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 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 73:sc= 0.523 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 CYS SG : rot 75:sc= 0.757 USER MOD ----------------------------------------------------------------- ATOM 93 N LEU A 7 -1.131 23.046 6.501 1.00 0.00 N ATOM 94 CA LEU A 7 -0.967 22.712 5.090 1.00 0.00 C ATOM 95 C LEU A 7 0.031 21.570 4.922 1.00 0.00 C ATOM 96 O LEU A 7 -0.176 20.666 4.113 1.00 0.00 O ATOM 97 CB LEU A 7 -0.477 23.938 4.317 1.00 0.00 C ATOM 98 CG LEU A 7 -1.591 24.440 3.397 1.00 0.00 C ATOM 99 CD1 LEU A 7 -1.207 25.807 2.829 1.00 0.00 C ATOM 100 CD2 LEU A 7 -1.787 23.448 2.248 1.00 0.00 C ATOM 0 HA LEU A 7 -1.933 22.396 4.696 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -0.182 24.725 5.011 1.00 0.00 H new ATOM 0 HB3 LEU A 7 0.406 23.683 3.731 1.00 0.00 H new ATOM 0 HG LEU A 7 -2.518 24.530 3.964 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -2.001 26.165 2.173 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -1.065 26.514 3.646 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -0.281 25.718 2.262 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -2.581 23.804 1.591 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -0.860 23.359 1.682 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -2.060 22.473 2.652 1.00 0.00 H new ATOM 112 N ILE A 8 1.114 21.620 5.691 1.00 0.00 N ATOM 113 CA ILE A 8 2.135 20.580 5.623 1.00 0.00 C ATOM 114 C ILE A 8 1.543 19.221 5.988 1.00 0.00 C ATOM 115 O ILE A 8 1.772 18.228 5.299 1.00 0.00 O ATOM 116 CB ILE A 8 3.282 20.912 6.578 1.00 0.00 C ATOM 117 CG1 ILE A 8 4.095 22.078 6.011 1.00 0.00 C ATOM 118 CG2 ILE A 8 4.188 19.689 6.732 1.00 0.00 C ATOM 119 CD1 ILE A 8 4.964 22.681 7.116 1.00 0.00 C ATOM 0 H ILE A 8 1.307 22.363 6.363 1.00 0.00 H new ATOM 0 HA ILE A 8 2.514 20.535 4.602 1.00 0.00 H new ATOM 0 HB ILE A 8 2.876 21.189 7.551 1.00 0.00 H new ATOM 0 HG12 ILE A 8 4.722 21.732 5.189 1.00 0.00 H new ATOM 0 HG13 ILE A 8 3.427 22.837 5.605 1.00 0.00 H new ATOM 0 HG21 ILE A 8 5.006 19.925 7.413 1.00 0.00 H new ATOM 0 HG22 ILE A 8 3.610 18.857 7.134 1.00 0.00 H new ATOM 0 HG23 ILE A 8 4.594 19.412 5.759 1.00 0.00 H new ATOM 0 HD11 ILE A 8 5.543 23.511 6.711 1.00 0.00 H new ATOM 0 HD12 ILE A 8 4.327 23.042 7.924 1.00 0.00 H new ATOM 0 HD13 ILE A 8 5.642 21.920 7.502 1.00 0.00 H new ATOM 131 N THR A 9 0.780 19.188 7.076 1.00 0.00 N ATOM 132 CA THR A 9 0.157 17.948 7.522 1.00 0.00 C ATOM 133 C THR A 9 -0.794 17.412 6.457 1.00 0.00 C ATOM 134 O THR A 9 -0.849 16.208 6.210 1.00 0.00 O ATOM 135 CB THR A 9 -0.611 18.187 8.823 1.00 0.00 C ATOM 136 OG1 THR A 9 0.267 18.732 9.798 1.00 0.00 O ATOM 137 CG2 THR A 9 -1.183 16.862 9.333 1.00 0.00 C ATOM 0 H THR A 9 0.580 19.999 7.661 1.00 0.00 H new ATOM 0 HA THR A 9 0.942 17.211 7.695 1.00 0.00 H new ATOM 0 HB THR A 9 -1.427 18.885 8.638 1.00 0.00 H new ATOM 0 HG1 THR A 9 -0.225 18.887 10.631 1.00 0.00 H new ATOM 0 HG21 THR A 9 -1.730 17.035 10.260 1.00 0.00 H new ATOM 0 HG22 THR A 9 -1.858 16.445 8.586 1.00 0.00 H new ATOM 0 HG23 THR A 9 -0.369 16.161 9.517 1.00 0.00 H new ATOM 145 N LEU A 10 -1.542 18.314 5.831 1.00 0.00 N ATOM 146 CA LEU A 10 -2.486 17.920 4.792 1.00 0.00 C ATOM 147 C LEU A 10 -1.760 17.243 3.635 1.00 0.00 C ATOM 148 O LEU A 10 -2.211 16.221 3.118 1.00 0.00 O ATOM 149 CB LEU A 10 -3.237 19.150 4.277 1.00 0.00 C ATOM 150 CG LEU A 10 -4.706 18.791 4.044 1.00 0.00 C ATOM 151 CD1 LEU A 10 -5.446 18.771 5.384 1.00 0.00 C ATOM 152 CD2 LEU A 10 -5.346 19.834 3.126 1.00 0.00 C ATOM 0 H LEU A 10 -1.514 19.315 6.023 1.00 0.00 H new ATOM 0 HA LEU A 10 -3.196 17.213 5.222 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.161 19.964 4.998 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.786 19.502 3.349 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.770 17.807 3.579 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -6.492 18.515 5.218 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.991 18.029 6.040 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -5.382 19.755 5.850 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -6.393 19.579 2.960 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -5.282 20.817 3.592 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -4.820 19.850 2.171 1.00 0.00 H new ATOM 164 N THR A 11 -0.633 17.821 3.231 1.00 0.00 N ATOM 165 CA THR A 11 0.147 17.266 2.131 1.00 0.00 C ATOM 166 C THR A 11 0.719 15.904 2.514 1.00 0.00 C ATOM 167 O THR A 11 0.759 14.985 1.696 1.00 0.00 O ATOM 168 CB THR A 11 1.289 18.218 1.768 1.00 0.00 C ATOM 169 OG1 THR A 11 0.758 19.369 1.126 1.00 0.00 O ATOM 170 CG2 THR A 11 2.266 17.511 0.827 1.00 0.00 C ATOM 0 H THR A 11 -0.242 18.667 3.645 1.00 0.00 H new ATOM 0 HA THR A 11 -0.510 17.143 1.270 1.00 0.00 H new ATOM 0 HB THR A 11 1.815 18.518 2.675 1.00 0.00 H new ATOM 0 HG1 THR A 11 1.488 19.980 0.894 1.00 0.00 H new ATOM 0 HG21 THR A 11 3.079 18.190 0.569 1.00 0.00 H new ATOM 0 HG22 THR A 11 2.673 16.629 1.321 1.00 0.00 H new ATOM 0 HG23 THR A 11 1.743 17.210 -0.081 1.00 0.00 H new ATOM 178 N VAL A 12 1.161 15.783 3.761 1.00 0.00 N ATOM 179 CA VAL A 12 1.716 14.525 4.246 1.00 0.00 C ATOM 180 C VAL A 12 0.650 13.433 4.244 1.00 0.00 C ATOM 181 O VAL A 12 0.948 12.261 4.025 1.00 0.00 O ATOM 182 CB VAL A 12 2.262 14.705 5.662 1.00 0.00 C ATOM 183 CG1 VAL A 12 2.677 13.346 6.227 1.00 0.00 C ATOM 184 CG2 VAL A 12 3.477 15.634 5.625 1.00 0.00 C ATOM 0 H VAL A 12 1.146 16.535 4.450 1.00 0.00 H new ATOM 0 HA VAL A 12 2.527 14.227 3.581 1.00 0.00 H new ATOM 0 HB VAL A 12 1.490 15.140 6.296 1.00 0.00 H new ATOM 0 HG11 VAL A 12 3.066 13.475 7.237 1.00 0.00 H new ATOM 0 HG12 VAL A 12 1.812 12.683 6.254 1.00 0.00 H new ATOM 0 HG13 VAL A 12 3.449 12.909 5.594 1.00 0.00 H new ATOM 0 HG21 VAL A 12 3.867 15.763 6.635 1.00 0.00 H new ATOM 0 HG22 VAL A 12 4.249 15.198 4.991 1.00 0.00 H new ATOM 0 HG23 VAL A 12 3.182 16.603 5.223 1.00 0.00 H new ATOM 194 N GLY A 13 -0.595 13.829 4.489 1.00 0.00 N ATOM 195 CA GLY A 13 -1.699 12.875 4.515 1.00 0.00 C ATOM 196 C GLY A 13 -2.016 12.371 3.113 1.00 0.00 C ATOM 197 O GLY A 13 -2.216 11.175 2.902 1.00 0.00 O ATOM 0 H GLY A 13 -0.864 14.796 4.671 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -1.443 12.034 5.159 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -2.583 13.347 4.944 1.00 0.00 H new ATOM 201 N PHE A 14 -2.059 13.291 2.153 1.00 0.00 N ATOM 202 CA PHE A 14 -2.349 12.928 0.772 1.00 0.00 C ATOM 203 C PHE A 14 -1.184 12.147 0.168 1.00 0.00 C ATOM 204 O PHE A 14 -1.383 11.266 -0.666 1.00 0.00 O ATOM 205 CB PHE A 14 -2.606 14.187 -0.057 1.00 0.00 C ATOM 206 CG PHE A 14 -2.955 13.796 -1.473 1.00 0.00 C ATOM 207 CD1 PHE A 14 -4.128 13.078 -1.732 1.00 0.00 C ATOM 208 CD2 PHE A 14 -2.104 14.151 -2.527 1.00 0.00 C ATOM 209 CE1 PHE A 14 -4.452 12.715 -3.045 1.00 0.00 C ATOM 210 CE2 PHE A 14 -2.427 13.787 -3.841 1.00 0.00 C ATOM 211 CZ PHE A 14 -3.601 13.070 -4.099 1.00 0.00 C ATOM 0 H PHE A 14 -1.898 14.287 2.306 1.00 0.00 H new ATOM 0 HA PHE A 14 -3.239 12.299 0.761 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -3.419 14.765 0.383 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -1.722 14.825 -0.052 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -4.784 12.804 -0.919 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -1.199 14.705 -2.327 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -5.358 12.162 -3.245 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -1.771 14.060 -4.654 1.00 0.00 H new ATOM 0 HZ PHE A 14 -3.851 12.790 -5.112 1.00 0.00 H new ATOM 221 N GLY A 15 0.028 12.479 0.598 1.00 0.00 N ATOM 222 CA GLY A 15 1.218 11.805 0.092 1.00 0.00 C ATOM 223 C GLY A 15 1.301 10.377 0.620 1.00 0.00 C ATOM 224 O GLY A 15 1.709 9.461 -0.096 1.00 0.00 O ATOM 0 H GLY A 15 0.212 13.205 1.290 1.00 0.00 H new ATOM 0 HA2 GLY A 15 1.198 11.793 -0.998 1.00 0.00 H new ATOM 0 HA3 GLY A 15 2.108 12.359 0.389 1.00 0.00 H new ATOM 228 N ILE A 16 0.911 10.193 1.876 1.00 0.00 N ATOM 229 CA ILE A 16 0.931 8.868 2.487 1.00 0.00 C ATOM 230 C ILE A 16 -0.137 7.976 1.863 1.00 0.00 C ATOM 231 O ILE A 16 0.068 6.774 1.689 1.00 0.00 O ATOM 232 CB ILE A 16 0.686 8.983 3.992 1.00 0.00 C ATOM 233 CG1 ILE A 16 1.933 9.559 4.668 1.00 0.00 C ATOM 234 CG2 ILE A 16 0.389 7.598 4.568 1.00 0.00 C ATOM 235 CD1 ILE A 16 1.569 10.067 6.063 1.00 0.00 C ATOM 0 H ILE A 16 0.579 10.938 2.488 1.00 0.00 H new ATOM 0 HA ILE A 16 1.910 8.422 2.312 1.00 0.00 H new ATOM 0 HB ILE A 16 -0.164 9.641 4.173 1.00 0.00 H new ATOM 0 HG12 ILE A 16 2.707 8.795 4.738 1.00 0.00 H new ATOM 0 HG13 ILE A 16 2.342 10.372 4.068 1.00 0.00 H new ATOM 0 HG21 ILE A 16 0.214 7.680 5.641 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -0.498 7.186 4.086 1.00 0.00 H new ATOM 0 HG23 ILE A 16 1.239 6.939 4.388 1.00 0.00 H new ATOM 0 HD11 ILE A 16 2.457 10.477 6.544 1.00 0.00 H new ATOM 0 HD12 ILE A 16 0.809 10.844 5.980 1.00 0.00 H new ATOM 0 HD13 ILE A 16 1.181 9.242 6.661 1.00 0.00 H new ATOM 247 N LEU A 17 -1.277 8.571 1.527 1.00 0.00 N ATOM 248 CA LEU A 17 -2.366 7.822 0.911 1.00 0.00 C ATOM 249 C LEU A 17 -1.959 7.330 -0.475 1.00 0.00 C ATOM 250 O LEU A 17 -2.283 6.209 -0.866 1.00 0.00 O ATOM 251 CB LEU A 17 -3.609 8.707 0.794 1.00 0.00 C ATOM 252 CG LEU A 17 -4.804 7.855 0.366 1.00 0.00 C ATOM 253 CD1 LEU A 17 -5.818 7.786 1.508 1.00 0.00 C ATOM 254 CD2 LEU A 17 -5.463 8.484 -0.863 1.00 0.00 C ATOM 0 H LEU A 17 -1.470 9.562 1.670 1.00 0.00 H new ATOM 0 HA LEU A 17 -2.591 6.961 1.540 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -3.816 9.189 1.749 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -3.436 9.501 0.067 1.00 0.00 H new ATOM 0 HG LEU A 17 -4.464 6.849 0.122 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -6.670 7.178 1.202 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -5.349 7.339 2.384 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -6.159 8.792 1.753 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -6.315 7.877 -1.169 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -5.803 9.490 -0.619 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -4.741 8.533 -1.678 1.00 0.00 H new ATOM 266 N ILE A 18 -1.247 8.176 -1.213 1.00 0.00 N ATOM 267 CA ILE A 18 -0.791 7.811 -2.549 1.00 0.00 C ATOM 268 C ILE A 18 0.187 6.643 -2.481 1.00 0.00 C ATOM 269 O ILE A 18 0.123 5.719 -3.292 1.00 0.00 O ATOM 270 CB ILE A 18 -0.112 9.009 -3.215 1.00 0.00 C ATOM 271 CG1 ILE A 18 -1.161 10.080 -3.525 1.00 0.00 C ATOM 272 CG2 ILE A 18 0.557 8.561 -4.515 1.00 0.00 C ATOM 273 CD1 ILE A 18 -0.462 11.408 -3.818 1.00 0.00 C ATOM 0 H ILE A 18 -0.975 9.112 -0.911 1.00 0.00 H new ATOM 0 HA ILE A 18 -1.657 7.511 -3.138 1.00 0.00 H new ATOM 0 HB ILE A 18 0.641 9.419 -2.543 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -1.763 9.777 -4.381 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -1.841 10.193 -2.681 1.00 0.00 H new ATOM 0 HG21 ILE A 18 1.040 9.415 -4.989 1.00 0.00 H new ATOM 0 HG22 ILE A 18 1.303 7.797 -4.296 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -0.195 8.150 -5.189 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -1.208 12.171 -4.039 1.00 0.00 H new ATOM 0 HD12 ILE A 18 0.121 11.712 -2.949 1.00 0.00 H new ATOM 0 HD13 ILE A 18 0.200 11.289 -4.676 1.00 0.00 H new ATOM 285 N PHE A 19 1.092 6.691 -1.509 1.00 0.00 N ATOM 286 CA PHE A 19 2.082 5.632 -1.346 1.00 0.00 C ATOM 287 C PHE A 19 1.400 4.304 -1.036 1.00 0.00 C ATOM 288 O PHE A 19 1.745 3.270 -1.609 1.00 0.00 O ATOM 289 CB PHE A 19 3.048 5.990 -0.215 1.00 0.00 C ATOM 290 CG PHE A 19 4.412 6.279 -0.790 1.00 0.00 C ATOM 291 CD1 PHE A 19 5.266 5.224 -1.133 1.00 0.00 C ATOM 292 CD2 PHE A 19 4.826 7.604 -0.979 1.00 0.00 C ATOM 293 CE1 PHE A 19 6.532 5.493 -1.666 1.00 0.00 C ATOM 294 CE2 PHE A 19 6.092 7.872 -1.511 1.00 0.00 C ATOM 295 CZ PHE A 19 6.945 6.816 -1.856 1.00 0.00 C ATOM 0 H PHE A 19 1.161 7.446 -0.827 1.00 0.00 H new ATOM 0 HA PHE A 19 2.637 5.532 -2.279 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.680 6.859 0.330 1.00 0.00 H new ATOM 0 HB3 PHE A 19 3.109 5.168 0.499 1.00 0.00 H new ATOM 0 HD1 PHE A 19 4.948 4.202 -0.986 1.00 0.00 H new ATOM 0 HD2 PHE A 19 4.168 8.418 -0.714 1.00 0.00 H new ATOM 0 HE1 PHE A 19 7.190 4.679 -1.931 1.00 0.00 H new ATOM 0 HE2 PHE A 19 6.412 8.893 -1.656 1.00 0.00 H new ATOM 0 HZ PHE A 19 7.921 7.023 -2.269 1.00 0.00 H new ATOM 305 N SER A 20 0.430 4.341 -0.129 1.00 0.00 N ATOM 306 CA SER A 20 -0.300 3.134 0.243 1.00 0.00 C ATOM 307 C SER A 20 -1.096 2.603 -0.944 1.00 0.00 C ATOM 308 O SER A 20 -1.111 1.399 -1.204 1.00 0.00 O ATOM 309 CB SER A 20 -1.250 3.436 1.403 1.00 0.00 C ATOM 310 OG SER A 20 -2.345 2.530 1.359 1.00 0.00 O ATOM 0 H SER A 20 0.132 5.186 0.359 1.00 0.00 H new ATOM 0 HA SER A 20 0.420 2.376 0.551 1.00 0.00 H new ATOM 0 HB2 SER A 20 -0.724 3.343 2.353 1.00 0.00 H new ATOM 0 HB3 SER A 20 -1.609 4.463 1.336 1.00 0.00 H new ATOM 0 HG SER A 20 -2.956 2.719 2.102 1.00 0.00 H new ATOM 316 N LEU A 21 -1.756 3.506 -1.660 1.00 0.00 N ATOM 317 CA LEU A 21 -2.552 3.115 -2.818 1.00 0.00 C ATOM 318 C LEU A 21 -1.700 2.343 -3.820 1.00 0.00 C ATOM 319 O LEU A 21 -2.157 1.370 -4.419 1.00 0.00 O ATOM 320 CB LEU A 21 -3.137 4.357 -3.493 1.00 0.00 C ATOM 321 CG LEU A 21 -3.931 3.939 -4.732 1.00 0.00 C ATOM 322 CD1 LEU A 21 -5.277 4.667 -4.744 1.00 0.00 C ATOM 323 CD2 LEU A 21 -3.143 4.307 -5.991 1.00 0.00 C ATOM 0 H LEU A 21 -1.756 4.507 -1.462 1.00 0.00 H new ATOM 0 HA LEU A 21 -3.362 2.471 -2.476 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -3.784 4.891 -2.797 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.337 5.042 -3.775 1.00 0.00 H new ATOM 0 HG LEU A 21 -4.099 2.862 -4.709 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -5.844 4.370 -5.627 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -5.839 4.407 -3.847 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -5.108 5.744 -4.767 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -3.708 4.009 -6.874 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -2.975 5.384 -6.013 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -2.183 3.790 -5.984 1.00 0.00 H new ATOM 335 N ILE A 22 -0.457 2.784 -3.996 1.00 0.00 N ATOM 336 CA ILE A 22 0.452 2.122 -4.924 1.00 0.00 C ATOM 337 C ILE A 22 0.798 0.722 -4.428 1.00 0.00 C ATOM 338 O ILE A 22 0.886 -0.222 -5.214 1.00 0.00 O ATOM 339 CB ILE A 22 1.733 2.944 -5.072 1.00 0.00 C ATOM 340 CG1 ILE A 22 1.434 4.211 -5.878 1.00 0.00 C ATOM 341 CG2 ILE A 22 2.790 2.114 -5.805 1.00 0.00 C ATOM 342 CD1 ILE A 22 2.579 5.211 -5.702 1.00 0.00 C ATOM 0 H ILE A 22 -0.060 3.590 -3.513 1.00 0.00 H new ATOM 0 HA ILE A 22 -0.042 2.040 -5.892 1.00 0.00 H new ATOM 0 HB ILE A 22 2.105 3.218 -4.085 1.00 0.00 H new ATOM 0 HG12 ILE A 22 1.312 3.964 -6.933 1.00 0.00 H new ATOM 0 HG13 ILE A 22 0.496 4.654 -5.544 1.00 0.00 H new ATOM 0 HG21 ILE A 22 3.703 2.699 -5.911 1.00 0.00 H new ATOM 0 HG22 ILE A 22 3.003 1.210 -5.235 1.00 0.00 H new ATOM 0 HG23 ILE A 22 2.418 1.841 -6.792 1.00 0.00 H new ATOM 0 HD11 ILE A 22 2.366 6.113 -6.276 1.00 0.00 H new ATOM 0 HD12 ILE A 22 2.679 5.467 -4.647 1.00 0.00 H new ATOM 0 HD13 ILE A 22 3.508 4.766 -6.057 1.00 0.00 H new ATOM 354 N VAL A 23 0.996 0.594 -3.120 1.00 0.00 N ATOM 355 CA VAL A 23 1.328 -0.697 -2.530 1.00 0.00 C ATOM 356 C VAL A 23 0.139 -1.649 -2.620 1.00 0.00 C ATOM 357 O VAL A 23 0.303 -2.837 -2.899 1.00 0.00 O ATOM 358 CB VAL A 23 1.725 -0.514 -1.064 1.00 0.00 C ATOM 359 CG1 VAL A 23 1.977 -1.883 -0.428 1.00 0.00 C ATOM 360 CG2 VAL A 23 3.003 0.325 -0.985 1.00 0.00 C ATOM 0 H VAL A 23 0.933 1.363 -2.453 1.00 0.00 H new ATOM 0 HA VAL A 23 2.164 -1.124 -3.083 1.00 0.00 H new ATOM 0 HB VAL A 23 0.921 -0.007 -0.530 1.00 0.00 H new ATOM 0 HG11 VAL A 23 2.260 -1.752 0.617 1.00 0.00 H new ATOM 0 HG12 VAL A 23 1.069 -2.484 -0.486 1.00 0.00 H new ATOM 0 HG13 VAL A 23 2.782 -2.389 -0.961 1.00 0.00 H new ATOM 0 HG21 VAL A 23 3.288 0.457 0.059 1.00 0.00 H new ATOM 0 HG22 VAL A 23 3.806 -0.184 -1.519 1.00 0.00 H new ATOM 0 HG23 VAL A 23 2.827 1.300 -1.439 1.00 0.00 H new ATOM 370 N THR A 24 -1.056 -1.120 -2.386 1.00 0.00 N ATOM 371 CA THR A 24 -2.267 -1.930 -2.458 1.00 0.00 C ATOM 372 C THR A 24 -2.544 -2.352 -3.897 1.00 0.00 C ATOM 373 O THR A 24 -3.108 -3.419 -4.143 1.00 0.00 O ATOM 374 CB THR A 24 -3.459 -1.135 -1.918 1.00 0.00 C ATOM 375 OG1 THR A 24 -3.159 -0.665 -0.613 1.00 0.00 O ATOM 376 CG2 THR A 24 -4.694 -2.036 -1.868 1.00 0.00 C ATOM 0 H THR A 24 -1.213 -0.141 -2.146 1.00 0.00 H new ATOM 0 HA THR A 24 -2.121 -2.824 -1.851 1.00 0.00 H new ATOM 0 HB THR A 24 -3.658 -0.287 -2.573 1.00 0.00 H new ATOM 0 HG1 THR A 24 -2.513 0.069 -0.670 1.00 0.00 H new ATOM 0 HG21 THR A 24 -5.542 -1.470 -1.484 1.00 0.00 H new ATOM 0 HG22 THR A 24 -4.923 -2.396 -2.871 1.00 0.00 H new ATOM 0 HG23 THR A 24 -4.498 -2.885 -1.214 1.00 0.00 H new ATOM 384 N TYR A 25 -2.145 -1.508 -4.844 1.00 0.00 N ATOM 385 CA TYR A 25 -2.361 -1.803 -6.256 1.00 0.00 C ATOM 386 C TYR A 25 -1.511 -2.992 -6.691 1.00 0.00 C ATOM 387 O TYR A 25 -2.004 -3.913 -7.343 1.00 0.00 O ATOM 388 CB TYR A 25 -2.004 -0.580 -7.104 1.00 0.00 C ATOM 389 CG TYR A 25 -2.100 -0.937 -8.568 1.00 0.00 C ATOM 390 CD1 TYR A 25 -3.354 -1.122 -9.162 1.00 0.00 C ATOM 391 CD2 TYR A 25 -0.934 -1.084 -9.330 1.00 0.00 C ATOM 392 CE1 TYR A 25 -3.443 -1.453 -10.519 1.00 0.00 C ATOM 393 CE2 TYR A 25 -1.024 -1.415 -10.687 1.00 0.00 C ATOM 394 CZ TYR A 25 -2.278 -1.600 -11.282 1.00 0.00 C ATOM 395 OH TYR A 25 -2.366 -1.926 -12.620 1.00 0.00 O ATOM 0 H TYR A 25 -1.674 -0.622 -4.661 1.00 0.00 H new ATOM 0 HA TYR A 25 -3.413 -2.051 -6.400 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -2.679 0.244 -6.875 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -0.995 -0.241 -6.867 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -4.252 -1.009 -8.573 1.00 0.00 H new ATOM 0 HD2 TYR A 25 0.033 -0.942 -8.871 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -4.410 -1.595 -10.978 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -0.126 -1.528 -11.276 1.00 0.00 H new ATOM 0 HH TYR A 25 -1.465 -1.988 -13.001 1.00 0.00 H new ATOM 405 N CYS A 26 -0.234 -2.965 -6.327 1.00 0.00 N ATOM 406 CA CYS A 26 0.674 -4.052 -6.682 1.00 0.00 C ATOM 407 C CYS A 26 0.215 -5.361 -6.049 1.00 0.00 C ATOM 408 O CYS A 26 0.334 -6.428 -6.652 1.00 0.00 O ATOM 409 CB CYS A 26 2.092 -3.722 -6.210 1.00 0.00 C ATOM 410 SG CYS A 26 2.641 -2.181 -6.984 1.00 0.00 S ATOM 0 H CYS A 26 0.194 -2.210 -5.791 1.00 0.00 H new ATOM 0 HA CYS A 26 0.670 -4.166 -7.766 1.00 0.00 H new ATOM 0 HB2 CYS A 26 2.112 -3.624 -5.125 1.00 0.00 H new ATOM 0 HB3 CYS A 26 2.771 -4.534 -6.469 1.00 0.00 H new ATOM 0 HG CYS A 26 2.043 -1.175 -6.419 1.00 0.00 H new ATOM 416 N ILE A 27 -0.308 -5.271 -4.830 1.00 0.00 N ATOM 417 CA ILE A 27 -0.785 -6.457 -4.127 1.00 0.00 C ATOM 418 C ILE A 27 -2.036 -7.012 -4.802 1.00 0.00 C ATOM 419 O ILE A 27 -2.144 -8.217 -5.035 1.00 0.00 O ATOM 420 CB ILE A 27 -1.100 -6.109 -2.672 1.00 0.00 C ATOM 421 CG1 ILE A 27 0.205 -5.841 -1.919 1.00 0.00 C ATOM 422 CG2 ILE A 27 -1.835 -7.278 -2.014 1.00 0.00 C ATOM 423 CD1 ILE A 27 -0.099 -5.091 -0.621 1.00 0.00 C ATOM 0 H ILE A 27 -0.412 -4.398 -4.313 1.00 0.00 H new ATOM 0 HA ILE A 27 -0.002 -7.215 -4.158 1.00 0.00 H new ATOM 0 HB ILE A 27 -1.730 -5.220 -2.640 1.00 0.00 H new ATOM 0 HG12 ILE A 27 0.709 -6.782 -1.698 1.00 0.00 H new ATOM 0 HG13 ILE A 27 0.882 -5.254 -2.540 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -2.059 -7.029 -0.977 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -2.764 -7.471 -2.550 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -1.206 -8.168 -2.046 1.00 0.00 H new ATOM 0 HD11 ILE A 27 0.831 -4.900 -0.085 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -0.585 -4.143 -0.854 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -0.760 -5.694 0.002 1.00 0.00 H new