USER MOD reduce.3.24.130724 H: found=0, std=0, add=182, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 179 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 25 LYS NZ :NH3+ -140:sc= -0.183 (180deg=-0.596) USER MOD Set 1.2: A 29 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 15 CYS SG : rot 176:sc= -1.39 USER MOD Set 2.2: A 18 CYS SG : rot -51:sc= 0.0972 USER MOD Set 2.3: A 31 HIS : no HE2:sc= -2.1 K(o=-4.8,f=-5.7) USER MOD Set 2.4: A 35 HIS : no HD1:sc= -1.37 K(o=-4.8,f=-7.5) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot -160:sc= -0.731 USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 143 N TYR A 13 -6.458 -3.561 3.899 1.00 0.00 N ATOM 144 CA TYR A 13 -5.272 -2.745 3.663 1.00 0.00 C ATOM 145 C TYR A 13 -4.195 -3.037 4.704 1.00 0.00 C ATOM 146 O TYR A 13 -4.483 -3.155 5.894 1.00 0.00 O ATOM 147 CB TYR A 13 -5.635 -1.260 3.691 1.00 0.00 C ATOM 148 CG TYR A 13 -6.933 -0.940 2.985 1.00 0.00 C ATOM 149 CD1 TYR A 13 -8.154 -1.086 3.634 1.00 0.00 C ATOM 150 CD2 TYR A 13 -6.940 -0.492 1.670 1.00 0.00 C ATOM 151 CE1 TYR A 13 -9.342 -0.796 2.993 1.00 0.00 C ATOM 152 CE2 TYR A 13 -8.124 -0.198 1.021 1.00 0.00 C ATOM 153 CZ TYR A 13 -9.322 -0.352 1.687 1.00 0.00 C ATOM 154 OH TYR A 13 -10.504 -0.061 1.045 1.00 0.00 O ATOM 0 HA TYR A 13 -4.878 -2.997 2.678 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.705 -0.931 4.728 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.830 -0.689 3.229 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.173 -1.432 4.657 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.004 -0.371 1.146 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -10.282 -0.916 3.511 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -8.111 0.150 -0.001 1.00 0.00 H new ATOM 0 HH TYR A 13 -10.315 0.240 0.132 1.00 0.00 H new ATOM 164 N GLU A 14 -2.953 -3.151 4.244 1.00 0.00 N ATOM 165 CA GLU A 14 -1.832 -3.429 5.135 1.00 0.00 C ATOM 166 C GLU A 14 -0.634 -2.550 4.792 1.00 0.00 C ATOM 167 O GLU A 14 -0.365 -2.275 3.622 1.00 0.00 O ATOM 168 CB GLU A 14 -1.437 -4.905 5.048 1.00 0.00 C ATOM 169 CG GLU A 14 -2.187 -5.794 6.026 1.00 0.00 C ATOM 170 CD GLU A 14 -1.640 -7.208 6.066 1.00 0.00 C ATOM 171 OE1 GLU A 14 -1.150 -7.684 5.021 1.00 0.00 O ATOM 172 OE2 GLU A 14 -1.702 -7.838 7.142 1.00 0.00 O ATOM 0 H GLU A 14 -2.698 -3.055 3.261 1.00 0.00 H new ATOM 0 HA GLU A 14 -2.146 -3.204 6.154 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -1.617 -5.262 4.034 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -0.367 -4.998 5.233 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -2.131 -5.358 7.024 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -3.241 -5.824 5.750 1.00 0.00 H new ATOM 179 N CYS A 15 0.084 -2.110 5.820 1.00 0.00 N ATOM 180 CA CYS A 15 1.253 -1.260 5.630 1.00 0.00 C ATOM 181 C CYS A 15 2.445 -2.077 5.140 1.00 0.00 C ATOM 182 O CYS A 15 2.919 -2.979 5.831 1.00 0.00 O ATOM 183 CB CYS A 15 1.611 -0.549 6.937 1.00 0.00 C ATOM 184 SG CYS A 15 2.951 0.674 6.775 1.00 0.00 S ATOM 0 H CYS A 15 -0.124 -2.329 6.794 1.00 0.00 H new ATOM 0 HA CYS A 15 1.010 -0.514 4.873 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.722 -0.049 7.322 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.902 -1.295 7.676 1.00 0.00 H new ATOM 0 HG CYS A 15 3.130 1.275 7.914 1.00 0.00 H new ATOM 189 N SER A 16 2.925 -1.754 3.944 1.00 0.00 N ATOM 190 CA SER A 16 4.059 -2.460 3.359 1.00 0.00 C ATOM 191 C SER A 16 5.378 -1.840 3.813 1.00 0.00 C ATOM 192 O SER A 16 6.318 -1.714 3.030 1.00 0.00 O ATOM 193 CB SER A 16 3.970 -2.435 1.832 1.00 0.00 C ATOM 194 OG SER A 16 2.724 -2.940 1.386 1.00 0.00 O ATOM 0 H SER A 16 2.546 -1.008 3.361 1.00 0.00 H new ATOM 0 HA SER A 16 4.027 -3.494 3.701 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.102 -1.414 1.474 1.00 0.00 H new ATOM 0 HB3 SER A 16 4.780 -3.029 1.408 1.00 0.00 H new ATOM 0 HG SER A 16 2.691 -2.912 0.407 1.00 0.00 H new ATOM 200 N GLU A 17 5.436 -1.454 5.084 1.00 0.00 N ATOM 201 CA GLU A 17 6.638 -0.847 5.642 1.00 0.00 C ATOM 202 C GLU A 17 7.036 -1.528 6.948 1.00 0.00 C ATOM 203 O GLU A 17 8.209 -1.825 7.175 1.00 0.00 O ATOM 204 CB GLU A 17 6.417 0.648 5.881 1.00 0.00 C ATOM 205 CG GLU A 17 6.240 1.449 4.602 1.00 0.00 C ATOM 206 CD GLU A 17 7.555 1.961 4.046 1.00 0.00 C ATOM 207 OE1 GLU A 17 8.207 2.781 4.725 1.00 0.00 O ATOM 208 OE2 GLU A 17 7.931 1.540 2.932 1.00 0.00 O ATOM 0 H GLU A 17 4.666 -1.551 5.745 1.00 0.00 H new ATOM 0 HA GLU A 17 7.447 -0.978 4.923 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.535 0.781 6.508 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.266 1.048 6.436 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.751 0.826 3.853 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.578 2.293 4.795 1.00 0.00 H new ATOM 215 N CYS A 18 6.050 -1.772 7.806 1.00 0.00 N ATOM 216 CA CYS A 18 6.295 -2.417 9.090 1.00 0.00 C ATOM 217 C CYS A 18 5.527 -3.731 9.194 1.00 0.00 C ATOM 218 O CYS A 18 6.089 -4.763 9.560 1.00 0.00 O ATOM 219 CB CYS A 18 5.893 -1.486 10.236 1.00 0.00 C ATOM 220 SG CYS A 18 4.175 -0.888 10.140 1.00 0.00 S ATOM 0 H CYS A 18 5.074 -1.532 7.634 1.00 0.00 H new ATOM 0 HA CYS A 18 7.361 -2.633 9.163 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.032 -2.010 11.182 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.565 -0.628 10.246 1.00 0.00 H new ATOM 0 HG CYS A 18 3.956 -0.385 8.962 1.00 0.00 H new ATOM 225 N GLY A 19 4.239 -3.685 8.869 1.00 0.00 N ATOM 226 CA GLY A 19 3.415 -4.878 8.931 1.00 0.00 C ATOM 227 C GLY A 19 2.171 -4.680 9.775 1.00 0.00 C ATOM 228 O GLY A 19 1.976 -5.366 10.778 1.00 0.00 O ATOM 0 H GLY A 19 3.751 -2.843 8.564 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.123 -5.167 7.921 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.002 -5.700 9.341 1.00 0.00 H new ATOM 232 N LYS A 20 1.328 -3.736 9.371 1.00 0.00 N ATOM 233 CA LYS A 20 0.096 -3.448 10.096 1.00 0.00 C ATOM 234 C LYS A 20 -1.119 -3.593 9.185 1.00 0.00 C ATOM 235 O LYS A 20 -0.982 -3.737 7.971 1.00 0.00 O ATOM 236 CB LYS A 20 0.143 -2.034 10.680 1.00 0.00 C ATOM 237 CG LYS A 20 0.732 -1.973 12.079 1.00 0.00 C ATOM 238 CD LYS A 20 0.684 -0.563 12.643 1.00 0.00 C ATOM 239 CE LYS A 20 0.794 -0.566 14.160 1.00 0.00 C ATOM 240 NZ LYS A 20 2.210 -0.653 14.613 1.00 0.00 N ATOM 0 H LYS A 20 1.476 -3.157 8.545 1.00 0.00 H new ATOM 0 HA LYS A 20 0.006 -4.168 10.909 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.731 -1.396 10.019 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.867 -1.625 10.702 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.183 -2.647 12.736 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.764 -2.322 12.056 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.496 0.027 12.219 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.248 -0.082 12.346 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.340 0.341 14.559 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.231 -1.408 14.563 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.243 -0.652 15.652 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.636 -1.531 14.254 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.742 0.164 14.250 1.00 0.00 H new ATOM 254 N ALA A 21 -2.307 -3.553 9.780 1.00 0.00 N ATOM 255 CA ALA A 21 -3.545 -3.676 9.021 1.00 0.00 C ATOM 256 C ALA A 21 -4.609 -2.718 9.547 1.00 0.00 C ATOM 257 O ALA A 21 -4.804 -2.594 10.756 1.00 0.00 O ATOM 258 CB ALA A 21 -4.053 -5.109 9.069 1.00 0.00 C ATOM 0 H ALA A 21 -2.438 -3.436 10.785 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.335 -3.411 7.985 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.978 -5.186 8.498 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.305 -5.775 8.639 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.241 -5.394 10.104 1.00 0.00 H new ATOM 264 N PHE A 22 -5.294 -2.041 8.631 1.00 0.00 N ATOM 265 CA PHE A 22 -6.337 -1.093 9.003 1.00 0.00 C ATOM 266 C PHE A 22 -7.614 -1.349 8.208 1.00 0.00 C ATOM 267 O PHE A 22 -7.563 -1.720 7.035 1.00 0.00 O ATOM 268 CB PHE A 22 -5.858 0.342 8.771 1.00 0.00 C ATOM 269 CG PHE A 22 -4.587 0.674 9.499 1.00 0.00 C ATOM 270 CD1 PHE A 22 -3.354 0.390 8.934 1.00 0.00 C ATOM 271 CD2 PHE A 22 -4.625 1.271 10.749 1.00 0.00 C ATOM 272 CE1 PHE A 22 -2.183 0.695 9.602 1.00 0.00 C ATOM 273 CE2 PHE A 22 -3.457 1.578 11.422 1.00 0.00 C ATOM 274 CZ PHE A 22 -2.235 1.290 10.848 1.00 0.00 C ATOM 0 H PHE A 22 -5.145 -2.132 7.626 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.556 -1.229 10.062 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.707 0.498 7.703 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -6.640 1.033 9.087 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.307 -0.075 7.960 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -5.578 1.499 11.203 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.228 0.468 9.151 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -3.501 2.043 12.396 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.321 1.529 11.372 1.00 0.00 H new ATOM 284 N ILE A 23 -8.757 -1.149 8.856 1.00 0.00 N ATOM 285 CA ILE A 23 -10.047 -1.358 8.210 1.00 0.00 C ATOM 286 C ILE A 23 -10.277 -0.338 7.100 1.00 0.00 C ATOM 287 O ILE A 23 -10.765 -0.679 6.022 1.00 0.00 O ATOM 288 CB ILE A 23 -11.204 -1.269 9.222 1.00 0.00 C ATOM 289 CG1 ILE A 23 -12.545 -1.484 8.516 1.00 0.00 C ATOM 290 CG2 ILE A 23 -11.183 0.075 9.933 1.00 0.00 C ATOM 291 CD1 ILE A 23 -13.627 -2.020 9.427 1.00 0.00 C ATOM 0 H ILE A 23 -8.816 -0.843 9.827 1.00 0.00 H new ATOM 0 HA ILE A 23 -10.027 -2.360 7.781 1.00 0.00 H new ATOM 0 HB ILE A 23 -11.077 -2.054 9.967 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -12.877 -0.538 8.088 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -12.403 -2.177 7.687 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -12.007 0.123 10.645 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -10.238 0.191 10.463 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -11.289 0.876 9.201 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -14.549 -2.148 8.860 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -13.316 -2.981 9.835 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -13.797 -1.317 10.243 1.00 0.00 H new ATOM 303 N GLN A 24 -9.921 0.913 7.370 1.00 0.00 N ATOM 304 CA GLN A 24 -10.088 1.983 6.393 1.00 0.00 C ATOM 305 C GLN A 24 -8.763 2.310 5.712 1.00 0.00 C ATOM 306 O GLN A 24 -7.712 2.328 6.352 1.00 0.00 O ATOM 307 CB GLN A 24 -10.651 3.235 7.068 1.00 0.00 C ATOM 308 CG GLN A 24 -12.161 3.204 7.245 1.00 0.00 C ATOM 309 CD GLN A 24 -12.738 4.567 7.570 1.00 0.00 C ATOM 310 OE1 GLN A 24 -12.729 5.473 6.736 1.00 0.00 O ATOM 311 NE2 GLN A 24 -13.246 4.721 8.787 1.00 0.00 N ATOM 0 H GLN A 24 -9.515 1.211 8.257 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.791 1.641 5.633 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.181 3.354 8.044 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.381 4.109 6.476 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -12.622 2.827 6.332 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -12.415 2.506 8.043 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -13.233 3.944 9.447 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -13.649 5.617 9.062 1.00 0.00 H new ATOM 320 N LYS A 25 -8.821 2.568 4.410 1.00 0.00 N ATOM 321 CA LYS A 25 -7.627 2.895 3.641 1.00 0.00 C ATOM 322 C LYS A 25 -7.002 4.197 4.133 1.00 0.00 C ATOM 323 O LYS A 25 -5.845 4.222 4.551 1.00 0.00 O ATOM 324 CB LYS A 25 -7.969 3.012 2.154 1.00 0.00 C ATOM 325 CG LYS A 25 -6.857 3.625 1.320 1.00 0.00 C ATOM 326 CD LYS A 25 -5.794 2.599 0.967 1.00 0.00 C ATOM 327 CE LYS A 25 -4.682 2.569 2.005 1.00 0.00 C ATOM 328 NZ LYS A 25 -3.853 3.805 1.966 1.00 0.00 N ATOM 0 H LYS A 25 -9.683 2.557 3.865 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.905 2.090 3.780 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.200 2.021 1.764 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.870 3.616 2.043 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -7.276 4.045 0.406 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -6.401 4.449 1.869 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -6.250 1.612 0.892 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -5.374 2.831 -0.012 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -5.116 2.454 2.998 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -4.047 1.700 1.832 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -2.852 3.556 2.097 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -3.975 4.276 1.047 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -4.152 4.448 2.727 1.00 0.00 H new ATOM 342 N SER A 26 -7.777 5.276 4.082 1.00 0.00 N ATOM 343 CA SER A 26 -7.299 6.582 4.521 1.00 0.00 C ATOM 344 C SER A 26 -6.641 6.486 5.894 1.00 0.00 C ATOM 345 O SER A 26 -5.642 7.153 6.166 1.00 0.00 O ATOM 346 CB SER A 26 -8.454 7.583 4.565 1.00 0.00 C ATOM 347 OG SER A 26 -9.413 7.212 5.540 1.00 0.00 O ATOM 0 H SER A 26 -8.738 5.271 3.741 1.00 0.00 H new ATOM 0 HA SER A 26 -6.555 6.929 3.804 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.069 8.578 4.789 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.929 7.638 3.586 1.00 0.00 H new ATOM 0 HG SER A 26 -10.140 7.869 5.550 1.00 0.00 H new ATOM 353 N THR A 27 -7.209 5.650 6.759 1.00 0.00 N ATOM 354 CA THR A 27 -6.680 5.467 8.104 1.00 0.00 C ATOM 355 C THR A 27 -5.229 5.001 8.066 1.00 0.00 C ATOM 356 O THR A 27 -4.399 5.456 8.854 1.00 0.00 O ATOM 357 CB THR A 27 -7.514 4.446 8.901 1.00 0.00 C ATOM 358 OG1 THR A 27 -8.857 4.920 9.049 1.00 0.00 O ATOM 359 CG2 THR A 27 -6.904 4.202 10.273 1.00 0.00 C ATOM 0 H THR A 27 -8.035 5.089 6.551 1.00 0.00 H new ATOM 0 HA THR A 27 -6.734 6.436 8.599 1.00 0.00 H new ATOM 0 HB THR A 27 -7.519 3.505 8.350 1.00 0.00 H new ATOM 0 HG1 THR A 27 -9.288 4.455 9.796 1.00 0.00 H new ATOM 0 HG21 THR A 27 -7.510 3.478 10.817 1.00 0.00 H new ATOM 0 HG22 THR A 27 -5.892 3.814 10.157 1.00 0.00 H new ATOM 0 HG23 THR A 27 -6.872 5.139 10.829 1.00 0.00 H new ATOM 367 N LEU A 28 -4.929 4.092 7.145 1.00 0.00 N ATOM 368 CA LEU A 28 -3.576 3.565 7.003 1.00 0.00 C ATOM 369 C LEU A 28 -2.604 4.663 6.584 1.00 0.00 C ATOM 370 O LEU A 28 -1.514 4.788 7.142 1.00 0.00 O ATOM 371 CB LEU A 28 -3.555 2.430 5.978 1.00 0.00 C ATOM 372 CG LEU A 28 -2.234 2.220 5.236 1.00 0.00 C ATOM 373 CD1 LEU A 28 -1.205 1.575 6.150 1.00 0.00 C ATOM 374 CD2 LEU A 28 -2.450 1.372 3.991 1.00 0.00 C ATOM 0 H LEU A 28 -5.604 3.705 6.486 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.260 3.177 7.972 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.814 1.502 6.488 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.336 2.618 5.242 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.855 3.194 4.926 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.272 1.433 5.605 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.028 2.220 7.011 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.576 0.608 6.491 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.499 1.233 3.476 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.853 0.401 4.278 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.153 1.874 3.326 1.00 0.00 H new ATOM 386 N SER A 29 -3.008 5.458 5.598 1.00 0.00 N ATOM 387 CA SER A 29 -2.173 6.546 5.103 1.00 0.00 C ATOM 388 C SER A 29 -1.676 7.417 6.253 1.00 0.00 C ATOM 389 O SER A 29 -0.509 7.807 6.291 1.00 0.00 O ATOM 390 CB SER A 29 -2.952 7.400 4.101 1.00 0.00 C ATOM 391 OG SER A 29 -2.921 6.825 2.807 1.00 0.00 O ATOM 0 H SER A 29 -3.908 5.369 5.127 1.00 0.00 H new ATOM 0 HA SER A 29 -1.309 6.109 4.602 1.00 0.00 H new ATOM 0 HB2 SER A 29 -3.985 7.502 4.432 1.00 0.00 H new ATOM 0 HB3 SER A 29 -2.528 8.403 4.067 1.00 0.00 H new ATOM 0 HG SER A 29 -3.427 7.389 2.186 1.00 0.00 H new ATOM 397 N MET A 30 -2.570 7.717 7.189 1.00 0.00 N ATOM 398 CA MET A 30 -2.223 8.540 8.341 1.00 0.00 C ATOM 399 C MET A 30 -1.102 7.896 9.152 1.00 0.00 C ATOM 400 O MET A 30 -0.404 8.571 9.910 1.00 0.00 O ATOM 401 CB MET A 30 -3.450 8.757 9.229 1.00 0.00 C ATOM 402 CG MET A 30 -4.689 9.184 8.458 1.00 0.00 C ATOM 403 SD MET A 30 -5.964 9.881 9.525 1.00 0.00 S ATOM 404 CE MET A 30 -6.152 11.511 8.808 1.00 0.00 C ATOM 0 H MET A 30 -3.540 7.402 7.172 1.00 0.00 H new ATOM 0 HA MET A 30 -1.874 9.505 7.974 1.00 0.00 H new ATOM 0 HB2 MET A 30 -3.667 7.834 9.767 1.00 0.00 H new ATOM 0 HB3 MET A 30 -3.218 9.515 9.977 1.00 0.00 H new ATOM 0 HG2 MET A 30 -4.408 9.920 7.705 1.00 0.00 H new ATOM 0 HG3 MET A 30 -5.096 8.324 7.926 1.00 0.00 H new ATOM 0 HE1 MET A 30 -6.909 12.067 9.361 1.00 0.00 H new ATOM 0 HE2 MET A 30 -5.202 12.043 8.860 1.00 0.00 H new ATOM 0 HE3 MET A 30 -6.459 11.417 7.766 1.00 0.00 H new ATOM 414 N HIS A 31 -0.935 6.588 8.987 1.00 0.00 N ATOM 415 CA HIS A 31 0.101 5.853 9.704 1.00 0.00 C ATOM 416 C HIS A 31 1.388 5.794 8.887 1.00 0.00 C ATOM 417 O HIS A 31 2.447 6.216 9.350 1.00 0.00 O ATOM 418 CB HIS A 31 -0.378 4.438 10.026 1.00 0.00 C ATOM 419 CG HIS A 31 0.733 3.438 10.128 1.00 0.00 C ATOM 420 ND1 HIS A 31 1.296 3.058 11.328 1.00 0.00 N ATOM 421 CD2 HIS A 31 1.384 2.738 9.170 1.00 0.00 C ATOM 422 CE1 HIS A 31 2.246 2.168 11.103 1.00 0.00 C ATOM 423 NE2 HIS A 31 2.320 1.956 9.802 1.00 0.00 N ATOM 0 H HIS A 31 -1.504 6.015 8.363 1.00 0.00 H new ATOM 0 HA HIS A 31 0.307 6.379 10.636 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.928 4.455 10.967 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.077 4.115 9.254 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.022 3.409 12.246 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.202 2.785 8.107 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.858 1.694 11.856 1.00 0.00 H new ATOM 431 N GLN A 32 1.288 5.267 7.671 1.00 0.00 N ATOM 432 CA GLN A 32 2.445 5.151 6.791 1.00 0.00 C ATOM 433 C GLN A 32 3.356 6.366 6.928 1.00 0.00 C ATOM 434 O GLN A 32 4.564 6.277 6.706 1.00 0.00 O ATOM 435 CB GLN A 32 1.994 4.998 5.338 1.00 0.00 C ATOM 436 CG GLN A 32 1.796 3.552 4.911 1.00 0.00 C ATOM 437 CD GLN A 32 1.784 3.385 3.405 1.00 0.00 C ATOM 438 OE1 GLN A 32 2.796 3.029 2.800 1.00 0.00 O ATOM 439 NE2 GLN A 32 0.636 3.641 2.789 1.00 0.00 N ATOM 0 H GLN A 32 0.418 4.914 7.273 1.00 0.00 H new ATOM 0 HA GLN A 32 3.006 4.264 7.085 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.059 5.541 5.197 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.734 5.463 4.686 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.592 2.940 5.334 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.857 3.181 5.321 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.178 3.933 3.329 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.568 3.545 1.776 1.00 0.00 H new ATOM 448 N ARG A 33 2.770 7.501 7.294 1.00 0.00 N ATOM 449 CA ARG A 33 3.529 8.735 7.459 1.00 0.00 C ATOM 450 C ARG A 33 4.746 8.510 8.351 1.00 0.00 C ATOM 451 O ARG A 33 5.856 8.930 8.022 1.00 0.00 O ATOM 452 CB ARG A 33 2.642 9.829 8.055 1.00 0.00 C ATOM 453 CG ARG A 33 2.232 9.564 9.495 1.00 0.00 C ATOM 454 CD ARG A 33 1.226 10.593 9.986 1.00 0.00 C ATOM 455 NE ARG A 33 0.201 10.877 8.986 1.00 0.00 N ATOM 456 CZ ARG A 33 -0.541 11.979 8.985 1.00 0.00 C ATOM 457 NH1 ARG A 33 -0.371 12.896 9.928 1.00 0.00 N ATOM 458 NH2 ARG A 33 -1.454 12.166 8.041 1.00 0.00 N ATOM 0 H ARG A 33 1.772 7.592 7.482 1.00 0.00 H new ATOM 0 HA ARG A 33 3.875 9.053 6.475 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.171 10.781 8.006 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.745 9.931 7.444 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.801 8.566 9.574 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.114 9.582 10.135 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.752 10.230 10.898 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.747 11.515 10.243 1.00 0.00 H new ATOM 0 HE ARG A 33 0.046 10.191 8.247 1.00 0.00 H new ATOM 0 HH11 ARG A 33 0.330 12.756 10.655 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -0.941 13.742 9.926 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -1.587 11.463 7.314 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -2.023 13.013 8.042 1.00 0.00 H new ATOM 472 N ILE A 34 4.530 7.845 9.481 1.00 0.00 N ATOM 473 CA ILE A 34 5.609 7.563 10.420 1.00 0.00 C ATOM 474 C ILE A 34 6.835 7.013 9.699 1.00 0.00 C ATOM 475 O ILE A 34 7.957 7.113 10.196 1.00 0.00 O ATOM 476 CB ILE A 34 5.167 6.558 11.500 1.00 0.00 C ATOM 477 CG1 ILE A 34 4.930 5.180 10.879 1.00 0.00 C ATOM 478 CG2 ILE A 34 3.911 7.052 12.202 1.00 0.00 C ATOM 479 CD1 ILE A 34 5.209 4.034 11.826 1.00 0.00 C ATOM 0 H ILE A 34 3.617 7.491 9.769 1.00 0.00 H new ATOM 0 HA ILE A 34 5.866 8.508 10.899 1.00 0.00 H new ATOM 0 HB ILE A 34 5.962 6.470 12.240 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.896 5.116 10.539 1.00 0.00 H new ATOM 0 HG13 ILE A 34 5.562 5.074 9.997 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.612 6.331 12.962 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.112 8.014 12.674 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.108 7.166 11.474 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.020 3.088 11.318 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.250 4.072 12.146 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.558 4.115 12.697 1.00 0.00 H new ATOM 491 N HIS A 35 6.613 6.432 8.524 1.00 0.00 N ATOM 492 CA HIS A 35 7.700 5.867 7.733 1.00 0.00 C ATOM 493 C HIS A 35 8.296 6.918 6.800 1.00 0.00 C ATOM 494 O HIS A 35 9.490 6.892 6.503 1.00 0.00 O ATOM 495 CB HIS A 35 7.201 4.672 6.921 1.00 0.00 C ATOM 496 CG HIS A 35 6.807 3.498 7.764 1.00 0.00 C ATOM 497 ND1 HIS A 35 7.714 2.755 8.490 1.00 0.00 N ATOM 498 CD2 HIS A 35 5.595 2.941 7.996 1.00 0.00 C ATOM 499 CE1 HIS A 35 7.077 1.791 9.130 1.00 0.00 C ATOM 500 NE2 HIS A 35 5.790 1.882 8.847 1.00 0.00 N ATOM 0 H HIS A 35 5.690 6.340 8.099 1.00 0.00 H new ATOM 0 HA HIS A 35 8.478 5.531 8.418 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.345 4.982 6.322 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.982 4.364 6.226 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.651 3.269 7.587 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.531 1.054 9.775 1.00 0.00 H new ATOM 0 HE2 HIS A 35 5.060 1.265 9.203 1.00 0.00 H new