USER MOD reduce.3.24.130724 H: found=0, std=0, add=377, rem=0, adj=4 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+ 162:sc= -0.119 (180deg=-0.497) USER MOD Single : A 19 TYR OH : rot 180:sc= -0.541 USER MOD Single : A 20 TYR OH : rot 180:sc= -0.745 USER MOD Single : A 21 LYS NZ :NH3+ 165:sc= -0.065 (180deg=-0.32) USER MOD Single : A 22 GLN : amide:sc= -1.32 K(o=-1.3,f=-2.9!) USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 25 GLN : amide:sc= -0.723 K(o=-0.72,f=-1.2) USER MOD Single : A 34 ASN : amide:sc= -0.19 K(o=-0.19,f=-4.2!) 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= -0.0628 X(o=-0.063,f=-0.45) USER MOD ----------------------------------------------------------------- ATOM 37 N ILE A 4 9.485 0.910 -1.548 1.00 41.24 N ATOM 38 CA ILE A 4 10.773 1.030 -2.221 1.00 13.00 C ATOM 39 C ILE A 4 10.687 1.987 -3.405 1.00 4.20 C ATOM 40 O ILE A 4 11.638 2.711 -3.701 1.00 70.40 O ATOM 41 CB ILE A 4 11.279 -0.338 -2.716 1.00 55.33 C ATOM 42 CG1 ILE A 4 11.224 -1.366 -1.585 1.00 21.30 C ATOM 43 CG2 ILE A 4 12.694 -0.214 -3.259 1.00 43.23 C ATOM 44 CD1 ILE A 4 12.021 -0.964 -0.364 1.00 12.03 C ATOM 0 HA ILE A 4 11.477 1.425 -1.488 1.00 13.00 H new ATOM 0 HB ILE A 4 10.630 -0.679 -3.523 1.00 55.33 H new ATOM 0 HG12 ILE A 4 10.185 -1.521 -1.296 1.00 21.30 H new ATOM 0 HG13 ILE A 4 11.597 -2.321 -1.954 1.00 21.30 H new ATOM 0 HG21 ILE A 4 13.038 -1.189 -3.605 1.00 43.23 H new ATOM 0 HG22 ILE A 4 12.704 0.490 -4.091 1.00 43.23 H new ATOM 0 HG23 ILE A 4 13.356 0.145 -2.471 1.00 43.23 H new ATOM 0 HD11 ILE A 4 11.937 -1.740 0.397 1.00 12.03 H new ATOM 0 HD12 ILE A 4 13.068 -0.838 -0.639 1.00 12.03 H new ATOM 0 HD13 ILE A 4 11.633 -0.025 0.030 1.00 12.03 H new ATOM 56 N ALA A 5 9.541 1.987 -4.078 1.00 23.13 N ATOM 57 CA ALA A 5 9.330 2.858 -5.227 1.00 40.02 C ATOM 58 C ALA A 5 9.581 4.317 -4.863 1.00 51.54 C ATOM 59 O ALA A 5 9.913 5.134 -5.723 1.00 2.34 O ATOM 60 CB ALA A 5 7.920 2.682 -5.770 1.00 54.33 C ATOM 0 H ALA A 5 8.744 1.393 -3.847 1.00 23.13 H new ATOM 0 HA ALA A 5 10.043 2.577 -6.002 1.00 40.02 H new ATOM 0 HB1 ALA A 5 7.776 3.339 -6.628 1.00 54.33 H new ATOM 0 HB2 ALA A 5 7.775 1.646 -6.077 1.00 54.33 H new ATOM 0 HB3 ALA A 5 7.197 2.935 -4.994 1.00 54.33 H new ATOM 66 N LYS A 6 9.419 4.640 -3.585 1.00 20.14 N ATOM 67 CA LYS A 6 9.628 6.001 -3.106 1.00 3.12 C ATOM 68 C LYS A 6 11.070 6.443 -3.335 1.00 40.05 C ATOM 69 O LYS A 6 11.351 7.635 -3.470 1.00 72.23 O ATOM 70 CB LYS A 6 9.285 6.099 -1.618 1.00 33.33 C ATOM 71 CG LYS A 6 7.826 6.428 -1.351 1.00 22.05 C ATOM 72 CD LYS A 6 7.497 7.859 -1.743 1.00 34.55 C ATOM 73 CE LYS A 6 6.010 8.147 -1.601 1.00 31.13 C ATOM 74 NZ LYS A 6 5.683 9.558 -1.945 1.00 44.42 N ATOM 0 H LYS A 6 9.143 3.977 -2.861 1.00 20.14 H new ATOM 0 HA LYS A 6 8.969 6.662 -3.669 1.00 3.12 H new ATOM 0 HB2 LYS A 6 9.530 5.154 -1.134 1.00 33.33 H new ATOM 0 HB3 LYS A 6 9.911 6.864 -1.159 1.00 33.33 H new ATOM 0 HG2 LYS A 6 7.189 5.741 -1.909 1.00 22.05 H new ATOM 0 HG3 LYS A 6 7.606 6.279 -0.294 1.00 22.05 H new ATOM 0 HD2 LYS A 6 8.064 8.548 -1.117 1.00 34.55 H new ATOM 0 HD3 LYS A 6 7.806 8.036 -2.773 1.00 34.55 H new ATOM 0 HE2 LYS A 6 5.447 7.475 -2.249 1.00 31.13 H new ATOM 0 HE3 LYS A 6 5.696 7.941 -0.578 1.00 31.13 H new ATOM 0 HZ1 LYS A 6 4.661 9.714 -1.836 1.00 44.42 H new ATOM 0 HZ2 LYS A 6 6.201 10.199 -1.310 1.00 44.42 H new ATOM 0 HZ3 LYS A 6 5.959 9.748 -2.930 1.00 44.42 H new ATOM 88 N LEU A 7 11.980 5.476 -3.380 1.00 41.55 N ATOM 89 CA LEU A 7 13.394 5.766 -3.596 1.00 33.12 C ATOM 90 C LEU A 7 13.737 5.730 -5.082 1.00 33.34 C ATOM 91 O LEU A 7 14.699 6.358 -5.523 1.00 13.50 O ATOM 92 CB LEU A 7 14.262 4.762 -2.836 1.00 33.34 C ATOM 93 CG LEU A 7 14.081 4.733 -1.317 1.00 64.45 C ATOM 94 CD1 LEU A 7 14.005 6.146 -0.762 1.00 13.21 C ATOM 95 CD2 LEU A 7 12.836 3.942 -0.943 1.00 50.34 C ATOM 0 H LEU A 7 11.765 4.485 -3.270 1.00 41.55 H new ATOM 0 HA LEU A 7 13.595 6.769 -3.220 1.00 33.12 H new ATOM 0 HB2 LEU A 7 14.055 3.765 -3.226 1.00 33.34 H new ATOM 0 HB3 LEU A 7 15.308 4.979 -3.053 1.00 33.34 H new ATOM 0 HG LEU A 7 14.946 4.238 -0.876 1.00 64.45 H new ATOM 0 HD11 LEU A 7 13.876 6.106 0.320 1.00 13.21 H new ATOM 0 HD12 LEU A 7 14.926 6.680 -0.998 1.00 13.21 H new ATOM 0 HD13 LEU A 7 13.159 6.667 -1.209 1.00 13.21 H new ATOM 0 HD21 LEU A 7 12.723 3.932 0.141 1.00 50.34 H new ATOM 0 HD22 LEU A 7 11.960 4.407 -1.395 1.00 50.34 H new ATOM 0 HD23 LEU A 7 12.932 2.919 -1.307 1.00 50.34 H new ATOM 107 N VAL A 8 12.942 4.991 -5.849 1.00 70.24 N ATOM 108 CA VAL A 8 13.159 4.875 -7.286 1.00 42.15 C ATOM 109 C VAL A 8 12.830 6.182 -7.999 1.00 0.10 C ATOM 110 O VAL A 8 13.708 6.827 -8.572 1.00 31.15 O ATOM 111 CB VAL A 8 12.308 3.744 -7.893 1.00 62.14 C ATOM 112 CG1 VAL A 8 12.506 3.676 -9.400 1.00 63.10 C ATOM 113 CG2 VAL A 8 12.650 2.412 -7.242 1.00 11.41 C ATOM 0 H VAL A 8 12.142 4.464 -5.499 1.00 70.24 H new ATOM 0 HA VAL A 8 14.214 4.642 -7.429 1.00 42.15 H new ATOM 0 HB VAL A 8 11.257 3.959 -7.698 1.00 62.14 H new ATOM 0 HG11 VAL A 8 11.897 2.871 -9.811 1.00 63.10 H new ATOM 0 HG12 VAL A 8 12.207 4.623 -9.849 1.00 63.10 H new ATOM 0 HG13 VAL A 8 13.556 3.485 -9.621 1.00 63.10 H new ATOM 0 HG21 VAL A 8 12.039 1.624 -7.683 1.00 11.41 H new ATOM 0 HG22 VAL A 8 13.704 2.188 -7.404 1.00 11.41 H new ATOM 0 HG23 VAL A 8 12.452 2.469 -6.172 1.00 11.41 H new ATOM 123 N ALA A 9 11.559 6.568 -7.959 1.00 73.50 N ATOM 124 CA ALA A 9 11.113 7.799 -8.599 1.00 5.33 C ATOM 125 C ALA A 9 11.914 8.997 -8.100 1.00 44.40 C ATOM 126 O ALA A 9 12.047 10.003 -8.798 1.00 32.01 O ATOM 127 CB ALA A 9 9.628 8.015 -8.351 1.00 52.33 C ATOM 0 H ALA A 9 10.820 6.045 -7.490 1.00 73.50 H new ATOM 0 HA ALA A 9 11.280 7.703 -9.672 1.00 5.33 H new ATOM 0 HB1 ALA A 9 9.309 8.938 -8.835 1.00 52.33 H new ATOM 0 HB2 ALA A 9 9.065 7.177 -8.761 1.00 52.33 H new ATOM 0 HB3 ALA A 9 9.445 8.085 -7.279 1.00 52.33 H new ATOM 133 N LYS A 10 12.447 8.884 -6.888 1.00 13.11 N ATOM 134 CA LYS A 10 13.236 9.957 -6.295 1.00 14.41 C ATOM 135 C LYS A 10 14.676 9.913 -6.794 1.00 43.50 C ATOM 136 O LYS A 10 15.126 10.815 -7.502 1.00 62.41 O ATOM 137 CB LYS A 10 13.210 9.853 -4.768 1.00 42.33 C ATOM 138 CG LYS A 10 13.503 11.167 -4.064 1.00 64.21 C ATOM 139 CD LYS A 10 12.742 11.279 -2.754 1.00 2.12 C ATOM 140 CE LYS A 10 11.249 11.445 -2.989 1.00 52.23 C ATOM 141 NZ LYS A 10 10.847 12.879 -3.010 1.00 74.13 N ATOM 0 H LYS A 10 12.347 8.059 -6.297 1.00 13.11 H new ATOM 0 HA LYS A 10 12.795 10.907 -6.596 1.00 14.41 H new ATOM 0 HB2 LYS A 10 12.231 9.492 -4.453 1.00 42.33 H new ATOM 0 HB3 LYS A 10 13.941 9.109 -4.450 1.00 42.33 H new ATOM 0 HG2 LYS A 10 14.573 11.247 -3.872 1.00 64.21 H new ATOM 0 HG3 LYS A 10 13.232 11.998 -4.715 1.00 64.21 H new ATOM 0 HD2 LYS A 10 12.920 10.388 -2.152 1.00 2.12 H new ATOM 0 HD3 LYS A 10 13.118 12.129 -2.185 1.00 2.12 H new ATOM 0 HE2 LYS A 10 10.976 10.977 -3.935 1.00 52.23 H new ATOM 0 HE3 LYS A 10 10.698 10.925 -2.206 1.00 52.23 H new ATOM 0 HZ1 LYS A 10 9.822 12.950 -3.173 1.00 74.13 H new ATOM 0 HZ2 LYS A 10 11.084 13.319 -2.098 1.00 74.13 H new ATOM 0 HZ3 LYS A 10 11.354 13.370 -3.774 1.00 74.13 H new ATOM 155 N PHE A 11 15.395 8.859 -6.422 1.00 12.43 N ATOM 156 CA PHE A 11 16.785 8.698 -6.832 1.00 53.02 C ATOM 157 C PHE A 11 16.873 8.043 -8.207 1.00 60.43 C ATOM 158 O PHE A 11 17.160 8.703 -9.205 1.00 14.22 O ATOM 159 CB PHE A 11 17.548 7.859 -5.805 1.00 40.30 C ATOM 160 CG PHE A 11 17.747 8.557 -4.490 1.00 13.11 C ATOM 161 CD1 PHE A 11 18.793 9.448 -4.314 1.00 65.25 C ATOM 162 CD2 PHE A 11 16.886 8.323 -3.429 1.00 64.14 C ATOM 163 CE1 PHE A 11 18.979 10.091 -3.105 1.00 71.41 C ATOM 164 CE2 PHE A 11 17.067 8.963 -2.218 1.00 14.13 C ATOM 165 CZ PHE A 11 18.114 9.849 -2.056 1.00 33.12 C ATOM 0 H PHE A 11 15.038 8.104 -5.837 1.00 12.43 H new ATOM 0 HA PHE A 11 17.238 9.688 -6.890 1.00 53.02 H new ATOM 0 HB2 PHE A 11 17.008 6.928 -5.635 1.00 40.30 H new ATOM 0 HB3 PHE A 11 18.521 7.592 -6.217 1.00 40.30 H new ATOM 0 HD1 PHE A 11 19.471 9.642 -5.132 1.00 65.25 H new ATOM 0 HD2 PHE A 11 16.064 7.633 -3.550 1.00 64.14 H new ATOM 0 HE1 PHE A 11 19.800 10.782 -2.981 1.00 71.41 H new ATOM 0 HE2 PHE A 11 16.390 8.771 -1.399 1.00 14.13 H new ATOM 0 HZ PHE A 11 18.256 10.352 -1.111 1.00 33.12 H new ATOM 175 N GLY A 12 16.625 6.737 -8.251 1.00 72.02 N ATOM 176 CA GLY A 12 16.682 6.013 -9.508 1.00 32.14 C ATOM 177 C GLY A 12 16.644 4.510 -9.313 1.00 5.11 C ATOM 178 O GLY A 12 17.046 4.003 -8.265 1.00 42.35 O ATOM 0 H GLY A 12 16.386 6.168 -7.439 1.00 72.02 H new ATOM 0 HA2 GLY A 12 15.845 6.316 -10.137 1.00 32.14 H new ATOM 0 HA3 GLY A 12 17.594 6.285 -10.039 1.00 32.14 H new ATOM 182 N TRP A 13 16.160 3.796 -10.323 1.00 12.54 N ATOM 183 CA TRP A 13 16.070 2.342 -10.257 1.00 12.25 C ATOM 184 C TRP A 13 17.418 1.729 -9.892 1.00 54.43 C ATOM 185 O TRP A 13 17.554 1.016 -8.898 1.00 54.10 O ATOM 186 CB TRP A 13 15.584 1.779 -11.593 1.00 44.54 C ATOM 187 CG TRP A 13 14.290 1.032 -11.488 1.00 72.32 C ATOM 188 CD1 TRP A 13 13.261 1.044 -12.386 1.00 62.55 C ATOM 189 CD2 TRP A 13 13.885 0.164 -10.424 1.00 4.15 C ATOM 190 NE1 TRP A 13 12.242 0.235 -11.944 1.00 54.43 N ATOM 191 CE2 TRP A 13 12.600 -0.316 -10.743 1.00 23.31 C ATOM 192 CE3 TRP A 13 14.484 -0.255 -9.233 1.00 24.52 C ATOM 193 CZ2 TRP A 13 11.906 -1.193 -9.913 1.00 42.13 C ATOM 194 CZ3 TRP A 13 13.794 -1.125 -8.410 1.00 61.33 C ATOM 195 CH2 TRP A 13 12.516 -1.587 -8.754 1.00 25.13 C ATOM 0 H TRP A 13 15.824 4.200 -11.197 1.00 12.54 H new ATOM 0 HA TRP A 13 15.352 2.082 -9.479 1.00 12.25 H new ATOM 0 HB2 TRP A 13 15.466 2.598 -12.303 1.00 44.54 H new ATOM 0 HB3 TRP A 13 16.347 1.114 -11.998 1.00 44.54 H new ATOM 0 HD1 TRP A 13 13.250 1.607 -13.308 1.00 62.55 H new ATOM 0 HE1 TRP A 13 11.361 0.071 -12.432 1.00 54.43 H new ATOM 0 HE3 TRP A 13 15.469 0.095 -8.960 1.00 24.52 H new ATOM 0 HZ2 TRP A 13 10.921 -1.549 -10.175 1.00 42.13 H new ATOM 0 HZ3 TRP A 13 14.247 -1.454 -7.487 1.00 61.33 H new ATOM 0 HH2 TRP A 13 12.003 -2.268 -8.091 1.00 25.13 H new ATOM 206 N PRO A 14 18.439 2.012 -10.714 1.00 41.32 N ATOM 207 CA PRO A 14 19.795 1.499 -10.498 1.00 30.24 C ATOM 208 C PRO A 14 20.468 2.132 -9.284 1.00 73.13 C ATOM 209 O PRO A 14 21.559 1.724 -8.885 1.00 35.24 O ATOM 210 CB PRO A 14 20.531 1.889 -11.782 1.00 4.05 C ATOM 211 CG PRO A 14 19.788 3.071 -12.301 1.00 35.24 C ATOM 212 CD PRO A 14 18.349 2.856 -11.918 1.00 23.31 C ATOM 0 HA PRO A 14 19.798 0.428 -10.298 1.00 30.24 H new ATOM 0 HB2 PRO A 14 21.574 2.134 -11.581 1.00 4.05 H new ATOM 0 HB3 PRO A 14 20.528 1.072 -12.503 1.00 4.05 H new ATOM 0 HG2 PRO A 14 20.173 3.995 -11.869 1.00 35.24 H new ATOM 0 HG3 PRO A 14 19.896 3.156 -13.382 1.00 35.24 H new ATOM 0 HD2 PRO A 14 17.843 3.799 -11.711 1.00 23.31 H new ATOM 0 HD3 PRO A 14 17.791 2.363 -12.714 1.00 23.31 H new ATOM 220 N ILE A 15 19.811 3.130 -8.703 1.00 35.42 N ATOM 221 CA ILE A 15 20.345 3.817 -7.534 1.00 42.31 C ATOM 222 C ILE A 15 19.790 3.222 -6.244 1.00 51.45 C ATOM 223 O ILE A 15 20.385 3.364 -5.176 1.00 60.11 O ATOM 224 CB ILE A 15 20.025 5.323 -7.571 1.00 54.23 C ATOM 225 CG1 ILE A 15 20.610 5.961 -8.833 1.00 24.41 C ATOM 226 CG2 ILE A 15 20.563 6.010 -6.325 1.00 52.22 C ATOM 227 CD1 ILE A 15 22.118 5.870 -8.911 1.00 4.30 C ATOM 0 H ILE A 15 18.908 3.481 -9.023 1.00 35.42 H new ATOM 0 HA ILE A 15 21.426 3.683 -7.557 1.00 42.31 H new ATOM 0 HB ILE A 15 18.942 5.448 -7.592 1.00 54.23 H new ATOM 0 HG12 ILE A 15 20.179 5.476 -9.709 1.00 24.41 H new ATOM 0 HG13 ILE A 15 20.315 7.010 -8.871 1.00 24.41 H new ATOM 0 HG21 ILE A 15 20.329 7.074 -6.366 1.00 52.22 H new ATOM 0 HG22 ILE A 15 20.102 5.571 -5.440 1.00 52.22 H new ATOM 0 HG23 ILE A 15 21.644 5.878 -6.275 1.00 52.22 H new ATOM 0 HD11 ILE A 15 22.464 6.342 -9.831 1.00 4.30 H new ATOM 0 HD12 ILE A 15 22.558 6.380 -8.054 1.00 4.30 H new ATOM 0 HD13 ILE A 15 22.420 4.823 -8.905 1.00 4.30 H new ATOM 239 N VAL A 16 18.646 2.554 -6.352 1.00 12.21 N ATOM 240 CA VAL A 16 18.011 1.934 -5.195 1.00 11.50 C ATOM 241 C VAL A 16 18.391 0.462 -5.083 1.00 14.23 C ATOM 242 O VAL A 16 18.377 -0.113 -3.994 1.00 44.21 O ATOM 243 CB VAL A 16 16.477 2.054 -5.266 1.00 31.33 C ATOM 244 CG1 VAL A 16 16.049 3.510 -5.172 1.00 5.52 C ATOM 245 CG2 VAL A 16 15.952 1.417 -6.543 1.00 73.34 C ATOM 0 H VAL A 16 18.140 2.428 -7.229 1.00 12.21 H new ATOM 0 HA VAL A 16 18.369 2.466 -4.314 1.00 11.50 H new ATOM 0 HB VAL A 16 16.049 1.520 -4.418 1.00 31.33 H new ATOM 0 HG11 VAL A 16 14.962 3.574 -5.224 1.00 5.52 H new ATOM 0 HG12 VAL A 16 16.392 3.930 -4.227 1.00 5.52 H new ATOM 0 HG13 VAL A 16 16.485 4.072 -5.998 1.00 5.52 H new ATOM 0 HG21 VAL A 16 14.867 1.511 -6.577 1.00 73.34 H new ATOM 0 HG22 VAL A 16 16.387 1.921 -7.406 1.00 73.34 H new ATOM 0 HG23 VAL A 16 16.226 0.362 -6.563 1.00 73.34 H new ATOM 255 N LYS A 17 18.730 -0.144 -6.216 1.00 14.44 N ATOM 256 CA LYS A 17 19.115 -1.549 -6.246 1.00 65.42 C ATOM 257 C LYS A 17 20.433 -1.768 -5.509 1.00 70.13 C ATOM 258 O LYS A 17 20.709 -2.864 -5.020 1.00 74.05 O ATOM 259 CB LYS A 17 19.241 -2.034 -7.692 1.00 43.45 C ATOM 260 CG LYS A 17 17.945 -2.579 -8.266 1.00 62.32 C ATOM 261 CD LYS A 17 17.636 -3.965 -7.725 1.00 74.01 C ATOM 262 CE LYS A 17 18.431 -5.038 -8.453 1.00 4.15 C ATOM 263 NZ LYS A 17 18.580 -6.271 -7.631 1.00 20.00 N ATOM 0 H LYS A 17 18.746 0.317 -7.126 1.00 14.44 H new ATOM 0 HA LYS A 17 18.337 -2.124 -5.743 1.00 65.42 H new ATOM 0 HB2 LYS A 17 19.585 -1.208 -8.315 1.00 43.45 H new ATOM 0 HB3 LYS A 17 20.005 -2.810 -7.741 1.00 43.45 H new ATOM 0 HG2 LYS A 17 17.126 -1.902 -8.024 1.00 62.32 H new ATOM 0 HG3 LYS A 17 18.016 -2.619 -9.353 1.00 62.32 H new ATOM 0 HD2 LYS A 17 17.866 -4.000 -6.660 1.00 74.01 H new ATOM 0 HD3 LYS A 17 16.570 -4.168 -7.828 1.00 74.01 H new ATOM 0 HE2 LYS A 17 17.934 -5.285 -9.391 1.00 4.15 H new ATOM 0 HE3 LYS A 17 19.417 -4.650 -8.707 1.00 4.15 H new ATOM 0 HZ1 LYS A 17 19.127 -6.978 -8.162 1.00 20.00 H new ATOM 0 HZ2 LYS A 17 19.077 -6.041 -6.747 1.00 20.00 H new ATOM 0 HZ3 LYS A 17 17.640 -6.656 -7.409 1.00 20.00 H new ATOM 277 N LYS A 18 21.244 -0.718 -5.432 1.00 34.22 N ATOM 278 CA LYS A 18 22.531 -0.794 -4.752 1.00 44.20 C ATOM 279 C LYS A 18 22.357 -0.678 -3.241 1.00 53.42 C ATOM 280 O LYS A 18 23.137 -1.239 -2.471 1.00 74.15 O ATOM 281 CB LYS A 18 23.462 0.312 -5.255 1.00 64.31 C ATOM 282 CG LYS A 18 24.937 -0.020 -5.105 1.00 0.11 C ATOM 283 CD LYS A 18 25.781 1.237 -4.979 1.00 2.23 C ATOM 284 CE LYS A 18 27.264 0.908 -4.906 1.00 63.41 C ATOM 285 NZ LYS A 18 27.711 0.099 -6.074 1.00 53.12 N ATOM 0 H LYS A 18 21.032 0.196 -5.832 1.00 34.22 H new ATOM 0 HA LYS A 18 22.975 -1.764 -4.975 1.00 44.20 H new ATOM 0 HB2 LYS A 18 23.247 0.507 -6.306 1.00 64.31 H new ATOM 0 HB3 LYS A 18 23.248 1.231 -4.710 1.00 64.31 H new ATOM 0 HG2 LYS A 18 25.082 -0.647 -4.225 1.00 0.11 H new ATOM 0 HG3 LYS A 18 25.270 -0.598 -5.967 1.00 0.11 H new ATOM 0 HD2 LYS A 18 25.594 1.889 -5.832 1.00 2.23 H new ATOM 0 HD3 LYS A 18 25.485 1.787 -4.086 1.00 2.23 H new ATOM 0 HE2 LYS A 18 27.839 1.833 -4.863 1.00 63.41 H new ATOM 0 HE3 LYS A 18 27.470 0.362 -3.986 1.00 63.41 H new ATOM 0 HZ1 LYS A 18 28.746 0.151 -6.156 1.00 53.12 H new ATOM 0 HZ2 LYS A 18 27.423 -0.891 -5.941 1.00 53.12 H new ATOM 0 HZ3 LYS A 18 27.276 0.472 -6.942 1.00 53.12 H new ATOM 299 N TYR A 19 21.329 0.053 -2.824 1.00 31.14 N ATOM 300 CA TYR A 19 21.053 0.243 -1.405 1.00 12.14 C ATOM 301 C TYR A 19 19.784 -0.497 -0.993 1.00 14.54 C ATOM 302 O TYR A 19 19.122 -0.125 -0.023 1.00 30.10 O ATOM 303 CB TYR A 19 20.915 1.733 -1.086 1.00 33.33 C ATOM 304 CG TYR A 19 22.172 2.528 -1.353 1.00 42.34 C ATOM 305 CD1 TYR A 19 22.477 2.972 -2.634 1.00 65.24 C ATOM 306 CD2 TYR A 19 23.056 2.836 -0.326 1.00 75.11 C ATOM 307 CE1 TYR A 19 23.626 3.698 -2.884 1.00 54.51 C ATOM 308 CE2 TYR A 19 24.205 3.563 -0.566 1.00 41.22 C ATOM 309 CZ TYR A 19 24.486 3.992 -1.847 1.00 12.13 C ATOM 310 OH TYR A 19 25.631 4.716 -2.090 1.00 73.33 O ATOM 0 H TYR A 19 20.674 0.523 -3.448 1.00 31.14 H new ATOM 0 HA TYR A 19 21.890 -0.167 -0.840 1.00 12.14 H new ATOM 0 HB2 TYR A 19 20.100 2.149 -1.678 1.00 33.33 H new ATOM 0 HB3 TYR A 19 20.638 1.847 -0.038 1.00 33.33 H new ATOM 0 HD1 TYR A 19 21.804 2.746 -3.448 1.00 65.24 H new ATOM 0 HD2 TYR A 19 22.840 2.501 0.678 1.00 75.11 H new ATOM 0 HE1 TYR A 19 23.849 4.033 -3.886 1.00 54.51 H new ATOM 0 HE2 TYR A 19 24.880 3.795 0.245 1.00 41.22 H new ATOM 0 HH TYR A 19 26.125 4.837 -1.253 1.00 73.33 H new ATOM 320 N TYR A 20 19.451 -1.546 -1.736 1.00 54.42 N ATOM 321 CA TYR A 20 18.260 -2.338 -1.451 1.00 1.32 C ATOM 322 C TYR A 20 18.458 -3.187 -0.199 1.00 61.11 C ATOM 323 O TYR A 20 17.496 -3.557 0.474 1.00 73.33 O ATOM 324 CB TYR A 20 17.922 -3.236 -2.642 1.00 10.21 C ATOM 325 CG TYR A 20 16.457 -3.222 -3.014 1.00 55.21 C ATOM 326 CD1 TYR A 20 15.471 -3.208 -2.034 1.00 61.24 C ATOM 327 CD2 TYR A 20 16.057 -3.223 -4.345 1.00 22.23 C ATOM 328 CE1 TYR A 20 14.131 -3.196 -2.370 1.00 11.05 C ATOM 329 CE2 TYR A 20 14.719 -3.210 -4.689 1.00 45.41 C ATOM 330 CZ TYR A 20 13.760 -3.196 -3.698 1.00 62.21 C ATOM 331 OH TYR A 20 12.427 -3.184 -4.037 1.00 34.10 O ATOM 0 H TYR A 20 19.989 -1.868 -2.541 1.00 54.42 H new ATOM 0 HA TYR A 20 17.431 -1.652 -1.276 1.00 1.32 H new ATOM 0 HB2 TYR A 20 18.510 -2.919 -3.503 1.00 10.21 H new ATOM 0 HB3 TYR A 20 18.220 -4.259 -2.411 1.00 10.21 H new ATOM 0 HD1 TYR A 20 15.757 -3.206 -0.993 1.00 61.24 H new ATOM 0 HD2 TYR A 20 16.805 -3.234 -5.124 1.00 22.23 H new ATOM 0 HE1 TYR A 20 13.378 -3.187 -1.596 1.00 11.05 H new ATOM 0 HE2 TYR A 20 14.426 -3.211 -5.728 1.00 45.41 H new ATOM 0 HH TYR A 20 12.338 -3.185 -5.013 1.00 34.10 H new ATOM 341 N LYS A 21 19.714 -3.492 0.108 1.00 23.31 N ATOM 342 CA LYS A 21 20.042 -4.296 1.279 1.00 23.25 C ATOM 343 C LYS A 21 19.923 -3.471 2.557 1.00 50.24 C ATOM 344 O LYS A 21 20.056 -3.998 3.661 1.00 42.33 O ATOM 345 CB LYS A 21 21.459 -4.861 1.155 1.00 22.23 C ATOM 346 CG LYS A 21 21.553 -6.074 0.246 1.00 52.04 C ATOM 347 CD LYS A 21 22.987 -6.556 0.105 1.00 51.02 C ATOM 348 CE LYS A 21 23.553 -7.020 1.438 1.00 14.33 C ATOM 349 NZ LYS A 21 22.717 -8.087 2.054 1.00 33.23 N ATOM 0 H LYS A 21 20.522 -3.194 -0.438 1.00 23.31 H new ATOM 0 HA LYS A 21 19.331 -5.121 1.332 1.00 23.25 H new ATOM 0 HB2 LYS A 21 22.120 -4.081 0.776 1.00 22.23 H new ATOM 0 HB3 LYS A 21 21.821 -5.132 2.147 1.00 22.23 H new ATOM 0 HG2 LYS A 21 20.936 -6.878 0.646 1.00 52.04 H new ATOM 0 HG3 LYS A 21 21.154 -5.825 -0.737 1.00 52.04 H new ATOM 0 HD2 LYS A 21 23.028 -7.375 -0.613 1.00 51.02 H new ATOM 0 HD3 LYS A 21 23.605 -5.751 -0.293 1.00 51.02 H new ATOM 0 HE2 LYS A 21 24.567 -7.392 1.292 1.00 14.33 H new ATOM 0 HE3 LYS A 21 23.619 -6.172 2.119 1.00 14.33 H new ATOM 0 HZ1 LYS A 21 23.252 -8.552 2.815 1.00 33.23 H new ATOM 0 HZ2 LYS A 21 21.851 -7.666 2.447 1.00 33.23 H new ATOM 0 HZ3 LYS A 21 22.463 -8.790 1.331 1.00 33.23 H new ATOM 363 N GLN A 22 19.670 -2.176 2.397 1.00 0.24 N ATOM 364 CA GLN A 22 19.532 -1.279 3.539 1.00 40.13 C ATOM 365 C GLN A 22 18.120 -0.709 3.615 1.00 14.43 C ATOM 366 O GLN A 22 17.437 -0.849 4.631 1.00 64.33 O ATOM 367 CB GLN A 22 20.550 -0.141 3.446 1.00 51.10 C ATOM 368 CG GLN A 22 21.951 -0.541 3.878 1.00 22.34 C ATOM 369 CD GLN A 22 21.980 -1.166 5.259 1.00 34.13 C ATOM 370 OE1 GLN A 22 21.082 -0.945 6.072 1.00 14.42 O ATOM 371 NE2 GLN A 22 23.014 -1.953 5.532 1.00 1.44 N ATOM 0 H GLN A 22 19.557 -1.725 1.489 1.00 0.24 H new ATOM 0 HA GLN A 22 19.722 -1.853 4.446 1.00 40.13 H new ATOM 0 HB2 GLN A 22 20.585 0.221 2.418 1.00 51.10 H new ATOM 0 HB3 GLN A 22 20.211 0.690 4.065 1.00 51.10 H new ATOM 0 HG2 GLN A 22 22.362 -1.246 3.156 1.00 22.34 H new ATOM 0 HG3 GLN A 22 22.595 0.338 3.868 1.00 22.34 H new ATOM 0 HE21 GLN A 22 23.736 -2.109 4.829 1.00 1.44 H new ATOM 0 HE22 GLN A 22 23.086 -2.402 6.445 1.00 1.44 H new ATOM 380 N ILE A 23 17.688 -0.065 2.536 1.00 14.12 N ATOM 381 CA ILE A 23 16.356 0.526 2.482 1.00 61.23 C ATOM 382 C ILE A 23 15.289 -0.486 2.887 1.00 41.54 C ATOM 383 O ILE A 23 14.673 -0.363 3.945 1.00 25.11 O ATOM 384 CB ILE A 23 16.034 1.059 1.073 1.00 20.12 C ATOM 385 CG1 ILE A 23 17.052 2.125 0.662 1.00 21.43 C ATOM 386 CG2 ILE A 23 14.622 1.623 1.031 1.00 51.44 C ATOM 387 CD1 ILE A 23 17.340 2.145 -0.823 1.00 21.44 C ATOM 0 H ILE A 23 18.240 0.061 1.688 1.00 14.12 H new ATOM 0 HA ILE A 23 16.350 1.358 3.186 1.00 61.23 H new ATOM 0 HB ILE A 23 16.096 0.233 0.365 1.00 20.12 H new ATOM 0 HG12 ILE A 23 16.683 3.105 0.965 1.00 21.43 H new ATOM 0 HG13 ILE A 23 17.983 1.954 1.202 1.00 21.43 H new ATOM 0 HG21 ILE A 23 14.409 1.996 0.029 1.00 51.44 H new ATOM 0 HG22 ILE A 23 13.909 0.839 1.286 1.00 51.44 H new ATOM 0 HG23 ILE A 23 14.535 2.439 1.748 1.00 51.44 H new ATOM 0 HD11 ILE A 23 18.070 2.925 -1.042 1.00 21.44 H new ATOM 0 HD12 ILE A 23 17.739 1.178 -1.129 1.00 21.44 H new ATOM 0 HD13 ILE A 23 16.419 2.347 -1.370 1.00 21.44 H new ATOM 399 N MET A 24 15.077 -1.485 2.037 1.00 32.53 N ATOM 400 CA MET A 24 14.086 -2.521 2.308 1.00 11.54 C ATOM 401 C MET A 24 14.374 -3.214 3.636 1.00 34.21 C ATOM 402 O MET A 24 13.475 -3.780 4.258 1.00 52.12 O ATOM 403 CB MET A 24 14.068 -3.549 1.176 1.00 41.23 C ATOM 404 CG MET A 24 12.780 -4.353 1.105 1.00 51.41 C ATOM 405 SD MET A 24 13.044 -6.038 0.520 1.00 51.42 S ATOM 406 CE MET A 24 12.131 -6.969 1.747 1.00 23.25 C ATOM 0 H MET A 24 15.577 -1.600 1.156 1.00 32.53 H new ATOM 0 HA MET A 24 13.107 -2.045 2.371 1.00 11.54 H new ATOM 0 HB2 MET A 24 14.218 -3.035 0.227 1.00 41.23 H new ATOM 0 HB3 MET A 24 14.907 -4.233 1.304 1.00 41.23 H new ATOM 0 HG2 MET A 24 12.320 -4.383 2.093 1.00 51.41 H new ATOM 0 HG3 MET A 24 12.077 -3.848 0.442 1.00 51.41 H new ATOM 0 HE1 MET A 24 12.199 -8.033 1.521 1.00 23.25 H new ATOM 0 HE2 MET A 24 12.552 -6.780 2.735 1.00 23.25 H new ATOM 0 HE3 MET A 24 11.085 -6.662 1.733 1.00 23.25 H new ATOM 416 N GLN A 25 15.631 -3.166 4.063 1.00 23.34 N ATOM 417 CA GLN A 25 16.036 -3.792 5.317 1.00 40.41 C ATOM 418 C GLN A 25 15.613 -2.942 6.511 1.00 41.34 C ATOM 419 O GLN A 25 15.498 -3.440 7.631 1.00 53.34 O ATOM 420 CB GLN A 25 17.550 -4.005 5.339 1.00 65.40 C ATOM 421 CG GLN A 25 18.077 -4.488 6.681 1.00 62.44 C ATOM 422 CD GLN A 25 17.288 -5.660 7.230 1.00 71.31 C ATOM 423 OE1 GLN A 25 16.844 -6.531 6.480 1.00 2.33 O ATOM 424 NE2 GLN A 25 17.108 -5.689 8.545 1.00 24.13 N ATOM 0 H GLN A 25 16.387 -2.701 3.560 1.00 23.34 H new ATOM 0 HA GLN A 25 15.539 -4.759 5.388 1.00 40.41 H new ATOM 0 HB2 GLN A 25 17.818 -4.730 4.571 1.00 65.40 H new ATOM 0 HB3 GLN A 25 18.044 -3.069 5.080 1.00 65.40 H new ATOM 0 HG2 GLN A 25 19.122 -4.777 6.574 1.00 62.44 H new ATOM 0 HG3 GLN A 25 18.045 -3.666 7.397 1.00 62.44 H new ATOM 0 HE21 GLN A 25 17.493 -4.947 9.129 1.00 24.13 H new ATOM 0 HE22 GLN A 25 16.585 -6.454 8.971 1.00 24.13 H new ATOM 433 N PHE A 26 15.384 -1.656 6.264 1.00 74.23 N ATOM 434 CA PHE A 26 14.975 -0.736 7.319 1.00 73.33 C ATOM 435 C PHE A 26 13.455 -0.697 7.447 1.00 32.12 C ATOM 436 O PHE A 26 12.911 -0.810 8.546 1.00 22.33 O ATOM 437 CB PHE A 26 15.510 0.669 7.035 1.00 22.32 C ATOM 438 CG PHE A 26 16.989 0.804 7.261 1.00 20.51 C ATOM 439 CD1 PHE A 26 17.582 0.270 8.394 1.00 35.13 C ATOM 440 CD2 PHE A 26 17.787 1.463 6.340 1.00 14.21 C ATOM 441 CE1 PHE A 26 18.942 0.393 8.605 1.00 51.32 C ATOM 442 CE2 PHE A 26 19.148 1.589 6.545 1.00 12.41 C ATOM 443 CZ PHE A 26 19.726 1.053 7.679 1.00 61.35 C ATOM 0 H PHE A 26 15.475 -1.228 5.343 1.00 74.23 H new ATOM 0 HA PHE A 26 15.393 -1.093 8.260 1.00 73.33 H new ATOM 0 HB2 PHE A 26 15.283 0.934 6.002 1.00 22.32 H new ATOM 0 HB3 PHE A 26 14.987 1.384 7.670 1.00 22.32 H new ATOM 0 HD1 PHE A 26 16.974 -0.248 9.121 1.00 35.13 H new ATOM 0 HD2 PHE A 26 17.340 1.883 5.451 1.00 14.21 H new ATOM 0 HE1 PHE A 26 19.391 -0.026 9.493 1.00 51.32 H new ATOM 0 HE2 PHE A 26 19.759 2.106 5.819 1.00 12.41 H new ATOM 0 HZ PHE A 26 20.789 1.150 7.841 1.00 61.35 H new ATOM 453 N ILE A 27 12.775 -0.536 6.317 1.00 45.43 N ATOM 454 CA ILE A 27 11.319 -0.482 6.302 1.00 10.13 C ATOM 455 C ILE A 27 10.718 -1.672 7.042 1.00 74.43 C ATOM 456 O ILE A 27 9.629 -1.580 7.607 1.00 1.23 O ATOM 457 CB ILE A 27 10.771 -0.456 4.863 1.00 12.53 C ATOM 458 CG1 ILE A 27 11.062 -1.782 4.159 1.00 33.31 C ATOM 459 CG2 ILE A 27 11.375 0.706 4.088 1.00 73.43 C ATOM 460 CD1 ILE A 27 10.503 -1.856 2.755 1.00 23.42 C ATOM 0 H ILE A 27 13.210 -0.441 5.399 1.00 45.43 H new ATOM 0 HA ILE A 27 11.032 0.440 6.807 1.00 10.13 H new ATOM 0 HB ILE A 27 9.691 -0.318 4.903 1.00 12.53 H new ATOM 0 HG12 ILE A 27 12.141 -1.935 4.120 1.00 33.31 H new ATOM 0 HG13 ILE A 27 10.646 -2.597 4.751 1.00 33.31 H new ATOM 0 HG21 ILE A 27 10.978 0.712 3.073 1.00 73.43 H new ATOM 0 HG22 ILE A 27 11.121 1.644 4.582 1.00 73.43 H new ATOM 0 HG23 ILE A 27 12.459 0.596 4.053 1.00 73.43 H new ATOM 0 HD11 ILE A 27 10.747 -2.824 2.317 1.00 23.42 H new ATOM 0 HD12 ILE A 27 9.420 -1.735 2.788 1.00 23.42 H new ATOM 0 HD13 ILE A 27 10.938 -1.062 2.148 1.00 23.42 H new ATOM 472 N GLY A 28 11.436 -2.791 7.034 1.00 21.22 N ATOM 473 CA GLY A 28 10.958 -3.984 7.709 1.00 64.02 C ATOM 474 C GLY A 28 10.688 -3.748 9.182 1.00 65.34 C ATOM 475 O GLY A 28 9.938 -4.495 9.808 1.00 33.13 O ATOM 0 H GLY A 28 12.340 -2.893 6.572 1.00 21.22 H new ATOM 0 HA2 GLY A 28 10.044 -4.329 7.226 1.00 64.02 H new ATOM 0 HA3 GLY A 28 11.696 -4.779 7.601 1.00 64.02 H new ATOM 479 N GLU A 29 11.304 -2.708 9.735 1.00 35.05 N ATOM 480 CA GLU A 29 11.127 -2.379 11.145 1.00 52.41 C ATOM 481 C GLU A 29 10.002 -1.364 11.330 1.00 71.14 C ATOM 482 O GLU A 29 8.907 -1.708 11.773 1.00 24.43 O ATOM 483 CB GLU A 29 12.428 -1.825 11.729 1.00 23.53 C ATOM 484 CG GLU A 29 12.270 -1.241 13.123 1.00 53.01 C ATOM 485 CD GLU A 29 11.757 -2.256 14.126 1.00 4.13 C ATOM 486 OE1 GLU A 29 10.525 -2.446 14.200 1.00 23.15 O ATOM 487 OE2 GLU A 29 12.588 -2.859 14.837 1.00 32.43 O ATOM 0 H GLU A 29 11.929 -2.080 9.230 1.00 35.05 H new ATOM 0 HA GLU A 29 10.859 -3.294 11.674 1.00 52.41 H new ATOM 0 HB2 GLU A 29 13.171 -2.622 11.760 1.00 23.53 H new ATOM 0 HB3 GLU A 29 12.816 -1.054 11.063 1.00 23.53 H new ATOM 0 HG2 GLU A 29 13.231 -0.855 13.462 1.00 53.01 H new ATOM 0 HG3 GLU A 29 11.583 -0.396 13.083 1.00 53.01 H new ATOM 494 N GLY A 30 10.281 -0.110 10.986 1.00 61.31 N ATOM 495 CA GLY A 30 9.284 0.936 11.121 1.00 22.44 C ATOM 496 C GLY A 30 9.842 2.312 10.817 1.00 63.42 C ATOM 497 O GLY A 30 9.580 3.270 11.544 1.00 63.31 O ATOM 0 H GLY A 30 11.180 0.200 10.616 1.00 61.31 H new ATOM 0 HA2 GLY A 30 8.451 0.729 10.449 1.00 22.44 H new ATOM 0 HA3 GLY A 30 8.886 0.925 12.135 1.00 22.44 H new ATOM 501 N TRP A 31 10.615 2.410 9.741 1.00 74.21 N ATOM 502 CA TRP A 31 11.213 3.679 9.343 1.00 11.11 C ATOM 503 C TRP A 31 10.149 4.648 8.840 1.00 50.34 C ATOM 504 O TRP A 31 8.963 4.320 8.807 1.00 3.41 O ATOM 505 CB TRP A 31 12.267 3.452 8.259 1.00 65.22 C ATOM 506 CG TRP A 31 13.651 3.271 8.805 1.00 65.11 C ATOM 507 CD1 TRP A 31 14.019 2.493 9.865 1.00 31.14 C ATOM 508 CD2 TRP A 31 14.851 3.882 8.318 1.00 3.24 C ATOM 509 NE1 TRP A 31 15.375 2.584 10.068 1.00 70.34 N ATOM 510 CE2 TRP A 31 15.909 3.429 9.131 1.00 32.02 C ATOM 511 CE3 TRP A 31 15.136 4.766 7.274 1.00 13.44 C ATOM 512 CZ2 TRP A 31 17.226 3.832 8.931 1.00 4.23 C ATOM 513 CZ3 TRP A 31 16.444 5.166 7.077 1.00 32.15 C ATOM 514 CH2 TRP A 31 17.476 4.699 7.902 1.00 70.51 C ATOM 0 H TRP A 31 10.842 1.626 9.129 1.00 74.21 H new ATOM 0 HA TRP A 31 11.692 4.117 10.219 1.00 11.11 H new ATOM 0 HB2 TRP A 31 11.996 2.571 7.677 1.00 65.22 H new ATOM 0 HB3 TRP A 31 12.262 4.300 7.574 1.00 65.22 H new ATOM 0 HD1 TRP A 31 13.343 1.894 10.457 1.00 31.14 H new ATOM 0 HE1 TRP A 31 15.899 2.101 10.798 1.00 70.34 H new ATOM 0 HE3 TRP A 31 14.348 5.130 6.632 1.00 13.44 H new ATOM 0 HZ2 TRP A 31 18.023 3.473 9.566 1.00 4.23 H new ATOM 0 HZ3 TRP A 31 16.675 5.850 6.274 1.00 32.15 H new ATOM 0 HH2 TRP A 31 18.488 5.030 7.722 1.00 70.51 H new ATOM 525 N ALA A 32 10.580 5.843 8.447 1.00 25.55 N ATOM 526 CA ALA A 32 9.664 6.858 7.943 1.00 4.14 C ATOM 527 C ALA A 32 9.917 7.141 6.466 1.00 31.43 C ATOM 528 O ALA A 32 10.749 6.489 5.834 1.00 53.34 O ATOM 529 CB ALA A 32 9.795 8.137 8.757 1.00 12.11 C ATOM 0 H ALA A 32 11.558 6.131 8.468 1.00 25.55 H new ATOM 0 HA ALA A 32 8.648 6.478 8.044 1.00 4.14 H new ATOM 0 HB1 ALA A 32 9.105 8.887 8.370 1.00 12.11 H new ATOM 0 HB2 ALA A 32 9.558 7.930 9.801 1.00 12.11 H new ATOM 0 HB3 ALA A 32 10.816 8.511 8.684 1.00 12.11 H new ATOM 535 N ILE A 33 9.194 8.114 5.923 1.00 50.01 N ATOM 536 CA ILE A 33 9.341 8.482 4.520 1.00 13.02 C ATOM 537 C ILE A 33 10.427 9.536 4.339 1.00 3.53 C ATOM 538 O ILE A 33 10.956 9.716 3.243 1.00 21.51 O ATOM 539 CB ILE A 33 8.019 9.017 3.937 1.00 5.44 C ATOM 540 CG1 ILE A 33 8.140 9.196 2.423 1.00 60.54 C ATOM 541 CG2 ILE A 33 7.642 10.332 4.602 1.00 14.45 C ATOM 542 CD1 ILE A 33 6.817 9.096 1.695 1.00 25.42 C ATOM 0 H ILE A 33 8.501 8.662 6.433 1.00 50.01 H new ATOM 0 HA ILE A 33 9.625 7.576 3.984 1.00 13.02 H new ATOM 0 HB ILE A 33 7.230 8.291 4.136 1.00 5.44 H new ATOM 0 HG12 ILE A 33 8.588 10.168 2.215 1.00 60.54 H new ATOM 0 HG13 ILE A 33 8.820 8.441 2.029 1.00 60.54 H new ATOM 0 HG21 ILE A 33 6.706 10.698 4.180 1.00 14.45 H new ATOM 0 HG22 ILE A 33 7.520 10.176 5.674 1.00 14.45 H new ATOM 0 HG23 ILE A 33 8.429 11.066 4.429 1.00 14.45 H new ATOM 0 HD11 ILE A 33 6.979 9.233 0.626 1.00 25.42 H new ATOM 0 HD12 ILE A 33 6.377 8.115 1.873 1.00 25.42 H new ATOM 0 HD13 ILE A 33 6.141 9.868 2.061 1.00 25.42 H new ATOM 554 N ASN A 34 10.757 10.231 5.424 1.00 54.05 N ATOM 555 CA ASN A 34 11.782 11.268 5.385 1.00 31.51 C ATOM 556 C ASN A 34 13.095 10.755 5.968 1.00 3.44 C ATOM 557 O ASN A 34 13.943 11.537 6.399 1.00 44.42 O ATOM 558 CB ASN A 34 11.316 12.504 6.157 1.00 71.14 C ATOM 559 CG ASN A 34 10.743 12.155 7.517 1.00 62.32 C ATOM 560 OD1 ASN A 34 11.090 11.130 8.104 1.00 21.12 O ATOM 561 ND2 ASN A 34 9.861 13.008 8.024 1.00 71.12 N ATOM 0 H ASN A 34 10.330 10.095 6.340 1.00 54.05 H new ATOM 0 HA ASN A 34 11.949 11.541 4.343 1.00 31.51 H new ATOM 0 HB2 ASN A 34 12.156 13.187 6.284 1.00 71.14 H new ATOM 0 HB3 ASN A 34 10.562 13.031 5.573 1.00 71.14 H new ATOM 0 HD21 ASN A 34 9.441 12.826 8.936 1.00 71.12 H new ATOM 0 HD22 ASN A 34 9.603 13.845 7.502 1.00 71.12 H new ATOM 568 N LYS A 35 13.257 9.437 5.979 1.00 22.31 N ATOM 569 CA LYS A 35 14.467 8.818 6.507 1.00 4.22 C ATOM 570 C LYS A 35 15.273 8.160 5.392 1.00 45.32 C ATOM 571 O LYS A 35 16.396 8.572 5.099 1.00 42.51 O ATOM 572 CB LYS A 35 14.111 7.780 7.574 1.00 54.14 C ATOM 573 CG LYS A 35 13.434 8.373 8.797 1.00 33.02 C ATOM 574 CD LYS A 35 14.441 8.710 9.883 1.00 3.43 C ATOM 575 CE LYS A 35 13.752 9.063 11.193 1.00 43.14 C ATOM 576 NZ LYS A 35 14.569 9.998 12.015 1.00 40.21 N ATOM 0 H LYS A 35 12.565 8.776 5.628 1.00 22.31 H new ATOM 0 HA LYS A 35 15.077 9.600 6.959 1.00 4.22 H new ATOM 0 HB2 LYS A 35 13.455 7.029 7.134 1.00 54.14 H new ATOM 0 HB3 LYS A 35 15.020 7.265 7.886 1.00 54.14 H new ATOM 0 HG2 LYS A 35 12.890 9.273 8.512 1.00 33.02 H new ATOM 0 HG3 LYS A 35 12.700 7.667 9.186 1.00 33.02 H new ATOM 0 HD2 LYS A 35 15.107 7.862 10.038 1.00 3.43 H new ATOM 0 HD3 LYS A 35 15.060 9.547 9.559 1.00 3.43 H new ATOM 0 HE2 LYS A 35 12.783 9.516 10.983 1.00 43.14 H new ATOM 0 HE3 LYS A 35 13.562 8.152 11.760 1.00 43.14 H new ATOM 0 HZ1 LYS A 35 14.065 10.214 12.899 1.00 40.21 H new ATOM 0 HZ2 LYS A 35 15.484 9.556 12.237 1.00 40.21 H new ATOM 0 HZ3 LYS A 35 14.729 10.878 11.484 1.00 40.21 H new ATOM 590 N ILE A 36 14.693 7.138 4.773 1.00 63.32 N ATOM 591 CA ILE A 36 15.357 6.426 3.688 1.00 24.52 C ATOM 592 C ILE A 36 15.872 7.394 2.629 1.00 72.04 C ATOM 593 O ILE A 36 16.926 7.174 2.032 1.00 62.23 O ATOM 594 CB ILE A 36 14.413 5.407 3.022 1.00 41.51 C ATOM 595 CG1 ILE A 36 13.046 6.043 2.760 1.00 61.35 C ATOM 596 CG2 ILE A 36 14.269 4.169 3.894 1.00 42.11 C ATOM 597 CD1 ILE A 36 12.130 5.180 1.919 1.00 3.35 C ATOM 0 H ILE A 36 13.765 6.784 5.004 1.00 63.32 H new ATOM 0 HA ILE A 36 16.199 5.893 4.129 1.00 24.52 H new ATOM 0 HB ILE A 36 14.843 5.106 2.067 1.00 41.51 H new ATOM 0 HG12 ILE A 36 12.562 6.251 3.714 1.00 61.35 H new ATOM 0 HG13 ILE A 36 13.190 7.001 2.260 1.00 61.35 H new ATOM 0 HG21 ILE A 36 13.599 3.459 3.410 1.00 42.11 H new ATOM 0 HG22 ILE A 36 15.246 3.708 4.035 1.00 42.11 H new ATOM 0 HG23 ILE A 36 13.858 4.452 4.863 1.00 42.11 H new ATOM 0 HD11 ILE A 36 11.179 5.693 1.773 1.00 3.35 H new ATOM 0 HD12 ILE A 36 12.594 4.993 0.950 1.00 3.35 H new ATOM 0 HD13 ILE A 36 11.956 4.231 2.427 1.00 3.35 H new ATOM 609 N ILE A 37 15.122 8.467 2.401 1.00 33.14 N ATOM 610 CA ILE A 37 15.504 9.471 1.416 1.00 75.30 C ATOM 611 C ILE A 37 16.799 10.168 1.815 1.00 5.04 C ATOM 612 O ILE A 37 17.814 10.058 1.126 1.00 33.33 O ATOM 613 CB ILE A 37 14.400 10.529 1.233 1.00 35.14 C ATOM 614 CG1 ILE A 37 13.093 9.864 0.796 1.00 72.01 C ATOM 615 CG2 ILE A 37 14.833 11.577 0.219 1.00 73.42 C ATOM 616 CD1 ILE A 37 11.919 10.817 0.740 1.00 63.24 C ATOM 0 H ILE A 37 14.246 8.663 2.885 1.00 33.14 H new ATOM 0 HA ILE A 37 15.653 8.946 0.472 1.00 75.30 H new ATOM 0 HB ILE A 37 14.231 11.025 2.189 1.00 35.14 H new ATOM 0 HG12 ILE A 37 13.234 9.416 -0.188 1.00 72.01 H new ATOM 0 HG13 ILE A 37 12.859 9.053 1.485 1.00 72.01 H new ATOM 0 HG21 ILE A 37 14.042 12.318 0.101 1.00 73.42 H new ATOM 0 HG22 ILE A 37 15.741 12.068 0.569 1.00 73.42 H new ATOM 0 HG23 ILE A 37 15.027 11.097 -0.740 1.00 73.42 H new ATOM 0 HD11 ILE A 37 11.027 10.277 0.423 1.00 63.24 H new ATOM 0 HD12 ILE A 37 11.751 11.246 1.728 1.00 63.24 H new ATOM 0 HD13 ILE A 37 12.132 11.615 0.029 1.00 63.24 H new ATOM 628 N ASP A 38 16.759 10.884 2.933 1.00 11.44 N ATOM 629 CA ASP A 38 17.931 11.598 3.427 1.00 30.12 C ATOM 630 C ASP A 38 19.079 10.632 3.703 1.00 31.24 C ATOM 631 O ASP A 38 20.243 11.030 3.736 1.00 64.54 O ATOM 632 CB ASP A 38 17.584 12.374 4.699 1.00 71.23 C ATOM 633 CG ASP A 38 17.039 13.757 4.402 1.00 1.23 C ATOM 634 OD1 ASP A 38 16.560 13.976 3.270 1.00 21.41 O ATOM 635 OD2 ASP A 38 17.093 14.622 5.302 1.00 34.32 O ATOM 0 H ASP A 38 15.927 10.986 3.515 1.00 11.44 H new ATOM 0 HA ASP A 38 18.248 12.301 2.657 1.00 30.12 H new ATOM 0 HB2 ASP A 38 16.848 11.812 5.275 1.00 71.23 H new ATOM 0 HB3 ASP A 38 18.475 12.463 5.321 1.00 71.23 H new ATOM 640 N TRP A 39 18.742 9.363 3.903 1.00 70.23 N ATOM 641 CA TRP A 39 19.745 8.340 4.177 1.00 11.15 C ATOM 642 C TRP A 39 20.562 8.030 2.928 1.00 21.53 C ATOM 643 O TRP A 39 21.789 8.133 2.937 1.00 40.12 O ATOM 644 CB TRP A 39 19.075 7.066 4.694 1.00 62.42 C ATOM 645 CG TRP A 39 20.052 6.009 5.113 1.00 3.21 C ATOM 646 CD1 TRP A 39 20.564 5.817 6.365 1.00 62.45 C ATOM 647 CD2 TRP A 39 20.636 5.002 4.279 1.00 11.24 C ATOM 648 NE1 TRP A 39 21.431 4.750 6.359 1.00 41.51 N ATOM 649 CE2 TRP A 39 21.492 4.233 5.092 1.00 12.10 C ATOM 650 CE3 TRP A 39 20.517 4.674 2.926 1.00 24.03 C ATOM 651 CZ2 TRP A 39 22.224 3.159 4.594 1.00 61.12 C ATOM 652 CZ3 TRP A 39 21.245 3.608 2.433 1.00 21.33 C ATOM 653 CH2 TRP A 39 22.089 2.860 3.265 1.00 30.13 C ATOM 0 H TRP A 39 17.782 9.018 3.881 1.00 70.23 H new ATOM 0 HA TRP A 39 20.420 8.723 4.943 1.00 11.15 H new ATOM 0 HB2 TRP A 39 18.437 7.318 5.541 1.00 62.42 H new ATOM 0 HB3 TRP A 39 18.427 6.663 3.916 1.00 62.42 H new ATOM 0 HD1 TRP A 39 20.323 6.415 7.231 1.00 62.45 H new ATOM 0 HE1 TRP A 39 21.946 4.400 7.167 1.00 41.51 H new ATOM 0 HE3 TRP A 39 19.868 5.243 2.277 1.00 24.03 H new ATOM 0 HZ2 TRP A 39 22.875 2.582 5.234 1.00 61.12 H new ATOM 0 HZ3 TRP A 39 21.162 3.347 1.388 1.00 21.33 H new ATOM 0 HH2 TRP A 39 22.644 2.032 2.850 1.00 30.13 H new ATOM 664 N ILE A 40 19.875 7.649 1.857 1.00 50.15 N ATOM 665 CA ILE A 40 20.538 7.325 0.600 1.00 45.12 C ATOM 666 C ILE A 40 21.395 8.489 0.114 1.00 4.35 C ATOM 667 O ILE A 40 22.604 8.350 -0.073 1.00 23.54 O ATOM 668 CB ILE A 40 19.520 6.960 -0.497 1.00 23.25 C ATOM 669 CG1 ILE A 40 18.692 5.746 -0.070 1.00 63.10 C ATOM 670 CG2 ILE A 40 20.234 6.685 -1.812 1.00 11.42 C ATOM 671 CD1 ILE A 40 17.385 5.612 -0.820 1.00 4.31 C ATOM 0 H ILE A 40 18.859 7.557 1.834 1.00 50.15 H new ATOM 0 HA ILE A 40 21.176 6.463 0.794 1.00 45.12 H new ATOM 0 HB ILE A 40 18.846 7.804 -0.642 1.00 23.25 H new ATOM 0 HG12 ILE A 40 19.283 4.842 -0.221 1.00 63.10 H new ATOM 0 HG13 ILE A 40 18.483 5.816 0.998 1.00 63.10 H new ATOM 0 HG21 ILE A 40 19.501 6.428 -2.577 1.00 11.42 H new ATOM 0 HG22 ILE A 40 20.784 7.574 -2.120 1.00 11.42 H new ATOM 0 HG23 ILE A 40 20.929 5.855 -1.682 1.00 11.42 H new ATOM 0 HD11 ILE A 40 16.851 4.730 -0.466 1.00 4.31 H new ATOM 0 HD12 ILE A 40 16.775 6.499 -0.649 1.00 4.31 H new ATOM 0 HD13 ILE A 40 17.586 5.510 -1.886 1.00 4.31 H new ATOM 683 N LYS A 41 20.762 9.640 -0.086 1.00 73.33 N ATOM 684 CA LYS A 41 21.465 10.831 -0.547 1.00 1.01 C ATOM 685 C LYS A 41 22.677 11.121 0.332 1.00 3.14 C ATOM 686 O LYS A 41 23.709 11.591 -0.149 1.00 75.21 O ATOM 687 CB LYS A 41 20.522 12.037 -0.548 1.00 24.50 C ATOM 688 CG LYS A 41 20.079 12.464 0.841 1.00 64.53 C ATOM 689 CD LYS A 41 20.986 13.543 1.408 1.00 22.31 C ATOM 690 CE LYS A 41 20.463 14.935 1.089 1.00 21.21 C ATOM 691 NZ LYS A 41 21.090 15.974 1.952 1.00 14.03 N ATOM 0 H LYS A 41 19.762 9.773 0.064 1.00 73.33 H new ATOM 0 HA LYS A 41 21.811 10.647 -1.564 1.00 1.01 H new ATOM 0 HB2 LYS A 41 21.019 12.876 -1.036 1.00 24.50 H new ATOM 0 HB3 LYS A 41 19.641 11.798 -1.144 1.00 24.50 H new ATOM 0 HG2 LYS A 41 19.054 12.833 0.800 1.00 64.53 H new ATOM 0 HG3 LYS A 41 20.080 11.600 1.506 1.00 64.53 H new ATOM 0 HD2 LYS A 41 21.066 13.422 2.488 1.00 22.31 H new ATOM 0 HD3 LYS A 41 21.990 13.428 0.999 1.00 22.31 H new ATOM 0 HE2 LYS A 41 20.659 15.166 0.042 1.00 21.21 H new ATOM 0 HE3 LYS A 41 19.381 14.956 1.223 1.00 21.21 H new ATOM 0 HZ1 LYS A 41 20.707 16.909 1.704 1.00 14.03 H new ATOM 0 HZ2 LYS A 41 20.882 15.768 2.950 1.00 14.03 H new ATOM 0 HZ3 LYS A 41 22.120 15.972 1.806 1.00 14.03 H new ATOM 705 N LYS A 42 22.547 10.837 1.624 1.00 42.21 N ATOM 706 CA LYS A 42 23.632 11.065 2.571 1.00 64.32 C ATOM 707 C LYS A 42 24.789 10.104 2.314 1.00 31.11 C ATOM 708 O LYS A 42 25.956 10.468 2.460 1.00 1.35 O ATOM 709 CB LYS A 42 23.127 10.900 4.006 1.00 24.30 C ATOM 710 CG LYS A 42 24.234 10.924 5.047 1.00 75.14 C ATOM 711 CD LYS A 42 23.677 11.110 6.448 1.00 12.41 C ATOM 712 CE LYS A 42 24.778 11.061 7.496 1.00 12.23 C ATOM 713 NZ LYS A 42 24.299 11.531 8.826 1.00 41.11 N ATOM 0 H LYS A 42 21.700 10.448 2.039 1.00 42.21 H new ATOM 0 HA LYS A 42 23.992 12.085 2.434 1.00 64.32 H new ATOM 0 HB2 LYS A 42 22.416 11.696 4.226 1.00 24.30 H new ATOM 0 HB3 LYS A 42 22.585 9.958 4.086 1.00 24.30 H new ATOM 0 HG2 LYS A 42 24.799 9.993 5.000 1.00 75.14 H new ATOM 0 HG3 LYS A 42 24.930 11.732 4.821 1.00 75.14 H new ATOM 0 HD2 LYS A 42 23.156 12.066 6.510 1.00 12.41 H new ATOM 0 HD3 LYS A 42 22.942 10.332 6.655 1.00 12.41 H new ATOM 0 HE2 LYS A 42 25.151 10.040 7.584 1.00 12.23 H new ATOM 0 HE3 LYS A 42 25.615 11.679 7.172 1.00 12.23 H new ATOM 0 HZ1 LYS A 42 25.079 11.482 9.513 1.00 41.11 H new ATOM 0 HZ2 LYS A 42 23.967 12.513 8.748 1.00 41.11 H new ATOM 0 HZ3 LYS A 42 23.517 10.926 9.147 1.00 41.11 H new ATOM 727 N HIS A 43 24.458 8.875 1.929 1.00 15.50 N ATOM 728 CA HIS A 43 25.469 7.863 1.650 1.00 65.24 C ATOM 729 C HIS A 43 26.194 8.165 0.341 1.00 34.11 C ATOM 730 O HIS A 43 27.403 8.396 0.329 1.00 21.32 O ATOM 731 CB HIS A 43 24.829 6.476 1.583 1.00 12.11 C ATOM 732 CG HIS A 43 24.955 5.696 2.856 1.00 51.44 C ATOM 733 ND1 HIS A 43 25.502 4.432 2.912 1.00 2.04 N ATOM 734 CD2 HIS A 43 24.602 6.009 4.124 1.00 1.43 C ATOM 735 CE1 HIS A 43 25.479 4.000 4.161 1.00 41.33 C ATOM 736 NE2 HIS A 43 24.938 4.939 4.916 1.00 1.03 N ATOM 0 H HIS A 43 23.497 8.557 1.803 1.00 15.50 H new ATOM 0 HA HIS A 43 26.197 7.880 2.461 1.00 65.24 H new ATOM 0 HB2 HIS A 43 23.773 6.584 1.336 1.00 12.11 H new ATOM 0 HB3 HIS A 43 25.290 5.911 0.773 1.00 12.11 H new ATOM 0 HD2 HIS A 43 24.142 6.929 4.452 1.00 1.43 H new ATOM 0 HE1 HIS A 43 25.841 3.042 4.505 1.00 41.33 H new ATOM 0 HE2 HIS A 43 24.793 4.879 5.924 1.00 1.03 H new ATOM 744 N ILE A 44 25.446 8.161 -0.758 1.00 24.25 N ATOM 745 CA ILE A 44 26.018 8.435 -2.070 1.00 73.33 C ATOM 746 C ILE A 44 26.812 9.736 -2.063 1.00 44.13 C ATOM 747 O ILE A 44 27.186 10.254 -3.116 1.00 71.30 O ATOM 748 CB ILE A 44 24.926 8.519 -3.153 1.00 74.00 C ATOM 749 CG1 ILE A 44 23.976 9.683 -2.861 1.00 62.22 C ATOM 750 CG2 ILE A 44 24.157 7.209 -3.233 1.00 71.51 C ATOM 751 CD1 ILE A 44 22.973 9.936 -3.965 1.00 22.31 C ATOM 0 H ILE A 44 24.444 7.971 -0.765 1.00 24.25 H new ATOM 0 HA ILE A 44 26.686 7.606 -2.302 1.00 73.33 H new ATOM 0 HB ILE A 44 25.404 8.697 -4.116 1.00 74.00 H new ATOM 0 HG12 ILE A 44 23.440 9.480 -1.934 1.00 62.22 H new ATOM 0 HG13 ILE A 44 24.562 10.588 -2.699 1.00 62.22 H new ATOM 0 HG21 ILE A 44 23.389 7.284 -4.003 1.00 71.51 H new ATOM 0 HG22 ILE A 44 24.843 6.399 -3.483 1.00 71.51 H new ATOM 0 HG23 ILE A 44 23.688 7.003 -2.271 1.00 71.51 H new ATOM 0 HD11 ILE A 44 22.333 10.774 -3.690 1.00 22.31 H new ATOM 0 HD12 ILE A 44 23.501 10.170 -4.889 1.00 22.31 H new ATOM 0 HD13 ILE A 44 22.362 9.046 -4.112 1.00 22.31 H new