USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 312 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 32 THR OG1 : rot 180:sc= 0.111 USER MOD Set 1.2: A 35 GLN : amide:sc= -1.26 K(o=-1.2,f=-6.6!) USER MOD Single : A 6 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.00801) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ -128:sc= -0.312 (180deg=-1.51!) USER MOD Single : A 18 LYS NZ :NH3+ 164:sc= 0.156 (180deg=0.11) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= -0.0685 K(o=-0.068,f=-1.7!) USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 25 GLN : amide:sc= -0.0902 K(o=-0.09,f=-1.8!) USER MOD Single : A 29 GLN : amide:sc= -0.294 X(o=-0.29,f=-0.0072) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 56 N ALA A 5 0.736 0.202 -6.386 1.00 63.41 N ATOM 57 CA ALA A 5 1.824 0.509 -7.306 1.00 63.22 C ATOM 58 C ALA A 5 1.678 -0.270 -8.609 1.00 22.52 C ATOM 59 O ALA A 5 1.873 0.274 -9.696 1.00 12.23 O ATOM 60 CB ALA A 5 3.166 0.207 -6.656 1.00 44.11 C ATOM 0 HA ALA A 5 1.778 1.572 -7.542 1.00 63.22 H new ATOM 0 HB1 ALA A 5 3.969 0.441 -7.354 1.00 44.11 H new ATOM 0 HB2 ALA A 5 3.279 0.812 -5.757 1.00 44.11 H new ATOM 0 HB3 ALA A 5 3.212 -0.849 -6.390 1.00 44.11 H new ATOM 66 N LYS A 6 1.335 -1.549 -8.493 1.00 1.23 N ATOM 67 CA LYS A 6 1.162 -2.404 -9.661 1.00 21.32 C ATOM 68 C LYS A 6 0.143 -1.808 -10.626 1.00 14.31 C ATOM 69 O LYS A 6 0.304 -1.889 -11.844 1.00 62.43 O ATOM 70 CB LYS A 6 0.716 -3.804 -9.232 1.00 0.11 C ATOM 71 CG LYS A 6 1.691 -4.491 -8.291 1.00 74.43 C ATOM 72 CD LYS A 6 2.722 -5.306 -9.054 1.00 54.14 C ATOM 73 CE LYS A 6 3.629 -6.081 -8.111 1.00 74.32 C ATOM 74 NZ LYS A 6 2.939 -7.264 -7.526 1.00 60.54 N ATOM 0 H LYS A 6 1.171 -2.016 -7.601 1.00 1.23 H new ATOM 0 HA LYS A 6 2.122 -2.476 -10.173 1.00 21.32 H new ATOM 0 HB2 LYS A 6 -0.257 -3.733 -8.746 1.00 0.11 H new ATOM 0 HB3 LYS A 6 0.584 -4.422 -10.120 1.00 0.11 H new ATOM 0 HG2 LYS A 6 2.197 -3.743 -7.680 1.00 74.43 H new ATOM 0 HG3 LYS A 6 1.143 -5.142 -7.610 1.00 74.43 H new ATOM 0 HD2 LYS A 6 2.215 -6.000 -9.725 1.00 54.14 H new ATOM 0 HD3 LYS A 6 3.323 -4.643 -9.676 1.00 54.14 H new ATOM 0 HE2 LYS A 6 4.518 -6.409 -8.650 1.00 74.32 H new ATOM 0 HE3 LYS A 6 3.966 -5.424 -7.309 1.00 74.32 H new ATOM 0 HZ1 LYS A 6 3.610 -7.804 -6.943 1.00 60.54 H new ATOM 0 HZ2 LYS A 6 2.145 -6.946 -6.935 1.00 60.54 H new ATOM 0 HZ3 LYS A 6 2.580 -7.870 -8.291 1.00 60.54 H new ATOM 88 N LEU A 7 -0.906 -1.207 -10.074 1.00 70.05 N ATOM 89 CA LEU A 7 -1.952 -0.595 -10.887 1.00 3.31 C ATOM 90 C LEU A 7 -1.531 0.793 -11.361 1.00 22.32 C ATOM 91 O LEU A 7 -1.805 1.182 -12.496 1.00 14.42 O ATOM 92 CB LEU A 7 -3.254 -0.501 -10.091 1.00 13.25 C ATOM 93 CG LEU A 7 -3.595 -1.708 -9.216 1.00 1.00 C ATOM 94 CD1 LEU A 7 -4.725 -1.370 -8.256 1.00 52.13 C ATOM 95 CD2 LEU A 7 -3.966 -2.904 -10.080 1.00 32.52 C ATOM 0 H LEU A 7 -1.055 -1.130 -9.068 1.00 70.05 H new ATOM 0 HA LEU A 7 -2.113 -1.224 -11.762 1.00 3.31 H new ATOM 0 HB2 LEU A 7 -3.204 0.382 -9.454 1.00 13.25 H new ATOM 0 HB3 LEU A 7 -4.074 -0.342 -10.791 1.00 13.25 H new ATOM 0 HG LEU A 7 -2.714 -1.968 -8.629 1.00 1.00 H new ATOM 0 HD11 LEU A 7 -4.953 -2.241 -7.642 1.00 52.13 H new ATOM 0 HD12 LEU A 7 -4.422 -0.543 -7.614 1.00 52.13 H new ATOM 0 HD13 LEU A 7 -5.611 -1.083 -8.823 1.00 52.13 H new ATOM 0 HD21 LEU A 7 -4.206 -3.754 -9.441 1.00 32.52 H new ATOM 0 HD22 LEU A 7 -4.832 -2.655 -10.693 1.00 32.52 H new ATOM 0 HD23 LEU A 7 -3.126 -3.161 -10.726 1.00 32.52 H new ATOM 107 N VAL A 8 -0.861 1.534 -10.484 1.00 65.21 N ATOM 108 CA VAL A 8 -0.398 2.877 -10.814 1.00 33.23 C ATOM 109 C VAL A 8 0.670 2.839 -11.901 1.00 32.02 C ATOM 110 O VAL A 8 0.848 3.804 -12.644 1.00 24.34 O ATOM 111 CB VAL A 8 0.171 3.594 -9.575 1.00 54.21 C ATOM 112 CG1 VAL A 8 0.687 4.976 -9.948 1.00 74.41 C ATOM 113 CG2 VAL A 8 -0.884 3.687 -8.483 1.00 22.15 C ATOM 0 H VAL A 8 -0.627 1.227 -9.540 1.00 65.21 H new ATOM 0 HA VAL A 8 -1.264 3.430 -11.179 1.00 33.23 H new ATOM 0 HB VAL A 8 1.008 3.011 -9.191 1.00 54.21 H new ATOM 0 HG11 VAL A 8 1.085 5.468 -9.060 1.00 74.41 H new ATOM 0 HG12 VAL A 8 1.476 4.881 -10.694 1.00 74.41 H new ATOM 0 HG13 VAL A 8 -0.130 5.571 -10.357 1.00 74.41 H new ATOM 0 HG21 VAL A 8 -0.465 4.196 -7.615 1.00 22.15 H new ATOM 0 HG22 VAL A 8 -1.743 4.247 -8.853 1.00 22.15 H new ATOM 0 HG23 VAL A 8 -1.201 2.684 -8.197 1.00 22.15 H new ATOM 123 N ALA A 9 1.378 1.718 -11.988 1.00 74.55 N ATOM 124 CA ALA A 9 2.427 1.553 -12.987 1.00 31.53 C ATOM 125 C ALA A 9 1.878 1.743 -14.397 1.00 21.13 C ATOM 126 O ALA A 9 2.622 2.056 -15.327 1.00 33.23 O ATOM 127 CB ALA A 9 3.074 0.182 -12.851 1.00 11.23 C ATOM 0 H ALA A 9 1.244 0.911 -11.379 1.00 74.55 H new ATOM 0 HA ALA A 9 3.183 2.319 -12.814 1.00 31.53 H new ATOM 0 HB1 ALA A 9 3.855 0.072 -13.603 1.00 11.23 H new ATOM 0 HB2 ALA A 9 3.510 0.083 -11.857 1.00 11.23 H new ATOM 0 HB3 ALA A 9 2.320 -0.592 -12.995 1.00 11.23 H new ATOM 133 N LYS A 10 0.572 1.552 -14.549 1.00 61.50 N ATOM 134 CA LYS A 10 -0.078 1.703 -15.846 1.00 23.55 C ATOM 135 C LYS A 10 -1.052 2.876 -15.832 1.00 73.23 C ATOM 136 O LYS A 10 -1.263 3.532 -16.852 1.00 50.24 O ATOM 137 CB LYS A 10 -0.817 0.416 -16.222 1.00 4.24 C ATOM 138 CG LYS A 10 0.042 -0.832 -16.116 1.00 5.12 C ATOM 139 CD LYS A 10 1.129 -0.853 -17.178 1.00 52.30 C ATOM 140 CE LYS A 10 0.571 -1.243 -18.538 1.00 61.31 C ATOM 141 NZ LYS A 10 1.641 -1.710 -19.463 1.00 32.10 N ATOM 0 H LYS A 10 -0.058 1.292 -13.790 1.00 61.50 H new ATOM 0 HA LYS A 10 0.693 1.902 -16.590 1.00 23.55 H new ATOM 0 HB2 LYS A 10 -1.687 0.304 -15.575 1.00 4.24 H new ATOM 0 HB3 LYS A 10 -1.189 0.505 -17.243 1.00 4.24 H new ATOM 0 HG2 LYS A 10 0.498 -0.878 -15.127 1.00 5.12 H new ATOM 0 HG3 LYS A 10 -0.586 -1.717 -16.219 1.00 5.12 H new ATOM 0 HD2 LYS A 10 1.595 0.130 -17.243 1.00 52.30 H new ATOM 0 HD3 LYS A 10 1.909 -1.557 -16.888 1.00 52.30 H new ATOM 0 HE2 LYS A 10 -0.171 -2.032 -18.414 1.00 61.31 H new ATOM 0 HE3 LYS A 10 0.057 -0.388 -18.979 1.00 61.31 H new ATOM 0 HZ1 LYS A 10 1.220 -1.966 -20.379 1.00 32.10 H new ATOM 0 HZ2 LYS A 10 2.336 -0.949 -19.602 1.00 32.10 H new ATOM 0 HZ3 LYS A 10 2.115 -2.541 -19.055 1.00 32.10 H new ATOM 155 N PHE A 11 -1.643 3.135 -14.671 1.00 11.34 N ATOM 156 CA PHE A 11 -2.595 4.230 -14.525 1.00 11.31 C ATOM 157 C PHE A 11 -1.872 5.551 -14.278 1.00 24.10 C ATOM 158 O PHE A 11 -1.943 6.472 -15.090 1.00 61.25 O ATOM 159 CB PHE A 11 -3.563 3.943 -13.375 1.00 2.31 C ATOM 160 CG PHE A 11 -4.428 2.738 -13.606 1.00 72.45 C ATOM 161 CD1 PHE A 11 -5.017 2.518 -14.841 1.00 52.13 C ATOM 162 CD2 PHE A 11 -4.652 1.824 -12.590 1.00 31.44 C ATOM 163 CE1 PHE A 11 -5.814 1.410 -15.057 1.00 35.04 C ATOM 164 CE2 PHE A 11 -5.448 0.713 -12.799 1.00 52.22 C ATOM 165 CZ PHE A 11 -6.029 0.506 -14.035 1.00 33.22 C ATOM 0 H PHE A 11 -1.480 2.602 -13.817 1.00 11.34 H new ATOM 0 HA PHE A 11 -3.159 4.313 -15.454 1.00 11.31 H new ATOM 0 HB2 PHE A 11 -2.992 3.800 -12.457 1.00 2.31 H new ATOM 0 HB3 PHE A 11 -4.200 4.814 -13.221 1.00 2.31 H new ATOM 0 HD1 PHE A 11 -4.851 3.221 -15.644 1.00 52.13 H new ATOM 0 HD2 PHE A 11 -4.199 1.981 -11.622 1.00 31.44 H new ATOM 0 HE1 PHE A 11 -6.268 1.251 -16.024 1.00 35.04 H new ATOM 0 HE2 PHE A 11 -5.615 0.009 -11.998 1.00 52.22 H new ATOM 0 HZ PHE A 11 -6.650 -0.361 -14.202 1.00 33.22 H new ATOM 175 N GLY A 12 -1.175 5.635 -13.149 1.00 3.04 N ATOM 176 CA GLY A 12 -0.449 6.846 -12.813 1.00 43.05 C ATOM 177 C GLY A 12 -0.993 7.524 -11.572 1.00 31.44 C ATOM 178 O GLY A 12 -2.018 7.110 -11.029 1.00 62.45 O ATOM 0 H GLY A 12 -1.100 4.886 -12.461 1.00 3.04 H new ATOM 0 HA2 GLY A 12 0.603 6.604 -12.659 1.00 43.05 H new ATOM 0 HA3 GLY A 12 -0.497 7.539 -13.653 1.00 43.05 H new ATOM 182 N TRP A 13 -0.306 8.566 -11.119 1.00 42.02 N ATOM 183 CA TRP A 13 -0.726 9.301 -9.932 1.00 11.23 C ATOM 184 C TRP A 13 -2.026 10.055 -10.190 1.00 1.22 C ATOM 185 O TRP A 13 -2.999 9.937 -9.444 1.00 64.35 O ATOM 186 CB TRP A 13 0.368 10.279 -9.498 1.00 74.42 C ATOM 187 CG TRP A 13 1.753 9.790 -9.797 1.00 11.44 C ATOM 188 CD1 TRP A 13 2.678 10.392 -10.601 1.00 23.21 C ATOM 189 CD2 TRP A 13 2.368 8.599 -9.296 1.00 31.55 C ATOM 190 NE1 TRP A 13 3.832 9.645 -10.630 1.00 53.51 N ATOM 191 CE2 TRP A 13 3.667 8.541 -9.837 1.00 21.02 C ATOM 192 CE3 TRP A 13 1.949 7.576 -8.441 1.00 35.41 C ATOM 193 CZ2 TRP A 13 4.547 7.500 -9.551 1.00 52.30 C ATOM 194 CZ3 TRP A 13 2.823 6.543 -8.159 1.00 13.25 C ATOM 195 CH2 TRP A 13 4.110 6.512 -8.711 1.00 52.04 C ATOM 0 H TRP A 13 0.545 8.921 -11.556 1.00 42.02 H new ATOM 0 HA TRP A 13 -0.898 8.581 -9.132 1.00 11.23 H new ATOM 0 HB2 TRP A 13 0.211 11.234 -9.999 1.00 74.42 H new ATOM 0 HB3 TRP A 13 0.278 10.462 -8.427 1.00 74.42 H new ATOM 0 HD1 TRP A 13 2.526 11.318 -11.135 1.00 23.21 H new ATOM 0 HE1 TRP A 13 4.674 9.876 -11.157 1.00 53.51 H new ATOM 0 HE3 TRP A 13 0.960 7.592 -8.008 1.00 35.41 H new ATOM 0 HZ2 TRP A 13 5.539 7.473 -9.977 1.00 52.30 H new ATOM 0 HZ3 TRP A 13 2.508 5.746 -7.502 1.00 13.25 H new ATOM 0 HH2 TRP A 13 4.770 5.692 -8.469 1.00 52.04 H new ATOM 206 N PRO A 14 -2.046 10.850 -11.270 1.00 61.33 N ATOM 207 CA PRO A 14 -3.221 11.638 -11.652 1.00 15.15 C ATOM 208 C PRO A 14 -4.368 10.765 -12.151 1.00 3.20 C ATOM 209 O PRO A 14 -5.490 11.239 -12.328 1.00 34.32 O ATOM 210 CB PRO A 14 -2.699 12.531 -12.779 1.00 40.44 C ATOM 211 CG PRO A 14 -1.546 11.782 -13.352 1.00 43.54 C ATOM 212 CD PRO A 14 -0.923 11.039 -12.203 1.00 45.14 C ATOM 0 HA PRO A 14 -3.632 12.191 -10.808 1.00 15.15 H new ATOM 0 HB2 PRO A 14 -3.468 12.710 -13.531 1.00 40.44 H new ATOM 0 HB3 PRO A 14 -2.390 13.505 -12.401 1.00 40.44 H new ATOM 0 HG2 PRO A 14 -1.876 11.093 -14.129 1.00 43.54 H new ATOM 0 HG3 PRO A 14 -0.829 12.462 -13.812 1.00 43.54 H new ATOM 0 HD2 PRO A 14 -0.501 10.086 -12.522 1.00 45.14 H new ATOM 0 HD3 PRO A 14 -0.114 11.609 -11.747 1.00 45.14 H new ATOM 220 N PHE A 15 -4.078 9.488 -12.376 1.00 41.14 N ATOM 221 CA PHE A 15 -5.085 8.549 -12.856 1.00 60.22 C ATOM 222 C PHE A 15 -5.638 7.711 -11.707 1.00 74.13 C ATOM 223 O PHE A 15 -6.843 7.469 -11.626 1.00 20.21 O ATOM 224 CB PHE A 15 -4.490 7.634 -13.929 1.00 0.21 C ATOM 225 CG PHE A 15 -5.501 7.141 -14.924 1.00 70.12 C ATOM 226 CD1 PHE A 15 -6.217 5.979 -14.686 1.00 53.10 C ATOM 227 CD2 PHE A 15 -5.735 7.839 -16.098 1.00 64.21 C ATOM 228 CE1 PHE A 15 -7.149 5.523 -15.600 1.00 23.54 C ATOM 229 CE2 PHE A 15 -6.665 7.387 -17.015 1.00 40.41 C ATOM 230 CZ PHE A 15 -7.372 6.227 -16.766 1.00 40.32 C ATOM 0 H PHE A 15 -3.154 9.080 -12.234 1.00 41.14 H new ATOM 0 HA PHE A 15 -5.903 9.123 -13.291 1.00 60.22 H new ATOM 0 HB2 PHE A 15 -3.703 8.172 -14.458 1.00 0.21 H new ATOM 0 HB3 PHE A 15 -4.021 6.777 -13.445 1.00 0.21 H new ATOM 0 HD1 PHE A 15 -6.045 5.423 -13.776 1.00 53.10 H new ATOM 0 HD2 PHE A 15 -5.185 8.746 -16.299 1.00 64.21 H new ATOM 0 HE1 PHE A 15 -7.702 4.617 -15.402 1.00 23.54 H new ATOM 0 HE2 PHE A 15 -6.839 7.941 -17.926 1.00 40.41 H new ATOM 0 HZ PHE A 15 -8.098 5.871 -17.482 1.00 40.32 H new ATOM 240 N ILE A 16 -4.750 7.271 -10.823 1.00 31.14 N ATOM 241 CA ILE A 16 -5.149 6.461 -9.678 1.00 70.24 C ATOM 242 C ILE A 16 -5.909 7.295 -8.653 1.00 32.32 C ATOM 243 O ILE A 16 -6.772 6.785 -7.938 1.00 33.30 O ATOM 244 CB ILE A 16 -3.930 5.813 -8.995 1.00 73.10 C ATOM 245 CG1 ILE A 16 -4.385 4.751 -7.992 1.00 14.12 C ATOM 246 CG2 ILE A 16 -3.084 6.873 -8.305 1.00 73.25 C ATOM 247 CD1 ILE A 16 -4.345 3.343 -8.543 1.00 31.25 C ATOM 0 H ILE A 16 -3.749 7.461 -10.877 1.00 31.14 H new ATOM 0 HA ILE A 16 -5.802 5.675 -10.059 1.00 70.24 H new ATOM 0 HB ILE A 16 -3.320 5.328 -9.757 1.00 73.10 H new ATOM 0 HG12 ILE A 16 -3.752 4.804 -7.107 1.00 14.12 H new ATOM 0 HG13 ILE A 16 -5.402 4.978 -7.671 1.00 14.12 H new ATOM 0 HG21 ILE A 16 -2.226 6.400 -7.827 1.00 73.25 H new ATOM 0 HG22 ILE A 16 -2.735 7.597 -9.042 1.00 73.25 H new ATOM 0 HG23 ILE A 16 -3.684 7.383 -7.551 1.00 73.25 H new ATOM 0 HD11 ILE A 16 -4.681 2.643 -7.778 1.00 31.25 H new ATOM 0 HD12 ILE A 16 -5.001 3.273 -9.411 1.00 31.25 H new ATOM 0 HD13 ILE A 16 -3.325 3.097 -8.838 1.00 31.25 H new ATOM 259 N LYS A 17 -5.584 8.581 -8.587 1.00 12.34 N ATOM 260 CA LYS A 17 -6.238 9.489 -7.651 1.00 63.10 C ATOM 261 C LYS A 17 -7.655 9.817 -8.111 1.00 23.42 C ATOM 262 O LYS A 17 -8.489 10.257 -7.320 1.00 31.23 O ATOM 263 CB LYS A 17 -5.426 10.778 -7.508 1.00 3.13 C ATOM 264 CG LYS A 17 -5.534 11.702 -8.709 1.00 24.43 C ATOM 265 CD LYS A 17 -4.701 12.959 -8.522 1.00 21.20 C ATOM 266 CE LYS A 17 -5.233 13.816 -7.383 1.00 63.52 C ATOM 267 NZ LYS A 17 -4.574 13.488 -6.089 1.00 5.45 N ATOM 0 H LYS A 17 -4.871 9.019 -9.171 1.00 12.34 H new ATOM 0 HA LYS A 17 -6.295 8.993 -6.682 1.00 63.10 H new ATOM 0 HB2 LYS A 17 -5.761 11.312 -6.619 1.00 3.13 H new ATOM 0 HB3 LYS A 17 -4.378 10.522 -7.350 1.00 3.13 H new ATOM 0 HG2 LYS A 17 -5.204 11.176 -9.605 1.00 24.43 H new ATOM 0 HG3 LYS A 17 -6.577 11.976 -8.866 1.00 24.43 H new ATOM 0 HD2 LYS A 17 -3.666 12.684 -8.319 1.00 21.20 H new ATOM 0 HD3 LYS A 17 -4.702 13.538 -9.445 1.00 21.20 H new ATOM 0 HE2 LYS A 17 -5.073 14.869 -7.615 1.00 63.52 H new ATOM 0 HE3 LYS A 17 -6.309 13.670 -7.290 1.00 63.52 H new ATOM 0 HZ1 LYS A 17 -5.299 13.302 -5.367 1.00 5.45 H new ATOM 0 HZ2 LYS A 17 -3.979 12.643 -6.207 1.00 5.45 H new ATOM 0 HZ3 LYS A 17 -3.983 14.289 -5.788 1.00 5.45 H new ATOM 281 N LYS A 18 -7.921 9.598 -9.394 1.00 61.10 N ATOM 282 CA LYS A 18 -9.238 9.867 -9.959 1.00 63.04 C ATOM 283 C LYS A 18 -10.273 8.887 -9.417 1.00 13.20 C ATOM 284 O LYS A 18 -11.464 9.196 -9.358 1.00 43.12 O ATOM 285 CB LYS A 18 -9.187 9.779 -11.486 1.00 74.14 C ATOM 286 CG LYS A 18 -10.294 10.556 -12.177 1.00 53.53 C ATOM 287 CD LYS A 18 -9.963 12.037 -12.269 1.00 23.54 C ATOM 288 CE LYS A 18 -9.385 12.395 -13.629 1.00 54.53 C ATOM 289 NZ LYS A 18 -7.912 12.602 -13.570 1.00 22.43 N ATOM 0 H LYS A 18 -7.242 9.235 -10.063 1.00 61.10 H new ATOM 0 HA LYS A 18 -9.532 10.876 -9.668 1.00 63.04 H new ATOM 0 HB2 LYS A 18 -8.223 10.152 -11.831 1.00 74.14 H new ATOM 0 HB3 LYS A 18 -9.249 8.732 -11.784 1.00 74.14 H new ATOM 0 HG2 LYS A 18 -10.451 10.155 -13.178 1.00 53.53 H new ATOM 0 HG3 LYS A 18 -11.228 10.424 -11.631 1.00 53.53 H new ATOM 0 HD2 LYS A 18 -10.864 12.624 -12.089 1.00 23.54 H new ATOM 0 HD3 LYS A 18 -9.249 12.301 -11.488 1.00 23.54 H new ATOM 0 HE2 LYS A 18 -9.612 11.601 -14.340 1.00 54.53 H new ATOM 0 HE3 LYS A 18 -9.864 13.301 -14.000 1.00 54.53 H new ATOM 0 HZ1 LYS A 18 -7.519 12.575 -14.532 1.00 22.43 H new ATOM 0 HZ2 LYS A 18 -7.708 13.526 -13.139 1.00 22.43 H new ATOM 0 HZ3 LYS A 18 -7.478 11.850 -12.997 1.00 22.43 H new ATOM 303 N PHE A 19 -9.812 7.706 -9.020 1.00 75.43 N ATOM 304 CA PHE A 19 -10.699 6.681 -8.482 1.00 32.31 C ATOM 305 C PHE A 19 -9.992 5.860 -7.408 1.00 33.44 C ATOM 306 O PHE A 19 -10.191 4.649 -7.305 1.00 63.33 O ATOM 307 CB PHE A 19 -11.190 5.761 -9.602 1.00 50.21 C ATOM 308 CG PHE A 19 -12.245 6.385 -10.471 1.00 23.12 C ATOM 309 CD1 PHE A 19 -11.894 7.234 -11.508 1.00 5.33 C ATOM 310 CD2 PHE A 19 -13.587 6.121 -10.251 1.00 50.41 C ATOM 311 CE1 PHE A 19 -12.862 7.810 -12.308 1.00 11.10 C ATOM 312 CE2 PHE A 19 -14.560 6.694 -11.048 1.00 71.04 C ATOM 313 CZ PHE A 19 -14.197 7.539 -12.079 1.00 21.31 C ATOM 0 H PHE A 19 -8.830 7.435 -9.061 1.00 75.43 H new ATOM 0 HA PHE A 19 -11.556 7.179 -8.029 1.00 32.31 H new ATOM 0 HB2 PHE A 19 -10.342 5.474 -10.223 1.00 50.21 H new ATOM 0 HB3 PHE A 19 -11.587 4.846 -9.162 1.00 50.21 H new ATOM 0 HD1 PHE A 19 -10.852 7.448 -11.693 1.00 5.33 H new ATOM 0 HD2 PHE A 19 -13.876 5.460 -9.447 1.00 50.41 H new ATOM 0 HE1 PHE A 19 -12.575 8.472 -13.112 1.00 11.10 H new ATOM 0 HE2 PHE A 19 -15.603 6.481 -10.865 1.00 71.04 H new ATOM 0 HZ PHE A 19 -14.955 7.987 -12.704 1.00 21.31 H new ATOM 323 N TYR A 20 -9.167 6.527 -6.609 1.00 44.03 N ATOM 324 CA TYR A 20 -8.427 5.860 -5.544 1.00 73.24 C ATOM 325 C TYR A 20 -9.378 5.282 -4.500 1.00 40.32 C ATOM 326 O TYR A 20 -9.049 4.319 -3.808 1.00 62.43 O ATOM 327 CB TYR A 20 -7.455 6.836 -4.880 1.00 52.55 C ATOM 328 CG TYR A 20 -6.802 6.286 -3.633 1.00 10.54 C ATOM 329 CD1 TYR A 20 -5.610 5.575 -3.705 1.00 14.34 C ATOM 330 CD2 TYR A 20 -7.377 6.477 -2.382 1.00 64.01 C ATOM 331 CE1 TYR A 20 -5.010 5.070 -2.567 1.00 52.24 C ATOM 332 CE2 TYR A 20 -6.783 5.977 -1.240 1.00 23.15 C ATOM 333 CZ TYR A 20 -5.600 5.274 -1.337 1.00 41.13 C ATOM 334 OH TYR A 20 -5.006 4.773 -0.202 1.00 10.15 O ATOM 0 H TYR A 20 -8.994 7.530 -6.679 1.00 44.03 H new ATOM 0 HA TYR A 20 -7.861 5.041 -5.988 1.00 73.24 H new ATOM 0 HB2 TYR A 20 -6.680 7.107 -5.596 1.00 52.55 H new ATOM 0 HB3 TYR A 20 -7.989 7.752 -4.627 1.00 52.55 H new ATOM 0 HD1 TYR A 20 -5.145 5.414 -4.666 1.00 14.34 H new ATOM 0 HD2 TYR A 20 -8.304 7.026 -2.302 1.00 64.01 H new ATOM 0 HE1 TYR A 20 -4.084 4.519 -2.640 1.00 52.24 H new ATOM 0 HE2 TYR A 20 -7.242 6.136 -0.276 1.00 23.15 H new ATOM 0 HH TYR A 20 -5.548 5.005 0.581 1.00 10.15 H new ATOM 344 N LYS A 21 -10.561 5.879 -4.392 1.00 65.55 N ATOM 345 CA LYS A 21 -11.562 5.425 -3.435 1.00 74.42 C ATOM 346 C LYS A 21 -12.068 4.032 -3.796 1.00 61.52 C ATOM 347 O LYS A 21 -12.348 3.217 -2.917 1.00 61.24 O ATOM 348 CB LYS A 21 -12.734 6.408 -3.388 1.00 33.43 C ATOM 349 CG LYS A 21 -12.324 7.827 -3.035 1.00 21.22 C ATOM 350 CD LYS A 21 -13.444 8.816 -3.311 1.00 44.13 C ATOM 351 CE LYS A 21 -13.513 9.181 -4.786 1.00 50.32 C ATOM 352 NZ LYS A 21 -14.891 9.568 -5.197 1.00 40.44 N ATOM 0 H LYS A 21 -10.849 6.679 -4.956 1.00 65.55 H new ATOM 0 HA LYS A 21 -11.094 5.379 -2.452 1.00 74.42 H new ATOM 0 HB2 LYS A 21 -13.232 6.413 -4.358 1.00 33.43 H new ATOM 0 HB3 LYS A 21 -13.463 6.057 -2.657 1.00 33.43 H new ATOM 0 HG2 LYS A 21 -12.046 7.875 -1.982 1.00 21.22 H new ATOM 0 HG3 LYS A 21 -11.441 8.106 -3.611 1.00 21.22 H new ATOM 0 HD2 LYS A 21 -14.395 8.387 -2.996 1.00 44.13 H new ATOM 0 HD3 LYS A 21 -13.289 9.718 -2.719 1.00 44.13 H new ATOM 0 HE2 LYS A 21 -12.829 10.005 -4.989 1.00 50.32 H new ATOM 0 HE3 LYS A 21 -13.179 8.334 -5.386 1.00 50.32 H new ATOM 0 HZ1 LYS A 21 -14.897 9.810 -6.209 1.00 40.44 H new ATOM 0 HZ2 LYS A 21 -15.540 8.773 -5.027 1.00 40.44 H new ATOM 0 HZ3 LYS A 21 -15.200 10.392 -4.643 1.00 40.44 H new ATOM 366 N GLN A 22 -12.181 3.766 -5.093 1.00 63.55 N ATOM 367 CA GLN A 22 -12.652 2.470 -5.569 1.00 42.21 C ATOM 368 C GLN A 22 -11.494 1.486 -5.705 1.00 53.53 C ATOM 369 O GLN A 22 -11.593 0.334 -5.282 1.00 11.53 O ATOM 370 CB GLN A 22 -13.366 2.625 -6.913 1.00 45.41 C ATOM 371 CG GLN A 22 -14.129 1.383 -7.344 1.00 4.22 C ATOM 372 CD GLN A 22 -15.534 1.336 -6.778 1.00 30.04 C ATOM 373 OE1 GLN A 22 -15.953 2.237 -6.050 1.00 73.13 O ATOM 374 NE2 GLN A 22 -16.271 0.282 -7.109 1.00 1.12 N ATOM 0 H GLN A 22 -11.953 4.430 -5.833 1.00 63.55 H new ATOM 0 HA GLN A 22 -13.355 2.076 -4.836 1.00 42.21 H new ATOM 0 HB2 GLN A 22 -14.059 3.464 -6.852 1.00 45.41 H new ATOM 0 HB3 GLN A 22 -12.631 2.874 -7.679 1.00 45.41 H new ATOM 0 HG2 GLN A 22 -14.179 1.351 -8.432 1.00 4.22 H new ATOM 0 HG3 GLN A 22 -13.582 0.496 -7.024 1.00 4.22 H new ATOM 0 HE21 GLN A 22 -15.884 -0.441 -7.715 1.00 1.12 H new ATOM 0 HE22 GLN A 22 -17.225 0.196 -6.757 1.00 1.12 H new ATOM 383 N ILE A 23 -10.399 1.948 -6.299 1.00 2.11 N ATOM 384 CA ILE A 23 -9.223 1.109 -6.490 1.00 24.31 C ATOM 385 C ILE A 23 -8.753 0.512 -5.168 1.00 23.43 C ATOM 386 O ILE A 23 -8.759 -0.706 -4.988 1.00 44.20 O ATOM 387 CB ILE A 23 -8.063 1.900 -7.124 1.00 33.22 C ATOM 388 CG1 ILE A 23 -8.482 2.457 -8.486 1.00 61.31 C ATOM 389 CG2 ILE A 23 -6.832 1.016 -7.262 1.00 54.32 C ATOM 390 CD1 ILE A 23 -7.858 3.796 -8.809 1.00 3.21 C ATOM 0 H ILE A 23 -10.302 2.898 -6.656 1.00 2.11 H new ATOM 0 HA ILE A 23 -9.516 0.305 -7.166 1.00 24.31 H new ATOM 0 HB ILE A 23 -7.813 2.737 -6.472 1.00 33.22 H new ATOM 0 HG12 ILE A 23 -8.209 1.741 -9.262 1.00 61.31 H new ATOM 0 HG13 ILE A 23 -9.567 2.556 -8.511 1.00 61.31 H new ATOM 0 HG21 ILE A 23 -6.021 1.589 -7.711 1.00 54.32 H new ATOM 0 HG22 ILE A 23 -6.525 0.664 -6.277 1.00 54.32 H new ATOM 0 HG23 ILE A 23 -7.067 0.161 -7.896 1.00 54.32 H new ATOM 0 HD11 ILE A 23 -8.200 4.130 -9.789 1.00 3.21 H new ATOM 0 HD12 ILE A 23 -8.152 4.526 -8.054 1.00 3.21 H new ATOM 0 HD13 ILE A 23 -6.772 3.699 -8.817 1.00 3.21 H new ATOM 402 N MET A 24 -8.348 1.378 -4.244 1.00 62.45 N ATOM 403 CA MET A 24 -7.877 0.936 -2.937 1.00 35.33 C ATOM 404 C MET A 24 -8.935 0.089 -2.236 1.00 72.54 C ATOM 405 O MET A 24 -8.614 -0.742 -1.387 1.00 14.24 O ATOM 406 CB MET A 24 -7.515 2.141 -2.067 1.00 40.13 C ATOM 407 CG MET A 24 -7.225 1.781 -0.619 1.00 63.33 C ATOM 408 SD MET A 24 -5.882 0.589 -0.456 1.00 62.31 S ATOM 409 CE MET A 24 -5.717 0.507 1.326 1.00 63.45 C ATOM 0 H MET A 24 -8.337 2.389 -4.377 1.00 62.45 H new ATOM 0 HA MET A 24 -6.987 0.325 -3.087 1.00 35.33 H new ATOM 0 HB2 MET A 24 -6.641 2.636 -2.492 1.00 40.13 H new ATOM 0 HB3 MET A 24 -8.334 2.859 -2.097 1.00 40.13 H new ATOM 0 HG2 MET A 24 -6.971 2.686 -0.067 1.00 63.33 H new ATOM 0 HG3 MET A 24 -8.126 1.372 -0.163 1.00 63.33 H new ATOM 0 HE1 MET A 24 -4.922 -0.192 1.586 1.00 63.45 H new ATOM 0 HE2 MET A 24 -5.472 1.495 1.715 1.00 63.45 H new ATOM 0 HE3 MET A 24 -6.656 0.168 1.763 1.00 63.45 H new ATOM 419 N GLN A 25 -10.195 0.305 -2.599 1.00 35.21 N ATOM 420 CA GLN A 25 -11.299 -0.439 -2.004 1.00 14.14 C ATOM 421 C GLN A 25 -11.289 -1.892 -2.467 1.00 54.11 C ATOM 422 O GLN A 25 -11.783 -2.780 -1.771 1.00 53.44 O ATOM 423 CB GLN A 25 -12.635 0.214 -2.363 1.00 41.44 C ATOM 424 CG GLN A 25 -13.237 1.032 -1.232 1.00 22.43 C ATOM 425 CD GLN A 25 -13.844 0.166 -0.146 1.00 34.13 C ATOM 426 OE1 GLN A 25 -13.133 -0.527 0.582 1.00 31.33 O ATOM 427 NE2 GLN A 25 -15.167 0.201 -0.031 1.00 2.35 N ATOM 0 H GLN A 25 -10.477 0.989 -3.302 1.00 35.21 H new ATOM 0 HA GLN A 25 -11.174 -0.421 -0.921 1.00 14.14 H new ATOM 0 HB2 GLN A 25 -12.493 0.859 -3.231 1.00 41.44 H new ATOM 0 HB3 GLN A 25 -13.342 -0.562 -2.655 1.00 41.44 H new ATOM 0 HG2 GLN A 25 -12.465 1.667 -0.797 1.00 22.43 H new ATOM 0 HG3 GLN A 25 -14.004 1.694 -1.635 1.00 22.43 H new ATOM 0 HE21 GLN A 25 -15.718 0.790 -0.656 1.00 2.35 H new ATOM 0 HE22 GLN A 25 -15.632 -0.361 0.682 1.00 2.35 H new ATOM 436 N PHE A 26 -10.724 -2.128 -3.646 1.00 53.25 N ATOM 437 CA PHE A 26 -10.651 -3.473 -4.204 1.00 33.32 C ATOM 438 C PHE A 26 -9.623 -4.317 -3.456 1.00 2.31 C ATOM 439 O PHE A 26 -9.817 -5.516 -3.253 1.00 51.42 O ATOM 440 CB PHE A 26 -10.295 -3.414 -5.691 1.00 3.24 C ATOM 441 CG PHE A 26 -11.410 -2.898 -6.554 1.00 41.03 C ATOM 442 CD1 PHE A 26 -12.704 -3.363 -6.388 1.00 74.43 C ATOM 443 CD2 PHE A 26 -11.164 -1.947 -7.532 1.00 20.41 C ATOM 444 CE1 PHE A 26 -13.732 -2.891 -7.182 1.00 52.04 C ATOM 445 CE2 PHE A 26 -12.188 -1.471 -8.329 1.00 0.23 C ATOM 446 CZ PHE A 26 -13.474 -1.943 -8.153 1.00 0.31 C ATOM 0 H PHE A 26 -10.310 -1.405 -4.234 1.00 53.25 H new ATOM 0 HA PHE A 26 -11.630 -3.939 -4.091 1.00 33.32 H new ATOM 0 HB2 PHE A 26 -9.420 -2.777 -5.822 1.00 3.24 H new ATOM 0 HB3 PHE A 26 -10.016 -4.412 -6.030 1.00 3.24 H new ATOM 0 HD1 PHE A 26 -12.912 -4.103 -5.629 1.00 74.43 H new ATOM 0 HD2 PHE A 26 -10.160 -1.574 -7.673 1.00 20.41 H new ATOM 0 HE1 PHE A 26 -14.736 -3.263 -7.043 1.00 52.04 H new ATOM 0 HE2 PHE A 26 -11.983 -0.731 -9.088 1.00 0.23 H new ATOM 0 HZ PHE A 26 -14.276 -1.572 -8.773 1.00 0.31 H new ATOM 456 N ILE A 27 -8.529 -3.682 -3.049 1.00 41.53 N ATOM 457 CA ILE A 27 -7.470 -4.372 -2.324 1.00 32.52 C ATOM 458 C ILE A 27 -8.019 -5.074 -1.086 1.00 12.20 C ATOM 459 O ILE A 27 -7.880 -6.287 -0.934 1.00 3.54 O ATOM 460 CB ILE A 27 -6.354 -3.401 -1.897 1.00 22.21 C ATOM 461 CG1 ILE A 27 -5.766 -2.696 -3.121 1.00 22.01 C ATOM 462 CG2 ILE A 27 -5.267 -4.145 -1.135 1.00 34.13 C ATOM 463 CD1 ILE A 27 -4.709 -1.669 -2.777 1.00 74.42 C ATOM 0 H ILE A 27 -8.353 -2.690 -3.209 1.00 41.53 H new ATOM 0 HA ILE A 27 -7.053 -5.114 -3.005 1.00 32.52 H new ATOM 0 HB ILE A 27 -6.782 -2.647 -1.237 1.00 22.21 H new ATOM 0 HG12 ILE A 27 -5.333 -3.442 -3.787 1.00 22.01 H new ATOM 0 HG13 ILE A 27 -6.571 -2.207 -3.670 1.00 22.01 H new ATOM 0 HG21 ILE A 27 -4.485 -3.445 -0.840 1.00 34.13 H new ATOM 0 HG22 ILE A 27 -5.696 -4.605 -0.245 1.00 34.13 H new ATOM 0 HG23 ILE A 27 -4.840 -4.918 -1.773 1.00 34.13 H new ATOM 0 HD11 ILE A 27 -4.337 -1.209 -3.693 1.00 74.42 H new ATOM 0 HD12 ILE A 27 -5.142 -0.901 -2.136 1.00 74.42 H new ATOM 0 HD13 ILE A 27 -3.885 -2.156 -2.254 1.00 74.42 H new ATOM 475 N GLY A 28 -8.646 -4.301 -0.204 1.00 34.31 N ATOM 476 CA GLY A 28 -9.209 -4.866 1.009 1.00 50.02 C ATOM 477 C GLY A 28 -10.183 -5.993 0.726 1.00 4.12 C ATOM 478 O GLY A 28 -10.352 -6.895 1.546 1.00 44.00 O ATOM 0 H GLY A 28 -8.774 -3.294 -0.308 1.00 34.31 H new ATOM 0 HA2 GLY A 28 -8.403 -5.237 1.642 1.00 50.02 H new ATOM 0 HA3 GLY A 28 -9.718 -4.082 1.569 1.00 50.02 H new ATOM 482 N GLN A 29 -10.825 -5.940 -0.436 1.00 72.11 N ATOM 483 CA GLN A 29 -11.789 -6.964 -0.823 1.00 0.33 C ATOM 484 C GLN A 29 -11.083 -8.261 -1.203 1.00 5.22 C ATOM 485 O GLN A 29 -11.656 -9.344 -1.103 1.00 33.45 O ATOM 486 CB GLN A 29 -12.644 -6.473 -1.992 1.00 72.22 C ATOM 487 CG GLN A 29 -13.521 -7.556 -2.601 1.00 2.20 C ATOM 488 CD GLN A 29 -14.546 -8.095 -1.623 1.00 52.12 C ATOM 489 OE1 GLN A 29 -14.206 -8.810 -0.681 1.00 20.44 O ATOM 490 NE2 GLN A 29 -15.811 -7.753 -1.843 1.00 25.44 N ATOM 0 H GLN A 29 -10.696 -5.200 -1.126 1.00 72.11 H new ATOM 0 HA GLN A 29 -12.435 -7.161 0.033 1.00 0.33 H new ATOM 0 HB2 GLN A 29 -13.277 -5.654 -1.650 1.00 72.22 H new ATOM 0 HB3 GLN A 29 -11.990 -6.069 -2.765 1.00 72.22 H new ATOM 0 HG2 GLN A 29 -14.034 -7.154 -3.475 1.00 2.20 H new ATOM 0 HG3 GLN A 29 -12.891 -8.375 -2.950 1.00 2.20 H new ATOM 0 HE21 GLN A 29 -16.048 -7.158 -2.637 1.00 25.44 H new ATOM 0 HE22 GLN A 29 -16.545 -8.086 -1.218 1.00 25.44 H new ATOM 499 N GLY A 30 -9.832 -8.142 -1.640 1.00 75.04 N ATOM 500 CA GLY A 30 -9.068 -9.313 -2.030 1.00 14.25 C ATOM 501 C GLY A 30 -8.991 -9.481 -3.534 1.00 75.20 C ATOM 502 O GLY A 30 -8.726 -10.576 -4.030 1.00 24.13 O ATOM 0 H GLY A 30 -9.335 -7.256 -1.731 1.00 75.04 H new ATOM 0 HA2 GLY A 30 -8.059 -9.236 -1.624 1.00 14.25 H new ATOM 0 HA3 GLY A 30 -9.522 -10.202 -1.591 1.00 14.25 H new ATOM 506 N TRP A 31 -9.226 -8.395 -4.262 1.00 30.43 N ATOM 507 CA TRP A 31 -9.184 -8.428 -5.719 1.00 64.53 C ATOM 508 C TRP A 31 -7.748 -8.551 -6.219 1.00 75.24 C ATOM 509 O TRP A 31 -6.833 -7.942 -5.666 1.00 25.14 O ATOM 510 CB TRP A 31 -9.832 -7.170 -6.298 1.00 14.14 C ATOM 511 CG TRP A 31 -11.318 -7.287 -6.457 1.00 31.14 C ATOM 512 CD1 TRP A 31 -12.164 -8.059 -5.712 1.00 42.11 C ATOM 513 CD2 TRP A 31 -12.132 -6.612 -7.422 1.00 35.52 C ATOM 514 NE1 TRP A 31 -13.455 -7.905 -6.156 1.00 41.24 N ATOM 515 CE2 TRP A 31 -13.463 -7.022 -7.204 1.00 25.12 C ATOM 516 CE3 TRP A 31 -11.868 -5.701 -8.447 1.00 51.15 C ATOM 517 CZ2 TRP A 31 -14.522 -6.551 -7.975 1.00 61.51 C ATOM 518 CZ3 TRP A 31 -12.921 -5.235 -9.212 1.00 65.13 C ATOM 519 CH2 TRP A 31 -14.234 -5.660 -8.973 1.00 11.04 C ATOM 0 H TRP A 31 -9.448 -7.481 -3.867 1.00 30.43 H new ATOM 0 HA TRP A 31 -9.743 -9.302 -6.054 1.00 64.53 H new ATOM 0 HB2 TRP A 31 -9.609 -6.323 -5.649 1.00 14.14 H new ATOM 0 HB3 TRP A 31 -9.386 -6.954 -7.269 1.00 14.14 H new ATOM 0 HD1 TRP A 31 -11.862 -8.697 -4.894 1.00 42.11 H new ATOM 0 HE1 TRP A 31 -14.275 -8.372 -5.768 1.00 41.24 H new ATOM 0 HE3 TRP A 31 -10.859 -5.366 -8.639 1.00 51.15 H new ATOM 0 HZ2 TRP A 31 -15.535 -6.877 -7.792 1.00 61.51 H new ATOM 0 HZ3 TRP A 31 -12.728 -4.531 -10.008 1.00 65.13 H new ATOM 0 HH2 TRP A 31 -15.035 -5.277 -9.588 1.00 11.04 H new ATOM 530 N THR A 32 -7.558 -9.343 -7.271 1.00 11.35 N ATOM 531 CA THR A 32 -6.234 -9.546 -7.845 1.00 0.35 C ATOM 532 C THR A 32 -5.761 -8.303 -8.589 1.00 51.44 C ATOM 533 O THR A 32 -6.570 -7.481 -9.021 1.00 75.25 O ATOM 534 CB THR A 32 -6.218 -10.746 -8.810 1.00 11.20 C ATOM 535 OG1 THR A 32 -7.049 -10.473 -9.944 1.00 31.41 O ATOM 536 CG2 THR A 32 -6.702 -12.008 -8.112 1.00 64.11 C ATOM 0 H THR A 32 -8.305 -9.854 -7.742 1.00 11.35 H new ATOM 0 HA THR A 32 -5.557 -9.748 -7.015 1.00 0.35 H new ATOM 0 HB THR A 32 -5.192 -10.904 -9.142 1.00 11.20 H new ATOM 0 HG1 THR A 32 -7.032 -11.240 -10.554 1.00 31.41 H new ATOM 0 HG21 THR A 32 -6.682 -12.842 -8.813 1.00 64.11 H new ATOM 0 HG22 THR A 32 -6.050 -12.229 -7.267 1.00 64.11 H new ATOM 0 HG23 THR A 32 -7.721 -11.858 -7.755 1.00 64.11 H new ATOM 544 N ILE A 33 -4.447 -8.171 -8.737 1.00 12.11 N ATOM 545 CA ILE A 33 -3.868 -7.028 -9.432 1.00 23.13 C ATOM 546 C ILE A 33 -4.426 -6.903 -10.845 1.00 72.11 C ATOM 547 O ILE A 33 -4.440 -5.817 -11.425 1.00 4.14 O ATOM 548 CB ILE A 33 -2.333 -7.133 -9.506 1.00 20.33 C ATOM 549 CG1 ILE A 33 -1.739 -7.238 -8.100 1.00 2.04 C ATOM 550 CG2 ILE A 33 -1.755 -5.935 -10.243 1.00 1.40 C ATOM 551 CD1 ILE A 33 -1.994 -6.017 -7.244 1.00 24.25 C ATOM 0 H ILE A 33 -3.764 -8.841 -8.385 1.00 12.11 H new ATOM 0 HA ILE A 33 -4.137 -6.141 -8.858 1.00 23.13 H new ATOM 0 HB ILE A 33 -2.072 -8.035 -10.059 1.00 20.33 H new ATOM 0 HG12 ILE A 33 -2.156 -8.114 -7.603 1.00 2.04 H new ATOM 0 HG13 ILE A 33 -0.664 -7.398 -8.180 1.00 2.04 H new ATOM 0 HG21 ILE A 33 -0.670 -6.024 -10.287 1.00 1.40 H new ATOM 0 HG22 ILE A 33 -2.158 -5.902 -11.255 1.00 1.40 H new ATOM 0 HG23 ILE A 33 -2.023 -5.019 -9.716 1.00 1.40 H new ATOM 0 HD11 ILE A 33 -1.545 -6.161 -6.261 1.00 24.25 H new ATOM 0 HD12 ILE A 33 -1.553 -5.141 -7.719 1.00 24.25 H new ATOM 0 HD13 ILE A 33 -3.068 -5.868 -7.134 1.00 24.25 H new ATOM 563 N ASP A 34 -4.888 -8.021 -11.394 1.00 21.42 N ATOM 564 CA ASP A 34 -5.451 -8.037 -12.739 1.00 20.31 C ATOM 565 C ASP A 34 -6.902 -7.567 -12.726 1.00 73.50 C ATOM 566 O ASP A 34 -7.356 -6.899 -13.654 1.00 43.52 O ATOM 567 CB ASP A 34 -5.362 -9.443 -13.335 1.00 52.25 C ATOM 568 CG ASP A 34 -3.944 -9.823 -13.713 1.00 21.13 C ATOM 569 OD1 ASP A 34 -3.004 -9.356 -13.035 1.00 60.33 O ATOM 570 OD2 ASP A 34 -3.774 -10.588 -14.685 1.00 22.13 O ATOM 0 H ASP A 34 -4.884 -8.928 -10.928 1.00 21.42 H new ATOM 0 HA ASP A 34 -4.872 -7.351 -13.357 1.00 20.31 H new ATOM 0 HB2 ASP A 34 -5.749 -10.165 -12.615 1.00 52.25 H new ATOM 0 HB3 ASP A 34 -5.998 -9.501 -14.218 1.00 52.25 H new ATOM 575 N GLN A 35 -7.625 -7.924 -11.669 1.00 2.52 N ATOM 576 CA GLN A 35 -9.025 -7.540 -11.537 1.00 13.51 C ATOM 577 C GLN A 35 -9.196 -6.034 -11.713 1.00 22.25 C ATOM 578 O GLN A 35 -10.073 -5.581 -12.448 1.00 14.01 O ATOM 579 CB GLN A 35 -9.568 -7.971 -10.173 1.00 41.52 C ATOM 580 CG GLN A 35 -10.336 -9.282 -10.211 1.00 10.21 C ATOM 581 CD GLN A 35 -10.778 -9.739 -8.835 1.00 22.23 C ATOM 582 OE1 GLN A 35 -10.000 -10.329 -8.084 1.00 45.43 O ATOM 583 NE2 GLN A 35 -12.033 -9.469 -8.495 1.00 61.24 N ATOM 0 H GLN A 35 -7.264 -8.478 -10.892 1.00 2.52 H new ATOM 0 HA GLN A 35 -9.589 -8.045 -12.321 1.00 13.51 H new ATOM 0 HB2 GLN A 35 -8.737 -8.066 -9.474 1.00 41.52 H new ATOM 0 HB3 GLN A 35 -10.221 -7.188 -9.787 1.00 41.52 H new ATOM 0 HG2 GLN A 35 -11.211 -9.168 -10.850 1.00 10.21 H new ATOM 0 HG3 GLN A 35 -9.710 -10.052 -10.662 1.00 10.21 H new ATOM 0 HE21 GLN A 35 -12.644 -8.978 -9.148 1.00 61.24 H new ATOM 0 HE22 GLN A 35 -12.386 -9.753 -7.581 1.00 61.24 H new ATOM 592 N ILE A 36 -8.352 -5.265 -11.033 1.00 12.11 N ATOM 593 CA ILE A 36 -8.410 -3.811 -11.115 1.00 3.31 C ATOM 594 C ILE A 36 -7.968 -3.320 -12.489 1.00 52.24 C ATOM 595 O ILE A 36 -8.695 -2.588 -13.160 1.00 41.52 O ATOM 596 CB ILE A 36 -7.528 -3.151 -10.039 1.00 5.23 C ATOM 597 CG1 ILE A 36 -7.973 -3.591 -8.643 1.00 22.33 C ATOM 598 CG2 ILE A 36 -7.583 -1.636 -10.165 1.00 4.33 C ATOM 599 CD1 ILE A 36 -7.218 -4.793 -8.119 1.00 74.31 C ATOM 0 H ILE A 36 -7.621 -5.624 -10.420 1.00 12.11 H new ATOM 0 HA ILE A 36 -9.449 -3.527 -10.947 1.00 3.31 H new ATOM 0 HB ILE A 36 -6.497 -3.471 -10.189 1.00 5.23 H new ATOM 0 HG12 ILE A 36 -7.843 -2.760 -7.950 1.00 22.33 H new ATOM 0 HG13 ILE A 36 -9.038 -3.823 -8.666 1.00 22.33 H new ATOM 0 HG21 ILE A 36 -6.955 -1.184 -9.398 1.00 4.33 H new ATOM 0 HG22 ILE A 36 -7.223 -1.340 -11.150 1.00 4.33 H new ATOM 0 HG23 ILE A 36 -8.611 -1.297 -10.038 1.00 4.33 H new ATOM 0 HD11 ILE A 36 -7.586 -5.049 -7.125 1.00 74.31 H new ATOM 0 HD12 ILE A 36 -7.369 -5.638 -8.790 1.00 74.31 H new ATOM 0 HD13 ILE A 36 -6.155 -4.559 -8.063 1.00 74.31 H new ATOM 611 N GLU A 37 -6.773 -3.730 -12.903 1.00 11.14 N ATOM 612 CA GLU A 37 -6.236 -3.332 -14.198 1.00 64.04 C ATOM 613 C GLU A 37 -7.233 -3.628 -15.315 1.00 42.40 C ATOM 614 O GLU A 37 -7.281 -2.922 -16.323 1.00 33.11 O ATOM 615 CB GLU A 37 -4.916 -4.057 -14.473 1.00 34.14 C ATOM 616 CG GLU A 37 -3.730 -3.463 -13.733 1.00 1.33 C ATOM 617 CD GLU A 37 -2.417 -3.694 -14.455 1.00 3.41 C ATOM 618 OE1 GLU A 37 -2.337 -4.653 -15.250 1.00 22.22 O ATOM 619 OE2 GLU A 37 -1.469 -2.914 -14.225 1.00 3.41 O ATOM 0 H GLU A 37 -6.159 -4.337 -12.360 1.00 11.14 H new ATOM 0 HA GLU A 37 -6.054 -2.258 -14.172 1.00 64.04 H new ATOM 0 HB2 GLU A 37 -5.021 -5.105 -14.192 1.00 34.14 H new ATOM 0 HB3 GLU A 37 -4.714 -4.033 -15.544 1.00 34.14 H new ATOM 0 HG2 GLU A 37 -3.886 -2.392 -13.604 1.00 1.33 H new ATOM 0 HG3 GLU A 37 -3.673 -3.899 -12.736 1.00 1.33 H new ATOM 626 N LYS A 38 -8.027 -4.676 -15.129 1.00 20.44 N ATOM 627 CA LYS A 38 -9.024 -5.067 -16.118 1.00 32.00 C ATOM 628 C LYS A 38 -10.346 -4.348 -15.871 1.00 55.20 C ATOM 629 O LYS A 38 -11.131 -4.138 -16.796 1.00 15.13 O ATOM 630 CB LYS A 38 -9.241 -6.582 -16.083 1.00 40.42 C ATOM 631 CG LYS A 38 -9.957 -7.122 -17.309 1.00 11.21 C ATOM 632 CD LYS A 38 -8.988 -7.390 -18.448 1.00 41.31 C ATOM 633 CE LYS A 38 -8.438 -8.807 -18.390 1.00 50.45 C ATOM 634 NZ LYS A 38 -7.947 -9.266 -19.719 1.00 50.54 N ATOM 0 H LYS A 38 -7.999 -5.271 -14.301 1.00 20.44 H new ATOM 0 HA LYS A 38 -8.654 -4.782 -17.103 1.00 32.00 H new ATOM 0 HB2 LYS A 38 -8.274 -7.077 -15.990 1.00 40.42 H new ATOM 0 HB3 LYS A 38 -9.817 -6.838 -15.194 1.00 40.42 H new ATOM 0 HG2 LYS A 38 -10.479 -8.043 -17.050 1.00 11.21 H new ATOM 0 HG3 LYS A 38 -10.713 -6.407 -17.634 1.00 11.21 H new ATOM 0 HD2 LYS A 38 -9.493 -7.233 -19.401 1.00 41.31 H new ATOM 0 HD3 LYS A 38 -8.165 -6.677 -18.402 1.00 41.31 H new ATOM 0 HE2 LYS A 38 -7.624 -8.851 -17.667 1.00 50.45 H new ATOM 0 HE3 LYS A 38 -9.215 -9.484 -18.036 1.00 50.45 H new ATOM 0 HZ1 LYS A 38 -7.580 -10.236 -19.638 1.00 50.54 H new ATOM 0 HZ2 LYS A 38 -8.730 -9.248 -20.403 1.00 50.54 H new ATOM 0 HZ3 LYS A 38 -7.187 -8.635 -20.045 1.00 50.54 H new ATOM 648 N TRP A 39 -10.585 -3.972 -14.620 1.00 12.21 N ATOM 649 CA TRP A 39 -11.812 -3.274 -14.253 1.00 34.43 C ATOM 650 C TRP A 39 -11.910 -1.931 -14.967 1.00 60.24 C ATOM 651 O TRP A 39 -12.983 -1.538 -15.428 1.00 64.32 O ATOM 652 CB TRP A 39 -11.871 -3.066 -12.739 1.00 12.25 C ATOM 653 CG TRP A 39 -13.153 -2.443 -12.274 1.00 42.20 C ATOM 654 CD1 TRP A 39 -14.216 -3.083 -11.703 1.00 44.14 C ATOM 655 CD2 TRP A 39 -13.506 -1.057 -12.343 1.00 31.02 C ATOM 656 NE1 TRP A 39 -15.209 -2.178 -11.413 1.00 64.42 N ATOM 657 CE2 TRP A 39 -14.798 -0.929 -11.795 1.00 4.21 C ATOM 658 CE3 TRP A 39 -12.857 0.088 -12.812 1.00 2.03 C ATOM 659 CZ2 TRP A 39 -15.449 0.298 -11.706 1.00 14.32 C ATOM 660 CZ3 TRP A 39 -13.505 1.305 -12.723 1.00 13.12 C ATOM 661 CH2 TRP A 39 -14.790 1.403 -12.173 1.00 33.23 C ATOM 0 H TRP A 39 -9.946 -4.139 -13.843 1.00 12.21 H new ATOM 0 HA TRP A 39 -12.657 -3.890 -14.562 1.00 34.43 H new ATOM 0 HB2 TRP A 39 -11.742 -4.027 -12.242 1.00 12.25 H new ATOM 0 HB3 TRP A 39 -11.037 -2.434 -12.434 1.00 12.25 H new ATOM 0 HD1 TRP A 39 -14.269 -4.144 -11.508 1.00 44.14 H new ATOM 0 HE1 TRP A 39 -16.107 -2.401 -10.983 1.00 64.42 H new ATOM 0 HE3 TRP A 39 -11.866 0.023 -13.237 1.00 2.03 H new ATOM 0 HZ2 TRP A 39 -16.440 0.375 -11.283 1.00 14.32 H new ATOM 0 HZ3 TRP A 39 -13.013 2.196 -13.084 1.00 13.12 H new ATOM 0 HH2 TRP A 39 -15.270 2.369 -12.116 1.00 33.23 H new