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 HE2:sc= 0.158 K(o=0.16,f=-6.7!) 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 18.194 3.017 2.946 1.00 0.00 N ATOM 57 CA PRO A 5 16.957 3.082 3.723 1.00 0.00 C ATOM 58 C PRO A 5 15.754 3.577 2.915 1.00 0.00 C ATOM 59 O PRO A 5 14.631 3.143 3.168 1.00 0.00 O ATOM 60 CB PRO A 5 17.261 3.944 4.954 1.00 0.00 C ATOM 61 CG PRO A 5 18.560 4.669 4.602 1.00 0.00 C ATOM 62 CD PRO A 5 19.264 3.702 3.653 1.00 0.00 C ATOM 0 HA PRO A 5 16.649 2.082 4.028 1.00 0.00 H new ATOM 0 HB2 PRO A 5 16.454 4.649 5.154 1.00 0.00 H new ATOM 0 HB3 PRO A 5 17.378 3.332 5.848 1.00 0.00 H new ATOM 0 HG2 PRO A 5 18.366 5.630 4.125 1.00 0.00 H new ATOM 0 HG3 PRO A 5 19.161 4.869 5.489 1.00 0.00 H new ATOM 0 HD2 PRO A 5 19.916 4.234 2.961 1.00 0.00 H new ATOM 0 HD3 PRO A 5 19.889 2.997 4.201 1.00 0.00 H new ATOM 70 N VAL A 6 15.959 4.442 1.916 1.00 0.00 N ATOM 71 CA VAL A 6 14.865 4.935 1.086 1.00 0.00 C ATOM 72 C VAL A 6 14.233 3.771 0.306 1.00 0.00 C ATOM 73 O VAL A 6 13.028 3.797 0.065 1.00 0.00 O ATOM 74 CB VAL A 6 15.337 6.090 0.175 1.00 0.00 C ATOM 75 CG1 VAL A 6 15.703 7.317 1.024 1.00 0.00 C ATOM 76 CG2 VAL A 6 16.537 5.724 -0.717 1.00 0.00 C ATOM 0 H VAL A 6 16.876 4.813 1.666 1.00 0.00 H new ATOM 0 HA VAL A 6 14.087 5.355 1.724 1.00 0.00 H new ATOM 0 HB VAL A 6 14.499 6.310 -0.487 1.00 0.00 H new ATOM 0 HG11 VAL A 6 16.034 8.125 0.372 1.00 0.00 H new ATOM 0 HG12 VAL A 6 14.830 7.642 1.589 1.00 0.00 H new ATOM 0 HG13 VAL A 6 16.505 7.056 1.714 1.00 0.00 H new ATOM 0 HG21 VAL A 6 16.812 6.584 -1.328 1.00 0.00 H new ATOM 0 HG22 VAL A 6 17.382 5.439 -0.091 1.00 0.00 H new ATOM 0 HG23 VAL A 6 16.268 4.890 -1.365 1.00 0.00 H new ATOM 86 N HIS A 7 15.006 2.753 -0.099 1.00 0.00 N ATOM 87 CA HIS A 7 14.460 1.605 -0.809 1.00 0.00 C ATOM 88 C HIS A 7 13.666 0.757 0.177 1.00 0.00 C ATOM 89 O HIS A 7 12.573 0.309 -0.166 1.00 0.00 O ATOM 90 CB HIS A 7 15.533 0.818 -1.574 1.00 0.00 C ATOM 91 CG HIS A 7 15.570 1.304 -2.998 1.00 0.00 C ATOM 92 ND1 HIS A 7 16.418 2.254 -3.523 1.00 0.00 N ATOM 93 CD2 HIS A 7 14.605 1.039 -3.932 1.00 0.00 C ATOM 94 CE1 HIS A 7 15.963 2.563 -4.750 1.00 0.00 C ATOM 95 NE2 HIS A 7 14.839 1.876 -5.027 1.00 0.00 N ATOM 0 H HIS A 7 16.013 2.709 0.057 1.00 0.00 H new ATOM 0 HA HIS A 7 13.782 1.950 -1.590 1.00 0.00 H new ATOM 0 HB2 HIS A 7 16.507 0.953 -1.104 1.00 0.00 H new ATOM 0 HB3 HIS A 7 15.311 -0.249 -1.545 1.00 0.00 H new ATOM 0 HD1 HIS A 7 17.239 2.650 -3.066 1.00 0.00 H new ATOM 0 HD2 HIS A 7 13.808 0.316 -3.840 1.00 0.00 H new ATOM 0 HE1 HIS A 7 16.434 3.266 -5.421 1.00 0.00 H new ATOM 103 N LEU A 8 14.161 0.574 1.408 1.00 0.00 N ATOM 104 CA LEU A 8 13.435 -0.192 2.421 1.00 0.00 C ATOM 105 C LEU A 8 12.082 0.503 2.618 1.00 0.00 C ATOM 106 O LEU A 8 11.043 -0.162 2.630 1.00 0.00 O ATOM 107 CB LEU A 8 14.213 -0.283 3.748 1.00 0.00 C ATOM 108 CG LEU A 8 15.250 -1.421 3.805 1.00 0.00 C ATOM 109 CD1 LEU A 8 16.393 -1.244 2.802 1.00 0.00 C ATOM 110 CD2 LEU A 8 15.838 -1.500 5.218 1.00 0.00 C ATOM 0 H LEU A 8 15.057 0.945 1.723 1.00 0.00 H new ATOM 0 HA LEU A 8 13.302 -1.221 2.088 1.00 0.00 H new ATOM 0 HB2 LEU A 8 14.723 0.665 3.921 1.00 0.00 H new ATOM 0 HB3 LEU A 8 13.502 -0.416 4.563 1.00 0.00 H new ATOM 0 HG LEU A 8 14.726 -2.340 3.542 1.00 0.00 H new ATOM 0 HD11 LEU A 8 17.089 -2.078 2.893 1.00 0.00 H new ATOM 0 HD12 LEU A 8 15.988 -1.217 1.790 1.00 0.00 H new ATOM 0 HD13 LEU A 8 16.917 -0.310 3.008 1.00 0.00 H new ATOM 0 HD21 LEU A 8 16.572 -2.304 5.262 1.00 0.00 H new ATOM 0 HD22 LEU A 8 16.320 -0.554 5.465 1.00 0.00 H new ATOM 0 HD23 LEU A 8 15.040 -1.698 5.934 1.00 0.00 H new ATOM 122 N LYS A 9 12.089 1.840 2.716 1.00 0.00 N ATOM 123 CA LYS A 9 10.896 2.654 2.875 1.00 0.00 C ATOM 124 C LYS A 9 9.983 2.465 1.668 1.00 0.00 C ATOM 125 O LYS A 9 8.800 2.238 1.872 1.00 0.00 O ATOM 126 CB LYS A 9 11.299 4.133 3.057 1.00 0.00 C ATOM 127 CG LYS A 9 10.207 4.980 3.729 1.00 0.00 C ATOM 128 CD LYS A 9 10.243 4.809 5.255 1.00 0.00 C ATOM 129 CE LYS A 9 9.040 5.462 5.955 1.00 0.00 C ATOM 130 NZ LYS A 9 9.053 6.939 5.841 1.00 0.00 N ATOM 0 H LYS A 9 12.948 2.389 2.685 1.00 0.00 H new ATOM 0 HA LYS A 9 10.347 2.343 3.764 1.00 0.00 H new ATOM 0 HB2 LYS A 9 12.209 4.184 3.655 1.00 0.00 H new ATOM 0 HB3 LYS A 9 11.534 4.561 2.083 1.00 0.00 H new ATOM 0 HG2 LYS A 9 10.347 6.030 3.473 1.00 0.00 H new ATOM 0 HG3 LYS A 9 9.228 4.687 3.349 1.00 0.00 H new ATOM 0 HD2 LYS A 9 10.266 3.746 5.497 1.00 0.00 H new ATOM 0 HD3 LYS A 9 11.164 5.244 5.643 1.00 0.00 H new ATOM 0 HE2 LYS A 9 8.117 5.075 5.522 1.00 0.00 H new ATOM 0 HE3 LYS A 9 9.040 5.182 7.008 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 8.223 7.332 6.328 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 9.920 7.313 6.277 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 9.026 7.210 4.837 1.00 0.00 H new ATOM 144 N ARG A 10 10.495 2.528 0.434 1.00 0.00 N ATOM 145 CA ARG A 10 9.715 2.355 -0.787 1.00 0.00 C ATOM 146 C ARG A 10 9.006 1.003 -0.819 1.00 0.00 C ATOM 147 O ARG A 10 7.900 0.949 -1.343 1.00 0.00 O ATOM 148 CB ARG A 10 10.635 2.537 -2.010 1.00 0.00 C ATOM 149 CG ARG A 10 10.745 4.006 -2.457 1.00 0.00 C ATOM 150 CD ARG A 10 12.028 4.355 -3.236 1.00 0.00 C ATOM 151 NE ARG A 10 12.354 3.456 -4.362 1.00 0.00 N ATOM 152 CZ ARG A 10 11.789 3.385 -5.575 1.00 0.00 C ATOM 153 NH1 ARG A 10 10.687 4.076 -5.865 1.00 0.00 N ATOM 154 NH2 ARG A 10 12.353 2.610 -6.496 1.00 0.00 N ATOM 0 H ARG A 10 11.484 2.704 0.257 1.00 0.00 H new ATOM 0 HA ARG A 10 8.934 3.115 -0.813 1.00 0.00 H new ATOM 0 HB2 ARG A 10 11.629 2.159 -1.771 1.00 0.00 H new ATOM 0 HB3 ARG A 10 10.256 1.937 -2.837 1.00 0.00 H new ATOM 0 HG2 ARG A 10 9.883 4.246 -3.080 1.00 0.00 H new ATOM 0 HG3 ARG A 10 10.689 4.644 -1.575 1.00 0.00 H new ATOM 0 HD2 ARG A 10 11.934 5.371 -3.621 1.00 0.00 H new ATOM 0 HD3 ARG A 10 12.866 4.355 -2.539 1.00 0.00 H new ATOM 0 HE ARG A 10 13.115 2.798 -4.193 1.00 0.00 H new ATOM 0 HH11 ARG A 10 10.258 4.673 -5.158 1.00 0.00 H new ATOM 0 HH12 ARG A 10 10.272 4.008 -6.794 1.00 0.00 H new ATOM 0 HH21 ARG A 10 13.198 2.085 -6.272 1.00 0.00 H new ATOM 0 HH22 ARG A 10 11.940 2.540 -7.426 1.00 0.00 H new ATOM 168 N LEU A 11 9.593 -0.073 -0.282 1.00 0.00 N ATOM 169 CA LEU A 11 8.941 -1.381 -0.297 1.00 0.00 C ATOM 170 C LEU A 11 7.780 -1.329 0.683 1.00 0.00 C ATOM 171 O LEU A 11 6.680 -1.773 0.378 1.00 0.00 O ATOM 172 CB LEU A 11 9.927 -2.512 0.059 1.00 0.00 C ATOM 173 CG LEU A 11 10.524 -3.205 -1.183 1.00 0.00 C ATOM 174 CD1 LEU A 11 11.407 -2.274 -2.023 1.00 0.00 C ATOM 175 CD2 LEU A 11 11.357 -4.411 -0.734 1.00 0.00 C ATOM 0 H LEU A 11 10.510 -0.062 0.164 1.00 0.00 H new ATOM 0 HA LEU A 11 8.577 -1.603 -1.300 1.00 0.00 H new ATOM 0 HB2 LEU A 11 10.736 -2.104 0.664 1.00 0.00 H new ATOM 0 HB3 LEU A 11 9.414 -3.254 0.671 1.00 0.00 H new ATOM 0 HG LEU A 11 9.688 -3.513 -1.811 1.00 0.00 H new ATOM 0 HD11 LEU A 11 11.797 -2.820 -2.882 1.00 0.00 H new ATOM 0 HD12 LEU A 11 10.816 -1.427 -2.370 1.00 0.00 H new ATOM 0 HD13 LEU A 11 12.237 -1.913 -1.415 1.00 0.00 H new ATOM 0 HD21 LEU A 11 11.782 -4.905 -1.608 1.00 0.00 H new ATOM 0 HD22 LEU A 11 12.162 -4.074 -0.080 1.00 0.00 H new ATOM 0 HD23 LEU A 11 10.721 -5.112 -0.194 1.00 0.00 H new ATOM 187 N LYS A 12 8.032 -0.801 1.884 1.00 0.00 N ATOM 188 CA LYS A 12 6.979 -0.687 2.894 1.00 0.00 C ATOM 189 C LYS A 12 5.870 0.265 2.435 1.00 0.00 C ATOM 190 O LYS A 12 4.713 0.023 2.750 1.00 0.00 O ATOM 191 CB LYS A 12 7.594 -0.284 4.244 1.00 0.00 C ATOM 192 CG LYS A 12 7.718 -1.472 5.214 1.00 0.00 C ATOM 193 CD LYS A 12 8.365 -2.753 4.655 1.00 0.00 C ATOM 194 CE LYS A 12 9.813 -2.571 4.195 1.00 0.00 C ATOM 195 NZ LYS A 12 10.395 -3.846 3.715 1.00 0.00 N ATOM 0 H LYS A 12 8.944 -0.450 2.177 1.00 0.00 H new ATOM 0 HA LYS A 12 6.502 -1.658 3.028 1.00 0.00 H new ATOM 0 HB2 LYS A 12 8.581 0.148 4.076 1.00 0.00 H new ATOM 0 HB3 LYS A 12 6.980 0.492 4.702 1.00 0.00 H new ATOM 0 HG2 LYS A 12 8.297 -1.147 6.079 1.00 0.00 H new ATOM 0 HG3 LYS A 12 6.720 -1.723 5.574 1.00 0.00 H new ATOM 0 HD2 LYS A 12 8.333 -3.528 5.421 1.00 0.00 H new ATOM 0 HD3 LYS A 12 7.770 -3.111 3.815 1.00 0.00 H new ATOM 0 HE2 LYS A 12 9.852 -1.829 3.397 1.00 0.00 H new ATOM 0 HE3 LYS A 12 10.412 -2.184 5.020 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 11.377 -3.687 3.411 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 10.380 -4.546 4.484 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 9.837 -4.202 2.912 1.00 0.00 H new ATOM 209 N LEU A 13 6.207 1.318 1.691 1.00 0.00 N ATOM 210 CA LEU A 13 5.254 2.291 1.176 1.00 0.00 C ATOM 211 C LEU A 13 4.374 1.613 0.135 1.00 0.00 C ATOM 212 O LEU A 13 3.169 1.809 0.164 1.00 0.00 O ATOM 213 CB LEU A 13 5.988 3.502 0.578 1.00 0.00 C ATOM 214 CG LEU A 13 5.048 4.555 -0.048 1.00 0.00 C ATOM 215 CD1 LEU A 13 4.080 5.158 0.977 1.00 0.00 C ATOM 216 CD2 LEU A 13 5.901 5.675 -0.657 1.00 0.00 C ATOM 0 H LEU A 13 7.171 1.519 1.426 1.00 0.00 H new ATOM 0 HA LEU A 13 4.628 2.659 1.989 1.00 0.00 H new ATOM 0 HB2 LEU A 13 6.581 3.977 1.359 1.00 0.00 H new ATOM 0 HB3 LEU A 13 6.685 3.153 -0.184 1.00 0.00 H new ATOM 0 HG LEU A 13 4.447 4.058 -0.810 1.00 0.00 H new ATOM 0 HD11 LEU A 13 3.441 5.892 0.486 1.00 0.00 H new ATOM 0 HD12 LEU A 13 3.463 4.367 1.403 1.00 0.00 H new ATOM 0 HD13 LEU A 13 4.647 5.644 1.771 1.00 0.00 H new ATOM 0 HD21 LEU A 13 5.250 6.427 -1.103 1.00 0.00 H new ATOM 0 HD22 LEU A 13 6.506 6.136 0.123 1.00 0.00 H new ATOM 0 HD23 LEU A 13 6.554 5.259 -1.424 1.00 0.00 H new ATOM 228 N LEU A 14 4.965 0.823 -0.768 1.00 0.00 N ATOM 229 CA LEU A 14 4.227 0.109 -1.804 1.00 0.00 C ATOM 230 C LEU A 14 3.221 -0.834 -1.146 1.00 0.00 C ATOM 231 O LEU A 14 2.063 -0.863 -1.548 1.00 0.00 O ATOM 232 CB LEU A 14 5.224 -0.617 -2.723 1.00 0.00 C ATOM 233 CG LEU A 14 4.586 -1.271 -3.968 1.00 0.00 C ATOM 234 CD1 LEU A 14 5.643 -1.333 -5.079 1.00 0.00 C ATOM 235 CD2 LEU A 14 4.077 -2.696 -3.710 1.00 0.00 C ATOM 0 H LEU A 14 5.972 0.663 -0.797 1.00 0.00 H new ATOM 0 HA LEU A 14 3.658 0.798 -2.428 1.00 0.00 H new ATOM 0 HB2 LEU A 14 5.982 0.095 -3.050 1.00 0.00 H new ATOM 0 HB3 LEU A 14 5.737 -1.387 -2.146 1.00 0.00 H new ATOM 0 HG LEU A 14 3.726 -0.662 -4.248 1.00 0.00 H new ATOM 0 HD11 LEU A 14 5.210 -1.793 -5.968 1.00 0.00 H new ATOM 0 HD12 LEU A 14 5.978 -0.324 -5.319 1.00 0.00 H new ATOM 0 HD13 LEU A 14 6.492 -1.927 -4.741 1.00 0.00 H new ATOM 0 HD21 LEU A 14 3.641 -3.098 -4.625 1.00 0.00 H new ATOM 0 HD22 LEU A 14 4.908 -3.328 -3.396 1.00 0.00 H new ATOM 0 HD23 LEU A 14 3.320 -2.676 -2.926 1.00 0.00 H new ATOM 247 N LEU A 15 3.653 -1.580 -0.122 1.00 0.00 N ATOM 248 CA LEU A 15 2.797 -2.508 0.603 1.00 0.00 C ATOM 249 C LEU A 15 1.642 -1.746 1.257 1.00 0.00 C ATOM 250 O LEU A 15 0.490 -2.151 1.127 1.00 0.00 O ATOM 251 CB LEU A 15 3.676 -3.258 1.614 1.00 0.00 C ATOM 252 CG LEU A 15 3.009 -4.371 2.438 1.00 0.00 C ATOM 253 CD1 LEU A 15 2.166 -3.865 3.616 1.00 0.00 C ATOM 254 CD2 LEU A 15 2.206 -5.355 1.582 1.00 0.00 C ATOM 0 H LEU A 15 4.612 -1.552 0.224 1.00 0.00 H new ATOM 0 HA LEU A 15 2.338 -3.240 -0.062 1.00 0.00 H new ATOM 0 HB2 LEU A 15 4.515 -3.696 1.073 1.00 0.00 H new ATOM 0 HB3 LEU A 15 4.091 -2.527 2.308 1.00 0.00 H new ATOM 0 HG LEU A 15 3.851 -4.913 2.869 1.00 0.00 H new ATOM 0 HD11 LEU A 15 1.732 -4.714 4.144 1.00 0.00 H new ATOM 0 HD12 LEU A 15 2.799 -3.298 4.299 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.368 -3.223 3.243 1.00 0.00 H new ATOM 0 HD21 LEU A 15 1.761 -6.116 2.223 1.00 0.00 H new ATOM 0 HD22 LEU A 15 1.418 -4.819 1.054 1.00 0.00 H new ATOM 0 HD23 LEU A 15 2.867 -5.832 0.859 1.00 0.00 H new ATOM 266 N LEU A 16 1.950 -0.643 1.949 1.00 0.00 N ATOM 267 CA LEU A 16 0.955 0.190 2.615 1.00 0.00 C ATOM 268 C LEU A 16 -0.044 0.718 1.588 1.00 0.00 C ATOM 269 O LEU A 16 -1.238 0.675 1.841 1.00 0.00 O ATOM 270 CB LEU A 16 1.661 1.317 3.393 1.00 0.00 C ATOM 271 CG LEU A 16 0.773 2.276 4.220 1.00 0.00 C ATOM 272 CD1 LEU A 16 0.106 3.383 3.392 1.00 0.00 C ATOM 273 CD2 LEU A 16 -0.261 1.546 5.084 1.00 0.00 C ATOM 0 H LEU A 16 2.906 -0.305 2.060 1.00 0.00 H new ATOM 0 HA LEU A 16 0.391 -0.397 3.339 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.382 0.859 4.069 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.228 1.915 2.679 1.00 0.00 H new ATOM 0 HG LEU A 16 1.476 2.769 4.891 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.499 4.012 4.045 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.873 3.991 2.912 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.531 2.934 2.630 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -0.851 2.275 5.639 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.919 0.957 4.445 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.251 0.886 5.784 1.00 0.00 H new ATOM 285 N LEU A 17 0.425 1.198 0.434 1.00 0.00 N ATOM 286 CA LEU A 17 -0.414 1.721 -0.633 1.00 0.00 C ATOM 287 C LEU A 17 -1.366 0.642 -1.144 1.00 0.00 C ATOM 288 O LEU A 17 -2.541 0.930 -1.341 1.00 0.00 O ATOM 289 CB LEU A 17 0.480 2.326 -1.730 1.00 0.00 C ATOM 290 CG LEU A 17 -0.287 2.816 -2.978 1.00 0.00 C ATOM 291 CD1 LEU A 17 0.385 4.077 -3.537 1.00 0.00 C ATOM 292 CD2 LEU A 17 -0.297 1.755 -4.088 1.00 0.00 C ATOM 0 H LEU A 17 1.421 1.232 0.216 1.00 0.00 H new ATOM 0 HA LEU A 17 -1.050 2.523 -0.259 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.036 3.163 -1.308 1.00 0.00 H new ATOM 0 HB3 LEU A 17 1.212 1.580 -2.038 1.00 0.00 H new ATOM 0 HG LEU A 17 -1.312 3.022 -2.670 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.159 4.419 -4.417 1.00 0.00 H new ATOM 0 HD12 LEU A 17 0.378 4.860 -2.779 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.415 3.849 -3.813 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.845 2.135 -4.950 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.727 1.526 -4.382 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.780 0.849 -3.721 1.00 0.00 H new ATOM 304 N LEU A 18 -0.884 -0.589 -1.340 1.00 0.00 N ATOM 305 CA LEU A 18 -1.694 -1.706 -1.800 1.00 0.00 C ATOM 306 C LEU A 18 -2.830 -1.914 -0.796 1.00 0.00 C ATOM 307 O LEU A 18 -4.001 -1.956 -1.173 1.00 0.00 O ATOM 308 CB LEU A 18 -0.785 -2.939 -1.954 1.00 0.00 C ATOM 309 CG LEU A 18 -1.421 -4.067 -2.780 1.00 0.00 C ATOM 310 CD1 LEU A 18 -0.316 -4.999 -3.295 1.00 0.00 C ATOM 311 CD2 LEU A 18 -2.440 -4.912 -2.004 1.00 0.00 C ATOM 0 H LEU A 18 0.093 -0.834 -1.180 1.00 0.00 H new ATOM 0 HA LEU A 18 -2.146 -1.518 -2.774 1.00 0.00 H new ATOM 0 HB2 LEU A 18 0.149 -2.636 -2.426 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.533 -3.321 -0.965 1.00 0.00 H new ATOM 0 HG LEU A 18 -1.961 -3.581 -3.593 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -0.762 -5.802 -3.882 1.00 0.00 H new ATOM 0 HD12 LEU A 18 0.375 -4.433 -3.920 1.00 0.00 H new ATOM 0 HD13 LEU A 18 0.224 -5.425 -2.449 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -2.843 -5.686 -2.657 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -1.950 -5.377 -1.149 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -3.251 -4.273 -1.655 1.00 0.00 H new ATOM 323 N LEU A 19 -2.473 -2.016 0.487 1.00 0.00 N ATOM 324 CA LEU A 19 -3.420 -2.197 1.580 1.00 0.00 C ATOM 325 C LEU A 19 -4.405 -1.028 1.639 1.00 0.00 C ATOM 326 O LEU A 19 -5.589 -1.255 1.870 1.00 0.00 O ATOM 327 CB LEU A 19 -2.667 -2.414 2.887 1.00 0.00 C ATOM 328 CG LEU A 19 -3.566 -2.619 4.128 1.00 0.00 C ATOM 329 CD1 LEU A 19 -2.860 -3.550 5.123 1.00 0.00 C ATOM 330 CD2 LEU A 19 -3.888 -1.307 4.863 1.00 0.00 C ATOM 0 H LEU A 19 -1.502 -1.974 0.796 1.00 0.00 H new ATOM 0 HA LEU A 19 -4.019 -3.091 1.405 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -2.020 -3.284 2.777 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -2.019 -1.555 3.063 1.00 0.00 H new ATOM 0 HG LEU A 19 -4.501 -3.045 3.764 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -3.493 -3.695 5.998 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -2.671 -4.513 4.649 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -1.914 -3.104 5.430 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -4.522 -1.518 5.724 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -2.962 -0.842 5.200 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -4.409 -0.629 4.187 1.00 0.00 H new ATOM 342 N LEU A 20 -3.944 0.207 1.422 1.00 0.00 N ATOM 343 CA LEU A 20 -4.788 1.394 1.450 1.00 0.00 C ATOM 344 C LEU A 20 -5.829 1.324 0.337 1.00 0.00 C ATOM 345 O LEU A 20 -6.986 1.636 0.589 1.00 0.00 O ATOM 346 CB LEU A 20 -3.930 2.666 1.351 1.00 0.00 C ATOM 347 CG LEU A 20 -4.744 3.977 1.356 1.00 0.00 C ATOM 348 CD1 LEU A 20 -5.564 4.151 2.641 1.00 0.00 C ATOM 349 CD2 LEU A 20 -3.779 5.161 1.213 1.00 0.00 C ATOM 0 H LEU A 20 -2.964 0.408 1.220 1.00 0.00 H new ATOM 0 HA LEU A 20 -5.320 1.433 2.401 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -3.228 2.684 2.185 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -3.338 2.622 0.437 1.00 0.00 H new ATOM 0 HG LEU A 20 -5.444 3.937 0.522 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -6.118 5.088 2.595 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -6.263 3.321 2.742 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -4.894 4.168 3.501 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -4.344 6.093 1.215 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -3.076 5.160 2.046 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -3.230 5.072 0.276 1.00 0.00 H new ATOM 361 N ILE A 21 -5.444 0.925 -0.879 1.00 0.00 N ATOM 362 CA ILE A 21 -6.376 0.812 -2.000 1.00 0.00 C ATOM 363 C ILE A 21 -7.413 -0.265 -1.656 1.00 0.00 C ATOM 364 O ILE A 21 -8.603 -0.055 -1.892 1.00 0.00 O ATOM 365 CB ILE A 21 -5.608 0.547 -3.319 1.00 0.00 C ATOM 366 CG1 ILE A 21 -4.813 1.816 -3.710 1.00 0.00 C ATOM 367 CG2 ILE A 21 -6.555 0.149 -4.470 1.00 0.00 C ATOM 368 CD1 ILE A 21 -3.810 1.597 -4.849 1.00 0.00 C ATOM 0 H ILE A 21 -4.483 0.673 -1.111 1.00 0.00 H new ATOM 0 HA ILE A 21 -6.913 1.746 -2.164 1.00 0.00 H new ATOM 0 HB ILE A 21 -4.929 -0.289 -3.151 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -5.515 2.596 -4.003 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -4.278 2.182 -2.834 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -5.974 -0.027 -5.375 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -7.092 -0.760 -4.201 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -7.269 0.953 -4.648 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -3.293 2.532 -5.064 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -3.083 0.841 -4.553 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -4.340 1.262 -5.741 1.00 0.00 H new ATOM 380 N LEU A 22 -6.989 -1.400 -1.086 1.00 0.00 N ATOM 381 CA LEU A 22 -7.906 -2.472 -0.703 1.00 0.00 C ATOM 382 C LEU A 22 -8.922 -1.926 0.301 1.00 0.00 C ATOM 383 O LEU A 22 -10.126 -2.114 0.137 1.00 0.00 O ATOM 384 CB LEU A 22 -7.119 -3.650 -0.108 1.00 0.00 C ATOM 385 CG LEU A 22 -8.004 -4.840 0.317 1.00 0.00 C ATOM 386 CD1 LEU A 22 -8.786 -5.442 -0.858 1.00 0.00 C ATOM 387 CD2 LEU A 22 -7.119 -5.927 0.941 1.00 0.00 C ATOM 0 H LEU A 22 -6.010 -1.597 -0.880 1.00 0.00 H new ATOM 0 HA LEU A 22 -8.440 -2.836 -1.581 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -6.390 -3.995 -0.841 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -6.558 -3.299 0.758 1.00 0.00 H new ATOM 0 HG LEU A 22 -8.732 -4.466 1.037 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -9.392 -6.275 -0.503 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -9.434 -4.681 -1.292 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -8.088 -5.798 -1.615 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -7.739 -6.771 1.244 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -6.383 -6.261 0.210 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -6.606 -5.522 1.813 1.00 0.00 H new ATOM 399 N LEU A 23 -8.422 -1.233 1.326 1.00 0.00 N ATOM 400 CA LEU A 23 -9.210 -0.616 2.382 1.00 0.00 C ATOM 401 C LEU A 23 -10.193 0.402 1.798 1.00 0.00 C ATOM 402 O LEU A 23 -11.320 0.487 2.273 1.00 0.00 O ATOM 403 CB LEU A 23 -8.253 0.000 3.417 1.00 0.00 C ATOM 404 CG LEU A 23 -8.976 0.587 4.645 1.00 0.00 C ATOM 405 CD1 LEU A 23 -8.117 0.390 5.902 1.00 0.00 C ATOM 406 CD2 LEU A 23 -9.271 2.088 4.504 1.00 0.00 C ATOM 0 H LEU A 23 -7.420 -1.084 1.443 1.00 0.00 H new ATOM 0 HA LEU A 23 -9.819 -1.365 2.889 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -7.549 -0.763 3.749 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -7.669 0.786 2.938 1.00 0.00 H new ATOM 0 HG LEU A 23 -9.925 0.056 4.724 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -8.635 0.807 6.766 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -7.945 -0.674 6.062 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -7.161 0.897 5.772 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -9.781 2.444 5.399 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -8.335 2.633 4.378 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -9.907 2.254 3.634 1.00 0.00 H new ATOM 418 N LEU A 24 -9.790 1.152 0.767 1.00 0.00 N ATOM 419 CA LEU A 24 -10.613 2.153 0.095 1.00 0.00 C ATOM 420 C LEU A 24 -11.850 1.463 -0.472 1.00 0.00 C ATOM 421 O LEU A 24 -12.975 1.883 -0.205 1.00 0.00 O ATOM 422 CB LEU A 24 -9.789 2.843 -1.010 1.00 0.00 C ATOM 423 CG LEU A 24 -10.279 4.247 -1.406 1.00 0.00 C ATOM 424 CD1 LEU A 24 -9.220 4.906 -2.301 1.00 0.00 C ATOM 425 CD2 LEU A 24 -11.618 4.251 -2.154 1.00 0.00 C ATOM 0 H LEU A 24 -8.854 1.074 0.368 1.00 0.00 H new ATOM 0 HA LEU A 24 -10.934 2.923 0.796 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -8.753 2.916 -0.678 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -9.795 2.209 -1.897 1.00 0.00 H new ATOM 0 HG LEU A 24 -10.433 4.796 -0.477 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -9.556 5.902 -2.589 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -8.280 4.983 -1.755 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -9.072 4.301 -3.195 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -11.895 5.276 -2.398 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -11.523 3.672 -3.073 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -12.388 3.807 -1.523 1.00 0.00 H new ATOM 437 N ILE A 25 -11.648 0.386 -1.236 1.00 0.00 N ATOM 438 CA ILE A 25 -12.762 -0.355 -1.822 1.00 0.00 C ATOM 439 C ILE A 25 -13.597 -0.995 -0.721 1.00 0.00 C ATOM 440 O ILE A 25 -14.825 -0.983 -0.810 1.00 0.00 O ATOM 441 CB ILE A 25 -12.270 -1.348 -2.901 1.00 0.00 C ATOM 442 CG1 ILE A 25 -11.433 -0.665 -4.011 1.00 0.00 C ATOM 443 CG2 ILE A 25 -13.434 -2.131 -3.536 1.00 0.00 C ATOM 444 CD1 ILE A 25 -12.135 0.474 -4.765 1.00 0.00 C ATOM 0 H ILE A 25 -10.727 0.011 -1.461 1.00 0.00 H new ATOM 0 HA ILE A 25 -13.422 0.333 -2.351 1.00 0.00 H new ATOM 0 HB ILE A 25 -11.620 -2.048 -2.376 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -10.520 -0.272 -3.563 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -11.132 -1.424 -4.733 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -13.044 -2.817 -4.288 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -13.955 -2.697 -2.764 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -14.128 -1.434 -4.006 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -11.461 0.881 -5.518 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -13.032 0.090 -5.250 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -12.411 1.260 -4.062 1.00 0.00 H new