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= -0.0519 X(o=-0.052,f=-0.052) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 166:sc= -0.103 (180deg=-0.675) USER MOD ----------------------------------------------------------------- ATOM 56 N PRO A 5 18.425 2.010 2.898 1.00 0.00 N ATOM 57 CA PRO A 5 17.144 2.105 3.593 1.00 0.00 C ATOM 58 C PRO A 5 16.040 2.694 2.711 1.00 0.00 C ATOM 59 O PRO A 5 14.865 2.409 2.933 1.00 0.00 O ATOM 60 CB PRO A 5 17.408 2.932 4.857 1.00 0.00 C ATOM 61 CG PRO A 5 18.693 3.697 4.541 1.00 0.00 C ATOM 62 CD PRO A 5 19.452 2.743 3.622 1.00 0.00 C ATOM 0 HA PRO A 5 16.766 1.117 3.855 1.00 0.00 H new ATOM 0 HB2 PRO A 5 16.582 3.611 5.069 1.00 0.00 H new ATOM 0 HB3 PRO A 5 17.529 2.294 5.733 1.00 0.00 H new ATOM 0 HG2 PRO A 5 18.485 4.648 4.050 1.00 0.00 H new ATOM 0 HG3 PRO A 5 19.260 3.922 5.444 1.00 0.00 H new ATOM 0 HD2 PRO A 5 20.102 3.289 2.938 1.00 0.00 H new ATOM 0 HD3 PRO A 5 20.088 2.068 4.195 1.00 0.00 H new ATOM 70 N VAL A 6 16.387 3.479 1.687 1.00 0.00 N ATOM 71 CA VAL A 6 15.423 4.079 0.771 1.00 0.00 C ATOM 72 C VAL A 6 14.666 2.967 0.022 1.00 0.00 C ATOM 73 O VAL A 6 13.473 3.118 -0.250 1.00 0.00 O ATOM 74 CB VAL A 6 16.151 5.050 -0.189 1.00 0.00 C ATOM 75 CG1 VAL A 6 15.160 5.832 -1.063 1.00 0.00 C ATOM 76 CG2 VAL A 6 17.020 6.067 0.575 1.00 0.00 C ATOM 0 H VAL A 6 17.355 3.716 1.472 1.00 0.00 H new ATOM 0 HA VAL A 6 14.686 4.662 1.323 1.00 0.00 H new ATOM 0 HB VAL A 6 16.786 4.426 -0.818 1.00 0.00 H new ATOM 0 HG11 VAL A 6 15.709 6.503 -1.724 1.00 0.00 H new ATOM 0 HG12 VAL A 6 14.573 5.135 -1.660 1.00 0.00 H new ATOM 0 HG13 VAL A 6 14.494 6.414 -0.426 1.00 0.00 H new ATOM 0 HG21 VAL A 6 17.514 6.730 -0.135 1.00 0.00 H new ATOM 0 HG22 VAL A 6 16.390 6.655 1.243 1.00 0.00 H new ATOM 0 HG23 VAL A 6 17.772 5.537 1.159 1.00 0.00 H new ATOM 86 N HIS A 7 15.330 1.847 -0.303 1.00 0.00 N ATOM 87 CA HIS A 7 14.697 0.732 -0.998 1.00 0.00 C ATOM 88 C HIS A 7 13.616 0.155 -0.085 1.00 0.00 C ATOM 89 O HIS A 7 12.466 0.005 -0.497 1.00 0.00 O ATOM 90 CB HIS A 7 15.725 -0.345 -1.382 1.00 0.00 C ATOM 91 CG HIS A 7 16.986 0.151 -2.049 1.00 0.00 C ATOM 92 ND1 HIS A 7 17.114 1.158 -2.985 1.00 0.00 N ATOM 93 CD2 HIS A 7 18.232 -0.365 -1.827 1.00 0.00 C ATOM 94 CE1 HIS A 7 18.419 1.250 -3.303 1.00 0.00 C ATOM 95 NE2 HIS A 7 19.140 0.361 -2.599 1.00 0.00 N ATOM 0 H HIS A 7 16.316 1.696 -0.090 1.00 0.00 H new ATOM 0 HA HIS A 7 14.251 1.086 -1.928 1.00 0.00 H new ATOM 0 HB2 HIS A 7 16.005 -0.890 -0.480 1.00 0.00 H new ATOM 0 HB3 HIS A 7 15.242 -1.059 -2.049 1.00 0.00 H new ATOM 0 HD2 HIS A 7 18.471 -1.189 -1.171 1.00 0.00 H new ATOM 0 HE1 HIS A 7 18.829 1.942 -4.024 1.00 0.00 H new ATOM 0 HE2 HIS A 7 20.153 0.240 -2.624 1.00 0.00 H new ATOM 103 N LEU A 8 13.976 -0.125 1.174 1.00 0.00 N ATOM 104 CA LEU A 8 13.057 -0.665 2.169 1.00 0.00 C ATOM 105 C LEU A 8 11.905 0.321 2.362 1.00 0.00 C ATOM 106 O LEU A 8 10.752 -0.098 2.449 1.00 0.00 O ATOM 107 CB LEU A 8 13.768 -0.941 3.510 1.00 0.00 C ATOM 108 CG LEU A 8 14.646 -2.208 3.591 1.00 0.00 C ATOM 109 CD1 LEU A 8 13.842 -3.487 3.326 1.00 0.00 C ATOM 110 CD2 LEU A 8 15.868 -2.163 2.666 1.00 0.00 C ATOM 0 H LEU A 8 14.922 0.020 1.528 1.00 0.00 H new ATOM 0 HA LEU A 8 12.672 -1.620 1.812 1.00 0.00 H new ATOM 0 HB2 LEU A 8 14.394 -0.080 3.745 1.00 0.00 H new ATOM 0 HB3 LEU A 8 13.008 -1.005 4.289 1.00 0.00 H new ATOM 0 HG LEU A 8 15.013 -2.228 4.617 1.00 0.00 H new ATOM 0 HD11 LEU A 8 14.502 -4.352 3.394 1.00 0.00 H new ATOM 0 HD12 LEU A 8 13.048 -3.578 4.067 1.00 0.00 H new ATOM 0 HD13 LEU A 8 13.404 -3.442 2.329 1.00 0.00 H new ATOM 0 HD21 LEU A 8 16.440 -3.085 2.774 1.00 0.00 H new ATOM 0 HD22 LEU A 8 15.538 -2.060 1.632 1.00 0.00 H new ATOM 0 HD23 LEU A 8 16.496 -1.313 2.933 1.00 0.00 H new ATOM 122 N LYS A 9 12.189 1.630 2.380 1.00 0.00 N ATOM 123 CA LYS A 9 11.181 2.670 2.540 1.00 0.00 C ATOM 124 C LYS A 9 10.169 2.548 1.407 1.00 0.00 C ATOM 125 O LYS A 9 8.977 2.487 1.691 1.00 0.00 O ATOM 126 CB LYS A 9 11.842 4.064 2.592 1.00 0.00 C ATOM 127 CG LYS A 9 11.010 5.127 3.331 1.00 0.00 C ATOM 128 CD LYS A 9 11.132 4.987 4.860 1.00 0.00 C ATOM 129 CE LYS A 9 10.511 6.164 5.634 1.00 0.00 C ATOM 130 NZ LYS A 9 9.033 6.231 5.533 1.00 0.00 N ATOM 0 H LYS A 9 13.137 1.994 2.282 1.00 0.00 H new ATOM 0 HA LYS A 9 10.655 2.544 3.486 1.00 0.00 H new ATOM 0 HB2 LYS A 9 12.813 3.976 3.078 1.00 0.00 H new ATOM 0 HB3 LYS A 9 12.026 4.405 1.573 1.00 0.00 H new ATOM 0 HG2 LYS A 9 11.340 6.121 3.029 1.00 0.00 H new ATOM 0 HG3 LYS A 9 9.963 5.037 3.040 1.00 0.00 H new ATOM 0 HD2 LYS A 9 10.649 4.061 5.172 1.00 0.00 H new ATOM 0 HD3 LYS A 9 12.185 4.902 5.127 1.00 0.00 H new ATOM 0 HE2 LYS A 9 10.791 6.085 6.684 1.00 0.00 H new ATOM 0 HE3 LYS A 9 10.934 7.096 5.261 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 8.684 7.046 6.077 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 8.758 6.337 4.536 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 8.619 5.357 5.915 1.00 0.00 H new ATOM 144 N ARG A 10 10.602 2.483 0.143 1.00 0.00 N ATOM 145 CA ARG A 10 9.697 2.351 -0.992 1.00 0.00 C ATOM 146 C ARG A 10 8.929 1.029 -0.935 1.00 0.00 C ATOM 147 O ARG A 10 7.770 1.003 -1.336 1.00 0.00 O ATOM 148 CB ARG A 10 10.518 2.475 -2.287 1.00 0.00 C ATOM 149 CG ARG A 10 9.644 2.469 -3.551 1.00 0.00 C ATOM 150 CD ARG A 10 10.494 2.650 -4.819 1.00 0.00 C ATOM 151 NE ARG A 10 10.136 3.881 -5.553 1.00 0.00 N ATOM 152 CZ ARG A 10 10.014 4.034 -6.884 1.00 0.00 C ATOM 153 NH1 ARG A 10 10.242 3.018 -7.717 1.00 0.00 N ATOM 154 NH2 ARG A 10 9.661 5.217 -7.383 1.00 0.00 N ATOM 0 H ARG A 10 11.588 2.521 -0.116 1.00 0.00 H new ATOM 0 HA ARG A 10 8.950 3.144 -0.962 1.00 0.00 H new ATOM 0 HB2 ARG A 10 11.098 3.397 -2.257 1.00 0.00 H new ATOM 0 HB3 ARG A 10 11.231 1.652 -2.340 1.00 0.00 H new ATOM 0 HG2 ARG A 10 9.094 1.530 -3.611 1.00 0.00 H new ATOM 0 HG3 ARG A 10 8.905 3.268 -3.489 1.00 0.00 H new ATOM 0 HD2 ARG A 10 11.549 2.684 -4.547 1.00 0.00 H new ATOM 0 HD3 ARG A 10 10.361 1.787 -5.471 1.00 0.00 H new ATOM 0 HE ARG A 10 9.961 4.710 -4.985 1.00 0.00 H new ATOM 0 HH11 ARG A 10 10.514 2.107 -7.348 1.00 0.00 H new ATOM 0 HH12 ARG A 10 10.145 3.152 -8.723 1.00 0.00 H new ATOM 0 HH21 ARG A 10 9.484 6.002 -6.757 1.00 0.00 H new ATOM 0 HH22 ARG A 10 9.567 5.338 -8.391 1.00 0.00 H new ATOM 168 N LEU A 11 9.535 -0.057 -0.449 1.00 0.00 N ATOM 169 CA LEU A 11 8.903 -1.371 -0.365 1.00 0.00 C ATOM 170 C LEU A 11 7.807 -1.345 0.692 1.00 0.00 C ATOM 171 O LEU A 11 6.831 -2.091 0.626 1.00 0.00 O ATOM 172 CB LEU A 11 9.978 -2.431 -0.057 1.00 0.00 C ATOM 173 CG LEU A 11 9.454 -3.875 0.063 1.00 0.00 C ATOM 174 CD1 LEU A 11 8.790 -4.369 -1.226 1.00 0.00 C ATOM 175 CD2 LEU A 11 10.613 -4.803 0.436 1.00 0.00 C ATOM 0 H LEU A 11 10.493 -0.045 -0.098 1.00 0.00 H new ATOM 0 HA LEU A 11 8.436 -1.631 -1.315 1.00 0.00 H new ATOM 0 HB2 LEU A 11 10.734 -2.399 -0.842 1.00 0.00 H new ATOM 0 HB3 LEU A 11 10.475 -2.162 0.875 1.00 0.00 H new ATOM 0 HG LEU A 11 8.690 -3.885 0.841 1.00 0.00 H new ATOM 0 HD11 LEU A 11 8.439 -5.391 -1.086 1.00 0.00 H new ATOM 0 HD12 LEU A 11 7.945 -3.725 -1.470 1.00 0.00 H new ATOM 0 HD13 LEU A 11 9.513 -4.342 -2.041 1.00 0.00 H new ATOM 0 HD21 LEU A 11 10.247 -5.826 0.522 1.00 0.00 H new ATOM 0 HD22 LEU A 11 11.380 -4.756 -0.337 1.00 0.00 H new ATOM 0 HD23 LEU A 11 11.039 -4.489 1.389 1.00 0.00 H new ATOM 187 N LYS A 12 7.981 -0.530 1.728 1.00 0.00 N ATOM 188 CA LYS A 12 6.989 -0.396 2.784 1.00 0.00 C ATOM 189 C LYS A 12 5.925 0.618 2.374 1.00 0.00 C ATOM 190 O LYS A 12 4.762 0.392 2.679 1.00 0.00 O ATOM 191 CB LYS A 12 7.678 -0.128 4.125 1.00 0.00 C ATOM 192 CG LYS A 12 7.841 -1.432 4.938 1.00 0.00 C ATOM 193 CD LYS A 12 8.730 -2.515 4.283 1.00 0.00 C ATOM 194 CE LYS A 12 8.037 -3.863 3.987 1.00 0.00 C ATOM 195 NZ LYS A 12 6.909 -3.788 3.023 1.00 0.00 N ATOM 0 H LYS A 12 8.809 0.052 1.857 1.00 0.00 H new ATOM 0 HA LYS A 12 6.446 -1.330 2.932 1.00 0.00 H new ATOM 0 HB2 LYS A 12 8.656 0.320 3.951 1.00 0.00 H new ATOM 0 HB3 LYS A 12 7.095 0.592 4.699 1.00 0.00 H new ATOM 0 HG2 LYS A 12 8.260 -1.183 5.913 1.00 0.00 H new ATOM 0 HG3 LYS A 12 6.852 -1.856 5.115 1.00 0.00 H new ATOM 0 HD2 LYS A 12 9.125 -2.118 3.348 1.00 0.00 H new ATOM 0 HD3 LYS A 12 9.583 -2.702 4.935 1.00 0.00 H new ATOM 0 HE2 LYS A 12 8.781 -4.560 3.600 1.00 0.00 H new ATOM 0 HE3 LYS A 12 7.668 -4.279 4.925 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 6.661 -4.746 2.704 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 6.085 -3.353 3.485 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 7.190 -3.212 2.204 1.00 0.00 H new ATOM 209 N LEU A 13 6.295 1.677 1.653 1.00 0.00 N ATOM 210 CA LEU A 13 5.370 2.700 1.177 1.00 0.00 C ATOM 211 C LEU A 13 4.399 2.044 0.206 1.00 0.00 C ATOM 212 O LEU A 13 3.199 2.240 0.336 1.00 0.00 O ATOM 213 CB LEU A 13 6.147 3.861 0.533 1.00 0.00 C ATOM 214 CG LEU A 13 5.251 5.031 0.061 1.00 0.00 C ATOM 215 CD1 LEU A 13 6.062 6.333 0.111 1.00 0.00 C ATOM 216 CD2 LEU A 13 4.732 4.858 -1.375 1.00 0.00 C ATOM 0 H LEU A 13 7.263 1.849 1.380 1.00 0.00 H new ATOM 0 HA LEU A 13 4.803 3.127 2.004 1.00 0.00 H new ATOM 0 HB2 LEU A 13 6.875 4.240 1.251 1.00 0.00 H new ATOM 0 HB3 LEU A 13 6.709 3.480 -0.320 1.00 0.00 H new ATOM 0 HG LEU A 13 4.390 5.054 0.729 1.00 0.00 H new ATOM 0 HD11 LEU A 13 5.438 7.163 -0.220 1.00 0.00 H new ATOM 0 HD12 LEU A 13 6.396 6.515 1.133 1.00 0.00 H new ATOM 0 HD13 LEU A 13 6.929 6.247 -0.544 1.00 0.00 H new ATOM 0 HD21 LEU A 13 4.111 5.713 -1.643 1.00 0.00 H new ATOM 0 HD22 LEU A 13 5.576 4.794 -2.062 1.00 0.00 H new ATOM 0 HD23 LEU A 13 4.140 3.945 -1.441 1.00 0.00 H new ATOM 228 N LEU A 14 4.910 1.241 -0.736 1.00 0.00 N ATOM 229 CA LEU A 14 4.094 0.540 -1.720 1.00 0.00 C ATOM 230 C LEU A 14 3.080 -0.355 -1.012 1.00 0.00 C ATOM 231 O LEU A 14 1.916 -0.374 -1.395 1.00 0.00 O ATOM 232 CB LEU A 14 5.017 -0.246 -2.667 1.00 0.00 C ATOM 233 CG LEU A 14 4.284 -0.957 -3.827 1.00 0.00 C ATOM 234 CD1 LEU A 14 5.235 -1.048 -5.028 1.00 0.00 C ATOM 235 CD2 LEU A 14 3.831 -2.381 -3.471 1.00 0.00 C ATOM 0 H LEU A 14 5.910 1.062 -0.832 1.00 0.00 H new ATOM 0 HA LEU A 14 3.524 1.249 -2.321 1.00 0.00 H new ATOM 0 HB2 LEU A 14 5.756 0.438 -3.085 1.00 0.00 H new ATOM 0 HB3 LEU A 14 5.563 -0.990 -2.088 1.00 0.00 H new ATOM 0 HG LEU A 14 3.393 -0.370 -4.050 1.00 0.00 H new ATOM 0 HD11 LEU A 14 4.730 -1.548 -5.855 1.00 0.00 H new ATOM 0 HD12 LEU A 14 5.529 -0.045 -5.336 1.00 0.00 H new ATOM 0 HD13 LEU A 14 6.122 -1.616 -4.748 1.00 0.00 H new ATOM 0 HD21 LEU A 14 3.323 -2.826 -4.327 1.00 0.00 H new ATOM 0 HD22 LEU A 14 4.700 -2.985 -3.211 1.00 0.00 H new ATOM 0 HD23 LEU A 14 3.148 -2.344 -2.623 1.00 0.00 H new ATOM 247 N LEU A 15 3.515 -1.089 0.019 1.00 0.00 N ATOM 248 CA LEU A 15 2.634 -1.972 0.773 1.00 0.00 C ATOM 249 C LEU A 15 1.550 -1.155 1.480 1.00 0.00 C ATOM 250 O LEU A 15 0.390 -1.551 1.464 1.00 0.00 O ATOM 251 CB LEU A 15 3.468 -2.807 1.758 1.00 0.00 C ATOM 252 CG LEU A 15 2.612 -3.699 2.676 1.00 0.00 C ATOM 253 CD1 LEU A 15 1.800 -4.741 1.898 1.00 0.00 C ATOM 254 CD2 LEU A 15 3.533 -4.418 3.672 1.00 0.00 C ATOM 0 H LEU A 15 4.481 -1.084 0.348 1.00 0.00 H new ATOM 0 HA LEU A 15 2.127 -2.661 0.097 1.00 0.00 H new ATOM 0 HB2 LEU A 15 4.161 -3.434 1.196 1.00 0.00 H new ATOM 0 HB3 LEU A 15 4.070 -2.137 2.372 1.00 0.00 H new ATOM 0 HG LEU A 15 1.901 -3.054 3.192 1.00 0.00 H new ATOM 0 HD11 LEU A 15 1.216 -5.342 2.595 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.129 -4.235 1.204 1.00 0.00 H new ATOM 0 HD13 LEU A 15 2.477 -5.388 1.341 1.00 0.00 H new ATOM 0 HD21 LEU A 15 2.936 -5.053 4.327 1.00 0.00 H new ATOM 0 HD22 LEU A 15 4.250 -5.032 3.127 1.00 0.00 H new ATOM 0 HD23 LEU A 15 4.068 -3.681 4.270 1.00 0.00 H new ATOM 266 N LEU A 16 1.921 -0.034 2.107 1.00 0.00 N ATOM 267 CA LEU A 16 0.970 0.827 2.802 1.00 0.00 C ATOM 268 C LEU A 16 -0.049 1.383 1.809 1.00 0.00 C ATOM 269 O LEU A 16 -1.232 1.419 2.122 1.00 0.00 O ATOM 270 CB LEU A 16 1.713 1.951 3.544 1.00 0.00 C ATOM 271 CG LEU A 16 0.777 2.929 4.287 1.00 0.00 C ATOM 272 CD1 LEU A 16 -0.066 2.234 5.364 1.00 0.00 C ATOM 273 CD2 LEU A 16 1.627 4.023 4.945 1.00 0.00 C ATOM 0 H LEU A 16 2.885 0.297 2.145 1.00 0.00 H new ATOM 0 HA LEU A 16 0.429 0.243 3.547 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.403 1.506 4.261 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.315 2.511 2.828 1.00 0.00 H new ATOM 0 HG LEU A 16 0.088 3.350 3.554 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.706 2.967 5.855 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -0.685 1.465 4.902 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.592 1.775 6.102 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.977 4.720 5.473 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.322 3.568 5.651 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.187 4.559 4.179 1.00 0.00 H new ATOM 285 N LEU A 17 0.391 1.802 0.619 1.00 0.00 N ATOM 286 CA LEU A 17 -0.483 2.334 -0.414 1.00 0.00 C ATOM 287 C LEU A 17 -1.467 1.256 -0.860 1.00 0.00 C ATOM 288 O LEU A 17 -2.652 1.542 -0.989 1.00 0.00 O ATOM 289 CB LEU A 17 0.348 2.884 -1.584 1.00 0.00 C ATOM 290 CG LEU A 17 -0.505 3.426 -2.749 1.00 0.00 C ATOM 291 CD1 LEU A 17 -1.421 4.580 -2.322 1.00 0.00 C ATOM 292 CD2 LEU A 17 0.428 3.911 -3.865 1.00 0.00 C ATOM 0 H LEU A 17 1.374 1.778 0.349 1.00 0.00 H new ATOM 0 HA LEU A 17 -1.062 3.166 -0.014 1.00 0.00 H new ATOM 0 HB2 LEU A 17 0.994 3.682 -1.216 1.00 0.00 H new ATOM 0 HB3 LEU A 17 0.999 2.094 -1.959 1.00 0.00 H new ATOM 0 HG LEU A 17 -1.144 2.614 -3.095 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.998 4.923 -3.181 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -2.100 4.236 -1.542 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -0.816 5.402 -1.940 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.166 4.296 -4.694 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.073 4.702 -3.482 1.00 0.00 H new ATOM 0 HD23 LEU A 17 1.041 3.080 -4.214 1.00 0.00 H new ATOM 304 N LEU A 18 -0.991 0.025 -1.076 1.00 0.00 N ATOM 305 CA LEU A 18 -1.818 -1.100 -1.475 1.00 0.00 C ATOM 306 C LEU A 18 -2.901 -1.291 -0.415 1.00 0.00 C ATOM 307 O LEU A 18 -4.080 -1.360 -0.749 1.00 0.00 O ATOM 308 CB LEU A 18 -0.916 -2.335 -1.653 1.00 0.00 C ATOM 309 CG LEU A 18 -1.612 -3.490 -2.388 1.00 0.00 C ATOM 310 CD1 LEU A 18 -0.548 -4.413 -3.001 1.00 0.00 C ATOM 311 CD2 LEU A 18 -2.523 -4.343 -1.493 1.00 0.00 C ATOM 0 H LEU A 18 -0.004 -0.213 -0.975 1.00 0.00 H new ATOM 0 HA LEU A 18 -2.317 -0.930 -2.429 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.022 -2.047 -2.206 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.588 -2.682 -0.673 1.00 0.00 H new ATOM 0 HG LEU A 18 -2.244 -3.027 -3.146 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -1.037 -5.235 -3.524 1.00 0.00 H new ATOM 0 HD12 LEU A 18 0.063 -3.847 -3.705 1.00 0.00 H new ATOM 0 HD13 LEU A 18 0.086 -4.813 -2.210 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -2.977 -5.137 -2.087 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -1.934 -4.783 -0.689 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -3.306 -3.715 -1.068 1.00 0.00 H new ATOM 323 N LEU A 19 -2.502 -1.342 0.860 1.00 0.00 N ATOM 324 CA LEU A 19 -3.416 -1.504 1.984 1.00 0.00 C ATOM 325 C LEU A 19 -4.419 -0.347 2.050 1.00 0.00 C ATOM 326 O LEU A 19 -5.583 -0.586 2.354 1.00 0.00 O ATOM 327 CB LEU A 19 -2.632 -1.663 3.282 1.00 0.00 C ATOM 328 CG LEU A 19 -3.498 -1.800 4.551 1.00 0.00 C ATOM 329 CD1 LEU A 19 -4.389 -3.049 4.518 1.00 0.00 C ATOM 330 CD2 LEU A 19 -2.577 -1.871 5.775 1.00 0.00 C ATOM 0 H LEU A 19 -1.523 -1.271 1.139 1.00 0.00 H new ATOM 0 HA LEU A 19 -3.998 -2.414 1.837 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -1.994 -2.543 3.199 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -1.974 -0.802 3.400 1.00 0.00 H new ATOM 0 HG LEU A 19 -4.153 -0.931 4.603 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -4.979 -3.100 5.433 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -5.057 -2.997 3.658 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -3.765 -3.939 4.439 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -3.179 -1.968 6.678 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -1.917 -2.734 5.684 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -1.979 -0.962 5.834 1.00 0.00 H new ATOM 342 N LEU A 20 -3.994 0.889 1.767 1.00 0.00 N ATOM 343 CA LEU A 20 -4.870 2.055 1.787 1.00 0.00 C ATOM 344 C LEU A 20 -5.941 1.886 0.714 1.00 0.00 C ATOM 345 O LEU A 20 -7.119 2.062 1.005 1.00 0.00 O ATOM 346 CB LEU A 20 -4.039 3.342 1.614 1.00 0.00 C ATOM 347 CG LEU A 20 -4.799 4.687 1.660 1.00 0.00 C ATOM 348 CD1 LEU A 20 -5.525 5.040 0.355 1.00 0.00 C ATOM 349 CD2 LEU A 20 -5.757 4.792 2.852 1.00 0.00 C ATOM 0 H LEU A 20 -3.029 1.105 1.517 1.00 0.00 H new ATOM 0 HA LEU A 20 -5.377 2.142 2.748 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -3.276 3.359 2.393 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -3.518 3.281 0.659 1.00 0.00 H new ATOM 0 HG LEU A 20 -4.012 5.429 1.793 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -6.033 5.997 0.469 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -4.801 5.108 -0.457 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -6.257 4.266 0.125 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -6.261 5.758 2.830 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -6.498 3.995 2.795 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -5.194 4.698 3.781 1.00 0.00 H new ATOM 361 N ILE A 21 -5.552 1.538 -0.516 1.00 0.00 N ATOM 362 CA ILE A 21 -6.484 1.335 -1.624 1.00 0.00 C ATOM 363 C ILE A 21 -7.439 0.187 -1.262 1.00 0.00 C ATOM 364 O ILE A 21 -8.636 0.290 -1.523 1.00 0.00 O ATOM 365 CB ILE A 21 -5.695 1.101 -2.937 1.00 0.00 C ATOM 366 CG1 ILE A 21 -4.923 2.385 -3.333 1.00 0.00 C ATOM 367 CG2 ILE A 21 -6.622 0.679 -4.093 1.00 0.00 C ATOM 368 CD1 ILE A 21 -3.833 2.146 -4.385 1.00 0.00 C ATOM 0 H ILE A 21 -4.576 1.389 -0.770 1.00 0.00 H new ATOM 0 HA ILE A 21 -7.096 2.220 -1.794 1.00 0.00 H new ATOM 0 HB ILE A 21 -4.990 0.290 -2.755 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -5.630 3.121 -3.716 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -4.467 2.815 -2.441 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -6.031 0.525 -4.996 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -7.132 -0.248 -3.830 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -7.360 1.461 -4.272 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -3.335 3.088 -4.613 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -3.104 1.434 -3.998 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -4.285 1.745 -5.292 1.00 0.00 H new ATOM 380 N LEU A 22 -6.932 -0.889 -0.650 1.00 0.00 N ATOM 381 CA LEU A 22 -7.735 -2.036 -0.236 1.00 0.00 C ATOM 382 C LEU A 22 -8.802 -1.551 0.741 1.00 0.00 C ATOM 383 O LEU A 22 -9.981 -1.833 0.545 1.00 0.00 O ATOM 384 CB LEU A 22 -6.822 -3.119 0.365 1.00 0.00 C ATOM 385 CG LEU A 22 -7.517 -4.469 0.647 1.00 0.00 C ATOM 386 CD1 LEU A 22 -6.451 -5.573 0.696 1.00 0.00 C ATOM 387 CD2 LEU A 22 -8.286 -4.501 1.977 1.00 0.00 C ATOM 0 H LEU A 22 -5.941 -0.985 -0.428 1.00 0.00 H new ATOM 0 HA LEU A 22 -8.241 -2.491 -1.087 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -5.989 -3.291 -0.316 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -6.400 -2.742 1.297 1.00 0.00 H new ATOM 0 HG LEU A 22 -8.239 -4.620 -0.155 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -6.929 -6.532 0.895 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -5.930 -5.618 -0.260 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -5.736 -5.353 1.489 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -8.748 -5.480 2.107 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -7.597 -4.313 2.800 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -9.060 -3.733 1.968 1.00 0.00 H new ATOM 399 N LEU A 23 -8.395 -0.810 1.775 1.00 0.00 N ATOM 400 CA LEU A 23 -9.273 -0.252 2.795 1.00 0.00 C ATOM 401 C LEU A 23 -10.315 0.670 2.158 1.00 0.00 C ATOM 402 O LEU A 23 -11.475 0.643 2.558 1.00 0.00 O ATOM 403 CB LEU A 23 -8.410 0.459 3.852 1.00 0.00 C ATOM 404 CG LEU A 23 -9.227 1.011 5.037 1.00 0.00 C ATOM 405 CD1 LEU A 23 -8.400 0.926 6.327 1.00 0.00 C ATOM 406 CD2 LEU A 23 -9.647 2.476 4.840 1.00 0.00 C ATOM 0 H LEU A 23 -7.413 -0.577 1.926 1.00 0.00 H new ATOM 0 HA LEU A 23 -9.833 -1.043 3.293 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -7.662 -0.239 4.229 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -7.871 1.279 3.378 1.00 0.00 H new ATOM 0 HG LEU A 23 -10.127 0.400 5.101 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -8.984 1.318 7.160 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -8.139 -0.114 6.524 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -7.489 1.514 6.214 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -10.219 2.810 5.706 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -8.758 3.098 4.730 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -10.262 2.561 3.944 1.00 0.00 H new ATOM 418 N LEU A 24 -9.918 1.468 1.164 1.00 0.00 N ATOM 419 CA LEU A 24 -10.794 2.389 0.445 1.00 0.00 C ATOM 420 C LEU A 24 -11.918 1.580 -0.202 1.00 0.00 C ATOM 421 O LEU A 24 -13.097 1.872 -0.002 1.00 0.00 O ATOM 422 CB LEU A 24 -9.965 3.169 -0.597 1.00 0.00 C ATOM 423 CG LEU A 24 -10.554 4.526 -1.020 1.00 0.00 C ATOM 424 CD1 LEU A 24 -9.523 5.262 -1.887 1.00 0.00 C ATOM 425 CD2 LEU A 24 -11.866 4.419 -1.805 1.00 0.00 C ATOM 0 H LEU A 24 -8.954 1.490 0.831 1.00 0.00 H new ATOM 0 HA LEU A 24 -11.242 3.118 1.120 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -8.966 3.335 -0.193 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -9.851 2.548 -1.485 1.00 0.00 H new ATOM 0 HG LEU A 24 -10.781 5.067 -0.101 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -9.928 6.226 -2.194 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -8.610 5.418 -1.313 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -9.298 4.665 -2.771 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -12.216 5.418 -2.066 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -11.699 3.843 -2.715 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -12.617 3.920 -1.192 1.00 0.00 H new ATOM 437 N ILE A 25 -11.555 0.539 -0.954 1.00 0.00 N ATOM 438 CA ILE A 25 -12.515 -0.327 -1.630 1.00 0.00 C ATOM 439 C ILE A 25 -13.360 -1.071 -0.599 1.00 0.00 C ATOM 440 O ILE A 25 -14.555 -1.253 -0.818 1.00 0.00 O ATOM 441 CB ILE A 25 -11.793 -1.245 -2.648 1.00 0.00 C ATOM 442 CG1 ILE A 25 -11.114 -0.400 -3.756 1.00 0.00 C ATOM 443 CG2 ILE A 25 -12.760 -2.257 -3.294 1.00 0.00 C ATOM 444 CD1 ILE A 25 -10.070 -1.178 -4.567 1.00 0.00 C ATOM 0 H ILE A 25 -10.582 0.274 -1.110 1.00 0.00 H new ATOM 0 HA ILE A 25 -13.213 0.268 -2.219 1.00 0.00 H new ATOM 0 HB ILE A 25 -11.035 -1.802 -2.097 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -11.880 -0.021 -4.433 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -10.635 0.466 -3.299 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -12.214 -2.881 -4.001 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -13.200 -2.885 -2.520 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -13.551 -1.721 -3.819 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -9.636 -0.524 -5.324 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -9.284 -1.534 -3.901 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -10.547 -2.029 -5.053 1.00 0.00 H new