USER MOD reduce.3.24.130724 H: found=0, std=0, add=182, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 182 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 Single : A 12 GLN : amide:sc= -0.232 X(o=-0.23,f=-0.21) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= -0.216 USER MOD Single : A 21 HIS : no HD1:sc=-0.00952 X(o=-0.0095,f=-0.00024) USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 114 N LEU A 7 -14.340 2.425 -3.174 1.00 0.00 N ATOM 115 CA LEU A 7 -13.179 3.020 -2.440 1.00 0.00 C ATOM 116 C LEU A 7 -12.593 2.019 -1.427 1.00 0.00 C ATOM 117 O LEU A 7 -11.483 2.197 -0.968 1.00 0.00 O ATOM 118 CB LEU A 7 -13.745 4.254 -1.723 1.00 0.00 C ATOM 119 CG LEU A 7 -12.601 5.146 -1.221 1.00 0.00 C ATOM 120 CD1 LEU A 7 -11.925 5.849 -2.401 1.00 0.00 C ATOM 121 CD2 LEU A 7 -13.165 6.199 -0.263 1.00 0.00 C ATOM 0 HA LEU A 7 -12.365 3.280 -3.116 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -14.384 4.818 -2.403 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -14.368 3.943 -0.885 1.00 0.00 H new ATOM 0 HG LEU A 7 -11.867 4.528 -0.705 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -11.115 6.479 -2.034 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -11.522 5.103 -3.087 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -12.656 6.466 -2.924 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -12.356 6.835 0.096 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -13.901 6.809 -0.786 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -13.640 5.703 0.584 1.00 0.00 H new ATOM 133 N ILE A 8 -13.313 0.972 -1.079 1.00 0.00 N ATOM 134 CA ILE A 8 -12.773 -0.026 -0.096 1.00 0.00 C ATOM 135 C ILE A 8 -11.672 -0.863 -0.763 1.00 0.00 C ATOM 136 O ILE A 8 -10.615 -1.067 -0.194 1.00 0.00 O ATOM 137 CB ILE A 8 -13.974 -0.891 0.323 1.00 0.00 C ATOM 138 CG1 ILE A 8 -14.987 -0.024 1.083 1.00 0.00 C ATOM 139 CG2 ILE A 8 -13.514 -2.034 1.237 1.00 0.00 C ATOM 140 CD1 ILE A 8 -16.409 -0.512 0.802 1.00 0.00 C ATOM 0 H ILE A 8 -14.248 0.768 -1.433 1.00 0.00 H new ATOM 0 HA ILE A 8 -12.321 0.447 0.776 1.00 0.00 H new ATOM 0 HB ILE A 8 -14.434 -1.309 -0.572 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -14.784 -0.067 2.153 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -14.885 1.018 0.781 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -14.374 -2.638 1.526 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -12.795 -2.658 0.706 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -13.046 -1.620 2.130 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -17.121 0.109 1.346 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -16.612 -0.446 -0.267 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -16.509 -1.548 1.127 1.00 0.00 H new ATOM 152 N TRP A 9 -11.911 -1.339 -1.963 1.00 0.00 N ATOM 153 CA TRP A 9 -10.876 -2.159 -2.678 1.00 0.00 C ATOM 154 C TRP A 9 -9.689 -1.268 -3.064 1.00 0.00 C ATOM 155 O TRP A 9 -8.549 -1.651 -2.884 1.00 0.00 O ATOM 156 CB TRP A 9 -11.559 -2.730 -3.930 1.00 0.00 C ATOM 157 CG TRP A 9 -12.672 -3.659 -3.543 1.00 0.00 C ATOM 158 CD1 TRP A 9 -12.623 -4.573 -2.544 1.00 0.00 C ATOM 159 CD2 TRP A 9 -13.998 -3.776 -4.136 1.00 0.00 C ATOM 160 NE1 TRP A 9 -13.832 -5.239 -2.486 1.00 0.00 N ATOM 161 CE2 TRP A 9 -14.713 -4.784 -3.447 1.00 0.00 C ATOM 162 CE3 TRP A 9 -14.641 -3.111 -5.193 1.00 0.00 C ATOM 163 CZ2 TRP A 9 -16.024 -5.120 -3.798 1.00 0.00 C ATOM 164 CZ3 TRP A 9 -15.956 -3.445 -5.549 1.00 0.00 C ATOM 165 CH2 TRP A 9 -16.646 -4.446 -4.854 1.00 0.00 C ATOM 0 H TRP A 9 -12.779 -1.196 -2.480 1.00 0.00 H new ATOM 0 HA TRP A 9 -10.493 -2.963 -2.049 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -11.952 -1.917 -4.540 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -10.829 -3.262 -4.540 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -11.776 -4.752 -1.898 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -14.047 -5.977 -1.815 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -14.119 -2.337 -5.736 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -16.552 -5.893 -3.259 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -16.439 -2.927 -6.364 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -17.658 -4.698 -5.133 1.00 0.00 H new ATOM 176 N TRP A 10 -9.952 -0.085 -3.584 1.00 0.00 N ATOM 177 CA TRP A 10 -8.844 0.846 -3.978 1.00 0.00 C ATOM 178 C TRP A 10 -7.967 1.157 -2.754 1.00 0.00 C ATOM 179 O TRP A 10 -6.753 1.172 -2.852 1.00 0.00 O ATOM 180 CB TRP A 10 -9.529 2.115 -4.508 1.00 0.00 C ATOM 181 CG TRP A 10 -8.505 3.154 -4.867 1.00 0.00 C ATOM 182 CD1 TRP A 10 -8.579 4.460 -4.521 1.00 0.00 C ATOM 183 CD2 TRP A 10 -7.264 3.004 -5.623 1.00 0.00 C ATOM 184 NE1 TRP A 10 -7.468 5.120 -5.016 1.00 0.00 N ATOM 185 CE2 TRP A 10 -6.628 4.266 -5.701 1.00 0.00 C ATOM 186 CE3 TRP A 10 -6.634 1.908 -6.241 1.00 0.00 C ATOM 187 CZ2 TRP A 10 -5.413 4.435 -6.368 1.00 0.00 C ATOM 188 CZ3 TRP A 10 -5.413 2.074 -6.913 1.00 0.00 C ATOM 189 CH2 TRP A 10 -4.804 3.335 -6.976 1.00 0.00 C ATOM 0 H TRP A 10 -10.892 0.274 -3.752 1.00 0.00 H new ATOM 0 HA TRP A 10 -8.192 0.413 -4.736 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -10.131 1.872 -5.383 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -10.209 2.511 -3.753 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -9.376 4.914 -3.951 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -7.291 6.117 -4.890 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -7.094 0.932 -6.198 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -4.948 5.409 -6.413 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -4.940 1.225 -7.384 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -3.864 3.456 -7.494 1.00 0.00 H new ATOM 200 N LEU A 11 -8.574 1.397 -1.611 1.00 0.00 N ATOM 201 CA LEU A 11 -7.780 1.700 -0.375 1.00 0.00 C ATOM 202 C LEU A 11 -6.895 0.500 -0.005 1.00 0.00 C ATOM 203 O LEU A 11 -5.750 0.673 0.365 1.00 0.00 O ATOM 204 CB LEU A 11 -8.806 1.988 0.733 1.00 0.00 C ATOM 205 CG LEU A 11 -8.916 3.498 1.002 1.00 0.00 C ATOM 206 CD1 LEU A 11 -7.634 4.004 1.670 1.00 0.00 C ATOM 207 CD2 LEU A 11 -9.137 4.265 -0.310 1.00 0.00 C ATOM 0 H LEU A 11 -9.586 1.396 -1.483 1.00 0.00 H new ATOM 0 HA LEU A 11 -7.116 2.552 -0.522 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -9.780 1.595 0.443 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -8.514 1.472 1.648 1.00 0.00 H new ATOM 0 HG LEU A 11 -9.767 3.667 1.662 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -7.719 5.074 1.857 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -7.485 3.481 2.615 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -6.784 3.817 1.014 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -9.212 5.332 -0.100 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -8.298 4.086 -0.982 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -10.058 3.922 -0.781 1.00 0.00 H new ATOM 219 N GLN A 12 -7.415 -0.708 -0.110 1.00 0.00 N ATOM 220 CA GLN A 12 -6.602 -1.923 0.228 1.00 0.00 C ATOM 221 C GLN A 12 -5.390 -2.016 -0.712 1.00 0.00 C ATOM 222 O GLN A 12 -4.278 -2.242 -0.272 1.00 0.00 O ATOM 223 CB GLN A 12 -7.524 -3.138 0.033 1.00 0.00 C ATOM 224 CG GLN A 12 -7.559 -3.991 1.309 1.00 0.00 C ATOM 225 CD GLN A 12 -6.137 -4.381 1.734 1.00 0.00 C ATOM 226 OE1 GLN A 12 -5.477 -5.149 1.063 1.00 0.00 O ATOM 227 NE2 GLN A 12 -5.631 -3.877 2.828 1.00 0.00 N ATOM 0 H GLN A 12 -8.369 -0.901 -0.416 1.00 0.00 H new ATOM 0 HA GLN A 12 -6.228 -1.880 1.251 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -8.531 -2.803 -0.216 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -7.172 -3.739 -0.805 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -8.045 -3.436 2.111 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -8.153 -4.889 1.137 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -6.182 -3.232 3.394 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -4.685 -4.129 3.116 1.00 0.00 H new ATOM 236 N TYR A 13 -5.606 -1.832 -1.997 1.00 0.00 N ATOM 237 CA TYR A 13 -4.480 -1.893 -2.990 1.00 0.00 C ATOM 238 C TYR A 13 -3.477 -0.759 -2.722 1.00 0.00 C ATOM 239 O TYR A 13 -2.291 -0.913 -2.949 1.00 0.00 O ATOM 240 CB TYR A 13 -5.133 -1.728 -4.367 1.00 0.00 C ATOM 241 CG TYR A 13 -5.431 -3.090 -4.951 1.00 0.00 C ATOM 242 CD1 TYR A 13 -4.407 -3.828 -5.559 1.00 0.00 C ATOM 243 CD2 TYR A 13 -6.728 -3.615 -4.887 1.00 0.00 C ATOM 244 CE1 TYR A 13 -4.679 -5.088 -6.102 1.00 0.00 C ATOM 245 CE2 TYR A 13 -7.000 -4.877 -5.429 1.00 0.00 C ATOM 246 CZ TYR A 13 -5.976 -5.613 -6.037 1.00 0.00 C ATOM 247 OH TYR A 13 -6.244 -6.856 -6.571 1.00 0.00 O ATOM 0 H TYR A 13 -6.522 -1.641 -2.403 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.927 -2.830 -2.923 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.053 -1.150 -4.278 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.470 -1.173 -5.031 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.407 -3.424 -5.608 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -7.518 -3.046 -4.420 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.889 -5.656 -6.571 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -8.000 -5.283 -5.378 1.00 0.00 H new ATOM 0 HH TYR A 13 -7.191 -7.071 -6.441 1.00 0.00 H new ATOM 257 N PHE A 14 -3.946 0.368 -2.233 1.00 0.00 N ATOM 258 CA PHE A 14 -3.030 1.510 -1.934 1.00 0.00 C ATOM 259 C PHE A 14 -2.125 1.136 -0.749 1.00 0.00 C ATOM 260 O PHE A 14 -0.961 1.485 -0.727 1.00 0.00 O ATOM 261 CB PHE A 14 -3.940 2.692 -1.579 1.00 0.00 C ATOM 262 CG PHE A 14 -3.224 3.988 -1.880 1.00 0.00 C ATOM 263 CD1 PHE A 14 -2.353 4.538 -0.933 1.00 0.00 C ATOM 264 CD2 PHE A 14 -3.430 4.636 -3.103 1.00 0.00 C ATOM 265 CE1 PHE A 14 -1.686 5.737 -1.209 1.00 0.00 C ATOM 266 CE2 PHE A 14 -2.764 5.835 -3.380 1.00 0.00 C ATOM 267 CZ PHE A 14 -1.892 6.386 -2.433 1.00 0.00 C ATOM 0 H PHE A 14 -4.930 0.543 -2.028 1.00 0.00 H new ATOM 0 HA PHE A 14 -2.382 1.758 -2.775 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -4.867 2.635 -2.150 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -4.212 2.651 -0.524 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -2.195 4.037 0.011 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -4.103 4.211 -3.833 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -1.013 6.161 -0.479 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -2.922 6.335 -4.324 1.00 0.00 H new ATOM 0 HZ PHE A 14 -1.378 7.312 -2.646 1.00 0.00 H new ATOM 277 N ILE A 15 -2.655 0.421 0.222 1.00 0.00 N ATOM 278 CA ILE A 15 -1.838 0.004 1.408 1.00 0.00 C ATOM 279 C ILE A 15 -0.799 -1.039 0.967 1.00 0.00 C ATOM 280 O ILE A 15 0.349 -0.963 1.359 1.00 0.00 O ATOM 281 CB ILE A 15 -2.833 -0.591 2.421 1.00 0.00 C ATOM 282 CG1 ILE A 15 -3.824 0.487 2.882 1.00 0.00 C ATOM 283 CG2 ILE A 15 -2.088 -1.125 3.650 1.00 0.00 C ATOM 284 CD1 ILE A 15 -5.135 -0.174 3.312 1.00 0.00 C ATOM 0 H ILE A 15 -3.626 0.108 0.241 1.00 0.00 H new ATOM 0 HA ILE A 15 -1.293 0.837 1.852 1.00 0.00 H new ATOM 0 HB ILE A 15 -3.368 -1.405 1.933 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -3.401 1.054 3.712 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -4.009 1.195 2.074 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -2.805 -1.542 4.357 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -1.388 -1.902 3.342 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -1.541 -0.311 4.126 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -5.838 0.592 3.639 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -5.560 -0.721 2.470 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -4.942 -0.864 4.133 1.00 0.00 H new ATOM 296 N THR A 16 -1.188 -2.000 0.152 1.00 0.00 N ATOM 297 CA THR A 16 -0.208 -3.038 -0.317 1.00 0.00 C ATOM 298 C THR A 16 0.858 -2.371 -1.201 1.00 0.00 C ATOM 299 O THR A 16 2.040 -2.619 -1.044 1.00 0.00 O ATOM 300 CB THR A 16 -1.006 -4.092 -1.110 1.00 0.00 C ATOM 301 OG1 THR A 16 -1.684 -3.484 -2.203 1.00 0.00 O ATOM 302 CG2 THR A 16 -2.027 -4.781 -0.199 1.00 0.00 C ATOM 0 H THR A 16 -2.137 -2.109 -0.206 1.00 0.00 H new ATOM 0 HA THR A 16 0.305 -3.513 0.520 1.00 0.00 H new ATOM 0 HB THR A 16 -0.305 -4.834 -1.492 1.00 0.00 H new ATOM 0 HG1 THR A 16 -2.185 -4.166 -2.698 1.00 0.00 H new ATOM 0 HG21 THR A 16 -2.584 -5.523 -0.772 1.00 0.00 H new ATOM 0 HG22 THR A 16 -1.507 -5.273 0.623 1.00 0.00 H new ATOM 0 HG23 THR A 16 -2.718 -4.038 0.201 1.00 0.00 H new ATOM 310 N ARG A 17 0.441 -1.521 -2.116 1.00 0.00 N ATOM 311 CA ARG A 17 1.417 -0.819 -3.012 1.00 0.00 C ATOM 312 C ARG A 17 2.295 0.126 -2.177 1.00 0.00 C ATOM 313 O ARG A 17 3.483 0.236 -2.421 1.00 0.00 O ATOM 314 CB ARG A 17 0.579 -0.030 -4.026 1.00 0.00 C ATOM 315 CG ARG A 17 1.434 0.293 -5.255 1.00 0.00 C ATOM 316 CD ARG A 17 0.614 1.111 -6.261 1.00 0.00 C ATOM 317 NE ARG A 17 0.835 2.543 -5.898 1.00 0.00 N ATOM 318 CZ ARG A 17 -0.028 3.454 -6.266 1.00 0.00 C ATOM 319 NH1 ARG A 17 -1.055 3.728 -5.501 1.00 0.00 N ATOM 320 NH2 ARG A 17 0.138 4.086 -7.401 1.00 0.00 N ATOM 0 H ARG A 17 -0.538 -1.284 -2.279 1.00 0.00 H new ATOM 0 HA ARG A 17 2.080 -1.519 -3.520 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -0.296 -0.610 -4.321 1.00 0.00 H new ATOM 0 HB3 ARG A 17 0.213 0.891 -3.573 1.00 0.00 H new ATOM 0 HG2 ARG A 17 2.321 0.852 -4.955 1.00 0.00 H new ATOM 0 HG3 ARG A 17 1.781 -0.630 -5.720 1.00 0.00 H new ATOM 0 HD2 ARG A 17 0.938 0.912 -7.283 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -0.443 0.852 -6.206 1.00 0.00 H new ATOM 0 HE ARG A 17 1.661 2.811 -5.362 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -1.181 3.231 -4.619 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -1.729 4.438 -5.787 1.00 0.00 H new ATOM 0 HH21 ARG A 17 0.938 3.867 -7.994 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -0.533 4.797 -7.692 1.00 0.00 H new ATOM 334 N ALA A 18 1.721 0.797 -1.196 1.00 0.00 N ATOM 335 CA ALA A 18 2.524 1.728 -0.337 1.00 0.00 C ATOM 336 C ALA A 18 3.583 0.932 0.436 1.00 0.00 C ATOM 337 O ALA A 18 4.705 1.378 0.584 1.00 0.00 O ATOM 338 CB ALA A 18 1.531 2.381 0.632 1.00 0.00 C ATOM 0 H ALA A 18 0.731 0.737 -0.957 1.00 0.00 H new ATOM 0 HA ALA A 18 3.043 2.480 -0.931 1.00 0.00 H new ATOM 0 HB1 ALA A 18 2.062 3.073 1.286 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.775 2.925 0.066 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.050 1.610 1.234 1.00 0.00 H new ATOM 344 N GLU A 19 3.235 -0.243 0.921 1.00 0.00 N ATOM 345 CA GLU A 19 4.220 -1.082 1.678 1.00 0.00 C ATOM 346 C GLU A 19 5.372 -1.493 0.748 1.00 0.00 C ATOM 347 O GLU A 19 6.524 -1.451 1.137 1.00 0.00 O ATOM 348 CB GLU A 19 3.443 -2.309 2.163 1.00 0.00 C ATOM 349 CG GLU A 19 2.728 -1.979 3.477 1.00 0.00 C ATOM 350 CD GLU A 19 1.882 -3.174 3.922 1.00 0.00 C ATOM 351 OE1 GLU A 19 2.461 -4.158 4.351 1.00 0.00 O ATOM 352 OE2 GLU A 19 0.668 -3.085 3.830 1.00 0.00 O ATOM 0 H GLU A 19 2.307 -0.655 0.823 1.00 0.00 H new ATOM 0 HA GLU A 19 4.659 -0.543 2.518 1.00 0.00 H new ATOM 0 HB2 GLU A 19 2.717 -2.614 1.409 1.00 0.00 H new ATOM 0 HB3 GLU A 19 4.123 -3.148 2.308 1.00 0.00 H new ATOM 0 HG2 GLU A 19 3.459 -1.732 4.247 1.00 0.00 H new ATOM 0 HG3 GLU A 19 2.094 -1.102 3.346 1.00 0.00 H new ATOM 359 N ALA A 20 5.063 -1.876 -0.474 1.00 0.00 N ATOM 360 CA ALA A 20 6.132 -2.282 -1.448 1.00 0.00 C ATOM 361 C ALA A 20 7.069 -1.093 -1.717 1.00 0.00 C ATOM 362 O ALA A 20 8.276 -1.248 -1.780 1.00 0.00 O ATOM 363 CB ALA A 20 5.394 -2.687 -2.729 1.00 0.00 C ATOM 0 H ALA A 20 4.112 -1.924 -0.839 1.00 0.00 H new ATOM 0 HA ALA A 20 6.744 -3.100 -1.068 1.00 0.00 H new ATOM 0 HB1 ALA A 20 6.117 -2.995 -3.484 1.00 0.00 H new ATOM 0 HB2 ALA A 20 4.719 -3.515 -2.514 1.00 0.00 H new ATOM 0 HB3 ALA A 20 4.820 -1.839 -3.102 1.00 0.00 H new ATOM 369 N HIS A 21 6.512 0.090 -1.865 1.00 0.00 N ATOM 370 CA HIS A 21 7.345 1.312 -2.121 1.00 0.00 C ATOM 371 C HIS A 21 8.213 1.646 -0.892 1.00 0.00 C ATOM 372 O HIS A 21 9.278 2.219 -1.025 1.00 0.00 O ATOM 373 CB HIS A 21 6.346 2.446 -2.391 1.00 0.00 C ATOM 374 CG HIS A 21 5.869 2.400 -3.821 1.00 0.00 C ATOM 375 ND1 HIS A 21 5.849 3.524 -4.630 1.00 0.00 N ATOM 376 CD2 HIS A 21 5.385 1.373 -4.598 1.00 0.00 C ATOM 377 CE1 HIS A 21 5.368 3.153 -5.831 1.00 0.00 C ATOM 378 NE2 HIS A 21 5.070 1.853 -5.866 1.00 0.00 N ATOM 0 H HIS A 21 5.508 0.261 -1.819 1.00 0.00 H new ATOM 0 HA HIS A 21 8.025 1.163 -2.960 1.00 0.00 H new ATOM 0 HB2 HIS A 21 5.496 2.358 -1.715 1.00 0.00 H new ATOM 0 HB3 HIS A 21 6.816 3.408 -2.189 1.00 0.00 H new ATOM 0 HD2 HIS A 21 5.267 0.350 -4.273 1.00 0.00 H new ATOM 0 HE1 HIS A 21 5.239 3.826 -6.666 1.00 0.00 H new ATOM 0 HE2 HIS A 21 4.693 1.325 -6.653 1.00 0.00 H new ATOM 386 N LEU A 22 7.765 1.292 0.294 1.00 0.00 N ATOM 387 CA LEU A 22 8.552 1.583 1.537 1.00 0.00 C ATOM 388 C LEU A 22 9.660 0.537 1.784 1.00 0.00 C ATOM 389 O LEU A 22 10.524 0.752 2.615 1.00 0.00 O ATOM 390 CB LEU A 22 7.523 1.553 2.676 1.00 0.00 C ATOM 391 CG LEU A 22 7.925 2.546 3.771 1.00 0.00 C ATOM 392 CD1 LEU A 22 7.292 3.912 3.491 1.00 0.00 C ATOM 393 CD2 LEU A 22 7.437 2.031 5.127 1.00 0.00 C ATOM 0 H LEU A 22 6.880 0.810 0.453 1.00 0.00 H new ATOM 0 HA LEU A 22 9.065 2.541 1.458 1.00 0.00 H new ATOM 0 HB2 LEU A 22 6.535 1.804 2.291 1.00 0.00 H new ATOM 0 HB3 LEU A 22 7.457 0.547 3.092 1.00 0.00 H new ATOM 0 HG LEU A 22 9.010 2.647 3.784 1.00 0.00 H new ATOM 0 HD11 LEU A 22 7.581 4.614 4.273 1.00 0.00 H new ATOM 0 HD12 LEU A 22 7.637 4.282 2.525 1.00 0.00 H new ATOM 0 HD13 LEU A 22 6.207 3.814 3.475 1.00 0.00 H new ATOM 0 HD21 LEU A 22 7.722 2.736 5.908 1.00 0.00 H new ATOM 0 HD22 LEU A 22 6.352 1.929 5.108 1.00 0.00 H new ATOM 0 HD23 LEU A 22 7.889 1.061 5.332 1.00 0.00 H new ATOM 405 N GLN A 23 9.654 -0.584 1.088 1.00 0.00 N ATOM 406 CA GLN A 23 10.720 -1.616 1.315 1.00 0.00 C ATOM 407 C GLN A 23 11.828 -1.560 0.242 1.00 0.00 C ATOM 408 O GLN A 23 12.505 -2.545 0.005 1.00 0.00 O ATOM 409 CB GLN A 23 9.991 -2.966 1.290 1.00 0.00 C ATOM 410 CG GLN A 23 10.492 -3.835 2.448 1.00 0.00 C ATOM 411 CD GLN A 23 10.217 -5.313 2.155 1.00 0.00 C ATOM 412 OE1 GLN A 23 9.199 -5.841 2.553 1.00 0.00 O ATOM 413 NE2 GLN A 23 11.087 -6.009 1.474 1.00 0.00 N ATOM 0 H GLN A 23 8.961 -0.825 0.379 1.00 0.00 H new ATOM 0 HA GLN A 23 11.233 -1.445 2.262 1.00 0.00 H new ATOM 0 HB2 GLN A 23 8.915 -2.813 1.375 1.00 0.00 H new ATOM 0 HB3 GLN A 23 10.167 -3.470 0.340 1.00 0.00 H new ATOM 0 HG2 GLN A 23 11.561 -3.678 2.595 1.00 0.00 H new ATOM 0 HG3 GLN A 23 9.997 -3.542 3.374 1.00 0.00 H new ATOM 0 HE21 GLN A 23 11.943 -5.567 1.139 1.00 0.00 H new ATOM 0 HE22 GLN A 23 10.910 -6.994 1.277 1.00 0.00 H new ATOM 422 N VAL A 24 12.030 -0.428 -0.399 1.00 0.00 N ATOM 423 CA VAL A 24 13.105 -0.327 -1.448 1.00 0.00 C ATOM 424 C VAL A 24 14.325 0.461 -0.934 1.00 0.00 C ATOM 425 O VAL A 24 15.369 0.465 -1.564 1.00 0.00 O ATOM 426 CB VAL A 24 12.475 0.364 -2.674 1.00 0.00 C ATOM 427 CG1 VAL A 24 11.201 -0.372 -3.105 1.00 0.00 C ATOM 428 CG2 VAL A 24 12.129 1.827 -2.360 1.00 0.00 C ATOM 0 H VAL A 24 11.499 0.429 -0.242 1.00 0.00 H new ATOM 0 HA VAL A 24 13.473 -1.319 -1.710 1.00 0.00 H new ATOM 0 HB VAL A 24 13.205 0.337 -3.483 1.00 0.00 H new ATOM 0 HG11 VAL A 24 10.768 0.128 -3.971 1.00 0.00 H new ATOM 0 HG12 VAL A 24 11.446 -1.402 -3.365 1.00 0.00 H new ATOM 0 HG13 VAL A 24 10.482 -0.366 -2.286 1.00 0.00 H new ATOM 0 HG21 VAL A 24 11.686 2.293 -3.240 1.00 0.00 H new ATOM 0 HG22 VAL A 24 11.419 1.864 -1.534 1.00 0.00 H new ATOM 0 HG23 VAL A 24 13.036 2.364 -2.083 1.00 0.00 H new ATOM 438 N TRP A 25 14.201 1.122 0.194 1.00 0.00 N ATOM 439 CA TRP A 25 15.340 1.912 0.759 1.00 0.00 C ATOM 440 C TRP A 25 15.564 1.547 2.237 1.00 0.00 C ATOM 441 O TRP A 25 15.782 2.408 3.068 1.00 0.00 O ATOM 442 CB TRP A 25 14.915 3.376 0.596 1.00 0.00 C ATOM 443 CG TRP A 25 16.119 4.220 0.320 1.00 0.00 C ATOM 444 CD1 TRP A 25 16.728 4.332 -0.882 1.00 0.00 C ATOM 445 CD2 TRP A 25 16.868 5.068 1.240 1.00 0.00 C ATOM 446 NE1 TRP A 25 17.804 5.192 -0.760 1.00 0.00 N ATOM 447 CE2 TRP A 25 17.932 5.672 0.528 1.00 0.00 C ATOM 448 CE3 TRP A 25 16.732 5.367 2.607 1.00 0.00 C ATOM 449 CZ2 TRP A 25 18.827 6.543 1.152 1.00 0.00 C ATOM 450 CZ3 TRP A 25 17.629 6.241 3.237 1.00 0.00 C ATOM 451 CH2 TRP A 25 18.675 6.828 2.512 1.00 0.00 C ATOM 0 H TRP A 25 13.348 1.147 0.753 1.00 0.00 H new ATOM 0 HA TRP A 25 16.285 1.711 0.254 1.00 0.00 H new ATOM 0 HB2 TRP A 25 14.199 3.469 -0.220 1.00 0.00 H new ATOM 0 HB3 TRP A 25 14.415 3.723 1.500 1.00 0.00 H new ATOM 0 HD1 TRP A 25 16.424 3.831 -1.789 1.00 0.00 H new ATOM 0 HE1 TRP A 25 18.427 5.441 -1.528 1.00 0.00 H new ATOM 0 HE3 TRP A 25 15.930 4.920 3.176 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 19.631 6.993 0.588 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 17.513 6.463 4.288 1.00 0.00 H new ATOM 0 HH2 TRP A 25 19.363 7.500 3.004 1.00 0.00 H new ATOM 462 N ILE A 26 15.512 0.276 2.565 1.00 0.00 N ATOM 463 CA ILE A 26 15.722 -0.166 3.981 1.00 0.00 C ATOM 464 C ILE A 26 16.493 -1.498 4.001 1.00 0.00 C ATOM 465 O ILE A 26 15.903 -2.555 4.132 1.00 0.00 O ATOM 466 CB ILE A 26 14.329 -0.318 4.623 1.00 0.00 C ATOM 467 CG1 ILE A 26 13.360 -1.053 3.681 1.00 0.00 C ATOM 468 CG2 ILE A 26 13.753 1.060 4.962 1.00 0.00 C ATOM 469 CD1 ILE A 26 12.431 -1.955 4.496 1.00 0.00 C ATOM 0 H ILE A 26 15.331 -0.480 1.905 1.00 0.00 H new ATOM 0 HA ILE A 26 16.311 0.560 4.541 1.00 0.00 H new ATOM 0 HB ILE A 26 14.444 -0.905 5.534 1.00 0.00 H new ATOM 0 HG12 ILE A 26 12.774 -0.331 3.112 1.00 0.00 H new ATOM 0 HG13 ILE A 26 13.920 -1.649 2.960 1.00 0.00 H new ATOM 0 HG21 ILE A 26 12.769 0.942 5.415 1.00 0.00 H new ATOM 0 HG22 ILE A 26 14.416 1.569 5.662 1.00 0.00 H new ATOM 0 HG23 ILE A 26 13.664 1.651 4.051 1.00 0.00 H new ATOM 0 HD11 ILE A 26 11.746 -2.474 3.825 1.00 0.00 H new ATOM 0 HD12 ILE A 26 13.024 -2.686 5.046 1.00 0.00 H new ATOM 0 HD13 ILE A 26 11.860 -1.349 5.199 1.00 0.00 H new