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 Set 1.1: A 11 LYS NZ :NH3+ -156:sc= -0.0602 (180deg=-0.89) USER MOD Set 1.2: A 17 SER OG : rot -80:sc= -5.87! USER MOD Single : A 7 GLN : amide:sc= 0.0278 X(o=0.028,f=-0.35) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot 22:sc= 0.338 USER MOD ----------------------------------------------------------------- ATOM 45 N CYS A 3 -7.713 -2.285 1.207 1.00 0.00 N ATOM 46 CA CYS A 3 -6.889 -3.155 0.318 1.00 0.00 C ATOM 47 C CYS A 3 -6.743 -4.549 0.921 1.00 0.00 C ATOM 48 O CYS A 3 -7.532 -4.974 1.742 1.00 0.00 O ATOM 49 CB CYS A 3 -5.526 -2.472 0.241 1.00 0.00 C ATOM 50 SG CYS A 3 -4.817 -2.735 -1.401 1.00 0.00 S ATOM 0 HA CYS A 3 -7.345 -3.277 -0.665 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.630 -1.405 0.438 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.861 -2.874 1.005 1.00 0.00 H new ATOM 55 N ARG A 4 -5.736 -5.262 0.510 1.00 0.00 N ATOM 56 CA ARG A 4 -5.527 -6.637 1.048 1.00 0.00 C ATOM 57 C ARG A 4 -4.032 -6.985 1.087 1.00 0.00 C ATOM 58 O ARG A 4 -3.577 -7.685 1.970 1.00 0.00 O ATOM 59 CB ARG A 4 -6.279 -7.552 0.075 1.00 0.00 C ATOM 60 CG ARG A 4 -5.716 -8.974 0.148 1.00 0.00 C ATOM 61 CD ARG A 4 -4.709 -9.178 -0.986 1.00 0.00 C ATOM 62 NE ARG A 4 -5.353 -10.164 -1.898 1.00 0.00 N ATOM 63 CZ ARG A 4 -4.877 -11.376 -1.992 1.00 0.00 C ATOM 64 NH1 ARG A 4 -4.277 -11.921 -0.969 1.00 0.00 N ATOM 65 NH2 ARG A 4 -5.001 -12.041 -3.107 1.00 0.00 N ATOM 0 H ARG A 4 -5.046 -4.955 -0.176 1.00 0.00 H new ATOM 0 HA ARG A 4 -5.889 -6.741 2.071 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -7.341 -7.560 0.319 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -6.188 -7.168 -0.941 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -5.234 -9.138 1.112 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -6.524 -9.702 0.068 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -4.500 -8.241 -1.502 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -3.758 -9.553 -0.607 1.00 0.00 H new ATOM 0 HE ARG A 4 -6.167 -9.892 -2.450 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -4.180 -11.400 -0.097 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -3.905 -12.868 -1.041 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -5.470 -11.614 -3.906 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -4.629 -12.988 -3.180 1.00 0.00 H new ATOM 79 N ARG A 5 -3.269 -6.517 0.139 1.00 0.00 N ATOM 80 CA ARG A 5 -1.812 -6.846 0.138 1.00 0.00 C ATOM 81 C ARG A 5 -0.977 -5.662 -0.355 1.00 0.00 C ATOM 82 O ARG A 5 -0.737 -5.507 -1.536 1.00 0.00 O ATOM 83 CB ARG A 5 -1.676 -8.031 -0.820 1.00 0.00 C ATOM 84 CG ARG A 5 -0.203 -8.234 -1.179 1.00 0.00 C ATOM 85 CD ARG A 5 -0.043 -9.539 -1.961 1.00 0.00 C ATOM 86 NE ARG A 5 0.589 -9.139 -3.249 1.00 0.00 N ATOM 87 CZ ARG A 5 0.075 -9.539 -4.380 1.00 0.00 C ATOM 88 NH1 ARG A 5 -1.220 -9.553 -4.539 1.00 0.00 N ATOM 89 NH2 ARG A 5 0.856 -9.924 -5.352 1.00 0.00 N ATOM 0 H ARG A 5 -3.585 -5.926 -0.630 1.00 0.00 H new ATOM 0 HA ARG A 5 -1.451 -7.078 1.140 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -2.076 -8.933 -0.357 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -2.259 -7.851 -1.723 1.00 0.00 H new ATOM 0 HG2 ARG A 5 0.156 -7.395 -1.774 1.00 0.00 H new ATOM 0 HG3 ARG A 5 0.402 -8.264 -0.273 1.00 0.00 H new ATOM 0 HD2 ARG A 5 0.580 -10.250 -1.419 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -1.006 -10.021 -2.127 1.00 0.00 H new ATOM 0 HE ARG A 5 1.423 -8.552 -3.247 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -1.830 -9.251 -3.779 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -1.622 -9.866 -5.423 1.00 0.00 H new ATOM 0 HH21 ARG A 5 1.868 -9.912 -5.228 1.00 0.00 H new ATOM 0 HH22 ARG A 5 0.454 -10.237 -6.236 1.00 0.00 H new ATOM 103 N TRP A 6 -0.522 -4.831 0.543 1.00 0.00 N ATOM 104 CA TRP A 6 0.303 -3.671 0.137 1.00 0.00 C ATOM 105 C TRP A 6 1.685 -4.144 -0.323 1.00 0.00 C ATOM 106 O TRP A 6 2.520 -4.519 0.477 1.00 0.00 O ATOM 107 CB TRP A 6 0.407 -2.830 1.403 1.00 0.00 C ATOM 108 CG TRP A 6 -0.943 -2.324 1.748 1.00 0.00 C ATOM 109 CD1 TRP A 6 -1.922 -3.041 2.325 1.00 0.00 C ATOM 110 CD2 TRP A 6 -1.472 -1.001 1.529 1.00 0.00 C ATOM 111 NE1 TRP A 6 -3.034 -2.232 2.473 1.00 0.00 N ATOM 112 CE2 TRP A 6 -2.800 -0.956 1.996 1.00 0.00 C ATOM 113 CE3 TRP A 6 -0.916 0.147 0.972 1.00 0.00 C ATOM 114 CZ2 TRP A 6 -3.561 0.211 1.911 1.00 0.00 C ATOM 115 CZ3 TRP A 6 -1.670 1.329 0.879 1.00 0.00 C ATOM 116 CH2 TRP A 6 -2.993 1.360 1.350 1.00 0.00 C ATOM 0 H TRP A 6 -0.691 -4.911 1.546 1.00 0.00 H new ATOM 0 HA TRP A 6 -0.124 -3.112 -0.695 1.00 0.00 H new ATOM 0 HB2 TRP A 6 0.808 -3.427 2.222 1.00 0.00 H new ATOM 0 HB3 TRP A 6 1.095 -1.998 1.249 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -1.852 -4.077 2.624 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -3.916 -2.539 2.883 1.00 0.00 H new ATOM 0 HE3 TRP A 6 0.101 0.129 0.609 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -4.578 0.227 2.275 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -1.232 2.215 0.445 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -3.571 2.270 1.279 1.00 0.00 H new ATOM 127 N GLN A 7 1.936 -4.135 -1.604 1.00 0.00 N ATOM 128 CA GLN A 7 3.266 -4.588 -2.106 1.00 0.00 C ATOM 129 C GLN A 7 4.244 -3.411 -2.161 1.00 0.00 C ATOM 130 O GLN A 7 4.130 -2.535 -2.994 1.00 0.00 O ATOM 131 CB GLN A 7 2.992 -5.134 -3.510 1.00 0.00 C ATOM 132 CG GLN A 7 4.306 -5.234 -4.288 1.00 0.00 C ATOM 133 CD GLN A 7 5.331 -6.010 -3.461 1.00 0.00 C ATOM 134 OE1 GLN A 7 5.053 -7.093 -2.986 1.00 0.00 O ATOM 135 NE2 GLN A 7 6.517 -5.499 -3.266 1.00 0.00 N ATOM 0 H GLN A 7 1.279 -3.834 -2.324 1.00 0.00 H new ATOM 0 HA GLN A 7 3.719 -5.339 -1.459 1.00 0.00 H new ATOM 0 HB2 GLN A 7 2.521 -6.115 -3.444 1.00 0.00 H new ATOM 0 HB3 GLN A 7 2.295 -4.481 -4.036 1.00 0.00 H new ATOM 0 HG2 GLN A 7 4.139 -5.734 -5.242 1.00 0.00 H new ATOM 0 HG3 GLN A 7 4.684 -4.237 -4.513 1.00 0.00 H new ATOM 0 HE21 GLN A 7 6.752 -4.590 -3.664 1.00 0.00 H new ATOM 0 HE22 GLN A 7 7.208 -6.009 -2.716 1.00 0.00 H new ATOM 144 N TRP A 8 5.204 -3.384 -1.275 1.00 0.00 N ATOM 145 CA TRP A 8 6.187 -2.266 -1.272 1.00 0.00 C ATOM 146 C TRP A 8 6.690 -1.990 -2.689 1.00 0.00 C ATOM 147 O TRP A 8 7.508 -2.715 -3.219 1.00 0.00 O ATOM 148 CB TRP A 8 7.324 -2.748 -0.381 1.00 0.00 C ATOM 149 CG TRP A 8 6.971 -2.452 1.037 1.00 0.00 C ATOM 150 CD1 TRP A 8 6.571 -3.366 1.933 1.00 0.00 C ATOM 151 CD2 TRP A 8 6.960 -1.173 1.726 1.00 0.00 C ATOM 152 NE1 TRP A 8 6.322 -2.739 3.137 1.00 0.00 N ATOM 153 CE2 TRP A 8 6.549 -1.382 3.060 1.00 0.00 C ATOM 154 CE3 TRP A 8 7.267 0.129 1.325 1.00 0.00 C ATOM 155 CZ2 TRP A 8 6.447 -0.328 3.968 1.00 0.00 C ATOM 156 CZ3 TRP A 8 7.168 1.198 2.230 1.00 0.00 C ATOM 157 CH2 TRP A 8 6.759 0.969 3.552 1.00 0.00 C ATOM 0 H TRP A 8 5.348 -4.090 -0.553 1.00 0.00 H new ATOM 0 HA TRP A 8 5.751 -1.335 -0.911 1.00 0.00 H new ATOM 0 HB2 TRP A 8 7.484 -3.818 -0.516 1.00 0.00 H new ATOM 0 HB3 TRP A 8 8.255 -2.250 -0.652 1.00 0.00 H new ATOM 0 HD1 TRP A 8 6.461 -4.423 1.743 1.00 0.00 H new ATOM 0 HE1 TRP A 8 6.009 -3.221 3.980 1.00 0.00 H new ATOM 0 HE3 TRP A 8 7.584 0.315 0.309 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 6.130 -0.513 4.984 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 7.408 2.200 1.907 1.00 0.00 H new ATOM 0 HH2 TRP A 8 6.685 1.793 4.246 1.00 0.00 H new ATOM 168 N ARG A 9 6.212 -0.946 -3.305 1.00 0.00 N ATOM 169 CA ARG A 9 6.670 -0.624 -4.685 1.00 0.00 C ATOM 170 C ARG A 9 8.032 0.066 -4.624 1.00 0.00 C ATOM 171 O ARG A 9 8.648 0.148 -3.580 1.00 0.00 O ATOM 172 CB ARG A 9 5.610 0.325 -5.247 1.00 0.00 C ATOM 173 CG ARG A 9 4.445 -0.490 -5.814 1.00 0.00 C ATOM 174 CD ARG A 9 3.906 0.197 -7.071 1.00 0.00 C ATOM 175 NE ARG A 9 5.095 0.384 -7.947 1.00 0.00 N ATOM 176 CZ ARG A 9 4.990 1.072 -9.051 1.00 0.00 C ATOM 177 NH1 ARG A 9 3.936 1.811 -9.262 1.00 0.00 N ATOM 178 NH2 ARG A 9 5.941 1.021 -9.945 1.00 0.00 N ATOM 0 H ARG A 9 5.525 -0.302 -2.913 1.00 0.00 H new ATOM 0 HA ARG A 9 6.783 -1.512 -5.307 1.00 0.00 H new ATOM 0 HB2 ARG A 9 5.253 0.993 -4.464 1.00 0.00 H new ATOM 0 HB3 ARG A 9 6.044 0.951 -6.027 1.00 0.00 H new ATOM 0 HG2 ARG A 9 4.776 -1.501 -6.053 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.654 -0.581 -5.069 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.147 -0.414 -7.560 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.439 1.152 -6.830 1.00 0.00 H new ATOM 0 HE ARG A 9 5.992 -0.025 -7.684 1.00 0.00 H new ATOM 0 HH11 ARG A 9 3.193 1.851 -8.564 1.00 0.00 H new ATOM 0 HH12 ARG A 9 3.854 2.349 -10.125 1.00 0.00 H new ATOM 0 HH21 ARG A 9 6.765 0.444 -9.780 1.00 0.00 H new ATOM 0 HH22 ARG A 9 5.859 1.559 -10.808 1.00 0.00 H new ATOM 192 N MET A 10 8.513 0.560 -5.729 1.00 0.00 N ATOM 193 CA MET A 10 9.840 1.236 -5.715 1.00 0.00 C ATOM 194 C MET A 10 9.690 2.678 -5.229 1.00 0.00 C ATOM 195 O MET A 10 8.660 3.300 -5.392 1.00 0.00 O ATOM 196 CB MET A 10 10.340 1.217 -7.163 1.00 0.00 C ATOM 197 CG MET A 10 9.868 -0.053 -7.877 1.00 0.00 C ATOM 198 SD MET A 10 11.097 -0.543 -9.112 1.00 0.00 S ATOM 199 CE MET A 10 11.243 -2.276 -8.612 1.00 0.00 C ATOM 0 H MET A 10 8.049 0.526 -6.637 1.00 0.00 H new ATOM 0 HA MET A 10 10.538 0.734 -5.045 1.00 0.00 H new ATOM 0 HB2 MET A 10 9.973 2.096 -7.692 1.00 0.00 H new ATOM 0 HB3 MET A 10 11.429 1.267 -7.179 1.00 0.00 H new ATOM 0 HG2 MET A 10 9.722 -0.856 -7.155 1.00 0.00 H new ATOM 0 HG3 MET A 10 8.905 0.123 -8.357 1.00 0.00 H new ATOM 0 HE1 MET A 10 11.965 -2.780 -9.254 1.00 0.00 H new ATOM 0 HE2 MET A 10 11.579 -2.329 -7.576 1.00 0.00 H new ATOM 0 HE3 MET A 10 10.273 -2.764 -8.704 1.00 0.00 H new ATOM 209 N LYS A 11 10.719 3.207 -4.637 1.00 0.00 N ATOM 210 CA LYS A 11 10.663 4.609 -4.133 1.00 0.00 C ATOM 211 C LYS A 11 12.075 5.119 -3.870 1.00 0.00 C ATOM 212 O LYS A 11 13.033 4.661 -4.460 1.00 0.00 O ATOM 213 CB LYS A 11 9.864 4.538 -2.833 1.00 0.00 C ATOM 214 CG LYS A 11 8.886 5.715 -2.768 1.00 0.00 C ATOM 215 CD LYS A 11 7.951 5.672 -3.977 1.00 0.00 C ATOM 216 CE LYS A 11 6.722 6.543 -3.705 1.00 0.00 C ATOM 217 NZ LYS A 11 5.576 5.780 -4.275 1.00 0.00 N ATOM 0 H LYS A 11 11.605 2.727 -4.478 1.00 0.00 H new ATOM 0 HA LYS A 11 10.203 5.290 -4.849 1.00 0.00 H new ATOM 0 HB2 LYS A 11 9.319 3.596 -2.780 1.00 0.00 H new ATOM 0 HB3 LYS A 11 10.539 4.565 -1.977 1.00 0.00 H new ATOM 0 HG2 LYS A 11 8.307 5.669 -1.846 1.00 0.00 H new ATOM 0 HG3 LYS A 11 9.435 6.657 -2.753 1.00 0.00 H new ATOM 0 HD2 LYS A 11 8.472 6.028 -4.866 1.00 0.00 H new ATOM 0 HD3 LYS A 11 7.645 4.645 -4.177 1.00 0.00 H new ATOM 0 HE2 LYS A 11 6.589 6.716 -2.637 1.00 0.00 H new ATOM 0 HE3 LYS A 11 6.819 7.521 -4.177 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 4.801 6.435 -4.502 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 5.881 5.291 -5.141 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 5.245 5.080 -3.581 1.00 0.00 H new ATOM 231 N LYS A 12 12.208 6.067 -2.993 1.00 0.00 N ATOM 232 CA LYS A 12 13.567 6.611 -2.689 1.00 0.00 C ATOM 233 C LYS A 12 14.512 5.469 -2.313 1.00 0.00 C ATOM 234 O LYS A 12 14.213 4.308 -2.505 1.00 0.00 O ATOM 235 CB LYS A 12 13.396 7.564 -1.504 1.00 0.00 C ATOM 236 CG LYS A 12 12.140 8.418 -1.691 1.00 0.00 C ATOM 237 CD LYS A 12 11.049 7.941 -0.729 1.00 0.00 C ATOM 238 CE LYS A 12 10.424 9.148 -0.026 1.00 0.00 C ATOM 239 NZ LYS A 12 9.044 8.715 0.327 1.00 0.00 N ATOM 0 H LYS A 12 11.441 6.492 -2.471 1.00 0.00 H new ATOM 0 HA LYS A 12 13.992 7.126 -3.551 1.00 0.00 H new ATOM 0 HB2 LYS A 12 13.323 6.995 -0.577 1.00 0.00 H new ATOM 0 HB3 LYS A 12 14.272 8.207 -1.415 1.00 0.00 H new ATOM 0 HG2 LYS A 12 12.370 9.467 -1.505 1.00 0.00 H new ATOM 0 HG3 LYS A 12 11.789 8.346 -2.720 1.00 0.00 H new ATOM 0 HD2 LYS A 12 10.284 7.389 -1.275 1.00 0.00 H new ATOM 0 HD3 LYS A 12 11.472 7.257 0.007 1.00 0.00 H new ATOM 0 HE2 LYS A 12 10.991 9.424 0.863 1.00 0.00 H new ATOM 0 HE3 LYS A 12 10.409 10.021 -0.678 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 8.551 9.491 0.813 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 8.526 8.465 -0.540 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 9.090 7.887 0.954 1.00 0.00 H new ATOM 289 N PRO A 16 11.202 1.665 0.398 1.00 0.00 N ATOM 290 CA PRO A 16 10.239 1.233 -0.645 1.00 0.00 C ATOM 291 C PRO A 16 8.914 1.989 -0.490 1.00 0.00 C ATOM 292 O PRO A 16 8.772 2.843 0.363 1.00 0.00 O ATOM 293 CB PRO A 16 10.059 -0.260 -0.364 1.00 0.00 C ATOM 294 CG PRO A 16 10.401 -0.438 1.083 1.00 0.00 C ATOM 295 CD PRO A 16 11.328 0.684 1.479 1.00 0.00 C ATOM 0 HA PRO A 16 10.581 1.430 -1.661 1.00 0.00 H new ATOM 0 HB2 PRO A 16 9.036 -0.577 -0.568 1.00 0.00 H new ATOM 0 HB3 PRO A 16 10.711 -0.860 -0.998 1.00 0.00 H new ATOM 0 HG2 PRO A 16 9.498 -0.421 1.694 1.00 0.00 H new ATOM 0 HG3 PRO A 16 10.879 -1.404 1.247 1.00 0.00 H new ATOM 0 HD2 PRO A 16 11.043 1.113 2.439 1.00 0.00 H new ATOM 0 HD3 PRO A 16 12.355 0.333 1.579 1.00 0.00 H new ATOM 303 N SER A 17 7.937 1.677 -1.303 1.00 0.00 N ATOM 304 CA SER A 17 6.621 2.373 -1.192 1.00 0.00 C ATOM 305 C SER A 17 5.472 1.357 -1.256 1.00 0.00 C ATOM 306 O SER A 17 5.056 0.946 -2.321 1.00 0.00 O ATOM 307 CB SER A 17 6.569 3.315 -2.395 1.00 0.00 C ATOM 308 OG SER A 17 6.450 4.656 -1.936 1.00 0.00 O ATOM 0 H SER A 17 7.994 0.972 -2.037 1.00 0.00 H new ATOM 0 HA SER A 17 6.517 2.908 -0.248 1.00 0.00 H new ATOM 0 HB2 SER A 17 7.470 3.203 -2.998 1.00 0.00 H new ATOM 0 HB3 SER A 17 5.724 3.061 -3.034 1.00 0.00 H new ATOM 0 HG SER A 17 5.517 4.839 -1.699 1.00 0.00 H new ATOM 314 N ILE A 18 4.957 0.947 -0.126 1.00 0.00 N ATOM 315 CA ILE A 18 3.839 -0.044 -0.129 1.00 0.00 C ATOM 316 C ILE A 18 2.515 0.647 -0.486 1.00 0.00 C ATOM 317 O ILE A 18 2.045 1.522 0.215 1.00 0.00 O ATOM 318 CB ILE A 18 3.825 -0.635 1.297 1.00 0.00 C ATOM 319 CG1 ILE A 18 3.615 -2.147 1.215 1.00 0.00 C ATOM 320 CG2 ILE A 18 2.708 -0.023 2.146 1.00 0.00 C ATOM 321 CD1 ILE A 18 3.710 -2.755 2.615 1.00 0.00 C ATOM 0 H ILE A 18 5.261 1.255 0.798 1.00 0.00 H new ATOM 0 HA ILE A 18 3.971 -0.829 -0.874 1.00 0.00 H new ATOM 0 HB ILE A 18 4.781 -0.405 1.768 1.00 0.00 H new ATOM 0 HG12 ILE A 18 2.641 -2.366 0.778 1.00 0.00 H new ATOM 0 HG13 ILE A 18 4.365 -2.594 0.562 1.00 0.00 H new ATOM 0 HG21 ILE A 18 2.727 -0.462 3.144 1.00 0.00 H new ATOM 0 HG22 ILE A 18 2.856 1.054 2.220 1.00 0.00 H new ATOM 0 HG23 ILE A 18 1.744 -0.225 1.679 1.00 0.00 H new ATOM 0 HD11 ILE A 18 3.560 -3.833 2.554 1.00 0.00 H new ATOM 0 HD12 ILE A 18 4.694 -2.549 3.035 1.00 0.00 H new ATOM 0 HD13 ILE A 18 2.943 -2.317 3.255 1.00 0.00 H new ATOM 333 N THR A 19 1.913 0.254 -1.575 1.00 0.00 N ATOM 334 CA THR A 19 0.621 0.877 -1.982 1.00 0.00 C ATOM 335 C THR A 19 -0.504 -0.152 -1.881 1.00 0.00 C ATOM 336 O THR A 19 -0.397 -1.133 -1.176 1.00 0.00 O ATOM 337 CB THR A 19 0.821 1.302 -3.437 1.00 0.00 C ATOM 338 OG1 THR A 19 -0.275 2.107 -3.847 1.00 0.00 O ATOM 339 CG2 THR A 19 0.906 0.061 -4.326 1.00 0.00 C ATOM 0 H THR A 19 2.260 -0.472 -2.201 1.00 0.00 H new ATOM 0 HA THR A 19 0.350 1.720 -1.347 1.00 0.00 H new ATOM 0 HB THR A 19 1.745 1.873 -3.526 1.00 0.00 H new ATOM 0 HG1 THR A 19 -0.711 2.492 -3.058 1.00 0.00 H new ATOM 0 HG21 THR A 19 1.049 0.365 -5.363 1.00 0.00 H new ATOM 0 HG22 THR A 19 1.747 -0.556 -4.010 1.00 0.00 H new ATOM 0 HG23 THR A 19 -0.017 -0.512 -4.240 1.00 0.00 H new ATOM 347 N CYS A 20 -1.577 0.059 -2.584 1.00 0.00 N ATOM 348 CA CYS A 20 -2.705 -0.916 -2.528 1.00 0.00 C ATOM 349 C CYS A 20 -2.684 -1.810 -3.771 1.00 0.00 C ATOM 350 O CYS A 20 -2.614 -1.333 -4.886 1.00 0.00 O ATOM 351 CB CYS A 20 -3.968 -0.056 -2.503 1.00 0.00 C ATOM 352 SG CYS A 20 -5.424 -1.129 -2.465 1.00 0.00 S ATOM 0 H CYS A 20 -1.725 0.862 -3.195 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.646 -1.574 -1.661 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.960 0.596 -1.630 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.000 0.588 -3.382 1.00 0.00 H new ATOM 357 N VAL A 21 -2.739 -3.104 -3.594 1.00 0.00 N ATOM 358 CA VAL A 21 -2.714 -4.011 -4.781 1.00 0.00 C ATOM 359 C VAL A 21 -3.959 -4.891 -4.796 1.00 0.00 C ATOM 360 O VAL A 21 -3.975 -5.971 -5.353 1.00 0.00 O ATOM 361 CB VAL A 21 -1.428 -4.855 -4.648 1.00 0.00 C ATOM 362 CG1 VAL A 21 -0.336 -4.052 -3.936 1.00 0.00 C ATOM 363 CG2 VAL A 21 -1.705 -6.126 -3.836 1.00 0.00 C ATOM 0 H VAL A 21 -2.800 -3.569 -2.688 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.714 -3.455 -5.718 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.096 -5.123 -5.651 1.00 0.00 H new ATOM 0 HG11 VAL A 21 0.565 -4.660 -3.849 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.113 -3.153 -4.510 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -0.681 -3.771 -2.941 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.789 -6.710 -3.751 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -2.055 -5.853 -2.840 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.469 -6.720 -4.339 1.00 0.00 H new ATOM 373 N ARG A 22 -4.999 -4.423 -4.189 1.00 0.00 N ATOM 374 CA ARG A 22 -6.266 -5.206 -4.155 1.00 0.00 C ATOM 375 C ARG A 22 -7.440 -4.301 -3.777 1.00 0.00 C ATOM 376 O ARG A 22 -7.710 -4.079 -2.613 1.00 0.00 O ATOM 377 CB ARG A 22 -6.048 -6.273 -3.083 1.00 0.00 C ATOM 378 CG ARG A 22 -6.019 -7.656 -3.738 1.00 0.00 C ATOM 379 CD ARG A 22 -7.437 -8.228 -3.784 1.00 0.00 C ATOM 380 NE ARG A 22 -7.972 -7.827 -5.115 1.00 0.00 N ATOM 381 CZ ARG A 22 -9.035 -8.413 -5.594 1.00 0.00 C ATOM 382 NH1 ARG A 22 -8.959 -9.633 -6.050 1.00 0.00 N ATOM 383 NH2 ARG A 22 -10.175 -7.777 -5.619 1.00 0.00 N ATOM 0 H ARG A 22 -5.034 -3.524 -3.708 1.00 0.00 H new ATOM 0 HA ARG A 22 -6.502 -5.645 -5.124 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -5.112 -6.089 -2.556 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -6.845 -6.227 -2.341 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -5.611 -7.584 -4.746 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -5.364 -8.323 -3.176 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -7.429 -9.312 -3.672 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -8.050 -7.829 -2.976 1.00 0.00 H new ATOM 0 HE ARG A 22 -7.508 -7.095 -5.652 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -8.068 -10.130 -6.032 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -9.790 -10.090 -6.424 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -10.234 -6.823 -5.264 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -11.006 -8.235 -5.993 1.00 0.00 H new ATOM 397 N ARG A 23 -8.145 -3.780 -4.740 1.00 0.00 N ATOM 398 CA ARG A 23 -9.299 -2.899 -4.410 1.00 0.00 C ATOM 399 C ARG A 23 -10.511 -3.753 -4.033 1.00 0.00 C ATOM 400 O ARG A 23 -11.586 -3.603 -4.577 1.00 0.00 O ATOM 401 CB ARG A 23 -9.571 -2.107 -5.689 1.00 0.00 C ATOM 402 CG ARG A 23 -8.410 -1.145 -5.947 1.00 0.00 C ATOM 403 CD ARG A 23 -8.745 -0.248 -7.140 1.00 0.00 C ATOM 404 NE ARG A 23 -7.974 -0.818 -8.279 1.00 0.00 N ATOM 405 CZ ARG A 23 -8.034 -0.255 -9.455 1.00 0.00 C ATOM 406 NH1 ARG A 23 -9.176 -0.175 -10.081 1.00 0.00 N ATOM 407 NH2 ARG A 23 -6.953 0.227 -10.003 1.00 0.00 N ATOM 0 H ARG A 23 -7.974 -3.924 -5.735 1.00 0.00 H new ATOM 0 HA ARG A 23 -9.096 -2.241 -3.565 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -9.689 -2.787 -6.533 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -10.504 -1.551 -5.594 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -8.225 -0.537 -5.062 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -7.497 -1.706 -6.145 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -9.815 -0.250 -7.347 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -8.460 0.786 -6.949 1.00 0.00 H new ATOM 0 HE ARG A 23 -7.399 -1.649 -8.140 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -10.021 -0.552 -9.651 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -9.224 0.265 -11.000 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -6.061 0.164 -9.513 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -7.000 0.667 -10.922 1.00 0.00 H new ATOM 421 N ALA A 24 -10.338 -4.651 -3.103 1.00 0.00 N ATOM 422 CA ALA A 24 -11.471 -5.524 -2.683 1.00 0.00 C ATOM 423 C ALA A 24 -12.637 -4.672 -2.175 1.00 0.00 C ATOM 424 O ALA A 24 -12.521 -3.965 -1.193 1.00 0.00 O ATOM 425 CB ALA A 24 -10.904 -6.386 -1.555 1.00 0.00 C ATOM 0 H ALA A 24 -9.459 -4.819 -2.614 1.00 0.00 H new ATOM 0 HA ALA A 24 -11.856 -6.127 -3.505 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -11.678 -7.060 -1.188 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -10.063 -6.969 -1.930 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -10.566 -5.744 -0.741 1.00 0.00 H new