USER MOD reduce.3.24.130724 H: found=0, std=0, add=159, rem=0, adj=7 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 153:sc= 0.991 USER MOD Set 1.2: A 18 CYS SG : rot -34:sc= -2.26 USER MOD Set 1.3: A 31 HIS : no HE2:sc= 0.793 K(o=-0.48,f=-6) 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= 0.108 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= -0.158 K(o=-0.16,f=-1.3!) USER MOD Single : A 25 LYS NZ :NH3+ -127:sc= 0 (180deg=-0.752) USER MOD Single : A 27 HIS : no HD1:sc= -0.189 X(o=-0.19,f=-0.032) USER MOD Single : A 30 GLN : amide:sc= 0.206 X(o=0.21,f=0) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -14.349 -4.991 -2.381 1.00 0.00 N ATOM 125 CA PRO A 12 -14.178 -4.183 -3.593 1.00 0.00 C ATOM 126 C PRO A 12 -12.930 -3.308 -3.535 1.00 0.00 C ATOM 127 O PRO A 12 -12.390 -2.912 -4.569 1.00 0.00 O ATOM 128 CB PRO A 12 -15.438 -3.315 -3.621 1.00 0.00 C ATOM 129 CG PRO A 12 -15.871 -3.228 -2.198 1.00 0.00 C ATOM 130 CD PRO A 12 -15.492 -4.541 -1.570 1.00 0.00 C ATOM 0 HA PRO A 12 -14.050 -4.802 -4.481 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -15.229 -2.327 -4.032 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -16.213 -3.762 -4.244 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -15.381 -2.397 -1.691 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -16.945 -3.057 -2.126 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -15.218 -4.421 -0.522 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -16.315 -5.255 -1.604 1.00 0.00 H new ATOM 138 N TYR A 13 -12.477 -3.011 -2.323 1.00 0.00 N ATOM 139 CA TYR A 13 -11.293 -2.182 -2.131 1.00 0.00 C ATOM 140 C TYR A 13 -10.111 -3.021 -1.655 1.00 0.00 C ATOM 141 O TYR A 13 -10.138 -3.587 -0.563 1.00 0.00 O ATOM 142 CB TYR A 13 -11.582 -1.069 -1.122 1.00 0.00 C ATOM 143 CG TYR A 13 -12.853 -0.303 -1.413 1.00 0.00 C ATOM 144 CD1 TYR A 13 -12.915 0.606 -2.461 1.00 0.00 C ATOM 145 CD2 TYR A 13 -13.992 -0.489 -0.638 1.00 0.00 C ATOM 146 CE1 TYR A 13 -14.073 1.309 -2.730 1.00 0.00 C ATOM 147 CE2 TYR A 13 -15.155 0.209 -0.901 1.00 0.00 C ATOM 148 CZ TYR A 13 -15.191 1.106 -1.948 1.00 0.00 C ATOM 149 OH TYR A 13 -16.347 1.804 -2.212 1.00 0.00 O ATOM 0 H TYR A 13 -12.912 -3.332 -1.458 1.00 0.00 H new ATOM 0 HA TYR A 13 -11.034 -1.735 -3.091 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -11.650 -1.503 -0.124 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -10.743 -0.373 -1.111 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -12.042 0.766 -3.077 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -13.967 -1.190 0.183 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -14.103 2.014 -3.548 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -16.032 0.053 -0.290 1.00 0.00 H new ATOM 0 HH TYR A 13 -17.040 1.544 -1.570 1.00 0.00 H new ATOM 159 N GLU A 14 -9.074 -3.095 -2.484 1.00 0.00 N ATOM 160 CA GLU A 14 -7.882 -3.864 -2.149 1.00 0.00 C ATOM 161 C GLU A 14 -6.616 -3.082 -2.486 1.00 0.00 C ATOM 162 O GLU A 14 -6.555 -2.386 -3.501 1.00 0.00 O ATOM 163 CB GLU A 14 -7.884 -5.200 -2.895 1.00 0.00 C ATOM 164 CG GLU A 14 -6.961 -6.240 -2.283 1.00 0.00 C ATOM 165 CD GLU A 14 -7.027 -7.574 -3.002 1.00 0.00 C ATOM 166 OE1 GLU A 14 -7.083 -7.572 -4.250 1.00 0.00 O ATOM 167 OE2 GLU A 14 -7.022 -8.618 -2.318 1.00 0.00 O ATOM 0 H GLU A 14 -9.036 -2.632 -3.392 1.00 0.00 H new ATOM 0 HA GLU A 14 -7.894 -4.055 -1.076 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -8.900 -5.594 -2.914 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -7.589 -5.029 -3.930 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -5.936 -5.869 -2.306 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -7.225 -6.383 -1.235 1.00 0.00 H new ATOM 174 N CYS A 15 -5.609 -3.200 -1.629 1.00 0.00 N ATOM 175 CA CYS A 15 -4.344 -2.504 -1.833 1.00 0.00 C ATOM 176 C CYS A 15 -3.424 -3.305 -2.750 1.00 0.00 C ATOM 177 O CYS A 15 -3.651 -4.491 -2.993 1.00 0.00 O ATOM 178 CB CYS A 15 -3.653 -2.253 -0.492 1.00 0.00 C ATOM 179 SG CYS A 15 -2.457 -0.878 -0.517 1.00 0.00 S ATOM 0 H CYS A 15 -5.644 -3.772 -0.785 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.558 -1.547 -2.308 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.412 -2.046 0.263 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.138 -3.163 -0.185 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.351 -0.373 0.676 1.00 0.00 H new ATOM 184 N LYS A 16 -2.385 -2.650 -3.256 1.00 0.00 N ATOM 185 CA LYS A 16 -1.429 -3.300 -4.144 1.00 0.00 C ATOM 186 C LYS A 16 -0.082 -3.484 -3.452 1.00 0.00 C ATOM 187 O LYS A 16 0.628 -4.459 -3.702 1.00 0.00 O ATOM 188 CB LYS A 16 -1.249 -2.478 -5.422 1.00 0.00 C ATOM 189 CG LYS A 16 -2.215 -2.859 -6.531 1.00 0.00 C ATOM 190 CD LYS A 16 -3.578 -2.221 -6.326 1.00 0.00 C ATOM 191 CE LYS A 16 -3.536 -0.722 -6.582 1.00 0.00 C ATOM 192 NZ LYS A 16 -4.884 -0.101 -6.463 1.00 0.00 N ATOM 0 H LYS A 16 -2.183 -1.668 -3.066 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.822 -4.283 -4.403 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.378 -1.422 -5.186 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.228 -2.601 -5.783 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -1.807 -2.548 -7.493 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -2.321 -3.943 -6.566 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -4.303 -2.685 -6.995 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.919 -2.408 -5.308 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -2.855 -0.251 -5.872 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -3.137 -0.535 -7.579 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -4.813 0.921 -6.644 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -5.527 -0.532 -7.157 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -5.255 -0.257 -5.504 1.00 0.00 H new ATOM 206 N VAL A 17 0.264 -2.543 -2.580 1.00 0.00 N ATOM 207 CA VAL A 17 1.525 -2.603 -1.850 1.00 0.00 C ATOM 208 C VAL A 17 1.497 -3.703 -0.795 1.00 0.00 C ATOM 209 O VAL A 17 2.308 -4.630 -0.826 1.00 0.00 O ATOM 210 CB VAL A 17 1.843 -1.260 -1.167 1.00 0.00 C ATOM 211 CG1 VAL A 17 3.197 -1.319 -0.476 1.00 0.00 C ATOM 212 CG2 VAL A 17 1.800 -0.125 -2.178 1.00 0.00 C ATOM 0 H VAL A 17 -0.311 -1.730 -2.362 1.00 0.00 H new ATOM 0 HA VAL A 17 2.303 -2.824 -2.581 1.00 0.00 H new ATOM 0 HB VAL A 17 1.084 -1.069 -0.409 1.00 0.00 H new ATOM 0 HG11 VAL A 17 3.404 -0.361 0.001 1.00 0.00 H new ATOM 0 HG12 VAL A 17 3.186 -2.105 0.279 1.00 0.00 H new ATOM 0 HG13 VAL A 17 3.972 -1.533 -1.212 1.00 0.00 H new ATOM 0 HG21 VAL A 17 2.027 0.817 -1.678 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.536 -0.307 -2.961 1.00 0.00 H new ATOM 0 HG23 VAL A 17 0.806 -0.070 -2.621 1.00 0.00 H new ATOM 222 N CYS A 18 0.558 -3.596 0.139 1.00 0.00 N ATOM 223 CA CYS A 18 0.423 -4.582 1.205 1.00 0.00 C ATOM 224 C CYS A 18 -0.749 -5.520 0.933 1.00 0.00 C ATOM 225 O CYS A 18 -1.219 -6.220 1.830 1.00 0.00 O ATOM 226 CB CYS A 18 0.229 -3.883 2.552 1.00 0.00 C ATOM 227 SG CYS A 18 -1.265 -2.845 2.643 1.00 0.00 S ATOM 0 H CYS A 18 -0.121 -2.836 0.179 1.00 0.00 H new ATOM 0 HA CYS A 18 1.338 -5.173 1.238 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.183 -4.637 3.337 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.102 -3.263 2.757 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.488 -2.302 1.483 1.00 0.00 H new ATOM 232 N SER A 19 -1.215 -5.530 -0.312 1.00 0.00 N ATOM 233 CA SER A 19 -2.334 -6.380 -0.702 1.00 0.00 C ATOM 234 C SER A 19 -3.365 -6.469 0.418 1.00 0.00 C ATOM 235 O SER A 19 -4.032 -7.491 0.585 1.00 0.00 O ATOM 236 CB SER A 19 -1.836 -7.780 -1.066 1.00 0.00 C ATOM 237 OG SER A 19 -2.797 -8.478 -1.838 1.00 0.00 O ATOM 0 H SER A 19 -0.835 -4.959 -1.067 1.00 0.00 H new ATOM 0 HA SER A 19 -2.810 -5.934 -1.575 1.00 0.00 H new ATOM 0 HB2 SER A 19 -0.903 -7.704 -1.624 1.00 0.00 H new ATOM 0 HB3 SER A 19 -1.619 -8.340 -0.156 1.00 0.00 H new ATOM 0 HG SER A 19 -3.664 -8.454 -1.381 1.00 0.00 H new ATOM 243 N LYS A 20 -3.491 -5.391 1.185 1.00 0.00 N ATOM 244 CA LYS A 20 -4.441 -5.345 2.290 1.00 0.00 C ATOM 245 C LYS A 20 -5.813 -4.881 1.810 1.00 0.00 C ATOM 246 O LYS A 20 -5.946 -3.805 1.228 1.00 0.00 O ATOM 247 CB LYS A 20 -3.931 -4.409 3.389 1.00 0.00 C ATOM 248 CG LYS A 20 -4.705 -4.522 4.691 1.00 0.00 C ATOM 249 CD LYS A 20 -4.167 -3.567 5.744 1.00 0.00 C ATOM 250 CE LYS A 20 -4.896 -3.730 7.069 1.00 0.00 C ATOM 251 NZ LYS A 20 -4.342 -4.854 7.872 1.00 0.00 N ATOM 0 H LYS A 20 -2.947 -4.537 1.061 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.538 -6.353 2.694 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.880 -4.626 3.581 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.984 -3.380 3.032 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.758 -4.309 4.509 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -4.647 -5.545 5.062 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -3.102 -3.746 5.889 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.272 -2.540 5.393 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -4.822 -2.805 7.640 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -5.955 -3.905 6.881 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -4.866 -4.932 8.767 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -4.435 -5.741 7.338 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -3.337 -4.675 8.073 1.00 0.00 H new ATOM 265 N ALA A 21 -6.830 -5.700 2.059 1.00 0.00 N ATOM 266 CA ALA A 21 -8.191 -5.372 1.654 1.00 0.00 C ATOM 267 C ALA A 21 -8.954 -4.699 2.790 1.00 0.00 C ATOM 268 O ALA A 21 -8.743 -5.009 3.962 1.00 0.00 O ATOM 269 CB ALA A 21 -8.922 -6.626 1.196 1.00 0.00 C ATOM 0 H ALA A 21 -6.737 -6.595 2.539 1.00 0.00 H new ATOM 0 HA ALA A 21 -8.137 -4.671 0.821 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -9.937 -6.366 0.896 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -8.395 -7.066 0.349 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -8.958 -7.345 2.014 1.00 0.00 H new ATOM 275 N PHE A 22 -9.840 -3.774 2.434 1.00 0.00 N ATOM 276 CA PHE A 22 -10.633 -3.055 3.424 1.00 0.00 C ATOM 277 C PHE A 22 -12.125 -3.215 3.147 1.00 0.00 C ATOM 278 O PHE A 22 -12.522 -3.764 2.119 1.00 0.00 O ATOM 279 CB PHE A 22 -10.259 -1.571 3.428 1.00 0.00 C ATOM 280 CG PHE A 22 -8.801 -1.320 3.684 1.00 0.00 C ATOM 281 CD1 PHE A 22 -7.877 -1.414 2.656 1.00 0.00 C ATOM 282 CD2 PHE A 22 -8.354 -0.991 4.953 1.00 0.00 C ATOM 283 CE1 PHE A 22 -6.534 -1.184 2.888 1.00 0.00 C ATOM 284 CE2 PHE A 22 -7.012 -0.759 5.192 1.00 0.00 C ATOM 285 CZ PHE A 22 -6.101 -0.857 4.158 1.00 0.00 C ATOM 0 H PHE A 22 -10.026 -3.505 1.468 1.00 0.00 H new ATOM 0 HA PHE A 22 -10.416 -3.480 4.404 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -10.531 -1.134 2.468 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -10.847 -1.059 4.190 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -8.210 -1.670 1.661 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -9.062 -0.915 5.765 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -5.824 -1.260 2.077 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -6.676 -0.502 6.186 1.00 0.00 H new ATOM 0 HZ PHE A 22 -5.052 -0.678 4.343 1.00 0.00 H new ATOM 295 N THR A 23 -12.948 -2.731 4.072 1.00 0.00 N ATOM 296 CA THR A 23 -14.395 -2.821 3.929 1.00 0.00 C ATOM 297 C THR A 23 -14.961 -1.572 3.265 1.00 0.00 C ATOM 298 O THR A 23 -15.839 -1.658 2.407 1.00 0.00 O ATOM 299 CB THR A 23 -15.083 -3.020 5.293 1.00 0.00 C ATOM 300 OG1 THR A 23 -14.678 -1.990 6.201 1.00 0.00 O ATOM 301 CG2 THR A 23 -14.740 -4.382 5.879 1.00 0.00 C ATOM 0 H THR A 23 -12.636 -2.273 4.928 1.00 0.00 H new ATOM 0 HA THR A 23 -14.597 -3.687 3.299 1.00 0.00 H new ATOM 0 HB THR A 23 -16.161 -2.968 5.142 1.00 0.00 H new ATOM 0 HG1 THR A 23 -15.121 -2.123 7.065 1.00 0.00 H new ATOM 0 HG21 THR A 23 -15.237 -4.499 6.842 1.00 0.00 H new ATOM 0 HG22 THR A 23 -15.075 -5.165 5.199 1.00 0.00 H new ATOM 0 HG23 THR A 23 -13.661 -4.458 6.016 1.00 0.00 H new ATOM 309 N GLN A 24 -14.453 -0.411 3.667 1.00 0.00 N ATOM 310 CA GLN A 24 -14.909 0.856 3.110 1.00 0.00 C ATOM 311 C GLN A 24 -13.739 1.653 2.542 1.00 0.00 C ATOM 312 O GLN A 24 -12.693 1.779 3.178 1.00 0.00 O ATOM 313 CB GLN A 24 -15.630 1.678 4.180 1.00 0.00 C ATOM 314 CG GLN A 24 -17.045 1.201 4.462 1.00 0.00 C ATOM 315 CD GLN A 24 -17.959 2.321 4.918 1.00 0.00 C ATOM 316 OE1 GLN A 24 -17.837 3.460 4.466 1.00 0.00 O ATOM 317 NE2 GLN A 24 -18.883 2.004 5.818 1.00 0.00 N ATOM 0 H GLN A 24 -13.725 -0.322 4.376 1.00 0.00 H new ATOM 0 HA GLN A 24 -15.605 0.638 2.299 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -15.053 1.643 5.104 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -15.663 2.721 3.864 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -17.457 0.745 3.562 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -17.017 0.426 5.228 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -18.949 1.047 6.166 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -19.527 2.717 6.161 1.00 0.00 H new ATOM 326 N LYS A 25 -13.924 2.190 1.340 1.00 0.00 N ATOM 327 CA LYS A 25 -12.885 2.977 0.686 1.00 0.00 C ATOM 328 C LYS A 25 -12.238 3.949 1.667 1.00 0.00 C ATOM 329 O LYS A 25 -11.014 4.018 1.771 1.00 0.00 O ATOM 330 CB LYS A 25 -13.470 3.747 -0.500 1.00 0.00 C ATOM 331 CG LYS A 25 -12.426 4.477 -1.327 1.00 0.00 C ATOM 332 CD LYS A 25 -13.027 5.062 -2.594 1.00 0.00 C ATOM 333 CE LYS A 25 -13.671 6.415 -2.332 1.00 0.00 C ATOM 334 NZ LYS A 25 -15.106 6.282 -1.956 1.00 0.00 N ATOM 0 H LYS A 25 -14.784 2.094 0.799 1.00 0.00 H new ATOM 0 HA LYS A 25 -12.119 2.291 0.324 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -14.009 3.052 -1.143 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -14.198 4.469 -0.130 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -11.982 5.275 -0.732 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -11.622 3.789 -1.589 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -12.250 5.168 -3.351 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -13.772 4.375 -2.996 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -13.132 6.925 -1.534 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -13.585 7.037 -3.223 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -15.684 6.887 -2.573 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -15.403 5.291 -2.065 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -15.234 6.574 -0.966 1.00 0.00 H new ATOM 348 N ALA A 26 -13.069 4.696 2.387 1.00 0.00 N ATOM 349 CA ALA A 26 -12.578 5.661 3.362 1.00 0.00 C ATOM 350 C ALA A 26 -11.336 5.137 4.076 1.00 0.00 C ATOM 351 O ALA A 26 -10.376 5.877 4.296 1.00 0.00 O ATOM 352 CB ALA A 26 -13.667 5.993 4.371 1.00 0.00 C ATOM 0 H ALA A 26 -14.085 4.651 2.313 1.00 0.00 H new ATOM 0 HA ALA A 26 -12.302 6.571 2.828 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -13.286 6.715 5.093 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -14.526 6.418 3.852 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -13.970 5.084 4.892 1.00 0.00 H new ATOM 358 N HIS A 27 -11.361 3.858 4.435 1.00 0.00 N ATOM 359 CA HIS A 27 -10.236 3.235 5.124 1.00 0.00 C ATOM 360 C HIS A 27 -9.027 3.123 4.199 1.00 0.00 C ATOM 361 O HIS A 27 -7.907 3.467 4.580 1.00 0.00 O ATOM 362 CB HIS A 27 -10.629 1.850 5.638 1.00 0.00 C ATOM 363 CG HIS A 27 -11.260 1.873 6.996 1.00 0.00 C ATOM 364 ND1 HIS A 27 -12.291 1.033 7.362 1.00 0.00 N ATOM 365 CD2 HIS A 27 -10.998 2.639 8.081 1.00 0.00 C ATOM 366 CE1 HIS A 27 -12.638 1.283 8.612 1.00 0.00 C ATOM 367 NE2 HIS A 27 -11.868 2.253 9.071 1.00 0.00 N ATOM 0 H HIS A 27 -12.148 3.232 4.261 1.00 0.00 H new ATOM 0 HA HIS A 27 -9.966 3.866 5.971 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -11.322 1.392 4.932 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -9.742 1.218 5.669 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -10.245 3.410 8.154 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -13.418 0.780 9.164 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -11.912 2.651 10.009 1.00 0.00 H new ATOM 375 N LEU A 28 -9.261 2.639 2.984 1.00 0.00 N ATOM 376 CA LEU A 28 -8.191 2.481 2.005 1.00 0.00 C ATOM 377 C LEU A 28 -7.516 3.817 1.715 1.00 0.00 C ATOM 378 O LEU A 28 -6.299 3.950 1.843 1.00 0.00 O ATOM 379 CB LEU A 28 -8.743 1.884 0.709 1.00 0.00 C ATOM 380 CG LEU A 28 -7.762 1.793 -0.460 1.00 0.00 C ATOM 381 CD1 LEU A 28 -6.818 0.615 -0.274 1.00 0.00 C ATOM 382 CD2 LEU A 28 -8.512 1.676 -1.778 1.00 0.00 C ATOM 0 H LEU A 28 -10.181 2.349 2.653 1.00 0.00 H new ATOM 0 HA LEU A 28 -7.447 1.803 2.423 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -9.115 0.882 0.924 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -9.599 2.481 0.393 1.00 0.00 H new ATOM 0 HG LEU A 28 -7.169 2.707 -0.484 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -6.127 0.566 -1.116 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -6.255 0.742 0.651 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -7.394 -0.309 -0.224 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -7.798 1.612 -2.599 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -9.131 0.779 -1.766 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -9.145 2.553 -1.915 1.00 0.00 H new ATOM 394 N ALA A 29 -8.314 4.806 1.326 1.00 0.00 N ATOM 395 CA ALA A 29 -7.794 6.133 1.023 1.00 0.00 C ATOM 396 C ALA A 29 -6.934 6.660 2.166 1.00 0.00 C ATOM 397 O ALA A 29 -5.846 7.191 1.942 1.00 0.00 O ATOM 398 CB ALA A 29 -8.938 7.094 0.734 1.00 0.00 C ATOM 0 H ALA A 29 -9.323 4.713 1.213 1.00 0.00 H new ATOM 0 HA ALA A 29 -7.165 6.056 0.136 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -8.535 8.082 0.509 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -9.510 6.732 -0.120 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -9.589 7.157 1.606 1.00 0.00 H new ATOM 404 N GLN A 30 -7.428 6.511 3.391 1.00 0.00 N ATOM 405 CA GLN A 30 -6.704 6.974 4.568 1.00 0.00 C ATOM 406 C GLN A 30 -5.446 6.141 4.796 1.00 0.00 C ATOM 407 O GLN A 30 -4.518 6.573 5.480 1.00 0.00 O ATOM 408 CB GLN A 30 -7.603 6.910 5.804 1.00 0.00 C ATOM 409 CG GLN A 30 -8.569 8.078 5.914 1.00 0.00 C ATOM 410 CD GLN A 30 -9.428 8.010 7.162 1.00 0.00 C ATOM 411 OE1 GLN A 30 -9.120 8.637 8.176 1.00 0.00 O ATOM 412 NE2 GLN A 30 -10.512 7.246 7.093 1.00 0.00 N ATOM 0 H GLN A 30 -8.327 6.073 3.594 1.00 0.00 H new ATOM 0 HA GLN A 30 -6.407 8.009 4.397 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -8.171 5.980 5.782 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -6.978 6.881 6.697 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -8.006 9.011 5.916 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -9.213 8.096 5.035 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -10.728 6.744 6.232 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -11.128 7.161 7.901 1.00 0.00 H new ATOM 421 N HIS A 31 -5.423 4.944 4.219 1.00 0.00 N ATOM 422 CA HIS A 31 -4.279 4.050 4.359 1.00 0.00 C ATOM 423 C HIS A 31 -3.212 4.364 3.314 1.00 0.00 C ATOM 424 O HIS A 31 -2.082 4.711 3.654 1.00 0.00 O ATOM 425 CB HIS A 31 -4.724 2.593 4.228 1.00 0.00 C ATOM 426 CG HIS A 31 -3.652 1.683 3.713 1.00 0.00 C ATOM 427 ND1 HIS A 31 -2.468 1.460 4.384 1.00 0.00 N ATOM 428 CD2 HIS A 31 -3.590 0.936 2.586 1.00 0.00 C ATOM 429 CE1 HIS A 31 -1.724 0.617 3.691 1.00 0.00 C ATOM 430 NE2 HIS A 31 -2.382 0.283 2.595 1.00 0.00 N ATOM 0 H HIS A 31 -6.183 4.571 3.650 1.00 0.00 H new ATOM 0 HA HIS A 31 -3.849 4.203 5.349 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -5.056 2.234 5.202 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -5.584 2.543 3.560 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -2.208 1.880 5.276 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -4.350 0.866 1.821 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.744 0.261 3.972 1.00 0.00 H new