USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 212 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 NoAdj-H: A 19 HIS HD1 : A 19 HIS ND1 : A 28 ZNZN :(H bumps) USER MOD Set 1.1: A 1 GLU N :NH3+ 137:sc= -0.0631 (180deg=-0.161) USER MOD Set 1.2: A 20 MET CE :methyl -157:sc= -1.85 (180deg=-2.43!) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 HIS : no HD1:sc= -0.065 X(o=-0.065,f=0) USER MOD Single : A 12 THR OG1 : rot 80:sc= 0.255 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= -0.13 K(o=-0.13,f=-0.75) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 THR OG1 : rot 104:sc= 0.00197 USER MOD Single : A 22 HIS : no HD1:sc= -5.63! C(o=-5.6!,f=-9!) USER MOD Single : A 24 GLN : amide:sc= 0 K(o=0,f=-0.85) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 1.175 -3.129 3.753 1.00 0.00 N ATOM 2 CA GLU A 1 2.011 -2.927 2.540 1.00 0.00 C ATOM 3 C GLU A 1 1.152 -2.832 1.287 1.00 0.00 C ATOM 4 O GLU A 1 0.243 -3.635 1.078 1.00 0.00 O ATOM 5 CB GLU A 1 2.992 -4.095 2.423 1.00 0.00 C ATOM 6 CG GLU A 1 4.129 -4.038 3.429 1.00 0.00 C ATOM 7 CD GLU A 1 5.094 -5.199 3.285 1.00 0.00 C ATOM 8 OE1 GLU A 1 5.595 -5.418 2.162 1.00 0.00 O ATOM 9 OE2 GLU A 1 5.348 -5.889 4.294 1.00 0.00 O ATOM 0 H1 GLU A 1 1.615 -3.849 4.362 1.00 0.00 H new ATOM 0 H2 GLU A 1 1.099 -2.233 4.275 1.00 0.00 H new ATOM 0 H3 GLU A 1 0.226 -3.447 3.471 1.00 0.00 H new ATOM 0 HA GLU A 1 2.556 -1.988 2.634 1.00 0.00 H new ATOM 0 HB2 GLU A 1 2.448 -5.030 2.555 1.00 0.00 H new ATOM 0 HB3 GLU A 1 3.409 -4.109 1.416 1.00 0.00 H new ATOM 0 HG2 GLU A 1 4.672 -3.101 3.305 1.00 0.00 H new ATOM 0 HG3 GLU A 1 3.717 -4.036 4.438 1.00 0.00 H new ATOM 18 N VAL A 2 1.447 -1.838 0.460 1.00 0.00 N ATOM 19 CA VAL A 2 0.709 -1.622 -0.776 1.00 0.00 C ATOM 20 C VAL A 2 0.790 -2.841 -1.690 1.00 0.00 C ATOM 21 O VAL A 2 -0.132 -3.117 -2.457 1.00 0.00 O ATOM 22 CB VAL A 2 1.239 -0.382 -1.522 1.00 0.00 C ATOM 23 CG1 VAL A 2 2.628 -0.641 -2.089 1.00 0.00 C ATOM 24 CG2 VAL A 2 0.274 0.036 -2.621 1.00 0.00 C ATOM 0 H VAL A 2 2.196 -1.166 0.625 1.00 0.00 H new ATOM 0 HA VAL A 2 -0.334 -1.457 -0.506 1.00 0.00 H new ATOM 0 HB VAL A 2 1.316 0.437 -0.807 1.00 0.00 H new ATOM 0 HG11 VAL A 2 2.980 0.249 -2.611 1.00 0.00 H new ATOM 0 HG12 VAL A 2 3.314 -0.880 -1.276 1.00 0.00 H new ATOM 0 HG13 VAL A 2 2.586 -1.478 -2.786 1.00 0.00 H new ATOM 0 HG21 VAL A 2 0.666 0.913 -3.136 1.00 0.00 H new ATOM 0 HG22 VAL A 2 0.158 -0.781 -3.333 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -0.695 0.276 -2.183 1.00 0.00 H new ATOM 34 N ARG A 3 1.901 -3.565 -1.603 1.00 0.00 N ATOM 35 CA ARG A 3 2.104 -4.754 -2.422 1.00 0.00 C ATOM 36 C ARG A 3 1.078 -5.832 -2.085 1.00 0.00 C ATOM 37 O ARG A 3 0.737 -6.661 -2.928 1.00 0.00 O ATOM 38 CB ARG A 3 3.519 -5.301 -2.222 1.00 0.00 C ATOM 39 CG ARG A 3 3.859 -6.460 -3.145 1.00 0.00 C ATOM 40 CD ARG A 3 5.341 -6.488 -3.480 1.00 0.00 C ATOM 41 NE ARG A 3 5.653 -5.675 -4.653 1.00 0.00 N ATOM 42 CZ ARG A 3 6.777 -5.788 -5.356 1.00 0.00 C ATOM 43 NH1 ARG A 3 7.699 -6.677 -5.009 1.00 0.00 N ATOM 44 NH2 ARG A 3 6.981 -5.009 -6.410 1.00 0.00 N ATOM 0 H ARG A 3 2.674 -3.349 -0.974 1.00 0.00 H new ATOM 0 HA ARG A 3 1.975 -4.470 -3.466 1.00 0.00 H new ATOM 0 HB2 ARG A 3 4.237 -4.497 -2.383 1.00 0.00 H new ATOM 0 HB3 ARG A 3 3.631 -5.626 -1.188 1.00 0.00 H new ATOM 0 HG2 ARG A 3 3.574 -7.399 -2.671 1.00 0.00 H new ATOM 0 HG3 ARG A 3 3.279 -6.377 -4.064 1.00 0.00 H new ATOM 0 HD2 ARG A 3 5.913 -6.126 -2.626 1.00 0.00 H new ATOM 0 HD3 ARG A 3 5.653 -7.517 -3.659 1.00 0.00 H new ATOM 0 HE ARG A 3 4.969 -4.980 -4.951 1.00 0.00 H new ATOM 0 HH11 ARG A 3 7.548 -7.279 -4.199 1.00 0.00 H new ATOM 0 HH12 ARG A 3 8.559 -6.759 -5.552 1.00 0.00 H new ATOM 0 HH21 ARG A 3 6.276 -4.323 -6.681 1.00 0.00 H new ATOM 0 HH22 ARG A 3 7.843 -5.096 -6.949 1.00 0.00 H new ATOM 58 N ALA A 4 0.590 -5.816 -0.848 1.00 0.00 N ATOM 59 CA ALA A 4 -0.395 -6.795 -0.406 1.00 0.00 C ATOM 60 C ALA A 4 -1.813 -6.230 -0.448 1.00 0.00 C ATOM 61 O ALA A 4 -2.774 -6.925 -0.118 1.00 0.00 O ATOM 62 CB ALA A 4 -0.060 -7.281 0.996 1.00 0.00 C ATOM 0 H ALA A 4 0.860 -5.137 -0.136 1.00 0.00 H new ATOM 0 HA ALA A 4 -0.357 -7.638 -1.096 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -0.803 -8.012 1.315 1.00 0.00 H new ATOM 0 HB2 ALA A 4 0.927 -7.744 0.995 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -0.063 -6.436 1.685 1.00 0.00 H new ATOM 68 N CYS A 5 -1.941 -4.972 -0.856 1.00 0.00 N ATOM 69 CA CYS A 5 -3.246 -4.330 -0.941 1.00 0.00 C ATOM 70 C CYS A 5 -4.022 -4.830 -2.152 1.00 0.00 C ATOM 71 O CYS A 5 -3.442 -5.363 -3.098 1.00 0.00 O ATOM 72 CB CYS A 5 -3.100 -2.812 -1.029 1.00 0.00 C ATOM 73 SG CYS A 5 -4.643 -1.911 -0.688 1.00 0.00 S ATOM 0 H CYS A 5 -1.159 -4.379 -1.132 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.795 -4.586 -0.035 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.336 -2.487 -0.323 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.747 -2.547 -2.025 1.00 0.00 H new ATOM 78 N SER A 6 -5.335 -4.639 -2.124 1.00 0.00 N ATOM 79 CA SER A 6 -6.192 -5.053 -3.226 1.00 0.00 C ATOM 80 C SER A 6 -6.940 -3.854 -3.805 1.00 0.00 C ATOM 81 O SER A 6 -7.974 -4.012 -4.455 1.00 0.00 O ATOM 82 CB SER A 6 -7.189 -6.114 -2.755 1.00 0.00 C ATOM 83 OG SER A 6 -7.913 -5.666 -1.623 1.00 0.00 O ATOM 0 H SER A 6 -5.830 -4.199 -1.348 1.00 0.00 H new ATOM 0 HA SER A 6 -5.563 -5.481 -4.006 1.00 0.00 H new ATOM 0 HB2 SER A 6 -7.881 -6.351 -3.563 1.00 0.00 H new ATOM 0 HB3 SER A 6 -6.658 -7.034 -2.510 1.00 0.00 H new ATOM 0 HG SER A 6 -8.544 -6.361 -1.343 1.00 0.00 H new ATOM 89 N LEU A 7 -6.415 -2.653 -3.561 1.00 0.00 N ATOM 90 CA LEU A 7 -7.041 -1.432 -4.057 1.00 0.00 C ATOM 91 C LEU A 7 -6.265 -0.855 -5.243 1.00 0.00 C ATOM 92 O LEU A 7 -5.061 -0.619 -5.146 1.00 0.00 O ATOM 93 CB LEU A 7 -7.128 -0.390 -2.941 1.00 0.00 C ATOM 94 CG LEU A 7 -7.973 -0.802 -1.733 1.00 0.00 C ATOM 95 CD1 LEU A 7 -7.359 -0.278 -0.442 1.00 0.00 C ATOM 96 CD2 LEU A 7 -9.401 -0.299 -1.890 1.00 0.00 C ATOM 0 H LEU A 7 -5.561 -2.502 -3.025 1.00 0.00 H new ATOM 0 HA LEU A 7 -8.046 -1.685 -4.394 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -6.119 -0.162 -2.598 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -7.539 0.530 -3.356 1.00 0.00 H new ATOM 0 HG LEU A 7 -7.993 -1.891 -1.682 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -7.976 -0.582 0.404 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -6.355 -0.686 -0.325 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -7.306 0.810 -0.480 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -9.990 -0.600 -1.023 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -9.397 0.788 -1.967 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -9.840 -0.725 -2.792 1.00 0.00 H new ATOM 108 N PRO A 8 -6.945 -0.611 -6.381 1.00 0.00 N ATOM 109 CA PRO A 8 -6.303 -0.051 -7.577 1.00 0.00 C ATOM 110 C PRO A 8 -5.708 1.332 -7.324 1.00 0.00 C ATOM 111 O PRO A 8 -4.876 1.810 -8.095 1.00 0.00 O ATOM 112 CB PRO A 8 -7.445 0.043 -8.598 1.00 0.00 C ATOM 113 CG PRO A 8 -8.502 -0.875 -8.089 1.00 0.00 C ATOM 114 CD PRO A 8 -8.382 -0.854 -6.593 1.00 0.00 C ATOM 0 HA PRO A 8 -5.468 -0.669 -7.909 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -7.817 1.064 -8.680 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -7.110 -0.255 -9.592 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -9.491 -0.545 -8.406 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -8.363 -1.884 -8.478 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -8.994 -0.069 -6.150 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -8.702 -1.797 -6.149 1.00 0.00 H new ATOM 122 N HIS A 9 -6.137 1.970 -6.238 1.00 0.00 N ATOM 123 CA HIS A 9 -5.645 3.296 -5.882 1.00 0.00 C ATOM 124 C HIS A 9 -4.219 3.215 -5.362 1.00 0.00 C ATOM 125 O HIS A 9 -3.312 3.862 -5.886 1.00 0.00 O ATOM 126 CB HIS A 9 -6.540 3.930 -4.816 1.00 0.00 C ATOM 127 CG HIS A 9 -6.313 5.399 -4.644 1.00 0.00 C ATOM 128 ND1 HIS A 9 -7.203 6.357 -5.082 1.00 0.00 N ATOM 129 CD2 HIS A 9 -5.286 6.073 -4.075 1.00 0.00 C ATOM 130 CE1 HIS A 9 -6.733 7.557 -4.790 1.00 0.00 C ATOM 131 NE2 HIS A 9 -5.572 7.412 -4.179 1.00 0.00 N ATOM 0 H HIS A 9 -6.825 1.589 -5.589 1.00 0.00 H new ATOM 0 HA HIS A 9 -5.663 3.915 -6.779 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -7.584 3.760 -5.081 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -6.367 3.430 -3.863 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -4.406 5.639 -3.624 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -7.217 8.497 -5.013 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -4.983 8.172 -3.839 1.00 0.00 H new ATOM 140 N CYS A 10 -4.034 2.411 -4.325 1.00 0.00 N ATOM 141 CA CYS A 10 -2.724 2.230 -3.718 1.00 0.00 C ATOM 142 C CYS A 10 -1.734 1.667 -4.732 1.00 0.00 C ATOM 143 O CYS A 10 -0.524 1.850 -4.600 1.00 0.00 O ATOM 144 CB CYS A 10 -2.826 1.300 -2.508 1.00 0.00 C ATOM 145 SG CYS A 10 -4.274 1.615 -1.444 1.00 0.00 S ATOM 0 H CYS A 10 -4.779 1.871 -3.885 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.362 3.203 -3.386 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.864 0.269 -2.859 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.921 1.400 -1.909 1.00 0.00 H new ATOM 150 N ARG A 11 -2.255 0.985 -5.748 1.00 0.00 N ATOM 151 CA ARG A 11 -1.412 0.403 -6.785 1.00 0.00 C ATOM 152 C ARG A 11 -0.948 1.476 -7.764 1.00 0.00 C ATOM 153 O ARG A 11 -1.562 1.685 -8.809 1.00 0.00 O ATOM 154 CB ARG A 11 -2.171 -0.695 -7.534 1.00 0.00 C ATOM 155 CG ARG A 11 -1.319 -1.442 -8.546 1.00 0.00 C ATOM 156 CD ARG A 11 -1.719 -2.906 -8.638 1.00 0.00 C ATOM 157 NE ARG A 11 -0.951 -3.621 -9.654 1.00 0.00 N ATOM 158 CZ ARG A 11 -1.235 -4.854 -10.068 1.00 0.00 C ATOM 159 NH1 ARG A 11 -2.269 -5.511 -9.556 1.00 0.00 N ATOM 160 NH2 ARG A 11 -0.485 -5.431 -10.996 1.00 0.00 N ATOM 0 H ARG A 11 -3.254 0.823 -5.874 1.00 0.00 H new ATOM 0 HA ARG A 11 -0.536 -0.036 -6.307 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.570 -1.407 -6.811 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -3.024 -0.250 -8.047 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -1.421 -0.974 -9.525 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -0.269 -1.368 -8.264 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -1.571 -3.384 -7.669 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -2.782 -2.977 -8.870 1.00 0.00 H new ATOM 0 HE ARG A 11 -0.150 -3.148 -10.071 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -2.850 -5.071 -8.842 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -2.482 -6.455 -9.877 1.00 0.00 H new ATOM 0 HH21 ARG A 11 0.310 -4.930 -11.393 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -0.703 -6.376 -11.313 1.00 0.00 H new ATOM 174 N THR A 12 0.138 2.158 -7.413 1.00 0.00 N ATOM 175 CA THR A 12 0.682 3.216 -8.258 1.00 0.00 C ATOM 176 C THR A 12 2.203 3.110 -8.356 1.00 0.00 C ATOM 177 O THR A 12 2.734 2.557 -9.319 1.00 0.00 O ATOM 178 CB THR A 12 0.281 4.585 -7.704 1.00 0.00 C ATOM 179 OG1 THR A 12 -1.128 4.724 -7.686 1.00 0.00 O ATOM 180 CG2 THR A 12 0.846 5.744 -8.498 1.00 0.00 C ATOM 0 H THR A 12 0.658 1.997 -6.550 1.00 0.00 H new ATOM 0 HA THR A 12 0.270 3.102 -9.260 1.00 0.00 H new ATOM 0 HB THR A 12 0.696 4.621 -6.697 1.00 0.00 H new ATOM 0 HG1 THR A 12 -1.492 4.264 -6.901 1.00 0.00 H new ATOM 0 HG21 THR A 12 0.522 6.684 -8.050 1.00 0.00 H new ATOM 0 HG22 THR A 12 1.935 5.694 -8.490 1.00 0.00 H new ATOM 0 HG23 THR A 12 0.488 5.690 -9.526 1.00 0.00 H new ATOM 188 N MET A 13 2.900 3.641 -7.355 1.00 0.00 N ATOM 189 CA MET A 13 4.357 3.603 -7.331 1.00 0.00 C ATOM 190 C MET A 13 4.865 2.735 -6.181 1.00 0.00 C ATOM 191 O MET A 13 6.062 2.704 -5.905 1.00 0.00 O ATOM 192 CB MET A 13 4.922 5.019 -7.203 1.00 0.00 C ATOM 193 CG MET A 13 4.885 5.808 -8.502 1.00 0.00 C ATOM 194 SD MET A 13 6.318 5.490 -9.549 1.00 0.00 S ATOM 195 CE MET A 13 7.481 6.689 -8.904 1.00 0.00 C ATOM 0 H MET A 13 2.478 4.103 -6.550 1.00 0.00 H new ATOM 0 HA MET A 13 4.698 3.164 -8.269 1.00 0.00 H new ATOM 0 HB2 MET A 13 4.357 5.559 -6.443 1.00 0.00 H new ATOM 0 HB3 MET A 13 5.952 4.960 -6.853 1.00 0.00 H new ATOM 0 HG2 MET A 13 3.977 5.556 -9.050 1.00 0.00 H new ATOM 0 HG3 MET A 13 4.835 6.873 -8.274 1.00 0.00 H new ATOM 0 HE1 MET A 13 8.421 6.616 -9.452 1.00 0.00 H new ATOM 0 HE2 MET A 13 7.071 7.692 -9.020 1.00 0.00 H new ATOM 0 HE3 MET A 13 7.661 6.490 -7.847 1.00 0.00 H new ATOM 205 N LYS A 14 3.945 2.033 -5.517 1.00 0.00 N ATOM 206 CA LYS A 14 4.289 1.159 -4.396 1.00 0.00 C ATOM 207 C LYS A 14 4.580 1.969 -3.132 1.00 0.00 C ATOM 208 O LYS A 14 5.300 1.514 -2.243 1.00 0.00 O ATOM 209 CB LYS A 14 5.475 0.242 -4.760 1.00 0.00 C ATOM 210 CG LYS A 14 6.846 0.741 -4.309 1.00 0.00 C ATOM 211 CD LYS A 14 7.360 -0.043 -3.112 1.00 0.00 C ATOM 212 CE LYS A 14 8.177 0.836 -2.179 1.00 0.00 C ATOM 213 NZ LYS A 14 9.237 0.064 -1.475 1.00 0.00 N ATOM 0 H LYS A 14 2.950 2.054 -5.739 1.00 0.00 H new ATOM 0 HA LYS A 14 3.428 0.525 -4.187 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.302 -0.741 -4.321 1.00 0.00 H new ATOM 0 HB3 LYS A 14 5.492 0.110 -5.842 1.00 0.00 H new ATOM 0 HG2 LYS A 14 7.554 0.655 -5.133 1.00 0.00 H new ATOM 0 HG3 LYS A 14 6.783 1.798 -4.052 1.00 0.00 H new ATOM 0 HD2 LYS A 14 6.518 -0.470 -2.567 1.00 0.00 H new ATOM 0 HD3 LYS A 14 7.972 -0.876 -3.457 1.00 0.00 H new ATOM 0 HE2 LYS A 14 8.635 1.644 -2.750 1.00 0.00 H new ATOM 0 HE3 LYS A 14 7.517 1.298 -1.445 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 9.771 0.700 -0.849 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 8.799 -0.691 -0.910 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 9.882 -0.356 -2.174 1.00 0.00 H new ATOM 227 N ASN A 15 4.008 3.167 -3.055 1.00 0.00 N ATOM 228 CA ASN A 15 4.197 4.033 -1.904 1.00 0.00 C ATOM 229 C ASN A 15 3.565 3.420 -0.658 1.00 0.00 C ATOM 230 O ASN A 15 2.494 3.841 -0.220 1.00 0.00 O ATOM 231 CB ASN A 15 3.585 5.406 -2.181 1.00 0.00 C ATOM 232 CG ASN A 15 3.909 5.918 -3.572 1.00 0.00 C ATOM 233 OD1 ASN A 15 5.064 5.907 -3.997 1.00 0.00 O ATOM 234 ND2 ASN A 15 2.887 6.372 -4.289 1.00 0.00 N ATOM 0 H ASN A 15 3.408 3.558 -3.781 1.00 0.00 H new ATOM 0 HA ASN A 15 5.267 4.146 -1.726 1.00 0.00 H new ATOM 0 HB2 ASN A 15 2.503 5.348 -2.062 1.00 0.00 H new ATOM 0 HB3 ASN A 15 3.950 6.119 -1.441 1.00 0.00 H new ATOM 0 HD21 ASN A 15 3.044 6.730 -5.231 1.00 0.00 H new ATOM 0 HD22 ASN A 15 1.945 6.363 -3.897 1.00 0.00 H new ATOM 241 N VAL A 16 4.234 2.418 -0.097 1.00 0.00 N ATOM 242 CA VAL A 16 3.742 1.735 1.096 1.00 0.00 C ATOM 243 C VAL A 16 3.335 2.726 2.182 1.00 0.00 C ATOM 244 O VAL A 16 2.310 2.550 2.841 1.00 0.00 O ATOM 245 CB VAL A 16 4.797 0.773 1.668 1.00 0.00 C ATOM 246 CG1 VAL A 16 4.199 -0.079 2.778 1.00 0.00 C ATOM 247 CG2 VAL A 16 5.377 -0.102 0.567 1.00 0.00 C ATOM 0 H VAL A 16 5.121 2.059 -0.450 1.00 0.00 H new ATOM 0 HA VAL A 16 2.866 1.165 0.787 1.00 0.00 H new ATOM 0 HB VAL A 16 5.607 1.365 2.093 1.00 0.00 H new ATOM 0 HG11 VAL A 16 4.961 -0.753 3.170 1.00 0.00 H new ATOM 0 HG12 VAL A 16 3.839 0.567 3.579 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.368 -0.662 2.381 1.00 0.00 H new ATOM 0 HG21 VAL A 16 6.121 -0.776 0.992 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.579 -0.686 0.108 1.00 0.00 H new ATOM 0 HG23 VAL A 16 5.847 0.528 -0.189 1.00 0.00 H new ATOM 257 N LEU A 17 4.142 3.766 2.367 1.00 0.00 N ATOM 258 CA LEU A 17 3.857 4.779 3.376 1.00 0.00 C ATOM 259 C LEU A 17 2.508 5.435 3.117 1.00 0.00 C ATOM 260 O LEU A 17 1.779 5.780 4.047 1.00 0.00 O ATOM 261 CB LEU A 17 4.960 5.838 3.396 1.00 0.00 C ATOM 262 CG LEU A 17 6.158 5.509 4.288 1.00 0.00 C ATOM 263 CD1 LEU A 17 7.407 6.218 3.788 1.00 0.00 C ATOM 264 CD2 LEU A 17 5.868 5.891 5.732 1.00 0.00 C ATOM 0 H LEU A 17 4.996 3.929 1.833 1.00 0.00 H new ATOM 0 HA LEU A 17 3.822 4.288 4.349 1.00 0.00 H new ATOM 0 HB2 LEU A 17 5.316 5.989 2.377 1.00 0.00 H new ATOM 0 HB3 LEU A 17 4.529 6.783 3.726 1.00 0.00 H new ATOM 0 HG LEU A 17 6.334 4.434 4.245 1.00 0.00 H new ATOM 0 HD11 LEU A 17 8.249 5.972 4.435 1.00 0.00 H new ATOM 0 HD12 LEU A 17 7.626 5.896 2.770 1.00 0.00 H new ATOM 0 HD13 LEU A 17 7.243 7.296 3.800 1.00 0.00 H new ATOM 0 HD21 LEU A 17 6.731 5.650 6.353 1.00 0.00 H new ATOM 0 HD22 LEU A 17 5.665 6.960 5.792 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.999 5.337 6.088 1.00 0.00 H new ATOM 276 N ASN A 18 2.184 5.593 1.844 1.00 0.00 N ATOM 277 CA ASN A 18 0.921 6.197 1.441 1.00 0.00 C ATOM 278 C ASN A 18 -0.231 5.217 1.629 1.00 0.00 C ATOM 279 O ASN A 18 -1.366 5.616 1.893 1.00 0.00 O ATOM 280 CB ASN A 18 0.989 6.652 -0.019 1.00 0.00 C ATOM 281 CG ASN A 18 0.771 8.145 -0.171 1.00 0.00 C ATOM 282 OD1 ASN A 18 -0.346 8.639 -0.020 1.00 0.00 O ATOM 283 ND2 ASN A 18 1.841 8.871 -0.473 1.00 0.00 N ATOM 0 H ASN A 18 2.781 5.310 1.067 1.00 0.00 H new ATOM 0 HA ASN A 18 0.743 7.066 2.074 1.00 0.00 H new ATOM 0 HB2 ASN A 18 1.961 6.385 -0.435 1.00 0.00 H new ATOM 0 HB3 ASN A 18 0.237 6.117 -0.599 1.00 0.00 H new ATOM 0 HD21 ASN A 18 1.756 9.881 -0.589 1.00 0.00 H new ATOM 0 HD22 ASN A 18 2.748 8.419 -0.589 1.00 0.00 H new ATOM 290 N HIS A 19 0.070 3.931 1.485 1.00 0.00 N ATOM 291 CA HIS A 19 -0.938 2.888 1.630 1.00 0.00 C ATOM 292 C HIS A 19 -1.223 2.604 3.105 1.00 0.00 C ATOM 293 O HIS A 19 -2.357 2.737 3.563 1.00 0.00 O ATOM 294 CB HIS A 19 -0.484 1.612 0.905 1.00 0.00 C ATOM 295 CG HIS A 19 -1.075 0.347 1.455 1.00 0.00 C ATOM 296 ND1 HIS A 19 -2.354 -0.048 1.150 1.00 0.00 N ATOM 297 CD2 HIS A 19 -0.524 -0.565 2.294 1.00 0.00 C ATOM 298 CE1 HIS A 19 -2.553 -1.173 1.803 1.00 0.00 C ATOM 299 NE2 HIS A 19 -1.472 -1.531 2.509 1.00 0.00 N ATOM 0 H HIS A 19 1.005 3.586 1.268 1.00 0.00 H new ATOM 0 HA HIS A 19 -1.865 3.236 1.175 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -0.747 1.694 -0.150 1.00 0.00 H new ATOM 0 HB3 HIS A 19 0.603 1.545 0.958 1.00 0.00 H new ATOM 0 HD2 HIS A 19 0.471 -0.536 2.713 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -3.473 -1.738 1.774 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -1.374 -2.361 3.093 1.00 0.00 H new ATOM 307 N MET A 20 -0.192 2.211 3.843 1.00 0.00 N ATOM 308 CA MET A 20 -0.343 1.908 5.263 1.00 0.00 C ATOM 309 C MET A 20 -0.965 3.080 6.020 1.00 0.00 C ATOM 310 O MET A 20 -1.543 2.899 7.092 1.00 0.00 O ATOM 311 CB MET A 20 1.012 1.551 5.876 1.00 0.00 C ATOM 312 CG MET A 20 1.379 0.083 5.728 1.00 0.00 C ATOM 313 SD MET A 20 2.877 -0.352 6.632 1.00 0.00 S ATOM 314 CE MET A 20 3.011 -2.096 6.246 1.00 0.00 C ATOM 0 H MET A 20 0.756 2.095 3.484 1.00 0.00 H new ATOM 0 HA MET A 20 -1.014 1.054 5.351 1.00 0.00 H new ATOM 0 HB2 MET A 20 1.785 2.159 5.407 1.00 0.00 H new ATOM 0 HB3 MET A 20 1.002 1.809 6.935 1.00 0.00 H new ATOM 0 HG2 MET A 20 0.553 -0.532 6.084 1.00 0.00 H new ATOM 0 HG3 MET A 20 1.516 -0.149 4.672 1.00 0.00 H new ATOM 0 HE1 MET A 20 3.604 -2.594 7.013 1.00 0.00 H new ATOM 0 HE2 MET A 20 2.016 -2.539 6.212 1.00 0.00 H new ATOM 0 HE3 MET A 20 3.495 -2.218 5.277 1.00 0.00 H new ATOM 324 N THR A 21 -0.839 4.279 5.461 1.00 0.00 N ATOM 325 CA THR A 21 -1.385 5.474 6.089 1.00 0.00 C ATOM 326 C THR A 21 -2.916 5.471 6.055 1.00 0.00 C ATOM 327 O THR A 21 -3.559 6.191 6.818 1.00 0.00 O ATOM 328 CB THR A 21 -0.823 6.729 5.401 1.00 0.00 C ATOM 329 OG1 THR A 21 0.159 7.344 6.215 1.00 0.00 O ATOM 330 CG2 THR A 21 -1.865 7.785 5.079 1.00 0.00 C ATOM 0 H THR A 21 -0.364 4.448 4.575 1.00 0.00 H new ATOM 0 HA THR A 21 -1.084 5.481 7.136 1.00 0.00 H new ATOM 0 HB THR A 21 -0.407 6.365 4.461 1.00 0.00 H new ATOM 0 HG1 THR A 21 1.050 7.139 5.863 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.384 8.635 4.596 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.615 7.364 4.410 1.00 0.00 H new ATOM 0 HG23 THR A 21 -2.345 8.115 6.000 1.00 0.00 H new ATOM 338 N HIS A 22 -3.495 4.668 5.165 1.00 0.00 N ATOM 339 CA HIS A 22 -4.951 4.597 5.045 1.00 0.00 C ATOM 340 C HIS A 22 -5.458 3.160 4.991 1.00 0.00 C ATOM 341 O HIS A 22 -6.666 2.925 5.004 1.00 0.00 O ATOM 342 CB HIS A 22 -5.418 5.340 3.791 1.00 0.00 C ATOM 343 CG HIS A 22 -4.873 4.785 2.504 1.00 0.00 C ATOM 344 ND1 HIS A 22 -4.662 5.569 1.390 1.00 0.00 N ATOM 345 CD2 HIS A 22 -4.492 3.527 2.148 1.00 0.00 C ATOM 346 CE1 HIS A 22 -4.180 4.825 0.413 1.00 0.00 C ATOM 347 NE2 HIS A 22 -4.064 3.584 0.846 1.00 0.00 N ATOM 0 H HIS A 22 -2.985 4.063 4.522 1.00 0.00 H new ATOM 0 HA HIS A 22 -5.364 5.068 5.937 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -6.507 5.314 3.752 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -5.127 6.387 3.874 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -4.521 2.648 2.774 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -3.923 5.174 -0.576 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -3.713 2.796 0.302 1.00 0.00 H new ATOM 356 N CYS A 23 -4.546 2.204 4.900 1.00 0.00 N ATOM 357 CA CYS A 23 -4.918 0.813 4.809 1.00 0.00 C ATOM 358 C CYS A 23 -4.403 0.022 6.008 1.00 0.00 C ATOM 359 O CYS A 23 -3.412 0.399 6.633 1.00 0.00 O ATOM 360 CB CYS A 23 -4.346 0.257 3.516 1.00 0.00 C ATOM 361 SG CYS A 23 -5.515 0.246 2.115 1.00 0.00 S ATOM 0 H CYS A 23 -3.540 2.374 4.888 1.00 0.00 H new ATOM 0 HA CYS A 23 -6.004 0.724 4.812 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -3.471 0.845 3.238 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -4.002 -0.762 3.694 1.00 0.00 H new ATOM 366 N GLN A 24 -5.082 -1.076 6.322 1.00 0.00 N ATOM 367 CA GLN A 24 -4.693 -1.920 7.445 1.00 0.00 C ATOM 368 C GLN A 24 -3.834 -3.090 6.975 1.00 0.00 C ATOM 369 O GLN A 24 -3.642 -3.286 5.775 1.00 0.00 O ATOM 370 CB GLN A 24 -5.934 -2.443 8.171 1.00 0.00 C ATOM 371 CG GLN A 24 -6.677 -1.373 8.954 1.00 0.00 C ATOM 372 CD GLN A 24 -7.926 -1.905 9.628 1.00 0.00 C ATOM 373 OE1 GLN A 24 -8.195 -3.106 9.603 1.00 0.00 O ATOM 374 NE2 GLN A 24 -8.698 -1.010 10.234 1.00 0.00 N ATOM 0 H GLN A 24 -5.904 -1.402 5.814 1.00 0.00 H new ATOM 0 HA GLN A 24 -4.105 -1.315 8.135 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -6.613 -2.884 7.441 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -5.637 -3.240 8.853 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -6.012 -0.953 9.709 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -6.950 -0.560 8.282 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -8.436 -0.024 10.230 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -9.553 -1.308 10.704 1.00 0.00 H new ATOM 383 N ALA A 25 -3.320 -3.862 7.933 1.00 0.00 N ATOM 384 CA ALA A 25 -2.476 -5.020 7.636 1.00 0.00 C ATOM 385 C ALA A 25 -1.024 -4.603 7.434 1.00 0.00 C ATOM 386 O ALA A 25 -0.742 -3.474 7.034 1.00 0.00 O ATOM 387 CB ALA A 25 -2.989 -5.775 6.415 1.00 0.00 C ATOM 0 H ALA A 25 -3.475 -3.704 8.929 1.00 0.00 H new ATOM 0 HA ALA A 25 -2.522 -5.690 8.495 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -2.343 -6.630 6.218 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -4.005 -6.123 6.603 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -2.987 -5.112 5.550 1.00 0.00 H new ATOM 393 N GLY A 26 -0.105 -5.522 7.713 1.00 0.00 N ATOM 394 CA GLY A 26 1.307 -5.231 7.556 1.00 0.00 C ATOM 395 C GLY A 26 2.005 -5.007 8.884 1.00 0.00 C ATOM 396 O GLY A 26 2.935 -4.206 8.977 1.00 0.00 O ATOM 0 H GLY A 26 -0.314 -6.463 8.045 1.00 0.00 H new ATOM 0 HA2 GLY A 26 1.788 -6.056 7.031 1.00 0.00 H new ATOM 0 HA3 GLY A 26 1.425 -4.344 6.933 1.00 0.00 H new ATOM 400 N LYS A 27 1.554 -5.717 9.913 1.00 0.00 N ATOM 401 CA LYS A 27 2.141 -5.592 11.242 1.00 0.00 C ATOM 402 C LYS A 27 2.010 -4.165 11.763 1.00 0.00 C ATOM 403 O LYS A 27 1.044 -3.893 12.507 1.00 0.00 O ATOM 404 CB LYS A 27 3.614 -6.004 11.213 1.00 0.00 C ATOM 405 CG LYS A 27 4.158 -6.416 12.571 1.00 0.00 C ATOM 406 CD LYS A 27 5.501 -7.116 12.444 1.00 0.00 C ATOM 407 CE LYS A 27 5.331 -8.599 12.156 1.00 0.00 C ATOM 408 NZ LYS A 27 5.420 -9.420 13.395 1.00 0.00 N ATOM 409 OXT LYS A 27 2.875 -3.330 11.424 1.00 1.00 O ATOM 0 H LYS A 27 0.785 -6.384 9.852 1.00 0.00 H new ATOM 0 HA LYS A 27 1.599 -6.256 11.915 1.00 0.00 H new ATOM 0 HB2 LYS A 27 3.737 -6.832 10.515 1.00 0.00 H new ATOM 0 HB3 LYS A 27 4.207 -5.174 10.830 1.00 0.00 H new ATOM 0 HG2 LYS A 27 4.264 -5.535 13.204 1.00 0.00 H new ATOM 0 HG3 LYS A 27 3.446 -7.079 13.063 1.00 0.00 H new ATOM 0 HD2 LYS A 27 6.080 -6.653 11.645 1.00 0.00 H new ATOM 0 HD3 LYS A 27 6.069 -6.986 13.365 1.00 0.00 H new ATOM 0 HE2 LYS A 27 4.366 -8.767 11.678 1.00 0.00 H new ATOM 0 HE3 LYS A 27 6.097 -8.922 11.451 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 5.299 -10.425 13.155 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 6.350 -9.280 13.838 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 4.673 -9.130 14.058 1.00 0.00 H new TER 423 LYS A 27 HETATM 424 ZN ZN A 28 -4.140 0.096 0.274 1.00 1.00 ZN