USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 240 hydrogens (4 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 NoAdj-H: A 303 SEP H2 : A 303 SEP N : A 302 LYS C :(H bumps) USER MOD Single : A 298 THR OG1 : rot 31:sc= 0.827 USER MOD Single : A 299 ASN : amide:sc= -0.0296 K(o=-0.03,f=-4.3!) USER MOD Single : A 302 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 305 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 306 TYR OH : rot -135:sc= 0.527 USER MOD Single : A 307 LYS NZ :NH3+ -174:sc= 0.993 (180deg=0.619) USER MOD Single : A 308 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 312 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0241) USER MOD Single : A 319 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0663) USER MOD Single : A 322 SER OG : rot 160:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 298 14.136 -14.045 10.009 1.00 25.00 N ATOM 2 CA THR A 298 14.138 -15.186 10.973 1.00 25.00 C ATOM 3 C THR A 298 13.274 -14.853 12.172 1.00 25.00 C ATOM 4 O THR A 298 12.850 -13.721 12.298 1.00 25.00 O ATOM 5 CB THR A 298 15.578 -15.453 11.447 1.00 25.00 C ATOM 6 OG1 THR A 298 16.477 -14.994 10.437 1.00 25.00 O ATOM 7 CG2 THR A 298 15.843 -16.944 11.666 1.00 25.00 C ATOM 0 HA THR A 298 13.740 -16.071 10.477 1.00 25.00 H new ATOM 0 HB THR A 298 15.722 -14.932 12.394 1.00 25.00 H new ATOM 0 HG1 THR A 298 16.077 -14.234 9.964 1.00 25.00 H new ATOM 0 HG21 THR A 298 16.871 -17.086 12.000 1.00 25.00 H new ATOM 0 HG22 THR A 298 15.159 -17.328 12.423 1.00 25.00 H new ATOM 0 HG23 THR A 298 15.688 -17.482 10.731 1.00 25.00 H new ATOM 17 N ASN A 299 13.011 -15.808 13.061 1.00 25.00 N ATOM 18 CA ASN A 299 12.211 -15.529 14.266 1.00 25.00 C ATOM 19 C ASN A 299 12.994 -14.620 15.206 1.00 25.00 C ATOM 20 O ASN A 299 12.438 -13.769 15.892 1.00 25.00 O ATOM 21 CB ASN A 299 11.792 -16.831 14.975 1.00 25.00 C ATOM 22 CG ASN A 299 12.964 -17.591 15.565 1.00 25.00 C ATOM 23 OD1 ASN A 299 14.036 -17.661 14.977 1.00 25.00 O ATOM 24 ND2 ASN A 299 12.765 -18.162 16.720 1.00 25.00 N ATOM 0 H ASN A 299 13.332 -16.772 12.978 1.00 25.00 H new ATOM 0 HA ASN A 299 11.296 -15.018 13.964 1.00 25.00 H new ATOM 0 HB2 ASN A 299 11.084 -16.594 15.769 1.00 25.00 H new ATOM 0 HB3 ASN A 299 11.271 -17.473 14.265 1.00 25.00 H new ATOM 0 HD21 ASN A 299 13.517 -18.689 17.164 1.00 25.00 H new ATOM 0 HD22 ASN A 299 11.858 -18.081 17.179 1.00 25.00 H new ATOM 31 N ARG A 300 14.307 -14.784 15.197 1.00 25.00 N ATOM 32 CA ARG A 300 15.217 -13.884 15.916 1.00 25.00 C ATOM 33 C ARG A 300 15.447 -12.731 14.935 1.00 25.00 C ATOM 34 O ARG A 300 16.468 -12.664 14.265 1.00 25.00 O ATOM 35 CB ARG A 300 16.516 -14.618 16.290 1.00 25.00 C ATOM 36 CG ARG A 300 17.426 -13.852 17.272 1.00 25.00 C ATOM 37 CD ARG A 300 16.871 -13.849 18.711 1.00 25.00 C ATOM 38 NE ARG A 300 16.881 -15.190 19.332 1.00 25.00 N ATOM 39 CZ ARG A 300 17.866 -15.694 20.075 1.00 25.00 C ATOM 40 NH1 ARG A 300 18.964 -15.027 20.340 1.00 25.00 N ATOM 41 NH2 ARG A 300 17.737 -16.892 20.571 1.00 25.00 N ATOM 0 H ARG A 300 14.778 -15.538 14.696 1.00 25.00 H new ATOM 0 HA ARG A 300 14.817 -13.524 16.864 1.00 25.00 H new ATOM 0 HB2 ARG A 300 16.260 -15.582 16.729 1.00 25.00 H new ATOM 0 HB3 ARG A 300 17.078 -14.822 15.379 1.00 25.00 H new ATOM 0 HG2 ARG A 300 18.418 -14.303 17.270 1.00 25.00 H new ATOM 0 HG3 ARG A 300 17.542 -12.824 16.929 1.00 25.00 H new ATOM 0 HD2 ARG A 300 17.462 -13.166 19.322 1.00 25.00 H new ATOM 0 HD3 ARG A 300 15.851 -13.466 18.701 1.00 25.00 H new ATOM 0 HE ARG A 300 16.064 -15.781 19.179 1.00 25.00 H new ATOM 0 HH11 ARG A 300 19.089 -14.084 19.973 1.00 25.00 H new ATOM 0 HH12 ARG A 300 19.693 -15.452 20.913 1.00 25.00 H new ATOM 0 HH21 ARG A 300 16.890 -17.431 20.389 1.00 25.00 H new ATOM 0 HH22 ARG A 300 18.483 -17.291 21.141 1.00 25.00 H new ATOM 55 N ARG A 301 14.451 -11.863 14.843 1.00 25.00 N ATOM 56 CA ARG A 301 14.408 -10.778 13.855 1.00 25.00 C ATOM 57 C ARG A 301 15.528 -9.735 13.892 1.00 25.00 C ATOM 58 O ARG A 301 16.064 -9.397 12.864 1.00 25.00 O ATOM 59 CB ARG A 301 13.082 -10.020 14.054 1.00 25.00 C ATOM 60 CG ARG A 301 11.858 -10.618 13.353 1.00 25.00 C ATOM 61 CD ARG A 301 11.920 -10.330 11.870 1.00 25.00 C ATOM 62 NE ARG A 301 10.641 -10.511 11.169 1.00 25.00 N ATOM 63 CZ ARG A 301 10.395 -10.090 9.930 1.00 25.00 C ATOM 64 NH1 ARG A 301 11.293 -9.474 9.204 1.00 25.00 N ATOM 65 NH2 ARG A 301 9.212 -10.286 9.415 1.00 25.00 N ATOM 0 H ARG A 301 13.636 -11.886 15.457 1.00 25.00 H new ATOM 0 HA ARG A 301 14.524 -11.282 12.896 1.00 25.00 H new ATOM 0 HB2 ARG A 301 12.874 -9.965 15.123 1.00 25.00 H new ATOM 0 HB3 ARG A 301 13.214 -8.997 13.702 1.00 25.00 H new ATOM 0 HG2 ARG A 301 11.822 -11.694 13.522 1.00 25.00 H new ATOM 0 HG3 ARG A 301 10.945 -10.198 13.776 1.00 25.00 H new ATOM 0 HD2 ARG A 301 12.260 -9.305 11.724 1.00 25.00 H new ATOM 0 HD3 ARG A 301 12.666 -10.981 11.415 1.00 25.00 H new ATOM 0 HE ARG A 301 9.891 -10.992 11.665 1.00 25.00 H new ATOM 0 HH11 ARG A 301 12.224 -9.300 9.583 1.00 25.00 H new ATOM 0 HH12 ARG A 301 11.062 -9.168 8.259 1.00 25.00 H new ATOM 0 HH21 ARG A 301 8.490 -10.756 9.961 1.00 25.00 H new ATOM 0 HH22 ARG A 301 9.010 -9.969 8.467 1.00 25.00 H new ATOM 79 N LYS A 302 15.841 -9.240 15.088 1.00 25.00 N ATOM 80 CA LYS A 302 16.798 -8.114 15.328 1.00 25.00 C ATOM 81 C LYS A 302 16.307 -6.776 14.734 1.00 25.00 C ATOM 82 O LYS A 302 16.989 -5.748 14.878 1.00 25.00 O ATOM 83 CB LYS A 302 18.192 -8.373 14.718 1.00 25.00 C ATOM 84 CG LYS A 302 18.852 -9.699 15.044 1.00 25.00 C ATOM 85 CD LYS A 302 20.174 -9.760 14.281 1.00 25.00 C ATOM 86 CE LYS A 302 20.869 -11.101 14.427 1.00 25.00 C ATOM 87 NZ LYS A 302 22.147 -11.101 13.623 1.00 25.00 N ATOM 0 H LYS A 302 15.437 -9.606 15.950 1.00 25.00 H new ATOM 0 HA LYS A 302 16.860 -8.052 16.414 1.00 25.00 H new ATOM 0 HB2 LYS A 302 18.107 -8.295 13.634 1.00 25.00 H new ATOM 0 HB3 LYS A 302 18.858 -7.574 15.044 1.00 25.00 H new ATOM 0 HG2 LYS A 302 19.025 -9.786 16.117 1.00 25.00 H new ATOM 0 HG3 LYS A 302 18.206 -10.529 14.757 1.00 25.00 H new ATOM 0 HD2 LYS A 302 19.989 -9.563 13.225 1.00 25.00 H new ATOM 0 HD3 LYS A 302 20.834 -8.971 14.641 1.00 25.00 H new ATOM 0 HE2 LYS A 302 21.088 -11.296 15.477 1.00 25.00 H new ATOM 0 HE3 LYS A 302 20.213 -11.901 14.085 1.00 25.00 H new ATOM 0 HZ1 LYS A 302 22.621 -12.021 13.725 1.00 25.00 H new ATOM 0 HZ2 LYS A 302 21.926 -10.934 12.620 1.00 25.00 H new ATOM 0 HZ3 LYS A 302 22.775 -10.348 13.969 1.00 25.00 H new HETATM 101 N SEP A 303 15.134 -6.797 14.101 1.00 25.00 N HETATM 102 CA SEP A 303 14.694 -5.725 13.171 1.00 25.00 C HETATM 103 CB SEP A 303 13.466 -6.197 12.372 1.00 25.00 C HETATM 104 OG SEP A 303 13.695 -7.477 11.808 1.00 25.00 O HETATM 105 C SEP A 303 14.363 -4.442 13.935 1.00 25.00 C HETATM 106 O SEP A 303 13.937 -4.500 15.099 1.00 25.00 O HETATM 107 P SEP A 303 14.078 -7.644 10.255 1.00 25.00 P HETATM 108 O1P SEP A 303 13.029 -6.893 9.539 1.00 25.00 O HETATM 109 O2P SEP A 303 15.415 -7.051 10.151 1.00 25.00 O HETATM 110 O3P SEP A 303 14.025 -9.102 10.029 1.00 25.00 O HETATM 0 HB3 SEP A 303 12.594 -6.233 13.024 1.00 25.00 H new HETATM 0 HB2 SEP A 303 13.243 -5.481 11.581 1.00 25.00 H new HETATM 0 HA SEP A 303 15.510 -5.510 12.482 1.00 25.00 H new HETATM 0 H SEP A 303 14.630 -7.683 14.132 1.00 25.00 H new ATOM 115 N GLY A 304 14.489 -3.296 13.260 1.00 25.00 N ATOM 116 CA GLY A 304 13.953 -2.033 13.768 1.00 25.00 C ATOM 117 C GLY A 304 14.929 -1.377 14.717 1.00 25.00 C ATOM 118 O GLY A 304 15.367 -0.261 14.473 1.00 25.00 O ATOM 0 H GLY A 304 14.959 -3.218 12.358 1.00 25.00 H new ATOM 0 HA2 GLY A 304 13.742 -1.362 12.936 1.00 25.00 H new ATOM 0 HA3 GLY A 304 13.008 -2.214 14.280 1.00 25.00 H new ATOM 122 N LYS A 305 15.300 -2.073 15.783 1.00 25.00 N ATOM 123 CA LYS A 305 16.303 -1.559 16.720 1.00 25.00 C ATOM 124 C LYS A 305 17.597 -1.401 15.941 1.00 25.00 C ATOM 125 O LYS A 305 18.282 -0.390 16.053 1.00 25.00 O ATOM 126 CB LYS A 305 16.492 -2.517 17.908 1.00 25.00 C ATOM 127 CG LYS A 305 17.718 -2.215 18.799 1.00 25.00 C ATOM 128 CD LYS A 305 17.652 -0.841 19.476 1.00 25.00 C ATOM 129 CE LYS A 305 18.939 -0.574 20.252 1.00 25.00 C ATOM 130 NZ LYS A 305 18.933 0.788 20.893 1.00 25.00 N ATOM 0 H LYS A 305 14.927 -2.991 16.024 1.00 25.00 H new ATOM 0 HA LYS A 305 15.984 -0.604 17.137 1.00 25.00 H new ATOM 0 HB2 LYS A 305 15.595 -2.486 18.527 1.00 25.00 H new ATOM 0 HB3 LYS A 305 16.581 -3.534 17.525 1.00 25.00 H new ATOM 0 HG2 LYS A 305 17.801 -2.986 19.565 1.00 25.00 H new ATOM 0 HG3 LYS A 305 18.622 -2.270 18.192 1.00 25.00 H new ATOM 0 HD2 LYS A 305 17.503 -0.064 18.726 1.00 25.00 H new ATOM 0 HD3 LYS A 305 16.797 -0.800 20.151 1.00 25.00 H new ATOM 0 HE2 LYS A 305 19.065 -1.337 21.020 1.00 25.00 H new ATOM 0 HE3 LYS A 305 19.793 -0.655 19.579 1.00 25.00 H new ATOM 0 HZ1 LYS A 305 19.823 0.932 21.411 1.00 25.00 H new ATOM 0 HZ2 LYS A 305 18.838 1.517 20.158 1.00 25.00 H new ATOM 0 HZ3 LYS A 305 18.133 0.857 21.554 1.00 25.00 H new ATOM 144 N TYR A 306 17.911 -2.404 15.138 1.00 25.00 N ATOM 145 CA TYR A 306 19.077 -2.343 14.271 1.00 25.00 C ATOM 146 C TYR A 306 18.760 -1.538 13.015 1.00 25.00 C ATOM 147 O TYR A 306 19.522 -0.674 12.623 1.00 25.00 O ATOM 148 CB TYR A 306 19.505 -3.752 13.870 1.00 25.00 C ATOM 149 CG TYR A 306 20.524 -3.748 12.762 1.00 25.00 C ATOM 150 CD1 TYR A 306 21.818 -3.213 12.963 1.00 25.00 C ATOM 151 CD2 TYR A 306 20.201 -4.261 11.491 1.00 25.00 C ATOM 152 CE1 TYR A 306 22.762 -3.186 11.903 1.00 25.00 C ATOM 153 CE2 TYR A 306 21.138 -4.233 10.438 1.00 25.00 C ATOM 154 CZ TYR A 306 22.407 -3.691 10.650 1.00 25.00 C ATOM 155 OH TYR A 306 23.298 -3.647 9.612 1.00 25.00 O ATOM 0 H TYR A 306 17.376 -3.270 15.068 1.00 25.00 H new ATOM 0 HA TYR A 306 19.887 -1.857 14.815 1.00 25.00 H new ATOM 0 HB2 TYR A 306 19.919 -4.264 14.739 1.00 25.00 H new ATOM 0 HB3 TYR A 306 18.629 -4.318 13.553 1.00 25.00 H new ATOM 0 HD1 TYR A 306 22.090 -2.821 13.932 1.00 25.00 H new ATOM 0 HD2 TYR A 306 19.221 -4.682 11.320 1.00 25.00 H new ATOM 0 HE1 TYR A 306 23.749 -2.777 12.064 1.00 25.00 H new ATOM 0 HE2 TYR A 306 20.875 -4.630 9.469 1.00 25.00 H new ATOM 0 HH TYR A 306 22.843 -3.333 8.803 1.00 25.00 H new ATOM 165 N LYS A 307 17.623 -1.815 12.388 1.00 25.00 N ATOM 166 CA LYS A 307 17.289 -1.152 11.122 1.00 25.00 C ATOM 167 C LYS A 307 17.215 0.373 11.177 1.00 25.00 C ATOM 168 O LYS A 307 17.582 1.039 10.223 1.00 25.00 O ATOM 169 CB LYS A 307 16.027 -1.730 10.494 1.00 25.00 C ATOM 170 CG LYS A 307 16.273 -3.132 9.964 1.00 25.00 C ATOM 171 CD LYS A 307 15.135 -3.646 9.116 1.00 25.00 C ATOM 172 CE LYS A 307 15.668 -4.707 8.166 1.00 25.00 C ATOM 173 NZ LYS A 307 14.567 -5.527 7.584 1.00 25.00 N ATOM 0 H LYS A 307 16.925 -2.480 12.723 1.00 25.00 H new ATOM 0 HA LYS A 307 18.143 -1.372 10.482 1.00 25.00 H new ATOM 0 HB2 LYS A 307 15.227 -1.753 11.234 1.00 25.00 H new ATOM 0 HB3 LYS A 307 15.693 -1.084 9.682 1.00 25.00 H new ATOM 0 HG2 LYS A 307 17.190 -3.137 9.375 1.00 25.00 H new ATOM 0 HG3 LYS A 307 16.430 -3.810 10.803 1.00 25.00 H new ATOM 0 HD2 LYS A 307 14.353 -4.066 9.749 1.00 25.00 H new ATOM 0 HD3 LYS A 307 14.685 -2.828 8.553 1.00 25.00 H new ATOM 0 HE2 LYS A 307 16.229 -4.228 7.363 1.00 25.00 H new ATOM 0 HE3 LYS A 307 16.363 -5.356 8.698 1.00 25.00 H new ATOM 0 HZ1 LYS A 307 14.972 -6.303 7.022 1.00 25.00 H new ATOM 0 HZ2 LYS A 307 13.985 -5.921 8.351 1.00 25.00 H new ATOM 0 HZ3 LYS A 307 13.975 -4.929 6.973 1.00 25.00 H new ATOM 187 N LYS A 308 16.764 0.951 12.281 1.00 25.00 N ATOM 188 CA LYS A 308 16.738 2.413 12.360 1.00 25.00 C ATOM 189 C LYS A 308 18.161 2.965 12.460 1.00 25.00 C ATOM 190 O LYS A 308 18.401 4.072 12.035 1.00 25.00 O ATOM 191 CB LYS A 308 15.868 2.927 13.516 1.00 25.00 C ATOM 192 CG LYS A 308 15.734 4.461 13.493 1.00 25.00 C ATOM 193 CD LYS A 308 14.318 4.976 13.652 1.00 25.00 C ATOM 194 CE LYS A 308 14.328 6.482 13.367 1.00 25.00 C ATOM 195 NZ LYS A 308 12.982 7.138 13.405 1.00 25.00 N ATOM 0 H LYS A 308 16.423 0.458 13.106 1.00 25.00 H new ATOM 0 HA LYS A 308 16.279 2.777 11.441 1.00 25.00 H new ATOM 0 HB2 LYS A 308 14.878 2.475 13.455 1.00 25.00 H new ATOM 0 HB3 LYS A 308 16.303 2.614 14.465 1.00 25.00 H new ATOM 0 HG2 LYS A 308 16.349 4.878 14.291 1.00 25.00 H new ATOM 0 HG3 LYS A 308 16.138 4.833 12.551 1.00 25.00 H new ATOM 0 HD2 LYS A 308 13.646 4.462 12.964 1.00 25.00 H new ATOM 0 HD3 LYS A 308 13.952 4.781 14.660 1.00 25.00 H new ATOM 0 HE2 LYS A 308 14.975 6.971 14.095 1.00 25.00 H new ATOM 0 HE3 LYS A 308 14.770 6.649 12.385 1.00 25.00 H new ATOM 0 HZ1 LYS A 308 13.084 8.153 13.201 1.00 25.00 H new ATOM 0 HZ2 LYS A 308 12.363 6.703 12.691 1.00 25.00 H new ATOM 0 HZ3 LYS A 308 12.562 7.015 14.349 1.00 25.00 H new ATOM 209 N VAL A 309 19.106 2.206 12.996 1.00 25.00 N ATOM 210 CA VAL A 309 20.493 2.682 13.061 1.00 25.00 C ATOM 211 C VAL A 309 21.039 2.780 11.652 1.00 25.00 C ATOM 212 O VAL A 309 21.718 3.747 11.328 1.00 25.00 O ATOM 213 CB VAL A 309 21.390 1.768 13.943 1.00 25.00 C ATOM 214 CG1 VAL A 309 22.889 1.995 13.680 1.00 25.00 C ATOM 215 CG2 VAL A 309 21.093 2.062 15.391 1.00 25.00 C ATOM 0 H VAL A 309 18.950 1.277 13.386 1.00 25.00 H new ATOM 0 HA VAL A 309 20.502 3.664 13.533 1.00 25.00 H new ATOM 0 HB VAL A 309 21.167 0.730 13.695 1.00 25.00 H new ATOM 0 HG11 VAL A 309 23.475 1.334 14.319 1.00 25.00 H new ATOM 0 HG12 VAL A 309 23.112 1.780 12.635 1.00 25.00 H new ATOM 0 HG13 VAL A 309 23.144 3.032 13.899 1.00 25.00 H new ATOM 0 HG21 VAL A 309 21.714 1.429 16.025 1.00 25.00 H new ATOM 0 HG22 VAL A 309 21.309 3.110 15.601 1.00 25.00 H new ATOM 0 HG23 VAL A 309 20.041 1.860 15.595 1.00 25.00 H new ATOM 225 N GLU A 310 20.719 1.806 10.810 1.00 25.00 N ATOM 226 CA GLU A 310 21.158 1.844 9.418 1.00 25.00 C ATOM 227 C GLU A 310 20.667 3.147 8.793 1.00 25.00 C ATOM 228 O GLU A 310 21.438 3.875 8.205 1.00 25.00 O ATOM 229 CB GLU A 310 20.615 0.643 8.633 1.00 25.00 C ATOM 230 CG GLU A 310 21.083 -0.707 9.166 1.00 25.00 C ATOM 231 CD GLU A 310 20.504 -1.880 8.379 1.00 25.00 C ATOM 232 OE1 GLU A 310 19.263 -2.057 8.394 1.00 25.00 O ATOM 233 OE2 GLU A 310 21.287 -2.636 7.756 1.00 25.00 O ATOM 0 H GLU A 310 20.164 0.988 11.061 1.00 25.00 H new ATOM 0 HA GLU A 310 22.246 1.794 9.382 1.00 25.00 H new ATOM 0 HB2 GLU A 310 19.526 0.672 8.652 1.00 25.00 H new ATOM 0 HB3 GLU A 310 20.919 0.736 7.590 1.00 25.00 H new ATOM 0 HG2 GLU A 310 22.171 -0.751 9.129 1.00 25.00 H new ATOM 0 HG3 GLU A 310 20.796 -0.800 10.213 1.00 25.00 H new ATOM 240 N ILE A 311 19.385 3.446 8.950 1.00 25.00 N ATOM 241 CA ILE A 311 18.797 4.676 8.397 1.00 25.00 C ATOM 242 C ILE A 311 19.388 5.933 9.069 1.00 25.00 C ATOM 243 O ILE A 311 19.578 6.970 8.429 1.00 25.00 O ATOM 244 CB ILE A 311 17.236 4.664 8.568 1.00 25.00 C ATOM 245 CG1 ILE A 311 16.638 3.433 7.849 1.00 25.00 C ATOM 246 CG2 ILE A 311 16.600 5.963 7.988 1.00 25.00 C ATOM 247 CD1 ILE A 311 15.161 3.149 8.187 1.00 25.00 C ATOM 0 H ILE A 311 18.724 2.857 9.456 1.00 25.00 H new ATOM 0 HA ILE A 311 19.041 4.710 7.335 1.00 25.00 H new ATOM 0 HB ILE A 311 17.012 4.613 9.633 1.00 25.00 H new ATOM 0 HG12 ILE A 311 16.730 3.577 6.772 1.00 25.00 H new ATOM 0 HG13 ILE A 311 17.231 2.555 8.105 1.00 25.00 H new ATOM 0 HG21 ILE A 311 15.518 5.929 8.119 1.00 25.00 H new ATOM 0 HG22 ILE A 311 17.002 6.830 8.512 1.00 25.00 H new ATOM 0 HG23 ILE A 311 16.834 6.040 6.926 1.00 25.00 H new ATOM 0 HD11 ILE A 311 14.825 2.269 7.639 1.00 25.00 H new ATOM 0 HD12 ILE A 311 15.061 2.970 9.257 1.00 25.00 H new ATOM 0 HD13 ILE A 311 14.552 4.007 7.904 1.00 25.00 H new ATOM 259 N LYS A 312 19.680 5.849 10.359 1.00 25.00 N ATOM 260 CA LYS A 312 20.214 6.995 11.097 1.00 25.00 C ATOM 261 C LYS A 312 21.565 7.389 10.541 1.00 25.00 C ATOM 262 O LYS A 312 21.810 8.566 10.261 1.00 25.00 O ATOM 263 CB LYS A 312 20.333 6.683 12.595 1.00 25.00 C ATOM 264 CG LYS A 312 20.513 7.923 13.455 1.00 25.00 C ATOM 265 CD LYS A 312 19.173 8.621 13.696 1.00 25.00 C ATOM 266 CE LYS A 312 19.306 10.137 13.637 1.00 25.00 C ATOM 267 NZ LYS A 312 20.246 10.661 14.669 1.00 25.00 N ATOM 0 H LYS A 312 19.558 5.005 10.918 1.00 25.00 H new ATOM 0 HA LYS A 312 19.520 7.827 10.977 1.00 25.00 H new ATOM 0 HB2 LYS A 312 19.439 6.150 12.920 1.00 25.00 H new ATOM 0 HB3 LYS A 312 21.178 6.014 12.754 1.00 25.00 H new ATOM 0 HG2 LYS A 312 20.960 7.646 14.410 1.00 25.00 H new ATOM 0 HG3 LYS A 312 21.203 8.611 12.967 1.00 25.00 H new ATOM 0 HD2 LYS A 312 18.451 8.290 12.949 1.00 25.00 H new ATOM 0 HD3 LYS A 312 18.781 8.328 14.670 1.00 25.00 H new ATOM 0 HE2 LYS A 312 19.655 10.431 12.647 1.00 25.00 H new ATOM 0 HE3 LYS A 312 18.325 10.592 13.777 1.00 25.00 H new ATOM 0 HZ1 LYS A 312 20.253 11.700 14.636 1.00 25.00 H new ATOM 0 HZ2 LYS A 312 19.938 10.347 15.611 1.00 25.00 H new ATOM 0 HZ3 LYS A 312 21.204 10.302 14.481 1.00 25.00 H new ATOM 281 N GLU A 313 22.425 6.401 10.379 1.00 25.00 N ATOM 282 CA GLU A 313 23.759 6.619 9.825 1.00 25.00 C ATOM 283 C GLU A 313 23.687 6.938 8.324 1.00 25.00 C ATOM 284 O GLU A 313 24.536 7.652 7.803 1.00 25.00 O ATOM 285 CB GLU A 313 24.637 5.397 10.112 1.00 25.00 C ATOM 286 CG GLU A 313 24.881 5.229 11.623 1.00 25.00 C ATOM 287 CD GLU A 313 25.749 4.028 11.979 1.00 25.00 C ATOM 288 OE1 GLU A 313 26.288 3.364 11.071 1.00 25.00 O ATOM 289 OE2 GLU A 313 25.896 3.762 13.196 1.00 25.00 O ATOM 0 H GLU A 313 22.227 5.431 10.624 1.00 25.00 H new ATOM 0 HA GLU A 313 24.212 7.486 10.306 1.00 25.00 H new ATOM 0 HB2 GLU A 313 24.158 4.501 9.716 1.00 25.00 H new ATOM 0 HB3 GLU A 313 25.592 5.503 9.596 1.00 25.00 H new ATOM 0 HG2 GLU A 313 25.353 6.133 12.007 1.00 25.00 H new ATOM 0 HG3 GLU A 313 23.920 5.132 12.128 1.00 25.00 H new ATOM 296 N LEU A 314 22.650 6.447 7.650 1.00 25.00 N ATOM 297 CA LEU A 314 22.381 6.745 6.228 1.00 25.00 C ATOM 298 C LEU A 314 21.801 8.162 6.033 1.00 25.00 C ATOM 299 O LEU A 314 21.152 8.460 5.043 1.00 25.00 O ATOM 300 CB LEU A 314 21.446 5.678 5.624 1.00 25.00 C ATOM 301 CG LEU A 314 21.358 5.514 4.093 1.00 25.00 C ATOM 302 CD1 LEU A 314 22.722 5.190 3.475 1.00 25.00 C ATOM 303 CD2 LEU A 314 20.372 4.384 3.779 1.00 25.00 C ATOM 0 H LEU A 314 21.961 5.824 8.071 1.00 25.00 H new ATOM 0 HA LEU A 314 23.334 6.716 5.699 1.00 25.00 H new ATOM 0 HB2 LEU A 314 21.743 4.714 6.038 1.00 25.00 H new ATOM 0 HB3 LEU A 314 20.439 5.885 5.987 1.00 25.00 H new ATOM 0 HG LEU A 314 21.018 6.456 3.663 1.00 25.00 H new ATOM 0 HD11 LEU A 314 22.616 5.082 2.396 1.00 25.00 H new ATOM 0 HD12 LEU A 314 23.421 5.998 3.692 1.00 25.00 H new ATOM 0 HD13 LEU A 314 23.101 4.259 3.897 1.00 25.00 H new ATOM 0 HD21 LEU A 314 20.298 4.255 2.699 1.00 25.00 H new ATOM 0 HD22 LEU A 314 20.724 3.457 4.232 1.00 25.00 H new ATOM 0 HD23 LEU A 314 19.391 4.635 4.182 1.00 25.00 H new ATOM 315 N GLY A 315 22.063 9.034 6.992 1.00 25.00 N ATOM 316 CA GLY A 315 21.655 10.426 6.887 1.00 25.00 C ATOM 317 C GLY A 315 20.385 10.908 7.559 1.00 25.00 C ATOM 318 O GLY A 315 20.025 12.065 7.361 1.00 25.00 O ATOM 0 H GLY A 315 22.557 8.803 7.854 1.00 25.00 H new ATOM 0 HA2 GLY A 315 22.474 11.031 7.275 1.00 25.00 H new ATOM 0 HA3 GLY A 315 21.564 10.655 5.825 1.00 25.00 H new ATOM 322 N GLU A 316 19.722 10.124 8.402 1.00 25.00 N ATOM 323 CA GLU A 316 18.608 10.692 9.189 1.00 25.00 C ATOM 324 C GLU A 316 19.204 11.740 10.146 1.00 25.00 C ATOM 325 O GLU A 316 18.512 12.611 10.653 1.00 25.00 O ATOM 326 CB GLU A 316 17.841 9.634 9.983 1.00 25.00 C ATOM 327 CG GLU A 316 16.428 10.074 10.392 1.00 25.00 C ATOM 328 CD GLU A 316 16.221 10.083 11.908 1.00 25.00 C ATOM 329 OE1 GLU A 316 15.900 9.014 12.479 1.00 25.00 O ATOM 330 OE2 GLU A 316 16.368 11.157 12.540 1.00 25.00 O ATOM 0 H GLU A 316 19.916 9.135 8.562 1.00 25.00 H new ATOM 0 HA GLU A 316 17.887 11.138 8.503 1.00 25.00 H new ATOM 0 HB2 GLU A 316 17.770 8.725 9.386 1.00 25.00 H new ATOM 0 HB3 GLU A 316 18.408 9.383 10.880 1.00 25.00 H new ATOM 0 HG2 GLU A 316 16.236 11.072 9.999 1.00 25.00 H new ATOM 0 HG3 GLU A 316 15.698 9.405 9.935 1.00 25.00 H new ATOM 337 N LEU A 317 20.515 11.670 10.364 1.00 25.00 N ATOM 338 CA LEU A 317 21.231 12.691 11.138 1.00 25.00 C ATOM 339 C LEU A 317 21.105 14.057 10.448 1.00 25.00 C ATOM 340 O LEU A 317 20.996 15.088 11.103 1.00 25.00 O ATOM 341 CB LEU A 317 22.716 12.321 11.238 1.00 25.00 C ATOM 342 CG LEU A 317 23.077 11.202 12.200 1.00 25.00 C ATOM 343 CD1 LEU A 317 24.281 10.492 11.640 1.00 25.00 C ATOM 344 CD2 LEU A 317 23.386 11.812 13.556 1.00 25.00 C ATOM 0 H LEU A 317 21.108 10.916 10.016 1.00 25.00 H new ATOM 0 HA LEU A 317 20.795 12.743 12.136 1.00 25.00 H new ATOM 0 HB2 LEU A 317 23.065 12.041 10.244 1.00 25.00 H new ATOM 0 HB3 LEU A 317 23.270 13.213 11.530 1.00 25.00 H new ATOM 0 HG LEU A 317 22.260 10.490 12.320 1.00 25.00 H new ATOM 0 HD11 LEU A 317 24.568 9.680 12.308 1.00 25.00 H new ATOM 0 HD12 LEU A 317 24.040 10.086 10.658 1.00 25.00 H new ATOM 0 HD13 LEU A 317 25.108 11.196 11.548 1.00 25.00 H new ATOM 0 HD21 LEU A 317 23.647 11.022 14.260 1.00 25.00 H new ATOM 0 HD22 LEU A 317 24.222 12.505 13.461 1.00 25.00 H new ATOM 0 HD23 LEU A 317 22.510 12.348 13.922 1.00 25.00 H new ATOM 356 N ARG A 318 21.108 14.036 9.120 1.00 25.00 N ATOM 357 CA ARG A 318 20.968 15.227 8.277 1.00 25.00 C ATOM 358 C ARG A 318 19.483 15.485 8.004 1.00 25.00 C ATOM 359 O ARG A 318 19.116 16.472 7.377 1.00 25.00 O ATOM 360 CB ARG A 318 21.683 14.942 6.944 1.00 25.00 C ATOM 361 CG ARG A 318 22.017 16.160 6.101 1.00 25.00 C ATOM 362 CD ARG A 318 22.370 15.732 4.680 1.00 25.00 C ATOM 363 NE ARG A 318 22.813 16.865 3.851 1.00 25.00 N ATOM 364 CZ ARG A 318 23.018 16.815 2.537 1.00 25.00 C ATOM 365 NH1 ARG A 318 22.821 15.737 1.829 1.00 25.00 N ATOM 366 NH2 ARG A 318 23.424 17.890 1.919 1.00 25.00 N ATOM 0 H ARG A 318 21.210 13.174 8.584 1.00 25.00 H new ATOM 0 HA ARG A 318 21.398 16.099 8.770 1.00 25.00 H new ATOM 0 HB2 ARG A 318 22.608 14.406 7.157 1.00 25.00 H new ATOM 0 HB3 ARG A 318 21.056 14.275 6.352 1.00 25.00 H new ATOM 0 HG2 ARG A 318 21.168 16.844 6.083 1.00 25.00 H new ATOM 0 HG3 ARG A 318 22.853 16.701 6.545 1.00 25.00 H new ATOM 0 HD2 ARG A 318 23.158 14.979 4.714 1.00 25.00 H new ATOM 0 HD3 ARG A 318 21.501 15.263 4.217 1.00 25.00 H new ATOM 0 HE ARG A 318 22.975 17.756 4.319 1.00 25.00 H new ATOM 0 HH11 ARG A 318 22.495 14.882 2.281 1.00 25.00 H new ATOM 0 HH12 ARG A 318 22.992 15.749 0.824 1.00 25.00 H new ATOM 0 HH21 ARG A 318 23.579 18.751 2.443 1.00 25.00 H new ATOM 0 HH22 ARG A 318 23.586 17.869 0.912 1.00 25.00 H new ATOM 380 N LYS A 319 18.656 14.557 8.477 1.00 25.00 N ATOM 381 CA LYS A 319 17.203 14.516 8.231 1.00 25.00 C ATOM 382 C LYS A 319 16.942 14.357 6.745 1.00 25.00 C ATOM 383 O LYS A 319 15.982 14.880 6.195 1.00 25.00 O ATOM 384 CB LYS A 319 16.463 15.716 8.843 1.00 25.00 C ATOM 385 CG LYS A 319 16.547 15.754 10.370 1.00 25.00 C ATOM 386 CD LYS A 319 15.771 14.581 11.008 1.00 25.00 C ATOM 387 CE LYS A 319 15.972 14.531 12.507 1.00 25.00 C ATOM 388 NZ LYS A 319 15.405 15.746 13.170 1.00 25.00 N ATOM 0 H LYS A 319 18.980 13.786 9.061 1.00 25.00 H new ATOM 0 HA LYS A 319 16.792 13.646 8.743 1.00 25.00 H new ATOM 0 HB2 LYS A 319 16.880 16.638 8.439 1.00 25.00 H new ATOM 0 HB3 LYS A 319 15.416 15.682 8.543 1.00 25.00 H new ATOM 0 HG2 LYS A 319 17.591 15.712 10.679 1.00 25.00 H new ATOM 0 HG3 LYS A 319 16.144 16.699 10.734 1.00 25.00 H new ATOM 0 HD2 LYS A 319 14.709 14.683 10.786 1.00 25.00 H new ATOM 0 HD3 LYS A 319 16.101 13.642 10.564 1.00 25.00 H new ATOM 0 HE2 LYS A 319 15.496 13.638 12.911 1.00 25.00 H new ATOM 0 HE3 LYS A 319 17.036 14.454 12.731 1.00 25.00 H new ATOM 0 HZ1 LYS A 319 15.450 15.631 14.203 1.00 25.00 H new ATOM 0 HZ2 LYS A 319 15.956 16.583 12.890 1.00 25.00 H new ATOM 0 HZ3 LYS A 319 14.414 15.870 12.879 1.00 25.00 H new ATOM 402 N GLU A 320 17.817 13.583 6.130 1.00 25.00 N ATOM 403 CA GLU A 320 17.705 13.192 4.739 1.00 25.00 C ATOM 404 C GLU A 320 17.238 11.735 4.840 1.00 25.00 C ATOM 405 O GLU A 320 18.009 10.858 5.231 1.00 25.00 O ATOM 406 CB GLU A 320 19.074 13.336 4.070 1.00 25.00 C ATOM 407 CG GLU A 320 19.095 13.088 2.578 1.00 25.00 C ATOM 408 CD GLU A 320 20.401 13.576 1.962 1.00 25.00 C ATOM 409 OE1 GLU A 320 21.474 13.376 2.581 1.00 25.00 O ATOM 410 OE2 GLU A 320 20.366 14.189 0.872 1.00 25.00 O ATOM 0 H GLU A 320 18.642 13.202 6.594 1.00 25.00 H new ATOM 0 HA GLU A 320 17.022 13.792 4.137 1.00 25.00 H new ATOM 0 HB2 GLU A 320 19.448 14.342 4.260 1.00 25.00 H new ATOM 0 HB3 GLU A 320 19.767 12.643 4.546 1.00 25.00 H new ATOM 0 HG2 GLU A 320 18.971 12.023 2.381 1.00 25.00 H new ATOM 0 HG3 GLU A 320 18.254 13.599 2.109 1.00 25.00 H new ATOM 417 N PRO A 321 15.952 11.465 4.557 1.00 25.00 N ATOM 418 CA PRO A 321 15.495 10.090 4.776 1.00 25.00 C ATOM 419 C PRO A 321 15.856 9.117 3.657 1.00 25.00 C ATOM 420 O PRO A 321 16.156 9.514 2.537 1.00 25.00 O ATOM 421 CB PRO A 321 13.984 10.262 4.871 1.00 25.00 C ATOM 422 CG PRO A 321 13.697 11.353 3.912 1.00 25.00 C ATOM 423 CD PRO A 321 14.848 12.326 4.086 1.00 25.00 C ATOM 0 HA PRO A 321 15.969 9.648 5.653 1.00 25.00 H new ATOM 0 HB2 PRO A 321 13.459 9.345 4.604 1.00 25.00 H new ATOM 0 HB3 PRO A 321 13.673 10.525 5.882 1.00 25.00 H new ATOM 0 HG2 PRO A 321 13.645 10.979 2.890 1.00 25.00 H new ATOM 0 HG3 PRO A 321 12.740 11.828 4.127 1.00 25.00 H new ATOM 0 HD2 PRO A 321 15.098 12.825 3.150 1.00 25.00 H new ATOM 0 HD3 PRO A 321 14.610 13.106 4.809 1.00 25.00 H new ATOM 431 N SER A 322 15.811 7.830 3.977 1.00 25.00 N ATOM 432 CA SER A 322 16.114 6.779 3.009 1.00 25.00 C ATOM 433 C SER A 322 14.910 6.448 2.130 1.00 25.00 C ATOM 434 O SER A 322 15.057 5.853 1.063 1.00 25.00 O ATOM 435 CB SER A 322 16.528 5.517 3.762 1.00 25.00 C ATOM 436 OG SER A 322 15.489 5.101 4.640 1.00 25.00 O ATOM 0 H SER A 322 15.566 7.486 4.905 1.00 25.00 H new ATOM 0 HA SER A 322 16.917 7.138 2.366 1.00 25.00 H new ATOM 0 HB2 SER A 322 16.755 4.721 3.053 1.00 25.00 H new ATOM 0 HB3 SER A 322 17.439 5.707 4.330 1.00 25.00 H new ATOM 0 HG SER A 322 15.612 4.156 4.868 1.00 25.00 H new ATOM 442 N LEU A 323 13.723 6.821 2.600 1.00 25.00 N ATOM 443 CA LEU A 323 12.463 6.566 1.914 1.00 25.00 C ATOM 444 C LEU A 323 11.446 7.513 2.529 1.00 25.00 C ATOM 445 O LEU A 323 10.397 7.774 1.916 1.00 25.00 O ATOM 446 CB LEU A 323 12.032 5.104 2.113 1.00 25.00 C ATOM 447 CG LEU A 323 11.768 4.623 3.536 1.00 25.00 C ATOM 448 CD1 LEU A 323 10.280 4.641 3.818 1.00 25.00 C ATOM 449 CD2 LEU A 323 12.315 3.215 3.624 1.00 25.00 C ATOM 450 OXT LEU A 323 11.738 7.972 3.656 1.00 25.00 O ATOM 0 H LEU A 323 13.609 7.317 3.484 1.00 25.00 H new ATOM 0 HA LEU A 323 12.554 6.729 0.840 1.00 25.00 H new ATOM 0 HB2 LEU A 323 11.124 4.941 1.532 1.00 25.00 H new ATOM 0 HB3 LEU A 323 12.805 4.467 1.683 1.00 25.00 H new ATOM 0 HG LEU A 323 12.247 5.268 4.273 1.00 25.00 H new ATOM 0 HD11 LEU A 323 10.098 4.296 4.836 1.00 25.00 H new ATOM 0 HD12 LEU A 323 9.901 5.657 3.706 1.00 25.00 H new ATOM 0 HD13 LEU A 323 9.769 3.983 3.115 1.00 25.00 H new ATOM 0 HD21 LEU A 323 12.150 2.823 4.628 1.00 25.00 H new ATOM 0 HD22 LEU A 323 11.806 2.581 2.899 1.00 25.00 H new ATOM 0 HD23 LEU A 323 13.384 3.226 3.409 1.00 25.00 H new TER 462 LEU A 323