USER MOD reduce.3.24.130724 H: found=0, std=0, add=166, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 168 hydrogens (23 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 6 HYP H : A 6 HYP N : A 5 THR C :(H bumps) USER MOD NoAdj-H: A 7 HYP H : A 7 HYP N : A 6 HYP C :(H bumps) USER MOD NoAdj-H: A 17 HYP H : A 17 HYP N : A 16 LYS C :(H bumps) USER MOD Set 1.1: A 1 ARG N :NH3+ -117:sc= -0.056 (180deg=-0.721) USER MOD Set 1.2: A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.117 USER MOD Single : A 6 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 7 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 GLN : amide:sc= -0.267 K(o=-0.27,f=-3.6!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= -3.58! C(o=-3.6!,f=-4.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 0.293 4.402 -3.474 1.00 5.11 N ATOM 2 CA ARG A 1 0.042 3.042 -2.927 1.00 3.05 C ATOM 3 C ARG A 1 0.864 2.006 -3.692 1.00 2.48 C ATOM 4 O ARG A 1 1.449 2.305 -4.715 1.00 3.51 O ATOM 5 CB ARG A 1 -1.445 2.694 -3.062 1.00 2.04 C ATOM 6 CG ARG A 1 -2.257 3.584 -2.118 1.00 2.21 C ATOM 7 CD ARG A 1 -2.468 2.849 -0.791 1.00 1.79 C ATOM 8 NE ARG A 1 -3.218 3.737 0.143 1.00 1.51 N ATOM 9 CZ ARG A 1 -3.075 3.585 1.432 1.00 1.42 C ATOM 10 NH1 ARG A 1 -3.653 2.570 2.016 1.00 3.26 N ATOM 11 NH2 ARG A 1 -2.356 4.450 2.094 1.00 2.40 N ATOM 0 H1 ARG A 1 0.727 4.997 -2.740 1.00 5.11 H new ATOM 0 H2 ARG A 1 0.935 4.335 -4.290 1.00 5.11 H new ATOM 0 H3 ARG A 1 -0.607 4.826 -3.776 1.00 5.11 H new ATOM 0 HA ARG A 1 0.331 3.032 -1.876 1.00 3.05 H new ATOM 0 HB2 ARG A 1 -1.773 2.840 -4.091 1.00 2.04 H new ATOM 0 HB3 ARG A 1 -1.608 1.644 -2.821 1.00 2.04 H new ATOM 0 HG2 ARG A 1 -1.735 4.525 -1.947 1.00 2.21 H new ATOM 0 HG3 ARG A 1 -3.219 3.830 -2.568 1.00 2.21 H new ATOM 0 HD2 ARG A 1 -3.021 1.924 -0.957 1.00 1.79 H new ATOM 0 HD3 ARG A 1 -1.507 2.572 -0.357 1.00 1.79 H new ATOM 0 HE ARG A 1 -3.839 4.459 -0.223 1.00 1.51 H new ATOM 0 HH11 ARG A 1 -4.205 1.912 1.466 1.00 3.26 H new ATOM 0 HH12 ARG A 1 -3.552 2.435 3.022 1.00 3.26 H new ATOM 0 HH21 ARG A 1 -1.917 5.229 1.604 1.00 2.40 H new ATOM 0 HH22 ARG A 1 -2.234 4.347 3.101 1.00 2.40 H new ATOM 27 N ASP A 2 0.894 0.803 -3.181 1.00 1.20 N ATOM 28 CA ASP A 2 1.674 -0.267 -3.864 1.00 0.69 C ATOM 29 C ASP A 2 1.321 -0.355 -5.347 1.00 0.50 C ATOM 30 O ASP A 2 0.236 0.005 -5.755 1.00 0.60 O ATOM 31 CB ASP A 2 1.348 -1.610 -3.208 1.00 1.50 C ATOM 32 CG ASP A 2 0.847 -1.376 -1.780 1.00 3.84 C ATOM 33 OD1 ASP A 2 -0.297 -0.965 -1.669 1.00 5.17 O ATOM 34 OD2 ASP A 2 1.634 -1.625 -0.883 1.00 4.82 O ATOM 0 H ASP A 2 0.415 0.518 -2.327 1.00 1.20 H new ATOM 0 HA ASP A 2 2.734 -0.029 -3.772 1.00 0.69 H new ATOM 0 HB2 ASP A 2 0.590 -2.135 -3.789 1.00 1.50 H new ATOM 0 HB3 ASP A 2 2.235 -2.244 -3.194 1.00 1.50 H new ATOM 39 N CYS A 3 2.254 -0.841 -6.120 1.00 0.31 N ATOM 40 CA CYS A 3 2.007 -0.966 -7.584 1.00 0.12 C ATOM 41 C CYS A 3 1.548 -2.375 -7.955 1.00 0.11 C ATOM 42 O CYS A 3 0.924 -2.564 -8.980 1.00 0.19 O ATOM 43 CB CYS A 3 3.315 -0.673 -8.329 1.00 0.16 C ATOM 44 SG CYS A 3 4.147 0.895 -7.972 1.00 0.33 S ATOM 0 H CYS A 3 3.171 -1.155 -5.803 1.00 0.31 H new ATOM 0 HA CYS A 3 1.224 -0.260 -7.861 1.00 0.12 H new ATOM 0 HB2 CYS A 3 4.014 -1.481 -8.113 1.00 0.16 H new ATOM 0 HB3 CYS A 3 3.108 -0.708 -9.399 1.00 0.16 H new ATOM 49 N CYS A 4 1.869 -3.333 -7.119 1.00 0.13 N ATOM 50 CA CYS A 4 1.457 -4.736 -7.415 1.00 0.27 C ATOM 51 C CYS A 4 0.756 -5.378 -6.222 1.00 0.33 C ATOM 52 O CYS A 4 0.278 -6.492 -6.315 1.00 0.44 O ATOM 53 CB CYS A 4 2.713 -5.550 -7.738 1.00 0.37 C ATOM 54 SG CYS A 4 3.673 -5.046 -9.186 1.00 0.81 S ATOM 0 H CYS A 4 2.393 -3.204 -6.254 1.00 0.13 H new ATOM 0 HA CYS A 4 0.762 -4.723 -8.255 1.00 0.27 H new ATOM 0 HB2 CYS A 4 3.370 -5.517 -6.869 1.00 0.37 H new ATOM 0 HB3 CYS A 4 2.416 -6.590 -7.874 1.00 0.37 H new ATOM 59 N THR A 5 0.720 -4.676 -5.120 1.00 0.27 N ATOM 60 CA THR A 5 0.050 -5.246 -3.921 1.00 0.34 C ATOM 61 C THR A 5 -1.351 -4.626 -3.796 1.00 0.34 C ATOM 62 O THR A 5 -1.521 -3.456 -4.073 1.00 0.33 O ATOM 63 CB THR A 5 0.854 -4.847 -2.673 1.00 0.44 C ATOM 64 OG1 THR A 5 2.189 -4.699 -3.116 1.00 0.42 O ATOM 65 CG2 THR A 5 0.921 -5.971 -1.618 1.00 0.59 C ATOM 0 H THR A 5 1.120 -3.745 -5.001 1.00 0.27 H new ATOM 0 HA THR A 5 -0.014 -6.330 -4.011 1.00 0.34 H new ATOM 0 HB THR A 5 0.390 -3.965 -2.232 1.00 0.44 H new ATOM 0 HG1 THR A 5 2.758 -4.441 -2.361 1.00 0.42 H new ATOM 0 HG21 THR A 5 1.501 -5.631 -0.760 1.00 0.59 H new ATOM 0 HG22 THR A 5 -0.088 -6.227 -1.295 1.00 0.59 H new ATOM 0 HG23 THR A 5 1.397 -6.850 -2.053 1.00 0.59 H new HETATM 73 N HYP A 6 -2.332 -5.396 -3.382 1.00 0.37 N HETATM 74 CA HYP A 6 -3.696 -4.860 -3.239 1.00 0.43 C HETATM 75 C HYP A 6 -3.715 -3.655 -2.273 1.00 0.54 C HETATM 76 O HYP A 6 -3.329 -3.807 -1.130 1.00 0.62 O HETATM 77 CB HYP A 6 -4.499 -6.019 -2.606 1.00 0.54 C HETATM 78 CG HYP A 6 -3.498 -7.165 -2.336 1.00 0.46 C HETATM 79 CD HYP A 6 -2.186 -6.820 -3.020 1.00 0.37 C HETATM 80 OD1 HYP A 6 -4.007 -8.300 -3.023 1.00 0.38 O HETATM 0 HD23 HYP A 6 -2.021 -7.440 -3.901 1.00 0.37 H new HETATM 0 HD22 HYP A 6 -1.337 -6.977 -2.355 1.00 0.37 H new HETATM 0 HG HYP A 6 -3.361 -7.329 -1.267 1.00 0.46 H new HETATM 0 HD1 HYP A 6 -3.406 -9.062 -2.887 1.00 0.38 H new HETATM 0 HB3 HYP A 6 -4.976 -5.697 -1.680 1.00 0.54 H new HETATM 0 HB2 HYP A 6 -5.293 -6.350 -3.276 1.00 0.54 H new HETATM 0 HA HYP A 6 -4.098 -4.520 -4.194 1.00 0.43 H new HETATM 88 N HYP A 7 -4.153 -2.475 -2.708 1.00 0.56 N HETATM 89 CA HYP A 7 -4.644 -2.180 -4.084 1.00 0.45 C HETATM 90 C HYP A 7 -3.484 -2.050 -5.074 1.00 0.34 C HETATM 91 O HYP A 7 -2.590 -1.255 -4.860 1.00 0.37 O HETATM 92 CB HYP A 7 -5.315 -0.799 -3.958 1.00 0.48 C HETATM 93 CG HYP A 7 -4.937 -0.232 -2.575 1.00 0.69 C HETATM 94 CD HYP A 7 -4.192 -1.318 -1.794 1.00 0.75 C HETATM 95 OD1 HYP A 7 -6.166 -0.043 -1.892 1.00 0.85 O HETATM 0 HD23 HYP A 7 -4.708 -1.563 -0.866 1.00 0.75 H new HETATM 0 HD22 HYP A 7 -3.187 -0.993 -1.523 1.00 0.75 H new HETATM 0 HG HYP A 7 -4.337 0.674 -2.666 1.00 0.69 H new HETATM 0 HD1 HYP A 7 -5.991 0.317 -0.998 1.00 0.85 H new HETATM 0 HB3 HYP A 7 -4.977 -0.133 -4.752 1.00 0.48 H new HETATM 0 HB2 HYP A 7 -6.397 -0.887 -4.055 1.00 0.48 H new HETATM 0 HA HYP A 7 -5.302 -2.971 -4.445 1.00 0.45 H new ATOM 103 N LYS A 8 -3.500 -2.813 -6.131 1.00 0.25 N ATOM 104 CA LYS A 8 -2.375 -2.689 -7.100 1.00 0.19 C ATOM 105 C LYS A 8 -2.522 -1.398 -7.901 1.00 0.28 C ATOM 106 O LYS A 8 -3.619 -0.904 -8.076 1.00 0.57 O ATOM 107 CB LYS A 8 -2.402 -3.866 -8.082 1.00 0.25 C ATOM 108 CG LYS A 8 -2.783 -5.151 -7.350 1.00 0.16 C ATOM 109 CD LYS A 8 -2.236 -6.342 -8.142 1.00 0.49 C ATOM 110 CE LYS A 8 -2.752 -6.268 -9.580 1.00 2.23 C ATOM 111 NZ LYS A 8 -2.612 -7.586 -10.257 1.00 2.85 N ATOM 0 H LYS A 8 -4.220 -3.498 -6.363 1.00 0.25 H new ATOM 0 HA LYS A 8 -1.437 -2.683 -6.544 1.00 0.19 H new ATOM 0 HB2 LYS A 8 -3.117 -3.667 -8.880 1.00 0.25 H new ATOM 0 HB3 LYS A 8 -1.425 -3.981 -8.551 1.00 0.25 H new ATOM 0 HG2 LYS A 8 -2.373 -5.147 -6.340 1.00 0.16 H new ATOM 0 HG3 LYS A 8 -3.866 -5.225 -7.254 1.00 0.16 H new ATOM 0 HD2 LYS A 8 -1.146 -6.331 -8.133 1.00 0.49 H new ATOM 0 HD3 LYS A 8 -2.549 -7.277 -7.678 1.00 0.49 H new ATOM 0 HE2 LYS A 8 -3.798 -5.962 -9.581 1.00 2.23 H new ATOM 0 HE3 LYS A 8 -2.198 -5.509 -10.132 1.00 2.23 H new ATOM 0 HZ1 LYS A 8 -2.968 -7.515 -11.232 1.00 2.85 H new ATOM 0 HZ2 LYS A 8 -1.610 -7.863 -10.273 1.00 2.85 H new ATOM 0 HZ3 LYS A 8 -3.161 -8.302 -9.740 1.00 2.85 H new ATOM 125 N LYS A 9 -1.422 -0.875 -8.376 1.00 0.14 N ATOM 126 CA LYS A 9 -1.497 0.381 -9.165 1.00 0.36 C ATOM 127 C LYS A 9 -0.487 0.374 -10.304 1.00 0.23 C ATOM 128 O LYS A 9 0.698 0.250 -10.088 1.00 0.22 O ATOM 129 CB LYS A 9 -1.210 1.578 -8.247 1.00 0.67 C ATOM 130 CG LYS A 9 -0.989 2.821 -9.114 1.00 1.38 C ATOM 131 CD LYS A 9 -1.442 4.063 -8.345 1.00 1.45 C ATOM 132 CE LYS A 9 -0.634 4.176 -7.050 1.00 2.20 C ATOM 133 NZ LYS A 9 -0.563 5.597 -6.606 1.00 2.69 N ATOM 0 H LYS A 9 -0.486 -1.261 -8.252 1.00 0.14 H new ATOM 0 HA LYS A 9 -2.498 0.460 -9.588 1.00 0.36 H new ATOM 0 HB2 LYS A 9 -2.044 1.738 -7.563 1.00 0.67 H new ATOM 0 HB3 LYS A 9 -0.329 1.382 -7.636 1.00 0.67 H new ATOM 0 HG2 LYS A 9 0.064 2.909 -9.381 1.00 1.38 H new ATOM 0 HG3 LYS A 9 -1.548 2.732 -10.046 1.00 1.38 H new ATOM 0 HD2 LYS A 9 -1.300 4.955 -8.955 1.00 1.45 H new ATOM 0 HD3 LYS A 9 -2.506 3.997 -8.119 1.00 1.45 H new ATOM 0 HE2 LYS A 9 -1.095 3.568 -6.272 1.00 2.20 H new ATOM 0 HE3 LYS A 9 0.372 3.786 -7.206 1.00 2.20 H new ATOM 0 HZ1 LYS A 9 -0.012 5.659 -5.726 1.00 2.69 H new ATOM 0 HZ2 LYS A 9 -0.103 6.169 -7.343 1.00 2.69 H new ATOM 0 HZ3 LYS A 9 -1.524 5.957 -6.438 1.00 2.69 H new ATOM 147 N CYS A 10 -0.993 0.495 -11.501 1.00 0.23 N ATOM 148 CA CYS A 10 -0.103 0.503 -12.696 1.00 0.14 C ATOM 149 C CYS A 10 -0.486 1.645 -13.634 1.00 0.14 C ATOM 150 O CYS A 10 -0.432 1.507 -14.841 1.00 0.19 O ATOM 151 CB CYS A 10 -0.288 -0.824 -13.442 1.00 0.21 C ATOM 152 SG CYS A 10 0.382 -2.319 -12.674 1.00 0.22 S ATOM 0 H CYS A 10 -1.988 0.589 -11.703 1.00 0.23 H new ATOM 0 HA CYS A 10 0.931 0.634 -12.377 1.00 0.14 H new ATOM 0 HB2 CYS A 10 -1.356 -0.976 -13.597 1.00 0.21 H new ATOM 0 HB3 CYS A 10 0.165 -0.721 -14.428 1.00 0.21 H new ATOM 157 N LYS A 11 -0.865 2.753 -13.052 1.00 0.11 N ATOM 158 CA LYS A 11 -1.264 3.932 -13.873 1.00 0.11 C ATOM 159 C LYS A 11 -0.284 5.087 -13.697 1.00 0.22 C ATOM 160 O LYS A 11 -0.443 6.129 -14.303 1.00 0.90 O ATOM 161 CB LYS A 11 -2.645 4.391 -13.396 1.00 0.24 C ATOM 162 CG LYS A 11 -3.513 3.161 -13.122 1.00 0.81 C ATOM 163 CD LYS A 11 -4.985 3.578 -13.110 1.00 0.52 C ATOM 164 CE LYS A 11 -5.534 3.538 -14.537 1.00 1.44 C ATOM 165 NZ LYS A 11 -6.582 4.581 -14.721 1.00 0.92 N ATOM 0 H LYS A 11 -0.915 2.891 -12.043 1.00 0.11 H new ATOM 0 HA LYS A 11 -1.273 3.645 -14.925 1.00 0.11 H new ATOM 0 HB2 LYS A 11 -2.550 4.993 -12.492 1.00 0.24 H new ATOM 0 HB3 LYS A 11 -3.114 5.022 -14.152 1.00 0.24 H new ATOM 0 HG2 LYS A 11 -3.343 2.403 -13.887 1.00 0.81 H new ATOM 0 HG3 LYS A 11 -3.241 2.715 -12.165 1.00 0.81 H new ATOM 0 HD2 LYS A 11 -5.559 2.909 -12.469 1.00 0.52 H new ATOM 0 HD3 LYS A 11 -5.087 4.582 -12.697 1.00 0.52 H new ATOM 0 HE2 LYS A 11 -4.724 3.698 -15.249 1.00 1.44 H new ATOM 0 HE3 LYS A 11 -5.952 2.553 -14.745 1.00 1.44 H new ATOM 0 HZ1 LYS A 11 -6.945 4.541 -15.695 1.00 0.92 H new ATOM 0 HZ2 LYS A 11 -7.362 4.411 -14.054 1.00 0.92 H new ATOM 0 HZ3 LYS A 11 -6.172 5.520 -14.543 1.00 0.92 H new ATOM 179 N ASP A 12 0.706 4.879 -12.870 1.00 0.44 N ATOM 180 CA ASP A 12 1.710 5.953 -12.637 1.00 0.31 C ATOM 181 C ASP A 12 3.049 5.589 -13.267 1.00 0.28 C ATOM 182 O ASP A 12 3.228 4.494 -13.763 1.00 0.49 O ATOM 183 CB ASP A 12 1.915 6.114 -11.128 1.00 0.21 C ATOM 184 CG ASP A 12 2.692 7.406 -10.867 1.00 1.84 C ATOM 185 OD1 ASP A 12 2.027 8.421 -10.736 1.00 0.91 O ATOM 186 OD2 ASP A 12 3.906 7.305 -10.818 1.00 4.05 O ATOM 0 H ASP A 12 0.861 4.016 -12.349 1.00 0.44 H new ATOM 0 HA ASP A 12 1.345 6.877 -13.086 1.00 0.31 H new ATOM 0 HB2 ASP A 12 0.952 6.144 -10.618 1.00 0.21 H new ATOM 0 HB3 ASP A 12 2.461 5.259 -10.729 1.00 0.21 H new ATOM 191 N ALA A 13 3.964 6.516 -13.230 1.00 0.18 N ATOM 192 CA ALA A 13 5.302 6.252 -13.820 1.00 0.25 C ATOM 193 C ALA A 13 6.113 5.307 -12.948 1.00 0.25 C ATOM 194 O ALA A 13 6.587 4.288 -13.398 1.00 0.43 O ATOM 195 CB ALA A 13 6.073 7.571 -13.878 1.00 0.28 C ATOM 0 H ALA A 13 3.843 7.441 -12.818 1.00 0.18 H new ATOM 0 HA ALA A 13 5.157 5.810 -14.806 1.00 0.25 H new ATOM 0 HB1 ALA A 13 7.059 7.397 -14.309 1.00 0.28 H new ATOM 0 HB2 ALA A 13 5.528 8.284 -14.496 1.00 0.28 H new ATOM 0 HB3 ALA A 13 6.183 7.973 -12.871 1.00 0.28 H new ATOM 201 N GLN A 14 6.258 5.679 -11.712 1.00 0.27 N ATOM 202 CA GLN A 14 7.033 4.831 -10.780 1.00 0.43 C ATOM 203 C GLN A 14 6.444 3.423 -10.645 1.00 0.34 C ATOM 204 O GLN A 14 7.049 2.562 -10.036 1.00 0.32 O ATOM 205 CB GLN A 14 7.016 5.501 -9.401 1.00 0.60 C ATOM 206 CG GLN A 14 7.752 6.840 -9.486 1.00 0.53 C ATOM 207 CD GLN A 14 9.250 6.601 -9.300 1.00 1.00 C ATOM 208 OE1 GLN A 14 9.824 5.704 -9.886 1.00 1.79 O ATOM 209 NE2 GLN A 14 9.921 7.381 -8.497 1.00 1.76 N ATOM 0 H GLN A 14 5.873 6.533 -11.309 1.00 0.27 H new ATOM 0 HA GLN A 14 8.045 4.731 -11.173 1.00 0.43 H new ATOM 0 HB2 GLN A 14 5.989 5.657 -9.071 1.00 0.60 H new ATOM 0 HB3 GLN A 14 7.493 4.856 -8.663 1.00 0.60 H new ATOM 0 HG2 GLN A 14 7.564 7.312 -10.450 1.00 0.53 H new ATOM 0 HG3 GLN A 14 7.382 7.521 -8.720 1.00 0.53 H new ATOM 0 HE21 GLN A 14 9.445 8.135 -8.003 1.00 1.76 H new ATOM 0 HE22 GLN A 14 10.922 7.236 -8.364 1.00 1.76 H new ATOM 218 N CYS A 15 5.283 3.214 -11.217 1.00 0.27 N ATOM 219 CA CYS A 15 4.644 1.864 -11.125 1.00 0.18 C ATOM 220 C CYS A 15 4.572 1.156 -12.477 1.00 0.14 C ATOM 221 O CYS A 15 4.203 0.005 -12.546 1.00 0.11 O ATOM 222 CB CYS A 15 3.215 2.056 -10.618 1.00 0.16 C ATOM 223 SG CYS A 15 2.978 2.297 -8.839 1.00 0.28 S ATOM 0 H CYS A 15 4.754 3.913 -11.739 1.00 0.27 H new ATOM 0 HA CYS A 15 5.248 1.250 -10.457 1.00 0.18 H new ATOM 0 HB2 CYS A 15 2.790 2.917 -11.133 1.00 0.16 H new ATOM 0 HB3 CYS A 15 2.633 1.185 -10.919 1.00 0.16 H new ATOM 228 N LYS A 16 4.902 1.844 -13.534 1.00 0.16 N ATOM 229 CA LYS A 16 4.838 1.174 -14.859 1.00 0.20 C ATOM 230 C LYS A 16 5.908 0.079 -14.999 1.00 0.28 C ATOM 231 O LYS A 16 5.617 -0.992 -15.490 1.00 0.26 O ATOM 232 CB LYS A 16 5.005 2.228 -15.967 1.00 0.32 C ATOM 233 CG LYS A 16 3.740 2.261 -16.839 1.00 0.36 C ATOM 234 CD LYS A 16 3.733 3.535 -17.685 1.00 0.49 C ATOM 235 CE LYS A 16 2.660 4.482 -17.137 1.00 0.74 C ATOM 236 NZ LYS A 16 2.696 5.788 -17.851 1.00 1.17 N ATOM 0 H LYS A 16 5.206 2.818 -13.539 1.00 0.16 H new ATOM 0 HA LYS A 16 3.867 0.688 -14.951 1.00 0.20 H new ATOM 0 HB2 LYS A 16 5.181 3.209 -15.526 1.00 0.32 H new ATOM 0 HB3 LYS A 16 5.875 1.992 -16.579 1.00 0.32 H new ATOM 0 HG2 LYS A 16 3.708 1.383 -17.485 1.00 0.36 H new ATOM 0 HG3 LYS A 16 2.851 2.226 -16.209 1.00 0.36 H new ATOM 0 HD2 LYS A 16 4.711 4.014 -17.654 1.00 0.49 H new ATOM 0 HD3 LYS A 16 3.528 3.295 -18.728 1.00 0.49 H new ATOM 0 HE2 LYS A 16 1.676 4.028 -17.249 1.00 0.74 H new ATOM 0 HE3 LYS A 16 2.818 4.641 -16.070 1.00 0.74 H new ATOM 0 HZ1 LYS A 16 1.962 6.415 -17.465 1.00 1.17 H new ATOM 0 HZ2 LYS A 16 3.630 6.228 -17.723 1.00 1.17 H new ATOM 0 HZ3 LYS A 16 2.522 5.634 -18.865 1.00 1.17 H new HETATM 250 N HYP A 17 7.129 0.361 -14.582 1.00 0.40 N HETATM 251 CA HYP A 17 8.221 -0.632 -14.676 1.00 0.53 C HETATM 252 C HYP A 17 8.016 -1.730 -13.617 1.00 0.53 C HETATM 253 O HYP A 17 8.818 -1.918 -12.725 1.00 0.72 O HETATM 254 CB HYP A 17 9.508 0.181 -14.392 1.00 0.69 C HETATM 255 CG HYP A 17 9.062 1.601 -13.980 1.00 0.59 C HETATM 256 CD HYP A 17 7.533 1.675 -14.042 1.00 0.43 C HETATM 257 OD1 HYP A 17 9.524 2.458 -15.014 1.00 0.65 O HETATM 0 HD23 HYP A 17 7.199 2.490 -14.685 1.00 0.43 H new HETATM 0 HD22 HYP A 17 7.102 1.850 -13.056 1.00 0.43 H new HETATM 0 HG HYP A 17 9.430 1.858 -12.987 1.00 0.59 H new HETATM 0 HD1 HYP A 17 9.269 3.382 -14.811 1.00 0.65 H new HETATM 0 HB3 HYP A 17 10.092 -0.285 -13.598 1.00 0.69 H new HETATM 0 HB2 HYP A 17 10.144 0.218 -15.276 1.00 0.69 H new HETATM 0 HA HYP A 17 8.263 -1.132 -15.644 1.00 0.53 H new ATOM 265 N GLN A 18 6.929 -2.437 -13.755 1.00 0.35 N ATOM 266 CA GLN A 18 6.616 -3.523 -12.799 1.00 0.42 C ATOM 267 C GLN A 18 5.983 -4.694 -13.538 1.00 0.30 C ATOM 268 O GLN A 18 4.974 -4.536 -14.187 1.00 0.16 O ATOM 269 CB GLN A 18 5.594 -2.979 -11.793 1.00 0.49 C ATOM 270 CG GLN A 18 6.223 -2.873 -10.405 1.00 0.76 C ATOM 271 CD GLN A 18 7.488 -2.015 -10.469 1.00 0.82 C ATOM 272 OE1 GLN A 18 8.596 -2.516 -10.438 1.00 2.24 O ATOM 273 NE2 GLN A 18 7.369 -0.718 -10.557 1.00 2.40 N ATOM 0 H GLN A 18 6.242 -2.304 -14.497 1.00 0.35 H new ATOM 0 HA GLN A 18 7.527 -3.857 -12.302 1.00 0.42 H new ATOM 0 HB2 GLN A 18 5.241 -1.999 -12.116 1.00 0.49 H new ATOM 0 HB3 GLN A 18 4.724 -3.635 -11.757 1.00 0.49 H new ATOM 0 HG2 GLN A 18 5.511 -2.434 -9.706 1.00 0.76 H new ATOM 0 HG3 GLN A 18 6.466 -3.867 -10.030 1.00 0.76 H new ATOM 0 HE21 GLN A 18 6.443 -0.291 -10.583 1.00 2.40 H new ATOM 0 HE22 GLN A 18 8.202 -0.131 -10.599 1.00 2.40 H new ATOM 282 N ARG A 19 6.599 -5.835 -13.435 1.00 0.40 N ATOM 283 CA ARG A 19 6.054 -7.038 -14.126 1.00 0.30 C ATOM 284 C ARG A 19 4.527 -7.082 -14.056 1.00 0.33 C ATOM 285 O ARG A 19 3.881 -7.617 -14.936 1.00 0.39 O ATOM 286 CB ARG A 19 6.605 -8.285 -13.431 1.00 0.50 C ATOM 287 CG ARG A 19 8.131 -8.282 -13.532 1.00 1.16 C ATOM 288 CD ARG A 19 8.690 -9.384 -12.631 1.00 0.91 C ATOM 289 NE ARG A 19 10.179 -9.342 -12.686 1.00 0.94 N ATOM 290 CZ ARG A 19 10.841 -8.798 -11.699 1.00 2.66 C ATOM 291 NH1 ARG A 19 10.756 -9.335 -10.514 1.00 4.16 N ATOM 292 NH2 ARG A 19 11.566 -7.739 -11.936 1.00 3.84 N ATOM 0 H ARG A 19 7.456 -5.989 -12.903 1.00 0.40 H new ATOM 0 HA ARG A 19 6.351 -6.998 -15.174 1.00 0.30 H new ATOM 0 HB2 ARG A 19 6.298 -8.299 -12.385 1.00 0.50 H new ATOM 0 HB3 ARG A 19 6.199 -9.184 -13.895 1.00 0.50 H new ATOM 0 HG2 ARG A 19 8.441 -8.446 -14.564 1.00 1.16 H new ATOM 0 HG3 ARG A 19 8.527 -7.312 -13.231 1.00 1.16 H new ATOM 0 HD2 ARG A 19 8.346 -9.244 -11.606 1.00 0.91 H new ATOM 0 HD3 ARG A 19 8.328 -10.359 -12.958 1.00 0.91 H new ATOM 0 HE ARG A 19 10.676 -9.734 -13.486 1.00 0.94 H new ATOM 0 HH11 ARG A 19 10.180 -10.165 -10.370 1.00 4.16 H new ATOM 0 HH12 ARG A 19 11.265 -8.925 -9.731 1.00 4.16 H new ATOM 0 HH21 ARG A 19 11.609 -7.350 -12.878 1.00 3.84 H new ATOM 0 HH22 ARG A 19 12.090 -7.300 -11.179 1.00 3.84 H new ATOM 306 N CYS A 20 3.977 -6.526 -13.012 1.00 0.49 N ATOM 307 CA CYS A 20 2.495 -6.533 -12.883 1.00 0.65 C ATOM 308 C CYS A 20 1.886 -5.342 -13.621 1.00 0.58 C ATOM 309 O CYS A 20 0.788 -4.917 -13.324 1.00 0.79 O ATOM 310 CB CYS A 20 2.141 -6.425 -11.396 1.00 0.90 C ATOM 311 SG CYS A 20 2.283 -4.792 -10.629 1.00 1.03 S ATOM 0 H CYS A 20 4.483 -6.072 -12.252 1.00 0.49 H new ATOM 0 HA CYS A 20 2.100 -7.453 -13.314 1.00 0.65 H new ATOM 0 HB2 CYS A 20 1.115 -6.771 -11.267 1.00 0.90 H new ATOM 0 HB3 CYS A 20 2.782 -7.114 -10.845 1.00 0.90 H new ATOM 316 N CYS A 21 2.612 -4.836 -14.580 1.00 0.33 N ATOM 317 CA CYS A 21 2.105 -3.675 -15.355 1.00 0.39 C ATOM 318 C CYS A 21 2.586 -3.741 -16.807 1.00 0.45 C ATOM 319 O CYS A 21 1.836 -4.094 -17.692 1.00 0.63 O ATOM 320 CB CYS A 21 2.636 -2.383 -14.708 1.00 0.27 C ATOM 321 SG CYS A 21 2.379 -2.166 -12.929 1.00 0.24 S ATOM 0 H CYS A 21 3.532 -5.177 -14.858 1.00 0.33 H new ATOM 0 HA CYS A 21 1.015 -3.691 -15.348 1.00 0.39 H new ATOM 0 HB2 CYS A 21 3.707 -2.327 -14.901 1.00 0.27 H new ATOM 0 HB3 CYS A 21 2.175 -1.538 -15.219 1.00 0.27 H new ATOM 326 N ALA A 22 3.829 -3.394 -17.024 1.00 0.57 N ATOM 327 CA ALA A 22 4.368 -3.433 -18.409 1.00 0.70 C ATOM 328 C ALA A 22 5.083 -4.757 -18.675 1.00 1.58 C ATOM 329 O ALA A 22 6.227 -4.950 -18.310 1.00 2.84 O ATOM 330 CB ALA A 22 5.371 -2.287 -18.569 1.00 1.35 C ATOM 0 H ALA A 22 4.486 -3.088 -16.306 1.00 0.57 H new ATOM 0 HA ALA A 22 3.545 -3.334 -19.116 1.00 0.70 H new ATOM 0 HB1 ALA A 22 5.778 -2.298 -19.580 1.00 1.35 H new ATOM 0 HB2 ALA A 22 4.869 -1.336 -18.391 1.00 1.35 H new ATOM 0 HB3 ALA A 22 6.181 -2.409 -17.850 1.00 1.35 H new HETATM 336 N NH2 A 23 4.448 -5.704 -19.311 1.00 1.47 N TER 339 NH2 A 23