USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 178 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 5 CYS SG : rot 143:sc= -1.96! USER MOD Set 1.2: A 8 CYS SG : rot -60:sc= -3.67! USER MOD Set 1.3: A 21 HIS : no HE2:sc= -9.82! C(o=-15!,f=-20!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HD1:sc= -0.0726 X(o=-0.073,f=0) USER MOD Single : A 19 THR OG1 : rot 77:sc= 1.09 USER MOD ----------------------------------------------------------------- ATOM 64 N ALA A 4 -6.540 9.113 -0.865 1.00 0.50 N ATOM 65 CA ALA A 4 -7.287 7.862 -0.742 1.00 0.42 C ATOM 66 C ALA A 4 -6.609 6.744 -1.533 1.00 0.41 C ATOM 67 O ALA A 4 -6.111 6.970 -2.638 1.00 0.55 O ATOM 68 CB ALA A 4 -8.721 8.052 -1.214 1.00 0.49 C ATOM 0 HA ALA A 4 -7.301 7.575 0.309 1.00 0.42 H new ATOM 0 HB1 ALA A 4 -9.264 7.112 -1.116 1.00 0.49 H new ATOM 0 HB2 ALA A 4 -9.206 8.816 -0.606 1.00 0.49 H new ATOM 0 HB3 ALA A 4 -8.722 8.365 -2.258 1.00 0.49 H new ATOM 74 N CYS A 5 -6.593 5.540 -0.961 1.00 0.36 N ATOM 75 CA CYS A 5 -5.971 4.388 -1.615 1.00 0.37 C ATOM 76 C CYS A 5 -6.868 3.825 -2.716 1.00 0.45 C ATOM 77 O CYS A 5 -8.082 3.711 -2.542 1.00 0.50 O ATOM 78 CB CYS A 5 -5.663 3.289 -0.595 1.00 0.38 C ATOM 79 SG CYS A 5 -4.478 2.053 -1.177 1.00 0.40 S ATOM 0 H CYS A 5 -7.002 5.337 -0.049 1.00 0.36 H new ATOM 0 HA CYS A 5 -5.040 4.732 -2.066 1.00 0.37 H new ATOM 0 HB2 CYS A 5 -5.275 3.750 0.313 1.00 0.38 H new ATOM 0 HB3 CYS A 5 -6.592 2.787 -0.326 1.00 0.38 H new ATOM 0 HG CYS A 5 -3.715 1.685 -0.191 1.00 0.40 H new ATOM 85 N PRO A 6 -6.276 3.455 -3.868 1.00 0.49 N ATOM 86 CA PRO A 6 -7.023 2.887 -4.997 1.00 0.59 C ATOM 87 C PRO A 6 -7.484 1.449 -4.737 1.00 0.60 C ATOM 88 O PRO A 6 -8.385 0.950 -5.413 1.00 0.67 O ATOM 89 CB PRO A 6 -6.008 2.925 -6.142 1.00 0.63 C ATOM 90 CG PRO A 6 -4.682 2.834 -5.471 1.00 0.56 C ATOM 91 CD PRO A 6 -4.829 3.551 -4.157 1.00 0.48 C ATOM 0 HA PRO A 6 -7.940 3.441 -5.198 1.00 0.59 H new ATOM 0 HB2 PRO A 6 -6.160 2.097 -6.834 1.00 0.63 H new ATOM 0 HB3 PRO A 6 -6.097 3.844 -6.721 1.00 0.63 H new ATOM 0 HG2 PRO A 6 -4.394 1.794 -5.317 1.00 0.56 H new ATOM 0 HG3 PRO A 6 -3.904 3.294 -6.081 1.00 0.56 H new ATOM 0 HD2 PRO A 6 -4.232 3.081 -3.375 1.00 0.48 H new ATOM 0 HD3 PRO A 6 -4.502 4.588 -4.228 1.00 0.48 H new ATOM 99 N GLU A 7 -6.854 0.786 -3.760 1.00 0.56 N ATOM 100 CA GLU A 7 -7.190 -0.590 -3.417 1.00 0.62 C ATOM 101 C GLU A 7 -8.069 -0.658 -2.167 1.00 0.64 C ATOM 102 O GLU A 7 -9.083 -1.358 -2.155 1.00 0.74 O ATOM 103 CB GLU A 7 -5.907 -1.395 -3.195 1.00 0.64 C ATOM 104 CG GLU A 7 -5.390 -2.081 -4.449 1.00 1.05 C ATOM 105 CD GLU A 7 -4.825 -1.099 -5.460 1.00 1.65 C ATOM 106 OE1 GLU A 7 -3.627 -0.760 -5.354 1.00 1.92 O ATOM 107 OE2 GLU A 7 -5.581 -0.668 -6.357 1.00 2.44 O ATOM 0 H GLU A 7 -6.106 1.187 -3.194 1.00 0.56 H new ATOM 0 HA GLU A 7 -7.754 -1.017 -4.247 1.00 0.62 H new ATOM 0 HB2 GLU A 7 -5.134 -0.730 -2.810 1.00 0.64 H new ATOM 0 HB3 GLU A 7 -6.090 -2.148 -2.429 1.00 0.64 H new ATOM 0 HG2 GLU A 7 -4.617 -2.799 -4.174 1.00 1.05 H new ATOM 0 HG3 GLU A 7 -6.200 -2.646 -4.910 1.00 1.05 H new ATOM 114 N CYS A 8 -7.669 0.064 -1.116 1.00 0.56 N ATOM 115 CA CYS A 8 -8.419 0.073 0.140 1.00 0.60 C ATOM 116 C CYS A 8 -9.007 1.453 0.433 1.00 0.55 C ATOM 117 O CYS A 8 -8.699 2.432 -0.247 1.00 0.52 O ATOM 118 CB CYS A 8 -7.515 -0.369 1.290 1.00 0.62 C ATOM 119 SG CYS A 8 -6.239 0.830 1.727 1.00 0.51 S ATOM 0 H CYS A 8 -6.832 0.648 -1.111 1.00 0.56 H new ATOM 0 HA CYS A 8 -9.248 -0.627 0.041 1.00 0.60 H new ATOM 0 HB2 CYS A 8 -8.131 -0.564 2.168 1.00 0.62 H new ATOM 0 HB3 CYS A 8 -7.037 -1.311 1.021 1.00 0.62 H new ATOM 0 HG CYS A 8 -5.477 1.048 0.697 1.00 0.51 H new ATOM 125 N PRO A 9 -9.878 1.541 1.455 1.00 0.60 N ATOM 126 CA PRO A 9 -10.529 2.788 1.846 1.00 0.60 C ATOM 127 C PRO A 9 -9.747 3.582 2.902 1.00 0.53 C ATOM 128 O PRO A 9 -10.344 4.202 3.784 1.00 0.61 O ATOM 129 CB PRO A 9 -11.852 2.283 2.417 1.00 0.71 C ATOM 130 CG PRO A 9 -11.524 0.959 3.032 1.00 0.74 C ATOM 131 CD PRO A 9 -10.313 0.419 2.303 1.00 0.69 C ATOM 0 HA PRO A 9 -10.622 3.487 1.015 1.00 0.60 H new ATOM 0 HB2 PRO A 9 -12.252 2.975 3.158 1.00 0.71 H new ATOM 0 HB3 PRO A 9 -12.606 2.180 1.637 1.00 0.71 H new ATOM 0 HG2 PRO A 9 -11.316 1.069 4.096 1.00 0.74 H new ATOM 0 HG3 PRO A 9 -12.366 0.273 2.942 1.00 0.74 H new ATOM 0 HD2 PRO A 9 -9.530 0.118 2.999 1.00 0.69 H new ATOM 0 HD3 PRO A 9 -10.564 -0.458 1.707 1.00 0.69 H new ATOM 139 N LYS A 10 -8.411 3.574 2.806 1.00 0.45 N ATOM 140 CA LYS A 10 -7.578 4.309 3.757 1.00 0.40 C ATOM 141 C LYS A 10 -7.449 5.774 3.343 1.00 0.36 C ATOM 142 O LYS A 10 -7.654 6.124 2.179 1.00 0.45 O ATOM 143 CB LYS A 10 -6.187 3.670 3.883 1.00 0.42 C ATOM 144 CG LYS A 10 -6.213 2.235 4.387 1.00 0.59 C ATOM 145 CD LYS A 10 -6.136 2.172 5.905 1.00 0.95 C ATOM 146 CE LYS A 10 -4.695 2.136 6.392 1.00 1.27 C ATOM 147 NZ LYS A 10 -4.535 1.281 7.601 1.00 2.02 N ATOM 0 H LYS A 10 -7.891 3.071 2.086 1.00 0.45 H new ATOM 0 HA LYS A 10 -8.066 4.262 4.731 1.00 0.40 H new ATOM 0 HB2 LYS A 10 -5.697 3.694 2.910 1.00 0.42 H new ATOM 0 HB3 LYS A 10 -5.581 4.272 4.560 1.00 0.42 H new ATOM 0 HG2 LYS A 10 -7.127 1.746 4.048 1.00 0.59 H new ATOM 0 HG3 LYS A 10 -5.378 1.683 3.957 1.00 0.59 H new ATOM 0 HD2 LYS A 10 -6.643 3.037 6.332 1.00 0.95 H new ATOM 0 HD3 LYS A 10 -6.663 1.286 6.260 1.00 0.95 H new ATOM 0 HE2 LYS A 10 -4.053 1.761 5.595 1.00 1.27 H new ATOM 0 HE3 LYS A 10 -4.364 3.149 6.618 1.00 1.27 H new ATOM 0 HZ1 LYS A 10 -3.539 1.284 7.899 1.00 2.02 H new ATOM 0 HZ2 LYS A 10 -5.128 1.653 8.370 1.00 2.02 H new ATOM 0 HZ3 LYS A 10 -4.826 0.308 7.379 1.00 2.02 H new ATOM 161 N ARG A 11 -7.114 6.622 4.310 1.00 0.35 N ATOM 162 CA ARG A 11 -6.957 8.058 4.069 1.00 0.36 C ATOM 163 C ARG A 11 -5.857 8.634 4.954 1.00 0.40 C ATOM 164 O ARG A 11 -5.807 8.358 6.155 1.00 0.48 O ATOM 165 CB ARG A 11 -8.279 8.793 4.318 1.00 0.44 C ATOM 166 CG ARG A 11 -8.896 8.508 5.679 1.00 0.53 C ATOM 167 CD ARG A 11 -10.351 8.949 5.735 1.00 1.11 C ATOM 168 NE ARG A 11 -11.273 7.861 5.407 1.00 1.71 N ATOM 169 CZ ARG A 11 -12.603 7.981 5.415 1.00 2.28 C ATOM 170 NH1 ARG A 11 -13.176 9.142 5.729 1.00 2.70 N ATOM 171 NH2 ARG A 11 -13.364 6.937 5.106 1.00 2.89 N ATOM 0 H ARG A 11 -6.944 6.340 5.275 1.00 0.35 H new ATOM 0 HA ARG A 11 -6.672 8.200 3.027 1.00 0.36 H new ATOM 0 HB2 ARG A 11 -8.110 9.866 4.224 1.00 0.44 H new ATOM 0 HB3 ARG A 11 -8.991 8.513 3.541 1.00 0.44 H new ATOM 0 HG2 ARG A 11 -8.830 7.441 5.894 1.00 0.53 H new ATOM 0 HG3 ARG A 11 -8.328 9.025 6.453 1.00 0.53 H new ATOM 0 HD2 ARG A 11 -10.576 9.325 6.733 1.00 1.11 H new ATOM 0 HD3 ARG A 11 -10.505 9.775 5.041 1.00 1.11 H new ATOM 0 HE ARG A 11 -10.875 6.956 5.157 1.00 1.71 H new ATOM 0 HH11 ARG A 11 -12.598 9.948 5.966 1.00 2.70 H new ATOM 0 HH12 ARG A 11 -14.193 9.225 5.733 1.00 2.70 H new ATOM 0 HH21 ARG A 11 -12.932 6.045 4.863 1.00 2.89 H new ATOM 0 HH22 ARG A 11 -14.380 7.027 5.112 1.00 2.89 H new ATOM 185 N PHE A 12 -4.958 9.414 4.351 1.00 0.44 N ATOM 186 CA PHE A 12 -3.839 10.004 5.086 1.00 0.53 C ATOM 187 C PHE A 12 -3.613 11.457 4.682 1.00 0.62 C ATOM 188 O PHE A 12 -3.764 11.816 3.514 1.00 0.66 O ATOM 189 CB PHE A 12 -2.558 9.203 4.842 1.00 0.56 C ATOM 190 CG PHE A 12 -2.719 7.709 4.962 1.00 0.51 C ATOM 191 CD1 PHE A 12 -3.599 7.027 4.137 1.00 1.24 C ATOM 192 CD2 PHE A 12 -1.981 6.985 5.885 1.00 1.29 C ATOM 193 CE1 PHE A 12 -3.742 5.665 4.224 1.00 1.25 C ATOM 194 CE2 PHE A 12 -2.124 5.611 5.980 1.00 1.27 C ATOM 195 CZ PHE A 12 -3.007 4.952 5.145 1.00 0.47 C ATOM 0 H PHE A 12 -4.983 9.651 3.359 1.00 0.44 H new ATOM 0 HA PHE A 12 -4.091 9.974 6.146 1.00 0.53 H new ATOM 0 HB2 PHE A 12 -2.184 9.436 3.845 1.00 0.56 H new ATOM 0 HB3 PHE A 12 -1.799 9.532 5.552 1.00 0.56 H new ATOM 0 HD1 PHE A 12 -4.182 7.577 3.413 1.00 1.24 H new ATOM 0 HD2 PHE A 12 -1.288 7.497 6.536 1.00 1.29 H new ATOM 0 HE1 PHE A 12 -4.431 5.152 3.570 1.00 1.25 H new ATOM 0 HE2 PHE A 12 -1.547 5.056 6.705 1.00 1.27 H new ATOM 0 HZ PHE A 12 -3.120 3.880 5.215 1.00 0.47 H new ATOM 205 N MET A 13 -3.236 12.282 5.658 1.00 0.69 N ATOM 206 CA MET A 13 -2.971 13.700 5.415 1.00 0.79 C ATOM 207 C MET A 13 -1.649 13.895 4.667 1.00 0.70 C ATOM 208 O MET A 13 -1.464 14.900 3.977 1.00 0.76 O ATOM 209 CB MET A 13 -2.940 14.472 6.738 1.00 0.91 C ATOM 210 CG MET A 13 -4.307 14.626 7.388 1.00 1.48 C ATOM 211 SD MET A 13 -4.311 14.128 9.121 1.00 1.96 S ATOM 212 CE MET A 13 -3.701 15.621 9.902 1.00 3.12 C ATOM 0 H MET A 13 -3.107 11.992 6.627 1.00 0.69 H new ATOM 0 HA MET A 13 -3.778 14.088 4.793 1.00 0.79 H new ATOM 0 HB2 MET A 13 -2.273 13.960 7.432 1.00 0.91 H new ATOM 0 HB3 MET A 13 -2.518 15.461 6.561 1.00 0.91 H new ATOM 0 HG2 MET A 13 -4.626 15.665 7.312 1.00 1.48 H new ATOM 0 HG3 MET A 13 -5.035 14.028 6.840 1.00 1.48 H new ATOM 0 HE1 MET A 13 -3.646 15.471 10.980 1.00 3.12 H new ATOM 0 HE2 MET A 13 -2.708 15.853 9.517 1.00 3.12 H new ATOM 0 HE3 MET A 13 -4.377 16.448 9.684 1.00 3.12 H new ATOM 222 N ARG A 14 -0.733 12.930 4.805 1.00 0.58 N ATOM 223 CA ARG A 14 0.567 12.997 4.142 1.00 0.52 C ATOM 224 C ARG A 14 0.577 12.146 2.875 1.00 0.48 C ATOM 225 O ARG A 14 -0.224 11.220 2.730 1.00 0.48 O ATOM 226 CB ARG A 14 1.675 12.524 5.090 1.00 0.51 C ATOM 227 CG ARG A 14 1.924 13.466 6.259 1.00 0.65 C ATOM 228 CD ARG A 14 1.051 13.116 7.456 1.00 1.57 C ATOM 229 NE ARG A 14 1.840 12.650 8.597 1.00 2.36 N ATOM 230 CZ ARG A 14 1.310 12.234 9.750 1.00 3.31 C ATOM 231 NH1 ARG A 14 -0.010 12.221 9.922 1.00 3.59 N ATOM 232 NH2 ARG A 14 2.104 11.830 10.736 1.00 4.38 N ATOM 0 H ARG A 14 -0.872 12.093 5.372 1.00 0.58 H new ATOM 0 HA ARG A 14 0.750 14.036 3.866 1.00 0.52 H new ATOM 0 HB2 ARG A 14 1.413 11.539 5.478 1.00 0.51 H new ATOM 0 HB3 ARG A 14 2.600 12.409 4.525 1.00 0.51 H new ATOM 0 HG2 ARG A 14 2.974 13.419 6.548 1.00 0.65 H new ATOM 0 HG3 ARG A 14 1.724 14.492 5.949 1.00 0.65 H new ATOM 0 HD2 ARG A 14 0.472 13.992 7.750 1.00 1.57 H new ATOM 0 HD3 ARG A 14 0.337 12.343 7.170 1.00 1.57 H new ATOM 0 HE ARG A 14 2.856 12.642 8.506 1.00 2.36 H new ATOM 0 HH11 ARG A 14 -0.625 12.530 9.170 1.00 3.59 H new ATOM 0 HH12 ARG A 14 -0.406 11.902 10.806 1.00 3.59 H new ATOM 0 HH21 ARG A 14 3.116 11.838 10.611 1.00 4.38 H new ATOM 0 HH22 ARG A 14 1.701 11.512 11.617 1.00 4.38 H new ATOM 246 N SER A 15 1.492 12.467 1.960 1.00 0.50 N ATOM 247 CA SER A 15 1.615 11.736 0.702 1.00 0.55 C ATOM 248 C SER A 15 2.632 10.599 0.818 1.00 0.51 C ATOM 249 O SER A 15 2.385 9.489 0.347 1.00 0.54 O ATOM 250 CB SER A 15 1.988 12.689 -0.434 1.00 0.66 C ATOM 251 OG SER A 15 3.249 12.373 -1.007 1.00 0.69 O ATOM 0 H SER A 15 2.160 13.231 2.068 1.00 0.50 H new ATOM 0 HA SER A 15 0.647 11.289 0.474 1.00 0.55 H new ATOM 0 HB2 SER A 15 1.220 12.649 -1.206 1.00 0.66 H new ATOM 0 HB3 SER A 15 2.008 13.711 -0.057 1.00 0.66 H new ATOM 0 HG SER A 15 3.448 13.005 -1.729 1.00 0.69 H new ATOM 257 N ASP A 16 3.774 10.887 1.449 1.00 0.49 N ATOM 258 CA ASP A 16 4.827 9.888 1.627 1.00 0.53 C ATOM 259 C ASP A 16 4.396 8.808 2.615 1.00 0.48 C ATOM 260 O ASP A 16 4.523 7.615 2.333 1.00 0.52 O ATOM 261 CB ASP A 16 6.121 10.550 2.107 1.00 0.59 C ATOM 262 CG ASP A 16 7.347 10.008 1.396 1.00 0.55 C ATOM 263 OD1 ASP A 16 7.864 8.954 1.822 1.00 1.14 O ATOM 264 OD2 ASP A 16 7.790 10.639 0.413 1.00 1.27 O ATOM 0 H ASP A 16 3.991 11.802 1.844 1.00 0.49 H new ATOM 0 HA ASP A 16 5.008 9.418 0.660 1.00 0.53 H new ATOM 0 HB2 ASP A 16 6.057 11.626 1.945 1.00 0.59 H new ATOM 0 HB3 ASP A 16 6.229 10.395 3.180 1.00 0.59 H new ATOM 269 N HIS A 17 3.877 9.234 3.770 1.00 0.44 N ATOM 270 CA HIS A 17 3.417 8.299 4.796 1.00 0.44 C ATOM 271 C HIS A 17 2.314 7.400 4.246 1.00 0.38 C ATOM 272 O HIS A 17 2.327 6.188 4.460 1.00 0.42 O ATOM 273 CB HIS A 17 2.901 9.052 6.022 1.00 0.48 C ATOM 274 CG HIS A 17 3.970 9.428 7.001 1.00 0.58 C ATOM 275 ND1 HIS A 17 3.694 9.922 8.258 1.00 0.67 N ATOM 276 CD2 HIS A 17 5.321 9.389 6.902 1.00 0.64 C ATOM 277 CE1 HIS A 17 4.826 10.175 8.887 1.00 0.77 C ATOM 278 NE2 HIS A 17 5.827 9.859 8.087 1.00 0.76 N ATOM 0 H HIS A 17 3.766 10.218 4.016 1.00 0.44 H new ATOM 0 HA HIS A 17 4.265 7.682 5.092 1.00 0.44 H new ATOM 0 HB2 HIS A 17 2.391 9.957 5.692 1.00 0.48 H new ATOM 0 HB3 HIS A 17 2.159 8.435 6.529 1.00 0.48 H new ATOM 0 HD2 HIS A 17 5.892 9.051 6.050 1.00 0.64 H new ATOM 0 HE1 HIS A 17 4.918 10.573 9.887 1.00 0.77 H new ATOM 0 HE2 HIS A 17 6.817 9.950 8.313 1.00 0.76 H new ATOM 287 N LEU A 18 1.365 8.004 3.526 1.00 0.35 N ATOM 288 CA LEU A 18 0.263 7.261 2.930 1.00 0.35 C ATOM 289 C LEU A 18 0.791 6.183 1.997 1.00 0.37 C ATOM 290 O LEU A 18 0.363 5.030 2.063 1.00 0.39 O ATOM 291 CB LEU A 18 -0.646 8.204 2.153 1.00 0.44 C ATOM 292 CG LEU A 18 -1.961 7.596 1.679 1.00 0.59 C ATOM 293 CD1 LEU A 18 -3.002 8.683 1.507 1.00 1.44 C ATOM 294 CD2 LEU A 18 -1.769 6.828 0.384 1.00 0.85 C ATOM 0 H LEU A 18 1.342 9.007 3.344 1.00 0.35 H new ATOM 0 HA LEU A 18 -0.306 6.790 3.732 1.00 0.35 H new ATOM 0 HB2 LEU A 18 -0.869 9.067 2.781 1.00 0.44 H new ATOM 0 HB3 LEU A 18 -0.101 8.574 1.284 1.00 0.44 H new ATOM 0 HG LEU A 18 -2.309 6.892 2.435 1.00 0.59 H new ATOM 0 HD11 LEU A 18 -3.938 8.240 1.168 1.00 1.44 H new ATOM 0 HD12 LEU A 18 -3.163 9.187 2.460 1.00 1.44 H new ATOM 0 HD13 LEU A 18 -2.655 9.406 0.769 1.00 1.44 H new ATOM 0 HD21 LEU A 18 -2.722 6.404 0.068 1.00 0.85 H new ATOM 0 HD22 LEU A 18 -1.398 7.503 -0.387 1.00 0.85 H new ATOM 0 HD23 LEU A 18 -1.049 6.025 0.541 1.00 0.85 H new ATOM 306 N THR A 19 1.727 6.566 1.129 1.00 0.42 N ATOM 307 CA THR A 19 2.316 5.629 0.187 1.00 0.50 C ATOM 308 C THR A 19 3.017 4.493 0.930 1.00 0.55 C ATOM 309 O THR A 19 3.027 3.354 0.461 1.00 0.62 O ATOM 310 CB THR A 19 3.297 6.345 -0.748 1.00 0.59 C ATOM 311 OG1 THR A 19 2.643 7.377 -1.464 1.00 0.59 O ATOM 312 CG2 THR A 19 3.942 5.426 -1.764 1.00 0.73 C ATOM 0 H THR A 19 2.090 7.517 1.063 1.00 0.42 H new ATOM 0 HA THR A 19 1.515 5.204 -0.418 1.00 0.50 H new ATOM 0 HB THR A 19 4.075 6.742 -0.096 1.00 0.59 H new ATOM 0 HG1 THR A 19 2.520 8.154 -0.879 1.00 0.59 H new ATOM 0 HG21 THR A 19 4.624 5.999 -2.392 1.00 0.73 H new ATOM 0 HG22 THR A 19 4.497 4.644 -1.246 1.00 0.73 H new ATOM 0 HG23 THR A 19 3.170 4.973 -2.386 1.00 0.73 H new ATOM 320 N LEU A 20 3.581 4.805 2.106 1.00 0.54 N ATOM 321 CA LEU A 20 4.255 3.798 2.922 1.00 0.63 C ATOM 322 C LEU A 20 3.279 2.680 3.284 1.00 0.62 C ATOM 323 O LEU A 20 3.651 1.508 3.333 1.00 0.71 O ATOM 324 CB LEU A 20 4.830 4.436 4.192 1.00 0.64 C ATOM 325 CG LEU A 20 5.838 3.573 4.955 1.00 0.72 C ATOM 326 CD1 LEU A 20 7.175 3.547 4.231 1.00 0.84 C ATOM 327 CD2 LEU A 20 6.010 4.087 6.378 1.00 0.87 C ATOM 0 H LEU A 20 3.581 5.743 2.507 1.00 0.54 H new ATOM 0 HA LEU A 20 5.078 3.374 2.347 1.00 0.63 H new ATOM 0 HB2 LEU A 20 5.312 5.376 3.921 1.00 0.64 H new ATOM 0 HB3 LEU A 20 4.006 4.681 4.861 1.00 0.64 H new ATOM 0 HG LEU A 20 5.454 2.554 5.001 1.00 0.72 H new ATOM 0 HD11 LEU A 20 7.879 2.929 4.788 1.00 0.84 H new ATOM 0 HD12 LEU A 20 7.040 3.132 3.232 1.00 0.84 H new ATOM 0 HD13 LEU A 20 7.566 4.561 4.153 1.00 0.84 H new ATOM 0 HD21 LEU A 20 6.730 3.462 6.906 1.00 0.87 H new ATOM 0 HD22 LEU A 20 6.372 5.115 6.352 1.00 0.87 H new ATOM 0 HD23 LEU A 20 5.051 4.053 6.896 1.00 0.87 H new ATOM 339 N HIS A 21 2.020 3.060 3.518 1.00 0.53 N ATOM 340 CA HIS A 21 0.966 2.117 3.852 1.00 0.53 C ATOM 341 C HIS A 21 0.704 1.162 2.699 1.00 0.54 C ATOM 342 O HIS A 21 0.660 -0.049 2.885 1.00 0.60 O ATOM 343 CB HIS A 21 -0.329 2.886 4.198 1.00 0.47 C ATOM 344 CG HIS A 21 -1.466 2.706 3.222 1.00 0.45 C ATOM 345 ND1 HIS A 21 -2.177 3.746 2.670 1.00 1.02 N ATOM 346 CD2 HIS A 21 -2.021 1.574 2.715 1.00 0.69 C ATOM 347 CE1 HIS A 21 -3.122 3.220 1.879 1.00 0.88 C ATOM 348 NE2 HIS A 21 -3.066 1.909 1.872 1.00 0.47 N ATOM 0 H HIS A 21 1.710 4.031 3.480 1.00 0.53 H new ATOM 0 HA HIS A 21 1.287 1.533 4.714 1.00 0.53 H new ATOM 0 HB2 HIS A 21 -0.666 2.571 5.185 1.00 0.47 H new ATOM 0 HB3 HIS A 21 -0.094 3.948 4.265 1.00 0.47 H new ATOM 0 HD1 HIS A 21 -2.014 4.740 2.833 1.00 1.02 H new ATOM 0 HD2 HIS A 21 -1.697 0.568 2.936 1.00 0.69 H new ATOM 0 HE1 HIS A 21 -3.839 3.801 1.318 1.00 0.88 H new ATOM 356 N ILE A 22 0.491 1.738 1.524 1.00 0.51 N ATOM 357 CA ILE A 22 0.168 0.972 0.322 1.00 0.54 C ATOM 358 C ILE A 22 1.188 -0.132 0.028 1.00 0.63 C ATOM 359 O ILE A 22 0.895 -1.052 -0.737 1.00 0.70 O ATOM 360 CB ILE A 22 -0.015 1.892 -0.907 1.00 0.51 C ATOM 361 CG1 ILE A 22 -0.876 3.105 -0.537 1.00 0.56 C ATOM 362 CG2 ILE A 22 -0.679 1.136 -2.049 1.00 0.62 C ATOM 363 CD1 ILE A 22 -0.499 4.362 -1.271 1.00 0.51 C ATOM 0 H ILE A 22 0.536 2.746 1.374 1.00 0.51 H new ATOM 0 HA ILE A 22 -0.783 0.479 0.525 1.00 0.54 H new ATOM 0 HB ILE A 22 0.971 2.229 -1.228 1.00 0.51 H new ATOM 0 HG12 ILE A 22 -1.921 2.874 -0.744 1.00 0.56 H new ATOM 0 HG13 ILE A 22 -0.795 3.283 0.535 1.00 0.56 H new ATOM 0 HG21 ILE A 22 -0.799 1.801 -2.904 1.00 0.62 H new ATOM 0 HG22 ILE A 22 -0.057 0.287 -2.334 1.00 0.62 H new ATOM 0 HG23 ILE A 22 -1.657 0.778 -1.728 1.00 0.62 H new ATOM 0 HD11 ILE A 22 -1.152 5.176 -0.957 1.00 0.51 H new ATOM 0 HD12 ILE A 22 0.536 4.619 -1.045 1.00 0.51 H new ATOM 0 HD13 ILE A 22 -0.608 4.203 -2.344 1.00 0.51 H new ATOM 375 N LEU A 23 2.366 -0.068 0.660 1.00 0.65 N ATOM 376 CA LEU A 23 3.381 -1.102 0.473 1.00 0.75 C ATOM 377 C LEU A 23 2.779 -2.486 0.728 1.00 0.79 C ATOM 378 O LEU A 23 3.162 -3.462 0.081 1.00 0.86 O ATOM 379 CB LEU A 23 4.579 -0.865 1.399 1.00 0.84 C ATOM 380 CG LEU A 23 5.765 -0.145 0.753 1.00 0.96 C ATOM 381 CD1 LEU A 23 5.364 1.252 0.301 1.00 0.85 C ATOM 382 CD2 LEU A 23 6.937 -0.077 1.722 1.00 1.27 C ATOM 0 H LEU A 23 2.635 0.681 1.298 1.00 0.65 H new ATOM 0 HA LEU A 23 3.732 -1.054 -0.558 1.00 0.75 H new ATOM 0 HB2 LEU A 23 4.245 -0.284 2.258 1.00 0.84 H new ATOM 0 HB3 LEU A 23 4.921 -1.828 1.779 1.00 0.84 H new ATOM 0 HG LEU A 23 6.074 -0.712 -0.125 1.00 0.96 H new ATOM 0 HD11 LEU A 23 6.221 1.747 -0.155 1.00 0.85 H new ATOM 0 HD12 LEU A 23 4.556 1.181 -0.427 1.00 0.85 H new ATOM 0 HD13 LEU A 23 5.027 1.830 1.161 1.00 0.85 H new ATOM 0 HD21 LEU A 23 7.772 0.438 1.247 1.00 1.27 H new ATOM 0 HD22 LEU A 23 6.637 0.467 2.618 1.00 1.27 H new ATOM 0 HD23 LEU A 23 7.242 -1.087 1.996 1.00 1.27 H new ATOM 394 N LEU A 24 1.815 -2.562 1.664 1.00 0.77 N ATOM 395 CA LEU A 24 1.148 -3.833 1.977 1.00 0.85 C ATOM 396 C LEU A 24 0.505 -4.437 0.726 1.00 0.79 C ATOM 397 O LEU A 24 0.570 -5.647 0.511 1.00 0.83 O ATOM 398 CB LEU A 24 0.082 -3.658 3.071 1.00 0.91 C ATOM 399 CG LEU A 24 -0.821 -2.425 2.942 1.00 1.22 C ATOM 400 CD1 LEU A 24 -2.178 -2.792 2.363 1.00 1.74 C ATOM 401 CD2 LEU A 24 -0.986 -1.754 4.297 1.00 1.80 C ATOM 0 H LEU A 24 1.485 -1.766 2.210 1.00 0.77 H new ATOM 0 HA LEU A 24 1.915 -4.513 2.348 1.00 0.85 H new ATOM 0 HB2 LEU A 24 -0.550 -4.546 3.080 1.00 0.91 H new ATOM 0 HB3 LEU A 24 0.585 -3.615 4.037 1.00 0.91 H new ATOM 0 HG LEU A 24 -0.344 -1.726 2.255 1.00 1.22 H new ATOM 0 HD11 LEU A 24 -2.794 -1.896 2.284 1.00 1.74 H new ATOM 0 HD12 LEU A 24 -2.045 -3.229 1.373 1.00 1.74 H new ATOM 0 HD13 LEU A 24 -2.669 -3.514 3.016 1.00 1.74 H new ATOM 0 HD21 LEU A 24 -1.629 -0.880 4.194 1.00 1.80 H new ATOM 0 HD22 LEU A 24 -1.437 -2.456 4.998 1.00 1.80 H new ATOM 0 HD23 LEU A 24 -0.010 -1.445 4.671 1.00 1.80 H new