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= -0.2 K(o=-0.2,f=-2.4!) USER MOD ----------------------------------------------------------------- ATOM 43 N GLU A 4 -8.939 -7.946 -1.682 1.00 0.00 N ATOM 44 CA GLU A 4 -8.750 -6.596 -2.203 1.00 0.00 C ATOM 45 C GLU A 4 -8.506 -5.606 -1.070 1.00 0.00 C ATOM 46 O GLU A 4 -7.567 -4.811 -1.118 1.00 0.00 O ATOM 47 CB GLU A 4 -9.972 -6.167 -3.018 1.00 0.00 C ATOM 48 CG GLU A 4 -9.871 -6.512 -4.494 1.00 0.00 C ATOM 49 CD GLU A 4 -8.882 -5.632 -5.232 1.00 0.00 C ATOM 50 OE1 GLU A 4 -7.668 -5.920 -5.167 1.00 0.00 O ATOM 51 OE2 GLU A 4 -9.320 -4.656 -5.875 1.00 0.00 O ATOM 0 HA GLU A 4 -7.873 -6.601 -2.851 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -10.860 -6.642 -2.602 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -10.108 -5.091 -2.914 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -9.573 -7.555 -4.600 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -10.854 -6.413 -4.955 1.00 0.00 H new ATOM 58 N GLU A 5 -9.357 -5.659 -0.051 1.00 0.00 N ATOM 59 CA GLU A 5 -9.234 -4.767 1.096 1.00 0.00 C ATOM 60 C GLU A 5 -7.917 -5.002 1.828 1.00 0.00 C ATOM 61 O GLU A 5 -7.219 -4.055 2.191 1.00 0.00 O ATOM 62 CB GLU A 5 -10.408 -4.971 2.054 1.00 0.00 C ATOM 63 CG GLU A 5 -11.754 -4.598 1.454 1.00 0.00 C ATOM 64 CD GLU A 5 -11.958 -3.098 1.371 1.00 0.00 C ATOM 65 OE1 GLU A 5 -11.573 -2.503 0.342 1.00 0.00 O ATOM 66 OE2 GLU A 5 -12.503 -2.518 2.333 1.00 0.00 O ATOM 0 H GLU A 5 -10.140 -6.311 0.004 1.00 0.00 H new ATOM 0 HA GLU A 5 -9.247 -3.740 0.731 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -10.435 -6.015 2.365 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -10.242 -4.375 2.951 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -11.835 -5.028 0.456 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -12.550 -5.037 2.055 1.00 0.00 H new ATOM 73 N ARG A 6 -7.583 -6.270 2.041 1.00 0.00 N ATOM 74 CA ARG A 6 -6.349 -6.630 2.729 1.00 0.00 C ATOM 75 C ARG A 6 -5.132 -6.293 1.873 1.00 0.00 C ATOM 76 O ARG A 6 -4.071 -5.949 2.395 1.00 0.00 O ATOM 77 CB ARG A 6 -6.350 -8.121 3.075 1.00 0.00 C ATOM 78 CG ARG A 6 -6.787 -8.412 4.501 1.00 0.00 C ATOM 79 CD ARG A 6 -5.608 -8.802 5.379 1.00 0.00 C ATOM 80 NE ARG A 6 -6.035 -9.276 6.693 1.00 0.00 N ATOM 81 CZ ARG A 6 -5.197 -9.562 7.687 1.00 0.00 C ATOM 82 NH1 ARG A 6 -3.888 -9.422 7.521 1.00 0.00 N ATOM 83 NH2 ARG A 6 -5.670 -9.988 8.850 1.00 0.00 N ATOM 0 H ARG A 6 -8.150 -7.066 1.747 1.00 0.00 H new ATOM 0 HA ARG A 6 -6.293 -6.051 3.651 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -7.012 -8.645 2.386 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -5.348 -8.522 2.921 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -7.277 -7.533 4.919 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -7.522 -9.217 4.500 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -5.030 -9.582 4.883 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -4.947 -7.944 5.501 1.00 0.00 H new ATOM 0 HE ARG A 6 -7.034 -9.395 6.859 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -3.519 -9.094 6.628 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -3.250 -9.643 8.286 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -6.675 -10.096 8.983 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -5.028 -10.207 9.612 1.00 0.00 H new ATOM 97 N ALA A 7 -5.293 -6.393 0.558 1.00 0.00 N ATOM 98 CA ALA A 7 -4.206 -6.099 -0.369 1.00 0.00 C ATOM 99 C ALA A 7 -3.949 -4.598 -0.453 1.00 0.00 C ATOM 100 O ALA A 7 -2.818 -4.164 -0.677 1.00 0.00 O ATOM 101 CB ALA A 7 -4.523 -6.660 -1.748 1.00 0.00 C ATOM 0 H ALA A 7 -6.165 -6.675 0.110 1.00 0.00 H new ATOM 0 HA ALA A 7 -3.301 -6.576 0.006 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.704 -6.434 -2.430 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -4.651 -7.740 -1.681 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -5.442 -6.208 -2.122 1.00 0.00 H new ATOM 107 N ALA A 8 -5.003 -3.810 -0.272 1.00 0.00 N ATOM 108 CA ALA A 8 -4.890 -2.358 -0.327 1.00 0.00 C ATOM 109 C ALA A 8 -3.919 -1.843 0.731 1.00 0.00 C ATOM 110 O ALA A 8 -3.196 -0.875 0.504 1.00 0.00 O ATOM 111 CB ALA A 8 -6.257 -1.716 -0.150 1.00 0.00 C ATOM 0 H ALA A 8 -5.945 -4.153 -0.086 1.00 0.00 H new ATOM 0 HA ALA A 8 -4.497 -2.085 -1.306 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -6.158 -0.631 -0.193 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -6.922 -2.052 -0.946 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -6.672 -2.004 0.816 1.00 0.00 H new ATOM 117 N ARG A 9 -3.910 -2.498 1.888 1.00 0.00 N ATOM 118 CA ARG A 9 -3.028 -2.107 2.981 1.00 0.00 C ATOM 119 C ARG A 9 -1.564 -2.173 2.553 1.00 0.00 C ATOM 120 O ARG A 9 -0.718 -1.459 3.093 1.00 0.00 O ATOM 121 CB ARG A 9 -3.254 -3.008 4.197 1.00 0.00 C ATOM 122 CG ARG A 9 -2.819 -2.378 5.511 1.00 0.00 C ATOM 123 CD ARG A 9 -3.731 -2.790 6.656 1.00 0.00 C ATOM 124 NE ARG A 9 -3.010 -2.879 7.923 1.00 0.00 N ATOM 125 CZ ARG A 9 -3.602 -2.873 9.116 1.00 0.00 C ATOM 126 NH1 ARG A 9 -4.923 -2.781 9.208 1.00 0.00 N ATOM 127 NH2 ARG A 9 -2.871 -2.959 10.220 1.00 0.00 N ATOM 0 H ARG A 9 -4.504 -3.302 2.092 1.00 0.00 H new ATOM 0 HA ARG A 9 -3.264 -1.077 3.250 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -4.312 -3.262 4.258 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -2.710 -3.941 4.053 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -1.794 -2.674 5.736 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -2.823 -1.292 5.414 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -4.543 -2.069 6.751 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -4.186 -3.754 6.429 1.00 0.00 H new ATOM 0 HE ARG A 9 -1.993 -2.950 7.892 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -5.490 -2.714 8.363 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -5.371 -2.777 10.124 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -1.856 -3.030 10.155 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -3.325 -2.954 11.134 1.00 0.00 H new ATOM 141 N LEU A 10 -1.272 -3.031 1.582 1.00 0.00 N ATOM 142 CA LEU A 10 0.090 -3.188 1.083 1.00 0.00 C ATOM 143 C LEU A 10 0.383 -2.185 -0.027 1.00 0.00 C ATOM 144 O LEU A 10 1.525 -1.767 -0.216 1.00 0.00 O ATOM 145 CB LEU A 10 0.307 -4.611 0.566 1.00 0.00 C ATOM 146 CG LEU A 10 0.100 -5.717 1.603 1.00 0.00 C ATOM 147 CD1 LEU A 10 -1.374 -5.849 1.953 1.00 0.00 C ATOM 148 CD2 LEU A 10 0.648 -7.038 1.087 1.00 0.00 C ATOM 0 H LEU A 10 -1.960 -3.629 1.124 1.00 0.00 H new ATOM 0 HA LEU A 10 0.775 -3.000 1.910 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.372 -4.785 -0.269 1.00 0.00 H new ATOM 0 HB3 LEU A 10 1.321 -4.688 0.173 1.00 0.00 H new ATOM 0 HG LEU A 10 0.645 -5.449 2.508 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.503 -6.640 2.692 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -1.736 -4.906 2.363 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.941 -6.095 1.055 1.00 0.00 H new ATOM 0 HD21 LEU A 10 0.493 -7.814 1.837 1.00 0.00 H new ATOM 0 HD22 LEU A 10 0.130 -7.313 0.168 1.00 0.00 H new ATOM 0 HD23 LEU A 10 1.714 -6.936 0.886 1.00 0.00 H new ATOM 160 N ALA A 11 -0.659 -1.798 -0.757 1.00 0.00 N ATOM 161 CA ALA A 11 -0.513 -0.841 -1.845 1.00 0.00 C ATOM 162 C ALA A 11 -0.592 0.588 -1.323 1.00 0.00 C ATOM 163 O ALA A 11 0.006 1.503 -1.889 1.00 0.00 O ATOM 164 CB ALA A 11 -1.578 -1.078 -2.905 1.00 0.00 C ATOM 0 H ALA A 11 -1.612 -2.133 -0.614 1.00 0.00 H new ATOM 0 HA ALA A 11 0.468 -0.985 -2.297 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -1.456 -0.355 -3.712 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.476 -2.087 -3.304 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.566 -0.962 -2.460 1.00 0.00 H new ATOM 170 N LYS A 12 -1.333 0.768 -0.237 1.00 0.00 N ATOM 171 CA LYS A 12 -1.495 2.082 0.371 1.00 0.00 C ATOM 172 C LYS A 12 -0.251 2.466 1.164 1.00 0.00 C ATOM 173 O LYS A 12 0.291 3.559 0.999 1.00 0.00 O ATOM 174 CB LYS A 12 -2.721 2.087 1.284 1.00 0.00 C ATOM 175 CG LYS A 12 -3.479 3.406 1.281 1.00 0.00 C ATOM 176 CD LYS A 12 -2.744 4.476 2.071 1.00 0.00 C ATOM 177 CE LYS A 12 -3.391 4.712 3.427 1.00 0.00 C ATOM 178 NZ LYS A 12 -2.378 4.970 4.489 1.00 0.00 N ATOM 0 H LYS A 12 -1.832 0.018 0.242 1.00 0.00 H new ATOM 0 HA LYS A 12 -1.637 2.815 -0.423 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -3.396 1.289 0.975 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -2.406 1.861 2.303 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -3.619 3.743 0.254 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -4.472 3.257 1.706 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -1.705 4.178 2.210 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -2.736 5.407 1.504 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -4.072 5.560 3.361 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -3.990 3.843 3.700 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -2.860 5.126 5.398 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -1.743 4.150 4.570 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -1.823 5.814 4.242 1.00 0.00 H new ATOM 192 N MET A 13 0.200 1.559 2.025 1.00 0.00 N ATOM 193 CA MET A 13 1.384 1.801 2.841 1.00 0.00 C ATOM 194 C MET A 13 2.616 1.988 1.961 1.00 0.00 C ATOM 195 O MET A 13 3.439 2.868 2.208 1.00 0.00 O ATOM 196 CB MET A 13 1.606 0.641 3.814 1.00 0.00 C ATOM 197 CG MET A 13 1.025 0.888 5.196 1.00 0.00 C ATOM 198 SD MET A 13 0.356 -0.609 5.945 1.00 0.00 S ATOM 199 CE MET A 13 1.861 -1.517 6.293 1.00 0.00 C ATOM 0 H MET A 13 -0.237 0.650 2.175 1.00 0.00 H new ATOM 0 HA MET A 13 1.223 2.715 3.412 1.00 0.00 H new ATOM 0 HB2 MET A 13 1.160 -0.262 3.397 1.00 0.00 H new ATOM 0 HB3 MET A 13 2.676 0.455 3.907 1.00 0.00 H new ATOM 0 HG2 MET A 13 1.800 1.299 5.844 1.00 0.00 H new ATOM 0 HG3 MET A 13 0.237 1.638 5.126 1.00 0.00 H new ATOM 0 HE1 MET A 13 1.611 -2.470 6.760 1.00 0.00 H new ATOM 0 HE2 MET A 13 2.400 -1.699 5.363 1.00 0.00 H new ATOM 0 HE3 MET A 13 2.489 -0.936 6.968 1.00 0.00 H new ATOM 209 N SER A 14 2.732 1.155 0.932 1.00 0.00 N ATOM 210 CA SER A 14 3.861 1.230 0.014 1.00 0.00 C ATOM 211 C SER A 14 3.850 2.546 -0.755 1.00 0.00 C ATOM 212 O SER A 14 4.899 3.073 -1.121 1.00 0.00 O ATOM 213 CB SER A 14 3.827 0.053 -0.964 1.00 0.00 C ATOM 214 OG SER A 14 5.018 -0.011 -1.727 1.00 0.00 O ATOM 0 H SER A 14 2.058 0.421 0.714 1.00 0.00 H new ATOM 0 HA SER A 14 4.779 1.181 0.600 1.00 0.00 H new ATOM 0 HB2 SER A 14 3.694 -0.878 -0.413 1.00 0.00 H new ATOM 0 HB3 SER A 14 2.970 0.154 -1.630 1.00 0.00 H new ATOM 0 HG SER A 14 4.972 -0.772 -2.343 1.00 0.00 H new ATOM 220 N ALA A 15 2.653 3.074 -0.997 1.00 0.00 N ATOM 221 CA ALA A 15 2.506 4.330 -1.721 1.00 0.00 C ATOM 222 C ALA A 15 2.867 5.519 -0.836 1.00 0.00 C ATOM 223 O ALA A 15 3.385 6.527 -1.315 1.00 0.00 O ATOM 224 CB ALA A 15 1.086 4.472 -2.246 1.00 0.00 C ATOM 0 H ALA A 15 1.773 2.651 -0.702 1.00 0.00 H new ATOM 0 HA ALA A 15 3.195 4.317 -2.566 1.00 0.00 H new ATOM 0 HB1 ALA A 15 0.990 5.415 -2.785 1.00 0.00 H new ATOM 0 HB2 ALA A 15 0.863 3.645 -2.920 1.00 0.00 H new ATOM 0 HB3 ALA A 15 0.386 4.459 -1.410 1.00 0.00 H new ATOM 230 N TYR A 16 2.591 5.391 0.458 1.00 0.00 N ATOM 231 CA TYR A 16 2.887 6.454 1.411 1.00 0.00 C ATOM 232 C TYR A 16 4.384 6.529 1.694 1.00 0.00 C ATOM 233 O TYR A 16 4.935 7.611 1.894 1.00 0.00 O ATOM 234 CB TYR A 16 2.120 6.226 2.715 1.00 0.00 C ATOM 235 CG TYR A 16 2.219 7.381 3.686 1.00 0.00 C ATOM 236 CD1 TYR A 16 1.386 8.487 3.567 1.00 0.00 C ATOM 237 CD2 TYR A 16 3.145 7.365 4.722 1.00 0.00 C ATOM 238 CE1 TYR A 16 1.473 9.544 4.453 1.00 0.00 C ATOM 239 CE2 TYR A 16 3.237 8.418 5.612 1.00 0.00 C ATOM 240 CZ TYR A 16 2.400 9.505 5.473 1.00 0.00 C ATOM 241 OH TYR A 16 2.489 10.555 6.356 1.00 0.00 O ATOM 0 H TYR A 16 2.163 4.562 0.870 1.00 0.00 H new ATOM 0 HA TYR A 16 2.571 7.400 0.972 1.00 0.00 H new ATOM 0 HB2 TYR A 16 1.070 6.047 2.483 1.00 0.00 H new ATOM 0 HB3 TYR A 16 2.498 5.324 3.196 1.00 0.00 H new ATOM 0 HD1 TYR A 16 0.659 8.521 2.769 1.00 0.00 H new ATOM 0 HD2 TYR A 16 3.803 6.516 4.833 1.00 0.00 H new ATOM 0 HE1 TYR A 16 0.818 10.396 4.347 1.00 0.00 H new ATOM 0 HE2 TYR A 16 3.961 8.390 6.413 1.00 0.00 H new ATOM 0 HH TYR A 16 3.191 10.370 7.014 1.00 0.00 H new ATOM 251 N ALA A 17 5.036 5.371 1.709 1.00 0.00 N ATOM 252 CA ALA A 17 6.470 5.307 1.967 1.00 0.00 C ATOM 253 C ALA A 17 7.268 5.605 0.703 1.00 0.00 C ATOM 254 O ALA A 17 8.368 6.154 0.766 1.00 0.00 O ATOM 255 CB ALA A 17 6.845 3.941 2.522 1.00 0.00 C ATOM 0 H ALA A 17 4.595 4.466 1.546 1.00 0.00 H new ATOM 0 HA ALA A 17 6.716 6.068 2.708 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.918 3.907 2.710 1.00 0.00 H new ATOM 0 HB2 ALA A 17 6.307 3.767 3.454 1.00 0.00 H new ATOM 0 HB3 ALA A 17 6.578 3.169 1.800 1.00 0.00 H new ATOM 261 N ALA A 18 6.706 5.240 -0.445 1.00 0.00 N ATOM 262 CA ALA A 18 7.366 5.469 -1.725 1.00 0.00 C ATOM 263 C ALA A 18 7.574 6.958 -1.975 1.00 0.00 C ATOM 264 O ALA A 18 8.640 7.379 -2.425 1.00 0.00 O ATOM 265 CB ALA A 18 6.556 4.850 -2.854 1.00 0.00 C ATOM 0 H ALA A 18 5.796 4.785 -0.515 1.00 0.00 H new ATOM 0 HA ALA A 18 8.346 4.992 -1.692 1.00 0.00 H new ATOM 0 HB1 ALA A 18 7.060 5.028 -3.804 1.00 0.00 H new ATOM 0 HB2 ALA A 18 6.463 3.777 -2.689 1.00 0.00 H new ATOM 0 HB3 ALA A 18 5.564 5.301 -2.880 1.00 0.00 H new ATOM 271 N GLN A 19 6.550 7.751 -1.679 1.00 0.00 N ATOM 272 CA GLN A 19 6.621 9.196 -1.872 1.00 0.00 C ATOM 273 C GLN A 19 7.460 9.848 -0.779 1.00 0.00 C ATOM 274 O GLN A 19 8.141 10.846 -1.017 1.00 0.00 O ATOM 275 CB GLN A 19 5.215 9.800 -1.881 1.00 0.00 C ATOM 276 CG GLN A 19 5.192 11.283 -2.214 1.00 0.00 C ATOM 277 CD GLN A 19 3.943 11.693 -2.970 1.00 0.00 C ATOM 278 OE1 GLN A 19 3.256 10.855 -3.557 1.00 0.00 O ATOM 279 NE2 GLN A 19 3.640 12.986 -2.957 1.00 0.00 N ATOM 0 H GLN A 19 5.661 7.419 -1.305 1.00 0.00 H new ATOM 0 HA GLN A 19 7.097 9.387 -2.834 1.00 0.00 H new ATOM 0 HB2 GLN A 19 4.603 9.264 -2.606 1.00 0.00 H new ATOM 0 HB3 GLN A 19 4.757 9.648 -0.903 1.00 0.00 H new ATOM 0 HG2 GLN A 19 5.259 11.860 -1.291 1.00 0.00 H new ATOM 0 HG3 GLN A 19 6.070 11.531 -2.810 1.00 0.00 H new ATOM 0 HE21 GLN A 19 4.238 13.645 -2.458 1.00 0.00 H new ATOM 0 HE22 GLN A 19 2.810 13.320 -3.446 1.00 0.00 H new ATOM 288 N ARG A 20 7.407 9.277 0.420 1.00 0.00 N ATOM 289 CA ARG A 20 8.163 9.803 1.551 1.00 0.00 C ATOM 290 C ARG A 20 9.663 9.678 1.307 1.00 0.00 C ATOM 291 O ARG A 20 10.432 10.581 1.633 1.00 0.00 O ATOM 292 CB ARG A 20 7.779 9.064 2.834 1.00 0.00 C ATOM 293 CG ARG A 20 7.751 9.957 4.064 1.00 0.00 C ATOM 294 CD ARG A 20 6.372 9.982 4.707 1.00 0.00 C ATOM 295 NE ARG A 20 6.447 9.919 6.165 1.00 0.00 N ATOM 296 CZ ARG A 20 6.862 8.849 6.840 1.00 0.00 C ATOM 297 NH1 ARG A 20 7.241 7.754 6.194 1.00 0.00 N ATOM 298 NH2 ARG A 20 6.897 8.876 8.165 1.00 0.00 N ATOM 0 H ARG A 20 6.849 8.450 0.633 1.00 0.00 H new ATOM 0 HA ARG A 20 7.918 10.859 1.661 1.00 0.00 H new ATOM 0 HB2 ARG A 20 6.797 8.610 2.702 1.00 0.00 H new ATOM 0 HB3 ARG A 20 8.486 8.251 3.001 1.00 0.00 H new ATOM 0 HG2 ARG A 20 8.484 9.603 4.788 1.00 0.00 H new ATOM 0 HG3 ARG A 20 8.042 10.970 3.786 1.00 0.00 H new ATOM 0 HD2 ARG A 20 5.850 10.891 4.410 1.00 0.00 H new ATOM 0 HD3 ARG A 20 5.784 9.142 4.337 1.00 0.00 H new ATOM 0 HE ARG A 20 6.165 10.743 6.697 1.00 0.00 H new ATOM 0 HH11 ARG A 20 7.215 7.729 5.175 1.00 0.00 H new ATOM 0 HH12 ARG A 20 7.558 6.937 6.717 1.00 0.00 H new ATOM 0 HH21 ARG A 20 6.606 9.716 8.666 1.00 0.00 H new ATOM 0 HH22 ARG A 20 7.215 8.057 8.684 1.00 0.00 H new ATOM 312 N LEU A 21 10.072 8.552 0.730 1.00 0.00 N ATOM 313 CA LEU A 21 11.480 8.309 0.442 1.00 0.00 C ATOM 314 C LEU A 21 11.866 8.884 -0.916 1.00 0.00 C ATOM 315 O LEU A 21 12.875 9.578 -1.045 1.00 0.00 O ATOM 316 CB LEU A 21 11.778 6.808 0.476 1.00 0.00 C ATOM 317 CG LEU A 21 13.263 6.443 0.475 1.00 0.00 C ATOM 318 CD1 LEU A 21 13.770 6.262 1.897 1.00 0.00 C ATOM 319 CD2 LEU A 21 13.501 5.181 -0.342 1.00 0.00 C ATOM 0 H LEU A 21 9.448 7.794 0.453 1.00 0.00 H new ATOM 0 HA LEU A 21 12.072 8.808 1.209 1.00 0.00 H new ATOM 0 HB2 LEU A 21 11.315 6.381 1.366 1.00 0.00 H new ATOM 0 HB3 LEU A 21 11.304 6.339 -0.386 1.00 0.00 H new ATOM 0 HG LEU A 21 13.818 7.261 0.015 1.00 0.00 H new ATOM 0 HD11 LEU A 21 14.828 6.003 1.876 1.00 0.00 H new ATOM 0 HD12 LEU A 21 13.635 7.190 2.452 1.00 0.00 H new ATOM 0 HD13 LEU A 21 13.210 5.463 2.384 1.00 0.00 H new ATOM 0 HD21 LEU A 21 14.563 4.936 -0.332 1.00 0.00 H new ATOM 0 HD22 LEU A 21 12.934 4.356 0.089 1.00 0.00 H new ATOM 0 HD23 LEU A 21 13.177 5.346 -1.369 1.00 0.00 H new