USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 213 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 180:sc= -4.09 USER MOD Set 1.2: A 18 CYS SG : rot -59:sc= -0.575 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -4.63! C(o=-13!,f=-16!) USER MOD Set 1.4: A 35 HIS :FLIP no HE2:sc= -3.28 F(o=-14,f=-13) USER MOD Single : A 11 LYS NZ :NH3+ 173:sc=-2.09e-05 (180deg=-0.0614) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -0.915 X(o=-0.91,f=-0.44) USER MOD Single : A 29 THR OG1 : rot -140:sc= -0.321 USER MOD Single : A 30 THR OG1 : rot 88:sc= 1.17 USER MOD Single : A 32 GLN : amide:sc= -3.35 K(o=-3.4,f=-5.4!) USER MOD Single : A 36 THR OG1 : rot -14:sc= 0.565 USER MOD ----------------------------------------------------------------- ATOM 117 N LYS A 11 -7.653 3.961 -9.854 1.00 0.00 N ATOM 118 CA LYS A 11 -6.328 3.609 -9.357 1.00 0.00 C ATOM 119 C LYS A 11 -5.765 4.721 -8.477 1.00 0.00 C ATOM 120 O LYS A 11 -4.665 5.226 -8.703 1.00 0.00 O ATOM 121 CB LYS A 11 -5.378 3.337 -10.525 1.00 0.00 C ATOM 122 CG LYS A 11 -5.999 2.506 -11.633 1.00 0.00 C ATOM 123 CD LYS A 11 -4.957 1.664 -12.350 1.00 0.00 C ATOM 124 CE LYS A 11 -5.599 0.711 -13.347 1.00 0.00 C ATOM 125 NZ LYS A 11 -6.319 1.441 -14.427 1.00 0.00 N ATOM 0 HA LYS A 11 -6.421 2.705 -8.755 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.044 4.288 -10.939 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.492 2.824 -10.150 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.768 1.856 -11.214 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.492 3.163 -12.349 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.255 2.317 -12.869 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.382 1.095 -11.619 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.831 0.075 -13.788 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.296 0.055 -12.825 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -6.641 0.765 -15.148 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.141 1.935 -14.024 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -5.679 2.134 -14.864 1.00 0.00 H new ATOM 139 N PRO A 12 -6.533 5.111 -7.450 1.00 0.00 N ATOM 140 CA PRO A 12 -6.130 6.165 -6.514 1.00 0.00 C ATOM 141 C PRO A 12 -4.977 5.732 -5.615 1.00 0.00 C ATOM 142 O PRO A 12 -4.142 6.548 -5.224 1.00 0.00 O ATOM 143 CB PRO A 12 -7.393 6.406 -5.685 1.00 0.00 C ATOM 144 CG PRO A 12 -8.147 5.123 -5.761 1.00 0.00 C ATOM 145 CD PRO A 12 -7.856 4.552 -7.121 1.00 0.00 C ATOM 0 HA PRO A 12 -5.768 7.053 -7.032 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.147 6.660 -4.654 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -7.978 7.233 -6.086 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.831 4.438 -4.974 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.216 5.290 -5.628 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.839 3.462 -7.104 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.610 4.848 -7.851 1.00 0.00 H new ATOM 153 N TYR A 13 -4.937 4.445 -5.291 1.00 0.00 N ATOM 154 CA TYR A 13 -3.887 3.904 -4.436 1.00 0.00 C ATOM 155 C TYR A 13 -2.563 3.816 -5.188 1.00 0.00 C ATOM 156 O TYR A 13 -2.406 3.007 -6.103 1.00 0.00 O ATOM 157 CB TYR A 13 -4.284 2.521 -3.918 1.00 0.00 C ATOM 158 CG TYR A 13 -5.291 2.562 -2.790 1.00 0.00 C ATOM 159 CD1 TYR A 13 -6.292 3.525 -2.763 1.00 0.00 C ATOM 160 CD2 TYR A 13 -5.240 1.640 -1.753 1.00 0.00 C ATOM 161 CE1 TYR A 13 -7.214 3.568 -1.734 1.00 0.00 C ATOM 162 CE2 TYR A 13 -6.158 1.674 -0.721 1.00 0.00 C ATOM 163 CZ TYR A 13 -7.143 2.640 -0.716 1.00 0.00 C ATOM 164 OH TYR A 13 -8.059 2.678 0.310 1.00 0.00 O ATOM 0 H TYR A 13 -5.620 3.756 -5.607 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.760 4.579 -3.590 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.697 1.939 -4.742 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.390 2.000 -3.577 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.351 4.252 -3.559 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.469 0.883 -1.753 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -7.985 4.324 -1.727 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.105 0.948 0.077 1.00 0.00 H new ATOM 0 HH TYR A 13 -7.870 1.955 0.944 1.00 0.00 H new ATOM 174 N LYS A 14 -1.610 4.656 -4.796 1.00 0.00 N ATOM 175 CA LYS A 14 -0.297 4.674 -5.430 1.00 0.00 C ATOM 176 C LYS A 14 0.768 4.119 -4.490 1.00 0.00 C ATOM 177 O LYS A 14 0.798 4.448 -3.304 1.00 0.00 O ATOM 178 CB LYS A 14 0.070 6.100 -5.848 1.00 0.00 C ATOM 179 CG LYS A 14 1.541 6.277 -6.178 1.00 0.00 C ATOM 180 CD LYS A 14 1.774 7.499 -7.051 1.00 0.00 C ATOM 181 CE LYS A 14 3.249 7.865 -7.117 1.00 0.00 C ATOM 182 NZ LYS A 14 3.476 9.116 -7.892 1.00 0.00 N ATOM 0 H LYS A 14 -1.723 5.333 -4.042 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.340 4.041 -6.316 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.525 6.379 -6.718 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.199 6.786 -5.044 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.113 6.374 -5.255 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.910 5.388 -6.689 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.401 7.305 -8.057 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.206 8.342 -6.657 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.638 7.988 -6.106 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.806 7.048 -7.575 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.493 9.331 -7.914 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.128 8.990 -8.864 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.966 9.902 -7.440 1.00 0.00 H new ATOM 196 N CYS A 15 1.643 3.275 -5.028 1.00 0.00 N ATOM 197 CA CYS A 15 2.711 2.674 -4.239 1.00 0.00 C ATOM 198 C CYS A 15 3.826 3.682 -3.977 1.00 0.00 C ATOM 199 O CYS A 15 4.674 3.924 -4.837 1.00 0.00 O ATOM 200 CB CYS A 15 3.276 1.447 -4.958 1.00 0.00 C ATOM 201 SG CYS A 15 4.461 0.484 -3.964 1.00 0.00 S ATOM 0 H CYS A 15 1.633 2.992 -6.008 1.00 0.00 H new ATOM 0 HA CYS A 15 2.292 2.365 -3.281 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.450 0.798 -5.250 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.767 1.771 -5.876 1.00 0.00 H new ATOM 0 HG CYS A 15 4.882 -0.533 -4.656 1.00 0.00 H new ATOM 206 N TYR A 16 3.820 4.266 -2.783 1.00 0.00 N ATOM 207 CA TYR A 16 4.829 5.249 -2.408 1.00 0.00 C ATOM 208 C TYR A 16 6.224 4.631 -2.424 1.00 0.00 C ATOM 209 O TYR A 16 7.228 5.337 -2.339 1.00 0.00 O ATOM 210 CB TYR A 16 4.527 5.816 -1.020 1.00 0.00 C ATOM 211 CG TYR A 16 3.062 6.116 -0.794 1.00 0.00 C ATOM 212 CD1 TYR A 16 2.305 6.752 -1.770 1.00 0.00 C ATOM 213 CD2 TYR A 16 2.436 5.763 0.395 1.00 0.00 C ATOM 214 CE1 TYR A 16 0.966 7.028 -1.568 1.00 0.00 C ATOM 215 CE2 TYR A 16 1.098 6.035 0.605 1.00 0.00 C ATOM 216 CZ TYR A 16 0.367 6.667 -0.379 1.00 0.00 C ATOM 217 OH TYR A 16 -0.966 6.941 -0.173 1.00 0.00 O ATOM 0 H TYR A 16 3.127 4.075 -2.059 1.00 0.00 H new ATOM 0 HA TYR A 16 4.801 6.058 -3.138 1.00 0.00 H new ATOM 0 HB2 TYR A 16 4.864 5.106 -0.265 1.00 0.00 H new ATOM 0 HB3 TYR A 16 5.103 6.730 -0.877 1.00 0.00 H new ATOM 0 HD1 TYR A 16 2.771 7.035 -2.702 1.00 0.00 H new ATOM 0 HD2 TYR A 16 3.005 5.268 1.168 1.00 0.00 H new ATOM 0 HE1 TYR A 16 0.392 7.524 -2.337 1.00 0.00 H new ATOM 0 HE2 TYR A 16 0.627 5.754 1.535 1.00 0.00 H new ATOM 0 HH TYR A 16 -1.232 6.621 0.714 1.00 0.00 H new ATOM 227 N GLU A 17 6.277 3.307 -2.535 1.00 0.00 N ATOM 228 CA GLU A 17 7.548 2.594 -2.563 1.00 0.00 C ATOM 229 C GLU A 17 8.257 2.796 -3.899 1.00 0.00 C ATOM 230 O GLU A 17 9.431 3.165 -3.942 1.00 0.00 O ATOM 231 CB GLU A 17 7.326 1.101 -2.312 1.00 0.00 C ATOM 232 CG GLU A 17 6.365 0.811 -1.171 1.00 0.00 C ATOM 233 CD GLU A 17 6.608 -0.543 -0.534 1.00 0.00 C ATOM 234 OE1 GLU A 17 7.456 -0.627 0.379 1.00 0.00 O ATOM 235 OE2 GLU A 17 5.948 -1.520 -0.948 1.00 0.00 O ATOM 0 H GLU A 17 5.455 2.707 -2.607 1.00 0.00 H new ATOM 0 HA GLU A 17 8.179 2.999 -1.772 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.944 0.641 -3.223 1.00 0.00 H new ATOM 0 HB3 GLU A 17 8.285 0.631 -2.096 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.462 1.588 -0.413 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.341 0.855 -1.543 1.00 0.00 H new ATOM 242 N CYS A 18 7.535 2.552 -4.987 1.00 0.00 N ATOM 243 CA CYS A 18 8.093 2.706 -6.326 1.00 0.00 C ATOM 244 C CYS A 18 7.350 3.789 -7.103 1.00 0.00 C ATOM 245 O CYS A 18 7.962 4.606 -7.790 1.00 0.00 O ATOM 246 CB CYS A 18 8.025 1.380 -7.085 1.00 0.00 C ATOM 247 SG CYS A 18 6.332 0.836 -7.481 1.00 0.00 S ATOM 0 H CYS A 18 6.562 2.247 -4.968 1.00 0.00 H new ATOM 0 HA CYS A 18 9.136 3.006 -6.226 1.00 0.00 H new ATOM 0 HB2 CYS A 18 8.591 1.475 -8.012 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.514 0.608 -6.491 1.00 0.00 H new ATOM 0 HG CYS A 18 5.653 0.696 -6.381 1.00 0.00 H new ATOM 252 N GLY A 19 6.025 3.787 -6.990 1.00 0.00 N ATOM 253 CA GLY A 19 5.220 4.773 -7.687 1.00 0.00 C ATOM 254 C GLY A 19 4.107 4.143 -8.500 1.00 0.00 C ATOM 255 O GLY A 19 3.504 4.795 -9.353 1.00 0.00 O ATOM 0 H GLY A 19 5.495 3.120 -6.428 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.790 5.464 -6.962 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.860 5.360 -8.346 1.00 0.00 H new ATOM 259 N LYS A 20 3.832 2.870 -8.236 1.00 0.00 N ATOM 260 CA LYS A 20 2.784 2.149 -8.949 1.00 0.00 C ATOM 261 C LYS A 20 1.403 2.652 -8.539 1.00 0.00 C ATOM 262 O LYS A 20 1.280 3.530 -7.686 1.00 0.00 O ATOM 263 CB LYS A 20 2.893 0.647 -8.677 1.00 0.00 C ATOM 264 CG LYS A 20 3.924 -0.054 -9.544 1.00 0.00 C ATOM 265 CD LYS A 20 3.303 -0.599 -10.819 1.00 0.00 C ATOM 266 CE LYS A 20 2.804 -2.023 -10.633 1.00 0.00 C ATOM 267 NZ LYS A 20 1.839 -2.417 -11.696 1.00 0.00 N ATOM 0 H LYS A 20 4.321 2.316 -7.533 1.00 0.00 H new ATOM 0 HA LYS A 20 2.915 2.329 -10.016 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.148 0.494 -7.628 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.919 0.185 -8.840 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.723 0.643 -9.797 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.379 -0.870 -8.982 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.475 0.041 -11.123 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.038 -0.572 -11.623 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.652 -2.708 -10.640 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.327 -2.116 -9.657 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.523 -3.394 -11.533 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.018 -1.779 -11.673 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.301 -2.353 -12.625 1.00 0.00 H new ATOM 281 N ALA A 21 0.367 2.087 -9.151 1.00 0.00 N ATOM 282 CA ALA A 21 -1.004 2.476 -8.847 1.00 0.00 C ATOM 283 C ALA A 21 -1.914 1.255 -8.758 1.00 0.00 C ATOM 284 O ALA A 21 -1.609 0.200 -9.315 1.00 0.00 O ATOM 285 CB ALA A 21 -1.523 3.447 -9.897 1.00 0.00 C ATOM 0 H ALA A 21 0.452 1.359 -9.860 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.008 2.972 -7.876 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.548 3.729 -9.657 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.895 4.338 -9.910 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.498 2.971 -10.877 1.00 0.00 H new ATOM 291 N PHE A 22 -3.030 1.405 -8.054 1.00 0.00 N ATOM 292 CA PHE A 22 -3.984 0.313 -7.890 1.00 0.00 C ATOM 293 C PHE A 22 -5.343 0.841 -7.443 1.00 0.00 C ATOM 294 O PHE A 22 -5.434 1.887 -6.798 1.00 0.00 O ATOM 295 CB PHE A 22 -3.459 -0.703 -6.874 1.00 0.00 C ATOM 296 CG PHE A 22 -2.033 -1.110 -7.116 1.00 0.00 C ATOM 297 CD1 PHE A 22 -0.989 -0.390 -6.559 1.00 0.00 C ATOM 298 CD2 PHE A 22 -1.738 -2.214 -7.900 1.00 0.00 C ATOM 299 CE1 PHE A 22 0.324 -0.762 -6.779 1.00 0.00 C ATOM 300 CE2 PHE A 22 -0.427 -2.591 -8.123 1.00 0.00 C ATOM 301 CZ PHE A 22 0.605 -1.864 -7.562 1.00 0.00 C ATOM 0 H PHE A 22 -3.297 2.272 -7.587 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.105 -0.179 -8.855 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.543 -0.280 -5.873 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.091 -1.591 -6.900 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.203 0.472 -5.945 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.541 -2.786 -8.341 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.129 -0.192 -6.339 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.210 -3.454 -8.736 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.630 -2.157 -7.736 1.00 0.00 H new ATOM 311 N ARG A 23 -6.398 0.111 -7.789 1.00 0.00 N ATOM 312 CA ARG A 23 -7.754 0.506 -7.425 1.00 0.00 C ATOM 313 C ARG A 23 -8.009 0.268 -5.939 1.00 0.00 C ATOM 314 O ARG A 23 -8.396 1.181 -5.210 1.00 0.00 O ATOM 315 CB ARG A 23 -8.775 -0.269 -8.259 1.00 0.00 C ATOM 316 CG ARG A 23 -8.530 -0.183 -9.757 1.00 0.00 C ATOM 317 CD ARG A 23 -9.763 -0.589 -10.548 1.00 0.00 C ATOM 318 NE ARG A 23 -9.576 -0.407 -11.985 1.00 0.00 N ATOM 319 CZ ARG A 23 -10.246 -1.091 -12.906 1.00 0.00 C ATOM 320 NH1 ARG A 23 -11.142 -1.997 -12.541 1.00 0.00 N ATOM 321 NH2 ARG A 23 -10.020 -0.869 -14.194 1.00 0.00 N ATOM 0 H ARG A 23 -6.340 -0.757 -8.321 1.00 0.00 H new ATOM 0 HA ARG A 23 -7.862 1.571 -7.629 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -8.759 -1.316 -7.956 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -9.773 0.111 -8.040 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -8.245 0.835 -10.022 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -7.694 -0.828 -10.028 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -9.998 -1.633 -10.342 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -10.617 0.001 -10.216 1.00 0.00 H new ATOM 0 HE ARG A 23 -8.894 0.283 -12.299 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -11.318 -2.170 -11.551 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -11.655 -2.521 -13.250 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -9.331 -0.173 -14.478 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -10.535 -1.395 -14.900 1.00 0.00 H new ATOM 335 N THR A 24 -7.790 -0.967 -5.497 1.00 0.00 N ATOM 336 CA THR A 24 -7.997 -1.326 -4.100 1.00 0.00 C ATOM 337 C THR A 24 -6.670 -1.580 -3.395 1.00 0.00 C ATOM 338 O THR A 24 -5.619 -1.643 -4.033 1.00 0.00 O ATOM 339 CB THR A 24 -8.884 -2.578 -3.967 1.00 0.00 C ATOM 340 OG1 THR A 24 -8.136 -3.748 -4.318 1.00 0.00 O ATOM 341 CG2 THR A 24 -10.112 -2.469 -4.859 1.00 0.00 C ATOM 0 H THR A 24 -7.469 -1.735 -6.087 1.00 0.00 H new ATOM 0 HA THR A 24 -8.500 -0.482 -3.628 1.00 0.00 H new ATOM 0 HB THR A 24 -9.213 -2.654 -2.931 1.00 0.00 H new ATOM 0 HG1 THR A 24 -8.707 -4.540 -4.229 1.00 0.00 H new ATOM 0 HG21 THR A 24 -10.723 -3.365 -4.748 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.695 -1.594 -4.571 1.00 0.00 H new ATOM 0 HG23 THR A 24 -9.799 -2.370 -5.898 1.00 0.00 H new ATOM 349 N ARG A 25 -6.725 -1.727 -2.075 1.00 0.00 N ATOM 350 CA ARG A 25 -5.526 -1.974 -1.283 1.00 0.00 C ATOM 351 C ARG A 25 -4.885 -3.305 -1.668 1.00 0.00 C ATOM 352 O ARG A 25 -3.738 -3.347 -2.111 1.00 0.00 O ATOM 353 CB ARG A 25 -5.865 -1.972 0.209 1.00 0.00 C ATOM 354 CG ARG A 25 -4.674 -2.274 1.104 1.00 0.00 C ATOM 355 CD ARG A 25 -3.612 -1.191 1.002 1.00 0.00 C ATOM 356 NE ARG A 25 -2.550 -1.372 1.988 1.00 0.00 N ATOM 357 CZ ARG A 25 -1.706 -0.409 2.345 1.00 0.00 C ATOM 358 NH1 ARG A 25 -1.801 0.795 1.799 1.00 0.00 N ATOM 359 NH2 ARG A 25 -0.766 -0.651 3.249 1.00 0.00 N ATOM 0 H ARG A 25 -7.587 -1.679 -1.532 1.00 0.00 H new ATOM 0 HA ARG A 25 -4.814 -1.174 -1.488 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -6.274 -0.998 0.479 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -6.646 -2.709 0.397 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -5.008 -2.362 2.138 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -4.243 -3.235 0.825 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -3.182 -1.198 0.000 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -4.075 -0.214 1.143 1.00 0.00 H new ATOM 0 HE ARG A 25 -2.450 -2.287 2.427 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -2.523 0.984 1.103 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -1.152 1.532 2.074 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -0.690 -1.577 3.671 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -0.119 0.088 3.522 1.00 0.00 H new ATOM 373 N SER A 26 -5.635 -4.389 -1.495 1.00 0.00 N ATOM 374 CA SER A 26 -5.139 -5.721 -1.820 1.00 0.00 C ATOM 375 C SER A 26 -4.349 -5.703 -3.125 1.00 0.00 C ATOM 376 O SER A 26 -3.255 -6.258 -3.209 1.00 0.00 O ATOM 377 CB SER A 26 -6.302 -6.709 -1.928 1.00 0.00 C ATOM 378 OG SER A 26 -5.830 -8.036 -2.087 1.00 0.00 O ATOM 0 H SER A 26 -6.588 -4.371 -1.132 1.00 0.00 H new ATOM 0 HA SER A 26 -4.474 -6.040 -1.017 1.00 0.00 H new ATOM 0 HB2 SER A 26 -6.922 -6.645 -1.034 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.934 -6.441 -2.774 1.00 0.00 H new ATOM 0 HG SER A 26 -6.592 -8.649 -2.152 1.00 0.00 H new ATOM 384 N ASN A 27 -4.914 -5.060 -4.142 1.00 0.00 N ATOM 385 CA ASN A 27 -4.264 -4.969 -5.445 1.00 0.00 C ATOM 386 C ASN A 27 -2.933 -4.231 -5.339 1.00 0.00 C ATOM 387 O ASN A 27 -1.982 -4.535 -6.060 1.00 0.00 O ATOM 388 CB ASN A 27 -5.177 -4.258 -6.445 1.00 0.00 C ATOM 389 CG ASN A 27 -4.797 -4.550 -7.884 1.00 0.00 C ATOM 390 OD1 ASN A 27 -4.581 -5.703 -8.259 1.00 0.00 O ATOM 391 ND2 ASN A 27 -4.714 -3.504 -8.698 1.00 0.00 N ATOM 0 H ASN A 27 -5.820 -4.594 -4.089 1.00 0.00 H new ATOM 0 HA ASN A 27 -4.070 -5.982 -5.798 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -6.208 -4.567 -6.275 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -5.134 -3.183 -6.272 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -4.463 -3.639 -9.677 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -4.902 -2.566 -8.344 1.00 0.00 H new ATOM 398 N LEU A 28 -2.873 -3.259 -4.435 1.00 0.00 N ATOM 399 CA LEU A 28 -1.659 -2.476 -4.233 1.00 0.00 C ATOM 400 C LEU A 28 -0.653 -3.242 -3.378 1.00 0.00 C ATOM 401 O LEU A 28 0.453 -3.547 -3.825 1.00 0.00 O ATOM 402 CB LEU A 28 -1.995 -1.139 -3.570 1.00 0.00 C ATOM 403 CG LEU A 28 -0.896 -0.526 -2.700 1.00 0.00 C ATOM 404 CD1 LEU A 28 0.326 -0.191 -3.541 1.00 0.00 C ATOM 405 CD2 LEU A 28 -1.412 0.715 -1.986 1.00 0.00 C ATOM 0 H LEU A 28 -3.651 -2.994 -3.830 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.211 -2.288 -5.209 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.254 -0.424 -4.351 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.884 -1.275 -2.955 1.00 0.00 H new ATOM 0 HG LEU A 28 -0.603 -1.258 -1.948 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.097 0.244 -2.905 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.709 -1.100 -4.005 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.049 0.523 -4.316 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.617 1.138 -1.372 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.733 1.452 -2.723 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.256 0.445 -1.352 1.00 0.00 H new ATOM 417 N THR A 29 -1.045 -3.551 -2.146 1.00 0.00 N ATOM 418 CA THR A 29 -0.180 -4.282 -1.230 1.00 0.00 C ATOM 419 C THR A 29 0.414 -5.516 -1.900 1.00 0.00 C ATOM 420 O THR A 29 1.619 -5.760 -1.820 1.00 0.00 O ATOM 421 CB THR A 29 -0.941 -4.717 0.037 1.00 0.00 C ATOM 422 OG1 THR A 29 -1.348 -3.565 0.784 1.00 0.00 O ATOM 423 CG2 THR A 29 -0.075 -5.613 0.909 1.00 0.00 C ATOM 0 H THR A 29 -1.957 -3.306 -1.760 1.00 0.00 H new ATOM 0 HA THR A 29 0.624 -3.603 -0.947 1.00 0.00 H new ATOM 0 HB THR A 29 -1.822 -5.280 -0.271 1.00 0.00 H new ATOM 0 HG1 THR A 29 -1.230 -3.738 1.741 1.00 0.00 H new ATOM 0 HG21 THR A 29 -0.634 -5.907 1.797 1.00 0.00 H new ATOM 0 HG22 THR A 29 0.208 -6.503 0.348 1.00 0.00 H new ATOM 0 HG23 THR A 29 0.823 -5.072 1.208 1.00 0.00 H new ATOM 431 N THR A 30 -0.438 -6.292 -2.562 1.00 0.00 N ATOM 432 CA THR A 30 0.003 -7.501 -3.246 1.00 0.00 C ATOM 433 C THR A 30 1.260 -7.241 -4.068 1.00 0.00 C ATOM 434 O THR A 30 2.111 -8.119 -4.215 1.00 0.00 O ATOM 435 CB THR A 30 -1.096 -8.055 -4.172 1.00 0.00 C ATOM 436 OG1 THR A 30 -2.127 -8.673 -3.394 1.00 0.00 O ATOM 437 CG2 THR A 30 -0.520 -9.065 -5.152 1.00 0.00 C ATOM 0 H THR A 30 -1.438 -6.105 -2.639 1.00 0.00 H new ATOM 0 HA THR A 30 0.223 -8.238 -2.474 1.00 0.00 H new ATOM 0 HB THR A 30 -1.517 -7.223 -4.737 1.00 0.00 H new ATOM 0 HG1 THR A 30 -2.793 -8.000 -3.140 1.00 0.00 H new ATOM 0 HG21 THR A 30 -1.315 -9.442 -5.795 1.00 0.00 H new ATOM 0 HG22 THR A 30 0.244 -8.584 -5.763 1.00 0.00 H new ATOM 0 HG23 THR A 30 -0.075 -9.894 -4.601 1.00 0.00 H new ATOM 445 N HIS A 31 1.373 -6.028 -4.601 1.00 0.00 N ATOM 446 CA HIS A 31 2.528 -5.652 -5.407 1.00 0.00 C ATOM 447 C HIS A 31 3.646 -5.098 -4.529 1.00 0.00 C ATOM 448 O HIS A 31 4.827 -5.275 -4.828 1.00 0.00 O ATOM 449 CB HIS A 31 2.128 -4.615 -6.458 1.00 0.00 C ATOM 450 CG HIS A 31 3.235 -3.675 -6.824 1.00 0.00 C ATOM 451 ND1 HIS A 31 4.107 -3.909 -7.866 1.00 0.00 N ATOM 452 CD2 HIS A 31 3.607 -2.492 -6.281 1.00 0.00 C ATOM 453 CE1 HIS A 31 4.970 -2.912 -7.947 1.00 0.00 C ATOM 454 NE2 HIS A 31 4.688 -2.039 -6.996 1.00 0.00 N ATOM 0 H HIS A 31 0.679 -5.289 -4.489 1.00 0.00 H new ATOM 0 HA HIS A 31 2.895 -6.546 -5.911 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.790 -5.132 -7.356 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.282 -4.039 -6.084 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.141 -1.997 -5.442 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.770 -2.825 -8.668 1.00 0.00 H new ATOM 0 HE2 HIS A 31 5.192 -1.169 -6.821 1.00 0.00 H new ATOM 462 N GLN A 32 3.265 -4.427 -3.447 1.00 0.00 N ATOM 463 CA GLN A 32 4.236 -3.846 -2.527 1.00 0.00 C ATOM 464 C GLN A 32 5.163 -4.919 -1.966 1.00 0.00 C ATOM 465 O GLN A 32 6.255 -4.620 -1.483 1.00 0.00 O ATOM 466 CB GLN A 32 3.520 -3.125 -1.384 1.00 0.00 C ATOM 467 CG GLN A 32 2.814 -1.850 -1.817 1.00 0.00 C ATOM 468 CD GLN A 32 2.808 -0.790 -0.734 1.00 0.00 C ATOM 469 OE1 GLN A 32 3.853 -0.440 -0.185 1.00 0.00 O ATOM 470 NE2 GLN A 32 1.626 -0.272 -0.419 1.00 0.00 N ATOM 0 H GLN A 32 2.291 -4.272 -3.186 1.00 0.00 H new ATOM 0 HA GLN A 32 4.837 -3.125 -3.081 1.00 0.00 H new ATOM 0 HB2 GLN A 32 2.790 -3.802 -0.939 1.00 0.00 H new ATOM 0 HB3 GLN A 32 4.245 -2.883 -0.607 1.00 0.00 H new ATOM 0 HG2 GLN A 32 3.303 -1.453 -2.706 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.787 -2.085 -2.096 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.785 -0.591 -0.899 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.560 0.445 0.303 1.00 0.00 H new ATOM 479 N VAL A 33 4.720 -6.171 -2.032 1.00 0.00 N ATOM 480 CA VAL A 33 5.510 -7.289 -1.530 1.00 0.00 C ATOM 481 C VAL A 33 6.948 -7.215 -2.032 1.00 0.00 C ATOM 482 O VAL A 33 7.890 -7.498 -1.291 1.00 0.00 O ATOM 483 CB VAL A 33 4.901 -8.640 -1.950 1.00 0.00 C ATOM 484 CG1 VAL A 33 5.715 -9.793 -1.383 1.00 0.00 C ATOM 485 CG2 VAL A 33 3.449 -8.731 -1.504 1.00 0.00 C ATOM 0 H VAL A 33 3.818 -6.436 -2.428 1.00 0.00 H new ATOM 0 HA VAL A 33 5.503 -7.218 -0.442 1.00 0.00 H new ATOM 0 HB VAL A 33 4.928 -8.709 -3.037 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.269 -10.739 -1.691 1.00 0.00 H new ATOM 0 HG12 VAL A 33 6.737 -9.735 -1.757 1.00 0.00 H new ATOM 0 HG13 VAL A 33 5.723 -9.732 -0.295 1.00 0.00 H new ATOM 0 HG21 VAL A 33 3.034 -9.692 -1.809 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.395 -8.640 -0.419 1.00 0.00 H new ATOM 0 HG23 VAL A 33 2.876 -7.926 -1.964 1.00 0.00 H new ATOM 495 N ILE A 34 7.109 -6.831 -3.294 1.00 0.00 N ATOM 496 CA ILE A 34 8.433 -6.718 -3.894 1.00 0.00 C ATOM 497 C ILE A 34 9.351 -5.851 -3.039 1.00 0.00 C ATOM 498 O ILE A 34 10.561 -6.077 -2.983 1.00 0.00 O ATOM 499 CB ILE A 34 8.358 -6.125 -5.313 1.00 0.00 C ATOM 500 CG1 ILE A 34 7.892 -4.668 -5.256 1.00 0.00 C ATOM 501 CG2 ILE A 34 7.426 -6.952 -6.185 1.00 0.00 C ATOM 502 CD1 ILE A 34 7.616 -4.069 -6.617 1.00 0.00 C ATOM 0 H ILE A 34 6.340 -6.593 -3.920 1.00 0.00 H new ATOM 0 HA ILE A 34 8.842 -7.727 -3.952 1.00 0.00 H new ATOM 0 HB ILE A 34 9.354 -6.151 -5.755 1.00 0.00 H new ATOM 0 HG12 ILE A 34 6.987 -4.608 -4.651 1.00 0.00 H new ATOM 0 HG13 ILE A 34 8.652 -4.071 -4.753 1.00 0.00 H new ATOM 0 HG21 ILE A 34 7.384 -6.520 -7.185 1.00 0.00 H new ATOM 0 HG22 ILE A 34 7.798 -7.975 -6.247 1.00 0.00 H new ATOM 0 HG23 ILE A 34 6.427 -6.955 -5.749 1.00 0.00 H new ATOM 0 HD11 ILE A 34 7.290 -3.035 -6.500 1.00 0.00 H new ATOM 0 HD12 ILE A 34 8.525 -4.097 -7.218 1.00 0.00 H new ATOM 0 HD13 ILE A 34 6.834 -4.642 -7.115 1.00 0.00 H new ATOM 514 N HIS A 35 8.769 -4.859 -2.373 1.00 0.00 N ATOM 515 CA HIS A 35 9.535 -3.959 -1.519 1.00 0.00 C ATOM 516 C HIS A 35 9.644 -4.516 -0.103 1.00 0.00 C ATOM 517 O HIS A 35 10.523 -4.123 0.665 1.00 0.00 O ATOM 518 CB HIS A 35 8.884 -2.576 -1.486 1.00 0.00 C ATOM 519 CG HIS A 35 8.636 -1.998 -2.846 1.00 0.00 C ATOM 520 ND1 HIS A 35 7.480 -1.754 -3.506 1.00 0.00 N flip ATOM 521 CD2 HIS A 35 9.650 -1.601 -3.691 1.00 0.00 C flip ATOM 522 CE1 HIS A 35 7.813 -1.217 -4.726 1.00 0.00 C flip ATOM 523 NE2 HIS A 35 9.128 -1.135 -4.812 1.00 0.00 N flip ATOM 0 H HIS A 35 7.770 -4.658 -2.408 1.00 0.00 H new ATOM 0 HA HIS A 35 10.539 -3.870 -1.934 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.937 -2.642 -0.950 1.00 0.00 H new ATOM 0 HB3 HIS A 35 9.523 -1.896 -0.922 1.00 0.00 H new ATOM 0 HD1 HIS A 35 6.537 -1.935 -3.162 1.00 0.00 H new ATOM 0 HD2 HIS A 35 10.706 -1.661 -3.471 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.113 -0.912 -5.490 1.00 0.00 H new ATOM 531 N THR A 36 8.745 -5.434 0.238 1.00 0.00 N ATOM 532 CA THR A 36 8.740 -6.044 1.562 1.00 0.00 C ATOM 533 C THR A 36 9.732 -7.199 1.640 1.00 0.00 C ATOM 534 O THR A 36 9.623 -8.174 0.898 1.00 0.00 O ATOM 535 CB THR A 36 7.338 -6.560 1.937 1.00 0.00 C ATOM 536 OG1 THR A 36 7.014 -7.713 1.151 1.00 0.00 O ATOM 537 CG2 THR A 36 6.288 -5.481 1.719 1.00 0.00 C ATOM 0 H THR A 36 8.011 -5.771 -0.385 1.00 0.00 H new ATOM 0 HA THR A 36 9.035 -5.268 2.268 1.00 0.00 H new ATOM 0 HB THR A 36 7.345 -6.830 2.993 1.00 0.00 H new ATOM 0 HG1 THR A 36 7.646 -7.789 0.406 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.306 -5.869 1.991 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.521 -4.616 2.340 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.284 -5.184 0.670 1.00 0.00 H new