USER MOD reduce.3.24.130724 H: found=0, std=0, add=159, rem=0, adj=6 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 160:sc= -0.127 USER MOD Set 1.2: A 18 CYS SG : rot -111:sc= -1.23 USER MOD Set 1.3: A 31 HIS : no HE2:sc= 0.501 K(o=-0.86,f=-2.9) 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 -51:sc= 0.159 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 X(o=0,f=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HD1:sc= -0.0856 X(o=-0.086,f=-0.23) USER MOD Single : A 30 GLN : amide:sc= -0.0844 K(o=-0.084,f=-1.5!) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -14.487 -4.904 -2.644 1.00 0.00 N ATOM 125 CA PRO A 12 -14.061 -4.257 -3.889 1.00 0.00 C ATOM 126 C PRO A 12 -12.803 -3.416 -3.705 1.00 0.00 C ATOM 127 O PRO A 12 -12.158 -3.025 -4.678 1.00 0.00 O ATOM 128 CB PRO A 12 -15.252 -3.366 -4.251 1.00 0.00 C ATOM 129 CG PRO A 12 -15.929 -3.092 -2.952 1.00 0.00 C ATOM 130 CD PRO A 12 -15.734 -4.326 -2.116 1.00 0.00 C ATOM 0 HA PRO A 12 -13.805 -4.985 -4.659 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -14.925 -2.443 -4.729 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -15.923 -3.866 -4.949 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -15.498 -2.218 -2.464 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -16.989 -2.884 -3.100 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -15.647 -4.084 -1.057 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -16.571 -5.016 -2.218 1.00 0.00 H new ATOM 138 N TYR A 13 -12.458 -3.143 -2.452 1.00 0.00 N ATOM 139 CA TYR A 13 -11.277 -2.347 -2.140 1.00 0.00 C ATOM 140 C TYR A 13 -10.119 -3.238 -1.701 1.00 0.00 C ATOM 141 O TYR A 13 -10.177 -3.875 -0.649 1.00 0.00 O ATOM 142 CB TYR A 13 -11.597 -1.329 -1.044 1.00 0.00 C ATOM 143 CG TYR A 13 -12.858 -0.537 -1.302 1.00 0.00 C ATOM 144 CD1 TYR A 13 -12.879 0.486 -2.243 1.00 0.00 C ATOM 145 CD2 TYR A 13 -14.029 -0.810 -0.605 1.00 0.00 C ATOM 146 CE1 TYR A 13 -14.029 1.213 -2.482 1.00 0.00 C ATOM 147 CE2 TYR A 13 -15.184 -0.089 -0.839 1.00 0.00 C ATOM 148 CZ TYR A 13 -15.179 0.921 -1.778 1.00 0.00 C ATOM 149 OH TYR A 13 -16.327 1.643 -2.012 1.00 0.00 O ATOM 0 H TYR A 13 -12.980 -3.461 -1.635 1.00 0.00 H new ATOM 0 HA TYR A 13 -10.979 -1.816 -3.044 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -11.695 -1.851 -0.092 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -10.759 -0.639 -0.945 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -11.981 0.716 -2.797 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -14.036 -1.599 0.132 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -14.028 2.005 -3.216 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -16.086 -0.315 -0.290 1.00 0.00 H new ATOM 0 HH TYR A 13 -17.046 1.311 -1.435 1.00 0.00 H new ATOM 159 N GLU A 14 -9.069 -3.277 -2.514 1.00 0.00 N ATOM 160 CA GLU A 14 -7.897 -4.090 -2.210 1.00 0.00 C ATOM 161 C GLU A 14 -6.616 -3.380 -2.639 1.00 0.00 C ATOM 162 O GLU A 14 -6.533 -2.839 -3.742 1.00 0.00 O ATOM 163 CB GLU A 14 -7.998 -5.449 -2.905 1.00 0.00 C ATOM 164 CG GLU A 14 -6.734 -6.285 -2.794 1.00 0.00 C ATOM 165 CD GLU A 14 -5.768 -6.035 -3.936 1.00 0.00 C ATOM 166 OE1 GLU A 14 -5.897 -4.988 -4.603 1.00 0.00 O ATOM 167 OE2 GLU A 14 -4.883 -6.887 -4.162 1.00 0.00 O ATOM 0 H GLU A 14 -9.005 -2.755 -3.388 1.00 0.00 H new ATOM 0 HA GLU A 14 -7.862 -4.243 -1.131 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -8.831 -6.006 -2.476 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -8.229 -5.292 -3.959 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -6.238 -6.064 -1.849 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -7.002 -7.341 -2.774 1.00 0.00 H new ATOM 174 N CYS A 15 -5.620 -3.387 -1.760 1.00 0.00 N ATOM 175 CA CYS A 15 -4.343 -2.744 -2.045 1.00 0.00 C ATOM 176 C CYS A 15 -3.414 -3.691 -2.801 1.00 0.00 C ATOM 177 O CYS A 15 -3.648 -4.899 -2.851 1.00 0.00 O ATOM 178 CB CYS A 15 -3.677 -2.287 -0.746 1.00 0.00 C ATOM 179 SG CYS A 15 -2.361 -1.049 -0.981 1.00 0.00 S ATOM 0 H CYS A 15 -5.673 -3.831 -0.843 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.535 -1.874 -2.672 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.439 -1.871 -0.086 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.257 -3.156 -0.240 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.153 -0.419 0.137 1.00 0.00 H new ATOM 184 N LYS A 16 -2.359 -3.134 -3.386 1.00 0.00 N ATOM 185 CA LYS A 16 -1.394 -3.927 -4.137 1.00 0.00 C ATOM 186 C LYS A 16 -0.017 -3.871 -3.482 1.00 0.00 C ATOM 187 O LYS A 16 0.731 -4.848 -3.502 1.00 0.00 O ATOM 188 CB LYS A 16 -1.304 -3.426 -5.581 1.00 0.00 C ATOM 189 CG LYS A 16 -0.885 -4.497 -6.572 1.00 0.00 C ATOM 190 CD LYS A 16 -2.070 -5.333 -7.024 1.00 0.00 C ATOM 191 CE LYS A 16 -2.880 -4.618 -8.094 1.00 0.00 C ATOM 192 NZ LYS A 16 -3.741 -5.561 -8.861 1.00 0.00 N ATOM 0 H LYS A 16 -2.151 -2.136 -3.354 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.735 -4.962 -4.139 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -2.273 -3.027 -5.879 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.592 -2.602 -5.627 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.417 -4.029 -7.438 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.136 -5.143 -6.115 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.716 -6.288 -7.412 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.709 -5.553 -6.169 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -3.503 -3.854 -7.628 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -2.205 -4.105 -8.778 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -4.277 -5.035 -9.580 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -3.145 -6.275 -9.327 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -4.403 -6.033 -8.212 1.00 0.00 H new ATOM 206 N VAL A 17 0.311 -2.721 -2.901 1.00 0.00 N ATOM 207 CA VAL A 17 1.596 -2.539 -2.238 1.00 0.00 C ATOM 208 C VAL A 17 1.732 -3.470 -1.038 1.00 0.00 C ATOM 209 O VAL A 17 2.741 -4.159 -0.884 1.00 0.00 O ATOM 210 CB VAL A 17 1.785 -1.084 -1.769 1.00 0.00 C ATOM 211 CG1 VAL A 17 3.114 -0.924 -1.047 1.00 0.00 C ATOM 212 CG2 VAL A 17 1.691 -0.128 -2.949 1.00 0.00 C ATOM 0 H VAL A 17 -0.296 -1.902 -2.876 1.00 0.00 H new ATOM 0 HA VAL A 17 2.367 -2.780 -2.970 1.00 0.00 H new ATOM 0 HB VAL A 17 0.987 -0.840 -1.068 1.00 0.00 H new ATOM 0 HG11 VAL A 17 3.230 0.110 -0.723 1.00 0.00 H new ATOM 0 HG12 VAL A 17 3.137 -1.581 -0.178 1.00 0.00 H new ATOM 0 HG13 VAL A 17 3.929 -1.186 -1.722 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.827 0.896 -2.600 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.467 -0.369 -3.676 1.00 0.00 H new ATOM 0 HG23 VAL A 17 0.712 -0.224 -3.418 1.00 0.00 H new ATOM 222 N CYS A 18 0.709 -3.485 -0.190 1.00 0.00 N ATOM 223 CA CYS A 18 0.713 -4.331 0.998 1.00 0.00 C ATOM 224 C CYS A 18 -0.295 -5.469 0.859 1.00 0.00 C ATOM 225 O CYS A 18 -0.221 -6.468 1.573 1.00 0.00 O ATOM 226 CB CYS A 18 0.393 -3.501 2.242 1.00 0.00 C ATOM 227 SG CYS A 18 -1.291 -2.805 2.258 1.00 0.00 S ATOM 0 H CYS A 18 -0.133 -2.921 -0.303 1.00 0.00 H new ATOM 0 HA CYS A 18 1.709 -4.762 1.103 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.525 -4.125 3.126 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.112 -2.686 2.317 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.228 -1.513 2.132 1.00 0.00 H new ATOM 232 N SER A 19 -1.235 -5.309 -0.067 1.00 0.00 N ATOM 233 CA SER A 19 -2.260 -6.320 -0.298 1.00 0.00 C ATOM 234 C SER A 19 -3.306 -6.297 0.812 1.00 0.00 C ATOM 235 O SER A 19 -3.952 -7.306 1.094 1.00 0.00 O ATOM 236 CB SER A 19 -1.625 -7.709 -0.388 1.00 0.00 C ATOM 237 OG SER A 19 -2.503 -8.632 -1.009 1.00 0.00 O ATOM 0 H SER A 19 -1.308 -4.489 -0.669 1.00 0.00 H new ATOM 0 HA SER A 19 -2.754 -6.092 -1.243 1.00 0.00 H new ATOM 0 HB2 SER A 19 -0.695 -7.651 -0.953 1.00 0.00 H new ATOM 0 HB3 SER A 19 -1.370 -8.061 0.612 1.00 0.00 H new ATOM 0 HG SER A 19 -3.380 -8.594 -0.573 1.00 0.00 H new ATOM 243 N LYS A 20 -3.468 -5.137 1.440 1.00 0.00 N ATOM 244 CA LYS A 20 -4.436 -4.979 2.519 1.00 0.00 C ATOM 245 C LYS A 20 -5.764 -4.452 1.986 1.00 0.00 C ATOM 246 O LYS A 20 -5.833 -3.349 1.445 1.00 0.00 O ATOM 247 CB LYS A 20 -3.889 -4.028 3.587 1.00 0.00 C ATOM 248 CG LYS A 20 -4.732 -3.983 4.849 1.00 0.00 C ATOM 249 CD LYS A 20 -3.886 -3.678 6.074 1.00 0.00 C ATOM 250 CE LYS A 20 -3.548 -2.198 6.164 1.00 0.00 C ATOM 251 NZ LYS A 20 -3.299 -1.771 7.569 1.00 0.00 N ATOM 0 H LYS A 20 -2.941 -4.292 1.220 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.607 -5.958 2.966 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.875 -4.332 3.848 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.823 -3.024 3.168 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.507 -3.224 4.743 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -5.238 -4.939 4.984 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -4.421 -3.985 6.973 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.966 -4.261 6.036 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -2.666 -1.989 5.559 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -4.367 -1.612 5.746 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -3.072 -0.756 7.588 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -4.150 -1.946 8.141 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.501 -2.312 7.960 1.00 0.00 H new ATOM 265 N ALA A 21 -6.817 -5.248 2.143 1.00 0.00 N ATOM 266 CA ALA A 21 -8.143 -4.859 1.680 1.00 0.00 C ATOM 267 C ALA A 21 -8.936 -4.181 2.793 1.00 0.00 C ATOM 268 O ALA A 21 -8.616 -4.325 3.973 1.00 0.00 O ATOM 269 CB ALA A 21 -8.897 -6.074 1.158 1.00 0.00 C ATOM 0 H ALA A 21 -6.777 -6.165 2.587 1.00 0.00 H new ATOM 0 HA ALA A 21 -8.022 -4.143 0.867 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -9.886 -5.769 0.815 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -8.346 -6.515 0.328 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -9.000 -6.809 1.956 1.00 0.00 H new ATOM 275 N PHE A 22 -9.970 -3.441 2.409 1.00 0.00 N ATOM 276 CA PHE A 22 -10.808 -2.738 3.374 1.00 0.00 C ATOM 277 C PHE A 22 -12.275 -2.784 2.956 1.00 0.00 C ATOM 278 O PHE A 22 -12.598 -2.715 1.770 1.00 0.00 O ATOM 279 CB PHE A 22 -10.351 -1.285 3.515 1.00 0.00 C ATOM 280 CG PHE A 22 -8.865 -1.136 3.677 1.00 0.00 C ATOM 281 CD1 PHE A 22 -8.025 -1.199 2.576 1.00 0.00 C ATOM 282 CD2 PHE A 22 -8.308 -0.935 4.929 1.00 0.00 C ATOM 283 CE1 PHE A 22 -6.658 -1.062 2.722 1.00 0.00 C ATOM 284 CE2 PHE A 22 -6.941 -0.797 5.081 1.00 0.00 C ATOM 285 CZ PHE A 22 -6.115 -0.862 3.976 1.00 0.00 C ATOM 0 H PHE A 22 -10.248 -3.312 1.436 1.00 0.00 H new ATOM 0 HA PHE A 22 -10.707 -3.238 4.337 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -10.670 -0.725 2.636 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -10.849 -0.838 4.376 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -8.444 -1.357 1.593 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -8.949 -0.886 5.797 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -6.014 -1.111 1.856 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -6.519 -0.639 6.063 1.00 0.00 H new ATOM 0 HZ PHE A 22 -5.046 -0.757 4.092 1.00 0.00 H new ATOM 295 N THR A 23 -13.161 -2.902 3.941 1.00 0.00 N ATOM 296 CA THR A 23 -14.593 -2.958 3.677 1.00 0.00 C ATOM 297 C THR A 23 -15.096 -1.646 3.087 1.00 0.00 C ATOM 298 O THR A 23 -15.946 -1.641 2.197 1.00 0.00 O ATOM 299 CB THR A 23 -15.388 -3.270 4.959 1.00 0.00 C ATOM 300 OG1 THR A 23 -15.224 -2.210 5.908 1.00 0.00 O ATOM 301 CG2 THR A 23 -14.930 -4.584 5.574 1.00 0.00 C ATOM 0 H THR A 23 -12.911 -2.961 4.928 1.00 0.00 H new ATOM 0 HA THR A 23 -14.750 -3.760 2.956 1.00 0.00 H new ATOM 0 HB THR A 23 -16.441 -3.359 4.694 1.00 0.00 H new ATOM 0 HG1 THR A 23 -15.734 -2.415 6.719 1.00 0.00 H new ATOM 0 HG21 THR A 23 -15.506 -4.783 6.478 1.00 0.00 H new ATOM 0 HG22 THR A 23 -15.084 -5.393 4.860 1.00 0.00 H new ATOM 0 HG23 THR A 23 -13.871 -4.519 5.825 1.00 0.00 H new ATOM 309 N GLN A 24 -14.565 -0.535 3.589 1.00 0.00 N ATOM 310 CA GLN A 24 -14.962 0.784 3.110 1.00 0.00 C ATOM 311 C GLN A 24 -13.814 1.462 2.370 1.00 0.00 C ATOM 312 O GLN A 24 -12.667 1.019 2.441 1.00 0.00 O ATOM 313 CB GLN A 24 -15.418 1.658 4.279 1.00 0.00 C ATOM 314 CG GLN A 24 -16.777 1.267 4.838 1.00 0.00 C ATOM 315 CD GLN A 24 -17.061 1.904 6.183 1.00 0.00 C ATOM 316 OE1 GLN A 24 -17.248 3.117 6.281 1.00 0.00 O ATOM 317 NE2 GLN A 24 -17.094 1.088 7.230 1.00 0.00 N ATOM 0 H GLN A 24 -13.860 -0.522 4.326 1.00 0.00 H new ATOM 0 HA GLN A 24 -15.793 0.656 2.416 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -14.676 1.600 5.076 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -15.454 2.697 3.952 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -17.554 1.559 4.131 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -16.827 0.183 4.936 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -16.933 0.089 7.103 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -17.280 1.460 8.161 1.00 0.00 H new ATOM 326 N LYS A 25 -14.129 2.540 1.660 1.00 0.00 N ATOM 327 CA LYS A 25 -13.124 3.282 0.908 1.00 0.00 C ATOM 328 C LYS A 25 -12.379 4.259 1.811 1.00 0.00 C ATOM 329 O LYS A 25 -11.208 4.560 1.583 1.00 0.00 O ATOM 330 CB LYS A 25 -13.780 4.038 -0.250 1.00 0.00 C ATOM 331 CG LYS A 25 -14.596 5.240 0.194 1.00 0.00 C ATOM 332 CD LYS A 25 -15.987 4.832 0.649 1.00 0.00 C ATOM 333 CE LYS A 25 -17.002 5.936 0.397 1.00 0.00 C ATOM 334 NZ LYS A 25 -18.298 5.664 1.080 1.00 0.00 N ATOM 0 H LYS A 25 -15.073 2.920 1.590 1.00 0.00 H new ATOM 0 HA LYS A 25 -12.405 2.567 0.507 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -13.005 4.370 -0.941 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -14.426 3.354 -0.800 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -14.081 5.750 1.008 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -14.675 5.951 -0.628 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -16.293 3.928 0.122 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -15.967 4.590 1.712 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -16.599 6.886 0.747 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -17.171 6.037 -0.675 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -18.963 6.439 0.884 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -18.695 4.770 0.728 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -18.142 5.593 2.106 1.00 0.00 H new ATOM 348 N ALA A 26 -13.066 4.751 2.837 1.00 0.00 N ATOM 349 CA ALA A 26 -12.468 5.692 3.776 1.00 0.00 C ATOM 350 C ALA A 26 -11.217 5.104 4.419 1.00 0.00 C ATOM 351 O ALA A 26 -10.229 5.808 4.637 1.00 0.00 O ATOM 352 CB ALA A 26 -13.478 6.085 4.844 1.00 0.00 C ATOM 0 H ALA A 26 -14.037 4.513 3.039 1.00 0.00 H new ATOM 0 HA ALA A 26 -12.175 6.584 3.222 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -13.018 6.788 5.539 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -14.342 6.553 4.373 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -13.798 5.196 5.387 1.00 0.00 H new ATOM 358 N HIS A 27 -11.264 3.811 4.723 1.00 0.00 N ATOM 359 CA HIS A 27 -10.133 3.129 5.342 1.00 0.00 C ATOM 360 C HIS A 27 -8.969 3.008 4.363 1.00 0.00 C ATOM 361 O HIS A 27 -7.834 3.361 4.684 1.00 0.00 O ATOM 362 CB HIS A 27 -10.552 1.742 5.830 1.00 0.00 C ATOM 363 CG HIS A 27 -11.765 1.756 6.707 1.00 0.00 C ATOM 364 ND1 HIS A 27 -12.694 0.736 6.724 1.00 0.00 N ATOM 365 CD2 HIS A 27 -12.200 2.674 7.602 1.00 0.00 C ATOM 366 CE1 HIS A 27 -13.647 1.027 7.591 1.00 0.00 C ATOM 367 NE2 HIS A 27 -13.372 2.197 8.137 1.00 0.00 N ATOM 0 H HIS A 27 -12.073 3.214 4.551 1.00 0.00 H new ATOM 0 HA HIS A 27 -9.805 3.722 6.196 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -10.746 1.105 4.967 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -9.723 1.293 6.378 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -11.716 3.607 7.849 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -14.506 0.412 7.815 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -13.938 2.670 8.842 1.00 0.00 H new ATOM 375 N LEU A 28 -9.259 2.505 3.168 1.00 0.00 N ATOM 376 CA LEU A 28 -8.236 2.336 2.141 1.00 0.00 C ATOM 377 C LEU A 28 -7.616 3.678 1.764 1.00 0.00 C ATOM 378 O LEU A 28 -6.407 3.871 1.889 1.00 0.00 O ATOM 379 CB LEU A 28 -8.836 1.672 0.900 1.00 0.00 C ATOM 380 CG LEU A 28 -7.975 1.707 -0.363 1.00 0.00 C ATOM 381 CD1 LEU A 28 -6.993 0.546 -0.372 1.00 0.00 C ATOM 382 CD2 LEU A 28 -8.851 1.677 -1.607 1.00 0.00 C ATOM 0 H LEU A 28 -10.193 2.207 2.886 1.00 0.00 H new ATOM 0 HA LEU A 28 -7.452 1.695 2.545 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -9.053 0.631 1.139 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -9.789 2.154 0.680 1.00 0.00 H new ATOM 0 HG LEU A 28 -7.406 2.637 -0.366 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -6.389 0.587 -1.278 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -6.343 0.612 0.501 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -7.542 -0.395 -0.345 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -8.221 1.703 -2.496 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -9.447 0.764 -1.610 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -9.513 2.543 -1.607 1.00 0.00 H new ATOM 394 N ALA A 29 -8.453 4.602 1.303 1.00 0.00 N ATOM 395 CA ALA A 29 -7.987 5.927 0.913 1.00 0.00 C ATOM 396 C ALA A 29 -7.054 6.514 1.966 1.00 0.00 C ATOM 397 O ALA A 29 -5.988 7.036 1.641 1.00 0.00 O ATOM 398 CB ALA A 29 -9.171 6.854 0.677 1.00 0.00 C ATOM 0 H ALA A 29 -9.456 4.457 1.191 1.00 0.00 H new ATOM 0 HA ALA A 29 -7.425 5.829 -0.016 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -8.809 7.840 0.386 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -9.798 6.449 -0.118 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -9.756 6.938 1.593 1.00 0.00 H new ATOM 404 N GLN A 30 -7.463 6.425 3.228 1.00 0.00 N ATOM 405 CA GLN A 30 -6.663 6.950 4.328 1.00 0.00 C ATOM 406 C GLN A 30 -5.357 6.175 4.469 1.00 0.00 C ATOM 407 O GLN A 30 -4.320 6.744 4.813 1.00 0.00 O ATOM 408 CB GLN A 30 -7.452 6.883 5.637 1.00 0.00 C ATOM 409 CG GLN A 30 -6.827 7.686 6.766 1.00 0.00 C ATOM 410 CD GLN A 30 -7.841 8.118 7.807 1.00 0.00 C ATOM 411 OE1 GLN A 30 -9.015 7.756 7.733 1.00 0.00 O ATOM 412 NE2 GLN A 30 -7.392 8.897 8.784 1.00 0.00 N ATOM 0 H GLN A 30 -8.343 5.995 3.513 1.00 0.00 H new ATOM 0 HA GLN A 30 -6.426 7.991 4.107 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -8.464 7.247 5.460 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -7.537 5.842 5.947 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -6.052 7.088 7.246 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -6.339 8.568 6.352 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -6.410 9.173 8.806 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -8.029 9.220 9.513 1.00 0.00 H new ATOM 421 N HIS A 31 -5.414 4.875 4.200 1.00 0.00 N ATOM 422 CA HIS A 31 -4.234 4.022 4.296 1.00 0.00 C ATOM 423 C HIS A 31 -3.211 4.387 3.226 1.00 0.00 C ATOM 424 O HIS A 31 -2.033 4.584 3.522 1.00 0.00 O ATOM 425 CB HIS A 31 -4.630 2.551 4.160 1.00 0.00 C ATOM 426 CG HIS A 31 -3.534 1.684 3.621 1.00 0.00 C ATOM 427 ND1 HIS A 31 -2.383 1.400 4.326 1.00 0.00 N ATOM 428 CD2 HIS A 31 -3.419 1.035 2.439 1.00 0.00 C ATOM 429 CE1 HIS A 31 -1.607 0.616 3.600 1.00 0.00 C ATOM 430 NE2 HIS A 31 -2.213 0.379 2.450 1.00 0.00 N ATOM 0 H HIS A 31 -6.264 4.389 3.914 1.00 0.00 H new ATOM 0 HA HIS A 31 -3.781 4.179 5.275 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -4.934 2.173 5.136 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -5.498 2.476 3.504 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -2.165 1.742 5.262 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -4.142 1.033 1.636 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.641 0.234 3.896 1.00 0.00 H new