USER MOD reduce.3.24.130724 H: found=0, std=0, add=276, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 275 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 13 HIS : no HE2:sc= -1.91 K(o=-1.9,f=-3.4!) USER MOD Single : A 14 ASN : amide:sc= 0.168 X(o=0.17,f=0) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 61:sc= 0.635 USER MOD Single : A 36 LYS NZ :NH3+ -156:sc= -0.132 (180deg=-1.02) USER MOD Single : A 37 HIS : no HD1:sc= -0.602 K(o=-0.6,f=-1.3!) USER MOD ----------------------------------------------------------------- ATOM 45 N ALA A 5 9.204 5.022 -0.381 1.00 0.00 N ATOM 46 CA ALA A 5 9.265 4.250 0.895 1.00 0.00 C ATOM 47 C ALA A 5 8.304 3.059 0.822 1.00 0.00 C ATOM 48 O ALA A 5 8.688 1.926 1.038 1.00 0.00 O ATOM 49 CB ALA A 5 8.868 5.160 2.059 1.00 0.00 C ATOM 0 HA ALA A 5 10.280 3.884 1.050 1.00 0.00 H new ATOM 0 HB1 ALA A 5 8.912 4.598 2.992 1.00 0.00 H new ATOM 0 HB2 ALA A 5 9.555 6.004 2.112 1.00 0.00 H new ATOM 0 HB3 ALA A 5 7.853 5.527 1.904 1.00 0.00 H new ATOM 55 N ILE A 6 7.056 3.302 0.514 1.00 0.00 N ATOM 56 CA ILE A 6 6.082 2.176 0.422 1.00 0.00 C ATOM 57 C ILE A 6 6.406 1.352 -0.820 1.00 0.00 C ATOM 58 O ILE A 6 6.244 0.148 -0.836 1.00 0.00 O ATOM 59 CB ILE A 6 4.651 2.724 0.341 1.00 0.00 C ATOM 60 CG1 ILE A 6 3.660 1.554 0.357 1.00 0.00 C ATOM 61 CG2 ILE A 6 4.467 3.547 -0.943 1.00 0.00 C ATOM 62 CD1 ILE A 6 2.230 2.092 0.421 1.00 0.00 C ATOM 0 H ILE A 6 6.672 4.227 0.323 1.00 0.00 H new ATOM 0 HA ILE A 6 6.156 1.546 1.309 1.00 0.00 H new ATOM 0 HB ILE A 6 4.466 3.372 1.198 1.00 0.00 H new ATOM 0 HG12 ILE A 6 3.789 0.943 -0.536 1.00 0.00 H new ATOM 0 HG13 ILE A 6 3.856 0.911 1.215 1.00 0.00 H new ATOM 0 HG21 ILE A 6 3.447 3.929 -0.987 1.00 0.00 H new ATOM 0 HG22 ILE A 6 5.168 4.382 -0.944 1.00 0.00 H new ATOM 0 HG23 ILE A 6 4.655 2.915 -1.811 1.00 0.00 H new ATOM 0 HD11 ILE A 6 1.528 1.258 0.432 1.00 0.00 H new ATOM 0 HD12 ILE A 6 2.104 2.685 1.327 1.00 0.00 H new ATOM 0 HD13 ILE A 6 2.037 2.717 -0.451 1.00 0.00 H new ATOM 74 N ARG A 7 6.892 1.985 -1.858 1.00 0.00 N ATOM 75 CA ARG A 7 7.258 1.223 -3.086 1.00 0.00 C ATOM 76 C ARG A 7 8.245 0.132 -2.676 1.00 0.00 C ATOM 77 O ARG A 7 8.205 -0.982 -3.159 1.00 0.00 O ATOM 78 CB ARG A 7 7.912 2.161 -4.104 1.00 0.00 C ATOM 79 CG ARG A 7 8.168 1.402 -5.407 1.00 0.00 C ATOM 80 CD ARG A 7 8.717 2.366 -6.461 1.00 0.00 C ATOM 81 NE ARG A 7 8.930 1.627 -7.743 1.00 0.00 N ATOM 82 CZ ARG A 7 9.126 2.282 -8.859 1.00 0.00 C ATOM 83 NH1 ARG A 7 9.137 3.588 -8.863 1.00 0.00 N ATOM 84 NH2 ARG A 7 9.311 1.627 -9.973 1.00 0.00 N ATOM 0 H ARG A 7 7.050 2.992 -1.906 1.00 0.00 H new ATOM 0 HA ARG A 7 6.371 0.784 -3.544 1.00 0.00 H new ATOM 0 HB2 ARG A 7 7.266 3.019 -4.291 1.00 0.00 H new ATOM 0 HB3 ARG A 7 8.850 2.549 -3.707 1.00 0.00 H new ATOM 0 HG2 ARG A 7 8.877 0.592 -5.235 1.00 0.00 H new ATOM 0 HG3 ARG A 7 7.244 0.946 -5.762 1.00 0.00 H new ATOM 0 HD2 ARG A 7 8.021 3.190 -6.614 1.00 0.00 H new ATOM 0 HD3 ARG A 7 9.656 2.801 -6.119 1.00 0.00 H new ATOM 0 HE ARG A 7 8.923 0.607 -7.748 1.00 0.00 H new ATOM 0 HH11 ARG A 7 8.992 4.102 -7.994 1.00 0.00 H new ATOM 0 HH12 ARG A 7 9.290 4.094 -9.735 1.00 0.00 H new ATOM 0 HH21 ARG A 7 9.303 0.607 -9.972 1.00 0.00 H new ATOM 0 HH22 ARG A 7 9.464 2.135 -10.844 1.00 0.00 H new ATOM 98 N ARG A 8 9.112 0.453 -1.754 1.00 0.00 N ATOM 99 CA ARG A 8 10.090 -0.557 -1.268 1.00 0.00 C ATOM 100 C ARG A 8 9.320 -1.715 -0.620 1.00 0.00 C ATOM 101 O ARG A 8 9.452 -2.845 -1.019 1.00 0.00 O ATOM 102 CB ARG A 8 11.024 0.082 -0.237 1.00 0.00 C ATOM 103 CG ARG A 8 12.123 -0.913 0.142 1.00 0.00 C ATOM 104 CD ARG A 8 13.126 -0.235 1.078 1.00 0.00 C ATOM 105 NE ARG A 8 14.214 -1.200 1.420 1.00 0.00 N ATOM 106 CZ ARG A 8 15.324 -0.780 1.972 1.00 0.00 C ATOM 107 NH1 ARG A 8 15.490 0.489 2.229 1.00 0.00 N ATOM 108 NH2 ARG A 8 16.267 -1.633 2.264 1.00 0.00 N ATOM 0 H ARG A 8 9.184 1.372 -1.317 1.00 0.00 H new ATOM 0 HA ARG A 8 10.686 -0.927 -2.102 1.00 0.00 H new ATOM 0 HB2 ARG A 8 11.466 0.991 -0.645 1.00 0.00 H new ATOM 0 HB3 ARG A 8 10.460 0.372 0.649 1.00 0.00 H new ATOM 0 HG2 ARG A 8 11.686 -1.785 0.630 1.00 0.00 H new ATOM 0 HG3 ARG A 8 12.630 -1.270 -0.755 1.00 0.00 H new ATOM 0 HD2 ARG A 8 13.546 0.650 0.600 1.00 0.00 H new ATOM 0 HD3 ARG A 8 12.624 0.101 1.985 1.00 0.00 H new ATOM 0 HE ARG A 8 14.091 -2.193 1.222 1.00 0.00 H new ATOM 0 HH11 ARG A 8 14.754 1.156 2.000 1.00 0.00 H new ATOM 0 HH12 ARG A 8 16.356 0.813 2.659 1.00 0.00 H new ATOM 0 HH21 ARG A 8 16.138 -2.624 2.062 1.00 0.00 H new ATOM 0 HH22 ARG A 8 17.133 -1.308 2.694 1.00 0.00 H new ATOM 122 N LEU A 9 8.516 -1.435 0.376 1.00 0.00 N ATOM 123 CA LEU A 9 7.730 -2.517 1.049 1.00 0.00 C ATOM 124 C LEU A 9 6.851 -3.243 0.020 1.00 0.00 C ATOM 125 O LEU A 9 6.942 -4.445 -0.138 1.00 0.00 O ATOM 126 CB LEU A 9 6.852 -1.866 2.160 1.00 0.00 C ATOM 127 CG LEU A 9 6.661 -2.826 3.366 1.00 0.00 C ATOM 128 CD1 LEU A 9 7.845 -2.731 4.342 1.00 0.00 C ATOM 129 CD2 LEU A 9 5.355 -2.502 4.120 1.00 0.00 C ATOM 0 H LEU A 9 8.369 -0.499 0.754 1.00 0.00 H new ATOM 0 HA LEU A 9 8.401 -3.251 1.496 1.00 0.00 H new ATOM 0 HB2 LEU A 9 7.319 -0.941 2.499 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.879 -1.599 1.747 1.00 0.00 H new ATOM 0 HG LEU A 9 6.608 -3.840 2.970 1.00 0.00 H new ATOM 0 HD11 LEU A 9 7.684 -3.414 5.176 1.00 0.00 H new ATOM 0 HD12 LEU A 9 8.766 -3.001 3.825 1.00 0.00 H new ATOM 0 HD13 LEU A 9 7.926 -1.711 4.718 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.241 -3.186 4.961 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.392 -1.477 4.489 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.507 -2.614 3.444 1.00 0.00 H new ATOM 141 N LEU A 10 5.999 -2.535 -0.679 1.00 0.00 N ATOM 142 CA LEU A 10 5.125 -3.208 -1.689 1.00 0.00 C ATOM 143 C LEU A 10 5.993 -4.071 -2.615 1.00 0.00 C ATOM 144 O LEU A 10 5.653 -5.192 -2.941 1.00 0.00 O ATOM 145 CB LEU A 10 4.373 -2.144 -2.512 1.00 0.00 C ATOM 146 CG LEU A 10 3.239 -2.800 -3.354 1.00 0.00 C ATOM 147 CD1 LEU A 10 1.961 -2.983 -2.516 1.00 0.00 C ATOM 148 CD2 LEU A 10 2.906 -1.912 -4.565 1.00 0.00 C ATOM 0 H LEU A 10 5.871 -1.527 -0.595 1.00 0.00 H new ATOM 0 HA LEU A 10 4.398 -3.843 -1.182 1.00 0.00 H new ATOM 0 HB2 LEU A 10 3.950 -1.393 -1.845 1.00 0.00 H new ATOM 0 HB3 LEU A 10 5.070 -1.627 -3.172 1.00 0.00 H new ATOM 0 HG LEU A 10 3.593 -3.777 -3.685 1.00 0.00 H new ATOM 0 HD11 LEU A 10 1.186 -3.443 -3.130 1.00 0.00 H new ATOM 0 HD12 LEU A 10 2.175 -3.624 -1.661 1.00 0.00 H new ATOM 0 HD13 LEU A 10 1.615 -2.011 -2.163 1.00 0.00 H new ATOM 0 HD21 LEU A 10 2.112 -2.377 -5.150 1.00 0.00 H new ATOM 0 HD22 LEU A 10 2.576 -0.933 -4.218 1.00 0.00 H new ATOM 0 HD23 LEU A 10 3.794 -1.796 -5.186 1.00 0.00 H new ATOM 160 N ALA A 11 7.124 -3.557 -3.025 1.00 0.00 N ATOM 161 CA ALA A 11 8.032 -4.342 -3.912 1.00 0.00 C ATOM 162 C ALA A 11 8.761 -5.400 -3.079 1.00 0.00 C ATOM 163 O ALA A 11 9.122 -6.451 -3.573 1.00 0.00 O ATOM 164 CB ALA A 11 9.055 -3.402 -4.552 1.00 0.00 C ATOM 0 H ALA A 11 7.458 -2.624 -2.782 1.00 0.00 H new ATOM 0 HA ALA A 11 7.450 -4.830 -4.694 1.00 0.00 H new ATOM 0 HB1 ALA A 11 9.719 -3.974 -5.200 1.00 0.00 H new ATOM 0 HB2 ALA A 11 8.536 -2.646 -5.141 1.00 0.00 H new ATOM 0 HB3 ALA A 11 9.640 -2.916 -3.772 1.00 0.00 H new ATOM 170 N GLU A 12 8.979 -5.134 -1.819 1.00 0.00 N ATOM 171 CA GLU A 12 9.678 -6.122 -0.956 1.00 0.00 C ATOM 172 C GLU A 12 8.842 -7.409 -0.922 1.00 0.00 C ATOM 173 O GLU A 12 9.247 -8.440 -1.421 1.00 0.00 O ATOM 174 CB GLU A 12 9.809 -5.568 0.468 1.00 0.00 C ATOM 175 CG GLU A 12 10.695 -6.499 1.301 1.00 0.00 C ATOM 176 CD GLU A 12 10.896 -5.903 2.694 1.00 0.00 C ATOM 177 OE1 GLU A 12 9.922 -5.442 3.266 1.00 0.00 O ATOM 178 OE2 GLU A 12 12.021 -5.917 3.167 1.00 0.00 O ATOM 0 H GLU A 12 8.701 -4.271 -1.351 1.00 0.00 H new ATOM 0 HA GLU A 12 10.673 -6.323 -1.352 1.00 0.00 H new ATOM 0 HB2 GLU A 12 10.239 -4.567 0.442 1.00 0.00 H new ATOM 0 HB3 GLU A 12 8.824 -5.480 0.927 1.00 0.00 H new ATOM 0 HG2 GLU A 12 10.234 -7.484 1.379 1.00 0.00 H new ATOM 0 HG3 GLU A 12 11.659 -6.636 0.810 1.00 0.00 H new ATOM 185 N HIS A 13 7.670 -7.349 -0.326 1.00 0.00 N ATOM 186 CA HIS A 13 6.801 -8.552 -0.246 1.00 0.00 C ATOM 187 C HIS A 13 6.475 -9.099 -1.649 1.00 0.00 C ATOM 188 O HIS A 13 6.322 -10.290 -1.821 1.00 0.00 O ATOM 189 CB HIS A 13 5.528 -8.146 0.474 1.00 0.00 C ATOM 190 CG HIS A 13 5.901 -7.491 1.777 1.00 0.00 C ATOM 191 ND1 HIS A 13 6.542 -8.177 2.799 1.00 0.00 N ATOM 192 CD2 HIS A 13 5.756 -6.203 2.230 1.00 0.00 C ATOM 193 CE1 HIS A 13 6.755 -7.302 3.802 1.00 0.00 C ATOM 194 NE2 HIS A 13 6.291 -6.095 3.507 1.00 0.00 N ATOM 0 H HIS A 13 7.284 -6.510 0.108 1.00 0.00 H new ATOM 0 HA HIS A 13 7.314 -9.348 0.294 1.00 0.00 H new ATOM 0 HB2 HIS A 13 4.948 -7.459 -0.142 1.00 0.00 H new ATOM 0 HB3 HIS A 13 4.901 -9.019 0.655 1.00 0.00 H new ATOM 0 HD1 HIS A 13 6.804 -9.163 2.792 1.00 0.00 H new ATOM 0 HD2 HIS A 13 5.296 -5.397 1.678 1.00 0.00 H new ATOM 0 HE1 HIS A 13 7.244 -7.553 4.732 1.00 0.00 H new ATOM 202 N ASN A 14 6.388 -8.243 -2.649 1.00 0.00 N ATOM 203 CA ASN A 14 6.102 -8.688 -4.060 1.00 0.00 C ATOM 204 C ASN A 14 4.596 -8.942 -4.299 1.00 0.00 C ATOM 205 O ASN A 14 4.174 -10.065 -4.496 1.00 0.00 O ATOM 206 CB ASN A 14 6.921 -9.961 -4.408 1.00 0.00 C ATOM 207 CG ASN A 14 7.142 -10.055 -5.924 1.00 0.00 C ATOM 208 OD1 ASN A 14 8.241 -9.862 -6.404 1.00 0.00 O ATOM 209 ND2 ASN A 14 6.133 -10.347 -6.701 1.00 0.00 N ATOM 0 H ASN A 14 6.506 -7.235 -2.544 1.00 0.00 H new ATOM 0 HA ASN A 14 6.406 -7.875 -4.719 1.00 0.00 H new ATOM 0 HB2 ASN A 14 7.882 -9.935 -3.895 1.00 0.00 H new ATOM 0 HB3 ASN A 14 6.395 -10.848 -4.055 1.00 0.00 H new ATOM 0 HD21 ASN A 14 6.269 -10.413 -7.710 1.00 0.00 H new ATOM 0 HD22 ASN A 14 5.210 -10.509 -6.299 1.00 0.00 H new ATOM 216 N LEU A 15 3.793 -7.896 -4.335 1.00 0.00 N ATOM 217 CA LEU A 15 2.319 -8.045 -4.623 1.00 0.00 C ATOM 218 C LEU A 15 1.919 -6.945 -5.610 1.00 0.00 C ATOM 219 O LEU A 15 1.988 -5.771 -5.305 1.00 0.00 O ATOM 220 CB LEU A 15 1.491 -7.887 -3.332 1.00 0.00 C ATOM 221 CG LEU A 15 1.660 -9.126 -2.408 1.00 0.00 C ATOM 222 CD1 LEU A 15 1.315 -8.747 -0.961 1.00 0.00 C ATOM 223 CD2 LEU A 15 0.725 -10.272 -2.845 1.00 0.00 C ATOM 0 H LEU A 15 4.098 -6.936 -4.176 1.00 0.00 H new ATOM 0 HA LEU A 15 2.127 -9.035 -5.036 1.00 0.00 H new ATOM 0 HB2 LEU A 15 1.805 -6.988 -2.802 1.00 0.00 H new ATOM 0 HB3 LEU A 15 0.438 -7.757 -3.584 1.00 0.00 H new ATOM 0 HG LEU A 15 2.696 -9.457 -2.480 1.00 0.00 H new ATOM 0 HD11 LEU A 15 1.435 -9.619 -0.318 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.981 -7.953 -0.624 1.00 0.00 H new ATOM 0 HD13 LEU A 15 0.283 -8.400 -0.912 1.00 0.00 H new ATOM 0 HD21 LEU A 15 0.863 -11.127 -2.183 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -0.311 -9.936 -2.794 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.961 -10.564 -3.868 1.00 0.00 H new ATOM 235 N ASP A 16 1.503 -7.312 -6.792 1.00 0.00 N ATOM 236 CA ASP A 16 1.102 -6.282 -7.794 1.00 0.00 C ATOM 237 C ASP A 16 0.012 -5.385 -7.199 1.00 0.00 C ATOM 238 O ASP A 16 -0.952 -5.858 -6.630 1.00 0.00 O ATOM 239 CB ASP A 16 0.573 -6.974 -9.053 1.00 0.00 C ATOM 240 CG ASP A 16 1.707 -7.753 -9.722 1.00 0.00 C ATOM 241 OD1 ASP A 16 2.814 -7.242 -9.750 1.00 0.00 O ATOM 242 OD2 ASP A 16 1.449 -8.848 -10.194 1.00 0.00 O ATOM 0 H ASP A 16 1.423 -8.279 -7.107 1.00 0.00 H new ATOM 0 HA ASP A 16 1.966 -5.671 -8.055 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.243 -7.649 -8.794 1.00 0.00 H new ATOM 0 HB3 ASP A 16 0.168 -6.235 -9.744 1.00 0.00 H new ATOM 247 N ALA A 17 0.168 -4.089 -7.314 1.00 0.00 N ATOM 248 CA ALA A 17 -0.845 -3.142 -6.746 1.00 0.00 C ATOM 249 C ALA A 17 -2.274 -3.579 -7.109 1.00 0.00 C ATOM 250 O ALA A 17 -3.234 -3.119 -6.526 1.00 0.00 O ATOM 251 CB ALA A 17 -0.588 -1.740 -7.302 1.00 0.00 C ATOM 0 H ALA A 17 0.958 -3.643 -7.780 1.00 0.00 H new ATOM 0 HA ALA A 17 -0.750 -3.142 -5.660 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -1.322 -1.046 -6.892 1.00 0.00 H new ATOM 0 HB2 ALA A 17 0.414 -1.415 -7.022 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -0.673 -1.758 -8.389 1.00 0.00 H new ATOM 257 N SER A 18 -2.425 -4.463 -8.063 1.00 0.00 N ATOM 258 CA SER A 18 -3.792 -4.923 -8.452 1.00 0.00 C ATOM 259 C SER A 18 -4.326 -5.894 -7.395 1.00 0.00 C ATOM 260 O SER A 18 -5.481 -6.269 -7.414 1.00 0.00 O ATOM 261 CB SER A 18 -3.719 -5.634 -9.803 1.00 0.00 C ATOM 262 OG SER A 18 -3.270 -4.717 -10.793 1.00 0.00 O ATOM 0 H SER A 18 -1.660 -4.886 -8.589 1.00 0.00 H new ATOM 0 HA SER A 18 -4.459 -4.064 -8.524 1.00 0.00 H new ATOM 0 HB2 SER A 18 -3.039 -6.484 -9.743 1.00 0.00 H new ATOM 0 HB3 SER A 18 -4.699 -6.028 -10.073 1.00 0.00 H new ATOM 0 HG SER A 18 -3.220 -5.170 -11.660 1.00 0.00 H new ATOM 268 N ALA A 19 -3.493 -6.308 -6.472 1.00 0.00 N ATOM 269 CA ALA A 19 -3.947 -7.262 -5.409 1.00 0.00 C ATOM 270 C ALA A 19 -4.507 -6.477 -4.226 1.00 0.00 C ATOM 271 O ALA A 19 -4.688 -7.003 -3.146 1.00 0.00 O ATOM 272 CB ALA A 19 -2.758 -8.104 -4.944 1.00 0.00 C ATOM 0 H ALA A 19 -2.515 -6.026 -6.408 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.722 -7.914 -5.811 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.085 -8.799 -4.171 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.356 -8.664 -5.789 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -1.985 -7.450 -4.541 1.00 0.00 H new ATOM 278 N ILE A 20 -4.789 -5.217 -4.429 1.00 0.00 N ATOM 279 CA ILE A 20 -5.350 -4.364 -3.329 1.00 0.00 C ATOM 280 C ILE A 20 -6.308 -3.336 -3.956 1.00 0.00 C ATOM 281 O ILE A 20 -6.278 -3.106 -5.149 1.00 0.00 O ATOM 282 CB ILE A 20 -4.203 -3.640 -2.574 1.00 0.00 C ATOM 283 CG1 ILE A 20 -2.995 -4.589 -2.409 1.00 0.00 C ATOM 284 CG2 ILE A 20 -4.698 -3.200 -1.189 1.00 0.00 C ATOM 285 CD1 ILE A 20 -1.882 -3.915 -1.613 1.00 0.00 C ATOM 0 H ILE A 20 -4.655 -4.734 -5.317 1.00 0.00 H new ATOM 0 HA ILE A 20 -5.887 -4.985 -2.612 1.00 0.00 H new ATOM 0 HB ILE A 20 -3.896 -2.766 -3.149 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -3.310 -5.501 -1.902 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -2.621 -4.882 -3.390 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -3.892 -2.692 -0.659 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -5.542 -2.520 -1.303 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -5.011 -4.075 -0.620 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -1.042 -4.602 -1.509 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -1.554 -3.016 -2.135 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -2.254 -3.645 -0.625 1.00 0.00 H new ATOM 297 N LYS A 21 -7.165 -2.725 -3.162 1.00 0.00 N ATOM 298 CA LYS A 21 -8.142 -1.718 -3.701 1.00 0.00 C ATOM 299 C LYS A 21 -7.660 -0.296 -3.375 1.00 0.00 C ATOM 300 O LYS A 21 -6.489 0.012 -3.479 1.00 0.00 O ATOM 301 CB LYS A 21 -9.516 -1.965 -3.058 1.00 0.00 C ATOM 302 CG LYS A 21 -9.969 -3.404 -3.337 1.00 0.00 C ATOM 303 CD LYS A 21 -11.242 -3.719 -2.534 1.00 0.00 C ATOM 304 CE LYS A 21 -12.425 -2.861 -3.021 1.00 0.00 C ATOM 305 NZ LYS A 21 -13.701 -3.490 -2.575 1.00 0.00 N ATOM 0 H LYS A 21 -7.228 -2.883 -2.156 1.00 0.00 H new ATOM 0 HA LYS A 21 -8.218 -1.822 -4.783 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -9.461 -1.793 -1.983 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -10.246 -1.260 -3.456 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -10.159 -3.534 -4.402 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -9.177 -4.102 -3.067 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -11.488 -4.776 -2.635 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -11.064 -3.533 -1.475 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -12.345 -1.850 -2.622 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -12.407 -2.778 -4.108 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -14.504 -2.915 -2.901 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -13.775 -4.447 -2.976 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -13.715 -3.548 -1.537 1.00 0.00 H new ATOM 319 N GLY A 22 -8.569 0.571 -2.993 1.00 0.00 N ATOM 320 CA GLY A 22 -8.221 1.996 -2.660 1.00 0.00 C ATOM 321 C GLY A 22 -8.761 2.335 -1.305 1.00 0.00 C ATOM 322 O GLY A 22 -8.040 2.481 -0.339 1.00 0.00 O ATOM 0 H GLY A 22 -9.560 0.348 -2.895 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -7.140 2.132 -2.677 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -8.639 2.669 -3.409 1.00 0.00 H new ATOM 326 N THR A 23 -10.041 2.477 -1.265 1.00 0.00 N ATOM 327 CA THR A 23 -10.752 2.817 -0.025 1.00 0.00 C ATOM 328 C THR A 23 -10.322 4.193 0.516 1.00 0.00 C ATOM 329 O THR A 23 -11.040 4.807 1.279 1.00 0.00 O ATOM 330 CB THR A 23 -10.531 1.713 1.021 1.00 0.00 C ATOM 331 OG1 THR A 23 -11.099 0.501 0.543 1.00 0.00 O ATOM 332 CG2 THR A 23 -11.197 2.092 2.350 1.00 0.00 C ATOM 0 H THR A 23 -10.648 2.366 -2.077 1.00 0.00 H new ATOM 0 HA THR A 23 -11.817 2.883 -0.246 1.00 0.00 H new ATOM 0 HB THR A 23 -9.461 1.590 1.186 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.960 -0.209 1.205 1.00 0.00 H new ATOM 0 HG21 THR A 23 -11.031 1.299 3.079 1.00 0.00 H new ATOM 0 HG22 THR A 23 -10.766 3.022 2.721 1.00 0.00 H new ATOM 0 HG23 THR A 23 -12.268 2.224 2.196 1.00 0.00 H new ATOM 340 N GLY A 24 -9.172 4.687 0.138 1.00 0.00 N ATOM 341 CA GLY A 24 -8.732 6.013 0.641 1.00 0.00 C ATOM 342 C GLY A 24 -9.775 7.082 0.291 1.00 0.00 C ATOM 343 O GLY A 24 -10.799 7.196 0.937 1.00 0.00 O ATOM 0 H GLY A 24 -8.521 4.226 -0.498 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -8.590 5.972 1.721 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -7.769 6.276 0.203 1.00 0.00 H new ATOM 347 N VAL A 25 -9.510 7.875 -0.726 1.00 0.00 N ATOM 348 CA VAL A 25 -10.476 8.975 -1.148 1.00 0.00 C ATOM 349 C VAL A 25 -10.759 8.849 -2.668 1.00 0.00 C ATOM 350 O VAL A 25 -9.904 9.157 -3.474 1.00 0.00 O ATOM 351 CB VAL A 25 -9.812 10.347 -0.834 1.00 0.00 C ATOM 352 CG1 VAL A 25 -10.601 11.519 -1.452 1.00 0.00 C ATOM 353 CG2 VAL A 25 -9.747 10.554 0.691 1.00 0.00 C ATOM 0 H VAL A 25 -8.663 7.815 -1.292 1.00 0.00 H new ATOM 0 HA VAL A 25 -11.420 8.891 -0.609 1.00 0.00 H new ATOM 0 HB VAL A 25 -8.812 10.333 -1.267 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -10.105 12.459 -1.210 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -10.643 11.399 -2.535 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -11.614 11.529 -1.049 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -9.282 11.515 0.908 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -10.756 10.538 1.104 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -9.158 9.756 1.142 1.00 0.00 H new ATOM 363 N GLY A 26 -11.943 8.392 -3.090 1.00 0.00 N ATOM 364 CA GLY A 26 -12.205 8.264 -4.559 1.00 0.00 C ATOM 365 C GLY A 26 -11.500 7.015 -5.092 1.00 0.00 C ATOM 366 O GLY A 26 -11.232 6.900 -6.271 1.00 0.00 O ATOM 0 H GLY A 26 -12.713 8.112 -2.482 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -13.277 8.197 -4.744 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -11.845 9.150 -5.083 1.00 0.00 H new ATOM 370 N GLY A 27 -11.200 6.069 -4.235 1.00 0.00 N ATOM 371 CA GLY A 27 -10.517 4.823 -4.696 1.00 0.00 C ATOM 372 C GLY A 27 -9.009 5.058 -4.817 1.00 0.00 C ATOM 373 O GLY A 27 -8.362 4.519 -5.692 1.00 0.00 O ATOM 0 H GLY A 27 -11.400 6.108 -3.235 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -10.710 4.013 -3.993 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -10.922 4.513 -5.659 1.00 0.00 H new ATOM 377 N ARG A 28 -8.434 5.853 -3.942 1.00 0.00 N ATOM 378 CA ARG A 28 -6.959 6.110 -4.006 1.00 0.00 C ATOM 379 C ARG A 28 -6.233 5.080 -3.139 1.00 0.00 C ATOM 380 O ARG A 28 -6.746 4.623 -2.138 1.00 0.00 O ATOM 381 CB ARG A 28 -6.654 7.517 -3.479 1.00 0.00 C ATOM 382 CG ARG A 28 -5.161 7.819 -3.660 1.00 0.00 C ATOM 383 CD ARG A 28 -4.882 9.280 -3.301 1.00 0.00 C ATOM 384 NE ARG A 28 -3.430 9.568 -3.502 1.00 0.00 N ATOM 385 CZ ARG A 28 -2.996 10.803 -3.529 1.00 0.00 C ATOM 386 NH1 ARG A 28 -3.831 11.797 -3.379 1.00 0.00 N ATOM 387 NH2 ARG A 28 -1.726 11.042 -3.707 1.00 0.00 N ATOM 0 H ARG A 28 -8.923 6.334 -3.187 1.00 0.00 H new ATOM 0 HA ARG A 28 -6.622 6.031 -5.040 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -7.252 8.255 -4.014 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -6.925 7.589 -2.426 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -4.568 7.159 -3.027 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -4.863 7.625 -4.690 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -5.485 9.941 -3.923 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -5.163 9.472 -2.266 1.00 0.00 H new ATOM 0 HE ARG A 28 -2.772 8.797 -3.619 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -4.824 11.612 -3.240 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -3.489 12.758 -3.401 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -1.073 10.267 -3.825 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -1.386 12.003 -3.728 1.00 0.00 H new ATOM 401 N LEU A 29 -5.038 4.711 -3.519 1.00 0.00 N ATOM 402 CA LEU A 29 -4.262 3.710 -2.727 1.00 0.00 C ATOM 403 C LEU A 29 -3.597 4.423 -1.544 1.00 0.00 C ATOM 404 O LEU A 29 -3.029 5.486 -1.694 1.00 0.00 O ATOM 405 CB LEU A 29 -3.209 3.079 -3.655 1.00 0.00 C ATOM 406 CG LEU A 29 -2.192 2.219 -2.878 1.00 0.00 C ATOM 407 CD1 LEU A 29 -2.912 1.123 -2.074 1.00 0.00 C ATOM 408 CD2 LEU A 29 -1.238 1.567 -3.887 1.00 0.00 C ATOM 0 H LEU A 29 -4.562 5.062 -4.350 1.00 0.00 H new ATOM 0 HA LEU A 29 -4.910 2.925 -2.336 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -3.708 2.463 -4.403 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -2.681 3.867 -4.192 1.00 0.00 H new ATOM 0 HG LEU A 29 -1.641 2.851 -2.182 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -2.177 0.527 -1.533 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -3.599 1.584 -1.364 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -3.471 0.480 -2.754 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -0.510 0.954 -3.356 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -1.807 0.941 -4.574 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -0.718 2.342 -4.449 1.00 0.00 H new ATOM 420 N THR A 30 -3.675 3.840 -0.366 1.00 0.00 N ATOM 421 CA THR A 30 -3.062 4.460 0.858 1.00 0.00 C ATOM 422 C THR A 30 -2.199 3.414 1.581 1.00 0.00 C ATOM 423 O THR A 30 -2.368 2.224 1.410 1.00 0.00 O ATOM 424 CB THR A 30 -4.184 4.956 1.785 1.00 0.00 C ATOM 425 OG1 THR A 30 -5.199 3.968 1.863 1.00 0.00 O ATOM 426 CG2 THR A 30 -4.800 6.239 1.218 1.00 0.00 C ATOM 0 H THR A 30 -4.144 2.949 -0.200 1.00 0.00 H new ATOM 0 HA THR A 30 -2.432 5.303 0.575 1.00 0.00 H new ATOM 0 HB THR A 30 -3.767 5.151 2.773 1.00 0.00 H new ATOM 0 HG1 THR A 30 -4.823 3.141 2.230 1.00 0.00 H new ATOM 0 HG21 THR A 30 -5.594 6.585 1.880 1.00 0.00 H new ATOM 0 HG22 THR A 30 -4.032 7.008 1.141 1.00 0.00 H new ATOM 0 HG23 THR A 30 -5.213 6.038 0.230 1.00 0.00 H new ATOM 434 N ARG A 31 -1.258 3.864 2.370 1.00 0.00 N ATOM 435 CA ARG A 31 -0.352 2.923 3.097 1.00 0.00 C ATOM 436 C ARG A 31 -1.106 2.193 4.225 1.00 0.00 C ATOM 437 O ARG A 31 -0.734 1.110 4.634 1.00 0.00 O ATOM 438 CB ARG A 31 0.800 3.730 3.706 1.00 0.00 C ATOM 439 CG ARG A 31 1.844 2.784 4.313 1.00 0.00 C ATOM 440 CD ARG A 31 3.026 3.601 4.839 1.00 0.00 C ATOM 441 NE ARG A 31 3.588 4.427 3.728 1.00 0.00 N ATOM 442 CZ ARG A 31 4.420 5.404 3.983 1.00 0.00 C ATOM 443 NH1 ARG A 31 4.773 5.662 5.215 1.00 0.00 N ATOM 444 NH2 ARG A 31 4.901 6.121 3.005 1.00 0.00 N ATOM 0 H ARG A 31 -1.076 4.853 2.544 1.00 0.00 H new ATOM 0 HA ARG A 31 0.023 2.178 2.395 1.00 0.00 H new ATOM 0 HB2 ARG A 31 1.263 4.352 2.940 1.00 0.00 H new ATOM 0 HB3 ARG A 31 0.417 4.402 4.474 1.00 0.00 H new ATOM 0 HG2 ARG A 31 1.399 2.205 5.122 1.00 0.00 H new ATOM 0 HG3 ARG A 31 2.186 2.072 3.562 1.00 0.00 H new ATOM 0 HD2 ARG A 31 2.703 4.244 5.658 1.00 0.00 H new ATOM 0 HD3 ARG A 31 3.793 2.937 5.238 1.00 0.00 H new ATOM 0 HE ARG A 31 3.321 4.228 2.764 1.00 0.00 H new ATOM 0 HH11 ARG A 31 4.400 5.101 5.981 1.00 0.00 H new ATOM 0 HH12 ARG A 31 5.422 6.424 5.411 1.00 0.00 H new ATOM 0 HH21 ARG A 31 4.628 5.920 2.043 1.00 0.00 H new ATOM 0 HH22 ARG A 31 5.550 6.883 3.202 1.00 0.00 H new ATOM 458 N GLU A 32 -2.135 2.798 4.754 1.00 0.00 N ATOM 459 CA GLU A 32 -2.886 2.171 5.889 1.00 0.00 C ATOM 460 C GLU A 32 -3.509 0.818 5.506 1.00 0.00 C ATOM 461 O GLU A 32 -3.805 0.017 6.366 1.00 0.00 O ATOM 462 CB GLU A 32 -3.992 3.131 6.351 1.00 0.00 C ATOM 463 CG GLU A 32 -5.050 3.298 5.246 1.00 0.00 C ATOM 464 CD GLU A 32 -5.987 4.459 5.597 1.00 0.00 C ATOM 465 OE1 GLU A 32 -6.697 4.344 6.583 1.00 0.00 O ATOM 466 OE2 GLU A 32 -5.977 5.441 4.874 1.00 0.00 O ATOM 0 H GLU A 32 -2.492 3.704 4.450 1.00 0.00 H new ATOM 0 HA GLU A 32 -2.175 1.984 6.693 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -4.460 2.748 7.257 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -3.561 4.100 6.601 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -4.563 3.488 4.289 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -5.622 2.377 5.135 1.00 0.00 H new ATOM 473 N ASP A 33 -3.727 0.548 4.242 1.00 0.00 N ATOM 474 CA ASP A 33 -4.350 -0.760 3.848 1.00 0.00 C ATOM 475 C ASP A 33 -3.245 -1.801 3.629 1.00 0.00 C ATOM 476 O ASP A 33 -3.189 -2.787 4.337 1.00 0.00 O ATOM 477 CB ASP A 33 -5.147 -0.569 2.553 1.00 0.00 C ATOM 478 CG ASP A 33 -6.203 0.520 2.763 1.00 0.00 C ATOM 479 OD1 ASP A 33 -5.880 1.678 2.556 1.00 0.00 O ATOM 480 OD2 ASP A 33 -7.315 0.176 3.127 1.00 0.00 O ATOM 0 H ASP A 33 -3.503 1.172 3.467 1.00 0.00 H new ATOM 0 HA ASP A 33 -5.019 -1.105 4.637 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -4.478 -0.290 1.739 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -5.626 -1.505 2.266 1.00 0.00 H new ATOM 485 N VAL A 34 -2.360 -1.599 2.659 1.00 0.00 N ATOM 486 CA VAL A 34 -1.254 -2.587 2.416 1.00 0.00 C ATOM 487 C VAL A 34 -0.650 -3.040 3.761 1.00 0.00 C ATOM 488 O VAL A 34 -0.086 -4.112 3.872 1.00 0.00 O ATOM 489 CB VAL A 34 -0.172 -1.931 1.528 1.00 0.00 C ATOM 490 CG1 VAL A 34 0.687 -3.017 0.858 1.00 0.00 C ATOM 491 CG2 VAL A 34 -0.851 -1.070 0.444 1.00 0.00 C ATOM 0 H VAL A 34 -2.363 -0.794 2.033 1.00 0.00 H new ATOM 0 HA VAL A 34 -1.650 -3.464 1.905 1.00 0.00 H new ATOM 0 HB VAL A 34 0.467 -1.303 2.148 1.00 0.00 H new ATOM 0 HG11 VAL A 34 1.447 -2.546 0.234 1.00 0.00 H new ATOM 0 HG12 VAL A 34 1.171 -3.623 1.624 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.053 -3.653 0.240 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -0.089 -0.607 -0.183 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -1.494 -1.700 -0.171 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -1.451 -0.294 0.919 1.00 0.00 H new ATOM 501 N GLU A 35 -0.796 -2.235 4.792 1.00 0.00 N ATOM 502 CA GLU A 35 -0.267 -2.616 6.137 1.00 0.00 C ATOM 503 C GLU A 35 -1.332 -3.453 6.873 1.00 0.00 C ATOM 504 O GLU A 35 -1.039 -4.540 7.328 1.00 0.00 O ATOM 505 CB GLU A 35 0.047 -1.348 6.943 1.00 0.00 C ATOM 506 CG GLU A 35 1.279 -0.652 6.354 1.00 0.00 C ATOM 507 CD GLU A 35 1.634 0.566 7.210 1.00 0.00 C ATOM 508 OE1 GLU A 35 0.720 1.259 7.627 1.00 0.00 O ATOM 509 OE2 GLU A 35 2.813 0.785 7.432 1.00 0.00 O ATOM 0 H GLU A 35 -1.261 -1.328 4.755 1.00 0.00 H new ATOM 0 HA GLU A 35 0.646 -3.201 6.025 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -0.808 -0.672 6.924 1.00 0.00 H new ATOM 0 HB3 GLU A 35 0.227 -1.605 7.987 1.00 0.00 H new ATOM 0 HG2 GLU A 35 2.120 -1.344 6.321 1.00 0.00 H new ATOM 0 HG3 GLU A 35 1.080 -0.343 5.328 1.00 0.00 H new ATOM 516 N LYS A 36 -2.575 -2.976 6.995 1.00 0.00 N ATOM 517 CA LYS A 36 -3.625 -3.794 7.702 1.00 0.00 C ATOM 518 C LYS A 36 -3.574 -5.243 7.185 1.00 0.00 C ATOM 519 O LYS A 36 -3.768 -6.185 7.926 1.00 0.00 O ATOM 520 CB LYS A 36 -5.017 -3.184 7.435 1.00 0.00 C ATOM 521 CG LYS A 36 -5.241 -1.963 8.342 1.00 0.00 C ATOM 522 CD LYS A 36 -6.503 -1.215 7.903 1.00 0.00 C ATOM 523 CE LYS A 36 -6.788 -0.073 8.879 1.00 0.00 C ATOM 524 NZ LYS A 36 -6.946 -0.623 10.256 1.00 0.00 N ATOM 0 H LYS A 36 -2.891 -2.074 6.640 1.00 0.00 H new ATOM 0 HA LYS A 36 -3.436 -3.790 8.775 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -5.099 -2.890 6.389 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -5.791 -3.930 7.618 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -5.339 -2.282 9.380 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -4.378 -1.299 8.293 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -6.372 -0.821 6.895 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -7.351 -1.899 7.871 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -5.973 0.651 8.856 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -7.693 0.457 8.581 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -7.518 0.031 10.828 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -7.421 -1.547 10.208 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -6.010 -0.737 10.694 1.00 0.00 H new ATOM 538 N HIS A 37 -3.264 -5.419 5.929 1.00 0.00 N ATOM 539 CA HIS A 37 -3.143 -6.791 5.377 1.00 0.00 C ATOM 540 C HIS A 37 -1.930 -7.418 6.055 1.00 0.00 C ATOM 541 O HIS A 37 -2.036 -8.376 6.795 1.00 0.00 O ATOM 542 CB HIS A 37 -2.921 -6.715 3.861 1.00 0.00 C ATOM 543 CG HIS A 37 -2.744 -8.099 3.300 1.00 0.00 C ATOM 544 ND1 HIS A 37 -2.995 -9.238 4.049 1.00 0.00 N ATOM 545 CD2 HIS A 37 -2.341 -8.544 2.064 1.00 0.00 C ATOM 546 CE1 HIS A 37 -2.745 -10.303 3.264 1.00 0.00 C ATOM 547 NE2 HIS A 37 -2.343 -9.935 2.044 1.00 0.00 N ATOM 0 H HIS A 37 -3.090 -4.667 5.262 1.00 0.00 H new ATOM 0 HA HIS A 37 -4.042 -7.380 5.557 1.00 0.00 H new ATOM 0 HB2 HIS A 37 -3.770 -6.226 3.384 1.00 0.00 H new ATOM 0 HB3 HIS A 37 -2.041 -6.110 3.643 1.00 0.00 H new ATOM 0 HD2 HIS A 37 -2.065 -7.910 1.234 1.00 0.00 H new ATOM 0 HE1 HIS A 37 -2.856 -11.329 3.582 1.00 0.00 H new ATOM 0 HE2 HIS A 37 -2.092 -10.544 1.265 1.00 0.00 H new ATOM 555 N LEU A 38 -0.777 -6.848 5.831 1.00 0.00 N ATOM 556 CA LEU A 38 0.459 -7.369 6.491 1.00 0.00 C ATOM 557 C LEU A 38 0.390 -7.014 7.998 1.00 0.00 C ATOM 558 O LEU A 38 -0.417 -7.574 8.714 1.00 0.00 O ATOM 559 CB LEU A 38 1.692 -6.704 5.865 1.00 0.00 C ATOM 560 CG LEU A 38 1.763 -7.007 4.349 1.00 0.00 C ATOM 561 CD1 LEU A 38 2.736 -6.022 3.683 1.00 0.00 C ATOM 562 CD2 LEU A 38 2.249 -8.453 4.107 1.00 0.00 C ATOM 0 H LEU A 38 -0.635 -6.044 5.220 1.00 0.00 H new ATOM 0 HA LEU A 38 0.531 -8.449 6.360 1.00 0.00 H new ATOM 0 HB2 LEU A 38 1.651 -5.627 6.025 1.00 0.00 H new ATOM 0 HB3 LEU A 38 2.596 -7.065 6.356 1.00 0.00 H new ATOM 0 HG LEU A 38 0.767 -6.897 3.919 1.00 0.00 H new ATOM 0 HD11 LEU A 38 2.790 -6.231 2.615 1.00 0.00 H new ATOM 0 HD12 LEU A 38 2.383 -5.002 3.836 1.00 0.00 H new ATOM 0 HD13 LEU A 38 3.726 -6.133 4.125 1.00 0.00 H new ATOM 0 HD21 LEU A 38 2.293 -8.648 3.035 1.00 0.00 H new ATOM 0 HD22 LEU A 38 3.241 -8.581 4.540 1.00 0.00 H new ATOM 0 HD23 LEU A 38 1.557 -9.153 4.575 1.00 0.00 H new ATOM 574 N ALA A 39 1.202 -6.079 8.510 1.00 0.00 N ATOM 575 CA ALA A 39 1.106 -5.735 9.962 1.00 0.00 C ATOM 576 C ALA A 39 1.151 -7.008 10.815 1.00 0.00 C ATOM 577 O ALA A 39 0.287 -7.247 11.634 1.00 0.00 O ATOM 578 CB ALA A 39 -0.209 -4.989 10.218 1.00 0.00 C ATOM 0 H ALA A 39 1.905 -5.561 7.983 1.00 0.00 H new ATOM 0 HA ALA A 39 1.950 -5.101 10.235 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -0.284 -4.736 11.276 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -0.231 -4.075 9.624 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -1.049 -5.625 9.937 1.00 0.00 H new