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) 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= 0 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 45 N CYS A 3 -8.038 -1.992 1.046 1.00 0.00 N ATOM 46 CA CYS A 3 -7.088 -2.833 0.263 1.00 0.00 C ATOM 47 C CYS A 3 -6.703 -4.079 1.053 1.00 0.00 C ATOM 48 O CYS A 3 -7.388 -4.490 1.968 1.00 0.00 O ATOM 49 CB CYS A 3 -5.863 -1.952 0.039 1.00 0.00 C ATOM 50 SG CYS A 3 -5.245 -2.202 -1.644 1.00 0.00 S ATOM 0 HA CYS A 3 -7.526 -3.173 -0.676 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.122 -0.904 0.192 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.087 -2.198 0.764 1.00 0.00 H new ATOM 55 N ARG A 4 -5.608 -4.683 0.698 1.00 0.00 N ATOM 56 CA ARG A 4 -5.167 -5.910 1.422 1.00 0.00 C ATOM 57 C ARG A 4 -3.795 -6.375 0.924 1.00 0.00 C ATOM 58 O ARG A 4 -2.828 -6.394 1.660 1.00 0.00 O ATOM 59 CB ARG A 4 -6.237 -6.957 1.104 1.00 0.00 C ATOM 60 CG ARG A 4 -5.704 -8.357 1.427 1.00 0.00 C ATOM 61 CD ARG A 4 -5.104 -8.978 0.164 1.00 0.00 C ATOM 62 NE ARG A 4 -5.500 -10.412 0.215 1.00 0.00 N ATOM 63 CZ ARG A 4 -5.350 -11.168 -0.837 1.00 0.00 C ATOM 64 NH1 ARG A 4 -4.152 -11.445 -1.277 1.00 0.00 N ATOM 65 NH2 ARG A 4 -6.396 -11.650 -1.451 1.00 0.00 N ATOM 0 H ARG A 4 -4.997 -4.383 -0.062 1.00 0.00 H new ATOM 0 HA ARG A 4 -5.063 -5.737 2.493 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -7.138 -6.758 1.684 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -6.516 -6.898 0.052 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -4.949 -8.298 2.211 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -6.509 -8.986 1.807 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -5.488 -8.494 -0.734 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -4.020 -8.868 0.147 1.00 0.00 H new ATOM 0 HE ARG A 4 -5.889 -10.803 1.073 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -3.333 -11.070 -0.798 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -4.035 -12.036 -2.100 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -7.332 -11.436 -1.108 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -6.277 -12.241 -2.274 1.00 0.00 H new ATOM 79 N ARG A 5 -3.709 -6.767 -0.315 1.00 0.00 N ATOM 80 CA ARG A 5 -2.407 -7.252 -0.859 1.00 0.00 C ATOM 81 C ARG A 5 -1.539 -6.083 -1.323 1.00 0.00 C ATOM 82 O ARG A 5 -1.076 -6.056 -2.444 1.00 0.00 O ATOM 83 CB ARG A 5 -2.781 -8.142 -2.044 1.00 0.00 C ATOM 84 CG ARG A 5 -1.534 -8.871 -2.549 1.00 0.00 C ATOM 85 CD ARG A 5 -1.432 -8.718 -4.068 1.00 0.00 C ATOM 86 NE ARG A 5 -0.381 -9.688 -4.482 1.00 0.00 N ATOM 87 CZ ARG A 5 0.042 -9.703 -5.717 1.00 0.00 C ATOM 88 NH1 ARG A 5 -0.806 -9.860 -6.696 1.00 0.00 N ATOM 89 NH2 ARG A 5 1.314 -9.563 -5.973 1.00 0.00 N ATOM 0 H ARG A 5 -4.484 -6.773 -0.978 1.00 0.00 H new ATOM 0 HA ARG A 5 -1.828 -7.787 -0.106 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -3.541 -8.864 -1.745 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -3.211 -7.539 -2.844 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -0.643 -8.463 -2.071 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -1.584 -9.927 -2.282 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -2.384 -8.937 -4.552 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -1.160 -7.699 -4.345 1.00 0.00 H new ATOM 0 HE ARG A 5 0.008 -10.340 -3.801 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -1.800 -9.971 -6.497 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -0.475 -9.872 -7.661 1.00 0.00 H new ATOM 0 HH21 ARG A 5 1.978 -9.442 -5.208 1.00 0.00 H new ATOM 0 HH22 ARG A 5 1.644 -9.575 -6.938 1.00 0.00 H new ATOM 103 N TRP A 6 -1.306 -5.124 -0.468 1.00 0.00 N ATOM 104 CA TRP A 6 -0.463 -3.962 -0.852 1.00 0.00 C ATOM 105 C TRP A 6 0.815 -4.443 -1.548 1.00 0.00 C ATOM 106 O TRP A 6 1.063 -5.627 -1.661 1.00 0.00 O ATOM 107 CB TRP A 6 -0.127 -3.277 0.467 1.00 0.00 C ATOM 108 CG TRP A 6 -1.360 -2.660 1.025 1.00 0.00 C ATOM 109 CD1 TRP A 6 -2.328 -3.314 1.696 1.00 0.00 C ATOM 110 CD2 TRP A 6 -1.768 -1.274 0.965 1.00 0.00 C ATOM 111 NE1 TRP A 6 -3.317 -2.412 2.040 1.00 0.00 N ATOM 112 CE2 TRP A 6 -3.012 -1.135 1.614 1.00 0.00 C ATOM 113 CE3 TRP A 6 -1.175 -0.139 0.410 1.00 0.00 C ATOM 114 CZ2 TRP A 6 -3.652 0.101 1.707 1.00 0.00 C ATOM 115 CZ3 TRP A 6 -1.809 1.112 0.498 1.00 0.00 C ATOM 116 CH2 TRP A 6 -3.047 1.232 1.146 1.00 0.00 C ATOM 0 H TRP A 6 -1.667 -5.098 0.486 1.00 0.00 H new ATOM 0 HA TRP A 6 -0.968 -3.291 -1.547 1.00 0.00 H new ATOM 0 HB2 TRP A 6 0.283 -4.000 1.172 1.00 0.00 H new ATOM 0 HB3 TRP A 6 0.637 -2.515 0.311 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -2.331 -4.369 1.927 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -4.167 -2.659 2.546 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -0.222 -0.223 -0.091 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -4.606 0.185 2.207 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -1.341 1.984 0.065 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -3.532 2.195 1.212 1.00 0.00 H new ATOM 127 N GLN A 7 1.631 -3.537 -2.013 1.00 0.00 N ATOM 128 CA GLN A 7 2.890 -3.957 -2.698 1.00 0.00 C ATOM 129 C GLN A 7 3.975 -2.887 -2.533 1.00 0.00 C ATOM 130 O GLN A 7 4.042 -1.939 -3.289 1.00 0.00 O ATOM 131 CB GLN A 7 2.506 -4.109 -4.170 1.00 0.00 C ATOM 132 CG GLN A 7 3.772 -4.170 -5.026 1.00 0.00 C ATOM 133 CD GLN A 7 3.390 -4.374 -6.492 1.00 0.00 C ATOM 134 OE1 GLN A 7 2.992 -3.443 -7.164 1.00 0.00 O ATOM 135 NE2 GLN A 7 3.493 -5.563 -7.021 1.00 0.00 N ATOM 0 H GLN A 7 1.483 -2.530 -1.950 1.00 0.00 H new ATOM 0 HA GLN A 7 3.295 -4.880 -2.282 1.00 0.00 H new ATOM 0 HB2 GLN A 7 1.916 -5.014 -4.311 1.00 0.00 H new ATOM 0 HB3 GLN A 7 1.883 -3.271 -4.482 1.00 0.00 H new ATOM 0 HG2 GLN A 7 4.344 -3.249 -4.913 1.00 0.00 H new ATOM 0 HG3 GLN A 7 4.412 -4.986 -4.689 1.00 0.00 H new ATOM 0 HE21 GLN A 7 3.827 -6.345 -6.457 1.00 0.00 H new ATOM 0 HE22 GLN A 7 3.239 -5.710 -7.998 1.00 0.00 H new ATOM 144 N TRP A 8 4.828 -3.035 -1.555 1.00 0.00 N ATOM 145 CA TRP A 8 5.908 -2.028 -1.351 1.00 0.00 C ATOM 146 C TRP A 8 6.560 -1.679 -2.692 1.00 0.00 C ATOM 147 O TRP A 8 7.235 -2.492 -3.292 1.00 0.00 O ATOM 148 CB TRP A 8 6.918 -2.711 -0.437 1.00 0.00 C ATOM 149 CG TRP A 8 6.504 -2.509 0.979 1.00 0.00 C ATOM 150 CD1 TRP A 8 5.990 -3.465 1.767 1.00 0.00 C ATOM 151 CD2 TRP A 8 6.550 -1.299 1.785 1.00 0.00 C ATOM 152 NE1 TRP A 8 5.718 -2.928 3.008 1.00 0.00 N ATOM 153 CE2 TRP A 8 6.048 -1.593 3.071 1.00 0.00 C ATOM 154 CE3 TRP A 8 6.976 0.009 1.527 1.00 0.00 C ATOM 155 CZ2 TRP A 8 5.972 -0.621 4.070 1.00 0.00 C ATOM 156 CZ3 TRP A 8 6.903 0.996 2.525 1.00 0.00 C ATOM 157 CH2 TRP A 8 6.402 0.679 3.796 1.00 0.00 C ATOM 0 H TRP A 8 4.823 -3.808 -0.890 1.00 0.00 H new ATOM 0 HA TRP A 8 5.531 -1.099 -0.923 1.00 0.00 H new ATOM 0 HB2 TRP A 8 6.973 -3.775 -0.665 1.00 0.00 H new ATOM 0 HB3 TRP A 8 7.913 -2.298 -0.601 1.00 0.00 H new ATOM 0 HD1 TRP A 8 5.817 -4.491 1.476 1.00 0.00 H new ATOM 0 HE1 TRP A 8 5.321 -3.456 3.785 1.00 0.00 H new ATOM 0 HE3 TRP A 8 7.365 0.262 0.552 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 5.584 -0.872 5.046 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 7.234 2.002 2.312 1.00 0.00 H new ATOM 0 HH2 TRP A 8 6.349 1.439 4.562 1.00 0.00 H new ATOM 168 N ARG A 9 6.371 -0.481 -3.167 1.00 0.00 N ATOM 169 CA ARG A 9 6.988 -0.091 -4.467 1.00 0.00 C ATOM 170 C ARG A 9 8.462 0.257 -4.259 1.00 0.00 C ATOM 171 O ARG A 9 9.004 0.078 -3.187 1.00 0.00 O ATOM 172 CB ARG A 9 6.204 1.139 -4.922 1.00 0.00 C ATOM 173 CG ARG A 9 4.922 0.698 -5.630 1.00 0.00 C ATOM 174 CD ARG A 9 4.797 1.434 -6.966 1.00 0.00 C ATOM 175 NE ARG A 9 5.396 0.512 -7.970 1.00 0.00 N ATOM 176 CZ ARG A 9 4.842 0.379 -9.144 1.00 0.00 C ATOM 177 NH1 ARG A 9 3.625 -0.081 -9.244 1.00 0.00 N ATOM 178 NH2 ARG A 9 5.507 0.706 -10.219 1.00 0.00 N ATOM 0 H ARG A 9 5.817 0.245 -2.713 1.00 0.00 H new ATOM 0 HA ARG A 9 6.949 -0.892 -5.205 1.00 0.00 H new ATOM 0 HB2 ARG A 9 5.960 1.765 -4.064 1.00 0.00 H new ATOM 0 HB3 ARG A 9 6.813 1.743 -5.594 1.00 0.00 H new ATOM 0 HG2 ARG A 9 4.938 -0.379 -5.796 1.00 0.00 H new ATOM 0 HG3 ARG A 9 4.056 0.911 -5.003 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.755 1.651 -7.201 1.00 0.00 H new ATOM 0 HD3 ARG A 9 5.324 2.388 -6.942 1.00 0.00 H new ATOM 0 HE ARG A 9 6.239 -0.015 -7.740 1.00 0.00 H new ATOM 0 HH11 ARG A 9 3.106 -0.337 -8.404 1.00 0.00 H new ATOM 0 HH12 ARG A 9 3.193 -0.185 -10.162 1.00 0.00 H new ATOM 0 HH21 ARG A 9 6.459 1.065 -10.141 1.00 0.00 H new ATOM 0 HH22 ARG A 9 5.075 0.602 -11.137 1.00 0.00 H new ATOM 192 N MET A 10 9.117 0.749 -5.273 1.00 0.00 N ATOM 193 CA MET A 10 10.555 1.106 -5.131 1.00 0.00 C ATOM 194 C MET A 10 10.702 2.615 -4.917 1.00 0.00 C ATOM 195 O MET A 10 9.793 3.378 -5.175 1.00 0.00 O ATOM 196 CB MET A 10 11.194 0.692 -6.455 1.00 0.00 C ATOM 197 CG MET A 10 10.673 -0.685 -6.872 1.00 0.00 C ATOM 198 SD MET A 10 11.436 -1.167 -8.442 1.00 0.00 S ATOM 199 CE MET A 10 11.554 -2.941 -8.102 1.00 0.00 C ATOM 0 H MET A 10 8.717 0.919 -6.196 1.00 0.00 H new ATOM 0 HA MET A 10 11.023 0.614 -4.278 1.00 0.00 H new ATOM 0 HB2 MET A 10 10.964 1.427 -7.226 1.00 0.00 H new ATOM 0 HB3 MET A 10 12.279 0.665 -6.353 1.00 0.00 H new ATOM 0 HG2 MET A 10 10.903 -1.421 -6.102 1.00 0.00 H new ATOM 0 HG3 MET A 10 9.588 -0.660 -6.975 1.00 0.00 H new ATOM 0 HE1 MET A 10 12.006 -3.446 -8.956 1.00 0.00 H new ATOM 0 HE2 MET A 10 12.171 -3.102 -7.218 1.00 0.00 H new ATOM 0 HE3 MET A 10 10.557 -3.345 -7.927 1.00 0.00 H new ATOM 209 N LYS A 11 11.837 3.052 -4.446 1.00 0.00 N ATOM 210 CA LYS A 11 12.030 4.513 -4.218 1.00 0.00 C ATOM 211 C LYS A 11 13.461 4.819 -3.783 1.00 0.00 C ATOM 212 O LYS A 11 14.398 4.124 -4.122 1.00 0.00 O ATOM 213 CB LYS A 11 11.048 4.872 -3.107 1.00 0.00 C ATOM 214 CG LYS A 11 10.175 6.045 -3.555 1.00 0.00 C ATOM 215 CD LYS A 11 9.527 6.697 -2.331 1.00 0.00 C ATOM 216 CE LYS A 11 8.410 7.639 -2.786 1.00 0.00 C ATOM 217 NZ LYS A 11 8.678 8.923 -2.081 1.00 0.00 N ATOM 0 H LYS A 11 12.636 2.464 -4.210 1.00 0.00 H new ATOM 0 HA LYS A 11 11.856 5.088 -5.128 1.00 0.00 H new ATOM 0 HB2 LYS A 11 10.424 4.011 -2.867 1.00 0.00 H new ATOM 0 HB3 LYS A 11 11.591 5.135 -2.199 1.00 0.00 H new ATOM 0 HG2 LYS A 11 10.778 6.776 -4.093 1.00 0.00 H new ATOM 0 HG3 LYS A 11 9.406 5.697 -4.245 1.00 0.00 H new ATOM 0 HD2 LYS A 11 9.124 5.931 -1.668 1.00 0.00 H new ATOM 0 HD3 LYS A 11 10.274 7.250 -1.762 1.00 0.00 H new ATOM 0 HE2 LYS A 11 8.422 7.773 -3.868 1.00 0.00 H new ATOM 0 HE3 LYS A 11 7.429 7.243 -2.525 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 7.952 9.621 -2.343 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 8.653 8.766 -1.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 9.616 9.280 -2.354 1.00 0.00 H new ATOM 231 N LYS A 12 13.621 5.880 -3.049 1.00 0.00 N ATOM 232 CA LYS A 12 14.979 6.296 -2.580 1.00 0.00 C ATOM 233 C LYS A 12 15.719 5.151 -1.880 1.00 0.00 C ATOM 234 O LYS A 12 15.408 3.988 -2.041 1.00 0.00 O ATOM 235 CB LYS A 12 14.729 7.437 -1.594 1.00 0.00 C ATOM 236 CG LYS A 12 13.778 8.461 -2.218 1.00 0.00 C ATOM 237 CD LYS A 12 13.989 9.824 -1.556 1.00 0.00 C ATOM 238 CE LYS A 12 12.631 10.438 -1.210 1.00 0.00 C ATOM 239 NZ LYS A 12 12.383 11.447 -2.278 1.00 0.00 N ATOM 0 H LYS A 12 12.861 6.489 -2.747 1.00 0.00 H new ATOM 0 HA LYS A 12 15.606 6.593 -3.420 1.00 0.00 H new ATOM 0 HB2 LYS A 12 14.302 7.045 -0.671 1.00 0.00 H new ATOM 0 HB3 LYS A 12 15.672 7.916 -1.331 1.00 0.00 H new ATOM 0 HG2 LYS A 12 13.958 8.534 -3.290 1.00 0.00 H new ATOM 0 HG3 LYS A 12 12.745 8.139 -2.090 1.00 0.00 H new ATOM 0 HD2 LYS A 12 14.590 9.713 -0.654 1.00 0.00 H new ATOM 0 HD3 LYS A 12 14.539 10.485 -2.226 1.00 0.00 H new ATOM 0 HE2 LYS A 12 11.848 9.680 -1.193 1.00 0.00 H new ATOM 0 HE3 LYS A 12 12.647 10.902 -0.224 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 11.468 11.912 -2.110 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 13.141 12.159 -2.266 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 12.366 10.975 -3.205 1.00 0.00 H new ATOM 289 N PRO A 16 10.925 1.659 -0.007 1.00 0.00 N ATOM 290 CA PRO A 16 9.760 1.224 -0.819 1.00 0.00 C ATOM 291 C PRO A 16 8.492 1.972 -0.399 1.00 0.00 C ATOM 292 O PRO A 16 8.495 2.752 0.533 1.00 0.00 O ATOM 293 CB PRO A 16 9.655 -0.274 -0.506 1.00 0.00 C ATOM 294 CG PRO A 16 10.310 -0.424 0.829 1.00 0.00 C ATOM 295 CD PRO A 16 11.414 0.597 0.870 1.00 0.00 C ATOM 0 HA PRO A 16 9.877 1.427 -1.884 1.00 0.00 H new ATOM 0 HB2 PRO A 16 8.616 -0.602 -0.477 1.00 0.00 H new ATOM 0 HB3 PRO A 16 10.158 -0.874 -1.264 1.00 0.00 H new ATOM 0 HG2 PRO A 16 9.595 -0.257 1.635 1.00 0.00 H new ATOM 0 HG3 PRO A 16 10.706 -1.431 0.958 1.00 0.00 H new ATOM 0 HD2 PRO A 16 11.588 0.960 1.883 1.00 0.00 H new ATOM 0 HD3 PRO A 16 12.357 0.184 0.513 1.00 0.00 H new ATOM 303 N SER A 17 7.406 1.729 -1.081 1.00 0.00 N ATOM 304 CA SER A 17 6.125 2.409 -0.731 1.00 0.00 C ATOM 305 C SER A 17 4.954 1.447 -0.953 1.00 0.00 C ATOM 306 O SER A 17 4.464 1.296 -2.055 1.00 0.00 O ATOM 307 CB SER A 17 6.033 3.600 -1.686 1.00 0.00 C ATOM 308 OG SER A 17 6.878 4.643 -1.218 1.00 0.00 O ATOM 0 H SER A 17 7.350 1.085 -1.870 1.00 0.00 H new ATOM 0 HA SER A 17 6.090 2.726 0.311 1.00 0.00 H new ATOM 0 HB2 SER A 17 6.330 3.299 -2.691 1.00 0.00 H new ATOM 0 HB3 SER A 17 5.003 3.951 -1.750 1.00 0.00 H new ATOM 0 HG SER A 17 6.506 5.510 -1.485 1.00 0.00 H new ATOM 314 N ILE A 18 4.512 0.786 0.080 1.00 0.00 N ATOM 315 CA ILE A 18 3.384 -0.177 -0.076 1.00 0.00 C ATOM 316 C ILE A 18 2.134 0.556 -0.587 1.00 0.00 C ATOM 317 O ILE A 18 1.563 1.386 0.093 1.00 0.00 O ATOM 318 CB ILE A 18 3.192 -0.783 1.332 1.00 0.00 C ATOM 319 CG1 ILE A 18 3.159 -2.310 1.228 1.00 0.00 C ATOM 320 CG2 ILE A 18 1.890 -0.301 1.979 1.00 0.00 C ATOM 321 CD1 ILE A 18 3.084 -2.916 2.631 1.00 0.00 C ATOM 0 H ILE A 18 4.883 0.870 1.027 1.00 0.00 H new ATOM 0 HA ILE A 18 3.579 -0.960 -0.809 1.00 0.00 H new ATOM 0 HB ILE A 18 4.026 -0.459 1.954 1.00 0.00 H new ATOM 0 HG12 ILE A 18 2.299 -2.626 0.637 1.00 0.00 H new ATOM 0 HG13 ILE A 18 4.050 -2.669 0.712 1.00 0.00 H new ATOM 0 HG21 ILE A 18 1.788 -0.747 2.968 1.00 0.00 H new ATOM 0 HG22 ILE A 18 1.910 0.785 2.071 1.00 0.00 H new ATOM 0 HG23 ILE A 18 1.044 -0.597 1.359 1.00 0.00 H new ATOM 0 HD11 ILE A 18 3.060 -4.003 2.557 1.00 0.00 H new ATOM 0 HD12 ILE A 18 3.958 -2.610 3.207 1.00 0.00 H new ATOM 0 HD13 ILE A 18 2.180 -2.567 3.130 1.00 0.00 H new ATOM 333 N THR A 19 1.713 0.257 -1.786 1.00 0.00 N ATOM 334 CA THR A 19 0.508 0.933 -2.348 1.00 0.00 C ATOM 335 C THR A 19 -0.679 -0.034 -2.354 1.00 0.00 C ATOM 336 O THR A 19 -0.540 -1.202 -2.046 1.00 0.00 O ATOM 337 CB THR A 19 0.897 1.315 -3.777 1.00 0.00 C ATOM 338 OG1 THR A 19 2.041 2.156 -3.745 1.00 0.00 O ATOM 339 CG2 THR A 19 -0.264 2.055 -4.443 1.00 0.00 C ATOM 0 H THR A 19 2.152 -0.427 -2.402 1.00 0.00 H new ATOM 0 HA THR A 19 0.209 1.803 -1.763 1.00 0.00 H new ATOM 0 HB THR A 19 1.124 0.413 -4.346 1.00 0.00 H new ATOM 0 HG1 THR A 19 2.293 2.401 -4.660 1.00 0.00 H new ATOM 0 HG21 THR A 19 0.014 2.327 -5.461 1.00 0.00 H new ATOM 0 HG22 THR A 19 -1.142 1.409 -4.467 1.00 0.00 H new ATOM 0 HG23 THR A 19 -0.493 2.957 -3.876 1.00 0.00 H new ATOM 347 N CYS A 20 -1.845 0.439 -2.695 1.00 0.00 N ATOM 348 CA CYS A 20 -3.032 -0.463 -2.711 1.00 0.00 C ATOM 349 C CYS A 20 -3.039 -1.301 -3.993 1.00 0.00 C ATOM 350 O CYS A 20 -2.991 -0.780 -5.089 1.00 0.00 O ATOM 351 CB CYS A 20 -4.243 0.469 -2.666 1.00 0.00 C ATOM 352 SG CYS A 20 -5.764 -0.512 -2.623 1.00 0.00 S ATOM 0 H CYS A 20 -2.028 1.406 -2.962 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.031 -1.163 -1.875 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -4.188 1.111 -1.787 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.244 1.122 -3.539 1.00 0.00 H new ATOM 357 N VAL A 21 -3.089 -2.597 -3.859 1.00 0.00 N ATOM 358 CA VAL A 21 -3.089 -3.480 -5.062 1.00 0.00 C ATOM 359 C VAL A 21 -4.123 -4.600 -4.865 1.00 0.00 C ATOM 360 O VAL A 21 -3.982 -5.714 -5.325 1.00 0.00 O ATOM 361 CB VAL A 21 -1.628 -3.996 -5.184 1.00 0.00 C ATOM 362 CG1 VAL A 21 -0.917 -3.932 -3.828 1.00 0.00 C ATOM 363 CG2 VAL A 21 -1.593 -5.442 -5.680 1.00 0.00 C ATOM 0 H VAL A 21 -3.130 -3.086 -2.965 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.377 -2.975 -5.984 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.119 -3.353 -5.902 1.00 0.00 H new ATOM 0 HG11 VAL A 21 0.104 -4.298 -3.935 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.898 -2.901 -3.475 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.451 -4.552 -3.108 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.558 -5.776 -5.756 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -2.130 -6.080 -4.978 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.066 -5.502 -6.660 1.00 0.00 H new ATOM 373 N ARG A 22 -5.184 -4.283 -4.192 1.00 0.00 N ATOM 374 CA ARG A 22 -6.256 -5.291 -3.956 1.00 0.00 C ATOM 375 C ARG A 22 -7.564 -4.592 -3.574 1.00 0.00 C ATOM 376 O ARG A 22 -7.783 -4.254 -2.428 1.00 0.00 O ATOM 377 CB ARG A 22 -5.746 -6.153 -2.801 1.00 0.00 C ATOM 378 CG ARG A 22 -5.482 -7.572 -3.304 1.00 0.00 C ATOM 379 CD ARG A 22 -6.793 -8.196 -3.789 1.00 0.00 C ATOM 380 NE ARG A 22 -6.523 -9.659 -3.853 1.00 0.00 N ATOM 381 CZ ARG A 22 -5.955 -10.172 -4.911 1.00 0.00 C ATOM 382 NH1 ARG A 22 -5.396 -9.391 -5.795 1.00 0.00 N ATOM 383 NH2 ARG A 22 -5.946 -11.466 -5.084 1.00 0.00 N ATOM 0 H ARG A 22 -5.361 -3.363 -3.790 1.00 0.00 H new ATOM 0 HA ARG A 22 -6.465 -5.888 -4.844 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -4.832 -5.725 -2.390 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -6.480 -6.172 -1.995 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -4.755 -7.552 -4.116 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -5.052 -8.178 -2.506 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -7.612 -7.975 -3.104 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -7.079 -7.804 -4.765 1.00 0.00 H new ATOM 0 HE ARG A 22 -6.782 -10.260 -3.071 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -5.403 -8.380 -5.659 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -4.952 -9.792 -6.621 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -6.383 -12.076 -4.393 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -5.502 -11.867 -5.910 1.00 0.00 H new ATOM 397 N ARG A 23 -8.431 -4.372 -4.522 1.00 0.00 N ATOM 398 CA ARG A 23 -9.719 -3.695 -4.208 1.00 0.00 C ATOM 399 C ARG A 23 -10.707 -4.692 -3.597 1.00 0.00 C ATOM 400 O ARG A 23 -11.461 -5.339 -4.295 1.00 0.00 O ATOM 401 CB ARG A 23 -10.232 -3.185 -5.554 1.00 0.00 C ATOM 402 CG ARG A 23 -9.199 -2.239 -6.170 1.00 0.00 C ATOM 403 CD ARG A 23 -9.531 -2.012 -7.646 1.00 0.00 C ATOM 404 NE ARG A 23 -8.329 -2.485 -8.388 1.00 0.00 N ATOM 405 CZ ARG A 23 -7.239 -1.768 -8.388 1.00 0.00 C ATOM 406 NH1 ARG A 23 -7.242 -0.577 -8.921 1.00 0.00 N ATOM 407 NH2 ARG A 23 -6.146 -2.242 -7.855 1.00 0.00 N ATOM 0 H ARG A 23 -8.303 -4.632 -5.500 1.00 0.00 H new ATOM 0 HA ARG A 23 -9.598 -2.889 -3.485 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -10.419 -4.023 -6.225 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -11.181 -2.666 -5.420 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -9.197 -1.289 -5.636 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -8.199 -2.662 -6.072 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -10.421 -2.568 -7.941 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -9.731 -0.960 -7.848 1.00 0.00 H new ATOM 0 HE ARG A 23 -8.358 -3.369 -8.896 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -8.096 -0.207 -9.337 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -6.390 -0.016 -8.921 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -6.144 -3.173 -7.438 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -5.294 -1.681 -7.855 1.00 0.00 H new ATOM 421 N ALA A 24 -10.707 -4.821 -2.299 1.00 0.00 N ATOM 422 CA ALA A 24 -11.646 -5.776 -1.644 1.00 0.00 C ATOM 423 C ALA A 24 -12.842 -5.024 -1.055 1.00 0.00 C ATOM 424 O ALA A 24 -12.737 -4.375 -0.033 1.00 0.00 O ATOM 425 CB ALA A 24 -10.827 -6.435 -0.533 1.00 0.00 C ATOM 0 H ALA A 24 -10.098 -4.307 -1.663 1.00 0.00 H new ATOM 0 HA ALA A 24 -12.047 -6.508 -2.345 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -11.449 -7.155 -0.001 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -9.970 -6.948 -0.969 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -10.478 -5.672 0.163 1.00 0.00 H new