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 2 SER OG : rot -81:sc= 1.01 USER MOD Set 1.2: A 6 THR OG1 : rot -162:sc= 1.55 USER MOD Single : A 1 CYS N :NH3+ -146:sc= 0.226 (180deg=0.025) USER MOD Single : A 3 ASN : amide:sc= 0.553 K(o=0.55,f=-6.9!) USER MOD Single : A 5 SER OG : rot 180:sc=0.000984 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 60:sc= 1.21 USER MOD Single : A 14 GLN : amide:sc= -0.153 X(o=-0.15,f=-0.28) USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=-0.0023) USER MOD Single : A 18 LYS NZ :NH3+ 176:sc= 1.32 (180deg=1.17) USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=-0.038) USER MOD Single : A 21 THR OG1 : rot 68:sc= 1.14 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 26 ASN : amide:sc= 0 K(o=0,f=-0.68) USER MOD Single : A 27 THR OG1 : rot -1:sc= 0.0121 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 180:sc= -0.342 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 17.942 21.935 13.910 1.00 0.00 N ATOM 2 CA CYS A 1 18.383 20.566 14.277 1.00 0.00 C ATOM 3 C CYS A 1 17.212 19.592 14.107 1.00 0.00 C ATOM 4 O CYS A 1 16.085 20.002 14.348 1.00 0.00 O ATOM 5 CB CYS A 1 18.923 20.558 15.714 1.00 0.00 C ATOM 6 SG CYS A 1 17.730 21.155 16.948 1.00 0.00 S ATOM 0 H1 CYS A 1 18.733 22.448 13.471 1.00 0.00 H new ATOM 0 H2 CYS A 1 17.151 21.876 13.237 1.00 0.00 H new ATOM 0 H3 CYS A 1 17.633 22.441 14.764 1.00 0.00 H new ATOM 0 HA CYS A 1 19.191 20.245 13.619 1.00 0.00 H new ATOM 0 HB2 CYS A 1 19.223 19.543 15.974 1.00 0.00 H new ATOM 0 HB3 CYS A 1 19.819 21.177 15.759 1.00 0.00 H new ATOM 11 N SER A 2 17.445 18.343 13.672 1.00 0.00 N ATOM 12 CA SER A 2 16.396 17.328 13.426 1.00 0.00 C ATOM 13 C SER A 2 15.586 16.901 14.657 1.00 0.00 C ATOM 14 O SER A 2 14.396 16.632 14.525 1.00 0.00 O ATOM 15 CB SER A 2 16.987 16.096 12.733 1.00 0.00 C ATOM 16 OG SER A 2 18.126 15.577 13.415 1.00 0.00 O ATOM 0 H SER A 2 18.385 17.999 13.476 1.00 0.00 H new ATOM 0 HA SER A 2 15.681 17.829 12.774 1.00 0.00 H new ATOM 0 HB2 SER A 2 16.224 15.321 12.666 1.00 0.00 H new ATOM 0 HB3 SER A 2 17.267 16.357 11.712 1.00 0.00 H new ATOM 0 HG SER A 2 18.918 16.101 13.174 1.00 0.00 H new ATOM 22 N ASN A 3 16.190 16.831 15.849 1.00 0.00 N ATOM 23 CA ASN A 3 15.526 16.488 17.110 1.00 0.00 C ATOM 24 C ASN A 3 16.323 17.045 18.308 1.00 0.00 C ATOM 25 O ASN A 3 17.402 17.612 18.129 1.00 0.00 O ATOM 26 CB ASN A 3 15.280 14.966 17.176 1.00 0.00 C ATOM 27 CG ASN A 3 16.536 14.109 17.234 1.00 0.00 C ATOM 28 OD1 ASN A 3 17.349 14.249 18.130 1.00 0.00 O ATOM 29 ND2 ASN A 3 16.699 13.152 16.348 1.00 0.00 N ATOM 0 H ASN A 3 17.186 17.018 15.965 1.00 0.00 H new ATOM 0 HA ASN A 3 14.546 16.962 17.160 1.00 0.00 H new ATOM 0 HB2 ASN A 3 14.671 14.750 18.054 1.00 0.00 H new ATOM 0 HB3 ASN A 3 14.697 14.670 16.304 1.00 0.00 H new ATOM 0 HD21 ASN A 3 17.504 12.529 16.412 1.00 0.00 H new ATOM 0 HD22 ASN A 3 16.020 13.032 15.596 1.00 0.00 H new ATOM 36 N LEU A 4 15.807 16.921 19.540 1.00 0.00 N ATOM 37 CA LEU A 4 16.496 17.415 20.743 1.00 0.00 C ATOM 38 C LEU A 4 17.896 16.795 20.903 1.00 0.00 C ATOM 39 O LEU A 4 18.866 17.526 21.090 1.00 0.00 O ATOM 40 CB LEU A 4 15.638 17.186 22.005 1.00 0.00 C ATOM 41 CG LEU A 4 16.205 17.896 23.257 1.00 0.00 C ATOM 42 CD1 LEU A 4 15.941 19.404 23.229 1.00 0.00 C ATOM 43 CD2 LEU A 4 15.573 17.331 24.528 1.00 0.00 C ATOM 0 H LEU A 4 14.908 16.479 19.731 1.00 0.00 H new ATOM 0 HA LEU A 4 16.635 18.489 20.617 1.00 0.00 H new ATOM 0 HB2 LEU A 4 14.625 17.543 21.819 1.00 0.00 H new ATOM 0 HB3 LEU A 4 15.568 16.116 22.201 1.00 0.00 H new ATOM 0 HG LEU A 4 17.281 17.720 23.252 1.00 0.00 H new ATOM 0 HD11 LEU A 4 16.356 19.863 24.127 1.00 0.00 H new ATOM 0 HD12 LEU A 4 16.412 19.840 22.348 1.00 0.00 H new ATOM 0 HD13 LEU A 4 14.867 19.585 23.193 1.00 0.00 H new ATOM 0 HD21 LEU A 4 15.985 17.843 25.398 1.00 0.00 H new ATOM 0 HD22 LEU A 4 14.494 17.481 24.496 1.00 0.00 H new ATOM 0 HD23 LEU A 4 15.789 16.265 24.599 1.00 0.00 H new ATOM 55 N SER A 5 18.015 15.468 20.788 1.00 0.00 N ATOM 56 CA SER A 5 19.283 14.729 20.873 1.00 0.00 C ATOM 57 C SER A 5 20.304 15.250 19.853 1.00 0.00 C ATOM 58 O SER A 5 21.433 15.551 20.235 1.00 0.00 O ATOM 59 CB SER A 5 19.054 13.218 20.719 1.00 0.00 C ATOM 60 OG SER A 5 17.967 12.795 21.531 1.00 0.00 O ATOM 0 H SER A 5 17.211 14.860 20.629 1.00 0.00 H new ATOM 0 HA SER A 5 19.700 14.900 21.865 1.00 0.00 H new ATOM 0 HB2 SER A 5 18.850 12.979 19.675 1.00 0.00 H new ATOM 0 HB3 SER A 5 19.958 12.677 20.999 1.00 0.00 H new ATOM 0 HG SER A 5 17.832 11.831 21.421 1.00 0.00 H new ATOM 66 N THR A 6 19.941 15.406 18.568 1.00 0.00 N ATOM 67 CA THR A 6 20.868 15.965 17.560 1.00 0.00 C ATOM 68 C THR A 6 21.195 17.430 17.871 1.00 0.00 C ATOM 69 O THR A 6 22.309 17.875 17.592 1.00 0.00 O ATOM 70 CB THR A 6 20.407 15.800 16.106 1.00 0.00 C ATOM 71 OG1 THR A 6 19.115 16.309 15.888 1.00 0.00 O ATOM 72 CG2 THR A 6 20.429 14.330 15.698 1.00 0.00 C ATOM 0 H THR A 6 19.022 15.157 18.202 1.00 0.00 H new ATOM 0 HA THR A 6 21.776 15.367 17.641 1.00 0.00 H new ATOM 0 HB THR A 6 21.107 16.372 15.497 1.00 0.00 H new ATOM 0 HG1 THR A 6 18.755 15.941 15.055 1.00 0.00 H new ATOM 0 HG21 THR A 6 20.099 14.235 14.664 1.00 0.00 H new ATOM 0 HG22 THR A 6 21.443 13.941 15.793 1.00 0.00 H new ATOM 0 HG23 THR A 6 19.761 13.763 16.346 1.00 0.00 H new ATOM 80 N CYS A 7 20.283 18.177 18.511 1.00 0.00 N ATOM 81 CA CYS A 7 20.535 19.562 18.914 1.00 0.00 C ATOM 82 C CYS A 7 21.624 19.559 20.008 1.00 0.00 C ATOM 83 O CYS A 7 22.568 20.348 19.927 1.00 0.00 O ATOM 84 CB CYS A 7 19.242 20.239 19.403 1.00 0.00 C ATOM 85 SG CYS A 7 18.852 21.773 18.526 1.00 0.00 S ATOM 0 H CYS A 7 19.355 17.837 18.761 1.00 0.00 H new ATOM 0 HA CYS A 7 20.884 20.140 18.059 1.00 0.00 H new ATOM 0 HB2 CYS A 7 18.411 19.543 19.288 1.00 0.00 H new ATOM 0 HB3 CYS A 7 19.334 20.452 20.468 1.00 0.00 H new ATOM 90 N VAL A 8 21.524 18.666 21.005 1.00 0.00 N ATOM 91 CA VAL A 8 22.533 18.523 22.070 1.00 0.00 C ATOM 92 C VAL A 8 23.841 18.037 21.446 1.00 0.00 C ATOM 93 O VAL A 8 24.898 18.553 21.798 1.00 0.00 O ATOM 94 CB VAL A 8 22.069 17.613 23.226 1.00 0.00 C ATOM 95 CG1 VAL A 8 23.142 17.519 24.323 1.00 0.00 C ATOM 96 CG2 VAL A 8 20.804 18.169 23.900 1.00 0.00 C ATOM 0 H VAL A 8 20.740 18.020 21.097 1.00 0.00 H new ATOM 0 HA VAL A 8 22.689 19.499 22.529 1.00 0.00 H new ATOM 0 HB VAL A 8 21.876 16.636 22.784 1.00 0.00 H new ATOM 0 HG11 VAL A 8 22.787 16.871 25.125 1.00 0.00 H new ATOM 0 HG12 VAL A 8 24.058 17.106 23.901 1.00 0.00 H new ATOM 0 HG13 VAL A 8 23.342 18.513 24.722 1.00 0.00 H new ATOM 0 HG21 VAL A 8 20.502 17.506 24.710 1.00 0.00 H new ATOM 0 HG22 VAL A 8 21.012 19.161 24.301 1.00 0.00 H new ATOM 0 HG23 VAL A 8 20.000 18.235 23.167 1.00 0.00 H new ATOM 106 N LEU A 9 23.792 17.133 20.456 1.00 0.00 N ATOM 107 CA LEU A 9 24.985 16.640 19.756 1.00 0.00 C ATOM 108 C LEU A 9 25.669 17.819 19.028 1.00 0.00 C ATOM 109 O LEU A 9 26.892 17.893 19.010 1.00 0.00 O ATOM 110 CB LEU A 9 24.575 15.513 18.769 1.00 0.00 C ATOM 111 CG LEU A 9 25.765 14.739 18.169 1.00 0.00 C ATOM 112 CD1 LEU A 9 26.392 13.781 19.186 1.00 0.00 C ATOM 113 CD2 LEU A 9 25.285 13.917 16.972 1.00 0.00 C ATOM 0 H LEU A 9 22.921 16.723 20.118 1.00 0.00 H new ATOM 0 HA LEU A 9 25.698 16.220 20.465 1.00 0.00 H new ATOM 0 HB2 LEU A 9 23.923 14.810 19.287 1.00 0.00 H new ATOM 0 HB3 LEU A 9 23.993 15.949 17.957 1.00 0.00 H new ATOM 0 HG LEU A 9 26.515 15.471 17.869 1.00 0.00 H new ATOM 0 HD11 LEU A 9 27.227 13.255 18.723 1.00 0.00 H new ATOM 0 HD12 LEU A 9 26.751 14.347 20.046 1.00 0.00 H new ATOM 0 HD13 LEU A 9 25.645 13.058 19.514 1.00 0.00 H new ATOM 0 HD21 LEU A 9 26.126 13.369 16.546 1.00 0.00 H new ATOM 0 HD22 LEU A 9 24.520 13.212 17.298 1.00 0.00 H new ATOM 0 HD23 LEU A 9 24.867 14.583 16.217 1.00 0.00 H new ATOM 125 N GLY A 10 24.883 18.759 18.505 1.00 0.00 N ATOM 126 CA GLY A 10 25.355 19.977 17.840 1.00 0.00 C ATOM 127 C GLY A 10 25.983 20.917 18.861 1.00 0.00 C ATOM 128 O GLY A 10 27.062 21.452 18.630 1.00 0.00 O ATOM 0 H GLY A 10 23.865 18.693 18.532 1.00 0.00 H new ATOM 0 HA2 GLY A 10 26.084 19.722 17.071 1.00 0.00 H new ATOM 0 HA3 GLY A 10 24.524 20.473 17.339 1.00 0.00 H new ATOM 132 N LYS A 11 25.348 21.087 20.034 1.00 0.00 N ATOM 133 CA LYS A 11 25.825 21.908 21.169 1.00 0.00 C ATOM 134 C LYS A 11 27.187 21.362 21.632 1.00 0.00 C ATOM 135 O LYS A 11 28.133 22.120 21.787 1.00 0.00 O ATOM 136 CB LYS A 11 24.724 21.912 22.251 1.00 0.00 C ATOM 137 CG LYS A 11 24.931 22.848 23.451 1.00 0.00 C ATOM 138 CD LYS A 11 23.659 22.836 24.338 1.00 0.00 C ATOM 139 CE LYS A 11 23.804 23.599 25.669 1.00 0.00 C ATOM 140 NZ LYS A 11 22.546 23.554 26.474 1.00 0.00 N ATOM 0 H LYS A 11 24.452 20.640 20.228 1.00 0.00 H new ATOM 0 HA LYS A 11 25.998 22.950 20.899 1.00 0.00 H new ATOM 0 HB2 LYS A 11 23.780 22.176 21.774 1.00 0.00 H new ATOM 0 HB3 LYS A 11 24.616 20.895 22.629 1.00 0.00 H new ATOM 0 HG2 LYS A 11 25.796 22.527 24.032 1.00 0.00 H new ATOM 0 HG3 LYS A 11 25.137 23.861 23.105 1.00 0.00 H new ATOM 0 HD2 LYS A 11 22.833 23.269 23.773 1.00 0.00 H new ATOM 0 HD3 LYS A 11 23.391 21.802 24.553 1.00 0.00 H new ATOM 0 HE2 LYS A 11 24.621 23.169 26.248 1.00 0.00 H new ATOM 0 HE3 LYS A 11 24.069 24.637 25.466 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 22.683 24.078 27.362 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 21.771 23.987 25.932 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 22.307 22.565 26.689 1.00 0.00 H new ATOM 154 N LEU A 12 27.292 20.039 21.794 1.00 0.00 N ATOM 155 CA LEU A 12 28.524 19.330 22.152 1.00 0.00 C ATOM 156 C LEU A 12 29.567 19.506 21.035 1.00 0.00 C ATOM 157 O LEU A 12 30.744 19.746 21.321 1.00 0.00 O ATOM 158 CB LEU A 12 28.228 17.840 22.407 1.00 0.00 C ATOM 159 CG LEU A 12 27.439 17.555 23.697 1.00 0.00 C ATOM 160 CD1 LEU A 12 26.898 16.123 23.680 1.00 0.00 C ATOM 161 CD2 LEU A 12 28.307 17.713 24.950 1.00 0.00 C ATOM 0 H LEU A 12 26.496 19.412 21.676 1.00 0.00 H new ATOM 0 HA LEU A 12 28.929 19.752 23.072 1.00 0.00 H new ATOM 0 HB2 LEU A 12 27.668 17.444 21.560 1.00 0.00 H new ATOM 0 HB3 LEU A 12 29.172 17.297 22.447 1.00 0.00 H new ATOM 0 HG LEU A 12 26.626 18.280 23.733 1.00 0.00 H new ATOM 0 HD11 LEU A 12 26.342 15.933 24.598 1.00 0.00 H new ATOM 0 HD12 LEU A 12 26.238 15.994 22.822 1.00 0.00 H new ATOM 0 HD13 LEU A 12 27.729 15.421 23.608 1.00 0.00 H new ATOM 0 HD21 LEU A 12 27.708 17.502 25.836 1.00 0.00 H new ATOM 0 HD22 LEU A 12 29.144 17.016 24.903 1.00 0.00 H new ATOM 0 HD23 LEU A 12 28.687 18.733 25.003 1.00 0.00 H new ATOM 173 N SER A 13 29.145 19.414 19.761 1.00 0.00 N ATOM 174 CA SER A 13 30.027 19.616 18.601 1.00 0.00 C ATOM 175 C SER A 13 30.580 21.043 18.608 1.00 0.00 C ATOM 176 O SER A 13 31.725 21.216 18.225 1.00 0.00 O ATOM 177 CB SER A 13 29.318 19.341 17.267 1.00 0.00 C ATOM 178 OG SER A 13 28.892 17.986 17.149 1.00 0.00 O ATOM 0 H SER A 13 28.181 19.197 19.508 1.00 0.00 H new ATOM 0 HA SER A 13 30.843 18.898 18.689 1.00 0.00 H new ATOM 0 HB2 SER A 13 28.455 20.000 17.175 1.00 0.00 H new ATOM 0 HB3 SER A 13 29.992 19.581 16.444 1.00 0.00 H new ATOM 0 HG SER A 13 28.265 17.776 17.872 1.00 0.00 H new ATOM 184 N GLN A 14 29.813 22.039 19.070 1.00 0.00 N ATOM 185 CA GLN A 14 30.283 23.415 19.166 1.00 0.00 C ATOM 186 C GLN A 14 31.348 23.519 20.281 1.00 0.00 C ATOM 187 O GLN A 14 32.356 24.182 20.069 1.00 0.00 O ATOM 188 CB GLN A 14 29.088 24.366 19.384 1.00 0.00 C ATOM 189 CG GLN A 14 29.443 25.849 19.144 1.00 0.00 C ATOM 190 CD GLN A 14 29.772 26.165 17.685 1.00 0.00 C ATOM 191 OE1 GLN A 14 30.913 26.133 17.258 1.00 0.00 O ATOM 192 NE2 GLN A 14 28.795 26.504 16.871 1.00 0.00 N ATOM 0 H GLN A 14 28.852 21.908 19.386 1.00 0.00 H new ATOM 0 HA GLN A 14 30.760 23.720 18.234 1.00 0.00 H new ATOM 0 HB2 GLN A 14 28.277 24.080 18.715 1.00 0.00 H new ATOM 0 HB3 GLN A 14 28.718 24.247 20.402 1.00 0.00 H new ATOM 0 HG2 GLN A 14 28.607 26.471 19.463 1.00 0.00 H new ATOM 0 HG3 GLN A 14 30.296 26.116 19.767 1.00 0.00 H new ATOM 0 HE21 GLN A 14 27.834 26.536 17.213 1.00 0.00 H new ATOM 0 HE22 GLN A 14 28.998 26.735 15.899 1.00 0.00 H new ATOM 201 N GLU A 15 31.171 22.849 21.434 1.00 0.00 N ATOM 202 CA GLU A 15 32.193 22.870 22.502 1.00 0.00 C ATOM 203 C GLU A 15 33.462 22.178 21.968 1.00 0.00 C ATOM 204 O GLU A 15 34.576 22.638 22.219 1.00 0.00 O ATOM 205 CB GLU A 15 31.707 22.183 23.798 1.00 0.00 C ATOM 206 CG GLU A 15 30.632 22.941 24.600 1.00 0.00 C ATOM 207 CD GLU A 15 31.085 24.329 25.089 1.00 0.00 C ATOM 208 OE1 GLU A 15 31.797 24.449 26.119 1.00 0.00 O ATOM 209 OE2 GLU A 15 30.705 25.317 24.423 1.00 0.00 O ATOM 0 H GLU A 15 30.344 22.293 21.651 1.00 0.00 H new ATOM 0 HA GLU A 15 32.401 23.907 22.765 1.00 0.00 H new ATOM 0 HB2 GLU A 15 31.314 21.200 23.539 1.00 0.00 H new ATOM 0 HB3 GLU A 15 32.569 22.021 24.445 1.00 0.00 H new ATOM 0 HG2 GLU A 15 29.743 23.057 23.979 1.00 0.00 H new ATOM 0 HG3 GLU A 15 30.343 22.339 25.462 1.00 0.00 H new ATOM 216 N LEU A 16 33.301 21.115 21.166 1.00 0.00 N ATOM 217 CA LEU A 16 34.392 20.388 20.519 1.00 0.00 C ATOM 218 C LEU A 16 35.101 21.316 19.508 1.00 0.00 C ATOM 219 O LEU A 16 36.324 21.403 19.501 1.00 0.00 O ATOM 220 CB LEU A 16 33.847 19.100 19.860 1.00 0.00 C ATOM 221 CG LEU A 16 34.911 18.222 19.175 1.00 0.00 C ATOM 222 CD1 LEU A 16 35.869 17.586 20.184 1.00 0.00 C ATOM 223 CD2 LEU A 16 34.227 17.091 18.404 1.00 0.00 C ATOM 0 H LEU A 16 32.382 20.731 20.947 1.00 0.00 H new ATOM 0 HA LEU A 16 35.133 20.081 21.258 1.00 0.00 H new ATOM 0 HB2 LEU A 16 33.342 18.506 20.621 1.00 0.00 H new ATOM 0 HB3 LEU A 16 33.095 19.377 19.121 1.00 0.00 H new ATOM 0 HG LEU A 16 35.479 18.871 18.509 1.00 0.00 H new ATOM 0 HD11 LEU A 16 36.602 16.976 19.656 1.00 0.00 H new ATOM 0 HD12 LEU A 16 36.383 18.369 20.741 1.00 0.00 H new ATOM 0 HD13 LEU A 16 35.306 16.959 20.875 1.00 0.00 H new ATOM 0 HD21 LEU A 16 34.982 16.472 17.920 1.00 0.00 H new ATOM 0 HD22 LEU A 16 33.645 16.481 19.094 1.00 0.00 H new ATOM 0 HD23 LEU A 16 33.566 17.514 17.647 1.00 0.00 H new ATOM 235 N HIS A 17 34.338 22.088 18.726 1.00 0.00 N ATOM 236 CA HIS A 17 34.828 23.072 17.755 1.00 0.00 C ATOM 237 C HIS A 17 35.647 24.158 18.474 1.00 0.00 C ATOM 238 O HIS A 17 36.726 24.546 18.013 1.00 0.00 O ATOM 239 CB HIS A 17 33.619 23.631 16.976 1.00 0.00 C ATOM 240 CG HIS A 17 33.935 24.252 15.642 1.00 0.00 C ATOM 241 ND1 HIS A 17 33.827 25.586 15.328 1.00 0.00 N ATOM 242 CD2 HIS A 17 34.179 23.566 14.481 1.00 0.00 C ATOM 243 CE1 HIS A 17 34.041 25.713 14.009 1.00 0.00 C ATOM 244 NE2 HIS A 17 34.224 24.507 13.447 1.00 0.00 N ATOM 0 H HIS A 17 33.319 22.042 18.754 1.00 0.00 H new ATOM 0 HA HIS A 17 35.504 22.613 17.034 1.00 0.00 H new ATOM 0 HB2 HIS A 17 32.905 22.822 16.820 1.00 0.00 H new ATOM 0 HB3 HIS A 17 33.124 24.378 17.596 1.00 0.00 H new ATOM 0 HD2 HIS A 17 34.312 22.499 14.383 1.00 0.00 H new ATOM 0 HE1 HIS A 17 34.063 26.652 13.475 1.00 0.00 H new ATOM 0 HE2 HIS A 17 34.368 24.314 12.456 1.00 0.00 H new ATOM 252 N LYS A 18 35.188 24.617 19.656 1.00 0.00 N ATOM 253 CA LYS A 18 35.893 25.612 20.492 1.00 0.00 C ATOM 254 C LYS A 18 37.250 25.046 20.909 1.00 0.00 C ATOM 255 O LYS A 18 38.271 25.665 20.622 1.00 0.00 O ATOM 256 CB LYS A 18 35.088 26.001 21.749 1.00 0.00 C ATOM 257 CG LYS A 18 33.858 26.902 21.538 1.00 0.00 C ATOM 258 CD LYS A 18 33.148 27.082 22.893 1.00 0.00 C ATOM 259 CE LYS A 18 31.871 27.926 22.804 1.00 0.00 C ATOM 260 NZ LYS A 18 31.151 27.924 24.104 1.00 0.00 N ATOM 0 H LYS A 18 34.307 24.304 20.062 1.00 0.00 H new ATOM 0 HA LYS A 18 36.020 26.515 19.896 1.00 0.00 H new ATOM 0 HB2 LYS A 18 34.757 25.084 22.237 1.00 0.00 H new ATOM 0 HB3 LYS A 18 35.763 26.505 22.441 1.00 0.00 H new ATOM 0 HG2 LYS A 18 34.161 27.869 21.137 1.00 0.00 H new ATOM 0 HG3 LYS A 18 33.180 26.454 20.811 1.00 0.00 H new ATOM 0 HD2 LYS A 18 32.899 26.101 23.297 1.00 0.00 H new ATOM 0 HD3 LYS A 18 33.836 27.551 23.596 1.00 0.00 H new ATOM 0 HE2 LYS A 18 32.123 28.949 22.523 1.00 0.00 H new ATOM 0 HE3 LYS A 18 31.222 27.532 22.022 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 30.326 28.554 24.045 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 30.834 26.958 24.324 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 31.789 28.258 24.855 1.00 0.00 H new ATOM 274 N LEU A 19 37.282 23.862 21.536 1.00 0.00 N ATOM 275 CA LEU A 19 38.555 23.238 21.922 1.00 0.00 C ATOM 276 C LEU A 19 39.440 22.869 20.714 1.00 0.00 C ATOM 277 O LEU A 19 40.658 23.006 20.809 1.00 0.00 O ATOM 278 CB LEU A 19 38.365 22.161 23.010 1.00 0.00 C ATOM 279 CG LEU A 19 37.722 20.821 22.611 1.00 0.00 C ATOM 280 CD1 LEU A 19 38.764 19.817 22.117 1.00 0.00 C ATOM 281 CD2 LEU A 19 36.990 20.201 23.804 1.00 0.00 C ATOM 0 H LEU A 19 36.452 23.323 21.784 1.00 0.00 H new ATOM 0 HA LEU A 19 39.165 23.990 22.422 1.00 0.00 H new ATOM 0 HB2 LEU A 19 39.344 21.945 23.437 1.00 0.00 H new ATOM 0 HB3 LEU A 19 37.759 22.596 23.805 1.00 0.00 H new ATOM 0 HG LEU A 19 37.022 21.036 21.804 1.00 0.00 H new ATOM 0 HD11 LEU A 19 38.270 18.884 21.845 1.00 0.00 H new ATOM 0 HD12 LEU A 19 39.276 20.224 21.245 1.00 0.00 H new ATOM 0 HD13 LEU A 19 39.489 19.626 22.908 1.00 0.00 H new ATOM 0 HD21 LEU A 19 36.541 19.254 23.504 1.00 0.00 H new ATOM 0 HD22 LEU A 19 37.698 20.026 24.614 1.00 0.00 H new ATOM 0 HD23 LEU A 19 36.209 20.881 24.145 1.00 0.00 H new ATOM 293 N GLN A 20 38.870 22.528 19.550 1.00 0.00 N ATOM 294 CA GLN A 20 39.643 22.244 18.329 1.00 0.00 C ATOM 295 C GLN A 20 40.359 23.528 17.883 1.00 0.00 C ATOM 296 O GLN A 20 41.503 23.466 17.436 1.00 0.00 O ATOM 297 CB GLN A 20 38.733 21.755 17.174 1.00 0.00 C ATOM 298 CG GLN A 20 38.437 20.246 17.182 1.00 0.00 C ATOM 299 CD GLN A 20 37.643 19.864 15.936 1.00 0.00 C ATOM 300 OE1 GLN A 20 36.427 19.803 15.929 1.00 0.00 O ATOM 301 NE2 GLN A 20 38.293 19.619 14.818 1.00 0.00 N ATOM 0 H GLN A 20 37.861 22.441 19.427 1.00 0.00 H new ATOM 0 HA GLN A 20 40.359 21.454 18.558 1.00 0.00 H new ATOM 0 HB2 GLN A 20 37.788 22.297 17.220 1.00 0.00 H new ATOM 0 HB3 GLN A 20 39.203 22.014 16.225 1.00 0.00 H new ATOM 0 HG2 GLN A 20 39.370 19.684 17.215 1.00 0.00 H new ATOM 0 HG3 GLN A 20 37.874 19.982 18.077 1.00 0.00 H new ATOM 0 HE21 GLN A 20 39.312 19.664 14.800 1.00 0.00 H new ATOM 0 HE22 GLN A 20 37.778 19.384 13.970 1.00 0.00 H new ATOM 310 N THR A 21 39.692 24.680 18.009 1.00 0.00 N ATOM 311 CA THR A 21 40.249 26.001 17.701 1.00 0.00 C ATOM 312 C THR A 21 41.428 26.298 18.636 1.00 0.00 C ATOM 313 O THR A 21 42.483 26.756 18.195 1.00 0.00 O ATOM 314 CB THR A 21 39.175 27.105 17.800 1.00 0.00 C ATOM 315 OG1 THR A 21 38.045 26.788 17.017 1.00 0.00 O ATOM 316 CG2 THR A 21 39.690 28.445 17.277 1.00 0.00 C ATOM 0 H THR A 21 38.727 24.720 18.336 1.00 0.00 H new ATOM 0 HA THR A 21 40.607 25.992 16.671 1.00 0.00 H new ATOM 0 HB THR A 21 38.920 27.174 18.857 1.00 0.00 H new ATOM 0 HG1 THR A 21 37.584 26.016 17.406 1.00 0.00 H new ATOM 0 HG21 THR A 21 38.904 29.196 17.364 1.00 0.00 H new ATOM 0 HG22 THR A 21 40.555 28.756 17.862 1.00 0.00 H new ATOM 0 HG23 THR A 21 39.978 28.341 16.231 1.00 0.00 H new ATOM 324 N TYR A 22 41.270 26.027 19.938 1.00 0.00 N ATOM 325 CA TYR A 22 42.348 26.215 20.918 1.00 0.00 C ATOM 326 C TYR A 22 43.538 25.293 20.592 1.00 0.00 C ATOM 327 O TYR A 22 44.679 25.758 20.593 1.00 0.00 O ATOM 328 CB TYR A 22 41.833 26.024 22.355 1.00 0.00 C ATOM 329 CG TYR A 22 40.670 26.920 22.767 1.00 0.00 C ATOM 330 CD1 TYR A 22 40.562 28.245 22.295 1.00 0.00 C ATOM 331 CD2 TYR A 22 39.687 26.415 23.642 1.00 0.00 C ATOM 332 CE1 TYR A 22 39.461 29.045 22.658 1.00 0.00 C ATOM 333 CE2 TYR A 22 38.578 27.207 24.001 1.00 0.00 C ATOM 334 CZ TYR A 22 38.458 28.520 23.502 1.00 0.00 C ATOM 335 OH TYR A 22 37.388 29.286 23.845 1.00 0.00 O ATOM 0 H TYR A 22 40.401 25.675 20.339 1.00 0.00 H new ATOM 0 HA TYR A 22 42.706 27.243 20.851 1.00 0.00 H new ATOM 0 HB2 TYR A 22 41.527 24.985 22.476 1.00 0.00 H new ATOM 0 HB3 TYR A 22 42.661 26.195 23.043 1.00 0.00 H new ATOM 0 HD1 TYR A 22 41.329 28.649 21.651 1.00 0.00 H new ATOM 0 HD2 TYR A 22 39.784 25.416 24.040 1.00 0.00 H new ATOM 0 HE1 TYR A 22 39.384 30.058 22.292 1.00 0.00 H new ATOM 0 HE2 TYR A 22 37.820 26.808 24.659 1.00 0.00 H new ATOM 0 HH TYR A 22 36.792 28.773 24.430 1.00 0.00 H new ATOM 345 N LEU A 23 43.278 24.029 20.230 1.00 0.00 N ATOM 346 CA LEU A 23 44.298 23.047 19.831 1.00 0.00 C ATOM 347 C LEU A 23 45.073 23.546 18.602 1.00 0.00 C ATOM 348 O LEU A 23 46.300 23.519 18.620 1.00 0.00 O ATOM 349 CB LEU A 23 43.640 21.678 19.563 1.00 0.00 C ATOM 350 CG LEU A 23 43.313 20.882 20.840 1.00 0.00 C ATOM 351 CD1 LEU A 23 42.275 19.798 20.541 1.00 0.00 C ATOM 352 CD2 LEU A 23 44.559 20.186 21.393 1.00 0.00 C ATOM 0 H LEU A 23 42.331 23.651 20.206 1.00 0.00 H new ATOM 0 HA LEU A 23 45.012 22.925 20.646 1.00 0.00 H new ATOM 0 HB2 LEU A 23 42.721 21.832 18.997 1.00 0.00 H new ATOM 0 HB3 LEU A 23 44.304 21.083 18.936 1.00 0.00 H new ATOM 0 HG LEU A 23 42.929 21.594 21.571 1.00 0.00 H new ATOM 0 HD11 LEU A 23 42.054 19.244 21.453 1.00 0.00 H new ATOM 0 HD12 LEU A 23 41.362 20.262 20.168 1.00 0.00 H new ATOM 0 HD13 LEU A 23 42.669 19.115 19.788 1.00 0.00 H new ATOM 0 HD21 LEU A 23 44.297 19.632 22.294 1.00 0.00 H new ATOM 0 HD22 LEU A 23 44.953 19.497 20.646 1.00 0.00 H new ATOM 0 HD23 LEU A 23 45.316 20.932 21.633 1.00 0.00 H new ATOM 364 N ALA A 24 44.377 24.048 17.573 1.00 0.00 N ATOM 365 CA ALA A 24 44.989 24.614 16.363 1.00 0.00 C ATOM 366 C ALA A 24 45.902 25.809 16.699 1.00 0.00 C ATOM 367 O ALA A 24 47.017 25.908 16.188 1.00 0.00 O ATOM 368 CB ALA A 24 43.880 24.997 15.377 1.00 0.00 C ATOM 0 H ALA A 24 43.357 24.073 17.558 1.00 0.00 H new ATOM 0 HA ALA A 24 45.630 23.865 15.897 1.00 0.00 H new ATOM 0 HB1 ALA A 24 44.324 25.418 14.475 1.00 0.00 H new ATOM 0 HB2 ALA A 24 43.302 24.110 15.117 1.00 0.00 H new ATOM 0 HB3 ALA A 24 43.223 25.735 15.837 1.00 0.00 H new ATOM 374 N THR A 25 45.456 26.707 17.585 1.00 0.00 N ATOM 375 CA THR A 25 46.265 27.857 18.033 1.00 0.00 C ATOM 376 C THR A 25 47.501 27.358 18.789 1.00 0.00 C ATOM 377 O THR A 25 48.612 27.843 18.566 1.00 0.00 O ATOM 378 CB THR A 25 45.414 28.789 18.915 1.00 0.00 C ATOM 379 OG1 THR A 25 44.451 29.437 18.111 1.00 0.00 O ATOM 380 CG2 THR A 25 46.188 29.911 19.604 1.00 0.00 C ATOM 0 H THR A 25 44.531 26.662 18.012 1.00 0.00 H new ATOM 0 HA THR A 25 46.600 28.425 17.165 1.00 0.00 H new ATOM 0 HB THR A 25 44.995 28.137 19.681 1.00 0.00 H new ATOM 0 HG1 THR A 25 43.905 30.030 18.668 1.00 0.00 H new ATOM 0 HG21 THR A 25 45.503 30.512 20.201 1.00 0.00 H new ATOM 0 HG22 THR A 25 46.952 29.481 20.251 1.00 0.00 H new ATOM 0 HG23 THR A 25 46.662 30.541 18.852 1.00 0.00 H new ATOM 388 N ASN A 26 47.342 26.347 19.652 1.00 0.00 N ATOM 389 CA ASN A 26 48.438 25.750 20.407 1.00 0.00 C ATOM 390 C ASN A 26 49.495 25.081 19.501 1.00 0.00 C ATOM 391 O ASN A 26 50.685 25.288 19.727 1.00 0.00 O ATOM 392 CB ASN A 26 47.869 24.795 21.468 1.00 0.00 C ATOM 393 CG ASN A 26 48.905 24.470 22.529 1.00 0.00 C ATOM 394 OD1 ASN A 26 49.577 25.335 23.061 1.00 0.00 O ATOM 395 ND2 ASN A 26 49.064 23.219 22.891 1.00 0.00 N ATOM 0 H ASN A 26 46.436 25.919 19.844 1.00 0.00 H new ATOM 0 HA ASN A 26 48.978 26.547 20.918 1.00 0.00 H new ATOM 0 HB2 ASN A 26 46.995 25.247 21.936 1.00 0.00 H new ATOM 0 HB3 ASN A 26 47.534 23.875 20.990 1.00 0.00 H new ATOM 0 HD21 ASN A 26 49.745 22.979 23.611 1.00 0.00 H new ATOM 0 HD22 ASN A 26 48.506 22.486 22.452 1.00 0.00 H new ATOM 402 N THR A 27 49.098 24.326 18.470 1.00 0.00 N ATOM 403 CA THR A 27 50.038 23.697 17.519 1.00 0.00 C ATOM 404 C THR A 27 50.599 24.666 16.470 1.00 0.00 C ATOM 405 O THR A 27 51.620 24.355 15.855 1.00 0.00 O ATOM 406 CB THR A 27 49.417 22.496 16.782 1.00 0.00 C ATOM 407 OG1 THR A 27 48.253 22.872 16.094 1.00 0.00 O ATOM 408 CG2 THR A 27 49.053 21.354 17.731 1.00 0.00 C ATOM 0 H THR A 27 48.118 24.131 18.267 1.00 0.00 H new ATOM 0 HA THR A 27 50.859 23.359 18.151 1.00 0.00 H new ATOM 0 HB THR A 27 50.179 22.151 16.083 1.00 0.00 H new ATOM 0 HG1 THR A 27 48.074 23.823 16.249 1.00 0.00 H new ATOM 0 HG21 THR A 27 48.619 20.532 17.162 1.00 0.00 H new ATOM 0 HG22 THR A 27 49.950 21.007 18.243 1.00 0.00 H new ATOM 0 HG23 THR A 27 48.330 21.708 18.466 1.00 0.00 H new ATOM 416 N GLY A 28 49.979 25.836 16.278 1.00 0.00 N ATOM 417 CA GLY A 28 50.409 26.879 15.345 1.00 0.00 C ATOM 418 C GLY A 28 51.412 27.870 15.941 1.00 0.00 C ATOM 419 O GLY A 28 52.429 28.174 15.316 1.00 0.00 O ATOM 0 H GLY A 28 49.133 26.090 16.788 1.00 0.00 H new ATOM 0 HA2 GLY A 28 50.855 26.408 14.469 1.00 0.00 H new ATOM 0 HA3 GLY A 28 49.533 27.428 15.000 1.00 0.00 H new ATOM 423 N SER A 29 51.149 28.380 17.151 1.00 0.00 N ATOM 424 CA SER A 29 51.998 29.370 17.841 1.00 0.00 C ATOM 425 C SER A 29 52.323 29.027 19.300 1.00 0.00 C ATOM 426 O SER A 29 53.410 29.376 19.759 1.00 0.00 O ATOM 427 CB SER A 29 51.360 30.760 17.753 1.00 0.00 C ATOM 428 OG SER A 29 50.127 30.814 18.444 1.00 0.00 O ATOM 0 H SER A 29 50.326 28.114 17.691 1.00 0.00 H new ATOM 0 HA SER A 29 52.954 29.354 17.318 1.00 0.00 H new ATOM 0 HB2 SER A 29 52.043 31.501 18.169 1.00 0.00 H new ATOM 0 HB3 SER A 29 51.203 31.023 16.707 1.00 0.00 H new ATOM 0 HG SER A 29 49.749 31.715 18.368 1.00 0.00 H new ATOM 434 N GLY A 30 51.434 28.322 20.010 1.00 0.00 N ATOM 435 CA GLY A 30 51.601 27.969 21.425 1.00 0.00 C ATOM 436 C GLY A 30 52.886 27.203 21.748 1.00 0.00 C ATOM 437 O GLY A 30 53.722 27.710 22.501 1.00 0.00 O ATOM 0 H GLY A 30 50.562 27.975 19.610 1.00 0.00 H new ATOM 0 HA2 GLY A 30 51.581 28.883 22.018 1.00 0.00 H new ATOM 0 HA3 GLY A 30 50.748 27.367 21.738 1.00 0.00 H new ATOM 441 N THR A 31 53.031 25.982 21.221 1.00 0.00 N ATOM 442 CA THR A 31 54.184 25.104 21.480 1.00 0.00 C ATOM 443 C THR A 31 55.483 25.487 20.749 1.00 0.00 C ATOM 444 O THR A 31 56.526 25.400 21.399 1.00 0.00 O ATOM 445 CB THR A 31 53.883 23.609 21.248 1.00 0.00 C ATOM 446 OG1 THR A 31 53.581 23.301 19.907 1.00 0.00 O ATOM 447 CG2 THR A 31 52.696 23.106 22.076 1.00 0.00 C ATOM 0 H THR A 31 52.342 25.568 20.593 1.00 0.00 H new ATOM 0 HA THR A 31 54.362 25.268 22.543 1.00 0.00 H new ATOM 0 HB THR A 31 54.807 23.118 21.552 1.00 0.00 H new ATOM 0 HG1 THR A 31 53.402 22.341 19.824 1.00 0.00 H new ATOM 0 HG21 THR A 31 52.532 22.048 21.871 1.00 0.00 H new ATOM 0 HG22 THR A 31 52.909 23.242 23.136 1.00 0.00 H new ATOM 0 HG23 THR A 31 51.802 23.670 21.810 1.00 0.00 H new ATOM 455 N PRO A 32 55.504 25.920 19.465 1.00 0.00 N ATOM 456 CA PRO A 32 56.754 26.270 18.776 1.00 0.00 C ATOM 457 C PRO A 32 57.399 27.598 19.228 1.00 0.00 C ATOM 458 O PRO A 32 58.507 27.908 18.795 1.00 0.00 O ATOM 459 CB PRO A 32 56.410 26.337 17.280 1.00 0.00 C ATOM 460 CG PRO A 32 55.019 25.709 17.176 1.00 0.00 C ATOM 461 CD PRO A 32 54.402 26.058 18.521 1.00 0.00 C ATOM 0 HA PRO A 32 57.501 25.513 19.017 1.00 0.00 H new ATOM 0 HB2 PRO A 32 56.409 27.366 16.919 1.00 0.00 H new ATOM 0 HB3 PRO A 32 57.138 25.790 16.681 1.00 0.00 H new ATOM 0 HG2 PRO A 32 54.447 26.124 16.346 1.00 0.00 H new ATOM 0 HG3 PRO A 32 55.070 24.631 17.020 1.00 0.00 H new ATOM 0 HD2 PRO A 32 53.999 27.071 18.524 1.00 0.00 H new ATOM 0 HD3 PRO A 32 53.579 25.387 18.768 1.00 0.00 H new HETATM 469 N NH2 A 33 56.744 28.403 20.062 1.00 0.00 N TER 472 NH2 A 33