USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 241 hydrogens (2 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 26 ASN : amide:sc= 0.854 K(o=2,f=-2.4) USER MOD Set 1.2: A 27 THR OG1 : rot -71:sc= 1.15 USER MOD Set 2.1: A 11 LYS NZ :NH3+ 168:sc= 1.06 (180deg=0) USER MOD Set 2.2: A 14 GLN : amide:sc= 0.928 K(o=2,f=-3.2) USER MOD Set 3.1: A 3 ASN : amide:sc= 0.495 K(o=0.98,f=0.27) USER MOD Set 3.2: A 6 THR OG1 : rot -170:sc= 0.482 USER MOD Single : A 1 CYS N :NH3+ 138:sc= 0.0824 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HD1:sc= -0.0273 X(o=-0.027,f=-0.41) USER MOD Single : A 18 LYS NZ :NH3+ -152:sc= 1.03 (180deg=-0.549!) USER MOD Single : A 20 GLN : amide:sc= -0.145 K(o=-0.14,f=-3.3!) USER MOD Single : A 21 THR OG1 : rot 10:sc= 1.15 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 35:sc= 0.227 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 44.358 29.653 26.116 1.00 0.00 N ATOM 2 CA CYS A 1 44.662 28.214 25.971 1.00 0.00 C ATOM 3 C CYS A 1 46.174 28.037 26.062 1.00 0.00 C ATOM 4 O CYS A 1 46.891 28.876 25.531 1.00 0.00 O ATOM 5 CB CYS A 1 44.123 27.643 24.634 1.00 0.00 C ATOM 6 SG CYS A 1 44.771 26.009 24.161 1.00 0.00 S ATOM 0 H1 CYS A 1 43.624 29.923 25.431 1.00 0.00 H new ATOM 0 H2 CYS A 1 44.018 29.840 27.081 1.00 0.00 H new ATOM 0 H3 CYS A 1 45.219 30.209 25.938 1.00 0.00 H new ATOM 0 HA CYS A 1 44.166 27.660 26.768 1.00 0.00 H new ATOM 0 HB2 CYS A 1 43.037 27.579 24.698 1.00 0.00 H new ATOM 0 HB3 CYS A 1 44.354 28.350 23.838 1.00 0.00 H new ATOM 11 N SER A 2 46.646 26.970 26.713 1.00 0.00 N ATOM 12 CA SER A 2 48.083 26.646 26.836 1.00 0.00 C ATOM 13 C SER A 2 48.356 25.219 26.350 1.00 0.00 C ATOM 14 O SER A 2 48.979 25.029 25.310 1.00 0.00 O ATOM 15 CB SER A 2 48.597 26.873 28.263 1.00 0.00 C ATOM 16 OG SER A 2 48.269 28.175 28.732 1.00 0.00 O ATOM 0 H SER A 2 46.039 26.294 27.177 1.00 0.00 H new ATOM 0 HA SER A 2 48.639 27.329 26.194 1.00 0.00 H new ATOM 0 HB2 SER A 2 48.167 26.126 28.929 1.00 0.00 H new ATOM 0 HB3 SER A 2 49.678 26.737 28.288 1.00 0.00 H new ATOM 0 HG SER A 2 48.608 28.289 29.644 1.00 0.00 H new ATOM 22 N ASN A 3 47.861 24.204 27.064 1.00 0.00 N ATOM 23 CA ASN A 3 48.030 22.808 26.651 1.00 0.00 C ATOM 24 C ASN A 3 47.014 22.456 25.547 1.00 0.00 C ATOM 25 O ASN A 3 45.887 22.052 25.837 1.00 0.00 O ATOM 26 CB ASN A 3 47.938 21.880 27.873 1.00 0.00 C ATOM 27 CG ASN A 3 48.492 20.495 27.553 1.00 0.00 C ATOM 28 OD1 ASN A 3 49.503 20.348 26.877 1.00 0.00 O ATOM 29 ND2 ASN A 3 47.859 19.446 28.017 1.00 0.00 N ATOM 0 H ASN A 3 47.339 24.323 27.932 1.00 0.00 H new ATOM 0 HA ASN A 3 49.022 22.665 26.223 1.00 0.00 H new ATOM 0 HB2 ASN A 3 48.492 22.314 28.705 1.00 0.00 H new ATOM 0 HB3 ASN A 3 46.899 21.795 28.192 1.00 0.00 H new ATOM 0 HD21 ASN A 3 48.208 18.509 27.815 1.00 0.00 H new ATOM 0 HD22 ASN A 3 47.017 19.566 28.580 1.00 0.00 H new ATOM 36 N LEU A 4 47.414 22.645 24.282 1.00 0.00 N ATOM 37 CA LEU A 4 46.613 22.431 23.066 1.00 0.00 C ATOM 38 C LEU A 4 45.806 21.127 23.088 1.00 0.00 C ATOM 39 O LEU A 4 44.624 21.149 22.751 1.00 0.00 O ATOM 40 CB LEU A 4 47.536 22.514 21.833 1.00 0.00 C ATOM 41 CG LEU A 4 47.910 23.963 21.478 1.00 0.00 C ATOM 42 CD1 LEU A 4 49.335 24.039 20.933 1.00 0.00 C ATOM 43 CD2 LEU A 4 46.955 24.531 20.427 1.00 0.00 C ATOM 0 H LEU A 4 48.357 22.969 24.066 1.00 0.00 H new ATOM 0 HA LEU A 4 45.864 23.222 23.016 1.00 0.00 H new ATOM 0 HB2 LEU A 4 48.445 21.943 22.024 1.00 0.00 H new ATOM 0 HB3 LEU A 4 47.041 22.050 20.980 1.00 0.00 H new ATOM 0 HG LEU A 4 47.836 24.550 22.394 1.00 0.00 H new ATOM 0 HD11 LEU A 4 49.577 25.074 20.689 1.00 0.00 H new ATOM 0 HD12 LEU A 4 50.032 23.671 21.686 1.00 0.00 H new ATOM 0 HD13 LEU A 4 49.414 23.426 20.035 1.00 0.00 H new ATOM 0 HD21 LEU A 4 47.240 25.557 20.193 1.00 0.00 H new ATOM 0 HD22 LEU A 4 47.007 23.924 19.523 1.00 0.00 H new ATOM 0 HD23 LEU A 4 45.937 24.517 20.815 1.00 0.00 H new ATOM 55 N SER A 5 46.413 20.012 23.505 1.00 0.00 N ATOM 56 CA SER A 5 45.750 18.707 23.627 1.00 0.00 C ATOM 57 C SER A 5 44.517 18.796 24.531 1.00 0.00 C ATOM 58 O SER A 5 43.420 18.413 24.123 1.00 0.00 O ATOM 59 CB SER A 5 46.732 17.629 24.101 1.00 0.00 C ATOM 60 OG SER A 5 47.435 18.053 25.254 1.00 0.00 O ATOM 0 H SER A 5 47.397 19.989 23.773 1.00 0.00 H new ATOM 0 HA SER A 5 45.402 18.412 22.637 1.00 0.00 H new ATOM 0 HB2 SER A 5 46.190 16.709 24.320 1.00 0.00 H new ATOM 0 HB3 SER A 5 47.439 17.400 23.304 1.00 0.00 H new ATOM 0 HG SER A 5 48.054 17.348 25.538 1.00 0.00 H new ATOM 66 N THR A 6 44.653 19.343 25.747 1.00 0.00 N ATOM 67 CA THR A 6 43.525 19.533 26.676 1.00 0.00 C ATOM 68 C THR A 6 42.500 20.518 26.101 1.00 0.00 C ATOM 69 O THR A 6 41.307 20.315 26.303 1.00 0.00 O ATOM 70 CB THR A 6 43.972 20.006 28.070 1.00 0.00 C ATOM 71 OG1 THR A 6 45.046 19.232 28.556 1.00 0.00 O ATOM 72 CG2 THR A 6 42.860 19.860 29.110 1.00 0.00 C ATOM 0 H THR A 6 45.547 19.667 26.116 1.00 0.00 H new ATOM 0 HA THR A 6 43.062 18.553 26.795 1.00 0.00 H new ATOM 0 HB THR A 6 44.253 21.051 27.940 1.00 0.00 H new ATOM 0 HG1 THR A 6 45.205 19.448 29.499 1.00 0.00 H new ATOM 0 HG21 THR A 6 43.220 20.206 30.079 1.00 0.00 H new ATOM 0 HG22 THR A 6 41.999 20.457 28.809 1.00 0.00 H new ATOM 0 HG23 THR A 6 42.567 18.813 29.185 1.00 0.00 H new ATOM 80 N CYS A 7 42.919 21.556 25.362 1.00 0.00 N ATOM 81 CA CYS A 7 41.992 22.509 24.732 1.00 0.00 C ATOM 82 C CYS A 7 41.124 21.797 23.669 1.00 0.00 C ATOM 83 O CYS A 7 39.900 21.949 23.666 1.00 0.00 O ATOM 84 CB CYS A 7 42.761 23.709 24.145 1.00 0.00 C ATOM 85 SG CYS A 7 43.810 24.628 25.318 1.00 0.00 S ATOM 0 H CYS A 7 43.903 21.758 25.185 1.00 0.00 H new ATOM 0 HA CYS A 7 41.317 22.901 25.493 1.00 0.00 H new ATOM 0 HB2 CYS A 7 43.389 23.350 23.329 1.00 0.00 H new ATOM 0 HB3 CYS A 7 42.040 24.402 23.712 1.00 0.00 H new ATOM 90 N VAL A 8 41.744 20.990 22.794 1.00 0.00 N ATOM 91 CA VAL A 8 41.058 20.195 21.754 1.00 0.00 C ATOM 92 C VAL A 8 40.155 19.143 22.406 1.00 0.00 C ATOM 93 O VAL A 8 38.993 19.044 22.014 1.00 0.00 O ATOM 94 CB VAL A 8 42.065 19.550 20.779 1.00 0.00 C ATOM 95 CG1 VAL A 8 41.408 18.545 19.820 1.00 0.00 C ATOM 96 CG2 VAL A 8 42.723 20.632 19.913 1.00 0.00 C ATOM 0 H VAL A 8 42.757 20.867 22.786 1.00 0.00 H new ATOM 0 HA VAL A 8 40.433 20.866 21.165 1.00 0.00 H new ATOM 0 HB VAL A 8 42.792 19.026 21.400 1.00 0.00 H new ATOM 0 HG11 VAL A 8 42.166 18.124 19.159 1.00 0.00 H new ATOM 0 HG12 VAL A 8 40.943 17.744 20.395 1.00 0.00 H new ATOM 0 HG13 VAL A 8 40.649 19.053 19.225 1.00 0.00 H new ATOM 0 HG21 VAL A 8 43.432 20.168 19.228 1.00 0.00 H new ATOM 0 HG22 VAL A 8 41.957 21.157 19.342 1.00 0.00 H new ATOM 0 HG23 VAL A 8 43.248 21.341 20.553 1.00 0.00 H new ATOM 106 N LEU A 9 40.641 18.398 23.409 1.00 0.00 N ATOM 107 CA LEU A 9 39.839 17.403 24.141 1.00 0.00 C ATOM 108 C LEU A 9 38.658 18.089 24.838 1.00 0.00 C ATOM 109 O LEU A 9 37.542 17.577 24.804 1.00 0.00 O ATOM 110 CB LEU A 9 40.721 16.623 25.129 1.00 0.00 C ATOM 111 CG LEU A 9 41.677 15.622 24.457 1.00 0.00 C ATOM 112 CD1 LEU A 9 42.682 15.111 25.486 1.00 0.00 C ATOM 113 CD2 LEU A 9 40.941 14.413 23.876 1.00 0.00 C ATOM 0 H LEU A 9 41.604 18.468 23.738 1.00 0.00 H new ATOM 0 HA LEU A 9 39.430 16.680 23.436 1.00 0.00 H new ATOM 0 HB2 LEU A 9 41.306 17.331 25.715 1.00 0.00 H new ATOM 0 HB3 LEU A 9 40.079 16.085 25.827 1.00 0.00 H new ATOM 0 HG LEU A 9 42.172 16.151 23.642 1.00 0.00 H new ATOM 0 HD11 LEU A 9 43.360 14.402 25.011 1.00 0.00 H new ATOM 0 HD12 LEU A 9 43.254 15.949 25.883 1.00 0.00 H new ATOM 0 HD13 LEU A 9 42.151 14.616 26.299 1.00 0.00 H new ATOM 0 HD21 LEU A 9 41.660 13.737 23.413 1.00 0.00 H new ATOM 0 HD22 LEU A 9 40.413 13.890 24.674 1.00 0.00 H new ATOM 0 HD23 LEU A 9 40.225 14.749 23.126 1.00 0.00 H new ATOM 125 N GLY A 10 38.876 19.287 25.402 1.00 0.00 N ATOM 126 CA GLY A 10 37.848 20.103 26.061 1.00 0.00 C ATOM 127 C GLY A 10 36.759 20.455 25.048 1.00 0.00 C ATOM 128 O GLY A 10 35.572 20.314 25.346 1.00 0.00 O ATOM 0 H GLY A 10 39.797 19.725 25.412 1.00 0.00 H new ATOM 0 HA2 GLY A 10 37.417 19.558 26.901 1.00 0.00 H new ATOM 0 HA3 GLY A 10 38.293 21.012 26.465 1.00 0.00 H new ATOM 132 N LYS A 11 37.158 20.861 23.830 1.00 0.00 N ATOM 133 CA LYS A 11 36.205 21.183 22.748 1.00 0.00 C ATOM 134 C LYS A 11 35.494 19.908 22.301 1.00 0.00 C ATOM 135 O LYS A 11 34.283 19.941 22.164 1.00 0.00 O ATOM 136 CB LYS A 11 36.875 21.928 21.589 1.00 0.00 C ATOM 137 CG LYS A 11 37.019 23.437 21.859 1.00 0.00 C ATOM 138 CD LYS A 11 35.655 24.145 21.949 1.00 0.00 C ATOM 139 CE LYS A 11 35.779 25.668 22.011 1.00 0.00 C ATOM 140 NZ LYS A 11 34.436 26.282 21.959 1.00 0.00 N ATOM 0 H LYS A 11 38.137 20.975 23.568 1.00 0.00 H new ATOM 0 HA LYS A 11 35.454 21.873 23.134 1.00 0.00 H new ATOM 0 HB2 LYS A 11 37.861 21.499 21.408 1.00 0.00 H new ATOM 0 HB3 LYS A 11 36.291 21.779 20.681 1.00 0.00 H new ATOM 0 HG2 LYS A 11 37.566 23.587 22.790 1.00 0.00 H new ATOM 0 HG3 LYS A 11 37.611 23.892 21.064 1.00 0.00 H new ATOM 0 HD2 LYS A 11 35.050 23.869 21.085 1.00 0.00 H new ATOM 0 HD3 LYS A 11 35.126 23.792 22.834 1.00 0.00 H new ATOM 0 HE2 LYS A 11 36.289 25.963 22.928 1.00 0.00 H new ATOM 0 HE3 LYS A 11 36.385 26.027 21.179 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 34.506 27.290 22.204 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 34.047 26.185 21.000 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 33.809 25.804 22.637 1.00 0.00 H new ATOM 154 N LEU A 12 36.184 18.765 22.168 1.00 0.00 N ATOM 155 CA LEU A 12 35.556 17.483 21.797 1.00 0.00 C ATOM 156 C LEU A 12 34.476 17.141 22.836 1.00 0.00 C ATOM 157 O LEU A 12 33.337 16.887 22.453 1.00 0.00 O ATOM 158 CB LEU A 12 36.595 16.373 21.687 1.00 0.00 C ATOM 159 CG LEU A 12 37.301 16.301 20.319 1.00 0.00 C ATOM 160 CD1 LEU A 12 38.572 15.451 20.416 1.00 0.00 C ATOM 161 CD2 LEU A 12 36.393 15.666 19.261 1.00 0.00 C ATOM 0 H LEU A 12 37.191 18.701 22.314 1.00 0.00 H new ATOM 0 HA LEU A 12 35.091 17.577 20.815 1.00 0.00 H new ATOM 0 HB2 LEU A 12 37.346 16.516 22.464 1.00 0.00 H new ATOM 0 HB3 LEU A 12 36.111 15.417 21.884 1.00 0.00 H new ATOM 0 HG LEU A 12 37.546 17.323 20.031 1.00 0.00 H new ATOM 0 HD11 LEU A 12 39.058 15.411 19.441 1.00 0.00 H new ATOM 0 HD12 LEU A 12 39.252 15.895 21.143 1.00 0.00 H new ATOM 0 HD13 LEU A 12 38.311 14.441 20.733 1.00 0.00 H new ATOM 0 HD21 LEU A 12 36.918 15.629 18.306 1.00 0.00 H new ATOM 0 HD22 LEU A 12 36.127 14.655 19.569 1.00 0.00 H new ATOM 0 HD23 LEU A 12 35.487 16.262 19.154 1.00 0.00 H new ATOM 173 N SER A 13 34.782 17.232 24.135 1.00 0.00 N ATOM 174 CA SER A 13 33.804 17.000 25.212 1.00 0.00 C ATOM 175 C SER A 13 32.657 18.031 25.161 1.00 0.00 C ATOM 176 O SER A 13 31.521 17.656 25.427 1.00 0.00 O ATOM 177 CB SER A 13 34.478 17.079 26.584 1.00 0.00 C ATOM 178 OG SER A 13 35.271 15.925 26.812 1.00 0.00 O ATOM 0 H SER A 13 35.715 17.469 24.473 1.00 0.00 H new ATOM 0 HA SER A 13 33.393 16.002 25.062 1.00 0.00 H new ATOM 0 HB2 SER A 13 35.100 17.972 26.640 1.00 0.00 H new ATOM 0 HB3 SER A 13 33.721 17.168 27.364 1.00 0.00 H new ATOM 0 HG SER A 13 35.697 15.990 27.692 1.00 0.00 H new ATOM 184 N GLN A 14 32.921 19.291 24.787 1.00 0.00 N ATOM 185 CA GLN A 14 31.894 20.329 24.634 1.00 0.00 C ATOM 186 C GLN A 14 30.951 19.986 23.457 1.00 0.00 C ATOM 187 O GLN A 14 29.735 20.020 23.632 1.00 0.00 O ATOM 188 CB GLN A 14 32.566 21.705 24.497 1.00 0.00 C ATOM 189 CG GLN A 14 31.569 22.867 24.359 1.00 0.00 C ATOM 190 CD GLN A 14 32.214 24.214 24.688 1.00 0.00 C ATOM 191 OE1 GLN A 14 32.765 24.922 23.848 1.00 0.00 O ATOM 192 NE2 GLN A 14 32.167 24.635 25.935 1.00 0.00 N ATOM 0 H GLN A 14 33.864 19.621 24.580 1.00 0.00 H new ATOM 0 HA GLN A 14 31.266 20.369 25.524 1.00 0.00 H new ATOM 0 HB2 GLN A 14 33.197 21.880 25.369 1.00 0.00 H new ATOM 0 HB3 GLN A 14 33.222 21.695 23.626 1.00 0.00 H new ATOM 0 HG2 GLN A 14 31.178 22.891 23.342 1.00 0.00 H new ATOM 0 HG3 GLN A 14 30.721 22.699 25.023 1.00 0.00 H new ATOM 0 HE21 GLN A 14 31.715 24.064 26.649 1.00 0.00 H new ATOM 0 HE22 GLN A 14 32.583 25.532 26.187 1.00 0.00 H new ATOM 201 N GLU A 15 31.479 19.608 22.289 1.00 0.00 N ATOM 202 CA GLU A 15 30.655 19.215 21.128 1.00 0.00 C ATOM 203 C GLU A 15 29.885 17.907 21.463 1.00 0.00 C ATOM 204 O GLU A 15 28.719 17.766 21.096 1.00 0.00 O ATOM 205 CB GLU A 15 31.496 19.095 19.856 1.00 0.00 C ATOM 206 CG GLU A 15 32.293 20.350 19.436 1.00 0.00 C ATOM 207 CD GLU A 15 31.503 21.668 19.513 1.00 0.00 C ATOM 208 OE1 GLU A 15 30.388 21.739 18.954 1.00 0.00 O ATOM 209 OE2 GLU A 15 31.956 22.657 20.140 1.00 0.00 O ATOM 0 H GLU A 15 32.483 19.564 22.116 1.00 0.00 H new ATOM 0 HA GLU A 15 29.923 19.997 20.925 1.00 0.00 H new ATOM 0 HB2 GLU A 15 32.199 18.273 19.988 1.00 0.00 H new ATOM 0 HB3 GLU A 15 30.835 18.820 19.034 1.00 0.00 H new ATOM 0 HG2 GLU A 15 33.175 20.433 20.071 1.00 0.00 H new ATOM 0 HG3 GLU A 15 32.648 20.214 18.414 1.00 0.00 H new ATOM 216 N LEU A 16 30.497 16.979 22.219 1.00 0.00 N ATOM 217 CA LEU A 16 29.863 15.710 22.651 1.00 0.00 C ATOM 218 C LEU A 16 28.708 16.069 23.612 1.00 0.00 C ATOM 219 O LEU A 16 27.639 15.483 23.496 1.00 0.00 O ATOM 220 CB LEU A 16 30.877 14.776 23.297 1.00 0.00 C ATOM 221 CG LEU A 16 31.811 14.066 22.302 1.00 0.00 C ATOM 222 CD1 LEU A 16 33.006 13.449 23.037 1.00 0.00 C ATOM 223 CD2 LEU A 16 31.099 12.939 21.550 1.00 0.00 C ATOM 0 H LEU A 16 31.455 17.085 22.553 1.00 0.00 H new ATOM 0 HA LEU A 16 29.469 15.169 21.791 1.00 0.00 H new ATOM 0 HB2 LEU A 16 31.482 15.347 24.001 1.00 0.00 H new ATOM 0 HB3 LEU A 16 30.342 14.023 23.875 1.00 0.00 H new ATOM 0 HG LEU A 16 32.139 14.824 21.591 1.00 0.00 H new ATOM 0 HD11 LEU A 16 33.657 12.951 22.319 1.00 0.00 H new ATOM 0 HD12 LEU A 16 33.563 14.234 23.548 1.00 0.00 H new ATOM 0 HD13 LEU A 16 32.649 12.723 23.767 1.00 0.00 H new ATOM 0 HD21 LEU A 16 31.796 12.466 20.859 1.00 0.00 H new ATOM 0 HD22 LEU A 16 30.736 12.199 22.263 1.00 0.00 H new ATOM 0 HD23 LEU A 16 30.257 13.349 20.992 1.00 0.00 H new ATOM 235 N HIS A 17 28.884 17.059 24.491 1.00 0.00 N ATOM 236 CA HIS A 17 27.825 17.503 25.419 1.00 0.00 C ATOM 237 C HIS A 17 26.687 18.108 24.561 1.00 0.00 C ATOM 238 O HIS A 17 25.516 17.856 24.845 1.00 0.00 O ATOM 239 CB HIS A 17 28.397 18.504 26.430 1.00 0.00 C ATOM 240 CG HIS A 17 27.393 18.969 27.459 1.00 0.00 C ATOM 241 ND1 HIS A 17 26.334 19.826 27.237 1.00 0.00 N ATOM 242 CD2 HIS A 17 27.389 18.653 28.793 1.00 0.00 C ATOM 243 CE1 HIS A 17 25.708 20.025 28.411 1.00 0.00 C ATOM 244 NE2 HIS A 17 26.335 19.359 29.392 1.00 0.00 N ATOM 0 H HIS A 17 29.758 17.577 24.584 1.00 0.00 H new ATOM 0 HA HIS A 17 27.428 16.673 26.004 1.00 0.00 H new ATOM 0 HB2 HIS A 17 29.243 18.046 26.942 1.00 0.00 H new ATOM 0 HB3 HIS A 17 28.781 19.371 25.892 1.00 0.00 H new ATOM 0 HD2 HIS A 17 28.073 17.982 29.292 1.00 0.00 H new ATOM 0 HE1 HIS A 17 24.826 20.634 28.545 1.00 0.00 H new ATOM 0 HE2 HIS A 17 26.092 19.365 30.383 1.00 0.00 H new ATOM 252 N LYS A 18 27.002 18.881 23.499 1.00 0.00 N ATOM 253 CA LYS A 18 25.967 19.439 22.609 1.00 0.00 C ATOM 254 C LYS A 18 25.177 18.275 21.996 1.00 0.00 C ATOM 255 O LYS A 18 23.954 18.345 21.958 1.00 0.00 O ATOM 256 CB LYS A 18 26.530 20.336 21.508 1.00 0.00 C ATOM 257 CG LYS A 18 27.150 21.653 22.004 1.00 0.00 C ATOM 258 CD LYS A 18 27.727 22.431 20.812 1.00 0.00 C ATOM 259 CE LYS A 18 28.729 23.490 21.269 1.00 0.00 C ATOM 260 NZ LYS A 18 29.468 24.026 20.111 1.00 0.00 N ATOM 0 H LYS A 18 27.957 19.130 23.241 1.00 0.00 H new ATOM 0 HA LYS A 18 25.321 20.079 23.210 1.00 0.00 H new ATOM 0 HB2 LYS A 18 27.288 19.779 20.957 1.00 0.00 H new ATOM 0 HB3 LYS A 18 25.731 20.569 20.804 1.00 0.00 H new ATOM 0 HG2 LYS A 18 26.395 22.253 22.512 1.00 0.00 H new ATOM 0 HG3 LYS A 18 27.935 21.446 22.731 1.00 0.00 H new ATOM 0 HD2 LYS A 18 28.215 21.739 20.126 1.00 0.00 H new ATOM 0 HD3 LYS A 18 26.917 22.908 20.261 1.00 0.00 H new ATOM 0 HE2 LYS A 18 28.207 24.298 21.782 1.00 0.00 H new ATOM 0 HE3 LYS A 18 29.426 23.056 21.985 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 30.407 24.349 20.418 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 29.576 23.281 19.393 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 28.943 24.826 19.704 1.00 0.00 H new ATOM 274 N LEU A 19 25.853 17.184 21.598 1.00 0.00 N ATOM 275 CA LEU A 19 25.235 15.961 21.043 1.00 0.00 C ATOM 276 C LEU A 19 24.298 15.280 22.054 1.00 0.00 C ATOM 277 O LEU A 19 23.358 14.622 21.616 1.00 0.00 O ATOM 278 CB LEU A 19 26.305 15.038 20.449 1.00 0.00 C ATOM 279 CG LEU A 19 26.855 15.557 19.110 1.00 0.00 C ATOM 280 CD1 LEU A 19 28.200 14.898 18.783 1.00 0.00 C ATOM 281 CD2 LEU A 19 25.903 15.257 17.946 1.00 0.00 C ATOM 0 H LEU A 19 26.870 17.124 21.653 1.00 0.00 H new ATOM 0 HA LEU A 19 24.585 16.241 20.214 1.00 0.00 H new ATOM 0 HB2 LEU A 19 27.125 14.934 21.159 1.00 0.00 H new ATOM 0 HB3 LEU A 19 25.882 14.044 20.303 1.00 0.00 H new ATOM 0 HG LEU A 19 26.968 16.635 19.224 1.00 0.00 H new ATOM 0 HD11 LEU A 19 28.571 15.280 17.832 1.00 0.00 H new ATOM 0 HD12 LEU A 19 28.918 15.127 19.570 1.00 0.00 H new ATOM 0 HD13 LEU A 19 28.069 13.818 18.714 1.00 0.00 H new ATOM 0 HD21 LEU A 19 26.330 15.640 17.019 1.00 0.00 H new ATOM 0 HD22 LEU A 19 25.760 14.180 17.861 1.00 0.00 H new ATOM 0 HD23 LEU A 19 24.942 15.737 18.129 1.00 0.00 H new ATOM 293 N GLN A 20 24.454 15.498 23.373 1.00 0.00 N ATOM 294 CA GLN A 20 23.559 14.927 24.387 1.00 0.00 C ATOM 295 C GLN A 20 22.261 15.770 24.451 1.00 0.00 C ATOM 296 O GLN A 20 21.171 15.227 24.684 1.00 0.00 O ATOM 297 CB GLN A 20 24.195 14.920 25.785 1.00 0.00 C ATOM 298 CG GLN A 20 25.376 13.955 25.916 1.00 0.00 C ATOM 299 CD GLN A 20 26.030 14.053 27.302 1.00 0.00 C ATOM 300 OE1 GLN A 20 26.957 14.816 27.519 1.00 0.00 O ATOM 301 NE2 GLN A 20 25.607 13.299 28.297 1.00 0.00 N ATOM 0 H GLN A 20 25.202 16.073 23.761 1.00 0.00 H new ATOM 0 HA GLN A 20 23.353 13.897 24.098 1.00 0.00 H new ATOM 0 HB2 GLN A 20 24.532 15.928 26.027 1.00 0.00 H new ATOM 0 HB3 GLN A 20 23.435 14.653 26.519 1.00 0.00 H new ATOM 0 HG2 GLN A 20 25.034 12.934 25.745 1.00 0.00 H new ATOM 0 HG3 GLN A 20 26.116 14.177 25.147 1.00 0.00 H new ATOM 0 HE21 GLN A 20 24.834 12.650 28.152 1.00 0.00 H new ATOM 0 HE22 GLN A 20 26.053 13.365 29.212 1.00 0.00 H new ATOM 310 N THR A 21 22.347 17.091 24.185 1.00 0.00 N ATOM 311 CA THR A 21 21.229 18.058 24.123 1.00 0.00 C ATOM 312 C THR A 21 20.544 18.187 22.761 1.00 0.00 C ATOM 313 O THR A 21 19.327 18.415 22.700 1.00 0.00 O ATOM 314 CB THR A 21 21.666 19.469 24.560 1.00 0.00 C ATOM 315 OG1 THR A 21 22.845 19.919 23.929 1.00 0.00 O ATOM 316 CG2 THR A 21 21.936 19.540 26.058 1.00 0.00 C ATOM 0 H THR A 21 23.246 17.536 23.998 1.00 0.00 H new ATOM 0 HA THR A 21 20.503 17.633 24.816 1.00 0.00 H new ATOM 0 HB THR A 21 20.827 20.102 24.270 1.00 0.00 H new ATOM 0 HG1 THR A 21 23.082 19.306 23.202 1.00 0.00 H new ATOM 0 HG21 THR A 21 22.242 20.552 26.325 1.00 0.00 H new ATOM 0 HG22 THR A 21 21.029 19.279 26.604 1.00 0.00 H new ATOM 0 HG23 THR A 21 22.730 18.840 26.318 1.00 0.00 H new ATOM 324 N TYR A 22 21.251 17.945 21.640 1.00 0.00 N ATOM 325 CA TYR A 22 20.734 18.005 20.262 1.00 0.00 C ATOM 326 C TYR A 22 19.394 17.254 20.056 1.00 0.00 C ATOM 327 O TYR A 22 18.494 17.849 19.454 1.00 0.00 O ATOM 328 CB TYR A 22 21.806 17.620 19.239 1.00 0.00 C ATOM 329 CG TYR A 22 22.602 18.788 18.671 1.00 0.00 C ATOM 330 CD1 TYR A 22 21.910 19.848 18.058 1.00 0.00 C ATOM 331 CD2 TYR A 22 24.012 18.843 18.728 1.00 0.00 C ATOM 332 CE1 TYR A 22 22.592 20.982 17.570 1.00 0.00 C ATOM 333 CE2 TYR A 22 24.711 19.965 18.230 1.00 0.00 C ATOM 334 CZ TYR A 22 23.999 21.045 17.666 1.00 0.00 C ATOM 335 OH TYR A 22 24.670 22.139 17.214 1.00 0.00 O ATOM 0 H TYR A 22 22.239 17.692 21.673 1.00 0.00 H new ATOM 0 HA TYR A 22 20.483 19.050 20.081 1.00 0.00 H new ATOM 0 HB2 TYR A 22 22.499 16.921 19.707 1.00 0.00 H new ATOM 0 HB3 TYR A 22 21.327 17.091 18.415 1.00 0.00 H new ATOM 0 HD1 TYR A 22 20.836 19.793 17.959 1.00 0.00 H new ATOM 0 HD2 TYR A 22 24.562 18.018 19.157 1.00 0.00 H new ATOM 0 HE1 TYR A 22 22.041 21.798 17.125 1.00 0.00 H new ATOM 0 HE2 TYR A 22 25.789 19.996 18.281 1.00 0.00 H new ATOM 0 HH TYR A 22 25.631 22.016 17.359 1.00 0.00 H new ATOM 345 N PRO A 23 19.177 16.027 20.598 1.00 0.00 N ATOM 346 CA PRO A 23 17.922 15.271 20.489 1.00 0.00 C ATOM 347 C PRO A 23 16.678 15.996 21.092 1.00 0.00 C ATOM 348 O PRO A 23 15.558 15.528 20.890 1.00 0.00 O ATOM 349 CB PRO A 23 18.160 13.961 21.234 1.00 0.00 C ATOM 350 CG PRO A 23 19.664 13.758 21.152 1.00 0.00 C ATOM 351 CD PRO A 23 20.173 15.193 21.257 1.00 0.00 C ATOM 0 HA PRO A 23 17.685 15.137 19.434 1.00 0.00 H new ATOM 0 HB2 PRO A 23 17.822 14.023 22.268 1.00 0.00 H new ATOM 0 HB3 PRO A 23 17.620 13.135 20.771 1.00 0.00 H new ATOM 0 HG2 PRO A 23 20.038 13.130 21.961 1.00 0.00 H new ATOM 0 HG3 PRO A 23 19.963 13.284 20.217 1.00 0.00 H new ATOM 0 HD2 PRO A 23 20.298 15.486 22.299 1.00 0.00 H new ATOM 0 HD3 PRO A 23 21.146 15.297 20.778 1.00 0.00 H new ATOM 359 N ARG A 24 16.852 17.139 21.774 1.00 0.00 N ATOM 360 CA ARG A 24 15.795 17.990 22.365 1.00 0.00 C ATOM 361 C ARG A 24 15.876 19.459 21.864 1.00 0.00 C ATOM 362 O ARG A 24 14.844 20.113 21.778 1.00 0.00 O ATOM 363 CB ARG A 24 15.823 17.937 23.898 1.00 0.00 C ATOM 364 CG ARG A 24 14.820 16.914 24.465 1.00 0.00 C ATOM 365 CD ARG A 24 14.708 17.033 25.993 1.00 0.00 C ATOM 366 NE ARG A 24 13.570 16.257 26.518 1.00 0.00 N ATOM 367 CZ ARG A 24 13.559 15.081 27.120 1.00 0.00 C ATOM 368 NH1 ARG A 24 14.643 14.393 27.359 1.00 0.00 N ATOM 369 NH2 ARG A 24 12.421 14.578 27.491 1.00 0.00 N ATOM 0 H ARG A 24 17.784 17.519 21.940 1.00 0.00 H new ATOM 0 HA ARG A 24 14.842 17.582 22.028 1.00 0.00 H new ATOM 0 HB2 ARG A 24 16.828 17.681 24.232 1.00 0.00 H new ATOM 0 HB3 ARG A 24 15.596 18.925 24.298 1.00 0.00 H new ATOM 0 HG2 ARG A 24 13.841 17.072 24.013 1.00 0.00 H new ATOM 0 HG3 ARG A 24 15.136 15.905 24.198 1.00 0.00 H new ATOM 0 HD2 ARG A 24 15.631 16.682 26.454 1.00 0.00 H new ATOM 0 HD3 ARG A 24 14.592 18.081 26.269 1.00 0.00 H new ATOM 0 HE ARG A 24 12.655 16.693 26.399 1.00 0.00 H new ATOM 0 HH11 ARG A 24 15.552 14.760 27.077 1.00 0.00 H new ATOM 0 HH12 ARG A 24 14.580 13.489 27.827 1.00 0.00 H new ATOM 0 HH21 ARG A 24 11.556 15.090 27.316 1.00 0.00 H new ATOM 0 HH22 ARG A 24 12.392 13.671 27.957 1.00 0.00 H new ATOM 383 N THR A 25 17.055 19.966 21.526 1.00 0.00 N ATOM 384 CA THR A 25 17.243 21.352 21.027 1.00 0.00 C ATOM 385 C THR A 25 18.259 21.412 19.884 1.00 0.00 C ATOM 386 O THR A 25 19.461 21.280 20.080 1.00 0.00 O ATOM 387 CB THR A 25 17.549 22.352 22.156 1.00 0.00 C ATOM 388 OG1 THR A 25 17.732 23.657 21.645 1.00 0.00 O ATOM 389 CG2 THR A 25 18.781 22.042 23.015 1.00 0.00 C ATOM 0 H THR A 25 17.924 19.435 21.585 1.00 0.00 H new ATOM 0 HA THR A 25 16.288 21.669 20.608 1.00 0.00 H new ATOM 0 HB THR A 25 16.671 22.267 22.796 1.00 0.00 H new ATOM 0 HG1 THR A 25 17.137 23.795 20.878 1.00 0.00 H new ATOM 0 HG21 THR A 25 18.897 22.813 23.776 1.00 0.00 H new ATOM 0 HG22 THR A 25 18.654 21.073 23.497 1.00 0.00 H new ATOM 0 HG23 THR A 25 19.669 22.020 22.383 1.00 0.00 H new ATOM 397 N ASN A 26 17.758 21.580 18.658 1.00 0.00 N ATOM 398 CA ASN A 26 18.587 21.733 17.447 1.00 0.00 C ATOM 399 C ASN A 26 18.816 23.207 17.097 1.00 0.00 C ATOM 400 O ASN A 26 19.785 23.568 16.431 1.00 0.00 O ATOM 401 CB ASN A 26 17.968 20.939 16.274 1.00 0.00 C ATOM 402 CG ASN A 26 16.584 21.427 15.876 1.00 0.00 C ATOM 403 OD1 ASN A 26 16.371 22.569 15.509 1.00 0.00 O ATOM 404 ND2 ASN A 26 15.584 20.583 15.982 1.00 0.00 N ATOM 0 H ASN A 26 16.756 21.615 18.470 1.00 0.00 H new ATOM 0 HA ASN A 26 19.573 21.315 17.649 1.00 0.00 H new ATOM 0 HB2 ASN A 26 18.630 21.005 15.411 1.00 0.00 H new ATOM 0 HB3 ASN A 26 17.908 19.886 16.550 1.00 0.00 H new ATOM 0 HD21 ASN A 26 14.636 20.885 15.758 1.00 0.00 H new ATOM 0 HD22 ASN A 26 15.755 19.625 16.289 1.00 0.00 H new ATOM 411 N THR A 27 17.938 24.071 17.613 1.00 0.00 N ATOM 412 CA THR A 27 17.889 25.521 17.523 1.00 0.00 C ATOM 413 C THR A 27 17.440 26.042 18.893 1.00 0.00 C ATOM 414 O THR A 27 16.625 25.399 19.563 1.00 0.00 O ATOM 415 CB THR A 27 16.896 25.969 16.430 1.00 0.00 C ATOM 416 OG1 THR A 27 15.757 25.139 16.383 1.00 0.00 O ATOM 417 CG2 THR A 27 17.513 25.944 15.034 1.00 0.00 C ATOM 0 H THR A 27 17.156 23.723 18.167 1.00 0.00 H new ATOM 0 HA THR A 27 18.868 25.919 17.255 1.00 0.00 H new ATOM 0 HB THR A 27 16.623 26.988 16.703 1.00 0.00 H new ATOM 0 HG1 THR A 27 16.006 24.261 16.025 1.00 0.00 H new ATOM 0 HG21 THR A 27 16.772 26.268 14.303 1.00 0.00 H new ATOM 0 HG22 THR A 27 18.371 26.616 15.003 1.00 0.00 H new ATOM 0 HG23 THR A 27 17.837 24.931 14.798 1.00 0.00 H new ATOM 425 N GLY A 28 18.003 27.174 19.349 1.00 0.00 N ATOM 426 CA GLY A 28 17.641 27.817 20.622 1.00 0.00 C ATOM 427 C GLY A 28 18.791 28.367 21.484 1.00 0.00 C ATOM 428 O GLY A 28 18.547 29.299 22.253 1.00 0.00 O ATOM 0 H GLY A 28 18.731 27.673 18.837 1.00 0.00 H new ATOM 0 HA2 GLY A 28 16.960 28.639 20.403 1.00 0.00 H new ATOM 0 HA3 GLY A 28 17.086 27.094 21.220 1.00 0.00 H new ATOM 432 N SER A 29 20.016 27.839 21.360 1.00 0.00 N ATOM 433 CA SER A 29 21.208 28.289 22.119 1.00 0.00 C ATOM 434 C SER A 29 22.395 28.514 21.177 1.00 0.00 C ATOM 435 O SER A 29 22.860 27.580 20.527 1.00 0.00 O ATOM 436 CB SER A 29 21.577 27.295 23.220 1.00 0.00 C ATOM 437 OG SER A 29 20.590 27.296 24.229 1.00 0.00 O ATOM 0 H SER A 29 20.218 27.072 20.719 1.00 0.00 H new ATOM 0 HA SER A 29 20.958 29.237 22.596 1.00 0.00 H new ATOM 0 HB2 SER A 29 21.676 26.295 22.799 1.00 0.00 H new ATOM 0 HB3 SER A 29 22.545 27.558 23.648 1.00 0.00 H new ATOM 0 HG SER A 29 20.836 26.655 24.928 1.00 0.00 H new ATOM 443 N GLY A 30 22.863 29.760 21.086 1.00 0.00 N ATOM 444 CA GLY A 30 23.955 30.201 20.216 1.00 0.00 C ATOM 445 C GLY A 30 24.314 31.662 20.484 1.00 0.00 C ATOM 446 O GLY A 30 24.197 32.121 21.617 1.00 0.00 O ATOM 0 H GLY A 30 22.474 30.523 21.641 1.00 0.00 H new ATOM 0 HA2 GLY A 30 24.830 29.572 20.378 1.00 0.00 H new ATOM 0 HA3 GLY A 30 23.665 30.080 19.172 1.00 0.00 H new ATOM 450 N THR A 31 24.822 32.372 19.474 1.00 0.00 N ATOM 451 CA THR A 31 25.170 33.798 19.557 1.00 0.00 C ATOM 452 C THR A 31 24.044 34.666 18.959 1.00 0.00 C ATOM 453 O THR A 31 23.687 34.464 17.797 1.00 0.00 O ATOM 454 CB THR A 31 26.561 34.074 18.948 1.00 0.00 C ATOM 455 OG1 THR A 31 26.885 35.428 19.140 1.00 0.00 O ATOM 456 CG2 THR A 31 26.723 33.752 17.464 1.00 0.00 C ATOM 0 H THR A 31 25.008 31.967 18.557 1.00 0.00 H new ATOM 0 HA THR A 31 25.252 34.084 20.606 1.00 0.00 H new ATOM 0 HB THR A 31 27.232 33.393 19.471 1.00 0.00 H new ATOM 0 HG1 THR A 31 27.768 35.610 18.757 1.00 0.00 H new ATOM 0 HG21 THR A 31 27.740 33.987 17.150 1.00 0.00 H new ATOM 0 HG22 THR A 31 26.527 32.693 17.298 1.00 0.00 H new ATOM 0 HG23 THR A 31 26.018 34.347 16.884 1.00 0.00 H new ATOM 464 N PRO A 32 23.440 35.620 19.713 1.00 0.00 N ATOM 465 CA PRO A 32 22.313 36.456 19.263 1.00 0.00 C ATOM 466 C PRO A 32 22.452 37.118 17.874 1.00 0.00 C ATOM 467 O PRO A 32 21.531 37.062 17.064 1.00 0.00 O ATOM 468 CB PRO A 32 22.121 37.519 20.349 1.00 0.00 C ATOM 469 CG PRO A 32 22.595 36.797 21.608 1.00 0.00 C ATOM 470 CD PRO A 32 23.736 35.914 21.110 1.00 0.00 C ATOM 0 HA PRO A 32 21.452 35.801 19.127 1.00 0.00 H new ATOM 0 HB2 PRO A 32 22.710 38.414 20.149 1.00 0.00 H new ATOM 0 HB3 PRO A 32 21.080 37.833 20.429 1.00 0.00 H new ATOM 0 HG2 PRO A 32 22.935 37.500 22.369 1.00 0.00 H new ATOM 0 HG3 PRO A 32 21.796 36.205 22.055 1.00 0.00 H new ATOM 0 HD2 PRO A 32 24.694 36.424 21.206 1.00 0.00 H new ATOM 0 HD3 PRO A 32 23.803 34.997 21.695 1.00 0.00 H new HETATM 478 N NH2 A 33 23.588 37.752 17.577 1.00 0.00 N TER 481 NH2 A 33