USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=7 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 16:sc= 0.585 USER MOD Single : A 299 ASN : amide:sc= -0.0104 K(o=-0.01,f=-1.7!) USER MOD Single : A 302 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 305 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00198) USER MOD Single : A 306 TYR OH : rot 180:sc= 0 USER MOD Single : A 307 LYS NZ :NH3+ -164:sc= 0.331 (180deg=-0.223!) USER MOD Single : A 308 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 312 LYS NZ :NH3+ -159:sc= 0.537 (180deg=0.144) USER MOD Single : A 319 LYS NZ :NH3+ -176:sc= 0.00714 (180deg=-0.0499) USER MOD Single : A 322 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 298 13.513 1.221 2.087 1.00 25.00 N ATOM 2 CA THR A 298 14.683 0.427 1.609 1.00 25.00 C ATOM 3 C THR A 298 14.228 -0.892 0.998 1.00 25.00 C ATOM 4 O THR A 298 13.612 -1.710 1.676 1.00 25.00 O ATOM 5 CB THR A 298 15.622 0.136 2.788 1.00 25.00 C ATOM 6 OG1 THR A 298 15.631 1.276 3.646 1.00 25.00 O ATOM 7 CG2 THR A 298 17.046 -0.132 2.317 1.00 25.00 C ATOM 0 HA THR A 298 15.205 1.007 0.848 1.00 25.00 H new ATOM 0 HB THR A 298 15.262 -0.752 3.308 1.00 25.00 H new ATOM 0 HG1 THR A 298 14.867 1.852 3.433 1.00 25.00 H new ATOM 0 HG21 THR A 298 17.682 -0.334 3.179 1.00 25.00 H new ATOM 0 HG22 THR A 298 17.053 -0.995 1.651 1.00 25.00 H new ATOM 0 HG23 THR A 298 17.423 0.741 1.784 1.00 25.00 H new ATOM 17 N ASN A 299 14.510 -1.108 -0.282 1.00 25.00 N ATOM 18 CA ASN A 299 13.993 -2.292 -0.988 1.00 25.00 C ATOM 19 C ASN A 299 14.566 -3.626 -0.517 1.00 25.00 C ATOM 20 O ASN A 299 13.906 -4.644 -0.650 1.00 25.00 O ATOM 21 CB ASN A 299 14.194 -2.148 -2.503 1.00 25.00 C ATOM 22 CG ASN A 299 13.239 -1.152 -3.116 1.00 25.00 C ATOM 23 OD1 ASN A 299 12.332 -0.669 -2.450 1.00 25.00 O ATOM 24 ND2 ASN A 299 13.437 -0.833 -4.362 1.00 25.00 N ATOM 0 H ASN A 299 15.087 -0.491 -0.854 1.00 25.00 H new ATOM 0 HA ASN A 299 12.932 -2.322 -0.742 1.00 25.00 H new ATOM 0 HB2 ASN A 299 15.219 -1.836 -2.703 1.00 25.00 H new ATOM 0 HB3 ASN A 299 14.058 -3.119 -2.979 1.00 25.00 H new ATOM 0 HD21 ASN A 299 12.825 -0.157 -4.819 1.00 25.00 H new ATOM 0 HD22 ASN A 299 14.205 -1.259 -4.882 1.00 25.00 H new ATOM 31 N ARG A 300 15.741 -3.623 0.104 1.00 25.00 N ATOM 32 CA ARG A 300 16.314 -4.871 0.642 1.00 25.00 C ATOM 33 C ARG A 300 15.362 -5.545 1.640 1.00 25.00 C ATOM 34 O ARG A 300 15.311 -6.763 1.729 1.00 25.00 O ATOM 35 CB ARG A 300 17.678 -4.617 1.315 1.00 25.00 C ATOM 36 CG ARG A 300 18.767 -4.127 0.347 1.00 25.00 C ATOM 37 CD ARG A 300 20.197 -4.401 0.868 1.00 25.00 C ATOM 38 NE ARG A 300 20.584 -3.569 2.028 1.00 25.00 N ATOM 39 CZ ARG A 300 21.781 -3.589 2.616 1.00 25.00 C ATOM 40 NH1 ARG A 300 22.748 -4.377 2.216 1.00 25.00 N ATOM 41 NH2 ARG A 300 22.011 -2.796 3.627 1.00 25.00 N ATOM 0 H ARG A 300 16.313 -2.791 0.250 1.00 25.00 H new ATOM 0 HA ARG A 300 16.460 -5.542 -0.205 1.00 25.00 H new ATOM 0 HB2 ARG A 300 17.550 -3.879 2.107 1.00 25.00 H new ATOM 0 HB3 ARG A 300 18.015 -5.538 1.790 1.00 25.00 H new ATOM 0 HG2 ARG A 300 18.636 -4.617 -0.618 1.00 25.00 H new ATOM 0 HG3 ARG A 300 18.644 -3.057 0.181 1.00 25.00 H new ATOM 0 HD2 ARG A 300 20.277 -5.452 1.145 1.00 25.00 H new ATOM 0 HD3 ARG A 300 20.907 -4.230 0.058 1.00 25.00 H new ATOM 0 HE ARG A 300 19.883 -2.932 2.407 1.00 25.00 H new ATOM 0 HH11 ARG A 300 22.600 -5.006 1.427 1.00 25.00 H new ATOM 0 HH12 ARG A 300 23.649 -4.361 2.694 1.00 25.00 H new ATOM 0 HH21 ARG A 300 21.279 -2.169 3.960 1.00 25.00 H new ATOM 0 HH22 ARG A 300 22.923 -2.803 4.084 1.00 25.00 H new ATOM 55 N ARG A 301 14.580 -4.747 2.361 1.00 25.00 N ATOM 56 CA ARG A 301 13.623 -5.292 3.332 1.00 25.00 C ATOM 57 C ARG A 301 12.448 -5.981 2.631 1.00 25.00 C ATOM 58 O ARG A 301 11.943 -6.986 3.113 1.00 25.00 O ATOM 59 CB ARG A 301 13.113 -4.171 4.250 1.00 25.00 C ATOM 60 CG ARG A 301 12.807 -4.616 5.692 1.00 25.00 C ATOM 61 CD ARG A 301 14.092 -4.751 6.533 1.00 25.00 C ATOM 62 NE ARG A 301 13.798 -4.994 7.959 1.00 25.00 N ATOM 63 CZ ARG A 301 14.707 -5.098 8.927 1.00 25.00 C ATOM 64 NH1 ARG A 301 15.994 -4.999 8.696 1.00 25.00 N ATOM 65 NH2 ARG A 301 14.311 -5.297 10.153 1.00 25.00 N ATOM 0 H ARG A 301 14.586 -3.729 2.296 1.00 25.00 H new ATOM 0 HA ARG A 301 14.138 -6.042 3.932 1.00 25.00 H new ATOM 0 HB2 ARG A 301 13.858 -3.375 4.279 1.00 25.00 H new ATOM 0 HB3 ARG A 301 12.209 -3.746 3.815 1.00 25.00 H new ATOM 0 HG2 ARG A 301 12.139 -3.894 6.162 1.00 25.00 H new ATOM 0 HG3 ARG A 301 12.282 -5.571 5.674 1.00 25.00 H new ATOM 0 HD2 ARG A 301 14.696 -5.570 6.143 1.00 25.00 H new ATOM 0 HD3 ARG A 301 14.686 -3.842 6.435 1.00 25.00 H new ATOM 0 HE ARG A 301 12.818 -5.090 8.225 1.00 25.00 H new ATOM 0 HH11 ARG A 301 16.331 -4.836 7.747 1.00 25.00 H new ATOM 0 HH12 ARG A 301 16.658 -5.084 9.465 1.00 25.00 H new ATOM 0 HH21 ARG A 301 13.315 -5.371 10.362 1.00 25.00 H new ATOM 0 HH22 ARG A 301 14.997 -5.378 10.904 1.00 25.00 H new ATOM 79 N LYS A 302 12.037 -5.460 1.479 1.00 25.00 N ATOM 80 CA LYS A 302 10.956 -6.076 0.692 1.00 25.00 C ATOM 81 C LYS A 302 11.421 -7.422 0.160 1.00 25.00 C ATOM 82 O LYS A 302 10.723 -8.418 0.293 1.00 25.00 O ATOM 83 CB LYS A 302 10.563 -5.197 -0.510 1.00 25.00 C ATOM 84 CG LYS A 302 9.758 -3.944 -0.182 1.00 25.00 C ATOM 85 CD LYS A 302 9.487 -3.155 -1.476 1.00 25.00 C ATOM 86 CE LYS A 302 8.575 -1.940 -1.261 1.00 25.00 C ATOM 87 NZ LYS A 302 7.122 -2.329 -1.100 1.00 25.00 N ATOM 0 H LYS A 302 12.430 -4.615 1.064 1.00 25.00 H new ATOM 0 HA LYS A 302 10.093 -6.190 1.347 1.00 25.00 H new ATOM 0 HB2 LYS A 302 11.473 -4.896 -1.028 1.00 25.00 H new ATOM 0 HB3 LYS A 302 9.986 -5.805 -1.207 1.00 25.00 H new ATOM 0 HG2 LYS A 302 8.816 -4.218 0.294 1.00 25.00 H new ATOM 0 HG3 LYS A 302 10.305 -3.323 0.528 1.00 25.00 H new ATOM 0 HD2 LYS A 302 10.436 -2.820 -1.895 1.00 25.00 H new ATOM 0 HD3 LYS A 302 9.031 -3.819 -2.210 1.00 25.00 H new ATOM 0 HE2 LYS A 302 8.903 -1.396 -0.375 1.00 25.00 H new ATOM 0 HE3 LYS A 302 8.674 -1.261 -2.107 1.00 25.00 H new ATOM 0 HZ1 LYS A 302 6.547 -1.474 -0.958 1.00 25.00 H new ATOM 0 HZ2 LYS A 302 6.799 -2.825 -1.955 1.00 25.00 H new ATOM 0 HZ3 LYS A 302 7.020 -2.956 -0.277 1.00 25.00 H new HETATM 101 N SEP A 303 12.600 -7.435 -0.444 1.00 25.00 N HETATM 102 CA SEP A 303 13.134 -8.630 -1.096 1.00 25.00 C HETATM 103 CB SEP A 303 14.541 -8.336 -1.597 1.00 25.00 C HETATM 104 OG SEP A 303 14.543 -7.166 -2.399 1.00 25.00 O HETATM 105 C SEP A 303 13.189 -9.858 -0.197 1.00 25.00 C HETATM 106 O SEP A 303 12.943 -10.970 -0.649 1.00 25.00 O HETATM 107 P SEP A 303 14.288 -7.592 -3.918 1.00 25.00 P HETATM 108 O1P SEP A 303 13.045 -8.242 -4.021 1.00 0.00 O HETATM 109 O2P SEP A 303 14.287 -6.445 -4.733 1.00 0.00 O HETATM 110 O3P SEP A 303 15.309 -8.463 -4.338 1.00 0.00 O HETATM 0 HB3 SEP A 303 15.216 -8.206 -0.751 1.00 25.00 H new HETATM 0 HB2 SEP A 303 14.913 -9.182 -2.175 1.00 25.00 H new HETATM 0 HA SEP A 303 12.449 -8.865 -1.910 1.00 25.00 H new HETATM 0 H SEP A 303 13.166 -6.588 -0.388 1.00 25.00 H new ATOM 115 N GLY A 304 13.483 -9.652 1.079 1.00 25.00 N ATOM 116 CA GLY A 304 13.581 -10.766 2.011 1.00 25.00 C ATOM 117 C GLY A 304 12.300 -11.571 2.145 1.00 25.00 C ATOM 118 O GLY A 304 12.348 -12.771 2.397 1.00 25.00 O ATOM 0 H GLY A 304 13.656 -8.734 1.489 1.00 25.00 H new ATOM 0 HA2 GLY A 304 14.383 -11.429 1.686 1.00 25.00 H new ATOM 0 HA3 GLY A 304 13.862 -10.383 2.992 1.00 25.00 H new ATOM 122 N LYS A 305 11.149 -10.936 1.950 1.00 25.00 N ATOM 123 CA LYS A 305 9.873 -11.656 2.052 1.00 25.00 C ATOM 124 C LYS A 305 9.722 -12.621 0.889 1.00 25.00 C ATOM 125 O LYS A 305 9.444 -13.796 1.081 1.00 25.00 O ATOM 126 CB LYS A 305 8.683 -10.691 2.053 1.00 25.00 C ATOM 127 CG LYS A 305 8.511 -9.921 3.364 1.00 25.00 C ATOM 128 CD LYS A 305 7.307 -8.956 3.320 1.00 25.00 C ATOM 129 CE LYS A 305 5.938 -9.675 3.246 1.00 25.00 C ATOM 130 NZ LYS A 305 5.616 -10.486 4.479 1.00 25.00 N ATOM 0 H LYS A 305 11.067 -9.945 1.725 1.00 25.00 H new ATOM 0 HA LYS A 305 9.881 -12.203 2.995 1.00 25.00 H new ATOM 0 HB2 LYS A 305 8.805 -9.978 1.238 1.00 25.00 H new ATOM 0 HB3 LYS A 305 7.771 -11.253 1.851 1.00 25.00 H new ATOM 0 HG2 LYS A 305 8.378 -10.627 4.184 1.00 25.00 H new ATOM 0 HG3 LYS A 305 9.419 -9.356 3.574 1.00 25.00 H new ATOM 0 HD2 LYS A 305 7.328 -8.322 4.207 1.00 25.00 H new ATOM 0 HD3 LYS A 305 7.410 -8.299 2.456 1.00 25.00 H new ATOM 0 HE2 LYS A 305 5.154 -8.933 3.094 1.00 25.00 H new ATOM 0 HE3 LYS A 305 5.928 -10.332 2.376 1.00 25.00 H new ATOM 0 HZ1 LYS A 305 4.680 -10.926 4.370 1.00 25.00 H new ATOM 0 HZ2 LYS A 305 6.335 -11.227 4.605 1.00 25.00 H new ATOM 0 HZ3 LYS A 305 5.611 -9.864 5.312 1.00 25.00 H new ATOM 144 N TYR A 306 9.911 -12.113 -0.316 1.00 25.00 N ATOM 145 CA TYR A 306 9.735 -12.915 -1.524 1.00 25.00 C ATOM 146 C TYR A 306 10.778 -14.003 -1.621 1.00 25.00 C ATOM 147 O TYR A 306 10.518 -15.067 -2.144 1.00 25.00 O ATOM 148 CB TYR A 306 9.818 -12.025 -2.753 1.00 25.00 C ATOM 149 CG TYR A 306 8.898 -10.839 -2.654 1.00 25.00 C ATOM 150 CD1 TYR A 306 7.518 -10.968 -2.915 1.00 25.00 C ATOM 151 CD2 TYR A 306 9.397 -9.581 -2.270 1.00 25.00 C ATOM 152 CE1 TYR A 306 6.651 -9.848 -2.808 1.00 25.00 C ATOM 153 CE2 TYR A 306 8.532 -8.460 -2.162 1.00 25.00 C ATOM 154 CZ TYR A 306 7.170 -8.603 -2.438 1.00 25.00 C ATOM 155 OH TYR A 306 6.340 -7.516 -2.330 1.00 25.00 O ATOM 0 H TYR A 306 10.187 -11.146 -0.489 1.00 25.00 H new ATOM 0 HA TYR A 306 8.753 -13.385 -1.472 1.00 25.00 H new ATOM 0 HB2 TYR A 306 10.844 -11.678 -2.881 1.00 25.00 H new ATOM 0 HB3 TYR A 306 9.565 -12.607 -3.639 1.00 25.00 H new ATOM 0 HD1 TYR A 306 7.116 -11.929 -3.199 1.00 25.00 H new ATOM 0 HD2 TYR A 306 10.449 -9.467 -2.055 1.00 25.00 H new ATOM 0 HE1 TYR A 306 5.596 -9.957 -3.011 1.00 25.00 H new ATOM 0 HE2 TYR A 306 8.926 -7.499 -1.867 1.00 25.00 H new ATOM 0 HH TYR A 306 6.862 -6.731 -2.063 1.00 25.00 H new ATOM 165 N LYS A 307 11.950 -13.760 -1.053 1.00 25.00 N ATOM 166 CA LYS A 307 13.000 -14.766 -1.030 1.00 25.00 C ATOM 167 C LYS A 307 12.547 -16.027 -0.295 1.00 25.00 C ATOM 168 O LYS A 307 12.918 -17.128 -0.670 1.00 25.00 O ATOM 169 CB LYS A 307 14.246 -14.169 -0.377 1.00 25.00 C ATOM 170 CG LYS A 307 15.548 -14.949 -0.641 1.00 25.00 C ATOM 171 CD LYS A 307 16.204 -14.581 -1.988 1.00 25.00 C ATOM 172 CE LYS A 307 15.753 -15.462 -3.170 1.00 25.00 C ATOM 173 NZ LYS A 307 16.024 -16.932 -2.997 1.00 25.00 N ATOM 0 H LYS A 307 12.197 -12.878 -0.604 1.00 25.00 H new ATOM 0 HA LYS A 307 13.233 -15.061 -2.053 1.00 25.00 H new ATOM 0 HB2 LYS A 307 14.372 -13.147 -0.734 1.00 25.00 H new ATOM 0 HB3 LYS A 307 14.084 -14.113 0.699 1.00 25.00 H new ATOM 0 HG2 LYS A 307 16.253 -14.753 0.167 1.00 25.00 H new ATOM 0 HG3 LYS A 307 15.335 -16.018 -0.626 1.00 25.00 H new ATOM 0 HD2 LYS A 307 15.977 -13.540 -2.218 1.00 25.00 H new ATOM 0 HD3 LYS A 307 17.287 -14.656 -1.885 1.00 25.00 H new ATOM 0 HE2 LYS A 307 14.684 -15.319 -3.325 1.00 25.00 H new ATOM 0 HE3 LYS A 307 16.255 -15.118 -4.074 1.00 25.00 H new ATOM 0 HZ1 LYS A 307 15.948 -17.410 -3.918 1.00 25.00 H new ATOM 0 HZ2 LYS A 307 16.982 -17.066 -2.616 1.00 25.00 H new ATOM 0 HZ3 LYS A 307 15.330 -17.338 -2.338 1.00 25.00 H new ATOM 187 N LYS A 308 11.721 -15.872 0.734 1.00 25.00 N ATOM 188 CA LYS A 308 11.144 -17.032 1.423 1.00 25.00 C ATOM 189 C LYS A 308 9.995 -17.642 0.635 1.00 25.00 C ATOM 190 O LYS A 308 9.782 -18.843 0.689 1.00 25.00 O ATOM 191 CB LYS A 308 10.648 -16.658 2.825 1.00 25.00 C ATOM 192 CG LYS A 308 11.762 -16.329 3.843 1.00 25.00 C ATOM 193 CD LYS A 308 12.780 -17.484 4.060 1.00 25.00 C ATOM 194 CE LYS A 308 12.138 -18.807 4.537 1.00 25.00 C ATOM 195 NZ LYS A 308 11.451 -18.681 5.872 1.00 25.00 N ATOM 0 H LYS A 308 11.435 -14.968 1.110 1.00 25.00 H new ATOM 0 HA LYS A 308 11.942 -17.769 1.508 1.00 25.00 H new ATOM 0 HB2 LYS A 308 9.986 -15.796 2.742 1.00 25.00 H new ATOM 0 HB3 LYS A 308 10.051 -17.482 3.215 1.00 25.00 H new ATOM 0 HG2 LYS A 308 12.300 -15.443 3.505 1.00 25.00 H new ATOM 0 HG3 LYS A 308 11.304 -16.078 4.799 1.00 25.00 H new ATOM 0 HD2 LYS A 308 13.312 -17.666 3.126 1.00 25.00 H new ATOM 0 HD3 LYS A 308 13.522 -17.167 4.793 1.00 25.00 H new ATOM 0 HE2 LYS A 308 11.415 -19.143 3.793 1.00 25.00 H new ATOM 0 HE3 LYS A 308 12.908 -19.575 4.602 1.00 25.00 H new ATOM 0 HZ1 LYS A 308 11.040 -19.598 6.139 1.00 25.00 H new ATOM 0 HZ2 LYS A 308 12.142 -18.388 6.592 1.00 25.00 H new ATOM 0 HZ3 LYS A 308 10.696 -17.969 5.808 1.00 25.00 H new ATOM 209 N VAL A 309 9.249 -16.812 -0.077 1.00 25.00 N ATOM 210 CA VAL A 309 8.111 -17.289 -0.866 1.00 25.00 C ATOM 211 C VAL A 309 8.599 -18.095 -2.054 1.00 25.00 C ATOM 212 O VAL A 309 7.997 -19.069 -2.402 1.00 25.00 O ATOM 213 CB VAL A 309 7.208 -16.120 -1.330 1.00 25.00 C ATOM 214 CG1 VAL A 309 6.094 -16.605 -2.260 1.00 25.00 C ATOM 215 CG2 VAL A 309 6.586 -15.474 -0.125 1.00 25.00 C ATOM 0 H VAL A 309 9.406 -15.805 -0.128 1.00 25.00 H new ATOM 0 HA VAL A 309 7.506 -17.933 -0.227 1.00 25.00 H new ATOM 0 HB VAL A 309 7.827 -15.409 -1.877 1.00 25.00 H new ATOM 0 HG11 VAL A 309 5.480 -15.758 -2.565 1.00 25.00 H new ATOM 0 HG12 VAL A 309 6.533 -17.071 -3.142 1.00 25.00 H new ATOM 0 HG13 VAL A 309 5.474 -17.332 -1.736 1.00 25.00 H new ATOM 0 HG21 VAL A 309 5.948 -14.649 -0.443 1.00 25.00 H new ATOM 0 HG22 VAL A 309 5.988 -16.209 0.414 1.00 25.00 H new ATOM 0 HG23 VAL A 309 7.370 -15.094 0.530 1.00 25.00 H new ATOM 225 N GLU A 310 9.754 -17.755 -2.595 1.00 25.00 N ATOM 226 CA GLU A 310 10.366 -18.534 -3.674 1.00 25.00 C ATOM 227 C GLU A 310 10.500 -20.010 -3.273 1.00 25.00 C ATOM 228 O GLU A 310 10.279 -20.913 -4.074 1.00 25.00 O ATOM 229 CB GLU A 310 11.745 -17.937 -3.961 1.00 25.00 C ATOM 230 CG GLU A 310 12.526 -18.584 -5.085 1.00 25.00 C ATOM 231 CD GLU A 310 13.927 -18.012 -5.157 1.00 25.00 C ATOM 232 OE1 GLU A 310 14.064 -16.788 -5.373 1.00 25.00 O ATOM 233 OE2 GLU A 310 14.890 -18.735 -4.821 1.00 25.00 O ATOM 0 H GLU A 310 10.296 -16.940 -2.308 1.00 25.00 H new ATOM 0 HA GLU A 310 9.739 -18.491 -4.564 1.00 25.00 H new ATOM 0 HB2 GLU A 310 11.620 -16.879 -4.193 1.00 25.00 H new ATOM 0 HB3 GLU A 310 12.341 -17.995 -3.050 1.00 25.00 H new ATOM 0 HG2 GLU A 310 12.575 -19.662 -4.928 1.00 25.00 H new ATOM 0 HG3 GLU A 310 12.012 -18.423 -6.033 1.00 25.00 H new ATOM 240 N ILE A 311 10.824 -20.238 -2.008 1.00 25.00 N ATOM 241 CA ILE A 311 10.996 -21.591 -1.481 1.00 25.00 C ATOM 242 C ILE A 311 9.631 -22.258 -1.263 1.00 25.00 C ATOM 243 O ILE A 311 9.494 -23.466 -1.392 1.00 25.00 O ATOM 244 CB ILE A 311 11.791 -21.559 -0.132 1.00 25.00 C ATOM 245 CG1 ILE A 311 13.125 -20.792 -0.307 1.00 25.00 C ATOM 246 CG2 ILE A 311 12.055 -22.991 0.404 1.00 25.00 C ATOM 247 CD1 ILE A 311 14.123 -21.387 -1.338 1.00 25.00 C ATOM 0 H ILE A 311 10.975 -19.500 -1.321 1.00 25.00 H new ATOM 0 HA ILE A 311 11.562 -22.171 -2.210 1.00 25.00 H new ATOM 0 HB ILE A 311 11.179 -21.036 0.603 1.00 25.00 H new ATOM 0 HG12 ILE A 311 12.896 -19.768 -0.602 1.00 25.00 H new ATOM 0 HG13 ILE A 311 13.622 -20.741 0.662 1.00 25.00 H new ATOM 0 HG21 ILE A 311 12.609 -22.932 1.341 1.00 25.00 H new ATOM 0 HG22 ILE A 311 11.105 -23.496 0.575 1.00 25.00 H new ATOM 0 HG23 ILE A 311 12.638 -23.551 -0.327 1.00 25.00 H new ATOM 0 HD11 ILE A 311 15.019 -20.768 -1.376 1.00 25.00 H new ATOM 0 HD12 ILE A 311 14.394 -22.400 -1.040 1.00 25.00 H new ATOM 0 HD13 ILE A 311 13.657 -21.411 -2.323 1.00 25.00 H new ATOM 259 N LYS A 312 8.625 -21.465 -0.922 1.00 25.00 N ATOM 260 CA LYS A 312 7.291 -21.976 -0.660 1.00 25.00 C ATOM 261 C LYS A 312 6.526 -22.268 -1.924 1.00 25.00 C ATOM 262 O LYS A 312 5.968 -23.343 -2.058 1.00 25.00 O ATOM 263 CB LYS A 312 6.491 -20.952 0.157 1.00 25.00 C ATOM 264 CG LYS A 312 6.577 -21.128 1.676 1.00 25.00 C ATOM 265 CD LYS A 312 6.121 -22.521 2.129 1.00 25.00 C ATOM 266 CE LYS A 312 4.658 -22.821 1.734 1.00 25.00 C ATOM 267 NZ LYS A 312 4.227 -24.220 2.057 1.00 25.00 N ATOM 0 H LYS A 312 8.712 -20.454 -0.820 1.00 25.00 H new ATOM 0 HA LYS A 312 7.416 -22.908 -0.109 1.00 25.00 H new ATOM 0 HB2 LYS A 312 6.841 -19.952 -0.098 1.00 25.00 H new ATOM 0 HB3 LYS A 312 5.444 -21.009 -0.142 1.00 25.00 H new ATOM 0 HG2 LYS A 312 7.604 -20.961 2.001 1.00 25.00 H new ATOM 0 HG3 LYS A 312 5.962 -20.371 2.162 1.00 25.00 H new ATOM 0 HD2 LYS A 312 6.775 -23.275 1.690 1.00 25.00 H new ATOM 0 HD3 LYS A 312 6.226 -22.600 3.211 1.00 25.00 H new ATOM 0 HE2 LYS A 312 4.000 -22.119 2.247 1.00 25.00 H new ATOM 0 HE3 LYS A 312 4.536 -22.649 0.665 1.00 25.00 H new ATOM 0 HZ1 LYS A 312 3.404 -24.473 1.474 1.00 25.00 H new ATOM 0 HZ2 LYS A 312 5.007 -24.878 1.859 1.00 25.00 H new ATOM 0 HZ3 LYS A 312 3.970 -24.281 3.063 1.00 25.00 H new ATOM 281 N GLU A 313 6.502 -21.309 -2.832 1.00 25.00 N ATOM 282 CA GLU A 313 5.769 -21.455 -4.084 1.00 25.00 C ATOM 283 C GLU A 313 6.199 -22.706 -4.836 1.00 25.00 C ATOM 284 O GLU A 313 5.411 -23.605 -5.108 1.00 25.00 O ATOM 285 CB GLU A 313 6.025 -20.266 -4.998 1.00 25.00 C ATOM 286 CG GLU A 313 5.363 -19.016 -4.546 1.00 25.00 C ATOM 287 CD GLU A 313 3.868 -19.152 -4.329 1.00 25.00 C ATOM 288 OE1 GLU A 313 3.142 -19.500 -5.277 1.00 25.00 O ATOM 289 OE2 GLU A 313 3.420 -18.872 -3.191 1.00 25.00 O ATOM 0 H GLU A 313 6.983 -20.416 -2.728 1.00 25.00 H new ATOM 0 HA GLU A 313 4.713 -21.521 -3.822 1.00 25.00 H new ATOM 0 HB2 GLU A 313 7.099 -20.095 -5.065 1.00 25.00 H new ATOM 0 HB3 GLU A 313 5.678 -20.509 -6.002 1.00 25.00 H new ATOM 0 HG2 GLU A 313 5.826 -18.688 -3.615 1.00 25.00 H new ATOM 0 HG3 GLU A 313 5.543 -18.235 -5.284 1.00 25.00 H new ATOM 296 N LEU A 314 7.485 -22.762 -5.149 1.00 25.00 N ATOM 297 CA LEU A 314 8.046 -23.888 -5.880 1.00 25.00 C ATOM 298 C LEU A 314 8.003 -25.137 -5.017 1.00 25.00 C ATOM 299 O LEU A 314 7.915 -26.246 -5.522 1.00 25.00 O ATOM 300 CB LEU A 314 9.496 -23.570 -6.273 1.00 25.00 C ATOM 301 CG LEU A 314 10.230 -24.610 -7.141 1.00 25.00 C ATOM 302 CD1 LEU A 314 9.520 -24.847 -8.479 1.00 25.00 C ATOM 303 CD2 LEU A 314 11.659 -24.130 -7.393 1.00 25.00 C ATOM 0 H LEU A 314 8.162 -22.038 -4.907 1.00 25.00 H new ATOM 0 HA LEU A 314 7.459 -24.064 -6.782 1.00 25.00 H new ATOM 0 HB2 LEU A 314 9.502 -22.619 -6.806 1.00 25.00 H new ATOM 0 HB3 LEU A 314 10.071 -23.426 -5.358 1.00 25.00 H new ATOM 0 HG LEU A 314 10.235 -25.558 -6.602 1.00 25.00 H new ATOM 0 HD11 LEU A 314 10.072 -25.587 -9.058 1.00 25.00 H new ATOM 0 HD12 LEU A 314 8.509 -25.211 -8.295 1.00 25.00 H new ATOM 0 HD13 LEU A 314 9.473 -23.912 -9.037 1.00 25.00 H new ATOM 0 HD21 LEU A 314 12.185 -24.861 -8.007 1.00 25.00 H new ATOM 0 HD22 LEU A 314 11.635 -23.171 -7.911 1.00 25.00 H new ATOM 0 HD23 LEU A 314 12.177 -24.015 -6.441 1.00 25.00 H new ATOM 315 N GLY A 315 8.057 -24.947 -3.706 1.00 25.00 N ATOM 316 CA GLY A 315 8.087 -26.069 -2.782 1.00 25.00 C ATOM 317 C GLY A 315 6.793 -26.849 -2.774 1.00 25.00 C ATOM 318 O GLY A 315 6.793 -28.058 -2.560 1.00 25.00 O ATOM 0 H GLY A 315 8.081 -24.030 -3.261 1.00 25.00 H new ATOM 0 HA2 GLY A 315 8.907 -26.735 -3.051 1.00 25.00 H new ATOM 0 HA3 GLY A 315 8.292 -25.702 -1.776 1.00 25.00 H new ATOM 322 N GLU A 316 5.686 -26.168 -3.017 1.00 25.00 N ATOM 323 CA GLU A 316 4.400 -26.812 -3.076 1.00 25.00 C ATOM 324 C GLU A 316 4.289 -27.718 -4.290 1.00 25.00 C ATOM 325 O GLU A 316 3.750 -28.810 -4.212 1.00 25.00 O ATOM 326 CB GLU A 316 3.335 -25.733 -3.135 1.00 25.00 C ATOM 327 CG GLU A 316 2.338 -25.857 -2.042 1.00 25.00 C ATOM 328 CD GLU A 316 2.896 -25.474 -0.668 1.00 25.00 C ATOM 329 OE1 GLU A 316 3.483 -26.343 0.041 1.00 25.00 O ATOM 330 OE2 GLU A 316 2.703 -24.313 -0.254 1.00 25.00 O ATOM 0 H GLU A 316 5.661 -25.161 -3.177 1.00 25.00 H new ATOM 0 HA GLU A 316 4.269 -27.436 -2.192 1.00 25.00 H new ATOM 0 HB2 GLU A 316 3.811 -24.754 -3.079 1.00 25.00 H new ATOM 0 HB3 GLU A 316 2.824 -25.784 -4.096 1.00 25.00 H new ATOM 0 HG2 GLU A 316 1.480 -25.223 -2.268 1.00 25.00 H new ATOM 0 HG3 GLU A 316 1.975 -26.884 -2.006 1.00 25.00 H new ATOM 337 N LEU A 317 4.833 -27.267 -5.408 1.00 25.00 N ATOM 338 CA LEU A 317 4.780 -28.030 -6.651 1.00 25.00 C ATOM 339 C LEU A 317 5.804 -29.161 -6.609 1.00 25.00 C ATOM 340 O LEU A 317 5.642 -30.193 -7.247 1.00 25.00 O ATOM 341 CB LEU A 317 5.071 -27.111 -7.842 1.00 25.00 C ATOM 342 CG LEU A 317 4.287 -25.784 -7.898 1.00 25.00 C ATOM 343 CD1 LEU A 317 4.599 -25.074 -9.213 1.00 25.00 C ATOM 344 CD2 LEU A 317 2.775 -25.970 -7.749 1.00 25.00 C ATOM 0 H LEU A 317 5.319 -26.373 -5.484 1.00 25.00 H new ATOM 0 HA LEU A 317 3.782 -28.454 -6.764 1.00 25.00 H new ATOM 0 HB2 LEU A 317 6.136 -26.878 -7.840 1.00 25.00 H new ATOM 0 HB3 LEU A 317 4.868 -27.666 -8.758 1.00 25.00 H new ATOM 0 HG LEU A 317 4.608 -25.181 -7.049 1.00 25.00 H new ATOM 0 HD11 LEU A 317 4.048 -24.135 -9.259 1.00 25.00 H new ATOM 0 HD12 LEU A 317 5.668 -24.870 -9.272 1.00 25.00 H new ATOM 0 HD13 LEU A 317 4.304 -25.709 -10.048 1.00 25.00 H new ATOM 0 HD21 LEU A 317 2.282 -24.999 -7.797 1.00 25.00 H new ATOM 0 HD22 LEU A 317 2.405 -26.605 -8.554 1.00 25.00 H new ATOM 0 HD23 LEU A 317 2.559 -26.439 -6.789 1.00 25.00 H new ATOM 356 N ARG A 318 6.852 -28.957 -5.821 1.00 25.00 N ATOM 357 CA ARG A 318 7.931 -29.938 -5.646 1.00 25.00 C ATOM 358 C ARG A 318 7.462 -31.218 -4.971 1.00 25.00 C ATOM 359 O ARG A 318 8.172 -32.214 -4.984 1.00 25.00 O ATOM 360 CB ARG A 318 9.107 -29.341 -4.867 1.00 25.00 C ATOM 361 CG ARG A 318 10.472 -29.895 -5.286 1.00 25.00 C ATOM 362 CD ARG A 318 10.903 -29.366 -6.661 1.00 25.00 C ATOM 363 NE ARG A 318 10.911 -30.427 -7.685 1.00 25.00 N ATOM 364 CZ ARG A 318 11.547 -30.372 -8.849 1.00 25.00 C ATOM 365 NH1 ARG A 318 12.250 -29.326 -9.217 1.00 25.00 N ATOM 366 NH2 ARG A 318 11.475 -31.388 -9.656 1.00 25.00 N ATOM 0 H ARG A 318 6.984 -28.103 -5.279 1.00 25.00 H new ATOM 0 HA ARG A 318 8.263 -30.199 -6.651 1.00 25.00 H new ATOM 0 HB2 ARG A 318 9.108 -28.259 -5.001 1.00 25.00 H new ATOM 0 HB3 ARG A 318 8.960 -29.530 -3.804 1.00 25.00 H new ATOM 0 HG2 ARG A 318 11.219 -29.622 -4.541 1.00 25.00 H new ATOM 0 HG3 ARG A 318 10.430 -30.984 -5.312 1.00 25.00 H new ATOM 0 HD2 ARG A 318 10.227 -28.569 -6.971 1.00 25.00 H new ATOM 0 HD3 ARG A 318 11.898 -28.928 -6.585 1.00 25.00 H new ATOM 0 HE ARG A 318 10.383 -31.276 -7.482 1.00 25.00 H new ATOM 0 HH11 ARG A 318 12.322 -28.517 -8.600 1.00 25.00 H new ATOM 0 HH12 ARG A 318 12.724 -29.322 -10.120 1.00 25.00 H new ATOM 0 HH21 ARG A 318 10.935 -32.212 -9.391 1.00 25.00 H new ATOM 0 HH22 ARG A 318 11.958 -31.361 -10.554 1.00 25.00 H new ATOM 380 N LYS A 319 6.303 -31.172 -4.323 1.00 25.00 N ATOM 381 CA LYS A 319 5.730 -32.373 -3.707 1.00 25.00 C ATOM 382 C LYS A 319 5.542 -33.418 -4.801 1.00 25.00 C ATOM 383 O LYS A 319 5.809 -34.593 -4.583 1.00 25.00 O ATOM 384 CB LYS A 319 4.380 -32.062 -3.062 1.00 25.00 C ATOM 385 CG LYS A 319 4.448 -31.044 -1.935 1.00 25.00 C ATOM 386 CD LYS A 319 3.059 -30.814 -1.360 1.00 25.00 C ATOM 387 CE LYS A 319 2.950 -29.508 -0.616 1.00 25.00 C ATOM 388 NZ LYS A 319 4.010 -29.342 0.417 1.00 25.00 N ATOM 0 H LYS A 319 5.743 -30.327 -4.209 1.00 25.00 H new ATOM 0 HA LYS A 319 6.400 -32.739 -2.929 1.00 25.00 H new ATOM 0 HB2 LYS A 319 3.700 -31.693 -3.829 1.00 25.00 H new ATOM 0 HB3 LYS A 319 3.953 -32.987 -2.676 1.00 25.00 H new ATOM 0 HG2 LYS A 319 5.120 -31.398 -1.154 1.00 25.00 H new ATOM 0 HG3 LYS A 319 4.857 -30.105 -2.306 1.00 25.00 H new ATOM 0 HD2 LYS A 319 2.328 -30.830 -2.168 1.00 25.00 H new ATOM 0 HD3 LYS A 319 2.808 -31.634 -0.687 1.00 25.00 H new ATOM 0 HE2 LYS A 319 3.010 -28.684 -1.327 1.00 25.00 H new ATOM 0 HE3 LYS A 319 1.972 -29.447 -0.139 1.00 25.00 H new ATOM 0 HZ1 LYS A 319 3.847 -28.460 0.943 1.00 25.00 H new ATOM 0 HZ2 LYS A 319 3.983 -30.147 1.075 1.00 25.00 H new ATOM 0 HZ3 LYS A 319 4.941 -29.303 -0.044 1.00 25.00 H new ATOM 402 N GLU A 320 5.156 -32.921 -5.976 1.00 25.00 N ATOM 403 CA GLU A 320 4.990 -33.691 -7.219 1.00 25.00 C ATOM 404 C GLU A 320 3.928 -34.822 -7.168 1.00 25.00 C ATOM 405 O GLU A 320 3.650 -35.398 -6.124 1.00 25.00 O ATOM 406 CB GLU A 320 6.360 -34.227 -7.695 1.00 25.00 C ATOM 407 CG GLU A 320 7.277 -33.123 -8.235 1.00 25.00 C ATOM 408 CD GLU A 320 8.672 -33.620 -8.588 1.00 25.00 C ATOM 409 OE1 GLU A 320 8.803 -34.650 -9.279 1.00 25.00 O ATOM 410 OE2 GLU A 320 9.654 -32.916 -8.242 1.00 25.00 O ATOM 0 H GLU A 320 4.941 -31.931 -6.098 1.00 25.00 H new ATOM 0 HA GLU A 320 4.588 -32.986 -7.947 1.00 25.00 H new ATOM 0 HB2 GLU A 320 6.856 -34.731 -6.865 1.00 25.00 H new ATOM 0 HB3 GLU A 320 6.202 -34.974 -8.473 1.00 25.00 H new ATOM 0 HG2 GLU A 320 6.821 -32.682 -9.121 1.00 25.00 H new ATOM 0 HG3 GLU A 320 7.358 -32.331 -7.491 1.00 25.00 H new ATOM 417 N PRO A 321 3.305 -35.148 -8.321 1.00 25.00 N ATOM 418 CA PRO A 321 3.476 -34.580 -9.668 1.00 25.00 C ATOM 419 C PRO A 321 2.888 -33.173 -9.857 1.00 25.00 C ATOM 420 O PRO A 321 3.526 -32.320 -10.452 1.00 25.00 O ATOM 421 CB PRO A 321 2.767 -35.605 -10.558 1.00 25.00 C ATOM 422 CG PRO A 321 1.703 -36.184 -9.692 1.00 25.00 C ATOM 423 CD PRO A 321 2.309 -36.239 -8.312 1.00 25.00 C ATOM 0 HA PRO A 321 4.530 -34.427 -9.899 1.00 25.00 H new ATOM 0 HB2 PRO A 321 2.343 -35.134 -11.445 1.00 25.00 H new ATOM 0 HB3 PRO A 321 3.458 -36.374 -10.905 1.00 25.00 H new ATOM 0 HG2 PRO A 321 0.805 -35.566 -9.704 1.00 25.00 H new ATOM 0 HG3 PRO A 321 1.412 -37.177 -10.035 1.00 25.00 H new ATOM 0 HD2 PRO A 321 1.556 -36.087 -7.538 1.00 25.00 H new ATOM 0 HD3 PRO A 321 2.775 -37.205 -8.118 1.00 25.00 H new ATOM 431 N SER A 322 1.658 -32.950 -9.408 1.00 25.00 N ATOM 432 CA SER A 322 1.025 -31.630 -9.512 1.00 25.00 C ATOM 433 C SER A 322 1.367 -30.731 -8.325 1.00 25.00 C ATOM 434 O SER A 322 1.839 -29.610 -8.486 1.00 25.00 O ATOM 435 CB SER A 322 -0.495 -31.777 -9.617 1.00 25.00 C ATOM 436 OG SER A 322 -1.103 -30.532 -9.914 1.00 25.00 O ATOM 0 H SER A 322 1.075 -33.662 -8.968 1.00 25.00 H new ATOM 0 HA SER A 322 1.416 -31.159 -10.414 1.00 25.00 H new ATOM 0 HB2 SER A 322 -0.742 -32.501 -10.393 1.00 25.00 H new ATOM 0 HB3 SER A 322 -0.893 -32.166 -8.680 1.00 25.00 H new ATOM 0 HG SER A 322 -2.074 -30.649 -9.978 1.00 25.00 H new ATOM 442 N LEU A 323 1.021 -31.241 -7.150 1.00 25.00 N ATOM 443 CA LEU A 323 1.127 -30.582 -5.849 1.00 25.00 C ATOM 444 C LEU A 323 0.944 -31.793 -4.941 1.00 25.00 C ATOM 445 O LEU A 323 0.840 -31.650 -3.710 1.00 25.00 O ATOM 446 CB LEU A 323 -0.028 -29.592 -5.602 1.00 25.00 C ATOM 447 CG LEU A 323 0.146 -28.164 -6.126 1.00 25.00 C ATOM 448 CD1 LEU A 323 -0.909 -27.852 -7.183 1.00 25.00 C ATOM 449 CD2 LEU A 323 0.039 -27.173 -4.976 1.00 25.00 C ATOM 450 OXT LEU A 323 0.759 -32.879 -5.542 1.00 25.00 O ATOM 0 H LEU A 323 0.635 -32.182 -7.072 1.00 25.00 H new ATOM 0 HA LEU A 323 2.039 -29.999 -5.719 1.00 25.00 H new ATOM 0 HB2 LEU A 323 -0.930 -30.008 -6.050 1.00 25.00 H new ATOM 0 HB3 LEU A 323 -0.202 -29.538 -4.527 1.00 25.00 H new ATOM 0 HG LEU A 323 1.132 -28.077 -6.582 1.00 25.00 H new ATOM 0 HD11 LEU A 323 -0.771 -26.833 -7.545 1.00 25.00 H new ATOM 0 HD12 LEU A 323 -0.808 -28.549 -8.015 1.00 25.00 H new ATOM 0 HD13 LEU A 323 -1.903 -27.950 -6.746 1.00 25.00 H new ATOM 0 HD21 LEU A 323 0.164 -26.159 -5.357 1.00 25.00 H new ATOM 0 HD22 LEU A 323 -0.940 -27.266 -4.505 1.00 25.00 H new ATOM 0 HD23 LEU A 323 0.816 -27.383 -4.241 1.00 25.00 H new TER 462 LEU A 323