USER MOD reduce.3.24.130724 H: found=0, std=0, add=238, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 237 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= 0.924 K(o=2.1,f=-3!) USER MOD Set 1.2: A 31 THR OG1 : rot 64:sc= 1.2 USER MOD Set 2.1: A 2 SER OG : rot 8:sc= 0.612 USER MOD Set 2.2: A 6 THR OG1 : rot 21:sc= 0.901 USER MOD Single : A 1 CYS N :NH3+ -108:sc= 0.214 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= 0.592 K(o=0.59,f=-6.8!) USER MOD Single : A 5 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 80:sc= 0.00735 USER MOD Single : A 14 GLN : amide:sc= -0.0549 X(o=-0.055,f=-0.37) USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 136:sc= 0.988 (180deg=-0.324!) USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 THR OG1 : rot 73:sc= 0.0769 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 69:sc= 1.24 USER MOD Single : A 27 THR OG1 : rot -79:sc= 0.665 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 17.140 23.284 15.687 1.00 0.00 N ATOM 2 CA CYS A 1 17.395 21.831 15.778 1.00 0.00 C ATOM 3 C CYS A 1 16.057 21.090 15.798 1.00 0.00 C ATOM 4 O CYS A 1 15.030 21.751 15.920 1.00 0.00 O ATOM 5 CB CYS A 1 18.262 21.503 17.013 1.00 0.00 C ATOM 6 SG CYS A 1 17.491 21.916 18.603 1.00 0.00 S ATOM 0 H1 CYS A 1 17.395 23.622 14.737 1.00 0.00 H new ATOM 0 H2 CYS A 1 16.132 23.471 15.862 1.00 0.00 H new ATOM 0 H3 CYS A 1 17.713 23.782 16.398 1.00 0.00 H new ATOM 0 HA CYS A 1 17.959 21.499 14.906 1.00 0.00 H new ATOM 0 HB2 CYS A 1 18.498 20.439 17.003 1.00 0.00 H new ATOM 0 HB3 CYS A 1 19.207 22.040 16.931 1.00 0.00 H new ATOM 11 N SER A 2 16.047 19.760 15.666 1.00 0.00 N ATOM 12 CA SER A 2 14.815 18.942 15.621 1.00 0.00 C ATOM 13 C SER A 2 14.327 18.434 16.986 1.00 0.00 C ATOM 14 O SER A 2 13.127 18.276 17.176 1.00 0.00 O ATOM 15 CB SER A 2 15.015 17.746 14.687 1.00 0.00 C ATOM 16 OG SER A 2 16.208 17.043 15.006 1.00 0.00 O ATOM 0 H SER A 2 16.901 19.208 15.586 1.00 0.00 H new ATOM 0 HA SER A 2 14.040 19.613 15.250 1.00 0.00 H new ATOM 0 HB2 SER A 2 14.161 17.073 14.764 1.00 0.00 H new ATOM 0 HB3 SER A 2 15.057 18.090 13.654 1.00 0.00 H new ATOM 0 HG SER A 2 16.582 17.395 15.840 1.00 0.00 H new ATOM 22 N ASN A 3 15.227 18.183 17.942 1.00 0.00 N ATOM 23 CA ASN A 3 14.904 17.746 19.304 1.00 0.00 C ATOM 24 C ASN A 3 16.061 18.081 20.272 1.00 0.00 C ATOM 25 O ASN A 3 17.095 18.610 19.854 1.00 0.00 O ATOM 26 CB ASN A 3 14.525 16.241 19.305 1.00 0.00 C ATOM 27 CG ASN A 3 15.642 15.305 18.871 1.00 0.00 C ATOM 28 OD1 ASN A 3 16.771 15.405 19.319 1.00 0.00 O ATOM 29 ND2 ASN A 3 15.382 14.348 18.016 1.00 0.00 N ATOM 0 H ASN A 3 16.230 18.281 17.785 1.00 0.00 H new ATOM 0 HA ASN A 3 14.033 18.292 19.666 1.00 0.00 H new ATOM 0 HB2 ASN A 3 14.204 15.962 20.309 1.00 0.00 H new ATOM 0 HB3 ASN A 3 13.670 16.095 18.645 1.00 0.00 H new ATOM 0 HD21 ASN A 3 16.119 13.701 17.735 1.00 0.00 H new ATOM 0 HD22 ASN A 3 14.443 14.249 17.631 1.00 0.00 H new ATOM 36 N LEU A 4 15.887 17.782 21.567 1.00 0.00 N ATOM 37 CA LEU A 4 16.907 18.003 22.604 1.00 0.00 C ATOM 38 C LEU A 4 18.237 17.333 22.228 1.00 0.00 C ATOM 39 O LEU A 4 19.267 18.002 22.173 1.00 0.00 O ATOM 40 CB LEU A 4 16.404 17.483 23.967 1.00 0.00 C ATOM 41 CG LEU A 4 15.137 18.167 24.517 1.00 0.00 C ATOM 42 CD1 LEU A 4 14.680 17.444 25.784 1.00 0.00 C ATOM 43 CD2 LEU A 4 15.374 19.637 24.862 1.00 0.00 C ATOM 0 H LEU A 4 15.024 17.375 21.929 1.00 0.00 H new ATOM 0 HA LEU A 4 17.085 19.076 22.681 1.00 0.00 H new ATOM 0 HB2 LEU A 4 16.208 16.414 23.878 1.00 0.00 H new ATOM 0 HB3 LEU A 4 17.204 17.600 24.698 1.00 0.00 H new ATOM 0 HG LEU A 4 14.378 18.117 23.736 1.00 0.00 H new ATOM 0 HD11 LEU A 4 13.784 17.926 26.175 1.00 0.00 H new ATOM 0 HD12 LEU A 4 14.459 16.403 25.549 1.00 0.00 H new ATOM 0 HD13 LEU A 4 15.471 17.487 26.533 1.00 0.00 H new ATOM 0 HD21 LEU A 4 14.452 20.074 25.245 1.00 0.00 H new ATOM 0 HD22 LEU A 4 16.153 19.712 25.620 1.00 0.00 H new ATOM 0 HD23 LEU A 4 15.686 20.175 23.967 1.00 0.00 H new ATOM 55 N SER A 5 18.217 16.028 21.930 1.00 0.00 N ATOM 56 CA SER A 5 19.397 15.242 21.553 1.00 0.00 C ATOM 57 C SER A 5 20.141 15.806 20.337 1.00 0.00 C ATOM 58 O SER A 5 21.364 15.908 20.393 1.00 0.00 O ATOM 59 CB SER A 5 19.021 13.777 21.339 1.00 0.00 C ATOM 60 OG SER A 5 18.423 13.260 22.515 1.00 0.00 O ATOM 0 H SER A 5 17.359 15.477 21.945 1.00 0.00 H new ATOM 0 HA SER A 5 20.095 15.310 22.388 1.00 0.00 H new ATOM 0 HB2 SER A 5 18.332 13.688 20.500 1.00 0.00 H new ATOM 0 HB3 SER A 5 19.909 13.197 21.086 1.00 0.00 H new ATOM 0 HG SER A 5 18.182 12.321 22.374 1.00 0.00 H new ATOM 66 N THR A 6 19.456 16.223 19.260 1.00 0.00 N ATOM 67 CA THR A 6 20.150 16.822 18.096 1.00 0.00 C ATOM 68 C THR A 6 20.757 18.176 18.468 1.00 0.00 C ATOM 69 O THR A 6 21.834 18.504 17.969 1.00 0.00 O ATOM 70 CB THR A 6 19.296 16.924 16.826 1.00 0.00 C ATOM 71 OG1 THR A 6 18.102 17.651 16.992 1.00 0.00 O ATOM 72 CG2 THR A 6 18.924 15.535 16.314 1.00 0.00 C ATOM 0 H THR A 6 18.442 16.161 19.165 1.00 0.00 H new ATOM 0 HA THR A 6 20.949 16.126 17.841 1.00 0.00 H new ATOM 0 HB THR A 6 19.921 17.461 16.113 1.00 0.00 H new ATOM 0 HG1 THR A 6 18.180 18.234 17.776 1.00 0.00 H new ATOM 0 HG21 THR A 6 18.318 15.630 15.413 1.00 0.00 H new ATOM 0 HG22 THR A 6 19.832 14.977 16.084 1.00 0.00 H new ATOM 0 HG23 THR A 6 18.356 15.005 17.079 1.00 0.00 H new ATOM 80 N CYS A 7 20.142 18.934 19.388 1.00 0.00 N ATOM 81 CA CYS A 7 20.690 20.203 19.849 1.00 0.00 C ATOM 82 C CYS A 7 21.957 19.935 20.687 1.00 0.00 C ATOM 83 O CYS A 7 22.965 20.620 20.509 1.00 0.00 O ATOM 84 CB CYS A 7 19.632 20.995 20.643 1.00 0.00 C ATOM 85 SG CYS A 7 19.029 22.495 19.815 1.00 0.00 S ATOM 0 H CYS A 7 19.257 18.680 19.827 1.00 0.00 H new ATOM 0 HA CYS A 7 20.968 20.816 18.992 1.00 0.00 H new ATOM 0 HB2 CYS A 7 18.783 20.341 20.844 1.00 0.00 H new ATOM 0 HB3 CYS A 7 20.055 21.274 21.608 1.00 0.00 H new ATOM 90 N VAL A 8 21.935 18.921 21.571 1.00 0.00 N ATOM 91 CA VAL A 8 23.080 18.498 22.407 1.00 0.00 C ATOM 92 C VAL A 8 24.207 18.006 21.518 1.00 0.00 C ATOM 93 O VAL A 8 25.318 18.513 21.638 1.00 0.00 O ATOM 94 CB VAL A 8 22.662 17.431 23.446 1.00 0.00 C ATOM 95 CG1 VAL A 8 23.863 16.807 24.178 1.00 0.00 C ATOM 96 CG2 VAL A 8 21.756 18.040 24.524 1.00 0.00 C ATOM 0 H VAL A 8 21.100 18.357 21.730 1.00 0.00 H new ATOM 0 HA VAL A 8 23.436 19.358 22.973 1.00 0.00 H new ATOM 0 HB VAL A 8 22.143 16.662 22.874 1.00 0.00 H new ATOM 0 HG11 VAL A 8 23.508 16.066 24.894 1.00 0.00 H new ATOM 0 HG12 VAL A 8 24.520 16.326 23.454 1.00 0.00 H new ATOM 0 HG13 VAL A 8 24.413 17.587 24.705 1.00 0.00 H new ATOM 0 HG21 VAL A 8 21.476 17.269 25.242 1.00 0.00 H new ATOM 0 HG22 VAL A 8 22.289 18.839 25.039 1.00 0.00 H new ATOM 0 HG23 VAL A 8 20.858 18.445 24.058 1.00 0.00 H new ATOM 106 N LEU A 9 23.942 17.068 20.595 1.00 0.00 N ATOM 107 CA LEU A 9 24.929 16.546 19.641 1.00 0.00 C ATOM 108 C LEU A 9 25.519 17.685 18.793 1.00 0.00 C ATOM 109 O LEU A 9 26.734 17.763 18.651 1.00 0.00 O ATOM 110 CB LEU A 9 24.283 15.484 18.722 1.00 0.00 C ATOM 111 CG LEU A 9 23.949 14.145 19.398 1.00 0.00 C ATOM 112 CD1 LEU A 9 23.078 13.312 18.455 1.00 0.00 C ATOM 113 CD2 LEU A 9 25.202 13.331 19.726 1.00 0.00 C ATOM 0 H LEU A 9 23.020 16.645 20.490 1.00 0.00 H new ATOM 0 HA LEU A 9 25.735 16.079 20.207 1.00 0.00 H new ATOM 0 HB2 LEU A 9 23.366 15.899 18.303 1.00 0.00 H new ATOM 0 HB3 LEU A 9 24.957 15.292 17.887 1.00 0.00 H new ATOM 0 HG LEU A 9 23.432 14.372 20.330 1.00 0.00 H new ATOM 0 HD11 LEU A 9 22.837 12.360 18.928 1.00 0.00 H new ATOM 0 HD12 LEU A 9 22.157 13.853 18.238 1.00 0.00 H new ATOM 0 HD13 LEU A 9 23.619 13.129 17.527 1.00 0.00 H new ATOM 0 HD21 LEU A 9 24.913 12.394 20.202 1.00 0.00 H new ATOM 0 HD22 LEU A 9 25.748 13.118 18.807 1.00 0.00 H new ATOM 0 HD23 LEU A 9 25.839 13.900 20.403 1.00 0.00 H new ATOM 125 N GLY A 10 24.684 18.603 18.279 1.00 0.00 N ATOM 126 CA GLY A 10 25.116 19.758 17.504 1.00 0.00 C ATOM 127 C GLY A 10 26.054 20.652 18.310 1.00 0.00 C ATOM 128 O GLY A 10 27.115 21.035 17.817 1.00 0.00 O ATOM 0 H GLY A 10 23.672 18.554 18.398 1.00 0.00 H new ATOM 0 HA2 GLY A 10 25.621 19.422 16.598 1.00 0.00 H new ATOM 0 HA3 GLY A 10 24.245 20.333 17.189 1.00 0.00 H new ATOM 132 N LYS A 11 25.677 21.008 19.555 1.00 0.00 N ATOM 133 CA LYS A 11 26.506 21.825 20.465 1.00 0.00 C ATOM 134 C LYS A 11 27.799 21.094 20.771 1.00 0.00 C ATOM 135 O LYS A 11 28.849 21.692 20.580 1.00 0.00 O ATOM 136 CB LYS A 11 25.723 22.222 21.728 1.00 0.00 C ATOM 137 CG LYS A 11 24.797 23.421 21.445 1.00 0.00 C ATOM 138 CD LYS A 11 24.041 23.925 22.700 1.00 0.00 C ATOM 139 CE LYS A 11 23.345 25.258 22.368 1.00 0.00 C ATOM 140 NZ LYS A 11 22.705 25.895 23.541 1.00 0.00 N ATOM 0 H LYS A 11 24.782 20.735 19.960 1.00 0.00 H new ATOM 0 HA LYS A 11 26.768 22.762 19.974 1.00 0.00 H new ATOM 0 HB2 LYS A 11 25.132 21.375 22.076 1.00 0.00 H new ATOM 0 HB3 LYS A 11 26.419 22.475 22.528 1.00 0.00 H new ATOM 0 HG2 LYS A 11 25.389 24.239 21.034 1.00 0.00 H new ATOM 0 HG3 LYS A 11 24.072 23.138 20.682 1.00 0.00 H new ATOM 0 HD2 LYS A 11 23.306 23.186 23.018 1.00 0.00 H new ATOM 0 HD3 LYS A 11 24.736 24.060 23.529 1.00 0.00 H new ATOM 0 HE2 LYS A 11 24.077 25.946 21.945 1.00 0.00 H new ATOM 0 HE3 LYS A 11 22.590 25.084 21.601 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 22.256 26.786 23.250 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 21.984 25.256 23.933 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 23.425 26.091 24.266 1.00 0.00 H new ATOM 154 N LEU A 12 27.773 19.837 21.202 1.00 0.00 N ATOM 155 CA LEU A 12 28.983 19.046 21.471 1.00 0.00 C ATOM 156 C LEU A 12 29.889 18.924 20.226 1.00 0.00 C ATOM 157 O LEU A 12 31.101 19.075 20.371 1.00 0.00 O ATOM 158 CB LEU A 12 28.637 17.690 22.072 1.00 0.00 C ATOM 159 CG LEU A 12 28.077 17.764 23.503 1.00 0.00 C ATOM 160 CD1 LEU A 12 27.650 16.366 23.979 1.00 0.00 C ATOM 161 CD2 LEU A 12 29.094 18.304 24.516 1.00 0.00 C ATOM 0 H LEU A 12 26.907 19.328 21.378 1.00 0.00 H new ATOM 0 HA LEU A 12 29.565 19.587 22.217 1.00 0.00 H new ATOM 0 HB2 LEU A 12 27.906 17.196 21.432 1.00 0.00 H new ATOM 0 HB3 LEU A 12 29.531 17.066 22.075 1.00 0.00 H new ATOM 0 HG LEU A 12 27.230 18.448 23.458 1.00 0.00 H new ATOM 0 HD11 LEU A 12 27.255 16.432 24.993 1.00 0.00 H new ATOM 0 HD12 LEU A 12 26.880 15.975 23.314 1.00 0.00 H new ATOM 0 HD13 LEU A 12 28.512 15.699 23.968 1.00 0.00 H new ATOM 0 HD21 LEU A 12 28.641 18.333 25.507 1.00 0.00 H new ATOM 0 HD22 LEU A 12 29.968 17.654 24.536 1.00 0.00 H new ATOM 0 HD23 LEU A 12 29.397 19.310 24.226 1.00 0.00 H new ATOM 173 N SER A 13 29.340 18.797 18.997 1.00 0.00 N ATOM 174 CA SER A 13 30.154 18.753 17.763 1.00 0.00 C ATOM 175 C SER A 13 30.805 20.133 17.559 1.00 0.00 C ATOM 176 O SER A 13 31.942 20.165 17.094 1.00 0.00 O ATOM 177 CB SER A 13 29.313 18.367 16.561 1.00 0.00 C ATOM 178 OG SER A 13 29.025 16.952 16.564 1.00 0.00 O ATOM 0 H SER A 13 28.336 18.723 18.834 1.00 0.00 H new ATOM 0 HA SER A 13 30.927 17.991 17.866 1.00 0.00 H new ATOM 0 HB2 SER A 13 28.381 18.932 16.569 1.00 0.00 H new ATOM 0 HB3 SER A 13 29.839 18.633 15.644 1.00 0.00 H new ATOM 0 HG SER A 13 28.288 16.770 17.183 1.00 0.00 H new ATOM 184 N GLN A 14 30.138 21.230 17.919 1.00 0.00 N ATOM 185 CA GLN A 14 30.706 22.567 17.808 1.00 0.00 C ATOM 186 C GLN A 14 31.840 22.658 18.866 1.00 0.00 C ATOM 187 O GLN A 14 32.920 23.157 18.542 1.00 0.00 O ATOM 188 CB GLN A 14 29.643 23.645 17.981 1.00 0.00 C ATOM 189 CG GLN A 14 30.156 25.075 17.749 1.00 0.00 C ATOM 190 CD GLN A 14 30.436 25.371 16.270 1.00 0.00 C ATOM 191 OE1 GLN A 14 31.459 25.011 15.712 1.00 0.00 O ATOM 192 NE2 GLN A 14 29.555 26.064 15.574 1.00 0.00 N ATOM 0 H GLN A 14 29.190 21.213 18.295 1.00 0.00 H new ATOM 0 HA GLN A 14 31.115 22.740 16.813 1.00 0.00 H new ATOM 0 HB2 GLN A 14 28.824 23.447 17.289 1.00 0.00 H new ATOM 0 HB3 GLN A 14 29.232 23.577 18.988 1.00 0.00 H new ATOM 0 HG2 GLN A 14 29.420 25.786 18.125 1.00 0.00 H new ATOM 0 HG3 GLN A 14 31.069 25.227 18.325 1.00 0.00 H new ATOM 0 HE21 GLN A 14 28.690 26.378 16.015 1.00 0.00 H new ATOM 0 HE22 GLN A 14 29.738 26.285 14.595 1.00 0.00 H new ATOM 201 N GLU A 15 31.654 22.173 20.105 1.00 0.00 N ATOM 202 CA GLU A 15 32.691 22.232 21.141 1.00 0.00 C ATOM 203 C GLU A 15 33.868 21.350 20.697 1.00 0.00 C ATOM 204 O GLU A 15 35.025 21.688 20.929 1.00 0.00 O ATOM 205 CB GLU A 15 32.185 21.760 22.513 1.00 0.00 C ATOM 206 CG GLU A 15 30.989 22.538 23.113 1.00 0.00 C ATOM 207 CD GLU A 15 31.109 24.058 22.987 1.00 0.00 C ATOM 208 OE1 GLU A 15 31.853 24.690 23.772 1.00 0.00 O ATOM 209 OE2 GLU A 15 30.453 24.675 22.125 1.00 0.00 O ATOM 0 H GLU A 15 30.787 21.733 20.412 1.00 0.00 H new ATOM 0 HA GLU A 15 32.996 23.272 21.256 1.00 0.00 H new ATOM 0 HB2 GLU A 15 31.902 20.711 22.430 1.00 0.00 H new ATOM 0 HB3 GLU A 15 33.014 21.812 23.219 1.00 0.00 H new ATOM 0 HG2 GLU A 15 30.073 22.214 22.619 1.00 0.00 H new ATOM 0 HG3 GLU A 15 30.891 22.278 24.167 1.00 0.00 H new ATOM 216 N LEU A 16 33.608 20.257 19.960 1.00 0.00 N ATOM 217 CA LEU A 16 34.639 19.353 19.362 1.00 0.00 C ATOM 218 C LEU A 16 35.450 20.144 18.334 1.00 0.00 C ATOM 219 O LEU A 16 36.664 20.030 18.248 1.00 0.00 O ATOM 220 CB LEU A 16 33.963 18.137 18.767 1.00 0.00 C ATOM 221 CG LEU A 16 34.873 16.889 18.646 1.00 0.00 C ATOM 222 CD1 LEU A 16 35.042 16.190 19.998 1.00 0.00 C ATOM 223 CD2 LEU A 16 34.268 15.863 17.687 1.00 0.00 C ATOM 0 H LEU A 16 32.655 19.959 19.751 1.00 0.00 H new ATOM 0 HA LEU A 16 35.331 18.990 20.122 1.00 0.00 H new ATOM 0 HB2 LEU A 16 33.098 17.882 19.379 1.00 0.00 H new ATOM 0 HB3 LEU A 16 33.587 18.394 17.777 1.00 0.00 H new ATOM 0 HG LEU A 16 35.836 17.244 18.278 1.00 0.00 H new ATOM 0 HD11 LEU A 16 35.686 15.318 19.879 1.00 0.00 H new ATOM 0 HD12 LEU A 16 35.494 16.880 20.711 1.00 0.00 H new ATOM 0 HD13 LEU A 16 34.067 15.873 20.368 1.00 0.00 H new ATOM 0 HD21 LEU A 16 34.926 14.996 17.619 1.00 0.00 H new ATOM 0 HD22 LEU A 16 33.292 15.550 18.058 1.00 0.00 H new ATOM 0 HD23 LEU A 16 34.155 16.311 16.700 1.00 0.00 H new ATOM 235 N HIS A 17 34.781 21.000 17.565 1.00 0.00 N ATOM 236 CA HIS A 17 35.394 21.898 16.565 1.00 0.00 C ATOM 237 C HIS A 17 36.201 23.033 17.313 1.00 0.00 C ATOM 238 O HIS A 17 37.293 23.362 16.849 1.00 0.00 O ATOM 239 CB HIS A 17 34.346 22.461 15.637 1.00 0.00 C ATOM 240 CG HIS A 17 34.885 22.769 14.256 1.00 0.00 C ATOM 241 ND1 HIS A 17 35.861 23.691 13.949 1.00 0.00 N ATOM 242 CD2 HIS A 17 34.510 22.156 13.084 1.00 0.00 C ATOM 243 CE1 HIS A 17 36.061 23.640 12.618 1.00 0.00 C ATOM 244 NE2 HIS A 17 35.253 22.727 12.046 1.00 0.00 N ATOM 0 H HIS A 17 33.767 21.098 17.615 1.00 0.00 H new ATOM 0 HA HIS A 17 36.091 21.336 15.943 1.00 0.00 H new ATOM 0 HB2 HIS A 17 33.525 21.750 15.550 1.00 0.00 H new ATOM 0 HB3 HIS A 17 33.934 23.372 16.072 1.00 0.00 H new ATOM 0 HD2 HIS A 17 33.773 21.373 12.983 1.00 0.00 H new ATOM 0 HE1 HIS A 17 36.773 24.249 12.082 1.00 0.00 H new ATOM 0 HE2 HIS A 17 35.195 22.498 11.054 1.00 0.00 H new ATOM 252 N LYS A 18 35.708 23.527 18.462 1.00 0.00 N ATOM 253 CA LYS A 18 36.428 24.527 19.260 1.00 0.00 C ATOM 254 C LYS A 18 37.736 23.904 19.802 1.00 0.00 C ATOM 255 O LYS A 18 38.769 24.522 19.598 1.00 0.00 O ATOM 256 CB LYS A 18 35.593 25.032 20.444 1.00 0.00 C ATOM 257 CG LYS A 18 34.403 25.930 20.055 1.00 0.00 C ATOM 258 CD LYS A 18 33.662 26.343 21.338 1.00 0.00 C ATOM 259 CE LYS A 18 32.305 26.983 21.038 1.00 0.00 C ATOM 260 NZ LYS A 18 31.543 27.150 22.290 1.00 0.00 N ATOM 0 H LYS A 18 34.810 23.247 18.857 1.00 0.00 H new ATOM 0 HA LYS A 18 36.641 25.376 18.610 1.00 0.00 H new ATOM 0 HB2 LYS A 18 35.216 24.172 20.998 1.00 0.00 H new ATOM 0 HB3 LYS A 18 36.244 25.587 21.120 1.00 0.00 H new ATOM 0 HG2 LYS A 18 34.754 26.812 19.520 1.00 0.00 H new ATOM 0 HG3 LYS A 18 33.730 25.397 19.384 1.00 0.00 H new ATOM 0 HD2 LYS A 18 33.517 25.467 21.971 1.00 0.00 H new ATOM 0 HD3 LYS A 18 34.277 27.045 21.901 1.00 0.00 H new ATOM 0 HE2 LYS A 18 32.448 27.950 20.557 1.00 0.00 H new ATOM 0 HE3 LYS A 18 31.745 26.360 20.341 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 31.103 28.092 22.306 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 30.803 26.421 22.346 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 32.185 27.054 23.103 1.00 0.00 H new ATOM 274 N LEU A 19 37.694 22.700 20.379 1.00 0.00 N ATOM 275 CA LEU A 19 38.913 22.045 20.845 1.00 0.00 C ATOM 276 C LEU A 19 39.849 21.739 19.649 1.00 0.00 C ATOM 277 O LEU A 19 41.061 21.766 19.828 1.00 0.00 O ATOM 278 CB LEU A 19 38.648 20.921 21.861 1.00 0.00 C ATOM 279 CG LEU A 19 37.996 19.622 21.365 1.00 0.00 C ATOM 280 CD1 LEU A 19 39.006 18.647 20.753 1.00 0.00 C ATOM 281 CD2 LEU A 19 37.318 18.911 22.537 1.00 0.00 C ATOM 0 H LEU A 19 36.838 22.166 20.532 1.00 0.00 H new ATOM 0 HA LEU A 19 39.491 22.733 21.462 1.00 0.00 H new ATOM 0 HB2 LEU A 19 39.601 20.659 22.321 1.00 0.00 H new ATOM 0 HB3 LEU A 19 38.015 21.329 22.649 1.00 0.00 H new ATOM 0 HG LEU A 19 37.280 19.908 20.594 1.00 0.00 H new ATOM 0 HD11 LEU A 19 38.488 17.748 20.420 1.00 0.00 H new ATOM 0 HD12 LEU A 19 39.497 19.119 19.902 1.00 0.00 H new ATOM 0 HD13 LEU A 19 39.753 18.380 21.501 1.00 0.00 H new ATOM 0 HD21 LEU A 19 36.855 17.989 22.185 1.00 0.00 H new ATOM 0 HD22 LEU A 19 38.061 18.676 23.299 1.00 0.00 H new ATOM 0 HD23 LEU A 19 36.554 19.561 22.964 1.00 0.00 H new ATOM 293 N GLN A 20 39.310 21.491 18.445 1.00 0.00 N ATOM 294 CA GLN A 20 40.115 21.235 17.219 1.00 0.00 C ATOM 295 C GLN A 20 40.907 22.541 16.935 1.00 0.00 C ATOM 296 O GLN A 20 42.106 22.503 16.680 1.00 0.00 O ATOM 297 CB GLN A 20 39.194 20.828 16.069 1.00 0.00 C ATOM 298 CG GLN A 20 39.926 20.334 14.816 1.00 0.00 C ATOM 299 CD GLN A 20 38.938 20.023 13.683 1.00 0.00 C ATOM 300 OE1 GLN A 20 38.819 20.726 12.691 1.00 0.00 O ATOM 301 NE2 GLN A 20 38.177 18.949 13.774 1.00 0.00 N ATOM 0 H GLN A 20 38.303 21.460 18.284 1.00 0.00 H new ATOM 0 HA GLN A 20 40.816 20.409 17.343 1.00 0.00 H new ATOM 0 HB2 GLN A 20 38.524 20.042 16.417 1.00 0.00 H new ATOM 0 HB3 GLN A 20 38.572 21.681 15.799 1.00 0.00 H new ATOM 0 HG2 GLN A 20 40.637 21.091 14.485 1.00 0.00 H new ATOM 0 HG3 GLN A 20 40.501 19.440 15.056 1.00 0.00 H new ATOM 0 HE21 GLN A 20 38.250 18.340 14.589 1.00 0.00 H new ATOM 0 HE22 GLN A 20 37.516 18.728 13.030 1.00 0.00 H new ATOM 310 N THR A 21 40.249 23.691 17.082 1.00 0.00 N ATOM 311 CA THR A 21 40.870 25.012 16.907 1.00 0.00 C ATOM 312 C THR A 21 41.838 25.294 18.079 1.00 0.00 C ATOM 313 O THR A 21 42.921 25.816 17.821 1.00 0.00 O ATOM 314 CB THR A 21 39.803 26.120 16.848 1.00 0.00 C ATOM 315 OG1 THR A 21 38.940 25.890 15.747 1.00 0.00 O ATOM 316 CG2 THR A 21 40.380 27.524 16.614 1.00 0.00 C ATOM 0 H THR A 21 39.260 23.736 17.328 1.00 0.00 H new ATOM 0 HA THR A 21 41.419 25.008 15.966 1.00 0.00 H new ATOM 0 HB THR A 21 39.303 26.085 17.816 1.00 0.00 H new ATOM 0 HG1 THR A 21 38.349 25.134 15.947 1.00 0.00 H new ATOM 0 HG21 THR A 21 39.568 28.251 16.585 1.00 0.00 H new ATOM 0 HG22 THR A 21 41.064 27.776 17.425 1.00 0.00 H new ATOM 0 HG23 THR A 21 40.918 27.543 15.666 1.00 0.00 H new ATOM 324 N TYR A 22 41.531 24.909 19.323 1.00 0.00 N ATOM 325 CA TYR A 22 42.442 25.062 20.480 1.00 0.00 C ATOM 326 C TYR A 22 43.732 24.263 20.309 1.00 0.00 C ATOM 327 O TYR A 22 44.792 24.805 20.586 1.00 0.00 O ATOM 328 CB TYR A 22 41.758 24.688 21.799 1.00 0.00 C ATOM 329 CG TYR A 22 40.495 25.454 22.208 1.00 0.00 C ATOM 330 CD1 TYR A 22 40.228 26.748 21.715 1.00 0.00 C ATOM 331 CD2 TYR A 22 39.584 24.855 23.106 1.00 0.00 C ATOM 332 CE1 TYR A 22 39.047 27.415 22.076 1.00 0.00 C ATOM 333 CE2 TYR A 22 38.398 25.529 23.472 1.00 0.00 C ATOM 334 CZ TYR A 22 38.121 26.804 22.943 1.00 0.00 C ATOM 335 OH TYR A 22 36.973 27.455 23.265 1.00 0.00 O ATOM 0 H TYR A 22 40.638 24.478 19.564 1.00 0.00 H new ATOM 0 HA TYR A 22 42.705 26.119 20.520 1.00 0.00 H new ATOM 0 HB2 TYR A 22 41.504 23.629 21.752 1.00 0.00 H new ATOM 0 HB3 TYR A 22 42.490 24.805 22.598 1.00 0.00 H new ATOM 0 HD1 TYR A 22 40.936 27.228 21.056 1.00 0.00 H new ATOM 0 HD2 TYR A 22 39.795 23.878 23.514 1.00 0.00 H new ATOM 0 HE1 TYR A 22 38.847 28.402 21.687 1.00 0.00 H new ATOM 0 HE2 TYR A 22 37.704 25.066 24.158 1.00 0.00 H new ATOM 0 HH TYR A 22 36.441 26.899 23.871 1.00 0.00 H new ATOM 345 N LEU A 23 43.679 23.037 19.775 1.00 0.00 N ATOM 346 CA LEU A 23 44.861 22.200 19.481 1.00 0.00 C ATOM 347 C LEU A 23 45.799 22.927 18.492 1.00 0.00 C ATOM 348 O LEU A 23 46.994 23.074 18.762 1.00 0.00 O ATOM 349 CB LEU A 23 44.384 20.840 18.914 1.00 0.00 C ATOM 350 CG LEU A 23 43.865 19.865 19.991 1.00 0.00 C ATOM 351 CD1 LEU A 23 42.910 18.829 19.385 1.00 0.00 C ATOM 352 CD2 LEU A 23 45.026 19.109 20.643 1.00 0.00 C ATOM 0 H LEU A 23 42.799 22.585 19.528 1.00 0.00 H new ATOM 0 HA LEU A 23 45.428 22.020 20.395 1.00 0.00 H new ATOM 0 HB2 LEU A 23 43.592 21.018 18.186 1.00 0.00 H new ATOM 0 HB3 LEU A 23 45.209 20.370 18.379 1.00 0.00 H new ATOM 0 HG LEU A 23 43.339 20.464 20.735 1.00 0.00 H new ATOM 0 HD11 LEU A 23 42.560 18.155 20.167 1.00 0.00 H new ATOM 0 HD12 LEU A 23 42.057 19.339 18.937 1.00 0.00 H new ATOM 0 HD13 LEU A 23 43.433 18.256 18.620 1.00 0.00 H new ATOM 0 HD21 LEU A 23 44.637 18.427 21.399 1.00 0.00 H new ATOM 0 HD22 LEU A 23 45.562 18.541 19.883 1.00 0.00 H new ATOM 0 HD23 LEU A 23 45.706 19.820 21.111 1.00 0.00 H new ATOM 364 N ALA A 24 45.242 23.449 17.397 1.00 0.00 N ATOM 365 CA ALA A 24 45.978 24.222 16.391 1.00 0.00 C ATOM 366 C ALA A 24 46.479 25.579 16.945 1.00 0.00 C ATOM 367 O ALA A 24 47.611 25.989 16.699 1.00 0.00 O ATOM 368 CB ALA A 24 45.044 24.430 15.199 1.00 0.00 C ATOM 0 H ALA A 24 44.251 23.345 17.180 1.00 0.00 H new ATOM 0 HA ALA A 24 46.871 23.673 16.093 1.00 0.00 H new ATOM 0 HB1 ALA A 24 45.560 25.003 14.428 1.00 0.00 H new ATOM 0 HB2 ALA A 24 44.749 23.462 14.795 1.00 0.00 H new ATOM 0 HB3 ALA A 24 44.156 24.974 15.523 1.00 0.00 H new ATOM 374 N THR A 25 45.673 26.280 17.756 1.00 0.00 N ATOM 375 CA THR A 25 46.042 27.575 18.383 1.00 0.00 C ATOM 376 C THR A 25 47.145 27.401 19.417 1.00 0.00 C ATOM 377 O THR A 25 48.044 28.227 19.540 1.00 0.00 O ATOM 378 CB THR A 25 44.846 28.271 19.000 1.00 0.00 C ATOM 379 OG1 THR A 25 43.778 28.351 18.095 1.00 0.00 O ATOM 380 CG2 THR A 25 45.155 29.716 19.388 1.00 0.00 C ATOM 0 H THR A 25 44.734 25.967 18.003 1.00 0.00 H new ATOM 0 HA THR A 25 46.419 28.210 17.582 1.00 0.00 H new ATOM 0 HB THR A 25 44.594 27.674 19.877 1.00 0.00 H new ATOM 0 HG1 THR A 25 43.411 27.455 17.942 1.00 0.00 H new ATOM 0 HG21 THR A 25 44.267 30.173 19.826 1.00 0.00 H new ATOM 0 HG22 THR A 25 45.967 29.732 20.115 1.00 0.00 H new ATOM 0 HG23 THR A 25 45.451 30.276 18.501 1.00 0.00 H new ATOM 388 N ASN A 26 47.129 26.321 20.200 1.00 0.00 N ATOM 389 CA ASN A 26 48.181 26.030 21.183 1.00 0.00 C ATOM 390 C ASN A 26 49.520 25.773 20.460 1.00 0.00 C ATOM 391 O ASN A 26 50.514 26.438 20.754 1.00 0.00 O ATOM 392 CB ASN A 26 47.735 24.866 22.077 1.00 0.00 C ATOM 393 CG ASN A 26 48.637 24.669 23.287 1.00 0.00 C ATOM 394 OD1 ASN A 26 49.813 24.999 23.293 1.00 0.00 O ATOM 395 ND2 ASN A 26 48.129 24.105 24.362 1.00 0.00 N ATOM 0 H ASN A 26 46.387 25.621 20.173 1.00 0.00 H new ATOM 0 HA ASN A 26 48.345 26.887 21.837 1.00 0.00 H new ATOM 0 HB2 ASN A 26 46.715 25.045 22.416 1.00 0.00 H new ATOM 0 HB3 ASN A 26 47.719 23.948 21.489 1.00 0.00 H new ATOM 0 HD21 ASN A 26 48.715 23.950 25.182 1.00 0.00 H new ATOM 0 HD22 ASN A 26 47.149 23.823 24.375 1.00 0.00 H new ATOM 402 N THR A 27 49.538 24.878 19.469 1.00 0.00 N ATOM 403 CA THR A 27 50.743 24.580 18.670 1.00 0.00 C ATOM 404 C THR A 27 51.254 25.785 17.863 1.00 0.00 C ATOM 405 O THR A 27 52.458 25.911 17.669 1.00 0.00 O ATOM 406 CB THR A 27 50.530 23.374 17.764 1.00 0.00 C ATOM 407 OG1 THR A 27 49.313 23.451 17.055 1.00 0.00 O ATOM 408 CG2 THR A 27 50.491 22.061 18.556 1.00 0.00 C ATOM 0 H THR A 27 48.719 24.336 19.193 1.00 0.00 H new ATOM 0 HA THR A 27 51.522 24.338 19.393 1.00 0.00 H new ATOM 0 HB THR A 27 51.376 23.385 17.076 1.00 0.00 H new ATOM 0 HG1 THR A 27 48.574 23.191 17.644 1.00 0.00 H new ATOM 0 HG21 THR A 27 50.337 21.227 17.871 1.00 0.00 H new ATOM 0 HG22 THR A 27 51.435 21.927 19.085 1.00 0.00 H new ATOM 0 HG23 THR A 27 49.673 22.094 19.276 1.00 0.00 H new ATOM 416 N GLY A 28 50.383 26.706 17.422 1.00 0.00 N ATOM 417 CA GLY A 28 50.749 27.863 16.591 1.00 0.00 C ATOM 418 C GLY A 28 50.921 29.187 17.352 1.00 0.00 C ATOM 419 O GLY A 28 51.449 30.137 16.785 1.00 0.00 O ATOM 0 H GLY A 28 49.387 26.666 17.637 1.00 0.00 H new ATOM 0 HA2 GLY A 28 51.680 27.637 16.072 1.00 0.00 H new ATOM 0 HA3 GLY A 28 49.983 27.998 15.827 1.00 0.00 H new ATOM 423 N SER A 29 50.469 29.308 18.600 1.00 0.00 N ATOM 424 CA SER A 29 50.527 30.550 19.393 1.00 0.00 C ATOM 425 C SER A 29 50.749 30.308 20.900 1.00 0.00 C ATOM 426 O SER A 29 51.647 30.910 21.486 1.00 0.00 O ATOM 427 CB SER A 29 49.276 31.398 19.178 1.00 0.00 C ATOM 428 OG SER A 29 49.114 31.675 17.791 1.00 0.00 O ATOM 0 H SER A 29 50.042 28.532 19.105 1.00 0.00 H new ATOM 0 HA SER A 29 51.400 31.092 19.029 1.00 0.00 H new ATOM 0 HB2 SER A 29 48.400 30.873 19.558 1.00 0.00 H new ATOM 0 HB3 SER A 29 49.357 32.330 19.737 1.00 0.00 H new ATOM 0 HG SER A 29 48.309 32.218 17.658 1.00 0.00 H new ATOM 434 N GLY A 30 49.954 29.424 21.510 1.00 0.00 N ATOM 435 CA GLY A 30 49.975 29.103 22.945 1.00 0.00 C ATOM 436 C GLY A 30 51.338 28.665 23.491 1.00 0.00 C ATOM 437 O GLY A 30 51.895 29.316 24.377 1.00 0.00 O ATOM 0 H GLY A 30 49.250 28.890 21.000 1.00 0.00 H new ATOM 0 HA2 GLY A 30 49.641 29.978 23.503 1.00 0.00 H new ATOM 0 HA3 GLY A 30 49.252 28.309 23.135 1.00 0.00 H new ATOM 441 N THR A 31 51.884 27.536 22.999 1.00 0.00 N ATOM 442 CA THR A 31 53.199 26.977 23.441 1.00 0.00 C ATOM 443 C THR A 31 54.387 27.888 23.059 1.00 0.00 C ATOM 444 O THR A 31 55.197 28.162 23.947 1.00 0.00 O ATOM 445 CB THR A 31 53.415 25.559 22.982 1.00 0.00 C ATOM 446 OG1 THR A 31 52.492 24.681 23.584 1.00 0.00 O ATOM 447 CG2 THR A 31 54.785 25.007 23.380 1.00 0.00 C ATOM 0 H THR A 31 51.430 26.974 22.278 1.00 0.00 H new ATOM 0 HA THR A 31 53.156 26.949 24.530 1.00 0.00 H new ATOM 0 HB THR A 31 53.309 25.605 21.898 1.00 0.00 H new ATOM 0 HG1 THR A 31 51.584 24.915 23.299 1.00 0.00 H new ATOM 0 HG21 THR A 31 54.882 23.982 23.022 1.00 0.00 H new ATOM 0 HG22 THR A 31 55.568 25.622 22.937 1.00 0.00 H new ATOM 0 HG23 THR A 31 54.882 25.023 24.466 1.00 0.00 H new ATOM 455 N PRO A 32 54.539 28.373 21.799 1.00 0.00 N ATOM 456 CA PRO A 32 55.631 29.286 21.432 1.00 0.00 C ATOM 457 C PRO A 32 55.653 30.580 22.315 1.00 0.00 C ATOM 458 O PRO A 32 56.717 30.951 22.814 1.00 0.00 O ATOM 459 CB PRO A 32 55.426 29.602 19.930 1.00 0.00 C ATOM 460 CG PRO A 32 54.622 28.413 19.411 1.00 0.00 C ATOM 461 CD PRO A 32 53.724 28.107 20.620 1.00 0.00 C ATOM 0 HA PRO A 32 56.603 28.825 21.609 1.00 0.00 H new ATOM 0 HB2 PRO A 32 54.889 30.540 19.789 1.00 0.00 H new ATOM 0 HB3 PRO A 32 56.378 29.699 19.408 1.00 0.00 H new ATOM 0 HG2 PRO A 32 54.043 28.664 18.522 1.00 0.00 H new ATOM 0 HG3 PRO A 32 55.259 27.569 19.148 1.00 0.00 H new ATOM 0 HD2 PRO A 32 52.832 28.733 20.612 1.00 0.00 H new ATOM 0 HD3 PRO A 32 53.387 27.071 20.604 1.00 0.00 H new HETATM 469 N NH2 A 33 54.511 31.256 22.521 1.00 0.00 N TER 472 NH2 A 33