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 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+ -152:sc= -0.0392 (180deg=-0.873) USER MOD Single : A 12 LYS NZ :NH3+ -152:sc= -0.525 (180deg=-1.39) USER MOD Single : A 17 SER OG : rot -140:sc= -4.09! USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 45 N CYS A 3 -7.837 -1.769 1.078 1.00 0.00 N ATOM 46 CA CYS A 3 -6.913 -2.636 0.293 1.00 0.00 C ATOM 47 C CYS A 3 -6.565 -3.895 1.079 1.00 0.00 C ATOM 48 O CYS A 3 -7.258 -4.281 2.000 1.00 0.00 O ATOM 49 CB CYS A 3 -5.660 -1.793 0.071 1.00 0.00 C ATOM 50 SG CYS A 3 -5.048 -2.059 -1.610 1.00 0.00 S ATOM 0 HA CYS A 3 -7.362 -2.959 -0.646 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.886 -0.738 0.225 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.893 -2.064 0.796 1.00 0.00 H new ATOM 55 N ARG A 4 -5.494 -4.536 0.718 1.00 0.00 N ATOM 56 CA ARG A 4 -5.091 -5.778 1.439 1.00 0.00 C ATOM 57 C ARG A 4 -3.742 -6.294 0.927 1.00 0.00 C ATOM 58 O ARG A 4 -2.782 -6.392 1.664 1.00 0.00 O ATOM 59 CB ARG A 4 -6.203 -6.784 1.135 1.00 0.00 C ATOM 60 CG ARG A 4 -5.714 -8.205 1.433 1.00 0.00 C ATOM 61 CD ARG A 4 -5.110 -8.814 0.165 1.00 0.00 C ATOM 62 NE ARG A 4 -5.539 -10.240 0.182 1.00 0.00 N ATOM 63 CZ ARG A 4 -6.075 -10.774 -0.882 1.00 0.00 C ATOM 64 NH1 ARG A 4 -7.347 -10.610 -1.123 1.00 0.00 N ATOM 65 NH2 ARG A 4 -5.340 -11.471 -1.703 1.00 0.00 N ATOM 0 H ARG A 4 -4.877 -4.257 -0.045 1.00 0.00 H new ATOM 0 HA ARG A 4 -4.968 -5.608 2.509 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -7.084 -6.559 1.737 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -6.502 -6.704 0.090 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -4.970 -8.185 2.230 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -6.542 -8.820 1.785 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -5.470 -8.304 -0.728 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -4.023 -8.728 0.165 1.00 0.00 H new ATOM 0 HE ARG A 4 -5.414 -10.800 1.025 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -7.922 -10.065 -0.480 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -7.767 -11.027 -1.954 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -4.346 -11.599 -1.514 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -5.759 -11.888 -2.534 1.00 0.00 H new ATOM 79 N ARG A 5 -3.671 -6.642 -0.326 1.00 0.00 N ATOM 80 CA ARG A 5 -2.394 -7.174 -0.883 1.00 0.00 C ATOM 81 C ARG A 5 -1.477 -6.036 -1.330 1.00 0.00 C ATOM 82 O ARG A 5 -1.005 -6.017 -2.448 1.00 0.00 O ATOM 83 CB ARG A 5 -2.811 -8.026 -2.083 1.00 0.00 C ATOM 84 CG ARG A 5 -1.945 -9.286 -2.142 1.00 0.00 C ATOM 85 CD ARG A 5 -0.563 -8.932 -2.699 1.00 0.00 C ATOM 86 NE ARG A 5 -0.748 -8.872 -4.175 1.00 0.00 N ATOM 87 CZ ARG A 5 0.251 -9.145 -4.970 1.00 0.00 C ATOM 88 NH1 ARG A 5 1.467 -8.826 -4.621 1.00 0.00 N ATOM 89 NH2 ARG A 5 0.033 -9.736 -6.113 1.00 0.00 N ATOM 0 H ARG A 5 -4.442 -6.582 -0.991 1.00 0.00 H new ATOM 0 HA ARG A 5 -1.837 -7.747 -0.142 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -3.863 -8.299 -2.000 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -2.702 -7.454 -3.004 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -1.847 -9.720 -1.147 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -2.421 -10.038 -2.772 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -0.211 -7.978 -2.306 1.00 0.00 H new ATOM 0 HD3 ARG A 5 0.178 -9.683 -2.424 1.00 0.00 H new ATOM 0 HE ARG A 5 -1.655 -8.618 -4.565 1.00 0.00 H new ATOM 0 HH11 ARG A 5 1.637 -8.364 -3.728 1.00 0.00 H new ATOM 0 HH12 ARG A 5 2.248 -9.039 -5.241 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -0.918 -9.985 -6.385 1.00 0.00 H new ATOM 0 HH22 ARG A 5 0.814 -9.949 -6.734 1.00 0.00 H new ATOM 103 N TRP A 6 -1.214 -5.096 -0.464 1.00 0.00 N ATOM 104 CA TRP A 6 -0.322 -3.966 -0.833 1.00 0.00 C ATOM 105 C TRP A 6 0.935 -4.491 -1.533 1.00 0.00 C ATOM 106 O TRP A 6 1.143 -5.684 -1.644 1.00 0.00 O ATOM 107 CB TRP A 6 0.042 -3.309 0.494 1.00 0.00 C ATOM 108 CG TRP A 6 -1.170 -2.656 1.061 1.00 0.00 C ATOM 109 CD1 TRP A 6 -2.151 -3.283 1.735 1.00 0.00 C ATOM 110 CD2 TRP A 6 -1.536 -1.257 1.010 1.00 0.00 C ATOM 111 NE1 TRP A 6 -3.112 -2.355 2.088 1.00 0.00 N ATOM 112 CE2 TRP A 6 -2.774 -1.085 1.666 1.00 0.00 C ATOM 113 CE3 TRP A 6 -0.916 -0.135 0.455 1.00 0.00 C ATOM 114 CZ2 TRP A 6 -3.378 0.168 1.769 1.00 0.00 C ATOM 115 CZ3 TRP A 6 -1.513 1.132 0.553 1.00 0.00 C ATOM 116 CH2 TRP A 6 -2.744 1.283 1.210 1.00 0.00 C ATOM 0 H TRP A 6 -1.581 -5.064 0.487 1.00 0.00 H new ATOM 0 HA TRP A 6 -0.799 -3.267 -1.520 1.00 0.00 H new ATOM 0 HB2 TRP A 6 0.428 -4.054 1.189 1.00 0.00 H new ATOM 0 HB3 TRP A 6 0.832 -2.572 0.345 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -2.182 -4.338 1.963 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -3.966 -2.581 2.598 1.00 0.00 H new ATOM 0 HE3 TRP A 6 0.031 -0.243 -0.054 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -4.326 0.276 2.275 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -1.024 1.993 0.122 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -3.201 2.259 1.284 1.00 0.00 H new ATOM 127 N GLN A 7 1.780 -3.616 -2.004 1.00 0.00 N ATOM 128 CA GLN A 7 3.020 -4.082 -2.693 1.00 0.00 C ATOM 129 C GLN A 7 4.148 -3.060 -2.520 1.00 0.00 C ATOM 130 O GLN A 7 4.271 -2.125 -3.285 1.00 0.00 O ATOM 131 CB GLN A 7 2.627 -4.206 -4.166 1.00 0.00 C ATOM 132 CG GLN A 7 3.890 -4.301 -5.026 1.00 0.00 C ATOM 133 CD GLN A 7 3.561 -5.017 -6.338 1.00 0.00 C ATOM 134 OE1 GLN A 7 3.487 -6.230 -6.379 1.00 0.00 O ATOM 135 NE2 GLN A 7 3.360 -4.314 -7.419 1.00 0.00 N ATOM 0 H GLN A 7 1.668 -2.604 -1.943 1.00 0.00 H new ATOM 0 HA GLN A 7 3.388 -5.024 -2.286 1.00 0.00 H new ATOM 0 HB2 GLN A 7 2.006 -5.089 -4.314 1.00 0.00 H new ATOM 0 HB3 GLN A 7 2.032 -3.344 -4.468 1.00 0.00 H new ATOM 0 HG2 GLN A 7 4.279 -3.304 -5.231 1.00 0.00 H new ATOM 0 HG3 GLN A 7 4.669 -4.843 -4.489 1.00 0.00 H new ATOM 0 HE21 GLN A 7 3.422 -3.296 -7.385 1.00 0.00 H new ATOM 0 HE22 GLN A 7 3.141 -4.782 -8.298 1.00 0.00 H new ATOM 144 N TRP A 8 4.976 -3.233 -1.523 1.00 0.00 N ATOM 145 CA TRP A 8 6.096 -2.273 -1.311 1.00 0.00 C ATOM 146 C TRP A 8 6.758 -1.938 -2.649 1.00 0.00 C ATOM 147 O TRP A 8 7.635 -2.643 -3.110 1.00 0.00 O ATOM 148 CB TRP A 8 7.079 -3.004 -0.404 1.00 0.00 C ATOM 149 CG TRP A 8 6.705 -2.750 1.017 1.00 0.00 C ATOM 150 CD1 TRP A 8 6.168 -3.665 1.839 1.00 0.00 C ATOM 151 CD2 TRP A 8 6.820 -1.523 1.790 1.00 0.00 C ATOM 152 NE1 TRP A 8 5.946 -3.086 3.071 1.00 0.00 N ATOM 153 CE2 TRP A 8 6.333 -1.764 3.093 1.00 0.00 C ATOM 154 CE3 TRP A 8 7.296 -0.242 1.489 1.00 0.00 C ATOM 155 CZ2 TRP A 8 6.318 -0.764 4.067 1.00 0.00 C ATOM 156 CZ3 TRP A 8 7.285 0.771 2.462 1.00 0.00 C ATOM 157 CH2 TRP A 8 6.798 0.509 3.750 1.00 0.00 C ATOM 0 H TRP A 8 4.924 -3.996 -0.848 1.00 0.00 H new ATOM 0 HA TRP A 8 5.758 -1.334 -0.873 1.00 0.00 H new ATOM 0 HB2 TRP A 8 7.061 -4.074 -0.613 1.00 0.00 H new ATOM 0 HB3 TRP A 8 8.095 -2.659 -0.594 1.00 0.00 H new ATOM 0 HD1 TRP A 8 5.946 -4.689 1.578 1.00 0.00 H new ATOM 0 HE1 TRP A 8 5.544 -3.577 3.869 1.00 0.00 H new ATOM 0 HE3 TRP A 8 7.675 -0.030 0.500 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 5.939 -0.973 5.056 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 7.653 1.756 2.217 1.00 0.00 H new ATOM 0 HH2 TRP A 8 6.794 1.290 4.496 1.00 0.00 H new ATOM 168 N ARG A 9 6.351 -0.873 -3.278 1.00 0.00 N ATOM 169 CA ARG A 9 6.963 -0.504 -4.584 1.00 0.00 C ATOM 170 C ARG A 9 8.316 0.166 -4.351 1.00 0.00 C ATOM 171 O ARG A 9 8.835 0.172 -3.252 1.00 0.00 O ATOM 172 CB ARG A 9 5.982 0.480 -5.219 1.00 0.00 C ATOM 173 CG ARG A 9 4.977 -0.286 -6.082 1.00 0.00 C ATOM 174 CD ARG A 9 4.358 0.664 -7.110 1.00 0.00 C ATOM 175 NE ARG A 9 5.383 0.792 -8.182 1.00 0.00 N ATOM 176 CZ ARG A 9 5.088 0.464 -9.410 1.00 0.00 C ATOM 177 NH1 ARG A 9 5.220 -0.772 -9.805 1.00 0.00 N ATOM 178 NH2 ARG A 9 4.660 1.374 -10.243 1.00 0.00 N ATOM 0 H ARG A 9 5.622 -0.242 -2.945 1.00 0.00 H new ATOM 0 HA ARG A 9 7.137 -1.371 -5.222 1.00 0.00 H new ATOM 0 HB2 ARG A 9 5.459 1.040 -4.444 1.00 0.00 H new ATOM 0 HB3 ARG A 9 6.521 1.206 -5.828 1.00 0.00 H new ATOM 0 HG2 ARG A 9 5.473 -1.114 -6.589 1.00 0.00 H new ATOM 0 HG3 ARG A 9 4.197 -0.718 -5.454 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.423 0.265 -7.503 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.129 1.632 -6.665 1.00 0.00 H new ATOM 0 HE ARG A 9 6.316 1.136 -7.956 1.00 0.00 H new ATOM 0 HH11 ARG A 9 5.554 -1.483 -9.154 1.00 0.00 H new ATOM 0 HH12 ARG A 9 4.989 -1.028 -10.765 1.00 0.00 H new ATOM 0 HH21 ARG A 9 4.557 2.340 -9.934 1.00 0.00 H new ATOM 0 HH22 ARG A 9 4.429 1.118 -11.203 1.00 0.00 H new ATOM 192 N MET A 10 8.896 0.724 -5.373 1.00 0.00 N ATOM 193 CA MET A 10 10.220 1.385 -5.201 1.00 0.00 C ATOM 194 C MET A 10 10.035 2.803 -4.661 1.00 0.00 C ATOM 195 O MET A 10 9.028 3.443 -4.890 1.00 0.00 O ATOM 196 CB MET A 10 10.855 1.431 -6.595 1.00 0.00 C ATOM 197 CG MET A 10 10.436 0.206 -7.416 1.00 0.00 C ATOM 198 SD MET A 10 11.821 -0.328 -8.451 1.00 0.00 S ATOM 199 CE MET A 10 12.265 -1.799 -7.498 1.00 0.00 C ATOM 0 H MET A 10 8.514 0.752 -6.318 1.00 0.00 H new ATOM 0 HA MET A 10 10.847 0.843 -4.493 1.00 0.00 H new ATOM 0 HB2 MET A 10 10.551 2.342 -7.110 1.00 0.00 H new ATOM 0 HB3 MET A 10 11.941 1.462 -6.506 1.00 0.00 H new ATOM 0 HG2 MET A 10 10.131 -0.603 -6.752 1.00 0.00 H new ATOM 0 HG3 MET A 10 9.575 0.449 -8.039 1.00 0.00 H new ATOM 0 HE1 MET A 10 13.115 -2.294 -7.968 1.00 0.00 H new ATOM 0 HE2 MET A 10 12.531 -1.508 -6.482 1.00 0.00 H new ATOM 0 HE3 MET A 10 11.417 -2.483 -7.469 1.00 0.00 H new ATOM 209 N LYS A 11 11.006 3.296 -3.950 1.00 0.00 N ATOM 210 CA LYS A 11 10.906 4.675 -3.392 1.00 0.00 C ATOM 211 C LYS A 11 12.295 5.277 -3.219 1.00 0.00 C ATOM 212 O LYS A 11 13.216 4.973 -3.952 1.00 0.00 O ATOM 213 CB LYS A 11 10.215 4.512 -2.037 1.00 0.00 C ATOM 214 CG LYS A 11 9.062 5.511 -1.930 1.00 0.00 C ATOM 215 CD LYS A 11 8.737 5.762 -0.456 1.00 0.00 C ATOM 216 CE LYS A 11 7.561 6.737 -0.350 1.00 0.00 C ATOM 217 NZ LYS A 11 8.093 8.036 -0.851 1.00 0.00 N ATOM 0 H LYS A 11 11.871 2.802 -3.729 1.00 0.00 H new ATOM 0 HA LYS A 11 10.352 5.345 -4.050 1.00 0.00 H new ATOM 0 HB2 LYS A 11 9.840 3.494 -1.928 1.00 0.00 H new ATOM 0 HB3 LYS A 11 10.929 4.677 -1.230 1.00 0.00 H new ATOM 0 HG2 LYS A 11 9.332 6.447 -2.418 1.00 0.00 H new ATOM 0 HG3 LYS A 11 8.183 5.124 -2.446 1.00 0.00 H new ATOM 0 HD2 LYS A 11 8.489 4.822 0.038 1.00 0.00 H new ATOM 0 HD3 LYS A 11 9.609 6.171 0.055 1.00 0.00 H new ATOM 0 HE2 LYS A 11 6.714 6.400 -0.947 1.00 0.00 H new ATOM 0 HE3 LYS A 11 7.211 6.824 0.679 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 7.577 8.819 -0.401 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 9.104 8.109 -0.620 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 7.969 8.087 -1.882 1.00 0.00 H new ATOM 231 N LYS A 12 12.441 6.140 -2.261 1.00 0.00 N ATOM 232 CA LYS A 12 13.767 6.790 -2.025 1.00 0.00 C ATOM 233 C LYS A 12 14.871 5.739 -1.887 1.00 0.00 C ATOM 234 O LYS A 12 14.704 4.587 -2.232 1.00 0.00 O ATOM 235 CB LYS A 12 13.624 7.573 -0.718 1.00 0.00 C ATOM 236 CG LYS A 12 12.301 8.344 -0.711 1.00 0.00 C ATOM 237 CD LYS A 12 12.569 9.816 -0.395 1.00 0.00 C ATOM 238 CE LYS A 12 12.691 10.605 -1.700 1.00 0.00 C ATOM 239 NZ LYS A 12 14.059 10.302 -2.205 1.00 0.00 N ATOM 0 H LYS A 12 11.699 6.429 -1.624 1.00 0.00 H new ATOM 0 HA LYS A 12 14.041 7.436 -2.859 1.00 0.00 H new ATOM 0 HB2 LYS A 12 13.661 6.890 0.131 1.00 0.00 H new ATOM 0 HB3 LYS A 12 14.458 8.265 -0.606 1.00 0.00 H new ATOM 0 HG2 LYS A 12 11.810 8.253 -1.680 1.00 0.00 H new ATOM 0 HG3 LYS A 12 11.624 7.919 0.031 1.00 0.00 H new ATOM 0 HD2 LYS A 12 11.760 10.221 0.213 1.00 0.00 H new ATOM 0 HD3 LYS A 12 13.485 9.913 0.188 1.00 0.00 H new ATOM 0 HE2 LYS A 12 11.929 10.302 -2.418 1.00 0.00 H new ATOM 0 HE3 LYS A 12 12.561 11.674 -1.529 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 14.403 11.101 -2.775 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 14.700 10.149 -1.400 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 14.030 9.444 -2.792 1.00 0.00 H new ATOM 289 N PRO A 16 11.235 1.135 0.111 1.00 0.00 N ATOM 290 CA PRO A 16 10.151 0.746 -0.819 1.00 0.00 C ATOM 291 C PRO A 16 8.896 1.584 -0.555 1.00 0.00 C ATOM 292 O PRO A 16 8.903 2.492 0.253 1.00 0.00 O ATOM 293 CB PRO A 16 9.915 -0.726 -0.480 1.00 0.00 C ATOM 294 CG PRO A 16 10.382 -0.898 0.937 1.00 0.00 C ATOM 295 CD PRO A 16 11.299 0.255 1.277 1.00 0.00 C ATOM 0 HA PRO A 16 10.399 0.903 -1.869 1.00 0.00 H new ATOM 0 HB2 PRO A 16 8.861 -0.986 -0.579 1.00 0.00 H new ATOM 0 HB3 PRO A 16 10.469 -1.377 -1.156 1.00 0.00 H new ATOM 0 HG2 PRO A 16 9.531 -0.920 1.617 1.00 0.00 H new ATOM 0 HG3 PRO A 16 10.906 -1.847 1.052 1.00 0.00 H new ATOM 0 HD2 PRO A 16 10.971 0.769 2.180 1.00 0.00 H new ATOM 0 HD3 PRO A 16 12.317 -0.089 1.458 1.00 0.00 H new ATOM 303 N SER A 17 7.816 1.284 -1.225 1.00 0.00 N ATOM 304 CA SER A 17 6.558 2.058 -1.006 1.00 0.00 C ATOM 305 C SER A 17 5.344 1.132 -1.120 1.00 0.00 C ATOM 306 O SER A 17 4.825 0.907 -2.194 1.00 0.00 O ATOM 307 CB SER A 17 6.537 3.106 -2.118 1.00 0.00 C ATOM 308 OG SER A 17 6.420 4.400 -1.541 1.00 0.00 O ATOM 0 H SER A 17 7.750 0.536 -1.915 1.00 0.00 H new ATOM 0 HA SER A 17 6.521 2.514 -0.017 1.00 0.00 H new ATOM 0 HB2 SER A 17 7.449 3.041 -2.712 1.00 0.00 H new ATOM 0 HB3 SER A 17 5.702 2.920 -2.794 1.00 0.00 H new ATOM 0 HG SER A 17 5.813 4.946 -2.083 1.00 0.00 H new ATOM 314 N ILE A 18 4.887 0.592 -0.022 1.00 0.00 N ATOM 315 CA ILE A 18 3.708 -0.319 -0.078 1.00 0.00 C ATOM 316 C ILE A 18 2.479 0.456 -0.576 1.00 0.00 C ATOM 317 O ILE A 18 1.974 1.341 0.086 1.00 0.00 O ATOM 318 CB ILE A 18 3.547 -0.843 1.368 1.00 0.00 C ATOM 319 CG1 ILE A 18 3.387 -2.366 1.344 1.00 0.00 C ATOM 320 CG2 ILE A 18 2.327 -0.227 2.057 1.00 0.00 C ATOM 321 CD1 ILE A 18 3.310 -2.892 2.778 1.00 0.00 C ATOM 0 H ILE A 18 5.278 0.742 0.908 1.00 0.00 H new ATOM 0 HA ILE A 18 3.830 -1.151 -0.772 1.00 0.00 H new ATOM 0 HB ILE A 18 4.439 -0.560 1.928 1.00 0.00 H new ATOM 0 HG12 ILE A 18 2.485 -2.639 0.796 1.00 0.00 H new ATOM 0 HG13 ILE A 18 4.228 -2.823 0.822 1.00 0.00 H new ATOM 0 HG21 ILE A 18 2.246 -0.618 3.071 1.00 0.00 H new ATOM 0 HG22 ILE A 18 2.439 0.857 2.094 1.00 0.00 H new ATOM 0 HG23 ILE A 18 1.427 -0.480 1.497 1.00 0.00 H new ATOM 0 HD11 ILE A 18 3.196 -3.976 2.762 1.00 0.00 H new ATOM 0 HD12 ILE A 18 4.224 -2.631 3.311 1.00 0.00 H new ATOM 0 HD13 ILE A 18 2.455 -2.445 3.284 1.00 0.00 H new ATOM 333 N THR A 19 2.008 0.139 -1.752 1.00 0.00 N ATOM 334 CA THR A 19 0.825 0.858 -2.305 1.00 0.00 C ATOM 335 C THR A 19 -0.394 -0.063 -2.314 1.00 0.00 C ATOM 336 O THR A 19 -0.297 -1.239 -2.023 1.00 0.00 O ATOM 337 CB THR A 19 1.225 1.235 -3.732 1.00 0.00 C ATOM 338 OG1 THR A 19 2.414 2.013 -3.699 1.00 0.00 O ATOM 339 CG2 THR A 19 0.102 2.043 -4.383 1.00 0.00 C ATOM 0 H THR A 19 2.393 -0.589 -2.355 1.00 0.00 H new ATOM 0 HA THR A 19 0.557 1.733 -1.712 1.00 0.00 H new ATOM 0 HB THR A 19 1.399 0.329 -4.312 1.00 0.00 H new ATOM 0 HG1 THR A 19 2.673 2.254 -4.613 1.00 0.00 H new ATOM 0 HG21 THR A 19 0.389 2.311 -5.400 1.00 0.00 H new ATOM 0 HG22 THR A 19 -0.809 1.445 -4.408 1.00 0.00 H new ATOM 0 HG23 THR A 19 -0.076 2.950 -3.805 1.00 0.00 H new ATOM 347 N CYS A 20 -1.544 0.457 -2.642 1.00 0.00 N ATOM 348 CA CYS A 20 -2.764 -0.397 -2.663 1.00 0.00 C ATOM 349 C CYS A 20 -2.804 -1.218 -3.955 1.00 0.00 C ATOM 350 O CYS A 20 -2.744 -0.684 -5.044 1.00 0.00 O ATOM 351 CB CYS A 20 -3.938 0.579 -2.605 1.00 0.00 C ATOM 352 SG CYS A 20 -5.496 -0.345 -2.581 1.00 0.00 S ATOM 0 H CYS A 20 -1.692 1.434 -2.896 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.790 -1.105 -1.834 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.861 1.204 -1.715 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.912 1.246 -3.467 1.00 0.00 H new ATOM 357 N VAL A 21 -2.897 -2.513 -3.837 1.00 0.00 N ATOM 358 CA VAL A 21 -2.933 -3.377 -5.053 1.00 0.00 C ATOM 359 C VAL A 21 -4.006 -4.461 -4.867 1.00 0.00 C ATOM 360 O VAL A 21 -3.910 -5.573 -5.343 1.00 0.00 O ATOM 361 CB VAL A 21 -1.491 -3.943 -5.190 1.00 0.00 C ATOM 362 CG1 VAL A 21 -0.763 -3.909 -3.842 1.00 0.00 C ATOM 363 CG2 VAL A 21 -1.509 -5.387 -5.693 1.00 0.00 C ATOM 0 H VAL A 21 -2.950 -3.013 -2.949 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.206 -2.849 -5.967 1.00 0.00 H new ATOM 0 HB VAL A 21 -0.968 -3.314 -5.910 1.00 0.00 H new ATOM 0 HG11 VAL A 21 0.244 -4.310 -3.962 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.704 -2.880 -3.486 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.310 -4.513 -3.118 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.487 -5.755 -5.779 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -2.061 -6.010 -4.990 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -1.992 -5.426 -6.669 1.00 0.00 H new ATOM 373 N ARG A 22 -5.052 -4.113 -4.186 1.00 0.00 N ATOM 374 CA ARG A 22 -6.163 -5.081 -3.962 1.00 0.00 C ATOM 375 C ARG A 22 -7.440 -4.332 -3.572 1.00 0.00 C ATOM 376 O ARG A 22 -7.643 -3.992 -2.424 1.00 0.00 O ATOM 377 CB ARG A 22 -5.691 -5.973 -2.813 1.00 0.00 C ATOM 378 CG ARG A 22 -6.638 -7.165 -2.672 1.00 0.00 C ATOM 379 CD ARG A 22 -6.005 -8.400 -3.318 1.00 0.00 C ATOM 380 NE ARG A 22 -6.772 -8.611 -4.577 1.00 0.00 N ATOM 381 CZ ARG A 22 -6.146 -8.680 -5.719 1.00 0.00 C ATOM 382 NH1 ARG A 22 -5.501 -9.767 -6.046 1.00 0.00 N ATOM 383 NH2 ARG A 22 -6.163 -7.662 -6.536 1.00 0.00 N ATOM 0 H ARG A 22 -5.192 -3.193 -3.769 1.00 0.00 H new ATOM 0 HA ARG A 22 -6.393 -5.661 -4.856 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -4.676 -6.322 -3.002 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -5.664 -5.404 -1.884 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -6.843 -7.357 -1.619 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -7.593 -6.942 -3.147 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -4.946 -8.240 -3.523 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -6.075 -9.268 -2.663 1.00 0.00 H new ATOM 0 HE ARG A 22 -7.787 -8.702 -4.546 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -5.487 -10.563 -5.408 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -5.012 -9.820 -6.939 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -6.666 -6.812 -6.281 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -5.673 -7.717 -7.429 1.00 0.00 H new ATOM 397 N ARG A 23 -8.299 -4.069 -4.517 1.00 0.00 N ATOM 398 CA ARG A 23 -9.556 -3.340 -4.194 1.00 0.00 C ATOM 399 C ARG A 23 -10.583 -4.298 -3.582 1.00 0.00 C ATOM 400 O ARG A 23 -11.316 -4.969 -4.282 1.00 0.00 O ATOM 401 CB ARG A 23 -10.052 -2.801 -5.536 1.00 0.00 C ATOM 402 CG ARG A 23 -10.404 -3.967 -6.462 1.00 0.00 C ATOM 403 CD ARG A 23 -10.270 -3.522 -7.919 1.00 0.00 C ATOM 404 NE ARG A 23 -10.763 -4.677 -8.720 1.00 0.00 N ATOM 405 CZ ARG A 23 -12.001 -4.706 -9.131 1.00 0.00 C ATOM 406 NH1 ARG A 23 -12.963 -4.969 -8.288 1.00 0.00 N ATOM 407 NH2 ARG A 23 -12.277 -4.473 -10.384 1.00 0.00 N ATOM 0 H ARG A 23 -8.185 -4.327 -5.497 1.00 0.00 H new ATOM 0 HA ARG A 23 -9.399 -2.543 -3.467 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -10.926 -2.168 -5.384 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -9.284 -2.179 -5.995 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -9.744 -4.812 -6.267 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -11.421 -4.306 -6.267 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -10.859 -2.626 -8.114 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -9.235 -3.283 -8.166 1.00 0.00 H new ATOM 0 HE ARG A 23 -10.132 -5.446 -8.947 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -12.747 -5.152 -7.308 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -13.931 -4.992 -8.609 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -11.525 -4.268 -11.042 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -13.245 -4.496 -10.706 1.00 0.00 H new ATOM 421 N ALA A 24 -10.640 -4.365 -2.281 1.00 0.00 N ATOM 422 CA ALA A 24 -11.618 -5.279 -1.621 1.00 0.00 C ATOM 423 C ALA A 24 -12.832 -4.486 -1.130 1.00 0.00 C ATOM 424 O ALA A 24 -12.772 -3.793 -0.135 1.00 0.00 O ATOM 425 CB ALA A 24 -10.859 -5.886 -0.442 1.00 0.00 C ATOM 0 H ALA A 24 -10.052 -3.827 -1.645 1.00 0.00 H new ATOM 0 HA ALA A 24 -11.993 -6.045 -2.300 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -11.512 -6.573 0.097 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -9.988 -6.428 -0.810 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -10.535 -5.091 0.230 1.00 0.00 H new