USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=5 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 -18:sc= 0.424 USER MOD Single : A 299 ASN : amide:sc= -0.0864 K(o=-0.086,f=-2.1!) 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+ -103:sc= 0.751 (180deg=-0.509!) USER MOD Single : A 308 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 312 LYS NZ :NH3+ -170:sc= -0.404 (180deg=-0.564) USER MOD Single : A 319 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 322 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 298 14.050 1.161 1.590 1.00 25.00 N ATOM 2 CA THR A 298 14.728 0.026 2.292 1.00 25.00 C ATOM 3 C THR A 298 14.530 -1.283 1.524 1.00 25.00 C ATOM 4 O THR A 298 13.698 -2.115 1.879 1.00 25.00 O ATOM 5 CB THR A 298 14.149 -0.126 3.713 1.00 25.00 C ATOM 6 OG1 THR A 298 12.734 0.061 3.660 1.00 25.00 O ATOM 7 CG2 THR A 298 14.722 0.920 4.658 1.00 25.00 C ATOM 0 HA THR A 298 15.795 0.244 2.347 1.00 25.00 H new ATOM 0 HB THR A 298 14.408 -1.120 4.079 1.00 25.00 H new ATOM 0 HG1 THR A 298 12.495 0.515 2.825 1.00 25.00 H new ATOM 0 HG21 THR A 298 14.294 0.786 5.652 1.00 25.00 H new ATOM 0 HG22 THR A 298 15.805 0.808 4.711 1.00 25.00 H new ATOM 0 HG23 THR A 298 14.478 1.916 4.289 1.00 25.00 H new ATOM 17 N ASN A 299 15.276 -1.457 0.437 1.00 25.00 N ATOM 18 CA ASN A 299 15.025 -2.564 -0.498 1.00 25.00 C ATOM 19 C ASN A 299 15.190 -3.956 0.100 1.00 25.00 C ATOM 20 O ASN A 299 14.436 -4.869 -0.229 1.00 25.00 O ATOM 21 CB ASN A 299 15.925 -2.423 -1.738 1.00 25.00 C ATOM 22 CG ASN A 299 15.584 -1.201 -2.570 1.00 25.00 C ATOM 23 OD1 ASN A 299 14.835 -0.337 -2.132 1.00 25.00 O ATOM 24 ND2 ASN A 299 16.133 -1.117 -3.747 1.00 25.00 N ATOM 0 H ASN A 299 16.056 -0.853 0.177 1.00 25.00 H new ATOM 0 HA ASN A 299 13.973 -2.480 -0.769 1.00 25.00 H new ATOM 0 HB2 ASN A 299 16.966 -2.364 -1.422 1.00 25.00 H new ATOM 0 HB3 ASN A 299 15.830 -3.316 -2.355 1.00 25.00 H new ATOM 0 HD21 ASN A 299 15.945 -0.310 -4.341 1.00 25.00 H new ATOM 0 HD22 ASN A 299 16.752 -1.859 -4.075 1.00 25.00 H new ATOM 31 N ARG A 300 16.145 -4.113 1.001 1.00 25.00 N ATOM 32 CA ARG A 300 16.385 -5.416 1.646 1.00 25.00 C ATOM 33 C ARG A 300 15.133 -5.919 2.365 1.00 25.00 C ATOM 34 O ARG A 300 14.779 -7.085 2.251 1.00 25.00 O ATOM 35 CB ARG A 300 17.556 -5.331 2.645 1.00 25.00 C ATOM 36 CG ARG A 300 18.929 -5.110 1.986 1.00 25.00 C ATOM 37 CD ARG A 300 20.065 -4.963 3.020 1.00 25.00 C ATOM 38 NE ARG A 300 20.382 -6.224 3.722 1.00 25.00 N ATOM 39 CZ ARG A 300 21.338 -6.372 4.638 1.00 25.00 C ATOM 40 NH1 ARG A 300 22.106 -5.380 5.021 1.00 25.00 N ATOM 41 NH2 ARG A 300 21.528 -7.543 5.179 1.00 25.00 N ATOM 0 H ARG A 300 16.769 -3.367 1.308 1.00 25.00 H new ATOM 0 HA ARG A 300 16.642 -6.123 0.857 1.00 25.00 H new ATOM 0 HB2 ARG A 300 17.365 -4.517 3.344 1.00 25.00 H new ATOM 0 HB3 ARG A 300 17.589 -6.251 3.229 1.00 25.00 H new ATOM 0 HG2 ARG A 300 19.150 -5.948 1.325 1.00 25.00 H new ATOM 0 HG3 ARG A 300 18.890 -4.215 1.364 1.00 25.00 H new ATOM 0 HD2 ARG A 300 20.961 -4.600 2.516 1.00 25.00 H new ATOM 0 HD3 ARG A 300 19.784 -4.207 3.754 1.00 25.00 H new ATOM 0 HE ARG A 300 19.825 -7.046 3.487 1.00 25.00 H new ATOM 0 HH11 ARG A 300 21.982 -4.453 4.614 1.00 25.00 H new ATOM 0 HH12 ARG A 300 22.827 -5.536 5.726 1.00 25.00 H new ATOM 0 HH21 ARG A 300 20.948 -8.334 4.900 1.00 25.00 H new ATOM 0 HH22 ARG A 300 22.257 -7.668 5.881 1.00 25.00 H new ATOM 55 N ARG A 301 14.460 -5.036 3.094 1.00 25.00 N ATOM 56 CA ARG A 301 13.291 -5.421 3.878 1.00 25.00 C ATOM 57 C ARG A 301 12.135 -5.955 3.027 1.00 25.00 C ATOM 58 O ARG A 301 11.536 -6.958 3.380 1.00 25.00 O ATOM 59 CB ARG A 301 12.830 -4.227 4.731 1.00 25.00 C ATOM 60 CG ARG A 301 11.965 -4.616 5.929 1.00 25.00 C ATOM 61 CD ARG A 301 12.796 -5.268 7.045 1.00 25.00 C ATOM 62 NE ARG A 301 13.492 -4.289 7.910 1.00 25.00 N ATOM 63 CZ ARG A 301 13.010 -3.775 9.040 1.00 25.00 C ATOM 64 NH1 ARG A 301 11.822 -4.075 9.506 1.00 25.00 N ATOM 65 NH2 ARG A 301 13.742 -2.937 9.722 1.00 25.00 N ATOM 0 H ARG A 301 14.704 -4.048 3.159 1.00 25.00 H new ATOM 0 HA ARG A 301 13.594 -6.247 4.521 1.00 25.00 H new ATOM 0 HB2 ARG A 301 13.708 -3.689 5.089 1.00 25.00 H new ATOM 0 HB3 ARG A 301 12.269 -3.538 4.100 1.00 25.00 H new ATOM 0 HG2 ARG A 301 11.465 -3.730 6.319 1.00 25.00 H new ATOM 0 HG3 ARG A 301 11.186 -5.306 5.606 1.00 25.00 H new ATOM 0 HD2 ARG A 301 12.142 -5.885 7.661 1.00 25.00 H new ATOM 0 HD3 ARG A 301 13.533 -5.934 6.597 1.00 25.00 H new ATOM 0 HE ARG A 301 14.419 -3.982 7.616 1.00 25.00 H new ATOM 0 HH11 ARG A 301 11.225 -4.727 8.998 1.00 25.00 H new ATOM 0 HH12 ARG A 301 11.495 -3.656 10.377 1.00 25.00 H new ATOM 0 HH21 ARG A 301 14.672 -2.683 9.388 1.00 25.00 H new ATOM 0 HH22 ARG A 301 13.384 -2.536 10.589 1.00 25.00 H new ATOM 79 N LYS A 302 11.828 -5.311 1.905 1.00 25.00 N ATOM 80 CA LYS A 302 10.733 -5.801 1.052 1.00 25.00 C ATOM 81 C LYS A 302 11.131 -7.074 0.321 1.00 25.00 C ATOM 82 O LYS A 302 10.339 -7.997 0.232 1.00 25.00 O ATOM 83 CB LYS A 302 10.220 -4.722 0.067 1.00 25.00 C ATOM 84 CG LYS A 302 11.235 -4.199 -0.972 1.00 25.00 C ATOM 85 CD LYS A 302 10.622 -3.160 -1.938 1.00 25.00 C ATOM 86 CE LYS A 302 9.647 -3.802 -2.950 1.00 25.00 C ATOM 87 NZ LYS A 302 9.152 -2.813 -3.988 1.00 25.00 N ATOM 0 H LYS A 302 12.301 -4.473 1.566 1.00 25.00 H new ATOM 0 HA LYS A 302 9.901 -6.039 1.715 1.00 25.00 H new ATOM 0 HB2 LYS A 302 9.363 -5.129 -0.469 1.00 25.00 H new ATOM 0 HB3 LYS A 302 9.859 -3.874 0.648 1.00 25.00 H new ATOM 0 HG2 LYS A 302 12.081 -3.750 -0.452 1.00 25.00 H new ATOM 0 HG3 LYS A 302 11.624 -5.039 -1.548 1.00 25.00 H new ATOM 0 HD2 LYS A 302 10.095 -2.399 -1.362 1.00 25.00 H new ATOM 0 HD3 LYS A 302 11.422 -2.654 -2.479 1.00 25.00 H new ATOM 0 HE2 LYS A 302 10.144 -4.632 -3.452 1.00 25.00 H new ATOM 0 HE3 LYS A 302 8.794 -4.218 -2.414 1.00 25.00 H new ATOM 0 HZ1 LYS A 302 8.502 -3.293 -4.642 1.00 25.00 H new ATOM 0 HZ2 LYS A 302 8.653 -2.033 -3.514 1.00 25.00 H new ATOM 0 HZ3 LYS A 302 9.961 -2.434 -4.520 1.00 25.00 H new HETATM 101 N SEP A 303 12.355 -7.137 -0.175 1.00 25.00 N HETATM 102 CA SEP A 303 12.793 -8.281 -0.970 1.00 25.00 C HETATM 103 CB SEP A 303 14.180 -8.012 -1.525 1.00 25.00 C HETATM 104 OG SEP A 303 14.209 -6.770 -2.210 1.00 25.00 O HETATM 105 C SEP A 303 12.838 -9.571 -0.174 1.00 25.00 C HETATM 106 O SEP A 303 12.584 -10.641 -0.711 1.00 25.00 O HETATM 107 P SEP A 303 14.533 -5.614 -1.156 1.00 25.00 P HETATM 108 O1P SEP A 303 14.565 -4.372 -1.815 1.00 0.00 O HETATM 109 O2P SEP A 303 13.536 -5.591 -0.163 1.00 0.00 O HETATM 110 O3P SEP A 303 15.782 -5.860 -0.559 1.00 0.00 O HETATM 0 HB3 SEP A 303 14.907 -8.003 -0.713 1.00 25.00 H new HETATM 0 HB2 SEP A 303 14.469 -8.815 -2.203 1.00 25.00 H new HETATM 0 HA SEP A 303 12.062 -8.406 -1.769 1.00 25.00 H new HETATM 0 H SEP A 303 12.964 -6.326 -0.070 1.00 25.00 H new ATOM 115 N GLY A 304 13.140 -9.464 1.114 1.00 25.00 N ATOM 116 CA GLY A 304 13.243 -10.642 1.960 1.00 25.00 C ATOM 117 C GLY A 304 11.980 -11.477 2.004 1.00 25.00 C ATOM 118 O GLY A 304 12.055 -12.693 2.150 1.00 25.00 O ATOM 0 H GLY A 304 13.316 -8.580 1.591 1.00 25.00 H new ATOM 0 HA2 GLY A 304 14.065 -11.263 1.604 1.00 25.00 H new ATOM 0 HA3 GLY A 304 13.496 -10.329 2.973 1.00 25.00 H new ATOM 122 N LYS A 305 10.819 -10.851 1.835 1.00 25.00 N ATOM 123 CA LYS A 305 9.559 -11.608 1.838 1.00 25.00 C ATOM 124 C LYS A 305 9.503 -12.514 0.623 1.00 25.00 C ATOM 125 O LYS A 305 9.377 -13.726 0.724 1.00 25.00 O ATOM 126 CB LYS A 305 8.328 -10.694 1.769 1.00 25.00 C ATOM 127 CG LYS A 305 8.051 -9.853 3.006 1.00 25.00 C ATOM 128 CD LYS A 305 6.533 -9.591 3.152 1.00 25.00 C ATOM 129 CE LYS A 305 5.927 -8.845 1.942 1.00 25.00 C ATOM 130 NZ LYS A 305 4.429 -8.681 2.077 1.00 25.00 N ATOM 0 H LYS A 305 10.718 -9.845 1.697 1.00 25.00 H new ATOM 0 HA LYS A 305 9.539 -12.172 2.770 1.00 25.00 H new ATOM 0 HB2 LYS A 305 8.445 -10.024 0.917 1.00 25.00 H new ATOM 0 HB3 LYS A 305 7.452 -11.312 1.571 1.00 25.00 H new ATOM 0 HG2 LYS A 305 8.425 -10.365 3.893 1.00 25.00 H new ATOM 0 HG3 LYS A 305 8.585 -8.905 2.936 1.00 25.00 H new ATOM 0 HD2 LYS A 305 6.017 -10.542 3.280 1.00 25.00 H new ATOM 0 HD3 LYS A 305 6.356 -9.008 4.056 1.00 25.00 H new ATOM 0 HE2 LYS A 305 6.393 -7.864 1.849 1.00 25.00 H new ATOM 0 HE3 LYS A 305 6.152 -9.393 1.027 1.00 25.00 H new ATOM 0 HZ1 LYS A 305 4.059 -8.176 1.247 1.00 25.00 H new ATOM 0 HZ2 LYS A 305 3.982 -9.618 2.141 1.00 25.00 H new ATOM 0 HZ3 LYS A 305 4.216 -8.136 2.937 1.00 25.00 H new ATOM 144 N TYR A 306 9.545 -11.883 -0.533 1.00 25.00 N ATOM 145 CA TYR A 306 9.335 -12.557 -1.800 1.00 25.00 C ATOM 146 C TYR A 306 10.431 -13.549 -2.116 1.00 25.00 C ATOM 147 O TYR A 306 10.180 -14.579 -2.705 1.00 25.00 O ATOM 148 CB TYR A 306 9.234 -11.506 -2.895 1.00 25.00 C ATOM 149 CG TYR A 306 8.275 -10.407 -2.503 1.00 25.00 C ATOM 150 CD1 TYR A 306 6.882 -10.621 -2.536 1.00 25.00 C ATOM 151 CD2 TYR A 306 8.755 -9.158 -2.053 1.00 25.00 C ATOM 152 CE1 TYR A 306 5.979 -9.600 -2.135 1.00 25.00 C ATOM 153 CE2 TYR A 306 7.850 -8.133 -1.658 1.00 25.00 C ATOM 154 CZ TYR A 306 6.472 -8.368 -1.703 1.00 25.00 C ATOM 155 OH TYR A 306 5.598 -7.388 -1.304 1.00 25.00 O ATOM 0 H TYR A 306 9.727 -10.883 -0.621 1.00 25.00 H new ATOM 0 HA TYR A 306 8.411 -13.131 -1.736 1.00 25.00 H new ATOM 0 HB2 TYR A 306 10.219 -11.082 -3.089 1.00 25.00 H new ATOM 0 HB3 TYR A 306 8.899 -11.972 -3.822 1.00 25.00 H new ATOM 0 HD1 TYR A 306 6.496 -11.573 -2.870 1.00 25.00 H new ATOM 0 HD2 TYR A 306 9.819 -8.979 -2.008 1.00 25.00 H new ATOM 0 HE1 TYR A 306 4.914 -9.777 -2.164 1.00 25.00 H new ATOM 0 HE2 TYR A 306 8.226 -7.177 -1.325 1.00 25.00 H new ATOM 0 HH TYR A 306 6.101 -6.592 -1.032 1.00 25.00 H new ATOM 165 N LYS A 307 11.644 -13.274 -1.666 1.00 25.00 N ATOM 166 CA LYS A 307 12.741 -14.202 -1.891 1.00 25.00 C ATOM 167 C LYS A 307 12.534 -15.513 -1.129 1.00 25.00 C ATOM 168 O LYS A 307 12.967 -16.563 -1.573 1.00 25.00 O ATOM 169 CB LYS A 307 14.068 -13.532 -1.522 1.00 25.00 C ATOM 170 CG LYS A 307 15.323 -14.279 -2.034 1.00 25.00 C ATOM 171 CD LYS A 307 15.367 -14.362 -3.570 1.00 25.00 C ATOM 172 CE LYS A 307 16.551 -15.193 -4.061 1.00 25.00 C ATOM 173 NZ LYS A 307 16.508 -15.349 -5.558 1.00 25.00 N ATOM 0 H LYS A 307 11.893 -12.430 -1.151 1.00 25.00 H new ATOM 0 HA LYS A 307 12.768 -14.461 -2.949 1.00 25.00 H new ATOM 0 HB2 LYS A 307 14.074 -12.519 -1.923 1.00 25.00 H new ATOM 0 HB3 LYS A 307 14.128 -13.445 -0.437 1.00 25.00 H new ATOM 0 HG2 LYS A 307 16.218 -13.771 -1.674 1.00 25.00 H new ATOM 0 HG3 LYS A 307 15.339 -15.286 -1.617 1.00 25.00 H new ATOM 0 HD2 LYS A 307 14.439 -14.800 -3.937 1.00 25.00 H new ATOM 0 HD3 LYS A 307 15.431 -13.357 -3.986 1.00 25.00 H new ATOM 0 HE2 LYS A 307 17.485 -14.714 -3.767 1.00 25.00 H new ATOM 0 HE3 LYS A 307 16.534 -16.175 -3.588 1.00 25.00 H new ATOM 0 HZ1 LYS A 307 16.165 -16.301 -5.798 1.00 25.00 H new ATOM 0 HZ2 LYS A 307 15.867 -14.637 -5.963 1.00 25.00 H new ATOM 0 HZ3 LYS A 307 17.463 -15.217 -5.948 1.00 25.00 H new ATOM 187 N LYS A 308 11.823 -15.476 -0.009 1.00 25.00 N ATOM 188 CA LYS A 308 11.448 -16.721 0.666 1.00 25.00 C ATOM 189 C LYS A 308 10.280 -17.396 -0.034 1.00 25.00 C ATOM 190 O LYS A 308 10.207 -18.618 -0.068 1.00 25.00 O ATOM 191 CB LYS A 308 11.116 -16.491 2.145 1.00 25.00 C ATOM 192 CG LYS A 308 12.347 -16.198 3.038 1.00 25.00 C ATOM 193 CD LYS A 308 13.440 -17.307 2.991 1.00 25.00 C ATOM 194 CE LYS A 308 12.918 -18.692 3.416 1.00 25.00 C ATOM 195 NZ LYS A 308 13.995 -19.743 3.327 1.00 25.00 N ATOM 0 H LYS A 308 11.499 -14.622 0.446 1.00 25.00 H new ATOM 0 HA LYS A 308 12.314 -17.381 0.615 1.00 25.00 H new ATOM 0 HB2 LYS A 308 10.419 -15.657 2.223 1.00 25.00 H new ATOM 0 HB3 LYS A 308 10.603 -17.372 2.531 1.00 25.00 H new ATOM 0 HG2 LYS A 308 12.790 -15.251 2.729 1.00 25.00 H new ATOM 0 HG3 LYS A 308 12.014 -16.073 4.068 1.00 25.00 H new ATOM 0 HD2 LYS A 308 13.840 -17.371 1.979 1.00 25.00 H new ATOM 0 HD3 LYS A 308 14.266 -17.022 3.642 1.00 25.00 H new ATOM 0 HE2 LYS A 308 12.542 -18.642 4.438 1.00 25.00 H new ATOM 0 HE3 LYS A 308 12.079 -18.976 2.781 1.00 25.00 H new ATOM 0 HZ1 LYS A 308 13.608 -20.663 3.621 1.00 25.00 H new ATOM 0 HZ2 LYS A 308 14.336 -19.808 2.347 1.00 25.00 H new ATOM 0 HZ3 LYS A 308 14.785 -19.484 3.952 1.00 25.00 H new ATOM 209 N VAL A 309 9.381 -16.608 -0.598 1.00 25.00 N ATOM 210 CA VAL A 309 8.228 -17.150 -1.321 1.00 25.00 C ATOM 211 C VAL A 309 8.683 -17.825 -2.604 1.00 25.00 C ATOM 212 O VAL A 309 8.148 -18.837 -2.971 1.00 25.00 O ATOM 213 CB VAL A 309 7.176 -16.054 -1.614 1.00 25.00 C ATOM 214 CG1 VAL A 309 6.047 -16.578 -2.501 1.00 25.00 C ATOM 215 CG2 VAL A 309 6.598 -15.576 -0.307 1.00 25.00 C ATOM 0 H VAL A 309 9.421 -15.589 -0.573 1.00 25.00 H new ATOM 0 HA VAL A 309 7.750 -17.896 -0.686 1.00 25.00 H new ATOM 0 HB VAL A 309 7.668 -15.238 -2.144 1.00 25.00 H new ATOM 0 HG11 VAL A 309 5.328 -15.780 -2.685 1.00 25.00 H new ATOM 0 HG12 VAL A 309 6.459 -16.920 -3.450 1.00 25.00 H new ATOM 0 HG13 VAL A 309 5.547 -17.408 -2.002 1.00 25.00 H new ATOM 0 HG21 VAL A 309 5.854 -14.803 -0.499 1.00 25.00 H new ATOM 0 HG22 VAL A 309 6.127 -16.412 0.210 1.00 25.00 H new ATOM 0 HG23 VAL A 309 7.394 -15.167 0.315 1.00 25.00 H new ATOM 225 N GLU A 310 9.757 -17.339 -3.200 1.00 25.00 N ATOM 226 CA GLU A 310 10.367 -17.978 -4.372 1.00 25.00 C ATOM 227 C GLU A 310 10.639 -19.471 -4.118 1.00 25.00 C ATOM 228 O GLU A 310 10.520 -20.301 -5.009 1.00 25.00 O ATOM 229 CB GLU A 310 11.680 -17.246 -4.669 1.00 25.00 C ATOM 230 CG GLU A 310 12.424 -17.686 -5.911 1.00 25.00 C ATOM 231 CD GLU A 310 13.753 -16.957 -6.029 1.00 25.00 C ATOM 232 OE1 GLU A 310 13.750 -15.717 -6.209 1.00 25.00 O ATOM 233 OE2 GLU A 310 14.813 -17.592 -5.835 1.00 25.00 O ATOM 0 H GLU A 310 10.236 -16.493 -2.893 1.00 25.00 H new ATOM 0 HA GLU A 310 9.686 -17.915 -5.221 1.00 25.00 H new ATOM 0 HB2 GLU A 310 11.466 -16.181 -4.757 1.00 25.00 H new ATOM 0 HB3 GLU A 310 12.342 -17.368 -3.812 1.00 25.00 H new ATOM 0 HG2 GLU A 310 12.596 -18.762 -5.876 1.00 25.00 H new ATOM 0 HG3 GLU A 310 11.816 -17.489 -6.794 1.00 25.00 H new ATOM 240 N ILE A 311 10.962 -19.803 -2.876 1.00 25.00 N ATOM 241 CA ILE A 311 11.245 -21.184 -2.493 1.00 25.00 C ATOM 242 C ILE A 311 9.950 -21.920 -2.114 1.00 25.00 C ATOM 243 O ILE A 311 9.853 -23.135 -2.241 1.00 25.00 O ATOM 244 CB ILE A 311 12.255 -21.216 -1.298 1.00 25.00 C ATOM 245 CG1 ILE A 311 13.508 -20.373 -1.635 1.00 25.00 C ATOM 246 CG2 ILE A 311 12.663 -22.670 -0.938 1.00 25.00 C ATOM 247 CD1 ILE A 311 14.325 -20.833 -2.876 1.00 25.00 C ATOM 0 H ILE A 311 11.036 -19.133 -2.111 1.00 25.00 H new ATOM 0 HA ILE A 311 11.691 -21.693 -3.347 1.00 25.00 H new ATOM 0 HB ILE A 311 11.759 -20.785 -0.428 1.00 25.00 H new ATOM 0 HG12 ILE A 311 13.195 -19.341 -1.793 1.00 25.00 H new ATOM 0 HG13 ILE A 311 14.168 -20.377 -0.768 1.00 25.00 H new ATOM 0 HG21 ILE A 311 13.365 -22.655 -0.104 1.00 25.00 H new ATOM 0 HG22 ILE A 311 11.776 -23.237 -0.656 1.00 25.00 H new ATOM 0 HG23 ILE A 311 13.135 -23.140 -1.801 1.00 25.00 H new ATOM 0 HD11 ILE A 311 15.179 -20.170 -3.016 1.00 25.00 H new ATOM 0 HD12 ILE A 311 14.679 -21.852 -2.721 1.00 25.00 H new ATOM 0 HD13 ILE A 311 13.691 -20.800 -3.762 1.00 25.00 H new ATOM 259 N LYS A 312 8.955 -21.183 -1.636 1.00 25.00 N ATOM 260 CA LYS A 312 7.696 -21.781 -1.204 1.00 25.00 C ATOM 261 C LYS A 312 6.772 -22.081 -2.353 1.00 25.00 C ATOM 262 O LYS A 312 6.174 -23.140 -2.374 1.00 25.00 O ATOM 263 CB LYS A 312 6.974 -20.845 -0.267 1.00 25.00 C ATOM 264 CG LYS A 312 7.543 -20.842 1.127 1.00 25.00 C ATOM 265 CD LYS A 312 6.603 -20.127 2.059 1.00 25.00 C ATOM 266 CE LYS A 312 5.597 -21.101 2.749 1.00 25.00 C ATOM 267 NZ LYS A 312 4.605 -21.794 1.812 1.00 25.00 N ATOM 0 H LYS A 312 8.995 -20.169 -1.537 1.00 25.00 H new ATOM 0 HA LYS A 312 7.955 -22.717 -0.710 1.00 25.00 H new ATOM 0 HB2 LYS A 312 7.016 -19.834 -0.671 1.00 25.00 H new ATOM 0 HB3 LYS A 312 5.922 -21.127 -0.222 1.00 25.00 H new ATOM 0 HG2 LYS A 312 7.700 -21.865 1.468 1.00 25.00 H new ATOM 0 HG3 LYS A 312 8.517 -20.352 1.131 1.00 25.00 H new ATOM 0 HD2 LYS A 312 7.180 -19.604 2.822 1.00 25.00 H new ATOM 0 HD3 LYS A 312 6.049 -19.370 1.503 1.00 25.00 H new ATOM 0 HE2 LYS A 312 6.164 -21.866 3.280 1.00 25.00 H new ATOM 0 HE3 LYS A 312 5.034 -20.544 3.498 1.00 25.00 H new ATOM 0 HZ1 LYS A 312 3.879 -22.282 2.374 1.00 25.00 H new ATOM 0 HZ2 LYS A 312 4.151 -21.085 1.201 1.00 25.00 H new ATOM 0 HZ3 LYS A 312 5.110 -22.487 1.223 1.00 25.00 H new ATOM 281 N GLU A 313 6.679 -21.161 -3.300 1.00 25.00 N ATOM 282 CA GLU A 313 5.864 -21.373 -4.497 1.00 25.00 C ATOM 283 C GLU A 313 6.336 -22.669 -5.173 1.00 25.00 C ATOM 284 O GLU A 313 5.566 -23.557 -5.511 1.00 25.00 O ATOM 285 CB GLU A 313 6.056 -20.232 -5.495 1.00 25.00 C ATOM 286 CG GLU A 313 5.524 -18.905 -5.044 1.00 25.00 C ATOM 287 CD GLU A 313 4.064 -18.940 -4.629 1.00 25.00 C ATOM 288 OE1 GLU A 313 3.194 -19.098 -5.500 1.00 25.00 O ATOM 289 OE2 GLU A 313 3.794 -18.747 -3.418 1.00 25.00 O ATOM 0 H GLU A 313 7.155 -20.260 -3.268 1.00 25.00 H new ATOM 0 HA GLU A 313 4.815 -21.424 -4.205 1.00 25.00 H new ATOM 0 HB2 GLU A 313 7.120 -20.128 -5.706 1.00 25.00 H new ATOM 0 HB3 GLU A 313 5.570 -20.503 -6.432 1.00 25.00 H new ATOM 0 HG2 GLU A 313 6.122 -18.550 -4.205 1.00 25.00 H new ATOM 0 HG3 GLU A 313 5.646 -18.182 -5.851 1.00 25.00 H new ATOM 296 N LEU A 314 7.652 -22.753 -5.321 1.00 25.00 N ATOM 297 CA LEU A 314 8.325 -23.891 -5.943 1.00 25.00 C ATOM 298 C LEU A 314 8.196 -25.167 -5.107 1.00 25.00 C ATOM 299 O LEU A 314 8.319 -26.279 -5.616 1.00 25.00 O ATOM 300 CB LEU A 314 9.806 -23.519 -6.100 1.00 25.00 C ATOM 301 CG LEU A 314 10.754 -24.503 -6.806 1.00 25.00 C ATOM 302 CD1 LEU A 314 10.290 -24.839 -8.218 1.00 25.00 C ATOM 303 CD2 LEU A 314 12.153 -23.878 -6.851 1.00 25.00 C ATOM 0 H LEU A 314 8.293 -22.023 -5.009 1.00 25.00 H new ATOM 0 HA LEU A 314 7.860 -24.099 -6.906 1.00 25.00 H new ATOM 0 HB2 LEU A 314 9.852 -22.574 -6.641 1.00 25.00 H new ATOM 0 HB3 LEU A 314 10.206 -23.336 -5.103 1.00 25.00 H new ATOM 0 HG LEU A 314 10.763 -25.437 -6.245 1.00 25.00 H new ATOM 0 HD11 LEU A 314 10.992 -25.537 -8.675 1.00 25.00 H new ATOM 0 HD12 LEU A 314 9.300 -25.294 -8.177 1.00 25.00 H new ATOM 0 HD13 LEU A 314 10.246 -23.927 -8.813 1.00 25.00 H new ATOM 0 HD21 LEU A 314 12.841 -24.561 -7.349 1.00 25.00 H new ATOM 0 HD22 LEU A 314 12.114 -22.938 -7.401 1.00 25.00 H new ATOM 0 HD23 LEU A 314 12.500 -23.690 -5.835 1.00 25.00 H new ATOM 315 N GLY A 315 7.979 -24.996 -3.813 1.00 25.00 N ATOM 316 CA GLY A 315 7.904 -26.121 -2.902 1.00 25.00 C ATOM 317 C GLY A 315 6.673 -26.985 -3.081 1.00 25.00 C ATOM 318 O GLY A 315 6.717 -28.170 -2.778 1.00 25.00 O ATOM 0 H GLY A 315 7.852 -24.085 -3.371 1.00 25.00 H new ATOM 0 HA2 GLY A 315 8.791 -26.741 -3.034 1.00 25.00 H new ATOM 0 HA3 GLY A 315 7.926 -25.747 -1.878 1.00 25.00 H new ATOM 322 N GLU A 316 5.574 -26.415 -3.556 1.00 25.00 N ATOM 323 CA GLU A 316 4.335 -27.188 -3.713 1.00 25.00 C ATOM 324 C GLU A 316 4.479 -28.181 -4.858 1.00 25.00 C ATOM 325 O GLU A 316 3.912 -29.270 -4.840 1.00 25.00 O ATOM 326 CB GLU A 316 3.147 -26.262 -4.000 1.00 25.00 C ATOM 327 CG GLU A 316 3.118 -25.012 -3.126 1.00 25.00 C ATOM 328 CD GLU A 316 1.713 -24.629 -2.670 1.00 25.00 C ATOM 329 OE1 GLU A 316 0.746 -24.798 -3.444 1.00 25.00 O ATOM 330 OE2 GLU A 316 1.582 -24.179 -1.503 1.00 25.00 O ATOM 0 H GLU A 316 5.507 -25.437 -3.837 1.00 25.00 H new ATOM 0 HA GLU A 316 4.152 -27.723 -2.781 1.00 25.00 H new ATOM 0 HB2 GLU A 316 3.177 -25.962 -5.047 1.00 25.00 H new ATOM 0 HB3 GLU A 316 2.221 -26.818 -3.854 1.00 25.00 H new ATOM 0 HG2 GLU A 316 3.746 -25.175 -2.250 1.00 25.00 H new ATOM 0 HG3 GLU A 316 3.553 -24.180 -3.679 1.00 25.00 H new ATOM 337 N LEU A 317 5.265 -27.777 -5.844 1.00 25.00 N ATOM 338 CA LEU A 317 5.469 -28.543 -7.075 1.00 25.00 C ATOM 339 C LEU A 317 6.251 -29.829 -6.834 1.00 25.00 C ATOM 340 O LEU A 317 6.272 -30.732 -7.658 1.00 25.00 O ATOM 341 CB LEU A 317 6.206 -27.684 -8.114 1.00 25.00 C ATOM 342 CG LEU A 317 5.722 -26.234 -8.323 1.00 25.00 C ATOM 343 CD1 LEU A 317 6.442 -25.642 -9.535 1.00 25.00 C ATOM 344 CD2 LEU A 317 4.212 -26.111 -8.522 1.00 25.00 C ATOM 0 H LEU A 317 5.786 -26.901 -5.817 1.00 25.00 H new ATOM 0 HA LEU A 317 4.483 -28.819 -7.448 1.00 25.00 H new ATOM 0 HB2 LEU A 317 7.259 -27.648 -7.833 1.00 25.00 H new ATOM 0 HB3 LEU A 317 6.149 -28.198 -9.074 1.00 25.00 H new ATOM 0 HG LEU A 317 5.958 -25.687 -7.410 1.00 25.00 H new ATOM 0 HD11 LEU A 317 6.107 -24.617 -9.692 1.00 25.00 H new ATOM 0 HD12 LEU A 317 7.518 -25.650 -9.359 1.00 25.00 H new ATOM 0 HD13 LEU A 317 6.215 -26.237 -10.420 1.00 25.00 H new ATOM 0 HD21 LEU A 317 3.948 -25.063 -8.662 1.00 25.00 H new ATOM 0 HD22 LEU A 317 3.913 -26.682 -9.401 1.00 25.00 H new ATOM 0 HD23 LEU A 317 3.696 -26.501 -7.644 1.00 25.00 H new ATOM 356 N ARG A 318 6.971 -29.852 -5.723 1.00 25.00 N ATOM 357 CA ARG A 318 7.862 -30.963 -5.357 1.00 25.00 C ATOM 358 C ARG A 318 7.201 -32.323 -5.205 1.00 25.00 C ATOM 359 O ARG A 318 7.896 -33.322 -5.112 1.00 25.00 O ATOM 360 CB ARG A 318 8.679 -30.613 -4.109 1.00 25.00 C ATOM 361 CG ARG A 318 9.612 -29.417 -4.326 1.00 25.00 C ATOM 362 CD ARG A 318 10.660 -29.727 -5.397 1.00 25.00 C ATOM 363 NE ARG A 318 11.460 -28.552 -5.766 1.00 25.00 N ATOM 364 CZ ARG A 318 12.314 -28.513 -6.783 1.00 25.00 C ATOM 365 NH1 ARG A 318 12.529 -29.550 -7.557 1.00 25.00 N ATOM 366 NH2 ARG A 318 12.962 -27.410 -7.027 1.00 25.00 N ATOM 0 H ARG A 318 6.959 -29.097 -5.038 1.00 25.00 H new ATOM 0 HA ARG A 318 8.519 -31.078 -6.219 1.00 25.00 H new ATOM 0 HB2 ARG A 318 8.000 -30.393 -3.285 1.00 25.00 H new ATOM 0 HB3 ARG A 318 9.270 -31.480 -3.812 1.00 25.00 H new ATOM 0 HG2 ARG A 318 9.029 -28.546 -4.624 1.00 25.00 H new ATOM 0 HG3 ARG A 318 10.108 -29.163 -3.389 1.00 25.00 H new ATOM 0 HD2 ARG A 318 11.323 -30.513 -5.034 1.00 25.00 H new ATOM 0 HD3 ARG A 318 10.162 -30.115 -6.285 1.00 25.00 H new ATOM 0 HE ARG A 318 11.353 -27.708 -5.203 1.00 25.00 H new ATOM 0 HH11 ARG A 318 12.032 -30.425 -7.387 1.00 25.00 H new ATOM 0 HH12 ARG A 318 13.193 -29.482 -8.329 1.00 25.00 H new ATOM 0 HH21 ARG A 318 12.811 -26.589 -6.440 1.00 25.00 H new ATOM 0 HH22 ARG A 318 13.621 -27.367 -7.805 1.00 25.00 H new ATOM 380 N LYS A 319 5.880 -32.364 -5.117 1.00 25.00 N ATOM 381 CA LYS A 319 5.171 -33.647 -5.066 1.00 25.00 C ATOM 382 C LYS A 319 5.379 -34.393 -6.390 1.00 25.00 C ATOM 383 O LYS A 319 5.342 -35.620 -6.412 1.00 25.00 O ATOM 384 CB LYS A 319 3.684 -33.419 -4.837 1.00 25.00 C ATOM 385 CG LYS A 319 3.352 -32.698 -3.533 1.00 25.00 C ATOM 386 CD LYS A 319 1.976 -32.055 -3.613 1.00 25.00 C ATOM 387 CE LYS A 319 0.866 -33.094 -3.718 1.00 25.00 C ATOM 388 NZ LYS A 319 -0.446 -32.411 -3.914 1.00 25.00 N ATOM 0 H LYS A 319 5.279 -31.541 -5.079 1.00 25.00 H new ATOM 0 HA LYS A 319 5.566 -34.241 -4.242 1.00 25.00 H new ATOM 0 HB2 LYS A 319 3.285 -32.841 -5.670 1.00 25.00 H new ATOM 0 HB3 LYS A 319 3.175 -34.383 -4.845 1.00 25.00 H new ATOM 0 HG2 LYS A 319 3.382 -33.404 -2.703 1.00 25.00 H new ATOM 0 HG3 LYS A 319 4.104 -31.936 -3.331 1.00 25.00 H new ATOM 0 HD2 LYS A 319 1.812 -31.438 -2.730 1.00 25.00 H new ATOM 0 HD3 LYS A 319 1.935 -31.392 -4.477 1.00 25.00 H new ATOM 0 HE2 LYS A 319 1.064 -33.768 -4.551 1.00 25.00 H new ATOM 0 HE3 LYS A 319 0.838 -33.703 -2.815 1.00 25.00 H new ATOM 0 HZ1 LYS A 319 -1.201 -33.123 -3.985 1.00 25.00 H new ATOM 0 HZ2 LYS A 319 -0.636 -31.785 -3.105 1.00 25.00 H new ATOM 0 HZ3 LYS A 319 -0.417 -31.848 -4.788 1.00 25.00 H new ATOM 402 N GLU A 320 5.664 -33.618 -7.439 1.00 25.00 N ATOM 403 CA GLU A 320 6.028 -34.092 -8.786 1.00 25.00 C ATOM 404 C GLU A 320 4.930 -34.869 -9.552 1.00 25.00 C ATOM 405 O GLU A 320 4.025 -35.458 -8.958 1.00 25.00 O ATOM 406 CB GLU A 320 7.352 -34.893 -8.734 1.00 25.00 C ATOM 407 CG GLU A 320 8.579 -33.999 -8.533 1.00 25.00 C ATOM 408 CD GLU A 320 9.901 -34.752 -8.672 1.00 25.00 C ATOM 409 OE1 GLU A 320 10.055 -35.842 -8.077 1.00 25.00 O ATOM 410 OE2 GLU A 320 10.808 -34.227 -9.363 1.00 25.00 O ATOM 0 H GLU A 320 5.648 -32.600 -7.376 1.00 25.00 H new ATOM 0 HA GLU A 320 6.160 -33.184 -9.375 1.00 25.00 H new ATOM 0 HB2 GLU A 320 7.300 -35.619 -7.923 1.00 25.00 H new ATOM 0 HB3 GLU A 320 7.467 -35.457 -9.660 1.00 25.00 H new ATOM 0 HG2 GLU A 320 8.552 -33.187 -9.260 1.00 25.00 H new ATOM 0 HG3 GLU A 320 8.530 -33.543 -7.544 1.00 25.00 H new ATOM 417 N PRO A 321 5.001 -34.887 -10.906 1.00 25.00 N ATOM 418 CA PRO A 321 5.986 -34.298 -11.834 1.00 25.00 C ATOM 419 C PRO A 321 5.955 -32.765 -11.998 1.00 25.00 C ATOM 420 O PRO A 321 6.903 -32.092 -11.628 1.00 25.00 O ATOM 421 CB PRO A 321 5.675 -35.012 -13.154 1.00 25.00 C ATOM 422 CG PRO A 321 4.223 -35.332 -13.078 1.00 25.00 C ATOM 423 CD PRO A 321 3.960 -35.646 -11.629 1.00 25.00 C ATOM 0 HA PRO A 321 6.995 -34.444 -11.450 1.00 25.00 H new ATOM 0 HB2 PRO A 321 5.896 -34.375 -14.010 1.00 25.00 H new ATOM 0 HB3 PRO A 321 6.274 -35.916 -13.266 1.00 25.00 H new ATOM 0 HG2 PRO A 321 3.617 -34.491 -13.414 1.00 25.00 H new ATOM 0 HG3 PRO A 321 3.973 -36.180 -13.716 1.00 25.00 H new ATOM 0 HD2 PRO A 321 2.959 -35.337 -11.329 1.00 25.00 H new ATOM 0 HD3 PRO A 321 4.036 -36.715 -11.432 1.00 25.00 H new ATOM 431 N SER A 322 4.910 -32.224 -12.609 1.00 25.00 N ATOM 432 CA SER A 322 4.818 -30.781 -12.852 1.00 25.00 C ATOM 433 C SER A 322 4.310 -30.025 -11.631 1.00 25.00 C ATOM 434 O SER A 322 4.472 -28.810 -11.526 1.00 25.00 O ATOM 435 CB SER A 322 3.874 -30.527 -14.022 1.00 25.00 C ATOM 436 OG SER A 322 2.598 -31.093 -13.765 1.00 25.00 O ATOM 0 H SER A 322 4.110 -32.759 -12.948 1.00 25.00 H new ATOM 0 HA SER A 322 5.821 -30.419 -13.077 1.00 25.00 H new ATOM 0 HB2 SER A 322 3.775 -29.455 -14.191 1.00 25.00 H new ATOM 0 HB3 SER A 322 4.291 -30.956 -14.933 1.00 25.00 H new ATOM 0 HG SER A 322 2.004 -30.919 -14.525 1.00 25.00 H new ATOM 442 N LEU A 323 3.625 -30.754 -10.761 1.00 25.00 N ATOM 443 CA LEU A 323 2.990 -30.223 -9.572 1.00 25.00 C ATOM 444 C LEU A 323 2.820 -31.452 -8.710 1.00 25.00 C ATOM 445 O LEU A 323 2.560 -32.502 -9.336 1.00 25.00 O ATOM 446 CB LEU A 323 1.623 -29.615 -9.920 1.00 25.00 C ATOM 447 CG LEU A 323 0.701 -29.319 -8.729 1.00 25.00 C ATOM 448 CD1 LEU A 323 1.301 -28.306 -7.762 1.00 25.00 C ATOM 449 CD2 LEU A 323 -0.634 -28.802 -9.256 1.00 25.00 C ATOM 450 OXT LEU A 323 2.956 -31.381 -7.477 1.00 25.00 O ATOM 0 H LEU A 323 3.494 -31.760 -10.870 1.00 25.00 H new ATOM 0 HA LEU A 323 3.561 -29.430 -9.090 1.00 25.00 H new ATOM 0 HB2 LEU A 323 1.788 -28.687 -10.467 1.00 25.00 H new ATOM 0 HB3 LEU A 323 1.105 -30.296 -10.596 1.00 25.00 H new ATOM 0 HG LEU A 323 0.565 -30.246 -8.173 1.00 25.00 H new ATOM 0 HD11 LEU A 323 0.607 -28.134 -6.939 1.00 25.00 H new ATOM 0 HD12 LEU A 323 2.242 -28.691 -7.369 1.00 25.00 H new ATOM 0 HD13 LEU A 323 1.483 -27.367 -8.285 1.00 25.00 H new ATOM 0 HD21 LEU A 323 -1.298 -28.588 -8.418 1.00 25.00 H new ATOM 0 HD22 LEU A 323 -0.470 -27.890 -9.831 1.00 25.00 H new ATOM 0 HD23 LEU A 323 -1.090 -29.557 -9.896 1.00 25.00 H new TER 462 LEU A 323