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 -157:sc= -0.0506 (180deg=-0.294) 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 -70:sc= -3.51! USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 45 N CYS A 3 -8.080 -3.092 0.719 1.00 0.00 N ATOM 46 CA CYS A 3 -7.125 -3.776 -0.199 1.00 0.00 C ATOM 47 C CYS A 3 -6.975 -5.244 0.183 1.00 0.00 C ATOM 48 O CYS A 3 -7.827 -5.825 0.825 1.00 0.00 O ATOM 49 CB CYS A 3 -5.797 -3.048 -0.012 1.00 0.00 C ATOM 50 SG CYS A 3 -4.916 -3.003 -1.591 1.00 0.00 S ATOM 0 HA CYS A 3 -7.468 -3.748 -1.233 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.972 -2.035 0.350 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.193 -3.555 0.741 1.00 0.00 H new ATOM 55 N ARG A 4 -5.894 -5.845 -0.217 1.00 0.00 N ATOM 56 CA ARG A 4 -5.678 -7.284 0.114 1.00 0.00 C ATOM 57 C ARG A 4 -4.182 -7.613 0.210 1.00 0.00 C ATOM 58 O ARG A 4 -3.782 -8.469 0.974 1.00 0.00 O ATOM 59 CB ARG A 4 -6.329 -8.053 -1.039 1.00 0.00 C ATOM 60 CG ARG A 4 -5.812 -9.492 -1.061 1.00 0.00 C ATOM 61 CD ARG A 4 -4.769 -9.641 -2.172 1.00 0.00 C ATOM 62 NE ARG A 4 -5.203 -10.835 -2.949 1.00 0.00 N ATOM 63 CZ ARG A 4 -4.370 -11.818 -3.153 1.00 0.00 C ATOM 64 NH1 ARG A 4 -3.227 -11.594 -3.742 1.00 0.00 N ATOM 65 NH2 ARG A 4 -4.680 -13.027 -2.768 1.00 0.00 N ATOM 0 H ARG A 4 -5.149 -5.406 -0.758 1.00 0.00 H new ATOM 0 HA ARG A 4 -6.107 -7.547 1.081 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -7.413 -8.048 -0.925 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -6.106 -7.563 -1.987 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -5.371 -9.747 -0.097 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -6.638 -10.184 -1.227 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -4.733 -8.752 -2.802 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -3.770 -9.780 -1.759 1.00 0.00 H new ATOM 0 HE ARG A 4 -6.151 -10.884 -3.322 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -2.985 -10.650 -4.043 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -2.576 -12.363 -3.901 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -5.573 -13.202 -2.308 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -4.029 -13.796 -2.927 1.00 0.00 H new ATOM 79 N ARG A 5 -3.353 -6.961 -0.560 1.00 0.00 N ATOM 80 CA ARG A 5 -1.894 -7.276 -0.494 1.00 0.00 C ATOM 81 C ARG A 5 -1.038 -6.056 -0.843 1.00 0.00 C ATOM 82 O ARG A 5 -0.685 -5.839 -1.985 1.00 0.00 O ATOM 83 CB ARG A 5 -1.685 -8.385 -1.524 1.00 0.00 C ATOM 84 CG ARG A 5 -0.188 -8.562 -1.789 1.00 0.00 C ATOM 85 CD ARG A 5 0.043 -9.853 -2.577 1.00 0.00 C ATOM 86 NE ARG A 5 -0.733 -10.892 -1.846 1.00 0.00 N ATOM 87 CZ ARG A 5 -0.129 -11.692 -1.010 1.00 0.00 C ATOM 88 NH1 ARG A 5 0.818 -11.233 -0.238 1.00 0.00 N ATOM 89 NH2 ARG A 5 -0.470 -12.950 -0.946 1.00 0.00 N ATOM 0 H ARG A 5 -3.616 -6.233 -1.224 1.00 0.00 H new ATOM 0 HA ARG A 5 -1.596 -7.575 0.511 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -2.113 -9.319 -1.160 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -2.202 -8.137 -2.451 1.00 0.00 H new ATOM 0 HG2 ARG A 5 0.196 -7.709 -2.348 1.00 0.00 H new ATOM 0 HG3 ARG A 5 0.357 -8.597 -0.846 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -0.301 -9.754 -3.607 1.00 0.00 H new ATOM 0 HD3 ARG A 5 1.102 -10.107 -2.618 1.00 0.00 H new ATOM 0 HE ARG A 5 -1.738 -10.979 -1.999 1.00 0.00 H new ATOM 0 HH11 ARG A 5 1.085 -10.250 -0.288 1.00 0.00 H new ATOM 0 HH12 ARG A 5 1.291 -11.857 0.416 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -1.209 -13.309 -1.550 1.00 0.00 H new ATOM 0 HH22 ARG A 5 0.003 -13.574 -0.292 1.00 0.00 H new ATOM 103 N TRP A 6 -0.685 -5.264 0.135 1.00 0.00 N ATOM 104 CA TRP A 6 0.162 -4.078 -0.137 1.00 0.00 C ATOM 105 C TRP A 6 1.564 -4.524 -0.564 1.00 0.00 C ATOM 106 O TRP A 6 2.388 -4.876 0.256 1.00 0.00 O ATOM 107 CB TRP A 6 0.206 -3.336 1.193 1.00 0.00 C ATOM 108 CG TRP A 6 -1.154 -2.834 1.482 1.00 0.00 C ATOM 109 CD1 TRP A 6 -2.128 -3.537 2.077 1.00 0.00 C ATOM 110 CD2 TRP A 6 -1.704 -1.535 1.176 1.00 0.00 C ATOM 111 NE1 TRP A 6 -3.258 -2.746 2.159 1.00 0.00 N ATOM 112 CE2 TRP A 6 -3.041 -1.493 1.617 1.00 0.00 C ATOM 113 CE3 TRP A 6 -1.162 -0.403 0.566 1.00 0.00 C ATOM 114 CZ2 TRP A 6 -3.826 -0.351 1.454 1.00 0.00 C ATOM 115 CZ3 TRP A 6 -1.942 0.754 0.395 1.00 0.00 C ATOM 116 CH2 TRP A 6 -3.274 0.779 0.840 1.00 0.00 C ATOM 0 H TRP A 6 -0.950 -5.392 1.112 1.00 0.00 H new ATOM 0 HA TRP A 6 -0.224 -3.453 -0.942 1.00 0.00 H new ATOM 0 HB2 TRP A 6 0.544 -4.000 1.989 1.00 0.00 H new ATOM 0 HB3 TRP A 6 0.915 -2.509 1.145 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -2.044 -4.553 2.433 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -4.142 -3.049 2.568 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -0.138 -0.416 0.223 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -4.850 -0.339 1.798 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -1.516 1.626 -0.080 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -3.871 1.669 0.709 1.00 0.00 H new ATOM 127 N GLN A 7 1.839 -4.522 -1.838 1.00 0.00 N ATOM 128 CA GLN A 7 3.185 -4.955 -2.311 1.00 0.00 C ATOM 129 C GLN A 7 4.168 -3.778 -2.282 1.00 0.00 C ATOM 130 O GLN A 7 4.070 -2.857 -3.069 1.00 0.00 O ATOM 131 CB GLN A 7 2.961 -5.441 -3.745 1.00 0.00 C ATOM 132 CG GLN A 7 4.299 -5.499 -4.487 1.00 0.00 C ATOM 133 CD GLN A 7 4.183 -6.455 -5.675 1.00 0.00 C ATOM 134 OE1 GLN A 7 3.371 -6.253 -6.556 1.00 0.00 O ATOM 135 NE2 GLN A 7 4.967 -7.497 -5.738 1.00 0.00 N ATOM 0 H GLN A 7 1.191 -4.239 -2.573 1.00 0.00 H new ATOM 0 HA GLN A 7 3.614 -5.733 -1.680 1.00 0.00 H new ATOM 0 HB2 GLN A 7 2.496 -6.427 -3.736 1.00 0.00 H new ATOM 0 HB3 GLN A 7 2.276 -4.770 -4.263 1.00 0.00 H new ATOM 0 HG2 GLN A 7 4.578 -4.504 -4.833 1.00 0.00 H new ATOM 0 HG3 GLN A 7 5.087 -5.834 -3.812 1.00 0.00 H new ATOM 0 HE21 GLN A 7 5.649 -7.667 -4.999 1.00 0.00 H new ATOM 0 HE22 GLN A 7 4.898 -8.141 -6.526 1.00 0.00 H new ATOM 144 N TRP A 8 5.113 -3.803 -1.381 1.00 0.00 N ATOM 145 CA TRP A 8 6.099 -2.690 -1.300 1.00 0.00 C ATOM 146 C TRP A 8 6.644 -2.360 -2.689 1.00 0.00 C ATOM 147 O TRP A 8 7.430 -3.098 -3.251 1.00 0.00 O ATOM 148 CB TRP A 8 7.206 -3.211 -0.395 1.00 0.00 C ATOM 149 CG TRP A 8 6.817 -2.954 1.020 1.00 0.00 C ATOM 150 CD1 TRP A 8 6.382 -3.891 1.875 1.00 0.00 C ATOM 151 CD2 TRP A 8 6.799 -1.698 1.748 1.00 0.00 C ATOM 152 NE1 TRP A 8 6.108 -3.298 3.091 1.00 0.00 N ATOM 153 CE2 TRP A 8 6.351 -1.942 3.063 1.00 0.00 C ATOM 154 CE3 TRP A 8 7.131 -0.389 1.395 1.00 0.00 C ATOM 155 CZ2 TRP A 8 6.236 -0.916 4.000 1.00 0.00 C ATOM 156 CZ3 TRP A 8 7.018 0.654 2.330 1.00 0.00 C ATOM 157 CH2 TRP A 8 6.572 0.389 3.632 1.00 0.00 C ATOM 0 H TRP A 8 5.244 -4.548 -0.697 1.00 0.00 H new ATOM 0 HA TRP A 8 5.656 -1.772 -0.913 1.00 0.00 H new ATOM 0 HB2 TRP A 8 7.359 -4.278 -0.558 1.00 0.00 H new ATOM 0 HB3 TRP A 8 8.149 -2.715 -0.625 1.00 0.00 H new ATOM 0 HD1 TRP A 8 6.265 -4.941 1.649 1.00 0.00 H new ATOM 0 HE1 TRP A 8 5.767 -3.802 3.910 1.00 0.00 H new ATOM 0 HE3 TRP A 8 7.478 -0.176 0.395 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 5.890 -1.128 5.001 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 7.276 1.663 2.044 1.00 0.00 H new ATOM 0 HH2 TRP A 8 6.488 1.192 4.349 1.00 0.00 H new ATOM 168 N ARG A 9 6.237 -1.254 -3.246 1.00 0.00 N ATOM 169 CA ARG A 9 6.735 -0.877 -4.596 1.00 0.00 C ATOM 170 C ARG A 9 8.132 -0.271 -4.481 1.00 0.00 C ATOM 171 O ARG A 9 8.672 -0.136 -3.401 1.00 0.00 O ATOM 172 CB ARG A 9 5.740 0.165 -5.108 1.00 0.00 C ATOM 173 CG ARG A 9 4.402 -0.511 -5.410 1.00 0.00 C ATOM 174 CD ARG A 9 3.653 0.293 -6.476 1.00 0.00 C ATOM 175 NE ARG A 9 2.504 -0.569 -6.868 1.00 0.00 N ATOM 176 CZ ARG A 9 1.281 -0.133 -6.721 1.00 0.00 C ATOM 177 NH1 ARG A 9 0.983 1.095 -7.044 1.00 0.00 N ATOM 178 NH2 ARG A 9 0.359 -0.927 -6.251 1.00 0.00 N ATOM 0 H ARG A 9 5.582 -0.596 -2.825 1.00 0.00 H new ATOM 0 HA ARG A 9 6.808 -1.732 -5.268 1.00 0.00 H new ATOM 0 HB2 ARG A 9 5.603 0.949 -4.363 1.00 0.00 H new ATOM 0 HB3 ARG A 9 6.129 0.643 -6.007 1.00 0.00 H new ATOM 0 HG2 ARG A 9 4.568 -1.531 -5.758 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.803 -0.578 -4.502 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.312 1.251 -6.082 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.294 0.510 -7.331 1.00 0.00 H new ATOM 0 HE ARG A 9 2.671 -1.499 -7.251 1.00 0.00 H new ATOM 0 HH11 ARG A 9 1.705 1.715 -7.411 1.00 0.00 H new ATOM 0 HH12 ARG A 9 0.028 1.435 -6.929 1.00 0.00 H new ATOM 0 HH21 ARG A 9 0.593 -1.887 -5.999 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -0.596 -0.588 -6.136 1.00 0.00 H new ATOM 192 N MET A 10 8.725 0.095 -5.581 1.00 0.00 N ATOM 193 CA MET A 10 10.088 0.691 -5.522 1.00 0.00 C ATOM 194 C MET A 10 9.995 2.165 -5.130 1.00 0.00 C ATOM 195 O MET A 10 8.989 2.814 -5.342 1.00 0.00 O ATOM 196 CB MET A 10 10.665 0.554 -6.933 1.00 0.00 C ATOM 197 CG MET A 10 10.207 -0.763 -7.568 1.00 0.00 C ATOM 198 SD MET A 10 8.958 -0.421 -8.834 1.00 0.00 S ATOM 199 CE MET A 10 7.821 -1.760 -8.398 1.00 0.00 C ATOM 0 H MET A 10 8.327 0.008 -6.516 1.00 0.00 H new ATOM 0 HA MET A 10 10.716 0.193 -4.783 1.00 0.00 H new ATOM 0 HB2 MET A 10 10.343 1.394 -7.548 1.00 0.00 H new ATOM 0 HB3 MET A 10 11.754 0.587 -6.893 1.00 0.00 H new ATOM 0 HG2 MET A 10 11.058 -1.280 -8.012 1.00 0.00 H new ATOM 0 HG3 MET A 10 9.795 -1.423 -6.805 1.00 0.00 H new ATOM 0 HE1 MET A 10 7.201 -2.006 -9.260 1.00 0.00 H new ATOM 0 HE2 MET A 10 8.392 -2.639 -8.099 1.00 0.00 H new ATOM 0 HE3 MET A 10 7.185 -1.442 -7.572 1.00 0.00 H new ATOM 209 N LYS A 11 11.037 2.697 -4.563 1.00 0.00 N ATOM 210 CA LYS A 11 11.014 4.132 -4.157 1.00 0.00 C ATOM 211 C LYS A 11 12.441 4.672 -4.053 1.00 0.00 C ATOM 212 O LYS A 11 13.402 3.945 -4.208 1.00 0.00 O ATOM 213 CB LYS A 11 10.331 4.147 -2.789 1.00 0.00 C ATOM 214 CG LYS A 11 9.945 5.582 -2.427 1.00 0.00 C ATOM 215 CD LYS A 11 10.974 6.157 -1.451 1.00 0.00 C ATOM 216 CE LYS A 11 11.006 7.681 -1.583 1.00 0.00 C ATOM 217 NZ LYS A 11 9.871 8.163 -0.747 1.00 0.00 N ATOM 0 H LYS A 11 11.906 2.203 -4.361 1.00 0.00 H new ATOM 0 HA LYS A 11 10.489 4.758 -4.879 1.00 0.00 H new ATOM 0 HB2 LYS A 11 9.444 3.514 -2.807 1.00 0.00 H new ATOM 0 HB3 LYS A 11 11.000 3.737 -2.032 1.00 0.00 H new ATOM 0 HG2 LYS A 11 9.899 6.195 -3.327 1.00 0.00 H new ATOM 0 HG3 LYS A 11 8.952 5.600 -1.978 1.00 0.00 H new ATOM 0 HD2 LYS A 11 10.719 5.875 -0.429 1.00 0.00 H new ATOM 0 HD3 LYS A 11 11.960 5.742 -1.660 1.00 0.00 H new ATOM 0 HE2 LYS A 11 11.955 8.088 -1.233 1.00 0.00 H new ATOM 0 HE3 LYS A 11 10.890 7.990 -2.622 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 9.827 9.201 -0.787 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 8.981 7.765 -1.108 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 10.012 7.860 0.238 1.00 0.00 H new ATOM 231 N LYS A 12 12.589 5.941 -3.789 1.00 0.00 N ATOM 232 CA LYS A 12 13.958 6.521 -3.674 1.00 0.00 C ATOM 233 C LYS A 12 14.624 6.042 -2.385 1.00 0.00 C ATOM 234 O LYS A 12 14.170 5.115 -1.743 1.00 0.00 O ATOM 235 CB LYS A 12 13.762 8.038 -3.638 1.00 0.00 C ATOM 236 CG LYS A 12 12.677 8.448 -4.637 1.00 0.00 C ATOM 237 CD LYS A 12 13.194 9.593 -5.511 1.00 0.00 C ATOM 238 CE LYS A 12 13.567 10.784 -4.625 1.00 0.00 C ATOM 239 NZ LYS A 12 12.615 11.862 -5.011 1.00 0.00 N ATOM 0 H LYS A 12 11.824 6.600 -3.648 1.00 0.00 H new ATOM 0 HA LYS A 12 14.598 6.218 -4.503 1.00 0.00 H new ATOM 0 HB2 LYS A 12 13.481 8.353 -2.633 1.00 0.00 H new ATOM 0 HB3 LYS A 12 14.699 8.540 -3.879 1.00 0.00 H new ATOM 0 HG2 LYS A 12 12.401 7.597 -5.260 1.00 0.00 H new ATOM 0 HG3 LYS A 12 11.778 8.759 -4.106 1.00 0.00 H new ATOM 0 HD2 LYS A 12 14.063 9.265 -6.082 1.00 0.00 H new ATOM 0 HD3 LYS A 12 12.431 9.887 -6.232 1.00 0.00 H new ATOM 0 HE2 LYS A 12 13.474 10.535 -3.568 1.00 0.00 H new ATOM 0 HE3 LYS A 12 14.600 11.091 -4.790 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 12.807 12.714 -4.446 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 12.731 12.083 -6.021 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 11.641 11.543 -4.836 1.00 0.00 H new ATOM 289 N PRO A 16 11.108 1.082 0.639 1.00 0.00 N ATOM 290 CA PRO A 16 10.149 0.756 -0.450 1.00 0.00 C ATOM 291 C PRO A 16 8.838 1.527 -0.268 1.00 0.00 C ATOM 292 O PRO A 16 8.693 2.319 0.642 1.00 0.00 O ATOM 293 CB PRO A 16 9.930 -0.751 -0.290 1.00 0.00 C ATOM 294 CG PRO A 16 10.253 -1.044 1.140 1.00 0.00 C ATOM 295 CD PRO A 16 11.273 -0.028 1.583 1.00 0.00 C ATOM 0 HA PRO A 16 10.516 1.027 -1.440 1.00 0.00 H new ATOM 0 HB2 PRO A 16 8.902 -1.027 -0.526 1.00 0.00 H new ATOM 0 HB3 PRO A 16 10.574 -1.316 -0.963 1.00 0.00 H new ATOM 0 HG2 PRO A 16 9.357 -0.984 1.757 1.00 0.00 H new ATOM 0 HG3 PRO A 16 10.646 -2.055 1.246 1.00 0.00 H new ATOM 0 HD2 PRO A 16 11.096 0.293 2.610 1.00 0.00 H new ATOM 0 HD3 PRO A 16 12.283 -0.436 1.546 1.00 0.00 H new ATOM 303 N SER A 17 7.878 1.292 -1.123 1.00 0.00 N ATOM 304 CA SER A 17 6.569 1.998 -0.999 1.00 0.00 C ATOM 305 C SER A 17 5.417 0.998 -1.154 1.00 0.00 C ATOM 306 O SER A 17 5.026 0.654 -2.252 1.00 0.00 O ATOM 307 CB SER A 17 6.557 3.013 -2.141 1.00 0.00 C ATOM 308 OG SER A 17 7.573 3.982 -1.918 1.00 0.00 O ATOM 0 H SER A 17 7.944 0.640 -1.904 1.00 0.00 H new ATOM 0 HA SER A 17 6.446 2.478 -0.028 1.00 0.00 H new ATOM 0 HB2 SER A 17 6.722 2.509 -3.093 1.00 0.00 H new ATOM 0 HB3 SER A 17 5.583 3.498 -2.202 1.00 0.00 H new ATOM 0 HG SER A 17 7.323 4.549 -1.159 1.00 0.00 H new ATOM 314 N ILE A 18 4.873 0.524 -0.064 1.00 0.00 N ATOM 315 CA ILE A 18 3.750 -0.457 -0.152 1.00 0.00 C ATOM 316 C ILE A 18 2.447 0.253 -0.537 1.00 0.00 C ATOM 317 O ILE A 18 1.945 1.095 0.182 1.00 0.00 O ATOM 318 CB ILE A 18 3.676 -1.106 1.247 1.00 0.00 C ATOM 319 CG1 ILE A 18 3.440 -2.610 1.093 1.00 0.00 C ATOM 320 CG2 ILE A 18 2.542 -0.508 2.082 1.00 0.00 C ATOM 321 CD1 ILE A 18 3.519 -3.283 2.464 1.00 0.00 C ATOM 0 H ILE A 18 5.157 0.773 0.883 1.00 0.00 H new ATOM 0 HA ILE A 18 3.908 -1.212 -0.922 1.00 0.00 H new ATOM 0 HB ILE A 18 4.619 -0.915 1.760 1.00 0.00 H new ATOM 0 HG12 ILE A 18 2.464 -2.791 0.643 1.00 0.00 H new ATOM 0 HG13 ILE A 18 4.185 -3.039 0.422 1.00 0.00 H new ATOM 0 HG21 ILE A 18 2.519 -0.988 3.061 1.00 0.00 H new ATOM 0 HG22 ILE A 18 2.707 0.562 2.206 1.00 0.00 H new ATOM 0 HG23 ILE A 18 1.591 -0.672 1.575 1.00 0.00 H new ATOM 0 HD11 ILE A 18 3.351 -4.354 2.354 1.00 0.00 H new ATOM 0 HD12 ILE A 18 4.505 -3.113 2.896 1.00 0.00 H new ATOM 0 HD13 ILE A 18 2.758 -2.862 3.120 1.00 0.00 H new ATOM 333 N THR A 19 1.899 -0.084 -1.672 1.00 0.00 N ATOM 334 CA THR A 19 0.631 0.560 -2.113 1.00 0.00 C ATOM 335 C THR A 19 -0.487 -0.483 -2.159 1.00 0.00 C ATOM 336 O THR A 19 -0.259 -1.656 -1.947 1.00 0.00 O ATOM 337 CB THR A 19 0.925 1.098 -3.515 1.00 0.00 C ATOM 338 OG1 THR A 19 2.046 1.969 -3.459 1.00 0.00 O ATOM 339 CG2 THR A 19 -0.293 1.862 -4.036 1.00 0.00 C ATOM 0 H THR A 19 2.277 -0.780 -2.315 1.00 0.00 H new ATOM 0 HA THR A 19 0.306 1.352 -1.438 1.00 0.00 H new ATOM 0 HB THR A 19 1.143 0.267 -4.186 1.00 0.00 H new ATOM 0 HG1 THR A 19 2.238 2.314 -4.356 1.00 0.00 H new ATOM 0 HG21 THR A 19 -0.083 2.245 -5.035 1.00 0.00 H new ATOM 0 HG22 THR A 19 -1.152 1.192 -4.078 1.00 0.00 H new ATOM 0 HG23 THR A 19 -0.514 2.694 -3.368 1.00 0.00 H new ATOM 347 N CYS A 20 -1.692 -0.070 -2.430 1.00 0.00 N ATOM 348 CA CYS A 20 -2.815 -1.049 -2.483 1.00 0.00 C ATOM 349 C CYS A 20 -2.809 -1.791 -3.822 1.00 0.00 C ATOM 350 O CYS A 20 -2.885 -1.188 -4.874 1.00 0.00 O ATOM 351 CB CYS A 20 -4.081 -0.204 -2.346 1.00 0.00 C ATOM 352 SG CYS A 20 -5.531 -1.280 -2.446 1.00 0.00 S ATOM 0 H CYS A 20 -1.949 0.899 -2.617 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.741 -1.805 -1.701 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -4.075 0.330 -1.396 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.117 0.548 -3.134 1.00 0.00 H new ATOM 357 N VAL A 21 -2.718 -3.094 -3.796 1.00 0.00 N ATOM 358 CA VAL A 21 -2.708 -3.860 -5.079 1.00 0.00 C ATOM 359 C VAL A 21 -4.006 -4.644 -5.224 1.00 0.00 C ATOM 360 O VAL A 21 -4.076 -5.655 -5.894 1.00 0.00 O ATOM 361 CB VAL A 21 -1.490 -4.800 -5.004 1.00 0.00 C ATOM 362 CG1 VAL A 21 -0.344 -4.116 -4.258 1.00 0.00 C ATOM 363 CG2 VAL A 21 -1.858 -6.086 -4.258 1.00 0.00 C ATOM 0 H VAL A 21 -2.651 -3.659 -2.949 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.635 -3.205 -5.947 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.181 -5.039 -6.021 1.00 0.00 H new ATOM 0 HG11 VAL A 21 0.512 -4.789 -4.211 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.060 -3.204 -4.784 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -0.666 -3.866 -3.247 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.988 -6.742 -4.212 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -2.181 -5.840 -3.246 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.667 -6.593 -4.784 1.00 0.00 H new ATOM 373 N ARG A 22 -5.032 -4.169 -4.596 1.00 0.00 N ATOM 374 CA ARG A 22 -6.350 -4.856 -4.674 1.00 0.00 C ATOM 375 C ARG A 22 -7.467 -3.906 -4.235 1.00 0.00 C ATOM 376 O ARG A 22 -7.335 -3.192 -3.261 1.00 0.00 O ATOM 377 CB ARG A 22 -6.240 -6.036 -3.711 1.00 0.00 C ATOM 378 CG ARG A 22 -6.354 -7.346 -4.494 1.00 0.00 C ATOM 379 CD ARG A 22 -7.734 -7.433 -5.148 1.00 0.00 C ATOM 380 NE ARG A 22 -7.555 -8.357 -6.302 1.00 0.00 N ATOM 381 CZ ARG A 22 -8.081 -9.551 -6.269 1.00 0.00 C ATOM 382 NH1 ARG A 22 -9.317 -9.732 -6.648 1.00 0.00 N ATOM 383 NH2 ARG A 22 -7.370 -10.565 -5.857 1.00 0.00 N ATOM 0 H ARG A 22 -5.020 -3.325 -4.024 1.00 0.00 H new ATOM 0 HA ARG A 22 -6.588 -5.179 -5.687 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -5.289 -5.999 -3.180 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -7.027 -5.980 -2.959 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -5.576 -7.395 -5.255 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -6.202 -8.195 -3.827 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -8.479 -7.814 -4.449 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -8.078 -6.452 -5.477 1.00 0.00 H new ATOM 0 HE ARG A 22 -7.022 -8.057 -7.118 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -9.873 -8.940 -6.970 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -9.727 -10.666 -6.622 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -6.404 -10.424 -5.561 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -7.780 -11.498 -5.831 1.00 0.00 H new ATOM 397 N ARG A 23 -8.564 -3.894 -4.936 1.00 0.00 N ATOM 398 CA ARG A 23 -9.679 -2.994 -4.546 1.00 0.00 C ATOM 399 C ARG A 23 -10.814 -3.808 -3.922 1.00 0.00 C ATOM 400 O ARG A 23 -11.953 -3.724 -4.332 1.00 0.00 O ATOM 401 CB ARG A 23 -10.129 -2.353 -5.855 1.00 0.00 C ATOM 402 CG ARG A 23 -8.954 -1.601 -6.482 1.00 0.00 C ATOM 403 CD ARG A 23 -9.456 -0.745 -7.646 1.00 0.00 C ATOM 404 NE ARG A 23 -8.332 0.183 -7.953 1.00 0.00 N ATOM 405 CZ ARG A 23 -8.482 1.468 -7.786 1.00 0.00 C ATOM 406 NH1 ARG A 23 -8.475 1.975 -6.582 1.00 0.00 N ATOM 407 NH2 ARG A 23 -8.639 2.248 -8.821 1.00 0.00 N ATOM 0 H ARG A 23 -8.736 -4.468 -5.761 1.00 0.00 H new ATOM 0 HA ARG A 23 -9.382 -2.250 -3.807 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -10.493 -3.118 -6.541 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -10.957 -1.668 -5.672 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -8.472 -0.970 -5.735 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -8.203 -2.308 -6.835 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -9.707 -1.361 -8.510 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -10.358 -0.197 -7.373 1.00 0.00 H new ATOM 0 HE ARG A 23 -7.445 -0.187 -8.294 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -8.352 1.366 -5.773 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -8.592 2.980 -6.451 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -8.644 1.853 -9.761 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -8.756 3.253 -8.689 1.00 0.00 H new ATOM 421 N ALA A 24 -10.505 -4.598 -2.932 1.00 0.00 N ATOM 422 CA ALA A 24 -11.559 -5.425 -2.276 1.00 0.00 C ATOM 423 C ALA A 24 -12.542 -4.527 -1.519 1.00 0.00 C ATOM 424 O ALA A 24 -12.349 -4.217 -0.361 1.00 0.00 O ATOM 425 CB ALA A 24 -10.803 -6.331 -1.305 1.00 0.00 C ATOM 0 H ALA A 24 -9.567 -4.708 -2.547 1.00 0.00 H new ATOM 0 HA ALA A 24 -12.143 -5.997 -2.997 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -11.511 -6.973 -0.781 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -10.095 -6.947 -1.859 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -10.264 -5.719 -0.582 1.00 0.00 H new