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+ -104:sc= -0.375 (180deg=-1.19!) 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= -0.137 X(o=-0.14,f=0) USER MOD ----------------------------------------------------------------- ATOM 43 N GLU A 4 -9.555 -8.056 -1.369 1.00 0.00 N ATOM 44 CA GLU A 4 -9.118 -6.863 -2.087 1.00 0.00 C ATOM 45 C GLU A 4 -8.708 -5.763 -1.114 1.00 0.00 C ATOM 46 O GLU A 4 -7.707 -5.077 -1.322 1.00 0.00 O ATOM 47 CB GLU A 4 -10.233 -6.358 -3.006 1.00 0.00 C ATOM 48 CG GLU A 4 -9.810 -5.205 -3.899 1.00 0.00 C ATOM 49 CD GLU A 4 -10.398 -3.878 -3.459 1.00 0.00 C ATOM 50 OE1 GLU A 4 -9.798 -3.225 -2.579 1.00 0.00 O ATOM 51 OE2 GLU A 4 -11.458 -3.493 -3.995 1.00 0.00 O ATOM 0 HA GLU A 4 -8.251 -7.130 -2.692 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -10.579 -7.182 -3.630 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -11.080 -6.043 -2.396 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -8.722 -5.133 -3.902 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -10.118 -5.412 -4.924 1.00 0.00 H new ATOM 58 N GLU A 5 -9.488 -5.600 -0.049 1.00 0.00 N ATOM 59 CA GLU A 5 -9.206 -4.583 0.957 1.00 0.00 C ATOM 60 C GLU A 5 -7.880 -4.863 1.656 1.00 0.00 C ATOM 61 O GLU A 5 -7.179 -3.941 2.071 1.00 0.00 O ATOM 62 CB GLU A 5 -10.337 -4.528 1.986 1.00 0.00 C ATOM 63 CG GLU A 5 -11.609 -3.884 1.458 1.00 0.00 C ATOM 64 CD GLU A 5 -12.593 -3.550 2.562 1.00 0.00 C ATOM 65 OE1 GLU A 5 -12.951 -4.464 3.335 1.00 0.00 O ATOM 66 OE2 GLU A 5 -13.008 -2.376 2.653 1.00 0.00 O ATOM 0 H GLU A 5 -10.320 -6.159 0.139 1.00 0.00 H new ATOM 0 HA GLU A 5 -9.134 -3.619 0.454 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -10.564 -5.541 2.319 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -9.995 -3.974 2.860 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -11.353 -2.973 0.916 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -12.084 -4.557 0.744 1.00 0.00 H new ATOM 73 N ARG A 6 -7.543 -6.143 1.785 1.00 0.00 N ATOM 74 CA ARG A 6 -6.302 -6.546 2.435 1.00 0.00 C ATOM 75 C ARG A 6 -5.094 -6.179 1.578 1.00 0.00 C ATOM 76 O ARG A 6 -4.069 -5.731 2.093 1.00 0.00 O ATOM 77 CB ARG A 6 -6.310 -8.050 2.709 1.00 0.00 C ATOM 78 CG ARG A 6 -5.418 -8.462 3.868 1.00 0.00 C ATOM 79 CD ARG A 6 -6.010 -9.632 4.638 1.00 0.00 C ATOM 80 NE ARG A 6 -5.627 -10.918 4.062 1.00 0.00 N ATOM 81 CZ ARG A 6 -5.726 -12.079 4.706 1.00 0.00 C ATOM 82 NH1 ARG A 6 -6.196 -12.118 5.947 1.00 0.00 N ATOM 83 NH2 ARG A 6 -5.355 -13.202 4.109 1.00 0.00 N ATOM 0 H ARG A 6 -8.113 -6.919 1.447 1.00 0.00 H new ATOM 0 HA ARG A 6 -6.228 -6.012 3.382 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -7.332 -8.367 2.917 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -5.990 -8.576 1.810 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -4.432 -8.735 3.491 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -5.279 -7.615 4.540 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -5.679 -9.587 5.676 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -7.097 -9.548 4.646 1.00 0.00 H new ATOM 0 HE ARG A 6 -5.262 -10.927 3.110 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -6.483 -11.256 6.411 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -6.270 -13.010 6.436 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -4.993 -13.177 3.156 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -5.431 -14.091 4.603 1.00 0.00 H new ATOM 97 N ALA A 7 -5.222 -6.373 0.270 1.00 0.00 N ATOM 98 CA ALA A 7 -4.141 -6.064 -0.658 1.00 0.00 C ATOM 99 C ALA A 7 -3.881 -4.562 -0.717 1.00 0.00 C ATOM 100 O ALA A 7 -2.752 -4.126 -0.945 1.00 0.00 O ATOM 101 CB ALA A 7 -4.465 -6.600 -2.043 1.00 0.00 C ATOM 0 H ALA A 7 -6.064 -6.743 -0.171 1.00 0.00 H new ATOM 0 HA ALA A 7 -3.235 -6.549 -0.296 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.649 -6.362 -2.725 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -4.593 -7.681 -1.994 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -5.386 -6.142 -2.404 1.00 0.00 H new ATOM 107 N ALA A 8 -4.932 -3.777 -0.511 1.00 0.00 N ATOM 108 CA ALA A 8 -4.817 -2.324 -0.540 1.00 0.00 C ATOM 109 C ALA A 8 -3.884 -1.820 0.557 1.00 0.00 C ATOM 110 O ALA A 8 -3.292 -0.748 0.435 1.00 0.00 O ATOM 111 CB ALA A 8 -6.190 -1.684 -0.400 1.00 0.00 C ATOM 0 H ALA A 8 -5.873 -4.122 -0.322 1.00 0.00 H new ATOM 0 HA ALA A 8 -4.389 -2.040 -1.501 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -6.090 -0.599 -0.423 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -6.828 -2.007 -1.223 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -6.638 -1.987 0.547 1.00 0.00 H new ATOM 117 N ARG A 9 -3.758 -2.598 1.628 1.00 0.00 N ATOM 118 CA ARG A 9 -2.897 -2.227 2.745 1.00 0.00 C ATOM 119 C ARG A 9 -1.432 -2.202 2.321 1.00 0.00 C ATOM 120 O ARG A 9 -0.707 -1.250 2.611 1.00 0.00 O ATOM 121 CB ARG A 9 -3.090 -3.202 3.909 1.00 0.00 C ATOM 122 CG ARG A 9 -3.481 -2.523 5.212 1.00 0.00 C ATOM 123 CD ARG A 9 -4.940 -2.774 5.558 1.00 0.00 C ATOM 124 NE ARG A 9 -5.289 -2.246 6.875 1.00 0.00 N ATOM 125 CZ ARG A 9 -5.547 -0.963 7.116 1.00 0.00 C ATOM 126 NH1 ARG A 9 -5.496 -0.073 6.133 1.00 0.00 N ATOM 127 NH2 ARG A 9 -5.859 -0.569 8.343 1.00 0.00 N ATOM 0 H ARG A 9 -4.241 -3.489 1.745 1.00 0.00 H new ATOM 0 HA ARG A 9 -3.176 -1.225 3.070 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -3.859 -3.927 3.641 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -2.166 -3.760 4.062 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -2.847 -2.890 6.019 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -3.305 -1.450 5.131 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -5.576 -2.313 4.802 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -5.140 -3.845 5.532 1.00 0.00 H new ATOM 0 HE ARG A 9 -5.338 -2.900 7.656 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -5.258 -0.371 5.187 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -5.695 0.909 6.323 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -5.901 -1.249 9.102 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -6.057 0.414 8.528 1.00 0.00 H new ATOM 141 N LEU A 10 -1.000 -3.254 1.632 1.00 0.00 N ATOM 142 CA LEU A 10 0.379 -3.353 1.170 1.00 0.00 C ATOM 143 C LEU A 10 0.649 -2.367 0.038 1.00 0.00 C ATOM 144 O LEU A 10 1.778 -1.909 -0.143 1.00 0.00 O ATOM 145 CB LEU A 10 0.683 -4.777 0.703 1.00 0.00 C ATOM 146 CG LEU A 10 0.150 -5.885 1.615 1.00 0.00 C ATOM 147 CD1 LEU A 10 -1.178 -6.412 1.096 1.00 0.00 C ATOM 148 CD2 LEU A 10 1.165 -7.013 1.732 1.00 0.00 C ATOM 0 H LEU A 10 -1.586 -4.050 1.382 1.00 0.00 H new ATOM 0 HA LEU A 10 1.032 -3.105 2.007 1.00 0.00 H new ATOM 0 HB2 LEU A 10 0.263 -4.914 -0.293 1.00 0.00 H new ATOM 0 HB3 LEU A 10 1.763 -4.890 0.612 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.013 -5.465 2.608 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.541 -7.199 1.757 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -1.905 -5.600 1.065 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.042 -6.816 0.093 1.00 0.00 H new ATOM 0 HD21 LEU A 10 0.770 -7.792 2.384 1.00 0.00 H new ATOM 0 HD22 LEU A 10 1.360 -7.431 0.744 1.00 0.00 H new ATOM 0 HD23 LEU A 10 2.093 -6.625 2.152 1.00 0.00 H new ATOM 160 N ALA A 11 -0.392 -2.041 -0.722 1.00 0.00 N ATOM 161 CA ALA A 11 -0.264 -1.108 -1.835 1.00 0.00 C ATOM 162 C ALA A 11 -0.402 0.332 -1.357 1.00 0.00 C ATOM 163 O ALA A 11 0.165 1.250 -1.949 1.00 0.00 O ATOM 164 CB ALA A 11 -1.302 -1.416 -2.903 1.00 0.00 C ATOM 0 H ALA A 11 -1.333 -2.409 -0.587 1.00 0.00 H new ATOM 0 HA ALA A 11 0.729 -1.227 -2.268 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -1.195 -0.712 -3.728 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.155 -2.431 -3.271 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.301 -1.326 -2.476 1.00 0.00 H new ATOM 170 N LYS A 12 -1.161 0.521 -0.283 1.00 0.00 N ATOM 171 CA LYS A 12 -1.376 1.848 0.279 1.00 0.00 C ATOM 172 C LYS A 12 -0.200 2.265 1.155 1.00 0.00 C ATOM 173 O LYS A 12 0.282 3.394 1.067 1.00 0.00 O ATOM 174 CB LYS A 12 -2.669 1.869 1.096 1.00 0.00 C ATOM 175 CG LYS A 12 -3.057 3.253 1.586 1.00 0.00 C ATOM 176 CD LYS A 12 -3.764 4.050 0.503 1.00 0.00 C ATOM 177 CE LYS A 12 -5.057 3.377 0.069 1.00 0.00 C ATOM 178 NZ LYS A 12 -4.891 2.622 -1.203 1.00 0.00 N ATOM 0 H LYS A 12 -1.638 -0.230 0.216 1.00 0.00 H new ATOM 0 HA LYS A 12 -1.460 2.558 -0.544 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -3.480 1.468 0.488 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -2.557 1.207 1.955 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -3.708 3.163 2.456 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -2.165 3.789 1.909 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -3.980 5.053 0.871 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -3.104 4.161 -0.357 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -5.393 2.698 0.853 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -5.834 4.131 -0.055 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -5.320 3.159 -1.984 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -3.878 2.482 -1.394 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -5.359 1.697 -1.121 1.00 0.00 H new ATOM 192 N MET A 13 0.259 1.346 1.997 1.00 0.00 N ATOM 193 CA MET A 13 1.381 1.618 2.888 1.00 0.00 C ATOM 194 C MET A 13 2.677 1.763 2.099 1.00 0.00 C ATOM 195 O MET A 13 3.555 2.545 2.464 1.00 0.00 O ATOM 196 CB MET A 13 1.522 0.499 3.923 1.00 0.00 C ATOM 197 CG MET A 13 1.897 0.996 5.309 1.00 0.00 C ATOM 198 SD MET A 13 3.674 0.955 5.605 1.00 0.00 S ATOM 199 CE MET A 13 3.893 2.453 6.561 1.00 0.00 C ATOM 0 H MET A 13 -0.128 0.406 2.081 1.00 0.00 H new ATOM 0 HA MET A 13 1.183 2.557 3.405 1.00 0.00 H new ATOM 0 HB2 MET A 13 0.581 -0.048 3.985 1.00 0.00 H new ATOM 0 HB3 MET A 13 2.279 -0.207 3.582 1.00 0.00 H new ATOM 0 HG2 MET A 13 1.535 2.017 5.435 1.00 0.00 H new ATOM 0 HG3 MET A 13 1.394 0.385 6.058 1.00 0.00 H new ATOM 0 HE1 MET A 13 4.945 2.568 6.821 1.00 0.00 H new ATOM 0 HE2 MET A 13 3.569 3.311 5.972 1.00 0.00 H new ATOM 0 HE3 MET A 13 3.298 2.393 7.472 1.00 0.00 H new ATOM 209 N SER A 14 2.789 1.007 1.012 1.00 0.00 N ATOM 210 CA SER A 14 3.978 1.052 0.168 1.00 0.00 C ATOM 211 C SER A 14 4.025 2.347 -0.636 1.00 0.00 C ATOM 212 O SER A 14 5.101 2.871 -0.924 1.00 0.00 O ATOM 213 CB SER A 14 4.003 -0.150 -0.779 1.00 0.00 C ATOM 214 OG SER A 14 5.243 -0.239 -1.458 1.00 0.00 O ATOM 0 H SER A 14 2.071 0.356 0.695 1.00 0.00 H new ATOM 0 HA SER A 14 4.854 1.014 0.815 1.00 0.00 H new ATOM 0 HB2 SER A 14 3.828 -1.066 -0.214 1.00 0.00 H new ATOM 0 HB3 SER A 14 3.194 -0.063 -1.504 1.00 0.00 H new ATOM 0 HG SER A 14 5.234 -1.016 -2.055 1.00 0.00 H new ATOM 220 N ALA A 15 2.852 2.859 -0.994 1.00 0.00 N ATOM 221 CA ALA A 15 2.759 4.092 -1.765 1.00 0.00 C ATOM 222 C ALA A 15 3.191 5.293 -0.931 1.00 0.00 C ATOM 223 O ALA A 15 3.873 6.191 -1.424 1.00 0.00 O ATOM 224 CB ALA A 15 1.341 4.287 -2.279 1.00 0.00 C ATOM 0 H ALA A 15 1.952 2.438 -0.762 1.00 0.00 H new ATOM 0 HA ALA A 15 3.434 4.011 -2.617 1.00 0.00 H new ATOM 0 HB1 ALA A 15 1.286 5.212 -2.853 1.00 0.00 H new ATOM 0 HB2 ALA A 15 1.067 3.447 -2.917 1.00 0.00 H new ATOM 0 HB3 ALA A 15 0.653 4.342 -1.436 1.00 0.00 H new ATOM 230 N TYR A 16 2.789 5.303 0.336 1.00 0.00 N ATOM 231 CA TYR A 16 3.135 6.393 1.240 1.00 0.00 C ATOM 232 C TYR A 16 4.632 6.397 1.539 1.00 0.00 C ATOM 233 O TYR A 16 5.229 7.450 1.759 1.00 0.00 O ATOM 234 CB TYR A 16 2.344 6.277 2.543 1.00 0.00 C ATOM 235 CG TYR A 16 2.521 7.458 3.469 1.00 0.00 C ATOM 236 CD1 TYR A 16 1.749 8.604 3.320 1.00 0.00 C ATOM 237 CD2 TYR A 16 3.460 7.429 4.492 1.00 0.00 C ATOM 238 CE1 TYR A 16 1.909 9.686 4.165 1.00 0.00 C ATOM 239 CE2 TYR A 16 3.626 8.506 5.341 1.00 0.00 C ATOM 240 CZ TYR A 16 2.848 9.633 5.172 1.00 0.00 C ATOM 241 OH TYR A 16 3.009 10.708 6.015 1.00 0.00 O ATOM 0 H TYR A 16 2.223 4.568 0.760 1.00 0.00 H new ATOM 0 HA TYR A 16 2.877 7.332 0.750 1.00 0.00 H new ATOM 0 HB2 TYR A 16 1.286 6.168 2.307 1.00 0.00 H new ATOM 0 HB3 TYR A 16 2.650 5.369 3.064 1.00 0.00 H new ATOM 0 HD1 TYR A 16 1.012 8.650 2.531 1.00 0.00 H new ATOM 0 HD2 TYR A 16 4.071 6.549 4.626 1.00 0.00 H new ATOM 0 HE1 TYR A 16 1.301 10.569 4.037 1.00 0.00 H new ATOM 0 HE2 TYR A 16 4.360 8.466 6.132 1.00 0.00 H new ATOM 0 HH TYR A 16 3.710 10.508 6.670 1.00 0.00 H new ATOM 251 N ALA A 17 5.231 5.211 1.545 1.00 0.00 N ATOM 252 CA ALA A 17 6.657 5.076 1.816 1.00 0.00 C ATOM 253 C ALA A 17 7.489 5.603 0.652 1.00 0.00 C ATOM 254 O ALA A 17 8.518 6.248 0.853 1.00 0.00 O ATOM 255 CB ALA A 17 7.005 3.623 2.102 1.00 0.00 C ATOM 0 H ALA A 17 4.751 4.329 1.365 1.00 0.00 H new ATOM 0 HA ALA A 17 6.893 5.674 2.696 1.00 0.00 H new ATOM 0 HB1 ALA A 17 8.073 3.537 2.303 1.00 0.00 H new ATOM 0 HB2 ALA A 17 6.444 3.279 2.971 1.00 0.00 H new ATOM 0 HB3 ALA A 17 6.748 3.010 1.238 1.00 0.00 H new ATOM 261 N ALA A 18 7.038 5.322 -0.566 1.00 0.00 N ATOM 262 CA ALA A 18 7.740 5.768 -1.763 1.00 0.00 C ATOM 263 C ALA A 18 7.728 7.289 -1.872 1.00 0.00 C ATOM 264 O ALA A 18 8.758 7.911 -2.130 1.00 0.00 O ATOM 265 CB ALA A 18 7.119 5.143 -3.003 1.00 0.00 C ATOM 0 H ALA A 18 6.189 4.787 -0.750 1.00 0.00 H new ATOM 0 HA ALA A 18 8.778 5.444 -1.687 1.00 0.00 H new ATOM 0 HB1 ALA A 18 7.653 5.485 -3.889 1.00 0.00 H new ATOM 0 HB2 ALA A 18 7.186 4.057 -2.935 1.00 0.00 H new ATOM 0 HB3 ALA A 18 6.072 5.438 -3.074 1.00 0.00 H new ATOM 271 N GLN A 19 6.555 7.882 -1.673 1.00 0.00 N ATOM 272 CA GLN A 19 6.409 9.331 -1.750 1.00 0.00 C ATOM 273 C GLN A 19 7.114 10.012 -0.581 1.00 0.00 C ATOM 274 O GLN A 19 7.608 11.132 -0.709 1.00 0.00 O ATOM 275 CB GLN A 19 4.928 9.715 -1.762 1.00 0.00 C ATOM 276 CG GLN A 19 4.163 9.151 -2.948 1.00 0.00 C ATOM 277 CD GLN A 19 2.750 9.693 -3.041 1.00 0.00 C ATOM 278 OE1 GLN A 19 2.309 10.129 -4.104 1.00 0.00 O ATOM 279 NE2 GLN A 19 2.032 9.669 -1.925 1.00 0.00 N ATOM 0 H GLN A 19 5.693 7.382 -1.457 1.00 0.00 H new ATOM 0 HA GLN A 19 6.872 9.669 -2.677 1.00 0.00 H new ATOM 0 HB2 GLN A 19 4.463 9.365 -0.841 1.00 0.00 H new ATOM 0 HB3 GLN A 19 4.843 10.802 -1.769 1.00 0.00 H new ATOM 0 HG2 GLN A 19 4.700 9.386 -3.867 1.00 0.00 H new ATOM 0 HG3 GLN A 19 4.127 8.064 -2.869 1.00 0.00 H new ATOM 0 HE21 GLN A 19 2.438 9.298 -1.066 1.00 0.00 H new ATOM 0 HE22 GLN A 19 1.075 10.021 -1.927 1.00 0.00 H new ATOM 288 N ARG A 20 7.156 9.327 0.557 1.00 0.00 N ATOM 289 CA ARG A 20 7.801 9.868 1.749 1.00 0.00 C ATOM 290 C ARG A 20 9.296 10.061 1.519 1.00 0.00 C ATOM 291 O ARG A 20 9.872 11.069 1.928 1.00 0.00 O ATOM 292 CB ARG A 20 7.572 8.937 2.943 1.00 0.00 C ATOM 293 CG ARG A 20 6.368 9.320 3.790 1.00 0.00 C ATOM 294 CD ARG A 20 6.786 10.030 5.067 1.00 0.00 C ATOM 295 NE ARG A 20 6.698 11.482 4.940 1.00 0.00 N ATOM 296 CZ ARG A 20 7.321 12.336 5.750 1.00 0.00 C ATOM 297 NH1 ARG A 20 8.076 11.887 6.745 1.00 0.00 N ATOM 298 NH2 ARG A 20 7.188 13.643 5.564 1.00 0.00 N ATOM 0 H ARG A 20 6.752 8.398 0.679 1.00 0.00 H new ATOM 0 HA ARG A 20 7.357 10.840 1.963 1.00 0.00 H new ATOM 0 HB2 ARG A 20 7.441 7.918 2.579 1.00 0.00 H new ATOM 0 HB3 ARG A 20 8.463 8.939 3.571 1.00 0.00 H new ATOM 0 HG2 ARG A 20 5.707 9.967 3.213 1.00 0.00 H new ATOM 0 HG3 ARG A 20 5.799 8.425 4.040 1.00 0.00 H new ATOM 0 HD2 ARG A 20 6.152 9.699 5.890 1.00 0.00 H new ATOM 0 HD3 ARG A 20 7.809 9.750 5.320 1.00 0.00 H new ATOM 0 HE ARG A 20 6.126 11.864 4.187 1.00 0.00 H new ATOM 0 HH11 ARG A 20 8.181 10.883 6.892 1.00 0.00 H new ATOM 0 HH12 ARG A 20 8.551 12.546 7.362 1.00 0.00 H new ATOM 0 HH21 ARG A 20 6.609 13.993 4.801 1.00 0.00 H new ATOM 0 HH22 ARG A 20 7.665 14.298 6.184 1.00 0.00 H new ATOM 312 N LEU A 21 9.920 9.089 0.862 1.00 0.00 N ATOM 313 CA LEU A 21 11.350 9.154 0.578 1.00 0.00 C ATOM 314 C LEU A 21 11.610 9.885 -0.736 1.00 0.00 C ATOM 315 O LEU A 21 12.626 10.563 -0.889 1.00 0.00 O ATOM 316 CB LEU A 21 11.944 7.743 0.523 1.00 0.00 C ATOM 317 CG LEU A 21 13.010 7.450 1.581 1.00 0.00 C ATOM 318 CD1 LEU A 21 12.442 6.569 2.684 1.00 0.00 C ATOM 319 CD2 LEU A 21 14.228 6.792 0.947 1.00 0.00 C ATOM 0 H LEU A 21 9.459 8.247 0.516 1.00 0.00 H new ATOM 0 HA LEU A 21 11.832 9.711 1.381 1.00 0.00 H new ATOM 0 HB2 LEU A 21 11.136 7.020 0.633 1.00 0.00 H new ATOM 0 HB3 LEU A 21 12.380 7.586 -0.464 1.00 0.00 H new ATOM 0 HG LEU A 21 13.322 8.396 2.023 1.00 0.00 H new ATOM 0 HD11 LEU A 21 13.215 6.372 3.427 1.00 0.00 H new ATOM 0 HD12 LEU A 21 11.603 7.077 3.160 1.00 0.00 H new ATOM 0 HD13 LEU A 21 12.100 5.626 2.257 1.00 0.00 H new ATOM 0 HD21 LEU A 21 14.975 6.592 1.715 1.00 0.00 H new ATOM 0 HD22 LEU A 21 13.931 5.855 0.476 1.00 0.00 H new ATOM 0 HD23 LEU A 21 14.651 7.458 0.195 1.00 0.00 H new