USER MOD reduce.3.24.130724 H: found=0, std=0, add=150, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 151 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 8 THR OG1 : rot 180:sc= 0.0495 USER MOD Single : A 11 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 LYS NZ :NH3+ -150:sc= -0.141 (180deg=-0.659) USER MOD ----------------------------------------------------------------- ATOM 75 N ARG A 6 9.168 1.357 0.607 1.00 0.00 N ATOM 76 CA ARG A 6 8.225 1.982 1.526 1.00 0.00 C ATOM 77 C ARG A 6 6.967 2.436 0.791 1.00 0.00 C ATOM 78 O ARG A 6 5.851 2.097 1.184 1.00 0.00 O ATOM 79 CB ARG A 6 8.881 3.169 2.230 1.00 0.00 C ATOM 80 CG ARG A 6 9.022 2.982 3.733 1.00 0.00 C ATOM 81 CD ARG A 6 8.006 3.813 4.500 1.00 0.00 C ATOM 82 NE ARG A 6 8.615 4.986 5.122 1.00 0.00 N ATOM 83 CZ ARG A 6 9.341 4.941 6.237 1.00 0.00 C ATOM 84 NH1 ARG A 6 9.549 3.784 6.855 1.00 0.00 N ATOM 85 NH2 ARG A 6 9.860 6.054 6.736 1.00 0.00 N ATOM 0 HA ARG A 6 7.936 1.242 2.273 1.00 0.00 H new ATOM 0 HB2 ARG A 6 9.868 3.337 1.799 1.00 0.00 H new ATOM 0 HB3 ARG A 6 8.292 4.066 2.037 1.00 0.00 H new ATOM 0 HG2 ARG A 6 8.894 1.929 3.982 1.00 0.00 H new ATOM 0 HG3 ARG A 6 10.029 3.262 4.042 1.00 0.00 H new ATOM 0 HD2 ARG A 6 7.214 4.132 3.823 1.00 0.00 H new ATOM 0 HD3 ARG A 6 7.540 3.196 5.268 1.00 0.00 H new ATOM 0 HE ARG A 6 8.476 5.893 4.676 1.00 0.00 H new ATOM 0 HH11 ARG A 6 9.152 2.925 6.476 1.00 0.00 H new ATOM 0 HH12 ARG A 6 10.106 3.755 7.709 1.00 0.00 H new ATOM 0 HH21 ARG A 6 9.703 6.945 6.266 1.00 0.00 H new ATOM 0 HH22 ARG A 6 10.416 6.019 7.590 1.00 0.00 H new ATOM 99 N ALA A 7 7.156 3.204 -0.277 1.00 0.00 N ATOM 100 CA ALA A 7 6.038 3.704 -1.067 1.00 0.00 C ATOM 101 C ALA A 7 5.269 2.560 -1.718 1.00 0.00 C ATOM 102 O ALA A 7 4.041 2.592 -1.800 1.00 0.00 O ATOM 103 CB ALA A 7 6.534 4.678 -2.125 1.00 0.00 C ATOM 0 H ALA A 7 8.074 3.494 -0.615 1.00 0.00 H new ATOM 0 HA ALA A 7 5.357 4.228 -0.396 1.00 0.00 H new ATOM 0 HB1 ALA A 7 5.689 5.044 -2.708 1.00 0.00 H new ATOM 0 HB2 ALA A 7 7.032 5.518 -1.641 1.00 0.00 H new ATOM 0 HB3 ALA A 7 7.238 4.171 -2.785 1.00 0.00 H new ATOM 109 N THR A 8 5.998 1.547 -2.178 1.00 0.00 N ATOM 110 CA THR A 8 5.385 0.393 -2.819 1.00 0.00 C ATOM 111 C THR A 8 4.393 -0.288 -1.883 1.00 0.00 C ATOM 112 O THR A 8 3.193 -0.326 -2.155 1.00 0.00 O ATOM 113 CB THR A 8 6.459 -0.594 -3.251 1.00 0.00 C ATOM 114 OG1 THR A 8 7.640 0.084 -3.643 1.00 0.00 O ATOM 115 CG2 THR A 8 6.033 -1.479 -4.401 1.00 0.00 C ATOM 0 H THR A 8 7.015 1.504 -2.118 1.00 0.00 H new ATOM 0 HA THR A 8 4.841 0.738 -3.698 1.00 0.00 H new ATOM 0 HB THR A 8 6.638 -1.222 -2.378 1.00 0.00 H new ATOM 0 HG1 THR A 8 8.317 -0.570 -3.915 1.00 0.00 H new ATOM 0 HG21 THR A 8 6.846 -2.158 -4.658 1.00 0.00 H new ATOM 0 HG22 THR A 8 5.156 -2.057 -4.110 1.00 0.00 H new ATOM 0 HG23 THR A 8 5.790 -0.861 -5.265 1.00 0.00 H new ATOM 123 N ARG A 9 4.901 -0.820 -0.776 1.00 0.00 N ATOM 124 CA ARG A 9 4.056 -1.494 0.203 1.00 0.00 C ATOM 125 C ARG A 9 3.004 -0.538 0.752 1.00 0.00 C ATOM 126 O ARG A 9 1.873 -0.935 1.033 1.00 0.00 O ATOM 127 CB ARG A 9 4.907 -2.050 1.347 1.00 0.00 C ATOM 128 CG ARG A 9 4.202 -3.120 2.165 1.00 0.00 C ATOM 129 CD ARG A 9 4.564 -3.027 3.639 1.00 0.00 C ATOM 130 NE ARG A 9 5.318 -4.194 4.093 1.00 0.00 N ATOM 131 CZ ARG A 9 4.792 -5.409 4.229 1.00 0.00 C ATOM 132 NH1 ARG A 9 3.513 -5.622 3.945 1.00 0.00 N ATOM 133 NH2 ARG A 9 5.548 -6.415 4.649 1.00 0.00 N ATOM 0 H ARG A 9 5.892 -0.798 -0.535 1.00 0.00 H new ATOM 0 HA ARG A 9 3.549 -2.321 -0.294 1.00 0.00 H new ATOM 0 HB2 ARG A 9 5.827 -2.466 0.936 1.00 0.00 H new ATOM 0 HB3 ARG A 9 5.194 -1.231 2.006 1.00 0.00 H new ATOM 0 HG2 ARG A 9 3.123 -3.017 2.047 1.00 0.00 H new ATOM 0 HG3 ARG A 9 4.471 -4.106 1.785 1.00 0.00 H new ATOM 0 HD2 ARG A 9 5.152 -2.126 3.812 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.653 -2.931 4.230 1.00 0.00 H new ATOM 0 HE ARG A 9 6.305 -4.070 4.319 1.00 0.00 H new ATOM 0 HH11 ARG A 9 2.928 -4.852 3.621 1.00 0.00 H new ATOM 0 HH12 ARG A 9 3.116 -6.555 4.051 1.00 0.00 H new ATOM 0 HH21 ARG A 9 6.532 -6.257 4.867 1.00 0.00 H new ATOM 0 HH22 ARG A 9 5.146 -7.346 4.753 1.00 0.00 H new ATOM 147 N LEU A 10 3.385 0.727 0.899 1.00 0.00 N ATOM 148 CA LEU A 10 2.479 1.746 1.410 1.00 0.00 C ATOM 149 C LEU A 10 1.319 1.968 0.445 1.00 0.00 C ATOM 150 O LEU A 10 0.159 2.023 0.853 1.00 0.00 O ATOM 151 CB LEU A 10 3.232 3.058 1.632 1.00 0.00 C ATOM 152 CG LEU A 10 4.002 3.147 2.951 1.00 0.00 C ATOM 153 CD1 LEU A 10 4.911 4.366 2.956 1.00 0.00 C ATOM 154 CD2 LEU A 10 3.039 3.193 4.127 1.00 0.00 C ATOM 0 H LEU A 10 4.318 1.070 0.670 1.00 0.00 H new ATOM 0 HA LEU A 10 2.077 1.401 2.362 1.00 0.00 H new ATOM 0 HB2 LEU A 10 3.933 3.201 0.809 1.00 0.00 H new ATOM 0 HB3 LEU A 10 2.518 3.881 1.589 1.00 0.00 H new ATOM 0 HG LEU A 10 4.622 2.256 3.049 1.00 0.00 H new ATOM 0 HD11 LEU A 10 5.451 4.413 3.902 1.00 0.00 H new ATOM 0 HD12 LEU A 10 5.624 4.292 2.135 1.00 0.00 H new ATOM 0 HD13 LEU A 10 4.311 5.268 2.835 1.00 0.00 H new ATOM 0 HD21 LEU A 10 3.604 3.256 5.057 1.00 0.00 H new ATOM 0 HD22 LEU A 10 2.393 4.066 4.034 1.00 0.00 H new ATOM 0 HD23 LEU A 10 2.429 2.290 4.133 1.00 0.00 H new ATOM 166 N LYS A 11 1.642 2.093 -0.838 1.00 0.00 N ATOM 167 CA LYS A 11 0.629 2.307 -1.864 1.00 0.00 C ATOM 168 C LYS A 11 -0.341 1.132 -1.917 1.00 0.00 C ATOM 169 O LYS A 11 -1.556 1.320 -1.974 1.00 0.00 O ATOM 170 CB LYS A 11 1.288 2.502 -3.230 1.00 0.00 C ATOM 171 CG LYS A 11 0.321 2.950 -4.314 1.00 0.00 C ATOM 172 CD LYS A 11 1.056 3.445 -5.551 1.00 0.00 C ATOM 173 CE LYS A 11 0.643 2.672 -6.793 1.00 0.00 C ATOM 174 NZ LYS A 11 1.508 1.481 -7.020 1.00 0.00 N ATOM 0 H LYS A 11 2.598 2.050 -1.192 1.00 0.00 H new ATOM 0 HA LYS A 11 0.071 3.208 -1.608 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.085 3.240 -3.138 1.00 0.00 H new ATOM 0 HB3 LYS A 11 1.755 1.566 -3.536 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.332 2.120 -4.586 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.317 3.744 -3.927 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.851 4.506 -5.697 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.131 3.346 -5.400 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -0.395 2.353 -6.694 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.693 3.328 -7.662 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 1.193 0.982 -7.876 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.495 1.787 -7.140 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.441 0.842 -6.202 1.00 0.00 H new ATOM 188 N ARG A 12 0.204 -0.081 -1.897 1.00 0.00 N ATOM 189 CA ARG A 12 -0.612 -1.289 -1.942 1.00 0.00 C ATOM 190 C ARG A 12 -1.576 -1.337 -0.759 1.00 0.00 C ATOM 191 O ARG A 12 -2.749 -1.678 -0.913 1.00 0.00 O ATOM 192 CB ARG A 12 0.281 -2.532 -1.943 1.00 0.00 C ATOM 193 CG ARG A 12 0.309 -3.259 -3.278 1.00 0.00 C ATOM 194 CD ARG A 12 -0.415 -4.595 -3.204 1.00 0.00 C ATOM 195 NE ARG A 12 -1.821 -4.477 -3.581 1.00 0.00 N ATOM 196 CZ ARG A 12 -2.587 -5.512 -3.921 1.00 0.00 C ATOM 197 NH1 ARG A 12 -2.086 -6.741 -3.934 1.00 0.00 N ATOM 198 NH2 ARG A 12 -3.857 -5.317 -4.249 1.00 0.00 N ATOM 0 H ARG A 12 1.208 -0.253 -1.850 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.197 -1.271 -2.862 1.00 0.00 H new ATOM 0 HB2 ARG A 12 1.297 -2.240 -1.676 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -0.066 -3.219 -1.171 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -0.155 -2.635 -4.042 1.00 0.00 H new ATOM 0 HG3 ARG A 12 1.343 -3.421 -3.583 1.00 0.00 H new ATOM 0 HD2 ARG A 12 0.078 -5.311 -3.861 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -0.343 -4.991 -2.191 1.00 0.00 H new ATOM 0 HE ARG A 12 -2.241 -3.547 -3.584 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -1.110 -6.896 -3.683 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -2.677 -7.530 -4.195 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -4.247 -4.374 -4.241 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -4.444 -6.110 -4.509 1.00 0.00 H new ATOM 212 N MET A 13 -1.071 -0.995 0.422 1.00 0.00 N ATOM 213 CA MET A 13 -1.885 -1.001 1.630 1.00 0.00 C ATOM 214 C MET A 13 -2.983 0.056 1.553 1.00 0.00 C ATOM 215 O MET A 13 -4.135 -0.206 1.899 1.00 0.00 O ATOM 216 CB MET A 13 -1.008 -0.756 2.861 1.00 0.00 C ATOM 217 CG MET A 13 -1.333 -1.671 4.030 1.00 0.00 C ATOM 218 SD MET A 13 -0.829 -0.976 5.616 1.00 0.00 S ATOM 219 CE MET A 13 -1.596 -2.130 6.751 1.00 0.00 C ATOM 0 H MET A 13 -0.102 -0.711 0.567 1.00 0.00 H new ATOM 0 HA MET A 13 -2.356 -1.980 1.717 1.00 0.00 H new ATOM 0 HB2 MET A 13 0.038 -0.891 2.585 1.00 0.00 H new ATOM 0 HB3 MET A 13 -1.123 0.280 3.178 1.00 0.00 H new ATOM 0 HG2 MET A 13 -2.405 -1.865 4.047 1.00 0.00 H new ATOM 0 HG3 MET A 13 -0.837 -2.631 3.884 1.00 0.00 H new ATOM 0 HE1 MET A 13 -1.375 -1.834 7.776 1.00 0.00 H new ATOM 0 HE2 MET A 13 -2.675 -2.128 6.598 1.00 0.00 H new ATOM 0 HE3 MET A 13 -1.206 -3.132 6.571 1.00 0.00 H new ATOM 229 N SER A 14 -2.618 1.250 1.099 1.00 0.00 N ATOM 230 CA SER A 14 -3.572 2.346 0.980 1.00 0.00 C ATOM 231 C SER A 14 -4.624 2.043 -0.079 1.00 0.00 C ATOM 232 O SER A 14 -5.823 2.082 0.195 1.00 0.00 O ATOM 233 CB SER A 14 -2.847 3.649 0.639 1.00 0.00 C ATOM 234 OG SER A 14 -2.504 4.364 1.813 1.00 0.00 O ATOM 0 H SER A 14 -1.669 1.483 0.808 1.00 0.00 H new ATOM 0 HA SER A 14 -4.075 2.459 1.941 1.00 0.00 H new ATOM 0 HB2 SER A 14 -1.946 3.428 0.067 1.00 0.00 H new ATOM 0 HB3 SER A 14 -3.483 4.267 0.005 1.00 0.00 H new ATOM 0 HG SER A 14 -2.040 5.192 1.568 1.00 0.00 H new ATOM 240 N GLU A 15 -4.170 1.737 -1.289 1.00 0.00 N ATOM 241 CA GLU A 15 -5.074 1.422 -2.386 1.00 0.00 C ATOM 242 C GLU A 15 -6.062 0.339 -1.967 1.00 0.00 C ATOM 243 O GLU A 15 -7.248 0.402 -2.294 1.00 0.00 O ATOM 244 CB GLU A 15 -4.278 0.971 -3.612 1.00 0.00 C ATOM 245 CG GLU A 15 -3.607 -0.383 -3.443 1.00 0.00 C ATOM 246 CD GLU A 15 -2.903 -0.846 -4.703 1.00 0.00 C ATOM 247 OE1 GLU A 15 -1.735 -0.453 -4.909 1.00 0.00 O ATOM 248 OE2 GLU A 15 -3.519 -1.601 -5.485 1.00 0.00 O ATOM 0 H GLU A 15 -3.181 1.701 -1.534 1.00 0.00 H new ATOM 0 HA GLU A 15 -5.635 2.320 -2.644 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -4.946 0.930 -4.473 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -3.516 1.718 -3.834 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -2.886 -0.328 -2.628 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -4.355 -1.122 -3.157 1.00 0.00 H new ATOM 255 N TYR A 16 -5.564 -0.647 -1.228 1.00 0.00 N ATOM 256 CA TYR A 16 -6.399 -1.736 -0.746 1.00 0.00 C ATOM 257 C TYR A 16 -7.454 -1.205 0.214 1.00 0.00 C ATOM 258 O TYR A 16 -8.652 -1.396 0.007 1.00 0.00 O ATOM 259 CB TYR A 16 -5.543 -2.791 -0.044 1.00 0.00 C ATOM 260 CG TYR A 16 -6.273 -4.089 0.217 1.00 0.00 C ATOM 261 CD1 TYR A 16 -6.337 -5.080 -0.754 1.00 0.00 C ATOM 262 CD2 TYR A 16 -6.899 -4.323 1.435 1.00 0.00 C ATOM 263 CE1 TYR A 16 -7.004 -6.268 -0.519 1.00 0.00 C ATOM 264 CE2 TYR A 16 -7.567 -5.508 1.678 1.00 0.00 C ATOM 265 CZ TYR A 16 -7.617 -6.476 0.698 1.00 0.00 C ATOM 266 OH TYR A 16 -8.282 -7.658 0.937 1.00 0.00 O ATOM 0 H TYR A 16 -4.585 -0.712 -0.951 1.00 0.00 H new ATOM 0 HA TYR A 16 -6.896 -2.195 -1.601 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -4.662 -2.996 -0.653 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -5.188 -2.387 0.904 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -5.858 -4.920 -1.709 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -6.863 -3.566 2.205 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -7.045 -7.029 -1.285 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -8.047 -5.675 2.631 1.00 0.00 H new ATOM 0 HH TYR A 16 -8.657 -7.645 1.842 1.00 0.00 H new ATOM 276 N ALA A 17 -6.996 -0.527 1.263 1.00 0.00 N ATOM 277 CA ALA A 17 -7.892 0.046 2.261 1.00 0.00 C ATOM 278 C ALA A 17 -8.977 0.891 1.603 1.00 0.00 C ATOM 279 O ALA A 17 -10.157 0.771 1.933 1.00 0.00 O ATOM 280 CB ALA A 17 -7.100 0.883 3.256 1.00 0.00 C ATOM 0 H ALA A 17 -6.006 -0.361 1.443 1.00 0.00 H new ATOM 0 HA ALA A 17 -8.378 -0.772 2.793 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -7.778 1.306 3.997 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -6.364 0.254 3.756 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -6.590 1.689 2.729 1.00 0.00 H new ATOM 286 N ALA A 18 -8.569 1.741 0.667 1.00 0.00 N ATOM 287 CA ALA A 18 -9.505 2.602 -0.045 1.00 0.00 C ATOM 288 C ALA A 18 -10.575 1.779 -0.750 1.00 0.00 C ATOM 289 O ALA A 18 -11.757 1.856 -0.415 1.00 0.00 O ATOM 290 CB ALA A 18 -8.762 3.467 -1.050 1.00 0.00 C ATOM 0 H ALA A 18 -7.595 1.852 0.384 1.00 0.00 H new ATOM 0 HA ALA A 18 -9.996 3.247 0.684 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -9.472 4.106 -1.575 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -8.033 4.087 -0.528 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -8.247 2.829 -1.768 1.00 0.00 H new ATOM 296 N LYS A 19 -10.148 0.991 -1.731 1.00 0.00 N ATOM 297 CA LYS A 19 -11.062 0.147 -2.495 1.00 0.00 C ATOM 298 C LYS A 19 -11.945 -0.691 -1.571 1.00 0.00 C ATOM 299 O LYS A 19 -13.159 -0.763 -1.757 1.00 0.00 O ATOM 300 CB LYS A 19 -10.276 -0.770 -3.433 1.00 0.00 C ATOM 301 CG LYS A 19 -11.021 -1.113 -4.714 1.00 0.00 C ATOM 302 CD LYS A 19 -10.248 -0.673 -5.947 1.00 0.00 C ATOM 303 CE LYS A 19 -10.797 0.626 -6.516 1.00 0.00 C ATOM 304 NZ LYS A 19 -12.208 0.480 -6.971 1.00 0.00 N ATOM 0 H LYS A 19 -9.172 0.919 -2.017 1.00 0.00 H new ATOM 0 HA LYS A 19 -11.706 0.800 -3.084 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -9.331 -0.290 -3.689 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -10.032 -1.693 -2.906 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -11.195 -2.188 -4.758 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -11.999 -0.632 -4.706 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -9.196 -0.543 -5.691 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -10.298 -1.453 -6.706 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -10.739 1.408 -5.758 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -10.177 0.947 -7.353 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -12.387 1.132 -7.761 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -12.372 -0.498 -7.285 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -12.851 0.704 -6.185 1.00 0.00 H new ATOM 318 N ARG A 20 -11.327 -1.323 -0.578 1.00 0.00 N ATOM 319 CA ARG A 20 -12.061 -2.155 0.369 1.00 0.00 C ATOM 320 C ARG A 20 -13.057 -1.324 1.169 1.00 0.00 C ATOM 321 O ARG A 20 -14.240 -1.655 1.244 1.00 0.00 O ATOM 322 CB ARG A 20 -11.094 -2.868 1.312 1.00 0.00 C ATOM 323 CG ARG A 20 -10.870 -4.330 0.962 1.00 0.00 C ATOM 324 CD ARG A 20 -11.823 -5.241 1.722 1.00 0.00 C ATOM 325 NE ARG A 20 -11.108 -6.246 2.506 1.00 0.00 N ATOM 326 CZ ARG A 20 -11.660 -7.374 2.946 1.00 0.00 C ATOM 327 NH1 ARG A 20 -12.932 -7.647 2.682 1.00 0.00 N ATOM 328 NH2 ARG A 20 -10.938 -8.234 3.652 1.00 0.00 N ATOM 0 H ARG A 20 -10.322 -1.275 -0.408 1.00 0.00 H new ATOM 0 HA ARG A 20 -12.617 -2.902 -0.198 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -10.136 -2.349 1.297 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -11.477 -2.801 2.330 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -11.006 -4.473 -0.110 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -9.841 -4.606 1.192 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -12.448 -4.641 2.384 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -12.490 -5.738 1.017 1.00 0.00 H new ATOM 0 HE ARG A 20 -10.128 -6.073 2.729 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -13.492 -6.990 2.139 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -13.349 -8.513 3.022 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -9.960 -8.031 3.858 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -11.361 -9.099 3.989 1.00 0.00 H new ATOM 342 N LEU A 21 -12.569 -0.242 1.764 1.00 0.00 N ATOM 343 CA LEU A 21 -13.413 0.642 2.561 1.00 0.00 C ATOM 344 C LEU A 21 -14.609 1.132 1.750 1.00 0.00 C ATOM 345 O LEU A 21 -15.715 1.268 2.275 1.00 0.00 O ATOM 346 CB LEU A 21 -12.602 1.836 3.065 1.00 0.00 C ATOM 347 CG LEU A 21 -11.845 1.599 4.373 1.00 0.00 C ATOM 348 CD1 LEU A 21 -10.768 2.655 4.564 1.00 0.00 C ATOM 349 CD2 LEU A 21 -12.807 1.595 5.551 1.00 0.00 C ATOM 0 H LEU A 21 -11.592 0.045 1.710 1.00 0.00 H new ATOM 0 HA LEU A 21 -13.784 0.075 3.415 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -11.885 2.120 2.295 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -13.276 2.682 3.201 1.00 0.00 H new ATOM 0 HG LEU A 21 -11.362 0.623 4.321 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -10.240 2.471 5.499 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -10.063 2.610 3.734 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -11.228 3.643 4.596 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -12.252 1.425 6.474 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -13.318 2.556 5.607 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -13.542 0.801 5.418 1.00 0.00 H new