USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 180 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 7 GLN : amide:sc= -0.031 X(o=-0.031,f=0.052) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -124:sc= -0.0574 (180deg=-0.646) USER MOD Single : A 12 LYS NZ :NH3+ -108:sc= -0.0226 (180deg=-0.32) USER MOD Single : A 17 SER OG : rot -80:sc= -4.47! USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 45 N CYS A 3 -8.206 -2.811 0.436 1.00 0.00 N ATOM 46 CA CYS A 3 -7.189 -3.556 -0.361 1.00 0.00 C ATOM 47 C CYS A 3 -7.038 -4.980 0.162 1.00 0.00 C ATOM 48 O CYS A 3 -7.914 -5.518 0.808 1.00 0.00 O ATOM 49 CB CYS A 3 -5.886 -2.786 -0.168 1.00 0.00 C ATOM 50 SG CYS A 3 -4.913 -2.871 -1.690 1.00 0.00 S ATOM 0 HA CYS A 3 -7.473 -3.629 -1.411 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.098 -1.747 0.085 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.321 -3.207 0.663 1.00 0.00 H new ATOM 55 N ARG A 4 -5.926 -5.595 -0.121 1.00 0.00 N ATOM 56 CA ARG A 4 -5.707 -6.993 0.351 1.00 0.00 C ATOM 57 C ARG A 4 -4.218 -7.267 0.597 1.00 0.00 C ATOM 58 O ARG A 4 -3.861 -8.030 1.473 1.00 0.00 O ATOM 59 CB ARG A 4 -6.239 -7.877 -0.779 1.00 0.00 C ATOM 60 CG ARG A 4 -5.687 -9.297 -0.633 1.00 0.00 C ATOM 61 CD ARG A 4 -4.650 -9.553 -1.729 1.00 0.00 C ATOM 62 NE ARG A 4 -5.236 -10.638 -2.564 1.00 0.00 N ATOM 63 CZ ARG A 4 -4.537 -11.708 -2.828 1.00 0.00 C ATOM 64 NH1 ARG A 4 -3.469 -11.622 -3.573 1.00 0.00 N ATOM 65 NH2 ARG A 4 -4.906 -12.863 -2.347 1.00 0.00 N ATOM 0 H ARG A 4 -5.158 -5.192 -0.658 1.00 0.00 H new ATOM 0 HA ARG A 4 -6.211 -7.184 1.298 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -7.329 -7.897 -0.755 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -5.949 -7.462 -1.744 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -5.233 -9.423 0.350 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -6.497 -10.023 -0.706 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -4.468 -8.655 -2.319 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -3.692 -9.854 -1.304 1.00 0.00 H new ATOM 0 HE ARG A 4 -6.184 -10.545 -2.930 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -3.181 -10.719 -3.949 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -2.923 -12.458 -3.779 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -5.741 -12.930 -1.765 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -4.360 -13.699 -2.553 1.00 0.00 H new ATOM 79 N ARG A 5 -3.344 -6.669 -0.165 1.00 0.00 N ATOM 80 CA ARG A 5 -1.888 -6.931 0.045 1.00 0.00 C ATOM 81 C ARG A 5 -1.030 -5.746 -0.404 1.00 0.00 C ATOM 82 O ARG A 5 -0.636 -5.652 -1.550 1.00 0.00 O ATOM 83 CB ARG A 5 -1.583 -8.163 -0.807 1.00 0.00 C ATOM 84 CG ARG A 5 -0.152 -8.631 -0.535 1.00 0.00 C ATOM 85 CD ARG A 5 0.685 -8.484 -1.806 1.00 0.00 C ATOM 86 NE ARG A 5 0.980 -9.878 -2.237 1.00 0.00 N ATOM 87 CZ ARG A 5 1.640 -10.095 -3.341 1.00 0.00 C ATOM 88 NH1 ARG A 5 1.408 -9.360 -4.395 1.00 0.00 N ATOM 89 NH2 ARG A 5 2.532 -11.046 -3.393 1.00 0.00 N ATOM 0 H ARG A 5 -3.569 -6.017 -0.916 1.00 0.00 H new ATOM 0 HA ARG A 5 -1.660 -7.084 1.100 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -2.288 -8.962 -0.576 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -1.705 -7.926 -1.864 1.00 0.00 H new ATOM 0 HG2 ARG A 5 0.287 -8.043 0.272 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -0.155 -9.671 -0.207 1.00 0.00 H new ATOM 0 HD2 ARG A 5 0.140 -7.940 -2.577 1.00 0.00 H new ATOM 0 HD3 ARG A 5 1.603 -7.928 -1.612 1.00 0.00 H new ATOM 0 HE ARG A 5 0.666 -10.664 -1.668 1.00 0.00 H new ATOM 0 HH11 ARG A 5 0.711 -8.616 -4.355 1.00 0.00 H new ATOM 0 HH12 ARG A 5 1.924 -9.529 -5.258 1.00 0.00 H new ATOM 0 HH21 ARG A 5 2.714 -11.620 -2.570 1.00 0.00 H new ATOM 0 HH22 ARG A 5 3.048 -11.215 -4.257 1.00 0.00 H new ATOM 103 N TRP A 6 -0.721 -4.850 0.494 1.00 0.00 N ATOM 104 CA TRP A 6 0.125 -3.688 0.128 1.00 0.00 C ATOM 105 C TRP A 6 1.545 -4.161 -0.198 1.00 0.00 C ATOM 106 O TRP A 6 2.330 -4.450 0.684 1.00 0.00 O ATOM 107 CB TRP A 6 0.113 -2.810 1.370 1.00 0.00 C ATOM 108 CG TRP A 6 -1.263 -2.304 1.560 1.00 0.00 C ATOM 109 CD1 TRP A 6 -2.254 -2.965 2.176 1.00 0.00 C ATOM 110 CD2 TRP A 6 -1.814 -1.047 1.117 1.00 0.00 C ATOM 111 NE1 TRP A 6 -3.395 -2.186 2.141 1.00 0.00 N ATOM 112 CE2 TRP A 6 -3.169 -0.983 1.498 1.00 0.00 C ATOM 113 CE3 TRP A 6 -1.259 0.034 0.428 1.00 0.00 C ATOM 114 CZ2 TRP A 6 -3.958 0.128 1.200 1.00 0.00 C ATOM 115 CZ3 TRP A 6 -2.043 1.159 0.123 1.00 0.00 C ATOM 116 CH2 TRP A 6 -3.393 1.207 0.509 1.00 0.00 C ATOM 0 H TRP A 6 -1.021 -4.877 1.468 1.00 0.00 H new ATOM 0 HA TRP A 6 -0.236 -3.155 -0.752 1.00 0.00 H new ATOM 0 HB2 TRP A 6 0.433 -3.380 2.242 1.00 0.00 H new ATOM 0 HB3 TRP A 6 0.811 -1.981 1.257 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -2.174 -3.944 2.625 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -4.292 -2.464 2.540 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -0.222 0.005 0.128 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -4.995 0.156 1.499 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -1.606 1.990 -0.410 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -3.993 2.073 0.274 1.00 0.00 H new ATOM 127 N GLN A 7 1.880 -4.248 -1.455 1.00 0.00 N ATOM 128 CA GLN A 7 3.247 -4.710 -1.833 1.00 0.00 C ATOM 129 C GLN A 7 4.213 -3.522 -1.894 1.00 0.00 C ATOM 130 O GLN A 7 4.134 -2.689 -2.775 1.00 0.00 O ATOM 131 CB GLN A 7 3.080 -5.347 -3.215 1.00 0.00 C ATOM 132 CG GLN A 7 4.444 -5.463 -3.898 1.00 0.00 C ATOM 133 CD GLN A 7 5.354 -6.374 -3.073 1.00 0.00 C ATOM 134 OE1 GLN A 7 6.423 -5.970 -2.658 1.00 0.00 O ATOM 135 NE2 GLN A 7 4.973 -7.595 -2.814 1.00 0.00 N ATOM 0 H GLN A 7 1.267 -4.019 -2.238 1.00 0.00 H new ATOM 0 HA GLN A 7 3.662 -5.412 -1.110 1.00 0.00 H new ATOM 0 HB2 GLN A 7 2.626 -6.333 -3.119 1.00 0.00 H new ATOM 0 HB3 GLN A 7 2.407 -4.744 -3.825 1.00 0.00 H new ATOM 0 HG2 GLN A 7 4.325 -5.865 -4.904 1.00 0.00 H new ATOM 0 HG3 GLN A 7 4.896 -4.476 -4.000 1.00 0.00 H new ATOM 0 HE21 GLN A 7 4.076 -7.934 -3.162 1.00 0.00 H new ATOM 0 HE22 GLN A 7 5.572 -8.210 -2.263 1.00 0.00 H new ATOM 144 N TRP A 8 5.125 -3.437 -0.962 1.00 0.00 N ATOM 145 CA TRP A 8 6.093 -2.305 -0.964 1.00 0.00 C ATOM 146 C TRP A 8 6.675 -2.107 -2.363 1.00 0.00 C ATOM 147 O TRP A 8 7.478 -2.890 -2.829 1.00 0.00 O ATOM 148 CB TRP A 8 7.178 -2.715 0.021 1.00 0.00 C ATOM 149 CG TRP A 8 6.733 -2.339 1.392 1.00 0.00 C ATOM 150 CD1 TRP A 8 6.283 -3.204 2.312 1.00 0.00 C ATOM 151 CD2 TRP A 8 6.668 -1.023 2.002 1.00 0.00 C ATOM 152 NE1 TRP A 8 5.954 -2.509 3.460 1.00 0.00 N ATOM 153 CE2 TRP A 8 6.175 -1.158 3.318 1.00 0.00 C ATOM 154 CE3 TRP A 8 6.991 0.256 1.545 1.00 0.00 C ATOM 155 CZ2 TRP A 8 6.008 -0.053 4.154 1.00 0.00 C ATOM 156 CZ3 TRP A 8 6.826 1.376 2.377 1.00 0.00 C ATOM 157 CH2 TRP A 8 6.336 1.220 3.682 1.00 0.00 C ATOM 0 H TRP A 8 5.240 -4.104 -0.199 1.00 0.00 H new ATOM 0 HA TRP A 8 5.627 -1.360 -0.684 1.00 0.00 H new ATOM 0 HB2 TRP A 8 7.359 -3.788 -0.038 1.00 0.00 H new ATOM 0 HB3 TRP A 8 8.118 -2.220 -0.222 1.00 0.00 H new ATOM 0 HD1 TRP A 8 6.192 -4.272 2.178 1.00 0.00 H new ATOM 0 HE1 TRP A 8 5.592 -2.944 4.309 1.00 0.00 H new ATOM 0 HE3 TRP A 8 7.371 0.386 0.543 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 5.629 -0.181 5.157 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 7.077 2.360 2.011 1.00 0.00 H new ATOM 0 HH2 TRP A 8 6.213 2.082 4.320 1.00 0.00 H new ATOM 168 N ARG A 9 6.279 -1.063 -3.035 1.00 0.00 N ATOM 169 CA ARG A 9 6.811 -0.815 -4.402 1.00 0.00 C ATOM 170 C ARG A 9 8.203 -0.189 -4.310 1.00 0.00 C ATOM 171 O ARG A 9 8.715 0.052 -3.235 1.00 0.00 O ATOM 172 CB ARG A 9 5.827 0.164 -5.038 1.00 0.00 C ATOM 173 CG ARG A 9 4.512 -0.557 -5.340 1.00 0.00 C ATOM 174 CD ARG A 9 3.873 0.047 -6.592 1.00 0.00 C ATOM 175 NE ARG A 9 4.026 -0.997 -7.643 1.00 0.00 N ATOM 176 CZ ARG A 9 4.032 -0.658 -8.903 1.00 0.00 C ATOM 177 NH1 ARG A 9 5.148 -0.302 -9.478 1.00 0.00 N ATOM 178 NH2 ARG A 9 2.921 -0.676 -9.589 1.00 0.00 N ATOM 0 H ARG A 9 5.610 -0.371 -2.696 1.00 0.00 H new ATOM 0 HA ARG A 9 6.906 -1.731 -4.985 1.00 0.00 H new ATOM 0 HB2 ARG A 9 5.648 1.004 -4.366 1.00 0.00 H new ATOM 0 HB3 ARG A 9 6.248 0.574 -5.956 1.00 0.00 H new ATOM 0 HG2 ARG A 9 4.695 -1.621 -5.490 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.833 -0.466 -4.492 1.00 0.00 H new ATOM 0 HD2 ARG A 9 2.823 0.287 -6.423 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.369 0.974 -6.881 1.00 0.00 H new ATOM 0 HE ARG A 9 4.126 -1.977 -7.378 1.00 0.00 H new ATOM 0 HH11 ARG A 9 6.016 -0.289 -8.942 1.00 0.00 H new ATOM 0 HH12 ARG A 9 5.152 -0.037 -10.463 1.00 0.00 H new ATOM 0 HH21 ARG A 9 2.049 -0.955 -9.140 1.00 0.00 H new ATOM 0 HH22 ARG A 9 2.925 -0.411 -10.574 1.00 0.00 H new ATOM 192 N MET A 10 8.818 0.077 -5.426 1.00 0.00 N ATOM 193 CA MET A 10 10.175 0.688 -5.392 1.00 0.00 C ATOM 194 C MET A 10 10.055 2.205 -5.255 1.00 0.00 C ATOM 195 O MET A 10 9.069 2.799 -5.641 1.00 0.00 O ATOM 196 CB MET A 10 10.831 0.328 -6.728 1.00 0.00 C ATOM 197 CG MET A 10 10.385 -1.066 -7.182 1.00 0.00 C ATOM 198 SD MET A 10 9.191 -0.908 -8.533 1.00 0.00 S ATOM 199 CE MET A 10 10.390 -0.695 -9.872 1.00 0.00 C ATOM 0 H MET A 10 8.442 -0.101 -6.357 1.00 0.00 H new ATOM 0 HA MET A 10 10.763 0.325 -4.549 1.00 0.00 H new ATOM 0 HB2 MET A 10 10.563 1.067 -7.483 1.00 0.00 H new ATOM 0 HB3 MET A 10 11.916 0.355 -6.627 1.00 0.00 H new ATOM 0 HG2 MET A 10 11.247 -1.646 -7.511 1.00 0.00 H new ATOM 0 HG3 MET A 10 9.937 -1.606 -6.348 1.00 0.00 H new ATOM 0 HE1 MET A 10 9.862 -0.577 -10.818 1.00 0.00 H new ATOM 0 HE2 MET A 10 10.995 0.191 -9.681 1.00 0.00 H new ATOM 0 HE3 MET A 10 11.037 -1.571 -9.924 1.00 0.00 H new ATOM 209 N LYS A 11 11.051 2.834 -4.703 1.00 0.00 N ATOM 210 CA LYS A 11 10.995 4.314 -4.534 1.00 0.00 C ATOM 211 C LYS A 11 12.387 4.877 -4.267 1.00 0.00 C ATOM 212 O LYS A 11 13.388 4.308 -4.652 1.00 0.00 O ATOM 213 CB LYS A 11 10.090 4.535 -3.321 1.00 0.00 C ATOM 214 CG LYS A 11 9.191 5.749 -3.570 1.00 0.00 C ATOM 215 CD LYS A 11 8.122 5.390 -4.604 1.00 0.00 C ATOM 216 CE LYS A 11 6.866 6.227 -4.354 1.00 0.00 C ATOM 217 NZ LYS A 11 5.740 5.387 -4.847 1.00 0.00 N ATOM 0 H LYS A 11 11.903 2.389 -4.361 1.00 0.00 H new ATOM 0 HA LYS A 11 10.620 4.815 -5.427 1.00 0.00 H new ATOM 0 HB2 LYS A 11 9.481 3.649 -3.142 1.00 0.00 H new ATOM 0 HB3 LYS A 11 10.694 4.693 -2.427 1.00 0.00 H new ATOM 0 HG2 LYS A 11 8.720 6.063 -2.639 1.00 0.00 H new ATOM 0 HG3 LYS A 11 9.787 6.590 -3.925 1.00 0.00 H new ATOM 0 HD2 LYS A 11 8.499 5.573 -5.610 1.00 0.00 H new ATOM 0 HD3 LYS A 11 7.883 4.328 -4.541 1.00 0.00 H new ATOM 0 HE2 LYS A 11 6.751 6.460 -3.295 1.00 0.00 H new ATOM 0 HE3 LYS A 11 6.912 7.177 -4.886 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 5.197 5.917 -5.559 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 6.117 4.518 -5.276 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 5.118 5.139 -4.051 1.00 0.00 H new ATOM 231 N LYS A 12 12.439 5.999 -3.612 1.00 0.00 N ATOM 232 CA LYS A 12 13.747 6.643 -3.289 1.00 0.00 C ATOM 233 C LYS A 12 14.648 5.677 -2.520 1.00 0.00 C ATOM 234 O LYS A 12 14.701 4.497 -2.799 1.00 0.00 O ATOM 235 CB LYS A 12 13.374 7.841 -2.414 1.00 0.00 C ATOM 236 CG LYS A 12 12.298 8.671 -3.117 1.00 0.00 C ATOM 237 CD LYS A 12 11.059 8.762 -2.226 1.00 0.00 C ATOM 238 CE LYS A 12 11.098 10.068 -1.428 1.00 0.00 C ATOM 239 NZ LYS A 12 10.706 11.124 -2.402 1.00 0.00 N ATOM 0 H LYS A 12 11.620 6.508 -3.280 1.00 0.00 H new ATOM 0 HA LYS A 12 14.299 6.934 -4.183 1.00 0.00 H new ATOM 0 HB2 LYS A 12 13.009 7.498 -1.446 1.00 0.00 H new ATOM 0 HB3 LYS A 12 14.255 8.454 -2.224 1.00 0.00 H new ATOM 0 HG2 LYS A 12 12.678 9.670 -3.333 1.00 0.00 H new ATOM 0 HG3 LYS A 12 12.039 8.215 -4.073 1.00 0.00 H new ATOM 0 HD2 LYS A 12 10.156 8.723 -2.835 1.00 0.00 H new ATOM 0 HD3 LYS A 12 11.023 7.910 -1.547 1.00 0.00 H new ATOM 0 HE2 LYS A 12 10.410 10.035 -0.583 1.00 0.00 H new ATOM 0 HE3 LYS A 12 12.093 10.254 -1.023 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 11.539 11.697 -2.647 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 10.326 10.679 -3.262 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 9.979 11.735 -1.978 1.00 0.00 H new ATOM 289 N PRO A 16 10.960 1.724 0.783 1.00 0.00 N ATOM 290 CA PRO A 16 10.046 1.288 -0.301 1.00 0.00 C ATOM 291 C PRO A 16 8.716 2.046 -0.231 1.00 0.00 C ATOM 292 O PRO A 16 8.526 2.914 0.597 1.00 0.00 O ATOM 293 CB PRO A 16 9.847 -0.202 -0.018 1.00 0.00 C ATOM 294 CG PRO A 16 10.121 -0.374 1.445 1.00 0.00 C ATOM 295 CD PRO A 16 11.016 0.758 1.885 1.00 0.00 C ATOM 0 HA PRO A 16 10.442 1.480 -1.298 1.00 0.00 H new ATOM 0 HB2 PRO A 16 8.833 -0.516 -0.267 1.00 0.00 H new ATOM 0 HB3 PRO A 16 10.525 -0.809 -0.618 1.00 0.00 H new ATOM 0 HG2 PRO A 16 9.190 -0.366 2.011 1.00 0.00 H new ATOM 0 HG3 PRO A 16 10.600 -1.335 1.633 1.00 0.00 H new ATOM 0 HD2 PRO A 16 10.666 1.200 2.818 1.00 0.00 H new ATOM 0 HD3 PRO A 16 12.035 0.413 2.058 1.00 0.00 H new ATOM 303 N SER A 17 7.791 1.714 -1.096 1.00 0.00 N ATOM 304 CA SER A 17 6.466 2.402 -1.081 1.00 0.00 C ATOM 305 C SER A 17 5.337 1.368 -1.183 1.00 0.00 C ATOM 306 O SER A 17 4.989 0.920 -2.258 1.00 0.00 O ATOM 307 CB SER A 17 6.478 3.307 -2.310 1.00 0.00 C ATOM 308 OG SER A 17 7.481 4.302 -2.151 1.00 0.00 O ATOM 0 H SER A 17 7.897 0.996 -1.812 1.00 0.00 H new ATOM 0 HA SER A 17 6.300 2.966 -0.163 1.00 0.00 H new ATOM 0 HB2 SER A 17 6.672 2.719 -3.207 1.00 0.00 H new ATOM 0 HB3 SER A 17 5.502 3.775 -2.441 1.00 0.00 H new ATOM 0 HG SER A 17 7.142 5.019 -1.575 1.00 0.00 H new ATOM 314 N ILE A 18 4.767 0.982 -0.072 1.00 0.00 N ATOM 315 CA ILE A 18 3.664 -0.026 -0.107 1.00 0.00 C ATOM 316 C ILE A 18 2.363 0.622 -0.597 1.00 0.00 C ATOM 317 O ILE A 18 1.827 1.518 0.023 1.00 0.00 O ATOM 318 CB ILE A 18 3.553 -0.544 1.343 1.00 0.00 C ATOM 319 CG1 ILE A 18 3.342 -2.058 1.325 1.00 0.00 C ATOM 320 CG2 ILE A 18 2.384 0.112 2.083 1.00 0.00 C ATOM 321 CD1 ILE A 18 3.384 -2.599 2.755 1.00 0.00 C ATOM 0 H ILE A 18 5.016 1.320 0.858 1.00 0.00 H new ATOM 0 HA ILE A 18 3.860 -0.845 -0.799 1.00 0.00 H new ATOM 0 HB ILE A 18 4.477 -0.292 1.864 1.00 0.00 H new ATOM 0 HG12 ILE A 18 2.384 -2.296 0.863 1.00 0.00 H new ATOM 0 HG13 ILE A 18 4.114 -2.536 0.722 1.00 0.00 H new ATOM 0 HG21 ILE A 18 2.334 -0.275 3.101 1.00 0.00 H new ATOM 0 HG22 ILE A 18 2.532 1.192 2.112 1.00 0.00 H new ATOM 0 HG23 ILE A 18 1.452 -0.113 1.564 1.00 0.00 H new ATOM 0 HD11 ILE A 18 3.233 -3.678 2.740 1.00 0.00 H new ATOM 0 HD12 ILE A 18 4.353 -2.374 3.201 1.00 0.00 H new ATOM 0 HD13 ILE A 18 2.596 -2.131 3.344 1.00 0.00 H new ATOM 333 N THR A 19 1.859 0.170 -1.711 1.00 0.00 N ATOM 334 CA THR A 19 0.595 0.748 -2.250 1.00 0.00 C ATOM 335 C THR A 19 -0.499 -0.320 -2.253 1.00 0.00 C ATOM 336 O THR A 19 -0.263 -1.461 -1.915 1.00 0.00 O ATOM 337 CB THR A 19 0.934 1.177 -3.679 1.00 0.00 C ATOM 338 OG1 THR A 19 2.080 2.016 -3.661 1.00 0.00 O ATOM 339 CG2 THR A 19 -0.249 1.939 -4.280 1.00 0.00 C ATOM 0 H THR A 19 2.268 -0.576 -2.273 1.00 0.00 H new ATOM 0 HA THR A 19 0.228 1.584 -1.654 1.00 0.00 H new ATOM 0 HB THR A 19 1.139 0.294 -4.284 1.00 0.00 H new ATOM 0 HG1 THR A 19 2.299 2.290 -4.576 1.00 0.00 H new ATOM 0 HG21 THR A 19 -0.006 2.244 -5.298 1.00 0.00 H new ATOM 0 HG22 THR A 19 -1.128 1.294 -4.294 1.00 0.00 H new ATOM 0 HG23 THR A 19 -0.457 2.822 -3.676 1.00 0.00 H new ATOM 347 N CYS A 20 -1.694 0.036 -2.630 1.00 0.00 N ATOM 348 CA CYS A 20 -2.796 -0.968 -2.648 1.00 0.00 C ATOM 349 C CYS A 20 -2.700 -1.836 -3.905 1.00 0.00 C ATOM 350 O CYS A 20 -2.703 -1.338 -5.013 1.00 0.00 O ATOM 351 CB CYS A 20 -4.082 -0.141 -2.665 1.00 0.00 C ATOM 352 SG CYS A 20 -5.505 -1.254 -2.743 1.00 0.00 S ATOM 0 H CYS A 20 -1.956 0.976 -2.926 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.755 -1.643 -1.793 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -4.140 0.481 -1.772 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.084 0.532 -3.522 1.00 0.00 H new ATOM 357 N VAL A 21 -2.614 -3.131 -3.745 1.00 0.00 N ATOM 358 CA VAL A 21 -2.518 -4.016 -4.944 1.00 0.00 C ATOM 359 C VAL A 21 -3.798 -4.830 -5.092 1.00 0.00 C ATOM 360 O VAL A 21 -3.818 -5.898 -5.670 1.00 0.00 O ATOM 361 CB VAL A 21 -1.302 -4.929 -4.700 1.00 0.00 C ATOM 362 CG1 VAL A 21 -0.203 -4.156 -3.970 1.00 0.00 C ATOM 363 CG2 VAL A 21 -1.702 -6.131 -3.841 1.00 0.00 C ATOM 0 H VAL A 21 -2.606 -3.611 -2.845 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.396 -3.446 -5.865 1.00 0.00 H new ATOM 0 HB VAL A 21 -0.937 -5.273 -5.668 1.00 0.00 H new ATOM 0 HG11 VAL A 21 0.652 -4.811 -3.802 1.00 0.00 H new ATOM 0 HG12 VAL A 21 0.106 -3.304 -4.575 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -0.582 -3.802 -3.011 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.832 -6.767 -3.677 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -2.082 -5.782 -2.881 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.477 -6.702 -4.352 1.00 0.00 H new ATOM 373 N ARG A 22 -4.863 -4.313 -4.574 1.00 0.00 N ATOM 374 CA ARG A 22 -6.170 -5.021 -4.667 1.00 0.00 C ATOM 375 C ARG A 22 -7.317 -4.049 -4.381 1.00 0.00 C ATOM 376 O ARG A 22 -7.248 -3.248 -3.472 1.00 0.00 O ATOM 377 CB ARG A 22 -6.109 -6.109 -3.598 1.00 0.00 C ATOM 378 CG ARG A 22 -7.254 -7.101 -3.813 1.00 0.00 C ATOM 379 CD ARG A 22 -6.687 -8.440 -4.290 1.00 0.00 C ATOM 380 NE ARG A 22 -6.526 -8.287 -5.762 1.00 0.00 N ATOM 381 CZ ARG A 22 -7.578 -8.267 -6.534 1.00 0.00 C ATOM 382 NH1 ARG A 22 -8.407 -9.275 -6.534 1.00 0.00 N ATOM 383 NH2 ARG A 22 -7.800 -7.239 -7.307 1.00 0.00 N ATOM 0 H ARG A 22 -4.892 -3.420 -4.083 1.00 0.00 H new ATOM 0 HA ARG A 22 -6.346 -5.437 -5.659 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -5.151 -6.627 -3.646 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -6.181 -5.663 -2.606 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -7.809 -7.239 -2.885 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -7.956 -6.708 -4.549 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -5.734 -8.659 -3.809 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -7.361 -9.262 -4.050 1.00 0.00 H new ATOM 0 HE ARG A 22 -5.594 -8.198 -6.167 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -8.233 -10.079 -5.931 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -9.229 -9.259 -7.137 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -7.151 -6.452 -7.308 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -8.622 -7.223 -7.911 1.00 0.00 H new ATOM 397 N ARG A 23 -8.371 -4.114 -5.143 1.00 0.00 N ATOM 398 CA ARG A 23 -9.513 -3.197 -4.902 1.00 0.00 C ATOM 399 C ARG A 23 -10.684 -3.967 -4.290 1.00 0.00 C ATOM 400 O ARG A 23 -11.794 -3.927 -4.783 1.00 0.00 O ATOM 401 CB ARG A 23 -9.877 -2.668 -6.286 1.00 0.00 C ATOM 402 CG ARG A 23 -8.662 -1.972 -6.900 1.00 0.00 C ATOM 403 CD ARG A 23 -9.086 -1.225 -8.167 1.00 0.00 C ATOM 404 NE ARG A 23 -8.841 0.212 -7.865 1.00 0.00 N ATOM 405 CZ ARG A 23 -9.385 1.136 -8.609 1.00 0.00 C ATOM 406 NH1 ARG A 23 -9.559 0.929 -9.886 1.00 0.00 N ATOM 407 NH2 ARG A 23 -9.755 2.268 -8.075 1.00 0.00 N ATOM 0 H ARG A 23 -8.490 -4.763 -5.921 1.00 0.00 H new ATOM 0 HA ARG A 23 -9.269 -2.393 -4.207 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -10.202 -3.488 -6.927 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -10.711 -1.970 -6.213 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -8.228 -1.275 -6.183 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -7.892 -2.705 -7.138 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -8.507 -1.551 -9.031 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -10.135 -1.406 -8.400 1.00 0.00 H new ATOM 0 HE ARG A 23 -8.248 0.474 -7.077 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -9.270 0.044 -10.303 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -9.984 1.652 -10.467 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -9.619 2.430 -7.077 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -10.180 2.991 -8.656 1.00 0.00 H new ATOM 421 N ALA A 24 -10.441 -4.668 -3.218 1.00 0.00 N ATOM 422 CA ALA A 24 -11.537 -5.444 -2.568 1.00 0.00 C ATOM 423 C ALA A 24 -12.351 -4.537 -1.643 1.00 0.00 C ATOM 424 O ALA A 24 -12.051 -4.399 -0.473 1.00 0.00 O ATOM 425 CB ALA A 24 -10.825 -6.533 -1.764 1.00 0.00 C ATOM 0 H ALA A 24 -9.531 -4.738 -2.763 1.00 0.00 H new ATOM 0 HA ALA A 24 -12.235 -5.863 -3.293 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -11.564 -7.150 -1.253 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -10.235 -7.155 -2.437 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -10.167 -6.071 -1.028 1.00 0.00 H new