USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=0 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+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 56 N PRO A 5 18.307 1.847 2.983 1.00 0.00 N ATOM 57 CA PRO A 5 17.028 2.100 3.639 1.00 0.00 C ATOM 58 C PRO A 5 15.960 2.606 2.668 1.00 0.00 C ATOM 59 O PRO A 5 14.782 2.311 2.855 1.00 0.00 O ATOM 60 CB PRO A 5 17.316 3.071 4.790 1.00 0.00 C ATOM 61 CG PRO A 5 18.675 3.679 4.443 1.00 0.00 C ATOM 62 CD PRO A 5 19.373 2.563 3.669 1.00 0.00 C ATOM 0 HA PRO A 5 16.601 1.176 4.029 1.00 0.00 H new ATOM 0 HB2 PRO A 5 16.545 3.838 4.865 1.00 0.00 H new ATOM 0 HB3 PRO A 5 17.345 2.553 5.749 1.00 0.00 H new ATOM 0 HG2 PRO A 5 18.570 4.581 3.840 1.00 0.00 H new ATOM 0 HG3 PRO A 5 19.232 3.957 5.338 1.00 0.00 H new ATOM 0 HD2 PRO A 5 20.095 2.968 2.960 1.00 0.00 H new ATOM 0 HD3 PRO A 5 19.922 1.903 4.340 1.00 0.00 H new ATOM 70 N VAL A 6 16.338 3.318 1.602 1.00 0.00 N ATOM 71 CA VAL A 6 15.383 3.817 0.617 1.00 0.00 C ATOM 72 C VAL A 6 14.680 2.652 -0.101 1.00 0.00 C ATOM 73 O VAL A 6 13.532 2.806 -0.519 1.00 0.00 O ATOM 74 CB VAL A 6 16.074 4.792 -0.362 1.00 0.00 C ATOM 75 CG1 VAL A 6 16.482 6.079 0.370 1.00 0.00 C ATOM 76 CG2 VAL A 6 17.315 4.198 -1.051 1.00 0.00 C ATOM 0 H VAL A 6 17.308 3.562 1.401 1.00 0.00 H new ATOM 0 HA VAL A 6 14.605 4.382 1.131 1.00 0.00 H new ATOM 0 HB VAL A 6 15.340 5.002 -1.140 1.00 0.00 H new ATOM 0 HG11 VAL A 6 16.968 6.758 -0.331 1.00 0.00 H new ATOM 0 HG12 VAL A 6 15.595 6.559 0.784 1.00 0.00 H new ATOM 0 HG13 VAL A 6 17.173 5.835 1.177 1.00 0.00 H new ATOM 0 HG21 VAL A 6 17.747 4.939 -1.723 1.00 0.00 H new ATOM 0 HG22 VAL A 6 18.051 3.919 -0.297 1.00 0.00 H new ATOM 0 HG23 VAL A 6 17.027 3.315 -1.621 1.00 0.00 H new ATOM 86 N HIS A 7 15.331 1.490 -0.257 1.00 0.00 N ATOM 87 CA HIS A 7 14.724 0.328 -0.900 1.00 0.00 C ATOM 88 C HIS A 7 13.644 -0.191 0.046 1.00 0.00 C ATOM 89 O HIS A 7 12.502 -0.401 -0.360 1.00 0.00 O ATOM 90 CB HIS A 7 15.762 -0.775 -1.175 1.00 0.00 C ATOM 91 CG HIS A 7 17.020 -0.360 -1.897 1.00 0.00 C ATOM 92 ND1 HIS A 7 17.154 0.574 -2.905 1.00 0.00 N ATOM 93 CD2 HIS A 7 18.251 -0.916 -1.685 1.00 0.00 C ATOM 94 CE1 HIS A 7 18.449 0.585 -3.276 1.00 0.00 C ATOM 95 NE2 HIS A 7 19.156 -0.295 -2.547 1.00 0.00 N ATOM 0 H HIS A 7 16.288 1.335 0.059 1.00 0.00 H new ATOM 0 HA HIS A 7 14.305 0.613 -1.865 1.00 0.00 H new ATOM 0 HB2 HIS A 7 16.048 -1.218 -0.221 1.00 0.00 H new ATOM 0 HB3 HIS A 7 15.279 -1.559 -1.758 1.00 0.00 H new ATOM 0 HD2 HIS A 7 18.482 -1.697 -0.976 1.00 0.00 H new ATOM 0 HE1 HIS A 7 18.862 1.214 -4.051 1.00 0.00 H new ATOM 0 HE2 HIS A 7 20.158 -0.474 -2.611 1.00 0.00 H new ATOM 103 N LEU A 8 13.997 -0.363 1.327 1.00 0.00 N ATOM 104 CA LEU A 8 13.076 -0.833 2.357 1.00 0.00 C ATOM 105 C LEU A 8 11.888 0.129 2.407 1.00 0.00 C ATOM 106 O LEU A 8 10.742 -0.323 2.468 1.00 0.00 O ATOM 107 CB LEU A 8 13.774 -0.930 3.728 1.00 0.00 C ATOM 108 CG LEU A 8 14.589 -2.221 3.952 1.00 0.00 C ATOM 109 CD1 LEU A 8 15.770 -2.378 2.988 1.00 0.00 C ATOM 110 CD2 LEU A 8 15.113 -2.242 5.391 1.00 0.00 C ATOM 0 H LEU A 8 14.938 -0.177 1.675 1.00 0.00 H new ATOM 0 HA LEU A 8 12.729 -1.837 2.112 1.00 0.00 H new ATOM 0 HB2 LEU A 8 14.439 -0.074 3.842 1.00 0.00 H new ATOM 0 HB3 LEU A 8 13.019 -0.854 4.510 1.00 0.00 H new ATOM 0 HG LEU A 8 13.913 -3.054 3.761 1.00 0.00 H new ATOM 0 HD11 LEU A 8 16.296 -3.308 3.205 1.00 0.00 H new ATOM 0 HD12 LEU A 8 15.402 -2.400 1.962 1.00 0.00 H new ATOM 0 HD13 LEU A 8 16.453 -1.538 3.110 1.00 0.00 H new ATOM 0 HD21 LEU A 8 15.690 -3.152 5.555 1.00 0.00 H new ATOM 0 HD22 LEU A 8 15.750 -1.374 5.559 1.00 0.00 H new ATOM 0 HD23 LEU A 8 14.273 -2.215 6.085 1.00 0.00 H new ATOM 122 N LYS A 9 12.150 1.441 2.338 1.00 0.00 N ATOM 123 CA LYS A 9 11.138 2.485 2.353 1.00 0.00 C ATOM 124 C LYS A 9 10.217 2.307 1.157 1.00 0.00 C ATOM 125 O LYS A 9 9.011 2.349 1.356 1.00 0.00 O ATOM 126 CB LYS A 9 11.804 3.877 2.355 1.00 0.00 C ATOM 127 CG LYS A 9 10.866 5.021 2.778 1.00 0.00 C ATOM 128 CD LYS A 9 10.686 5.054 4.303 1.00 0.00 C ATOM 129 CE LYS A 9 9.840 6.243 4.798 1.00 0.00 C ATOM 130 NZ LYS A 9 8.410 6.169 4.407 1.00 0.00 N ATOM 0 H LYS A 9 13.100 1.807 2.269 1.00 0.00 H new ATOM 0 HA LYS A 9 10.542 2.408 3.262 1.00 0.00 H new ATOM 0 HB2 LYS A 9 12.661 3.857 3.028 1.00 0.00 H new ATOM 0 HB3 LYS A 9 12.187 4.086 1.356 1.00 0.00 H new ATOM 0 HG2 LYS A 9 11.272 5.973 2.436 1.00 0.00 H new ATOM 0 HG3 LYS A 9 9.896 4.897 2.297 1.00 0.00 H new ATOM 0 HD2 LYS A 9 10.216 4.125 4.625 1.00 0.00 H new ATOM 0 HD3 LYS A 9 11.667 5.095 4.776 1.00 0.00 H new ATOM 0 HE2 LYS A 9 9.907 6.296 5.885 1.00 0.00 H new ATOM 0 HE3 LYS A 9 10.266 7.167 4.407 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 7.906 7.001 4.775 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 8.334 6.149 3.370 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 7.986 5.305 4.802 1.00 0.00 H new ATOM 144 N ARG A 10 10.740 2.094 -0.055 1.00 0.00 N ATOM 145 CA ARG A 10 9.920 1.896 -1.247 1.00 0.00 C ATOM 146 C ARG A 10 8.981 0.702 -1.093 1.00 0.00 C ATOM 147 O ARG A 10 7.862 0.781 -1.588 1.00 0.00 O ATOM 148 CB ARG A 10 10.814 1.717 -2.495 1.00 0.00 C ATOM 149 CG ARG A 10 10.794 2.965 -3.388 1.00 0.00 C ATOM 150 CD ARG A 10 11.466 2.694 -4.741 1.00 0.00 C ATOM 151 NE ARG A 10 11.469 3.906 -5.581 1.00 0.00 N ATOM 152 CZ ARG A 10 11.437 3.963 -6.924 1.00 0.00 C ATOM 153 NH1 ARG A 10 11.421 2.850 -7.657 1.00 0.00 N ATOM 154 NH2 ARG A 10 11.421 5.146 -7.536 1.00 0.00 N ATOM 0 H ARG A 10 11.743 2.055 -0.234 1.00 0.00 H new ATOM 0 HA ARG A 10 9.306 2.787 -1.375 1.00 0.00 H new ATOM 0 HB2 ARG A 10 11.837 1.508 -2.183 1.00 0.00 H new ATOM 0 HB3 ARG A 10 10.473 0.854 -3.067 1.00 0.00 H new ATOM 0 HG2 ARG A 10 9.764 3.283 -3.549 1.00 0.00 H new ATOM 0 HG3 ARG A 10 11.306 3.784 -2.883 1.00 0.00 H new ATOM 0 HD2 ARG A 10 12.490 2.355 -4.581 1.00 0.00 H new ATOM 0 HD3 ARG A 10 10.941 1.890 -5.257 1.00 0.00 H new ATOM 0 HE ARG A 10 11.499 4.799 -5.089 1.00 0.00 H new ATOM 0 HH11 ARG A 10 11.433 1.938 -7.200 1.00 0.00 H new ATOM 0 HH12 ARG A 10 11.397 2.910 -8.675 1.00 0.00 H new ATOM 0 HH21 ARG A 10 11.433 6.005 -6.986 1.00 0.00 H new ATOM 0 HH22 ARG A 10 11.397 5.193 -8.555 1.00 0.00 H new ATOM 168 N LEU A 11 9.403 -0.387 -0.440 1.00 0.00 N ATOM 169 CA LEU A 11 8.551 -1.560 -0.277 1.00 0.00 C ATOM 170 C LEU A 11 7.461 -1.213 0.717 1.00 0.00 C ATOM 171 O LEU A 11 6.290 -1.478 0.475 1.00 0.00 O ATOM 172 CB LEU A 11 9.358 -2.787 0.192 1.00 0.00 C ATOM 173 CG LEU A 11 9.825 -3.690 -0.968 1.00 0.00 C ATOM 174 CD1 LEU A 11 10.819 -2.994 -1.904 1.00 0.00 C ATOM 175 CD2 LEU A 11 10.484 -4.947 -0.389 1.00 0.00 C ATOM 0 H LEU A 11 10.328 -0.476 -0.019 1.00 0.00 H new ATOM 0 HA LEU A 11 8.111 -1.828 -1.238 1.00 0.00 H new ATOM 0 HB2 LEU A 11 10.229 -2.448 0.752 1.00 0.00 H new ATOM 0 HB3 LEU A 11 8.747 -3.375 0.877 1.00 0.00 H new ATOM 0 HG LEU A 11 8.943 -3.940 -1.558 1.00 0.00 H new ATOM 0 HD11 LEU A 11 11.111 -3.680 -2.700 1.00 0.00 H new ATOM 0 HD12 LEU A 11 10.352 -2.111 -2.339 1.00 0.00 H new ATOM 0 HD13 LEU A 11 11.703 -2.696 -1.340 1.00 0.00 H new ATOM 0 HD21 LEU A 11 10.817 -5.591 -1.203 1.00 0.00 H new ATOM 0 HD22 LEU A 11 11.341 -4.661 0.221 1.00 0.00 H new ATOM 0 HD23 LEU A 11 9.763 -5.485 0.227 1.00 0.00 H new ATOM 187 N LYS A 12 7.848 -0.626 1.852 1.00 0.00 N ATOM 188 CA LYS A 12 6.869 -0.245 2.869 1.00 0.00 C ATOM 189 C LYS A 12 5.894 0.816 2.354 1.00 0.00 C ATOM 190 O LYS A 12 4.740 0.797 2.758 1.00 0.00 O ATOM 191 CB LYS A 12 7.584 0.155 4.170 1.00 0.00 C ATOM 192 CG LYS A 12 7.481 -0.953 5.234 1.00 0.00 C ATOM 193 CD LYS A 12 7.985 -2.342 4.802 1.00 0.00 C ATOM 194 CE LYS A 12 9.508 -2.419 4.663 1.00 0.00 C ATOM 195 NZ LYS A 12 9.944 -3.760 4.208 1.00 0.00 N ATOM 0 H LYS A 12 8.816 -0.408 2.087 1.00 0.00 H new ATOM 0 HA LYS A 12 6.248 -1.110 3.101 1.00 0.00 H new ATOM 0 HB2 LYS A 12 8.633 0.363 3.961 1.00 0.00 H new ATOM 0 HB3 LYS A 12 7.148 1.075 4.558 1.00 0.00 H new ATOM 0 HG2 LYS A 12 8.044 -0.640 6.114 1.00 0.00 H new ATOM 0 HG3 LYS A 12 6.438 -1.044 5.538 1.00 0.00 H new ATOM 0 HD2 LYS A 12 7.656 -3.083 5.531 1.00 0.00 H new ATOM 0 HD3 LYS A 12 7.527 -2.607 3.849 1.00 0.00 H new ATOM 0 HE2 LYS A 12 9.848 -1.664 3.954 1.00 0.00 H new ATOM 0 HE3 LYS A 12 9.974 -2.189 5.621 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 10.980 -3.778 4.124 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 9.640 -4.476 4.898 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 9.518 -3.968 3.282 1.00 0.00 H new ATOM 209 N LEU A 13 6.331 1.722 1.478 1.00 0.00 N ATOM 210 CA LEU A 13 5.486 2.763 0.906 1.00 0.00 C ATOM 211 C LEU A 13 4.450 2.105 0.003 1.00 0.00 C ATOM 212 O LEU A 13 3.272 2.415 0.124 1.00 0.00 O ATOM 213 CB LEU A 13 6.339 3.780 0.128 1.00 0.00 C ATOM 214 CG LEU A 13 5.510 4.863 -0.597 1.00 0.00 C ATOM 215 CD1 LEU A 13 4.685 5.714 0.378 1.00 0.00 C ATOM 216 CD2 LEU A 13 6.464 5.775 -1.377 1.00 0.00 C ATOM 0 H LEU A 13 7.294 1.751 1.144 1.00 0.00 H new ATOM 0 HA LEU A 13 4.975 3.308 1.700 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.029 4.265 0.818 1.00 0.00 H new ATOM 0 HB3 LEU A 13 6.944 3.247 -0.605 1.00 0.00 H new ATOM 0 HG LEU A 13 4.812 4.360 -1.266 1.00 0.00 H new ATOM 0 HD11 LEU A 13 4.120 6.461 -0.179 1.00 0.00 H new ATOM 0 HD12 LEU A 13 3.996 5.073 0.927 1.00 0.00 H new ATOM 0 HD13 LEU A 13 5.353 6.214 1.080 1.00 0.00 H new ATOM 0 HD21 LEU A 13 5.891 6.545 -1.894 1.00 0.00 H new ATOM 0 HD22 LEU A 13 7.163 6.246 -0.686 1.00 0.00 H new ATOM 0 HD23 LEU A 13 7.018 5.184 -2.106 1.00 0.00 H new ATOM 228 N LEU A 14 4.892 1.209 -0.887 1.00 0.00 N ATOM 229 CA LEU A 14 4.014 0.494 -1.806 1.00 0.00 C ATOM 230 C LEU A 14 2.972 -0.282 -1.007 1.00 0.00 C ATOM 231 O LEU A 14 1.786 -0.177 -1.299 1.00 0.00 O ATOM 232 CB LEU A 14 4.865 -0.408 -2.717 1.00 0.00 C ATOM 233 CG LEU A 14 4.076 -1.106 -3.847 1.00 0.00 C ATOM 234 CD1 LEU A 14 5.047 -1.423 -4.992 1.00 0.00 C ATOM 235 CD2 LEU A 14 3.412 -2.421 -3.410 1.00 0.00 C ATOM 0 H LEU A 14 5.877 0.962 -0.986 1.00 0.00 H new ATOM 0 HA LEU A 14 3.473 1.187 -2.450 1.00 0.00 H new ATOM 0 HB2 LEU A 14 5.658 0.192 -3.163 1.00 0.00 H new ATOM 0 HB3 LEU A 14 5.348 -1.170 -2.104 1.00 0.00 H new ATOM 0 HG LEU A 14 3.281 -0.424 -4.148 1.00 0.00 H new ATOM 0 HD11 LEU A 14 4.508 -1.917 -5.800 1.00 0.00 H new ATOM 0 HD12 LEU A 14 5.488 -0.497 -5.362 1.00 0.00 H new ATOM 0 HD13 LEU A 14 5.837 -2.080 -4.628 1.00 0.00 H new ATOM 0 HD21 LEU A 14 2.876 -2.856 -4.254 1.00 0.00 H new ATOM 0 HD22 LEU A 14 4.177 -3.118 -3.068 1.00 0.00 H new ATOM 0 HD23 LEU A 14 2.712 -2.223 -2.598 1.00 0.00 H new ATOM 247 N LEU A 15 3.408 -1.029 0.012 1.00 0.00 N ATOM 248 CA LEU A 15 2.531 -1.817 0.865 1.00 0.00 C ATOM 249 C LEU A 15 1.504 -0.920 1.560 1.00 0.00 C ATOM 250 O LEU A 15 0.326 -1.257 1.575 1.00 0.00 O ATOM 251 CB LEU A 15 3.390 -2.596 1.875 1.00 0.00 C ATOM 252 CG LEU A 15 2.569 -3.386 2.910 1.00 0.00 C ATOM 253 CD1 LEU A 15 1.679 -4.455 2.267 1.00 0.00 C ATOM 254 CD2 LEU A 15 3.530 -4.052 3.903 1.00 0.00 C ATOM 0 H LEU A 15 4.393 -1.100 0.266 1.00 0.00 H new ATOM 0 HA LEU A 15 1.968 -2.530 0.263 1.00 0.00 H new ATOM 0 HB2 LEU A 15 4.035 -3.287 1.332 1.00 0.00 H new ATOM 0 HB3 LEU A 15 4.042 -1.897 2.399 1.00 0.00 H new ATOM 0 HG LEU A 15 1.909 -2.681 3.417 1.00 0.00 H new ATOM 0 HD11 LEU A 15 1.123 -4.981 3.043 1.00 0.00 H new ATOM 0 HD12 LEU A 15 0.980 -3.980 1.578 1.00 0.00 H new ATOM 0 HD13 LEU A 15 2.300 -5.165 1.721 1.00 0.00 H new ATOM 0 HD21 LEU A 15 2.958 -4.615 4.641 1.00 0.00 H new ATOM 0 HD22 LEU A 15 4.196 -4.729 3.367 1.00 0.00 H new ATOM 0 HD23 LEU A 15 4.120 -3.287 4.407 1.00 0.00 H new ATOM 266 N LEU A 16 1.938 0.206 2.135 1.00 0.00 N ATOM 267 CA LEU A 16 1.047 1.135 2.820 1.00 0.00 C ATOM 268 C LEU A 16 0.012 1.701 1.849 1.00 0.00 C ATOM 269 O LEU A 16 -1.161 1.771 2.195 1.00 0.00 O ATOM 270 CB LEU A 16 1.862 2.256 3.486 1.00 0.00 C ATOM 271 CG LEU A 16 1.000 3.318 4.202 1.00 0.00 C ATOM 272 CD1 LEU A 16 0.160 2.723 5.339 1.00 0.00 C ATOM 273 CD2 LEU A 16 1.924 4.401 4.773 1.00 0.00 C ATOM 0 H LEU A 16 2.916 0.495 2.136 1.00 0.00 H new ATOM 0 HA LEU A 16 0.508 0.598 3.601 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.548 1.813 4.208 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.471 2.748 2.728 1.00 0.00 H new ATOM 0 HG LEU A 16 0.309 3.735 3.469 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.427 3.512 5.809 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -0.510 1.963 4.937 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.819 2.271 6.080 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.327 5.158 5.282 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.619 3.950 5.482 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.484 4.866 3.962 1.00 0.00 H new ATOM 285 N LEU A 17 0.430 2.110 0.649 1.00 0.00 N ATOM 286 CA LEU A 17 -0.468 2.658 -0.353 1.00 0.00 C ATOM 287 C LEU A 17 -1.479 1.604 -0.793 1.00 0.00 C ATOM 288 O LEU A 17 -2.659 1.916 -0.920 1.00 0.00 O ATOM 289 CB LEU A 17 0.336 3.218 -1.536 1.00 0.00 C ATOM 290 CG LEU A 17 -0.542 3.806 -2.660 1.00 0.00 C ATOM 291 CD1 LEU A 17 -1.418 4.970 -2.175 1.00 0.00 C ATOM 292 CD2 LEU A 17 0.363 4.299 -3.795 1.00 0.00 C ATOM 0 H LEU A 17 1.404 2.068 0.350 1.00 0.00 H new ATOM 0 HA LEU A 17 -1.031 3.485 0.081 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.010 3.993 -1.171 1.00 0.00 H new ATOM 0 HB3 LEU A 17 0.957 2.424 -1.950 1.00 0.00 H new ATOM 0 HG LEU A 17 -1.209 3.015 -3.004 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -2.015 5.346 -3.005 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -2.079 4.622 -1.381 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -0.783 5.769 -1.794 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.250 4.716 -4.594 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.037 5.067 -3.416 1.00 0.00 H new ATOM 0 HD23 LEU A 17 0.947 3.464 -4.184 1.00 0.00 H new ATOM 304 N LEU A 18 -1.030 0.368 -1.026 1.00 0.00 N ATOM 305 CA LEU A 18 -1.881 -0.733 -1.425 1.00 0.00 C ATOM 306 C LEU A 18 -2.923 -0.944 -0.327 1.00 0.00 C ATOM 307 O LEU A 18 -4.105 -1.057 -0.630 1.00 0.00 O ATOM 308 CB LEU A 18 -1.002 -1.970 -1.674 1.00 0.00 C ATOM 309 CG LEU A 18 -1.799 -3.273 -1.833 1.00 0.00 C ATOM 310 CD1 LEU A 18 -2.750 -3.243 -3.035 1.00 0.00 C ATOM 311 CD2 LEU A 18 -0.825 -4.449 -1.983 1.00 0.00 C ATOM 0 H LEU A 18 -0.047 0.110 -0.939 1.00 0.00 H new ATOM 0 HA LEU A 18 -2.414 -0.530 -2.354 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.407 -1.807 -2.573 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.303 -2.081 -0.845 1.00 0.00 H new ATOM 0 HG LEU A 18 -2.412 -3.390 -0.939 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -3.287 -4.190 -3.098 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -3.464 -2.428 -2.914 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.176 -3.090 -3.949 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -1.388 -5.376 -2.096 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -0.200 -4.294 -2.863 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -0.194 -4.514 -1.097 1.00 0.00 H new ATOM 323 N LEU A 19 -2.491 -0.977 0.938 1.00 0.00 N ATOM 324 CA LEU A 19 -3.370 -1.152 2.087 1.00 0.00 C ATOM 325 C LEU A 19 -4.383 -0.010 2.164 1.00 0.00 C ATOM 326 O LEU A 19 -5.548 -0.268 2.451 1.00 0.00 O ATOM 327 CB LEU A 19 -2.545 -1.311 3.359 1.00 0.00 C ATOM 328 CG LEU A 19 -3.373 -1.518 4.648 1.00 0.00 C ATOM 329 CD1 LEU A 19 -2.581 -2.394 5.629 1.00 0.00 C ATOM 330 CD2 LEU A 19 -3.709 -0.200 5.365 1.00 0.00 C ATOM 0 H LEU A 19 -1.507 -0.881 1.190 1.00 0.00 H new ATOM 0 HA LEU A 19 -3.949 -2.068 1.971 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -1.873 -2.160 3.235 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -1.921 -0.426 3.483 1.00 0.00 H new ATOM 0 HG LEU A 19 -4.307 -1.990 4.343 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -3.164 -2.541 6.538 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -2.376 -3.361 5.170 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -1.640 -1.903 5.877 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -4.291 -0.412 6.262 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -2.786 0.308 5.643 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -4.289 0.439 4.699 1.00 0.00 H new ATOM 342 N LEU A 20 -3.963 1.234 1.905 1.00 0.00 N ATOM 343 CA LEU A 20 -4.846 2.394 1.941 1.00 0.00 C ATOM 344 C LEU A 20 -5.933 2.236 0.882 1.00 0.00 C ATOM 345 O LEU A 20 -7.111 2.378 1.197 1.00 0.00 O ATOM 346 CB LEU A 20 -4.020 3.684 1.769 1.00 0.00 C ATOM 347 CG LEU A 20 -4.782 5.026 1.840 1.00 0.00 C ATOM 348 CD1 LEU A 20 -5.536 5.389 0.553 1.00 0.00 C ATOM 349 CD2 LEU A 20 -5.717 5.119 3.051 1.00 0.00 C ATOM 0 H LEU A 20 -2.998 1.460 1.664 1.00 0.00 H new ATOM 0 HA LEU A 20 -5.345 2.466 2.907 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -3.246 3.694 2.536 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -3.513 3.634 0.805 1.00 0.00 H new ATOM 0 HG LEU A 20 -3.993 5.768 1.962 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -6.044 6.344 0.686 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -4.829 5.466 -0.273 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -6.271 4.615 0.331 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -6.224 6.084 3.046 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -6.457 4.320 3.002 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -5.136 5.019 3.968 1.00 0.00 H new ATOM 361 N ILE A 21 -5.556 1.937 -0.364 1.00 0.00 N ATOM 362 CA ILE A 21 -6.504 1.756 -1.463 1.00 0.00 C ATOM 363 C ILE A 21 -7.433 0.578 -1.138 1.00 0.00 C ATOM 364 O ILE A 21 -8.633 0.672 -1.388 1.00 0.00 O ATOM 365 CB ILE A 21 -5.736 1.590 -2.798 1.00 0.00 C ATOM 366 CG1 ILE A 21 -4.983 2.898 -3.149 1.00 0.00 C ATOM 367 CG2 ILE A 21 -6.682 1.214 -3.957 1.00 0.00 C ATOM 368 CD1 ILE A 21 -3.936 2.728 -4.257 1.00 0.00 C ATOM 0 H ILE A 21 -4.581 1.814 -0.638 1.00 0.00 H new ATOM 0 HA ILE A 21 -7.136 2.636 -1.582 1.00 0.00 H new ATOM 0 HB ILE A 21 -5.021 0.778 -2.665 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -5.707 3.652 -3.458 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -4.492 3.276 -2.252 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -6.106 1.106 -4.876 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -7.181 0.272 -3.729 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -7.429 1.998 -4.086 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -3.450 3.685 -4.448 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -3.190 1.998 -3.943 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -4.423 2.380 -5.168 1.00 0.00 H new ATOM 380 N LEU A 22 -6.905 -0.514 -0.575 1.00 0.00 N ATOM 381 CA LEU A 22 -7.689 -1.688 -0.205 1.00 0.00 C ATOM 382 C LEU A 22 -8.761 -1.259 0.788 1.00 0.00 C ATOM 383 O LEU A 22 -9.934 -1.535 0.567 1.00 0.00 O ATOM 384 CB LEU A 22 -6.767 -2.786 0.355 1.00 0.00 C ATOM 385 CG LEU A 22 -7.464 -4.141 0.608 1.00 0.00 C ATOM 386 CD1 LEU A 22 -6.408 -5.256 0.581 1.00 0.00 C ATOM 387 CD2 LEU A 22 -8.192 -4.220 1.959 1.00 0.00 C ATOM 0 H LEU A 22 -5.911 -0.604 -0.363 1.00 0.00 H new ATOM 0 HA LEU A 22 -8.184 -2.115 -1.077 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -5.943 -2.940 -0.341 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -6.332 -2.435 1.291 1.00 0.00 H new ATOM 0 HG LEU A 22 -8.212 -4.253 -0.177 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -6.890 -6.218 0.759 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -5.918 -5.270 -0.393 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -5.666 -5.073 1.358 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -8.657 -5.200 2.065 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -7.477 -4.068 2.767 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -8.960 -3.448 2.004 1.00 0.00 H new ATOM 399 N LEU A 23 -8.363 -0.571 1.861 1.00 0.00 N ATOM 400 CA LEU A 23 -9.251 -0.073 2.902 1.00 0.00 C ATOM 401 C LEU A 23 -10.312 0.854 2.305 1.00 0.00 C ATOM 402 O LEU A 23 -11.473 0.784 2.699 1.00 0.00 O ATOM 403 CB LEU A 23 -8.400 0.611 3.987 1.00 0.00 C ATOM 404 CG LEU A 23 -9.220 1.088 5.201 1.00 0.00 C ATOM 405 CD1 LEU A 23 -8.375 0.974 6.477 1.00 0.00 C ATOM 406 CD2 LEU A 23 -9.686 2.547 5.072 1.00 0.00 C ATOM 0 H LEU A 23 -7.384 -0.341 2.030 1.00 0.00 H new ATOM 0 HA LEU A 23 -9.796 -0.895 3.366 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -7.632 -0.084 4.327 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -7.884 1.465 3.548 1.00 0.00 H new ATOM 0 HG LEU A 23 -10.102 0.449 5.247 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -8.960 1.313 7.332 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -8.081 -0.065 6.627 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -7.483 1.593 6.379 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -10.258 2.826 5.957 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -8.818 3.200 4.981 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -10.313 2.652 4.186 1.00 0.00 H new ATOM 418 N LEU A 24 -9.928 1.704 1.349 1.00 0.00 N ATOM 419 CA LEU A 24 -10.818 2.640 0.672 1.00 0.00 C ATOM 420 C LEU A 24 -11.932 1.852 -0.019 1.00 0.00 C ATOM 421 O LEU A 24 -13.113 2.067 0.253 1.00 0.00 O ATOM 422 CB LEU A 24 -9.995 3.490 -0.319 1.00 0.00 C ATOM 423 CG LEU A 24 -10.621 4.842 -0.700 1.00 0.00 C ATOM 424 CD1 LEU A 24 -9.603 5.643 -1.523 1.00 0.00 C ATOM 425 CD2 LEU A 24 -11.919 4.725 -1.507 1.00 0.00 C ATOM 0 H LEU A 24 -8.964 1.759 1.019 1.00 0.00 H new ATOM 0 HA LEU A 24 -11.286 3.323 1.381 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -9.011 3.672 0.114 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -9.841 2.910 -1.229 1.00 0.00 H new ATOM 0 HG LEU A 24 -10.878 5.340 0.235 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -10.035 6.605 -1.800 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -8.703 5.807 -0.930 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -9.347 5.087 -2.425 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -12.296 5.722 -1.736 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -11.723 4.189 -2.436 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -12.662 4.181 -0.924 1.00 0.00 H new ATOM 437 N ILE A 25 -11.561 0.920 -0.900 1.00 0.00 N ATOM 438 CA ILE A 25 -12.522 0.101 -1.633 1.00 0.00 C ATOM 439 C ILE A 25 -13.299 -0.812 -0.685 1.00 0.00 C ATOM 440 O ILE A 25 -14.457 -1.121 -0.962 1.00 0.00 O ATOM 441 CB ILE A 25 -11.819 -0.636 -2.800 1.00 0.00 C ATOM 442 CG1 ILE A 25 -11.125 0.336 -3.789 1.00 0.00 C ATOM 443 CG2 ILE A 25 -12.769 -1.563 -3.578 1.00 0.00 C ATOM 444 CD1 ILE A 25 -12.048 1.348 -4.484 1.00 0.00 C ATOM 0 H ILE A 25 -10.587 0.714 -1.123 1.00 0.00 H new ATOM 0 HA ILE A 25 -13.275 0.740 -2.093 1.00 0.00 H new ATOM 0 HB ILE A 25 -11.055 -1.249 -2.322 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -10.354 0.886 -3.249 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -10.620 -0.253 -4.554 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -12.221 -2.052 -4.383 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -13.174 -2.318 -2.904 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -13.586 -0.977 -3.999 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -11.460 1.977 -5.152 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -12.805 0.815 -5.060 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -12.535 1.971 -3.734 1.00 0.00 H new