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 -38:sc= 0.0276 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 -15.291 13.642 -2.712 1.00 0.00 N ATOM 55 CA LEU A 4 -14.381 13.042 -1.746 1.00 0.00 C ATOM 56 C LEU A 4 -13.933 11.647 -2.178 1.00 0.00 C ATOM 57 O LEU A 4 -12.907 11.150 -1.714 1.00 0.00 O ATOM 58 CB LEU A 4 -15.027 12.985 -0.361 1.00 0.00 C ATOM 59 CG LEU A 4 -14.935 14.278 0.451 1.00 0.00 C ATOM 60 CD1 LEU A 4 -15.990 15.272 -0.008 1.00 0.00 C ATOM 61 CD2 LEU A 4 -15.085 13.985 1.936 1.00 0.00 C ATOM 0 HA LEU A 4 -13.495 13.675 -1.698 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -16.078 12.722 -0.478 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -14.559 12.182 0.209 1.00 0.00 H new ATOM 0 HG LEU A 4 -13.953 14.721 0.286 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -15.910 16.186 0.581 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -15.837 15.505 -1.062 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -16.981 14.839 0.128 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -15.017 14.916 2.499 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -16.054 13.520 2.119 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -14.292 13.309 2.255 1.00 0.00 H new ATOM 73 N MET A 5 -14.701 11.013 -3.061 1.00 0.00 N ATOM 74 CA MET A 5 -14.367 9.673 -3.536 1.00 0.00 C ATOM 75 C MET A 5 -12.931 9.613 -4.049 1.00 0.00 C ATOM 76 O MET A 5 -12.181 8.695 -3.716 1.00 0.00 O ATOM 77 CB MET A 5 -15.334 9.237 -4.638 1.00 0.00 C ATOM 78 CG MET A 5 -16.799 9.381 -4.259 1.00 0.00 C ATOM 79 SD MET A 5 -17.209 8.522 -2.727 1.00 0.00 S ATOM 80 CE MET A 5 -18.359 9.678 -1.987 1.00 0.00 C ATOM 0 H MET A 5 -15.555 11.403 -3.460 1.00 0.00 H new ATOM 0 HA MET A 5 -14.459 8.989 -2.692 1.00 0.00 H new ATOM 0 HB2 MET A 5 -15.140 9.827 -5.534 1.00 0.00 H new ATOM 0 HB3 MET A 5 -15.135 8.196 -4.893 1.00 0.00 H new ATOM 0 HG2 MET A 5 -17.041 10.439 -4.154 1.00 0.00 H new ATOM 0 HG3 MET A 5 -17.419 8.991 -5.066 1.00 0.00 H new ATOM 0 HE1 MET A 5 -18.703 9.286 -1.030 1.00 0.00 H new ATOM 0 HE2 MET A 5 -17.862 10.635 -1.830 1.00 0.00 H new ATOM 0 HE3 MET A 5 -19.213 9.817 -2.650 1.00 0.00 H new ATOM 90 N SER A 6 -12.553 10.597 -4.856 1.00 0.00 N ATOM 91 CA SER A 6 -11.204 10.655 -5.407 1.00 0.00 C ATOM 92 C SER A 6 -10.189 11.021 -4.327 1.00 0.00 C ATOM 93 O SER A 6 -8.989 10.807 -4.493 1.00 0.00 O ATOM 94 CB SER A 6 -11.139 11.669 -6.550 1.00 0.00 C ATOM 95 OG SER A 6 -9.946 11.517 -7.300 1.00 0.00 O ATOM 0 H SER A 6 -13.160 11.365 -5.143 1.00 0.00 H new ATOM 0 HA SER A 6 -10.955 9.667 -5.794 1.00 0.00 H new ATOM 0 HB2 SER A 6 -12.002 11.541 -7.204 1.00 0.00 H new ATOM 0 HB3 SER A 6 -11.192 12.680 -6.147 1.00 0.00 H new ATOM 0 HG SER A 6 -9.204 11.306 -6.695 1.00 0.00 H new ATOM 101 N LEU A 7 -10.679 11.571 -3.218 1.00 0.00 N ATOM 102 CA LEU A 7 -9.815 11.961 -2.110 1.00 0.00 C ATOM 103 C LEU A 7 -9.636 10.809 -1.123 1.00 0.00 C ATOM 104 O LEU A 7 -8.748 10.844 -0.272 1.00 0.00 O ATOM 105 CB LEU A 7 -10.393 13.180 -1.390 1.00 0.00 C ATOM 106 CG LEU A 7 -9.381 13.996 -0.584 1.00 0.00 C ATOM 107 CD1 LEU A 7 -9.781 15.463 -0.555 1.00 0.00 C ATOM 108 CD2 LEU A 7 -9.259 13.446 0.829 1.00 0.00 C ATOM 0 H LEU A 7 -11.670 11.756 -3.064 1.00 0.00 H new ATOM 0 HA LEU A 7 -8.838 12.218 -2.519 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -10.857 13.833 -2.129 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -11.184 12.845 -0.719 1.00 0.00 H new ATOM 0 HG LEU A 7 -8.408 13.916 -1.069 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -9.050 16.028 0.023 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -9.817 15.851 -1.573 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -10.764 15.563 -0.094 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -8.535 14.038 1.389 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -10.229 13.496 1.324 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -8.926 12.409 0.788 1.00 0.00 H new ATOM 120 N VAL A 8 -10.485 9.791 -1.240 1.00 0.00 N ATOM 121 CA VAL A 8 -10.417 8.634 -0.357 1.00 0.00 C ATOM 122 C VAL A 8 -9.593 7.514 -0.986 1.00 0.00 C ATOM 123 O VAL A 8 -8.554 7.122 -0.457 1.00 0.00 O ATOM 124 CB VAL A 8 -11.823 8.095 -0.027 1.00 0.00 C ATOM 125 CG1 VAL A 8 -11.747 7.012 1.040 1.00 0.00 C ATOM 126 CG2 VAL A 8 -12.744 9.225 0.412 1.00 0.00 C ATOM 0 H VAL A 8 -11.227 9.746 -1.938 1.00 0.00 H new ATOM 0 HA VAL A 8 -9.937 8.966 0.564 1.00 0.00 H new ATOM 0 HB VAL A 8 -12.240 7.651 -0.931 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -12.750 6.645 1.258 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -11.130 6.189 0.680 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -11.307 7.425 1.947 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -13.731 8.822 0.640 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -12.334 9.704 1.301 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -12.828 9.958 -0.390 1.00 0.00 H new ATOM 136 N ILE A 9 -10.069 7.002 -2.117 1.00 0.00 N ATOM 137 CA ILE A 9 -9.386 5.925 -2.823 1.00 0.00 C ATOM 138 C ILE A 9 -7.968 6.326 -3.232 1.00 0.00 C ATOM 139 O ILE A 9 -7.117 5.469 -3.471 1.00 0.00 O ATOM 140 CB ILE A 9 -10.181 5.495 -4.076 1.00 0.00 C ATOM 141 CG1 ILE A 9 -9.755 4.095 -4.516 1.00 0.00 C ATOM 142 CG2 ILE A 9 -9.999 6.496 -5.210 1.00 0.00 C ATOM 143 CD1 ILE A 9 -10.163 3.015 -3.539 1.00 0.00 C ATOM 0 H ILE A 9 -10.929 7.318 -2.565 1.00 0.00 H new ATOM 0 HA ILE A 9 -9.321 5.084 -2.132 1.00 0.00 H new ATOM 0 HB ILE A 9 -11.240 5.473 -3.819 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -10.192 3.879 -5.491 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -8.672 4.074 -4.640 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -10.569 6.169 -6.079 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -10.354 7.476 -4.891 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -8.943 6.561 -5.472 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -9.831 2.045 -3.909 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -9.704 3.209 -2.569 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -11.248 3.011 -3.433 1.00 0.00 H new ATOM 155 N ALA A 10 -7.722 7.630 -3.321 1.00 0.00 N ATOM 156 CA ALA A 10 -6.411 8.137 -3.712 1.00 0.00 C ATOM 157 C ALA A 10 -5.354 7.858 -2.643 1.00 0.00 C ATOM 158 O ALA A 10 -4.389 7.135 -2.891 1.00 0.00 O ATOM 159 CB ALA A 10 -6.488 9.628 -4.004 1.00 0.00 C ATOM 0 H ALA A 10 -8.413 8.354 -3.128 1.00 0.00 H new ATOM 0 HA ALA A 10 -6.110 7.611 -4.618 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -5.503 9.993 -4.295 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -7.194 9.804 -4.816 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -6.822 10.157 -3.111 1.00 0.00 H new ATOM 165 N PRO A 11 -5.515 8.434 -1.438 1.00 0.00 N ATOM 166 CA PRO A 11 -4.561 8.245 -0.338 1.00 0.00 C ATOM 167 C PRO A 11 -4.469 6.791 0.114 1.00 0.00 C ATOM 168 O PRO A 11 -3.375 6.251 0.278 1.00 0.00 O ATOM 169 CB PRO A 11 -5.123 9.121 0.787 1.00 0.00 C ATOM 170 CG PRO A 11 -6.560 9.311 0.447 1.00 0.00 C ATOM 171 CD PRO A 11 -6.630 9.315 -1.052 1.00 0.00 C ATOM 0 HA PRO A 11 -3.547 8.513 -0.636 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -5.008 8.639 1.758 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -4.601 10.076 0.842 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -7.170 8.510 0.864 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -6.938 10.247 0.858 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -7.587 8.937 -1.412 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -6.511 10.319 -1.459 1.00 0.00 H new ATOM 179 N ILE A 12 -5.623 6.163 0.316 1.00 0.00 N ATOM 180 CA ILE A 12 -5.671 4.770 0.752 1.00 0.00 C ATOM 181 C ILE A 12 -4.838 3.873 -0.155 1.00 0.00 C ATOM 182 O ILE A 12 -4.362 2.818 0.265 1.00 0.00 O ATOM 183 CB ILE A 12 -7.118 4.245 0.790 1.00 0.00 C ATOM 184 CG1 ILE A 12 -7.805 4.491 -0.550 1.00 0.00 C ATOM 185 CG2 ILE A 12 -7.894 4.905 1.919 1.00 0.00 C ATOM 186 CD1 ILE A 12 -7.713 3.321 -1.507 1.00 0.00 C ATOM 0 H ILE A 12 -6.537 6.596 0.185 1.00 0.00 H new ATOM 0 HA ILE A 12 -5.254 4.742 1.759 1.00 0.00 H new ATOM 0 HB ILE A 12 -7.094 3.171 0.974 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -8.855 4.722 -0.372 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -7.361 5.369 -1.020 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -8.915 4.522 1.931 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -7.412 4.682 2.871 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -7.913 5.984 1.765 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -8.224 3.571 -2.437 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -6.666 3.103 -1.716 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -8.183 2.446 -1.058 1.00 0.00 H new ATOM 198 N PHE A 13 -4.662 4.301 -1.396 1.00 0.00 N ATOM 199 CA PHE A 13 -3.880 3.541 -2.362 1.00 0.00 C ATOM 200 C PHE A 13 -2.415 3.499 -1.946 1.00 0.00 C ATOM 201 O PHE A 13 -1.897 2.449 -1.566 1.00 0.00 O ATOM 202 CB PHE A 13 -4.012 4.155 -3.757 1.00 0.00 C ATOM 203 CG PHE A 13 -4.104 3.135 -4.856 1.00 0.00 C ATOM 204 CD1 PHE A 13 -5.253 2.377 -5.021 1.00 0.00 C ATOM 205 CD2 PHE A 13 -3.042 2.934 -5.723 1.00 0.00 C ATOM 206 CE1 PHE A 13 -5.340 1.438 -6.031 1.00 0.00 C ATOM 207 CE2 PHE A 13 -3.124 1.996 -6.735 1.00 0.00 C ATOM 208 CZ PHE A 13 -4.275 1.247 -6.889 1.00 0.00 C ATOM 0 H PHE A 13 -5.050 5.172 -1.759 1.00 0.00 H new ATOM 0 HA PHE A 13 -4.265 2.522 -2.390 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -4.899 4.787 -3.784 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -3.154 4.801 -3.943 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.089 2.522 -4.353 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -2.140 3.517 -5.607 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -6.241 0.854 -6.149 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -2.289 1.849 -7.405 1.00 0.00 H new ATOM 0 HZ PHE A 13 -4.342 0.514 -7.679 1.00 0.00 H new ATOM 218 N VAL A 14 -1.754 4.650 -2.015 1.00 0.00 N ATOM 219 CA VAL A 14 -0.347 4.751 -1.642 1.00 0.00 C ATOM 220 C VAL A 14 -0.093 4.155 -0.260 1.00 0.00 C ATOM 221 O VAL A 14 1.016 3.714 0.039 1.00 0.00 O ATOM 222 CB VAL A 14 0.131 6.215 -1.650 1.00 0.00 C ATOM 223 CG1 VAL A 14 1.639 6.286 -1.464 1.00 0.00 C ATOM 224 CG2 VAL A 14 -0.287 6.907 -2.939 1.00 0.00 C ATOM 0 H VAL A 14 -2.171 5.527 -2.326 1.00 0.00 H new ATOM 0 HA VAL A 14 0.215 4.185 -2.385 1.00 0.00 H new ATOM 0 HB VAL A 14 -0.340 6.735 -0.816 1.00 0.00 H new ATOM 0 HG11 VAL A 14 1.958 7.328 -1.472 1.00 0.00 H new ATOM 0 HG12 VAL A 14 1.910 5.831 -0.511 1.00 0.00 H new ATOM 0 HG13 VAL A 14 2.131 5.749 -2.275 1.00 0.00 H new ATOM 0 HG21 VAL A 14 0.060 7.940 -2.926 1.00 0.00 H new ATOM 0 HG22 VAL A 14 0.153 6.387 -3.790 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -1.373 6.890 -3.025 1.00 0.00 H new ATOM 234 N GLY A 15 -1.125 4.144 0.579 1.00 0.00 N ATOM 235 CA GLY A 15 -0.986 3.600 1.917 1.00 0.00 C ATOM 236 C GLY A 15 -1.054 2.085 1.940 1.00 0.00 C ATOM 237 O GLY A 15 -0.366 1.439 2.730 1.00 0.00 O ATOM 0 H GLY A 15 -2.054 4.502 0.356 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -0.035 3.924 2.340 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -1.773 4.005 2.554 1.00 0.00 H new ATOM 241 N LEU A 16 -1.886 1.516 1.073 1.00 0.00 N ATOM 242 CA LEU A 16 -2.041 0.067 1.001 1.00 0.00 C ATOM 243 C LEU A 16 -0.884 -0.568 0.236 1.00 0.00 C ATOM 244 O LEU A 16 -0.497 -1.704 0.510 1.00 0.00 O ATOM 245 CB LEU A 16 -3.370 -0.294 0.335 1.00 0.00 C ATOM 246 CG LEU A 16 -4.525 -0.571 1.299 1.00 0.00 C ATOM 247 CD1 LEU A 16 -4.307 -1.888 2.028 1.00 0.00 C ATOM 248 CD2 LEU A 16 -4.680 0.573 2.293 1.00 0.00 C ATOM 0 H LEU A 16 -2.463 2.036 0.411 1.00 0.00 H new ATOM 0 HA LEU A 16 -2.036 -0.324 2.019 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -3.659 0.521 -0.329 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.219 -1.175 -0.289 1.00 0.00 H new ATOM 0 HG LEU A 16 -5.445 -0.647 0.720 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.138 -2.069 2.709 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -4.249 -2.700 1.303 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -3.377 -1.841 2.595 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -5.507 0.357 2.970 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -3.760 0.683 2.867 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -4.884 1.498 1.754 1.00 0.00 H new ATOM 260 N VAL A 17 -0.330 0.173 -0.719 1.00 0.00 N ATOM 261 CA VAL A 17 0.789 -0.325 -1.514 1.00 0.00 C ATOM 262 C VAL A 17 2.059 -0.339 -0.687 1.00 0.00 C ATOM 263 O VAL A 17 2.781 -1.335 -0.645 1.00 0.00 O ATOM 264 CB VAL A 17 1.056 0.538 -2.764 1.00 0.00 C ATOM 265 CG1 VAL A 17 1.713 -0.299 -3.852 1.00 0.00 C ATOM 266 CG2 VAL A 17 -0.224 1.184 -3.281 1.00 0.00 C ATOM 0 H VAL A 17 -0.635 1.116 -0.961 1.00 0.00 H new ATOM 0 HA VAL A 17 0.513 -1.331 -1.830 1.00 0.00 H new ATOM 0 HB VAL A 17 1.736 1.341 -2.479 1.00 0.00 H new ATOM 0 HG11 VAL A 17 1.896 0.322 -4.729 1.00 0.00 H new ATOM 0 HG12 VAL A 17 2.659 -0.695 -3.484 1.00 0.00 H new ATOM 0 HG13 VAL A 17 1.055 -1.124 -4.123 1.00 0.00 H new ATOM 0 HG21 VAL A 17 0.002 1.785 -4.162 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -0.942 0.408 -3.545 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -0.648 1.822 -2.506 1.00 0.00 H new ATOM 276 N LEU A 18 2.331 0.787 -0.038 1.00 0.00 N ATOM 277 CA LEU A 18 3.517 0.926 0.783 1.00 0.00 C ATOM 278 C LEU A 18 3.641 -0.241 1.761 1.00 0.00 C ATOM 279 O LEU A 18 4.745 -0.671 2.097 1.00 0.00 O ATOM 280 CB LEU A 18 3.473 2.265 1.524 1.00 0.00 C ATOM 281 CG LEU A 18 3.134 2.186 3.010 1.00 0.00 C ATOM 282 CD1 LEU A 18 4.376 1.837 3.810 1.00 0.00 C ATOM 283 CD2 LEU A 18 2.532 3.498 3.482 1.00 0.00 C ATOM 0 H LEU A 18 1.740 1.618 -0.068 1.00 0.00 H new ATOM 0 HA LEU A 18 4.398 0.909 0.142 1.00 0.00 H new ATOM 0 HB2 LEU A 18 4.443 2.751 1.416 1.00 0.00 H new ATOM 0 HB3 LEU A 18 2.739 2.906 1.036 1.00 0.00 H new ATOM 0 HG LEU A 18 2.396 1.400 3.166 1.00 0.00 H new ATOM 0 HD11 LEU A 18 4.123 1.783 4.869 1.00 0.00 H new ATOM 0 HD12 LEU A 18 4.763 0.873 3.480 1.00 0.00 H new ATOM 0 HD13 LEU A 18 5.135 2.604 3.657 1.00 0.00 H new ATOM 0 HD21 LEU A 18 2.295 3.428 4.544 1.00 0.00 H new ATOM 0 HD22 LEU A 18 3.247 4.305 3.322 1.00 0.00 H new ATOM 0 HD23 LEU A 18 1.621 3.704 2.919 1.00 0.00 H new ATOM 295 N GLU A 19 2.497 -0.749 2.207 1.00 0.00 N ATOM 296 CA GLU A 19 2.466 -1.869 3.139 1.00 0.00 C ATOM 297 C GLU A 19 2.829 -3.167 2.427 1.00 0.00 C ATOM 298 O GLU A 19 3.565 -3.997 2.961 1.00 0.00 O ATOM 299 CB GLU A 19 1.079 -1.991 3.774 1.00 0.00 C ATOM 300 CG GLU A 19 0.927 -1.194 5.059 1.00 0.00 C ATOM 301 CD GLU A 19 -0.523 -0.925 5.410 1.00 0.00 C ATOM 302 OE1 GLU A 19 -1.058 0.114 4.968 1.00 0.00 O ATOM 303 OE2 GLU A 19 -1.124 -1.753 6.126 1.00 0.00 O ATOM 0 H GLU A 19 1.577 -0.401 1.937 1.00 0.00 H new ATOM 0 HA GLU A 19 3.200 -1.684 3.924 1.00 0.00 H new ATOM 0 HB2 GLU A 19 0.329 -1.656 3.057 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.874 -3.041 3.981 1.00 0.00 H new ATOM 0 HG2 GLU A 19 1.400 -1.737 5.877 1.00 0.00 H new ATOM 0 HG3 GLU A 19 1.455 -0.246 4.959 1.00 0.00 H new ATOM 310 N MET A 20 2.303 -3.335 1.217 1.00 0.00 N ATOM 311 CA MET A 20 2.560 -4.522 0.422 1.00 0.00 C ATOM 312 C MET A 20 4.052 -4.804 0.301 1.00 0.00 C ATOM 313 O MET A 20 4.461 -5.954 0.151 1.00 0.00 O ATOM 314 CB MET A 20 1.954 -4.351 -0.967 1.00 0.00 C ATOM 315 CG MET A 20 1.762 -5.662 -1.694 1.00 0.00 C ATOM 316 SD MET A 20 1.454 -5.445 -3.457 1.00 0.00 S ATOM 317 CE MET A 20 0.513 -6.925 -3.820 1.00 0.00 C ATOM 0 H MET A 20 1.691 -2.655 0.766 1.00 0.00 H new ATOM 0 HA MET A 20 2.098 -5.371 0.926 1.00 0.00 H new ATOM 0 HB2 MET A 20 0.992 -3.847 -0.878 1.00 0.00 H new ATOM 0 HB3 MET A 20 2.599 -3.704 -1.561 1.00 0.00 H new ATOM 0 HG2 MET A 20 2.649 -6.281 -1.558 1.00 0.00 H new ATOM 0 HG3 MET A 20 0.926 -6.201 -1.247 1.00 0.00 H new ATOM 0 HE1 MET A 20 0.247 -6.937 -4.877 1.00 0.00 H new ATOM 0 HE2 MET A 20 1.114 -7.804 -3.587 1.00 0.00 H new ATOM 0 HE3 MET A 20 -0.395 -6.936 -3.217 1.00 0.00 H new ATOM 327 N ILE A 21 4.862 -3.754 0.370 1.00 0.00 N ATOM 328 CA ILE A 21 6.303 -3.905 0.273 1.00 0.00 C ATOM 329 C ILE A 21 6.954 -3.671 1.630 1.00 0.00 C ATOM 330 O ILE A 21 7.910 -4.356 1.994 1.00 0.00 O ATOM 331 CB ILE A 21 6.903 -2.955 -0.792 1.00 0.00 C ATOM 332 CG1 ILE A 21 8.432 -2.904 -0.675 1.00 0.00 C ATOM 333 CG2 ILE A 21 6.294 -1.562 -0.681 1.00 0.00 C ATOM 334 CD1 ILE A 21 8.924 -2.096 0.506 1.00 0.00 C ATOM 0 H ILE A 21 4.544 -2.793 0.492 1.00 0.00 H new ATOM 0 HA ILE A 21 6.511 -4.927 -0.043 1.00 0.00 H new ATOM 0 HB ILE A 21 6.656 -3.348 -1.778 1.00 0.00 H new ATOM 0 HG12 ILE A 21 8.816 -3.921 -0.593 1.00 0.00 H new ATOM 0 HG13 ILE A 21 8.844 -2.480 -1.591 1.00 0.00 H new ATOM 0 HG21 ILE A 21 6.731 -0.912 -1.439 1.00 0.00 H new ATOM 0 HG22 ILE A 21 5.216 -1.623 -0.833 1.00 0.00 H new ATOM 0 HG23 ILE A 21 6.499 -1.153 0.309 1.00 0.00 H new ATOM 0 HD11 ILE A 21 10.014 -2.105 0.524 1.00 0.00 H new ATOM 0 HD12 ILE A 21 8.571 -1.069 0.416 1.00 0.00 H new ATOM 0 HD13 ILE A 21 8.542 -2.532 1.429 1.00 0.00 H new ATOM 346 N SER A 22 6.431 -2.707 2.380 1.00 0.00 N ATOM 347 CA SER A 22 6.969 -2.402 3.699 1.00 0.00 C ATOM 348 C SER A 22 6.951 -3.647 4.576 1.00 0.00 C ATOM 349 O SER A 22 7.773 -3.798 5.479 1.00 0.00 O ATOM 350 CB SER A 22 6.167 -1.279 4.359 1.00 0.00 C ATOM 351 OG SER A 22 6.636 -1.020 5.671 1.00 0.00 O ATOM 0 H SER A 22 5.640 -2.127 2.099 1.00 0.00 H new ATOM 0 HA SER A 22 8.000 -2.069 3.583 1.00 0.00 H new ATOM 0 HB2 SER A 22 6.241 -0.373 3.758 1.00 0.00 H new ATOM 0 HB3 SER A 22 5.113 -1.553 4.394 1.00 0.00 H new ATOM 0 HG SER A 22 6.108 -0.297 6.070 1.00 0.00 H new ATOM 357 N ARG A 23 6.012 -4.542 4.289 1.00 0.00 N ATOM 358 CA ARG A 23 5.888 -5.785 5.033 1.00 0.00 C ATOM 359 C ARG A 23 6.859 -6.826 4.481 1.00 0.00 C ATOM 360 O ARG A 23 7.345 -7.687 5.214 1.00 0.00 O ATOM 361 CB ARG A 23 4.447 -6.298 4.963 1.00 0.00 C ATOM 362 CG ARG A 23 4.258 -7.684 5.554 1.00 0.00 C ATOM 363 CD ARG A 23 4.595 -8.764 4.541 1.00 0.00 C ATOM 364 NE ARG A 23 3.714 -9.924 4.661 1.00 0.00 N ATOM 365 CZ ARG A 23 3.677 -10.722 5.726 1.00 0.00 C ATOM 366 NH1 ARG A 23 4.469 -10.492 6.766 1.00 0.00 N ATOM 367 NH2 ARG A 23 2.844 -11.754 5.752 1.00 0.00 N ATOM 0 H ARG A 23 5.325 -4.427 3.544 1.00 0.00 H new ATOM 0 HA ARG A 23 6.138 -5.601 6.078 1.00 0.00 H new ATOM 0 HB2 ARG A 23 3.797 -5.598 5.488 1.00 0.00 H new ATOM 0 HB3 ARG A 23 4.127 -6.311 3.921 1.00 0.00 H new ATOM 0 HG2 ARG A 23 4.892 -7.797 6.434 1.00 0.00 H new ATOM 0 HG3 ARG A 23 3.227 -7.803 5.887 1.00 0.00 H new ATOM 0 HD2 ARG A 23 4.518 -8.353 3.534 1.00 0.00 H new ATOM 0 HD3 ARG A 23 5.629 -9.079 4.678 1.00 0.00 H new ATOM 0 HE ARG A 23 3.090 -10.135 3.882 1.00 0.00 H new ATOM 0 HH11 ARG A 23 5.111 -9.700 6.753 1.00 0.00 H new ATOM 0 HH12 ARG A 23 4.435 -11.108 7.579 1.00 0.00 H new ATOM 0 HH21 ARG A 23 2.232 -11.936 4.956 1.00 0.00 H new ATOM 0 HH22 ARG A 23 2.815 -12.366 6.568 1.00 0.00 H new ATOM 381 N VAL A 24 7.152 -6.727 3.185 1.00 0.00 N ATOM 382 CA VAL A 24 8.083 -7.647 2.539 1.00 0.00 C ATOM 383 C VAL A 24 9.453 -7.533 3.177 1.00 0.00 C ATOM 384 O VAL A 24 10.187 -8.515 3.290 1.00 0.00 O ATOM 385 CB VAL A 24 8.202 -7.370 1.031 1.00 0.00 C ATOM 386 CG1 VAL A 24 9.093 -8.406 0.363 1.00 0.00 C ATOM 387 CG2 VAL A 24 6.827 -7.344 0.387 1.00 0.00 C ATOM 0 H VAL A 24 6.758 -6.020 2.564 1.00 0.00 H new ATOM 0 HA VAL A 24 7.692 -8.656 2.672 1.00 0.00 H new ATOM 0 HB VAL A 24 8.662 -6.391 0.895 1.00 0.00 H new ATOM 0 HG11 VAL A 24 9.164 -8.192 -0.703 1.00 0.00 H new ATOM 0 HG12 VAL A 24 10.088 -8.371 0.807 1.00 0.00 H new ATOM 0 HG13 VAL A 24 8.667 -9.399 0.506 1.00 0.00 H new ATOM 0 HG21 VAL A 24 6.929 -7.147 -0.680 1.00 0.00 H new ATOM 0 HG22 VAL A 24 6.339 -8.307 0.533 1.00 0.00 H new ATOM 0 HG23 VAL A 24 6.225 -6.559 0.845 1.00 0.00 H new ATOM 397 N LEU A 25 9.784 -6.323 3.608 1.00 0.00 N ATOM 398 CA LEU A 25 11.059 -6.068 4.255 1.00 0.00 C ATOM 399 C LEU A 25 11.222 -6.913 5.511 1.00 0.00 C ATOM 400 O LEU A 25 12.312 -6.991 6.077 1.00 0.00 O ATOM 401 CB LEU A 25 11.189 -4.585 4.602 1.00 0.00 C ATOM 402 CG LEU A 25 11.599 -3.681 3.438 1.00 0.00 C ATOM 403 CD1 LEU A 25 10.908 -2.330 3.542 1.00 0.00 C ATOM 404 CD2 LEU A 25 13.110 -3.508 3.406 1.00 0.00 C ATOM 0 H LEU A 25 9.184 -5.503 3.520 1.00 0.00 H new ATOM 0 HA LEU A 25 11.849 -6.344 3.556 1.00 0.00 H new ATOM 0 HB2 LEU A 25 10.235 -4.235 4.996 1.00 0.00 H new ATOM 0 HB3 LEU A 25 11.922 -4.477 5.401 1.00 0.00 H new ATOM 0 HG LEU A 25 11.287 -4.154 2.507 1.00 0.00 H new ATOM 0 HD11 LEU A 25 11.212 -1.701 2.706 1.00 0.00 H new ATOM 0 HD12 LEU A 25 9.827 -2.471 3.516 1.00 0.00 H new ATOM 0 HD13 LEU A 25 11.189 -1.849 4.479 1.00 0.00 H new ATOM 0 HD21 LEU A 25 13.385 -2.862 2.572 1.00 0.00 H new ATOM 0 HD22 LEU A 25 13.444 -3.056 4.340 1.00 0.00 H new ATOM 0 HD23 LEU A 25 13.585 -4.481 3.283 1.00 0.00 H new ATOM 416 N ASP A 26 10.137 -7.535 5.954 1.00 0.00 N ATOM 417 CA ASP A 26 10.178 -8.354 7.148 1.00 0.00 C ATOM 418 C ASP A 26 9.109 -9.442 7.114 1.00 0.00 C ATOM 419 O ASP A 26 8.647 -9.903 8.157 1.00 0.00 O ATOM 420 CB ASP A 26 9.991 -7.454 8.358 1.00 0.00 C ATOM 421 CG ASP A 26 10.567 -8.052 9.627 1.00 0.00 C ATOM 422 OD1 ASP A 26 10.035 -9.080 10.093 1.00 0.00 O ATOM 423 OD2 ASP A 26 11.551 -7.491 10.153 1.00 0.00 O ATOM 0 H ASP A 26 9.223 -7.486 5.503 1.00 0.00 H new ATOM 0 HA ASP A 26 11.143 -8.858 7.205 1.00 0.00 H new ATOM 0 HB2 ASP A 26 10.466 -6.492 8.167 1.00 0.00 H new ATOM 0 HB3 ASP A 26 8.928 -7.262 8.502 1.00 0.00 H new ATOM 428 N GLU A 27 8.722 -9.849 5.909 1.00 0.00 N ATOM 429 CA GLU A 27 7.709 -10.885 5.742 1.00 0.00 C ATOM 430 C GLU A 27 8.175 -12.204 6.350 1.00 0.00 C ATOM 431 O GLU A 27 7.409 -12.892 7.025 1.00 0.00 O ATOM 432 CB GLU A 27 7.388 -11.079 4.260 1.00 0.00 C ATOM 433 CG GLU A 27 8.566 -11.588 3.448 1.00 0.00 C ATOM 434 CD GLU A 27 8.245 -11.719 1.972 1.00 0.00 C ATOM 435 OE1 GLU A 27 7.275 -11.079 1.516 1.00 0.00 O ATOM 436 OE2 GLU A 27 8.964 -12.463 1.272 1.00 0.00 O ATOM 0 H GLU A 27 9.094 -9.478 5.035 1.00 0.00 H new ATOM 0 HA GLU A 27 6.807 -10.564 6.263 1.00 0.00 H new ATOM 0 HB2 GLU A 27 6.560 -11.781 4.164 1.00 0.00 H new ATOM 0 HB3 GLU A 27 7.051 -10.130 3.842 1.00 0.00 H new ATOM 0 HG2 GLU A 27 9.409 -10.909 3.574 1.00 0.00 H new ATOM 0 HG3 GLU A 27 8.877 -12.558 3.836 1.00 0.00 H new