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 -156:sc= -0.17 (180deg=-1.54!) 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 -159:sc= -2.81! USER MOD Single : A 19 THR OG1 : rot -170:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 45 N CYS A 3 -8.072 -2.844 0.980 1.00 0.00 N ATOM 46 CA CYS A 3 -7.210 -3.637 0.058 1.00 0.00 C ATOM 47 C CYS A 3 -7.032 -5.059 0.583 1.00 0.00 C ATOM 48 O CYS A 3 -7.818 -5.550 1.369 1.00 0.00 O ATOM 49 CB CYS A 3 -5.866 -2.914 0.041 1.00 0.00 C ATOM 50 SG CYS A 3 -5.127 -3.070 -1.602 1.00 0.00 S ATOM 0 HA CYS A 3 -7.648 -3.714 -0.937 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.002 -1.862 0.293 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.202 -3.339 0.793 1.00 0.00 H new ATOM 55 N ARG A 4 -6.004 -5.722 0.144 1.00 0.00 N ATOM 56 CA ARG A 4 -5.765 -7.120 0.605 1.00 0.00 C ATOM 57 C ARG A 4 -4.267 -7.456 0.615 1.00 0.00 C ATOM 58 O ARG A 4 -3.810 -8.239 1.423 1.00 0.00 O ATOM 59 CB ARG A 4 -6.513 -7.997 -0.405 1.00 0.00 C ATOM 60 CG ARG A 4 -5.979 -9.429 -0.348 1.00 0.00 C ATOM 61 CD ARG A 4 -4.745 -9.549 -1.246 1.00 0.00 C ATOM 62 NE ARG A 4 -4.767 -10.951 -1.744 1.00 0.00 N ATOM 63 CZ ARG A 4 -3.749 -11.737 -1.528 1.00 0.00 C ATOM 64 NH1 ARG A 4 -3.208 -11.793 -0.341 1.00 0.00 N ATOM 65 NH2 ARG A 4 -3.271 -12.470 -2.497 1.00 0.00 N ATOM 0 H ARG A 4 -5.316 -5.359 -0.515 1.00 0.00 H new ATOM 0 HA ARG A 4 -6.113 -7.275 1.626 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -7.581 -7.989 -0.186 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -6.391 -7.594 -1.410 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -5.722 -9.692 0.678 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -6.749 -10.129 -0.674 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -4.786 -8.837 -2.070 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -3.831 -9.342 -0.690 1.00 0.00 H new ATOM 0 HE ARG A 4 -5.579 -11.298 -2.255 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -3.582 -11.222 0.417 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -2.412 -12.408 -0.172 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -3.694 -12.428 -3.424 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -2.475 -13.084 -2.327 1.00 0.00 H new ATOM 79 N ARG A 5 -3.498 -6.886 -0.274 1.00 0.00 N ATOM 80 CA ARG A 5 -2.037 -7.208 -0.293 1.00 0.00 C ATOM 81 C ARG A 5 -1.197 -5.983 -0.661 1.00 0.00 C ATOM 82 O ARG A 5 -0.777 -5.825 -1.790 1.00 0.00 O ATOM 83 CB ARG A 5 -1.886 -8.291 -1.361 1.00 0.00 C ATOM 84 CG ARG A 5 -1.521 -9.620 -0.695 1.00 0.00 C ATOM 85 CD ARG A 5 -0.069 -9.570 -0.216 1.00 0.00 C ATOM 86 NE ARG A 5 0.460 -10.941 -0.453 1.00 0.00 N ATOM 87 CZ ARG A 5 1.167 -11.193 -1.521 1.00 0.00 C ATOM 88 NH1 ARG A 5 0.833 -10.659 -2.665 1.00 0.00 N ATOM 89 NH2 ARG A 5 2.206 -11.977 -1.447 1.00 0.00 N ATOM 0 H ARG A 5 -3.810 -6.220 -0.980 1.00 0.00 H new ATOM 0 HA ARG A 5 -1.689 -7.533 0.687 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -2.815 -8.396 -1.921 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -1.114 -8.006 -2.076 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -2.186 -9.812 0.147 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -1.654 -10.441 -1.400 1.00 0.00 H new ATOM 0 HD2 ARG A 5 0.504 -8.825 -0.768 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -0.010 -9.301 0.839 1.00 0.00 H new ATOM 0 HE ARG A 5 0.270 -11.684 0.219 1.00 0.00 H new ATOM 0 HH11 ARG A 5 0.020 -10.046 -2.724 1.00 0.00 H new ATOM 0 HH12 ARG A 5 1.385 -10.855 -3.500 1.00 0.00 H new ATOM 0 HH21 ARG A 5 2.467 -12.394 -0.554 1.00 0.00 H new ATOM 0 HH22 ARG A 5 2.757 -12.173 -2.282 1.00 0.00 H new ATOM 103 N TRP A 6 -0.931 -5.121 0.283 1.00 0.00 N ATOM 104 CA TRP A 6 -0.104 -3.926 -0.016 1.00 0.00 C ATOM 105 C TRP A 6 1.326 -4.354 -0.364 1.00 0.00 C ATOM 106 O TRP A 6 2.114 -4.671 0.505 1.00 0.00 O ATOM 107 CB TRP A 6 -0.131 -3.113 1.272 1.00 0.00 C ATOM 108 CG TRP A 6 -1.508 -2.616 1.471 1.00 0.00 C ATOM 109 CD1 TRP A 6 -2.487 -3.284 2.096 1.00 0.00 C ATOM 110 CD2 TRP A 6 -2.073 -1.360 1.035 1.00 0.00 C ATOM 111 NE1 TRP A 6 -3.635 -2.515 2.071 1.00 0.00 N ATOM 112 CE2 TRP A 6 -3.425 -1.310 1.428 1.00 0.00 C ATOM 113 CE3 TRP A 6 -1.535 -0.273 0.343 1.00 0.00 C ATOM 114 CZ2 TRP A 6 -4.227 -0.205 1.139 1.00 0.00 C ATOM 115 CZ3 TRP A 6 -2.333 0.846 0.047 1.00 0.00 C ATOM 116 CH2 TRP A 6 -3.678 0.880 0.446 1.00 0.00 C ATOM 0 H TRP A 6 -1.253 -5.196 1.248 1.00 0.00 H new ATOM 0 HA TRP A 6 -0.475 -3.354 -0.867 1.00 0.00 H new ATOM 0 HB2 TRP A 6 0.178 -3.728 2.117 1.00 0.00 H new ATOM 0 HB3 TRP A 6 0.569 -2.280 1.211 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -2.394 -4.262 2.545 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -4.526 -2.801 2.477 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -0.500 -0.292 0.034 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -5.262 -0.187 1.447 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -1.909 1.682 -0.489 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -4.288 1.742 0.219 1.00 0.00 H new ATOM 127 N GLN A 7 1.666 -4.377 -1.623 1.00 0.00 N ATOM 128 CA GLN A 7 3.044 -4.796 -2.014 1.00 0.00 C ATOM 129 C GLN A 7 3.989 -3.590 -2.036 1.00 0.00 C ATOM 130 O GLN A 7 3.857 -2.700 -2.853 1.00 0.00 O ATOM 131 CB GLN A 7 2.891 -5.393 -3.416 1.00 0.00 C ATOM 132 CG GLN A 7 4.261 -5.471 -4.094 1.00 0.00 C ATOM 133 CD GLN A 7 4.089 -5.946 -5.538 1.00 0.00 C ATOM 134 OE1 GLN A 7 3.905 -7.122 -5.785 1.00 0.00 O ATOM 135 NE2 GLN A 7 4.142 -5.076 -6.509 1.00 0.00 N ATOM 0 H GLN A 7 1.052 -4.125 -2.397 1.00 0.00 H new ATOM 0 HA GLN A 7 3.472 -5.510 -1.311 1.00 0.00 H new ATOM 0 HB2 GLN A 7 2.449 -6.387 -3.352 1.00 0.00 H new ATOM 0 HB3 GLN A 7 2.214 -4.780 -4.011 1.00 0.00 H new ATOM 0 HG2 GLN A 7 4.744 -4.494 -4.076 1.00 0.00 H new ATOM 0 HG3 GLN A 7 4.910 -6.157 -3.549 1.00 0.00 H new ATOM 0 HE21 GLN A 7 4.296 -4.089 -6.302 1.00 0.00 H new ATOM 0 HE22 GLN A 7 4.029 -5.383 -7.475 1.00 0.00 H new ATOM 144 N TRP A 8 4.945 -3.557 -1.146 1.00 0.00 N ATOM 145 CA TRP A 8 5.900 -2.416 -1.113 1.00 0.00 C ATOM 146 C TRP A 8 6.501 -2.182 -2.500 1.00 0.00 C ATOM 147 O TRP A 8 7.335 -2.936 -2.960 1.00 0.00 O ATOM 148 CB TRP A 8 6.980 -2.841 -0.126 1.00 0.00 C ATOM 149 CG TRP A 8 6.541 -2.472 1.249 1.00 0.00 C ATOM 150 CD1 TRP A 8 6.109 -3.342 2.176 1.00 0.00 C ATOM 151 CD2 TRP A 8 6.470 -1.156 1.860 1.00 0.00 C ATOM 152 NE1 TRP A 8 5.783 -2.649 3.325 1.00 0.00 N ATOM 153 CE2 TRP A 8 5.990 -1.294 3.180 1.00 0.00 C ATOM 154 CE3 TRP A 8 6.777 0.127 1.398 1.00 0.00 C ATOM 155 CZ2 TRP A 8 5.821 -0.190 4.017 1.00 0.00 C ATOM 156 CZ3 TRP A 8 6.609 1.245 2.232 1.00 0.00 C ATOM 157 CH2 TRP A 8 6.132 1.085 3.541 1.00 0.00 C ATOM 0 H TRP A 8 5.104 -4.275 -0.439 1.00 0.00 H new ATOM 0 HA TRP A 8 5.419 -1.483 -0.819 1.00 0.00 H new ATOM 0 HB2 TRP A 8 7.151 -3.915 -0.193 1.00 0.00 H new ATOM 0 HB3 TRP A 8 7.924 -2.352 -0.365 1.00 0.00 H new ATOM 0 HD1 TRP A 8 6.029 -4.411 2.044 1.00 0.00 H new ATOM 0 HE1 TRP A 8 5.432 -3.086 4.177 1.00 0.00 H new ATOM 0 HE3 TRP A 8 7.146 0.260 0.392 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 5.453 -0.321 5.024 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 6.848 2.232 1.864 1.00 0.00 H new ATOM 0 HH2 TRP A 8 6.005 1.947 4.180 1.00 0.00 H new ATOM 168 N ARG A 9 6.088 -1.142 -3.168 1.00 0.00 N ATOM 169 CA ARG A 9 6.640 -0.862 -4.523 1.00 0.00 C ATOM 170 C ARG A 9 8.014 -0.204 -4.397 1.00 0.00 C ATOM 171 O ARG A 9 8.519 -0.007 -3.309 1.00 0.00 O ATOM 172 CB ARG A 9 5.642 0.100 -5.166 1.00 0.00 C ATOM 173 CG ARG A 9 4.371 -0.661 -5.548 1.00 0.00 C ATOM 174 CD ARG A 9 3.476 0.238 -6.406 1.00 0.00 C ATOM 175 NE ARG A 9 4.046 0.148 -7.779 1.00 0.00 N ATOM 176 CZ ARG A 9 3.337 0.530 -8.806 1.00 0.00 C ATOM 177 NH1 ARG A 9 2.060 0.264 -8.852 1.00 0.00 N ATOM 178 NH2 ARG A 9 3.905 1.177 -9.787 1.00 0.00 N ATOM 0 H ARG A 9 5.393 -0.474 -2.835 1.00 0.00 H new ATOM 0 HA ARG A 9 6.770 -1.767 -5.116 1.00 0.00 H new ATOM 0 HB2 ARG A 9 5.401 0.907 -4.474 1.00 0.00 H new ATOM 0 HB3 ARG A 9 6.083 0.560 -6.051 1.00 0.00 H new ATOM 0 HG2 ARG A 9 4.628 -1.567 -6.097 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.837 -0.973 -4.650 1.00 0.00 H new ATOM 0 HD2 ARG A 9 2.440 -0.101 -6.385 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.483 1.265 -6.042 1.00 0.00 H new ATOM 0 HE ARG A 9 4.990 -0.212 -7.917 1.00 0.00 H new ATOM 0 HH11 ARG A 9 1.617 -0.242 -8.085 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.505 0.562 -9.654 1.00 0.00 H new ATOM 0 HH21 ARG A 9 4.903 1.384 -9.751 1.00 0.00 H new ATOM 0 HH22 ARG A 9 3.351 1.475 -10.590 1.00 0.00 H new ATOM 192 N MET A 10 8.626 0.137 -5.496 1.00 0.00 N ATOM 193 CA MET A 10 9.969 0.778 -5.427 1.00 0.00 C ATOM 194 C MET A 10 9.825 2.280 -5.175 1.00 0.00 C ATOM 195 O MET A 10 8.818 2.881 -5.492 1.00 0.00 O ATOM 196 CB MET A 10 10.617 0.533 -6.793 1.00 0.00 C ATOM 197 CG MET A 10 10.222 -0.847 -7.328 1.00 0.00 C ATOM 198 SD MET A 10 11.503 -1.448 -8.457 1.00 0.00 S ATOM 199 CE MET A 10 11.713 0.084 -9.397 1.00 0.00 C ATOM 0 H MET A 10 8.256 0.000 -6.437 1.00 0.00 H new ATOM 0 HA MET A 10 10.570 0.367 -4.616 1.00 0.00 H new ATOM 0 HB2 MET A 10 10.305 1.306 -7.495 1.00 0.00 H new ATOM 0 HB3 MET A 10 11.701 0.600 -6.706 1.00 0.00 H new ATOM 0 HG2 MET A 10 10.094 -1.546 -6.501 1.00 0.00 H new ATOM 0 HG3 MET A 10 9.265 -0.787 -7.846 1.00 0.00 H new ATOM 0 HE1 MET A 10 12.116 -0.147 -10.383 1.00 0.00 H new ATOM 0 HE2 MET A 10 10.748 0.579 -9.506 1.00 0.00 H new ATOM 0 HE3 MET A 10 12.402 0.743 -8.869 1.00 0.00 H new ATOM 209 N LYS A 11 10.827 2.885 -4.606 1.00 0.00 N ATOM 210 CA LYS A 11 10.762 4.348 -4.329 1.00 0.00 C ATOM 211 C LYS A 11 12.166 4.908 -4.118 1.00 0.00 C ATOM 212 O LYS A 11 13.140 4.375 -4.609 1.00 0.00 O ATOM 213 CB LYS A 11 9.931 4.472 -3.054 1.00 0.00 C ATOM 214 CG LYS A 11 8.637 5.230 -3.361 1.00 0.00 C ATOM 215 CD LYS A 11 8.432 6.334 -2.321 1.00 0.00 C ATOM 216 CE LYS A 11 8.843 7.682 -2.918 1.00 0.00 C ATOM 217 NZ LYS A 11 7.576 8.458 -3.018 1.00 0.00 N ATOM 0 H LYS A 11 11.693 2.429 -4.319 1.00 0.00 H new ATOM 0 HA LYS A 11 10.322 4.907 -5.155 1.00 0.00 H new ATOM 0 HB2 LYS A 11 9.701 3.482 -2.659 1.00 0.00 H new ATOM 0 HB3 LYS A 11 10.499 4.997 -2.286 1.00 0.00 H new ATOM 0 HG2 LYS A 11 8.685 5.662 -4.361 1.00 0.00 H new ATOM 0 HG3 LYS A 11 7.790 4.544 -3.350 1.00 0.00 H new ATOM 0 HD2 LYS A 11 7.388 6.366 -2.010 1.00 0.00 H new ATOM 0 HD3 LYS A 11 9.024 6.123 -1.430 1.00 0.00 H new ATOM 0 HE2 LYS A 11 9.569 8.190 -2.283 1.00 0.00 H new ATOM 0 HE3 LYS A 11 9.308 7.556 -3.896 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 7.775 9.397 -3.419 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 6.907 7.953 -3.633 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 7.160 8.567 -2.071 1.00 0.00 H new ATOM 231 N LYS A 12 12.267 5.989 -3.403 1.00 0.00 N ATOM 232 CA LYS A 12 13.605 6.609 -3.157 1.00 0.00 C ATOM 233 C LYS A 12 14.592 5.579 -2.600 1.00 0.00 C ATOM 234 O LYS A 12 14.380 4.385 -2.672 1.00 0.00 O ATOM 235 CB LYS A 12 13.369 7.716 -2.127 1.00 0.00 C ATOM 236 CG LYS A 12 12.143 8.543 -2.523 1.00 0.00 C ATOM 237 CD LYS A 12 12.530 10.020 -2.611 1.00 0.00 C ATOM 238 CE LYS A 12 13.611 10.202 -3.679 1.00 0.00 C ATOM 239 NZ LYS A 12 13.855 11.671 -3.731 1.00 0.00 N ATOM 0 H LYS A 12 11.480 6.476 -2.974 1.00 0.00 H new ATOM 0 HA LYS A 12 14.034 6.995 -4.082 1.00 0.00 H new ATOM 0 HB2 LYS A 12 13.221 7.280 -1.139 1.00 0.00 H new ATOM 0 HB3 LYS A 12 14.247 8.359 -2.063 1.00 0.00 H new ATOM 0 HG2 LYS A 12 11.754 8.200 -3.482 1.00 0.00 H new ATOM 0 HG3 LYS A 12 11.348 8.408 -1.790 1.00 0.00 H new ATOM 0 HD2 LYS A 12 11.655 10.622 -2.857 1.00 0.00 H new ATOM 0 HD3 LYS A 12 12.895 10.369 -1.645 1.00 0.00 H new ATOM 0 HE2 LYS A 12 14.520 9.660 -3.418 1.00 0.00 H new ATOM 0 HE3 LYS A 12 13.280 9.822 -4.645 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 14.586 11.877 -4.442 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 12.974 12.160 -3.988 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 14.176 12.003 -2.799 1.00 0.00 H new ATOM 289 N PRO A 16 10.765 1.757 0.274 1.00 0.00 N ATOM 290 CA PRO A 16 9.764 1.181 -0.655 1.00 0.00 C ATOM 291 C PRO A 16 8.428 1.918 -0.517 1.00 0.00 C ATOM 292 O PRO A 16 8.275 2.795 0.311 1.00 0.00 O ATOM 293 CB PRO A 16 9.640 -0.270 -0.186 1.00 0.00 C ATOM 294 CG PRO A 16 10.048 -0.249 1.255 1.00 0.00 C ATOM 295 CD PRO A 16 11.013 0.896 1.431 1.00 0.00 C ATOM 0 HA PRO A 16 10.049 1.262 -1.704 1.00 0.00 H new ATOM 0 HB2 PRO A 16 8.620 -0.636 -0.302 1.00 0.00 H new ATOM 0 HB3 PRO A 16 10.283 -0.929 -0.769 1.00 0.00 H new ATOM 0 HG2 PRO A 16 9.178 -0.121 1.899 1.00 0.00 H new ATOM 0 HG3 PRO A 16 10.516 -1.193 1.536 1.00 0.00 H new ATOM 0 HD2 PRO A 16 10.835 1.426 2.367 1.00 0.00 H new ATOM 0 HD3 PRO A 16 12.045 0.547 1.453 1.00 0.00 H new ATOM 303 N SER A 17 7.455 1.562 -1.312 1.00 0.00 N ATOM 304 CA SER A 17 6.124 2.233 -1.216 1.00 0.00 C ATOM 305 C SER A 17 5.007 1.189 -1.299 1.00 0.00 C ATOM 306 O SER A 17 4.627 0.759 -2.371 1.00 0.00 O ATOM 307 CB SER A 17 6.065 3.177 -2.416 1.00 0.00 C ATOM 308 OG SER A 17 6.205 4.518 -1.965 1.00 0.00 O ATOM 0 H SER A 17 7.523 0.835 -2.024 1.00 0.00 H new ATOM 0 HA SER A 17 5.996 2.767 -0.275 1.00 0.00 H new ATOM 0 HB2 SER A 17 6.858 2.934 -3.124 1.00 0.00 H new ATOM 0 HB3 SER A 17 5.119 3.055 -2.943 1.00 0.00 H new ATOM 0 HG SER A 17 5.845 5.130 -2.641 1.00 0.00 H new ATOM 314 N ILE A 18 4.479 0.772 -0.180 1.00 0.00 N ATOM 315 CA ILE A 18 3.392 -0.251 -0.208 1.00 0.00 C ATOM 316 C ILE A 18 2.082 0.386 -0.690 1.00 0.00 C ATOM 317 O ILE A 18 1.513 1.243 -0.042 1.00 0.00 O ATOM 318 CB ILE A 18 3.302 -0.780 1.239 1.00 0.00 C ATOM 319 CG1 ILE A 18 3.114 -2.297 1.209 1.00 0.00 C ATOM 320 CG2 ILE A 18 2.130 -0.148 1.995 1.00 0.00 C ATOM 321 CD1 ILE A 18 3.217 -2.855 2.629 1.00 0.00 C ATOM 0 H ILE A 18 4.751 1.093 0.749 1.00 0.00 H new ATOM 0 HA ILE A 18 3.591 -1.069 -0.901 1.00 0.00 H new ATOM 0 HB ILE A 18 4.225 -0.517 1.755 1.00 0.00 H new ATOM 0 HG12 ILE A 18 2.143 -2.545 0.780 1.00 0.00 H new ATOM 0 HG13 ILE A 18 3.871 -2.755 0.572 1.00 0.00 H new ATOM 0 HG21 ILE A 18 2.096 -0.543 3.010 1.00 0.00 H new ATOM 0 HG22 ILE A 18 2.261 0.934 2.031 1.00 0.00 H new ATOM 0 HG23 ILE A 18 1.197 -0.384 1.483 1.00 0.00 H new ATOM 0 HD11 ILE A 18 3.083 -3.936 2.606 1.00 0.00 H new ATOM 0 HD12 ILE A 18 4.198 -2.620 3.042 1.00 0.00 H new ATOM 0 HD13 ILE A 18 2.444 -2.407 3.253 1.00 0.00 H new ATOM 333 N THR A 19 1.608 -0.028 -1.831 1.00 0.00 N ATOM 334 CA THR A 19 0.342 0.544 -2.368 1.00 0.00 C ATOM 335 C THR A 19 -0.755 -0.521 -2.344 1.00 0.00 C ATOM 336 O THR A 19 -0.508 -1.668 -2.034 1.00 0.00 O ATOM 337 CB THR A 19 0.669 0.950 -3.805 1.00 0.00 C ATOM 338 OG1 THR A 19 1.846 1.746 -3.814 1.00 0.00 O ATOM 339 CG2 THR A 19 -0.496 1.750 -4.390 1.00 0.00 C ATOM 0 H THR A 19 2.044 -0.740 -2.417 1.00 0.00 H new ATOM 0 HA THR A 19 -0.018 1.390 -1.783 1.00 0.00 H new ATOM 0 HB THR A 19 0.830 0.056 -4.408 1.00 0.00 H new ATOM 0 HG1 THR A 19 1.970 2.137 -4.704 1.00 0.00 H new ATOM 0 HG21 THR A 19 -0.261 2.039 -5.415 1.00 0.00 H new ATOM 0 HG22 THR A 19 -1.398 1.138 -4.383 1.00 0.00 H new ATOM 0 HG23 THR A 19 -0.661 2.645 -3.790 1.00 0.00 H new ATOM 347 N CYS A 20 -1.963 -0.157 -2.667 1.00 0.00 N ATOM 348 CA CYS A 20 -3.066 -1.159 -2.656 1.00 0.00 C ATOM 349 C CYS A 20 -3.020 -2.008 -3.929 1.00 0.00 C ATOM 350 O CYS A 20 -3.102 -1.495 -5.028 1.00 0.00 O ATOM 351 CB CYS A 20 -4.350 -0.331 -2.607 1.00 0.00 C ATOM 352 SG CYS A 20 -5.780 -1.439 -2.595 1.00 0.00 S ATOM 0 H CYS A 20 -2.235 0.788 -2.938 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.993 -1.847 -1.814 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -4.356 0.298 -1.717 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.399 0.335 -3.468 1.00 0.00 H new ATOM 357 N VAL A 21 -2.891 -3.302 -3.796 1.00 0.00 N ATOM 358 CA VAL A 21 -2.840 -4.167 -5.011 1.00 0.00 C ATOM 359 C VAL A 21 -4.085 -5.046 -5.076 1.00 0.00 C ATOM 360 O VAL A 21 -4.091 -6.108 -5.666 1.00 0.00 O ATOM 361 CB VAL A 21 -1.558 -5.016 -4.878 1.00 0.00 C ATOM 362 CG1 VAL A 21 -0.470 -4.222 -4.152 1.00 0.00 C ATOM 363 CG2 VAL A 21 -1.846 -6.293 -4.080 1.00 0.00 C ATOM 0 H VAL A 21 -2.819 -3.794 -2.906 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.819 -3.581 -5.930 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.219 -5.276 -5.881 1.00 0.00 H new ATOM 0 HG11 VAL A 21 0.429 -4.832 -4.065 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.241 -3.318 -4.716 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -0.821 -3.949 -3.157 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.933 -6.882 -3.994 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -2.202 -6.027 -3.084 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.609 -6.879 -4.593 1.00 0.00 H new ATOM 373 N ARG A 22 -5.133 -4.596 -4.469 1.00 0.00 N ATOM 374 CA ARG A 22 -6.402 -5.376 -4.473 1.00 0.00 C ATOM 375 C ARG A 22 -7.576 -4.476 -4.084 1.00 0.00 C ATOM 376 O ARG A 22 -7.866 -4.293 -2.919 1.00 0.00 O ATOM 377 CB ARG A 22 -6.197 -6.472 -3.429 1.00 0.00 C ATOM 378 CG ARG A 22 -7.266 -7.553 -3.606 1.00 0.00 C ATOM 379 CD ARG A 22 -6.611 -8.842 -4.107 1.00 0.00 C ATOM 380 NE ARG A 22 -6.708 -8.770 -5.592 1.00 0.00 N ATOM 381 CZ ARG A 22 -7.600 -9.485 -6.223 1.00 0.00 C ATOM 382 NH1 ARG A 22 -8.854 -9.424 -5.868 1.00 0.00 N ATOM 383 NH2 ARG A 22 -7.237 -10.258 -7.209 1.00 0.00 N ATOM 0 H ARG A 22 -5.173 -3.712 -3.962 1.00 0.00 H new ATOM 0 HA ARG A 22 -6.630 -5.788 -5.456 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -5.203 -6.908 -3.534 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -6.255 -6.049 -2.426 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -7.774 -7.735 -2.659 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -8.023 -7.218 -4.315 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -5.573 -8.910 -3.782 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -7.124 -9.722 -3.720 1.00 0.00 H new ATOM 0 HE ARG A 22 -6.078 -8.162 -6.116 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -9.137 -8.818 -5.098 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -9.551 -9.982 -6.361 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -6.257 -10.304 -7.487 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -7.934 -10.817 -7.702 1.00 0.00 H new ATOM 397 N ARG A 23 -8.255 -3.911 -5.041 1.00 0.00 N ATOM 398 CA ARG A 23 -9.405 -3.027 -4.704 1.00 0.00 C ATOM 399 C ARG A 23 -10.638 -3.872 -4.378 1.00 0.00 C ATOM 400 O ARG A 23 -11.668 -3.760 -5.013 1.00 0.00 O ATOM 401 CB ARG A 23 -9.640 -2.188 -5.959 1.00 0.00 C ATOM 402 CG ARG A 23 -8.441 -1.265 -6.184 1.00 0.00 C ATOM 403 CD ARG A 23 -8.695 -0.387 -7.412 1.00 0.00 C ATOM 404 NE ARG A 23 -8.449 1.006 -6.945 1.00 0.00 N ATOM 405 CZ ARG A 23 -7.576 1.756 -7.561 1.00 0.00 C ATOM 406 NH1 ARG A 23 -7.902 2.361 -8.670 1.00 0.00 N ATOM 407 NH2 ARG A 23 -6.377 1.900 -7.067 1.00 0.00 N ATOM 0 H ARG A 23 -8.066 -4.022 -6.037 1.00 0.00 H new ATOM 0 HA ARG A 23 -9.209 -2.403 -3.832 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -9.780 -2.837 -6.823 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -10.551 -1.599 -5.851 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -8.279 -0.641 -5.305 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -7.536 -1.855 -6.327 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -8.028 -0.652 -8.232 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -9.714 -0.506 -7.779 1.00 0.00 H new ATOM 0 HE ARG A 23 -8.963 1.374 -6.144 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -8.839 2.248 -9.056 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -7.220 2.947 -9.151 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -6.122 1.427 -6.200 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -5.694 2.486 -7.548 1.00 0.00 H new ATOM 421 N ALA A 24 -10.538 -4.718 -3.391 1.00 0.00 N ATOM 422 CA ALA A 24 -11.700 -5.576 -3.019 1.00 0.00 C ATOM 423 C ALA A 24 -12.694 -4.781 -2.167 1.00 0.00 C ATOM 424 O ALA A 24 -12.789 -4.970 -0.970 1.00 0.00 O ATOM 425 CB ALA A 24 -11.098 -6.724 -2.209 1.00 0.00 C ATOM 0 H ALA A 24 -9.701 -4.853 -2.824 1.00 0.00 H new ATOM 0 HA ALA A 24 -12.246 -5.934 -3.892 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -11.891 -7.403 -1.896 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -10.378 -7.265 -2.824 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -10.595 -6.324 -1.329 1.00 0.00 H new