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= -0.0574 X(o=-0.057,f=-0.06) 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 18.302 1.032 3.013 1.00 0.00 N ATOM 57 CA PRO A 5 17.114 1.398 3.767 1.00 0.00 C ATOM 58 C PRO A 5 16.114 2.137 2.871 1.00 0.00 C ATOM 59 O PRO A 5 14.915 2.078 3.127 1.00 0.00 O ATOM 60 CB PRO A 5 17.606 2.245 4.947 1.00 0.00 C ATOM 61 CG PRO A 5 18.967 2.768 4.486 1.00 0.00 C ATOM 62 CD PRO A 5 19.488 1.646 3.591 1.00 0.00 C ATOM 0 HA PRO A 5 16.574 0.527 4.138 1.00 0.00 H new ATOM 0 HB2 PRO A 5 16.918 3.062 5.166 1.00 0.00 H new ATOM 0 HB3 PRO A 5 17.694 1.650 5.856 1.00 0.00 H new ATOM 0 HG2 PRO A 5 18.874 3.707 3.941 1.00 0.00 H new ATOM 0 HG3 PRO A 5 19.633 2.953 5.328 1.00 0.00 H new ATOM 0 HD2 PRO A 5 20.147 2.036 2.815 1.00 0.00 H new ATOM 0 HD3 PRO A 5 20.066 0.921 4.165 1.00 0.00 H new ATOM 70 N VAL A 6 16.579 2.797 1.806 1.00 0.00 N ATOM 71 CA VAL A 6 15.737 3.526 0.872 1.00 0.00 C ATOM 72 C VAL A 6 14.816 2.531 0.155 1.00 0.00 C ATOM 73 O VAL A 6 13.610 2.771 0.099 1.00 0.00 O ATOM 74 CB VAL A 6 16.610 4.343 -0.109 1.00 0.00 C ATOM 75 CG1 VAL A 6 15.741 5.259 -0.983 1.00 0.00 C ATOM 76 CG2 VAL A 6 17.646 5.213 0.627 1.00 0.00 C ATOM 0 H VAL A 6 17.571 2.836 1.571 1.00 0.00 H new ATOM 0 HA VAL A 6 15.110 4.244 1.402 1.00 0.00 H new ATOM 0 HB VAL A 6 17.134 3.618 -0.731 1.00 0.00 H new ATOM 0 HG11 VAL A 6 16.378 5.823 -1.664 1.00 0.00 H new ATOM 0 HG12 VAL A 6 15.040 4.655 -1.558 1.00 0.00 H new ATOM 0 HG13 VAL A 6 15.188 5.950 -0.347 1.00 0.00 H new ATOM 0 HG21 VAL A 6 18.237 5.769 -0.101 1.00 0.00 H new ATOM 0 HG22 VAL A 6 17.131 5.912 1.287 1.00 0.00 H new ATOM 0 HG23 VAL A 6 18.304 4.575 1.217 1.00 0.00 H new ATOM 86 N HIS A 7 15.336 1.414 -0.375 1.00 0.00 N ATOM 87 CA HIS A 7 14.488 0.433 -1.057 1.00 0.00 C ATOM 88 C HIS A 7 13.531 -0.196 -0.041 1.00 0.00 C ATOM 89 O HIS A 7 12.366 -0.434 -0.353 1.00 0.00 O ATOM 90 CB HIS A 7 15.308 -0.677 -1.737 1.00 0.00 C ATOM 91 CG HIS A 7 16.549 -0.236 -2.473 1.00 0.00 C ATOM 92 ND1 HIS A 7 16.723 0.902 -3.236 1.00 0.00 N ATOM 93 CD2 HIS A 7 17.740 -0.905 -2.449 1.00 0.00 C ATOM 94 CE1 HIS A 7 18.008 0.927 -3.637 1.00 0.00 C ATOM 95 NE2 HIS A 7 18.673 -0.126 -3.133 1.00 0.00 N ATOM 0 H HIS A 7 16.326 1.172 -0.344 1.00 0.00 H new ATOM 0 HA HIS A 7 13.936 0.958 -1.837 1.00 0.00 H new ATOM 0 HB2 HIS A 7 15.600 -1.401 -0.976 1.00 0.00 H new ATOM 0 HB3 HIS A 7 14.660 -1.199 -2.441 1.00 0.00 H new ATOM 0 HD2 HIS A 7 17.925 -1.862 -1.985 1.00 0.00 H new ATOM 0 HE1 HIS A 7 18.442 1.685 -4.273 1.00 0.00 H new ATOM 0 HE2 HIS A 7 19.670 -0.319 -3.232 1.00 0.00 H new ATOM 103 N LEU A 8 13.991 -0.453 1.190 1.00 0.00 N ATOM 104 CA LEU A 8 13.133 -1.032 2.220 1.00 0.00 C ATOM 105 C LEU A 8 11.973 -0.064 2.485 1.00 0.00 C ATOM 106 O LEU A 8 10.818 -0.495 2.548 1.00 0.00 O ATOM 107 CB LEU A 8 13.928 -1.358 3.497 1.00 0.00 C ATOM 108 CG LEU A 8 14.988 -2.467 3.316 1.00 0.00 C ATOM 109 CD1 LEU A 8 15.801 -2.622 4.605 1.00 0.00 C ATOM 110 CD2 LEU A 8 14.361 -3.822 2.956 1.00 0.00 C ATOM 0 H LEU A 8 14.948 -0.269 1.492 1.00 0.00 H new ATOM 0 HA LEU A 8 12.728 -1.983 1.874 1.00 0.00 H new ATOM 0 HB2 LEU A 8 14.423 -0.451 3.845 1.00 0.00 H new ATOM 0 HB3 LEU A 8 13.231 -1.661 4.278 1.00 0.00 H new ATOM 0 HG LEU A 8 15.631 -2.164 2.490 1.00 0.00 H new ATOM 0 HD11 LEU A 8 16.547 -3.405 4.472 1.00 0.00 H new ATOM 0 HD12 LEU A 8 16.300 -1.681 4.836 1.00 0.00 H new ATOM 0 HD13 LEU A 8 15.135 -2.890 5.425 1.00 0.00 H new ATOM 0 HD21 LEU A 8 15.148 -4.567 2.840 1.00 0.00 H new ATOM 0 HD22 LEU A 8 13.682 -4.132 3.751 1.00 0.00 H new ATOM 0 HD23 LEU A 8 13.807 -3.730 2.022 1.00 0.00 H new ATOM 122 N LYS A 9 12.259 1.241 2.586 1.00 0.00 N ATOM 123 CA LYS A 9 11.268 2.292 2.813 1.00 0.00 C ATOM 124 C LYS A 9 10.312 2.312 1.627 1.00 0.00 C ATOM 125 O LYS A 9 9.105 2.308 1.829 1.00 0.00 O ATOM 126 CB LYS A 9 11.971 3.655 2.989 1.00 0.00 C ATOM 127 CG LYS A 9 11.137 4.714 3.737 1.00 0.00 C ATOM 128 CD LYS A 9 11.637 4.881 5.183 1.00 0.00 C ATOM 129 CE LYS A 9 10.968 6.035 5.955 1.00 0.00 C ATOM 130 NZ LYS A 9 9.535 5.811 6.264 1.00 0.00 N ATOM 0 H LYS A 9 13.211 1.600 2.510 1.00 0.00 H new ATOM 0 HA LYS A 9 10.705 2.095 3.725 1.00 0.00 H new ATOM 0 HB2 LYS A 9 12.906 3.500 3.528 1.00 0.00 H new ATOM 0 HB3 LYS A 9 12.231 4.045 2.005 1.00 0.00 H new ATOM 0 HG2 LYS A 9 11.198 5.668 3.214 1.00 0.00 H new ATOM 0 HG3 LYS A 9 10.087 4.420 3.742 1.00 0.00 H new ATOM 0 HD2 LYS A 9 11.466 3.950 5.724 1.00 0.00 H new ATOM 0 HD3 LYS A 9 12.714 5.047 5.166 1.00 0.00 H new ATOM 0 HE2 LYS A 9 11.508 6.194 6.888 1.00 0.00 H new ATOM 0 HE3 LYS A 9 11.063 6.951 5.371 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 9.160 6.630 6.783 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 9.004 5.689 5.378 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 9.435 4.956 6.848 1.00 0.00 H new ATOM 144 N ARG A 10 10.828 2.295 0.396 1.00 0.00 N ATOM 145 CA ARG A 10 10.072 2.294 -0.843 1.00 0.00 C ATOM 146 C ARG A 10 9.102 1.119 -0.898 1.00 0.00 C ATOM 147 O ARG A 10 7.993 1.308 -1.399 1.00 0.00 O ATOM 148 CB ARG A 10 11.104 2.246 -1.982 1.00 0.00 C ATOM 149 CG ARG A 10 10.550 2.143 -3.399 1.00 0.00 C ATOM 150 CD ARG A 10 9.737 3.376 -3.783 1.00 0.00 C ATOM 151 NE ARG A 10 8.291 3.189 -3.539 1.00 0.00 N ATOM 152 CZ ARG A 10 7.269 3.831 -4.124 1.00 0.00 C ATOM 153 NH1 ARG A 10 7.486 4.740 -5.073 1.00 0.00 N ATOM 154 NH2 ARG A 10 6.024 3.554 -3.741 1.00 0.00 N ATOM 0 H ARG A 10 11.835 2.281 0.236 1.00 0.00 H new ATOM 0 HA ARG A 10 9.453 3.187 -0.929 1.00 0.00 H new ATOM 0 HB2 ARG A 10 11.721 3.143 -1.921 1.00 0.00 H new ATOM 0 HB3 ARG A 10 11.762 1.394 -1.810 1.00 0.00 H new ATOM 0 HG2 ARG A 10 11.373 2.017 -4.102 1.00 0.00 H new ATOM 0 HG3 ARG A 10 9.923 1.255 -3.480 1.00 0.00 H new ATOM 0 HD2 ARG A 10 10.092 4.235 -3.214 1.00 0.00 H new ATOM 0 HD3 ARG A 10 9.900 3.603 -4.837 1.00 0.00 H new ATOM 0 HE ARG A 10 8.040 2.488 -2.842 1.00 0.00 H new ATOM 0 HH11 ARG A 10 8.439 4.956 -5.364 1.00 0.00 H new ATOM 0 HH12 ARG A 10 6.699 5.220 -5.509 1.00 0.00 H new ATOM 0 HH21 ARG A 10 5.857 2.861 -3.011 1.00 0.00 H new ATOM 0 HH22 ARG A 10 5.237 4.035 -4.177 1.00 0.00 H new ATOM 168 N LEU A 11 9.493 -0.067 -0.425 1.00 0.00 N ATOM 169 CA LEU A 11 8.642 -1.248 -0.439 1.00 0.00 C ATOM 170 C LEU A 11 7.556 -1.051 0.601 1.00 0.00 C ATOM 171 O LEU A 11 6.391 -1.309 0.330 1.00 0.00 O ATOM 172 CB LEU A 11 9.460 -2.520 -0.147 1.00 0.00 C ATOM 173 CG LEU A 11 10.329 -2.978 -1.336 1.00 0.00 C ATOM 174 CD1 LEU A 11 11.358 -4.003 -0.845 1.00 0.00 C ATOM 175 CD2 LEU A 11 9.481 -3.599 -2.453 1.00 0.00 C ATOM 0 H LEU A 11 10.415 -0.230 -0.020 1.00 0.00 H new ATOM 0 HA LEU A 11 8.197 -1.377 -1.426 1.00 0.00 H new ATOM 0 HB2 LEU A 11 10.103 -2.339 0.715 1.00 0.00 H new ATOM 0 HB3 LEU A 11 8.779 -3.326 0.127 1.00 0.00 H new ATOM 0 HG LEU A 11 10.831 -2.102 -1.746 1.00 0.00 H new ATOM 0 HD11 LEU A 11 11.975 -4.329 -1.683 1.00 0.00 H new ATOM 0 HD12 LEU A 11 11.991 -3.547 -0.084 1.00 0.00 H new ATOM 0 HD13 LEU A 11 10.841 -4.862 -0.419 1.00 0.00 H new ATOM 0 HD21 LEU A 11 10.129 -3.909 -3.273 1.00 0.00 H new ATOM 0 HD22 LEU A 11 8.947 -4.466 -2.065 1.00 0.00 H new ATOM 0 HD23 LEU A 11 8.763 -2.864 -2.817 1.00 0.00 H new ATOM 187 N LYS A 12 7.929 -0.607 1.805 1.00 0.00 N ATOM 188 CA LYS A 12 6.947 -0.369 2.863 1.00 0.00 C ATOM 189 C LYS A 12 5.944 0.705 2.425 1.00 0.00 C ATOM 190 O LYS A 12 4.761 0.567 2.699 1.00 0.00 O ATOM 191 CB LYS A 12 7.662 0.002 4.173 1.00 0.00 C ATOM 192 CG LYS A 12 7.769 -1.151 5.190 1.00 0.00 C ATOM 193 CD LYS A 12 8.694 -2.314 4.789 1.00 0.00 C ATOM 194 CE LYS A 12 8.013 -3.329 3.858 1.00 0.00 C ATOM 195 NZ LYS A 12 8.940 -4.394 3.413 1.00 0.00 N ATOM 0 H LYS A 12 8.894 -0.407 2.068 1.00 0.00 H new ATOM 0 HA LYS A 12 6.382 -1.283 3.047 1.00 0.00 H new ATOM 0 HB2 LYS A 12 8.666 0.356 3.937 1.00 0.00 H new ATOM 0 HB3 LYS A 12 7.132 0.833 4.639 1.00 0.00 H new ATOM 0 HG2 LYS A 12 8.120 -0.743 6.138 1.00 0.00 H new ATOM 0 HG3 LYS A 12 6.770 -1.550 5.365 1.00 0.00 H new ATOM 0 HD2 LYS A 12 9.579 -1.913 4.295 1.00 0.00 H new ATOM 0 HD3 LYS A 12 9.035 -2.826 5.689 1.00 0.00 H new ATOM 0 HE2 LYS A 12 7.166 -3.780 4.374 1.00 0.00 H new ATOM 0 HE3 LYS A 12 7.615 -2.809 2.986 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 8.436 -5.054 2.787 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 9.736 -3.968 2.897 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 9.300 -4.909 4.242 1.00 0.00 H new ATOM 209 N LEU A 13 6.396 1.744 1.724 1.00 0.00 N ATOM 210 CA LEU A 13 5.565 2.836 1.230 1.00 0.00 C ATOM 211 C LEU A 13 4.604 2.303 0.173 1.00 0.00 C ATOM 212 O LEU A 13 3.443 2.688 0.158 1.00 0.00 O ATOM 213 CB LEU A 13 6.457 3.952 0.658 1.00 0.00 C ATOM 214 CG LEU A 13 5.673 5.139 0.059 1.00 0.00 C ATOM 215 CD1 LEU A 13 4.849 5.880 1.118 1.00 0.00 C ATOM 216 CD2 LEU A 13 6.666 6.111 -0.587 1.00 0.00 C ATOM 0 H LEU A 13 7.380 1.850 1.478 1.00 0.00 H new ATOM 0 HA LEU A 13 4.980 3.256 2.048 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.109 4.323 1.449 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.101 3.529 -0.113 1.00 0.00 H new ATOM 0 HG LEU A 13 4.976 4.746 -0.682 1.00 0.00 H new ATOM 0 HD11 LEU A 13 4.315 6.707 0.650 1.00 0.00 H new ATOM 0 HD12 LEU A 13 4.132 5.193 1.568 1.00 0.00 H new ATOM 0 HD13 LEU A 13 5.513 6.268 1.890 1.00 0.00 H new ATOM 0 HD21 LEU A 13 6.124 6.955 -1.014 1.00 0.00 H new ATOM 0 HD22 LEU A 13 7.364 6.473 0.168 1.00 0.00 H new ATOM 0 HD23 LEU A 13 7.217 5.598 -1.375 1.00 0.00 H new ATOM 228 N LEU A 14 5.095 1.458 -0.739 1.00 0.00 N ATOM 229 CA LEU A 14 4.273 0.864 -1.787 1.00 0.00 C ATOM 230 C LEU A 14 3.164 0.041 -1.133 1.00 0.00 C ATOM 231 O LEU A 14 2.006 0.177 -1.513 1.00 0.00 O ATOM 232 CB LEU A 14 5.166 0.029 -2.720 1.00 0.00 C ATOM 233 CG LEU A 14 4.445 -0.521 -3.969 1.00 0.00 C ATOM 234 CD1 LEU A 14 5.488 -0.695 -5.080 1.00 0.00 C ATOM 235 CD2 LEU A 14 3.755 -1.871 -3.729 1.00 0.00 C ATOM 0 H LEU A 14 6.073 1.170 -0.768 1.00 0.00 H new ATOM 0 HA LEU A 14 3.798 1.630 -2.400 1.00 0.00 H new ATOM 0 HB2 LEU A 14 6.008 0.642 -3.042 1.00 0.00 H new ATOM 0 HB3 LEU A 14 5.578 -0.807 -2.156 1.00 0.00 H new ATOM 0 HG LEU A 14 3.665 0.191 -4.239 1.00 0.00 H new ATOM 0 HD11 LEU A 14 5.004 -1.083 -5.976 1.00 0.00 H new ATOM 0 HD12 LEU A 14 5.946 0.269 -5.304 1.00 0.00 H new ATOM 0 HD13 LEU A 14 6.257 -1.394 -4.751 1.00 0.00 H new ATOM 0 HD21 LEU A 14 3.268 -2.199 -4.647 1.00 0.00 H new ATOM 0 HD22 LEU A 14 4.497 -2.610 -3.427 1.00 0.00 H new ATOM 0 HD23 LEU A 14 3.009 -1.763 -2.941 1.00 0.00 H new ATOM 247 N LEU A 15 3.522 -0.779 -0.140 1.00 0.00 N ATOM 248 CA LEU A 15 2.561 -1.616 0.573 1.00 0.00 C ATOM 249 C LEU A 15 1.551 -0.751 1.324 1.00 0.00 C ATOM 250 O LEU A 15 0.372 -1.077 1.321 1.00 0.00 O ATOM 251 CB LEU A 15 3.283 -2.577 1.531 1.00 0.00 C ATOM 252 CG LEU A 15 4.023 -3.715 0.801 1.00 0.00 C ATOM 253 CD1 LEU A 15 5.022 -4.379 1.757 1.00 0.00 C ATOM 254 CD2 LEU A 15 3.060 -4.775 0.253 1.00 0.00 C ATOM 0 H LEU A 15 4.482 -0.879 0.189 1.00 0.00 H new ATOM 0 HA LEU A 15 2.017 -2.215 -0.157 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.997 -2.014 2.131 1.00 0.00 H new ATOM 0 HB3 LEU A 15 2.557 -3.007 2.220 1.00 0.00 H new ATOM 0 HG LEU A 15 4.547 -3.273 -0.047 1.00 0.00 H new ATOM 0 HD11 LEU A 15 5.543 -5.183 1.238 1.00 0.00 H new ATOM 0 HD12 LEU A 15 5.745 -3.639 2.099 1.00 0.00 H new ATOM 0 HD13 LEU A 15 4.488 -4.788 2.615 1.00 0.00 H new ATOM 0 HD21 LEU A 15 3.628 -5.556 -0.253 1.00 0.00 H new ATOM 0 HD22 LEU A 15 2.494 -5.213 1.076 1.00 0.00 H new ATOM 0 HD23 LEU A 15 2.372 -4.311 -0.454 1.00 0.00 H new ATOM 266 N LEU A 16 1.991 0.350 1.942 1.00 0.00 N ATOM 267 CA LEU A 16 1.111 1.255 2.674 1.00 0.00 C ATOM 268 C LEU A 16 0.079 1.857 1.723 1.00 0.00 C ATOM 269 O LEU A 16 -1.101 1.880 2.052 1.00 0.00 O ATOM 270 CB LEU A 16 1.934 2.350 3.374 1.00 0.00 C ATOM 271 CG LEU A 16 1.078 3.401 4.113 1.00 0.00 C ATOM 272 CD1 LEU A 16 0.230 2.784 5.233 1.00 0.00 C ATOM 273 CD2 LEU A 16 2.008 4.465 4.711 1.00 0.00 C ATOM 0 H LEU A 16 2.970 0.636 1.946 1.00 0.00 H new ATOM 0 HA LEU A 16 0.579 0.696 3.444 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.612 1.881 4.088 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.552 2.856 2.632 1.00 0.00 H new ATOM 0 HG LEU A 16 0.392 3.841 3.389 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.353 3.565 5.721 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -0.444 2.039 4.811 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.884 2.309 5.965 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.414 5.214 5.236 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.698 3.993 5.410 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.573 4.945 3.912 1.00 0.00 H new ATOM 285 N LEU A 17 0.506 2.341 0.551 1.00 0.00 N ATOM 286 CA LEU A 17 -0.402 2.922 -0.425 1.00 0.00 C ATOM 287 C LEU A 17 -1.389 1.872 -0.921 1.00 0.00 C ATOM 288 O LEU A 17 -2.569 2.178 -1.058 1.00 0.00 O ATOM 289 CB LEU A 17 0.359 3.569 -1.600 1.00 0.00 C ATOM 290 CG LEU A 17 0.552 5.094 -1.487 1.00 0.00 C ATOM 291 CD1 LEU A 17 -0.777 5.856 -1.563 1.00 0.00 C ATOM 292 CD2 LEU A 17 1.319 5.504 -0.224 1.00 0.00 C ATOM 0 H LEU A 17 1.484 2.338 0.261 1.00 0.00 H new ATOM 0 HA LEU A 17 -0.961 3.717 0.069 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.339 3.099 -1.682 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -0.177 3.353 -2.524 1.00 0.00 H new ATOM 0 HG LEU A 17 1.157 5.371 -2.350 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.588 6.926 -1.479 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -1.262 5.647 -2.516 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -1.426 5.537 -0.748 1.00 0.00 H new ATOM 0 HD21 LEU A 17 1.425 6.589 -0.198 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.772 5.172 0.658 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.307 5.043 -0.233 1.00 0.00 H new ATOM 304 N LEU A 18 -0.924 0.648 -1.193 1.00 0.00 N ATOM 305 CA LEU A 18 -1.768 -0.437 -1.649 1.00 0.00 C ATOM 306 C LEU A 18 -2.828 -0.703 -0.577 1.00 0.00 C ATOM 307 O LEU A 18 -4.005 -0.810 -0.902 1.00 0.00 O ATOM 308 CB LEU A 18 -0.882 -1.657 -1.949 1.00 0.00 C ATOM 309 CG LEU A 18 -1.675 -2.951 -2.185 1.00 0.00 C ATOM 310 CD1 LEU A 18 -2.609 -2.861 -3.398 1.00 0.00 C ATOM 311 CD2 LEU A 18 -0.697 -4.115 -2.379 1.00 0.00 C ATOM 0 H LEU A 18 0.059 0.391 -1.099 1.00 0.00 H new ATOM 0 HA LEU A 18 -2.293 -0.191 -2.572 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.275 -1.447 -2.830 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.194 -1.809 -1.117 1.00 0.00 H new ATOM 0 HG LEU A 18 -2.301 -3.114 -1.308 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -3.144 -3.804 -3.516 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -3.326 -2.054 -3.246 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.022 -2.661 -4.295 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -1.256 -5.036 -2.547 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -0.060 -3.915 -3.240 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -0.079 -4.223 -1.488 1.00 0.00 H new ATOM 323 N LEU A 19 -2.417 -0.791 0.692 1.00 0.00 N ATOM 324 CA LEU A 19 -3.310 -1.022 1.820 1.00 0.00 C ATOM 325 C LEU A 19 -4.331 0.108 1.931 1.00 0.00 C ATOM 326 O LEU A 19 -5.497 -0.169 2.188 1.00 0.00 O ATOM 327 CB LEU A 19 -2.504 -1.229 3.098 1.00 0.00 C ATOM 328 CG LEU A 19 -3.351 -1.487 4.366 1.00 0.00 C ATOM 329 CD1 LEU A 19 -2.568 -2.393 5.326 1.00 0.00 C ATOM 330 CD2 LEU A 19 -3.705 -0.198 5.126 1.00 0.00 C ATOM 0 H LEU A 19 -1.438 -0.702 0.963 1.00 0.00 H new ATOM 0 HA LEU A 19 -3.878 -1.938 1.656 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -1.829 -2.072 2.952 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -1.884 -0.349 3.266 1.00 0.00 H new ATOM 0 HG LEU A 19 -4.278 -1.952 4.030 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -3.163 -2.576 6.221 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -2.350 -3.341 4.835 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -1.634 -1.906 5.605 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -4.300 -0.446 6.005 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -2.789 0.304 5.437 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -4.278 0.463 4.475 1.00 0.00 H new ATOM 342 N LEU A 20 -3.917 1.363 1.731 1.00 0.00 N ATOM 343 CA LEU A 20 -4.816 2.509 1.805 1.00 0.00 C ATOM 344 C LEU A 20 -5.897 2.391 0.732 1.00 0.00 C ATOM 345 O LEU A 20 -7.074 2.549 1.042 1.00 0.00 O ATOM 346 CB LEU A 20 -4.023 3.821 1.678 1.00 0.00 C ATOM 347 CG LEU A 20 -4.909 5.084 1.704 1.00 0.00 C ATOM 348 CD1 LEU A 20 -5.694 5.225 3.015 1.00 0.00 C ATOM 349 CD2 LEU A 20 -4.025 6.322 1.515 1.00 0.00 C ATOM 0 H LEU A 20 -2.951 1.608 1.514 1.00 0.00 H new ATOM 0 HA LEU A 20 -5.309 2.521 2.777 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -3.299 3.878 2.491 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -3.456 3.804 0.747 1.00 0.00 H new ATOM 0 HG LEU A 20 -5.633 4.992 0.895 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -6.301 6.130 2.980 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -6.342 4.358 3.146 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -4.998 5.287 3.851 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -4.645 7.218 1.532 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -3.292 6.372 2.320 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -3.508 6.257 0.558 1.00 0.00 H new ATOM 361 N ILE A 21 -5.516 2.122 -0.519 1.00 0.00 N ATOM 362 CA ILE A 21 -6.472 1.979 -1.616 1.00 0.00 C ATOM 363 C ILE A 21 -7.374 0.764 -1.351 1.00 0.00 C ATOM 364 O ILE A 21 -8.571 0.836 -1.618 1.00 0.00 O ATOM 365 CB ILE A 21 -5.720 1.921 -2.967 1.00 0.00 C ATOM 366 CG1 ILE A 21 -4.965 3.238 -3.278 1.00 0.00 C ATOM 367 CG2 ILE A 21 -6.644 1.565 -4.146 1.00 0.00 C ATOM 368 CD1 ILE A 21 -5.838 4.493 -3.431 1.00 0.00 C ATOM 0 H ILE A 21 -4.543 1.998 -0.797 1.00 0.00 H new ATOM 0 HA ILE A 21 -7.129 2.847 -1.675 1.00 0.00 H new ATOM 0 HB ILE A 21 -4.989 1.120 -2.853 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -4.243 3.417 -2.481 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -4.397 3.100 -4.198 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -6.063 1.538 -5.068 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -7.095 0.588 -3.973 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -7.429 2.316 -4.233 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -5.204 5.353 -3.647 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -6.544 4.348 -4.249 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -6.387 4.670 -2.506 1.00 0.00 H new ATOM 380 N LEU A 22 -6.834 -0.333 -0.810 1.00 0.00 N ATOM 381 CA LEU A 22 -7.608 -1.532 -0.500 1.00 0.00 C ATOM 382 C LEU A 22 -8.687 -1.174 0.518 1.00 0.00 C ATOM 383 O LEU A 22 -9.852 -1.501 0.321 1.00 0.00 O ATOM 384 CB LEU A 22 -6.686 -2.634 0.041 1.00 0.00 C ATOM 385 CG LEU A 22 -7.417 -3.948 0.385 1.00 0.00 C ATOM 386 CD1 LEU A 22 -8.111 -4.574 -0.832 1.00 0.00 C ATOM 387 CD2 LEU A 22 -6.403 -4.946 0.955 1.00 0.00 C ATOM 0 H LEU A 22 -5.844 -0.411 -0.575 1.00 0.00 H new ATOM 0 HA LEU A 22 -8.083 -1.911 -1.405 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -5.913 -2.843 -0.699 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -6.181 -2.266 0.934 1.00 0.00 H new ATOM 0 HG LEU A 22 -8.191 -3.713 1.115 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -8.609 -5.496 -0.532 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -8.848 -3.876 -1.230 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -7.370 -4.795 -1.600 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -6.910 -5.879 1.202 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -5.627 -5.139 0.214 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -5.950 -4.530 1.855 1.00 0.00 H new ATOM 399 N LEU A 23 -8.289 -0.493 1.595 1.00 0.00 N ATOM 400 CA LEU A 23 -9.165 -0.044 2.667 1.00 0.00 C ATOM 401 C LEU A 23 -10.248 0.877 2.104 1.00 0.00 C ATOM 402 O LEU A 23 -11.401 0.783 2.513 1.00 0.00 O ATOM 403 CB LEU A 23 -8.307 0.630 3.753 1.00 0.00 C ATOM 404 CG LEU A 23 -9.116 1.055 4.992 1.00 0.00 C ATOM 405 CD1 LEU A 23 -8.248 0.926 6.252 1.00 0.00 C ATOM 406 CD2 LEU A 23 -9.618 2.505 4.910 1.00 0.00 C ATOM 0 H LEU A 23 -7.314 -0.233 1.745 1.00 0.00 H new ATOM 0 HA LEU A 23 -9.684 -0.885 3.126 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -7.518 -0.056 4.061 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -7.819 1.507 3.328 1.00 0.00 H new ATOM 0 HG LEU A 23 -9.982 0.394 5.035 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -8.827 1.228 7.125 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -7.928 -0.109 6.369 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -7.372 1.568 6.158 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -10.181 2.747 5.811 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -8.767 3.180 4.822 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -10.263 2.618 4.038 1.00 0.00 H new ATOM 418 N LEU A 24 -9.892 1.750 1.158 1.00 0.00 N ATOM 419 CA LEU A 24 -10.816 2.675 0.514 1.00 0.00 C ATOM 420 C LEU A 24 -11.892 1.859 -0.207 1.00 0.00 C ATOM 421 O LEU A 24 -13.083 2.051 0.027 1.00 0.00 O ATOM 422 CB LEU A 24 -10.024 3.581 -0.452 1.00 0.00 C ATOM 423 CG LEU A 24 -10.695 4.924 -0.783 1.00 0.00 C ATOM 424 CD1 LEU A 24 -9.704 5.789 -1.576 1.00 0.00 C ATOM 425 CD2 LEU A 24 -11.987 4.792 -1.596 1.00 0.00 C ATOM 0 H LEU A 24 -8.935 1.832 0.815 1.00 0.00 H new ATOM 0 HA LEU A 24 -11.309 3.320 1.241 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -9.044 3.779 -0.018 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -9.857 3.037 -1.382 1.00 0.00 H new ATOM 0 HG LEU A 24 -10.968 5.378 0.169 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -10.168 6.745 -1.817 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -8.810 5.960 -0.976 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -9.430 5.276 -2.498 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -12.399 5.783 -1.788 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -11.772 4.298 -2.544 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -12.711 4.201 -1.035 1.00 0.00 H new ATOM 437 N ILE A 25 -11.470 0.925 -1.063 1.00 0.00 N ATOM 438 CA ILE A 25 -12.365 0.067 -1.837 1.00 0.00 C ATOM 439 C ILE A 25 -13.197 -0.827 -0.916 1.00 0.00 C ATOM 440 O ILE A 25 -14.342 -1.132 -1.248 1.00 0.00 O ATOM 441 CB ILE A 25 -11.552 -0.703 -2.910 1.00 0.00 C ATOM 442 CG1 ILE A 25 -10.947 0.288 -3.937 1.00 0.00 C ATOM 443 CG2 ILE A 25 -12.403 -1.753 -3.652 1.00 0.00 C ATOM 444 CD1 ILE A 25 -9.855 -0.330 -4.819 1.00 0.00 C ATOM 0 H ILE A 25 -10.482 0.742 -1.239 1.00 0.00 H new ATOM 0 HA ILE A 25 -13.092 0.673 -2.377 1.00 0.00 H new ATOM 0 HB ILE A 25 -10.756 -1.231 -2.385 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -11.745 0.669 -4.575 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -10.531 1.142 -3.403 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -11.787 -2.264 -4.392 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -12.789 -2.480 -2.937 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -13.236 -1.259 -4.152 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -9.479 0.422 -5.513 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -9.038 -0.686 -4.191 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -10.271 -1.166 -5.381 1.00 0.00 H new