USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 205 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 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 54 N LEU A 4 -13.266 15.482 -4.080 1.00 0.00 N ATOM 55 CA LEU A 4 -12.045 14.839 -4.543 1.00 0.00 C ATOM 56 C LEU A 4 -11.410 13.990 -3.443 1.00 0.00 C ATOM 57 O LEU A 4 -10.657 13.058 -3.726 1.00 0.00 O ATOM 58 CB LEU A 4 -11.043 15.879 -5.054 1.00 0.00 C ATOM 59 CG LEU A 4 -11.663 17.147 -5.647 1.00 0.00 C ATOM 60 CD1 LEU A 4 -10.578 18.077 -6.167 1.00 0.00 C ATOM 61 CD2 LEU A 4 -12.643 16.795 -6.756 1.00 0.00 C ATOM 0 HA LEU A 4 -12.315 14.178 -5.367 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -10.389 16.165 -4.230 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -10.415 15.412 -5.813 1.00 0.00 H new ATOM 0 HG LEU A 4 -12.210 17.664 -4.858 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -11.037 18.973 -6.585 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -9.915 18.357 -5.348 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -10.003 17.569 -6.941 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -13.073 17.709 -7.165 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -12.120 16.255 -7.546 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -13.439 16.168 -6.353 1.00 0.00 H new ATOM 73 N MET A 5 -11.712 14.316 -2.188 1.00 0.00 N ATOM 74 CA MET A 5 -11.164 13.582 -1.050 1.00 0.00 C ATOM 75 C MET A 5 -11.319 12.074 -1.231 1.00 0.00 C ATOM 76 O MET A 5 -10.384 11.311 -0.990 1.00 0.00 O ATOM 77 CB MET A 5 -11.851 14.023 0.243 1.00 0.00 C ATOM 78 CG MET A 5 -10.942 13.977 1.461 1.00 0.00 C ATOM 79 SD MET A 5 -10.893 12.348 2.230 1.00 0.00 S ATOM 80 CE MET A 5 -9.983 12.708 3.730 1.00 0.00 C ATOM 0 H MET A 5 -12.333 15.084 -1.934 1.00 0.00 H new ATOM 0 HA MET A 5 -10.099 13.808 -0.990 1.00 0.00 H new ATOM 0 HB2 MET A 5 -12.225 15.039 0.118 1.00 0.00 H new ATOM 0 HB3 MET A 5 -12.716 13.384 0.421 1.00 0.00 H new ATOM 0 HG2 MET A 5 -9.933 14.266 1.167 1.00 0.00 H new ATOM 0 HG3 MET A 5 -11.284 14.710 2.192 1.00 0.00 H new ATOM 0 HE1 MET A 5 -9.870 11.795 4.315 1.00 0.00 H new ATOM 0 HE2 MET A 5 -8.998 13.098 3.473 1.00 0.00 H new ATOM 0 HE3 MET A 5 -10.526 13.450 4.316 1.00 0.00 H new ATOM 90 N SER A 6 -12.504 11.651 -1.656 1.00 0.00 N ATOM 91 CA SER A 6 -12.779 10.234 -1.868 1.00 0.00 C ATOM 92 C SER A 6 -12.000 9.693 -3.065 1.00 0.00 C ATOM 93 O SER A 6 -11.826 8.483 -3.207 1.00 0.00 O ATOM 94 CB SER A 6 -14.277 10.010 -2.078 1.00 0.00 C ATOM 95 OG SER A 6 -14.598 8.630 -2.030 1.00 0.00 O ATOM 0 H SER A 6 -13.290 12.268 -1.861 1.00 0.00 H new ATOM 0 HA SER A 6 -12.456 9.694 -0.978 1.00 0.00 H new ATOM 0 HB2 SER A 6 -14.839 10.544 -1.312 1.00 0.00 H new ATOM 0 HB3 SER A 6 -14.578 10.423 -3.040 1.00 0.00 H new ATOM 0 HG SER A 6 -15.562 8.513 -2.165 1.00 0.00 H new ATOM 101 N LEU A 7 -11.532 10.595 -3.925 1.00 0.00 N ATOM 102 CA LEU A 7 -10.774 10.201 -5.107 1.00 0.00 C ATOM 103 C LEU A 7 -9.271 10.335 -4.871 1.00 0.00 C ATOM 104 O LEU A 7 -8.467 9.803 -5.635 1.00 0.00 O ATOM 105 CB LEU A 7 -11.190 11.048 -6.311 1.00 0.00 C ATOM 106 CG LEU A 7 -10.637 10.576 -7.656 1.00 0.00 C ATOM 107 CD1 LEU A 7 -11.543 9.516 -8.263 1.00 0.00 C ATOM 108 CD2 LEU A 7 -10.478 11.753 -8.608 1.00 0.00 C ATOM 0 H LEU A 7 -11.665 11.601 -3.825 1.00 0.00 H new ATOM 0 HA LEU A 7 -10.995 9.153 -5.311 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -12.278 11.062 -6.368 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -10.866 12.075 -6.143 1.00 0.00 H new ATOM 0 HG LEU A 7 -9.655 10.133 -7.489 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -11.134 9.192 -9.220 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -11.607 8.662 -7.588 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -12.538 9.933 -8.417 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -10.083 11.400 -9.561 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -11.448 12.224 -8.769 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -9.789 12.479 -8.177 1.00 0.00 H new ATOM 120 N VAL A 8 -8.895 11.046 -3.812 1.00 0.00 N ATOM 121 CA VAL A 8 -7.486 11.241 -3.484 1.00 0.00 C ATOM 122 C VAL A 8 -7.044 10.291 -2.369 1.00 0.00 C ATOM 123 O VAL A 8 -5.949 10.427 -1.824 1.00 0.00 O ATOM 124 CB VAL A 8 -7.204 12.696 -3.048 1.00 0.00 C ATOM 125 CG1 VAL A 8 -5.713 13.004 -3.110 1.00 0.00 C ATOM 126 CG2 VAL A 8 -7.993 13.682 -3.901 1.00 0.00 C ATOM 0 H VAL A 8 -9.545 11.496 -3.167 1.00 0.00 H new ATOM 0 HA VAL A 8 -6.918 11.025 -4.389 1.00 0.00 H new ATOM 0 HB VAL A 8 -7.530 12.805 -2.014 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -5.541 14.034 -2.798 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -5.174 12.329 -2.445 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -5.356 12.869 -4.131 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -7.777 14.699 -3.574 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -7.707 13.568 -4.947 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -9.059 13.485 -3.793 1.00 0.00 H new ATOM 136 N ILE A 9 -7.903 9.330 -2.035 1.00 0.00 N ATOM 137 CA ILE A 9 -7.602 8.362 -0.990 1.00 0.00 C ATOM 138 C ILE A 9 -7.753 6.935 -1.508 1.00 0.00 C ATOM 139 O ILE A 9 -6.832 6.129 -1.402 1.00 0.00 O ATOM 140 CB ILE A 9 -8.522 8.560 0.236 1.00 0.00 C ATOM 141 CG1 ILE A 9 -8.276 9.931 0.867 1.00 0.00 C ATOM 142 CG2 ILE A 9 -8.302 7.455 1.262 1.00 0.00 C ATOM 143 CD1 ILE A 9 -6.828 10.171 1.239 1.00 0.00 C ATOM 0 H ILE A 9 -8.814 9.203 -2.476 1.00 0.00 H new ATOM 0 HA ILE A 9 -6.568 8.525 -0.687 1.00 0.00 H new ATOM 0 HB ILE A 9 -9.558 8.510 -0.101 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -8.598 10.706 0.171 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -8.894 10.028 1.760 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -8.960 7.615 2.116 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -8.524 6.489 0.809 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -7.264 7.470 1.596 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -6.725 11.162 1.681 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -6.508 9.418 1.959 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -6.207 10.106 0.345 1.00 0.00 H new ATOM 155 N ALA A 10 -8.922 6.630 -2.063 1.00 0.00 N ATOM 156 CA ALA A 10 -9.201 5.297 -2.592 1.00 0.00 C ATOM 157 C ALA A 10 -8.035 4.758 -3.424 1.00 0.00 C ATOM 158 O ALA A 10 -7.550 3.653 -3.179 1.00 0.00 O ATOM 159 CB ALA A 10 -10.480 5.317 -3.417 1.00 0.00 C ATOM 0 H ALA A 10 -9.694 7.289 -2.159 1.00 0.00 H new ATOM 0 HA ALA A 10 -9.333 4.625 -1.744 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -10.678 4.318 -3.806 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -11.313 5.633 -2.789 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -10.366 6.014 -4.247 1.00 0.00 H new ATOM 165 N PRO A 11 -7.574 5.526 -4.426 1.00 0.00 N ATOM 166 CA PRO A 11 -6.469 5.110 -5.296 1.00 0.00 C ATOM 167 C PRO A 11 -5.165 4.888 -4.534 1.00 0.00 C ATOM 168 O PRO A 11 -4.451 3.915 -4.779 1.00 0.00 O ATOM 169 CB PRO A 11 -6.311 6.277 -6.278 1.00 0.00 C ATOM 170 CG PRO A 11 -7.596 7.026 -6.204 1.00 0.00 C ATOM 171 CD PRO A 11 -8.095 6.849 -4.800 1.00 0.00 C ATOM 0 HA PRO A 11 -6.685 4.155 -5.776 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -5.469 6.912 -6.003 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -6.122 5.918 -7.290 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -7.447 8.081 -6.436 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -8.315 6.640 -6.926 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -7.723 7.631 -4.138 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -9.183 6.882 -4.752 1.00 0.00 H new ATOM 179 N ILE A 12 -4.852 5.801 -3.620 1.00 0.00 N ATOM 180 CA ILE A 12 -3.625 5.711 -2.837 1.00 0.00 C ATOM 181 C ILE A 12 -3.730 4.660 -1.740 1.00 0.00 C ATOM 182 O ILE A 12 -2.728 4.074 -1.332 1.00 0.00 O ATOM 183 CB ILE A 12 -3.260 7.077 -2.217 1.00 0.00 C ATOM 184 CG1 ILE A 12 -1.921 6.998 -1.467 1.00 0.00 C ATOM 185 CG2 ILE A 12 -4.379 7.567 -1.307 1.00 0.00 C ATOM 186 CD1 ILE A 12 -2.013 6.402 -0.071 1.00 0.00 C ATOM 0 H ILE A 12 -5.432 6.612 -3.403 1.00 0.00 H new ATOM 0 HA ILE A 12 -2.834 5.410 -3.524 1.00 0.00 H new ATOM 0 HB ILE A 12 -3.142 7.801 -3.023 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -1.224 6.403 -2.057 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -1.501 8.001 -1.393 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -4.104 8.531 -0.879 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -5.297 7.675 -1.885 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -4.538 6.846 -0.505 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -1.022 6.385 0.383 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -2.682 7.008 0.540 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -2.400 5.385 -0.134 1.00 0.00 H new ATOM 198 N PHE A 13 -4.943 4.422 -1.271 1.00 0.00 N ATOM 199 CA PHE A 13 -5.171 3.434 -0.224 1.00 0.00 C ATOM 200 C PHE A 13 -4.931 2.028 -0.760 1.00 0.00 C ATOM 201 O PHE A 13 -3.990 1.350 -0.351 1.00 0.00 O ATOM 202 CB PHE A 13 -6.594 3.552 0.327 1.00 0.00 C ATOM 203 CG PHE A 13 -6.652 3.604 1.827 1.00 0.00 C ATOM 204 CD1 PHE A 13 -6.397 4.787 2.504 1.00 0.00 C ATOM 205 CD2 PHE A 13 -6.962 2.470 2.560 1.00 0.00 C ATOM 206 CE1 PHE A 13 -6.450 4.836 3.884 1.00 0.00 C ATOM 207 CE2 PHE A 13 -7.016 2.513 3.940 1.00 0.00 C ATOM 208 CZ PHE A 13 -6.760 3.698 4.603 1.00 0.00 C ATOM 0 H PHE A 13 -5.785 4.897 -1.596 1.00 0.00 H new ATOM 0 HA PHE A 13 -4.468 3.626 0.587 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -7.059 4.451 -0.078 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -7.182 2.704 -0.022 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.154 5.680 1.947 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -7.164 1.541 2.047 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -6.249 5.763 4.400 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -7.258 1.622 4.500 1.00 0.00 H new ATOM 0 HZ PHE A 13 -6.802 3.734 5.682 1.00 0.00 H new ATOM 218 N VAL A 14 -5.785 1.601 -1.684 1.00 0.00 N ATOM 219 CA VAL A 14 -5.666 0.278 -2.282 1.00 0.00 C ATOM 220 C VAL A 14 -4.274 0.057 -2.873 1.00 0.00 C ATOM 221 O VAL A 14 -3.837 -1.081 -3.037 1.00 0.00 O ATOM 222 CB VAL A 14 -6.723 0.065 -3.384 1.00 0.00 C ATOM 223 CG1 VAL A 14 -6.534 1.067 -4.513 1.00 0.00 C ATOM 224 CG2 VAL A 14 -6.668 -1.361 -3.912 1.00 0.00 C ATOM 0 H VAL A 14 -6.568 2.153 -2.035 1.00 0.00 H new ATOM 0 HA VAL A 14 -5.832 -0.445 -1.483 1.00 0.00 H new ATOM 0 HB VAL A 14 -7.708 0.229 -2.948 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -7.290 0.898 -5.279 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -6.633 2.079 -4.121 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -5.542 0.942 -4.948 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -7.422 -1.491 -4.689 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -5.680 -1.557 -4.329 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -6.863 -2.058 -3.097 1.00 0.00 H new ATOM 234 N GLY A 15 -3.583 1.148 -3.193 1.00 0.00 N ATOM 235 CA GLY A 15 -2.253 1.042 -3.761 1.00 0.00 C ATOM 236 C GLY A 15 -1.175 0.896 -2.704 1.00 0.00 C ATOM 237 O GLY A 15 -0.169 0.223 -2.924 1.00 0.00 O ATOM 0 H GLY A 15 -3.921 2.102 -3.069 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -2.216 0.184 -4.432 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -2.048 1.927 -4.363 1.00 0.00 H new ATOM 241 N LEU A 16 -1.384 1.530 -1.554 1.00 0.00 N ATOM 242 CA LEU A 16 -0.418 1.467 -0.462 1.00 0.00 C ATOM 243 C LEU A 16 -0.538 0.151 0.299 1.00 0.00 C ATOM 244 O LEU A 16 0.454 -0.378 0.801 1.00 0.00 O ATOM 245 CB LEU A 16 -0.614 2.646 0.493 1.00 0.00 C ATOM 246 CG LEU A 16 0.411 3.772 0.349 1.00 0.00 C ATOM 247 CD1 LEU A 16 1.782 3.309 0.816 1.00 0.00 C ATOM 248 CD2 LEU A 16 0.473 4.255 -1.093 1.00 0.00 C ATOM 0 H LEU A 16 -2.211 2.092 -1.354 1.00 0.00 H new ATOM 0 HA LEU A 16 0.581 1.524 -0.893 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -1.610 3.060 0.336 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -0.581 2.274 1.517 1.00 0.00 H new ATOM 0 HG LEU A 16 0.097 4.605 0.978 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.498 4.123 0.706 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.728 3.012 1.863 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.104 2.459 0.214 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.207 5.056 -1.177 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.762 3.428 -1.742 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -0.506 4.627 -1.394 1.00 0.00 H new ATOM 260 N VAL A 17 -1.755 -0.380 0.376 1.00 0.00 N ATOM 261 CA VAL A 17 -1.989 -1.641 1.072 1.00 0.00 C ATOM 262 C VAL A 17 -1.418 -2.794 0.273 1.00 0.00 C ATOM 263 O VAL A 17 -0.685 -3.633 0.797 1.00 0.00 O ATOM 264 CB VAL A 17 -3.488 -1.928 1.293 1.00 0.00 C ATOM 265 CG1 VAL A 17 -3.680 -2.834 2.500 1.00 0.00 C ATOM 266 CG2 VAL A 17 -4.287 -0.640 1.455 1.00 0.00 C ATOM 0 H VAL A 17 -2.590 0.040 -0.032 1.00 0.00 H new ATOM 0 HA VAL A 17 -1.500 -1.547 2.041 1.00 0.00 H new ATOM 0 HB VAL A 17 -3.865 -2.438 0.407 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -4.743 -3.028 2.644 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -3.158 -3.777 2.334 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -3.277 -2.347 3.388 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -5.339 -0.881 1.609 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -3.912 -0.085 2.315 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -4.182 -0.031 0.557 1.00 0.00 H new ATOM 276 N LEU A 18 -1.771 -2.828 -1.005 1.00 0.00 N ATOM 277 CA LEU A 18 -1.314 -3.874 -1.896 1.00 0.00 C ATOM 278 C LEU A 18 0.207 -4.011 -1.838 1.00 0.00 C ATOM 279 O LEU A 18 0.753 -5.098 -2.028 1.00 0.00 O ATOM 280 CB LEU A 18 -1.788 -3.573 -3.321 1.00 0.00 C ATOM 281 CG LEU A 18 -0.710 -3.094 -4.292 1.00 0.00 C ATOM 282 CD1 LEU A 18 0.051 -4.281 -4.853 1.00 0.00 C ATOM 283 CD2 LEU A 18 -1.336 -2.271 -5.404 1.00 0.00 C ATOM 0 H LEU A 18 -2.377 -2.136 -1.446 1.00 0.00 H new ATOM 0 HA LEU A 18 -1.739 -4.826 -1.578 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -2.245 -4.474 -3.730 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -2.569 -2.814 -3.271 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.003 -2.459 -3.757 1.00 0.00 H new ATOM 0 HD11 LEU A 18 0.817 -3.929 -5.544 1.00 0.00 H new ATOM 0 HD12 LEU A 18 0.523 -4.829 -4.037 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -0.639 -4.939 -5.381 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -0.558 -1.935 -6.090 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -2.059 -2.881 -5.946 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -1.841 -1.405 -4.976 1.00 0.00 H new ATOM 295 N GLU A 19 0.881 -2.897 -1.568 1.00 0.00 N ATOM 296 CA GLU A 19 2.335 -2.881 -1.476 1.00 0.00 C ATOM 297 C GLU A 19 2.796 -3.428 -0.130 1.00 0.00 C ATOM 298 O GLU A 19 3.754 -4.198 -0.054 1.00 0.00 O ATOM 299 CB GLU A 19 2.860 -1.456 -1.668 1.00 0.00 C ATOM 300 CG GLU A 19 4.375 -1.352 -1.603 1.00 0.00 C ATOM 301 CD GLU A 19 5.012 -1.249 -2.975 1.00 0.00 C ATOM 302 OE1 GLU A 19 5.246 -2.304 -3.601 1.00 0.00 O ATOM 303 OE2 GLU A 19 5.277 -0.114 -3.423 1.00 0.00 O ATOM 0 H GLU A 19 0.440 -1.991 -1.409 1.00 0.00 H new ATOM 0 HA GLU A 19 2.735 -3.518 -2.265 1.00 0.00 H new ATOM 0 HB2 GLU A 19 2.519 -1.079 -2.632 1.00 0.00 H new ATOM 0 HB3 GLU A 19 2.427 -0.812 -0.903 1.00 0.00 H new ATOM 0 HG2 GLU A 19 4.650 -0.478 -1.012 1.00 0.00 H new ATOM 0 HG3 GLU A 19 4.774 -2.225 -1.086 1.00 0.00 H new ATOM 310 N MET A 20 2.107 -3.021 0.933 1.00 0.00 N ATOM 311 CA MET A 20 2.435 -3.461 2.280 1.00 0.00 C ATOM 312 C MET A 20 2.564 -4.978 2.358 1.00 0.00 C ATOM 313 O MET A 20 3.462 -5.501 3.018 1.00 0.00 O ATOM 314 CB MET A 20 1.362 -2.985 3.256 1.00 0.00 C ATOM 315 CG MET A 20 1.862 -2.865 4.679 1.00 0.00 C ATOM 316 SD MET A 20 0.543 -2.505 5.854 1.00 0.00 S ATOM 317 CE MET A 20 1.198 -1.046 6.662 1.00 0.00 C ATOM 0 H MET A 20 1.313 -2.383 0.883 1.00 0.00 H new ATOM 0 HA MET A 20 3.398 -3.026 2.549 1.00 0.00 H new ATOM 0 HB2 MET A 20 0.985 -2.017 2.927 1.00 0.00 H new ATOM 0 HB3 MET A 20 0.522 -3.680 3.230 1.00 0.00 H new ATOM 0 HG2 MET A 20 2.355 -3.794 4.966 1.00 0.00 H new ATOM 0 HG3 MET A 20 2.613 -2.077 4.730 1.00 0.00 H new ATOM 0 HE1 MET A 20 0.493 -0.702 7.419 1.00 0.00 H new ATOM 0 HE2 MET A 20 2.149 -1.289 7.136 1.00 0.00 H new ATOM 0 HE3 MET A 20 1.351 -0.259 5.924 1.00 0.00 H new ATOM 327 N ILE A 21 1.664 -5.680 1.680 1.00 0.00 N ATOM 328 CA ILE A 21 1.683 -7.132 1.673 1.00 0.00 C ATOM 329 C ILE A 21 2.582 -7.645 0.556 1.00 0.00 C ATOM 330 O ILE A 21 3.256 -8.664 0.708 1.00 0.00 O ATOM 331 CB ILE A 21 0.252 -7.714 1.536 1.00 0.00 C ATOM 332 CG1 ILE A 21 0.297 -9.206 1.186 1.00 0.00 C ATOM 333 CG2 ILE A 21 -0.554 -6.938 0.502 1.00 0.00 C ATOM 334 CD1 ILE A 21 0.720 -9.478 -0.241 1.00 0.00 C ATOM 0 H ILE A 21 0.913 -5.264 1.129 1.00 0.00 H new ATOM 0 HA ILE A 21 2.087 -7.468 2.628 1.00 0.00 H new ATOM 0 HB ILE A 21 -0.246 -7.610 2.500 1.00 0.00 H new ATOM 0 HG12 ILE A 21 0.987 -9.709 1.863 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -0.689 -9.640 1.354 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -1.554 -7.365 0.424 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -0.628 -5.894 0.807 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -0.057 -6.998 -0.466 1.00 0.00 H new ATOM 0 HD11 ILE A 21 0.730 -10.553 -0.419 1.00 0.00 H new ATOM 0 HD12 ILE A 21 0.017 -9.003 -0.926 1.00 0.00 H new ATOM 0 HD13 ILE A 21 1.718 -9.074 -0.408 1.00 0.00 H new ATOM 346 N SER A 22 2.588 -6.935 -0.566 1.00 0.00 N ATOM 347 CA SER A 22 3.408 -7.326 -1.704 1.00 0.00 C ATOM 348 C SER A 22 4.874 -7.432 -1.302 1.00 0.00 C ATOM 349 O SER A 22 5.629 -8.218 -1.873 1.00 0.00 O ATOM 350 CB SER A 22 3.245 -6.324 -2.848 1.00 0.00 C ATOM 351 OG SER A 22 4.093 -6.648 -3.936 1.00 0.00 O ATOM 0 H SER A 22 2.037 -6.089 -0.711 1.00 0.00 H new ATOM 0 HA SER A 22 3.073 -8.305 -2.045 1.00 0.00 H new ATOM 0 HB2 SER A 22 2.207 -6.315 -3.182 1.00 0.00 H new ATOM 0 HB3 SER A 22 3.474 -5.320 -2.491 1.00 0.00 H new ATOM 0 HG SER A 22 3.968 -5.993 -4.654 1.00 0.00 H new ATOM 357 N ARG A 23 5.268 -6.643 -0.307 1.00 0.00 N ATOM 358 CA ARG A 23 6.641 -6.662 0.176 1.00 0.00 C ATOM 359 C ARG A 23 6.884 -7.906 1.018 1.00 0.00 C ATOM 360 O ARG A 23 7.909 -8.570 0.879 1.00 0.00 O ATOM 361 CB ARG A 23 6.940 -5.401 0.991 1.00 0.00 C ATOM 362 CG ARG A 23 7.796 -4.386 0.250 1.00 0.00 C ATOM 363 CD ARG A 23 7.237 -4.089 -1.133 1.00 0.00 C ATOM 364 NE ARG A 23 7.900 -2.947 -1.758 1.00 0.00 N ATOM 365 CZ ARG A 23 7.736 -1.687 -1.363 1.00 0.00 C ATOM 366 NH1 ARG A 23 6.932 -1.402 -0.346 1.00 0.00 N ATOM 367 NH2 ARG A 23 8.376 -0.708 -1.987 1.00 0.00 N ATOM 0 H ARG A 23 4.657 -5.986 0.178 1.00 0.00 H new ATOM 0 HA ARG A 23 7.311 -6.684 -0.683 1.00 0.00 H new ATOM 0 HB2 ARG A 23 5.999 -4.931 1.276 1.00 0.00 H new ATOM 0 HB3 ARG A 23 7.446 -5.686 1.913 1.00 0.00 H new ATOM 0 HG2 ARG A 23 7.850 -3.463 0.828 1.00 0.00 H new ATOM 0 HG3 ARG A 23 8.814 -4.765 0.158 1.00 0.00 H new ATOM 0 HD2 ARG A 23 7.354 -4.968 -1.767 1.00 0.00 H new ATOM 0 HD3 ARG A 23 6.168 -3.890 -1.057 1.00 0.00 H new ATOM 0 HE ARG A 23 8.526 -3.126 -2.544 1.00 0.00 H new ATOM 0 HH11 ARG A 23 6.436 -2.151 0.137 1.00 0.00 H new ATOM 0 HH12 ARG A 23 6.810 -0.434 -0.048 1.00 0.00 H new ATOM 0 HH21 ARG A 23 8.994 -0.921 -2.770 1.00 0.00 H new ATOM 0 HH22 ARG A 23 8.250 0.258 -1.684 1.00 0.00 H new ATOM 381 N VAL A 24 5.923 -8.227 1.880 1.00 0.00 N ATOM 382 CA VAL A 24 6.023 -9.407 2.731 1.00 0.00 C ATOM 383 C VAL A 24 6.254 -10.644 1.883 1.00 0.00 C ATOM 384 O VAL A 24 6.944 -11.578 2.292 1.00 0.00 O ATOM 385 CB VAL A 24 4.754 -9.609 3.579 1.00 0.00 C ATOM 386 CG1 VAL A 24 5.005 -10.625 4.681 1.00 0.00 C ATOM 387 CG2 VAL A 24 4.279 -8.286 4.161 1.00 0.00 C ATOM 0 H VAL A 24 5.067 -7.687 2.007 1.00 0.00 H new ATOM 0 HA VAL A 24 6.866 -9.251 3.404 1.00 0.00 H new ATOM 0 HB VAL A 24 3.967 -9.995 2.932 1.00 0.00 H new ATOM 0 HG11 VAL A 24 4.097 -10.755 5.270 1.00 0.00 H new ATOM 0 HG12 VAL A 24 5.290 -11.579 4.238 1.00 0.00 H new ATOM 0 HG13 VAL A 24 5.809 -10.271 5.327 1.00 0.00 H new ATOM 0 HG21 VAL A 24 3.381 -8.452 4.757 1.00 0.00 H new ATOM 0 HG22 VAL A 24 5.061 -7.865 4.793 1.00 0.00 H new ATOM 0 HG23 VAL A 24 4.054 -7.592 3.351 1.00 0.00 H new ATOM 397 N LEU A 25 5.678 -10.633 0.690 1.00 0.00 N ATOM 398 CA LEU A 25 5.821 -11.741 -0.237 1.00 0.00 C ATOM 399 C LEU A 25 7.281 -11.975 -0.594 1.00 0.00 C ATOM 400 O LEU A 25 7.647 -13.048 -1.072 1.00 0.00 O ATOM 401 CB LEU A 25 5.011 -11.474 -1.506 1.00 0.00 C ATOM 402 CG LEU A 25 3.530 -11.846 -1.420 1.00 0.00 C ATOM 403 CD1 LEU A 25 2.739 -11.143 -2.512 1.00 0.00 C ATOM 404 CD2 LEU A 25 3.354 -13.354 -1.518 1.00 0.00 C ATOM 0 H LEU A 25 5.105 -9.864 0.342 1.00 0.00 H new ATOM 0 HA LEU A 25 5.441 -12.639 0.251 1.00 0.00 H new ATOM 0 HB2 LEU A 25 5.090 -10.415 -1.753 1.00 0.00 H new ATOM 0 HB3 LEU A 25 5.462 -12.028 -2.329 1.00 0.00 H new ATOM 0 HG LEU A 25 3.147 -11.517 -0.454 1.00 0.00 H new ATOM 0 HD11 LEU A 25 1.688 -11.420 -2.435 1.00 0.00 H new ATOM 0 HD12 LEU A 25 2.840 -10.064 -2.397 1.00 0.00 H new ATOM 0 HD13 LEU A 25 3.122 -11.441 -3.488 1.00 0.00 H new ATOM 0 HD21 LEU A 25 2.294 -13.601 -1.455 1.00 0.00 H new ATOM 0 HD22 LEU A 25 3.753 -13.706 -2.469 1.00 0.00 H new ATOM 0 HD23 LEU A 25 3.889 -13.837 -0.700 1.00 0.00 H new ATOM 416 N ASP A 26 8.111 -10.966 -0.373 1.00 0.00 N ATOM 417 CA ASP A 26 9.522 -11.076 -0.690 1.00 0.00 C ATOM 418 C ASP A 26 10.363 -10.152 0.187 1.00 0.00 C ATOM 419 O ASP A 26 11.378 -9.615 -0.255 1.00 0.00 O ATOM 420 CB ASP A 26 9.720 -10.752 -2.164 1.00 0.00 C ATOM 421 CG ASP A 26 11.025 -11.297 -2.711 1.00 0.00 C ATOM 422 OD1 ASP A 26 11.547 -12.276 -2.137 1.00 0.00 O ATOM 423 OD2 ASP A 26 11.524 -10.746 -3.714 1.00 0.00 O ATOM 0 H ASP A 26 7.831 -10.068 0.022 1.00 0.00 H new ATOM 0 HA ASP A 26 9.855 -12.095 -0.490 1.00 0.00 H new ATOM 0 HB2 ASP A 26 8.890 -11.164 -2.737 1.00 0.00 H new ATOM 0 HB3 ASP A 26 9.696 -9.671 -2.301 1.00 0.00 H new ATOM 428 N GLU A 27 9.931 -9.971 1.431 1.00 0.00 N ATOM 429 CA GLU A 27 10.643 -9.112 2.370 1.00 0.00 C ATOM 430 C GLU A 27 12.005 -9.701 2.724 1.00 0.00 C ATOM 431 O GLU A 27 12.420 -10.713 2.159 1.00 0.00 O ATOM 432 CB GLU A 27 9.815 -8.914 3.640 1.00 0.00 C ATOM 433 CG GLU A 27 9.590 -10.196 4.421 1.00 0.00 C ATOM 434 CD GLU A 27 9.185 -9.940 5.859 1.00 0.00 C ATOM 435 OE1 GLU A 27 8.235 -9.160 6.079 1.00 0.00 O ATOM 436 OE2 GLU A 27 9.819 -10.520 6.766 1.00 0.00 O ATOM 0 H GLU A 27 9.092 -10.408 1.812 1.00 0.00 H new ATOM 0 HA GLU A 27 10.800 -8.145 1.891 1.00 0.00 H new ATOM 0 HB2 GLU A 27 10.316 -8.190 4.282 1.00 0.00 H new ATOM 0 HB3 GLU A 27 8.849 -8.487 3.372 1.00 0.00 H new ATOM 0 HG2 GLU A 27 8.816 -10.785 3.929 1.00 0.00 H new ATOM 0 HG3 GLU A 27 10.503 -10.792 4.405 1.00 0.00 H new