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= -0.685 K(o=-0.68,f=-3.1!) 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 -110:sc= -3.26! USER MOD Single : A 19 THR OG1 : rot 180:sc= 0.277 USER MOD ----------------------------------------------------------------- ATOM 45 N CYS A 3 -7.751 -2.469 0.483 1.00 0.00 N ATOM 46 CA CYS A 3 -6.908 -3.261 -0.457 1.00 0.00 C ATOM 47 C CYS A 3 -6.777 -4.701 0.026 1.00 0.00 C ATOM 48 O CYS A 3 -7.590 -5.196 0.782 1.00 0.00 O ATOM 49 CB CYS A 3 -5.543 -2.578 -0.447 1.00 0.00 C ATOM 50 SG CYS A 3 -4.802 -2.704 -2.093 1.00 0.00 S ATOM 0 HA CYS A 3 -7.342 -3.297 -1.456 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.649 -1.531 -0.162 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.894 -3.046 0.294 1.00 0.00 H new ATOM 55 N ARG A 4 -5.756 -5.377 -0.414 1.00 0.00 N ATOM 56 CA ARG A 4 -5.564 -6.795 0.010 1.00 0.00 C ATOM 57 C ARG A 4 -4.090 -7.212 -0.098 1.00 0.00 C ATOM 58 O ARG A 4 -3.619 -8.031 0.665 1.00 0.00 O ATOM 59 CB ARG A 4 -6.436 -7.607 -0.955 1.00 0.00 C ATOM 60 CG ARG A 4 -5.938 -9.055 -1.021 1.00 0.00 C ATOM 61 CD ARG A 4 -4.781 -9.150 -2.018 1.00 0.00 C ATOM 62 NE ARG A 4 -4.977 -10.452 -2.712 1.00 0.00 N ATOM 63 CZ ARG A 4 -3.959 -11.241 -2.920 1.00 0.00 C ATOM 64 NH1 ARG A 4 -3.206 -11.072 -3.973 1.00 0.00 N ATOM 65 NH2 ARG A 4 -3.692 -12.200 -2.076 1.00 0.00 N ATOM 0 H ARG A 4 -5.045 -5.013 -1.048 1.00 0.00 H new ATOM 0 HA ARG A 4 -5.842 -6.953 1.052 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -7.475 -7.586 -0.625 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -6.408 -7.159 -1.948 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -5.611 -9.384 -0.035 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -6.749 -9.717 -1.324 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -4.799 -8.320 -2.724 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -3.818 -9.115 -1.509 1.00 0.00 H new ATOM 0 HE ARG A 4 -5.908 -10.728 -3.025 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -3.413 -10.323 -4.633 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -2.410 -11.689 -4.135 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -4.279 -12.333 -1.253 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -2.896 -12.816 -2.240 1.00 0.00 H new ATOM 79 N ARG A 5 -3.363 -6.677 -1.039 1.00 0.00 N ATOM 80 CA ARG A 5 -1.930 -7.081 -1.175 1.00 0.00 C ATOM 81 C ARG A 5 -1.024 -5.872 -1.421 1.00 0.00 C ATOM 82 O ARG A 5 -0.603 -5.616 -2.531 1.00 0.00 O ATOM 83 CB ARG A 5 -1.901 -8.019 -2.382 1.00 0.00 C ATOM 84 CG ARG A 5 -1.497 -9.423 -1.929 1.00 0.00 C ATOM 85 CD ARG A 5 -0.020 -9.424 -1.527 1.00 0.00 C ATOM 86 NE ARG A 5 -0.026 -9.575 -0.046 1.00 0.00 N ATOM 87 CZ ARG A 5 0.559 -10.603 0.508 1.00 0.00 C ATOM 88 NH1 ARG A 5 1.754 -10.959 0.122 1.00 0.00 N ATOM 89 NH2 ARG A 5 -0.050 -11.273 1.448 1.00 0.00 N ATOM 0 H ARG A 5 -3.691 -5.986 -1.714 1.00 0.00 H new ATOM 0 HA ARG A 5 -1.562 -7.554 -0.265 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -2.881 -8.047 -2.858 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -1.196 -7.649 -3.126 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -2.114 -9.737 -1.087 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -1.667 -10.139 -2.733 1.00 0.00 H new ATOM 0 HD2 ARG A 5 0.519 -10.242 -2.005 1.00 0.00 H new ATOM 0 HD3 ARG A 5 0.472 -8.499 -1.828 1.00 0.00 H new ATOM 0 HE ARG A 5 -0.487 -8.876 0.536 1.00 0.00 H new ATOM 0 HH11 ARG A 5 2.230 -10.434 -0.612 1.00 0.00 H new ATOM 0 HH12 ARG A 5 2.212 -11.762 0.554 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -0.983 -10.994 1.750 1.00 0.00 H new ATOM 0 HH22 ARG A 5 0.407 -12.076 1.880 1.00 0.00 H new ATOM 103 N TRP A 6 -0.701 -5.135 -0.393 1.00 0.00 N ATOM 104 CA TRP A 6 0.192 -3.966 -0.572 1.00 0.00 C ATOM 105 C TRP A 6 1.587 -4.443 -0.985 1.00 0.00 C ATOM 106 O TRP A 6 2.390 -4.828 -0.159 1.00 0.00 O ATOM 107 CB TRP A 6 0.228 -3.303 0.803 1.00 0.00 C ATOM 108 CG TRP A 6 -1.125 -2.786 1.112 1.00 0.00 C ATOM 109 CD1 TRP A 6 -2.155 -3.526 1.552 1.00 0.00 C ATOM 110 CD2 TRP A 6 -1.607 -1.430 1.001 1.00 0.00 C ATOM 111 NE1 TRP A 6 -3.255 -2.705 1.713 1.00 0.00 N ATOM 112 CE2 TRP A 6 -2.962 -1.394 1.389 1.00 0.00 C ATOM 113 CE3 TRP A 6 -0.993 -0.244 0.603 1.00 0.00 C ATOM 114 CZ2 TRP A 6 -3.690 -0.204 1.381 1.00 0.00 C ATOM 115 CZ3 TRP A 6 -1.715 0.962 0.591 1.00 0.00 C ATOM 116 CH2 TRP A 6 -3.064 0.981 0.981 1.00 0.00 C ATOM 0 H TRP A 6 -1.020 -5.296 0.562 1.00 0.00 H new ATOM 0 HA TRP A 6 -0.150 -3.280 -1.346 1.00 0.00 H new ATOM 0 HB2 TRP A 6 0.541 -4.021 1.561 1.00 0.00 H new ATOM 0 HB3 TRP A 6 0.955 -2.491 0.813 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -2.128 -4.588 1.748 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -4.169 -3.027 2.031 1.00 0.00 H new ATOM 0 HE3 TRP A 6 0.044 -0.252 0.302 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -4.727 -0.198 1.681 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -1.231 1.876 0.281 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -3.617 1.909 0.972 1.00 0.00 H new ATOM 127 N GLN A 7 1.882 -4.431 -2.256 1.00 0.00 N ATOM 128 CA GLN A 7 3.226 -4.894 -2.710 1.00 0.00 C ATOM 129 C GLN A 7 4.244 -3.750 -2.618 1.00 0.00 C ATOM 130 O GLN A 7 4.256 -2.850 -3.434 1.00 0.00 O ATOM 131 CB GLN A 7 3.020 -5.328 -4.164 1.00 0.00 C ATOM 132 CG GLN A 7 4.371 -5.383 -4.884 1.00 0.00 C ATOM 133 CD GLN A 7 5.288 -6.378 -4.173 1.00 0.00 C ATOM 134 OE1 GLN A 7 4.835 -7.183 -3.384 1.00 0.00 O ATOM 135 NE2 GLN A 7 6.569 -6.358 -4.422 1.00 0.00 N ATOM 0 H GLN A 7 1.254 -4.122 -2.998 1.00 0.00 H new ATOM 0 HA GLN A 7 3.616 -5.705 -2.095 1.00 0.00 H new ATOM 0 HB2 GLN A 7 2.540 -6.306 -4.197 1.00 0.00 H new ATOM 0 HB3 GLN A 7 2.355 -4.629 -4.671 1.00 0.00 H new ATOM 0 HG2 GLN A 7 4.229 -5.681 -5.923 1.00 0.00 H new ATOM 0 HG3 GLN A 7 4.829 -4.394 -4.896 1.00 0.00 H new ATOM 0 HE21 GLN A 7 6.949 -5.682 -5.085 1.00 0.00 H new ATOM 0 HE22 GLN A 7 7.190 -7.018 -3.954 1.00 0.00 H new ATOM 144 N TRP A 8 5.100 -3.782 -1.630 1.00 0.00 N ATOM 145 CA TRP A 8 6.116 -2.703 -1.486 1.00 0.00 C ATOM 146 C TRP A 8 6.725 -2.360 -2.845 1.00 0.00 C ATOM 147 O TRP A 8 7.527 -3.099 -3.381 1.00 0.00 O ATOM 148 CB TRP A 8 7.173 -3.277 -0.555 1.00 0.00 C ATOM 149 CG TRP A 8 6.744 -3.035 0.852 1.00 0.00 C ATOM 150 CD1 TRP A 8 6.265 -3.977 1.676 1.00 0.00 C ATOM 151 CD2 TRP A 8 6.729 -1.791 1.602 1.00 0.00 C ATOM 152 NE1 TRP A 8 5.964 -3.401 2.894 1.00 0.00 N ATOM 153 CE2 TRP A 8 6.235 -2.050 2.898 1.00 0.00 C ATOM 154 CE3 TRP A 8 7.097 -0.482 1.284 1.00 0.00 C ATOM 155 CZ2 TRP A 8 6.110 -1.038 3.850 1.00 0.00 C ATOM 156 CZ3 TRP A 8 6.975 0.547 2.235 1.00 0.00 C ATOM 157 CH2 TRP A 8 6.483 0.268 3.518 1.00 0.00 C ATOM 0 H TRP A 8 5.138 -4.510 -0.917 1.00 0.00 H new ATOM 0 HA TRP A 8 5.685 -1.782 -1.094 1.00 0.00 H new ATOM 0 HB2 TRP A 8 7.297 -4.345 -0.735 1.00 0.00 H new ATOM 0 HB3 TRP A 8 8.139 -2.808 -0.743 1.00 0.00 H new ATOM 0 HD1 TRP A 8 6.135 -5.020 1.427 1.00 0.00 H new ATOM 0 HE1 TRP A 8 5.588 -3.912 3.692 1.00 0.00 H new ATOM 0 HE3 TRP A 8 7.479 -0.258 0.299 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 5.728 -1.261 4.835 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 7.261 1.556 1.976 1.00 0.00 H new ATOM 0 HH2 TRP A 8 6.392 1.059 4.247 1.00 0.00 H new ATOM 168 N ARG A 9 6.353 -1.244 -3.406 1.00 0.00 N ATOM 169 CA ARG A 9 6.916 -0.856 -4.729 1.00 0.00 C ATOM 170 C ARG A 9 8.313 -0.267 -4.542 1.00 0.00 C ATOM 171 O ARG A 9 8.812 -0.169 -3.439 1.00 0.00 O ATOM 172 CB ARG A 9 5.957 0.203 -5.271 1.00 0.00 C ATOM 173 CG ARG A 9 4.642 -0.460 -5.682 1.00 0.00 C ATOM 174 CD ARG A 9 4.047 0.283 -6.880 1.00 0.00 C ATOM 175 NE ARG A 9 4.984 0.010 -8.005 1.00 0.00 N ATOM 176 CZ ARG A 9 4.520 -0.185 -9.209 1.00 0.00 C ATOM 177 NH1 ARG A 9 4.174 0.833 -9.948 1.00 0.00 N ATOM 178 NH2 ARG A 9 4.401 -1.399 -9.673 1.00 0.00 N ATOM 0 H ARG A 9 5.685 -0.585 -3.007 1.00 0.00 H new ATOM 0 HA ARG A 9 7.010 -1.703 -5.408 1.00 0.00 H new ATOM 0 HB2 ARG A 9 5.771 0.963 -4.512 1.00 0.00 H new ATOM 0 HB3 ARG A 9 6.404 0.709 -6.127 1.00 0.00 H new ATOM 0 HG2 ARG A 9 4.814 -1.505 -5.938 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.940 -0.448 -4.848 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.043 -0.074 -7.107 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.968 1.352 -6.682 1.00 0.00 H new ATOM 0 HE ARG A 9 5.989 -0.025 -7.834 1.00 0.00 H new ATOM 0 HH11 ARG A 9 4.266 1.782 -9.585 1.00 0.00 H new ATOM 0 HH12 ARG A 9 3.811 0.680 -10.889 1.00 0.00 H new ATOM 0 HH21 ARG A 9 4.671 -2.195 -9.095 1.00 0.00 H new ATOM 0 HH22 ARG A 9 4.038 -1.552 -10.614 1.00 0.00 H new ATOM 192 N MET A 10 8.951 0.124 -5.607 1.00 0.00 N ATOM 193 CA MET A 10 10.316 0.703 -5.478 1.00 0.00 C ATOM 194 C MET A 10 10.222 2.154 -5.007 1.00 0.00 C ATOM 195 O MET A 10 9.225 2.820 -5.203 1.00 0.00 O ATOM 196 CB MET A 10 10.930 0.641 -6.880 1.00 0.00 C ATOM 197 CG MET A 10 10.489 -0.641 -7.593 1.00 0.00 C ATOM 198 SD MET A 10 11.680 -1.049 -8.893 1.00 0.00 S ATOM 199 CE MET A 10 10.963 -0.012 -10.192 1.00 0.00 C ATOM 0 H MET A 10 8.589 0.068 -6.559 1.00 0.00 H new ATOM 0 HA MET A 10 10.921 0.159 -4.752 1.00 0.00 H new ATOM 0 HB2 MET A 10 10.623 1.512 -7.459 1.00 0.00 H new ATOM 0 HB3 MET A 10 12.017 0.672 -6.811 1.00 0.00 H new ATOM 0 HG2 MET A 10 10.419 -1.461 -6.879 1.00 0.00 H new ATOM 0 HG3 MET A 10 9.496 -0.507 -8.023 1.00 0.00 H new ATOM 0 HE1 MET A 10 11.552 -0.112 -11.104 1.00 0.00 H new ATOM 0 HE2 MET A 10 9.938 -0.328 -10.386 1.00 0.00 H new ATOM 0 HE3 MET A 10 10.967 1.029 -9.870 1.00 0.00 H new ATOM 209 N LYS A 11 11.255 2.649 -4.389 1.00 0.00 N ATOM 210 CA LYS A 11 11.231 4.059 -3.905 1.00 0.00 C ATOM 211 C LYS A 11 12.658 4.583 -3.744 1.00 0.00 C ATOM 212 O LYS A 11 13.617 3.844 -3.852 1.00 0.00 O ATOM 213 CB LYS A 11 10.523 4.002 -2.552 1.00 0.00 C ATOM 214 CG LYS A 11 9.593 5.208 -2.410 1.00 0.00 C ATOM 215 CD LYS A 11 8.631 5.254 -3.599 1.00 0.00 C ATOM 216 CE LYS A 11 7.355 5.998 -3.195 1.00 0.00 C ATOM 217 NZ LYS A 11 7.566 7.398 -3.659 1.00 0.00 N ATOM 0 H LYS A 11 12.117 2.139 -4.197 1.00 0.00 H new ATOM 0 HA LYS A 11 10.723 4.727 -4.600 1.00 0.00 H new ATOM 0 HB2 LYS A 11 9.952 3.077 -2.467 1.00 0.00 H new ATOM 0 HB3 LYS A 11 11.257 3.998 -1.746 1.00 0.00 H new ATOM 0 HG2 LYS A 11 9.032 5.141 -1.478 1.00 0.00 H new ATOM 0 HG3 LYS A 11 10.177 6.127 -2.365 1.00 0.00 H new ATOM 0 HD2 LYS A 11 9.104 5.754 -4.444 1.00 0.00 H new ATOM 0 HD3 LYS A 11 8.388 4.242 -3.923 1.00 0.00 H new ATOM 0 HE2 LYS A 11 6.475 5.555 -3.661 1.00 0.00 H new ATOM 0 HE3 LYS A 11 7.199 5.958 -2.117 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 6.733 7.973 -3.419 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 8.407 7.795 -3.193 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 7.705 7.405 -4.690 1.00 0.00 H new ATOM 231 N LYS A 12 12.809 5.852 -3.488 1.00 0.00 N ATOM 232 CA LYS A 12 14.179 6.417 -3.320 1.00 0.00 C ATOM 233 C LYS A 12 14.796 5.917 -2.016 1.00 0.00 C ATOM 234 O LYS A 12 14.315 4.984 -1.404 1.00 0.00 O ATOM 235 CB LYS A 12 13.995 7.936 -3.272 1.00 0.00 C ATOM 236 CG LYS A 12 12.959 8.371 -4.312 1.00 0.00 C ATOM 237 CD LYS A 12 11.711 8.899 -3.599 1.00 0.00 C ATOM 238 CE LYS A 12 11.357 10.282 -4.149 1.00 0.00 C ATOM 239 NZ LYS A 12 10.562 10.931 -3.070 1.00 0.00 N ATOM 0 H LYS A 12 12.046 6.522 -3.388 1.00 0.00 H new ATOM 0 HA LYS A 12 14.844 6.117 -4.130 1.00 0.00 H new ATOM 0 HB2 LYS A 12 13.673 8.240 -2.276 1.00 0.00 H new ATOM 0 HB3 LYS A 12 14.946 8.432 -3.465 1.00 0.00 H new ATOM 0 HG2 LYS A 12 13.377 9.144 -4.956 1.00 0.00 H new ATOM 0 HG3 LYS A 12 12.696 7.530 -4.953 1.00 0.00 H new ATOM 0 HD2 LYS A 12 10.877 8.213 -3.746 1.00 0.00 H new ATOM 0 HD3 LYS A 12 11.890 8.958 -2.525 1.00 0.00 H new ATOM 0 HE2 LYS A 12 12.254 10.857 -4.379 1.00 0.00 H new ATOM 0 HE3 LYS A 12 10.782 10.205 -5.072 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 10.281 11.886 -3.372 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 9.711 10.365 -2.877 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 11.138 10.997 -2.206 1.00 0.00 H new ATOM 289 N PRO A 16 11.132 0.901 0.708 1.00 0.00 N ATOM 290 CA PRO A 16 10.215 0.615 -0.427 1.00 0.00 C ATOM 291 C PRO A 16 8.914 1.412 -0.284 1.00 0.00 C ATOM 292 O PRO A 16 8.748 2.189 0.635 1.00 0.00 O ATOM 293 CB PRO A 16 9.958 -0.890 -0.306 1.00 0.00 C ATOM 294 CG PRO A 16 10.213 -1.216 1.131 1.00 0.00 C ATOM 295 CD PRO A 16 11.237 -0.233 1.634 1.00 0.00 C ATOM 0 HA PRO A 16 10.629 0.895 -1.396 1.00 0.00 H new ATOM 0 HB2 PRO A 16 8.936 -1.139 -0.591 1.00 0.00 H new ATOM 0 HB3 PRO A 16 10.619 -1.457 -0.962 1.00 0.00 H new ATOM 0 HG2 PRO A 16 9.293 -1.144 1.711 1.00 0.00 H new ATOM 0 HG3 PRO A 16 10.577 -2.238 1.235 1.00 0.00 H new ATOM 0 HD2 PRO A 16 11.028 0.070 2.660 1.00 0.00 H new ATOM 0 HD3 PRO A 16 12.239 -0.662 1.626 1.00 0.00 H new ATOM 303 N SER A 17 7.987 1.215 -1.184 1.00 0.00 N ATOM 304 CA SER A 17 6.691 1.949 -1.099 1.00 0.00 C ATOM 305 C SER A 17 5.522 0.976 -1.306 1.00 0.00 C ATOM 306 O SER A 17 5.164 0.650 -2.420 1.00 0.00 O ATOM 307 CB SER A 17 6.741 2.974 -2.230 1.00 0.00 C ATOM 308 OG SER A 17 6.076 4.162 -1.817 1.00 0.00 O ATOM 0 H SER A 17 8.072 0.577 -1.975 1.00 0.00 H new ATOM 0 HA SER A 17 6.545 2.423 -0.128 1.00 0.00 H new ATOM 0 HB2 SER A 17 7.776 3.195 -2.491 1.00 0.00 H new ATOM 0 HB3 SER A 17 6.266 2.570 -3.124 1.00 0.00 H new ATOM 0 HG SER A 17 5.239 4.259 -2.317 1.00 0.00 H new ATOM 314 N ILE A 18 4.928 0.508 -0.239 1.00 0.00 N ATOM 315 CA ILE A 18 3.787 -0.446 -0.377 1.00 0.00 C ATOM 316 C ILE A 18 2.515 0.303 -0.793 1.00 0.00 C ATOM 317 O ILE A 18 1.999 1.133 -0.070 1.00 0.00 O ATOM 318 CB ILE A 18 3.656 -1.112 1.011 1.00 0.00 C ATOM 319 CG1 ILE A 18 3.443 -2.616 0.832 1.00 0.00 C ATOM 320 CG2 ILE A 18 2.478 -0.536 1.800 1.00 0.00 C ATOM 321 CD1 ILE A 18 3.398 -3.293 2.202 1.00 0.00 C ATOM 0 H ILE A 18 5.183 0.744 0.720 1.00 0.00 H new ATOM 0 HA ILE A 18 3.949 -1.195 -1.152 1.00 0.00 H new ATOM 0 HB ILE A 18 4.573 -0.916 1.567 1.00 0.00 H new ATOM 0 HG12 ILE A 18 2.514 -2.801 0.293 1.00 0.00 H new ATOM 0 HG13 ILE A 18 4.249 -3.039 0.232 1.00 0.00 H new ATOM 0 HG21 ILE A 18 2.416 -1.027 2.771 1.00 0.00 H new ATOM 0 HG22 ILE A 18 2.625 0.534 1.944 1.00 0.00 H new ATOM 0 HG23 ILE A 18 1.553 -0.704 1.248 1.00 0.00 H new ATOM 0 HD11 ILE A 18 3.246 -4.365 2.073 1.00 0.00 H new ATOM 0 HD12 ILE A 18 4.339 -3.120 2.724 1.00 0.00 H new ATOM 0 HD13 ILE A 18 2.577 -2.878 2.786 1.00 0.00 H new ATOM 333 N THR A 19 2.009 0.013 -1.961 1.00 0.00 N ATOM 334 CA THR A 19 0.773 0.700 -2.431 1.00 0.00 C ATOM 335 C THR A 19 -0.408 -0.269 -2.381 1.00 0.00 C ATOM 336 O THR A 19 -0.386 -1.249 -1.667 1.00 0.00 O ATOM 337 CB THR A 19 1.067 1.112 -3.874 1.00 0.00 C ATOM 338 OG1 THR A 19 -0.031 1.854 -4.385 1.00 0.00 O ATOM 339 CG2 THR A 19 1.283 -0.138 -4.731 1.00 0.00 C ATOM 0 H THR A 19 2.399 -0.670 -2.610 1.00 0.00 H new ATOM 0 HA THR A 19 0.514 1.559 -1.812 1.00 0.00 H new ATOM 0 HB THR A 19 1.967 1.727 -3.900 1.00 0.00 H new ATOM 0 HG1 THR A 19 0.156 2.121 -5.309 1.00 0.00 H new ATOM 0 HG21 THR A 19 1.492 0.157 -5.759 1.00 0.00 H new ATOM 0 HG22 THR A 19 2.125 -0.707 -4.338 1.00 0.00 H new ATOM 0 HG23 THR A 19 0.385 -0.755 -4.707 1.00 0.00 H new ATOM 347 N CYS A 20 -1.436 -0.006 -3.133 1.00 0.00 N ATOM 348 CA CYS A 20 -2.614 -0.919 -3.122 1.00 0.00 C ATOM 349 C CYS A 20 -2.686 -1.713 -4.429 1.00 0.00 C ATOM 350 O CYS A 20 -2.791 -1.151 -5.500 1.00 0.00 O ATOM 351 CB CYS A 20 -3.825 0.005 -2.991 1.00 0.00 C ATOM 352 SG CYS A 20 -5.339 -0.985 -3.006 1.00 0.00 S ATOM 0 H CYS A 20 -1.514 0.799 -3.754 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.563 -1.648 -2.313 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.761 0.578 -2.066 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.839 0.723 -3.811 1.00 0.00 H new ATOM 357 N VAL A 21 -2.630 -3.017 -4.353 1.00 0.00 N ATOM 358 CA VAL A 21 -2.699 -3.832 -5.602 1.00 0.00 C ATOM 359 C VAL A 21 -3.996 -4.636 -5.623 1.00 0.00 C ATOM 360 O VAL A 21 -4.084 -5.697 -6.210 1.00 0.00 O ATOM 361 CB VAL A 21 -1.466 -4.756 -5.578 1.00 0.00 C ATOM 362 CG1 VAL A 21 -0.284 -4.039 -4.922 1.00 0.00 C ATOM 363 CG2 VAL A 21 -1.769 -6.028 -4.782 1.00 0.00 C ATOM 0 H VAL A 21 -2.540 -3.549 -3.488 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.695 -3.211 -6.498 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.217 -5.018 -6.607 1.00 0.00 H new ATOM 0 HG11 VAL A 21 0.582 -4.701 -4.910 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.045 -3.139 -5.488 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -0.546 -3.766 -3.900 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.889 -6.671 -4.774 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -2.034 -5.762 -3.759 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.601 -6.558 -5.246 1.00 0.00 H new ATOM 373 N ARG A 22 -4.996 -4.122 -4.986 1.00 0.00 N ATOM 374 CA ARG A 22 -6.310 -4.823 -4.947 1.00 0.00 C ATOM 375 C ARG A 22 -7.414 -3.847 -4.536 1.00 0.00 C ATOM 376 O ARG A 22 -7.301 -3.154 -3.545 1.00 0.00 O ATOM 377 CB ARG A 22 -6.143 -5.921 -3.897 1.00 0.00 C ATOM 378 CG ARG A 22 -6.214 -7.291 -4.574 1.00 0.00 C ATOM 379 CD ARG A 22 -7.311 -8.130 -3.917 1.00 0.00 C ATOM 380 NE ARG A 22 -7.866 -8.967 -5.016 1.00 0.00 N ATOM 381 CZ ARG A 22 -9.108 -9.366 -4.970 1.00 0.00 C ATOM 382 NH1 ARG A 22 -9.517 -10.108 -3.978 1.00 0.00 N ATOM 383 NH2 ARG A 22 -9.938 -9.023 -5.916 1.00 0.00 N ATOM 0 H ARG A 22 -4.966 -3.236 -4.482 1.00 0.00 H new ATOM 0 HA ARG A 22 -6.592 -5.231 -5.918 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -5.188 -5.806 -3.384 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -6.923 -5.837 -3.140 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -6.420 -7.172 -5.638 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -5.254 -7.800 -4.491 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -6.908 -8.748 -3.115 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -8.081 -7.497 -3.475 1.00 0.00 H new ATOM 0 HE ARG A 22 -7.275 -9.229 -5.805 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -8.866 -10.376 -3.239 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -10.487 -10.420 -3.941 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -9.616 -8.443 -6.691 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -10.909 -9.335 -5.881 1.00 0.00 H new ATOM 397 N ARG A 23 -8.479 -3.781 -5.284 1.00 0.00 N ATOM 398 CA ARG A 23 -9.577 -2.847 -4.925 1.00 0.00 C ATOM 399 C ARG A 23 -10.761 -3.623 -4.343 1.00 0.00 C ATOM 400 O ARG A 23 -11.876 -3.519 -4.813 1.00 0.00 O ATOM 401 CB ARG A 23 -9.961 -2.186 -6.244 1.00 0.00 C ATOM 402 CG ARG A 23 -8.738 -1.487 -6.839 1.00 0.00 C ATOM 403 CD ARG A 23 -9.161 -0.657 -8.053 1.00 0.00 C ATOM 404 NE ARG A 23 -10.298 0.177 -7.571 1.00 0.00 N ATOM 405 CZ ARG A 23 -10.073 1.195 -6.788 1.00 0.00 C ATOM 406 NH1 ARG A 23 -9.813 1.002 -5.523 1.00 0.00 N ATOM 407 NH2 ARG A 23 -10.107 2.408 -7.269 1.00 0.00 N ATOM 0 H ARG A 23 -8.635 -4.333 -6.127 1.00 0.00 H new ATOM 0 HA ARG A 23 -9.280 -2.118 -4.171 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -10.341 -2.933 -6.941 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -10.762 -1.465 -6.082 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -8.274 -0.845 -6.091 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -7.992 -2.225 -7.133 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -8.340 -0.036 -8.412 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -9.464 -1.296 -8.882 1.00 0.00 H new ATOM 0 HE ARG A 23 -11.252 -0.048 -7.853 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -9.786 0.054 -5.147 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -9.637 1.799 -4.911 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -10.310 2.559 -8.257 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -9.931 3.205 -6.657 1.00 0.00 H new ATOM 421 N ALA A 24 -10.526 -4.399 -3.322 1.00 0.00 N ATOM 422 CA ALA A 24 -11.637 -5.181 -2.708 1.00 0.00 C ATOM 423 C ALA A 24 -12.590 -4.247 -1.958 1.00 0.00 C ATOM 424 O ALA A 24 -12.239 -3.668 -0.949 1.00 0.00 O ATOM 425 CB ALA A 24 -10.954 -6.144 -1.736 1.00 0.00 C ATOM 0 H ALA A 24 -9.613 -4.526 -2.886 1.00 0.00 H new ATOM 0 HA ALA A 24 -12.232 -5.709 -3.454 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -11.707 -6.757 -1.242 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -10.265 -6.787 -2.284 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -10.402 -5.575 -0.988 1.00 0.00 H new