USER MOD reduce.3.24.130724 H: found=0, std=0, add=159, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 155 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 120:sc= -0.0948 USER MOD Set 1.2: A 18 CYS SG : rot -29:sc= -1.99 USER MOD Set 1.3: A 31 HIS : no HD1:sc= 0.121 K(o=-2,f=-3.9) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot -52:sc= 0.18 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.912 K(o=-0.91,f=-4.2!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=-0.01) USER MOD Single : A 30 GLN : amide:sc= -0.0215 X(o=-0.021,f=-0.021) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -14.524 -5.052 -2.288 1.00 0.00 N ATOM 125 CA PRO A 12 -14.434 -4.146 -3.437 1.00 0.00 C ATOM 126 C PRO A 12 -13.160 -3.309 -3.417 1.00 0.00 C ATOM 127 O PRO A 12 -12.696 -2.842 -4.457 1.00 0.00 O ATOM 128 CB PRO A 12 -15.665 -3.250 -3.279 1.00 0.00 C ATOM 129 CG PRO A 12 -15.970 -3.277 -1.821 1.00 0.00 C ATOM 130 CD PRO A 12 -15.579 -4.648 -1.343 1.00 0.00 C ATOM 0 HA PRO A 12 -14.403 -4.688 -4.382 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -15.463 -2.235 -3.622 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -16.504 -3.623 -3.866 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -15.412 -2.505 -1.291 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -17.028 -3.087 -1.640 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -15.212 -4.626 -0.317 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -16.423 -5.337 -1.365 1.00 0.00 H new ATOM 138 N TYR A 13 -12.598 -3.123 -2.228 1.00 0.00 N ATOM 139 CA TYR A 13 -11.378 -2.341 -2.072 1.00 0.00 C ATOM 140 C TYR A 13 -10.215 -3.226 -1.635 1.00 0.00 C ATOM 141 O TYR A 13 -10.271 -3.871 -0.589 1.00 0.00 O ATOM 142 CB TYR A 13 -11.592 -1.220 -1.053 1.00 0.00 C ATOM 143 CG TYR A 13 -12.816 -0.376 -1.329 1.00 0.00 C ATOM 144 CD1 TYR A 13 -12.756 0.706 -2.198 1.00 0.00 C ATOM 145 CD2 TYR A 13 -14.032 -0.660 -0.719 1.00 0.00 C ATOM 146 CE1 TYR A 13 -13.871 1.480 -2.453 1.00 0.00 C ATOM 147 CE2 TYR A 13 -15.152 0.108 -0.969 1.00 0.00 C ATOM 148 CZ TYR A 13 -15.067 1.177 -1.836 1.00 0.00 C ATOM 149 OH TYR A 13 -16.181 1.945 -2.087 1.00 0.00 O ATOM 0 H TYR A 13 -12.969 -3.504 -1.357 1.00 0.00 H new ATOM 0 HA TYR A 13 -11.133 -1.902 -3.039 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -11.679 -1.657 -0.058 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -10.712 -0.577 -1.043 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -11.821 0.946 -2.683 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -14.102 -1.495 -0.038 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -13.807 2.318 -3.132 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -16.090 -0.127 -0.488 1.00 0.00 H new ATOM 0 HH TYR A 13 -16.940 1.597 -1.575 1.00 0.00 H new ATOM 159 N GLU A 14 -9.161 -3.250 -2.446 1.00 0.00 N ATOM 160 CA GLU A 14 -7.984 -4.056 -2.143 1.00 0.00 C ATOM 161 C GLU A 14 -6.706 -3.322 -2.539 1.00 0.00 C ATOM 162 O GLU A 14 -6.541 -2.915 -3.689 1.00 0.00 O ATOM 163 CB GLU A 14 -8.059 -5.401 -2.869 1.00 0.00 C ATOM 164 CG GLU A 14 -7.135 -6.458 -2.289 1.00 0.00 C ATOM 165 CD GLU A 14 -6.977 -7.659 -3.201 1.00 0.00 C ATOM 166 OE1 GLU A 14 -6.453 -7.487 -4.322 1.00 0.00 O ATOM 167 OE2 GLU A 14 -7.377 -8.770 -2.795 1.00 0.00 O ATOM 0 H GLU A 14 -9.098 -2.721 -3.316 1.00 0.00 H new ATOM 0 HA GLU A 14 -7.963 -4.233 -1.068 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -9.085 -5.768 -2.832 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -7.812 -5.251 -3.920 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -6.156 -6.017 -2.103 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -7.525 -6.787 -1.326 1.00 0.00 H new ATOM 174 N CYS A 15 -5.804 -3.157 -1.577 1.00 0.00 N ATOM 175 CA CYS A 15 -4.541 -2.472 -1.822 1.00 0.00 C ATOM 176 C CYS A 15 -3.629 -3.314 -2.709 1.00 0.00 C ATOM 177 O CYS A 15 -3.857 -4.509 -2.897 1.00 0.00 O ATOM 178 CB CYS A 15 -3.839 -2.162 -0.498 1.00 0.00 C ATOM 179 SG CYS A 15 -2.453 -0.990 -0.648 1.00 0.00 S ATOM 0 H CYS A 15 -5.925 -3.489 -0.620 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.758 -1.537 -2.338 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.570 -1.757 0.202 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.469 -3.093 -0.069 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.691 0.059 0.082 1.00 0.00 H new ATOM 184 N LYS A 16 -2.594 -2.682 -3.253 1.00 0.00 N ATOM 185 CA LYS A 16 -1.645 -3.372 -4.119 1.00 0.00 C ATOM 186 C LYS A 16 -0.281 -3.489 -3.447 1.00 0.00 C ATOM 187 O LYS A 16 0.423 -4.485 -3.618 1.00 0.00 O ATOM 188 CB LYS A 16 -1.507 -2.631 -5.451 1.00 0.00 C ATOM 189 CG LYS A 16 -1.097 -3.527 -6.606 1.00 0.00 C ATOM 190 CD LYS A 16 -0.942 -2.739 -7.896 1.00 0.00 C ATOM 191 CE LYS A 16 0.315 -1.883 -7.879 1.00 0.00 C ATOM 192 NZ LYS A 16 1.501 -2.629 -8.382 1.00 0.00 N ATOM 0 H LYS A 16 -2.391 -1.693 -3.109 1.00 0.00 H new ATOM 0 HA LYS A 16 -2.026 -4.376 -4.306 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -2.457 -2.154 -5.692 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.770 -1.836 -5.340 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.156 -4.023 -6.367 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.844 -4.309 -6.744 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -0.904 -3.426 -8.741 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -1.815 -2.103 -8.042 1.00 0.00 H new ATOM 0 HE2 LYS A 16 0.158 -0.995 -8.491 1.00 0.00 H new ATOM 0 HE3 LYS A 16 0.507 -1.539 -6.863 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 2.337 -2.011 -8.354 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 1.667 -3.463 -7.783 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 1.329 -2.935 -9.361 1.00 0.00 H new ATOM 206 N VAL A 17 0.087 -2.467 -2.681 1.00 0.00 N ATOM 207 CA VAL A 17 1.366 -2.457 -1.981 1.00 0.00 C ATOM 208 C VAL A 17 1.425 -3.560 -0.930 1.00 0.00 C ATOM 209 O VAL A 17 2.323 -4.403 -0.948 1.00 0.00 O ATOM 210 CB VAL A 17 1.623 -1.100 -1.300 1.00 0.00 C ATOM 211 CG1 VAL A 17 2.932 -1.129 -0.527 1.00 0.00 C ATOM 212 CG2 VAL A 17 1.627 0.020 -2.330 1.00 0.00 C ATOM 0 H VAL A 17 -0.483 -1.635 -2.529 1.00 0.00 H new ATOM 0 HA VAL A 17 2.138 -2.631 -2.730 1.00 0.00 H new ATOM 0 HB VAL A 17 0.816 -0.910 -0.592 1.00 0.00 H new ATOM 0 HG11 VAL A 17 3.096 -0.161 -0.053 1.00 0.00 H new ATOM 0 HG12 VAL A 17 2.886 -1.905 0.238 1.00 0.00 H new ATOM 0 HG13 VAL A 17 3.754 -1.342 -1.211 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.810 0.972 -1.832 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.413 -0.163 -3.063 1.00 0.00 H new ATOM 0 HG23 VAL A 17 0.661 0.054 -2.834 1.00 0.00 H new ATOM 222 N CYS A 18 0.463 -3.549 -0.013 1.00 0.00 N ATOM 223 CA CYS A 18 0.405 -4.547 1.047 1.00 0.00 C ATOM 224 C CYS A 18 -0.782 -5.486 0.846 1.00 0.00 C ATOM 225 O CYS A 18 -1.241 -6.134 1.787 1.00 0.00 O ATOM 226 CB CYS A 18 0.304 -3.866 2.413 1.00 0.00 C ATOM 227 SG CYS A 18 -1.131 -2.757 2.587 1.00 0.00 S ATOM 0 H CYS A 18 -0.287 -2.859 0.017 1.00 0.00 H new ATOM 0 HA CYS A 18 1.322 -5.135 1.008 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.253 -4.633 3.186 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.215 -3.294 2.590 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.449 -2.273 1.423 1.00 0.00 H new ATOM 232 N SER A 19 -1.274 -5.553 -0.387 1.00 0.00 N ATOM 233 CA SER A 19 -2.409 -6.408 -0.712 1.00 0.00 C ATOM 234 C SER A 19 -3.416 -6.432 0.433 1.00 0.00 C ATOM 235 O SER A 19 -4.123 -7.420 0.635 1.00 0.00 O ATOM 236 CB SER A 19 -1.932 -7.830 -1.016 1.00 0.00 C ATOM 237 OG SER A 19 -2.931 -8.568 -1.698 1.00 0.00 O ATOM 0 H SER A 19 -0.904 -5.025 -1.177 1.00 0.00 H new ATOM 0 HA SER A 19 -2.899 -5.999 -1.596 1.00 0.00 H new ATOM 0 HB2 SER A 19 -1.027 -7.792 -1.622 1.00 0.00 H new ATOM 0 HB3 SER A 19 -1.672 -8.336 -0.086 1.00 0.00 H new ATOM 0 HG SER A 19 -3.773 -8.519 -1.198 1.00 0.00 H new ATOM 243 N LYS A 20 -3.478 -5.336 1.182 1.00 0.00 N ATOM 244 CA LYS A 20 -4.399 -5.228 2.307 1.00 0.00 C ATOM 245 C LYS A 20 -5.804 -4.880 1.827 1.00 0.00 C ATOM 246 O LYS A 20 -6.009 -3.870 1.156 1.00 0.00 O ATOM 247 CB LYS A 20 -3.908 -4.166 3.294 1.00 0.00 C ATOM 248 CG LYS A 20 -4.775 -4.042 4.535 1.00 0.00 C ATOM 249 CD LYS A 20 -4.007 -3.424 5.692 1.00 0.00 C ATOM 250 CE LYS A 20 -2.933 -4.365 6.214 1.00 0.00 C ATOM 251 NZ LYS A 20 -2.323 -3.864 7.477 1.00 0.00 N ATOM 0 H LYS A 20 -2.900 -4.509 1.030 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.435 -6.194 2.810 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.889 -4.406 3.596 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.872 -3.201 2.788 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.649 -3.431 4.310 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -5.141 -5.027 4.825 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -3.548 -2.490 5.368 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.698 -3.176 6.498 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -3.366 -5.351 6.386 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.157 -4.485 5.458 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.596 -4.533 7.801 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.888 -2.935 7.308 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -3.059 -3.774 8.206 1.00 0.00 H new ATOM 265 N ALA A 21 -6.770 -5.724 2.178 1.00 0.00 N ATOM 266 CA ALA A 21 -8.156 -5.504 1.787 1.00 0.00 C ATOM 267 C ALA A 21 -8.927 -4.775 2.882 1.00 0.00 C ATOM 268 O ALA A 21 -8.708 -5.010 4.071 1.00 0.00 O ATOM 269 CB ALA A 21 -8.828 -6.829 1.458 1.00 0.00 C ATOM 0 H ALA A 21 -6.617 -6.566 2.733 1.00 0.00 H new ATOM 0 HA ALA A 21 -8.161 -4.875 0.896 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -9.863 -6.650 1.167 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -8.299 -7.311 0.636 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -8.804 -7.477 2.334 1.00 0.00 H new ATOM 275 N PHE A 22 -9.830 -3.890 2.475 1.00 0.00 N ATOM 276 CA PHE A 22 -10.633 -3.125 3.423 1.00 0.00 C ATOM 277 C PHE A 22 -12.120 -3.266 3.113 1.00 0.00 C ATOM 278 O PHE A 22 -12.503 -3.661 2.011 1.00 0.00 O ATOM 279 CB PHE A 22 -10.231 -1.650 3.390 1.00 0.00 C ATOM 280 CG PHE A 22 -8.786 -1.414 3.727 1.00 0.00 C ATOM 281 CD1 PHE A 22 -7.801 -1.577 2.766 1.00 0.00 C ATOM 282 CD2 PHE A 22 -8.413 -1.031 5.006 1.00 0.00 C ATOM 283 CE1 PHE A 22 -6.471 -1.361 3.073 1.00 0.00 C ATOM 284 CE2 PHE A 22 -7.085 -0.813 5.318 1.00 0.00 C ATOM 285 CZ PHE A 22 -6.112 -0.979 4.351 1.00 0.00 C ATOM 0 H PHE A 22 -10.025 -3.684 1.495 1.00 0.00 H new ATOM 0 HA PHE A 22 -10.449 -3.522 4.421 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -10.434 -1.249 2.397 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -10.855 -1.096 4.092 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -8.076 -1.876 1.765 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -9.169 -0.902 5.767 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -5.713 -1.491 2.315 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -6.807 -0.513 6.318 1.00 0.00 H new ATOM 0 HZ PHE A 22 -5.073 -0.810 4.594 1.00 0.00 H new ATOM 295 N THR A 23 -12.956 -2.939 4.094 1.00 0.00 N ATOM 296 CA THR A 23 -14.402 -3.030 3.929 1.00 0.00 C ATOM 297 C THR A 23 -14.963 -1.764 3.293 1.00 0.00 C ATOM 298 O THR A 23 -15.976 -1.806 2.595 1.00 0.00 O ATOM 299 CB THR A 23 -15.107 -3.271 5.277 1.00 0.00 C ATOM 300 OG1 THR A 23 -16.526 -3.304 5.088 1.00 0.00 O ATOM 301 CG2 THR A 23 -14.749 -2.182 6.277 1.00 0.00 C ATOM 0 H THR A 23 -12.656 -2.609 5.011 1.00 0.00 H new ATOM 0 HA THR A 23 -14.593 -3.878 3.272 1.00 0.00 H new ATOM 0 HB THR A 23 -14.771 -4.230 5.672 1.00 0.00 H new ATOM 0 HG1 THR A 23 -16.967 -3.459 5.949 1.00 0.00 H new ATOM 0 HG21 THR A 23 -15.259 -2.373 7.221 1.00 0.00 H new ATOM 0 HG22 THR A 23 -13.671 -2.178 6.440 1.00 0.00 H new ATOM 0 HG23 THR A 23 -15.060 -1.213 5.887 1.00 0.00 H new ATOM 309 N GLN A 24 -14.298 -0.639 3.539 1.00 0.00 N ATOM 310 CA GLN A 24 -14.732 0.640 2.989 1.00 0.00 C ATOM 311 C GLN A 24 -13.611 1.299 2.194 1.00 0.00 C ATOM 312 O GLN A 24 -12.484 0.804 2.160 1.00 0.00 O ATOM 313 CB GLN A 24 -15.193 1.571 4.112 1.00 0.00 C ATOM 314 CG GLN A 24 -16.656 1.395 4.486 1.00 0.00 C ATOM 315 CD GLN A 24 -17.598 1.923 3.423 1.00 0.00 C ATOM 316 OE1 GLN A 24 -17.556 1.492 2.270 1.00 0.00 O ATOM 317 NE2 GLN A 24 -18.457 2.861 3.805 1.00 0.00 N ATOM 0 H GLN A 24 -13.458 -0.588 4.115 1.00 0.00 H new ATOM 0 HA GLN A 24 -15.568 0.453 2.315 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -14.577 1.395 4.994 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -15.026 2.604 3.808 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -16.859 0.337 4.653 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -16.851 1.910 5.427 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -18.457 3.189 4.771 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -19.116 3.253 3.133 1.00 0.00 H new ATOM 326 N LYS A 25 -13.926 2.420 1.554 1.00 0.00 N ATOM 327 CA LYS A 25 -12.945 3.149 0.758 1.00 0.00 C ATOM 328 C LYS A 25 -12.138 4.104 1.632 1.00 0.00 C ATOM 329 O LYS A 25 -10.922 4.221 1.481 1.00 0.00 O ATOM 330 CB LYS A 25 -13.642 3.929 -0.359 1.00 0.00 C ATOM 331 CG LYS A 25 -14.547 5.040 0.148 1.00 0.00 C ATOM 332 CD LYS A 25 -13.794 6.352 0.288 1.00 0.00 C ATOM 333 CE LYS A 25 -13.708 7.090 -1.039 1.00 0.00 C ATOM 334 NZ LYS A 25 -13.435 8.542 -0.850 1.00 0.00 N ATOM 0 H LYS A 25 -14.854 2.844 1.571 1.00 0.00 H new ATOM 0 HA LYS A 25 -12.262 2.424 0.315 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -12.886 4.359 -1.017 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -14.232 3.237 -0.960 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -15.383 5.171 -0.538 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -14.968 4.756 1.113 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -14.293 6.982 1.024 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -12.789 6.158 0.663 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -12.920 6.649 -1.649 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -14.643 6.964 -1.586 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -13.384 9.009 -1.778 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -14.200 8.969 -0.289 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -12.531 8.663 -0.351 1.00 0.00 H new ATOM 348 N ALA A 26 -12.822 4.784 2.546 1.00 0.00 N ATOM 349 CA ALA A 26 -12.167 5.725 3.446 1.00 0.00 C ATOM 350 C ALA A 26 -10.930 5.104 4.086 1.00 0.00 C ATOM 351 O ALA A 26 -9.906 5.767 4.252 1.00 0.00 O ATOM 352 CB ALA A 26 -13.140 6.193 4.519 1.00 0.00 C ATOM 0 H ALA A 26 -13.829 4.701 2.683 1.00 0.00 H new ATOM 0 HA ALA A 26 -11.846 6.586 2.860 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -12.638 6.895 5.184 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -13.992 6.684 4.049 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -13.488 5.335 5.094 1.00 0.00 H new ATOM 358 N HIS A 27 -11.032 3.828 4.443 1.00 0.00 N ATOM 359 CA HIS A 27 -9.921 3.117 5.065 1.00 0.00 C ATOM 360 C HIS A 27 -8.750 2.983 4.095 1.00 0.00 C ATOM 361 O HIS A 27 -7.596 3.202 4.465 1.00 0.00 O ATOM 362 CB HIS A 27 -10.371 1.733 5.533 1.00 0.00 C ATOM 363 CG HIS A 27 -10.922 1.721 6.926 1.00 0.00 C ATOM 364 ND1 HIS A 27 -10.222 1.228 8.007 1.00 0.00 N ATOM 365 CD2 HIS A 27 -12.111 2.147 7.411 1.00 0.00 C ATOM 366 CE1 HIS A 27 -10.959 1.350 9.097 1.00 0.00 C ATOM 367 NE2 HIS A 27 -12.110 1.905 8.762 1.00 0.00 N ATOM 0 H HIS A 27 -11.873 3.265 4.312 1.00 0.00 H new ATOM 0 HA HIS A 27 -9.591 3.695 5.928 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -11.130 1.356 4.848 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -9.525 1.048 5.480 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -12.912 2.594 6.841 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -10.670 1.047 10.093 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -12.874 2.119 9.403 1.00 0.00 H new ATOM 375 N LEU A 28 -9.056 2.622 2.854 1.00 0.00 N ATOM 376 CA LEU A 28 -8.029 2.459 1.830 1.00 0.00 C ATOM 377 C LEU A 28 -7.432 3.807 1.437 1.00 0.00 C ATOM 378 O LEU A 28 -6.226 4.021 1.557 1.00 0.00 O ATOM 379 CB LEU A 28 -8.616 1.769 0.597 1.00 0.00 C ATOM 380 CG LEU A 28 -7.678 1.627 -0.602 1.00 0.00 C ATOM 381 CD1 LEU A 28 -6.769 0.420 -0.429 1.00 0.00 C ATOM 382 CD2 LEU A 28 -8.476 1.515 -1.893 1.00 0.00 C ATOM 0 H LEU A 28 -10.006 2.437 2.532 1.00 0.00 H new ATOM 0 HA LEU A 28 -7.234 1.838 2.243 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -8.954 0.775 0.888 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -9.498 2.325 0.279 1.00 0.00 H new ATOM 0 HG LEU A 28 -7.055 2.520 -0.659 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -6.109 0.335 -1.292 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -6.172 0.541 0.475 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -7.375 -0.482 -0.345 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -7.792 1.415 -2.736 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -9.124 0.640 -1.845 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -9.084 2.410 -2.024 1.00 0.00 H new ATOM 394 N ALA A 29 -8.285 4.712 0.971 1.00 0.00 N ATOM 395 CA ALA A 29 -7.843 6.041 0.565 1.00 0.00 C ATOM 396 C ALA A 29 -6.979 6.685 1.643 1.00 0.00 C ATOM 397 O ALA A 29 -5.946 7.285 1.347 1.00 0.00 O ATOM 398 CB ALA A 29 -9.042 6.923 0.249 1.00 0.00 C ATOM 0 H ALA A 29 -9.286 4.550 0.865 1.00 0.00 H new ATOM 0 HA ALA A 29 -7.237 5.936 -0.335 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -8.697 7.912 -0.053 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -9.618 6.477 -0.562 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -9.671 7.013 1.135 1.00 0.00 H new ATOM 404 N GLN A 30 -7.409 6.557 2.894 1.00 0.00 N ATOM 405 CA GLN A 30 -6.674 7.129 4.016 1.00 0.00 C ATOM 406 C GLN A 30 -5.407 6.329 4.302 1.00 0.00 C ATOM 407 O GLN A 30 -4.384 6.888 4.698 1.00 0.00 O ATOM 408 CB GLN A 30 -7.558 7.169 5.264 1.00 0.00 C ATOM 409 CG GLN A 30 -6.913 7.880 6.443 1.00 0.00 C ATOM 410 CD GLN A 30 -6.718 9.363 6.195 1.00 0.00 C ATOM 411 OE1 GLN A 30 -7.645 10.158 6.354 1.00 0.00 O ATOM 412 NE2 GLN A 30 -5.508 9.744 5.804 1.00 0.00 N ATOM 0 H GLN A 30 -8.262 6.063 3.156 1.00 0.00 H new ATOM 0 HA GLN A 30 -6.387 8.146 3.749 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -8.496 7.667 5.019 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -7.806 6.149 5.557 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -7.533 7.742 7.329 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -5.947 7.421 6.655 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -4.769 9.051 5.685 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -5.317 10.730 5.623 1.00 0.00 H new ATOM 421 N HIS A 31 -5.483 5.018 4.098 1.00 0.00 N ATOM 422 CA HIS A 31 -4.341 4.141 4.333 1.00 0.00 C ATOM 423 C HIS A 31 -3.199 4.466 3.375 1.00 0.00 C ATOM 424 O HIS A 31 -2.048 4.597 3.789 1.00 0.00 O ATOM 425 CB HIS A 31 -4.754 2.677 4.174 1.00 0.00 C ATOM 426 CG HIS A 31 -3.632 1.781 3.750 1.00 0.00 C ATOM 427 ND1 HIS A 31 -2.461 1.650 4.467 1.00 0.00 N ATOM 428 CD2 HIS A 31 -3.506 0.966 2.677 1.00 0.00 C ATOM 429 CE1 HIS A 31 -1.664 0.795 3.852 1.00 0.00 C ATOM 430 NE2 HIS A 31 -2.275 0.365 2.763 1.00 0.00 N ATOM 0 H HIS A 31 -6.322 4.540 3.771 1.00 0.00 H new ATOM 0 HA HIS A 31 -3.993 4.304 5.353 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -5.158 2.317 5.120 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -5.557 2.612 3.440 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -4.238 0.816 1.897 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.680 0.498 4.183 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -1.894 -0.305 2.095 1.00 0.00 H new