USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, 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 299 ASNHD21 : A 299 ASN ND2 : A 303 SEP O2P :(H bumps) 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 -32:sc= 0.135 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 180:sc= 0 USER MOD Single : A 307 LYS NZ :NH3+ -104:sc= 0.92 (180deg=-0.366!) USER MOD Single : A 308 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 312 LYS NZ :NH3+ -177:sc= 0.348 (180deg=0.272) USER MOD Single : A 319 LYS NZ :NH3+ 167:sc= 2.38 (180deg=2.08) USER MOD Single : A 322 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 298 14.655 0.572 3.157 1.00 25.00 N ATOM 2 CA THR A 298 15.667 -0.022 2.238 1.00 25.00 C ATOM 3 C THR A 298 15.072 -1.195 1.476 1.00 25.00 C ATOM 4 O THR A 298 14.103 -1.797 1.929 1.00 25.00 O ATOM 5 CB THR A 298 16.888 -0.519 3.038 1.00 25.00 C ATOM 6 OG1 THR A 298 16.453 -1.436 4.043 1.00 25.00 O ATOM 7 CG2 THR A 298 17.611 0.631 3.725 1.00 25.00 C ATOM 0 HA THR A 298 15.976 0.750 1.534 1.00 25.00 H new ATOM 0 HB THR A 298 17.572 -0.999 2.338 1.00 25.00 H new ATOM 0 HG1 THR A 298 15.556 -1.186 4.347 1.00 25.00 H new ATOM 0 HG21 THR A 298 18.466 0.244 4.279 1.00 25.00 H new ATOM 0 HG22 THR A 298 17.957 1.343 2.976 1.00 25.00 H new ATOM 0 HG23 THR A 298 16.929 1.131 4.413 1.00 25.00 H new ATOM 17 N ASN A 299 15.638 -1.516 0.313 1.00 25.00 N ATOM 18 CA ASN A 299 15.110 -2.584 -0.555 1.00 25.00 C ATOM 19 C ASN A 299 14.993 -3.950 0.124 1.00 25.00 C ATOM 20 O ASN A 299 14.010 -4.665 -0.066 1.00 25.00 O ATOM 21 CB ASN A 299 16.013 -2.703 -1.797 1.00 25.00 C ATOM 22 CG ASN A 299 15.731 -3.951 -2.613 1.00 25.00 C ATOM 23 OD1 ASN A 299 16.172 -5.035 -2.265 1.00 25.00 O ATOM 24 ND2 ASN A 299 15.017 -3.801 -3.692 1.00 25.00 N ATOM 0 H ASN A 299 16.468 -1.052 -0.057 1.00 25.00 H new ATOM 0 HA ASN A 299 14.093 -2.296 -0.820 1.00 25.00 H new ATOM 0 HB2 ASN A 299 15.874 -1.824 -2.427 1.00 25.00 H new ATOM 0 HB3 ASN A 299 17.057 -2.708 -1.482 1.00 25.00 H new ATOM 0 HD22 ASN A 299 14.667 -2.878 -3.948 1.00 25.00 H new ATOM 31 N ARG A 300 15.989 -4.289 0.930 1.00 25.00 N ATOM 32 CA ARG A 300 16.080 -5.614 1.565 1.00 25.00 C ATOM 33 C ARG A 300 14.823 -6.007 2.353 1.00 25.00 C ATOM 34 O ARG A 300 14.440 -7.171 2.363 1.00 25.00 O ATOM 35 CB ARG A 300 17.323 -5.667 2.476 1.00 25.00 C ATOM 36 CG ARG A 300 17.687 -7.082 2.970 1.00 25.00 C ATOM 37 CD ARG A 300 18.921 -7.084 3.892 1.00 25.00 C ATOM 38 NE ARG A 300 20.182 -6.810 3.174 1.00 25.00 N ATOM 39 CZ ARG A 300 21.390 -6.765 3.736 1.00 25.00 C ATOM 40 NH1 ARG A 300 21.577 -6.953 5.021 1.00 25.00 N ATOM 41 NH2 ARG A 300 22.432 -6.523 2.991 1.00 25.00 N ATOM 0 H ARG A 300 16.758 -3.663 1.167 1.00 25.00 H new ATOM 0 HA ARG A 300 16.169 -6.343 0.760 1.00 25.00 H new ATOM 0 HB2 ARG A 300 18.174 -5.254 1.935 1.00 25.00 H new ATOM 0 HB3 ARG A 300 17.153 -5.025 3.341 1.00 25.00 H new ATOM 0 HG2 ARG A 300 16.837 -7.507 3.504 1.00 25.00 H new ATOM 0 HG3 ARG A 300 17.878 -7.726 2.111 1.00 25.00 H new ATOM 0 HD2 ARG A 300 18.785 -6.336 4.673 1.00 25.00 H new ATOM 0 HD3 ARG A 300 18.995 -8.052 4.388 1.00 25.00 H new ATOM 0 HE ARG A 300 20.124 -6.642 2.170 1.00 25.00 H new ATOM 0 HH11 ARG A 300 20.781 -7.142 5.630 1.00 25.00 H new ATOM 0 HH12 ARG A 300 22.519 -6.910 5.411 1.00 25.00 H new ATOM 0 HH21 ARG A 300 22.318 -6.370 1.989 1.00 25.00 H new ATOM 0 HH22 ARG A 300 23.361 -6.486 3.410 1.00 25.00 H new ATOM 55 N ARG A 301 14.168 -5.039 2.984 1.00 25.00 N ATOM 56 CA ARG A 301 12.961 -5.326 3.774 1.00 25.00 C ATOM 57 C ARG A 301 11.818 -5.872 2.913 1.00 25.00 C ATOM 58 O ARG A 301 11.083 -6.741 3.357 1.00 25.00 O ATOM 59 CB ARG A 301 12.484 -4.064 4.512 1.00 25.00 C ATOM 60 CG ARG A 301 13.364 -3.640 5.705 1.00 25.00 C ATOM 61 CD ARG A 301 13.189 -4.580 6.912 1.00 25.00 C ATOM 62 NE ARG A 301 13.881 -4.076 8.115 1.00 25.00 N ATOM 63 CZ ARG A 301 13.906 -4.682 9.301 1.00 25.00 C ATOM 64 NH1 ARG A 301 13.308 -5.828 9.518 1.00 25.00 N ATOM 65 NH2 ARG A 301 14.547 -4.123 10.290 1.00 25.00 N ATOM 0 H ARG A 301 14.443 -4.057 2.969 1.00 25.00 H new ATOM 0 HA ARG A 301 13.236 -6.095 4.496 1.00 25.00 H new ATOM 0 HB2 ARG A 301 12.439 -3.239 3.801 1.00 25.00 H new ATOM 0 HB3 ARG A 301 11.468 -4.232 4.870 1.00 25.00 H new ATOM 0 HG2 ARG A 301 14.410 -3.633 5.400 1.00 25.00 H new ATOM 0 HG3 ARG A 301 13.111 -2.621 5.999 1.00 25.00 H new ATOM 0 HD2 ARG A 301 12.127 -4.698 7.128 1.00 25.00 H new ATOM 0 HD3 ARG A 301 13.574 -5.568 6.660 1.00 25.00 H new ATOM 0 HE ARG A 301 14.381 -3.191 8.031 1.00 25.00 H new ATOM 0 HH11 ARG A 301 12.799 -6.289 8.763 1.00 25.00 H new ATOM 0 HH12 ARG A 301 13.351 -6.259 10.441 1.00 25.00 H new ATOM 0 HH21 ARG A 301 15.022 -3.231 10.151 1.00 25.00 H new ATOM 0 HH22 ARG A 301 14.573 -4.578 11.203 1.00 25.00 H new ATOM 79 N LYS A 302 11.681 -5.385 1.686 1.00 25.00 N ATOM 80 CA LYS A 302 10.646 -5.902 0.782 1.00 25.00 C ATOM 81 C LYS A 302 11.096 -7.226 0.192 1.00 25.00 C ATOM 82 O LYS A 302 10.375 -8.215 0.245 1.00 25.00 O ATOM 83 CB LYS A 302 10.372 -4.922 -0.368 1.00 25.00 C ATOM 84 CG LYS A 302 9.353 -3.830 -0.044 1.00 25.00 C ATOM 85 CD LYS A 302 9.108 -2.949 -1.279 1.00 25.00 C ATOM 86 CE LYS A 302 8.043 -1.867 -1.033 1.00 25.00 C ATOM 87 NZ LYS A 302 6.644 -2.436 -0.946 1.00 25.00 N ATOM 0 H LYS A 302 12.261 -4.644 1.293 1.00 25.00 H new ATOM 0 HA LYS A 302 9.732 -6.033 1.362 1.00 25.00 H new ATOM 0 HB2 LYS A 302 11.311 -4.450 -0.657 1.00 25.00 H new ATOM 0 HB3 LYS A 302 10.019 -5.485 -1.232 1.00 25.00 H new ATOM 0 HG2 LYS A 302 8.416 -4.282 0.281 1.00 25.00 H new ATOM 0 HG3 LYS A 302 9.715 -3.218 0.782 1.00 25.00 H new ATOM 0 HD2 LYS A 302 10.044 -2.472 -1.572 1.00 25.00 H new ATOM 0 HD3 LYS A 302 8.796 -3.578 -2.113 1.00 25.00 H new ATOM 0 HE2 LYS A 302 8.274 -1.339 -0.108 1.00 25.00 H new ATOM 0 HE3 LYS A 302 8.083 -1.133 -1.838 1.00 25.00 H new ATOM 0 HZ1 LYS A 302 5.966 -1.665 -0.780 1.00 25.00 H new ATOM 0 HZ2 LYS A 302 6.409 -2.918 -1.837 1.00 25.00 H new ATOM 0 HZ3 LYS A 302 6.594 -3.117 -0.161 1.00 25.00 H new HETATM 101 N SEP A 303 12.285 -7.228 -0.387 1.00 25.00 N HETATM 102 CA SEP A 303 12.791 -8.383 -1.122 1.00 25.00 C HETATM 103 CB SEP A 303 14.168 -8.045 -1.657 1.00 25.00 C HETATM 104 OG SEP A 303 14.108 -6.813 -2.355 1.00 25.00 O HETATM 105 C SEP A 303 12.876 -9.662 -0.308 1.00 25.00 C HETATM 106 O SEP A 303 12.638 -10.744 -0.831 1.00 25.00 O HETATM 107 P SEP A 303 15.588 -6.226 -2.491 1.00 25.00 P HETATM 108 O1P SEP A 303 16.391 -7.136 -3.201 1.00 0.00 O HETATM 109 O2P SEP A 303 15.544 -5.002 -3.182 1.00 0.00 O HETATM 110 O3P SEP A 303 16.130 -6.021 -1.210 1.00 0.00 O HETATM 0 HB3 SEP A 303 14.883 -7.978 -0.837 1.00 25.00 H new HETATM 0 HB2 SEP A 303 14.517 -8.836 -2.321 1.00 25.00 H new HETATM 0 HA SEP A 303 12.074 -8.583 -1.919 1.00 25.00 H new HETATM 0 H SEP A 303 12.852 -6.384 -0.311 1.00 25.00 H new ATOM 115 N GLY A 304 13.186 -9.544 0.977 1.00 25.00 N ATOM 116 CA GLY A 304 13.305 -10.719 1.824 1.00 25.00 C ATOM 117 C GLY A 304 12.025 -11.528 1.908 1.00 25.00 C ATOM 118 O GLY A 304 12.071 -12.746 2.062 1.00 25.00 O ATOM 0 H GLY A 304 13.357 -8.656 1.449 1.00 25.00 H new ATOM 0 HA2 GLY A 304 14.104 -11.354 1.442 1.00 25.00 H new ATOM 0 HA3 GLY A 304 13.597 -10.408 2.827 1.00 25.00 H new ATOM 122 N LYS A 305 10.876 -10.873 1.777 1.00 25.00 N ATOM 123 CA LYS A 305 9.600 -11.593 1.829 1.00 25.00 C ATOM 124 C LYS A 305 9.431 -12.443 0.587 1.00 25.00 C ATOM 125 O LYS A 305 9.191 -13.636 0.672 1.00 25.00 O ATOM 126 CB LYS A 305 8.411 -10.630 1.933 1.00 25.00 C ATOM 127 CG LYS A 305 8.214 -10.034 3.328 1.00 25.00 C ATOM 128 CD LYS A 305 7.006 -9.075 3.388 1.00 25.00 C ATOM 129 CE LYS A 305 5.643 -9.782 3.188 1.00 25.00 C ATOM 130 NZ LYS A 305 5.309 -10.768 4.286 1.00 25.00 N ATOM 0 H LYS A 305 10.797 -9.866 1.637 1.00 25.00 H new ATOM 0 HA LYS A 305 9.619 -12.223 2.718 1.00 25.00 H new ATOM 0 HB2 LYS A 305 8.550 -9.819 1.219 1.00 25.00 H new ATOM 0 HB3 LYS A 305 7.503 -11.158 1.643 1.00 25.00 H new ATOM 0 HG2 LYS A 305 8.072 -10.840 4.048 1.00 25.00 H new ATOM 0 HG3 LYS A 305 9.116 -9.498 3.623 1.00 25.00 H new ATOM 0 HD2 LYS A 305 7.004 -8.566 4.352 1.00 25.00 H new ATOM 0 HD3 LYS A 305 7.124 -8.308 2.623 1.00 25.00 H new ATOM 0 HE2 LYS A 305 4.856 -9.029 3.135 1.00 25.00 H new ATOM 0 HE3 LYS A 305 5.650 -10.304 2.231 1.00 25.00 H new ATOM 0 HZ1 LYS A 305 4.386 -11.205 4.091 1.00 25.00 H new ATOM 0 HZ2 LYS A 305 6.040 -11.506 4.324 1.00 25.00 H new ATOM 0 HZ3 LYS A 305 5.271 -10.271 5.199 1.00 25.00 H new ATOM 144 N TYR A 306 9.545 -11.816 -0.573 1.00 25.00 N ATOM 145 CA TYR A 306 9.312 -12.505 -1.838 1.00 25.00 C ATOM 146 C TYR A 306 10.342 -13.582 -2.097 1.00 25.00 C ATOM 147 O TYR A 306 10.024 -14.628 -2.630 1.00 25.00 O ATOM 148 CB TYR A 306 9.333 -11.502 -2.981 1.00 25.00 C ATOM 149 CG TYR A 306 8.431 -10.326 -2.719 1.00 25.00 C ATOM 150 CD1 TYR A 306 7.028 -10.463 -2.769 1.00 25.00 C ATOM 151 CD2 TYR A 306 8.973 -9.070 -2.393 1.00 25.00 C ATOM 152 CE1 TYR A 306 6.179 -9.352 -2.510 1.00 25.00 C ATOM 153 CE2 TYR A 306 8.128 -7.958 -2.133 1.00 25.00 C ATOM 154 CZ TYR A 306 6.741 -8.109 -2.200 1.00 25.00 C ATOM 155 OH TYR A 306 5.928 -7.031 -1.947 1.00 25.00 O ATOM 0 H TYR A 306 9.797 -10.832 -0.668 1.00 25.00 H new ATOM 0 HA TYR A 306 8.335 -12.985 -1.774 1.00 25.00 H new ATOM 0 HB2 TYR A 306 10.353 -11.149 -3.134 1.00 25.00 H new ATOM 0 HB3 TYR A 306 9.025 -11.996 -3.902 1.00 25.00 H new ATOM 0 HD1 TYR A 306 6.594 -11.423 -3.007 1.00 25.00 H new ATOM 0 HD2 TYR A 306 10.045 -8.949 -2.340 1.00 25.00 H new ATOM 0 HE1 TYR A 306 5.106 -9.467 -2.552 1.00 25.00 H new ATOM 0 HE2 TYR A 306 8.557 -6.999 -1.884 1.00 25.00 H new ATOM 0 HH TYR A 306 6.479 -6.245 -1.747 1.00 25.00 H new ATOM 165 N LYS A 307 11.577 -13.349 -1.677 1.00 25.00 N ATOM 166 CA LYS A 307 12.629 -14.338 -1.870 1.00 25.00 C ATOM 167 C LYS A 307 12.349 -15.613 -1.077 1.00 25.00 C ATOM 168 O LYS A 307 12.744 -16.696 -1.478 1.00 25.00 O ATOM 169 CB LYS A 307 13.989 -13.732 -1.498 1.00 25.00 C ATOM 170 CG LYS A 307 15.211 -14.557 -1.966 1.00 25.00 C ATOM 171 CD LYS A 307 15.287 -14.663 -3.497 1.00 25.00 C ATOM 172 CE LYS A 307 16.443 -15.549 -3.948 1.00 25.00 C ATOM 173 NZ LYS A 307 16.444 -15.696 -5.445 1.00 25.00 N ATOM 0 H LYS A 307 11.874 -12.494 -1.206 1.00 25.00 H new ATOM 0 HA LYS A 307 12.652 -14.619 -2.923 1.00 25.00 H new ATOM 0 HB2 LYS A 307 14.056 -12.732 -1.927 1.00 25.00 H new ATOM 0 HB3 LYS A 307 14.037 -13.618 -0.415 1.00 25.00 H new ATOM 0 HG2 LYS A 307 16.124 -14.096 -1.590 1.00 25.00 H new ATOM 0 HG3 LYS A 307 15.158 -15.557 -1.536 1.00 25.00 H new ATOM 0 HD2 LYS A 307 14.350 -15.066 -3.880 1.00 25.00 H new ATOM 0 HD3 LYS A 307 15.404 -13.667 -3.925 1.00 25.00 H new ATOM 0 HE2 LYS A 307 17.389 -15.118 -3.619 1.00 25.00 H new ATOM 0 HE3 LYS A 307 16.360 -16.530 -3.481 1.00 25.00 H new ATOM 0 HZ1 LYS A 307 16.078 -16.635 -5.702 1.00 25.00 H new ATOM 0 HZ2 LYS A 307 15.840 -14.962 -5.866 1.00 25.00 H new ATOM 0 HZ3 LYS A 307 17.415 -15.593 -5.803 1.00 25.00 H new ATOM 187 N LYS A 308 11.608 -15.509 0.018 1.00 25.00 N ATOM 188 CA LYS A 308 11.183 -16.711 0.731 1.00 25.00 C ATOM 189 C LYS A 308 10.020 -17.386 0.024 1.00 25.00 C ATOM 190 O LYS A 308 9.923 -18.606 0.049 1.00 25.00 O ATOM 191 CB LYS A 308 10.794 -16.402 2.183 1.00 25.00 C ATOM 192 CG LYS A 308 11.979 -16.385 3.176 1.00 25.00 C ATOM 193 CD LYS A 308 12.775 -17.725 3.236 1.00 25.00 C ATOM 194 CE LYS A 308 11.898 -18.935 3.612 1.00 25.00 C ATOM 195 NZ LYS A 308 12.695 -20.216 3.630 1.00 25.00 N ATOM 0 H LYS A 308 11.294 -14.629 0.426 1.00 25.00 H new ATOM 0 HA LYS A 308 12.036 -17.390 0.740 1.00 25.00 H new ATOM 0 HB2 LYS A 308 10.297 -15.432 2.214 1.00 25.00 H new ATOM 0 HB3 LYS A 308 10.068 -17.143 2.517 1.00 25.00 H new ATOM 0 HG2 LYS A 308 12.661 -15.581 2.898 1.00 25.00 H new ATOM 0 HG3 LYS A 308 11.602 -16.153 4.172 1.00 25.00 H new ATOM 0 HD2 LYS A 308 13.239 -17.908 2.267 1.00 25.00 H new ATOM 0 HD3 LYS A 308 13.581 -17.629 3.963 1.00 25.00 H new ATOM 0 HE2 LYS A 308 11.451 -18.770 4.592 1.00 25.00 H new ATOM 0 HE3 LYS A 308 11.078 -19.026 2.899 1.00 25.00 H new ATOM 0 HZ1 LYS A 308 12.073 -21.009 3.887 1.00 25.00 H new ATOM 0 HZ2 LYS A 308 13.101 -20.386 2.688 1.00 25.00 H new ATOM 0 HZ3 LYS A 308 13.462 -20.138 4.328 1.00 25.00 H new ATOM 209 N VAL A 309 9.159 -16.611 -0.619 1.00 25.00 N ATOM 210 CA VAL A 309 8.021 -17.180 -1.349 1.00 25.00 C ATOM 211 C VAL A 309 8.506 -17.897 -2.603 1.00 25.00 C ATOM 212 O VAL A 309 7.959 -18.909 -2.984 1.00 25.00 O ATOM 213 CB VAL A 309 6.963 -16.117 -1.728 1.00 25.00 C ATOM 214 CG1 VAL A 309 5.777 -16.770 -2.442 1.00 25.00 C ATOM 215 CG2 VAL A 309 6.447 -15.444 -0.475 1.00 25.00 C ATOM 0 H VAL A 309 9.220 -15.593 -0.654 1.00 25.00 H new ATOM 0 HA VAL A 309 7.539 -17.891 -0.678 1.00 25.00 H new ATOM 0 HB VAL A 309 7.433 -15.389 -2.389 1.00 25.00 H new ATOM 0 HG11 VAL A 309 5.043 -16.007 -2.701 1.00 25.00 H new ATOM 0 HG12 VAL A 309 6.125 -17.262 -3.350 1.00 25.00 H new ATOM 0 HG13 VAL A 309 5.317 -17.507 -1.784 1.00 25.00 H new ATOM 0 HG21 VAL A 309 5.702 -14.696 -0.745 1.00 25.00 H new ATOM 0 HG22 VAL A 309 5.993 -16.190 0.178 1.00 25.00 H new ATOM 0 HG23 VAL A 309 7.274 -14.961 0.046 1.00 25.00 H new ATOM 225 N GLU A 310 9.600 -17.425 -3.174 1.00 25.00 N ATOM 226 CA GLU A 310 10.225 -18.081 -4.323 1.00 25.00 C ATOM 227 C GLU A 310 10.524 -19.554 -4.010 1.00 25.00 C ATOM 228 O GLU A 310 10.428 -20.418 -4.871 1.00 25.00 O ATOM 229 CB GLU A 310 11.527 -17.339 -4.649 1.00 25.00 C ATOM 230 CG GLU A 310 12.267 -17.821 -5.880 1.00 25.00 C ATOM 231 CD GLU A 310 13.614 -17.131 -6.014 1.00 25.00 C ATOM 232 OE1 GLU A 310 13.649 -15.886 -6.154 1.00 25.00 O ATOM 233 OE2 GLU A 310 14.655 -17.809 -5.880 1.00 25.00 O ATOM 0 H GLU A 310 10.082 -16.582 -2.862 1.00 25.00 H new ATOM 0 HA GLU A 310 9.547 -18.051 -5.176 1.00 25.00 H new ATOM 0 HB2 GLU A 310 11.299 -16.281 -4.776 1.00 25.00 H new ATOM 0 HB3 GLU A 310 12.195 -17.420 -3.791 1.00 25.00 H new ATOM 0 HG2 GLU A 310 12.412 -18.900 -5.822 1.00 25.00 H new ATOM 0 HG3 GLU A 310 11.666 -17.628 -6.768 1.00 25.00 H new ATOM 240 N ILE A 311 10.845 -19.836 -2.754 1.00 25.00 N ATOM 241 CA ILE A 311 11.178 -21.192 -2.331 1.00 25.00 C ATOM 242 C ILE A 311 9.918 -21.904 -1.819 1.00 25.00 C ATOM 243 O ILE A 311 9.803 -23.121 -1.885 1.00 25.00 O ATOM 244 CB ILE A 311 12.275 -21.156 -1.215 1.00 25.00 C ATOM 245 CG1 ILE A 311 13.501 -20.338 -1.694 1.00 25.00 C ATOM 246 CG2 ILE A 311 12.710 -22.587 -0.799 1.00 25.00 C ATOM 247 CD1 ILE A 311 14.226 -20.876 -2.962 1.00 25.00 C ATOM 0 H ILE A 311 10.882 -19.142 -2.007 1.00 25.00 H new ATOM 0 HA ILE A 311 11.571 -21.744 -3.185 1.00 25.00 H new ATOM 0 HB ILE A 311 11.844 -20.671 -0.339 1.00 25.00 H new ATOM 0 HG12 ILE A 311 13.177 -19.316 -1.891 1.00 25.00 H new ATOM 0 HG13 ILE A 311 14.223 -20.292 -0.879 1.00 25.00 H new ATOM 0 HG21 ILE A 311 13.473 -22.524 -0.023 1.00 25.00 H new ATOM 0 HG22 ILE A 311 11.847 -23.133 -0.417 1.00 25.00 H new ATOM 0 HG23 ILE A 311 13.116 -23.110 -1.665 1.00 25.00 H new ATOM 0 HD11 ILE A 311 15.067 -20.226 -3.204 1.00 25.00 H new ATOM 0 HD12 ILE A 311 14.591 -21.885 -2.772 1.00 25.00 H new ATOM 0 HD13 ILE A 311 13.529 -20.894 -3.800 1.00 25.00 H new ATOM 259 N LYS A 312 8.967 -21.131 -1.312 1.00 25.00 N ATOM 260 CA LYS A 312 7.743 -21.654 -0.762 1.00 25.00 C ATOM 261 C LYS A 312 6.878 -22.201 -1.851 1.00 25.00 C ATOM 262 O LYS A 312 6.421 -23.329 -1.794 1.00 25.00 O ATOM 263 CB LYS A 312 6.989 -20.495 -0.092 1.00 25.00 C ATOM 264 CG LYS A 312 5.652 -20.851 0.510 1.00 25.00 C ATOM 265 CD LYS A 312 5.792 -21.912 1.562 1.00 25.00 C ATOM 266 CE LYS A 312 5.006 -23.188 1.189 1.00 25.00 C ATOM 267 NZ LYS A 312 3.570 -22.933 0.780 1.00 25.00 N ATOM 0 H LYS A 312 9.033 -20.114 -1.275 1.00 25.00 H new ATOM 0 HA LYS A 312 7.975 -22.447 -0.051 1.00 25.00 H new ATOM 0 HB2 LYS A 312 7.621 -20.078 0.692 1.00 25.00 H new ATOM 0 HB3 LYS A 312 6.837 -19.708 -0.831 1.00 25.00 H new ATOM 0 HG2 LYS A 312 5.199 -19.961 0.946 1.00 25.00 H new ATOM 0 HG3 LYS A 312 4.979 -21.200 -0.274 1.00 25.00 H new ATOM 0 HD2 LYS A 312 6.846 -22.158 1.694 1.00 25.00 H new ATOM 0 HD3 LYS A 312 5.433 -21.528 2.517 1.00 25.00 H new ATOM 0 HE2 LYS A 312 5.521 -23.693 0.372 1.00 25.00 H new ATOM 0 HE3 LYS A 312 5.015 -23.869 2.040 1.00 25.00 H new ATOM 0 HZ1 LYS A 312 3.096 -23.840 0.594 1.00 25.00 H new ATOM 0 HZ2 LYS A 312 3.074 -22.433 1.546 1.00 25.00 H new ATOM 0 HZ3 LYS A 312 3.553 -22.351 -0.081 1.00 25.00 H new ATOM 281 N GLU A 313 6.601 -21.345 -2.807 1.00 25.00 N ATOM 282 CA GLU A 313 5.634 -21.652 -3.823 1.00 25.00 C ATOM 283 C GLU A 313 6.132 -22.761 -4.742 1.00 25.00 C ATOM 284 O GLU A 313 5.400 -23.672 -5.083 1.00 25.00 O ATOM 285 CB GLU A 313 5.299 -20.399 -4.573 1.00 25.00 C ATOM 286 CG GLU A 313 4.484 -19.499 -3.685 1.00 25.00 C ATOM 287 CD GLU A 313 3.236 -20.146 -3.103 1.00 25.00 C ATOM 288 OE1 GLU A 313 2.316 -20.493 -3.861 1.00 25.00 O ATOM 289 OE2 GLU A 313 3.197 -20.314 -1.855 1.00 25.00 O ATOM 0 H GLU A 313 7.037 -20.427 -2.898 1.00 25.00 H new ATOM 0 HA GLU A 313 4.723 -22.030 -3.359 1.00 25.00 H new ATOM 0 HB2 GLU A 313 6.212 -19.892 -4.886 1.00 25.00 H new ATOM 0 HB3 GLU A 313 4.742 -20.640 -5.478 1.00 25.00 H new ATOM 0 HG2 GLU A 313 5.113 -19.152 -2.866 1.00 25.00 H new ATOM 0 HG3 GLU A 313 4.189 -18.618 -4.255 1.00 25.00 H new ATOM 296 N LEU A 314 7.417 -22.725 -5.068 1.00 25.00 N ATOM 297 CA LEU A 314 8.032 -23.788 -5.864 1.00 25.00 C ATOM 298 C LEU A 314 8.044 -25.092 -5.063 1.00 25.00 C ATOM 299 O LEU A 314 7.921 -26.184 -5.615 1.00 25.00 O ATOM 300 CB LEU A 314 9.463 -23.387 -6.241 1.00 25.00 C ATOM 301 CG LEU A 314 10.231 -24.355 -7.161 1.00 25.00 C ATOM 302 CD1 LEU A 314 9.529 -24.543 -8.511 1.00 25.00 C ATOM 303 CD2 LEU A 314 11.643 -23.813 -7.384 1.00 25.00 C ATOM 0 H LEU A 314 8.055 -21.976 -4.797 1.00 25.00 H new ATOM 0 HA LEU A 314 7.454 -23.939 -6.776 1.00 25.00 H new ATOM 0 HB2 LEU A 314 9.427 -22.412 -6.727 1.00 25.00 H new ATOM 0 HB3 LEU A 314 10.036 -23.264 -5.322 1.00 25.00 H new ATOM 0 HG LEU A 314 10.268 -25.330 -6.675 1.00 25.00 H new ATOM 0 HD11 LEU A 314 10.105 -25.233 -9.128 1.00 25.00 H new ATOM 0 HD12 LEU A 314 8.530 -24.949 -8.348 1.00 25.00 H new ATOM 0 HD13 LEU A 314 9.452 -23.581 -9.018 1.00 25.00 H new ATOM 0 HD21 LEU A 314 12.195 -24.492 -8.034 1.00 25.00 H new ATOM 0 HD22 LEU A 314 11.586 -22.830 -7.851 1.00 25.00 H new ATOM 0 HD23 LEU A 314 12.157 -23.731 -6.426 1.00 25.00 H new ATOM 315 N GLY A 315 8.156 -24.961 -3.749 1.00 25.00 N ATOM 316 CA GLY A 315 8.151 -26.117 -2.867 1.00 25.00 C ATOM 317 C GLY A 315 6.830 -26.860 -2.873 1.00 25.00 C ATOM 318 O GLY A 315 6.798 -28.053 -2.594 1.00 25.00 O ATOM 0 H GLY A 315 8.251 -24.065 -3.271 1.00 25.00 H new ATOM 0 HA2 GLY A 315 8.947 -26.799 -3.166 1.00 25.00 H new ATOM 0 HA3 GLY A 315 8.375 -25.793 -1.851 1.00 25.00 H new ATOM 322 N GLU A 316 5.743 -26.182 -3.217 1.00 25.00 N ATOM 323 CA GLU A 316 4.443 -26.840 -3.290 1.00 25.00 C ATOM 324 C GLU A 316 4.437 -27.837 -4.433 1.00 25.00 C ATOM 325 O GLU A 316 3.963 -28.955 -4.284 1.00 25.00 O ATOM 326 CB GLU A 316 3.318 -25.829 -3.528 1.00 25.00 C ATOM 327 CG GLU A 316 3.048 -24.923 -2.355 1.00 25.00 C ATOM 328 CD GLU A 316 2.589 -25.704 -1.133 1.00 25.00 C ATOM 329 OE1 GLU A 316 1.618 -26.477 -1.245 1.00 25.00 O ATOM 330 OE2 GLU A 316 3.213 -25.560 -0.056 1.00 25.00 O ATOM 0 H GLU A 316 5.733 -25.188 -3.448 1.00 25.00 H new ATOM 0 HA GLU A 316 4.274 -27.343 -2.338 1.00 25.00 H new ATOM 0 HB2 GLU A 316 3.570 -25.218 -4.395 1.00 25.00 H new ATOM 0 HB3 GLU A 316 2.404 -26.370 -3.774 1.00 25.00 H new ATOM 0 HG2 GLU A 316 3.952 -24.365 -2.111 1.00 25.00 H new ATOM 0 HG3 GLU A 316 2.286 -24.193 -2.627 1.00 25.00 H new ATOM 337 N LEU A 317 4.976 -27.429 -5.569 1.00 25.00 N ATOM 338 CA LEU A 317 4.998 -28.281 -6.757 1.00 25.00 C ATOM 339 C LEU A 317 5.961 -29.435 -6.533 1.00 25.00 C ATOM 340 O LEU A 317 5.732 -30.537 -6.993 1.00 25.00 O ATOM 341 CB LEU A 317 5.431 -27.484 -7.995 1.00 25.00 C ATOM 342 CG LEU A 317 4.408 -26.504 -8.609 1.00 25.00 C ATOM 343 CD1 LEU A 317 4.153 -25.251 -7.750 1.00 25.00 C ATOM 344 CD2 LEU A 317 4.924 -26.067 -9.982 1.00 25.00 C ATOM 0 H LEU A 317 5.406 -26.513 -5.699 1.00 25.00 H new ATOM 0 HA LEU A 317 3.992 -28.664 -6.928 1.00 25.00 H new ATOM 0 HB2 LEU A 317 6.324 -26.917 -7.734 1.00 25.00 H new ATOM 0 HB3 LEU A 317 5.720 -28.196 -8.768 1.00 25.00 H new ATOM 0 HG LEU A 317 3.457 -27.033 -8.675 1.00 25.00 H new ATOM 0 HD11 LEU A 317 3.424 -24.611 -8.247 1.00 25.00 H new ATOM 0 HD12 LEU A 317 3.768 -25.550 -6.775 1.00 25.00 H new ATOM 0 HD13 LEU A 317 5.086 -24.703 -7.619 1.00 25.00 H new ATOM 0 HD21 LEU A 317 4.215 -25.373 -10.433 1.00 25.00 H new ATOM 0 HD22 LEU A 317 5.890 -25.575 -9.868 1.00 25.00 H new ATOM 0 HD23 LEU A 317 5.035 -26.941 -10.624 1.00 25.00 H new ATOM 356 N ARG A 318 7.021 -29.168 -5.783 1.00 25.00 N ATOM 357 CA ARG A 318 8.041 -30.175 -5.457 1.00 25.00 C ATOM 358 C ARG A 318 7.491 -31.349 -4.632 1.00 25.00 C ATOM 359 O ARG A 318 8.119 -32.401 -4.573 1.00 25.00 O ATOM 360 CB ARG A 318 9.245 -29.511 -4.769 1.00 25.00 C ATOM 361 CG ARG A 318 10.473 -30.424 -4.523 1.00 25.00 C ATOM 362 CD ARG A 318 10.927 -31.217 -5.768 1.00 25.00 C ATOM 363 NE ARG A 318 12.088 -32.068 -5.448 1.00 25.00 N ATOM 364 CZ ARG A 318 12.369 -33.239 -6.015 1.00 25.00 C ATOM 365 NH1 ARG A 318 11.639 -33.772 -6.952 1.00 25.00 N ATOM 366 NH2 ARG A 318 13.424 -33.893 -5.618 1.00 25.00 N ATOM 0 H ARG A 318 7.205 -28.249 -5.380 1.00 25.00 H new ATOM 0 HA ARG A 318 8.373 -30.611 -6.399 1.00 25.00 H new ATOM 0 HB2 ARG A 318 9.563 -28.663 -5.375 1.00 25.00 H new ATOM 0 HB3 ARG A 318 8.916 -29.111 -3.810 1.00 25.00 H new ATOM 0 HG2 ARG A 318 11.304 -29.811 -4.173 1.00 25.00 H new ATOM 0 HG3 ARG A 318 10.236 -31.127 -3.724 1.00 25.00 H new ATOM 0 HD2 ARG A 318 10.106 -31.835 -6.131 1.00 25.00 H new ATOM 0 HD3 ARG A 318 11.186 -30.527 -6.571 1.00 25.00 H new ATOM 0 HE ARG A 318 12.730 -31.731 -4.731 1.00 25.00 H new ATOM 0 HH11 ARG A 318 10.805 -33.289 -7.286 1.00 25.00 H new ATOM 0 HH12 ARG A 318 11.901 -34.673 -7.352 1.00 25.00 H new ATOM 0 HH21 ARG A 318 14.018 -33.506 -4.885 1.00 25.00 H new ATOM 0 HH22 ARG A 318 13.656 -34.792 -6.041 1.00 25.00 H new ATOM 380 N LYS A 319 6.347 -31.175 -3.977 1.00 25.00 N ATOM 381 CA LYS A 319 5.724 -32.295 -3.252 1.00 25.00 C ATOM 382 C LYS A 319 5.448 -33.427 -4.237 1.00 25.00 C ATOM 383 O LYS A 319 5.655 -34.590 -3.911 1.00 25.00 O ATOM 384 CB LYS A 319 4.409 -31.881 -2.591 1.00 25.00 C ATOM 385 CG LYS A 319 4.575 -30.913 -1.429 1.00 25.00 C ATOM 386 CD LYS A 319 3.281 -30.807 -0.619 1.00 25.00 C ATOM 387 CE LYS A 319 2.613 -29.445 -0.765 1.00 25.00 C ATOM 388 NZ LYS A 319 2.046 -29.217 -2.131 1.00 25.00 N ATOM 0 H LYS A 319 5.836 -30.293 -3.928 1.00 25.00 H new ATOM 0 HA LYS A 319 6.410 -32.616 -2.468 1.00 25.00 H new ATOM 0 HB2 LYS A 319 3.766 -31.423 -3.342 1.00 25.00 H new ATOM 0 HB3 LYS A 319 3.897 -32.775 -2.235 1.00 25.00 H new ATOM 0 HG2 LYS A 319 5.387 -31.249 -0.784 1.00 25.00 H new ATOM 0 HG3 LYS A 319 4.854 -29.929 -1.807 1.00 25.00 H new ATOM 0 HD2 LYS A 319 2.589 -31.584 -0.942 1.00 25.00 H new ATOM 0 HD3 LYS A 319 3.498 -30.991 0.433 1.00 25.00 H new ATOM 0 HE2 LYS A 319 1.816 -29.356 -0.027 1.00 25.00 H new ATOM 0 HE3 LYS A 319 3.340 -28.664 -0.544 1.00 25.00 H new ATOM 0 HZ1 LYS A 319 1.421 -28.386 -2.113 1.00 25.00 H new ATOM 0 HZ2 LYS A 319 2.821 -29.053 -2.806 1.00 25.00 H new ATOM 0 HZ3 LYS A 319 1.502 -30.053 -2.425 1.00 25.00 H new ATOM 402 N GLU A 320 5.067 -33.028 -5.449 1.00 25.00 N ATOM 403 CA GLU A 320 4.867 -33.902 -6.613 1.00 25.00 C ATOM 404 C GLU A 320 3.763 -34.983 -6.477 1.00 25.00 C ATOM 405 O GLU A 320 3.418 -35.419 -5.384 1.00 25.00 O ATOM 406 CB GLU A 320 6.223 -34.511 -7.041 1.00 25.00 C ATOM 407 CG GLU A 320 7.112 -33.468 -7.723 1.00 25.00 C ATOM 408 CD GLU A 320 8.525 -33.942 -8.020 1.00 25.00 C ATOM 409 OE1 GLU A 320 8.829 -35.150 -7.910 1.00 25.00 O ATOM 410 OE2 GLU A 320 9.367 -33.065 -8.347 1.00 25.00 O ATOM 0 H GLU A 320 4.880 -32.048 -5.660 1.00 25.00 H new ATOM 0 HA GLU A 320 4.475 -33.256 -7.399 1.00 25.00 H new ATOM 0 HB2 GLU A 320 6.735 -34.913 -6.167 1.00 25.00 H new ATOM 0 HB3 GLU A 320 6.051 -35.345 -7.721 1.00 25.00 H new ATOM 0 HG2 GLU A 320 6.641 -33.163 -8.657 1.00 25.00 H new ATOM 0 HG3 GLU A 320 7.165 -32.583 -7.088 1.00 25.00 H new ATOM 417 N PRO A 321 3.172 -35.421 -7.613 1.00 25.00 N ATOM 418 CA PRO A 321 3.424 -35.030 -9.010 1.00 25.00 C ATOM 419 C PRO A 321 2.983 -33.603 -9.379 1.00 25.00 C ATOM 420 O PRO A 321 3.770 -32.843 -9.916 1.00 25.00 O ATOM 421 CB PRO A 321 2.647 -36.084 -9.805 1.00 25.00 C ATOM 422 CG PRO A 321 1.534 -36.493 -8.904 1.00 25.00 C ATOM 423 CD PRO A 321 2.125 -36.458 -7.519 1.00 25.00 C ATOM 0 HA PRO A 321 4.493 -35.001 -9.220 1.00 25.00 H new ATOM 0 HB2 PRO A 321 2.268 -35.674 -10.741 1.00 25.00 H new ATOM 0 HB3 PRO A 321 3.281 -36.933 -10.062 1.00 25.00 H new ATOM 0 HG2 PRO A 321 0.686 -35.813 -8.989 1.00 25.00 H new ATOM 0 HG3 PRO A 321 1.170 -37.490 -9.153 1.00 25.00 H new ATOM 0 HD2 PRO A 321 1.375 -36.204 -6.770 1.00 25.00 H new ATOM 0 HD3 PRO A 321 2.542 -37.425 -7.237 1.00 25.00 H new ATOM 431 N SER A 322 1.723 -33.260 -9.138 1.00 25.00 N ATOM 432 CA SER A 322 1.231 -31.907 -9.418 1.00 25.00 C ATOM 433 C SER A 322 1.564 -30.939 -8.287 1.00 25.00 C ATOM 434 O SER A 322 2.149 -29.881 -8.502 1.00 25.00 O ATOM 435 CB SER A 322 -0.284 -31.922 -9.635 1.00 25.00 C ATOM 436 OG SER A 322 -0.755 -30.641 -10.018 1.00 25.00 O ATOM 0 H SER A 322 1.023 -33.893 -8.751 1.00 25.00 H new ATOM 0 HA SER A 322 1.731 -31.566 -10.324 1.00 25.00 H new ATOM 0 HB2 SER A 322 -0.538 -32.652 -10.404 1.00 25.00 H new ATOM 0 HB3 SER A 322 -0.783 -32.238 -8.719 1.00 25.00 H new ATOM 0 HG SER A 322 -1.725 -30.676 -10.152 1.00 25.00 H new ATOM 442 N LEU A 323 1.085 -31.303 -7.104 1.00 25.00 N ATOM 443 CA LEU A 323 1.163 -30.518 -5.877 1.00 25.00 C ATOM 444 C LEU A 323 0.974 -31.597 -4.828 1.00 25.00 C ATOM 445 O LEU A 323 0.572 -32.699 -5.274 1.00 25.00 O ATOM 446 CB LEU A 323 0.000 -29.509 -5.764 1.00 25.00 C ATOM 447 CG LEU A 323 -0.052 -28.296 -6.706 1.00 25.00 C ATOM 448 CD1 LEU A 323 -1.382 -27.572 -6.525 1.00 25.00 C ATOM 449 CD2 LEU A 323 1.091 -27.337 -6.429 1.00 25.00 C ATOM 450 OXT LEU A 323 1.121 -31.339 -3.617 1.00 25.00 O ATOM 0 H LEU A 323 0.609 -32.195 -6.967 1.00 25.00 H new ATOM 0 HA LEU A 323 2.079 -29.932 -5.802 1.00 25.00 H new ATOM 0 HB2 LEU A 323 -0.928 -30.065 -5.899 1.00 25.00 H new ATOM 0 HB3 LEU A 323 -0.002 -29.128 -4.743 1.00 25.00 H new ATOM 0 HG LEU A 323 0.043 -28.652 -7.732 1.00 25.00 H new ATOM 0 HD11 LEU A 323 -1.421 -26.711 -7.192 1.00 25.00 H new ATOM 0 HD12 LEU A 323 -2.201 -28.251 -6.761 1.00 25.00 H new ATOM 0 HD13 LEU A 323 -1.475 -27.235 -5.492 1.00 25.00 H new ATOM 0 HD21 LEU A 323 1.028 -26.489 -7.111 1.00 25.00 H new ATOM 0 HD22 LEU A 323 1.027 -26.981 -5.401 1.00 25.00 H new ATOM 0 HD23 LEU A 323 2.041 -27.851 -6.576 1.00 25.00 H new TER 462 LEU A 323