 561 ND2 ASN A 34 10.319 14.723 6.353 1.00 71.20 N ATOM 0 H ASN A 34 10.552 10.411 6.644 1.00 62.23 H new ATOM 0 HA ASN A 34 12.242 11.774 4.653 1.00 35.15 H new ATOM 0 HB2 ASN A 34 11.379 12.437 7.496 1.00 72.42 H new ATOM 0 HB3 ASN A 34 12.569 13.374 6.615 1.00 72.42 H new ATOM 0 HD21 ASN A 34 9.583 15.303 5.950 1.00 71.20 H new ATOM 0 HD22 ASN A 34 10.854 15.061 7.153 1.00 71.20 H new ATOM 568 N LYS A 35 13.444 9.571 6.266 1.00 61.23 N ATOM 569 CA LYS A 35 14.626 8.878 6.765 1.00 73.51 C ATOM 570 C LYS A 35 15.376 8.192 5.627 1.00 13.22 C ATOM 571 O LYS A 35 16.486 8.591 5.275 1.00 62.31 O ATOM 572 CB LYS A 35 14.228 7.845 7.822 1.00 12.34 C ATOM 573 CG LYS A 35 13.531 8.449 9.029 1.00 34.34 C ATOM 574 CD LYS A 35 14.528 9.032 10.016 1.00 44.12 C ATOM 575 CE LYS A 35 13.828 9.666 11.208 1.00 60.20 C ATOM 576 NZ LYS A 35 14.797 10.271 12.163 1.00 0.30 N ATOM 0 H LYS A 35 12.698 8.954 5.945 1.00 61.23 H new ATOM 0 HA LYS A 35 15.286 9.618 7.218 1.00 73.51 H new ATOM 0 HB2 LYS A 35 13.571 7.105 7.366 1.00 12.34 H new ATOM 0 HB3 LYS A 35 15.121 7.316 8.155 1.00 12.34 H new ATOM 0 HG2 LYS A 35 12.844 9.229 8.701 1.00 34.34 H new ATOM 0 HG3 LYS A 35 12.932 7.685 9.524 1.00 34.34 H new ATOM 0 HD2 LYS A 35 15.200 8.247 10.363 1.00 44.12 H new ATOM 0 HD3 LYS A 35 15.143 9.779 9.515 1.00 44.12 H new ATOM 0 HE2 LYS A 35 13.137 10.433 10.858 1.00 60.20 H new ATOM 0 HE3 LYS A 35 13.233 8.912 11.723 1.00 60.20 H new ATOM 0 HZ1 LYS A 35 14.281 10.693 12.961 1.00 0.30 H new ATOM 0 HZ2 LYS A 35 15.441 9.535 12.517 1.00 0.30 H new ATOM 0 HZ3 LYS A 35 15.347 11.009 11.679 1.00 0.30 H new ATOM 590 N ILE A 36 14.762 7.162 5.056 1.00 35.40 N ATOM 591 CA ILE A 36 15.371 6.424 3.957 1.00 72.44 C ATOM 592 C ILE A 36 15.866 7.369 2.867 1.00 13.24 C ATOM 593 O ILE A 36 16.858 7.091 2.194 1.00 24.10 O ATOM 594 CB ILE A 36 14.382 5.418 3.337 1.00 2.04 C ATOM 595 CG1 ILE A 36 13.011 6.070 3.146 1.00 60.51 C ATOM 596 CG2 ILE A 36 14.268 4.179 4.213 1.00 4.44 C ATOM 597 CD1 ILE A 36 12.044 5.220 2.351 1.00 1.12 C ATOM 0 H ILE A 36 13.843 6.819 5.336 1.00 35.40 H new ATOM 0 HA ILE A 36 16.218 5.879 4.375 1.00 72.44 H new ATOM 0 HB ILE A 36 14.759 5.115 2.360 1.00 2.04 H new ATOM 0 HG12 ILE A 36 12.578 6.280 4.124 1.00 60.51 H new ATOM 0 HG13 ILE A 36 13.140 7.028 2.642 1.00 60.51 H new ATOM 0 HG21 ILE A 36 13.566 3.478 3.762 1.00 4.44 H new ATOM 0 HG22 ILE A 36 15.246 3.706 4.303 1.00 4.44 H new ATOM 0 HG23 ILE A 36 13.910 4.465 5.202 1.00 4.44 H new ATOM 0 HD11 ILE A 36 11.093 5.744 2.255 1.00 1.12 H new ATOM 0 HD12 ILE A 36 12.456 5.031 1.360 1.00 1.12 H new ATOM 0 HD13 ILE A 36 11.885 4.272 2.865 1.00 1.12 H new ATOM 609 N ILE A 37 15.169 8.488 2.701 1.00 14.03 N ATOM 610 CA ILE A 37 15.539 9.476 1.696 1.00 42.21 C ATOM 611 C ILE A 37 16.932 10.036 1.963 1.00 43.13 C ATOM 612 O ILE A 37 17.866 9.795 1.198 1.00 24.40 O ATOM 613 CB ILE A 37 14.531 10.639 1.651 1.00 14.43 C ATOM 614 CG1 ILE A 37 13.126 10.114 1.347 1.00 43.04 C ATOM 615 CG2 ILE A 37 14.954 11.668 0.613 1.00 21.04 C ATOM 616 CD1 ILE A 37 13.002 9.478 -0.020 1.00 43.44 C ATOM 0 H ILE A 37 14.345 8.733 3.250 1.00 14.03 H new ATOM 0 HA ILE A 37 15.533 8.964 0.734 1.00 42.21 H new ATOM 0 HB ILE A 37 14.514 11.123 2.627 1.00 14.43 H new ATOM 0 HG12 ILE A 37 12.848 9.383 2.106 1.00 43.04 H new ATOM 0 HG13 ILE A 37 12.415 10.937 1.422 1.00 43.04 H new ATOM 0 HG21 ILE A 37 14.231 12.484 0.594 1.00 21.04 H new ATOM 0 HG22 ILE A 37 15.938 12.061 0.870 1.00 21.04 H new ATOM 0 HG23 ILE A 37 14.997 11.198 -0.369 1.00 21.04 H new ATOM 0 HD11 ILE A 37 11.980 9.129 -0.167 1.00 43.44 H new ATOM 0 HD12 ILE A 37 13.248 10.212 -0.787 1.00 43.44 H new ATOM 0 HD13 ILE A 37 13.688 8.634 -0.092 1.00 43.44 H new ATOM 628 N ASP A 38 17.065 10.783 3.053 1.00 54.30 N ATOM 629 CA ASP A 38 18.345 11.376 3.423 1.00 32.42 C ATOM 630 C ASP A 38 19.391 10.295 3.675 1.00 21.52 C ATOM 631 O ASP A 38 20.582 10.504 3.444 1.00 71.22 O ATOM 632 CB ASP A 38 18.186 12.249 4.669 1.00 73.03 C ATOM 633 CG ASP A 38 19.423 13.075 4.959 1.00 65.13 C ATOM 634 OD1 ASP A 38 20.167 13.383 4.004 1.00 4.24 O ATOM 635 OD2 ASP A 38 19.649 13.412 6.140 1.00 12.20 O ATOM 0 H ASP A 38 16.302 10.993 3.696 1.00 54.30 H new ATOM 0 HA ASP A 38 18.683 11.998 2.594 1.00 32.42 H new ATOM 0 HB2 ASP A 38 17.332 12.913 4.537 1.00 73.03 H new ATOM 0 HB3 ASP A 38 17.967 11.615 5.528 1.00 73.03 H new ATOM 640 N TRP A 39 18.939 9.140 4.151 1.00 14.20 N ATOM 641 CA TRP A 39 19.836 8.026 4.436 1.00 44.54 C ATOM 642 C TRP A 39 20.655 7.658 3.203 1.00 54.21 C ATOM 643 O TRP A 39 21.833 7.316 3.309 1.00 53.05 O ATOM 644 CB TRP A 39 19.040 6.812 4.916 1.00 54.25 C ATOM 645 CG TRP A 39 19.901 5.716 5.466 1.00 42.15 C ATOM 646 CD1 TRP A 39 20.330 5.579 6.755 1.00 51.40 C ATOM 647 CD2 TRP A 39 20.440 4.605 4.742 1.00 60.44 C ATOM 648 NE1 TRP A 39 21.103 4.450 6.876 1.00 32.22 N ATOM 649 CE2 TRP A 39 21.185 3.834 5.656 1.00 71.25 C ATOM 650 CE3 TRP A 39 20.364 4.184 3.411 1.00 1.31 C ATOM 651 CZ2 TRP A 39 21.849 2.669 5.279 1.00 13.21 C ATOM 652 CZ3 TRP A 39 21.024 3.028 3.039 1.00 13.40 C ATOM 653 CH2 TRP A 39 21.757 2.281 3.970 1.00 5.20 C ATOM 0 H TRP A 39 17.956 8.951 4.348 1.00 14.20 H new ATOM 0 HA TRP A 39 20.521 8.336 5.225 1.00 44.54 H new ATOM 0 HB2 TRP A 39 18.334 7.130 5.684 1.00 54.25 H new ATOM 0 HB3 TRP A 39 18.452 6.420 4.086 1.00 54.25 H new ATOM 0 HD1 TRP A 39 20.096 6.259 7.561 1.00 51.40 H new ATOM 0 HE1 TRP A 39 21.544 4.123 7.736 1.00 32.22 H new ATOM 0 HE3 TRP A 39 19.800 4.752 2.686 1.00 1.31 H new ATOM 0 HZ2 TRP A 39 22.416 2.092 5.995 1.00 13.21 H new ATOM 0 HZ3 TRP A 39 20.974 2.695 2.013 1.00 13.40 H new ATOM 0 HH2 TRP A 39 22.260 1.381 3.648 1.00 5.20 H new ATOM 664 N ILE A 40 20.024 7.731 2.036 1.00 75.32 N ATOM 665 CA ILE A 40 20.695 7.406 0.783 1.00 31.05 C ATOM 666 C ILE A 40 21.427 8.620 0.222 1.00 65.43 C ATOM 667 O ILE A 40 22.519 8.498 -0.335 1.00 20.43 O ATOM 668 CB ILE A 40 19.699 6.888 -0.271 1.00 63.21 C ATOM 669 CG1 ILE A 40 18.982 5.638 0.244 1.00 40.14 C ATOM 670 CG2 ILE A 40 20.419 6.591 -1.578 1.00 50.54 C ATOM 671 CD1 ILE A 40 17.671 5.361 -0.459 1.00 3.30 C ATOM 0 H ILE A 40 19.049 8.012 1.932 1.00 75.32 H new ATOM 0 HA ILE A 40 21.417 6.620 1.005 1.00 31.05 H new ATOM 0 HB ILE A 40 18.953 7.661 -0.456 1.00 63.21 H new ATOM 0 HG12 ILE A 40 19.639 4.777 0.123 1.00 40.14 H new ATOM 0 HG13 ILE A 40 18.796 5.750 1.312 1.00 40.14 H new ATOM 0 HG21 ILE A 40 19.702 6.226 -2.313 1.00 50.54 H new ATOM 0 HG22 ILE A 40 20.888 7.502 -1.950 1.00 50.54 H new ATOM 0 HG23 ILE A 40 21.183 5.832 -1.408 1.00 50.54 H new ATOM 0 HD11 ILE A 40 17.218 4.461 -0.043 1.00 3.30 H new ATOM 0 HD12 ILE A 40 16.996 6.205 -0.317 1.00 3.30 H new ATOM 0 HD13 ILE A 40 17.853 5.217 -1.524 1.00 3.30 H new ATOM 683 N LYS A 41 20.821 9.792 0.372 1.00 13.03 N ATOM 684 CA LYS A 41 21.415 11.030 -0.117 1.00 3.34 C ATOM 685 C LYS A 41 22.756 11.295 0.561 1.00 20.21 C ATOM 686 O LYS A 41 23.642 11.925 -0.017 1.00 22.42 O ATOM 687 CB LYS A 41 20.467 12.207 0.128 1.00 65.32 C ATOM 688 CG LYS A 41 20.450 13.219 -1.004 1.00 44.40 C ATOM 689 CD LYS A 41 20.151 14.620 -0.495 1.00 63.51 C ATOM 690 CE LYS A 41 19.775 15.557 -1.632 1.00 13.20 C ATOM 691 NZ LYS A 41 20.950 15.901 -2.480 1.00 33.12 N ATOM 0 H LYS A 41 19.917 9.911 0.829 1.00 13.03 H new ATOM 0 HA LYS A 41 21.584 10.924 -1.189 1.00 3.34 H new ATOM 0 HB2 LYS A 41 19.457 11.825 0.278 1.00 65.32 H new ATOM 0 HB3 LYS A 41 20.757 12.711 1.050 1.00 65.32 H new ATOM 0 HG2 LYS A 41 21.414 13.214 -1.513 1.00 44.40 H new ATOM 0 HG3 LYS A 41 19.700 12.930 -1.740 1.00 44.40 H new ATOM 0 HD2 LYS A 41 19.337 14.579 0.229 1.00 63.51 H new ATOM 0 HD3 LYS A 41 21.023 15.012 0.028 1.00 63.51 H new ATOM 0 HE2 LYS A 41 19.007 15.090 -2.248 1.00 13.20 H new ATOM 0 HE3 LYS A 41 19.343 16.470 -1.222 1.00 13.20 H new ATOM 0 HZ1 LYS A 41 20.652 16.541 -3.243 1.00 33.12 H new ATOM 0 HZ2 LYS A 41 21.673 16.370 -1.898 1.00 33.12 H new ATOM 0 HZ3 LYS A 41 21.347 15.032 -2.892 1.00 33.12 H new ATOM 705 N LYS A 42 22.899 10.808 1.789 1.00 0.53 N ATOM 706 CA LYS A 42 24.132 10.989 2.546 1.00 45.35 C ATOM 707 C LYS A 42 25.109 9.849 2.275 1.00 52.12 C ATOM 708 O LYS A 42 26.323 10.018 2.388 1.00 44.41 O ATOM 709 CB LYS A 42 23.829 11.071 4.043 1.00 24.54 C ATOM 710 CG LYS A 42 25.008 11.542 4.878 1.00 71.42 C ATOM 711 CD LYS A 42 25.107 13.058 4.897 1.00 33.23 C ATOM 712 CE LYS A 42 24.267 13.657 6.015 1.00 73.30 C ATOM 713 NZ LYS A 42 24.824 13.339 7.359 1.00 72.41 N ATOM 0 H LYS A 42 22.175 10.284 2.282 1.00 0.53 H new ATOM 0 HA LYS A 42 24.593 11.923 2.224 1.00 45.35 H new ATOM 0 HB2 LYS A 42 22.990 11.750 4.199 1.00 24.54 H new ATOM 0 HB3 LYS A 42 23.514 10.089 4.396 1.00 24.54 H new ATOM 0 HG2 LYS A 42 24.905 11.170 5.897 1.00 71.42 H new ATOM 0 HG3 LYS A 42 25.930 11.121 4.477 1.00 71.42 H new ATOM 0 HD2 LYS A 42 26.148 13.354 5.024 1.00 33.23 H new ATOM 0 HD3 LYS A 42 24.777 13.457 3.938 1.00 33.23 H new ATOM 0 HE2 LYS A 42 24.215 14.739 5.890 1.00 73.30 H new ATOM 0 HE3 LYS A 42 23.247 13.278 5.946 1.00 73.30 H new ATOM 0 HZ1 LYS A 42 24.466 14.024 8.054 1.00 72.41 H new ATOM 0 HZ2 LYS A 42 24.534 12.380 7.637 1.00 72.41 H new ATOM 0 HZ3 LYS A 42 25.862 13.390 7.326 1.00 72.41 H new ATOM 727 N HIS A 43 24.571 8.688 1.915 1.00 33.04 N ATOM 728 CA HIS A 43 25.395 7.520 1.626 1.00 4.12 C ATOM 729 C HIS A 43 26.033 7.634 0.245 1.00 62.11 C ATOM 730 O HIS A 43 27.092 7.059 -0.009 1.00 40.15 O ATOM 731 CB HIS A 43 24.557 6.244 1.710 1.00 1.21 C ATOM 732 CG HIS A 43 24.591 5.593 3.058 1.00 24.43 C ATOM 733 ND1 HIS A 43 24.948 4.274 3.248 1.00 2.21 N ATOM 734 CD2 HIS A 43 24.312 6.086 4.287 1.00 4.04 C ATOM 735 CE1 HIS A 43 24.886 3.984 4.535 1.00 14.44 C ATOM 736 NE2 HIS A 43 24.503 5.067 5.188 1.00 14.01 N ATOM 0 H HIS A 43 23.568 8.531 1.816 1.00 33.04 H new ATOM 0 HA HIS A 43 26.189 7.473 2.371 1.00 4.12 H new ATOM 0 HB2 HIS A 43 23.524 6.480 1.456 1.00 1.21 H new ATOM 0 HB3 HIS A 43 24.915 5.534 0.964 1.00 1.21 H new ATOM 0 HD2 HIS A 43 23.998 7.093 4.517 1.00 4.04 H new ATOM 0 HE1 HIS A 43 25.110 3.025 4.978 1.00 14.44 H new ATOM 0 HE2 HIS A 43 24.371 5.135 6.197 1.00 14.01 H new ATOM 744 N ILE A 44 25.382 8.378 -0.643 1.00 33.33 N ATOM 745 CA ILE A 44 25.886 8.566 -1.997 1.00 52.43 C ATOM 746 C ILE A 44 26.795 9.788 -2.080 1.00 61.23 C ATOM 747 O ILE A 44 28.006 9.662 -2.264 1.00 11.30 O ATOM 748 CB ILE A 44 24.736 8.727 -3.009 1.00 15.12 C ATOM 749 CG1 ILE A 44 23.977 10.031 -2.749 1.00 63.51 C ATOM 750 CG2 ILE A 44 23.793 7.535 -2.933 1.00 11.45 C ATOM 751 CD1 ILE A 44 22.839 10.270 -3.716 1.00 13.04 C ATOM 0 H ILE A 44 24.504 8.860 -0.449 1.00 33.33 H new ATOM 0 HA ILE A 44 26.457 7.672 -2.248 1.00 52.43 H new ATOM 0 HB ILE A 44 25.158 8.768 -4.013 1.00 15.12 H new ATOM 0 HG12 ILE A 44 23.583 10.016 -1.733 1.00 63.51 H new ATOM 0 HG13 ILE A 44 24.675 10.866 -2.808 1.00 63.51 H new ATOM 0 HG21 ILE A 44 22.986 7.663 -3.654 1.00 11.45 H new ATOM 0 HG22 ILE A 44 24.342 6.622 -3.162 1.00 11.45 H new ATOM 0 HG23 ILE A 44 23.375 7.465 -1.929 1.00 11.45 H new ATOM 0 HD11 ILE A 44 22.346 11.211 -3.472 1.00 13.04 H new ATOM 0 HD12 ILE A 44 23.229 10.317 -4.733 1.00 13.04 H new ATOM 0 HD13 ILE A 44 22.120 9.454 -3.641 1.00 13.04 H new