USER MOD reduce.3.24.130724 H: found=0, std=0, add=193, rem=0, adj=9 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 130:sc= -0.36 USER MOD Set 1.2: A 16 CYS SG : rot 180:sc= -0.111 USER MOD Set 1.3: A 29 HIS : no HD1:sc= 0.336 K(o=-0.21,f=-4) USER MOD Set 1.4: A 33 HIS : no HD1:sc= -0.0788 K(o=-0.21,f=-4.4!) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot -107:sc= 0.489! USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 155:sc= -0.148 (180deg=-0.594) USER MOD Single : A 32 THR OG1 : rot -76:sc= 1.02 USER MOD ----------------------------------------------------------------- ATOM 104 N PRO A 10 0.945 9.835 -5.876 1.00 0.00 N ATOM 105 CA PRO A 10 1.164 9.694 -7.319 1.00 0.00 C ATOM 106 C PRO A 10 0.837 8.291 -7.820 1.00 0.00 C ATOM 107 O PRO A 10 0.514 8.100 -8.993 1.00 0.00 O ATOM 108 CB PRO A 10 2.658 9.984 -7.480 1.00 0.00 C ATOM 109 CG PRO A 10 3.256 9.645 -6.158 1.00 0.00 C ATOM 110 CD PRO A 10 2.208 9.978 -5.132 1.00 0.00 C ATOM 0 HA PRO A 10 0.522 10.359 -7.896 1.00 0.00 H new ATOM 0 HB2 PRO A 10 3.094 9.382 -8.277 1.00 0.00 H new ATOM 0 HB3 PRO A 10 2.833 11.029 -7.737 1.00 0.00 H new ATOM 0 HG2 PRO A 10 3.527 8.590 -6.111 1.00 0.00 H new ATOM 0 HG3 PRO A 10 4.168 10.216 -5.984 1.00 0.00 H new ATOM 0 HD2 PRO A 10 2.251 9.301 -4.279 1.00 0.00 H new ATOM 0 HD3 PRO A 10 2.333 10.989 -4.743 1.00 0.00 H new ATOM 118 N TYR A 11 0.923 7.313 -6.925 1.00 0.00 N ATOM 119 CA TYR A 11 0.638 5.927 -7.278 1.00 0.00 C ATOM 120 C TYR A 11 -0.336 5.302 -6.285 1.00 0.00 C ATOM 121 O TYR A 11 -0.261 5.551 -5.082 1.00 0.00 O ATOM 122 CB TYR A 11 1.932 5.114 -7.322 1.00 0.00 C ATOM 123 CG TYR A 11 3.080 5.837 -7.988 1.00 0.00 C ATOM 124 CD1 TYR A 11 3.216 5.839 -9.371 1.00 0.00 C ATOM 125 CD2 TYR A 11 4.029 6.518 -7.235 1.00 0.00 C ATOM 126 CE1 TYR A 11 4.264 6.498 -9.984 1.00 0.00 C ATOM 127 CE2 TYR A 11 5.079 7.181 -7.841 1.00 0.00 C ATOM 128 CZ TYR A 11 5.193 7.168 -9.215 1.00 0.00 C ATOM 129 OH TYR A 11 6.238 7.826 -9.821 1.00 0.00 O ATOM 0 H TYR A 11 1.188 7.454 -5.950 1.00 0.00 H new ATOM 0 HA TYR A 11 0.177 5.917 -8.266 1.00 0.00 H new ATOM 0 HB2 TYR A 11 2.221 4.851 -6.304 1.00 0.00 H new ATOM 0 HB3 TYR A 11 1.746 4.180 -7.852 1.00 0.00 H new ATOM 0 HD1 TYR A 11 2.490 5.317 -9.977 1.00 0.00 H new ATOM 0 HD2 TYR A 11 3.944 6.529 -6.158 1.00 0.00 H new ATOM 0 HE1 TYR A 11 4.356 6.489 -11.060 1.00 0.00 H new ATOM 0 HE2 TYR A 11 5.807 7.707 -7.241 1.00 0.00 H new ATOM 0 HH TYR A 11 6.800 8.247 -9.137 1.00 0.00 H new ATOM 139 N GLY A 12 -1.253 4.486 -6.798 1.00 0.00 N ATOM 140 CA GLY A 12 -2.229 3.836 -5.943 1.00 0.00 C ATOM 141 C GLY A 12 -2.800 2.578 -6.567 1.00 0.00 C ATOM 142 O GLY A 12 -3.190 2.578 -7.735 1.00 0.00 O ATOM 0 H GLY A 12 -1.337 4.264 -7.790 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -1.763 3.586 -4.990 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -3.040 4.532 -5.728 1.00 0.00 H new ATOM 146 N CYS A 13 -2.848 1.502 -5.789 1.00 0.00 N ATOM 147 CA CYS A 13 -3.372 0.231 -6.272 1.00 0.00 C ATOM 148 C CYS A 13 -4.895 0.198 -6.172 1.00 0.00 C ATOM 149 O CYS A 13 -5.455 0.172 -5.076 1.00 0.00 O ATOM 150 CB CYS A 13 -2.772 -0.928 -5.474 1.00 0.00 C ATOM 151 SG CYS A 13 -2.958 -2.555 -6.273 1.00 0.00 S ATOM 0 H CYS A 13 -2.530 1.485 -4.820 1.00 0.00 H new ATOM 0 HA CYS A 13 -3.092 0.125 -7.320 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.712 -0.733 -5.312 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -3.243 -0.961 -4.492 1.00 0.00 H new ATOM 0 HG CYS A 13 -1.807 -3.159 -6.300 1.00 0.00 H new ATOM 156 N SER A 14 -5.558 0.197 -7.323 1.00 0.00 N ATOM 157 CA SER A 14 -7.016 0.170 -7.366 1.00 0.00 C ATOM 158 C SER A 14 -7.543 -1.228 -7.057 1.00 0.00 C ATOM 159 O SER A 14 -8.544 -1.384 -6.359 1.00 0.00 O ATOM 160 CB SER A 14 -7.515 0.624 -8.739 1.00 0.00 C ATOM 161 OG SER A 14 -8.891 0.962 -8.695 1.00 0.00 O ATOM 0 H SER A 14 -5.109 0.215 -8.239 1.00 0.00 H new ATOM 0 HA SER A 14 -7.390 0.856 -6.606 1.00 0.00 H new ATOM 0 HB2 SER A 14 -6.936 1.485 -9.073 1.00 0.00 H new ATOM 0 HB3 SER A 14 -7.355 -0.170 -9.468 1.00 0.00 H new ATOM 0 HG SER A 14 -9.186 1.250 -9.584 1.00 0.00 H new ATOM 167 N GLU A 15 -6.860 -2.240 -7.582 1.00 0.00 N ATOM 168 CA GLU A 15 -7.260 -3.625 -7.364 1.00 0.00 C ATOM 169 C GLU A 15 -7.776 -3.824 -5.941 1.00 0.00 C ATOM 170 O GLU A 15 -8.910 -4.258 -5.736 1.00 0.00 O ATOM 171 CB GLU A 15 -6.083 -4.567 -7.627 1.00 0.00 C ATOM 172 CG GLU A 15 -5.665 -4.625 -9.086 1.00 0.00 C ATOM 173 CD GLU A 15 -6.835 -4.870 -10.019 1.00 0.00 C ATOM 174 OE1 GLU A 15 -7.547 -3.898 -10.346 1.00 0.00 O ATOM 175 OE2 GLU A 15 -7.038 -6.035 -10.421 1.00 0.00 O ATOM 0 H GLU A 15 -6.028 -2.127 -8.161 1.00 0.00 H new ATOM 0 HA GLU A 15 -8.065 -3.858 -8.061 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -5.231 -4.248 -7.026 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -6.350 -5.570 -7.294 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -5.178 -3.688 -9.358 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -4.928 -5.417 -9.218 1.00 0.00 H new ATOM 182 N CYS A 16 -6.936 -3.504 -4.963 1.00 0.00 N ATOM 183 CA CYS A 16 -7.305 -3.648 -3.560 1.00 0.00 C ATOM 184 C CYS A 16 -7.570 -2.286 -2.925 1.00 0.00 C ATOM 185 O CYS A 16 -8.516 -2.121 -2.155 1.00 0.00 O ATOM 186 CB CYS A 16 -6.199 -4.375 -2.792 1.00 0.00 C ATOM 187 SG CYS A 16 -4.585 -3.532 -2.838 1.00 0.00 S ATOM 0 H CYS A 16 -5.994 -3.143 -5.116 1.00 0.00 H new ATOM 0 HA CYS A 16 -8.221 -4.237 -3.509 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -6.508 -4.489 -1.753 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -6.085 -5.378 -3.203 1.00 0.00 H new ATOM 0 HG CYS A 16 -3.716 -4.222 -2.160 1.00 0.00 H new ATOM 192 N GLY A 17 -6.727 -1.312 -3.253 1.00 0.00 N ATOM 193 CA GLY A 17 -6.886 0.023 -2.707 1.00 0.00 C ATOM 194 C GLY A 17 -5.764 0.400 -1.760 1.00 0.00 C ATOM 195 O GLY A 17 -5.950 0.426 -0.544 1.00 0.00 O ATOM 0 H GLY A 17 -5.936 -1.424 -3.888 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -6.925 0.744 -3.524 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -7.838 0.086 -2.180 1.00 0.00 H new ATOM 199 N LYS A 18 -4.594 0.692 -2.319 1.00 0.00 N ATOM 200 CA LYS A 18 -3.436 1.069 -1.517 1.00 0.00 C ATOM 201 C LYS A 18 -2.688 2.234 -2.156 1.00 0.00 C ATOM 202 O LYS A 18 -3.070 2.721 -3.220 1.00 0.00 O ATOM 203 CB LYS A 18 -2.494 -0.126 -1.351 1.00 0.00 C ATOM 204 CG LYS A 18 -3.036 -1.204 -0.428 1.00 0.00 C ATOM 205 CD LYS A 18 -1.949 -2.180 -0.012 1.00 0.00 C ATOM 206 CE LYS A 18 -2.497 -3.271 0.895 1.00 0.00 C ATOM 207 NZ LYS A 18 -1.487 -4.335 1.155 1.00 0.00 N ATOM 0 H LYS A 18 -4.423 0.675 -3.324 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.792 1.383 -0.536 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -2.298 -0.563 -2.330 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -1.538 0.226 -0.963 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -3.469 -0.741 0.459 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -3.839 -1.744 -0.930 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -1.505 -2.632 -0.899 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -1.153 -1.642 0.504 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -2.814 -2.832 1.841 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -3.382 -3.714 0.437 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -1.899 -5.060 1.777 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -1.203 -4.772 0.255 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -0.653 -3.917 1.615 1.00 0.00 H new ATOM 221 N ALA A 19 -1.619 2.676 -1.501 1.00 0.00 N ATOM 222 CA ALA A 19 -0.816 3.782 -2.008 1.00 0.00 C ATOM 223 C ALA A 19 0.670 3.535 -1.770 1.00 0.00 C ATOM 224 O ALA A 19 1.049 2.783 -0.872 1.00 0.00 O ATOM 225 CB ALA A 19 -1.246 5.088 -1.357 1.00 0.00 C ATOM 0 H ALA A 19 -1.289 2.285 -0.618 1.00 0.00 H new ATOM 0 HA ALA A 19 -0.979 3.854 -3.083 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -0.638 5.905 -1.745 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.296 5.278 -1.582 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -1.113 5.017 -0.277 1.00 0.00 H new ATOM 231 N PHE A 20 1.508 4.171 -2.582 1.00 0.00 N ATOM 232 CA PHE A 20 2.953 4.019 -2.460 1.00 0.00 C ATOM 233 C PHE A 20 3.672 5.302 -2.867 1.00 0.00 C ATOM 234 O PHE A 20 3.669 5.683 -4.038 1.00 0.00 O ATOM 235 CB PHE A 20 3.439 2.854 -3.325 1.00 0.00 C ATOM 236 CG PHE A 20 2.536 1.654 -3.277 1.00 0.00 C ATOM 237 CD1 PHE A 20 1.354 1.631 -4.000 1.00 0.00 C ATOM 238 CD2 PHE A 20 2.869 0.551 -2.508 1.00 0.00 C ATOM 239 CE1 PHE A 20 0.521 0.529 -3.958 1.00 0.00 C ATOM 240 CE2 PHE A 20 2.040 -0.554 -2.463 1.00 0.00 C ATOM 241 CZ PHE A 20 0.864 -0.565 -3.187 1.00 0.00 C ATOM 0 H PHE A 20 1.211 4.796 -3.331 1.00 0.00 H new ATOM 0 HA PHE A 20 3.184 3.809 -1.416 1.00 0.00 H new ATOM 0 HB2 PHE A 20 3.528 3.191 -4.358 1.00 0.00 H new ATOM 0 HB3 PHE A 20 4.437 2.561 -2.999 1.00 0.00 H new ATOM 0 HD1 PHE A 20 1.081 2.484 -4.603 1.00 0.00 H new ATOM 0 HD2 PHE A 20 3.786 0.555 -1.938 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -0.397 0.523 -4.527 1.00 0.00 H new ATOM 0 HE2 PHE A 20 2.312 -1.409 -1.862 1.00 0.00 H new ATOM 0 HZ PHE A 20 0.214 -1.427 -3.151 1.00 0.00 H new ATOM 251 N ARG A 21 4.285 5.965 -1.892 1.00 0.00 N ATOM 252 CA ARG A 21 5.005 7.206 -2.146 1.00 0.00 C ATOM 253 C ARG A 21 5.752 7.138 -3.476 1.00 0.00 C ATOM 254 O ARG A 21 5.765 8.102 -4.242 1.00 0.00 O ATOM 255 CB ARG A 21 5.989 7.492 -1.011 1.00 0.00 C ATOM 256 CG ARG A 21 6.934 8.647 -1.299 1.00 0.00 C ATOM 257 CD ARG A 21 6.193 9.975 -1.340 1.00 0.00 C ATOM 258 NE ARG A 21 5.588 10.304 -0.053 1.00 0.00 N ATOM 259 CZ ARG A 21 4.799 11.355 0.141 1.00 0.00 C ATOM 260 NH1 ARG A 21 4.522 12.175 -0.864 1.00 0.00 N ATOM 261 NH2 ARG A 21 4.285 11.588 1.342 1.00 0.00 N ATOM 0 H ARG A 21 4.297 5.663 -0.918 1.00 0.00 H new ATOM 0 HA ARG A 21 4.276 8.015 -2.198 1.00 0.00 H new ATOM 0 HB2 ARG A 21 5.428 7.711 -0.102 1.00 0.00 H new ATOM 0 HB3 ARG A 21 6.575 6.594 -0.815 1.00 0.00 H new ATOM 0 HG2 ARG A 21 7.709 8.685 -0.533 1.00 0.00 H new ATOM 0 HG3 ARG A 21 7.436 8.479 -2.252 1.00 0.00 H new ATOM 0 HD2 ARG A 21 6.884 10.767 -1.629 1.00 0.00 H new ATOM 0 HD3 ARG A 21 5.418 9.934 -2.105 1.00 0.00 H new ATOM 0 HE ARG A 21 5.782 9.694 0.741 1.00 0.00 H new ATOM 0 HH11 ARG A 21 4.915 11.999 -1.789 1.00 0.00 H new ATOM 0 HH12 ARG A 21 3.916 12.981 -0.712 1.00 0.00 H new ATOM 0 HH21 ARG A 21 4.496 10.960 2.117 1.00 0.00 H new ATOM 0 HH22 ARG A 21 3.679 12.395 1.490 1.00 0.00 H new ATOM 275 N SER A 22 6.373 5.994 -3.742 1.00 0.00 N ATOM 276 CA SER A 22 7.126 5.801 -4.976 1.00 0.00 C ATOM 277 C SER A 22 6.444 4.773 -5.873 1.00 0.00 C ATOM 278 O SER A 22 5.506 4.093 -5.457 1.00 0.00 O ATOM 279 CB SER A 22 8.555 5.353 -4.662 1.00 0.00 C ATOM 280 OG SER A 22 8.590 3.988 -4.286 1.00 0.00 O ATOM 0 H SER A 22 6.370 5.186 -3.119 1.00 0.00 H new ATOM 0 HA SER A 22 7.160 6.754 -5.505 1.00 0.00 H new ATOM 0 HB2 SER A 22 9.189 5.509 -5.535 1.00 0.00 H new ATOM 0 HB3 SER A 22 8.963 5.966 -3.858 1.00 0.00 H new ATOM 0 HG SER A 22 8.755 3.918 -3.322 1.00 0.00 H new ATOM 286 N LYS A 23 6.922 4.666 -7.108 1.00 0.00 N ATOM 287 CA LYS A 23 6.361 3.721 -8.067 1.00 0.00 C ATOM 288 C LYS A 23 6.845 2.303 -7.780 1.00 0.00 C ATOM 289 O LYS A 23 6.043 1.381 -7.634 1.00 0.00 O ATOM 290 CB LYS A 23 6.743 4.123 -9.493 1.00 0.00 C ATOM 291 CG LYS A 23 6.176 3.200 -10.558 1.00 0.00 C ATOM 292 CD LYS A 23 6.046 3.906 -11.897 1.00 0.00 C ATOM 293 CE LYS A 23 7.329 3.807 -12.707 1.00 0.00 C ATOM 294 NZ LYS A 23 7.062 3.813 -14.172 1.00 0.00 N ATOM 0 H LYS A 23 7.697 5.222 -7.469 1.00 0.00 H new ATOM 0 HA LYS A 23 5.276 3.743 -7.968 1.00 0.00 H new ATOM 0 HB2 LYS A 23 6.394 5.138 -9.681 1.00 0.00 H new ATOM 0 HB3 LYS A 23 7.830 4.138 -9.578 1.00 0.00 H new ATOM 0 HG2 LYS A 23 6.822 2.329 -10.666 1.00 0.00 H new ATOM 0 HG3 LYS A 23 5.199 2.835 -10.242 1.00 0.00 H new ATOM 0 HD2 LYS A 23 5.223 3.468 -12.462 1.00 0.00 H new ATOM 0 HD3 LYS A 23 5.798 4.955 -11.734 1.00 0.00 H new ATOM 0 HE2 LYS A 23 7.984 4.641 -12.454 1.00 0.00 H new ATOM 0 HE3 LYS A 23 7.859 2.893 -12.438 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 7.962 3.744 -14.689 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 6.458 3.003 -14.418 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 6.579 4.696 -14.433 1.00 0.00 H new ATOM 308 N SER A 24 8.162 2.137 -7.700 1.00 0.00 N ATOM 309 CA SER A 24 8.752 0.831 -7.433 1.00 0.00 C ATOM 310 C SER A 24 7.964 0.087 -6.359 1.00 0.00 C ATOM 311 O SER A 24 7.632 -1.088 -6.519 1.00 0.00 O ATOM 312 CB SER A 24 10.210 0.987 -6.995 1.00 0.00 C ATOM 313 OG SER A 24 11.040 1.318 -8.094 1.00 0.00 O ATOM 0 H SER A 24 8.840 2.890 -7.816 1.00 0.00 H new ATOM 0 HA SER A 24 8.716 0.249 -8.354 1.00 0.00 H new ATOM 0 HB2 SER A 24 10.283 1.763 -6.233 1.00 0.00 H new ATOM 0 HB3 SER A 24 10.557 0.060 -6.539 1.00 0.00 H new ATOM 0 HG SER A 24 11.966 1.414 -7.787 1.00 0.00 H new ATOM 319 N TYR A 25 7.666 0.781 -5.266 1.00 0.00 N ATOM 320 CA TYR A 25 6.919 0.187 -4.164 1.00 0.00 C ATOM 321 C TYR A 25 5.649 -0.491 -4.670 1.00 0.00 C ATOM 322 O TYR A 25 5.337 -1.619 -4.284 1.00 0.00 O ATOM 323 CB TYR A 25 6.562 1.254 -3.128 1.00 0.00 C ATOM 324 CG TYR A 25 7.608 1.425 -2.050 1.00 0.00 C ATOM 325 CD1 TYR A 25 8.109 0.328 -1.360 1.00 0.00 C ATOM 326 CD2 TYR A 25 8.095 2.684 -1.721 1.00 0.00 C ATOM 327 CE1 TYR A 25 9.064 0.480 -0.374 1.00 0.00 C ATOM 328 CE2 TYR A 25 9.052 2.845 -0.738 1.00 0.00 C ATOM 329 CZ TYR A 25 9.533 1.740 -0.067 1.00 0.00 C ATOM 330 OH TYR A 25 10.485 1.897 0.915 1.00 0.00 O ATOM 0 H TYR A 25 7.930 1.755 -5.120 1.00 0.00 H new ATOM 0 HA TYR A 25 7.551 -0.568 -3.696 1.00 0.00 H new ATOM 0 HB2 TYR A 25 6.417 2.207 -3.636 1.00 0.00 H new ATOM 0 HB3 TYR A 25 5.612 0.993 -2.662 1.00 0.00 H new ATOM 0 HD1 TYR A 25 7.745 -0.661 -1.599 1.00 0.00 H new ATOM 0 HD2 TYR A 25 7.719 3.552 -2.243 1.00 0.00 H new ATOM 0 HE1 TYR A 25 9.442 -0.383 0.154 1.00 0.00 H new ATOM 0 HE2 TYR A 25 9.422 3.831 -0.496 1.00 0.00 H new ATOM 0 HH TYR A 25 10.707 2.847 1.006 1.00 0.00 H new ATOM 340 N LEU A 26 4.921 0.203 -5.537 1.00 0.00 N ATOM 341 CA LEU A 26 3.685 -0.330 -6.098 1.00 0.00 C ATOM 342 C LEU A 26 3.916 -1.707 -6.714 1.00 0.00 C ATOM 343 O LEU A 26 3.266 -2.683 -6.338 1.00 0.00 O ATOM 344 CB LEU A 26 3.126 0.626 -7.154 1.00 0.00 C ATOM 345 CG LEU A 26 1.899 0.135 -7.922 1.00 0.00 C ATOM 346 CD1 LEU A 26 0.736 -0.108 -6.972 1.00 0.00 C ATOM 347 CD2 LEU A 26 1.509 1.135 -9.000 1.00 0.00 C ATOM 0 H LEU A 26 5.165 1.137 -5.867 1.00 0.00 H new ATOM 0 HA LEU A 26 2.962 -0.430 -5.289 1.00 0.00 H new ATOM 0 HB2 LEU A 26 2.871 1.566 -6.665 1.00 0.00 H new ATOM 0 HB3 LEU A 26 3.916 0.844 -7.872 1.00 0.00 H new ATOM 0 HG LEU A 26 2.151 -0.809 -8.404 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.128 -0.457 -7.537 1.00 0.00 H new ATOM 0 HD12 LEU A 26 1.018 -0.862 -6.237 1.00 0.00 H new ATOM 0 HD13 LEU A 26 0.484 0.821 -6.460 1.00 0.00 H new ATOM 0 HD21 LEU A 26 0.634 0.769 -9.536 1.00 0.00 H new ATOM 0 HD22 LEU A 26 1.277 2.095 -8.539 1.00 0.00 H new ATOM 0 HD23 LEU A 26 2.337 1.259 -9.698 1.00 0.00 H new ATOM 359 N ILE A 27 4.846 -1.777 -7.660 1.00 0.00 N ATOM 360 CA ILE A 27 5.165 -3.035 -8.325 1.00 0.00 C ATOM 361 C ILE A 27 5.373 -4.155 -7.312 1.00 0.00 C ATOM 362 O ILE A 27 4.695 -5.182 -7.359 1.00 0.00 O ATOM 363 CB ILE A 27 6.428 -2.906 -9.197 1.00 0.00 C ATOM 364 CG1 ILE A 27 6.244 -1.800 -10.239 1.00 0.00 C ATOM 365 CG2 ILE A 27 6.741 -4.232 -9.874 1.00 0.00 C ATOM 366 CD1 ILE A 27 7.546 -1.293 -10.818 1.00 0.00 C ATOM 0 H ILE A 27 5.392 -0.978 -7.983 1.00 0.00 H new ATOM 0 HA ILE A 27 4.316 -3.279 -8.963 1.00 0.00 H new ATOM 0 HB ILE A 27 7.269 -2.640 -8.556 1.00 0.00 H new ATOM 0 HG12 ILE A 27 5.617 -2.175 -11.048 1.00 0.00 H new ATOM 0 HG13 ILE A 27 5.710 -0.967 -9.782 1.00 0.00 H new ATOM 0 HG21 ILE A 27 7.636 -4.125 -10.487 1.00 0.00 H new ATOM 0 HG22 ILE A 27 6.909 -4.997 -9.116 1.00 0.00 H new ATOM 0 HG23 ILE A 27 5.902 -4.525 -10.505 1.00 0.00 H new ATOM 0 HD11 ILE A 27 7.339 -0.511 -11.549 1.00 0.00 H new ATOM 0 HD12 ILE A 27 8.166 -0.888 -10.019 1.00 0.00 H new ATOM 0 HD13 ILE A 27 8.072 -2.114 -11.304 1.00 0.00 H new ATOM 378 N ILE A 28 6.312 -3.949 -6.395 1.00 0.00 N ATOM 379 CA ILE A 28 6.607 -4.941 -5.368 1.00 0.00 C ATOM 380 C ILE A 28 5.325 -5.536 -4.795 1.00 0.00 C ATOM 381 O ILE A 28 5.322 -6.658 -4.286 1.00 0.00 O ATOM 382 CB ILE A 28 7.436 -4.334 -4.220 1.00 0.00 C ATOM 383 CG1 ILE A 28 8.767 -3.799 -4.751 1.00 0.00 C ATOM 384 CG2 ILE A 28 7.671 -5.370 -3.131 1.00 0.00 C ATOM 385 CD1 ILE A 28 9.570 -3.041 -3.717 1.00 0.00 C ATOM 0 H ILE A 28 6.882 -3.104 -6.342 1.00 0.00 H new ATOM 0 HA ILE A 28 7.188 -5.729 -5.847 1.00 0.00 H new ATOM 0 HB ILE A 28 6.878 -3.503 -3.789 1.00 0.00 H new ATOM 0 HG12 ILE A 28 9.363 -4.633 -5.122 1.00 0.00 H new ATOM 0 HG13 ILE A 28 8.573 -3.144 -5.600 1.00 0.00 H new ATOM 0 HG21 ILE A 28 8.258 -4.926 -2.327 1.00 0.00 H new ATOM 0 HG22 ILE A 28 6.712 -5.707 -2.737 1.00 0.00 H new ATOM 0 HG23 ILE A 28 8.211 -6.220 -3.548 1.00 0.00 H new ATOM 0 HD11 ILE A 28 10.501 -2.691 -4.164 1.00 0.00 H new ATOM 0 HD12 ILE A 28 8.993 -2.186 -3.364 1.00 0.00 H new ATOM 0 HD13 ILE A 28 9.795 -3.699 -2.878 1.00 0.00 H new ATOM 397 N HIS A 29 4.237 -4.778 -4.881 1.00 0.00 N ATOM 398 CA HIS A 29 2.947 -5.232 -4.373 1.00 0.00 C ATOM 399 C HIS A 29 2.097 -5.820 -5.496 1.00 0.00 C ATOM 400 O HIS A 29 1.326 -6.754 -5.279 1.00 0.00 O ATOM 401 CB HIS A 29 2.202 -4.075 -3.707 1.00 0.00 C ATOM 402 CG HIS A 29 0.749 -4.354 -3.472 1.00 0.00 C ATOM 403 ND1 HIS A 29 0.297 -5.222 -2.500 1.00 0.00 N ATOM 404 CD2 HIS A 29 -0.355 -3.873 -4.088 1.00 0.00 C ATOM 405 CE1 HIS A 29 -1.023 -5.264 -2.530 1.00 0.00 C ATOM 406 NE2 HIS A 29 -1.444 -4.454 -3.485 1.00 0.00 N ATOM 0 H HIS A 29 4.222 -3.847 -5.297 1.00 0.00 H new ATOM 0 HA HIS A 29 3.130 -6.011 -3.633 1.00 0.00 H new ATOM 0 HB2 HIS A 29 2.679 -3.848 -2.753 1.00 0.00 H new ATOM 0 HB3 HIS A 29 2.297 -3.186 -4.331 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -0.376 -3.164 -4.902 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -1.651 -5.859 -1.884 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -2.419 -4.287 -3.734 1.00 0.00 H new ATOM 414 N MET A 30 2.244 -5.266 -6.695 1.00 0.00 N ATOM 415 CA MET A 30 1.490 -5.736 -7.851 1.00 0.00 C ATOM 416 C MET A 30 1.929 -7.141 -8.252 1.00 0.00 C ATOM 417 O MET A 30 1.125 -7.939 -8.735 1.00 0.00 O ATOM 418 CB MET A 30 1.672 -4.777 -9.030 1.00 0.00 C ATOM 419 CG MET A 30 1.251 -3.349 -8.721 1.00 0.00 C ATOM 420 SD MET A 30 0.652 -2.472 -10.178 1.00 0.00 S ATOM 421 CE MET A 30 -0.877 -3.349 -10.496 1.00 0.00 C ATOM 0 H MET A 30 2.878 -4.491 -6.891 1.00 0.00 H new ATOM 0 HA MET A 30 0.436 -5.768 -7.577 1.00 0.00 H new ATOM 0 HB2 MET A 30 2.719 -4.781 -9.333 1.00 0.00 H new ATOM 0 HB3 MET A 30 1.093 -5.143 -9.878 1.00 0.00 H new ATOM 0 HG2 MET A 30 0.469 -3.361 -7.962 1.00 0.00 H new ATOM 0 HG3 MET A 30 2.098 -2.808 -8.298 1.00 0.00 H new ATOM 0 HE1 MET A 30 -1.563 -2.699 -11.040 1.00 0.00 H new ATOM 0 HE2 MET A 30 -0.670 -4.238 -11.092 1.00 0.00 H new ATOM 0 HE3 MET A 30 -1.330 -3.645 -9.550 1.00 0.00 H new ATOM 431 N ARG A 31 3.209 -7.437 -8.048 1.00 0.00 N ATOM 432 CA ARG A 31 3.754 -8.745 -8.390 1.00 0.00 C ATOM 433 C ARG A 31 2.833 -9.861 -7.906 1.00 0.00 C ATOM 434 O ARG A 31 2.732 -10.915 -8.535 1.00 0.00 O ATOM 435 CB ARG A 31 5.146 -8.917 -7.778 1.00 0.00 C ATOM 436 CG ARG A 31 5.138 -9.004 -6.261 1.00 0.00 C ATOM 437 CD ARG A 31 6.550 -9.046 -5.698 1.00 0.00 C ATOM 438 NE ARG A 31 7.122 -10.389 -5.755 1.00 0.00 N ATOM 439 CZ ARG A 31 7.733 -10.883 -6.826 1.00 0.00 C ATOM 440 NH1 ARG A 31 7.851 -10.148 -7.923 1.00 0.00 N ATOM 441 NH2 ARG A 31 8.227 -12.114 -6.800 1.00 0.00 N ATOM 0 H ARG A 31 3.887 -6.789 -7.648 1.00 0.00 H new ATOM 0 HA ARG A 31 3.831 -8.806 -9.476 1.00 0.00 H new ATOM 0 HB2 ARG A 31 5.602 -9.820 -8.183 1.00 0.00 H new ATOM 0 HB3 ARG A 31 5.773 -8.079 -8.082 1.00 0.00 H new ATOM 0 HG2 ARG A 31 4.606 -8.146 -5.849 1.00 0.00 H new ATOM 0 HG3 ARG A 31 4.594 -9.896 -5.949 1.00 0.00 H new ATOM 0 HD2 ARG A 31 7.184 -8.358 -6.257 1.00 0.00 H new ATOM 0 HD3 ARG A 31 6.539 -8.700 -4.664 1.00 0.00 H new ATOM 0 HE ARG A 31 7.048 -10.980 -4.927 1.00 0.00 H new ATOM 0 HH11 ARG A 31 7.472 -9.201 -7.946 1.00 0.00 H new ATOM 0 HH12 ARG A 31 8.321 -10.529 -8.744 1.00 0.00 H new ATOM 0 HH21 ARG A 31 8.138 -12.682 -5.957 1.00 0.00 H new ATOM 0 HH22 ARG A 31 8.696 -12.493 -7.623 1.00 0.00 H new ATOM 455 N THR A 32 2.163 -9.623 -6.783 1.00 0.00 N ATOM 456 CA THR A 32 1.252 -10.608 -6.213 1.00 0.00 C ATOM 457 C THR A 32 -0.092 -10.595 -6.933 1.00 0.00 C ATOM 458 O THR A 32 -0.574 -11.634 -7.387 1.00 0.00 O ATOM 459 CB THR A 32 1.019 -10.355 -4.712 1.00 0.00 C ATOM 460 OG1 THR A 32 0.432 -9.064 -4.517 1.00 0.00 O ATOM 461 CG2 THR A 32 2.326 -10.446 -3.939 1.00 0.00 C ATOM 0 H THR A 32 2.234 -8.756 -6.250 1.00 0.00 H new ATOM 0 HA THR A 32 1.721 -11.584 -6.341 1.00 0.00 H new ATOM 0 HB THR A 32 0.340 -11.121 -4.338 1.00 0.00 H new ATOM 0 HG1 THR A 32 1.120 -8.373 -4.618 1.00 0.00 H new ATOM 0 HG21 THR A 32 2.137 -10.264 -2.881 1.00 0.00 H new ATOM 0 HG22 THR A 32 2.755 -11.440 -4.065 1.00 0.00 H new ATOM 0 HG23 THR A 32 3.025 -9.699 -4.316 1.00 0.00 H new ATOM 469 N HIS A 33 -0.692 -9.414 -7.036 1.00 0.00 N ATOM 470 CA HIS A 33 -1.981 -9.267 -7.703 1.00 0.00 C ATOM 471 C HIS A 33 -2.001 -10.034 -9.021 1.00 0.00 C ATOM 472 O HIS A 33 -2.856 -10.893 -9.239 1.00 0.00 O ATOM 473 CB HIS A 33 -2.282 -7.789 -7.955 1.00 0.00 C ATOM 474 CG HIS A 33 -3.011 -7.126 -6.827 1.00 0.00 C ATOM 475 ND1 HIS A 33 -4.033 -7.735 -6.129 1.00 0.00 N ATOM 476 CD2 HIS A 33 -2.860 -5.899 -6.275 1.00 0.00 C ATOM 477 CE1 HIS A 33 -4.479 -6.911 -5.198 1.00 0.00 C ATOM 478 NE2 HIS A 33 -3.784 -5.790 -5.265 1.00 0.00 N ATOM 0 H HIS A 33 -0.307 -8.545 -6.666 1.00 0.00 H new ATOM 0 HA HIS A 33 -2.750 -9.681 -7.051 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -1.345 -7.261 -8.132 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -2.876 -7.697 -8.864 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -2.146 -5.146 -6.573 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -5.277 -7.119 -4.500 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -3.913 -4.976 -4.664 1.00 0.00 H new