USER MOD reduce.3.24.130724 H: found=0, std=0, add=214, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 214 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 22 HIS HE2 : A 22 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD NoAdj-H: A 26 HIS HE2 : A 26 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD Single : A 1 HIS : no HD1:sc= -0.0317 X(o=-0.032,f=0) USER MOD Single : A 1 HIS N :NH3+ 134:sc= 0.0113 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ -162:sc= -0.356 (180deg=-0.759) USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=-0.23) USER MOD Single : A 18 SER OG : rot 86:sc= 1.23 USER MOD Single : A 21 GLN :FLIP amide:sc= -0.955 F(o=-2.4!,f=-0.96) USER MOD Single : A 27 THR OG1 : rot -71:sc= 1.18 USER MOD Single : A 29 GLN : amide:sc= -0.256 K(o=-0.26,f=-1.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -15.766 0.193 1.298 1.00 3.19 N ATOM 2 CA HIS A 1 -15.089 0.024 -0.006 1.00 2.65 C ATOM 3 C HIS A 1 -13.582 -0.083 0.183 1.00 2.25 C ATOM 4 O HIS A 1 -12.997 0.644 0.984 1.00 2.59 O ATOM 5 CB HIS A 1 -15.425 1.188 -0.960 1.00 3.09 C ATOM 6 CG HIS A 1 -14.959 2.543 -0.495 1.00 3.82 C ATOM 7 ND1 HIS A 1 -15.775 3.438 0.162 1.00 4.55 N ATOM 8 CD2 HIS A 1 -13.756 3.156 -0.611 1.00 4.47 C ATOM 9 CE1 HIS A 1 -15.097 4.539 0.429 1.00 5.41 C ATOM 10 NE2 HIS A 1 -13.868 4.392 -0.029 1.00 5.39 N ATOM 0 H1 HIS A 1 -16.470 0.955 1.227 1.00 3.19 H new ATOM 0 H2 HIS A 1 -16.241 -0.694 1.560 1.00 3.19 H new ATOM 0 H3 HIS A 1 -15.063 0.438 2.025 1.00 3.19 H new ATOM 0 HA HIS A 1 -15.453 -0.901 -0.454 1.00 2.65 H new ATOM 0 HB2 HIS A 1 -14.980 0.981 -1.933 1.00 3.09 H new ATOM 0 HB3 HIS A 1 -16.505 1.221 -1.104 1.00 3.09 H new ATOM 0 HD2 HIS A 1 -12.872 2.746 -1.076 1.00 4.47 H new ATOM 0 HE1 HIS A 1 -15.482 5.411 0.936 1.00 5.41 H new ATOM 0 HE2 HIS A 1 -13.123 5.085 0.039 1.00 5.39 H new ATOM 21 N ILE A 2 -12.967 -1.005 -0.536 1.00 1.94 N ATOM 22 CA ILE A 2 -11.517 -1.107 -0.565 1.00 1.74 C ATOM 23 C ILE A 2 -10.983 -0.450 -1.832 1.00 1.32 C ATOM 24 O ILE A 2 -11.408 -0.765 -2.941 1.00 1.66 O ATOM 25 CB ILE A 2 -11.027 -2.576 -0.440 1.00 2.25 C ATOM 26 CG1 ILE A 2 -11.981 -3.569 -1.123 1.00 2.50 C ATOM 27 CG2 ILE A 2 -10.856 -2.946 1.024 1.00 3.02 C ATOM 28 CD1 ILE A 2 -11.783 -3.698 -2.618 1.00 2.80 C ATOM 0 H ILE A 2 -13.450 -1.696 -1.110 1.00 1.94 H new ATOM 0 HA ILE A 2 -11.123 -0.579 0.304 1.00 1.74 H new ATOM 0 HB ILE A 2 -10.067 -2.641 -0.951 1.00 2.25 H new ATOM 0 HG12 ILE A 2 -11.853 -4.550 -0.666 1.00 2.50 H new ATOM 0 HG13 ILE A 2 -13.008 -3.259 -0.930 1.00 2.50 H new ATOM 0 HG21 ILE A 2 -10.512 -3.978 1.101 1.00 3.02 H new ATOM 0 HG22 ILE A 2 -10.122 -2.284 1.483 1.00 3.02 H new ATOM 0 HG23 ILE A 2 -11.811 -2.842 1.539 1.00 3.02 H new ATOM 0 HD11 ILE A 2 -12.496 -4.418 -3.019 1.00 2.80 H new ATOM 0 HD12 ILE A 2 -11.941 -2.729 -3.091 1.00 2.80 H new ATOM 0 HD13 ILE A 2 -10.768 -4.040 -2.822 1.00 2.80 H new ATOM 40 N LEU A 3 -10.065 0.490 -1.655 1.00 1.06 N ATOM 41 CA LEU A 3 -9.614 1.320 -2.761 1.00 1.17 C ATOM 42 C LEU A 3 -8.440 0.671 -3.487 1.00 0.96 C ATOM 43 O LEU A 3 -8.573 0.223 -4.621 1.00 1.32 O ATOM 44 CB LEU A 3 -9.216 2.709 -2.249 1.00 1.68 C ATOM 45 CG LEU A 3 -9.604 3.886 -3.150 1.00 2.13 C ATOM 46 CD1 LEU A 3 -9.091 5.192 -2.565 1.00 2.91 C ATOM 47 CD2 LEU A 3 -9.079 3.691 -4.562 1.00 2.44 C ATOM 0 H LEU A 3 -9.620 0.696 -0.760 1.00 1.06 H new ATOM 0 HA LEU A 3 -10.437 1.423 -3.468 1.00 1.17 H new ATOM 0 HB2 LEU A 3 -9.671 2.859 -1.270 1.00 1.68 H new ATOM 0 HB3 LEU A 3 -8.136 2.727 -2.104 1.00 1.68 H new ATOM 0 HG LEU A 3 -10.692 3.930 -3.200 1.00 2.13 H new ATOM 0 HD11 LEU A 3 -9.375 6.019 -3.216 1.00 2.91 H new ATOM 0 HD12 LEU A 3 -9.525 5.343 -1.577 1.00 2.91 H new ATOM 0 HD13 LEU A 3 -8.005 5.152 -2.482 1.00 2.91 H new ATOM 0 HD21 LEU A 3 -9.369 4.541 -5.179 1.00 2.44 H new ATOM 0 HD22 LEU A 3 -7.992 3.614 -4.539 1.00 2.44 H new ATOM 0 HD23 LEU A 3 -9.498 2.777 -4.983 1.00 2.44 H new ATOM 59 N TYR A 4 -7.292 0.620 -2.835 1.00 0.65 N ATOM 60 CA TYR A 4 -6.108 0.046 -3.452 1.00 0.52 C ATOM 61 C TYR A 4 -5.510 -1.032 -2.576 1.00 0.49 C ATOM 62 O TYR A 4 -5.561 -0.952 -1.347 1.00 0.78 O ATOM 63 CB TYR A 4 -5.060 1.117 -3.741 1.00 0.71 C ATOM 64 CG TYR A 4 -5.384 1.967 -4.945 1.00 0.99 C ATOM 65 CD1 TYR A 4 -5.487 1.394 -6.204 1.00 1.14 C ATOM 66 CD2 TYR A 4 -5.582 3.335 -4.828 1.00 1.32 C ATOM 67 CE1 TYR A 4 -5.776 2.157 -7.314 1.00 1.50 C ATOM 68 CE2 TYR A 4 -5.872 4.108 -5.936 1.00 1.64 C ATOM 69 CZ TYR A 4 -5.969 3.514 -7.175 1.00 1.70 C ATOM 70 OH TYR A 4 -6.260 4.279 -8.281 1.00 2.08 O ATOM 0 H TYR A 4 -7.154 0.966 -1.886 1.00 0.65 H new ATOM 0 HA TYR A 4 -6.418 -0.400 -4.397 1.00 0.52 H new ATOM 0 HB2 TYR A 4 -4.960 1.761 -2.868 1.00 0.71 H new ATOM 0 HB3 TYR A 4 -4.094 0.636 -3.895 1.00 0.71 H new ATOM 0 HD1 TYR A 4 -5.338 0.330 -6.316 1.00 1.14 H new ATOM 0 HD2 TYR A 4 -5.508 3.802 -3.857 1.00 1.32 H new ATOM 0 HE1 TYR A 4 -5.851 1.694 -8.287 1.00 1.50 H new ATOM 0 HE2 TYR A 4 -6.022 5.172 -5.831 1.00 1.64 H new ATOM 0 HH TYR A 4 -6.368 5.215 -8.012 1.00 2.08 H new ATOM 80 N ALA A 5 -4.941 -2.037 -3.213 1.00 0.32 N ATOM 81 CA ALA A 5 -4.368 -3.152 -2.498 1.00 0.28 C ATOM 82 C ALA A 5 -2.903 -3.335 -2.851 1.00 0.24 C ATOM 83 O ALA A 5 -2.545 -3.528 -4.016 1.00 0.35 O ATOM 84 CB ALA A 5 -5.151 -4.422 -2.789 1.00 0.33 C ATOM 0 H ALA A 5 -4.865 -2.101 -4.228 1.00 0.32 H new ATOM 0 HA ALA A 5 -4.429 -2.939 -1.431 1.00 0.28 H new ATOM 0 HB1 ALA A 5 -4.708 -5.255 -2.244 1.00 0.33 H new ATOM 0 HB2 ALA A 5 -6.186 -4.291 -2.474 1.00 0.33 H new ATOM 0 HB3 ALA A 5 -5.121 -4.631 -3.858 1.00 0.33 H new ATOM 90 N CYS A 6 -2.060 -3.245 -1.839 1.00 0.18 N ATOM 91 CA CYS A 6 -0.648 -3.522 -1.987 1.00 0.19 C ATOM 92 C CYS A 6 -0.462 -5.019 -2.208 1.00 0.20 C ATOM 93 O CYS A 6 -0.876 -5.835 -1.377 1.00 0.24 O ATOM 94 CB CYS A 6 0.091 -3.065 -0.737 1.00 0.22 C ATOM 95 SG CYS A 6 1.882 -3.204 -0.832 1.00 0.37 S ATOM 0 H CYS A 6 -2.337 -2.978 -0.894 1.00 0.18 H new ATOM 0 HA CYS A 6 -0.242 -2.983 -2.843 1.00 0.19 H new ATOM 0 HB2 CYS A 6 -0.169 -2.026 -0.537 1.00 0.22 H new ATOM 0 HB3 CYS A 6 -0.261 -3.651 0.112 1.00 0.22 H new ATOM 100 N ASP A 7 0.139 -5.377 -3.333 1.00 0.36 N ATOM 101 CA ASP A 7 0.253 -6.778 -3.728 1.00 0.49 C ATOM 102 C ASP A 7 1.336 -7.491 -2.920 1.00 0.48 C ATOM 103 O ASP A 7 2.176 -6.837 -2.301 1.00 0.45 O ATOM 104 CB ASP A 7 0.542 -6.872 -5.234 1.00 0.69 C ATOM 105 CG ASP A 7 0.560 -8.296 -5.750 1.00 1.30 C ATOM 106 OD1 ASP A 7 1.665 -8.853 -5.947 1.00 1.65 O ATOM 107 OD2 ASP A 7 -0.527 -8.868 -5.953 1.00 2.05 O ATOM 0 H ASP A 7 0.556 -4.718 -3.991 1.00 0.36 H new ATOM 0 HA ASP A 7 -0.693 -7.277 -3.519 1.00 0.49 H new ATOM 0 HB2 ASP A 7 -0.213 -6.305 -5.778 1.00 0.69 H new ATOM 0 HB3 ASP A 7 1.504 -6.404 -5.443 1.00 0.69 H new ATOM 112 N SER A 8 1.271 -8.827 -2.905 1.00 0.58 N ATOM 113 CA SER A 8 2.243 -9.682 -2.218 1.00 0.64 C ATOM 114 C SER A 8 1.963 -9.746 -0.716 1.00 0.68 C ATOM 115 O SER A 8 1.903 -10.831 -0.139 1.00 1.11 O ATOM 116 CB SER A 8 3.688 -9.228 -2.487 1.00 0.69 C ATOM 117 OG SER A 8 4.621 -10.198 -2.038 1.00 1.41 O ATOM 0 H SER A 8 0.533 -9.350 -3.376 1.00 0.58 H new ATOM 0 HA SER A 8 2.131 -10.687 -2.625 1.00 0.64 H new ATOM 0 HB2 SER A 8 3.825 -9.054 -3.554 1.00 0.69 H new ATOM 0 HB3 SER A 8 3.874 -8.280 -1.983 1.00 0.69 H new ATOM 0 HG SER A 8 5.532 -9.886 -2.222 1.00 1.41 H new ATOM 123 N CYS A 9 1.774 -8.592 -0.090 1.00 0.36 N ATOM 124 CA CYS A 9 1.519 -8.545 1.347 1.00 0.38 C ATOM 125 C CYS A 9 0.017 -8.524 1.639 1.00 0.37 C ATOM 126 O CYS A 9 -0.439 -9.022 2.670 1.00 0.49 O ATOM 127 CB CYS A 9 2.213 -7.326 1.961 1.00 0.39 C ATOM 128 SG CYS A 9 3.037 -6.305 0.732 1.00 0.72 S ATOM 0 H CYS A 9 1.792 -7.681 -0.549 1.00 0.36 H new ATOM 0 HA CYS A 9 1.929 -9.447 1.802 1.00 0.38 H new ATOM 0 HB2 CYS A 9 1.477 -6.724 2.493 1.00 0.39 H new ATOM 0 HB3 CYS A 9 2.943 -7.661 2.698 1.00 0.39 H new ATOM 133 N GLY A 10 -0.742 -7.959 0.704 1.00 0.32 N ATOM 134 CA GLY A 10 -2.189 -7.930 0.823 1.00 0.34 C ATOM 135 C GLY A 10 -2.677 -6.781 1.678 1.00 0.34 C ATOM 136 O GLY A 10 -3.590 -6.942 2.486 1.00 0.62 O ATOM 0 H GLY A 10 -0.377 -7.518 -0.140 1.00 0.32 H new ATOM 0 HA2 GLY A 10 -2.631 -7.852 -0.171 1.00 0.34 H new ATOM 0 HA3 GLY A 10 -2.534 -8.870 1.253 1.00 0.34 H new ATOM 140 N ASP A 11 -2.080 -5.615 1.490 1.00 0.17 N ATOM 141 CA ASP A 11 -2.413 -4.449 2.303 1.00 0.23 C ATOM 142 C ASP A 11 -3.469 -3.602 1.601 1.00 0.26 C ATOM 143 O ASP A 11 -3.185 -2.964 0.591 1.00 0.47 O ATOM 144 CB ASP A 11 -1.160 -3.605 2.567 1.00 0.33 C ATOM 145 CG ASP A 11 0.054 -4.440 2.911 1.00 0.78 C ATOM 146 OD1 ASP A 11 0.133 -4.925 4.068 1.00 0.83 O ATOM 147 OD2 ASP A 11 0.929 -4.624 2.045 1.00 1.24 O ATOM 0 H ASP A 11 -1.363 -5.448 0.784 1.00 0.17 H new ATOM 0 HA ASP A 11 -2.811 -4.796 3.257 1.00 0.23 H new ATOM 0 HB2 ASP A 11 -0.942 -3.003 1.685 1.00 0.33 H new ATOM 0 HB3 ASP A 11 -1.361 -2.912 3.384 1.00 0.33 H new ATOM 152 N LYS A 12 -4.684 -3.600 2.132 1.00 0.30 N ATOM 153 CA LYS A 12 -5.791 -2.878 1.512 1.00 0.35 C ATOM 154 C LYS A 12 -6.003 -1.520 2.176 1.00 0.28 C ATOM 155 O LYS A 12 -6.432 -1.437 3.328 1.00 0.34 O ATOM 156 CB LYS A 12 -7.085 -3.702 1.580 1.00 0.52 C ATOM 157 CG LYS A 12 -7.207 -4.770 0.497 1.00 0.84 C ATOM 158 CD LYS A 12 -6.186 -5.889 0.662 1.00 1.06 C ATOM 159 CE LYS A 12 -6.723 -7.054 1.485 1.00 1.53 C ATOM 160 NZ LYS A 12 -7.024 -6.684 2.897 1.00 2.22 N ATOM 0 H LYS A 12 -4.930 -4.090 2.992 1.00 0.30 H new ATOM 0 HA LYS A 12 -5.533 -2.714 0.466 1.00 0.35 H new ATOM 0 HB2 LYS A 12 -7.145 -4.183 2.556 1.00 0.52 H new ATOM 0 HB3 LYS A 12 -7.937 -3.026 1.505 1.00 0.52 H new ATOM 0 HG2 LYS A 12 -8.211 -5.193 0.520 1.00 0.84 H new ATOM 0 HG3 LYS A 12 -7.079 -4.307 -0.481 1.00 0.84 H new ATOM 0 HD2 LYS A 12 -5.887 -6.251 -0.322 1.00 1.06 H new ATOM 0 HD3 LYS A 12 -5.291 -5.492 1.141 1.00 1.06 H new ATOM 0 HE2 LYS A 12 -7.629 -7.436 1.015 1.00 1.53 H new ATOM 0 HE3 LYS A 12 -5.994 -7.864 1.476 1.00 1.53 H new ATOM 0 HZ1 LYS A 12 -7.088 -7.546 3.476 1.00 2.22 H new ATOM 0 HZ2 LYS A 12 -6.266 -6.075 3.266 1.00 2.22 H new ATOM 0 HZ3 LYS A 12 -7.929 -6.173 2.937 1.00 2.22 H new ATOM 174 N PHE A 13 -5.672 -0.463 1.451 1.00 0.25 N ATOM 175 CA PHE A 13 -5.856 0.900 1.937 1.00 0.25 C ATOM 176 C PHE A 13 -7.084 1.545 1.308 1.00 0.26 C ATOM 177 O PHE A 13 -7.475 1.205 0.189 1.00 0.41 O ATOM 178 CB PHE A 13 -4.616 1.748 1.637 1.00 0.32 C ATOM 179 CG PHE A 13 -3.403 1.344 2.426 1.00 0.34 C ATOM 180 CD1 PHE A 13 -3.039 2.039 3.567 1.00 0.48 C ATOM 181 CD2 PHE A 13 -2.629 0.269 2.026 1.00 0.37 C ATOM 182 CE1 PHE A 13 -1.923 1.671 4.292 1.00 0.53 C ATOM 183 CE2 PHE A 13 -1.513 -0.105 2.748 1.00 0.42 C ATOM 184 CZ PHE A 13 -1.163 0.596 3.889 1.00 0.44 C ATOM 0 H PHE A 13 -5.271 -0.522 0.515 1.00 0.25 H new ATOM 0 HA PHE A 13 -6.004 0.851 3.016 1.00 0.25 H new ATOM 0 HB2 PHE A 13 -4.387 1.677 0.574 1.00 0.32 H new ATOM 0 HB3 PHE A 13 -4.843 2.794 1.846 1.00 0.32 H new ATOM 0 HD1 PHE A 13 -3.635 2.878 3.894 1.00 0.48 H new ATOM 0 HD2 PHE A 13 -2.901 -0.284 1.139 1.00 0.37 H new ATOM 0 HE1 PHE A 13 -1.646 2.227 5.176 1.00 0.53 H new ATOM 0 HE2 PHE A 13 -0.914 -0.943 2.423 1.00 0.42 H new ATOM 0 HZ PHE A 13 -0.296 0.301 4.462 1.00 0.44 H new ATOM 194 N LEU A 14 -7.684 2.486 2.028 1.00 0.28 N ATOM 195 CA LEU A 14 -8.812 3.254 1.507 1.00 0.37 C ATOM 196 C LEU A 14 -8.333 4.610 1.004 1.00 0.33 C ATOM 197 O LEU A 14 -9.104 5.566 0.912 1.00 0.52 O ATOM 198 CB LEU A 14 -9.896 3.440 2.576 1.00 0.57 C ATOM 199 CG LEU A 14 -10.798 2.225 2.835 1.00 1.15 C ATOM 200 CD1 LEU A 14 -10.015 1.073 3.452 1.00 1.91 C ATOM 201 CD2 LEU A 14 -11.962 2.616 3.729 1.00 1.81 C ATOM 0 H LEU A 14 -7.408 2.737 2.977 1.00 0.28 H new ATOM 0 HA LEU A 14 -9.248 2.697 0.677 1.00 0.37 H new ATOM 0 HB2 LEU A 14 -9.412 3.715 3.513 1.00 0.57 H new ATOM 0 HB3 LEU A 14 -10.526 4.280 2.284 1.00 0.57 H new ATOM 0 HG LEU A 14 -11.188 1.885 1.876 1.00 1.15 H new ATOM 0 HD11 LEU A 14 -10.683 0.229 3.623 1.00 1.91 H new ATOM 0 HD12 LEU A 14 -9.216 0.772 2.774 1.00 1.91 H new ATOM 0 HD13 LEU A 14 -9.585 1.393 4.401 1.00 1.91 H new ATOM 0 HD21 LEU A 14 -12.594 1.746 3.905 1.00 1.81 H new ATOM 0 HD22 LEU A 14 -11.581 2.986 4.681 1.00 1.81 H new ATOM 0 HD23 LEU A 14 -12.547 3.397 3.244 1.00 1.81 H new ATOM 213 N ASP A 15 -7.054 4.672 0.673 1.00 0.32 N ATOM 214 CA ASP A 15 -6.421 5.892 0.190 1.00 0.36 C ATOM 215 C ASP A 15 -5.323 5.519 -0.798 1.00 0.23 C ATOM 216 O ASP A 15 -4.735 4.442 -0.692 1.00 0.25 O ATOM 217 CB ASP A 15 -5.843 6.682 1.366 1.00 0.58 C ATOM 218 CG ASP A 15 -5.160 7.963 0.935 1.00 1.13 C ATOM 219 OD1 ASP A 15 -5.860 8.905 0.515 1.00 1.54 O ATOM 220 OD2 ASP A 15 -3.918 8.036 1.017 1.00 2.03 O ATOM 0 H ASP A 15 -6.421 3.874 0.731 1.00 0.32 H new ATOM 0 HA ASP A 15 -7.158 6.520 -0.311 1.00 0.36 H new ATOM 0 HB2 ASP A 15 -6.644 6.921 2.066 1.00 0.58 H new ATOM 0 HB3 ASP A 15 -5.128 6.057 1.901 1.00 0.58 H new ATOM 225 N ALA A 16 -5.046 6.404 -1.751 1.00 0.25 N ATOM 226 CA ALA A 16 -4.148 6.081 -2.849 1.00 0.28 C ATOM 227 C ALA A 16 -2.744 6.492 -2.484 1.00 0.21 C ATOM 228 O ALA A 16 -1.784 5.744 -2.645 1.00 0.23 O ATOM 229 CB ALA A 16 -4.593 6.777 -4.124 1.00 0.45 C ATOM 0 H ALA A 16 -5.431 7.348 -1.783 1.00 0.25 H new ATOM 0 HA ALA A 16 -4.172 5.006 -3.027 1.00 0.28 H new ATOM 0 HB1 ALA A 16 -3.909 6.524 -4.934 1.00 0.45 H new ATOM 0 HB2 ALA A 16 -5.600 6.451 -4.384 1.00 0.45 H new ATOM 0 HB3 ALA A 16 -4.589 7.856 -3.970 1.00 0.45 H new ATOM 235 N ASN A 17 -2.657 7.699 -1.973 1.00 0.22 N ATOM 236 CA ASN A 17 -1.417 8.261 -1.485 1.00 0.28 C ATOM 237 C ASN A 17 -0.759 7.328 -0.472 1.00 0.24 C ATOM 238 O ASN A 17 0.425 7.006 -0.579 1.00 0.28 O ATOM 239 CB ASN A 17 -1.731 9.598 -0.834 1.00 0.39 C ATOM 240 CG ASN A 17 -0.521 10.236 -0.173 1.00 0.59 C ATOM 241 OD1 ASN A 17 0.606 10.124 -0.662 1.00 1.06 O ATOM 242 ND2 ASN A 17 -0.742 10.890 0.955 1.00 1.45 N ATOM 0 H ASN A 17 -3.456 8.327 -1.883 1.00 0.22 H new ATOM 0 HA ASN A 17 -0.722 8.393 -2.314 1.00 0.28 H new ATOM 0 HB2 ASN A 17 -2.127 10.279 -1.588 1.00 0.39 H new ATOM 0 HB3 ASN A 17 -2.514 9.458 -0.088 1.00 0.39 H new ATOM 0 HD21 ASN A 17 0.035 11.324 1.453 1.00 1.45 H new ATOM 0 HD22 ASN A 17 -1.689 10.960 1.327 1.00 1.45 H new ATOM 249 N SER A 18 -1.550 6.886 0.497 1.00 0.20 N ATOM 250 CA SER A 18 -1.063 6.019 1.565 1.00 0.20 C ATOM 251 C SER A 18 -0.669 4.647 1.021 1.00 0.17 C ATOM 252 O SER A 18 0.223 3.995 1.553 1.00 0.24 O ATOM 253 CB SER A 18 -2.135 5.874 2.650 1.00 0.26 C ATOM 254 OG SER A 18 -2.599 7.147 3.076 1.00 1.05 O ATOM 0 H SER A 18 -2.541 7.116 0.566 1.00 0.20 H new ATOM 0 HA SER A 18 -0.174 6.476 2.000 1.00 0.20 H new ATOM 0 HB2 SER A 18 -2.970 5.288 2.266 1.00 0.26 H new ATOM 0 HB3 SER A 18 -1.726 5.328 3.500 1.00 0.26 H new ATOM 0 HG SER A 18 -3.321 7.446 2.485 1.00 1.05 H new ATOM 260 N LEU A 19 -1.327 4.223 -0.050 1.00 0.15 N ATOM 261 CA LEU A 19 -1.025 2.938 -0.667 1.00 0.16 C ATOM 262 C LEU A 19 0.293 3.012 -1.422 1.00 0.13 C ATOM 263 O LEU A 19 1.216 2.256 -1.145 1.00 0.13 O ATOM 264 CB LEU A 19 -2.166 2.526 -1.606 1.00 0.25 C ATOM 265 CG LEU A 19 -2.046 1.143 -2.265 1.00 0.24 C ATOM 266 CD1 LEU A 19 -1.221 1.192 -3.540 1.00 0.78 C ATOM 267 CD2 LEU A 19 -1.456 0.124 -1.303 1.00 0.87 C ATOM 0 H LEU A 19 -2.071 4.748 -0.509 1.00 0.15 H new ATOM 0 HA LEU A 19 -0.929 2.184 0.114 1.00 0.16 H new ATOM 0 HB2 LEU A 19 -3.099 2.556 -1.043 1.00 0.25 H new ATOM 0 HB3 LEU A 19 -2.246 3.274 -2.395 1.00 0.25 H new ATOM 0 HG LEU A 19 -3.057 0.832 -2.529 1.00 0.24 H new ATOM 0 HD11 LEU A 19 -1.161 0.194 -3.973 1.00 0.78 H new ATOM 0 HD12 LEU A 19 -1.692 1.869 -4.252 1.00 0.78 H new ATOM 0 HD13 LEU A 19 -0.217 1.548 -3.310 1.00 0.78 H new ATOM 0 HD21 LEU A 19 -1.384 -0.844 -1.798 1.00 0.87 H new ATOM 0 HD22 LEU A 19 -0.462 0.448 -0.994 1.00 0.87 H new ATOM 0 HD23 LEU A 19 -2.098 0.036 -0.427 1.00 0.87 H new ATOM 279 N ALA A 20 0.362 3.923 -2.379 1.00 0.17 N ATOM 280 CA ALA A 20 1.567 4.115 -3.183 1.00 0.20 C ATOM 281 C ALA A 20 2.793 4.396 -2.313 1.00 0.17 C ATOM 282 O ALA A 20 3.888 3.925 -2.617 1.00 0.20 O ATOM 283 CB ALA A 20 1.358 5.236 -4.190 1.00 0.26 C ATOM 0 H ALA A 20 -0.407 4.548 -2.622 1.00 0.17 H new ATOM 0 HA ALA A 20 1.756 3.186 -3.721 1.00 0.20 H new ATOM 0 HB1 ALA A 20 2.264 5.367 -4.782 1.00 0.26 H new ATOM 0 HB2 ALA A 20 0.528 4.983 -4.849 1.00 0.26 H new ATOM 0 HB3 ALA A 20 1.132 6.162 -3.662 1.00 0.26 H new ATOM 289 N GLN A 21 2.618 5.141 -1.222 1.00 0.16 N ATOM 290 CA GLN A 21 3.734 5.406 -0.316 1.00 0.18 C ATOM 291 C GLN A 21 4.063 4.150 0.484 1.00 0.13 C ATOM 292 O GLN A 21 5.172 3.986 0.974 1.00 0.15 O ATOM 293 CB GLN A 21 3.426 6.552 0.645 1.00 0.25 C ATOM 294 CG GLN A 21 2.540 6.140 1.805 1.00 0.27 C ATOM 295 CD GLN A 21 2.324 7.256 2.801 1.00 0.60 C ATOM 296 OE1 GLN A 21 1.315 8.074 2.561 1.00 1.29 O flip ATOM 297 NE2 GLN A 21 3.066 7.390 3.773 1.00 1.31 N flip ATOM 0 H GLN A 21 1.732 5.565 -0.948 1.00 0.16 H new ATOM 0 HA GLN A 21 4.590 5.696 -0.926 1.00 0.18 H new ATOM 0 HB2 GLN A 21 4.362 6.951 1.036 1.00 0.25 H new ATOM 0 HB3 GLN A 21 2.941 7.358 0.095 1.00 0.25 H new ATOM 0 HG2 GLN A 21 1.575 5.811 1.420 1.00 0.27 H new ATOM 0 HG3 GLN A 21 2.988 5.287 2.314 1.00 0.27 H new ATOM 0 HE21 GLN A 21 3.834 6.736 3.922 1.00 1.31 H new ATOM 0 HE22 GLN A 21 2.913 8.155 4.430 1.00 1.31 H new ATOM 306 N HIS A 22 3.085 3.269 0.615 1.00 0.10 N ATOM 307 CA HIS A 22 3.278 2.011 1.313 1.00 0.10 C ATOM 308 C HIS A 22 4.104 1.063 0.452 1.00 0.10 C ATOM 309 O HIS A 22 4.971 0.351 0.945 1.00 0.12 O ATOM 310 CB HIS A 22 1.923 1.393 1.675 1.00 0.12 C ATOM 311 CG HIS A 22 2.013 -0.021 2.154 1.00 0.15 C ATOM 312 ND1 HIS A 22 2.259 -0.384 3.456 1.00 0.18 N ATOM 313 CD2 HIS A 22 1.910 -1.172 1.455 1.00 0.18 C ATOM 314 CE1 HIS A 22 2.303 -1.719 3.509 1.00 0.21 C ATOM 315 NE2 HIS A 22 2.094 -2.252 2.314 1.00 0.21 N ATOM 0 H HIS A 22 2.144 3.404 0.244 1.00 0.10 H new ATOM 0 HA HIS A 22 3.822 2.193 2.240 1.00 0.10 H new ATOM 0 HB2 HIS A 22 1.453 2.000 2.449 1.00 0.12 H new ATOM 0 HB3 HIS A 22 1.272 1.430 0.801 1.00 0.12 H new ATOM 0 HD1 HIS A 22 2.386 0.252 4.243 1.00 0.18 H new ATOM 0 HD2 HIS A 22 1.715 -1.243 0.395 1.00 0.18 H new ATOM 0 HE1 HIS A 22 2.485 -2.289 4.408 1.00 0.21 H new ATOM 323 N VAL A 23 3.845 1.060 -0.841 1.00 0.13 N ATOM 324 CA VAL A 23 4.675 0.288 -1.755 1.00 0.18 C ATOM 325 C VAL A 23 6.066 0.912 -1.833 1.00 0.19 C ATOM 326 O VAL A 23 7.029 0.271 -2.246 1.00 0.23 O ATOM 327 CB VAL A 23 4.067 0.149 -3.168 1.00 0.23 C ATOM 328 CG1 VAL A 23 3.665 -1.290 -3.434 1.00 0.30 C ATOM 329 CG2 VAL A 23 2.862 1.043 -3.350 1.00 0.21 C ATOM 0 H VAL A 23 3.081 1.573 -1.280 1.00 0.13 H new ATOM 0 HA VAL A 23 4.737 -0.723 -1.352 1.00 0.18 H new ATOM 0 HB VAL A 23 4.834 0.455 -3.879 1.00 0.23 H new ATOM 0 HG11 VAL A 23 3.239 -1.370 -4.434 1.00 0.30 H new ATOM 0 HG12 VAL A 23 4.543 -1.932 -3.362 1.00 0.30 H new ATOM 0 HG13 VAL A 23 2.925 -1.603 -2.698 1.00 0.30 H new ATOM 0 HG21 VAL A 23 2.463 0.916 -4.357 1.00 0.21 H new ATOM 0 HG22 VAL A 23 2.097 0.776 -2.621 1.00 0.21 H new ATOM 0 HG23 VAL A 23 3.155 2.083 -3.204 1.00 0.21 H new ATOM 339 N ARG A 24 6.154 2.172 -1.411 1.00 0.18 N ATOM 340 CA ARG A 24 7.434 2.842 -1.247 1.00 0.21 C ATOM 341 C ARG A 24 8.140 2.319 -0.009 1.00 0.18 C ATOM 342 O ARG A 24 9.322 1.991 -0.064 1.00 0.22 O ATOM 343 CB ARG A 24 7.257 4.354 -1.106 1.00 0.26 C ATOM 344 CG ARG A 24 6.660 5.031 -2.329 1.00 0.33 C ATOM 345 CD ARG A 24 7.729 5.509 -3.301 1.00 0.85 C ATOM 346 NE ARG A 24 8.651 4.449 -3.699 1.00 1.65 N ATOM 347 CZ ARG A 24 8.860 4.082 -4.963 1.00 2.54 C ATOM 348 NH1 ARG A 24 8.129 4.609 -5.939 1.00 2.86 N ATOM 349 NH2 ARG A 24 9.789 3.176 -5.244 1.00 3.52 N ATOM 0 H ARG A 24 5.346 2.749 -1.176 1.00 0.18 H new ATOM 0 HA ARG A 24 8.029 2.636 -2.137 1.00 0.21 H new ATOM 0 HB2 ARG A 24 6.618 4.555 -0.246 1.00 0.26 H new ATOM 0 HB3 ARG A 24 8.227 4.803 -0.894 1.00 0.26 H new ATOM 0 HG2 ARG A 24 5.993 4.335 -2.838 1.00 0.33 H new ATOM 0 HG3 ARG A 24 6.053 5.880 -2.013 1.00 0.33 H new ATOM 0 HD2 ARG A 24 7.248 5.918 -4.190 1.00 0.85 H new ATOM 0 HD3 ARG A 24 8.293 6.321 -2.842 1.00 0.85 H new ATOM 0 HE ARG A 24 9.166 3.961 -2.966 1.00 1.65 H new ATOM 0 HH11 ARG A 24 7.407 5.296 -5.721 1.00 2.86 H new ATOM 0 HH12 ARG A 24 8.290 4.327 -6.906 1.00 2.86 H new ATOM 0 HH21 ARG A 24 10.341 2.762 -4.493 1.00 3.52 H new ATOM 0 HH22 ARG A 24 9.950 2.894 -6.211 1.00 3.52 H new ATOM 363 N ILE A 25 7.413 2.237 1.115 1.00 0.16 N ATOM 364 CA ILE A 25 8.026 1.800 2.369 1.00 0.21 C ATOM 365 C ILE A 25 8.641 0.410 2.241 1.00 0.25 C ATOM 366 O ILE A 25 9.523 0.048 3.012 1.00 0.35 O ATOM 367 CB ILE A 25 7.058 1.797 3.588 1.00 0.25 C ATOM 368 CG1 ILE A 25 6.082 0.614 3.530 1.00 0.26 C ATOM 369 CG2 ILE A 25 6.299 3.110 3.671 1.00 0.29 C ATOM 370 CD1 ILE A 25 5.349 0.356 4.830 1.00 0.32 C ATOM 0 H ILE A 25 6.420 2.463 1.178 1.00 0.16 H new ATOM 0 HA ILE A 25 8.799 2.544 2.561 1.00 0.21 H new ATOM 0 HB ILE A 25 7.662 1.685 4.489 1.00 0.25 H new ATOM 0 HG12 ILE A 25 5.351 0.798 2.743 1.00 0.26 H new ATOM 0 HG13 ILE A 25 6.632 -0.284 3.251 1.00 0.26 H new ATOM 0 HG21 ILE A 25 5.628 3.088 4.529 1.00 0.29 H new ATOM 0 HG22 ILE A 25 7.006 3.932 3.784 1.00 0.29 H new ATOM 0 HG23 ILE A 25 5.718 3.253 2.760 1.00 0.29 H new ATOM 0 HD11 ILE A 25 4.679 -0.495 4.707 1.00 0.32 H new ATOM 0 HD12 ILE A 25 6.071 0.139 5.618 1.00 0.32 H new ATOM 0 HD13 ILE A 25 4.769 1.238 5.102 1.00 0.32 H new ATOM 382 N HIS A 26 8.199 -0.357 1.244 1.00 0.25 N ATOM 383 CA HIS A 26 8.659 -1.734 1.069 1.00 0.34 C ATOM 384 C HIS A 26 10.086 -1.814 0.532 1.00 0.49 C ATOM 385 O HIS A 26 10.591 -2.906 0.272 1.00 0.65 O ATOM 386 CB HIS A 26 7.708 -2.517 0.158 1.00 0.34 C ATOM 387 CG HIS A 26 6.473 -2.975 0.863 1.00 0.30 C ATOM 388 ND1 HIS A 26 6.491 -3.844 1.935 1.00 0.32 N ATOM 389 CD2 HIS A 26 5.168 -2.646 0.670 1.00 0.35 C ATOM 390 CE1 HIS A 26 5.231 -4.011 2.350 1.00 0.36 C ATOM 391 NE2 HIS A 26 4.399 -3.307 1.623 1.00 0.40 N ATOM 0 H HIS A 26 7.523 -0.048 0.546 1.00 0.25 H new ATOM 0 HA HIS A 26 8.660 -2.187 2.060 1.00 0.34 H new ATOM 0 HB2 HIS A 26 7.426 -1.891 -0.688 1.00 0.34 H new ATOM 0 HB3 HIS A 26 8.232 -3.383 -0.247 1.00 0.34 H new ATOM 0 HD1 HIS A 26 7.319 -4.281 2.339 1.00 0.32 H new ATOM 0 HD2 HIS A 26 4.791 -1.983 -0.095 1.00 0.35 H new ATOM 0 HE1 HIS A 26 4.938 -4.643 3.175 1.00 0.36 H new ATOM 399 N THR A 27 10.736 -0.672 0.362 1.00 0.63 N ATOM 400 CA THR A 27 12.144 -0.661 -0.008 1.00 0.86 C ATOM 401 C THR A 27 13.025 -0.547 1.236 1.00 1.02 C ATOM 402 O THR A 27 14.252 -0.643 1.156 1.00 1.20 O ATOM 403 CB THR A 27 12.470 0.487 -0.983 1.00 1.16 C ATOM 404 OG1 THR A 27 12.039 1.737 -0.435 1.00 1.78 O ATOM 405 CG2 THR A 27 11.798 0.266 -2.328 1.00 1.94 C ATOM 0 H THR A 27 10.316 0.251 0.473 1.00 0.63 H new ATOM 0 HA THR A 27 12.352 -1.604 -0.513 1.00 0.86 H new ATOM 0 HB THR A 27 13.550 0.506 -1.131 1.00 1.16 H new ATOM 0 HG1 THR A 27 11.060 1.778 -0.445 1.00 1.78 H new ATOM 0 HG21 THR A 27 12.044 1.090 -2.997 1.00 1.94 H new ATOM 0 HG22 THR A 27 12.150 -0.671 -2.761 1.00 1.94 H new ATOM 0 HG23 THR A 27 10.718 0.220 -2.192 1.00 1.94 H new ATOM 413 N ALA A 28 12.387 -0.358 2.384 1.00 1.23 N ATOM 414 CA ALA A 28 13.094 -0.230 3.651 1.00 1.60 C ATOM 415 C ALA A 28 12.409 -1.057 4.732 1.00 2.16 C ATOM 416 O ALA A 28 13.027 -1.930 5.337 1.00 2.81 O ATOM 417 CB ALA A 28 13.179 1.231 4.070 1.00 2.17 C ATOM 0 H ALA A 28 11.372 -0.290 2.463 1.00 1.23 H new ATOM 0 HA ALA A 28 14.107 -0.609 3.519 1.00 1.60 H new ATOM 0 HB1 ALA A 28 13.710 1.307 5.019 1.00 2.17 H new ATOM 0 HB2 ALA A 28 13.714 1.798 3.308 1.00 2.17 H new ATOM 0 HB3 ALA A 28 12.173 1.636 4.184 1.00 2.17 H new ATOM 423 N GLN A 29 11.120 -0.781 4.935 1.00 2.71 N ATOM 424 CA GLN A 29 10.291 -1.481 5.915 1.00 3.78 C ATOM 425 C GLN A 29 10.820 -1.301 7.332 1.00 4.53 C ATOM 426 O GLN A 29 10.525 -0.250 7.941 1.00 5.09 O ATOM 427 CB GLN A 29 10.178 -2.965 5.563 1.00 4.25 C ATOM 428 CG GLN A 29 9.494 -3.209 4.228 1.00 4.90 C ATOM 429 CD GLN A 29 9.488 -4.667 3.818 1.00 5.67 C ATOM 430 OE1 GLN A 29 8.572 -5.127 3.135 1.00 6.36 O ATOM 431 NE2 GLN A 29 10.508 -5.403 4.225 1.00 5.91 N ATOM 432 OXT GLN A 29 11.513 -2.206 7.839 1.00 4.97 O ATOM 0 H GLN A 29 10.618 -0.058 4.419 1.00 2.71 H new ATOM 0 HA GLN A 29 9.295 -1.039 5.880 1.00 3.78 H new ATOM 0 HB2 GLN A 29 11.175 -3.404 5.539 1.00 4.25 H new ATOM 0 HB3 GLN A 29 9.623 -3.478 6.348 1.00 4.25 H new ATOM 0 HG2 GLN A 29 8.466 -2.849 4.283 1.00 4.90 H new ATOM 0 HG3 GLN A 29 9.996 -2.624 3.458 1.00 4.90 H new ATOM 0 HE21 GLN A 29 11.247 -4.983 4.790 1.00 5.91 H new ATOM 0 HE22 GLN A 29 10.556 -6.391 3.974 1.00 5.91 H new TER 441 GLN A 29 HETATM 442 ZN ZN A 101 2.612 -4.084 1.169 1.00 0.34 ZN