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= 0.608 K(o=1.3,f=-1.3) USER MOD Set 1.2: A 27 THR OG1 : rot -68:sc= 0.673 USER MOD Set 2.1: A 13 SER OG : rot -74:sc= 0.0186 USER MOD Set 2.2: A 17 HIS : no HE2:sc= 0.922 K(o=1.7,f=-5.2!) USER MOD Set 2.3: A 20 GLN : amide:sc= 0.774 K(o=1.7,f=-3.9!) USER MOD Set 3.1: A 11 LYS NZ :NH3+ -158:sc= 1.22 (180deg=-0.293) USER MOD Set 3.2: A 14 GLN : amide:sc= 1.06 K(o=2.3,f=-5.3) USER MOD Single : A 1 CYS N :NH3+ 131:sc= 0.0685 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0.0379 USER MOD Single : A 3 ASN : amide:sc= -0.107 K(o=-0.11,f=-1.3) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.0727 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= -0.244 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 180:sc= -0.0123 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 43.534 30.494 22.644 1.00 0.00 N ATOM 2 CA CYS A 1 43.596 29.150 23.250 1.00 0.00 C ATOM 3 C CYS A 1 44.507 29.212 24.475 1.00 0.00 C ATOM 4 O CYS A 1 45.511 29.912 24.419 1.00 0.00 O ATOM 5 CB CYS A 1 44.079 28.090 22.237 1.00 0.00 C ATOM 6 SG CYS A 1 44.613 26.500 22.943 1.00 0.00 S ATOM 0 H1 CYS A 1 43.707 30.422 21.621 1.00 0.00 H new ATOM 0 H2 CYS A 1 42.593 30.906 22.808 1.00 0.00 H new ATOM 0 H3 CYS A 1 44.258 31.103 23.075 1.00 0.00 H new ATOM 0 HA CYS A 1 42.595 28.845 23.556 1.00 0.00 H new ATOM 0 HB2 CYS A 1 43.273 27.898 21.529 1.00 0.00 H new ATOM 0 HB3 CYS A 1 44.909 28.510 21.669 1.00 0.00 H new ATOM 11 N SER A 2 44.158 28.526 25.572 1.00 0.00 N ATOM 12 CA SER A 2 44.955 28.451 26.806 1.00 0.00 C ATOM 13 C SER A 2 46.075 27.409 26.692 1.00 0.00 C ATOM 14 O SER A 2 47.247 27.780 26.646 1.00 0.00 O ATOM 15 CB SER A 2 44.030 28.176 28.003 1.00 0.00 C ATOM 16 OG SER A 2 43.127 27.107 27.733 1.00 0.00 O ATOM 0 H SER A 2 43.290 27.993 25.628 1.00 0.00 H new ATOM 0 HA SER A 2 45.446 29.411 26.966 1.00 0.00 H new ATOM 0 HB2 SER A 2 44.631 27.933 28.880 1.00 0.00 H new ATOM 0 HB3 SER A 2 43.466 29.078 28.243 1.00 0.00 H new ATOM 0 HG SER A 2 42.555 26.957 28.514 1.00 0.00 H new ATOM 22 N ASN A 3 45.727 26.115 26.617 1.00 0.00 N ATOM 23 CA ASN A 3 46.637 24.965 26.448 1.00 0.00 C ATOM 24 C ASN A 3 46.112 24.012 25.354 1.00 0.00 C ATOM 25 O ASN A 3 44.929 23.685 25.345 1.00 0.00 O ATOM 26 CB ASN A 3 46.814 24.269 27.792 1.00 0.00 C ATOM 27 CG ASN A 3 47.910 23.211 27.733 1.00 0.00 C ATOM 28 OD1 ASN A 3 47.813 22.227 27.018 1.00 0.00 O ATOM 29 ND2 ASN A 3 48.993 23.385 28.462 1.00 0.00 N ATOM 0 H ASN A 3 44.751 25.824 26.676 1.00 0.00 H new ATOM 0 HA ASN A 3 47.616 25.309 26.113 1.00 0.00 H new ATOM 0 HB2 ASN A 3 47.060 25.007 28.556 1.00 0.00 H new ATOM 0 HB3 ASN A 3 45.874 23.804 28.089 1.00 0.00 H new ATOM 0 HD21 ASN A 3 49.747 22.699 28.428 1.00 0.00 H new ATOM 0 HD22 ASN A 3 49.078 24.206 29.061 1.00 0.00 H new ATOM 36 N LEU A 4 46.971 23.635 24.408 1.00 0.00 N ATOM 37 CA LEU A 4 46.661 22.790 23.259 1.00 0.00 C ATOM 38 C LEU A 4 45.734 21.583 23.504 1.00 0.00 C ATOM 39 O LEU A 4 44.668 21.502 22.888 1.00 0.00 O ATOM 40 CB LEU A 4 47.971 22.394 22.523 1.00 0.00 C ATOM 41 CG LEU A 4 47.866 22.557 20.995 1.00 0.00 C ATOM 42 CD1 LEU A 4 47.997 24.027 20.591 1.00 0.00 C ATOM 43 CD2 LEU A 4 48.977 21.771 20.298 1.00 0.00 C ATOM 0 H LEU A 4 47.949 23.925 24.424 1.00 0.00 H new ATOM 0 HA LEU A 4 46.042 23.415 22.615 1.00 0.00 H new ATOM 0 HB2 LEU A 4 48.792 23.008 22.894 1.00 0.00 H new ATOM 0 HB3 LEU A 4 48.216 21.358 22.758 1.00 0.00 H new ATOM 0 HG LEU A 4 46.889 22.179 20.693 1.00 0.00 H new ATOM 0 HD11 LEU A 4 47.919 24.115 19.507 1.00 0.00 H new ATOM 0 HD12 LEU A 4 47.201 24.606 21.060 1.00 0.00 H new ATOM 0 HD13 LEU A 4 48.964 24.409 20.918 1.00 0.00 H new ATOM 0 HD21 LEU A 4 48.889 21.896 19.219 1.00 0.00 H new ATOM 0 HD22 LEU A 4 49.947 22.142 20.629 1.00 0.00 H new ATOM 0 HD23 LEU A 4 48.888 20.714 20.549 1.00 0.00 H new ATOM 55 N SER A 5 46.130 20.644 24.380 1.00 0.00 N ATOM 56 CA SER A 5 45.331 19.434 24.653 1.00 0.00 C ATOM 57 C SER A 5 43.955 19.777 25.218 1.00 0.00 C ATOM 58 O SER A 5 42.957 19.279 24.702 1.00 0.00 O ATOM 59 CB SER A 5 46.086 18.413 25.512 1.00 0.00 C ATOM 60 OG SER A 5 46.451 18.950 26.761 1.00 0.00 O ATOM 0 H SER A 5 46.999 20.698 24.912 1.00 0.00 H new ATOM 0 HA SER A 5 45.160 18.946 23.693 1.00 0.00 H new ATOM 0 HB2 SER A 5 45.462 17.532 25.663 1.00 0.00 H new ATOM 0 HB3 SER A 5 46.980 18.083 24.983 1.00 0.00 H new ATOM 0 HG SER A 5 46.929 18.271 27.282 1.00 0.00 H new ATOM 66 N THR A 6 43.883 20.660 26.223 1.00 0.00 N ATOM 67 CA THR A 6 42.610 21.109 26.806 1.00 0.00 C ATOM 68 C THR A 6 41.749 21.896 25.808 1.00 0.00 C ATOM 69 O THR A 6 40.520 21.799 25.866 1.00 0.00 O ATOM 70 CB THR A 6 42.778 21.889 28.127 1.00 0.00 C ATOM 71 OG1 THR A 6 44.128 21.953 28.524 1.00 0.00 O ATOM 72 CG2 THR A 6 42.025 21.181 29.253 1.00 0.00 C ATOM 0 H THR A 6 44.704 21.083 26.655 1.00 0.00 H new ATOM 0 HA THR A 6 42.077 20.191 27.052 1.00 0.00 H new ATOM 0 HB THR A 6 42.390 22.892 27.950 1.00 0.00 H new ATOM 0 HG1 THR A 6 44.199 22.455 29.363 1.00 0.00 H new ATOM 0 HG21 THR A 6 42.150 21.739 30.181 1.00 0.00 H new ATOM 0 HG22 THR A 6 40.966 21.125 29.003 1.00 0.00 H new ATOM 0 HG23 THR A 6 42.422 20.174 29.379 1.00 0.00 H new ATOM 80 N CYS A 7 42.357 22.577 24.817 1.00 0.00 N ATOM 81 CA CYS A 7 41.601 23.316 23.784 1.00 0.00 C ATOM 82 C CYS A 7 40.890 22.313 22.859 1.00 0.00 C ATOM 83 O CYS A 7 39.694 22.490 22.594 1.00 0.00 O ATOM 84 CB CYS A 7 42.539 24.257 23.000 1.00 0.00 C ATOM 85 SG CYS A 7 42.999 25.755 23.940 1.00 0.00 S ATOM 0 H CYS A 7 43.370 22.631 24.709 1.00 0.00 H new ATOM 0 HA CYS A 7 40.843 23.941 24.257 1.00 0.00 H new ATOM 0 HB2 CYS A 7 43.444 23.714 22.727 1.00 0.00 H new ATOM 0 HB3 CYS A 7 42.053 24.553 22.070 1.00 0.00 H new ATOM 90 N VAL A 8 41.573 21.221 22.438 1.00 0.00 N ATOM 91 CA VAL A 8 40.957 20.168 21.592 1.00 0.00 C ATOM 92 C VAL A 8 39.904 19.433 22.424 1.00 0.00 C ATOM 93 O VAL A 8 38.806 19.252 21.910 1.00 0.00 O ATOM 94 CB VAL A 8 42.019 19.180 21.061 1.00 0.00 C ATOM 95 CG1 VAL A 8 41.381 18.054 20.234 1.00 0.00 C ATOM 96 CG2 VAL A 8 43.032 19.884 20.147 1.00 0.00 C ATOM 0 H VAL A 8 42.551 21.046 22.670 1.00 0.00 H new ATOM 0 HA VAL A 8 40.489 20.631 20.723 1.00 0.00 H new ATOM 0 HB VAL A 8 42.514 18.773 21.943 1.00 0.00 H new ATOM 0 HG11 VAL A 8 42.159 17.379 19.877 1.00 0.00 H new ATOM 0 HG12 VAL A 8 40.677 17.500 20.855 1.00 0.00 H new ATOM 0 HG13 VAL A 8 40.854 18.482 19.382 1.00 0.00 H new ATOM 0 HG21 VAL A 8 43.765 19.160 19.791 1.00 0.00 H new ATOM 0 HG22 VAL A 8 42.511 20.322 19.296 1.00 0.00 H new ATOM 0 HG23 VAL A 8 43.540 20.671 20.705 1.00 0.00 H new ATOM 106 N LEU A 9 40.188 19.109 23.707 1.00 0.00 N ATOM 107 CA LEU A 9 39.240 18.449 24.629 1.00 0.00 C ATOM 108 C LEU A 9 37.988 19.333 24.764 1.00 0.00 C ATOM 109 O LEU A 9 36.874 18.821 24.715 1.00 0.00 O ATOM 110 CB LEU A 9 39.981 18.203 25.944 1.00 0.00 C ATOM 111 CG LEU A 9 39.213 17.352 26.969 1.00 0.00 C ATOM 112 CD1 LEU A 9 39.052 15.899 26.516 1.00 0.00 C ATOM 113 CD2 LEU A 9 39.993 17.359 28.280 1.00 0.00 C ATOM 0 H LEU A 9 41.094 19.302 24.134 1.00 0.00 H new ATOM 0 HA LEU A 9 38.889 17.483 24.265 1.00 0.00 H new ATOM 0 HB2 LEU A 9 40.929 17.713 25.724 1.00 0.00 H new ATOM 0 HB3 LEU A 9 40.217 19.166 26.397 1.00 0.00 H new ATOM 0 HG LEU A 9 38.218 17.782 27.082 1.00 0.00 H new ATOM 0 HD11 LEU A 9 38.503 15.340 27.274 1.00 0.00 H new ATOM 0 HD12 LEU A 9 38.502 15.870 25.575 1.00 0.00 H new ATOM 0 HD13 LEU A 9 40.036 15.451 26.376 1.00 0.00 H new ATOM 0 HD21 LEU A 9 39.464 16.760 29.021 1.00 0.00 H new ATOM 0 HD22 LEU A 9 40.985 16.939 28.115 1.00 0.00 H new ATOM 0 HD23 LEU A 9 40.088 18.383 28.642 1.00 0.00 H new ATOM 125 N GLY A 10 38.164 20.659 24.851 1.00 0.00 N ATOM 126 CA GLY A 10 37.078 21.632 24.987 1.00 0.00 C ATOM 127 C GLY A 10 36.234 21.623 23.693 1.00 0.00 C ATOM 128 O GLY A 10 35.010 21.676 23.795 1.00 0.00 O ATOM 0 H GLY A 10 39.087 21.092 24.828 1.00 0.00 H new ATOM 0 HA2 GLY A 10 36.454 21.383 25.846 1.00 0.00 H new ATOM 0 HA3 GLY A 10 37.484 22.628 25.165 1.00 0.00 H new ATOM 132 N LYS A 11 36.855 21.559 22.499 1.00 0.00 N ATOM 133 CA LYS A 11 36.134 21.483 21.228 1.00 0.00 C ATOM 134 C LYS A 11 35.327 20.178 21.190 1.00 0.00 C ATOM 135 O LYS A 11 34.175 20.223 20.759 1.00 0.00 O ATOM 136 CB LYS A 11 37.089 21.622 20.032 1.00 0.00 C ATOM 137 CG LYS A 11 37.671 23.050 19.890 1.00 0.00 C ATOM 138 CD LYS A 11 36.651 24.048 19.316 1.00 0.00 C ATOM 139 CE LYS A 11 37.072 25.501 19.583 1.00 0.00 C ATOM 140 NZ LYS A 11 36.975 25.828 21.028 1.00 0.00 N ATOM 0 H LYS A 11 37.870 21.559 22.396 1.00 0.00 H new ATOM 0 HA LYS A 11 35.439 22.319 21.150 1.00 0.00 H new ATOM 0 HB2 LYS A 11 37.907 20.911 20.142 1.00 0.00 H new ATOM 0 HB3 LYS A 11 36.558 21.358 19.117 1.00 0.00 H new ATOM 0 HG2 LYS A 11 38.007 23.400 20.866 1.00 0.00 H new ATOM 0 HG3 LYS A 11 38.548 23.019 19.243 1.00 0.00 H new ATOM 0 HD2 LYS A 11 36.550 23.889 18.242 1.00 0.00 H new ATOM 0 HD3 LYS A 11 35.672 23.865 19.759 1.00 0.00 H new ATOM 0 HE2 LYS A 11 38.095 25.656 19.240 1.00 0.00 H new ATOM 0 HE3 LYS A 11 36.438 26.178 19.010 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 36.895 26.858 21.146 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 36.135 25.367 21.433 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 37.827 25.489 21.519 1.00 0.00 H new ATOM 154 N LEU A 12 35.889 19.063 21.683 1.00 0.00 N ATOM 155 CA LEU A 12 35.170 17.779 21.726 1.00 0.00 C ATOM 156 C LEU A 12 33.956 17.941 22.653 1.00 0.00 C ATOM 157 O LEU A 12 32.879 17.500 22.291 1.00 0.00 O ATOM 158 CB LEU A 12 36.133 16.661 22.190 1.00 0.00 C ATOM 159 CG LEU A 12 35.557 15.247 21.979 1.00 0.00 C ATOM 160 CD1 LEU A 12 35.539 14.845 20.501 1.00 0.00 C ATOM 161 CD2 LEU A 12 36.410 14.227 22.736 1.00 0.00 C ATOM 0 H LEU A 12 36.837 19.024 22.057 1.00 0.00 H new ATOM 0 HA LEU A 12 34.808 17.491 20.739 1.00 0.00 H new ATOM 0 HB2 LEU A 12 37.073 16.750 21.646 1.00 0.00 H new ATOM 0 HB3 LEU A 12 36.362 16.801 23.247 1.00 0.00 H new ATOM 0 HG LEU A 12 34.532 15.260 22.350 1.00 0.00 H new ATOM 0 HD11 LEU A 12 35.125 13.842 20.402 1.00 0.00 H new ATOM 0 HD12 LEU A 12 34.924 15.548 19.940 1.00 0.00 H new ATOM 0 HD13 LEU A 12 36.556 14.859 20.108 1.00 0.00 H new ATOM 0 HD21 LEU A 12 36.001 13.228 22.586 1.00 0.00 H new ATOM 0 HD22 LEU A 12 37.434 14.260 22.363 1.00 0.00 H new ATOM 0 HD23 LEU A 12 36.404 14.465 23.800 1.00 0.00 H new ATOM 173 N SER A 13 34.119 18.644 23.782 1.00 0.00 N ATOM 174 CA SER A 13 33.037 18.944 24.729 1.00 0.00 C ATOM 175 C SER A 13 31.940 19.760 24.041 1.00 0.00 C ATOM 176 O SER A 13 30.760 19.485 24.241 1.00 0.00 O ATOM 177 CB SER A 13 33.568 19.669 25.989 1.00 0.00 C ATOM 178 OG SER A 13 32.674 19.532 27.077 1.00 0.00 O ATOM 0 H SER A 13 35.021 19.026 24.067 1.00 0.00 H new ATOM 0 HA SER A 13 32.607 17.999 25.061 1.00 0.00 H new ATOM 0 HB2 SER A 13 34.541 19.262 26.262 1.00 0.00 H new ATOM 0 HB3 SER A 13 33.715 20.726 25.768 1.00 0.00 H new ATOM 0 HG SER A 13 31.891 20.103 26.931 1.00 0.00 H new ATOM 184 N GLN A 14 32.314 20.711 23.167 1.00 0.00 N ATOM 185 CA GLN A 14 31.357 21.499 22.389 1.00 0.00 C ATOM 186 C GLN A 14 30.587 20.592 21.422 1.00 0.00 C ATOM 187 O GLN A 14 29.373 20.741 21.308 1.00 0.00 O ATOM 188 CB GLN A 14 32.029 22.649 21.624 1.00 0.00 C ATOM 189 CG GLN A 14 32.528 23.808 22.495 1.00 0.00 C ATOM 190 CD GLN A 14 33.211 24.875 21.642 1.00 0.00 C ATOM 191 OE1 GLN A 14 34.397 25.149 21.757 1.00 0.00 O ATOM 192 NE2 GLN A 14 32.500 25.523 20.743 1.00 0.00 N ATOM 0 H GLN A 14 33.288 20.951 22.984 1.00 0.00 H new ATOM 0 HA GLN A 14 30.660 21.950 23.095 1.00 0.00 H new ATOM 0 HB2 GLN A 14 32.873 22.247 21.064 1.00 0.00 H new ATOM 0 HB3 GLN A 14 31.320 23.042 20.895 1.00 0.00 H new ATOM 0 HG2 GLN A 14 31.690 24.249 23.035 1.00 0.00 H new ATOM 0 HG3 GLN A 14 33.227 23.432 23.243 1.00 0.00 H new ATOM 0 HE21 GLN A 14 31.509 25.312 20.628 1.00 0.00 H new ATOM 0 HE22 GLN A 14 32.941 26.236 20.161 1.00 0.00 H new ATOM 201 N GLU A 15 31.258 19.674 20.710 1.00 0.00 N ATOM 202 CA GLU A 15 30.599 18.714 19.802 1.00 0.00 C ATOM 203 C GLU A 15 29.640 17.788 20.590 1.00 0.00 C ATOM 204 O GLU A 15 28.510 17.551 20.151 1.00 0.00 O ATOM 205 CB GLU A 15 31.586 17.935 18.903 1.00 0.00 C ATOM 206 CG GLU A 15 32.251 18.854 17.858 1.00 0.00 C ATOM 207 CD GLU A 15 32.727 18.147 16.572 1.00 0.00 C ATOM 208 OE1 GLU A 15 31.882 17.574 15.842 1.00 0.00 O ATOM 209 OE2 GLU A 15 33.926 18.291 16.225 1.00 0.00 O ATOM 0 H GLU A 15 32.272 19.574 20.745 1.00 0.00 H new ATOM 0 HA GLU A 15 29.999 19.296 19.103 1.00 0.00 H new ATOM 0 HB2 GLU A 15 32.354 17.472 19.522 1.00 0.00 H new ATOM 0 HB3 GLU A 15 31.057 17.129 18.395 1.00 0.00 H new ATOM 0 HG2 GLU A 15 31.544 19.637 17.583 1.00 0.00 H new ATOM 0 HG3 GLU A 15 33.106 19.346 18.321 1.00 0.00 H new ATOM 216 N LEU A 16 30.049 17.347 21.792 1.00 0.00 N ATOM 217 CA LEU A 16 29.231 16.515 22.689 1.00 0.00 C ATOM 218 C LEU A 16 27.993 17.307 23.155 1.00 0.00 C ATOM 219 O LEU A 16 26.879 16.800 23.061 1.00 0.00 O ATOM 220 CB LEU A 16 30.067 16.052 23.893 1.00 0.00 C ATOM 221 CG LEU A 16 31.099 14.954 23.579 1.00 0.00 C ATOM 222 CD1 LEU A 16 32.120 14.844 24.713 1.00 0.00 C ATOM 223 CD2 LEU A 16 30.430 13.585 23.422 1.00 0.00 C ATOM 0 H LEU A 16 30.971 17.562 22.173 1.00 0.00 H new ATOM 0 HA LEU A 16 28.894 15.631 22.148 1.00 0.00 H new ATOM 0 HB2 LEU A 16 30.590 16.914 24.308 1.00 0.00 H new ATOM 0 HB3 LEU A 16 29.392 15.686 24.667 1.00 0.00 H new ATOM 0 HG LEU A 16 31.586 15.234 22.645 1.00 0.00 H new ATOM 0 HD11 LEU A 16 32.843 14.064 24.477 1.00 0.00 H new ATOM 0 HD12 LEU A 16 32.638 15.796 24.830 1.00 0.00 H new ATOM 0 HD13 LEU A 16 31.607 14.594 25.642 1.00 0.00 H new ATOM 0 HD21 LEU A 16 31.188 12.833 23.201 1.00 0.00 H new ATOM 0 HD22 LEU A 16 29.917 13.322 24.347 1.00 0.00 H new ATOM 0 HD23 LEU A 16 29.708 13.624 22.606 1.00 0.00 H new ATOM 235 N HIS A 17 28.154 18.567 23.584 1.00 0.00 N ATOM 236 CA HIS A 17 27.039 19.437 23.998 1.00 0.00 C ATOM 237 C HIS A 17 26.002 19.629 22.876 1.00 0.00 C ATOM 238 O HIS A 17 24.817 19.429 23.149 1.00 0.00 O ATOM 239 CB HIS A 17 27.566 20.775 24.535 1.00 0.00 C ATOM 240 CG HIS A 17 28.315 20.649 25.844 1.00 0.00 C ATOM 241 ND1 HIS A 17 28.224 19.609 26.750 1.00 0.00 N ATOM 242 CD2 HIS A 17 29.209 21.556 26.348 1.00 0.00 C ATOM 243 CE1 HIS A 17 29.069 19.883 27.763 1.00 0.00 C ATOM 244 NE2 HIS A 17 29.691 21.053 27.557 1.00 0.00 N ATOM 0 H HIS A 17 29.067 19.016 23.655 1.00 0.00 H new ATOM 0 HA HIS A 17 26.513 18.937 24.811 1.00 0.00 H new ATOM 0 HB2 HIS A 17 28.225 21.222 23.790 1.00 0.00 H new ATOM 0 HB3 HIS A 17 26.728 21.458 24.670 1.00 0.00 H new ATOM 0 HD1 HIS A 17 27.627 18.786 26.667 1.00 0.00 H new ATOM 0 HD2 HIS A 17 29.491 22.493 25.891 1.00 0.00 H new ATOM 0 HE1 HIS A 17 29.224 19.248 28.623 1.00 0.00 H new ATOM 252 N LYS A 18 26.410 19.964 21.629 1.00 0.00 N ATOM 253 CA LYS A 18 25.436 20.099 20.522 1.00 0.00 C ATOM 254 C LYS A 18 24.744 18.755 20.190 1.00 0.00 C ATOM 255 O LYS A 18 23.638 18.762 19.651 1.00 0.00 O ATOM 256 CB LYS A 18 25.991 20.886 19.315 1.00 0.00 C ATOM 257 CG LYS A 18 27.312 20.442 18.665 1.00 0.00 C ATOM 258 CD LYS A 18 27.951 21.599 17.864 1.00 0.00 C ATOM 259 CE LYS A 18 29.407 21.307 17.476 1.00 0.00 C ATOM 260 NZ LYS A 18 30.012 22.369 16.632 1.00 0.00 N ATOM 0 H LYS A 18 27.380 20.141 21.369 1.00 0.00 H new ATOM 0 HA LYS A 18 24.626 20.738 20.875 1.00 0.00 H new ATOM 0 HB2 LYS A 18 25.226 20.877 18.539 1.00 0.00 H new ATOM 0 HB3 LYS A 18 26.114 21.923 19.629 1.00 0.00 H new ATOM 0 HG2 LYS A 18 28.004 20.102 19.435 1.00 0.00 H new ATOM 0 HG3 LYS A 18 27.130 19.595 18.004 1.00 0.00 H new ATOM 0 HD2 LYS A 18 27.366 21.779 16.962 1.00 0.00 H new ATOM 0 HD3 LYS A 18 27.912 22.513 18.457 1.00 0.00 H new ATOM 0 HE2 LYS A 18 30.001 21.190 18.382 1.00 0.00 H new ATOM 0 HE3 LYS A 18 29.450 20.358 16.941 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 30.994 22.114 16.404 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 29.466 22.466 15.752 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 30.000 23.272 17.148 1.00 0.00 H new ATOM 274 N LEU A 19 25.349 17.612 20.549 1.00 0.00 N ATOM 275 CA LEU A 19 24.761 16.272 20.363 1.00 0.00 C ATOM 276 C LEU A 19 23.762 15.984 21.502 1.00 0.00 C ATOM 277 O LEU A 19 22.689 15.431 21.270 1.00 0.00 O ATOM 278 CB LEU A 19 25.875 15.216 20.293 1.00 0.00 C ATOM 279 CG LEU A 19 25.406 13.836 19.815 1.00 0.00 C ATOM 280 CD1 LEU A 19 25.049 13.830 18.329 1.00 0.00 C ATOM 281 CD2 LEU A 19 26.519 12.816 20.035 1.00 0.00 C ATOM 0 H LEU A 19 26.272 17.590 20.982 1.00 0.00 H new ATOM 0 HA LEU A 19 24.214 16.232 19.421 1.00 0.00 H new ATOM 0 HB2 LEU A 19 26.657 15.573 19.623 1.00 0.00 H new ATOM 0 HB3 LEU A 19 26.324 15.112 21.281 1.00 0.00 H new ATOM 0 HG LEU A 19 24.515 13.583 20.389 1.00 0.00 H new ATOM 0 HD11 LEU A 19 24.723 12.832 18.037 1.00 0.00 H new ATOM 0 HD12 LEU A 19 24.245 14.543 18.145 1.00 0.00 H new ATOM 0 HD13 LEU A 19 25.924 14.111 17.743 1.00 0.00 H new ATOM 0 HD21 LEU A 19 26.186 11.835 19.695 1.00 0.00 H new ATOM 0 HD22 LEU A 19 27.403 13.114 19.471 1.00 0.00 H new ATOM 0 HD23 LEU A 19 26.765 12.769 21.096 1.00 0.00 H new ATOM 293 N GLN A 20 24.031 16.478 22.722 1.00 0.00 N ATOM 294 CA GLN A 20 23.145 16.338 23.896 1.00 0.00 C ATOM 295 C GLN A 20 21.866 17.171 23.726 1.00 0.00 C ATOM 296 O GLN A 20 20.776 16.672 24.004 1.00 0.00 O ATOM 297 CB GLN A 20 23.880 16.781 25.187 1.00 0.00 C ATOM 298 CG GLN A 20 24.957 15.791 25.656 1.00 0.00 C ATOM 299 CD GLN A 20 25.751 16.333 26.850 1.00 0.00 C ATOM 300 OE1 GLN A 20 26.407 17.365 26.794 1.00 0.00 O ATOM 301 NE2 GLN A 20 25.736 15.663 27.987 1.00 0.00 N ATOM 0 H GLN A 20 24.886 16.996 22.927 1.00 0.00 H new ATOM 0 HA GLN A 20 22.870 15.286 23.979 1.00 0.00 H new ATOM 0 HB2 GLN A 20 24.343 17.753 25.016 1.00 0.00 H new ATOM 0 HB3 GLN A 20 23.148 16.912 25.984 1.00 0.00 H new ATOM 0 HG2 GLN A 20 24.487 14.847 25.931 1.00 0.00 H new ATOM 0 HG3 GLN A 20 25.639 15.580 24.832 1.00 0.00 H new ATOM 0 HE21 GLN A 20 25.198 14.800 28.063 1.00 0.00 H new ATOM 0 HE22 GLN A 20 26.262 16.009 28.790 1.00 0.00 H new ATOM 310 N THR A 21 21.970 18.413 23.228 1.00 0.00 N ATOM 311 CA THR A 21 20.821 19.301 22.982 1.00 0.00 C ATOM 312 C THR A 21 20.063 18.978 21.695 1.00 0.00 C ATOM 313 O THR A 21 18.973 19.526 21.507 1.00 0.00 O ATOM 314 CB THR A 21 21.244 20.784 22.941 1.00 0.00 C ATOM 315 OG1 THR A 21 22.279 20.974 22.004 1.00 0.00 O ATOM 316 CG2 THR A 21 21.745 21.287 24.292 1.00 0.00 C ATOM 0 H THR A 21 22.865 18.835 22.981 1.00 0.00 H new ATOM 0 HA THR A 21 20.151 19.125 23.824 1.00 0.00 H new ATOM 0 HB THR A 21 20.352 21.346 22.662 1.00 0.00 H new ATOM 0 HG1 THR A 21 22.536 21.920 21.988 1.00 0.00 H new ATOM 0 HG21 THR A 21 22.030 22.336 24.207 1.00 0.00 H new ATOM 0 HG22 THR A 21 20.954 21.185 25.035 1.00 0.00 H new ATOM 0 HG23 THR A 21 22.610 20.700 24.601 1.00 0.00 H new ATOM 324 N TYR A 22 20.569 18.081 20.829 1.00 0.00 N ATOM 325 CA TYR A 22 19.944 17.696 19.553 1.00 0.00 C ATOM 326 C TYR A 22 18.433 17.395 19.638 1.00 0.00 C ATOM 327 O TYR A 22 17.694 18.062 18.912 1.00 0.00 O ATOM 328 CB TYR A 22 20.774 16.610 18.864 1.00 0.00 C ATOM 329 CG TYR A 22 20.211 16.034 17.576 1.00 0.00 C ATOM 330 CD1 TYR A 22 20.563 16.590 16.329 1.00 0.00 C ATOM 331 CD2 TYR A 22 19.413 14.872 17.622 1.00 0.00 C ATOM 332 CE1 TYR A 22 20.138 15.973 15.135 1.00 0.00 C ATOM 333 CE2 TYR A 22 18.975 14.261 16.430 1.00 0.00 C ATOM 334 CZ TYR A 22 19.357 14.798 15.181 1.00 0.00 C ATOM 335 OH TYR A 22 18.999 14.167 14.029 1.00 0.00 O ATOM 0 H TYR A 22 21.447 17.592 21.003 1.00 0.00 H new ATOM 0 HA TYR A 22 19.961 18.575 18.908 1.00 0.00 H new ATOM 0 HB2 TYR A 22 21.761 17.021 18.650 1.00 0.00 H new ATOM 0 HB3 TYR A 22 20.915 15.791 19.569 1.00 0.00 H new ATOM 0 HD1 TYR A 22 21.159 17.490 16.289 1.00 0.00 H new ATOM 0 HD2 TYR A 22 19.136 14.448 18.576 1.00 0.00 H new ATOM 0 HE1 TYR A 22 20.411 16.401 14.182 1.00 0.00 H new ATOM 0 HE2 TYR A 22 18.348 13.383 16.472 1.00 0.00 H new ATOM 0 HH TYR A 22 18.464 13.374 14.243 1.00 0.00 H new ATOM 345 N PRO A 23 17.918 16.528 20.545 1.00 0.00 N ATOM 346 CA PRO A 23 16.478 16.256 20.711 1.00 0.00 C ATOM 347 C PRO A 23 15.630 17.439 21.246 1.00 0.00 C ATOM 348 O PRO A 23 14.485 17.248 21.668 1.00 0.00 O ATOM 349 CB PRO A 23 16.380 15.049 21.655 1.00 0.00 C ATOM 350 CG PRO A 23 17.776 14.437 21.620 1.00 0.00 C ATOM 351 CD PRO A 23 18.662 15.668 21.450 1.00 0.00 C ATOM 0 HA PRO A 23 16.052 16.068 19.725 1.00 0.00 H new ATOM 0 HB2 PRO A 23 16.103 15.353 22.664 1.00 0.00 H new ATOM 0 HB3 PRO A 23 15.625 14.339 21.318 1.00 0.00 H new ATOM 0 HG2 PRO A 23 18.006 13.893 22.536 1.00 0.00 H new ATOM 0 HG3 PRO A 23 17.892 13.734 20.795 1.00 0.00 H new ATOM 0 HD2 PRO A 23 18.845 16.160 22.405 1.00 0.00 H new ATOM 0 HD3 PRO A 23 19.635 15.403 21.036 1.00 0.00 H new ATOM 359 N ARG A 24 16.159 18.671 21.290 1.00 0.00 N ATOM 360 CA ARG A 24 15.464 19.887 21.763 1.00 0.00 C ATOM 361 C ARG A 24 15.758 21.149 20.917 1.00 0.00 C ATOM 362 O ARG A 24 14.836 21.937 20.714 1.00 0.00 O ATOM 363 CB ARG A 24 15.786 20.095 23.247 1.00 0.00 C ATOM 364 CG ARG A 24 14.725 20.915 24.002 1.00 0.00 C ATOM 365 CD ARG A 24 13.415 20.147 24.267 1.00 0.00 C ATOM 366 NE ARG A 24 13.492 19.242 25.440 1.00 0.00 N ATOM 367 CZ ARG A 24 13.547 17.918 25.480 1.00 0.00 C ATOM 368 NH1 ARG A 24 13.682 17.156 24.429 1.00 0.00 N ATOM 369 NH2 ARG A 24 13.425 17.305 26.625 1.00 0.00 N ATOM 0 H ARG A 24 17.115 18.859 20.988 1.00 0.00 H new ATOM 0 HA ARG A 24 14.393 19.729 21.638 1.00 0.00 H new ATOM 0 HB2 ARG A 24 15.889 19.122 23.727 1.00 0.00 H new ATOM 0 HB3 ARG A 24 16.750 20.597 23.334 1.00 0.00 H new ATOM 0 HG2 ARG A 24 15.142 21.242 24.954 1.00 0.00 H new ATOM 0 HG3 ARG A 24 14.498 21.814 23.428 1.00 0.00 H new ATOM 0 HD2 ARG A 24 12.607 20.863 24.421 1.00 0.00 H new ATOM 0 HD3 ARG A 24 13.159 19.563 23.383 1.00 0.00 H new ATOM 0 HE ARG A 24 13.504 19.706 26.348 1.00 0.00 H new ATOM 0 HH11 ARG A 24 13.753 17.574 23.501 1.00 0.00 H new ATOM 0 HH12 ARG A 24 13.717 16.142 24.535 1.00 0.00 H new ATOM 0 HH21 ARG A 24 13.289 17.844 27.480 1.00 0.00 H new ATOM 0 HH22 ARG A 24 13.466 16.287 26.665 1.00 0.00 H new ATOM 383 N THR A 25 16.982 21.274 20.383 1.00 0.00 N ATOM 384 CA THR A 25 17.589 22.300 19.499 1.00 0.00 C ATOM 385 C THR A 25 19.121 22.300 19.661 1.00 0.00 C ATOM 386 O THR A 25 19.648 22.904 20.591 1.00 0.00 O ATOM 387 CB THR A 25 16.941 23.700 19.569 1.00 0.00 C ATOM 388 OG1 THR A 25 17.524 24.527 18.596 1.00 0.00 O ATOM 389 CG2 THR A 25 17.016 24.424 20.919 1.00 0.00 C ATOM 0 H THR A 25 17.675 20.555 20.588 1.00 0.00 H new ATOM 0 HA THR A 25 17.361 22.005 18.475 1.00 0.00 H new ATOM 0 HB THR A 25 15.880 23.514 19.399 1.00 0.00 H new ATOM 0 HG1 THR A 25 17.115 25.417 18.635 1.00 0.00 H new ATOM 0 HG21 THR A 25 16.527 25.395 20.839 1.00 0.00 H new ATOM 0 HG22 THR A 25 16.515 23.827 21.681 1.00 0.00 H new ATOM 0 HG23 THR A 25 18.060 24.566 21.198 1.00 0.00 H new ATOM 397 N ASN A 26 19.835 21.607 18.758 1.00 0.00 N ATOM 398 CA ASN A 26 21.285 21.425 18.763 1.00 0.00 C ATOM 399 C ASN A 26 22.164 22.696 18.759 1.00 0.00 C ATOM 400 O ASN A 26 23.318 22.641 19.159 1.00 0.00 O ATOM 401 CB ASN A 26 21.673 20.528 17.545 1.00 0.00 C ATOM 402 CG ASN A 26 21.656 21.227 16.195 1.00 0.00 C ATOM 403 OD1 ASN A 26 20.984 22.229 15.975 1.00 0.00 O ATOM 404 ND2 ASN A 26 22.382 20.689 15.243 1.00 0.00 N ATOM 0 H ASN A 26 19.389 21.138 17.969 1.00 0.00 H new ATOM 0 HA ASN A 26 21.500 20.967 19.729 1.00 0.00 H new ATOM 0 HB2 ASN A 26 22.671 20.125 17.715 1.00 0.00 H new ATOM 0 HB3 ASN A 26 20.989 19.680 17.506 1.00 0.00 H new ATOM 0 HD21 ASN A 26 22.390 21.104 14.311 1.00 0.00 H new ATOM 0 HD22 ASN A 26 22.938 19.856 15.435 1.00 0.00 H new ATOM 411 N THR A 27 21.671 23.841 18.296 1.00 0.00 N ATOM 412 CA THR A 27 22.475 25.092 18.184 1.00 0.00 C ATOM 413 C THR A 27 21.793 26.369 18.681 1.00 0.00 C ATOM 414 O THR A 27 22.331 27.469 18.530 1.00 0.00 O ATOM 415 CB THR A 27 22.894 25.275 16.674 1.00 0.00 C ATOM 416 OG1 THR A 27 21.821 25.015 15.799 1.00 0.00 O ATOM 417 CG2 THR A 27 24.016 24.321 16.272 1.00 0.00 C ATOM 0 H THR A 27 20.706 23.946 17.984 1.00 0.00 H new ATOM 0 HA THR A 27 23.330 24.960 18.847 1.00 0.00 H new ATOM 0 HB THR A 27 23.221 26.311 16.593 1.00 0.00 H new ATOM 0 HG1 THR A 27 21.600 24.061 15.827 1.00 0.00 H new ATOM 0 HG21 THR A 27 24.272 24.482 15.225 1.00 0.00 H new ATOM 0 HG22 THR A 27 24.892 24.508 16.893 1.00 0.00 H new ATOM 0 HG23 THR A 27 23.686 23.292 16.411 1.00 0.00 H new ATOM 425 N GLY A 28 20.643 26.260 19.378 1.00 0.00 N ATOM 426 CA GLY A 28 19.864 27.402 19.890 1.00 0.00 C ATOM 427 C GLY A 28 20.241 28.049 21.231 1.00 0.00 C ATOM 428 O GLY A 28 20.861 29.118 21.243 1.00 0.00 O ATOM 0 H GLY A 28 20.224 25.358 19.604 1.00 0.00 H new ATOM 0 HA2 GLY A 28 19.899 28.184 19.132 1.00 0.00 H new ATOM 0 HA3 GLY A 28 18.826 27.078 19.967 1.00 0.00 H new ATOM 432 N SER A 29 19.837 27.424 22.351 1.00 0.00 N ATOM 433 CA SER A 29 20.053 27.922 23.726 1.00 0.00 C ATOM 434 C SER A 29 21.153 27.194 24.511 1.00 0.00 C ATOM 435 O SER A 29 21.429 26.027 24.252 1.00 0.00 O ATOM 436 CB SER A 29 18.737 27.804 24.527 1.00 0.00 C ATOM 437 OG SER A 29 17.675 28.507 23.914 1.00 0.00 O ATOM 0 H SER A 29 19.338 26.535 22.327 1.00 0.00 H new ATOM 0 HA SER A 29 20.380 28.955 23.610 1.00 0.00 H new ATOM 0 HB2 SER A 29 18.466 26.753 24.625 1.00 0.00 H new ATOM 0 HB3 SER A 29 18.891 28.189 25.535 1.00 0.00 H new ATOM 0 HG SER A 29 16.862 28.405 24.451 1.00 0.00 H new ATOM 443 N GLY A 30 21.693 27.848 25.547 1.00 0.00 N ATOM 444 CA GLY A 30 22.768 27.322 26.393 1.00 0.00 C ATOM 445 C GLY A 30 24.147 27.599 25.791 1.00 0.00 C ATOM 446 O GLY A 30 24.687 26.790 25.045 1.00 0.00 O ATOM 0 H GLY A 30 21.386 28.780 25.826 1.00 0.00 H new ATOM 0 HA2 GLY A 30 22.706 27.773 27.383 1.00 0.00 H new ATOM 0 HA3 GLY A 30 22.637 26.248 26.523 1.00 0.00 H new ATOM 450 N THR A 31 24.708 28.778 26.055 1.00 0.00 N ATOM 451 CA THR A 31 26.003 29.194 25.503 1.00 0.00 C ATOM 452 C THR A 31 27.161 29.168 26.524 1.00 0.00 C ATOM 453 O THR A 31 26.976 29.608 27.658 1.00 0.00 O ATOM 454 CB THR A 31 25.855 30.583 24.830 1.00 0.00 C ATOM 455 OG1 THR A 31 27.004 30.880 24.063 1.00 0.00 O ATOM 456 CG2 THR A 31 25.633 31.758 25.781 1.00 0.00 C ATOM 0 H THR A 31 24.278 29.477 26.660 1.00 0.00 H new ATOM 0 HA THR A 31 26.286 28.454 24.754 1.00 0.00 H new ATOM 0 HB THR A 31 24.954 30.485 24.224 1.00 0.00 H new ATOM 0 HG1 THR A 31 26.898 31.758 23.642 1.00 0.00 H new ATOM 0 HG21 THR A 31 25.543 32.680 25.206 1.00 0.00 H new ATOM 0 HG22 THR A 31 24.719 31.596 26.352 1.00 0.00 H new ATOM 0 HG23 THR A 31 26.478 31.838 26.464 1.00 0.00 H new ATOM 464 N PRO A 32 28.380 28.717 26.143 1.00 0.00 N ATOM 465 CA PRO A 32 29.565 28.680 27.016 1.00 0.00 C ATOM 466 C PRO A 32 30.225 30.077 27.202 1.00 0.00 C ATOM 467 O PRO A 32 31.394 30.156 27.576 1.00 0.00 O ATOM 468 CB PRO A 32 30.521 27.694 26.321 1.00 0.00 C ATOM 469 CG PRO A 32 30.215 27.889 24.835 1.00 0.00 C ATOM 470 CD PRO A 32 28.705 28.114 24.849 1.00 0.00 C ATOM 0 HA PRO A 32 29.302 28.371 28.028 1.00 0.00 H new ATOM 0 HB2 PRO A 32 31.563 27.917 26.549 1.00 0.00 H new ATOM 0 HB3 PRO A 32 30.338 26.667 26.637 1.00 0.00 H new ATOM 0 HG2 PRO A 32 30.751 28.741 24.416 1.00 0.00 H new ATOM 0 HG3 PRO A 32 30.492 27.016 24.243 1.00 0.00 H new ATOM 0 HD2 PRO A 32 28.404 28.768 24.031 1.00 0.00 H new ATOM 0 HD3 PRO A 32 28.172 27.172 24.716 1.00 0.00 H new HETATM 478 N NH2 A 33 29.520 31.185 26.980 1.00 0.00 N TER 481 NH2 A 33