USER MOD reduce.3.24.130724 H: found=0, std=0, add=187, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 183 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 Set 1.1: A 1 GLU N :NH3+ -147:sc= 0.549 (180deg=0) USER MOD Set 1.2: A 5 CYS SG : rot -174:sc= -4.61! USER MOD Set 1.3: A 10 CYS SG : rot -93:sc= 2.06 USER MOD Set 1.4: A 19 HIS : no HE2:sc= -7.93! X(o=-17!,f=-18) USER MOD Set 1.5: A 22 HIS : no HE2:sc= -5.97! C(o=-17!,f=-26!) USER MOD Set 1.6: A 23 CYS SG : rot -163:sc= -1.45 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 HIS : no HD1:sc= -0.257 X(o=-0.26,f=-0.012) USER MOD Single : A 12 THR OG1 : rot 82:sc= 0.0625 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= -3.89 K(o=-3.9,f=-4.9!) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 0.946 -3.373 3.712 1.00 0.00 N ATOM 2 CA GLU A 1 1.843 -3.147 2.548 1.00 0.00 C ATOM 3 C GLU A 1 1.046 -2.880 1.279 1.00 0.00 C ATOM 4 O GLU A 1 0.079 -3.580 0.978 1.00 0.00 O ATOM 5 CB GLU A 1 2.730 -4.380 2.367 1.00 0.00 C ATOM 6 CG GLU A 1 4.039 -4.307 3.137 1.00 0.00 C ATOM 7 CD GLU A 1 4.921 -5.518 2.904 1.00 0.00 C ATOM 8 OE1 GLU A 1 4.384 -6.645 2.867 1.00 0.00 O ATOM 9 OE2 GLU A 1 6.148 -5.339 2.757 1.00 0.00 O ATOM 0 H1 GLU A 1 1.398 -3.009 4.575 1.00 0.00 H new ATOM 0 H2 GLU A 1 0.045 -2.877 3.557 1.00 0.00 H new ATOM 0 H3 GLU A 1 0.766 -4.392 3.819 1.00 0.00 H new ATOM 0 HA GLU A 1 2.458 -2.267 2.738 1.00 0.00 H new ATOM 0 HB2 GLU A 1 2.179 -5.264 2.687 1.00 0.00 H new ATOM 0 HB3 GLU A 1 2.949 -4.507 1.307 1.00 0.00 H new ATOM 0 HG2 GLU A 1 4.579 -3.407 2.843 1.00 0.00 H new ATOM 0 HG3 GLU A 1 3.825 -4.217 4.202 1.00 0.00 H new ATOM 18 N VAL A 2 1.461 -1.858 0.542 1.00 0.00 N ATOM 19 CA VAL A 2 0.794 -1.483 -0.696 1.00 0.00 C ATOM 20 C VAL A 2 0.789 -2.638 -1.694 1.00 0.00 C ATOM 21 O VAL A 2 -0.227 -2.916 -2.331 1.00 0.00 O ATOM 22 CB VAL A 2 1.472 -0.255 -1.333 1.00 0.00 C ATOM 23 CG1 VAL A 2 2.854 -0.610 -1.865 1.00 0.00 C ATOM 24 CG2 VAL A 2 0.600 0.327 -2.435 1.00 0.00 C ATOM 0 H VAL A 2 2.260 -1.272 0.782 1.00 0.00 H new ATOM 0 HA VAL A 2 -0.237 -1.233 -0.446 1.00 0.00 H new ATOM 0 HB VAL A 2 1.596 0.503 -0.560 1.00 0.00 H new ATOM 0 HG11 VAL A 2 3.311 0.274 -2.309 1.00 0.00 H new ATOM 0 HG12 VAL A 2 3.478 -0.968 -1.046 1.00 0.00 H new ATOM 0 HG13 VAL A 2 2.764 -1.390 -2.621 1.00 0.00 H new ATOM 0 HG21 VAL A 2 1.096 1.193 -2.872 1.00 0.00 H new ATOM 0 HG22 VAL A 2 0.438 -0.426 -3.206 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -0.360 0.631 -2.017 1.00 0.00 H new ATOM 34 N ARG A 3 1.930 -3.306 -1.823 1.00 0.00 N ATOM 35 CA ARG A 3 2.057 -4.431 -2.741 1.00 0.00 C ATOM 36 C ARG A 3 1.091 -5.551 -2.367 1.00 0.00 C ATOM 37 O ARG A 3 0.654 -6.318 -3.224 1.00 0.00 O ATOM 38 CB ARG A 3 3.493 -4.957 -2.739 1.00 0.00 C ATOM 39 CG ARG A 3 3.978 -5.407 -4.108 1.00 0.00 C ATOM 40 CD ARG A 3 3.834 -6.910 -4.285 1.00 0.00 C ATOM 41 NE ARG A 3 2.662 -7.256 -5.086 1.00 0.00 N ATOM 42 CZ ARG A 3 2.622 -7.180 -6.414 1.00 0.00 C ATOM 43 NH1 ARG A 3 3.685 -6.769 -7.094 1.00 0.00 N ATOM 44 NH2 ARG A 3 1.516 -7.515 -7.064 1.00 0.00 N ATOM 0 H ARG A 3 2.780 -3.088 -1.303 1.00 0.00 H new ATOM 0 HA ARG A 3 1.807 -4.081 -3.743 1.00 0.00 H new ATOM 0 HB2 ARG A 3 4.156 -4.177 -2.366 1.00 0.00 H new ATOM 0 HB3 ARG A 3 3.564 -5.794 -2.044 1.00 0.00 H new ATOM 0 HG2 ARG A 3 3.410 -4.892 -4.883 1.00 0.00 H new ATOM 0 HG3 ARG A 3 5.023 -5.123 -4.236 1.00 0.00 H new ATOM 0 HD2 ARG A 3 4.730 -7.306 -4.763 1.00 0.00 H new ATOM 0 HD3 ARG A 3 3.758 -7.385 -3.307 1.00 0.00 H new ATOM 0 HE ARG A 3 1.825 -7.575 -4.598 1.00 0.00 H new ATOM 0 HH11 ARG A 3 4.538 -6.510 -6.599 1.00 0.00 H new ATOM 0 HH12 ARG A 3 3.649 -6.713 -8.112 1.00 0.00 H new ATOM 0 HH21 ARG A 3 0.696 -7.831 -6.546 1.00 0.00 H new ATOM 0 HH22 ARG A 3 1.485 -7.457 -8.082 1.00 0.00 H new ATOM 58 N ALA A 4 0.764 -5.641 -1.081 1.00 0.00 N ATOM 59 CA ALA A 4 -0.149 -6.670 -0.597 1.00 0.00 C ATOM 60 C ALA A 4 -1.583 -6.152 -0.502 1.00 0.00 C ATOM 61 O ALA A 4 -2.481 -6.870 -0.063 1.00 0.00 O ATOM 62 CB ALA A 4 0.315 -7.191 0.755 1.00 0.00 C ATOM 0 H ALA A 4 1.117 -5.015 -0.357 1.00 0.00 H new ATOM 0 HA ALA A 4 -0.140 -7.488 -1.318 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -0.375 -7.959 1.105 1.00 0.00 H new ATOM 0 HB2 ALA A 4 1.313 -7.618 0.657 1.00 0.00 H new ATOM 0 HB3 ALA A 4 0.340 -6.371 1.472 1.00 0.00 H new ATOM 68 N CYS A 5 -1.796 -4.906 -0.916 1.00 0.00 N ATOM 69 CA CYS A 5 -3.124 -4.307 -0.876 1.00 0.00 C ATOM 70 C CYS A 5 -4.004 -4.859 -1.991 1.00 0.00 C ATOM 71 O CYS A 5 -3.507 -5.408 -2.974 1.00 0.00 O ATOM 72 CB CYS A 5 -3.035 -2.788 -1.006 1.00 0.00 C ATOM 73 SG CYS A 5 -4.560 -1.922 -0.528 1.00 0.00 S ATOM 0 H CYS A 5 -1.067 -4.294 -1.282 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.571 -4.559 0.086 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.214 -2.427 -0.387 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.792 -2.534 -2.038 1.00 0.00 H new ATOM 0 HG CYS A 5 -4.436 -0.653 -0.782 1.00 0.00 H new ATOM 78 N SER A 6 -5.313 -4.700 -1.837 1.00 0.00 N ATOM 79 CA SER A 6 -6.262 -5.171 -2.836 1.00 0.00 C ATOM 80 C SER A 6 -7.082 -4.012 -3.399 1.00 0.00 C ATOM 81 O SER A 6 -8.151 -4.220 -3.971 1.00 0.00 O ATOM 82 CB SER A 6 -7.194 -6.222 -2.229 1.00 0.00 C ATOM 83 OG SER A 6 -7.699 -5.793 -0.976 1.00 0.00 O ATOM 0 H SER A 6 -5.741 -4.248 -1.029 1.00 0.00 H new ATOM 0 HA SER A 6 -5.697 -5.623 -3.652 1.00 0.00 H new ATOM 0 HB2 SER A 6 -8.022 -6.416 -2.911 1.00 0.00 H new ATOM 0 HB3 SER A 6 -6.656 -7.162 -2.105 1.00 0.00 H new ATOM 0 HG SER A 6 -8.293 -6.481 -0.610 1.00 0.00 H new ATOM 89 N LEU A 7 -6.578 -2.788 -3.233 1.00 0.00 N ATOM 90 CA LEU A 7 -7.277 -1.606 -3.729 1.00 0.00 C ATOM 91 C LEU A 7 -6.607 -1.053 -4.985 1.00 0.00 C ATOM 92 O LEU A 7 -5.383 -1.082 -5.110 1.00 0.00 O ATOM 93 CB LEU A 7 -7.323 -0.522 -2.651 1.00 0.00 C ATOM 94 CG LEU A 7 -8.095 -0.899 -1.384 1.00 0.00 C ATOM 95 CD1 LEU A 7 -7.341 -0.451 -0.140 1.00 0.00 C ATOM 96 CD2 LEU A 7 -9.490 -0.291 -1.412 1.00 0.00 C ATOM 0 H LEU A 7 -5.695 -2.592 -2.762 1.00 0.00 H new ATOM 0 HA LEU A 7 -8.294 -1.905 -3.983 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -6.301 -0.265 -2.372 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -7.772 0.375 -3.078 1.00 0.00 H new ATOM 0 HG LEU A 7 -8.191 -1.984 -1.351 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -7.908 -0.729 0.749 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -6.364 -0.934 -0.113 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -7.211 0.631 -0.163 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -10.026 -0.568 -0.504 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -9.413 0.795 -1.470 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -10.032 -0.663 -2.281 1.00 0.00 H new ATOM 108 N PRO A 8 -7.406 -0.533 -5.935 1.00 0.00 N ATOM 109 CA PRO A 8 -6.893 0.034 -7.179 1.00 0.00 C ATOM 110 C PRO A 8 -6.524 1.508 -7.035 1.00 0.00 C ATOM 111 O PRO A 8 -6.858 2.329 -7.890 1.00 0.00 O ATOM 112 CB PRO A 8 -8.078 -0.130 -8.124 1.00 0.00 C ATOM 113 CG PRO A 8 -9.278 0.025 -7.249 1.00 0.00 C ATOM 114 CD PRO A 8 -8.879 -0.453 -5.871 1.00 0.00 C ATOM 0 HA PRO A 8 -5.977 -0.451 -7.516 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -8.063 0.621 -8.914 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -8.065 -1.105 -8.611 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -9.602 1.065 -7.218 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -10.115 -0.559 -7.633 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -9.208 0.240 -5.097 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -9.322 -1.422 -5.640 1.00 0.00 H new ATOM 122 N HIS A 9 -5.837 1.836 -5.946 1.00 0.00 N ATOM 123 CA HIS A 9 -5.422 3.209 -5.681 1.00 0.00 C ATOM 124 C HIS A 9 -4.012 3.245 -5.109 1.00 0.00 C ATOM 125 O HIS A 9 -3.171 4.034 -5.540 1.00 0.00 O ATOM 126 CB HIS A 9 -6.383 3.871 -4.693 1.00 0.00 C ATOM 127 CG HIS A 9 -6.172 5.346 -4.556 1.00 0.00 C ATOM 128 ND1 HIS A 9 -7.065 6.285 -5.028 1.00 0.00 N ATOM 129 CD2 HIS A 9 -5.157 6.044 -3.992 1.00 0.00 C ATOM 130 CE1 HIS A 9 -6.608 7.496 -4.762 1.00 0.00 C ATOM 131 NE2 HIS A 9 -5.453 7.377 -4.133 1.00 0.00 N ATOM 0 H HIS A 9 -5.555 1.167 -5.230 1.00 0.00 H new ATOM 0 HA HIS A 9 -5.437 3.754 -6.625 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -7.408 3.687 -5.015 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -6.267 3.403 -3.716 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -4.279 5.629 -3.520 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -7.096 8.425 -5.016 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -4.874 8.150 -3.805 1.00 0.00 H new ATOM 140 N CYS A 10 -3.771 2.388 -4.128 1.00 0.00 N ATOM 141 CA CYS A 10 -2.473 2.309 -3.474 1.00 0.00 C ATOM 142 C CYS A 10 -1.409 1.787 -4.432 1.00 0.00 C ATOM 143 O CYS A 10 -0.236 2.146 -4.328 1.00 0.00 O ATOM 144 CB CYS A 10 -2.561 1.408 -2.240 1.00 0.00 C ATOM 145 SG CYS A 10 -4.104 1.598 -1.283 1.00 0.00 S ATOM 0 H CYS A 10 -4.463 1.733 -3.765 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.186 3.313 -3.163 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.468 0.369 -2.555 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.714 1.620 -1.588 1.00 0.00 H new ATOM 0 HG CYS A 10 -3.926 2.478 -0.343 1.00 0.00 H new ATOM 150 N ARG A 11 -1.824 0.941 -5.370 1.00 0.00 N ATOM 151 CA ARG A 11 -0.903 0.377 -6.349 1.00 0.00 C ATOM 152 C ARG A 11 -0.487 1.434 -7.366 1.00 0.00 C ATOM 153 O ARG A 11 -1.078 1.542 -8.441 1.00 0.00 O ATOM 154 CB ARG A 11 -1.549 -0.812 -7.063 1.00 0.00 C ATOM 155 CG ARG A 11 -0.565 -1.912 -7.425 1.00 0.00 C ATOM 156 CD ARG A 11 -1.203 -2.956 -8.326 1.00 0.00 C ATOM 157 NE ARG A 11 -0.213 -3.655 -9.141 1.00 0.00 N ATOM 158 CZ ARG A 11 -0.521 -4.449 -10.164 1.00 0.00 C ATOM 159 NH1 ARG A 11 -1.790 -4.648 -10.500 1.00 0.00 N ATOM 160 NH2 ARG A 11 0.442 -5.047 -10.853 1.00 0.00 N ATOM 0 H ARG A 11 -2.791 0.632 -5.472 1.00 0.00 H new ATOM 0 HA ARG A 11 -0.013 0.032 -5.823 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.328 -1.229 -6.425 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.036 -0.458 -7.972 1.00 0.00 H new ATOM 0 HG2 ARG A 11 0.300 -1.477 -7.926 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -0.200 -2.389 -6.515 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -1.745 -3.678 -7.716 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -1.934 -2.475 -8.976 1.00 0.00 H new ATOM 0 HE ARG A 11 0.773 -3.527 -8.913 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -2.535 -4.191 -9.973 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -2.020 -5.257 -11.285 1.00 0.00 H new ATOM 0 HH21 ARG A 11 1.419 -4.898 -10.599 1.00 0.00 H new ATOM 0 HH22 ARG A 11 0.206 -5.655 -11.637 1.00 0.00 H new ATOM 174 N THR A 12 0.530 2.214 -7.018 1.00 0.00 N ATOM 175 CA THR A 12 1.023 3.267 -7.897 1.00 0.00 C ATOM 176 C THR A 12 2.543 3.197 -8.034 1.00 0.00 C ATOM 177 O THR A 12 3.063 2.653 -9.008 1.00 0.00 O ATOM 178 CB THR A 12 0.603 4.637 -7.361 1.00 0.00 C ATOM 179 OG1 THR A 12 -0.808 4.740 -7.300 1.00 0.00 O ATOM 180 CG2 THR A 12 1.111 5.793 -8.196 1.00 0.00 C ATOM 0 H THR A 12 1.030 2.137 -6.132 1.00 0.00 H new ATOM 0 HA THR A 12 0.586 3.121 -8.885 1.00 0.00 H new ATOM 0 HB THR A 12 1.049 4.705 -6.369 1.00 0.00 H new ATOM 0 HG1 THR A 12 -1.132 4.315 -6.478 1.00 0.00 H new ATOM 0 HG21 THR A 12 0.776 6.733 -7.758 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.201 5.773 -8.221 1.00 0.00 H new ATOM 0 HG23 THR A 12 0.723 5.707 -9.211 1.00 0.00 H new ATOM 188 N MET A 13 3.250 3.749 -7.052 1.00 0.00 N ATOM 189 CA MET A 13 4.707 3.745 -7.063 1.00 0.00 C ATOM 190 C MET A 13 5.263 2.860 -5.950 1.00 0.00 C ATOM 191 O MET A 13 6.472 2.817 -5.732 1.00 0.00 O ATOM 192 CB MET A 13 5.242 5.171 -6.910 1.00 0.00 C ATOM 193 CG MET A 13 4.705 6.137 -7.954 1.00 0.00 C ATOM 194 SD MET A 13 5.934 7.350 -8.473 1.00 0.00 S ATOM 195 CE MET A 13 5.588 7.453 -10.228 1.00 0.00 C ATOM 0 H MET A 13 2.836 4.205 -6.239 1.00 0.00 H new ATOM 0 HA MET A 13 5.035 3.339 -8.020 1.00 0.00 H new ATOM 0 HB2 MET A 13 4.986 5.542 -5.918 1.00 0.00 H new ATOM 0 HB3 MET A 13 6.330 5.151 -6.971 1.00 0.00 H new ATOM 0 HG2 MET A 13 4.365 5.574 -8.824 1.00 0.00 H new ATOM 0 HG3 MET A 13 3.836 6.656 -7.550 1.00 0.00 H new ATOM 0 HE1 MET A 13 6.269 8.166 -10.692 1.00 0.00 H new ATOM 0 HE2 MET A 13 5.724 6.472 -10.684 1.00 0.00 H new ATOM 0 HE3 MET A 13 4.560 7.783 -10.377 1.00 0.00 H new ATOM 205 N LYS A 14 4.369 2.155 -5.250 1.00 0.00 N ATOM 206 CA LYS A 14 4.757 1.265 -4.155 1.00 0.00 C ATOM 207 C LYS A 14 4.982 2.048 -2.861 1.00 0.00 C ATOM 208 O LYS A 14 5.661 1.577 -1.948 1.00 0.00 O ATOM 209 CB LYS A 14 6.005 0.444 -4.533 1.00 0.00 C ATOM 210 CG LYS A 14 7.311 0.965 -3.948 1.00 0.00 C ATOM 211 CD LYS A 14 8.501 0.591 -4.817 1.00 0.00 C ATOM 212 CE LYS A 14 9.753 0.375 -3.984 1.00 0.00 C ATOM 213 NZ LYS A 14 10.765 -0.446 -4.704 1.00 0.00 N ATOM 0 H LYS A 14 3.365 2.185 -5.425 1.00 0.00 H new ATOM 0 HA LYS A 14 3.937 0.569 -3.980 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.860 -0.585 -4.203 1.00 0.00 H new ATOM 0 HB3 LYS A 14 6.093 0.421 -5.619 1.00 0.00 H new ATOM 0 HG2 LYS A 14 7.259 2.049 -3.848 1.00 0.00 H new ATOM 0 HG3 LYS A 14 7.449 0.559 -2.946 1.00 0.00 H new ATOM 0 HD2 LYS A 14 8.274 -0.317 -5.376 1.00 0.00 H new ATOM 0 HD3 LYS A 14 8.681 1.379 -5.548 1.00 0.00 H new ATOM 0 HE2 LYS A 14 10.187 1.341 -3.724 1.00 0.00 H new ATOM 0 HE3 LYS A 14 9.486 -0.116 -3.048 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 11.604 -0.570 -4.102 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 10.360 -1.377 -4.930 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 11.039 0.035 -5.584 1.00 0.00 H new ATOM 227 N ASN A 15 4.399 3.242 -2.783 1.00 0.00 N ATOM 228 CA ASN A 15 4.528 4.082 -1.604 1.00 0.00 C ATOM 229 C ASN A 15 3.838 3.438 -0.406 1.00 0.00 C ATOM 230 O ASN A 15 2.750 3.853 -0.005 1.00 0.00 O ATOM 231 CB ASN A 15 3.930 5.461 -1.878 1.00 0.00 C ATOM 232 CG ASN A 15 2.558 5.383 -2.521 1.00 0.00 C ATOM 233 OD1 ASN A 15 1.580 5.001 -1.880 1.00 0.00 O ATOM 234 ND2 ASN A 15 2.481 5.746 -3.796 1.00 0.00 N ATOM 0 H ASN A 15 3.831 3.647 -3.527 1.00 0.00 H new ATOM 0 HA ASN A 15 5.587 4.193 -1.371 1.00 0.00 H new ATOM 0 HB2 ASN A 15 3.858 6.014 -0.942 1.00 0.00 H new ATOM 0 HB3 ASN A 15 4.601 6.022 -2.529 1.00 0.00 H new ATOM 0 HD21 ASN A 15 1.585 5.714 -4.282 1.00 0.00 H new ATOM 0 HD22 ASN A 15 3.318 6.057 -4.289 1.00 0.00 H new ATOM 241 N VAL A 16 4.477 2.419 0.158 1.00 0.00 N ATOM 242 CA VAL A 16 3.929 1.707 1.308 1.00 0.00 C ATOM 243 C VAL A 16 3.526 2.668 2.421 1.00 0.00 C ATOM 244 O VAL A 16 2.577 2.411 3.161 1.00 0.00 O ATOM 245 CB VAL A 16 4.938 0.688 1.868 1.00 0.00 C ATOM 246 CG1 VAL A 16 4.286 -0.186 2.928 1.00 0.00 C ATOM 247 CG2 VAL A 16 5.519 -0.161 0.747 1.00 0.00 C ATOM 0 H VAL A 16 5.378 2.066 -0.164 1.00 0.00 H new ATOM 0 HA VAL A 16 3.043 1.180 0.955 1.00 0.00 H new ATOM 0 HB VAL A 16 5.755 1.236 2.337 1.00 0.00 H new ATOM 0 HG11 VAL A 16 5.016 -0.899 3.311 1.00 0.00 H new ATOM 0 HG12 VAL A 16 3.927 0.440 3.745 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.447 -0.726 2.489 1.00 0.00 H new ATOM 0 HG21 VAL A 16 6.230 -0.875 1.163 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.715 -0.699 0.244 1.00 0.00 H new ATOM 0 HG23 VAL A 16 6.028 0.483 0.030 1.00 0.00 H new ATOM 257 N LEU A 17 4.253 3.774 2.537 1.00 0.00 N ATOM 258 CA LEU A 17 3.965 4.767 3.564 1.00 0.00 C ATOM 259 C LEU A 17 2.613 5.421 3.321 1.00 0.00 C ATOM 260 O LEU A 17 1.888 5.746 4.261 1.00 0.00 O ATOM 261 CB LEU A 17 5.064 5.830 3.595 1.00 0.00 C ATOM 262 CG LEU A 17 6.492 5.283 3.642 1.00 0.00 C ATOM 263 CD1 LEU A 17 7.445 6.216 2.909 1.00 0.00 C ATOM 264 CD2 LEU A 17 6.940 5.086 5.082 1.00 0.00 C ATOM 0 H LEU A 17 5.043 4.004 1.935 1.00 0.00 H new ATOM 0 HA LEU A 17 3.933 4.260 4.529 1.00 0.00 H new ATOM 0 HB2 LEU A 17 4.962 6.462 2.713 1.00 0.00 H new ATOM 0 HB3 LEU A 17 4.907 6.468 4.464 1.00 0.00 H new ATOM 0 HG LEU A 17 6.507 4.315 3.142 1.00 0.00 H new ATOM 0 HD11 LEU A 17 8.456 5.811 2.953 1.00 0.00 H new ATOM 0 HD12 LEU A 17 7.135 6.308 1.868 1.00 0.00 H new ATOM 0 HD13 LEU A 17 7.427 7.198 3.381 1.00 0.00 H new ATOM 0 HD21 LEU A 17 7.958 4.696 5.096 1.00 0.00 H new ATOM 0 HD22 LEU A 17 6.910 6.041 5.606 1.00 0.00 H new ATOM 0 HD23 LEU A 17 6.274 4.379 5.577 1.00 0.00 H new ATOM 276 N ASN A 18 2.281 5.603 2.053 1.00 0.00 N ATOM 277 CA ASN A 18 1.013 6.212 1.670 1.00 0.00 C ATOM 278 C ASN A 18 -0.137 5.226 1.842 1.00 0.00 C ATOM 279 O ASN A 18 -1.270 5.618 2.122 1.00 0.00 O ATOM 280 CB ASN A 18 1.074 6.697 0.219 1.00 0.00 C ATOM 281 CG ASN A 18 0.863 8.193 0.099 1.00 0.00 C ATOM 282 OD1 ASN A 18 -0.271 8.673 0.088 1.00 0.00 O ATOM 283 ND2 ASN A 18 1.957 8.940 0.009 1.00 0.00 N ATOM 0 H ASN A 18 2.874 5.337 1.267 1.00 0.00 H new ATOM 0 HA ASN A 18 0.836 7.066 2.324 1.00 0.00 H new ATOM 0 HB2 ASN A 18 2.042 6.434 -0.208 1.00 0.00 H new ATOM 0 HB3 ASN A 18 0.315 6.178 -0.367 1.00 0.00 H new ATOM 0 HD21 ASN A 18 1.877 9.954 -0.073 1.00 0.00 H new ATOM 0 HD22 ASN A 18 2.877 8.500 0.022 1.00 0.00 H new ATOM 290 N HIS A 19 0.162 3.945 1.662 1.00 0.00 N ATOM 291 CA HIS A 19 -0.844 2.899 1.786 1.00 0.00 C ATOM 292 C HIS A 19 -1.185 2.636 3.254 1.00 0.00 C ATOM 293 O HIS A 19 -2.336 2.765 3.664 1.00 0.00 O ATOM 294 CB HIS A 19 -0.355 1.616 1.095 1.00 0.00 C ATOM 295 CG HIS A 19 -0.949 0.350 1.641 1.00 0.00 C ATOM 296 ND1 HIS A 19 -2.225 -0.051 1.322 1.00 0.00 N ATOM 297 CD2 HIS A 19 -0.403 -0.560 2.484 1.00 0.00 C ATOM 298 CE1 HIS A 19 -2.424 -1.177 1.971 1.00 0.00 C ATOM 299 NE2 HIS A 19 -1.349 -1.530 2.689 1.00 0.00 N ATOM 0 H HIS A 19 1.095 3.606 1.429 1.00 0.00 H new ATOM 0 HA HIS A 19 -1.756 3.234 1.293 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -0.585 1.681 0.031 1.00 0.00 H new ATOM 0 HB3 HIS A 19 0.730 1.561 1.184 1.00 0.00 H new ATOM 0 HD1 HIS A 19 -2.883 0.428 0.707 1.00 0.00 H new ATOM 0 HD2 HIS A 19 0.588 -0.527 2.912 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -3.340 -1.747 1.930 1.00 0.00 H new ATOM 307 N MET A 20 -0.183 2.265 4.040 1.00 0.00 N ATOM 308 CA MET A 20 -0.395 1.982 5.457 1.00 0.00 C ATOM 309 C MET A 20 -1.043 3.165 6.173 1.00 0.00 C ATOM 310 O MET A 20 -1.666 3.000 7.221 1.00 0.00 O ATOM 311 CB MET A 20 0.930 1.625 6.132 1.00 0.00 C ATOM 312 CG MET A 20 1.281 0.149 6.042 1.00 0.00 C ATOM 313 SD MET A 20 0.845 -0.762 7.536 1.00 0.00 S ATOM 314 CE MET A 20 2.307 -0.494 8.534 1.00 0.00 C ATOM 0 H MET A 20 0.780 2.153 3.725 1.00 0.00 H new ATOM 0 HA MET A 20 -1.074 1.132 5.526 1.00 0.00 H new ATOM 0 HB2 MET A 20 1.729 2.208 5.675 1.00 0.00 H new ATOM 0 HB3 MET A 20 0.883 1.915 7.182 1.00 0.00 H new ATOM 0 HG2 MET A 20 0.765 -0.292 5.189 1.00 0.00 H new ATOM 0 HG3 MET A 20 2.350 0.045 5.857 1.00 0.00 H new ATOM 0 HE1 MET A 20 2.190 -0.998 9.494 1.00 0.00 H new ATOM 0 HE2 MET A 20 3.179 -0.896 8.017 1.00 0.00 H new ATOM 0 HE3 MET A 20 2.444 0.575 8.699 1.00 0.00 H new ATOM 324 N THR A 21 -0.893 4.355 5.604 1.00 0.00 N ATOM 325 CA THR A 21 -1.466 5.559 6.192 1.00 0.00 C ATOM 326 C THR A 21 -2.991 5.498 6.199 1.00 0.00 C ATOM 327 O THR A 21 -3.646 6.151 7.012 1.00 0.00 O ATOM 328 CB THR A 21 -0.985 6.796 5.426 1.00 0.00 C ATOM 329 OG1 THR A 21 -0.874 7.911 6.292 1.00 0.00 O ATOM 330 CG2 THR A 21 -1.885 7.199 4.274 1.00 0.00 C ATOM 0 H THR A 21 -0.380 4.512 4.737 1.00 0.00 H new ATOM 0 HA THR A 21 -1.130 5.627 7.227 1.00 0.00 H new ATOM 0 HB THR A 21 -0.017 6.509 5.015 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.564 8.690 5.784 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.475 8.082 3.784 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.946 6.381 3.556 1.00 0.00 H new ATOM 0 HG23 THR A 21 -2.882 7.424 4.653 1.00 0.00 H new ATOM 338 N HIS A 22 -3.550 4.720 5.279 1.00 0.00 N ATOM 339 CA HIS A 22 -5.002 4.589 5.173 1.00 0.00 C ATOM 340 C HIS A 22 -5.451 3.133 5.167 1.00 0.00 C ATOM 341 O HIS A 22 -6.645 2.847 5.267 1.00 0.00 O ATOM 342 CB HIS A 22 -5.505 5.274 3.900 1.00 0.00 C ATOM 343 CG HIS A 22 -4.901 4.735 2.633 1.00 0.00 C ATOM 344 ND1 HIS A 22 -4.659 5.524 1.530 1.00 0.00 N ATOM 345 CD2 HIS A 22 -4.484 3.485 2.293 1.00 0.00 C ATOM 346 CE1 HIS A 22 -4.123 4.789 0.573 1.00 0.00 C ATOM 347 NE2 HIS A 22 -4.002 3.551 1.012 1.00 0.00 N ATOM 0 H HIS A 22 -3.024 4.172 4.598 1.00 0.00 H new ATOM 0 HA HIS A 22 -5.428 5.071 6.053 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -6.589 5.168 3.847 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -5.292 6.341 3.966 1.00 0.00 H new ATOM 0 HD1 HIS A 22 -4.862 6.521 1.463 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -4.525 2.604 2.917 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -3.832 5.142 -0.405 1.00 0.00 H new ATOM 356 N CYS A 23 -4.508 2.215 5.017 1.00 0.00 N ATOM 357 CA CYS A 23 -4.825 0.809 4.961 1.00 0.00 C ATOM 358 C CYS A 23 -4.277 0.070 6.178 1.00 0.00 C ATOM 359 O CYS A 23 -3.193 0.382 6.671 1.00 0.00 O ATOM 360 CB CYS A 23 -4.233 0.243 3.682 1.00 0.00 C ATOM 361 SG CYS A 23 -5.392 0.187 2.273 1.00 0.00 S ATOM 0 H CYS A 23 -3.514 2.427 4.932 1.00 0.00 H new ATOM 0 HA CYS A 23 -5.907 0.678 4.967 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -3.367 0.843 3.401 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -3.871 -0.766 3.879 1.00 0.00 H new ATOM 0 HG CYS A 23 -4.933 -0.623 1.366 1.00 0.00 H new