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= 0.916 K(o=0.92,f=-4.9!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 156:sc= 0.526 (180deg=-0.832) USER MOD ----------------------------------------------------------------- ATOM 56 N PRO A 5 18.429 2.427 2.785 1.00 0.00 N ATOM 57 CA PRO A 5 17.286 2.567 3.685 1.00 0.00 C ATOM 58 C PRO A 5 16.060 3.201 3.026 1.00 0.00 C ATOM 59 O PRO A 5 14.934 2.899 3.428 1.00 0.00 O ATOM 60 CB PRO A 5 17.788 3.352 4.903 1.00 0.00 C ATOM 61 CG PRO A 5 19.073 4.024 4.420 1.00 0.00 C ATOM 62 CD PRO A 5 19.608 3.045 3.378 1.00 0.00 C ATOM 0 HA PRO A 5 16.922 1.584 3.984 1.00 0.00 H new ATOM 0 HB2 PRO A 5 17.054 4.088 5.231 1.00 0.00 H new ATOM 0 HB3 PRO A 5 17.979 2.692 5.750 1.00 0.00 H new ATOM 0 HG2 PRO A 5 18.876 5.005 3.987 1.00 0.00 H new ATOM 0 HG3 PRO A 5 19.781 4.171 5.235 1.00 0.00 H new ATOM 0 HD2 PRO A 5 20.203 3.560 2.624 1.00 0.00 H new ATOM 0 HD3 PRO A 5 20.254 2.297 3.837 1.00 0.00 H new ATOM 70 N VAL A 6 16.250 4.071 2.031 1.00 0.00 N ATOM 71 CA VAL A 6 15.146 4.704 1.320 1.00 0.00 C ATOM 72 C VAL A 6 14.440 3.614 0.502 1.00 0.00 C ATOM 73 O VAL A 6 13.214 3.615 0.430 1.00 0.00 O ATOM 74 CB VAL A 6 15.668 5.870 0.449 1.00 0.00 C ATOM 75 CG1 VAL A 6 14.516 6.624 -0.230 1.00 0.00 C ATOM 76 CG2 VAL A 6 16.480 6.875 1.286 1.00 0.00 C ATOM 0 H VAL A 6 17.172 4.353 1.699 1.00 0.00 H new ATOM 0 HA VAL A 6 14.427 5.146 2.009 1.00 0.00 H new ATOM 0 HB VAL A 6 16.309 5.424 -0.311 1.00 0.00 H new ATOM 0 HG11 VAL A 6 14.919 7.437 -0.834 1.00 0.00 H new ATOM 0 HG12 VAL A 6 13.959 5.939 -0.869 1.00 0.00 H new ATOM 0 HG13 VAL A 6 13.850 7.033 0.530 1.00 0.00 H new ATOM 0 HG21 VAL A 6 16.833 7.682 0.644 1.00 0.00 H new ATOM 0 HG22 VAL A 6 15.849 7.287 2.073 1.00 0.00 H new ATOM 0 HG23 VAL A 6 17.335 6.368 1.734 1.00 0.00 H new ATOM 86 N HIS A 7 15.178 2.672 -0.103 1.00 0.00 N ATOM 87 CA HIS A 7 14.574 1.591 -0.870 1.00 0.00 C ATOM 88 C HIS A 7 13.816 0.666 0.072 1.00 0.00 C ATOM 89 O HIS A 7 12.726 0.229 -0.289 1.00 0.00 O ATOM 90 CB HIS A 7 15.604 0.858 -1.734 1.00 0.00 C ATOM 91 CG HIS A 7 15.783 1.605 -3.025 1.00 0.00 C ATOM 92 ND1 HIS A 7 16.735 2.561 -3.298 1.00 0.00 N ATOM 93 CD2 HIS A 7 14.886 1.592 -4.058 1.00 0.00 C ATOM 94 CE1 HIS A 7 16.412 3.117 -4.480 1.00 0.00 C ATOM 95 NE2 HIS A 7 15.277 2.576 -4.968 1.00 0.00 N ATOM 0 H HIS A 7 16.197 2.644 -0.071 1.00 0.00 H new ATOM 0 HA HIS A 7 13.857 2.009 -1.577 1.00 0.00 H new ATOM 0 HB2 HIS A 7 16.555 0.786 -1.206 1.00 0.00 H new ATOM 0 HB3 HIS A 7 15.272 -0.161 -1.932 1.00 0.00 H new ATOM 0 HD1 HIS A 7 17.535 2.803 -2.714 1.00 0.00 H new ATOM 0 HD2 HIS A 7 14.031 0.939 -4.152 1.00 0.00 H new ATOM 0 HE1 HIS A 7 16.984 3.891 -4.971 1.00 0.00 H new ATOM 103 N LEU A 8 14.338 0.400 1.278 1.00 0.00 N ATOM 104 CA LEU A 8 13.635 -0.445 2.247 1.00 0.00 C ATOM 105 C LEU A 8 12.277 0.221 2.509 1.00 0.00 C ATOM 106 O LEU A 8 11.239 -0.440 2.482 1.00 0.00 O ATOM 107 CB LEU A 8 14.432 -0.630 3.551 1.00 0.00 C ATOM 108 CG LEU A 8 15.827 -1.267 3.385 1.00 0.00 C ATOM 109 CD1 LEU A 8 16.497 -1.397 4.756 1.00 0.00 C ATOM 110 CD2 LEU A 8 15.777 -2.643 2.711 1.00 0.00 C ATOM 0 H LEU A 8 15.238 0.756 1.602 1.00 0.00 H new ATOM 0 HA LEU A 8 13.508 -1.450 1.845 1.00 0.00 H new ATOM 0 HB2 LEU A 8 14.549 0.343 4.027 1.00 0.00 H new ATOM 0 HB3 LEU A 8 13.846 -1.249 4.231 1.00 0.00 H new ATOM 0 HG LEU A 8 16.404 -0.609 2.735 1.00 0.00 H new ATOM 0 HD11 LEU A 8 17.483 -1.847 4.638 1.00 0.00 H new ATOM 0 HD12 LEU A 8 16.601 -0.409 5.205 1.00 0.00 H new ATOM 0 HD13 LEU A 8 15.885 -2.027 5.402 1.00 0.00 H new ATOM 0 HD21 LEU A 8 16.788 -3.041 2.621 1.00 0.00 H new ATOM 0 HD22 LEU A 8 15.172 -3.321 3.313 1.00 0.00 H new ATOM 0 HD23 LEU A 8 15.336 -2.546 1.719 1.00 0.00 H new ATOM 122 N LYS A 9 12.286 1.547 2.711 1.00 0.00 N ATOM 123 CA LYS A 9 11.092 2.353 2.929 1.00 0.00 C ATOM 124 C LYS A 9 10.166 2.200 1.723 1.00 0.00 C ATOM 125 O LYS A 9 9.013 1.828 1.902 1.00 0.00 O ATOM 126 CB LYS A 9 11.481 3.831 3.167 1.00 0.00 C ATOM 127 CG LYS A 9 11.113 4.306 4.577 1.00 0.00 C ATOM 128 CD LYS A 9 12.026 3.737 5.674 1.00 0.00 C ATOM 129 CE LYS A 9 13.333 4.530 5.812 1.00 0.00 C ATOM 130 NZ LYS A 9 14.073 4.172 7.047 1.00 0.00 N ATOM 0 H LYS A 9 13.147 2.094 2.726 1.00 0.00 H new ATOM 0 HA LYS A 9 10.565 2.010 3.819 1.00 0.00 H new ATOM 0 HB2 LYS A 9 12.553 3.952 3.013 1.00 0.00 H new ATOM 0 HB3 LYS A 9 10.980 4.460 2.431 1.00 0.00 H new ATOM 0 HG2 LYS A 9 11.157 5.395 4.608 1.00 0.00 H new ATOM 0 HG3 LYS A 9 10.082 4.022 4.790 1.00 0.00 H new ATOM 0 HD2 LYS A 9 11.496 3.746 6.626 1.00 0.00 H new ATOM 0 HD3 LYS A 9 12.257 2.696 5.448 1.00 0.00 H new ATOM 0 HE2 LYS A 9 13.964 4.342 4.944 1.00 0.00 H new ATOM 0 HE3 LYS A 9 13.111 5.597 5.819 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 14.949 4.730 7.101 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 13.481 4.375 7.878 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 14.309 3.159 7.029 1.00 0.00 H new ATOM 144 N ARG A 10 10.650 2.421 0.498 1.00 0.00 N ATOM 145 CA ARG A 10 9.877 2.311 -0.735 1.00 0.00 C ATOM 146 C ARG A 10 9.210 0.943 -0.890 1.00 0.00 C ATOM 147 O ARG A 10 8.104 0.881 -1.415 1.00 0.00 O ATOM 148 CB ARG A 10 10.808 2.669 -1.911 1.00 0.00 C ATOM 149 CG ARG A 10 10.050 3.108 -3.173 1.00 0.00 C ATOM 150 CD ARG A 10 10.863 4.113 -4.008 1.00 0.00 C ATOM 151 NE ARG A 10 11.936 3.509 -4.832 1.00 0.00 N ATOM 152 CZ ARG A 10 11.897 3.275 -6.155 1.00 0.00 C ATOM 153 NH1 ARG A 10 10.769 3.425 -6.850 1.00 0.00 N ATOM 154 NH2 ARG A 10 13.005 2.888 -6.782 1.00 0.00 N ATOM 0 H ARG A 10 11.621 2.689 0.335 1.00 0.00 H new ATOM 0 HA ARG A 10 9.043 3.013 -0.712 1.00 0.00 H new ATOM 0 HB2 ARG A 10 11.481 3.469 -1.602 1.00 0.00 H new ATOM 0 HB3 ARG A 10 11.429 1.805 -2.150 1.00 0.00 H new ATOM 0 HG2 ARG A 10 9.819 2.233 -3.781 1.00 0.00 H new ATOM 0 HG3 ARG A 10 9.099 3.558 -2.888 1.00 0.00 H new ATOM 0 HD2 ARG A 10 10.182 4.655 -4.664 1.00 0.00 H new ATOM 0 HD3 ARG A 10 11.309 4.846 -3.336 1.00 0.00 H new ATOM 0 HE ARG A 10 12.792 3.243 -4.345 1.00 0.00 H new ATOM 0 HH11 ARG A 10 9.915 3.722 -6.378 1.00 0.00 H new ATOM 0 HH12 ARG A 10 10.760 3.242 -7.853 1.00 0.00 H new ATOM 0 HH21 ARG A 10 13.873 2.772 -6.259 1.00 0.00 H new ATOM 0 HH22 ARG A 10 12.986 2.708 -7.786 1.00 0.00 H new ATOM 168 N LEU A 11 9.835 -0.148 -0.431 1.00 0.00 N ATOM 169 CA LEU A 11 9.271 -1.495 -0.536 1.00 0.00 C ATOM 170 C LEU A 11 8.123 -1.656 0.459 1.00 0.00 C ATOM 171 O LEU A 11 7.256 -2.509 0.282 1.00 0.00 O ATOM 172 CB LEU A 11 10.363 -2.563 -0.316 1.00 0.00 C ATOM 173 CG LEU A 11 10.915 -3.144 -1.634 1.00 0.00 C ATOM 174 CD1 LEU A 11 11.606 -2.097 -2.517 1.00 0.00 C ATOM 175 CD2 LEU A 11 11.915 -4.263 -1.318 1.00 0.00 C ATOM 0 H LEU A 11 10.747 -0.119 0.024 1.00 0.00 H new ATOM 0 HA LEU A 11 8.875 -1.637 -1.541 1.00 0.00 H new ATOM 0 HB2 LEU A 11 11.183 -2.124 0.252 1.00 0.00 H new ATOM 0 HB3 LEU A 11 9.954 -3.373 0.288 1.00 0.00 H new ATOM 0 HG LEU A 11 10.059 -3.523 -2.192 1.00 0.00 H new ATOM 0 HD11 LEU A 11 11.971 -2.572 -3.427 1.00 0.00 H new ATOM 0 HD12 LEU A 11 10.894 -1.313 -2.777 1.00 0.00 H new ATOM 0 HD13 LEU A 11 12.445 -1.660 -1.975 1.00 0.00 H new ATOM 0 HD21 LEU A 11 12.306 -4.675 -2.248 1.00 0.00 H new ATOM 0 HD22 LEU A 11 12.737 -3.860 -0.726 1.00 0.00 H new ATOM 0 HD23 LEU A 11 11.414 -5.050 -0.755 1.00 0.00 H new ATOM 187 N LYS A 12 8.143 -0.921 1.567 1.00 0.00 N ATOM 188 CA LYS A 12 7.090 -0.944 2.584 1.00 0.00 C ATOM 189 C LYS A 12 5.969 0.006 2.177 1.00 0.00 C ATOM 190 O LYS A 12 4.810 -0.354 2.328 1.00 0.00 O ATOM 191 CB LYS A 12 7.686 -0.610 3.962 1.00 0.00 C ATOM 192 CG LYS A 12 8.046 -1.833 4.831 1.00 0.00 C ATOM 193 CD LYS A 12 8.604 -3.065 4.090 1.00 0.00 C ATOM 194 CE LYS A 12 7.479 -4.053 3.718 1.00 0.00 C ATOM 195 NZ LYS A 12 7.504 -4.475 2.297 1.00 0.00 N ATOM 0 H LYS A 12 8.905 -0.280 1.790 1.00 0.00 H new ATOM 0 HA LYS A 12 6.657 -1.941 2.660 1.00 0.00 H new ATOM 0 HB2 LYS A 12 8.584 -0.010 3.817 1.00 0.00 H new ATOM 0 HB3 LYS A 12 6.974 0.008 4.509 1.00 0.00 H new ATOM 0 HG2 LYS A 12 8.781 -1.520 5.573 1.00 0.00 H new ATOM 0 HG3 LYS A 12 7.153 -2.139 5.376 1.00 0.00 H new ATOM 0 HD2 LYS A 12 9.123 -2.744 3.187 1.00 0.00 H new ATOM 0 HD3 LYS A 12 9.339 -3.568 4.718 1.00 0.00 H new ATOM 0 HE2 LYS A 12 7.559 -4.936 4.352 1.00 0.00 H new ATOM 0 HE3 LYS A 12 6.516 -3.591 3.934 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 7.028 -5.394 2.199 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 7.012 -3.767 1.716 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 8.490 -4.560 1.978 1.00 0.00 H new ATOM 209 N LEU A 13 6.308 1.167 1.621 1.00 0.00 N ATOM 210 CA LEU A 13 5.366 2.179 1.162 1.00 0.00 C ATOM 211 C LEU A 13 4.491 1.571 0.076 1.00 0.00 C ATOM 212 O LEU A 13 3.287 1.781 0.083 1.00 0.00 O ATOM 213 CB LEU A 13 6.123 3.416 0.650 1.00 0.00 C ATOM 214 CG LEU A 13 5.201 4.518 0.086 1.00 0.00 C ATOM 215 CD1 LEU A 13 4.220 5.054 1.135 1.00 0.00 C ATOM 216 CD2 LEU A 13 6.070 5.668 -0.436 1.00 0.00 C ATOM 0 H LEU A 13 7.281 1.436 1.474 1.00 0.00 H new ATOM 0 HA LEU A 13 4.731 2.506 1.986 1.00 0.00 H new ATOM 0 HB2 LEU A 13 6.715 3.832 1.465 1.00 0.00 H new ATOM 0 HB3 LEU A 13 6.823 3.107 -0.127 1.00 0.00 H new ATOM 0 HG LEU A 13 4.607 4.081 -0.717 1.00 0.00 H new ATOM 0 HD11 LEU A 13 3.595 5.827 0.687 1.00 0.00 H new ATOM 0 HD12 LEU A 13 3.590 4.240 1.494 1.00 0.00 H new ATOM 0 HD13 LEU A 13 4.777 5.477 1.971 1.00 0.00 H new ATOM 0 HD21 LEU A 13 5.430 6.454 -0.838 1.00 0.00 H new ATOM 0 HD22 LEU A 13 6.670 6.070 0.380 1.00 0.00 H new ATOM 0 HD23 LEU A 13 6.728 5.299 -1.222 1.00 0.00 H new ATOM 228 N LEU A 14 5.088 0.784 -0.823 1.00 0.00 N ATOM 229 CA LEU A 14 4.365 0.120 -1.899 1.00 0.00 C ATOM 230 C LEU A 14 3.268 -0.767 -1.305 1.00 0.00 C ATOM 231 O LEU A 14 2.164 -0.807 -1.840 1.00 0.00 O ATOM 232 CB LEU A 14 5.379 -0.664 -2.746 1.00 0.00 C ATOM 233 CG LEU A 14 4.797 -1.293 -4.031 1.00 0.00 C ATOM 234 CD1 LEU A 14 5.919 -1.374 -5.077 1.00 0.00 C ATOM 235 CD2 LEU A 14 4.240 -2.706 -3.809 1.00 0.00 C ATOM 0 H LEU A 14 6.090 0.592 -0.821 1.00 0.00 H new ATOM 0 HA LEU A 14 3.867 0.838 -2.551 1.00 0.00 H new ATOM 0 HB2 LEU A 14 6.195 0.004 -3.022 1.00 0.00 H new ATOM 0 HB3 LEU A 14 5.809 -1.456 -2.133 1.00 0.00 H new ATOM 0 HG LEU A 14 3.970 -0.664 -4.360 1.00 0.00 H new ATOM 0 HD11 LEU A 14 5.530 -1.816 -5.994 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.293 -0.372 -5.287 1.00 0.00 H new ATOM 0 HD13 LEU A 14 6.731 -1.992 -4.693 1.00 0.00 H new ATOM 0 HD21 LEU A 14 3.846 -3.093 -4.748 1.00 0.00 H new ATOM 0 HD22 LEU A 14 5.037 -3.359 -3.453 1.00 0.00 H new ATOM 0 HD23 LEU A 14 3.442 -2.670 -3.068 1.00 0.00 H new ATOM 247 N LEU A 15 3.568 -1.487 -0.215 1.00 0.00 N ATOM 248 CA LEU A 15 2.564 -2.348 0.417 1.00 0.00 C ATOM 249 C LEU A 15 1.517 -1.489 1.122 1.00 0.00 C ATOM 250 O LEU A 15 0.338 -1.818 1.070 1.00 0.00 O ATOM 251 CB LEU A 15 3.168 -3.359 1.404 1.00 0.00 C ATOM 252 CG LEU A 15 4.095 -4.417 0.778 1.00 0.00 C ATOM 253 CD1 LEU A 15 4.446 -5.467 1.841 1.00 0.00 C ATOM 254 CD2 LEU A 15 3.499 -5.133 -0.438 1.00 0.00 C ATOM 0 H LEU A 15 4.481 -1.490 0.239 1.00 0.00 H new ATOM 0 HA LEU A 15 2.100 -2.930 -0.379 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.729 -2.812 2.162 1.00 0.00 H new ATOM 0 HB3 LEU A 15 2.354 -3.871 1.917 1.00 0.00 H new ATOM 0 HG LEU A 15 4.976 -3.881 0.425 1.00 0.00 H new ATOM 0 HD11 LEU A 15 5.103 -6.220 1.405 1.00 0.00 H new ATOM 0 HD12 LEU A 15 4.952 -4.984 2.677 1.00 0.00 H new ATOM 0 HD13 LEU A 15 3.533 -5.944 2.197 1.00 0.00 H new ATOM 0 HD21 LEU A 15 4.215 -5.861 -0.818 1.00 0.00 H new ATOM 0 HD22 LEU A 15 2.582 -5.644 -0.146 1.00 0.00 H new ATOM 0 HD23 LEU A 15 3.275 -4.403 -1.216 1.00 0.00 H new ATOM 266 N LEU A 16 1.938 -0.401 1.776 1.00 0.00 N ATOM 267 CA LEU A 16 1.022 0.506 2.466 1.00 0.00 C ATOM 268 C LEU A 16 0.028 1.087 1.456 1.00 0.00 C ATOM 269 O LEU A 16 -1.142 1.234 1.781 1.00 0.00 O ATOM 270 CB LEU A 16 1.814 1.590 3.215 1.00 0.00 C ATOM 271 CG LEU A 16 0.920 2.546 4.040 1.00 0.00 C ATOM 272 CD1 LEU A 16 1.668 2.984 5.307 1.00 0.00 C ATOM 273 CD2 LEU A 16 0.531 3.811 3.259 1.00 0.00 C ATOM 0 H LEU A 16 2.919 -0.128 1.840 1.00 0.00 H new ATOM 0 HA LEU A 16 0.447 -0.035 3.217 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.531 1.110 3.881 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.388 2.173 2.495 1.00 0.00 H new ATOM 0 HG LEU A 16 0.010 1.996 4.282 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.037 3.657 5.887 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.911 2.107 5.907 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.587 3.499 5.027 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -0.096 4.446 3.885 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.432 4.356 2.976 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -0.019 3.529 2.361 1.00 0.00 H new ATOM 285 N LEU A 17 0.472 1.382 0.231 1.00 0.00 N ATOM 286 CA LEU A 17 -0.360 1.919 -0.833 1.00 0.00 C ATOM 287 C LEU A 17 -1.438 0.891 -1.177 1.00 0.00 C ATOM 288 O LEU A 17 -2.613 1.236 -1.223 1.00 0.00 O ATOM 289 CB LEU A 17 0.520 2.289 -2.045 1.00 0.00 C ATOM 290 CG LEU A 17 -0.041 3.411 -2.942 1.00 0.00 C ATOM 291 CD1 LEU A 17 0.981 3.715 -4.046 1.00 0.00 C ATOM 292 CD2 LEU A 17 -1.387 3.086 -3.593 1.00 0.00 C ATOM 0 H LEU A 17 1.444 1.248 -0.048 1.00 0.00 H new ATOM 0 HA LEU A 17 -0.859 2.834 -0.515 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.502 2.592 -1.682 1.00 0.00 H new ATOM 0 HB3 LEU A 17 0.666 1.397 -2.654 1.00 0.00 H new ATOM 0 HG LEU A 17 -0.214 4.268 -2.291 1.00 0.00 H new ATOM 0 HD11 LEU A 17 0.597 4.507 -4.689 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.920 4.036 -3.594 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.153 2.817 -4.640 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -1.708 3.928 -4.206 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -1.284 2.200 -4.220 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -2.130 2.898 -2.818 1.00 0.00 H new ATOM 304 N LEU A 18 -1.056 -0.376 -1.383 1.00 0.00 N ATOM 305 CA LEU A 18 -2.009 -1.437 -1.693 1.00 0.00 C ATOM 306 C LEU A 18 -3.041 -1.531 -0.566 1.00 0.00 C ATOM 307 O LEU A 18 -4.234 -1.647 -0.837 1.00 0.00 O ATOM 308 CB LEU A 18 -1.306 -2.789 -1.901 1.00 0.00 C ATOM 309 CG LEU A 18 -0.425 -2.864 -3.163 1.00 0.00 C ATOM 310 CD1 LEU A 18 0.400 -4.157 -3.135 1.00 0.00 C ATOM 311 CD2 LEU A 18 -1.253 -2.821 -4.454 1.00 0.00 C ATOM 0 H LEU A 18 -0.086 -0.687 -1.339 1.00 0.00 H new ATOM 0 HA LEU A 18 -2.511 -1.191 -2.629 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.688 -3.001 -1.029 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -2.062 -3.573 -1.954 1.00 0.00 H new ATOM 0 HG LEU A 18 0.228 -1.991 -3.158 1.00 0.00 H new ATOM 0 HD11 LEU A 18 1.023 -4.210 -4.028 1.00 0.00 H new ATOM 0 HD12 LEU A 18 1.034 -4.165 -2.249 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -0.271 -5.016 -3.109 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -0.587 -2.877 -5.315 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -1.942 -3.665 -4.473 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -1.819 -1.890 -4.492 1.00 0.00 H new ATOM 323 N LEU A 19 -2.588 -1.463 0.691 1.00 0.00 N ATOM 324 CA LEU A 19 -3.463 -1.518 1.856 1.00 0.00 C ATOM 325 C LEU A 19 -4.410 -0.315 1.870 1.00 0.00 C ATOM 326 O LEU A 19 -5.573 -0.475 2.232 1.00 0.00 O ATOM 327 CB LEU A 19 -2.644 -1.630 3.137 1.00 0.00 C ATOM 328 CG LEU A 19 -3.467 -1.611 4.442 1.00 0.00 C ATOM 329 CD1 LEU A 19 -4.435 -2.796 4.543 1.00 0.00 C ATOM 330 CD2 LEU A 19 -2.506 -1.643 5.637 1.00 0.00 C ATOM 0 H LEU A 19 -1.600 -1.368 0.924 1.00 0.00 H new ATOM 0 HA LEU A 19 -4.082 -2.413 1.796 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -2.068 -2.555 3.102 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -1.928 -0.809 3.165 1.00 0.00 H new ATOM 0 HG LEU A 19 -4.065 -0.700 4.443 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -4.989 -2.734 5.480 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -5.133 -2.768 3.706 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -3.872 -3.729 4.515 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -3.078 -1.630 6.565 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -1.904 -2.550 5.595 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -1.852 -0.772 5.602 1.00 0.00 H new ATOM 342 N LEU A 20 -3.944 0.876 1.477 1.00 0.00 N ATOM 343 CA LEU A 20 -4.777 2.071 1.444 1.00 0.00 C ATOM 344 C LEU A 20 -5.897 1.874 0.424 1.00 0.00 C ATOM 345 O LEU A 20 -7.044 2.189 0.724 1.00 0.00 O ATOM 346 CB LEU A 20 -3.926 3.314 1.134 1.00 0.00 C ATOM 347 CG LEU A 20 -4.743 4.619 1.028 1.00 0.00 C ATOM 348 CD1 LEU A 20 -5.474 4.963 2.332 1.00 0.00 C ATOM 349 CD2 LEU A 20 -3.796 5.767 0.662 1.00 0.00 C ATOM 0 H LEU A 20 -2.982 1.032 1.175 1.00 0.00 H new ATOM 0 HA LEU A 20 -5.230 2.234 2.422 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -3.173 3.430 1.913 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -3.393 3.153 0.197 1.00 0.00 H new ATOM 0 HG LEU A 20 -5.502 4.475 0.259 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -6.033 5.890 2.202 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -6.162 4.157 2.587 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -4.747 5.087 3.135 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -4.362 6.695 0.584 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -3.034 5.871 1.435 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -3.317 5.553 -0.293 1.00 0.00 H new ATOM 361 N ILE A 21 -5.585 1.357 -0.768 1.00 0.00 N ATOM 362 CA ILE A 21 -6.588 1.113 -1.804 1.00 0.00 C ATOM 363 C ILE A 21 -7.573 0.053 -1.295 1.00 0.00 C ATOM 364 O ILE A 21 -8.775 0.206 -1.499 1.00 0.00 O ATOM 365 CB ILE A 21 -5.909 0.727 -3.140 1.00 0.00 C ATOM 366 CG1 ILE A 21 -5.013 1.861 -3.693 1.00 0.00 C ATOM 367 CG2 ILE A 21 -6.926 0.299 -4.215 1.00 0.00 C ATOM 368 CD1 ILE A 21 -5.723 3.181 -4.027 1.00 0.00 C ATOM 0 H ILE A 21 -4.636 1.098 -1.039 1.00 0.00 H new ATOM 0 HA ILE A 21 -7.154 2.021 -2.012 1.00 0.00 H new ATOM 0 HB ILE A 21 -5.277 -0.130 -2.907 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -4.231 2.067 -2.962 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -4.519 1.499 -4.595 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -6.398 0.039 -5.132 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -7.487 -0.566 -3.861 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -7.614 1.121 -4.413 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -4.996 3.900 -4.406 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -6.485 3.002 -4.785 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -6.192 3.579 -3.128 1.00 0.00 H new ATOM 380 N LEU A 22 -7.094 -0.998 -0.617 1.00 0.00 N ATOM 381 CA LEU A 22 -7.957 -2.045 -0.077 1.00 0.00 C ATOM 382 C LEU A 22 -8.949 -1.421 0.899 1.00 0.00 C ATOM 383 O LEU A 22 -10.145 -1.669 0.803 1.00 0.00 O ATOM 384 CB LEU A 22 -7.112 -3.124 0.617 1.00 0.00 C ATOM 385 CG LEU A 22 -7.944 -4.281 1.209 1.00 0.00 C ATOM 386 CD1 LEU A 22 -8.749 -5.038 0.144 1.00 0.00 C ATOM 387 CD2 LEU A 22 -7.002 -5.262 1.917 1.00 0.00 C ATOM 0 H LEU A 22 -6.102 -1.142 -0.430 1.00 0.00 H new ATOM 0 HA LEU A 22 -8.508 -2.521 -0.888 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -6.399 -3.531 -0.100 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -6.532 -2.661 1.415 1.00 0.00 H new ATOM 0 HG LEU A 22 -8.658 -3.846 1.908 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -9.315 -5.840 0.618 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -9.437 -4.351 -0.349 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -8.068 -5.461 -0.594 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -7.582 -6.083 2.339 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -6.282 -5.657 1.200 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -6.472 -4.744 2.716 1.00 0.00 H new ATOM 399 N LEU A 23 -8.441 -0.604 1.825 1.00 0.00 N ATOM 400 CA LEU A 23 -9.223 0.099 2.831 1.00 0.00 C ATOM 401 C LEU A 23 -10.263 1.000 2.160 1.00 0.00 C ATOM 402 O LEU A 23 -11.400 1.053 2.617 1.00 0.00 O ATOM 403 CB LEU A 23 -8.263 0.876 3.750 1.00 0.00 C ATOM 404 CG LEU A 23 -8.979 1.573 4.922 1.00 0.00 C ATOM 405 CD1 LEU A 23 -8.065 1.592 6.156 1.00 0.00 C ATOM 406 CD2 LEU A 23 -9.373 3.025 4.608 1.00 0.00 C ATOM 0 H LEU A 23 -7.442 -0.411 1.893 1.00 0.00 H new ATOM 0 HA LEU A 23 -9.780 -0.607 3.447 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -7.514 0.190 4.146 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -7.731 1.623 3.161 1.00 0.00 H new ATOM 0 HG LEU A 23 -9.889 1.002 5.105 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -8.578 2.086 6.981 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -7.819 0.569 6.442 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -7.149 2.134 5.922 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -9.873 3.461 5.473 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -8.478 3.603 4.377 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -10.047 3.042 3.752 1.00 0.00 H new ATOM 418 N LEU A 24 -9.882 1.690 1.080 1.00 0.00 N ATOM 419 CA LEU A 24 -10.750 2.579 0.313 1.00 0.00 C ATOM 420 C LEU A 24 -11.933 1.768 -0.217 1.00 0.00 C ATOM 421 O LEU A 24 -13.088 2.133 -0.004 1.00 0.00 O ATOM 422 CB LEU A 24 -9.932 3.220 -0.828 1.00 0.00 C ATOM 423 CG LEU A 24 -10.484 4.548 -1.371 1.00 0.00 C ATOM 424 CD1 LEU A 24 -9.454 5.151 -2.337 1.00 0.00 C ATOM 425 CD2 LEU A 24 -11.822 4.416 -2.105 1.00 0.00 C ATOM 0 H LEU A 24 -8.934 1.642 0.708 1.00 0.00 H new ATOM 0 HA LEU A 24 -11.140 3.384 0.936 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -8.915 3.387 -0.473 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -9.870 2.508 -1.651 1.00 0.00 H new ATOM 0 HG LEU A 24 -10.663 5.187 -0.506 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -9.833 6.094 -2.730 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -8.518 5.328 -1.807 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -9.279 4.459 -3.161 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -12.142 5.397 -2.457 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -11.705 3.746 -2.956 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -12.572 4.012 -1.425 1.00 0.00 H new ATOM 437 N ILE A 25 -11.640 0.649 -0.885 1.00 0.00 N ATOM 438 CA ILE A 25 -12.654 -0.237 -1.448 1.00 0.00 C ATOM 439 C ILE A 25 -13.513 -0.828 -0.333 1.00 0.00 C ATOM 440 O ILE A 25 -14.705 -1.036 -0.541 1.00 0.00 O ATOM 441 CB ILE A 25 -11.996 -1.294 -2.372 1.00 0.00 C ATOM 442 CG1 ILE A 25 -11.322 -0.605 -3.585 1.00 0.00 C ATOM 443 CG2 ILE A 25 -13.016 -2.336 -2.875 1.00 0.00 C ATOM 444 CD1 ILE A 25 -10.341 -1.512 -4.339 1.00 0.00 C ATOM 0 H ILE A 25 -10.684 0.333 -1.050 1.00 0.00 H new ATOM 0 HA ILE A 25 -13.335 0.328 -2.085 1.00 0.00 H new ATOM 0 HB ILE A 25 -11.244 -1.815 -1.779 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -12.095 -0.266 -4.275 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -10.791 0.282 -3.240 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -12.512 -3.057 -3.519 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -13.456 -2.855 -2.023 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -13.802 -1.833 -3.439 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -9.907 -0.963 -5.175 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -9.547 -1.831 -3.663 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -10.870 -2.387 -4.715 1.00 0.00 H new