USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 181 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 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 75:sc= 0.649 USER MOD Single : A 20 SER OG : rot 32:sc= 0.98 USER MOD Single : A 24 THR OG1 : rot 74:sc= 0.238 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 93 N LEU A 7 -0.647 23.010 6.343 1.00 0.00 N ATOM 94 CA LEU A 7 -0.260 22.729 4.966 1.00 0.00 C ATOM 95 C LEU A 7 0.608 21.479 4.895 1.00 0.00 C ATOM 96 O LEU A 7 0.391 20.609 4.050 1.00 0.00 O ATOM 97 CB LEU A 7 0.508 23.921 4.386 1.00 0.00 C ATOM 98 CG LEU A 7 -0.355 24.633 3.342 1.00 0.00 C ATOM 99 CD1 LEU A 7 -1.598 25.215 4.018 1.00 0.00 C ATOM 100 CD2 LEU A 7 0.452 25.763 2.701 1.00 0.00 C ATOM 0 HA LEU A 7 -1.165 22.560 4.382 1.00 0.00 H new ATOM 0 HB2 LEU A 7 0.778 24.614 5.183 1.00 0.00 H new ATOM 0 HB3 LEU A 7 1.438 23.580 3.931 1.00 0.00 H new ATOM 0 HG LEU A 7 -0.659 23.921 2.575 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -2.213 25.722 3.274 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -2.173 24.411 4.477 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -1.295 25.927 4.785 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -0.161 26.271 1.957 1.00 0.00 H new ATOM 0 HD22 LEU A 7 0.755 26.475 3.469 1.00 0.00 H new ATOM 0 HD23 LEU A 7 1.338 25.349 2.220 1.00 0.00 H new ATOM 112 N ILE A 8 1.589 21.396 5.787 1.00 0.00 N ATOM 113 CA ILE A 8 2.483 20.246 5.816 1.00 0.00 C ATOM 114 C ILE A 8 1.714 18.974 6.149 1.00 0.00 C ATOM 115 O ILE A 8 1.968 17.916 5.571 1.00 0.00 O ATOM 116 CB ILE A 8 3.587 20.466 6.851 1.00 0.00 C ATOM 117 CG1 ILE A 8 4.569 21.522 6.334 1.00 0.00 C ATOM 118 CG2 ILE A 8 4.332 19.150 7.097 1.00 0.00 C ATOM 119 CD1 ILE A 8 5.629 20.855 5.450 1.00 0.00 C ATOM 0 H ILE A 8 1.784 22.105 6.494 1.00 0.00 H new ATOM 0 HA ILE A 8 2.930 20.135 4.828 1.00 0.00 H new ATOM 0 HB ILE A 8 3.143 20.809 7.786 1.00 0.00 H new ATOM 0 HG12 ILE A 8 4.034 22.282 5.765 1.00 0.00 H new ATOM 0 HG13 ILE A 8 5.047 22.029 7.172 1.00 0.00 H new ATOM 0 HG21 ILE A 8 5.118 19.309 7.835 1.00 0.00 H new ATOM 0 HG22 ILE A 8 3.633 18.400 7.468 1.00 0.00 H new ATOM 0 HG23 ILE A 8 4.775 18.803 6.164 1.00 0.00 H new ATOM 0 HD11 ILE A 8 6.325 21.610 5.084 1.00 0.00 H new ATOM 0 HD12 ILE A 8 6.173 20.111 6.032 1.00 0.00 H new ATOM 0 HD13 ILE A 8 5.144 20.369 4.604 1.00 0.00 H new ATOM 131 N THR A 9 0.765 19.089 7.070 1.00 0.00 N ATOM 132 CA THR A 9 -0.051 17.945 7.456 1.00 0.00 C ATOM 133 C THR A 9 -0.890 17.459 6.281 1.00 0.00 C ATOM 134 O THR A 9 -0.988 16.259 6.028 1.00 0.00 O ATOM 135 CB THR A 9 -0.968 18.324 8.621 1.00 0.00 C ATOM 136 OG1 THR A 9 -0.188 18.514 9.791 1.00 0.00 O ATOM 137 CG2 THR A 9 -1.998 17.219 8.848 1.00 0.00 C ATOM 0 H THR A 9 0.543 19.956 7.560 1.00 0.00 H new ATOM 0 HA THR A 9 0.615 17.140 7.766 1.00 0.00 H new ATOM 0 HB THR A 9 -1.493 19.250 8.387 1.00 0.00 H new ATOM 0 HG1 THR A 9 -0.773 18.759 10.538 1.00 0.00 H new ATOM 0 HG21 THR A 9 -2.649 17.493 9.678 1.00 0.00 H new ATOM 0 HG22 THR A 9 -2.596 17.088 7.946 1.00 0.00 H new ATOM 0 HG23 THR A 9 -1.485 16.286 9.082 1.00 0.00 H new ATOM 145 N LEU A 10 -1.498 18.400 5.568 1.00 0.00 N ATOM 146 CA LEU A 10 -2.332 18.053 4.426 1.00 0.00 C ATOM 147 C LEU A 10 -1.513 17.350 3.351 1.00 0.00 C ATOM 148 O LEU A 10 -1.968 16.381 2.741 1.00 0.00 O ATOM 149 CB LEU A 10 -2.966 19.318 3.838 1.00 0.00 C ATOM 150 CG LEU A 10 -4.485 19.143 3.756 1.00 0.00 C ATOM 151 CD1 LEU A 10 -5.083 19.222 5.162 1.00 0.00 C ATOM 152 CD2 LEU A 10 -5.080 20.253 2.888 1.00 0.00 C ATOM 0 H LEU A 10 -1.430 19.400 5.759 1.00 0.00 H new ATOM 0 HA LEU A 10 -3.115 17.376 4.769 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.722 20.181 4.458 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.559 19.513 2.846 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.716 18.173 3.315 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -6.164 19.098 5.105 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.659 18.432 5.783 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.852 20.192 5.602 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -6.161 20.129 2.829 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -4.849 21.223 3.329 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -4.654 20.199 1.886 1.00 0.00 H new ATOM 164 N THR A 11 -0.302 17.845 3.119 1.00 0.00 N ATOM 165 CA THR A 11 0.573 17.257 2.115 1.00 0.00 C ATOM 166 C THR A 11 0.933 15.822 2.486 1.00 0.00 C ATOM 167 O THR A 11 0.849 14.919 1.657 1.00 0.00 O ATOM 168 CB THR A 11 1.853 18.086 1.986 1.00 0.00 C ATOM 169 OG1 THR A 11 1.518 19.418 1.623 1.00 0.00 O ATOM 170 CG2 THR A 11 2.757 17.474 0.913 1.00 0.00 C ATOM 0 H THR A 11 0.093 18.647 3.610 1.00 0.00 H new ATOM 0 HA THR A 11 0.044 17.252 1.162 1.00 0.00 H new ATOM 0 HB THR A 11 2.380 18.090 2.940 1.00 0.00 H new ATOM 0 HG1 THR A 11 1.145 19.885 2.400 1.00 0.00 H new ATOM 0 HG21 THR A 11 3.668 18.066 0.823 1.00 0.00 H new ATOM 0 HG22 THR A 11 3.015 16.453 1.193 1.00 0.00 H new ATOM 0 HG23 THR A 11 2.233 17.467 -0.043 1.00 0.00 H new ATOM 178 N VAL A 12 1.344 15.625 3.734 1.00 0.00 N ATOM 179 CA VAL A 12 1.727 14.297 4.201 1.00 0.00 C ATOM 180 C VAL A 12 0.516 13.370 4.252 1.00 0.00 C ATOM 181 O VAL A 12 0.653 12.150 4.183 1.00 0.00 O ATOM 182 CB VAL A 12 2.356 14.396 5.592 1.00 0.00 C ATOM 183 CG1 VAL A 12 2.649 12.991 6.121 1.00 0.00 C ATOM 184 CG2 VAL A 12 3.663 15.188 5.505 1.00 0.00 C ATOM 0 H VAL A 12 1.420 16.361 4.436 1.00 0.00 H new ATOM 0 HA VAL A 12 2.453 13.884 3.501 1.00 0.00 H new ATOM 0 HB VAL A 12 1.666 14.903 6.267 1.00 0.00 H new ATOM 0 HG11 VAL A 12 3.097 13.062 7.112 1.00 0.00 H new ATOM 0 HG12 VAL A 12 1.720 12.424 6.182 1.00 0.00 H new ATOM 0 HG13 VAL A 12 3.339 12.485 5.446 1.00 0.00 H new ATOM 0 HG21 VAL A 12 4.112 15.259 6.496 1.00 0.00 H new ATOM 0 HG22 VAL A 12 4.352 14.680 4.830 1.00 0.00 H new ATOM 0 HG23 VAL A 12 3.457 16.190 5.127 1.00 0.00 H new ATOM 194 N GLY A 13 -0.665 13.957 4.372 1.00 0.00 N ATOM 195 CA GLY A 13 -1.895 13.178 4.432 1.00 0.00 C ATOM 196 C GLY A 13 -2.252 12.605 3.063 1.00 0.00 C ATOM 197 O GLY A 13 -2.560 11.419 2.932 1.00 0.00 O ATOM 0 H GLY A 13 -0.799 14.967 4.430 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -1.780 12.366 5.150 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -2.710 13.807 4.790 1.00 0.00 H new ATOM 201 N PHE A 14 -2.203 13.458 2.048 1.00 0.00 N ATOM 202 CA PHE A 14 -2.530 13.037 0.692 1.00 0.00 C ATOM 203 C PHE A 14 -1.382 12.245 0.082 1.00 0.00 C ATOM 204 O PHE A 14 -1.599 11.335 -0.718 1.00 0.00 O ATOM 205 CB PHE A 14 -2.832 14.260 -0.180 1.00 0.00 C ATOM 206 CG PHE A 14 -3.178 13.808 -1.578 1.00 0.00 C ATOM 207 CD1 PHE A 14 -4.392 13.153 -1.824 1.00 0.00 C ATOM 208 CD2 PHE A 14 -2.285 14.043 -2.631 1.00 0.00 C ATOM 209 CE1 PHE A 14 -4.711 12.733 -3.121 1.00 0.00 C ATOM 210 CE2 PHE A 14 -2.606 13.624 -3.927 1.00 0.00 C ATOM 211 CZ PHE A 14 -3.818 12.969 -4.172 1.00 0.00 C ATOM 0 H PHE A 14 -1.942 14.440 2.137 1.00 0.00 H new ATOM 0 HA PHE A 14 -3.412 12.397 0.736 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -3.659 14.828 0.245 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -1.969 14.925 -0.204 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -5.082 12.972 -1.013 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -1.349 14.548 -2.443 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -5.646 12.227 -3.310 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -1.918 13.806 -4.739 1.00 0.00 H new ATOM 0 HZ PHE A 14 -4.064 12.646 -5.173 1.00 0.00 H new ATOM 221 N GLY A 15 -0.162 12.595 0.470 1.00 0.00 N ATOM 222 CA GLY A 15 1.021 11.912 -0.048 1.00 0.00 C ATOM 223 C GLY A 15 1.089 10.481 0.470 1.00 0.00 C ATOM 224 O GLY A 15 1.506 9.568 -0.244 1.00 0.00 O ATOM 0 H GLY A 15 0.036 13.342 1.136 1.00 0.00 H new ATOM 0 HA2 GLY A 15 0.997 11.908 -1.138 1.00 0.00 H new ATOM 0 HA3 GLY A 15 1.919 12.454 0.249 1.00 0.00 H new ATOM 228 N ILE A 16 0.666 10.292 1.716 1.00 0.00 N ATOM 229 CA ILE A 16 0.675 8.961 2.316 1.00 0.00 C ATOM 230 C ILE A 16 -0.422 8.093 1.717 1.00 0.00 C ATOM 231 O ILE A 16 -0.215 6.907 1.451 1.00 0.00 O ATOM 232 CB ILE A 16 0.478 9.068 3.829 1.00 0.00 C ATOM 233 CG1 ILE A 16 1.757 9.606 4.475 1.00 0.00 C ATOM 234 CG2 ILE A 16 0.149 7.689 4.406 1.00 0.00 C ATOM 235 CD1 ILE A 16 2.707 8.444 4.773 1.00 0.00 C ATOM 0 H ILE A 16 0.317 11.033 2.324 1.00 0.00 H new ATOM 0 HA ILE A 16 1.639 8.498 2.108 1.00 0.00 H new ATOM 0 HB ILE A 16 -0.347 9.749 4.038 1.00 0.00 H new ATOM 0 HG12 ILE A 16 2.239 10.322 3.810 1.00 0.00 H new ATOM 0 HG13 ILE A 16 1.516 10.138 5.395 1.00 0.00 H new ATOM 0 HG21 ILE A 16 0.009 7.770 5.484 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -0.766 7.312 3.949 1.00 0.00 H new ATOM 0 HG23 ILE A 16 0.969 7.002 4.197 1.00 0.00 H new ATOM 0 HD11 ILE A 16 3.618 8.827 5.233 1.00 0.00 H new ATOM 0 HD12 ILE A 16 2.223 7.744 5.454 1.00 0.00 H new ATOM 0 HD13 ILE A 16 2.958 7.932 3.844 1.00 0.00 H new ATOM 247 N LEU A 17 -1.584 8.691 1.510 1.00 0.00 N ATOM 248 CA LEU A 17 -2.715 7.959 0.935 1.00 0.00 C ATOM 249 C LEU A 17 -2.351 7.404 -0.438 1.00 0.00 C ATOM 250 O LEU A 17 -2.646 6.248 -0.748 1.00 0.00 O ATOM 251 CB LEU A 17 -3.930 8.881 0.810 1.00 0.00 C ATOM 252 CG LEU A 17 -5.098 8.306 1.613 1.00 0.00 C ATOM 253 CD1 LEU A 17 -4.770 8.367 3.106 1.00 0.00 C ATOM 254 CD2 LEU A 17 -6.359 9.127 1.336 1.00 0.00 C ATOM 0 H LEU A 17 -1.774 9.669 1.726 1.00 0.00 H new ATOM 0 HA LEU A 17 -2.959 7.129 1.598 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -3.681 9.878 1.174 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -4.213 8.986 -0.237 1.00 0.00 H new ATOM 0 HG LEU A 17 -5.265 7.270 1.319 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -5.602 7.957 3.678 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -3.871 7.784 3.305 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -4.603 9.403 3.400 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -7.192 8.718 1.908 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -6.191 10.163 1.630 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -6.594 9.086 0.272 1.00 0.00 H new ATOM 266 N ILE A 18 -1.707 8.229 -1.253 1.00 0.00 N ATOM 267 CA ILE A 18 -1.303 7.806 -2.586 1.00 0.00 C ATOM 268 C ILE A 18 -0.266 6.693 -2.505 1.00 0.00 C ATOM 269 O ILE A 18 -0.300 5.745 -3.287 1.00 0.00 O ATOM 270 CB ILE A 18 -0.722 8.993 -3.359 1.00 0.00 C ATOM 271 CG1 ILE A 18 -1.824 10.028 -3.610 1.00 0.00 C ATOM 272 CG2 ILE A 18 -0.156 8.510 -4.696 1.00 0.00 C ATOM 273 CD1 ILE A 18 -2.583 9.676 -4.896 1.00 0.00 C ATOM 0 H ILE A 18 -1.455 9.189 -1.016 1.00 0.00 H new ATOM 0 HA ILE A 18 -2.183 7.429 -3.108 1.00 0.00 H new ATOM 0 HB ILE A 18 0.077 9.449 -2.775 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -2.512 10.052 -2.765 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -1.388 11.024 -3.695 1.00 0.00 H new ATOM 0 HG21 ILE A 18 0.257 9.357 -5.244 1.00 0.00 H new ATOM 0 HG22 ILE A 18 0.630 7.777 -4.515 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -0.951 8.051 -5.283 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -3.365 10.415 -5.070 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -1.891 9.675 -5.738 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -3.033 8.688 -4.794 1.00 0.00 H new ATOM 285 N PHE A 19 0.648 6.814 -1.552 1.00 0.00 N ATOM 286 CA PHE A 19 1.689 5.807 -1.375 1.00 0.00 C ATOM 287 C PHE A 19 1.072 4.455 -1.030 1.00 0.00 C ATOM 288 O PHE A 19 1.441 3.427 -1.600 1.00 0.00 O ATOM 289 CB PHE A 19 2.645 6.233 -0.259 1.00 0.00 C ATOM 290 CG PHE A 19 3.788 5.250 -0.170 1.00 0.00 C ATOM 291 CD1 PHE A 19 4.694 5.135 -1.232 1.00 0.00 C ATOM 292 CD2 PHE A 19 3.943 4.457 0.972 1.00 0.00 C ATOM 293 CE1 PHE A 19 5.754 4.224 -1.150 1.00 0.00 C ATOM 294 CE2 PHE A 19 5.003 3.546 1.054 1.00 0.00 C ATOM 295 CZ PHE A 19 5.908 3.430 -0.009 1.00 0.00 C ATOM 0 H PHE A 19 0.692 7.592 -0.894 1.00 0.00 H new ATOM 0 HA PHE A 19 2.242 5.715 -2.310 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.028 7.234 -0.456 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.114 6.276 0.692 1.00 0.00 H new ATOM 0 HD1 PHE A 19 4.575 5.748 -2.113 1.00 0.00 H new ATOM 0 HD2 PHE A 19 3.245 4.548 1.791 1.00 0.00 H new ATOM 0 HE1 PHE A 19 6.453 4.134 -1.968 1.00 0.00 H new ATOM 0 HE2 PHE A 19 5.123 2.934 1.935 1.00 0.00 H new ATOM 0 HZ PHE A 19 6.725 2.727 0.053 1.00 0.00 H new ATOM 305 N SER A 20 0.127 4.464 -0.096 1.00 0.00 N ATOM 306 CA SER A 20 -0.537 3.233 0.313 1.00 0.00 C ATOM 307 C SER A 20 -1.380 2.673 -0.827 1.00 0.00 C ATOM 308 O SER A 20 -1.417 1.461 -1.043 1.00 0.00 O ATOM 309 CB SER A 20 -1.427 3.499 1.528 1.00 0.00 C ATOM 310 OG SER A 20 -2.035 4.776 1.392 1.00 0.00 O ATOM 0 H SER A 20 -0.194 5.302 0.388 1.00 0.00 H new ATOM 0 HA SER A 20 0.226 2.501 0.576 1.00 0.00 H new ATOM 0 HB2 SER A 20 -2.191 2.726 1.610 1.00 0.00 H new ATOM 0 HB3 SER A 20 -0.835 3.460 2.443 1.00 0.00 H new ATOM 0 HG SER A 20 -2.189 4.966 0.443 1.00 0.00 H new ATOM 316 N LEU A 21 -2.064 3.558 -1.550 1.00 0.00 N ATOM 317 CA LEU A 21 -2.903 3.135 -2.652 1.00 0.00 C ATOM 318 C LEU A 21 -2.076 2.407 -3.706 1.00 0.00 C ATOM 319 O LEU A 21 -2.529 1.422 -4.289 1.00 0.00 O ATOM 320 CB LEU A 21 -3.581 4.359 -3.283 1.00 0.00 C ATOM 321 CG LEU A 21 -4.539 3.904 -4.383 1.00 0.00 C ATOM 322 CD1 LEU A 21 -5.642 3.031 -3.781 1.00 0.00 C ATOM 323 CD2 LEU A 21 -5.169 5.127 -5.052 1.00 0.00 C ATOM 0 H LEU A 21 -2.049 4.565 -1.388 1.00 0.00 H new ATOM 0 HA LEU A 21 -3.662 2.452 -2.271 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -4.125 4.919 -2.522 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.829 5.031 -3.697 1.00 0.00 H new ATOM 0 HG LEU A 21 -3.985 3.327 -5.124 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -6.322 2.709 -4.569 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -5.196 2.156 -3.307 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -6.194 3.605 -3.037 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -5.852 4.801 -5.836 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -5.719 5.705 -4.309 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -4.386 5.747 -5.488 1.00 0.00 H new ATOM 335 N ILE A 22 -0.871 2.903 -3.949 1.00 0.00 N ATOM 336 CA ILE A 22 0.008 2.292 -4.943 1.00 0.00 C ATOM 337 C ILE A 22 0.455 0.908 -4.484 1.00 0.00 C ATOM 338 O ILE A 22 0.571 -0.015 -5.291 1.00 0.00 O ATOM 339 CB ILE A 22 1.233 3.179 -5.173 1.00 0.00 C ATOM 340 CG1 ILE A 22 0.801 4.473 -5.870 1.00 0.00 C ATOM 341 CG2 ILE A 22 2.240 2.440 -6.055 1.00 0.00 C ATOM 342 CD1 ILE A 22 1.887 5.535 -5.692 1.00 0.00 C ATOM 0 H ILE A 22 -0.480 3.719 -3.478 1.00 0.00 H new ATOM 0 HA ILE A 22 -0.545 2.190 -5.877 1.00 0.00 H new ATOM 0 HB ILE A 22 1.694 3.417 -4.214 1.00 0.00 H new ATOM 0 HG12 ILE A 22 0.629 4.288 -6.930 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -0.141 4.827 -5.451 1.00 0.00 H new ATOM 0 HG21 ILE A 22 3.113 3.072 -6.219 1.00 0.00 H new ATOM 0 HG22 ILE A 22 2.547 1.518 -5.562 1.00 0.00 H new ATOM 0 HG23 ILE A 22 1.779 2.203 -7.014 1.00 0.00 H new ATOM 0 HD11 ILE A 22 1.580 6.456 -6.188 1.00 0.00 H new ATOM 0 HD12 ILE A 22 2.037 5.727 -4.630 1.00 0.00 H new ATOM 0 HD13 ILE A 22 2.819 5.180 -6.132 1.00 0.00 H new ATOM 354 N VAL A 23 0.695 0.770 -3.184 1.00 0.00 N ATOM 355 CA VAL A 23 1.122 -0.508 -2.626 1.00 0.00 C ATOM 356 C VAL A 23 -0.013 -1.524 -2.702 1.00 0.00 C ATOM 357 O VAL A 23 0.187 -2.664 -3.122 1.00 0.00 O ATOM 358 CB VAL A 23 1.550 -0.324 -1.170 1.00 0.00 C ATOM 359 CG1 VAL A 23 1.966 -1.676 -0.588 1.00 0.00 C ATOM 360 CG2 VAL A 23 2.734 0.644 -1.106 1.00 0.00 C ATOM 0 H VAL A 23 0.602 1.522 -2.501 1.00 0.00 H new ATOM 0 HA VAL A 23 1.967 -0.877 -3.207 1.00 0.00 H new ATOM 0 HB VAL A 23 0.718 0.080 -0.594 1.00 0.00 H new ATOM 0 HG11 VAL A 23 2.272 -1.547 0.450 1.00 0.00 H new ATOM 0 HG12 VAL A 23 1.124 -2.367 -0.635 1.00 0.00 H new ATOM 0 HG13 VAL A 23 2.799 -2.079 -1.164 1.00 0.00 H new ATOM 0 HG21 VAL A 23 3.040 0.776 -0.068 1.00 0.00 H new ATOM 0 HG22 VAL A 23 3.567 0.239 -1.681 1.00 0.00 H new ATOM 0 HG23 VAL A 23 2.439 1.607 -1.523 1.00 0.00 H new ATOM 370 N THR A 24 -1.207 -1.103 -2.299 1.00 0.00 N ATOM 371 CA THR A 24 -2.369 -1.983 -2.333 1.00 0.00 C ATOM 372 C THR A 24 -2.669 -2.413 -3.767 1.00 0.00 C ATOM 373 O THR A 24 -3.164 -3.516 -4.003 1.00 0.00 O ATOM 374 CB THR A 24 -3.588 -1.267 -1.746 1.00 0.00 C ATOM 375 OG1 THR A 24 -3.309 -0.888 -0.405 1.00 0.00 O ATOM 376 CG2 THR A 24 -4.797 -2.204 -1.775 1.00 0.00 C ATOM 0 H THR A 24 -1.395 -0.164 -1.947 1.00 0.00 H new ATOM 0 HA THR A 24 -2.149 -2.868 -1.736 1.00 0.00 H new ATOM 0 HB THR A 24 -3.809 -0.378 -2.337 1.00 0.00 H new ATOM 0 HG1 THR A 24 -2.695 -0.124 -0.402 1.00 0.00 H new ATOM 0 HG21 THR A 24 -5.664 -1.692 -1.357 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.008 -2.494 -2.804 1.00 0.00 H new ATOM 0 HG23 THR A 24 -4.581 -3.095 -1.185 1.00 0.00 H new ATOM 384 N TYR A 25 -2.369 -1.534 -4.718 1.00 0.00 N ATOM 385 CA TYR A 25 -2.612 -1.832 -6.127 1.00 0.00 C ATOM 386 C TYR A 25 -1.706 -2.966 -6.595 1.00 0.00 C ATOM 387 O TYR A 25 -2.170 -3.935 -7.199 1.00 0.00 O ATOM 388 CB TYR A 25 -2.360 -0.586 -6.975 1.00 0.00 C ATOM 389 CG TYR A 25 -2.574 -0.920 -8.431 1.00 0.00 C ATOM 390 CD1 TYR A 25 -3.864 -0.885 -8.976 1.00 0.00 C ATOM 391 CD2 TYR A 25 -1.484 -1.262 -9.241 1.00 0.00 C ATOM 392 CE1 TYR A 25 -4.064 -1.192 -10.326 1.00 0.00 C ATOM 393 CE2 TYR A 25 -1.683 -1.569 -10.591 1.00 0.00 C ATOM 394 CZ TYR A 25 -2.973 -1.535 -11.135 1.00 0.00 C ATOM 395 OH TYR A 25 -3.169 -1.839 -12.466 1.00 0.00 O ATOM 0 H TYR A 25 -1.960 -0.616 -4.542 1.00 0.00 H new ATOM 0 HA TYR A 25 -3.651 -2.142 -6.243 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -3.033 0.216 -6.672 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -1.343 -0.226 -6.819 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -4.706 -0.621 -8.353 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -0.489 -1.289 -8.823 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -5.059 -1.165 -10.744 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -0.841 -1.832 -11.214 1.00 0.00 H new ATOM 0 HH TYR A 25 -2.308 -2.054 -12.883 1.00 0.00 H new ATOM 405 N CYS A 26 -0.414 -2.844 -6.304 1.00 0.00 N ATOM 406 CA CYS A 26 0.545 -3.872 -6.689 1.00 0.00 C ATOM 407 C CYS A 26 0.177 -5.211 -6.058 1.00 0.00 C ATOM 408 O CYS A 26 0.398 -6.269 -6.646 1.00 0.00 O ATOM 409 CB CYS A 26 1.953 -3.468 -6.243 1.00 0.00 C ATOM 410 SG CYS A 26 2.576 -2.158 -7.324 1.00 0.00 S ATOM 0 H CYS A 26 -0.010 -2.050 -5.807 1.00 0.00 H new ATOM 0 HA CYS A 26 0.522 -3.974 -7.774 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.933 -3.123 -5.209 1.00 0.00 H new ATOM 0 HB3 CYS A 26 2.619 -4.330 -6.278 1.00 0.00 H new ATOM 0 HG CYS A 26 3.770 -1.813 -6.944 1.00 0.00 H new ATOM 416 N ILE A 27 -0.385 -5.155 -4.853 1.00 0.00 N ATOM 417 CA ILE A 27 -0.777 -6.373 -4.148 1.00 0.00 C ATOM 418 C ILE A 27 -1.964 -7.037 -4.841 1.00 0.00 C ATOM 419 O ILE A 27 -1.973 -8.249 -5.053 1.00 0.00 O ATOM 420 CB ILE A 27 -1.146 -6.042 -2.702 1.00 0.00 C ATOM 421 CG1 ILE A 27 0.125 -5.721 -1.913 1.00 0.00 C ATOM 422 CG2 ILE A 27 -1.850 -7.243 -2.067 1.00 0.00 C ATOM 423 CD1 ILE A 27 -0.247 -5.008 -0.612 1.00 0.00 C ATOM 0 H ILE A 27 -0.578 -4.290 -4.349 1.00 0.00 H new ATOM 0 HA ILE A 27 0.066 -7.064 -4.159 1.00 0.00 H new ATOM 0 HB ILE A 27 -1.813 -5.180 -2.685 1.00 0.00 H new ATOM 0 HG12 ILE A 27 0.671 -6.639 -1.694 1.00 0.00 H new ATOM 0 HG13 ILE A 27 0.786 -5.092 -2.509 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -2.113 -7.007 -1.036 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -2.755 -7.473 -2.629 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -1.184 -8.106 -2.083 1.00 0.00 H new ATOM 0 HD11 ILE A 27 0.659 -4.780 -0.050 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -0.774 -4.082 -0.842 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -0.891 -5.653 -0.015 1.00 0.00 H new