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= 0.813 K(o=2,f=-1.8) USER MOD Set 1.2: A 27 THR OG1 : rot -64:sc= 1.15 USER MOD Set 2.1: A 3 ASN : amide:sc= 0.783 X(o=1.5,f=1.2) USER MOD Set 2.2: A 5 SER OG : rot 180:sc= 0.291 USER MOD Set 2.3: A 6 THR OG1 : rot 180:sc= 0.445 USER MOD Single : A 1 CYS N :NH3+ 148:sc= 0.0382 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 76:sc= 0.0159 USER MOD Single : A 14 GLN : amide:sc= 0 K(o=0,f=-1.6!) USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=-0.053) USER MOD Single : A 18 LYS NZ :NH3+ 130:sc= 1.11 (180deg=-0.222) USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 THR OG1 : rot -69:sc= 0.0121 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 14:sc= 0.863 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 44.524 30.233 25.365 1.00 0.00 N ATOM 2 CA CYS A 1 44.781 28.784 25.483 1.00 0.00 C ATOM 3 C CYS A 1 46.190 28.589 26.069 1.00 0.00 C ATOM 4 O CYS A 1 47.107 29.306 25.664 1.00 0.00 O ATOM 5 CB CYS A 1 44.636 28.053 24.146 1.00 0.00 C ATOM 6 SG CYS A 1 45.187 26.328 24.143 1.00 0.00 S ATOM 0 H1 CYS A 1 43.908 30.411 24.546 1.00 0.00 H new ATOM 0 H2 CYS A 1 44.057 30.574 26.229 1.00 0.00 H new ATOM 0 H3 CYS A 1 45.425 30.736 25.237 1.00 0.00 H new ATOM 0 HA CYS A 1 44.033 28.348 26.145 1.00 0.00 H new ATOM 0 HB2 CYS A 1 43.589 28.083 23.846 1.00 0.00 H new ATOM 0 HB3 CYS A 1 45.200 28.599 23.389 1.00 0.00 H new ATOM 11 N SER A 2 46.364 27.639 27.005 1.00 0.00 N ATOM 12 CA SER A 2 47.671 27.364 27.648 1.00 0.00 C ATOM 13 C SER A 2 48.277 26.022 27.314 1.00 0.00 C ATOM 14 O SER A 2 49.481 25.925 27.228 1.00 0.00 O ATOM 15 CB SER A 2 47.516 27.471 29.176 1.00 0.00 C ATOM 16 OG SER A 2 46.915 28.717 29.583 1.00 0.00 O ATOM 0 H SER A 2 45.609 27.040 27.339 1.00 0.00 H new ATOM 0 HA SER A 2 48.357 28.112 27.250 1.00 0.00 H new ATOM 0 HB2 SER A 2 46.906 26.642 29.535 1.00 0.00 H new ATOM 0 HB3 SER A 2 48.495 27.373 29.645 1.00 0.00 H new ATOM 0 HG SER A 2 46.836 28.738 30.560 1.00 0.00 H new ATOM 22 N ASN A 3 47.460 24.999 27.094 1.00 0.00 N ATOM 23 CA ASN A 3 47.909 23.644 26.684 1.00 0.00 C ATOM 24 C ASN A 3 46.985 23.076 25.609 1.00 0.00 C ATOM 25 O ASN A 3 45.819 22.794 25.894 1.00 0.00 O ATOM 26 CB ASN A 3 47.966 22.726 27.914 1.00 0.00 C ATOM 27 CG ASN A 3 48.280 21.287 27.518 1.00 0.00 C ATOM 28 OD1 ASN A 3 49.037 21.043 26.599 1.00 0.00 O ATOM 29 ND2 ASN A 3 47.668 20.311 28.125 1.00 0.00 N ATOM 0 H ASN A 3 46.448 25.073 27.193 1.00 0.00 H new ATOM 0 HA ASN A 3 48.909 23.710 26.255 1.00 0.00 H new ATOM 0 HB2 ASN A 3 48.726 23.089 28.606 1.00 0.00 H new ATOM 0 HB3 ASN A 3 47.012 22.761 28.441 1.00 0.00 H new ATOM 0 HD21 ASN A 3 47.825 19.348 27.829 1.00 0.00 H new ATOM 0 HD22 ASN A 3 47.032 20.510 28.897 1.00 0.00 H new ATOM 36 N LEU A 4 47.509 22.859 24.404 1.00 0.00 N ATOM 37 CA LEU A 4 46.755 22.359 23.264 1.00 0.00 C ATOM 38 C LEU A 4 45.891 21.131 23.545 1.00 0.00 C ATOM 39 O LEU A 4 44.741 21.109 23.112 1.00 0.00 O ATOM 40 CB LEU A 4 47.664 22.187 22.026 1.00 0.00 C ATOM 41 CG LEU A 4 47.947 23.514 21.290 1.00 0.00 C ATOM 42 CD1 LEU A 4 49.133 23.346 20.341 1.00 0.00 C ATOM 43 CD2 LEU A 4 46.748 23.972 20.451 1.00 0.00 C ATOM 0 H LEU A 4 48.492 23.031 24.192 1.00 0.00 H new ATOM 0 HA LEU A 4 46.022 23.134 23.039 1.00 0.00 H new ATOM 0 HB2 LEU A 4 48.610 21.743 22.337 1.00 0.00 H new ATOM 0 HB3 LEU A 4 47.195 21.488 21.334 1.00 0.00 H new ATOM 0 HG LEU A 4 48.157 24.259 22.058 1.00 0.00 H new ATOM 0 HD11 LEU A 4 49.324 24.288 19.827 1.00 0.00 H new ATOM 0 HD12 LEU A 4 50.017 23.058 20.910 1.00 0.00 H new ATOM 0 HD13 LEU A 4 48.906 22.572 19.608 1.00 0.00 H new ATOM 0 HD21 LEU A 4 46.991 24.909 19.951 1.00 0.00 H new ATOM 0 HD22 LEU A 4 46.514 23.212 19.705 1.00 0.00 H new ATOM 0 HD23 LEU A 4 45.885 24.120 21.100 1.00 0.00 H new ATOM 55 N SER A 5 46.401 20.103 24.236 1.00 0.00 N ATOM 56 CA SER A 5 45.584 18.901 24.523 1.00 0.00 C ATOM 57 C SER A 5 44.366 19.260 25.374 1.00 0.00 C ATOM 58 O SER A 5 43.259 18.924 24.974 1.00 0.00 O ATOM 59 CB SER A 5 46.410 17.743 25.125 1.00 0.00 C ATOM 60 OG SER A 5 47.086 18.116 26.302 1.00 0.00 O ATOM 0 H SER A 5 47.352 20.071 24.602 1.00 0.00 H new ATOM 0 HA SER A 5 45.217 18.525 23.568 1.00 0.00 H new ATOM 0 HB2 SER A 5 45.749 16.904 25.340 1.00 0.00 H new ATOM 0 HB3 SER A 5 47.135 17.397 24.388 1.00 0.00 H new ATOM 0 HG SER A 5 47.592 17.350 26.645 1.00 0.00 H new ATOM 66 N THR A 6 44.535 20.022 26.471 1.00 0.00 N ATOM 67 CA THR A 6 43.431 20.473 27.323 1.00 0.00 C ATOM 68 C THR A 6 42.444 21.361 26.541 1.00 0.00 C ATOM 69 O THR A 6 41.226 21.226 26.717 1.00 0.00 O ATOM 70 CB THR A 6 43.941 21.202 28.583 1.00 0.00 C ATOM 71 OG1 THR A 6 45.027 20.495 29.159 1.00 0.00 O ATOM 72 CG2 THR A 6 42.871 21.333 29.665 1.00 0.00 C ATOM 0 H THR A 6 45.450 20.341 26.789 1.00 0.00 H new ATOM 0 HA THR A 6 42.897 19.581 27.650 1.00 0.00 H new ATOM 0 HB THR A 6 44.239 22.196 28.249 1.00 0.00 H new ATOM 0 HG1 THR A 6 45.341 20.971 29.956 1.00 0.00 H new ATOM 0 HG21 THR A 6 43.287 21.854 30.527 1.00 0.00 H new ATOM 0 HG22 THR A 6 42.025 21.898 29.274 1.00 0.00 H new ATOM 0 HG23 THR A 6 42.536 20.341 29.968 1.00 0.00 H new ATOM 80 N CYS A 7 42.951 22.218 25.637 1.00 0.00 N ATOM 81 CA CYS A 7 42.123 23.100 24.803 1.00 0.00 C ATOM 82 C CYS A 7 41.318 22.263 23.801 1.00 0.00 C ATOM 83 O CYS A 7 40.138 22.515 23.588 1.00 0.00 O ATOM 84 CB CYS A 7 43.010 24.169 24.129 1.00 0.00 C ATOM 85 SG CYS A 7 43.845 25.286 25.282 1.00 0.00 S ATOM 0 H CYS A 7 43.952 22.317 25.466 1.00 0.00 H new ATOM 0 HA CYS A 7 41.400 23.635 25.419 1.00 0.00 H new ATOM 0 HB2 CYS A 7 43.762 23.668 23.520 1.00 0.00 H new ATOM 0 HB3 CYS A 7 42.394 24.760 23.452 1.00 0.00 H new ATOM 90 N VAL A 8 41.916 21.225 23.181 1.00 0.00 N ATOM 91 CA VAL A 8 41.239 20.303 22.246 1.00 0.00 C ATOM 92 C VAL A 8 40.189 19.505 23.010 1.00 0.00 C ATOM 93 O VAL A 8 39.109 19.301 22.477 1.00 0.00 O ATOM 94 CB VAL A 8 42.227 19.414 21.447 1.00 0.00 C ATOM 95 CG1 VAL A 8 41.517 18.295 20.672 1.00 0.00 C ATOM 96 CG2 VAL A 8 42.972 20.275 20.418 1.00 0.00 C ATOM 0 H VAL A 8 42.901 21.000 23.319 1.00 0.00 H new ATOM 0 HA VAL A 8 40.735 20.890 21.478 1.00 0.00 H new ATOM 0 HB VAL A 8 42.904 18.967 22.175 1.00 0.00 H new ATOM 0 HG11 VAL A 8 42.255 17.703 20.130 1.00 0.00 H new ATOM 0 HG12 VAL A 8 40.979 17.654 21.370 1.00 0.00 H new ATOM 0 HG13 VAL A 8 40.813 18.733 19.964 1.00 0.00 H new ATOM 0 HG21 VAL A 8 43.667 19.651 19.856 1.00 0.00 H new ATOM 0 HG22 VAL A 8 42.254 20.726 19.733 1.00 0.00 H new ATOM 0 HG23 VAL A 8 43.525 21.060 20.933 1.00 0.00 H new ATOM 106 N LEU A 9 40.448 19.101 24.262 1.00 0.00 N ATOM 107 CA LEU A 9 39.426 18.380 25.050 1.00 0.00 C ATOM 108 C LEU A 9 38.218 19.310 25.217 1.00 0.00 C ATOM 109 O LEU A 9 37.097 18.832 25.154 1.00 0.00 O ATOM 110 CB LEU A 9 39.968 17.918 26.421 1.00 0.00 C ATOM 111 CG LEU A 9 40.926 16.703 26.390 1.00 0.00 C ATOM 112 CD1 LEU A 9 41.361 16.375 27.822 1.00 0.00 C ATOM 113 CD2 LEU A 9 40.271 15.448 25.797 1.00 0.00 C ATOM 0 H LEU A 9 41.333 19.254 24.746 1.00 0.00 H new ATOM 0 HA LEU A 9 39.135 17.472 24.521 1.00 0.00 H new ATOM 0 HB2 LEU A 9 40.488 18.755 26.886 1.00 0.00 H new ATOM 0 HB3 LEU A 9 39.121 17.673 27.062 1.00 0.00 H new ATOM 0 HG LEU A 9 41.772 16.977 25.759 1.00 0.00 H new ATOM 0 HD11 LEU A 9 42.037 15.520 27.810 1.00 0.00 H new ATOM 0 HD12 LEU A 9 41.873 17.236 28.253 1.00 0.00 H new ATOM 0 HD13 LEU A 9 40.484 16.136 28.423 1.00 0.00 H new ATOM 0 HD21 LEU A 9 40.988 14.627 25.800 1.00 0.00 H new ATOM 0 HD22 LEU A 9 39.403 15.173 26.396 1.00 0.00 H new ATOM 0 HD23 LEU A 9 39.956 15.651 24.773 1.00 0.00 H new ATOM 125 N GLY A 10 38.432 20.629 25.318 1.00 0.00 N ATOM 126 CA GLY A 10 37.377 21.620 25.410 1.00 0.00 C ATOM 127 C GLY A 10 36.522 21.603 24.131 1.00 0.00 C ATOM 128 O GLY A 10 35.296 21.606 24.225 1.00 0.00 O ATOM 0 H GLY A 10 39.368 21.035 25.338 1.00 0.00 H new ATOM 0 HA2 GLY A 10 36.750 21.416 26.278 1.00 0.00 H new ATOM 0 HA3 GLY A 10 37.809 22.610 25.555 1.00 0.00 H new ATOM 132 N LYS A 11 37.154 21.500 22.944 1.00 0.00 N ATOM 133 CA LYS A 11 36.458 21.399 21.652 1.00 0.00 C ATOM 134 C LYS A 11 35.623 20.111 21.630 1.00 0.00 C ATOM 135 O LYS A 11 34.447 20.189 21.289 1.00 0.00 O ATOM 136 CB LYS A 11 37.441 21.341 20.463 1.00 0.00 C ATOM 137 CG LYS A 11 38.305 22.589 20.259 1.00 0.00 C ATOM 138 CD LYS A 11 37.493 23.793 19.747 1.00 0.00 C ATOM 139 CE LYS A 11 38.488 24.868 19.288 1.00 0.00 C ATOM 140 NZ LYS A 11 37.827 26.022 18.636 1.00 0.00 N ATOM 0 H LYS A 11 38.170 21.485 22.858 1.00 0.00 H new ATOM 0 HA LYS A 11 35.835 22.288 21.549 1.00 0.00 H new ATOM 0 HB2 LYS A 11 38.099 20.483 20.600 1.00 0.00 H new ATOM 0 HB3 LYS A 11 36.871 21.162 19.551 1.00 0.00 H new ATOM 0 HG2 LYS A 11 38.784 22.853 21.202 1.00 0.00 H new ATOM 0 HG3 LYS A 11 39.101 22.364 19.549 1.00 0.00 H new ATOM 0 HD2 LYS A 11 36.846 23.494 18.922 1.00 0.00 H new ATOM 0 HD3 LYS A 11 36.847 24.181 20.535 1.00 0.00 H new ATOM 0 HE2 LYS A 11 39.058 25.220 20.148 1.00 0.00 H new ATOM 0 HE3 LYS A 11 39.201 24.424 18.593 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 38.546 26.716 18.347 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 37.305 25.695 17.798 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 37.166 26.467 19.305 1.00 0.00 H new ATOM 154 N LEU A 12 36.194 18.975 22.021 1.00 0.00 N ATOM 155 CA LEU A 12 35.449 17.717 22.095 1.00 0.00 C ATOM 156 C LEU A 12 34.298 17.821 23.106 1.00 0.00 C ATOM 157 O LEU A 12 33.216 17.349 22.800 1.00 0.00 O ATOM 158 CB LEU A 12 36.395 16.532 22.351 1.00 0.00 C ATOM 159 CG LEU A 12 37.473 16.324 21.263 1.00 0.00 C ATOM 160 CD1 LEU A 12 38.228 15.026 21.537 1.00 0.00 C ATOM 161 CD2 LEU A 12 36.897 16.245 19.844 1.00 0.00 C ATOM 0 H LEU A 12 37.174 18.898 22.293 1.00 0.00 H new ATOM 0 HA LEU A 12 34.982 17.522 21.130 1.00 0.00 H new ATOM 0 HB2 LEU A 12 36.890 16.680 23.311 1.00 0.00 H new ATOM 0 HB3 LEU A 12 35.802 15.622 22.435 1.00 0.00 H new ATOM 0 HG LEU A 12 38.129 17.194 21.311 1.00 0.00 H new ATOM 0 HD11 LEU A 12 38.988 14.879 20.770 1.00 0.00 H new ATOM 0 HD12 LEU A 12 38.705 15.082 22.515 1.00 0.00 H new ATOM 0 HD13 LEU A 12 37.530 14.189 21.522 1.00 0.00 H new ATOM 0 HD21 LEU A 12 37.707 16.099 19.130 1.00 0.00 H new ATOM 0 HD22 LEU A 12 36.201 15.408 19.780 1.00 0.00 H new ATOM 0 HD23 LEU A 12 36.372 17.172 19.612 1.00 0.00 H new ATOM 173 N SER A 13 34.459 18.561 24.215 1.00 0.00 N ATOM 174 CA SER A 13 33.376 18.759 25.196 1.00 0.00 C ATOM 175 C SER A 13 32.264 19.580 24.518 1.00 0.00 C ATOM 176 O SER A 13 31.111 19.284 24.780 1.00 0.00 O ATOM 177 CB SER A 13 33.857 19.469 26.462 1.00 0.00 C ATOM 178 OG SER A 13 34.637 18.587 27.243 1.00 0.00 O ATOM 0 H SER A 13 35.330 19.034 24.456 1.00 0.00 H new ATOM 0 HA SER A 13 33.007 17.783 25.510 1.00 0.00 H new ATOM 0 HB2 SER A 13 34.444 20.348 26.195 1.00 0.00 H new ATOM 0 HB3 SER A 13 33.002 19.820 27.039 1.00 0.00 H new ATOM 0 HG SER A 13 35.523 18.485 26.836 1.00 0.00 H new ATOM 184 N GLN A 14 32.575 20.545 23.662 1.00 0.00 N ATOM 185 CA GLN A 14 31.555 21.325 22.928 1.00 0.00 C ATOM 186 C GLN A 14 30.791 20.376 21.991 1.00 0.00 C ATOM 187 O GLN A 14 29.568 20.437 21.956 1.00 0.00 O ATOM 188 CB GLN A 14 32.182 22.507 22.169 1.00 0.00 C ATOM 189 CG GLN A 14 32.714 23.622 23.094 1.00 0.00 C ATOM 190 CD GLN A 14 33.450 24.726 22.336 1.00 0.00 C ATOM 191 OE1 GLN A 14 34.597 24.603 21.937 1.00 0.00 O ATOM 192 NE2 GLN A 14 32.830 25.872 22.134 1.00 0.00 N ATOM 0 H GLN A 14 33.535 20.818 23.449 1.00 0.00 H new ATOM 0 HA GLN A 14 30.854 21.765 23.637 1.00 0.00 H new ATOM 0 HB2 GLN A 14 33.000 22.138 21.551 1.00 0.00 H new ATOM 0 HB3 GLN A 14 31.438 22.930 21.494 1.00 0.00 H new ATOM 0 HG2 GLN A 14 31.880 24.060 23.643 1.00 0.00 H new ATOM 0 HG3 GLN A 14 33.387 23.184 23.832 1.00 0.00 H new ATOM 0 HE21 GLN A 14 31.871 25.997 22.459 1.00 0.00 H new ATOM 0 HE22 GLN A 14 33.309 26.633 21.653 1.00 0.00 H new ATOM 201 N GLU A 15 31.489 19.461 21.282 1.00 0.00 N ATOM 202 CA GLU A 15 30.870 18.471 20.387 1.00 0.00 C ATOM 203 C GLU A 15 29.986 17.476 21.155 1.00 0.00 C ATOM 204 O GLU A 15 28.894 17.132 20.711 1.00 0.00 O ATOM 205 CB GLU A 15 31.915 17.772 19.532 1.00 0.00 C ATOM 206 CG GLU A 15 32.716 18.670 18.549 1.00 0.00 C ATOM 207 CD GLU A 15 31.837 19.362 17.494 1.00 0.00 C ATOM 208 OE1 GLU A 15 31.020 20.224 17.885 1.00 0.00 O ATOM 209 OE2 GLU A 15 31.959 19.068 16.283 1.00 0.00 O ATOM 0 H GLU A 15 32.506 19.392 21.319 1.00 0.00 H new ATOM 0 HA GLU A 15 30.208 19.010 19.709 1.00 0.00 H new ATOM 0 HB2 GLU A 15 32.623 17.276 20.196 1.00 0.00 H new ATOM 0 HB3 GLU A 15 31.418 16.992 18.955 1.00 0.00 H new ATOM 0 HG2 GLU A 15 33.252 19.429 19.118 1.00 0.00 H new ATOM 0 HG3 GLU A 15 33.466 18.062 18.043 1.00 0.00 H new ATOM 216 N LEU A 16 30.431 17.026 22.322 1.00 0.00 N ATOM 217 CA LEU A 16 29.664 16.081 23.155 1.00 0.00 C ATOM 218 C LEU A 16 28.433 16.841 23.740 1.00 0.00 C ATOM 219 O LEU A 16 27.334 16.309 23.678 1.00 0.00 O ATOM 220 CB LEU A 16 30.552 15.468 24.268 1.00 0.00 C ATOM 221 CG LEU A 16 31.647 14.522 23.740 1.00 0.00 C ATOM 222 CD1 LEU A 16 32.480 13.999 24.904 1.00 0.00 C ATOM 223 CD2 LEU A 16 31.097 13.315 22.980 1.00 0.00 C ATOM 0 H LEU A 16 31.328 17.298 22.724 1.00 0.00 H new ATOM 0 HA LEU A 16 29.316 15.243 22.551 1.00 0.00 H new ATOM 0 HB2 LEU A 16 31.022 16.275 24.830 1.00 0.00 H new ATOM 0 HB3 LEU A 16 29.918 14.921 24.966 1.00 0.00 H new ATOM 0 HG LEU A 16 32.244 15.113 23.046 1.00 0.00 H new ATOM 0 HD11 LEU A 16 33.253 13.330 24.526 1.00 0.00 H new ATOM 0 HD12 LEU A 16 32.946 14.836 25.423 1.00 0.00 H new ATOM 0 HD13 LEU A 16 31.837 13.456 25.596 1.00 0.00 H new ATOM 0 HD21 LEU A 16 31.924 12.693 22.638 1.00 0.00 H new ATOM 0 HD22 LEU A 16 30.453 12.732 23.639 1.00 0.00 H new ATOM 0 HD23 LEU A 16 30.521 13.658 22.121 1.00 0.00 H new ATOM 235 N HIS A 17 28.580 18.119 24.169 1.00 0.00 N ATOM 236 CA HIS A 17 27.479 18.934 24.662 1.00 0.00 C ATOM 237 C HIS A 17 26.471 19.152 23.524 1.00 0.00 C ATOM 238 O HIS A 17 25.261 19.086 23.744 1.00 0.00 O ATOM 239 CB HIS A 17 28.031 20.251 25.237 1.00 0.00 C ATOM 240 CG HIS A 17 27.034 21.018 26.074 1.00 0.00 C ATOM 241 ND1 HIS A 17 25.919 21.683 25.619 1.00 0.00 N ATOM 242 CD2 HIS A 17 27.127 21.222 27.421 1.00 0.00 C ATOM 243 CE1 HIS A 17 25.353 22.291 26.673 1.00 0.00 C ATOM 244 NE2 HIS A 17 26.051 22.028 27.794 1.00 0.00 N ATOM 0 H HIS A 17 29.478 18.602 24.176 1.00 0.00 H new ATOM 0 HA HIS A 17 26.952 18.431 25.473 1.00 0.00 H new ATOM 0 HB2 HIS A 17 28.908 20.031 25.845 1.00 0.00 H new ATOM 0 HB3 HIS A 17 28.364 20.884 24.414 1.00 0.00 H new ATOM 0 HD2 HIS A 17 27.892 20.832 28.076 1.00 0.00 H new ATOM 0 HE1 HIS A 17 24.465 22.904 26.628 1.00 0.00 H new ATOM 0 HE2 HIS A 17 25.835 22.355 28.736 1.00 0.00 H new ATOM 252 N LYS A 18 26.960 19.338 22.289 1.00 0.00 N ATOM 253 CA LYS A 18 26.146 19.553 21.051 1.00 0.00 C ATOM 254 C LYS A 18 25.290 18.290 20.889 1.00 0.00 C ATOM 255 O LYS A 18 24.090 18.410 20.768 1.00 0.00 O ATOM 256 CB LYS A 18 27.082 19.855 19.858 1.00 0.00 C ATOM 257 CG LYS A 18 26.391 19.974 18.481 1.00 0.00 C ATOM 258 CD LYS A 18 27.376 19.888 17.293 1.00 0.00 C ATOM 259 CE LYS A 18 28.204 21.153 17.027 1.00 0.00 C ATOM 260 NZ LYS A 18 29.266 20.921 16.016 1.00 0.00 N ATOM 0 H LYS A 18 27.963 19.346 22.103 1.00 0.00 H new ATOM 0 HA LYS A 18 25.484 20.417 21.107 1.00 0.00 H new ATOM 0 HB2 LYS A 18 27.611 20.786 20.061 1.00 0.00 H new ATOM 0 HB3 LYS A 18 27.834 19.068 19.801 1.00 0.00 H new ATOM 0 HG2 LYS A 18 25.648 19.182 18.386 1.00 0.00 H new ATOM 0 HG3 LYS A 18 25.855 20.922 18.432 1.00 0.00 H new ATOM 0 HD2 LYS A 18 28.060 19.058 17.470 1.00 0.00 H new ATOM 0 HD3 LYS A 18 26.811 19.649 16.392 1.00 0.00 H new ATOM 0 HE2 LYS A 18 27.546 21.952 16.685 1.00 0.00 H new ATOM 0 HE3 LYS A 18 28.658 21.491 17.958 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 29.222 21.664 15.290 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 30.197 20.944 16.479 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 29.124 19.992 15.570 1.00 0.00 H new ATOM 274 N LEU A 19 25.904 17.102 20.938 1.00 0.00 N ATOM 275 CA LEU A 19 25.230 15.771 20.841 1.00 0.00 C ATOM 276 C LEU A 19 24.184 15.587 21.980 1.00 0.00 C ATOM 277 O LEU A 19 23.136 15.004 21.725 1.00 0.00 O ATOM 278 CB LEU A 19 26.216 14.634 20.870 1.00 0.00 C ATOM 279 CG LEU A 19 27.074 14.475 19.618 1.00 0.00 C ATOM 280 CD1 LEU A 19 28.195 13.482 19.894 1.00 0.00 C ATOM 281 CD2 LEU A 19 26.267 13.945 18.430 1.00 0.00 C ATOM 0 H LEU A 19 26.915 17.021 21.049 1.00 0.00 H new ATOM 0 HA LEU A 19 24.718 15.751 19.879 1.00 0.00 H new ATOM 0 HB2 LEU A 19 26.876 14.771 21.727 1.00 0.00 H new ATOM 0 HB3 LEU A 19 25.669 13.706 21.034 1.00 0.00 H new ATOM 0 HG LEU A 19 27.464 15.462 19.369 1.00 0.00 H new ATOM 0 HD11 LEU A 19 28.808 13.368 19.000 1.00 0.00 H new ATOM 0 HD12 LEU A 19 28.813 13.849 20.713 1.00 0.00 H new ATOM 0 HD13 LEU A 19 27.767 12.517 20.166 1.00 0.00 H new ATOM 0 HD21 LEU A 19 26.919 13.848 17.562 1.00 0.00 H new ATOM 0 HD22 LEU A 19 25.849 12.970 18.680 1.00 0.00 H new ATOM 0 HD23 LEU A 19 25.458 14.639 18.201 1.00 0.00 H new ATOM 293 N GLN A 20 24.418 16.132 23.174 1.00 0.00 N ATOM 294 CA GLN A 20 23.460 16.009 24.293 1.00 0.00 C ATOM 295 C GLN A 20 22.234 16.934 24.087 1.00 0.00 C ATOM 296 O GLN A 20 21.106 16.580 24.415 1.00 0.00 O ATOM 297 CB GLN A 20 24.127 16.379 25.615 1.00 0.00 C ATOM 298 CG GLN A 20 25.115 15.305 26.105 1.00 0.00 C ATOM 299 CD GLN A 20 25.855 15.776 27.360 1.00 0.00 C ATOM 300 OE1 GLN A 20 27.005 16.172 27.322 1.00 0.00 O ATOM 301 NE2 GLN A 20 25.227 15.759 28.515 1.00 0.00 N ATOM 0 H GLN A 20 25.259 16.664 23.399 1.00 0.00 H new ATOM 0 HA GLN A 20 23.129 14.971 24.320 1.00 0.00 H new ATOM 0 HB2 GLN A 20 24.655 17.326 25.498 1.00 0.00 H new ATOM 0 HB3 GLN A 20 23.359 16.533 26.373 1.00 0.00 H new ATOM 0 HG2 GLN A 20 24.577 14.381 26.320 1.00 0.00 H new ATOM 0 HG3 GLN A 20 25.834 15.080 25.317 1.00 0.00 H new ATOM 0 HE21 GLN A 20 24.263 15.430 28.566 1.00 0.00 H new ATOM 0 HE22 GLN A 20 25.704 16.074 29.360 1.00 0.00 H new ATOM 310 N THR A 21 22.407 18.156 23.580 1.00 0.00 N ATOM 311 CA THR A 21 21.302 19.117 23.364 1.00 0.00 C ATOM 312 C THR A 21 20.512 18.889 22.064 1.00 0.00 C ATOM 313 O THR A 21 19.288 19.029 22.081 1.00 0.00 O ATOM 314 CB THR A 21 21.780 20.577 23.449 1.00 0.00 C ATOM 315 OG1 THR A 21 22.786 20.897 22.522 1.00 0.00 O ATOM 316 CG2 THR A 21 22.331 20.933 24.826 1.00 0.00 C ATOM 0 H THR A 21 23.320 18.517 23.303 1.00 0.00 H new ATOM 0 HA THR A 21 20.610 18.924 24.184 1.00 0.00 H new ATOM 0 HB THR A 21 20.879 21.150 23.228 1.00 0.00 H new ATOM 0 HG1 THR A 21 23.615 20.435 22.767 1.00 0.00 H new ATOM 0 HG21 THR A 21 22.654 21.974 24.831 1.00 0.00 H new ATOM 0 HG22 THR A 21 21.554 20.791 25.577 1.00 0.00 H new ATOM 0 HG23 THR A 21 23.180 20.289 25.056 1.00 0.00 H new ATOM 324 N TYR A 22 21.203 18.663 20.938 1.00 0.00 N ATOM 325 CA TYR A 22 20.647 18.512 19.591 1.00 0.00 C ATOM 326 C TYR A 22 19.357 17.668 19.486 1.00 0.00 C ATOM 327 O TYR A 22 18.383 18.164 18.899 1.00 0.00 O ATOM 328 CB TYR A 22 21.777 18.088 18.635 1.00 0.00 C ATOM 329 CG TYR A 22 21.491 18.073 17.149 1.00 0.00 C ATOM 330 CD1 TYR A 22 21.708 19.243 16.395 1.00 0.00 C ATOM 331 CD2 TYR A 22 21.163 16.864 16.507 1.00 0.00 C ATOM 332 CE1 TYR A 22 21.603 19.202 14.993 1.00 0.00 C ATOM 333 CE2 TYR A 22 21.054 16.822 15.106 1.00 0.00 C ATOM 334 CZ TYR A 22 21.277 17.991 14.343 1.00 0.00 C ATOM 335 OH TYR A 22 21.218 17.949 12.984 1.00 0.00 O ATOM 0 H TYR A 22 22.219 18.576 20.946 1.00 0.00 H new ATOM 0 HA TYR A 22 20.270 19.486 19.279 1.00 0.00 H new ATOM 0 HB2 TYR A 22 22.623 18.754 18.804 1.00 0.00 H new ATOM 0 HB3 TYR A 22 22.097 17.086 18.922 1.00 0.00 H new ATOM 0 HD1 TYR A 22 21.954 20.169 16.892 1.00 0.00 H new ATOM 0 HD2 TYR A 22 20.995 15.970 17.090 1.00 0.00 H new ATOM 0 HE1 TYR A 22 21.772 20.097 14.413 1.00 0.00 H new ATOM 0 HE2 TYR A 22 20.800 15.896 14.612 1.00 0.00 H new ATOM 0 HH TYR A 22 20.982 17.043 12.695 1.00 0.00 H new ATOM 345 N PRO A 23 19.238 16.472 20.139 1.00 0.00 N ATOM 346 CA PRO A 23 18.027 15.640 20.141 1.00 0.00 C ATOM 347 C PRO A 23 16.781 16.253 20.819 1.00 0.00 C ATOM 348 O PRO A 23 15.706 15.650 20.783 1.00 0.00 O ATOM 349 CB PRO A 23 18.407 14.334 20.855 1.00 0.00 C ATOM 350 CG PRO A 23 19.931 14.278 20.754 1.00 0.00 C ATOM 351 CD PRO A 23 20.300 15.757 20.837 1.00 0.00 C ATOM 0 HA PRO A 23 17.722 15.510 19.103 1.00 0.00 H new ATOM 0 HB2 PRO A 23 18.077 14.338 21.894 1.00 0.00 H new ATOM 0 HB3 PRO A 23 17.945 13.470 20.377 1.00 0.00 H new ATOM 0 HG2 PRO A 23 20.374 13.699 21.564 1.00 0.00 H new ATOM 0 HG3 PRO A 23 20.263 13.825 19.820 1.00 0.00 H new ATOM 0 HD2 PRO A 23 20.375 16.084 21.874 1.00 0.00 H new ATOM 0 HD3 PRO A 23 21.268 15.945 20.373 1.00 0.00 H new ATOM 359 N ARG A 24 16.900 17.417 21.479 1.00 0.00 N ATOM 360 CA ARG A 24 15.799 18.084 22.201 1.00 0.00 C ATOM 361 C ARG A 24 15.704 19.590 21.939 1.00 0.00 C ATOM 362 O ARG A 24 14.608 20.136 21.977 1.00 0.00 O ATOM 363 CB ARG A 24 15.945 17.772 23.704 1.00 0.00 C ATOM 364 CG ARG A 24 14.689 18.127 24.523 1.00 0.00 C ATOM 365 CD ARG A 24 14.924 17.877 26.020 1.00 0.00 C ATOM 366 NE ARG A 24 13.724 18.188 26.824 1.00 0.00 N ATOM 367 CZ ARG A 24 12.998 17.366 27.579 1.00 0.00 C ATOM 368 NH1 ARG A 24 13.254 16.086 27.679 1.00 0.00 N ATOM 369 NH2 ARG A 24 11.976 17.819 28.254 1.00 0.00 N ATOM 0 H ARG A 24 17.779 17.932 21.528 1.00 0.00 H new ATOM 0 HA ARG A 24 14.858 17.686 21.821 1.00 0.00 H new ATOM 0 HB2 ARG A 24 16.164 16.712 23.829 1.00 0.00 H new ATOM 0 HB3 ARG A 24 16.798 18.323 24.102 1.00 0.00 H new ATOM 0 HG2 ARG A 24 14.428 19.173 24.361 1.00 0.00 H new ATOM 0 HG3 ARG A 24 13.844 17.530 24.178 1.00 0.00 H new ATOM 0 HD2 ARG A 24 15.205 16.835 26.175 1.00 0.00 H new ATOM 0 HD3 ARG A 24 15.760 18.487 26.363 1.00 0.00 H new ATOM 0 HE ARG A 24 13.411 19.158 26.797 1.00 0.00 H new ATOM 0 HH11 ARG A 24 14.037 15.681 27.166 1.00 0.00 H new ATOM 0 HH12 ARG A 24 12.670 15.494 28.270 1.00 0.00 H new ATOM 0 HH21 ARG A 24 11.730 18.808 28.205 1.00 0.00 H new ATOM 0 HH22 ARG A 24 11.424 17.184 28.831 1.00 0.00 H new ATOM 383 N THR A 25 16.830 20.266 21.721 1.00 0.00 N ATOM 384 CA THR A 25 16.903 21.715 21.504 1.00 0.00 C ATOM 385 C THR A 25 18.054 22.060 20.550 1.00 0.00 C ATOM 386 O THR A 25 19.229 21.826 20.846 1.00 0.00 O ATOM 387 CB THR A 25 16.979 22.459 22.847 1.00 0.00 C ATOM 388 OG1 THR A 25 16.834 23.837 22.620 1.00 0.00 O ATOM 389 CG2 THR A 25 18.243 22.259 23.681 1.00 0.00 C ATOM 0 H THR A 25 17.743 19.812 21.689 1.00 0.00 H new ATOM 0 HA THR A 25 15.989 22.055 21.017 1.00 0.00 H new ATOM 0 HB THR A 25 16.171 22.020 23.433 1.00 0.00 H new ATOM 0 HG1 THR A 25 16.880 24.316 23.474 1.00 0.00 H new ATOM 0 HG21 THR A 25 18.167 22.838 24.601 1.00 0.00 H new ATOM 0 HG22 THR A 25 18.354 21.203 23.925 1.00 0.00 H new ATOM 0 HG23 THR A 25 19.111 22.593 23.112 1.00 0.00 H new ATOM 397 N ASN A 26 17.707 22.557 19.355 1.00 0.00 N ATOM 398 CA ASN A 26 18.657 22.901 18.285 1.00 0.00 C ATOM 399 C ASN A 26 19.015 24.403 18.247 1.00 0.00 C ATOM 400 O ASN A 26 20.167 24.755 17.994 1.00 0.00 O ATOM 401 CB ASN A 26 18.096 22.384 16.943 1.00 0.00 C ATOM 402 CG ASN A 26 16.730 22.951 16.599 1.00 0.00 C ATOM 403 OD1 ASN A 26 16.573 24.128 16.325 1.00 0.00 O ATOM 404 ND2 ASN A 26 15.685 22.159 16.660 1.00 0.00 N ATOM 0 H ASN A 26 16.736 22.736 19.098 1.00 0.00 H new ATOM 0 HA ASN A 26 19.607 22.407 18.489 1.00 0.00 H new ATOM 0 HB2 ASN A 26 18.796 22.634 16.145 1.00 0.00 H new ATOM 0 HB3 ASN A 26 18.030 21.297 16.980 1.00 0.00 H new ATOM 0 HD21 ASN A 26 14.752 22.530 16.479 1.00 0.00 H new ATOM 0 HD22 ASN A 26 15.806 21.172 16.888 1.00 0.00 H new ATOM 411 N THR A 27 18.053 25.286 18.533 1.00 0.00 N ATOM 412 CA THR A 27 18.182 26.751 18.527 1.00 0.00 C ATOM 413 C THR A 27 17.315 27.355 19.641 1.00 0.00 C ATOM 414 O THR A 27 16.308 26.762 20.034 1.00 0.00 O ATOM 415 CB THR A 27 17.778 27.345 17.157 1.00 0.00 C ATOM 416 OG1 THR A 27 16.522 26.886 16.726 1.00 0.00 O ATOM 417 CG2 THR A 27 18.771 27.026 16.037 1.00 0.00 C ATOM 0 H THR A 27 17.113 24.985 18.789 1.00 0.00 H new ATOM 0 HA THR A 27 19.228 27.001 18.706 1.00 0.00 H new ATOM 0 HB THR A 27 17.759 28.420 17.336 1.00 0.00 H new ATOM 0 HG1 THR A 27 16.562 25.919 16.573 1.00 0.00 H new ATOM 0 HG21 THR A 27 18.425 27.473 15.105 1.00 0.00 H new ATOM 0 HG22 THR A 27 19.750 27.431 16.292 1.00 0.00 H new ATOM 0 HG23 THR A 27 18.846 25.946 15.914 1.00 0.00 H new ATOM 425 N GLY A 28 17.716 28.515 20.193 1.00 0.00 N ATOM 426 CA GLY A 28 16.956 29.233 21.231 1.00 0.00 C ATOM 427 C GLY A 28 17.795 29.848 22.354 1.00 0.00 C ATOM 428 O GLY A 28 17.655 31.033 22.648 1.00 0.00 O ATOM 0 H GLY A 28 18.583 28.983 19.929 1.00 0.00 H new ATOM 0 HA2 GLY A 28 16.382 30.027 20.753 1.00 0.00 H new ATOM 0 HA3 GLY A 28 16.238 28.543 21.674 1.00 0.00 H new ATOM 432 N SER A 29 18.630 29.061 23.040 1.00 0.00 N ATOM 433 CA SER A 29 19.530 29.532 24.117 1.00 0.00 C ATOM 434 C SER A 29 20.704 28.556 24.318 1.00 0.00 C ATOM 435 O SER A 29 20.675 27.441 23.792 1.00 0.00 O ATOM 436 CB SER A 29 18.757 29.688 25.432 1.00 0.00 C ATOM 437 OG SER A 29 17.895 30.806 25.358 1.00 0.00 O ATOM 0 H SER A 29 18.707 28.059 22.865 1.00 0.00 H new ATOM 0 HA SER A 29 19.929 30.502 23.820 1.00 0.00 H new ATOM 0 HB2 SER A 29 18.179 28.786 25.633 1.00 0.00 H new ATOM 0 HB3 SER A 29 19.454 29.811 26.261 1.00 0.00 H new ATOM 0 HG SER A 29 17.814 31.096 24.425 1.00 0.00 H new ATOM 443 N GLY A 30 21.751 28.990 25.039 1.00 0.00 N ATOM 444 CA GLY A 30 22.979 28.218 25.294 1.00 0.00 C ATOM 445 C GLY A 30 24.194 28.859 24.609 1.00 0.00 C ATOM 446 O GLY A 30 24.797 29.778 25.156 1.00 0.00 O ATOM 0 H GLY A 30 21.767 29.913 25.473 1.00 0.00 H new ATOM 0 HA2 GLY A 30 23.155 28.156 26.368 1.00 0.00 H new ATOM 0 HA3 GLY A 30 22.851 27.198 24.932 1.00 0.00 H new ATOM 450 N THR A 31 24.536 28.428 23.387 1.00 0.00 N ATOM 451 CA THR A 31 25.651 29.003 22.598 1.00 0.00 C ATOM 452 C THR A 31 25.262 29.212 21.117 1.00 0.00 C ATOM 453 O THR A 31 24.763 28.275 20.485 1.00 0.00 O ATOM 454 CB THR A 31 26.948 28.199 22.776 1.00 0.00 C ATOM 455 OG1 THR A 31 28.001 28.882 22.128 1.00 0.00 O ATOM 456 CG2 THR A 31 26.925 26.767 22.246 1.00 0.00 C ATOM 0 H THR A 31 24.050 27.669 22.910 1.00 0.00 H new ATOM 0 HA THR A 31 25.856 29.997 22.995 1.00 0.00 H new ATOM 0 HB THR A 31 27.081 28.118 23.855 1.00 0.00 H new ATOM 0 HG1 THR A 31 28.834 28.378 22.237 1.00 0.00 H new ATOM 0 HG21 THR A 31 27.892 26.297 22.426 1.00 0.00 H new ATOM 0 HG22 THR A 31 26.146 26.202 22.758 1.00 0.00 H new ATOM 0 HG23 THR A 31 26.721 26.779 21.175 1.00 0.00 H new ATOM 464 N PRO A 32 25.396 30.431 20.549 1.00 0.00 N ATOM 465 CA PRO A 32 25.042 30.714 19.150 1.00 0.00 C ATOM 466 C PRO A 32 25.835 29.974 18.052 1.00 0.00 C ATOM 467 O PRO A 32 25.482 30.139 16.884 1.00 0.00 O ATOM 468 CB PRO A 32 25.259 32.212 18.942 1.00 0.00 C ATOM 469 CG PRO A 32 25.281 32.783 20.355 1.00 0.00 C ATOM 470 CD PRO A 32 25.889 31.648 21.174 1.00 0.00 C ATOM 0 HA PRO A 32 24.017 30.361 19.031 1.00 0.00 H new ATOM 0 HB2 PRO A 32 26.193 32.411 18.417 1.00 0.00 H new ATOM 0 HB3 PRO A 32 24.459 32.652 18.346 1.00 0.00 H new ATOM 0 HG2 PRO A 32 25.882 33.690 20.414 1.00 0.00 H new ATOM 0 HG3 PRO A 32 24.280 33.040 20.702 1.00 0.00 H new ATOM 0 HD2 PRO A 32 26.978 31.688 21.157 1.00 0.00 H new ATOM 0 HD3 PRO A 32 25.584 31.707 22.219 1.00 0.00 H new HETATM 478 N NH2 A 33 26.865 29.176 18.372 1.00 0.00 N TER 481 NH2 A 33