USER MOD reduce.3.24.130724 H: found=0, std=0, add=169, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 167 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 Set 1.1: A 17 HIS : no HD1:sc= 0 X(o=0.85,f=0.83) USER MOD Set 1.2: A 21 THR OG1 : rot 86:sc= 0.85 USER MOD Single : A 4 HIS : no HD1:sc= 0 X(o=0,f=-0.0068) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 92:sc= 0.543 USER MOD ----------------------------------------------------------------- ATOM 60 N HIS A 4 -2.651 9.829 -0.011 1.00 0.00 N ATOM 61 CA HIS A 4 -2.307 8.727 -0.953 1.00 0.00 C ATOM 62 C HIS A 4 -1.007 8.050 -0.518 1.00 0.00 C ATOM 63 O HIS A 4 -1.000 6.923 -0.067 1.00 0.00 O ATOM 64 CB HIS A 4 -2.119 9.407 -2.307 1.00 0.00 C ATOM 65 CG HIS A 4 -3.216 8.982 -3.244 1.00 0.00 C ATOM 66 ND1 HIS A 4 -2.964 8.241 -4.388 1.00 0.00 N ATOM 67 CD2 HIS A 4 -4.574 9.186 -3.221 1.00 0.00 C ATOM 68 CE1 HIS A 4 -4.144 8.029 -5.001 1.00 0.00 C ATOM 69 NE2 HIS A 4 -5.157 8.584 -4.331 1.00 0.00 N ATOM 0 HA HIS A 4 -3.078 7.957 -0.984 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -2.131 10.490 -2.186 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -1.148 9.143 -2.725 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -5.108 9.731 -2.457 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -4.257 7.477 -5.922 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -6.146 8.570 -4.580 1.00 0.00 H new ATOM 77 N ILE A 5 0.091 8.736 -0.651 1.00 0.00 N ATOM 78 CA ILE A 5 1.400 8.145 -0.245 1.00 0.00 C ATOM 79 C ILE A 5 1.241 7.371 1.061 1.00 0.00 C ATOM 80 O ILE A 5 1.693 6.251 1.197 1.00 0.00 O ATOM 81 CB ILE A 5 2.320 9.346 -0.041 1.00 0.00 C ATOM 82 CG1 ILE A 5 2.330 10.199 -1.309 1.00 0.00 C ATOM 83 CG2 ILE A 5 3.737 8.857 0.260 1.00 0.00 C ATOM 84 CD1 ILE A 5 1.808 11.599 -0.981 1.00 0.00 C ATOM 0 H ILE A 5 0.142 9.684 -1.024 1.00 0.00 H new ATOM 0 HA ILE A 5 1.791 7.447 -0.986 1.00 0.00 H new ATOM 0 HB ILE A 5 1.959 9.944 0.795 1.00 0.00 H new ATOM 0 HG12 ILE A 5 3.341 10.261 -1.712 1.00 0.00 H new ATOM 0 HG13 ILE A 5 1.709 9.737 -2.076 1.00 0.00 H new ATOM 0 HG21 ILE A 5 4.394 9.714 0.406 1.00 0.00 H new ATOM 0 HG22 ILE A 5 3.728 8.249 1.165 1.00 0.00 H new ATOM 0 HG23 ILE A 5 4.101 8.259 -0.575 1.00 0.00 H new ATOM 0 HD11 ILE A 5 1.814 12.210 -1.884 1.00 0.00 H new ATOM 0 HD12 ILE A 5 0.790 11.527 -0.598 1.00 0.00 H new ATOM 0 HD13 ILE A 5 2.448 12.059 -0.227 1.00 0.00 H new ATOM 96 N PHE A 6 0.601 7.968 2.022 1.00 0.00 N ATOM 97 CA PHE A 6 0.402 7.286 3.333 1.00 0.00 C ATOM 98 C PHE A 6 -0.472 6.041 3.168 1.00 0.00 C ATOM 99 O PHE A 6 -0.262 5.036 3.819 1.00 0.00 O ATOM 100 CB PHE A 6 -0.299 8.320 4.213 1.00 0.00 C ATOM 101 CG PHE A 6 0.204 8.200 5.632 1.00 0.00 C ATOM 102 CD1 PHE A 6 1.320 8.940 6.042 1.00 0.00 C ATOM 103 CD2 PHE A 6 -0.443 7.350 6.536 1.00 0.00 C ATOM 104 CE1 PHE A 6 1.787 8.830 7.356 1.00 0.00 C ATOM 105 CE2 PHE A 6 0.025 7.240 7.851 1.00 0.00 C ATOM 106 CZ PHE A 6 1.140 7.981 8.261 1.00 0.00 C ATOM 0 H PHE A 6 0.203 8.905 1.959 1.00 0.00 H new ATOM 0 HA PHE A 6 1.344 6.949 3.765 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -0.110 9.324 3.833 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -1.378 8.166 4.184 1.00 0.00 H new ATOM 0 HD1 PHE A 6 1.820 9.595 5.344 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -1.303 6.779 6.219 1.00 0.00 H new ATOM 0 HE1 PHE A 6 2.648 9.401 7.672 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -0.474 6.584 8.549 1.00 0.00 H new ATOM 0 HZ PHE A 6 1.501 7.897 9.276 1.00 0.00 H new ATOM 116 N ARG A 7 -1.452 6.093 2.309 1.00 0.00 N ATOM 117 CA ARG A 7 -2.330 4.904 2.119 1.00 0.00 C ATOM 118 C ARG A 7 -1.696 3.937 1.112 1.00 0.00 C ATOM 119 O ARG A 7 -2.009 2.763 1.081 1.00 0.00 O ATOM 120 CB ARG A 7 -3.666 5.467 1.610 1.00 0.00 C ATOM 121 CG ARG A 7 -3.674 5.556 0.079 1.00 0.00 C ATOM 122 CD ARG A 7 -5.078 5.933 -0.401 1.00 0.00 C ATOM 123 NE ARG A 7 -5.989 4.980 0.292 1.00 0.00 N ATOM 124 CZ ARG A 7 -6.978 5.432 1.014 1.00 0.00 C ATOM 125 NH1 ARG A 7 -6.737 6.051 2.136 1.00 0.00 N ATOM 126 NH2 ARG A 7 -8.209 5.262 0.612 1.00 0.00 N ATOM 0 H ARG A 7 -1.682 6.903 1.733 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.472 4.334 3.037 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -4.485 4.831 1.946 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -3.835 6.456 2.037 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -2.951 6.299 -0.257 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -3.374 4.601 -0.353 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -5.319 6.965 -0.147 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -5.162 5.844 -1.484 1.00 0.00 H new ATOM 0 HE ARG A 7 -5.840 3.975 0.202 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -5.775 6.182 2.450 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -7.510 6.404 2.700 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -8.397 4.776 -0.265 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -8.983 5.615 1.175 1.00 0.00 H new ATOM 140 N ALA A 8 -0.803 4.422 0.293 1.00 0.00 N ATOM 141 CA ALA A 8 -0.145 3.531 -0.705 1.00 0.00 C ATOM 142 C ALA A 8 0.977 2.732 -0.035 1.00 0.00 C ATOM 143 O ALA A 8 1.119 1.544 -0.249 1.00 0.00 O ATOM 144 CB ALA A 8 0.427 4.475 -1.763 1.00 0.00 C ATOM 0 H ALA A 8 -0.501 5.396 0.272 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.838 2.809 -1.137 1.00 0.00 H new ATOM 0 HB1 ALA A 8 0.929 3.894 -2.536 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -0.382 5.052 -2.211 1.00 0.00 H new ATOM 0 HB3 ALA A 8 1.142 5.153 -1.297 1.00 0.00 H new ATOM 150 N ILE A 9 1.773 3.375 0.775 1.00 0.00 N ATOM 151 CA ILE A 9 2.884 2.654 1.458 1.00 0.00 C ATOM 152 C ILE A 9 2.340 1.811 2.614 1.00 0.00 C ATOM 153 O ILE A 9 2.862 0.759 2.928 1.00 0.00 O ATOM 154 CB ILE A 9 3.806 3.757 1.980 1.00 0.00 C ATOM 155 CG1 ILE A 9 3.042 4.637 2.971 1.00 0.00 C ATOM 156 CG2 ILE A 9 4.292 4.612 0.810 1.00 0.00 C ATOM 157 CD1 ILE A 9 3.290 4.138 4.395 1.00 0.00 C ATOM 0 H ILE A 9 1.702 4.369 0.993 1.00 0.00 H new ATOM 0 HA ILE A 9 3.406 1.969 0.790 1.00 0.00 H new ATOM 0 HB ILE A 9 4.662 3.306 2.481 1.00 0.00 H new ATOM 0 HG12 ILE A 9 3.365 5.674 2.877 1.00 0.00 H new ATOM 0 HG13 ILE A 9 1.976 4.614 2.747 1.00 0.00 H new ATOM 0 HG21 ILE A 9 4.949 5.398 1.182 1.00 0.00 H new ATOM 0 HG22 ILE A 9 4.838 3.986 0.104 1.00 0.00 H new ATOM 0 HG23 ILE A 9 3.436 5.062 0.308 1.00 0.00 H new ATOM 0 HD11 ILE A 9 2.745 4.766 5.100 1.00 0.00 H new ATOM 0 HD12 ILE A 9 2.945 3.108 4.485 1.00 0.00 H new ATOM 0 HD13 ILE A 9 4.356 4.185 4.616 1.00 0.00 H new ATOM 169 N VAL A 10 1.292 2.261 3.251 1.00 0.00 N ATOM 170 CA VAL A 10 0.718 1.481 4.384 1.00 0.00 C ATOM 171 C VAL A 10 0.133 0.161 3.871 1.00 0.00 C ATOM 172 O VAL A 10 0.388 -0.896 4.415 1.00 0.00 O ATOM 173 CB VAL A 10 -0.384 2.371 4.961 1.00 0.00 C ATOM 174 CG1 VAL A 10 -1.316 1.534 5.838 1.00 0.00 C ATOM 175 CG2 VAL A 10 0.248 3.479 5.806 1.00 0.00 C ATOM 0 H VAL A 10 0.810 3.134 3.036 1.00 0.00 H new ATOM 0 HA VAL A 10 1.467 1.226 5.134 1.00 0.00 H new ATOM 0 HB VAL A 10 -0.955 2.813 4.145 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -2.100 2.171 6.247 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -1.767 0.743 5.238 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -0.746 1.090 6.654 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -0.536 4.114 6.218 1.00 0.00 H new ATOM 0 HG22 VAL A 10 0.820 3.034 6.620 1.00 0.00 H new ATOM 0 HG23 VAL A 10 0.911 4.079 5.182 1.00 0.00 H new ATOM 185 N HIS A 11 -0.648 0.214 2.827 1.00 0.00 N ATOM 186 CA HIS A 11 -1.248 -1.037 2.280 1.00 0.00 C ATOM 187 C HIS A 11 -0.145 -1.997 1.825 1.00 0.00 C ATOM 188 O HIS A 11 -0.012 -3.091 2.339 1.00 0.00 O ATOM 189 CB HIS A 11 -2.089 -0.584 1.085 1.00 0.00 C ATOM 190 CG HIS A 11 -3.515 -0.390 1.522 1.00 0.00 C ATOM 191 ND1 HIS A 11 -4.567 -1.083 0.945 1.00 0.00 N ATOM 192 CD2 HIS A 11 -4.079 0.417 2.480 1.00 0.00 C ATOM 193 CE1 HIS A 11 -5.698 -0.685 1.554 1.00 0.00 C ATOM 194 NE2 HIS A 11 -5.458 0.229 2.498 1.00 0.00 N ATOM 0 H HIS A 11 -0.897 1.069 2.329 1.00 0.00 H new ATOM 0 HA HIS A 11 -1.845 -1.567 3.022 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -1.692 0.346 0.679 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -2.039 -1.327 0.289 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -3.535 1.094 3.122 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -6.681 -1.059 1.309 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -6.139 0.690 3.102 1.00 0.00 H new ATOM 202 N VAL A 12 0.645 -1.598 0.867 1.00 0.00 N ATOM 203 CA VAL A 12 1.737 -2.489 0.380 1.00 0.00 C ATOM 204 C VAL A 12 2.442 -3.158 1.563 1.00 0.00 C ATOM 205 O VAL A 12 2.853 -4.299 1.488 1.00 0.00 O ATOM 206 CB VAL A 12 2.701 -1.564 -0.363 1.00 0.00 C ATOM 207 CG1 VAL A 12 3.066 -0.378 0.532 1.00 0.00 C ATOM 208 CG2 VAL A 12 3.971 -2.338 -0.724 1.00 0.00 C ATOM 0 H VAL A 12 0.582 -0.693 0.400 1.00 0.00 H new ATOM 0 HA VAL A 12 1.363 -3.288 -0.260 1.00 0.00 H new ATOM 0 HB VAL A 12 2.224 -1.198 -1.272 1.00 0.00 H new ATOM 0 HG11 VAL A 12 3.753 0.281 0.001 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.162 0.174 0.791 1.00 0.00 H new ATOM 0 HG13 VAL A 12 3.543 -0.742 1.442 1.00 0.00 H new ATOM 0 HG21 VAL A 12 4.660 -1.680 -1.254 1.00 0.00 H new ATOM 0 HG22 VAL A 12 4.446 -2.703 0.187 1.00 0.00 H new ATOM 0 HG23 VAL A 12 3.713 -3.183 -1.362 1.00 0.00 H new ATOM 218 N ALA A 13 2.589 -2.456 2.653 1.00 0.00 N ATOM 219 CA ALA A 13 3.271 -3.052 3.838 1.00 0.00 C ATOM 220 C ALA A 13 2.308 -3.964 4.605 1.00 0.00 C ATOM 221 O ALA A 13 2.647 -5.071 4.972 1.00 0.00 O ATOM 222 CB ALA A 13 3.677 -1.858 4.702 1.00 0.00 C ATOM 0 H ALA A 13 2.267 -1.496 2.775 1.00 0.00 H new ATOM 0 HA ALA A 13 4.128 -3.663 3.555 1.00 0.00 H new ATOM 0 HB1 ALA A 13 4.187 -2.213 5.597 1.00 0.00 H new ATOM 0 HB2 ALA A 13 4.347 -1.210 4.136 1.00 0.00 H new ATOM 0 HB3 ALA A 13 2.787 -1.298 4.990 1.00 0.00 H new ATOM 228 N LYS A 14 1.111 -3.507 4.851 1.00 0.00 N ATOM 229 CA LYS A 14 0.130 -4.347 5.598 1.00 0.00 C ATOM 230 C LYS A 14 -0.216 -5.606 4.795 1.00 0.00 C ATOM 231 O LYS A 14 -0.354 -6.682 5.343 1.00 0.00 O ATOM 232 CB LYS A 14 -1.104 -3.456 5.765 1.00 0.00 C ATOM 233 CG LYS A 14 -2.321 -4.318 6.109 1.00 0.00 C ATOM 234 CD LYS A 14 -2.025 -5.144 7.362 1.00 0.00 C ATOM 235 CE LYS A 14 -2.437 -4.353 8.606 1.00 0.00 C ATOM 236 NZ LYS A 14 -2.798 -5.385 9.618 1.00 0.00 N ATOM 0 H LYS A 14 0.769 -2.589 4.568 1.00 0.00 H new ATOM 0 HA LYS A 14 0.522 -4.686 6.557 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.931 -2.723 6.553 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.289 -2.899 4.847 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.193 -3.685 6.276 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -2.560 -4.977 5.274 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -2.567 -6.089 7.323 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.963 -5.387 7.408 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.622 -3.722 8.960 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.281 -3.696 8.394 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.092 -4.919 10.500 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.581 -5.967 9.257 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.974 -5.991 9.805 1.00 0.00 H new ATOM 250 N THR A 15 -0.363 -5.481 3.505 1.00 0.00 N ATOM 251 CA THR A 15 -0.706 -6.672 2.675 1.00 0.00 C ATOM 252 C THR A 15 0.443 -7.674 2.668 1.00 0.00 C ATOM 253 O THR A 15 0.293 -8.799 3.091 1.00 0.00 O ATOM 254 CB THR A 15 -0.904 -6.135 1.274 1.00 0.00 C ATOM 255 OG1 THR A 15 -1.513 -4.852 1.332 1.00 0.00 O ATOM 256 CG2 THR A 15 -1.789 -7.098 0.486 1.00 0.00 C ATOM 0 H THR A 15 -0.261 -4.607 2.989 1.00 0.00 H new ATOM 0 HA THR A 15 -1.587 -7.184 3.061 1.00 0.00 H new ATOM 0 HB THR A 15 0.062 -6.044 0.778 1.00 0.00 H new ATOM 0 HG1 THR A 15 -0.819 -4.160 1.341 1.00 0.00 H new ATOM 0 HG21 THR A 15 -1.934 -6.715 -0.524 1.00 0.00 H new ATOM 0 HG22 THR A 15 -1.310 -8.076 0.438 1.00 0.00 H new ATOM 0 HG23 THR A 15 -2.756 -7.192 0.981 1.00 0.00 H new ATOM 264 N ILE A 16 1.594 -7.285 2.186 1.00 0.00 N ATOM 265 CA ILE A 16 2.730 -8.240 2.171 1.00 0.00 C ATOM 266 C ILE A 16 2.827 -8.881 3.549 1.00 0.00 C ATOM 267 O ILE A 16 2.944 -10.084 3.678 1.00 0.00 O ATOM 268 CB ILE A 16 3.970 -7.401 1.859 1.00 0.00 C ATOM 269 CG1 ILE A 16 4.128 -6.301 2.911 1.00 0.00 C ATOM 270 CG2 ILE A 16 3.821 -6.763 0.476 1.00 0.00 C ATOM 271 CD1 ILE A 16 5.276 -5.373 2.508 1.00 0.00 C ATOM 0 H ILE A 16 1.791 -6.359 1.808 1.00 0.00 H new ATOM 0 HA ILE A 16 2.617 -9.037 1.436 1.00 0.00 H new ATOM 0 HB ILE A 16 4.851 -8.043 1.872 1.00 0.00 H new ATOM 0 HG12 ILE A 16 3.202 -5.734 3.002 1.00 0.00 H new ATOM 0 HG13 ILE A 16 4.328 -6.742 3.887 1.00 0.00 H new ATOM 0 HG21 ILE A 16 4.705 -6.165 0.254 1.00 0.00 H new ATOM 0 HG22 ILE A 16 3.714 -7.545 -0.276 1.00 0.00 H new ATOM 0 HG23 ILE A 16 2.938 -6.124 0.463 1.00 0.00 H new ATOM 0 HD11 ILE A 16 5.390 -4.589 3.256 1.00 0.00 H new ATOM 0 HD12 ILE A 16 6.200 -5.946 2.440 1.00 0.00 H new ATOM 0 HD13 ILE A 16 5.057 -4.922 1.540 1.00 0.00 H new ATOM 283 N HIS A 17 2.738 -8.093 4.583 1.00 0.00 N ATOM 284 CA HIS A 17 2.784 -8.671 5.946 1.00 0.00 C ATOM 285 C HIS A 17 1.640 -9.668 6.083 1.00 0.00 C ATOM 286 O HIS A 17 1.726 -10.634 6.814 1.00 0.00 O ATOM 287 CB HIS A 17 2.600 -7.489 6.898 1.00 0.00 C ATOM 288 CG HIS A 17 3.223 -7.813 8.227 1.00 0.00 C ATOM 289 ND1 HIS A 17 4.401 -7.221 8.655 1.00 0.00 N ATOM 290 CD2 HIS A 17 2.845 -8.666 9.235 1.00 0.00 C ATOM 291 CE1 HIS A 17 4.687 -7.719 9.871 1.00 0.00 C ATOM 292 NE2 HIS A 17 3.771 -8.604 10.272 1.00 0.00 N ATOM 0 H HIS A 17 2.636 -7.079 4.540 1.00 0.00 H new ATOM 0 HA HIS A 17 3.715 -9.196 6.160 1.00 0.00 H new ATOM 0 HB2 HIS A 17 3.060 -6.595 6.477 1.00 0.00 H new ATOM 0 HB3 HIS A 17 1.539 -7.272 7.025 1.00 0.00 H new ATOM 0 HD2 HIS A 17 1.963 -9.290 9.224 1.00 0.00 H new ATOM 0 HE1 HIS A 17 5.552 -7.437 10.453 1.00 0.00 H new ATOM 0 HE2 HIS A 17 3.754 -9.123 11.150 1.00 0.00 H new ATOM 300 N ARG A 18 0.573 -9.456 5.357 1.00 0.00 N ATOM 301 CA ARG A 18 -0.561 -10.415 5.424 1.00 0.00 C ATOM 302 C ARG A 18 -0.245 -11.614 4.534 1.00 0.00 C ATOM 303 O ARG A 18 -0.580 -12.740 4.843 1.00 0.00 O ATOM 304 CB ARG A 18 -1.776 -9.648 4.899 1.00 0.00 C ATOM 305 CG ARG A 18 -3.056 -10.381 5.303 1.00 0.00 C ATOM 306 CD ARG A 18 -4.125 -10.175 4.227 1.00 0.00 C ATOM 307 NE ARG A 18 -4.845 -8.937 4.635 1.00 0.00 N ATOM 308 CZ ARG A 18 -5.429 -8.874 5.801 1.00 0.00 C ATOM 309 NH1 ARG A 18 -6.382 -9.715 6.098 1.00 0.00 N ATOM 310 NH2 ARG A 18 -5.058 -7.974 6.668 1.00 0.00 N ATOM 0 H ARG A 18 0.441 -8.665 4.726 1.00 0.00 H new ATOM 0 HA ARG A 18 -0.743 -10.789 6.431 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -1.782 -8.635 5.302 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -1.722 -9.559 3.814 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -2.854 -11.444 5.430 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -3.414 -10.007 6.262 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -3.676 -10.064 3.240 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -4.803 -11.027 4.175 1.00 0.00 H new ATOM 0 HE ARG A 18 -4.882 -8.137 4.003 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -6.670 -10.420 5.420 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -6.839 -9.667 7.009 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -4.311 -7.319 6.435 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -5.514 -7.925 7.579 1.00 0.00 H new ATOM 324 N LEU A 19 0.422 -11.376 3.436 1.00 0.00 N ATOM 325 CA LEU A 19 0.788 -12.499 2.531 1.00 0.00 C ATOM 326 C LEU A 19 1.904 -13.314 3.176 1.00 0.00 C ATOM 327 O LEU A 19 1.897 -14.529 3.156 1.00 0.00 O ATOM 328 CB LEU A 19 1.277 -11.834 1.244 1.00 0.00 C ATOM 329 CG LEU A 19 1.768 -12.906 0.270 1.00 0.00 C ATOM 330 CD1 LEU A 19 0.574 -13.513 -0.466 1.00 0.00 C ATOM 331 CD2 LEU A 19 2.725 -12.274 -0.743 1.00 0.00 C ATOM 0 H LEU A 19 0.728 -10.453 3.129 1.00 0.00 H new ATOM 0 HA LEU A 19 -0.044 -13.176 2.335 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.470 -11.258 0.791 1.00 0.00 H new ATOM 0 HB3 LEU A 19 2.082 -11.134 1.467 1.00 0.00 H new ATOM 0 HG LEU A 19 2.288 -13.688 0.823 1.00 0.00 H new ATOM 0 HD11 LEU A 19 0.924 -14.277 -1.160 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -0.108 -13.963 0.256 1.00 0.00 H new ATOM 0 HD13 LEU A 19 0.052 -12.732 -1.019 1.00 0.00 H new ATOM 0 HD21 LEU A 19 3.076 -13.037 -1.438 1.00 0.00 H new ATOM 0 HD22 LEU A 19 2.205 -11.492 -1.296 1.00 0.00 H new ATOM 0 HD23 LEU A 19 3.577 -11.842 -0.218 1.00 0.00 H new ATOM 343 N VAL A 20 2.862 -12.650 3.763 1.00 0.00 N ATOM 344 CA VAL A 20 3.975 -13.384 4.428 1.00 0.00 C ATOM 345 C VAL A 20 3.450 -14.036 5.705 1.00 0.00 C ATOM 346 O VAL A 20 3.764 -15.166 6.021 1.00 0.00 O ATOM 347 CB VAL A 20 5.030 -12.321 4.762 1.00 0.00 C ATOM 348 CG1 VAL A 20 5.180 -11.348 3.595 1.00 0.00 C ATOM 349 CG2 VAL A 20 4.609 -11.538 6.011 1.00 0.00 C ATOM 0 H VAL A 20 2.922 -11.633 3.811 1.00 0.00 H new ATOM 0 HA VAL A 20 4.393 -14.170 3.799 1.00 0.00 H new ATOM 0 HB VAL A 20 5.980 -12.822 4.946 1.00 0.00 H new ATOM 0 HG11 VAL A 20 5.931 -10.597 3.841 1.00 0.00 H new ATOM 0 HG12 VAL A 20 5.491 -11.894 2.704 1.00 0.00 H new ATOM 0 HG13 VAL A 20 4.225 -10.858 3.405 1.00 0.00 H new ATOM 0 HG21 VAL A 20 5.364 -10.786 6.240 1.00 0.00 H new ATOM 0 HG22 VAL A 20 3.653 -11.048 5.828 1.00 0.00 H new ATOM 0 HG23 VAL A 20 4.511 -12.222 6.854 1.00 0.00 H new ATOM 359 N THR A 21 2.647 -13.318 6.434 1.00 0.00 N ATOM 360 CA THR A 21 2.084 -13.873 7.698 1.00 0.00 C ATOM 361 C THR A 21 1.023 -14.931 7.385 1.00 0.00 C ATOM 362 O THR A 21 0.708 -15.771 8.205 1.00 0.00 O ATOM 363 CB THR A 21 1.453 -12.677 8.413 1.00 0.00 C ATOM 364 OG1 THR A 21 2.464 -11.733 8.735 1.00 0.00 O ATOM 365 CG2 THR A 21 0.766 -13.150 9.695 1.00 0.00 C ATOM 0 H THR A 21 2.354 -12.367 6.210 1.00 0.00 H new ATOM 0 HA THR A 21 2.845 -14.357 8.310 1.00 0.00 H new ATOM 0 HB THR A 21 0.715 -12.211 7.760 1.00 0.00 H new ATOM 0 HG1 THR A 21 2.612 -11.139 7.970 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.317 -12.297 10.203 1.00 0.00 H new ATOM 0 HG22 THR A 21 -0.010 -13.874 9.446 1.00 0.00 H new ATOM 0 HG23 THR A 21 1.501 -13.617 10.351 1.00 0.00 H new ATOM 373 N GLY A 22 0.469 -14.899 6.204 1.00 0.00 N ATOM 374 CA GLY A 22 -0.570 -15.904 5.841 1.00 0.00 C ATOM 375 C GLY A 22 -1.145 -15.571 4.462 1.00 0.00 C ATOM 376 O GLY A 22 -1.930 -14.640 4.378 1.00 0.00 O ATOM 377 OXT GLY A 22 -0.789 -16.251 3.515 1.00 0.00 O ATOM 0 H GLY A 22 0.691 -14.221 5.475 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.137 -16.904 5.834 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.365 -15.906 6.587 1.00 0.00 H new