USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 229 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 26 GLN : amide:sc= -0.937! X(o=-0.94!,f=-0.82) USER MOD Single : A 29 GLN : amide:sc=-0.000882 K(o=-0.00088,f=-1.3) USER MOD Single : A 32 HIS :FLIP no HD1:sc= -1.47 F(o=-2.4!,f=-1.5) USER MOD Single : A 33 LYS NZ :NH3+ -115:sc= -17! (180deg=-20.2!) USER MOD Single : A 34 ASN : amide:sc= -0.112 X(o=-0.11,f=0) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 41 N LEU A 14 -4.495 18.029 -1.014 1.00 0.00 N ATOM 42 CA LEU A 14 -4.631 17.115 0.126 1.00 0.00 C ATOM 43 C LEU A 14 -5.134 15.735 -0.311 1.00 0.00 C ATOM 44 O LEU A 14 -4.450 14.735 -0.116 1.00 0.00 O ATOM 45 CB LEU A 14 -5.562 17.711 1.188 1.00 0.00 C ATOM 46 CG LEU A 14 -4.976 18.878 1.985 1.00 0.00 C ATOM 47 CD1 LEU A 14 -6.084 19.686 2.636 1.00 0.00 C ATOM 48 CD2 LEU A 14 -4.002 18.370 3.035 1.00 0.00 C ATOM 0 HA LEU A 14 -3.640 16.984 0.560 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -6.476 18.048 0.699 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -5.845 16.922 1.884 1.00 0.00 H new ATOM 0 HG LEU A 14 -4.434 19.527 1.297 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -5.649 20.512 3.199 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -6.747 20.081 1.866 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -6.652 19.046 3.311 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -3.595 19.214 3.592 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -4.522 17.700 3.720 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -3.189 17.831 2.547 1.00 0.00 H new ATOM 60 N LEU A 15 -6.327 15.691 -0.909 1.00 0.00 N ATOM 61 CA LEU A 15 -6.919 14.436 -1.379 1.00 0.00 C ATOM 62 C LEU A 15 -5.903 13.606 -2.172 1.00 0.00 C ATOM 63 O LEU A 15 -5.721 12.414 -1.908 1.00 0.00 O ATOM 64 CB LEU A 15 -8.161 14.738 -2.231 1.00 0.00 C ATOM 65 CG LEU A 15 -8.488 13.719 -3.326 1.00 0.00 C ATOM 66 CD1 LEU A 15 -9.476 12.684 -2.816 1.00 0.00 C ATOM 67 CD2 LEU A 15 -9.042 14.420 -4.555 1.00 0.00 C ATOM 0 H LEU A 15 -6.904 16.514 -1.080 1.00 0.00 H new ATOM 0 HA LEU A 15 -7.217 13.846 -0.513 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -9.022 14.817 -1.567 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -8.028 15.714 -2.698 1.00 0.00 H new ATOM 0 HG LEU A 15 -7.567 13.207 -3.604 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -9.696 11.969 -3.609 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -9.045 12.159 -1.963 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -10.397 13.180 -2.510 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -9.269 13.681 -5.324 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -9.952 14.958 -4.288 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -8.303 15.125 -4.936 1.00 0.00 H new ATOM 79 N ARG A 16 -5.240 14.242 -3.141 1.00 0.00 N ATOM 80 CA ARG A 16 -4.242 13.555 -3.960 1.00 0.00 C ATOM 81 C ARG A 16 -3.100 13.013 -3.104 1.00 0.00 C ATOM 82 O ARG A 16 -2.588 11.926 -3.364 1.00 0.00 O ATOM 83 CB ARG A 16 -3.718 14.479 -5.066 1.00 0.00 C ATOM 84 CG ARG A 16 -2.833 15.617 -4.572 1.00 0.00 C ATOM 85 CD ARG A 16 -2.228 16.391 -5.736 1.00 0.00 C ATOM 86 NE ARG A 16 -1.556 15.500 -6.687 1.00 0.00 N ATOM 87 CZ ARG A 16 -1.143 15.860 -7.897 1.00 0.00 C ATOM 88 NH1 ARG A 16 -1.324 17.095 -8.330 1.00 0.00 N ATOM 89 NH2 ARG A 16 -0.544 14.978 -8.674 1.00 0.00 N ATOM 0 H ARG A 16 -5.376 15.225 -3.376 1.00 0.00 H new ATOM 0 HA ARG A 16 -4.726 12.702 -4.435 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -3.155 13.883 -5.784 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -4.568 14.903 -5.601 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -3.419 16.292 -3.949 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -2.036 15.216 -3.946 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -3.012 16.948 -6.250 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -1.515 17.122 -5.356 1.00 0.00 H new ATOM 0 HE ARG A 16 -1.394 14.535 -6.399 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -1.785 17.782 -7.733 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -1.003 17.361 -9.261 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -0.399 14.023 -8.345 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -0.225 15.251 -9.604 1.00 0.00 H new ATOM 103 N GLU A 17 -2.735 13.750 -2.061 1.00 0.00 N ATOM 104 CA GLU A 17 -1.688 13.314 -1.146 1.00 0.00 C ATOM 105 C GLU A 17 -2.226 12.212 -0.235 1.00 0.00 C ATOM 106 O GLU A 17 -1.509 11.281 0.134 1.00 0.00 O ATOM 107 CB GLU A 17 -1.199 14.498 -0.310 1.00 0.00 C ATOM 108 CG GLU A 17 0.306 14.720 -0.377 1.00 0.00 C ATOM 109 CD GLU A 17 0.859 15.427 0.849 1.00 0.00 C ATOM 110 OE1 GLU A 17 0.084 16.122 1.543 1.00 0.00 O ATOM 111 OE2 GLU A 17 2.071 15.291 1.110 1.00 0.00 O ATOM 0 H GLU A 17 -3.149 14.653 -1.828 1.00 0.00 H new ATOM 0 HA GLU A 17 -0.849 12.921 -1.721 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -1.705 15.402 -0.648 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -1.487 14.340 0.729 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.805 13.757 -0.490 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.542 15.307 -1.265 1.00 0.00 H new ATOM 118 N VAL A 18 -3.510 12.323 0.108 1.00 0.00 N ATOM 119 CA VAL A 18 -4.170 11.342 0.962 1.00 0.00 C ATOM 120 C VAL A 18 -4.338 10.012 0.234 1.00 0.00 C ATOM 121 O VAL A 18 -4.023 8.953 0.783 1.00 0.00 O ATOM 122 CB VAL A 18 -5.542 11.846 1.451 1.00 0.00 C ATOM 123 CG1 VAL A 18 -6.327 10.733 2.130 1.00 0.00 C ATOM 124 CG2 VAL A 18 -5.375 13.027 2.393 1.00 0.00 C ATOM 0 H VAL A 18 -4.114 13.087 -0.196 1.00 0.00 H new ATOM 0 HA VAL A 18 -3.531 11.193 1.832 1.00 0.00 H new ATOM 0 HB VAL A 18 -6.107 12.174 0.578 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -7.290 11.119 2.464 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -6.488 9.918 1.424 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -5.766 10.364 2.989 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -6.355 13.368 2.727 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -4.783 12.723 3.256 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.867 13.839 1.872 1.00 0.00 H new ATOM 134 N LEU A 19 -4.815 10.065 -1.011 1.00 0.00 N ATOM 135 CA LEU A 19 -4.989 8.845 -1.794 1.00 0.00 C ATOM 136 C LEU A 19 -3.638 8.212 -2.108 1.00 0.00 C ATOM 137 O LEU A 19 -3.543 6.994 -2.288 1.00 0.00 O ATOM 138 CB LEU A 19 -5.777 9.119 -3.080 1.00 0.00 C ATOM 139 CG LEU A 19 -5.121 10.097 -4.051 1.00 0.00 C ATOM 140 CD1 LEU A 19 -4.109 9.387 -4.936 1.00 0.00 C ATOM 141 CD2 LEU A 19 -6.174 10.789 -4.899 1.00 0.00 C ATOM 0 H LEU A 19 -5.083 10.925 -1.490 1.00 0.00 H new ATOM 0 HA LEU A 19 -5.567 8.140 -1.196 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -5.938 8.173 -3.597 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -6.760 9.505 -2.809 1.00 0.00 H new ATOM 0 HG LEU A 19 -4.592 10.851 -3.468 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -3.656 10.105 -5.619 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -3.334 8.938 -4.315 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -4.611 8.608 -5.510 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -5.690 11.483 -5.586 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -6.730 10.044 -5.468 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -6.859 11.337 -4.252 1.00 0.00 H new ATOM 153 N GLU A 20 -2.589 9.035 -2.135 1.00 0.00 N ATOM 154 CA GLU A 20 -1.249 8.552 -2.379 1.00 0.00 C ATOM 155 C GLU A 20 -0.670 7.963 -1.095 1.00 0.00 C ATOM 156 O GLU A 20 0.162 7.062 -1.135 1.00 0.00 O ATOM 157 CB GLU A 20 -0.377 9.690 -2.895 1.00 0.00 C ATOM 158 CG GLU A 20 -0.001 9.554 -4.361 1.00 0.00 C ATOM 159 CD GLU A 20 0.545 8.185 -4.716 1.00 0.00 C ATOM 160 OE1 GLU A 20 1.765 7.975 -4.565 1.00 0.00 O ATOM 161 OE2 GLU A 20 -0.249 7.323 -5.147 1.00 0.00 O ATOM 0 H GLU A 20 -2.653 10.042 -1.989 1.00 0.00 H new ATOM 0 HA GLU A 20 -1.276 7.768 -3.136 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -0.903 10.634 -2.750 1.00 0.00 H new ATOM 0 HB3 GLU A 20 0.534 9.738 -2.298 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -0.879 9.758 -4.974 1.00 0.00 H new ATOM 0 HG3 GLU A 20 0.744 10.310 -4.609 1.00 0.00 H new ATOM 187 N ALA A 22 -2.319 6.169 1.091 1.00 0.00 N ATOM 188 CA ALA A 22 -2.794 4.789 1.162 1.00 0.00 C ATOM 189 C ALA A 22 -2.154 3.947 0.056 1.00 0.00 C ATOM 190 O ALA A 22 -2.051 2.723 0.170 1.00 0.00 O ATOM 191 CB ALA A 22 -4.314 4.747 1.064 1.00 0.00 C ATOM 0 HA ALA A 22 -2.501 4.367 2.124 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -4.654 3.713 1.118 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -4.748 5.315 1.887 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -4.630 5.183 0.116 1.00 0.00 H new ATOM 197 N ARG A 23 -1.712 4.618 -1.011 1.00 0.00 N ATOM 198 CA ARG A 23 -1.066 3.957 -2.133 1.00 0.00 C ATOM 199 C ARG A 23 0.414 3.731 -1.844 1.00 0.00 C ATOM 200 O ARG A 23 0.991 4.381 -0.970 1.00 0.00 O ATOM 201 CB ARG A 23 -1.231 4.811 -3.389 1.00 0.00 C ATOM 202 CG ARG A 23 -1.503 4.006 -4.650 1.00 0.00 C ATOM 203 CD ARG A 23 -2.909 3.428 -4.641 1.00 0.00 C ATOM 204 NE ARG A 23 -3.925 4.476 -4.479 1.00 0.00 N ATOM 205 CZ ARG A 23 -4.798 4.840 -5.412 1.00 0.00 C ATOM 206 NH1 ARG A 23 -4.801 4.269 -6.603 1.00 0.00 N ATOM 207 NH2 ARG A 23 -5.670 5.792 -5.150 1.00 0.00 N ATOM 0 H ARG A 23 -1.794 5.629 -1.115 1.00 0.00 H new ATOM 0 HA ARG A 23 -1.535 2.986 -2.289 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -2.050 5.513 -3.234 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -0.327 5.403 -3.535 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -1.374 4.642 -5.526 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -0.776 3.198 -4.733 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -3.087 2.889 -5.572 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -3.000 2.704 -3.831 1.00 0.00 H new ATOM 0 HE ARG A 23 -3.963 4.961 -3.583 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -4.126 3.536 -6.819 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -5.479 4.561 -7.307 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -5.672 6.244 -4.236 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -6.343 6.077 -5.861 1.00 0.00 H new ATOM 221 N ALA A 24 1.027 2.802 -2.575 1.00 0.00 N ATOM 222 CA ALA A 24 2.446 2.488 -2.394 1.00 0.00 C ATOM 223 C ALA A 24 2.713 1.866 -1.022 1.00 0.00 C ATOM 224 O ALA A 24 3.189 0.735 -0.938 1.00 0.00 O ATOM 225 CB ALA A 24 3.295 3.739 -2.604 1.00 0.00 C ATOM 0 H ALA A 24 0.564 2.252 -3.299 1.00 0.00 H new ATOM 0 HA ALA A 24 2.727 1.748 -3.144 1.00 0.00 H new ATOM 0 HB1 ALA A 24 4.348 3.492 -2.467 1.00 0.00 H new ATOM 0 HB2 ALA A 24 3.140 4.118 -3.614 1.00 0.00 H new ATOM 0 HB3 ALA A 24 3.004 4.502 -1.882 1.00 0.00 H new ATOM 231 N GLU A 25 2.392 2.601 0.045 1.00 0.00 N ATOM 232 CA GLU A 25 2.590 2.112 1.411 1.00 0.00 C ATOM 233 C GLU A 25 1.898 0.771 1.616 1.00 0.00 C ATOM 234 O GLU A 25 2.564 -0.237 1.862 1.00 0.00 O ATOM 235 CB GLU A 25 2.084 3.136 2.430 1.00 0.00 C ATOM 236 CG GLU A 25 2.402 2.764 3.872 1.00 0.00 C ATOM 237 CD GLU A 25 1.167 2.398 4.669 1.00 0.00 C ATOM 238 OE1 GLU A 25 0.424 3.318 5.068 1.00 0.00 O ATOM 239 OE2 GLU A 25 0.942 1.190 4.893 1.00 0.00 O ATOM 0 H GLU A 25 1.993 3.538 -0.011 1.00 0.00 H new ATOM 0 HA GLU A 25 3.660 1.970 1.565 1.00 0.00 H new ATOM 0 HB2 GLU A 25 2.526 4.107 2.208 1.00 0.00 H new ATOM 0 HB3 GLU A 25 1.005 3.244 2.320 1.00 0.00 H new ATOM 0 HG2 GLU A 25 3.097 1.924 3.881 1.00 0.00 H new ATOM 0 HG3 GLU A 25 2.906 3.601 4.356 1.00 0.00 H new ATOM 246 N GLN A 26 0.567 0.754 1.506 1.00 0.00 N ATOM 247 CA GLN A 26 -0.194 -0.468 1.671 1.00 0.00 C ATOM 248 C GLN A 26 0.505 -1.655 1.020 1.00 0.00 C ATOM 249 O GLN A 26 0.760 -2.661 1.677 1.00 0.00 O ATOM 250 CB GLN A 26 -1.585 -0.293 1.079 1.00 0.00 C ATOM 251 CG GLN A 26 -2.661 -0.920 1.928 1.00 0.00 C ATOM 252 CD GLN A 26 -2.916 -2.372 1.560 1.00 0.00 C ATOM 253 OE1 GLN A 26 -3.962 -2.707 1.014 1.00 0.00 O ATOM 254 NE2 GLN A 26 -1.954 -3.240 1.855 1.00 0.00 N ATOM 0 H GLN A 26 0.002 1.578 1.303 1.00 0.00 H new ATOM 0 HA GLN A 26 -0.274 -0.674 2.738 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -1.794 0.770 0.961 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -1.610 -0.735 0.083 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -2.374 -0.859 2.978 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -3.585 -0.352 1.817 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -1.099 -2.919 2.310 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -2.070 -4.227 1.627 1.00 0.00 H new ATOM 263 N LEU A 27 0.824 -1.533 -0.266 1.00 0.00 N ATOM 264 CA LEU A 27 1.503 -2.607 -0.982 1.00 0.00 C ATOM 265 C LEU A 27 2.933 -2.767 -0.486 1.00 0.00 C ATOM 266 O LEU A 27 3.345 -3.869 -0.152 1.00 0.00 O ATOM 267 CB LEU A 27 1.481 -2.357 -2.494 1.00 0.00 C ATOM 268 CG LEU A 27 2.377 -3.281 -3.324 1.00 0.00 C ATOM 269 CD1 LEU A 27 1.939 -4.729 -3.179 1.00 0.00 C ATOM 270 CD2 LEU A 27 2.359 -2.865 -4.785 1.00 0.00 C ATOM 0 H LEU A 27 0.624 -0.707 -0.830 1.00 0.00 H new ATOM 0 HA LEU A 27 0.966 -3.535 -0.784 1.00 0.00 H new ATOM 0 HB2 LEU A 27 0.455 -2.460 -2.848 1.00 0.00 H new ATOM 0 HB3 LEU A 27 1.780 -1.325 -2.679 1.00 0.00 H new ATOM 0 HG LEU A 27 3.397 -3.194 -2.950 1.00 0.00 H new ATOM 0 HD11 LEU A 27 2.589 -5.367 -3.777 1.00 0.00 H new ATOM 0 HD12 LEU A 27 2.003 -5.025 -2.132 1.00 0.00 H new ATOM 0 HD13 LEU A 27 0.910 -4.834 -3.524 1.00 0.00 H new ATOM 0 HD21 LEU A 27 3.001 -3.532 -5.361 1.00 0.00 H new ATOM 0 HD22 LEU A 27 1.340 -2.923 -5.167 1.00 0.00 H new ATOM 0 HD23 LEU A 27 2.724 -1.842 -4.876 1.00 0.00 H new ATOM 282 N ALA A 28 3.687 -1.672 -0.412 1.00 0.00 N ATOM 283 CA ALA A 28 5.060 -1.750 0.080 1.00 0.00 C ATOM 284 C ALA A 28 5.096 -2.477 1.424 1.00 0.00 C ATOM 285 O ALA A 28 6.005 -3.267 1.689 1.00 0.00 O ATOM 286 CB ALA A 28 5.675 -0.361 0.191 1.00 0.00 C ATOM 0 H ALA A 28 3.378 -0.738 -0.681 1.00 0.00 H new ATOM 0 HA ALA A 28 5.655 -2.319 -0.634 1.00 0.00 H new ATOM 0 HB1 ALA A 28 6.697 -0.444 0.559 1.00 0.00 H new ATOM 0 HB2 ALA A 28 5.680 0.114 -0.790 1.00 0.00 H new ATOM 0 HB3 ALA A 28 5.088 0.243 0.883 1.00 0.00 H new ATOM 292 N GLN A 29 4.081 -2.230 2.252 1.00 0.00 N ATOM 293 CA GLN A 29 3.977 -2.888 3.553 1.00 0.00 C ATOM 294 C GLN A 29 3.375 -4.287 3.397 1.00 0.00 C ATOM 295 O GLN A 29 3.836 -5.247 4.019 1.00 0.00 O ATOM 296 CB GLN A 29 3.123 -2.053 4.509 1.00 0.00 C ATOM 297 CG GLN A 29 3.614 -0.623 4.674 1.00 0.00 C ATOM 298 CD GLN A 29 4.915 -0.522 5.450 1.00 0.00 C ATOM 299 OE1 GLN A 29 5.402 -1.501 6.015 1.00 0.00 O ATOM 300 NE2 GLN A 29 5.488 0.671 5.481 1.00 0.00 N ATOM 0 H GLN A 29 3.322 -1.581 2.045 1.00 0.00 H new ATOM 0 HA GLN A 29 4.979 -2.982 3.971 1.00 0.00 H new ATOM 0 HB2 GLN A 29 2.096 -2.036 4.144 1.00 0.00 H new ATOM 0 HB3 GLN A 29 3.106 -2.537 5.485 1.00 0.00 H new ATOM 0 HG2 GLN A 29 3.751 -0.177 3.689 1.00 0.00 H new ATOM 0 HG3 GLN A 29 2.848 -0.039 5.185 1.00 0.00 H new ATOM 0 HE21 GLN A 29 5.053 1.458 5.000 1.00 0.00 H new ATOM 0 HE22 GLN A 29 6.364 0.803 5.986 1.00 0.00 H new ATOM 309 N GLU A 30 2.345 -4.398 2.553 1.00 0.00 N ATOM 310 CA GLU A 30 1.680 -5.676 2.307 1.00 0.00 C ATOM 311 C GLU A 30 2.567 -6.630 1.519 1.00 0.00 C ATOM 312 O GLU A 30 2.491 -7.842 1.696 1.00 0.00 O ATOM 313 CB GLU A 30 0.353 -5.478 1.578 1.00 0.00 C ATOM 314 CG GLU A 30 -0.453 -6.762 1.475 1.00 0.00 C ATOM 315 CD GLU A 30 -1.738 -6.734 2.282 1.00 0.00 C ATOM 316 OE1 GLU A 30 -2.598 -5.880 2.059 1.00 0.00 O ATOM 0 H GLU A 30 1.955 -3.615 2.029 1.00 0.00 H new ATOM 0 HA GLU A 30 1.481 -6.121 3.282 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -0.236 -4.724 2.101 1.00 0.00 H new ATOM 0 HB3 GLU A 30 0.546 -5.093 0.577 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -0.694 -6.948 0.428 1.00 0.00 H new ATOM 0 HG3 GLU A 30 0.162 -7.596 1.813 1.00 0.00 H new ATOM 323 N ALA A 31 3.421 -6.101 0.661 1.00 0.00 N ATOM 324 CA ALA A 31 4.312 -6.947 -0.108 1.00 0.00 C ATOM 325 C ALA A 31 5.219 -7.736 0.831 1.00 0.00 C ATOM 326 O ALA A 31 5.509 -8.908 0.587 1.00 0.00 O ATOM 327 CB ALA A 31 5.105 -6.103 -1.090 1.00 0.00 C ATOM 0 H ALA A 31 3.515 -5.101 0.481 1.00 0.00 H new ATOM 0 HA ALA A 31 3.731 -7.666 -0.685 1.00 0.00 H new ATOM 0 HB1 ALA A 31 5.773 -6.745 -1.665 1.00 0.00 H new ATOM 0 HB2 ALA A 31 4.420 -5.593 -1.767 1.00 0.00 H new ATOM 0 HB3 ALA A 31 5.692 -5.365 -0.544 1.00 0.00 H new ATOM 333 N HIS A 32 5.617 -7.101 1.931 1.00 0.00 N ATOM 334 CA HIS A 32 6.448 -7.759 2.936 1.00 0.00 C ATOM 335 C HIS A 32 5.662 -8.887 3.626 1.00 0.00 C ATOM 336 O HIS A 32 6.254 -9.845 4.129 1.00 0.00 O ATOM 337 CB HIS A 32 6.960 -6.715 3.949 1.00 0.00 C ATOM 338 CG HIS A 32 7.137 -7.215 5.354 1.00 0.00 C ATOM 339 ND1 HIS A 32 6.254 -7.764 6.220 1.00 0.00 N flip ATOM 340 CD2 HIS A 32 8.335 -7.143 6.030 1.00 0.00 C flip ATOM 341 CE1 HIS A 32 6.923 -8.005 7.394 1.00 0.00 C flip ATOM 342 NE2 HIS A 32 8.180 -7.622 7.252 1.00 0.00 N flip ATOM 0 H HIS A 32 5.378 -6.134 2.149 1.00 0.00 H new ATOM 0 HA HIS A 32 7.313 -8.215 2.453 1.00 0.00 H new ATOM 0 HB2 HIS A 32 7.916 -6.329 3.595 1.00 0.00 H new ATOM 0 HB3 HIS A 32 6.264 -5.877 3.965 1.00 0.00 H new ATOM 0 HD2 HIS A 32 9.258 -6.755 5.624 1.00 0.00 H new ATOM 0 HE1 HIS A 32 6.493 -8.436 8.286 1.00 0.00 H new ATOM 0 HE2 HIS A 32 8.907 -7.685 7.965 1.00 0.00 H new ATOM 351 N LYS A 33 4.325 -8.788 3.612 1.00 0.00 N ATOM 352 CA LYS A 33 3.469 -9.824 4.205 1.00 0.00 C ATOM 353 C LYS A 33 3.046 -10.811 3.122 1.00 0.00 C ATOM 354 O LYS A 33 3.177 -12.027 3.291 1.00 0.00 O ATOM 355 CB LYS A 33 2.229 -9.221 4.898 1.00 0.00 C ATOM 356 CG LYS A 33 1.469 -8.230 4.042 1.00 0.00 C ATOM 357 CD LYS A 33 0.259 -7.639 4.754 1.00 0.00 C ATOM 358 CE LYS A 33 -0.956 -8.546 4.666 1.00 0.00 C ATOM 359 NZ LYS A 33 -1.391 -8.720 3.288 1.00 0.00 N ATOM 0 H LYS A 33 3.816 -8.006 3.199 1.00 0.00 H new ATOM 0 HA LYS A 33 4.044 -10.342 4.972 1.00 0.00 H new ATOM 0 HB2 LYS A 33 1.556 -10.029 5.185 1.00 0.00 H new ATOM 0 HB3 LYS A 33 2.543 -8.726 5.817 1.00 0.00 H new ATOM 0 HG2 LYS A 33 2.140 -7.424 3.746 1.00 0.00 H new ATOM 0 HG3 LYS A 33 1.141 -8.724 3.127 1.00 0.00 H new ATOM 0 HD2 LYS A 33 0.505 -7.464 5.801 1.00 0.00 H new ATOM 0 HD3 LYS A 33 0.020 -6.670 4.317 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -0.719 -9.518 5.099 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -1.770 -8.124 5.255 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -2.335 -8.301 3.167 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -0.719 -8.249 2.650 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -1.430 -9.734 3.062 1.00 0.00 H new ATOM 371 N ASN A 34 2.565 -10.279 1.996 1.00 0.00 N ATOM 372 CA ASN A 34 2.153 -11.116 0.874 1.00 0.00 C ATOM 373 C ASN A 34 3.290 -12.046 0.449 1.00 0.00 C ATOM 374 O ASN A 34 3.059 -13.223 0.174 1.00 0.00 O ATOM 375 CB ASN A 34 1.701 -10.258 -0.314 1.00 0.00 C ATOM 376 CG ASN A 34 0.525 -10.866 -1.059 1.00 0.00 C ATOM 377 OD1 ASN A 34 -0.394 -10.159 -1.460 1.00 0.00 O ATOM 378 ND2 ASN A 34 0.545 -12.180 -1.248 1.00 0.00 N ATOM 0 H ASN A 34 2.453 -9.277 1.840 1.00 0.00 H new ATOM 0 HA ASN A 34 1.309 -11.722 1.202 1.00 0.00 H new ATOM 0 HB2 ASN A 34 1.426 -9.265 0.043 1.00 0.00 H new ATOM 0 HB3 ASN A 34 2.536 -10.129 -1.003 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -0.222 -12.636 -1.742 1.00 0.00 H new ATOM 0 HD22 ASN A 34 1.328 -12.734 -0.899 1.00 0.00 H new ATOM 385 N ARG A 35 4.517 -11.515 0.408 1.00 0.00 N ATOM 386 CA ARG A 35 5.690 -12.309 0.032 1.00 0.00 C ATOM 387 C ARG A 35 5.864 -13.532 0.941 1.00 0.00 C ATOM 388 O ARG A 35 6.459 -14.530 0.534 1.00 0.00 O ATOM 389 CB ARG A 35 6.955 -11.450 0.100 1.00 0.00 C ATOM 390 CG ARG A 35 7.114 -10.497 -1.072 1.00 0.00 C ATOM 391 CD ARG A 35 8.145 -11.005 -2.071 1.00 0.00 C ATOM 392 NE ARG A 35 7.539 -11.850 -3.108 1.00 0.00 N ATOM 393 CZ ARG A 35 8.157 -12.861 -3.716 1.00 0.00 C ATOM 394 NH1 ARG A 35 9.413 -13.155 -3.430 1.00 0.00 N ATOM 395 NH2 ARG A 35 7.520 -13.569 -4.627 1.00 0.00 N ATOM 0 H ARG A 35 4.722 -10.541 0.630 1.00 0.00 H new ATOM 0 HA ARG A 35 5.531 -12.658 -0.988 1.00 0.00 H new ATOM 0 HB2 ARG A 35 6.942 -10.874 1.025 1.00 0.00 H new ATOM 0 HB3 ARG A 35 7.825 -12.105 0.144 1.00 0.00 H new ATOM 0 HG2 ARG A 35 6.154 -10.370 -1.572 1.00 0.00 H new ATOM 0 HG3 ARG A 35 7.414 -9.515 -0.705 1.00 0.00 H new ATOM 0 HD2 ARG A 35 8.643 -10.157 -2.540 1.00 0.00 H new ATOM 0 HD3 ARG A 35 8.911 -11.573 -1.543 1.00 0.00 H new ATOM 0 HE ARG A 35 6.577 -11.648 -3.382 1.00 0.00 H new ATOM 0 HH11 ARG A 35 9.920 -12.605 -2.737 1.00 0.00 H new ATOM 0 HH12 ARG A 35 9.875 -13.932 -3.903 1.00 0.00 H new ATOM 0 HH21 ARG A 35 6.555 -13.342 -4.866 1.00 0.00 H new ATOM 0 HH22 ARG A 35 7.992 -14.343 -5.093 1.00 0.00 H new ATOM 409 N LYS A 36 5.362 -13.444 2.177 1.00 0.00 N ATOM 410 CA LYS A 36 5.484 -14.534 3.137 1.00 0.00 C ATOM 411 C LYS A 36 4.370 -15.564 2.977 1.00 0.00 C ATOM 412 O LYS A 36 4.640 -16.759 2.845 1.00 0.00 O ATOM 413 CB LYS A 36 5.480 -13.976 4.561 1.00 0.00 C ATOM 414 CG LYS A 36 6.519 -12.896 4.807 1.00 0.00 C ATOM 415 CD LYS A 36 6.234 -12.138 6.094 1.00 0.00 C ATOM 416 CE LYS A 36 7.448 -11.349 6.560 1.00 0.00 C ATOM 417 NZ LYS A 36 7.603 -11.398 8.044 1.00 0.00 N ATOM 0 H LYS A 36 4.867 -12.626 2.532 1.00 0.00 H new ATOM 0 HA LYS A 36 6.429 -15.041 2.943 1.00 0.00 H new ATOM 0 HB2 LYS A 36 4.492 -13.571 4.778 1.00 0.00 H new ATOM 0 HB3 LYS A 36 5.650 -14.794 5.261 1.00 0.00 H new ATOM 0 HG2 LYS A 36 7.510 -13.347 4.860 1.00 0.00 H new ATOM 0 HG3 LYS A 36 6.530 -12.201 3.968 1.00 0.00 H new ATOM 0 HD2 LYS A 36 5.396 -11.459 5.939 1.00 0.00 H new ATOM 0 HD3 LYS A 36 5.935 -12.840 6.872 1.00 0.00 H new ATOM 0 HE2 LYS A 36 8.345 -11.749 6.087 1.00 0.00 H new ATOM 0 HE3 LYS A 36 7.353 -10.312 6.238 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 8.441 -10.849 8.324 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 6.758 -10.993 8.495 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 7.719 -12.386 8.349 1.00 0.00 H new ATOM 431 N LEU A 37 3.120 -15.101 2.989 1.00 0.00 N ATOM 432 CA LEU A 37 1.966 -15.997 2.844 1.00 0.00 C ATOM 433 C LEU A 37 2.115 -16.928 1.635 1.00 0.00 C ATOM 434 O LEU A 37 1.533 -18.017 1.605 1.00 0.00 O ATOM 435 CB LEU A 37 0.673 -15.182 2.723 1.00 0.00 C ATOM 436 CG LEU A 37 0.299 -14.369 3.965 1.00 0.00 C ATOM 437 CD1 LEU A 37 -0.072 -12.946 3.580 1.00 0.00 C ATOM 438 CD2 LEU A 37 -0.848 -15.033 4.710 1.00 0.00 C ATOM 0 H LEU A 37 2.878 -14.116 3.097 1.00 0.00 H new ATOM 0 HA LEU A 37 1.920 -16.619 3.738 1.00 0.00 H new ATOM 0 HB2 LEU A 37 0.769 -14.501 1.877 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -0.147 -15.862 2.493 1.00 0.00 H new ATOM 0 HG LEU A 37 1.166 -14.333 4.625 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -0.335 -12.383 4.476 1.00 0.00 H new ATOM 0 HD12 LEU A 37 0.776 -12.469 3.088 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -0.923 -12.963 2.900 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -1.101 -14.442 5.590 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -1.717 -15.099 4.055 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -0.550 -16.035 5.019 1.00 0.00 H new ATOM 469 N GLU A 39 4.682 -18.573 0.868 1.00 0.00 N ATOM 470 CA GLU A 39 5.443 -19.751 1.282 1.00 0.00 C ATOM 471 C GLU A 39 4.508 -20.794 1.892 1.00 0.00 C ATOM 472 O GLU A 39 4.763 -21.996 1.817 1.00 0.00 O ATOM 473 CB GLU A 39 6.536 -19.362 2.273 1.00 0.00 C ATOM 474 CG GLU A 39 7.892 -19.132 1.618 1.00 0.00 C ATOM 475 CD GLU A 39 8.858 -20.277 1.844 1.00 0.00 C ATOM 476 OE1 GLU A 39 9.597 -20.239 2.848 1.00 0.00 O ATOM 477 OE2 GLU A 39 8.877 -21.208 1.012 1.00 0.00 O ATOM 0 HA GLU A 39 5.920 -20.185 0.403 1.00 0.00 H new ATOM 0 HB2 GLU A 39 6.235 -18.455 2.797 1.00 0.00 H new ATOM 0 HB3 GLU A 39 6.632 -20.147 3.024 1.00 0.00 H new ATOM 0 HG2 GLU A 39 7.752 -18.987 0.547 1.00 0.00 H new ATOM 0 HG3 GLU A 39 8.328 -18.213 2.010 1.00 0.00 H new ATOM 484 N ILE A 40 3.408 -20.318 2.481 1.00 0.00 N ATOM 485 CA ILE A 40 2.414 -21.195 3.090 1.00 0.00 C ATOM 486 C ILE A 40 1.380 -21.649 2.059 1.00 0.00 C ATOM 487 O ILE A 40 0.889 -22.779 2.117 1.00 0.00 O ATOM 488 CB ILE A 40 1.698 -20.504 4.271 1.00 0.00 C ATOM 489 CG1 ILE A 40 2.716 -20.017 5.307 1.00 0.00 C ATOM 490 CG2 ILE A 40 0.699 -21.453 4.920 1.00 0.00 C ATOM 491 CD1 ILE A 40 3.845 -20.993 5.571 1.00 0.00 C ATOM 0 H ILE A 40 3.186 -19.325 2.547 1.00 0.00 H new ATOM 0 HA ILE A 40 2.946 -22.067 3.469 1.00 0.00 H new ATOM 0 HB ILE A 40 1.156 -19.641 3.884 1.00 0.00 H new ATOM 0 HG12 ILE A 40 3.139 -19.071 4.968 1.00 0.00 H new ATOM 0 HG13 ILE A 40 2.197 -19.816 6.244 1.00 0.00 H new ATOM 0 HG21 ILE A 40 0.204 -20.949 5.750 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -0.046 -21.756 4.184 1.00 0.00 H new ATOM 0 HG23 ILE A 40 1.222 -22.334 5.291 1.00 0.00 H new ATOM 0 HD11 ILE A 40 4.522 -20.574 6.315 1.00 0.00 H new ATOM 0 HD12 ILE A 40 3.435 -21.932 5.942 1.00 0.00 H new ATOM 0 HD13 ILE A 40 4.392 -21.176 4.646 1.00 0.00 H new ATOM 503 N ILE A 41 1.054 -20.765 1.113 1.00 0.00 N ATOM 504 CA ILE A 41 0.084 -21.080 0.070 1.00 0.00 C ATOM 505 C ILE A 41 0.757 -21.755 -1.126 1.00 0.00 C ATOM 506 O ILE A 41 0.124 -22.513 -1.862 1.00 0.00 O ATOM 507 CB ILE A 41 -0.663 -19.813 -0.402 1.00 0.00 C ATOM 508 CG1 ILE A 41 -1.954 -20.200 -1.119 1.00 0.00 C ATOM 509 CG2 ILE A 41 0.221 -18.965 -1.309 1.00 0.00 C ATOM 510 CD1 ILE A 41 -2.835 -19.019 -1.466 1.00 0.00 C ATOM 0 H ILE A 41 1.449 -19.827 1.051 1.00 0.00 H new ATOM 0 HA ILE A 41 -0.639 -21.772 0.503 1.00 0.00 H new ATOM 0 HB ILE A 41 -0.915 -19.216 0.474 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -1.704 -20.737 -2.034 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -2.517 -20.889 -0.489 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -0.328 -18.079 -1.628 1.00 0.00 H new ATOM 0 HG22 ILE A 41 1.115 -18.661 -0.765 1.00 0.00 H new ATOM 0 HG23 ILE A 41 0.509 -19.547 -2.184 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -3.733 -19.372 -1.973 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -3.116 -18.494 -0.553 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -2.291 -18.340 -2.122 1.00 0.00 H new