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 15 CYS SG : rot 140:sc= -0.814 USER MOD Set 1.2: A 18 CYS SG : rot -44:sc= 0.29 USER MOD Set 1.3: A 31 HIS : no HD1:sc= 0.223 K(o=-3.2,f=-10!) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -2.93! C(o=-3.2!,f=-8.9!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 CYS SG : rot 180:sc= 0.068 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= -0.064 USER MOD Single : A 25 LYS NZ :NH3+ 162:sc= 0 (180deg=-0.204) USER MOD Single : A 27 GLN : amide:sc= -0.136 K(o=-0.14,f=-2.2!) USER MOD Single : A 30 SER OG : rot -51:sc= 0.63 USER MOD Single : A 32 GLN : amide:sc= -1.89! X(o=-1.9!,f=-1.8) USER MOD Single : A 33 LYS NZ :NH3+ -148:sc= -0.247 (180deg=-1.59!) USER MOD Single : A 34 THR OG1 : rot -55:sc= 0.115 USER MOD ----------------------------------------------------------------- ATOM 130 N TYR A 13 3.294 -6.969 0.611 1.00 0.00 N ATOM 131 CA TYR A 13 2.587 -5.784 1.080 1.00 0.00 C ATOM 132 C TYR A 13 3.398 -5.050 2.143 1.00 0.00 C ATOM 133 O TYR A 13 3.564 -5.541 3.260 1.00 0.00 O ATOM 134 CB TYR A 13 1.218 -6.169 1.642 1.00 0.00 C ATOM 135 CG TYR A 13 0.508 -7.232 0.833 1.00 0.00 C ATOM 136 CD1 TYR A 13 -0.099 -6.921 -0.378 1.00 0.00 C ATOM 137 CD2 TYR A 13 0.446 -8.546 1.279 1.00 0.00 C ATOM 138 CE1 TYR A 13 -0.749 -7.888 -1.119 1.00 0.00 C ATOM 139 CE2 TYR A 13 -0.201 -9.520 0.543 1.00 0.00 C ATOM 140 CZ TYR A 13 -0.797 -9.186 -0.655 1.00 0.00 C ATOM 141 OH TYR A 13 -1.442 -10.153 -1.392 1.00 0.00 O ATOM 0 HA TYR A 13 2.448 -5.116 0.230 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.342 -6.525 2.665 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.590 -5.279 1.688 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -0.062 -5.906 -0.746 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.911 -8.811 2.217 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.217 -7.629 -2.057 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.240 -10.537 0.904 1.00 0.00 H new ATOM 0 HH TYR A 13 -1.383 -11.013 -0.926 1.00 0.00 H new ATOM 151 N GLU A 14 3.900 -3.872 1.788 1.00 0.00 N ATOM 152 CA GLU A 14 4.694 -3.070 2.712 1.00 0.00 C ATOM 153 C GLU A 14 4.291 -1.600 2.641 1.00 0.00 C ATOM 154 O GLU A 14 4.418 -0.959 1.597 1.00 0.00 O ATOM 155 CB GLU A 14 6.184 -3.218 2.399 1.00 0.00 C ATOM 156 CG GLU A 14 7.085 -2.445 3.348 1.00 0.00 C ATOM 157 CD GLU A 14 8.533 -2.888 3.268 1.00 0.00 C ATOM 158 OE1 GLU A 14 8.797 -3.947 2.661 1.00 0.00 O ATOM 159 OE2 GLU A 14 9.401 -2.176 3.814 1.00 0.00 O ATOM 0 H GLU A 14 3.771 -3.452 0.868 1.00 0.00 H new ATOM 0 HA GLU A 14 4.505 -3.432 3.723 1.00 0.00 H new ATOM 0 HB2 GLU A 14 6.451 -4.274 2.437 1.00 0.00 H new ATOM 0 HB3 GLU A 14 6.368 -2.879 1.380 1.00 0.00 H new ATOM 0 HG2 GLU A 14 7.021 -1.381 3.118 1.00 0.00 H new ATOM 0 HG3 GLU A 14 6.726 -2.573 4.369 1.00 0.00 H new ATOM 166 N CYS A 15 3.804 -1.071 3.758 1.00 0.00 N ATOM 167 CA CYS A 15 3.381 0.322 3.825 1.00 0.00 C ATOM 168 C CYS A 15 4.584 1.259 3.768 1.00 0.00 C ATOM 169 O CYS A 15 5.613 1.005 4.395 1.00 0.00 O ATOM 170 CB CYS A 15 2.584 0.575 5.106 1.00 0.00 C ATOM 171 SG CYS A 15 2.087 2.311 5.342 1.00 0.00 S ATOM 0 H CYS A 15 3.692 -1.587 4.631 1.00 0.00 H new ATOM 0 HA CYS A 15 2.744 0.523 2.964 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.690 -0.049 5.094 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.182 0.260 5.961 1.00 0.00 H new ATOM 0 HG CYS A 15 0.876 2.356 5.813 1.00 0.00 H new ATOM 176 N CYS A 16 4.448 2.344 3.013 1.00 0.00 N ATOM 177 CA CYS A 16 5.522 3.320 2.873 1.00 0.00 C ATOM 178 C CYS A 16 5.224 4.577 3.686 1.00 0.00 C ATOM 179 O CYS A 16 6.128 5.348 4.006 1.00 0.00 O ATOM 180 CB CYS A 16 5.719 3.685 1.401 1.00 0.00 C ATOM 181 SG CYS A 16 4.179 4.126 0.532 1.00 0.00 S ATOM 0 H CYS A 16 3.603 2.570 2.488 1.00 0.00 H new ATOM 0 HA CYS A 16 6.439 2.871 3.254 1.00 0.00 H new ATOM 0 HB2 CYS A 16 6.413 4.523 1.335 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.185 2.844 0.888 1.00 0.00 H new ATOM 0 HG CYS A 16 4.448 4.421 -0.705 1.00 0.00 H new ATOM 186 N GLU A 17 3.952 4.774 4.015 1.00 0.00 N ATOM 187 CA GLU A 17 3.535 5.937 4.790 1.00 0.00 C ATOM 188 C GLU A 17 4.253 5.980 6.136 1.00 0.00 C ATOM 189 O GLU A 17 4.725 7.032 6.568 1.00 0.00 O ATOM 190 CB GLU A 17 2.021 5.917 5.007 1.00 0.00 C ATOM 191 CG GLU A 17 1.232 6.492 3.843 1.00 0.00 C ATOM 192 CD GLU A 17 1.624 7.921 3.521 1.00 0.00 C ATOM 193 OE1 GLU A 17 1.608 8.762 4.444 1.00 0.00 O ATOM 194 OE2 GLU A 17 1.946 8.199 2.347 1.00 0.00 O ATOM 0 H GLU A 17 3.192 4.144 3.757 1.00 0.00 H new ATOM 0 HA GLU A 17 3.802 6.831 4.227 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.701 4.890 5.180 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.784 6.481 5.909 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.387 5.870 2.962 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.168 6.455 4.077 1.00 0.00 H new ATOM 201 N CYS A 18 4.331 4.828 6.795 1.00 0.00 N ATOM 202 CA CYS A 18 4.989 4.732 8.092 1.00 0.00 C ATOM 203 C CYS A 18 6.087 3.673 8.068 1.00 0.00 C ATOM 204 O CYS A 18 7.193 3.898 8.556 1.00 0.00 O ATOM 205 CB CYS A 18 3.968 4.400 9.182 1.00 0.00 C ATOM 206 SG CYS A 18 3.123 2.803 8.947 1.00 0.00 S ATOM 0 H CYS A 18 3.946 3.948 6.451 1.00 0.00 H new ATOM 0 HA CYS A 18 5.445 5.697 8.313 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.473 4.393 10.148 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.221 5.193 9.219 1.00 0.00 H new ATOM 0 HG CYS A 18 2.782 2.672 7.699 1.00 0.00 H new ATOM 211 N GLY A 19 5.772 2.515 7.495 1.00 0.00 N ATOM 212 CA GLY A 19 6.741 1.437 7.417 1.00 0.00 C ATOM 213 C GLY A 19 6.289 0.196 8.161 1.00 0.00 C ATOM 214 O GLY A 19 6.836 -0.142 9.211 1.00 0.00 O ATOM 0 H GLY A 19 4.863 2.304 7.083 1.00 0.00 H new ATOM 0 HA2 GLY A 19 6.917 1.186 6.371 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.692 1.777 7.828 1.00 0.00 H new ATOM 218 N LYS A 20 5.286 -0.485 7.617 1.00 0.00 N ATOM 219 CA LYS A 20 4.760 -1.696 8.235 1.00 0.00 C ATOM 220 C LYS A 20 4.390 -2.731 7.177 1.00 0.00 C ATOM 221 O LYS A 20 3.720 -2.415 6.194 1.00 0.00 O ATOM 222 CB LYS A 20 3.534 -1.365 9.091 1.00 0.00 C ATOM 223 CG LYS A 20 3.878 -0.959 10.513 1.00 0.00 C ATOM 224 CD LYS A 20 2.653 -0.988 11.412 1.00 0.00 C ATOM 225 CE LYS A 20 2.327 -2.404 11.863 1.00 0.00 C ATOM 226 NZ LYS A 20 1.446 -2.415 13.063 1.00 0.00 N ATOM 0 H LYS A 20 4.821 -0.219 6.749 1.00 0.00 H new ATOM 0 HA LYS A 20 5.538 -2.116 8.872 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.977 -0.557 8.616 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.876 -2.233 9.119 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.638 -1.631 10.911 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.307 0.043 10.513 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.825 -0.358 12.284 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.799 -0.569 10.879 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.839 -2.941 11.049 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.252 -2.936 12.087 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.247 -3.398 13.339 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.922 -1.925 13.847 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.553 -1.930 12.842 1.00 0.00 H new ATOM 240 N VAL A 21 4.830 -3.967 7.386 1.00 0.00 N ATOM 241 CA VAL A 21 4.543 -5.049 6.451 1.00 0.00 C ATOM 242 C VAL A 21 3.300 -5.824 6.873 1.00 0.00 C ATOM 243 O VAL A 21 2.893 -5.782 8.034 1.00 0.00 O ATOM 244 CB VAL A 21 5.730 -6.024 6.340 1.00 0.00 C ATOM 245 CG1 VAL A 21 5.481 -7.044 5.239 1.00 0.00 C ATOM 246 CG2 VAL A 21 7.023 -5.263 6.091 1.00 0.00 C ATOM 0 H VAL A 21 5.387 -4.245 8.194 1.00 0.00 H new ATOM 0 HA VAL A 21 4.368 -4.589 5.478 1.00 0.00 H new ATOM 0 HB VAL A 21 5.828 -6.560 7.284 1.00 0.00 H new ATOM 0 HG11 VAL A 21 6.330 -7.725 5.175 1.00 0.00 H new ATOM 0 HG12 VAL A 21 4.578 -7.611 5.465 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.357 -6.528 4.287 1.00 0.00 H new ATOM 0 HG21 VAL A 21 7.851 -5.968 6.015 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.940 -4.699 5.162 1.00 0.00 H new ATOM 0 HG23 VAL A 21 7.206 -4.576 6.917 1.00 0.00 H new ATOM 256 N PHE A 22 2.700 -6.532 5.922 1.00 0.00 N ATOM 257 CA PHE A 22 1.502 -7.318 6.194 1.00 0.00 C ATOM 258 C PHE A 22 1.561 -8.665 5.480 1.00 0.00 C ATOM 259 O PHE A 22 2.282 -8.827 4.495 1.00 0.00 O ATOM 260 CB PHE A 22 0.253 -6.550 5.757 1.00 0.00 C ATOM 261 CG PHE A 22 0.074 -5.241 6.470 1.00 0.00 C ATOM 262 CD1 PHE A 22 0.869 -4.151 6.155 1.00 0.00 C ATOM 263 CD2 PHE A 22 -0.891 -5.099 7.454 1.00 0.00 C ATOM 264 CE1 PHE A 22 0.707 -2.945 6.810 1.00 0.00 C ATOM 265 CE2 PHE A 22 -1.058 -3.895 8.113 1.00 0.00 C ATOM 266 CZ PHE A 22 -0.259 -2.817 7.790 1.00 0.00 C ATOM 0 H PHE A 22 3.024 -6.578 4.956 1.00 0.00 H new ATOM 0 HA PHE A 22 1.452 -7.498 7.268 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.307 -6.366 4.684 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.625 -7.172 5.930 1.00 0.00 H new ATOM 0 HD1 PHE A 22 1.624 -4.245 5.389 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.520 -5.939 7.709 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.335 -2.103 6.556 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.813 -3.798 8.879 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.388 -1.875 8.302 1.00 0.00 H new ATOM 276 N SER A 23 0.797 -9.629 5.984 1.00 0.00 N ATOM 277 CA SER A 23 0.765 -10.964 5.398 1.00 0.00 C ATOM 278 C SER A 23 -0.218 -11.022 4.233 1.00 0.00 C ATOM 279 O SER A 23 0.090 -11.567 3.172 1.00 0.00 O ATOM 280 CB SER A 23 0.381 -12.000 6.456 1.00 0.00 C ATOM 281 OG SER A 23 -0.934 -11.777 6.935 1.00 0.00 O ATOM 0 H SER A 23 0.192 -9.510 6.797 1.00 0.00 H new ATOM 0 HA SER A 23 1.762 -11.193 5.022 1.00 0.00 H new ATOM 0 HB2 SER A 23 0.452 -13.001 6.031 1.00 0.00 H new ATOM 0 HB3 SER A 23 1.086 -11.955 7.286 1.00 0.00 H new ATOM 0 HG SER A 23 -1.156 -12.453 7.609 1.00 0.00 H new ATOM 287 N ARG A 24 -1.404 -10.457 4.439 1.00 0.00 N ATOM 288 CA ARG A 24 -2.434 -10.446 3.407 1.00 0.00 C ATOM 289 C ARG A 24 -2.893 -9.020 3.114 1.00 0.00 C ATOM 290 O ARG A 24 -3.166 -8.243 4.029 1.00 0.00 O ATOM 291 CB ARG A 24 -3.628 -11.299 3.839 1.00 0.00 C ATOM 292 CG ARG A 24 -3.266 -12.744 4.140 1.00 0.00 C ATOM 293 CD ARG A 24 -4.374 -13.446 4.910 1.00 0.00 C ATOM 294 NE ARG A 24 -3.899 -14.661 5.568 1.00 0.00 N ATOM 295 CZ ARG A 24 -3.710 -15.813 4.935 1.00 0.00 C ATOM 296 NH1 ARG A 24 -3.955 -15.908 3.636 1.00 0.00 N ATOM 297 NH2 ARG A 24 -3.275 -16.875 5.603 1.00 0.00 N ATOM 0 H ARG A 24 -1.675 -10.001 5.310 1.00 0.00 H new ATOM 0 HA ARG A 24 -2.007 -10.867 2.497 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -4.080 -10.854 4.726 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -4.382 -11.278 3.052 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -3.077 -13.275 3.207 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -2.343 -12.776 4.718 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -4.783 -12.766 5.657 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -5.186 -13.697 4.228 1.00 0.00 H new ATOM 0 HE ARG A 24 -3.702 -14.622 6.568 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -4.290 -15.095 3.119 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -3.809 -16.794 3.153 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -3.086 -16.806 6.603 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -3.130 -17.760 5.116 1.00 0.00 H new ATOM 311 N LYS A 25 -2.977 -8.683 1.831 1.00 0.00 N ATOM 312 CA LYS A 25 -3.403 -7.352 1.415 1.00 0.00 C ATOM 313 C LYS A 25 -4.504 -6.824 2.329 1.00 0.00 C ATOM 314 O LYS A 25 -4.441 -5.688 2.800 1.00 0.00 O ATOM 315 CB LYS A 25 -3.898 -7.382 -0.032 1.00 0.00 C ATOM 316 CG LYS A 25 -4.557 -6.088 -0.477 1.00 0.00 C ATOM 317 CD LYS A 25 -3.548 -4.957 -0.586 1.00 0.00 C ATOM 318 CE LYS A 25 -2.938 -4.887 -1.978 1.00 0.00 C ATOM 319 NZ LYS A 25 -1.704 -4.054 -2.002 1.00 0.00 N ATOM 0 H LYS A 25 -2.755 -9.314 1.061 1.00 0.00 H new ATOM 0 HA LYS A 25 -2.545 -6.684 1.485 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -3.056 -7.596 -0.691 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -4.609 -8.200 -0.147 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -5.042 -6.239 -1.442 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -5.337 -5.813 0.233 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -4.035 -4.010 -0.353 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -2.758 -5.100 0.152 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -2.703 -5.894 -2.322 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -3.668 -4.474 -2.674 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -1.157 -4.269 -2.860 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -1.965 -3.047 -2.000 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -1.127 -4.264 -1.162 1.00 0.00 H new ATOM 333 N ASP A 26 -5.511 -7.655 2.576 1.00 0.00 N ATOM 334 CA ASP A 26 -6.625 -7.272 3.436 1.00 0.00 C ATOM 335 C ASP A 26 -6.133 -6.475 4.640 1.00 0.00 C ATOM 336 O ASP A 26 -6.576 -5.351 4.874 1.00 0.00 O ATOM 337 CB ASP A 26 -7.384 -8.513 3.906 1.00 0.00 C ATOM 338 CG ASP A 26 -8.683 -8.167 4.608 1.00 0.00 C ATOM 339 OD1 ASP A 26 -8.650 -7.921 5.832 1.00 0.00 O ATOM 340 OD2 ASP A 26 -9.733 -8.141 3.932 1.00 0.00 O ATOM 0 H ASP A 26 -5.579 -8.598 2.193 1.00 0.00 H new ATOM 0 HA ASP A 26 -7.299 -6.641 2.856 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -7.597 -9.151 3.049 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -6.751 -9.088 4.582 1.00 0.00 H new ATOM 345 N GLN A 27 -5.217 -7.065 5.400 1.00 0.00 N ATOM 346 CA GLN A 27 -4.667 -6.411 6.581 1.00 0.00 C ATOM 347 C GLN A 27 -4.070 -5.054 6.222 1.00 0.00 C ATOM 348 O GLN A 27 -4.135 -4.107 7.008 1.00 0.00 O ATOM 349 CB GLN A 27 -3.601 -7.295 7.230 1.00 0.00 C ATOM 350 CG GLN A 27 -4.068 -8.717 7.494 1.00 0.00 C ATOM 351 CD GLN A 27 -3.334 -9.368 8.650 1.00 0.00 C ATOM 352 OE1 GLN A 27 -2.642 -8.698 9.417 1.00 0.00 O ATOM 353 NE2 GLN A 27 -3.481 -10.681 8.780 1.00 0.00 N ATOM 0 H GLN A 27 -4.840 -7.995 5.219 1.00 0.00 H new ATOM 0 HA GLN A 27 -5.479 -6.254 7.291 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -2.723 -7.324 6.585 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -3.290 -6.843 8.172 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -5.137 -8.711 7.705 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -3.924 -9.315 6.594 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -4.064 -11.197 8.121 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -3.011 -11.174 9.539 1.00 0.00 H new ATOM 362 N LEU A 28 -3.487 -4.965 5.032 1.00 0.00 N ATOM 363 CA LEU A 28 -2.878 -3.724 4.568 1.00 0.00 C ATOM 364 C LEU A 28 -3.939 -2.658 4.314 1.00 0.00 C ATOM 365 O LEU A 28 -3.797 -1.511 4.740 1.00 0.00 O ATOM 366 CB LEU A 28 -2.073 -3.973 3.292 1.00 0.00 C ATOM 367 CG LEU A 28 -1.282 -2.780 2.753 1.00 0.00 C ATOM 368 CD1 LEU A 28 0.103 -2.731 3.379 1.00 0.00 C ATOM 369 CD2 LEU A 28 -1.182 -2.848 1.236 1.00 0.00 C ATOM 0 H LEU A 28 -3.423 -5.739 4.370 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.207 -3.364 5.348 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.376 -4.790 3.480 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.758 -4.310 2.514 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.812 -1.866 3.021 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.651 -1.876 2.983 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.010 -2.634 4.461 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.642 -3.648 3.142 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.616 -1.991 0.870 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -0.676 -3.768 0.946 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.183 -2.833 0.804 1.00 0.00 H new ATOM 381 N VAL A 29 -5.004 -3.044 3.619 1.00 0.00 N ATOM 382 CA VAL A 29 -6.091 -2.123 3.311 1.00 0.00 C ATOM 383 C VAL A 29 -6.576 -1.405 4.566 1.00 0.00 C ATOM 384 O VAL A 29 -6.593 -0.176 4.622 1.00 0.00 O ATOM 385 CB VAL A 29 -7.280 -2.855 2.660 1.00 0.00 C ATOM 386 CG1 VAL A 29 -8.429 -1.891 2.410 1.00 0.00 C ATOM 387 CG2 VAL A 29 -6.847 -3.529 1.367 1.00 0.00 C ATOM 0 H VAL A 29 -5.137 -3.989 3.258 1.00 0.00 H new ATOM 0 HA VAL A 29 -5.695 -1.391 2.607 1.00 0.00 H new ATOM 0 HB VAL A 29 -7.629 -3.627 3.346 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -9.260 -2.426 1.950 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -8.755 -1.460 3.357 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -8.097 -1.094 1.744 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -7.699 -4.041 0.921 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -6.471 -2.777 0.673 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -6.060 -4.252 1.580 1.00 0.00 H new ATOM 397 N SER A 30 -6.968 -2.182 5.571 1.00 0.00 N ATOM 398 CA SER A 30 -7.456 -1.620 6.825 1.00 0.00 C ATOM 399 C SER A 30 -6.464 -0.608 7.390 1.00 0.00 C ATOM 400 O SER A 30 -6.853 0.370 8.028 1.00 0.00 O ATOM 401 CB SER A 30 -7.703 -2.734 7.845 1.00 0.00 C ATOM 402 OG SER A 30 -6.482 -3.219 8.375 1.00 0.00 O ATOM 0 H SER A 30 -6.957 -3.202 5.541 1.00 0.00 H new ATOM 0 HA SER A 30 -8.396 -1.106 6.623 1.00 0.00 H new ATOM 0 HB2 SER A 30 -8.331 -2.359 8.653 1.00 0.00 H new ATOM 0 HB3 SER A 30 -8.248 -3.551 7.372 1.00 0.00 H new ATOM 0 HG SER A 30 -5.873 -3.444 7.641 1.00 0.00 H new ATOM 408 N HIS A 31 -5.179 -0.852 7.150 1.00 0.00 N ATOM 409 CA HIS A 31 -4.130 0.038 7.634 1.00 0.00 C ATOM 410 C HIS A 31 -4.074 1.316 6.802 1.00 0.00 C ATOM 411 O HIS A 31 -4.150 2.420 7.339 1.00 0.00 O ATOM 412 CB HIS A 31 -2.775 -0.669 7.595 1.00 0.00 C ATOM 413 CG HIS A 31 -1.644 0.176 8.096 1.00 0.00 C ATOM 414 ND1 HIS A 31 -1.549 0.610 9.401 1.00 0.00 N ATOM 415 CD2 HIS A 31 -0.554 0.665 7.459 1.00 0.00 C ATOM 416 CE1 HIS A 31 -0.452 1.331 9.545 1.00 0.00 C ATOM 417 NE2 HIS A 31 0.170 1.380 8.381 1.00 0.00 N ATOM 0 H HIS A 31 -4.840 -1.657 6.624 1.00 0.00 H new ATOM 0 HA HIS A 31 -4.363 0.307 8.664 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.831 -1.578 8.194 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.563 -0.975 6.570 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.301 0.520 6.419 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.120 1.801 10.459 1.00 0.00 H new ATOM 0 HE2 HIS A 31 1.046 1.869 8.197 1.00 0.00 H new ATOM 425 N GLN A 32 -3.940 1.156 5.489 1.00 0.00 N ATOM 426 CA GLN A 32 -3.873 2.297 4.584 1.00 0.00 C ATOM 427 C GLN A 32 -5.082 3.209 4.767 1.00 0.00 C ATOM 428 O GLN A 32 -5.049 4.383 4.399 1.00 0.00 O ATOM 429 CB GLN A 32 -3.794 1.820 3.133 1.00 0.00 C ATOM 430 CG GLN A 32 -2.507 1.079 2.806 1.00 0.00 C ATOM 431 CD GLN A 32 -2.352 0.805 1.323 1.00 0.00 C ATOM 432 OE1 GLN A 32 -3.224 1.145 0.523 1.00 0.00 O ATOM 433 NE2 GLN A 32 -1.238 0.187 0.948 1.00 0.00 N ATOM 0 H GLN A 32 -3.876 0.248 5.029 1.00 0.00 H new ATOM 0 HA GLN A 32 -2.973 2.865 4.822 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -4.642 1.167 2.927 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -3.886 2.681 2.471 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -1.656 1.665 3.154 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.488 0.135 3.350 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.542 -0.077 1.645 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.079 -0.024 -0.037 1.00 0.00 H new ATOM 442 N LYS A 33 -6.150 2.660 5.337 1.00 0.00 N ATOM 443 CA LYS A 33 -7.370 3.423 5.570 1.00 0.00 C ATOM 444 C LYS A 33 -7.108 4.596 6.509 1.00 0.00 C ATOM 445 O LYS A 33 -7.723 5.656 6.383 1.00 0.00 O ATOM 446 CB LYS A 33 -8.457 2.519 6.156 1.00 0.00 C ATOM 447 CG LYS A 33 -9.143 1.643 5.123 1.00 0.00 C ATOM 448 CD LYS A 33 -10.089 0.648 5.774 1.00 0.00 C ATOM 449 CE LYS A 33 -11.486 1.229 5.930 1.00 0.00 C ATOM 450 NZ LYS A 33 -11.556 2.213 7.045 1.00 0.00 N ATOM 0 H LYS A 33 -6.195 1.689 5.646 1.00 0.00 H new ATOM 0 HA LYS A 33 -7.711 3.817 4.612 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -8.014 1.883 6.923 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -9.206 3.139 6.649 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -9.697 2.269 4.424 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -8.392 1.106 4.543 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -10.136 -0.259 5.171 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -9.701 0.362 6.752 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -11.784 1.712 5.000 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -12.196 0.423 6.112 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -12.502 2.182 7.477 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -10.840 1.977 7.762 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -11.375 3.169 6.677 1.00 0.00 H new ATOM 464 N THR A 34 -6.190 4.400 7.451 1.00 0.00 N ATOM 465 CA THR A 34 -5.847 5.442 8.411 1.00 0.00 C ATOM 466 C THR A 34 -4.601 6.203 7.974 1.00 0.00 C ATOM 467 O THR A 34 -3.806 6.643 8.805 1.00 0.00 O ATOM 468 CB THR A 34 -5.609 4.855 9.816 1.00 0.00 C ATOM 469 OG1 THR A 34 -5.729 5.884 10.803 1.00 0.00 O ATOM 470 CG2 THR A 34 -4.233 4.213 9.908 1.00 0.00 C ATOM 0 H THR A 34 -5.671 3.530 7.569 1.00 0.00 H new ATOM 0 HA THR A 34 -6.694 6.127 8.450 1.00 0.00 H new ATOM 0 HB THR A 34 -6.362 4.089 9.998 1.00 0.00 H new ATOM 0 HG1 THR A 34 -5.114 6.616 10.589 1.00 0.00 H new ATOM 0 HG21 THR A 34 -4.088 3.806 10.909 1.00 0.00 H new ATOM 0 HG22 THR A 34 -4.156 3.410 9.175 1.00 0.00 H new ATOM 0 HG23 THR A 34 -3.468 4.963 9.707 1.00 0.00 H new ATOM 478 N HIS A 35 -4.436 6.356 6.664 1.00 0.00 N ATOM 479 CA HIS A 35 -3.285 7.067 6.116 1.00 0.00 C ATOM 480 C HIS A 35 -3.730 8.134 5.120 1.00 0.00 C ATOM 481 O HIS A 35 -4.755 7.987 4.455 1.00 0.00 O ATOM 482 CB HIS A 35 -2.329 6.086 5.437 1.00 0.00 C ATOM 483 CG HIS A 35 -1.294 5.522 6.361 1.00 0.00 C ATOM 484 ND1 HIS A 35 -0.272 6.278 6.897 1.00 0.00 N ATOM 485 CD2 HIS A 35 -1.127 4.270 6.846 1.00 0.00 C ATOM 486 CE1 HIS A 35 0.480 5.514 7.669 1.00 0.00 C ATOM 487 NE2 HIS A 35 -0.018 4.290 7.656 1.00 0.00 N ATOM 0 H HIS A 35 -5.084 5.998 5.962 1.00 0.00 H new ATOM 0 HA HIS A 35 -2.766 7.557 6.939 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -2.906 5.267 5.008 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -1.830 6.591 4.610 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.750 3.414 6.635 1.00 0.00 H new ATOM 0 HE1 HIS A 35 1.353 5.835 8.217 1.00 0.00 H new ATOM 0 HE2 HIS A 35 0.360 3.491 8.165 1.00 0.00 H new