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 26 ASN : amide:sc= 0.699 K(o=1.5,f=-2.3) USER MOD Set 1.2: A 27 THR OG1 : rot -62:sc= 0.839 USER MOD Set 2.1: A 17 HIS : no HE2:sc= 0.731 K(o=1.7,f=-6.6!) USER MOD Set 2.2: A 20 GLN : amide:sc= 0.944 K(o=1.7,f=-2.6) USER MOD Set 3.1: A 3 ASN : amide:sc= 1.21 X(o=2.5,f=2.4) USER MOD Set 3.2: A 5 SER OG : rot 180:sc= 0.604 USER MOD Set 3.3: A 6 THR OG1 : rot 180:sc= 0.708 USER MOD Single : A 1 CYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0.0341 USER MOD Single : A 11 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0223) USER MOD Single : A 13 SER OG : rot 66:sc= 0.799 USER MOD Single : A 14 GLN : amide:sc= -0.0506 X(o=-0.051,f=-0.45) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.00626 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 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 43.150 30.717 23.524 1.00 0.00 N ATOM 2 CA CYS A 1 43.579 29.313 23.695 1.00 0.00 C ATOM 3 C CYS A 1 45.098 29.286 23.849 1.00 0.00 C ATOM 4 O CYS A 1 45.792 29.716 22.932 1.00 0.00 O ATOM 5 CB CYS A 1 43.114 28.414 22.522 1.00 0.00 C ATOM 6 SG CYS A 1 43.837 26.737 22.495 1.00 0.00 S ATOM 0 H1 CYS A 1 42.116 30.754 23.418 1.00 0.00 H new ATOM 0 H2 CYS A 1 43.432 31.270 24.358 1.00 0.00 H new ATOM 0 H3 CYS A 1 43.600 31.117 22.676 1.00 0.00 H new ATOM 0 HA CYS A 1 43.110 28.905 24.590 1.00 0.00 H new ATOM 0 HB2 CYS A 1 42.028 28.324 22.562 1.00 0.00 H new ATOM 0 HB3 CYS A 1 43.358 28.913 21.584 1.00 0.00 H new ATOM 11 N SER A 2 45.614 28.771 24.974 1.00 0.00 N ATOM 12 CA SER A 2 47.057 28.654 25.273 1.00 0.00 C ATOM 13 C SER A 2 47.711 27.327 24.842 1.00 0.00 C ATOM 14 O SER A 2 48.761 27.369 24.208 1.00 0.00 O ATOM 15 CB SER A 2 47.260 28.860 26.775 1.00 0.00 C ATOM 16 OG SER A 2 46.358 28.053 27.512 1.00 0.00 O ATOM 0 H SER A 2 45.026 28.413 25.726 1.00 0.00 H new ATOM 0 HA SER A 2 47.554 29.422 24.680 1.00 0.00 H new ATOM 0 HB2 SER A 2 48.286 28.611 27.047 1.00 0.00 H new ATOM 0 HB3 SER A 2 47.109 29.909 27.028 1.00 0.00 H new ATOM 0 HG SER A 2 46.501 28.194 28.471 1.00 0.00 H new ATOM 22 N ASN A 3 47.084 26.182 25.129 1.00 0.00 N ATOM 23 CA ASN A 3 47.555 24.847 24.746 1.00 0.00 C ATOM 24 C ASN A 3 46.491 24.074 23.949 1.00 0.00 C ATOM 25 O ASN A 3 45.445 23.719 24.497 1.00 0.00 O ATOM 26 CB ASN A 3 47.990 24.066 26.000 1.00 0.00 C ATOM 27 CG ASN A 3 48.386 22.654 25.602 1.00 0.00 C ATOM 28 OD1 ASN A 3 49.092 22.449 24.632 1.00 0.00 O ATOM 29 ND2 ASN A 3 47.883 21.646 26.265 1.00 0.00 N ATOM 0 H ASN A 3 46.208 26.158 25.650 1.00 0.00 H new ATOM 0 HA ASN A 3 48.417 24.964 24.089 1.00 0.00 H new ATOM 0 HB2 ASN A 3 48.828 24.568 26.482 1.00 0.00 H new ATOM 0 HB3 ASN A 3 47.176 24.037 26.725 1.00 0.00 H new ATOM 0 HD21 ASN A 3 48.083 20.690 25.969 1.00 0.00 H new ATOM 0 HD22 ASN A 3 47.291 21.815 27.078 1.00 0.00 H new ATOM 36 N LEU A 4 46.757 23.802 22.664 1.00 0.00 N ATOM 37 CA LEU A 4 45.811 23.131 21.768 1.00 0.00 C ATOM 38 C LEU A 4 45.285 21.793 22.293 1.00 0.00 C ATOM 39 O LEU A 4 44.075 21.597 22.203 1.00 0.00 O ATOM 40 CB LEU A 4 46.407 23.050 20.351 1.00 0.00 C ATOM 41 CG LEU A 4 45.321 22.802 19.272 1.00 0.00 C ATOM 42 CD1 LEU A 4 45.562 23.674 18.036 1.00 0.00 C ATOM 43 CD2 LEU A 4 45.280 21.339 18.820 1.00 0.00 C ATOM 0 H LEU A 4 47.641 24.044 22.216 1.00 0.00 H new ATOM 0 HA LEU A 4 44.911 23.744 21.724 1.00 0.00 H new ATOM 0 HB2 LEU A 4 46.934 23.977 20.127 1.00 0.00 H new ATOM 0 HB3 LEU A 4 47.144 22.247 20.314 1.00 0.00 H new ATOM 0 HG LEU A 4 44.370 23.061 19.737 1.00 0.00 H new ATOM 0 HD11 LEU A 4 44.786 23.479 17.296 1.00 0.00 H new ATOM 0 HD12 LEU A 4 45.535 24.726 18.322 1.00 0.00 H new ATOM 0 HD13 LEU A 4 46.537 23.439 17.609 1.00 0.00 H new ATOM 0 HD21 LEU A 4 44.505 21.213 18.064 1.00 0.00 H new ATOM 0 HD22 LEU A 4 46.246 21.061 18.399 1.00 0.00 H new ATOM 0 HD23 LEU A 4 45.060 20.700 19.675 1.00 0.00 H new ATOM 55 N SER A 5 46.113 20.905 22.867 1.00 0.00 N ATOM 56 CA SER A 5 45.631 19.625 23.400 1.00 0.00 C ATOM 57 C SER A 5 44.604 19.842 24.514 1.00 0.00 C ATOM 58 O SER A 5 43.533 19.231 24.483 1.00 0.00 O ATOM 59 CB SER A 5 46.788 18.712 23.817 1.00 0.00 C ATOM 60 OG SER A 5 47.799 19.391 24.548 1.00 0.00 O ATOM 0 H SER A 5 47.117 21.052 22.973 1.00 0.00 H new ATOM 0 HA SER A 5 45.112 19.099 22.599 1.00 0.00 H new ATOM 0 HB2 SER A 5 46.397 17.894 24.423 1.00 0.00 H new ATOM 0 HB3 SER A 5 47.230 18.266 22.926 1.00 0.00 H new ATOM 0 HG SER A 5 48.509 18.760 24.788 1.00 0.00 H new ATOM 66 N THR A 6 44.822 20.806 25.432 1.00 0.00 N ATOM 67 CA THR A 6 43.845 21.121 26.499 1.00 0.00 C ATOM 68 C THR A 6 42.592 21.722 25.865 1.00 0.00 C ATOM 69 O THR A 6 41.481 21.323 26.223 1.00 0.00 O ATOM 70 CB THR A 6 44.397 22.123 27.533 1.00 0.00 C ATOM 71 OG1 THR A 6 45.652 21.696 28.044 1.00 0.00 O ATOM 72 CG2 THR A 6 43.488 22.244 28.759 1.00 0.00 C ATOM 0 H THR A 6 45.665 21.380 25.457 1.00 0.00 H new ATOM 0 HA THR A 6 43.624 20.190 27.021 1.00 0.00 H new ATOM 0 HB THR A 6 44.471 23.071 27.000 1.00 0.00 H new ATOM 0 HG1 THR A 6 45.980 22.350 28.696 1.00 0.00 H new ATOM 0 HG21 THR A 6 43.916 22.960 29.460 1.00 0.00 H new ATOM 0 HG22 THR A 6 42.501 22.586 28.448 1.00 0.00 H new ATOM 0 HG23 THR A 6 43.399 21.271 29.243 1.00 0.00 H new ATOM 80 N CYS A 7 42.723 22.621 24.883 1.00 0.00 N ATOM 81 CA CYS A 7 41.608 23.227 24.163 1.00 0.00 C ATOM 82 C CYS A 7 40.762 22.148 23.442 1.00 0.00 C ATOM 83 O CYS A 7 39.530 22.219 23.457 1.00 0.00 O ATOM 84 CB CYS A 7 42.123 24.314 23.201 1.00 0.00 C ATOM 85 SG CYS A 7 42.971 25.711 24.033 1.00 0.00 S ATOM 0 H CYS A 7 43.633 22.953 24.562 1.00 0.00 H new ATOM 0 HA CYS A 7 40.945 23.714 24.878 1.00 0.00 H new ATOM 0 HB2 CYS A 7 42.811 23.858 22.489 1.00 0.00 H new ATOM 0 HB3 CYS A 7 41.282 24.704 22.627 1.00 0.00 H new ATOM 90 N VAL A 8 41.393 21.089 22.889 1.00 0.00 N ATOM 91 CA VAL A 8 40.688 19.975 22.220 1.00 0.00 C ATOM 92 C VAL A 8 39.952 19.142 23.277 1.00 0.00 C ATOM 93 O VAL A 8 38.802 18.804 23.016 1.00 0.00 O ATOM 94 CB VAL A 8 41.661 19.109 21.364 1.00 0.00 C ATOM 95 CG1 VAL A 8 41.022 17.789 20.903 1.00 0.00 C ATOM 96 CG2 VAL A 8 42.057 19.880 20.099 1.00 0.00 C ATOM 0 H VAL A 8 42.407 20.983 22.894 1.00 0.00 H new ATOM 0 HA VAL A 8 39.956 20.382 21.522 1.00 0.00 H new ATOM 0 HB VAL A 8 42.521 18.889 21.997 1.00 0.00 H new ATOM 0 HG11 VAL A 8 41.742 17.224 20.311 1.00 0.00 H new ATOM 0 HG12 VAL A 8 40.729 17.203 21.774 1.00 0.00 H new ATOM 0 HG13 VAL A 8 40.142 18.003 20.297 1.00 0.00 H new ATOM 0 HG21 VAL A 8 42.737 19.273 19.501 1.00 0.00 H new ATOM 0 HG22 VAL A 8 41.164 20.105 19.516 1.00 0.00 H new ATOM 0 HG23 VAL A 8 42.551 20.810 20.380 1.00 0.00 H new ATOM 106 N LEU A 9 40.528 18.858 24.443 1.00 0.00 N ATOM 107 CA LEU A 9 39.806 18.127 25.498 1.00 0.00 C ATOM 108 C LEU A 9 38.570 18.944 25.942 1.00 0.00 C ATOM 109 O LEU A 9 37.509 18.375 26.239 1.00 0.00 O ATOM 110 CB LEU A 9 40.766 17.814 26.661 1.00 0.00 C ATOM 111 CG LEU A 9 41.808 16.693 26.350 1.00 0.00 C ATOM 112 CD1 LEU A 9 42.895 16.669 27.423 1.00 0.00 C ATOM 113 CD2 LEU A 9 41.143 15.313 26.300 1.00 0.00 C ATOM 0 H LEU A 9 41.484 19.117 24.686 1.00 0.00 H new ATOM 0 HA LEU A 9 39.441 17.172 25.119 1.00 0.00 H new ATOM 0 HB2 LEU A 9 41.300 18.725 26.931 1.00 0.00 H new ATOM 0 HB3 LEU A 9 40.180 17.518 27.531 1.00 0.00 H new ATOM 0 HG LEU A 9 42.244 16.915 25.376 1.00 0.00 H new ATOM 0 HD11 LEU A 9 43.615 15.883 27.194 1.00 0.00 H new ATOM 0 HD12 LEU A 9 43.405 17.632 27.446 1.00 0.00 H new ATOM 0 HD13 LEU A 9 42.442 16.474 28.395 1.00 0.00 H new ATOM 0 HD21 LEU A 9 41.895 14.555 26.082 1.00 0.00 H new ATOM 0 HD22 LEU A 9 40.679 15.098 27.263 1.00 0.00 H new ATOM 0 HD23 LEU A 9 40.381 15.304 25.520 1.00 0.00 H new ATOM 125 N GLY A 10 38.707 20.281 25.939 1.00 0.00 N ATOM 126 CA GLY A 10 37.639 21.226 26.321 1.00 0.00 C ATOM 127 C GLY A 10 36.549 21.146 25.224 1.00 0.00 C ATOM 128 O GLY A 10 35.402 20.988 25.591 1.00 0.00 O ATOM 0 H GLY A 10 39.574 20.744 25.668 1.00 0.00 H new ATOM 0 HA2 GLY A 10 37.225 20.967 27.295 1.00 0.00 H new ATOM 0 HA3 GLY A 10 38.032 22.240 26.401 1.00 0.00 H new ATOM 132 N LYS A 11 36.947 21.129 23.943 1.00 0.00 N ATOM 133 CA LYS A 11 36.029 21.024 22.801 1.00 0.00 C ATOM 134 C LYS A 11 35.321 19.666 22.838 1.00 0.00 C ATOM 135 O LYS A 11 34.114 19.663 22.653 1.00 0.00 O ATOM 136 CB LYS A 11 36.747 21.229 21.463 1.00 0.00 C ATOM 137 CG LYS A 11 36.918 22.702 21.071 1.00 0.00 C ATOM 138 CD LYS A 11 35.578 23.417 20.852 1.00 0.00 C ATOM 139 CE LYS A 11 35.727 24.719 20.056 1.00 0.00 C ATOM 140 NZ LYS A 11 36.633 25.681 20.723 1.00 0.00 N ATOM 0 H LYS A 11 37.928 21.189 23.669 1.00 0.00 H new ATOM 0 HA LYS A 11 35.290 21.821 22.885 1.00 0.00 H new ATOM 0 HB2 LYS A 11 37.730 20.760 21.513 1.00 0.00 H new ATOM 0 HB3 LYS A 11 36.189 20.717 20.680 1.00 0.00 H new ATOM 0 HG2 LYS A 11 37.477 23.219 21.851 1.00 0.00 H new ATOM 0 HG3 LYS A 11 37.511 22.764 20.159 1.00 0.00 H new ATOM 0 HD2 LYS A 11 34.896 22.749 20.325 1.00 0.00 H new ATOM 0 HD3 LYS A 11 35.125 23.637 21.819 1.00 0.00 H new ATOM 0 HE2 LYS A 11 36.109 24.493 19.061 1.00 0.00 H new ATOM 0 HE3 LYS A 11 34.747 25.177 19.925 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 36.651 26.571 20.185 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 36.293 25.866 21.688 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 37.593 25.282 20.765 1.00 0.00 H new ATOM 154 N LEU A 12 36.009 18.567 23.148 1.00 0.00 N ATOM 155 CA LEU A 12 35.409 17.214 23.204 1.00 0.00 C ATOM 156 C LEU A 12 34.328 17.251 24.293 1.00 0.00 C ATOM 157 O LEU A 12 33.229 16.759 24.074 1.00 0.00 O ATOM 158 CB LEU A 12 36.491 16.176 23.527 1.00 0.00 C ATOM 159 CG LEU A 12 37.300 15.745 22.291 1.00 0.00 C ATOM 160 CD1 LEU A 12 38.591 15.045 22.726 1.00 0.00 C ATOM 161 CD2 LEU A 12 36.505 14.768 21.420 1.00 0.00 C ATOM 0 H LEU A 12 37.004 18.580 23.370 1.00 0.00 H new ATOM 0 HA LEU A 12 34.969 16.931 22.248 1.00 0.00 H new ATOM 0 HB2 LEU A 12 37.170 16.588 24.273 1.00 0.00 H new ATOM 0 HB3 LEU A 12 36.023 15.298 23.972 1.00 0.00 H new ATOM 0 HG LEU A 12 37.523 16.645 21.718 1.00 0.00 H new ATOM 0 HD11 LEU A 12 39.156 14.744 21.844 1.00 0.00 H new ATOM 0 HD12 LEU A 12 39.191 15.729 23.326 1.00 0.00 H new ATOM 0 HD13 LEU A 12 38.345 14.163 23.318 1.00 0.00 H new ATOM 0 HD21 LEU A 12 37.103 14.482 20.555 1.00 0.00 H new ATOM 0 HD22 LEU A 12 36.260 13.879 22.001 1.00 0.00 H new ATOM 0 HD23 LEU A 12 35.585 15.246 21.083 1.00 0.00 H new ATOM 173 N SER A 13 34.612 17.877 25.455 1.00 0.00 N ATOM 174 CA SER A 13 33.640 18.012 26.553 1.00 0.00 C ATOM 175 C SER A 13 32.433 18.844 26.053 1.00 0.00 C ATOM 176 O SER A 13 31.293 18.424 26.220 1.00 0.00 O ATOM 177 CB SER A 13 34.266 18.701 27.770 1.00 0.00 C ATOM 178 OG SER A 13 35.447 18.060 28.230 1.00 0.00 O ATOM 0 H SER A 13 35.518 18.300 25.655 1.00 0.00 H new ATOM 0 HA SER A 13 33.318 17.016 26.858 1.00 0.00 H new ATOM 0 HB2 SER A 13 34.498 19.735 27.515 1.00 0.00 H new ATOM 0 HB3 SER A 13 33.536 18.728 28.579 1.00 0.00 H new ATOM 0 HG SER A 13 36.150 18.145 27.553 1.00 0.00 H new ATOM 184 N GLN A 14 32.683 19.993 25.416 1.00 0.00 N ATOM 185 CA GLN A 14 31.677 20.894 24.831 1.00 0.00 C ATOM 186 C GLN A 14 30.814 20.189 23.764 1.00 0.00 C ATOM 187 O GLN A 14 29.604 20.399 23.738 1.00 0.00 O ATOM 188 CB GLN A 14 32.422 22.116 24.258 1.00 0.00 C ATOM 189 CG GLN A 14 31.522 23.321 23.935 1.00 0.00 C ATOM 190 CD GLN A 14 32.272 24.477 23.262 1.00 0.00 C ATOM 191 OE1 GLN A 14 33.457 24.691 23.451 1.00 0.00 O ATOM 192 NE2 GLN A 14 31.609 25.266 22.443 1.00 0.00 N ATOM 0 H GLN A 14 33.634 20.338 25.287 1.00 0.00 H new ATOM 0 HA GLN A 14 30.975 21.214 25.601 1.00 0.00 H new ATOM 0 HB2 GLN A 14 33.183 22.429 24.973 1.00 0.00 H new ATOM 0 HB3 GLN A 14 32.943 21.814 23.349 1.00 0.00 H new ATOM 0 HG2 GLN A 14 30.711 22.995 23.283 1.00 0.00 H new ATOM 0 HG3 GLN A 14 31.065 23.681 24.857 1.00 0.00 H new ATOM 0 HE21 GLN A 14 30.617 25.104 22.271 1.00 0.00 H new ATOM 0 HE22 GLN A 14 32.088 26.039 21.980 1.00 0.00 H new ATOM 201 N GLU A 15 31.422 19.381 22.893 1.00 0.00 N ATOM 202 CA GLU A 15 30.801 18.578 21.826 1.00 0.00 C ATOM 203 C GLU A 15 29.858 17.533 22.446 1.00 0.00 C ATOM 204 O GLU A 15 28.696 17.495 22.045 1.00 0.00 O ATOM 205 CB GLU A 15 31.870 17.936 20.933 1.00 0.00 C ATOM 206 CG GLU A 15 32.393 18.953 19.908 1.00 0.00 C ATOM 207 CD GLU A 15 33.662 18.491 19.181 1.00 0.00 C ATOM 208 OE1 GLU A 15 33.767 17.297 18.823 1.00 0.00 O ATOM 209 OE2 GLU A 15 34.531 19.363 18.934 1.00 0.00 O ATOM 0 H GLU A 15 32.434 19.259 22.912 1.00 0.00 H new ATOM 0 HA GLU A 15 30.206 19.228 21.184 1.00 0.00 H new ATOM 0 HB2 GLU A 15 32.694 17.572 21.546 1.00 0.00 H new ATOM 0 HB3 GLU A 15 31.451 17.072 20.417 1.00 0.00 H new ATOM 0 HG2 GLU A 15 31.613 19.149 19.172 1.00 0.00 H new ATOM 0 HG3 GLU A 15 32.597 19.896 20.415 1.00 0.00 H new ATOM 216 N LEU A 16 30.338 16.729 23.404 1.00 0.00 N ATOM 217 CA LEU A 16 29.512 15.711 24.081 1.00 0.00 C ATOM 218 C LEU A 16 28.333 16.385 24.840 1.00 0.00 C ATOM 219 O LEU A 16 27.216 15.861 24.818 1.00 0.00 O ATOM 220 CB LEU A 16 30.406 14.898 25.030 1.00 0.00 C ATOM 221 CG LEU A 16 31.422 13.992 24.313 1.00 0.00 C ATOM 222 CD1 LEU A 16 32.446 13.474 25.312 1.00 0.00 C ATOM 223 CD2 LEU A 16 30.756 12.795 23.643 1.00 0.00 C ATOM 0 H LEU A 16 31.303 16.762 23.733 1.00 0.00 H new ATOM 0 HA LEU A 16 29.075 15.035 23.346 1.00 0.00 H new ATOM 0 HB2 LEU A 16 30.945 15.585 25.682 1.00 0.00 H new ATOM 0 HB3 LEU A 16 29.774 14.282 25.669 1.00 0.00 H new ATOM 0 HG LEU A 16 31.900 14.597 23.543 1.00 0.00 H new ATOM 0 HD11 LEU A 16 33.163 12.833 24.799 1.00 0.00 H new ATOM 0 HD12 LEU A 16 32.971 14.315 25.765 1.00 0.00 H new ATOM 0 HD13 LEU A 16 31.939 12.902 26.089 1.00 0.00 H new ATOM 0 HD21 LEU A 16 31.514 12.186 23.150 1.00 0.00 H new ATOM 0 HD22 LEU A 16 30.242 12.197 24.395 1.00 0.00 H new ATOM 0 HD23 LEU A 16 30.036 13.146 22.904 1.00 0.00 H new ATOM 235 N HIS A 17 28.529 17.611 25.358 1.00 0.00 N ATOM 236 CA HIS A 17 27.469 18.375 26.049 1.00 0.00 C ATOM 237 C HIS A 17 26.419 18.860 25.035 1.00 0.00 C ATOM 238 O HIS A 17 25.241 18.579 25.231 1.00 0.00 O ATOM 239 CB HIS A 17 28.097 19.499 26.885 1.00 0.00 C ATOM 240 CG HIS A 17 27.392 19.793 28.192 1.00 0.00 C ATOM 241 ND1 HIS A 17 26.404 19.044 28.799 1.00 0.00 N ATOM 242 CD2 HIS A 17 27.736 20.789 29.075 1.00 0.00 C ATOM 243 CE1 HIS A 17 26.161 19.578 30.010 1.00 0.00 C ATOM 244 NE2 HIS A 17 26.936 20.654 30.217 1.00 0.00 N ATOM 0 H HIS A 17 29.423 18.100 25.311 1.00 0.00 H new ATOM 0 HA HIS A 17 26.934 17.735 26.751 1.00 0.00 H new ATOM 0 HB2 HIS A 17 29.133 19.237 27.099 1.00 0.00 H new ATOM 0 HB3 HIS A 17 28.116 20.410 26.286 1.00 0.00 H new ATOM 0 HD1 HIS A 17 25.939 18.229 28.399 1.00 0.00 H new ATOM 0 HD2 HIS A 17 28.492 21.544 28.916 1.00 0.00 H new ATOM 0 HE1 HIS A 17 25.441 19.194 30.718 1.00 0.00 H new ATOM 252 N LYS A 18 26.796 19.508 23.910 1.00 0.00 N ATOM 253 CA LYS A 18 25.847 19.964 22.881 1.00 0.00 C ATOM 254 C LYS A 18 25.124 18.798 22.233 1.00 0.00 C ATOM 255 O LYS A 18 23.993 18.967 21.787 1.00 0.00 O ATOM 256 CB LYS A 18 26.463 20.979 21.896 1.00 0.00 C ATOM 257 CG LYS A 18 27.582 20.432 20.985 1.00 0.00 C ATOM 258 CD LYS A 18 28.170 21.515 20.043 1.00 0.00 C ATOM 259 CE LYS A 18 29.439 20.965 19.378 1.00 0.00 C ATOM 260 NZ LYS A 18 29.730 21.619 18.078 1.00 0.00 N ATOM 0 H LYS A 18 27.768 19.728 23.694 1.00 0.00 H new ATOM 0 HA LYS A 18 25.070 20.540 23.383 1.00 0.00 H new ATOM 0 HB2 LYS A 18 25.667 21.375 21.265 1.00 0.00 H new ATOM 0 HB3 LYS A 18 26.862 21.816 22.468 1.00 0.00 H new ATOM 0 HG2 LYS A 18 28.380 20.022 21.603 1.00 0.00 H new ATOM 0 HG3 LYS A 18 27.189 19.610 20.386 1.00 0.00 H new ATOM 0 HD2 LYS A 18 27.438 21.792 19.285 1.00 0.00 H new ATOM 0 HD3 LYS A 18 28.402 22.418 20.607 1.00 0.00 H new ATOM 0 HE2 LYS A 18 30.287 21.105 20.049 1.00 0.00 H new ATOM 0 HE3 LYS A 18 29.328 19.892 19.224 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 30.596 21.212 17.671 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 28.935 21.464 17.426 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 29.863 22.640 18.225 1.00 0.00 H new ATOM 274 N LEU A 19 25.718 17.587 22.218 1.00 0.00 N ATOM 275 CA LEU A 19 25.110 16.375 21.650 1.00 0.00 C ATOM 276 C LEU A 19 23.823 16.022 22.408 1.00 0.00 C ATOM 277 O LEU A 19 22.932 15.415 21.817 1.00 0.00 O ATOM 278 CB LEU A 19 26.128 15.216 21.759 1.00 0.00 C ATOM 279 CG LEU A 19 25.779 13.957 20.934 1.00 0.00 C ATOM 280 CD1 LEU A 19 26.111 14.149 19.448 1.00 0.00 C ATOM 281 CD2 LEU A 19 26.582 12.755 21.447 1.00 0.00 C ATOM 0 H LEU A 19 26.647 17.426 22.607 1.00 0.00 H new ATOM 0 HA LEU A 19 24.853 16.546 20.604 1.00 0.00 H new ATOM 0 HB2 LEU A 19 27.105 15.580 21.441 1.00 0.00 H new ATOM 0 HB3 LEU A 19 26.219 14.931 22.807 1.00 0.00 H new ATOM 0 HG LEU A 19 24.709 13.784 21.045 1.00 0.00 H new ATOM 0 HD11 LEU A 19 25.853 13.244 18.898 1.00 0.00 H new ATOM 0 HD12 LEU A 19 25.540 14.989 19.053 1.00 0.00 H new ATOM 0 HD13 LEU A 19 27.176 14.350 19.336 1.00 0.00 H new ATOM 0 HD21 LEU A 19 26.330 11.872 20.860 1.00 0.00 H new ATOM 0 HD22 LEU A 19 27.648 12.962 21.352 1.00 0.00 H new ATOM 0 HD23 LEU A 19 26.340 12.576 22.494 1.00 0.00 H new ATOM 293 N GLN A 20 23.684 16.417 23.683 1.00 0.00 N ATOM 294 CA GLN A 20 22.498 16.201 24.491 1.00 0.00 C ATOM 295 C GLN A 20 21.346 17.175 24.144 1.00 0.00 C ATOM 296 O GLN A 20 20.180 16.846 24.364 1.00 0.00 O ATOM 297 CB GLN A 20 22.836 16.377 25.983 1.00 0.00 C ATOM 298 CG GLN A 20 23.958 15.452 26.489 1.00 0.00 C ATOM 299 CD GLN A 20 24.306 15.726 27.945 1.00 0.00 C ATOM 300 OE1 GLN A 20 24.951 16.705 28.278 1.00 0.00 O ATOM 301 NE2 GLN A 20 23.899 14.889 28.865 1.00 0.00 N ATOM 0 H GLN A 20 24.423 16.910 24.185 1.00 0.00 H new ATOM 0 HA GLN A 20 22.165 15.185 24.277 1.00 0.00 H new ATOM 0 HB2 GLN A 20 23.127 17.413 26.158 1.00 0.00 H new ATOM 0 HB3 GLN A 20 21.937 16.195 26.572 1.00 0.00 H new ATOM 0 HG2 GLN A 20 23.649 14.413 26.379 1.00 0.00 H new ATOM 0 HG3 GLN A 20 24.846 15.587 25.872 1.00 0.00 H new ATOM 0 HE21 GLN A 20 23.358 14.065 28.602 1.00 0.00 H new ATOM 0 HE22 GLN A 20 24.122 15.060 29.845 1.00 0.00 H new ATOM 310 N THR A 21 21.651 18.362 23.595 1.00 0.00 N ATOM 311 CA THR A 21 20.665 19.398 23.216 1.00 0.00 C ATOM 312 C THR A 21 20.234 19.289 21.752 1.00 0.00 C ATOM 313 O THR A 21 19.064 19.524 21.458 1.00 0.00 O ATOM 314 CB THR A 21 21.131 20.826 23.516 1.00 0.00 C ATOM 315 OG1 THR A 21 22.514 20.914 23.798 1.00 0.00 O ATOM 316 CG2 THR A 21 20.409 21.389 24.740 1.00 0.00 C ATOM 0 H THR A 21 22.612 18.639 23.396 1.00 0.00 H new ATOM 0 HA THR A 21 19.801 19.196 23.849 1.00 0.00 H new ATOM 0 HB THR A 21 20.905 21.390 22.611 1.00 0.00 H new ATOM 0 HG1 THR A 21 22.752 21.847 23.979 1.00 0.00 H new ATOM 0 HG21 THR A 21 20.757 22.404 24.933 1.00 0.00 H new ATOM 0 HG22 THR A 21 19.335 21.403 24.555 1.00 0.00 H new ATOM 0 HG23 THR A 21 20.620 20.762 25.607 1.00 0.00 H new ATOM 324 N TYR A 22 21.107 18.806 20.862 1.00 0.00 N ATOM 325 CA TYR A 22 20.829 18.603 19.407 1.00 0.00 C ATOM 326 C TYR A 22 19.458 17.890 19.164 1.00 0.00 C ATOM 327 O TYR A 22 18.667 18.423 18.393 1.00 0.00 O ATOM 328 CB TYR A 22 22.016 17.894 18.744 1.00 0.00 C ATOM 329 CG TYR A 22 22.556 18.543 17.475 1.00 0.00 C ATOM 330 CD1 TYR A 22 22.876 19.916 17.464 1.00 0.00 C ATOM 331 CD2 TYR A 22 22.816 17.757 16.333 1.00 0.00 C ATOM 332 CE1 TYR A 22 23.444 20.503 16.315 1.00 0.00 C ATOM 333 CE2 TYR A 22 23.393 18.334 15.184 1.00 0.00 C ATOM 334 CZ TYR A 22 23.713 19.711 15.176 1.00 0.00 C ATOM 335 OH TYR A 22 24.307 20.276 14.090 1.00 0.00 O ATOM 0 H TYR A 22 22.054 18.534 21.124 1.00 0.00 H new ATOM 0 HA TYR A 22 20.725 19.576 18.928 1.00 0.00 H new ATOM 0 HB2 TYR A 22 22.827 17.830 19.469 1.00 0.00 H new ATOM 0 HB3 TYR A 22 21.718 16.872 18.508 1.00 0.00 H new ATOM 0 HD1 TYR A 22 22.685 20.520 18.339 1.00 0.00 H new ATOM 0 HD2 TYR A 22 22.571 16.705 16.339 1.00 0.00 H new ATOM 0 HE1 TYR A 22 23.674 21.558 16.305 1.00 0.00 H new ATOM 0 HE2 TYR A 22 23.590 17.727 14.313 1.00 0.00 H new ATOM 0 HH TYR A 22 24.424 19.598 13.392 1.00 0.00 H new ATOM 345 N PRO A 23 19.128 16.772 19.856 1.00 0.00 N ATOM 346 CA PRO A 23 17.855 16.035 19.701 1.00 0.00 C ATOM 347 C PRO A 23 16.577 16.834 20.113 1.00 0.00 C ATOM 348 O PRO A 23 15.482 16.278 20.098 1.00 0.00 O ATOM 349 CB PRO A 23 17.969 14.792 20.604 1.00 0.00 C ATOM 350 CG PRO A 23 19.475 14.590 20.747 1.00 0.00 C ATOM 351 CD PRO A 23 19.987 16.033 20.761 1.00 0.00 C ATOM 0 HA PRO A 23 17.726 15.810 18.642 1.00 0.00 H new ATOM 0 HB2 PRO A 23 17.492 14.954 21.571 1.00 0.00 H new ATOM 0 HB3 PRO A 23 17.489 13.923 20.153 1.00 0.00 H new ATOM 0 HG2 PRO A 23 19.730 14.057 21.663 1.00 0.00 H new ATOM 0 HG3 PRO A 23 19.891 14.017 19.918 1.00 0.00 H new ATOM 0 HD2 PRO A 23 19.946 16.452 21.767 1.00 0.00 H new ATOM 0 HD3 PRO A 23 21.027 16.081 20.438 1.00 0.00 H new ATOM 359 N ARG A 24 16.721 18.080 20.569 1.00 0.00 N ATOM 360 CA ARG A 24 15.633 18.987 20.993 1.00 0.00 C ATOM 361 C ARG A 24 15.729 20.406 20.406 1.00 0.00 C ATOM 362 O ARG A 24 14.722 21.101 20.354 1.00 0.00 O ATOM 363 CB ARG A 24 15.589 19.037 22.539 1.00 0.00 C ATOM 364 CG ARG A 24 14.219 18.661 23.110 1.00 0.00 C ATOM 365 CD ARG A 24 13.960 17.151 23.055 1.00 0.00 C ATOM 366 NE ARG A 24 12.714 16.827 23.771 1.00 0.00 N ATOM 367 CZ ARG A 24 11.602 16.302 23.290 1.00 0.00 C ATOM 368 NH1 ARG A 24 11.506 15.852 22.070 1.00 0.00 N ATOM 369 NH2 ARG A 24 10.535 16.215 24.031 1.00 0.00 N ATOM 0 H ARG A 24 17.640 18.512 20.660 1.00 0.00 H new ATOM 0 HA ARG A 24 14.705 18.576 20.594 1.00 0.00 H new ATOM 0 HB2 ARG A 24 16.342 18.359 22.941 1.00 0.00 H new ATOM 0 HB3 ARG A 24 15.853 20.041 22.872 1.00 0.00 H new ATOM 0 HG2 ARG A 24 14.153 19.001 24.143 1.00 0.00 H new ATOM 0 HG3 ARG A 24 13.440 19.181 22.553 1.00 0.00 H new ATOM 0 HD2 ARG A 24 13.889 16.823 22.018 1.00 0.00 H new ATOM 0 HD3 ARG A 24 14.796 16.614 23.502 1.00 0.00 H new ATOM 0 HE ARG A 24 12.710 17.036 24.769 1.00 0.00 H new ATOM 0 HH11 ARG A 24 12.311 15.898 21.445 1.00 0.00 H new ATOM 0 HH12 ARG A 24 10.626 15.454 21.741 1.00 0.00 H new ATOM 0 HH21 ARG A 24 10.553 16.554 24.993 1.00 0.00 H new ATOM 0 HH22 ARG A 24 9.681 15.808 23.650 1.00 0.00 H new ATOM 383 N THR A 25 16.926 20.865 20.049 1.00 0.00 N ATOM 384 CA THR A 25 17.205 22.199 19.496 1.00 0.00 C ATOM 385 C THR A 25 18.525 22.193 18.708 1.00 0.00 C ATOM 386 O THR A 25 19.605 22.016 19.275 1.00 0.00 O ATOM 387 CB THR A 25 17.212 23.250 20.625 1.00 0.00 C ATOM 388 OG1 THR A 25 17.553 24.510 20.108 1.00 0.00 O ATOM 389 CG2 THR A 25 18.118 22.975 21.828 1.00 0.00 C ATOM 0 H THR A 25 17.768 20.297 20.139 1.00 0.00 H new ATOM 0 HA THR A 25 16.414 22.469 18.797 1.00 0.00 H new ATOM 0 HB THR A 25 16.193 23.205 21.011 1.00 0.00 H new ATOM 0 HG1 THR A 25 17.553 25.171 20.831 1.00 0.00 H new ATOM 0 HG21 THR A 25 18.028 23.790 22.546 1.00 0.00 H new ATOM 0 HG22 THR A 25 17.820 22.040 22.302 1.00 0.00 H new ATOM 0 HG23 THR A 25 19.153 22.899 21.494 1.00 0.00 H new ATOM 397 N ASN A 26 18.461 22.357 17.382 1.00 0.00 N ATOM 398 CA ASN A 26 19.647 22.319 16.507 1.00 0.00 C ATOM 399 C ASN A 26 20.247 23.702 16.173 1.00 0.00 C ATOM 400 O ASN A 26 21.432 23.795 15.860 1.00 0.00 O ATOM 401 CB ASN A 26 19.272 21.557 15.206 1.00 0.00 C ATOM 402 CG ASN A 26 18.463 22.377 14.208 1.00 0.00 C ATOM 403 OD1 ASN A 26 17.686 23.257 14.544 1.00 0.00 O ATOM 404 ND2 ASN A 26 18.619 22.137 12.931 1.00 0.00 N ATOM 0 H ASN A 26 17.587 22.520 16.881 1.00 0.00 H new ATOM 0 HA ASN A 26 20.434 21.803 17.058 1.00 0.00 H new ATOM 0 HB2 ASN A 26 20.187 21.217 14.721 1.00 0.00 H new ATOM 0 HB3 ASN A 26 18.703 20.666 15.472 1.00 0.00 H new ATOM 0 HD21 ASN A 26 18.098 22.680 12.243 1.00 0.00 H new ATOM 0 HD22 ASN A 26 19.262 21.407 12.624 1.00 0.00 H new ATOM 411 N THR A 27 19.440 24.765 16.217 1.00 0.00 N ATOM 412 CA THR A 27 19.818 26.153 15.882 1.00 0.00 C ATOM 413 C THR A 27 19.008 27.191 16.692 1.00 0.00 C ATOM 414 O THR A 27 18.113 26.838 17.466 1.00 0.00 O ATOM 415 CB THR A 27 19.564 26.403 14.372 1.00 0.00 C ATOM 416 OG1 THR A 27 18.260 25.984 13.990 1.00 0.00 O ATOM 417 CG2 THR A 27 20.565 25.691 13.466 1.00 0.00 C ATOM 0 H THR A 27 18.463 24.686 16.498 1.00 0.00 H new ATOM 0 HA THR A 27 20.872 26.273 16.131 1.00 0.00 H new ATOM 0 HB THR A 27 19.678 27.479 14.242 1.00 0.00 H new ATOM 0 HG1 THR A 27 18.170 25.020 14.138 1.00 0.00 H new ATOM 0 HG21 THR A 27 20.331 25.908 12.424 1.00 0.00 H new ATOM 0 HG22 THR A 27 21.573 26.040 13.692 1.00 0.00 H new ATOM 0 HG23 THR A 27 20.508 24.616 13.635 1.00 0.00 H new ATOM 425 N GLY A 28 19.360 28.478 16.543 1.00 0.00 N ATOM 426 CA GLY A 28 18.651 29.610 17.177 1.00 0.00 C ATOM 427 C GLY A 28 19.309 30.206 18.436 1.00 0.00 C ATOM 428 O GLY A 28 20.099 31.139 18.334 1.00 0.00 O ATOM 0 H GLY A 28 20.154 28.769 15.973 1.00 0.00 H new ATOM 0 HA2 GLY A 28 18.544 30.404 16.438 1.00 0.00 H new ATOM 0 HA3 GLY A 28 17.646 29.281 17.439 1.00 0.00 H new ATOM 432 N SER A 29 19.035 29.619 19.603 1.00 0.00 N ATOM 433 CA SER A 29 19.623 30.040 20.895 1.00 0.00 C ATOM 434 C SER A 29 20.604 29.007 21.512 1.00 0.00 C ATOM 435 O SER A 29 20.472 27.805 21.293 1.00 0.00 O ATOM 436 CB SER A 29 18.485 30.327 21.871 1.00 0.00 C ATOM 437 OG SER A 29 17.796 31.468 21.452 1.00 0.00 O ATOM 0 H SER A 29 18.394 28.830 19.688 1.00 0.00 H new ATOM 0 HA SER A 29 20.221 30.931 20.703 1.00 0.00 H new ATOM 0 HB2 SER A 29 17.807 29.475 21.918 1.00 0.00 H new ATOM 0 HB3 SER A 29 18.881 30.475 22.876 1.00 0.00 H new ATOM 0 HG SER A 29 17.063 31.655 22.075 1.00 0.00 H new ATOM 443 N GLY A 30 21.518 29.506 22.354 1.00 0.00 N ATOM 444 CA GLY A 30 22.493 28.703 23.101 1.00 0.00 C ATOM 445 C GLY A 30 23.954 29.043 22.780 1.00 0.00 C ATOM 446 O GLY A 30 24.360 29.080 21.618 1.00 0.00 O ATOM 0 H GLY A 30 21.601 30.506 22.539 1.00 0.00 H new ATOM 0 HA2 GLY A 30 22.323 28.844 24.168 1.00 0.00 H new ATOM 0 HA3 GLY A 30 22.320 27.648 22.887 1.00 0.00 H new ATOM 450 N THR A 31 24.736 29.264 23.830 1.00 0.00 N ATOM 451 CA THR A 31 26.175 29.561 23.794 1.00 0.00 C ATOM 452 C THR A 31 26.785 29.285 25.191 1.00 0.00 C ATOM 453 O THR A 31 26.255 29.830 26.166 1.00 0.00 O ATOM 454 CB THR A 31 26.494 30.991 23.290 1.00 0.00 C ATOM 455 OG1 THR A 31 27.888 31.112 23.132 1.00 0.00 O ATOM 456 CG2 THR A 31 26.036 32.146 24.181 1.00 0.00 C ATOM 0 H THR A 31 24.371 29.241 24.782 1.00 0.00 H new ATOM 0 HA THR A 31 26.637 28.900 23.061 1.00 0.00 H new ATOM 0 HB THR A 31 25.929 31.086 22.363 1.00 0.00 H new ATOM 0 HG1 THR A 31 28.104 32.013 22.811 1.00 0.00 H new ATOM 0 HG21 THR A 31 26.317 33.094 23.721 1.00 0.00 H new ATOM 0 HG22 THR A 31 24.953 32.107 24.299 1.00 0.00 H new ATOM 0 HG23 THR A 31 26.511 32.062 25.158 1.00 0.00 H new ATOM 464 N PRO A 32 27.849 28.454 25.338 1.00 0.00 N ATOM 465 CA PRO A 32 28.436 28.099 26.640 1.00 0.00 C ATOM 466 C PRO A 32 28.917 29.258 27.535 1.00 0.00 C ATOM 467 O PRO A 32 29.146 29.034 28.718 1.00 0.00 O ATOM 468 CB PRO A 32 29.636 27.202 26.312 1.00 0.00 C ATOM 469 CG PRO A 32 29.269 26.590 24.962 1.00 0.00 C ATOM 470 CD PRO A 32 28.504 27.701 24.271 1.00 0.00 C ATOM 0 HA PRO A 32 27.645 27.635 27.229 1.00 0.00 H new ATOM 0 HB2 PRO A 32 30.561 27.775 26.254 1.00 0.00 H new ATOM 0 HB3 PRO A 32 29.783 26.436 27.073 1.00 0.00 H new ATOM 0 HG2 PRO A 32 30.155 26.301 24.397 1.00 0.00 H new ATOM 0 HG3 PRO A 32 28.659 25.694 25.079 1.00 0.00 H new ATOM 0 HD2 PRO A 32 29.175 28.340 23.696 1.00 0.00 H new ATOM 0 HD3 PRO A 32 27.772 27.296 23.572 1.00 0.00 H new HETATM 478 N NH2 A 33 29.127 30.478 27.023 1.00 0.00 N TER 481 NH2 A 33