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=-0.013) 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 18.541 1.552 2.853 1.00 0.00 N ATOM 57 CA PRO A 5 17.233 1.655 3.497 1.00 0.00 C ATOM 58 C PRO A 5 16.133 2.249 2.614 1.00 0.00 C ATOM 59 O PRO A 5 14.964 1.923 2.812 1.00 0.00 O ATOM 60 CB PRO A 5 17.453 2.439 4.797 1.00 0.00 C ATOM 61 CG PRO A 5 18.810 3.117 4.610 1.00 0.00 C ATOM 62 CD PRO A 5 19.562 2.152 3.697 1.00 0.00 C ATOM 0 HA PRO A 5 16.848 0.656 3.702 1.00 0.00 H new ATOM 0 HB2 PRO A 5 16.662 3.172 4.957 1.00 0.00 H new ATOM 0 HB3 PRO A 5 17.456 1.778 5.664 1.00 0.00 H new ATOM 0 HG2 PRO A 5 18.708 4.103 4.156 1.00 0.00 H new ATOM 0 HG3 PRO A 5 19.325 3.255 5.561 1.00 0.00 H new ATOM 0 HD2 PRO A 5 20.309 2.676 3.100 1.00 0.00 H new ATOM 0 HD3 PRO A 5 20.091 1.394 4.275 1.00 0.00 H new ATOM 70 N VAL A 6 16.468 3.074 1.618 1.00 0.00 N ATOM 71 CA VAL A 6 15.478 3.665 0.719 1.00 0.00 C ATOM 72 C VAL A 6 14.706 2.575 -0.044 1.00 0.00 C ATOM 73 O VAL A 6 13.529 2.769 -0.345 1.00 0.00 O ATOM 74 CB VAL A 6 16.145 4.690 -0.224 1.00 0.00 C ATOM 75 CG1 VAL A 6 16.641 5.904 0.577 1.00 0.00 C ATOM 76 CG2 VAL A 6 17.324 4.113 -1.029 1.00 0.00 C ATOM 0 H VAL A 6 17.429 3.349 1.414 1.00 0.00 H new ATOM 0 HA VAL A 6 14.744 4.208 1.314 1.00 0.00 H new ATOM 0 HB VAL A 6 15.375 4.981 -0.938 1.00 0.00 H new ATOM 0 HG11 VAL A 6 17.109 6.619 -0.099 1.00 0.00 H new ATOM 0 HG12 VAL A 6 15.798 6.378 1.079 1.00 0.00 H new ATOM 0 HG13 VAL A 6 17.369 5.577 1.320 1.00 0.00 H new ATOM 0 HG21 VAL A 6 17.742 4.890 -1.669 1.00 0.00 H new ATOM 0 HG22 VAL A 6 18.092 3.755 -0.343 1.00 0.00 H new ATOM 0 HG23 VAL A 6 16.973 3.285 -1.645 1.00 0.00 H new ATOM 86 N HIS A 7 15.325 1.421 -0.328 1.00 0.00 N ATOM 87 CA HIS A 7 14.668 0.323 -1.030 1.00 0.00 C ATOM 88 C HIS A 7 13.571 -0.224 -0.125 1.00 0.00 C ATOM 89 O HIS A 7 12.416 -0.359 -0.531 1.00 0.00 O ATOM 90 CB HIS A 7 15.675 -0.775 -1.398 1.00 0.00 C ATOM 91 CG HIS A 7 16.790 -0.265 -2.266 1.00 0.00 C ATOM 92 ND1 HIS A 7 18.010 0.168 -1.809 1.00 0.00 N ATOM 93 CD2 HIS A 7 16.757 -0.090 -3.622 1.00 0.00 C ATOM 94 CE1 HIS A 7 18.707 0.603 -2.873 1.00 0.00 C ATOM 95 NE2 HIS A 7 17.980 0.471 -3.992 1.00 0.00 N ATOM 0 H HIS A 7 16.294 1.228 -0.076 1.00 0.00 H new ATOM 0 HA HIS A 7 14.236 0.683 -1.964 1.00 0.00 H new ATOM 0 HB2 HIS A 7 16.094 -1.200 -0.486 1.00 0.00 H new ATOM 0 HB3 HIS A 7 15.156 -1.581 -1.916 1.00 0.00 H new ATOM 0 HD2 HIS A 7 15.939 -0.339 -4.282 1.00 0.00 H new ATOM 0 HE1 HIS A 7 19.710 1.002 -2.832 1.00 0.00 H new ATOM 0 HE2 HIS A 7 18.267 0.731 -4.936 1.00 0.00 H new ATOM 103 N LEU A 8 13.933 -0.510 1.130 1.00 0.00 N ATOM 104 CA LEU A 8 13.012 -1.022 2.133 1.00 0.00 C ATOM 105 C LEU A 8 11.882 -0.009 2.312 1.00 0.00 C ATOM 106 O LEU A 8 10.716 -0.401 2.376 1.00 0.00 O ATOM 107 CB LEU A 8 13.734 -1.283 3.470 1.00 0.00 C ATOM 108 CG LEU A 8 14.942 -2.238 3.385 1.00 0.00 C ATOM 109 CD1 LEU A 8 15.595 -2.362 4.765 1.00 0.00 C ATOM 110 CD2 LEU A 8 14.545 -3.630 2.878 1.00 0.00 C ATOM 0 H LEU A 8 14.885 -0.389 1.475 1.00 0.00 H new ATOM 0 HA LEU A 8 12.604 -1.976 1.800 1.00 0.00 H new ATOM 0 HB2 LEU A 8 14.072 -0.329 3.875 1.00 0.00 H new ATOM 0 HB3 LEU A 8 13.015 -1.693 4.179 1.00 0.00 H new ATOM 0 HG LEU A 8 15.647 -1.815 2.669 1.00 0.00 H new ATOM 0 HD11 LEU A 8 16.449 -3.037 4.704 1.00 0.00 H new ATOM 0 HD12 LEU A 8 15.932 -1.380 5.098 1.00 0.00 H new ATOM 0 HD13 LEU A 8 14.870 -2.757 5.476 1.00 0.00 H new ATOM 0 HD21 LEU A 8 15.428 -4.267 2.835 1.00 0.00 H new ATOM 0 HD22 LEU A 8 13.813 -4.069 3.556 1.00 0.00 H new ATOM 0 HD23 LEU A 8 14.111 -3.544 1.882 1.00 0.00 H new ATOM 122 N LYS A 9 12.212 1.289 2.344 1.00 0.00 N ATOM 123 CA LYS A 9 11.255 2.375 2.498 1.00 0.00 C ATOM 124 C LYS A 9 10.266 2.362 1.341 1.00 0.00 C ATOM 125 O LYS A 9 9.069 2.423 1.601 1.00 0.00 O ATOM 126 CB LYS A 9 11.998 3.724 2.602 1.00 0.00 C ATOM 127 CG LYS A 9 11.159 4.861 3.211 1.00 0.00 C ATOM 128 CD LYS A 9 11.067 4.739 4.740 1.00 0.00 C ATOM 129 CE LYS A 9 10.364 5.935 5.408 1.00 0.00 C ATOM 130 NZ LYS A 9 8.920 6.035 5.083 1.00 0.00 N ATOM 0 H LYS A 9 13.176 1.613 2.261 1.00 0.00 H new ATOM 0 HA LYS A 9 10.690 2.237 3.420 1.00 0.00 H new ATOM 0 HB2 LYS A 9 12.895 3.586 3.206 1.00 0.00 H new ATOM 0 HB3 LYS A 9 12.326 4.023 1.607 1.00 0.00 H new ATOM 0 HG2 LYS A 9 11.602 5.822 2.948 1.00 0.00 H new ATOM 0 HG3 LYS A 9 10.157 4.844 2.783 1.00 0.00 H new ATOM 0 HD2 LYS A 9 10.530 3.824 4.992 1.00 0.00 H new ATOM 0 HD3 LYS A 9 12.072 4.642 5.150 1.00 0.00 H new ATOM 0 HE2 LYS A 9 10.479 5.856 6.489 1.00 0.00 H new ATOM 0 HE3 LYS A 9 10.861 6.855 5.101 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 8.512 6.861 5.566 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 8.802 6.141 4.055 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 8.432 5.173 5.400 1.00 0.00 H new ATOM 144 N ARG A 10 10.722 2.269 0.088 1.00 0.00 N ATOM 145 CA ARG A 10 9.849 2.239 -1.078 1.00 0.00 C ATOM 146 C ARG A 10 8.936 1.017 -1.045 1.00 0.00 C ATOM 147 O ARG A 10 7.794 1.128 -1.476 1.00 0.00 O ATOM 148 CB ARG A 10 10.728 2.269 -2.340 1.00 0.00 C ATOM 149 CG ARG A 10 9.926 2.306 -3.650 1.00 0.00 C ATOM 150 CD ARG A 10 10.871 2.369 -4.861 1.00 0.00 C ATOM 151 NE ARG A 10 10.784 3.652 -5.589 1.00 0.00 N ATOM 152 CZ ARG A 10 10.056 3.917 -6.688 1.00 0.00 C ATOM 153 NH1 ARG A 10 9.250 2.995 -7.215 1.00 0.00 N ATOM 154 NH2 ARG A 10 10.136 5.117 -7.260 1.00 0.00 N ATOM 0 H ARG A 10 11.714 2.212 -0.142 1.00 0.00 H new ATOM 0 HA ARG A 10 9.194 3.110 -1.080 1.00 0.00 H new ATOM 0 HB2 ARG A 10 11.379 3.142 -2.298 1.00 0.00 H new ATOM 0 HB3 ARG A 10 11.373 1.390 -2.344 1.00 0.00 H new ATOM 0 HG2 ARG A 10 9.294 1.421 -3.721 1.00 0.00 H new ATOM 0 HG3 ARG A 10 9.264 3.172 -3.653 1.00 0.00 H new ATOM 0 HD2 ARG A 10 11.896 2.216 -4.524 1.00 0.00 H new ATOM 0 HD3 ARG A 10 10.635 1.553 -5.543 1.00 0.00 H new ATOM 0 HE ARG A 10 11.338 4.423 -5.216 1.00 0.00 H new ATOM 0 HH11 ARG A 10 9.179 2.073 -6.784 1.00 0.00 H new ATOM 0 HH12 ARG A 10 8.704 3.211 -8.049 1.00 0.00 H new ATOM 0 HH21 ARG A 10 10.748 5.831 -6.864 1.00 0.00 H new ATOM 0 HH22 ARG A 10 9.586 5.322 -8.094 1.00 0.00 H new ATOM 168 N LEU A 11 9.406 -0.136 -0.556 1.00 0.00 N ATOM 169 CA LEU A 11 8.594 -1.346 -0.501 1.00 0.00 C ATOM 170 C LEU A 11 7.525 -1.151 0.560 1.00 0.00 C ATOM 171 O LEU A 11 6.369 -1.497 0.352 1.00 0.00 O ATOM 172 CB LEU A 11 9.461 -2.580 -0.195 1.00 0.00 C ATOM 173 CG LEU A 11 10.354 -3.014 -1.376 1.00 0.00 C ATOM 174 CD1 LEU A 11 11.404 -4.014 -0.879 1.00 0.00 C ATOM 175 CD2 LEU A 11 9.538 -3.653 -2.506 1.00 0.00 C ATOM 0 H LEU A 11 10.352 -0.252 -0.192 1.00 0.00 H new ATOM 0 HA LEU A 11 8.125 -1.522 -1.469 1.00 0.00 H new ATOM 0 HB2 LEU A 11 10.092 -2.366 0.668 1.00 0.00 H new ATOM 0 HB3 LEU A 11 8.812 -3.410 0.083 1.00 0.00 H new ATOM 0 HG LEU A 11 10.836 -2.122 -1.775 1.00 0.00 H new ATOM 0 HD11 LEU A 11 12.036 -4.322 -1.712 1.00 0.00 H new ATOM 0 HD12 LEU A 11 12.019 -3.544 -0.111 1.00 0.00 H new ATOM 0 HD13 LEU A 11 10.905 -4.888 -0.460 1.00 0.00 H new ATOM 0 HD21 LEU A 11 10.205 -3.944 -3.317 1.00 0.00 H new ATOM 0 HD22 LEU A 11 9.021 -4.535 -2.128 1.00 0.00 H new ATOM 0 HD23 LEU A 11 8.807 -2.935 -2.878 1.00 0.00 H new ATOM 187 N LYS A 12 7.913 -0.621 1.721 1.00 0.00 N ATOM 188 CA LYS A 12 6.963 -0.370 2.802 1.00 0.00 C ATOM 189 C LYS A 12 5.939 0.680 2.371 1.00 0.00 C ATOM 190 O LYS A 12 4.771 0.525 2.692 1.00 0.00 O ATOM 191 CB LYS A 12 7.709 0.031 4.084 1.00 0.00 C ATOM 192 CG LYS A 12 7.871 -1.110 5.109 1.00 0.00 C ATOM 193 CD LYS A 12 8.745 -2.296 4.663 1.00 0.00 C ATOM 194 CE LYS A 12 7.970 -3.315 3.813 1.00 0.00 C ATOM 195 NZ LYS A 12 8.841 -4.381 3.275 1.00 0.00 N ATOM 0 H LYS A 12 8.875 -0.359 1.935 1.00 0.00 H new ATOM 0 HA LYS A 12 6.414 -1.285 3.023 1.00 0.00 H new ATOM 0 HB2 LYS A 12 8.697 0.403 3.814 1.00 0.00 H new ATOM 0 HB3 LYS A 12 7.176 0.856 4.557 1.00 0.00 H new ATOM 0 HG2 LYS A 12 8.296 -0.694 6.022 1.00 0.00 H new ATOM 0 HG3 LYS A 12 6.881 -1.489 5.362 1.00 0.00 H new ATOM 0 HD2 LYS A 12 9.594 -1.922 4.091 1.00 0.00 H new ATOM 0 HD3 LYS A 12 9.149 -2.796 5.543 1.00 0.00 H new ATOM 0 HE2 LYS A 12 7.183 -3.764 4.418 1.00 0.00 H new ATOM 0 HE3 LYS A 12 7.481 -2.798 2.987 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 8.271 -5.042 2.709 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 9.577 -3.958 2.675 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 9.288 -4.894 4.062 1.00 0.00 H new ATOM 209 N LEU A 13 6.356 1.721 1.649 1.00 0.00 N ATOM 210 CA LEU A 13 5.475 2.779 1.172 1.00 0.00 C ATOM 211 C LEU A 13 4.452 2.186 0.211 1.00 0.00 C ATOM 212 O LEU A 13 3.266 2.437 0.370 1.00 0.00 O ATOM 213 CB LEU A 13 6.292 3.898 0.501 1.00 0.00 C ATOM 214 CG LEU A 13 5.427 5.022 -0.108 1.00 0.00 C ATOM 215 CD1 LEU A 13 4.573 5.739 0.945 1.00 0.00 C ATOM 216 CD2 LEU A 13 6.349 6.041 -0.788 1.00 0.00 C ATOM 0 H LEU A 13 7.330 1.851 1.377 1.00 0.00 H new ATOM 0 HA LEU A 13 4.946 3.222 2.015 1.00 0.00 H new ATOM 0 HB2 LEU A 13 6.969 4.332 1.237 1.00 0.00 H new ATOM 0 HB3 LEU A 13 6.911 3.463 -0.284 1.00 0.00 H new ATOM 0 HG LEU A 13 4.745 4.567 -0.827 1.00 0.00 H new ATOM 0 HD11 LEU A 13 3.984 6.520 0.465 1.00 0.00 H new ATOM 0 HD12 LEU A 13 3.905 5.022 1.422 1.00 0.00 H new ATOM 0 HD13 LEU A 13 5.223 6.185 1.698 1.00 0.00 H new ATOM 0 HD21 LEU A 13 5.749 6.841 -1.223 1.00 0.00 H new ATOM 0 HD22 LEU A 13 7.034 6.460 -0.051 1.00 0.00 H new ATOM 0 HD23 LEU A 13 6.920 5.547 -1.574 1.00 0.00 H new ATOM 228 N LEU A 14 4.912 1.395 -0.763 1.00 0.00 N ATOM 229 CA LEU A 14 4.049 0.751 -1.747 1.00 0.00 C ATOM 230 C LEU A 14 3.018 -0.125 -1.040 1.00 0.00 C ATOM 231 O LEU A 14 1.841 -0.071 -1.380 1.00 0.00 O ATOM 232 CB LEU A 14 4.928 -0.039 -2.731 1.00 0.00 C ATOM 233 CG LEU A 14 4.158 -0.690 -3.901 1.00 0.00 C ATOM 234 CD1 LEU A 14 5.108 -0.803 -5.102 1.00 0.00 C ATOM 235 CD2 LEU A 14 3.634 -2.096 -3.572 1.00 0.00 C ATOM 0 H LEU A 14 5.902 1.185 -0.888 1.00 0.00 H new ATOM 0 HA LEU A 14 3.490 1.492 -2.318 1.00 0.00 H new ATOM 0 HB2 LEU A 14 5.685 0.630 -3.139 1.00 0.00 H new ATOM 0 HB3 LEU A 14 5.455 -0.819 -2.181 1.00 0.00 H new ATOM 0 HG LEU A 14 3.295 -0.059 -4.112 1.00 0.00 H new ATOM 0 HD11 LEU A 14 4.582 -1.261 -5.940 1.00 0.00 H new ATOM 0 HD12 LEU A 14 5.452 0.191 -5.389 1.00 0.00 H new ATOM 0 HD13 LEU A 14 5.965 -1.419 -4.831 1.00 0.00 H new ATOM 0 HD21 LEU A 14 3.103 -2.497 -4.435 1.00 0.00 H new ATOM 0 HD22 LEU A 14 4.472 -2.748 -3.326 1.00 0.00 H new ATOM 0 HD23 LEU A 14 2.955 -2.041 -2.721 1.00 0.00 H new ATOM 247 N LEU A 15 3.451 -0.914 -0.052 1.00 0.00 N ATOM 248 CA LEU A 15 2.549 -1.790 0.692 1.00 0.00 C ATOM 249 C LEU A 15 1.526 -0.972 1.479 1.00 0.00 C ATOM 250 O LEU A 15 0.355 -1.335 1.494 1.00 0.00 O ATOM 251 CB LEU A 15 3.339 -2.730 1.616 1.00 0.00 C ATOM 252 CG LEU A 15 4.031 -3.874 0.847 1.00 0.00 C ATOM 253 CD1 LEU A 15 5.109 -4.516 1.730 1.00 0.00 C ATOM 254 CD2 LEU A 15 3.038 -4.954 0.399 1.00 0.00 C ATOM 0 H LEU A 15 4.424 -0.962 0.250 1.00 0.00 H new ATOM 0 HA LEU A 15 2.005 -2.406 -0.023 1.00 0.00 H new ATOM 0 HB2 LEU A 15 4.090 -2.155 2.157 1.00 0.00 H new ATOM 0 HB3 LEU A 15 2.664 -3.153 2.360 1.00 0.00 H new ATOM 0 HG LEU A 15 4.480 -3.439 -0.046 1.00 0.00 H new ATOM 0 HD11 LEU A 15 5.595 -5.323 1.182 1.00 0.00 H new ATOM 0 HD12 LEU A 15 5.851 -3.765 2.003 1.00 0.00 H new ATOM 0 HD13 LEU A 15 4.649 -4.916 2.633 1.00 0.00 H new ATOM 0 HD21 LEU A 15 3.571 -5.738 -0.138 1.00 0.00 H new ATOM 0 HD22 LEU A 15 2.547 -5.382 1.273 1.00 0.00 H new ATOM 0 HD23 LEU A 15 2.289 -4.510 -0.257 1.00 0.00 H new ATOM 266 N LEU A 16 1.945 0.120 2.128 1.00 0.00 N ATOM 267 CA LEU A 16 1.028 0.966 2.888 1.00 0.00 C ATOM 268 C LEU A 16 0.021 1.619 1.945 1.00 0.00 C ATOM 269 O LEU A 16 -1.146 1.726 2.301 1.00 0.00 O ATOM 270 CB LEU A 16 1.780 2.033 3.712 1.00 0.00 C ATOM 271 CG LEU A 16 1.899 1.717 5.216 1.00 0.00 C ATOM 272 CD1 LEU A 16 0.537 1.724 5.922 1.00 0.00 C ATOM 273 CD2 LEU A 16 2.627 0.394 5.490 1.00 0.00 C ATOM 0 H LEU A 16 2.915 0.436 2.140 1.00 0.00 H new ATOM 0 HA LEU A 16 0.494 0.333 3.597 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.782 2.152 3.299 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.271 2.989 3.594 1.00 0.00 H new ATOM 0 HG LEU A 16 2.505 2.522 5.632 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.674 1.496 6.979 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.079 2.708 5.819 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.111 0.973 5.470 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.681 0.224 6.565 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.082 -0.425 5.020 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.636 0.442 5.079 1.00 0.00 H new ATOM 285 N LEU A 17 0.448 2.048 0.754 1.00 0.00 N ATOM 286 CA LEU A 17 -0.430 2.664 -0.223 1.00 0.00 C ATOM 287 C LEU A 17 -1.457 1.639 -0.696 1.00 0.00 C ATOM 288 O LEU A 17 -2.632 1.972 -0.799 1.00 0.00 O ATOM 289 CB LEU A 17 0.380 3.248 -1.392 1.00 0.00 C ATOM 290 CG LEU A 17 -0.497 3.875 -2.498 1.00 0.00 C ATOM 291 CD1 LEU A 17 -1.356 5.037 -1.982 1.00 0.00 C ATOM 292 CD2 LEU A 17 0.411 4.384 -3.623 1.00 0.00 C ATOM 0 H LEU A 17 1.418 1.974 0.447 1.00 0.00 H new ATOM 0 HA LEU A 17 -0.963 3.496 0.238 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.063 4.006 -1.008 1.00 0.00 H new ATOM 0 HB3 LEU A 17 0.993 2.459 -1.829 1.00 0.00 H new ATOM 0 HG LEU A 17 -1.176 3.102 -2.858 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.952 5.440 -2.801 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -2.018 4.678 -1.194 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -0.709 5.819 -1.585 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.199 4.829 -4.409 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.096 5.134 -3.227 1.00 0.00 H new ATOM 0 HD23 LEU A 17 0.983 3.552 -4.034 1.00 0.00 H new ATOM 304 N LEU A 18 -1.029 0.405 -0.981 1.00 0.00 N ATOM 305 CA LEU A 18 -1.909 -0.662 -1.415 1.00 0.00 C ATOM 306 C LEU A 18 -2.953 -0.892 -0.318 1.00 0.00 C ATOM 307 O LEU A 18 -4.136 -0.992 -0.621 1.00 0.00 O ATOM 308 CB LEU A 18 -1.057 -1.905 -1.721 1.00 0.00 C ATOM 309 CG LEU A 18 -1.885 -3.181 -1.931 1.00 0.00 C ATOM 310 CD1 LEU A 18 -2.839 -3.079 -3.127 1.00 0.00 C ATOM 311 CD2 LEU A 18 -0.940 -4.372 -2.133 1.00 0.00 C ATOM 0 H LEU A 18 -0.050 0.125 -0.913 1.00 0.00 H new ATOM 0 HA LEU A 18 -2.446 -0.413 -2.330 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.462 -1.717 -2.615 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.357 -2.067 -0.901 1.00 0.00 H new ATOM 0 HG LEU A 18 -2.498 -3.320 -1.040 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -3.398 -4.009 -3.227 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -3.533 -2.254 -2.969 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.265 -2.901 -4.036 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -1.525 -5.279 -2.282 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -0.314 -4.196 -3.008 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -0.308 -4.489 -1.253 1.00 0.00 H new ATOM 323 N LEU A 19 -2.519 -0.952 0.946 1.00 0.00 N ATOM 324 CA LEU A 19 -3.402 -1.142 2.091 1.00 0.00 C ATOM 325 C LEU A 19 -4.394 0.019 2.179 1.00 0.00 C ATOM 326 O LEU A 19 -5.576 -0.222 2.401 1.00 0.00 O ATOM 327 CB LEU A 19 -2.575 -1.341 3.359 1.00 0.00 C ATOM 328 CG LEU A 19 -3.319 -1.597 4.689 1.00 0.00 C ATOM 329 CD1 LEU A 19 -3.902 -0.335 5.338 1.00 0.00 C ATOM 330 CD2 LEU A 19 -4.387 -2.691 4.575 1.00 0.00 C ATOM 0 H LEU A 19 -1.535 -0.869 1.200 1.00 0.00 H new ATOM 0 HA LEU A 19 -3.997 -2.047 1.968 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -1.902 -2.181 3.188 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -1.953 -0.456 3.492 1.00 0.00 H new ATOM 0 HG LEU A 19 -2.539 -1.957 5.360 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -4.407 -0.603 6.266 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -3.098 0.368 5.553 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -4.616 0.128 4.657 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -4.875 -2.825 5.540 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -5.129 -2.399 3.831 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -3.918 -3.627 4.272 1.00 0.00 H new ATOM 342 N LEU A 20 -3.943 1.264 1.988 1.00 0.00 N ATOM 343 CA LEU A 20 -4.804 2.442 2.039 1.00 0.00 C ATOM 344 C LEU A 20 -5.885 2.332 0.967 1.00 0.00 C ATOM 345 O LEU A 20 -7.059 2.518 1.270 1.00 0.00 O ATOM 346 CB LEU A 20 -3.950 3.718 1.902 1.00 0.00 C ATOM 347 CG LEU A 20 -4.684 5.075 1.978 1.00 0.00 C ATOM 348 CD1 LEU A 20 -5.399 5.476 0.679 1.00 0.00 C ATOM 349 CD2 LEU A 20 -5.644 5.172 3.170 1.00 0.00 C ATOM 0 H LEU A 20 -2.965 1.479 1.793 1.00 0.00 H new ATOM 0 HA LEU A 20 -5.312 2.502 3.002 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -3.191 3.701 2.684 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -3.425 3.672 0.948 1.00 0.00 H new ATOM 0 HG LEU A 20 -3.882 5.797 2.131 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -5.889 6.440 0.816 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -4.671 5.551 -0.129 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -6.145 4.722 0.427 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -6.129 6.148 3.168 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -6.400 4.391 3.092 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -5.086 5.046 4.098 1.00 0.00 H new ATOM 361 N ILE A 21 -5.511 2.026 -0.278 1.00 0.00 N ATOM 362 CA ILE A 21 -6.463 1.888 -1.376 1.00 0.00 C ATOM 363 C ILE A 21 -7.424 0.728 -1.078 1.00 0.00 C ATOM 364 O ILE A 21 -8.617 0.857 -1.344 1.00 0.00 O ATOM 365 CB ILE A 21 -5.700 1.754 -2.716 1.00 0.00 C ATOM 366 CG1 ILE A 21 -4.909 3.039 -3.072 1.00 0.00 C ATOM 367 CG2 ILE A 21 -6.617 1.368 -3.890 1.00 0.00 C ATOM 368 CD1 ILE A 21 -5.750 4.302 -3.316 1.00 0.00 C ATOM 0 H ILE A 21 -4.541 1.868 -0.550 1.00 0.00 H new ATOM 0 HA ILE A 21 -7.082 2.780 -1.472 1.00 0.00 H new ATOM 0 HB ILE A 21 -4.992 0.940 -2.561 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -4.206 3.245 -2.264 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -4.318 2.842 -3.966 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -6.026 1.289 -4.802 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -7.092 0.409 -3.681 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -7.384 2.132 -4.019 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -5.092 5.137 -3.557 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -6.434 4.129 -4.146 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -6.321 4.538 -2.418 1.00 0.00 H new ATOM 380 N LEU A 22 -6.946 -0.385 -0.511 1.00 0.00 N ATOM 381 CA LEU A 22 -7.790 -1.529 -0.171 1.00 0.00 C ATOM 382 C LEU A 22 -8.838 -1.091 0.849 1.00 0.00 C ATOM 383 O LEU A 22 -10.021 -1.375 0.687 1.00 0.00 O ATOM 384 CB LEU A 22 -6.930 -2.673 0.386 1.00 0.00 C ATOM 385 CG LEU A 22 -7.732 -3.939 0.747 1.00 0.00 C ATOM 386 CD1 LEU A 22 -8.460 -4.544 -0.461 1.00 0.00 C ATOM 387 CD2 LEU A 22 -6.775 -4.985 1.332 1.00 0.00 C ATOM 0 H LEU A 22 -5.962 -0.515 -0.276 1.00 0.00 H new ATOM 0 HA LEU A 22 -8.295 -1.893 -1.066 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -6.170 -2.934 -0.350 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -6.406 -2.321 1.275 1.00 0.00 H new ATOM 0 HG LEU A 22 -8.492 -3.650 1.473 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -9.008 -5.433 -0.148 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -9.158 -3.813 -0.869 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -7.732 -4.817 -1.225 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -7.333 -5.885 1.591 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -6.011 -5.232 0.595 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -6.300 -4.583 2.227 1.00 0.00 H new ATOM 399 N LEU A 23 -8.392 -0.390 1.893 1.00 0.00 N ATOM 400 CA LEU A 23 -9.227 0.137 2.962 1.00 0.00 C ATOM 401 C LEU A 23 -10.268 1.091 2.372 1.00 0.00 C ATOM 402 O LEU A 23 -11.421 1.063 2.788 1.00 0.00 O ATOM 403 CB LEU A 23 -8.322 0.796 4.017 1.00 0.00 C ATOM 404 CG LEU A 23 -9.089 1.283 5.260 1.00 0.00 C ATOM 405 CD1 LEU A 23 -8.197 1.160 6.503 1.00 0.00 C ATOM 406 CD2 LEU A 23 -9.544 2.746 5.146 1.00 0.00 C ATOM 0 H LEU A 23 -7.404 -0.169 2.017 1.00 0.00 H new ATOM 0 HA LEU A 23 -9.782 -0.657 3.462 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -7.558 0.083 4.327 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -7.804 1.641 3.564 1.00 0.00 H new ATOM 0 HG LEU A 23 -9.975 0.654 5.341 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -8.745 1.506 7.380 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -7.909 0.118 6.643 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -7.302 1.769 6.371 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -10.079 3.032 6.052 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -8.673 3.389 5.020 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -10.203 2.856 4.285 1.00 0.00 H new ATOM 418 N LEU A 24 -9.882 1.915 1.394 1.00 0.00 N ATOM 419 CA LEU A 24 -10.768 2.859 0.720 1.00 0.00 C ATOM 420 C LEU A 24 -11.875 2.057 0.027 1.00 0.00 C ATOM 421 O LEU A 24 -13.061 2.319 0.221 1.00 0.00 O ATOM 422 CB LEU A 24 -9.939 3.698 -0.275 1.00 0.00 C ATOM 423 CG LEU A 24 -10.537 5.068 -0.632 1.00 0.00 C ATOM 424 CD1 LEU A 24 -9.511 5.855 -1.460 1.00 0.00 C ATOM 425 CD2 LEU A 24 -11.848 4.988 -1.423 1.00 0.00 C ATOM 0 H LEU A 24 -8.924 1.943 1.044 1.00 0.00 H new ATOM 0 HA LEU A 24 -11.234 3.551 1.422 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -8.945 3.851 0.144 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -9.813 3.124 -1.193 1.00 0.00 H new ATOM 0 HG LEU A 24 -10.769 5.562 0.311 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -9.924 6.830 -1.720 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -8.600 5.990 -0.877 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -9.280 5.304 -2.372 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -12.206 5.995 -1.636 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -11.676 4.458 -2.360 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -12.595 4.454 -0.836 1.00 0.00 H new ATOM 437 N ILE A 25 -11.483 1.050 -0.758 1.00 0.00 N ATOM 438 CA ILE A 25 -12.388 0.170 -1.494 1.00 0.00 C ATOM 439 C ILE A 25 -13.291 -0.611 -0.535 1.00 0.00 C ATOM 440 O ILE A 25 -14.389 -1.004 -0.933 1.00 0.00 O ATOM 441 CB ILE A 25 -11.574 -0.708 -2.482 1.00 0.00 C ATOM 442 CG1 ILE A 25 -10.960 0.182 -3.591 1.00 0.00 C ATOM 443 CG2 ILE A 25 -12.415 -1.825 -3.132 1.00 0.00 C ATOM 444 CD1 ILE A 25 -9.857 -0.511 -4.401 1.00 0.00 C ATOM 0 H ILE A 25 -10.500 0.820 -0.902 1.00 0.00 H new ATOM 0 HA ILE A 25 -13.074 0.756 -2.105 1.00 0.00 H new ATOM 0 HB ILE A 25 -10.790 -1.192 -1.899 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -11.752 0.499 -4.270 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -10.551 1.084 -3.135 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -11.789 -2.403 -3.812 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -12.810 -2.481 -2.356 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -13.241 -1.382 -3.688 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -9.476 0.175 -5.158 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -9.045 -0.803 -3.735 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -10.265 -1.398 -4.887 1.00 0.00 H new