USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=2 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 X(o=0,f=-0.16) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot -150:sc= -4.9! USER MOD Single : A 19 THR OG1 : rot -140:sc= -1.18 USER MOD ----------------------------------------------------------------- ATOM 45 N CYS A 3 -8.082 -2.554 0.364 1.00 0.00 N ATOM 46 CA CYS A 3 -7.121 -3.330 -0.471 1.00 0.00 C ATOM 47 C CYS A 3 -6.989 -4.756 0.051 1.00 0.00 C ATOM 48 O CYS A 3 -7.855 -5.267 0.733 1.00 0.00 O ATOM 49 CB CYS A 3 -5.790 -2.597 -0.338 1.00 0.00 C ATOM 50 SG CYS A 3 -4.893 -2.706 -1.903 1.00 0.00 S ATOM 0 HA CYS A 3 -7.451 -3.399 -1.508 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.961 -1.553 -0.075 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.198 -3.036 0.465 1.00 0.00 H new ATOM 55 N ARG A 4 -5.908 -5.403 -0.273 1.00 0.00 N ATOM 56 CA ARG A 4 -5.712 -6.804 0.197 1.00 0.00 C ATOM 57 C ARG A 4 -4.223 -7.155 0.311 1.00 0.00 C ATOM 58 O ARG A 4 -3.832 -7.946 1.146 1.00 0.00 O ATOM 59 CB ARG A 4 -6.391 -7.670 -0.868 1.00 0.00 C ATOM 60 CG ARG A 4 -5.911 -9.119 -0.739 1.00 0.00 C ATOM 61 CD ARG A 4 -4.617 -9.298 -1.536 1.00 0.00 C ATOM 62 NE ARG A 4 -4.650 -10.708 -2.011 1.00 0.00 N ATOM 63 CZ ARG A 4 -4.735 -10.965 -3.288 1.00 0.00 C ATOM 64 NH1 ARG A 4 -3.744 -10.659 -4.082 1.00 0.00 N ATOM 65 NH2 ARG A 4 -5.808 -11.526 -3.772 1.00 0.00 N ATOM 0 H ARG A 4 -5.151 -5.025 -0.842 1.00 0.00 H new ATOM 0 HA ARG A 4 -6.132 -6.958 1.191 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -7.474 -7.624 -0.752 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -6.161 -7.288 -1.862 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -5.743 -9.366 0.309 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -6.676 -9.802 -1.109 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -4.569 -8.601 -2.372 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -3.741 -9.111 -0.914 1.00 0.00 H new ATOM 0 HE ARG A 4 -4.606 -11.474 -1.339 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -2.905 -10.220 -3.704 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -3.809 -10.859 -5.080 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -6.582 -11.765 -3.153 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -5.873 -11.726 -4.770 1.00 0.00 H new ATOM 79 N ARG A 5 -3.386 -6.591 -0.520 1.00 0.00 N ATOM 80 CA ARG A 5 -1.933 -6.930 -0.435 1.00 0.00 C ATOM 81 C ARG A 5 -1.052 -5.733 -0.800 1.00 0.00 C ATOM 82 O ARG A 5 -0.604 -5.600 -1.922 1.00 0.00 O ATOM 83 CB ARG A 5 -1.733 -8.061 -1.446 1.00 0.00 C ATOM 84 CG ARG A 5 -1.441 -9.365 -0.702 1.00 0.00 C ATOM 85 CD ARG A 5 0.074 -9.560 -0.589 1.00 0.00 C ATOM 86 NE ARG A 5 0.242 -10.907 0.024 1.00 0.00 N ATOM 87 CZ ARG A 5 1.190 -11.111 0.899 1.00 0.00 C ATOM 88 NH1 ARG A 5 1.361 -10.273 1.884 1.00 0.00 N ATOM 89 NH2 ARG A 5 1.966 -12.154 0.787 1.00 0.00 N ATOM 0 H ARG A 5 -3.640 -5.919 -1.245 1.00 0.00 H new ATOM 0 HA ARG A 5 -1.651 -7.216 0.578 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -2.625 -8.174 -2.063 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -0.909 -7.821 -2.118 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -1.890 -9.338 0.291 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -1.888 -10.206 -1.231 1.00 0.00 H new ATOM 0 HD2 ARG A 5 0.553 -9.508 -1.567 1.00 0.00 H new ATOM 0 HD3 ARG A 5 0.527 -8.785 0.029 1.00 0.00 H new ATOM 0 HE ARG A 5 -0.383 -11.669 -0.239 1.00 0.00 H new ATOM 0 HH11 ARG A 5 0.754 -9.458 1.971 1.00 0.00 H new ATOM 0 HH12 ARG A 5 2.102 -10.433 2.567 1.00 0.00 H new ATOM 0 HH21 ARG A 5 1.832 -12.809 0.017 1.00 0.00 H new ATOM 0 HH22 ARG A 5 2.707 -12.314 1.470 1.00 0.00 H new ATOM 103 N TRP A 6 -0.783 -4.869 0.140 1.00 0.00 N ATOM 104 CA TRP A 6 0.084 -3.699 -0.154 1.00 0.00 C ATOM 105 C TRP A 6 1.506 -4.174 -0.469 1.00 0.00 C ATOM 106 O TRP A 6 2.273 -4.492 0.419 1.00 0.00 O ATOM 107 CB TRP A 6 0.055 -2.875 1.127 1.00 0.00 C ATOM 108 CG TRP A 6 -1.310 -2.332 1.292 1.00 0.00 C ATOM 109 CD1 TRP A 6 -2.325 -2.966 1.897 1.00 0.00 C ATOM 110 CD2 TRP A 6 -1.823 -1.062 0.836 1.00 0.00 C ATOM 111 NE1 TRP A 6 -3.446 -2.159 1.842 1.00 0.00 N ATOM 112 CE2 TRP A 6 -3.182 -0.966 1.197 1.00 0.00 C ATOM 113 CE3 TRP A 6 -1.234 0.003 0.151 1.00 0.00 C ATOM 114 CZ2 TRP A 6 -3.940 0.164 0.885 1.00 0.00 C ATOM 115 CZ3 TRP A 6 -1.986 1.144 -0.168 1.00 0.00 C ATOM 116 CH2 TRP A 6 -3.339 1.226 0.200 1.00 0.00 C ATOM 0 H TRP A 6 -1.127 -4.925 1.098 1.00 0.00 H new ATOM 0 HA TRP A 6 -0.253 -3.123 -1.016 1.00 0.00 H new ATOM 0 HB2 TRP A 6 0.325 -3.493 1.983 1.00 0.00 H new ATOM 0 HB3 TRP A 6 0.783 -2.066 1.076 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -2.275 -3.944 2.352 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -4.355 -2.413 2.229 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -0.194 -0.052 -0.135 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -4.980 0.218 1.170 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -1.522 1.962 -0.699 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -3.914 2.107 -0.045 1.00 0.00 H new ATOM 127 N GLN A 7 1.865 -4.232 -1.723 1.00 0.00 N ATOM 128 CA GLN A 7 3.236 -4.697 -2.083 1.00 0.00 C ATOM 129 C GLN A 7 4.219 -3.520 -2.089 1.00 0.00 C ATOM 130 O GLN A 7 4.142 -2.638 -2.921 1.00 0.00 O ATOM 131 CB GLN A 7 3.094 -5.294 -3.485 1.00 0.00 C ATOM 132 CG GLN A 7 4.473 -5.414 -4.138 1.00 0.00 C ATOM 133 CD GLN A 7 4.379 -6.320 -5.366 1.00 0.00 C ATOM 134 OE1 GLN A 7 3.451 -6.216 -6.143 1.00 0.00 O ATOM 135 NE2 GLN A 7 5.309 -7.211 -5.578 1.00 0.00 N ATOM 0 H GLN A 7 1.270 -3.978 -2.512 1.00 0.00 H new ATOM 0 HA GLN A 7 3.626 -5.422 -1.369 1.00 0.00 H new ATOM 0 HB2 GLN A 7 2.622 -6.275 -3.427 1.00 0.00 H new ATOM 0 HB3 GLN A 7 2.446 -4.664 -4.095 1.00 0.00 H new ATOM 0 HG2 GLN A 7 4.837 -4.428 -4.427 1.00 0.00 H new ATOM 0 HG3 GLN A 7 5.190 -5.822 -3.426 1.00 0.00 H new ATOM 0 HE21 GLN A 7 6.089 -7.299 -4.926 1.00 0.00 H new ATOM 0 HE22 GLN A 7 5.256 -7.819 -6.395 1.00 0.00 H new ATOM 144 N TRP A 8 5.147 -3.506 -1.168 1.00 0.00 N ATOM 145 CA TRP A 8 6.137 -2.395 -1.116 1.00 0.00 C ATOM 146 C TRP A 8 6.779 -2.187 -2.490 1.00 0.00 C ATOM 147 O TRP A 8 7.622 -2.953 -2.913 1.00 0.00 O ATOM 148 CB TRP A 8 7.180 -2.851 -0.105 1.00 0.00 C ATOM 149 CG TRP A 8 6.728 -2.454 1.258 1.00 0.00 C ATOM 150 CD1 TRP A 8 6.248 -3.300 2.184 1.00 0.00 C ATOM 151 CD2 TRP A 8 6.691 -1.130 1.856 1.00 0.00 C ATOM 152 NE1 TRP A 8 5.924 -2.585 3.320 1.00 0.00 N ATOM 153 CE2 TRP A 8 6.180 -1.240 3.168 1.00 0.00 C ATOM 154 CE3 TRP A 8 7.050 0.137 1.389 1.00 0.00 C ATOM 155 CZ2 TRP A 8 6.033 -0.124 3.991 1.00 0.00 C ATOM 156 CZ3 TRP A 8 6.905 1.268 2.210 1.00 0.00 C ATOM 157 CH2 TRP A 8 6.397 1.137 3.511 1.00 0.00 C ATOM 0 H TRP A 8 5.260 -4.220 -0.448 1.00 0.00 H new ATOM 0 HA TRP A 8 5.679 -1.446 -0.836 1.00 0.00 H new ATOM 0 HB2 TRP A 8 7.312 -3.932 -0.160 1.00 0.00 H new ATOM 0 HB3 TRP A 8 8.147 -2.400 -0.329 1.00 0.00 H new ATOM 0 HD1 TRP A 8 6.134 -4.367 2.060 1.00 0.00 H new ATOM 0 HE1 TRP A 8 5.542 -3.002 4.169 1.00 0.00 H new ATOM 0 HE3 TRP A 8 7.442 0.248 0.389 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 5.641 -0.233 4.991 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 7.186 2.242 1.838 1.00 0.00 H new ATOM 0 HH2 TRP A 8 6.288 2.008 4.140 1.00 0.00 H new ATOM 168 N ARG A 9 6.392 -1.155 -3.187 1.00 0.00 N ATOM 169 CA ARG A 9 6.987 -0.900 -4.528 1.00 0.00 C ATOM 170 C ARG A 9 8.362 -0.249 -4.367 1.00 0.00 C ATOM 171 O ARG A 9 8.843 -0.063 -3.267 1.00 0.00 O ATOM 172 CB ARG A 9 6.017 0.058 -5.218 1.00 0.00 C ATOM 173 CG ARG A 9 4.775 -0.711 -5.671 1.00 0.00 C ATOM 174 CD ARG A 9 3.671 0.279 -6.053 1.00 0.00 C ATOM 175 NE ARG A 9 3.864 0.527 -7.508 1.00 0.00 N ATOM 176 CZ ARG A 9 3.009 1.263 -8.164 1.00 0.00 C ATOM 177 NH1 ARG A 9 1.858 0.763 -8.525 1.00 0.00 N ATOM 178 NH2 ARG A 9 3.304 2.499 -8.458 1.00 0.00 N ATOM 0 H ARG A 9 5.691 -0.478 -2.886 1.00 0.00 H new ATOM 0 HA ARG A 9 7.128 -1.815 -5.103 1.00 0.00 H new ATOM 0 HB2 ARG A 9 5.733 0.859 -4.535 1.00 0.00 H new ATOM 0 HB3 ARG A 9 6.500 0.527 -6.075 1.00 0.00 H new ATOM 0 HG2 ARG A 9 5.018 -1.347 -6.522 1.00 0.00 H new ATOM 0 HG3 ARG A 9 4.429 -1.367 -4.872 1.00 0.00 H new ATOM 0 HD2 ARG A 9 2.683 -0.134 -5.851 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.754 1.203 -5.481 1.00 0.00 H new ATOM 0 HE ARG A 9 4.665 0.122 -7.992 1.00 0.00 H new ATOM 0 HH11 ARG A 9 1.627 -0.203 -8.294 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.190 1.339 -9.038 1.00 0.00 H new ATOM 0 HH21 ARG A 9 4.203 2.890 -8.175 1.00 0.00 H new ATOM 0 HH22 ARG A 9 2.636 3.075 -8.971 1.00 0.00 H new ATOM 192 N MET A 10 9.001 0.095 -5.449 1.00 0.00 N ATOM 193 CA MET A 10 10.346 0.726 -5.342 1.00 0.00 C ATOM 194 C MET A 10 10.207 2.226 -5.077 1.00 0.00 C ATOM 195 O MET A 10 9.216 2.841 -5.416 1.00 0.00 O ATOM 196 CB MET A 10 11.024 0.491 -6.696 1.00 0.00 C ATOM 197 CG MET A 10 10.627 -0.879 -7.257 1.00 0.00 C ATOM 198 SD MET A 10 11.958 -1.509 -8.309 1.00 0.00 S ATOM 199 CE MET A 10 11.822 -3.249 -7.831 1.00 0.00 C ATOM 0 H MET A 10 8.653 -0.032 -6.399 1.00 0.00 H new ATOM 0 HA MET A 10 10.925 0.302 -4.521 1.00 0.00 H new ATOM 0 HB2 MET A 10 10.736 1.276 -7.396 1.00 0.00 H new ATOM 0 HB3 MET A 10 12.107 0.546 -6.583 1.00 0.00 H new ATOM 0 HG2 MET A 10 10.433 -1.576 -6.441 1.00 0.00 H new ATOM 0 HG3 MET A 10 9.704 -0.795 -7.831 1.00 0.00 H new ATOM 0 HE1 MET A 10 12.566 -3.834 -8.371 1.00 0.00 H new ATOM 0 HE2 MET A 10 11.993 -3.346 -6.759 1.00 0.00 H new ATOM 0 HE3 MET A 10 10.825 -3.616 -8.074 1.00 0.00 H new ATOM 209 N LYS A 11 11.200 2.815 -4.476 1.00 0.00 N ATOM 210 CA LYS A 11 11.144 4.276 -4.184 1.00 0.00 C ATOM 211 C LYS A 11 12.552 4.825 -3.971 1.00 0.00 C ATOM 212 O LYS A 11 13.521 4.294 -4.475 1.00 0.00 O ATOM 213 CB LYS A 11 10.316 4.399 -2.905 1.00 0.00 C ATOM 214 CG LYS A 11 9.049 5.207 -3.195 1.00 0.00 C ATOM 215 CD LYS A 11 8.685 6.045 -1.967 1.00 0.00 C ATOM 216 CE LYS A 11 9.697 7.182 -1.806 1.00 0.00 C ATOM 217 NZ LYS A 11 9.076 8.110 -0.820 1.00 0.00 N ATOM 0 H LYS A 11 12.054 2.347 -4.172 1.00 0.00 H new ATOM 0 HA LYS A 11 10.704 4.843 -5.004 1.00 0.00 H new ATOM 0 HB2 LYS A 11 10.052 3.409 -2.533 1.00 0.00 H new ATOM 0 HB3 LYS A 11 10.901 4.887 -2.125 1.00 0.00 H new ATOM 0 HG2 LYS A 11 9.208 5.855 -4.057 1.00 0.00 H new ATOM 0 HG3 LYS A 11 8.227 4.537 -3.447 1.00 0.00 H new ATOM 0 HD2 LYS A 11 7.680 6.452 -2.076 1.00 0.00 H new ATOM 0 HD3 LYS A 11 8.680 5.419 -1.075 1.00 0.00 H new ATOM 0 HE2 LYS A 11 10.657 6.809 -1.448 1.00 0.00 H new ATOM 0 HE3 LYS A 11 9.884 7.682 -2.756 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 9.711 8.918 -0.656 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 8.167 8.454 -1.191 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 8.916 7.608 0.076 1.00 0.00 H new ATOM 231 N LYS A 12 12.663 5.895 -3.240 1.00 0.00 N ATOM 232 CA LYS A 12 14.007 6.502 -2.991 1.00 0.00 C ATOM 233 C LYS A 12 14.988 5.456 -2.454 1.00 0.00 C ATOM 234 O LYS A 12 14.763 4.265 -2.538 1.00 0.00 O ATOM 235 CB LYS A 12 13.784 7.597 -1.945 1.00 0.00 C ATOM 236 CG LYS A 12 12.556 8.431 -2.316 1.00 0.00 C ATOM 237 CD LYS A 12 12.945 9.910 -2.389 1.00 0.00 C ATOM 238 CE LYS A 12 11.976 10.648 -3.312 1.00 0.00 C ATOM 239 NZ LYS A 12 11.512 11.823 -2.523 1.00 0.00 N ATOM 0 H LYS A 12 11.881 6.381 -2.800 1.00 0.00 H new ATOM 0 HA LYS A 12 14.435 6.898 -3.912 1.00 0.00 H new ATOM 0 HB2 LYS A 12 13.646 7.149 -0.961 1.00 0.00 H new ATOM 0 HB3 LYS A 12 14.664 8.237 -1.883 1.00 0.00 H new ATOM 0 HG2 LYS A 12 12.156 8.102 -3.275 1.00 0.00 H new ATOM 0 HG3 LYS A 12 11.769 8.287 -1.576 1.00 0.00 H new ATOM 0 HD2 LYS A 12 12.923 10.352 -1.393 1.00 0.00 H new ATOM 0 HD3 LYS A 12 13.965 10.011 -2.760 1.00 0.00 H new ATOM 0 HE2 LYS A 12 12.469 10.960 -4.233 1.00 0.00 H new ATOM 0 HE3 LYS A 12 11.140 10.010 -3.598 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 10.842 12.380 -3.091 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 11.041 11.495 -1.656 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 12.328 12.416 -2.271 1.00 0.00 H new ATOM 289 N PRO A 16 11.114 1.611 0.337 1.00 0.00 N ATOM 290 CA PRO A 16 10.117 1.061 -0.613 1.00 0.00 C ATOM 291 C PRO A 16 8.805 1.847 -0.518 1.00 0.00 C ATOM 292 O PRO A 16 8.665 2.746 0.286 1.00 0.00 O ATOM 293 CB PRO A 16 9.929 -0.378 -0.135 1.00 0.00 C ATOM 294 CG PRO A 16 10.298 -0.360 1.317 1.00 0.00 C ATOM 295 CD PRO A 16 11.276 0.769 1.523 1.00 0.00 C ATOM 0 HA PRO A 16 10.432 1.120 -1.655 1.00 0.00 H new ATOM 0 HB2 PRO A 16 8.900 -0.709 -0.276 1.00 0.00 H new ATOM 0 HB3 PRO A 16 10.564 -1.065 -0.694 1.00 0.00 H new ATOM 0 HG2 PRO A 16 9.412 -0.217 1.936 1.00 0.00 H new ATOM 0 HG3 PRO A 16 10.743 -1.311 1.611 1.00 0.00 H new ATOM 0 HD2 PRO A 16 11.057 1.322 2.436 1.00 0.00 H new ATOM 0 HD3 PRO A 16 12.297 0.399 1.611 1.00 0.00 H new ATOM 303 N SER A 17 7.837 1.507 -1.326 1.00 0.00 N ATOM 304 CA SER A 17 6.529 2.225 -1.275 1.00 0.00 C ATOM 305 C SER A 17 5.377 1.219 -1.365 1.00 0.00 C ATOM 306 O SER A 17 5.007 0.785 -2.439 1.00 0.00 O ATOM 307 CB SER A 17 6.531 3.146 -2.493 1.00 0.00 C ATOM 308 OG SER A 17 6.635 4.495 -2.062 1.00 0.00 O ATOM 0 H SER A 17 7.895 0.762 -2.020 1.00 0.00 H new ATOM 0 HA SER A 17 6.398 2.782 -0.347 1.00 0.00 H new ATOM 0 HB2 SER A 17 7.364 2.897 -3.150 1.00 0.00 H new ATOM 0 HB3 SER A 17 5.617 3.006 -3.070 1.00 0.00 H new ATOM 0 HG SER A 17 6.180 5.080 -2.704 1.00 0.00 H new ATOM 314 N ILE A 18 4.811 0.838 -0.252 1.00 0.00 N ATOM 315 CA ILE A 18 3.690 -0.145 -0.290 1.00 0.00 C ATOM 316 C ILE A 18 2.413 0.530 -0.806 1.00 0.00 C ATOM 317 O ILE A 18 1.860 1.413 -0.178 1.00 0.00 O ATOM 318 CB ILE A 18 3.553 -0.653 1.161 1.00 0.00 C ATOM 319 CG1 ILE A 18 3.321 -2.166 1.144 1.00 0.00 C ATOM 320 CG2 ILE A 18 2.384 0.021 1.883 1.00 0.00 C ATOM 321 CD1 ILE A 18 3.369 -2.708 2.573 1.00 0.00 C ATOM 0 H ILE A 18 5.075 1.163 0.678 1.00 0.00 H new ATOM 0 HA ILE A 18 3.873 -0.977 -0.970 1.00 0.00 H new ATOM 0 HB ILE A 18 4.472 -0.410 1.694 1.00 0.00 H new ATOM 0 HG12 ILE A 18 2.355 -2.391 0.691 1.00 0.00 H new ATOM 0 HG13 ILE A 18 4.081 -2.654 0.533 1.00 0.00 H new ATOM 0 HG21 ILE A 18 2.317 -0.360 2.902 1.00 0.00 H new ATOM 0 HG22 ILE A 18 2.545 1.099 1.909 1.00 0.00 H new ATOM 0 HG23 ILE A 18 1.456 -0.195 1.353 1.00 0.00 H new ATOM 0 HD11 ILE A 18 3.204 -3.785 2.559 1.00 0.00 H new ATOM 0 HD12 ILE A 18 4.345 -2.496 3.010 1.00 0.00 H new ATOM 0 HD13 ILE A 18 2.593 -2.229 3.170 1.00 0.00 H new ATOM 333 N THR A 19 1.950 0.122 -1.954 1.00 0.00 N ATOM 334 CA THR A 19 0.716 0.731 -2.523 1.00 0.00 C ATOM 335 C THR A 19 -0.416 -0.296 -2.519 1.00 0.00 C ATOM 336 O THR A 19 -0.214 -1.450 -2.199 1.00 0.00 O ATOM 337 CB THR A 19 1.088 1.115 -3.957 1.00 0.00 C ATOM 338 OG1 THR A 19 2.305 1.849 -3.946 1.00 0.00 O ATOM 339 CG2 THR A 19 -0.022 1.973 -4.563 1.00 0.00 C ATOM 0 H THR A 19 2.374 -0.609 -2.525 1.00 0.00 H new ATOM 0 HA THR A 19 0.372 1.592 -1.950 1.00 0.00 H new ATOM 0 HB THR A 19 1.211 0.212 -4.555 1.00 0.00 H new ATOM 0 HG1 THR A 19 2.250 2.583 -4.593 1.00 0.00 H new ATOM 0 HG21 THR A 19 0.245 2.245 -5.584 1.00 0.00 H new ATOM 0 HG22 THR A 19 -0.955 1.409 -4.570 1.00 0.00 H new ATOM 0 HG23 THR A 19 -0.149 2.877 -3.968 1.00 0.00 H new ATOM 347 N CYS A 20 -1.604 0.107 -2.868 1.00 0.00 N ATOM 348 CA CYS A 20 -2.740 -0.857 -2.877 1.00 0.00 C ATOM 349 C CYS A 20 -2.698 -1.712 -4.146 1.00 0.00 C ATOM 350 O CYS A 20 -2.788 -1.206 -5.247 1.00 0.00 O ATOM 351 CB CYS A 20 -3.997 0.012 -2.860 1.00 0.00 C ATOM 352 SG CYS A 20 -5.459 -1.050 -2.910 1.00 0.00 S ATOM 0 H CYS A 20 -1.839 1.060 -3.147 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.706 -1.542 -2.030 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -4.013 0.630 -1.963 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.996 0.689 -3.714 1.00 0.00 H new ATOM 357 N VAL A 21 -2.561 -3.004 -4.006 1.00 0.00 N ATOM 358 CA VAL A 21 -2.514 -3.878 -5.216 1.00 0.00 C ATOM 359 C VAL A 21 -3.803 -4.685 -5.319 1.00 0.00 C ATOM 360 O VAL A 21 -3.844 -5.761 -5.882 1.00 0.00 O ATOM 361 CB VAL A 21 -1.288 -4.795 -5.033 1.00 0.00 C ATOM 362 CG1 VAL A 21 -0.175 -4.049 -4.294 1.00 0.00 C ATOM 363 CG2 VAL A 21 -1.670 -6.035 -4.219 1.00 0.00 C ATOM 0 H VAL A 21 -2.480 -3.490 -3.113 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.426 -3.302 -6.137 1.00 0.00 H new ATOM 0 HB VAL A 21 -0.938 -5.096 -6.021 1.00 0.00 H new ATOM 0 HG11 VAL A 21 0.685 -4.707 -4.171 1.00 0.00 H new ATOM 0 HG12 VAL A 21 0.119 -3.171 -4.870 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -0.535 -3.736 -3.314 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.795 -6.674 -4.097 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -2.035 -5.729 -3.239 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.452 -6.586 -4.741 1.00 0.00 H new ATOM 373 N ARG A 22 -4.851 -4.158 -4.775 1.00 0.00 N ATOM 374 CA ARG A 22 -6.163 -4.862 -4.822 1.00 0.00 C ATOM 375 C ARG A 22 -7.297 -3.881 -4.520 1.00 0.00 C ATOM 376 O ARG A 22 -7.230 -3.115 -3.580 1.00 0.00 O ATOM 377 CB ARG A 22 -6.077 -5.933 -3.735 1.00 0.00 C ATOM 378 CG ARG A 22 -6.033 -7.317 -4.385 1.00 0.00 C ATOM 379 CD ARG A 22 -7.294 -8.099 -4.010 1.00 0.00 C ATOM 380 NE ARG A 22 -8.278 -7.776 -5.080 1.00 0.00 N ATOM 381 CZ ARG A 22 -8.708 -8.717 -5.876 1.00 0.00 C ATOM 382 NH1 ARG A 22 -7.948 -9.153 -6.842 1.00 0.00 N ATOM 383 NH2 ARG A 22 -9.899 -9.222 -5.705 1.00 0.00 N ATOM 0 H ARG A 22 -4.862 -3.259 -4.293 1.00 0.00 H new ATOM 0 HA ARG A 22 -6.367 -5.293 -5.802 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -5.187 -5.777 -3.126 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -6.936 -5.860 -3.068 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -5.962 -7.219 -5.468 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -5.146 -7.857 -4.055 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -7.096 -9.170 -3.966 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -7.666 -7.803 -3.029 1.00 0.00 H new ATOM 0 HE ARG A 22 -8.616 -6.820 -5.191 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -7.017 -8.759 -6.976 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -8.285 -9.888 -7.464 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -10.494 -8.881 -4.950 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -10.235 -9.957 -6.327 1.00 0.00 H new ATOM 397 N ARG A 23 -8.337 -3.893 -5.305 1.00 0.00 N ATOM 398 CA ARG A 23 -9.465 -2.960 -5.051 1.00 0.00 C ATOM 399 C ARG A 23 -10.661 -3.726 -4.483 1.00 0.00 C ATOM 400 O ARG A 23 -11.760 -3.654 -4.997 1.00 0.00 O ATOM 401 CB ARG A 23 -9.795 -2.380 -6.423 1.00 0.00 C ATOM 402 CG ARG A 23 -8.557 -1.688 -6.993 1.00 0.00 C ATOM 403 CD ARG A 23 -8.942 -0.900 -8.247 1.00 0.00 C ATOM 404 NE ARG A 23 -8.676 0.524 -7.903 1.00 0.00 N ATOM 405 CZ ARG A 23 -9.602 1.239 -7.326 1.00 0.00 C ATOM 406 NH1 ARG A 23 -10.751 1.419 -7.917 1.00 0.00 N ATOM 407 NH2 ARG A 23 -9.379 1.774 -6.156 1.00 0.00 N ATOM 0 H ARG A 23 -8.453 -4.508 -6.110 1.00 0.00 H new ATOM 0 HA ARG A 23 -9.217 -2.184 -4.327 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -10.124 -3.172 -7.095 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -10.617 -1.669 -6.341 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -8.127 -1.019 -6.248 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -7.794 -2.427 -7.236 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -8.352 -1.215 -9.108 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -9.990 -1.055 -8.505 1.00 0.00 H new ATOM 0 HE ARG A 23 -7.770 0.940 -8.118 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -10.926 1.001 -8.831 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -11.475 1.978 -7.465 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -8.481 1.633 -5.693 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -10.103 2.333 -5.705 1.00 0.00 H new ATOM 421 N ALA A 24 -10.455 -4.456 -3.422 1.00 0.00 N ATOM 422 CA ALA A 24 -11.578 -5.228 -2.817 1.00 0.00 C ATOM 423 C ALA A 24 -12.506 -4.291 -2.039 1.00 0.00 C ATOM 424 O ALA A 24 -12.095 -3.630 -1.107 1.00 0.00 O ATOM 425 CB ALA A 24 -10.908 -6.225 -1.871 1.00 0.00 C ATOM 0 H ALA A 24 -9.557 -4.552 -2.947 1.00 0.00 H new ATOM 0 HA ALA A 24 -12.189 -5.727 -3.570 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -11.670 -6.834 -1.384 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -10.236 -6.870 -2.438 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -10.339 -5.684 -1.115 1.00 0.00 H new