USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=3 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 -143:sc= 0 (180deg=-0.13) USER MOD Single : A 6 SER OG : rot -45:sc= 0.0725 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 -12.807 13.939 -6.533 1.00 0.00 N ATOM 55 CA LEU A 4 -11.423 13.491 -6.481 1.00 0.00 C ATOM 56 C LEU A 4 -10.899 13.423 -5.047 1.00 0.00 C ATOM 57 O LEU A 4 -9.884 12.779 -4.784 1.00 0.00 O ATOM 58 CB LEU A 4 -10.531 14.401 -7.327 1.00 0.00 C ATOM 59 CG LEU A 4 -10.663 14.213 -8.839 1.00 0.00 C ATOM 60 CD1 LEU A 4 -11.853 14.995 -9.373 1.00 0.00 C ATOM 61 CD2 LEU A 4 -9.383 14.641 -9.542 1.00 0.00 C ATOM 0 HA LEU A 4 -11.394 12.482 -6.892 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -10.762 15.438 -7.084 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -9.492 14.231 -7.044 1.00 0.00 H new ATOM 0 HG LEU A 4 -10.830 13.155 -9.041 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -11.931 14.849 -10.450 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -12.765 14.642 -8.892 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -11.717 16.055 -9.160 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -9.494 14.501 -10.617 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -9.186 15.692 -9.332 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -8.550 14.037 -9.181 1.00 0.00 H new ATOM 73 N MET A 5 -11.585 14.089 -4.121 1.00 0.00 N ATOM 74 CA MET A 5 -11.164 14.091 -2.723 1.00 0.00 C ATOM 75 C MET A 5 -11.053 12.670 -2.184 1.00 0.00 C ATOM 76 O MET A 5 -10.148 12.359 -1.409 1.00 0.00 O ATOM 77 CB MET A 5 -12.139 14.901 -1.868 1.00 0.00 C ATOM 78 CG MET A 5 -12.366 16.316 -2.376 1.00 0.00 C ATOM 79 SD MET A 5 -11.250 17.513 -1.620 1.00 0.00 S ATOM 80 CE MET A 5 -11.973 17.666 0.012 1.00 0.00 C ATOM 0 H MET A 5 -12.428 14.630 -4.312 1.00 0.00 H new ATOM 0 HA MET A 5 -10.180 14.557 -2.672 1.00 0.00 H new ATOM 0 HB2 MET A 5 -13.096 14.380 -1.831 1.00 0.00 H new ATOM 0 HB3 MET A 5 -11.761 14.947 -0.847 1.00 0.00 H new ATOM 0 HG2 MET A 5 -12.234 16.335 -3.458 1.00 0.00 H new ATOM 0 HG3 MET A 5 -13.397 16.609 -2.175 1.00 0.00 H new ATOM 0 HE1 MET A 5 -11.897 18.700 0.348 1.00 0.00 H new ATOM 0 HE2 MET A 5 -13.022 17.373 -0.026 1.00 0.00 H new ATOM 0 HE3 MET A 5 -11.440 17.018 0.708 1.00 0.00 H new ATOM 90 N SER A 6 -11.970 11.808 -2.605 1.00 0.00 N ATOM 91 CA SER A 6 -11.961 10.417 -2.169 1.00 0.00 C ATOM 92 C SER A 6 -11.066 9.569 -3.071 1.00 0.00 C ATOM 93 O SER A 6 -11.029 8.346 -2.949 1.00 0.00 O ATOM 94 CB SER A 6 -13.382 9.851 -2.159 1.00 0.00 C ATOM 95 OG SER A 6 -13.475 8.722 -1.308 1.00 0.00 O ATOM 0 H SER A 6 -12.727 12.046 -3.246 1.00 0.00 H new ATOM 0 HA SER A 6 -11.560 10.384 -1.156 1.00 0.00 H new ATOM 0 HB2 SER A 6 -14.080 10.619 -1.827 1.00 0.00 H new ATOM 0 HB3 SER A 6 -13.673 9.572 -3.172 1.00 0.00 H new ATOM 0 HG SER A 6 -12.713 8.127 -1.469 1.00 0.00 H new ATOM 101 N LEU A 7 -10.346 10.226 -3.977 1.00 0.00 N ATOM 102 CA LEU A 7 -9.450 9.530 -4.890 1.00 0.00 C ATOM 103 C LEU A 7 -8.002 9.976 -4.688 1.00 0.00 C ATOM 104 O LEU A 7 -7.079 9.367 -5.229 1.00 0.00 O ATOM 105 CB LEU A 7 -9.874 9.777 -6.339 1.00 0.00 C ATOM 106 CG LEU A 7 -10.965 8.840 -6.864 1.00 0.00 C ATOM 107 CD1 LEU A 7 -11.921 9.591 -7.777 1.00 0.00 C ATOM 108 CD2 LEU A 7 -10.344 7.659 -7.594 1.00 0.00 C ATOM 0 H LEU A 7 -10.367 11.239 -4.097 1.00 0.00 H new ATOM 0 HA LEU A 7 -9.513 8.463 -4.675 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -10.225 10.805 -6.428 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -8.997 9.683 -6.979 1.00 0.00 H new ATOM 0 HG LEU A 7 -11.532 8.460 -6.014 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -12.689 8.908 -8.140 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -12.390 10.404 -7.223 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -11.370 10.000 -8.624 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -11.133 7.002 -7.961 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -9.753 8.021 -8.435 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -9.701 7.106 -6.910 1.00 0.00 H new ATOM 120 N VAL A 8 -7.803 11.046 -3.917 1.00 0.00 N ATOM 121 CA VAL A 8 -6.461 11.560 -3.668 1.00 0.00 C ATOM 122 C VAL A 8 -5.779 10.835 -2.508 1.00 0.00 C ATOM 123 O VAL A 8 -4.554 10.730 -2.473 1.00 0.00 O ATOM 124 CB VAL A 8 -6.484 13.074 -3.373 1.00 0.00 C ATOM 125 CG1 VAL A 8 -7.106 13.354 -2.012 1.00 0.00 C ATOM 126 CG2 VAL A 8 -5.080 13.653 -3.454 1.00 0.00 C ATOM 0 H VAL A 8 -8.550 11.568 -3.458 1.00 0.00 H new ATOM 0 HA VAL A 8 -5.890 11.379 -4.579 1.00 0.00 H new ATOM 0 HB VAL A 8 -7.101 13.559 -4.129 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -7.110 14.428 -1.828 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -8.129 12.979 -1.996 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -6.524 12.855 -1.237 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -5.115 14.722 -3.243 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -4.440 13.159 -2.723 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -4.678 13.493 -4.454 1.00 0.00 H new ATOM 136 N ILE A 9 -6.572 10.354 -1.552 1.00 0.00 N ATOM 137 CA ILE A 9 -6.026 9.662 -0.389 1.00 0.00 C ATOM 138 C ILE A 9 -6.636 8.271 -0.202 1.00 0.00 C ATOM 139 O ILE A 9 -5.960 7.347 0.247 1.00 0.00 O ATOM 140 CB ILE A 9 -6.235 10.504 0.896 1.00 0.00 C ATOM 141 CG1 ILE A 9 -4.971 10.484 1.753 1.00 0.00 C ATOM 142 CG2 ILE A 9 -7.435 10.015 1.700 1.00 0.00 C ATOM 143 CD1 ILE A 9 -3.750 10.981 1.016 1.00 0.00 C ATOM 0 H ILE A 9 -7.589 10.431 -1.560 1.00 0.00 H new ATOM 0 HA ILE A 9 -4.959 9.535 -0.570 1.00 0.00 H new ATOM 0 HB ILE A 9 -6.440 11.530 0.592 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -5.129 11.099 2.639 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -4.790 9.467 2.100 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -7.549 10.629 2.593 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -8.336 10.089 1.091 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -7.279 8.976 1.992 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -2.885 10.943 1.678 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -3.569 10.351 0.145 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -3.914 12.009 0.692 1.00 0.00 H new ATOM 155 N ALA A 10 -7.915 8.131 -0.530 1.00 0.00 N ATOM 156 CA ALA A 10 -8.607 6.854 -0.377 1.00 0.00 C ATOM 157 C ALA A 10 -7.873 5.713 -1.086 1.00 0.00 C ATOM 158 O ALA A 10 -7.514 4.718 -0.456 1.00 0.00 O ATOM 159 CB ALA A 10 -10.036 6.963 -0.885 1.00 0.00 C ATOM 0 H ALA A 10 -8.494 8.883 -0.903 1.00 0.00 H new ATOM 0 HA ALA A 10 -8.623 6.617 0.687 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -10.539 6.004 -0.765 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -10.567 7.726 -0.316 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -10.027 7.238 -1.940 1.00 0.00 H new ATOM 165 N PRO A 11 -7.645 5.831 -2.407 1.00 0.00 N ATOM 166 CA PRO A 11 -6.958 4.788 -3.180 1.00 0.00 C ATOM 167 C PRO A 11 -5.501 4.605 -2.764 1.00 0.00 C ATOM 168 O PRO A 11 -5.068 3.493 -2.464 1.00 0.00 O ATOM 169 CB PRO A 11 -7.042 5.290 -4.625 1.00 0.00 C ATOM 170 CG PRO A 11 -7.248 6.760 -4.511 1.00 0.00 C ATOM 171 CD PRO A 11 -8.040 6.973 -3.252 1.00 0.00 C ATOM 0 HA PRO A 11 -7.418 3.812 -3.026 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -6.130 5.061 -5.176 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -7.865 4.816 -5.160 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -6.294 7.285 -4.465 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -7.783 7.147 -5.378 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -7.798 7.925 -2.780 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -9.112 6.977 -3.447 1.00 0.00 H new ATOM 179 N ILE A 12 -4.747 5.700 -2.755 1.00 0.00 N ATOM 180 CA ILE A 12 -3.336 5.656 -2.382 1.00 0.00 C ATOM 181 C ILE A 12 -3.129 4.946 -1.052 1.00 0.00 C ATOM 182 O ILE A 12 -2.083 4.344 -0.813 1.00 0.00 O ATOM 183 CB ILE A 12 -2.730 7.071 -2.296 1.00 0.00 C ATOM 184 CG1 ILE A 12 -3.587 7.963 -1.405 1.00 0.00 C ATOM 185 CG2 ILE A 12 -2.593 7.676 -3.685 1.00 0.00 C ATOM 186 CD1 ILE A 12 -3.171 7.951 0.052 1.00 0.00 C ATOM 0 H ILE A 12 -5.089 6.629 -3.002 1.00 0.00 H new ATOM 0 HA ILE A 12 -2.827 5.096 -3.167 1.00 0.00 H new ATOM 0 HB ILE A 12 -1.736 6.996 -1.854 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -3.540 8.986 -1.778 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -4.627 7.644 -1.479 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -2.164 8.675 -3.606 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -1.942 7.048 -4.293 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -3.575 7.739 -4.153 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -3.826 8.609 0.623 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -3.245 6.936 0.443 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -2.142 8.299 0.139 1.00 0.00 H new ATOM 198 N PHE A 13 -4.133 5.019 -0.193 1.00 0.00 N ATOM 199 CA PHE A 13 -4.065 4.379 1.113 1.00 0.00 C ATOM 200 C PHE A 13 -3.987 2.866 0.962 1.00 0.00 C ATOM 201 O PHE A 13 -2.939 2.262 1.190 1.00 0.00 O ATOM 202 CB PHE A 13 -5.281 4.761 1.959 1.00 0.00 C ATOM 203 CG PHE A 13 -4.922 5.288 3.318 1.00 0.00 C ATOM 204 CD1 PHE A 13 -4.523 6.605 3.484 1.00 0.00 C ATOM 205 CD2 PHE A 13 -4.985 4.465 4.431 1.00 0.00 C ATOM 206 CE1 PHE A 13 -4.194 7.091 4.735 1.00 0.00 C ATOM 207 CE2 PHE A 13 -4.656 4.945 5.684 1.00 0.00 C ATOM 208 CZ PHE A 13 -4.260 6.259 5.837 1.00 0.00 C ATOM 0 H PHE A 13 -5.005 5.515 -0.376 1.00 0.00 H new ATOM 0 HA PHE A 13 -3.164 4.726 1.618 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -5.862 5.515 1.427 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -5.923 3.887 2.074 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -4.469 7.259 2.626 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -5.295 3.437 4.318 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -3.886 8.119 4.852 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -4.708 4.293 6.543 1.00 0.00 H new ATOM 0 HZ PHE A 13 -4.002 6.636 6.816 1.00 0.00 H new ATOM 218 N VAL A 14 -5.102 2.260 0.570 1.00 0.00 N ATOM 219 CA VAL A 14 -5.162 0.817 0.382 1.00 0.00 C ATOM 220 C VAL A 14 -4.079 0.338 -0.582 1.00 0.00 C ATOM 221 O VAL A 14 -3.680 -0.826 -0.549 1.00 0.00 O ATOM 222 CB VAL A 14 -6.539 0.378 -0.151 1.00 0.00 C ATOM 223 CG1 VAL A 14 -6.651 -1.139 -0.157 1.00 0.00 C ATOM 224 CG2 VAL A 14 -7.654 1.001 0.674 1.00 0.00 C ATOM 0 H VAL A 14 -5.977 2.747 0.376 1.00 0.00 H new ATOM 0 HA VAL A 14 -4.997 0.365 1.360 1.00 0.00 H new ATOM 0 HB VAL A 14 -6.640 0.729 -1.178 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -7.630 -1.430 -0.537 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -5.875 -1.559 -0.797 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -6.528 -1.517 0.858 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -8.619 0.680 0.283 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -7.559 0.683 1.712 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -7.584 2.087 0.619 1.00 0.00 H new ATOM 234 N GLY A 15 -3.607 1.240 -1.440 1.00 0.00 N ATOM 235 CA GLY A 15 -2.576 0.881 -2.396 1.00 0.00 C ATOM 236 C GLY A 15 -1.203 0.777 -1.759 1.00 0.00 C ATOM 237 O GLY A 15 -0.365 -0.008 -2.203 1.00 0.00 O ATOM 0 H GLY A 15 -3.920 2.210 -1.489 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -2.831 -0.072 -2.859 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -2.548 1.625 -3.192 1.00 0.00 H new ATOM 241 N LEU A 16 -0.973 1.569 -0.718 1.00 0.00 N ATOM 242 CA LEU A 16 0.309 1.561 -0.021 1.00 0.00 C ATOM 243 C LEU A 16 0.319 0.520 1.093 1.00 0.00 C ATOM 244 O LEU A 16 1.365 -0.038 1.424 1.00 0.00 O ATOM 245 CB LEU A 16 0.611 2.945 0.557 1.00 0.00 C ATOM 246 CG LEU A 16 0.710 4.070 -0.474 1.00 0.00 C ATOM 247 CD1 LEU A 16 0.271 5.392 0.135 1.00 0.00 C ATOM 248 CD2 LEU A 16 2.129 4.174 -1.013 1.00 0.00 C ATOM 0 H LEU A 16 -1.656 2.224 -0.338 1.00 0.00 H new ATOM 0 HA LEU A 16 1.082 1.300 -0.744 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -0.168 3.199 1.276 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.550 2.895 1.108 1.00 0.00 H new ATOM 0 HG LEU A 16 0.043 3.837 -1.304 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.348 6.181 -0.613 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -0.762 5.312 0.472 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.912 5.633 0.983 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.182 4.979 -1.746 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.815 4.384 -0.193 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.408 3.233 -1.488 1.00 0.00 H new ATOM 260 N VAL A 17 -0.852 0.258 1.665 1.00 0.00 N ATOM 261 CA VAL A 17 -0.973 -0.724 2.739 1.00 0.00 C ATOM 262 C VAL A 17 -0.913 -2.134 2.182 1.00 0.00 C ATOM 263 O VAL A 17 -0.114 -2.959 2.625 1.00 0.00 O ATOM 264 CB VAL A 17 -2.295 -0.582 3.521 1.00 0.00 C ATOM 265 CG1 VAL A 17 -2.126 -1.095 4.943 1.00 0.00 C ATOM 266 CG2 VAL A 17 -2.790 0.860 3.523 1.00 0.00 C ATOM 0 H VAL A 17 -1.729 0.710 1.404 1.00 0.00 H new ATOM 0 HA VAL A 17 -0.139 -0.537 3.415 1.00 0.00 H new ATOM 0 HB VAL A 17 -3.049 -1.187 3.018 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -3.067 -0.988 5.483 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -1.839 -2.146 4.919 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -1.351 -0.519 5.448 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -3.723 0.924 4.083 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -2.042 1.501 3.990 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -2.959 1.188 2.497 1.00 0.00 H new ATOM 276 N LEU A 18 -1.779 -2.404 1.211 1.00 0.00 N ATOM 277 CA LEU A 18 -1.849 -3.716 0.588 1.00 0.00 C ATOM 278 C LEU A 18 -0.455 -4.233 0.238 1.00 0.00 C ATOM 279 O LEU A 18 -0.209 -5.439 0.239 1.00 0.00 O ATOM 280 CB LEU A 18 -2.717 -3.661 -0.670 1.00 0.00 C ATOM 281 CG LEU A 18 -4.205 -3.928 -0.443 1.00 0.00 C ATOM 282 CD1 LEU A 18 -5.018 -3.477 -1.646 1.00 0.00 C ATOM 283 CD2 LEU A 18 -4.444 -5.404 -0.159 1.00 0.00 C ATOM 0 H LEU A 18 -2.444 -1.726 0.839 1.00 0.00 H new ATOM 0 HA LEU A 18 -2.300 -4.404 1.303 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -2.606 -2.678 -1.127 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -2.338 -4.390 -1.386 1.00 0.00 H new ATOM 0 HG LEU A 18 -4.529 -3.354 0.425 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -6.075 -3.675 -1.466 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -4.871 -2.409 -1.805 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -4.692 -4.023 -2.531 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -5.508 -5.576 0.000 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -4.103 -5.998 -1.007 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -3.892 -5.697 0.734 1.00 0.00 H new ATOM 295 N GLU A 19 0.452 -3.307 -0.057 1.00 0.00 N ATOM 296 CA GLU A 19 1.823 -3.661 -0.404 1.00 0.00 C ATOM 297 C GLU A 19 2.630 -3.978 0.850 1.00 0.00 C ATOM 298 O GLU A 19 3.325 -4.991 0.914 1.00 0.00 O ATOM 299 CB GLU A 19 2.486 -2.519 -1.177 1.00 0.00 C ATOM 300 CG GLU A 19 2.255 -2.586 -2.678 1.00 0.00 C ATOM 301 CD GLU A 19 2.728 -3.893 -3.283 1.00 0.00 C ATOM 302 OE1 GLU A 19 1.957 -4.875 -3.252 1.00 0.00 O ATOM 303 OE2 GLU A 19 3.869 -3.934 -3.789 1.00 0.00 O ATOM 0 H GLU A 19 0.261 -2.305 -0.063 1.00 0.00 H new ATOM 0 HA GLU A 19 1.798 -4.549 -1.035 1.00 0.00 H new ATOM 0 HB2 GLU A 19 2.107 -1.569 -0.801 1.00 0.00 H new ATOM 0 HB3 GLU A 19 3.558 -2.534 -0.982 1.00 0.00 H new ATOM 0 HG2 GLU A 19 1.192 -2.458 -2.884 1.00 0.00 H new ATOM 0 HG3 GLU A 19 2.775 -1.758 -3.159 1.00 0.00 H new ATOM 310 N MET A 20 2.529 -3.101 1.846 1.00 0.00 N ATOM 311 CA MET A 20 3.243 -3.271 3.106 1.00 0.00 C ATOM 312 C MET A 20 3.122 -4.698 3.632 1.00 0.00 C ATOM 313 O MET A 20 4.094 -5.274 4.121 1.00 0.00 O ATOM 314 CB MET A 20 2.697 -2.295 4.145 1.00 0.00 C ATOM 315 CG MET A 20 3.693 -1.964 5.235 1.00 0.00 C ATOM 316 SD MET A 20 2.970 -0.992 6.570 1.00 0.00 S ATOM 317 CE MET A 20 3.445 -1.967 7.995 1.00 0.00 C ATOM 0 H MET A 20 1.954 -2.259 1.802 1.00 0.00 H new ATOM 0 HA MET A 20 4.298 -3.067 2.922 1.00 0.00 H new ATOM 0 HB2 MET A 20 2.396 -1.374 3.646 1.00 0.00 H new ATOM 0 HB3 MET A 20 1.801 -2.720 4.598 1.00 0.00 H new ATOM 0 HG2 MET A 20 4.098 -2.890 5.644 1.00 0.00 H new ATOM 0 HG3 MET A 20 4.529 -1.414 4.802 1.00 0.00 H new ATOM 0 HE1 MET A 20 3.069 -1.493 8.902 1.00 0.00 H new ATOM 0 HE2 MET A 20 3.023 -2.968 7.908 1.00 0.00 H new ATOM 0 HE3 MET A 20 4.532 -2.034 8.044 1.00 0.00 H new ATOM 327 N ILE A 21 1.926 -5.260 3.527 1.00 0.00 N ATOM 328 CA ILE A 21 1.678 -6.614 3.990 1.00 0.00 C ATOM 329 C ILE A 21 2.123 -7.624 2.941 1.00 0.00 C ATOM 330 O ILE A 21 2.573 -8.720 3.272 1.00 0.00 O ATOM 331 CB ILE A 21 0.182 -6.819 4.351 1.00 0.00 C ATOM 332 CG1 ILE A 21 -0.158 -8.308 4.476 1.00 0.00 C ATOM 333 CG2 ILE A 21 -0.722 -6.142 3.327 1.00 0.00 C ATOM 334 CD1 ILE A 21 -0.205 -9.027 3.145 1.00 0.00 C ATOM 0 H ILE A 21 1.112 -4.796 3.124 1.00 0.00 H new ATOM 0 HA ILE A 21 2.263 -6.774 4.896 1.00 0.00 H new ATOM 0 HB ILE A 21 0.007 -6.353 5.321 1.00 0.00 H new ATOM 0 HG12 ILE A 21 0.582 -8.790 5.115 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -1.123 -8.412 4.971 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -1.765 -6.300 3.602 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -0.510 -5.073 3.305 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -0.538 -6.569 2.341 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -0.451 -10.077 3.307 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -0.965 -8.570 2.511 1.00 0.00 H new ATOM 0 HD13 ILE A 21 0.767 -8.953 2.657 1.00 0.00 H new ATOM 346 N SER A 22 1.993 -7.249 1.675 1.00 0.00 N ATOM 347 CA SER A 22 2.381 -8.128 0.582 1.00 0.00 C ATOM 348 C SER A 22 3.841 -8.546 0.711 1.00 0.00 C ATOM 349 O SER A 22 4.224 -9.635 0.284 1.00 0.00 O ATOM 350 CB SER A 22 2.142 -7.441 -0.762 1.00 0.00 C ATOM 351 OG SER A 22 2.703 -8.190 -1.826 1.00 0.00 O ATOM 0 H SER A 22 1.623 -6.345 1.381 1.00 0.00 H new ATOM 0 HA SER A 22 1.765 -9.026 0.632 1.00 0.00 H new ATOM 0 HB2 SER A 22 1.071 -7.318 -0.925 1.00 0.00 H new ATOM 0 HB3 SER A 22 2.579 -6.443 -0.746 1.00 0.00 H new ATOM 0 HG SER A 22 2.535 -7.729 -2.675 1.00 0.00 H new ATOM 357 N ARG A 23 4.652 -7.682 1.315 1.00 0.00 N ATOM 358 CA ARG A 23 6.064 -7.981 1.508 1.00 0.00 C ATOM 359 C ARG A 23 6.234 -9.009 2.616 1.00 0.00 C ATOM 360 O ARG A 23 6.968 -9.984 2.465 1.00 0.00 O ATOM 361 CB ARG A 23 6.849 -6.709 1.844 1.00 0.00 C ATOM 362 CG ARG A 23 6.452 -5.501 1.008 1.00 0.00 C ATOM 363 CD ARG A 23 6.374 -5.839 -0.474 1.00 0.00 C ATOM 364 NE ARG A 23 7.203 -4.948 -1.282 1.00 0.00 N ATOM 365 CZ ARG A 23 7.163 -4.902 -2.612 1.00 0.00 C ATOM 366 NH1 ARG A 23 6.337 -5.693 -3.286 1.00 0.00 N ATOM 367 NH2 ARG A 23 7.951 -4.063 -3.270 1.00 0.00 N ATOM 0 H ARG A 23 4.356 -6.775 1.677 1.00 0.00 H new ATOM 0 HA ARG A 23 6.458 -8.391 0.578 1.00 0.00 H new ATOM 0 HB2 ARG A 23 6.705 -6.472 2.898 1.00 0.00 H new ATOM 0 HB3 ARG A 23 7.912 -6.902 1.703 1.00 0.00 H new ATOM 0 HG2 ARG A 23 5.486 -5.127 1.347 1.00 0.00 H new ATOM 0 HG3 ARG A 23 7.175 -4.700 1.160 1.00 0.00 H new ATOM 0 HD2 ARG A 23 6.693 -6.870 -0.628 1.00 0.00 H new ATOM 0 HD3 ARG A 23 5.338 -5.772 -0.807 1.00 0.00 H new ATOM 0 HE ARG A 23 7.850 -4.325 -0.799 1.00 0.00 H new ATOM 0 HH11 ARG A 23 5.729 -6.340 -2.785 1.00 0.00 H new ATOM 0 HH12 ARG A 23 6.311 -5.653 -4.305 1.00 0.00 H new ATOM 0 HH21 ARG A 23 8.588 -3.453 -2.757 1.00 0.00 H new ATOM 0 HH22 ARG A 23 7.921 -4.028 -4.289 1.00 0.00 H new ATOM 381 N VAL A 24 5.532 -8.796 3.726 1.00 0.00 N ATOM 382 CA VAL A 24 5.588 -9.718 4.855 1.00 0.00 C ATOM 383 C VAL A 24 5.291 -11.132 4.387 1.00 0.00 C ATOM 384 O VAL A 24 5.825 -12.106 4.918 1.00 0.00 O ATOM 385 CB VAL A 24 4.585 -9.335 5.959 1.00 0.00 C ATOM 386 CG1 VAL A 24 4.912 -10.062 7.254 1.00 0.00 C ATOM 387 CG2 VAL A 24 4.567 -7.829 6.176 1.00 0.00 C ATOM 0 H VAL A 24 4.918 -7.993 3.867 1.00 0.00 H new ATOM 0 HA VAL A 24 6.594 -9.661 5.270 1.00 0.00 H new ATOM 0 HB VAL A 24 3.590 -9.641 5.636 1.00 0.00 H new ATOM 0 HG11 VAL A 24 4.192 -9.779 8.022 1.00 0.00 H new ATOM 0 HG12 VAL A 24 4.862 -11.138 7.090 1.00 0.00 H new ATOM 0 HG13 VAL A 24 5.916 -9.791 7.580 1.00 0.00 H new ATOM 0 HG21 VAL A 24 3.851 -7.583 6.960 1.00 0.00 H new ATOM 0 HG22 VAL A 24 5.560 -7.492 6.473 1.00 0.00 H new ATOM 0 HG23 VAL A 24 4.277 -7.332 5.251 1.00 0.00 H new ATOM 397 N LEU A 25 4.438 -11.228 3.377 1.00 0.00 N ATOM 398 CA LEU A 25 4.065 -12.513 2.811 1.00 0.00 C ATOM 399 C LEU A 25 5.268 -13.223 2.211 1.00 0.00 C ATOM 400 O LEU A 25 5.227 -14.429 1.965 1.00 0.00 O ATOM 401 CB LEU A 25 2.987 -12.323 1.743 1.00 0.00 C ATOM 402 CG LEU A 25 1.559 -12.205 2.278 1.00 0.00 C ATOM 403 CD1 LEU A 25 0.637 -11.630 1.214 1.00 0.00 C ATOM 404 CD2 LEU A 25 1.053 -13.560 2.748 1.00 0.00 C ATOM 0 H LEU A 25 3.990 -10.427 2.932 1.00 0.00 H new ATOM 0 HA LEU A 25 3.672 -13.133 3.617 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.219 -11.425 1.170 1.00 0.00 H new ATOM 0 HB3 LEU A 25 3.031 -13.164 1.051 1.00 0.00 H new ATOM 0 HG LEU A 25 1.565 -11.526 3.130 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -0.375 -11.553 1.612 1.00 0.00 H new ATOM 0 HD12 LEU A 25 0.989 -10.640 0.924 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.635 -12.284 0.342 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.036 -13.458 3.125 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.061 -14.261 1.913 1.00 0.00 H new ATOM 0 HD23 LEU A 25 1.699 -13.934 3.542 1.00 0.00 H new ATOM 416 N ASP A 26 6.333 -12.475 1.962 1.00 0.00 N ATOM 417 CA ASP A 26 7.528 -13.051 1.375 1.00 0.00 C ATOM 418 C ASP A 26 8.776 -12.261 1.757 1.00 0.00 C ATOM 419 O ASP A 26 9.727 -12.171 0.980 1.00 0.00 O ATOM 420 CB ASP A 26 7.358 -13.097 -0.137 1.00 0.00 C ATOM 421 CG ASP A 26 8.287 -14.094 -0.800 1.00 0.00 C ATOM 422 OD1 ASP A 26 8.594 -15.129 -0.171 1.00 0.00 O ATOM 423 OD2 ASP A 26 8.709 -13.840 -1.948 1.00 0.00 O ATOM 0 H ASP A 26 6.392 -11.475 2.156 1.00 0.00 H new ATOM 0 HA ASP A 26 7.662 -14.061 1.761 1.00 0.00 H new ATOM 0 HB2 ASP A 26 6.326 -13.355 -0.375 1.00 0.00 H new ATOM 0 HB3 ASP A 26 7.542 -12.105 -0.550 1.00 0.00 H new ATOM 428 N GLU A 27 8.767 -11.691 2.957 1.00 0.00 N ATOM 429 CA GLU A 27 9.900 -10.911 3.441 1.00 0.00 C ATOM 430 C GLU A 27 10.779 -11.745 4.367 1.00 0.00 C ATOM 431 O GLU A 27 11.392 -11.220 5.297 1.00 0.00 O ATOM 432 CB GLU A 27 9.410 -9.660 4.173 1.00 0.00 C ATOM 433 CG GLU A 27 9.219 -8.458 3.263 1.00 0.00 C ATOM 434 CD GLU A 27 10.499 -7.671 3.060 1.00 0.00 C ATOM 435 OE1 GLU A 27 11.574 -8.301 2.966 1.00 0.00 O ATOM 436 OE2 GLU A 27 10.426 -6.426 2.994 1.00 0.00 O ATOM 0 H GLU A 27 7.988 -11.754 3.612 1.00 0.00 H new ATOM 0 HA GLU A 27 10.495 -10.609 2.579 1.00 0.00 H new ATOM 0 HB2 GLU A 27 8.465 -9.885 4.667 1.00 0.00 H new ATOM 0 HB3 GLU A 27 10.125 -9.403 4.955 1.00 0.00 H new ATOM 0 HG2 GLU A 27 8.847 -8.795 2.296 1.00 0.00 H new ATOM 0 HG3 GLU A 27 8.458 -7.803 3.687 1.00 0.00 H new