USER MOD reduce.3.24.130724 H: found=0, std=0, add=182, rem=0, adj=3 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 X(o=0,f=-0.036) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 HIS : no HE2:sc= -3.47! C(o=-3.5!,f=-5.5!) USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=-0.17) USER MOD ----------------------------------------------------------------- ATOM 114 N LEU A 7 -14.897 1.436 -2.728 1.00 0.00 N ATOM 115 CA LEU A 7 -13.993 2.376 -1.988 1.00 0.00 C ATOM 116 C LEU A 7 -13.008 1.580 -1.116 1.00 0.00 C ATOM 117 O LEU A 7 -11.844 1.924 -1.023 1.00 0.00 O ATOM 118 CB LEU A 7 -14.924 3.234 -1.120 1.00 0.00 C ATOM 119 CG LEU A 7 -14.133 4.339 -0.412 1.00 0.00 C ATOM 120 CD1 LEU A 7 -13.829 5.474 -1.394 1.00 0.00 C ATOM 121 CD2 LEU A 7 -14.963 4.885 0.752 1.00 0.00 C ATOM 0 HA LEU A 7 -13.395 2.992 -2.660 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -15.703 3.677 -1.741 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -15.423 2.606 -0.382 1.00 0.00 H new ATOM 0 HG LEU A 7 -13.195 3.928 -0.038 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -13.267 6.256 -0.884 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -13.240 5.087 -2.226 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -14.764 5.888 -1.773 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -14.405 5.672 1.259 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -15.900 5.292 0.371 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -15.177 4.080 1.455 1.00 0.00 H new ATOM 133 N ILE A 8 -13.469 0.518 -0.486 1.00 0.00 N ATOM 134 CA ILE A 8 -12.568 -0.315 0.377 1.00 0.00 C ATOM 135 C ILE A 8 -11.548 -1.043 -0.510 1.00 0.00 C ATOM 136 O ILE A 8 -10.378 -1.096 -0.183 1.00 0.00 O ATOM 137 CB ILE A 8 -13.480 -1.309 1.118 1.00 0.00 C ATOM 138 CG1 ILE A 8 -14.361 -0.548 2.117 1.00 0.00 C ATOM 139 CG2 ILE A 8 -12.635 -2.338 1.883 1.00 0.00 C ATOM 140 CD1 ILE A 8 -15.510 -1.443 2.592 1.00 0.00 C ATOM 0 H ILE A 8 -14.435 0.194 -0.535 1.00 0.00 H new ATOM 0 HA ILE A 8 -12.005 0.286 1.092 1.00 0.00 H new ATOM 0 HB ILE A 8 -14.102 -1.825 0.387 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -13.763 -0.227 2.970 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -14.760 0.352 1.650 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -13.293 -3.035 2.403 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -12.007 -2.887 1.181 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -12.005 -1.824 2.609 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -16.130 -0.894 3.301 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -16.115 -1.742 1.737 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -15.103 -2.330 3.077 1.00 0.00 H new ATOM 152 N TRP A 9 -11.983 -1.595 -1.623 1.00 0.00 N ATOM 153 CA TRP A 9 -11.041 -2.319 -2.543 1.00 0.00 C ATOM 154 C TRP A 9 -9.934 -1.372 -3.038 1.00 0.00 C ATOM 155 O TRP A 9 -8.773 -1.741 -3.067 1.00 0.00 O ATOM 156 CB TRP A 9 -11.896 -2.818 -3.718 1.00 0.00 C ATOM 157 CG TRP A 9 -11.949 -4.314 -3.700 1.00 0.00 C ATOM 158 CD1 TRP A 9 -12.751 -5.054 -2.900 1.00 0.00 C ATOM 159 CD2 TRP A 9 -11.183 -5.260 -4.501 1.00 0.00 C ATOM 160 NE1 TRP A 9 -12.526 -6.394 -3.159 1.00 0.00 N ATOM 161 CE2 TRP A 9 -11.569 -6.573 -4.137 1.00 0.00 C ATOM 162 CE3 TRP A 9 -10.201 -5.110 -5.496 1.00 0.00 C ATOM 163 CZ2 TRP A 9 -10.999 -7.696 -4.741 1.00 0.00 C ATOM 164 CZ3 TRP A 9 -9.627 -6.236 -6.106 1.00 0.00 C ATOM 165 CH2 TRP A 9 -10.025 -7.526 -5.730 1.00 0.00 C ATOM 0 H TRP A 9 -12.954 -1.575 -1.934 1.00 0.00 H new ATOM 0 HA TRP A 9 -10.544 -3.146 -2.035 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -12.903 -2.407 -3.648 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -11.475 -2.470 -4.661 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -13.452 -4.663 -2.178 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -13.009 -7.157 -2.685 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -9.886 -4.121 -5.793 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -11.308 -8.688 -4.447 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -8.874 -6.108 -6.870 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -9.580 -8.388 -6.204 1.00 0.00 H new ATOM 176 N TRP A 10 -10.285 -0.162 -3.418 1.00 0.00 N ATOM 177 CA TRP A 10 -9.255 0.815 -3.904 1.00 0.00 C ATOM 178 C TRP A 10 -8.269 1.137 -2.770 1.00 0.00 C ATOM 179 O TRP A 10 -7.068 1.158 -2.974 1.00 0.00 O ATOM 180 CB TRP A 10 -10.029 2.071 -4.330 1.00 0.00 C ATOM 181 CG TRP A 10 -10.148 2.106 -5.821 1.00 0.00 C ATOM 182 CD1 TRP A 10 -11.306 2.001 -6.513 1.00 0.00 C ATOM 183 CD2 TRP A 10 -9.091 2.256 -6.816 1.00 0.00 C ATOM 184 NE1 TRP A 10 -11.029 2.076 -7.865 1.00 0.00 N ATOM 185 CE2 TRP A 10 -9.679 2.233 -8.104 1.00 0.00 C ATOM 186 CE3 TRP A 10 -7.696 2.407 -6.724 1.00 0.00 C ATOM 187 CZ2 TRP A 10 -8.905 2.356 -9.260 1.00 0.00 C ATOM 188 CZ3 TRP A 10 -6.916 2.531 -7.884 1.00 0.00 C ATOM 189 CH2 TRP A 10 -7.519 2.506 -9.150 1.00 0.00 C ATOM 0 H TRP A 10 -11.242 0.190 -3.412 1.00 0.00 H new ATOM 0 HA TRP A 10 -8.673 0.416 -4.735 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -11.020 2.071 -3.876 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -9.516 2.965 -3.975 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -12.287 1.878 -6.079 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -11.737 2.022 -8.597 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -7.222 2.428 -5.754 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -9.374 2.335 -10.233 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -5.845 2.646 -7.801 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -6.914 2.603 -10.039 1.00 0.00 H new ATOM 200 N LEU A 11 -8.774 1.375 -1.577 1.00 0.00 N ATOM 201 CA LEU A 11 -7.881 1.684 -0.411 1.00 0.00 C ATOM 202 C LEU A 11 -6.927 0.504 -0.162 1.00 0.00 C ATOM 203 O LEU A 11 -5.752 0.701 0.088 1.00 0.00 O ATOM 204 CB LEU A 11 -8.814 1.902 0.790 1.00 0.00 C ATOM 205 CG LEU A 11 -9.276 3.365 0.833 1.00 0.00 C ATOM 206 CD1 LEU A 11 -10.434 3.516 1.824 1.00 0.00 C ATOM 207 CD2 LEU A 11 -8.112 4.256 1.278 1.00 0.00 C ATOM 0 H LEU A 11 -9.771 1.368 -1.362 1.00 0.00 H new ATOM 0 HA LEU A 11 -7.264 2.565 -0.588 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -9.677 1.241 0.716 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -8.296 1.648 1.715 1.00 0.00 H new ATOM 0 HG LEU A 11 -9.609 3.663 -0.161 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -10.757 4.557 1.850 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -11.266 2.885 1.510 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -10.104 3.214 2.818 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -8.440 5.295 1.309 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -7.779 3.951 2.270 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -7.287 4.157 0.572 1.00 0.00 H new ATOM 219 N GLN A 12 -7.428 -0.711 -0.241 1.00 0.00 N ATOM 220 CA GLN A 12 -6.568 -1.924 -0.026 1.00 0.00 C ATOM 221 C GLN A 12 -5.442 -1.957 -1.075 1.00 0.00 C ATOM 222 O GLN A 12 -4.296 -2.222 -0.755 1.00 0.00 O ATOM 223 CB GLN A 12 -7.508 -3.126 -0.202 1.00 0.00 C ATOM 224 CG GLN A 12 -7.084 -4.273 0.725 1.00 0.00 C ATOM 225 CD GLN A 12 -8.207 -4.573 1.725 1.00 0.00 C ATOM 226 OE1 GLN A 12 -9.308 -4.913 1.338 1.00 0.00 O ATOM 227 NE2 GLN A 12 -7.978 -4.462 3.007 1.00 0.00 N ATOM 0 H GLN A 12 -8.406 -0.915 -0.447 1.00 0.00 H new ATOM 0 HA GLN A 12 -6.095 -1.928 0.956 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -8.533 -2.830 0.020 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -7.490 -3.462 -1.239 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -6.860 -5.164 0.138 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -6.172 -4.004 1.258 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -7.056 -4.177 3.338 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -8.721 -4.660 3.677 1.00 0.00 H new ATOM 236 N TYR A 13 -5.773 -1.680 -2.319 1.00 0.00 N ATOM 237 CA TYR A 13 -4.747 -1.678 -3.414 1.00 0.00 C ATOM 238 C TYR A 13 -3.708 -0.565 -3.190 1.00 0.00 C ATOM 239 O TYR A 13 -2.571 -0.685 -3.607 1.00 0.00 O ATOM 240 CB TYR A 13 -5.527 -1.436 -4.715 1.00 0.00 C ATOM 241 CG TYR A 13 -5.121 -2.461 -5.747 1.00 0.00 C ATOM 242 CD1 TYR A 13 -5.784 -3.693 -5.812 1.00 0.00 C ATOM 243 CD2 TYR A 13 -4.080 -2.179 -6.640 1.00 0.00 C ATOM 244 CE1 TYR A 13 -5.407 -4.640 -6.769 1.00 0.00 C ATOM 245 CE2 TYR A 13 -3.703 -3.127 -7.596 1.00 0.00 C ATOM 246 CZ TYR A 13 -4.365 -4.358 -7.662 1.00 0.00 C ATOM 247 OH TYR A 13 -3.992 -5.292 -8.605 1.00 0.00 O ATOM 0 H TYR A 13 -6.720 -1.453 -2.623 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.195 -2.618 -3.444 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.599 -1.500 -4.526 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.329 -0.431 -5.088 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.586 -3.911 -5.123 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.568 -1.229 -6.590 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -5.919 -5.589 -6.820 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -2.900 -2.909 -8.284 1.00 0.00 H new ATOM 0 HH TYR A 13 -3.255 -4.936 -9.144 1.00 0.00 H new ATOM 257 N PHE A 14 -4.087 0.508 -2.533 1.00 0.00 N ATOM 258 CA PHE A 14 -3.125 1.624 -2.275 1.00 0.00 C ATOM 259 C PHE A 14 -2.214 1.269 -1.086 1.00 0.00 C ATOM 260 O PHE A 14 -1.028 1.540 -1.112 1.00 0.00 O ATOM 261 CB PHE A 14 -3.994 2.848 -1.958 1.00 0.00 C ATOM 262 CG PHE A 14 -3.220 4.107 -2.267 1.00 0.00 C ATOM 263 CD1 PHE A 14 -2.408 4.687 -1.285 1.00 0.00 C ATOM 264 CD2 PHE A 14 -3.313 4.694 -3.536 1.00 0.00 C ATOM 265 CE1 PHE A 14 -1.690 5.854 -1.571 1.00 0.00 C ATOM 266 CE2 PHE A 14 -2.594 5.861 -3.821 1.00 0.00 C ATOM 267 CZ PHE A 14 -1.782 6.440 -2.839 1.00 0.00 C ATOM 0 H PHE A 14 -5.026 0.657 -2.164 1.00 0.00 H new ATOM 0 HA PHE A 14 -2.472 1.813 -3.127 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -4.911 2.818 -2.546 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -4.288 2.837 -0.908 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -2.336 4.234 -0.307 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -3.939 4.246 -4.294 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -1.065 6.303 -0.813 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -2.666 6.314 -4.799 1.00 0.00 H new ATOM 0 HZ PHE A 14 -1.226 7.339 -3.060 1.00 0.00 H new ATOM 277 N ILE A 15 -2.768 0.668 -0.053 1.00 0.00 N ATOM 278 CA ILE A 15 -1.955 0.285 1.152 1.00 0.00 C ATOM 279 C ILE A 15 -0.893 -0.767 0.777 1.00 0.00 C ATOM 280 O ILE A 15 0.251 -0.653 1.177 1.00 0.00 O ATOM 281 CB ILE A 15 -2.970 -0.274 2.168 1.00 0.00 C ATOM 282 CG1 ILE A 15 -3.870 0.864 2.669 1.00 0.00 C ATOM 283 CG2 ILE A 15 -2.244 -0.894 3.369 1.00 0.00 C ATOM 284 CD1 ILE A 15 -5.150 0.288 3.279 1.00 0.00 C ATOM 0 H ILE A 15 -3.757 0.425 0.006 1.00 0.00 H new ATOM 0 HA ILE A 15 -1.408 1.132 1.565 1.00 0.00 H new ATOM 0 HB ILE A 15 -3.568 -1.041 1.675 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -3.339 1.459 3.412 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -4.119 1.532 1.844 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -2.977 -1.283 4.076 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -1.603 -1.706 3.027 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -1.636 -0.133 3.859 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -5.783 1.102 3.632 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -5.686 -0.287 2.524 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -4.894 -0.362 4.116 1.00 0.00 H new ATOM 296 N THR A 16 -1.262 -1.778 0.019 1.00 0.00 N ATOM 297 CA THR A 16 -0.272 -2.836 -0.380 1.00 0.00 C ATOM 298 C THR A 16 0.850 -2.237 -1.255 1.00 0.00 C ATOM 299 O THR A 16 1.996 -2.639 -1.149 1.00 0.00 O ATOM 300 CB THR A 16 -1.086 -3.919 -1.124 1.00 0.00 C ATOM 301 OG1 THR A 16 -0.323 -5.117 -1.254 1.00 0.00 O ATOM 302 CG2 THR A 16 -1.514 -3.443 -2.515 1.00 0.00 C ATOM 0 H THR A 16 -2.207 -1.916 -0.341 1.00 0.00 H new ATOM 0 HA THR A 16 0.234 -3.268 0.484 1.00 0.00 H new ATOM 0 HB THR A 16 -1.980 -4.115 -0.532 1.00 0.00 H new ATOM 0 HG1 THR A 16 -0.853 -5.793 -1.726 1.00 0.00 H new ATOM 0 HG21 THR A 16 -2.084 -4.230 -3.009 1.00 0.00 H new ATOM 0 HG22 THR A 16 -2.133 -2.551 -2.420 1.00 0.00 H new ATOM 0 HG23 THR A 16 -0.630 -3.209 -3.108 1.00 0.00 H new ATOM 310 N ARG A 17 0.533 -1.280 -2.103 1.00 0.00 N ATOM 311 CA ARG A 17 1.578 -0.649 -2.975 1.00 0.00 C ATOM 312 C ARG A 17 2.502 0.232 -2.118 1.00 0.00 C ATOM 313 O ARG A 17 3.701 0.250 -2.321 1.00 0.00 O ATOM 314 CB ARG A 17 0.817 0.198 -4.004 1.00 0.00 C ATOM 315 CG ARG A 17 1.649 0.337 -5.285 1.00 0.00 C ATOM 316 CD ARG A 17 1.190 1.572 -6.072 1.00 0.00 C ATOM 317 NE ARG A 17 1.273 1.198 -7.518 1.00 0.00 N ATOM 318 CZ ARG A 17 1.144 2.117 -8.439 1.00 0.00 C ATOM 319 NH1 ARG A 17 -0.048 2.557 -8.756 1.00 0.00 N ATOM 320 NH2 ARG A 17 2.206 2.593 -9.038 1.00 0.00 N ATOM 0 H ARG A 17 -0.409 -0.909 -2.227 1.00 0.00 H new ATOM 0 HA ARG A 17 2.203 -1.393 -3.469 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -0.142 -0.267 -4.232 1.00 0.00 H new ATOM 0 HB3 ARG A 17 0.604 1.184 -3.590 1.00 0.00 H new ATOM 0 HG2 ARG A 17 2.706 0.426 -5.035 1.00 0.00 H new ATOM 0 HG3 ARG A 17 1.541 -0.557 -5.899 1.00 0.00 H new ATOM 0 HD2 ARG A 17 0.172 1.851 -5.800 1.00 0.00 H new ATOM 0 HD3 ARG A 17 1.825 2.431 -5.855 1.00 0.00 H new ATOM 0 HE ARG A 17 1.430 0.226 -7.785 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -0.872 2.183 -8.285 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -0.153 3.274 -9.474 1.00 0.00 H new ATOM 0 HH21 ARG A 17 3.132 2.247 -8.786 1.00 0.00 H new ATOM 0 HH22 ARG A 17 2.108 3.310 -9.757 1.00 0.00 H new ATOM 334 N ALA A 18 1.944 0.950 -1.164 1.00 0.00 N ATOM 335 CA ALA A 18 2.771 1.833 -0.277 1.00 0.00 C ATOM 336 C ALA A 18 3.765 0.983 0.530 1.00 0.00 C ATOM 337 O ALA A 18 4.912 1.354 0.692 1.00 0.00 O ATOM 338 CB ALA A 18 1.779 2.540 0.653 1.00 0.00 C ATOM 0 H ALA A 18 0.944 0.960 -0.963 1.00 0.00 H new ATOM 0 HA ALA A 18 3.355 2.553 -0.849 1.00 0.00 H new ATOM 0 HB1 ALA A 18 2.321 3.202 1.328 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.076 3.124 0.059 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.233 1.797 1.234 1.00 0.00 H new ATOM 344 N GLU A 19 3.329 -0.154 1.021 1.00 0.00 N ATOM 345 CA GLU A 19 4.236 -1.049 1.811 1.00 0.00 C ATOM 346 C GLU A 19 5.362 -1.585 0.907 1.00 0.00 C ATOM 347 O GLU A 19 6.490 -1.738 1.342 1.00 0.00 O ATOM 348 CB GLU A 19 3.339 -2.192 2.306 1.00 0.00 C ATOM 349 CG GLU A 19 3.961 -2.847 3.544 1.00 0.00 C ATOM 350 CD GLU A 19 2.861 -3.202 4.549 1.00 0.00 C ATOM 351 OE1 GLU A 19 2.323 -4.293 4.451 1.00 0.00 O ATOM 352 OE2 GLU A 19 2.574 -2.376 5.399 1.00 0.00 O ATOM 0 H GLU A 19 2.377 -0.503 0.907 1.00 0.00 H new ATOM 0 HA GLU A 19 4.716 -0.530 2.640 1.00 0.00 H new ATOM 0 HB2 GLU A 19 2.347 -1.809 2.546 1.00 0.00 H new ATOM 0 HB3 GLU A 19 3.212 -2.933 1.517 1.00 0.00 H new ATOM 0 HG2 GLU A 19 4.507 -3.745 3.256 1.00 0.00 H new ATOM 0 HG3 GLU A 19 4.681 -2.169 4.003 1.00 0.00 H new ATOM 359 N ALA A 20 5.050 -1.866 -0.343 1.00 0.00 N ATOM 360 CA ALA A 20 6.072 -2.394 -1.307 1.00 0.00 C ATOM 361 C ALA A 20 7.268 -1.437 -1.431 1.00 0.00 C ATOM 362 O ALA A 20 8.399 -1.845 -1.246 1.00 0.00 O ATOM 363 CB ALA A 20 5.347 -2.525 -2.650 1.00 0.00 C ATOM 0 H ALA A 20 4.117 -1.749 -0.738 1.00 0.00 H new ATOM 0 HA ALA A 20 6.476 -3.348 -0.969 1.00 0.00 H new ATOM 0 HB1 ALA A 20 6.039 -2.907 -3.401 1.00 0.00 H new ATOM 0 HB2 ALA A 20 4.509 -3.214 -2.545 1.00 0.00 H new ATOM 0 HB3 ALA A 20 4.977 -1.548 -2.961 1.00 0.00 H new ATOM 369 N HIS A 21 7.033 -0.178 -1.737 1.00 0.00 N ATOM 370 CA HIS A 21 8.177 0.788 -1.866 1.00 0.00 C ATOM 371 C HIS A 21 8.700 1.264 -0.494 1.00 0.00 C ATOM 372 O HIS A 21 9.577 2.105 -0.436 1.00 0.00 O ATOM 373 CB HIS A 21 7.661 1.954 -2.734 1.00 0.00 C ATOM 374 CG HIS A 21 6.750 2.875 -1.960 1.00 0.00 C ATOM 375 ND1 HIS A 21 7.223 3.760 -1.005 1.00 0.00 N ATOM 376 CD2 HIS A 21 5.392 3.062 -2.003 1.00 0.00 C ATOM 377 CE1 HIS A 21 6.167 4.432 -0.515 1.00 0.00 C ATOM 378 NE2 HIS A 21 5.026 4.046 -1.089 1.00 0.00 N ATOM 0 H HIS A 21 6.108 0.219 -1.901 1.00 0.00 H new ATOM 0 HA HIS A 21 9.037 0.309 -2.334 1.00 0.00 H new ATOM 0 HB2 HIS A 21 8.508 2.522 -3.119 1.00 0.00 H new ATOM 0 HB3 HIS A 21 7.126 1.555 -3.596 1.00 0.00 H new ATOM 0 HD1 HIS A 21 8.196 3.880 -0.724 1.00 0.00 H new ATOM 0 HD2 HIS A 21 4.710 2.527 -2.648 1.00 0.00 H new ATOM 0 HE1 HIS A 21 6.234 5.192 0.250 1.00 0.00 H new ATOM 386 N LEU A 22 8.188 0.748 0.603 1.00 0.00 N ATOM 387 CA LEU A 22 8.679 1.180 1.951 1.00 0.00 C ATOM 388 C LEU A 22 9.779 0.230 2.457 1.00 0.00 C ATOM 389 O LEU A 22 10.600 0.616 3.271 1.00 0.00 O ATOM 390 CB LEU A 22 7.454 1.129 2.869 1.00 0.00 C ATOM 391 CG LEU A 22 7.596 2.168 3.988 1.00 0.00 C ATOM 392 CD1 LEU A 22 6.415 3.140 3.939 1.00 0.00 C ATOM 393 CD2 LEU A 22 7.615 1.457 5.346 1.00 0.00 C ATOM 0 H LEU A 22 7.449 0.045 0.620 1.00 0.00 H new ATOM 0 HA LEU A 22 9.117 2.177 1.921 1.00 0.00 H new ATOM 0 HB2 LEU A 22 6.549 1.323 2.293 1.00 0.00 H new ATOM 0 HB3 LEU A 22 7.351 0.132 3.298 1.00 0.00 H new ATOM 0 HG LEU A 22 8.526 2.720 3.852 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.518 3.878 4.735 1.00 0.00 H new ATOM 0 HD12 LEU A 22 6.401 3.647 2.974 1.00 0.00 H new ATOM 0 HD13 LEU A 22 5.484 2.589 4.073 1.00 0.00 H new ATOM 0 HD21 LEU A 22 7.716 2.195 6.142 1.00 0.00 H new ATOM 0 HD22 LEU A 22 6.685 0.904 5.480 1.00 0.00 H new ATOM 0 HD23 LEU A 22 8.457 0.766 5.383 1.00 0.00 H new ATOM 405 N GLN A 23 9.804 -0.999 1.987 1.00 0.00 N ATOM 406 CA GLN A 23 10.843 -1.975 2.432 1.00 0.00 C ATOM 407 C GLN A 23 11.757 -2.323 1.252 1.00 0.00 C ATOM 408 O GLN A 23 11.331 -2.328 0.110 1.00 0.00 O ATOM 409 CB GLN A 23 10.075 -3.216 2.900 1.00 0.00 C ATOM 410 CG GLN A 23 9.225 -2.884 4.132 1.00 0.00 C ATOM 411 CD GLN A 23 8.249 -4.031 4.419 1.00 0.00 C ATOM 412 OE1 GLN A 23 8.605 -5.191 4.330 1.00 0.00 O ATOM 413 NE2 GLN A 23 7.020 -3.759 4.768 1.00 0.00 N ATOM 0 H GLN A 23 9.139 -1.366 1.307 1.00 0.00 H new ATOM 0 HA GLN A 23 11.470 -1.575 3.229 1.00 0.00 H new ATOM 0 HB2 GLN A 23 9.435 -3.580 2.096 1.00 0.00 H new ATOM 0 HB3 GLN A 23 10.775 -4.017 3.138 1.00 0.00 H new ATOM 0 HG2 GLN A 23 9.870 -2.719 4.995 1.00 0.00 H new ATOM 0 HG3 GLN A 23 8.673 -1.959 3.965 1.00 0.00 H new ATOM 0 HE21 GLN A 23 6.714 -2.789 4.845 1.00 0.00 H new ATOM 0 HE22 GLN A 23 6.366 -4.517 4.964 1.00 0.00 H new ATOM 422 N VAL A 24 13.007 -2.611 1.536 1.00 0.00 N ATOM 423 CA VAL A 24 14.011 -2.969 0.471 1.00 0.00 C ATOM 424 C VAL A 24 14.065 -1.872 -0.613 1.00 0.00 C ATOM 425 O VAL A 24 14.174 -2.151 -1.796 1.00 0.00 O ATOM 426 CB VAL A 24 13.559 -4.328 -0.108 1.00 0.00 C ATOM 427 CG1 VAL A 24 14.686 -4.940 -0.947 1.00 0.00 C ATOM 428 CG2 VAL A 24 13.212 -5.305 1.026 1.00 0.00 C ATOM 0 H VAL A 24 13.385 -2.614 2.483 1.00 0.00 H new ATOM 0 HA VAL A 24 15.020 -3.044 0.876 1.00 0.00 H new ATOM 0 HB VAL A 24 12.679 -4.157 -0.728 1.00 0.00 H new ATOM 0 HG11 VAL A 24 14.359 -5.898 -1.352 1.00 0.00 H new ATOM 0 HG12 VAL A 24 14.936 -4.266 -1.767 1.00 0.00 H new ATOM 0 HG13 VAL A 24 15.565 -5.092 -0.320 1.00 0.00 H new ATOM 0 HG21 VAL A 24 12.895 -6.258 0.601 1.00 0.00 H new ATOM 0 HG22 VAL A 24 14.090 -5.461 1.653 1.00 0.00 H new ATOM 0 HG23 VAL A 24 12.404 -4.890 1.629 1.00 0.00 H new ATOM 438 N TRP A 25 13.985 -0.621 -0.208 1.00 0.00 N ATOM 439 CA TRP A 25 14.024 0.516 -1.183 1.00 0.00 C ATOM 440 C TRP A 25 14.949 1.633 -0.670 1.00 0.00 C ATOM 441 O TRP A 25 15.878 2.038 -1.347 1.00 0.00 O ATOM 442 CB TRP A 25 12.567 0.995 -1.268 1.00 0.00 C ATOM 443 CG TRP A 25 12.306 1.634 -2.597 1.00 0.00 C ATOM 444 CD1 TRP A 25 12.601 1.086 -3.797 1.00 0.00 C ATOM 445 CD2 TRP A 25 11.695 2.928 -2.876 1.00 0.00 C ATOM 446 NE1 TRP A 25 12.218 1.962 -4.794 1.00 0.00 N ATOM 447 CE2 TRP A 25 11.651 3.109 -4.279 1.00 0.00 C ATOM 448 CE3 TRP A 25 11.180 3.950 -2.060 1.00 0.00 C ATOM 449 CZ2 TRP A 25 11.116 4.266 -4.850 1.00 0.00 C ATOM 450 CZ3 TRP A 25 10.641 5.113 -2.630 1.00 0.00 C ATOM 451 CH2 TRP A 25 10.609 5.272 -4.022 1.00 0.00 C ATOM 0 H TRP A 25 13.893 -0.340 0.768 1.00 0.00 H new ATOM 0 HA TRP A 25 14.415 0.223 -2.157 1.00 0.00 H new ATOM 0 HB2 TRP A 25 11.891 0.152 -1.123 1.00 0.00 H new ATOM 0 HB3 TRP A 25 12.364 1.707 -0.468 1.00 0.00 H new ATOM 0 HD1 TRP A 25 13.061 0.121 -3.951 1.00 0.00 H new ATOM 0 HE1 TRP A 25 12.340 1.782 -5.791 1.00 0.00 H new ATOM 0 HE3 TRP A 25 11.199 3.839 -0.986 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 11.094 4.383 -5.923 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 10.248 5.891 -1.992 1.00 0.00 H new ATOM 0 HH2 TRP A 25 10.193 6.170 -4.454 1.00 0.00 H new ATOM 462 N ILE A 26 14.697 2.128 0.523 1.00 0.00 N ATOM 463 CA ILE A 26 15.548 3.219 1.102 1.00 0.00 C ATOM 464 C ILE A 26 16.832 2.624 1.709 1.00 0.00 C ATOM 465 O ILE A 26 16.768 1.641 2.426 1.00 0.00 O ATOM 466 CB ILE A 26 14.679 3.885 2.184 1.00 0.00 C ATOM 467 CG1 ILE A 26 13.423 4.517 1.551 1.00 0.00 C ATOM 468 CG2 ILE A 26 15.481 4.970 2.916 1.00 0.00 C ATOM 469 CD1 ILE A 26 13.807 5.587 0.519 1.00 0.00 C ATOM 0 H ILE A 26 13.932 1.819 1.123 1.00 0.00 H new ATOM 0 HA ILE A 26 15.864 3.941 0.349 1.00 0.00 H new ATOM 0 HB ILE A 26 14.374 3.119 2.897 1.00 0.00 H new ATOM 0 HG12 ILE A 26 12.824 3.743 1.072 1.00 0.00 H new ATOM 0 HG13 ILE A 26 12.804 4.963 2.330 1.00 0.00 H new ATOM 0 HG21 ILE A 26 14.855 5.433 3.679 1.00 0.00 H new ATOM 0 HG22 ILE A 26 16.355 4.521 3.388 1.00 0.00 H new ATOM 0 HG23 ILE A 26 15.804 5.728 2.202 1.00 0.00 H new ATOM 0 HD11 ILE A 26 12.903 6.017 0.087 1.00 0.00 H new ATOM 0 HD12 ILE A 26 14.385 6.372 1.007 1.00 0.00 H new ATOM 0 HD13 ILE A 26 14.405 5.133 -0.271 1.00 0.00 H new