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= 0.123 USER MOD Single : A 299 ASN : amide:sc= 0.135 K(o=0.14,f=-3.4!) 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 -140:sc= 1.24 USER MOD Single : A 307 LYS NZ :NH3+ 172:sc= 1.92 (180deg=1.86) USER MOD Single : A 308 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 312 LYS NZ :NH3+ 159:sc= -0.365 (180deg=-0.459) USER MOD Single : A 319 LYS NZ :NH3+ 177:sc= 1.13 (180deg=1.05) USER MOD Single : A 322 SER OG : rot 180:sc= -0.365 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 298 19.419 -17.535 8.831 1.00 25.00 N ATOM 2 CA THR A 298 18.302 -17.714 9.797 1.00 25.00 C ATOM 3 C THR A 298 17.111 -16.898 9.354 1.00 25.00 C ATOM 4 O THR A 298 17.167 -16.278 8.310 1.00 25.00 O ATOM 5 CB THR A 298 18.732 -17.256 11.207 1.00 25.00 C ATOM 6 OG1 THR A 298 19.169 -15.899 11.147 1.00 25.00 O ATOM 7 CG2 THR A 298 19.878 -18.104 11.747 1.00 25.00 C ATOM 0 HA THR A 298 18.036 -18.771 9.829 1.00 25.00 H new ATOM 0 HB THR A 298 17.873 -17.364 11.869 1.00 25.00 H new ATOM 0 HG1 THR A 298 19.564 -15.721 10.268 1.00 25.00 H new ATOM 0 HG21 THR A 298 20.154 -17.752 12.741 1.00 25.00 H new ATOM 0 HG22 THR A 298 19.564 -19.146 11.805 1.00 25.00 H new ATOM 0 HG23 THR A 298 20.737 -18.021 11.081 1.00 25.00 H new ATOM 17 N ASN A 299 16.039 -16.891 10.137 1.00 25.00 N ATOM 18 CA ASN A 299 14.825 -16.143 9.794 1.00 25.00 C ATOM 19 C ASN A 299 14.864 -14.703 10.307 1.00 25.00 C ATOM 20 O ASN A 299 13.899 -13.969 10.149 1.00 25.00 O ATOM 21 CB ASN A 299 13.606 -16.835 10.415 1.00 25.00 C ATOM 22 CG ASN A 299 13.571 -16.696 11.921 1.00 25.00 C ATOM 23 OD1 ASN A 299 14.570 -16.923 12.597 1.00 25.00 O ATOM 24 ND2 ASN A 299 12.442 -16.318 12.449 1.00 25.00 N ATOM 0 H ASN A 299 15.981 -17.397 11.021 1.00 25.00 H new ATOM 0 HA ASN A 299 14.760 -16.121 8.706 1.00 25.00 H new ATOM 0 HB2 ASN A 299 12.696 -16.410 9.992 1.00 25.00 H new ATOM 0 HB3 ASN A 299 13.617 -17.892 10.150 1.00 25.00 H new ATOM 0 HD21 ASN A 299 12.365 -16.201 13.459 1.00 25.00 H new ATOM 0 HD22 ASN A 299 11.634 -16.139 11.852 1.00 25.00 H new ATOM 31 N ARG A 300 15.965 -14.306 10.934 1.00 25.00 N ATOM 32 CA ARG A 300 16.078 -12.956 11.490 1.00 25.00 C ATOM 33 C ARG A 300 16.328 -11.926 10.397 1.00 25.00 C ATOM 34 O ARG A 300 17.151 -12.121 9.510 1.00 25.00 O ATOM 35 CB ARG A 300 17.191 -12.898 12.544 1.00 25.00 C ATOM 36 CG ARG A 300 16.792 -13.522 13.891 1.00 25.00 C ATOM 37 CD ARG A 300 15.847 -12.590 14.652 1.00 25.00 C ATOM 38 NE ARG A 300 15.370 -13.154 15.925 1.00 25.00 N ATOM 39 CZ ARG A 300 14.553 -12.529 16.770 1.00 25.00 C ATOM 40 NH1 ARG A 300 14.111 -11.315 16.558 1.00 25.00 N ATOM 41 NH2 ARG A 300 14.172 -13.144 17.857 1.00 25.00 N ATOM 0 H ARG A 300 16.788 -14.892 11.071 1.00 25.00 H new ATOM 0 HA ARG A 300 15.129 -12.714 11.969 1.00 25.00 H new ATOM 0 HB2 ARG A 300 18.071 -13.414 12.160 1.00 25.00 H new ATOM 0 HB3 ARG A 300 17.475 -11.858 12.704 1.00 25.00 H new ATOM 0 HG2 ARG A 300 16.308 -14.484 13.724 1.00 25.00 H new ATOM 0 HG3 ARG A 300 17.683 -13.713 14.489 1.00 25.00 H new ATOM 0 HD2 ARG A 300 16.359 -11.648 14.849 1.00 25.00 H new ATOM 0 HD3 ARG A 300 14.989 -12.360 14.021 1.00 25.00 H new ATOM 0 HE ARG A 300 15.688 -14.090 16.178 1.00 25.00 H new ATOM 0 HH11 ARG A 300 14.392 -10.810 15.718 1.00 25.00 H new ATOM 0 HH12 ARG A 300 13.486 -10.875 17.233 1.00 25.00 H new ATOM 0 HH21 ARG A 300 14.500 -14.090 18.049 1.00 25.00 H new ATOM 0 HH22 ARG A 300 13.546 -12.678 18.514 1.00 25.00 H new ATOM 55 N ARG A 301 15.597 -10.826 10.495 1.00 25.00 N ATOM 56 CA ARG A 301 15.623 -9.718 9.534 1.00 25.00 C ATOM 57 C ARG A 301 16.653 -8.657 9.905 1.00 25.00 C ATOM 58 O ARG A 301 16.715 -7.618 9.260 1.00 25.00 O ATOM 59 CB ARG A 301 14.245 -9.027 9.533 1.00 25.00 C ATOM 60 CG ARG A 301 13.130 -9.722 8.714 1.00 25.00 C ATOM 61 CD ARG A 301 12.539 -10.958 9.418 1.00 25.00 C ATOM 62 NE ARG A 301 12.065 -10.648 10.779 1.00 25.00 N ATOM 63 CZ ARG A 301 10.817 -10.387 11.139 1.00 25.00 C ATOM 64 NH1 ARG A 301 9.818 -10.413 10.290 1.00 25.00 N ATOM 65 NH2 ARG A 301 10.572 -10.086 12.383 1.00 25.00 N ATOM 0 H ARG A 301 14.948 -10.669 11.266 1.00 25.00 H new ATOM 0 HA ARG A 301 15.879 -10.139 8.562 1.00 25.00 H new ATOM 0 HB2 ARG A 301 13.906 -8.938 10.565 1.00 25.00 H new ATOM 0 HB3 ARG A 301 14.370 -8.014 9.150 1.00 25.00 H new ATOM 0 HG2 ARG A 301 12.331 -9.006 8.520 1.00 25.00 H new ATOM 0 HG3 ARG A 301 13.532 -10.021 7.746 1.00 25.00 H new ATOM 0 HD2 ARG A 301 11.711 -11.350 8.827 1.00 25.00 H new ATOM 0 HD3 ARG A 301 13.295 -11.742 9.468 1.00 25.00 H new ATOM 0 HE ARG A 301 12.768 -10.633 11.518 1.00 25.00 H new ATOM 0 HH11 ARG A 301 9.987 -10.641 9.310 1.00 25.00 H new ATOM 0 HH12 ARG A 301 8.872 -10.206 10.609 1.00 25.00 H new ATOM 0 HH21 ARG A 301 11.334 -10.055 13.060 1.00 25.00 H new ATOM 0 HH22 ARG A 301 9.618 -9.882 12.680 1.00 25.00 H new ATOM 79 N LYS A 302 17.430 -8.921 10.953 1.00 25.00 N ATOM 80 CA LYS A 302 18.389 -7.949 11.526 1.00 25.00 C ATOM 81 C LYS A 302 17.577 -6.750 12.009 1.00 25.00 C ATOM 82 O LYS A 302 17.890 -5.627 11.674 1.00 25.00 O ATOM 83 CB LYS A 302 19.443 -7.441 10.514 1.00 25.00 C ATOM 84 CG LYS A 302 20.252 -8.482 9.772 1.00 25.00 C ATOM 85 CD LYS A 302 21.147 -7.736 8.779 1.00 25.00 C ATOM 86 CE LYS A 302 21.919 -8.667 7.862 1.00 25.00 C ATOM 87 NZ LYS A 302 22.724 -7.851 6.879 1.00 25.00 N ATOM 0 H LYS A 302 17.420 -9.818 11.439 1.00 25.00 H new ATOM 0 HA LYS A 302 18.937 -8.452 12.323 1.00 25.00 H new ATOM 0 HB2 LYS A 302 18.931 -6.823 9.776 1.00 25.00 H new ATOM 0 HB3 LYS A 302 20.137 -6.792 11.048 1.00 25.00 H new ATOM 0 HG2 LYS A 302 20.853 -9.069 10.466 1.00 25.00 H new ATOM 0 HG3 LYS A 302 19.596 -9.179 9.250 1.00 25.00 H new ATOM 0 HD2 LYS A 302 20.533 -7.068 8.176 1.00 25.00 H new ATOM 0 HD3 LYS A 302 21.850 -7.112 9.330 1.00 25.00 H new ATOM 0 HE2 LYS A 302 22.580 -9.306 8.448 1.00 25.00 H new ATOM 0 HE3 LYS A 302 21.231 -9.323 7.329 1.00 25.00 H new ATOM 0 HZ1 LYS A 302 23.253 -8.488 6.250 1.00 25.00 H new ATOM 0 HZ2 LYS A 302 22.083 -7.259 6.313 1.00 25.00 H new ATOM 0 HZ3 LYS A 302 23.390 -7.243 7.396 1.00 25.00 H new HETATM 101 N SEP A 303 16.516 -7.009 12.765 1.00 25.00 N HETATM 102 CA SEP A 303 15.351 -6.101 12.790 1.00 25.00 C HETATM 103 CB SEP A 303 14.122 -6.880 13.319 1.00 25.00 C HETATM 104 OG SEP A 303 14.099 -8.178 12.755 1.00 25.00 O HETATM 105 C SEP A 303 15.577 -4.822 13.613 1.00 25.00 C HETATM 106 O SEP A 303 15.954 -4.895 14.790 1.00 25.00 O HETATM 107 P SEP A 303 13.947 -9.481 13.674 1.00 25.00 P HETATM 108 O1P SEP A 303 15.081 -9.410 14.609 1.00 25.00 O HETATM 109 O2P SEP A 303 12.626 -9.340 14.295 1.00 25.00 O HETATM 110 O3P SEP A 303 14.035 -10.591 12.720 1.00 25.00 O HETATM 0 HB3 SEP A 303 14.162 -6.946 14.406 1.00 25.00 H new HETATM 0 HB2 SEP A 303 13.205 -6.347 13.066 1.00 25.00 H new HETATM 0 HA SEP A 303 15.182 -5.761 11.768 1.00 25.00 H new HETATM 0 H SEP A 303 16.415 -7.977 13.070 1.00 25.00 H new ATOM 115 N GLY A 304 14.964 -3.741 13.121 1.00 25.00 N ATOM 116 CA GLY A 304 14.077 -2.896 13.925 1.00 25.00 C ATOM 117 C GLY A 304 14.839 -1.888 14.752 1.00 25.00 C ATOM 118 O GLY A 304 14.993 -0.730 14.359 1.00 25.00 O ATOM 0 H GLY A 304 15.069 -3.428 12.156 1.00 25.00 H new ATOM 0 HA2 GLY A 304 13.383 -2.373 13.267 1.00 25.00 H new ATOM 0 HA3 GLY A 304 13.479 -3.525 14.584 1.00 25.00 H new ATOM 122 N LYS A 305 15.359 -2.333 15.890 1.00 25.00 N ATOM 123 CA LYS A 305 16.216 -1.485 16.717 1.00 25.00 C ATOM 124 C LYS A 305 17.477 -1.246 15.898 1.00 25.00 C ATOM 125 O LYS A 305 18.151 -0.239 16.052 1.00 25.00 O ATOM 126 CB LYS A 305 16.527 -2.139 18.077 1.00 25.00 C ATOM 127 CG LYS A 305 17.285 -3.472 18.010 1.00 25.00 C ATOM 128 CD LYS A 305 17.513 -4.034 19.411 1.00 25.00 C ATOM 129 CE LYS A 305 18.322 -5.329 19.363 1.00 25.00 C ATOM 130 NZ LYS A 305 18.545 -5.894 20.745 1.00 25.00 N ATOM 0 H LYS A 305 15.205 -3.270 16.261 1.00 25.00 H new ATOM 0 HA LYS A 305 15.723 -0.544 16.962 1.00 25.00 H new ATOM 0 HB2 LYS A 305 17.112 -1.438 18.673 1.00 25.00 H new ATOM 0 HB3 LYS A 305 15.588 -2.301 18.606 1.00 25.00 H new ATOM 0 HG2 LYS A 305 16.720 -4.188 17.413 1.00 25.00 H new ATOM 0 HG3 LYS A 305 18.243 -3.327 17.511 1.00 25.00 H new ATOM 0 HD2 LYS A 305 18.037 -3.297 20.020 1.00 25.00 H new ATOM 0 HD3 LYS A 305 16.553 -4.220 19.892 1.00 25.00 H new ATOM 0 HE2 LYS A 305 17.800 -6.063 18.749 1.00 25.00 H new ATOM 0 HE3 LYS A 305 19.284 -5.141 18.886 1.00 25.00 H new ATOM 0 HZ1 LYS A 305 19.097 -6.773 20.676 1.00 25.00 H new ATOM 0 HZ2 LYS A 305 19.065 -5.203 21.323 1.00 25.00 H new ATOM 0 HZ3 LYS A 305 17.627 -6.096 21.190 1.00 25.00 H new ATOM 144 N TYR A 306 17.757 -2.180 15.000 1.00 25.00 N ATOM 145 CA TYR A 306 18.844 -2.033 14.052 1.00 25.00 C ATOM 146 C TYR A 306 18.465 -1.086 12.927 1.00 25.00 C ATOM 147 O TYR A 306 19.221 -0.204 12.571 1.00 25.00 O ATOM 148 CB TYR A 306 19.129 -3.356 13.373 1.00 25.00 C ATOM 149 CG TYR A 306 20.169 -3.193 12.285 1.00 25.00 C ATOM 150 CD1 TYR A 306 21.478 -2.753 12.587 1.00 25.00 C ATOM 151 CD2 TYR A 306 19.839 -3.444 10.936 1.00 25.00 C ATOM 152 CE1 TYR A 306 22.438 -2.579 11.553 1.00 25.00 C ATOM 153 CE2 TYR A 306 20.791 -3.265 9.910 1.00 25.00 C ATOM 154 CZ TYR A 306 22.081 -2.832 10.225 1.00 25.00 C ATOM 155 OH TYR A 306 22.995 -2.644 9.223 1.00 25.00 O ATOM 0 H TYR A 306 17.239 -3.054 14.911 1.00 25.00 H new ATOM 0 HA TYR A 306 19.699 -1.662 14.617 1.00 25.00 H new ATOM 0 HB2 TYR A 306 19.478 -4.079 14.110 1.00 25.00 H new ATOM 0 HB3 TYR A 306 18.209 -3.755 12.945 1.00 25.00 H new ATOM 0 HD1 TYR A 306 21.751 -2.547 13.612 1.00 25.00 H new ATOM 0 HD2 TYR A 306 18.843 -3.778 10.685 1.00 25.00 H new ATOM 0 HE1 TYR A 306 23.439 -2.253 11.792 1.00 25.00 H new ATOM 0 HE2 TYR A 306 20.523 -3.463 8.883 1.00 25.00 H new ATOM 0 HH TYR A 306 22.550 -2.247 8.445 1.00 25.00 H new ATOM 165 N LYS A 307 17.288 -1.290 12.350 1.00 25.00 N ATOM 166 CA LYS A 307 16.879 -0.520 11.179 1.00 25.00 C ATOM 167 C LYS A 307 16.891 0.975 11.431 1.00 25.00 C ATOM 168 O LYS A 307 17.299 1.737 10.572 1.00 25.00 O ATOM 169 CB LYS A 307 15.498 -0.948 10.672 1.00 25.00 C ATOM 170 CG LYS A 307 15.488 -2.291 9.900 1.00 25.00 C ATOM 171 CD LYS A 307 16.367 -2.298 8.620 1.00 25.00 C ATOM 172 CE LYS A 307 15.965 -1.210 7.615 1.00 25.00 C ATOM 173 NZ LYS A 307 16.686 -1.375 6.311 1.00 25.00 N ATOM 0 H LYS A 307 16.604 -1.976 12.669 1.00 25.00 H new ATOM 0 HA LYS A 307 17.620 -0.737 10.409 1.00 25.00 H new ATOM 0 HB2 LYS A 307 14.821 -1.027 11.522 1.00 25.00 H new ATOM 0 HB3 LYS A 307 15.105 -0.166 10.022 1.00 25.00 H new ATOM 0 HG2 LYS A 307 15.831 -3.082 10.566 1.00 25.00 H new ATOM 0 HG3 LYS A 307 14.461 -2.530 9.623 1.00 25.00 H new ATOM 0 HD2 LYS A 307 17.411 -2.158 8.901 1.00 25.00 H new ATOM 0 HD3 LYS A 307 16.294 -3.274 8.140 1.00 25.00 H new ATOM 0 HE2 LYS A 307 14.889 -1.250 7.445 1.00 25.00 H new ATOM 0 HE3 LYS A 307 16.186 -0.228 8.033 1.00 25.00 H new ATOM 0 HZ1 LYS A 307 16.295 -0.711 5.612 1.00 25.00 H new ATOM 0 HZ2 LYS A 307 17.698 -1.179 6.447 1.00 25.00 H new ATOM 0 HZ3 LYS A 307 16.565 -2.349 5.968 1.00 25.00 H new ATOM 187 N LYS A 308 16.465 1.403 12.612 1.00 25.00 N ATOM 188 CA LYS A 308 16.474 2.836 12.928 1.00 25.00 C ATOM 189 C LYS A 308 17.900 3.399 12.999 1.00 25.00 C ATOM 190 O LYS A 308 18.096 4.587 12.806 1.00 25.00 O ATOM 191 CB LYS A 308 15.693 3.128 14.214 1.00 25.00 C ATOM 192 CG LYS A 308 16.309 2.546 15.486 1.00 25.00 C ATOM 193 CD LYS A 308 15.379 2.702 16.695 1.00 25.00 C ATOM 194 CE LYS A 308 15.173 4.173 17.084 1.00 25.00 C ATOM 195 NZ LYS A 308 14.321 4.307 18.319 1.00 25.00 N ATOM 0 H LYS A 308 16.115 0.799 13.356 1.00 25.00 H new ATOM 0 HA LYS A 308 15.969 3.348 12.109 1.00 25.00 H new ATOM 0 HB2 LYS A 308 15.605 4.208 14.331 1.00 25.00 H new ATOM 0 HB3 LYS A 308 14.682 2.736 14.105 1.00 25.00 H new ATOM 0 HG2 LYS A 308 16.530 1.490 15.332 1.00 25.00 H new ATOM 0 HG3 LYS A 308 17.257 3.043 15.691 1.00 25.00 H new ATOM 0 HD2 LYS A 308 14.414 2.249 16.469 1.00 25.00 H new ATOM 0 HD3 LYS A 308 15.795 2.159 17.543 1.00 25.00 H new ATOM 0 HE2 LYS A 308 16.141 4.643 17.257 1.00 25.00 H new ATOM 0 HE3 LYS A 308 14.703 4.706 16.258 1.00 25.00 H new ATOM 0 HZ1 LYS A 308 14.203 5.314 18.552 1.00 25.00 H new ATOM 0 HZ2 LYS A 308 13.389 3.880 18.145 1.00 25.00 H new ATOM 0 HZ3 LYS A 308 14.782 3.820 19.114 1.00 25.00 H new ATOM 209 N VAL A 309 18.886 2.549 13.257 1.00 25.00 N ATOM 210 CA VAL A 309 20.294 2.961 13.238 1.00 25.00 C ATOM 211 C VAL A 309 20.776 2.983 11.808 1.00 25.00 C ATOM 212 O VAL A 309 21.453 3.908 11.408 1.00 25.00 O ATOM 213 CB VAL A 309 21.193 1.996 14.066 1.00 25.00 C ATOM 214 CG1 VAL A 309 22.691 2.228 13.799 1.00 25.00 C ATOM 215 CG2 VAL A 309 20.921 2.208 15.516 1.00 25.00 C ATOM 0 H VAL A 309 18.741 1.565 13.483 1.00 25.00 H new ATOM 0 HA VAL A 309 20.364 3.951 13.688 1.00 25.00 H new ATOM 0 HB VAL A 309 20.954 0.975 13.767 1.00 25.00 H new ATOM 0 HG11 VAL A 309 23.279 1.533 14.398 1.00 25.00 H new ATOM 0 HG12 VAL A 309 22.902 2.065 12.742 1.00 25.00 H new ATOM 0 HG13 VAL A 309 22.954 3.251 14.068 1.00 25.00 H new ATOM 0 HG21 VAL A 309 21.546 1.537 16.105 1.00 25.00 H new ATOM 0 HG22 VAL A 309 21.147 3.241 15.781 1.00 25.00 H new ATOM 0 HG23 VAL A 309 19.871 2.002 15.723 1.00 25.00 H new ATOM 225 N GLU A 310 20.418 1.974 11.036 1.00 25.00 N ATOM 226 CA GLU A 310 20.859 1.888 9.650 1.00 25.00 C ATOM 227 C GLU A 310 20.422 3.132 8.873 1.00 25.00 C ATOM 228 O GLU A 310 21.230 3.760 8.204 1.00 25.00 O ATOM 229 CB GLU A 310 20.313 0.602 9.020 1.00 25.00 C ATOM 230 CG GLU A 310 20.969 0.221 7.701 1.00 25.00 C ATOM 231 CD GLU A 310 20.587 -1.190 7.272 1.00 25.00 C ATOM 232 OE1 GLU A 310 19.371 -1.478 7.186 1.00 25.00 O ATOM 233 OE2 GLU A 310 21.494 -2.022 7.033 1.00 25.00 O ATOM 0 H GLU A 310 19.825 1.203 11.341 1.00 25.00 H new ATOM 0 HA GLU A 310 21.948 1.850 9.613 1.00 25.00 H new ATOM 0 HB2 GLU A 310 20.443 -0.218 9.727 1.00 25.00 H new ATOM 0 HB3 GLU A 310 19.241 0.717 8.859 1.00 25.00 H new ATOM 0 HG2 GLU A 310 20.672 0.930 6.928 1.00 25.00 H new ATOM 0 HG3 GLU A 310 22.052 0.291 7.799 1.00 25.00 H new ATOM 240 N ILE A 311 19.156 3.515 8.984 1.00 25.00 N ATOM 241 CA ILE A 311 18.669 4.709 8.283 1.00 25.00 C ATOM 242 C ILE A 311 19.232 6.006 8.897 1.00 25.00 C ATOM 243 O ILE A 311 19.254 7.054 8.246 1.00 25.00 O ATOM 244 CB ILE A 311 17.103 4.748 8.221 1.00 25.00 C ATOM 245 CG1 ILE A 311 16.489 5.033 9.604 1.00 25.00 C ATOM 246 CG2 ILE A 311 16.572 3.419 7.626 1.00 25.00 C ATOM 247 CD1 ILE A 311 14.963 5.225 9.591 1.00 25.00 C ATOM 0 H ILE A 311 18.454 3.029 9.542 1.00 25.00 H new ATOM 0 HA ILE A 311 19.038 4.644 7.260 1.00 25.00 H new ATOM 0 HB ILE A 311 16.800 5.568 7.570 1.00 25.00 H new ATOM 0 HG12 ILE A 311 16.734 4.209 10.274 1.00 25.00 H new ATOM 0 HG13 ILE A 311 16.953 5.929 10.017 1.00 25.00 H new ATOM 0 HG21 ILE A 311 15.483 3.449 7.584 1.00 25.00 H new ATOM 0 HG22 ILE A 311 16.971 3.286 6.620 1.00 25.00 H new ATOM 0 HG23 ILE A 311 16.888 2.587 8.255 1.00 25.00 H new ATOM 0 HD11 ILE A 311 14.612 5.421 10.604 1.00 25.00 H new ATOM 0 HD12 ILE A 311 14.708 6.068 8.949 1.00 25.00 H new ATOM 0 HD13 ILE A 311 14.486 4.322 9.210 1.00 25.00 H new ATOM 259 N LYS A 312 19.700 5.943 10.140 1.00 25.00 N ATOM 260 CA LYS A 312 20.299 7.114 10.789 1.00 25.00 C ATOM 261 C LYS A 312 21.706 7.302 10.255 1.00 25.00 C ATOM 262 O LYS A 312 22.055 8.387 9.810 1.00 25.00 O ATOM 263 CB LYS A 312 20.348 6.939 12.312 1.00 25.00 C ATOM 264 CG LYS A 312 20.941 8.139 13.059 1.00 25.00 C ATOM 265 CD LYS A 312 21.170 7.831 14.544 1.00 25.00 C ATOM 266 CE LYS A 312 22.391 6.922 14.762 1.00 25.00 C ATOM 267 NZ LYS A 312 23.675 7.595 14.369 1.00 25.00 N ATOM 0 H LYS A 312 19.679 5.103 10.718 1.00 25.00 H new ATOM 0 HA LYS A 312 19.687 7.989 10.569 1.00 25.00 H new ATOM 0 HB2 LYS A 312 19.338 6.759 12.679 1.00 25.00 H new ATOM 0 HB3 LYS A 312 20.936 6.052 12.547 1.00 25.00 H new ATOM 0 HG2 LYS A 312 21.886 8.423 12.597 1.00 25.00 H new ATOM 0 HG3 LYS A 312 20.270 8.993 12.964 1.00 25.00 H new ATOM 0 HD2 LYS A 312 21.310 8.764 15.090 1.00 25.00 H new ATOM 0 HD3 LYS A 312 20.282 7.351 14.956 1.00 25.00 H new ATOM 0 HE2 LYS A 312 22.442 6.630 15.811 1.00 25.00 H new ATOM 0 HE3 LYS A 312 22.269 6.007 14.182 1.00 25.00 H new ATOM 0 HZ1 LYS A 312 24.473 7.124 14.842 1.00 25.00 H new ATOM 0 HZ2 LYS A 312 23.798 7.533 13.338 1.00 25.00 H new ATOM 0 HZ3 LYS A 312 23.644 8.595 14.654 1.00 25.00 H new ATOM 281 N GLU A 313 22.507 6.249 10.310 1.00 25.00 N ATOM 282 CA GLU A 313 23.884 6.301 9.810 1.00 25.00 C ATOM 283 C GLU A 313 23.970 6.614 8.313 1.00 25.00 C ATOM 284 O GLU A 313 24.876 7.315 7.883 1.00 25.00 O ATOM 285 CB GLU A 313 24.590 4.972 10.102 1.00 25.00 C ATOM 286 CG GLU A 313 25.748 5.111 11.080 1.00 25.00 C ATOM 287 CD GLU A 313 25.310 5.697 12.414 1.00 25.00 C ATOM 288 OE1 GLU A 313 24.451 5.098 13.098 1.00 25.00 O ATOM 289 OE2 GLU A 313 25.812 6.779 12.788 1.00 25.00 O ATOM 0 H GLU A 313 22.233 5.345 10.695 1.00 25.00 H new ATOM 0 HA GLU A 313 24.379 7.119 10.332 1.00 25.00 H new ATOM 0 HB2 GLU A 313 23.866 4.264 10.505 1.00 25.00 H new ATOM 0 HB3 GLU A 313 24.961 4.552 9.167 1.00 25.00 H new ATOM 0 HG2 GLU A 313 26.200 4.133 11.246 1.00 25.00 H new ATOM 0 HG3 GLU A 313 26.517 5.747 10.641 1.00 25.00 H new ATOM 296 N LEU A 314 23.027 6.112 7.525 1.00 25.00 N ATOM 297 CA LEU A 314 23.011 6.387 6.078 1.00 25.00 C ATOM 298 C LEU A 314 22.474 7.793 5.774 1.00 25.00 C ATOM 299 O LEU A 314 22.517 8.265 4.637 1.00 25.00 O ATOM 300 CB LEU A 314 22.155 5.343 5.347 1.00 25.00 C ATOM 301 CG LEU A 314 22.856 4.112 4.735 1.00 25.00 C ATOM 302 CD1 LEU A 314 23.748 4.536 3.562 1.00 25.00 C ATOM 303 CD2 LEU A 314 23.689 3.325 5.755 1.00 25.00 C ATOM 0 H LEU A 314 22.266 5.517 7.852 1.00 25.00 H new ATOM 0 HA LEU A 314 24.040 6.331 5.724 1.00 25.00 H new ATOM 0 HB2 LEU A 314 21.403 4.981 6.048 1.00 25.00 H new ATOM 0 HB3 LEU A 314 21.623 5.854 4.545 1.00 25.00 H new ATOM 0 HG LEU A 314 22.064 3.449 4.385 1.00 25.00 H new ATOM 0 HD11 LEU A 314 24.236 3.658 3.140 1.00 25.00 H new ATOM 0 HD12 LEU A 314 23.138 5.015 2.796 1.00 25.00 H new ATOM 0 HD13 LEU A 314 24.504 5.237 3.915 1.00 25.00 H new ATOM 0 HD21 LEU A 314 24.156 2.472 5.263 1.00 25.00 H new ATOM 0 HD22 LEU A 314 24.462 3.972 6.170 1.00 25.00 H new ATOM 0 HD23 LEU A 314 23.042 2.971 6.558 1.00 25.00 H new ATOM 315 N GLY A 315 21.978 8.472 6.798 1.00 25.00 N ATOM 316 CA GLY A 315 21.469 9.821 6.624 1.00 25.00 C ATOM 317 C GLY A 315 20.144 9.884 5.893 1.00 25.00 C ATOM 318 O GLY A 315 19.812 10.904 5.294 1.00 25.00 O ATOM 0 H GLY A 315 21.918 8.113 7.751 1.00 25.00 H new ATOM 0 HA2 GLY A 315 21.356 10.286 7.603 1.00 25.00 H new ATOM 0 HA3 GLY A 315 22.205 10.409 6.075 1.00 25.00 H new ATOM 322 N GLU A 316 19.370 8.811 5.938 1.00 25.00 N ATOM 323 CA GLU A 316 18.051 8.778 5.290 1.00 25.00 C ATOM 324 C GLU A 316 17.120 9.714 6.050 1.00 25.00 C ATOM 325 O GLU A 316 16.159 10.239 5.519 1.00 25.00 O ATOM 326 CB GLU A 316 17.487 7.362 5.296 1.00 25.00 C ATOM 327 CG GLU A 316 18.402 6.333 4.652 1.00 25.00 C ATOM 328 CD GLU A 316 18.804 6.723 3.240 1.00 25.00 C ATOM 329 OE1 GLU A 316 17.923 6.997 2.410 1.00 25.00 O ATOM 330 OE2 GLU A 316 20.018 6.776 2.966 1.00 25.00 O ATOM 0 H GLU A 316 19.625 7.946 6.415 1.00 25.00 H new ATOM 0 HA GLU A 316 18.143 9.099 4.252 1.00 25.00 H new ATOM 0 HB2 GLU A 316 17.289 7.064 6.326 1.00 25.00 H new ATOM 0 HB3 GLU A 316 16.530 7.360 4.774 1.00 25.00 H new ATOM 0 HG2 GLU A 316 19.297 6.213 5.262 1.00 25.00 H new ATOM 0 HG3 GLU A 316 17.899 5.366 4.630 1.00 25.00 H new ATOM 337 N LEU A 317 17.451 9.943 7.313 1.00 25.00 N ATOM 338 CA LEU A 317 16.713 10.884 8.156 1.00 25.00 C ATOM 339 C LEU A 317 16.828 12.321 7.632 1.00 25.00 C ATOM 340 O LEU A 317 16.045 13.188 8.008 1.00 25.00 O ATOM 341 CB LEU A 317 17.205 10.818 9.605 1.00 25.00 C ATOM 342 CG LEU A 317 17.058 9.487 10.326 1.00 25.00 C ATOM 343 CD1 LEU A 317 17.683 9.731 11.669 1.00 25.00 C ATOM 344 CD2 LEU A 317 15.605 9.079 10.472 1.00 25.00 C ATOM 0 H LEU A 317 18.233 9.487 7.783 1.00 25.00 H new ATOM 0 HA LEU A 317 15.663 10.592 8.123 1.00 25.00 H new ATOM 0 HB2 LEU A 317 18.259 11.095 9.617 1.00 25.00 H new ATOM 0 HB3 LEU A 317 16.670 11.575 10.179 1.00 25.00 H new ATOM 0 HG LEU A 317 17.530 8.672 9.778 1.00 25.00 H new ATOM 0 HD11 LEU A 317 17.626 8.822 12.268 1.00 25.00 H new ATOM 0 HD12 LEU A 317 18.727 10.014 11.538 1.00 25.00 H new ATOM 0 HD13 LEU A 317 17.150 10.535 12.178 1.00 25.00 H new ATOM 0 HD21 LEU A 317 15.546 8.123 10.992 1.00 25.00 H new ATOM 0 HD22 LEU A 317 15.070 9.837 11.044 1.00 25.00 H new ATOM 0 HD23 LEU A 317 15.153 8.983 9.485 1.00 25.00 H new ATOM 356 N ARG A 318 17.810 12.570 6.771 1.00 25.00 N ATOM 357 CA ARG A 318 18.008 13.893 6.164 1.00 25.00 C ATOM 358 C ARG A 318 17.606 13.852 4.693 1.00 25.00 C ATOM 359 O ARG A 318 17.922 14.758 3.929 1.00 25.00 O ATOM 360 CB ARG A 318 19.468 14.345 6.308 1.00 25.00 C ATOM 361 CG ARG A 318 19.935 14.507 7.757 1.00 25.00 C ATOM 362 CD ARG A 318 19.073 15.524 8.501 1.00 25.00 C ATOM 363 NE ARG A 318 19.626 15.858 9.823 1.00 25.00 N ATOM 364 CZ ARG A 318 19.018 16.613 10.731 1.00 25.00 C ATOM 365 NH1 ARG A 318 17.828 17.126 10.531 1.00 25.00 N ATOM 366 NH2 ARG A 318 19.619 16.856 11.864 1.00 25.00 N ATOM 0 H ARG A 318 18.489 11.870 6.473 1.00 25.00 H new ATOM 0 HA ARG A 318 17.378 14.614 6.685 1.00 25.00 H new ATOM 0 HB2 ARG A 318 20.112 13.620 5.810 1.00 25.00 H new ATOM 0 HB3 ARG A 318 19.595 15.295 5.789 1.00 25.00 H new ATOM 0 HG2 ARG A 318 19.890 13.545 8.267 1.00 25.00 H new ATOM 0 HG3 ARG A 318 20.977 14.827 7.773 1.00 25.00 H new ATOM 0 HD2 ARG A 318 18.988 16.432 7.904 1.00 25.00 H new ATOM 0 HD3 ARG A 318 18.065 15.126 8.620 1.00 25.00 H new ATOM 0 HE ARG A 318 20.544 15.482 10.060 1.00 25.00 H new ATOM 0 HH11 ARG A 318 17.337 16.950 9.654 1.00 25.00 H new ATOM 0 HH12 ARG A 318 17.393 17.701 11.252 1.00 25.00 H new ATOM 0 HH21 ARG A 318 20.545 16.468 12.044 1.00 25.00 H new ATOM 0 HH22 ARG A 318 19.163 17.434 12.570 1.00 25.00 H new ATOM 380 N LYS A 319 16.898 12.796 4.326 1.00 25.00 N ATOM 381 CA LYS A 319 16.365 12.603 2.979 1.00 25.00 C ATOM 382 C LYS A 319 14.932 12.131 3.222 1.00 25.00 C ATOM 383 O LYS A 319 14.141 12.856 3.811 1.00 25.00 O ATOM 384 CB LYS A 319 17.194 11.567 2.197 1.00 25.00 C ATOM 385 CG LYS A 319 18.647 11.994 1.956 1.00 25.00 C ATOM 386 CD LYS A 319 19.356 11.101 0.924 1.00 25.00 C ATOM 387 CE LYS A 319 19.554 9.655 1.401 1.00 25.00 C ATOM 388 NZ LYS A 319 20.507 9.522 2.557 1.00 25.00 N ATOM 0 H LYS A 319 16.671 12.033 4.964 1.00 25.00 H new ATOM 0 HA LYS A 319 16.402 13.506 2.370 1.00 25.00 H new ATOM 0 HB2 LYS A 319 17.188 10.623 2.743 1.00 25.00 H new ATOM 0 HB3 LYS A 319 16.715 11.382 1.236 1.00 25.00 H new ATOM 0 HG2 LYS A 319 18.667 13.028 1.612 1.00 25.00 H new ATOM 0 HG3 LYS A 319 19.194 11.961 2.898 1.00 25.00 H new ATOM 0 HD2 LYS A 319 18.776 11.095 0.001 1.00 25.00 H new ATOM 0 HD3 LYS A 319 20.328 11.534 0.687 1.00 25.00 H new ATOM 0 HE2 LYS A 319 18.587 9.242 1.690 1.00 25.00 H new ATOM 0 HE3 LYS A 319 19.921 9.055 0.569 1.00 25.00 H new ATOM 0 HZ1 LYS A 319 20.552 8.527 2.857 1.00 25.00 H new ATOM 0 HZ2 LYS A 319 21.454 9.839 2.265 1.00 25.00 H new ATOM 0 HZ3 LYS A 319 20.175 10.108 3.350 1.00 25.00 H new ATOM 402 N GLU A 320 14.619 10.914 2.811 1.00 25.00 N ATOM 403 CA GLU A 320 13.332 10.294 3.094 1.00 25.00 C ATOM 404 C GLU A 320 13.728 8.972 3.746 1.00 25.00 C ATOM 405 O GLU A 320 14.718 8.366 3.331 1.00 25.00 O ATOM 406 CB GLU A 320 12.532 10.071 1.806 1.00 25.00 C ATOM 407 CG GLU A 320 12.111 11.374 1.127 1.00 25.00 C ATOM 408 CD GLU A 320 11.292 11.139 -0.136 1.00 25.00 C ATOM 409 OE1 GLU A 320 10.189 10.559 -0.038 1.00 25.00 O ATOM 410 OE2 GLU A 320 11.750 11.545 -1.228 1.00 25.00 O ATOM 0 H GLU A 320 15.251 10.325 2.270 1.00 25.00 H new ATOM 0 HA GLU A 320 12.686 10.903 3.726 1.00 25.00 H new ATOM 0 HB2 GLU A 320 13.131 9.483 1.111 1.00 25.00 H new ATOM 0 HB3 GLU A 320 11.643 9.484 2.035 1.00 25.00 H new ATOM 0 HG2 GLU A 320 11.528 11.972 1.827 1.00 25.00 H new ATOM 0 HG3 GLU A 320 13.000 11.953 0.877 1.00 25.00 H new ATOM 417 N PRO A 321 12.997 8.516 4.781 1.00 25.00 N ATOM 418 CA PRO A 321 13.452 7.272 5.415 1.00 25.00 C ATOM 419 C PRO A 321 13.263 6.046 4.523 1.00 25.00 C ATOM 420 O PRO A 321 12.322 5.978 3.735 1.00 25.00 O ATOM 421 CB PRO A 321 12.579 7.189 6.668 1.00 25.00 C ATOM 422 CG PRO A 321 11.323 7.890 6.283 1.00 25.00 C ATOM 423 CD PRO A 321 11.788 9.049 5.438 1.00 25.00 C ATOM 0 HA PRO A 321 14.522 7.282 5.624 1.00 25.00 H new ATOM 0 HB2 PRO A 321 12.387 6.154 6.952 1.00 25.00 H new ATOM 0 HB3 PRO A 321 13.059 7.670 7.521 1.00 25.00 H new ATOM 0 HG2 PRO A 321 10.656 7.233 5.725 1.00 25.00 H new ATOM 0 HG3 PRO A 321 10.773 8.232 7.160 1.00 25.00 H new ATOM 0 HD2 PRO A 321 11.032 9.348 4.712 1.00 25.00 H new ATOM 0 HD3 PRO A 321 12.012 9.927 6.044 1.00 25.00 H new ATOM 431 N SER A 322 14.159 5.079 4.655 1.00 25.00 N ATOM 432 CA SER A 322 14.109 3.871 3.836 1.00 25.00 C ATOM 433 C SER A 322 13.611 2.673 4.639 1.00 25.00 C ATOM 434 O SER A 322 13.535 2.717 5.874 1.00 25.00 O ATOM 435 CB SER A 322 15.496 3.582 3.264 1.00 25.00 C ATOM 436 OG SER A 322 16.439 3.376 4.299 1.00 25.00 O ATOM 0 H SER A 322 14.931 5.105 5.321 1.00 25.00 H new ATOM 0 HA SER A 322 13.405 4.039 3.021 1.00 25.00 H new ATOM 0 HB2 SER A 322 15.453 2.700 2.625 1.00 25.00 H new ATOM 0 HB3 SER A 322 15.815 4.414 2.637 1.00 25.00 H new ATOM 0 HG SER A 322 17.318 3.191 3.908 1.00 25.00 H new ATOM 442 N LEU A 323 13.263 1.611 3.924 1.00 25.00 N ATOM 443 CA LEU A 323 12.770 0.371 4.525 1.00 25.00 C ATOM 444 C LEU A 323 13.933 -0.583 4.764 1.00 25.00 C ATOM 445 O LEU A 323 13.720 -1.640 5.395 1.00 25.00 O ATOM 446 CB LEU A 323 11.710 -0.274 3.611 1.00 25.00 C ATOM 447 CG LEU A 323 12.091 -0.617 2.170 1.00 25.00 C ATOM 448 CD1 LEU A 323 12.719 -1.992 2.074 1.00 25.00 C ATOM 449 CD2 LEU A 323 10.802 -0.566 1.386 1.00 25.00 C ATOM 450 OXT LEU A 323 15.056 -0.256 4.325 1.00 25.00 O ATOM 0 H LEU A 323 13.314 1.582 2.906 1.00 25.00 H new ATOM 0 HA LEU A 323 12.303 0.595 5.484 1.00 25.00 H new ATOM 0 HB2 LEU A 323 11.375 -1.193 4.092 1.00 25.00 H new ATOM 0 HB3 LEU A 323 10.852 0.398 3.575 1.00 25.00 H new ATOM 0 HG LEU A 323 12.832 0.082 1.783 1.00 25.00 H new ATOM 0 HD11 LEU A 323 12.977 -2.202 1.036 1.00 25.00 H new ATOM 0 HD12 LEU A 323 13.621 -2.024 2.686 1.00 25.00 H new ATOM 0 HD13 LEU A 323 12.012 -2.741 2.431 1.00 25.00 H new ATOM 0 HD21 LEU A 323 11.002 -0.803 0.341 1.00 25.00 H new ATOM 0 HD22 LEU A 323 10.099 -1.292 1.794 1.00 25.00 H new ATOM 0 HD23 LEU A 323 10.373 0.434 1.456 1.00 25.00 H new TER 462 LEU A 323