USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 227 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 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 172:sc= -0.267 (180deg=-0.412) USER MOD ----------------------------------------------------------------- ATOM 56 N PRO A 5 18.581 2.043 2.181 1.00 0.00 N ATOM 57 CA PRO A 5 17.379 2.244 2.985 1.00 0.00 C ATOM 58 C PRO A 5 16.210 2.835 2.197 1.00 0.00 C ATOM 59 O PRO A 5 15.060 2.540 2.519 1.00 0.00 O ATOM 60 CB PRO A 5 17.800 3.108 4.179 1.00 0.00 C ATOM 61 CG PRO A 5 19.119 3.744 3.741 1.00 0.00 C ATOM 62 CD PRO A 5 19.720 2.698 2.805 1.00 0.00 C ATOM 0 HA PRO A 5 16.986 1.285 3.324 1.00 0.00 H new ATOM 0 HB2 PRO A 5 17.050 3.865 4.406 1.00 0.00 H new ATOM 0 HB3 PRO A 5 17.928 2.507 5.079 1.00 0.00 H new ATOM 0 HG2 PRO A 5 18.958 4.694 3.232 1.00 0.00 H new ATOM 0 HG3 PRO A 5 19.771 3.945 4.591 1.00 0.00 H new ATOM 0 HD2 PRO A 5 20.365 3.162 2.059 1.00 0.00 H new ATOM 0 HD3 PRO A 5 20.332 1.983 3.355 1.00 0.00 H new ATOM 70 N VAL A 6 16.464 3.631 1.155 1.00 0.00 N ATOM 71 CA VAL A 6 15.404 4.221 0.343 1.00 0.00 C ATOM 72 C VAL A 6 14.584 3.132 -0.366 1.00 0.00 C ATOM 73 O VAL A 6 13.370 3.291 -0.514 1.00 0.00 O ATOM 74 CB VAL A 6 15.988 5.262 -0.637 1.00 0.00 C ATOM 75 CG1 VAL A 6 16.506 6.483 0.136 1.00 0.00 C ATOM 76 CG2 VAL A 6 17.127 4.720 -1.521 1.00 0.00 C ATOM 0 H VAL A 6 17.406 3.882 0.854 1.00 0.00 H new ATOM 0 HA VAL A 6 14.713 4.753 0.997 1.00 0.00 H new ATOM 0 HB VAL A 6 15.167 5.533 -1.300 1.00 0.00 H new ATOM 0 HG11 VAL A 6 16.916 7.210 -0.565 1.00 0.00 H new ATOM 0 HG12 VAL A 6 15.685 6.937 0.692 1.00 0.00 H new ATOM 0 HG13 VAL A 6 17.285 6.170 0.831 1.00 0.00 H new ATOM 0 HG21 VAL A 6 17.483 5.511 -2.181 1.00 0.00 H new ATOM 0 HG22 VAL A 6 17.947 4.378 -0.889 1.00 0.00 H new ATOM 0 HG23 VAL A 6 16.758 3.887 -2.119 1.00 0.00 H new ATOM 86 N HIS A 7 15.212 2.029 -0.795 1.00 0.00 N ATOM 87 CA HIS A 7 14.507 0.940 -1.462 1.00 0.00 C ATOM 88 C HIS A 7 13.643 0.241 -0.421 1.00 0.00 C ATOM 89 O HIS A 7 12.460 0.021 -0.665 1.00 0.00 O ATOM 90 CB HIS A 7 15.481 -0.037 -2.135 1.00 0.00 C ATOM 91 CG HIS A 7 16.498 0.630 -3.027 1.00 0.00 C ATOM 92 ND1 HIS A 7 16.261 1.514 -4.060 1.00 0.00 N ATOM 93 CD2 HIS A 7 17.851 0.486 -2.911 1.00 0.00 C ATOM 94 CE1 HIS A 7 17.457 1.911 -4.534 1.00 0.00 C ATOM 95 NE2 HIS A 7 18.453 1.333 -3.844 1.00 0.00 N ATOM 0 H HIS A 7 16.214 1.872 -0.688 1.00 0.00 H new ATOM 0 HA HIS A 7 13.881 1.337 -2.261 1.00 0.00 H new ATOM 0 HB2 HIS A 7 16.004 -0.602 -1.364 1.00 0.00 H new ATOM 0 HB3 HIS A 7 14.911 -0.755 -2.724 1.00 0.00 H new ATOM 0 HD2 HIS A 7 18.364 -0.167 -2.221 1.00 0.00 H new ATOM 0 HE1 HIS A 7 17.596 2.599 -5.355 1.00 0.00 H new ATOM 0 HE2 HIS A 7 19.453 1.483 -3.975 1.00 0.00 H new ATOM 103 N LEU A 8 14.208 -0.063 0.756 1.00 0.00 N ATOM 104 CA LEU A 8 13.478 -0.713 1.844 1.00 0.00 C ATOM 105 C LEU A 8 12.256 0.147 2.182 1.00 0.00 C ATOM 106 O LEU A 8 11.151 -0.378 2.322 1.00 0.00 O ATOM 107 CB LEU A 8 14.376 -0.918 3.080 1.00 0.00 C ATOM 108 CG LEU A 8 15.211 -2.215 3.057 1.00 0.00 C ATOM 109 CD1 LEU A 8 16.237 -2.264 1.918 1.00 0.00 C ATOM 110 CD2 LEU A 8 15.951 -2.366 4.390 1.00 0.00 C ATOM 0 H LEU A 8 15.184 0.136 0.977 1.00 0.00 H new ATOM 0 HA LEU A 8 13.155 -1.705 1.527 1.00 0.00 H new ATOM 0 HB2 LEU A 8 15.052 -0.067 3.167 1.00 0.00 H new ATOM 0 HB3 LEU A 8 13.750 -0.920 3.972 1.00 0.00 H new ATOM 0 HG LEU A 8 14.508 -3.032 2.893 1.00 0.00 H new ATOM 0 HD11 LEU A 8 16.787 -3.204 1.964 1.00 0.00 H new ATOM 0 HD12 LEU A 8 15.721 -2.192 0.960 1.00 0.00 H new ATOM 0 HD13 LEU A 8 16.933 -1.431 2.019 1.00 0.00 H new ATOM 0 HD21 LEU A 8 16.542 -3.282 4.376 1.00 0.00 H new ATOM 0 HD22 LEU A 8 16.610 -1.511 4.539 1.00 0.00 H new ATOM 0 HD23 LEU A 8 15.228 -2.413 5.204 1.00 0.00 H new ATOM 122 N LYS A 9 12.436 1.472 2.264 1.00 0.00 N ATOM 123 CA LYS A 9 11.368 2.418 2.554 1.00 0.00 C ATOM 124 C LYS A 9 10.294 2.290 1.481 1.00 0.00 C ATOM 125 O LYS A 9 9.132 2.110 1.828 1.00 0.00 O ATOM 126 CB LYS A 9 11.929 3.853 2.639 1.00 0.00 C ATOM 127 CG LYS A 9 11.059 4.795 3.486 1.00 0.00 C ATOM 128 CD LYS A 9 11.404 4.672 4.978 1.00 0.00 C ATOM 129 CE LYS A 9 10.485 5.561 5.829 1.00 0.00 C ATOM 130 NZ LYS A 9 10.845 5.528 7.267 1.00 0.00 N ATOM 0 H LYS A 9 13.344 1.916 2.128 1.00 0.00 H new ATOM 0 HA LYS A 9 10.920 2.194 3.522 1.00 0.00 H new ATOM 0 HB2 LYS A 9 12.933 3.819 3.061 1.00 0.00 H new ATOM 0 HB3 LYS A 9 12.020 4.261 1.632 1.00 0.00 H new ATOM 0 HG2 LYS A 9 11.207 5.824 3.159 1.00 0.00 H new ATOM 0 HG3 LYS A 9 10.006 4.560 3.332 1.00 0.00 H new ATOM 0 HD2 LYS A 9 11.306 3.633 5.294 1.00 0.00 H new ATOM 0 HD3 LYS A 9 12.444 4.957 5.140 1.00 0.00 H new ATOM 0 HE2 LYS A 9 10.539 6.588 5.467 1.00 0.00 H new ATOM 0 HE3 LYS A 9 9.452 5.234 5.708 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 10.198 6.142 7.801 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 10.769 4.553 7.622 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 11.821 5.865 7.388 1.00 0.00 H new ATOM 144 N ARG A 10 10.649 2.356 0.193 1.00 0.00 N ATOM 145 CA ARG A 10 9.687 2.234 -0.899 1.00 0.00 C ATOM 146 C ARG A 10 8.962 0.887 -0.872 1.00 0.00 C ATOM 147 O ARG A 10 7.786 0.849 -1.215 1.00 0.00 O ATOM 148 CB ARG A 10 10.390 2.443 -2.257 1.00 0.00 C ATOM 149 CG ARG A 10 10.232 3.879 -2.785 1.00 0.00 C ATOM 150 CD ARG A 10 10.681 3.987 -4.252 1.00 0.00 C ATOM 151 NE ARG A 10 10.451 5.340 -4.802 1.00 0.00 N ATOM 152 CZ ARG A 10 10.298 5.665 -6.097 1.00 0.00 C ATOM 153 NH1 ARG A 10 10.357 4.734 -7.049 1.00 0.00 N ATOM 154 NH2 ARG A 10 10.087 6.935 -6.440 1.00 0.00 N ATOM 0 H ARG A 10 11.611 2.495 -0.118 1.00 0.00 H new ATOM 0 HA ARG A 10 8.935 3.011 -0.764 1.00 0.00 H new ATOM 0 HB2 ARG A 10 11.450 2.212 -2.154 1.00 0.00 H new ATOM 0 HB3 ARG A 10 9.981 1.744 -2.986 1.00 0.00 H new ATOM 0 HG2 ARG A 10 9.191 4.189 -2.697 1.00 0.00 H new ATOM 0 HG3 ARG A 10 10.820 4.561 -2.171 1.00 0.00 H new ATOM 0 HD2 ARG A 10 11.740 3.740 -4.326 1.00 0.00 H new ATOM 0 HD3 ARG A 10 10.140 3.255 -4.852 1.00 0.00 H new ATOM 0 HE ARG A 10 10.404 6.105 -4.129 1.00 0.00 H new ATOM 0 HH11 ARG A 10 10.520 3.759 -6.799 1.00 0.00 H new ATOM 0 HH12 ARG A 10 10.239 4.997 -8.027 1.00 0.00 H new ATOM 0 HH21 ARG A 10 10.042 7.657 -5.721 1.00 0.00 H new ATOM 0 HH22 ARG A 10 9.970 7.185 -7.422 1.00 0.00 H new ATOM 168 N LEU A 11 9.617 -0.205 -0.470 1.00 0.00 N ATOM 169 CA LEU A 11 9.010 -1.534 -0.426 1.00 0.00 C ATOM 170 C LEU A 11 7.988 -1.592 0.695 1.00 0.00 C ATOM 171 O LEU A 11 7.089 -2.429 0.684 1.00 0.00 O ATOM 172 CB LEU A 11 10.086 -2.627 -0.250 1.00 0.00 C ATOM 173 CG LEU A 11 10.441 -3.343 -1.569 1.00 0.00 C ATOM 174 CD1 LEU A 11 11.077 -2.409 -2.606 1.00 0.00 C ATOM 175 CD2 LEU A 11 11.407 -4.496 -1.276 1.00 0.00 C ATOM 0 H LEU A 11 10.590 -0.190 -0.164 1.00 0.00 H new ATOM 0 HA LEU A 11 8.504 -1.722 -1.373 1.00 0.00 H new ATOM 0 HB2 LEU A 11 10.987 -2.178 0.167 1.00 0.00 H new ATOM 0 HB3 LEU A 11 9.733 -3.363 0.473 1.00 0.00 H new ATOM 0 HG LEU A 11 9.507 -3.711 -1.994 1.00 0.00 H new ATOM 0 HD11 LEU A 11 11.304 -2.972 -3.512 1.00 0.00 H new ATOM 0 HD12 LEU A 11 10.383 -1.603 -2.844 1.00 0.00 H new ATOM 0 HD13 LEU A 11 11.997 -1.988 -2.201 1.00 0.00 H new ATOM 0 HD21 LEU A 11 11.660 -5.004 -2.207 1.00 0.00 H new ATOM 0 HD22 LEU A 11 12.315 -4.103 -0.819 1.00 0.00 H new ATOM 0 HD23 LEU A 11 10.934 -5.202 -0.594 1.00 0.00 H new ATOM 187 N LYS A 12 8.176 -0.798 1.746 1.00 0.00 N ATOM 188 CA LYS A 12 7.236 -0.745 2.858 1.00 0.00 C ATOM 189 C LYS A 12 6.112 0.237 2.544 1.00 0.00 C ATOM 190 O LYS A 12 4.962 -0.070 2.828 1.00 0.00 O ATOM 191 CB LYS A 12 7.996 -0.477 4.160 1.00 0.00 C ATOM 192 CG LYS A 12 8.301 -1.789 4.914 1.00 0.00 C ATOM 193 CD LYS A 12 9.255 -2.762 4.182 1.00 0.00 C ATOM 194 CE LYS A 12 8.675 -4.158 3.876 1.00 0.00 C ATOM 195 NZ LYS A 12 7.505 -4.155 2.961 1.00 0.00 N ATOM 0 H LYS A 12 8.979 -0.178 1.849 1.00 0.00 H new ATOM 0 HA LYS A 12 6.740 -1.705 3.004 1.00 0.00 H new ATOM 0 HB2 LYS A 12 8.928 0.042 3.939 1.00 0.00 H new ATOM 0 HB3 LYS A 12 7.407 0.183 4.798 1.00 0.00 H new ATOM 0 HG2 LYS A 12 8.734 -1.540 5.883 1.00 0.00 H new ATOM 0 HG3 LYS A 12 7.361 -2.305 5.108 1.00 0.00 H new ATOM 0 HD2 LYS A 12 9.564 -2.302 3.243 1.00 0.00 H new ATOM 0 HD3 LYS A 12 10.153 -2.886 4.787 1.00 0.00 H new ATOM 0 HE2 LYS A 12 9.460 -4.775 3.439 1.00 0.00 H new ATOM 0 HE3 LYS A 12 8.384 -4.630 4.815 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 7.264 -5.133 2.702 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 6.693 -3.713 3.437 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 7.738 -3.617 2.102 1.00 0.00 H new ATOM 209 N LEU A 13 6.434 1.374 1.930 1.00 0.00 N ATOM 210 CA LEU A 13 5.487 2.413 1.549 1.00 0.00 C ATOM 211 C LEU A 13 4.481 1.826 0.573 1.00 0.00 C ATOM 212 O LEU A 13 3.293 2.061 0.734 1.00 0.00 O ATOM 213 CB LEU A 13 6.228 3.613 0.936 1.00 0.00 C ATOM 214 CG LEU A 13 5.293 4.737 0.438 1.00 0.00 C ATOM 215 CD1 LEU A 13 4.449 5.340 1.568 1.00 0.00 C ATOM 216 CD2 LEU A 13 6.146 5.839 -0.201 1.00 0.00 C ATOM 0 H LEU A 13 7.395 1.602 1.677 1.00 0.00 H new ATOM 0 HA LEU A 13 4.956 2.774 2.430 1.00 0.00 H new ATOM 0 HB2 LEU A 13 6.911 4.024 1.679 1.00 0.00 H new ATOM 0 HB3 LEU A 13 6.837 3.264 0.102 1.00 0.00 H new ATOM 0 HG LEU A 13 4.603 4.304 -0.286 1.00 0.00 H new ATOM 0 HD11 LEU A 13 3.809 6.125 1.165 1.00 0.00 H new ATOM 0 HD12 LEU A 13 3.830 4.562 2.015 1.00 0.00 H new ATOM 0 HD13 LEU A 13 5.107 5.762 2.328 1.00 0.00 H new ATOM 0 HD21 LEU A 13 5.498 6.640 -0.557 1.00 0.00 H new ATOM 0 HD22 LEU A 13 6.841 6.236 0.539 1.00 0.00 H new ATOM 0 HD23 LEU A 13 6.706 5.425 -1.039 1.00 0.00 H new ATOM 228 N LEU A 14 4.950 1.039 -0.401 1.00 0.00 N ATOM 229 CA LEU A 14 4.090 0.400 -1.387 1.00 0.00 C ATOM 230 C LEU A 14 3.054 -0.474 -0.684 1.00 0.00 C ATOM 231 O LEU A 14 1.902 -0.485 -1.104 1.00 0.00 O ATOM 232 CB LEU A 14 4.959 -0.399 -2.374 1.00 0.00 C ATOM 233 CG LEU A 14 4.168 -1.077 -3.518 1.00 0.00 C ATOM 234 CD1 LEU A 14 5.062 -1.156 -4.762 1.00 0.00 C ATOM 235 CD2 LEU A 14 3.715 -2.503 -3.171 1.00 0.00 C ATOM 0 H LEU A 14 5.941 0.830 -0.523 1.00 0.00 H new ATOM 0 HA LEU A 14 3.542 1.150 -1.957 1.00 0.00 H new ATOM 0 HB2 LEU A 14 5.702 0.270 -2.809 1.00 0.00 H new ATOM 0 HB3 LEU A 14 5.504 -1.165 -1.822 1.00 0.00 H new ATOM 0 HG LEU A 14 3.277 -0.473 -3.690 1.00 0.00 H new ATOM 0 HD11 LEU A 14 4.514 -1.633 -5.575 1.00 0.00 H new ATOM 0 HD12 LEU A 14 5.356 -0.151 -5.063 1.00 0.00 H new ATOM 0 HD13 LEU A 14 5.953 -1.741 -4.533 1.00 0.00 H new ATOM 0 HD21 LEU A 14 3.166 -2.925 -4.012 1.00 0.00 H new ATOM 0 HD22 LEU A 14 4.588 -3.121 -2.961 1.00 0.00 H new ATOM 0 HD23 LEU A 14 3.069 -2.476 -2.293 1.00 0.00 H new ATOM 247 N LEU A 15 3.450 -1.210 0.365 1.00 0.00 N ATOM 248 CA LEU A 15 2.491 -2.060 1.076 1.00 0.00 C ATOM 249 C LEU A 15 1.496 -1.200 1.844 1.00 0.00 C ATOM 250 O LEU A 15 0.307 -1.494 1.813 1.00 0.00 O ATOM 251 CB LEU A 15 3.152 -3.066 2.031 1.00 0.00 C ATOM 252 CG LEU A 15 3.954 -4.193 1.355 1.00 0.00 C ATOM 253 CD1 LEU A 15 4.381 -5.205 2.428 1.00 0.00 C ATOM 254 CD2 LEU A 15 3.183 -4.938 0.259 1.00 0.00 C ATOM 0 H LEU A 15 4.402 -1.234 0.731 1.00 0.00 H new ATOM 0 HA LEU A 15 1.977 -2.644 0.312 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.818 -2.521 2.701 1.00 0.00 H new ATOM 0 HB3 LEU A 15 2.376 -3.517 2.650 1.00 0.00 H new ATOM 0 HG LEU A 15 4.808 -3.720 0.870 1.00 0.00 H new ATOM 0 HD11 LEU A 15 4.951 -6.010 1.963 1.00 0.00 H new ATOM 0 HD12 LEU A 15 5.000 -4.706 3.173 1.00 0.00 H new ATOM 0 HD13 LEU A 15 3.496 -5.619 2.911 1.00 0.00 H new ATOM 0 HD21 LEU A 15 3.817 -5.716 -0.167 1.00 0.00 H new ATOM 0 HD22 LEU A 15 2.290 -5.392 0.687 1.00 0.00 H new ATOM 0 HD23 LEU A 15 2.894 -4.236 -0.523 1.00 0.00 H new ATOM 266 N LEU A 16 1.967 -0.153 2.530 1.00 0.00 N ATOM 267 CA LEU A 16 1.082 0.737 3.285 1.00 0.00 C ATOM 268 C LEU A 16 0.066 1.386 2.342 1.00 0.00 C ATOM 269 O LEU A 16 -1.112 1.457 2.673 1.00 0.00 O ATOM 270 CB LEU A 16 1.886 1.808 4.047 1.00 0.00 C ATOM 271 CG LEU A 16 2.145 1.438 5.520 1.00 0.00 C ATOM 272 CD1 LEU A 16 3.024 0.189 5.680 1.00 0.00 C ATOM 273 CD2 LEU A 16 2.830 2.614 6.228 1.00 0.00 C ATOM 0 H LEU A 16 2.955 0.098 2.577 1.00 0.00 H new ATOM 0 HA LEU A 16 0.545 0.143 4.025 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.841 1.962 3.544 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.348 2.755 4.006 1.00 0.00 H new ATOM 0 HG LEU A 16 1.175 1.217 5.965 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.170 -0.020 6.740 1.00 0.00 H new ATOM 0 HD12 LEU A 16 2.536 -0.663 5.206 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.991 0.362 5.208 1.00 0.00 H new ATOM 0 HD21 LEU A 16 3.014 2.354 7.270 1.00 0.00 H new ATOM 0 HD22 LEU A 16 3.778 2.833 5.736 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.186 3.492 6.181 1.00 0.00 H new ATOM 285 N LEU A 17 0.509 1.846 1.170 1.00 0.00 N ATOM 286 CA LEU A 17 -0.339 2.474 0.175 1.00 0.00 C ATOM 287 C LEU A 17 -1.349 1.469 -0.370 1.00 0.00 C ATOM 288 O LEU A 17 -2.518 1.813 -0.509 1.00 0.00 O ATOM 289 CB LEU A 17 0.525 3.082 -0.943 1.00 0.00 C ATOM 290 CG LEU A 17 -0.293 3.753 -2.065 1.00 0.00 C ATOM 291 CD1 LEU A 17 -1.164 4.906 -1.548 1.00 0.00 C ATOM 292 CD2 LEU A 17 0.670 4.290 -3.131 1.00 0.00 C ATOM 0 H LEU A 17 1.487 1.788 0.888 1.00 0.00 H new ATOM 0 HA LEU A 17 -0.902 3.284 0.638 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.200 3.819 -0.508 1.00 0.00 H new ATOM 0 HB3 LEU A 17 1.145 2.298 -1.377 1.00 0.00 H new ATOM 0 HG LEU A 17 -0.961 3.000 -2.483 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.719 5.343 -2.378 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -1.864 4.528 -0.803 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -0.529 5.667 -1.095 1.00 0.00 H new ATOM 0 HD21 LEU A 17 0.100 4.766 -3.929 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.342 5.020 -2.680 1.00 0.00 H new ATOM 0 HD23 LEU A 17 1.253 3.466 -3.543 1.00 0.00 H new ATOM 304 N LEU A 18 -0.918 0.243 -0.681 1.00 0.00 N ATOM 305 CA LEU A 18 -1.788 -0.801 -1.185 1.00 0.00 C ATOM 306 C LEU A 18 -2.872 -1.066 -0.139 1.00 0.00 C ATOM 307 O LEU A 18 -4.043 -1.157 -0.491 1.00 0.00 O ATOM 308 CB LEU A 18 -0.936 -2.039 -1.504 1.00 0.00 C ATOM 309 CG LEU A 18 -1.761 -3.297 -1.806 1.00 0.00 C ATOM 310 CD1 LEU A 18 -2.660 -3.134 -3.038 1.00 0.00 C ATOM 311 CD2 LEU A 18 -0.816 -4.485 -2.018 1.00 0.00 C ATOM 0 H LEU A 18 0.055 -0.046 -0.586 1.00 0.00 H new ATOM 0 HA LEU A 18 -2.288 -0.511 -2.109 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.299 -1.819 -2.361 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.277 -2.242 -0.660 1.00 0.00 H new ATOM 0 HG LEU A 18 -2.414 -3.471 -0.950 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -3.220 -4.054 -3.204 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -3.355 -2.311 -2.875 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.044 -2.921 -3.912 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -1.400 -5.380 -2.233 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -0.151 -4.276 -2.856 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -0.225 -4.645 -1.116 1.00 0.00 H new ATOM 323 N LEU A 19 -2.490 -1.169 1.139 1.00 0.00 N ATOM 324 CA LEU A 19 -3.420 -1.398 2.238 1.00 0.00 C ATOM 325 C LEU A 19 -4.406 -0.236 2.338 1.00 0.00 C ATOM 326 O LEU A 19 -5.593 -0.477 2.532 1.00 0.00 O ATOM 327 CB LEU A 19 -2.660 -1.656 3.533 1.00 0.00 C ATOM 328 CG LEU A 19 -3.556 -1.950 4.758 1.00 0.00 C ATOM 329 CD1 LEU A 19 -2.816 -2.893 5.716 1.00 0.00 C ATOM 330 CD2 LEU A 19 -3.935 -0.686 5.546 1.00 0.00 C ATOM 0 H LEU A 19 -1.517 -1.094 1.437 1.00 0.00 H new ATOM 0 HA LEU A 19 -4.008 -2.295 2.044 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -1.986 -2.499 3.382 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -2.039 -0.788 3.754 1.00 0.00 H new ATOM 0 HG LEU A 19 -4.472 -2.397 4.371 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -3.446 -3.101 6.580 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -2.585 -3.826 5.202 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -1.890 -2.422 6.047 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -4.564 -0.960 6.393 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -3.030 -0.199 5.909 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -4.480 -0.002 4.896 1.00 0.00 H new ATOM 342 N LEU A 20 -3.940 1.011 2.195 1.00 0.00 N ATOM 343 CA LEU A 20 -4.804 2.184 2.263 1.00 0.00 C ATOM 344 C LEU A 20 -5.836 2.136 1.136 1.00 0.00 C ATOM 345 O LEU A 20 -7.014 2.366 1.386 1.00 0.00 O ATOM 346 CB LEU A 20 -3.961 3.470 2.209 1.00 0.00 C ATOM 347 CG LEU A 20 -4.798 4.765 2.216 1.00 0.00 C ATOM 348 CD1 LEU A 20 -5.647 4.910 3.486 1.00 0.00 C ATOM 349 CD2 LEU A 20 -3.856 5.970 2.100 1.00 0.00 C ATOM 0 H LEU A 20 -2.957 1.229 2.030 1.00 0.00 H new ATOM 0 HA LEU A 20 -5.343 2.184 3.211 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -3.281 3.483 3.061 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -3.345 3.452 1.310 1.00 0.00 H new ATOM 0 HG LEU A 20 -5.482 4.719 1.369 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -6.216 5.838 3.439 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -6.334 4.067 3.563 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -4.995 4.928 4.359 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -4.440 6.890 2.104 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -3.166 5.975 2.943 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -3.292 5.903 1.170 1.00 0.00 H new ATOM 361 N ILE A 21 -5.410 1.842 -0.095 1.00 0.00 N ATOM 362 CA ILE A 21 -6.305 1.757 -1.247 1.00 0.00 C ATOM 363 C ILE A 21 -7.290 0.603 -1.021 1.00 0.00 C ATOM 364 O ILE A 21 -8.474 0.763 -1.307 1.00 0.00 O ATOM 365 CB ILE A 21 -5.481 1.620 -2.552 1.00 0.00 C ATOM 366 CG1 ILE A 21 -4.682 2.921 -2.815 1.00 0.00 C ATOM 367 CG2 ILE A 21 -6.380 1.315 -3.767 1.00 0.00 C ATOM 368 CD1 ILE A 21 -3.586 2.767 -3.876 1.00 0.00 C ATOM 0 H ILE A 21 -4.432 1.656 -0.319 1.00 0.00 H new ATOM 0 HA ILE A 21 -6.891 2.670 -1.356 1.00 0.00 H new ATOM 0 HB ILE A 21 -4.795 0.783 -2.420 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -5.372 3.704 -3.129 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -4.228 3.253 -1.881 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -5.764 1.226 -4.662 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -6.913 0.379 -3.599 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -7.099 2.123 -3.900 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -3.070 3.718 -4.006 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -2.873 2.008 -3.555 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -4.035 2.466 -4.822 1.00 0.00 H new ATOM 380 N LEU A 22 -6.836 -0.543 -0.500 1.00 0.00 N ATOM 381 CA LEU A 22 -7.698 -1.691 -0.231 1.00 0.00 C ATOM 382 C LEU A 22 -8.794 -1.274 0.743 1.00 0.00 C ATOM 383 O LEU A 22 -9.968 -1.523 0.490 1.00 0.00 O ATOM 384 CB LEU A 22 -6.872 -2.855 0.335 1.00 0.00 C ATOM 385 CG LEU A 22 -7.704 -4.114 0.653 1.00 0.00 C ATOM 386 CD1 LEU A 22 -8.423 -4.679 -0.579 1.00 0.00 C ATOM 387 CD2 LEU A 22 -6.778 -5.191 1.233 1.00 0.00 C ATOM 0 H LEU A 22 -5.858 -0.697 -0.254 1.00 0.00 H new ATOM 0 HA LEU A 22 -8.159 -2.031 -1.159 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -6.093 -3.117 -0.381 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -6.370 -2.524 1.244 1.00 0.00 H new ATOM 0 HG LEU A 22 -8.471 -3.825 1.371 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -8.992 -5.564 -0.294 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -9.100 -3.926 -0.982 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -7.688 -4.949 -1.337 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -7.358 -6.085 1.461 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -6.004 -5.436 0.505 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -6.313 -4.818 2.145 1.00 0.00 H new ATOM 399 N LEU A 23 -8.398 -0.628 1.842 1.00 0.00 N ATOM 400 CA LEU A 23 -9.287 -0.132 2.882 1.00 0.00 C ATOM 401 C LEU A 23 -10.304 0.838 2.276 1.00 0.00 C ATOM 402 O LEU A 23 -11.483 0.765 2.608 1.00 0.00 O ATOM 403 CB LEU A 23 -8.437 0.501 3.998 1.00 0.00 C ATOM 404 CG LEU A 23 -9.262 0.948 5.219 1.00 0.00 C ATOM 405 CD1 LEU A 23 -8.416 0.815 6.493 1.00 0.00 C ATOM 406 CD2 LEU A 23 -9.742 2.404 5.121 1.00 0.00 C ATOM 0 H LEU A 23 -7.416 -0.432 2.034 1.00 0.00 H new ATOM 0 HA LEU A 23 -9.862 -0.944 3.327 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -7.683 -0.217 4.322 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -7.904 1.362 3.594 1.00 0.00 H new ATOM 0 HG LEU A 23 -10.139 0.301 5.249 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -9.003 1.132 7.355 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -8.114 -0.224 6.622 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -7.529 1.443 6.408 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -10.317 2.658 6.011 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -8.880 3.067 5.044 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -10.370 2.522 4.238 1.00 0.00 H new ATOM 418 N LEU A 24 -9.859 1.722 1.378 1.00 0.00 N ATOM 419 CA LEU A 24 -10.694 2.704 0.693 1.00 0.00 C ATOM 420 C LEU A 24 -11.781 1.965 -0.091 1.00 0.00 C ATOM 421 O LEU A 24 -12.969 2.212 0.106 1.00 0.00 O ATOM 422 CB LEU A 24 -9.804 3.572 -0.222 1.00 0.00 C ATOM 423 CG LEU A 24 -10.378 4.949 -0.588 1.00 0.00 C ATOM 424 CD1 LEU A 24 -9.312 5.741 -1.358 1.00 0.00 C ATOM 425 CD2 LEU A 24 -11.653 4.895 -1.439 1.00 0.00 C ATOM 0 H LEU A 24 -8.878 1.773 1.102 1.00 0.00 H new ATOM 0 HA LEU A 24 -11.185 3.368 1.405 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -8.841 3.717 0.268 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -9.613 3.021 -1.143 1.00 0.00 H new ATOM 0 HG LEU A 24 -10.650 5.427 0.353 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -9.708 6.721 -1.624 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -8.428 5.864 -0.733 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -9.042 5.201 -2.265 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -11.991 5.909 -1.652 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -11.444 4.378 -2.375 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -12.431 4.360 -0.895 1.00 0.00 H new ATOM 437 N ILE A 25 -11.374 1.040 -0.965 1.00 0.00 N ATOM 438 CA ILE A 25 -12.285 0.249 -1.790 1.00 0.00 C ATOM 439 C ILE A 25 -13.190 -0.629 -0.920 1.00 0.00 C ATOM 440 O ILE A 25 -14.296 -0.962 -1.343 1.00 0.00 O ATOM 441 CB ILE A 25 -11.481 -0.523 -2.867 1.00 0.00 C ATOM 442 CG1 ILE A 25 -10.723 0.426 -3.831 1.00 0.00 C ATOM 443 CG2 ILE A 25 -12.343 -1.499 -3.690 1.00 0.00 C ATOM 444 CD1 ILE A 25 -11.597 1.367 -4.673 1.00 0.00 C ATOM 0 H ILE A 25 -10.390 0.819 -1.120 1.00 0.00 H new ATOM 0 HA ILE A 25 -12.967 0.905 -2.331 1.00 0.00 H new ATOM 0 HB ILE A 25 -10.757 -1.108 -2.301 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -10.032 1.032 -3.245 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -10.120 -0.180 -4.507 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -11.718 -2.006 -4.425 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -12.792 -2.237 -3.025 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -13.130 -0.946 -4.203 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -10.961 1.983 -5.309 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -12.271 0.778 -5.295 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -12.181 2.009 -4.013 1.00 0.00 H new