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 -75:sc= 1.41 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= -0.346 X(o=-0.35,f=-0.35) USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 ASN : amide:sc= -0.363 X(o=-0.36,f=-0.74) USER MOD Single : A 35 LYS NZ :NH3+ 166:sc=-0.00332 (180deg=-0.112) 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= -0.724 K(o=-0.72,f=-1.7) USER MOD ----------------------------------------------------------------- ATOM 37 N ILE A 4 9.873 0.868 -1.614 1.00 2.33 N ATOM 38 CA ILE A 4 11.133 1.032 -2.328 1.00 3.43 C ATOM 39 C ILE A 4 10.984 2.010 -3.488 1.00 42.42 C ATOM 40 O ILE A 4 11.916 2.743 -3.819 1.00 53.31 O ATOM 41 CB ILE A 4 11.653 -0.313 -2.868 1.00 44.33 C ATOM 42 CG1 ILE A 4 11.607 -1.380 -1.773 1.00 3.45 C ATOM 43 CG2 ILE A 4 13.069 -0.157 -3.404 1.00 12.40 C ATOM 44 CD1 ILE A 4 12.386 -1.005 -0.531 1.00 40.20 C ATOM 0 HA ILE A 4 11.852 1.429 -1.612 1.00 3.43 H new ATOM 0 HB ILE A 4 11.008 -0.632 -3.687 1.00 44.33 H new ATOM 0 HG12 ILE A 4 10.568 -1.563 -1.499 1.00 3.45 H new ATOM 0 HG13 ILE A 4 12.001 -2.315 -2.171 1.00 3.45 H new ATOM 0 HG21 ILE A 4 13.423 -1.116 -3.782 1.00 12.40 H new ATOM 0 HG22 ILE A 4 13.074 0.575 -4.211 1.00 12.40 H new ATOM 0 HG23 ILE A 4 13.726 0.182 -2.603 1.00 12.40 H new ATOM 0 HD11 ILE A 4 12.309 -1.807 0.203 1.00 40.20 H new ATOM 0 HD12 ILE A 4 13.433 -0.850 -0.791 1.00 40.20 H new ATOM 0 HD13 ILE A 4 11.977 -0.087 -0.109 1.00 40.20 H new ATOM 56 N ALA A 5 9.805 2.017 -4.102 1.00 22.14 N ATOM 57 CA ALA A 5 9.532 2.908 -5.223 1.00 23.53 C ATOM 58 C ALA A 5 9.709 4.368 -4.820 1.00 31.55 C ATOM 59 O ALA A 5 9.906 5.237 -5.668 1.00 43.51 O ATOM 60 CB ALA A 5 8.126 2.671 -5.754 1.00 45.14 C ATOM 0 H ALA A 5 9.024 1.415 -3.842 1.00 22.14 H new ATOM 0 HA ALA A 5 10.249 2.688 -6.014 1.00 23.53 H new ATOM 0 HB1 ALA A 5 7.935 3.343 -6.591 1.00 45.14 H new ATOM 0 HB2 ALA A 5 8.033 1.638 -6.089 1.00 45.14 H new ATOM 0 HB3 ALA A 5 7.401 2.862 -4.963 1.00 45.14 H new ATOM 66 N LYS A 6 9.636 4.630 -3.519 1.00 40.31 N ATOM 67 CA LYS A 6 9.788 5.985 -3.002 1.00 43.21 C ATOM 68 C LYS A 6 11.193 6.516 -3.272 1.00 33.33 C ATOM 69 O LYS A 6 11.392 7.721 -3.432 1.00 60.43 O ATOM 70 CB LYS A 6 9.500 6.015 -1.499 1.00 40.15 C ATOM 71 CG LYS A 6 9.906 7.316 -0.828 1.00 61.50 C ATOM 72 CD LYS A 6 9.147 8.500 -1.402 1.00 11.12 C ATOM 73 CE LYS A 6 7.654 8.389 -1.132 1.00 61.12 C ATOM 74 NZ LYS A 6 6.927 9.629 -1.519 1.00 53.42 N ATOM 0 H LYS A 6 9.473 3.922 -2.804 1.00 40.31 H new ATOM 0 HA LYS A 6 9.071 6.626 -3.516 1.00 43.21 H new ATOM 0 HB2 LYS A 6 8.435 5.850 -1.338 1.00 40.15 H new ATOM 0 HB3 LYS A 6 10.026 5.189 -1.020 1.00 40.15 H new ATOM 0 HG2 LYS A 6 9.719 7.248 0.244 1.00 61.50 H new ATOM 0 HG3 LYS A 6 10.977 7.473 -0.955 1.00 61.50 H new ATOM 0 HD2 LYS A 6 9.529 9.424 -0.967 1.00 11.12 H new ATOM 0 HD3 LYS A 6 9.320 8.558 -2.477 1.00 11.12 H new ATOM 0 HE2 LYS A 6 7.247 7.542 -1.684 1.00 61.12 H new ATOM 0 HE3 LYS A 6 7.490 8.187 -0.073 1.00 61.12 H new ATOM 0 HZ1 LYS A 6 5.913 9.513 -1.320 1.00 53.42 H new ATOM 0 HZ2 LYS A 6 7.298 10.433 -0.974 1.00 53.42 H new ATOM 0 HZ3 LYS A 6 7.062 9.808 -2.535 1.00 53.42 H new ATOM 88 N LEU A 7 12.163 5.610 -3.322 1.00 31.34 N ATOM 89 CA LEU A 7 13.549 5.987 -3.574 1.00 25.44 C ATOM 90 C LEU A 7 13.834 6.046 -5.071 1.00 61.30 C ATOM 91 O LEU A 7 14.738 6.754 -5.514 1.00 50.24 O ATOM 92 CB LEU A 7 14.499 4.993 -2.901 1.00 51.43 C ATOM 93 CG LEU A 7 14.376 4.870 -1.382 1.00 52.31 C ATOM 94 CD1 LEU A 7 14.224 6.243 -0.746 1.00 1.31 C ATOM 95 CD2 LEU A 7 13.201 3.977 -1.013 1.00 33.30 C ATOM 0 H LEU A 7 12.015 4.609 -3.191 1.00 31.34 H new ATOM 0 HA LEU A 7 13.712 6.979 -3.153 1.00 25.44 H new ATOM 0 HB2 LEU A 7 14.333 4.009 -3.340 1.00 51.43 H new ATOM 0 HB3 LEU A 7 15.523 5.281 -3.140 1.00 51.43 H new ATOM 0 HG LEU A 7 15.288 4.413 -0.999 1.00 52.31 H new ATOM 0 HD11 LEU A 7 14.138 6.136 0.335 1.00 1.31 H new ATOM 0 HD12 LEU A 7 15.097 6.852 -0.982 1.00 1.31 H new ATOM 0 HD13 LEU A 7 13.328 6.727 -1.135 1.00 1.31 H new ATOM 0 HD21 LEU A 7 13.129 3.901 0.072 1.00 33.30 H new ATOM 0 HD22 LEU A 7 12.280 4.405 -1.409 1.00 33.30 H new ATOM 0 HD23 LEU A 7 13.351 2.984 -1.437 1.00 33.30 H new ATOM 107 N VAL A 8 13.055 5.298 -5.846 1.00 61.13 N ATOM 108 CA VAL A 8 13.221 5.268 -7.294 1.00 71.45 C ATOM 109 C VAL A 8 12.827 6.600 -7.921 1.00 12.52 C ATOM 110 O VAL A 8 13.395 7.016 -8.930 1.00 72.55 O ATOM 111 CB VAL A 8 12.381 4.145 -7.932 1.00 61.12 C ATOM 112 CG1 VAL A 8 12.524 4.165 -9.446 1.00 50.34 C ATOM 113 CG2 VAL A 8 12.786 2.791 -7.368 1.00 41.34 C ATOM 0 H VAL A 8 12.303 4.705 -5.495 1.00 61.13 H new ATOM 0 HA VAL A 8 14.277 5.077 -7.487 1.00 71.45 H new ATOM 0 HB VAL A 8 11.333 4.316 -7.688 1.00 61.12 H new ATOM 0 HG11 VAL A 8 11.924 3.365 -9.879 1.00 50.34 H new ATOM 0 HG12 VAL A 8 12.181 5.125 -9.831 1.00 50.34 H new ATOM 0 HG13 VAL A 8 13.570 4.019 -9.715 1.00 50.34 H new ATOM 0 HG21 VAL A 8 12.183 2.009 -7.830 1.00 41.34 H new ATOM 0 HG22 VAL A 8 13.840 2.609 -7.580 1.00 41.34 H new ATOM 0 HG23 VAL A 8 12.626 2.783 -6.290 1.00 41.34 H new ATOM 123 N ALA A 9 11.850 7.267 -7.314 1.00 42.32 N ATOM 124 CA ALA A 9 11.381 8.555 -7.811 1.00 4.03 C ATOM 125 C ALA A 9 12.115 9.706 -7.131 1.00 21.25 C ATOM 126 O ALA A 9 11.665 10.851 -7.167 1.00 51.21 O ATOM 127 CB ALA A 9 9.880 8.687 -7.601 1.00 61.54 C ATOM 0 H ALA A 9 11.368 6.937 -6.478 1.00 42.32 H new ATOM 0 HA ALA A 9 11.593 8.603 -8.879 1.00 4.03 H new ATOM 0 HB1 ALA A 9 9.544 9.653 -7.977 1.00 61.54 H new ATOM 0 HB2 ALA A 9 9.366 7.890 -8.138 1.00 61.54 H new ATOM 0 HB3 ALA A 9 9.653 8.612 -6.537 1.00 61.54 H new ATOM 133 N LYS A 10 13.248 9.394 -6.509 1.00 54.43 N ATOM 134 CA LYS A 10 14.045 10.402 -5.821 1.00 1.15 C ATOM 135 C LYS A 10 15.505 10.334 -6.259 1.00 34.13 C ATOM 136 O LYS A 10 16.127 11.358 -6.540 1.00 3.13 O ATOM 137 CB LYS A 10 13.947 10.212 -4.305 1.00 61.42 C ATOM 138 CG LYS A 10 14.361 11.438 -3.510 1.00 24.40 C ATOM 139 CD LYS A 10 13.275 12.500 -3.516 1.00 72.33 C ATOM 140 CE LYS A 10 12.077 12.076 -2.681 1.00 14.23 C ATOM 141 NZ LYS A 10 11.108 13.192 -2.495 1.00 74.32 N ATOM 0 H LYS A 10 13.634 8.451 -6.468 1.00 54.43 H new ATOM 0 HA LYS A 10 13.650 11.383 -6.085 1.00 1.15 H new ATOM 0 HB2 LYS A 10 12.921 9.951 -4.046 1.00 61.42 H new ATOM 0 HB3 LYS A 10 14.574 9.370 -4.012 1.00 61.42 H new ATOM 0 HG2 LYS A 10 14.582 11.149 -2.483 1.00 24.40 H new ATOM 0 HG3 LYS A 10 15.278 11.852 -3.929 1.00 24.40 H new ATOM 0 HD2 LYS A 10 13.677 13.436 -3.128 1.00 72.33 H new ATOM 0 HD3 LYS A 10 12.957 12.691 -4.541 1.00 72.33 H new ATOM 0 HE2 LYS A 10 11.576 11.237 -3.164 1.00 14.23 H new ATOM 0 HE3 LYS A 10 12.419 11.726 -1.707 1.00 14.23 H new ATOM 0 HZ1 LYS A 10 10.306 12.863 -1.921 1.00 74.32 H new ATOM 0 HZ2 LYS A 10 11.579 13.983 -2.011 1.00 74.32 H new ATOM 0 HZ3 LYS A 10 10.762 13.510 -3.423 1.00 74.32 H new ATOM 155 N PHE A 11 16.044 9.121 -6.316 1.00 62.22 N ATOM 156 CA PHE A 11 17.431 8.919 -6.721 1.00 54.31 C ATOM 157 C PHE A 11 17.506 8.300 -8.113 1.00 60.54 C ATOM 158 O PHE A 11 17.824 8.977 -9.090 1.00 21.21 O ATOM 159 CB PHE A 11 18.154 8.024 -5.712 1.00 53.44 C ATOM 160 CG PHE A 11 18.350 8.670 -4.371 1.00 15.25 C ATOM 161 CD1 PHE A 11 19.443 9.487 -4.133 1.00 64.11 C ATOM 162 CD2 PHE A 11 17.440 8.461 -3.347 1.00 14.11 C ATOM 163 CE1 PHE A 11 19.626 10.082 -2.899 1.00 22.30 C ATOM 164 CE2 PHE A 11 17.617 9.054 -2.111 1.00 30.43 C ATOM 165 CZ PHE A 11 18.711 9.866 -1.887 1.00 23.20 C ATOM 0 H PHE A 11 15.542 8.263 -6.087 1.00 62.22 H new ATOM 0 HA PHE A 11 17.921 9.892 -6.749 1.00 54.31 H new ATOM 0 HB2 PHE A 11 17.586 7.103 -5.583 1.00 53.44 H new ATOM 0 HB3 PHE A 11 19.126 7.745 -6.118 1.00 53.44 H new ATOM 0 HD1 PHE A 11 20.161 9.661 -4.921 1.00 64.11 H new ATOM 0 HD2 PHE A 11 16.582 7.827 -3.517 1.00 14.11 H new ATOM 0 HE1 PHE A 11 20.484 10.715 -2.726 1.00 22.30 H new ATOM 0 HE2 PHE A 11 16.900 8.882 -1.321 1.00 30.43 H new ATOM 0 HZ PHE A 11 18.851 10.331 -0.922 1.00 23.20 H new ATOM 175 N GLY A 12 17.211 7.006 -8.196 1.00 22.54 N ATOM 176 CA GLY A 12 17.252 6.315 -9.471 1.00 50.14 C ATOM 177 C GLY A 12 17.107 4.814 -9.323 1.00 30.51 C ATOM 178 O GLY A 12 17.460 4.249 -8.288 1.00 31.24 O ATOM 0 H GLY A 12 16.944 6.424 -7.402 1.00 22.54 H new ATOM 0 HA2 GLY A 12 16.454 6.692 -10.111 1.00 50.14 H new ATOM 0 HA3 GLY A 12 18.194 6.538 -9.971 1.00 50.14 H new ATOM 182 N TRP A 13 16.585 4.166 -10.358 1.00 42.24 N ATOM 183 CA TRP A 13 16.393 2.721 -10.338 1.00 33.54 C ATOM 184 C TRP A 13 17.682 2.005 -9.951 1.00 3.11 C ATOM 185 O TRP A 13 17.737 1.258 -8.974 1.00 73.41 O ATOM 186 CB TRP A 13 15.913 2.230 -11.704 1.00 75.43 C ATOM 187 CG TRP A 13 14.565 1.574 -11.660 1.00 65.03 C ATOM 188 CD1 TRP A 13 13.569 1.685 -12.588 1.00 64.20 C ATOM 189 CD2 TRP A 13 14.067 0.708 -10.635 1.00 30.10 C ATOM 190 NE1 TRP A 13 12.482 0.940 -12.201 1.00 74.21 N ATOM 191 CE2 TRP A 13 12.762 0.330 -11.007 1.00 11.21 C ATOM 192 CE3 TRP A 13 14.597 0.213 -9.440 1.00 55.22 C ATOM 193 CZ2 TRP A 13 11.981 -0.517 -10.225 1.00 64.42 C ATOM 194 CZ3 TRP A 13 13.821 -0.628 -8.665 1.00 55.34 C ATOM 195 CH2 TRP A 13 12.525 -0.987 -9.060 1.00 50.24 C ATOM 0 H TRP A 13 16.287 4.619 -11.222 1.00 42.24 H new ATOM 0 HA TRP A 13 15.634 2.492 -9.590 1.00 33.54 H new ATOM 0 HB2 TRP A 13 15.876 3.074 -12.393 1.00 75.43 H new ATOM 0 HB3 TRP A 13 16.640 1.523 -12.104 1.00 75.43 H new ATOM 0 HD1 TRP A 13 13.628 2.272 -13.493 1.00 64.20 H new ATOM 0 HE1 TRP A 13 11.607 0.855 -12.719 1.00 74.21 H new ATOM 0 HE3 TRP A 13 15.595 0.483 -9.128 1.00 55.22 H new ATOM 0 HZ2 TRP A 13 10.982 -0.793 -10.527 1.00 64.42 H new ATOM 0 HZ3 TRP A 13 14.220 -1.015 -7.739 1.00 55.34 H new ATOM 0 HH2 TRP A 13 11.944 -1.647 -8.433 1.00 50.24 H new ATOM 206 N PRO A 14 18.747 2.237 -10.733 1.00 52.52 N ATOM 207 CA PRO A 14 20.056 1.624 -10.491 1.00 1.50 C ATOM 208 C PRO A 14 20.732 2.176 -9.240 1.00 50.03 C ATOM 209 O PRO A 14 21.777 1.679 -8.818 1.00 14.41 O ATOM 210 CB PRO A 14 20.858 1.996 -11.740 1.00 45.25 C ATOM 211 CG PRO A 14 20.215 3.241 -12.247 1.00 63.22 C ATOM 212 CD PRO A 14 18.754 3.117 -11.914 1.00 42.02 C ATOM 0 HA PRO A 14 19.978 0.550 -10.322 1.00 1.50 H new ATOM 0 HB2 PRO A 14 21.908 2.162 -11.501 1.00 45.25 H new ATOM 0 HB3 PRO A 14 20.822 1.201 -12.485 1.00 45.25 H new ATOM 0 HG2 PRO A 14 20.649 4.124 -11.777 1.00 63.22 H new ATOM 0 HG3 PRO A 14 20.363 3.347 -13.322 1.00 63.22 H new ATOM 0 HD2 PRO A 14 18.308 4.087 -11.695 1.00 42.02 H new ATOM 0 HD3 PRO A 14 18.189 2.686 -12.740 1.00 42.02 H new ATOM 220 N ILE A 15 20.130 3.204 -8.653 1.00 14.25 N ATOM 221 CA ILE A 15 20.673 3.821 -7.449 1.00 43.31 C ATOM 222 C ILE A 15 20.027 3.243 -6.195 1.00 13.52 C ATOM 223 O ILE A 15 20.599 3.299 -5.106 1.00 61.13 O ATOM 224 CB ILE A 15 20.473 5.348 -7.460 1.00 14.24 C ATOM 225 CG1 ILE A 15 21.174 5.968 -8.670 1.00 54.41 C ATOM 226 CG2 ILE A 15 20.994 5.960 -6.168 1.00 21.11 C ATOM 227 CD1 ILE A 15 22.677 5.806 -8.646 1.00 43.21 C ATOM 0 H ILE A 15 19.266 3.628 -8.991 1.00 14.25 H new ATOM 0 HA ILE A 15 21.741 3.603 -7.437 1.00 43.31 H new ATOM 0 HB ILE A 15 19.406 5.559 -7.535 1.00 14.24 H new ATOM 0 HG12 ILE A 15 20.782 5.513 -9.579 1.00 54.41 H new ATOM 0 HG13 ILE A 15 20.932 7.030 -8.715 1.00 54.41 H new ATOM 0 HG21 ILE A 15 20.846 7.040 -6.191 1.00 21.11 H new ATOM 0 HG22 ILE A 15 20.453 5.537 -5.321 1.00 21.11 H new ATOM 0 HG23 ILE A 15 22.057 5.742 -6.065 1.00 21.11 H new ATOM 0 HD11 ILE A 15 23.107 6.269 -9.534 1.00 43.21 H new ATOM 0 HD12 ILE A 15 23.081 6.286 -7.755 1.00 43.21 H new ATOM 0 HD13 ILE A 15 22.928 4.745 -8.632 1.00 43.21 H new ATOM 239 N VAL A 16 18.830 2.687 -6.355 1.00 62.11 N ATOM 240 CA VAL A 16 18.106 2.095 -5.236 1.00 41.43 C ATOM 241 C VAL A 16 18.382 0.600 -5.132 1.00 62.32 C ATOM 242 O VAL A 16 18.289 0.013 -4.054 1.00 3.34 O ATOM 243 CB VAL A 16 16.588 2.318 -5.370 1.00 11.01 C ATOM 244 CG1 VAL A 16 16.256 3.800 -5.283 1.00 74.24 C ATOM 245 CG2 VAL A 16 16.075 1.723 -6.673 1.00 2.42 C ATOM 0 H VAL A 16 18.341 2.634 -7.249 1.00 62.11 H new ATOM 0 HA VAL A 16 18.460 2.590 -4.332 1.00 41.43 H new ATOM 0 HB VAL A 16 16.089 1.810 -4.545 1.00 11.01 H new ATOM 0 HG11 VAL A 16 15.179 3.938 -5.380 1.00 74.24 H new ATOM 0 HG12 VAL A 16 16.587 4.191 -4.321 1.00 74.24 H new ATOM 0 HG13 VAL A 16 16.764 4.334 -6.086 1.00 74.24 H new ATOM 0 HG21 VAL A 16 15.001 1.890 -6.751 1.00 2.42 H new ATOM 0 HG22 VAL A 16 16.578 2.200 -7.514 1.00 2.42 H new ATOM 0 HG23 VAL A 16 16.278 0.652 -6.689 1.00 2.42 H new ATOM 255 N LYS A 17 18.723 -0.013 -6.261 1.00 32.33 N ATOM 256 CA LYS A 17 19.015 -1.441 -6.298 1.00 70.42 C ATOM 257 C LYS A 17 20.266 -1.762 -5.487 1.00 62.20 C ATOM 258 O LYS A 17 20.441 -2.885 -5.013 1.00 71.25 O ATOM 259 CB LYS A 17 19.198 -1.908 -7.744 1.00 42.42 C ATOM 260 CG LYS A 17 17.917 -2.405 -8.390 1.00 33.42 C ATOM 261 CD LYS A 17 17.632 -3.852 -8.021 1.00 52.31 C ATOM 262 CE LYS A 17 18.503 -4.812 -8.817 1.00 12.30 C ATOM 263 NZ LYS A 17 17.917 -6.180 -8.868 1.00 52.32 N ATOM 0 H LYS A 17 18.804 0.457 -7.163 1.00 32.33 H new ATOM 0 HA LYS A 17 18.171 -1.970 -5.856 1.00 70.42 H new ATOM 0 HB2 LYS A 17 19.597 -1.084 -8.335 1.00 42.42 H new ATOM 0 HB3 LYS A 17 19.940 -2.706 -7.768 1.00 42.42 H new ATOM 0 HG2 LYS A 17 17.083 -1.777 -8.076 1.00 33.42 H new ATOM 0 HG3 LYS A 17 17.995 -2.313 -9.473 1.00 33.42 H new ATOM 0 HD2 LYS A 17 17.808 -3.998 -6.955 1.00 52.31 H new ATOM 0 HD3 LYS A 17 16.581 -4.075 -8.204 1.00 52.31 H new ATOM 0 HE2 LYS A 17 18.629 -4.433 -9.831 1.00 12.30 H new ATOM 0 HE3 LYS A 17 19.496 -4.859 -8.369 1.00 12.30 H new ATOM 0 HZ1 LYS A 17 18.540 -6.804 -9.419 1.00 52.32 H new ATOM 0 HZ2 LYS A 17 17.821 -6.553 -7.902 1.00 52.32 H new ATOM 0 HZ3 LYS A 17 16.981 -6.140 -9.319 1.00 52.32 H new ATOM 277 N LYS A 18 21.134 -0.769 -5.329 1.00 42.30 N ATOM 278 CA LYS A 18 22.368 -0.943 -4.573 1.00 25.43 C ATOM 279 C LYS A 18 22.098 -0.896 -3.072 1.00 64.52 C ATOM 280 O LYS A 18 22.563 -1.754 -2.321 1.00 32.31 O ATOM 281 CB LYS A 18 23.382 0.139 -4.953 1.00 74.43 C ATOM 282 CG LYS A 18 24.537 -0.378 -5.793 1.00 22.44 C ATOM 283 CD LYS A 18 25.684 0.617 -5.835 1.00 65.02 C ATOM 284 CE LYS A 18 25.265 1.923 -6.492 1.00 0.21 C ATOM 285 NZ LYS A 18 26.440 2.746 -6.892 1.00 24.45 N ATOM 0 H LYS A 18 21.005 0.166 -5.715 1.00 42.30 H new ATOM 0 HA LYS A 18 22.780 -1.921 -4.821 1.00 25.43 H new ATOM 0 HB2 LYS A 18 22.869 0.929 -5.502 1.00 74.43 H new ATOM 0 HB3 LYS A 18 23.779 0.589 -4.043 1.00 74.43 H new ATOM 0 HG2 LYS A 18 24.890 -1.325 -5.384 1.00 22.44 H new ATOM 0 HG3 LYS A 18 24.190 -0.578 -6.807 1.00 22.44 H new ATOM 0 HD2 LYS A 18 26.033 0.814 -4.822 1.00 65.02 H new ATOM 0 HD3 LYS A 18 26.522 0.185 -6.383 1.00 65.02 H new ATOM 0 HE2 LYS A 18 24.656 1.708 -7.370 1.00 0.21 H new ATOM 0 HE3 LYS A 18 24.641 2.492 -5.803 1.00 0.21 H new ATOM 0 HZ1 LYS A 18 26.112 3.627 -7.336 1.00 24.45 H new ATOM 0 HZ2 LYS A 18 27.008 2.973 -6.051 1.00 24.45 H new ATOM 0 HZ3 LYS A 18 27.022 2.213 -7.569 1.00 24.45 H new ATOM 299 N TYR A 19 21.344 0.109 -2.643 1.00 2.23 N ATOM 300 CA TYR A 19 21.013 0.268 -1.232 1.00 22.13 C ATOM 301 C TYR A 19 19.637 -0.315 -0.926 1.00 54.42 C ATOM 302 O TYR A 19 18.998 0.055 0.060 1.00 42.35 O ATOM 303 CB TYR A 19 21.052 1.746 -0.840 1.00 41.02 C ATOM 304 CG TYR A 19 22.383 2.409 -1.112 1.00 4.55 C ATOM 305 CD1 TYR A 19 22.737 2.802 -2.397 1.00 31.22 C ATOM 306 CD2 TYR A 19 23.288 2.643 -0.083 1.00 41.03 C ATOM 307 CE1 TYR A 19 23.952 3.408 -2.650 1.00 25.32 C ATOM 308 CE2 TYR A 19 24.505 3.250 -0.327 1.00 21.43 C ATOM 309 CZ TYR A 19 24.833 3.630 -1.611 1.00 72.24 C ATOM 310 OH TYR A 19 26.045 4.233 -1.858 1.00 72.02 O ATOM 0 H TYR A 19 20.950 0.826 -3.252 1.00 2.23 H new ATOM 0 HA TYR A 19 21.756 -0.275 -0.648 1.00 22.13 H new ATOM 0 HB2 TYR A 19 20.272 2.278 -1.385 1.00 41.02 H new ATOM 0 HB3 TYR A 19 20.820 1.838 0.221 1.00 41.02 H new ATOM 0 HD1 TYR A 19 22.050 2.631 -3.212 1.00 31.22 H new ATOM 0 HD2 TYR A 19 23.036 2.345 0.924 1.00 41.03 H new ATOM 0 HE1 TYR A 19 24.211 3.706 -3.655 1.00 25.32 H new ATOM 0 HE2 TYR A 19 25.196 3.426 0.484 1.00 21.43 H new ATOM 0 HH TYR A 19 26.546 4.316 -1.020 1.00 72.02 H new ATOM 320 N TYR A 20 19.186 -1.228 -1.778 1.00 70.44 N ATOM 321 CA TYR A 20 17.885 -1.862 -1.602 1.00 73.02 C ATOM 322 C TYR A 20 17.861 -2.715 -0.338 1.00 30.23 C ATOM 323 O TYR A 20 16.878 -2.721 0.404 1.00 61.12 O ATOM 324 CB TYR A 20 17.545 -2.724 -2.819 1.00 71.31 C ATOM 325 CG TYR A 20 16.334 -3.606 -2.617 1.00 75.30 C ATOM 326 CD1 TYR A 20 15.216 -3.140 -1.935 1.00 43.31 C ATOM 327 CD2 TYR A 20 16.306 -4.906 -3.107 1.00 23.11 C ATOM 328 CE1 TYR A 20 14.107 -3.942 -1.747 1.00 44.04 C ATOM 329 CE2 TYR A 20 15.201 -5.715 -2.925 1.00 43.12 C ATOM 330 CZ TYR A 20 14.105 -5.228 -2.245 1.00 35.53 C ATOM 331 OH TYR A 20 13.002 -6.032 -2.060 1.00 44.44 O ATOM 0 H TYR A 20 19.702 -1.546 -2.598 1.00 70.44 H new ATOM 0 HA TYR A 20 17.137 -1.076 -1.502 1.00 73.02 H new ATOM 0 HB2 TYR A 20 17.372 -2.074 -3.677 1.00 71.31 H new ATOM 0 HB3 TYR A 20 18.404 -3.350 -3.062 1.00 71.31 H new ATOM 0 HD1 TYR A 20 15.214 -2.133 -1.545 1.00 43.31 H new ATOM 0 HD2 TYR A 20 17.163 -5.291 -3.640 1.00 23.11 H new ATOM 0 HE1 TYR A 20 13.247 -3.564 -1.214 1.00 44.04 H new ATOM 0 HE2 TYR A 20 15.196 -6.723 -3.313 1.00 43.12 H new ATOM 0 HH TYR A 20 12.976 -6.342 -1.131 1.00 44.44 H new ATOM 341 N LYS A 21 18.951 -3.435 -0.097 1.00 64.33 N ATOM 342 CA LYS A 21 19.060 -4.292 1.078 1.00 53.13 C ATOM 343 C LYS A 21 18.849 -3.489 2.357 1.00 4.05 C ATOM 344 O LYS A 21 17.975 -3.807 3.163 1.00 53.43 O ATOM 345 CB LYS A 21 20.428 -4.976 1.111 1.00 2.02 C ATOM 346 CG LYS A 21 20.566 -6.006 2.219 1.00 62.33 C ATOM 347 CD LYS A 21 19.861 -7.305 1.863 1.00 10.55 C ATOM 348 CE LYS A 21 20.731 -8.188 0.982 1.00 35.23 C ATOM 349 NZ LYS A 21 21.631 -9.060 1.787 1.00 15.12 N ATOM 0 H LYS A 21 19.773 -3.442 -0.701 1.00 64.33 H new ATOM 0 HA LYS A 21 18.283 -5.053 1.016 1.00 53.13 H new ATOM 0 HB2 LYS A 21 20.606 -5.461 0.151 1.00 2.02 H new ATOM 0 HB3 LYS A 21 21.201 -4.218 1.233 1.00 2.02 H new ATOM 0 HG2 LYS A 21 21.622 -6.203 2.405 1.00 62.33 H new ATOM 0 HG3 LYS A 21 20.149 -5.606 3.143 1.00 62.33 H new ATOM 0 HD2 LYS A 21 19.603 -7.842 2.776 1.00 10.55 H new ATOM 0 HD3 LYS A 21 18.926 -7.084 1.348 1.00 10.55 H new ATOM 0 HE2 LYS A 21 20.096 -8.808 0.349 1.00 35.23 H new ATOM 0 HE3 LYS A 21 21.329 -7.563 0.319 1.00 35.23 H new ATOM 0 HZ1 LYS A 21 22.207 -9.646 1.150 1.00 15.12 H new ATOM 0 HZ2 LYS A 21 22.255 -8.469 2.372 1.00 15.12 H new ATOM 0 HZ3 LYS A 21 21.060 -9.675 2.401 1.00 15.12 H new ATOM 363 N GLN A 22 19.656 -2.448 2.537 1.00 51.23 N ATOM 364 CA GLN A 22 19.556 -1.600 3.719 1.00 44.23 C ATOM 365 C GLN A 22 18.149 -1.031 3.864 1.00 73.41 C ATOM 366 O GLN A 22 17.503 -1.204 4.898 1.00 30.11 O ATOM 367 CB GLN A 22 20.574 -0.460 3.642 1.00 71.23 C ATOM 368 CG GLN A 22 22.018 -0.934 3.635 1.00 44.24 C ATOM 369 CD GLN A 22 22.271 -2.052 4.626 1.00 33.51 C ATOM 370 OE1 GLN A 22 22.213 -1.847 5.839 1.00 62.41 O ATOM 371 NE2 GLN A 22 22.552 -3.245 4.114 1.00 21.15 N ATOM 0 H GLN A 22 20.386 -2.172 1.880 1.00 51.23 H new ATOM 0 HA GLN A 22 19.772 -2.213 4.594 1.00 44.23 H new ATOM 0 HB2 GLN A 22 20.387 0.123 2.740 1.00 71.23 H new ATOM 0 HB3 GLN A 22 20.424 0.208 4.490 1.00 71.23 H new ATOM 0 HG2 GLN A 22 22.279 -1.276 2.633 1.00 44.24 H new ATOM 0 HG3 GLN A 22 22.673 -0.094 3.866 1.00 44.24 H new ATOM 0 HE21 GLN A 22 22.590 -3.370 3.102 1.00 21.15 H new ATOM 0 HE22 GLN A 22 22.730 -4.036 4.732 1.00 21.15 H new ATOM 380 N ILE A 23 17.679 -0.353 2.822 1.00 25.12 N ATOM 381 CA ILE A 23 16.348 0.240 2.834 1.00 30.12 C ATOM 382 C ILE A 23 15.295 -0.782 3.250 1.00 0.31 C ATOM 383 O ILE A 23 14.632 -0.622 4.274 1.00 34.23 O ATOM 384 CB ILE A 23 15.974 0.813 1.454 1.00 23.23 C ATOM 385 CG1 ILE A 23 16.968 1.902 1.044 1.00 72.41 C ATOM 386 CG2 ILE A 23 14.556 1.363 1.476 1.00 61.14 C ATOM 387 CD1 ILE A 23 17.036 2.126 -0.451 1.00 35.35 C ATOM 0 H ILE A 23 18.201 -0.201 1.959 1.00 25.12 H new ATOM 0 HA ILE A 23 16.371 1.052 3.561 1.00 30.12 H new ATOM 0 HB ILE A 23 16.020 0.010 0.718 1.00 23.23 H new ATOM 0 HG12 ILE A 23 16.692 2.837 1.531 1.00 72.41 H new ATOM 0 HG13 ILE A 23 17.960 1.634 1.409 1.00 72.41 H new ATOM 0 HG21 ILE A 23 14.306 1.764 0.494 1.00 61.14 H new ATOM 0 HG22 ILE A 23 13.860 0.564 1.729 1.00 61.14 H new ATOM 0 HG23 ILE A 23 14.485 2.156 2.221 1.00 61.14 H new ATOM 0 HD11 ILE A 23 17.760 2.911 -0.669 1.00 35.35 H new ATOM 0 HD12 ILE A 23 17.342 1.203 -0.944 1.00 35.35 H new ATOM 0 HD13 ILE A 23 16.055 2.425 -0.819 1.00 35.35 H new ATOM 399 N MET A 24 15.149 -1.832 2.449 1.00 32.12 N ATOM 400 CA MET A 24 14.178 -2.882 2.736 1.00 22.11 C ATOM 401 C MET A 24 14.407 -3.469 4.125 1.00 23.41 C ATOM 402 O MET A 24 13.471 -3.937 4.772 1.00 20.33 O ATOM 403 CB MET A 24 14.264 -3.987 1.682 1.00 60.42 C ATOM 404 CG MET A 24 12.928 -4.650 1.386 1.00 44.01 C ATOM 405 SD MET A 24 13.090 -6.410 1.029 1.00 41.15 S ATOM 406 CE MET A 24 11.551 -7.034 1.698 1.00 33.22 C ATOM 0 H MET A 24 15.690 -1.979 1.597 1.00 32.12 H new ATOM 0 HA MET A 24 13.182 -2.440 2.708 1.00 22.11 H new ATOM 0 HB2 MET A 24 14.664 -3.567 0.759 1.00 60.42 H new ATOM 0 HB3 MET A 24 14.970 -4.746 2.020 1.00 60.42 H new ATOM 0 HG2 MET A 24 12.263 -4.516 2.239 1.00 44.01 H new ATOM 0 HG3 MET A 24 12.460 -4.152 0.536 1.00 44.01 H new ATOM 0 HE1 MET A 24 11.502 -8.113 1.553 1.00 33.22 H new ATOM 0 HE2 MET A 24 11.499 -6.808 2.763 1.00 33.22 H new ATOM 0 HE3 MET A 24 10.713 -6.561 1.186 1.00 33.22 H new ATOM 416 N GLN A 25 15.657 -3.441 4.576 1.00 64.31 N ATOM 417 CA GLN A 25 16.008 -3.972 5.888 1.00 71.21 C ATOM 418 C GLN A 25 15.508 -3.054 6.998 1.00 2.41 C ATOM 419 O GLN A 25 15.307 -3.487 8.133 1.00 52.12 O ATOM 420 CB GLN A 25 17.523 -4.151 6.001 1.00 71.11 C ATOM 421 CG GLN A 25 18.014 -5.503 5.510 1.00 61.22 C ATOM 422 CD GLN A 25 17.853 -6.595 6.549 1.00 73.32 C ATOM 423 OE1 GLN A 25 17.025 -7.494 6.398 1.00 71.42 O ATOM 424 NE2 GLN A 25 18.645 -6.523 7.612 1.00 61.21 N ATOM 0 H GLN A 25 16.443 -3.056 4.052 1.00 64.31 H new ATOM 0 HA GLN A 25 15.526 -4.943 6.000 1.00 71.21 H new ATOM 0 HB2 GLN A 25 18.017 -3.365 5.430 1.00 71.11 H new ATOM 0 HB3 GLN A 25 17.819 -4.022 7.042 1.00 71.11 H new ATOM 0 HG2 GLN A 25 17.465 -5.780 4.610 1.00 61.22 H new ATOM 0 HG3 GLN A 25 19.065 -5.424 5.231 1.00 61.22 H new ATOM 0 HE21 GLN A 25 19.317 -5.760 7.696 1.00 61.21 H new ATOM 0 HE22 GLN A 25 18.581 -7.230 8.344 1.00 61.21 H new ATOM 433 N PHE A 26 15.310 -1.783 6.664 1.00 44.23 N ATOM 434 CA PHE A 26 14.835 -0.802 7.633 1.00 64.31 C ATOM 435 C PHE A 26 13.311 -0.795 7.697 1.00 71.02 C ATOM 436 O PHE A 26 12.724 -0.913 8.773 1.00 73.43 O ATOM 437 CB PHE A 26 15.349 0.593 7.272 1.00 54.23 C ATOM 438 CG PHE A 26 16.830 0.754 7.458 1.00 64.33 C ATOM 439 CD1 PHE A 26 17.458 0.253 8.587 1.00 64.34 C ATOM 440 CD2 PHE A 26 17.595 1.405 6.504 1.00 42.05 C ATOM 441 CE1 PHE A 26 18.822 0.400 8.760 1.00 34.15 C ATOM 442 CE2 PHE A 26 18.959 1.555 6.672 1.00 70.23 C ATOM 443 CZ PHE A 26 19.573 1.051 7.801 1.00 20.54 C ATOM 0 H PHE A 26 15.471 -1.408 5.729 1.00 44.23 H new ATOM 0 HA PHE A 26 15.221 -1.081 8.614 1.00 64.31 H new ATOM 0 HB2 PHE A 26 15.096 0.807 6.233 1.00 54.23 H new ATOM 0 HB3 PHE A 26 14.832 1.332 7.885 1.00 54.23 H new ATOM 0 HD1 PHE A 26 16.876 -0.258 9.340 1.00 64.34 H new ATOM 0 HD2 PHE A 26 17.120 1.800 5.618 1.00 42.05 H new ATOM 0 HE1 PHE A 26 19.300 0.006 9.645 1.00 34.15 H new ATOM 0 HE2 PHE A 26 19.543 2.066 5.921 1.00 70.23 H new ATOM 0 HZ PHE A 26 20.639 1.166 7.934 1.00 20.54 H new ATOM 453 N ILE A 27 12.677 -0.655 6.538 1.00 51.34 N ATOM 454 CA ILE A 27 11.221 -0.632 6.461 1.00 24.43 C ATOM 455 C ILE A 27 10.615 -1.828 7.187 1.00 75.41 C ATOM 456 O ILE A 27 9.505 -1.751 7.713 1.00 70.24 O ATOM 457 CB ILE A 27 10.734 -0.631 5.000 1.00 22.42 C ATOM 458 CG1 ILE A 27 11.058 -1.968 4.331 1.00 63.53 C ATOM 459 CG2 ILE A 27 11.367 0.519 4.232 1.00 51.13 C ATOM 460 CD1 ILE A 27 10.610 -2.046 2.888 1.00 30.32 C ATOM 0 H ILE A 27 13.148 -0.556 5.639 1.00 51.34 H new ATOM 0 HA ILE A 27 10.893 0.288 6.944 1.00 24.43 H new ATOM 0 HB ILE A 27 9.653 -0.495 4.993 1.00 22.42 H new ATOM 0 HG12 ILE A 27 12.134 -2.138 4.379 1.00 63.53 H new ATOM 0 HG13 ILE A 27 10.583 -2.771 4.894 1.00 63.53 H new ATOM 0 HG21 ILE A 27 11.013 0.506 3.201 1.00 51.13 H new ATOM 0 HG22 ILE A 27 11.091 1.464 4.699 1.00 51.13 H new ATOM 0 HG23 ILE A 27 12.452 0.412 4.245 1.00 51.13 H new ATOM 0 HD11 ILE A 27 10.872 -3.021 2.478 1.00 30.32 H new ATOM 0 HD12 ILE A 27 9.530 -1.908 2.834 1.00 30.32 H new ATOM 0 HD13 ILE A 27 11.105 -1.265 2.311 1.00 30.32 H new ATOM 472 N GLY A 28 11.352 -2.935 7.213 1.00 51.40 N ATOM 473 CA GLY A 28 10.871 -4.131 7.878 1.00 31.24 C ATOM 474 C GLY A 28 10.536 -3.889 9.337 1.00 52.24 C ATOM 475 O GLY A 28 9.770 -4.642 9.937 1.00 24.12 O ATOM 0 H GLY A 28 12.274 -3.024 6.785 1.00 51.40 H new ATOM 0 HA2 GLY A 28 9.985 -4.499 7.361 1.00 31.24 H new ATOM 0 HA3 GLY A 28 11.628 -4.912 7.807 1.00 31.24 H new ATOM 479 N GLU A 29 11.112 -2.835 9.907 1.00 34.24 N ATOM 480 CA GLU A 29 10.871 -2.498 11.306 1.00 71.15 C ATOM 481 C GLU A 29 9.739 -1.483 11.433 1.00 11.32 C ATOM 482 O GLU A 29 8.625 -1.825 11.827 1.00 53.03 O ATOM 483 CB GLU A 29 12.144 -1.942 11.946 1.00 44.34 C ATOM 484 CG GLU A 29 11.921 -1.343 13.324 1.00 2.21 C ATOM 485 CD GLU A 29 11.355 -2.345 14.311 1.00 21.30 C ATOM 486 OE1 GLU A 29 12.061 -3.325 14.632 1.00 52.53 O ATOM 487 OE2 GLU A 29 10.207 -2.151 14.762 1.00 21.12 O ATOM 0 H GLU A 29 11.748 -2.201 9.423 1.00 34.24 H new ATOM 0 HA GLU A 29 10.579 -3.409 11.828 1.00 71.15 H new ATOM 0 HB2 GLU A 29 12.881 -2.741 12.022 1.00 44.34 H new ATOM 0 HB3 GLU A 29 12.566 -1.179 11.292 1.00 44.34 H new ATOM 0 HG2 GLU A 29 12.866 -0.957 13.706 1.00 2.21 H new ATOM 0 HG3 GLU A 29 11.241 -0.495 13.242 1.00 2.21 H new ATOM 494 N GLY A 30 10.034 -0.230 11.098 1.00 63.43 N ATOM 495 CA GLY A 30 9.032 0.816 11.182 1.00 5.21 C ATOM 496 C GLY A 30 9.619 2.198 10.973 1.00 11.31 C ATOM 497 O GLY A 30 9.335 3.122 11.736 1.00 75.05 O ATOM 0 H GLY A 30 10.949 0.079 10.770 1.00 63.43 H new ATOM 0 HA2 GLY A 30 8.259 0.636 10.435 1.00 5.21 H new ATOM 0 HA3 GLY A 30 8.548 0.774 12.158 1.00 5.21 H new ATOM 501 N TRP A 31 10.440 2.340 9.939 1.00 2.33 N ATOM 502 CA TRP A 31 11.070 3.620 9.634 1.00 53.13 C ATOM 503 C TRP A 31 10.031 4.646 9.193 1.00 4.13 C ATOM 504 O TRP A 31 8.838 4.350 9.137 1.00 2.34 O ATOM 505 CB TRP A 31 12.126 3.444 8.542 1.00 41.24 C ATOM 506 CG TRP A 31 13.499 3.178 9.081 1.00 71.53 C ATOM 507 CD1 TRP A 31 13.833 2.303 10.075 1.00 65.34 C ATOM 508 CD2 TRP A 31 14.721 3.792 8.656 1.00 35.22 C ATOM 509 NE1 TRP A 31 15.190 2.336 10.294 1.00 54.24 N ATOM 510 CE2 TRP A 31 15.757 3.241 9.436 1.00 54.04 C ATOM 511 CE3 TRP A 31 15.040 4.752 7.692 1.00 24.33 C ATOM 512 CZ2 TRP A 31 17.087 3.621 9.280 1.00 61.40 C ATOM 513 CZ3 TRP A 31 16.361 5.128 7.539 1.00 23.43 C ATOM 514 CH2 TRP A 31 17.372 4.563 8.329 1.00 75.51 C ATOM 0 H TRP A 31 10.685 1.586 9.298 1.00 2.33 H new ATOM 0 HA TRP A 31 11.552 3.985 10.541 1.00 53.13 H new ATOM 0 HB2 TRP A 31 11.833 2.620 7.892 1.00 41.24 H new ATOM 0 HB3 TRP A 31 12.153 4.342 7.925 1.00 41.24 H new ATOM 0 HD1 TRP A 31 13.134 1.677 10.610 1.00 65.34 H new ATOM 0 HE1 TRP A 31 15.693 1.777 10.983 1.00 54.24 H new ATOM 0 HE3 TRP A 31 14.268 5.192 7.078 1.00 24.33 H new ATOM 0 HZ2 TRP A 31 17.867 3.187 9.888 1.00 61.40 H new ATOM 0 HZ3 TRP A 31 16.619 5.870 6.798 1.00 23.43 H new ATOM 0 HH2 TRP A 31 18.395 4.877 8.184 1.00 75.51 H new ATOM 525 N ALA A 32 10.493 5.853 8.881 1.00 22.44 N ATOM 526 CA ALA A 32 9.604 6.921 8.444 1.00 52.33 C ATOM 527 C ALA A 32 9.443 6.915 6.927 1.00 1.33 C ATOM 528 O ALA A 32 9.862 5.974 6.253 1.00 25.02 O ATOM 529 CB ALA A 32 10.127 8.270 8.916 1.00 61.24 C ATOM 0 H ALA A 32 11.478 6.115 8.923 1.00 22.44 H new ATOM 0 HA ALA A 32 8.624 6.748 8.888 1.00 52.33 H new ATOM 0 HB1 ALA A 32 9.453 9.059 8.582 1.00 61.24 H new ATOM 0 HB2 ALA A 32 10.184 8.278 10.004 1.00 61.24 H new ATOM 0 HB3 ALA A 32 11.120 8.441 8.500 1.00 61.24 H new ATOM 535 N ILE A 33 8.833 7.970 6.397 1.00 4.35 N ATOM 536 CA ILE A 33 8.618 8.086 4.960 1.00 22.35 C ATOM 537 C ILE A 33 9.609 9.060 4.333 1.00 62.24 C ATOM 538 O ILE A 33 9.712 9.155 3.110 1.00 31.14 O ATOM 539 CB ILE A 33 7.185 8.552 4.641 1.00 24.35 C ATOM 540 CG1 ILE A 33 6.908 8.430 3.142 1.00 70.53 C ATOM 541 CG2 ILE A 33 6.978 9.985 5.109 1.00 60.50 C ATOM 542 CD1 ILE A 33 5.438 8.309 2.807 1.00 32.10 C ATOM 0 H ILE A 33 8.479 8.757 6.941 1.00 4.35 H new ATOM 0 HA ILE A 33 8.771 7.093 4.537 1.00 22.35 H new ATOM 0 HB ILE A 33 6.483 7.911 5.174 1.00 24.35 H new ATOM 0 HG12 ILE A 33 7.318 9.302 2.633 1.00 70.53 H new ATOM 0 HG13 ILE A 33 7.434 7.558 2.753 1.00 70.53 H new ATOM 0 HG21 ILE A 33 5.961 10.300 4.877 1.00 60.50 H new ATOM 0 HG22 ILE A 33 7.139 10.043 6.185 1.00 60.50 H new ATOM 0 HG23 ILE A 33 7.686 10.640 4.601 1.00 60.50 H new ATOM 0 HD11 ILE A 33 5.317 8.226 1.727 1.00 32.10 H new ATOM 0 HD12 ILE A 33 5.027 7.421 3.287 1.00 32.10 H new ATOM 0 HD13 ILE A 33 4.909 9.192 3.165 1.00 32.10 H new ATOM 554 N ASN A 34 10.338 9.781 5.178 1.00 25.33 N ATOM 555 CA ASN A 34 11.323 10.747 4.706 1.00 3.33 C ATOM 556 C ASN A 34 12.701 10.449 5.290 1.00 41.15 C ATOM 557 O ASN A 34 13.576 11.315 5.318 1.00 24.41 O ATOM 558 CB ASN A 34 10.895 12.168 5.081 1.00 31.52 C ATOM 559 CG ASN A 34 10.821 12.372 6.582 1.00 3.00 C ATOM 560 OD1 ASN A 34 11.839 12.340 7.275 1.00 54.54 O ATOM 561 ND2 ASN A 34 9.613 12.583 7.092 1.00 63.13 N ATOM 0 H ASN A 34 10.265 9.715 6.193 1.00 25.33 H new ATOM 0 HA ASN A 34 11.382 10.666 3.621 1.00 3.33 H new ATOM 0 HB2 ASN A 34 11.600 12.881 4.654 1.00 31.52 H new ATOM 0 HB3 ASN A 34 9.921 12.380 4.640 1.00 31.52 H new ATOM 0 HD21 ASN A 34 9.501 12.727 8.096 1.00 63.13 H new ATOM 0 HD22 ASN A 34 8.797 12.601 6.480 1.00 63.13 H new ATOM 568 N LYS A 35 12.887 9.218 5.754 1.00 42.04 N ATOM 569 CA LYS A 35 14.158 8.803 6.335 1.00 64.13 C ATOM 570 C LYS A 35 15.025 8.095 5.298 1.00 20.34 C ATOM 571 O LYS A 35 16.161 8.498 5.046 1.00 73.15 O ATOM 572 CB LYS A 35 13.918 7.880 7.531 1.00 23.52 C ATOM 573 CG LYS A 35 13.516 8.616 8.797 1.00 2.31 C ATOM 574 CD LYS A 35 14.693 8.781 9.744 1.00 31.54 C ATOM 575 CE LYS A 35 14.236 9.196 11.134 1.00 12.32 C ATOM 576 NZ LYS A 35 13.583 8.073 11.863 1.00 43.35 N ATOM 0 H LYS A 35 12.173 8.490 5.739 1.00 42.04 H new ATOM 0 HA LYS A 35 14.684 9.696 6.673 1.00 64.13 H new ATOM 0 HB2 LYS A 35 13.138 7.163 7.275 1.00 23.52 H new ATOM 0 HB3 LYS A 35 14.825 7.308 7.726 1.00 23.52 H new ATOM 0 HG2 LYS A 35 13.116 9.596 8.538 1.00 2.31 H new ATOM 0 HG3 LYS A 35 12.718 8.069 9.299 1.00 2.31 H new ATOM 0 HD2 LYS A 35 15.245 7.843 9.806 1.00 31.54 H new ATOM 0 HD3 LYS A 35 15.379 9.529 9.347 1.00 31.54 H new ATOM 0 HE2 LYS A 35 15.093 9.551 11.707 1.00 12.32 H new ATOM 0 HE3 LYS A 35 13.539 10.030 11.053 1.00 12.32 H new ATOM 0 HZ1 LYS A 35 13.501 8.315 12.871 1.00 43.35 H new ATOM 0 HZ2 LYS A 35 12.635 7.907 11.468 1.00 43.35 H new ATOM 0 HZ3 LYS A 35 14.157 7.212 11.759 1.00 43.35 H new ATOM 590 N ILE A 36 14.482 7.039 4.701 1.00 12.33 N ATOM 591 CA ILE A 36 15.205 6.278 3.691 1.00 61.43 C ATOM 592 C ILE A 36 15.790 7.197 2.624 1.00 62.32 C ATOM 593 O ILE A 36 16.841 6.908 2.050 1.00 10.43 O ATOM 594 CB ILE A 36 14.295 5.236 3.013 1.00 45.25 C ATOM 595 CG1 ILE A 36 12.938 5.856 2.675 1.00 71.23 C ATOM 596 CG2 ILE A 36 14.120 4.021 3.911 1.00 64.12 C ATOM 597 CD1 ILE A 36 12.070 4.972 1.806 1.00 12.33 C ATOM 0 H ILE A 36 13.544 6.692 4.900 1.00 12.33 H new ATOM 0 HA ILE A 36 16.015 5.761 4.205 1.00 61.43 H new ATOM 0 HB ILE A 36 14.767 4.912 2.085 1.00 45.25 H new ATOM 0 HG12 ILE A 36 12.407 6.075 3.601 1.00 71.23 H new ATOM 0 HG13 ILE A 36 13.098 6.807 2.167 1.00 71.23 H new ATOM 0 HG21 ILE A 36 13.475 3.294 3.418 1.00 64.12 H new ATOM 0 HG22 ILE A 36 15.093 3.569 4.106 1.00 64.12 H new ATOM 0 HG23 ILE A 36 13.667 4.328 4.854 1.00 64.12 H new ATOM 0 HD11 ILE A 36 11.124 5.475 1.606 1.00 12.33 H new ATOM 0 HD12 ILE A 36 12.581 4.773 0.864 1.00 12.33 H new ATOM 0 HD13 ILE A 36 11.879 4.030 2.321 1.00 12.33 H new ATOM 609 N ILE A 37 15.104 8.304 2.364 1.00 10.51 N ATOM 610 CA ILE A 37 15.557 9.267 1.368 1.00 3.53 C ATOM 611 C ILE A 37 16.818 9.988 1.834 1.00 14.35 C ATOM 612 O ILE A 37 17.810 10.058 1.109 1.00 55.34 O ATOM 613 CB ILE A 37 14.468 10.311 1.057 1.00 30.15 C ATOM 614 CG1 ILE A 37 13.213 9.624 0.514 1.00 3.12 C ATOM 615 CG2 ILE A 37 14.988 11.339 0.064 1.00 13.30 C ATOM 616 CD1 ILE A 37 12.194 9.296 1.582 1.00 33.22 C ATOM 0 H ILE A 37 14.232 8.557 2.829 1.00 10.51 H new ATOM 0 HA ILE A 37 15.777 8.703 0.462 1.00 3.53 H new ATOM 0 HB ILE A 37 14.206 10.828 1.980 1.00 30.15 H new ATOM 0 HG12 ILE A 37 12.750 10.269 -0.233 1.00 3.12 H new ATOM 0 HG13 ILE A 37 13.503 8.705 0.005 1.00 3.12 H new ATOM 0 HG21 ILE A 37 14.207 12.070 -0.146 1.00 13.30 H new ATOM 0 HG22 ILE A 37 15.856 11.846 0.486 1.00 13.30 H new ATOM 0 HG23 ILE A 37 15.275 10.839 -0.861 1.00 13.30 H new ATOM 0 HD11 ILE A 37 11.331 8.811 1.125 1.00 33.22 H new ATOM 0 HD12 ILE A 37 12.640 8.626 2.317 1.00 33.22 H new ATOM 0 HD13 ILE A 37 11.875 10.214 2.075 1.00 33.22 H new ATOM 628 N ASP A 38 16.772 10.521 3.050 1.00 1.24 N ATOM 629 CA ASP A 38 17.911 11.235 3.616 1.00 65.52 C ATOM 630 C ASP A 38 19.054 10.273 3.928 1.00 40.11 C ATOM 631 O ASP A 38 20.220 10.667 3.953 1.00 61.25 O ATOM 632 CB ASP A 38 17.495 11.980 4.885 1.00 40.35 C ATOM 633 CG ASP A 38 18.488 13.057 5.275 1.00 12.51 C ATOM 634 OD1 ASP A 38 18.930 13.808 4.381 1.00 2.31 O ATOM 635 OD2 ASP A 38 18.823 13.149 6.475 1.00 50.01 O ATOM 0 H ASP A 38 15.958 10.472 3.663 1.00 1.24 H new ATOM 0 HA ASP A 38 18.258 11.958 2.878 1.00 65.52 H new ATOM 0 HB2 ASP A 38 16.515 12.431 4.733 1.00 40.35 H new ATOM 0 HB3 ASP A 38 17.395 11.268 5.704 1.00 40.35 H new ATOM 640 N TRP A 39 18.711 9.013 4.167 1.00 71.45 N ATOM 641 CA TRP A 39 19.708 7.995 4.478 1.00 3.14 C ATOM 642 C TRP A 39 20.581 7.698 3.264 1.00 3.32 C ATOM 643 O TRP A 39 21.803 7.590 3.378 1.00 14.03 O ATOM 644 CB TRP A 39 19.026 6.713 4.957 1.00 31.41 C ATOM 645 CG TRP A 39 19.992 5.658 5.405 1.00 34.42 C ATOM 646 CD1 TRP A 39 20.437 5.441 6.678 1.00 14.31 C ATOM 647 CD2 TRP A 39 20.633 4.677 4.582 1.00 54.21 C ATOM 648 NE1 TRP A 39 21.316 4.385 6.696 1.00 53.33 N ATOM 649 CE2 TRP A 39 21.452 3.899 5.423 1.00 61.34 C ATOM 650 CE3 TRP A 39 20.592 4.380 3.217 1.00 24.32 C ATOM 651 CZ2 TRP A 39 22.224 2.845 4.941 1.00 60.21 C ATOM 652 CZ3 TRP A 39 21.359 3.334 2.741 1.00 63.44 C ATOM 653 CH2 TRP A 39 22.166 2.576 3.600 1.00 34.24 C ATOM 0 H TRP A 39 17.750 8.671 4.151 1.00 71.45 H new ATOM 0 HA TRP A 39 20.345 8.379 5.275 1.00 3.14 H new ATOM 0 HB2 TRP A 39 18.354 6.953 5.781 1.00 31.41 H new ATOM 0 HB3 TRP A 39 18.411 6.314 4.150 1.00 31.41 H new ATOM 0 HD1 TRP A 39 20.141 6.015 7.544 1.00 14.31 H new ATOM 0 HE1 TRP A 39 21.790 4.022 7.523 1.00 53.33 H new ATOM 0 HE3 TRP A 39 19.972 4.957 2.547 1.00 24.32 H new ATOM 0 HZ2 TRP A 39 22.847 2.260 5.602 1.00 60.21 H new ATOM 0 HZ3 TRP A 39 21.336 3.096 1.688 1.00 63.44 H new ATOM 0 HH2 TRP A 39 22.753 1.764 3.197 1.00 34.24 H new ATOM 664 N ILE A 40 19.948 7.568 2.103 1.00 2.22 N ATOM 665 CA ILE A 40 20.669 7.285 0.868 1.00 11.32 C ATOM 666 C ILE A 40 21.444 8.509 0.391 1.00 31.04 C ATOM 667 O ILE A 40 22.609 8.409 0.008 1.00 44.05 O ATOM 668 CB ILE A 40 19.713 6.829 -0.250 1.00 13.53 C ATOM 669 CG1 ILE A 40 18.948 5.576 0.182 1.00 5.33 C ATOM 670 CG2 ILE A 40 20.485 6.569 -1.534 1.00 65.30 C ATOM 671 CD1 ILE A 40 17.690 5.330 -0.620 1.00 31.44 C ATOM 0 H ILE A 40 18.938 7.654 1.992 1.00 2.22 H new ATOM 0 HA ILE A 40 21.368 6.478 1.089 1.00 11.32 H new ATOM 0 HB ILE A 40 18.992 7.625 -0.438 1.00 13.53 H new ATOM 0 HG12 ILE A 40 19.603 4.710 0.089 1.00 5.33 H new ATOM 0 HG13 ILE A 40 18.685 5.666 1.236 1.00 5.33 H new ATOM 0 HG21 ILE A 40 19.795 6.248 -2.314 1.00 65.30 H new ATOM 0 HG22 ILE A 40 20.987 7.484 -1.848 1.00 65.30 H new ATOM 0 HG23 ILE A 40 21.226 5.789 -1.361 1.00 65.30 H new ATOM 0 HD11 ILE A 40 17.199 4.426 -0.259 1.00 31.44 H new ATOM 0 HD12 ILE A 40 17.015 6.179 -0.508 1.00 31.44 H new ATOM 0 HD13 ILE A 40 17.947 5.208 -1.672 1.00 31.44 H new ATOM 683 N LYS A 41 20.789 9.665 0.420 1.00 64.02 N ATOM 684 CA LYS A 41 21.416 10.910 -0.006 1.00 45.52 C ATOM 685 C LYS A 41 22.702 11.167 0.773 1.00 24.42 C ATOM 686 O LYS A 41 23.693 11.643 0.218 1.00 14.43 O ATOM 687 CB LYS A 41 20.451 12.082 0.183 1.00 12.50 C ATOM 688 CG LYS A 41 20.088 12.787 -1.113 1.00 1.13 C ATOM 689 CD LYS A 41 20.046 14.295 -0.934 1.00 54.53 C ATOM 690 CE LYS A 41 19.076 14.945 -1.910 1.00 3.11 C ATOM 691 NZ LYS A 41 19.563 14.861 -3.315 1.00 23.24 N ATOM 0 H LYS A 41 19.824 9.765 0.734 1.00 64.02 H new ATOM 0 HA LYS A 41 21.665 10.818 -1.063 1.00 45.52 H new ATOM 0 HB2 LYS A 41 19.539 11.718 0.656 1.00 12.50 H new ATOM 0 HB3 LYS A 41 20.899 12.804 0.866 1.00 12.50 H new ATOM 0 HG2 LYS A 41 20.815 12.531 -1.884 1.00 1.13 H new ATOM 0 HG3 LYS A 41 19.117 12.434 -1.461 1.00 1.13 H new ATOM 0 HD2 LYS A 41 19.750 14.533 0.088 1.00 54.53 H new ATOM 0 HD3 LYS A 41 21.044 14.708 -1.081 1.00 54.53 H new ATOM 0 HE2 LYS A 41 18.103 14.459 -1.833 1.00 3.11 H new ATOM 0 HE3 LYS A 41 18.932 15.991 -1.637 1.00 3.11 H new ATOM 0 HZ1 LYS A 41 18.875 15.315 -3.949 1.00 23.24 H new ATOM 0 HZ2 LYS A 41 20.479 15.347 -3.394 1.00 23.24 H new ATOM 0 HZ3 LYS A 41 19.676 13.863 -3.584 1.00 23.24 H new ATOM 705 N LYS A 42 22.681 10.846 2.062 1.00 22.24 N ATOM 706 CA LYS A 42 23.846 11.038 2.918 1.00 13.25 C ATOM 707 C LYS A 42 24.926 10.007 2.607 1.00 1.42 C ATOM 708 O LYS A 42 26.113 10.250 2.830 1.00 53.42 O ATOM 709 CB LYS A 42 23.443 10.942 4.392 1.00 70.53 C ATOM 710 CG LYS A 42 22.989 12.263 4.986 1.00 1.42 C ATOM 711 CD LYS A 42 24.157 13.214 5.188 1.00 51.40 C ATOM 712 CE LYS A 42 23.698 14.547 5.759 1.00 1.32 C ATOM 713 NZ LYS A 42 23.031 15.392 4.730 1.00 72.30 N ATOM 0 H LYS A 42 21.869 10.451 2.537 1.00 22.24 H new ATOM 0 HA LYS A 42 24.250 12.031 2.722 1.00 13.25 H new ATOM 0 HB2 LYS A 42 22.639 10.213 4.493 1.00 70.53 H new ATOM 0 HB3 LYS A 42 24.289 10.566 4.967 1.00 70.53 H new ATOM 0 HG2 LYS A 42 22.252 12.725 4.329 1.00 1.42 H new ATOM 0 HG3 LYS A 42 22.496 12.083 5.941 1.00 1.42 H new ATOM 0 HD2 LYS A 42 24.885 12.760 5.861 1.00 51.40 H new ATOM 0 HD3 LYS A 42 24.662 13.379 4.236 1.00 51.40 H new ATOM 0 HE2 LYS A 42 23.010 14.370 6.585 1.00 1.32 H new ATOM 0 HE3 LYS A 42 24.556 15.082 6.167 1.00 1.32 H new ATOM 0 HZ1 LYS A 42 22.733 16.291 5.159 1.00 72.30 H new ATOM 0 HZ2 LYS A 42 23.696 15.582 3.953 1.00 72.30 H new ATOM 0 HZ3 LYS A 42 22.198 14.893 4.358 1.00 72.30 H new ATOM 727 N HIS A 43 24.508 8.856 2.090 1.00 41.52 N ATOM 728 CA HIS A 43 25.441 7.789 1.746 1.00 41.32 C ATOM 729 C HIS A 43 26.149 8.090 0.428 1.00 54.21 C ATOM 730 O HIS A 43 27.378 8.139 0.369 1.00 34.15 O ATOM 731 CB HIS A 43 24.706 6.452 1.650 1.00 62.01 C ATOM 732 CG HIS A 43 24.761 5.647 2.911 1.00 22.54 C ATOM 733 ND1 HIS A 43 25.375 4.414 2.991 1.00 12.23 N ATOM 734 CD2 HIS A 43 24.276 5.905 4.148 1.00 30.44 C ATOM 735 CE1 HIS A 43 25.263 3.948 4.222 1.00 0.35 C ATOM 736 NE2 HIS A 43 24.601 4.834 4.945 1.00 72.03 N ATOM 0 H HIS A 43 23.530 8.638 1.900 1.00 41.52 H new ATOM 0 HA HIS A 43 26.191 7.727 2.535 1.00 41.32 H new ATOM 0 HB2 HIS A 43 23.663 6.638 1.392 1.00 62.01 H new ATOM 0 HB3 HIS A 43 25.136 5.868 0.837 1.00 62.01 H new ATOM 0 HD2 HIS A 43 23.734 6.788 4.452 1.00 30.44 H new ATOM 0 HE1 HIS A 43 25.647 3.003 4.577 1.00 0.35 H new ATOM 0 HE2 HIS A 43 24.369 4.738 5.934 1.00 72.03 H new ATOM 744 N ILE A 44 25.365 8.290 -0.626 1.00 41.14 N ATOM 745 CA ILE A 44 25.917 8.586 -1.943 1.00 1.25 C ATOM 746 C ILE A 44 26.895 9.755 -1.878 1.00 72.44 C ATOM 747 O ILE A 44 27.511 10.118 -2.880 1.00 51.43 O ATOM 748 CB ILE A 44 24.807 8.916 -2.958 1.00 33.24 C ATOM 749 CG1 ILE A 44 23.983 10.111 -2.475 1.00 15.03 C ATOM 750 CG2 ILE A 44 23.914 7.704 -3.178 1.00 34.13 C ATOM 751 CD1 ILE A 44 23.183 10.777 -3.573 1.00 33.53 C ATOM 0 H ILE A 44 24.346 8.253 -0.594 1.00 41.14 H new ATOM 0 HA ILE A 44 26.444 7.691 -2.273 1.00 1.25 H new ATOM 0 HB ILE A 44 25.270 9.179 -3.909 1.00 33.24 H new ATOM 0 HG12 ILE A 44 23.302 9.780 -1.691 1.00 15.03 H new ATOM 0 HG13 ILE A 44 24.652 10.846 -2.027 1.00 15.03 H new ATOM 0 HG21 ILE A 44 23.134 7.953 -3.898 1.00 34.13 H new ATOM 0 HG22 ILE A 44 24.511 6.877 -3.561 1.00 34.13 H new ATOM 0 HG23 ILE A 44 23.456 7.413 -2.233 1.00 34.13 H new ATOM 0 HD11 ILE A 44 22.624 11.616 -3.158 1.00 33.53 H new ATOM 0 HD12 ILE A 44 23.859 11.139 -4.347 1.00 33.53 H new ATOM 0 HD13 ILE A 44 22.489 10.056 -4.006 1.00 33.53 H new