USER MOD reduce.3.24.130724 H: found=0, std=0, add=146, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 147 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 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -0.335 K(o=-0.33,f=-1.8!) USER MOD ----------------------------------------------------------------- ATOM 43 N GLU A 4 -9.058 -7.614 -1.975 1.00 0.00 N ATOM 44 CA GLU A 4 -8.708 -6.230 -2.273 1.00 0.00 C ATOM 45 C GLU A 4 -8.435 -5.448 -0.993 1.00 0.00 C ATOM 46 O GLU A 4 -7.455 -4.707 -0.903 1.00 0.00 O ATOM 47 CB GLU A 4 -9.830 -5.558 -3.066 1.00 0.00 C ATOM 48 CG GLU A 4 -9.331 -4.622 -4.154 1.00 0.00 C ATOM 49 CD GLU A 4 -9.145 -3.200 -3.660 1.00 0.00 C ATOM 50 OE1 GLU A 4 -8.790 -3.025 -2.474 1.00 0.00 O ATOM 51 OE2 GLU A 4 -9.354 -2.262 -4.457 1.00 0.00 O ATOM 0 HA GLU A 4 -7.799 -6.234 -2.874 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -10.454 -6.328 -3.519 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -10.464 -4.997 -2.379 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -8.383 -4.995 -4.542 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -10.038 -4.625 -4.983 1.00 0.00 H new ATOM 58 N GLU A 5 -9.307 -5.615 -0.004 1.00 0.00 N ATOM 59 CA GLU A 5 -9.159 -4.924 1.272 1.00 0.00 C ATOM 60 C GLU A 5 -7.843 -5.298 1.946 1.00 0.00 C ATOM 61 O GLU A 5 -7.260 -4.498 2.678 1.00 0.00 O ATOM 62 CB GLU A 5 -10.332 -5.255 2.195 1.00 0.00 C ATOM 63 CG GLU A 5 -10.395 -6.719 2.598 1.00 0.00 C ATOM 64 CD GLU A 5 -11.211 -6.943 3.857 1.00 0.00 C ATOM 65 OE1 GLU A 5 -12.108 -6.120 4.136 1.00 0.00 O ATOM 66 OE2 GLU A 5 -10.954 -7.942 4.561 1.00 0.00 O ATOM 0 H GLU A 5 -10.124 -6.223 -0.062 1.00 0.00 H new ATOM 0 HA GLU A 5 -9.152 -3.852 1.076 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -10.260 -4.642 3.094 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -11.263 -4.983 1.697 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -10.827 -7.298 1.782 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -9.383 -7.093 2.754 1.00 0.00 H new ATOM 73 N ARG A 6 -7.378 -6.518 1.693 1.00 0.00 N ATOM 74 CA ARG A 6 -6.130 -6.996 2.276 1.00 0.00 C ATOM 75 C ARG A 6 -4.929 -6.459 1.503 1.00 0.00 C ATOM 76 O ARG A 6 -3.862 -6.232 2.073 1.00 0.00 O ATOM 77 CB ARG A 6 -6.104 -8.526 2.291 1.00 0.00 C ATOM 78 CG ARG A 6 -5.834 -9.115 3.666 1.00 0.00 C ATOM 79 CD ARG A 6 -4.344 -9.276 3.921 1.00 0.00 C ATOM 80 NE ARG A 6 -4.035 -10.547 4.574 1.00 0.00 N ATOM 81 CZ ARG A 6 -4.235 -10.780 5.870 1.00 0.00 C ATOM 82 NH1 ARG A 6 -4.740 -9.835 6.652 1.00 0.00 N ATOM 83 NH2 ARG A 6 -3.930 -11.965 6.383 1.00 0.00 N ATOM 0 H ARG A 6 -7.847 -7.193 1.088 1.00 0.00 H new ATOM 0 HA ARG A 6 -6.071 -6.630 3.301 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -7.060 -8.901 1.925 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -5.338 -8.875 1.598 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -6.267 -8.470 4.431 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -6.325 -10.084 3.751 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -3.805 -9.214 2.975 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -3.992 -8.453 4.543 1.00 0.00 H new ATOM 0 HE ARG A 6 -3.644 -11.298 4.005 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -4.978 -8.923 6.262 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -4.891 -10.020 7.644 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -3.543 -12.695 5.785 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -4.082 -12.146 7.375 1.00 0.00 H new ATOM 97 N ALA A 7 -5.111 -6.258 0.201 1.00 0.00 N ATOM 98 CA ALA A 7 -4.043 -5.749 -0.651 1.00 0.00 C ATOM 99 C ALA A 7 -3.945 -4.229 -0.561 1.00 0.00 C ATOM 100 O ALA A 7 -2.878 -3.653 -0.766 1.00 0.00 O ATOM 101 CB ALA A 7 -4.267 -6.181 -2.091 1.00 0.00 C ATOM 0 H ALA A 7 -5.988 -6.440 -0.286 1.00 0.00 H new ATOM 0 HA ALA A 7 -3.100 -6.168 -0.300 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.462 -5.794 -2.716 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -4.279 -7.270 -2.147 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -5.221 -5.790 -2.444 1.00 0.00 H new ATOM 107 N ALA A 8 -5.067 -3.585 -0.254 1.00 0.00 N ATOM 108 CA ALA A 8 -5.105 -2.133 -0.138 1.00 0.00 C ATOM 109 C ALA A 8 -4.196 -1.646 0.985 1.00 0.00 C ATOM 110 O ALA A 8 -3.674 -0.532 0.937 1.00 0.00 O ATOM 111 CB ALA A 8 -6.533 -1.660 0.093 1.00 0.00 C ATOM 0 H ALA A 8 -5.960 -4.046 -0.081 1.00 0.00 H new ATOM 0 HA ALA A 8 -4.739 -1.709 -1.073 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -6.547 -0.573 0.178 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -7.158 -1.967 -0.746 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -6.918 -2.101 1.013 1.00 0.00 H new ATOM 117 N ARG A 9 -4.011 -2.488 1.999 1.00 0.00 N ATOM 118 CA ARG A 9 -3.165 -2.142 3.135 1.00 0.00 C ATOM 119 C ARG A 9 -1.694 -2.122 2.731 1.00 0.00 C ATOM 120 O ARG A 9 -1.003 -1.120 2.911 1.00 0.00 O ATOM 121 CB ARG A 9 -3.381 -3.135 4.278 1.00 0.00 C ATOM 122 CG ARG A 9 -4.325 -2.628 5.355 1.00 0.00 C ATOM 123 CD ARG A 9 -4.101 -3.346 6.676 1.00 0.00 C ATOM 124 NE ARG A 9 -2.694 -3.342 7.069 1.00 0.00 N ATOM 125 CZ ARG A 9 -2.055 -2.266 7.524 1.00 0.00 C ATOM 126 NH1 ARG A 9 -2.694 -1.109 7.649 1.00 0.00 N ATOM 127 NH2 ARG A 9 -0.773 -2.348 7.856 1.00 0.00 N ATOM 0 H ARG A 9 -4.436 -3.414 2.056 1.00 0.00 H new ATOM 0 HA ARG A 9 -3.442 -1.144 3.474 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -3.775 -4.066 3.870 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -2.418 -3.369 4.732 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -4.179 -1.557 5.493 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -5.356 -2.771 5.033 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -4.696 -2.868 7.454 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -4.452 -4.375 6.594 1.00 0.00 H new ATOM 0 HE ARG A 9 -2.171 -4.214 6.990 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -3.680 -1.041 7.396 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -2.199 -0.288 7.998 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -0.278 -3.235 7.763 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -0.283 -1.524 8.205 1.00 0.00 H new ATOM 141 N LEU A 10 -1.224 -3.239 2.185 1.00 0.00 N ATOM 142 CA LEU A 10 0.166 -3.352 1.755 1.00 0.00 C ATOM 143 C LEU A 10 0.457 -2.416 0.585 1.00 0.00 C ATOM 144 O LEU A 10 1.600 -2.011 0.373 1.00 0.00 O ATOM 145 CB LEU A 10 0.483 -4.796 1.358 1.00 0.00 C ATOM 146 CG LEU A 10 -0.438 -5.392 0.292 1.00 0.00 C ATOM 147 CD1 LEU A 10 0.140 -5.171 -1.097 1.00 0.00 C ATOM 148 CD2 LEU A 10 -0.660 -6.875 0.548 1.00 0.00 C ATOM 0 H LEU A 10 -1.784 -4.078 2.030 1.00 0.00 H new ATOM 0 HA LEU A 10 0.801 -3.063 2.592 1.00 0.00 H new ATOM 0 HB2 LEU A 10 1.510 -4.840 0.995 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.433 -5.421 2.250 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.401 -4.885 0.348 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -0.529 -5.602 -1.842 1.00 0.00 H new ATOM 0 HD12 LEU A 10 0.247 -4.102 -1.281 1.00 0.00 H new ATOM 0 HD13 LEU A 10 1.116 -5.651 -1.165 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.318 -7.282 -0.220 1.00 0.00 H new ATOM 0 HD22 LEU A 10 0.297 -7.396 0.520 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.119 -7.010 1.527 1.00 0.00 H new ATOM 160 N ALA A 11 -0.583 -2.076 -0.171 1.00 0.00 N ATOM 161 CA ALA A 11 -0.434 -1.187 -1.317 1.00 0.00 C ATOM 162 C ALA A 11 -0.506 0.273 -0.888 1.00 0.00 C ATOM 163 O ALA A 11 0.109 1.143 -1.505 1.00 0.00 O ATOM 164 CB ALA A 11 -1.503 -1.486 -2.358 1.00 0.00 C ATOM 0 H ALA A 11 -1.536 -2.402 -0.011 1.00 0.00 H new ATOM 0 HA ALA A 11 0.547 -1.362 -1.759 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -1.380 -0.815 -3.208 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.406 -2.519 -2.693 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.490 -1.339 -1.919 1.00 0.00 H new ATOM 170 N LYS A 12 -1.259 0.533 0.174 1.00 0.00 N ATOM 171 CA LYS A 12 -1.413 1.887 0.691 1.00 0.00 C ATOM 172 C LYS A 12 -0.179 2.307 1.482 1.00 0.00 C ATOM 173 O LYS A 12 0.281 3.445 1.375 1.00 0.00 O ATOM 174 CB LYS A 12 -2.657 1.975 1.575 1.00 0.00 C ATOM 175 CG LYS A 12 -2.896 3.361 2.152 1.00 0.00 C ATOM 176 CD LYS A 12 -4.345 3.543 2.579 1.00 0.00 C ATOM 177 CE LYS A 12 -4.624 2.870 3.914 1.00 0.00 C ATOM 178 NZ LYS A 12 -5.302 3.789 4.870 1.00 0.00 N ATOM 0 H LYS A 12 -1.773 -0.177 0.695 1.00 0.00 H new ATOM 0 HA LYS A 12 -1.528 2.566 -0.154 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -3.529 1.678 0.992 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -2.562 1.261 2.393 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -2.240 3.518 3.008 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -2.637 4.116 1.409 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -4.572 4.606 2.652 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -5.004 3.128 1.817 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -5.247 1.990 3.753 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -3.686 2.522 4.348 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -5.474 3.292 5.767 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -4.697 4.617 5.044 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.209 4.101 4.468 1.00 0.00 H new ATOM 192 N MET A 13 0.353 1.383 2.274 1.00 0.00 N ATOM 193 CA MET A 13 1.536 1.657 3.082 1.00 0.00 C ATOM 194 C MET A 13 2.762 1.855 2.198 1.00 0.00 C ATOM 195 O MET A 13 3.576 2.747 2.439 1.00 0.00 O ATOM 196 CB MET A 13 1.782 0.514 4.068 1.00 0.00 C ATOM 197 CG MET A 13 2.369 0.969 5.393 1.00 0.00 C ATOM 198 SD MET A 13 1.155 1.787 6.445 1.00 0.00 S ATOM 199 CE MET A 13 2.171 2.237 7.849 1.00 0.00 C ATOM 0 H MET A 13 -0.016 0.437 2.374 1.00 0.00 H new ATOM 0 HA MET A 13 1.360 2.576 3.640 1.00 0.00 H new ATOM 0 HB2 MET A 13 0.840 -0.002 4.255 1.00 0.00 H new ATOM 0 HB3 MET A 13 2.457 -0.210 3.611 1.00 0.00 H new ATOM 0 HG2 MET A 13 2.779 0.107 5.920 1.00 0.00 H new ATOM 0 HG3 MET A 13 3.198 1.651 5.204 1.00 0.00 H new ATOM 0 HE1 MET A 13 1.560 2.753 8.589 1.00 0.00 H new ATOM 0 HE2 MET A 13 2.597 1.337 8.293 1.00 0.00 H new ATOM 0 HE3 MET A 13 2.976 2.895 7.520 1.00 0.00 H new ATOM 209 N SER A 14 2.887 1.020 1.172 1.00 0.00 N ATOM 210 CA SER A 14 4.014 1.104 0.250 1.00 0.00 C ATOM 211 C SER A 14 3.951 2.389 -0.570 1.00 0.00 C ATOM 212 O SER A 14 4.981 2.938 -0.962 1.00 0.00 O ATOM 213 CB SER A 14 4.030 -0.108 -0.681 1.00 0.00 C ATOM 214 OG SER A 14 4.834 -1.148 -0.150 1.00 0.00 O ATOM 0 H SER A 14 2.222 0.277 0.958 1.00 0.00 H new ATOM 0 HA SER A 14 4.932 1.114 0.838 1.00 0.00 H new ATOM 0 HB2 SER A 14 3.013 -0.470 -0.829 1.00 0.00 H new ATOM 0 HB3 SER A 14 4.410 0.186 -1.660 1.00 0.00 H new ATOM 0 HG SER A 14 4.827 -1.913 -0.763 1.00 0.00 H new ATOM 220 N ALA A 15 2.736 2.863 -0.827 1.00 0.00 N ATOM 221 CA ALA A 15 2.539 4.082 -1.600 1.00 0.00 C ATOM 222 C ALA A 15 2.992 5.310 -0.816 1.00 0.00 C ATOM 223 O ALA A 15 3.690 6.175 -1.346 1.00 0.00 O ATOM 224 CB ALA A 15 1.079 4.221 -2.004 1.00 0.00 C ATOM 0 H ALA A 15 1.873 2.420 -0.511 1.00 0.00 H new ATOM 0 HA ALA A 15 3.149 4.013 -2.501 1.00 0.00 H new ATOM 0 HB1 ALA A 15 0.947 5.136 -2.581 1.00 0.00 H new ATOM 0 HB2 ALA A 15 0.786 3.364 -2.611 1.00 0.00 H new ATOM 0 HB3 ALA A 15 0.457 4.262 -1.110 1.00 0.00 H new ATOM 230 N TYR A 16 2.589 5.378 0.449 1.00 0.00 N ATOM 231 CA TYR A 16 2.954 6.500 1.306 1.00 0.00 C ATOM 232 C TYR A 16 4.460 6.538 1.544 1.00 0.00 C ATOM 233 O TYR A 16 5.043 7.607 1.726 1.00 0.00 O ATOM 234 CB TYR A 16 2.218 6.407 2.643 1.00 0.00 C ATOM 235 CG TYR A 16 2.380 7.634 3.512 1.00 0.00 C ATOM 236 CD1 TYR A 16 1.544 8.733 3.358 1.00 0.00 C ATOM 237 CD2 TYR A 16 3.370 7.694 4.484 1.00 0.00 C ATOM 238 CE1 TYR A 16 1.690 9.857 4.150 1.00 0.00 C ATOM 239 CE2 TYR A 16 3.522 8.814 5.280 1.00 0.00 C ATOM 240 CZ TYR A 16 2.680 9.892 5.109 1.00 0.00 C ATOM 241 OH TYR A 16 2.829 11.009 5.898 1.00 0.00 O ATOM 0 H TYR A 16 2.011 4.671 0.902 1.00 0.00 H new ATOM 0 HA TYR A 16 2.662 7.420 0.800 1.00 0.00 H new ATOM 0 HB2 TYR A 16 1.157 6.244 2.453 1.00 0.00 H new ATOM 0 HB3 TYR A 16 2.581 5.536 3.188 1.00 0.00 H new ATOM 0 HD1 TYR A 16 0.768 8.709 2.608 1.00 0.00 H new ATOM 0 HD2 TYR A 16 4.032 6.852 4.620 1.00 0.00 H new ATOM 0 HE1 TYR A 16 1.032 10.703 4.018 1.00 0.00 H new ATOM 0 HE2 TYR A 16 4.297 8.844 6.032 1.00 0.00 H new ATOM 0 HH TYR A 16 3.571 10.871 6.523 1.00 0.00 H new ATOM 251 N ALA A 17 5.085 5.365 1.541 1.00 0.00 N ATOM 252 CA ALA A 17 6.524 5.265 1.758 1.00 0.00 C ATOM 253 C ALA A 17 7.296 5.637 0.496 1.00 0.00 C ATOM 254 O ALA A 17 8.413 6.150 0.569 1.00 0.00 O ATOM 255 CB ALA A 17 6.893 3.860 2.208 1.00 0.00 C ATOM 0 H ALA A 17 4.618 4.471 1.391 1.00 0.00 H new ATOM 0 HA ALA A 17 6.798 5.970 2.543 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.970 3.800 2.366 1.00 0.00 H new ATOM 0 HB2 ALA A 17 6.376 3.629 3.139 1.00 0.00 H new ATOM 0 HB3 ALA A 17 6.598 3.143 1.442 1.00 0.00 H new ATOM 261 N ALA A 18 6.695 5.377 -0.659 1.00 0.00 N ATOM 262 CA ALA A 18 7.326 5.684 -1.936 1.00 0.00 C ATOM 263 C ALA A 18 7.475 7.190 -2.129 1.00 0.00 C ATOM 264 O ALA A 18 8.551 7.679 -2.472 1.00 0.00 O ATOM 265 CB ALA A 18 6.525 5.082 -3.080 1.00 0.00 C ATOM 0 H ALA A 18 5.770 4.954 -0.737 1.00 0.00 H new ATOM 0 HA ALA A 18 8.323 5.244 -1.933 1.00 0.00 H new ATOM 0 HB1 ALA A 18 7.009 5.320 -4.027 1.00 0.00 H new ATOM 0 HB2 ALA A 18 6.475 4.000 -2.959 1.00 0.00 H new ATOM 0 HB3 ALA A 18 5.516 5.494 -3.074 1.00 0.00 H new ATOM 271 N GLN A 19 6.387 7.920 -1.905 1.00 0.00 N ATOM 272 CA GLN A 19 6.397 9.371 -2.055 1.00 0.00 C ATOM 273 C GLN A 19 7.288 10.021 -1.002 1.00 0.00 C ATOM 274 O GLN A 19 7.930 11.040 -1.261 1.00 0.00 O ATOM 275 CB GLN A 19 4.975 9.926 -1.951 1.00 0.00 C ATOM 276 CG GLN A 19 4.335 9.708 -0.589 1.00 0.00 C ATOM 277 CD GLN A 19 4.501 10.901 0.331 1.00 0.00 C ATOM 278 OE1 GLN A 19 4.585 12.043 -0.124 1.00 0.00 O ATOM 279 NE2 GLN A 19 4.550 10.643 1.633 1.00 0.00 N ATOM 0 H GLN A 19 5.488 7.531 -1.619 1.00 0.00 H new ATOM 0 HA GLN A 19 6.800 9.606 -3.040 1.00 0.00 H new ATOM 0 HB2 GLN A 19 4.994 10.994 -2.168 1.00 0.00 H new ATOM 0 HB3 GLN A 19 4.354 9.457 -2.714 1.00 0.00 H new ATOM 0 HG2 GLN A 19 3.273 9.500 -0.720 1.00 0.00 H new ATOM 0 HG3 GLN A 19 4.777 8.829 -0.121 1.00 0.00 H new ATOM 0 HE21 GLN A 19 4.476 9.682 1.966 1.00 0.00 H new ATOM 0 HE22 GLN A 19 4.661 11.406 2.300 1.00 0.00 H new ATOM 288 N ARG A 20 7.322 9.428 0.186 1.00 0.00 N ATOM 289 CA ARG A 20 8.134 9.950 1.278 1.00 0.00 C ATOM 290 C ARG A 20 9.617 9.699 1.024 1.00 0.00 C ATOM 291 O ARG A 20 10.471 10.474 1.454 1.00 0.00 O ATOM 292 CB ARG A 20 7.716 9.310 2.604 1.00 0.00 C ATOM 293 CG ARG A 20 8.264 10.029 3.826 1.00 0.00 C ATOM 294 CD ARG A 20 7.348 11.159 4.267 1.00 0.00 C ATOM 295 NE ARG A 20 7.894 12.471 3.930 1.00 0.00 N ATOM 296 CZ ARG A 20 8.843 13.081 4.636 1.00 0.00 C ATOM 297 NH1 ARG A 20 9.354 12.503 5.715 1.00 0.00 N ATOM 298 NH2 ARG A 20 9.284 14.274 4.258 1.00 0.00 N ATOM 0 H ARG A 20 6.796 8.585 0.417 1.00 0.00 H new ATOM 0 HA ARG A 20 7.972 11.026 1.335 1.00 0.00 H new ATOM 0 HB2 ARG A 20 6.628 9.291 2.662 1.00 0.00 H new ATOM 0 HB3 ARG A 20 8.054 8.274 2.620 1.00 0.00 H new ATOM 0 HG2 ARG A 20 8.385 9.318 4.643 1.00 0.00 H new ATOM 0 HG3 ARG A 20 9.253 10.428 3.601 1.00 0.00 H new ATOM 0 HD2 ARG A 20 6.373 11.040 3.795 1.00 0.00 H new ATOM 0 HD3 ARG A 20 7.190 11.098 5.344 1.00 0.00 H new ATOM 0 HE ARG A 20 7.527 12.947 3.106 1.00 0.00 H new ATOM 0 HH11 ARG A 20 9.020 11.585 6.008 1.00 0.00 H new ATOM 0 HH12 ARG A 20 10.081 12.976 6.251 1.00 0.00 H new ATOM 0 HH21 ARG A 20 8.896 14.722 3.428 1.00 0.00 H new ATOM 0 HH22 ARG A 20 10.011 14.743 4.798 1.00 0.00 H new ATOM 312 N LEU A 21 9.916 8.611 0.322 1.00 0.00 N ATOM 313 CA LEU A 21 11.297 8.258 0.010 1.00 0.00 C ATOM 314 C LEU A 21 11.973 9.365 -0.794 1.00 0.00 C ATOM 315 O LEU A 21 13.182 9.573 -0.687 1.00 0.00 O ATOM 316 CB LEU A 21 11.344 6.941 -0.769 1.00 0.00 C ATOM 317 CG LEU A 21 12.464 5.984 -0.356 1.00 0.00 C ATOM 318 CD1 LEU A 21 12.001 5.080 0.777 1.00 0.00 C ATOM 319 CD2 LEU A 21 12.923 5.157 -1.547 1.00 0.00 C ATOM 0 H LEU A 21 9.221 7.959 -0.042 1.00 0.00 H new ATOM 0 HA LEU A 21 11.837 8.136 0.949 1.00 0.00 H new ATOM 0 HB2 LEU A 21 10.388 6.431 -0.649 1.00 0.00 H new ATOM 0 HB3 LEU A 21 11.453 7.168 -1.830 1.00 0.00 H new ATOM 0 HG LEU A 21 13.309 6.574 -0.001 1.00 0.00 H new ATOM 0 HD11 LEU A 21 12.810 4.406 1.058 1.00 0.00 H new ATOM 0 HD12 LEU A 21 11.720 5.689 1.637 1.00 0.00 H new ATOM 0 HD13 LEU A 21 11.140 4.497 0.449 1.00 0.00 H new ATOM 0 HD21 LEU A 21 13.720 4.482 -1.236 1.00 0.00 H new ATOM 0 HD22 LEU A 21 12.085 4.576 -1.931 1.00 0.00 H new ATOM 0 HD23 LEU A 21 13.294 5.820 -2.329 1.00 0.00 H new