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 143:sc= -0.546 USER MOD Set 1.2: A 17 GLN : amide:sc= 0 X(o=-2.7,f=-2.4) USER MOD Set 1.3: A 18 CYS SG : rot -34:sc= -0.089 USER MOD Set 1.4: A 31 HIS : no HD1:sc= -2.03! X(o=-2.7!,f=-2.4) USER MOD Single : A 13 TYR OH : rot 180:sc=-0.00274 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 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= -0.508 K(o=-0.51,f=-3.6!) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 125 N PRO A 12 -1.190 13.544 -4.931 1.00 0.00 N ATOM 126 CA PRO A 12 -0.946 13.221 -3.523 1.00 0.00 C ATOM 127 C PRO A 12 -0.971 11.719 -3.261 1.00 0.00 C ATOM 128 O PRO A 12 -0.140 11.194 -2.519 1.00 0.00 O ATOM 129 CB PRO A 12 -2.103 13.910 -2.795 1.00 0.00 C ATOM 130 CG PRO A 12 -3.188 14.005 -3.811 1.00 0.00 C ATOM 131 CD PRO A 12 -2.499 14.188 -5.136 1.00 0.00 C ATOM 0 HA PRO A 12 0.039 13.551 -3.194 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -2.423 13.334 -1.927 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -1.812 14.896 -2.434 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.802 13.105 -3.811 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -3.851 14.843 -3.597 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.056 13.718 -5.947 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.393 15.242 -5.392 1.00 0.00 H new ATOM 139 N TYR A 13 -1.928 11.032 -3.874 1.00 0.00 N ATOM 140 CA TYR A 13 -2.062 9.590 -3.705 1.00 0.00 C ATOM 141 C TYR A 13 -1.537 8.846 -4.929 1.00 0.00 C ATOM 142 O TYR A 13 -1.671 9.315 -6.059 1.00 0.00 O ATOM 143 CB TYR A 13 -3.525 9.218 -3.457 1.00 0.00 C ATOM 144 CG TYR A 13 -4.189 10.053 -2.385 1.00 0.00 C ATOM 145 CD1 TYR A 13 -3.979 9.785 -1.038 1.00 0.00 C ATOM 146 CD2 TYR A 13 -5.025 11.111 -2.721 1.00 0.00 C ATOM 147 CE1 TYR A 13 -4.585 10.545 -0.056 1.00 0.00 C ATOM 148 CE2 TYR A 13 -5.634 11.877 -1.745 1.00 0.00 C ATOM 149 CZ TYR A 13 -5.411 11.590 -0.415 1.00 0.00 C ATOM 150 OH TYR A 13 -6.015 12.350 0.560 1.00 0.00 O ATOM 0 H TYR A 13 -2.623 11.450 -4.493 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.467 9.295 -2.841 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.082 9.327 -4.388 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.581 8.167 -3.174 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.331 8.969 -0.754 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.202 11.338 -3.762 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -4.413 10.322 0.987 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.281 12.696 -2.023 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.563 13.046 0.140 1.00 0.00 H new ATOM 160 N GLY A 14 -0.938 7.682 -4.695 1.00 0.00 N ATOM 161 CA GLY A 14 -0.402 6.891 -5.788 1.00 0.00 C ATOM 162 C GLY A 14 -0.147 5.451 -5.390 1.00 0.00 C ATOM 163 O GLY A 14 0.442 5.184 -4.342 1.00 0.00 O ATOM 0 H GLY A 14 -0.814 7.273 -3.769 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -1.099 6.915 -6.626 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.529 7.339 -6.135 1.00 0.00 H new ATOM 167 N CYS A 15 -0.592 4.520 -6.226 1.00 0.00 N ATOM 168 CA CYS A 15 -0.411 3.099 -5.956 1.00 0.00 C ATOM 169 C CYS A 15 1.044 2.687 -6.163 1.00 0.00 C ATOM 170 O CYS A 15 1.665 3.045 -7.164 1.00 0.00 O ATOM 171 CB CYS A 15 -1.322 2.266 -6.861 1.00 0.00 C ATOM 172 SG CYS A 15 -1.179 0.468 -6.607 1.00 0.00 S ATOM 0 H CYS A 15 -1.081 4.724 -7.097 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.678 2.916 -4.915 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.356 2.565 -6.691 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.090 2.495 -7.901 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.351 -0.081 -6.724 1.00 0.00 H new ATOM 177 N SER A 16 1.581 1.932 -5.210 1.00 0.00 N ATOM 178 CA SER A 16 2.963 1.474 -5.286 1.00 0.00 C ATOM 179 C SER A 16 3.062 0.174 -6.078 1.00 0.00 C ATOM 180 O SER A 16 4.116 -0.154 -6.623 1.00 0.00 O ATOM 181 CB SER A 16 3.533 1.272 -3.881 1.00 0.00 C ATOM 182 OG SER A 16 3.091 0.048 -3.322 1.00 0.00 O ATOM 0 H SER A 16 1.080 1.625 -4.376 1.00 0.00 H new ATOM 0 HA SER A 16 3.545 2.238 -5.801 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.622 1.284 -3.922 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.229 2.099 -3.240 1.00 0.00 H new ATOM 0 HG SER A 16 3.471 -0.058 -2.425 1.00 0.00 H new ATOM 188 N GLN A 17 1.956 -0.561 -6.138 1.00 0.00 N ATOM 189 CA GLN A 17 1.918 -1.826 -6.863 1.00 0.00 C ATOM 190 C GLN A 17 2.019 -1.594 -8.367 1.00 0.00 C ATOM 191 O GLN A 17 2.647 -2.373 -9.085 1.00 0.00 O ATOM 192 CB GLN A 17 0.632 -2.586 -6.537 1.00 0.00 C ATOM 193 CG GLN A 17 0.525 -3.004 -5.079 1.00 0.00 C ATOM 194 CD GLN A 17 -0.867 -3.477 -4.708 1.00 0.00 C ATOM 195 OE1 GLN A 17 -1.109 -4.676 -4.564 1.00 0.00 O ATOM 196 NE2 GLN A 17 -1.790 -2.536 -4.551 1.00 0.00 N ATOM 0 H GLN A 17 1.075 -0.303 -5.694 1.00 0.00 H new ATOM 0 HA GLN A 17 2.774 -2.423 -6.548 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -0.224 -1.961 -6.791 1.00 0.00 H new ATOM 0 HB3 GLN A 17 0.575 -3.474 -7.166 1.00 0.00 H new ATOM 0 HG2 GLN A 17 1.241 -3.802 -4.880 1.00 0.00 H new ATOM 0 HG3 GLN A 17 0.800 -2.163 -4.443 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -1.545 -1.554 -4.680 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -2.744 -2.795 -4.301 1.00 0.00 H new ATOM 205 N CYS A 18 1.396 -0.519 -8.838 1.00 0.00 N ATOM 206 CA CYS A 18 1.414 -0.184 -10.256 1.00 0.00 C ATOM 207 C CYS A 18 1.452 1.328 -10.458 1.00 0.00 C ATOM 208 O CYS A 18 0.846 2.082 -9.697 1.00 0.00 O ATOM 209 CB CYS A 18 0.187 -0.772 -10.956 1.00 0.00 C ATOM 210 SG CYS A 18 -1.402 -0.148 -10.319 1.00 0.00 S ATOM 0 H CYS A 18 0.872 0.135 -8.257 1.00 0.00 H new ATOM 0 HA CYS A 18 2.315 -0.614 -10.693 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.250 -0.553 -12.022 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.207 -1.857 -10.852 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.300 0.077 -9.043 1.00 0.00 H new ATOM 215 N ALA A 19 2.170 1.764 -11.489 1.00 0.00 N ATOM 216 CA ALA A 19 2.286 3.185 -11.792 1.00 0.00 C ATOM 217 C ALA A 19 0.914 3.814 -12.009 1.00 0.00 C ATOM 218 O ALA A 19 0.464 3.973 -13.144 1.00 0.00 O ATOM 219 CB ALA A 19 3.163 3.393 -13.018 1.00 0.00 C ATOM 0 H ALA A 19 2.680 1.153 -12.128 1.00 0.00 H new ATOM 0 HA ALA A 19 2.751 3.676 -10.938 1.00 0.00 H new ATOM 0 HB1 ALA A 19 3.241 4.459 -13.233 1.00 0.00 H new ATOM 0 HB2 ALA A 19 4.157 2.988 -12.828 1.00 0.00 H new ATOM 0 HB3 ALA A 19 2.720 2.882 -13.873 1.00 0.00 H new ATOM 225 N LYS A 20 0.252 4.170 -10.913 1.00 0.00 N ATOM 226 CA LYS A 20 -1.070 4.782 -10.982 1.00 0.00 C ATOM 227 C LYS A 20 -1.227 5.858 -9.913 1.00 0.00 C ATOM 228 O LYS A 20 -0.799 5.682 -8.771 1.00 0.00 O ATOM 229 CB LYS A 20 -2.157 3.718 -10.814 1.00 0.00 C ATOM 230 CG LYS A 20 -2.267 2.769 -11.994 1.00 0.00 C ATOM 231 CD LYS A 20 -3.600 2.041 -12.002 1.00 0.00 C ATOM 232 CE LYS A 20 -4.670 2.843 -12.727 1.00 0.00 C ATOM 233 NZ LYS A 20 -5.909 2.047 -12.944 1.00 0.00 N ATOM 0 H LYS A 20 0.610 4.045 -9.966 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.176 5.249 -11.961 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.952 3.141 -9.912 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.117 4.212 -10.665 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.151 3.327 -12.923 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.455 2.043 -11.955 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -3.483 1.070 -12.484 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -3.918 1.851 -10.977 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -4.909 3.736 -12.149 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -4.282 3.180 -13.688 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -6.613 2.629 -13.441 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -5.687 1.208 -13.517 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -6.294 1.747 -12.026 1.00 0.00 H new ATOM 247 N THR A 21 -1.845 6.974 -10.289 1.00 0.00 N ATOM 248 CA THR A 21 -2.059 8.078 -9.362 1.00 0.00 C ATOM 249 C THR A 21 -3.535 8.452 -9.283 1.00 0.00 C ATOM 250 O THR A 21 -4.272 8.319 -10.260 1.00 0.00 O ATOM 251 CB THR A 21 -1.248 9.322 -9.773 1.00 0.00 C ATOM 252 OG1 THR A 21 -1.413 9.574 -11.173 1.00 0.00 O ATOM 253 CG2 THR A 21 0.228 9.134 -9.457 1.00 0.00 C ATOM 0 H THR A 21 -2.206 7.137 -11.229 1.00 0.00 H new ATOM 0 HA THR A 21 -1.720 7.739 -8.383 1.00 0.00 H new ATOM 0 HB THR A 21 -1.619 10.175 -9.205 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.896 10.367 -11.426 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.780 10.025 -9.756 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.353 8.972 -8.386 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.610 8.271 -10.002 1.00 0.00 H new ATOM 261 N PHE A 22 -3.960 8.920 -8.115 1.00 0.00 N ATOM 262 CA PHE A 22 -5.349 9.313 -7.908 1.00 0.00 C ATOM 263 C PHE A 22 -5.435 10.612 -7.112 1.00 0.00 C ATOM 264 O PHE A 22 -4.875 10.722 -6.021 1.00 0.00 O ATOM 265 CB PHE A 22 -6.112 8.204 -7.180 1.00 0.00 C ATOM 266 CG PHE A 22 -5.740 6.822 -7.635 1.00 0.00 C ATOM 267 CD1 PHE A 22 -6.379 6.239 -8.717 1.00 0.00 C ATOM 268 CD2 PHE A 22 -4.751 6.106 -6.980 1.00 0.00 C ATOM 269 CE1 PHE A 22 -6.038 4.967 -9.138 1.00 0.00 C ATOM 270 CE2 PHE A 22 -4.405 4.834 -7.397 1.00 0.00 C ATOM 271 CZ PHE A 22 -5.051 4.264 -8.477 1.00 0.00 C ATOM 0 H PHE A 22 -3.362 9.037 -7.297 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.803 9.476 -8.885 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.925 8.288 -6.109 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.182 8.351 -7.329 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -7.152 6.784 -9.238 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.245 6.547 -6.134 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -6.543 4.524 -9.983 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -3.631 4.287 -6.879 1.00 0.00 H new ATOM 0 HZ PHE A 22 -4.784 3.270 -8.804 1.00 0.00 H new ATOM 281 N SER A 23 -6.139 11.594 -7.667 1.00 0.00 N ATOM 282 CA SER A 23 -6.295 12.887 -7.012 1.00 0.00 C ATOM 283 C SER A 23 -7.057 12.742 -5.698 1.00 0.00 C ATOM 284 O SER A 23 -6.714 13.370 -4.695 1.00 0.00 O ATOM 285 CB SER A 23 -7.026 13.865 -7.934 1.00 0.00 C ATOM 286 OG SER A 23 -6.803 15.206 -7.535 1.00 0.00 O ATOM 0 H SER A 23 -6.610 11.518 -8.569 1.00 0.00 H new ATOM 0 HA SER A 23 -5.301 13.278 -6.794 1.00 0.00 H new ATOM 0 HB2 SER A 23 -6.685 13.726 -8.960 1.00 0.00 H new ATOM 0 HB3 SER A 23 -8.095 13.652 -7.922 1.00 0.00 H new ATOM 0 HG SER A 23 -7.279 15.811 -8.141 1.00 0.00 H new ATOM 292 N LEU A 24 -8.093 11.911 -5.711 1.00 0.00 N ATOM 293 CA LEU A 24 -8.906 11.683 -4.522 1.00 0.00 C ATOM 294 C LEU A 24 -8.482 10.402 -3.811 1.00 0.00 C ATOM 295 O LEU A 24 -8.123 9.413 -4.450 1.00 0.00 O ATOM 296 CB LEU A 24 -10.386 11.604 -4.899 1.00 0.00 C ATOM 297 CG LEU A 24 -10.955 12.815 -5.640 1.00 0.00 C ATOM 298 CD1 LEU A 24 -12.357 12.518 -6.149 1.00 0.00 C ATOM 299 CD2 LEU A 24 -10.962 14.038 -4.735 1.00 0.00 C ATOM 0 H LEU A 24 -8.390 11.384 -6.532 1.00 0.00 H new ATOM 0 HA LEU A 24 -8.755 12.522 -3.842 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -10.536 10.720 -5.519 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -10.965 11.456 -3.988 1.00 0.00 H new ATOM 0 HG LEU A 24 -10.316 13.026 -6.498 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -12.746 13.391 -6.674 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -12.324 11.669 -6.832 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -13.007 12.281 -5.307 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -11.370 14.890 -5.278 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -11.578 13.838 -3.858 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -9.943 14.263 -4.419 1.00 0.00 H new ATOM 311 N LYS A 25 -8.528 10.425 -2.483 1.00 0.00 N ATOM 312 CA LYS A 25 -8.152 9.265 -1.683 1.00 0.00 C ATOM 313 C LYS A 25 -9.102 8.099 -1.936 1.00 0.00 C ATOM 314 O LYS A 25 -8.669 6.961 -2.114 1.00 0.00 O ATOM 315 CB LYS A 25 -8.153 9.624 -0.195 1.00 0.00 C ATOM 316 CG LYS A 25 -7.328 8.677 0.659 1.00 0.00 C ATOM 317 CD LYS A 25 -7.827 8.643 2.094 1.00 0.00 C ATOM 318 CE LYS A 25 -6.804 8.010 3.025 1.00 0.00 C ATOM 319 NZ LYS A 25 -7.263 8.020 4.442 1.00 0.00 N ATOM 0 H LYS A 25 -8.822 11.235 -1.938 1.00 0.00 H new ATOM 0 HA LYS A 25 -7.147 8.962 -1.977 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.769 10.637 -0.074 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -9.180 9.627 0.169 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -7.369 7.674 0.235 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -6.283 8.988 0.643 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -8.046 9.657 2.428 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -8.761 8.083 2.143 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -6.614 6.983 2.712 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -5.859 8.547 2.945 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -6.539 7.580 5.045 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -7.420 9.001 4.749 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -8.152 7.486 4.523 1.00 0.00 H new ATOM 333 N SER A 26 -10.399 8.391 -1.952 1.00 0.00 N ATOM 334 CA SER A 26 -11.410 7.366 -2.182 1.00 0.00 C ATOM 335 C SER A 26 -11.034 6.487 -3.371 1.00 0.00 C ATOM 336 O SER A 26 -11.113 5.261 -3.299 1.00 0.00 O ATOM 337 CB SER A 26 -12.776 8.012 -2.422 1.00 0.00 C ATOM 338 OG SER A 26 -13.827 7.133 -2.058 1.00 0.00 O ATOM 0 H SER A 26 -10.774 9.329 -1.808 1.00 0.00 H new ATOM 0 HA SER A 26 -11.464 6.738 -1.292 1.00 0.00 H new ATOM 0 HB2 SER A 26 -12.852 8.934 -1.845 1.00 0.00 H new ATOM 0 HB3 SER A 26 -12.873 8.285 -3.473 1.00 0.00 H new ATOM 0 HG SER A 26 -14.689 7.570 -2.219 1.00 0.00 H new ATOM 344 N GLN A 27 -10.625 7.125 -4.463 1.00 0.00 N ATOM 345 CA GLN A 27 -10.236 6.402 -5.668 1.00 0.00 C ATOM 346 C GLN A 27 -9.246 5.290 -5.341 1.00 0.00 C ATOM 347 O GLN A 27 -9.444 4.135 -5.722 1.00 0.00 O ATOM 348 CB GLN A 27 -9.624 7.362 -6.689 1.00 0.00 C ATOM 349 CG GLN A 27 -10.638 8.293 -7.334 1.00 0.00 C ATOM 350 CD GLN A 27 -11.523 7.584 -8.341 1.00 0.00 C ATOM 351 OE1 GLN A 27 -11.615 6.357 -8.348 1.00 0.00 O ATOM 352 NE2 GLN A 27 -12.180 8.356 -9.198 1.00 0.00 N ATOM 0 H GLN A 27 -10.554 8.140 -4.538 1.00 0.00 H new ATOM 0 HA GLN A 27 -11.132 5.951 -6.095 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -8.856 7.959 -6.198 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -9.128 6.783 -7.468 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -11.261 8.739 -6.559 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -10.112 9.110 -7.829 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -12.074 9.370 -9.156 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -12.791 7.936 -9.898 1.00 0.00 H new ATOM 361 N LEU A 28 -8.179 5.644 -4.633 1.00 0.00 N ATOM 362 CA LEU A 28 -7.156 4.675 -4.254 1.00 0.00 C ATOM 363 C LEU A 28 -7.751 3.561 -3.398 1.00 0.00 C ATOM 364 O LEU A 28 -7.595 2.379 -3.705 1.00 0.00 O ATOM 365 CB LEU A 28 -6.025 5.369 -3.493 1.00 0.00 C ATOM 366 CG LEU A 28 -4.969 4.452 -2.877 1.00 0.00 C ATOM 367 CD1 LEU A 28 -4.116 3.814 -3.963 1.00 0.00 C ATOM 368 CD2 LEU A 28 -4.097 5.224 -1.897 1.00 0.00 C ATOM 0 H LEU A 28 -8.000 6.595 -4.310 1.00 0.00 H new ATOM 0 HA LEU A 28 -6.755 4.233 -5.166 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.526 6.059 -4.174 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.465 5.969 -2.697 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.480 3.659 -2.331 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.370 3.165 -3.505 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.751 3.226 -4.626 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.615 4.593 -4.537 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.351 4.555 -1.468 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.596 6.039 -2.420 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.719 5.632 -1.100 1.00 0.00 H new ATOM 380 N ILE A 29 -8.436 3.947 -2.327 1.00 0.00 N ATOM 381 CA ILE A 29 -9.057 2.981 -1.429 1.00 0.00 C ATOM 382 C ILE A 29 -9.781 1.890 -2.212 1.00 0.00 C ATOM 383 O ILE A 29 -9.664 0.706 -1.899 1.00 0.00 O ATOM 384 CB ILE A 29 -10.056 3.661 -0.475 1.00 0.00 C ATOM 385 CG1 ILE A 29 -9.344 4.711 0.381 1.00 0.00 C ATOM 386 CG2 ILE A 29 -10.736 2.624 0.407 1.00 0.00 C ATOM 387 CD1 ILE A 29 -10.275 5.753 0.959 1.00 0.00 C ATOM 0 H ILE A 29 -8.575 4.922 -2.060 1.00 0.00 H new ATOM 0 HA ILE A 29 -8.255 2.533 -0.843 1.00 0.00 H new ATOM 0 HB ILE A 29 -10.820 4.162 -1.070 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -8.822 4.210 1.196 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -8.586 5.208 -0.225 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -11.439 3.120 1.076 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -11.272 1.910 -0.218 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -9.984 2.098 0.996 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -9.701 6.464 1.554 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -10.778 6.281 0.149 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -11.017 5.267 1.592 1.00 0.00 H new ATOM 399 N VAL A 30 -10.528 2.298 -3.233 1.00 0.00 N ATOM 400 CA VAL A 30 -11.268 1.356 -4.063 1.00 0.00 C ATOM 401 C VAL A 30 -10.346 0.652 -5.052 1.00 0.00 C ATOM 402 O VAL A 30 -10.572 -0.503 -5.414 1.00 0.00 O ATOM 403 CB VAL A 30 -12.396 2.059 -4.841 1.00 0.00 C ATOM 404 CG1 VAL A 30 -13.068 1.090 -5.801 1.00 0.00 C ATOM 405 CG2 VAL A 30 -13.412 2.659 -3.880 1.00 0.00 C ATOM 0 H VAL A 30 -10.636 3.275 -3.505 1.00 0.00 H new ATOM 0 HA VAL A 30 -11.706 0.618 -3.390 1.00 0.00 H new ATOM 0 HB VAL A 30 -11.959 2.869 -5.426 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -13.862 1.605 -6.341 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -12.332 0.712 -6.511 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -13.492 0.257 -5.240 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -14.202 3.152 -4.447 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -13.844 1.868 -3.267 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -12.918 3.388 -3.237 1.00 0.00 H new ATOM 415 N HIS A 31 -9.304 1.355 -5.485 1.00 0.00 N ATOM 416 CA HIS A 31 -8.346 0.797 -6.432 1.00 0.00 C ATOM 417 C HIS A 31 -7.680 -0.451 -5.860 1.00 0.00 C ATOM 418 O HIS A 31 -7.670 -1.505 -6.494 1.00 0.00 O ATOM 419 CB HIS A 31 -7.284 1.838 -6.788 1.00 0.00 C ATOM 420 CG HIS A 31 -6.156 1.287 -7.605 1.00 0.00 C ATOM 421 ND1 HIS A 31 -6.290 0.928 -8.929 1.00 0.00 N ATOM 422 CD2 HIS A 31 -4.866 1.036 -7.277 1.00 0.00 C ATOM 423 CE1 HIS A 31 -5.133 0.478 -9.381 1.00 0.00 C ATOM 424 NE2 HIS A 31 -4.252 0.534 -8.398 1.00 0.00 N ATOM 0 H HIS A 31 -9.102 2.312 -5.195 1.00 0.00 H new ATOM 0 HA HIS A 31 -8.887 0.517 -7.336 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -7.755 2.653 -7.337 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -6.882 2.264 -5.869 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -4.406 1.200 -6.314 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -4.940 0.125 -10.383 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -3.274 0.250 -8.461 1.00 0.00 H new ATOM 432 N GLN A 32 -7.126 -0.322 -4.659 1.00 0.00 N ATOM 433 CA GLN A 32 -6.457 -1.439 -4.003 1.00 0.00 C ATOM 434 C GLN A 32 -7.282 -2.716 -4.127 1.00 0.00 C ATOM 435 O GLN A 32 -6.748 -3.822 -4.041 1.00 0.00 O ATOM 436 CB GLN A 32 -6.210 -1.118 -2.528 1.00 0.00 C ATOM 437 CG GLN A 32 -5.280 0.064 -2.310 1.00 0.00 C ATOM 438 CD GLN A 32 -5.103 0.405 -0.843 1.00 0.00 C ATOM 439 OE1 GLN A 32 -6.072 0.690 -0.139 1.00 0.00 O ATOM 440 NE2 GLN A 32 -3.861 0.377 -0.374 1.00 0.00 N ATOM 0 H GLN A 32 -7.127 0.544 -4.121 1.00 0.00 H new ATOM 0 HA GLN A 32 -5.499 -1.598 -4.498 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -7.165 -0.912 -2.045 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -5.788 -1.996 -2.039 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -4.307 -0.159 -2.747 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -5.674 0.933 -2.836 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -3.087 0.135 -0.993 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -3.681 0.597 0.606 1.00 0.00 H new ATOM 449 N ARG A 33 -8.586 -2.555 -4.328 1.00 0.00 N ATOM 450 CA ARG A 33 -9.484 -3.695 -4.462 1.00 0.00 C ATOM 451 C ARG A 33 -9.516 -4.197 -5.903 1.00 0.00 C ATOM 452 O ARG A 33 -10.569 -4.574 -6.417 1.00 0.00 O ATOM 453 CB ARG A 33 -10.896 -3.314 -4.013 1.00 0.00 C ATOM 454 CG ARG A 33 -10.937 -2.605 -2.669 1.00 0.00 C ATOM 455 CD ARG A 33 -12.351 -2.544 -2.114 1.00 0.00 C ATOM 456 NE ARG A 33 -13.109 -1.424 -2.667 1.00 0.00 N ATOM 457 CZ ARG A 33 -14.213 -0.938 -2.111 1.00 0.00 C ATOM 458 NH1 ARG A 33 -14.685 -1.469 -0.992 1.00 0.00 N ATOM 459 NH2 ARG A 33 -14.846 0.083 -2.674 1.00 0.00 N ATOM 0 H ARG A 33 -9.044 -1.646 -4.402 1.00 0.00 H new ATOM 0 HA ARG A 33 -9.110 -4.496 -3.825 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -11.347 -2.670 -4.768 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -11.506 -4.215 -3.958 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -10.290 -3.125 -1.962 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -10.544 -1.594 -2.778 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -12.868 -3.477 -2.337 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -12.311 -2.454 -1.029 1.00 0.00 H new ATOM 0 HE ARG A 33 -12.772 -0.992 -3.527 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -14.200 -2.253 -0.555 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -15.533 -1.094 -0.567 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -14.485 0.495 -3.534 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -15.694 0.456 -2.247 1.00 0.00 H new