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= -0.198 X(o=-0.2,f=-0.0098) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 164:sc= 0.0108 (180deg=-0.461) USER MOD ----------------------------------------------------------------- ATOM 56 N PRO A 5 18.636 1.411 2.037 1.00 0.00 N ATOM 57 CA PRO A 5 17.560 1.822 2.938 1.00 0.00 C ATOM 58 C PRO A 5 16.346 2.331 2.153 1.00 0.00 C ATOM 59 O PRO A 5 15.201 2.102 2.547 1.00 0.00 O ATOM 60 CB PRO A 5 18.171 2.872 3.874 1.00 0.00 C ATOM 61 CG PRO A 5 19.418 3.360 3.133 1.00 0.00 C ATOM 62 CD PRO A 5 19.861 2.135 2.335 1.00 0.00 C ATOM 0 HA PRO A 5 17.173 0.989 3.525 1.00 0.00 H new ATOM 0 HB2 PRO A 5 17.475 3.689 4.063 1.00 0.00 H new ATOM 0 HB3 PRO A 5 18.427 2.441 4.842 1.00 0.00 H new ATOM 0 HG2 PRO A 5 19.193 4.204 2.481 1.00 0.00 H new ATOM 0 HG3 PRO A 5 20.193 3.690 3.825 1.00 0.00 H new ATOM 0 HD2 PRO A 5 20.378 2.426 1.421 1.00 0.00 H new ATOM 0 HD3 PRO A 5 20.552 1.519 2.910 1.00 0.00 H new ATOM 70 N VAL A 6 16.584 2.984 1.011 1.00 0.00 N ATOM 71 CA VAL A 6 15.533 3.503 0.148 1.00 0.00 C ATOM 72 C VAL A 6 14.670 2.360 -0.411 1.00 0.00 C ATOM 73 O VAL A 6 13.495 2.587 -0.699 1.00 0.00 O ATOM 74 CB VAL A 6 16.134 4.394 -0.962 1.00 0.00 C ATOM 75 CG1 VAL A 6 16.657 5.706 -0.356 1.00 0.00 C ATOM 76 CG2 VAL A 6 17.275 3.730 -1.751 1.00 0.00 C ATOM 0 H VAL A 6 17.525 3.166 0.661 1.00 0.00 H new ATOM 0 HA VAL A 6 14.869 4.135 0.738 1.00 0.00 H new ATOM 0 HB VAL A 6 15.321 4.575 -1.665 1.00 0.00 H new ATOM 0 HG11 VAL A 6 17.079 6.328 -1.145 1.00 0.00 H new ATOM 0 HG12 VAL A 6 15.836 6.237 0.125 1.00 0.00 H new ATOM 0 HG13 VAL A 6 17.428 5.484 0.382 1.00 0.00 H new ATOM 0 HG21 VAL A 6 17.642 4.420 -2.511 1.00 0.00 H new ATOM 0 HG22 VAL A 6 18.087 3.474 -1.070 1.00 0.00 H new ATOM 0 HG23 VAL A 6 16.906 2.824 -2.232 1.00 0.00 H new ATOM 86 N HIS A 7 15.217 1.144 -0.564 1.00 0.00 N ATOM 87 CA HIS A 7 14.483 -0.013 -1.069 1.00 0.00 C ATOM 88 C HIS A 7 13.474 -0.429 -0.013 1.00 0.00 C ATOM 89 O HIS A 7 12.284 -0.553 -0.294 1.00 0.00 O ATOM 90 CB HIS A 7 15.412 -1.168 -1.423 1.00 0.00 C ATOM 91 CG HIS A 7 16.323 -0.812 -2.559 1.00 0.00 C ATOM 92 ND1 HIS A 7 17.343 -1.598 -3.020 1.00 0.00 N ATOM 93 CD2 HIS A 7 16.255 0.305 -3.356 1.00 0.00 C ATOM 94 CE1 HIS A 7 17.858 -0.968 -4.083 1.00 0.00 C ATOM 95 NE2 HIS A 7 17.258 0.208 -4.306 1.00 0.00 N ATOM 0 H HIS A 7 16.190 0.941 -0.337 1.00 0.00 H new ATOM 0 HA HIS A 7 13.972 0.260 -1.992 1.00 0.00 H new ATOM 0 HB2 HIS A 7 16.006 -1.439 -0.550 1.00 0.00 H new ATOM 0 HB3 HIS A 7 14.820 -2.043 -1.690 1.00 0.00 H new ATOM 0 HD2 HIS A 7 15.546 1.114 -3.259 1.00 0.00 H new ATOM 0 HE1 HIS A 7 18.661 -1.361 -4.688 1.00 0.00 H new ATOM 0 HE2 HIS A 7 17.491 0.891 -5.027 1.00 0.00 H new ATOM 103 N LEU A 8 13.956 -0.599 1.222 1.00 0.00 N ATOM 104 CA LEU A 8 13.127 -0.978 2.361 1.00 0.00 C ATOM 105 C LEU A 8 12.010 0.057 2.509 1.00 0.00 C ATOM 106 O LEU A 8 10.854 -0.304 2.730 1.00 0.00 O ATOM 107 CB LEU A 8 13.974 -1.078 3.644 1.00 0.00 C ATOM 108 CG LEU A 8 15.154 -2.071 3.574 1.00 0.00 C ATOM 109 CD1 LEU A 8 15.945 -2.023 4.884 1.00 0.00 C ATOM 110 CD2 LEU A 8 14.693 -3.511 3.312 1.00 0.00 C ATOM 0 H LEU A 8 14.941 -0.475 1.457 1.00 0.00 H new ATOM 0 HA LEU A 8 12.689 -1.962 2.193 1.00 0.00 H new ATOM 0 HB2 LEU A 8 14.366 -0.089 3.880 1.00 0.00 H new ATOM 0 HB3 LEU A 8 13.323 -1.369 4.469 1.00 0.00 H new ATOM 0 HG LEU A 8 15.783 -1.768 2.737 1.00 0.00 H new ATOM 0 HD11 LEU A 8 16.777 -2.725 4.832 1.00 0.00 H new ATOM 0 HD12 LEU A 8 16.329 -1.015 5.040 1.00 0.00 H new ATOM 0 HD13 LEU A 8 15.292 -2.295 5.713 1.00 0.00 H new ATOM 0 HD21 LEU A 8 15.561 -4.169 3.272 1.00 0.00 H new ATOM 0 HD22 LEU A 8 14.030 -3.833 4.115 1.00 0.00 H new ATOM 0 HD23 LEU A 8 14.160 -3.555 2.362 1.00 0.00 H new ATOM 122 N LYS A 9 12.342 1.347 2.350 1.00 0.00 N ATOM 123 CA LYS A 9 11.368 2.431 2.445 1.00 0.00 C ATOM 124 C LYS A 9 10.330 2.264 1.336 1.00 0.00 C ATOM 125 O LYS A 9 9.141 2.330 1.626 1.00 0.00 O ATOM 126 CB LYS A 9 12.059 3.812 2.392 1.00 0.00 C ATOM 127 CG LYS A 9 11.704 4.738 3.571 1.00 0.00 C ATOM 128 CD LYS A 9 12.286 4.259 4.915 1.00 0.00 C ATOM 129 CE LYS A 9 12.283 5.353 6.001 1.00 0.00 C ATOM 130 NZ LYS A 9 10.927 5.777 6.431 1.00 0.00 N ATOM 0 H LYS A 9 13.292 1.662 2.153 1.00 0.00 H new ATOM 0 HA LYS A 9 10.860 2.382 3.408 1.00 0.00 H new ATOM 0 HB2 LYS A 9 13.139 3.666 2.371 1.00 0.00 H new ATOM 0 HB3 LYS A 9 11.787 4.307 1.460 1.00 0.00 H new ATOM 0 HG2 LYS A 9 12.072 5.742 3.360 1.00 0.00 H new ATOM 0 HG3 LYS A 9 10.620 4.808 3.656 1.00 0.00 H new ATOM 0 HD2 LYS A 9 11.711 3.403 5.269 1.00 0.00 H new ATOM 0 HD3 LYS A 9 13.308 3.914 4.759 1.00 0.00 H new ATOM 0 HE2 LYS A 9 12.831 4.988 6.870 1.00 0.00 H new ATOM 0 HE3 LYS A 9 12.822 6.223 5.626 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 11.009 6.513 7.161 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 10.406 6.156 5.614 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 10.415 4.960 6.819 1.00 0.00 H new ATOM 144 N ARG A 10 10.745 2.029 0.085 1.00 0.00 N ATOM 145 CA ARG A 10 9.829 1.848 -1.042 1.00 0.00 C ATOM 146 C ARG A 10 8.873 0.678 -0.811 1.00 0.00 C ATOM 147 O ARG A 10 7.700 0.798 -1.147 1.00 0.00 O ATOM 148 CB ARG A 10 10.609 1.601 -2.358 1.00 0.00 C ATOM 149 CG ARG A 10 10.463 2.715 -3.407 1.00 0.00 C ATOM 150 CD ARG A 10 11.345 3.939 -3.120 1.00 0.00 C ATOM 151 NE ARG A 10 11.203 4.972 -4.169 1.00 0.00 N ATOM 152 CZ ARG A 10 11.813 5.008 -5.366 1.00 0.00 C ATOM 153 NH1 ARG A 10 12.662 4.046 -5.730 1.00 0.00 N ATOM 154 NH2 ARG A 10 11.568 6.015 -6.201 1.00 0.00 N ATOM 0 H ARG A 10 11.730 1.959 -0.172 1.00 0.00 H new ATOM 0 HA ARG A 10 9.250 2.768 -1.125 1.00 0.00 H new ATOM 0 HB2 ARG A 10 11.666 1.479 -2.121 1.00 0.00 H new ATOM 0 HB3 ARG A 10 10.270 0.662 -2.795 1.00 0.00 H new ATOM 0 HG2 ARG A 10 10.717 2.315 -4.389 1.00 0.00 H new ATOM 0 HG3 ARG A 10 9.420 3.029 -3.450 1.00 0.00 H new ATOM 0 HD2 ARG A 10 11.076 4.363 -2.153 1.00 0.00 H new ATOM 0 HD3 ARG A 10 12.388 3.629 -3.053 1.00 0.00 H new ATOM 0 HE ARG A 10 10.570 5.745 -3.960 1.00 0.00 H new ATOM 0 HH11 ARG A 10 12.855 3.270 -5.097 1.00 0.00 H new ATOM 0 HH12 ARG A 10 13.118 4.086 -6.642 1.00 0.00 H new ATOM 0 HH21 ARG A 10 10.920 6.755 -5.931 1.00 0.00 H new ATOM 0 HH22 ARG A 10 12.028 6.047 -7.111 1.00 0.00 H new ATOM 168 N LEU A 11 9.346 -0.442 -0.258 1.00 0.00 N ATOM 169 CA LEU A 11 8.527 -1.631 -0.021 1.00 0.00 C ATOM 170 C LEU A 11 7.520 -1.370 1.082 1.00 0.00 C ATOM 171 O LEU A 11 6.508 -2.059 1.195 1.00 0.00 O ATOM 172 CB LEU A 11 9.416 -2.848 0.318 1.00 0.00 C ATOM 173 CG LEU A 11 9.736 -3.775 -0.874 1.00 0.00 C ATOM 174 CD1 LEU A 11 8.485 -4.506 -1.379 1.00 0.00 C ATOM 175 CD2 LEU A 11 10.421 -3.042 -2.033 1.00 0.00 C ATOM 0 H LEU A 11 10.316 -0.549 0.040 1.00 0.00 H new ATOM 0 HA LEU A 11 7.979 -1.860 -0.935 1.00 0.00 H new ATOM 0 HB2 LEU A 11 10.354 -2.487 0.740 1.00 0.00 H new ATOM 0 HB3 LEU A 11 8.922 -3.435 1.093 1.00 0.00 H new ATOM 0 HG LEU A 11 10.441 -4.513 -0.491 1.00 0.00 H new ATOM 0 HD11 LEU A 11 8.753 -5.148 -2.218 1.00 0.00 H new ATOM 0 HD12 LEU A 11 8.069 -5.114 -0.575 1.00 0.00 H new ATOM 0 HD13 LEU A 11 7.743 -3.776 -1.703 1.00 0.00 H new ATOM 0 HD21 LEU A 11 10.621 -3.746 -2.841 1.00 0.00 H new ATOM 0 HD22 LEU A 11 9.770 -2.247 -2.397 1.00 0.00 H new ATOM 0 HD23 LEU A 11 11.360 -2.611 -1.687 1.00 0.00 H new ATOM 187 N LYS A 12 7.828 -0.440 1.978 1.00 0.00 N ATOM 188 CA LYS A 12 6.927 -0.076 3.060 1.00 0.00 C ATOM 189 C LYS A 12 5.923 0.965 2.573 1.00 0.00 C ATOM 190 O LYS A 12 4.750 0.837 2.897 1.00 0.00 O ATOM 191 CB LYS A 12 7.728 0.304 4.306 1.00 0.00 C ATOM 192 CG LYS A 12 7.813 -0.883 5.291 1.00 0.00 C ATOM 193 CD LYS A 12 8.552 -2.132 4.754 1.00 0.00 C ATOM 194 CE LYS A 12 7.717 -3.429 4.687 1.00 0.00 C ATOM 195 NZ LYS A 12 6.571 -3.384 3.743 1.00 0.00 N ATOM 0 H LYS A 12 8.706 0.080 1.974 1.00 0.00 H new ATOM 0 HA LYS A 12 6.320 -0.927 3.370 1.00 0.00 H new ATOM 0 HB2 LYS A 12 8.732 0.614 4.017 1.00 0.00 H new ATOM 0 HB3 LYS A 12 7.260 1.157 4.798 1.00 0.00 H new ATOM 0 HG2 LYS A 12 8.314 -0.546 6.199 1.00 0.00 H new ATOM 0 HG3 LYS A 12 6.801 -1.173 5.574 1.00 0.00 H new ATOM 0 HD2 LYS A 12 8.923 -1.909 3.754 1.00 0.00 H new ATOM 0 HD3 LYS A 12 9.423 -2.315 5.384 1.00 0.00 H new ATOM 0 HE2 LYS A 12 8.372 -4.252 4.402 1.00 0.00 H new ATOM 0 HE3 LYS A 12 7.339 -3.653 5.685 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 6.237 -4.351 3.556 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 5.799 -2.826 4.160 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 6.873 -2.944 2.851 1.00 0.00 H new ATOM 209 N LEU A 13 6.355 1.941 1.775 1.00 0.00 N ATOM 210 CA LEU A 13 5.496 2.986 1.229 1.00 0.00 C ATOM 211 C LEU A 13 4.464 2.353 0.301 1.00 0.00 C ATOM 212 O LEU A 13 3.281 2.646 0.428 1.00 0.00 O ATOM 213 CB LEU A 13 6.345 4.035 0.491 1.00 0.00 C ATOM 214 CG LEU A 13 5.511 5.144 -0.187 1.00 0.00 C ATOM 215 CD1 LEU A 13 4.676 5.946 0.819 1.00 0.00 C ATOM 216 CD2 LEU A 13 6.459 6.092 -0.929 1.00 0.00 C ATOM 0 H LEU A 13 7.329 2.027 1.486 1.00 0.00 H new ATOM 0 HA LEU A 13 4.970 3.495 2.037 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.036 4.494 1.199 1.00 0.00 H new ATOM 0 HB3 LEU A 13 6.949 3.534 -0.265 1.00 0.00 H new ATOM 0 HG LEU A 13 4.817 4.665 -0.877 1.00 0.00 H new ATOM 0 HD11 LEU A 13 4.109 6.713 0.291 1.00 0.00 H new ATOM 0 HD12 LEU A 13 3.988 5.277 1.336 1.00 0.00 H new ATOM 0 HD13 LEU A 13 5.337 6.419 1.545 1.00 0.00 H new ATOM 0 HD21 LEU A 13 5.881 6.880 -1.412 1.00 0.00 H new ATOM 0 HD22 LEU A 13 7.157 6.537 -0.220 1.00 0.00 H new ATOM 0 HD23 LEU A 13 7.014 5.535 -1.683 1.00 0.00 H new ATOM 228 N LEU A 14 4.906 1.474 -0.606 1.00 0.00 N ATOM 229 CA LEU A 14 4.022 0.789 -1.542 1.00 0.00 C ATOM 230 C LEU A 14 2.973 -0.003 -0.771 1.00 0.00 C ATOM 231 O LEU A 14 1.805 0.035 -1.137 1.00 0.00 O ATOM 232 CB LEU A 14 4.851 -0.103 -2.485 1.00 0.00 C ATOM 233 CG LEU A 14 4.010 -0.837 -3.557 1.00 0.00 C ATOM 234 CD1 LEU A 14 4.859 -1.034 -4.820 1.00 0.00 C ATOM 235 CD2 LEU A 14 3.526 -2.221 -3.099 1.00 0.00 C ATOM 0 H LEU A 14 5.889 1.221 -0.708 1.00 0.00 H new ATOM 0 HA LEU A 14 3.495 1.516 -2.161 1.00 0.00 H new ATOM 0 HB2 LEU A 14 5.601 0.511 -2.984 1.00 0.00 H new ATOM 0 HB3 LEU A 14 5.388 -0.842 -1.891 1.00 0.00 H new ATOM 0 HG LEU A 14 3.135 -0.215 -3.745 1.00 0.00 H new ATOM 0 HD11 LEU A 14 4.270 -1.551 -5.578 1.00 0.00 H new ATOM 0 HD12 LEU A 14 5.171 -0.063 -5.204 1.00 0.00 H new ATOM 0 HD13 LEU A 14 5.740 -1.629 -4.577 1.00 0.00 H new ATOM 0 HD21 LEU A 14 2.942 -2.684 -3.895 1.00 0.00 H new ATOM 0 HD22 LEU A 14 4.386 -2.849 -2.867 1.00 0.00 H new ATOM 0 HD23 LEU A 14 2.905 -2.113 -2.209 1.00 0.00 H new ATOM 247 N LEU A 15 3.379 -0.713 0.290 1.00 0.00 N ATOM 248 CA LEU A 15 2.455 -1.498 1.093 1.00 0.00 C ATOM 249 C LEU A 15 1.430 -0.586 1.768 1.00 0.00 C ATOM 250 O LEU A 15 0.255 -0.928 1.794 1.00 0.00 O ATOM 251 CB LEU A 15 3.237 -2.341 2.113 1.00 0.00 C ATOM 252 CG LEU A 15 2.324 -3.132 3.068 1.00 0.00 C ATOM 253 CD1 LEU A 15 1.445 -4.153 2.337 1.00 0.00 C ATOM 254 CD2 LEU A 15 3.190 -3.863 4.103 1.00 0.00 C ATOM 0 H LEU A 15 4.348 -0.754 0.607 1.00 0.00 H new ATOM 0 HA LEU A 15 1.903 -2.183 0.449 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.885 -3.037 1.580 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.884 -1.686 2.697 1.00 0.00 H new ATOM 0 HG LEU A 15 1.659 -2.415 3.550 1.00 0.00 H new ATOM 0 HD11 LEU A 15 0.823 -4.681 3.060 1.00 0.00 H new ATOM 0 HD12 LEU A 15 0.808 -3.637 1.619 1.00 0.00 H new ATOM 0 HD13 LEU A 15 2.078 -4.869 1.812 1.00 0.00 H new ATOM 0 HD21 LEU A 15 2.549 -4.425 4.782 1.00 0.00 H new ATOM 0 HD22 LEU A 15 3.867 -4.548 3.592 1.00 0.00 H new ATOM 0 HD23 LEU A 15 3.770 -3.136 4.671 1.00 0.00 H new ATOM 266 N LEU A 16 1.867 0.550 2.323 1.00 0.00 N ATOM 267 CA LEU A 16 0.980 1.501 2.987 1.00 0.00 C ATOM 268 C LEU A 16 -0.058 2.016 1.995 1.00 0.00 C ATOM 269 O LEU A 16 -1.243 2.015 2.310 1.00 0.00 O ATOM 270 CB LEU A 16 1.807 2.633 3.624 1.00 0.00 C ATOM 271 CG LEU A 16 0.964 3.643 4.437 1.00 0.00 C ATOM 272 CD1 LEU A 16 1.835 4.244 5.549 1.00 0.00 C ATOM 273 CD2 LEU A 16 0.424 4.806 3.590 1.00 0.00 C ATOM 0 H LEU A 16 2.847 0.833 2.322 1.00 0.00 H new ATOM 0 HA LEU A 16 0.438 1.009 3.795 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.561 2.195 4.278 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.339 3.168 2.837 1.00 0.00 H new ATOM 0 HG LEU A 16 0.112 3.089 4.831 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.247 4.957 6.126 1.00 0.00 H new ATOM 0 HD12 LEU A 16 2.187 3.448 6.206 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.690 4.754 5.106 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -0.158 5.477 4.222 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.258 5.354 3.151 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -0.211 4.414 2.796 1.00 0.00 H new ATOM 285 N LEU A 17 0.370 2.443 0.804 1.00 0.00 N ATOM 286 CA LEU A 17 -0.533 2.949 -0.216 1.00 0.00 C ATOM 287 C LEU A 17 -1.504 1.863 -0.668 1.00 0.00 C ATOM 288 O LEU A 17 -2.693 2.136 -0.792 1.00 0.00 O ATOM 289 CB LEU A 17 0.263 3.530 -1.396 1.00 0.00 C ATOM 290 CG LEU A 17 -0.626 4.073 -2.537 1.00 0.00 C ATOM 291 CD1 LEU A 17 -1.545 5.212 -2.076 1.00 0.00 C ATOM 292 CD2 LEU A 17 0.274 4.582 -3.669 1.00 0.00 C ATOM 0 H LEU A 17 1.352 2.445 0.527 1.00 0.00 H new ATOM 0 HA LEU A 17 -1.127 3.756 0.212 1.00 0.00 H new ATOM 0 HB2 LEU A 17 0.902 4.334 -1.031 1.00 0.00 H new ATOM 0 HB3 LEU A 17 0.920 2.757 -1.795 1.00 0.00 H new ATOM 0 HG LEU A 17 -1.263 3.256 -2.877 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -2.147 5.556 -2.917 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -2.201 4.852 -1.283 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -0.941 6.038 -1.700 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.344 4.968 -4.480 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.917 5.378 -3.293 1.00 0.00 H new ATOM 0 HD23 LEU A 17 0.890 3.763 -4.040 1.00 0.00 H new ATOM 304 N LEU A 18 -1.014 0.644 -0.915 1.00 0.00 N ATOM 305 CA LEU A 18 -1.832 -0.476 -1.333 1.00 0.00 C ATOM 306 C LEU A 18 -2.904 -0.713 -0.269 1.00 0.00 C ATOM 307 O LEU A 18 -4.072 -0.859 -0.611 1.00 0.00 O ATOM 308 CB LEU A 18 -0.917 -1.693 -1.553 1.00 0.00 C ATOM 309 CG LEU A 18 -1.677 -3.014 -1.735 1.00 0.00 C ATOM 310 CD1 LEU A 18 -2.591 -3.008 -2.966 1.00 0.00 C ATOM 311 CD2 LEU A 18 -0.671 -4.165 -1.851 1.00 0.00 C ATOM 0 H LEU A 18 -0.024 0.415 -0.826 1.00 0.00 H new ATOM 0 HA LEU A 18 -2.345 -0.282 -2.275 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.298 -1.516 -2.433 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.242 -1.787 -0.702 1.00 0.00 H new ATOM 0 HG LEU A 18 -2.315 -3.145 -0.861 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -3.103 -3.967 -3.044 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -3.328 -2.211 -2.868 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -1.993 -2.842 -3.862 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -1.207 -5.105 -1.980 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -0.022 -3.996 -2.710 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -0.067 -4.213 -0.945 1.00 0.00 H new ATOM 323 N LEU A 19 -2.511 -0.734 1.008 1.00 0.00 N ATOM 324 CA LEU A 19 -3.420 -0.933 2.126 1.00 0.00 C ATOM 325 C LEU A 19 -4.451 0.192 2.184 1.00 0.00 C ATOM 326 O LEU A 19 -5.616 -0.094 2.432 1.00 0.00 O ATOM 327 CB LEU A 19 -2.638 -1.097 3.424 1.00 0.00 C ATOM 328 CG LEU A 19 -3.510 -1.354 4.675 1.00 0.00 C ATOM 329 CD1 LEU A 19 -2.732 -2.231 5.666 1.00 0.00 C ATOM 330 CD2 LEU A 19 -3.910 -0.063 5.406 1.00 0.00 C ATOM 0 H LEU A 19 -1.539 -0.611 1.291 1.00 0.00 H new ATOM 0 HA LEU A 19 -3.979 -1.857 1.980 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -1.939 -1.925 3.309 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -2.044 -0.199 3.590 1.00 0.00 H new ATOM 0 HG LEU A 19 -4.419 -1.842 4.325 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -3.345 -2.414 6.549 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -2.484 -3.181 5.194 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -1.814 -1.721 5.960 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -4.521 -0.311 6.274 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -3.013 0.464 5.732 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -4.481 0.575 4.731 1.00 0.00 H new ATOM 342 N LEU A 20 -4.052 1.448 1.956 1.00 0.00 N ATOM 343 CA LEU A 20 -4.960 2.592 1.984 1.00 0.00 C ATOM 344 C LEU A 20 -6.027 2.438 0.899 1.00 0.00 C ATOM 345 O LEU A 20 -7.216 2.568 1.185 1.00 0.00 O ATOM 346 CB LEU A 20 -4.136 3.890 1.859 1.00 0.00 C ATOM 347 CG LEU A 20 -4.902 5.230 1.916 1.00 0.00 C ATOM 348 CD1 LEU A 20 -5.550 5.618 0.582 1.00 0.00 C ATOM 349 CD2 LEU A 20 -5.927 5.291 3.054 1.00 0.00 C ATOM 0 H LEU A 20 -3.085 1.697 1.746 1.00 0.00 H new ATOM 0 HA LEU A 20 -5.496 2.642 2.932 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -3.392 3.894 2.656 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -3.592 3.853 0.915 1.00 0.00 H new ATOM 0 HG LEU A 20 -4.133 5.972 2.129 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -6.071 6.569 0.694 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -4.779 5.714 -0.183 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -6.261 4.847 0.285 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -6.430 6.258 3.039 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -6.662 4.497 2.924 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -5.418 5.162 4.009 1.00 0.00 H new ATOM 361 N ILE A 21 -5.619 2.160 -0.342 1.00 0.00 N ATOM 362 CA ILE A 21 -6.550 1.983 -1.453 1.00 0.00 C ATOM 363 C ILE A 21 -7.453 0.775 -1.166 1.00 0.00 C ATOM 364 O ILE A 21 -8.664 0.861 -1.366 1.00 0.00 O ATOM 365 CB ILE A 21 -5.772 1.873 -2.788 1.00 0.00 C ATOM 366 CG1 ILE A 21 -4.973 3.159 -3.118 1.00 0.00 C ATOM 367 CG2 ILE A 21 -6.691 1.514 -3.970 1.00 0.00 C ATOM 368 CD1 ILE A 21 -5.801 4.435 -3.325 1.00 0.00 C ATOM 0 H ILE A 21 -4.638 2.052 -0.601 1.00 0.00 H new ATOM 0 HA ILE A 21 -7.201 2.852 -1.554 1.00 0.00 H new ATOM 0 HB ILE A 21 -5.061 1.059 -2.643 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -4.263 3.338 -2.311 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -4.390 2.978 -4.021 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -6.100 1.448 -4.883 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -7.172 0.554 -3.779 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -7.453 2.285 -4.086 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -5.135 5.268 -3.550 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -6.493 4.289 -4.155 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -6.364 4.655 -2.418 1.00 0.00 H new ATOM 380 N LEU A 22 -6.890 -0.334 -0.679 1.00 0.00 N ATOM 381 CA LEU A 22 -7.645 -1.540 -0.358 1.00 0.00 C ATOM 382 C LEU A 22 -8.719 -1.222 0.674 1.00 0.00 C ATOM 383 O LEU A 22 -9.876 -1.580 0.480 1.00 0.00 O ATOM 384 CB LEU A 22 -6.696 -2.625 0.174 1.00 0.00 C ATOM 385 CG LEU A 22 -7.395 -3.950 0.543 1.00 0.00 C ATOM 386 CD1 LEU A 22 -8.108 -4.593 -0.653 1.00 0.00 C ATOM 387 CD2 LEU A 22 -6.350 -4.929 1.091 1.00 0.00 C ATOM 0 H LEU A 22 -5.890 -0.417 -0.496 1.00 0.00 H new ATOM 0 HA LEU A 22 -8.129 -1.910 -1.262 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -5.934 -2.826 -0.579 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -6.181 -2.241 1.055 1.00 0.00 H new ATOM 0 HG LEU A 22 -8.154 -3.725 1.292 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -8.583 -5.522 -0.337 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -8.866 -3.910 -1.035 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -7.382 -4.805 -1.438 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -6.835 -5.869 1.355 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -5.590 -5.113 0.331 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -5.881 -4.502 1.977 1.00 0.00 H new ATOM 399 N LEU A 23 -8.332 -0.549 1.756 1.00 0.00 N ATOM 400 CA LEU A 23 -9.198 -0.153 2.854 1.00 0.00 C ATOM 401 C LEU A 23 -10.371 0.689 2.363 1.00 0.00 C ATOM 402 O LEU A 23 -11.495 0.478 2.810 1.00 0.00 O ATOM 403 CB LEU A 23 -8.355 0.567 3.920 1.00 0.00 C ATOM 404 CG LEU A 23 -9.170 1.134 5.093 1.00 0.00 C ATOM 405 CD1 LEU A 23 -9.895 0.040 5.889 1.00 0.00 C ATOM 406 CD2 LEU A 23 -8.234 1.905 6.034 1.00 0.00 C ATOM 0 H LEU A 23 -7.365 -0.255 1.893 1.00 0.00 H new ATOM 0 HA LEU A 23 -9.642 -1.038 3.309 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -7.613 -0.129 4.311 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -7.808 1.382 3.445 1.00 0.00 H new ATOM 0 HG LEU A 23 -9.930 1.793 4.674 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -10.455 0.495 6.706 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -10.581 -0.494 5.232 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -9.164 -0.659 6.296 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -8.808 2.309 6.868 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -7.466 1.232 6.415 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -7.762 2.722 5.489 1.00 0.00 H new ATOM 418 N LEU A 24 -10.121 1.635 1.460 1.00 0.00 N ATOM 419 CA LEU A 24 -11.136 2.494 0.896 1.00 0.00 C ATOM 420 C LEU A 24 -12.129 1.642 0.106 1.00 0.00 C ATOM 421 O LEU A 24 -13.338 1.787 0.282 1.00 0.00 O ATOM 422 CB LEU A 24 -10.443 3.529 0.003 1.00 0.00 C ATOM 423 CG LEU A 24 -9.882 4.766 0.728 1.00 0.00 C ATOM 424 CD1 LEU A 24 -9.172 5.663 -0.294 1.00 0.00 C ATOM 425 CD2 LEU A 24 -10.964 5.596 1.433 1.00 0.00 C ATOM 0 H LEU A 24 -9.186 1.822 1.099 1.00 0.00 H new ATOM 0 HA LEU A 24 -11.691 3.018 1.675 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -9.625 3.038 -0.524 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -11.154 3.864 -0.752 1.00 0.00 H new ATOM 0 HG LEU A 24 -9.197 4.402 1.494 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -8.771 6.542 0.210 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -8.357 5.109 -0.760 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -9.883 5.976 -1.059 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -10.503 6.453 1.924 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -11.690 5.946 0.699 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -11.469 4.979 2.177 1.00 0.00 H new ATOM 437 N ILE A 25 -11.636 0.739 -0.749 1.00 0.00 N ATOM 438 CA ILE A 25 -12.503 -0.134 -1.536 1.00 0.00 C ATOM 439 C ILE A 25 -13.264 -1.083 -0.606 1.00 0.00 C ATOM 440 O ILE A 25 -14.391 -1.455 -0.921 1.00 0.00 O ATOM 441 CB ILE A 25 -11.692 -0.840 -2.650 1.00 0.00 C ATOM 442 CG1 ILE A 25 -11.100 0.164 -3.671 1.00 0.00 C ATOM 443 CG2 ILE A 25 -12.502 -1.917 -3.397 1.00 0.00 C ATOM 444 CD1 ILE A 25 -12.120 0.975 -4.483 1.00 0.00 C ATOM 0 H ILE A 25 -10.639 0.596 -0.911 1.00 0.00 H new ATOM 0 HA ILE A 25 -13.261 0.450 -2.057 1.00 0.00 H new ATOM 0 HB ILE A 25 -10.873 -1.337 -2.130 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -10.456 0.860 -3.135 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -10.466 -0.386 -4.366 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -11.878 -2.374 -4.165 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -12.828 -2.681 -2.692 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -13.374 -1.458 -3.864 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -11.594 1.644 -5.164 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -12.751 0.296 -5.056 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -12.740 1.562 -3.806 1.00 0.00 H new