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= 0.662 K(o=1.7,f=-2.4) USER MOD Set 1.2: A 27 THR OG1 : rot -61:sc= 1.02 USER MOD Set 2.1: A 11 LYS NZ :NH3+ 137:sc= 0.781 (180deg=0) USER MOD Set 2.2: A 14 GLN : amide:sc= 0.699 K(o=1.5,f=-4) USER MOD Set 3.1: A 3 ASN : amide:sc= 1.01 X(o=2.2,f=2.1) USER MOD Set 3.2: A 5 SER OG : rot 107:sc= 0.421 USER MOD Set 3.3: A 6 THR OG1 : rot 180:sc= 0.772 USER MOD Single : A 1 CYS N :NH3+ 149:sc= 0.00974 (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=-0.035) USER MOD Single : A 18 LYS NZ :NH3+ -109:sc= 1.08 (180deg=-0.699!) USER MOD Single : A 20 GLN : amide:sc= 0.958 K(o=0.96,f=0) 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 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 42.282 30.105 26.698 1.00 0.00 N ATOM 2 CA CYS A 1 42.848 28.758 26.466 1.00 0.00 C ATOM 3 C CYS A 1 44.324 28.806 26.847 1.00 0.00 C ATOM 4 O CYS A 1 45.012 29.665 26.314 1.00 0.00 O ATOM 5 CB CYS A 1 42.684 28.325 25.002 1.00 0.00 C ATOM 6 SG CYS A 1 43.657 26.867 24.524 1.00 0.00 S ATOM 0 H1 CYS A 1 41.516 30.282 26.017 1.00 0.00 H new ATOM 0 H2 CYS A 1 41.905 30.161 27.666 1.00 0.00 H new ATOM 0 H3 CYS A 1 43.027 30.820 26.574 1.00 0.00 H new ATOM 0 HA CYS A 1 42.317 28.025 27.073 1.00 0.00 H new ATOM 0 HB2 CYS A 1 41.630 28.118 24.815 1.00 0.00 H new ATOM 0 HB3 CYS A 1 42.964 29.158 24.358 1.00 0.00 H new ATOM 11 N SER A 2 44.816 27.914 27.727 1.00 0.00 N ATOM 12 CA SER A 2 46.223 27.924 28.174 1.00 0.00 C ATOM 13 C SER A 2 47.109 26.782 27.664 1.00 0.00 C ATOM 14 O SER A 2 48.306 26.982 27.486 1.00 0.00 O ATOM 15 CB SER A 2 46.276 27.963 29.716 1.00 0.00 C ATOM 16 OG SER A 2 45.562 29.086 30.181 1.00 0.00 O ATOM 0 H SER A 2 44.255 27.172 28.146 1.00 0.00 H new ATOM 0 HA SER A 2 46.644 28.823 27.724 1.00 0.00 H new ATOM 0 HB2 SER A 2 45.848 27.050 30.129 1.00 0.00 H new ATOM 0 HB3 SER A 2 47.311 28.011 30.054 1.00 0.00 H new ATOM 0 HG SER A 2 45.593 29.111 31.160 1.00 0.00 H new ATOM 22 N ASN A 3 46.543 25.600 27.428 1.00 0.00 N ATOM 23 CA ASN A 3 47.235 24.423 26.874 1.00 0.00 C ATOM 24 C ASN A 3 46.420 23.861 25.711 1.00 0.00 C ATOM 25 O ASN A 3 45.320 23.341 25.914 1.00 0.00 O ATOM 26 CB ASN A 3 47.488 23.334 27.937 1.00 0.00 C ATOM 27 CG ASN A 3 48.073 22.107 27.250 1.00 0.00 C ATOM 28 OD1 ASN A 3 48.957 22.209 26.420 1.00 0.00 O ATOM 29 ND2 ASN A 3 47.541 20.930 27.477 1.00 0.00 N ATOM 0 H ASN A 3 45.557 25.423 27.621 1.00 0.00 H new ATOM 0 HA ASN A 3 48.215 24.744 26.520 1.00 0.00 H new ATOM 0 HB2 ASN A 3 48.174 23.703 28.700 1.00 0.00 H new ATOM 0 HB3 ASN A 3 46.557 23.076 28.443 1.00 0.00 H new ATOM 0 HD21 ASN A 3 47.869 20.114 26.960 1.00 0.00 H new ATOM 0 HD22 ASN A 3 46.799 20.831 28.170 1.00 0.00 H new ATOM 36 N LEU A 4 46.951 23.983 24.484 1.00 0.00 N ATOM 37 CA LEU A 4 46.287 23.586 23.245 1.00 0.00 C ATOM 38 C LEU A 4 45.662 22.174 23.300 1.00 0.00 C ATOM 39 O LEU A 4 44.478 22.034 22.995 1.00 0.00 O ATOM 40 CB LEU A 4 47.272 23.740 22.068 1.00 0.00 C ATOM 41 CG LEU A 4 46.560 23.915 20.713 1.00 0.00 C ATOM 42 CD1 LEU A 4 46.031 25.344 20.549 1.00 0.00 C ATOM 43 CD2 LEU A 4 47.528 23.637 19.566 1.00 0.00 C ATOM 0 H LEU A 4 47.881 24.372 24.329 1.00 0.00 H new ATOM 0 HA LEU A 4 45.439 24.254 23.096 1.00 0.00 H new ATOM 0 HB2 LEU A 4 47.916 24.601 22.249 1.00 0.00 H new ATOM 0 HB3 LEU A 4 47.918 22.863 22.023 1.00 0.00 H new ATOM 0 HG LEU A 4 45.729 23.210 20.690 1.00 0.00 H new ATOM 0 HD11 LEU A 4 45.533 25.439 19.584 1.00 0.00 H new ATOM 0 HD12 LEU A 4 45.321 25.563 21.347 1.00 0.00 H new ATOM 0 HD13 LEU A 4 46.862 26.048 20.600 1.00 0.00 H new ATOM 0 HD21 LEU A 4 47.011 23.764 18.615 1.00 0.00 H new ATOM 0 HD22 LEU A 4 48.365 24.333 19.620 1.00 0.00 H new ATOM 0 HD23 LEU A 4 47.900 22.615 19.643 1.00 0.00 H new ATOM 55 N SER A 5 46.410 21.132 23.720 1.00 0.00 N ATOM 56 CA SER A 5 45.872 19.761 23.793 1.00 0.00 C ATOM 57 C SER A 5 44.686 19.659 24.758 1.00 0.00 C ATOM 58 O SER A 5 43.680 19.028 24.423 1.00 0.00 O ATOM 59 CB SER A 5 46.975 18.735 24.090 1.00 0.00 C ATOM 60 OG SER A 5 47.746 19.060 25.232 1.00 0.00 O ATOM 0 H SER A 5 47.384 21.215 24.012 1.00 0.00 H new ATOM 0 HA SER A 5 45.478 19.513 22.807 1.00 0.00 H new ATOM 0 HB2 SER A 5 46.521 17.754 24.233 1.00 0.00 H new ATOM 0 HB3 SER A 5 47.633 18.658 23.225 1.00 0.00 H new ATOM 0 HG SER A 5 47.510 18.458 25.968 1.00 0.00 H new ATOM 66 N THR A 6 44.734 20.321 25.925 1.00 0.00 N ATOM 67 CA THR A 6 43.601 20.336 26.879 1.00 0.00 C ATOM 68 C THR A 6 42.413 21.075 26.272 1.00 0.00 C ATOM 69 O THR A 6 41.278 20.614 26.415 1.00 0.00 O ATOM 70 CB THR A 6 43.978 20.964 28.231 1.00 0.00 C ATOM 71 OG1 THR A 6 45.095 20.313 28.785 1.00 0.00 O ATOM 72 CG2 THR A 6 42.867 20.837 29.274 1.00 0.00 C ATOM 0 H THR A 6 45.545 20.856 26.236 1.00 0.00 H new ATOM 0 HA THR A 6 43.329 19.298 27.070 1.00 0.00 H new ATOM 0 HB THR A 6 44.173 22.014 28.015 1.00 0.00 H new ATOM 0 HG1 THR A 6 45.322 20.727 29.644 1.00 0.00 H new ATOM 0 HG21 THR A 6 43.190 21.298 30.208 1.00 0.00 H new ATOM 0 HG22 THR A 6 41.970 21.339 28.913 1.00 0.00 H new ATOM 0 HG23 THR A 6 42.648 19.783 29.446 1.00 0.00 H new ATOM 80 N CYS A 7 42.633 22.188 25.556 1.00 0.00 N ATOM 81 CA CYS A 7 41.562 22.930 24.887 1.00 0.00 C ATOM 82 C CYS A 7 40.893 22.056 23.812 1.00 0.00 C ATOM 83 O CYS A 7 39.665 22.056 23.709 1.00 0.00 O ATOM 84 CB CYS A 7 42.111 24.249 24.329 1.00 0.00 C ATOM 85 SG CYS A 7 42.860 25.329 25.579 1.00 0.00 S ATOM 0 H CYS A 7 43.559 22.596 25.427 1.00 0.00 H new ATOM 0 HA CYS A 7 40.784 23.185 25.607 1.00 0.00 H new ATOM 0 HB2 CYS A 7 42.855 24.026 23.565 1.00 0.00 H new ATOM 0 HB3 CYS A 7 41.301 24.788 23.837 1.00 0.00 H new ATOM 90 N VAL A 8 41.668 21.294 23.017 1.00 0.00 N ATOM 91 CA VAL A 8 41.154 20.389 21.979 1.00 0.00 C ATOM 92 C VAL A 8 40.328 19.290 22.623 1.00 0.00 C ATOM 93 O VAL A 8 39.231 18.979 22.165 1.00 0.00 O ATOM 94 CB VAL A 8 42.298 19.829 21.105 1.00 0.00 C ATOM 95 CG1 VAL A 8 41.835 18.711 20.162 1.00 0.00 C ATOM 96 CG2 VAL A 8 42.889 20.940 20.221 1.00 0.00 C ATOM 0 H VAL A 8 42.686 21.292 23.082 1.00 0.00 H new ATOM 0 HA VAL A 8 40.504 20.949 21.307 1.00 0.00 H new ATOM 0 HB VAL A 8 43.034 19.430 21.803 1.00 0.00 H new ATOM 0 HG11 VAL A 8 42.682 18.357 19.574 1.00 0.00 H new ATOM 0 HG12 VAL A 8 41.430 17.886 20.747 1.00 0.00 H new ATOM 0 HG13 VAL A 8 41.064 19.095 19.494 1.00 0.00 H new ATOM 0 HG21 VAL A 8 43.694 20.530 19.611 1.00 0.00 H new ATOM 0 HG22 VAL A 8 42.111 21.342 19.572 1.00 0.00 H new ATOM 0 HG23 VAL A 8 43.282 21.737 20.852 1.00 0.00 H new ATOM 106 N LEU A 9 40.813 18.687 23.724 1.00 0.00 N ATOM 107 CA LEU A 9 40.058 17.650 24.471 1.00 0.00 C ATOM 108 C LEU A 9 38.766 18.253 25.059 1.00 0.00 C ATOM 109 O LEU A 9 37.705 17.654 24.896 1.00 0.00 O ATOM 110 CB LEU A 9 40.942 17.010 25.536 1.00 0.00 C ATOM 111 CG LEU A 9 42.007 16.047 24.960 1.00 0.00 C ATOM 112 CD1 LEU A 9 43.000 15.645 26.050 1.00 0.00 C ATOM 113 CD2 LEU A 9 41.384 14.764 24.396 1.00 0.00 C ATOM 0 H LEU A 9 41.728 18.898 24.122 1.00 0.00 H new ATOM 0 HA LEU A 9 39.761 16.855 23.787 1.00 0.00 H new ATOM 0 HB2 LEU A 9 41.443 17.796 26.101 1.00 0.00 H new ATOM 0 HB3 LEU A 9 40.313 16.464 26.239 1.00 0.00 H new ATOM 0 HG LEU A 9 42.507 16.583 24.153 1.00 0.00 H new ATOM 0 HD11 LEU A 9 43.744 14.967 25.632 1.00 0.00 H new ATOM 0 HD12 LEU A 9 43.496 16.535 26.436 1.00 0.00 H new ATOM 0 HD13 LEU A 9 42.469 15.145 26.860 1.00 0.00 H new ATOM 0 HD21 LEU A 9 42.171 14.120 24.003 1.00 0.00 H new ATOM 0 HD22 LEU A 9 40.848 14.241 25.188 1.00 0.00 H new ATOM 0 HD23 LEU A 9 40.690 15.018 23.595 1.00 0.00 H new ATOM 125 N GLY A 10 38.826 19.474 25.606 1.00 0.00 N ATOM 126 CA GLY A 10 37.665 20.210 26.151 1.00 0.00 C ATOM 127 C GLY A 10 36.625 20.445 25.014 1.00 0.00 C ATOM 128 O GLY A 10 35.432 20.236 25.237 1.00 0.00 O ATOM 0 H GLY A 10 39.700 19.994 25.686 1.00 0.00 H new ATOM 0 HA2 GLY A 10 37.210 19.644 26.964 1.00 0.00 H new ATOM 0 HA3 GLY A 10 37.988 21.164 26.568 1.00 0.00 H new ATOM 132 N LYS A 11 37.103 20.755 23.793 1.00 0.00 N ATOM 133 CA LYS A 11 36.259 20.962 22.618 1.00 0.00 C ATOM 134 C LYS A 11 35.608 19.595 22.248 1.00 0.00 C ATOM 135 O LYS A 11 34.417 19.571 21.973 1.00 0.00 O ATOM 136 CB LYS A 11 37.061 21.509 21.438 1.00 0.00 C ATOM 137 CG LYS A 11 37.119 23.039 21.422 1.00 0.00 C ATOM 138 CD LYS A 11 35.742 23.667 21.149 1.00 0.00 C ATOM 139 CE LYS A 11 35.862 25.087 20.590 1.00 0.00 C ATOM 140 NZ LYS A 11 34.518 25.674 20.399 1.00 0.00 N ATOM 0 H LYS A 11 38.098 20.868 23.601 1.00 0.00 H new ATOM 0 HA LYS A 11 35.492 21.702 22.848 1.00 0.00 H new ATOM 0 HB2 LYS A 11 38.075 21.111 21.478 1.00 0.00 H new ATOM 0 HB3 LYS A 11 36.617 21.157 20.507 1.00 0.00 H new ATOM 0 HG2 LYS A 11 37.497 23.397 22.380 1.00 0.00 H new ATOM 0 HG3 LYS A 11 37.824 23.367 20.658 1.00 0.00 H new ATOM 0 HD2 LYS A 11 35.193 23.044 20.443 1.00 0.00 H new ATOM 0 HD3 LYS A 11 35.163 23.688 22.072 1.00 0.00 H new ATOM 0 HE2 LYS A 11 36.444 25.707 21.272 1.00 0.00 H new ATOM 0 HE3 LYS A 11 36.397 25.068 19.641 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 34.519 26.659 20.732 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 34.269 25.650 19.390 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 33.820 25.126 20.941 1.00 0.00 H new ATOM 154 N LEU A 12 36.347 18.480 22.298 1.00 0.00 N ATOM 155 CA LEU A 12 35.758 17.149 22.005 1.00 0.00 C ATOM 156 C LEU A 12 34.672 16.851 23.073 1.00 0.00 C ATOM 157 O LEU A 12 33.625 16.331 22.696 1.00 0.00 O ATOM 158 CB LEU A 12 36.863 16.078 21.907 1.00 0.00 C ATOM 159 CG LEU A 12 37.659 16.197 20.593 1.00 0.00 C ATOM 160 CD1 LEU A 12 38.906 15.325 20.660 1.00 0.00 C ATOM 161 CD2 LEU A 12 36.844 15.747 19.374 1.00 0.00 C ATOM 0 H LEU A 12 37.339 18.462 22.534 1.00 0.00 H new ATOM 0 HA LEU A 12 35.268 17.137 21.031 1.00 0.00 H new ATOM 0 HB2 LEU A 12 37.542 16.178 22.754 1.00 0.00 H new ATOM 0 HB3 LEU A 12 36.415 15.086 21.972 1.00 0.00 H new ATOM 0 HG LEU A 12 37.915 17.250 20.479 1.00 0.00 H new ATOM 0 HD11 LEU A 12 39.463 15.415 19.727 1.00 0.00 H new ATOM 0 HD12 LEU A 12 39.533 15.650 21.490 1.00 0.00 H new ATOM 0 HD13 LEU A 12 38.615 14.285 20.810 1.00 0.00 H new ATOM 0 HD21 LEU A 12 37.449 15.850 18.473 1.00 0.00 H new ATOM 0 HD22 LEU A 12 36.551 14.704 19.497 1.00 0.00 H new ATOM 0 HD23 LEU A 12 35.952 16.366 19.284 1.00 0.00 H new ATOM 173 N SER A 13 34.871 17.239 24.341 1.00 0.00 N ATOM 174 CA SER A 13 33.867 17.037 25.391 1.00 0.00 C ATOM 175 C SER A 13 32.629 17.920 25.121 1.00 0.00 C ATOM 176 O SER A 13 31.500 17.483 25.311 1.00 0.00 O ATOM 177 CB SER A 13 34.417 17.338 26.792 1.00 0.00 C ATOM 178 OG SER A 13 35.388 16.379 27.132 1.00 0.00 O ATOM 0 H SER A 13 35.724 17.697 24.663 1.00 0.00 H new ATOM 0 HA SER A 13 33.586 15.984 25.365 1.00 0.00 H new ATOM 0 HB2 SER A 13 34.853 18.337 26.816 1.00 0.00 H new ATOM 0 HB3 SER A 13 33.608 17.326 27.522 1.00 0.00 H new ATOM 0 HG SER A 13 35.740 16.573 28.026 1.00 0.00 H new ATOM 184 N GLN A 14 32.832 19.145 24.595 1.00 0.00 N ATOM 185 CA GLN A 14 31.770 20.094 24.186 1.00 0.00 C ATOM 186 C GLN A 14 30.926 19.445 23.089 1.00 0.00 C ATOM 187 O GLN A 14 29.706 19.422 23.201 1.00 0.00 O ATOM 188 CB GLN A 14 32.431 21.439 23.766 1.00 0.00 C ATOM 189 CG GLN A 14 31.462 22.536 23.365 1.00 0.00 C ATOM 190 CD GLN A 14 32.221 23.831 23.026 1.00 0.00 C ATOM 191 OE1 GLN A 14 32.424 24.213 21.874 1.00 0.00 O ATOM 192 NE2 GLN A 14 32.678 24.580 24.010 1.00 0.00 N ATOM 0 H GLN A 14 33.769 19.515 24.437 1.00 0.00 H new ATOM 0 HA GLN A 14 31.091 20.326 25.006 1.00 0.00 H new ATOM 0 HB2 GLN A 14 33.041 21.800 24.594 1.00 0.00 H new ATOM 0 HB3 GLN A 14 33.106 21.249 22.931 1.00 0.00 H new ATOM 0 HG2 GLN A 14 30.877 22.215 22.503 1.00 0.00 H new ATOM 0 HG3 GLN A 14 30.759 22.722 24.177 1.00 0.00 H new ATOM 0 HE21 GLN A 14 32.529 24.296 24.978 1.00 0.00 H new ATOM 0 HE22 GLN A 14 33.180 25.443 23.803 1.00 0.00 H new ATOM 201 N GLU A 15 31.542 18.846 22.061 1.00 0.00 N ATOM 202 CA GLU A 15 30.823 18.137 20.995 1.00 0.00 C ATOM 203 C GLU A 15 30.103 16.897 21.541 1.00 0.00 C ATOM 204 O GLU A 15 28.919 16.689 21.252 1.00 0.00 O ATOM 205 CB GLU A 15 31.747 17.752 19.821 1.00 0.00 C ATOM 206 CG GLU A 15 32.506 18.909 19.161 1.00 0.00 C ATOM 207 CD GLU A 15 31.640 20.150 18.929 1.00 0.00 C ATOM 208 OE1 GLU A 15 30.646 20.073 18.172 1.00 0.00 O ATOM 209 OE2 GLU A 15 31.895 21.217 19.532 1.00 0.00 O ATOM 0 H GLU A 15 32.555 18.840 21.945 1.00 0.00 H new ATOM 0 HA GLU A 15 30.076 18.830 20.608 1.00 0.00 H new ATOM 0 HB2 GLU A 15 32.474 17.023 20.180 1.00 0.00 H new ATOM 0 HB3 GLU A 15 31.147 17.255 19.059 1.00 0.00 H new ATOM 0 HG2 GLU A 15 33.356 19.180 19.787 1.00 0.00 H new ATOM 0 HG3 GLU A 15 32.908 18.572 18.206 1.00 0.00 H new ATOM 216 N LEU A 16 30.758 16.096 22.396 1.00 0.00 N ATOM 217 CA LEU A 16 30.188 14.916 23.041 1.00 0.00 C ATOM 218 C LEU A 16 28.909 15.279 23.827 1.00 0.00 C ATOM 219 O LEU A 16 27.938 14.519 23.841 1.00 0.00 O ATOM 220 CB LEU A 16 31.275 14.283 23.955 1.00 0.00 C ATOM 221 CG LEU A 16 30.918 12.902 24.531 1.00 0.00 C ATOM 222 CD1 LEU A 16 30.970 11.804 23.464 1.00 0.00 C ATOM 223 CD2 LEU A 16 31.919 12.538 25.632 1.00 0.00 C ATOM 0 H LEU A 16 31.729 16.262 22.662 1.00 0.00 H new ATOM 0 HA LEU A 16 29.888 14.186 22.289 1.00 0.00 H new ATOM 0 HB2 LEU A 16 32.200 14.194 23.385 1.00 0.00 H new ATOM 0 HB3 LEU A 16 31.474 14.964 24.782 1.00 0.00 H new ATOM 0 HG LEU A 16 29.902 12.965 24.920 1.00 0.00 H new ATOM 0 HD11 LEU A 16 30.711 10.846 23.915 1.00 0.00 H new ATOM 0 HD12 LEU A 16 30.260 12.035 22.670 1.00 0.00 H new ATOM 0 HD13 LEU A 16 31.976 11.749 23.047 1.00 0.00 H new ATOM 0 HD21 LEU A 16 31.669 11.560 26.042 1.00 0.00 H new ATOM 0 HD22 LEU A 16 32.925 12.510 25.214 1.00 0.00 H new ATOM 0 HD23 LEU A 16 31.876 13.285 26.424 1.00 0.00 H new ATOM 235 N HIS A 17 28.911 16.440 24.484 1.00 0.00 N ATOM 236 CA HIS A 17 27.781 16.971 25.241 1.00 0.00 C ATOM 237 C HIS A 17 26.662 17.389 24.278 1.00 0.00 C ATOM 238 O HIS A 17 25.506 17.006 24.481 1.00 0.00 O ATOM 239 CB HIS A 17 28.286 18.124 26.124 1.00 0.00 C ATOM 240 CG HIS A 17 27.235 18.757 27.006 1.00 0.00 C ATOM 241 ND1 HIS A 17 26.341 19.736 26.632 1.00 0.00 N ATOM 242 CD2 HIS A 17 27.059 18.526 28.343 1.00 0.00 C ATOM 243 CE1 HIS A 17 25.652 20.100 27.729 1.00 0.00 C ATOM 244 NE2 HIS A 17 26.053 19.389 28.795 1.00 0.00 N ATOM 0 H HIS A 17 29.725 17.054 24.503 1.00 0.00 H new ATOM 0 HA HIS A 17 27.352 16.214 25.898 1.00 0.00 H new ATOM 0 HB2 HIS A 17 29.093 17.752 26.755 1.00 0.00 H new ATOM 0 HB3 HIS A 17 28.712 18.894 25.482 1.00 0.00 H new ATOM 0 HD2 HIS A 17 27.599 17.807 28.942 1.00 0.00 H new ATOM 0 HE1 HIS A 17 24.883 20.858 27.749 1.00 0.00 H new ATOM 0 HE2 HIS A 17 25.695 19.463 29.747 1.00 0.00 H new ATOM 252 N LYS A 18 26.990 18.107 23.190 1.00 0.00 N ATOM 253 CA LYS A 18 26.016 18.524 22.154 1.00 0.00 C ATOM 254 C LYS A 18 25.232 17.328 21.615 1.00 0.00 C ATOM 255 O LYS A 18 24.008 17.420 21.539 1.00 0.00 O ATOM 256 CB LYS A 18 26.674 19.225 20.962 1.00 0.00 C ATOM 257 CG LYS A 18 27.215 20.639 21.209 1.00 0.00 C ATOM 258 CD LYS A 18 27.934 21.106 19.932 1.00 0.00 C ATOM 259 CE LYS A 18 28.748 22.385 20.134 1.00 0.00 C ATOM 260 NZ LYS A 18 29.652 22.604 18.984 1.00 0.00 N ATOM 0 H LYS A 18 27.942 18.418 22.999 1.00 0.00 H new ATOM 0 HA LYS A 18 25.350 19.227 22.655 1.00 0.00 H new ATOM 0 HB2 LYS A 18 27.497 18.602 20.612 1.00 0.00 H new ATOM 0 HB3 LYS A 18 25.946 19.275 20.152 1.00 0.00 H new ATOM 0 HG2 LYS A 18 26.401 21.320 21.458 1.00 0.00 H new ATOM 0 HG3 LYS A 18 27.902 20.641 22.055 1.00 0.00 H new ATOM 0 HD2 LYS A 18 28.596 20.313 19.584 1.00 0.00 H new ATOM 0 HD3 LYS A 18 27.196 21.272 19.147 1.00 0.00 H new ATOM 0 HE2 LYS A 18 28.078 23.237 20.246 1.00 0.00 H new ATOM 0 HE3 LYS A 18 29.329 22.313 21.054 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 30.635 22.434 19.278 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 29.402 21.949 18.216 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 29.556 23.584 18.648 1.00 0.00 H new ATOM 274 N LEU A 19 25.902 16.217 21.269 1.00 0.00 N ATOM 275 CA LEU A 19 25.260 14.993 20.752 1.00 0.00 C ATOM 276 C LEU A 19 24.119 14.488 21.650 1.00 0.00 C ATOM 277 O LEU A 19 23.139 13.944 21.148 1.00 0.00 O ATOM 278 CB LEU A 19 26.307 13.874 20.578 1.00 0.00 C ATOM 279 CG LEU A 19 27.399 14.114 19.518 1.00 0.00 C ATOM 280 CD1 LEU A 19 28.454 13.009 19.613 1.00 0.00 C ATOM 281 CD2 LEU A 19 26.846 14.119 18.092 1.00 0.00 C ATOM 0 H LEU A 19 26.917 16.140 21.340 1.00 0.00 H new ATOM 0 HA LEU A 19 24.824 15.256 19.788 1.00 0.00 H new ATOM 0 HB2 LEU A 19 26.794 13.710 21.539 1.00 0.00 H new ATOM 0 HB3 LEU A 19 25.783 12.952 20.325 1.00 0.00 H new ATOM 0 HG LEU A 19 27.827 15.095 19.723 1.00 0.00 H new ATOM 0 HD11 LEU A 19 29.227 13.178 18.863 1.00 0.00 H new ATOM 0 HD12 LEU A 19 28.903 13.019 20.606 1.00 0.00 H new ATOM 0 HD13 LEU A 19 27.984 12.041 19.438 1.00 0.00 H new ATOM 0 HD21 LEU A 19 27.659 14.292 17.387 1.00 0.00 H new ATOM 0 HD22 LEU A 19 26.380 13.157 17.879 1.00 0.00 H new ATOM 0 HD23 LEU A 19 26.104 14.911 17.992 1.00 0.00 H new ATOM 293 N GLN A 20 24.244 14.666 22.967 1.00 0.00 N ATOM 294 CA GLN A 20 23.264 14.227 23.963 1.00 0.00 C ATOM 295 C GLN A 20 22.131 15.250 24.181 1.00 0.00 C ATOM 296 O GLN A 20 20.998 14.849 24.440 1.00 0.00 O ATOM 297 CB GLN A 20 24.014 13.892 25.264 1.00 0.00 C ATOM 298 CG GLN A 20 24.893 12.639 25.080 1.00 0.00 C ATOM 299 CD GLN A 20 25.896 12.443 26.211 1.00 0.00 C ATOM 300 OE1 GLN A 20 25.664 11.727 27.166 1.00 0.00 O ATOM 301 NE2 GLN A 20 27.070 13.028 26.129 1.00 0.00 N ATOM 0 H GLN A 20 25.051 15.132 23.381 1.00 0.00 H new ATOM 0 HA GLN A 20 22.759 13.334 23.595 1.00 0.00 H new ATOM 0 HB2 GLN A 20 24.635 14.738 25.559 1.00 0.00 H new ATOM 0 HB3 GLN A 20 23.299 13.725 26.069 1.00 0.00 H new ATOM 0 HG2 GLN A 20 24.253 11.759 25.013 1.00 0.00 H new ATOM 0 HG3 GLN A 20 25.430 12.715 24.135 1.00 0.00 H new ATOM 0 HE21 GLN A 20 27.284 13.632 25.336 1.00 0.00 H new ATOM 0 HE22 GLN A 20 27.767 12.878 26.858 1.00 0.00 H new ATOM 310 N THR A 21 22.381 16.558 24.020 1.00 0.00 N ATOM 311 CA THR A 21 21.343 17.606 24.149 1.00 0.00 C ATOM 312 C THR A 21 20.580 17.927 22.857 1.00 0.00 C ATOM 313 O THR A 21 19.434 18.375 22.928 1.00 0.00 O ATOM 314 CB THR A 21 21.934 18.914 24.700 1.00 0.00 C ATOM 315 OG1 THR A 21 22.971 19.414 23.884 1.00 0.00 O ATOM 316 CG2 THR A 21 22.505 18.741 26.110 1.00 0.00 C ATOM 0 H THR A 21 23.306 16.925 23.797 1.00 0.00 H new ATOM 0 HA THR A 21 20.624 17.176 24.846 1.00 0.00 H new ATOM 0 HB THR A 21 21.100 19.616 24.718 1.00 0.00 H new ATOM 0 HG1 THR A 21 23.318 20.246 24.269 1.00 0.00 H new ATOM 0 HG21 THR A 21 22.911 19.691 26.457 1.00 0.00 H new ATOM 0 HG22 THR A 21 21.714 18.416 26.786 1.00 0.00 H new ATOM 0 HG23 THR A 21 23.297 17.993 26.092 1.00 0.00 H new ATOM 324 N TYR A 22 21.181 17.670 21.687 1.00 0.00 N ATOM 325 CA TYR A 22 20.625 17.959 20.351 1.00 0.00 C ATOM 326 C TYR A 22 19.154 17.539 20.143 1.00 0.00 C ATOM 327 O TYR A 22 18.386 18.376 19.669 1.00 0.00 O ATOM 328 CB TYR A 22 21.562 17.420 19.260 1.00 0.00 C ATOM 329 CG TYR A 22 21.353 18.028 17.885 1.00 0.00 C ATOM 330 CD1 TYR A 22 21.925 19.282 17.590 1.00 0.00 C ATOM 331 CD2 TYR A 22 20.643 17.325 16.890 1.00 0.00 C ATOM 332 CE1 TYR A 22 21.807 19.828 16.298 1.00 0.00 C ATOM 333 CE2 TYR A 22 20.520 17.871 15.598 1.00 0.00 C ATOM 334 CZ TYR A 22 21.103 19.120 15.298 1.00 0.00 C ATOM 335 OH TYR A 22 21.006 19.626 14.042 1.00 0.00 O ATOM 0 H TYR A 22 22.104 17.238 21.640 1.00 0.00 H new ATOM 0 HA TYR A 22 20.580 19.045 20.271 1.00 0.00 H new ATOM 0 HB2 TYR A 22 22.593 17.596 19.567 1.00 0.00 H new ATOM 0 HB3 TYR A 22 21.430 16.340 19.188 1.00 0.00 H new ATOM 0 HD1 TYR A 22 22.456 19.826 18.358 1.00 0.00 H new ATOM 0 HD2 TYR A 22 20.194 16.370 17.119 1.00 0.00 H new ATOM 0 HE1 TYR A 22 22.253 20.785 16.072 1.00 0.00 H new ATOM 0 HE2 TYR A 22 19.978 17.332 14.835 1.00 0.00 H new ATOM 0 HH TYR A 22 20.489 19.011 13.481 1.00 0.00 H new ATOM 345 N PRO A 23 18.696 16.327 20.546 1.00 0.00 N ATOM 346 CA PRO A 23 17.294 15.908 20.403 1.00 0.00 C ATOM 347 C PRO A 23 16.256 16.824 21.088 1.00 0.00 C ATOM 348 O PRO A 23 15.086 16.778 20.717 1.00 0.00 O ATOM 349 CB PRO A 23 17.218 14.495 20.984 1.00 0.00 C ATOM 350 CG PRO A 23 18.642 13.969 20.842 1.00 0.00 C ATOM 351 CD PRO A 23 19.476 15.221 21.093 1.00 0.00 C ATOM 0 HA PRO A 23 17.028 15.960 19.347 1.00 0.00 H new ATOM 0 HB2 PRO A 23 16.898 14.507 22.026 1.00 0.00 H new ATOM 0 HB3 PRO A 23 16.506 13.876 20.439 1.00 0.00 H new ATOM 0 HG2 PRO A 23 18.860 13.183 21.566 1.00 0.00 H new ATOM 0 HG3 PRO A 23 18.824 13.550 19.852 1.00 0.00 H new ATOM 0 HD2 PRO A 23 19.662 15.361 22.158 1.00 0.00 H new ATOM 0 HD3 PRO A 23 20.449 15.149 20.606 1.00 0.00 H new ATOM 359 N ARG A 24 16.648 17.648 22.080 1.00 0.00 N ATOM 360 CA ARG A 24 15.755 18.608 22.764 1.00 0.00 C ATOM 361 C ARG A 24 16.091 20.054 22.381 1.00 0.00 C ATOM 362 O ARG A 24 15.207 20.904 22.419 1.00 0.00 O ATOM 363 CB ARG A 24 15.748 18.378 24.293 1.00 0.00 C ATOM 364 CG ARG A 24 14.681 19.242 25.000 1.00 0.00 C ATOM 365 CD ARG A 24 14.551 18.981 26.510 1.00 0.00 C ATOM 366 NE ARG A 24 13.605 19.939 27.131 1.00 0.00 N ATOM 367 CZ ARG A 24 12.278 19.906 27.101 1.00 0.00 C ATOM 368 NH1 ARG A 24 11.610 18.842 26.754 1.00 0.00 N ATOM 369 NH2 ARG A 24 11.587 20.961 27.417 1.00 0.00 N ATOM 0 H ARG A 24 17.604 17.667 22.434 1.00 0.00 H new ATOM 0 HA ARG A 24 14.737 18.427 22.420 1.00 0.00 H new ATOM 0 HB2 ARG A 24 15.559 17.325 24.501 1.00 0.00 H new ATOM 0 HB3 ARG A 24 16.732 18.611 24.700 1.00 0.00 H new ATOM 0 HG2 ARG A 24 14.921 20.294 24.845 1.00 0.00 H new ATOM 0 HG3 ARG A 24 13.715 19.063 24.528 1.00 0.00 H new ATOM 0 HD2 ARG A 24 14.206 17.961 26.679 1.00 0.00 H new ATOM 0 HD3 ARG A 24 15.528 19.069 26.984 1.00 0.00 H new ATOM 0 HE ARG A 24 14.024 20.716 27.642 1.00 0.00 H new ATOM 0 HH11 ARG A 24 12.107 17.991 26.492 1.00 0.00 H new ATOM 0 HH12 ARG A 24 10.590 18.861 26.745 1.00 0.00 H new ATOM 0 HH21 ARG A 24 12.064 21.820 27.690 1.00 0.00 H new ATOM 0 HH22 ARG A 24 10.568 20.929 27.392 1.00 0.00 H new ATOM 383 N THR A 25 17.342 20.351 22.015 1.00 0.00 N ATOM 384 CA THR A 25 17.772 21.716 21.649 1.00 0.00 C ATOM 385 C THR A 25 18.898 21.714 20.606 1.00 0.00 C ATOM 386 O THR A 25 20.026 21.311 20.881 1.00 0.00 O ATOM 387 CB THR A 25 18.095 22.551 22.889 1.00 0.00 C ATOM 388 OG1 THR A 25 18.408 23.857 22.475 1.00 0.00 O ATOM 389 CG2 THR A 25 19.229 22.048 23.782 1.00 0.00 C ATOM 0 H THR A 25 18.088 19.658 21.962 1.00 0.00 H new ATOM 0 HA THR A 25 16.929 22.205 21.160 1.00 0.00 H new ATOM 0 HB THR A 25 17.200 22.487 23.508 1.00 0.00 H new ATOM 0 HG1 THR A 25 18.616 24.407 23.259 1.00 0.00 H new ATOM 0 HG21 THR A 25 19.357 22.727 24.625 1.00 0.00 H new ATOM 0 HG22 THR A 25 18.986 21.052 24.152 1.00 0.00 H new ATOM 0 HG23 THR A 25 20.154 22.005 23.206 1.00 0.00 H new ATOM 397 N ASN A 26 18.568 22.149 19.384 1.00 0.00 N ATOM 398 CA ASN A 26 19.491 22.292 18.246 1.00 0.00 C ATOM 399 C ASN A 26 19.914 23.753 18.001 1.00 0.00 C ATOM 400 O ASN A 26 20.918 24.010 17.337 1.00 0.00 O ATOM 401 CB ASN A 26 18.835 21.666 17.002 1.00 0.00 C ATOM 402 CG ASN A 26 17.493 22.297 16.655 1.00 0.00 C ATOM 403 OD1 ASN A 26 17.346 23.503 16.511 1.00 0.00 O ATOM 404 ND2 ASN A 26 16.446 21.511 16.556 1.00 0.00 N ATOM 0 H ASN A 26 17.614 22.422 19.149 1.00 0.00 H new ATOM 0 HA ASN A 26 20.416 21.764 18.477 1.00 0.00 H new ATOM 0 HB2 ASN A 26 19.509 21.769 16.152 1.00 0.00 H new ATOM 0 HB3 ASN A 26 18.695 20.598 17.170 1.00 0.00 H new ATOM 0 HD21 ASN A 26 15.527 21.908 16.362 1.00 0.00 H new ATOM 0 HD22 ASN A 26 16.552 20.503 16.673 1.00 0.00 H new ATOM 411 N THR A 27 19.167 24.717 18.558 1.00 0.00 N ATOM 412 CA THR A 27 19.382 26.173 18.491 1.00 0.00 C ATOM 413 C THR A 27 18.877 26.802 19.791 1.00 0.00 C ATOM 414 O THR A 27 17.880 26.351 20.364 1.00 0.00 O ATOM 415 CB THR A 27 18.649 26.822 17.295 1.00 0.00 C ATOM 416 OG1 THR A 27 17.380 26.258 17.051 1.00 0.00 O ATOM 417 CG2 THR A 27 19.448 26.713 16.003 1.00 0.00 C ATOM 0 H THR A 27 18.338 24.486 19.106 1.00 0.00 H new ATOM 0 HA THR A 27 20.449 26.350 18.355 1.00 0.00 H new ATOM 0 HB THR A 27 18.533 27.866 17.585 1.00 0.00 H new ATOM 0 HG1 THR A 27 17.480 25.306 16.842 1.00 0.00 H new ATOM 0 HG21 THR A 27 18.893 27.183 15.191 1.00 0.00 H new ATOM 0 HG22 THR A 27 20.407 27.216 16.125 1.00 0.00 H new ATOM 0 HG23 THR A 27 19.616 25.662 15.767 1.00 0.00 H new ATOM 425 N GLY A 28 19.575 27.823 20.289 1.00 0.00 N ATOM 426 CA GLY A 28 19.235 28.490 21.542 1.00 0.00 C ATOM 427 C GLY A 28 19.922 29.841 21.728 1.00 0.00 C ATOM 428 O GLY A 28 20.713 30.273 20.891 1.00 0.00 O ATOM 0 H GLY A 28 20.398 28.212 19.829 1.00 0.00 H new ATOM 0 HA2 GLY A 28 18.155 28.633 21.585 1.00 0.00 H new ATOM 0 HA3 GLY A 28 19.504 27.839 22.374 1.00 0.00 H new ATOM 432 N SER A 29 19.582 30.521 22.823 1.00 0.00 N ATOM 433 CA SER A 29 20.163 31.823 23.181 1.00 0.00 C ATOM 434 C SER A 29 21.657 31.679 23.506 1.00 0.00 C ATOM 435 O SER A 29 22.064 30.708 24.157 1.00 0.00 O ATOM 436 CB SER A 29 19.410 32.393 24.387 1.00 0.00 C ATOM 437 OG SER A 29 18.041 32.557 24.054 1.00 0.00 O ATOM 0 H SER A 29 18.891 30.185 23.494 1.00 0.00 H new ATOM 0 HA SER A 29 20.067 32.503 22.335 1.00 0.00 H new ATOM 0 HB2 SER A 29 19.510 31.724 25.241 1.00 0.00 H new ATOM 0 HB3 SER A 29 19.842 33.350 24.680 1.00 0.00 H new ATOM 0 HG SER A 29 17.558 32.920 24.825 1.00 0.00 H new ATOM 443 N GLY A 30 22.485 32.631 23.059 1.00 0.00 N ATOM 444 CA GLY A 30 23.915 32.660 23.336 1.00 0.00 C ATOM 445 C GLY A 30 24.778 33.130 22.165 1.00 0.00 C ATOM 446 O GLY A 30 25.300 34.243 22.203 1.00 0.00 O ATOM 0 H GLY A 30 22.169 33.413 22.486 1.00 0.00 H new ATOM 0 HA2 GLY A 30 24.094 33.315 24.189 1.00 0.00 H new ATOM 0 HA3 GLY A 30 24.236 31.660 23.629 1.00 0.00 H new ATOM 450 N THR A 31 25.002 32.291 21.145 1.00 0.00 N ATOM 451 CA THR A 31 25.850 32.623 19.993 1.00 0.00 C ATOM 452 C THR A 31 25.543 31.758 18.749 1.00 0.00 C ATOM 453 O THR A 31 25.517 30.538 18.871 1.00 0.00 O ATOM 454 CB THR A 31 27.354 32.521 20.399 1.00 0.00 C ATOM 455 OG1 THR A 31 28.193 32.934 19.342 1.00 0.00 O ATOM 456 CG2 THR A 31 27.838 31.152 20.880 1.00 0.00 C ATOM 0 H THR A 31 24.597 31.356 21.096 1.00 0.00 H new ATOM 0 HA THR A 31 25.624 33.649 19.704 1.00 0.00 H new ATOM 0 HB THR A 31 27.419 33.187 21.260 1.00 0.00 H new ATOM 0 HG1 THR A 31 29.130 32.863 19.621 1.00 0.00 H new ATOM 0 HG21 THR A 31 28.897 31.208 21.132 1.00 0.00 H new ATOM 0 HG22 THR A 31 27.270 30.855 21.762 1.00 0.00 H new ATOM 0 HG23 THR A 31 27.692 30.416 20.089 1.00 0.00 H new ATOM 464 N PRO A 32 25.335 32.329 17.545 1.00 0.00 N ATOM 465 CA PRO A 32 25.080 31.572 16.302 1.00 0.00 C ATOM 466 C PRO A 32 26.263 30.688 15.793 1.00 0.00 C ATOM 467 O PRO A 32 26.128 30.043 14.755 1.00 0.00 O ATOM 468 CB PRO A 32 24.776 32.614 15.215 1.00 0.00 C ATOM 469 CG PRO A 32 24.433 33.881 15.990 1.00 0.00 C ATOM 470 CD PRO A 32 25.272 33.756 17.253 1.00 0.00 C ATOM 0 HA PRO A 32 24.267 30.878 16.515 1.00 0.00 H new ATOM 0 HB2 PRO A 32 25.634 32.768 14.561 1.00 0.00 H new ATOM 0 HB3 PRO A 32 23.946 32.298 14.583 1.00 0.00 H new ATOM 0 HG2 PRO A 32 24.686 34.779 15.426 1.00 0.00 H new ATOM 0 HG3 PRO A 32 23.369 33.937 16.218 1.00 0.00 H new ATOM 0 HD2 PRO A 32 26.269 34.169 17.103 1.00 0.00 H new ATOM 0 HD3 PRO A 32 24.820 34.305 18.079 1.00 0.00 H new HETATM 478 N NH2 A 33 27.419 30.662 16.460 1.00 0.00 N TER 481 NH2 A 33