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+ -160:sc= -0.126 (180deg=-0.448) 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 165:sc= 0.141 USER MOD Single : A 19 GLN : amide:sc= -0.0622 K(o=-0.062,f=-0.91) USER MOD ----------------------------------------------------------------- ATOM 43 N GLU A 4 -9.046 -7.827 -1.729 1.00 0.00 N ATOM 44 CA GLU A 4 -8.784 -6.474 -2.205 1.00 0.00 C ATOM 45 C GLU A 4 -8.522 -5.527 -1.038 1.00 0.00 C ATOM 46 O GLU A 4 -7.686 -4.628 -1.131 1.00 0.00 O ATOM 47 CB GLU A 4 -9.964 -5.965 -3.035 1.00 0.00 C ATOM 48 CG GLU A 4 -9.686 -4.652 -3.749 1.00 0.00 C ATOM 49 CD GLU A 4 -9.609 -4.811 -5.255 1.00 0.00 C ATOM 50 OE1 GLU A 4 -8.847 -5.684 -5.722 1.00 0.00 O ATOM 51 OE2 GLU A 4 -10.310 -4.063 -5.968 1.00 0.00 O ATOM 0 HA GLU A 4 -7.893 -6.503 -2.832 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -10.230 -6.721 -3.774 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -10.828 -5.838 -2.383 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -10.470 -3.936 -3.503 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -8.748 -4.236 -3.383 1.00 0.00 H new ATOM 58 N GLU A 5 -9.241 -5.735 0.060 1.00 0.00 N ATOM 59 CA GLU A 5 -9.086 -4.901 1.244 1.00 0.00 C ATOM 60 C GLU A 5 -7.700 -5.079 1.857 1.00 0.00 C ATOM 61 O GLU A 5 -7.012 -4.102 2.155 1.00 0.00 O ATOM 62 CB GLU A 5 -10.161 -5.241 2.280 1.00 0.00 C ATOM 63 CG GLU A 5 -11.421 -4.402 2.146 1.00 0.00 C ATOM 64 CD GLU A 5 -11.274 -3.027 2.766 1.00 0.00 C ATOM 65 OE1 GLU A 5 -10.830 -2.100 2.055 1.00 0.00 O ATOM 66 OE2 GLU A 5 -11.604 -2.876 3.960 1.00 0.00 O ATOM 0 H GLU A 5 -9.937 -6.475 0.154 1.00 0.00 H new ATOM 0 HA GLU A 5 -9.200 -3.860 0.941 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -10.424 -6.295 2.186 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -9.747 -5.104 3.279 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -11.672 -4.296 1.091 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -12.252 -4.923 2.620 1.00 0.00 H new ATOM 73 N ARG A 6 -7.297 -6.332 2.041 1.00 0.00 N ATOM 74 CA ARG A 6 -5.992 -6.636 2.617 1.00 0.00 C ATOM 75 C ARG A 6 -4.869 -6.135 1.714 1.00 0.00 C ATOM 76 O ARG A 6 -3.819 -5.709 2.192 1.00 0.00 O ATOM 77 CB ARG A 6 -5.852 -8.143 2.844 1.00 0.00 C ATOM 78 CG ARG A 6 -5.747 -8.530 4.310 1.00 0.00 C ATOM 79 CD ARG A 6 -6.984 -8.108 5.086 1.00 0.00 C ATOM 80 NE ARG A 6 -6.667 -7.739 6.464 1.00 0.00 N ATOM 81 CZ ARG A 6 -7.470 -7.017 7.241 1.00 0.00 C ATOM 82 NH1 ARG A 6 -8.638 -6.585 6.781 1.00 0.00 N ATOM 83 NH2 ARG A 6 -7.105 -6.725 8.481 1.00 0.00 N ATOM 0 H ARG A 6 -7.854 -7.152 1.800 1.00 0.00 H new ATOM 0 HA ARG A 6 -5.915 -6.124 3.576 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -6.711 -8.650 2.404 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -4.967 -8.501 2.318 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -5.613 -9.608 4.394 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -4.864 -8.064 4.748 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -7.456 -7.263 4.584 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -7.707 -8.923 5.086 1.00 0.00 H new ATOM 0 HE ARG A 6 -5.778 -8.053 6.853 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -8.924 -6.806 5.827 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -9.250 -6.032 7.381 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -6.208 -7.054 8.840 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -7.721 -6.171 9.077 1.00 0.00 H new ATOM 97 N ALA A 7 -5.100 -6.189 0.407 1.00 0.00 N ATOM 98 CA ALA A 7 -4.108 -5.741 -0.564 1.00 0.00 C ATOM 99 C ALA A 7 -3.907 -4.230 -0.487 1.00 0.00 C ATOM 100 O ALA A 7 -2.822 -3.724 -0.772 1.00 0.00 O ATOM 101 CB ALA A 7 -4.524 -6.149 -1.969 1.00 0.00 C ATOM 0 H ALA A 7 -5.965 -6.538 -0.005 1.00 0.00 H new ATOM 0 HA ALA A 7 -3.159 -6.220 -0.324 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.775 -5.808 -2.684 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -4.609 -7.234 -2.022 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -5.486 -5.697 -2.209 1.00 0.00 H new ATOM 107 N ALA A 8 -4.960 -3.517 -0.103 1.00 0.00 N ATOM 108 CA ALA A 8 -4.899 -2.065 0.008 1.00 0.00 C ATOM 109 C ALA A 8 -3.860 -1.632 1.037 1.00 0.00 C ATOM 110 O ALA A 8 -3.277 -0.553 0.929 1.00 0.00 O ATOM 111 CB ALA A 8 -6.267 -1.506 0.371 1.00 0.00 C ATOM 0 H ALA A 8 -5.865 -3.921 0.136 1.00 0.00 H new ATOM 0 HA ALA A 8 -4.599 -1.666 -0.961 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -6.207 -0.421 0.451 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -6.986 -1.774 -0.403 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -6.589 -1.923 1.325 1.00 0.00 H new ATOM 117 N ARG A 9 -3.632 -2.477 2.037 1.00 0.00 N ATOM 118 CA ARG A 9 -2.664 -2.178 3.086 1.00 0.00 C ATOM 119 C ARG A 9 -1.248 -2.105 2.521 1.00 0.00 C ATOM 120 O ARG A 9 -0.482 -1.200 2.852 1.00 0.00 O ATOM 121 CB ARG A 9 -2.734 -3.235 4.191 1.00 0.00 C ATOM 122 CG ARG A 9 -3.047 -2.661 5.562 1.00 0.00 C ATOM 123 CD ARG A 9 -4.506 -2.250 5.675 1.00 0.00 C ATOM 124 NE ARG A 9 -4.837 -1.766 7.012 1.00 0.00 N ATOM 125 CZ ARG A 9 -6.079 -1.671 7.481 1.00 0.00 C ATOM 126 NH1 ARG A 9 -7.109 -2.029 6.724 1.00 0.00 N ATOM 127 NH2 ARG A 9 -6.293 -1.220 8.709 1.00 0.00 N ATOM 0 H ARG A 9 -4.105 -3.375 2.143 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.915 -1.205 3.508 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -3.496 -3.970 3.931 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.782 -3.765 4.237 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -2.816 -3.401 6.328 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -2.409 -1.797 5.750 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -4.720 -1.470 4.944 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -5.142 -3.101 5.430 1.00 0.00 H new ATOM 0 HE ARG A 9 -4.071 -1.484 7.623 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -6.950 -2.379 5.779 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -8.059 -1.955 7.087 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -5.505 -0.945 9.296 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -7.245 -1.148 9.067 1.00 0.00 H new ATOM 141 N LEU A 10 -0.905 -3.065 1.668 1.00 0.00 N ATOM 142 CA LEU A 10 0.419 -3.109 1.059 1.00 0.00 C ATOM 143 C LEU A 10 0.540 -2.081 -0.061 1.00 0.00 C ATOM 144 O LEU A 10 1.628 -1.578 -0.340 1.00 0.00 O ATOM 145 CB LEU A 10 0.705 -4.508 0.511 1.00 0.00 C ATOM 146 CG LEU A 10 0.456 -5.653 1.493 1.00 0.00 C ATOM 147 CD1 LEU A 10 -0.977 -6.149 1.379 1.00 0.00 C ATOM 148 CD2 LEU A 10 1.437 -6.788 1.248 1.00 0.00 C ATOM 0 H LEU A 10 -1.526 -3.823 1.383 1.00 0.00 H new ATOM 0 HA LEU A 10 1.152 -2.869 1.830 1.00 0.00 H new ATOM 0 HB2 LEU A 10 0.088 -4.668 -0.373 1.00 0.00 H new ATOM 0 HB3 LEU A 10 1.745 -4.548 0.186 1.00 0.00 H new ATOM 0 HG LEU A 10 0.611 -5.280 2.505 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.137 -6.964 2.085 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -1.664 -5.333 1.605 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.159 -6.506 0.365 1.00 0.00 H new ATOM 0 HD21 LEU A 10 1.245 -7.594 1.956 1.00 0.00 H new ATOM 0 HD22 LEU A 10 1.315 -7.161 0.231 1.00 0.00 H new ATOM 0 HD23 LEU A 10 2.456 -6.424 1.381 1.00 0.00 H new ATOM 160 N ALA A 11 -0.584 -1.773 -0.697 1.00 0.00 N ATOM 161 CA ALA A 11 -0.603 -0.804 -1.786 1.00 0.00 C ATOM 162 C ALA A 11 -0.705 0.619 -1.247 1.00 0.00 C ATOM 163 O ALA A 11 -0.290 1.575 -1.902 1.00 0.00 O ATOM 164 CB ALA A 11 -1.757 -1.097 -2.734 1.00 0.00 C ATOM 0 H ALA A 11 -1.493 -2.180 -0.478 1.00 0.00 H new ATOM 0 HA ALA A 11 0.334 -0.891 -2.337 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -1.759 -0.366 -3.542 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.641 -2.098 -3.150 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.699 -1.038 -2.189 1.00 0.00 H new ATOM 170 N LYS A 12 -1.262 0.751 -0.047 1.00 0.00 N ATOM 171 CA LYS A 12 -1.420 2.054 0.584 1.00 0.00 C ATOM 172 C LYS A 12 -0.168 2.437 1.366 1.00 0.00 C ATOM 173 O LYS A 12 0.352 3.543 1.222 1.00 0.00 O ATOM 174 CB LYS A 12 -2.633 2.040 1.515 1.00 0.00 C ATOM 175 CG LYS A 12 -2.944 3.395 2.133 1.00 0.00 C ATOM 176 CD LYS A 12 -4.436 3.686 2.123 1.00 0.00 C ATOM 177 CE LYS A 12 -4.944 3.940 0.714 1.00 0.00 C ATOM 178 NZ LYS A 12 -4.273 5.110 0.083 1.00 0.00 N ATOM 0 H LYS A 12 -1.611 -0.031 0.507 1.00 0.00 H new ATOM 0 HA LYS A 12 -1.575 2.796 -0.199 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -3.504 1.696 0.957 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -2.460 1.318 2.313 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -2.575 3.421 3.158 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -2.417 4.175 1.584 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -4.975 2.845 2.559 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -4.643 4.555 2.748 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -4.777 3.053 0.103 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -6.020 4.110 0.742 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -4.854 5.460 -0.706 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -4.156 5.865 0.788 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -3.340 4.823 -0.275 1.00 0.00 H new ATOM 192 N MET A 13 0.312 1.514 2.193 1.00 0.00 N ATOM 193 CA MET A 13 1.503 1.754 2.998 1.00 0.00 C ATOM 194 C MET A 13 2.740 1.880 2.115 1.00 0.00 C ATOM 195 O MET A 13 3.677 2.609 2.442 1.00 0.00 O ATOM 196 CB MET A 13 1.698 0.622 4.010 1.00 0.00 C ATOM 197 CG MET A 13 2.228 1.093 5.355 1.00 0.00 C ATOM 198 SD MET A 13 2.424 -0.257 6.534 1.00 0.00 S ATOM 199 CE MET A 13 0.911 -0.102 7.481 1.00 0.00 C ATOM 0 H MET A 13 -0.106 0.593 2.323 1.00 0.00 H new ATOM 0 HA MET A 13 1.364 2.692 3.535 1.00 0.00 H new ATOM 0 HB2 MET A 13 0.746 0.114 4.162 1.00 0.00 H new ATOM 0 HB3 MET A 13 2.388 -0.112 3.594 1.00 0.00 H new ATOM 0 HG2 MET A 13 3.189 1.586 5.210 1.00 0.00 H new ATOM 0 HG3 MET A 13 1.547 1.837 5.769 1.00 0.00 H new ATOM 0 HE1 MET A 13 0.885 -0.871 8.253 1.00 0.00 H new ATOM 0 HE2 MET A 13 0.873 0.882 7.948 1.00 0.00 H new ATOM 0 HE3 MET A 13 0.053 -0.223 6.819 1.00 0.00 H new ATOM 209 N SER A 14 2.737 1.164 0.995 1.00 0.00 N ATOM 210 CA SER A 14 3.860 1.197 0.064 1.00 0.00 C ATOM 211 C SER A 14 3.818 2.455 -0.795 1.00 0.00 C ATOM 212 O SER A 14 4.854 3.042 -1.107 1.00 0.00 O ATOM 213 CB SER A 14 3.847 -0.046 -0.827 1.00 0.00 C ATOM 214 OG SER A 14 4.960 -0.055 -1.704 1.00 0.00 O ATOM 0 H SER A 14 1.970 0.554 0.710 1.00 0.00 H new ATOM 0 HA SER A 14 4.782 1.208 0.645 1.00 0.00 H new ATOM 0 HB2 SER A 14 3.861 -0.942 -0.207 1.00 0.00 H new ATOM 0 HB3 SER A 14 2.924 -0.073 -1.406 1.00 0.00 H new ATOM 0 HG SER A 14 4.930 -0.860 -2.262 1.00 0.00 H new ATOM 220 N ALA A 15 2.613 2.864 -1.175 1.00 0.00 N ATOM 221 CA ALA A 15 2.434 4.053 -1.999 1.00 0.00 C ATOM 222 C ALA A 15 2.863 5.308 -1.246 1.00 0.00 C ATOM 223 O ALA A 15 3.592 6.145 -1.778 1.00 0.00 O ATOM 224 CB ALA A 15 0.985 4.173 -2.446 1.00 0.00 C ATOM 0 H ALA A 15 1.745 2.389 -0.925 1.00 0.00 H new ATOM 0 HA ALA A 15 3.066 3.954 -2.881 1.00 0.00 H new ATOM 0 HB1 ALA A 15 0.867 5.065 -3.060 1.00 0.00 H new ATOM 0 HB2 ALA A 15 0.709 3.293 -3.027 1.00 0.00 H new ATOM 0 HB3 ALA A 15 0.339 4.247 -1.571 1.00 0.00 H new ATOM 230 N TYR A 16 2.407 5.429 -0.004 1.00 0.00 N ATOM 231 CA TYR A 16 2.744 6.581 0.825 1.00 0.00 C ATOM 232 C TYR A 16 4.232 6.593 1.158 1.00 0.00 C ATOM 233 O TYR A 16 4.859 7.651 1.201 1.00 0.00 O ATOM 234 CB TYR A 16 1.921 6.565 2.114 1.00 0.00 C ATOM 235 CG TYR A 16 2.174 7.757 3.010 1.00 0.00 C ATOM 236 CD1 TYR A 16 1.987 9.052 2.543 1.00 0.00 C ATOM 237 CD2 TYR A 16 2.602 7.586 4.321 1.00 0.00 C ATOM 238 CE1 TYR A 16 2.218 10.144 3.358 1.00 0.00 C ATOM 239 CE2 TYR A 16 2.835 8.674 5.141 1.00 0.00 C ATOM 240 CZ TYR A 16 2.642 9.950 4.655 1.00 0.00 C ATOM 241 OH TYR A 16 2.874 11.034 5.470 1.00 0.00 O ATOM 0 H TYR A 16 1.803 4.744 0.451 1.00 0.00 H new ATOM 0 HA TYR A 16 2.508 7.485 0.263 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.862 6.532 1.858 1.00 0.00 H new ATOM 0 HB3 TYR A 16 2.144 5.652 2.666 1.00 0.00 H new ATOM 0 HD1 TYR A 16 1.656 9.208 1.527 1.00 0.00 H new ATOM 0 HD2 TYR A 16 2.755 6.588 4.705 1.00 0.00 H new ATOM 0 HE1 TYR A 16 2.067 11.145 2.980 1.00 0.00 H new ATOM 0 HE2 TYR A 16 3.167 8.525 6.158 1.00 0.00 H new ATOM 0 HH TYR A 16 2.931 10.736 6.402 1.00 0.00 H new ATOM 251 N ALA A 17 4.791 5.410 1.392 1.00 0.00 N ATOM 252 CA ALA A 17 6.206 5.286 1.721 1.00 0.00 C ATOM 253 C ALA A 17 7.077 5.536 0.494 1.00 0.00 C ATOM 254 O ALA A 17 8.198 6.032 0.608 1.00 0.00 O ATOM 255 CB ALA A 17 6.493 3.910 2.303 1.00 0.00 C ATOM 0 H ALA A 17 4.286 4.524 1.360 1.00 0.00 H new ATOM 0 HA ALA A 17 6.449 6.042 2.468 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.553 3.831 2.544 1.00 0.00 H new ATOM 0 HB2 ALA A 17 5.903 3.768 3.209 1.00 0.00 H new ATOM 0 HB3 ALA A 17 6.229 3.144 1.574 1.00 0.00 H new ATOM 261 N ALA A 18 6.555 5.190 -0.678 1.00 0.00 N ATOM 262 CA ALA A 18 7.285 5.378 -1.925 1.00 0.00 C ATOM 263 C ALA A 18 7.578 6.854 -2.169 1.00 0.00 C ATOM 264 O ALA A 18 8.663 7.214 -2.629 1.00 0.00 O ATOM 265 CB ALA A 18 6.500 4.794 -3.089 1.00 0.00 C ATOM 0 H ALA A 18 5.629 4.778 -0.790 1.00 0.00 H new ATOM 0 HA ALA A 18 8.237 4.853 -1.845 1.00 0.00 H new ATOM 0 HB1 ALA A 18 7.057 4.942 -4.014 1.00 0.00 H new ATOM 0 HB2 ALA A 18 6.345 3.728 -2.925 1.00 0.00 H new ATOM 0 HB3 ALA A 18 5.534 5.294 -3.164 1.00 0.00 H new ATOM 271 N GLN A 19 6.605 7.704 -1.859 1.00 0.00 N ATOM 272 CA GLN A 19 6.759 9.143 -2.044 1.00 0.00 C ATOM 273 C GLN A 19 7.436 9.778 -0.834 1.00 0.00 C ATOM 274 O GLN A 19 8.166 10.762 -0.964 1.00 0.00 O ATOM 275 CB GLN A 19 5.396 9.796 -2.283 1.00 0.00 C ATOM 276 CG GLN A 19 5.004 9.867 -3.750 1.00 0.00 C ATOM 277 CD GLN A 19 3.511 9.707 -3.963 1.00 0.00 C ATOM 278 OE1 GLN A 19 2.717 9.904 -3.043 1.00 0.00 O ATOM 279 NE2 GLN A 19 3.121 9.347 -5.180 1.00 0.00 N ATOM 0 H GLN A 19 5.702 7.422 -1.479 1.00 0.00 H new ATOM 0 HA GLN A 19 7.390 9.307 -2.917 1.00 0.00 H new ATOM 0 HB2 GLN A 19 4.634 9.237 -1.739 1.00 0.00 H new ATOM 0 HB3 GLN A 19 5.408 10.804 -1.870 1.00 0.00 H new ATOM 0 HG2 GLN A 19 5.326 10.823 -4.162 1.00 0.00 H new ATOM 0 HG3 GLN A 19 5.531 9.089 -4.301 1.00 0.00 H new ATOM 0 HE21 GLN A 19 3.814 9.194 -5.913 1.00 0.00 H new ATOM 0 HE22 GLN A 19 2.129 9.223 -5.382 1.00 0.00 H new ATOM 288 N ARG A 20 7.191 9.210 0.342 1.00 0.00 N ATOM 289 CA ARG A 20 7.777 9.722 1.575 1.00 0.00 C ATOM 290 C ARG A 20 9.293 9.545 1.571 1.00 0.00 C ATOM 291 O ARG A 20 10.038 10.483 1.855 1.00 0.00 O ATOM 292 CB ARG A 20 7.173 9.010 2.786 1.00 0.00 C ATOM 293 CG ARG A 20 7.317 9.787 4.085 1.00 0.00 C ATOM 294 CD ARG A 20 6.395 9.243 5.164 1.00 0.00 C ATOM 295 NE ARG A 20 5.925 10.293 6.064 1.00 0.00 N ATOM 296 CZ ARG A 20 6.652 10.800 7.057 1.00 0.00 C ATOM 297 NH1 ARG A 20 7.884 10.358 7.278 1.00 0.00 N ATOM 298 NH2 ARG A 20 6.146 11.750 7.830 1.00 0.00 N ATOM 0 H ARG A 20 6.591 8.395 0.467 1.00 0.00 H new ATOM 0 HA ARG A 20 7.553 10.787 1.639 1.00 0.00 H new ATOM 0 HB2 ARG A 20 6.115 8.826 2.598 1.00 0.00 H new ATOM 0 HB3 ARG A 20 7.651 8.037 2.900 1.00 0.00 H new ATOM 0 HG2 ARG A 20 8.350 9.736 4.428 1.00 0.00 H new ATOM 0 HG3 ARG A 20 7.091 10.839 3.908 1.00 0.00 H new ATOM 0 HD2 ARG A 20 5.539 8.756 4.697 1.00 0.00 H new ATOM 0 HD3 ARG A 20 6.921 8.481 5.739 1.00 0.00 H new ATOM 0 HE ARG A 20 4.984 10.660 5.923 1.00 0.00 H new ATOM 0 HH11 ARG A 20 8.277 9.627 6.686 1.00 0.00 H new ATOM 0 HH12 ARG A 20 8.437 10.750 8.040 1.00 0.00 H new ATOM 0 HH21 ARG A 20 5.200 12.092 7.664 1.00 0.00 H new ATOM 0 HH22 ARG A 20 6.703 12.139 8.591 1.00 0.00 H new ATOM 312 N LEU A 21 9.741 8.337 1.246 1.00 0.00 N ATOM 313 CA LEU A 21 11.167 8.038 1.204 1.00 0.00 C ATOM 314 C LEU A 21 11.788 8.525 -0.102 1.00 0.00 C ATOM 315 O LEU A 21 12.652 9.401 -0.101 1.00 0.00 O ATOM 316 CB LEU A 21 11.399 6.532 1.366 1.00 0.00 C ATOM 317 CG LEU A 21 11.867 6.096 2.757 1.00 0.00 C ATOM 318 CD1 LEU A 21 10.705 5.530 3.560 1.00 0.00 C ATOM 319 CD2 LEU A 21 12.988 5.073 2.647 1.00 0.00 C ATOM 0 H LEU A 21 9.137 7.550 1.008 1.00 0.00 H new ATOM 0 HA LEU A 21 11.648 8.563 2.030 1.00 0.00 H new ATOM 0 HB2 LEU A 21 10.472 6.009 1.131 1.00 0.00 H new ATOM 0 HB3 LEU A 21 12.140 6.213 0.633 1.00 0.00 H new ATOM 0 HG LEU A 21 12.251 6.972 3.280 1.00 0.00 H new ATOM 0 HD11 LEU A 21 11.058 5.226 4.545 1.00 0.00 H new ATOM 0 HD12 LEU A 21 9.933 6.292 3.670 1.00 0.00 H new ATOM 0 HD13 LEU A 21 10.290 4.666 3.040 1.00 0.00 H new ATOM 0 HD21 LEU A 21 13.308 4.775 3.645 1.00 0.00 H new ATOM 0 HD22 LEU A 21 12.630 4.198 2.104 1.00 0.00 H new ATOM 0 HD23 LEU A 21 13.830 5.512 2.112 1.00 0.00 H new