USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 209 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 159:sc= 0.594 USER MOD Set 1.2: A 18 CYS SG : rot -43:sc= -0.793 USER MOD Set 1.3: A 22 TYR OH : rot 180:sc=-0.00479 USER MOD Set 1.4: A 31 HIS : no HE2:sc= 0.0565 K(o=-3,f=-5.9) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -2.84 K(o=-3,f=-7.8!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -163:sc= -0.0466 (180deg=-0.329) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ -160:sc= -0.0368 (180deg=-0.32) USER MOD Single : A 32 GLN : amide:sc= -0.146 X(o=-0.15,f=-0.14) USER MOD Single : A 36 THR OG1 : rot 26:sc= -0.0859 USER MOD ----------------------------------------------------------------- ATOM 121 N PRO A 12 -9.189 -5.557 -7.008 1.00 0.00 N ATOM 122 CA PRO A 12 -9.182 -5.428 -8.468 1.00 0.00 C ATOM 123 C PRO A 12 -8.050 -4.536 -8.966 1.00 0.00 C ATOM 124 O PRO A 12 -7.360 -4.872 -9.928 1.00 0.00 O ATOM 125 CB PRO A 12 -10.539 -4.790 -8.774 1.00 0.00 C ATOM 126 CG PRO A 12 -10.904 -4.060 -7.528 1.00 0.00 C ATOM 127 CD PRO A 12 -10.335 -4.866 -6.393 1.00 0.00 C ATOM 0 HA PRO A 12 -9.025 -6.387 -8.961 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.475 -4.112 -9.625 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.284 -5.545 -9.023 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.494 -3.050 -7.533 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.986 -3.964 -7.435 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -10.024 -4.230 -5.565 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -11.064 -5.572 -5.996 1.00 0.00 H new ATOM 135 N TYR A 13 -7.864 -3.399 -8.304 1.00 0.00 N ATOM 136 CA TYR A 13 -6.816 -2.458 -8.681 1.00 0.00 C ATOM 137 C TYR A 13 -5.515 -2.769 -7.949 1.00 0.00 C ATOM 138 O TYR A 13 -5.511 -3.021 -6.744 1.00 0.00 O ATOM 139 CB TYR A 13 -7.256 -1.025 -8.376 1.00 0.00 C ATOM 140 CG TYR A 13 -8.660 -0.710 -8.841 1.00 0.00 C ATOM 141 CD1 TYR A 13 -8.899 -0.248 -10.129 1.00 0.00 C ATOM 142 CD2 TYR A 13 -9.747 -0.873 -7.992 1.00 0.00 C ATOM 143 CE1 TYR A 13 -10.179 0.042 -10.558 1.00 0.00 C ATOM 144 CE2 TYR A 13 -11.031 -0.588 -8.412 1.00 0.00 C ATOM 145 CZ TYR A 13 -11.242 -0.130 -9.696 1.00 0.00 C ATOM 146 OH TYR A 13 -12.520 0.157 -10.119 1.00 0.00 O ATOM 0 H TYR A 13 -8.425 -3.107 -7.504 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.641 -2.558 -9.752 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -7.192 -0.855 -7.301 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.561 -0.332 -8.850 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.069 -0.113 -10.807 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.585 -1.229 -6.985 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -10.347 0.401 -11.563 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -11.865 -0.723 -7.739 1.00 0.00 H new ATOM 0 HH TYR A 13 -13.153 -0.019 -9.392 1.00 0.00 H new ATOM 156 N LYS A 14 -4.410 -2.750 -8.686 1.00 0.00 N ATOM 157 CA LYS A 14 -3.100 -3.028 -8.109 1.00 0.00 C ATOM 158 C LYS A 14 -2.053 -2.054 -8.642 1.00 0.00 C ATOM 159 O LYS A 14 -2.096 -1.656 -9.807 1.00 0.00 O ATOM 160 CB LYS A 14 -2.678 -4.466 -8.419 1.00 0.00 C ATOM 161 CG LYS A 14 -3.462 -5.510 -7.642 1.00 0.00 C ATOM 162 CD LYS A 14 -3.515 -6.834 -8.385 1.00 0.00 C ATOM 163 CE LYS A 14 -4.130 -7.930 -7.528 1.00 0.00 C ATOM 164 NZ LYS A 14 -3.291 -8.240 -6.338 1.00 0.00 N ATOM 0 H LYS A 14 -4.395 -2.545 -9.685 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.172 -2.902 -7.029 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.802 -4.650 -9.486 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.617 -4.581 -8.197 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.003 -5.658 -6.665 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.476 -5.149 -7.467 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -4.097 -6.716 -9.299 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.508 -7.126 -8.683 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -5.123 -7.621 -7.202 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -4.257 -8.831 -8.127 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.574 -9.160 -5.944 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.290 -8.277 -6.619 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.422 -7.500 -5.619 1.00 0.00 H new ATOM 178 N CYS A 15 -1.112 -1.675 -7.784 1.00 0.00 N ATOM 179 CA CYS A 15 -0.054 -0.749 -8.168 1.00 0.00 C ATOM 180 C CYS A 15 0.851 -1.368 -9.229 1.00 0.00 C ATOM 181 O CYS A 15 0.919 -2.590 -9.368 1.00 0.00 O ATOM 182 CB CYS A 15 0.775 -0.353 -6.944 1.00 0.00 C ATOM 183 SG CYS A 15 1.880 1.068 -7.223 1.00 0.00 S ATOM 0 H CYS A 15 -1.061 -1.995 -6.817 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.520 0.143 -8.587 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.099 -0.118 -6.121 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.373 -1.209 -6.631 1.00 0.00 H new ATOM 0 HG CYS A 15 2.195 1.603 -6.081 1.00 0.00 H new ATOM 188 N VAL A 16 1.545 -0.516 -9.977 1.00 0.00 N ATOM 189 CA VAL A 16 2.447 -0.978 -11.026 1.00 0.00 C ATOM 190 C VAL A 16 3.903 -0.848 -10.594 1.00 0.00 C ATOM 191 O VAL A 16 4.787 -1.490 -11.160 1.00 0.00 O ATOM 192 CB VAL A 16 2.238 -0.190 -12.333 1.00 0.00 C ATOM 193 CG1 VAL A 16 2.613 1.271 -12.142 1.00 0.00 C ATOM 194 CG2 VAL A 16 3.043 -0.812 -13.464 1.00 0.00 C ATOM 0 H VAL A 16 1.500 0.498 -9.876 1.00 0.00 H new ATOM 0 HA VAL A 16 2.216 -2.028 -11.203 1.00 0.00 H new ATOM 0 HB VAL A 16 1.182 -0.237 -12.600 1.00 0.00 H new ATOM 0 HG11 VAL A 16 2.459 1.811 -13.076 1.00 0.00 H new ATOM 0 HG12 VAL A 16 1.989 1.708 -11.363 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.661 1.343 -11.850 1.00 0.00 H new ATOM 0 HG21 VAL A 16 2.884 -0.243 -14.380 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.102 -0.797 -13.207 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.721 -1.842 -13.616 1.00 0.00 H new ATOM 204 N GLU A 17 4.145 -0.013 -9.588 1.00 0.00 N ATOM 205 CA GLU A 17 5.495 0.201 -9.081 1.00 0.00 C ATOM 206 C GLU A 17 5.907 -0.926 -8.138 1.00 0.00 C ATOM 207 O GLU A 17 6.979 -1.513 -8.285 1.00 0.00 O ATOM 208 CB GLU A 17 5.585 1.545 -8.357 1.00 0.00 C ATOM 209 CG GLU A 17 5.316 2.740 -9.256 1.00 0.00 C ATOM 210 CD GLU A 17 6.331 2.869 -10.375 1.00 0.00 C ATOM 211 OE1 GLU A 17 7.545 2.835 -10.082 1.00 0.00 O ATOM 212 OE2 GLU A 17 5.912 3.003 -11.543 1.00 0.00 O ATOM 0 H GLU A 17 3.424 0.526 -9.108 1.00 0.00 H new ATOM 0 HA GLU A 17 6.178 0.208 -9.931 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.871 1.553 -7.533 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.578 1.647 -7.919 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.318 2.650 -9.685 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.324 3.650 -8.656 1.00 0.00 H new ATOM 219 N CYS A 18 5.047 -1.222 -7.169 1.00 0.00 N ATOM 220 CA CYS A 18 5.320 -2.277 -6.201 1.00 0.00 C ATOM 221 C CYS A 18 4.474 -3.514 -6.490 1.00 0.00 C ATOM 222 O CYS A 18 4.964 -4.641 -6.433 1.00 0.00 O ATOM 223 CB CYS A 18 5.044 -1.778 -4.781 1.00 0.00 C ATOM 224 SG CYS A 18 3.431 -0.957 -4.582 1.00 0.00 S ATOM 0 H CYS A 18 4.155 -0.746 -7.034 1.00 0.00 H new ATOM 0 HA CYS A 18 6.372 -2.550 -6.286 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.097 -2.623 -4.094 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.832 -1.082 -4.492 1.00 0.00 H new ATOM 0 HG CYS A 18 3.221 -0.163 -5.589 1.00 0.00 H new ATOM 229 N GLY A 19 3.201 -3.293 -6.803 1.00 0.00 N ATOM 230 CA GLY A 19 2.307 -4.398 -7.097 1.00 0.00 C ATOM 231 C GLY A 19 1.266 -4.605 -6.016 1.00 0.00 C ATOM 232 O GLY A 19 0.646 -5.666 -5.934 1.00 0.00 O ATOM 0 H GLY A 19 2.773 -2.369 -6.858 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.807 -4.214 -8.048 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.890 -5.311 -7.215 1.00 0.00 H new ATOM 236 N LYS A 20 1.072 -3.590 -5.181 1.00 0.00 N ATOM 237 CA LYS A 20 0.098 -3.664 -4.098 1.00 0.00 C ATOM 238 C LYS A 20 -1.306 -3.905 -4.644 1.00 0.00 C ATOM 239 O LYS A 20 -1.494 -4.068 -5.849 1.00 0.00 O ATOM 240 CB LYS A 20 0.122 -2.374 -3.274 1.00 0.00 C ATOM 241 CG LYS A 20 1.312 -2.273 -2.337 1.00 0.00 C ATOM 242 CD LYS A 20 1.189 -3.241 -1.172 1.00 0.00 C ATOM 243 CE LYS A 20 1.983 -4.515 -1.419 1.00 0.00 C ATOM 244 NZ LYS A 20 3.346 -4.443 -0.825 1.00 0.00 N ATOM 0 H LYS A 20 1.577 -2.705 -5.233 1.00 0.00 H new ATOM 0 HA LYS A 20 0.368 -4.503 -3.457 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.130 -1.520 -3.952 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.796 -2.309 -2.690 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.229 -2.481 -2.888 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.392 -1.254 -1.958 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.544 -2.761 -0.260 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.140 -3.490 -1.014 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.447 -5.365 -0.996 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.063 -4.691 -2.492 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.855 -5.330 -1.015 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.867 -3.648 -1.247 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.270 -4.301 0.202 1.00 0.00 H new ATOM 258 N GLY A 21 -2.289 -3.925 -3.749 1.00 0.00 N ATOM 259 CA GLY A 21 -3.663 -4.145 -4.161 1.00 0.00 C ATOM 260 C GLY A 21 -4.653 -3.364 -3.320 1.00 0.00 C ATOM 261 O GLY A 21 -4.683 -3.502 -2.097 1.00 0.00 O ATOM 0 H GLY A 21 -2.158 -3.793 -2.746 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -3.775 -3.860 -5.207 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -3.893 -5.208 -4.094 1.00 0.00 H new ATOM 265 N TYR A 22 -5.464 -2.542 -3.975 1.00 0.00 N ATOM 266 CA TYR A 22 -6.457 -1.732 -3.279 1.00 0.00 C ATOM 267 C TYR A 22 -7.861 -2.026 -3.799 1.00 0.00 C ATOM 268 O TYR A 22 -8.097 -2.046 -5.007 1.00 0.00 O ATOM 269 CB TYR A 22 -6.141 -0.245 -3.445 1.00 0.00 C ATOM 270 CG TYR A 22 -4.958 0.218 -2.625 1.00 0.00 C ATOM 271 CD1 TYR A 22 -3.658 0.032 -3.077 1.00 0.00 C ATOM 272 CD2 TYR A 22 -5.141 0.842 -1.397 1.00 0.00 C ATOM 273 CE1 TYR A 22 -2.574 0.452 -2.331 1.00 0.00 C ATOM 274 CE2 TYR A 22 -4.063 1.267 -0.644 1.00 0.00 C ATOM 275 CZ TYR A 22 -2.782 1.069 -1.115 1.00 0.00 C ATOM 276 OH TYR A 22 -1.705 1.491 -0.369 1.00 0.00 O ATOM 0 H TYR A 22 -5.454 -2.419 -4.987 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.420 -1.988 -2.220 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -5.946 -0.039 -4.497 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -7.018 0.338 -3.163 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -3.492 -0.450 -4.029 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -6.143 0.997 -1.025 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -1.570 0.298 -2.698 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -4.223 1.751 0.308 1.00 0.00 H new ATOM 0 HH TYR A 22 -2.024 1.906 0.460 1.00 0.00 H new ATOM 286 N LYS A 23 -8.791 -2.254 -2.877 1.00 0.00 N ATOM 287 CA LYS A 23 -10.173 -2.545 -3.239 1.00 0.00 C ATOM 288 C LYS A 23 -10.697 -1.526 -4.247 1.00 0.00 C ATOM 289 O LYS A 23 -11.318 -1.891 -5.245 1.00 0.00 O ATOM 290 CB LYS A 23 -11.059 -2.547 -1.992 1.00 0.00 C ATOM 291 CG LYS A 23 -12.512 -2.884 -2.278 1.00 0.00 C ATOM 292 CD LYS A 23 -13.324 -1.636 -2.582 1.00 0.00 C ATOM 293 CE LYS A 23 -13.650 -0.861 -1.314 1.00 0.00 C ATOM 294 NZ LYS A 23 -14.590 -1.609 -0.434 1.00 0.00 N ATOM 0 H LYS A 23 -8.612 -2.243 -1.873 1.00 0.00 H new ATOM 0 HA LYS A 23 -10.202 -3.533 -3.699 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -10.662 -3.267 -1.276 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -11.009 -1.566 -1.519 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -12.568 -3.570 -3.123 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -12.943 -3.399 -1.420 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -12.768 -0.997 -3.268 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -14.249 -1.916 -3.087 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -12.729 -0.653 -0.769 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -14.088 0.101 -1.579 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -15.049 -0.948 0.225 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -15.314 -2.076 -1.017 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -14.064 -2.326 0.105 1.00 0.00 H new ATOM 308 N ARG A 24 -10.443 -0.250 -3.978 1.00 0.00 N ATOM 309 CA ARG A 24 -10.889 0.820 -4.861 1.00 0.00 C ATOM 310 C ARG A 24 -9.699 1.564 -5.460 1.00 0.00 C ATOM 311 O ARG A 24 -8.745 1.896 -4.756 1.00 0.00 O ATOM 312 CB ARG A 24 -11.785 1.799 -4.099 1.00 0.00 C ATOM 313 CG ARG A 24 -12.173 3.026 -4.908 1.00 0.00 C ATOM 314 CD ARG A 24 -13.484 3.623 -4.421 1.00 0.00 C ATOM 315 NE ARG A 24 -14.631 2.800 -4.793 1.00 0.00 N ATOM 316 CZ ARG A 24 -15.876 3.058 -4.408 1.00 0.00 C ATOM 317 NH1 ARG A 24 -16.133 4.110 -3.643 1.00 0.00 N ATOM 318 NH2 ARG A 24 -16.868 2.262 -4.788 1.00 0.00 N ATOM 0 H ARG A 24 -9.931 0.068 -3.155 1.00 0.00 H new ATOM 0 HA ARG A 24 -11.461 0.371 -5.673 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -12.691 1.280 -3.785 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -11.271 2.119 -3.193 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -11.383 3.774 -4.838 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -12.264 2.756 -5.960 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -13.452 3.732 -3.337 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -13.604 4.623 -4.838 1.00 0.00 H new ATOM 0 HE ARG A 24 -14.468 1.982 -5.381 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -15.374 4.724 -3.348 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -17.090 4.305 -3.349 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -16.675 1.451 -5.376 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -17.824 2.461 -4.492 1.00 0.00 H new ATOM 332 N ARG A 25 -9.762 1.821 -6.762 1.00 0.00 N ATOM 333 CA ARG A 25 -8.689 2.523 -7.455 1.00 0.00 C ATOM 334 C ARG A 25 -8.343 3.827 -6.742 1.00 0.00 C ATOM 335 O ARG A 25 -7.170 4.155 -6.558 1.00 0.00 O ATOM 336 CB ARG A 25 -9.091 2.812 -8.903 1.00 0.00 C ATOM 337 CG ARG A 25 -10.072 3.965 -9.044 1.00 0.00 C ATOM 338 CD ARG A 25 -10.571 4.099 -10.474 1.00 0.00 C ATOM 339 NE ARG A 25 -11.324 5.334 -10.677 1.00 0.00 N ATOM 340 CZ ARG A 25 -10.755 6.521 -10.856 1.00 0.00 C ATOM 341 NH1 ARG A 25 -9.434 6.633 -10.859 1.00 0.00 N ATOM 342 NH2 ARG A 25 -11.508 7.599 -11.035 1.00 0.00 N ATOM 0 H ARG A 25 -10.545 1.553 -7.358 1.00 0.00 H new ATOM 0 HA ARG A 25 -7.808 1.882 -7.451 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -8.195 3.035 -9.482 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -9.534 1.914 -9.334 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -10.918 3.808 -8.375 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -9.591 4.893 -8.737 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -9.723 4.075 -11.158 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -11.202 3.245 -10.719 1.00 0.00 H new ATOM 0 HE ARG A 25 -12.343 5.282 -10.682 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -8.852 5.806 -10.724 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -9.000 7.546 -10.997 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -12.525 7.517 -11.035 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -11.070 8.510 -11.172 1.00 0.00 H new ATOM 356 N LEU A 26 -9.372 4.568 -6.344 1.00 0.00 N ATOM 357 CA LEU A 26 -9.177 5.837 -5.651 1.00 0.00 C ATOM 358 C LEU A 26 -8.093 5.715 -4.585 1.00 0.00 C ATOM 359 O LEU A 26 -7.169 6.527 -4.529 1.00 0.00 O ATOM 360 CB LEU A 26 -10.488 6.297 -5.011 1.00 0.00 C ATOM 361 CG LEU A 26 -10.684 7.809 -4.894 1.00 0.00 C ATOM 362 CD1 LEU A 26 -9.707 8.397 -3.887 1.00 0.00 C ATOM 363 CD2 LEU A 26 -10.518 8.475 -6.252 1.00 0.00 C ATOM 0 H LEU A 26 -10.349 4.312 -6.489 1.00 0.00 H new ATOM 0 HA LEU A 26 -8.857 6.578 -6.384 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -11.315 5.887 -5.591 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -10.553 5.864 -4.013 1.00 0.00 H new ATOM 0 HG LEU A 26 -11.697 7.999 -4.540 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -9.861 9.474 -3.817 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -9.873 7.942 -2.910 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -8.686 8.197 -4.211 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -10.661 9.551 -6.150 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -9.517 8.277 -6.635 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -11.257 8.075 -6.946 1.00 0.00 H new ATOM 375 N ASP A 27 -8.212 4.695 -3.742 1.00 0.00 N ATOM 376 CA ASP A 27 -7.240 4.465 -2.679 1.00 0.00 C ATOM 377 C ASP A 27 -5.839 4.284 -3.254 1.00 0.00 C ATOM 378 O ASP A 27 -4.879 4.896 -2.784 1.00 0.00 O ATOM 379 CB ASP A 27 -7.631 3.235 -1.859 1.00 0.00 C ATOM 380 CG ASP A 27 -8.808 3.501 -0.941 1.00 0.00 C ATOM 381 OD1 ASP A 27 -9.825 4.041 -1.423 1.00 0.00 O ATOM 382 OD2 ASP A 27 -8.711 3.170 0.259 1.00 0.00 O ATOM 0 H ASP A 27 -8.971 4.015 -3.774 1.00 0.00 H new ATOM 0 HA ASP A 27 -7.236 5.339 -2.028 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -7.878 2.416 -2.534 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -6.776 2.911 -1.265 1.00 0.00 H new ATOM 387 N LEU A 28 -5.728 3.439 -4.273 1.00 0.00 N ATOM 388 CA LEU A 28 -4.443 3.175 -4.913 1.00 0.00 C ATOM 389 C LEU A 28 -3.839 4.460 -5.470 1.00 0.00 C ATOM 390 O LEU A 28 -2.679 4.778 -5.206 1.00 0.00 O ATOM 391 CB LEU A 28 -4.610 2.148 -6.034 1.00 0.00 C ATOM 392 CG LEU A 28 -3.458 2.054 -7.035 1.00 0.00 C ATOM 393 CD1 LEU A 28 -2.447 1.009 -6.589 1.00 0.00 C ATOM 394 CD2 LEU A 28 -3.985 1.730 -8.425 1.00 0.00 C ATOM 0 H LEU A 28 -6.512 2.925 -4.674 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.765 2.773 -4.160 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.753 1.167 -5.582 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.523 2.383 -6.582 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.956 3.021 -7.075 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.635 0.956 -7.314 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.046 1.284 -5.613 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.935 0.037 -6.520 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.151 1.667 -9.125 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.512 0.776 -8.401 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.670 2.515 -8.746 1.00 0.00 H new ATOM 406 N ASP A 29 -4.633 5.195 -6.241 1.00 0.00 N ATOM 407 CA ASP A 29 -4.177 6.448 -6.833 1.00 0.00 C ATOM 408 C ASP A 29 -3.509 7.333 -5.786 1.00 0.00 C ATOM 409 O ASP A 29 -2.565 8.064 -6.086 1.00 0.00 O ATOM 410 CB ASP A 29 -5.351 7.191 -7.472 1.00 0.00 C ATOM 411 CG ASP A 29 -4.923 8.052 -8.644 1.00 0.00 C ATOM 412 OD1 ASP A 29 -4.669 7.492 -9.730 1.00 0.00 O ATOM 413 OD2 ASP A 29 -4.840 9.287 -8.474 1.00 0.00 O ATOM 0 H ASP A 29 -5.595 4.945 -6.471 1.00 0.00 H new ATOM 0 HA ASP A 29 -3.443 6.211 -7.604 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -6.095 6.468 -7.808 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -5.832 7.818 -6.721 1.00 0.00 H new ATOM 418 N PHE A 30 -4.005 7.262 -4.555 1.00 0.00 N ATOM 419 CA PHE A 30 -3.457 8.058 -3.463 1.00 0.00 C ATOM 420 C PHE A 30 -2.173 7.434 -2.925 1.00 0.00 C ATOM 421 O PHE A 30 -1.344 8.114 -2.321 1.00 0.00 O ATOM 422 CB PHE A 30 -4.484 8.192 -2.336 1.00 0.00 C ATOM 423 CG PHE A 30 -4.363 9.474 -1.564 1.00 0.00 C ATOM 424 CD1 PHE A 30 -3.377 9.630 -0.604 1.00 0.00 C ATOM 425 CD2 PHE A 30 -5.237 10.524 -1.798 1.00 0.00 C ATOM 426 CE1 PHE A 30 -3.263 10.810 0.108 1.00 0.00 C ATOM 427 CE2 PHE A 30 -5.128 11.706 -1.090 1.00 0.00 C ATOM 428 CZ PHE A 30 -4.140 11.848 -0.134 1.00 0.00 C ATOM 0 H PHE A 30 -4.785 6.661 -4.289 1.00 0.00 H new ATOM 0 HA PHE A 30 -3.223 9.049 -3.852 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -5.486 8.125 -2.759 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -4.371 7.352 -1.650 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -2.689 8.821 -0.409 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -6.012 10.417 -2.542 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -2.488 10.919 0.853 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -5.814 12.517 -1.284 1.00 0.00 H new ATOM 0 HZ PHE A 30 -4.054 12.770 0.423 1.00 0.00 H new ATOM 438 N HIS A 31 -2.016 6.133 -3.149 1.00 0.00 N ATOM 439 CA HIS A 31 -0.834 5.415 -2.687 1.00 0.00 C ATOM 440 C HIS A 31 0.384 5.773 -3.534 1.00 0.00 C ATOM 441 O HIS A 31 1.449 6.088 -3.003 1.00 0.00 O ATOM 442 CB HIS A 31 -1.076 3.906 -2.734 1.00 0.00 C ATOM 443 CG HIS A 31 0.172 3.105 -2.946 1.00 0.00 C ATOM 444 ND1 HIS A 31 1.059 2.811 -1.932 1.00 0.00 N ATOM 445 CD2 HIS A 31 0.678 2.534 -4.064 1.00 0.00 C ATOM 446 CE1 HIS A 31 2.058 2.096 -2.417 1.00 0.00 C ATOM 447 NE2 HIS A 31 1.850 1.913 -3.709 1.00 0.00 N ATOM 0 H HIS A 31 -2.693 5.555 -3.648 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.639 5.712 -1.656 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.545 3.592 -1.801 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.781 3.684 -3.535 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.959 3.101 -0.959 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.241 2.562 -5.051 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.901 1.724 -1.854 1.00 0.00 H new ATOM 455 N GLN A 32 0.219 5.722 -4.851 1.00 0.00 N ATOM 456 CA GLN A 32 1.305 6.039 -5.770 1.00 0.00 C ATOM 457 C GLN A 32 2.044 7.297 -5.325 1.00 0.00 C ATOM 458 O GLN A 32 3.199 7.513 -5.693 1.00 0.00 O ATOM 459 CB GLN A 32 0.764 6.227 -7.189 1.00 0.00 C ATOM 460 CG GLN A 32 0.313 4.931 -7.844 1.00 0.00 C ATOM 461 CD GLN A 32 -0.617 5.164 -9.018 1.00 0.00 C ATOM 462 OE1 GLN A 32 -0.478 6.144 -9.750 1.00 0.00 O ATOM 463 NE2 GLN A 32 -1.574 4.262 -9.204 1.00 0.00 N ATOM 0 H GLN A 32 -0.657 5.464 -5.306 1.00 0.00 H new ATOM 0 HA GLN A 32 2.007 5.205 -5.764 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.076 6.921 -7.160 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.536 6.687 -7.806 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.188 4.376 -8.183 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.191 4.310 -7.103 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.653 3.465 -8.573 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.230 4.367 -9.978 1.00 0.00 H new ATOM 472 N ARG A 33 1.371 8.124 -4.532 1.00 0.00 N ATOM 473 CA ARG A 33 1.963 9.361 -4.038 1.00 0.00 C ATOM 474 C ARG A 33 3.371 9.114 -3.503 1.00 0.00 C ATOM 475 O ARG A 33 4.236 9.987 -3.575 1.00 0.00 O ATOM 476 CB ARG A 33 1.088 9.968 -2.940 1.00 0.00 C ATOM 477 CG ARG A 33 -0.159 10.659 -3.468 1.00 0.00 C ATOM 478 CD ARG A 33 -0.715 11.651 -2.458 1.00 0.00 C ATOM 479 NE ARG A 33 0.127 12.838 -2.336 1.00 0.00 N ATOM 480 CZ ARG A 33 -0.245 13.939 -1.693 1.00 0.00 C ATOM 481 NH1 ARG A 33 -1.437 14.005 -1.118 1.00 0.00 N ATOM 482 NH2 ARG A 33 0.578 14.978 -1.625 1.00 0.00 N ATOM 0 H ARG A 33 0.415 7.960 -4.218 1.00 0.00 H new ATOM 0 HA ARG A 33 2.027 10.061 -4.871 1.00 0.00 H new ATOM 0 HB2 ARG A 33 0.791 9.181 -2.247 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.679 10.687 -2.372 1.00 0.00 H new ATOM 0 HG2 ARG A 33 0.077 11.178 -4.397 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -0.918 9.913 -3.703 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -1.720 11.949 -2.758 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -0.803 11.167 -1.485 1.00 0.00 H new ATOM 0 HE ARG A 33 1.051 12.821 -2.768 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -2.072 13.209 -1.168 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -1.719 14.852 -0.625 1.00 0.00 H new ATOM 0 HH21 ARG A 33 1.496 14.931 -2.067 1.00 0.00 H new ATOM 0 HH22 ARG A 33 0.292 15.824 -1.131 1.00 0.00 H new ATOM 496 N VAL A 34 3.593 7.919 -2.965 1.00 0.00 N ATOM 497 CA VAL A 34 4.895 7.556 -2.418 1.00 0.00 C ATOM 498 C VAL A 34 5.897 7.267 -3.530 1.00 0.00 C ATOM 499 O VAL A 34 7.078 7.594 -3.417 1.00 0.00 O ATOM 500 CB VAL A 34 4.794 6.324 -1.500 1.00 0.00 C ATOM 501 CG1 VAL A 34 3.706 6.524 -0.456 1.00 0.00 C ATOM 502 CG2 VAL A 34 4.535 5.069 -2.319 1.00 0.00 C ATOM 0 H VAL A 34 2.888 7.185 -2.896 1.00 0.00 H new ATOM 0 HA VAL A 34 5.242 8.408 -1.833 1.00 0.00 H new ATOM 0 HB VAL A 34 5.744 6.201 -0.980 1.00 0.00 H new ATOM 0 HG11 VAL A 34 3.649 5.643 0.184 1.00 0.00 H new ATOM 0 HG12 VAL A 34 3.940 7.399 0.151 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.748 6.674 -0.953 1.00 0.00 H new ATOM 0 HG21 VAL A 34 4.467 4.208 -1.654 1.00 0.00 H new ATOM 0 HG22 VAL A 34 3.599 5.179 -2.867 1.00 0.00 H new ATOM 0 HG23 VAL A 34 5.353 4.919 -3.023 1.00 0.00 H new ATOM 512 N HIS A 35 5.417 6.651 -4.606 1.00 0.00 N ATOM 513 CA HIS A 35 6.271 6.318 -5.741 1.00 0.00 C ATOM 514 C HIS A 35 6.634 7.570 -6.534 1.00 0.00 C ATOM 515 O HIS A 35 7.729 7.671 -7.088 1.00 0.00 O ATOM 516 CB HIS A 35 5.573 5.308 -6.652 1.00 0.00 C ATOM 517 CG HIS A 35 5.423 3.950 -6.038 1.00 0.00 C ATOM 518 ND1 HIS A 35 6.482 3.087 -5.851 1.00 0.00 N ATOM 519 CD2 HIS A 35 4.329 3.308 -5.564 1.00 0.00 C ATOM 520 CE1 HIS A 35 6.046 1.973 -5.291 1.00 0.00 C ATOM 521 NE2 HIS A 35 4.743 2.082 -5.106 1.00 0.00 N ATOM 0 H HIS A 35 4.442 6.372 -4.716 1.00 0.00 H new ATOM 0 HA HIS A 35 7.189 5.875 -5.355 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.586 5.690 -6.915 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.138 5.218 -7.580 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.319 3.690 -5.549 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.652 1.118 -5.029 1.00 0.00 H new ATOM 0 HE2 HIS A 35 4.142 1.371 -4.690 1.00 0.00 H new ATOM 529 N THR A 36 5.707 8.522 -6.584 1.00 0.00 N ATOM 530 CA THR A 36 5.929 9.766 -7.310 1.00 0.00 C ATOM 531 C THR A 36 6.745 10.750 -6.479 1.00 0.00 C ATOM 532 O THR A 36 7.810 11.199 -6.900 1.00 0.00 O ATOM 533 CB THR A 36 4.597 10.429 -7.709 1.00 0.00 C ATOM 534 OG1 THR A 36 3.684 10.397 -6.605 1.00 0.00 O ATOM 535 CG2 THR A 36 3.978 9.723 -8.906 1.00 0.00 C ATOM 0 H THR A 36 4.796 8.455 -6.130 1.00 0.00 H new ATOM 0 HA THR A 36 6.484 9.510 -8.213 1.00 0.00 H new ATOM 0 HB THR A 36 4.800 11.464 -7.983 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.188 10.359 -5.765 1.00 0.00 H new ATOM 0 HG21 THR A 36 3.038 10.209 -9.169 1.00 0.00 H new ATOM 0 HG22 THR A 36 4.663 9.774 -9.753 1.00 0.00 H new ATOM 0 HG23 THR A 36 3.789 8.679 -8.655 1.00 0.00 H new