USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 186 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 4 LYS NZ :NH3+ 151:sc= -0.29 (180deg=-1.99!) USER MOD Single : A 19 SER OG : rot 94:sc= 1.2 USER MOD Single : A 20 THR OG1 : rot 104:sc= 1.22 USER MOD ----------------------------------------------------------------- ATOM 30 N PHE A 3 24.069 4.504 3.142 1.00 0.00 N ATOM 31 CA PHE A 3 23.086 3.440 2.813 1.00 0.00 C ATOM 32 C PHE A 3 21.666 3.967 2.993 1.00 0.00 C ATOM 33 O PHE A 3 20.828 3.810 2.133 1.00 0.00 O ATOM 34 CB PHE A 3 23.353 2.306 3.807 1.00 0.00 C ATOM 35 CG PHE A 3 24.711 1.688 3.549 1.00 0.00 C ATOM 36 CD1 PHE A 3 25.291 1.752 2.274 1.00 0.00 C ATOM 37 CD2 PHE A 3 25.386 1.034 4.589 1.00 0.00 C ATOM 38 CE1 PHE A 3 26.540 1.164 2.042 1.00 0.00 C ATOM 39 CE2 PHE A 3 26.635 0.449 4.356 1.00 0.00 C ATOM 40 CZ PHE A 3 27.212 0.512 3.083 1.00 0.00 C ATOM 0 HA PHE A 3 23.185 3.104 1.781 1.00 0.00 H new ATOM 0 HB2 PHE A 3 23.308 2.689 4.826 1.00 0.00 H new ATOM 0 HB3 PHE A 3 22.577 1.545 3.718 1.00 0.00 H new ATOM 0 HD1 PHE A 3 24.774 2.255 1.470 1.00 0.00 H new ATOM 0 HD2 PHE A 3 24.941 0.982 5.572 1.00 0.00 H new ATOM 0 HE1 PHE A 3 26.986 1.213 1.059 1.00 0.00 H new ATOM 0 HE2 PHE A 3 27.154 -0.052 5.160 1.00 0.00 H new ATOM 0 HZ PHE A 3 28.175 0.058 2.903 1.00 0.00 H new ATOM 50 N LYS A 4 21.386 4.579 4.113 1.00 0.00 N ATOM 51 CA LYS A 4 20.009 5.105 4.354 1.00 0.00 C ATOM 52 C LYS A 4 19.546 5.933 3.161 1.00 0.00 C ATOM 53 O LYS A 4 18.428 5.806 2.701 1.00 0.00 O ATOM 54 CB LYS A 4 20.123 5.991 5.597 1.00 0.00 C ATOM 55 CG LYS A 4 19.767 5.177 6.846 1.00 0.00 C ATOM 56 CD LYS A 4 20.412 5.817 8.078 1.00 0.00 C ATOM 57 CE LYS A 4 19.431 5.782 9.259 1.00 0.00 C ATOM 58 NZ LYS A 4 18.809 4.423 9.230 1.00 0.00 N ATOM 0 H LYS A 4 22.050 4.738 4.871 1.00 0.00 H new ATOM 0 HA LYS A 4 19.286 4.301 4.492 1.00 0.00 H new ATOM 0 HB2 LYS A 4 21.136 6.384 5.684 1.00 0.00 H new ATOM 0 HB3 LYS A 4 19.455 6.848 5.507 1.00 0.00 H new ATOM 0 HG2 LYS A 4 18.685 5.136 6.970 1.00 0.00 H new ATOM 0 HG3 LYS A 4 20.114 4.150 6.734 1.00 0.00 H new ATOM 0 HD2 LYS A 4 21.327 5.285 8.338 1.00 0.00 H new ATOM 0 HD3 LYS A 4 20.694 6.847 7.858 1.00 0.00 H new ATOM 0 HE2 LYS A 4 19.948 5.955 10.203 1.00 0.00 H new ATOM 0 HE3 LYS A 4 18.674 6.561 9.162 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 18.542 4.143 10.195 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 17.961 4.442 8.628 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 19.491 3.737 8.847 1.00 0.00 H new ATOM 72 N ASP A 5 20.390 6.781 2.658 1.00 0.00 N ATOM 73 CA ASP A 5 19.993 7.613 1.492 1.00 0.00 C ATOM 74 C ASP A 5 19.591 6.705 0.342 1.00 0.00 C ATOM 75 O ASP A 5 18.586 6.930 -0.312 1.00 0.00 O ATOM 76 CB ASP A 5 21.218 8.454 1.113 1.00 0.00 C ATOM 77 CG ASP A 5 22.482 7.593 1.159 1.00 0.00 C ATOM 78 OD1 ASP A 5 22.958 7.338 2.255 1.00 0.00 O ATOM 79 OD2 ASP A 5 22.947 7.205 0.102 1.00 0.00 O ATOM 0 H ASP A 5 21.338 6.936 3.002 1.00 0.00 H new ATOM 0 HA ASP A 5 19.145 8.257 1.724 1.00 0.00 H new ATOM 0 HB2 ASP A 5 21.088 8.870 0.114 1.00 0.00 H new ATOM 0 HB3 ASP A 5 21.317 9.296 1.798 1.00 0.00 H new ATOM 85 N ILE A 6 20.347 5.678 0.095 1.00 0.00 N ATOM 86 CA ILE A 6 19.986 4.752 -1.002 1.00 0.00 C ATOM 87 C ILE A 6 18.689 4.044 -0.631 1.00 0.00 C ATOM 88 O ILE A 6 17.806 3.883 -1.446 1.00 0.00 O ATOM 89 CB ILE A 6 21.140 3.751 -1.091 1.00 0.00 C ATOM 90 CG1 ILE A 6 22.450 4.500 -1.338 1.00 0.00 C ATOM 91 CG2 ILE A 6 20.897 2.780 -2.247 1.00 0.00 C ATOM 92 CD1 ILE A 6 23.101 3.971 -2.619 1.00 0.00 C ATOM 0 H ILE A 6 21.198 5.441 0.605 1.00 0.00 H new ATOM 0 HA ILE A 6 19.835 5.259 -1.955 1.00 0.00 H new ATOM 0 HB ILE A 6 21.201 3.196 -0.155 1.00 0.00 H new ATOM 0 HG12 ILE A 6 22.260 5.569 -1.428 1.00 0.00 H new ATOM 0 HG13 ILE A 6 23.124 4.366 -0.492 1.00 0.00 H new ATOM 0 HG21 ILE A 6 21.722 2.070 -2.305 1.00 0.00 H new ATOM 0 HG22 ILE A 6 19.965 2.240 -2.079 1.00 0.00 H new ATOM 0 HG23 ILE A 6 20.831 3.337 -3.182 1.00 0.00 H new ATOM 0 HD11 ILE A 6 24.035 4.503 -2.799 1.00 0.00 H new ATOM 0 HD12 ILE A 6 23.305 2.906 -2.510 1.00 0.00 H new ATOM 0 HD13 ILE A 6 22.427 4.128 -3.461 1.00 0.00 H new ATOM 104 N ILE A 7 18.564 3.628 0.599 1.00 0.00 N ATOM 105 CA ILE A 7 17.318 2.938 1.020 1.00 0.00 C ATOM 106 C ILE A 7 16.125 3.856 0.771 1.00 0.00 C ATOM 107 O ILE A 7 15.062 3.417 0.384 1.00 0.00 O ATOM 108 CB ILE A 7 17.486 2.657 2.517 1.00 0.00 C ATOM 109 CG1 ILE A 7 18.807 1.920 2.763 1.00 0.00 C ATOM 110 CG2 ILE A 7 16.332 1.782 3.010 1.00 0.00 C ATOM 111 CD1 ILE A 7 18.533 0.622 3.525 1.00 0.00 C ATOM 0 H ILE A 7 19.270 3.737 1.327 1.00 0.00 H new ATOM 0 HA ILE A 7 17.144 2.016 0.466 1.00 0.00 H new ATOM 0 HB ILE A 7 17.488 3.605 3.056 1.00 0.00 H new ATOM 0 HG12 ILE A 7 19.296 1.701 1.814 1.00 0.00 H new ATOM 0 HG13 ILE A 7 19.488 2.552 3.333 1.00 0.00 H new ATOM 0 HG21 ILE A 7 16.455 1.584 4.075 1.00 0.00 H new ATOM 0 HG22 ILE A 7 15.387 2.299 2.843 1.00 0.00 H new ATOM 0 HG23 ILE A 7 16.331 0.839 2.463 1.00 0.00 H new ATOM 0 HD11 ILE A 7 19.472 0.098 3.700 1.00 0.00 H new ATOM 0 HD12 ILE A 7 18.063 0.854 4.481 1.00 0.00 H new ATOM 0 HD13 ILE A 7 17.868 -0.011 2.938 1.00 0.00 H new ATOM 123 N ARG A 8 16.283 5.130 0.988 1.00 0.00 N ATOM 124 CA ARG A 8 15.142 6.048 0.750 1.00 0.00 C ATOM 125 C ARG A 8 14.744 5.988 -0.715 1.00 0.00 C ATOM 126 O ARG A 8 13.574 5.900 -1.047 1.00 0.00 O ATOM 127 CB ARG A 8 15.645 7.447 1.100 1.00 0.00 C ATOM 128 CG ARG A 8 15.880 7.560 2.607 1.00 0.00 C ATOM 129 CD ARG A 8 16.814 8.743 2.891 1.00 0.00 C ATOM 130 NE ARG A 8 16.644 9.672 1.735 1.00 0.00 N ATOM 131 CZ ARG A 8 17.704 10.195 1.156 1.00 0.00 C ATOM 132 NH1 ARG A 8 18.183 11.345 1.593 1.00 0.00 N ATOM 133 NH2 ARG A 8 18.292 9.561 0.157 1.00 0.00 N ATOM 0 H ARG A 8 17.143 5.570 1.316 1.00 0.00 H new ATOM 0 HA ARG A 8 14.271 5.780 1.348 1.00 0.00 H new ATOM 0 HB2 ARG A 8 16.571 7.654 0.563 1.00 0.00 H new ATOM 0 HB3 ARG A 8 14.918 8.194 0.781 1.00 0.00 H new ATOM 0 HG2 ARG A 8 14.931 7.700 3.124 1.00 0.00 H new ATOM 0 HG3 ARG A 8 16.318 6.637 2.988 1.00 0.00 H new ATOM 0 HD2 ARG A 8 16.553 9.232 3.829 1.00 0.00 H new ATOM 0 HD3 ARG A 8 17.849 8.413 2.980 1.00 0.00 H new ATOM 0 HE ARG A 8 15.710 9.901 1.395 1.00 0.00 H new ATOM 0 HH11 ARG A 8 17.732 11.822 2.374 1.00 0.00 H new ATOM 0 HH12 ARG A 8 19.004 11.757 1.150 1.00 0.00 H new ATOM 0 HH21 ARG A 8 17.924 8.666 -0.166 1.00 0.00 H new ATOM 0 HH22 ARG A 8 19.113 9.967 -0.291 1.00 0.00 H new ATOM 147 N ALA A 9 15.701 6.036 -1.595 1.00 0.00 N ATOM 148 CA ALA A 9 15.371 5.975 -3.042 1.00 0.00 C ATOM 149 C ALA A 9 14.888 4.578 -3.382 1.00 0.00 C ATOM 150 O ALA A 9 13.950 4.396 -4.133 1.00 0.00 O ATOM 151 CB ALA A 9 16.675 6.264 -3.784 1.00 0.00 C ATOM 0 H ALA A 9 16.694 6.115 -1.376 1.00 0.00 H new ATOM 0 HA ALA A 9 14.591 6.686 -3.314 1.00 0.00 H new ATOM 0 HB1 ALA A 9 16.497 6.233 -4.859 1.00 0.00 H new ATOM 0 HB2 ALA A 9 17.041 7.252 -3.505 1.00 0.00 H new ATOM 0 HB3 ALA A 9 17.419 5.513 -3.518 1.00 0.00 H new ATOM 157 N ILE A 10 15.524 3.590 -2.832 1.00 0.00 N ATOM 158 CA ILE A 10 15.112 2.199 -3.118 1.00 0.00 C ATOM 159 C ILE A 10 13.700 1.985 -2.591 1.00 0.00 C ATOM 160 O ILE A 10 12.903 1.295 -3.188 1.00 0.00 O ATOM 161 CB ILE A 10 16.132 1.311 -2.389 1.00 0.00 C ATOM 162 CG1 ILE A 10 16.754 0.327 -3.380 1.00 0.00 C ATOM 163 CG2 ILE A 10 15.447 0.522 -1.270 1.00 0.00 C ATOM 164 CD1 ILE A 10 16.206 -1.076 -3.111 1.00 0.00 C ATOM 0 H ILE A 10 16.314 3.688 -2.194 1.00 0.00 H new ATOM 0 HA ILE A 10 15.096 1.966 -4.183 1.00 0.00 H new ATOM 0 HB ILE A 10 16.905 1.948 -1.959 1.00 0.00 H new ATOM 0 HG12 ILE A 10 16.526 0.629 -4.402 1.00 0.00 H new ATOM 0 HG13 ILE A 10 17.840 0.331 -3.281 1.00 0.00 H new ATOM 0 HG21 ILE A 10 16.182 -0.103 -0.763 1.00 0.00 H new ATOM 0 HG22 ILE A 10 15.004 1.215 -0.555 1.00 0.00 H new ATOM 0 HG23 ILE A 10 14.666 -0.109 -1.695 1.00 0.00 H new ATOM 0 HD11 ILE A 10 16.647 -1.780 -3.816 1.00 0.00 H new ATOM 0 HD12 ILE A 10 16.457 -1.376 -2.093 1.00 0.00 H new ATOM 0 HD13 ILE A 10 15.123 -1.073 -3.232 1.00 0.00 H new ATOM 176 N ARG A 11 13.372 2.579 -1.486 1.00 0.00 N ATOM 177 CA ARG A 11 12.003 2.403 -0.960 1.00 0.00 C ATOM 178 C ARG A 11 11.024 2.989 -1.966 1.00 0.00 C ATOM 179 O ARG A 11 9.977 2.438 -2.221 1.00 0.00 O ATOM 180 CB ARG A 11 11.962 3.181 0.354 1.00 0.00 C ATOM 181 CG ARG A 11 10.607 2.965 1.030 1.00 0.00 C ATOM 182 CD ARG A 11 9.951 4.321 1.302 1.00 0.00 C ATOM 183 NE ARG A 11 11.047 5.180 1.831 1.00 0.00 N ATOM 184 CZ ARG A 11 11.034 6.472 1.592 1.00 0.00 C ATOM 185 NH1 ARG A 11 10.326 7.272 2.370 1.00 0.00 N ATOM 186 NH2 ARG A 11 11.719 6.956 0.570 1.00 0.00 N ATOM 0 H ARG A 11 13.987 3.173 -0.930 1.00 0.00 H new ATOM 0 HA ARG A 11 11.739 1.358 -0.798 1.00 0.00 H new ATOM 0 HB2 ARG A 11 12.766 2.849 1.011 1.00 0.00 H new ATOM 0 HB3 ARG A 11 12.122 4.243 0.166 1.00 0.00 H new ATOM 0 HG2 ARG A 11 9.963 2.359 0.393 1.00 0.00 H new ATOM 0 HG3 ARG A 11 10.737 2.418 1.964 1.00 0.00 H new ATOM 0 HD2 ARG A 11 9.524 4.742 0.392 1.00 0.00 H new ATOM 0 HD3 ARG A 11 9.139 4.229 2.023 1.00 0.00 H new ATOM 0 HE ARG A 11 11.804 4.767 2.376 1.00 0.00 H new ATOM 0 HH11 ARG A 11 9.794 6.885 3.150 1.00 0.00 H new ATOM 0 HH12 ARG A 11 10.311 8.276 2.191 1.00 0.00 H new ATOM 0 HH21 ARG A 11 12.254 6.327 -0.029 1.00 0.00 H new ATOM 0 HH22 ARG A 11 11.712 7.958 0.380 1.00 0.00 H new ATOM 200 N ARG A 12 11.364 4.103 -2.544 1.00 0.00 N ATOM 201 CA ARG A 12 10.454 4.724 -3.541 1.00 0.00 C ATOM 202 C ARG A 12 10.384 3.850 -4.788 1.00 0.00 C ATOM 203 O ARG A 12 9.320 3.563 -5.297 1.00 0.00 O ATOM 204 CB ARG A 12 11.076 6.078 -3.877 1.00 0.00 C ATOM 205 CG ARG A 12 10.911 7.026 -2.686 1.00 0.00 C ATOM 206 CD ARG A 12 9.868 8.098 -3.022 1.00 0.00 C ATOM 207 NE ARG A 12 10.336 8.725 -4.289 1.00 0.00 N ATOM 208 CZ ARG A 12 9.597 9.646 -4.866 1.00 0.00 C ATOM 209 NH1 ARG A 12 8.532 9.288 -5.562 1.00 0.00 N ATOM 210 NH2 ARG A 12 9.915 10.922 -4.729 1.00 0.00 N ATOM 0 H ARG A 12 12.232 4.610 -2.370 1.00 0.00 H new ATOM 0 HA ARG A 12 9.439 4.833 -3.159 1.00 0.00 H new ATOM 0 HB2 ARG A 12 12.133 5.956 -4.114 1.00 0.00 H new ATOM 0 HB3 ARG A 12 10.598 6.501 -4.761 1.00 0.00 H new ATOM 0 HG2 ARG A 12 10.601 6.467 -1.803 1.00 0.00 H new ATOM 0 HG3 ARG A 12 11.865 7.495 -2.447 1.00 0.00 H new ATOM 0 HD2 ARG A 12 8.878 7.658 -3.144 1.00 0.00 H new ATOM 0 HD3 ARG A 12 9.792 8.836 -2.223 1.00 0.00 H new ATOM 0 HE ARG A 12 11.223 8.442 -4.706 1.00 0.00 H new ATOM 0 HH11 ARG A 12 8.288 8.302 -5.649 1.00 0.00 H new ATOM 0 HH12 ARG A 12 7.955 9.998 -6.012 1.00 0.00 H new ATOM 0 HH21 ARG A 12 10.731 11.188 -4.177 1.00 0.00 H new ATOM 0 HH22 ARG A 12 9.345 11.640 -5.175 1.00 0.00 H new ATOM 224 N ILE A 13 11.507 3.431 -5.291 1.00 0.00 N ATOM 225 CA ILE A 13 11.485 2.583 -6.510 1.00 0.00 C ATOM 226 C ILE A 13 10.903 1.209 -6.174 1.00 0.00 C ATOM 227 O ILE A 13 10.365 0.527 -7.024 1.00 0.00 O ATOM 228 CB ILE A 13 12.952 2.482 -6.951 1.00 0.00 C ATOM 229 CG1 ILE A 13 13.029 1.873 -8.352 1.00 0.00 C ATOM 230 CG2 ILE A 13 13.735 1.608 -5.980 1.00 0.00 C ATOM 231 CD1 ILE A 13 13.575 0.447 -8.254 1.00 0.00 C ATOM 0 H ILE A 13 12.433 3.637 -4.915 1.00 0.00 H new ATOM 0 HA ILE A 13 10.863 2.997 -7.304 1.00 0.00 H new ATOM 0 HB ILE A 13 13.384 3.483 -6.961 1.00 0.00 H new ATOM 0 HG12 ILE A 13 12.041 1.866 -8.813 1.00 0.00 H new ATOM 0 HG13 ILE A 13 13.673 2.478 -8.989 1.00 0.00 H new ATOM 0 HG21 ILE A 13 14.774 1.544 -6.304 1.00 0.00 H new ATOM 0 HG22 ILE A 13 13.692 2.044 -4.982 1.00 0.00 H new ATOM 0 HG23 ILE A 13 13.300 0.609 -5.958 1.00 0.00 H new ATOM 0 HD11 ILE A 13 13.631 0.010 -9.251 1.00 0.00 H new ATOM 0 HD12 ILE A 13 14.570 0.468 -7.810 1.00 0.00 H new ATOM 0 HD13 ILE A 13 12.913 -0.154 -7.631 1.00 0.00 H new ATOM 243 N ALA A 14 11.012 0.786 -4.946 1.00 0.00 N ATOM 244 CA ALA A 14 10.471 -0.550 -4.581 1.00 0.00 C ATOM 245 C ALA A 14 8.979 -0.473 -4.282 1.00 0.00 C ATOM 246 O ALA A 14 8.317 -1.478 -4.268 1.00 0.00 O ATOM 247 CB ALA A 14 11.225 -0.976 -3.322 1.00 0.00 C ATOM 0 H ALA A 14 11.450 1.304 -4.184 1.00 0.00 H new ATOM 0 HA ALA A 14 10.600 -1.258 -5.399 1.00 0.00 H new ATOM 0 HB1 ALA A 14 10.872 -1.956 -3.000 1.00 0.00 H new ATOM 0 HB2 ALA A 14 12.292 -1.028 -3.537 1.00 0.00 H new ATOM 0 HB3 ALA A 14 11.049 -0.249 -2.529 1.00 0.00 H new ATOM 253 N VAL A 15 8.444 0.691 -4.022 1.00 0.00 N ATOM 254 CA VAL A 15 6.985 0.781 -3.709 1.00 0.00 C ATOM 255 C VAL A 15 6.160 -0.115 -4.651 1.00 0.00 C ATOM 256 O VAL A 15 5.372 -0.921 -4.195 1.00 0.00 O ATOM 257 CB VAL A 15 6.619 2.260 -3.883 1.00 0.00 C ATOM 258 CG1 VAL A 15 5.107 2.442 -3.743 1.00 0.00 C ATOM 259 CG2 VAL A 15 7.320 3.088 -2.805 1.00 0.00 C ATOM 0 H VAL A 15 8.948 1.577 -4.012 1.00 0.00 H new ATOM 0 HA VAL A 15 6.767 0.433 -2.699 1.00 0.00 H new ATOM 0 HB VAL A 15 6.936 2.591 -4.872 1.00 0.00 H new ATOM 0 HG11 VAL A 15 4.854 3.495 -3.868 1.00 0.00 H new ATOM 0 HG12 VAL A 15 4.598 1.854 -4.506 1.00 0.00 H new ATOM 0 HG13 VAL A 15 4.790 2.107 -2.755 1.00 0.00 H new ATOM 0 HG21 VAL A 15 7.061 4.140 -2.928 1.00 0.00 H new ATOM 0 HG22 VAL A 15 7.000 2.748 -1.820 1.00 0.00 H new ATOM 0 HG23 VAL A 15 8.399 2.967 -2.898 1.00 0.00 H new ATOM 269 N PRO A 16 6.353 0.041 -5.936 1.00 0.00 N ATOM 270 CA PRO A 16 5.593 -0.788 -6.899 1.00 0.00 C ATOM 271 C PRO A 16 6.045 -2.246 -6.821 1.00 0.00 C ATOM 272 O PRO A 16 5.246 -3.159 -6.874 1.00 0.00 O ATOM 273 CB PRO A 16 5.930 -0.173 -8.256 1.00 0.00 C ATOM 274 CG PRO A 16 7.243 0.516 -8.052 1.00 0.00 C ATOM 275 CD PRO A 16 7.271 0.969 -6.614 1.00 0.00 C ATOM 0 HA PRO A 16 4.521 -0.797 -6.704 1.00 0.00 H new ATOM 0 HB2 PRO A 16 6.001 -0.938 -9.029 1.00 0.00 H new ATOM 0 HB3 PRO A 16 5.160 0.530 -8.573 1.00 0.00 H new ATOM 0 HG2 PRO A 16 8.072 -0.160 -8.262 1.00 0.00 H new ATOM 0 HG3 PRO A 16 7.345 1.365 -8.728 1.00 0.00 H new ATOM 0 HD2 PRO A 16 8.276 0.914 -6.197 1.00 0.00 H new ATOM 0 HD3 PRO A 16 6.941 2.003 -6.514 1.00 0.00 H new ATOM 283 N VAL A 17 7.316 -2.475 -6.691 1.00 0.00 N ATOM 284 CA VAL A 17 7.799 -3.876 -6.606 1.00 0.00 C ATOM 285 C VAL A 17 7.228 -4.533 -5.351 1.00 0.00 C ATOM 286 O VAL A 17 6.828 -5.676 -5.365 1.00 0.00 O ATOM 287 CB VAL A 17 9.326 -3.773 -6.524 1.00 0.00 C ATOM 288 CG1 VAL A 17 9.948 -5.154 -6.742 1.00 0.00 C ATOM 289 CG2 VAL A 17 9.837 -2.816 -7.606 1.00 0.00 C ATOM 0 H VAL A 17 8.039 -1.758 -6.640 1.00 0.00 H new ATOM 0 HA VAL A 17 7.490 -4.481 -7.458 1.00 0.00 H new ATOM 0 HB VAL A 17 9.606 -3.397 -5.540 1.00 0.00 H new ATOM 0 HG11 VAL A 17 11.034 -5.077 -6.683 1.00 0.00 H new ATOM 0 HG12 VAL A 17 9.590 -5.840 -5.974 1.00 0.00 H new ATOM 0 HG13 VAL A 17 9.664 -5.530 -7.725 1.00 0.00 H new ATOM 0 HG21 VAL A 17 10.923 -2.745 -7.545 1.00 0.00 H new ATOM 0 HG22 VAL A 17 9.552 -3.192 -8.589 1.00 0.00 H new ATOM 0 HG23 VAL A 17 9.400 -1.829 -7.455 1.00 0.00 H new ATOM 299 N VAL A 18 7.181 -3.819 -4.271 1.00 0.00 N ATOM 300 CA VAL A 18 6.635 -4.397 -3.022 1.00 0.00 C ATOM 301 C VAL A 18 5.156 -4.716 -3.218 1.00 0.00 C ATOM 302 O VAL A 18 4.701 -5.795 -2.914 1.00 0.00 O ATOM 303 CB VAL A 18 6.830 -3.301 -1.969 1.00 0.00 C ATOM 304 CG1 VAL A 18 6.302 -3.776 -0.617 1.00 0.00 C ATOM 305 CG2 VAL A 18 8.321 -2.975 -1.840 1.00 0.00 C ATOM 0 H VAL A 18 7.499 -2.853 -4.199 1.00 0.00 H new ATOM 0 HA VAL A 18 7.125 -5.325 -2.727 1.00 0.00 H new ATOM 0 HB VAL A 18 6.282 -2.411 -2.278 1.00 0.00 H new ATOM 0 HG11 VAL A 18 6.445 -2.991 0.126 1.00 0.00 H new ATOM 0 HG12 VAL A 18 5.240 -4.007 -0.702 1.00 0.00 H new ATOM 0 HG13 VAL A 18 6.844 -4.670 -0.308 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.459 -2.195 -1.091 1.00 0.00 H new ATOM 0 HG22 VAL A 18 8.864 -3.870 -1.537 1.00 0.00 H new ATOM 0 HG23 VAL A 18 8.702 -2.627 -2.800 1.00 0.00 H new ATOM 315 N SER A 19 4.401 -3.791 -3.717 1.00 0.00 N ATOM 316 CA SER A 19 2.955 -4.058 -3.915 1.00 0.00 C ATOM 317 C SER A 19 2.737 -5.262 -4.841 1.00 0.00 C ATOM 318 O SER A 19 1.708 -5.903 -4.795 1.00 0.00 O ATOM 319 CB SER A 19 2.412 -2.784 -4.549 1.00 0.00 C ATOM 320 OG SER A 19 2.821 -1.663 -3.769 1.00 0.00 O ATOM 0 H SER A 19 4.718 -2.863 -3.997 1.00 0.00 H new ATOM 0 HA SER A 19 2.452 -4.303 -2.979 1.00 0.00 H new ATOM 0 HB2 SER A 19 2.780 -2.686 -5.570 1.00 0.00 H new ATOM 0 HB3 SER A 19 1.324 -2.826 -4.605 1.00 0.00 H new ATOM 0 HG SER A 19 3.647 -1.289 -4.141 1.00 0.00 H new ATOM 326 N THR A 20 3.672 -5.570 -5.692 1.00 0.00 N ATOM 327 CA THR A 20 3.463 -6.721 -6.607 1.00 0.00 C ATOM 328 C THR A 20 4.240 -7.964 -6.145 1.00 0.00 C ATOM 329 O THR A 20 3.886 -9.078 -6.478 1.00 0.00 O ATOM 330 CB THR A 20 3.975 -6.215 -7.955 1.00 0.00 C ATOM 331 OG1 THR A 20 3.709 -4.817 -8.058 1.00 0.00 O ATOM 332 CG2 THR A 20 3.264 -6.960 -9.088 1.00 0.00 C ATOM 0 H THR A 20 4.561 -5.081 -5.793 1.00 0.00 H new ATOM 0 HA THR A 20 2.420 -7.037 -6.644 1.00 0.00 H new ATOM 0 HB THR A 20 5.048 -6.391 -8.031 1.00 0.00 H new ATOM 0 HG1 THR A 20 4.539 -4.315 -7.919 1.00 0.00 H new ATOM 0 HG21 THR A 20 3.631 -6.597 -10.048 1.00 0.00 H new ATOM 0 HG22 THR A 20 3.464 -8.028 -9.003 1.00 0.00 H new ATOM 0 HG23 THR A 20 2.190 -6.786 -9.020 1.00 0.00 H new ATOM 340 N LEU A 21 5.295 -7.801 -5.400 1.00 0.00 N ATOM 341 CA LEU A 21 6.070 -8.997 -4.958 1.00 0.00 C ATOM 342 C LEU A 21 5.899 -9.231 -3.461 1.00 0.00 C ATOM 343 O LEU A 21 5.967 -10.346 -2.988 1.00 0.00 O ATOM 344 CB LEU A 21 7.531 -8.678 -5.277 1.00 0.00 C ATOM 345 CG LEU A 21 7.691 -8.449 -6.784 1.00 0.00 C ATOM 346 CD1 LEU A 21 9.178 -8.393 -7.141 1.00 0.00 C ATOM 347 CD2 LEU A 21 7.030 -9.597 -7.551 1.00 0.00 C ATOM 0 H LEU A 21 5.654 -6.902 -5.079 1.00 0.00 H new ATOM 0 HA LEU A 21 5.728 -9.901 -5.461 1.00 0.00 H new ATOM 0 HB2 LEU A 21 7.848 -7.791 -4.729 1.00 0.00 H new ATOM 0 HB3 LEU A 21 8.172 -9.498 -4.954 1.00 0.00 H new ATOM 0 HG LEU A 21 7.215 -7.507 -7.056 1.00 0.00 H new ATOM 0 HD11 LEU A 21 9.289 -8.230 -8.213 1.00 0.00 H new ATOM 0 HD12 LEU A 21 9.652 -7.575 -6.599 1.00 0.00 H new ATOM 0 HD13 LEU A 21 9.654 -9.334 -6.866 1.00 0.00 H new ATOM 0 HD21 LEU A 21 7.145 -9.432 -8.622 1.00 0.00 H new ATOM 0 HD22 LEU A 21 7.504 -10.539 -7.276 1.00 0.00 H new ATOM 0 HD23 LEU A 21 5.970 -9.638 -7.302 1.00 0.00 H new ATOM 359 N PHE A 22 5.686 -8.199 -2.704 1.00 0.00 N ATOM 360 CA PHE A 22 5.517 -8.387 -1.249 1.00 0.00 C ATOM 361 C PHE A 22 4.060 -8.696 -0.952 1.00 0.00 C ATOM 362 O PHE A 22 3.189 -7.875 -1.160 1.00 0.00 O ATOM 363 CB PHE A 22 5.925 -7.066 -0.596 1.00 0.00 C ATOM 364 CG PHE A 22 7.303 -7.207 0.001 1.00 0.00 C ATOM 365 CD1 PHE A 22 8.306 -7.878 -0.707 1.00 0.00 C ATOM 366 CD2 PHE A 22 7.577 -6.668 1.264 1.00 0.00 C ATOM 367 CE1 PHE A 22 9.584 -8.010 -0.154 1.00 0.00 C ATOM 368 CE2 PHE A 22 8.856 -6.800 1.818 1.00 0.00 C ATOM 369 CZ PHE A 22 9.859 -7.471 1.108 1.00 0.00 C ATOM 0 H PHE A 22 5.622 -7.235 -3.032 1.00 0.00 H new ATOM 0 HA PHE A 22 6.122 -9.211 -0.870 1.00 0.00 H new ATOM 0 HB2 PHE A 22 5.917 -6.265 -1.335 1.00 0.00 H new ATOM 0 HB3 PHE A 22 5.207 -6.793 0.178 1.00 0.00 H new ATOM 0 HD1 PHE A 22 8.093 -8.294 -1.681 1.00 0.00 H new ATOM 0 HD2 PHE A 22 6.802 -6.151 1.810 1.00 0.00 H new ATOM 0 HE1 PHE A 22 10.358 -8.528 -0.701 1.00 0.00 H new ATOM 0 HE2 PHE A 22 9.069 -6.385 2.792 1.00 0.00 H new ATOM 0 HZ PHE A 22 10.846 -7.573 1.535 1.00 0.00 H new