USER MOD reduce.3.24.130724 H: found=0, std=0, add=146, rem=0, adj=3 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+ -128:sc= -0.0141 (180deg=-0.463) 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= -0.319 K(o=-0.32,f=-2.1!) USER MOD ----------------------------------------------------------------- ATOM 43 N GLU A 4 -9.376 -7.642 -1.391 1.00 0.00 N ATOM 44 CA GLU A 4 -9.122 -6.316 -1.942 1.00 0.00 C ATOM 45 C GLU A 4 -8.700 -5.343 -0.846 1.00 0.00 C ATOM 46 O GLU A 4 -7.729 -4.602 -1.000 1.00 0.00 O ATOM 47 CB GLU A 4 -10.368 -5.789 -2.655 1.00 0.00 C ATOM 48 CG GLU A 4 -10.061 -5.013 -3.926 1.00 0.00 C ATOM 49 CD GLU A 4 -10.981 -3.824 -4.119 1.00 0.00 C ATOM 50 OE1 GLU A 4 -11.335 -3.177 -3.111 1.00 0.00 O ATOM 51 OE2 GLU A 4 -11.348 -3.539 -5.278 1.00 0.00 O ATOM 0 HA GLU A 4 -8.308 -6.400 -2.662 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -11.018 -6.629 -2.900 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -10.922 -5.146 -1.972 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -9.028 -4.667 -3.896 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -10.149 -5.679 -4.784 1.00 0.00 H new ATOM 58 N GLU A 5 -9.436 -5.349 0.261 1.00 0.00 N ATOM 59 CA GLU A 5 -9.137 -4.466 1.383 1.00 0.00 C ATOM 60 C GLU A 5 -7.766 -4.780 1.972 1.00 0.00 C ATOM 61 O GLU A 5 -6.984 -3.876 2.264 1.00 0.00 O ATOM 62 CB GLU A 5 -10.211 -4.598 2.463 1.00 0.00 C ATOM 63 CG GLU A 5 -11.536 -3.953 2.087 1.00 0.00 C ATOM 64 CD GLU A 5 -11.559 -2.464 2.368 1.00 0.00 C ATOM 65 OE1 GLU A 5 -10.939 -2.038 3.365 1.00 0.00 O ATOM 66 OE2 GLU A 5 -12.197 -1.723 1.589 1.00 0.00 O ATOM 0 H GLU A 5 -10.243 -5.955 0.405 1.00 0.00 H new ATOM 0 HA GLU A 5 -9.127 -3.441 1.013 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -10.377 -5.655 2.671 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -9.845 -4.146 3.385 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -11.731 -4.122 1.028 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -12.341 -4.436 2.641 1.00 0.00 H new ATOM 73 N ARG A 6 -7.483 -6.067 2.143 1.00 0.00 N ATOM 74 CA ARG A 6 -6.205 -6.499 2.699 1.00 0.00 C ATOM 75 C ARG A 6 -5.064 -6.214 1.727 1.00 0.00 C ATOM 76 O ARG A 6 -3.933 -5.962 2.141 1.00 0.00 O ATOM 77 CB ARG A 6 -6.249 -7.992 3.030 1.00 0.00 C ATOM 78 CG ARG A 6 -5.572 -8.343 4.346 1.00 0.00 C ATOM 79 CD ARG A 6 -4.655 -9.548 4.201 1.00 0.00 C ATOM 80 NE ARG A 6 -3.412 -9.382 4.951 1.00 0.00 N ATOM 81 CZ ARG A 6 -2.313 -10.099 4.730 1.00 0.00 C ATOM 82 NH1 ARG A 6 -2.297 -11.030 3.785 1.00 0.00 N ATOM 83 NH2 ARG A 6 -1.224 -9.883 5.456 1.00 0.00 N ATOM 0 H ARG A 6 -8.119 -6.828 1.905 1.00 0.00 H new ATOM 0 HA ARG A 6 -6.026 -5.936 3.615 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -7.289 -8.317 3.068 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -5.770 -8.549 2.225 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -4.996 -7.487 4.699 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -6.330 -8.551 5.101 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -5.172 -10.442 4.550 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -4.425 -9.704 3.147 1.00 0.00 H new ATOM 0 HE ARG A 6 -3.385 -8.676 5.686 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -3.131 -11.200 3.222 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -1.451 -11.576 3.621 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -1.229 -9.168 6.183 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -0.381 -10.432 5.287 1.00 0.00 H new ATOM 97 N ALA A 7 -5.369 -6.256 0.434 1.00 0.00 N ATOM 98 CA ALA A 7 -4.368 -6.003 -0.596 1.00 0.00 C ATOM 99 C ALA A 7 -4.028 -4.520 -0.676 1.00 0.00 C ATOM 100 O ALA A 7 -2.885 -4.148 -0.945 1.00 0.00 O ATOM 101 CB ALA A 7 -4.859 -6.508 -1.944 1.00 0.00 C ATOM 0 H ALA A 7 -6.301 -6.463 0.075 1.00 0.00 H new ATOM 0 HA ALA A 7 -3.460 -6.543 -0.327 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -4.102 -6.313 -2.703 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -5.045 -7.580 -1.885 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -5.782 -5.993 -2.211 1.00 0.00 H new ATOM 107 N ALA A 8 -5.026 -3.676 -0.441 1.00 0.00 N ATOM 108 CA ALA A 8 -4.832 -2.231 -0.486 1.00 0.00 C ATOM 109 C ALA A 8 -3.871 -1.770 0.605 1.00 0.00 C ATOM 110 O ALA A 8 -3.210 -0.741 0.466 1.00 0.00 O ATOM 111 CB ALA A 8 -6.167 -1.517 -0.351 1.00 0.00 C ATOM 0 H ALA A 8 -5.978 -3.967 -0.217 1.00 0.00 H new ATOM 0 HA ALA A 8 -4.392 -1.978 -1.451 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -6.008 -0.439 -0.386 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -6.823 -1.814 -1.169 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -6.628 -1.785 0.599 1.00 0.00 H new ATOM 117 N ARG A 9 -3.799 -2.534 1.690 1.00 0.00 N ATOM 118 CA ARG A 9 -2.919 -2.200 2.805 1.00 0.00 C ATOM 119 C ARG A 9 -1.452 -2.280 2.391 1.00 0.00 C ATOM 120 O ARG A 9 -0.627 -1.486 2.841 1.00 0.00 O ATOM 121 CB ARG A 9 -3.180 -3.139 3.984 1.00 0.00 C ATOM 122 CG ARG A 9 -4.184 -2.590 4.987 1.00 0.00 C ATOM 123 CD ARG A 9 -5.125 -3.676 5.484 1.00 0.00 C ATOM 124 NE ARG A 9 -5.835 -3.271 6.694 1.00 0.00 N ATOM 125 CZ ARG A 9 -5.298 -3.295 7.912 1.00 0.00 C ATOM 126 NH1 ARG A 9 -4.046 -3.702 8.085 1.00 0.00 N ATOM 127 NH2 ARG A 9 -6.014 -2.911 8.960 1.00 0.00 N ATOM 0 H ARG A 9 -4.339 -3.389 1.821 1.00 0.00 H new ATOM 0 HA ARG A 9 -3.134 -1.175 3.108 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -3.543 -4.094 3.604 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -2.238 -3.337 4.496 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -3.653 -2.152 5.832 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -4.762 -1.790 4.524 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -5.847 -3.916 4.703 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -4.557 -4.585 5.684 1.00 0.00 H new ATOM 0 HE ARG A 9 -6.799 -2.951 6.601 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -3.491 -3.998 7.282 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -3.640 -3.718 9.020 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -6.976 -2.597 8.833 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -5.603 -2.929 9.893 1.00 0.00 H new ATOM 141 N LEU A 10 -1.134 -3.245 1.532 1.00 0.00 N ATOM 142 CA LEU A 10 0.236 -3.427 1.063 1.00 0.00 C ATOM 143 C LEU A 10 0.560 -2.451 -0.062 1.00 0.00 C ATOM 144 O LEU A 10 1.702 -2.016 -0.210 1.00 0.00 O ATOM 145 CB LEU A 10 0.445 -4.863 0.581 1.00 0.00 C ATOM 146 CG LEU A 10 -0.087 -5.946 1.521 1.00 0.00 C ATOM 147 CD1 LEU A 10 -1.381 -6.535 0.981 1.00 0.00 C ATOM 148 CD2 LEU A 10 0.955 -7.036 1.721 1.00 0.00 C ATOM 0 H LEU A 10 -1.804 -3.911 1.148 1.00 0.00 H new ATOM 0 HA LEU A 10 0.908 -3.228 1.898 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.037 -4.978 -0.390 1.00 0.00 H new ATOM 0 HB3 LEU A 10 1.512 -5.027 0.429 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.297 -5.489 2.488 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.744 -7.304 1.664 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.129 -5.748 0.891 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.199 -6.977 0.001 1.00 0.00 H new ATOM 0 HD21 LEU A 10 0.560 -7.798 2.392 1.00 0.00 H new ATOM 0 HD22 LEU A 10 1.197 -7.489 0.760 1.00 0.00 H new ATOM 0 HD23 LEU A 10 1.856 -6.603 2.154 1.00 0.00 H new ATOM 160 N ALA A 11 -0.451 -2.111 -0.852 1.00 0.00 N ATOM 161 CA ALA A 11 -0.273 -1.186 -1.965 1.00 0.00 C ATOM 162 C ALA A 11 -0.370 0.260 -1.494 1.00 0.00 C ATOM 163 O ALA A 11 0.204 1.164 -2.102 1.00 0.00 O ATOM 164 CB ALA A 11 -1.306 -1.461 -3.048 1.00 0.00 C ATOM 0 H ALA A 11 -1.403 -2.462 -0.743 1.00 0.00 H new ATOM 0 HA ALA A 11 0.723 -1.340 -2.380 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -1.162 -0.764 -3.873 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.189 -2.482 -3.411 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.307 -1.335 -2.636 1.00 0.00 H new ATOM 170 N LYS A 12 -1.101 0.472 -0.405 1.00 0.00 N ATOM 171 CA LYS A 12 -1.277 1.807 0.154 1.00 0.00 C ATOM 172 C LYS A 12 -0.109 2.175 1.061 1.00 0.00 C ATOM 173 O LYS A 12 0.339 3.322 1.080 1.00 0.00 O ATOM 174 CB LYS A 12 -2.589 1.879 0.934 1.00 0.00 C ATOM 175 CG LYS A 12 -2.939 3.279 1.409 1.00 0.00 C ATOM 176 CD LYS A 12 -4.443 3.470 1.522 1.00 0.00 C ATOM 177 CE LYS A 12 -5.062 3.833 0.182 1.00 0.00 C ATOM 178 NZ LYS A 12 -5.729 2.666 -0.458 1.00 0.00 N ATOM 0 H LYS A 12 -1.582 -0.266 0.109 1.00 0.00 H new ATOM 0 HA LYS A 12 -1.310 2.521 -0.669 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -3.397 1.505 0.305 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -2.525 1.217 1.797 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -2.474 3.462 2.378 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -2.529 4.013 0.715 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -4.900 2.555 1.899 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -4.657 4.255 2.247 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -5.788 4.633 0.323 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -4.288 4.218 -0.482 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -5.379 2.557 -1.431 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -5.517 1.804 0.085 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.757 2.820 -0.475 1.00 0.00 H new ATOM 192 N MET A 13 0.381 1.195 1.815 1.00 0.00 N ATOM 193 CA MET A 13 1.497 1.417 2.727 1.00 0.00 C ATOM 194 C MET A 13 2.805 1.577 1.958 1.00 0.00 C ATOM 195 O MET A 13 3.700 2.310 2.380 1.00 0.00 O ATOM 196 CB MET A 13 1.613 0.256 3.716 1.00 0.00 C ATOM 197 CG MET A 13 2.701 0.451 4.759 1.00 0.00 C ATOM 198 SD MET A 13 2.051 1.002 6.348 1.00 0.00 S ATOM 199 CE MET A 13 3.046 0.031 7.476 1.00 0.00 C ATOM 0 H MET A 13 0.022 0.240 1.812 1.00 0.00 H new ATOM 0 HA MET A 13 1.305 2.338 3.278 1.00 0.00 H new ATOM 0 HB2 MET A 13 0.656 0.123 4.221 1.00 0.00 H new ATOM 0 HB3 MET A 13 1.811 -0.662 3.164 1.00 0.00 H new ATOM 0 HG2 MET A 13 3.239 -0.487 4.897 1.00 0.00 H new ATOM 0 HG3 MET A 13 3.423 1.182 4.393 1.00 0.00 H new ATOM 0 HE1 MET A 13 2.761 0.261 8.503 1.00 0.00 H new ATOM 0 HE2 MET A 13 2.884 -1.030 7.283 1.00 0.00 H new ATOM 0 HE3 MET A 13 4.099 0.270 7.330 1.00 0.00 H new ATOM 209 N SER A 14 2.911 0.884 0.828 1.00 0.00 N ATOM 210 CA SER A 14 4.110 0.950 0.001 1.00 0.00 C ATOM 211 C SER A 14 4.152 2.249 -0.798 1.00 0.00 C ATOM 212 O SER A 14 5.222 2.804 -1.045 1.00 0.00 O ATOM 213 CB SER A 14 4.166 -0.248 -0.948 1.00 0.00 C ATOM 214 OG SER A 14 5.135 -0.050 -1.963 1.00 0.00 O ATOM 0 H SER A 14 2.181 0.271 0.465 1.00 0.00 H new ATOM 0 HA SER A 14 4.977 0.924 0.661 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.404 -1.151 -0.385 1.00 0.00 H new ATOM 0 HB3 SER A 14 3.187 -0.403 -1.401 1.00 0.00 H new ATOM 0 HG SER A 14 5.152 -0.830 -2.556 1.00 0.00 H new ATOM 220 N ALA A 15 2.979 2.727 -1.200 1.00 0.00 N ATOM 221 CA ALA A 15 2.880 3.959 -1.972 1.00 0.00 C ATOM 222 C ALA A 15 3.171 5.177 -1.101 1.00 0.00 C ATOM 223 O ALA A 15 3.680 6.190 -1.583 1.00 0.00 O ATOM 224 CB ALA A 15 1.501 4.077 -2.603 1.00 0.00 C ATOM 0 H ALA A 15 2.084 2.279 -1.004 1.00 0.00 H new ATOM 0 HA ALA A 15 3.628 3.924 -2.764 1.00 0.00 H new ATOM 0 HB1 ALA A 15 1.441 5.002 -3.177 1.00 0.00 H new ATOM 0 HB2 ALA A 15 1.330 3.228 -3.265 1.00 0.00 H new ATOM 0 HB3 ALA A 15 0.742 4.086 -1.820 1.00 0.00 H new ATOM 230 N TYR A 16 2.844 5.073 0.183 1.00 0.00 N ATOM 231 CA TYR A 16 3.070 6.168 1.119 1.00 0.00 C ATOM 232 C TYR A 16 4.550 6.288 1.470 1.00 0.00 C ATOM 233 O TYR A 16 5.084 7.392 1.584 1.00 0.00 O ATOM 234 CB TYR A 16 2.248 5.955 2.392 1.00 0.00 C ATOM 235 CG TYR A 16 2.396 7.069 3.404 1.00 0.00 C ATOM 236 CD1 TYR A 16 2.311 8.401 3.016 1.00 0.00 C ATOM 237 CD2 TYR A 16 2.622 6.789 4.745 1.00 0.00 C ATOM 238 CE1 TYR A 16 2.446 9.422 3.938 1.00 0.00 C ATOM 239 CE2 TYR A 16 2.758 7.805 5.673 1.00 0.00 C ATOM 240 CZ TYR A 16 2.668 9.119 5.264 1.00 0.00 C ATOM 241 OH TYR A 16 2.804 10.133 6.185 1.00 0.00 O ATOM 0 H TYR A 16 2.422 4.243 0.599 1.00 0.00 H new ATOM 0 HA TYR A 16 2.753 7.094 0.640 1.00 0.00 H new ATOM 0 HB2 TYR A 16 1.196 5.858 2.123 1.00 0.00 H new ATOM 0 HB3 TYR A 16 2.547 5.014 2.854 1.00 0.00 H new ATOM 0 HD1 TYR A 16 2.137 8.642 1.978 1.00 0.00 H new ATOM 0 HD2 TYR A 16 2.693 5.761 5.069 1.00 0.00 H new ATOM 0 HE1 TYR A 16 2.378 10.452 3.621 1.00 0.00 H new ATOM 0 HE2 TYR A 16 2.934 7.571 6.713 1.00 0.00 H new ATOM 0 HH TYR A 16 2.954 9.749 7.074 1.00 0.00 H new ATOM 251 N ALA A 17 5.208 5.145 1.641 1.00 0.00 N ATOM 252 CA ALA A 17 6.626 5.124 1.978 1.00 0.00 C ATOM 253 C ALA A 17 7.484 5.475 0.769 1.00 0.00 C ATOM 254 O ALA A 17 8.562 6.055 0.908 1.00 0.00 O ATOM 255 CB ALA A 17 7.016 3.759 2.527 1.00 0.00 C ATOM 0 H ALA A 17 4.782 4.223 1.552 1.00 0.00 H new ATOM 0 HA ALA A 17 6.803 5.877 2.745 1.00 0.00 H new ATOM 0 HB1 ALA A 17 8.077 3.756 2.775 1.00 0.00 H new ATOM 0 HB2 ALA A 17 6.433 3.547 3.424 1.00 0.00 H new ATOM 0 HB3 ALA A 17 6.817 2.994 1.776 1.00 0.00 H new ATOM 261 N ALA A 18 7.003 5.119 -0.417 1.00 0.00 N ATOM 262 CA ALA A 18 7.728 5.398 -1.651 1.00 0.00 C ATOM 263 C ALA A 18 7.692 6.885 -1.986 1.00 0.00 C ATOM 264 O ALA A 18 8.647 7.430 -2.538 1.00 0.00 O ATOM 265 CB ALA A 18 7.150 4.582 -2.797 1.00 0.00 C ATOM 0 H ALA A 18 6.114 4.637 -0.550 1.00 0.00 H new ATOM 0 HA ALA A 18 8.770 5.112 -1.504 1.00 0.00 H new ATOM 0 HB1 ALA A 18 7.700 4.800 -3.712 1.00 0.00 H new ATOM 0 HB2 ALA A 18 7.235 3.520 -2.566 1.00 0.00 H new ATOM 0 HB3 ALA A 18 6.100 4.841 -2.935 1.00 0.00 H new ATOM 271 N GLN A 19 6.584 7.535 -1.649 1.00 0.00 N ATOM 272 CA GLN A 19 6.423 8.960 -1.914 1.00 0.00 C ATOM 273 C GLN A 19 6.964 9.794 -0.757 1.00 0.00 C ATOM 274 O GLN A 19 7.412 10.925 -0.950 1.00 0.00 O ATOM 275 CB GLN A 19 4.948 9.292 -2.151 1.00 0.00 C ATOM 276 CG GLN A 19 4.734 10.580 -2.931 1.00 0.00 C ATOM 277 CD GLN A 19 3.787 10.402 -4.103 1.00 0.00 C ATOM 278 OE1 GLN A 19 3.578 9.290 -4.584 1.00 0.00 O ATOM 279 NE2 GLN A 19 3.210 11.504 -4.568 1.00 0.00 N ATOM 0 H GLN A 19 5.784 7.098 -1.192 1.00 0.00 H new ATOM 0 HA GLN A 19 6.993 9.204 -2.811 1.00 0.00 H new ATOM 0 HB2 GLN A 19 4.480 8.468 -2.690 1.00 0.00 H new ATOM 0 HB3 GLN A 19 4.442 9.371 -1.189 1.00 0.00 H new ATOM 0 HG2 GLN A 19 4.338 11.344 -2.262 1.00 0.00 H new ATOM 0 HG3 GLN A 19 5.695 10.943 -3.297 1.00 0.00 H new ATOM 0 HE21 GLN A 19 3.413 12.406 -4.138 1.00 0.00 H new ATOM 0 HE22 GLN A 19 2.564 11.448 -5.355 1.00 0.00 H new ATOM 288 N ARG A 20 6.918 9.231 0.448 1.00 0.00 N ATOM 289 CA ARG A 20 7.404 9.924 1.635 1.00 0.00 C ATOM 290 C ARG A 20 8.870 10.313 1.481 1.00 0.00 C ATOM 291 O ARG A 20 9.232 11.480 1.629 1.00 0.00 O ATOM 292 CB ARG A 20 7.225 9.043 2.873 1.00 0.00 C ATOM 293 CG ARG A 20 7.658 9.715 4.166 1.00 0.00 C ATOM 294 CD ARG A 20 6.778 10.911 4.493 1.00 0.00 C ATOM 295 NE ARG A 20 7.207 11.588 5.715 1.00 0.00 N ATOM 296 CZ ARG A 20 6.438 12.426 6.406 1.00 0.00 C ATOM 297 NH1 ARG A 20 5.202 12.692 6.001 1.00 0.00 N ATOM 298 NH2 ARG A 20 6.906 13.000 7.507 1.00 0.00 N ATOM 0 H ARG A 20 6.549 8.297 0.627 1.00 0.00 H new ATOM 0 HA ARG A 20 6.819 10.835 1.756 1.00 0.00 H new ATOM 0 HB2 ARG A 20 6.177 8.756 2.956 1.00 0.00 H new ATOM 0 HB3 ARG A 20 7.797 8.125 2.741 1.00 0.00 H new ATOM 0 HG2 ARG A 20 7.615 8.995 4.984 1.00 0.00 H new ATOM 0 HG3 ARG A 20 8.696 10.038 4.080 1.00 0.00 H new ATOM 0 HD2 ARG A 20 6.800 11.615 3.661 1.00 0.00 H new ATOM 0 HD3 ARG A 20 5.745 10.581 4.605 1.00 0.00 H new ATOM 0 HE ARG A 20 8.150 11.408 6.058 1.00 0.00 H new ATOM 0 HH11 ARG A 20 4.837 12.253 5.156 1.00 0.00 H new ATOM 0 HH12 ARG A 20 4.618 13.335 6.535 1.00 0.00 H new ATOM 0 HH21 ARG A 20 7.855 12.799 7.823 1.00 0.00 H new ATOM 0 HH22 ARG A 20 6.317 13.642 8.037 1.00 0.00 H new ATOM 312 N LEU A 21 9.711 9.327 1.185 1.00 0.00 N ATOM 313 CA LEU A 21 11.139 9.568 1.011 1.00 0.00 C ATOM 314 C LEU A 21 11.395 10.502 -0.167 1.00 0.00 C ATOM 315 O LEU A 21 12.201 11.428 -0.075 1.00 0.00 O ATOM 316 CB LEU A 21 11.879 8.244 0.799 1.00 0.00 C ATOM 317 CG LEU A 21 13.198 8.111 1.566 1.00 0.00 C ATOM 318 CD1 LEU A 21 13.020 7.219 2.785 1.00 0.00 C ATOM 319 CD2 LEU A 21 14.290 7.563 0.659 1.00 0.00 C ATOM 0 H LEU A 21 9.429 8.355 1.061 1.00 0.00 H new ATOM 0 HA LEU A 21 11.514 10.045 1.916 1.00 0.00 H new ATOM 0 HB2 LEU A 21 11.221 7.426 1.093 1.00 0.00 H new ATOM 0 HB3 LEU A 21 12.081 8.124 -0.265 1.00 0.00 H new ATOM 0 HG LEU A 21 13.498 9.102 1.906 1.00 0.00 H new ATOM 0 HD11 LEU A 21 13.968 7.137 3.317 1.00 0.00 H new ATOM 0 HD12 LEU A 21 12.269 7.652 3.446 1.00 0.00 H new ATOM 0 HD13 LEU A 21 12.695 6.228 2.467 1.00 0.00 H new ATOM 0 HD21 LEU A 21 15.220 7.475 1.221 1.00 0.00 H new ATOM 0 HD22 LEU A 21 13.996 6.581 0.288 1.00 0.00 H new ATOM 0 HD23 LEU A 21 14.437 8.240 -0.183 1.00 0.00 H new