USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=7 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 21 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 24 HIS : no HD1:sc= -0.0338 X(o=-0.034,f=-0.15) USER MOD Set 2.1: A 12 CYS SG : rot 130:sc= 0.842 USER MOD Set 2.2: A 15 CYS SG : rot -43:sc= -0.148 USER MOD Set 2.3: A 28 HIS : no HD1:sc= -14.1! C(o=-18!,f=-18!) USER MOD Set 2.4: A 33 HIS : no HD1:sc= -4.24! C(o=-18!,f=-20!) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot -54:sc= 0.38 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 CYS SG : rot -111:sc= -0.645 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 123 N ALA A 11 5.945 -2.495 1.574 1.00 0.00 N ATOM 124 CA ALA A 11 4.723 -2.419 0.783 1.00 0.00 C ATOM 125 C ALA A 11 3.523 -2.927 1.576 1.00 0.00 C ATOM 126 O ALA A 11 3.659 -3.789 2.444 1.00 0.00 O ATOM 127 CB ALA A 11 4.879 -3.211 -0.507 1.00 0.00 C ATOM 0 HA ALA A 11 4.545 -1.373 0.535 1.00 0.00 H new ATOM 0 HB1 ALA A 11 3.959 -3.145 -1.088 1.00 0.00 H new ATOM 0 HB2 ALA A 11 5.705 -2.801 -1.088 1.00 0.00 H new ATOM 0 HB3 ALA A 11 5.085 -4.255 -0.270 1.00 0.00 H new ATOM 133 N CYS A 12 2.348 -2.386 1.272 1.00 0.00 N ATOM 134 CA CYS A 12 1.123 -2.783 1.957 1.00 0.00 C ATOM 135 C CYS A 12 0.878 -4.282 1.808 1.00 0.00 C ATOM 136 O CYS A 12 1.022 -4.840 0.720 1.00 0.00 O ATOM 137 CB CYS A 12 -0.071 -2.003 1.404 1.00 0.00 C ATOM 138 SG CYS A 12 -1.665 -2.441 2.170 1.00 0.00 S ATOM 0 H CYS A 12 2.218 -1.671 0.556 1.00 0.00 H new ATOM 0 HA CYS A 12 1.238 -2.555 3.017 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.108 -0.937 1.546 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.137 -2.174 0.330 1.00 0.00 H new ATOM 0 HG CYS A 12 -2.278 -1.358 2.546 1.00 0.00 H new ATOM 143 N ASP A 13 0.507 -4.927 2.909 1.00 0.00 N ATOM 144 CA ASP A 13 0.241 -6.361 2.901 1.00 0.00 C ATOM 145 C ASP A 13 -1.124 -6.657 2.287 1.00 0.00 C ATOM 146 O ASP A 13 -1.231 -7.413 1.322 1.00 0.00 O ATOM 147 CB ASP A 13 0.307 -6.921 4.323 1.00 0.00 C ATOM 148 CG ASP A 13 0.723 -8.378 4.353 1.00 0.00 C ATOM 149 OD1 ASP A 13 -0.146 -9.247 4.133 1.00 0.00 O ATOM 150 OD2 ASP A 13 1.917 -8.650 4.597 1.00 0.00 O ATOM 0 H ASP A 13 0.384 -4.480 3.817 1.00 0.00 H new ATOM 0 HA ASP A 13 1.005 -6.844 2.293 1.00 0.00 H new ATOM 0 HB2 ASP A 13 1.013 -6.333 4.910 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -0.668 -6.815 4.798 1.00 0.00 H new ATOM 155 N TYR A 14 -2.165 -6.057 2.855 1.00 0.00 N ATOM 156 CA TYR A 14 -3.523 -6.259 2.366 1.00 0.00 C ATOM 157 C TYR A 14 -3.556 -6.278 0.841 1.00 0.00 C ATOM 158 O TYR A 14 -3.971 -7.263 0.229 1.00 0.00 O ATOM 159 CB TYR A 14 -4.446 -5.159 2.893 1.00 0.00 C ATOM 160 CG TYR A 14 -4.630 -5.190 4.393 1.00 0.00 C ATOM 161 CD1 TYR A 14 -4.988 -6.364 5.045 1.00 0.00 C ATOM 162 CD2 TYR A 14 -4.445 -4.046 5.159 1.00 0.00 C ATOM 163 CE1 TYR A 14 -5.158 -6.397 6.416 1.00 0.00 C ATOM 164 CE2 TYR A 14 -4.611 -4.070 6.531 1.00 0.00 C ATOM 165 CZ TYR A 14 -4.968 -5.247 7.154 1.00 0.00 C ATOM 166 OH TYR A 14 -5.135 -5.276 8.520 1.00 0.00 O ATOM 0 H TYR A 14 -2.094 -5.427 3.654 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.873 -7.224 2.731 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -4.042 -4.188 2.605 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -5.420 -5.254 2.414 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -5.136 -7.266 4.470 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -4.167 -3.122 4.674 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -5.438 -7.317 6.907 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -4.462 -3.172 7.112 1.00 0.00 H new ATOM 0 HH TYR A 14 -4.963 -4.385 8.890 1.00 0.00 H new ATOM 176 N CYS A 15 -3.115 -5.183 0.232 1.00 0.00 N ATOM 177 CA CYS A 15 -3.092 -5.071 -1.221 1.00 0.00 C ATOM 178 C CYS A 15 -1.659 -5.087 -1.746 1.00 0.00 C ATOM 179 O CYS A 15 -0.718 -4.765 -1.021 1.00 0.00 O ATOM 180 CB CYS A 15 -3.796 -3.787 -1.666 1.00 0.00 C ATOM 181 SG CYS A 15 -2.916 -2.260 -1.209 1.00 0.00 S ATOM 0 H CYS A 15 -2.768 -4.359 0.723 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.621 -5.930 -1.635 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.922 -3.811 -2.748 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.794 -3.763 -1.229 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.481 -2.359 0.012 1.00 0.00 H new ATOM 186 N SER A 16 -1.502 -5.462 -3.011 1.00 0.00 N ATOM 187 CA SER A 16 -0.185 -5.523 -3.633 1.00 0.00 C ATOM 188 C SER A 16 0.257 -4.142 -4.106 1.00 0.00 C ATOM 189 O SER A 16 0.762 -3.986 -5.219 1.00 0.00 O ATOM 190 CB SER A 16 -0.198 -6.499 -4.811 1.00 0.00 C ATOM 191 OG SER A 16 1.111 -6.710 -5.312 1.00 0.00 O ATOM 0 H SER A 16 -2.271 -5.728 -3.626 1.00 0.00 H new ATOM 0 HA SER A 16 0.526 -5.876 -2.886 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.628 -7.450 -4.495 1.00 0.00 H new ATOM 0 HB3 SER A 16 -0.836 -6.109 -5.604 1.00 0.00 H new ATOM 0 HG SER A 16 1.525 -5.846 -5.521 1.00 0.00 H new ATOM 197 N PHE A 17 0.063 -3.141 -3.254 1.00 0.00 N ATOM 198 CA PHE A 17 0.440 -1.772 -3.584 1.00 0.00 C ATOM 199 C PHE A 17 1.847 -1.459 -3.085 1.00 0.00 C ATOM 200 O PHE A 17 2.217 -1.819 -1.966 1.00 0.00 O ATOM 201 CB PHE A 17 -0.559 -0.785 -2.978 1.00 0.00 C ATOM 202 CG PHE A 17 -0.100 0.644 -3.033 1.00 0.00 C ATOM 203 CD1 PHE A 17 0.243 1.230 -4.241 1.00 0.00 C ATOM 204 CD2 PHE A 17 -0.010 1.402 -1.876 1.00 0.00 C ATOM 205 CE1 PHE A 17 0.667 2.544 -4.294 1.00 0.00 C ATOM 206 CE2 PHE A 17 0.413 2.717 -1.923 1.00 0.00 C ATOM 207 CZ PHE A 17 0.751 3.289 -3.134 1.00 0.00 C ATOM 0 H PHE A 17 -0.353 -3.252 -2.330 1.00 0.00 H new ATOM 0 HA PHE A 17 0.428 -1.671 -4.669 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -1.509 -0.873 -3.505 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -0.743 -1.059 -1.939 1.00 0.00 H new ATOM 0 HD1 PHE A 17 0.178 0.653 -5.152 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -0.274 0.960 -0.927 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.933 2.988 -5.242 1.00 0.00 H new ATOM 0 HE2 PHE A 17 0.479 3.297 -1.014 1.00 0.00 H new ATOM 0 HZ PHE A 17 1.080 4.317 -3.174 1.00 0.00 H new ATOM 217 N THR A 18 2.631 -0.786 -3.922 1.00 0.00 N ATOM 218 CA THR A 18 3.998 -0.426 -3.568 1.00 0.00 C ATOM 219 C THR A 18 4.110 1.061 -3.252 1.00 0.00 C ATOM 220 O THR A 18 3.379 1.881 -3.808 1.00 0.00 O ATOM 221 CB THR A 18 4.982 -0.774 -4.701 1.00 0.00 C ATOM 222 OG1 THR A 18 4.732 -2.102 -5.176 1.00 0.00 O ATOM 223 CG2 THR A 18 6.421 -0.664 -4.220 1.00 0.00 C ATOM 0 H THR A 18 2.342 -0.479 -4.851 1.00 0.00 H new ATOM 0 HA THR A 18 4.258 -1.004 -2.681 1.00 0.00 H new ATOM 0 HB THR A 18 4.832 -0.064 -5.514 1.00 0.00 H new ATOM 0 HG1 THR A 18 5.360 -2.315 -5.897 1.00 0.00 H new ATOM 0 HG21 THR A 18 7.098 -0.914 -5.037 1.00 0.00 H new ATOM 0 HG22 THR A 18 6.616 0.355 -3.886 1.00 0.00 H new ATOM 0 HG23 THR A 18 6.581 -1.354 -3.392 1.00 0.00 H new ATOM 231 N CYS A 19 5.030 1.402 -2.356 1.00 0.00 N ATOM 232 CA CYS A 19 5.238 2.792 -1.965 1.00 0.00 C ATOM 233 C CYS A 19 6.707 3.053 -1.647 1.00 0.00 C ATOM 234 O CYS A 19 7.497 2.120 -1.498 1.00 0.00 O ATOM 235 CB CYS A 19 4.372 3.138 -0.753 1.00 0.00 C ATOM 236 SG CYS A 19 3.899 4.880 -0.658 1.00 0.00 S ATOM 0 H CYS A 19 5.643 0.736 -1.887 1.00 0.00 H new ATOM 0 HA CYS A 19 4.948 3.427 -2.802 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.469 2.528 -0.779 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.912 2.869 0.155 1.00 0.00 H new ATOM 0 HG CYS A 19 4.498 5.438 0.352 1.00 0.00 H new ATOM 242 N LEU A 20 7.067 4.328 -1.547 1.00 0.00 N ATOM 243 CA LEU A 20 8.442 4.713 -1.248 1.00 0.00 C ATOM 244 C LEU A 20 8.532 5.402 0.109 1.00 0.00 C ATOM 245 O LEU A 20 9.414 5.100 0.913 1.00 0.00 O ATOM 246 CB LEU A 20 8.982 5.639 -2.340 1.00 0.00 C ATOM 247 CG LEU A 20 9.646 4.953 -3.534 1.00 0.00 C ATOM 248 CD1 LEU A 20 10.879 4.182 -3.089 1.00 0.00 C ATOM 249 CD2 LEU A 20 8.661 4.029 -4.234 1.00 0.00 C ATOM 0 H LEU A 20 6.426 5.112 -1.669 1.00 0.00 H new ATOM 0 HA LEU A 20 9.048 3.807 -1.215 1.00 0.00 H new ATOM 0 HB2 LEU A 20 8.159 6.251 -2.710 1.00 0.00 H new ATOM 0 HB3 LEU A 20 9.705 6.318 -1.888 1.00 0.00 H new ATOM 0 HG LEU A 20 9.959 5.721 -4.242 1.00 0.00 H new ATOM 0 HD11 LEU A 20 11.338 3.700 -3.952 1.00 0.00 H new ATOM 0 HD12 LEU A 20 11.593 4.869 -2.634 1.00 0.00 H new ATOM 0 HD13 LEU A 20 10.591 3.424 -2.361 1.00 0.00 H new ATOM 0 HD21 LEU A 20 9.151 3.549 -5.081 1.00 0.00 H new ATOM 0 HD22 LEU A 20 8.317 3.267 -3.535 1.00 0.00 H new ATOM 0 HD23 LEU A 20 7.808 4.608 -4.588 1.00 0.00 H new ATOM 261 N SER A 21 7.612 6.328 0.359 1.00 0.00 N ATOM 262 CA SER A 21 7.588 7.061 1.620 1.00 0.00 C ATOM 263 C SER A 21 6.617 6.417 2.604 1.00 0.00 C ATOM 264 O SER A 21 5.686 5.715 2.208 1.00 0.00 O ATOM 265 CB SER A 21 7.195 8.520 1.378 1.00 0.00 C ATOM 266 OG SER A 21 5.803 8.640 1.140 1.00 0.00 O ATOM 0 H SER A 21 6.874 6.589 -0.295 1.00 0.00 H new ATOM 0 HA SER A 21 8.589 7.028 2.051 1.00 0.00 H new ATOM 0 HB2 SER A 21 7.473 9.123 2.243 1.00 0.00 H new ATOM 0 HB3 SER A 21 7.748 8.912 0.525 1.00 0.00 H new ATOM 0 HG SER A 21 5.577 9.582 0.990 1.00 0.00 H new ATOM 272 N LYS A 22 6.840 6.662 3.891 1.00 0.00 N ATOM 273 CA LYS A 22 5.986 6.108 4.935 1.00 0.00 C ATOM 274 C LYS A 22 4.650 6.842 4.991 1.00 0.00 C ATOM 275 O LYS A 22 3.590 6.220 5.043 1.00 0.00 O ATOM 276 CB LYS A 22 6.685 6.195 6.294 1.00 0.00 C ATOM 277 CG LYS A 22 5.833 5.697 7.449 1.00 0.00 C ATOM 278 CD LYS A 22 5.948 4.191 7.617 1.00 0.00 C ATOM 279 CE LYS A 22 7.202 3.810 8.388 1.00 0.00 C ATOM 280 NZ LYS A 22 7.165 2.392 8.842 1.00 0.00 N ATOM 0 H LYS A 22 7.606 7.241 4.236 1.00 0.00 H new ATOM 0 HA LYS A 22 5.796 5.061 4.697 1.00 0.00 H new ATOM 0 HB2 LYS A 22 7.607 5.615 6.257 1.00 0.00 H new ATOM 0 HB3 LYS A 22 6.968 7.231 6.482 1.00 0.00 H new ATOM 0 HG2 LYS A 22 6.142 6.192 8.370 1.00 0.00 H new ATOM 0 HG3 LYS A 22 4.791 5.966 7.276 1.00 0.00 H new ATOM 0 HD2 LYS A 22 5.069 3.814 8.140 1.00 0.00 H new ATOM 0 HD3 LYS A 22 5.964 3.715 6.637 1.00 0.00 H new ATOM 0 HE2 LYS A 22 8.077 3.967 7.758 1.00 0.00 H new ATOM 0 HE3 LYS A 22 7.310 4.465 9.252 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 8.037 2.172 9.363 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 6.344 2.248 9.464 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 7.088 1.765 8.016 1.00 0.00 H new ATOM 294 N GLY A 23 4.708 8.171 4.979 1.00 0.00 N ATOM 295 CA GLY A 23 3.496 8.967 5.028 1.00 0.00 C ATOM 296 C GLY A 23 2.403 8.415 4.135 1.00 0.00 C ATOM 297 O GLY A 23 1.315 8.082 4.606 1.00 0.00 O ATOM 0 H GLY A 23 5.573 8.710 4.936 1.00 0.00 H new ATOM 0 HA2 GLY A 23 3.134 9.010 6.055 1.00 0.00 H new ATOM 0 HA3 GLY A 23 3.724 9.990 4.728 1.00 0.00 H new ATOM 301 N HIS A 24 2.691 8.318 2.840 1.00 0.00 N ATOM 302 CA HIS A 24 1.723 7.802 1.879 1.00 0.00 C ATOM 303 C HIS A 24 1.121 6.487 2.365 1.00 0.00 C ATOM 304 O HIS A 24 -0.097 6.303 2.341 1.00 0.00 O ATOM 305 CB HIS A 24 2.385 7.600 0.515 1.00 0.00 C ATOM 306 CG HIS A 24 2.388 8.831 -0.338 1.00 0.00 C ATOM 307 ND1 HIS A 24 1.244 9.538 -0.641 1.00 0.00 N ATOM 308 CD2 HIS A 24 3.404 9.480 -0.951 1.00 0.00 C ATOM 309 CE1 HIS A 24 1.557 10.569 -1.406 1.00 0.00 C ATOM 310 NE2 HIS A 24 2.862 10.557 -1.609 1.00 0.00 N ATOM 0 H HIS A 24 3.586 8.590 2.433 1.00 0.00 H new ATOM 0 HA HIS A 24 0.921 8.533 1.781 1.00 0.00 H new ATOM 0 HB2 HIS A 24 3.413 7.269 0.665 1.00 0.00 H new ATOM 0 HB3 HIS A 24 1.867 6.801 -0.016 1.00 0.00 H new ATOM 0 HD2 HIS A 24 4.448 9.203 -0.927 1.00 0.00 H new ATOM 0 HE1 HIS A 24 0.863 11.298 -1.799 1.00 0.00 H new ATOM 0 HE2 HIS A 24 3.382 11.237 -2.164 1.00 0.00 H new ATOM 318 N LEU A 25 1.981 5.576 2.806 1.00 0.00 N ATOM 319 CA LEU A 25 1.534 4.277 3.298 1.00 0.00 C ATOM 320 C LEU A 25 0.532 4.441 4.436 1.00 0.00 C ATOM 321 O LEU A 25 -0.332 3.589 4.645 1.00 0.00 O ATOM 322 CB LEU A 25 2.730 3.450 3.772 1.00 0.00 C ATOM 323 CG LEU A 25 2.404 2.232 4.637 1.00 0.00 C ATOM 324 CD1 LEU A 25 1.723 1.155 3.807 1.00 0.00 C ATOM 325 CD2 LEU A 25 3.666 1.687 5.289 1.00 0.00 C ATOM 0 H LEU A 25 2.991 5.712 2.833 1.00 0.00 H new ATOM 0 HA LEU A 25 1.042 3.755 2.477 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.282 3.111 2.895 1.00 0.00 H new ATOM 0 HB3 LEU A 25 3.397 4.103 4.335 1.00 0.00 H new ATOM 0 HG LEU A 25 1.718 2.543 5.425 1.00 0.00 H new ATOM 0 HD11 LEU A 25 1.499 0.296 4.439 1.00 0.00 H new ATOM 0 HD12 LEU A 25 0.797 1.549 3.388 1.00 0.00 H new ATOM 0 HD13 LEU A 25 2.385 0.847 2.998 1.00 0.00 H new ATOM 0 HD21 LEU A 25 3.414 0.821 5.901 1.00 0.00 H new ATOM 0 HD22 LEU A 25 4.376 1.392 4.517 1.00 0.00 H new ATOM 0 HD23 LEU A 25 4.113 2.457 5.918 1.00 0.00 H new ATOM 337 N LYS A 26 0.650 5.544 5.167 1.00 0.00 N ATOM 338 CA LYS A 26 -0.247 5.823 6.282 1.00 0.00 C ATOM 339 C LYS A 26 -1.617 6.267 5.780 1.00 0.00 C ATOM 340 O LYS A 26 -2.631 5.633 6.071 1.00 0.00 O ATOM 341 CB LYS A 26 0.351 6.904 7.186 1.00 0.00 C ATOM 342 CG LYS A 26 1.717 6.543 7.743 1.00 0.00 C ATOM 343 CD LYS A 26 1.603 5.810 9.069 1.00 0.00 C ATOM 344 CE LYS A 26 2.954 5.692 9.759 1.00 0.00 C ATOM 345 NZ LYS A 26 3.352 6.965 10.420 1.00 0.00 N ATOM 0 H LYS A 26 1.359 6.260 5.007 1.00 0.00 H new ATOM 0 HA LYS A 26 -0.370 4.904 6.856 1.00 0.00 H new ATOM 0 HB2 LYS A 26 0.432 7.833 6.622 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -0.332 7.092 8.014 1.00 0.00 H new ATOM 0 HG2 LYS A 26 2.250 5.919 7.026 1.00 0.00 H new ATOM 0 HG3 LYS A 26 2.307 7.449 7.877 1.00 0.00 H new ATOM 0 HD2 LYS A 26 0.906 6.339 9.719 1.00 0.00 H new ATOM 0 HD3 LYS A 26 1.191 4.815 8.902 1.00 0.00 H new ATOM 0 HE2 LYS A 26 2.914 4.894 10.501 1.00 0.00 H new ATOM 0 HE3 LYS A 26 3.712 5.410 9.028 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 4.278 6.844 10.878 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 3.415 7.721 9.708 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 2.642 7.221 11.136 1.00 0.00 H new ATOM 359 N VAL A 27 -1.640 7.359 5.023 1.00 0.00 N ATOM 360 CA VAL A 27 -2.885 7.886 4.478 1.00 0.00 C ATOM 361 C VAL A 27 -3.546 6.878 3.544 1.00 0.00 C ATOM 362 O VAL A 27 -4.738 6.975 3.252 1.00 0.00 O ATOM 363 CB VAL A 27 -2.651 9.202 3.712 1.00 0.00 C ATOM 364 CG1 VAL A 27 -1.929 8.935 2.401 1.00 0.00 C ATOM 365 CG2 VAL A 27 -3.971 9.917 3.468 1.00 0.00 C ATOM 0 H VAL A 27 -0.810 7.896 4.773 1.00 0.00 H new ATOM 0 HA VAL A 27 -3.544 8.080 5.325 1.00 0.00 H new ATOM 0 HB VAL A 27 -2.020 9.850 4.320 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -1.772 9.876 1.874 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -0.965 8.469 2.605 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -2.531 8.269 1.783 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -3.788 10.845 2.926 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -4.628 9.277 2.880 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -4.445 10.143 4.423 1.00 0.00 H new ATOM 375 N HIS A 28 -2.763 5.910 3.078 1.00 0.00 N ATOM 376 CA HIS A 28 -3.273 4.882 2.176 1.00 0.00 C ATOM 377 C HIS A 28 -4.315 4.014 2.876 1.00 0.00 C ATOM 378 O HIS A 28 -5.485 4.002 2.492 1.00 0.00 O ATOM 379 CB HIS A 28 -2.127 4.010 1.664 1.00 0.00 C ATOM 380 CG HIS A 28 -2.577 2.692 1.111 1.00 0.00 C ATOM 381 ND1 HIS A 28 -3.291 2.573 -0.063 1.00 0.00 N ATOM 382 CD2 HIS A 28 -2.411 1.433 1.578 1.00 0.00 C ATOM 383 CE1 HIS A 28 -3.545 1.298 -0.293 1.00 0.00 C ATOM 384 NE2 HIS A 28 -3.021 0.585 0.687 1.00 0.00 N ATOM 0 H HIS A 28 -1.774 5.816 3.309 1.00 0.00 H new ATOM 0 HA HIS A 28 -3.748 5.378 1.330 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -1.586 4.554 0.890 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -1.425 3.832 2.479 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -1.895 1.148 2.483 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -4.089 0.905 -1.139 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -3.063 -0.431 0.769 1.00 0.00 H new ATOM 392 N ILE A 29 -3.882 3.290 3.902 1.00 0.00 N ATOM 393 CA ILE A 29 -4.778 2.421 4.655 1.00 0.00 C ATOM 394 C ILE A 29 -5.917 3.216 5.283 1.00 0.00 C ATOM 395 O ILE A 29 -7.069 2.782 5.273 1.00 0.00 O ATOM 396 CB ILE A 29 -4.026 1.661 5.763 1.00 0.00 C ATOM 397 CG1 ILE A 29 -2.979 0.727 5.151 1.00 0.00 C ATOM 398 CG2 ILE A 29 -5.004 0.876 6.625 1.00 0.00 C ATOM 399 CD1 ILE A 29 -2.040 0.121 6.171 1.00 0.00 C ATOM 0 H ILE A 29 -2.917 3.288 4.231 1.00 0.00 H new ATOM 0 HA ILE A 29 -5.188 1.702 3.946 1.00 0.00 H new ATOM 0 HB ILE A 29 -3.514 2.385 6.396 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.488 -0.075 4.616 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -2.395 1.281 4.416 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -4.457 0.344 7.404 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -5.715 1.562 7.085 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -5.541 0.159 6.005 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -1.325 -0.529 5.666 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -1.504 0.916 6.690 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -2.613 -0.461 6.893 1.00 0.00 H new ATOM 411 N GLU A 30 -5.588 4.383 5.827 1.00 0.00 N ATOM 412 CA GLU A 30 -6.584 5.240 6.458 1.00 0.00 C ATOM 413 C GLU A 30 -7.883 5.246 5.657 1.00 0.00 C ATOM 414 O GLU A 30 -8.969 5.394 6.217 1.00 0.00 O ATOM 415 CB GLU A 30 -6.050 6.667 6.594 1.00 0.00 C ATOM 416 CG GLU A 30 -5.282 6.910 7.883 1.00 0.00 C ATOM 417 CD GLU A 30 -6.186 7.305 9.035 1.00 0.00 C ATOM 418 OE1 GLU A 30 -7.383 6.954 8.998 1.00 0.00 O ATOM 419 OE2 GLU A 30 -5.694 7.966 9.974 1.00 0.00 O ATOM 0 H GLU A 30 -4.639 4.757 5.843 1.00 0.00 H new ATOM 0 HA GLU A 30 -6.791 4.841 7.451 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -5.399 6.885 5.747 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -6.886 7.365 6.542 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -4.733 6.007 8.150 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -4.544 7.695 7.719 1.00 0.00 H new ATOM 426 N ARG A 31 -7.762 5.083 4.344 1.00 0.00 N ATOM 427 CA ARG A 31 -8.925 5.072 3.465 1.00 0.00 C ATOM 428 C ARG A 31 -8.981 3.780 2.654 1.00 0.00 C ATOM 429 O ARG A 31 -9.923 2.997 2.777 1.00 0.00 O ATOM 430 CB ARG A 31 -8.892 6.277 2.523 1.00 0.00 C ATOM 431 CG ARG A 31 -9.050 7.610 3.235 1.00 0.00 C ATOM 432 CD ARG A 31 -8.907 8.777 2.269 1.00 0.00 C ATOM 433 NE ARG A 31 -9.695 9.933 2.689 1.00 0.00 N ATOM 434 CZ ARG A 31 -11.008 10.032 2.512 1.00 0.00 C ATOM 435 NH1 ARG A 31 -11.677 9.048 1.928 1.00 0.00 N ATOM 436 NH2 ARG A 31 -11.654 11.116 2.921 1.00 0.00 N ATOM 0 H ARG A 31 -6.870 4.957 3.865 1.00 0.00 H new ATOM 0 HA ARG A 31 -9.819 5.130 4.086 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -7.948 6.276 1.978 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -9.687 6.172 1.785 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -10.027 7.653 3.717 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -8.301 7.694 4.023 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -7.857 9.061 2.196 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -9.223 8.465 1.274 1.00 0.00 H new ATOM 0 HE ARG A 31 -9.210 10.707 3.143 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -11.184 8.212 1.613 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -12.685 9.126 1.793 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -11.143 11.875 3.372 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -12.662 11.191 2.785 1.00 0.00 H new ATOM 450 N VAL A 32 -7.965 3.564 1.824 1.00 0.00 N ATOM 451 CA VAL A 32 -7.898 2.368 0.993 1.00 0.00 C ATOM 452 C VAL A 32 -8.406 1.145 1.748 1.00 0.00 C ATOM 453 O VAL A 32 -9.209 0.370 1.227 1.00 0.00 O ATOM 454 CB VAL A 32 -6.459 2.099 0.512 1.00 0.00 C ATOM 455 CG1 VAL A 32 -6.396 0.805 -0.285 1.00 0.00 C ATOM 456 CG2 VAL A 32 -5.946 3.269 -0.313 1.00 0.00 C ATOM 0 H VAL A 32 -7.177 4.202 1.709 1.00 0.00 H new ATOM 0 HA VAL A 32 -8.536 2.548 0.127 1.00 0.00 H new ATOM 0 HB VAL A 32 -5.816 1.991 1.386 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -5.372 0.631 -0.617 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -6.720 -0.025 0.343 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -7.051 0.880 -1.153 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -4.928 3.062 -0.644 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -6.589 3.411 -1.182 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -5.953 4.174 0.295 1.00 0.00 H new ATOM 466 N HIS A 33 -7.935 0.978 2.980 1.00 0.00 N ATOM 467 CA HIS A 33 -8.343 -0.151 3.808 1.00 0.00 C ATOM 468 C HIS A 33 -9.106 0.327 5.040 1.00 0.00 C ATOM 469 O HIS A 33 -8.515 0.586 6.088 1.00 0.00 O ATOM 470 CB HIS A 33 -7.121 -0.965 4.235 1.00 0.00 C ATOM 471 CG HIS A 33 -6.365 -1.558 3.086 1.00 0.00 C ATOM 472 ND1 HIS A 33 -6.704 -2.760 2.502 1.00 0.00 N ATOM 473 CD2 HIS A 33 -5.282 -1.105 2.412 1.00 0.00 C ATOM 474 CE1 HIS A 33 -5.861 -3.022 1.519 1.00 0.00 C ATOM 475 NE2 HIS A 33 -4.988 -2.033 1.443 1.00 0.00 N ATOM 0 H HIS A 33 -7.271 1.610 3.427 1.00 0.00 H new ATOM 0 HA HIS A 33 -9.004 -0.784 3.216 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -6.451 -0.325 4.809 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -7.443 -1.767 4.900 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -4.748 -0.185 2.601 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -5.882 -3.896 0.885 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -4.221 -1.969 0.774 1.00 0.00 H new