USER MOD reduce.3.24.130724 H: found=0, std=0, add=377, rem=0, adj=5 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+ -163:sc= -0.0207 (180deg=-0.18) 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+ -167:sc= -0.0101 (180deg=-0.201) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot -57:sc= 1.14 USER MOD Single : A 21 LYS NZ :NH3+ 140:sc= -0.0432 (180deg=-0.378) USER MOD Single : A 22 GLN : amide:sc= -0.0691 K(o=-0.069,f=0.48) 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= -0.159 X(o=-0.16,f=0) 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= -0.316 K(o=-0.32,f=-1.4) USER MOD ----------------------------------------------------------------- ATOM 37 N ILE A 4 9.612 0.477 -1.942 1.00 5.34 N ATOM 38 CA ILE A 4 10.941 0.688 -2.502 1.00 44.40 C ATOM 39 C ILE A 4 10.894 1.655 -3.680 1.00 71.05 C ATOM 40 O ILE A 4 11.832 2.418 -3.909 1.00 10.14 O ATOM 41 CB ILE A 4 11.574 -0.637 -2.965 1.00 61.21 C ATOM 42 CG1 ILE A 4 11.447 -1.698 -1.870 1.00 24.12 C ATOM 43 CG2 ILE A 4 13.034 -0.425 -3.339 1.00 34.54 C ATOM 44 CD1 ILE A 4 12.069 -1.285 -0.554 1.00 35.12 C ATOM 0 HA ILE A 4 11.553 1.116 -1.708 1.00 44.40 H new ATOM 0 HB ILE A 4 11.041 -0.988 -3.848 1.00 61.21 H new ATOM 0 HG12 ILE A 4 10.392 -1.919 -1.710 1.00 24.12 H new ATOM 0 HG13 ILE A 4 11.918 -2.620 -2.212 1.00 24.12 H new ATOM 0 HG21 ILE A 4 13.467 -1.371 -3.664 1.00 34.54 H new ATOM 0 HG22 ILE A 4 13.100 0.302 -4.149 1.00 34.54 H new ATOM 0 HG23 ILE A 4 13.581 -0.054 -2.472 1.00 34.54 H new ATOM 0 HD11 ILE A 4 11.942 -2.085 0.176 1.00 35.12 H new ATOM 0 HD12 ILE A 4 13.132 -1.092 -0.699 1.00 35.12 H new ATOM 0 HD13 ILE A 4 11.582 -0.381 -0.189 1.00 35.12 H new ATOM 56 N ALA A 5 9.794 1.618 -4.425 1.00 72.22 N ATOM 57 CA ALA A 5 9.622 2.493 -5.578 1.00 12.10 C ATOM 58 C ALA A 5 9.789 3.957 -5.185 1.00 54.14 C ATOM 59 O ALA A 5 10.140 4.797 -6.014 1.00 50.02 O ATOM 60 CB ALA A 5 8.258 2.267 -6.213 1.00 51.14 C ATOM 0 H ALA A 5 9.008 0.991 -4.250 1.00 72.22 H new ATOM 0 HA ALA A 5 10.395 2.249 -6.307 1.00 12.10 H new ATOM 0 HB1 ALA A 5 8.143 2.927 -7.073 1.00 51.14 H new ATOM 0 HB2 ALA A 5 8.175 1.230 -6.538 1.00 51.14 H new ATOM 0 HB3 ALA A 5 7.477 2.482 -5.484 1.00 51.14 H new ATOM 66 N LYS A 6 9.534 4.257 -3.916 1.00 53.34 N ATOM 67 CA LYS A 6 9.656 5.620 -3.413 1.00 10.05 C ATOM 68 C LYS A 6 11.069 6.154 -3.624 1.00 22.40 C ATOM 69 O LYS A 6 11.259 7.328 -3.943 1.00 41.12 O ATOM 70 CB LYS A 6 9.298 5.670 -1.926 1.00 33.05 C ATOM 71 CG LYS A 6 7.809 5.813 -1.663 1.00 75.11 C ATOM 72 CD LYS A 6 7.320 7.218 -1.973 1.00 1.13 C ATOM 73 CE LYS A 6 7.728 8.202 -0.887 1.00 24.11 C ATOM 74 NZ LYS A 6 6.986 7.966 0.382 1.00 3.55 N ATOM 0 H LYS A 6 9.241 3.574 -3.217 1.00 53.34 H new ATOM 0 HA LYS A 6 8.962 6.249 -3.970 1.00 10.05 H new ATOM 0 HB2 LYS A 6 9.658 4.761 -1.444 1.00 33.05 H new ATOM 0 HB3 LYS A 6 9.822 6.506 -1.463 1.00 33.05 H new ATOM 0 HG2 LYS A 6 7.261 5.094 -2.271 1.00 75.11 H new ATOM 0 HG3 LYS A 6 7.598 5.575 -0.620 1.00 75.11 H new ATOM 0 HD2 LYS A 6 7.726 7.543 -2.931 1.00 1.13 H new ATOM 0 HD3 LYS A 6 6.235 7.213 -2.072 1.00 1.13 H new ATOM 0 HE2 LYS A 6 8.799 8.116 -0.703 1.00 24.11 H new ATOM 0 HE3 LYS A 6 7.544 9.220 -1.231 1.00 24.11 H new ATOM 0 HZ1 LYS A 6 7.066 8.804 0.992 1.00 3.55 H new ATOM 0 HZ2 LYS A 6 5.984 7.787 0.170 1.00 3.55 H new ATOM 0 HZ3 LYS A 6 7.389 7.142 0.872 1.00 3.55 H new ATOM 88 N LEU A 7 12.058 5.284 -3.446 1.00 14.23 N ATOM 89 CA LEU A 7 13.454 5.668 -3.619 1.00 25.24 C ATOM 90 C LEU A 7 13.838 5.678 -5.095 1.00 33.50 C ATOM 91 O LEU A 7 14.785 6.353 -5.497 1.00 25.42 O ATOM 92 CB LEU A 7 14.366 4.710 -2.850 1.00 31.33 C ATOM 93 CG LEU A 7 14.221 4.721 -1.328 1.00 14.44 C ATOM 94 CD1 LEU A 7 14.189 6.149 -0.805 1.00 52.44 C ATOM 95 CD2 LEU A 7 12.967 3.969 -0.906 1.00 11.33 C ATOM 0 H LEU A 7 11.918 4.309 -3.182 1.00 14.23 H new ATOM 0 HA LEU A 7 13.579 6.676 -3.223 1.00 25.24 H new ATOM 0 HB2 LEU A 7 14.177 3.697 -3.205 1.00 31.33 H new ATOM 0 HB3 LEU A 7 15.400 4.947 -3.098 1.00 31.33 H new ATOM 0 HG LEU A 7 15.086 4.217 -0.897 1.00 14.44 H new ATOM 0 HD11 LEU A 7 14.085 6.137 0.280 1.00 52.44 H new ATOM 0 HD12 LEU A 7 15.115 6.656 -1.075 1.00 52.44 H new ATOM 0 HD13 LEU A 7 13.344 6.679 -1.244 1.00 52.44 H new ATOM 0 HD21 LEU A 7 12.880 3.987 0.180 1.00 11.33 H new ATOM 0 HD22 LEU A 7 12.091 4.445 -1.348 1.00 11.33 H new ATOM 0 HD23 LEU A 7 13.030 2.936 -1.248 1.00 11.33 H new ATOM 107 N VAL A 8 13.093 4.925 -5.899 1.00 41.44 N ATOM 108 CA VAL A 8 13.352 4.850 -7.332 1.00 64.11 C ATOM 109 C VAL A 8 13.072 6.185 -8.012 1.00 44.15 C ATOM 110 O VAL A 8 13.987 6.849 -8.499 1.00 50.04 O ATOM 111 CB VAL A 8 12.498 3.757 -8.000 1.00 73.53 C ATOM 112 CG1 VAL A 8 12.737 3.735 -9.502 1.00 71.03 C ATOM 113 CG2 VAL A 8 12.796 2.398 -7.385 1.00 71.41 C ATOM 0 H VAL A 8 12.306 4.359 -5.582 1.00 41.44 H new ATOM 0 HA VAL A 8 14.406 4.600 -7.450 1.00 64.11 H new ATOM 0 HB VAL A 8 11.447 3.986 -7.827 1.00 73.53 H new ATOM 0 HG11 VAL A 8 12.125 2.956 -9.956 1.00 71.03 H new ATOM 0 HG12 VAL A 8 12.469 4.702 -9.927 1.00 71.03 H new ATOM 0 HG13 VAL A 8 13.789 3.531 -9.700 1.00 71.03 H new ATOM 0 HG21 VAL A 8 12.184 1.637 -7.869 1.00 71.41 H new ATOM 0 HG22 VAL A 8 13.850 2.158 -7.525 1.00 71.41 H new ATOM 0 HG23 VAL A 8 12.568 2.423 -6.319 1.00 71.41 H new ATOM 123 N ALA A 9 11.802 6.573 -8.042 1.00 14.02 N ATOM 124 CA ALA A 9 11.401 7.831 -8.660 1.00 71.42 C ATOM 125 C ALA A 9 12.189 9.002 -8.083 1.00 33.21 C ATOM 126 O ALA A 9 12.387 10.018 -8.749 1.00 3.45 O ATOM 127 CB ALA A 9 9.907 8.056 -8.478 1.00 62.11 C ATOM 0 H ALA A 9 11.032 6.034 -7.645 1.00 14.02 H new ATOM 0 HA ALA A 9 11.621 7.770 -9.726 1.00 71.42 H new ATOM 0 HB1 ALA A 9 9.622 8.999 -8.944 1.00 62.11 H new ATOM 0 HB2 ALA A 9 9.357 7.239 -8.945 1.00 62.11 H new ATOM 0 HB3 ALA A 9 9.671 8.091 -7.414 1.00 62.11 H new ATOM 133 N LYS A 10 12.635 8.853 -6.840 1.00 41.33 N ATOM 134 CA LYS A 10 13.402 9.898 -6.172 1.00 41.14 C ATOM 135 C LYS A 10 14.852 9.896 -6.646 1.00 21.31 C ATOM 136 O LYS A 10 15.288 10.808 -7.348 1.00 12.51 O ATOM 137 CB LYS A 10 13.350 9.707 -4.655 1.00 33.21 C ATOM 138 CG LYS A 10 12.135 10.344 -4.003 1.00 74.12 C ATOM 139 CD LYS A 10 12.406 10.708 -2.553 1.00 61.21 C ATOM 140 CE LYS A 10 11.438 11.769 -2.054 1.00 51.52 C ATOM 141 NZ LYS A 10 11.863 13.140 -2.453 1.00 64.32 N ATOM 0 H LYS A 10 12.478 8.018 -6.275 1.00 41.33 H new ATOM 0 HA LYS A 10 12.956 10.860 -6.426 1.00 41.14 H new ATOM 0 HB2 LYS A 10 13.355 8.640 -4.431 1.00 33.21 H new ATOM 0 HB3 LYS A 10 14.252 10.129 -4.213 1.00 33.21 H new ATOM 0 HG2 LYS A 10 11.851 11.239 -4.557 1.00 74.12 H new ATOM 0 HG3 LYS A 10 11.291 9.656 -4.055 1.00 74.12 H new ATOM 0 HD2 LYS A 10 12.322 9.817 -1.931 1.00 61.21 H new ATOM 0 HD3 LYS A 10 13.429 11.071 -2.453 1.00 61.21 H new ATOM 0 HE2 LYS A 10 10.443 11.568 -2.450 1.00 51.52 H new ATOM 0 HE3 LYS A 10 11.366 11.713 -0.968 1.00 51.52 H new ATOM 0 HZ1 LYS A 10 11.177 13.834 -2.094 1.00 64.32 H new ATOM 0 HZ2 LYS A 10 12.802 13.342 -2.054 1.00 64.32 H new ATOM 0 HZ3 LYS A 10 11.907 13.202 -3.490 1.00 64.32 H new ATOM 155 N PHE A 11 15.595 8.864 -6.259 1.00 35.24 N ATOM 156 CA PHE A 11 16.996 8.743 -6.644 1.00 74.32 C ATOM 157 C PHE A 11 17.125 8.146 -8.042 1.00 63.44 C ATOM 158 O PHE A 11 17.424 8.851 -9.005 1.00 73.23 O ATOM 159 CB PHE A 11 17.751 7.875 -5.635 1.00 42.51 C ATOM 160 CG PHE A 11 18.003 8.563 -4.324 1.00 10.23 C ATOM 161 CD1 PHE A 11 19.109 9.381 -4.157 1.00 14.53 C ATOM 162 CD2 PHE A 11 17.134 8.392 -3.258 1.00 71.04 C ATOM 163 CE1 PHE A 11 19.343 10.015 -2.951 1.00 30.22 C ATOM 164 CE2 PHE A 11 17.363 9.023 -2.050 1.00 51.11 C ATOM 165 CZ PHE A 11 18.468 9.836 -1.897 1.00 4.44 C ATOM 0 H PHE A 11 15.250 8.099 -5.679 1.00 35.24 H new ATOM 0 HA PHE A 11 17.433 9.742 -6.652 1.00 74.32 H new ATOM 0 HB2 PHE A 11 17.182 6.963 -5.454 1.00 42.51 H new ATOM 0 HB3 PHE A 11 18.705 7.575 -6.068 1.00 42.51 H new ATOM 0 HD1 PHE A 11 19.796 9.525 -4.978 1.00 14.53 H new ATOM 0 HD2 PHE A 11 16.267 7.758 -3.373 1.00 71.04 H new ATOM 0 HE1 PHE A 11 20.209 10.650 -2.833 1.00 30.22 H new ATOM 0 HE2 PHE A 11 16.678 8.880 -1.227 1.00 51.11 H new ATOM 0 HZ PHE A 11 18.648 10.332 -0.954 1.00 4.44 H new ATOM 175 N GLY A 12 16.899 6.839 -8.145 1.00 52.32 N ATOM 176 CA GLY A 12 16.996 6.168 -9.428 1.00 54.43 C ATOM 177 C GLY A 12 16.951 4.659 -9.298 1.00 75.21 C ATOM 178 O GLY A 12 17.366 4.104 -8.281 1.00 0.55 O ATOM 0 H GLY A 12 16.651 6.234 -7.363 1.00 52.32 H new ATOM 0 HA2 GLY A 12 16.180 6.499 -10.070 1.00 54.43 H new ATOM 0 HA3 GLY A 12 17.925 6.460 -9.918 1.00 54.43 H new ATOM 182 N TRP A 13 16.444 3.993 -10.329 1.00 71.22 N ATOM 183 CA TRP A 13 16.344 2.538 -10.325 1.00 24.45 C ATOM 184 C TRP A 13 17.681 1.902 -9.959 1.00 21.13 C ATOM 185 O TRP A 13 17.794 1.150 -8.990 1.00 54.13 O ATOM 186 CB TRP A 13 15.883 2.033 -11.693 1.00 0.13 C ATOM 187 CG TRP A 13 14.580 1.293 -11.645 1.00 5.24 C ATOM 188 CD1 TRP A 13 13.565 1.361 -12.556 1.00 24.22 C ATOM 189 CD2 TRP A 13 14.153 0.376 -10.632 1.00 32.11 C ATOM 190 NE1 TRP A 13 12.532 0.541 -12.170 1.00 64.34 N ATOM 191 CE2 TRP A 13 12.868 -0.075 -10.994 1.00 24.20 C ATOM 192 CE3 TRP A 13 14.730 -0.110 -9.456 1.00 5.21 C ATOM 193 CZ2 TRP A 13 12.155 -0.987 -10.221 1.00 15.44 C ATOM 194 CZ3 TRP A 13 14.020 -1.014 -8.689 1.00 65.12 C ATOM 195 CH2 TRP A 13 12.744 -1.446 -9.074 1.00 41.41 C ATOM 0 H TRP A 13 16.096 4.437 -11.179 1.00 71.22 H new ATOM 0 HA TRP A 13 15.608 2.252 -9.574 1.00 24.45 H new ATOM 0 HB2 TRP A 13 15.786 2.881 -12.372 1.00 0.13 H new ATOM 0 HB3 TRP A 13 16.649 1.378 -12.108 1.00 0.13 H new ATOM 0 HD1 TRP A 13 13.573 1.969 -13.448 1.00 24.22 H new ATOM 0 HE1 TRP A 13 11.657 0.412 -12.677 1.00 64.34 H new ATOM 0 HE3 TRP A 13 15.714 0.215 -9.152 1.00 5.21 H new ATOM 0 HZ2 TRP A 13 11.171 -1.321 -10.516 1.00 15.44 H new ATOM 0 HZ3 TRP A 13 14.456 -1.394 -7.777 1.00 65.12 H new ATOM 0 HH2 TRP A 13 12.215 -2.155 -8.454 1.00 41.41 H new ATOM 206 N PRO A 14 18.720 2.209 -10.750 1.00 31.22 N ATOM 207 CA PRO A 14 20.068 1.678 -10.528 1.00 21.14 C ATOM 208 C PRO A 14 20.721 2.259 -9.278 1.00 45.34 C ATOM 209 O PRO A 14 21.802 1.829 -8.875 1.00 22.15 O ATOM 210 CB PRO A 14 20.831 2.112 -11.781 1.00 63.25 C ATOM 211 CG PRO A 14 20.105 3.318 -12.269 1.00 30.23 C ATOM 212 CD PRO A 14 18.658 3.098 -11.922 1.00 4.33 C ATOM 0 HA PRO A 14 20.060 0.600 -10.369 1.00 21.14 H new ATOM 0 HB2 PRO A 14 21.871 2.342 -11.551 1.00 63.25 H new ATOM 0 HB3 PRO A 14 20.838 1.323 -12.533 1.00 63.25 H new ATOM 0 HG2 PRO A 14 20.487 4.222 -11.795 1.00 30.23 H new ATOM 0 HG3 PRO A 14 20.234 3.443 -13.344 1.00 30.23 H new ATOM 0 HD2 PRO A 14 18.154 4.036 -11.689 1.00 4.33 H new ATOM 0 HD3 PRO A 14 18.112 2.639 -12.746 1.00 4.33 H new ATOM 220 N ILE A 15 20.059 3.238 -8.671 1.00 43.21 N ATOM 221 CA ILE A 15 20.576 3.877 -7.467 1.00 31.31 C ATOM 222 C ILE A 15 19.994 3.235 -6.212 1.00 1.22 C ATOM 223 O ILE A 15 20.577 3.320 -5.131 1.00 22.12 O ATOM 224 CB ILE A 15 20.264 5.385 -7.451 1.00 75.31 C ATOM 225 CG1 ILE A 15 20.890 6.070 -8.667 1.00 51.21 C ATOM 226 CG2 ILE A 15 20.767 6.016 -6.162 1.00 44.51 C ATOM 227 CD1 ILE A 15 22.402 6.019 -8.678 1.00 33.42 C ATOM 0 H ILE A 15 19.164 3.606 -8.993 1.00 43.21 H new ATOM 0 HA ILE A 15 21.657 3.739 -7.476 1.00 31.31 H new ATOM 0 HB ILE A 15 19.183 5.519 -7.499 1.00 75.31 H new ATOM 0 HG12 ILE A 15 20.512 5.598 -9.574 1.00 51.21 H new ATOM 0 HG13 ILE A 15 20.570 7.112 -8.692 1.00 51.21 H new ATOM 0 HG21 ILE A 15 20.539 7.082 -6.166 1.00 44.51 H new ATOM 0 HG22 ILE A 15 20.278 5.543 -5.310 1.00 44.51 H new ATOM 0 HG23 ILE A 15 21.845 5.876 -6.085 1.00 44.51 H new ATOM 0 HD11 ILE A 15 22.777 6.524 -9.568 1.00 33.42 H new ATOM 0 HD12 ILE A 15 22.789 6.517 -7.789 1.00 33.42 H new ATOM 0 HD13 ILE A 15 22.731 4.980 -8.685 1.00 33.42 H new ATOM 239 N VAL A 16 18.841 2.592 -6.363 1.00 31.51 N ATOM 240 CA VAL A 16 18.181 1.932 -5.242 1.00 52.34 C ATOM 241 C VAL A 16 18.554 0.456 -5.176 1.00 71.43 C ATOM 242 O VAL A 16 18.542 -0.152 -4.106 1.00 35.33 O ATOM 243 CB VAL A 16 16.649 2.060 -5.340 1.00 31.43 C ATOM 244 CG1 VAL A 16 16.221 3.508 -5.161 1.00 11.23 C ATOM 245 CG2 VAL A 16 16.152 1.508 -6.668 1.00 2.53 C ATOM 0 H VAL A 16 18.344 2.514 -7.250 1.00 31.51 H new ATOM 0 HA VAL A 16 18.523 2.430 -4.335 1.00 52.34 H new ATOM 0 HB VAL A 16 16.201 1.473 -4.538 1.00 31.43 H new ATOM 0 HG11 VAL A 16 15.136 3.578 -5.233 1.00 11.23 H new ATOM 0 HG12 VAL A 16 16.543 3.864 -4.183 1.00 11.23 H new ATOM 0 HG13 VAL A 16 16.677 4.121 -5.939 1.00 11.23 H new ATOM 0 HG21 VAL A 16 15.068 1.606 -6.720 1.00 2.53 H new ATOM 0 HG22 VAL A 16 16.607 2.066 -7.487 1.00 2.53 H new ATOM 0 HG23 VAL A 16 16.425 0.456 -6.750 1.00 2.53 H new ATOM 255 N LYS A 17 18.886 -0.117 -6.328 1.00 64.03 N ATOM 256 CA LYS A 17 19.266 -1.523 -6.403 1.00 15.00 C ATOM 257 C LYS A 17 20.516 -1.794 -5.573 1.00 31.25 C ATOM 258 O LYS A 17 20.740 -2.916 -5.117 1.00 43.21 O ATOM 259 CB LYS A 17 19.509 -1.930 -7.858 1.00 35.30 C ATOM 260 CG LYS A 17 18.308 -2.592 -8.513 1.00 3.30 C ATOM 261 CD LYS A 17 18.156 -4.037 -8.068 1.00 11.50 C ATOM 262 CE LYS A 17 16.792 -4.594 -8.443 1.00 74.42 C ATOM 263 NZ LYS A 17 15.752 -4.241 -7.437 1.00 41.01 N ATOM 0 H LYS A 17 18.900 0.371 -7.223 1.00 64.03 H new ATOM 0 HA LYS A 17 18.447 -2.117 -5.998 1.00 15.00 H new ATOM 0 HB2 LYS A 17 19.784 -1.046 -8.433 1.00 35.30 H new ATOM 0 HB3 LYS A 17 20.357 -2.613 -7.899 1.00 35.30 H new ATOM 0 HG2 LYS A 17 17.404 -2.036 -8.263 1.00 3.30 H new ATOM 0 HG3 LYS A 17 18.416 -2.554 -9.597 1.00 3.30 H new ATOM 0 HD2 LYS A 17 18.937 -4.644 -8.526 1.00 11.50 H new ATOM 0 HD3 LYS A 17 18.293 -4.103 -6.989 1.00 11.50 H new ATOM 0 HE2 LYS A 17 16.498 -4.208 -9.419 1.00 74.42 H new ATOM 0 HE3 LYS A 17 16.855 -5.678 -8.534 1.00 74.42 H new ATOM 0 HZ1 LYS A 17 14.837 -4.639 -7.729 1.00 41.01 H new ATOM 0 HZ2 LYS A 17 16.019 -4.631 -6.510 1.00 41.01 H new ATOM 0 HZ3 LYS A 17 15.673 -3.206 -7.368 1.00 41.01 H new ATOM 277 N LYS A 18 21.327 -0.760 -5.378 1.00 0.03 N ATOM 278 CA LYS A 18 22.554 -0.885 -4.600 1.00 33.14 C ATOM 279 C LYS A 18 22.261 -0.804 -3.105 1.00 34.02 C ATOM 280 O LYS A 18 22.815 -1.565 -2.312 1.00 5.25 O ATOM 281 CB LYS A 18 23.547 0.210 -4.995 1.00 70.24 C ATOM 282 CG LYS A 18 24.990 -0.128 -4.661 1.00 14.22 C ATOM 283 CD LYS A 18 25.947 0.922 -5.199 1.00 2.22 C ATOM 284 CE LYS A 18 27.379 0.645 -4.766 1.00 72.34 C ATOM 285 NZ LYS A 18 27.553 0.794 -3.295 1.00 34.21 N ATOM 0 H LYS A 18 21.157 0.175 -5.748 1.00 0.03 H new ATOM 0 HA LYS A 18 22.993 -1.860 -4.815 1.00 33.14 H new ATOM 0 HB2 LYS A 18 23.464 0.394 -6.066 1.00 70.24 H new ATOM 0 HB3 LYS A 18 23.273 1.136 -4.490 1.00 70.24 H new ATOM 0 HG2 LYS A 18 25.105 -0.207 -3.580 1.00 14.22 H new ATOM 0 HG3 LYS A 18 25.243 -1.102 -5.081 1.00 14.22 H new ATOM 0 HD2 LYS A 18 25.892 0.942 -6.287 1.00 2.22 H new ATOM 0 HD3 LYS A 18 25.643 1.908 -4.846 1.00 2.22 H new ATOM 0 HE2 LYS A 18 27.659 -0.365 -5.064 1.00 72.34 H new ATOM 0 HE3 LYS A 18 28.053 1.328 -5.282 1.00 72.34 H new ATOM 0 HZ1 LYS A 18 28.567 0.816 -3.066 1.00 34.21 H new ATOM 0 HZ2 LYS A 18 27.108 1.680 -2.981 1.00 34.21 H new ATOM 0 HZ3 LYS A 18 27.106 -0.010 -2.809 1.00 34.21 H new ATOM 299 N TYR A 19 21.385 0.121 -2.728 1.00 1.12 N ATOM 300 CA TYR A 19 21.019 0.302 -1.328 1.00 22.40 C ATOM 301 C TYR A 19 19.676 -0.357 -1.027 1.00 25.14 C ATOM 302 O TYR A 19 18.956 0.062 -0.120 1.00 61.31 O ATOM 303 CB TYR A 19 20.958 1.791 -0.983 1.00 22.51 C ATOM 304 CG TYR A 19 22.256 2.524 -1.236 1.00 12.31 C ATOM 305 CD1 TYR A 19 22.626 2.897 -2.522 1.00 43.03 C ATOM 306 CD2 TYR A 19 23.112 2.844 -0.189 1.00 53.13 C ATOM 307 CE1 TYR A 19 23.811 3.567 -2.758 1.00 62.05 C ATOM 308 CE2 TYR A 19 24.298 3.515 -0.416 1.00 13.11 C ATOM 309 CZ TYR A 19 24.643 3.874 -1.702 1.00 41.11 C ATOM 310 OH TYR A 19 25.824 4.541 -1.932 1.00 44.42 O ATOM 0 H TYR A 19 20.915 0.757 -3.372 1.00 1.12 H new ATOM 0 HA TYR A 19 21.783 -0.175 -0.714 1.00 22.40 H new ATOM 0 HB2 TYR A 19 20.166 2.259 -1.568 1.00 22.51 H new ATOM 0 HB3 TYR A 19 20.687 1.901 0.067 1.00 22.51 H new ATOM 0 HD1 TYR A 19 21.976 2.659 -3.351 1.00 43.03 H new ATOM 0 HD2 TYR A 19 22.845 2.563 0.819 1.00 53.13 H new ATOM 0 HE1 TYR A 19 24.084 3.849 -3.764 1.00 62.05 H new ATOM 0 HE2 TYR A 19 24.951 3.757 0.409 1.00 13.11 H new ATOM 0 HH TYR A 19 26.292 4.681 -1.082 1.00 44.42 H new ATOM 320 N TYR A 20 19.347 -1.391 -1.793 1.00 2.11 N ATOM 321 CA TYR A 20 18.091 -2.108 -1.611 1.00 13.15 C ATOM 322 C TYR A 20 18.159 -3.025 -0.393 1.00 55.11 C ATOM 323 O TYR A 20 17.166 -3.219 0.309 1.00 22.14 O ATOM 324 CB TYR A 20 17.759 -2.925 -2.860 1.00 44.15 C ATOM 325 CG TYR A 20 16.479 -3.720 -2.743 1.00 15.45 C ATOM 326 CD1 TYR A 20 15.412 -3.247 -1.988 1.00 53.32 C ATOM 327 CD2 TYR A 20 16.335 -4.943 -3.384 1.00 62.43 C ATOM 328 CE1 TYR A 20 14.240 -3.969 -1.877 1.00 34.51 C ATOM 329 CE2 TYR A 20 15.166 -5.672 -3.280 1.00 24.31 C ATOM 330 CZ TYR A 20 14.122 -5.181 -2.525 1.00 33.31 C ATOM 331 OH TYR A 20 12.956 -5.905 -2.417 1.00 62.02 O ATOM 0 H TYR A 20 19.933 -1.751 -2.546 1.00 2.11 H new ATOM 0 HA TYR A 20 17.303 -1.373 -1.447 1.00 13.15 H new ATOM 0 HB2 TYR A 20 17.682 -2.252 -3.714 1.00 44.15 H new ATOM 0 HB3 TYR A 20 18.583 -3.608 -3.066 1.00 44.15 H new ATOM 0 HD1 TYR A 20 15.501 -2.298 -1.479 1.00 53.32 H new ATOM 0 HD2 TYR A 20 17.151 -5.332 -3.975 1.00 62.43 H new ATOM 0 HE1 TYR A 20 13.421 -3.587 -1.286 1.00 34.51 H new ATOM 0 HE2 TYR A 20 15.071 -6.621 -3.787 1.00 24.31 H new ATOM 0 HH TYR A 20 12.768 -6.084 -1.472 1.00 62.02 H new ATOM 341 N LYS A 21 19.338 -3.587 -0.149 1.00 14.43 N ATOM 342 CA LYS A 21 19.539 -4.482 0.984 1.00 31.21 C ATOM 343 C LYS A 21 19.534 -3.707 2.298 1.00 60.21 C ATOM 344 O LYS A 21 19.522 -4.299 3.377 1.00 15.30 O ATOM 345 CB LYS A 21 20.859 -5.241 0.832 1.00 22.14 C ATOM 346 CG LYS A 21 20.777 -6.419 -0.123 1.00 22.22 C ATOM 347 CD LYS A 21 22.157 -6.951 -0.472 1.00 41.34 C ATOM 348 CE LYS A 21 22.882 -7.472 0.759 1.00 42.40 C ATOM 349 NZ LYS A 21 22.084 -8.502 1.478 1.00 34.24 N ATOM 0 H LYS A 21 20.169 -3.438 -0.721 1.00 14.43 H new ATOM 0 HA LYS A 21 18.716 -5.196 1.001 1.00 31.21 H new ATOM 0 HB2 LYS A 21 21.626 -4.552 0.480 1.00 22.14 H new ATOM 0 HB3 LYS A 21 21.177 -5.599 1.811 1.00 22.14 H new ATOM 0 HG2 LYS A 21 20.183 -7.214 0.328 1.00 22.22 H new ATOM 0 HG3 LYS A 21 20.262 -6.115 -1.034 1.00 22.22 H new ATOM 0 HD2 LYS A 21 22.064 -7.751 -1.207 1.00 41.34 H new ATOM 0 HD3 LYS A 21 22.747 -6.160 -0.935 1.00 41.34 H new ATOM 0 HE2 LYS A 21 23.841 -7.897 0.463 1.00 42.40 H new ATOM 0 HE3 LYS A 21 23.096 -6.642 1.433 1.00 42.40 H new ATOM 0 HZ1 LYS A 21 22.713 -9.262 1.806 1.00 34.24 H new ATOM 0 HZ2 LYS A 21 21.611 -8.067 2.296 1.00 34.24 H new ATOM 0 HZ3 LYS A 21 21.369 -8.898 0.835 1.00 34.24 H new ATOM 363 N GLN A 22 19.542 -2.382 2.198 1.00 45.10 N ATOM 364 CA GLN A 22 19.538 -1.527 3.379 1.00 22.23 C ATOM 365 C GLN A 22 18.155 -0.928 3.613 1.00 42.14 C ATOM 366 O GLN A 22 17.601 -1.030 4.707 1.00 11.24 O ATOM 367 CB GLN A 22 20.573 -0.410 3.230 1.00 35.24 C ATOM 368 CG GLN A 22 21.994 -0.918 3.049 1.00 50.52 C ATOM 369 CD GLN A 22 22.724 -1.092 4.366 1.00 70.51 C ATOM 370 OE1 GLN A 22 22.634 -0.246 5.256 1.00 61.21 O ATOM 371 NE2 GLN A 22 23.453 -2.195 4.497 1.00 14.23 N ATOM 0 H GLN A 22 19.551 -1.877 1.312 1.00 45.10 H new ATOM 0 HA GLN A 22 19.798 -2.141 4.241 1.00 22.23 H new ATOM 0 HB2 GLN A 22 20.306 0.210 2.374 1.00 35.24 H new ATOM 0 HB3 GLN A 22 20.534 0.230 4.112 1.00 35.24 H new ATOM 0 HG2 GLN A 22 21.970 -1.872 2.522 1.00 50.52 H new ATOM 0 HG3 GLN A 22 22.548 -0.221 2.420 1.00 50.52 H new ATOM 0 HE21 GLN A 22 23.499 -2.870 3.733 1.00 14.23 H new ATOM 0 HE22 GLN A 22 23.967 -2.367 5.361 1.00 14.23 H new ATOM 380 N ILE A 23 17.604 -0.303 2.577 1.00 23.34 N ATOM 381 CA ILE A 23 16.286 0.312 2.670 1.00 30.52 C ATOM 382 C ILE A 23 15.244 -0.692 3.153 1.00 62.02 C ATOM 383 O ILE A 23 14.685 -0.547 4.240 1.00 62.44 O ATOM 384 CB ILE A 23 15.837 0.888 1.315 1.00 42.54 C ATOM 385 CG1 ILE A 23 16.823 1.958 0.840 1.00 54.34 C ATOM 386 CG2 ILE A 23 14.433 1.464 1.423 1.00 42.42 C ATOM 387 CD1 ILE A 23 16.928 2.057 -0.666 1.00 61.32 C ATOM 0 H ILE A 23 18.050 -0.210 1.664 1.00 23.34 H new ATOM 0 HA ILE A 23 16.367 1.124 3.392 1.00 30.52 H new ATOM 0 HB ILE A 23 15.822 0.082 0.581 1.00 42.54 H new ATOM 0 HG12 ILE A 23 16.517 2.925 1.239 1.00 54.34 H new ATOM 0 HG13 ILE A 23 17.809 1.741 1.251 1.00 54.34 H new ATOM 0 HG21 ILE A 23 14.130 1.867 0.457 1.00 42.42 H new ATOM 0 HG22 ILE A 23 13.739 0.678 1.722 1.00 42.42 H new ATOM 0 HG23 ILE A 23 14.422 2.260 2.168 1.00 42.42 H new ATOM 0 HD11 ILE A 23 17.644 2.835 -0.930 1.00 61.32 H new ATOM 0 HD12 ILE A 23 17.263 1.102 -1.071 1.00 61.32 H new ATOM 0 HD13 ILE A 23 15.952 2.305 -1.083 1.00 61.32 H new ATOM 399 N MET A 24 14.989 -1.710 2.338 1.00 65.42 N ATOM 400 CA MET A 24 14.017 -2.740 2.683 1.00 33.54 C ATOM 401 C MET A 24 14.370 -3.397 4.014 1.00 33.12 C ATOM 402 O MET A 24 13.498 -3.918 4.709 1.00 11.35 O ATOM 403 CB MET A 24 13.950 -3.799 1.581 1.00 34.10 C ATOM 404 CG MET A 24 12.653 -4.592 1.578 1.00 33.12 C ATOM 405 SD MET A 24 12.823 -6.199 0.777 1.00 13.43 S ATOM 406 CE MET A 24 11.466 -7.096 1.527 1.00 1.03 C ATOM 0 H MET A 24 15.442 -1.844 1.434 1.00 65.42 H new ATOM 0 HA MET A 24 13.041 -2.265 2.780 1.00 33.54 H new ATOM 0 HB2 MET A 24 14.071 -3.313 0.613 1.00 34.10 H new ATOM 0 HB3 MET A 24 14.787 -4.487 1.699 1.00 34.10 H new ATOM 0 HG2 MET A 24 12.317 -4.736 2.605 1.00 33.12 H new ATOM 0 HG3 MET A 24 11.881 -4.016 1.068 1.00 33.12 H new ATOM 0 HE1 MET A 24 11.439 -8.112 1.132 1.00 1.03 H new ATOM 0 HE2 MET A 24 11.606 -7.131 2.607 1.00 1.03 H new ATOM 0 HE3 MET A 24 10.527 -6.592 1.299 1.00 1.03 H new ATOM 416 N GLN A 25 15.652 -3.368 4.361 1.00 24.53 N ATOM 417 CA GLN A 25 16.119 -3.962 5.609 1.00 62.34 C ATOM 418 C GLN A 25 15.719 -3.104 6.804 1.00 54.44 C ATOM 419 O GLN A 25 15.670 -3.583 7.937 1.00 41.52 O ATOM 420 CB GLN A 25 17.638 -4.137 5.578 1.00 65.25 C ATOM 421 CG GLN A 25 18.234 -4.524 6.922 1.00 71.24 C ATOM 422 CD GLN A 25 19.690 -4.935 6.819 1.00 54.35 C ATOM 423 OE1 GLN A 25 20.012 -6.123 6.810 1.00 4.02 O ATOM 424 NE2 GLN A 25 20.578 -3.951 6.739 1.00 22.12 N ATOM 0 H GLN A 25 16.386 -2.940 3.797 1.00 24.53 H new ATOM 0 HA GLN A 25 15.649 -4.940 5.714 1.00 62.34 H new ATOM 0 HB2 GLN A 25 17.892 -4.901 4.844 1.00 65.25 H new ATOM 0 HB3 GLN A 25 18.096 -3.207 5.241 1.00 65.25 H new ATOM 0 HG2 GLN A 25 18.146 -3.683 7.610 1.00 71.24 H new ATOM 0 HG3 GLN A 25 17.658 -5.346 7.347 1.00 71.24 H new ATOM 0 HE21 GLN A 25 20.266 -2.980 6.750 1.00 22.12 H new ATOM 0 HE22 GLN A 25 21.572 -4.166 6.666 1.00 22.12 H new ATOM 433 N PHE A 26 15.433 -1.832 6.543 1.00 33.21 N ATOM 434 CA PHE A 26 15.038 -0.906 7.598 1.00 54.12 C ATOM 435 C PHE A 26 13.522 -0.898 7.775 1.00 41.10 C ATOM 436 O PHE A 26 13.016 -1.057 8.886 1.00 13.21 O ATOM 437 CB PHE A 26 15.532 0.506 7.277 1.00 4.13 C ATOM 438 CG PHE A 26 17.022 0.661 7.396 1.00 34.14 C ATOM 439 CD1 PHE A 26 17.704 0.114 8.471 1.00 4.52 C ATOM 440 CD2 PHE A 26 17.739 1.352 6.433 1.00 12.14 C ATOM 441 CE1 PHE A 26 19.075 0.256 8.583 1.00 14.24 C ATOM 442 CE2 PHE A 26 19.109 1.497 6.540 1.00 23.30 C ATOM 443 CZ PHE A 26 19.778 0.947 7.616 1.00 1.11 C ATOM 0 H PHE A 26 15.467 -1.420 5.611 1.00 33.21 H new ATOM 0 HA PHE A 26 15.494 -1.240 8.530 1.00 54.12 H new ATOM 0 HB2 PHE A 26 15.227 0.767 6.264 1.00 4.13 H new ATOM 0 HB3 PHE A 26 15.046 1.214 7.949 1.00 4.13 H new ATOM 0 HD1 PHE A 26 17.159 -0.429 9.229 1.00 4.52 H new ATOM 0 HD2 PHE A 26 17.221 1.782 5.589 1.00 12.14 H new ATOM 0 HE1 PHE A 26 19.596 -0.173 9.426 1.00 14.24 H new ATOM 0 HE2 PHE A 26 19.656 2.040 5.783 1.00 23.30 H new ATOM 0 HZ PHE A 26 20.849 1.057 7.701 1.00 1.11 H new ATOM 453 N ILE A 27 12.805 -0.711 6.672 1.00 34.23 N ATOM 454 CA ILE A 27 11.348 -0.683 6.705 1.00 14.13 C ATOM 455 C ILE A 27 10.790 -1.900 7.436 1.00 5.43 C ATOM 456 O ILE A 27 9.725 -1.836 8.048 1.00 52.44 O ATOM 457 CB ILE A 27 10.753 -0.635 5.285 1.00 2.43 C ATOM 458 CG1 ILE A 27 11.009 -1.956 4.557 1.00 52.53 C ATOM 459 CG2 ILE A 27 11.342 0.530 4.504 1.00 44.31 C ATOM 460 CD1 ILE A 27 10.459 -1.984 3.148 1.00 64.44 C ATOM 0 H ILE A 27 13.209 -0.577 5.745 1.00 34.23 H new ATOM 0 HA ILE A 27 11.063 0.222 7.241 1.00 14.13 H new ATOM 0 HB ILE A 27 9.676 -0.488 5.362 1.00 2.43 H new ATOM 0 HG12 ILE A 27 12.083 -2.141 4.523 1.00 52.53 H new ATOM 0 HG13 ILE A 27 10.563 -2.770 5.129 1.00 52.53 H new ATOM 0 HG21 ILE A 27 10.912 0.551 3.503 1.00 44.31 H new ATOM 0 HG22 ILE A 27 11.113 1.464 5.017 1.00 44.31 H new ATOM 0 HG23 ILE A 27 12.423 0.410 4.432 1.00 44.31 H new ATOM 0 HD11 ILE A 27 10.676 -2.950 2.692 1.00 64.44 H new ATOM 0 HD12 ILE A 27 9.380 -1.830 3.175 1.00 64.44 H new ATOM 0 HD13 ILE A 27 10.924 -1.192 2.560 1.00 64.44 H new ATOM 472 N GLY A 28 11.521 -3.009 7.370 1.00 12.22 N ATOM 473 CA GLY A 28 11.085 -4.225 8.032 1.00 54.34 C ATOM 474 C GLY A 28 10.826 -4.019 9.511 1.00 74.21 C ATOM 475 O GLY A 28 10.069 -4.771 10.125 1.00 44.01 O ATOM 0 H GLY A 28 12.407 -3.087 6.870 1.00 12.22 H new ATOM 0 HA2 GLY A 28 10.175 -4.589 7.554 1.00 54.34 H new ATOM 0 HA3 GLY A 28 11.844 -4.997 7.903 1.00 54.34 H new ATOM 479 N GLU A 29 11.456 -2.999 10.084 1.00 22.04 N ATOM 480 CA GLU A 29 11.291 -2.699 11.502 1.00 62.41 C ATOM 481 C GLU A 29 10.167 -1.690 11.717 1.00 20.24 C ATOM 482 O GLU A 29 9.076 -2.046 12.160 1.00 55.50 O ATOM 483 CB GLU A 29 12.597 -2.157 12.087 1.00 61.32 C ATOM 484 CG GLU A 29 12.450 -1.604 13.494 1.00 22.03 C ATOM 485 CD GLU A 29 12.029 -2.662 14.496 1.00 43.21 C ATOM 486 OE1 GLU A 29 12.857 -3.540 14.815 1.00 21.32 O ATOM 487 OE2 GLU A 29 10.871 -2.610 14.961 1.00 61.33 O ATOM 0 H GLU A 29 12.085 -2.367 9.589 1.00 22.04 H new ATOM 0 HA GLU A 29 11.028 -3.624 12.015 1.00 62.41 H new ATOM 0 HB2 GLU A 29 13.340 -2.954 12.095 1.00 61.32 H new ATOM 0 HB3 GLU A 29 12.979 -1.371 11.435 1.00 61.32 H new ATOM 0 HG2 GLU A 29 13.397 -1.167 13.809 1.00 22.03 H new ATOM 0 HG3 GLU A 29 11.714 -0.800 13.489 1.00 22.03 H new ATOM 494 N GLY A 30 10.443 -0.429 11.401 1.00 4.43 N ATOM 495 CA GLY A 30 9.447 0.613 11.568 1.00 51.24 C ATOM 496 C GLY A 30 10.017 2.001 11.351 1.00 61.10 C ATOM 497 O GLY A 30 9.795 2.903 12.158 1.00 12.32 O ATOM 0 H GLY A 30 11.339 -0.110 11.032 1.00 4.43 H new ATOM 0 HA2 GLY A 30 8.630 0.446 10.867 1.00 51.24 H new ATOM 0 HA3 GLY A 30 9.024 0.550 12.571 1.00 51.24 H new ATOM 501 N TRP A 31 10.755 2.172 10.260 1.00 31.41 N ATOM 502 CA TRP A 31 11.360 3.460 9.941 1.00 64.40 C ATOM 503 C TRP A 31 10.296 4.483 9.562 1.00 75.33 C ATOM 504 O TRP A 31 9.103 4.179 9.559 1.00 61.34 O ATOM 505 CB TRP A 31 12.366 3.305 8.799 1.00 61.40 C ATOM 506 CG TRP A 31 13.758 3.011 9.269 1.00 25.34 C ATOM 507 CD1 TRP A 31 14.130 2.087 10.204 1.00 71.41 C ATOM 508 CD2 TRP A 31 14.964 3.646 8.829 1.00 73.41 C ATOM 509 NE1 TRP A 31 15.494 2.109 10.371 1.00 74.22 N ATOM 510 CE2 TRP A 31 16.028 3.056 9.538 1.00 24.11 C ATOM 511 CE3 TRP A 31 15.248 4.653 7.903 1.00 15.11 C ATOM 512 CZ2 TRP A 31 17.353 3.443 9.350 1.00 74.33 C ATOM 513 CZ3 TRP A 31 16.562 5.036 7.717 1.00 2.15 C ATOM 514 CH2 TRP A 31 17.601 4.432 8.437 1.00 25.42 C ATOM 0 H TRP A 31 10.949 1.435 9.582 1.00 31.41 H new ATOM 0 HA TRP A 31 11.881 3.818 10.829 1.00 64.40 H new ATOM 0 HB2 TRP A 31 12.036 2.502 8.140 1.00 61.40 H new ATOM 0 HB3 TRP A 31 12.376 4.220 8.207 1.00 61.40 H new ATOM 0 HD1 TRP A 31 13.452 1.435 10.734 1.00 71.41 H new ATOM 0 HE1 TRP A 31 16.023 1.516 11.011 1.00 74.22 H new ATOM 0 HE3 TRP A 31 14.454 5.124 7.342 1.00 15.11 H new ATOM 0 HZ2 TRP A 31 18.155 2.979 9.905 1.00 74.33 H new ATOM 0 HZ3 TRP A 31 16.792 5.814 7.004 1.00 2.15 H new ATOM 0 HH2 TRP A 31 18.618 4.753 8.268 1.00 25.42 H new ATOM 525 N ALA A 32 10.734 5.696 9.242 1.00 32.11 N ATOM 526 CA ALA A 32 9.817 6.763 8.859 1.00 25.20 C ATOM 527 C ALA A 32 9.569 6.760 7.354 1.00 24.54 C ATOM 528 O ALA A 32 9.951 5.820 6.655 1.00 14.32 O ATOM 529 CB ALA A 32 10.363 8.112 9.303 1.00 21.10 C ATOM 0 H ALA A 32 11.718 5.965 9.240 1.00 32.11 H new ATOM 0 HA ALA A 32 8.864 6.586 9.358 1.00 25.20 H new ATOM 0 HB1 ALA A 32 9.669 8.900 9.011 1.00 21.10 H new ATOM 0 HB2 ALA A 32 10.483 8.117 10.386 1.00 21.10 H new ATOM 0 HB3 ALA A 32 11.330 8.287 8.830 1.00 21.10 H new ATOM 535 N ILE A 33 8.928 7.815 6.863 1.00 65.51 N ATOM 536 CA ILE A 33 8.630 7.932 5.441 1.00 44.40 C ATOM 537 C ILE A 33 9.591 8.899 4.756 1.00 20.42 C ATOM 538 O ILE A 33 9.666 8.950 3.529 1.00 23.43 O ATOM 539 CB ILE A 33 7.185 8.410 5.206 1.00 3.54 C ATOM 540 CG1 ILE A 33 6.825 8.307 3.723 1.00 61.10 C ATOM 541 CG2 ILE A 33 7.013 9.839 5.700 1.00 3.14 C ATOM 542 CD1 ILE A 33 5.346 8.109 3.473 1.00 44.34 C ATOM 0 H ILE A 33 8.605 8.600 7.428 1.00 65.51 H new ATOM 0 HA ILE A 33 8.750 6.938 5.011 1.00 44.40 H new ATOM 0 HB ILE A 33 6.509 7.767 5.770 1.00 3.54 H new ATOM 0 HG12 ILE A 33 7.153 9.213 3.214 1.00 61.10 H new ATOM 0 HG13 ILE A 33 7.375 7.476 3.281 1.00 61.10 H new ATOM 0 HG21 ILE A 33 5.987 10.163 5.527 1.00 3.14 H new ATOM 0 HG22 ILE A 33 7.233 9.884 6.767 1.00 3.14 H new ATOM 0 HG23 ILE A 33 7.696 10.495 5.161 1.00 3.14 H new ATOM 0 HD11 ILE A 33 5.164 8.044 2.400 1.00 44.34 H new ATOM 0 HD12 ILE A 33 5.016 7.188 3.953 1.00 44.34 H new ATOM 0 HD13 ILE A 33 4.791 8.952 3.885 1.00 44.34 H new ATOM 554 N ASN A 34 10.325 9.662 5.558 1.00 4.55 N ATOM 555 CA ASN A 34 11.283 10.627 5.030 1.00 62.22 C ATOM 556 C ASN A 34 12.686 10.348 5.562 1.00 53.04 C ATOM 557 O ASN A 34 13.551 11.224 5.554 1.00 54.32 O ATOM 558 CB ASN A 34 10.860 12.051 5.397 1.00 62.33 C ATOM 559 CG ASN A 34 9.909 12.652 4.380 1.00 61.52 C ATOM 560 OD1 ASN A 34 10.290 12.920 3.240 1.00 12.33 O ATOM 561 ND2 ASN A 34 8.664 12.865 4.789 1.00 51.33 N ATOM 0 H ASN A 34 10.275 9.631 6.576 1.00 4.55 H new ATOM 0 HA ASN A 34 11.299 10.528 3.945 1.00 62.22 H new ATOM 0 HB2 ASN A 34 10.383 12.044 6.377 1.00 62.33 H new ATOM 0 HB3 ASN A 34 11.746 12.681 5.478 1.00 62.33 H new ATOM 0 HD21 ASN A 34 7.979 13.266 4.149 1.00 51.33 H new ATOM 0 HD22 ASN A 34 8.393 12.627 5.743 1.00 51.33 H new ATOM 568 N LYS A 35 12.905 9.121 6.023 1.00 55.31 N ATOM 569 CA LYS A 35 14.202 8.724 6.557 1.00 12.41 C ATOM 570 C LYS A 35 15.045 8.040 5.486 1.00 32.41 C ATOM 571 O LYS A 35 16.177 8.445 5.221 1.00 21.22 O ATOM 572 CB LYS A 35 14.019 7.788 7.753 1.00 31.44 C ATOM 573 CG LYS A 35 13.699 8.512 9.050 1.00 70.14 C ATOM 574 CD LYS A 35 14.952 8.761 9.873 1.00 55.01 C ATOM 575 CE LYS A 35 15.600 10.089 9.513 1.00 64.34 C ATOM 576 NZ LYS A 35 16.340 10.675 10.664 1.00 3.02 N ATOM 0 H LYS A 35 12.200 8.384 6.037 1.00 55.31 H new ATOM 0 HA LYS A 35 14.723 9.624 6.884 1.00 12.41 H new ATOM 0 HB2 LYS A 35 13.217 7.084 7.533 1.00 31.44 H new ATOM 0 HB3 LYS A 35 14.929 7.203 7.888 1.00 31.44 H new ATOM 0 HG2 LYS A 35 13.214 9.462 8.827 1.00 70.14 H new ATOM 0 HG3 LYS A 35 12.991 7.922 9.632 1.00 70.14 H new ATOM 0 HD2 LYS A 35 14.700 8.754 10.933 1.00 55.01 H new ATOM 0 HD3 LYS A 35 15.663 7.951 9.709 1.00 55.01 H new ATOM 0 HE2 LYS A 35 16.284 9.944 8.677 1.00 64.34 H new ATOM 0 HE3 LYS A 35 14.833 10.789 9.180 1.00 64.34 H new ATOM 0 HZ1 LYS A 35 16.767 11.579 10.378 1.00 3.02 H new ATOM 0 HZ2 LYS A 35 15.682 10.837 11.453 1.00 3.02 H new ATOM 0 HZ3 LYS A 35 17.088 10.019 10.966 1.00 3.02 H new ATOM 590 N ILE A 36 14.485 7.002 4.873 1.00 24.10 N ATOM 591 CA ILE A 36 15.185 6.264 3.829 1.00 23.42 C ATOM 592 C ILE A 36 15.752 7.207 2.774 1.00 4.43 C ATOM 593 O ILE A 36 16.832 6.971 2.232 1.00 42.04 O ATOM 594 CB ILE A 36 14.258 5.243 3.143 1.00 23.24 C ATOM 595 CG1 ILE A 36 12.900 5.878 2.840 1.00 51.22 C ATOM 596 CG2 ILE A 36 14.089 4.010 4.019 1.00 73.15 C ATOM 597 CD1 ILE A 36 12.011 5.017 1.970 1.00 41.33 C ATOM 0 H ILE A 36 13.549 6.654 5.081 1.00 24.10 H new ATOM 0 HA ILE A 36 16.003 5.732 4.314 1.00 23.42 H new ATOM 0 HB ILE A 36 14.713 4.936 2.201 1.00 23.24 H new ATOM 0 HG12 ILE A 36 12.386 6.083 3.779 1.00 51.22 H new ATOM 0 HG13 ILE A 36 13.058 6.837 2.347 1.00 51.22 H new ATOM 0 HG21 ILE A 36 13.431 3.297 3.521 1.00 73.15 H new ATOM 0 HG22 ILE A 36 15.062 3.549 4.189 1.00 73.15 H new ATOM 0 HG23 ILE A 36 13.653 4.300 4.975 1.00 73.15 H new ATOM 0 HD11 ILE A 36 11.065 5.530 1.796 1.00 41.33 H new ATOM 0 HD12 ILE A 36 12.504 4.832 1.016 1.00 41.33 H new ATOM 0 HD13 ILE A 36 11.822 4.067 2.470 1.00 41.33 H new ATOM 609 N ILE A 37 15.018 8.278 2.490 1.00 62.31 N ATOM 610 CA ILE A 37 15.450 9.259 1.502 1.00 34.02 C ATOM 611 C ILE A 37 16.723 9.968 1.951 1.00 20.41 C ATOM 612 O ILE A 37 17.734 9.955 1.248 1.00 75.01 O ATOM 613 CB ILE A 37 14.356 10.311 1.239 1.00 71.24 C ATOM 614 CG1 ILE A 37 13.086 9.637 0.715 1.00 53.31 C ATOM 615 CG2 ILE A 37 14.853 11.356 0.251 1.00 2.14 C ATOM 616 CD1 ILE A 37 12.083 9.313 1.800 1.00 73.33 C ATOM 0 H ILE A 37 14.122 8.488 2.930 1.00 62.31 H new ATOM 0 HA ILE A 37 15.648 8.712 0.580 1.00 34.02 H new ATOM 0 HB ILE A 37 14.119 10.811 2.178 1.00 71.24 H new ATOM 0 HG12 ILE A 37 12.615 10.289 -0.021 1.00 53.31 H new ATOM 0 HG13 ILE A 37 13.359 8.717 0.198 1.00 53.31 H new ATOM 0 HG21 ILE A 37 14.069 12.092 0.075 1.00 2.14 H new ATOM 0 HG22 ILE A 37 15.733 11.853 0.659 1.00 2.14 H new ATOM 0 HG23 ILE A 37 15.114 10.872 -0.690 1.00 2.14 H new ATOM 0 HD11 ILE A 37 11.208 8.837 1.357 1.00 73.33 H new ATOM 0 HD12 ILE A 37 12.536 8.636 2.524 1.00 73.33 H new ATOM 0 HD13 ILE A 37 11.781 10.232 2.302 1.00 73.33 H new ATOM 628 N ASP A 38 16.668 10.583 3.127 1.00 54.42 N ATOM 629 CA ASP A 38 17.818 11.295 3.672 1.00 14.40 C ATOM 630 C ASP A 38 18.971 10.335 3.947 1.00 51.45 C ATOM 631 O ASP A 38 20.135 10.735 3.954 1.00 23.10 O ATOM 632 CB ASP A 38 17.429 12.026 4.958 1.00 10.41 C ATOM 633 CG ASP A 38 18.258 13.275 5.188 1.00 61.33 C ATOM 634 OD1 ASP A 38 19.196 13.517 4.400 1.00 70.42 O ATOM 635 OD2 ASP A 38 17.970 14.009 6.156 1.00 54.32 O ATOM 0 H ASP A 38 15.839 10.603 3.721 1.00 54.42 H new ATOM 0 HA ASP A 38 18.146 12.026 2.933 1.00 14.40 H new ATOM 0 HB2 ASP A 38 16.374 12.297 4.914 1.00 10.41 H new ATOM 0 HB3 ASP A 38 17.550 11.352 5.806 1.00 10.41 H new ATOM 640 N TRP A 39 18.639 9.070 4.172 1.00 31.44 N ATOM 641 CA TRP A 39 19.647 8.053 4.449 1.00 64.33 C ATOM 642 C TRP A 39 20.529 7.814 3.228 1.00 52.34 C ATOM 643 O TRP A 39 21.756 7.801 3.330 1.00 52.41 O ATOM 644 CB TRP A 39 18.979 6.744 4.874 1.00 51.42 C ATOM 645 CG TRP A 39 19.951 5.708 5.349 1.00 22.43 C ATOM 646 CD1 TRP A 39 20.450 5.570 6.613 1.00 12.12 C ATOM 647 CD2 TRP A 39 20.543 4.665 4.567 1.00 45.34 C ATOM 648 NE1 TRP A 39 21.316 4.505 6.663 1.00 25.04 N ATOM 649 CE2 TRP A 39 21.390 3.933 5.421 1.00 25.31 C ATOM 650 CE3 TRP A 39 20.439 4.278 3.228 1.00 42.11 C ATOM 651 CZ2 TRP A 39 22.128 2.838 4.978 1.00 31.11 C ATOM 652 CZ3 TRP A 39 21.172 3.192 2.790 1.00 70.52 C ATOM 653 CH2 TRP A 39 22.007 2.481 3.663 1.00 52.14 C ATOM 0 H TRP A 39 17.680 8.723 4.168 1.00 31.44 H new ATOM 0 HA TRP A 39 20.275 8.413 5.264 1.00 64.33 H new ATOM 0 HB2 TRP A 39 18.263 6.951 5.669 1.00 51.42 H new ATOM 0 HB3 TRP A 39 18.414 6.343 4.033 1.00 51.42 H new ATOM 0 HD1 TRP A 39 20.200 6.205 7.450 1.00 12.12 H new ATOM 0 HE1 TRP A 39 21.822 4.191 7.491 1.00 25.04 H new ATOM 0 HE3 TRP A 39 19.797 4.818 2.548 1.00 42.11 H new ATOM 0 HZ2 TRP A 39 22.773 2.290 5.649 1.00 31.11 H new ATOM 0 HZ3 TRP A 39 21.100 2.885 1.757 1.00 70.52 H new ATOM 0 HH2 TRP A 39 22.566 1.635 3.290 1.00 52.14 H new ATOM 664 N ILE A 40 19.896 7.626 2.074 1.00 3.43 N ATOM 665 CA ILE A 40 20.625 7.390 0.834 1.00 35.10 C ATOM 666 C ILE A 40 21.373 8.642 0.389 1.00 61.42 C ATOM 667 O ILE A 40 22.480 8.560 -0.145 1.00 54.20 O ATOM 668 CB ILE A 40 19.680 6.941 -0.297 1.00 11.04 C ATOM 669 CG1 ILE A 40 18.947 5.658 0.101 1.00 14.41 C ATOM 670 CG2 ILE A 40 20.459 6.734 -1.587 1.00 21.12 C ATOM 671 CD1 ILE A 40 17.676 5.421 -0.684 1.00 73.21 C ATOM 0 H ILE A 40 18.881 7.633 1.972 1.00 3.43 H new ATOM 0 HA ILE A 40 21.342 6.594 1.036 1.00 35.10 H new ATOM 0 HB ILE A 40 18.940 7.723 -0.464 1.00 11.04 H new ATOM 0 HG12 ILE A 40 19.615 4.809 -0.040 1.00 14.41 H new ATOM 0 HG13 ILE A 40 18.706 5.701 1.163 1.00 14.41 H new ATOM 0 HG21 ILE A 40 19.778 6.417 -2.377 1.00 21.12 H new ATOM 0 HG22 ILE A 40 20.939 7.669 -1.876 1.00 21.12 H new ATOM 0 HG23 ILE A 40 21.219 5.968 -1.434 1.00 21.12 H new ATOM 0 HD11 ILE A 40 17.209 4.495 -0.349 1.00 73.21 H new ATOM 0 HD12 ILE A 40 16.989 6.252 -0.524 1.00 73.21 H new ATOM 0 HD13 ILE A 40 17.913 5.345 -1.745 1.00 73.21 H new ATOM 683 N LYS A 41 20.763 9.800 0.614 1.00 42.44 N ATOM 684 CA LYS A 41 21.372 11.071 0.239 1.00 11.32 C ATOM 685 C LYS A 41 22.664 11.306 1.016 1.00 35.30 C ATOM 686 O LYS A 41 23.644 11.815 0.472 1.00 32.31 O ATOM 687 CB LYS A 41 20.396 12.222 0.493 1.00 53.31 C ATOM 688 CG LYS A 41 19.916 12.904 -0.777 1.00 33.31 C ATOM 689 CD LYS A 41 20.748 14.133 -1.099 1.00 1.53 C ATOM 690 CE LYS A 41 20.037 15.045 -2.088 1.00 22.44 C ATOM 691 NZ LYS A 41 20.085 14.503 -3.474 1.00 33.11 N ATOM 0 H LYS A 41 19.847 9.885 1.054 1.00 42.44 H new ATOM 0 HA LYS A 41 21.610 11.032 -0.824 1.00 11.32 H new ATOM 0 HB2 LYS A 41 19.533 11.842 1.040 1.00 53.31 H new ATOM 0 HB3 LYS A 41 20.878 12.961 1.133 1.00 53.31 H new ATOM 0 HG2 LYS A 41 19.966 12.202 -1.609 1.00 33.31 H new ATOM 0 HG3 LYS A 41 18.870 13.191 -0.664 1.00 33.31 H new ATOM 0 HD2 LYS A 41 20.957 14.683 -0.181 1.00 1.53 H new ATOM 0 HD3 LYS A 41 21.709 13.825 -1.512 1.00 1.53 H new ATOM 0 HE2 LYS A 41 18.998 15.172 -1.783 1.00 22.44 H new ATOM 0 HE3 LYS A 41 20.498 16.033 -2.068 1.00 22.44 H new ATOM 0 HZ1 LYS A 41 19.590 15.152 -4.118 1.00 33.11 H new ATOM 0 HZ2 LYS A 41 21.076 14.406 -3.775 1.00 33.11 H new ATOM 0 HZ3 LYS A 41 19.623 13.572 -3.499 1.00 33.11 H new ATOM 705 N LYS A 42 22.658 10.930 2.291 1.00 45.15 N ATOM 706 CA LYS A 42 23.830 11.096 3.142 1.00 1.43 C ATOM 707 C LYS A 42 24.907 10.074 2.792 1.00 12.24 C ATOM 708 O LYS A 42 26.096 10.314 3.002 1.00 44.12 O ATOM 709 CB LYS A 42 23.439 10.957 4.615 1.00 2.23 C ATOM 710 CG LYS A 42 22.766 12.194 5.185 1.00 32.44 C ATOM 711 CD LYS A 42 23.783 13.175 5.743 1.00 13.32 C ATOM 712 CE LYS A 42 23.129 14.189 6.670 1.00 72.04 C ATOM 713 NZ LYS A 42 24.134 15.070 7.326 1.00 22.32 N ATOM 0 H LYS A 42 21.855 10.508 2.757 1.00 45.15 H new ATOM 0 HA LYS A 42 24.233 12.094 2.972 1.00 1.43 H new ATOM 0 HB2 LYS A 42 22.768 10.105 4.725 1.00 2.23 H new ATOM 0 HB3 LYS A 42 24.332 10.737 5.200 1.00 2.23 H new ATOM 0 HG2 LYS A 42 22.179 12.681 4.407 1.00 32.44 H new ATOM 0 HG3 LYS A 42 22.071 11.901 5.972 1.00 32.44 H new ATOM 0 HD2 LYS A 42 24.556 12.630 6.285 1.00 13.32 H new ATOM 0 HD3 LYS A 42 24.276 13.696 4.922 1.00 13.32 H new ATOM 0 HE2 LYS A 42 22.426 14.799 6.103 1.00 72.04 H new ATOM 0 HE3 LYS A 42 22.553 13.665 7.433 1.00 72.04 H new ATOM 0 HZ1 LYS A 42 23.649 15.746 7.949 1.00 22.32 H new ATOM 0 HZ2 LYS A 42 24.789 14.490 7.888 1.00 22.32 H new ATOM 0 HZ3 LYS A 42 24.667 15.589 6.600 1.00 22.32 H new ATOM 727 N HIS A 43 24.482 8.934 2.257 1.00 62.10 N ATOM 728 CA HIS A 43 25.411 7.876 1.876 1.00 60.22 C ATOM 729 C HIS A 43 26.141 8.233 0.584 1.00 35.52 C ATOM 730 O HIS A 43 27.365 8.361 0.567 1.00 61.41 O ATOM 731 CB HIS A 43 24.666 6.551 1.706 1.00 42.44 C ATOM 732 CG HIS A 43 24.780 5.644 2.891 1.00 20.53 C ATOM 733 ND1 HIS A 43 25.472 4.451 2.863 1.00 42.24 N ATOM 734 CD2 HIS A 43 24.286 5.760 4.146 1.00 21.01 C ATOM 735 CE1 HIS A 43 25.398 3.873 4.048 1.00 75.21 C ATOM 736 NE2 HIS A 43 24.684 4.647 4.845 1.00 34.12 N ATOM 0 H HIS A 43 23.501 8.719 2.078 1.00 62.10 H new ATOM 0 HA HIS A 43 26.149 7.770 2.672 1.00 60.22 H new ATOM 0 HB2 HIS A 43 23.613 6.758 1.517 1.00 42.44 H new ATOM 0 HB3 HIS A 43 25.053 6.036 0.826 1.00 42.44 H new ATOM 0 HD2 HIS A 43 23.690 6.576 4.527 1.00 21.01 H new ATOM 0 HE1 HIS A 43 25.845 2.928 4.319 1.00 75.21 H new ATOM 0 HE2 HIS A 43 24.464 4.450 5.821 1.00 34.12 H new ATOM 744 N ILE A 44 25.381 8.391 -0.494 1.00 72.34 N ATOM 745 CA ILE A 44 25.955 8.733 -1.790 1.00 24.35 C ATOM 746 C ILE A 44 26.839 9.971 -1.689 1.00 41.30 C ATOM 747 O ILE A 44 26.581 10.868 -0.886 1.00 54.12 O ATOM 748 CB ILE A 44 24.860 8.981 -2.843 1.00 42.34 C ATOM 749 CG1 ILE A 44 24.058 10.235 -2.491 1.00 12.44 C ATOM 750 CG2 ILE A 44 23.943 7.772 -2.950 1.00 65.11 C ATOM 751 CD1 ILE A 44 22.971 10.559 -3.492 1.00 45.32 C ATOM 0 H ILE A 44 24.366 8.288 -0.496 1.00 72.34 H new ATOM 0 HA ILE A 44 26.560 7.882 -2.102 1.00 24.35 H new ATOM 0 HB ILE A 44 25.337 9.137 -3.811 1.00 42.34 H new ATOM 0 HG12 ILE A 44 23.607 10.104 -1.507 1.00 12.44 H new ATOM 0 HG13 ILE A 44 24.739 11.083 -2.419 1.00 12.44 H new ATOM 0 HG21 ILE A 44 23.174 7.964 -3.699 1.00 65.11 H new ATOM 0 HG22 ILE A 44 24.525 6.898 -3.243 1.00 65.11 H new ATOM 0 HG23 ILE A 44 23.471 7.587 -1.985 1.00 65.11 H new ATOM 0 HD11 ILE A 44 22.444 11.460 -3.178 1.00 45.32 H new ATOM 0 HD12 ILE A 44 23.417 10.723 -4.473 1.00 45.32 H new ATOM 0 HD13 ILE A 44 22.268 9.728 -3.547 1.00 45.32 H new