USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=3 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) 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+ 141:sc= -0.0184 (180deg=-0.265) USER MOD Single : A 17 SER OG : rot -46:sc= -8.07! USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 45 N CYS A 3 -8.251 -3.002 0.740 1.00 0.00 N ATOM 46 CA CYS A 3 -7.273 -3.703 -0.141 1.00 0.00 C ATOM 47 C CYS A 3 -7.144 -5.167 0.264 1.00 0.00 C ATOM 48 O CYS A 3 -8.015 -5.732 0.897 1.00 0.00 O ATOM 49 CB CYS A 3 -5.947 -2.978 0.075 1.00 0.00 C ATOM 50 SG CYS A 3 -5.024 -2.942 -1.481 1.00 0.00 S ATOM 0 HA CYS A 3 -7.584 -3.687 -1.185 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.128 -1.962 0.427 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.364 -3.483 0.845 1.00 0.00 H new ATOM 55 N ARG A 4 -6.060 -5.784 -0.102 1.00 0.00 N ATOM 56 CA ARG A 4 -5.863 -7.220 0.256 1.00 0.00 C ATOM 57 C ARG A 4 -4.375 -7.546 0.426 1.00 0.00 C ATOM 58 O ARG A 4 -4.004 -8.361 1.247 1.00 0.00 O ATOM 59 CB ARG A 4 -6.458 -8.002 -0.919 1.00 0.00 C ATOM 60 CG ARG A 4 -5.943 -9.443 -0.896 1.00 0.00 C ATOM 61 CD ARG A 4 -4.696 -9.550 -1.777 1.00 0.00 C ATOM 62 NE ARG A 4 -3.964 -10.741 -1.263 1.00 0.00 N ATOM 63 CZ ARG A 4 -3.816 -11.793 -2.022 1.00 0.00 C ATOM 64 NH1 ARG A 4 -3.160 -11.699 -3.147 1.00 0.00 N ATOM 65 NH2 ARG A 4 -4.323 -12.938 -1.656 1.00 0.00 N ATOM 0 H ARG A 4 -5.300 -5.360 -0.633 1.00 0.00 H new ATOM 0 HA ARG A 4 -6.339 -7.472 1.203 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -7.546 -7.994 -0.859 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -6.187 -7.524 -1.860 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -5.707 -9.740 0.126 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -6.715 -10.123 -1.255 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -4.963 -9.673 -2.827 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -4.085 -8.650 -1.707 1.00 0.00 H new ATOM 0 HE ARG A 4 -3.579 -10.735 -0.319 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -2.763 -10.804 -3.433 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -3.044 -12.521 -3.740 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -4.835 -13.011 -0.777 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -4.207 -13.760 -2.249 1.00 0.00 H new ATOM 79 N ARG A 5 -3.520 -6.931 -0.344 1.00 0.00 N ATOM 80 CA ARG A 5 -2.063 -7.234 -0.213 1.00 0.00 C ATOM 81 C ARG A 5 -1.208 -6.037 -0.637 1.00 0.00 C ATOM 82 O ARG A 5 -0.854 -5.893 -1.790 1.00 0.00 O ATOM 83 CB ARG A 5 -1.821 -8.419 -1.148 1.00 0.00 C ATOM 84 CG ARG A 5 -0.318 -8.683 -1.260 1.00 0.00 C ATOM 85 CD ARG A 5 0.255 -8.973 0.129 1.00 0.00 C ATOM 86 NE ARG A 5 1.245 -7.887 0.370 1.00 0.00 N ATOM 87 CZ ARG A 5 2.430 -8.176 0.835 1.00 0.00 C ATOM 88 NH1 ARG A 5 2.588 -9.197 1.632 1.00 0.00 N ATOM 89 NH2 ARG A 5 3.458 -7.443 0.501 1.00 0.00 N ATOM 0 H ARG A 5 -3.762 -6.238 -1.052 1.00 0.00 H new ATOM 0 HA ARG A 5 -1.790 -7.455 0.819 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -2.329 -9.305 -0.768 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -2.239 -8.210 -2.133 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -0.135 -9.528 -1.924 1.00 0.00 H new ATOM 0 HG3 ARG A 5 0.182 -7.819 -1.698 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -0.528 -8.970 0.888 1.00 0.00 H new ATOM 0 HD3 ARG A 5 0.729 -9.954 0.164 1.00 0.00 H new ATOM 0 HE ARG A 5 0.997 -6.918 0.172 1.00 0.00 H new ATOM 0 HH11 ARG A 5 1.785 -9.770 1.892 1.00 0.00 H new ATOM 0 HH12 ARG A 5 3.514 -9.422 1.995 1.00 0.00 H new ATOM 0 HH21 ARG A 5 3.335 -6.645 -0.123 1.00 0.00 H new ATOM 0 HH22 ARG A 5 4.384 -7.668 0.864 1.00 0.00 H new ATOM 103 N TRP A 6 -0.864 -5.185 0.288 1.00 0.00 N ATOM 104 CA TRP A 6 -0.024 -4.011 -0.055 1.00 0.00 C ATOM 105 C TRP A 6 1.354 -4.472 -0.545 1.00 0.00 C ATOM 106 O TRP A 6 2.070 -5.162 0.153 1.00 0.00 O ATOM 107 CB TRP A 6 0.089 -3.236 1.252 1.00 0.00 C ATOM 108 CG TRP A 6 -1.256 -2.734 1.602 1.00 0.00 C ATOM 109 CD1 TRP A 6 -2.203 -3.434 2.246 1.00 0.00 C ATOM 110 CD2 TRP A 6 -1.820 -1.438 1.314 1.00 0.00 C ATOM 111 NE1 TRP A 6 -3.329 -2.643 2.372 1.00 0.00 N ATOM 112 CE2 TRP A 6 -3.138 -1.394 1.813 1.00 0.00 C ATOM 113 CE3 TRP A 6 -1.308 -0.309 0.672 1.00 0.00 C ATOM 114 CZ2 TRP A 6 -3.930 -0.254 1.677 1.00 0.00 C ATOM 115 CZ3 TRP A 6 -2.095 0.845 0.530 1.00 0.00 C ATOM 116 CH2 TRP A 6 -3.406 0.873 1.032 1.00 0.00 C ATOM 0 H TRP A 6 -1.131 -5.254 1.270 1.00 0.00 H new ATOM 0 HA TRP A 6 -0.447 -3.404 -0.856 1.00 0.00 H new ATOM 0 HB2 TRP A 6 0.474 -3.878 2.044 1.00 0.00 H new ATOM 0 HB3 TRP A 6 0.789 -2.408 1.145 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -2.102 -4.447 2.606 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -4.194 -2.944 2.822 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -0.301 -0.323 0.282 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -4.938 -0.241 2.065 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -1.691 1.714 0.033 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -4.009 1.762 0.921 1.00 0.00 H new ATOM 127 N GLN A 7 1.730 -4.099 -1.738 1.00 0.00 N ATOM 128 CA GLN A 7 3.059 -4.521 -2.267 1.00 0.00 C ATOM 129 C GLN A 7 4.045 -3.349 -2.218 1.00 0.00 C ATOM 130 O GLN A 7 3.793 -2.289 -2.757 1.00 0.00 O ATOM 131 CB GLN A 7 2.789 -4.952 -3.711 1.00 0.00 C ATOM 132 CG GLN A 7 4.099 -4.955 -4.505 1.00 0.00 C ATOM 133 CD GLN A 7 4.100 -6.130 -5.485 1.00 0.00 C ATOM 134 OE1 GLN A 7 4.697 -7.155 -5.221 1.00 0.00 O ATOM 135 NE2 GLN A 7 3.452 -6.023 -6.612 1.00 0.00 N ATOM 0 H GLN A 7 1.175 -3.521 -2.369 1.00 0.00 H new ATOM 0 HA GLN A 7 3.504 -5.326 -1.682 1.00 0.00 H new ATOM 0 HB2 GLN A 7 2.342 -5.946 -3.726 1.00 0.00 H new ATOM 0 HB3 GLN A 7 2.073 -4.273 -4.175 1.00 0.00 H new ATOM 0 HG2 GLN A 7 4.210 -4.016 -5.047 1.00 0.00 H new ATOM 0 HG3 GLN A 7 4.948 -5.034 -3.826 1.00 0.00 H new ATOM 0 HE21 GLN A 7 2.951 -5.162 -6.833 1.00 0.00 H new ATOM 0 HE22 GLN A 7 3.446 -6.800 -7.273 1.00 0.00 H new ATOM 144 N TRP A 8 5.164 -3.529 -1.568 1.00 0.00 N ATOM 145 CA TRP A 8 6.160 -2.429 -1.473 1.00 0.00 C ATOM 146 C TRP A 8 6.660 -2.040 -2.864 1.00 0.00 C ATOM 147 O TRP A 8 7.427 -2.750 -3.480 1.00 0.00 O ATOM 148 CB TRP A 8 7.290 -3.000 -0.630 1.00 0.00 C ATOM 149 CG TRP A 8 6.921 -2.851 0.805 1.00 0.00 C ATOM 150 CD1 TRP A 8 6.521 -3.852 1.601 1.00 0.00 C ATOM 151 CD2 TRP A 8 6.890 -1.649 1.617 1.00 0.00 C ATOM 152 NE1 TRP A 8 6.253 -3.350 2.858 1.00 0.00 N ATOM 153 CE2 TRP A 8 6.469 -1.990 2.919 1.00 0.00 C ATOM 154 CE3 TRP A 8 7.188 -0.312 1.347 1.00 0.00 C ATOM 155 CZ2 TRP A 8 6.348 -1.031 3.925 1.00 0.00 C ATOM 156 CZ3 TRP A 8 7.069 0.663 2.351 1.00 0.00 C ATOM 157 CH2 TRP A 8 6.651 0.303 3.640 1.00 0.00 C ATOM 0 H TRP A 8 5.429 -4.395 -1.098 1.00 0.00 H new ATOM 0 HA TRP A 8 5.740 -1.525 -1.032 1.00 0.00 H new ATOM 0 HB2 TRP A 8 7.453 -4.050 -0.874 1.00 0.00 H new ATOM 0 HB3 TRP A 8 8.223 -2.476 -0.839 1.00 0.00 H new ATOM 0 HD1 TRP A 8 6.424 -4.886 1.306 1.00 0.00 H new ATOM 0 HE1 TRP A 8 5.934 -3.915 3.645 1.00 0.00 H new ATOM 0 HE3 TRP A 8 7.513 -0.025 0.358 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 6.023 -1.317 4.915 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 7.300 1.694 2.129 1.00 0.00 H new ATOM 0 HH2 TRP A 8 6.563 1.055 4.411 1.00 0.00 H new ATOM 168 N ARG A 9 6.230 -0.915 -3.361 1.00 0.00 N ATOM 169 CA ARG A 9 6.682 -0.479 -4.710 1.00 0.00 C ATOM 170 C ARG A 9 8.079 0.130 -4.616 1.00 0.00 C ATOM 171 O ARG A 9 8.683 0.160 -3.562 1.00 0.00 O ATOM 172 CB ARG A 9 5.668 0.576 -5.147 1.00 0.00 C ATOM 173 CG ARG A 9 4.390 -0.112 -5.632 1.00 0.00 C ATOM 174 CD ARG A 9 4.187 0.181 -7.121 1.00 0.00 C ATOM 175 NE ARG A 9 2.721 0.044 -7.342 1.00 0.00 N ATOM 176 CZ ARG A 9 2.158 0.629 -8.364 1.00 0.00 C ATOM 177 NH1 ARG A 9 1.746 1.863 -8.265 1.00 0.00 N ATOM 178 NH2 ARG A 9 2.007 -0.020 -9.486 1.00 0.00 N ATOM 0 H ARG A 9 5.585 -0.279 -2.892 1.00 0.00 H new ATOM 0 HA ARG A 9 6.737 -1.306 -5.418 1.00 0.00 H new ATOM 0 HB2 ARG A 9 5.441 1.243 -4.316 1.00 0.00 H new ATOM 0 HB3 ARG A 9 6.087 1.190 -5.944 1.00 0.00 H new ATOM 0 HG2 ARG A 9 4.458 -1.187 -5.468 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.533 0.244 -5.060 1.00 0.00 H new ATOM 0 HD2 ARG A 9 4.533 1.182 -7.377 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.747 -0.519 -7.741 1.00 0.00 H new ATOM 0 HE ARG A 9 2.157 -0.507 -6.695 1.00 0.00 H new ATOM 0 HH11 ARG A 9 1.864 2.371 -7.389 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.306 2.319 -9.064 1.00 0.00 H new ATOM 0 HH21 ARG A 9 2.329 -0.985 -9.564 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.567 0.437 -10.284 1.00 0.00 H new ATOM 192 N MET A 10 8.599 0.617 -5.705 1.00 0.00 N ATOM 193 CA MET A 10 9.958 1.223 -5.668 1.00 0.00 C ATOM 194 C MET A 10 9.853 2.705 -5.310 1.00 0.00 C ATOM 195 O MET A 10 8.850 3.346 -5.553 1.00 0.00 O ATOM 196 CB MET A 10 10.528 1.061 -7.079 1.00 0.00 C ATOM 197 CG MET A 10 10.039 -0.251 -7.705 1.00 0.00 C ATOM 198 SD MET A 10 8.753 0.106 -8.927 1.00 0.00 S ATOM 199 CE MET A 10 9.849 0.362 -10.343 1.00 0.00 C ATOM 0 H MET A 10 8.144 0.622 -6.618 1.00 0.00 H new ATOM 0 HA MET A 10 10.595 0.746 -4.923 1.00 0.00 H new ATOM 0 HB2 MET A 10 10.224 1.903 -7.700 1.00 0.00 H new ATOM 0 HB3 MET A 10 11.617 1.070 -7.041 1.00 0.00 H new ATOM 0 HG2 MET A 10 10.871 -0.773 -8.178 1.00 0.00 H new ATOM 0 HG3 MET A 10 9.647 -0.912 -6.932 1.00 0.00 H new ATOM 0 HE1 MET A 10 9.254 0.599 -11.225 1.00 0.00 H new ATOM 0 HE2 MET A 10 10.530 1.187 -10.132 1.00 0.00 H new ATOM 0 HE3 MET A 10 10.424 -0.545 -10.527 1.00 0.00 H new ATOM 209 N LYS A 11 10.880 3.250 -4.730 1.00 0.00 N ATOM 210 CA LYS A 11 10.843 4.691 -4.348 1.00 0.00 C ATOM 211 C LYS A 11 12.252 5.210 -4.085 1.00 0.00 C ATOM 212 O LYS A 11 13.226 4.706 -4.606 1.00 0.00 O ATOM 213 CB LYS A 11 10.011 4.736 -3.067 1.00 0.00 C ATOM 214 CG LYS A 11 8.949 5.831 -3.185 1.00 0.00 C ATOM 215 CD LYS A 11 8.580 6.337 -1.790 1.00 0.00 C ATOM 216 CE LYS A 11 8.818 7.848 -1.713 1.00 0.00 C ATOM 217 NZ LYS A 11 7.689 8.373 -0.895 1.00 0.00 N ATOM 0 H LYS A 11 11.746 2.762 -4.502 1.00 0.00 H new ATOM 0 HA LYS A 11 10.420 5.314 -5.136 1.00 0.00 H new ATOM 0 HB2 LYS A 11 9.535 3.770 -2.896 1.00 0.00 H new ATOM 0 HB3 LYS A 11 10.655 4.930 -2.209 1.00 0.00 H new ATOM 0 HG2 LYS A 11 9.325 6.653 -3.794 1.00 0.00 H new ATOM 0 HG3 LYS A 11 8.064 5.441 -3.688 1.00 0.00 H new ATOM 0 HD2 LYS A 11 7.536 6.112 -1.575 1.00 0.00 H new ATOM 0 HD3 LYS A 11 9.178 5.825 -1.036 1.00 0.00 H new ATOM 0 HE2 LYS A 11 9.779 8.073 -1.251 1.00 0.00 H new ATOM 0 HE3 LYS A 11 8.829 8.297 -2.706 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 7.782 9.404 -0.797 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 6.788 8.149 -1.363 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 7.709 7.932 0.047 1.00 0.00 H new ATOM 231 N LYS A 12 12.352 6.222 -3.273 1.00 0.00 N ATOM 232 CA LYS A 12 13.682 6.811 -2.936 1.00 0.00 C ATOM 233 C LYS A 12 14.615 5.742 -2.372 1.00 0.00 C ATOM 234 O LYS A 12 14.641 4.617 -2.826 1.00 0.00 O ATOM 235 CB LYS A 12 13.370 7.868 -1.875 1.00 0.00 C ATOM 236 CG LYS A 12 12.288 8.815 -2.399 1.00 0.00 C ATOM 237 CD LYS A 12 12.825 10.247 -2.410 1.00 0.00 C ATOM 238 CE LYS A 12 12.803 10.790 -3.841 1.00 0.00 C ATOM 239 NZ LYS A 12 11.358 10.967 -4.163 1.00 0.00 N ATOM 0 H LYS A 12 11.558 6.675 -2.820 1.00 0.00 H new ATOM 0 HA LYS A 12 14.185 7.231 -3.807 1.00 0.00 H new ATOM 0 HB2 LYS A 12 13.034 7.388 -0.956 1.00 0.00 H new ATOM 0 HB3 LYS A 12 14.272 8.429 -1.630 1.00 0.00 H new ATOM 0 HG2 LYS A 12 11.988 8.520 -3.404 1.00 0.00 H new ATOM 0 HG3 LYS A 12 11.400 8.753 -1.770 1.00 0.00 H new ATOM 0 HD2 LYS A 12 12.219 10.879 -1.761 1.00 0.00 H new ATOM 0 HD3 LYS A 12 13.842 10.268 -2.017 1.00 0.00 H new ATOM 0 HE2 LYS A 12 13.342 11.734 -3.913 1.00 0.00 H new ATOM 0 HE3 LYS A 12 13.280 10.097 -4.534 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 11.229 11.840 -4.713 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 11.024 10.155 -4.720 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 10.811 11.030 -3.281 1.00 0.00 H new ATOM 289 N PRO A 16 11.078 1.327 0.536 1.00 0.00 N ATOM 290 CA PRO A 16 10.092 1.047 -0.536 1.00 0.00 C ATOM 291 C PRO A 16 8.764 1.759 -0.254 1.00 0.00 C ATOM 292 O PRO A 16 8.630 2.491 0.706 1.00 0.00 O ATOM 293 CB PRO A 16 9.926 -0.472 -0.475 1.00 0.00 C ATOM 294 CG PRO A 16 10.306 -0.864 0.921 1.00 0.00 C ATOM 295 CD PRO A 16 11.204 0.212 1.480 1.00 0.00 C ATOM 0 HA PRO A 16 10.413 1.399 -1.516 1.00 0.00 H new ATOM 0 HB2 PRO A 16 8.900 -0.763 -0.698 1.00 0.00 H new ATOM 0 HB3 PRO A 16 10.564 -0.966 -1.208 1.00 0.00 H new ATOM 0 HG2 PRO A 16 9.416 -0.977 1.540 1.00 0.00 H new ATOM 0 HG3 PRO A 16 10.819 -1.826 0.920 1.00 0.00 H new ATOM 0 HD2 PRO A 16 10.894 0.505 2.483 1.00 0.00 H new ATOM 0 HD3 PRO A 16 12.236 -0.131 1.553 1.00 0.00 H new ATOM 303 N SER A 17 7.779 1.540 -1.086 1.00 0.00 N ATOM 304 CA SER A 17 6.453 2.190 -0.869 1.00 0.00 C ATOM 305 C SER A 17 5.326 1.171 -1.081 1.00 0.00 C ATOM 306 O SER A 17 4.910 0.917 -2.195 1.00 0.00 O ATOM 307 CB SER A 17 6.380 3.299 -1.918 1.00 0.00 C ATOM 308 OG SER A 17 7.640 3.951 -2.001 1.00 0.00 O ATOM 0 H SER A 17 7.836 0.938 -1.907 1.00 0.00 H new ATOM 0 HA SER A 17 6.342 2.580 0.143 1.00 0.00 H new ATOM 0 HB2 SER A 17 6.109 2.881 -2.888 1.00 0.00 H new ATOM 0 HB3 SER A 17 5.603 4.016 -1.652 1.00 0.00 H new ATOM 0 HG SER A 17 7.969 4.143 -1.098 1.00 0.00 H new ATOM 314 N ILE A 18 4.832 0.582 -0.024 1.00 0.00 N ATOM 315 CA ILE A 18 3.735 -0.422 -0.170 1.00 0.00 C ATOM 316 C ILE A 18 2.411 0.280 -0.492 1.00 0.00 C ATOM 317 O ILE A 18 1.908 1.074 0.278 1.00 0.00 O ATOM 318 CB ILE A 18 3.687 -1.162 1.183 1.00 0.00 C ATOM 319 CG1 ILE A 18 3.355 -2.635 0.944 1.00 0.00 C ATOM 320 CG2 ILE A 18 2.629 -0.560 2.108 1.00 0.00 C ATOM 321 CD1 ILE A 18 3.623 -3.434 2.220 1.00 0.00 C ATOM 0 H ILE A 18 5.140 0.752 0.934 1.00 0.00 H new ATOM 0 HA ILE A 18 3.907 -1.119 -0.990 1.00 0.00 H new ATOM 0 HB ILE A 18 4.663 -1.062 1.659 1.00 0.00 H new ATOM 0 HG12 ILE A 18 2.311 -2.740 0.650 1.00 0.00 H new ATOM 0 HG13 ILE A 18 3.958 -3.026 0.124 1.00 0.00 H new ATOM 0 HG21 ILE A 18 2.620 -1.103 3.053 1.00 0.00 H new ATOM 0 HG22 ILE A 18 2.863 0.488 2.294 1.00 0.00 H new ATOM 0 HG23 ILE A 18 1.649 -0.635 1.637 1.00 0.00 H new ATOM 0 HD11 ILE A 18 3.386 -4.484 2.048 1.00 0.00 H new ATOM 0 HD12 ILE A 18 4.674 -3.339 2.495 1.00 0.00 H new ATOM 0 HD13 ILE A 18 3.001 -3.049 3.028 1.00 0.00 H new ATOM 333 N THR A 19 1.845 -0.011 -1.631 1.00 0.00 N ATOM 334 CA THR A 19 0.557 0.630 -2.014 1.00 0.00 C ATOM 335 C THR A 19 -0.558 -0.417 -2.036 1.00 0.00 C ATOM 336 O THR A 19 -0.323 -1.587 -1.812 1.00 0.00 O ATOM 337 CB THR A 19 0.797 1.193 -3.416 1.00 0.00 C ATOM 338 OG1 THR A 19 1.974 1.987 -3.411 1.00 0.00 O ATOM 339 CG2 THR A 19 -0.398 2.049 -3.839 1.00 0.00 C ATOM 0 H THR A 19 2.221 -0.668 -2.315 1.00 0.00 H new ATOM 0 HA THR A 19 0.252 1.407 -1.313 1.00 0.00 H new ATOM 0 HB THR A 19 0.917 0.370 -4.121 1.00 0.00 H new ATOM 0 HG1 THR A 19 2.130 2.347 -4.309 1.00 0.00 H new ATOM 0 HG21 THR A 19 -0.224 2.449 -4.838 1.00 0.00 H new ATOM 0 HG22 THR A 19 -1.300 1.437 -3.845 1.00 0.00 H new ATOM 0 HG23 THR A 19 -0.523 2.872 -3.136 1.00 0.00 H new ATOM 347 N CYS A 20 -1.767 -0.012 -2.305 1.00 0.00 N ATOM 348 CA CYS A 20 -2.888 -0.993 -2.339 1.00 0.00 C ATOM 349 C CYS A 20 -2.880 -1.750 -3.668 1.00 0.00 C ATOM 350 O CYS A 20 -3.024 -1.168 -4.724 1.00 0.00 O ATOM 351 CB CYS A 20 -4.154 -0.147 -2.210 1.00 0.00 C ATOM 352 SG CYS A 20 -5.605 -1.217 -2.354 1.00 0.00 S ATOM 0 H CYS A 20 -2.028 0.954 -2.503 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.814 -1.738 -1.547 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -4.163 0.370 -1.251 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.174 0.619 -2.985 1.00 0.00 H new ATOM 357 N VAL A 21 -2.709 -3.046 -3.630 1.00 0.00 N ATOM 358 CA VAL A 21 -2.689 -3.825 -4.902 1.00 0.00 C ATOM 359 C VAL A 21 -3.989 -4.611 -5.049 1.00 0.00 C ATOM 360 O VAL A 21 -4.045 -5.645 -5.685 1.00 0.00 O ATOM 361 CB VAL A 21 -1.467 -4.766 -4.813 1.00 0.00 C ATOM 362 CG1 VAL A 21 -0.351 -4.124 -3.986 1.00 0.00 C ATOM 363 CG2 VAL A 21 -1.858 -6.090 -4.149 1.00 0.00 C ATOM 0 H VAL A 21 -2.583 -3.595 -2.779 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.609 -3.179 -5.776 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.116 -4.948 -5.829 1.00 0.00 H new ATOM 0 HG11 VAL A 21 0.501 -4.802 -3.935 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.043 -3.189 -4.454 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -0.715 -3.922 -2.978 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.986 -6.741 -4.094 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -2.230 -5.897 -3.143 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.637 -6.576 -4.737 1.00 0.00 H new ATOM 373 N ARG A 22 -5.028 -4.113 -4.463 1.00 0.00 N ATOM 374 CA ARG A 22 -6.346 -4.803 -4.550 1.00 0.00 C ATOM 375 C ARG A 22 -7.472 -3.837 -4.177 1.00 0.00 C ATOM 376 O ARG A 22 -7.386 -3.121 -3.200 1.00 0.00 O ATOM 377 CB ARG A 22 -6.262 -5.946 -3.540 1.00 0.00 C ATOM 378 CG ARG A 22 -7.401 -6.935 -3.791 1.00 0.00 C ATOM 379 CD ARG A 22 -6.826 -8.257 -4.306 1.00 0.00 C ATOM 380 NE ARG A 22 -7.715 -8.649 -5.434 1.00 0.00 N ATOM 381 CZ ARG A 22 -7.505 -8.168 -6.628 1.00 0.00 C ATOM 382 NH1 ARG A 22 -6.317 -8.242 -7.162 1.00 0.00 N ATOM 383 NH2 ARG A 22 -8.484 -7.611 -7.289 1.00 0.00 N ATOM 0 H ARG A 22 -5.028 -3.249 -3.920 1.00 0.00 H new ATOM 0 HA ARG A 22 -6.558 -5.165 -5.556 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -5.301 -6.453 -3.627 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -6.324 -5.554 -2.525 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -7.960 -7.103 -2.870 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -8.101 -6.523 -4.518 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -5.795 -8.136 -4.639 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -6.821 -9.017 -3.524 1.00 0.00 H new ATOM 0 HE ARG A 22 -8.489 -9.294 -5.273 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -5.552 -8.676 -6.646 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -6.153 -7.866 -8.096 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -9.413 -7.552 -6.871 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -8.320 -7.235 -8.223 1.00 0.00 H new ATOM 397 N ARG A 23 -8.528 -3.809 -4.939 1.00 0.00 N ATOM 398 CA ARG A 23 -9.648 -2.892 -4.615 1.00 0.00 C ATOM 399 C ARG A 23 -10.847 -3.687 -4.096 1.00 0.00 C ATOM 400 O ARG A 23 -11.946 -3.578 -4.604 1.00 0.00 O ATOM 401 CB ARG A 23 -9.981 -2.217 -5.941 1.00 0.00 C ATOM 402 CG ARG A 23 -8.736 -1.510 -6.479 1.00 0.00 C ATOM 403 CD ARG A 23 -9.119 -0.643 -7.681 1.00 0.00 C ATOM 404 NE ARG A 23 -8.047 -0.885 -8.686 1.00 0.00 N ATOM 405 CZ ARG A 23 -7.917 -2.063 -9.230 1.00 0.00 C ATOM 406 NH1 ARG A 23 -8.889 -2.929 -9.151 1.00 0.00 N ATOM 407 NH2 ARG A 23 -6.815 -2.376 -9.854 1.00 0.00 N ATOM 0 H ARG A 23 -8.662 -4.383 -5.772 1.00 0.00 H new ATOM 0 HA ARG A 23 -9.392 -2.171 -3.839 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -10.332 -2.957 -6.660 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -10.789 -1.499 -5.803 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -8.290 -0.892 -5.699 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -7.986 -2.245 -6.772 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -10.098 -0.921 -8.073 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -9.173 0.411 -7.407 1.00 0.00 H new ATOM 0 HE ARG A 23 -7.414 -0.129 -8.949 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -9.751 -2.685 -8.664 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -8.787 -3.850 -9.577 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -6.054 -1.699 -9.917 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -6.714 -3.298 -10.279 1.00 0.00 H new ATOM 421 N ALA A 24 -10.643 -4.488 -3.087 1.00 0.00 N ATOM 422 CA ALA A 24 -11.769 -5.293 -2.533 1.00 0.00 C ATOM 423 C ALA A 24 -12.741 -4.389 -1.770 1.00 0.00 C ATOM 424 O ALA A 24 -12.517 -4.047 -0.626 1.00 0.00 O ATOM 425 CB ALA A 24 -11.110 -6.294 -1.582 1.00 0.00 C ATOM 0 H ALA A 24 -9.745 -4.620 -2.622 1.00 0.00 H new ATOM 0 HA ALA A 24 -12.344 -5.790 -3.314 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -11.875 -6.926 -1.132 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -10.407 -6.915 -2.137 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -10.577 -5.755 -0.798 1.00 0.00 H new