USER MOD reduce.3.24.130724 H: found=0, std=0, add=221, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 221 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 20 THR OG1 : rot -15:sc= -0.968! USER MOD Set 1.2: A 27 LYS NZ :NH3+ 146:sc= -0.936! (180deg=-4.05!) USER MOD Set 2.1: A 11 HIS : no HD1:sc= 0.748 K(o=0.51,f=-17!) USER MOD Set 2.2: A 13 LYS NZ :NH3+ 142:sc= -0.236! (180deg=-2.03!) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 153:sc= 0.284! (180deg=-0.791!) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ -144:sc= 0.17! (180deg=-1.4!) USER MOD Single : A 23 ASN :FLIP amide:sc= -3.04! C(o=-3.9!,f=-3!) USER MOD Single : A 29 ASN : amide:sc= -0.176 K(o=-0.18,f=-1.1) USER MOD Single : A 32 LYS NZ :NH3+ -175:sc= -0.58! (180deg=-0.857!) USER MOD Single : A 33 LYS NZ :NH3+ 133:sc= -0.0932! (180deg=-6.56!) USER MOD ----------------------------------------------------------------- ATOM 37 N GLY A 4 4.776 7.984 -1.473 1.00 0.51 N ATOM 38 CA GLY A 4 4.095 7.071 -0.552 1.00 0.45 C ATOM 39 C GLY A 4 3.623 5.796 -1.246 1.00 0.32 C ATOM 40 O GLY A 4 3.984 4.696 -0.841 1.00 0.29 O ATOM 0 HA2 GLY A 4 4.770 6.810 0.263 1.00 0.45 H new ATOM 0 HA3 GLY A 4 3.239 7.578 -0.107 1.00 0.45 H new ATOM 44 N CYS A 5 2.805 5.946 -2.283 1.00 0.34 N ATOM 45 CA CYS A 5 2.273 4.795 -3.011 1.00 0.31 C ATOM 46 C CYS A 5 3.375 3.834 -3.451 1.00 0.30 C ATOM 47 O CYS A 5 3.109 2.664 -3.703 1.00 0.34 O ATOM 48 CB CYS A 5 1.493 5.264 -4.239 1.00 0.39 C ATOM 49 SG CYS A 5 0.256 6.495 -3.748 1.00 0.38 S ATOM 0 H CYS A 5 2.496 6.850 -2.639 1.00 0.34 H new ATOM 0 HA CYS A 5 1.612 4.261 -2.329 1.00 0.31 H new ATOM 0 HB2 CYS A 5 2.175 5.693 -4.972 1.00 0.39 H new ATOM 0 HB3 CYS A 5 1.005 4.415 -4.717 1.00 0.39 H new ATOM 54 N ALA A 6 4.603 4.326 -3.531 1.00 0.31 N ATOM 55 CA ALA A 6 5.728 3.482 -3.924 1.00 0.34 C ATOM 56 C ALA A 6 6.372 2.878 -2.679 1.00 0.28 C ATOM 57 O ALA A 6 6.700 1.687 -2.635 1.00 0.31 O ATOM 58 CB ALA A 6 6.754 4.310 -4.700 1.00 0.44 C ATOM 0 H ALA A 6 4.847 5.296 -3.332 1.00 0.31 H new ATOM 0 HA ALA A 6 5.370 2.677 -4.566 1.00 0.34 H new ATOM 0 HB1 ALA A 6 7.590 3.674 -4.990 1.00 0.44 H new ATOM 0 HB2 ALA A 6 6.287 4.724 -5.593 1.00 0.44 H new ATOM 0 HB3 ALA A 6 7.117 5.122 -4.070 1.00 0.44 H new ATOM 64 N GLU A 7 6.520 3.708 -1.656 1.00 0.28 N ATOM 65 CA GLU A 7 7.096 3.263 -0.394 1.00 0.30 C ATOM 66 C GLU A 7 6.088 2.389 0.354 1.00 0.29 C ATOM 67 O GLU A 7 6.455 1.445 1.057 1.00 0.39 O ATOM 68 CB GLU A 7 7.478 4.477 0.453 1.00 0.38 C ATOM 69 CG GLU A 7 8.138 5.522 -0.451 1.00 0.47 C ATOM 70 CD GLU A 7 9.368 6.113 0.222 1.00 0.75 C ATOM 71 OE1 GLU A 7 9.212 6.778 1.231 1.00 1.08 O ATOM 72 OE2 GLU A 7 10.453 5.913 -0.295 1.00 0.96 O ATOM 0 H GLU A 7 6.250 4.691 -1.675 1.00 0.28 H new ATOM 0 HA GLU A 7 7.992 2.675 -0.591 1.00 0.30 H new ATOM 0 HB2 GLU A 7 6.593 4.897 0.931 1.00 0.38 H new ATOM 0 HB3 GLU A 7 8.161 4.182 1.249 1.00 0.38 H new ATOM 0 HG2 GLU A 7 8.420 5.064 -1.399 1.00 0.47 H new ATOM 0 HG3 GLU A 7 7.426 6.315 -0.680 1.00 0.47 H new ATOM 79 N CYS A 8 4.809 2.717 0.177 1.00 0.28 N ATOM 80 CA CYS A 8 3.726 1.977 0.815 1.00 0.31 C ATOM 81 C CYS A 8 3.866 0.477 0.565 1.00 0.34 C ATOM 82 O CYS A 8 3.949 -0.310 1.509 1.00 0.43 O ATOM 83 CB CYS A 8 2.369 2.476 0.312 1.00 0.32 C ATOM 84 SG CYS A 8 1.452 3.147 1.711 1.00 0.39 S ATOM 0 H CYS A 8 4.499 3.494 -0.406 1.00 0.28 H new ATOM 0 HA CYS A 8 3.786 2.149 1.890 1.00 0.31 H new ATOM 0 HB2 CYS A 8 2.506 3.241 -0.453 1.00 0.32 H new ATOM 0 HB3 CYS A 8 1.813 1.660 -0.149 1.00 0.32 H new ATOM 89 N PRO A 9 3.917 0.069 -0.680 1.00 0.31 N ATOM 90 CA PRO A 9 4.078 -1.367 -1.040 1.00 0.38 C ATOM 91 C PRO A 9 5.452 -1.863 -0.621 1.00 0.41 C ATOM 92 O PRO A 9 5.612 -2.999 -0.181 1.00 0.52 O ATOM 93 CB PRO A 9 3.909 -1.404 -2.561 1.00 0.42 C ATOM 94 CG PRO A 9 4.162 -0.010 -3.032 1.00 0.37 C ATOM 95 CD PRO A 9 3.832 0.925 -1.869 1.00 0.28 C ATOM 0 HA PRO A 9 3.357 -2.013 -0.539 1.00 0.38 H new ATOM 0 HB2 PRO A 9 4.610 -2.104 -3.016 1.00 0.42 H new ATOM 0 HB3 PRO A 9 2.907 -1.734 -2.835 1.00 0.42 H new ATOM 0 HG2 PRO A 9 5.201 0.110 -3.340 1.00 0.37 H new ATOM 0 HG3 PRO A 9 3.544 0.221 -3.899 1.00 0.37 H new ATOM 0 HD2 PRO A 9 4.537 1.754 -1.813 1.00 0.28 H new ATOM 0 HD3 PRO A 9 2.838 1.358 -1.977 1.00 0.28 H new ATOM 103 N MET A 10 6.441 -0.982 -0.732 1.00 0.39 N ATOM 104 CA MET A 10 7.797 -1.326 -0.327 1.00 0.45 C ATOM 105 C MET A 10 7.805 -1.685 1.155 1.00 0.46 C ATOM 106 O MET A 10 8.498 -2.606 1.584 1.00 0.56 O ATOM 107 CB MET A 10 8.732 -0.142 -0.573 1.00 0.50 C ATOM 108 CG MET A 10 9.321 -0.231 -1.981 1.00 0.60 C ATOM 109 SD MET A 10 11.078 -0.643 -1.864 1.00 1.35 S ATOM 110 CE MET A 10 11.563 -0.039 -3.498 1.00 2.03 C ATOM 0 H MET A 10 6.330 -0.035 -1.095 1.00 0.39 H new ATOM 0 HA MET A 10 8.142 -2.178 -0.913 1.00 0.45 H new ATOM 0 HB2 MET A 10 8.187 0.794 -0.456 1.00 0.50 H new ATOM 0 HB3 MET A 10 9.533 -0.139 0.167 1.00 0.50 H new ATOM 0 HG2 MET A 10 8.795 -0.989 -2.561 1.00 0.60 H new ATOM 0 HG3 MET A 10 9.191 0.717 -2.503 1.00 0.60 H new ATOM 0 HE1 MET A 10 12.632 -0.197 -3.642 1.00 2.03 H new ATOM 0 HE2 MET A 10 11.010 -0.581 -4.265 1.00 2.03 H new ATOM 0 HE3 MET A 10 11.340 1.025 -3.573 1.00 2.03 H new ATOM 120 N HIS A 11 7.013 -0.948 1.930 1.00 0.46 N ATOM 121 CA HIS A 11 6.916 -1.187 3.368 1.00 0.51 C ATOM 122 C HIS A 11 5.880 -2.273 3.670 1.00 0.43 C ATOM 123 O HIS A 11 5.279 -2.295 4.751 1.00 0.47 O ATOM 124 CB HIS A 11 6.530 0.109 4.083 1.00 0.64 C ATOM 125 CG HIS A 11 7.184 0.152 5.439 1.00 0.78 C ATOM 126 ND1 HIS A 11 7.340 -0.983 6.225 1.00 0.75 N ATOM 127 CD2 HIS A 11 7.732 1.184 6.157 1.00 1.25 C ATOM 128 CE1 HIS A 11 7.960 -0.607 7.359 1.00 0.89 C ATOM 129 NE2 HIS A 11 8.223 0.705 7.368 1.00 1.26 N ATOM 0 H HIS A 11 6.431 -0.183 1.588 1.00 0.46 H new ATOM 0 HA HIS A 11 7.887 -1.526 3.728 1.00 0.51 H new ATOM 0 HB2 HIS A 11 6.841 0.970 3.491 1.00 0.64 H new ATOM 0 HB3 HIS A 11 5.447 0.169 4.188 1.00 0.64 H new ATOM 0 HD2 HIS A 11 7.776 2.213 5.832 1.00 1.25 H new ATOM 0 HE1 HIS A 11 8.214 -1.282 8.163 1.00 0.89 H new ATOM 0 HE2 HIS A 11 8.684 1.239 8.104 1.00 1.26 H new ATOM 137 N CYS A 12 5.687 -3.186 2.724 1.00 0.38 N ATOM 138 CA CYS A 12 4.730 -4.276 2.911 1.00 0.33 C ATOM 139 C CYS A 12 5.458 -5.524 3.382 1.00 0.32 C ATOM 140 O CYS A 12 6.591 -5.783 2.983 1.00 0.36 O ATOM 141 CB CYS A 12 3.976 -4.577 1.619 1.00 0.33 C ATOM 142 SG CYS A 12 2.222 -4.795 1.993 1.00 0.34 S ATOM 0 H CYS A 12 6.174 -3.196 1.828 1.00 0.38 H new ATOM 0 HA CYS A 12 4.006 -3.966 3.664 1.00 0.33 H new ATOM 0 HB2 CYS A 12 4.110 -3.762 0.907 1.00 0.33 H new ATOM 0 HB3 CYS A 12 4.375 -5.477 1.152 1.00 0.33 H new ATOM 147 N LYS A 13 4.815 -6.265 4.267 1.00 0.36 N ATOM 148 CA LYS A 13 5.421 -7.463 4.833 1.00 0.42 C ATOM 149 C LYS A 13 4.945 -8.727 4.102 1.00 0.43 C ATOM 150 O LYS A 13 3.779 -8.848 3.722 1.00 0.42 O ATOM 151 CB LYS A 13 5.083 -7.546 6.331 1.00 0.54 C ATOM 152 CG LYS A 13 5.113 -6.138 6.962 1.00 0.57 C ATOM 153 CD LYS A 13 6.566 -5.673 7.171 1.00 0.60 C ATOM 154 CE LYS A 13 6.901 -4.506 6.227 1.00 0.51 C ATOM 155 NZ LYS A 13 6.158 -3.279 6.649 1.00 0.52 N ATOM 0 H LYS A 13 3.876 -6.061 4.610 1.00 0.36 H new ATOM 0 HA LYS A 13 6.502 -7.400 4.708 1.00 0.42 H new ATOM 0 HB2 LYS A 13 4.097 -7.992 6.465 1.00 0.54 H new ATOM 0 HB3 LYS A 13 5.798 -8.195 6.837 1.00 0.54 H new ATOM 0 HG2 LYS A 13 4.588 -5.433 6.318 1.00 0.57 H new ATOM 0 HG3 LYS A 13 4.587 -6.149 7.917 1.00 0.57 H new ATOM 0 HD2 LYS A 13 6.709 -5.363 8.206 1.00 0.60 H new ATOM 0 HD3 LYS A 13 7.249 -6.503 6.989 1.00 0.60 H new ATOM 0 HE2 LYS A 13 7.974 -4.314 6.239 1.00 0.51 H new ATOM 0 HE3 LYS A 13 6.636 -4.768 5.203 1.00 0.51 H new ATOM 0 HZ1 LYS A 13 6.765 -2.444 6.520 1.00 0.52 H new ATOM 0 HZ2 LYS A 13 5.300 -3.176 6.070 1.00 0.52 H new ATOM 0 HZ3 LYS A 13 5.891 -3.362 7.651 1.00 0.52 H new ATOM 169 N GLY A 14 5.887 -9.649 3.899 1.00 0.49 N ATOM 170 CA GLY A 14 5.628 -10.913 3.198 1.00 0.54 C ATOM 171 C GLY A 14 4.276 -11.536 3.554 1.00 0.55 C ATOM 172 O GLY A 14 3.846 -11.503 4.705 1.00 0.59 O ATOM 0 H GLY A 14 6.851 -9.543 4.215 1.00 0.49 H new ATOM 0 HA2 GLY A 14 5.668 -10.739 2.123 1.00 0.54 H new ATOM 0 HA3 GLY A 14 6.421 -11.622 3.436 1.00 0.54 H new ATOM 176 N LYS A 15 3.636 -12.116 2.533 1.00 0.57 N ATOM 177 CA LYS A 15 2.333 -12.790 2.667 1.00 0.61 C ATOM 178 C LYS A 15 1.174 -11.850 2.330 1.00 0.53 C ATOM 179 O LYS A 15 0.086 -12.309 1.962 1.00 0.57 O ATOM 180 CB LYS A 15 2.144 -13.336 4.092 1.00 0.71 C ATOM 181 CG LYS A 15 1.073 -14.432 4.090 1.00 0.85 C ATOM 182 CD LYS A 15 -0.260 -13.862 4.597 1.00 0.90 C ATOM 183 CE LYS A 15 -1.419 -14.437 3.777 1.00 1.07 C ATOM 184 NZ LYS A 15 -1.752 -13.498 2.665 1.00 1.05 N ATOM 0 H LYS A 15 4.007 -12.133 1.583 1.00 0.57 H new ATOM 0 HA LYS A 15 2.328 -13.617 1.957 1.00 0.61 H new ATOM 0 HB2 LYS A 15 3.086 -13.736 4.466 1.00 0.71 H new ATOM 0 HB3 LYS A 15 1.851 -12.530 4.764 1.00 0.71 H new ATOM 0 HG2 LYS A 15 0.949 -14.829 3.083 1.00 0.85 H new ATOM 0 HG3 LYS A 15 1.388 -15.261 4.723 1.00 0.85 H new ATOM 0 HD2 LYS A 15 -0.392 -14.106 5.651 1.00 0.90 H new ATOM 0 HD3 LYS A 15 -0.253 -12.775 4.520 1.00 0.90 H new ATOM 0 HE2 LYS A 15 -1.146 -15.413 3.375 1.00 1.07 H new ATOM 0 HE3 LYS A 15 -2.290 -14.588 4.414 1.00 1.07 H new ATOM 0 HZ1 LYS A 15 -2.171 -14.030 1.875 1.00 1.05 H new ATOM 0 HZ2 LYS A 15 -2.432 -12.787 3.003 1.00 1.05 H new ATOM 0 HZ3 LYS A 15 -0.886 -13.022 2.341 1.00 1.05 H new ATOM 198 N MET A 16 1.404 -10.544 2.451 1.00 0.44 N ATOM 199 CA MET A 16 0.368 -9.554 2.146 1.00 0.41 C ATOM 200 C MET A 16 0.992 -8.325 1.481 1.00 0.32 C ATOM 201 O MET A 16 1.563 -7.476 2.165 1.00 0.36 O ATOM 202 CB MET A 16 -0.381 -9.118 3.426 1.00 0.51 C ATOM 203 CG MET A 16 -0.054 -10.044 4.609 1.00 1.01 C ATOM 204 SD MET A 16 -1.556 -10.348 5.572 1.00 1.98 S ATOM 205 CE MET A 16 -0.934 -9.756 7.166 1.00 2.48 C ATOM 0 H MET A 16 2.292 -10.146 2.756 1.00 0.44 H new ATOM 0 HA MET A 16 -0.346 -10.017 1.465 1.00 0.41 H new ATOM 0 HB2 MET A 16 -0.108 -8.093 3.678 1.00 0.51 H new ATOM 0 HB3 MET A 16 -1.455 -9.126 3.242 1.00 0.51 H new ATOM 0 HG2 MET A 16 0.354 -10.987 4.244 1.00 1.01 H new ATOM 0 HG3 MET A 16 0.709 -9.589 5.240 1.00 1.01 H new ATOM 0 HE1 MET A 16 -1.715 -9.855 7.920 1.00 2.48 H new ATOM 0 HE2 MET A 16 -0.067 -10.348 7.461 1.00 2.48 H new ATOM 0 HE3 MET A 16 -0.645 -8.709 7.078 1.00 2.48 H new ATOM 215 N ALA A 17 0.903 -8.223 0.154 1.00 0.28 N ATOM 216 CA ALA A 17 1.496 -7.070 -0.524 1.00 0.27 C ATOM 217 C ALA A 17 0.588 -6.460 -1.587 1.00 0.25 C ATOM 218 O ALA A 17 0.409 -7.007 -2.681 1.00 0.28 O ATOM 219 CB ALA A 17 2.824 -7.453 -1.158 1.00 0.37 C ATOM 0 H ALA A 17 0.443 -8.899 -0.455 1.00 0.28 H new ATOM 0 HA ALA A 17 1.647 -6.313 0.246 1.00 0.27 H new ATOM 0 HB1 ALA A 17 3.252 -6.584 -1.658 1.00 0.37 H new ATOM 0 HB2 ALA A 17 3.509 -7.801 -0.385 1.00 0.37 H new ATOM 0 HB3 ALA A 17 2.664 -8.249 -1.886 1.00 0.37 H new ATOM 225 N LYS A 18 0.058 -5.302 -1.243 1.00 0.23 N ATOM 226 CA LYS A 18 -0.800 -4.520 -2.133 1.00 0.26 C ATOM 227 C LYS A 18 -0.918 -3.090 -1.599 1.00 0.27 C ATOM 228 O LYS A 18 -1.428 -2.871 -0.497 1.00 0.32 O ATOM 229 CB LYS A 18 -2.194 -5.140 -2.311 1.00 0.30 C ATOM 230 CG LYS A 18 -2.521 -6.134 -1.193 1.00 0.31 C ATOM 231 CD LYS A 18 -3.200 -7.366 -1.806 1.00 0.37 C ATOM 232 CE LYS A 18 -2.163 -8.465 -2.053 1.00 0.39 C ATOM 233 NZ LYS A 18 -1.440 -8.189 -3.328 1.00 0.39 N ATOM 0 H LYS A 18 0.208 -4.868 -0.332 1.00 0.23 H new ATOM 0 HA LYS A 18 -0.334 -4.515 -3.118 1.00 0.26 H new ATOM 0 HB2 LYS A 18 -2.944 -4.349 -2.325 1.00 0.30 H new ATOM 0 HB3 LYS A 18 -2.246 -5.647 -3.275 1.00 0.30 H new ATOM 0 HG2 LYS A 18 -1.610 -6.427 -0.670 1.00 0.31 H new ATOM 0 HG3 LYS A 18 -3.176 -5.670 -0.456 1.00 0.31 H new ATOM 0 HD2 LYS A 18 -3.979 -7.733 -1.138 1.00 0.37 H new ATOM 0 HD3 LYS A 18 -3.686 -7.095 -2.743 1.00 0.37 H new ATOM 0 HE2 LYS A 18 -1.457 -8.506 -1.224 1.00 0.39 H new ATOM 0 HE3 LYS A 18 -2.653 -9.437 -2.103 1.00 0.39 H new ATOM 0 HZ1 LYS A 18 -1.231 -9.087 -3.810 1.00 0.39 H new ATOM 0 HZ2 LYS A 18 -2.034 -7.596 -3.942 1.00 0.39 H new ATOM 0 HZ3 LYS A 18 -0.550 -7.692 -3.122 1.00 0.39 H new ATOM 247 N PRO A 19 -0.438 -2.125 -2.339 1.00 0.29 N ATOM 248 CA PRO A 19 -0.471 -0.695 -1.914 1.00 0.33 C ATOM 249 C PRO A 19 -1.832 -0.035 -2.117 1.00 0.28 C ATOM 250 O PRO A 19 -2.385 -0.047 -3.220 1.00 0.34 O ATOM 251 CB PRO A 19 0.581 -0.050 -2.812 1.00 0.40 C ATOM 252 CG PRO A 19 0.555 -0.852 -4.069 1.00 0.39 C ATOM 253 CD PRO A 19 0.193 -2.282 -3.663 1.00 0.33 C ATOM 0 HA PRO A 19 -0.280 -0.585 -0.847 1.00 0.33 H new ATOM 0 HB2 PRO A 19 0.347 0.997 -3.006 1.00 0.40 H new ATOM 0 HB3 PRO A 19 1.567 -0.075 -2.347 1.00 0.40 H new ATOM 0 HG2 PRO A 19 -0.176 -0.451 -4.770 1.00 0.39 H new ATOM 0 HG3 PRO A 19 1.524 -0.824 -4.568 1.00 0.39 H new ATOM 0 HD2 PRO A 19 -0.489 -2.740 -4.379 1.00 0.33 H new ATOM 0 HD3 PRO A 19 1.076 -2.919 -3.612 1.00 0.33 H new ATOM 261 N THR A 20 -2.351 0.565 -1.050 1.00 0.28 N ATOM 262 CA THR A 20 -3.631 1.261 -1.116 1.00 0.26 C ATOM 263 C THR A 20 -3.399 2.761 -0.992 1.00 0.23 C ATOM 264 O THR A 20 -2.956 3.251 0.052 1.00 0.29 O ATOM 265 CB THR A 20 -4.571 0.794 0.001 1.00 0.29 C ATOM 266 OG1 THR A 20 -4.100 1.272 1.254 1.00 0.32 O ATOM 267 CG2 THR A 20 -4.618 -0.731 0.027 1.00 0.39 C ATOM 0 H THR A 20 -1.906 0.583 -0.132 1.00 0.28 H new ATOM 0 HA THR A 20 -4.098 1.033 -2.074 1.00 0.26 H new ATOM 0 HB THR A 20 -5.571 1.186 -0.185 1.00 0.29 H new ATOM 0 HG1 THR A 20 -3.174 1.578 1.160 1.00 0.32 H new ATOM 0 HG21 THR A 20 -5.287 -1.061 0.822 1.00 0.39 H new ATOM 0 HG22 THR A 20 -4.983 -1.100 -0.931 1.00 0.39 H new ATOM 0 HG23 THR A 20 -3.617 -1.123 0.209 1.00 0.39 H new ATOM 275 N CYS A 21 -3.690 3.478 -2.067 1.00 0.21 N ATOM 276 CA CYS A 21 -3.513 4.925 -2.091 1.00 0.21 C ATOM 277 C CYS A 21 -4.851 5.616 -2.330 1.00 0.23 C ATOM 278 O CYS A 21 -5.483 5.443 -3.378 1.00 0.30 O ATOM 279 CB CYS A 21 -2.497 5.323 -3.165 1.00 0.22 C ATOM 280 SG CYS A 21 -0.882 5.549 -2.374 1.00 0.26 S ATOM 0 H CYS A 21 -4.050 3.083 -2.936 1.00 0.21 H new ATOM 0 HA CYS A 21 -3.128 5.246 -1.123 1.00 0.21 H new ATOM 0 HB2 CYS A 21 -2.438 4.553 -3.934 1.00 0.22 H new ATOM 0 HB3 CYS A 21 -2.809 6.243 -3.659 1.00 0.22 H new ATOM 285 N GLU A 22 -5.278 6.380 -1.335 1.00 0.24 N ATOM 286 CA GLU A 22 -6.526 7.091 -1.391 1.00 0.30 C ATOM 287 C GLU A 22 -6.361 8.447 -0.719 1.00 0.34 C ATOM 288 O GLU A 22 -5.783 8.558 0.362 1.00 0.40 O ATOM 289 CB GLU A 22 -7.627 6.275 -0.695 1.00 0.35 C ATOM 290 CG GLU A 22 -7.039 5.478 0.483 1.00 0.32 C ATOM 291 CD GLU A 22 -6.911 3.994 0.130 1.00 0.39 C ATOM 292 OE1 GLU A 22 -6.427 3.692 -0.947 1.00 0.63 O ATOM 293 OE2 GLU A 22 -7.284 3.175 0.955 1.00 0.62 O ATOM 0 H GLU A 22 -4.759 6.518 -0.468 1.00 0.24 H new ATOM 0 HA GLU A 22 -6.816 7.241 -2.431 1.00 0.30 H new ATOM 0 HB2 GLU A 22 -8.411 6.942 -0.336 1.00 0.35 H new ATOM 0 HB3 GLU A 22 -8.090 5.594 -1.409 1.00 0.35 H new ATOM 0 HG2 GLU A 22 -6.060 5.879 0.746 1.00 0.32 H new ATOM 0 HG3 GLU A 22 -7.677 5.594 1.360 1.00 0.32 H new ATOM 300 N ASN A 23 -6.858 9.462 -1.385 1.00 0.39 N ATOM 301 CA ASN A 23 -6.789 10.843 -0.888 1.00 0.47 C ATOM 302 C ASN A 23 -5.429 11.154 -0.263 1.00 0.47 C ATOM 303 O ASN A 23 -5.347 11.644 0.866 1.00 0.52 O ATOM 304 CB ASN A 23 -7.908 11.098 0.127 1.00 0.53 C ATOM 305 CG ASN A 23 -7.907 10.030 1.211 1.00 0.56 C ATOM 306 OD1 ASN A 23 -7.019 10.081 2.156 1.00 0.75 O flip ATOM 307 ND2 ASN A 23 -8.737 9.125 1.193 1.00 0.76 N flip ATOM 0 H ASN A 23 -7.324 9.369 -2.287 1.00 0.39 H new ATOM 0 HA ASN A 23 -6.920 11.507 -1.742 1.00 0.47 H new ATOM 0 HB2 ASN A 23 -7.778 12.081 0.579 1.00 0.53 H new ATOM 0 HB3 ASN A 23 -8.872 11.106 -0.382 1.00 0.53 H new ATOM 0 HD21 ASN A 23 -9.434 9.087 0.449 1.00 0.76 H new ATOM 0 HD22 ASN A 23 -8.729 8.411 1.922 1.00 0.76 H new ATOM 314 N GLU A 24 -4.373 10.869 -1.016 1.00 0.45 N ATOM 315 CA GLU A 24 -3.003 11.128 -0.575 1.00 0.49 C ATOM 316 C GLU A 24 -2.590 10.205 0.573 1.00 0.45 C ATOM 317 O GLU A 24 -1.463 10.286 1.065 1.00 0.53 O ATOM 318 CB GLU A 24 -2.840 12.598 -0.152 1.00 0.59 C ATOM 319 CG GLU A 24 -2.971 13.541 -1.367 1.00 0.84 C ATOM 320 CD GLU A 24 -3.515 12.806 -2.593 1.00 0.80 C ATOM 321 OE1 GLU A 24 -2.715 12.260 -3.333 1.00 1.28 O ATOM 322 OE2 GLU A 24 -4.723 12.803 -2.773 1.00 1.16 O ATOM 0 H GLU A 24 -4.439 10.454 -1.945 1.00 0.45 H new ATOM 0 HA GLU A 24 -2.347 10.923 -1.421 1.00 0.49 H new ATOM 0 HB2 GLU A 24 -3.594 12.852 0.593 1.00 0.59 H new ATOM 0 HB3 GLU A 24 -1.867 12.739 0.319 1.00 0.59 H new ATOM 0 HG2 GLU A 24 -3.633 14.370 -1.116 1.00 0.84 H new ATOM 0 HG3 GLU A 24 -1.997 13.971 -1.602 1.00 0.84 H new ATOM 329 N VAL A 25 -3.489 9.322 0.992 1.00 0.39 N ATOM 330 CA VAL A 25 -3.176 8.394 2.073 1.00 0.39 C ATOM 331 C VAL A 25 -2.807 7.027 1.504 1.00 0.33 C ATOM 332 O VAL A 25 -3.660 6.306 0.981 1.00 0.39 O ATOM 333 CB VAL A 25 -4.372 8.263 3.026 1.00 0.43 C ATOM 334 CG1 VAL A 25 -4.101 7.157 4.050 1.00 0.47 C ATOM 335 CG2 VAL A 25 -4.577 9.587 3.767 1.00 0.58 C ATOM 0 H VAL A 25 -4.429 9.229 0.606 1.00 0.39 H new ATOM 0 HA VAL A 25 -2.325 8.784 2.631 1.00 0.39 H new ATOM 0 HB VAL A 25 -5.263 8.016 2.450 1.00 0.43 H new ATOM 0 HG11 VAL A 25 -4.953 7.068 4.724 1.00 0.47 H new ATOM 0 HG12 VAL A 25 -3.948 6.210 3.531 1.00 0.47 H new ATOM 0 HG13 VAL A 25 -3.208 7.404 4.625 1.00 0.47 H new ATOM 0 HG21 VAL A 25 -5.426 9.497 4.445 1.00 0.58 H new ATOM 0 HG22 VAL A 25 -3.680 9.827 4.338 1.00 0.58 H new ATOM 0 HG23 VAL A 25 -4.771 10.381 3.046 1.00 0.58 H new ATOM 345 N CYS A 26 -1.525 6.683 1.600 1.00 0.31 N ATOM 346 CA CYS A 26 -1.045 5.408 1.092 1.00 0.29 C ATOM 347 C CYS A 26 -0.888 4.393 2.222 1.00 0.30 C ATOM 348 O CYS A 26 -0.277 4.680 3.251 1.00 0.37 O ATOM 349 CB CYS A 26 0.301 5.594 0.388 1.00 0.34 C ATOM 350 SG CYS A 26 1.651 5.145 1.504 1.00 0.39 S ATOM 0 H CYS A 26 -0.805 7.269 2.024 1.00 0.31 H new ATOM 0 HA CYS A 26 -1.781 5.031 0.382 1.00 0.29 H new ATOM 0 HB2 CYS A 26 0.340 4.976 -0.509 1.00 0.34 H new ATOM 0 HB3 CYS A 26 0.413 6.630 0.067 1.00 0.34 H new ATOM 355 N LYS A 27 -1.442 3.204 2.016 1.00 0.29 N ATOM 356 CA LYS A 27 -1.347 2.133 3.012 1.00 0.33 C ATOM 357 C LYS A 27 -1.286 0.777 2.310 1.00 0.32 C ATOM 358 O LYS A 27 -1.913 0.589 1.269 1.00 0.38 O ATOM 359 CB LYS A 27 -2.563 2.138 3.959 1.00 0.36 C ATOM 360 CG LYS A 27 -2.982 3.569 4.325 1.00 0.35 C ATOM 361 CD LYS A 27 -4.511 3.676 4.290 1.00 0.41 C ATOM 362 CE LYS A 27 -4.984 3.827 2.839 1.00 0.40 C ATOM 363 NZ LYS A 27 -5.587 2.543 2.379 1.00 0.39 N ATOM 0 H LYS A 27 -1.960 2.954 1.174 1.00 0.29 H new ATOM 0 HA LYS A 27 -0.442 2.304 3.595 1.00 0.33 H new ATOM 0 HB2 LYS A 27 -3.398 1.623 3.484 1.00 0.36 H new ATOM 0 HB3 LYS A 27 -2.322 1.585 4.866 1.00 0.36 H new ATOM 0 HG2 LYS A 27 -2.611 3.826 5.317 1.00 0.35 H new ATOM 0 HG3 LYS A 27 -2.541 4.279 3.626 1.00 0.35 H new ATOM 0 HD2 LYS A 27 -4.958 2.789 4.738 1.00 0.41 H new ATOM 0 HD3 LYS A 27 -4.839 4.531 4.881 1.00 0.41 H new ATOM 0 HE2 LYS A 27 -5.715 4.632 2.765 1.00 0.40 H new ATOM 0 HE3 LYS A 27 -4.145 4.098 2.198 1.00 0.40 H new ATOM 0 HZ1 LYS A 27 -6.369 2.742 1.722 1.00 0.39 H new ATOM 0 HZ2 LYS A 27 -4.864 1.974 1.894 1.00 0.39 H new ATOM 0 HZ3 LYS A 27 -5.950 2.016 3.199 1.00 0.39 H new ATOM 377 N CYS A 28 -0.562 -0.174 2.888 1.00 0.33 N ATOM 378 CA CYS A 28 -0.482 -1.511 2.303 1.00 0.33 C ATOM 379 C CYS A 28 -1.587 -2.372 2.897 1.00 0.35 C ATOM 380 O CYS A 28 -1.476 -2.844 4.026 1.00 0.42 O ATOM 381 CB CYS A 28 0.880 -2.148 2.579 1.00 0.36 C ATOM 382 SG CYS A 28 1.346 -3.178 1.164 1.00 0.39 S ATOM 0 H CYS A 28 -0.028 -0.050 3.748 1.00 0.33 H new ATOM 0 HA CYS A 28 -0.604 -1.436 1.223 1.00 0.33 H new ATOM 0 HB2 CYS A 28 1.630 -1.375 2.746 1.00 0.36 H new ATOM 0 HB3 CYS A 28 0.837 -2.751 3.486 1.00 0.36 H new ATOM 387 N ASN A 29 -2.670 -2.541 2.146 1.00 0.31 N ATOM 388 CA ASN A 29 -3.808 -3.311 2.634 1.00 0.32 C ATOM 389 C ASN A 29 -4.428 -4.179 1.542 1.00 0.29 C ATOM 390 O ASN A 29 -4.547 -3.767 0.389 1.00 0.32 O ATOM 391 CB ASN A 29 -4.867 -2.361 3.198 1.00 0.38 C ATOM 392 CG ASN A 29 -6.081 -3.154 3.659 1.00 0.51 C ATOM 393 OD1 ASN A 29 -5.934 -4.199 4.287 1.00 0.78 O ATOM 394 ND2 ASN A 29 -7.275 -2.724 3.383 1.00 0.88 N ATOM 0 H ASN A 29 -2.784 -2.160 1.207 1.00 0.31 H new ATOM 0 HA ASN A 29 -3.443 -3.977 3.416 1.00 0.32 H new ATOM 0 HB2 ASN A 29 -4.453 -1.795 4.033 1.00 0.38 H new ATOM 0 HB3 ASN A 29 -5.161 -1.638 2.437 1.00 0.38 H new ATOM 0 HD21 ASN A 29 -8.091 -3.254 3.688 1.00 0.88 H new ATOM 0 HD22 ASN A 29 -7.397 -1.856 2.861 1.00 0.88 H new ATOM 401 N ILE A 30 -4.844 -5.378 1.931 1.00 0.33 N ATOM 402 CA ILE A 30 -5.482 -6.306 1.000 1.00 0.37 C ATOM 403 C ILE A 30 -6.854 -5.793 0.580 1.00 0.39 C ATOM 404 O ILE A 30 -7.610 -5.250 1.386 1.00 0.42 O ATOM 405 CB ILE A 30 -5.602 -7.714 1.615 1.00 0.46 C ATOM 406 CG1 ILE A 30 -5.391 -7.648 3.130 1.00 0.46 C ATOM 407 CG2 ILE A 30 -4.561 -8.656 0.999 1.00 0.56 C ATOM 408 CD1 ILE A 30 -3.895 -7.483 3.413 1.00 0.52 C ATOM 0 H ILE A 30 -4.752 -5.732 2.883 1.00 0.33 H new ATOM 0 HA ILE A 30 -4.851 -6.374 0.114 1.00 0.37 H new ATOM 0 HB ILE A 30 -6.601 -8.096 1.404 1.00 0.46 H new ATOM 0 HG12 ILE A 30 -5.949 -6.813 3.553 1.00 0.46 H new ATOM 0 HG13 ILE A 30 -5.767 -8.555 3.603 1.00 0.46 H new ATOM 0 HG21 ILE A 30 -4.658 -9.646 1.444 1.00 0.56 H new ATOM 0 HG22 ILE A 30 -4.723 -8.724 -0.077 1.00 0.56 H new ATOM 0 HG23 ILE A 30 -3.561 -8.269 1.192 1.00 0.56 H new ATOM 0 HD11 ILE A 30 -3.732 -7.435 4.490 1.00 0.52 H new ATOM 0 HD12 ILE A 30 -3.351 -8.333 3.001 1.00 0.52 H new ATOM 0 HD13 ILE A 30 -3.536 -6.564 2.950 1.00 0.52 H new ATOM 420 N GLY A 31 -7.157 -5.974 -0.698 1.00 0.43 N ATOM 421 CA GLY A 31 -8.432 -5.535 -1.262 1.00 0.50 C ATOM 422 C GLY A 31 -8.246 -4.372 -2.236 1.00 0.47 C ATOM 423 O GLY A 31 -9.098 -4.126 -3.088 1.00 0.54 O ATOM 0 H GLY A 31 -6.535 -6.424 -1.370 1.00 0.43 H new ATOM 0 HA2 GLY A 31 -8.909 -6.369 -1.777 1.00 0.50 H new ATOM 0 HA3 GLY A 31 -9.102 -5.233 -0.457 1.00 0.50 H new ATOM 427 N LYS A 32 -7.125 -3.669 -2.116 1.00 0.40 N ATOM 428 CA LYS A 32 -6.833 -2.538 -3.002 1.00 0.39 C ATOM 429 C LYS A 32 -5.352 -2.527 -3.389 1.00 0.37 C ATOM 430 O LYS A 32 -4.485 -2.806 -2.562 1.00 0.39 O ATOM 431 CB LYS A 32 -7.207 -1.220 -2.305 1.00 0.40 C ATOM 432 CG LYS A 32 -7.192 -0.066 -3.318 1.00 0.53 C ATOM 433 CD LYS A 32 -7.814 1.184 -2.677 1.00 0.53 C ATOM 434 CE LYS A 32 -7.659 2.389 -3.616 1.00 0.51 C ATOM 435 NZ LYS A 32 -6.476 3.195 -3.194 1.00 0.47 N ATOM 0 H LYS A 32 -6.404 -3.858 -1.419 1.00 0.40 H new ATOM 0 HA LYS A 32 -7.426 -2.643 -3.911 1.00 0.39 H new ATOM 0 HB2 LYS A 32 -8.196 -1.306 -1.854 1.00 0.40 H new ATOM 0 HB3 LYS A 32 -6.505 -1.015 -1.497 1.00 0.40 H new ATOM 0 HG2 LYS A 32 -6.169 0.143 -3.632 1.00 0.53 H new ATOM 0 HG3 LYS A 32 -7.749 -0.345 -4.212 1.00 0.53 H new ATOM 0 HD2 LYS A 32 -8.869 1.009 -2.468 1.00 0.53 H new ATOM 0 HD3 LYS A 32 -7.331 1.392 -1.722 1.00 0.53 H new ATOM 0 HE2 LYS A 32 -7.534 2.050 -4.644 1.00 0.51 H new ATOM 0 HE3 LYS A 32 -8.559 3.003 -3.590 1.00 0.51 H new ATOM 0 HZ1 LYS A 32 -6.418 4.056 -3.774 1.00 0.47 H new ATOM 0 HZ2 LYS A 32 -6.574 3.458 -2.193 1.00 0.47 H new ATOM 0 HZ3 LYS A 32 -5.610 2.633 -3.321 1.00 0.47 H new ATOM 449 N LYS A 33 -5.067 -2.214 -4.652 1.00 0.42 N ATOM 450 CA LYS A 33 -3.683 -2.184 -5.129 1.00 0.44 C ATOM 451 C LYS A 33 -3.448 -1.006 -6.076 1.00 0.43 C ATOM 452 O LYS A 33 -3.799 -1.062 -7.259 1.00 0.49 O ATOM 453 CB LYS A 33 -3.356 -3.499 -5.849 1.00 0.56 C ATOM 454 CG LYS A 33 -1.984 -3.398 -6.537 1.00 0.61 C ATOM 455 CD LYS A 33 -2.167 -3.371 -8.063 1.00 0.70 C ATOM 456 CE LYS A 33 -1.295 -2.270 -8.675 1.00 0.73 C ATOM 457 NZ LYS A 33 -2.093 -1.017 -8.781 1.00 0.63 N ATOM 0 H LYS A 33 -5.766 -1.980 -5.357 1.00 0.42 H new ATOM 0 HA LYS A 33 -3.028 -2.063 -4.266 1.00 0.44 H new ATOM 0 HB2 LYS A 33 -3.354 -4.323 -5.135 1.00 0.56 H new ATOM 0 HB3 LYS A 33 -4.127 -3.720 -6.588 1.00 0.56 H new ATOM 0 HG2 LYS A 33 -1.467 -2.497 -6.208 1.00 0.61 H new ATOM 0 HG3 LYS A 33 -1.361 -4.245 -6.251 1.00 0.61 H new ATOM 0 HD2 LYS A 33 -1.897 -4.338 -8.487 1.00 0.70 H new ATOM 0 HD3 LYS A 33 -3.214 -3.196 -8.309 1.00 0.70 H new ATOM 0 HE2 LYS A 33 -0.413 -2.102 -8.057 1.00 0.73 H new ATOM 0 HE3 LYS A 33 -0.941 -2.575 -9.660 1.00 0.73 H new ATOM 0 HZ1 LYS A 33 -1.535 -0.218 -8.416 1.00 0.63 H new ATOM 0 HZ2 LYS A 33 -2.336 -0.843 -9.777 1.00 0.63 H new ATOM 0 HZ3 LYS A 33 -2.966 -1.113 -8.224 1.00 0.63 H new ATOM 471 N ASP A 34 -2.839 0.050 -5.551 1.00 0.40 N ATOM 472 CA ASP A 34 -2.543 1.229 -6.355 1.00 0.44 C ATOM 473 C ASP A 34 -1.086 1.195 -6.832 1.00 0.54 C ATOM 474 O ASP A 34 -0.861 0.755 -7.951 1.00 0.74 O ATOM 475 CB ASP A 34 -2.801 2.493 -5.528 1.00 0.45 C ATOM 476 CG ASP A 34 -4.259 2.548 -5.095 1.00 0.40 C ATOM 477 OD1 ASP A 34 -5.090 2.913 -5.904 1.00 0.73 O ATOM 478 OD2 ASP A 34 -4.526 2.231 -3.946 1.00 0.40 O ATOM 479 OXT ASP A 34 -0.214 1.595 -6.072 1.00 0.80 O ATOM 0 H ASP A 34 -2.542 0.114 -4.577 1.00 0.40 H new ATOM 0 HA ASP A 34 -3.192 1.236 -7.230 1.00 0.44 H new ATOM 0 HB2 ASP A 34 -2.153 2.502 -4.652 1.00 0.45 H new ATOM 0 HB3 ASP A 34 -2.555 3.378 -6.115 1.00 0.45 H new