USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 175 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 163:sc= 0.439 USER MOD Set 1.2: A 18 CYS SG : rot -66:sc= -0.448 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -1.17 K(o=-1.2,f=-2.5) 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 17 GLN : amide:sc= -0.069 K(o=-0.069,f=-1.1) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.0298 USER MOD Single : A 23 SER OG : rot 180:sc= 0 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 GLN : amide:sc= -0.185 X(o=-0.18,f=-0.18) USER MOD Single : A 32 GLN : amide:sc= -0.506 X(o=-0.51,f=-0.34) USER MOD ----------------------------------------------------------------- ATOM 125 N PRO A 12 -1.177 13.696 -4.774 1.00 0.00 N ATOM 126 CA PRO A 12 -0.825 13.263 -3.418 1.00 0.00 C ATOM 127 C PRO A 12 -0.913 11.750 -3.251 1.00 0.00 C ATOM 128 O PRO A 12 0.024 11.113 -2.769 1.00 0.00 O ATOM 129 CB PRO A 12 -1.869 13.959 -2.541 1.00 0.00 C ATOM 130 CG PRO A 12 -3.034 14.180 -3.443 1.00 0.00 C ATOM 131 CD PRO A 12 -2.459 14.418 -4.812 1.00 0.00 C ATOM 0 HA PRO A 12 0.204 13.518 -3.164 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -2.142 13.342 -1.685 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -1.490 14.901 -2.146 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.697 13.315 -3.443 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -3.625 15.035 -3.114 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.113 14.034 -5.595 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.316 15.481 -5.009 1.00 0.00 H new ATOM 139 N TYR A 13 -2.043 11.180 -3.653 1.00 0.00 N ATOM 140 CA TYR A 13 -2.254 9.741 -3.546 1.00 0.00 C ATOM 141 C TYR A 13 -1.725 9.020 -4.782 1.00 0.00 C ATOM 142 O TYR A 13 -1.611 9.607 -5.856 1.00 0.00 O ATOM 143 CB TYR A 13 -3.741 9.435 -3.360 1.00 0.00 C ATOM 144 CG TYR A 13 -4.414 10.308 -2.325 1.00 0.00 C ATOM 145 CD1 TYR A 13 -4.302 10.025 -0.969 1.00 0.00 C ATOM 146 CD2 TYR A 13 -5.162 11.416 -2.703 1.00 0.00 C ATOM 147 CE1 TYR A 13 -4.916 10.819 -0.020 1.00 0.00 C ATOM 148 CE2 TYR A 13 -5.778 12.217 -1.761 1.00 0.00 C ATOM 149 CZ TYR A 13 -5.653 11.914 -0.421 1.00 0.00 C ATOM 150 OH TYR A 13 -6.265 12.709 0.521 1.00 0.00 O ATOM 0 H TYR A 13 -2.827 11.692 -4.056 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.705 9.382 -2.676 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.251 9.559 -4.315 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.855 8.390 -3.071 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.725 9.169 -0.652 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.264 11.655 -3.751 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -4.820 10.584 1.030 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.354 13.076 -2.072 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.743 13.438 0.073 1.00 0.00 H new ATOM 160 N GLY A 14 -1.404 7.740 -4.620 1.00 0.00 N ATOM 161 CA GLY A 14 -0.892 6.957 -5.730 1.00 0.00 C ATOM 162 C GLY A 14 -0.664 5.505 -5.359 1.00 0.00 C ATOM 163 O GLY A 14 -0.445 5.182 -4.191 1.00 0.00 O ATOM 0 H GLY A 14 -1.489 7.231 -3.740 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -1.594 7.010 -6.562 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.046 7.392 -6.075 1.00 0.00 H new ATOM 167 N CYS A 15 -0.715 4.627 -6.354 1.00 0.00 N ATOM 168 CA CYS A 15 -0.515 3.201 -6.128 1.00 0.00 C ATOM 169 C CYS A 15 0.972 2.857 -6.107 1.00 0.00 C ATOM 170 O CYS A 15 1.783 3.523 -6.751 1.00 0.00 O ATOM 171 CB CYS A 15 -1.222 2.386 -7.212 1.00 0.00 C ATOM 172 SG CYS A 15 -1.597 0.670 -6.727 1.00 0.00 S ATOM 0 H CYS A 15 -0.893 4.878 -7.326 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.943 2.950 -5.157 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.152 2.888 -7.480 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.598 2.372 -8.106 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.499 0.181 -7.526 1.00 0.00 H new ATOM 177 N SER A 16 1.322 1.813 -5.363 1.00 0.00 N ATOM 178 CA SER A 16 2.711 1.382 -5.255 1.00 0.00 C ATOM 179 C SER A 16 2.976 0.172 -6.146 1.00 0.00 C ATOM 180 O SER A 16 3.901 0.177 -6.957 1.00 0.00 O ATOM 181 CB SER A 16 3.051 1.045 -3.802 1.00 0.00 C ATOM 182 OG SER A 16 3.314 2.219 -3.053 1.00 0.00 O ATOM 0 H SER A 16 0.663 1.250 -4.826 1.00 0.00 H new ATOM 0 HA SER A 16 3.347 2.202 -5.588 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.223 0.499 -3.349 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.921 0.388 -3.772 1.00 0.00 H new ATOM 0 HG SER A 16 3.527 1.976 -2.128 1.00 0.00 H new ATOM 188 N GLN A 17 2.156 -0.862 -5.987 1.00 0.00 N ATOM 189 CA GLN A 17 2.302 -2.079 -6.776 1.00 0.00 C ATOM 190 C GLN A 17 2.335 -1.761 -8.267 1.00 0.00 C ATOM 191 O GLN A 17 3.119 -2.341 -9.019 1.00 0.00 O ATOM 192 CB GLN A 17 1.156 -3.047 -6.474 1.00 0.00 C ATOM 193 CG GLN A 17 1.122 -3.518 -5.029 1.00 0.00 C ATOM 194 CD GLN A 17 -0.238 -4.048 -4.621 1.00 0.00 C ATOM 195 OE1 GLN A 17 -1.272 -3.526 -5.039 1.00 0.00 O ATOM 196 NE2 GLN A 17 -0.245 -5.091 -3.799 1.00 0.00 N ATOM 0 H GLN A 17 1.385 -0.881 -5.320 1.00 0.00 H new ATOM 0 HA GLN A 17 3.247 -2.548 -6.503 1.00 0.00 H new ATOM 0 HB2 GLN A 17 0.209 -2.562 -6.712 1.00 0.00 H new ATOM 0 HB3 GLN A 17 1.242 -3.915 -7.128 1.00 0.00 H new ATOM 0 HG2 GLN A 17 1.870 -4.299 -4.887 1.00 0.00 H new ATOM 0 HG3 GLN A 17 1.397 -2.691 -4.374 1.00 0.00 H new ATOM 0 HE21 GLN A 17 0.636 -5.492 -3.477 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -1.131 -5.491 -3.490 1.00 0.00 H new ATOM 205 N CYS A 18 1.479 -0.837 -8.689 1.00 0.00 N ATOM 206 CA CYS A 18 1.409 -0.441 -10.090 1.00 0.00 C ATOM 207 C CYS A 18 1.677 1.053 -10.248 1.00 0.00 C ATOM 208 O CYS A 18 1.953 1.751 -9.272 1.00 0.00 O ATOM 209 CB CYS A 18 0.037 -0.788 -10.672 1.00 0.00 C ATOM 210 SG CYS A 18 -1.237 0.480 -10.379 1.00 0.00 S ATOM 0 H CYS A 18 0.823 -0.348 -8.080 1.00 0.00 H new ATOM 0 HA CYS A 18 2.177 -0.990 -10.635 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.139 -0.944 -11.746 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.300 -1.732 -10.243 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.492 0.553 -9.106 1.00 0.00 H new ATOM 215 N ALA A 19 1.593 1.537 -11.483 1.00 0.00 N ATOM 216 CA ALA A 19 1.824 2.947 -11.768 1.00 0.00 C ATOM 217 C ALA A 19 0.517 3.663 -12.092 1.00 0.00 C ATOM 218 O ALA A 19 0.115 3.749 -13.253 1.00 0.00 O ATOM 219 CB ALA A 19 2.810 3.099 -12.917 1.00 0.00 C ATOM 0 H ALA A 19 1.367 0.973 -12.302 1.00 0.00 H new ATOM 0 HA ALA A 19 2.249 3.407 -10.876 1.00 0.00 H new ATOM 0 HB1 ALA A 19 2.973 4.158 -13.119 1.00 0.00 H new ATOM 0 HB2 ALA A 19 3.757 2.631 -12.648 1.00 0.00 H new ATOM 0 HB3 ALA A 19 2.407 2.618 -13.808 1.00 0.00 H new ATOM 225 N LYS A 20 -0.144 4.175 -11.060 1.00 0.00 N ATOM 226 CA LYS A 20 -1.406 4.884 -11.234 1.00 0.00 C ATOM 227 C LYS A 20 -1.650 5.851 -10.080 1.00 0.00 C ATOM 228 O LYS A 20 -1.893 5.434 -8.947 1.00 0.00 O ATOM 229 CB LYS A 20 -2.564 3.889 -11.333 1.00 0.00 C ATOM 230 CG LYS A 20 -2.415 2.893 -12.470 1.00 0.00 C ATOM 231 CD LYS A 20 -3.660 2.036 -12.628 1.00 0.00 C ATOM 232 CE LYS A 20 -3.747 1.430 -14.020 1.00 0.00 C ATOM 233 NZ LYS A 20 -5.071 0.794 -14.266 1.00 0.00 N ATOM 0 H LYS A 20 0.174 4.112 -10.093 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.348 5.457 -12.159 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.645 3.344 -10.392 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.495 4.440 -11.464 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.220 3.427 -13.400 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.553 2.253 -12.283 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -3.652 1.240 -11.883 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.546 2.641 -12.438 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -3.573 2.206 -14.765 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.959 0.687 -14.143 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -5.091 0.393 -15.225 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -5.227 0.037 -13.571 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -5.822 1.508 -14.174 1.00 0.00 H new ATOM 247 N THR A 21 -1.586 7.146 -10.375 1.00 0.00 N ATOM 248 CA THR A 21 -1.800 8.172 -9.363 1.00 0.00 C ATOM 249 C THR A 21 -3.278 8.526 -9.243 1.00 0.00 C ATOM 250 O THR A 21 -4.037 8.399 -10.204 1.00 0.00 O ATOM 251 CB THR A 21 -1.002 9.450 -9.681 1.00 0.00 C ATOM 252 OG1 THR A 21 -1.068 9.733 -11.083 1.00 0.00 O ATOM 253 CG2 THR A 21 0.451 9.300 -9.256 1.00 0.00 C ATOM 0 H THR A 21 -1.387 7.509 -11.307 1.00 0.00 H new ATOM 0 HA THR A 21 -1.450 7.760 -8.417 1.00 0.00 H new ATOM 0 HB THR A 21 -1.444 10.276 -9.124 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.559 10.548 -11.276 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.995 10.215 -9.491 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.499 9.114 -8.183 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.902 8.463 -9.790 1.00 0.00 H new ATOM 261 N PHE A 22 -3.681 8.972 -8.058 1.00 0.00 N ATOM 262 CA PHE A 22 -5.070 9.344 -7.813 1.00 0.00 C ATOM 263 C PHE A 22 -5.155 10.708 -7.133 1.00 0.00 C ATOM 264 O PHE A 22 -4.298 11.066 -6.325 1.00 0.00 O ATOM 265 CB PHE A 22 -5.759 8.287 -6.948 1.00 0.00 C ATOM 266 CG PHE A 22 -5.679 6.900 -7.519 1.00 0.00 C ATOM 267 CD1 PHE A 22 -6.650 6.440 -8.393 1.00 0.00 C ATOM 268 CD2 PHE A 22 -4.633 6.057 -7.182 1.00 0.00 C ATOM 269 CE1 PHE A 22 -6.580 5.164 -8.921 1.00 0.00 C ATOM 270 CE2 PHE A 22 -4.557 4.781 -7.707 1.00 0.00 C ATOM 271 CZ PHE A 22 -5.532 4.334 -8.577 1.00 0.00 C ATOM 0 H PHE A 22 -3.066 9.085 -7.252 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.579 9.404 -8.775 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.307 8.290 -5.956 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -6.807 8.559 -6.821 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -7.472 7.086 -8.665 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.868 6.401 -6.501 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -7.344 4.817 -9.601 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -3.736 4.134 -7.437 1.00 0.00 H new ATOM 0 HZ PHE A 22 -5.475 3.337 -8.988 1.00 0.00 H new ATOM 281 N SER A 23 -6.195 11.465 -7.468 1.00 0.00 N ATOM 282 CA SER A 23 -6.391 12.792 -6.894 1.00 0.00 C ATOM 283 C SER A 23 -7.090 12.700 -5.541 1.00 0.00 C ATOM 284 O SER A 23 -6.730 13.402 -4.595 1.00 0.00 O ATOM 285 CB SER A 23 -7.209 13.666 -7.846 1.00 0.00 C ATOM 286 OG SER A 23 -7.065 15.040 -7.528 1.00 0.00 O ATOM 0 H SER A 23 -6.915 11.183 -8.133 1.00 0.00 H new ATOM 0 HA SER A 23 -5.411 13.247 -6.747 1.00 0.00 H new ATOM 0 HB2 SER A 23 -6.887 13.491 -8.873 1.00 0.00 H new ATOM 0 HB3 SER A 23 -8.261 13.385 -7.790 1.00 0.00 H new ATOM 0 HG SER A 23 -7.596 15.578 -8.152 1.00 0.00 H new ATOM 292 N LEU A 24 -8.091 11.831 -5.457 1.00 0.00 N ATOM 293 CA LEU A 24 -8.842 11.646 -4.220 1.00 0.00 C ATOM 294 C LEU A 24 -8.562 10.275 -3.613 1.00 0.00 C ATOM 295 O LEU A 24 -8.583 9.260 -4.308 1.00 0.00 O ATOM 296 CB LEU A 24 -10.340 11.804 -4.482 1.00 0.00 C ATOM 297 CG LEU A 24 -10.798 13.185 -4.955 1.00 0.00 C ATOM 298 CD1 LEU A 24 -12.156 13.094 -5.633 1.00 0.00 C ATOM 299 CD2 LEU A 24 -10.847 14.159 -3.787 1.00 0.00 C ATOM 0 H LEU A 24 -8.402 11.243 -6.231 1.00 0.00 H new ATOM 0 HA LEU A 24 -8.521 12.409 -3.511 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -10.637 11.069 -5.230 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -10.876 11.560 -3.565 1.00 0.00 H new ATOM 0 HG LEU A 24 -10.076 13.557 -5.682 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -12.465 14.086 -5.963 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -12.089 12.430 -6.495 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -12.889 12.701 -4.928 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -11.175 15.136 -4.142 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -11.547 13.792 -3.036 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -9.855 14.248 -3.345 1.00 0.00 H new ATOM 311 N LYS A 25 -8.301 10.254 -2.310 1.00 0.00 N ATOM 312 CA LYS A 25 -8.020 9.008 -1.607 1.00 0.00 C ATOM 313 C LYS A 25 -9.050 7.940 -1.959 1.00 0.00 C ATOM 314 O LYS A 25 -8.702 6.782 -2.193 1.00 0.00 O ATOM 315 CB LYS A 25 -8.010 9.243 -0.094 1.00 0.00 C ATOM 316 CG LYS A 25 -9.327 9.773 0.447 1.00 0.00 C ATOM 317 CD LYS A 25 -9.125 10.565 1.728 1.00 0.00 C ATOM 318 CE LYS A 25 -8.766 9.656 2.894 1.00 0.00 C ATOM 319 NZ LYS A 25 -8.398 10.432 4.110 1.00 0.00 N ATOM 0 H LYS A 25 -8.278 11.086 -1.720 1.00 0.00 H new ATOM 0 HA LYS A 25 -7.037 8.657 -1.921 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.770 8.306 0.409 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.216 9.948 0.151 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.801 10.407 -0.303 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -10.005 8.941 0.636 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -8.334 11.300 1.582 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -10.035 11.118 1.963 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -9.611 9.005 3.120 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -7.934 9.011 2.609 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -8.160 9.776 4.881 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -7.576 11.034 3.902 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -9.200 11.028 4.397 1.00 0.00 H new ATOM 333 N SER A 26 -10.318 8.336 -1.996 1.00 0.00 N ATOM 334 CA SER A 26 -11.399 7.412 -2.318 1.00 0.00 C ATOM 335 C SER A 26 -11.027 6.536 -3.511 1.00 0.00 C ATOM 336 O SER A 26 -11.099 5.310 -3.440 1.00 0.00 O ATOM 337 CB SER A 26 -12.686 8.183 -2.618 1.00 0.00 C ATOM 338 OG SER A 26 -13.386 8.490 -1.425 1.00 0.00 O ATOM 0 H SER A 26 -10.622 9.291 -1.807 1.00 0.00 H new ATOM 0 HA SER A 26 -11.563 6.768 -1.454 1.00 0.00 H new ATOM 0 HB2 SER A 26 -12.447 9.104 -3.150 1.00 0.00 H new ATOM 0 HB3 SER A 26 -13.323 7.591 -3.275 1.00 0.00 H new ATOM 0 HG SER A 26 -14.204 8.984 -1.643 1.00 0.00 H new ATOM 344 N GLN A 27 -10.631 7.177 -4.607 1.00 0.00 N ATOM 345 CA GLN A 27 -10.250 6.457 -5.816 1.00 0.00 C ATOM 346 C GLN A 27 -9.210 5.385 -5.506 1.00 0.00 C ATOM 347 O GLN A 27 -9.372 4.222 -5.879 1.00 0.00 O ATOM 348 CB GLN A 27 -9.701 7.429 -6.862 1.00 0.00 C ATOM 349 CG GLN A 27 -10.691 8.508 -7.268 1.00 0.00 C ATOM 350 CD GLN A 27 -12.010 7.938 -7.752 1.00 0.00 C ATOM 351 OE1 GLN A 27 -12.095 7.381 -8.847 1.00 0.00 O ATOM 352 NE2 GLN A 27 -13.048 8.073 -6.935 1.00 0.00 N ATOM 0 H GLN A 27 -10.566 8.192 -4.682 1.00 0.00 H new ATOM 0 HA GLN A 27 -11.140 5.970 -6.214 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -8.801 7.902 -6.469 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -9.405 6.867 -7.748 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -10.874 9.166 -6.419 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -10.253 9.120 -8.057 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -12.932 8.542 -6.037 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -13.961 7.708 -7.206 1.00 0.00 H new ATOM 361 N LEU A 28 -8.143 5.783 -4.822 1.00 0.00 N ATOM 362 CA LEU A 28 -7.076 4.855 -4.461 1.00 0.00 C ATOM 363 C LEU A 28 -7.614 3.710 -3.610 1.00 0.00 C ATOM 364 O LEU A 28 -7.330 2.541 -3.874 1.00 0.00 O ATOM 365 CB LEU A 28 -5.968 5.591 -3.706 1.00 0.00 C ATOM 366 CG LEU A 28 -4.956 4.710 -2.973 1.00 0.00 C ATOM 367 CD1 LEU A 28 -4.061 3.986 -3.967 1.00 0.00 C ATOM 368 CD2 LEU A 28 -4.122 5.542 -2.011 1.00 0.00 C ATOM 0 H LEU A 28 -7.993 6.741 -4.506 1.00 0.00 H new ATOM 0 HA LEU A 28 -6.665 4.437 -5.380 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.427 6.218 -4.415 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.432 6.258 -2.980 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.503 3.964 -2.396 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.347 3.364 -3.428 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.671 3.358 -4.616 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.522 4.716 -4.571 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.407 4.898 -1.498 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.585 6.311 -2.566 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.776 6.014 -1.278 1.00 0.00 H new ATOM 380 N ILE A 29 -8.394 4.053 -2.590 1.00 0.00 N ATOM 381 CA ILE A 29 -8.974 3.053 -1.703 1.00 0.00 C ATOM 382 C ILE A 29 -9.642 1.935 -2.496 1.00 0.00 C ATOM 383 O ILE A 29 -9.366 0.755 -2.279 1.00 0.00 O ATOM 384 CB ILE A 29 -10.009 3.680 -0.749 1.00 0.00 C ATOM 385 CG1 ILE A 29 -9.347 4.744 0.129 1.00 0.00 C ATOM 386 CG2 ILE A 29 -10.657 2.604 0.110 1.00 0.00 C ATOM 387 CD1 ILE A 29 -10.335 5.670 0.804 1.00 0.00 C ATOM 0 H ILE A 29 -8.639 5.016 -2.358 1.00 0.00 H new ATOM 0 HA ILE A 29 -8.154 2.638 -1.116 1.00 0.00 H new ATOM 0 HB ILE A 29 -10.786 4.160 -1.344 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -8.744 4.251 0.891 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -8.666 5.336 -0.482 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -11.386 3.062 0.779 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -11.158 1.879 -0.531 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -9.892 2.099 0.699 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -9.796 6.398 1.410 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -10.921 6.191 0.047 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -11.001 5.089 1.442 1.00 0.00 H new ATOM 399 N VAL A 30 -10.521 2.315 -3.418 1.00 0.00 N ATOM 400 CA VAL A 30 -11.226 1.345 -4.247 1.00 0.00 C ATOM 401 C VAL A 30 -10.260 0.595 -5.159 1.00 0.00 C ATOM 402 O VAL A 30 -10.376 -0.617 -5.341 1.00 0.00 O ATOM 403 CB VAL A 30 -12.306 2.024 -5.110 1.00 0.00 C ATOM 404 CG1 VAL A 30 -13.012 1.000 -5.987 1.00 0.00 C ATOM 405 CG2 VAL A 30 -13.304 2.762 -4.230 1.00 0.00 C ATOM 0 H VAL A 30 -10.762 3.288 -3.609 1.00 0.00 H new ATOM 0 HA VAL A 30 -11.704 0.638 -3.569 1.00 0.00 H new ATOM 0 HB VAL A 30 -11.821 2.752 -5.761 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -13.771 1.499 -6.589 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -12.286 0.520 -6.643 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -13.485 0.246 -5.358 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -14.060 3.236 -4.856 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -13.784 2.055 -3.553 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -12.784 3.524 -3.650 1.00 0.00 H new ATOM 415 N HIS A 31 -9.306 1.325 -5.729 1.00 0.00 N ATOM 416 CA HIS A 31 -8.319 0.728 -6.621 1.00 0.00 C ATOM 417 C HIS A 31 -7.545 -0.379 -5.912 1.00 0.00 C ATOM 418 O HIS A 31 -7.317 -1.448 -6.478 1.00 0.00 O ATOM 419 CB HIS A 31 -7.351 1.796 -7.131 1.00 0.00 C ATOM 420 CG HIS A 31 -6.288 1.257 -8.038 1.00 0.00 C ATOM 421 ND1 HIS A 31 -6.520 0.924 -9.356 1.00 0.00 N ATOM 422 CD2 HIS A 31 -4.979 0.995 -7.811 1.00 0.00 C ATOM 423 CE1 HIS A 31 -5.402 0.479 -9.899 1.00 0.00 C ATOM 424 NE2 HIS A 31 -4.451 0.513 -8.983 1.00 0.00 N ATOM 0 H HIS A 31 -9.196 2.329 -5.589 1.00 0.00 H new ATOM 0 HA HIS A 31 -8.848 0.292 -7.468 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -7.916 2.563 -7.662 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -6.877 2.282 -6.278 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -4.449 1.139 -6.881 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -5.285 0.144 -10.919 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -3.482 0.228 -9.124 1.00 0.00 H new ATOM 432 N GLN A 32 -7.144 -0.115 -4.673 1.00 0.00 N ATOM 433 CA GLN A 32 -6.395 -1.090 -3.889 1.00 0.00 C ATOM 434 C GLN A 32 -7.055 -2.463 -3.953 1.00 0.00 C ATOM 435 O GLN A 32 -6.392 -3.489 -3.802 1.00 0.00 O ATOM 436 CB GLN A 32 -6.286 -0.630 -2.434 1.00 0.00 C ATOM 437 CG GLN A 32 -5.228 0.438 -2.211 1.00 0.00 C ATOM 438 CD GLN A 32 -4.953 0.689 -0.741 1.00 0.00 C ATOM 439 OE1 GLN A 32 -4.803 -0.248 0.043 1.00 0.00 O ATOM 440 NE2 GLN A 32 -4.886 1.959 -0.360 1.00 0.00 N ATOM 0 H GLN A 32 -7.325 0.765 -4.190 1.00 0.00 H new ATOM 0 HA GLN A 32 -5.394 -1.169 -4.314 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -7.253 -0.245 -2.110 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -6.059 -1.491 -1.805 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -4.303 0.137 -2.703 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -5.551 1.367 -2.680 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -5.017 2.704 -1.044 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -4.704 2.189 0.617 1.00 0.00 H new ATOM 449 N ARG A 33 -8.365 -2.475 -4.178 1.00 0.00 N ATOM 450 CA ARG A 33 -9.115 -3.722 -4.260 1.00 0.00 C ATOM 451 C ARG A 33 -9.072 -4.290 -5.675 1.00 0.00 C ATOM 452 O ARG A 33 -10.082 -4.764 -6.196 1.00 0.00 O ATOM 453 CB ARG A 33 -10.567 -3.498 -3.833 1.00 0.00 C ATOM 454 CG ARG A 33 -10.709 -2.922 -2.434 1.00 0.00 C ATOM 455 CD ARG A 33 -12.102 -2.360 -2.201 1.00 0.00 C ATOM 456 NE ARG A 33 -13.064 -3.404 -1.857 1.00 0.00 N ATOM 457 CZ ARG A 33 -14.377 -3.210 -1.817 1.00 0.00 C ATOM 458 NH1 ARG A 33 -14.883 -2.017 -2.099 1.00 0.00 N ATOM 459 NH2 ARG A 33 -15.188 -4.210 -1.495 1.00 0.00 N ATOM 0 H ARG A 33 -8.929 -1.635 -4.307 1.00 0.00 H new ATOM 0 HA ARG A 33 -8.651 -4.441 -3.584 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -11.046 -2.825 -4.544 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -11.102 -4.447 -3.882 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -10.501 -3.698 -1.697 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -9.969 -2.135 -2.287 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -12.066 -1.622 -1.399 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -12.437 -1.840 -3.098 1.00 0.00 H new ATOM 0 HE ARG A 33 -12.707 -4.334 -1.635 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -14.263 -1.246 -2.347 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -15.892 -1.871 -2.068 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -14.803 -5.129 -1.278 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -16.196 -4.059 -1.465 1.00 0.00 H new