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 Set 1.1: A 307 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0287) USER MOD Set 1.2: A 322 SER OG : rot 180:sc= 0 USER MOD Single : A 298 THR OG1 : rot -29:sc= 0.0432 USER MOD Single : A 299 ASN : amide:sc= -0.0774 K(o=-0.077,f=-2.8!) 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 308 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 312 LYS NZ :NH3+ 174:sc= 0.63 (180deg=0.544) USER MOD Single : A 319 LYS NZ :NH3+ -157:sc= -0.26 (180deg=-0.811!) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 298 13.640 -9.869 11.364 1.00 25.00 N ATOM 2 CA THR A 298 13.295 -10.908 12.373 1.00 25.00 C ATOM 3 C THR A 298 14.107 -10.712 13.642 1.00 25.00 C ATOM 4 O THR A 298 15.039 -9.920 13.668 1.00 25.00 O ATOM 5 CB THR A 298 13.585 -12.314 11.814 1.00 25.00 C ATOM 6 OG1 THR A 298 14.985 -12.441 11.556 1.00 25.00 O ATOM 7 CG2 THR A 298 12.828 -12.575 10.519 1.00 25.00 C ATOM 0 HA THR A 298 12.233 -10.813 12.601 1.00 25.00 H new ATOM 0 HB THR A 298 13.258 -13.040 12.558 1.00 25.00 H new ATOM 0 HG1 THR A 298 15.359 -11.562 11.338 1.00 25.00 H new ATOM 0 HG21 THR A 298 13.060 -13.577 10.158 1.00 25.00 H new ATOM 0 HG22 THR A 298 11.756 -12.494 10.701 1.00 25.00 H new ATOM 0 HG23 THR A 298 13.125 -11.841 9.770 1.00 25.00 H new ATOM 17 N ASN A 299 13.777 -11.440 14.704 1.00 25.00 N ATOM 18 CA ASN A 299 14.486 -11.300 15.985 1.00 25.00 C ATOM 19 C ASN A 299 15.976 -11.635 15.890 1.00 25.00 C ATOM 20 O ASN A 299 16.795 -11.063 16.597 1.00 25.00 O ATOM 21 CB ASN A 299 13.816 -12.165 17.072 1.00 25.00 C ATOM 22 CG ASN A 299 14.002 -13.654 16.839 1.00 25.00 C ATOM 23 OD1 ASN A 299 13.963 -14.127 15.710 1.00 25.00 O ATOM 24 ND2 ASN A 299 14.201 -14.388 17.897 1.00 25.00 N ATOM 0 H ASN A 299 13.027 -12.132 14.710 1.00 25.00 H new ATOM 0 HA ASN A 299 14.417 -10.247 16.260 1.00 25.00 H new ATOM 0 HB2 ASN A 299 14.229 -11.900 18.046 1.00 25.00 H new ATOM 0 HB3 ASN A 299 12.750 -11.938 17.105 1.00 25.00 H new ATOM 0 HD21 ASN A 299 14.331 -15.395 17.802 1.00 25.00 H new ATOM 0 HD22 ASN A 299 14.227 -13.955 18.820 1.00 25.00 H new ATOM 31 N ARG A 300 16.320 -12.547 14.996 1.00 25.00 N ATOM 32 CA ARG A 300 17.720 -12.949 14.780 1.00 25.00 C ATOM 33 C ARG A 300 18.568 -11.782 14.275 1.00 25.00 C ATOM 34 O ARG A 300 19.765 -11.735 14.511 1.00 25.00 O ATOM 35 CB ARG A 300 17.787 -14.092 13.754 1.00 25.00 C ATOM 36 CG ARG A 300 17.190 -15.428 14.236 1.00 25.00 C ATOM 37 CD ARG A 300 18.099 -16.162 15.235 1.00 25.00 C ATOM 38 NE ARG A 300 19.353 -16.624 14.609 1.00 25.00 N ATOM 39 CZ ARG A 300 20.294 -17.346 15.214 1.00 25.00 C ATOM 40 NH1 ARG A 300 20.194 -17.726 16.464 1.00 25.00 N ATOM 41 NH2 ARG A 300 21.355 -17.698 14.540 1.00 25.00 N ATOM 0 H ARG A 300 15.651 -13.032 14.399 1.00 25.00 H new ATOM 0 HA ARG A 300 18.117 -13.279 15.740 1.00 25.00 H new ATOM 0 HB2 ARG A 300 17.263 -13.781 12.850 1.00 25.00 H new ATOM 0 HB3 ARG A 300 18.829 -14.254 13.479 1.00 25.00 H new ATOM 0 HG2 ARG A 300 16.223 -15.241 14.702 1.00 25.00 H new ATOM 0 HG3 ARG A 300 17.010 -16.072 13.375 1.00 25.00 H new ATOM 0 HD2 ARG A 300 18.333 -15.498 16.067 1.00 25.00 H new ATOM 0 HD3 ARG A 300 17.565 -17.017 15.650 1.00 25.00 H new ATOM 0 HE ARG A 300 19.512 -16.370 13.634 1.00 25.00 H new ATOM 0 HH11 ARG A 300 19.372 -17.469 17.011 1.00 25.00 H new ATOM 0 HH12 ARG A 300 20.938 -18.279 16.890 1.00 25.00 H new ATOM 0 HH21 ARG A 300 21.455 -17.420 13.564 1.00 25.00 H new ATOM 0 HH22 ARG A 300 22.085 -18.251 14.990 1.00 25.00 H new ATOM 55 N ARG A 301 17.929 -10.844 13.588 1.00 25.00 N ATOM 56 CA ARG A 301 18.607 -9.676 13.017 1.00 25.00 C ATOM 57 C ARG A 301 18.690 -8.521 14.013 1.00 25.00 C ATOM 58 O ARG A 301 19.217 -7.466 13.694 1.00 25.00 O ATOM 59 CB ARG A 301 17.833 -9.225 11.772 1.00 25.00 C ATOM 60 CG ARG A 301 18.642 -8.409 10.756 1.00 25.00 C ATOM 61 CD ARG A 301 18.226 -8.745 9.321 1.00 25.00 C ATOM 62 NE ARG A 301 18.711 -7.746 8.350 1.00 25.00 N ATOM 63 CZ ARG A 301 17.998 -6.727 7.873 1.00 25.00 C ATOM 64 NH1 ARG A 301 16.764 -6.497 8.235 1.00 25.00 N ATOM 65 NH2 ARG A 301 18.549 -5.916 7.012 1.00 25.00 N ATOM 0 H ARG A 301 16.925 -10.867 13.408 1.00 25.00 H new ATOM 0 HA ARG A 301 19.628 -9.960 12.760 1.00 25.00 H new ATOM 0 HB2 ARG A 301 17.437 -10.108 11.271 1.00 25.00 H new ATOM 0 HB3 ARG A 301 16.978 -8.630 12.092 1.00 25.00 H new ATOM 0 HG2 ARG A 301 18.495 -7.345 10.941 1.00 25.00 H new ATOM 0 HG3 ARG A 301 19.705 -8.612 10.886 1.00 25.00 H new ATOM 0 HD2 ARG A 301 18.614 -9.728 9.053 1.00 25.00 H new ATOM 0 HD3 ARG A 301 17.139 -8.806 9.265 1.00 25.00 H new ATOM 0 HE ARG A 301 19.670 -7.843 8.017 1.00 25.00 H new ATOM 0 HH11 ARG A 301 16.308 -7.111 8.910 1.00 25.00 H new ATOM 0 HH12 ARG A 301 16.257 -5.704 7.843 1.00 25.00 H new ATOM 0 HH21 ARG A 301 19.513 -6.067 6.713 1.00 25.00 H new ATOM 0 HH22 ARG A 301 18.016 -5.131 6.637 1.00 25.00 H new ATOM 79 N LYS A 302 18.148 -8.739 15.213 1.00 25.00 N ATOM 80 CA LYS A 302 18.079 -7.714 16.276 1.00 25.00 C ATOM 81 C LYS A 302 17.280 -6.514 15.758 1.00 25.00 C ATOM 82 O LYS A 302 17.533 -5.364 16.138 1.00 25.00 O ATOM 83 CB LYS A 302 19.483 -7.290 16.749 1.00 25.00 C ATOM 84 CG LYS A 302 20.355 -8.462 17.204 1.00 25.00 C ATOM 85 CD LYS A 302 21.742 -7.985 17.617 1.00 25.00 C ATOM 86 CE LYS A 302 22.638 -9.171 17.974 1.00 25.00 C ATOM 87 NZ LYS A 302 24.023 -8.725 18.365 1.00 25.00 N ATOM 0 H LYS A 302 17.740 -9.634 15.484 1.00 25.00 H new ATOM 0 HA LYS A 302 17.574 -8.137 17.145 1.00 25.00 H new ATOM 0 HB2 LYS A 302 19.988 -6.766 15.938 1.00 25.00 H new ATOM 0 HB3 LYS A 302 19.382 -6.582 17.572 1.00 25.00 H new ATOM 0 HG2 LYS A 302 19.878 -8.971 18.041 1.00 25.00 H new ATOM 0 HG3 LYS A 302 20.442 -9.189 16.397 1.00 25.00 H new ATOM 0 HD2 LYS A 302 22.192 -7.414 16.805 1.00 25.00 H new ATOM 0 HD3 LYS A 302 21.661 -7.314 18.472 1.00 25.00 H new ATOM 0 HE2 LYS A 302 22.191 -9.731 18.795 1.00 25.00 H new ATOM 0 HE3 LYS A 302 22.701 -9.849 17.123 1.00 25.00 H new ATOM 0 HZ1 LYS A 302 24.602 -9.556 18.600 1.00 25.00 H new ATOM 0 HZ2 LYS A 302 24.459 -8.212 17.572 1.00 25.00 H new ATOM 0 HZ3 LYS A 302 23.965 -8.098 19.193 1.00 25.00 H new HETATM 101 N SEP A 303 16.327 -6.835 14.878 1.00 25.00 N HETATM 102 CA SEP A 303 15.723 -5.894 13.902 1.00 25.00 C HETATM 103 CB SEP A 303 14.850 -6.695 12.954 1.00 25.00 C HETATM 104 OG SEP A 303 14.750 -6.008 11.744 1.00 25.00 O HETATM 105 C SEP A 303 14.894 -4.769 14.554 1.00 25.00 C HETATM 106 O SEP A 303 14.695 -4.748 15.777 1.00 25.00 O HETATM 107 P SEP A 303 14.195 -6.743 10.456 1.00 25.00 P HETATM 108 O1P SEP A 303 14.175 -5.687 9.440 1.00 25.00 O HETATM 109 O2P SEP A 303 15.184 -7.816 10.210 1.00 25.00 O HETATM 110 O3P SEP A 303 12.872 -7.242 10.874 1.00 25.00 O HETATM 0 HB3 SEP A 303 15.278 -7.684 12.792 1.00 25.00 H new HETATM 0 HB2 SEP A 303 13.861 -6.843 13.387 1.00 25.00 H new HETATM 0 HA SEP A 303 16.537 -5.395 13.376 1.00 25.00 H new HETATM 0 H SEP A 303 16.117 -7.832 14.822 1.00 25.00 H new ATOM 115 N GLY A 304 14.422 -3.840 13.717 1.00 25.00 N ATOM 116 CA GLY A 304 13.612 -2.710 14.164 1.00 25.00 C ATOM 117 C GLY A 304 14.518 -1.635 14.709 1.00 25.00 C ATOM 118 O GLY A 304 14.723 -0.603 14.072 1.00 25.00 O ATOM 0 H GLY A 304 14.592 -3.853 12.711 1.00 25.00 H new ATOM 0 HA2 GLY A 304 13.022 -2.319 13.335 1.00 25.00 H new ATOM 0 HA3 GLY A 304 12.908 -3.033 14.931 1.00 25.00 H new ATOM 122 N LYS A 305 15.101 -1.880 15.874 1.00 25.00 N ATOM 123 CA LYS A 305 16.064 -0.941 16.442 1.00 25.00 C ATOM 124 C LYS A 305 17.286 -0.961 15.527 1.00 25.00 C ATOM 125 O LYS A 305 17.869 0.076 15.243 1.00 25.00 O ATOM 126 CB LYS A 305 16.405 -1.279 17.907 1.00 25.00 C ATOM 127 CG LYS A 305 17.015 -2.671 18.154 1.00 25.00 C ATOM 128 CD LYS A 305 17.045 -3.035 19.647 1.00 25.00 C ATOM 129 CE LYS A 305 17.993 -2.137 20.457 1.00 25.00 C ATOM 130 NZ LYS A 305 18.057 -2.563 21.906 1.00 25.00 N ATOM 0 H LYS A 305 14.928 -2.710 16.441 1.00 25.00 H new ATOM 0 HA LYS A 305 15.648 0.065 16.486 1.00 25.00 H new ATOM 0 HB2 LYS A 305 17.101 -0.528 18.280 1.00 25.00 H new ATOM 0 HB3 LYS A 305 15.495 -1.193 18.500 1.00 25.00 H new ATOM 0 HG2 LYS A 305 16.439 -3.420 17.611 1.00 25.00 H new ATOM 0 HG3 LYS A 305 18.029 -2.698 17.755 1.00 25.00 H new ATOM 0 HD2 LYS A 305 16.038 -2.956 20.056 1.00 25.00 H new ATOM 0 HD3 LYS A 305 17.353 -4.075 19.757 1.00 25.00 H new ATOM 0 HE2 LYS A 305 18.992 -2.174 20.021 1.00 25.00 H new ATOM 0 HE3 LYS A 305 17.657 -1.102 20.396 1.00 25.00 H new ATOM 0 HZ1 LYS A 305 18.705 -1.936 22.424 1.00 25.00 H new ATOM 0 HZ2 LYS A 305 17.108 -2.504 22.327 1.00 25.00 H new ATOM 0 HZ3 LYS A 305 18.402 -3.542 21.965 1.00 25.00 H new ATOM 144 N TYR A 306 17.640 -2.142 15.034 1.00 25.00 N ATOM 145 CA TYR A 306 18.714 -2.266 14.057 1.00 25.00 C ATOM 146 C TYR A 306 18.273 -1.673 12.720 1.00 25.00 C ATOM 147 O TYR A 306 19.033 -0.977 12.074 1.00 25.00 O ATOM 148 CB TYR A 306 19.097 -3.733 13.861 1.00 25.00 C ATOM 149 CG TYR A 306 19.869 -3.961 12.589 1.00 25.00 C ATOM 150 CD1 TYR A 306 21.183 -3.475 12.444 1.00 25.00 C ATOM 151 CD2 TYR A 306 19.283 -4.648 11.506 1.00 25.00 C ATOM 152 CE1 TYR A 306 21.891 -3.654 11.230 1.00 25.00 C ATOM 153 CE2 TYR A 306 19.991 -4.828 10.296 1.00 25.00 C ATOM 154 CZ TYR A 306 21.283 -4.322 10.166 1.00 25.00 C ATOM 155 OH TYR A 306 21.948 -4.478 8.978 1.00 25.00 O ATOM 0 H TYR A 306 17.200 -3.025 15.294 1.00 25.00 H new ATOM 0 HA TYR A 306 19.582 -1.722 14.430 1.00 25.00 H new ATOM 0 HB2 TYR A 306 19.694 -4.066 14.710 1.00 25.00 H new ATOM 0 HB3 TYR A 306 18.194 -4.343 13.848 1.00 25.00 H new ATOM 0 HD1 TYR A 306 21.656 -2.960 13.267 1.00 25.00 H new ATOM 0 HD2 TYR A 306 18.282 -5.041 11.602 1.00 25.00 H new ATOM 0 HE1 TYR A 306 22.897 -3.275 11.128 1.00 25.00 H new ATOM 0 HE2 TYR A 306 19.532 -5.357 9.474 1.00 25.00 H new ATOM 0 HH TYR A 306 21.380 -4.967 8.347 1.00 25.00 H new ATOM 165 N LYS A 307 17.035 -1.933 12.304 1.00 25.00 N ATOM 166 CA LYS A 307 16.557 -1.424 11.010 1.00 25.00 C ATOM 167 C LYS A 307 16.670 0.104 10.946 1.00 25.00 C ATOM 168 O LYS A 307 16.975 0.677 9.901 1.00 25.00 O ATOM 169 CB LYS A 307 15.111 -1.868 10.730 1.00 25.00 C ATOM 170 CG LYS A 307 14.666 -1.609 9.275 1.00 25.00 C ATOM 171 CD LYS A 307 13.847 -0.309 9.134 1.00 25.00 C ATOM 172 CE LYS A 307 13.667 0.100 7.662 1.00 25.00 C ATOM 173 NZ LYS A 307 14.948 0.621 7.046 1.00 25.00 N ATOM 0 H LYS A 307 16.353 -2.481 12.828 1.00 25.00 H new ATOM 0 HA LYS A 307 17.195 -1.850 10.236 1.00 25.00 H new ATOM 0 HB2 LYS A 307 15.016 -2.932 10.948 1.00 25.00 H new ATOM 0 HB3 LYS A 307 14.439 -1.342 11.408 1.00 25.00 H new ATOM 0 HG2 LYS A 307 15.545 -1.553 8.633 1.00 25.00 H new ATOM 0 HG3 LYS A 307 14.069 -2.451 8.925 1.00 25.00 H new ATOM 0 HD2 LYS A 307 12.869 -0.445 9.595 1.00 25.00 H new ATOM 0 HD3 LYS A 307 14.346 0.495 9.676 1.00 25.00 H new ATOM 0 HE2 LYS A 307 13.315 -0.758 7.090 1.00 25.00 H new ATOM 0 HE3 LYS A 307 12.896 0.867 7.593 1.00 25.00 H new ATOM 0 HZ1 LYS A 307 14.756 0.962 6.082 1.00 25.00 H new ATOM 0 HZ2 LYS A 307 15.317 1.403 7.623 1.00 25.00 H new ATOM 0 HZ3 LYS A 307 15.652 -0.144 7.009 1.00 25.00 H new ATOM 187 N LYS A 308 16.425 0.760 12.071 1.00 25.00 N ATOM 188 CA LYS A 308 16.516 2.219 12.142 1.00 25.00 C ATOM 189 C LYS A 308 17.962 2.716 12.256 1.00 25.00 C ATOM 190 O LYS A 308 18.244 3.860 11.930 1.00 25.00 O ATOM 191 CB LYS A 308 15.663 2.747 13.302 1.00 25.00 C ATOM 192 CG LYS A 308 15.291 4.222 13.136 1.00 25.00 C ATOM 193 CD LYS A 308 14.240 4.675 14.139 1.00 25.00 C ATOM 194 CE LYS A 308 13.808 6.114 13.830 1.00 25.00 C ATOM 195 NZ LYS A 308 12.715 6.595 14.748 1.00 25.00 N ATOM 0 H LYS A 308 16.162 0.310 12.948 1.00 25.00 H new ATOM 0 HA LYS A 308 16.126 2.613 11.203 1.00 25.00 H new ATOM 0 HB2 LYS A 308 14.752 2.153 13.378 1.00 25.00 H new ATOM 0 HB3 LYS A 308 16.208 2.617 14.237 1.00 25.00 H new ATOM 0 HG2 LYS A 308 16.186 4.834 13.251 1.00 25.00 H new ATOM 0 HG3 LYS A 308 14.919 4.388 12.125 1.00 25.00 H new ATOM 0 HD2 LYS A 308 13.377 4.011 14.099 1.00 25.00 H new ATOM 0 HD3 LYS A 308 14.641 4.616 15.151 1.00 25.00 H new ATOM 0 HE2 LYS A 308 14.670 6.776 13.917 1.00 25.00 H new ATOM 0 HE3 LYS A 308 13.464 6.173 12.797 1.00 25.00 H new ATOM 0 HZ1 LYS A 308 12.458 7.572 14.500 1.00 25.00 H new ATOM 0 HZ2 LYS A 308 11.882 5.981 14.647 1.00 25.00 H new ATOM 0 HZ3 LYS A 308 13.050 6.565 15.732 1.00 25.00 H new ATOM 209 N VAL A 309 18.876 1.871 12.711 1.00 25.00 N ATOM 210 CA VAL A 309 20.280 2.274 12.835 1.00 25.00 C ATOM 211 C VAL A 309 20.858 2.525 11.439 1.00 25.00 C ATOM 212 O VAL A 309 21.684 3.409 11.258 1.00 25.00 O ATOM 213 CB VAL A 309 21.119 1.217 13.660 1.00 25.00 C ATOM 214 CG1 VAL A 309 22.028 0.337 12.776 1.00 25.00 C ATOM 215 CG2 VAL A 309 21.973 1.928 14.706 1.00 25.00 C ATOM 0 H VAL A 309 18.680 0.912 12.999 1.00 25.00 H new ATOM 0 HA VAL A 309 20.340 3.204 13.401 1.00 25.00 H new ATOM 0 HB VAL A 309 20.396 0.557 14.139 1.00 25.00 H new ATOM 0 HG11 VAL A 309 22.576 -0.366 13.404 1.00 25.00 H new ATOM 0 HG12 VAL A 309 21.417 -0.214 12.061 1.00 25.00 H new ATOM 0 HG13 VAL A 309 22.734 0.969 12.238 1.00 25.00 H new ATOM 0 HG21 VAL A 309 22.547 1.192 15.269 1.00 25.00 H new ATOM 0 HG22 VAL A 309 22.656 2.618 14.210 1.00 25.00 H new ATOM 0 HG23 VAL A 309 21.327 2.482 15.387 1.00 25.00 H new ATOM 225 N GLU A 310 20.390 1.772 10.453 1.00 25.00 N ATOM 226 CA GLU A 310 20.863 1.926 9.078 1.00 25.00 C ATOM 227 C GLU A 310 20.609 3.349 8.580 1.00 25.00 C ATOM 228 O GLU A 310 21.497 4.015 8.061 1.00 25.00 O ATOM 229 CB GLU A 310 20.148 0.929 8.168 1.00 25.00 C ATOM 230 CG GLU A 310 20.347 -0.521 8.580 1.00 25.00 C ATOM 231 CD GLU A 310 21.802 -0.961 8.519 1.00 25.00 C ATOM 232 OE1 GLU A 310 22.336 -1.091 7.401 1.00 25.00 O ATOM 233 OE2 GLU A 310 22.405 -1.189 9.586 1.00 25.00 O ATOM 0 H GLU A 310 19.683 1.047 10.577 1.00 25.00 H new ATOM 0 HA GLU A 310 21.935 1.733 9.057 1.00 25.00 H new ATOM 0 HB2 GLU A 310 19.081 1.154 8.164 1.00 25.00 H new ATOM 0 HB3 GLU A 310 20.506 1.060 7.147 1.00 25.00 H new ATOM 0 HG2 GLU A 310 19.973 -0.659 9.595 1.00 25.00 H new ATOM 0 HG3 GLU A 310 19.751 -1.163 7.931 1.00 25.00 H new ATOM 240 N ILE A 311 19.380 3.818 8.756 1.00 25.00 N ATOM 241 CA ILE A 311 18.997 5.149 8.282 1.00 25.00 C ATOM 242 C ILE A 311 19.538 6.261 9.187 1.00 25.00 C ATOM 243 O ILE A 311 19.538 7.437 8.813 1.00 25.00 O ATOM 244 CB ILE A 311 17.449 5.272 8.109 1.00 25.00 C ATOM 245 CG1 ILE A 311 16.714 5.239 9.461 1.00 25.00 C ATOM 246 CG2 ILE A 311 16.936 4.141 7.177 1.00 25.00 C ATOM 247 CD1 ILE A 311 15.250 5.694 9.377 1.00 25.00 C ATOM 0 H ILE A 311 18.632 3.302 9.221 1.00 25.00 H new ATOM 0 HA ILE A 311 19.456 5.277 7.302 1.00 25.00 H new ATOM 0 HB ILE A 311 17.235 6.240 7.655 1.00 25.00 H new ATOM 0 HG12 ILE A 311 16.748 4.225 9.859 1.00 25.00 H new ATOM 0 HG13 ILE A 311 17.244 5.877 10.169 1.00 25.00 H new ATOM 0 HG21 ILE A 311 15.856 4.229 7.058 1.00 25.00 H new ATOM 0 HG22 ILE A 311 17.417 4.227 6.202 1.00 25.00 H new ATOM 0 HG23 ILE A 311 17.175 3.172 7.615 1.00 25.00 H new ATOM 0 HD11 ILE A 311 14.796 5.645 10.367 1.00 25.00 H new ATOM 0 HD12 ILE A 311 15.208 6.719 9.009 1.00 25.00 H new ATOM 0 HD13 ILE A 311 14.705 5.042 8.695 1.00 25.00 H new ATOM 259 N LYS A 312 20.014 5.896 10.371 1.00 25.00 N ATOM 260 CA LYS A 312 20.593 6.876 11.290 1.00 25.00 C ATOM 261 C LYS A 312 21.944 7.304 10.758 1.00 25.00 C ATOM 262 O LYS A 312 22.227 8.493 10.670 1.00 25.00 O ATOM 263 CB LYS A 312 20.747 6.284 12.697 1.00 25.00 C ATOM 264 CG LYS A 312 21.310 7.271 13.725 1.00 25.00 C ATOM 265 CD LYS A 312 21.297 6.693 15.146 1.00 25.00 C ATOM 266 CE LYS A 312 22.333 5.582 15.352 1.00 25.00 C ATOM 267 NZ LYS A 312 23.744 6.088 15.324 1.00 25.00 N ATOM 0 H LYS A 312 20.012 4.937 10.718 1.00 25.00 H new ATOM 0 HA LYS A 312 19.928 7.737 11.360 1.00 25.00 H new ATOM 0 HB2 LYS A 312 19.775 5.931 13.041 1.00 25.00 H new ATOM 0 HB3 LYS A 312 21.402 5.414 12.645 1.00 25.00 H new ATOM 0 HG2 LYS A 312 22.331 7.536 13.451 1.00 25.00 H new ATOM 0 HG3 LYS A 312 20.725 8.190 13.703 1.00 25.00 H new ATOM 0 HD2 LYS A 312 21.486 7.495 15.860 1.00 25.00 H new ATOM 0 HD3 LYS A 312 20.304 6.300 15.363 1.00 25.00 H new ATOM 0 HE2 LYS A 312 22.147 5.091 16.307 1.00 25.00 H new ATOM 0 HE3 LYS A 312 22.208 4.827 14.576 1.00 25.00 H new ATOM 0 HZ1 LYS A 312 24.395 5.315 15.569 1.00 25.00 H new ATOM 0 HZ2 LYS A 312 23.968 6.441 14.371 1.00 25.00 H new ATOM 0 HZ3 LYS A 312 23.850 6.860 16.012 1.00 25.00 H new ATOM 281 N GLU A 313 22.763 6.333 10.398 1.00 25.00 N ATOM 282 CA GLU A 313 24.101 6.609 9.881 1.00 25.00 C ATOM 283 C GLU A 313 24.050 7.187 8.470 1.00 25.00 C ATOM 284 O GLU A 313 24.900 7.983 8.090 1.00 25.00 O ATOM 285 CB GLU A 313 24.933 5.327 9.917 1.00 25.00 C ATOM 286 CG GLU A 313 25.832 5.243 11.152 1.00 25.00 C ATOM 287 CD GLU A 313 25.073 5.481 12.457 1.00 25.00 C ATOM 288 OE1 GLU A 313 24.284 4.610 12.888 1.00 25.00 O ATOM 289 OE2 GLU A 313 25.272 6.554 13.074 1.00 25.00 O ATOM 0 H GLU A 313 22.529 5.342 10.452 1.00 25.00 H new ATOM 0 HA GLU A 313 24.571 7.361 10.515 1.00 25.00 H new ATOM 0 HB2 GLU A 313 24.266 4.465 9.898 1.00 25.00 H new ATOM 0 HB3 GLU A 313 25.549 5.273 9.019 1.00 25.00 H new ATOM 0 HG2 GLU A 313 26.304 4.261 11.186 1.00 25.00 H new ATOM 0 HG3 GLU A 313 26.632 5.978 11.064 1.00 25.00 H new ATOM 296 N LEU A 314 23.034 6.805 7.705 1.00 25.00 N ATOM 297 CA LEU A 314 22.837 7.346 6.354 1.00 25.00 C ATOM 298 C LEU A 314 22.389 8.809 6.405 1.00 25.00 C ATOM 299 O LEU A 314 22.423 9.534 5.407 1.00 25.00 O ATOM 300 CB LEU A 314 21.773 6.520 5.620 1.00 25.00 C ATOM 301 CG LEU A 314 22.217 5.686 4.406 1.00 25.00 C ATOM 302 CD1 LEU A 314 22.705 6.584 3.268 1.00 25.00 C ATOM 303 CD2 LEU A 314 23.309 4.676 4.788 1.00 25.00 C ATOM 0 H LEU A 314 22.331 6.124 7.992 1.00 25.00 H new ATOM 0 HA LEU A 314 23.788 7.292 5.824 1.00 25.00 H new ATOM 0 HB2 LEU A 314 21.319 5.842 6.343 1.00 25.00 H new ATOM 0 HB3 LEU A 314 20.991 7.203 5.288 1.00 25.00 H new ATOM 0 HG LEU A 314 21.345 5.131 4.060 1.00 25.00 H new ATOM 0 HD11 LEU A 314 23.012 5.967 2.424 1.00 25.00 H new ATOM 0 HD12 LEU A 314 21.899 7.248 2.957 1.00 25.00 H new ATOM 0 HD13 LEU A 314 23.552 7.178 3.611 1.00 25.00 H new ATOM 0 HD21 LEU A 314 23.599 4.104 3.907 1.00 25.00 H new ATOM 0 HD22 LEU A 314 24.177 5.208 5.177 1.00 25.00 H new ATOM 0 HD23 LEU A 314 22.927 3.998 5.551 1.00 25.00 H new ATOM 315 N GLY A 315 21.955 9.244 7.577 1.00 25.00 N ATOM 316 CA GLY A 315 21.495 10.611 7.741 1.00 25.00 C ATOM 317 C GLY A 315 20.114 10.827 7.163 1.00 25.00 C ATOM 318 O GLY A 315 19.726 11.955 6.893 1.00 25.00 O ATOM 0 H GLY A 315 21.912 8.674 8.422 1.00 25.00 H new ATOM 0 HA2 GLY A 315 21.486 10.864 8.801 1.00 25.00 H new ATOM 0 HA3 GLY A 315 22.199 11.289 7.258 1.00 25.00 H new ATOM 322 N GLU A 316 19.355 9.759 6.976 1.00 25.00 N ATOM 323 CA GLU A 316 17.986 9.859 6.454 1.00 25.00 C ATOM 324 C GLU A 316 17.110 10.513 7.513 1.00 25.00 C ATOM 325 O GLU A 316 16.075 11.083 7.226 1.00 25.00 O ATOM 326 CB GLU A 316 17.465 8.467 6.088 1.00 25.00 C ATOM 327 CG GLU A 316 17.243 8.254 4.592 1.00 25.00 C ATOM 328 CD GLU A 316 18.321 8.917 3.757 1.00 25.00 C ATOM 329 OE1 GLU A 316 19.498 8.525 3.868 1.00 25.00 O ATOM 330 OE2 GLU A 316 18.005 9.867 3.018 1.00 25.00 O ATOM 0 H GLU A 316 19.658 8.806 7.176 1.00 25.00 H new ATOM 0 HA GLU A 316 17.968 10.468 5.550 1.00 25.00 H new ATOM 0 HB2 GLU A 316 18.172 7.720 6.449 1.00 25.00 H new ATOM 0 HB3 GLU A 316 16.525 8.294 6.611 1.00 25.00 H new ATOM 0 HG2 GLU A 316 17.224 7.186 4.377 1.00 25.00 H new ATOM 0 HG3 GLU A 316 16.269 8.653 4.310 1.00 25.00 H new ATOM 337 N LEU A 317 17.562 10.461 8.755 1.00 25.00 N ATOM 338 CA LEU A 317 16.874 11.138 9.854 1.00 25.00 C ATOM 339 C LEU A 317 16.958 12.663 9.699 1.00 25.00 C ATOM 340 O LEU A 317 16.196 13.396 10.317 1.00 25.00 O ATOM 341 CB LEU A 317 17.444 10.705 11.204 1.00 25.00 C ATOM 342 CG LEU A 317 17.353 9.225 11.546 1.00 25.00 C ATOM 343 CD1 LEU A 317 18.017 9.124 12.885 1.00 25.00 C ATOM 344 CD2 LEU A 317 15.915 8.742 11.619 1.00 25.00 C ATOM 0 H LEU A 317 18.404 9.957 9.033 1.00 25.00 H new ATOM 0 HA LEU A 317 15.824 10.849 9.818 1.00 25.00 H new ATOM 0 HB2 LEU A 317 18.493 10.998 11.239 1.00 25.00 H new ATOM 0 HB3 LEU A 317 16.931 11.266 11.985 1.00 25.00 H new ATOM 0 HG LEU A 317 17.824 8.602 10.785 1.00 25.00 H new ATOM 0 HD11 LEU A 317 18.002 8.087 13.221 1.00 25.00 H new ATOM 0 HD12 LEU A 317 19.049 9.465 12.806 1.00 25.00 H new ATOM 0 HD13 LEU A 317 17.483 9.746 13.604 1.00 25.00 H new ATOM 0 HD21 LEU A 317 15.900 7.680 11.866 1.00 25.00 H new ATOM 0 HD22 LEU A 317 15.382 9.301 12.388 1.00 25.00 H new ATOM 0 HD23 LEU A 317 15.430 8.898 10.656 1.00 25.00 H new ATOM 356 N ARG A 318 17.902 13.132 8.886 1.00 25.00 N ATOM 357 CA ARG A 318 18.055 14.566 8.599 1.00 25.00 C ATOM 358 C ARG A 318 17.330 14.918 7.303 1.00 25.00 C ATOM 359 O ARG A 318 17.314 16.073 6.894 1.00 25.00 O ATOM 360 CB ARG A 318 19.538 14.934 8.444 1.00 25.00 C ATOM 361 CG ARG A 318 20.389 14.712 9.689 1.00 25.00 C ATOM 362 CD ARG A 318 19.971 15.647 10.813 1.00 25.00 C ATOM 363 NE ARG A 318 20.936 15.625 11.923 1.00 25.00 N ATOM 364 CZ ARG A 318 20.841 16.349 13.033 1.00 25.00 C ATOM 365 NH1 ARG A 318 19.839 17.166 13.251 1.00 25.00 N ATOM 366 NH2 ARG A 318 21.777 16.253 13.937 1.00 25.00 N ATOM 0 H ARG A 318 18.580 12.538 8.408 1.00 25.00 H new ATOM 0 HA ARG A 318 17.628 15.124 9.433 1.00 25.00 H new ATOM 0 HB2 ARG A 318 19.958 14.350 7.626 1.00 25.00 H new ATOM 0 HB3 ARG A 318 19.609 15.983 8.156 1.00 25.00 H new ATOM 0 HG2 ARG A 318 20.294 13.677 10.018 1.00 25.00 H new ATOM 0 HG3 ARG A 318 21.440 14.875 9.449 1.00 25.00 H new ATOM 0 HD2 ARG A 318 19.882 16.663 10.428 1.00 25.00 H new ATOM 0 HD3 ARG A 318 18.986 15.358 11.180 1.00 25.00 H new ATOM 0 HE ARG A 318 21.741 15.005 11.834 1.00 25.00 H new ATOM 0 HH11 ARG A 318 19.099 17.262 12.556 1.00 25.00 H new ATOM 0 HH12 ARG A 318 19.800 17.706 14.116 1.00 25.00 H new ATOM 0 HH21 ARG A 318 22.569 15.628 13.787 1.00 25.00 H new ATOM 0 HH22 ARG A 318 21.717 16.803 14.794 1.00 25.00 H new ATOM 380 N LYS A 319 16.751 13.909 6.668 1.00 25.00 N ATOM 381 CA LYS A 319 16.016 14.063 5.416 1.00 25.00 C ATOM 382 C LYS A 319 14.626 13.509 5.724 1.00 25.00 C ATOM 383 O LYS A 319 13.979 13.970 6.657 1.00 25.00 O ATOM 384 CB LYS A 319 16.717 13.290 4.280 1.00 25.00 C ATOM 385 CG LYS A 319 18.179 13.695 4.068 1.00 25.00 C ATOM 386 CD LYS A 319 18.745 13.085 2.784 1.00 25.00 C ATOM 387 CE LYS A 319 20.199 12.601 2.950 1.00 25.00 C ATOM 388 NZ LYS A 319 20.306 11.362 3.802 1.00 25.00 N ATOM 0 H LYS A 319 16.777 12.948 7.010 1.00 25.00 H new ATOM 0 HA LYS A 319 15.965 15.096 5.072 1.00 25.00 H new ATOM 0 HB2 LYS A 319 16.673 12.223 4.498 1.00 25.00 H new ATOM 0 HB3 LYS A 319 16.167 13.449 3.352 1.00 25.00 H new ATOM 0 HG2 LYS A 319 18.254 14.781 4.021 1.00 25.00 H new ATOM 0 HG3 LYS A 319 18.776 13.371 4.921 1.00 25.00 H new ATOM 0 HD2 LYS A 319 18.119 12.247 2.478 1.00 25.00 H new ATOM 0 HD3 LYS A 319 18.701 13.824 1.984 1.00 25.00 H new ATOM 0 HE2 LYS A 319 20.625 12.399 1.967 1.00 25.00 H new ATOM 0 HE3 LYS A 319 20.794 13.397 3.398 1.00 25.00 H new ATOM 0 HZ1 LYS A 319 21.263 11.298 4.203 1.00 25.00 H new ATOM 0 HZ2 LYS A 319 19.610 11.410 4.573 1.00 25.00 H new ATOM 0 HZ3 LYS A 319 20.118 10.522 3.218 1.00 25.00 H new ATOM 402 N GLU A 320 14.189 12.510 4.979 1.00 25.00 N ATOM 403 CA GLU A 320 12.928 11.833 5.256 1.00 25.00 C ATOM 404 C GLU A 320 13.328 10.423 5.691 1.00 25.00 C ATOM 405 O GLU A 320 14.254 9.841 5.126 1.00 25.00 O ATOM 406 CB GLU A 320 12.028 11.815 4.020 1.00 25.00 C ATOM 407 CG GLU A 320 11.578 13.212 3.604 1.00 25.00 C ATOM 408 CD GLU A 320 10.569 13.190 2.468 1.00 25.00 C ATOM 409 OE1 GLU A 320 9.465 12.636 2.659 1.00 25.00 O ATOM 410 OE2 GLU A 320 10.876 13.737 1.386 1.00 25.00 O ATOM 0 H GLU A 320 14.691 12.145 4.170 1.00 25.00 H new ATOM 0 HA GLU A 320 12.347 12.340 6.027 1.00 25.00 H new ATOM 0 HB2 GLU A 320 12.562 11.348 3.193 1.00 25.00 H new ATOM 0 HB3 GLU A 320 11.151 11.200 4.222 1.00 25.00 H new ATOM 0 HG2 GLU A 320 11.140 13.719 4.464 1.00 25.00 H new ATOM 0 HG3 GLU A 320 12.448 13.794 3.300 1.00 25.00 H new ATOM 417 N PRO A 321 12.668 9.861 6.717 1.00 25.00 N ATOM 418 CA PRO A 321 13.166 8.551 7.155 1.00 25.00 C ATOM 419 C PRO A 321 12.917 7.421 6.156 1.00 25.00 C ATOM 420 O PRO A 321 11.814 7.252 5.656 1.00 25.00 O ATOM 421 CB PRO A 321 12.403 8.319 8.462 1.00 25.00 C ATOM 422 CG PRO A 321 11.126 9.069 8.279 1.00 25.00 C ATOM 423 CD PRO A 321 11.529 10.316 7.537 1.00 25.00 C ATOM 0 HA PRO A 321 14.251 8.549 7.261 1.00 25.00 H new ATOM 0 HB2 PRO A 321 12.221 7.258 8.634 1.00 25.00 H new ATOM 0 HB3 PRO A 321 12.963 8.689 9.321 1.00 25.00 H new ATOM 0 HG2 PRO A 321 10.400 8.486 7.712 1.00 25.00 H new ATOM 0 HG3 PRO A 321 10.664 9.308 9.237 1.00 25.00 H new ATOM 0 HD2 PRO A 321 10.716 10.699 6.921 1.00 25.00 H new ATOM 0 HD3 PRO A 321 11.817 11.116 8.219 1.00 25.00 H new ATOM 431 N SER A 322 13.969 6.647 5.902 1.00 25.00 N ATOM 432 CA SER A 322 13.947 5.513 4.960 1.00 25.00 C ATOM 433 C SER A 322 13.571 5.930 3.538 1.00 25.00 C ATOM 434 O SER A 322 12.861 5.206 2.843 1.00 25.00 O ATOM 435 CB SER A 322 13.012 4.397 5.443 1.00 25.00 C ATOM 436 OG SER A 322 13.262 4.077 6.805 1.00 25.00 O ATOM 0 H SER A 322 14.877 6.785 6.347 1.00 25.00 H new ATOM 0 HA SER A 322 14.968 5.131 4.931 1.00 25.00 H new ATOM 0 HB2 SER A 322 11.975 4.710 5.324 1.00 25.00 H new ATOM 0 HB3 SER A 322 13.150 3.509 4.826 1.00 25.00 H new ATOM 0 HG SER A 322 12.653 3.364 7.091 1.00 25.00 H new ATOM 442 N LEU A 323 14.070 7.091 3.134 1.00 25.00 N ATOM 443 CA LEU A 323 13.894 7.605 1.779 1.00 25.00 C ATOM 444 C LEU A 323 14.731 6.759 0.818 1.00 25.00 C ATOM 445 O LEU A 323 14.300 6.547 -0.334 1.00 25.00 O ATOM 446 CB LEU A 323 14.357 9.070 1.744 1.00 25.00 C ATOM 447 CG LEU A 323 14.186 9.862 0.461 1.00 25.00 C ATOM 448 CD1 LEU A 323 12.722 10.088 0.154 1.00 25.00 C ATOM 449 CD2 LEU A 323 14.898 11.165 0.730 1.00 25.00 C ATOM 450 OXT LEU A 323 15.816 6.309 1.254 1.00 25.00 O ATOM 0 H LEU A 323 14.612 7.707 3.740 1.00 25.00 H new ATOM 0 HA LEU A 323 12.847 7.553 1.480 1.00 25.00 H new ATOM 0 HB2 LEU A 323 13.826 9.602 2.533 1.00 25.00 H new ATOM 0 HB3 LEU A 323 15.415 9.088 2.004 1.00 25.00 H new ATOM 0 HG LEU A 323 14.591 9.343 -0.407 1.00 25.00 H new ATOM 0 HD11 LEU A 323 12.628 10.658 -0.770 1.00 25.00 H new ATOM 0 HD12 LEU A 323 12.221 9.126 0.040 1.00 25.00 H new ATOM 0 HD13 LEU A 323 12.260 10.643 0.971 1.00 25.00 H new ATOM 0 HD21 LEU A 323 14.827 11.807 -0.148 1.00 25.00 H new ATOM 0 HD22 LEU A 323 14.435 11.663 1.582 1.00 25.00 H new ATOM 0 HD23 LEU A 323 15.947 10.968 0.951 1.00 25.00 H new TER 462 LEU A 323