USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=6 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 153:sc= -3.67! USER MOD Set 1.2: A 8 CYS SG : rot -56:sc= -3.65! USER MOD Set 1.3: A 21 HIS : no HE2:sc= -9.48! C(o=-17!,f=-20!) USER MOD Single : A 10 LYS NZ :NH3+ 167:sc= -0.0112 (180deg=-0.157) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= -0.0226 USER MOD Single : A 17 HIS : no HD1:sc= -0.0908 X(o=-0.091,f=-0.13) USER MOD Single : A 19 THR OG1 : rot 71:sc= 0.899 USER MOD ----------------------------------------------------------------- ATOM 64 N ALA A 4 -6.483 9.267 -0.630 1.00 0.50 N ATOM 65 CA ALA A 4 -7.202 7.995 -0.679 1.00 0.42 C ATOM 66 C ALA A 4 -6.423 6.949 -1.475 1.00 0.41 C ATOM 67 O ALA A 4 -5.753 7.277 -2.459 1.00 0.55 O ATOM 68 CB ALA A 4 -8.588 8.194 -1.278 1.00 0.49 C ATOM 0 HA ALA A 4 -7.308 7.629 0.342 1.00 0.42 H new ATOM 0 HB1 ALA A 4 -9.112 7.239 -1.308 1.00 0.49 H new ATOM 0 HB2 ALA A 4 -9.152 8.898 -0.665 1.00 0.49 H new ATOM 0 HB3 ALA A 4 -8.494 8.588 -2.290 1.00 0.49 H new ATOM 74 N CYS A 5 -6.516 5.691 -1.044 1.00 0.36 N ATOM 75 CA CYS A 5 -5.822 4.592 -1.715 1.00 0.37 C ATOM 76 C CYS A 5 -6.640 4.058 -2.889 1.00 0.45 C ATOM 77 O CYS A 5 -7.859 3.913 -2.792 1.00 0.50 O ATOM 78 CB CYS A 5 -5.541 3.458 -0.725 1.00 0.38 C ATOM 79 SG CYS A 5 -4.319 2.257 -1.300 1.00 0.40 S ATOM 0 H CYS A 5 -7.065 5.408 -0.233 1.00 0.36 H new ATOM 0 HA CYS A 5 -4.878 4.979 -2.099 1.00 0.37 H new ATOM 0 HB2 CYS A 5 -5.196 3.889 0.215 1.00 0.38 H new ATOM 0 HB3 CYS A 5 -6.474 2.936 -0.513 1.00 0.38 H new ATOM 0 HG CYS A 5 -3.733 1.710 -0.276 1.00 0.40 H new ATOM 85 N PRO A 6 -5.977 3.749 -4.022 1.00 0.49 N ATOM 86 CA PRO A 6 -6.653 3.218 -5.212 1.00 0.59 C ATOM 87 C PRO A 6 -7.138 1.777 -5.022 1.00 0.60 C ATOM 88 O PRO A 6 -8.010 1.311 -5.758 1.00 0.67 O ATOM 89 CB PRO A 6 -5.569 3.280 -6.291 1.00 0.63 C ATOM 90 CG PRO A 6 -4.284 3.197 -5.544 1.00 0.56 C ATOM 91 CD PRO A 6 -4.520 3.886 -4.228 1.00 0.48 C ATOM 0 HA PRO A 6 -7.552 3.786 -5.454 1.00 0.59 H new ATOM 0 HB2 PRO A 6 -5.669 2.458 -6.999 1.00 0.63 H new ATOM 0 HB3 PRO A 6 -5.634 4.205 -6.865 1.00 0.63 H new ATOM 0 HG2 PRO A 6 -3.988 2.159 -5.393 1.00 0.56 H new ATOM 0 HG3 PRO A 6 -3.479 3.680 -6.098 1.00 0.56 H new ATOM 0 HD2 PRO A 6 -3.955 3.417 -3.423 1.00 0.48 H new ATOM 0 HD3 PRO A 6 -4.216 4.932 -4.263 1.00 0.48 H new ATOM 99 N GLU A 7 -6.565 1.073 -4.040 1.00 0.56 N ATOM 100 CA GLU A 7 -6.933 -0.307 -3.762 1.00 0.62 C ATOM 101 C GLU A 7 -7.881 -0.405 -2.564 1.00 0.64 C ATOM 102 O GLU A 7 -8.893 -1.105 -2.625 1.00 0.74 O ATOM 103 CB GLU A 7 -5.672 -1.129 -3.494 1.00 0.64 C ATOM 104 CG GLU A 7 -5.007 -1.660 -4.755 1.00 1.05 C ATOM 105 CD GLU A 7 -4.224 -0.590 -5.492 1.00 1.65 C ATOM 106 OE1 GLU A 7 -3.092 -0.279 -5.063 1.00 2.44 O ATOM 107 OE2 GLU A 7 -4.743 -0.062 -6.499 1.00 1.92 O ATOM 0 H GLU A 7 -5.841 1.445 -3.425 1.00 0.56 H new ATOM 0 HA GLU A 7 -7.454 -0.701 -4.634 1.00 0.62 H new ATOM 0 HB2 GLU A 7 -4.957 -0.513 -2.949 1.00 0.64 H new ATOM 0 HB3 GLU A 7 -5.927 -1.969 -2.848 1.00 0.64 H new ATOM 0 HG2 GLU A 7 -4.338 -2.479 -4.492 1.00 1.05 H new ATOM 0 HG3 GLU A 7 -5.768 -2.071 -5.418 1.00 1.05 H new ATOM 114 N CYS A 8 -7.541 0.291 -1.476 1.00 0.56 N ATOM 115 CA CYS A 8 -8.357 0.271 -0.261 1.00 0.60 C ATOM 116 C CYS A 8 -8.931 1.651 0.057 1.00 0.55 C ATOM 117 O CYS A 8 -8.562 2.649 -0.562 1.00 0.52 O ATOM 118 CB CYS A 8 -7.522 -0.226 0.920 1.00 0.62 C ATOM 119 SG CYS A 8 -6.253 0.938 1.464 1.00 0.51 S ATOM 0 H CYS A 8 -6.707 0.875 -1.412 1.00 0.56 H new ATOM 0 HA CYS A 8 -9.192 -0.408 -0.433 1.00 0.60 H new ATOM 0 HB2 CYS A 8 -8.187 -0.440 1.757 1.00 0.62 H new ATOM 0 HB3 CYS A 8 -7.044 -1.166 0.644 1.00 0.62 H new ATOM 0 HG CYS A 8 -5.486 1.244 0.460 1.00 0.51 H new ATOM 125 N PRO A 9 -9.855 1.718 1.032 1.00 0.60 N ATOM 126 CA PRO A 9 -10.497 2.964 1.442 1.00 0.60 C ATOM 127 C PRO A 9 -9.757 3.683 2.578 1.00 0.53 C ATOM 128 O PRO A 9 -10.388 4.229 3.486 1.00 0.61 O ATOM 129 CB PRO A 9 -11.865 2.470 1.913 1.00 0.71 C ATOM 130 CG PRO A 9 -11.609 1.107 2.477 1.00 0.74 C ATOM 131 CD PRO A 9 -10.363 0.572 1.805 1.00 0.69 C ATOM 0 HA PRO A 9 -10.525 3.703 0.641 1.00 0.60 H new ATOM 0 HB2 PRO A 9 -12.288 3.136 2.665 1.00 0.71 H new ATOM 0 HB3 PRO A 9 -12.576 2.429 1.088 1.00 0.71 H new ATOM 0 HG2 PRO A 9 -11.472 1.157 3.557 1.00 0.74 H new ATOM 0 HG3 PRO A 9 -12.458 0.449 2.293 1.00 0.74 H new ATOM 0 HD2 PRO A 9 -9.632 0.228 2.536 1.00 0.69 H new ATOM 0 HD3 PRO A 9 -10.591 -0.276 1.159 1.00 0.69 H new ATOM 139 N LYS A 10 -8.419 3.694 2.525 1.00 0.45 N ATOM 140 CA LYS A 10 -7.624 4.360 3.555 1.00 0.40 C ATOM 141 C LYS A 10 -7.464 5.847 3.242 1.00 0.36 C ATOM 142 O LYS A 10 -7.612 6.275 2.095 1.00 0.45 O ATOM 143 CB LYS A 10 -6.244 3.702 3.706 1.00 0.42 C ATOM 144 CG LYS A 10 -6.299 2.260 4.184 1.00 0.59 C ATOM 145 CD LYS A 10 -6.262 2.172 5.702 1.00 0.95 C ATOM 146 CE LYS A 10 -7.649 2.330 6.307 1.00 1.27 C ATOM 147 NZ LYS A 10 -7.780 3.598 7.079 1.00 2.02 N ATOM 0 H LYS A 10 -7.872 3.253 1.786 1.00 0.45 H new ATOM 0 HA LYS A 10 -8.158 4.256 4.499 1.00 0.40 H new ATOM 0 HB2 LYS A 10 -5.729 3.737 2.746 1.00 0.42 H new ATOM 0 HB3 LYS A 10 -5.649 4.285 4.409 1.00 0.42 H new ATOM 0 HG2 LYS A 10 -7.209 1.788 3.814 1.00 0.59 H new ATOM 0 HG3 LYS A 10 -5.459 1.705 3.766 1.00 0.59 H new ATOM 0 HD2 LYS A 10 -5.841 1.212 6.001 1.00 0.95 H new ATOM 0 HD3 LYS A 10 -5.603 2.945 6.096 1.00 0.95 H new ATOM 0 HE2 LYS A 10 -8.395 2.310 5.513 1.00 1.27 H new ATOM 0 HE3 LYS A 10 -7.858 1.484 6.962 1.00 1.27 H new ATOM 0 HZ1 LYS A 10 -8.783 3.776 7.286 1.00 2.02 H new ATOM 0 HZ2 LYS A 10 -7.251 3.518 7.971 1.00 2.02 H new ATOM 0 HZ3 LYS A 10 -7.397 4.386 6.519 1.00 2.02 H new ATOM 161 N ARG A 11 -7.161 6.626 4.275 1.00 0.35 N ATOM 162 CA ARG A 11 -6.976 8.073 4.139 1.00 0.36 C ATOM 163 C ARG A 11 -5.863 8.554 5.065 1.00 0.40 C ATOM 164 O ARG A 11 -5.789 8.139 6.224 1.00 0.48 O ATOM 165 CB ARG A 11 -8.279 8.831 4.441 1.00 0.44 C ATOM 166 CG ARG A 11 -9.328 8.016 5.191 1.00 0.53 C ATOM 167 CD ARG A 11 -8.998 7.901 6.672 1.00 1.11 C ATOM 168 NE ARG A 11 -9.663 6.756 7.294 1.00 1.71 N ATOM 169 CZ ARG A 11 -10.928 6.764 7.726 1.00 2.28 C ATOM 170 NH1 ARG A 11 -11.677 7.858 7.611 1.00 2.70 N ATOM 171 NH2 ARG A 11 -11.445 5.670 8.277 1.00 2.89 N ATOM 0 H ARG A 11 -7.037 6.279 5.226 1.00 0.35 H new ATOM 0 HA ARG A 11 -6.695 8.280 3.106 1.00 0.36 H new ATOM 0 HB2 ARG A 11 -8.040 9.719 5.027 1.00 0.44 H new ATOM 0 HB3 ARG A 11 -8.710 9.176 3.501 1.00 0.44 H new ATOM 0 HG2 ARG A 11 -10.306 8.483 5.071 1.00 0.53 H new ATOM 0 HG3 ARG A 11 -9.395 7.019 4.755 1.00 0.53 H new ATOM 0 HD2 ARG A 11 -7.919 7.806 6.797 1.00 1.11 H new ATOM 0 HD3 ARG A 11 -9.298 8.816 7.183 1.00 1.11 H new ATOM 0 HE ARG A 11 -9.127 5.896 7.405 1.00 1.71 H new ATOM 0 HH11 ARG A 11 -11.287 8.701 7.190 1.00 2.70 H new ATOM 0 HH12 ARG A 11 -12.641 7.853 7.944 1.00 2.70 H new ATOM 0 HH21 ARG A 11 -10.877 4.828 8.369 1.00 2.89 H new ATOM 0 HH22 ARG A 11 -12.410 5.673 8.608 1.00 2.89 H new ATOM 185 N PHE A 12 -4.975 9.404 4.542 1.00 0.44 N ATOM 186 CA PHE A 12 -3.846 9.903 5.327 1.00 0.53 C ATOM 187 C PHE A 12 -3.641 11.404 5.139 1.00 0.62 C ATOM 188 O PHE A 12 -4.068 11.981 4.136 1.00 0.66 O ATOM 189 CB PHE A 12 -2.570 9.154 4.939 1.00 0.56 C ATOM 190 CG PHE A 12 -2.705 7.653 4.961 1.00 0.51 C ATOM 191 CD1 PHE A 12 -3.614 7.017 4.133 1.00 1.24 C ATOM 192 CD2 PHE A 12 -1.917 6.878 5.799 1.00 1.29 C ATOM 193 CE1 PHE A 12 -3.739 5.650 4.134 1.00 1.25 C ATOM 194 CE2 PHE A 12 -2.041 5.499 5.805 1.00 1.27 C ATOM 195 CZ PHE A 12 -2.956 4.887 4.968 1.00 0.47 C ATOM 0 H PHE A 12 -5.016 9.758 3.586 1.00 0.44 H new ATOM 0 HA PHE A 12 -4.072 9.727 6.379 1.00 0.53 H new ATOM 0 HB2 PHE A 12 -2.269 9.466 3.939 1.00 0.56 H new ATOM 0 HB3 PHE A 12 -1.770 9.446 5.619 1.00 0.56 H new ATOM 0 HD1 PHE A 12 -4.235 7.606 3.475 1.00 1.24 H new ATOM 0 HD2 PHE A 12 -1.201 7.354 6.452 1.00 1.29 H new ATOM 0 HE1 PHE A 12 -4.453 5.173 3.479 1.00 1.25 H new ATOM 0 HE2 PHE A 12 -1.425 4.903 6.462 1.00 1.27 H new ATOM 0 HZ PHE A 12 -3.055 3.812 4.969 1.00 0.47 H new ATOM 205 N MET A 13 -2.972 12.025 6.112 1.00 0.69 N ATOM 206 CA MET A 13 -2.688 13.458 6.067 1.00 0.79 C ATOM 207 C MET A 13 -1.529 13.752 5.114 1.00 0.70 C ATOM 208 O MET A 13 -1.529 14.770 4.420 1.00 0.76 O ATOM 209 CB MET A 13 -2.350 13.984 7.466 1.00 0.91 C ATOM 210 CG MET A 13 -3.462 13.783 8.485 1.00 1.48 C ATOM 211 SD MET A 13 -4.348 15.309 8.856 1.00 1.96 S ATOM 212 CE MET A 13 -5.280 14.814 10.303 1.00 3.12 C ATOM 0 H MET A 13 -2.616 11.554 6.944 1.00 0.69 H new ATOM 0 HA MET A 13 -3.581 13.965 5.702 1.00 0.79 H new ATOM 0 HB2 MET A 13 -1.449 13.486 7.823 1.00 0.91 H new ATOM 0 HB3 MET A 13 -2.120 15.047 7.398 1.00 0.91 H new ATOM 0 HG2 MET A 13 -4.166 13.041 8.107 1.00 1.48 H new ATOM 0 HG3 MET A 13 -3.038 13.381 9.405 1.00 1.48 H new ATOM 0 HE1 MET A 13 -5.881 15.653 10.653 1.00 3.12 H new ATOM 0 HE2 MET A 13 -5.934 13.981 10.047 1.00 3.12 H new ATOM 0 HE3 MET A 13 -4.592 14.506 11.091 1.00 3.12 H new ATOM 222 N ARG A 14 -0.544 12.851 5.087 1.00 0.58 N ATOM 223 CA ARG A 14 0.622 13.006 4.221 1.00 0.52 C ATOM 224 C ARG A 14 0.482 12.161 2.960 1.00 0.48 C ATOM 225 O ARG A 14 -0.251 11.170 2.939 1.00 0.48 O ATOM 226 CB ARG A 14 1.898 12.604 4.968 1.00 0.51 C ATOM 227 CG ARG A 14 2.324 13.599 6.037 1.00 0.65 C ATOM 228 CD ARG A 14 1.952 13.118 7.433 1.00 1.57 C ATOM 229 NE ARG A 14 3.114 13.044 8.320 1.00 2.36 N ATOM 230 CZ ARG A 14 3.040 12.790 9.630 1.00 3.31 C ATOM 231 NH1 ARG A 14 1.862 12.581 10.215 1.00 3.59 N ATOM 232 NH2 ARG A 14 4.151 12.739 10.359 1.00 4.38 N ATOM 0 H ARG A 14 -0.533 12.005 5.657 1.00 0.58 H new ATOM 0 HA ARG A 14 0.687 14.055 3.933 1.00 0.52 H new ATOM 0 HB2 ARG A 14 1.744 11.630 5.432 1.00 0.51 H new ATOM 0 HB3 ARG A 14 2.708 12.490 4.248 1.00 0.51 H new ATOM 0 HG2 ARG A 14 3.401 13.755 5.981 1.00 0.65 H new ATOM 0 HG3 ARG A 14 1.852 14.563 5.846 1.00 0.65 H new ATOM 0 HD2 ARG A 14 1.211 13.793 7.863 1.00 1.57 H new ATOM 0 HD3 ARG A 14 1.486 12.135 7.365 1.00 1.57 H new ATOM 0 HE ARG A 14 4.037 13.196 7.913 1.00 2.36 H new ATOM 0 HH11 ARG A 14 1.005 12.614 9.663 1.00 3.59 H new ATOM 0 HH12 ARG A 14 1.817 12.388 11.216 1.00 3.59 H new ATOM 0 HH21 ARG A 14 5.058 12.894 9.918 1.00 4.38 H new ATOM 0 HH22 ARG A 14 4.096 12.545 11.359 1.00 4.38 H new ATOM 246 N SER A 15 1.206 12.553 1.915 1.00 0.50 N ATOM 247 CA SER A 15 1.188 11.833 0.645 1.00 0.55 C ATOM 248 C SER A 15 2.264 10.748 0.636 1.00 0.51 C ATOM 249 O SER A 15 2.008 9.612 0.234 1.00 0.54 O ATOM 250 CB SER A 15 1.377 12.802 -0.523 1.00 0.66 C ATOM 251 OG SER A 15 2.598 12.581 -1.212 1.00 0.69 O ATOM 0 H SER A 15 1.816 13.370 1.923 1.00 0.50 H new ATOM 0 HA SER A 15 0.217 11.351 0.529 1.00 0.55 H new ATOM 0 HB2 SER A 15 0.545 12.696 -1.219 1.00 0.66 H new ATOM 0 HB3 SER A 15 1.352 13.826 -0.151 1.00 0.66 H new ATOM 0 HG SER A 15 2.677 13.220 -1.951 1.00 0.69 H new ATOM 257 N ASP A 16 3.463 11.111 1.097 1.00 0.49 N ATOM 258 CA ASP A 16 4.586 10.173 1.161 1.00 0.53 C ATOM 259 C ASP A 16 4.300 9.054 2.160 1.00 0.48 C ATOM 260 O ASP A 16 4.474 7.874 1.847 1.00 0.52 O ATOM 261 CB ASP A 16 5.891 10.891 1.549 1.00 0.59 C ATOM 262 CG ASP A 16 5.676 12.073 2.481 1.00 0.55 C ATOM 263 OD1 ASP A 16 5.628 11.862 3.711 1.00 1.27 O ATOM 264 OD2 ASP A 16 5.551 13.210 1.979 1.00 1.14 O ATOM 0 H ASP A 16 3.681 12.049 1.432 1.00 0.49 H new ATOM 0 HA ASP A 16 4.708 9.742 0.167 1.00 0.53 H new ATOM 0 HB2 ASP A 16 6.561 10.177 2.028 1.00 0.59 H new ATOM 0 HB3 ASP A 16 6.389 11.238 0.644 1.00 0.59 H new ATOM 269 N HIS A 17 3.855 9.435 3.357 1.00 0.44 N ATOM 270 CA HIS A 17 3.536 8.469 4.405 1.00 0.44 C ATOM 271 C HIS A 17 2.407 7.542 3.965 1.00 0.38 C ATOM 272 O HIS A 17 2.459 6.336 4.208 1.00 0.42 O ATOM 273 CB HIS A 17 3.147 9.191 5.694 1.00 0.48 C ATOM 274 CG HIS A 17 4.312 9.750 6.446 1.00 0.58 C ATOM 275 ND1 HIS A 17 4.229 10.158 7.758 1.00 0.67 N ATOM 276 CD2 HIS A 17 5.591 9.981 6.062 1.00 0.64 C ATOM 277 CE1 HIS A 17 5.403 10.616 8.150 1.00 0.77 C ATOM 278 NE2 HIS A 17 6.247 10.519 7.141 1.00 0.76 N ATOM 0 H HIS A 17 3.707 10.408 3.624 1.00 0.44 H new ATOM 0 HA HIS A 17 4.425 7.866 4.591 1.00 0.44 H new ATOM 0 HB2 HIS A 17 2.459 10.001 5.452 1.00 0.48 H new ATOM 0 HB3 HIS A 17 2.608 8.498 6.340 1.00 0.48 H new ATOM 0 HD2 HIS A 17 6.015 9.780 5.089 1.00 0.64 H new ATOM 0 HE1 HIS A 17 5.634 11.004 9.131 1.00 0.77 H new ATOM 0 HE2 HIS A 17 7.228 10.798 7.160 1.00 0.76 H new ATOM 287 N LEU A 18 1.397 8.108 3.303 1.00 0.35 N ATOM 288 CA LEU A 18 0.273 7.324 2.813 1.00 0.35 C ATOM 289 C LEU A 18 0.752 6.253 1.847 1.00 0.37 C ATOM 290 O LEU A 18 0.327 5.099 1.928 1.00 0.39 O ATOM 291 CB LEU A 18 -0.731 8.231 2.114 1.00 0.44 C ATOM 292 CG LEU A 18 -2.015 7.552 1.652 1.00 0.59 C ATOM 293 CD1 LEU A 18 -3.123 8.574 1.549 1.00 1.44 C ATOM 294 CD2 LEU A 18 -1.815 6.854 0.321 1.00 0.85 C ATOM 0 H LEU A 18 1.338 9.105 3.096 1.00 0.35 H new ATOM 0 HA LEU A 18 -0.208 6.842 3.664 1.00 0.35 H new ATOM 0 HB2 LEU A 18 -0.993 9.044 2.791 1.00 0.44 H new ATOM 0 HB3 LEU A 18 -0.246 8.681 1.248 1.00 0.44 H new ATOM 0 HG LEU A 18 -2.290 6.796 2.387 1.00 0.59 H new ATOM 0 HD11 LEU A 18 -4.039 8.085 1.218 1.00 1.44 H new ATOM 0 HD12 LEU A 18 -3.287 9.032 2.524 1.00 1.44 H new ATOM 0 HD13 LEU A 18 -2.843 9.343 0.830 1.00 1.44 H new ATOM 0 HD21 LEU A 18 -2.747 6.378 0.016 1.00 0.85 H new ATOM 0 HD22 LEU A 18 -1.517 7.584 -0.431 1.00 0.85 H new ATOM 0 HD23 LEU A 18 -1.037 6.097 0.420 1.00 0.85 H new ATOM 306 N THR A 19 1.643 6.641 0.934 1.00 0.42 N ATOM 307 CA THR A 19 2.180 5.708 -0.042 1.00 0.50 C ATOM 308 C THR A 19 2.917 4.566 0.657 1.00 0.55 C ATOM 309 O THR A 19 2.889 3.426 0.189 1.00 0.62 O ATOM 310 CB THR A 19 3.112 6.423 -1.027 1.00 0.59 C ATOM 311 OG1 THR A 19 2.449 7.512 -1.645 1.00 0.59 O ATOM 312 CG2 THR A 19 3.633 5.520 -2.126 1.00 0.73 C ATOM 0 H THR A 19 2.003 7.592 0.854 1.00 0.42 H new ATOM 0 HA THR A 19 1.346 5.290 -0.605 1.00 0.50 H new ATOM 0 HB THR A 19 3.957 6.762 -0.428 1.00 0.59 H new ATOM 0 HG1 THR A 19 2.318 8.229 -0.990 1.00 0.59 H new ATOM 0 HG21 THR A 19 4.286 6.090 -2.787 1.00 0.73 H new ATOM 0 HG22 THR A 19 4.194 4.696 -1.685 1.00 0.73 H new ATOM 0 HG23 THR A 19 2.795 5.123 -2.699 1.00 0.73 H new ATOM 320 N LEU A 20 3.554 4.873 1.796 1.00 0.54 N ATOM 321 CA LEU A 20 4.269 3.861 2.571 1.00 0.63 C ATOM 322 C LEU A 20 3.313 2.726 2.932 1.00 0.62 C ATOM 323 O LEU A 20 3.666 1.550 2.849 1.00 0.71 O ATOM 324 CB LEU A 20 4.864 4.485 3.840 1.00 0.64 C ATOM 325 CG LEU A 20 5.727 3.555 4.703 1.00 0.72 C ATOM 326 CD1 LEU A 20 4.857 2.599 5.508 1.00 0.84 C ATOM 327 CD2 LEU A 20 6.720 2.784 3.844 1.00 0.87 C ATOM 0 H LEU A 20 3.586 5.811 2.196 1.00 0.54 H new ATOM 0 HA LEU A 20 5.087 3.461 1.972 1.00 0.63 H new ATOM 0 HB2 LEU A 20 5.469 5.344 3.550 1.00 0.64 H new ATOM 0 HB3 LEU A 20 4.046 4.863 4.453 1.00 0.64 H new ATOM 0 HG LEU A 20 6.290 4.173 5.402 1.00 0.72 H new ATOM 0 HD11 LEU A 20 5.492 1.950 6.112 1.00 0.84 H new ATOM 0 HD12 LEU A 20 4.197 3.170 6.161 1.00 0.84 H new ATOM 0 HD13 LEU A 20 4.259 1.992 4.829 1.00 0.84 H new ATOM 0 HD21 LEU A 20 7.320 2.132 4.478 1.00 0.87 H new ATOM 0 HD22 LEU A 20 6.179 2.182 3.114 1.00 0.87 H new ATOM 0 HD23 LEU A 20 7.373 3.485 3.324 1.00 0.87 H new ATOM 339 N HIS A 21 2.092 3.100 3.315 1.00 0.53 N ATOM 340 CA HIS A 21 1.053 2.143 3.673 1.00 0.53 C ATOM 341 C HIS A 21 0.781 1.169 2.535 1.00 0.54 C ATOM 342 O HIS A 21 0.677 -0.031 2.747 1.00 0.60 O ATOM 343 CB HIS A 21 -0.248 2.898 4.024 1.00 0.47 C ATOM 344 CG HIS A 21 -1.402 2.662 3.081 1.00 0.45 C ATOM 345 ND1 HIS A 21 -2.155 3.669 2.525 1.00 1.02 N ATOM 346 CD2 HIS A 21 -1.942 1.503 2.617 1.00 0.69 C ATOM 347 CE1 HIS A 21 -3.108 3.103 1.776 1.00 0.88 C ATOM 348 NE2 HIS A 21 -3.020 1.791 1.797 1.00 0.47 N ATOM 0 H HIS A 21 1.799 4.074 3.385 1.00 0.53 H new ATOM 0 HA HIS A 21 1.400 1.574 4.535 1.00 0.53 H new ATOM 0 HB2 HIS A 21 -0.556 2.610 5.029 1.00 0.47 H new ATOM 0 HB3 HIS A 21 -0.033 3.966 4.050 1.00 0.47 H new ATOM 0 HD1 HIS A 21 -2.012 4.670 2.660 1.00 1.02 H new ATOM 0 HD2 HIS A 21 -1.585 0.511 2.852 1.00 0.69 H new ATOM 0 HE1 HIS A 21 -3.855 3.654 1.224 1.00 0.88 H new ATOM 356 N ILE A 22 0.618 1.714 1.342 1.00 0.51 N ATOM 357 CA ILE A 22 0.291 0.917 0.159 1.00 0.54 C ATOM 358 C ILE A 22 1.365 -0.130 -0.186 1.00 0.63 C ATOM 359 O ILE A 22 1.165 -0.943 -1.089 1.00 0.70 O ATOM 360 CB ILE A 22 -0.003 1.820 -1.063 1.00 0.51 C ATOM 361 CG1 ILE A 22 -0.882 3.006 -0.649 1.00 0.56 C ATOM 362 CG2 ILE A 22 -0.705 1.031 -2.158 1.00 0.62 C ATOM 363 CD1 ILE A 22 -0.588 4.273 -1.406 1.00 0.51 C ATOM 0 H ILE A 22 0.707 2.714 1.160 1.00 0.51 H new ATOM 0 HA ILE A 22 -0.613 0.363 0.413 1.00 0.54 H new ATOM 0 HB ILE A 22 0.948 2.190 -1.446 1.00 0.51 H new ATOM 0 HG12 ILE A 22 -1.929 2.740 -0.797 1.00 0.56 H new ATOM 0 HG13 ILE A 22 -0.748 3.191 0.417 1.00 0.56 H new ATOM 0 HG21 ILE A 22 -0.902 1.684 -3.008 1.00 0.62 H new ATOM 0 HG22 ILE A 22 -0.069 0.205 -2.476 1.00 0.62 H new ATOM 0 HG23 ILE A 22 -1.647 0.638 -1.776 1.00 0.62 H new ATOM 0 HD11 ILE A 22 -1.249 5.067 -1.058 1.00 0.51 H new ATOM 0 HD12 ILE A 22 0.449 4.565 -1.238 1.00 0.51 H new ATOM 0 HD13 ILE A 22 -0.750 4.107 -2.471 1.00 0.51 H new ATOM 375 N LEU A 23 2.484 -0.139 0.546 1.00 0.65 N ATOM 376 CA LEU A 23 3.534 -1.126 0.307 1.00 0.75 C ATOM 377 C LEU A 23 3.054 -2.528 0.701 1.00 0.79 C ATOM 378 O LEU A 23 3.406 -3.511 0.048 1.00 0.86 O ATOM 379 CB LEU A 23 4.808 -0.772 1.081 1.00 0.84 C ATOM 380 CG LEU A 23 5.950 -0.213 0.228 1.00 0.96 C ATOM 381 CD1 LEU A 23 6.468 1.092 0.816 1.00 0.85 C ATOM 382 CD2 LEU A 23 7.076 -1.231 0.111 1.00 1.27 C ATOM 0 H LEU A 23 2.682 0.519 1.300 1.00 0.65 H new ATOM 0 HA LEU A 23 3.765 -1.117 -0.758 1.00 0.75 H new ATOM 0 HB2 LEU A 23 4.557 -0.041 1.849 1.00 0.84 H new ATOM 0 HB3 LEU A 23 5.163 -1.665 1.595 1.00 0.84 H new ATOM 0 HG LEU A 23 5.565 -0.010 -0.771 1.00 0.96 H new ATOM 0 HD11 LEU A 23 7.279 1.474 0.196 1.00 0.85 H new ATOM 0 HD12 LEU A 23 5.660 1.823 0.847 1.00 0.85 H new ATOM 0 HD13 LEU A 23 6.836 0.915 1.827 1.00 0.85 H new ATOM 0 HD21 LEU A 23 7.879 -0.817 -0.499 1.00 1.27 H new ATOM 0 HD22 LEU A 23 7.459 -1.466 1.104 1.00 1.27 H new ATOM 0 HD23 LEU A 23 6.698 -2.140 -0.356 1.00 1.27 H new ATOM 394 N LEU A 24 2.242 -2.615 1.769 1.00 0.77 N ATOM 395 CA LEU A 24 1.722 -3.915 2.224 1.00 0.85 C ATOM 396 C LEU A 24 0.759 -4.530 1.205 1.00 0.79 C ATOM 397 O LEU A 24 0.575 -5.748 1.185 1.00 0.83 O ATOM 398 CB LEU A 24 1.029 -3.833 3.594 1.00 0.91 C ATOM 399 CG LEU A 24 0.362 -2.509 3.958 1.00 1.22 C ATOM 400 CD1 LEU A 24 -0.888 -2.272 3.118 1.00 1.74 C ATOM 401 CD2 LEU A 24 0.024 -2.503 5.436 1.00 1.80 C ATOM 0 H LEU A 24 1.936 -1.816 2.324 1.00 0.77 H new ATOM 0 HA LEU A 24 2.596 -4.558 2.325 1.00 0.85 H new ATOM 0 HB2 LEU A 24 0.272 -4.616 3.638 1.00 0.91 H new ATOM 0 HB3 LEU A 24 1.769 -4.061 4.361 1.00 0.91 H new ATOM 0 HG LEU A 24 1.057 -1.697 3.745 1.00 1.22 H new ATOM 0 HD11 LEU A 24 -1.341 -1.322 3.400 1.00 1.74 H new ATOM 0 HD12 LEU A 24 -0.617 -2.246 2.062 1.00 1.74 H new ATOM 0 HD13 LEU A 24 -1.600 -3.079 3.290 1.00 1.74 H new ATOM 0 HD21 LEU A 24 -0.452 -1.558 5.696 1.00 1.80 H new ATOM 0 HD22 LEU A 24 -0.657 -3.325 5.657 1.00 1.80 H new ATOM 0 HD23 LEU A 24 0.938 -2.622 6.019 1.00 1.80 H new