USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=2 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 HE2:sc= 0.469 K(o=0.47,f=-4.7!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 164:sc= -1.01 (180deg=-1.58) USER MOD ----------------------------------------------------------------- ATOM 56 N PRO A 5 18.367 0.562 1.592 1.00 0.00 N ATOM 57 CA PRO A 5 17.585 1.298 2.585 1.00 0.00 C ATOM 58 C PRO A 5 16.414 2.019 1.907 1.00 0.00 C ATOM 59 O PRO A 5 15.277 1.963 2.379 1.00 0.00 O ATOM 60 CB PRO A 5 18.571 2.235 3.293 1.00 0.00 C ATOM 61 CG PRO A 5 19.772 2.311 2.347 1.00 0.00 C ATOM 62 CD PRO A 5 19.766 0.953 1.646 1.00 0.00 C ATOM 0 HA PRO A 5 17.120 0.648 3.326 1.00 0.00 H new ATOM 0 HB2 PRO A 5 18.134 3.219 3.459 1.00 0.00 H new ATOM 0 HB3 PRO A 5 18.858 1.845 4.269 1.00 0.00 H new ATOM 0 HG2 PRO A 5 19.670 3.130 1.635 1.00 0.00 H new ATOM 0 HG3 PRO A 5 20.701 2.476 2.892 1.00 0.00 H new ATOM 0 HD2 PRO A 5 20.195 1.023 0.646 1.00 0.00 H new ATOM 0 HD3 PRO A 5 20.359 0.222 2.196 1.00 0.00 H new ATOM 70 N VAL A 6 16.669 2.650 0.756 1.00 0.00 N ATOM 71 CA VAL A 6 15.640 3.346 -0.003 1.00 0.00 C ATOM 72 C VAL A 6 14.601 2.338 -0.515 1.00 0.00 C ATOM 73 O VAL A 6 13.427 2.686 -0.617 1.00 0.00 O ATOM 74 CB VAL A 6 16.270 4.187 -1.135 1.00 0.00 C ATOM 75 CG1 VAL A 6 17.097 5.338 -0.540 1.00 0.00 C ATOM 76 CG2 VAL A 6 17.161 3.372 -2.092 1.00 0.00 C ATOM 0 H VAL A 6 17.595 2.689 0.330 1.00 0.00 H new ATOM 0 HA VAL A 6 15.118 4.049 0.646 1.00 0.00 H new ATOM 0 HB VAL A 6 15.435 4.569 -1.723 1.00 0.00 H new ATOM 0 HG11 VAL A 6 17.537 5.925 -1.346 1.00 0.00 H new ATOM 0 HG12 VAL A 6 16.451 5.976 0.063 1.00 0.00 H new ATOM 0 HG13 VAL A 6 17.890 4.930 0.086 1.00 0.00 H new ATOM 0 HG21 VAL A 6 17.568 4.030 -2.860 1.00 0.00 H new ATOM 0 HG22 VAL A 6 17.979 2.920 -1.531 1.00 0.00 H new ATOM 0 HG23 VAL A 6 16.568 2.588 -2.563 1.00 0.00 H new ATOM 86 N HIS A 7 14.994 1.097 -0.838 1.00 0.00 N ATOM 87 CA HIS A 7 14.059 0.081 -1.303 1.00 0.00 C ATOM 88 C HIS A 7 13.176 -0.346 -0.143 1.00 0.00 C ATOM 89 O HIS A 7 11.972 -0.475 -0.337 1.00 0.00 O ATOM 90 CB HIS A 7 14.760 -1.109 -1.968 1.00 0.00 C ATOM 91 CG HIS A 7 14.910 -0.867 -3.444 1.00 0.00 C ATOM 92 ND1 HIS A 7 16.076 -0.637 -4.139 1.00 0.00 N ATOM 93 CD2 HIS A 7 13.864 -0.721 -4.311 1.00 0.00 C ATOM 94 CE1 HIS A 7 15.727 -0.326 -5.402 1.00 0.00 C ATOM 95 NE2 HIS A 7 14.386 -0.341 -5.549 1.00 0.00 N ATOM 0 H HIS A 7 15.961 0.779 -0.783 1.00 0.00 H new ATOM 0 HA HIS A 7 13.435 0.515 -2.085 1.00 0.00 H new ATOM 0 HB2 HIS A 7 15.740 -1.262 -1.516 1.00 0.00 H new ATOM 0 HB3 HIS A 7 14.185 -2.020 -1.798 1.00 0.00 H new ATOM 0 HD1 HIS A 7 17.024 -0.692 -3.768 1.00 0.00 H new ATOM 0 HD2 HIS A 7 12.820 -0.872 -4.080 1.00 0.00 H new ATOM 0 HE1 HIS A 7 16.427 -0.095 -6.192 1.00 0.00 H new ATOM 103 N LEU A 8 13.728 -0.527 1.061 1.00 0.00 N ATOM 104 CA LEU A 8 12.934 -0.900 2.228 1.00 0.00 C ATOM 105 C LEU A 8 11.901 0.214 2.449 1.00 0.00 C ATOM 106 O LEU A 8 10.729 -0.072 2.696 1.00 0.00 O ATOM 107 CB LEU A 8 13.827 -1.124 3.462 1.00 0.00 C ATOM 108 CG LEU A 8 14.779 -2.335 3.344 1.00 0.00 C ATOM 109 CD1 LEU A 8 15.750 -2.349 4.528 1.00 0.00 C ATOM 110 CD2 LEU A 8 14.029 -3.673 3.292 1.00 0.00 C ATOM 0 H LEU A 8 14.725 -0.420 1.249 1.00 0.00 H new ATOM 0 HA LEU A 8 12.422 -1.848 2.062 1.00 0.00 H new ATOM 0 HB2 LEU A 8 14.420 -0.226 3.635 1.00 0.00 H new ATOM 0 HB3 LEU A 8 13.191 -1.260 4.337 1.00 0.00 H new ATOM 0 HG LEU A 8 15.321 -2.223 2.405 1.00 0.00 H new ATOM 0 HD11 LEU A 8 16.419 -3.205 4.440 1.00 0.00 H new ATOM 0 HD12 LEU A 8 16.335 -1.430 4.529 1.00 0.00 H new ATOM 0 HD13 LEU A 8 15.188 -2.422 5.459 1.00 0.00 H new ATOM 0 HD21 LEU A 8 14.747 -4.489 3.209 1.00 0.00 H new ATOM 0 HD22 LEU A 8 13.442 -3.797 4.202 1.00 0.00 H new ATOM 0 HD23 LEU A 8 13.365 -3.685 2.428 1.00 0.00 H new ATOM 122 N LYS A 9 12.312 1.481 2.293 1.00 0.00 N ATOM 123 CA LYS A 9 11.440 2.646 2.434 1.00 0.00 C ATOM 124 C LYS A 9 10.334 2.558 1.377 1.00 0.00 C ATOM 125 O LYS A 9 9.158 2.632 1.727 1.00 0.00 O ATOM 126 CB LYS A 9 12.272 3.941 2.292 1.00 0.00 C ATOM 127 CG LYS A 9 11.668 5.172 2.991 1.00 0.00 C ATOM 128 CD LYS A 9 12.034 5.208 4.484 1.00 0.00 C ATOM 129 CE LYS A 9 11.638 6.521 5.188 1.00 0.00 C ATOM 130 NZ LYS A 9 10.174 6.742 5.274 1.00 0.00 N ATOM 0 H LYS A 9 13.275 1.724 2.062 1.00 0.00 H new ATOM 0 HA LYS A 9 10.976 2.665 3.420 1.00 0.00 H new ATOM 0 HB2 LYS A 9 13.268 3.763 2.696 1.00 0.00 H new ATOM 0 HB3 LYS A 9 12.393 4.165 1.232 1.00 0.00 H new ATOM 0 HG2 LYS A 9 12.026 6.080 2.505 1.00 0.00 H new ATOM 0 HG3 LYS A 9 10.584 5.159 2.881 1.00 0.00 H new ATOM 0 HD2 LYS A 9 11.546 4.374 4.989 1.00 0.00 H new ATOM 0 HD3 LYS A 9 13.109 5.060 4.589 1.00 0.00 H new ATOM 0 HE2 LYS A 9 12.055 6.521 6.195 1.00 0.00 H new ATOM 0 HE3 LYS A 9 12.091 7.357 4.656 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 9.987 7.643 5.759 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 9.771 6.774 4.316 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 9.736 5.964 5.808 1.00 0.00 H new ATOM 144 N ARG A 10 10.687 2.364 0.101 1.00 0.00 N ATOM 145 CA ARG A 10 9.769 2.249 -1.021 1.00 0.00 C ATOM 146 C ARG A 10 8.791 1.093 -0.833 1.00 0.00 C ATOM 147 O ARG A 10 7.636 1.233 -1.216 1.00 0.00 O ATOM 148 CB ARG A 10 10.625 2.095 -2.291 1.00 0.00 C ATOM 149 CG ARG A 10 9.848 2.299 -3.594 1.00 0.00 C ATOM 150 CD ARG A 10 10.802 2.661 -4.744 1.00 0.00 C ATOM 151 NE ARG A 10 11.477 1.506 -5.378 1.00 0.00 N ATOM 152 CZ ARG A 10 11.040 0.793 -6.430 1.00 0.00 C ATOM 153 NH1 ARG A 10 9.819 0.986 -6.929 1.00 0.00 N ATOM 154 NH2 ARG A 10 11.838 -0.117 -6.981 1.00 0.00 N ATOM 0 H ARG A 10 11.663 2.280 -0.182 1.00 0.00 H new ATOM 0 HA ARG A 10 9.145 3.139 -1.101 1.00 0.00 H new ATOM 0 HB2 ARG A 10 11.445 2.812 -2.253 1.00 0.00 H new ATOM 0 HB3 ARG A 10 11.071 1.100 -2.298 1.00 0.00 H new ATOM 0 HG2 ARG A 10 9.299 1.390 -3.842 1.00 0.00 H new ATOM 0 HG3 ARG A 10 9.111 3.091 -3.463 1.00 0.00 H new ATOM 0 HD2 ARG A 10 10.240 3.199 -5.507 1.00 0.00 H new ATOM 0 HD3 ARG A 10 11.562 3.345 -4.365 1.00 0.00 H new ATOM 0 HE ARG A 10 12.369 1.221 -4.973 1.00 0.00 H new ATOM 0 HH11 ARG A 10 9.202 1.683 -6.512 1.00 0.00 H new ATOM 0 HH12 ARG A 10 9.502 0.437 -7.728 1.00 0.00 H new ATOM 0 HH21 ARG A 10 12.774 -0.269 -6.605 1.00 0.00 H new ATOM 0 HH22 ARG A 10 11.514 -0.663 -7.780 1.00 0.00 H new ATOM 168 N LEU A 11 9.220 -0.030 -0.253 1.00 0.00 N ATOM 169 CA LEU A 11 8.377 -1.196 -0.018 1.00 0.00 C ATOM 170 C LEU A 11 7.395 -0.850 1.087 1.00 0.00 C ATOM 171 O LEU A 11 6.244 -1.266 1.043 1.00 0.00 O ATOM 172 CB LEU A 11 9.225 -2.424 0.359 1.00 0.00 C ATOM 173 CG LEU A 11 9.949 -3.056 -0.848 1.00 0.00 C ATOM 174 CD1 LEU A 11 11.069 -3.982 -0.359 1.00 0.00 C ATOM 175 CD2 LEU A 11 8.984 -3.851 -1.737 1.00 0.00 C ATOM 0 H LEU A 11 10.179 -0.153 0.071 1.00 0.00 H new ATOM 0 HA LEU A 11 7.836 -1.454 -0.928 1.00 0.00 H new ATOM 0 HB2 LEU A 11 9.964 -2.132 1.106 1.00 0.00 H new ATOM 0 HB3 LEU A 11 8.583 -3.173 0.822 1.00 0.00 H new ATOM 0 HG LEU A 11 10.368 -2.244 -1.442 1.00 0.00 H new ATOM 0 HD11 LEU A 11 11.576 -4.425 -1.217 1.00 0.00 H new ATOM 0 HD12 LEU A 11 11.785 -3.408 0.229 1.00 0.00 H new ATOM 0 HD13 LEU A 11 10.644 -4.773 0.259 1.00 0.00 H new ATOM 0 HD21 LEU A 11 9.532 -4.280 -2.576 1.00 0.00 H new ATOM 0 HD22 LEU A 11 8.528 -4.651 -1.154 1.00 0.00 H new ATOM 0 HD23 LEU A 11 8.206 -3.187 -2.114 1.00 0.00 H new ATOM 187 N LYS A 12 7.836 -0.123 2.116 1.00 0.00 N ATOM 188 CA LYS A 12 6.946 0.283 3.198 1.00 0.00 C ATOM 189 C LYS A 12 5.899 1.250 2.654 1.00 0.00 C ATOM 190 O LYS A 12 4.739 1.098 3.009 1.00 0.00 O ATOM 191 CB LYS A 12 7.732 0.869 4.386 1.00 0.00 C ATOM 192 CG LYS A 12 7.812 -0.103 5.578 1.00 0.00 C ATOM 193 CD LYS A 12 8.565 -1.418 5.284 1.00 0.00 C ATOM 194 CE LYS A 12 7.726 -2.685 5.530 1.00 0.00 C ATOM 195 NZ LYS A 12 6.544 -2.775 4.642 1.00 0.00 N ATOM 0 H LYS A 12 8.800 0.194 2.220 1.00 0.00 H new ATOM 0 HA LYS A 12 6.429 -0.594 3.588 1.00 0.00 H new ATOM 0 HB2 LYS A 12 8.741 1.123 4.060 1.00 0.00 H new ATOM 0 HB3 LYS A 12 7.258 1.796 4.709 1.00 0.00 H new ATOM 0 HG2 LYS A 12 8.302 0.403 6.410 1.00 0.00 H new ATOM 0 HG3 LYS A 12 6.800 -0.344 5.902 1.00 0.00 H new ATOM 0 HD2 LYS A 12 8.898 -1.410 4.246 1.00 0.00 H new ATOM 0 HD3 LYS A 12 9.459 -1.460 5.906 1.00 0.00 H new ATOM 0 HE2 LYS A 12 8.353 -3.564 5.382 1.00 0.00 H new ATOM 0 HE3 LYS A 12 7.396 -2.700 6.569 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 6.175 -3.747 4.653 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 5.808 -2.121 4.977 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 6.818 -2.520 3.672 1.00 0.00 H new ATOM 209 N LEU A 13 6.295 2.198 1.805 1.00 0.00 N ATOM 210 CA LEU A 13 5.401 3.181 1.205 1.00 0.00 C ATOM 211 C LEU A 13 4.371 2.451 0.355 1.00 0.00 C ATOM 212 O LEU A 13 3.179 2.606 0.586 1.00 0.00 O ATOM 213 CB LEU A 13 6.219 4.209 0.401 1.00 0.00 C ATOM 214 CG LEU A 13 5.398 5.404 -0.137 1.00 0.00 C ATOM 215 CD1 LEU A 13 6.363 6.557 -0.442 1.00 0.00 C ATOM 216 CD2 LEU A 13 4.612 5.096 -1.421 1.00 0.00 C ATOM 0 H LEU A 13 7.266 2.304 1.511 1.00 0.00 H new ATOM 0 HA LEU A 13 4.865 3.739 1.972 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.021 4.591 1.033 1.00 0.00 H new ATOM 0 HB3 LEU A 13 6.691 3.701 -0.440 1.00 0.00 H new ATOM 0 HG LEU A 13 4.669 5.653 0.634 1.00 0.00 H new ATOM 0 HD11 LEU A 13 5.802 7.410 -0.823 1.00 0.00 H new ATOM 0 HD12 LEU A 13 6.886 6.845 0.470 1.00 0.00 H new ATOM 0 HD13 LEU A 13 7.088 6.236 -1.190 1.00 0.00 H new ATOM 0 HD21 LEU A 13 4.063 5.984 -1.733 1.00 0.00 H new ATOM 0 HD22 LEU A 13 5.304 4.801 -2.210 1.00 0.00 H new ATOM 0 HD23 LEU A 13 3.910 4.284 -1.232 1.00 0.00 H new ATOM 228 N LEU A 14 4.832 1.634 -0.595 1.00 0.00 N ATOM 229 CA LEU A 14 3.978 0.870 -1.495 1.00 0.00 C ATOM 230 C LEU A 14 3.000 -0.005 -0.722 1.00 0.00 C ATOM 231 O LEU A 14 1.826 -0.041 -1.071 1.00 0.00 O ATOM 232 CB LEU A 14 4.866 0.043 -2.443 1.00 0.00 C ATOM 233 CG LEU A 14 4.089 -0.778 -3.499 1.00 0.00 C ATOM 234 CD1 LEU A 14 4.960 -0.918 -4.755 1.00 0.00 C ATOM 235 CD2 LEU A 14 3.729 -2.193 -3.017 1.00 0.00 C ATOM 0 H LEU A 14 5.828 1.485 -0.760 1.00 0.00 H new ATOM 0 HA LEU A 14 3.372 1.554 -2.089 1.00 0.00 H new ATOM 0 HB2 LEU A 14 5.551 0.716 -2.958 1.00 0.00 H new ATOM 0 HB3 LEU A 14 5.475 -0.638 -1.848 1.00 0.00 H new ATOM 0 HG LEU A 14 3.160 -0.243 -3.697 1.00 0.00 H new ATOM 0 HD11 LEU A 14 4.423 -1.495 -5.508 1.00 0.00 H new ATOM 0 HD12 LEU A 14 5.189 0.071 -5.151 1.00 0.00 H new ATOM 0 HD13 LEU A 14 5.888 -1.430 -4.499 1.00 0.00 H new ATOM 0 HD21 LEU A 14 3.185 -2.718 -3.803 1.00 0.00 H new ATOM 0 HD22 LEU A 14 4.642 -2.740 -2.780 1.00 0.00 H new ATOM 0 HD23 LEU A 14 3.104 -2.126 -2.126 1.00 0.00 H new ATOM 247 N LEU A 15 3.465 -0.706 0.317 1.00 0.00 N ATOM 248 CA LEU A 15 2.580 -1.577 1.090 1.00 0.00 C ATOM 249 C LEU A 15 1.556 -0.771 1.885 1.00 0.00 C ATOM 250 O LEU A 15 0.420 -1.217 2.007 1.00 0.00 O ATOM 251 CB LEU A 15 3.378 -2.539 1.984 1.00 0.00 C ATOM 252 CG LEU A 15 4.000 -3.699 1.175 1.00 0.00 C ATOM 253 CD1 LEU A 15 5.090 -4.398 2.000 1.00 0.00 C ATOM 254 CD2 LEU A 15 2.954 -4.740 0.761 1.00 0.00 C ATOM 0 H LEU A 15 4.433 -0.688 0.637 1.00 0.00 H new ATOM 0 HA LEU A 15 2.021 -2.190 0.383 1.00 0.00 H new ATOM 0 HB2 LEU A 15 4.168 -1.988 2.494 1.00 0.00 H new ATOM 0 HB3 LEU A 15 2.723 -2.945 2.755 1.00 0.00 H new ATOM 0 HG LEU A 15 4.428 -3.261 0.273 1.00 0.00 H new ATOM 0 HD11 LEU A 15 5.520 -5.213 1.418 1.00 0.00 H new ATOM 0 HD12 LEU A 15 5.871 -3.681 2.252 1.00 0.00 H new ATOM 0 HD13 LEU A 15 4.654 -4.797 2.916 1.00 0.00 H new ATOM 0 HD21 LEU A 15 3.437 -5.536 0.195 1.00 0.00 H new ATOM 0 HD22 LEU A 15 2.487 -5.160 1.652 1.00 0.00 H new ATOM 0 HD23 LEU A 15 2.193 -4.265 0.142 1.00 0.00 H new ATOM 266 N LEU A 16 1.937 0.384 2.440 1.00 0.00 N ATOM 267 CA LEU A 16 1.005 1.220 3.193 1.00 0.00 C ATOM 268 C LEU A 16 -0.046 1.764 2.229 1.00 0.00 C ATOM 269 O LEU A 16 -1.225 1.770 2.562 1.00 0.00 O ATOM 270 CB LEU A 16 1.732 2.371 3.910 1.00 0.00 C ATOM 271 CG LEU A 16 2.452 1.930 5.199 1.00 0.00 C ATOM 272 CD1 LEU A 16 3.434 3.020 5.646 1.00 0.00 C ATOM 273 CD2 LEU A 16 1.471 1.643 6.343 1.00 0.00 C ATOM 0 H LEU A 16 2.884 0.758 2.380 1.00 0.00 H new ATOM 0 HA LEU A 16 0.527 0.617 3.965 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.460 2.812 3.229 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.011 3.151 4.154 1.00 0.00 H new ATOM 0 HG LEU A 16 2.984 1.007 4.970 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.940 2.702 6.558 1.00 0.00 H new ATOM 0 HD12 LEU A 16 4.172 3.189 4.862 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.889 3.945 5.837 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.026 1.336 7.230 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.899 2.544 6.567 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.790 0.845 6.047 1.00 0.00 H new ATOM 285 N LEU A 17 0.367 2.197 1.034 1.00 0.00 N ATOM 286 CA LEU A 17 -0.534 2.718 0.022 1.00 0.00 C ATOM 287 C LEU A 17 -1.492 1.621 -0.427 1.00 0.00 C ATOM 288 O LEU A 17 -2.681 1.884 -0.555 1.00 0.00 O ATOM 289 CB LEU A 17 0.263 3.302 -1.156 1.00 0.00 C ATOM 290 CG LEU A 17 -0.625 3.835 -2.302 1.00 0.00 C ATOM 291 CD1 LEU A 17 -1.554 4.969 -1.849 1.00 0.00 C ATOM 292 CD2 LEU A 17 0.277 4.345 -3.432 1.00 0.00 C ATOM 0 H LEU A 17 1.346 2.192 0.747 1.00 0.00 H new ATOM 0 HA LEU A 17 -1.127 3.529 0.444 1.00 0.00 H new ATOM 0 HB2 LEU A 17 0.894 4.112 -0.790 1.00 0.00 H new ATOM 0 HB3 LEU A 17 0.928 2.533 -1.550 1.00 0.00 H new ATOM 0 HG LEU A 17 -1.256 3.013 -2.641 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -2.155 5.306 -2.693 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -2.210 4.607 -1.058 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -0.957 5.800 -1.474 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.340 4.724 -4.247 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.914 5.146 -3.056 1.00 0.00 H new ATOM 0 HD23 LEU A 17 0.899 3.528 -3.798 1.00 0.00 H new ATOM 304 N LEU A 18 -0.999 0.400 -0.662 1.00 0.00 N ATOM 305 CA LEU A 18 -1.816 -0.724 -1.072 1.00 0.00 C ATOM 306 C LEU A 18 -2.876 -0.965 0.004 1.00 0.00 C ATOM 307 O LEU A 18 -4.046 -1.126 -0.327 1.00 0.00 O ATOM 308 CB LEU A 18 -0.901 -1.937 -1.305 1.00 0.00 C ATOM 309 CG LEU A 18 -1.671 -3.250 -1.501 1.00 0.00 C ATOM 310 CD1 LEU A 18 -2.580 -3.227 -2.736 1.00 0.00 C ATOM 311 CD2 LEU A 18 -0.680 -4.413 -1.621 1.00 0.00 C ATOM 0 H LEU A 18 -0.009 0.172 -0.569 1.00 0.00 H new ATOM 0 HA LEU A 18 -2.339 -0.532 -2.009 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.282 -1.753 -2.183 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.226 -2.043 -0.455 1.00 0.00 H new ATOM 0 HG LEU A 18 -2.312 -3.379 -0.629 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -3.099 -4.182 -2.824 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -3.311 -2.425 -2.635 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -1.977 -3.058 -3.628 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -1.228 -5.345 -1.760 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -0.025 -4.246 -2.476 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -0.081 -4.476 -0.712 1.00 0.00 H new ATOM 323 N LEU A 19 -2.474 -0.974 1.281 1.00 0.00 N ATOM 324 CA LEU A 19 -3.394 -1.173 2.394 1.00 0.00 C ATOM 325 C LEU A 19 -4.431 -0.048 2.436 1.00 0.00 C ATOM 326 O LEU A 19 -5.601 -0.325 2.679 1.00 0.00 O ATOM 327 CB LEU A 19 -2.627 -1.305 3.705 1.00 0.00 C ATOM 328 CG LEU A 19 -3.514 -1.449 4.960 1.00 0.00 C ATOM 329 CD1 LEU A 19 -4.375 -2.719 4.924 1.00 0.00 C ATOM 330 CD2 LEU A 19 -2.614 -1.489 6.201 1.00 0.00 C ATOM 0 H LEU A 19 -1.503 -0.843 1.565 1.00 0.00 H new ATOM 0 HA LEU A 19 -3.937 -2.106 2.247 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -1.970 -2.172 3.640 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -1.989 -0.430 3.826 1.00 0.00 H new ATOM 0 HG LEU A 19 -4.189 -0.594 4.991 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -4.980 -2.774 5.829 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -5.028 -2.691 4.052 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -3.729 -3.595 4.866 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -3.230 -1.591 7.094 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -1.934 -2.338 6.130 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -2.037 -0.566 6.262 1.00 0.00 H new ATOM 342 N LEU A 20 -4.024 1.204 2.196 1.00 0.00 N ATOM 343 CA LEU A 20 -4.927 2.350 2.196 1.00 0.00 C ATOM 344 C LEU A 20 -5.967 2.174 1.095 1.00 0.00 C ATOM 345 O LEU A 20 -7.155 2.331 1.356 1.00 0.00 O ATOM 346 CB LEU A 20 -4.125 3.656 2.051 1.00 0.00 C ATOM 347 CG LEU A 20 -4.990 4.936 2.096 1.00 0.00 C ATOM 348 CD1 LEU A 20 -4.150 6.094 2.653 1.00 0.00 C ATOM 349 CD2 LEU A 20 -5.515 5.366 0.716 1.00 0.00 C ATOM 0 H LEU A 20 -3.054 1.447 1.996 1.00 0.00 H new ATOM 0 HA LEU A 20 -5.459 2.411 3.145 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -3.382 3.704 2.847 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -3.580 3.632 1.108 1.00 0.00 H new ATOM 0 HG LEU A 20 -5.848 4.705 2.728 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -4.756 7.000 2.687 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -3.811 5.847 3.659 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -3.286 6.259 2.009 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -6.114 6.271 0.820 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -4.674 5.563 0.052 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -6.130 4.570 0.296 1.00 0.00 H new ATOM 361 N ILE A 21 -5.536 1.853 -0.127 1.00 0.00 N ATOM 362 CA ILE A 21 -6.426 1.648 -1.265 1.00 0.00 C ATOM 363 C ILE A 21 -7.384 0.493 -0.950 1.00 0.00 C ATOM 364 O ILE A 21 -8.579 0.622 -1.199 1.00 0.00 O ATOM 365 CB ILE A 21 -5.592 1.449 -2.554 1.00 0.00 C ATOM 366 CG1 ILE A 21 -4.831 2.736 -2.962 1.00 0.00 C ATOM 367 CG2 ILE A 21 -6.431 0.941 -3.739 1.00 0.00 C ATOM 368 CD1 ILE A 21 -5.700 3.930 -3.384 1.00 0.00 C ATOM 0 H ILE A 21 -4.549 1.728 -0.353 1.00 0.00 H new ATOM 0 HA ILE A 21 -7.046 2.526 -1.446 1.00 0.00 H new ATOM 0 HB ILE A 21 -4.863 0.677 -2.307 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -4.206 3.045 -2.124 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -4.161 2.491 -3.786 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -5.791 0.821 -4.613 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -6.879 -0.019 -3.483 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -7.219 1.661 -3.962 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -5.059 4.772 -3.647 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -6.306 3.652 -4.246 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -6.353 4.215 -2.559 1.00 0.00 H new ATOM 380 N LEU A 22 -6.887 -0.612 -0.381 1.00 0.00 N ATOM 381 CA LEU A 22 -7.700 -1.771 -0.020 1.00 0.00 C ATOM 382 C LEU A 22 -8.788 -1.340 0.959 1.00 0.00 C ATOM 383 O LEU A 22 -9.960 -1.638 0.745 1.00 0.00 O ATOM 384 CB LEU A 22 -6.793 -2.871 0.561 1.00 0.00 C ATOM 385 CG LEU A 22 -7.499 -4.221 0.816 1.00 0.00 C ATOM 386 CD1 LEU A 22 -6.452 -5.344 0.788 1.00 0.00 C ATOM 387 CD2 LEU A 22 -8.220 -4.291 2.172 1.00 0.00 C ATOM 0 H LEU A 22 -5.898 -0.724 -0.158 1.00 0.00 H new ATOM 0 HA LEU A 22 -8.193 -2.183 -0.900 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -5.960 -3.035 -0.123 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -6.369 -2.515 1.500 1.00 0.00 H new ATOM 0 HG LEU A 22 -8.250 -4.330 0.033 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -6.941 -6.302 0.967 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -5.964 -5.362 -0.187 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -5.707 -5.166 1.564 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -8.693 -5.267 2.283 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -7.499 -4.144 2.976 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -8.981 -3.512 2.220 1.00 0.00 H new ATOM 399 N LEU A 23 -8.400 -0.636 2.024 1.00 0.00 N ATOM 400 CA LEU A 23 -9.298 -0.136 3.054 1.00 0.00 C ATOM 401 C LEU A 23 -10.361 0.778 2.446 1.00 0.00 C ATOM 402 O LEU A 23 -11.527 0.686 2.820 1.00 0.00 O ATOM 403 CB LEU A 23 -8.461 0.564 4.139 1.00 0.00 C ATOM 404 CG LEU A 23 -9.295 1.044 5.343 1.00 0.00 C ATOM 405 CD1 LEU A 23 -8.450 0.964 6.622 1.00 0.00 C ATOM 406 CD2 LEU A 23 -9.789 2.492 5.193 1.00 0.00 C ATOM 0 H LEU A 23 -7.424 -0.394 2.194 1.00 0.00 H new ATOM 0 HA LEU A 23 -9.839 -0.960 3.519 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -7.690 -0.122 4.491 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -7.949 1.419 3.697 1.00 0.00 H new ATOM 0 HG LEU A 23 -10.166 0.390 5.394 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -9.042 1.304 7.471 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -8.137 -0.067 6.787 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -7.570 1.598 6.517 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -10.370 2.771 6.072 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -8.933 3.160 5.096 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -10.415 2.573 4.304 1.00 0.00 H new ATOM 418 N LEU A 24 -9.970 1.654 1.518 1.00 0.00 N ATOM 419 CA LEU A 24 -10.881 2.573 0.852 1.00 0.00 C ATOM 420 C LEU A 24 -11.895 1.785 0.026 1.00 0.00 C ATOM 421 O LEU A 24 -13.090 2.061 0.110 1.00 0.00 O ATOM 422 CB LEU A 24 -10.095 3.565 -0.031 1.00 0.00 C ATOM 423 CG LEU A 24 -10.012 5.003 0.514 1.00 0.00 C ATOM 424 CD1 LEU A 24 -11.384 5.691 0.540 1.00 0.00 C ATOM 425 CD2 LEU A 24 -9.358 5.077 1.899 1.00 0.00 C ATOM 0 H LEU A 24 -9.002 1.742 1.208 1.00 0.00 H new ATOM 0 HA LEU A 24 -11.420 3.151 1.602 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -9.082 3.185 -0.164 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -10.557 3.593 -1.018 1.00 0.00 H new ATOM 0 HG LEU A 24 -9.370 5.541 -0.183 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -11.276 6.703 0.932 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -11.788 5.734 -0.471 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -12.063 5.125 1.178 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -9.327 6.114 2.232 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -9.938 4.486 2.607 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -8.343 4.683 1.844 1.00 0.00 H new ATOM 437 N ILE A 25 -11.438 0.803 -0.757 1.00 0.00 N ATOM 438 CA ILE A 25 -12.316 -0.018 -1.586 1.00 0.00 C ATOM 439 C ILE A 25 -13.244 -0.843 -0.703 1.00 0.00 C ATOM 440 O ILE A 25 -14.395 -1.051 -1.077 1.00 0.00 O ATOM 441 CB ILE A 25 -11.494 -0.849 -2.603 1.00 0.00 C ATOM 442 CG1 ILE A 25 -10.819 0.093 -3.630 1.00 0.00 C ATOM 443 CG2 ILE A 25 -12.357 -1.889 -3.346 1.00 0.00 C ATOM 444 CD1 ILE A 25 -9.728 -0.588 -4.467 1.00 0.00 C ATOM 0 H ILE A 25 -10.451 0.558 -0.832 1.00 0.00 H new ATOM 0 HA ILE A 25 -12.961 0.618 -2.192 1.00 0.00 H new ATOM 0 HB ILE A 25 -10.737 -1.393 -2.038 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -11.581 0.493 -4.299 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -10.383 0.940 -3.101 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -11.734 -2.445 -4.047 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -12.797 -2.579 -2.625 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -13.151 -1.380 -3.892 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -9.301 0.133 -5.164 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -8.945 -0.964 -3.808 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -10.162 -1.418 -5.025 1.00 0.00 H new