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 15 CYS SG : rot 174:sc= -0.193 USER MOD Set 1.2: A 18 CYS SG : rot -93:sc= 0.0368 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -1.55 K(o=-5.2,f=-5.8) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -3.53 K(o=-5.2,f=-7.2!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot -55:sc= 0.616 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 GLN : amide:sc= -0.0085 K(o=-0.0085,f=-1.1) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.45 USER MOD Single : A 29 SER OG : rot 180:sc= 0 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 -6.295 -3.304 3.905 1.00 0.00 N ATOM 144 CA TYR A 13 -5.289 -2.269 3.696 1.00 0.00 C ATOM 145 C TYR A 13 -4.184 -2.365 4.743 1.00 0.00 C ATOM 146 O TYR A 13 -4.198 -1.648 5.743 1.00 0.00 O ATOM 147 CB TYR A 13 -5.935 -0.883 3.746 1.00 0.00 C ATOM 148 CG TYR A 13 -7.089 -0.718 2.782 1.00 0.00 C ATOM 149 CD1 TYR A 13 -6.863 -0.471 1.433 1.00 0.00 C ATOM 150 CD2 TYR A 13 -8.404 -0.808 3.220 1.00 0.00 C ATOM 151 CE1 TYR A 13 -7.914 -0.319 0.549 1.00 0.00 C ATOM 152 CE2 TYR A 13 -9.461 -0.658 2.343 1.00 0.00 C ATOM 153 CZ TYR A 13 -9.211 -0.414 1.009 1.00 0.00 C ATOM 154 OH TYR A 13 -10.261 -0.263 0.133 1.00 0.00 O ATOM 0 HA TYR A 13 -4.847 -2.421 2.712 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.289 -0.692 4.759 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.178 -0.130 3.526 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -5.849 -0.397 1.070 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -8.604 -0.999 4.264 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -7.721 -0.127 -0.496 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -10.478 -0.731 2.700 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.108 -0.360 0.617 1.00 0.00 H new ATOM 164 N GLU A 14 -3.227 -3.256 4.503 1.00 0.00 N ATOM 165 CA GLU A 14 -2.113 -3.446 5.425 1.00 0.00 C ATOM 166 C GLU A 14 -0.895 -2.641 4.980 1.00 0.00 C ATOM 167 O GLU A 14 -0.691 -2.410 3.788 1.00 0.00 O ATOM 168 CB GLU A 14 -1.750 -4.929 5.523 1.00 0.00 C ATOM 169 CG GLU A 14 -2.590 -5.696 6.531 1.00 0.00 C ATOM 170 CD GLU A 14 -2.534 -7.196 6.316 1.00 0.00 C ATOM 171 OE1 GLU A 14 -2.820 -7.644 5.186 1.00 0.00 O ATOM 172 OE2 GLU A 14 -2.204 -7.921 7.277 1.00 0.00 O ATOM 0 H GLU A 14 -3.201 -3.857 3.679 1.00 0.00 H new ATOM 0 HA GLU A 14 -2.423 -3.090 6.407 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -1.866 -5.388 4.541 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -0.698 -5.020 5.795 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -2.244 -5.464 7.538 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -3.625 -5.362 6.465 1.00 0.00 H new ATOM 179 N CYS A 15 -0.088 -2.217 5.947 1.00 0.00 N ATOM 180 CA CYS A 15 1.110 -1.438 5.657 1.00 0.00 C ATOM 181 C CYS A 15 2.224 -2.332 5.120 1.00 0.00 C ATOM 182 O CYS A 15 2.685 -3.246 5.804 1.00 0.00 O ATOM 183 CB CYS A 15 1.587 -0.711 6.916 1.00 0.00 C ATOM 184 SG CYS A 15 2.780 0.628 6.593 1.00 0.00 S ATOM 0 H CYS A 15 -0.242 -2.400 6.939 1.00 0.00 H new ATOM 0 HA CYS A 15 0.859 -0.702 4.893 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.722 -0.296 7.433 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.044 -1.436 7.590 1.00 0.00 H new ATOM 0 HG CYS A 15 3.025 1.267 7.698 1.00 0.00 H new ATOM 189 N SER A 16 2.651 -2.062 3.891 1.00 0.00 N ATOM 190 CA SER A 16 3.708 -2.843 3.260 1.00 0.00 C ATOM 191 C SER A 16 5.083 -2.287 3.618 1.00 0.00 C ATOM 192 O SER A 16 6.015 -2.346 2.817 1.00 0.00 O ATOM 193 CB SER A 16 3.528 -2.851 1.741 1.00 0.00 C ATOM 194 OG SER A 16 4.447 -3.736 1.123 1.00 0.00 O ATOM 0 H SER A 16 2.281 -1.308 3.312 1.00 0.00 H new ATOM 0 HA SER A 16 3.641 -3.865 3.632 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.509 -3.149 1.494 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.669 -1.844 1.350 1.00 0.00 H new ATOM 0 HG SER A 16 5.360 -3.497 1.387 1.00 0.00 H new ATOM 200 N GLU A 17 5.199 -1.746 4.827 1.00 0.00 N ATOM 201 CA GLU A 17 6.459 -1.177 5.291 1.00 0.00 C ATOM 202 C GLU A 17 6.914 -1.847 6.584 1.00 0.00 C ATOM 203 O GLU A 17 8.051 -2.308 6.692 1.00 0.00 O ATOM 204 CB GLU A 17 6.315 0.330 5.507 1.00 0.00 C ATOM 205 CG GLU A 17 6.032 1.104 4.231 1.00 0.00 C ATOM 206 CD GLU A 17 6.444 2.560 4.328 1.00 0.00 C ATOM 207 OE1 GLU A 17 7.648 2.848 4.164 1.00 0.00 O ATOM 208 OE2 GLU A 17 5.563 3.412 4.567 1.00 0.00 O ATOM 0 H GLU A 17 4.436 -1.690 5.502 1.00 0.00 H new ATOM 0 HA GLU A 17 7.213 -1.355 4.525 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.509 0.511 6.218 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.230 0.713 5.959 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.561 0.635 3.401 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.968 1.046 4.004 1.00 0.00 H new ATOM 215 N CYS A 18 6.019 -1.895 7.565 1.00 0.00 N ATOM 216 CA CYS A 18 6.327 -2.507 8.853 1.00 0.00 C ATOM 217 C CYS A 18 5.564 -3.816 9.029 1.00 0.00 C ATOM 218 O CYS A 18 6.149 -4.849 9.352 1.00 0.00 O ATOM 219 CB CYS A 18 5.983 -1.545 9.992 1.00 0.00 C ATOM 220 SG CYS A 18 4.304 -0.846 9.894 1.00 0.00 S ATOM 0 H CYS A 18 5.074 -1.517 7.493 1.00 0.00 H new ATOM 0 HA CYS A 18 7.395 -2.724 8.879 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.092 -2.069 10.941 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.705 -0.729 9.994 1.00 0.00 H new ATOM 0 HG CYS A 18 4.345 0.295 9.272 1.00 0.00 H new ATOM 225 N GLY A 19 4.253 -3.765 8.814 1.00 0.00 N ATOM 226 CA GLY A 19 3.431 -4.953 8.954 1.00 0.00 C ATOM 227 C GLY A 19 2.190 -4.704 9.788 1.00 0.00 C ATOM 228 O GLY A 19 1.826 -5.522 10.634 1.00 0.00 O ATOM 0 H GLY A 19 3.745 -2.922 8.545 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.136 -5.306 7.966 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.020 -5.747 9.413 1.00 0.00 H new ATOM 232 N LYS A 20 1.538 -3.571 9.552 1.00 0.00 N ATOM 233 CA LYS A 20 0.330 -3.215 10.287 1.00 0.00 C ATOM 234 C LYS A 20 -0.913 -3.427 9.428 1.00 0.00 C ATOM 235 O LYS A 20 -0.814 -3.639 8.220 1.00 0.00 O ATOM 236 CB LYS A 20 0.401 -1.758 10.750 1.00 0.00 C ATOM 237 CG LYS A 20 -0.357 -1.492 12.040 1.00 0.00 C ATOM 238 CD LYS A 20 0.186 -0.272 12.764 1.00 0.00 C ATOM 239 CE LYS A 20 -0.470 -0.093 14.125 1.00 0.00 C ATOM 240 NZ LYS A 20 0.327 0.800 15.011 1.00 0.00 N ATOM 0 H LYS A 20 1.826 -2.883 8.857 1.00 0.00 H new ATOM 0 HA LYS A 20 0.261 -3.864 11.160 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.446 -1.480 10.888 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.002 -1.116 9.965 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.414 -1.344 11.818 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.287 -2.364 12.691 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.264 -0.372 12.889 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.016 0.618 12.157 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.469 0.322 13.995 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.589 -1.066 14.602 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.153 0.897 15.929 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.272 0.391 15.156 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.419 1.736 14.568 1.00 0.00 H new ATOM 254 N ALA A 21 -2.080 -3.366 10.060 1.00 0.00 N ATOM 255 CA ALA A 21 -3.342 -3.547 9.352 1.00 0.00 C ATOM 256 C ALA A 21 -4.313 -2.413 9.662 1.00 0.00 C ATOM 257 O ALA A 21 -4.255 -1.807 10.732 1.00 0.00 O ATOM 258 CB ALA A 21 -3.961 -4.889 9.714 1.00 0.00 C ATOM 0 H ALA A 21 -2.178 -3.193 11.060 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.136 -3.531 8.282 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.903 -5.012 9.179 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.278 -5.692 9.436 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.146 -4.926 10.787 1.00 0.00 H new ATOM 264 N PHE A 22 -5.206 -2.131 8.719 1.00 0.00 N ATOM 265 CA PHE A 22 -6.189 -1.068 8.891 1.00 0.00 C ATOM 266 C PHE A 22 -7.495 -1.415 8.181 1.00 0.00 C ATOM 267 O PHE A 22 -7.494 -2.101 7.159 1.00 0.00 O ATOM 268 CB PHE A 22 -5.640 0.255 8.354 1.00 0.00 C ATOM 269 CG PHE A 22 -4.270 0.589 8.871 1.00 0.00 C ATOM 270 CD1 PHE A 22 -3.147 -0.032 8.348 1.00 0.00 C ATOM 271 CD2 PHE A 22 -4.105 1.525 9.880 1.00 0.00 C ATOM 272 CE1 PHE A 22 -1.886 0.273 8.822 1.00 0.00 C ATOM 273 CE2 PHE A 22 -2.845 1.834 10.358 1.00 0.00 C ATOM 274 CZ PHE A 22 -1.734 1.208 9.827 1.00 0.00 C ATOM 0 H PHE A 22 -5.269 -2.624 7.828 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.392 -0.964 9.957 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.608 0.211 7.265 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -6.326 1.059 8.620 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.259 -0.763 7.561 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.970 2.018 10.297 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.019 -0.220 8.407 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.730 2.564 11.146 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.748 1.449 10.197 1.00 0.00 H new ATOM 284 N ILE A 23 -8.605 -0.936 8.731 1.00 0.00 N ATOM 285 CA ILE A 23 -9.917 -1.195 8.151 1.00 0.00 C ATOM 286 C ILE A 23 -10.167 -0.306 6.938 1.00 0.00 C ATOM 287 O ILE A 23 -10.613 -0.778 5.892 1.00 0.00 O ATOM 288 CB ILE A 23 -11.042 -0.969 9.179 1.00 0.00 C ATOM 289 CG1 ILE A 23 -12.376 -1.479 8.629 1.00 0.00 C ATOM 290 CG2 ILE A 23 -11.141 0.506 9.540 1.00 0.00 C ATOM 291 CD1 ILE A 23 -13.141 -0.439 7.841 1.00 0.00 C ATOM 0 H ILE A 23 -8.622 -0.367 9.577 1.00 0.00 H new ATOM 0 HA ILE A 23 -9.924 -2.240 7.841 1.00 0.00 H new ATOM 0 HB ILE A 23 -10.805 -1.530 10.083 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -12.190 -2.343 7.991 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -12.994 -1.822 9.458 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -11.940 0.650 10.267 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -10.196 0.840 9.969 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -11.358 1.086 8.643 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -14.076 -0.870 7.482 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -13.358 0.416 8.481 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -12.541 -0.113 6.991 1.00 0.00 H new ATOM 303 N GLN A 24 -9.875 0.982 7.085 1.00 0.00 N ATOM 304 CA GLN A 24 -10.067 1.937 5.999 1.00 0.00 C ATOM 305 C GLN A 24 -8.738 2.280 5.335 1.00 0.00 C ATOM 306 O GLN A 24 -7.687 2.262 5.976 1.00 0.00 O ATOM 307 CB GLN A 24 -10.732 3.211 6.524 1.00 0.00 C ATOM 308 CG GLN A 24 -12.246 3.114 6.614 1.00 0.00 C ATOM 309 CD GLN A 24 -12.895 4.436 6.974 1.00 0.00 C ATOM 310 OE1 GLN A 24 -12.285 5.497 6.841 1.00 0.00 O ATOM 311 NE2 GLN A 24 -14.140 4.379 7.434 1.00 0.00 N ATOM 0 H GLN A 24 -9.505 1.388 7.944 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.716 1.477 5.254 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.332 3.439 7.512 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.468 4.044 5.872 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -12.641 2.768 5.659 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -12.515 2.366 7.360 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -14.608 3.478 7.528 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -14.628 5.237 7.693 1.00 0.00 H new ATOM 320 N LYS A 25 -8.791 2.591 4.044 1.00 0.00 N ATOM 321 CA LYS A 25 -7.592 2.939 3.291 1.00 0.00 C ATOM 322 C LYS A 25 -6.934 4.191 3.863 1.00 0.00 C ATOM 323 O LYS A 25 -5.722 4.223 4.078 1.00 0.00 O ATOM 324 CB LYS A 25 -7.937 3.161 1.816 1.00 0.00 C ATOM 325 CG LYS A 25 -6.753 3.601 0.974 1.00 0.00 C ATOM 326 CD LYS A 25 -5.848 2.430 0.628 1.00 0.00 C ATOM 327 CE LYS A 25 -4.923 2.764 -0.532 1.00 0.00 C ATOM 328 NZ LYS A 25 -3.782 3.619 -0.102 1.00 0.00 N ATOM 0 H LYS A 25 -9.652 2.609 3.497 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.889 2.110 3.373 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.342 2.237 1.403 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.722 3.913 1.745 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -7.111 4.068 0.057 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -6.182 4.356 1.514 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -5.255 2.157 1.501 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -6.456 1.562 0.372 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -4.541 1.842 -0.969 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -5.488 3.276 -1.311 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -3.175 3.825 -0.921 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -4.145 4.510 0.292 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -3.228 3.120 0.623 1.00 0.00 H new ATOM 342 N SER A 26 -7.740 5.218 4.110 1.00 0.00 N ATOM 343 CA SER A 26 -7.235 6.472 4.656 1.00 0.00 C ATOM 344 C SER A 26 -6.561 6.245 6.005 1.00 0.00 C ATOM 345 O SER A 26 -5.459 6.737 6.254 1.00 0.00 O ATOM 346 CB SER A 26 -8.374 7.483 4.806 1.00 0.00 C ATOM 347 OG SER A 26 -8.659 8.117 3.571 1.00 0.00 O ATOM 0 H SER A 26 -8.746 5.206 3.941 1.00 0.00 H new ATOM 0 HA SER A 26 -6.495 6.870 3.962 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.267 6.978 5.174 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.103 8.233 5.549 1.00 0.00 H new ATOM 0 HG SER A 26 -9.391 8.757 3.693 1.00 0.00 H new ATOM 353 N THR A 27 -7.230 5.496 6.876 1.00 0.00 N ATOM 354 CA THR A 27 -6.698 5.203 8.201 1.00 0.00 C ATOM 355 C THR A 27 -5.238 4.771 8.124 1.00 0.00 C ATOM 356 O THR A 27 -4.426 5.136 8.975 1.00 0.00 O ATOM 357 CB THR A 27 -7.512 4.099 8.902 1.00 0.00 C ATOM 358 OG1 THR A 27 -8.882 4.500 9.020 1.00 0.00 O ATOM 359 CG2 THR A 27 -6.945 3.803 10.282 1.00 0.00 C ATOM 0 H THR A 27 -8.142 5.081 6.687 1.00 0.00 H new ATOM 0 HA THR A 27 -6.772 6.123 8.782 1.00 0.00 H new ATOM 0 HB THR A 27 -7.450 3.193 8.298 1.00 0.00 H new ATOM 0 HG1 THR A 27 -9.393 3.792 9.465 1.00 0.00 H new ATOM 0 HG21 THR A 27 -7.536 3.020 10.758 1.00 0.00 H new ATOM 0 HG22 THR A 27 -5.911 3.470 10.187 1.00 0.00 H new ATOM 0 HG23 THR A 27 -6.981 4.706 10.891 1.00 0.00 H new ATOM 367 N LEU A 28 -4.910 3.993 7.099 1.00 0.00 N ATOM 368 CA LEU A 28 -3.546 3.511 6.910 1.00 0.00 C ATOM 369 C LEU A 28 -2.611 4.657 6.534 1.00 0.00 C ATOM 370 O LEU A 28 -1.513 4.778 7.076 1.00 0.00 O ATOM 371 CB LEU A 28 -3.510 2.432 5.826 1.00 0.00 C ATOM 372 CG LEU A 28 -2.188 2.280 5.073 1.00 0.00 C ATOM 373 CD1 LEU A 28 -1.114 1.714 5.989 1.00 0.00 C ATOM 374 CD2 LEU A 28 -2.370 1.394 3.850 1.00 0.00 C ATOM 0 H LEU A 28 -5.570 3.682 6.386 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.205 3.082 7.852 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.755 1.475 6.286 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.295 2.647 5.101 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.867 3.266 4.738 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.180 1.613 5.436 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.964 2.387 6.833 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.427 0.736 6.355 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.419 1.297 3.326 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.714 0.408 4.163 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.107 1.841 3.183 1.00 0.00 H new ATOM 386 N SER A 29 -3.056 5.496 5.604 1.00 0.00 N ATOM 387 CA SER A 29 -2.259 6.631 5.154 1.00 0.00 C ATOM 388 C SER A 29 -1.778 7.461 6.340 1.00 0.00 C ATOM 389 O SER A 29 -0.626 7.893 6.383 1.00 0.00 O ATOM 390 CB SER A 29 -3.073 7.507 4.200 1.00 0.00 C ATOM 391 OG SER A 29 -2.379 8.702 3.887 1.00 0.00 O ATOM 0 H SER A 29 -3.964 5.411 5.148 1.00 0.00 H new ATOM 0 HA SER A 29 -1.387 6.245 4.626 1.00 0.00 H new ATOM 0 HB2 SER A 29 -3.283 6.955 3.284 1.00 0.00 H new ATOM 0 HB3 SER A 29 -4.034 7.749 4.654 1.00 0.00 H new ATOM 0 HG SER A 29 -2.920 9.244 3.275 1.00 0.00 H new ATOM 397 N MET A 30 -2.669 7.680 7.301 1.00 0.00 N ATOM 398 CA MET A 30 -2.337 8.457 8.489 1.00 0.00 C ATOM 399 C MET A 30 -1.159 7.836 9.233 1.00 0.00 C ATOM 400 O MET A 30 -0.390 8.536 9.894 1.00 0.00 O ATOM 401 CB MET A 30 -3.549 8.553 9.418 1.00 0.00 C ATOM 402 CG MET A 30 -4.815 9.019 8.719 1.00 0.00 C ATOM 403 SD MET A 30 -5.942 9.886 9.827 1.00 0.00 S ATOM 404 CE MET A 30 -7.526 9.340 9.195 1.00 0.00 C ATOM 0 H MET A 30 -3.627 7.330 7.280 1.00 0.00 H new ATOM 0 HA MET A 30 -2.054 9.460 8.169 1.00 0.00 H new ATOM 0 HB2 MET A 30 -3.730 7.577 9.867 1.00 0.00 H new ATOM 0 HB3 MET A 30 -3.319 9.241 10.232 1.00 0.00 H new ATOM 0 HG2 MET A 30 -4.547 9.677 7.892 1.00 0.00 H new ATOM 0 HG3 MET A 30 -5.326 8.158 8.289 1.00 0.00 H new ATOM 0 HE1 MET A 30 -8.327 9.793 9.780 1.00 0.00 H new ATOM 0 HE2 MET A 30 -7.624 9.640 8.152 1.00 0.00 H new ATOM 0 HE3 MET A 30 -7.592 8.255 9.268 1.00 0.00 H new ATOM 414 N HIS A 31 -1.023 6.518 9.122 1.00 0.00 N ATOM 415 CA HIS A 31 0.062 5.803 9.784 1.00 0.00 C ATOM 416 C HIS A 31 1.308 5.769 8.904 1.00 0.00 C ATOM 417 O HIS A 31 2.410 6.067 9.362 1.00 0.00 O ATOM 418 CB HIS A 31 -0.373 4.378 10.127 1.00 0.00 C ATOM 419 CG HIS A 31 0.760 3.399 10.166 1.00 0.00 C ATOM 420 ND1 HIS A 31 1.368 2.997 11.336 1.00 0.00 N ATOM 421 CD2 HIS A 31 1.393 2.739 9.168 1.00 0.00 C ATOM 422 CE1 HIS A 31 2.328 2.134 11.057 1.00 0.00 C ATOM 423 NE2 HIS A 31 2.364 1.959 9.748 1.00 0.00 N ATOM 0 H HIS A 31 -1.651 5.924 8.580 1.00 0.00 H new ATOM 0 HA HIS A 31 0.304 6.333 10.705 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.872 4.383 11.096 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.106 4.044 9.393 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.116 3.316 12.271 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.175 2.812 8.113 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.974 1.653 11.777 1.00 0.00 H new ATOM 431 N GLN A 32 1.123 5.404 7.639 1.00 0.00 N ATOM 432 CA GLN A 32 2.233 5.330 6.696 1.00 0.00 C ATOM 433 C GLN A 32 3.200 6.491 6.902 1.00 0.00 C ATOM 434 O GLN A 32 4.382 6.392 6.571 1.00 0.00 O ATOM 435 CB GLN A 32 1.709 5.337 5.259 1.00 0.00 C ATOM 436 CG GLN A 32 1.002 4.050 4.863 1.00 0.00 C ATOM 437 CD GLN A 32 1.025 3.808 3.367 1.00 0.00 C ATOM 438 OE1 GLN A 32 0.085 4.162 2.654 1.00 0.00 O ATOM 439 NE2 GLN A 32 2.102 3.202 2.882 1.00 0.00 N ATOM 0 H GLN A 32 0.216 5.155 7.244 1.00 0.00 H new ATOM 0 HA GLN A 32 2.769 4.398 6.876 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.020 6.173 5.136 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.543 5.508 4.578 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.475 3.209 5.370 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.032 4.088 5.205 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.858 2.926 3.509 1.00 0.00 H new ATOM 0 HE22 GLN A 32 2.174 3.013 1.882 1.00 0.00 H new ATOM 448 N ARG A 33 2.691 7.589 7.450 1.00 0.00 N ATOM 449 CA ARG A 33 3.511 8.769 7.699 1.00 0.00 C ATOM 450 C ARG A 33 4.751 8.409 8.511 1.00 0.00 C ATOM 451 O ARG A 33 5.860 8.839 8.192 1.00 0.00 O ATOM 452 CB ARG A 33 2.697 9.835 8.436 1.00 0.00 C ATOM 453 CG ARG A 33 2.495 9.534 9.912 1.00 0.00 C ATOM 454 CD ARG A 33 1.755 10.662 10.614 1.00 0.00 C ATOM 455 NE ARG A 33 2.597 11.842 10.791 1.00 0.00 N ATOM 456 CZ ARG A 33 2.384 12.763 11.725 1.00 0.00 C ATOM 457 NH1 ARG A 33 1.363 12.640 12.562 1.00 0.00 N ATOM 458 NH2 ARG A 33 3.195 13.808 11.824 1.00 0.00 N ATOM 0 H ARG A 33 1.715 7.687 7.730 1.00 0.00 H new ATOM 0 HA ARG A 33 3.832 9.167 6.736 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.199 10.797 8.335 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.723 9.932 7.957 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.934 8.606 10.022 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.463 9.380 10.389 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.871 10.931 10.036 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.406 10.316 11.587 1.00 0.00 H new ATOM 0 HE ARG A 33 3.392 11.966 10.164 1.00 0.00 H new ATOM 0 HH11 ARG A 33 0.738 11.837 12.490 1.00 0.00 H new ATOM 0 HH12 ARG A 33 1.202 13.349 13.278 1.00 0.00 H new ATOM 0 HH21 ARG A 33 3.983 13.905 11.183 1.00 0.00 H new ATOM 0 HH22 ARG A 33 3.031 14.515 12.541 1.00 0.00 H new ATOM 472 N ILE A 34 4.555 7.618 9.560 1.00 0.00 N ATOM 473 CA ILE A 34 5.658 7.200 10.417 1.00 0.00 C ATOM 474 C ILE A 34 6.855 6.744 9.590 1.00 0.00 C ATOM 475 O ILE A 34 7.991 6.750 10.065 1.00 0.00 O ATOM 476 CB ILE A 34 5.235 6.058 11.361 1.00 0.00 C ATOM 477 CG1 ILE A 34 4.964 4.781 10.562 1.00 0.00 C ATOM 478 CG2 ILE A 34 4.006 6.460 12.161 1.00 0.00 C ATOM 479 CD1 ILE A 34 5.253 3.513 11.334 1.00 0.00 C ATOM 0 H ILE A 34 3.643 7.254 9.837 1.00 0.00 H new ATOM 0 HA ILE A 34 5.941 8.068 11.013 1.00 0.00 H new ATOM 0 HB ILE A 34 6.049 5.862 12.058 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.921 4.774 10.246 1.00 0.00 H new ATOM 0 HG13 ILE A 34 5.572 4.792 9.657 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.720 5.643 12.823 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.232 7.346 12.755 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.184 6.680 11.480 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.039 2.648 10.706 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.303 3.497 11.628 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.626 3.479 12.225 1.00 0.00 H new ATOM 491 N HIS A 35 6.593 6.350 8.347 1.00 0.00 N ATOM 492 CA HIS A 35 7.649 5.893 7.452 1.00 0.00 C ATOM 493 C HIS A 35 8.201 7.052 6.626 1.00 0.00 C ATOM 494 O HIS A 35 9.399 7.117 6.354 1.00 0.00 O ATOM 495 CB HIS A 35 7.123 4.797 6.525 1.00 0.00 C ATOM 496 CG HIS A 35 6.688 3.559 7.248 1.00 0.00 C ATOM 497 ND1 HIS A 35 7.574 2.676 7.828 1.00 0.00 N ATOM 498 CD2 HIS A 35 5.452 3.060 7.485 1.00 0.00 C ATOM 499 CE1 HIS A 35 6.902 1.686 8.389 1.00 0.00 C ATOM 500 NE2 HIS A 35 5.612 1.896 8.195 1.00 0.00 N ATOM 0 H HIS A 35 5.659 6.338 7.938 1.00 0.00 H new ATOM 0 HA HIS A 35 8.456 5.487 8.061 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.282 5.189 5.954 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.901 4.535 5.808 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.589 2.772 7.825 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.515 3.496 7.173 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.334 0.848 8.916 1.00 0.00 H new