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= 0.921 K(o=2.1,f=-2.5) USER MOD Set 1.2: A 27 THR OG1 : rot -69:sc= 1.15 USER MOD Set 2.1: A 11 LYS NZ :NH3+ 177:sc= 1.23 (180deg=0) USER MOD Set 2.2: A 14 GLN : amide:sc= 1.04 K(o=2.3,f=-3.7) USER MOD Set 3.1: A 3 ASN : amide:sc= 0.402 X(o=0.78,f=0.43) USER MOD Set 3.2: A 5 SER OG : rot 180:sc= 0 USER MOD Set 3.3: A 6 THR OG1 : rot -170:sc= 0.376 USER MOD Single : A 1 CYS N :NH3+ 148:sc= 0.0176 (180deg=0) USER MOD Single : A 2 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 X(o=0,f=-0.0037) USER MOD Single : A 18 LYS NZ :NH3+ -131:sc= 0.961 (180deg=-0.756!) USER MOD Single : A 20 GLN : amide:sc= -0.0442 K(o=-0.044,f=-1.1) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 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 0:sc= 0.546 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 43.366 29.845 26.752 1.00 0.00 N ATOM 2 CA CYS A 1 43.853 28.458 26.564 1.00 0.00 C ATOM 3 C CYS A 1 45.347 28.397 26.881 1.00 0.00 C ATOM 4 O CYS A 1 46.073 29.260 26.403 1.00 0.00 O ATOM 5 CB CYS A 1 43.593 27.962 25.125 1.00 0.00 C ATOM 6 SG CYS A 1 44.441 26.421 24.651 1.00 0.00 S ATOM 0 H1 CYS A 1 42.596 30.037 26.079 1.00 0.00 H new ATOM 0 H2 CYS A 1 43.014 29.960 27.724 1.00 0.00 H new ATOM 0 H3 CYS A 1 44.146 30.512 26.585 1.00 0.00 H new ATOM 0 HA CYS A 1 43.307 27.804 27.244 1.00 0.00 H new ATOM 0 HB2 CYS A 1 42.520 27.817 24.999 1.00 0.00 H new ATOM 0 HB3 CYS A 1 43.892 28.747 24.431 1.00 0.00 H new ATOM 11 N SER A 2 45.807 27.381 27.620 1.00 0.00 N ATOM 12 CA SER A 2 47.237 27.189 27.980 1.00 0.00 C ATOM 13 C SER A 2 47.835 25.939 27.308 1.00 0.00 C ATOM 14 O SER A 2 48.747 26.061 26.494 1.00 0.00 O ATOM 15 CB SER A 2 47.437 27.181 29.498 1.00 0.00 C ATOM 16 OG SER A 2 46.864 28.334 30.096 1.00 0.00 O ATOM 0 H SER A 2 45.198 26.654 27.995 1.00 0.00 H new ATOM 0 HA SER A 2 47.788 28.045 27.590 1.00 0.00 H new ATOM 0 HB2 SER A 2 46.985 26.285 29.923 1.00 0.00 H new ATOM 0 HB3 SER A 2 48.502 27.140 29.727 1.00 0.00 H new ATOM 0 HG SER A 2 47.004 28.304 31.065 1.00 0.00 H new ATOM 22 N ASN A 3 47.338 24.737 27.631 1.00 0.00 N ATOM 23 CA ASN A 3 47.802 23.479 27.027 1.00 0.00 C ATOM 24 C ASN A 3 46.882 23.112 25.837 1.00 0.00 C ATOM 25 O ASN A 3 45.769 22.634 26.043 1.00 0.00 O ATOM 26 CB ASN A 3 47.873 22.362 28.075 1.00 0.00 C ATOM 27 CG ASN A 3 48.495 21.109 27.471 1.00 0.00 C ATOM 28 OD1 ASN A 3 49.376 21.172 26.627 1.00 0.00 O ATOM 29 ND2 ASN A 3 48.023 19.942 27.824 1.00 0.00 N ATOM 0 H ASN A 3 46.599 24.609 28.322 1.00 0.00 H new ATOM 0 HA ASN A 3 48.815 23.608 26.645 1.00 0.00 H new ATOM 0 HB2 ASN A 3 48.463 22.693 28.930 1.00 0.00 H new ATOM 0 HB3 ASN A 3 46.873 22.137 28.445 1.00 0.00 H new ATOM 0 HD21 ASN A 3 48.390 19.092 27.395 1.00 0.00 H new ATOM 0 HD22 ASN A 3 47.287 19.881 28.528 1.00 0.00 H new ATOM 36 N LEU A 4 47.354 23.348 24.607 1.00 0.00 N ATOM 37 CA LEU A 4 46.623 23.111 23.347 1.00 0.00 C ATOM 38 C LEU A 4 45.904 21.752 23.257 1.00 0.00 C ATOM 39 O LEU A 4 44.731 21.728 22.887 1.00 0.00 O ATOM 40 CB LEU A 4 47.551 23.391 22.158 1.00 0.00 C ATOM 41 CG LEU A 4 46.851 23.420 20.790 1.00 0.00 C ATOM 42 CD1 LEU A 4 45.759 24.490 20.708 1.00 0.00 C ATOM 43 CD2 LEU A 4 47.886 23.721 19.709 1.00 0.00 C ATOM 0 H LEU A 4 48.290 23.723 24.451 1.00 0.00 H new ATOM 0 HA LEU A 4 45.793 23.817 23.320 1.00 0.00 H new ATOM 0 HB2 LEU A 4 48.045 24.349 22.318 1.00 0.00 H new ATOM 0 HB3 LEU A 4 48.331 22.630 22.136 1.00 0.00 H new ATOM 0 HG LEU A 4 46.384 22.445 20.647 1.00 0.00 H new ATOM 0 HD11 LEU A 4 45.299 24.465 19.720 1.00 0.00 H new ATOM 0 HD12 LEU A 4 45.001 24.295 21.467 1.00 0.00 H new ATOM 0 HD13 LEU A 4 46.199 25.473 20.879 1.00 0.00 H new ATOM 0 HD21 LEU A 4 47.398 23.744 18.734 1.00 0.00 H new ATOM 0 HD22 LEU A 4 48.347 24.689 19.906 1.00 0.00 H new ATOM 0 HD23 LEU A 4 48.652 22.946 19.713 1.00 0.00 H new ATOM 55 N SER A 5 46.559 20.634 23.600 1.00 0.00 N ATOM 56 CA SER A 5 45.931 19.300 23.554 1.00 0.00 C ATOM 57 C SER A 5 44.717 19.232 24.492 1.00 0.00 C ATOM 58 O SER A 5 43.654 18.765 24.091 1.00 0.00 O ATOM 59 CB SER A 5 46.942 18.190 23.873 1.00 0.00 C ATOM 60 OG SER A 5 47.612 18.439 25.085 1.00 0.00 O ATOM 0 H SER A 5 47.529 20.625 23.914 1.00 0.00 H new ATOM 0 HA SER A 5 45.579 19.136 22.536 1.00 0.00 H new ATOM 0 HB2 SER A 5 46.426 17.232 23.931 1.00 0.00 H new ATOM 0 HB3 SER A 5 47.668 18.113 23.063 1.00 0.00 H new ATOM 0 HG SER A 5 48.248 17.715 25.262 1.00 0.00 H new ATOM 66 N THR A 6 44.835 19.748 25.724 1.00 0.00 N ATOM 67 CA THR A 6 43.724 19.799 26.690 1.00 0.00 C ATOM 68 C THR A 6 42.607 20.698 26.161 1.00 0.00 C ATOM 69 O THR A 6 41.438 20.369 26.309 1.00 0.00 O ATOM 70 CB THR A 6 44.180 20.270 28.082 1.00 0.00 C ATOM 71 OG1 THR A 6 45.277 19.499 28.511 1.00 0.00 O ATOM 72 CG2 THR A 6 43.097 20.103 29.143 1.00 0.00 C ATOM 0 H THR A 6 45.705 20.143 26.081 1.00 0.00 H new ATOM 0 HA THR A 6 43.346 18.783 26.805 1.00 0.00 H new ATOM 0 HB THR A 6 44.429 21.326 27.977 1.00 0.00 H new ATOM 0 HG1 THR A 6 45.464 19.692 29.454 1.00 0.00 H new ATOM 0 HG21 THR A 6 43.473 20.451 30.105 1.00 0.00 H new ATOM 0 HG22 THR A 6 42.220 20.687 28.863 1.00 0.00 H new ATOM 0 HG23 THR A 6 42.822 19.051 29.220 1.00 0.00 H new ATOM 80 N CYS A 7 42.932 21.819 25.508 1.00 0.00 N ATOM 81 CA CYS A 7 41.940 22.732 24.909 1.00 0.00 C ATOM 82 C CYS A 7 41.159 22.005 23.788 1.00 0.00 C ATOM 83 O CYS A 7 39.940 22.126 23.706 1.00 0.00 O ATOM 84 CB CYS A 7 42.603 24.010 24.424 1.00 0.00 C ATOM 85 SG CYS A 7 43.515 24.941 25.691 1.00 0.00 S ATOM 0 H CYS A 7 43.896 22.124 25.377 1.00 0.00 H new ATOM 0 HA CYS A 7 41.218 23.028 25.671 1.00 0.00 H new ATOM 0 HB2 CYS A 7 43.290 23.759 23.616 1.00 0.00 H new ATOM 0 HB3 CYS A 7 41.837 24.659 24.001 1.00 0.00 H new ATOM 90 N VAL A 8 41.845 21.221 22.951 1.00 0.00 N ATOM 91 CA VAL A 8 41.251 20.415 21.837 1.00 0.00 C ATOM 92 C VAL A 8 40.305 19.352 22.463 1.00 0.00 C ATOM 93 O VAL A 8 39.168 19.238 22.015 1.00 0.00 O ATOM 94 CB VAL A 8 42.322 19.785 20.961 1.00 0.00 C ATOM 95 CG1 VAL A 8 41.789 18.674 20.040 1.00 0.00 C ATOM 96 CG2 VAL A 8 42.942 20.861 20.057 1.00 0.00 C ATOM 0 H VAL A 8 42.857 21.114 23.017 1.00 0.00 H new ATOM 0 HA VAL A 8 40.679 21.065 21.175 1.00 0.00 H new ATOM 0 HB VAL A 8 43.047 19.345 21.646 1.00 0.00 H new ATOM 0 HG11 VAL A 8 42.608 18.271 19.445 1.00 0.00 H new ATOM 0 HG12 VAL A 8 41.353 17.878 20.644 1.00 0.00 H new ATOM 0 HG13 VAL A 8 41.027 19.085 19.378 1.00 0.00 H new ATOM 0 HG21 VAL A 8 43.710 20.410 19.429 1.00 0.00 H new ATOM 0 HG22 VAL A 8 42.167 21.297 19.426 1.00 0.00 H new ATOM 0 HG23 VAL A 8 43.389 21.641 20.674 1.00 0.00 H new ATOM 106 N LEU A 9 40.761 18.625 23.499 1.00 0.00 N ATOM 107 CA LEU A 9 39.947 17.601 24.173 1.00 0.00 C ATOM 108 C LEU A 9 38.723 18.308 24.837 1.00 0.00 C ATOM 109 O LEU A 9 37.612 17.794 24.721 1.00 0.00 O ATOM 110 CB LEU A 9 40.803 16.839 25.201 1.00 0.00 C ATOM 111 CG LEU A 9 41.814 15.887 24.528 1.00 0.00 C ATOM 112 CD1 LEU A 9 42.835 15.397 25.552 1.00 0.00 C ATOM 113 CD2 LEU A 9 41.134 14.660 23.918 1.00 0.00 C ATOM 0 H LEU A 9 41.697 18.731 23.889 1.00 0.00 H new ATOM 0 HA LEU A 9 39.580 16.865 23.458 1.00 0.00 H new ATOM 0 HB2 LEU A 9 41.340 17.554 25.825 1.00 0.00 H new ATOM 0 HB3 LEU A 9 40.151 16.266 25.861 1.00 0.00 H new ATOM 0 HG LEU A 9 42.298 16.455 23.733 1.00 0.00 H new ATOM 0 HD11 LEU A 9 43.544 14.726 25.067 1.00 0.00 H new ATOM 0 HD12 LEU A 9 43.370 16.250 25.969 1.00 0.00 H new ATOM 0 HD13 LEU A 9 42.321 14.865 26.352 1.00 0.00 H new ATOM 0 HD21 LEU A 9 41.885 14.020 23.456 1.00 0.00 H new ATOM 0 HD22 LEU A 9 40.615 14.105 24.700 1.00 0.00 H new ATOM 0 HD23 LEU A 9 40.416 14.980 23.163 1.00 0.00 H new ATOM 125 N GLY A 10 38.909 19.510 25.390 1.00 0.00 N ATOM 126 CA GLY A 10 37.839 20.310 26.001 1.00 0.00 C ATOM 127 C GLY A 10 36.786 20.648 24.939 1.00 0.00 C ATOM 128 O GLY A 10 35.589 20.564 25.199 1.00 0.00 O ATOM 0 H GLY A 10 39.822 19.964 25.427 1.00 0.00 H new ATOM 0 HA2 GLY A 10 37.380 19.758 26.821 1.00 0.00 H new ATOM 0 HA3 GLY A 10 38.251 21.226 26.425 1.00 0.00 H new ATOM 132 N LYS A 11 37.235 20.965 23.705 1.00 0.00 N ATOM 133 CA LYS A 11 36.349 21.270 22.559 1.00 0.00 C ATOM 134 C LYS A 11 35.588 19.999 22.190 1.00 0.00 C ATOM 135 O LYS A 11 34.384 20.080 21.990 1.00 0.00 O ATOM 136 CB LYS A 11 37.134 21.847 21.370 1.00 0.00 C ATOM 137 CG LYS A 11 36.883 23.346 21.180 1.00 0.00 C ATOM 138 CD LYS A 11 35.443 23.654 20.749 1.00 0.00 C ATOM 139 CE LYS A 11 35.260 25.146 20.442 1.00 0.00 C ATOM 140 NZ LYS A 11 33.832 25.434 20.171 1.00 0.00 N ATOM 0 H LYS A 11 38.227 21.017 23.474 1.00 0.00 H new ATOM 0 HA LYS A 11 35.636 22.045 22.841 1.00 0.00 H new ATOM 0 HB2 LYS A 11 38.199 21.676 21.524 1.00 0.00 H new ATOM 0 HB3 LYS A 11 36.854 21.316 20.460 1.00 0.00 H new ATOM 0 HG2 LYS A 11 37.098 23.868 22.113 1.00 0.00 H new ATOM 0 HG3 LYS A 11 37.573 23.734 20.431 1.00 0.00 H new ATOM 0 HD2 LYS A 11 35.191 23.065 19.867 1.00 0.00 H new ATOM 0 HD3 LYS A 11 34.753 23.356 21.538 1.00 0.00 H new ATOM 0 HE2 LYS A 11 35.607 25.745 21.284 1.00 0.00 H new ATOM 0 HE3 LYS A 11 35.866 25.426 19.580 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 33.707 26.454 20.014 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 33.528 24.914 19.324 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 33.257 25.136 20.985 1.00 0.00 H new ATOM 154 N LEU A 12 36.242 18.833 22.126 1.00 0.00 N ATOM 155 CA LEU A 12 35.583 17.553 21.825 1.00 0.00 C ATOM 156 C LEU A 12 34.515 17.277 22.913 1.00 0.00 C ATOM 157 O LEU A 12 33.375 16.945 22.548 1.00 0.00 O ATOM 158 CB LEU A 12 36.629 16.428 21.730 1.00 0.00 C ATOM 159 CG LEU A 12 37.433 16.487 20.417 1.00 0.00 C ATOM 160 CD1 LEU A 12 38.756 15.726 20.560 1.00 0.00 C ATOM 161 CD2 LEU A 12 36.652 15.861 19.254 1.00 0.00 C ATOM 0 H LEU A 12 37.247 18.749 22.282 1.00 0.00 H new ATOM 0 HA LEU A 12 35.082 17.597 20.858 1.00 0.00 H new ATOM 0 HB2 LEU A 12 37.313 16.498 22.576 1.00 0.00 H new ATOM 0 HB3 LEU A 12 36.129 15.462 21.804 1.00 0.00 H new ATOM 0 HG LEU A 12 37.620 17.540 20.208 1.00 0.00 H new ATOM 0 HD11 LEU A 12 39.309 15.779 19.622 1.00 0.00 H new ATOM 0 HD12 LEU A 12 39.349 16.174 21.357 1.00 0.00 H new ATOM 0 HD13 LEU A 12 38.552 14.683 20.802 1.00 0.00 H new ATOM 0 HD21 LEU A 12 37.247 15.919 18.343 1.00 0.00 H new ATOM 0 HD22 LEU A 12 36.436 14.817 19.481 1.00 0.00 H new ATOM 0 HD23 LEU A 12 35.716 16.402 19.111 1.00 0.00 H new ATOM 173 N SER A 13 34.809 17.515 24.194 1.00 0.00 N ATOM 174 CA SER A 13 33.840 17.367 25.285 1.00 0.00 C ATOM 175 C SER A 13 32.696 18.373 25.139 1.00 0.00 C ATOM 176 O SER A 13 31.554 18.029 25.432 1.00 0.00 O ATOM 177 CB SER A 13 34.512 17.559 26.663 1.00 0.00 C ATOM 178 OG SER A 13 35.216 16.386 27.038 1.00 0.00 O ATOM 0 H SER A 13 35.732 17.818 24.506 1.00 0.00 H new ATOM 0 HA SER A 13 33.441 16.355 25.225 1.00 0.00 H new ATOM 0 HB2 SER A 13 35.197 18.406 26.626 1.00 0.00 H new ATOM 0 HB3 SER A 13 33.757 17.793 27.413 1.00 0.00 H new ATOM 0 HG SER A 13 35.638 16.523 27.912 1.00 0.00 H new ATOM 184 N GLN A 14 32.953 19.593 24.613 1.00 0.00 N ATOM 185 CA GLN A 14 31.930 20.604 24.353 1.00 0.00 C ATOM 186 C GLN A 14 30.966 20.122 23.278 1.00 0.00 C ATOM 187 O GLN A 14 29.749 20.211 23.470 1.00 0.00 O ATOM 188 CB GLN A 14 32.619 21.940 23.987 1.00 0.00 C ATOM 189 CG GLN A 14 31.688 23.155 24.083 1.00 0.00 C ATOM 190 CD GLN A 14 32.437 24.445 23.757 1.00 0.00 C ATOM 191 OE1 GLN A 14 32.585 24.834 22.605 1.00 0.00 O ATOM 192 NE2 GLN A 14 32.941 25.162 24.739 1.00 0.00 N ATOM 0 H GLN A 14 33.893 19.896 24.358 1.00 0.00 H new ATOM 0 HA GLN A 14 31.331 20.773 25.248 1.00 0.00 H new ATOM 0 HB2 GLN A 14 33.472 22.093 24.648 1.00 0.00 H new ATOM 0 HB3 GLN A 14 33.011 21.872 22.972 1.00 0.00 H new ATOM 0 HG2 GLN A 14 30.852 23.032 23.395 1.00 0.00 H new ATOM 0 HG3 GLN A 14 31.268 23.218 25.087 1.00 0.00 H new ATOM 0 HE21 GLN A 14 32.828 24.855 25.705 1.00 0.00 H new ATOM 0 HE22 GLN A 14 33.444 26.025 24.534 1.00 0.00 H new ATOM 201 N GLU A 15 31.466 19.560 22.178 1.00 0.00 N ATOM 202 CA GLU A 15 30.626 18.975 21.104 1.00 0.00 C ATOM 203 C GLU A 15 29.840 17.777 21.647 1.00 0.00 C ATOM 204 O GLU A 15 28.660 17.636 21.353 1.00 0.00 O ATOM 205 CB GLU A 15 31.451 18.614 19.877 1.00 0.00 C ATOM 206 CG GLU A 15 32.256 19.764 19.237 1.00 0.00 C ATOM 207 CD GLU A 15 31.427 21.039 19.027 1.00 0.00 C ATOM 208 OE1 GLU A 15 30.332 20.943 18.427 1.00 0.00 O ATOM 209 OE2 GLU A 15 31.816 22.142 19.483 1.00 0.00 O ATOM 0 H GLU A 15 32.467 19.492 21.995 1.00 0.00 H new ATOM 0 HA GLU A 15 29.909 19.728 20.776 1.00 0.00 H new ATOM 0 HB2 GLU A 15 32.146 17.821 20.152 1.00 0.00 H new ATOM 0 HB3 GLU A 15 30.781 18.203 19.122 1.00 0.00 H new ATOM 0 HG2 GLU A 15 33.113 19.996 19.870 1.00 0.00 H new ATOM 0 HG3 GLU A 15 32.650 19.432 18.276 1.00 0.00 H new ATOM 216 N LEU A 16 30.455 16.935 22.512 1.00 0.00 N ATOM 217 CA LEU A 16 29.794 15.794 23.128 1.00 0.00 C ATOM 218 C LEU A 16 28.691 16.277 24.104 1.00 0.00 C ATOM 219 O LEU A 16 27.607 15.686 24.119 1.00 0.00 O ATOM 220 CB LEU A 16 30.836 14.907 23.838 1.00 0.00 C ATOM 221 CG LEU A 16 31.633 14.031 22.852 1.00 0.00 C ATOM 222 CD1 LEU A 16 32.929 13.532 23.500 1.00 0.00 C ATOM 223 CD2 LEU A 16 30.822 12.802 22.420 1.00 0.00 C ATOM 0 H LEU A 16 31.429 17.042 22.794 1.00 0.00 H new ATOM 0 HA LEU A 16 29.311 15.193 22.358 1.00 0.00 H new ATOM 0 HB2 LEU A 16 31.526 15.539 24.397 1.00 0.00 H new ATOM 0 HB3 LEU A 16 30.331 14.267 24.562 1.00 0.00 H new ATOM 0 HG LEU A 16 31.855 14.651 21.984 1.00 0.00 H new ATOM 0 HD11 LEU A 16 33.478 12.915 22.788 1.00 0.00 H new ATOM 0 HD12 LEU A 16 33.543 14.385 23.790 1.00 0.00 H new ATOM 0 HD13 LEU A 16 32.690 12.940 24.384 1.00 0.00 H new ATOM 0 HD21 LEU A 16 31.411 12.204 21.725 1.00 0.00 H new ATOM 0 HD22 LEU A 16 30.576 12.202 23.296 1.00 0.00 H new ATOM 0 HD23 LEU A 16 29.903 13.126 21.932 1.00 0.00 H new ATOM 235 N HIS A 17 28.882 17.401 24.811 1.00 0.00 N ATOM 236 CA HIS A 17 27.863 17.992 25.694 1.00 0.00 C ATOM 237 C HIS A 17 26.694 18.467 24.845 1.00 0.00 C ATOM 238 O HIS A 17 25.542 18.211 25.183 1.00 0.00 O ATOM 239 CB HIS A 17 28.493 19.123 26.529 1.00 0.00 C ATOM 240 CG HIS A 17 27.601 19.633 27.641 1.00 0.00 C ATOM 241 ND1 HIS A 17 26.551 20.524 27.525 1.00 0.00 N ATOM 242 CD2 HIS A 17 27.725 19.321 28.974 1.00 0.00 C ATOM 243 CE1 HIS A 17 26.066 20.743 28.760 1.00 0.00 C ATOM 244 NE2 HIS A 17 26.762 20.057 29.680 1.00 0.00 N ATOM 0 H HIS A 17 29.754 17.930 24.786 1.00 0.00 H new ATOM 0 HA HIS A 17 27.482 17.253 26.399 1.00 0.00 H new ATOM 0 HB2 HIS A 17 29.428 18.765 26.961 1.00 0.00 H new ATOM 0 HB3 HIS A 17 28.744 19.953 25.868 1.00 0.00 H new ATOM 0 HD2 HIS A 17 28.438 18.631 29.402 1.00 0.00 H new ATOM 0 HE1 HIS A 17 25.227 21.386 28.982 1.00 0.00 H new ATOM 0 HE2 HIS A 17 26.619 20.069 30.690 1.00 0.00 H new ATOM 252 N LYS A 18 26.944 19.113 23.675 1.00 0.00 N ATOM 253 CA LYS A 18 25.874 19.549 22.760 1.00 0.00 C ATOM 254 C LYS A 18 25.062 18.322 22.334 1.00 0.00 C ATOM 255 O LYS A 18 23.839 18.387 22.315 1.00 0.00 O ATOM 256 CB LYS A 18 26.415 20.226 21.493 1.00 0.00 C ATOM 257 CG LYS A 18 27.094 21.589 21.674 1.00 0.00 C ATOM 258 CD LYS A 18 27.688 22.015 20.321 1.00 0.00 C ATOM 259 CE LYS A 18 28.599 23.236 20.433 1.00 0.00 C ATOM 260 NZ LYS A 18 29.387 23.411 19.193 1.00 0.00 N ATOM 0 H LYS A 18 27.884 19.340 23.349 1.00 0.00 H new ATOM 0 HA LYS A 18 25.265 20.277 23.296 1.00 0.00 H new ATOM 0 HB2 LYS A 18 27.130 19.549 21.025 1.00 0.00 H new ATOM 0 HB3 LYS A 18 25.588 20.349 20.794 1.00 0.00 H new ATOM 0 HG2 LYS A 18 26.374 22.329 22.022 1.00 0.00 H new ATOM 0 HG3 LYS A 18 27.877 21.526 22.430 1.00 0.00 H new ATOM 0 HD2 LYS A 18 28.253 21.183 19.899 1.00 0.00 H new ATOM 0 HD3 LYS A 18 26.877 22.235 19.626 1.00 0.00 H new ATOM 0 HE2 LYS A 18 28.000 24.128 20.619 1.00 0.00 H new ATOM 0 HE3 LYS A 18 29.270 23.119 21.284 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 30.389 23.547 19.435 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 29.286 22.566 18.596 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 29.040 24.244 18.676 1.00 0.00 H new ATOM 274 N LEU A 19 25.730 17.205 22.008 1.00 0.00 N ATOM 275 CA LEU A 19 25.097 15.936 21.620 1.00 0.00 C ATOM 276 C LEU A 19 24.150 15.379 22.719 1.00 0.00 C ATOM 277 O LEU A 19 23.225 14.647 22.369 1.00 0.00 O ATOM 278 CB LEU A 19 26.151 14.911 21.161 1.00 0.00 C ATOM 279 CG LEU A 19 26.754 15.220 19.776 1.00 0.00 C ATOM 280 CD1 LEU A 19 28.014 14.384 19.540 1.00 0.00 C ATOM 281 CD2 LEU A 19 25.781 14.902 18.637 1.00 0.00 C ATOM 0 H LEU A 19 26.749 17.158 22.007 1.00 0.00 H new ATOM 0 HA LEU A 19 24.454 16.141 20.764 1.00 0.00 H new ATOM 0 HB2 LEU A 19 26.954 14.874 21.897 1.00 0.00 H new ATOM 0 HB3 LEU A 19 25.696 13.921 21.137 1.00 0.00 H new ATOM 0 HG LEU A 19 26.981 16.286 19.776 1.00 0.00 H new ATOM 0 HD11 LEU A 19 28.426 14.616 18.558 1.00 0.00 H new ATOM 0 HD12 LEU A 19 28.753 14.616 20.307 1.00 0.00 H new ATOM 0 HD13 LEU A 19 27.762 13.325 19.587 1.00 0.00 H new ATOM 0 HD21 LEU A 19 26.250 15.136 17.681 1.00 0.00 H new ATOM 0 HD22 LEU A 19 25.522 13.844 18.665 1.00 0.00 H new ATOM 0 HD23 LEU A 19 24.877 15.500 18.753 1.00 0.00 H new ATOM 293 N GLN A 20 24.321 15.741 23.999 1.00 0.00 N ATOM 294 CA GLN A 20 23.428 15.306 25.083 1.00 0.00 C ATOM 295 C GLN A 20 22.075 16.038 25.021 1.00 0.00 C ATOM 296 O GLN A 20 21.043 15.428 25.299 1.00 0.00 O ATOM 297 CB GLN A 20 24.044 15.552 26.475 1.00 0.00 C ATOM 298 CG GLN A 20 25.340 14.779 26.766 1.00 0.00 C ATOM 299 CD GLN A 20 25.925 15.142 28.134 1.00 0.00 C ATOM 300 OE1 GLN A 20 26.306 16.271 28.380 1.00 0.00 O ATOM 301 NE2 GLN A 20 26.032 14.212 29.060 1.00 0.00 N ATOM 0 H GLN A 20 25.082 16.344 24.312 1.00 0.00 H new ATOM 0 HA GLN A 20 23.281 14.236 24.939 1.00 0.00 H new ATOM 0 HB2 GLN A 20 24.245 16.618 26.582 1.00 0.00 H new ATOM 0 HB3 GLN A 20 23.306 15.289 27.232 1.00 0.00 H new ATOM 0 HG2 GLN A 20 25.140 13.708 26.729 1.00 0.00 H new ATOM 0 HG3 GLN A 20 26.073 14.994 25.989 1.00 0.00 H new ATOM 0 HE21 GLN A 20 25.716 13.261 28.867 1.00 0.00 H new ATOM 0 HE22 GLN A 20 26.430 14.442 29.970 1.00 0.00 H new ATOM 310 N THR A 21 22.056 17.329 24.655 1.00 0.00 N ATOM 311 CA THR A 21 20.821 18.140 24.566 1.00 0.00 C ATOM 312 C THR A 21 20.214 18.193 23.164 1.00 0.00 C ATOM 313 O THR A 21 19.003 18.390 23.041 1.00 0.00 O ATOM 314 CB THR A 21 21.047 19.579 25.051 1.00 0.00 C ATOM 315 OG1 THR A 21 22.037 20.232 24.291 1.00 0.00 O ATOM 316 CG2 THR A 21 21.484 19.617 26.518 1.00 0.00 C ATOM 0 H THR A 21 22.900 17.847 24.410 1.00 0.00 H new ATOM 0 HA THR A 21 20.115 17.628 25.220 1.00 0.00 H new ATOM 0 HB THR A 21 20.091 20.089 24.934 1.00 0.00 H new ATOM 0 HG1 THR A 21 22.155 21.146 24.624 1.00 0.00 H new ATOM 0 HG21 THR A 21 21.634 20.652 26.826 1.00 0.00 H new ATOM 0 HG22 THR A 21 20.713 19.162 27.139 1.00 0.00 H new ATOM 0 HG23 THR A 21 22.416 19.065 26.634 1.00 0.00 H new ATOM 324 N TYR A 22 21.024 17.947 22.130 1.00 0.00 N ATOM 325 CA TYR A 22 20.683 17.883 20.698 1.00 0.00 C ATOM 326 C TYR A 22 19.304 17.272 20.373 1.00 0.00 C ATOM 327 O TYR A 22 18.562 17.888 19.609 1.00 0.00 O ATOM 328 CB TYR A 22 21.809 17.131 19.946 1.00 0.00 C ATOM 329 CG TYR A 22 22.256 17.648 18.591 1.00 0.00 C ATOM 330 CD1 TYR A 22 21.449 17.446 17.455 1.00 0.00 C ATOM 331 CD2 TYR A 22 23.556 18.176 18.446 1.00 0.00 C ATOM 332 CE1 TYR A 22 21.952 17.746 16.174 1.00 0.00 C ATOM 333 CE2 TYR A 22 24.061 18.479 17.167 1.00 0.00 C ATOM 334 CZ TYR A 22 23.261 18.255 16.024 1.00 0.00 C ATOM 335 OH TYR A 22 23.753 18.498 14.780 1.00 0.00 O ATOM 0 H TYR A 22 22.018 17.773 22.281 1.00 0.00 H new ATOM 0 HA TYR A 22 20.603 18.916 20.358 1.00 0.00 H new ATOM 0 HB2 TYR A 22 22.684 17.111 20.596 1.00 0.00 H new ATOM 0 HB3 TYR A 22 21.486 16.098 19.815 1.00 0.00 H new ATOM 0 HD1 TYR A 22 20.446 17.062 17.566 1.00 0.00 H new ATOM 0 HD2 TYR A 22 24.167 18.349 19.320 1.00 0.00 H new ATOM 0 HE1 TYR A 22 21.334 17.586 15.303 1.00 0.00 H new ATOM 0 HE2 TYR A 22 25.057 18.882 17.060 1.00 0.00 H new ATOM 0 HH TYR A 22 24.666 18.847 14.852 1.00 0.00 H new ATOM 345 N PRO A 23 18.917 16.094 20.921 1.00 0.00 N ATOM 346 CA PRO A 23 17.620 15.458 20.643 1.00 0.00 C ATOM 347 C PRO A 23 16.383 16.237 21.119 1.00 0.00 C ATOM 348 O PRO A 23 15.269 15.878 20.751 1.00 0.00 O ATOM 349 CB PRO A 23 17.691 14.081 21.321 1.00 0.00 C ATOM 350 CG PRO A 23 19.181 13.822 21.530 1.00 0.00 C ATOM 351 CD PRO A 23 19.698 15.227 21.794 1.00 0.00 C ATOM 0 HA PRO A 23 17.478 15.409 19.563 1.00 0.00 H new ATOM 0 HB2 PRO A 23 17.153 14.079 22.269 1.00 0.00 H new ATOM 0 HB3 PRO A 23 17.240 13.310 20.697 1.00 0.00 H new ATOM 0 HG2 PRO A 23 19.367 13.152 22.369 1.00 0.00 H new ATOM 0 HG3 PRO A 23 19.646 13.372 20.653 1.00 0.00 H new ATOM 0 HD2 PRO A 23 19.569 15.503 22.840 1.00 0.00 H new ATOM 0 HD3 PRO A 23 20.763 15.302 21.573 1.00 0.00 H new ATOM 359 N ARG A 24 16.542 17.275 21.962 1.00 0.00 N ATOM 360 CA ARG A 24 15.443 18.074 22.533 1.00 0.00 C ATOM 361 C ARG A 24 15.592 19.584 22.295 1.00 0.00 C ATOM 362 O ARG A 24 14.583 20.300 22.262 1.00 0.00 O ATOM 363 CB ARG A 24 15.264 17.696 23.995 1.00 0.00 C ATOM 364 CG ARG A 24 13.892 18.097 24.547 1.00 0.00 C ATOM 365 CD ARG A 24 13.509 17.279 25.794 1.00 0.00 C ATOM 366 NE ARG A 24 12.081 17.474 26.123 1.00 0.00 N ATOM 367 CZ ARG A 24 11.063 16.679 25.830 1.00 0.00 C ATOM 368 NH1 ARG A 24 11.229 15.479 25.338 1.00 0.00 N ATOM 369 NH2 ARG A 24 9.837 17.076 26.024 1.00 0.00 N ATOM 0 H ARG A 24 17.462 17.588 22.272 1.00 0.00 H new ATOM 0 HA ARG A 24 14.523 17.830 22.001 1.00 0.00 H new ATOM 0 HB2 ARG A 24 15.395 16.620 24.106 1.00 0.00 H new ATOM 0 HB3 ARG A 24 16.043 18.175 24.588 1.00 0.00 H new ATOM 0 HG2 ARG A 24 13.898 19.158 24.797 1.00 0.00 H new ATOM 0 HG3 ARG A 24 13.136 17.956 23.775 1.00 0.00 H new ATOM 0 HD2 ARG A 24 13.706 16.222 25.617 1.00 0.00 H new ATOM 0 HD3 ARG A 24 14.128 17.582 26.639 1.00 0.00 H new ATOM 0 HE ARG A 24 11.852 18.324 26.638 1.00 0.00 H new ATOM 0 HH11 ARG A 24 12.170 15.124 25.166 1.00 0.00 H new ATOM 0 HH12 ARG A 24 10.418 14.898 25.126 1.00 0.00 H new ATOM 0 HH21 ARG A 24 9.656 18.005 26.404 1.00 0.00 H new ATOM 0 HH22 ARG A 24 9.059 16.458 25.796 1.00 0.00 H new ATOM 383 N THR A 25 16.827 20.073 22.098 1.00 0.00 N ATOM 384 CA THR A 25 17.178 21.476 21.810 1.00 0.00 C ATOM 385 C THR A 25 18.560 21.549 21.154 1.00 0.00 C ATOM 386 O THR A 25 19.550 21.056 21.685 1.00 0.00 O ATOM 387 CB THR A 25 17.061 22.370 23.050 1.00 0.00 C ATOM 388 OG1 THR A 25 17.384 23.700 22.691 1.00 0.00 O ATOM 389 CG2 THR A 25 17.942 21.979 24.236 1.00 0.00 C ATOM 0 H THR A 25 17.650 19.472 22.137 1.00 0.00 H new ATOM 0 HA THR A 25 16.452 21.872 21.099 1.00 0.00 H new ATOM 0 HB THR A 25 16.031 22.252 23.385 1.00 0.00 H new ATOM 0 HG1 THR A 25 17.310 24.279 23.478 1.00 0.00 H new ATOM 0 HG21 THR A 25 17.779 22.678 25.056 1.00 0.00 H new ATOM 0 HG22 THR A 25 17.687 20.971 24.562 1.00 0.00 H new ATOM 0 HG23 THR A 25 18.990 22.009 23.937 1.00 0.00 H new ATOM 397 N ASN A 26 18.627 22.129 19.948 1.00 0.00 N ATOM 398 CA ASN A 26 19.859 22.326 19.182 1.00 0.00 C ATOM 399 C ASN A 26 20.274 23.811 19.022 1.00 0.00 C ATOM 400 O ASN A 26 21.465 24.121 18.912 1.00 0.00 O ATOM 401 CB ASN A 26 19.699 21.618 17.816 1.00 0.00 C ATOM 402 CG ASN A 26 18.529 22.137 16.985 1.00 0.00 C ATOM 403 OD1 ASN A 26 18.463 23.297 16.605 1.00 0.00 O ATOM 404 ND2 ASN A 26 17.546 21.316 16.714 1.00 0.00 N ATOM 0 H ASN A 26 17.800 22.483 19.467 1.00 0.00 H new ATOM 0 HA ASN A 26 20.681 21.882 19.744 1.00 0.00 H new ATOM 0 HB2 ASN A 26 20.620 21.739 17.245 1.00 0.00 H new ATOM 0 HB3 ASN A 26 19.566 20.549 17.985 1.00 0.00 H new ATOM 0 HD21 ASN A 26 16.735 21.646 16.191 1.00 0.00 H new ATOM 0 HD22 ASN A 26 17.591 20.346 17.026 1.00 0.00 H new ATOM 411 N THR A 27 19.299 24.727 19.045 1.00 0.00 N ATOM 412 CA THR A 27 19.447 26.184 18.903 1.00 0.00 C ATOM 413 C THR A 27 18.407 26.911 19.763 1.00 0.00 C ATOM 414 O THR A 27 17.424 26.301 20.188 1.00 0.00 O ATOM 415 CB THR A 27 19.284 26.607 17.429 1.00 0.00 C ATOM 416 OG1 THR A 27 18.120 26.054 16.852 1.00 0.00 O ATOM 417 CG2 THR A 27 20.466 26.218 16.537 1.00 0.00 C ATOM 0 H THR A 27 18.324 24.456 19.171 1.00 0.00 H new ATOM 0 HA THR A 27 20.447 26.457 19.240 1.00 0.00 H new ATOM 0 HB THR A 27 19.221 27.694 17.471 1.00 0.00 H new ATOM 0 HG1 THR A 27 18.230 25.085 16.759 1.00 0.00 H new ATOM 0 HG21 THR A 27 20.276 26.550 15.516 1.00 0.00 H new ATOM 0 HG22 THR A 27 21.374 26.692 16.909 1.00 0.00 H new ATOM 0 HG23 THR A 27 20.590 25.135 16.549 1.00 0.00 H new ATOM 425 N GLY A 28 18.608 28.211 20.014 1.00 0.00 N ATOM 426 CA GLY A 28 17.665 29.027 20.789 1.00 0.00 C ATOM 427 C GLY A 28 18.255 30.290 21.434 1.00 0.00 C ATOM 428 O GLY A 28 17.545 31.285 21.560 1.00 0.00 O ATOM 0 H GLY A 28 19.426 28.725 19.687 1.00 0.00 H new ATOM 0 HA2 GLY A 28 16.846 29.324 20.134 1.00 0.00 H new ATOM 0 HA3 GLY A 28 17.236 28.406 21.575 1.00 0.00 H new ATOM 432 N SER A 29 19.520 30.295 21.841 1.00 0.00 N ATOM 433 CA SER A 29 20.178 31.465 22.435 1.00 0.00 C ATOM 434 C SER A 29 21.705 31.324 22.357 1.00 0.00 C ATOM 435 O SER A 29 22.229 30.264 22.659 1.00 0.00 O ATOM 436 CB SER A 29 19.805 31.606 23.932 1.00 0.00 C ATOM 437 OG SER A 29 18.408 31.787 24.116 1.00 0.00 O ATOM 0 H SER A 29 20.129 29.480 21.769 1.00 0.00 H new ATOM 0 HA SER A 29 19.844 32.339 21.876 1.00 0.00 H new ATOM 0 HB2 SER A 29 20.130 30.717 24.472 1.00 0.00 H new ATOM 0 HB3 SER A 29 20.340 32.453 24.361 1.00 0.00 H new ATOM 0 HG SER A 29 17.960 31.782 23.244 1.00 0.00 H new ATOM 443 N GLY A 30 22.429 32.388 21.980 1.00 0.00 N ATOM 444 CA GLY A 30 23.897 32.401 21.888 1.00 0.00 C ATOM 445 C GLY A 30 24.468 32.814 20.535 1.00 0.00 C ATOM 446 O GLY A 30 24.089 33.845 19.998 1.00 0.00 O ATOM 0 H GLY A 30 22.004 33.280 21.726 1.00 0.00 H new ATOM 0 HA2 GLY A 30 24.285 33.079 22.648 1.00 0.00 H new ATOM 0 HA3 GLY A 30 24.267 31.405 22.130 1.00 0.00 H new ATOM 450 N THR A 31 25.379 31.997 19.990 1.00 0.00 N ATOM 451 CA THR A 31 26.079 32.219 18.711 1.00 0.00 C ATOM 452 C THR A 31 25.749 31.076 17.711 1.00 0.00 C ATOM 453 O THR A 31 26.194 29.949 17.920 1.00 0.00 O ATOM 454 CB THR A 31 27.593 32.478 18.951 1.00 0.00 C ATOM 455 OG1 THR A 31 28.244 32.653 17.723 1.00 0.00 O ATOM 456 CG2 THR A 31 28.342 31.415 19.740 1.00 0.00 C ATOM 0 H THR A 31 25.662 31.128 20.443 1.00 0.00 H new ATOM 0 HA THR A 31 25.716 33.129 18.233 1.00 0.00 H new ATOM 0 HB THR A 31 27.613 33.374 19.571 1.00 0.00 H new ATOM 0 HG1 THR A 31 29.197 32.817 17.879 1.00 0.00 H new ATOM 0 HG21 THR A 31 29.387 31.707 19.842 1.00 0.00 H new ATOM 0 HG22 THR A 31 27.895 31.314 20.729 1.00 0.00 H new ATOM 0 HG23 THR A 31 28.281 30.462 19.215 1.00 0.00 H new ATOM 464 N PRO A 32 25.044 31.339 16.582 1.00 0.00 N ATOM 465 CA PRO A 32 24.689 30.327 15.573 1.00 0.00 C ATOM 466 C PRO A 32 25.806 29.483 14.927 1.00 0.00 C ATOM 467 O PRO A 32 25.495 28.391 14.448 1.00 0.00 O ATOM 468 CB PRO A 32 24.012 31.116 14.461 1.00 0.00 C ATOM 469 CG PRO A 32 23.457 32.366 15.137 1.00 0.00 C ATOM 470 CD PRO A 32 24.513 32.648 16.203 1.00 0.00 C ATOM 0 HA PRO A 32 24.097 29.579 16.101 1.00 0.00 H new ATOM 0 HB2 PRO A 32 24.721 31.376 13.675 1.00 0.00 H new ATOM 0 HB3 PRO A 32 23.217 30.535 13.994 1.00 0.00 H new ATOM 0 HG2 PRO A 32 23.352 33.195 14.437 1.00 0.00 H new ATOM 0 HG3 PRO A 32 22.474 32.191 15.573 1.00 0.00 H new ATOM 0 HD2 PRO A 32 25.301 33.294 15.814 1.00 0.00 H new ATOM 0 HD3 PRO A 32 24.077 33.159 17.062 1.00 0.00 H new HETATM 478 N NH2 A 33 27.054 29.959 14.895 1.00 0.00 N TER 481 NH2 A 33