USER MOD reduce.3.24.130724 H: found=0, std=0, add=193, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 189 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 13 CYS SG : rot 79:sc= 0.298 USER MOD Set 1.2: A 16 CYS SG : rot -57:sc= -0.839 USER MOD Set 1.3: A 29 HIS : no HE2:sc= -0.122 X(o=-2.3,f=-2.4) USER MOD Set 1.4: A 33 HIS : no HD1:sc= -1.64! X(o=-2.3!,f=-2.5) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot -60:sc= 0.338 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 167:sc= 0 (180deg=-0.0676) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 104 N PRO A 10 0.471 9.912 -5.415 1.00 0.00 N ATOM 105 CA PRO A 10 0.013 9.753 -6.798 1.00 0.00 C ATOM 106 C PRO A 10 -0.087 8.289 -7.211 1.00 0.00 C ATOM 107 O PRO A 10 -0.914 7.925 -8.048 1.00 0.00 O ATOM 108 CB PRO A 10 1.095 10.466 -7.614 1.00 0.00 C ATOM 109 CG PRO A 10 2.315 10.403 -6.762 1.00 0.00 C ATOM 110 CD PRO A 10 1.832 10.472 -5.340 1.00 0.00 C ATOM 0 HA PRO A 10 -0.988 10.159 -6.945 1.00 0.00 H new ATOM 0 HB2 PRO A 10 1.256 9.974 -8.573 1.00 0.00 H new ATOM 0 HB3 PRO A 10 0.814 11.497 -7.828 1.00 0.00 H new ATOM 0 HG2 PRO A 10 2.869 9.482 -6.942 1.00 0.00 H new ATOM 0 HG3 PRO A 10 2.990 11.229 -6.985 1.00 0.00 H new ATOM 0 HD2 PRO A 10 2.469 9.893 -4.671 1.00 0.00 H new ATOM 0 HD3 PRO A 10 1.825 11.496 -4.967 1.00 0.00 H new ATOM 118 N TYR A 11 0.759 7.453 -6.620 1.00 0.00 N ATOM 119 CA TYR A 11 0.766 6.028 -6.928 1.00 0.00 C ATOM 120 C TYR A 11 -0.187 5.267 -6.011 1.00 0.00 C ATOM 121 O TYR A 11 0.014 5.207 -4.799 1.00 0.00 O ATOM 122 CB TYR A 11 2.181 5.463 -6.792 1.00 0.00 C ATOM 123 CG TYR A 11 3.249 6.356 -7.381 1.00 0.00 C ATOM 124 CD1 TYR A 11 3.575 6.286 -8.730 1.00 0.00 C ATOM 125 CD2 TYR A 11 3.933 7.270 -6.589 1.00 0.00 C ATOM 126 CE1 TYR A 11 4.551 7.100 -9.273 1.00 0.00 C ATOM 127 CE2 TYR A 11 4.909 8.089 -7.123 1.00 0.00 C ATOM 128 CZ TYR A 11 5.214 8.000 -8.466 1.00 0.00 C ATOM 129 OH TYR A 11 6.187 8.813 -9.001 1.00 0.00 O ATOM 0 H TYR A 11 1.449 7.738 -5.925 1.00 0.00 H new ATOM 0 HA TYR A 11 0.428 5.903 -7.957 1.00 0.00 H new ATOM 0 HB2 TYR A 11 2.398 5.299 -5.736 1.00 0.00 H new ATOM 0 HB3 TYR A 11 2.223 4.490 -7.281 1.00 0.00 H new ATOM 0 HD1 TYR A 11 3.057 5.583 -9.365 1.00 0.00 H new ATOM 0 HD2 TYR A 11 3.698 7.341 -5.537 1.00 0.00 H new ATOM 0 HE1 TYR A 11 4.793 7.031 -10.323 1.00 0.00 H new ATOM 0 HE2 TYR A 11 5.430 8.795 -6.493 1.00 0.00 H new ATOM 0 HH TYR A 11 6.555 9.389 -8.299 1.00 0.00 H new ATOM 139 N GLY A 12 -1.228 4.686 -6.601 1.00 0.00 N ATOM 140 CA GLY A 12 -2.197 3.937 -5.825 1.00 0.00 C ATOM 141 C GLY A 12 -2.651 2.673 -6.528 1.00 0.00 C ATOM 142 O GLY A 12 -3.173 2.726 -7.642 1.00 0.00 O ATOM 0 H GLY A 12 -1.417 4.721 -7.603 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -1.762 3.676 -4.860 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -3.063 4.568 -5.624 1.00 0.00 H new ATOM 146 N CYS A 13 -2.451 1.531 -5.878 1.00 0.00 N ATOM 147 CA CYS A 13 -2.841 0.247 -6.448 1.00 0.00 C ATOM 148 C CYS A 13 -4.334 0.223 -6.763 1.00 0.00 C ATOM 149 O CYS A 13 -5.169 0.354 -5.869 1.00 0.00 O ATOM 150 CB CYS A 13 -2.493 -0.889 -5.484 1.00 0.00 C ATOM 151 SG CYS A 13 -3.085 -2.526 -6.020 1.00 0.00 S ATOM 0 H CYS A 13 -2.021 1.469 -4.955 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.289 0.107 -7.378 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.411 -0.928 -5.361 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.917 -0.664 -4.505 1.00 0.00 H new ATOM 0 HG CYS A 13 -2.284 -3.002 -6.926 1.00 0.00 H new ATOM 156 N SER A 14 -4.660 0.054 -8.040 1.00 0.00 N ATOM 157 CA SER A 14 -6.052 0.016 -8.474 1.00 0.00 C ATOM 158 C SER A 14 -6.555 -1.422 -8.562 1.00 0.00 C ATOM 159 O SER A 14 -7.237 -1.795 -9.515 1.00 0.00 O ATOM 160 CB SER A 14 -6.204 0.705 -9.832 1.00 0.00 C ATOM 161 OG SER A 14 -7.570 0.878 -10.166 1.00 0.00 O ATOM 0 H SER A 14 -3.980 -0.059 -8.792 1.00 0.00 H new ATOM 0 HA SER A 14 -6.652 0.548 -7.735 1.00 0.00 H new ATOM 0 HB2 SER A 14 -5.706 1.675 -9.809 1.00 0.00 H new ATOM 0 HB3 SER A 14 -5.711 0.112 -10.602 1.00 0.00 H new ATOM 0 HG SER A 14 -8.010 0.003 -10.208 1.00 0.00 H new ATOM 167 N GLU A 15 -6.212 -2.224 -7.558 1.00 0.00 N ATOM 168 CA GLU A 15 -6.627 -3.621 -7.522 1.00 0.00 C ATOM 169 C GLU A 15 -7.185 -3.987 -6.149 1.00 0.00 C ATOM 170 O GLU A 15 -8.154 -4.739 -6.041 1.00 0.00 O ATOM 171 CB GLU A 15 -5.450 -4.535 -7.867 1.00 0.00 C ATOM 172 CG GLU A 15 -5.325 -4.832 -9.352 1.00 0.00 C ATOM 173 CD GLU A 15 -6.540 -5.548 -9.909 1.00 0.00 C ATOM 174 OE1 GLU A 15 -7.530 -4.865 -10.242 1.00 0.00 O ATOM 175 OE2 GLU A 15 -6.499 -6.792 -10.011 1.00 0.00 O ATOM 0 H GLU A 15 -5.649 -1.930 -6.760 1.00 0.00 H new ATOM 0 HA GLU A 15 -7.414 -3.759 -8.264 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -4.527 -4.072 -7.519 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -5.559 -5.474 -7.325 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -5.178 -3.898 -9.894 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -4.438 -5.442 -9.523 1.00 0.00 H new ATOM 182 N CYS A 16 -6.565 -3.451 -5.103 1.00 0.00 N ATOM 183 CA CYS A 16 -6.997 -3.721 -3.737 1.00 0.00 C ATOM 184 C CYS A 16 -7.401 -2.431 -3.030 1.00 0.00 C ATOM 185 O CYS A 16 -8.451 -2.362 -2.394 1.00 0.00 O ATOM 186 CB CYS A 16 -5.880 -4.416 -2.956 1.00 0.00 C ATOM 187 SG CYS A 16 -4.357 -3.430 -2.799 1.00 0.00 S ATOM 0 H CYS A 16 -5.761 -2.827 -5.175 1.00 0.00 H new ATOM 0 HA CYS A 16 -7.865 -4.378 -3.779 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -6.246 -4.660 -1.959 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -5.640 -5.359 -3.447 1.00 0.00 H new ATOM 0 HG CYS A 16 -3.918 -3.118 -3.982 1.00 0.00 H new ATOM 192 N GLY A 17 -6.557 -1.409 -3.146 1.00 0.00 N ATOM 193 CA GLY A 17 -6.843 -0.135 -2.512 1.00 0.00 C ATOM 194 C GLY A 17 -5.717 0.330 -1.611 1.00 0.00 C ATOM 195 O GLY A 17 -5.948 0.715 -0.464 1.00 0.00 O ATOM 0 H GLY A 17 -5.681 -1.441 -3.667 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -7.024 0.617 -3.280 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -7.759 -0.221 -1.928 1.00 0.00 H new ATOM 199 N LYS A 18 -4.494 0.293 -2.127 1.00 0.00 N ATOM 200 CA LYS A 18 -3.326 0.713 -1.362 1.00 0.00 C ATOM 201 C LYS A 18 -2.613 1.873 -2.050 1.00 0.00 C ATOM 202 O LYS A 18 -3.000 2.293 -3.140 1.00 0.00 O ATOM 203 CB LYS A 18 -2.359 -0.459 -1.182 1.00 0.00 C ATOM 204 CG LYS A 18 -2.840 -1.497 -0.183 1.00 0.00 C ATOM 205 CD LYS A 18 -1.686 -2.312 0.375 1.00 0.00 C ATOM 206 CE LYS A 18 -0.991 -1.585 1.516 1.00 0.00 C ATOM 207 NZ LYS A 18 0.336 -2.184 1.829 1.00 0.00 N ATOM 0 H LYS A 18 -4.285 -0.024 -3.074 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.667 1.048 -0.382 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -2.202 -0.941 -2.147 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -1.392 -0.075 -0.857 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -3.365 -1.001 0.634 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -3.557 -2.162 -0.665 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.056 -3.275 0.727 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.967 -2.518 -0.418 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.862 -0.535 1.253 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -1.622 -1.616 2.404 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 0.777 -1.660 2.612 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 0.211 -3.179 2.105 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 0.947 -2.132 0.989 1.00 0.00 H new ATOM 221 N ALA A 19 -1.570 2.386 -1.406 1.00 0.00 N ATOM 222 CA ALA A 19 -0.801 3.495 -1.957 1.00 0.00 C ATOM 223 C ALA A 19 0.696 3.274 -1.767 1.00 0.00 C ATOM 224 O ALA A 19 1.112 2.401 -1.005 1.00 0.00 O ATOM 225 CB ALA A 19 -1.229 4.805 -1.314 1.00 0.00 C ATOM 0 H ALA A 19 -1.238 2.051 -0.502 1.00 0.00 H new ATOM 0 HA ALA A 19 -1.001 3.546 -3.027 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -0.646 5.624 -1.735 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.288 4.976 -1.507 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -1.060 4.755 -0.238 1.00 0.00 H new ATOM 231 N PHE A 20 1.500 4.069 -2.464 1.00 0.00 N ATOM 232 CA PHE A 20 2.951 3.959 -2.372 1.00 0.00 C ATOM 233 C PHE A 20 3.622 5.276 -2.753 1.00 0.00 C ATOM 234 O PHE A 20 3.560 5.706 -3.905 1.00 0.00 O ATOM 235 CB PHE A 20 3.457 2.835 -3.279 1.00 0.00 C ATOM 236 CG PHE A 20 2.570 1.623 -3.284 1.00 0.00 C ATOM 237 CD1 PHE A 20 1.352 1.642 -3.945 1.00 0.00 C ATOM 238 CD2 PHE A 20 2.953 0.466 -2.626 1.00 0.00 C ATOM 239 CE1 PHE A 20 0.533 0.529 -3.952 1.00 0.00 C ATOM 240 CE2 PHE A 20 2.138 -0.651 -2.629 1.00 0.00 C ATOM 241 CZ PHE A 20 0.927 -0.619 -3.292 1.00 0.00 C ATOM 0 H PHE A 20 1.172 4.797 -3.099 1.00 0.00 H new ATOM 0 HA PHE A 20 3.208 3.726 -1.339 1.00 0.00 H new ATOM 0 HB2 PHE A 20 3.547 3.213 -4.297 1.00 0.00 H new ATOM 0 HB3 PHE A 20 4.457 2.542 -2.958 1.00 0.00 H new ATOM 0 HD1 PHE A 20 1.039 2.538 -4.461 1.00 0.00 H new ATOM 0 HD2 PHE A 20 3.898 0.436 -2.105 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -0.413 0.556 -4.472 1.00 0.00 H new ATOM 0 HE2 PHE A 20 2.448 -1.548 -2.113 1.00 0.00 H new ATOM 0 HZ PHE A 20 0.289 -1.490 -3.295 1.00 0.00 H new ATOM 251 N ARG A 21 4.261 5.911 -1.776 1.00 0.00 N ATOM 252 CA ARG A 21 4.942 7.180 -2.008 1.00 0.00 C ATOM 253 C ARG A 21 5.820 7.106 -3.254 1.00 0.00 C ATOM 254 O ARG A 21 5.916 8.069 -4.015 1.00 0.00 O ATOM 255 CB ARG A 21 5.793 7.555 -0.793 1.00 0.00 C ATOM 256 CG ARG A 21 6.670 8.776 -1.018 1.00 0.00 C ATOM 257 CD ARG A 21 5.885 10.066 -0.842 1.00 0.00 C ATOM 258 NE ARG A 21 6.678 11.241 -1.193 1.00 0.00 N ATOM 259 CZ ARG A 21 6.874 11.650 -2.442 1.00 0.00 C ATOM 260 NH1 ARG A 21 6.336 10.982 -3.453 1.00 0.00 N ATOM 261 NH2 ARG A 21 7.608 12.729 -2.681 1.00 0.00 N ATOM 0 H ARG A 21 4.322 5.568 -0.817 1.00 0.00 H new ATOM 0 HA ARG A 21 4.184 7.948 -2.164 1.00 0.00 H new ATOM 0 HB2 ARG A 21 5.136 7.741 0.057 1.00 0.00 H new ATOM 0 HB3 ARG A 21 6.425 6.708 -0.527 1.00 0.00 H new ATOM 0 HG2 ARG A 21 7.506 8.759 -0.318 1.00 0.00 H new ATOM 0 HG3 ARG A 21 7.094 8.741 -2.022 1.00 0.00 H new ATOM 0 HD2 ARG A 21 4.990 10.034 -1.464 1.00 0.00 H new ATOM 0 HD3 ARG A 21 5.552 10.149 0.192 1.00 0.00 H new ATOM 0 HE ARG A 21 7.105 11.777 -0.438 1.00 0.00 H new ATOM 0 HH11 ARG A 21 5.770 10.153 -3.273 1.00 0.00 H new ATOM 0 HH12 ARG A 21 6.488 11.298 -4.411 1.00 0.00 H new ATOM 0 HH21 ARG A 21 8.023 13.246 -1.905 1.00 0.00 H new ATOM 0 HH22 ARG A 21 7.758 13.042 -3.640 1.00 0.00 H new ATOM 275 N SER A 22 6.458 5.958 -3.455 1.00 0.00 N ATOM 276 CA SER A 22 7.331 5.760 -4.606 1.00 0.00 C ATOM 277 C SER A 22 6.702 4.795 -5.606 1.00 0.00 C ATOM 278 O SER A 22 5.973 3.878 -5.227 1.00 0.00 O ATOM 279 CB SER A 22 8.693 5.228 -4.154 1.00 0.00 C ATOM 280 OG SER A 22 9.717 5.622 -5.051 1.00 0.00 O ATOM 0 H SER A 22 6.387 5.151 -2.836 1.00 0.00 H new ATOM 0 HA SER A 22 7.469 6.724 -5.096 1.00 0.00 H new ATOM 0 HB2 SER A 22 8.918 5.599 -3.154 1.00 0.00 H new ATOM 0 HB3 SER A 22 8.659 4.140 -4.090 1.00 0.00 H new ATOM 0 HG SER A 22 10.577 5.271 -4.740 1.00 0.00 H new ATOM 286 N LYS A 23 6.989 5.008 -6.885 1.00 0.00 N ATOM 287 CA LYS A 23 6.454 4.159 -7.942 1.00 0.00 C ATOM 288 C LYS A 23 6.895 2.711 -7.752 1.00 0.00 C ATOM 289 O LYS A 23 6.066 1.819 -7.567 1.00 0.00 O ATOM 290 CB LYS A 23 6.910 4.665 -9.312 1.00 0.00 C ATOM 291 CG LYS A 23 6.305 3.900 -10.476 1.00 0.00 C ATOM 292 CD LYS A 23 6.969 4.268 -11.792 1.00 0.00 C ATOM 293 CE LYS A 23 6.095 3.898 -12.981 1.00 0.00 C ATOM 294 NZ LYS A 23 4.946 4.833 -13.136 1.00 0.00 N ATOM 0 H LYS A 23 7.590 5.763 -7.215 1.00 0.00 H new ATOM 0 HA LYS A 23 5.366 4.200 -7.890 1.00 0.00 H new ATOM 0 HB2 LYS A 23 6.649 5.719 -9.406 1.00 0.00 H new ATOM 0 HB3 LYS A 23 7.996 4.600 -9.371 1.00 0.00 H new ATOM 0 HG2 LYS A 23 6.409 2.829 -10.302 1.00 0.00 H new ATOM 0 HG3 LYS A 23 5.237 4.111 -10.535 1.00 0.00 H new ATOM 0 HD2 LYS A 23 7.175 5.338 -11.810 1.00 0.00 H new ATOM 0 HD3 LYS A 23 7.929 3.757 -11.872 1.00 0.00 H new ATOM 0 HE2 LYS A 23 6.696 3.907 -13.890 1.00 0.00 H new ATOM 0 HE3 LYS A 23 5.722 2.882 -12.855 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 4.505 4.689 -14.067 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 4.246 4.650 -12.389 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 5.284 5.814 -13.061 1.00 0.00 H new ATOM 308 N SER A 24 8.204 2.484 -7.796 1.00 0.00 N ATOM 309 CA SER A 24 8.754 1.144 -7.630 1.00 0.00 C ATOM 310 C SER A 24 8.002 0.378 -6.546 1.00 0.00 C ATOM 311 O SER A 24 7.656 -0.790 -6.721 1.00 0.00 O ATOM 312 CB SER A 24 10.241 1.220 -7.279 1.00 0.00 C ATOM 313 OG SER A 24 10.778 -0.072 -7.051 1.00 0.00 O ATOM 0 H SER A 24 8.903 3.211 -7.945 1.00 0.00 H new ATOM 0 HA SER A 24 8.638 0.611 -8.574 1.00 0.00 H new ATOM 0 HB2 SER A 24 10.785 1.705 -8.089 1.00 0.00 H new ATOM 0 HB3 SER A 24 10.377 1.836 -6.390 1.00 0.00 H new ATOM 0 HG SER A 24 11.730 0.004 -6.830 1.00 0.00 H new ATOM 319 N TYR A 25 7.752 1.046 -5.425 1.00 0.00 N ATOM 320 CA TYR A 25 7.044 0.429 -4.310 1.00 0.00 C ATOM 321 C TYR A 25 5.734 -0.198 -4.777 1.00 0.00 C ATOM 322 O TYR A 25 5.405 -1.326 -4.407 1.00 0.00 O ATOM 323 CB TYR A 25 6.766 1.464 -3.219 1.00 0.00 C ATOM 324 CG TYR A 25 7.929 1.678 -2.277 1.00 0.00 C ATOM 325 CD1 TYR A 25 9.175 2.062 -2.755 1.00 0.00 C ATOM 326 CD2 TYR A 25 7.781 1.496 -0.907 1.00 0.00 C ATOM 327 CE1 TYR A 25 10.240 2.258 -1.898 1.00 0.00 C ATOM 328 CE2 TYR A 25 8.840 1.691 -0.042 1.00 0.00 C ATOM 329 CZ TYR A 25 10.068 2.071 -0.542 1.00 0.00 C ATOM 330 OH TYR A 25 11.126 2.266 0.315 1.00 0.00 O ATOM 0 H TYR A 25 8.029 2.014 -5.265 1.00 0.00 H new ATOM 0 HA TYR A 25 7.678 -0.358 -3.902 1.00 0.00 H new ATOM 0 HB2 TYR A 25 6.510 2.414 -3.688 1.00 0.00 H new ATOM 0 HB3 TYR A 25 5.896 1.148 -2.643 1.00 0.00 H new ATOM 0 HD1 TYR A 25 9.314 2.210 -3.816 1.00 0.00 H new ATOM 0 HD2 TYR A 25 6.821 1.197 -0.512 1.00 0.00 H new ATOM 0 HE1 TYR A 25 11.202 2.556 -2.287 1.00 0.00 H new ATOM 0 HE2 TYR A 25 8.707 1.547 1.020 1.00 0.00 H new ATOM 0 HH TYR A 25 10.837 2.094 1.236 1.00 0.00 H new ATOM 340 N LEU A 26 4.989 0.541 -5.592 1.00 0.00 N ATOM 341 CA LEU A 26 3.715 0.059 -6.112 1.00 0.00 C ATOM 342 C LEU A 26 3.895 -1.258 -6.861 1.00 0.00 C ATOM 343 O LEU A 26 3.290 -2.271 -6.508 1.00 0.00 O ATOM 344 CB LEU A 26 3.091 1.104 -7.039 1.00 0.00 C ATOM 345 CG LEU A 26 1.950 0.615 -7.931 1.00 0.00 C ATOM 346 CD1 LEU A 26 0.722 0.288 -7.097 1.00 0.00 C ATOM 347 CD2 LEU A 26 1.617 1.656 -8.990 1.00 0.00 C ATOM 0 H LEU A 26 5.246 1.477 -5.907 1.00 0.00 H new ATOM 0 HA LEU A 26 3.048 -0.113 -5.267 1.00 0.00 H new ATOM 0 HB2 LEU A 26 2.720 1.927 -6.428 1.00 0.00 H new ATOM 0 HB3 LEU A 26 3.876 1.509 -7.677 1.00 0.00 H new ATOM 0 HG LEU A 26 2.274 -0.296 -8.435 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.079 -0.058 -7.750 1.00 0.00 H new ATOM 0 HD12 LEU A 26 0.968 -0.494 -6.378 1.00 0.00 H new ATOM 0 HD13 LEU A 26 0.396 1.181 -6.564 1.00 0.00 H new ATOM 0 HD21 LEU A 26 0.803 1.291 -9.616 1.00 0.00 H new ATOM 0 HD22 LEU A 26 1.314 2.584 -8.505 1.00 0.00 H new ATOM 0 HD23 LEU A 26 2.496 1.840 -9.609 1.00 0.00 H new ATOM 359 N ILE A 27 4.731 -1.236 -7.894 1.00 0.00 N ATOM 360 CA ILE A 27 4.993 -2.429 -8.689 1.00 0.00 C ATOM 361 C ILE A 27 5.291 -3.629 -7.798 1.00 0.00 C ATOM 362 O ILE A 27 4.567 -4.626 -7.819 1.00 0.00 O ATOM 363 CB ILE A 27 6.174 -2.213 -9.654 1.00 0.00 C ATOM 364 CG1 ILE A 27 5.869 -1.067 -10.620 1.00 0.00 C ATOM 365 CG2 ILE A 27 6.472 -3.494 -10.420 1.00 0.00 C ATOM 366 CD1 ILE A 27 6.214 0.298 -10.067 1.00 0.00 C ATOM 0 H ILE A 27 5.238 -0.405 -8.200 1.00 0.00 H new ATOM 0 HA ILE A 27 4.092 -2.626 -9.269 1.00 0.00 H new ATOM 0 HB ILE A 27 7.056 -1.947 -9.072 1.00 0.00 H new ATOM 0 HG12 ILE A 27 6.423 -1.226 -11.545 1.00 0.00 H new ATOM 0 HG13 ILE A 27 4.809 -1.090 -10.875 1.00 0.00 H new ATOM 0 HG21 ILE A 27 7.309 -3.326 -11.098 1.00 0.00 H new ATOM 0 HG22 ILE A 27 6.728 -4.287 -9.717 1.00 0.00 H new ATOM 0 HG23 ILE A 27 5.593 -3.787 -10.994 1.00 0.00 H new ATOM 0 HD11 ILE A 27 5.971 1.062 -10.806 1.00 0.00 H new ATOM 0 HD12 ILE A 27 5.641 0.478 -9.158 1.00 0.00 H new ATOM 0 HD13 ILE A 27 7.279 0.340 -9.839 1.00 0.00 H new ATOM 378 N ILE A 28 6.359 -3.527 -7.015 1.00 0.00 N ATOM 379 CA ILE A 28 6.751 -4.604 -6.114 1.00 0.00 C ATOM 380 C ILE A 28 5.530 -5.264 -5.483 1.00 0.00 C ATOM 381 O ILE A 28 5.504 -6.478 -5.278 1.00 0.00 O ATOM 382 CB ILE A 28 7.680 -4.093 -4.997 1.00 0.00 C ATOM 383 CG1 ILE A 28 8.942 -3.471 -5.597 1.00 0.00 C ATOM 384 CG2 ILE A 28 8.041 -5.226 -4.048 1.00 0.00 C ATOM 385 CD1 ILE A 28 9.536 -2.369 -4.748 1.00 0.00 C ATOM 0 H ILE A 28 6.969 -2.710 -6.986 1.00 0.00 H new ATOM 0 HA ILE A 28 7.288 -5.338 -6.714 1.00 0.00 H new ATOM 0 HB ILE A 28 7.153 -3.325 -4.431 1.00 0.00 H new ATOM 0 HG12 ILE A 28 9.689 -4.252 -5.739 1.00 0.00 H new ATOM 0 HG13 ILE A 28 8.706 -3.071 -6.583 1.00 0.00 H new ATOM 0 HG21 ILE A 28 8.698 -4.849 -3.264 1.00 0.00 H new ATOM 0 HG22 ILE A 28 7.133 -5.627 -3.598 1.00 0.00 H new ATOM 0 HG23 ILE A 28 8.551 -6.015 -4.601 1.00 0.00 H new ATOM 0 HD11 ILE A 28 10.428 -1.975 -5.235 1.00 0.00 H new ATOM 0 HD12 ILE A 28 8.805 -1.569 -4.627 1.00 0.00 H new ATOM 0 HD13 ILE A 28 9.804 -2.768 -3.769 1.00 0.00 H new ATOM 397 N HIS A 29 4.519 -4.457 -5.178 1.00 0.00 N ATOM 398 CA HIS A 29 3.293 -4.964 -4.572 1.00 0.00 C ATOM 399 C HIS A 29 2.409 -5.639 -5.617 1.00 0.00 C ATOM 400 O HIS A 29 1.944 -6.761 -5.418 1.00 0.00 O ATOM 401 CB HIS A 29 2.526 -3.827 -3.896 1.00 0.00 C ATOM 402 CG HIS A 29 1.071 -4.122 -3.696 1.00 0.00 C ATOM 403 ND1 HIS A 29 0.580 -4.757 -2.574 1.00 0.00 N ATOM 404 CD2 HIS A 29 -0.001 -3.864 -4.480 1.00 0.00 C ATOM 405 CE1 HIS A 29 -0.732 -4.878 -2.679 1.00 0.00 C ATOM 406 NE2 HIS A 29 -1.109 -4.343 -3.826 1.00 0.00 N ATOM 0 H HIS A 29 4.524 -3.450 -5.340 1.00 0.00 H new ATOM 0 HA HIS A 29 3.567 -5.705 -3.821 1.00 0.00 H new ATOM 0 HB2 HIS A 29 2.982 -3.617 -2.929 1.00 0.00 H new ATOM 0 HB3 HIS A 29 2.626 -2.924 -4.498 1.00 0.00 H new ATOM 0 HD1 HIS A 29 1.141 -5.082 -1.787 1.00 0.00 H new ATOM 0 HD2 HIS A 29 0.012 -3.373 -5.442 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -1.385 -5.336 -1.951 1.00 0.00 H new ATOM 414 N MET A 30 2.182 -4.947 -6.729 1.00 0.00 N ATOM 415 CA MET A 30 1.354 -5.481 -7.804 1.00 0.00 C ATOM 416 C MET A 30 1.675 -6.950 -8.060 1.00 0.00 C ATOM 417 O MET A 30 0.838 -7.700 -8.561 1.00 0.00 O ATOM 418 CB MET A 30 1.561 -4.671 -9.086 1.00 0.00 C ATOM 419 CG MET A 30 1.252 -3.192 -8.926 1.00 0.00 C ATOM 420 SD MET A 30 -0.411 -2.893 -8.297 1.00 0.00 S ATOM 421 CE MET A 30 -1.372 -3.037 -9.801 1.00 0.00 C ATOM 0 H MET A 30 2.559 -4.017 -6.909 1.00 0.00 H new ATOM 0 HA MET A 30 0.311 -5.404 -7.498 1.00 0.00 H new ATOM 0 HB2 MET A 30 2.594 -4.785 -9.415 1.00 0.00 H new ATOM 0 HB3 MET A 30 0.929 -5.083 -9.873 1.00 0.00 H new ATOM 0 HG2 MET A 30 1.979 -2.744 -8.248 1.00 0.00 H new ATOM 0 HG3 MET A 30 1.367 -2.695 -9.889 1.00 0.00 H new ATOM 0 HE1 MET A 30 -2.426 -2.877 -9.576 1.00 0.00 H new ATOM 0 HE2 MET A 30 -1.037 -2.289 -10.520 1.00 0.00 H new ATOM 0 HE3 MET A 30 -1.239 -4.033 -10.224 1.00 0.00 H new ATOM 431 N ARG A 31 2.893 -7.354 -7.712 1.00 0.00 N ATOM 432 CA ARG A 31 3.325 -8.733 -7.905 1.00 0.00 C ATOM 433 C ARG A 31 2.263 -9.710 -7.407 1.00 0.00 C ATOM 434 O ARG A 31 2.043 -10.763 -8.006 1.00 0.00 O ATOM 435 CB ARG A 31 4.646 -8.983 -7.176 1.00 0.00 C ATOM 436 CG ARG A 31 5.808 -8.174 -7.727 1.00 0.00 C ATOM 437 CD ARG A 31 7.124 -8.578 -7.080 1.00 0.00 C ATOM 438 NE ARG A 31 8.169 -7.580 -7.295 1.00 0.00 N ATOM 439 CZ ARG A 31 8.893 -7.502 -8.406 1.00 0.00 C ATOM 440 NH1 ARG A 31 8.686 -8.357 -9.397 1.00 0.00 N ATOM 441 NH2 ARG A 31 9.825 -6.565 -8.527 1.00 0.00 N ATOM 0 H ARG A 31 3.598 -6.746 -7.295 1.00 0.00 H new ATOM 0 HA ARG A 31 3.471 -8.896 -8.973 1.00 0.00 H new ATOM 0 HB2 ARG A 31 4.519 -8.747 -6.120 1.00 0.00 H new ATOM 0 HB3 ARG A 31 4.891 -10.043 -7.238 1.00 0.00 H new ATOM 0 HG2 ARG A 31 5.873 -8.316 -8.806 1.00 0.00 H new ATOM 0 HG3 ARG A 31 5.628 -7.113 -7.556 1.00 0.00 H new ATOM 0 HD2 ARG A 31 6.973 -8.720 -6.010 1.00 0.00 H new ATOM 0 HD3 ARG A 31 7.449 -9.536 -7.486 1.00 0.00 H new ATOM 0 HE ARG A 31 8.353 -6.906 -6.551 1.00 0.00 H new ATOM 0 HH11 ARG A 31 7.969 -9.077 -9.308 1.00 0.00 H new ATOM 0 HH12 ARG A 31 9.243 -8.295 -10.249 1.00 0.00 H new ATOM 0 HH21 ARG A 31 9.986 -5.904 -7.767 1.00 0.00 H new ATOM 0 HH22 ARG A 31 10.381 -6.506 -9.380 1.00 0.00 H new ATOM 455 N THR A 32 1.609 -9.354 -6.306 1.00 0.00 N ATOM 456 CA THR A 32 0.572 -10.199 -5.726 1.00 0.00 C ATOM 457 C THR A 32 -0.649 -10.272 -6.635 1.00 0.00 C ATOM 458 O THR A 32 -1.342 -11.290 -6.680 1.00 0.00 O ATOM 459 CB THR A 32 0.137 -9.684 -4.341 1.00 0.00 C ATOM 460 OG1 THR A 32 -0.635 -10.683 -3.667 1.00 0.00 O ATOM 461 CG2 THR A 32 -0.679 -8.407 -4.470 1.00 0.00 C ATOM 0 H THR A 32 1.779 -8.486 -5.798 1.00 0.00 H new ATOM 0 HA THR A 32 1.000 -11.195 -5.617 1.00 0.00 H new ATOM 0 HB THR A 32 1.034 -9.466 -3.761 1.00 0.00 H new ATOM 0 HG1 THR A 32 -0.906 -10.348 -2.787 1.00 0.00 H new ATOM 0 HG21 THR A 32 -0.975 -8.063 -3.479 1.00 0.00 H new ATOM 0 HG22 THR A 32 -0.078 -7.639 -4.957 1.00 0.00 H new ATOM 0 HG23 THR A 32 -1.570 -8.603 -5.067 1.00 0.00 H new ATOM 469 N HIS A 33 -0.909 -9.188 -7.359 1.00 0.00 N ATOM 470 CA HIS A 33 -2.048 -9.131 -8.268 1.00 0.00 C ATOM 471 C HIS A 33 -1.694 -9.743 -9.621 1.00 0.00 C ATOM 472 O HIS A 33 -2.334 -9.453 -10.632 1.00 0.00 O ATOM 473 CB HIS A 33 -2.506 -7.684 -8.455 1.00 0.00 C ATOM 474 CG HIS A 33 -3.098 -7.079 -7.219 1.00 0.00 C ATOM 475 ND1 HIS A 33 -4.243 -7.560 -6.619 1.00 0.00 N ATOM 476 CD2 HIS A 33 -2.695 -6.028 -6.468 1.00 0.00 C ATOM 477 CE1 HIS A 33 -4.520 -6.829 -5.554 1.00 0.00 C ATOM 478 NE2 HIS A 33 -3.595 -5.893 -5.440 1.00 0.00 N ATOM 0 H HIS A 33 -0.346 -8.337 -7.334 1.00 0.00 H new ATOM 0 HA HIS A 33 -2.862 -9.708 -7.829 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -1.656 -7.081 -8.774 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -3.243 -7.645 -9.257 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -1.827 -5.410 -6.644 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -5.360 -6.972 -4.890 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -3.556 -5.185 -4.707 1.00 0.00 H new