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+ 164:sc= -0.0255 (180deg=-0.52) USER MOD ----------------------------------------------------------------- ATOM 56 N PRO A 5 18.542 1.270 2.552 1.00 0.00 N ATOM 57 CA PRO A 5 17.332 1.660 3.272 1.00 0.00 C ATOM 58 C PRO A 5 16.253 2.283 2.384 1.00 0.00 C ATOM 59 O PRO A 5 15.068 2.114 2.668 1.00 0.00 O ATOM 60 CB PRO A 5 17.784 2.571 4.421 1.00 0.00 C ATOM 61 CG PRO A 5 19.205 2.989 4.042 1.00 0.00 C ATOM 62 CD PRO A 5 19.717 1.815 3.213 1.00 0.00 C ATOM 0 HA PRO A 5 16.829 0.776 3.663 1.00 0.00 H new ATOM 0 HB2 PRO A 5 17.129 3.437 4.522 1.00 0.00 H new ATOM 0 HB3 PRO A 5 17.766 2.045 5.375 1.00 0.00 H new ATOM 0 HG2 PRO A 5 19.211 3.916 3.469 1.00 0.00 H new ATOM 0 HG3 PRO A 5 19.822 3.156 4.925 1.00 0.00 H new ATOM 0 HD2 PRO A 5 20.461 2.142 2.486 1.00 0.00 H new ATOM 0 HD3 PRO A 5 20.195 1.067 3.845 1.00 0.00 H new ATOM 70 N VAL A 6 16.620 2.962 1.293 1.00 0.00 N ATOM 71 CA VAL A 6 15.645 3.563 0.387 1.00 0.00 C ATOM 72 C VAL A 6 14.753 2.468 -0.227 1.00 0.00 C ATOM 73 O VAL A 6 13.561 2.703 -0.425 1.00 0.00 O ATOM 74 CB VAL A 6 16.368 4.461 -0.644 1.00 0.00 C ATOM 75 CG1 VAL A 6 17.408 3.715 -1.498 1.00 0.00 C ATOM 76 CG2 VAL A 6 15.377 5.194 -1.556 1.00 0.00 C ATOM 0 H VAL A 6 17.591 3.108 1.018 1.00 0.00 H new ATOM 0 HA VAL A 6 14.968 4.223 0.929 1.00 0.00 H new ATOM 0 HB VAL A 6 16.912 5.191 -0.044 1.00 0.00 H new ATOM 0 HG11 VAL A 6 17.872 4.411 -2.197 1.00 0.00 H new ATOM 0 HG12 VAL A 6 18.173 3.288 -0.849 1.00 0.00 H new ATOM 0 HG13 VAL A 6 16.917 2.916 -2.054 1.00 0.00 H new ATOM 0 HG21 VAL A 6 15.925 5.814 -2.265 1.00 0.00 H new ATOM 0 HG22 VAL A 6 14.776 4.465 -2.100 1.00 0.00 H new ATOM 0 HG23 VAL A 6 14.725 5.825 -0.952 1.00 0.00 H new ATOM 86 N HIS A 7 15.290 1.271 -0.510 1.00 0.00 N ATOM 87 CA HIS A 7 14.504 0.179 -1.075 1.00 0.00 C ATOM 88 C HIS A 7 13.497 -0.280 -0.028 1.00 0.00 C ATOM 89 O HIS A 7 12.319 -0.442 -0.336 1.00 0.00 O ATOM 90 CB HIS A 7 15.378 -1.021 -1.471 1.00 0.00 C ATOM 91 CG HIS A 7 16.258 -0.808 -2.672 1.00 0.00 C ATOM 92 ND1 HIS A 7 17.556 -0.348 -2.666 1.00 0.00 N ATOM 93 CD2 HIS A 7 15.952 -1.173 -3.955 1.00 0.00 C ATOM 94 CE1 HIS A 7 18.011 -0.406 -3.926 1.00 0.00 C ATOM 95 NE2 HIS A 7 17.090 -0.954 -4.738 1.00 0.00 N ATOM 0 H HIS A 7 16.271 1.041 -0.353 1.00 0.00 H new ATOM 0 HA HIS A 7 14.012 0.547 -1.975 1.00 0.00 H new ATOM 0 HB2 HIS A 7 16.008 -1.286 -0.622 1.00 0.00 H new ATOM 0 HB3 HIS A 7 14.728 -1.874 -1.664 1.00 0.00 H new ATOM 0 HD2 HIS A 7 15.004 -1.560 -4.300 1.00 0.00 H new ATOM 0 HE1 HIS A 7 18.983 -0.060 -4.245 1.00 0.00 H new ATOM 0 HE2 HIS A 7 17.200 -1.168 -5.729 1.00 0.00 H new ATOM 103 N LEU A 8 13.954 -0.486 1.213 1.00 0.00 N ATOM 104 CA LEU A 8 13.093 -0.914 2.311 1.00 0.00 C ATOM 105 C LEU A 8 11.965 0.110 2.459 1.00 0.00 C ATOM 106 O LEU A 8 10.800 -0.267 2.581 1.00 0.00 O ATOM 107 CB LEU A 8 13.896 -1.076 3.617 1.00 0.00 C ATOM 108 CG LEU A 8 14.669 -2.407 3.743 1.00 0.00 C ATOM 109 CD1 LEU A 8 15.777 -2.585 2.693 1.00 0.00 C ATOM 110 CD2 LEU A 8 15.297 -2.490 5.137 1.00 0.00 C ATOM 0 H LEU A 8 14.930 -0.360 1.479 1.00 0.00 H new ATOM 0 HA LEU A 8 12.666 -1.893 2.092 1.00 0.00 H new ATOM 0 HB2 LEU A 8 14.605 -0.252 3.695 1.00 0.00 H new ATOM 0 HB3 LEU A 8 13.211 -0.989 4.461 1.00 0.00 H new ATOM 0 HG LEU A 8 13.943 -3.203 3.575 1.00 0.00 H new ATOM 0 HD11 LEU A 8 16.274 -3.543 2.847 1.00 0.00 H new ATOM 0 HD12 LEU A 8 15.340 -2.559 1.695 1.00 0.00 H new ATOM 0 HD13 LEU A 8 16.504 -1.779 2.791 1.00 0.00 H new ATOM 0 HD21 LEU A 8 15.845 -3.427 5.234 1.00 0.00 H new ATOM 0 HD22 LEU A 8 15.981 -1.653 5.278 1.00 0.00 H new ATOM 0 HD23 LEU A 8 14.512 -2.448 5.893 1.00 0.00 H new ATOM 122 N LYS A 9 12.295 1.408 2.394 1.00 0.00 N ATOM 123 CA LYS A 9 11.331 2.495 2.499 1.00 0.00 C ATOM 124 C LYS A 9 10.315 2.364 1.369 1.00 0.00 C ATOM 125 O LYS A 9 9.118 2.354 1.633 1.00 0.00 O ATOM 126 CB LYS A 9 12.061 3.855 2.467 1.00 0.00 C ATOM 127 CG LYS A 9 11.280 4.985 3.157 1.00 0.00 C ATOM 128 CD LYS A 9 11.521 4.987 4.676 1.00 0.00 C ATOM 129 CE LYS A 9 10.727 6.114 5.355 1.00 0.00 C ATOM 130 NZ LYS A 9 11.010 6.204 6.808 1.00 0.00 N ATOM 0 H LYS A 9 13.255 1.729 2.265 1.00 0.00 H new ATOM 0 HA LYS A 9 10.798 2.439 3.448 1.00 0.00 H new ATOM 0 HB2 LYS A 9 13.033 3.748 2.949 1.00 0.00 H new ATOM 0 HB3 LYS A 9 12.248 4.134 1.430 1.00 0.00 H new ATOM 0 HG2 LYS A 9 11.580 5.945 2.738 1.00 0.00 H new ATOM 0 HG3 LYS A 9 10.215 4.869 2.956 1.00 0.00 H new ATOM 0 HD2 LYS A 9 11.227 4.025 5.096 1.00 0.00 H new ATOM 0 HD3 LYS A 9 12.584 5.112 4.880 1.00 0.00 H new ATOM 0 HE2 LYS A 9 10.970 7.064 4.880 1.00 0.00 H new ATOM 0 HE3 LYS A 9 9.661 5.946 5.204 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 10.452 6.978 7.223 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 10.754 5.307 7.268 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 12.023 6.391 6.954 1.00 0.00 H new ATOM 144 N ARG A 10 10.765 2.214 0.121 1.00 0.00 N ATOM 145 CA ARG A 10 9.920 2.072 -1.056 1.00 0.00 C ATOM 146 C ARG A 10 8.966 0.884 -0.937 1.00 0.00 C ATOM 147 O ARG A 10 7.817 1.007 -1.352 1.00 0.00 O ATOM 148 CB ARG A 10 10.839 1.914 -2.285 1.00 0.00 C ATOM 149 CG ARG A 10 10.102 2.014 -3.625 1.00 0.00 C ATOM 150 CD ARG A 10 9.725 3.465 -3.954 1.00 0.00 C ATOM 151 NE ARG A 10 8.304 3.579 -4.332 1.00 0.00 N ATOM 152 CZ ARG A 10 7.763 4.380 -5.267 1.00 0.00 C ATOM 153 NH1 ARG A 10 8.521 5.213 -5.980 1.00 0.00 N ATOM 154 NH2 ARG A 10 6.449 4.348 -5.485 1.00 0.00 N ATOM 0 H ARG A 10 11.760 2.188 -0.100 1.00 0.00 H new ATOM 0 HA ARG A 10 9.294 2.959 -1.158 1.00 0.00 H new ATOM 0 HB2 ARG A 10 11.613 2.680 -2.249 1.00 0.00 H new ATOM 0 HB3 ARG A 10 11.342 0.949 -2.229 1.00 0.00 H new ATOM 0 HG2 ARG A 10 10.732 1.612 -4.419 1.00 0.00 H new ATOM 0 HG3 ARG A 10 9.201 1.402 -3.592 1.00 0.00 H new ATOM 0 HD2 ARG A 10 9.925 4.099 -3.091 1.00 0.00 H new ATOM 0 HD3 ARG A 10 10.350 3.829 -4.769 1.00 0.00 H new ATOM 0 HE ARG A 10 7.654 2.979 -3.824 1.00 0.00 H new ATOM 0 HH11 ARG A 10 9.528 5.250 -5.820 1.00 0.00 H new ATOM 0 HH12 ARG A 10 8.094 5.814 -6.685 1.00 0.00 H new ATOM 0 HH21 ARG A 10 5.857 3.718 -4.944 1.00 0.00 H new ATOM 0 HH22 ARG A 10 6.035 4.954 -6.193 1.00 0.00 H new ATOM 168 N LEU A 11 9.422 -0.251 -0.399 1.00 0.00 N ATOM 169 CA LEU A 11 8.625 -1.467 -0.246 1.00 0.00 C ATOM 170 C LEU A 11 7.604 -1.295 0.866 1.00 0.00 C ATOM 171 O LEU A 11 6.588 -1.988 0.896 1.00 0.00 O ATOM 172 CB LEU A 11 9.536 -2.681 0.033 1.00 0.00 C ATOM 173 CG LEU A 11 9.868 -3.500 -1.232 1.00 0.00 C ATOM 174 CD1 LEU A 11 10.630 -2.700 -2.298 1.00 0.00 C ATOM 175 CD2 LEU A 11 10.702 -4.723 -0.838 1.00 0.00 C ATOM 0 H LEU A 11 10.376 -0.350 -0.051 1.00 0.00 H new ATOM 0 HA LEU A 11 8.090 -1.650 -1.178 1.00 0.00 H new ATOM 0 HB2 LEU A 11 10.464 -2.333 0.486 1.00 0.00 H new ATOM 0 HB3 LEU A 11 9.050 -3.331 0.761 1.00 0.00 H new ATOM 0 HG LEU A 11 8.915 -3.792 -1.674 1.00 0.00 H new ATOM 0 HD11 LEU A 11 10.830 -3.339 -3.159 1.00 0.00 H new ATOM 0 HD12 LEU A 11 10.029 -1.846 -2.611 1.00 0.00 H new ATOM 0 HD13 LEU A 11 11.573 -2.346 -1.882 1.00 0.00 H new ATOM 0 HD21 LEU A 11 10.939 -5.304 -1.729 1.00 0.00 H new ATOM 0 HD22 LEU A 11 11.626 -4.395 -0.362 1.00 0.00 H new ATOM 0 HD23 LEU A 11 10.135 -5.341 -0.142 1.00 0.00 H new ATOM 187 N LYS A 12 7.882 -0.436 1.842 1.00 0.00 N ATOM 188 CA LYS A 12 6.951 -0.180 2.931 1.00 0.00 C ATOM 189 C LYS A 12 5.938 0.873 2.496 1.00 0.00 C ATOM 190 O LYS A 12 4.764 0.714 2.800 1.00 0.00 O ATOM 191 CB LYS A 12 7.713 0.125 4.223 1.00 0.00 C ATOM 192 CG LYS A 12 7.825 -1.134 5.109 1.00 0.00 C ATOM 193 CD LYS A 12 8.620 -2.309 4.490 1.00 0.00 C ATOM 194 CE LYS A 12 7.840 -3.628 4.311 1.00 0.00 C ATOM 195 NZ LYS A 12 6.699 -3.552 3.362 1.00 0.00 N ATOM 0 H LYS A 12 8.750 0.096 1.899 1.00 0.00 H new ATOM 0 HA LYS A 12 6.363 -1.067 3.166 1.00 0.00 H new ATOM 0 HB2 LYS A 12 8.710 0.495 3.983 1.00 0.00 H new ATOM 0 HB3 LYS A 12 7.203 0.916 4.772 1.00 0.00 H new ATOM 0 HG2 LYS A 12 8.296 -0.854 6.051 1.00 0.00 H new ATOM 0 HG3 LYS A 12 6.820 -1.482 5.346 1.00 0.00 H new ATOM 0 HD2 LYS A 12 8.995 -1.996 3.516 1.00 0.00 H new ATOM 0 HD3 LYS A 12 9.489 -2.505 5.118 1.00 0.00 H new ATOM 0 HE2 LYS A 12 8.530 -4.398 3.967 1.00 0.00 H new ATOM 0 HE3 LYS A 12 7.465 -3.947 5.283 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 6.406 -4.513 3.094 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 5.903 -3.060 3.815 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 6.989 -3.029 2.511 1.00 0.00 H new ATOM 209 N LEU A 13 6.362 1.889 1.744 1.00 0.00 N ATOM 210 CA LEU A 13 5.500 2.949 1.237 1.00 0.00 C ATOM 211 C LEU A 13 4.488 2.329 0.278 1.00 0.00 C ATOM 212 O LEU A 13 3.305 2.631 0.368 1.00 0.00 O ATOM 213 CB LEU A 13 6.349 4.024 0.537 1.00 0.00 C ATOM 214 CG LEU A 13 5.516 5.132 -0.142 1.00 0.00 C ATOM 215 CD1 LEU A 13 4.653 5.911 0.858 1.00 0.00 C ATOM 216 CD2 LEU A 13 6.467 6.098 -0.859 1.00 0.00 C ATOM 0 H LEU A 13 7.337 1.997 1.466 1.00 0.00 H new ATOM 0 HA LEU A 13 4.966 3.433 2.055 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.016 4.480 1.269 1.00 0.00 H new ATOM 0 HB3 LEU A 13 6.979 3.545 -0.213 1.00 0.00 H new ATOM 0 HG LEU A 13 4.839 4.655 -0.851 1.00 0.00 H new ATOM 0 HD11 LEU A 13 4.087 6.678 0.330 1.00 0.00 H new ATOM 0 HD12 LEU A 13 3.963 5.228 1.353 1.00 0.00 H new ATOM 0 HD13 LEU A 13 5.295 6.382 1.603 1.00 0.00 H new ATOM 0 HD21 LEU A 13 5.889 6.886 -1.343 1.00 0.00 H new ATOM 0 HD22 LEU A 13 7.149 6.542 -0.134 1.00 0.00 H new ATOM 0 HD23 LEU A 13 7.039 5.554 -1.611 1.00 0.00 H new ATOM 228 N LEU A 14 4.953 1.458 -0.627 1.00 0.00 N ATOM 229 CA LEU A 14 4.091 0.781 -1.590 1.00 0.00 C ATOM 230 C LEU A 14 3.041 -0.039 -0.846 1.00 0.00 C ATOM 231 O LEU A 14 1.874 0.006 -1.216 1.00 0.00 O ATOM 232 CB LEU A 14 4.948 -0.083 -2.533 1.00 0.00 C ATOM 233 CG LEU A 14 4.137 -0.807 -3.634 1.00 0.00 C ATOM 234 CD1 LEU A 14 5.024 -0.978 -4.875 1.00 0.00 C ATOM 235 CD2 LEU A 14 3.650 -2.200 -3.208 1.00 0.00 C ATOM 0 H LEU A 14 5.938 1.206 -0.708 1.00 0.00 H new ATOM 0 HA LEU A 14 3.563 1.510 -2.205 1.00 0.00 H new ATOM 0 HB2 LEU A 14 5.699 0.549 -3.006 1.00 0.00 H new ATOM 0 HB3 LEU A 14 5.483 -0.826 -1.942 1.00 0.00 H new ATOM 0 HG LEU A 14 3.260 -0.192 -3.836 1.00 0.00 H new ATOM 0 HD11 LEU A 14 4.461 -1.488 -5.657 1.00 0.00 H new ATOM 0 HD12 LEU A 14 5.340 0.001 -5.234 1.00 0.00 H new ATOM 0 HD13 LEU A 14 5.902 -1.570 -4.616 1.00 0.00 H new ATOM 0 HD21 LEU A 14 3.088 -2.654 -4.024 1.00 0.00 H new ATOM 0 HD22 LEU A 14 4.508 -2.827 -2.965 1.00 0.00 H new ATOM 0 HD23 LEU A 14 3.008 -2.109 -2.332 1.00 0.00 H new ATOM 247 N LEU A 15 3.448 -0.777 0.194 1.00 0.00 N ATOM 248 CA LEU A 15 2.528 -1.593 0.974 1.00 0.00 C ATOM 249 C LEU A 15 1.491 -0.712 1.673 1.00 0.00 C ATOM 250 O LEU A 15 0.317 -1.060 1.678 1.00 0.00 O ATOM 251 CB LEU A 15 3.321 -2.452 1.972 1.00 0.00 C ATOM 252 CG LEU A 15 2.422 -3.279 2.911 1.00 0.00 C ATOM 253 CD1 LEU A 15 1.551 -4.289 2.155 1.00 0.00 C ATOM 254 CD2 LEU A 15 3.304 -4.026 3.920 1.00 0.00 C ATOM 0 H LEU A 15 4.416 -0.821 0.511 1.00 0.00 H new ATOM 0 HA LEU A 15 1.982 -2.264 0.311 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.976 -3.126 1.420 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.961 -1.804 2.570 1.00 0.00 H new ATOM 0 HG LEU A 15 1.750 -2.586 3.417 1.00 0.00 H new ATOM 0 HD11 LEU A 15 0.938 -4.844 2.865 1.00 0.00 H new ATOM 0 HD12 LEU A 15 0.905 -3.760 1.454 1.00 0.00 H new ATOM 0 HD13 LEU A 15 2.190 -4.982 1.607 1.00 0.00 H new ATOM 0 HD21 LEU A 15 2.675 -4.614 4.588 1.00 0.00 H new ATOM 0 HD22 LEU A 15 3.985 -4.689 3.387 1.00 0.00 H new ATOM 0 HD23 LEU A 15 3.879 -3.307 4.503 1.00 0.00 H new ATOM 266 N LEU A 16 1.918 0.408 2.265 1.00 0.00 N ATOM 267 CA LEU A 16 1.025 1.332 2.957 1.00 0.00 C ATOM 268 C LEU A 16 -0.017 1.868 1.981 1.00 0.00 C ATOM 269 O LEU A 16 -1.201 1.851 2.294 1.00 0.00 O ATOM 270 CB LEU A 16 1.847 2.452 3.620 1.00 0.00 C ATOM 271 CG LEU A 16 1.005 3.441 4.459 1.00 0.00 C ATOM 272 CD1 LEU A 16 1.885 4.026 5.573 1.00 0.00 C ATOM 273 CD2 LEU A 16 0.449 4.617 3.639 1.00 0.00 C ATOM 0 H LEU A 16 2.896 0.697 2.276 1.00 0.00 H new ATOM 0 HA LEU A 16 0.487 0.814 3.751 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.604 2.001 4.261 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.375 3.008 2.845 1.00 0.00 H new ATOM 0 HG LEU A 16 0.160 2.875 4.851 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.299 4.725 6.170 1.00 0.00 H new ATOM 0 HD12 LEU A 16 2.249 3.220 6.211 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.733 4.549 5.130 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -0.132 5.272 4.289 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.275 5.179 3.202 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -0.191 4.235 2.843 1.00 0.00 H new ATOM 285 N LEU A 17 0.410 2.331 0.803 1.00 0.00 N ATOM 286 CA LEU A 17 -0.491 2.862 -0.207 1.00 0.00 C ATOM 287 C LEU A 17 -1.458 1.785 -0.696 1.00 0.00 C ATOM 288 O LEU A 17 -2.642 2.067 -0.851 1.00 0.00 O ATOM 289 CB LEU A 17 0.318 3.477 -1.359 1.00 0.00 C ATOM 290 CG LEU A 17 -0.556 4.067 -2.486 1.00 0.00 C ATOM 291 CD1 LEU A 17 -1.471 5.194 -1.987 1.00 0.00 C ATOM 292 CD2 LEU A 17 0.358 4.611 -3.591 1.00 0.00 C ATOM 0 H LEU A 17 1.392 2.345 0.529 1.00 0.00 H new ATOM 0 HA LEU A 17 -1.097 3.652 0.236 1.00 0.00 H new ATOM 0 HB2 LEU A 17 0.961 4.262 -0.961 1.00 0.00 H new ATOM 0 HB3 LEU A 17 0.972 2.713 -1.780 1.00 0.00 H new ATOM 0 HG LEU A 17 -1.195 3.269 -2.864 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -2.065 5.575 -2.818 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -2.135 4.808 -1.213 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -0.864 6.000 -1.575 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.250 5.030 -4.393 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.003 5.388 -3.180 1.00 0.00 H new ATOM 0 HD23 LEU A 17 0.972 3.802 -3.987 1.00 0.00 H new ATOM 304 N LEU A 18 -0.971 0.565 -0.940 1.00 0.00 N ATOM 305 CA LEU A 18 -1.788 -0.544 -1.388 1.00 0.00 C ATOM 306 C LEU A 18 -2.863 -0.809 -0.334 1.00 0.00 C ATOM 307 O LEU A 18 -4.031 -0.944 -0.679 1.00 0.00 O ATOM 308 CB LEU A 18 -0.875 -1.756 -1.640 1.00 0.00 C ATOM 309 CG LEU A 18 -1.638 -3.070 -1.862 1.00 0.00 C ATOM 310 CD1 LEU A 18 -2.545 -3.024 -3.098 1.00 0.00 C ATOM 311 CD2 LEU A 18 -0.634 -4.219 -2.008 1.00 0.00 C ATOM 0 H LEU A 18 0.014 0.327 -0.828 1.00 0.00 H new ATOM 0 HA LEU A 18 -2.298 -0.324 -2.326 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.253 -1.556 -2.513 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.203 -1.876 -0.790 1.00 0.00 H new ATOM 0 HG LEU A 18 -2.280 -3.226 -0.995 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -3.060 -3.978 -3.207 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -3.279 -2.227 -2.981 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -1.941 -2.834 -3.985 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -1.172 -5.154 -2.166 1.00 0.00 H new ATOM 0 HD22 LEU A 18 0.018 -4.027 -2.860 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -0.033 -4.294 -1.102 1.00 0.00 H new ATOM 323 N LEU A 19 -2.472 -0.869 0.943 1.00 0.00 N ATOM 324 CA LEU A 19 -3.392 -1.097 2.049 1.00 0.00 C ATOM 325 C LEU A 19 -4.413 0.037 2.142 1.00 0.00 C ATOM 326 O LEU A 19 -5.582 -0.234 2.399 1.00 0.00 O ATOM 327 CB LEU A 19 -2.621 -1.288 3.351 1.00 0.00 C ATOM 328 CG LEU A 19 -3.499 -1.478 4.605 1.00 0.00 C ATOM 329 CD1 LEU A 19 -4.380 -2.732 4.518 1.00 0.00 C ATOM 330 CD2 LEU A 19 -2.590 -1.585 5.835 1.00 0.00 C ATOM 0 H LEU A 19 -1.501 -0.759 1.234 1.00 0.00 H new ATOM 0 HA LEU A 19 -3.949 -2.015 1.865 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -1.970 -2.156 3.247 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -1.976 -0.423 3.505 1.00 0.00 H new ATOM 0 HG LEU A 19 -4.163 -0.617 4.681 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -4.978 -2.820 5.425 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -5.040 -2.654 3.654 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -3.748 -3.614 4.413 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -3.200 -1.720 6.728 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -1.922 -2.438 5.720 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -2.001 -0.673 5.932 1.00 0.00 H new ATOM 342 N LEU A 20 -3.998 1.291 1.928 1.00 0.00 N ATOM 343 CA LEU A 20 -4.900 2.434 1.984 1.00 0.00 C ATOM 344 C LEU A 20 -5.968 2.300 0.898 1.00 0.00 C ATOM 345 O LEU A 20 -7.149 2.459 1.188 1.00 0.00 O ATOM 346 CB LEU A 20 -4.103 3.743 1.849 1.00 0.00 C ATOM 347 CG LEU A 20 -4.982 5.010 1.830 1.00 0.00 C ATOM 348 CD1 LEU A 20 -5.794 5.181 3.121 1.00 0.00 C ATOM 349 CD2 LEU A 20 -4.082 6.237 1.634 1.00 0.00 C ATOM 0 H LEU A 20 -3.031 1.535 1.713 1.00 0.00 H new ATOM 0 HA LEU A 20 -5.406 2.458 2.949 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -3.397 3.814 2.677 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -3.515 3.706 0.932 1.00 0.00 H new ATOM 0 HG LEU A 20 -5.692 4.909 1.009 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -6.395 6.088 3.055 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -6.449 4.320 3.255 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -5.115 5.256 3.970 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -4.694 7.139 1.619 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -3.366 6.298 2.454 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -3.545 6.147 0.690 1.00 0.00 H new ATOM 361 N ILE A 21 -5.567 2.007 -0.342 1.00 0.00 N ATOM 362 CA ILE A 21 -6.493 1.845 -1.462 1.00 0.00 C ATOM 363 C ILE A 21 -7.404 0.640 -1.186 1.00 0.00 C ATOM 364 O ILE A 21 -8.603 0.719 -1.444 1.00 0.00 O ATOM 365 CB ILE A 21 -5.702 1.731 -2.789 1.00 0.00 C ATOM 366 CG1 ILE A 21 -4.962 3.059 -3.091 1.00 0.00 C ATOM 367 CG2 ILE A 21 -6.624 1.375 -3.972 1.00 0.00 C ATOM 368 CD1 ILE A 21 -3.888 2.934 -4.180 1.00 0.00 C ATOM 0 H ILE A 21 -4.588 1.875 -0.596 1.00 0.00 H new ATOM 0 HA ILE A 21 -7.137 2.719 -1.566 1.00 0.00 H new ATOM 0 HB ILE A 21 -4.976 0.927 -2.668 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -5.691 3.809 -3.397 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -4.497 3.422 -2.174 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -6.033 1.304 -4.885 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -7.111 0.419 -3.779 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -7.381 2.150 -4.089 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -3.414 3.903 -4.336 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -3.137 2.208 -3.869 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -4.350 2.602 -5.110 1.00 0.00 H new ATOM 380 N LEU A 22 -6.862 -0.460 -0.650 1.00 0.00 N ATOM 381 CA LEU A 22 -7.637 -1.656 -0.333 1.00 0.00 C ATOM 382 C LEU A 22 -8.741 -1.294 0.653 1.00 0.00 C ATOM 383 O LEU A 22 -9.900 -1.623 0.424 1.00 0.00 O ATOM 384 CB LEU A 22 -6.718 -2.741 0.246 1.00 0.00 C ATOM 385 CG LEU A 22 -7.446 -4.051 0.612 1.00 0.00 C ATOM 386 CD1 LEU A 22 -8.114 -4.712 -0.600 1.00 0.00 C ATOM 387 CD2 LEU A 22 -6.433 -5.027 1.223 1.00 0.00 C ATOM 0 H LEU A 22 -5.871 -0.542 -0.425 1.00 0.00 H new ATOM 0 HA LEU A 22 -8.093 -2.050 -1.241 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -5.934 -2.963 -0.478 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -6.227 -2.349 1.137 1.00 0.00 H new ATOM 0 HG LEU A 22 -8.234 -3.804 1.323 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -8.611 -5.630 -0.286 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -8.848 -4.029 -1.028 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -7.358 -4.947 -1.349 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -6.937 -5.957 1.486 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -5.644 -5.233 0.499 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -5.997 -4.585 2.119 1.00 0.00 H new ATOM 399 N LEU A 23 -8.374 -0.610 1.738 1.00 0.00 N ATOM 400 CA LEU A 23 -9.283 -0.163 2.782 1.00 0.00 C ATOM 401 C LEU A 23 -10.357 0.753 2.192 1.00 0.00 C ATOM 402 O LEU A 23 -11.519 0.640 2.569 1.00 0.00 O ATOM 403 CB LEU A 23 -8.459 0.518 3.889 1.00 0.00 C ATOM 404 CG LEU A 23 -9.304 0.941 5.106 1.00 0.00 C ATOM 405 CD1 LEU A 23 -8.472 0.812 6.391 1.00 0.00 C ATOM 406 CD2 LEU A 23 -9.802 2.391 5.010 1.00 0.00 C ATOM 0 H LEU A 23 -7.405 -0.346 1.915 1.00 0.00 H new ATOM 0 HA LEU A 23 -9.811 -1.008 3.224 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -7.675 -0.163 4.219 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -7.965 1.397 3.476 1.00 0.00 H new ATOM 0 HG LEU A 23 -10.170 0.279 5.124 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -9.076 1.113 7.247 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -8.155 -0.223 6.517 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -7.594 1.455 6.322 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -10.391 2.633 5.895 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -8.948 3.066 4.947 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -10.421 2.505 4.120 1.00 0.00 H new ATOM 418 N LEU A 24 -9.976 1.640 1.267 1.00 0.00 N ATOM 419 CA LEU A 24 -10.874 2.573 0.597 1.00 0.00 C ATOM 420 C LEU A 24 -11.963 1.781 -0.127 1.00 0.00 C ATOM 421 O LEU A 24 -13.150 1.987 0.123 1.00 0.00 O ATOM 422 CB LEU A 24 -10.065 3.459 -0.375 1.00 0.00 C ATOM 423 CG LEU A 24 -10.714 4.810 -0.720 1.00 0.00 C ATOM 424 CD1 LEU A 24 -9.702 5.656 -1.505 1.00 0.00 C ATOM 425 CD2 LEU A 24 -12.002 4.695 -1.543 1.00 0.00 C ATOM 0 H LEU A 24 -9.008 1.727 0.959 1.00 0.00 H new ATOM 0 HA LEU A 24 -11.355 3.230 1.321 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -9.083 3.646 0.060 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -9.904 2.904 -1.299 1.00 0.00 H new ATOM 0 HG LEU A 24 -10.991 5.272 0.227 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -10.149 6.618 -1.757 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -8.813 5.818 -0.896 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -9.424 5.134 -2.421 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -12.396 5.691 -1.744 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -11.787 4.193 -2.486 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -12.740 4.119 -0.985 1.00 0.00 H new ATOM 437 N ILE A 25 -11.563 0.864 -1.013 1.00 0.00 N ATOM 438 CA ILE A 25 -12.505 0.048 -1.772 1.00 0.00 C ATOM 439 C ILE A 25 -13.306 -0.859 -0.840 1.00 0.00 C ATOM 440 O ILE A 25 -14.483 -1.095 -1.102 1.00 0.00 O ATOM 441 CB ILE A 25 -11.783 -0.694 -2.925 1.00 0.00 C ATOM 442 CG1 ILE A 25 -11.056 0.274 -3.893 1.00 0.00 C ATOM 443 CG2 ILE A 25 -12.725 -1.609 -3.730 1.00 0.00 C ATOM 444 CD1 ILE A 25 -11.950 1.299 -4.604 1.00 0.00 C ATOM 0 H ILE A 25 -10.583 0.670 -1.221 1.00 0.00 H new ATOM 0 HA ILE A 25 -13.240 0.691 -2.256 1.00 0.00 H new ATOM 0 HB ILE A 25 -11.038 -1.318 -2.431 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -10.291 0.813 -3.333 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -10.540 -0.317 -4.649 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -12.163 -2.102 -4.523 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -13.155 -2.361 -3.068 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -13.525 -1.012 -4.169 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -11.340 1.924 -5.256 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -12.699 0.777 -5.199 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -12.447 1.925 -3.863 1.00 0.00 H new