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= 0.793 K(o=2,f=-1.7) USER MOD Set 1.2: A 27 THR OG1 : rot -55:sc= 1.19 USER MOD Set 2.1: A 17 HIS : no HE2:sc= 0.991 K(o=1.9,f=-5.8!) USER MOD Set 2.2: A 20 GLN : amide:sc= 0.877 K(o=1.9,f=-3!) USER MOD Set 3.1: A 3 ASN : amide:sc= 0.792 X(o=1.5,f=1.1) USER MOD Set 3.2: A 5 SER OG : rot 180:sc= 0 USER MOD Set 3.3: A 6 THR OG1 : rot 180:sc= 0.693 USER MOD Single : A 1 CYS N :NH3+ 138:sc= 0.0461 (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 70:sc= 0.00708 USER MOD Single : A 14 GLN : amide:sc= -0.014 X(o=-0.014,f=-0.34) USER MOD Single : A 18 LYS NZ :NH3+ 144:sc= 1.23 (180deg=-0.262) USER MOD Single : A 21 THR OG1 : rot -5:sc= 0.13 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 25:sc= 0.173 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 41.833 30.291 25.238 1.00 0.00 N ATOM 2 CA CYS A 1 42.512 28.989 25.276 1.00 0.00 C ATOM 3 C CYS A 1 43.897 29.173 25.895 1.00 0.00 C ATOM 4 O CYS A 1 44.559 30.136 25.518 1.00 0.00 O ATOM 5 CB CYS A 1 42.642 28.379 23.858 1.00 0.00 C ATOM 6 SG CYS A 1 43.784 26.962 23.714 1.00 0.00 S ATOM 0 H1 CYS A 1 41.341 30.399 24.328 1.00 0.00 H new ATOM 0 H2 CYS A 1 41.143 30.345 26.014 1.00 0.00 H new ATOM 0 H3 CYS A 1 42.534 31.052 25.345 1.00 0.00 H new ATOM 0 HA CYS A 1 41.919 28.301 25.878 1.00 0.00 H new ATOM 0 HB2 CYS A 1 41.653 28.062 23.526 1.00 0.00 H new ATOM 0 HB3 CYS A 1 42.973 29.161 23.174 1.00 0.00 H new ATOM 11 N SER A 2 44.354 28.274 26.792 1.00 0.00 N ATOM 12 CA SER A 2 45.654 28.434 27.502 1.00 0.00 C ATOM 13 C SER A 2 46.607 27.209 27.461 1.00 0.00 C ATOM 14 O SER A 2 47.761 27.368 27.817 1.00 0.00 O ATOM 15 CB SER A 2 45.421 28.905 28.937 1.00 0.00 C ATOM 16 OG SER A 2 44.560 30.027 28.938 1.00 0.00 O ATOM 0 H SER A 2 43.846 27.427 27.046 1.00 0.00 H new ATOM 0 HA SER A 2 46.188 29.197 26.936 1.00 0.00 H new ATOM 0 HB2 SER A 2 44.985 28.100 29.528 1.00 0.00 H new ATOM 0 HB3 SER A 2 46.371 29.164 29.404 1.00 0.00 H new ATOM 0 HG SER A 2 44.412 30.325 29.860 1.00 0.00 H new ATOM 22 N ASN A 3 46.163 26.013 27.071 1.00 0.00 N ATOM 23 CA ASN A 3 47.010 24.798 26.956 1.00 0.00 C ATOM 24 C ASN A 3 46.463 23.934 25.811 1.00 0.00 C ATOM 25 O ASN A 3 45.286 23.570 25.831 1.00 0.00 O ATOM 26 CB ASN A 3 47.051 24.041 28.301 1.00 0.00 C ATOM 27 CG ASN A 3 47.925 22.808 28.169 1.00 0.00 C ATOM 28 OD1 ASN A 3 49.037 22.852 27.668 1.00 0.00 O ATOM 29 ND2 ASN A 3 47.439 21.665 28.558 1.00 0.00 N ATOM 0 H ASN A 3 45.189 25.846 26.819 1.00 0.00 H new ATOM 0 HA ASN A 3 48.040 25.067 26.724 1.00 0.00 H new ATOM 0 HB2 ASN A 3 47.440 24.692 29.084 1.00 0.00 H new ATOM 0 HB3 ASN A 3 46.042 23.753 28.598 1.00 0.00 H new ATOM 0 HD21 ASN A 3 47.987 20.812 28.443 1.00 0.00 H new ATOM 0 HD22 ASN A 3 46.510 21.622 28.977 1.00 0.00 H new ATOM 36 N LEU A 4 47.316 23.592 24.834 1.00 0.00 N ATOM 37 CA LEU A 4 46.967 22.782 23.655 1.00 0.00 C ATOM 38 C LEU A 4 46.093 21.545 23.892 1.00 0.00 C ATOM 39 O LEU A 4 44.968 21.495 23.389 1.00 0.00 O ATOM 40 CB LEU A 4 48.234 22.495 22.817 1.00 0.00 C ATOM 41 CG LEU A 4 47.946 22.505 21.299 1.00 0.00 C ATOM 42 CD1 LEU A 4 47.768 23.935 20.766 1.00 0.00 C ATOM 43 CD2 LEU A 4 49.106 21.871 20.535 1.00 0.00 C ATOM 0 H LEU A 4 48.295 23.879 24.841 1.00 0.00 H new ATOM 0 HA LEU A 4 46.284 23.403 23.075 1.00 0.00 H new ATOM 0 HB2 LEU A 4 48.995 23.241 23.045 1.00 0.00 H new ATOM 0 HB3 LEU A 4 48.643 21.525 23.101 1.00 0.00 H new ATOM 0 HG LEU A 4 47.026 21.941 21.149 1.00 0.00 H new ATOM 0 HD11 LEU A 4 47.567 23.902 19.695 1.00 0.00 H new ATOM 0 HD12 LEU A 4 46.932 24.413 21.277 1.00 0.00 H new ATOM 0 HD13 LEU A 4 48.678 24.507 20.947 1.00 0.00 H new ATOM 0 HD21 LEU A 4 48.889 21.885 19.467 1.00 0.00 H new ATOM 0 HD22 LEU A 4 50.019 22.434 20.727 1.00 0.00 H new ATOM 0 HD23 LEU A 4 49.239 20.841 20.865 1.00 0.00 H new ATOM 55 N SER A 5 46.584 20.532 24.648 1.00 0.00 N ATOM 56 CA SER A 5 45.813 19.304 24.925 1.00 0.00 C ATOM 57 C SER A 5 44.465 19.614 25.590 1.00 0.00 C ATOM 58 O SER A 5 43.428 19.154 25.115 1.00 0.00 O ATOM 59 CB SER A 5 46.620 18.310 25.766 1.00 0.00 C ATOM 60 OG SER A 5 47.106 18.914 26.955 1.00 0.00 O ATOM 0 H SER A 5 47.510 20.545 25.075 1.00 0.00 H new ATOM 0 HA SER A 5 45.606 18.837 23.962 1.00 0.00 H new ATOM 0 HB2 SER A 5 45.995 17.454 26.020 1.00 0.00 H new ATOM 0 HB3 SER A 5 47.457 17.931 25.180 1.00 0.00 H new ATOM 0 HG SER A 5 47.616 18.255 27.472 1.00 0.00 H new ATOM 66 N THR A 6 44.460 20.471 26.616 1.00 0.00 N ATOM 67 CA THR A 6 43.248 20.896 27.345 1.00 0.00 C ATOM 68 C THR A 6 42.239 21.563 26.405 1.00 0.00 C ATOM 69 O THR A 6 41.054 21.259 26.486 1.00 0.00 O ATOM 70 CB THR A 6 43.634 21.868 28.473 1.00 0.00 C ATOM 71 OG1 THR A 6 44.648 21.304 29.280 1.00 0.00 O ATOM 72 CG2 THR A 6 42.474 22.200 29.407 1.00 0.00 C ATOM 0 H THR A 6 45.313 20.901 26.975 1.00 0.00 H new ATOM 0 HA THR A 6 42.778 20.009 27.770 1.00 0.00 H new ATOM 0 HB THR A 6 43.962 22.778 27.970 1.00 0.00 H new ATOM 0 HG1 THR A 6 44.886 21.933 29.993 1.00 0.00 H new ATOM 0 HG21 THR A 6 42.815 22.890 30.179 1.00 0.00 H new ATOM 0 HG22 THR A 6 41.669 22.663 28.837 1.00 0.00 H new ATOM 0 HG23 THR A 6 42.109 21.285 29.873 1.00 0.00 H new ATOM 80 N CYS A 7 42.677 22.415 25.468 1.00 0.00 N ATOM 81 CA CYS A 7 41.777 23.045 24.495 1.00 0.00 C ATOM 82 C CYS A 7 41.210 22.018 23.501 1.00 0.00 C ATOM 83 O CYS A 7 40.024 22.086 23.190 1.00 0.00 O ATOM 84 CB CYS A 7 42.482 24.208 23.799 1.00 0.00 C ATOM 85 SG CYS A 7 42.983 25.537 24.924 1.00 0.00 S ATOM 0 H CYS A 7 43.655 22.684 25.364 1.00 0.00 H new ATOM 0 HA CYS A 7 40.919 23.453 25.029 1.00 0.00 H new ATOM 0 HB2 CYS A 7 43.364 23.830 23.283 1.00 0.00 H new ATOM 0 HB3 CYS A 7 41.819 24.619 23.038 1.00 0.00 H new ATOM 90 N VAL A 8 42.005 21.039 23.048 1.00 0.00 N ATOM 91 CA VAL A 8 41.536 19.969 22.136 1.00 0.00 C ATOM 92 C VAL A 8 40.487 19.126 22.879 1.00 0.00 C ATOM 93 O VAL A 8 39.422 18.841 22.324 1.00 0.00 O ATOM 94 CB VAL A 8 42.699 19.115 21.595 1.00 0.00 C ATOM 95 CG1 VAL A 8 42.215 17.883 20.818 1.00 0.00 C ATOM 96 CG2 VAL A 8 43.552 19.949 20.632 1.00 0.00 C ATOM 0 H VAL A 8 42.991 20.960 23.299 1.00 0.00 H new ATOM 0 HA VAL A 8 41.078 20.418 21.255 1.00 0.00 H new ATOM 0 HB VAL A 8 43.269 18.787 22.464 1.00 0.00 H new ATOM 0 HG11 VAL A 8 43.075 17.318 20.460 1.00 0.00 H new ATOM 0 HG12 VAL A 8 41.614 17.253 21.473 1.00 0.00 H new ATOM 0 HG13 VAL A 8 41.612 18.203 19.968 1.00 0.00 H new ATOM 0 HG21 VAL A 8 44.373 19.340 20.253 1.00 0.00 H new ATOM 0 HG22 VAL A 8 42.935 20.287 19.799 1.00 0.00 H new ATOM 0 HG23 VAL A 8 43.955 20.814 21.159 1.00 0.00 H new ATOM 106 N LEU A 9 40.750 18.762 24.145 1.00 0.00 N ATOM 107 CA LEU A 9 39.802 18.007 24.975 1.00 0.00 C ATOM 108 C LEU A 9 38.530 18.856 25.174 1.00 0.00 C ATOM 109 O LEU A 9 37.429 18.327 25.077 1.00 0.00 O ATOM 110 CB LEU A 9 40.453 17.619 26.317 1.00 0.00 C ATOM 111 CG LEU A 9 41.573 16.569 26.195 1.00 0.00 C ATOM 112 CD1 LEU A 9 42.326 16.445 27.520 1.00 0.00 C ATOM 113 CD2 LEU A 9 41.046 15.180 25.828 1.00 0.00 C ATOM 0 H LEU A 9 41.625 18.983 24.620 1.00 0.00 H new ATOM 0 HA LEU A 9 39.524 17.078 24.478 1.00 0.00 H new ATOM 0 HB2 LEU A 9 40.861 18.516 26.783 1.00 0.00 H new ATOM 0 HB3 LEU A 9 39.682 17.235 26.985 1.00 0.00 H new ATOM 0 HG LEU A 9 42.228 16.916 25.396 1.00 0.00 H new ATOM 0 HD11 LEU A 9 43.115 15.700 27.422 1.00 0.00 H new ATOM 0 HD12 LEU A 9 42.766 17.408 27.780 1.00 0.00 H new ATOM 0 HD13 LEU A 9 41.634 16.139 28.305 1.00 0.00 H new ATOM 0 HD21 LEU A 9 41.880 14.482 25.756 1.00 0.00 H new ATOM 0 HD22 LEU A 9 40.353 14.839 26.597 1.00 0.00 H new ATOM 0 HD23 LEU A 9 40.530 15.228 24.869 1.00 0.00 H new ATOM 125 N GLY A 10 38.666 20.181 25.306 1.00 0.00 N ATOM 126 CA GLY A 10 37.543 21.117 25.412 1.00 0.00 C ATOM 127 C GLY A 10 36.687 21.050 24.139 1.00 0.00 C ATOM 128 O GLY A 10 35.460 21.004 24.244 1.00 0.00 O ATOM 0 H GLY A 10 39.576 20.640 25.343 1.00 0.00 H new ATOM 0 HA2 GLY A 10 36.935 20.873 26.283 1.00 0.00 H new ATOM 0 HA3 GLY A 10 37.915 22.131 25.558 1.00 0.00 H new ATOM 132 N LYS A 11 37.301 21.058 22.941 1.00 0.00 N ATOM 133 CA LYS A 11 36.574 20.947 21.663 1.00 0.00 C ATOM 134 C LYS A 11 35.881 19.577 21.594 1.00 0.00 C ATOM 135 O LYS A 11 34.765 19.506 21.089 1.00 0.00 O ATOM 136 CB LYS A 11 37.495 21.189 20.451 1.00 0.00 C ATOM 137 CG LYS A 11 37.970 22.639 20.261 1.00 0.00 C ATOM 138 CD LYS A 11 36.840 23.653 20.039 1.00 0.00 C ATOM 139 CE LYS A 11 37.444 24.932 19.448 1.00 0.00 C ATOM 140 NZ LYS A 11 36.480 26.049 19.317 1.00 0.00 N ATOM 0 H LYS A 11 38.312 21.141 22.832 1.00 0.00 H new ATOM 0 HA LYS A 11 35.815 21.729 21.621 1.00 0.00 H new ATOM 0 HB2 LYS A 11 38.371 20.548 20.548 1.00 0.00 H new ATOM 0 HB3 LYS A 11 36.969 20.876 19.549 1.00 0.00 H new ATOM 0 HG2 LYS A 11 38.543 22.939 21.138 1.00 0.00 H new ATOM 0 HG3 LYS A 11 38.649 22.677 19.409 1.00 0.00 H new ATOM 0 HD2 LYS A 11 36.089 23.242 19.364 1.00 0.00 H new ATOM 0 HD3 LYS A 11 36.337 23.872 20.981 1.00 0.00 H new ATOM 0 HE2 LYS A 11 38.274 25.254 20.077 1.00 0.00 H new ATOM 0 HE3 LYS A 11 37.858 24.706 18.465 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 36.961 26.877 18.911 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 35.699 25.762 18.693 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 36.102 26.293 20.255 1.00 0.00 H new ATOM 154 N LEU A 12 36.502 18.494 22.079 1.00 0.00 N ATOM 155 CA LEU A 12 35.899 17.158 22.082 1.00 0.00 C ATOM 156 C LEU A 12 34.644 17.220 22.966 1.00 0.00 C ATOM 157 O LEU A 12 33.591 16.731 22.548 1.00 0.00 O ATOM 158 CB LEU A 12 36.928 16.082 22.527 1.00 0.00 C ATOM 159 CG LEU A 12 37.964 15.741 21.422 1.00 0.00 C ATOM 160 CD1 LEU A 12 39.146 14.995 22.040 1.00 0.00 C ATOM 161 CD2 LEU A 12 37.340 14.849 20.337 1.00 0.00 C ATOM 0 H LEU A 12 37.439 18.521 22.481 1.00 0.00 H new ATOM 0 HA LEU A 12 35.599 16.855 21.079 1.00 0.00 H new ATOM 0 HB2 LEU A 12 37.454 16.435 23.414 1.00 0.00 H new ATOM 0 HB3 LEU A 12 36.396 15.174 22.812 1.00 0.00 H new ATOM 0 HG LEU A 12 38.294 16.676 20.970 1.00 0.00 H new ATOM 0 HD11 LEU A 12 39.872 14.756 21.263 1.00 0.00 H new ATOM 0 HD12 LEU A 12 39.617 15.623 22.796 1.00 0.00 H new ATOM 0 HD13 LEU A 12 38.793 14.073 22.502 1.00 0.00 H new ATOM 0 HD21 LEU A 12 38.087 14.625 19.576 1.00 0.00 H new ATOM 0 HD22 LEU A 12 36.991 13.920 20.787 1.00 0.00 H new ATOM 0 HD23 LEU A 12 36.499 15.369 19.878 1.00 0.00 H new ATOM 173 N SER A 13 34.732 17.868 24.123 1.00 0.00 N ATOM 174 CA SER A 13 33.585 18.015 25.022 1.00 0.00 C ATOM 175 C SER A 13 32.489 18.799 24.298 1.00 0.00 C ATOM 176 O SER A 13 31.312 18.520 24.474 1.00 0.00 O ATOM 177 CB SER A 13 33.962 18.751 26.339 1.00 0.00 C ATOM 178 OG SER A 13 34.851 17.927 27.088 1.00 0.00 O ATOM 0 H SER A 13 35.589 18.303 24.464 1.00 0.00 H new ATOM 0 HA SER A 13 33.237 17.018 25.292 1.00 0.00 H new ATOM 0 HB2 SER A 13 34.433 19.708 26.115 1.00 0.00 H new ATOM 0 HB3 SER A 13 33.066 18.966 26.921 1.00 0.00 H new ATOM 0 HG SER A 13 35.720 17.888 26.637 1.00 0.00 H new ATOM 184 N GLN A 14 32.829 19.787 23.444 1.00 0.00 N ATOM 185 CA GLN A 14 31.846 20.561 22.647 1.00 0.00 C ATOM 186 C GLN A 14 31.190 19.671 21.583 1.00 0.00 C ATOM 187 O GLN A 14 29.996 19.801 21.368 1.00 0.00 O ATOM 188 CB GLN A 14 32.470 21.819 22.012 1.00 0.00 C ATOM 189 CG GLN A 14 32.799 22.936 23.014 1.00 0.00 C ATOM 190 CD GLN A 14 33.343 24.182 22.318 1.00 0.00 C ATOM 191 OE1 GLN A 14 34.465 24.617 22.510 1.00 0.00 O ATOM 192 NE2 GLN A 14 32.567 24.846 21.487 1.00 0.00 N ATOM 0 H GLN A 14 33.795 20.073 23.285 1.00 0.00 H new ATOM 0 HA GLN A 14 31.073 20.906 23.333 1.00 0.00 H new ATOM 0 HB2 GLN A 14 33.384 21.534 21.491 1.00 0.00 H new ATOM 0 HB3 GLN A 14 31.784 22.211 21.261 1.00 0.00 H new ATOM 0 HG2 GLN A 14 31.902 23.196 23.575 1.00 0.00 H new ATOM 0 HG3 GLN A 14 33.532 22.573 23.735 1.00 0.00 H new ATOM 0 HE21 GLN A 14 31.621 24.516 21.299 1.00 0.00 H new ATOM 0 HE22 GLN A 14 32.912 25.691 21.032 1.00 0.00 H new ATOM 201 N GLU A 15 31.931 18.787 20.910 1.00 0.00 N ATOM 202 CA GLU A 15 31.410 17.837 19.891 1.00 0.00 C ATOM 203 C GLU A 15 30.370 16.908 20.567 1.00 0.00 C ATOM 204 O GLU A 15 29.244 16.771 20.081 1.00 0.00 O ATOM 205 CB GLU A 15 32.528 16.963 19.271 1.00 0.00 C ATOM 206 CG GLU A 15 33.122 17.456 17.946 1.00 0.00 C ATOM 207 CD GLU A 15 32.265 17.105 16.712 1.00 0.00 C ATOM 208 OE1 GLU A 15 32.326 15.965 16.189 1.00 0.00 O ATOM 209 OE2 GLU A 15 31.534 18.007 16.243 1.00 0.00 O ATOM 0 H GLU A 15 32.937 18.700 21.053 1.00 0.00 H new ATOM 0 HA GLU A 15 30.963 18.422 19.087 1.00 0.00 H new ATOM 0 HB2 GLU A 15 33.337 16.877 19.997 1.00 0.00 H new ATOM 0 HB3 GLU A 15 32.131 15.960 19.115 1.00 0.00 H new ATOM 0 HG2 GLU A 15 33.247 18.538 17.994 1.00 0.00 H new ATOM 0 HG3 GLU A 15 34.116 17.026 17.821 1.00 0.00 H new ATOM 216 N LEU A 16 30.729 16.325 21.718 1.00 0.00 N ATOM 217 CA LEU A 16 29.848 15.466 22.515 1.00 0.00 C ATOM 218 C LEU A 16 28.630 16.226 23.065 1.00 0.00 C ATOM 219 O LEU A 16 27.484 15.849 22.805 1.00 0.00 O ATOM 220 CB LEU A 16 30.648 14.856 23.685 1.00 0.00 C ATOM 221 CG LEU A 16 31.733 13.836 23.294 1.00 0.00 C ATOM 222 CD1 LEU A 16 32.551 13.465 24.534 1.00 0.00 C ATOM 223 CD2 LEU A 16 31.133 12.547 22.725 1.00 0.00 C ATOM 0 H LEU A 16 31.656 16.440 22.127 1.00 0.00 H new ATOM 0 HA LEU A 16 29.473 14.681 21.859 1.00 0.00 H new ATOM 0 HB2 LEU A 16 31.121 15.667 24.239 1.00 0.00 H new ATOM 0 HB3 LEU A 16 29.948 14.371 24.365 1.00 0.00 H new ATOM 0 HG LEU A 16 32.354 14.302 22.529 1.00 0.00 H new ATOM 0 HD11 LEU A 16 33.320 12.743 24.260 1.00 0.00 H new ATOM 0 HD12 LEU A 16 33.022 14.360 24.940 1.00 0.00 H new ATOM 0 HD13 LEU A 16 31.894 13.028 25.286 1.00 0.00 H new ATOM 0 HD21 LEU A 16 31.935 11.857 22.463 1.00 0.00 H new ATOM 0 HD22 LEU A 16 30.487 12.086 23.472 1.00 0.00 H new ATOM 0 HD23 LEU A 16 30.549 12.780 21.834 1.00 0.00 H new ATOM 235 N HIS A 17 28.847 17.334 23.788 1.00 0.00 N ATOM 236 CA HIS A 17 27.767 18.093 24.407 1.00 0.00 C ATOM 237 C HIS A 17 26.796 18.718 23.401 1.00 0.00 C ATOM 238 O HIS A 17 25.593 18.683 23.656 1.00 0.00 O ATOM 239 CB HIS A 17 28.334 19.103 25.417 1.00 0.00 C ATOM 240 CG HIS A 17 27.409 19.361 26.581 1.00 0.00 C ATOM 241 ND1 HIS A 17 26.850 18.387 27.383 1.00 0.00 N ATOM 242 CD2 HIS A 17 27.036 20.580 27.082 1.00 0.00 C ATOM 243 CE1 HIS A 17 26.147 19.008 28.345 1.00 0.00 C ATOM 244 NE2 HIS A 17 26.244 20.339 28.212 1.00 0.00 N ATOM 0 H HIS A 17 29.775 17.723 23.956 1.00 0.00 H new ATOM 0 HA HIS A 17 27.149 17.385 24.959 1.00 0.00 H new ATOM 0 HB2 HIS A 17 29.288 18.734 25.794 1.00 0.00 H new ATOM 0 HB3 HIS A 17 28.536 20.044 24.906 1.00 0.00 H new ATOM 0 HD1 HIS A 17 26.952 17.379 27.267 1.00 0.00 H new ATOM 0 HD2 HIS A 17 27.303 21.547 26.681 1.00 0.00 H new ATOM 0 HE1 HIS A 17 25.583 18.506 29.117 1.00 0.00 H new ATOM 252 N LYS A 18 27.246 19.239 22.241 1.00 0.00 N ATOM 253 CA LYS A 18 26.303 19.790 21.244 1.00 0.00 C ATOM 254 C LYS A 18 25.371 18.680 20.736 1.00 0.00 C ATOM 255 O LYS A 18 24.193 18.940 20.497 1.00 0.00 O ATOM 256 CB LYS A 18 27.014 20.597 20.136 1.00 0.00 C ATOM 257 CG LYS A 18 27.685 19.761 19.032 1.00 0.00 C ATOM 258 CD LYS A 18 28.576 20.609 18.105 1.00 0.00 C ATOM 259 CE LYS A 18 29.135 19.699 17.003 1.00 0.00 C ATOM 260 NZ LYS A 18 30.240 20.316 16.225 1.00 0.00 N ATOM 0 H LYS A 18 28.229 19.290 21.975 1.00 0.00 H new ATOM 0 HA LYS A 18 25.667 20.531 21.728 1.00 0.00 H new ATOM 0 HB2 LYS A 18 26.286 21.262 19.672 1.00 0.00 H new ATOM 0 HB3 LYS A 18 27.772 21.228 20.600 1.00 0.00 H new ATOM 0 HG2 LYS A 18 28.287 18.977 19.491 1.00 0.00 H new ATOM 0 HG3 LYS A 18 26.916 19.266 18.438 1.00 0.00 H new ATOM 0 HD2 LYS A 18 28.000 21.424 17.667 1.00 0.00 H new ATOM 0 HD3 LYS A 18 29.390 21.062 18.672 1.00 0.00 H new ATOM 0 HE2 LYS A 18 29.492 18.774 17.454 1.00 0.00 H new ATOM 0 HE3 LYS A 18 28.328 19.430 16.321 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 30.938 19.587 15.976 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 29.858 20.741 15.356 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 30.698 21.053 16.798 1.00 0.00 H new ATOM 274 N LEU A 19 25.882 17.444 20.613 1.00 0.00 N ATOM 275 CA LEU A 19 25.100 16.279 20.186 1.00 0.00 C ATOM 276 C LEU A 19 24.092 15.888 21.298 1.00 0.00 C ATOM 277 O LEU A 19 23.038 15.356 20.974 1.00 0.00 O ATOM 278 CB LEU A 19 26.065 15.144 19.800 1.00 0.00 C ATOM 279 CG LEU A 19 25.395 13.889 19.213 1.00 0.00 C ATOM 280 CD1 LEU A 19 24.671 14.175 17.897 1.00 0.00 C ATOM 281 CD2 LEU A 19 26.464 12.829 18.938 1.00 0.00 C ATOM 0 H LEU A 19 26.859 17.227 20.810 1.00 0.00 H new ATOM 0 HA LEU A 19 24.504 16.507 19.302 1.00 0.00 H new ATOM 0 HB2 LEU A 19 26.781 15.528 19.073 1.00 0.00 H new ATOM 0 HB3 LEU A 19 26.633 14.854 20.684 1.00 0.00 H new ATOM 0 HG LEU A 19 24.663 13.545 19.944 1.00 0.00 H new ATOM 0 HD11 LEU A 19 24.216 13.257 17.525 1.00 0.00 H new ATOM 0 HD12 LEU A 19 23.896 14.923 18.063 1.00 0.00 H new ATOM 0 HD13 LEU A 19 25.385 14.549 17.163 1.00 0.00 H new ATOM 0 HD21 LEU A 19 25.994 11.938 18.522 1.00 0.00 H new ATOM 0 HD22 LEU A 19 27.191 13.221 18.227 1.00 0.00 H new ATOM 0 HD23 LEU A 19 26.969 12.572 19.869 1.00 0.00 H new ATOM 293 N GLN A 20 24.384 16.154 22.585 1.00 0.00 N ATOM 294 CA GLN A 20 23.491 15.881 23.725 1.00 0.00 C ATOM 295 C GLN A 20 22.374 16.942 23.827 1.00 0.00 C ATOM 296 O GLN A 20 21.232 16.596 24.142 1.00 0.00 O ATOM 297 CB GLN A 20 24.245 15.877 25.057 1.00 0.00 C ATOM 298 CG GLN A 20 25.209 14.706 25.248 1.00 0.00 C ATOM 299 CD GLN A 20 25.833 14.789 26.634 1.00 0.00 C ATOM 300 OE1 GLN A 20 26.723 15.585 26.897 1.00 0.00 O ATOM 301 NE2 GLN A 20 25.344 14.030 27.591 1.00 0.00 N ATOM 0 H GLN A 20 25.269 16.575 22.867 1.00 0.00 H new ATOM 0 HA GLN A 20 23.066 14.895 23.540 1.00 0.00 H new ATOM 0 HB2 GLN A 20 24.806 16.808 25.143 1.00 0.00 H new ATOM 0 HB3 GLN A 20 23.518 15.866 25.869 1.00 0.00 H new ATOM 0 HG2 GLN A 20 24.679 13.761 25.131 1.00 0.00 H new ATOM 0 HG3 GLN A 20 25.986 14.732 24.484 1.00 0.00 H new ATOM 0 HE21 GLN A 20 24.601 13.362 27.383 1.00 0.00 H new ATOM 0 HE22 GLN A 20 25.708 14.109 28.541 1.00 0.00 H new ATOM 310 N THR A 21 22.682 18.226 23.562 1.00 0.00 N ATOM 311 CA THR A 21 21.669 19.302 23.588 1.00 0.00 C ATOM 312 C THR A 21 20.738 19.254 22.372 1.00 0.00 C ATOM 313 O THR A 21 19.539 19.453 22.531 1.00 0.00 O ATOM 314 CB THR A 21 22.299 20.709 23.697 1.00 0.00 C ATOM 315 OG1 THR A 21 23.199 20.970 22.641 1.00 0.00 O ATOM 316 CG2 THR A 21 23.067 20.873 25.013 1.00 0.00 C ATOM 0 H THR A 21 23.622 18.545 23.328 1.00 0.00 H new ATOM 0 HA THR A 21 21.080 19.119 24.487 1.00 0.00 H new ATOM 0 HB THR A 21 21.468 21.412 23.651 1.00 0.00 H new ATOM 0 HG1 THR A 21 23.300 20.165 22.091 1.00 0.00 H new ATOM 0 HG21 THR A 21 23.499 21.873 25.060 1.00 0.00 H new ATOM 0 HG22 THR A 21 22.386 20.732 25.852 1.00 0.00 H new ATOM 0 HG23 THR A 21 23.864 20.131 25.064 1.00 0.00 H new ATOM 324 N TYR A 22 21.265 18.921 21.183 1.00 0.00 N ATOM 325 CA TYR A 22 20.568 18.854 19.883 1.00 0.00 C ATOM 326 C TYR A 22 19.156 18.229 19.975 1.00 0.00 C ATOM 327 O TYR A 22 18.198 18.924 19.624 1.00 0.00 O ATOM 328 CB TYR A 22 21.541 18.272 18.843 1.00 0.00 C ATOM 329 CG TYR A 22 20.966 17.876 17.501 1.00 0.00 C ATOM 330 CD1 TYR A 22 20.722 18.862 16.528 1.00 0.00 C ATOM 331 CD2 TYR A 22 20.804 16.513 17.194 1.00 0.00 C ATOM 332 CE1 TYR A 22 20.296 18.480 15.243 1.00 0.00 C ATOM 333 CE2 TYR A 22 20.383 16.133 15.910 1.00 0.00 C ATOM 334 CZ TYR A 22 20.114 17.115 14.932 1.00 0.00 C ATOM 335 OH TYR A 22 19.726 16.749 13.682 1.00 0.00 O ATOM 0 H TYR A 22 22.251 18.675 21.095 1.00 0.00 H new ATOM 0 HA TYR A 22 20.309 19.851 19.526 1.00 0.00 H new ATOM 0 HB2 TYR A 22 22.328 19.006 18.670 1.00 0.00 H new ATOM 0 HB3 TYR A 22 22.015 17.393 19.279 1.00 0.00 H new ATOM 0 HD1 TYR A 22 20.861 19.906 16.766 1.00 0.00 H new ATOM 0 HD2 TYR A 22 21.003 15.761 17.944 1.00 0.00 H new ATOM 0 HE1 TYR A 22 20.108 19.233 14.492 1.00 0.00 H new ATOM 0 HE2 TYR A 22 20.265 15.087 15.670 1.00 0.00 H new ATOM 0 HH TYR A 22 19.648 15.773 13.636 1.00 0.00 H new ATOM 345 N PRO A 23 18.961 16.995 20.507 1.00 0.00 N ATOM 346 CA PRO A 23 17.640 16.339 20.626 1.00 0.00 C ATOM 347 C PRO A 23 16.590 17.122 21.452 1.00 0.00 C ATOM 348 O PRO A 23 15.402 16.834 21.329 1.00 0.00 O ATOM 349 CB PRO A 23 17.917 14.989 21.312 1.00 0.00 C ATOM 350 CG PRO A 23 19.367 14.682 20.957 1.00 0.00 C ATOM 351 CD PRO A 23 20.006 16.069 20.938 1.00 0.00 C ATOM 0 HA PRO A 23 17.203 16.259 19.631 1.00 0.00 H new ATOM 0 HB2 PRO A 23 17.776 15.054 22.391 1.00 0.00 H new ATOM 0 HB3 PRO A 23 17.245 14.212 20.949 1.00 0.00 H new ATOM 0 HG2 PRO A 23 19.835 14.030 21.694 1.00 0.00 H new ATOM 0 HG3 PRO A 23 19.451 14.184 19.991 1.00 0.00 H new ATOM 0 HD2 PRO A 23 20.381 16.338 21.925 1.00 0.00 H new ATOM 0 HD3 PRO A 23 20.856 16.097 20.256 1.00 0.00 H new ATOM 359 N ARG A 24 16.996 18.090 22.291 1.00 0.00 N ATOM 360 CA ARG A 24 16.117 18.898 23.161 1.00 0.00 C ATOM 361 C ARG A 24 16.062 20.369 22.731 1.00 0.00 C ATOM 362 O ARG A 24 15.058 21.059 22.935 1.00 0.00 O ATOM 363 CB ARG A 24 16.565 18.753 24.628 1.00 0.00 C ATOM 364 CG ARG A 24 15.474 19.102 25.651 1.00 0.00 C ATOM 365 CD ARG A 24 15.996 18.911 27.087 1.00 0.00 C ATOM 366 NE ARG A 24 14.938 19.107 28.097 1.00 0.00 N ATOM 367 CZ ARG A 24 13.981 18.261 28.435 1.00 0.00 C ATOM 368 NH1 ARG A 24 13.887 17.069 27.913 1.00 0.00 N ATOM 369 NH2 ARG A 24 13.084 18.603 29.315 1.00 0.00 N ATOM 0 H ARG A 24 17.980 18.342 22.387 1.00 0.00 H new ATOM 0 HA ARG A 24 15.100 18.517 23.062 1.00 0.00 H new ATOM 0 HB2 ARG A 24 16.893 17.727 24.797 1.00 0.00 H new ATOM 0 HB3 ARG A 24 17.428 19.396 24.799 1.00 0.00 H new ATOM 0 HG2 ARG A 24 15.152 20.134 25.510 1.00 0.00 H new ATOM 0 HG3 ARG A 24 14.601 18.470 25.489 1.00 0.00 H new ATOM 0 HD2 ARG A 24 16.412 17.909 27.190 1.00 0.00 H new ATOM 0 HD3 ARG A 24 16.808 19.614 27.273 1.00 0.00 H new ATOM 0 HE ARG A 24 14.947 19.999 28.592 1.00 0.00 H new ATOM 0 HH11 ARG A 24 14.567 16.762 27.218 1.00 0.00 H new ATOM 0 HH12 ARG A 24 13.133 16.445 28.200 1.00 0.00 H new ATOM 0 HH21 ARG A 24 13.119 19.527 29.746 1.00 0.00 H new ATOM 0 HH22 ARG A 24 12.347 17.947 29.573 1.00 0.00 H new ATOM 383 N THR A 25 17.118 20.867 22.081 1.00 0.00 N ATOM 384 CA THR A 25 17.278 22.242 21.556 1.00 0.00 C ATOM 385 C THR A 25 18.487 22.271 20.612 1.00 0.00 C ATOM 386 O THR A 25 19.640 22.404 21.021 1.00 0.00 O ATOM 387 CB THR A 25 17.317 23.318 22.656 1.00 0.00 C ATOM 388 OG1 THR A 25 17.553 24.613 22.141 1.00 0.00 O ATOM 389 CG2 THR A 25 18.343 23.110 23.775 1.00 0.00 C ATOM 0 H THR A 25 17.939 20.292 21.892 1.00 0.00 H new ATOM 0 HA THR A 25 16.389 22.508 20.984 1.00 0.00 H new ATOM 0 HB THR A 25 16.320 23.218 23.085 1.00 0.00 H new ATOM 0 HG1 THR A 25 17.255 24.653 21.208 1.00 0.00 H new ATOM 0 HG21 THR A 25 18.275 23.931 24.488 1.00 0.00 H new ATOM 0 HG22 THR A 25 18.139 22.168 24.285 1.00 0.00 H new ATOM 0 HG23 THR A 25 19.346 23.082 23.349 1.00 0.00 H new ATOM 397 N ASN A 26 18.228 22.193 19.301 1.00 0.00 N ATOM 398 CA ASN A 26 19.267 22.280 18.260 1.00 0.00 C ATOM 399 C ASN A 26 19.851 23.687 18.165 1.00 0.00 C ATOM 400 O ASN A 26 21.058 23.867 18.030 1.00 0.00 O ATOM 401 CB ASN A 26 18.669 21.790 16.914 1.00 0.00 C ATOM 402 CG ASN A 26 17.476 22.609 16.421 1.00 0.00 C ATOM 403 OD1 ASN A 26 17.615 23.743 15.987 1.00 0.00 O ATOM 404 ND2 ASN A 26 16.275 22.090 16.531 1.00 0.00 N ATOM 0 H ASN A 26 17.287 22.067 18.927 1.00 0.00 H new ATOM 0 HA ASN A 26 20.104 21.633 18.523 1.00 0.00 H new ATOM 0 HB2 ASN A 26 19.449 21.812 16.153 1.00 0.00 H new ATOM 0 HB3 ASN A 26 18.361 20.750 17.024 1.00 0.00 H new ATOM 0 HD21 ASN A 26 15.457 22.633 16.254 1.00 0.00 H new ATOM 0 HD22 ASN A 26 16.160 21.144 16.893 1.00 0.00 H new ATOM 411 N THR A 27 18.990 24.690 18.289 1.00 0.00 N ATOM 412 CA THR A 27 19.199 26.138 18.288 1.00 0.00 C ATOM 413 C THR A 27 18.011 26.780 19.034 1.00 0.00 C ATOM 414 O THR A 27 17.147 26.065 19.559 1.00 0.00 O ATOM 415 CB THR A 27 19.275 26.713 16.858 1.00 0.00 C ATOM 416 OG1 THR A 27 18.083 26.473 16.143 1.00 0.00 O ATOM 417 CG2 THR A 27 20.436 26.183 16.009 1.00 0.00 C ATOM 0 H THR A 27 17.999 24.481 18.408 1.00 0.00 H new ATOM 0 HA THR A 27 20.149 26.359 18.775 1.00 0.00 H new ATOM 0 HB THR A 27 19.439 27.779 17.019 1.00 0.00 H new ATOM 0 HG1 THR A 27 17.889 25.512 16.144 1.00 0.00 H new ATOM 0 HG21 THR A 27 20.405 26.645 15.022 1.00 0.00 H new ATOM 0 HG22 THR A 27 21.382 26.425 16.494 1.00 0.00 H new ATOM 0 HG23 THR A 27 20.348 25.101 15.906 1.00 0.00 H new ATOM 425 N GLY A 28 17.937 28.121 19.118 1.00 0.00 N ATOM 426 CA GLY A 28 16.822 28.820 19.759 1.00 0.00 C ATOM 427 C GLY A 28 17.170 30.095 20.510 1.00 0.00 C ATOM 428 O GLY A 28 17.372 31.154 19.907 1.00 0.00 O ATOM 0 H GLY A 28 18.651 28.745 18.742 1.00 0.00 H new ATOM 0 HA2 GLY A 28 16.085 29.064 18.993 1.00 0.00 H new ATOM 0 HA3 GLY A 28 16.342 28.133 20.456 1.00 0.00 H new ATOM 432 N SER A 29 17.229 29.992 21.840 1.00 0.00 N ATOM 433 CA SER A 29 17.472 31.120 22.766 1.00 0.00 C ATOM 434 C SER A 29 18.941 31.379 23.165 1.00 0.00 C ATOM 435 O SER A 29 19.383 30.920 24.225 1.00 0.00 O ATOM 436 CB SER A 29 16.580 30.943 24.005 1.00 0.00 C ATOM 437 OG SER A 29 15.221 30.726 23.624 1.00 0.00 O ATOM 0 H SER A 29 17.107 29.102 22.323 1.00 0.00 H new ATOM 0 HA SER A 29 17.210 32.020 22.210 1.00 0.00 H new ATOM 0 HB2 SER A 29 16.936 30.100 24.597 1.00 0.00 H new ATOM 0 HB3 SER A 29 16.648 31.828 24.637 1.00 0.00 H new ATOM 0 HG SER A 29 14.670 30.614 24.427 1.00 0.00 H new ATOM 443 N GLY A 30 19.685 32.103 22.319 1.00 0.00 N ATOM 444 CA GLY A 30 21.098 32.488 22.544 1.00 0.00 C ATOM 445 C GLY A 30 22.141 31.807 21.641 1.00 0.00 C ATOM 446 O GLY A 30 21.801 31.161 20.652 1.00 0.00 O ATOM 0 H GLY A 30 19.318 32.450 21.433 1.00 0.00 H new ATOM 0 HA2 GLY A 30 21.184 33.567 22.413 1.00 0.00 H new ATOM 0 HA3 GLY A 30 21.351 32.272 23.582 1.00 0.00 H new ATOM 450 N THR A 31 23.426 32.023 21.963 1.00 0.00 N ATOM 451 CA THR A 31 24.590 31.435 21.295 1.00 0.00 C ATOM 452 C THR A 31 25.596 30.904 22.327 1.00 0.00 C ATOM 453 O THR A 31 25.904 31.638 23.268 1.00 0.00 O ATOM 454 CB THR A 31 25.271 32.434 20.318 1.00 0.00 C ATOM 455 OG1 THR A 31 26.378 31.795 19.709 1.00 0.00 O ATOM 456 CG2 THR A 31 25.801 33.727 20.933 1.00 0.00 C ATOM 0 H THR A 31 23.690 32.640 22.731 1.00 0.00 H new ATOM 0 HA THR A 31 24.232 30.598 20.696 1.00 0.00 H new ATOM 0 HB THR A 31 24.477 32.718 19.627 1.00 0.00 H new ATOM 0 HG1 THR A 31 26.814 32.416 19.089 1.00 0.00 H new ATOM 0 HG21 THR A 31 26.253 34.342 20.155 1.00 0.00 H new ATOM 0 HG22 THR A 31 24.979 34.274 21.395 1.00 0.00 H new ATOM 0 HG23 THR A 31 26.550 33.490 21.689 1.00 0.00 H new ATOM 464 N PRO A 32 26.119 29.663 22.198 1.00 0.00 N ATOM 465 CA PRO A 32 27.077 29.083 23.151 1.00 0.00 C ATOM 466 C PRO A 32 28.371 29.915 23.380 1.00 0.00 C ATOM 467 O PRO A 32 29.015 29.784 24.425 1.00 0.00 O ATOM 468 CB PRO A 32 27.429 27.698 22.590 1.00 0.00 C ATOM 469 CG PRO A 32 26.248 27.344 21.685 1.00 0.00 C ATOM 470 CD PRO A 32 25.805 28.703 21.144 1.00 0.00 C ATOM 0 HA PRO A 32 26.611 29.052 24.136 1.00 0.00 H new ATOM 0 HB2 PRO A 32 28.365 27.721 22.032 1.00 0.00 H new ATOM 0 HB3 PRO A 32 27.552 26.965 23.388 1.00 0.00 H new ATOM 0 HG2 PRO A 32 26.544 26.668 20.883 1.00 0.00 H new ATOM 0 HG3 PRO A 32 25.449 26.851 22.239 1.00 0.00 H new ATOM 0 HD2 PRO A 32 26.330 28.948 20.221 1.00 0.00 H new ATOM 0 HD3 PRO A 32 24.739 28.706 20.915 1.00 0.00 H new HETATM 478 N NH2 A 33 28.787 30.759 22.423 1.00 0.00 N TER 481 NH2 A 33