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= -0.105 K(o=-0.1,f=-1) 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 140:sc= -2.01! USER MOD Single : A 19 THR OG1 : rot 180:sc= -0.498 USER MOD ----------------------------------------------------------------- ATOM 45 N CYS A 3 -8.120 -2.944 0.664 1.00 0.00 N ATOM 46 CA CYS A 3 -7.218 -3.712 -0.242 1.00 0.00 C ATOM 47 C CYS A 3 -7.046 -5.141 0.262 1.00 0.00 C ATOM 48 O CYS A 3 -7.860 -5.657 1.001 1.00 0.00 O ATOM 49 CB CYS A 3 -5.882 -2.976 -0.198 1.00 0.00 C ATOM 50 SG CYS A 3 -5.087 -3.088 -1.819 1.00 0.00 S ATOM 0 HA CYS A 3 -7.619 -3.775 -1.254 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.037 -1.932 0.073 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.239 -3.411 0.567 1.00 0.00 H new ATOM 55 N ARG A 4 -5.989 -5.783 -0.140 1.00 0.00 N ATOM 56 CA ARG A 4 -5.756 -7.188 0.306 1.00 0.00 C ATOM 57 C ARG A 4 -4.257 -7.482 0.459 1.00 0.00 C ATOM 58 O ARG A 4 -3.859 -8.263 1.300 1.00 0.00 O ATOM 59 CB ARG A 4 -6.371 -8.054 -0.798 1.00 0.00 C ATOM 60 CG ARG A 4 -5.789 -9.469 -0.739 1.00 0.00 C ATOM 61 CD ARG A 4 -4.750 -9.639 -1.849 1.00 0.00 C ATOM 62 NE ARG A 4 -5.077 -10.945 -2.486 1.00 0.00 N ATOM 63 CZ ARG A 4 -4.577 -12.050 -2.001 1.00 0.00 C ATOM 64 NH1 ARG A 4 -4.075 -12.066 -0.797 1.00 0.00 N ATOM 65 NH2 ARG A 4 -4.580 -13.138 -2.723 1.00 0.00 N ATOM 0 H ARG A 4 -5.274 -5.399 -0.758 1.00 0.00 H new ATOM 0 HA ARG A 4 -6.200 -7.384 1.282 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -7.454 -8.092 -0.681 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -6.171 -7.610 -1.773 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -5.330 -9.645 0.234 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -6.584 -10.206 -0.854 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -4.806 -8.823 -2.570 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -3.738 -9.639 -1.445 1.00 0.00 H new ATOM 0 HE ARG A 4 -5.691 -10.977 -3.300 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -4.073 -11.215 -0.234 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -3.685 -12.929 -0.419 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -4.972 -13.124 -3.664 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -4.190 -14.002 -2.346 1.00 0.00 H new ATOM 79 N ARG A 5 -3.423 -6.881 -0.344 1.00 0.00 N ATOM 80 CA ARG A 5 -1.960 -7.163 -0.223 1.00 0.00 C ATOM 81 C ARG A 5 -1.117 -5.959 -0.651 1.00 0.00 C ATOM 82 O ARG A 5 -0.776 -5.808 -1.807 1.00 0.00 O ATOM 83 CB ARG A 5 -1.711 -8.349 -1.155 1.00 0.00 C ATOM 84 CG ARG A 5 -0.208 -8.503 -1.400 1.00 0.00 C ATOM 85 CD ARG A 5 0.076 -9.890 -1.983 1.00 0.00 C ATOM 86 NE ARG A 5 0.256 -10.775 -0.799 1.00 0.00 N ATOM 87 CZ ARG A 5 1.456 -11.081 -0.389 1.00 0.00 C ATOM 88 NH1 ARG A 5 2.305 -11.638 -1.210 1.00 0.00 N ATOM 89 NH2 ARG A 5 1.810 -10.829 0.841 1.00 0.00 N ATOM 0 H ARG A 5 -3.684 -6.215 -1.071 1.00 0.00 H new ATOM 0 HA ARG A 5 -1.678 -7.375 0.808 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -2.113 -9.261 -0.714 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -2.230 -8.196 -2.101 1.00 0.00 H new ATOM 0 HG2 ARG A 5 0.140 -7.731 -2.086 1.00 0.00 H new ATOM 0 HG3 ARG A 5 0.339 -8.371 -0.466 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -0.748 -10.231 -2.609 1.00 0.00 H new ATOM 0 HD3 ARG A 5 0.969 -9.880 -2.608 1.00 0.00 H new ATOM 0 HE ARG A 5 -0.559 -11.142 -0.308 1.00 0.00 H new ATOM 0 HH11 ARG A 5 2.030 -11.834 -2.172 1.00 0.00 H new ATOM 0 HH12 ARG A 5 3.243 -11.877 -0.889 1.00 0.00 H new ATOM 0 HH21 ARG A 5 1.148 -10.392 1.483 1.00 0.00 H new ATOM 0 HH22 ARG A 5 2.748 -11.069 1.161 1.00 0.00 H new ATOM 103 N TRP A 6 -0.764 -5.111 0.276 1.00 0.00 N ATOM 104 CA TRP A 6 0.067 -3.936 -0.070 1.00 0.00 C ATOM 105 C TRP A 6 1.491 -4.384 -0.420 1.00 0.00 C ATOM 106 O TRP A 6 2.259 -4.768 0.441 1.00 0.00 O ATOM 107 CB TRP A 6 0.058 -3.087 1.195 1.00 0.00 C ATOM 108 CG TRP A 6 -1.323 -2.601 1.408 1.00 0.00 C ATOM 109 CD1 TRP A 6 -2.307 -3.293 2.003 1.00 0.00 C ATOM 110 CD2 TRP A 6 -1.884 -1.332 1.014 1.00 0.00 C ATOM 111 NE1 TRP A 6 -3.453 -2.520 2.001 1.00 0.00 N ATOM 112 CE2 TRP A 6 -3.238 -1.292 1.402 1.00 0.00 C ATOM 113 CE3 TRP A 6 -1.339 -0.225 0.365 1.00 0.00 C ATOM 114 CZ2 TRP A 6 -4.035 -0.175 1.150 1.00 0.00 C ATOM 115 CZ3 TRP A 6 -2.130 0.907 0.104 1.00 0.00 C ATOM 116 CH2 TRP A 6 -3.478 0.931 0.497 1.00 0.00 C ATOM 0 H TRP A 6 -1.019 -5.187 1.261 1.00 0.00 H new ATOM 0 HA TRP A 6 -0.307 -3.389 -0.935 1.00 0.00 H new ATOM 0 HB2 TRP A 6 0.392 -3.674 2.051 1.00 0.00 H new ATOM 0 HB3 TRP A 6 0.747 -2.248 1.096 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -2.218 -4.288 2.415 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -4.346 -2.818 2.393 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -0.303 -0.237 0.061 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -5.071 -0.164 1.455 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -1.700 1.760 -0.400 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -4.084 1.802 0.296 1.00 0.00 H new ATOM 127 N GLN A 7 1.846 -4.347 -1.674 1.00 0.00 N ATOM 128 CA GLN A 7 3.218 -4.781 -2.073 1.00 0.00 C ATOM 129 C GLN A 7 4.173 -3.584 -2.095 1.00 0.00 C ATOM 130 O GLN A 7 4.088 -2.723 -2.949 1.00 0.00 O ATOM 131 CB GLN A 7 3.053 -5.368 -3.476 1.00 0.00 C ATOM 132 CG GLN A 7 4.420 -5.468 -4.156 1.00 0.00 C ATOM 133 CD GLN A 7 4.344 -6.468 -5.311 1.00 0.00 C ATOM 134 OE1 GLN A 7 3.734 -7.512 -5.188 1.00 0.00 O ATOM 135 NE2 GLN A 7 4.944 -6.193 -6.437 1.00 0.00 N ATOM 0 H GLN A 7 1.248 -4.036 -2.440 1.00 0.00 H new ATOM 0 HA GLN A 7 3.641 -5.504 -1.376 1.00 0.00 H new ATOM 0 HB2 GLN A 7 2.592 -6.354 -3.416 1.00 0.00 H new ATOM 0 HB3 GLN A 7 2.387 -4.740 -4.068 1.00 0.00 H new ATOM 0 HG2 GLN A 7 4.726 -4.490 -4.527 1.00 0.00 H new ATOM 0 HG3 GLN A 7 5.174 -5.785 -3.436 1.00 0.00 H new ATOM 0 HE21 GLN A 7 5.456 -5.317 -6.541 1.00 0.00 H new ATOM 0 HE22 GLN A 7 4.901 -6.854 -7.213 1.00 0.00 H new ATOM 144 N TRP A 8 5.083 -3.524 -1.160 1.00 0.00 N ATOM 145 CA TRP A 8 6.045 -2.388 -1.123 1.00 0.00 C ATOM 146 C TRP A 8 6.666 -2.166 -2.504 1.00 0.00 C ATOM 147 O TRP A 8 7.540 -2.898 -2.925 1.00 0.00 O ATOM 148 CB TRP A 8 7.111 -2.816 -0.122 1.00 0.00 C ATOM 149 CG TRP A 8 6.655 -2.447 1.248 1.00 0.00 C ATOM 150 CD1 TRP A 8 6.211 -3.319 2.166 1.00 0.00 C ATOM 151 CD2 TRP A 8 6.581 -1.132 1.862 1.00 0.00 C ATOM 152 NE1 TRP A 8 5.868 -2.628 3.312 1.00 0.00 N ATOM 153 CE2 TRP A 8 6.081 -1.274 3.175 1.00 0.00 C ATOM 154 CE3 TRP A 8 6.897 0.154 1.410 1.00 0.00 C ATOM 155 CZ2 TRP A 8 5.902 -0.173 4.014 1.00 0.00 C ATOM 156 CZ3 TRP A 8 6.719 1.268 2.247 1.00 0.00 C ATOM 157 CH2 TRP A 8 6.223 1.104 3.548 1.00 0.00 C ATOM 0 H TRP A 8 5.201 -4.215 -0.419 1.00 0.00 H new ATOM 0 HA TRP A 8 5.566 -1.450 -0.841 1.00 0.00 H new ATOM 0 HB2 TRP A 8 7.281 -3.891 -0.187 1.00 0.00 H new ATOM 0 HB3 TRP A 8 8.060 -2.329 -0.349 1.00 0.00 H new ATOM 0 HD1 TRP A 8 6.134 -4.388 2.031 1.00 0.00 H new ATOM 0 HE1 TRP A 8 5.502 -3.067 4.157 1.00 0.00 H new ATOM 0 HE3 TRP A 8 7.281 0.291 0.410 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 5.519 -0.307 5.015 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 6.965 2.256 1.886 1.00 0.00 H new ATOM 0 HH2 TRP A 8 6.089 1.963 4.189 1.00 0.00 H new ATOM 168 N ARG A 9 6.230 -1.161 -3.209 1.00 0.00 N ATOM 169 CA ARG A 9 6.805 -0.896 -4.557 1.00 0.00 C ATOM 170 C ARG A 9 8.150 -0.183 -4.410 1.00 0.00 C ATOM 171 O ARG A 9 8.650 -0.002 -3.318 1.00 0.00 O ATOM 172 CB ARG A 9 5.789 0.010 -5.253 1.00 0.00 C ATOM 173 CG ARG A 9 4.629 -0.835 -5.781 1.00 0.00 C ATOM 174 CD ARG A 9 4.693 -0.895 -7.309 1.00 0.00 C ATOM 175 NE ARG A 9 3.525 -0.097 -7.775 1.00 0.00 N ATOM 176 CZ ARG A 9 3.263 -0.007 -9.050 1.00 0.00 C ATOM 177 NH1 ARG A 9 4.237 -0.002 -9.918 1.00 0.00 N ATOM 178 NH2 ARG A 9 2.026 0.078 -9.457 1.00 0.00 N ATOM 0 H ARG A 9 5.501 -0.512 -2.911 1.00 0.00 H new ATOM 0 HA ARG A 9 6.983 -1.810 -5.124 1.00 0.00 H new ATOM 0 HB2 ARG A 9 5.418 0.761 -4.556 1.00 0.00 H new ATOM 0 HB3 ARG A 9 6.266 0.546 -6.074 1.00 0.00 H new ATOM 0 HG2 ARG A 9 4.680 -1.841 -5.365 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.679 -0.406 -5.463 1.00 0.00 H new ATOM 0 HD2 ARG A 9 5.629 -0.479 -7.681 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.636 -1.923 -7.666 1.00 0.00 H new ATOM 0 HE ARG A 9 2.930 0.379 -7.097 1.00 0.00 H new ATOM 0 HH11 ARG A 9 5.204 -0.068 -9.600 1.00 0.00 H new ATOM 0 HH12 ARG A 9 4.032 0.068 -10.915 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.264 0.074 -8.778 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.821 0.148 -10.454 1.00 0.00 H new ATOM 192 N MET A 10 8.745 0.220 -5.498 1.00 0.00 N ATOM 193 CA MET A 10 10.061 0.913 -5.405 1.00 0.00 C ATOM 194 C MET A 10 9.858 2.396 -5.092 1.00 0.00 C ATOM 195 O MET A 10 8.839 2.977 -5.406 1.00 0.00 O ATOM 196 CB MET A 10 10.717 0.752 -6.780 1.00 0.00 C ATOM 197 CG MET A 10 10.351 -0.608 -7.388 1.00 0.00 C ATOM 198 SD MET A 10 11.546 -1.031 -8.679 1.00 0.00 S ATOM 199 CE MET A 10 10.407 -1.938 -9.754 1.00 0.00 C ATOM 0 H MET A 10 8.380 0.101 -6.443 1.00 0.00 H new ATOM 0 HA MET A 10 10.679 0.493 -4.611 1.00 0.00 H new ATOM 0 HB2 MET A 10 10.391 1.554 -7.442 1.00 0.00 H new ATOM 0 HB3 MET A 10 11.800 0.837 -6.686 1.00 0.00 H new ATOM 0 HG2 MET A 10 10.348 -1.376 -6.614 1.00 0.00 H new ATOM 0 HG3 MET A 10 9.345 -0.573 -7.806 1.00 0.00 H new ATOM 0 HE1 MET A 10 10.944 -2.297 -10.632 1.00 0.00 H new ATOM 0 HE2 MET A 10 9.991 -2.786 -9.210 1.00 0.00 H new ATOM 0 HE3 MET A 10 9.599 -1.277 -10.068 1.00 0.00 H new ATOM 209 N LYS A 11 10.828 3.009 -4.476 1.00 0.00 N ATOM 210 CA LYS A 11 10.710 4.457 -4.138 1.00 0.00 C ATOM 211 C LYS A 11 12.096 5.064 -3.940 1.00 0.00 C ATOM 212 O LYS A 11 13.080 4.584 -4.468 1.00 0.00 O ATOM 213 CB LYS A 11 9.909 4.503 -2.837 1.00 0.00 C ATOM 214 CG LYS A 11 8.591 5.239 -3.077 1.00 0.00 C ATOM 215 CD LYS A 11 8.065 5.791 -1.750 1.00 0.00 C ATOM 216 CE LYS A 11 6.886 6.729 -2.019 1.00 0.00 C ATOM 217 NZ LYS A 11 7.180 7.953 -1.222 1.00 0.00 N ATOM 0 H LYS A 11 11.703 2.569 -4.190 1.00 0.00 H new ATOM 0 HA LYS A 11 10.224 5.027 -4.930 1.00 0.00 H new ATOM 0 HB2 LYS A 11 9.714 3.491 -2.482 1.00 0.00 H new ATOM 0 HB3 LYS A 11 10.484 5.008 -2.061 1.00 0.00 H new ATOM 0 HG2 LYS A 11 8.740 6.052 -3.787 1.00 0.00 H new ATOM 0 HG3 LYS A 11 7.859 4.562 -3.517 1.00 0.00 H new ATOM 0 HD2 LYS A 11 7.752 4.972 -1.102 1.00 0.00 H new ATOM 0 HD3 LYS A 11 8.857 6.326 -1.227 1.00 0.00 H new ATOM 0 HE2 LYS A 11 6.799 6.960 -3.081 1.00 0.00 H new ATOM 0 HE3 LYS A 11 5.943 6.276 -1.714 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 6.415 8.645 -1.354 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 7.250 7.703 -0.215 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 8.080 8.366 -1.540 1.00 0.00 H new ATOM 231 N LYS A 12 12.174 6.126 -3.192 1.00 0.00 N ATOM 232 CA LYS A 12 13.494 6.785 -2.957 1.00 0.00 C ATOM 233 C LYS A 12 14.521 5.773 -2.444 1.00 0.00 C ATOM 234 O LYS A 12 14.342 4.576 -2.540 1.00 0.00 O ATOM 235 CB LYS A 12 13.242 7.858 -1.896 1.00 0.00 C ATOM 236 CG LYS A 12 11.974 8.644 -2.241 1.00 0.00 C ATOM 237 CD LYS A 12 12.304 10.136 -2.319 1.00 0.00 C ATOM 238 CE LYS A 12 12.950 10.587 -1.007 1.00 0.00 C ATOM 239 NZ LYS A 12 13.104 12.062 -1.142 1.00 0.00 N ATOM 0 H LYS A 12 11.380 6.570 -2.730 1.00 0.00 H new ATOM 0 HA LYS A 12 13.893 7.209 -3.879 1.00 0.00 H new ATOM 0 HB2 LYS A 12 13.137 7.394 -0.915 1.00 0.00 H new ATOM 0 HB3 LYS A 12 14.095 8.534 -1.840 1.00 0.00 H new ATOM 0 HG2 LYS A 12 11.568 8.300 -3.192 1.00 0.00 H new ATOM 0 HG3 LYS A 12 11.208 8.469 -1.486 1.00 0.00 H new ATOM 0 HD2 LYS A 12 12.979 10.326 -3.153 1.00 0.00 H new ATOM 0 HD3 LYS A 12 11.397 10.710 -2.506 1.00 0.00 H new ATOM 0 HE2 LYS A 12 12.325 10.332 -0.151 1.00 0.00 H new ATOM 0 HE3 LYS A 12 13.914 10.102 -0.854 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 13.541 12.446 -0.280 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 13.709 12.274 -1.961 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 12.170 12.497 -1.280 1.00 0.00 H new ATOM 289 N PRO A 16 10.860 1.758 0.328 1.00 0.00 N ATOM 290 CA PRO A 16 9.896 1.185 -0.641 1.00 0.00 C ATOM 291 C PRO A 16 8.560 1.932 -0.565 1.00 0.00 C ATOM 292 O PRO A 16 8.403 2.866 0.196 1.00 0.00 O ATOM 293 CB PRO A 16 9.742 -0.261 -0.172 1.00 0.00 C ATOM 294 CG PRO A 16 10.086 -0.243 1.286 1.00 0.00 C ATOM 295 CD PRO A 16 11.007 0.927 1.526 1.00 0.00 C ATOM 0 HA PRO A 16 10.226 1.259 -1.677 1.00 0.00 H new ATOM 0 HB2 PRO A 16 8.725 -0.620 -0.332 1.00 0.00 H new ATOM 0 HB3 PRO A 16 10.405 -0.926 -0.724 1.00 0.00 H new ATOM 0 HG2 PRO A 16 9.184 -0.150 1.891 1.00 0.00 H new ATOM 0 HG3 PRO A 16 10.569 -1.176 1.576 1.00 0.00 H new ATOM 0 HD2 PRO A 16 10.728 1.475 2.426 1.00 0.00 H new ATOM 0 HD3 PRO A 16 12.038 0.600 1.659 1.00 0.00 H new ATOM 303 N SER A 17 7.593 1.522 -1.341 1.00 0.00 N ATOM 304 CA SER A 17 6.266 2.204 -1.306 1.00 0.00 C ATOM 305 C SER A 17 5.140 1.166 -1.374 1.00 0.00 C ATOM 306 O SER A 17 4.757 0.725 -2.440 1.00 0.00 O ATOM 307 CB SER A 17 6.244 3.096 -2.545 1.00 0.00 C ATOM 308 OG SER A 17 7.152 2.580 -3.510 1.00 0.00 O ATOM 0 H SER A 17 7.664 0.745 -1.998 1.00 0.00 H new ATOM 0 HA SER A 17 6.120 2.777 -0.390 1.00 0.00 H new ATOM 0 HB2 SER A 17 5.237 3.136 -2.961 1.00 0.00 H new ATOM 0 HB3 SER A 17 6.520 4.116 -2.278 1.00 0.00 H new ATOM 0 HG SER A 17 6.757 2.656 -4.404 1.00 0.00 H new ATOM 314 N ILE A 18 4.611 0.767 -0.248 1.00 0.00 N ATOM 315 CA ILE A 18 3.516 -0.247 -0.261 1.00 0.00 C ATOM 316 C ILE A 18 2.205 0.398 -0.731 1.00 0.00 C ATOM 317 O ILE A 18 1.682 1.300 -0.107 1.00 0.00 O ATOM 318 CB ILE A 18 3.431 -0.760 1.191 1.00 0.00 C ATOM 319 CG1 ILE A 18 3.264 -2.281 1.179 1.00 0.00 C ATOM 320 CG2 ILE A 18 2.250 -0.133 1.937 1.00 0.00 C ATOM 321 CD1 ILE A 18 3.302 -2.812 2.613 1.00 0.00 C ATOM 0 H ILE A 18 4.888 1.097 0.676 1.00 0.00 H new ATOM 0 HA ILE A 18 3.704 -1.069 -0.951 1.00 0.00 H new ATOM 0 HB ILE A 18 4.350 -0.480 1.706 1.00 0.00 H new ATOM 0 HG12 ILE A 18 2.320 -2.550 0.706 1.00 0.00 H new ATOM 0 HG13 ILE A 18 4.058 -2.740 0.589 1.00 0.00 H new ATOM 0 HG21 ILE A 18 2.219 -0.516 2.957 1.00 0.00 H new ATOM 0 HG22 ILE A 18 2.368 0.950 1.960 1.00 0.00 H new ATOM 0 HG23 ILE A 18 1.321 -0.386 1.426 1.00 0.00 H new ATOM 0 HD11 ILE A 18 3.183 -3.895 2.603 1.00 0.00 H new ATOM 0 HD12 ILE A 18 4.258 -2.556 3.071 1.00 0.00 H new ATOM 0 HD13 ILE A 18 2.492 -2.363 3.189 1.00 0.00 H new ATOM 333 N THR A 19 1.674 -0.060 -1.833 1.00 0.00 N ATOM 334 CA THR A 19 0.401 0.523 -2.347 1.00 0.00 C ATOM 335 C THR A 19 -0.696 -0.537 -2.352 1.00 0.00 C ATOM 336 O THR A 19 -0.465 -1.683 -2.033 1.00 0.00 O ATOM 337 CB THR A 19 0.704 0.969 -3.779 1.00 0.00 C ATOM 338 OG1 THR A 19 -0.517 1.139 -4.485 1.00 0.00 O ATOM 339 CG2 THR A 19 1.559 -0.086 -4.484 1.00 0.00 C ATOM 0 H THR A 19 2.067 -0.812 -2.399 1.00 0.00 H new ATOM 0 HA THR A 19 0.055 1.350 -1.728 1.00 0.00 H new ATOM 0 HB THR A 19 1.250 1.912 -3.755 1.00 0.00 H new ATOM 0 HG1 THR A 19 -0.327 1.426 -5.402 1.00 0.00 H new ATOM 0 HG21 THR A 19 1.771 0.239 -5.503 1.00 0.00 H new ATOM 0 HG22 THR A 19 2.496 -0.216 -3.943 1.00 0.00 H new ATOM 0 HG23 THR A 19 1.020 -1.033 -4.509 1.00 0.00 H new ATOM 347 N CYS A 20 -1.886 -0.165 -2.721 1.00 0.00 N ATOM 348 CA CYS A 20 -2.995 -1.159 -2.752 1.00 0.00 C ATOM 349 C CYS A 20 -2.899 -1.994 -4.031 1.00 0.00 C ATOM 350 O CYS A 20 -2.982 -1.477 -5.127 1.00 0.00 O ATOM 351 CB CYS A 20 -4.277 -0.327 -2.745 1.00 0.00 C ATOM 352 SG CYS A 20 -5.710 -1.430 -2.791 1.00 0.00 S ATOM 0 H CYS A 20 -2.141 0.782 -3.002 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.962 -1.851 -1.910 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -4.313 0.297 -1.852 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.293 0.344 -3.604 1.00 0.00 H new ATOM 357 N VAL A 21 -2.714 -3.282 -3.906 1.00 0.00 N ATOM 358 CA VAL A 21 -2.603 -4.131 -5.128 1.00 0.00 C ATOM 359 C VAL A 21 -3.842 -5.007 -5.273 1.00 0.00 C ATOM 360 O VAL A 21 -3.821 -6.054 -5.889 1.00 0.00 O ATOM 361 CB VAL A 21 -1.327 -4.979 -4.936 1.00 0.00 C ATOM 362 CG1 VAL A 21 -0.286 -4.192 -4.134 1.00 0.00 C ATOM 363 CG2 VAL A 21 -1.657 -6.270 -4.177 1.00 0.00 C ATOM 0 H VAL A 21 -2.636 -3.779 -3.019 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.538 -3.535 -6.039 1.00 0.00 H new ATOM 0 HB VAL A 21 -0.928 -5.223 -5.921 1.00 0.00 H new ATOM 0 HG11 VAL A 21 0.609 -4.800 -4.005 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.030 -3.278 -4.669 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -0.696 -3.938 -3.157 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.749 -6.859 -4.048 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -2.070 -6.022 -3.199 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.387 -6.848 -4.743 1.00 0.00 H new ATOM 373 N ARG A 22 -4.918 -4.567 -4.710 1.00 0.00 N ATOM 374 CA ARG A 22 -6.188 -5.339 -4.796 1.00 0.00 C ATOM 375 C ARG A 22 -7.374 -4.442 -4.440 1.00 0.00 C ATOM 376 O ARG A 22 -7.512 -4.004 -3.316 1.00 0.00 O ATOM 377 CB ARG A 22 -6.040 -6.464 -3.774 1.00 0.00 C ATOM 378 CG ARG A 22 -7.191 -7.459 -3.939 1.00 0.00 C ATOM 379 CD ARG A 22 -6.685 -8.710 -4.661 1.00 0.00 C ATOM 380 NE ARG A 22 -7.688 -8.968 -5.732 1.00 0.00 N ATOM 381 CZ ARG A 22 -7.946 -8.047 -6.619 1.00 0.00 C ATOM 382 NH1 ARG A 22 -7.066 -7.764 -7.541 1.00 0.00 N ATOM 383 NH2 ARG A 22 -9.083 -7.408 -6.586 1.00 0.00 N ATOM 0 H ARG A 22 -4.980 -3.695 -4.185 1.00 0.00 H new ATOM 0 HA ARG A 22 -6.370 -5.724 -5.799 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -5.085 -6.971 -3.911 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -6.041 -6.054 -2.764 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -7.596 -7.728 -2.963 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -8.002 -7.002 -4.506 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -5.692 -8.549 -5.081 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -6.610 -9.556 -3.978 1.00 0.00 H new ATOM 0 HE ARG A 22 -8.173 -9.865 -5.772 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -6.177 -8.263 -7.568 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -7.268 -7.044 -8.235 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -9.771 -7.628 -5.866 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -9.284 -6.688 -7.280 1.00 0.00 H new ATOM 397 N ARG A 23 -8.232 -4.160 -5.378 1.00 0.00 N ATOM 398 CA ARG A 23 -9.399 -3.292 -5.070 1.00 0.00 C ATOM 399 C ARG A 23 -10.619 -4.151 -4.728 1.00 0.00 C ATOM 400 O ARG A 23 -11.669 -4.023 -5.326 1.00 0.00 O ATOM 401 CB ARG A 23 -9.639 -2.497 -6.351 1.00 0.00 C ATOM 402 CG ARG A 23 -8.406 -1.649 -6.664 1.00 0.00 C ATOM 403 CD ARG A 23 -8.697 -0.744 -7.863 1.00 0.00 C ATOM 404 NE ARG A 23 -8.357 0.630 -7.399 1.00 0.00 N ATOM 405 CZ ARG A 23 -7.242 1.189 -7.782 1.00 0.00 C ATOM 406 NH1 ARG A 23 -6.212 0.449 -8.092 1.00 0.00 N ATOM 407 NH2 ARG A 23 -7.157 2.489 -7.855 1.00 0.00 N ATOM 0 H ARG A 23 -8.176 -4.492 -6.341 1.00 0.00 H new ATOM 0 HA ARG A 23 -9.223 -2.642 -4.213 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -9.847 -3.175 -7.179 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -10.514 -1.857 -6.236 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -8.137 -1.046 -5.797 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -7.554 -2.294 -6.880 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -8.097 -1.029 -8.727 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -9.742 -0.812 -8.164 1.00 0.00 H new ATOM 0 HE ARG A 23 -8.995 1.133 -6.783 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -6.278 -0.567 -8.035 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -5.341 0.887 -8.391 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -7.962 3.067 -7.613 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -6.286 2.927 -8.154 1.00 0.00 H new ATOM 421 N ALA A 24 -10.487 -5.026 -3.770 1.00 0.00 N ATOM 422 CA ALA A 24 -11.636 -5.895 -3.388 1.00 0.00 C ATOM 423 C ALA A 24 -12.769 -5.047 -2.803 1.00 0.00 C ATOM 424 O ALA A 24 -12.547 -4.179 -1.982 1.00 0.00 O ATOM 425 CB ALA A 24 -11.077 -6.846 -2.329 1.00 0.00 C ATOM 0 H ALA A 24 -9.632 -5.177 -3.234 1.00 0.00 H new ATOM 0 HA ALA A 24 -12.050 -6.432 -4.241 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -11.864 -7.522 -1.995 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -10.259 -7.426 -2.756 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -10.709 -6.270 -1.480 1.00 0.00 H new