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= -1.99! C(o=-2!,f=-6.8!) 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 -160:sc= -3.86! USER MOD Single : A 19 THR OG1 : rot -170:sc= -0.0414 USER MOD ----------------------------------------------------------------- ATOM 45 N CYS A 3 -7.136 -2.333 1.491 1.00 0.00 N ATOM 46 CA CYS A 3 -6.731 -3.374 0.503 1.00 0.00 C ATOM 47 C CYS A 3 -6.427 -4.692 1.207 1.00 0.00 C ATOM 48 O CYS A 3 -6.833 -4.923 2.329 1.00 0.00 O ATOM 49 CB CYS A 3 -5.465 -2.832 -0.155 1.00 0.00 C ATOM 50 SG CYS A 3 -5.414 -3.365 -1.881 1.00 0.00 S ATOM 0 HA CYS A 3 -7.522 -3.571 -0.221 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.449 -1.744 -0.098 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.583 -3.192 0.375 1.00 0.00 H new ATOM 55 N ARG A 4 -5.721 -5.560 0.545 1.00 0.00 N ATOM 56 CA ARG A 4 -5.386 -6.875 1.156 1.00 0.00 C ATOM 57 C ARG A 4 -3.963 -7.315 0.794 1.00 0.00 C ATOM 58 O ARG A 4 -3.315 -8.015 1.546 1.00 0.00 O ATOM 59 CB ARG A 4 -6.410 -7.841 0.565 1.00 0.00 C ATOM 60 CG ARG A 4 -6.389 -7.748 -0.964 1.00 0.00 C ATOM 61 CD ARG A 4 -5.225 -8.574 -1.517 1.00 0.00 C ATOM 62 NE ARG A 4 -5.867 -9.690 -2.265 1.00 0.00 N ATOM 63 CZ ARG A 4 -5.129 -10.572 -2.882 1.00 0.00 C ATOM 64 NH1 ARG A 4 -4.028 -11.002 -2.329 1.00 0.00 N ATOM 65 NH2 ARG A 4 -5.492 -11.026 -4.050 1.00 0.00 N ATOM 0 H ARG A 4 -5.359 -5.416 -0.398 1.00 0.00 H new ATOM 0 HA ARG A 4 -5.420 -6.837 2.245 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -6.186 -8.860 0.880 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -7.406 -7.604 0.939 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -7.332 -8.112 -1.373 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -6.288 -6.708 -1.273 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -4.591 -7.975 -2.170 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -4.591 -8.950 -0.714 1.00 0.00 H new ATOM 0 HE ARG A 4 -6.884 -9.765 -2.295 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -3.745 -10.649 -1.415 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -3.451 -11.691 -2.811 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -6.353 -10.692 -4.482 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -4.914 -11.715 -4.531 1.00 0.00 H new ATOM 79 N ARG A 5 -3.473 -6.930 -0.354 1.00 0.00 N ATOM 80 CA ARG A 5 -2.097 -7.354 -0.751 1.00 0.00 C ATOM 81 C ARG A 5 -1.192 -6.145 -0.996 1.00 0.00 C ATOM 82 O ARG A 5 -0.868 -5.819 -2.122 1.00 0.00 O ATOM 83 CB ARG A 5 -2.290 -8.149 -2.042 1.00 0.00 C ATOM 84 CG ARG A 5 -0.924 -8.542 -2.611 1.00 0.00 C ATOM 85 CD ARG A 5 -0.586 -9.972 -2.185 1.00 0.00 C ATOM 86 NE ARG A 5 0.689 -9.855 -1.426 1.00 0.00 N ATOM 87 CZ ARG A 5 1.816 -10.206 -1.982 1.00 0.00 C ATOM 88 NH1 ARG A 5 1.856 -11.239 -2.779 1.00 0.00 N ATOM 89 NH2 ARG A 5 2.903 -9.525 -1.742 1.00 0.00 N ATOM 0 H ARG A 5 -3.962 -6.344 -1.031 1.00 0.00 H new ATOM 0 HA ARG A 5 -1.614 -7.940 0.031 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -2.884 -9.042 -1.846 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -2.841 -7.553 -2.770 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -0.936 -8.468 -3.698 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -0.158 -7.854 -2.254 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -1.376 -10.397 -1.566 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -0.472 -10.625 -3.050 1.00 0.00 H new ATOM 0 HE ARG A 5 0.682 -9.500 -0.470 1.00 0.00 H new ATOM 0 HH11 ARG A 5 1.006 -11.771 -2.967 1.00 0.00 H new ATOM 0 HH12 ARG A 5 2.737 -11.514 -3.214 1.00 0.00 H new ATOM 0 HH21 ARG A 5 2.872 -8.718 -1.119 1.00 0.00 H new ATOM 0 HH22 ARG A 5 3.784 -9.800 -2.177 1.00 0.00 H new ATOM 103 N TRP A 6 -0.769 -5.482 0.046 1.00 0.00 N ATOM 104 CA TRP A 6 0.120 -4.307 -0.131 1.00 0.00 C ATOM 105 C TRP A 6 1.529 -4.767 -0.522 1.00 0.00 C ATOM 106 O TRP A 6 2.332 -5.111 0.322 1.00 0.00 O ATOM 107 CB TRP A 6 0.128 -3.624 1.229 1.00 0.00 C ATOM 108 CG TRP A 6 -1.224 -3.080 1.472 1.00 0.00 C ATOM 109 CD1 TRP A 6 -2.213 -3.731 2.094 1.00 0.00 C ATOM 110 CD2 TRP A 6 -1.751 -1.788 1.085 1.00 0.00 C ATOM 111 NE1 TRP A 6 -3.330 -2.919 2.122 1.00 0.00 N ATOM 112 CE2 TRP A 6 -3.091 -1.703 1.512 1.00 0.00 C ATOM 113 CE3 TRP A 6 -1.191 -0.698 0.414 1.00 0.00 C ATOM 114 CZ2 TRP A 6 -3.859 -0.561 1.278 1.00 0.00 C ATOM 115 CZ3 TRP A 6 -1.954 0.456 0.174 1.00 0.00 C ATOM 116 CH2 TRP A 6 -3.287 0.525 0.606 1.00 0.00 C ATOM 0 H TRP A 6 -1.003 -5.707 1.013 1.00 0.00 H new ATOM 0 HA TRP A 6 -0.219 -3.637 -0.921 1.00 0.00 H new ATOM 0 HB2 TRP A 6 0.400 -4.333 2.011 1.00 0.00 H new ATOM 0 HB3 TRP A 6 0.870 -2.826 1.251 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -2.149 -4.727 2.506 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -4.221 -3.184 2.541 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -0.166 -0.743 0.078 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -4.885 -0.516 1.612 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -1.513 1.294 -0.345 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -3.871 1.415 0.420 1.00 0.00 H new ATOM 127 N GLN A 7 1.836 -4.777 -1.790 1.00 0.00 N ATOM 128 CA GLN A 7 3.194 -5.220 -2.221 1.00 0.00 C ATOM 129 C GLN A 7 4.170 -4.039 -2.208 1.00 0.00 C ATOM 130 O GLN A 7 4.091 -3.148 -3.030 1.00 0.00 O ATOM 131 CB GLN A 7 3.007 -5.746 -3.645 1.00 0.00 C ATOM 132 CG GLN A 7 4.371 -6.100 -4.242 1.00 0.00 C ATOM 133 CD GLN A 7 4.594 -7.609 -4.146 1.00 0.00 C ATOM 134 OE1 GLN A 7 4.426 -8.195 -3.096 1.00 0.00 O ATOM 135 NE2 GLN A 7 4.969 -8.270 -5.208 1.00 0.00 N ATOM 0 H GLN A 7 1.209 -4.499 -2.545 1.00 0.00 H new ATOM 0 HA GLN A 7 3.608 -5.979 -1.557 1.00 0.00 H new ATOM 0 HB2 GLN A 7 2.362 -6.625 -3.638 1.00 0.00 H new ATOM 0 HB3 GLN A 7 2.513 -4.994 -4.260 1.00 0.00 H new ATOM 0 HG2 GLN A 7 4.418 -5.780 -5.283 1.00 0.00 H new ATOM 0 HG3 GLN A 7 5.161 -5.570 -3.710 1.00 0.00 H new ATOM 0 HE21 GLN A 7 5.110 -7.779 -6.091 1.00 0.00 H new ATOM 0 HE22 GLN A 7 5.120 -9.277 -5.155 1.00 0.00 H new ATOM 144 N TRP A 8 5.091 -4.025 -1.282 1.00 0.00 N ATOM 145 CA TRP A 8 6.069 -2.904 -1.221 1.00 0.00 C ATOM 146 C TRP A 8 6.629 -2.610 -2.612 1.00 0.00 C ATOM 147 O TRP A 8 7.470 -3.328 -3.118 1.00 0.00 O ATOM 148 CB TRP A 8 7.170 -3.388 -0.290 1.00 0.00 C ATOM 149 CG TRP A 8 6.769 -3.084 1.113 1.00 0.00 C ATOM 150 CD1 TRP A 8 6.356 -3.997 2.004 1.00 0.00 C ATOM 151 CD2 TRP A 8 6.717 -1.801 1.791 1.00 0.00 C ATOM 152 NE1 TRP A 8 6.062 -3.364 3.195 1.00 0.00 N ATOM 153 CE2 TRP A 8 6.270 -2.004 3.114 1.00 0.00 C ATOM 154 CE3 TRP A 8 7.015 -0.497 1.387 1.00 0.00 C ATOM 155 CZ2 TRP A 8 6.124 -0.945 4.010 1.00 0.00 C ATOM 156 CZ3 TRP A 8 6.872 0.578 2.280 1.00 0.00 C ATOM 157 CH2 TRP A 8 6.428 0.353 3.592 1.00 0.00 C ATOM 0 H TRP A 8 5.207 -4.742 -0.566 1.00 0.00 H new ATOM 0 HA TRP A 8 5.613 -1.980 -0.864 1.00 0.00 H new ATOM 0 HB2 TRP A 8 7.329 -4.459 -0.415 1.00 0.00 H new ATOM 0 HB3 TRP A 8 8.113 -2.896 -0.530 1.00 0.00 H new ATOM 0 HD1 TRP A 8 6.268 -5.057 1.819 1.00 0.00 H new ATOM 0 HE1 TRP A 8 5.731 -3.844 4.032 1.00 0.00 H new ATOM 0 HE3 TRP A 8 7.358 -0.314 0.379 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 5.779 -1.127 5.017 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 7.105 1.581 1.956 1.00 0.00 H new ATOM 0 HH2 TRP A 8 6.322 1.181 4.277 1.00 0.00 H new ATOM 168 N ARG A 9 6.171 -1.561 -3.234 1.00 0.00 N ATOM 169 CA ARG A 9 6.681 -1.224 -4.591 1.00 0.00 C ATOM 170 C ARG A 9 8.040 -0.534 -4.474 1.00 0.00 C ATOM 171 O ARG A 9 8.556 -0.341 -3.391 1.00 0.00 O ATOM 172 CB ARG A 9 5.643 -0.264 -5.174 1.00 0.00 C ATOM 173 CG ARG A 9 4.368 -1.037 -5.516 1.00 0.00 C ATOM 174 CD ARG A 9 3.325 -0.074 -6.090 1.00 0.00 C ATOM 175 NE ARG A 9 3.116 -0.526 -7.493 1.00 0.00 N ATOM 176 CZ ARG A 9 3.585 0.183 -8.483 1.00 0.00 C ATOM 177 NH1 ARG A 9 3.015 1.312 -8.805 1.00 0.00 N ATOM 178 NH2 ARG A 9 4.624 -0.237 -9.152 1.00 0.00 N ATOM 0 H ARG A 9 5.467 -0.923 -2.862 1.00 0.00 H new ATOM 0 HA ARG A 9 6.818 -2.105 -5.218 1.00 0.00 H new ATOM 0 HB2 ARG A 9 5.420 0.527 -4.457 1.00 0.00 H new ATOM 0 HB3 ARG A 9 6.039 0.218 -6.068 1.00 0.00 H new ATOM 0 HG2 ARG A 9 4.589 -1.823 -6.238 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.976 -1.525 -4.624 1.00 0.00 H new ATOM 0 HD2 ARG A 9 2.396 -0.112 -5.520 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.678 0.957 -6.056 1.00 0.00 H new ATOM 0 HE ARG A 9 2.606 -1.390 -7.680 1.00 0.00 H new ATOM 0 HH11 ARG A 9 2.203 1.640 -8.283 1.00 0.00 H new ATOM 0 HH12 ARG A 9 3.382 1.866 -9.579 1.00 0.00 H new ATOM 0 HH21 ARG A 9 5.069 -1.120 -8.901 1.00 0.00 H new ATOM 0 HH22 ARG A 9 4.990 0.317 -9.926 1.00 0.00 H new ATOM 192 N MET A 10 8.626 -0.164 -5.576 1.00 0.00 N ATOM 193 CA MET A 10 9.952 0.510 -5.513 1.00 0.00 C ATOM 194 C MET A 10 9.781 1.953 -5.042 1.00 0.00 C ATOM 195 O MET A 10 8.724 2.540 -5.171 1.00 0.00 O ATOM 196 CB MET A 10 10.503 0.480 -6.941 1.00 0.00 C ATOM 197 CG MET A 10 10.153 -0.853 -7.612 1.00 0.00 C ATOM 198 SD MET A 10 11.639 -1.553 -8.372 1.00 0.00 S ATOM 199 CE MET A 10 11.283 -1.045 -10.073 1.00 0.00 C ATOM 0 H MET A 10 8.247 -0.298 -6.514 1.00 0.00 H new ATOM 0 HA MET A 10 10.626 0.015 -4.814 1.00 0.00 H new ATOM 0 HB2 MET A 10 10.087 1.306 -7.517 1.00 0.00 H new ATOM 0 HB3 MET A 10 11.584 0.615 -6.925 1.00 0.00 H new ATOM 0 HG2 MET A 10 9.746 -1.547 -6.877 1.00 0.00 H new ATOM 0 HG3 MET A 10 9.382 -0.701 -8.367 1.00 0.00 H new ATOM 0 HE1 MET A 10 12.087 -1.380 -10.728 1.00 0.00 H new ATOM 0 HE2 MET A 10 10.342 -1.490 -10.396 1.00 0.00 H new ATOM 0 HE3 MET A 10 11.205 0.041 -10.120 1.00 0.00 H new ATOM 209 N LYS A 11 10.812 2.528 -4.496 1.00 0.00 N ATOM 210 CA LYS A 11 10.715 3.935 -4.016 1.00 0.00 C ATOM 211 C LYS A 11 12.109 4.560 -3.939 1.00 0.00 C ATOM 212 O LYS A 11 13.111 3.873 -3.988 1.00 0.00 O ATOM 213 CB LYS A 11 10.095 3.836 -2.622 1.00 0.00 C ATOM 214 CG LYS A 11 8.799 4.648 -2.580 1.00 0.00 C ATOM 215 CD LYS A 11 9.091 6.097 -2.972 1.00 0.00 C ATOM 216 CE LYS A 11 7.842 6.951 -2.743 1.00 0.00 C ATOM 217 NZ LYS A 11 8.357 8.314 -2.437 1.00 0.00 N ATOM 0 H LYS A 11 11.721 2.085 -4.360 1.00 0.00 H new ATOM 0 HA LYS A 11 10.121 4.560 -4.682 1.00 0.00 H new ATOM 0 HB2 LYS A 11 9.892 2.794 -2.376 1.00 0.00 H new ATOM 0 HB3 LYS A 11 10.795 4.209 -1.874 1.00 0.00 H new ATOM 0 HG2 LYS A 11 8.065 4.217 -3.261 1.00 0.00 H new ATOM 0 HG3 LYS A 11 8.366 4.611 -1.580 1.00 0.00 H new ATOM 0 HD2 LYS A 11 9.922 6.484 -2.382 1.00 0.00 H new ATOM 0 HD3 LYS A 11 9.392 6.148 -4.018 1.00 0.00 H new ATOM 0 HE2 LYS A 11 7.203 6.960 -3.626 1.00 0.00 H new ATOM 0 HE3 LYS A 11 7.243 6.561 -1.920 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 7.558 8.957 -2.268 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 8.957 8.276 -1.588 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 8.917 8.662 -3.241 1.00 0.00 H new ATOM 231 N LYS A 12 12.183 5.856 -3.819 1.00 0.00 N ATOM 232 CA LYS A 12 13.518 6.515 -3.737 1.00 0.00 C ATOM 233 C LYS A 12 14.209 6.134 -2.429 1.00 0.00 C ATOM 234 O LYS A 12 13.812 5.207 -1.750 1.00 0.00 O ATOM 235 CB LYS A 12 13.240 8.019 -3.772 1.00 0.00 C ATOM 236 CG LYS A 12 12.159 8.324 -4.811 1.00 0.00 C ATOM 237 CD LYS A 12 12.676 9.374 -5.795 1.00 0.00 C ATOM 238 CE LYS A 12 11.719 10.569 -5.818 1.00 0.00 C ATOM 239 NZ LYS A 12 11.032 10.485 -7.138 1.00 0.00 N ATOM 0 H LYS A 12 11.382 6.486 -3.774 1.00 0.00 H new ATOM 0 HA LYS A 12 14.173 6.209 -4.553 1.00 0.00 H new ATOM 0 HB2 LYS A 12 12.918 8.361 -2.788 1.00 0.00 H new ATOM 0 HB3 LYS A 12 14.154 8.561 -4.015 1.00 0.00 H new ATOM 0 HG2 LYS A 12 11.886 7.414 -5.345 1.00 0.00 H new ATOM 0 HG3 LYS A 12 11.257 8.686 -4.317 1.00 0.00 H new ATOM 0 HD2 LYS A 12 13.674 9.700 -5.504 1.00 0.00 H new ATOM 0 HD3 LYS A 12 12.760 8.943 -6.793 1.00 0.00 H new ATOM 0 HE2 LYS A 12 11.004 10.518 -4.997 1.00 0.00 H new ATOM 0 HE3 LYS A 12 12.259 11.510 -5.713 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 10.358 11.272 -7.229 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 11.737 10.542 -7.901 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 10.521 9.582 -7.206 1.00 0.00 H new ATOM 289 N PRO A 16 10.947 1.037 0.601 1.00 0.00 N ATOM 290 CA PRO A 16 10.018 0.643 -0.492 1.00 0.00 C ATOM 291 C PRO A 16 8.682 1.381 -0.355 1.00 0.00 C ATOM 292 O PRO A 16 8.502 2.205 0.518 1.00 0.00 O ATOM 293 CB PRO A 16 9.843 -0.866 -0.284 1.00 0.00 C ATOM 294 CG PRO A 16 10.155 -1.099 1.159 1.00 0.00 C ATOM 295 CD PRO A 16 11.145 -0.044 1.576 1.00 0.00 C ATOM 0 HA PRO A 16 10.392 0.889 -1.486 1.00 0.00 H new ATOM 0 HB2 PRO A 16 8.828 -1.182 -0.524 1.00 0.00 H new ATOM 0 HB3 PRO A 16 10.514 -1.433 -0.929 1.00 0.00 H new ATOM 0 HG2 PRO A 16 9.250 -1.038 1.763 1.00 0.00 H new ATOM 0 HG3 PRO A 16 10.570 -2.096 1.307 1.00 0.00 H new ATOM 0 HD2 PRO A 16 10.958 0.298 2.594 1.00 0.00 H new ATOM 0 HD3 PRO A 16 12.167 -0.423 1.549 1.00 0.00 H new ATOM 303 N SER A 17 7.739 1.082 -1.212 1.00 0.00 N ATOM 304 CA SER A 17 6.410 1.757 -1.130 1.00 0.00 C ATOM 305 C SER A 17 5.284 0.721 -1.244 1.00 0.00 C ATOM 306 O SER A 17 4.907 0.319 -2.326 1.00 0.00 O ATOM 307 CB SER A 17 6.376 2.715 -2.319 1.00 0.00 C ATOM 308 OG SER A 17 6.382 4.054 -1.843 1.00 0.00 O ATOM 0 H SER A 17 7.833 0.400 -1.964 1.00 0.00 H new ATOM 0 HA SER A 17 6.270 2.279 -0.183 1.00 0.00 H new ATOM 0 HB2 SER A 17 7.237 2.542 -2.965 1.00 0.00 H new ATOM 0 HB3 SER A 17 5.485 2.535 -2.921 1.00 0.00 H new ATOM 0 HG SER A 17 6.047 4.652 -2.544 1.00 0.00 H new ATOM 314 N ILE A 18 4.748 0.282 -0.134 1.00 0.00 N ATOM 315 CA ILE A 18 3.650 -0.728 -0.184 1.00 0.00 C ATOM 316 C ILE A 18 2.336 -0.058 -0.609 1.00 0.00 C ATOM 317 O ILE A 18 1.800 0.787 0.081 1.00 0.00 O ATOM 318 CB ILE A 18 3.585 -1.312 1.244 1.00 0.00 C ATOM 319 CG1 ILE A 18 3.393 -2.829 1.166 1.00 0.00 C ATOM 320 CG2 ILE A 18 2.430 -0.706 2.045 1.00 0.00 C ATOM 321 CD1 ILE A 18 3.473 -3.428 2.570 1.00 0.00 C ATOM 0 H ILE A 18 5.023 0.579 0.802 1.00 0.00 H new ATOM 0 HA ILE A 18 3.825 -1.517 -0.916 1.00 0.00 H new ATOM 0 HB ILE A 18 4.520 -1.070 1.749 1.00 0.00 H new ATOM 0 HG12 ILE A 18 2.428 -3.061 0.715 1.00 0.00 H new ATOM 0 HG13 ILE A 18 4.158 -3.270 0.527 1.00 0.00 H new ATOM 0 HG21 ILE A 18 2.414 -1.139 3.045 1.00 0.00 H new ATOM 0 HG22 ILE A 18 2.566 0.373 2.119 1.00 0.00 H new ATOM 0 HG23 ILE A 18 1.487 -0.919 1.542 1.00 0.00 H new ATOM 0 HD11 ILE A 18 3.336 -4.508 2.513 1.00 0.00 H new ATOM 0 HD12 ILE A 18 4.448 -3.208 3.004 1.00 0.00 H new ATOM 0 HD13 ILE A 18 2.692 -2.996 3.195 1.00 0.00 H new ATOM 333 N THR A 19 1.822 -0.428 -1.749 1.00 0.00 N ATOM 334 CA THR A 19 0.551 0.181 -2.231 1.00 0.00 C ATOM 335 C THR A 19 -0.540 -0.888 -2.313 1.00 0.00 C ATOM 336 O THR A 19 -0.275 -2.064 -2.179 1.00 0.00 O ATOM 337 CB THR A 19 0.876 0.725 -3.624 1.00 0.00 C ATOM 338 OG1 THR A 19 2.110 1.427 -3.579 1.00 0.00 O ATOM 339 CG2 THR A 19 -0.237 1.671 -4.077 1.00 0.00 C ATOM 0 H THR A 19 2.229 -1.128 -2.369 1.00 0.00 H new ATOM 0 HA THR A 19 0.185 0.963 -1.566 1.00 0.00 H new ATOM 0 HB THR A 19 0.954 -0.102 -4.329 1.00 0.00 H new ATOM 0 HG1 THR A 19 2.244 1.908 -4.422 1.00 0.00 H new ATOM 0 HG21 THR A 19 -0.004 2.058 -5.069 1.00 0.00 H new ATOM 0 HG22 THR A 19 -1.183 1.130 -4.111 1.00 0.00 H new ATOM 0 HG23 THR A 19 -0.318 2.500 -3.374 1.00 0.00 H new ATOM 347 N CYS A 20 -1.762 -0.494 -2.533 1.00 0.00 N ATOM 348 CA CYS A 20 -2.863 -1.496 -2.618 1.00 0.00 C ATOM 349 C CYS A 20 -2.854 -2.169 -3.994 1.00 0.00 C ATOM 350 O CYS A 20 -3.115 -1.544 -5.002 1.00 0.00 O ATOM 351 CB CYS A 20 -4.144 -0.678 -2.422 1.00 0.00 C ATOM 352 SG CYS A 20 -5.580 -1.653 -2.935 1.00 0.00 S ATOM 0 H CYS A 20 -2.047 0.477 -2.658 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.768 -2.291 -1.878 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -4.245 -0.388 -1.376 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.091 0.242 -3.004 1.00 0.00 H new ATOM 357 N VAL A 21 -2.554 -3.442 -4.045 1.00 0.00 N ATOM 358 CA VAL A 21 -2.527 -4.145 -5.363 1.00 0.00 C ATOM 359 C VAL A 21 -3.789 -4.986 -5.527 1.00 0.00 C ATOM 360 O VAL A 21 -3.846 -5.919 -6.304 1.00 0.00 O ATOM 361 CB VAL A 21 -1.262 -5.026 -5.347 1.00 0.00 C ATOM 362 CG1 VAL A 21 -0.150 -4.337 -4.550 1.00 0.00 C ATOM 363 CG2 VAL A 21 -1.565 -6.378 -4.693 1.00 0.00 C ATOM 0 H VAL A 21 -2.328 -4.022 -3.237 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.500 -3.449 -6.201 1.00 0.00 H new ATOM 0 HB VAL A 21 -0.940 -5.179 -6.377 1.00 0.00 H new ATOM 0 HG11 VAL A 21 0.739 -4.968 -4.545 1.00 0.00 H new ATOM 0 HG12 VAL A 21 0.088 -3.379 -5.011 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -0.484 -4.173 -3.526 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.663 -6.990 -4.688 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.901 -6.219 -3.668 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.347 -6.888 -5.256 1.00 0.00 H new ATOM 373 N ARG A 22 -4.791 -4.645 -4.792 1.00 0.00 N ATOM 374 CA ARG A 22 -6.079 -5.388 -4.864 1.00 0.00 C ATOM 375 C ARG A 22 -7.200 -4.554 -4.238 1.00 0.00 C ATOM 376 O ARG A 22 -7.501 -4.687 -3.069 1.00 0.00 O ATOM 377 CB ARG A 22 -5.846 -6.665 -4.058 1.00 0.00 C ATOM 378 CG ARG A 22 -7.110 -7.527 -4.092 1.00 0.00 C ATOM 379 CD ARG A 22 -7.102 -8.397 -5.351 1.00 0.00 C ATOM 380 NE ARG A 22 -8.350 -9.205 -5.266 1.00 0.00 N ATOM 381 CZ ARG A 22 -9.335 -8.972 -6.090 1.00 0.00 C ATOM 382 NH1 ARG A 22 -9.110 -8.897 -7.373 1.00 0.00 N ATOM 383 NH2 ARG A 22 -10.547 -8.814 -5.630 1.00 0.00 N ATOM 0 H ARG A 22 -4.781 -3.870 -4.129 1.00 0.00 H new ATOM 0 HA ARG A 22 -6.376 -5.605 -5.890 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -5.003 -7.220 -4.471 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -5.590 -6.416 -3.028 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -7.158 -8.156 -3.203 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -7.996 -6.892 -4.082 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -7.088 -7.786 -6.253 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -6.219 -9.036 -5.384 1.00 0.00 H new ATOM 0 HE ARG A 22 -8.435 -9.940 -4.564 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -8.164 -9.021 -7.733 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -9.880 -8.715 -8.016 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -10.724 -8.873 -4.627 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -11.317 -8.632 -6.274 1.00 0.00 H new ATOM 397 N ARG A 23 -7.819 -3.693 -4.995 1.00 0.00 N ATOM 398 CA ARG A 23 -8.911 -2.859 -4.422 1.00 0.00 C ATOM 399 C ARG A 23 -10.203 -3.672 -4.334 1.00 0.00 C ATOM 400 O ARG A 23 -11.179 -3.385 -5.000 1.00 0.00 O ATOM 401 CB ARG A 23 -9.069 -1.694 -5.397 1.00 0.00 C ATOM 402 CG ARG A 23 -7.795 -0.848 -5.392 1.00 0.00 C ATOM 403 CD ARG A 23 -7.940 0.299 -6.395 1.00 0.00 C ATOM 404 NE ARG A 23 -7.220 1.446 -5.774 1.00 0.00 N ATOM 405 CZ ARG A 23 -7.518 2.668 -6.122 1.00 0.00 C ATOM 406 NH1 ARG A 23 -8.201 2.889 -7.211 1.00 0.00 N ATOM 407 NH2 ARG A 23 -7.133 3.669 -5.378 1.00 0.00 N ATOM 0 H ARG A 23 -7.617 -3.531 -5.982 1.00 0.00 H new ATOM 0 HA ARG A 23 -8.686 -2.515 -3.412 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -9.264 -2.070 -6.401 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -9.926 -1.082 -5.114 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -7.613 -0.451 -4.393 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -6.935 -1.465 -5.651 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -7.507 0.037 -7.360 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -8.988 0.540 -6.571 1.00 0.00 H new ATOM 0 HE ARG A 23 -6.495 1.276 -5.077 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -8.503 2.106 -7.791 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -8.433 3.844 -7.482 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -6.600 3.496 -4.526 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -7.365 4.625 -5.649 1.00 0.00 H new ATOM 421 N ALA A 24 -10.214 -4.688 -3.516 1.00 0.00 N ATOM 422 CA ALA A 24 -11.440 -5.526 -3.379 1.00 0.00 C ATOM 423 C ALA A 24 -12.643 -4.649 -3.023 1.00 0.00 C ATOM 424 O ALA A 24 -12.728 -4.107 -1.938 1.00 0.00 O ATOM 425 CB ALA A 24 -11.126 -6.495 -2.239 1.00 0.00 C ATOM 0 H ALA A 24 -9.426 -4.975 -2.935 1.00 0.00 H new ATOM 0 HA ALA A 24 -11.692 -6.048 -4.302 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -11.981 -7.150 -2.073 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -10.254 -7.095 -2.501 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -10.919 -5.932 -1.329 1.00 0.00 H new