USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=12 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 17 HIS : no HE2:sc= 0.631 K(o=1.2,f=-4.1!) USER MOD Set 1.2: A 20 GLN : amide:sc= 0.593 K(o=1.2,f=-1.8) USER MOD Set 2.1: A 3 ASN : amide:sc= 0.794 X(o=1.5,f=1.8) USER MOD Set 2.2: A 5 SER OG : rot 180:sc= 0.37 USER MOD Set 2.3: A 6 THR OG1 : rot 180:sc= 0.343 USER MOD Single : A 1 CYS N :NH3+ 145:sc= 0.0401 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0.198 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=-0.24) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 148:sc= 0.213 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 26 ASN : amide:sc= -0.0375 K(o=-0.038,f=-2.4!) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0.00382 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 43.446 29.887 21.887 1.00 0.00 N ATOM 2 CA CYS A 1 43.917 28.593 22.421 1.00 0.00 C ATOM 3 C CYS A 1 45.234 28.793 23.154 1.00 0.00 C ATOM 4 O CYS A 1 46.069 29.537 22.656 1.00 0.00 O ATOM 5 CB CYS A 1 44.113 27.558 21.285 1.00 0.00 C ATOM 6 SG CYS A 1 45.041 26.067 21.756 1.00 0.00 S ATOM 0 H1 CYS A 1 42.969 29.733 20.976 1.00 0.00 H new ATOM 0 H2 CYS A 1 42.779 30.318 22.559 1.00 0.00 H new ATOM 0 H3 CYS A 1 44.258 30.522 21.750 1.00 0.00 H new ATOM 0 HA CYS A 1 43.161 28.212 23.108 1.00 0.00 H new ATOM 0 HB2 CYS A 1 43.133 27.256 20.916 1.00 0.00 H new ATOM 0 HB3 CYS A 1 44.630 28.043 20.457 1.00 0.00 H new ATOM 11 N SER A 2 45.420 28.171 24.328 1.00 0.00 N ATOM 12 CA SER A 2 46.645 28.220 25.116 1.00 0.00 C ATOM 13 C SER A 2 47.322 26.839 25.107 1.00 0.00 C ATOM 14 O SER A 2 48.093 26.542 24.198 1.00 0.00 O ATOM 15 CB SER A 2 46.400 28.796 26.527 1.00 0.00 C ATOM 16 OG SER A 2 45.443 28.048 27.255 1.00 0.00 O ATOM 0 H SER A 2 44.693 27.603 24.763 1.00 0.00 H new ATOM 0 HA SER A 2 47.344 28.918 24.656 1.00 0.00 H new ATOM 0 HB2 SER A 2 47.340 28.813 27.078 1.00 0.00 H new ATOM 0 HB3 SER A 2 46.062 29.829 26.442 1.00 0.00 H new ATOM 0 HG SER A 2 45.321 28.447 28.142 1.00 0.00 H new ATOM 22 N ASN A 3 47.042 25.965 26.075 1.00 0.00 N ATOM 23 CA ASN A 3 47.583 24.602 26.101 1.00 0.00 C ATOM 24 C ASN A 3 46.871 23.719 25.093 1.00 0.00 C ATOM 25 O ASN A 3 45.708 23.360 25.296 1.00 0.00 O ATOM 26 CB ASN A 3 47.491 24.018 27.534 1.00 0.00 C ATOM 27 CG ASN A 3 47.895 22.546 27.539 1.00 0.00 C ATOM 28 OD1 ASN A 3 48.772 22.106 26.813 1.00 0.00 O ATOM 29 ND2 ASN A 3 47.208 21.712 28.278 1.00 0.00 N ATOM 0 H ASN A 3 46.433 26.181 26.865 1.00 0.00 H new ATOM 0 HA ASN A 3 48.635 24.636 25.817 1.00 0.00 H new ATOM 0 HB2 ASN A 3 48.140 24.581 28.205 1.00 0.00 H new ATOM 0 HB3 ASN A 3 46.474 24.123 27.911 1.00 0.00 H new ATOM 0 HD21 ASN A 3 47.409 20.713 28.241 1.00 0.00 H new ATOM 0 HD22 ASN A 3 46.471 22.061 28.891 1.00 0.00 H new ATOM 36 N LEU A 4 47.566 23.312 24.016 1.00 0.00 N ATOM 37 CA LEU A 4 47.039 22.505 22.899 1.00 0.00 C ATOM 38 C LEU A 4 46.215 21.273 23.323 1.00 0.00 C ATOM 39 O LEU A 4 45.102 21.101 22.827 1.00 0.00 O ATOM 40 CB LEU A 4 48.191 22.096 21.978 1.00 0.00 C ATOM 41 CG LEU A 4 48.571 23.177 20.952 1.00 0.00 C ATOM 42 CD1 LEU A 4 49.946 22.883 20.349 1.00 0.00 C ATOM 43 CD2 LEU A 4 47.559 23.240 19.800 1.00 0.00 C ATOM 0 H LEU A 4 48.551 23.546 23.894 1.00 0.00 H new ATOM 0 HA LEU A 4 46.332 23.144 22.370 1.00 0.00 H new ATOM 0 HB2 LEU A 4 49.065 21.860 22.585 1.00 0.00 H new ATOM 0 HB3 LEU A 4 47.916 21.184 21.448 1.00 0.00 H new ATOM 0 HG LEU A 4 48.580 24.128 21.484 1.00 0.00 H new ATOM 0 HD11 LEU A 4 50.199 23.658 19.625 1.00 0.00 H new ATOM 0 HD12 LEU A 4 50.695 22.868 21.141 1.00 0.00 H new ATOM 0 HD13 LEU A 4 49.925 21.914 19.851 1.00 0.00 H new ATOM 0 HD21 LEU A 4 47.859 24.015 19.094 1.00 0.00 H new ATOM 0 HD22 LEU A 4 47.528 22.277 19.290 1.00 0.00 H new ATOM 0 HD23 LEU A 4 46.571 23.473 20.196 1.00 0.00 H new ATOM 55 N SER A 5 46.680 20.483 24.306 1.00 0.00 N ATOM 56 CA SER A 5 45.923 19.306 24.805 1.00 0.00 C ATOM 57 C SER A 5 44.559 19.750 25.368 1.00 0.00 C ATOM 58 O SER A 5 43.534 19.173 25.010 1.00 0.00 O ATOM 59 CB SER A 5 46.737 18.481 25.804 1.00 0.00 C ATOM 60 OG SER A 5 47.390 19.270 26.783 1.00 0.00 O ATOM 0 H SER A 5 47.574 20.632 24.774 1.00 0.00 H new ATOM 0 HA SER A 5 45.730 18.639 23.964 1.00 0.00 H new ATOM 0 HB2 SER A 5 46.076 17.771 26.301 1.00 0.00 H new ATOM 0 HB3 SER A 5 47.481 17.898 25.262 1.00 0.00 H new ATOM 0 HG SER A 5 47.891 18.688 27.391 1.00 0.00 H new ATOM 66 N THR A 6 44.526 20.801 26.206 1.00 0.00 N ATOM 67 CA THR A 6 43.287 21.319 26.793 1.00 0.00 C ATOM 68 C THR A 6 42.416 21.916 25.660 1.00 0.00 C ATOM 69 O THR A 6 41.185 21.836 25.733 1.00 0.00 O ATOM 70 CB THR A 6 43.563 22.369 27.880 1.00 0.00 C ATOM 71 OG1 THR A 6 44.441 21.851 28.859 1.00 0.00 O ATOM 72 CG2 THR A 6 42.312 22.765 28.661 1.00 0.00 C ATOM 0 H THR A 6 45.361 21.313 26.493 1.00 0.00 H new ATOM 0 HA THR A 6 42.757 20.500 27.279 1.00 0.00 H new ATOM 0 HB THR A 6 43.972 23.225 27.343 1.00 0.00 H new ATOM 0 HG1 THR A 6 44.608 22.533 29.543 1.00 0.00 H new ATOM 0 HG21 THR A 6 42.573 23.509 29.413 1.00 0.00 H new ATOM 0 HG22 THR A 6 41.574 23.184 27.977 1.00 0.00 H new ATOM 0 HG23 THR A 6 41.895 21.885 29.151 1.00 0.00 H new ATOM 80 N CYS A 7 42.993 22.508 24.607 1.00 0.00 N ATOM 81 CA CYS A 7 42.235 23.050 23.467 1.00 0.00 C ATOM 82 C CYS A 7 41.492 21.932 22.703 1.00 0.00 C ATOM 83 O CYS A 7 40.341 22.133 22.304 1.00 0.00 O ATOM 84 CB CYS A 7 43.147 23.843 22.521 1.00 0.00 C ATOM 85 SG CYS A 7 43.987 25.249 23.290 1.00 0.00 S ATOM 0 H CYS A 7 44.002 22.626 24.519 1.00 0.00 H new ATOM 0 HA CYS A 7 41.488 23.735 23.868 1.00 0.00 H new ATOM 0 HB2 CYS A 7 43.898 23.168 22.110 1.00 0.00 H new ATOM 0 HB3 CYS A 7 42.552 24.206 21.683 1.00 0.00 H new ATOM 90 N VAL A 8 42.141 20.771 22.485 1.00 0.00 N ATOM 91 CA VAL A 8 41.501 19.601 21.833 1.00 0.00 C ATOM 92 C VAL A 8 40.344 19.119 22.703 1.00 0.00 C ATOM 93 O VAL A 8 39.230 18.928 22.209 1.00 0.00 O ATOM 94 CB VAL A 8 42.510 18.482 21.519 1.00 0.00 C ATOM 95 CG1 VAL A 8 41.827 17.243 20.936 1.00 0.00 C ATOM 96 CG2 VAL A 8 43.543 18.949 20.498 1.00 0.00 C ATOM 0 H VAL A 8 43.113 20.614 22.751 1.00 0.00 H new ATOM 0 HA VAL A 8 41.106 19.907 20.864 1.00 0.00 H new ATOM 0 HB VAL A 8 42.986 18.232 22.467 1.00 0.00 H new ATOM 0 HG11 VAL A 8 42.576 16.478 20.729 1.00 0.00 H new ATOM 0 HG12 VAL A 8 41.102 16.856 21.652 1.00 0.00 H new ATOM 0 HG13 VAL A 8 41.316 17.510 20.011 1.00 0.00 H new ATOM 0 HG21 VAL A 8 44.244 18.140 20.294 1.00 0.00 H new ATOM 0 HG22 VAL A 8 43.039 19.234 19.575 1.00 0.00 H new ATOM 0 HG23 VAL A 8 44.085 19.807 20.895 1.00 0.00 H new ATOM 106 N LEU A 9 40.554 19.043 24.029 1.00 0.00 N ATOM 107 CA LEU A 9 39.498 18.648 24.993 1.00 0.00 C ATOM 108 C LEU A 9 38.348 19.687 24.949 1.00 0.00 C ATOM 109 O LEU A 9 37.180 19.324 25.116 1.00 0.00 O ATOM 110 CB LEU A 9 40.091 18.519 26.369 1.00 0.00 C ATOM 111 CG LEU A 9 40.909 17.226 26.604 1.00 0.00 C ATOM 112 CD1 LEU A 9 41.802 17.343 27.839 1.00 0.00 C ATOM 113 CD2 LEU A 9 39.986 16.021 26.799 1.00 0.00 C ATOM 0 H LEU A 9 41.452 19.251 24.466 1.00 0.00 H new ATOM 0 HA LEU A 9 39.082 17.677 24.723 1.00 0.00 H new ATOM 0 HB2 LEU A 9 40.735 19.379 26.554 1.00 0.00 H new ATOM 0 HB3 LEU A 9 39.285 18.561 27.102 1.00 0.00 H new ATOM 0 HG LEU A 9 41.528 17.085 25.718 1.00 0.00 H new ATOM 0 HD11 LEU A 9 42.361 16.417 27.973 1.00 0.00 H new ATOM 0 HD12 LEU A 9 42.498 18.171 27.708 1.00 0.00 H new ATOM 0 HD13 LEU A 9 41.184 17.524 28.719 1.00 0.00 H new ATOM 0 HD21 LEU A 9 40.586 15.126 26.962 1.00 0.00 H new ATOM 0 HD22 LEU A 9 39.344 16.190 27.664 1.00 0.00 H new ATOM 0 HD23 LEU A 9 39.369 15.887 25.910 1.00 0.00 H new ATOM 125 N GLY A 10 38.652 20.950 24.638 1.00 0.00 N ATOM 126 CA GLY A 10 37.667 22.049 24.509 1.00 0.00 C ATOM 127 C GLY A 10 36.797 21.780 23.266 1.00 0.00 C ATOM 128 O GLY A 10 35.585 21.774 23.405 1.00 0.00 O ATOM 0 H GLY A 10 39.610 21.253 24.463 1.00 0.00 H new ATOM 0 HA2 GLY A 10 37.045 22.107 25.402 1.00 0.00 H new ATOM 0 HA3 GLY A 10 38.178 23.007 24.414 1.00 0.00 H new ATOM 132 N LYS A 11 37.418 21.492 22.103 1.00 0.00 N ATOM 133 CA LYS A 11 36.695 21.180 20.870 1.00 0.00 C ATOM 134 C LYS A 11 35.816 19.917 21.077 1.00 0.00 C ATOM 135 O LYS A 11 34.657 19.961 20.673 1.00 0.00 O ATOM 136 CB LYS A 11 37.656 20.951 19.687 1.00 0.00 C ATOM 137 CG LYS A 11 38.112 22.232 18.975 1.00 0.00 C ATOM 138 CD LYS A 11 36.954 23.008 18.318 1.00 0.00 C ATOM 139 CE LYS A 11 37.378 23.846 17.100 1.00 0.00 C ATOM 140 NZ LYS A 11 38.421 24.853 17.418 1.00 0.00 N ATOM 0 H LYS A 11 38.433 21.471 22.001 1.00 0.00 H new ATOM 0 HA LYS A 11 36.064 22.036 20.631 1.00 0.00 H new ATOM 0 HB2 LYS A 11 38.536 20.420 20.049 1.00 0.00 H new ATOM 0 HB3 LYS A 11 37.168 20.302 18.960 1.00 0.00 H new ATOM 0 HG2 LYS A 11 38.613 22.880 19.694 1.00 0.00 H new ATOM 0 HG3 LYS A 11 38.846 21.974 18.212 1.00 0.00 H new ATOM 0 HD2 LYS A 11 36.184 22.301 18.010 1.00 0.00 H new ATOM 0 HD3 LYS A 11 36.503 23.666 19.061 1.00 0.00 H new ATOM 0 HE2 LYS A 11 37.750 23.181 16.321 1.00 0.00 H new ATOM 0 HE3 LYS A 11 36.503 24.354 16.694 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 38.664 25.385 16.558 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 38.061 25.509 18.141 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 39.270 24.372 17.779 1.00 0.00 H new ATOM 154 N LEU A 12 36.319 18.908 21.809 1.00 0.00 N ATOM 155 CA LEU A 12 35.578 17.682 22.126 1.00 0.00 C ATOM 156 C LEU A 12 34.309 18.069 22.923 1.00 0.00 C ATOM 157 O LEU A 12 33.223 17.673 22.521 1.00 0.00 O ATOM 158 CB LEU A 12 36.514 16.741 22.916 1.00 0.00 C ATOM 159 CG LEU A 12 35.837 15.481 23.482 1.00 0.00 C ATOM 160 CD1 LEU A 12 35.424 14.504 22.380 1.00 0.00 C ATOM 161 CD2 LEU A 12 36.808 14.777 24.427 1.00 0.00 C ATOM 0 H LEU A 12 37.261 18.924 22.200 1.00 0.00 H new ATOM 0 HA LEU A 12 35.256 17.154 21.228 1.00 0.00 H new ATOM 0 HB2 LEU A 12 37.332 16.435 22.264 1.00 0.00 H new ATOM 0 HB3 LEU A 12 36.956 17.300 23.741 1.00 0.00 H new ATOM 0 HG LEU A 12 34.935 15.795 24.007 1.00 0.00 H new ATOM 0 HD11 LEU A 12 34.950 13.630 22.827 1.00 0.00 H new ATOM 0 HD12 LEU A 12 34.721 14.992 21.706 1.00 0.00 H new ATOM 0 HD13 LEU A 12 36.306 14.192 21.821 1.00 0.00 H new ATOM 0 HD21 LEU A 12 36.336 13.882 24.833 1.00 0.00 H new ATOM 0 HD22 LEU A 12 37.708 14.496 23.881 1.00 0.00 H new ATOM 0 HD23 LEU A 12 37.074 15.449 25.243 1.00 0.00 H new ATOM 173 N SER A 13 34.435 18.901 23.972 1.00 0.00 N ATOM 174 CA SER A 13 33.289 19.372 24.763 1.00 0.00 C ATOM 175 C SER A 13 32.325 20.198 23.915 1.00 0.00 C ATOM 176 O SER A 13 31.120 20.059 24.062 1.00 0.00 O ATOM 177 CB SER A 13 33.761 20.195 25.970 1.00 0.00 C ATOM 178 OG SER A 13 34.402 19.357 26.922 1.00 0.00 O ATOM 0 H SER A 13 35.333 19.264 24.293 1.00 0.00 H new ATOM 0 HA SER A 13 32.758 18.490 25.121 1.00 0.00 H new ATOM 0 HB2 SER A 13 34.449 20.974 25.640 1.00 0.00 H new ATOM 0 HB3 SER A 13 32.910 20.696 26.432 1.00 0.00 H new ATOM 0 HG SER A 13 34.699 19.896 27.685 1.00 0.00 H new ATOM 184 N GLN A 14 32.805 21.017 22.966 1.00 0.00 N ATOM 185 CA GLN A 14 31.944 21.818 22.081 1.00 0.00 C ATOM 186 C GLN A 14 31.113 20.887 21.166 1.00 0.00 C ATOM 187 O GLN A 14 29.916 21.101 21.017 1.00 0.00 O ATOM 188 CB GLN A 14 32.784 22.795 21.230 1.00 0.00 C ATOM 189 CG GLN A 14 33.371 23.971 22.031 1.00 0.00 C ATOM 190 CD GLN A 14 34.287 24.846 21.167 1.00 0.00 C ATOM 191 OE1 GLN A 14 35.506 24.729 21.164 1.00 0.00 O ATOM 192 NE2 GLN A 14 33.733 25.742 20.370 1.00 0.00 N ATOM 0 H GLN A 14 33.802 21.143 22.790 1.00 0.00 H new ATOM 0 HA GLN A 14 31.266 22.405 22.700 1.00 0.00 H new ATOM 0 HB2 GLN A 14 33.599 22.244 20.761 1.00 0.00 H new ATOM 0 HB3 GLN A 14 32.162 23.190 20.427 1.00 0.00 H new ATOM 0 HG2 GLN A 14 32.560 24.579 22.432 1.00 0.00 H new ATOM 0 HG3 GLN A 14 33.932 23.587 22.883 1.00 0.00 H new ATOM 0 HE21 GLN A 14 32.719 25.856 20.357 1.00 0.00 H new ATOM 0 HE22 GLN A 14 34.319 26.320 19.768 1.00 0.00 H new ATOM 201 N GLU A 15 31.738 19.866 20.567 1.00 0.00 N ATOM 202 CA GLU A 15 31.079 18.869 19.718 1.00 0.00 C ATOM 203 C GLU A 15 30.046 18.074 20.553 1.00 0.00 C ATOM 204 O GLU A 15 28.901 17.920 20.126 1.00 0.00 O ATOM 205 CB GLU A 15 32.158 17.984 19.038 1.00 0.00 C ATOM 206 CG GLU A 15 31.619 17.192 17.830 1.00 0.00 C ATOM 207 CD GLU A 15 32.707 16.503 16.971 1.00 0.00 C ATOM 208 OE1 GLU A 15 33.837 17.034 16.853 1.00 0.00 O ATOM 209 OE2 GLU A 15 32.394 15.461 16.339 1.00 0.00 O ATOM 0 H GLU A 15 32.741 19.707 20.662 1.00 0.00 H new ATOM 0 HA GLU A 15 30.516 19.345 18.915 1.00 0.00 H new ATOM 0 HB2 GLU A 15 32.984 18.616 18.711 1.00 0.00 H new ATOM 0 HB3 GLU A 15 32.562 17.286 19.771 1.00 0.00 H new ATOM 0 HG2 GLU A 15 30.925 16.433 18.191 1.00 0.00 H new ATOM 0 HG3 GLU A 15 31.048 17.869 17.194 1.00 0.00 H new ATOM 216 N LEU A 16 30.431 17.628 21.755 1.00 0.00 N ATOM 217 CA LEU A 16 29.599 16.907 22.725 1.00 0.00 C ATOM 218 C LEU A 16 28.379 17.735 23.154 1.00 0.00 C ATOM 219 O LEU A 16 27.263 17.225 23.171 1.00 0.00 O ATOM 220 CB LEU A 16 30.493 16.528 23.930 1.00 0.00 C ATOM 221 CG LEU A 16 29.809 15.666 24.997 1.00 0.00 C ATOM 222 CD1 LEU A 16 29.598 14.234 24.518 1.00 0.00 C ATOM 223 CD2 LEU A 16 30.687 15.631 26.240 1.00 0.00 C ATOM 0 H LEU A 16 31.382 17.768 22.095 1.00 0.00 H new ATOM 0 HA LEU A 16 29.196 16.003 22.268 1.00 0.00 H new ATOM 0 HB2 LEU A 16 31.369 15.995 23.560 1.00 0.00 H new ATOM 0 HB3 LEU A 16 30.852 17.444 24.399 1.00 0.00 H new ATOM 0 HG LEU A 16 28.835 16.106 25.210 1.00 0.00 H new ATOM 0 HD11 LEU A 16 29.111 13.656 25.303 1.00 0.00 H new ATOM 0 HD12 LEU A 16 28.970 14.237 23.627 1.00 0.00 H new ATOM 0 HD13 LEU A 16 30.562 13.784 24.281 1.00 0.00 H new ATOM 0 HD21 LEU A 16 30.209 15.020 27.006 1.00 0.00 H new ATOM 0 HD22 LEU A 16 31.658 15.204 25.988 1.00 0.00 H new ATOM 0 HD23 LEU A 16 30.824 16.644 26.617 1.00 0.00 H new ATOM 235 N HIS A 17 28.541 19.005 23.496 1.00 0.00 N ATOM 236 CA HIS A 17 27.429 19.876 23.906 1.00 0.00 C ATOM 237 C HIS A 17 26.402 20.065 22.787 1.00 0.00 C ATOM 238 O HIS A 17 25.204 19.949 23.046 1.00 0.00 O ATOM 239 CB HIS A 17 27.938 21.185 24.494 1.00 0.00 C ATOM 240 CG HIS A 17 28.630 21.002 25.818 1.00 0.00 C ATOM 241 ND1 HIS A 17 28.339 20.058 26.782 1.00 0.00 N ATOM 242 CD2 HIS A 17 29.671 21.754 26.275 1.00 0.00 C ATOM 243 CE1 HIS A 17 29.200 20.246 27.799 1.00 0.00 C ATOM 244 NE2 HIS A 17 30.031 21.266 27.536 1.00 0.00 N ATOM 0 H HIS A 17 29.449 19.470 23.500 1.00 0.00 H new ATOM 0 HA HIS A 17 26.889 19.373 24.708 1.00 0.00 H new ATOM 0 HB2 HIS A 17 28.628 21.650 23.790 1.00 0.00 H new ATOM 0 HB3 HIS A 17 27.100 21.871 24.619 1.00 0.00 H new ATOM 0 HD1 HIS A 17 27.607 19.349 26.733 1.00 0.00 H new ATOM 0 HD2 HIS A 17 30.135 22.580 25.756 1.00 0.00 H new ATOM 0 HE1 HIS A 17 29.219 19.656 28.704 1.00 0.00 H new ATOM 252 N LYS A 18 26.811 20.351 21.540 1.00 0.00 N ATOM 253 CA LYS A 18 25.832 20.493 20.431 1.00 0.00 C ATOM 254 C LYS A 18 25.113 19.167 20.092 1.00 0.00 C ATOM 255 O LYS A 18 24.009 19.192 19.541 1.00 0.00 O ATOM 256 CB LYS A 18 26.395 21.231 19.211 1.00 0.00 C ATOM 257 CG LYS A 18 27.454 20.504 18.374 1.00 0.00 C ATOM 258 CD LYS A 18 27.894 21.424 17.219 1.00 0.00 C ATOM 259 CE LYS A 18 28.962 20.778 16.330 1.00 0.00 C ATOM 260 NZ LYS A 18 29.429 21.721 15.277 1.00 0.00 N ATOM 0 H LYS A 18 27.785 20.487 21.271 1.00 0.00 H new ATOM 0 HA LYS A 18 25.049 21.152 20.806 1.00 0.00 H new ATOM 0 HB2 LYS A 18 25.562 21.482 18.555 1.00 0.00 H new ATOM 0 HB3 LYS A 18 26.825 22.172 19.555 1.00 0.00 H new ATOM 0 HG2 LYS A 18 28.311 20.242 18.995 1.00 0.00 H new ATOM 0 HG3 LYS A 18 27.049 19.572 17.980 1.00 0.00 H new ATOM 0 HD2 LYS A 18 27.026 21.680 16.611 1.00 0.00 H new ATOM 0 HD3 LYS A 18 28.282 22.356 17.629 1.00 0.00 H new ATOM 0 HE2 LYS A 18 29.808 20.465 16.942 1.00 0.00 H new ATOM 0 HE3 LYS A 18 28.556 19.880 15.864 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 30.151 21.256 14.691 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 28.625 22.000 14.679 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 29.837 22.566 15.724 1.00 0.00 H new ATOM 274 N LEU A 19 25.700 18.030 20.483 1.00 0.00 N ATOM 275 CA LEU A 19 25.120 16.680 20.331 1.00 0.00 C ATOM 276 C LEU A 19 24.037 16.494 21.417 1.00 0.00 C ATOM 277 O LEU A 19 22.948 16.018 21.108 1.00 0.00 O ATOM 278 CB LEU A 19 26.259 15.650 20.466 1.00 0.00 C ATOM 279 CG LEU A 19 25.867 14.179 20.261 1.00 0.00 C ATOM 280 CD1 LEU A 19 25.925 13.796 18.783 1.00 0.00 C ATOM 281 CD2 LEU A 19 26.832 13.270 21.029 1.00 0.00 C ATOM 0 H LEU A 19 26.618 18.018 20.927 1.00 0.00 H new ATOM 0 HA LEU A 19 24.651 16.543 19.357 1.00 0.00 H new ATOM 0 HB2 LEU A 19 27.037 15.902 19.745 1.00 0.00 H new ATOM 0 HB3 LEU A 19 26.699 15.753 21.458 1.00 0.00 H new ATOM 0 HG LEU A 19 24.848 14.054 20.628 1.00 0.00 H new ATOM 0 HD11 LEU A 19 25.643 12.750 18.667 1.00 0.00 H new ATOM 0 HD12 LEU A 19 25.235 14.423 18.217 1.00 0.00 H new ATOM 0 HD13 LEU A 19 26.938 13.942 18.409 1.00 0.00 H new ATOM 0 HD21 LEU A 19 26.548 12.228 20.879 1.00 0.00 H new ATOM 0 HD22 LEU A 19 27.847 13.426 20.663 1.00 0.00 H new ATOM 0 HD23 LEU A 19 26.789 13.508 22.092 1.00 0.00 H new ATOM 293 N GLN A 20 24.305 16.935 22.655 1.00 0.00 N ATOM 294 CA GLN A 20 23.377 16.889 23.799 1.00 0.00 C ATOM 295 C GLN A 20 22.130 17.784 23.607 1.00 0.00 C ATOM 296 O GLN A 20 21.045 17.401 24.052 1.00 0.00 O ATOM 297 CB GLN A 20 24.134 17.269 25.080 1.00 0.00 C ATOM 298 CG GLN A 20 25.141 16.187 25.514 1.00 0.00 C ATOM 299 CD GLN A 20 26.032 16.610 26.682 1.00 0.00 C ATOM 300 OE1 GLN A 20 26.501 17.739 26.790 1.00 0.00 O ATOM 301 NE2 GLN A 20 26.314 15.696 27.586 1.00 0.00 N ATOM 0 H GLN A 20 25.205 17.348 22.898 1.00 0.00 H new ATOM 0 HA GLN A 20 23.000 15.869 23.878 1.00 0.00 H new ATOM 0 HB2 GLN A 20 24.662 18.209 24.921 1.00 0.00 H new ATOM 0 HB3 GLN A 20 23.418 17.438 25.884 1.00 0.00 H new ATOM 0 HG2 GLN A 20 24.595 15.286 25.793 1.00 0.00 H new ATOM 0 HG3 GLN A 20 25.771 15.927 24.663 1.00 0.00 H new ATOM 0 HE21 GLN A 20 25.926 14.757 27.500 1.00 0.00 H new ATOM 0 HE22 GLN A 20 26.920 15.927 28.373 1.00 0.00 H new ATOM 310 N THR A 21 22.255 18.958 22.969 1.00 0.00 N ATOM 311 CA THR A 21 21.120 19.870 22.690 1.00 0.00 C ATOM 312 C THR A 21 20.301 19.484 21.434 1.00 0.00 C ATOM 313 O THR A 21 19.178 19.976 21.266 1.00 0.00 O ATOM 314 CB THR A 21 21.613 21.320 22.543 1.00 0.00 C ATOM 315 OG1 THR A 21 22.664 21.390 21.607 1.00 0.00 O ATOM 316 CG2 THR A 21 22.139 21.867 23.872 1.00 0.00 C ATOM 0 H THR A 21 23.150 19.309 22.627 1.00 0.00 H new ATOM 0 HA THR A 21 20.455 19.777 23.548 1.00 0.00 H new ATOM 0 HB THR A 21 20.761 21.913 22.211 1.00 0.00 H new ATOM 0 HG1 THR A 21 22.633 22.253 21.144 1.00 0.00 H new ATOM 0 HG21 THR A 21 22.480 22.893 23.734 1.00 0.00 H new ATOM 0 HG22 THR A 21 21.342 21.846 24.615 1.00 0.00 H new ATOM 0 HG23 THR A 21 22.971 21.252 24.215 1.00 0.00 H new ATOM 324 N TYR A 22 20.800 18.570 20.588 1.00 0.00 N ATOM 325 CA TYR A 22 20.147 18.141 19.335 1.00 0.00 C ATOM 326 C TYR A 22 18.691 17.654 19.479 1.00 0.00 C ATOM 327 O TYR A 22 17.867 18.080 18.669 1.00 0.00 O ATOM 328 CB TYR A 22 21.013 17.115 18.587 1.00 0.00 C ATOM 329 CG TYR A 22 20.419 16.634 17.270 1.00 0.00 C ATOM 330 CD1 TYR A 22 20.145 17.564 16.247 1.00 0.00 C ATOM 331 CD2 TYR A 22 20.164 15.265 17.067 1.00 0.00 C ATOM 332 CE1 TYR A 22 19.577 17.129 15.037 1.00 0.00 C ATOM 333 CE2 TYR A 22 19.595 14.837 15.852 1.00 0.00 C ATOM 334 CZ TYR A 22 19.271 15.769 14.847 1.00 0.00 C ATOM 335 OH TYR A 22 18.689 15.359 13.692 1.00 0.00 O ATOM 0 H TYR A 22 21.688 18.097 20.757 1.00 0.00 H new ATOM 0 HA TYR A 22 20.066 19.049 18.738 1.00 0.00 H new ATOM 0 HB2 TYR A 22 21.990 17.556 18.392 1.00 0.00 H new ATOM 0 HB3 TYR A 22 21.176 16.254 19.235 1.00 0.00 H new ATOM 0 HD1 TYR A 22 20.371 18.610 16.393 1.00 0.00 H new ATOM 0 HD2 TYR A 22 20.403 14.547 17.838 1.00 0.00 H new ATOM 0 HE1 TYR A 22 19.375 17.841 14.251 1.00 0.00 H new ATOM 0 HE2 TYR A 22 19.406 13.786 15.690 1.00 0.00 H new ATOM 0 HH TYR A 22 18.547 14.390 13.723 1.00 0.00 H new ATOM 345 N PRO A 23 18.295 16.864 20.508 1.00 0.00 N ATOM 346 CA PRO A 23 16.908 16.412 20.692 1.00 0.00 C ATOM 347 C PRO A 23 15.849 17.519 20.815 1.00 0.00 C ATOM 348 O PRO A 23 14.657 17.227 20.728 1.00 0.00 O ATOM 349 CB PRO A 23 16.911 15.539 21.958 1.00 0.00 C ATOM 350 CG PRO A 23 18.343 15.028 22.042 1.00 0.00 C ATOM 351 CD PRO A 23 19.131 16.228 21.516 1.00 0.00 C ATOM 0 HA PRO A 23 16.611 15.878 19.789 1.00 0.00 H new ATOM 0 HB2 PRO A 23 16.639 16.115 22.842 1.00 0.00 H new ATOM 0 HB3 PRO A 23 16.197 14.719 21.880 1.00 0.00 H new ATOM 0 HG2 PRO A 23 18.626 14.768 23.062 1.00 0.00 H new ATOM 0 HG3 PRO A 23 18.497 14.138 21.432 1.00 0.00 H new ATOM 0 HD2 PRO A 23 19.362 16.924 22.323 1.00 0.00 H new ATOM 0 HD3 PRO A 23 20.081 15.910 21.087 1.00 0.00 H new ATOM 359 N ARG A 24 16.241 18.786 20.987 1.00 0.00 N ATOM 360 CA ARG A 24 15.339 19.942 21.082 1.00 0.00 C ATOM 361 C ARG A 24 15.678 21.049 20.062 1.00 0.00 C ATOM 362 O ARG A 24 14.794 21.454 19.314 1.00 0.00 O ATOM 363 CB ARG A 24 15.297 20.456 22.534 1.00 0.00 C ATOM 364 CG ARG A 24 14.052 21.306 22.842 1.00 0.00 C ATOM 365 CD ARG A 24 12.734 20.504 22.861 1.00 0.00 C ATOM 366 NE ARG A 24 12.752 19.459 23.907 1.00 0.00 N ATOM 367 CZ ARG A 24 12.669 18.146 23.755 1.00 0.00 C ATOM 368 NH1 ARG A 24 12.397 17.551 22.628 1.00 0.00 N ATOM 369 NH2 ARG A 24 12.873 17.367 24.777 1.00 0.00 N ATOM 0 H ARG A 24 17.224 19.045 21.067 1.00 0.00 H new ATOM 0 HA ARG A 24 14.335 19.613 20.812 1.00 0.00 H new ATOM 0 HB2 ARG A 24 15.325 19.605 23.214 1.00 0.00 H new ATOM 0 HB3 ARG A 24 16.191 21.049 22.728 1.00 0.00 H new ATOM 0 HG2 ARG A 24 14.185 21.790 23.810 1.00 0.00 H new ATOM 0 HG3 ARG A 24 13.972 22.099 22.098 1.00 0.00 H new ATOM 0 HD2 ARG A 24 11.897 21.181 23.035 1.00 0.00 H new ATOM 0 HD3 ARG A 24 12.573 20.043 21.887 1.00 0.00 H new ATOM 0 HE ARG A 24 12.839 19.792 24.867 1.00 0.00 H new ATOM 0 HH11 ARG A 24 12.231 18.103 21.787 1.00 0.00 H new ATOM 0 HH12 ARG A 24 12.350 16.533 22.587 1.00 0.00 H new ATOM 0 HH21 ARG A 24 13.095 17.768 25.688 1.00 0.00 H new ATOM 0 HH22 ARG A 24 12.811 16.355 24.667 1.00 0.00 H new ATOM 383 N THR A 25 16.907 21.562 20.089 1.00 0.00 N ATOM 384 CA THR A 25 17.402 22.665 19.211 1.00 0.00 C ATOM 385 C THR A 25 18.925 22.789 19.429 1.00 0.00 C ATOM 386 O THR A 25 19.381 23.527 20.303 1.00 0.00 O ATOM 387 CB THR A 25 16.613 23.986 19.362 1.00 0.00 C ATOM 388 OG1 THR A 25 17.174 24.994 18.561 1.00 0.00 O ATOM 389 CG2 THR A 25 16.475 24.522 20.783 1.00 0.00 C ATOM 0 H THR A 25 17.620 21.224 20.735 1.00 0.00 H new ATOM 0 HA THR A 25 17.218 22.416 18.166 1.00 0.00 H new ATOM 0 HB THR A 25 15.606 23.722 19.038 1.00 0.00 H new ATOM 0 HG1 THR A 25 16.660 25.822 18.669 1.00 0.00 H new ATOM 0 HG21 THR A 25 15.904 25.450 20.768 1.00 0.00 H new ATOM 0 HG22 THR A 25 15.957 23.788 21.400 1.00 0.00 H new ATOM 0 HG23 THR A 25 17.465 24.711 21.198 1.00 0.00 H new ATOM 397 N ASN A 26 19.711 22.058 18.633 1.00 0.00 N ATOM 398 CA ASN A 26 21.180 22.024 18.687 1.00 0.00 C ATOM 399 C ASN A 26 21.849 23.392 18.834 1.00 0.00 C ATOM 400 O ASN A 26 22.677 23.576 19.733 1.00 0.00 O ATOM 401 CB ASN A 26 21.773 21.182 17.512 1.00 0.00 C ATOM 402 CG ASN A 26 21.339 21.579 16.103 1.00 0.00 C ATOM 403 OD1 ASN A 26 20.428 22.361 15.887 1.00 0.00 O ATOM 404 ND2 ASN A 26 21.965 21.018 15.106 1.00 0.00 N ATOM 0 H ASN A 26 19.331 21.451 17.907 1.00 0.00 H new ATOM 0 HA ASN A 26 21.425 21.515 19.619 1.00 0.00 H new ATOM 0 HB2 ASN A 26 22.860 21.242 17.564 1.00 0.00 H new ATOM 0 HB3 ASN A 26 21.504 20.138 17.671 1.00 0.00 H new ATOM 0 HD21 ASN A 26 21.693 21.233 14.147 1.00 0.00 H new ATOM 0 HD22 ASN A 26 22.727 20.364 15.285 1.00 0.00 H new ATOM 411 N THR A 27 21.558 24.343 17.930 1.00 0.00 N ATOM 412 CA THR A 27 22.165 25.673 17.900 1.00 0.00 C ATOM 413 C THR A 27 21.349 26.791 18.558 1.00 0.00 C ATOM 414 O THR A 27 21.879 27.886 18.764 1.00 0.00 O ATOM 415 CB THR A 27 22.476 26.089 16.443 1.00 0.00 C ATOM 416 OG1 THR A 27 21.334 25.917 15.649 1.00 0.00 O ATOM 417 CG2 THR A 27 23.590 25.238 15.830 1.00 0.00 C ATOM 0 H THR A 27 20.877 24.199 17.184 1.00 0.00 H new ATOM 0 HA THR A 27 23.071 25.565 18.497 1.00 0.00 H new ATOM 0 HB THR A 27 22.793 27.132 16.471 1.00 0.00 H new ATOM 0 HG1 THR A 27 21.533 26.183 14.727 1.00 0.00 H new ATOM 0 HG21 THR A 27 23.776 25.564 14.807 1.00 0.00 H new ATOM 0 HG22 THR A 27 24.501 25.352 16.418 1.00 0.00 H new ATOM 0 HG23 THR A 27 23.288 24.191 15.828 1.00 0.00 H new ATOM 425 N GLY A 28 20.081 26.551 18.916 1.00 0.00 N ATOM 426 CA GLY A 28 19.201 27.574 19.500 1.00 0.00 C ATOM 427 C GLY A 28 19.225 27.698 21.029 1.00 0.00 C ATOM 428 O GLY A 28 19.128 28.805 21.543 1.00 0.00 O ATOM 0 H GLY A 28 19.635 25.640 18.809 1.00 0.00 H new ATOM 0 HA2 GLY A 28 19.470 28.541 19.074 1.00 0.00 H new ATOM 0 HA3 GLY A 28 18.178 27.363 19.190 1.00 0.00 H new ATOM 432 N SER A 29 19.390 26.596 21.765 1.00 0.00 N ATOM 433 CA SER A 29 19.382 26.599 23.234 1.00 0.00 C ATOM 434 C SER A 29 20.482 25.728 23.858 1.00 0.00 C ATOM 435 O SER A 29 20.241 24.604 24.286 1.00 0.00 O ATOM 436 CB SER A 29 17.999 26.169 23.785 1.00 0.00 C ATOM 437 OG SER A 29 16.935 27.000 23.354 1.00 0.00 O ATOM 0 H SER A 29 19.534 25.671 21.359 1.00 0.00 H new ATOM 0 HA SER A 29 19.590 27.629 23.524 1.00 0.00 H new ATOM 0 HB2 SER A 29 17.797 25.144 23.476 1.00 0.00 H new ATOM 0 HB3 SER A 29 18.034 26.173 24.874 1.00 0.00 H new ATOM 0 HG SER A 29 16.092 26.675 23.734 1.00 0.00 H new ATOM 443 N GLY A 30 21.684 26.291 24.003 1.00 0.00 N ATOM 444 CA GLY A 30 22.851 25.614 24.608 1.00 0.00 C ATOM 445 C GLY A 30 23.757 26.598 25.349 1.00 0.00 C ATOM 446 O GLY A 30 24.772 27.067 24.830 1.00 0.00 O ATOM 0 H GLY A 30 21.885 27.244 23.701 1.00 0.00 H new ATOM 0 HA2 GLY A 30 22.507 24.845 25.300 1.00 0.00 H new ATOM 0 HA3 GLY A 30 23.423 25.109 23.829 1.00 0.00 H new ATOM 450 N THR A 31 23.356 26.969 26.581 1.00 0.00 N ATOM 451 CA THR A 31 24.074 27.933 27.439 1.00 0.00 C ATOM 452 C THR A 31 24.003 27.584 28.943 1.00 0.00 C ATOM 453 O THR A 31 22.957 27.125 29.396 1.00 0.00 O ATOM 454 CB THR A 31 23.447 29.347 27.241 1.00 0.00 C ATOM 455 OG1 THR A 31 24.127 30.309 27.992 1.00 0.00 O ATOM 456 CG2 THR A 31 21.976 29.493 27.618 1.00 0.00 C ATOM 0 H THR A 31 22.510 26.601 27.015 1.00 0.00 H new ATOM 0 HA THR A 31 25.122 27.901 27.142 1.00 0.00 H new ATOM 0 HB THR A 31 23.536 29.492 26.164 1.00 0.00 H new ATOM 0 HG1 THR A 31 23.715 31.187 27.849 1.00 0.00 H new ATOM 0 HG21 THR A 31 21.654 30.518 27.437 1.00 0.00 H new ATOM 0 HG22 THR A 31 21.376 28.812 27.014 1.00 0.00 H new ATOM 0 HG23 THR A 31 21.845 29.253 28.673 1.00 0.00 H new ATOM 464 N PRO A 32 25.064 27.835 29.757 1.00 0.00 N ATOM 465 CA PRO A 32 25.072 27.555 31.209 1.00 0.00 C ATOM 466 C PRO A 32 24.039 28.395 32.020 1.00 0.00 C ATOM 467 O PRO A 32 23.787 28.071 33.173 1.00 0.00 O ATOM 468 CB PRO A 32 26.479 27.935 31.696 1.00 0.00 C ATOM 469 CG PRO A 32 27.336 27.893 30.428 1.00 0.00 C ATOM 470 CD PRO A 32 26.367 28.359 29.345 1.00 0.00 C ATOM 0 HA PRO A 32 24.807 26.509 31.364 1.00 0.00 H new ATOM 0 HB2 PRO A 32 26.489 28.925 32.152 1.00 0.00 H new ATOM 0 HB3 PRO A 32 26.844 27.234 32.447 1.00 0.00 H new ATOM 0 HG2 PRO A 32 28.203 28.550 30.504 1.00 0.00 H new ATOM 0 HG3 PRO A 32 27.713 26.890 30.228 1.00 0.00 H new ATOM 0 HD2 PRO A 32 26.350 29.446 29.271 1.00 0.00 H new ATOM 0 HD3 PRO A 32 26.655 27.977 28.366 1.00 0.00 H new HETATM 478 N NH2 A 33 23.391 29.395 31.433 1.00 0.00 N TER 481 NH2 A 33