USER MOD reduce.3.24.130724 H: found=0, std=0, add=377, rem=0, adj=6 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+ 147:sc=-0.00887 (180deg=-1.42!) USER MOD Single : A 10 LYS NZ :NH3+ -135:sc= 0.0373 (180deg=-0.0686) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 164:sc= -0.0377 (180deg=-0.351) USER MOD Single : A 19 TYR OH : rot 0:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= -0.688 USER MOD Single : A 21 LYS NZ :NH3+ -162:sc= -0.0454 (180deg=-0.307) USER MOD Single : A 22 GLN : amide:sc= -3.39 K(o=-3.4,f=-3.9) USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 25 GLN : amide:sc= -1.22 X(o=-1.2,f=-1.5) USER MOD Single : A 34 ASN : amide:sc= -1.63! C(o=-1.6!,f=-6.7!) 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= -0.12 X(o=-0.12,f=-0.18) USER MOD ----------------------------------------------------------------- ATOM 37 N ILE A 4 9.543 1.027 -1.555 1.00 75.23 N ATOM 38 CA ILE A 4 10.852 1.123 -2.188 1.00 50.43 C ATOM 39 C ILE A 4 10.814 2.062 -3.389 1.00 40.14 C ATOM 40 O ILE A 4 11.785 2.763 -3.673 1.00 60.34 O ATOM 41 CB ILE A 4 11.359 -0.257 -2.646 1.00 4.15 C ATOM 42 CG1 ILE A 4 11.229 -1.274 -1.510 1.00 73.32 C ATOM 43 CG2 ILE A 4 12.803 -0.162 -3.115 1.00 44.50 C ATOM 44 CD1 ILE A 4 12.006 -0.897 -0.268 1.00 73.14 C ATOM 0 HA ILE A 4 11.536 1.522 -1.439 1.00 50.43 H new ATOM 0 HB ILE A 4 10.747 -0.593 -3.483 1.00 4.15 H new ATOM 0 HG12 ILE A 4 10.176 -1.384 -1.250 1.00 73.32 H new ATOM 0 HG13 ILE A 4 11.573 -2.246 -1.863 1.00 73.32 H new ATOM 0 HG21 ILE A 4 13.147 -1.145 -3.435 1.00 44.50 H new ATOM 0 HG22 ILE A 4 12.869 0.535 -3.950 1.00 44.50 H new ATOM 0 HG23 ILE A 4 13.429 0.192 -2.296 1.00 44.50 H new ATOM 0 HD11 ILE A 4 11.867 -1.663 0.495 1.00 73.14 H new ATOM 0 HD12 ILE A 4 13.065 -0.816 -0.512 1.00 73.14 H new ATOM 0 HD13 ILE A 4 11.646 0.060 0.110 1.00 73.14 H new ATOM 56 N ALA A 5 9.685 2.072 -4.090 1.00 60.25 N ATOM 57 CA ALA A 5 9.519 2.927 -5.259 1.00 14.32 C ATOM 58 C ALA A 5 9.746 4.393 -4.903 1.00 63.42 C ATOM 59 O ALA A 5 10.075 5.208 -5.765 1.00 64.31 O ATOM 60 CB ALA A 5 8.134 2.737 -5.859 1.00 74.03 C ATOM 0 H ALA A 5 8.872 1.498 -3.869 1.00 60.25 H new ATOM 0 HA ALA A 5 10.266 2.639 -5.998 1.00 14.32 H new ATOM 0 HB1 ALA A 5 8.024 3.381 -6.731 1.00 74.03 H new ATOM 0 HB2 ALA A 5 8.007 1.697 -6.158 1.00 74.03 H new ATOM 0 HB3 ALA A 5 7.378 2.997 -5.118 1.00 74.03 H new ATOM 66 N LYS A 6 9.568 4.722 -3.628 1.00 63.42 N ATOM 67 CA LYS A 6 9.755 6.089 -3.157 1.00 73.12 C ATOM 68 C LYS A 6 11.190 6.552 -3.385 1.00 60.01 C ATOM 69 O LYS A 6 11.439 7.729 -3.652 1.00 33.51 O ATOM 70 CB LYS A 6 9.405 6.190 -1.671 1.00 12.31 C ATOM 71 CG LYS A 6 7.911 6.220 -1.398 1.00 72.13 C ATOM 72 CD LYS A 6 7.355 7.631 -1.488 1.00 44.44 C ATOM 73 CE LYS A 6 5.836 7.638 -1.420 1.00 30.12 C ATOM 74 NZ LYS A 6 5.334 6.972 -0.186 1.00 74.34 N ATOM 0 H LYS A 6 9.294 4.060 -2.902 1.00 63.42 H new ATOM 0 HA LYS A 6 9.089 6.737 -3.726 1.00 73.12 H new ATOM 0 HB2 LYS A 6 9.845 5.343 -1.144 1.00 12.31 H new ATOM 0 HB3 LYS A 6 9.859 7.092 -1.260 1.00 12.31 H new ATOM 0 HG2 LYS A 6 7.397 5.579 -2.114 1.00 72.13 H new ATOM 0 HG3 LYS A 6 7.713 5.813 -0.406 1.00 72.13 H new ATOM 0 HD2 LYS A 6 7.759 8.235 -0.675 1.00 44.44 H new ATOM 0 HD3 LYS A 6 7.680 8.092 -2.420 1.00 44.44 H new ATOM 0 HE2 LYS A 6 5.476 8.666 -1.450 1.00 30.12 H new ATOM 0 HE3 LYS A 6 5.431 7.132 -2.296 1.00 30.12 H new ATOM 0 HZ1 LYS A 6 4.457 7.435 0.126 1.00 74.34 H new ATOM 0 HZ2 LYS A 6 5.144 5.969 -0.386 1.00 74.34 H new ATOM 0 HZ3 LYS A 6 6.050 7.046 0.564 1.00 74.34 H new ATOM 88 N LEU A 7 12.131 5.620 -3.280 1.00 1.31 N ATOM 89 CA LEU A 7 13.542 5.933 -3.476 1.00 64.23 C ATOM 90 C LEU A 7 13.905 5.908 -4.958 1.00 33.42 C ATOM 91 O LEU A 7 14.898 6.503 -5.375 1.00 2.10 O ATOM 92 CB LEU A 7 14.417 4.939 -2.709 1.00 14.41 C ATOM 93 CG LEU A 7 14.191 4.874 -1.198 1.00 15.20 C ATOM 94 CD1 LEU A 7 14.021 6.272 -0.623 1.00 22.22 C ATOM 95 CD2 LEU A 7 12.978 4.013 -0.877 1.00 31.32 C ATOM 0 H LEU A 7 11.942 4.642 -3.060 1.00 1.31 H new ATOM 0 HA LEU A 7 13.722 6.938 -3.093 1.00 64.23 H new ATOM 0 HB2 LEU A 7 14.252 3.945 -3.124 1.00 14.41 H new ATOM 0 HB3 LEU A 7 15.462 5.191 -2.890 1.00 14.41 H new ATOM 0 HG LEU A 7 15.068 4.418 -0.738 1.00 15.20 H new ATOM 0 HD11 LEU A 7 13.861 6.206 0.453 1.00 22.22 H new ATOM 0 HD12 LEU A 7 14.918 6.859 -0.821 1.00 22.22 H new ATOM 0 HD13 LEU A 7 13.162 6.755 -1.088 1.00 22.22 H new ATOM 0 HD21 LEU A 7 12.832 3.978 0.203 1.00 31.32 H new ATOM 0 HD22 LEU A 7 12.093 4.440 -1.349 1.00 31.32 H new ATOM 0 HD23 LEU A 7 13.138 3.003 -1.254 1.00 31.32 H new ATOM 107 N VAL A 8 13.091 5.216 -5.749 1.00 70.21 N ATOM 108 CA VAL A 8 13.324 5.116 -7.185 1.00 35.30 C ATOM 109 C VAL A 8 13.110 6.460 -7.871 1.00 45.22 C ATOM 110 O VAL A 8 14.044 7.043 -8.422 1.00 24.44 O ATOM 111 CB VAL A 8 12.397 4.069 -7.832 1.00 22.01 C ATOM 112 CG1 VAL A 8 12.618 4.018 -9.336 1.00 73.51 C ATOM 113 CG2 VAL A 8 12.620 2.701 -7.205 1.00 70.00 C ATOM 0 H VAL A 8 12.265 4.717 -5.420 1.00 70.21 H new ATOM 0 HA VAL A 8 14.360 4.805 -7.317 1.00 35.30 H new ATOM 0 HB VAL A 8 11.363 4.362 -7.651 1.00 22.01 H new ATOM 0 HG11 VAL A 8 11.955 3.273 -9.776 1.00 73.51 H new ATOM 0 HG12 VAL A 8 12.404 4.995 -9.769 1.00 73.51 H new ATOM 0 HG13 VAL A 8 13.654 3.749 -9.543 1.00 73.51 H new ATOM 0 HG21 VAL A 8 11.957 1.974 -7.674 1.00 70.00 H new ATOM 0 HG22 VAL A 8 13.656 2.397 -7.354 1.00 70.00 H new ATOM 0 HG23 VAL A 8 12.407 2.751 -6.137 1.00 70.00 H new ATOM 123 N ALA A 9 11.875 6.948 -7.834 1.00 52.10 N ATOM 124 CA ALA A 9 11.539 8.226 -8.450 1.00 61.31 C ATOM 125 C ALA A 9 12.388 9.353 -7.873 1.00 12.52 C ATOM 126 O ALA A 9 12.603 10.377 -8.522 1.00 4.21 O ATOM 127 CB ALA A 9 10.059 8.528 -8.265 1.00 45.21 C ATOM 0 H ALA A 9 11.090 6.478 -7.384 1.00 52.10 H new ATOM 0 HA ALA A 9 11.753 8.155 -9.516 1.00 61.31 H new ATOM 0 HB1 ALA A 9 9.822 9.485 -8.730 1.00 45.21 H new ATOM 0 HB2 ALA A 9 9.466 7.741 -8.732 1.00 45.21 H new ATOM 0 HB3 ALA A 9 9.827 8.574 -7.201 1.00 45.21 H new ATOM 133 N LYS A 10 12.867 9.160 -6.649 1.00 30.13 N ATOM 134 CA LYS A 10 13.693 10.160 -5.983 1.00 0.11 C ATOM 135 C LYS A 10 15.134 10.094 -6.480 1.00 54.51 C ATOM 136 O LYS A 10 15.669 11.077 -6.993 1.00 40.23 O ATOM 137 CB LYS A 10 13.656 9.955 -4.467 1.00 33.02 C ATOM 138 CG LYS A 10 13.926 11.223 -3.675 1.00 34.42 C ATOM 139 CD LYS A 10 15.412 11.419 -3.426 1.00 34.44 C ATOM 140 CE LYS A 10 15.778 12.894 -3.374 1.00 22.14 C ATOM 141 NZ LYS A 10 15.759 13.518 -4.725 1.00 51.15 N ATOM 0 H LYS A 10 12.697 8.319 -6.097 1.00 30.13 H new ATOM 0 HA LYS A 10 13.290 11.144 -6.220 1.00 0.11 H new ATOM 0 HB2 LYS A 10 12.679 9.562 -4.186 1.00 33.02 H new ATOM 0 HB3 LYS A 10 14.394 9.201 -4.193 1.00 33.02 H new ATOM 0 HG2 LYS A 10 13.530 12.082 -4.216 1.00 34.42 H new ATOM 0 HG3 LYS A 10 13.399 11.177 -2.722 1.00 34.42 H new ATOM 0 HD2 LYS A 10 15.691 10.940 -2.487 1.00 34.44 H new ATOM 0 HD3 LYS A 10 15.982 10.929 -4.215 1.00 34.44 H new ATOM 0 HE2 LYS A 10 15.080 13.419 -2.722 1.00 22.14 H new ATOM 0 HE3 LYS A 10 16.770 13.007 -2.936 1.00 22.14 H new ATOM 0 HZ1 LYS A 10 16.606 14.108 -4.847 1.00 51.15 H new ATOM 0 HZ2 LYS A 10 15.749 12.774 -5.451 1.00 51.15 H new ATOM 0 HZ3 LYS A 10 14.909 14.109 -4.823 1.00 51.15 H new ATOM 155 N PHE A 11 15.756 8.930 -6.326 1.00 15.32 N ATOM 156 CA PHE A 11 17.134 8.737 -6.760 1.00 22.33 C ATOM 157 C PHE A 11 17.184 8.088 -8.140 1.00 30.42 C ATOM 158 O PHE A 11 17.469 8.747 -9.138 1.00 52.43 O ATOM 159 CB PHE A 11 17.893 7.873 -5.750 1.00 35.22 C ATOM 160 CG PHE A 11 18.119 8.553 -4.430 1.00 33.22 C ATOM 161 CD1 PHE A 11 19.247 9.329 -4.220 1.00 11.41 C ATOM 162 CD2 PHE A 11 17.203 8.416 -3.399 1.00 70.11 C ATOM 163 CE1 PHE A 11 19.458 9.955 -3.006 1.00 14.41 C ATOM 164 CE2 PHE A 11 17.408 9.040 -2.183 1.00 2.01 C ATOM 165 CZ PHE A 11 18.537 9.812 -1.987 1.00 34.44 C ATOM 0 H PHE A 11 15.327 8.106 -5.904 1.00 15.32 H new ATOM 0 HA PHE A 11 17.610 9.716 -6.821 1.00 22.33 H new ATOM 0 HB2 PHE A 11 17.338 6.950 -5.584 1.00 35.22 H new ATOM 0 HB3 PHE A 11 18.857 7.593 -6.175 1.00 35.22 H new ATOM 0 HD1 PHE A 11 19.970 9.446 -5.014 1.00 11.41 H new ATOM 0 HD2 PHE A 11 16.318 7.814 -3.548 1.00 70.11 H new ATOM 0 HE1 PHE A 11 20.343 10.556 -2.854 1.00 14.41 H new ATOM 0 HE2 PHE A 11 16.687 8.924 -1.387 1.00 2.01 H new ATOM 0 HZ PHE A 11 18.699 10.303 -1.039 1.00 34.44 H new ATOM 175 N GLY A 12 16.905 6.788 -8.187 1.00 11.42 N ATOM 176 CA GLY A 12 16.924 6.071 -9.448 1.00 32.30 C ATOM 177 C GLY A 12 16.799 4.571 -9.264 1.00 13.42 C ATOM 178 O GLY A 12 17.198 4.031 -8.233 1.00 23.33 O ATOM 0 H GLY A 12 16.666 6.220 -7.374 1.00 11.42 H new ATOM 0 HA2 GLY A 12 16.107 6.426 -10.077 1.00 32.30 H new ATOM 0 HA3 GLY A 12 17.852 6.293 -9.975 1.00 32.30 H new ATOM 182 N TRP A 13 16.241 3.899 -10.264 1.00 65.22 N ATOM 183 CA TRP A 13 16.063 2.452 -10.207 1.00 1.42 C ATOM 184 C TRP A 13 17.371 1.756 -9.847 1.00 42.44 C ATOM 185 O TRP A 13 17.464 1.030 -8.858 1.00 32.31 O ATOM 186 CB TRP A 13 15.544 1.928 -11.547 1.00 14.35 C ATOM 187 CG TRP A 13 14.202 1.268 -11.446 1.00 61.50 C ATOM 188 CD1 TRP A 13 13.171 1.366 -12.336 1.00 41.23 C ATOM 189 CD2 TRP A 13 13.747 0.408 -10.395 1.00 54.42 C ATOM 190 NE1 TRP A 13 12.102 0.620 -11.902 1.00 41.11 N ATOM 191 CE2 TRP A 13 12.430 0.022 -10.714 1.00 40.02 C ATOM 192 CE3 TRP A 13 14.323 -0.074 -9.217 1.00 42.12 C ATOM 193 CZ2 TRP A 13 11.683 -0.822 -9.896 1.00 44.14 C ATOM 194 CZ3 TRP A 13 13.581 -0.911 -8.406 1.00 72.25 C ATOM 195 CH2 TRP A 13 12.273 -1.279 -8.749 1.00 72.01 C ATOM 0 H TRP A 13 15.904 4.332 -11.124 1.00 65.22 H new ATOM 0 HA TRP A 13 15.331 2.232 -9.430 1.00 1.42 H new ATOM 0 HB2 TRP A 13 15.482 2.756 -12.253 1.00 14.35 H new ATOM 0 HB3 TRP A 13 16.262 1.216 -11.953 1.00 14.35 H new ATOM 0 HD1 TRP A 13 13.193 1.945 -13.247 1.00 41.23 H new ATOM 0 HE1 TRP A 13 11.209 0.527 -12.386 1.00 41.11 H new ATOM 0 HE3 TRP A 13 15.331 0.203 -8.945 1.00 42.12 H new ATOM 0 HZ2 TRP A 13 10.674 -1.106 -10.158 1.00 44.14 H new ATOM 0 HZ3 TRP A 13 14.016 -1.288 -7.492 1.00 72.25 H new ATOM 0 HH2 TRP A 13 11.720 -1.936 -8.095 1.00 72.01 H new ATOM 206 N PRO A 14 18.408 1.982 -10.668 1.00 51.20 N ATOM 207 CA PRO A 14 19.730 1.386 -10.456 1.00 21.14 C ATOM 208 C PRO A 14 20.440 1.969 -9.239 1.00 22.13 C ATOM 209 O PRO A 14 21.505 1.494 -8.843 1.00 63.24 O ATOM 210 CB PRO A 14 20.489 1.739 -11.737 1.00 55.15 C ATOM 211 CG PRO A 14 19.818 2.967 -12.248 1.00 52.33 C ATOM 212 CD PRO A 14 18.369 2.837 -11.866 1.00 42.42 C ATOM 0 HA PRO A 14 19.667 0.315 -10.263 1.00 21.14 H new ATOM 0 HB2 PRO A 14 21.545 1.920 -11.535 1.00 55.15 H new ATOM 0 HB3 PRO A 14 20.438 0.928 -12.464 1.00 55.15 H new ATOM 0 HG2 PRO A 14 20.258 3.863 -11.810 1.00 52.33 H new ATOM 0 HG3 PRO A 14 19.930 3.052 -13.329 1.00 52.33 H new ATOM 0 HD2 PRO A 14 17.921 3.807 -11.653 1.00 42.42 H new ATOM 0 HD3 PRO A 14 17.782 2.383 -12.665 1.00 42.42 H new ATOM 220 N ILE A 15 19.844 3.000 -8.649 1.00 20.50 N ATOM 221 CA ILE A 15 20.420 3.646 -7.476 1.00 34.50 C ATOM 222 C ILE A 15 19.837 3.069 -6.190 1.00 3.32 C ATOM 223 O ILE A 15 20.454 3.146 -5.127 1.00 40.41 O ATOM 224 CB ILE A 15 20.182 5.167 -7.497 1.00 74.05 C ATOM 225 CG1 ILE A 15 20.838 5.790 -8.731 1.00 52.41 C ATOM 226 CG2 ILE A 15 20.719 5.805 -6.225 1.00 40.23 C ATOM 227 CD1 ILE A 15 22.346 5.672 -8.738 1.00 52.31 C ATOM 0 H ILE A 15 18.963 3.406 -8.964 1.00 20.50 H new ATOM 0 HA ILE A 15 21.493 3.454 -7.505 1.00 34.50 H new ATOM 0 HB ILE A 15 19.109 5.352 -7.547 1.00 74.05 H new ATOM 0 HG12 ILE A 15 20.440 5.310 -9.625 1.00 52.41 H new ATOM 0 HG13 ILE A 15 20.564 6.844 -8.785 1.00 52.41 H new ATOM 0 HG21 ILE A 15 20.543 6.880 -6.255 1.00 40.23 H new ATOM 0 HG22 ILE A 15 20.210 5.378 -5.361 1.00 40.23 H new ATOM 0 HG23 ILE A 15 21.789 5.614 -6.146 1.00 40.23 H new ATOM 0 HD11 ILE A 15 22.743 6.135 -9.641 1.00 52.31 H new ATOM 0 HD12 ILE A 15 22.754 6.176 -7.862 1.00 52.31 H new ATOM 0 HD13 ILE A 15 22.629 4.620 -8.715 1.00 52.31 H new ATOM 239 N VAL A 16 18.646 2.490 -6.294 1.00 35.32 N ATOM 240 CA VAL A 16 17.980 1.897 -5.140 1.00 3.13 C ATOM 241 C VAL A 16 18.284 0.407 -5.036 1.00 22.34 C ATOM 242 O VAL A 16 18.267 -0.167 -3.947 1.00 34.54 O ATOM 243 CB VAL A 16 16.454 2.095 -5.208 1.00 44.15 C ATOM 244 CG1 VAL A 16 16.099 3.566 -5.057 1.00 3.34 C ATOM 245 CG2 VAL A 16 15.903 1.537 -6.512 1.00 24.00 C ATOM 0 H VAL A 16 18.122 2.419 -7.166 1.00 35.32 H new ATOM 0 HA VAL A 16 18.365 2.406 -4.257 1.00 3.13 H new ATOM 0 HB VAL A 16 15.997 1.549 -4.383 1.00 44.15 H new ATOM 0 HG11 VAL A 16 15.017 3.686 -5.108 1.00 3.34 H new ATOM 0 HG12 VAL A 16 16.460 3.931 -4.095 1.00 3.34 H new ATOM 0 HG13 VAL A 16 16.565 4.137 -5.860 1.00 3.34 H new ATOM 0 HG21 VAL A 16 14.824 1.685 -6.544 1.00 24.00 H new ATOM 0 HG22 VAL A 16 16.365 2.054 -7.353 1.00 24.00 H new ATOM 0 HG23 VAL A 16 16.125 0.472 -6.575 1.00 24.00 H new ATOM 255 N LYS A 17 18.563 -0.216 -6.176 1.00 4.51 N ATOM 256 CA LYS A 17 18.874 -1.640 -6.215 1.00 14.31 C ATOM 257 C LYS A 17 20.142 -1.942 -5.423 1.00 72.22 C ATOM 258 O LYS A 17 20.301 -3.035 -4.879 1.00 72.22 O ATOM 259 CB LYS A 17 19.040 -2.107 -7.663 1.00 33.04 C ATOM 260 CG LYS A 17 17.732 -2.500 -8.329 1.00 4.12 C ATOM 261 CD LYS A 17 17.879 -2.582 -9.839 1.00 32.31 C ATOM 262 CE LYS A 17 16.553 -2.904 -10.511 1.00 33.13 C ATOM 263 NZ LYS A 17 16.651 -2.833 -11.995 1.00 1.31 N ATOM 0 H LYS A 17 18.580 0.244 -7.086 1.00 4.51 H new ATOM 0 HA LYS A 17 18.045 -2.180 -5.758 1.00 14.31 H new ATOM 0 HB2 LYS A 17 19.508 -1.310 -8.242 1.00 33.04 H new ATOM 0 HB3 LYS A 17 19.720 -2.959 -7.686 1.00 33.04 H new ATOM 0 HG2 LYS A 17 17.400 -3.463 -7.942 1.00 4.12 H new ATOM 0 HG3 LYS A 17 16.961 -1.772 -8.076 1.00 4.12 H new ATOM 0 HD2 LYS A 17 18.261 -1.635 -10.220 1.00 32.31 H new ATOM 0 HD3 LYS A 17 18.612 -3.347 -10.093 1.00 32.31 H new ATOM 0 HE2 LYS A 17 16.229 -3.902 -10.216 1.00 33.13 H new ATOM 0 HE3 LYS A 17 15.791 -2.206 -10.164 1.00 33.13 H new ATOM 0 HZ1 LYS A 17 15.727 -3.059 -12.415 1.00 1.31 H new ATOM 0 HZ2 LYS A 17 16.935 -1.874 -12.279 1.00 1.31 H new ATOM 0 HZ3 LYS A 17 17.360 -3.517 -12.329 1.00 1.31 H new ATOM 277 N LYS A 18 21.042 -0.967 -5.361 1.00 51.22 N ATOM 278 CA LYS A 18 22.295 -1.127 -4.634 1.00 4.22 C ATOM 279 C LYS A 18 22.067 -1.033 -3.129 1.00 33.14 C ATOM 280 O LYS A 18 22.710 -1.735 -2.348 1.00 61.33 O ATOM 281 CB LYS A 18 23.304 -0.063 -5.074 1.00 71.43 C ATOM 282 CG LYS A 18 24.663 -0.201 -4.410 1.00 34.34 C ATOM 283 CD LYS A 18 25.732 0.575 -5.160 1.00 12.22 C ATOM 284 CE LYS A 18 27.117 0.309 -4.590 1.00 52.12 C ATOM 285 NZ LYS A 18 27.512 -1.119 -4.736 1.00 74.35 N ATOM 0 H LYS A 18 20.927 -0.057 -5.806 1.00 51.22 H new ATOM 0 HA LYS A 18 22.694 -2.115 -4.863 1.00 4.22 H new ATOM 0 HB2 LYS A 18 23.430 -0.119 -6.155 1.00 71.43 H new ATOM 0 HB3 LYS A 18 22.899 0.924 -4.851 1.00 71.43 H new ATOM 0 HG2 LYS A 18 24.605 0.158 -3.383 1.00 34.34 H new ATOM 0 HG3 LYS A 18 24.941 -1.254 -4.364 1.00 34.34 H new ATOM 0 HD2 LYS A 18 25.712 0.298 -6.214 1.00 12.22 H new ATOM 0 HD3 LYS A 18 25.514 1.642 -5.106 1.00 12.22 H new ATOM 0 HE2 LYS A 18 27.846 0.941 -5.097 1.00 52.12 H new ATOM 0 HE3 LYS A 18 27.135 0.585 -3.536 1.00 52.12 H new ATOM 0 HZ1 LYS A 18 28.538 -1.212 -4.593 1.00 74.35 H new ATOM 0 HZ2 LYS A 18 27.011 -1.692 -4.028 1.00 74.35 H new ATOM 0 HZ3 LYS A 18 27.264 -1.452 -5.689 1.00 74.35 H new ATOM 299 N TYR A 19 21.146 -0.163 -2.728 1.00 22.22 N ATOM 300 CA TYR A 19 20.834 0.022 -1.316 1.00 15.51 C ATOM 301 C TYR A 19 19.566 -0.736 -0.934 1.00 60.02 C ATOM 302 O TYR A 19 18.869 -0.367 0.011 1.00 54.31 O ATOM 303 CB TYR A 19 20.666 1.510 -1.000 1.00 73.24 C ATOM 304 CG TYR A 19 21.931 2.316 -1.190 1.00 20.51 C ATOM 305 CD1 TYR A 19 22.312 2.760 -2.450 1.00 3.51 C ATOM 306 CD2 TYR A 19 22.746 2.631 -0.110 1.00 33.04 C ATOM 307 CE1 TYR A 19 23.468 3.496 -2.628 1.00 51.30 C ATOM 308 CE2 TYR A 19 23.902 3.368 -0.278 1.00 61.52 C ATOM 309 CZ TYR A 19 24.259 3.798 -1.539 1.00 60.32 C ATOM 310 OH TYR A 19 25.411 4.530 -1.711 1.00 40.44 O ATOM 0 H TYR A 19 20.603 0.425 -3.361 1.00 22.22 H new ATOM 0 HA TYR A 19 21.664 -0.376 -0.732 1.00 15.51 H new ATOM 0 HB2 TYR A 19 19.884 1.922 -1.637 1.00 73.24 H new ATOM 0 HB3 TYR A 19 20.328 1.618 0.031 1.00 73.24 H new ATOM 0 HD1 TYR A 19 21.695 2.526 -3.305 1.00 3.51 H new ATOM 0 HD2 TYR A 19 22.471 2.294 0.878 1.00 33.04 H new ATOM 0 HE1 TYR A 19 23.751 3.833 -3.614 1.00 51.30 H new ATOM 0 HE2 TYR A 19 24.523 3.606 0.573 1.00 61.52 H new ATOM 0 HH TYR A 19 25.519 4.752 -2.659 1.00 40.44 H new ATOM 320 N TYR A 20 19.275 -1.799 -1.676 1.00 12.12 N ATOM 321 CA TYR A 20 18.091 -2.610 -1.418 1.00 12.22 C ATOM 322 C TYR A 20 18.329 -3.567 -0.254 1.00 62.00 C ATOM 323 O TYR A 20 17.412 -4.251 0.202 1.00 42.35 O ATOM 324 CB TYR A 20 17.704 -3.398 -2.670 1.00 61.22 C ATOM 325 CG TYR A 20 16.227 -3.345 -2.987 1.00 54.42 C ATOM 326 CD1 TYR A 20 15.277 -3.373 -1.973 1.00 2.40 C ATOM 327 CD2 TYR A 20 15.780 -3.267 -4.300 1.00 40.15 C ATOM 328 CE1 TYR A 20 13.926 -3.325 -2.258 1.00 2.53 C ATOM 329 CE2 TYR A 20 14.431 -3.217 -4.594 1.00 42.15 C ATOM 330 CZ TYR A 20 13.508 -3.246 -3.570 1.00 23.21 C ATOM 331 OH TYR A 20 12.164 -3.198 -3.859 1.00 33.13 O ATOM 0 H TYR A 20 19.843 -2.119 -2.461 1.00 12.12 H new ATOM 0 HA TYR A 20 17.274 -1.940 -1.152 1.00 12.22 H new ATOM 0 HB2 TYR A 20 18.264 -3.010 -3.521 1.00 61.22 H new ATOM 0 HB3 TYR A 20 18.002 -4.438 -2.541 1.00 61.22 H new ATOM 0 HD1 TYR A 20 15.600 -3.433 -0.944 1.00 2.40 H new ATOM 0 HD2 TYR A 20 16.500 -3.245 -5.105 1.00 40.15 H new ATOM 0 HE1 TYR A 20 13.201 -3.349 -1.458 1.00 2.53 H new ATOM 0 HE2 TYR A 20 14.101 -3.156 -5.621 1.00 42.15 H new ATOM 0 HH TYR A 20 12.040 -3.143 -4.830 1.00 33.13 H new ATOM 341 N LYS A 21 19.568 -3.610 0.224 1.00 63.03 N ATOM 342 CA LYS A 21 19.930 -4.481 1.336 1.00 43.23 C ATOM 343 C LYS A 21 19.864 -3.728 2.660 1.00 10.35 C ATOM 344 O LYS A 21 20.411 -4.177 3.667 1.00 14.24 O ATOM 345 CB LYS A 21 21.337 -5.048 1.129 1.00 34.13 C ATOM 346 CG LYS A 21 21.560 -5.631 -0.255 1.00 70.42 C ATOM 347 CD LYS A 21 20.680 -6.846 -0.497 1.00 73.12 C ATOM 348 CE LYS A 21 21.263 -8.094 0.147 1.00 62.54 C ATOM 349 NZ LYS A 21 22.502 -8.547 -0.544 1.00 24.20 N ATOM 0 H LYS A 21 20.339 -3.051 -0.142 1.00 63.03 H new ATOM 0 HA LYS A 21 19.215 -5.303 1.369 1.00 43.23 H new ATOM 0 HB2 LYS A 21 22.067 -4.258 1.303 1.00 34.13 H new ATOM 0 HB3 LYS A 21 21.521 -5.822 1.874 1.00 34.13 H new ATOM 0 HG2 LYS A 21 21.349 -4.872 -1.009 1.00 70.42 H new ATOM 0 HG3 LYS A 21 22.607 -5.911 -0.368 1.00 70.42 H new ATOM 0 HD2 LYS A 21 19.683 -6.660 -0.096 1.00 73.12 H new ATOM 0 HD3 LYS A 21 20.568 -7.007 -1.569 1.00 73.12 H new ATOM 0 HE2 LYS A 21 21.485 -7.892 1.195 1.00 62.54 H new ATOM 0 HE3 LYS A 21 20.522 -8.893 0.126 1.00 62.54 H new ATOM 0 HZ1 LYS A 21 22.699 -9.536 -0.291 1.00 24.20 H new ATOM 0 HZ2 LYS A 21 22.373 -8.472 -1.573 1.00 24.20 H new ATOM 0 HZ3 LYS A 21 23.301 -7.949 -0.251 1.00 24.20 H new ATOM 363 N GLN A 22 19.190 -2.582 2.652 1.00 62.04 N ATOM 364 CA GLN A 22 19.052 -1.768 3.853 1.00 24.05 C ATOM 365 C GLN A 22 17.689 -1.085 3.895 1.00 24.22 C ATOM 366 O GLN A 22 16.982 -1.152 4.901 1.00 52.42 O ATOM 367 CB GLN A 22 20.164 -0.719 3.914 1.00 12.25 C ATOM 368 CG GLN A 22 21.545 -1.309 4.148 1.00 43.34 C ATOM 369 CD GLN A 22 22.363 -0.505 5.139 1.00 44.10 C ATOM 370 OE1 GLN A 22 23.409 0.047 4.795 1.00 2.05 O ATOM 371 NE2 GLN A 22 21.890 -0.435 6.378 1.00 44.52 N ATOM 0 H GLN A 22 18.731 -2.197 1.827 1.00 62.04 H new ATOM 0 HA GLN A 22 19.135 -2.426 4.718 1.00 24.05 H new ATOM 0 HB2 GLN A 22 20.172 -0.156 2.981 1.00 12.25 H new ATOM 0 HB3 GLN A 22 19.941 -0.011 4.712 1.00 12.25 H new ATOM 0 HG2 GLN A 22 21.442 -2.331 4.512 1.00 43.34 H new ATOM 0 HG3 GLN A 22 22.079 -1.361 3.199 1.00 43.34 H new ATOM 0 HE21 GLN A 22 21.019 -0.908 6.619 1.00 44.52 H new ATOM 0 HE22 GLN A 22 22.398 0.092 7.089 1.00 44.52 H new ATOM 380 N ILE A 23 17.328 -0.429 2.798 1.00 71.44 N ATOM 381 CA ILE A 23 16.049 0.265 2.709 1.00 23.23 C ATOM 382 C ILE A 23 14.897 -0.653 3.102 1.00 30.33 C ATOM 383 O ILE A 23 14.245 -0.445 4.125 1.00 2.11 O ATOM 384 CB ILE A 23 15.799 0.805 1.289 1.00 51.10 C ATOM 385 CG1 ILE A 23 16.907 1.781 0.888 1.00 23.12 C ATOM 386 CG2 ILE A 23 14.438 1.480 1.211 1.00 12.34 C ATOM 387 CD1 ILE A 23 17.077 1.921 -0.608 1.00 70.03 C ATOM 0 H ILE A 23 17.903 -0.363 1.958 1.00 71.44 H new ATOM 0 HA ILE A 23 16.096 1.103 3.404 1.00 23.23 H new ATOM 0 HB ILE A 23 15.808 -0.032 0.591 1.00 51.10 H new ATOM 0 HG12 ILE A 23 16.689 2.760 1.314 1.00 23.12 H new ATOM 0 HG13 ILE A 23 17.849 1.447 1.323 1.00 23.12 H new ATOM 0 HG21 ILE A 23 14.276 1.857 0.201 1.00 12.34 H new ATOM 0 HG22 ILE A 23 13.659 0.759 1.459 1.00 12.34 H new ATOM 0 HG23 ILE A 23 14.402 2.309 1.917 1.00 12.34 H new ATOM 0 HD11 ILE A 23 17.879 2.628 -0.818 1.00 70.03 H new ATOM 0 HD12 ILE A 23 17.326 0.951 -1.038 1.00 70.03 H new ATOM 0 HD13 ILE A 23 16.148 2.285 -1.047 1.00 70.03 H new ATOM 399 N MET A 24 14.653 -1.671 2.283 1.00 31.13 N ATOM 400 CA MET A 24 13.581 -2.624 2.547 1.00 13.32 C ATOM 401 C MET A 24 13.764 -3.285 3.910 1.00 41.05 C ATOM 402 O MET A 24 12.804 -3.768 4.509 1.00 72.05 O ATOM 403 CB MET A 24 13.536 -3.690 1.451 1.00 30.44 C ATOM 404 CG MET A 24 14.635 -4.733 1.573 1.00 24.01 C ATOM 405 SD MET A 24 14.637 -5.904 0.202 1.00 44.44 S ATOM 406 CE MET A 24 15.769 -7.147 0.819 1.00 2.22 C ATOM 0 H MET A 24 15.183 -1.857 1.431 1.00 31.13 H new ATOM 0 HA MET A 24 12.637 -2.079 2.552 1.00 13.32 H new ATOM 0 HB2 MET A 24 12.568 -4.189 1.481 1.00 30.44 H new ATOM 0 HB3 MET A 24 13.614 -3.203 0.479 1.00 30.44 H new ATOM 0 HG2 MET A 24 15.602 -4.232 1.619 1.00 24.01 H new ATOM 0 HG3 MET A 24 14.512 -5.277 2.510 1.00 24.01 H new ATOM 0 HE1 MET A 24 15.875 -7.942 0.080 1.00 2.22 H new ATOM 0 HE2 MET A 24 16.742 -6.693 1.005 1.00 2.22 H new ATOM 0 HE3 MET A 24 15.380 -7.564 1.748 1.00 2.22 H new ATOM 416 N GLN A 25 15.002 -3.303 4.392 1.00 45.31 N ATOM 417 CA GLN A 25 15.310 -3.906 5.683 1.00 3.11 C ATOM 418 C GLN A 25 14.939 -2.966 6.825 1.00 33.24 C ATOM 419 O GLN A 25 14.779 -3.395 7.969 1.00 52.35 O ATOM 420 CB GLN A 25 16.796 -4.262 5.762 1.00 12.24 C ATOM 421 CG GLN A 25 17.165 -5.059 7.003 1.00 2.32 C ATOM 422 CD GLN A 25 17.539 -4.173 8.176 1.00 61.34 C ATOM 423 OE1 GLN A 25 16.949 -4.267 9.252 1.00 15.30 O ATOM 424 NE2 GLN A 25 18.525 -3.307 7.973 1.00 71.12 N ATOM 0 H GLN A 25 15.808 -2.907 3.908 1.00 45.31 H new ATOM 0 HA GLN A 25 14.720 -4.817 5.780 1.00 3.11 H new ATOM 0 HB2 GLN A 25 17.071 -4.835 4.877 1.00 12.24 H new ATOM 0 HB3 GLN A 25 17.383 -3.344 5.742 1.00 12.24 H new ATOM 0 HG2 GLN A 25 16.325 -5.694 7.285 1.00 2.32 H new ATOM 0 HG3 GLN A 25 18.000 -5.720 6.771 1.00 2.32 H new ATOM 0 HE21 GLN A 25 18.986 -3.263 7.064 1.00 71.12 H new ATOM 0 HE22 GLN A 25 18.821 -2.686 8.726 1.00 71.12 H new ATOM 433 N PHE A 26 14.803 -1.683 6.509 1.00 41.32 N ATOM 434 CA PHE A 26 14.452 -0.682 7.509 1.00 13.52 C ATOM 435 C PHE A 26 12.939 -0.498 7.587 1.00 32.20 C ATOM 436 O PHE A 26 12.363 -0.463 8.675 1.00 75.04 O ATOM 437 CB PHE A 26 15.122 0.654 7.182 1.00 4.22 C ATOM 438 CG PHE A 26 16.604 0.657 7.427 1.00 64.43 C ATOM 439 CD1 PHE A 26 17.130 0.099 8.581 1.00 63.21 C ATOM 440 CD2 PHE A 26 17.472 1.216 6.502 1.00 34.11 C ATOM 441 CE1 PHE A 26 18.493 0.100 8.809 1.00 45.45 C ATOM 442 CE2 PHE A 26 18.836 1.220 6.724 1.00 11.01 C ATOM 443 CZ PHE A 26 19.347 0.661 7.879 1.00 64.55 C ATOM 0 H PHE A 26 14.931 -1.312 5.568 1.00 41.32 H new ATOM 0 HA PHE A 26 14.809 -1.033 8.477 1.00 13.52 H new ATOM 0 HB2 PHE A 26 14.934 0.899 6.137 1.00 4.22 H new ATOM 0 HB3 PHE A 26 14.661 1.439 7.782 1.00 4.22 H new ATOM 0 HD1 PHE A 26 16.467 -0.342 9.311 1.00 63.21 H new ATOM 0 HD2 PHE A 26 17.078 1.654 5.597 1.00 34.11 H new ATOM 0 HE1 PHE A 26 18.890 -0.337 9.713 1.00 45.45 H new ATOM 0 HE2 PHE A 26 19.501 1.660 5.996 1.00 11.01 H new ATOM 0 HZ PHE A 26 20.413 0.662 8.055 1.00 64.55 H new ATOM 453 N ILE A 27 12.303 -0.381 6.426 1.00 34.54 N ATOM 454 CA ILE A 27 10.857 -0.202 6.363 1.00 65.34 C ATOM 455 C ILE A 27 10.131 -1.332 7.085 1.00 41.03 C ATOM 456 O ILE A 27 8.992 -1.173 7.520 1.00 35.02 O ATOM 457 CB ILE A 27 10.362 -0.137 4.906 1.00 60.02 C ATOM 458 CG1 ILE A 27 10.523 -1.499 4.228 1.00 62.21 C ATOM 459 CG2 ILE A 27 11.118 0.936 4.137 1.00 50.21 C ATOM 460 CD1 ILE A 27 9.261 -2.333 4.239 1.00 22.04 C ATOM 0 H ILE A 27 12.765 -0.407 5.517 1.00 34.54 H new ATOM 0 HA ILE A 27 10.634 0.744 6.857 1.00 65.34 H new ATOM 0 HB ILE A 27 9.304 0.123 4.909 1.00 60.02 H new ATOM 0 HG12 ILE A 27 10.839 -1.347 3.196 1.00 62.21 H new ATOM 0 HG13 ILE A 27 11.319 -2.052 4.727 1.00 62.21 H new ATOM 0 HG21 ILE A 27 10.757 0.970 3.109 1.00 50.21 H new ATOM 0 HG22 ILE A 27 10.957 1.905 4.610 1.00 50.21 H new ATOM 0 HG23 ILE A 27 12.183 0.704 4.140 1.00 50.21 H new ATOM 0 HD11 ILE A 27 9.449 -3.284 3.742 1.00 22.04 H new ATOM 0 HD12 ILE A 27 8.955 -2.516 5.269 1.00 22.04 H new ATOM 0 HD13 ILE A 27 8.468 -1.800 3.714 1.00 22.04 H new ATOM 472 N GLY A 28 10.800 -2.474 7.210 1.00 63.24 N ATOM 473 CA GLY A 28 10.204 -3.614 7.881 1.00 13.14 C ATOM 474 C GLY A 28 10.417 -3.579 9.382 1.00 72.33 C ATOM 475 O GLY A 28 10.130 -4.553 10.078 1.00 42.32 O ATOM 0 H GLY A 28 11.745 -2.630 6.858 1.00 63.24 H new ATOM 0 HA2 GLY A 28 9.135 -3.639 7.669 1.00 13.14 H new ATOM 0 HA3 GLY A 28 10.630 -4.533 7.478 1.00 13.14 H new ATOM 479 N GLU A 29 10.923 -2.456 9.880 1.00 14.45 N ATOM 480 CA GLU A 29 11.176 -2.300 11.308 1.00 20.40 C ATOM 481 C GLU A 29 10.271 -1.228 11.908 1.00 42.23 C ATOM 482 O GLU A 29 9.437 -1.513 12.765 1.00 14.24 O ATOM 483 CB GLU A 29 12.643 -1.940 11.552 1.00 20.40 C ATOM 484 CG GLU A 29 12.944 -1.553 12.990 1.00 14.31 C ATOM 485 CD GLU A 29 14.028 -2.412 13.611 1.00 13.35 C ATOM 486 OE1 GLU A 29 15.219 -2.077 13.442 1.00 10.33 O ATOM 487 OE2 GLU A 29 13.686 -3.418 14.266 1.00 34.32 O ATOM 0 H GLU A 29 11.166 -1.641 9.317 1.00 14.45 H new ATOM 0 HA GLU A 29 10.956 -3.250 11.795 1.00 20.40 H new ATOM 0 HB2 GLU A 29 13.268 -2.789 11.275 1.00 20.40 H new ATOM 0 HB3 GLU A 29 12.919 -1.114 10.897 1.00 20.40 H new ATOM 0 HG2 GLU A 29 13.250 -0.507 13.024 1.00 14.31 H new ATOM 0 HG3 GLU A 29 12.034 -1.638 13.583 1.00 14.31 H new ATOM 494 N GLY A 30 10.444 0.008 11.449 1.00 3.44 N ATOM 495 CA GLY A 30 9.638 1.105 11.952 1.00 52.45 C ATOM 496 C GLY A 30 10.250 2.459 11.652 1.00 54.43 C ATOM 497 O GLY A 30 10.322 3.323 12.526 1.00 33.43 O ATOM 0 H GLY A 30 11.128 0.269 10.738 1.00 3.44 H new ATOM 0 HA2 GLY A 30 8.643 1.053 11.510 1.00 52.45 H new ATOM 0 HA3 GLY A 30 9.514 0.996 13.029 1.00 52.45 H new ATOM 501 N TRP A 31 10.693 2.645 10.414 1.00 54.34 N ATOM 502 CA TRP A 31 11.303 3.904 10.001 1.00 3.14 C ATOM 503 C TRP A 31 10.240 4.912 9.579 1.00 44.13 C ATOM 504 O TRP A 31 9.045 4.627 9.635 1.00 54.21 O ATOM 505 CB TRP A 31 12.284 3.666 8.852 1.00 3.52 C ATOM 506 CG TRP A 31 13.641 3.226 9.311 1.00 4.02 C ATOM 507 CD1 TRP A 31 13.921 2.237 10.211 1.00 45.24 C ATOM 508 CD2 TRP A 31 14.902 3.761 8.894 1.00 24.24 C ATOM 509 NE1 TRP A 31 15.281 2.125 10.378 1.00 53.10 N ATOM 510 CE2 TRP A 31 15.905 3.048 9.581 1.00 73.10 C ATOM 511 CE3 TRP A 31 15.283 4.771 8.007 1.00 75.24 C ATOM 512 CZ2 TRP A 31 17.260 3.315 9.407 1.00 50.51 C ATOM 513 CZ3 TRP A 31 16.628 5.035 7.835 1.00 10.31 C ATOM 514 CH2 TRP A 31 17.604 4.310 8.532 1.00 74.34 C ATOM 0 H TRP A 31 10.641 1.940 9.678 1.00 54.34 H new ATOM 0 HA TRP A 31 11.845 4.313 10.853 1.00 3.14 H new ATOM 0 HB2 TRP A 31 11.872 2.911 8.183 1.00 3.52 H new ATOM 0 HB3 TRP A 31 12.384 4.584 8.273 1.00 3.52 H new ATOM 0 HD1 TRP A 31 13.183 1.632 10.717 1.00 45.24 H new ATOM 0 HE1 TRP A 31 15.750 1.462 10.995 1.00 53.10 H new ATOM 0 HE3 TRP A 31 14.539 5.336 7.465 1.00 75.24 H new ATOM 0 HZ2 TRP A 31 18.013 2.757 9.943 1.00 50.51 H new ATOM 0 HZ3 TRP A 31 16.933 5.814 7.151 1.00 10.31 H new ATOM 0 HH2 TRP A 31 18.647 4.541 8.376 1.00 74.34 H new ATOM 525 N ALA A 32 10.684 6.091 9.155 1.00 2.13 N ATOM 526 CA ALA A 32 9.770 7.140 8.721 1.00 43.21 C ATOM 527 C ALA A 32 9.605 7.132 7.205 1.00 64.30 C ATOM 528 O ALA A 32 10.043 6.200 6.529 1.00 1.10 O ATOM 529 CB ALA A 32 10.265 8.500 9.192 1.00 21.33 C ATOM 0 H ALA A 32 11.671 6.343 9.103 1.00 2.13 H new ATOM 0 HA ALA A 32 8.795 6.945 9.168 1.00 43.21 H new ATOM 0 HB1 ALA A 32 9.573 9.274 8.861 1.00 21.33 H new ATOM 0 HB2 ALA A 32 10.325 8.508 10.280 1.00 21.33 H new ATOM 0 HB3 ALA A 32 11.252 8.693 8.773 1.00 21.33 H new ATOM 535 N ILE A 33 8.972 8.174 6.678 1.00 75.54 N ATOM 536 CA ILE A 33 8.750 8.285 5.241 1.00 13.13 C ATOM 537 C ILE A 33 9.754 9.238 4.602 1.00 1.13 C ATOM 538 O ILE A 33 9.859 9.317 3.379 1.00 14.01 O ATOM 539 CB ILE A 33 7.324 8.775 4.928 1.00 35.22 C ATOM 540 CG1 ILE A 33 7.037 8.655 3.430 1.00 0.00 C ATOM 541 CG2 ILE A 33 7.143 10.212 5.394 1.00 34.44 C ATOM 542 CD1 ILE A 33 5.562 8.619 3.098 1.00 53.42 C ATOM 0 H ILE A 33 8.604 8.953 7.224 1.00 75.54 H new ATOM 0 HA ILE A 33 8.883 7.287 4.823 1.00 13.13 H new ATOM 0 HB ILE A 33 6.614 8.147 5.466 1.00 35.22 H new ATOM 0 HG12 ILE A 33 7.497 9.496 2.912 1.00 0.00 H new ATOM 0 HG13 ILE A 33 7.509 7.749 3.049 1.00 0.00 H new ATOM 0 HG21 ILE A 33 6.130 10.544 5.166 1.00 34.44 H new ATOM 0 HG22 ILE A 33 7.310 10.269 6.470 1.00 34.44 H new ATOM 0 HG23 ILE A 33 7.859 10.854 4.881 1.00 34.44 H new ATOM 0 HD11 ILE A 33 5.434 8.533 2.019 1.00 53.42 H new ATOM 0 HD12 ILE A 33 5.100 7.762 3.588 1.00 53.42 H new ATOM 0 HD13 ILE A 33 5.088 9.536 3.448 1.00 53.42 H new ATOM 554 N ASN A 34 10.493 9.959 5.440 1.00 54.34 N ATOM 555 CA ASN A 34 11.491 10.907 4.957 1.00 75.24 C ATOM 556 C ASN A 34 12.875 10.562 5.498 1.00 14.41 C ATOM 557 O ASN A 34 13.774 11.403 5.515 1.00 11.24 O ATOM 558 CB ASN A 34 11.111 12.332 5.365 1.00 71.32 C ATOM 559 CG ASN A 34 10.077 12.942 4.439 1.00 53.32 C ATOM 560 OD1 ASN A 34 9.179 12.254 3.954 1.00 55.25 O ATOM 561 ND2 ASN A 34 10.199 14.241 4.189 1.00 24.24 N ATOM 0 H ASN A 34 10.419 9.905 6.456 1.00 54.34 H new ATOM 0 HA ASN A 34 11.520 10.844 3.869 1.00 75.24 H new ATOM 0 HB2 ASN A 34 10.723 12.324 6.384 1.00 71.32 H new ATOM 0 HB3 ASN A 34 12.004 12.956 5.369 1.00 71.32 H new ATOM 0 HD21 ASN A 34 9.532 14.707 3.573 1.00 24.24 H new ATOM 0 HD22 ASN A 34 10.959 14.773 4.613 1.00 24.24 H new ATOM 568 N LYS A 35 13.039 9.320 5.939 1.00 31.13 N ATOM 569 CA LYS A 35 14.313 8.862 6.480 1.00 61.40 C ATOM 570 C LYS A 35 15.141 8.163 5.405 1.00 15.55 C ATOM 571 O LYS A 35 16.263 8.574 5.109 1.00 22.24 O ATOM 572 CB LYS A 35 14.079 7.911 7.656 1.00 1.14 C ATOM 573 CG LYS A 35 13.727 8.622 8.952 1.00 73.33 C ATOM 574 CD LYS A 35 14.957 8.855 9.812 1.00 21.03 C ATOM 575 CE LYS A 35 14.589 9.463 11.157 1.00 5.11 C ATOM 576 NZ LYS A 35 14.105 8.433 12.118 1.00 41.44 N ATOM 0 H LYS A 35 12.305 8.612 5.932 1.00 31.13 H new ATOM 0 HA LYS A 35 14.865 9.734 6.830 1.00 61.40 H new ATOM 0 HB2 LYS A 35 13.275 7.221 7.400 1.00 1.14 H new ATOM 0 HB3 LYS A 35 14.976 7.312 7.812 1.00 1.14 H new ATOM 0 HG2 LYS A 35 13.253 9.577 8.727 1.00 73.33 H new ATOM 0 HG3 LYS A 35 13.000 8.029 9.508 1.00 73.33 H new ATOM 0 HD2 LYS A 35 15.477 7.910 9.969 1.00 21.03 H new ATOM 0 HD3 LYS A 35 15.648 9.516 9.289 1.00 21.03 H new ATOM 0 HE2 LYS A 35 15.458 9.971 11.576 1.00 5.11 H new ATOM 0 HE3 LYS A 35 13.816 10.218 11.015 1.00 5.11 H new ATOM 0 HZ1 LYS A 35 13.865 8.887 13.022 1.00 41.44 H new ATOM 0 HZ2 LYS A 35 13.261 7.966 11.730 1.00 41.44 H new ATOM 0 HZ3 LYS A 35 14.851 7.726 12.274 1.00 41.44 H new ATOM 590 N ILE A 36 14.579 7.109 4.825 1.00 73.33 N ATOM 591 CA ILE A 36 15.264 6.356 3.781 1.00 3.34 C ATOM 592 C ILE A 36 15.813 7.285 2.704 1.00 55.44 C ATOM 593 O ILE A 36 16.865 7.023 2.120 1.00 32.05 O ATOM 594 CB ILE A 36 14.329 5.323 3.126 1.00 42.14 C ATOM 595 CG1 ILE A 36 12.959 5.946 2.849 1.00 22.32 C ATOM 596 CG2 ILE A 36 14.190 4.096 4.014 1.00 71.10 C ATOM 597 CD1 ILE A 36 12.056 5.070 2.009 1.00 41.31 C ATOM 0 H ILE A 36 13.651 6.756 5.060 1.00 73.33 H new ATOM 0 HA ILE A 36 16.091 5.832 4.260 1.00 3.34 H new ATOM 0 HB ILE A 36 14.764 5.012 2.176 1.00 42.14 H new ATOM 0 HG12 ILE A 36 12.466 6.157 3.798 1.00 22.32 H new ATOM 0 HG13 ILE A 36 13.099 6.901 2.343 1.00 22.32 H new ATOM 0 HG21 ILE A 36 13.526 3.375 3.537 1.00 71.10 H new ATOM 0 HG22 ILE A 36 15.170 3.643 4.164 1.00 71.10 H new ATOM 0 HG23 ILE A 36 13.774 4.390 4.978 1.00 71.10 H new ATOM 0 HD11 ILE A 36 11.103 5.575 1.853 1.00 41.31 H new ATOM 0 HD12 ILE A 36 12.528 4.879 1.045 1.00 41.31 H new ATOM 0 HD13 ILE A 36 11.886 4.124 2.523 1.00 41.31 H new ATOM 609 N ILE A 37 15.093 8.372 2.445 1.00 3.45 N ATOM 610 CA ILE A 37 15.509 9.342 1.440 1.00 44.11 C ATOM 611 C ILE A 37 16.865 9.948 1.788 1.00 14.35 C ATOM 612 O ILE A 37 17.829 9.813 1.035 1.00 12.11 O ATOM 613 CB ILE A 37 14.477 10.475 1.289 1.00 73.44 C ATOM 614 CG1 ILE A 37 13.114 9.902 0.893 1.00 11.15 C ATOM 615 CG2 ILE A 37 14.950 11.489 0.258 1.00 21.13 C ATOM 616 CD1 ILE A 37 11.981 10.896 1.023 1.00 34.53 C ATOM 0 H ILE A 37 14.219 8.603 2.917 1.00 3.45 H new ATOM 0 HA ILE A 37 15.586 8.803 0.495 1.00 44.11 H new ATOM 0 HB ILE A 37 14.373 10.983 2.248 1.00 73.44 H new ATOM 0 HG12 ILE A 37 13.162 9.551 -0.138 1.00 11.15 H new ATOM 0 HG13 ILE A 37 12.899 9.034 1.516 1.00 11.15 H new ATOM 0 HG21 ILE A 37 14.210 12.283 0.163 1.00 21.13 H new ATOM 0 HG22 ILE A 37 15.901 11.916 0.577 1.00 21.13 H new ATOM 0 HG23 ILE A 37 15.079 10.995 -0.705 1.00 21.13 H new ATOM 0 HD11 ILE A 37 11.045 10.422 0.726 1.00 34.53 H new ATOM 0 HD12 ILE A 37 11.906 11.229 2.058 1.00 34.53 H new ATOM 0 HD13 ILE A 37 12.174 11.754 0.379 1.00 34.53 H new ATOM 628 N ASP A 38 16.931 10.615 2.936 1.00 53.05 N ATOM 629 CA ASP A 38 18.169 11.240 3.386 1.00 32.14 C ATOM 630 C ASP A 38 19.235 10.188 3.673 1.00 24.34 C ATOM 631 O ASP A 38 20.432 10.465 3.591 1.00 20.45 O ATOM 632 CB ASP A 38 17.914 12.081 4.638 1.00 22.23 C ATOM 633 CG ASP A 38 17.501 13.501 4.307 1.00 14.34 C ATOM 634 OD1 ASP A 38 18.381 14.304 3.933 1.00 41.11 O ATOM 635 OD2 ASP A 38 16.296 13.810 4.422 1.00 2.02 O ATOM 0 H ASP A 38 16.142 10.736 3.571 1.00 53.05 H new ATOM 0 HA ASP A 38 18.531 11.889 2.589 1.00 32.14 H new ATOM 0 HB2 ASP A 38 17.135 11.609 5.237 1.00 22.23 H new ATOM 0 HB3 ASP A 38 18.817 12.101 5.249 1.00 22.23 H new ATOM 640 N TRP A 39 18.793 8.982 4.011 1.00 63.22 N ATOM 641 CA TRP A 39 19.711 7.888 4.311 1.00 15.24 C ATOM 642 C TRP A 39 20.507 7.490 3.074 1.00 72.13 C ATOM 643 O TRP A 39 21.645 7.032 3.178 1.00 43.41 O ATOM 644 CB TRP A 39 18.939 6.681 4.847 1.00 21.01 C ATOM 645 CG TRP A 39 19.828 5.580 5.340 1.00 32.55 C ATOM 646 CD1 TRP A 39 20.331 5.436 6.602 1.00 64.43 C ATOM 647 CD2 TRP A 39 20.319 4.470 4.581 1.00 20.41 C ATOM 648 NE1 TRP A 39 21.106 4.303 6.672 1.00 22.11 N ATOM 649 CE2 TRP A 39 21.114 3.692 5.446 1.00 11.21 C ATOM 650 CE3 TRP A 39 20.163 4.056 3.256 1.00 63.45 C ATOM 651 CZ2 TRP A 39 21.750 2.527 5.026 1.00 2.20 C ATOM 652 CZ3 TRP A 39 20.796 2.899 2.840 1.00 13.31 C ATOM 653 CH2 TRP A 39 21.581 2.146 3.723 1.00 75.51 C ATOM 0 H TRP A 39 17.806 8.737 4.084 1.00 63.22 H new ATOM 0 HA TRP A 39 20.410 8.232 5.074 1.00 15.24 H new ATOM 0 HB2 TRP A 39 18.290 7.006 5.660 1.00 21.01 H new ATOM 0 HB3 TRP A 39 18.294 6.292 4.059 1.00 21.01 H new ATOM 0 HD1 TRP A 39 20.147 6.113 7.423 1.00 64.43 H new ATOM 0 HE1 TRP A 39 21.596 3.971 7.503 1.00 22.11 H new ATOM 0 HE3 TRP A 39 19.559 4.629 2.569 1.00 63.45 H new ATOM 0 HZ2 TRP A 39 22.355 1.945 5.705 1.00 2.20 H new ATOM 0 HZ3 TRP A 39 20.683 2.570 1.817 1.00 13.31 H new ATOM 0 HH2 TRP A 39 22.062 1.247 3.368 1.00 75.51 H new ATOM 664 N ILE A 40 19.902 7.667 1.904 1.00 72.30 N ATOM 665 CA ILE A 40 20.556 7.326 0.647 1.00 44.52 C ATOM 666 C ILE A 40 21.272 8.536 0.055 1.00 62.21 C ATOM 667 O ILE A 40 22.293 8.399 -0.619 1.00 63.42 O ATOM 668 CB ILE A 40 19.548 6.785 -0.384 1.00 44.22 C ATOM 669 CG1 ILE A 40 18.833 5.551 0.169 1.00 62.13 C ATOM 670 CG2 ILE A 40 20.254 6.454 -1.691 1.00 54.51 C ATOM 671 CD1 ILE A 40 17.552 5.217 -0.563 1.00 21.52 C ATOM 0 H ILE A 40 18.960 8.045 1.801 1.00 72.30 H new ATOM 0 HA ILE A 40 21.286 6.548 0.872 1.00 44.52 H new ATOM 0 HB ILE A 40 18.803 7.555 -0.581 1.00 44.22 H new ATOM 0 HG12 ILE A 40 19.507 4.696 0.115 1.00 62.13 H new ATOM 0 HG13 ILE A 40 18.608 5.713 1.223 1.00 62.13 H new ATOM 0 HG21 ILE A 40 19.529 6.073 -2.410 1.00 54.51 H new ATOM 0 HG22 ILE A 40 20.722 7.354 -2.090 1.00 54.51 H new ATOM 0 HG23 ILE A 40 21.018 5.698 -1.511 1.00 54.51 H new ATOM 0 HD11 ILE A 40 17.099 4.331 -0.118 1.00 21.52 H new ATOM 0 HD12 ILE A 40 16.860 6.056 -0.487 1.00 21.52 H new ATOM 0 HD13 ILE A 40 17.773 5.023 -1.613 1.00 21.52 H new ATOM 683 N LYS A 41 20.731 9.722 0.313 1.00 71.53 N ATOM 684 CA LYS A 41 21.318 10.957 -0.191 1.00 43.21 C ATOM 685 C LYS A 41 22.645 11.251 0.501 1.00 24.42 C ATOM 686 O LYS A 41 23.597 11.715 -0.128 1.00 33.41 O ATOM 687 CB LYS A 41 20.353 12.127 0.016 1.00 22.44 C ATOM 688 CG LYS A 41 20.290 13.080 -1.164 1.00 72.14 C ATOM 689 CD LYS A 41 21.142 14.316 -0.930 1.00 21.23 C ATOM 690 CE LYS A 41 20.518 15.234 0.110 1.00 23.34 C ATOM 691 NZ LYS A 41 21.542 15.815 1.022 1.00 11.04 N ATOM 0 H LYS A 41 19.886 9.853 0.869 1.00 71.53 H new ATOM 0 HA LYS A 41 21.504 10.832 -1.258 1.00 43.21 H new ATOM 0 HB2 LYS A 41 19.355 11.734 0.208 1.00 22.44 H new ATOM 0 HB3 LYS A 41 20.654 12.682 0.905 1.00 22.44 H new ATOM 0 HG2 LYS A 41 20.630 12.568 -2.064 1.00 72.14 H new ATOM 0 HG3 LYS A 41 19.256 13.378 -1.337 1.00 72.14 H new ATOM 0 HD2 LYS A 41 22.137 14.016 -0.602 1.00 21.23 H new ATOM 0 HD3 LYS A 41 21.265 14.857 -1.868 1.00 21.23 H new ATOM 0 HE2 LYS A 41 19.980 16.038 -0.392 1.00 23.34 H new ATOM 0 HE3 LYS A 41 19.786 14.677 0.694 1.00 23.34 H new ATOM 0 HZ1 LYS A 41 21.077 16.435 1.716 1.00 11.04 H new ATOM 0 HZ2 LYS A 41 22.038 15.049 1.520 1.00 11.04 H new ATOM 0 HZ3 LYS A 41 22.226 16.368 0.468 1.00 11.04 H new ATOM 705 N LYS A 42 22.703 10.976 1.800 1.00 64.11 N ATOM 706 CA LYS A 42 23.915 11.207 2.578 1.00 14.41 C ATOM 707 C LYS A 42 25.007 10.216 2.192 1.00 44.05 C ATOM 708 O LYS A 42 26.177 10.582 2.070 1.00 10.02 O ATOM 709 CB LYS A 42 23.614 11.093 4.074 1.00 13.32 C ATOM 710 CG LYS A 42 22.911 12.311 4.648 1.00 53.41 C ATOM 711 CD LYS A 42 22.460 12.072 6.079 1.00 12.51 C ATOM 712 CE LYS A 42 21.535 13.179 6.564 1.00 24.43 C ATOM 713 NZ LYS A 42 22.295 14.324 7.138 1.00 55.34 N ATOM 0 H LYS A 42 21.925 10.593 2.336 1.00 64.11 H new ATOM 0 HA LYS A 42 24.270 12.214 2.360 1.00 14.41 H new ATOM 0 HB2 LYS A 42 22.995 10.212 4.245 1.00 13.32 H new ATOM 0 HB3 LYS A 42 24.548 10.936 4.613 1.00 13.32 H new ATOM 0 HG2 LYS A 42 23.583 13.169 4.616 1.00 53.41 H new ATOM 0 HG3 LYS A 42 22.048 12.559 4.030 1.00 53.41 H new ATOM 0 HD2 LYS A 42 21.947 11.113 6.144 1.00 12.51 H new ATOM 0 HD3 LYS A 42 23.331 12.013 6.731 1.00 12.51 H new ATOM 0 HE2 LYS A 42 20.922 13.530 5.734 1.00 24.43 H new ATOM 0 HE3 LYS A 42 20.855 12.780 7.317 1.00 24.43 H new ATOM 0 HZ1 LYS A 42 21.630 15.057 7.457 1.00 55.34 H new ATOM 0 HZ2 LYS A 42 22.861 13.995 7.946 1.00 55.34 H new ATOM 0 HZ3 LYS A 42 22.926 14.721 6.412 1.00 55.34 H new ATOM 727 N HIS A 43 24.619 8.960 1.998 1.00 71.42 N ATOM 728 CA HIS A 43 25.566 7.916 1.623 1.00 61.34 C ATOM 729 C HIS A 43 26.271 8.266 0.316 1.00 44.31 C ATOM 730 O HIS A 43 27.485 8.476 0.291 1.00 15.34 O ATOM 731 CB HIS A 43 24.849 6.573 1.484 1.00 73.40 C ATOM 732 CG HIS A 43 24.829 5.771 2.749 1.00 64.43 C ATOM 733 ND1 HIS A 43 25.331 4.489 2.835 1.00 4.20 N ATOM 734 CD2 HIS A 43 24.366 6.076 3.983 1.00 22.45 C ATOM 735 CE1 HIS A 43 25.176 4.040 4.068 1.00 42.04 C ATOM 736 NE2 HIS A 43 24.593 4.984 4.785 1.00 62.33 N ATOM 0 H HIS A 43 23.655 8.640 2.094 1.00 71.42 H new ATOM 0 HA HIS A 43 26.315 7.840 2.411 1.00 61.34 H new ATOM 0 HB2 HIS A 43 23.824 6.750 1.159 1.00 73.40 H new ATOM 0 HB3 HIS A 43 25.335 5.990 0.702 1.00 73.40 H new ATOM 0 HD2 HIS A 43 23.904 7.005 4.282 1.00 22.45 H new ATOM 0 HE1 HIS A 43 25.475 3.067 4.428 1.00 42.04 H new ATOM 0 HE2 HIS A 43 24.351 4.914 5.773 1.00 62.33 H new ATOM 744 N ILE A 44 25.504 8.327 -0.767 1.00 61.12 N ATOM 745 CA ILE A 44 26.056 8.652 -2.076 1.00 40.25 C ATOM 746 C ILE A 44 26.870 9.941 -2.025 1.00 70.33 C ATOM 747 O ILE A 44 27.847 10.100 -2.757 1.00 21.11 O ATOM 748 CB ILE A 44 24.946 8.801 -3.134 1.00 63.10 C ATOM 749 CG1 ILE A 44 24.067 10.012 -2.815 1.00 73.51 C ATOM 750 CG2 ILE A 44 24.108 7.533 -3.204 1.00 14.55 C ATOM 751 CD1 ILE A 44 22.959 10.236 -3.821 1.00 23.51 C ATOM 0 H ILE A 44 24.499 8.156 -0.764 1.00 61.12 H new ATOM 0 HA ILE A 44 26.707 7.825 -2.358 1.00 40.25 H new ATOM 0 HB ILE A 44 25.410 8.960 -4.107 1.00 63.10 H new ATOM 0 HG12 ILE A 44 23.628 9.882 -1.826 1.00 73.51 H new ATOM 0 HG13 ILE A 44 24.693 10.903 -2.771 1.00 73.51 H new ATOM 0 HG21 ILE A 44 23.328 7.653 -3.956 1.00 14.55 H new ATOM 0 HG22 ILE A 44 24.745 6.690 -3.474 1.00 14.55 H new ATOM 0 HG23 ILE A 44 23.650 7.345 -2.233 1.00 14.55 H new ATOM 0 HD11 ILE A 44 22.376 11.111 -3.532 1.00 23.51 H new ATOM 0 HD12 ILE A 44 23.391 10.398 -4.808 1.00 23.51 H new ATOM 0 HD13 ILE A 44 22.310 9.361 -3.848 1.00 23.51 H new