USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 177 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 12 CYS SG : rot 140:sc= 1.67 USER MOD Set 1.2: A 15 CYS SG : rot -43:sc= 1.04 USER MOD Set 1.3: A 28 HIS : no HE2:sc= 0.83 K(o=3.9,f=-2.3) USER MOD Set 1.4: A 33 HIS : no HD1:sc= 0.342 K(o=3.9,f=-3.5) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 CYS SG : rot 140:sc= -0.466 USER MOD Single : A 21 SER OG : rot 180:sc= 0.183 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 HIS : no HE2:sc= 0.471 K(o=0.47,f=-2.5!) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 125 N ALA A 11 3.024 5.755 1.411 1.00 0.00 N ATOM 126 CA ALA A 11 3.790 4.668 2.036 1.00 0.00 C ATOM 127 C ALA A 11 2.922 3.739 2.908 1.00 0.00 C ATOM 128 O ALA A 11 2.008 4.196 3.601 1.00 0.00 O ATOM 129 CB ALA A 11 4.939 5.278 2.848 1.00 0.00 C ATOM 0 HA ALA A 11 4.187 4.034 1.243 1.00 0.00 H new ATOM 0 HB1 ALA A 11 5.516 4.481 3.317 1.00 0.00 H new ATOM 0 HB2 ALA A 11 5.587 5.853 2.186 1.00 0.00 H new ATOM 0 HB3 ALA A 11 4.532 5.934 3.618 1.00 0.00 H new ATOM 135 N CYS A 12 3.245 2.442 2.897 1.00 0.00 N ATOM 136 CA CYS A 12 2.613 1.410 3.720 1.00 0.00 C ATOM 137 C CYS A 12 2.952 1.574 5.217 1.00 0.00 C ATOM 138 O CYS A 12 4.037 2.028 5.595 1.00 0.00 O ATOM 139 CB CYS A 12 3.028 0.056 3.131 1.00 0.00 C ATOM 140 SG CYS A 12 2.261 -1.351 3.993 1.00 0.00 S ATOM 0 H CYS A 12 3.979 2.071 2.294 1.00 0.00 H new ATOM 0 HA CYS A 12 1.527 1.494 3.692 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.754 0.024 2.077 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.113 -0.040 3.181 1.00 0.00 H new ATOM 0 HG CYS A 12 1.915 -2.255 3.125 1.00 0.00 H new ATOM 145 N ASP A 13 2.002 1.201 6.074 1.00 0.00 N ATOM 146 CA ASP A 13 2.135 1.226 7.538 1.00 0.00 C ATOM 147 C ASP A 13 2.766 -0.060 8.111 1.00 0.00 C ATOM 148 O ASP A 13 3.105 -0.103 9.298 1.00 0.00 O ATOM 149 CB ASP A 13 0.757 1.487 8.168 1.00 0.00 C ATOM 150 CG ASP A 13 0.270 2.926 7.929 1.00 0.00 C ATOM 151 OD1 ASP A 13 0.871 3.870 8.497 1.00 0.00 O ATOM 152 OD2 ASP A 13 -0.735 3.120 7.204 1.00 0.00 O ATOM 0 H ASP A 13 1.091 0.863 5.764 1.00 0.00 H new ATOM 0 HA ASP A 13 2.821 2.034 7.793 1.00 0.00 H new ATOM 0 HB2 ASP A 13 0.032 0.787 7.754 1.00 0.00 H new ATOM 0 HB3 ASP A 13 0.808 1.296 9.240 1.00 0.00 H new ATOM 157 N TYR A 14 2.933 -1.104 7.285 1.00 0.00 N ATOM 158 CA TYR A 14 3.313 -2.457 7.722 1.00 0.00 C ATOM 159 C TYR A 14 4.595 -3.003 7.062 1.00 0.00 C ATOM 160 O TYR A 14 5.197 -3.940 7.596 1.00 0.00 O ATOM 161 CB TYR A 14 2.132 -3.401 7.451 1.00 0.00 C ATOM 162 CG TYR A 14 0.803 -2.967 8.045 1.00 0.00 C ATOM 163 CD1 TYR A 14 0.491 -3.283 9.382 1.00 0.00 C ATOM 164 CD2 TYR A 14 -0.116 -2.241 7.261 1.00 0.00 C ATOM 165 CE1 TYR A 14 -0.737 -2.870 9.937 1.00 0.00 C ATOM 166 CE2 TYR A 14 -1.342 -1.823 7.814 1.00 0.00 C ATOM 167 CZ TYR A 14 -1.656 -2.136 9.154 1.00 0.00 C ATOM 168 OH TYR A 14 -2.842 -1.726 9.682 1.00 0.00 O ATOM 0 H TYR A 14 2.805 -1.031 6.276 1.00 0.00 H new ATOM 0 HA TYR A 14 3.544 -2.399 8.786 1.00 0.00 H new ATOM 0 HB2 TYR A 14 2.012 -3.506 6.373 1.00 0.00 H new ATOM 0 HB3 TYR A 14 2.380 -4.388 7.841 1.00 0.00 H new ATOM 0 HD1 TYR A 14 1.193 -3.842 9.982 1.00 0.00 H new ATOM 0 HD2 TYR A 14 0.120 -2.005 6.234 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -0.976 -3.115 10.961 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -2.042 -1.263 7.212 1.00 0.00 H new ATOM 0 HH TYR A 14 -3.349 -1.233 9.003 1.00 0.00 H new ATOM 178 N CYS A 15 5.022 -2.435 5.927 1.00 0.00 N ATOM 179 CA CYS A 15 6.253 -2.794 5.211 1.00 0.00 C ATOM 180 C CYS A 15 6.882 -1.586 4.480 1.00 0.00 C ATOM 181 O CYS A 15 6.334 -0.481 4.480 1.00 0.00 O ATOM 182 CB CYS A 15 5.968 -3.982 4.273 1.00 0.00 C ATOM 183 SG CYS A 15 4.949 -3.501 2.855 1.00 0.00 S ATOM 0 H CYS A 15 4.503 -1.688 5.466 1.00 0.00 H new ATOM 0 HA CYS A 15 7.005 -3.105 5.936 1.00 0.00 H new ATOM 0 HB2 CYS A 15 6.911 -4.397 3.917 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.463 -4.771 4.831 1.00 0.00 H new ATOM 0 HG CYS A 15 3.982 -2.731 3.257 1.00 0.00 H new ATOM 188 N SER A 16 8.044 -1.792 3.850 1.00 0.00 N ATOM 189 CA SER A 16 8.829 -0.748 3.163 1.00 0.00 C ATOM 190 C SER A 16 8.347 -0.418 1.737 1.00 0.00 C ATOM 191 O SER A 16 9.122 0.031 0.887 1.00 0.00 O ATOM 192 CB SER A 16 10.329 -1.086 3.194 1.00 0.00 C ATOM 193 OG SER A 16 10.768 -1.335 4.524 1.00 0.00 O ATOM 0 H SER A 16 8.480 -2.713 3.800 1.00 0.00 H new ATOM 0 HA SER A 16 8.661 0.169 3.728 1.00 0.00 H new ATOM 0 HB2 SER A 16 10.521 -1.962 2.574 1.00 0.00 H new ATOM 0 HB3 SER A 16 10.900 -0.262 2.767 1.00 0.00 H new ATOM 0 HG SER A 16 11.724 -1.549 4.518 1.00 0.00 H new ATOM 199 N PHE A 17 7.062 -0.641 1.466 1.00 0.00 N ATOM 200 CA PHE A 17 6.403 -0.345 0.190 1.00 0.00 C ATOM 201 C PHE A 17 6.001 1.136 0.084 1.00 0.00 C ATOM 202 O PHE A 17 5.416 1.703 1.011 1.00 0.00 O ATOM 203 CB PHE A 17 5.188 -1.269 0.020 1.00 0.00 C ATOM 204 CG PHE A 17 4.356 -1.034 -1.231 1.00 0.00 C ATOM 205 CD1 PHE A 17 4.869 -1.374 -2.498 1.00 0.00 C ATOM 206 CD2 PHE A 17 3.056 -0.499 -1.130 1.00 0.00 C ATOM 207 CE1 PHE A 17 4.091 -1.173 -3.653 1.00 0.00 C ATOM 208 CE2 PHE A 17 2.273 -0.313 -2.284 1.00 0.00 C ATOM 209 CZ PHE A 17 2.793 -0.643 -3.546 1.00 0.00 C ATOM 0 H PHE A 17 6.426 -1.047 2.152 1.00 0.00 H new ATOM 0 HA PHE A 17 7.109 -0.532 -0.619 1.00 0.00 H new ATOM 0 HB2 PHE A 17 5.537 -2.302 0.014 1.00 0.00 H new ATOM 0 HB3 PHE A 17 4.543 -1.155 0.891 1.00 0.00 H new ATOM 0 HD1 PHE A 17 5.862 -1.790 -2.583 1.00 0.00 H new ATOM 0 HD2 PHE A 17 2.659 -0.231 -0.162 1.00 0.00 H new ATOM 0 HE1 PHE A 17 4.492 -1.426 -4.623 1.00 0.00 H new ATOM 0 HE2 PHE A 17 1.272 0.084 -2.199 1.00 0.00 H new ATOM 0 HZ PHE A 17 2.197 -0.490 -4.433 1.00 0.00 H new ATOM 219 N THR A 18 6.266 1.744 -1.076 1.00 0.00 N ATOM 220 CA THR A 18 5.781 3.082 -1.459 1.00 0.00 C ATOM 221 C THR A 18 4.923 3.006 -2.723 1.00 0.00 C ATOM 222 O THR A 18 5.188 2.194 -3.613 1.00 0.00 O ATOM 223 CB THR A 18 6.913 4.110 -1.610 1.00 0.00 C ATOM 224 OG1 THR A 18 7.930 3.667 -2.486 1.00 0.00 O ATOM 225 CG2 THR A 18 7.573 4.412 -0.264 1.00 0.00 C ATOM 0 H THR A 18 6.840 1.310 -1.799 1.00 0.00 H new ATOM 0 HA THR A 18 5.158 3.438 -0.639 1.00 0.00 H new ATOM 0 HB THR A 18 6.441 5.004 -2.018 1.00 0.00 H new ATOM 0 HG1 THR A 18 8.627 4.353 -2.552 1.00 0.00 H new ATOM 0 HG21 THR A 18 8.370 5.143 -0.405 1.00 0.00 H new ATOM 0 HG22 THR A 18 6.829 4.814 0.424 1.00 0.00 H new ATOM 0 HG23 THR A 18 7.991 3.495 0.150 1.00 0.00 H new ATOM 233 N CYS A 19 3.895 3.853 -2.804 1.00 0.00 N ATOM 234 CA CYS A 19 2.828 3.757 -3.799 1.00 0.00 C ATOM 235 C CYS A 19 2.514 5.080 -4.520 1.00 0.00 C ATOM 236 O CYS A 19 2.710 6.172 -3.977 1.00 0.00 O ATOM 237 CB CYS A 19 1.597 3.205 -3.074 1.00 0.00 C ATOM 238 SG CYS A 19 0.487 2.441 -4.280 1.00 0.00 S ATOM 0 H CYS A 19 3.780 4.641 -2.166 1.00 0.00 H new ATOM 0 HA CYS A 19 3.154 3.095 -4.602 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.899 2.473 -2.326 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.082 4.007 -2.545 1.00 0.00 H new ATOM 0 HG CYS A 19 -0.008 1.347 -3.782 1.00 0.00 H new ATOM 244 N LEU A 20 1.986 4.966 -5.744 1.00 0.00 N ATOM 245 CA LEU A 20 1.625 6.085 -6.623 1.00 0.00 C ATOM 246 C LEU A 20 0.251 6.705 -6.289 1.00 0.00 C ATOM 247 O LEU A 20 0.036 7.887 -6.559 1.00 0.00 O ATOM 248 CB LEU A 20 1.691 5.564 -8.074 1.00 0.00 C ATOM 249 CG LEU A 20 1.456 6.616 -9.178 1.00 0.00 C ATOM 250 CD1 LEU A 20 2.490 7.745 -9.146 1.00 0.00 C ATOM 251 CD2 LEU A 20 1.534 5.941 -10.547 1.00 0.00 C ATOM 0 H LEU A 20 1.791 4.058 -6.166 1.00 0.00 H new ATOM 0 HA LEU A 20 2.330 6.903 -6.476 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.670 5.111 -8.233 1.00 0.00 H new ATOM 0 HB3 LEU A 20 0.951 4.772 -8.190 1.00 0.00 H new ATOM 0 HG LEU A 20 0.472 7.049 -8.999 1.00 0.00 H new ATOM 0 HD11 LEU A 20 2.277 8.456 -9.944 1.00 0.00 H new ATOM 0 HD12 LEU A 20 2.443 8.254 -8.184 1.00 0.00 H new ATOM 0 HD13 LEU A 20 3.487 7.329 -9.288 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.368 6.683 -11.328 1.00 0.00 H new ATOM 0 HD22 LEU A 20 2.519 5.492 -10.676 1.00 0.00 H new ATOM 0 HD23 LEU A 20 0.771 5.166 -10.615 1.00 0.00 H new ATOM 263 N SER A 21 -0.672 5.940 -5.692 1.00 0.00 N ATOM 264 CA SER A 21 -2.011 6.414 -5.298 1.00 0.00 C ATOM 265 C SER A 21 -2.523 5.767 -4.008 1.00 0.00 C ATOM 266 O SER A 21 -2.119 4.660 -3.633 1.00 0.00 O ATOM 267 CB SER A 21 -3.020 6.205 -6.437 1.00 0.00 C ATOM 268 OG SER A 21 -3.424 4.849 -6.548 1.00 0.00 O ATOM 0 H SER A 21 -0.510 4.959 -5.464 1.00 0.00 H new ATOM 0 HA SER A 21 -1.911 7.480 -5.096 1.00 0.00 H new ATOM 0 HB2 SER A 21 -3.896 6.831 -6.265 1.00 0.00 H new ATOM 0 HB3 SER A 21 -2.576 6.529 -7.378 1.00 0.00 H new ATOM 0 HG SER A 21 -4.067 4.758 -7.282 1.00 0.00 H new ATOM 274 N LYS A 22 -3.467 6.442 -3.337 1.00 0.00 N ATOM 275 CA LYS A 22 -4.127 5.935 -2.121 1.00 0.00 C ATOM 276 C LYS A 22 -4.987 4.699 -2.406 1.00 0.00 C ATOM 277 O LYS A 22 -5.012 3.781 -1.592 1.00 0.00 O ATOM 278 CB LYS A 22 -4.956 7.051 -1.459 1.00 0.00 C ATOM 279 CG LYS A 22 -4.070 8.215 -0.976 1.00 0.00 C ATOM 280 CD LYS A 22 -4.861 9.360 -0.327 1.00 0.00 C ATOM 281 CE LYS A 22 -5.509 8.947 1.001 1.00 0.00 C ATOM 282 NZ LYS A 22 -6.202 10.093 1.648 1.00 0.00 N ATOM 0 H LYS A 22 -3.798 7.363 -3.624 1.00 0.00 H new ATOM 0 HA LYS A 22 -3.348 5.621 -1.426 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -5.693 7.426 -2.169 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.508 6.640 -0.614 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -3.343 7.834 -0.259 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -3.507 8.608 -1.823 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -4.195 10.206 -0.155 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -5.635 9.699 -1.016 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -6.222 8.142 0.824 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -4.746 8.555 1.673 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -6.629 9.780 2.543 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -5.516 10.851 1.838 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -6.946 10.450 1.016 1.00 0.00 H new ATOM 296 N GLY A 23 -5.633 4.626 -3.574 1.00 0.00 N ATOM 297 CA GLY A 23 -6.415 3.456 -4.001 1.00 0.00 C ATOM 298 C GLY A 23 -5.554 2.205 -4.212 1.00 0.00 C ATOM 299 O GLY A 23 -5.894 1.124 -3.726 1.00 0.00 O ATOM 0 H GLY A 23 -5.629 5.383 -4.258 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -7.178 3.243 -3.253 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -6.936 3.693 -4.929 1.00 0.00 H new ATOM 303 N HIS A 24 -4.391 2.359 -4.857 1.00 0.00 N ATOM 304 CA HIS A 24 -3.426 1.271 -5.045 1.00 0.00 C ATOM 305 C HIS A 24 -2.765 0.858 -3.709 1.00 0.00 C ATOM 306 O HIS A 24 -2.493 -0.326 -3.489 1.00 0.00 O ATOM 307 CB HIS A 24 -2.423 1.696 -6.131 1.00 0.00 C ATOM 308 CG HIS A 24 -1.448 0.634 -6.595 1.00 0.00 C ATOM 309 ND1 HIS A 24 -1.111 -0.540 -5.955 1.00 0.00 N ATOM 310 CD2 HIS A 24 -0.712 0.677 -7.751 1.00 0.00 C ATOM 311 CE1 HIS A 24 -0.200 -1.186 -6.701 1.00 0.00 C ATOM 312 NE2 HIS A 24 0.075 -0.482 -7.815 1.00 0.00 N ATOM 0 H HIS A 24 -4.093 3.245 -5.264 1.00 0.00 H new ATOM 0 HA HIS A 24 -3.932 0.369 -5.388 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -2.984 2.047 -6.997 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -1.852 2.545 -5.756 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -1.490 -0.863 -5.065 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -0.734 1.468 -8.486 1.00 0.00 H new ATOM 0 HE1 HIS A 24 0.248 -2.135 -6.444 1.00 0.00 H new ATOM 320 N LEU A 25 -2.568 1.796 -2.773 1.00 0.00 N ATOM 321 CA LEU A 25 -2.080 1.488 -1.424 1.00 0.00 C ATOM 322 C LEU A 25 -3.130 0.760 -0.563 1.00 0.00 C ATOM 323 O LEU A 25 -2.791 -0.181 0.154 1.00 0.00 O ATOM 324 CB LEU A 25 -1.591 2.788 -0.766 1.00 0.00 C ATOM 325 CG LEU A 25 -1.000 2.595 0.642 1.00 0.00 C ATOM 326 CD1 LEU A 25 0.167 1.606 0.663 1.00 0.00 C ATOM 327 CD2 LEU A 25 -0.493 3.936 1.167 1.00 0.00 C ATOM 0 H LEU A 25 -2.743 2.789 -2.930 1.00 0.00 H new ATOM 0 HA LEU A 25 -1.247 0.790 -1.505 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -0.836 3.245 -1.406 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.424 3.488 -0.706 1.00 0.00 H new ATOM 0 HG LEU A 25 -1.798 2.194 1.267 1.00 0.00 H new ATOM 0 HD11 LEU A 25 0.544 1.509 1.681 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -0.174 0.633 0.309 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.964 1.970 0.014 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -0.074 3.801 2.164 1.00 0.00 H new ATOM 0 HD22 LEU A 25 0.277 4.321 0.499 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.320 4.645 1.213 1.00 0.00 H new ATOM 339 N LYS A 26 -4.413 1.131 -0.664 1.00 0.00 N ATOM 340 CA LYS A 26 -5.507 0.455 0.053 1.00 0.00 C ATOM 341 C LYS A 26 -5.634 -1.015 -0.349 1.00 0.00 C ATOM 342 O LYS A 26 -5.728 -1.864 0.534 1.00 0.00 O ATOM 343 CB LYS A 26 -6.835 1.204 -0.155 1.00 0.00 C ATOM 344 CG LYS A 26 -6.949 2.430 0.765 1.00 0.00 C ATOM 345 CD LYS A 26 -8.234 3.214 0.467 1.00 0.00 C ATOM 346 CE LYS A 26 -8.363 4.406 1.423 1.00 0.00 C ATOM 347 NZ LYS A 26 -9.628 5.155 1.192 1.00 0.00 N ATOM 0 H LYS A 26 -4.724 1.909 -1.245 1.00 0.00 H new ATOM 0 HA LYS A 26 -5.263 0.473 1.115 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.914 1.521 -1.195 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -7.668 0.527 0.036 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -6.945 2.110 1.807 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -6.082 3.076 0.627 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -8.223 3.566 -0.565 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -9.100 2.560 0.571 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -8.331 4.052 2.454 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -7.513 5.075 1.289 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -9.684 5.955 1.855 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -9.646 5.513 0.216 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -10.439 4.522 1.344 1.00 0.00 H new ATOM 361 N VAL A 27 -5.561 -1.343 -1.645 1.00 0.00 N ATOM 362 CA VAL A 27 -5.612 -2.749 -2.101 1.00 0.00 C ATOM 363 C VAL A 27 -4.354 -3.544 -1.715 1.00 0.00 C ATOM 364 O VAL A 27 -4.464 -4.732 -1.414 1.00 0.00 O ATOM 365 CB VAL A 27 -5.982 -2.855 -3.595 1.00 0.00 C ATOM 366 CG1 VAL A 27 -4.897 -2.337 -4.536 1.00 0.00 C ATOM 367 CG2 VAL A 27 -6.335 -4.290 -3.998 1.00 0.00 C ATOM 0 H VAL A 27 -5.467 -0.661 -2.398 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.425 -3.233 -1.559 1.00 0.00 H new ATOM 0 HB VAL A 27 -6.856 -2.213 -3.703 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -5.229 -2.444 -5.569 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -4.704 -1.285 -4.324 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -3.982 -2.911 -4.388 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -6.589 -4.318 -5.058 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -5.481 -4.941 -3.812 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -7.187 -4.634 -3.411 1.00 0.00 H new ATOM 377 N HIS A 28 -3.180 -2.902 -1.615 1.00 0.00 N ATOM 378 CA HIS A 28 -1.980 -3.524 -1.029 1.00 0.00 C ATOM 379 C HIS A 28 -2.235 -3.912 0.439 1.00 0.00 C ATOM 380 O HIS A 28 -2.084 -5.078 0.808 1.00 0.00 O ATOM 381 CB HIS A 28 -0.764 -2.588 -1.177 1.00 0.00 C ATOM 382 CG HIS A 28 0.455 -3.017 -0.388 1.00 0.00 C ATOM 383 ND1 HIS A 28 1.366 -3.974 -0.762 1.00 0.00 N ATOM 384 CD2 HIS A 28 0.873 -2.518 0.819 1.00 0.00 C ATOM 385 CE1 HIS A 28 2.307 -4.062 0.191 1.00 0.00 C ATOM 386 NE2 HIS A 28 2.045 -3.201 1.204 1.00 0.00 N ATOM 0 H HIS A 28 -3.035 -1.944 -1.935 1.00 0.00 H new ATOM 0 HA HIS A 28 -1.754 -4.442 -1.572 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -0.496 -2.525 -2.232 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -1.052 -1.585 -0.861 1.00 0.00 H new ATOM 0 HD1 HIS A 28 1.333 -4.525 -1.620 1.00 0.00 H new ATOM 0 HD2 HIS A 28 0.386 -1.734 1.380 1.00 0.00 H new ATOM 0 HE1 HIS A 28 3.157 -4.728 0.155 1.00 0.00 H new ATOM 394 N ILE A 29 -2.695 -2.970 1.269 1.00 0.00 N ATOM 395 CA ILE A 29 -2.964 -3.206 2.698 1.00 0.00 C ATOM 396 C ILE A 29 -4.068 -4.264 2.900 1.00 0.00 C ATOM 397 O ILE A 29 -3.917 -5.159 3.732 1.00 0.00 O ATOM 398 CB ILE A 29 -3.269 -1.861 3.406 1.00 0.00 C ATOM 399 CG1 ILE A 29 -1.997 -0.976 3.415 1.00 0.00 C ATOM 400 CG2 ILE A 29 -3.771 -2.084 4.845 1.00 0.00 C ATOM 401 CD1 ILE A 29 -2.226 0.470 3.871 1.00 0.00 C ATOM 0 H ILE A 29 -2.894 -2.015 0.970 1.00 0.00 H new ATOM 0 HA ILE A 29 -2.072 -3.624 3.165 1.00 0.00 H new ATOM 0 HB ILE A 29 -4.061 -1.356 2.853 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -1.256 -1.436 4.069 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -1.573 -0.963 2.411 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -3.975 -1.121 5.312 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -4.685 -2.678 4.824 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -3.009 -2.611 5.419 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -1.282 1.014 3.845 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -2.941 0.953 3.205 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -2.619 0.473 4.888 1.00 0.00 H new ATOM 413 N GLU A 30 -5.139 -4.217 2.105 1.00 0.00 N ATOM 414 CA GLU A 30 -6.302 -5.107 2.225 1.00 0.00 C ATOM 415 C GLU A 30 -6.018 -6.571 1.822 1.00 0.00 C ATOM 416 O GLU A 30 -6.695 -7.478 2.314 1.00 0.00 O ATOM 417 CB GLU A 30 -7.443 -4.510 1.377 1.00 0.00 C ATOM 418 CG GLU A 30 -8.835 -5.125 1.593 1.00 0.00 C ATOM 419 CD GLU A 30 -9.406 -4.793 2.988 1.00 0.00 C ATOM 420 OE1 GLU A 30 -10.044 -3.723 3.146 1.00 0.00 O ATOM 421 OE2 GLU A 30 -9.236 -5.599 3.934 1.00 0.00 O ATOM 0 H GLU A 30 -5.226 -3.545 1.342 1.00 0.00 H new ATOM 0 HA GLU A 30 -6.580 -5.160 3.278 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -7.503 -3.442 1.585 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -7.180 -4.615 0.324 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -9.516 -4.757 0.826 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -8.775 -6.207 1.474 1.00 0.00 H new ATOM 428 N ARG A 31 -5.024 -6.831 0.955 1.00 0.00 N ATOM 429 CA ARG A 31 -4.757 -8.173 0.392 1.00 0.00 C ATOM 430 C ARG A 31 -3.460 -8.790 0.902 1.00 0.00 C ATOM 431 O ARG A 31 -3.362 -10.015 0.986 1.00 0.00 O ATOM 432 CB ARG A 31 -4.785 -8.124 -1.146 1.00 0.00 C ATOM 433 CG ARG A 31 -6.169 -7.728 -1.691 1.00 0.00 C ATOM 434 CD ARG A 31 -6.237 -7.819 -3.220 1.00 0.00 C ATOM 435 NE ARG A 31 -6.222 -9.217 -3.699 1.00 0.00 N ATOM 436 CZ ARG A 31 -6.232 -9.618 -4.958 1.00 0.00 C ATOM 437 NH1 ARG A 31 -6.249 -8.778 -5.955 1.00 0.00 N ATOM 438 NH2 ARG A 31 -6.224 -10.890 -5.244 1.00 0.00 N ATOM 0 H ARG A 31 -4.378 -6.115 0.621 1.00 0.00 H new ATOM 0 HA ARG A 31 -5.556 -8.827 0.740 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -4.040 -7.411 -1.499 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -4.505 -9.100 -1.544 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -6.928 -8.378 -1.256 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -6.403 -6.710 -1.379 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -7.144 -7.326 -3.571 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -5.394 -7.280 -3.652 1.00 0.00 H new ATOM 0 HE ARG A 31 -6.202 -9.946 -2.986 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -6.255 -7.774 -5.776 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -6.256 -9.125 -6.914 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -6.210 -11.581 -4.494 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -6.232 -11.194 -6.218 1.00 0.00 H new ATOM 452 N VAL A 32 -2.482 -7.968 1.284 1.00 0.00 N ATOM 453 CA VAL A 32 -1.199 -8.427 1.833 1.00 0.00 C ATOM 454 C VAL A 32 -1.269 -8.551 3.358 1.00 0.00 C ATOM 455 O VAL A 32 -1.166 -9.659 3.889 1.00 0.00 O ATOM 456 CB VAL A 32 -0.038 -7.524 1.365 1.00 0.00 C ATOM 457 CG1 VAL A 32 1.310 -8.017 1.902 1.00 0.00 C ATOM 458 CG2 VAL A 32 0.065 -7.495 -0.168 1.00 0.00 C ATOM 0 H VAL A 32 -2.556 -6.953 1.221 1.00 0.00 H new ATOM 0 HA VAL A 32 -0.995 -9.424 1.444 1.00 0.00 H new ATOM 0 HB VAL A 32 -0.256 -6.528 1.751 1.00 0.00 H new ATOM 0 HG11 VAL A 32 2.104 -7.357 1.552 1.00 0.00 H new ATOM 0 HG12 VAL A 32 1.290 -8.015 2.992 1.00 0.00 H new ATOM 0 HG13 VAL A 32 1.496 -9.030 1.544 1.00 0.00 H new ATOM 0 HG21 VAL A 32 0.892 -6.850 -0.465 1.00 0.00 H new ATOM 0 HG22 VAL A 32 0.240 -8.504 -0.540 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -0.864 -7.110 -0.588 1.00 0.00 H new ATOM 468 N HIS A 33 -1.511 -7.441 4.060 1.00 0.00 N ATOM 469 CA HIS A 33 -1.377 -7.318 5.520 1.00 0.00 C ATOM 470 C HIS A 33 -2.623 -7.768 6.309 1.00 0.00 C ATOM 471 O HIS A 33 -3.211 -7.019 7.095 1.00 0.00 O ATOM 472 CB HIS A 33 -0.876 -5.906 5.862 1.00 0.00 C ATOM 473 CG HIS A 33 0.430 -5.583 5.177 1.00 0.00 C ATOM 474 ND1 HIS A 33 1.616 -6.266 5.320 1.00 0.00 N ATOM 475 CD2 HIS A 33 0.647 -4.589 4.265 1.00 0.00 C ATOM 476 CE1 HIS A 33 2.529 -5.708 4.513 1.00 0.00 C ATOM 477 NE2 HIS A 33 1.993 -4.656 3.849 1.00 0.00 N ATOM 0 H HIS A 33 -1.815 -6.574 3.617 1.00 0.00 H new ATOM 0 HA HIS A 33 -0.625 -8.031 5.859 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -1.629 -5.174 5.569 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -0.750 -5.819 6.941 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -0.086 -3.874 3.922 1.00 0.00 H new ATOM 0 HE1 HIS A 33 3.548 -6.049 4.407 1.00 0.00 H new ATOM 0 HE2 HIS A 33 2.465 -4.041 3.186 1.00 0.00 H new