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= -0.256 K(o=-0.26,f=-2.3!) 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 40:sc= -1.39! USER MOD Single : A 19 THR OG1 : rot 180:sc= 0.198 USER MOD ----------------------------------------------------------------- ATOM 45 N CYS A 3 -7.707 -2.340 0.637 1.00 0.00 N ATOM 46 CA CYS A 3 -6.907 -3.169 -0.309 1.00 0.00 C ATOM 47 C CYS A 3 -6.783 -4.599 0.206 1.00 0.00 C ATOM 48 O CYS A 3 -7.575 -5.059 1.003 1.00 0.00 O ATOM 49 CB CYS A 3 -5.533 -2.508 -0.359 1.00 0.00 C ATOM 50 SG CYS A 3 -4.839 -2.697 -2.018 1.00 0.00 S ATOM 0 HA CYS A 3 -7.373 -3.223 -1.293 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.616 -1.451 -0.105 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.871 -2.962 0.378 1.00 0.00 H new ATOM 55 N ARG A 4 -5.792 -5.304 -0.254 1.00 0.00 N ATOM 56 CA ARG A 4 -5.606 -6.714 0.196 1.00 0.00 C ATOM 57 C ARG A 4 -4.132 -7.132 0.107 1.00 0.00 C ATOM 58 O ARG A 4 -3.659 -7.925 0.897 1.00 0.00 O ATOM 59 CB ARG A 4 -6.465 -7.543 -0.764 1.00 0.00 C ATOM 60 CG ARG A 4 -5.980 -8.996 -0.785 1.00 0.00 C ATOM 61 CD ARG A 4 -4.804 -9.125 -1.758 1.00 0.00 C ATOM 62 NE ARG A 4 -4.937 -10.487 -2.342 1.00 0.00 N ATOM 63 CZ ARG A 4 -5.008 -11.529 -1.560 1.00 0.00 C ATOM 64 NH1 ARG A 4 -3.925 -12.007 -1.010 1.00 0.00 N ATOM 65 NH2 ARG A 4 -6.162 -12.095 -1.329 1.00 0.00 N ATOM 0 H ARG A 4 -5.100 -4.967 -0.923 1.00 0.00 H new ATOM 0 HA ARG A 4 -5.896 -6.853 1.237 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -7.510 -7.505 -0.455 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -6.414 -7.120 -1.767 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -5.674 -9.304 0.215 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -6.791 -9.658 -1.088 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -4.845 -8.358 -2.531 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -3.851 -9.007 -1.243 1.00 0.00 H new ATOM 0 HE ARG A 4 -4.973 -10.606 -3.354 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -3.023 -11.566 -1.192 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -3.980 -12.822 -0.399 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -7.008 -11.722 -1.760 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -6.217 -12.910 -0.718 1.00 0.00 H new ATOM 79 N ARG A 5 -3.404 -6.627 -0.852 1.00 0.00 N ATOM 80 CA ARG A 5 -1.972 -7.033 -0.978 1.00 0.00 C ATOM 81 C ARG A 5 -1.068 -5.828 -1.255 1.00 0.00 C ATOM 82 O ARG A 5 -0.665 -5.590 -2.375 1.00 0.00 O ATOM 83 CB ARG A 5 -1.943 -8.002 -2.160 1.00 0.00 C ATOM 84 CG ARG A 5 -1.571 -9.401 -1.666 1.00 0.00 C ATOM 85 CD ARG A 5 -0.050 -9.514 -1.547 1.00 0.00 C ATOM 86 NE ARG A 5 0.178 -10.415 -0.384 1.00 0.00 N ATOM 87 CZ ARG A 5 -0.389 -11.590 -0.348 1.00 0.00 C ATOM 88 NH1 ARG A 5 -0.327 -12.377 -1.387 1.00 0.00 N ATOM 89 NH2 ARG A 5 -1.020 -11.977 0.727 1.00 0.00 N ATOM 0 H ARG A 5 -3.733 -5.958 -1.548 1.00 0.00 H new ATOM 0 HA ARG A 5 -1.602 -7.483 -0.057 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -2.917 -8.025 -2.649 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -1.221 -7.664 -2.903 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -2.037 -9.592 -0.699 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -1.949 -10.154 -2.357 1.00 0.00 H new ATOM 0 HD2 ARG A 5 0.388 -9.925 -2.457 1.00 0.00 H new ATOM 0 HD3 ARG A 5 0.407 -8.538 -1.386 1.00 0.00 H new ATOM 0 HE ARG A 5 0.777 -10.114 0.385 1.00 0.00 H new ATOM 0 HH11 ARG A 5 0.165 -12.074 -2.228 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -0.770 -13.295 -1.358 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -1.070 -11.361 1.539 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -1.463 -12.895 0.755 1.00 0.00 H new ATOM 103 N TRP A 6 -0.729 -5.077 -0.243 1.00 0.00 N ATOM 104 CA TRP A 6 0.161 -3.912 -0.454 1.00 0.00 C ATOM 105 C TRP A 6 1.557 -4.396 -0.861 1.00 0.00 C ATOM 106 O TRP A 6 2.365 -4.755 -0.028 1.00 0.00 O ATOM 107 CB TRP A 6 0.201 -3.215 0.904 1.00 0.00 C ATOM 108 CG TRP A 6 -1.153 -2.697 1.207 1.00 0.00 C ATOM 109 CD1 TRP A 6 -2.178 -3.428 1.667 1.00 0.00 C ATOM 110 CD2 TRP A 6 -1.640 -1.344 1.064 1.00 0.00 C ATOM 111 NE1 TRP A 6 -3.278 -2.606 1.815 1.00 0.00 N ATOM 112 CE2 TRP A 6 -2.992 -1.304 1.457 1.00 0.00 C ATOM 113 CE3 TRP A 6 -1.032 -0.166 0.633 1.00 0.00 C ATOM 114 CZ2 TRP A 6 -3.725 -0.116 1.423 1.00 0.00 C ATOM 115 CZ3 TRP A 6 -1.758 1.036 0.594 1.00 0.00 C ATOM 116 CH2 TRP A 6 -3.104 1.060 0.989 1.00 0.00 C ATOM 0 H TRP A 6 -1.033 -5.224 0.720 1.00 0.00 H new ATOM 0 HA TRP A 6 -0.186 -3.246 -1.244 1.00 0.00 H new ATOM 0 HB2 TRP A 6 0.522 -3.912 1.678 1.00 0.00 H new ATOM 0 HB3 TRP A 6 0.924 -2.399 0.890 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -2.149 -4.485 1.886 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -4.189 -2.922 2.148 1.00 0.00 H new ATOM 0 HE3 TRP A 6 0.004 -0.177 0.327 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -4.761 -0.105 1.729 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -1.279 1.944 0.259 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -3.660 1.985 0.958 1.00 0.00 H new ATOM 127 N GLN A 7 1.846 -4.415 -2.132 1.00 0.00 N ATOM 128 CA GLN A 7 3.189 -4.886 -2.581 1.00 0.00 C ATOM 129 C GLN A 7 4.207 -3.742 -2.510 1.00 0.00 C ATOM 130 O GLN A 7 4.225 -2.861 -3.347 1.00 0.00 O ATOM 131 CB GLN A 7 2.980 -5.344 -4.027 1.00 0.00 C ATOM 132 CG GLN A 7 4.328 -5.404 -4.752 1.00 0.00 C ATOM 133 CD GLN A 7 4.285 -6.498 -5.820 1.00 0.00 C ATOM 134 OE1 GLN A 7 3.561 -7.465 -5.688 1.00 0.00 O ATOM 135 NE2 GLN A 7 5.035 -6.386 -6.882 1.00 0.00 N ATOM 0 H GLN A 7 1.214 -4.126 -2.878 1.00 0.00 H new ATOM 0 HA GLN A 7 3.580 -5.687 -1.954 1.00 0.00 H new ATOM 0 HB2 GLN A 7 2.504 -6.325 -4.042 1.00 0.00 H new ATOM 0 HB3 GLN A 7 2.310 -4.656 -4.543 1.00 0.00 H new ATOM 0 HG2 GLN A 7 4.549 -4.441 -5.212 1.00 0.00 H new ATOM 0 HG3 GLN A 7 5.127 -5.608 -4.040 1.00 0.00 H new ATOM 0 HE21 GLN A 7 5.643 -5.575 -6.994 1.00 0.00 H new ATOM 0 HE22 GLN A 7 5.013 -7.110 -7.600 1.00 0.00 H new ATOM 144 N TRP A 8 5.056 -3.750 -1.516 1.00 0.00 N ATOM 145 CA TRP A 8 6.072 -2.667 -1.392 1.00 0.00 C ATOM 146 C TRP A 8 6.682 -2.350 -2.756 1.00 0.00 C ATOM 147 O TRP A 8 7.485 -3.099 -3.277 1.00 0.00 O ATOM 148 CB TRP A 8 7.128 -3.222 -0.448 1.00 0.00 C ATOM 149 CG TRP A 8 6.699 -2.951 0.953 1.00 0.00 C ATOM 150 CD1 TRP A 8 6.218 -3.876 1.796 1.00 0.00 C ATOM 151 CD2 TRP A 8 6.686 -1.692 1.678 1.00 0.00 C ATOM 152 NE1 TRP A 8 5.918 -3.274 3.002 1.00 0.00 N ATOM 153 CE2 TRP A 8 6.191 -1.924 2.979 1.00 0.00 C ATOM 154 CE3 TRP A 8 7.057 -0.389 1.333 1.00 0.00 C ATOM 155 CZ2 TRP A 8 6.068 -0.893 3.910 1.00 0.00 C ATOM 156 CZ3 TRP A 8 6.936 0.657 2.264 1.00 0.00 C ATOM 157 CH2 TRP A 8 6.442 0.405 3.551 1.00 0.00 C ATOM 0 H TRP A 8 5.089 -4.461 -0.785 1.00 0.00 H new ATOM 0 HA TRP A 8 5.640 -1.739 -1.019 1.00 0.00 H new ATOM 0 HB2 TRP A 8 7.252 -4.293 -0.606 1.00 0.00 H new ATOM 0 HB3 TRP A 8 8.094 -2.757 -0.645 1.00 0.00 H new ATOM 0 HD1 TRP A 8 6.086 -4.924 1.568 1.00 0.00 H new ATOM 0 HE1 TRP A 8 5.541 -3.768 3.811 1.00 0.00 H new ATOM 0 HE3 TRP A 8 7.439 -0.185 0.344 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 5.687 -1.096 4.900 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 7.225 1.660 1.986 1.00 0.00 H new ATOM 0 HH2 TRP A 8 6.351 1.212 4.263 1.00 0.00 H new ATOM 168 N ARG A 9 6.313 -1.244 -3.337 1.00 0.00 N ATOM 169 CA ARG A 9 6.878 -0.880 -4.665 1.00 0.00 C ATOM 170 C ARG A 9 8.277 -0.291 -4.485 1.00 0.00 C ATOM 171 O ARG A 9 8.770 -0.168 -3.381 1.00 0.00 O ATOM 172 CB ARG A 9 5.922 0.171 -5.226 1.00 0.00 C ATOM 173 CG ARG A 9 4.595 -0.490 -5.599 1.00 0.00 C ATOM 174 CD ARG A 9 3.917 0.313 -6.711 1.00 0.00 C ATOM 175 NE ARG A 9 3.475 -0.703 -7.705 1.00 0.00 N ATOM 176 CZ ARG A 9 3.241 -0.351 -8.939 1.00 0.00 C ATOM 177 NH1 ARG A 9 4.208 0.124 -9.676 1.00 0.00 N ATOM 178 NH2 ARG A 9 2.041 -0.472 -9.437 1.00 0.00 N ATOM 0 H ARG A 9 5.645 -0.577 -2.950 1.00 0.00 H new ATOM 0 HA ARG A 9 6.971 -1.738 -5.331 1.00 0.00 H new ATOM 0 HB2 ARG A 9 5.754 0.956 -4.488 1.00 0.00 H new ATOM 0 HB3 ARG A 9 6.362 0.647 -6.103 1.00 0.00 H new ATOM 0 HG2 ARG A 9 4.767 -1.514 -5.929 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.945 -0.542 -4.726 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.071 0.883 -6.327 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.607 1.029 -7.158 1.00 0.00 H new ATOM 0 HE ARG A 9 3.355 -1.675 -7.421 1.00 0.00 H new ATOM 0 HH11 ARG A 9 5.146 0.220 -9.287 1.00 0.00 H new ATOM 0 HH12 ARG A 9 4.026 0.399 -10.641 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.285 -0.842 -8.861 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.859 -0.196 -10.402 1.00 0.00 H new ATOM 192 N MET A 10 8.923 0.072 -5.556 1.00 0.00 N ATOM 193 CA MET A 10 10.289 0.649 -5.432 1.00 0.00 C ATOM 194 C MET A 10 10.201 2.101 -4.965 1.00 0.00 C ATOM 195 O MET A 10 9.200 2.765 -5.147 1.00 0.00 O ATOM 196 CB MET A 10 10.899 0.580 -6.834 1.00 0.00 C ATOM 197 CG MET A 10 10.470 -0.714 -7.533 1.00 0.00 C ATOM 198 SD MET A 10 11.700 -1.164 -8.781 1.00 0.00 S ATOM 199 CE MET A 10 11.027 -0.167 -10.132 1.00 0.00 C ATOM 0 H MET A 10 8.566 -0.005 -6.508 1.00 0.00 H new ATOM 0 HA MET A 10 10.894 0.107 -4.705 1.00 0.00 H new ATOM 0 HB2 MET A 10 10.580 1.442 -7.420 1.00 0.00 H new ATOM 0 HB3 MET A 10 11.986 0.624 -6.768 1.00 0.00 H new ATOM 0 HG2 MET A 10 10.367 -1.517 -6.803 1.00 0.00 H new ATOM 0 HG3 MET A 10 9.494 -0.581 -8.000 1.00 0.00 H new ATOM 0 HE1 MET A 10 11.644 -0.296 -11.021 1.00 0.00 H new ATOM 0 HE2 MET A 10 10.008 -0.487 -10.348 1.00 0.00 H new ATOM 0 HE3 MET A 10 11.023 0.884 -9.842 1.00 0.00 H new ATOM 209 N LYS A 11 11.243 2.598 -4.365 1.00 0.00 N ATOM 210 CA LYS A 11 11.226 4.009 -3.885 1.00 0.00 C ATOM 211 C LYS A 11 12.657 4.529 -3.739 1.00 0.00 C ATOM 212 O LYS A 11 13.609 3.777 -3.798 1.00 0.00 O ATOM 213 CB LYS A 11 10.532 3.959 -2.524 1.00 0.00 C ATOM 214 CG LYS A 11 9.449 5.037 -2.462 1.00 0.00 C ATOM 215 CD LYS A 11 9.809 6.062 -1.385 1.00 0.00 C ATOM 216 CE LYS A 11 9.215 7.422 -1.755 1.00 0.00 C ATOM 217 NZ LYS A 11 8.793 8.021 -0.458 1.00 0.00 N ATOM 0 H LYS A 11 12.108 2.089 -4.185 1.00 0.00 H new ATOM 0 HA LYS A 11 10.712 4.676 -4.577 1.00 0.00 H new ATOM 0 HB2 LYS A 11 10.090 2.975 -2.366 1.00 0.00 H new ATOM 0 HB3 LYS A 11 11.260 4.114 -1.727 1.00 0.00 H new ATOM 0 HG2 LYS A 11 9.355 5.529 -3.430 1.00 0.00 H new ATOM 0 HG3 LYS A 11 8.483 4.584 -2.239 1.00 0.00 H new ATOM 0 HD2 LYS A 11 9.427 5.738 -0.417 1.00 0.00 H new ATOM 0 HD3 LYS A 11 10.892 6.140 -1.290 1.00 0.00 H new ATOM 0 HE2 LYS A 11 9.949 8.050 -2.260 1.00 0.00 H new ATOM 0 HE3 LYS A 11 8.369 7.312 -2.434 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 8.375 8.958 -0.628 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 8.089 7.405 -0.004 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 9.620 8.119 0.165 1.00 0.00 H new ATOM 231 N LYS A 12 12.818 5.809 -3.547 1.00 0.00 N ATOM 232 CA LYS A 12 14.192 6.368 -3.396 1.00 0.00 C ATOM 233 C LYS A 12 14.801 5.905 -2.074 1.00 0.00 C ATOM 234 O LYS A 12 14.311 4.996 -1.434 1.00 0.00 O ATOM 235 CB LYS A 12 14.023 7.889 -3.399 1.00 0.00 C ATOM 236 CG LYS A 12 12.998 8.296 -4.462 1.00 0.00 C ATOM 237 CD LYS A 12 13.475 9.565 -5.172 1.00 0.00 C ATOM 238 CE LYS A 12 13.873 10.614 -4.131 1.00 0.00 C ATOM 239 NZ LYS A 12 14.353 11.780 -4.925 1.00 0.00 N ATOM 0 H LYS A 12 12.061 6.490 -3.488 1.00 0.00 H new ATOM 0 HA LYS A 12 14.856 6.037 -4.195 1.00 0.00 H new ATOM 0 HB2 LYS A 12 13.696 8.230 -2.417 1.00 0.00 H new ATOM 0 HB3 LYS A 12 14.980 8.370 -3.601 1.00 0.00 H new ATOM 0 HG2 LYS A 12 12.867 7.490 -5.184 1.00 0.00 H new ATOM 0 HG3 LYS A 12 12.027 8.469 -3.998 1.00 0.00 H new ATOM 0 HD2 LYS A 12 14.324 9.337 -5.816 1.00 0.00 H new ATOM 0 HD3 LYS A 12 12.684 9.955 -5.813 1.00 0.00 H new ATOM 0 HE2 LYS A 12 13.026 10.887 -3.501 1.00 0.00 H new ATOM 0 HE3 LYS A 12 14.654 10.238 -3.470 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 14.644 12.542 -4.281 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 15.164 11.492 -5.510 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 13.586 12.121 -5.540 1.00 0.00 H new ATOM 289 N PRO A 16 11.096 0.976 0.742 1.00 0.00 N ATOM 290 CA PRO A 16 10.182 0.666 -0.388 1.00 0.00 C ATOM 291 C PRO A 16 8.882 1.467 -0.267 1.00 0.00 C ATOM 292 O PRO A 16 8.714 2.265 0.634 1.00 0.00 O ATOM 293 CB PRO A 16 9.921 -0.836 -0.232 1.00 0.00 C ATOM 294 CG PRO A 16 10.171 -1.128 1.213 1.00 0.00 C ATOM 295 CD PRO A 16 11.195 -0.136 1.696 1.00 0.00 C ATOM 0 HA PRO A 16 10.600 0.923 -1.361 1.00 0.00 H new ATOM 0 HB2 PRO A 16 8.899 -1.090 -0.514 1.00 0.00 H new ATOM 0 HB3 PRO A 16 10.583 -1.419 -0.872 1.00 0.00 H new ATOM 0 HG2 PRO A 16 9.249 -1.041 1.788 1.00 0.00 H new ATOM 0 HG3 PRO A 16 10.532 -2.148 1.343 1.00 0.00 H new ATOM 0 HD2 PRO A 16 10.983 0.192 2.714 1.00 0.00 H new ATOM 0 HD3 PRO A 16 12.196 -0.568 1.702 1.00 0.00 H new ATOM 303 N SER A 17 7.956 1.254 -1.166 1.00 0.00 N ATOM 304 CA SER A 17 6.661 1.994 -1.101 1.00 0.00 C ATOM 305 C SER A 17 5.491 1.019 -1.286 1.00 0.00 C ATOM 306 O SER A 17 5.134 0.668 -2.392 1.00 0.00 O ATOM 307 CB SER A 17 6.716 2.990 -2.258 1.00 0.00 C ATOM 308 OG SER A 17 6.466 4.300 -1.761 1.00 0.00 O ATOM 0 H SER A 17 8.041 0.599 -1.943 1.00 0.00 H new ATOM 0 HA SER A 17 6.515 2.492 -0.143 1.00 0.00 H new ATOM 0 HB2 SER A 17 7.693 2.952 -2.740 1.00 0.00 H new ATOM 0 HB3 SER A 17 5.976 2.728 -3.014 1.00 0.00 H new ATOM 0 HG SER A 17 6.918 4.415 -0.899 1.00 0.00 H new ATOM 314 N ILE A 18 4.894 0.579 -0.211 1.00 0.00 N ATOM 315 CA ILE A 18 3.750 -0.377 -0.327 1.00 0.00 C ATOM 316 C ILE A 18 2.478 0.366 -0.754 1.00 0.00 C ATOM 317 O ILE A 18 1.970 1.215 -0.048 1.00 0.00 O ATOM 318 CB ILE A 18 3.621 -1.016 1.073 1.00 0.00 C ATOM 319 CG1 ILE A 18 3.408 -2.523 0.921 1.00 0.00 C ATOM 320 CG2 ILE A 18 2.443 -0.425 1.851 1.00 0.00 C ATOM 321 CD1 ILE A 18 3.353 -3.173 2.304 1.00 0.00 C ATOM 0 H ILE A 18 5.147 0.839 0.742 1.00 0.00 H new ATOM 0 HA ILE A 18 3.909 -1.142 -1.087 1.00 0.00 H new ATOM 0 HB ILE A 18 4.538 -0.810 1.626 1.00 0.00 H new ATOM 0 HG12 ILE A 18 2.482 -2.717 0.379 1.00 0.00 H new ATOM 0 HG13 ILE A 18 4.218 -2.958 0.335 1.00 0.00 H new ATOM 0 HG21 ILE A 18 2.381 -0.897 2.832 1.00 0.00 H new ATOM 0 HG22 ILE A 18 2.590 0.648 1.973 1.00 0.00 H new ATOM 0 HG23 ILE A 18 1.518 -0.605 1.303 1.00 0.00 H new ATOM 0 HD11 ILE A 18 3.201 -4.247 2.196 1.00 0.00 H new ATOM 0 HD12 ILE A 18 4.290 -2.990 2.829 1.00 0.00 H new ATOM 0 HD13 ILE A 18 2.528 -2.746 2.874 1.00 0.00 H new ATOM 333 N THR A 19 1.962 0.046 -1.909 1.00 0.00 N ATOM 334 CA THR A 19 0.724 0.721 -2.388 1.00 0.00 C ATOM 335 C THR A 19 -0.451 -0.254 -2.331 1.00 0.00 C ATOM 336 O THR A 19 -0.423 -1.229 -1.611 1.00 0.00 O ATOM 337 CB THR A 19 1.018 1.123 -3.834 1.00 0.00 C ATOM 338 OG1 THR A 19 -0.087 1.846 -4.357 1.00 0.00 O ATOM 339 CG2 THR A 19 1.254 -0.131 -4.677 1.00 0.00 C ATOM 0 H THR A 19 2.346 -0.655 -2.542 1.00 0.00 H new ATOM 0 HA THR A 19 0.459 1.584 -1.777 1.00 0.00 H new ATOM 0 HB THR A 19 1.909 1.750 -3.862 1.00 0.00 H new ATOM 0 HG1 THR A 19 0.101 2.106 -5.283 1.00 0.00 H new ATOM 0 HG21 THR A 19 1.463 0.157 -5.707 1.00 0.00 H new ATOM 0 HG22 THR A 19 2.103 -0.685 -4.276 1.00 0.00 H new ATOM 0 HG23 THR A 19 0.364 -0.760 -4.650 1.00 0.00 H new ATOM 347 N CYS A 20 -1.481 -0.004 -3.087 1.00 0.00 N ATOM 348 CA CYS A 20 -2.653 -0.926 -3.070 1.00 0.00 C ATOM 349 C CYS A 20 -2.698 -1.746 -4.363 1.00 0.00 C ATOM 350 O CYS A 20 -2.712 -1.204 -5.450 1.00 0.00 O ATOM 351 CB CYS A 20 -3.870 -0.006 -2.974 1.00 0.00 C ATOM 352 SG CYS A 20 -5.378 -1.003 -2.975 1.00 0.00 S ATOM 0 H CYS A 20 -1.564 0.796 -3.715 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.612 -1.638 -2.246 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.817 0.592 -2.064 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.881 0.690 -3.813 1.00 0.00 H new ATOM 357 N VAL A 21 -2.720 -3.050 -4.259 1.00 0.00 N ATOM 358 CA VAL A 21 -2.764 -3.887 -5.496 1.00 0.00 C ATOM 359 C VAL A 21 -4.047 -4.712 -5.526 1.00 0.00 C ATOM 360 O VAL A 21 -4.118 -5.767 -6.124 1.00 0.00 O ATOM 361 CB VAL A 21 -1.517 -4.791 -5.442 1.00 0.00 C ATOM 362 CG1 VAL A 21 -0.353 -4.045 -4.785 1.00 0.00 C ATOM 363 CG2 VAL A 21 -1.811 -6.053 -4.626 1.00 0.00 C ATOM 0 H VAL A 21 -2.710 -3.568 -3.380 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.761 -3.279 -6.400 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.252 -5.066 -6.463 1.00 0.00 H new ATOM 0 HG11 VAL A 21 0.523 -4.693 -4.752 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.121 -3.151 -5.364 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -0.631 -3.759 -3.771 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.922 -6.682 -4.596 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -2.091 -5.773 -3.611 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.630 -6.604 -5.090 1.00 0.00 H new ATOM 373 N ARG A 22 -5.056 -4.222 -4.885 1.00 0.00 N ATOM 374 CA ARG A 22 -6.360 -4.945 -4.857 1.00 0.00 C ATOM 375 C ARG A 22 -7.479 -3.995 -4.428 1.00 0.00 C ATOM 376 O ARG A 22 -7.718 -3.799 -3.253 1.00 0.00 O ATOM 377 CB ARG A 22 -6.179 -6.061 -3.829 1.00 0.00 C ATOM 378 CG ARG A 22 -7.397 -6.987 -3.866 1.00 0.00 C ATOM 379 CD ARG A 22 -6.952 -8.404 -4.234 1.00 0.00 C ATOM 380 NE ARG A 22 -8.211 -9.131 -4.555 1.00 0.00 N ATOM 381 CZ ARG A 22 -8.419 -9.573 -5.765 1.00 0.00 C ATOM 382 NH1 ARG A 22 -8.894 -8.772 -6.680 1.00 0.00 N ATOM 383 NH2 ARG A 22 -8.152 -10.815 -6.061 1.00 0.00 N ATOM 0 H ARG A 22 -5.041 -3.341 -4.370 1.00 0.00 H new ATOM 0 HA ARG A 22 -6.634 -5.339 -5.836 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -5.272 -6.626 -4.045 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -6.061 -5.637 -2.832 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -7.893 -6.991 -2.896 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -8.122 -6.622 -4.593 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -6.273 -8.396 -5.086 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -6.422 -8.878 -3.408 1.00 0.00 H new ATOM 0 HE ARG A 22 -8.911 -9.284 -3.829 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -9.103 -7.801 -6.449 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -9.057 -9.118 -7.626 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -7.781 -11.441 -5.347 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -8.315 -11.160 -7.007 1.00 0.00 H new ATOM 397 N ARG A 23 -8.168 -3.401 -5.361 1.00 0.00 N ATOM 398 CA ARG A 23 -9.265 -2.468 -4.984 1.00 0.00 C ATOM 399 C ARG A 23 -10.520 -3.259 -4.610 1.00 0.00 C ATOM 400 O ARG A 23 -11.556 -3.133 -5.233 1.00 0.00 O ATOM 401 CB ARG A 23 -9.509 -1.623 -6.232 1.00 0.00 C ATOM 402 CG ARG A 23 -8.275 -0.764 -6.514 1.00 0.00 C ATOM 403 CD ARG A 23 -8.523 0.095 -7.757 1.00 0.00 C ATOM 404 NE ARG A 23 -9.440 1.175 -7.299 1.00 0.00 N ATOM 405 CZ ARG A 23 -9.477 2.314 -7.937 1.00 0.00 C ATOM 406 NH1 ARG A 23 -10.153 2.417 -9.048 1.00 0.00 N ATOM 407 NH2 ARG A 23 -8.837 3.348 -7.464 1.00 0.00 N ATOM 0 H ARG A 23 -8.020 -3.520 -6.363 1.00 0.00 H new ATOM 0 HA ARG A 23 -9.011 -1.852 -4.122 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -9.720 -2.268 -7.085 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -10.383 -0.988 -6.089 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -8.059 -0.127 -5.656 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -7.403 -1.400 -6.667 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -7.591 0.506 -8.146 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -8.972 -0.491 -8.559 1.00 0.00 H new ATOM 0 HE ARG A 23 -10.039 1.025 -6.487 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -10.652 1.608 -9.418 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -10.182 3.306 -9.547 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -8.308 3.267 -6.596 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -8.866 4.237 -7.962 1.00 0.00 H new ATOM 421 N ALA A 24 -10.434 -4.073 -3.594 1.00 0.00 N ATOM 422 CA ALA A 24 -11.619 -4.875 -3.174 1.00 0.00 C ATOM 423 C ALA A 24 -12.602 -3.996 -2.395 1.00 0.00 C ATOM 424 O ALA A 24 -12.414 -3.725 -1.225 1.00 0.00 O ATOM 425 CB ALA A 24 -11.052 -5.974 -2.275 1.00 0.00 C ATOM 0 H ALA A 24 -9.593 -4.218 -3.035 1.00 0.00 H new ATOM 0 HA ALA A 24 -12.165 -5.285 -4.024 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -11.864 -6.611 -1.923 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -10.339 -6.574 -2.840 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -10.549 -5.522 -1.421 1.00 0.00 H new