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= 0.754 K(o=1.8,f=-3.1!) USER MOD Set 1.2: A 27 THR OG1 : rot -68:sc= 1.03 USER MOD Set 2.1: A 11 LYS NZ :NH3+ -163:sc= 1.65 (180deg=0.0692) USER MOD Set 2.2: A 14 GLN : amide:sc= 0.802 K(o=3.6,f=-0.43) USER MOD Set 2.3: A 18 LYS NZ :NH3+ -127:sc= 1.15 (180deg=-0.893!) USER MOD Set 3.1: A 3 ASN : amide:sc= 0.981 K(o=1.9,f=1.3) USER MOD Set 3.2: A 5 SER OG : rot 180:sc= 0.0846 USER MOD Set 3.3: A 6 THR OG1 : rot 180:sc= 0.788 USER MOD Single : A 1 CYS N :NH3+ 136:sc= 0.0394 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 75:sc= 0.621 USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 20 GLN : amide:sc=-0.00778 X(o=-0.0078,f=0) USER MOD Single : A 21 THR OG1 : rot 1:sc= 0.0881 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 43.356 30.003 25.208 1.00 0.00 N ATOM 2 CA CYS A 1 43.922 28.637 25.207 1.00 0.00 C ATOM 3 C CYS A 1 45.431 28.710 25.417 1.00 0.00 C ATOM 4 O CYS A 1 46.041 29.582 24.807 1.00 0.00 O ATOM 5 CB CYS A 1 43.643 27.909 23.888 1.00 0.00 C ATOM 6 SG CYS A 1 44.468 26.283 23.693 1.00 0.00 S ATOM 0 H1 CYS A 1 42.670 30.095 24.431 1.00 0.00 H new ATOM 0 H2 CYS A 1 42.878 30.180 26.115 1.00 0.00 H new ATOM 0 H3 CYS A 1 44.121 30.696 25.079 1.00 0.00 H new ATOM 0 HA CYS A 1 43.447 28.081 26.016 1.00 0.00 H new ATOM 0 HB2 CYS A 1 42.567 27.764 23.794 1.00 0.00 H new ATOM 0 HB3 CYS A 1 43.951 28.554 23.065 1.00 0.00 H new ATOM 11 N SER A 2 46.028 27.850 26.254 1.00 0.00 N ATOM 12 CA SER A 2 47.475 27.874 26.536 1.00 0.00 C ATOM 13 C SER A 2 48.189 26.515 26.331 1.00 0.00 C ATOM 14 O SER A 2 49.412 26.468 26.357 1.00 0.00 O ATOM 15 CB SER A 2 47.788 28.430 27.950 1.00 0.00 C ATOM 16 OG SER A 2 47.695 29.835 27.904 1.00 0.00 O ATOM 0 H SER A 2 45.525 27.118 26.755 1.00 0.00 H new ATOM 0 HA SER A 2 47.880 28.555 25.788 1.00 0.00 H new ATOM 0 HB2 SER A 2 47.086 28.027 28.680 1.00 0.00 H new ATOM 0 HB3 SER A 2 48.786 28.126 28.265 1.00 0.00 H new ATOM 0 HG SER A 2 47.888 30.205 28.791 1.00 0.00 H new ATOM 22 N ASN A 3 47.452 25.425 26.097 1.00 0.00 N ATOM 23 CA ASN A 3 48.007 24.071 25.794 1.00 0.00 C ATOM 24 C ASN A 3 47.025 23.367 24.867 1.00 0.00 C ATOM 25 O ASN A 3 45.916 23.029 25.298 1.00 0.00 O ATOM 26 CB ASN A 3 48.269 23.297 27.084 1.00 0.00 C ATOM 27 CG ASN A 3 48.850 21.935 26.714 1.00 0.00 C ATOM 28 OD1 ASN A 3 49.808 21.841 25.969 1.00 0.00 O ATOM 29 ND2 ASN A 3 48.238 20.850 27.122 1.00 0.00 N ATOM 0 H ASN A 3 46.432 25.443 26.109 1.00 0.00 H new ATOM 0 HA ASN A 3 48.972 24.143 25.293 1.00 0.00 H new ATOM 0 HB2 ASN A 3 48.962 23.845 27.722 1.00 0.00 H new ATOM 0 HB3 ASN A 3 47.345 23.175 27.649 1.00 0.00 H new ATOM 0 HD21 ASN A 3 48.565 19.934 26.815 1.00 0.00 H new ATOM 0 HD22 ASN A 3 47.435 20.922 27.746 1.00 0.00 H new ATOM 36 N LEU A 4 47.424 23.136 23.608 1.00 0.00 N ATOM 37 CA LEU A 4 46.594 22.491 22.587 1.00 0.00 C ATOM 38 C LEU A 4 45.849 21.236 23.019 1.00 0.00 C ATOM 39 O LEU A 4 44.624 21.220 22.919 1.00 0.00 O ATOM 40 CB LEU A 4 47.407 22.294 21.292 1.00 0.00 C ATOM 41 CG LEU A 4 46.530 21.977 20.056 1.00 0.00 C ATOM 42 CD1 LEU A 4 45.723 23.195 19.587 1.00 0.00 C ATOM 43 CD2 LEU A 4 47.414 21.529 18.892 1.00 0.00 C ATOM 0 H LEU A 4 48.349 23.398 23.267 1.00 0.00 H new ATOM 0 HA LEU A 4 45.775 23.185 22.397 1.00 0.00 H new ATOM 0 HB2 LEU A 4 47.986 23.196 21.095 1.00 0.00 H new ATOM 0 HB3 LEU A 4 48.120 21.483 21.440 1.00 0.00 H new ATOM 0 HG LEU A 4 45.839 21.189 20.356 1.00 0.00 H new ATOM 0 HD11 LEU A 4 45.124 22.922 18.718 1.00 0.00 H new ATOM 0 HD12 LEU A 4 45.066 23.527 20.391 1.00 0.00 H new ATOM 0 HD13 LEU A 4 46.405 24.002 19.319 1.00 0.00 H new ATOM 0 HD21 LEU A 4 46.790 21.308 18.026 1.00 0.00 H new ATOM 0 HD22 LEU A 4 48.115 22.325 18.640 1.00 0.00 H new ATOM 0 HD23 LEU A 4 47.967 20.635 19.179 1.00 0.00 H new ATOM 55 N SER A 5 46.536 20.196 23.533 1.00 0.00 N ATOM 56 CA SER A 5 45.888 18.938 23.927 1.00 0.00 C ATOM 57 C SER A 5 44.787 19.137 24.978 1.00 0.00 C ATOM 58 O SER A 5 43.703 18.567 24.834 1.00 0.00 O ATOM 59 CB SER A 5 46.915 17.897 24.374 1.00 0.00 C ATOM 60 OG SER A 5 47.739 18.386 25.423 1.00 0.00 O ATOM 0 H SER A 5 47.545 20.208 23.684 1.00 0.00 H new ATOM 0 HA SER A 5 45.391 18.554 23.036 1.00 0.00 H new ATOM 0 HB2 SER A 5 46.399 16.997 24.707 1.00 0.00 H new ATOM 0 HB3 SER A 5 47.537 17.612 23.525 1.00 0.00 H new ATOM 0 HG SER A 5 48.382 17.694 25.684 1.00 0.00 H new ATOM 66 N THR A 6 45.016 19.978 25.993 1.00 0.00 N ATOM 67 CA THR A 6 44.007 20.285 27.027 1.00 0.00 C ATOM 68 C THR A 6 42.820 21.022 26.391 1.00 0.00 C ATOM 69 O THR A 6 41.668 20.710 26.695 1.00 0.00 O ATOM 70 CB THR A 6 44.593 21.113 28.178 1.00 0.00 C ATOM 71 OG1 THR A 6 45.814 20.562 28.616 1.00 0.00 O ATOM 72 CG2 THR A 6 43.668 21.142 29.396 1.00 0.00 C ATOM 0 H THR A 6 45.902 20.466 26.125 1.00 0.00 H new ATOM 0 HA THR A 6 43.667 19.340 27.451 1.00 0.00 H new ATOM 0 HB THR A 6 44.726 22.120 27.784 1.00 0.00 H new ATOM 0 HG1 THR A 6 46.173 21.104 29.349 1.00 0.00 H new ATOM 0 HG21 THR A 6 44.124 21.740 30.185 1.00 0.00 H new ATOM 0 HG22 THR A 6 42.711 21.581 29.116 1.00 0.00 H new ATOM 0 HG23 THR A 6 43.509 20.126 29.756 1.00 0.00 H new ATOM 80 N CYS A 7 43.077 21.981 25.484 1.00 0.00 N ATOM 81 CA CYS A 7 42.025 22.721 24.764 1.00 0.00 C ATOM 82 C CYS A 7 41.212 21.761 23.869 1.00 0.00 C ATOM 83 O CYS A 7 39.980 21.837 23.858 1.00 0.00 O ATOM 84 CB CYS A 7 42.628 23.875 24.005 1.00 0.00 C ATOM 85 SG CYS A 7 43.513 25.080 25.027 1.00 0.00 S ATOM 0 H CYS A 7 44.023 22.266 25.229 1.00 0.00 H new ATOM 0 HA CYS A 7 41.321 23.150 25.477 1.00 0.00 H new ATOM 0 HB2 CYS A 7 43.316 23.480 23.257 1.00 0.00 H new ATOM 0 HB3 CYS A 7 41.834 24.391 23.466 1.00 0.00 H new ATOM 90 N VAL A 8 41.867 20.784 23.234 1.00 0.00 N ATOM 91 CA VAL A 8 41.231 19.754 22.412 1.00 0.00 C ATOM 92 C VAL A 8 40.346 18.870 23.292 1.00 0.00 C ATOM 93 O VAL A 8 39.215 18.590 22.927 1.00 0.00 O ATOM 94 CB VAL A 8 42.272 18.914 21.612 1.00 0.00 C ATOM 95 CG1 VAL A 8 41.673 17.666 20.956 1.00 0.00 C ATOM 96 CG2 VAL A 8 42.839 19.781 20.478 1.00 0.00 C ATOM 0 H VAL A 8 42.881 20.687 23.280 1.00 0.00 H new ATOM 0 HA VAL A 8 40.606 20.247 21.667 1.00 0.00 H new ATOM 0 HB VAL A 8 43.029 18.597 22.329 1.00 0.00 H new ATOM 0 HG11 VAL A 8 42.453 17.129 20.416 1.00 0.00 H new ATOM 0 HG12 VAL A 8 41.251 17.018 21.724 1.00 0.00 H new ATOM 0 HG13 VAL A 8 40.888 17.962 20.260 1.00 0.00 H new ATOM 0 HG21 VAL A 8 43.569 19.205 19.910 1.00 0.00 H new ATOM 0 HG22 VAL A 8 42.029 20.092 19.818 1.00 0.00 H new ATOM 0 HG23 VAL A 8 43.321 20.662 20.900 1.00 0.00 H new ATOM 106 N LEU A 9 40.772 18.482 24.505 1.00 0.00 N ATOM 107 CA LEU A 9 39.945 17.692 25.458 1.00 0.00 C ATOM 108 C LEU A 9 38.711 18.501 25.881 1.00 0.00 C ATOM 109 O LEU A 9 37.603 17.953 25.966 1.00 0.00 O ATOM 110 CB LEU A 9 40.814 17.254 26.656 1.00 0.00 C ATOM 111 CG LEU A 9 41.640 16.005 26.337 1.00 0.00 C ATOM 112 CD1 LEU A 9 42.851 15.899 27.267 1.00 0.00 C ATOM 113 CD2 LEU A 9 40.798 14.738 26.506 1.00 0.00 C ATOM 0 H LEU A 9 41.701 18.704 24.862 1.00 0.00 H new ATOM 0 HA LEU A 9 39.577 16.786 24.976 1.00 0.00 H new ATOM 0 HB2 LEU A 9 41.482 18.069 26.937 1.00 0.00 H new ATOM 0 HB3 LEU A 9 40.174 17.056 27.516 1.00 0.00 H new ATOM 0 HG LEU A 9 41.973 16.096 25.303 1.00 0.00 H new ATOM 0 HD11 LEU A 9 43.422 15.004 27.021 1.00 0.00 H new ATOM 0 HD12 LEU A 9 43.483 16.778 27.143 1.00 0.00 H new ATOM 0 HD13 LEU A 9 42.512 15.840 28.301 1.00 0.00 H new ATOM 0 HD21 LEU A 9 41.406 13.864 26.274 1.00 0.00 H new ATOM 0 HD22 LEU A 9 40.444 14.671 27.535 1.00 0.00 H new ATOM 0 HD23 LEU A 9 39.944 14.776 25.830 1.00 0.00 H new ATOM 125 N GLY A 10 38.878 19.811 26.113 1.00 0.00 N ATOM 126 CA GLY A 10 37.795 20.722 26.475 1.00 0.00 C ATOM 127 C GLY A 10 36.794 20.776 25.309 1.00 0.00 C ATOM 128 O GLY A 10 35.588 20.698 25.526 1.00 0.00 O ATOM 0 H GLY A 10 39.787 20.270 26.052 1.00 0.00 H new ATOM 0 HA2 GLY A 10 37.300 20.380 27.384 1.00 0.00 H new ATOM 0 HA3 GLY A 10 38.190 21.717 26.682 1.00 0.00 H new ATOM 132 N LYS A 11 37.325 20.829 24.071 1.00 0.00 N ATOM 133 CA LYS A 11 36.542 20.826 22.825 1.00 0.00 C ATOM 134 C LYS A 11 35.832 19.488 22.668 1.00 0.00 C ATOM 135 O LYS A 11 34.636 19.523 22.451 1.00 0.00 O ATOM 136 CB LYS A 11 37.420 21.154 21.598 1.00 0.00 C ATOM 137 CG LYS A 11 37.321 22.630 21.191 1.00 0.00 C ATOM 138 CD LYS A 11 35.933 22.929 20.614 1.00 0.00 C ATOM 139 CE LYS A 11 35.829 24.278 19.906 1.00 0.00 C ATOM 140 NZ LYS A 11 34.457 24.418 19.372 1.00 0.00 N ATOM 0 H LYS A 11 38.331 20.876 23.909 1.00 0.00 H new ATOM 0 HA LYS A 11 35.790 21.613 22.886 1.00 0.00 H new ATOM 0 HB2 LYS A 11 38.459 20.909 21.821 1.00 0.00 H new ATOM 0 HB3 LYS A 11 37.118 20.527 20.759 1.00 0.00 H new ATOM 0 HG2 LYS A 11 37.508 23.266 22.056 1.00 0.00 H new ATOM 0 HG3 LYS A 11 38.088 22.863 20.452 1.00 0.00 H new ATOM 0 HD2 LYS A 11 35.666 22.140 19.911 1.00 0.00 H new ATOM 0 HD3 LYS A 11 35.201 22.897 21.421 1.00 0.00 H new ATOM 0 HE2 LYS A 11 36.051 25.089 20.600 1.00 0.00 H new ATOM 0 HE3 LYS A 11 36.559 24.340 19.099 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 34.439 25.171 18.655 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 34.160 23.520 18.939 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 33.806 24.661 20.146 1.00 0.00 H new ATOM 154 N LEU A 12 36.480 18.334 22.856 1.00 0.00 N ATOM 155 CA LEU A 12 35.849 17.001 22.778 1.00 0.00 C ATOM 156 C LEU A 12 34.626 16.981 23.701 1.00 0.00 C ATOM 157 O LEU A 12 33.554 16.557 23.294 1.00 0.00 O ATOM 158 CB LEU A 12 36.844 15.899 23.183 1.00 0.00 C ATOM 159 CG LEU A 12 37.839 15.468 22.096 1.00 0.00 C ATOM 160 CD1 LEU A 12 38.894 14.540 22.711 1.00 0.00 C ATOM 161 CD2 LEU A 12 37.144 14.694 20.966 1.00 0.00 C ATOM 0 H LEU A 12 37.476 18.293 23.071 1.00 0.00 H new ATOM 0 HA LEU A 12 35.541 16.807 21.751 1.00 0.00 H new ATOM 0 HB2 LEU A 12 37.408 16.245 24.049 1.00 0.00 H new ATOM 0 HB3 LEU A 12 36.278 15.023 23.500 1.00 0.00 H new ATOM 0 HG LEU A 12 38.290 16.373 21.688 1.00 0.00 H new ATOM 0 HD11 LEU A 12 39.602 14.233 21.941 1.00 0.00 H new ATOM 0 HD12 LEU A 12 39.426 15.068 23.503 1.00 0.00 H new ATOM 0 HD13 LEU A 12 38.405 13.659 23.127 1.00 0.00 H new ATOM 0 HD21 LEU A 12 37.880 14.406 20.216 1.00 0.00 H new ATOM 0 HD22 LEU A 12 36.673 13.800 21.374 1.00 0.00 H new ATOM 0 HD23 LEU A 12 36.385 15.326 20.505 1.00 0.00 H new ATOM 173 N SER A 13 34.778 17.489 24.928 1.00 0.00 N ATOM 174 CA SER A 13 33.691 17.598 25.909 1.00 0.00 C ATOM 175 C SER A 13 32.579 18.531 25.398 1.00 0.00 C ATOM 176 O SER A 13 31.402 18.188 25.489 1.00 0.00 O ATOM 177 CB SER A 13 34.232 18.061 27.267 1.00 0.00 C ATOM 178 OG SER A 13 35.322 17.248 27.681 1.00 0.00 O ATOM 0 H SER A 13 35.671 17.841 25.273 1.00 0.00 H new ATOM 0 HA SER A 13 33.252 16.610 26.045 1.00 0.00 H new ATOM 0 HB2 SER A 13 34.553 19.101 27.200 1.00 0.00 H new ATOM 0 HB3 SER A 13 33.438 18.020 28.013 1.00 0.00 H new ATOM 0 HG SER A 13 36.121 17.483 27.164 1.00 0.00 H new ATOM 184 N GLN A 14 32.920 19.706 24.839 1.00 0.00 N ATOM 185 CA GLN A 14 31.971 20.667 24.264 1.00 0.00 C ATOM 186 C GLN A 14 31.190 20.054 23.084 1.00 0.00 C ATOM 187 O GLN A 14 29.965 20.153 23.040 1.00 0.00 O ATOM 188 CB GLN A 14 32.719 21.947 23.829 1.00 0.00 C ATOM 189 CG GLN A 14 31.775 23.068 23.363 1.00 0.00 C ATOM 190 CD GLN A 14 32.534 24.304 22.877 1.00 0.00 C ATOM 191 OE1 GLN A 14 32.767 24.504 21.688 1.00 0.00 O ATOM 192 NE2 GLN A 14 32.926 25.195 23.763 1.00 0.00 N ATOM 0 H GLN A 14 33.889 20.018 24.775 1.00 0.00 H new ATOM 0 HA GLN A 14 31.241 20.929 25.030 1.00 0.00 H new ATOM 0 HB2 GLN A 14 33.321 22.310 24.662 1.00 0.00 H new ATOM 0 HB3 GLN A 14 33.408 21.701 23.021 1.00 0.00 H new ATOM 0 HG2 GLN A 14 31.141 22.695 22.559 1.00 0.00 H new ATOM 0 HG3 GLN A 14 31.116 23.349 24.184 1.00 0.00 H new ATOM 0 HE21 GLN A 14 32.740 25.044 24.755 1.00 0.00 H new ATOM 0 HE22 GLN A 14 33.415 26.036 23.458 1.00 0.00 H new ATOM 201 N GLU A 15 31.881 19.431 22.120 1.00 0.00 N ATOM 202 CA GLU A 15 31.268 18.780 20.964 1.00 0.00 C ATOM 203 C GLU A 15 30.405 17.583 21.426 1.00 0.00 C ATOM 204 O GLU A 15 29.285 17.441 20.932 1.00 0.00 O ATOM 205 CB GLU A 15 32.333 18.400 19.905 1.00 0.00 C ATOM 206 CG GLU A 15 33.250 19.537 19.372 1.00 0.00 C ATOM 207 CD GLU A 15 32.558 20.869 19.029 1.00 0.00 C ATOM 208 OE1 GLU A 15 31.456 20.850 18.448 1.00 0.00 O ATOM 209 OE2 GLU A 15 33.075 21.973 19.342 1.00 0.00 O ATOM 0 H GLU A 15 32.899 19.367 22.126 1.00 0.00 H new ATOM 0 HA GLU A 15 30.597 19.481 20.468 1.00 0.00 H new ATOM 0 HB2 GLU A 15 32.970 17.625 20.331 1.00 0.00 H new ATOM 0 HB3 GLU A 15 31.818 17.956 19.053 1.00 0.00 H new ATOM 0 HG2 GLU A 15 34.019 19.734 20.118 1.00 0.00 H new ATOM 0 HG3 GLU A 15 33.758 19.176 18.478 1.00 0.00 H new ATOM 216 N LEU A 16 30.846 16.775 22.415 1.00 0.00 N ATOM 217 CA LEU A 16 30.073 15.662 22.958 1.00 0.00 C ATOM 218 C LEU A 16 28.820 16.171 23.694 1.00 0.00 C ATOM 219 O LEU A 16 27.772 15.523 23.655 1.00 0.00 O ATOM 220 CB LEU A 16 30.980 14.782 23.893 1.00 0.00 C ATOM 221 CG LEU A 16 30.321 13.487 24.361 1.00 0.00 C ATOM 222 CD1 LEU A 16 30.047 12.511 23.216 1.00 0.00 C ATOM 223 CD2 LEU A 16 31.234 12.783 25.373 1.00 0.00 C ATOM 0 H LEU A 16 31.759 16.887 22.856 1.00 0.00 H new ATOM 0 HA LEU A 16 29.729 15.036 22.135 1.00 0.00 H new ATOM 0 HB2 LEU A 16 31.901 14.538 23.363 1.00 0.00 H new ATOM 0 HB3 LEU A 16 31.262 15.370 24.766 1.00 0.00 H new ATOM 0 HG LEU A 16 29.366 13.767 24.806 1.00 0.00 H new ATOM 0 HD11 LEU A 16 29.578 11.610 23.611 1.00 0.00 H new ATOM 0 HD12 LEU A 16 29.381 12.979 22.491 1.00 0.00 H new ATOM 0 HD13 LEU A 16 30.986 12.248 22.729 1.00 0.00 H new ATOM 0 HD21 LEU A 16 30.763 11.859 25.707 1.00 0.00 H new ATOM 0 HD22 LEU A 16 32.190 12.554 24.902 1.00 0.00 H new ATOM 0 HD23 LEU A 16 31.399 13.436 26.230 1.00 0.00 H new ATOM 235 N HIS A 17 28.879 17.372 24.289 1.00 0.00 N ATOM 236 CA HIS A 17 27.748 18.011 24.938 1.00 0.00 C ATOM 237 C HIS A 17 26.747 18.403 23.865 1.00 0.00 C ATOM 238 O HIS A 17 25.581 18.018 23.947 1.00 0.00 O ATOM 239 CB HIS A 17 28.232 19.210 25.780 1.00 0.00 C ATOM 240 CG HIS A 17 27.233 19.687 26.798 1.00 0.00 C ATOM 241 ND1 HIS A 17 26.129 20.481 26.564 1.00 0.00 N ATOM 242 CD2 HIS A 17 27.313 19.468 28.146 1.00 0.00 C ATOM 243 CE1 HIS A 17 25.562 20.738 27.757 1.00 0.00 C ATOM 244 NE2 HIS A 17 26.256 20.155 28.748 1.00 0.00 N ATOM 0 H HIS A 17 29.734 17.928 24.328 1.00 0.00 H new ATOM 0 HA HIS A 17 27.253 17.332 25.632 1.00 0.00 H new ATOM 0 HB2 HIS A 17 29.153 18.932 26.293 1.00 0.00 H new ATOM 0 HB3 HIS A 17 28.476 20.035 25.111 1.00 0.00 H new ATOM 0 HD2 HIS A 17 28.058 18.872 28.653 1.00 0.00 H new ATOM 0 HE1 HIS A 17 24.671 21.332 27.898 1.00 0.00 H new ATOM 0 HE2 HIS A 17 26.051 20.204 29.746 1.00 0.00 H new ATOM 252 N LYS A 18 27.193 19.092 22.795 1.00 0.00 N ATOM 253 CA LYS A 18 26.354 19.495 21.630 1.00 0.00 C ATOM 254 C LYS A 18 25.662 18.290 21.015 1.00 0.00 C ATOM 255 O LYS A 18 24.453 18.335 20.824 1.00 0.00 O ATOM 256 CB LYS A 18 27.187 20.182 20.551 1.00 0.00 C ATOM 257 CG LYS A 18 27.727 21.586 20.862 1.00 0.00 C ATOM 258 CD LYS A 18 28.714 21.945 19.750 1.00 0.00 C ATOM 259 CE LYS A 18 29.479 23.249 19.965 1.00 0.00 C ATOM 260 NZ LYS A 18 30.588 23.349 18.988 1.00 0.00 N ATOM 0 H LYS A 18 28.164 19.393 22.707 1.00 0.00 H new ATOM 0 HA LYS A 18 25.609 20.195 22.007 1.00 0.00 H new ATOM 0 HB2 LYS A 18 28.036 19.538 20.320 1.00 0.00 H new ATOM 0 HB3 LYS A 18 26.581 20.247 19.648 1.00 0.00 H new ATOM 0 HG2 LYS A 18 26.914 22.311 20.904 1.00 0.00 H new ATOM 0 HG3 LYS A 18 28.219 21.603 21.834 1.00 0.00 H new ATOM 0 HD2 LYS A 18 29.433 21.132 19.646 1.00 0.00 H new ATOM 0 HD3 LYS A 18 28.169 22.011 18.808 1.00 0.00 H new ATOM 0 HE2 LYS A 18 28.806 24.099 19.852 1.00 0.00 H new ATOM 0 HE3 LYS A 18 29.873 23.287 20.981 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 31.479 23.531 19.492 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 30.665 22.457 18.458 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 30.399 24.129 18.327 1.00 0.00 H new ATOM 274 N LEU A 19 26.418 17.217 20.726 1.00 0.00 N ATOM 275 CA LEU A 19 25.948 15.941 20.167 1.00 0.00 C ATOM 276 C LEU A 19 24.778 15.353 20.966 1.00 0.00 C ATOM 277 O LEU A 19 23.860 14.787 20.365 1.00 0.00 O ATOM 278 CB LEU A 19 27.112 14.921 20.128 1.00 0.00 C ATOM 279 CG LEU A 19 28.076 15.063 18.939 1.00 0.00 C ATOM 280 CD1 LEU A 19 29.347 14.252 19.192 1.00 0.00 C ATOM 281 CD2 LEU A 19 27.450 14.538 17.647 1.00 0.00 C ATOM 0 H LEU A 19 27.426 17.218 20.885 1.00 0.00 H new ATOM 0 HA LEU A 19 25.592 16.142 19.157 1.00 0.00 H new ATOM 0 HB2 LEU A 19 27.685 15.014 21.051 1.00 0.00 H new ATOM 0 HB3 LEU A 19 26.691 13.916 20.114 1.00 0.00 H new ATOM 0 HG LEU A 19 28.301 16.124 18.836 1.00 0.00 H new ATOM 0 HD11 LEU A 19 30.022 14.360 18.343 1.00 0.00 H new ATOM 0 HD12 LEU A 19 29.837 14.616 20.095 1.00 0.00 H new ATOM 0 HD13 LEU A 19 29.089 13.201 19.319 1.00 0.00 H new ATOM 0 HD21 LEU A 19 28.158 14.653 16.826 1.00 0.00 H new ATOM 0 HD22 LEU A 19 27.201 13.484 17.766 1.00 0.00 H new ATOM 0 HD23 LEU A 19 26.544 15.102 17.426 1.00 0.00 H new ATOM 293 N GLN A 20 24.790 15.490 22.293 1.00 0.00 N ATOM 294 CA GLN A 20 23.758 14.958 23.175 1.00 0.00 C ATOM 295 C GLN A 20 22.610 15.954 23.412 1.00 0.00 C ATOM 296 O GLN A 20 21.467 15.529 23.611 1.00 0.00 O ATOM 297 CB GLN A 20 24.416 14.432 24.466 1.00 0.00 C ATOM 298 CG GLN A 20 25.278 13.197 24.131 1.00 0.00 C ATOM 299 CD GLN A 20 26.091 12.686 25.312 1.00 0.00 C ATOM 300 OE1 GLN A 20 26.030 11.525 25.677 1.00 0.00 O ATOM 301 NE2 GLN A 20 26.938 13.503 25.896 1.00 0.00 N ATOM 0 H GLN A 20 25.532 15.983 22.790 1.00 0.00 H new ATOM 0 HA GLN A 20 23.269 14.114 22.689 1.00 0.00 H new ATOM 0 HB2 GLN A 20 25.033 15.209 24.916 1.00 0.00 H new ATOM 0 HB3 GLN A 20 23.651 14.169 25.197 1.00 0.00 H new ATOM 0 HG2 GLN A 20 24.629 12.397 23.773 1.00 0.00 H new ATOM 0 HG3 GLN A 20 25.956 13.447 23.315 1.00 0.00 H new ATOM 0 HE21 GLN A 20 26.996 14.477 25.597 1.00 0.00 H new ATOM 0 HE22 GLN A 20 27.538 13.164 26.648 1.00 0.00 H new ATOM 310 N THR A 21 22.826 17.274 23.315 1.00 0.00 N ATOM 311 CA THR A 21 21.749 18.269 23.509 1.00 0.00 C ATOM 312 C THR A 21 20.980 18.529 22.226 1.00 0.00 C ATOM 313 O THR A 21 19.772 18.724 22.279 1.00 0.00 O ATOM 314 CB THR A 21 22.283 19.670 23.979 1.00 0.00 C ATOM 315 OG1 THR A 21 23.316 20.164 23.152 1.00 0.00 O ATOM 316 CG2 THR A 21 22.795 19.625 25.411 1.00 0.00 C ATOM 0 H THR A 21 23.736 17.682 23.103 1.00 0.00 H new ATOM 0 HA THR A 21 21.113 17.827 24.276 1.00 0.00 H new ATOM 0 HB THR A 21 21.427 20.342 23.912 1.00 0.00 H new ATOM 0 HG1 THR A 21 23.490 19.525 22.429 1.00 0.00 H new ATOM 0 HG21 THR A 21 23.156 20.612 25.700 1.00 0.00 H new ATOM 0 HG22 THR A 21 21.986 19.325 26.077 1.00 0.00 H new ATOM 0 HG23 THR A 21 23.610 18.905 25.483 1.00 0.00 H new ATOM 324 N TYR A 22 21.624 18.523 21.045 1.00 0.00 N ATOM 325 CA TYR A 22 21.004 18.701 19.727 1.00 0.00 C ATOM 326 C TYR A 22 19.691 17.944 19.454 1.00 0.00 C ATOM 327 O TYR A 22 18.726 18.598 19.021 1.00 0.00 O ATOM 328 CB TYR A 22 22.064 18.539 18.613 1.00 0.00 C ATOM 329 CG TYR A 22 21.658 18.936 17.199 1.00 0.00 C ATOM 330 CD1 TYR A 22 21.677 20.293 16.826 1.00 0.00 C ATOM 331 CD2 TYR A 22 21.347 17.952 16.233 1.00 0.00 C ATOM 332 CE1 TYR A 22 21.411 20.672 15.496 1.00 0.00 C ATOM 333 CE2 TYR A 22 21.079 18.328 14.905 1.00 0.00 C ATOM 334 CZ TYR A 22 21.124 19.688 14.523 1.00 0.00 C ATOM 335 OH TYR A 22 20.903 20.047 13.226 1.00 0.00 O ATOM 0 H TYR A 22 22.633 18.388 20.985 1.00 0.00 H new ATOM 0 HA TYR A 22 20.638 19.728 19.726 1.00 0.00 H new ATOM 0 HB2 TYR A 22 22.938 19.128 18.891 1.00 0.00 H new ATOM 0 HB3 TYR A 22 22.376 17.495 18.594 1.00 0.00 H new ATOM 0 HD1 TYR A 22 21.897 21.049 17.565 1.00 0.00 H new ATOM 0 HD2 TYR A 22 21.315 16.910 16.515 1.00 0.00 H new ATOM 0 HE1 TYR A 22 21.426 21.716 15.219 1.00 0.00 H new ATOM 0 HE2 TYR A 22 20.837 17.573 14.172 1.00 0.00 H new ATOM 0 HH TYR A 22 20.721 19.246 12.691 1.00 0.00 H new ATOM 345 N PRO A 23 19.568 16.635 19.751 1.00 0.00 N ATOM 346 CA PRO A 23 18.310 15.871 19.595 1.00 0.00 C ATOM 347 C PRO A 23 17.139 16.358 20.451 1.00 0.00 C ATOM 348 O PRO A 23 16.013 15.948 20.216 1.00 0.00 O ATOM 349 CB PRO A 23 18.670 14.428 19.976 1.00 0.00 C ATOM 350 CG PRO A 23 20.180 14.334 19.777 1.00 0.00 C ATOM 351 CD PRO A 23 20.626 15.731 20.210 1.00 0.00 C ATOM 0 HA PRO A 23 17.952 15.989 18.572 1.00 0.00 H new ATOM 0 HB2 PRO A 23 18.393 14.211 21.008 1.00 0.00 H new ATOM 0 HB3 PRO A 23 18.143 13.710 19.347 1.00 0.00 H new ATOM 0 HG2 PRO A 23 20.628 13.551 20.389 1.00 0.00 H new ATOM 0 HG3 PRO A 23 20.446 14.120 18.742 1.00 0.00 H new ATOM 0 HD2 PRO A 23 20.749 15.787 21.292 1.00 0.00 H new ATOM 0 HD3 PRO A 23 21.587 15.992 19.766 1.00 0.00 H new ATOM 359 N ARG A 24 17.363 17.231 21.464 1.00 0.00 N ATOM 360 CA ARG A 24 16.323 17.804 22.349 1.00 0.00 C ATOM 361 C ARG A 24 16.232 19.338 22.265 1.00 0.00 C ATOM 362 O ARG A 24 15.170 19.901 22.506 1.00 0.00 O ATOM 363 CB ARG A 24 16.539 17.272 23.774 1.00 0.00 C ATOM 364 CG ARG A 24 15.404 17.606 24.750 1.00 0.00 C ATOM 365 CD ARG A 24 15.561 16.856 26.088 1.00 0.00 C ATOM 366 NE ARG A 24 14.569 17.286 27.098 1.00 0.00 N ATOM 367 CZ ARG A 24 13.371 16.772 27.339 1.00 0.00 C ATOM 368 NH1 ARG A 24 12.853 15.806 26.636 1.00 0.00 N ATOM 369 NH2 ARG A 24 12.636 17.209 28.318 1.00 0.00 N ATOM 0 H ARG A 24 18.299 17.564 21.693 1.00 0.00 H new ATOM 0 HA ARG A 24 15.343 17.474 22.005 1.00 0.00 H new ATOM 0 HB2 ARG A 24 16.659 16.189 23.731 1.00 0.00 H new ATOM 0 HB3 ARG A 24 17.471 17.681 24.165 1.00 0.00 H new ATOM 0 HG2 ARG A 24 15.388 18.680 24.935 1.00 0.00 H new ATOM 0 HG3 ARG A 24 14.447 17.346 24.298 1.00 0.00 H new ATOM 0 HD2 ARG A 24 15.457 15.785 25.915 1.00 0.00 H new ATOM 0 HD3 ARG A 24 16.566 17.020 26.477 1.00 0.00 H new ATOM 0 HE ARG A 24 14.841 18.077 27.682 1.00 0.00 H new ATOM 0 HH11 ARG A 24 13.374 15.407 25.855 1.00 0.00 H new ATOM 0 HH12 ARG A 24 11.926 15.448 26.866 1.00 0.00 H new ATOM 0 HH21 ARG A 24 12.978 17.960 28.917 1.00 0.00 H new ATOM 0 HH22 ARG A 24 11.717 16.801 28.487 1.00 0.00 H new ATOM 383 N THR A 25 17.304 20.019 21.866 1.00 0.00 N ATOM 384 CA THR A 25 17.386 21.481 21.733 1.00 0.00 C ATOM 385 C THR A 25 18.533 21.894 20.804 1.00 0.00 C ATOM 386 O THR A 25 19.706 21.613 21.059 1.00 0.00 O ATOM 387 CB THR A 25 17.447 22.211 23.086 1.00 0.00 C ATOM 388 OG1 THR A 25 17.630 23.595 22.891 1.00 0.00 O ATOM 389 CG2 THR A 25 18.561 21.750 24.021 1.00 0.00 C ATOM 0 H THR A 25 18.176 19.554 21.615 1.00 0.00 H new ATOM 0 HA THR A 25 16.453 21.800 21.269 1.00 0.00 H new ATOM 0 HB THR A 25 16.493 21.972 23.557 1.00 0.00 H new ATOM 0 HG1 THR A 25 17.665 24.046 23.760 1.00 0.00 H new ATOM 0 HG21 THR A 25 18.520 22.324 24.947 1.00 0.00 H new ATOM 0 HG22 THR A 25 18.433 20.691 24.245 1.00 0.00 H new ATOM 0 HG23 THR A 25 19.527 21.905 23.540 1.00 0.00 H new ATOM 397 N ASN A 26 18.194 22.588 19.706 1.00 0.00 N ATOM 398 CA ASN A 26 19.137 23.108 18.713 1.00 0.00 C ATOM 399 C ASN A 26 19.262 24.648 18.712 1.00 0.00 C ATOM 400 O ASN A 26 20.272 25.180 18.253 1.00 0.00 O ATOM 401 CB ASN A 26 18.732 22.565 17.323 1.00 0.00 C ATOM 402 CG ASN A 26 17.301 22.900 16.920 1.00 0.00 C ATOM 403 OD1 ASN A 26 16.832 24.023 17.038 1.00 0.00 O ATOM 404 ND2 ASN A 26 16.538 21.927 16.487 1.00 0.00 N ATOM 0 H ASN A 26 17.224 22.808 19.481 1.00 0.00 H new ATOM 0 HA ASN A 26 20.134 22.757 18.981 1.00 0.00 H new ATOM 0 HB2 ASN A 26 19.413 22.968 16.574 1.00 0.00 H new ATOM 0 HB3 ASN A 26 18.856 21.482 17.317 1.00 0.00 H new ATOM 0 HD21 ASN A 26 15.562 22.110 16.252 1.00 0.00 H new ATOM 0 HD22 ASN A 26 16.920 20.987 16.385 1.00 0.00 H new ATOM 411 N THR A 27 18.268 25.363 19.246 1.00 0.00 N ATOM 412 CA THR A 27 18.169 26.829 19.300 1.00 0.00 C ATOM 413 C THR A 27 17.515 27.290 20.610 1.00 0.00 C ATOM 414 O THR A 27 16.962 26.481 21.357 1.00 0.00 O ATOM 415 CB THR A 27 17.376 27.378 18.092 1.00 0.00 C ATOM 416 OG1 THR A 27 16.196 26.638 17.877 1.00 0.00 O ATOM 417 CG2 THR A 27 18.190 27.350 16.799 1.00 0.00 C ATOM 0 H THR A 27 17.463 24.910 19.678 1.00 0.00 H new ATOM 0 HA THR A 27 19.183 27.226 19.259 1.00 0.00 H new ATOM 0 HB THR A 27 17.136 28.412 18.342 1.00 0.00 H new ATOM 0 HG1 THR A 27 16.427 25.737 17.569 1.00 0.00 H new ATOM 0 HG21 THR A 27 17.588 27.746 15.981 1.00 0.00 H new ATOM 0 HG22 THR A 27 19.085 27.961 16.919 1.00 0.00 H new ATOM 0 HG23 THR A 27 18.479 26.324 16.573 1.00 0.00 H new ATOM 425 N GLY A 28 17.600 28.597 20.907 1.00 0.00 N ATOM 426 CA GLY A 28 17.091 29.236 22.126 1.00 0.00 C ATOM 427 C GLY A 28 18.228 29.899 22.894 1.00 0.00 C ATOM 428 O GLY A 28 18.987 30.684 22.333 1.00 0.00 O ATOM 0 H GLY A 28 18.045 29.263 20.276 1.00 0.00 H new ATOM 0 HA2 GLY A 28 16.337 29.979 21.867 1.00 0.00 H new ATOM 0 HA3 GLY A 28 16.603 28.493 22.757 1.00 0.00 H new ATOM 432 N SER A 29 18.384 29.579 24.177 1.00 0.00 N ATOM 433 CA SER A 29 19.435 30.098 25.067 1.00 0.00 C ATOM 434 C SER A 29 20.863 29.652 24.689 1.00 0.00 C ATOM 435 O SER A 29 21.317 28.566 25.077 1.00 0.00 O ATOM 436 CB SER A 29 19.143 29.697 26.520 1.00 0.00 C ATOM 437 OG SER A 29 17.838 30.100 26.897 1.00 0.00 O ATOM 0 H SER A 29 17.760 28.925 24.649 1.00 0.00 H new ATOM 0 HA SER A 29 19.410 31.182 24.951 1.00 0.00 H new ATOM 0 HB2 SER A 29 19.242 28.617 26.632 1.00 0.00 H new ATOM 0 HB3 SER A 29 19.877 30.155 27.184 1.00 0.00 H new ATOM 0 HG SER A 29 17.669 29.835 27.825 1.00 0.00 H new ATOM 443 N GLY A 30 21.543 30.449 23.851 1.00 0.00 N ATOM 444 CA GLY A 30 22.904 30.183 23.357 1.00 0.00 C ATOM 445 C GLY A 30 23.514 31.374 22.620 1.00 0.00 C ATOM 446 O GLY A 30 23.812 32.399 23.228 1.00 0.00 O ATOM 0 H GLY A 30 21.152 31.319 23.488 1.00 0.00 H new ATOM 0 HA2 GLY A 30 23.544 29.916 24.198 1.00 0.00 H new ATOM 0 HA3 GLY A 30 22.880 29.322 22.689 1.00 0.00 H new ATOM 450 N THR A 31 23.708 31.263 21.303 1.00 0.00 N ATOM 451 CA THR A 31 24.230 32.321 20.403 1.00 0.00 C ATOM 452 C THR A 31 23.557 32.234 19.015 1.00 0.00 C ATOM 453 O THR A 31 23.784 31.252 18.304 1.00 0.00 O ATOM 454 CB THR A 31 25.762 32.301 20.339 1.00 0.00 C ATOM 455 OG1 THR A 31 26.257 33.378 19.577 1.00 0.00 O ATOM 456 CG2 THR A 31 26.436 31.032 19.805 1.00 0.00 C ATOM 0 H THR A 31 23.499 30.399 20.803 1.00 0.00 H new ATOM 0 HA THR A 31 23.967 33.294 20.818 1.00 0.00 H new ATOM 0 HB THR A 31 26.021 32.364 21.396 1.00 0.00 H new ATOM 0 HG1 THR A 31 27.236 33.341 19.555 1.00 0.00 H new ATOM 0 HG21 THR A 31 27.518 31.162 19.818 1.00 0.00 H new ATOM 0 HG22 THR A 31 26.165 30.184 20.434 1.00 0.00 H new ATOM 0 HG23 THR A 31 26.105 30.847 18.783 1.00 0.00 H new ATOM 464 N PRO A 32 22.605 33.134 18.660 1.00 0.00 N ATOM 465 CA PRO A 32 21.846 33.085 17.389 1.00 0.00 C ATOM 466 C PRO A 32 22.652 33.154 16.068 1.00 0.00 C ATOM 467 O PRO A 32 22.070 33.189 14.993 1.00 0.00 O ATOM 468 CB PRO A 32 20.868 34.275 17.442 1.00 0.00 C ATOM 469 CG PRO A 32 20.740 34.599 18.920 1.00 0.00 C ATOM 470 CD PRO A 32 22.145 34.266 19.446 1.00 0.00 C ATOM 0 HA PRO A 32 21.384 32.099 17.343 1.00 0.00 H new ATOM 0 HB2 PRO A 32 21.250 35.128 16.881 1.00 0.00 H new ATOM 0 HB3 PRO A 32 19.903 34.015 17.008 1.00 0.00 H new ATOM 0 HG2 PRO A 32 20.479 35.644 19.087 1.00 0.00 H new ATOM 0 HG3 PRO A 32 19.971 33.997 19.404 1.00 0.00 H new ATOM 0 HD2 PRO A 32 22.816 35.118 19.335 1.00 0.00 H new ATOM 0 HD3 PRO A 32 22.117 34.019 20.507 1.00 0.00 H new HETATM 478 N NH2 A 33 23.981 33.186 16.081 1.00 0.00 N TER 481 NH2 A 33