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= 0.93 K(o=0.93,f=-6.7!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 172:sc= -0.318 (180deg=-0.506) USER MOD ----------------------------------------------------------------- ATOM 56 N PRO A 5 18.340 1.900 2.597 1.00 0.00 N ATOM 57 CA PRO A 5 17.176 2.315 3.374 1.00 0.00 C ATOM 58 C PRO A 5 16.064 2.908 2.511 1.00 0.00 C ATOM 59 O PRO A 5 14.892 2.675 2.799 1.00 0.00 O ATOM 60 CB PRO A 5 17.690 3.271 4.456 1.00 0.00 C ATOM 61 CG PRO A 5 19.071 3.698 3.961 1.00 0.00 C ATOM 62 CD PRO A 5 19.547 2.492 3.155 1.00 0.00 C ATOM 0 HA PRO A 5 16.696 1.453 3.838 1.00 0.00 H new ATOM 0 HB2 PRO A 5 17.028 4.129 4.575 1.00 0.00 H new ATOM 0 HB3 PRO A 5 17.751 2.778 5.426 1.00 0.00 H new ATOM 0 HG2 PRO A 5 19.017 4.596 3.346 1.00 0.00 H new ATOM 0 HG3 PRO A 5 19.744 3.919 4.789 1.00 0.00 H new ATOM 0 HD2 PRO A 5 20.237 2.794 2.367 1.00 0.00 H new ATOM 0 HD3 PRO A 5 20.077 1.781 3.788 1.00 0.00 H new ATOM 70 N VAL A 6 16.397 3.624 1.432 1.00 0.00 N ATOM 71 CA VAL A 6 15.397 4.207 0.541 1.00 0.00 C ATOM 72 C VAL A 6 14.578 3.061 -0.075 1.00 0.00 C ATOM 73 O VAL A 6 13.351 3.146 -0.124 1.00 0.00 O ATOM 74 CB VAL A 6 16.077 5.103 -0.518 1.00 0.00 C ATOM 75 CG1 VAL A 6 15.041 5.820 -1.395 1.00 0.00 C ATOM 76 CG2 VAL A 6 16.983 6.163 0.132 1.00 0.00 C ATOM 0 H VAL A 6 17.361 3.813 1.156 1.00 0.00 H new ATOM 0 HA VAL A 6 14.715 4.857 1.089 1.00 0.00 H new ATOM 0 HB VAL A 6 16.683 4.440 -1.136 1.00 0.00 H new ATOM 0 HG11 VAL A 6 15.554 6.442 -2.129 1.00 0.00 H new ATOM 0 HG12 VAL A 6 14.427 5.081 -1.910 1.00 0.00 H new ATOM 0 HG13 VAL A 6 14.406 6.447 -0.769 1.00 0.00 H new ATOM 0 HG21 VAL A 6 17.444 6.774 -0.645 1.00 0.00 H new ATOM 0 HG22 VAL A 6 16.387 6.798 0.788 1.00 0.00 H new ATOM 0 HG23 VAL A 6 17.761 5.669 0.714 1.00 0.00 H new ATOM 86 N HIS A 7 15.226 1.980 -0.534 1.00 0.00 N ATOM 87 CA HIS A 7 14.517 0.844 -1.100 1.00 0.00 C ATOM 88 C HIS A 7 13.648 0.185 -0.035 1.00 0.00 C ATOM 89 O HIS A 7 12.512 -0.172 -0.342 1.00 0.00 O ATOM 90 CB HIS A 7 15.470 -0.154 -1.774 1.00 0.00 C ATOM 91 CG HIS A 7 15.331 -0.009 -3.261 1.00 0.00 C ATOM 92 ND1 HIS A 7 15.967 0.930 -4.039 1.00 0.00 N ATOM 93 CD2 HIS A 7 14.318 -0.556 -4.002 1.00 0.00 C ATOM 94 CE1 HIS A 7 15.338 0.960 -5.223 1.00 0.00 C ATOM 95 NE2 HIS A 7 14.314 0.084 -5.245 1.00 0.00 N ATOM 0 H HIS A 7 16.241 1.877 -0.520 1.00 0.00 H new ATOM 0 HA HIS A 7 13.862 1.210 -1.890 1.00 0.00 H new ATOM 0 HB2 HIS A 7 16.499 0.038 -1.468 1.00 0.00 H new ATOM 0 HB3 HIS A 7 15.231 -1.173 -1.468 1.00 0.00 H new ATOM 0 HD1 HIS A 7 16.769 1.498 -3.766 1.00 0.00 H new ATOM 0 HD2 HIS A 7 13.645 -1.339 -3.684 1.00 0.00 H new ATOM 0 HE1 HIS A 7 15.615 1.600 -6.048 1.00 0.00 H new ATOM 103 N LEU A 8 14.140 0.040 1.201 1.00 0.00 N ATOM 104 CA LEU A 8 13.349 -0.556 2.279 1.00 0.00 C ATOM 105 C LEU A 8 12.094 0.304 2.473 1.00 0.00 C ATOM 106 O LEU A 8 10.985 -0.225 2.551 1.00 0.00 O ATOM 107 CB LEU A 8 14.158 -0.679 3.585 1.00 0.00 C ATOM 108 CG LEU A 8 15.415 -1.570 3.494 1.00 0.00 C ATOM 109 CD1 LEU A 8 16.140 -1.577 4.843 1.00 0.00 C ATOM 110 CD2 LEU A 8 15.089 -3.013 3.086 1.00 0.00 C ATOM 0 H LEU A 8 15.079 0.327 1.477 1.00 0.00 H new ATOM 0 HA LEU A 8 13.066 -1.573 2.007 1.00 0.00 H new ATOM 0 HB2 LEU A 8 14.461 0.319 3.902 1.00 0.00 H new ATOM 0 HB3 LEU A 8 13.505 -1.076 4.363 1.00 0.00 H new ATOM 0 HG LEU A 8 16.052 -1.147 2.718 1.00 0.00 H new ATOM 0 HD11 LEU A 8 17.027 -2.207 4.776 1.00 0.00 H new ATOM 0 HD12 LEU A 8 16.435 -0.560 5.103 1.00 0.00 H new ATOM 0 HD13 LEU A 8 15.474 -1.969 5.612 1.00 0.00 H new ATOM 0 HD21 LEU A 8 16.010 -3.594 3.038 1.00 0.00 H new ATOM 0 HD22 LEU A 8 14.418 -3.456 3.822 1.00 0.00 H new ATOM 0 HD23 LEU A 8 14.607 -3.015 2.108 1.00 0.00 H new ATOM 122 N LYS A 9 12.252 1.634 2.482 1.00 0.00 N ATOM 123 CA LYS A 9 11.161 2.593 2.630 1.00 0.00 C ATOM 124 C LYS A 9 10.164 2.375 1.495 1.00 0.00 C ATOM 125 O LYS A 9 8.980 2.207 1.766 1.00 0.00 O ATOM 126 CB LYS A 9 11.719 4.034 2.624 1.00 0.00 C ATOM 127 CG LYS A 9 10.832 5.074 3.334 1.00 0.00 C ATOM 128 CD LYS A 9 11.226 5.225 4.813 1.00 0.00 C ATOM 129 CE LYS A 9 10.508 6.381 5.535 1.00 0.00 C ATOM 130 NZ LYS A 9 9.049 6.180 5.704 1.00 0.00 N ATOM 0 H LYS A 9 13.165 2.078 2.384 1.00 0.00 H new ATOM 0 HA LYS A 9 10.651 2.444 3.582 1.00 0.00 H new ATOM 0 HB2 LYS A 9 12.700 4.030 3.098 1.00 0.00 H new ATOM 0 HB3 LYS A 9 11.865 4.347 1.590 1.00 0.00 H new ATOM 0 HG2 LYS A 9 10.922 6.037 2.831 1.00 0.00 H new ATOM 0 HG3 LYS A 9 9.787 4.774 3.262 1.00 0.00 H new ATOM 0 HD2 LYS A 9 11.008 4.293 5.334 1.00 0.00 H new ATOM 0 HD3 LYS A 9 12.303 5.382 4.878 1.00 0.00 H new ATOM 0 HE2 LYS A 9 10.961 6.518 6.517 1.00 0.00 H new ATOM 0 HE3 LYS A 9 10.674 7.302 4.976 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 8.640 6.999 6.197 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 8.602 6.080 4.770 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 8.880 5.320 6.263 1.00 0.00 H new ATOM 144 N ARG A 10 10.618 2.339 0.239 1.00 0.00 N ATOM 145 CA ARG A 10 9.783 2.136 -0.940 1.00 0.00 C ATOM 146 C ARG A 10 9.043 0.801 -0.882 1.00 0.00 C ATOM 147 O ARG A 10 7.907 0.728 -1.340 1.00 0.00 O ATOM 148 CB ARG A 10 10.679 2.284 -2.191 1.00 0.00 C ATOM 149 CG ARG A 10 9.972 2.020 -3.533 1.00 0.00 C ATOM 150 CD ARG A 10 10.086 0.554 -3.991 1.00 0.00 C ATOM 151 NE ARG A 10 11.136 0.354 -5.015 1.00 0.00 N ATOM 152 CZ ARG A 10 10.971 0.088 -6.321 1.00 0.00 C ATOM 153 NH1 ARG A 10 9.758 0.047 -6.873 1.00 0.00 N ATOM 154 NH2 ARG A 10 12.042 -0.140 -7.074 1.00 0.00 N ATOM 0 H ARG A 10 11.606 2.454 0.012 1.00 0.00 H new ATOM 0 HA ARG A 10 8.996 2.889 -0.983 1.00 0.00 H new ATOM 0 HB2 ARG A 10 11.091 3.293 -2.207 1.00 0.00 H new ATOM 0 HB3 ARG A 10 11.521 1.597 -2.100 1.00 0.00 H new ATOM 0 HG2 ARG A 10 8.919 2.286 -3.442 1.00 0.00 H new ATOM 0 HG3 ARG A 10 10.400 2.669 -4.297 1.00 0.00 H new ATOM 0 HD2 ARG A 10 10.302 -0.076 -3.128 1.00 0.00 H new ATOM 0 HD3 ARG A 10 9.127 0.228 -4.392 1.00 0.00 H new ATOM 0 HE ARG A 10 12.100 0.427 -4.690 1.00 0.00 H new ATOM 0 HH11 ARG A 10 8.931 0.220 -6.301 1.00 0.00 H new ATOM 0 HH12 ARG A 10 9.657 -0.157 -7.867 1.00 0.00 H new ATOM 0 HH21 ARG A 10 12.973 -0.112 -6.658 1.00 0.00 H new ATOM 0 HH22 ARG A 10 11.933 -0.343 -8.068 1.00 0.00 H new ATOM 168 N LEU A 11 9.653 -0.255 -0.341 1.00 0.00 N ATOM 169 CA LEU A 11 9.038 -1.577 -0.250 1.00 0.00 C ATOM 170 C LEU A 11 7.963 -1.575 0.825 1.00 0.00 C ATOM 171 O LEU A 11 7.074 -2.422 0.815 1.00 0.00 O ATOM 172 CB LEU A 11 10.103 -2.651 0.037 1.00 0.00 C ATOM 173 CG LEU A 11 10.982 -2.981 -1.187 1.00 0.00 C ATOM 174 CD1 LEU A 11 12.235 -3.742 -0.740 1.00 0.00 C ATOM 175 CD2 LEU A 11 10.224 -3.817 -2.227 1.00 0.00 C ATOM 0 H LEU A 11 10.595 -0.215 0.049 1.00 0.00 H new ATOM 0 HA LEU A 11 8.572 -1.817 -1.206 1.00 0.00 H new ATOM 0 HB2 LEU A 11 10.741 -2.311 0.853 1.00 0.00 H new ATOM 0 HB3 LEU A 11 9.609 -3.561 0.377 1.00 0.00 H new ATOM 0 HG LEU A 11 11.263 -2.036 -1.652 1.00 0.00 H new ATOM 0 HD11 LEU A 11 12.851 -3.972 -1.610 1.00 0.00 H new ATOM 0 HD12 LEU A 11 12.805 -3.127 -0.044 1.00 0.00 H new ATOM 0 HD13 LEU A 11 11.941 -4.669 -0.248 1.00 0.00 H new ATOM 0 HD21 LEU A 11 10.879 -4.027 -3.072 1.00 0.00 H new ATOM 0 HD22 LEU A 11 9.902 -4.755 -1.775 1.00 0.00 H new ATOM 0 HD23 LEU A 11 9.351 -3.263 -2.573 1.00 0.00 H new ATOM 187 N LYS A 12 8.080 -0.715 1.834 1.00 0.00 N ATOM 188 CA LYS A 12 7.077 -0.612 2.887 1.00 0.00 C ATOM 189 C LYS A 12 5.958 0.331 2.449 1.00 0.00 C ATOM 190 O LYS A 12 4.799 0.037 2.706 1.00 0.00 O ATOM 191 CB LYS A 12 7.750 -0.247 4.214 1.00 0.00 C ATOM 192 CG LYS A 12 8.039 -1.501 5.068 1.00 0.00 C ATOM 193 CD LYS A 12 9.049 -2.499 4.456 1.00 0.00 C ATOM 194 CE LYS A 12 8.511 -3.924 4.213 1.00 0.00 C ATOM 195 NZ LYS A 12 7.390 -4.001 3.243 1.00 0.00 N ATOM 0 H LYS A 12 8.867 -0.075 1.943 1.00 0.00 H new ATOM 0 HA LYS A 12 6.594 -1.573 3.062 1.00 0.00 H new ATOM 0 HB2 LYS A 12 8.682 0.282 4.016 1.00 0.00 H new ATOM 0 HB3 LYS A 12 7.109 0.435 4.773 1.00 0.00 H new ATOM 0 HG2 LYS A 12 8.414 -1.180 6.040 1.00 0.00 H new ATOM 0 HG3 LYS A 12 7.099 -2.024 5.246 1.00 0.00 H new ATOM 0 HD2 LYS A 12 9.402 -2.096 3.507 1.00 0.00 H new ATOM 0 HD3 LYS A 12 9.914 -2.564 5.116 1.00 0.00 H new ATOM 0 HE2 LYS A 12 9.328 -4.551 3.856 1.00 0.00 H new ATOM 0 HE3 LYS A 12 8.181 -4.341 5.164 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 7.179 -4.998 3.035 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 6.548 -3.546 3.649 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 7.657 -3.513 2.364 1.00 0.00 H new ATOM 209 N LEU A 13 6.302 1.422 1.766 1.00 0.00 N ATOM 210 CA LEU A 13 5.380 2.430 1.259 1.00 0.00 C ATOM 211 C LEU A 13 4.427 1.764 0.286 1.00 0.00 C ATOM 212 O LEU A 13 3.226 1.941 0.421 1.00 0.00 O ATOM 213 CB LEU A 13 6.164 3.589 0.612 1.00 0.00 C ATOM 214 CG LEU A 13 5.339 4.772 0.052 1.00 0.00 C ATOM 215 CD1 LEU A 13 4.705 4.503 -1.319 1.00 0.00 C ATOM 216 CD2 LEU A 13 4.285 5.283 1.041 1.00 0.00 C ATOM 0 H LEU A 13 7.274 1.634 1.543 1.00 0.00 H new ATOM 0 HA LEU A 13 4.796 2.862 2.072 1.00 0.00 H new ATOM 0 HB2 LEU A 13 6.859 3.983 1.354 1.00 0.00 H new ATOM 0 HB3 LEU A 13 6.763 3.180 -0.201 1.00 0.00 H new ATOM 0 HG LEU A 13 6.077 5.561 -0.096 1.00 0.00 H new ATOM 0 HD11 LEU A 13 4.145 5.381 -1.639 1.00 0.00 H new ATOM 0 HD12 LEU A 13 5.488 4.287 -2.046 1.00 0.00 H new ATOM 0 HD13 LEU A 13 4.031 3.649 -1.247 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.738 6.113 0.593 1.00 0.00 H new ATOM 0 HD22 LEU A 13 3.591 4.478 1.281 1.00 0.00 H new ATOM 0 HD23 LEU A 13 4.776 5.623 1.953 1.00 0.00 H new ATOM 228 N LEU A 14 4.950 0.963 -0.649 1.00 0.00 N ATOM 229 CA LEU A 14 4.135 0.259 -1.631 1.00 0.00 C ATOM 230 C LEU A 14 3.064 -0.584 -0.938 1.00 0.00 C ATOM 231 O LEU A 14 1.934 -0.625 -1.412 1.00 0.00 O ATOM 232 CB LEU A 14 5.056 -0.578 -2.535 1.00 0.00 C ATOM 233 CG LEU A 14 4.329 -1.297 -3.695 1.00 0.00 C ATOM 234 CD1 LEU A 14 5.294 -1.422 -4.884 1.00 0.00 C ATOM 235 CD2 LEU A 14 3.855 -2.709 -3.320 1.00 0.00 C ATOM 0 H LEU A 14 5.951 0.788 -0.742 1.00 0.00 H new ATOM 0 HA LEU A 14 3.602 0.973 -2.259 1.00 0.00 H new ATOM 0 HB2 LEU A 14 5.825 0.072 -2.952 1.00 0.00 H new ATOM 0 HB3 LEU A 14 5.565 -1.323 -1.924 1.00 0.00 H new ATOM 0 HG LEU A 14 3.450 -0.701 -3.940 1.00 0.00 H new ATOM 0 HD11 LEU A 14 4.792 -1.928 -5.709 1.00 0.00 H new ATOM 0 HD12 LEU A 14 5.607 -0.428 -5.205 1.00 0.00 H new ATOM 0 HD13 LEU A 14 6.169 -1.999 -4.584 1.00 0.00 H new ATOM 0 HD21 LEU A 14 3.352 -3.163 -4.174 1.00 0.00 H new ATOM 0 HD22 LEU A 14 4.714 -3.318 -3.039 1.00 0.00 H new ATOM 0 HD23 LEU A 14 3.162 -2.649 -2.481 1.00 0.00 H new ATOM 247 N LEU A 15 3.411 -1.261 0.166 1.00 0.00 N ATOM 248 CA LEU A 15 2.424 -2.082 0.873 1.00 0.00 C ATOM 249 C LEU A 15 1.404 -1.201 1.585 1.00 0.00 C ATOM 250 O LEU A 15 0.219 -1.508 1.541 1.00 0.00 O ATOM 251 CB LEU A 15 3.058 -3.056 1.878 1.00 0.00 C ATOM 252 CG LEU A 15 3.903 -4.184 1.259 1.00 0.00 C ATOM 253 CD1 LEU A 15 4.326 -5.151 2.374 1.00 0.00 C ATOM 254 CD2 LEU A 15 3.178 -4.981 0.168 1.00 0.00 C ATOM 0 H LEU A 15 4.344 -1.257 0.579 1.00 0.00 H new ATOM 0 HA LEU A 15 1.927 -2.683 0.112 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.687 -2.487 2.562 1.00 0.00 H new ATOM 0 HB3 LEU A 15 2.264 -3.505 2.474 1.00 0.00 H new ATOM 0 HG LEU A 15 4.758 -3.706 0.781 1.00 0.00 H new ATOM 0 HD11 LEU A 15 4.926 -5.956 1.949 1.00 0.00 H new ATOM 0 HD12 LEU A 15 4.914 -4.614 3.118 1.00 0.00 H new ATOM 0 HD13 LEU A 15 3.439 -5.571 2.848 1.00 0.00 H new ATOM 0 HD21 LEU A 15 3.840 -5.756 -0.217 1.00 0.00 H new ATOM 0 HD22 LEU A 15 2.284 -5.443 0.588 1.00 0.00 H new ATOM 0 HD23 LEU A 15 2.893 -4.311 -0.643 1.00 0.00 H new ATOM 266 N LEU A 16 1.849 -0.126 2.243 1.00 0.00 N ATOM 267 CA LEU A 16 0.948 0.787 2.948 1.00 0.00 C ATOM 268 C LEU A 16 -0.042 1.410 1.963 1.00 0.00 C ATOM 269 O LEU A 16 -1.222 1.519 2.271 1.00 0.00 O ATOM 270 CB LEU A 16 1.743 1.883 3.679 1.00 0.00 C ATOM 271 CG LEU A 16 2.506 1.374 4.917 1.00 0.00 C ATOM 272 CD1 LEU A 16 3.539 2.420 5.355 1.00 0.00 C ATOM 273 CD2 LEU A 16 1.565 1.068 6.089 1.00 0.00 C ATOM 0 H LEU A 16 2.834 0.133 2.301 1.00 0.00 H new ATOM 0 HA LEU A 16 0.392 0.219 3.694 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.454 2.329 2.983 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.058 2.673 3.985 1.00 0.00 H new ATOM 0 HG LEU A 16 3.003 0.446 4.636 1.00 0.00 H new ATOM 0 HD11 LEU A 16 4.076 2.056 6.231 1.00 0.00 H new ATOM 0 HD12 LEU A 16 4.245 2.596 4.543 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.031 3.352 5.603 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.147 0.712 6.939 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.028 1.974 6.370 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.851 0.300 5.791 1.00 0.00 H new ATOM 285 N LEU A 17 0.428 1.805 0.779 1.00 0.00 N ATOM 286 CA LEU A 17 -0.378 2.401 -0.270 1.00 0.00 C ATOM 287 C LEU A 17 -1.397 1.391 -0.784 1.00 0.00 C ATOM 288 O LEU A 17 -2.561 1.742 -0.947 1.00 0.00 O ATOM 289 CB LEU A 17 0.553 2.945 -1.368 1.00 0.00 C ATOM 290 CG LEU A 17 -0.187 3.564 -2.574 1.00 0.00 C ATOM 291 CD1 LEU A 17 0.603 4.766 -3.107 1.00 0.00 C ATOM 292 CD2 LEU A 17 -0.345 2.554 -3.720 1.00 0.00 C ATOM 0 H LEU A 17 1.411 1.713 0.523 1.00 0.00 H new ATOM 0 HA LEU A 17 -0.954 3.243 0.114 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.209 3.699 -0.932 1.00 0.00 H new ATOM 0 HB3 LEU A 17 1.190 2.135 -1.723 1.00 0.00 H new ATOM 0 HG LEU A 17 -1.175 3.869 -2.227 1.00 0.00 H new ATOM 0 HD11 LEU A 17 0.077 5.199 -3.958 1.00 0.00 H new ATOM 0 HD12 LEU A 17 0.700 5.515 -2.321 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.594 4.439 -3.422 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.870 3.025 -4.551 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.639 2.225 -4.053 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.916 1.694 -3.371 1.00 0.00 H new ATOM 304 N LEU A 18 -0.976 0.147 -1.036 1.00 0.00 N ATOM 305 CA LEU A 18 -1.856 -0.905 -1.505 1.00 0.00 C ATOM 306 C LEU A 18 -2.947 -1.124 -0.453 1.00 0.00 C ATOM 307 O LEU A 18 -4.121 -1.211 -0.799 1.00 0.00 O ATOM 308 CB LEU A 18 -1.012 -2.163 -1.774 1.00 0.00 C ATOM 309 CG LEU A 18 -1.848 -3.424 -2.028 1.00 0.00 C ATOM 310 CD1 LEU A 18 -2.746 -3.301 -3.265 1.00 0.00 C ATOM 311 CD2 LEU A 18 -0.913 -4.627 -2.195 1.00 0.00 C ATOM 0 H LEU A 18 -0.008 -0.150 -0.917 1.00 0.00 H new ATOM 0 HA LEU A 18 -2.352 -0.642 -2.440 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.372 -1.982 -2.637 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.356 -2.339 -0.922 1.00 0.00 H new ATOM 0 HG LEU A 18 -2.502 -3.559 -1.166 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -3.314 -4.222 -3.395 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -3.434 -2.466 -3.133 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.129 -3.127 -4.147 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -1.504 -5.525 -2.376 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -0.246 -4.455 -3.040 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -0.323 -4.758 -1.288 1.00 0.00 H new ATOM 323 N LEU A 19 -2.561 -1.191 0.826 1.00 0.00 N ATOM 324 CA LEU A 19 -3.487 -1.376 1.934 1.00 0.00 C ATOM 325 C LEU A 19 -4.466 -0.205 2.013 1.00 0.00 C ATOM 326 O LEU A 19 -5.642 -0.437 2.275 1.00 0.00 O ATOM 327 CB LEU A 19 -2.725 -1.582 3.239 1.00 0.00 C ATOM 328 CG LEU A 19 -3.613 -1.721 4.493 1.00 0.00 C ATOM 329 CD1 LEU A 19 -4.533 -2.947 4.425 1.00 0.00 C ATOM 330 CD2 LEU A 19 -2.712 -1.837 5.729 1.00 0.00 C ATOM 0 H LEU A 19 -1.586 -1.117 1.117 1.00 0.00 H new ATOM 0 HA LEU A 19 -4.075 -2.277 1.760 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -2.109 -2.477 3.146 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -2.046 -0.741 3.383 1.00 0.00 H new ATOM 0 HG LEU A 19 -4.248 -0.837 4.551 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -5.137 -2.999 5.331 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -5.187 -2.863 3.557 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -3.929 -3.850 4.339 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -3.330 -1.936 6.622 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -2.072 -2.714 5.632 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -2.093 -0.944 5.813 1.00 0.00 H new ATOM 342 N LEU A 20 -4.012 1.033 1.785 1.00 0.00 N ATOM 343 CA LEU A 20 -4.880 2.206 1.825 1.00 0.00 C ATOM 344 C LEU A 20 -5.943 2.080 0.738 1.00 0.00 C ATOM 345 O LEU A 20 -7.120 2.284 1.018 1.00 0.00 O ATOM 346 CB LEU A 20 -4.043 3.491 1.692 1.00 0.00 C ATOM 347 CG LEU A 20 -4.875 4.789 1.813 1.00 0.00 C ATOM 348 CD1 LEU A 20 -4.000 5.903 2.403 1.00 0.00 C ATOM 349 CD2 LEU A 20 -5.420 5.288 0.465 1.00 0.00 C ATOM 0 H LEU A 20 -3.038 1.245 1.569 1.00 0.00 H new ATOM 0 HA LEU A 20 -5.393 2.266 2.785 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -3.270 3.492 2.461 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -3.534 3.485 0.728 1.00 0.00 H new ATOM 0 HG LEU A 20 -5.723 4.551 2.455 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -4.585 6.819 2.489 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -3.647 5.604 3.390 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -3.145 6.079 1.750 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -5.994 6.201 0.620 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -4.589 5.492 -0.210 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -6.064 4.525 0.028 1.00 0.00 H new ATOM 361 N ILE A 21 -5.541 1.745 -0.491 1.00 0.00 N ATOM 362 CA ILE A 21 -6.462 1.584 -1.615 1.00 0.00 C ATOM 363 C ILE A 21 -7.459 0.466 -1.282 1.00 0.00 C ATOM 364 O ILE A 21 -8.659 0.641 -1.493 1.00 0.00 O ATOM 365 CB ILE A 21 -5.665 1.353 -2.922 1.00 0.00 C ATOM 366 CG1 ILE A 21 -4.902 2.649 -3.292 1.00 0.00 C ATOM 367 CG2 ILE A 21 -6.583 0.932 -4.087 1.00 0.00 C ATOM 368 CD1 ILE A 21 -3.901 2.478 -4.440 1.00 0.00 C ATOM 0 H ILE A 21 -4.564 1.578 -0.733 1.00 0.00 H new ATOM 0 HA ILE A 21 -7.046 2.489 -1.782 1.00 0.00 H new ATOM 0 HB ILE A 21 -4.960 0.539 -2.750 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -5.624 3.418 -3.565 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -4.371 3.009 -2.411 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -5.984 0.780 -4.985 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -7.094 0.004 -3.830 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -7.320 1.714 -4.270 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -3.408 3.430 -4.638 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -3.154 1.734 -4.164 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -4.427 2.149 -5.336 1.00 0.00 H new ATOM 380 N LEU A 22 -6.981 -0.664 -0.748 1.00 0.00 N ATOM 381 CA LEU A 22 -7.816 -1.801 -0.373 1.00 0.00 C ATOM 382 C LEU A 22 -8.867 -1.351 0.638 1.00 0.00 C ATOM 383 O LEU A 22 -10.051 -1.609 0.445 1.00 0.00 O ATOM 384 CB LEU A 22 -6.924 -2.931 0.173 1.00 0.00 C ATOM 385 CG LEU A 22 -7.657 -4.267 0.425 1.00 0.00 C ATOM 386 CD1 LEU A 22 -6.635 -5.411 0.370 1.00 0.00 C ATOM 387 CD2 LEU A 22 -8.360 -4.336 1.790 1.00 0.00 C ATOM 0 H LEU A 22 -5.989 -0.812 -0.563 1.00 0.00 H new ATOM 0 HA LEU A 22 -8.345 -2.190 -1.243 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -6.111 -3.106 -0.531 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -6.471 -2.599 1.107 1.00 0.00 H new ATOM 0 HG LEU A 22 -8.422 -4.351 -0.347 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -7.141 -6.360 0.547 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -6.162 -5.429 -0.612 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -5.875 -5.257 1.136 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -8.853 -5.302 1.897 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -7.624 -4.214 2.585 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -9.102 -3.541 1.858 1.00 0.00 H new ATOM 399 N LEU A 23 -8.436 -0.673 1.703 1.00 0.00 N ATOM 400 CA LEU A 23 -9.292 -0.162 2.763 1.00 0.00 C ATOM 401 C LEU A 23 -10.347 0.786 2.199 1.00 0.00 C ATOM 402 O LEU A 23 -11.502 0.722 2.611 1.00 0.00 O ATOM 403 CB LEU A 23 -8.410 0.500 3.836 1.00 0.00 C ATOM 404 CG LEU A 23 -9.200 0.986 5.067 1.00 0.00 C ATOM 405 CD1 LEU A 23 -8.329 0.862 6.325 1.00 0.00 C ATOM 406 CD2 LEU A 23 -9.653 2.450 4.952 1.00 0.00 C ATOM 0 H LEU A 23 -7.450 -0.460 1.852 1.00 0.00 H new ATOM 0 HA LEU A 23 -9.841 -0.979 3.231 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -7.650 -0.211 4.160 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -7.886 1.347 3.393 1.00 0.00 H new ATOM 0 HG LEU A 23 -10.088 0.357 5.128 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -8.892 1.207 7.193 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -8.043 -0.180 6.468 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -7.433 1.471 6.208 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -10.204 2.732 5.849 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -8.780 3.094 4.845 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -10.297 2.564 4.080 1.00 0.00 H new ATOM 418 N LEU A 24 -9.964 1.660 1.267 1.00 0.00 N ATOM 419 CA LEU A 24 -10.876 2.607 0.644 1.00 0.00 C ATOM 420 C LEU A 24 -11.947 1.851 -0.139 1.00 0.00 C ATOM 421 O LEU A 24 -13.129 2.160 -0.002 1.00 0.00 O ATOM 422 CB LEU A 24 -10.102 3.585 -0.264 1.00 0.00 C ATOM 423 CG LEU A 24 -9.971 5.018 0.287 1.00 0.00 C ATOM 424 CD1 LEU A 24 -11.326 5.732 0.368 1.00 0.00 C ATOM 425 CD2 LEU A 24 -9.266 5.068 1.649 1.00 0.00 C ATOM 0 H LEU A 24 -9.006 1.727 0.924 1.00 0.00 H new ATOM 0 HA LEU A 24 -11.367 3.196 1.418 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -9.103 3.185 -0.436 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -10.599 3.628 -1.233 1.00 0.00 H new ATOM 0 HG LEU A 24 -9.345 5.549 -0.430 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -11.184 6.738 0.762 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -11.766 5.791 -0.627 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -11.992 5.175 1.027 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -9.202 6.102 1.988 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -9.832 4.483 2.374 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -8.262 4.655 1.554 1.00 0.00 H new ATOM 437 N ILE A 25 -11.554 0.861 -0.947 1.00 0.00 N ATOM 438 CA ILE A 25 -12.498 0.071 -1.736 1.00 0.00 C ATOM 439 C ILE A 25 -13.391 -0.749 -0.809 1.00 0.00 C ATOM 440 O ILE A 25 -14.570 -0.933 -1.107 1.00 0.00 O ATOM 441 CB ILE A 25 -11.750 -0.765 -2.804 1.00 0.00 C ATOM 442 CG1 ILE A 25 -11.067 0.172 -3.831 1.00 0.00 C ATOM 443 CG2 ILE A 25 -12.687 -1.744 -3.539 1.00 0.00 C ATOM 444 CD1 ILE A 25 -10.032 -0.534 -4.716 1.00 0.00 C ATOM 0 H ILE A 25 -10.579 0.588 -1.070 1.00 0.00 H new ATOM 0 HA ILE A 25 -13.163 0.728 -2.296 1.00 0.00 H new ATOM 0 HB ILE A 25 -10.997 -1.356 -2.282 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -11.831 0.619 -4.467 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -10.580 0.988 -3.297 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -12.117 -2.308 -4.278 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -13.130 -2.433 -2.820 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -13.477 -1.185 -4.040 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -9.596 0.185 -5.410 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -9.246 -0.957 -4.090 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -10.517 -1.332 -5.278 1.00 0.00 H new