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= 0.737 K(o=1.6,f=-1.7) USER MOD Set 1.2: A 27 THR OG1 : rot -68:sc= 0.893 USER MOD Set 2.1: A 11 LYS NZ :NH3+ 140:sc= 0.688 (180deg=0) USER MOD Set 2.2: A 14 GLN : amide:sc= 0.634 K(o=1.3,f=-1.4) USER MOD Set 3.1: A 3 ASN : amide:sc= 1.01 X(o=1.9,f=1.5) USER MOD Set 3.2: A 5 SER OG : rot 180:sc= 0.254 USER MOD Set 3.3: A 6 THR OG1 : rot 180:sc= 0.667 USER MOD Single : A 1 CYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 83:sc= 1.23 USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=-0.054) USER MOD Single : A 18 LYS NZ :NH3+ -144:sc= 1.01 (180deg=-0.421!) USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=-0.31) USER MOD Single : A 21 THR OG1 : rot 4:sc= 1.17 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 44.763 29.215 26.339 1.00 0.00 N ATOM 2 CA CYS A 1 45.005 27.770 26.178 1.00 0.00 C ATOM 3 C CYS A 1 46.384 27.440 26.729 1.00 0.00 C ATOM 4 O CYS A 1 47.353 28.010 26.248 1.00 0.00 O ATOM 5 CB CYS A 1 44.927 27.335 24.708 1.00 0.00 C ATOM 6 SG CYS A 1 45.527 25.663 24.357 1.00 0.00 S ATOM 0 H1 CYS A 1 43.822 29.453 25.965 1.00 0.00 H new ATOM 0 H2 CYS A 1 44.808 29.464 27.348 1.00 0.00 H new ATOM 0 H3 CYS A 1 45.488 29.749 25.818 1.00 0.00 H new ATOM 0 HA CYS A 1 44.230 27.232 26.723 1.00 0.00 H new ATOM 0 HB2 CYS A 1 43.890 27.406 24.381 1.00 0.00 H new ATOM 0 HB3 CYS A 1 45.500 28.041 24.107 1.00 0.00 H new ATOM 11 N SER A 2 46.480 26.605 27.769 1.00 0.00 N ATOM 12 CA SER A 2 47.770 26.249 28.392 1.00 0.00 C ATOM 13 C SER A 2 48.493 25.032 27.789 1.00 0.00 C ATOM 14 O SER A 2 49.681 25.122 27.474 1.00 0.00 O ATOM 15 CB SER A 2 47.586 26.026 29.899 1.00 0.00 C ATOM 16 OG SER A 2 46.943 27.150 30.464 1.00 0.00 O ATOM 0 H SER A 2 45.674 26.157 28.204 1.00 0.00 H new ATOM 0 HA SER A 2 48.414 27.104 28.185 1.00 0.00 H new ATOM 0 HB2 SER A 2 46.994 25.128 30.075 1.00 0.00 H new ATOM 0 HB3 SER A 2 48.554 25.869 30.376 1.00 0.00 H new ATOM 0 HG SER A 2 46.823 27.009 31.426 1.00 0.00 H new ATOM 22 N ASN A 3 47.778 23.917 27.572 1.00 0.00 N ATOM 23 CA ASN A 3 48.308 22.703 26.941 1.00 0.00 C ATOM 24 C ASN A 3 47.496 22.286 25.706 1.00 0.00 C ATOM 25 O ASN A 3 46.291 22.062 25.803 1.00 0.00 O ATOM 26 CB ASN A 3 48.364 21.566 27.959 1.00 0.00 C ATOM 27 CG ASN A 3 48.835 20.292 27.265 1.00 0.00 C ATOM 28 OD1 ASN A 3 49.737 20.317 26.439 1.00 0.00 O ATOM 29 ND2 ASN A 3 48.180 19.179 27.490 1.00 0.00 N ATOM 0 H ASN A 3 46.796 23.835 27.836 1.00 0.00 H new ATOM 0 HA ASN A 3 49.317 22.926 26.595 1.00 0.00 H new ATOM 0 HB2 ASN A 3 49.043 21.823 28.772 1.00 0.00 H new ATOM 0 HB3 ASN A 3 47.380 21.410 28.402 1.00 0.00 H new ATOM 0 HD21 ASN A 3 48.422 18.332 26.976 1.00 0.00 H new ATOM 0 HD22 ASN A 3 47.428 19.160 28.179 1.00 0.00 H new ATOM 36 N LEU A 4 48.173 22.204 24.556 1.00 0.00 N ATOM 37 CA LEU A 4 47.622 21.871 23.237 1.00 0.00 C ATOM 38 C LEU A 4 46.677 20.659 23.240 1.00 0.00 C ATOM 39 O LEU A 4 45.497 20.832 22.916 1.00 0.00 O ATOM 40 CB LEU A 4 48.809 21.711 22.267 1.00 0.00 C ATOM 41 CG LEU A 4 48.424 21.341 20.823 1.00 0.00 C ATOM 42 CD1 LEU A 4 47.535 22.397 20.166 1.00 0.00 C ATOM 43 CD2 LEU A 4 49.697 21.200 19.988 1.00 0.00 C ATOM 0 H LEU A 4 49.177 22.378 24.518 1.00 0.00 H new ATOM 0 HA LEU A 4 46.975 22.683 22.906 1.00 0.00 H new ATOM 0 HB2 LEU A 4 49.372 22.644 22.249 1.00 0.00 H new ATOM 0 HB3 LEU A 4 49.477 20.943 22.657 1.00 0.00 H new ATOM 0 HG LEU A 4 47.865 20.406 20.865 1.00 0.00 H new ATOM 0 HD11 LEU A 4 47.293 22.087 19.149 1.00 0.00 H new ATOM 0 HD12 LEU A 4 46.615 22.507 20.741 1.00 0.00 H new ATOM 0 HD13 LEU A 4 48.062 23.351 20.139 1.00 0.00 H new ATOM 0 HD21 LEU A 4 49.433 20.938 18.963 1.00 0.00 H new ATOM 0 HD22 LEU A 4 50.241 22.144 19.992 1.00 0.00 H new ATOM 0 HD23 LEU A 4 50.326 20.417 20.412 1.00 0.00 H new ATOM 55 N SER A 5 47.156 19.473 23.655 1.00 0.00 N ATOM 56 CA SER A 5 46.317 18.257 23.669 1.00 0.00 C ATOM 57 C SER A 5 45.081 18.414 24.566 1.00 0.00 C ATOM 58 O SER A 5 43.981 18.022 24.161 1.00 0.00 O ATOM 59 CB SER A 5 47.138 17.028 24.063 1.00 0.00 C ATOM 60 OG SER A 5 47.789 17.196 25.311 1.00 0.00 O ATOM 0 H SER A 5 48.111 19.329 23.983 1.00 0.00 H new ATOM 0 HA SER A 5 45.951 18.108 22.653 1.00 0.00 H new ATOM 0 HB2 SER A 5 46.485 16.157 24.110 1.00 0.00 H new ATOM 0 HB3 SER A 5 47.881 16.827 23.292 1.00 0.00 H new ATOM 0 HG SER A 5 48.300 16.388 25.525 1.00 0.00 H new ATOM 66 N THR A 6 45.216 19.070 25.728 1.00 0.00 N ATOM 67 CA THR A 6 44.083 19.328 26.645 1.00 0.00 C ATOM 68 C THR A 6 43.082 20.276 25.986 1.00 0.00 C ATOM 69 O THR A 6 41.880 20.028 26.068 1.00 0.00 O ATOM 70 CB THR A 6 44.566 19.925 27.978 1.00 0.00 C ATOM 71 OG1 THR A 6 45.543 19.086 28.555 1.00 0.00 O ATOM 72 CG2 THR A 6 43.447 20.059 29.008 1.00 0.00 C ATOM 0 H THR A 6 46.107 19.437 26.062 1.00 0.00 H new ATOM 0 HA THR A 6 43.598 18.375 26.856 1.00 0.00 H new ATOM 0 HB THR A 6 44.958 20.914 27.738 1.00 0.00 H new ATOM 0 HG1 THR A 6 45.847 19.473 29.402 1.00 0.00 H new ATOM 0 HG21 THR A 6 43.848 20.486 29.927 1.00 0.00 H new ATOM 0 HG22 THR A 6 42.667 20.711 28.615 1.00 0.00 H new ATOM 0 HG23 THR A 6 43.026 19.076 29.218 1.00 0.00 H new ATOM 80 N CYS A 7 43.543 21.306 25.263 1.00 0.00 N ATOM 81 CA CYS A 7 42.671 22.236 24.541 1.00 0.00 C ATOM 82 C CYS A 7 41.906 21.509 23.422 1.00 0.00 C ATOM 83 O CYS A 7 40.700 21.738 23.286 1.00 0.00 O ATOM 84 CB CYS A 7 43.489 23.420 24.024 1.00 0.00 C ATOM 85 SG CYS A 7 44.252 24.418 25.333 1.00 0.00 S ATOM 0 H CYS A 7 44.536 21.516 25.164 1.00 0.00 H new ATOM 0 HA CYS A 7 41.918 22.632 25.222 1.00 0.00 H new ATOM 0 HB2 CYS A 7 44.271 23.047 23.363 1.00 0.00 H new ATOM 0 HB3 CYS A 7 42.843 24.060 23.423 1.00 0.00 H new ATOM 90 N VAL A 8 42.546 20.594 22.677 1.00 0.00 N ATOM 91 CA VAL A 8 41.891 19.802 21.614 1.00 0.00 C ATOM 92 C VAL A 8 40.805 18.904 22.230 1.00 0.00 C ATOM 93 O VAL A 8 39.654 18.987 21.804 1.00 0.00 O ATOM 94 CB VAL A 8 42.903 18.952 20.809 1.00 0.00 C ATOM 95 CG1 VAL A 8 42.204 18.042 19.786 1.00 0.00 C ATOM 96 CG2 VAL A 8 43.867 19.844 20.017 1.00 0.00 C ATOM 0 H VAL A 8 43.536 20.379 22.792 1.00 0.00 H new ATOM 0 HA VAL A 8 41.434 20.501 20.913 1.00 0.00 H new ATOM 0 HB VAL A 8 43.437 18.352 21.546 1.00 0.00 H new ATOM 0 HG11 VAL A 8 42.951 17.463 19.243 1.00 0.00 H new ATOM 0 HG12 VAL A 8 41.527 17.364 20.305 1.00 0.00 H new ATOM 0 HG13 VAL A 8 41.637 18.653 19.083 1.00 0.00 H new ATOM 0 HG21 VAL A 8 44.567 19.220 19.461 1.00 0.00 H new ATOM 0 HG22 VAL A 8 43.301 20.463 19.321 1.00 0.00 H new ATOM 0 HG23 VAL A 8 44.419 20.484 20.705 1.00 0.00 H new ATOM 106 N LEU A 9 41.138 18.086 23.247 1.00 0.00 N ATOM 107 CA LEU A 9 40.155 17.238 23.943 1.00 0.00 C ATOM 108 C LEU A 9 39.045 18.076 24.582 1.00 0.00 C ATOM 109 O LEU A 9 37.881 17.677 24.574 1.00 0.00 O ATOM 110 CB LEU A 9 40.857 16.319 24.953 1.00 0.00 C ATOM 111 CG LEU A 9 40.909 14.856 24.481 1.00 0.00 C ATOM 112 CD1 LEU A 9 41.895 14.058 25.324 1.00 0.00 C ATOM 113 CD2 LEU A 9 39.536 14.190 24.587 1.00 0.00 C ATOM 0 H LEU A 9 42.088 17.996 23.606 1.00 0.00 H new ATOM 0 HA LEU A 9 39.668 16.598 23.208 1.00 0.00 H new ATOM 0 HB2 LEU A 9 41.872 16.679 25.123 1.00 0.00 H new ATOM 0 HB3 LEU A 9 40.336 16.371 25.909 1.00 0.00 H new ATOM 0 HG LEU A 9 41.227 14.865 23.439 1.00 0.00 H new ATOM 0 HD11 LEU A 9 41.919 13.025 24.976 1.00 0.00 H new ATOM 0 HD12 LEU A 9 42.889 14.495 25.232 1.00 0.00 H new ATOM 0 HD13 LEU A 9 41.584 14.082 26.368 1.00 0.00 H new ATOM 0 HD21 LEU A 9 39.605 13.157 24.246 1.00 0.00 H new ATOM 0 HD22 LEU A 9 39.202 14.208 25.624 1.00 0.00 H new ATOM 0 HD23 LEU A 9 38.821 14.730 23.966 1.00 0.00 H new ATOM 125 N GLY A 10 39.371 19.283 25.067 1.00 0.00 N ATOM 126 CA GLY A 10 38.429 20.240 25.653 1.00 0.00 C ATOM 127 C GLY A 10 37.424 20.675 24.591 1.00 0.00 C ATOM 128 O GLY A 10 36.223 20.524 24.797 1.00 0.00 O ATOM 0 H GLY A 10 40.331 19.629 25.061 1.00 0.00 H new ATOM 0 HA2 GLY A 10 37.910 19.786 26.497 1.00 0.00 H new ATOM 0 HA3 GLY A 10 38.966 21.107 26.038 1.00 0.00 H new ATOM 132 N LYS A 11 37.889 21.186 23.441 1.00 0.00 N ATOM 133 CA LYS A 11 37.019 21.632 22.336 1.00 0.00 C ATOM 134 C LYS A 11 36.183 20.461 21.813 1.00 0.00 C ATOM 135 O LYS A 11 34.992 20.639 21.593 1.00 0.00 O ATOM 136 CB LYS A 11 37.828 22.297 21.212 1.00 0.00 C ATOM 137 CG LYS A 11 38.379 23.688 21.578 1.00 0.00 C ATOM 138 CD LYS A 11 37.275 24.630 22.078 1.00 0.00 C ATOM 139 CE LYS A 11 37.735 26.085 22.217 1.00 0.00 C ATOM 140 NZ LYS A 11 36.641 26.899 22.800 1.00 0.00 N ATOM 0 H LYS A 11 38.884 21.303 23.248 1.00 0.00 H new ATOM 0 HA LYS A 11 36.338 22.390 22.723 1.00 0.00 H new ATOM 0 HB2 LYS A 11 38.660 21.647 20.943 1.00 0.00 H new ATOM 0 HB3 LYS A 11 37.196 22.388 20.328 1.00 0.00 H new ATOM 0 HG2 LYS A 11 39.143 23.584 22.348 1.00 0.00 H new ATOM 0 HG3 LYS A 11 38.863 24.127 20.706 1.00 0.00 H new ATOM 0 HD2 LYS A 11 36.431 24.587 21.389 1.00 0.00 H new ATOM 0 HD3 LYS A 11 36.916 24.276 23.044 1.00 0.00 H new ATOM 0 HE2 LYS A 11 38.620 26.138 22.852 1.00 0.00 H new ATOM 0 HE3 LYS A 11 38.018 26.482 21.242 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 37.038 27.576 23.482 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 36.152 27.417 22.042 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 35.965 26.275 23.285 1.00 0.00 H new ATOM 154 N LEU A 12 36.766 19.257 21.694 1.00 0.00 N ATOM 155 CA LEU A 12 36.048 18.059 21.253 1.00 0.00 C ATOM 156 C LEU A 12 34.891 17.790 22.240 1.00 0.00 C ATOM 157 O LEU A 12 33.766 17.541 21.811 1.00 0.00 O ATOM 158 CB LEU A 12 37.026 16.865 21.191 1.00 0.00 C ATOM 159 CG LEU A 12 36.388 15.564 20.666 1.00 0.00 C ATOM 160 CD1 LEU A 12 36.229 15.577 19.142 1.00 0.00 C ATOM 161 CD2 LEU A 12 37.250 14.360 21.050 1.00 0.00 C ATOM 0 H LEU A 12 37.751 19.091 21.902 1.00 0.00 H new ATOM 0 HA LEU A 12 35.633 18.202 20.255 1.00 0.00 H new ATOM 0 HB2 LEU A 12 37.868 17.130 20.551 1.00 0.00 H new ATOM 0 HB3 LEU A 12 37.428 16.685 22.188 1.00 0.00 H new ATOM 0 HG LEU A 12 35.400 15.490 21.121 1.00 0.00 H new ATOM 0 HD11 LEU A 12 35.776 14.641 18.815 1.00 0.00 H new ATOM 0 HD12 LEU A 12 35.591 16.411 18.850 1.00 0.00 H new ATOM 0 HD13 LEU A 12 37.208 15.688 18.675 1.00 0.00 H new ATOM 0 HD21 LEU A 12 36.788 13.447 20.673 1.00 0.00 H new ATOM 0 HD22 LEU A 12 38.243 14.470 20.615 1.00 0.00 H new ATOM 0 HD23 LEU A 12 37.333 14.303 22.135 1.00 0.00 H new ATOM 173 N SER A 13 35.167 17.921 23.548 1.00 0.00 N ATOM 174 CA SER A 13 34.176 17.763 24.616 1.00 0.00 C ATOM 175 C SER A 13 33.098 18.847 24.560 1.00 0.00 C ATOM 176 O SER A 13 31.953 18.535 24.863 1.00 0.00 O ATOM 177 CB SER A 13 34.833 17.748 25.992 1.00 0.00 C ATOM 178 OG SER A 13 35.823 16.742 26.075 1.00 0.00 O ATOM 0 H SER A 13 36.100 18.143 23.894 1.00 0.00 H new ATOM 0 HA SER A 13 33.695 16.799 24.452 1.00 0.00 H new ATOM 0 HB2 SER A 13 35.281 18.721 26.194 1.00 0.00 H new ATOM 0 HB3 SER A 13 34.076 17.581 26.758 1.00 0.00 H new ATOM 0 HG SER A 13 36.660 17.074 25.688 1.00 0.00 H new ATOM 184 N GLN A 14 33.409 20.090 24.155 1.00 0.00 N ATOM 185 CA GLN A 14 32.406 21.169 24.037 1.00 0.00 C ATOM 186 C GLN A 14 31.405 20.808 22.916 1.00 0.00 C ATOM 187 O GLN A 14 30.198 20.904 23.149 1.00 0.00 O ATOM 188 CB GLN A 14 33.065 22.553 23.835 1.00 0.00 C ATOM 189 CG GLN A 14 33.829 22.993 25.100 1.00 0.00 C ATOM 190 CD GLN A 14 34.267 24.467 25.156 1.00 0.00 C ATOM 191 OE1 GLN A 14 34.747 25.079 24.202 1.00 0.00 O ATOM 192 NE2 GLN A 14 34.177 25.074 26.321 1.00 0.00 N ATOM 0 H GLN A 14 34.354 20.377 23.901 1.00 0.00 H new ATOM 0 HA GLN A 14 31.854 21.252 24.973 1.00 0.00 H new ATOM 0 HB2 GLN A 14 33.750 22.513 22.988 1.00 0.00 H new ATOM 0 HB3 GLN A 14 32.301 23.291 23.592 1.00 0.00 H new ATOM 0 HG2 GLN A 14 33.200 22.790 25.967 1.00 0.00 H new ATOM 0 HG3 GLN A 14 34.717 22.369 25.197 1.00 0.00 H new ATOM 0 HE21 GLN A 14 33.782 24.583 27.123 1.00 0.00 H new ATOM 0 HE22 GLN A 14 34.502 26.036 26.422 1.00 0.00 H new ATOM 201 N GLU A 15 31.876 20.373 21.735 1.00 0.00 N ATOM 202 CA GLU A 15 30.990 19.962 20.630 1.00 0.00 C ATOM 203 C GLU A 15 30.256 18.642 20.996 1.00 0.00 C ATOM 204 O GLU A 15 29.056 18.529 20.716 1.00 0.00 O ATOM 205 CB GLU A 15 31.770 19.846 19.320 1.00 0.00 C ATOM 206 CG GLU A 15 32.424 21.162 18.860 1.00 0.00 C ATOM 207 CD GLU A 15 31.444 22.342 18.726 1.00 0.00 C ATOM 208 OE1 GLU A 15 30.319 22.156 18.214 1.00 0.00 O ATOM 209 OE2 GLU A 15 31.748 23.476 19.167 1.00 0.00 O ATOM 0 H GLU A 15 32.870 20.296 21.520 1.00 0.00 H new ATOM 0 HA GLU A 15 30.232 20.730 20.478 1.00 0.00 H new ATOM 0 HB2 GLU A 15 32.545 19.089 19.437 1.00 0.00 H new ATOM 0 HB3 GLU A 15 31.097 19.495 18.538 1.00 0.00 H new ATOM 0 HG2 GLU A 15 33.206 21.433 19.569 1.00 0.00 H new ATOM 0 HG3 GLU A 15 32.909 20.996 17.898 1.00 0.00 H new ATOM 216 N LEU A 16 30.896 17.690 21.702 1.00 0.00 N ATOM 217 CA LEU A 16 30.253 16.437 22.135 1.00 0.00 C ATOM 218 C LEU A 16 29.168 16.753 23.184 1.00 0.00 C ATOM 219 O LEU A 16 28.077 16.186 23.113 1.00 0.00 O ATOM 220 CB LEU A 16 31.279 15.429 22.670 1.00 0.00 C ATOM 221 CG LEU A 16 32.082 14.701 21.582 1.00 0.00 C ATOM 222 CD1 LEU A 16 33.201 13.891 22.237 1.00 0.00 C ATOM 223 CD2 LEU A 16 31.224 13.722 20.776 1.00 0.00 C ATOM 0 H LEU A 16 31.872 17.769 21.987 1.00 0.00 H new ATOM 0 HA LEU A 16 29.781 15.969 21.271 1.00 0.00 H new ATOM 0 HB2 LEU A 16 31.973 15.951 23.329 1.00 0.00 H new ATOM 0 HB3 LEU A 16 30.759 14.688 23.278 1.00 0.00 H new ATOM 0 HG LEU A 16 32.469 15.467 20.910 1.00 0.00 H new ATOM 0 HD11 LEU A 16 33.773 13.373 21.468 1.00 0.00 H new ATOM 0 HD12 LEU A 16 33.860 14.561 22.790 1.00 0.00 H new ATOM 0 HD13 LEU A 16 32.769 13.161 22.921 1.00 0.00 H new ATOM 0 HD21 LEU A 16 31.840 13.235 20.021 1.00 0.00 H new ATOM 0 HD22 LEU A 16 30.806 12.969 21.444 1.00 0.00 H new ATOM 0 HD23 LEU A 16 30.414 14.264 20.288 1.00 0.00 H new ATOM 235 N HIS A 17 29.378 17.737 24.079 1.00 0.00 N ATOM 236 CA HIS A 17 28.378 18.148 25.094 1.00 0.00 C ATOM 237 C HIS A 17 27.160 18.710 24.350 1.00 0.00 C ATOM 238 O HIS A 17 26.020 18.440 24.744 1.00 0.00 O ATOM 239 CB HIS A 17 28.982 19.113 26.093 1.00 0.00 C ATOM 240 CG HIS A 17 28.039 19.467 27.218 1.00 0.00 C ATOM 241 ND1 HIS A 17 27.053 20.429 27.176 1.00 0.00 N ATOM 242 CD2 HIS A 17 27.996 18.880 28.453 1.00 0.00 C ATOM 243 CE1 HIS A 17 26.419 20.414 28.359 1.00 0.00 C ATOM 244 NE2 HIS A 17 26.963 19.495 29.171 1.00 0.00 N ATOM 0 H HIS A 17 30.245 18.272 24.122 1.00 0.00 H new ATOM 0 HA HIS A 17 28.051 17.297 25.691 1.00 0.00 H new ATOM 0 HB2 HIS A 17 29.888 18.674 26.511 1.00 0.00 H new ATOM 0 HB3 HIS A 17 29.279 20.025 25.575 1.00 0.00 H new ATOM 0 HD2 HIS A 17 28.640 18.089 28.808 1.00 0.00 H new ATOM 0 HE1 HIS A 17 25.588 21.052 28.620 1.00 0.00 H new ATOM 0 HE2 HIS A 17 26.679 19.285 30.128 1.00 0.00 H new ATOM 252 N LYS A 18 27.349 19.465 23.246 1.00 0.00 N ATOM 253 CA LYS A 18 26.229 20.015 22.465 1.00 0.00 C ATOM 254 C LYS A 18 25.446 18.800 21.933 1.00 0.00 C ATOM 255 O LYS A 18 24.223 18.763 22.106 1.00 0.00 O ATOM 256 CB LYS A 18 26.675 20.863 21.258 1.00 0.00 C ATOM 257 CG LYS A 18 27.271 22.246 21.564 1.00 0.00 C ATOM 258 CD LYS A 18 27.744 22.823 20.222 1.00 0.00 C ATOM 259 CE LYS A 18 28.455 24.174 20.311 1.00 0.00 C ATOM 260 NZ LYS A 18 29.115 24.484 19.021 1.00 0.00 N ATOM 0 H LYS A 18 28.270 19.706 22.878 1.00 0.00 H new ATOM 0 HA LYS A 18 25.646 20.674 23.109 1.00 0.00 H new ATOM 0 HB2 LYS A 18 27.414 20.292 20.696 1.00 0.00 H new ATOM 0 HB3 LYS A 18 25.814 21.001 20.604 1.00 0.00 H new ATOM 0 HG2 LYS A 18 26.527 22.896 22.025 1.00 0.00 H new ATOM 0 HG3 LYS A 18 28.101 22.164 22.265 1.00 0.00 H new ATOM 0 HD2 LYS A 18 28.418 22.106 19.753 1.00 0.00 H new ATOM 0 HD3 LYS A 18 26.881 22.927 19.564 1.00 0.00 H new ATOM 0 HE2 LYS A 18 27.738 24.956 20.559 1.00 0.00 H new ATOM 0 HE3 LYS A 18 29.194 24.153 21.112 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 30.013 24.978 19.200 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 29.303 23.600 18.506 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 28.493 25.092 18.450 1.00 0.00 H new ATOM 274 N LEU A 19 26.129 17.799 21.360 1.00 0.00 N ATOM 275 CA LEU A 19 25.535 16.560 20.862 1.00 0.00 C ATOM 276 C LEU A 19 24.752 15.821 21.954 1.00 0.00 C ATOM 277 O LEU A 19 23.677 15.294 21.660 1.00 0.00 O ATOM 278 CB LEU A 19 26.575 15.671 20.137 1.00 0.00 C ATOM 279 CG LEU A 19 26.971 16.185 18.742 1.00 0.00 C ATOM 280 CD1 LEU A 19 28.115 15.327 18.195 1.00 0.00 C ATOM 281 CD2 LEU A 19 25.810 16.106 17.737 1.00 0.00 C ATOM 0 H LEU A 19 27.140 17.835 21.229 1.00 0.00 H new ATOM 0 HA LEU A 19 24.799 16.830 20.104 1.00 0.00 H new ATOM 0 HB2 LEU A 19 27.470 15.599 20.755 1.00 0.00 H new ATOM 0 HB3 LEU A 19 26.172 14.663 20.041 1.00 0.00 H new ATOM 0 HG LEU A 19 27.264 17.229 18.857 1.00 0.00 H new ATOM 0 HD11 LEU A 19 28.399 15.687 17.206 1.00 0.00 H new ATOM 0 HD12 LEU A 19 28.972 15.393 18.866 1.00 0.00 H new ATOM 0 HD13 LEU A 19 27.789 14.289 18.123 1.00 0.00 H new ATOM 0 HD21 LEU A 19 26.141 16.480 16.768 1.00 0.00 H new ATOM 0 HD22 LEU A 19 25.487 15.070 17.635 1.00 0.00 H new ATOM 0 HD23 LEU A 19 24.977 16.712 18.095 1.00 0.00 H new ATOM 293 N GLN A 20 25.210 15.811 23.220 1.00 0.00 N ATOM 294 CA GLN A 20 24.494 15.176 24.336 1.00 0.00 C ATOM 295 C GLN A 20 23.134 15.848 24.570 1.00 0.00 C ATOM 296 O GLN A 20 22.139 15.179 24.866 1.00 0.00 O ATOM 297 CB GLN A 20 25.320 15.183 25.625 1.00 0.00 C ATOM 298 CG GLN A 20 26.511 14.222 25.602 1.00 0.00 C ATOM 299 CD GLN A 20 27.347 14.336 26.879 1.00 0.00 C ATOM 300 OE1 GLN A 20 28.389 14.968 26.908 1.00 0.00 O ATOM 301 NE2 GLN A 20 26.961 13.697 27.965 1.00 0.00 N ATOM 0 H GLN A 20 26.091 16.246 23.496 1.00 0.00 H new ATOM 0 HA GLN A 20 24.327 14.136 24.056 1.00 0.00 H new ATOM 0 HB2 GLN A 20 25.685 16.194 25.806 1.00 0.00 H new ATOM 0 HB3 GLN A 20 24.672 14.923 26.462 1.00 0.00 H new ATOM 0 HG2 GLN A 20 26.152 13.199 25.491 1.00 0.00 H new ATOM 0 HG3 GLN A 20 27.137 14.437 24.736 1.00 0.00 H new ATOM 0 HE21 GLN A 20 26.092 13.163 27.961 1.00 0.00 H new ATOM 0 HE22 GLN A 20 27.531 13.737 28.810 1.00 0.00 H new ATOM 310 N THR A 21 23.031 17.170 24.379 1.00 0.00 N ATOM 311 CA THR A 21 21.771 17.932 24.508 1.00 0.00 C ATOM 312 C THR A 21 20.917 17.921 23.221 1.00 0.00 C ATOM 313 O THR A 21 19.687 18.022 23.297 1.00 0.00 O ATOM 314 CB THR A 21 22.016 19.397 24.931 1.00 0.00 C ATOM 315 OG1 THR A 21 22.974 20.085 24.139 1.00 0.00 O ATOM 316 CG2 THR A 21 22.519 19.467 26.377 1.00 0.00 C ATOM 0 H THR A 21 23.829 17.753 24.127 1.00 0.00 H new ATOM 0 HA THR A 21 21.216 17.416 25.291 1.00 0.00 H new ATOM 0 HB THR A 21 21.046 19.878 24.802 1.00 0.00 H new ATOM 0 HG1 THR A 21 23.272 19.504 23.408 1.00 0.00 H new ATOM 0 HG21 THR A 21 22.685 20.508 26.654 1.00 0.00 H new ATOM 0 HG22 THR A 21 21.776 19.028 27.042 1.00 0.00 H new ATOM 0 HG23 THR A 21 23.455 18.915 26.464 1.00 0.00 H new ATOM 324 N TYR A 22 21.539 17.762 22.046 1.00 0.00 N ATOM 325 CA TYR A 22 20.951 17.767 20.702 1.00 0.00 C ATOM 326 C TYR A 22 19.678 16.907 20.515 1.00 0.00 C ATOM 327 O TYR A 22 18.692 17.442 19.997 1.00 0.00 O ATOM 328 CB TYR A 22 22.054 17.419 19.687 1.00 0.00 C ATOM 329 CG TYR A 22 21.921 17.995 18.291 1.00 0.00 C ATOM 330 CD1 TYR A 22 22.191 19.362 18.082 1.00 0.00 C ATOM 331 CD2 TYR A 22 21.654 17.157 17.190 1.00 0.00 C ATOM 332 CE1 TYR A 22 22.216 19.892 16.775 1.00 0.00 C ATOM 333 CE2 TYR A 22 21.674 17.684 15.883 1.00 0.00 C ATOM 334 CZ TYR A 22 21.965 19.048 15.671 1.00 0.00 C ATOM 335 OH TYR A 22 22.024 19.546 14.405 1.00 0.00 O ATOM 0 H TYR A 22 22.548 17.615 22.009 1.00 0.00 H new ATOM 0 HA TYR A 22 20.573 18.774 20.528 1.00 0.00 H new ATOM 0 HB2 TYR A 22 23.008 17.749 20.099 1.00 0.00 H new ATOM 0 HB3 TYR A 22 22.103 16.334 19.601 1.00 0.00 H new ATOM 0 HD1 TYR A 22 22.380 20.007 18.927 1.00 0.00 H new ATOM 0 HD2 TYR A 22 21.434 16.111 17.348 1.00 0.00 H new ATOM 0 HE1 TYR A 22 22.426 20.940 16.619 1.00 0.00 H new ATOM 0 HE2 TYR A 22 21.466 17.041 15.041 1.00 0.00 H new ATOM 0 HH TYR A 22 21.827 18.832 13.763 1.00 0.00 H new ATOM 345 N PRO A 23 19.601 15.636 20.988 1.00 0.00 N ATOM 346 CA PRO A 23 18.387 14.814 20.887 1.00 0.00 C ATOM 347 C PRO A 23 17.194 15.305 21.730 1.00 0.00 C ATOM 348 O PRO A 23 16.101 14.749 21.600 1.00 0.00 O ATOM 349 CB PRO A 23 18.802 13.381 21.240 1.00 0.00 C ATOM 350 CG PRO A 23 19.994 13.586 22.164 1.00 0.00 C ATOM 351 CD PRO A 23 20.659 14.830 21.584 1.00 0.00 C ATOM 0 HA PRO A 23 17.999 14.882 19.871 1.00 0.00 H new ATOM 0 HB2 PRO A 23 17.997 12.838 21.735 1.00 0.00 H new ATOM 0 HB3 PRO A 23 19.073 12.809 20.352 1.00 0.00 H new ATOM 0 HG2 PRO A 23 19.683 13.738 23.198 1.00 0.00 H new ATOM 0 HG3 PRO A 23 20.665 12.727 22.156 1.00 0.00 H new ATOM 0 HD2 PRO A 23 21.178 15.389 22.362 1.00 0.00 H new ATOM 0 HD3 PRO A 23 21.404 14.557 20.837 1.00 0.00 H new ATOM 359 N ARG A 24 17.368 16.360 22.549 1.00 0.00 N ATOM 360 CA ARG A 24 16.324 16.987 23.388 1.00 0.00 C ATOM 361 C ARG A 24 16.054 18.429 22.919 1.00 0.00 C ATOM 362 O ARG A 24 14.918 18.872 23.021 1.00 0.00 O ATOM 363 CB ARG A 24 16.626 16.863 24.871 1.00 0.00 C ATOM 364 CG ARG A 24 15.331 17.007 25.686 1.00 0.00 C ATOM 365 CD ARG A 24 15.454 16.606 27.166 1.00 0.00 C ATOM 366 NE ARG A 24 14.109 16.353 27.732 1.00 0.00 N ATOM 367 CZ ARG A 24 13.474 15.187 27.772 1.00 0.00 C ATOM 368 NH1 ARG A 24 14.105 14.058 27.610 1.00 0.00 N ATOM 369 NH2 ARG A 24 12.182 15.135 27.938 1.00 0.00 N ATOM 0 H ARG A 24 18.274 16.818 22.649 1.00 0.00 H new ATOM 0 HA ARG A 24 15.392 16.437 23.254 1.00 0.00 H new ATOM 0 HB2 ARG A 24 17.089 15.898 25.077 1.00 0.00 H new ATOM 0 HB3 ARG A 24 17.341 17.630 25.170 1.00 0.00 H new ATOM 0 HG2 ARG A 24 14.997 18.043 25.631 1.00 0.00 H new ATOM 0 HG3 ARG A 24 14.556 16.397 25.222 1.00 0.00 H new ATOM 0 HD2 ARG A 24 16.072 15.713 27.260 1.00 0.00 H new ATOM 0 HD3 ARG A 24 15.951 17.398 27.726 1.00 0.00 H new ATOM 0 HE ARG A 24 13.621 17.155 28.131 1.00 0.00 H new ATOM 0 HH11 ARG A 24 15.112 14.055 27.448 1.00 0.00 H new ATOM 0 HH12 ARG A 24 13.592 13.177 27.646 1.00 0.00 H new ATOM 0 HH21 ARG A 24 11.646 15.997 28.039 1.00 0.00 H new ATOM 0 HH22 ARG A 24 11.707 14.233 27.967 1.00 0.00 H new ATOM 383 N THR A 25 17.036 19.099 22.302 1.00 0.00 N ATOM 384 CA THR A 25 16.950 20.453 21.736 1.00 0.00 C ATOM 385 C THR A 25 18.149 20.713 20.812 1.00 0.00 C ATOM 386 O THR A 25 19.291 20.666 21.256 1.00 0.00 O ATOM 387 CB THR A 25 16.752 21.534 22.787 1.00 0.00 C ATOM 388 OG1 THR A 25 16.524 22.781 22.168 1.00 0.00 O ATOM 389 CG2 THR A 25 17.903 21.728 23.776 1.00 0.00 C ATOM 0 H THR A 25 17.962 18.690 22.177 1.00 0.00 H new ATOM 0 HA THR A 25 16.045 20.505 21.130 1.00 0.00 H new ATOM 0 HB THR A 25 15.896 21.178 23.361 1.00 0.00 H new ATOM 0 HG1 THR A 25 16.396 23.469 22.855 1.00 0.00 H new ATOM 0 HG21 THR A 25 17.650 22.523 24.477 1.00 0.00 H new ATOM 0 HG22 THR A 25 18.072 20.801 24.324 1.00 0.00 H new ATOM 0 HG23 THR A 25 18.808 21.998 23.232 1.00 0.00 H new ATOM 397 N ASN A 26 17.900 20.974 19.524 1.00 0.00 N ATOM 398 CA ASN A 26 18.928 21.255 18.513 1.00 0.00 C ATOM 399 C ASN A 26 18.974 22.730 18.066 1.00 0.00 C ATOM 400 O ASN A 26 20.030 23.247 17.711 1.00 0.00 O ATOM 401 CB ASN A 26 18.723 20.309 17.320 1.00 0.00 C ATOM 402 CG ASN A 26 17.377 20.486 16.635 1.00 0.00 C ATOM 403 OD1 ASN A 26 17.106 21.469 15.965 1.00 0.00 O ATOM 404 ND2 ASN A 26 16.457 19.574 16.832 1.00 0.00 N ATOM 0 H ASN A 26 16.953 20.996 19.145 1.00 0.00 H new ATOM 0 HA ASN A 26 19.901 21.074 18.971 1.00 0.00 H new ATOM 0 HB2 ASN A 26 19.518 20.476 16.593 1.00 0.00 H new ATOM 0 HB3 ASN A 26 18.816 19.278 17.663 1.00 0.00 H new ATOM 0 HD21 ASN A 26 15.528 19.691 16.427 1.00 0.00 H new ATOM 0 HD22 ASN A 26 16.670 18.747 17.390 1.00 0.00 H new ATOM 411 N THR A 27 17.830 23.413 18.078 1.00 0.00 N ATOM 412 CA THR A 27 17.643 24.828 17.727 1.00 0.00 C ATOM 413 C THR A 27 16.684 25.502 18.717 1.00 0.00 C ATOM 414 O THR A 27 15.963 24.842 19.470 1.00 0.00 O ATOM 415 CB THR A 27 17.133 25.002 16.278 1.00 0.00 C ATOM 416 OG1 THR A 27 16.064 24.132 15.985 1.00 0.00 O ATOM 417 CG2 THR A 27 18.222 24.756 15.239 1.00 0.00 C ATOM 0 H THR A 27 16.952 22.969 18.349 1.00 0.00 H new ATOM 0 HA THR A 27 18.618 25.312 17.790 1.00 0.00 H new ATOM 0 HB THR A 27 16.801 26.039 16.222 1.00 0.00 H new ATOM 0 HG1 THR A 27 16.389 23.208 15.969 1.00 0.00 H new ATOM 0 HG21 THR A 27 17.809 24.892 14.240 1.00 0.00 H new ATOM 0 HG22 THR A 27 19.038 25.462 15.393 1.00 0.00 H new ATOM 0 HG23 THR A 27 18.599 23.738 15.341 1.00 0.00 H new ATOM 425 N GLY A 28 16.712 26.840 18.761 1.00 0.00 N ATOM 426 CA GLY A 28 15.915 27.684 19.667 1.00 0.00 C ATOM 427 C GLY A 28 16.820 28.760 20.270 1.00 0.00 C ATOM 428 O GLY A 28 16.833 29.899 19.796 1.00 0.00 O ATOM 0 H GLY A 28 17.312 27.387 18.144 1.00 0.00 H new ATOM 0 HA2 GLY A 28 15.091 28.146 19.123 1.00 0.00 H new ATOM 0 HA3 GLY A 28 15.474 27.076 20.457 1.00 0.00 H new ATOM 432 N SER A 29 17.636 28.383 21.261 1.00 0.00 N ATOM 433 CA SER A 29 18.569 29.316 21.930 1.00 0.00 C ATOM 434 C SER A 29 19.768 29.571 21.021 1.00 0.00 C ATOM 435 O SER A 29 20.188 28.678 20.282 1.00 0.00 O ATOM 436 CB SER A 29 19.096 28.716 23.242 1.00 0.00 C ATOM 437 OG SER A 29 18.093 28.681 24.247 1.00 0.00 O ATOM 0 H SER A 29 17.674 27.431 21.625 1.00 0.00 H new ATOM 0 HA SER A 29 18.030 30.240 22.139 1.00 0.00 H new ATOM 0 HB2 SER A 29 19.462 27.706 23.058 1.00 0.00 H new ATOM 0 HB3 SER A 29 19.944 29.303 23.595 1.00 0.00 H new ATOM 0 HG SER A 29 18.464 28.292 25.066 1.00 0.00 H new ATOM 443 N GLY A 30 20.379 30.742 21.116 1.00 0.00 N ATOM 444 CA GLY A 30 21.566 31.146 20.362 1.00 0.00 C ATOM 445 C GLY A 30 21.967 32.578 20.728 1.00 0.00 C ATOM 446 O GLY A 30 22.477 32.824 21.820 1.00 0.00 O ATOM 0 H GLY A 30 20.050 31.472 21.748 1.00 0.00 H new ATOM 0 HA2 GLY A 30 22.390 30.465 20.575 1.00 0.00 H new ATOM 0 HA3 GLY A 30 21.366 31.079 19.293 1.00 0.00 H new ATOM 450 N THR A 31 21.743 33.535 19.825 1.00 0.00 N ATOM 451 CA THR A 31 22.017 34.965 20.023 1.00 0.00 C ATOM 452 C THR A 31 20.919 35.804 19.344 1.00 0.00 C ATOM 453 O THR A 31 20.710 35.606 18.146 1.00 0.00 O ATOM 454 CB THR A 31 23.439 35.368 19.571 1.00 0.00 C ATOM 455 OG1 THR A 31 23.650 36.727 19.896 1.00 0.00 O ATOM 456 CG2 THR A 31 23.762 35.188 18.085 1.00 0.00 C ATOM 0 H THR A 31 21.353 33.332 18.905 1.00 0.00 H new ATOM 0 HA THR A 31 21.992 35.171 21.093 1.00 0.00 H new ATOM 0 HB THR A 31 24.099 34.680 20.099 1.00 0.00 H new ATOM 0 HG1 THR A 31 24.550 36.994 19.616 1.00 0.00 H new ATOM 0 HG21 THR A 31 24.787 35.505 17.894 1.00 0.00 H new ATOM 0 HG22 THR A 31 23.650 34.138 17.813 1.00 0.00 H new ATOM 0 HG23 THR A 31 23.079 35.792 17.488 1.00 0.00 H new ATOM 464 N PRO A 32 20.190 36.695 20.058 1.00 0.00 N ATOM 465 CA PRO A 32 19.103 37.496 19.502 1.00 0.00 C ATOM 466 C PRO A 32 19.428 38.173 18.143 1.00 0.00 C ATOM 467 O PRO A 32 18.746 37.922 17.150 1.00 0.00 O ATOM 468 CB PRO A 32 18.729 38.519 20.584 1.00 0.00 C ATOM 469 CG PRO A 32 19.126 37.800 21.872 1.00 0.00 C ATOM 470 CD PRO A 32 20.377 37.032 21.464 1.00 0.00 C ATOM 0 HA PRO A 32 18.266 36.843 19.254 1.00 0.00 H new ATOM 0 HB2 PRO A 32 19.270 39.457 20.460 1.00 0.00 H new ATOM 0 HB3 PRO A 32 17.666 38.759 20.565 1.00 0.00 H new ATOM 0 HG2 PRO A 32 19.329 38.503 22.680 1.00 0.00 H new ATOM 0 HG3 PRO A 32 18.338 37.132 22.221 1.00 0.00 H new ATOM 0 HD2 PRO A 32 21.272 37.637 21.606 1.00 0.00 H new ATOM 0 HD3 PRO A 32 20.500 36.134 22.069 1.00 0.00 H new HETATM 478 N NH2 A 33 20.454 39.031 18.067 1.00 0.00 N TER 481 NH2 A 33