USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 240 hydrogens (4 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 303 SEP H2 : A 303 SEP N : A 302 LYS C :(H bumps) USER MOD Single : A 298 THR OG1 : rot -21:sc= 0.318 USER MOD Single : A 299 ASN : amide:sc= -0.265 K(o=-0.27,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 180:sc= 0 USER MOD Single : A 307 LYS NZ :NH3+ -152:sc= 0.602 (180deg=-0.25!) USER MOD Single : A 308 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0208) USER MOD Single : A 312 LYS NZ :NH3+ 158:sc= 1.25 (180deg=0.576) USER MOD Single : A 319 LYS NZ :NH3+ -155:sc= -0.303 (180deg=-2.4!) USER MOD Single : A 322 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 298 12.740 0.829 3.058 1.00 25.00 N ATOM 2 CA THR A 298 13.440 -0.398 3.556 1.00 25.00 C ATOM 3 C THR A 298 13.471 -1.479 2.474 1.00 25.00 C ATOM 4 O THR A 298 12.936 -2.573 2.645 1.00 25.00 O ATOM 5 CB THR A 298 12.706 -0.948 4.801 1.00 25.00 C ATOM 6 OG1 THR A 298 11.302 -0.967 4.546 1.00 25.00 O ATOM 7 CG2 THR A 298 12.948 -0.070 6.019 1.00 25.00 C ATOM 0 HA THR A 298 14.463 -0.128 3.817 1.00 25.00 H new ATOM 0 HB THR A 298 13.087 -1.950 5.000 1.00 25.00 H new ATOM 0 HG1 THR A 298 11.093 -0.341 3.822 1.00 25.00 H new ATOM 0 HG21 THR A 298 12.418 -0.484 6.877 1.00 25.00 H new ATOM 0 HG22 THR A 298 14.016 -0.033 6.235 1.00 25.00 H new ATOM 0 HG23 THR A 298 12.583 0.938 5.819 1.00 25.00 H new ATOM 17 N ASN A 299 14.084 -1.165 1.340 1.00 25.00 N ATOM 18 CA ASN A 299 13.992 -2.006 0.137 1.00 25.00 C ATOM 19 C ASN A 299 14.470 -3.442 0.316 1.00 25.00 C ATOM 20 O ASN A 299 13.879 -4.369 -0.231 1.00 25.00 O ATOM 21 CB ASN A 299 14.763 -1.344 -1.021 1.00 25.00 C ATOM 22 CG ASN A 299 14.170 -0.003 -1.434 1.00 25.00 C ATOM 23 OD1 ASN A 299 13.614 0.719 -0.611 1.00 25.00 O ATOM 24 ND2 ASN A 299 14.293 0.333 -2.685 1.00 25.00 N ATOM 0 H ASN A 299 14.656 -0.329 1.221 1.00 25.00 H new ATOM 0 HA ASN A 299 12.928 -2.078 -0.086 1.00 25.00 H new ATOM 0 HB2 ASN A 299 15.802 -1.201 -0.725 1.00 25.00 H new ATOM 0 HB3 ASN A 299 14.766 -2.015 -1.880 1.00 25.00 H new ATOM 0 HD21 ASN A 299 13.921 1.224 -3.013 1.00 25.00 H new ATOM 0 HD22 ASN A 299 14.762 -0.295 -3.338 1.00 25.00 H new ATOM 31 N ARG A 300 15.508 -3.639 1.111 1.00 25.00 N ATOM 32 CA ARG A 300 16.035 -4.992 1.330 1.00 25.00 C ATOM 33 C ARG A 300 15.034 -5.918 2.034 1.00 25.00 C ATOM 34 O ARG A 300 15.072 -7.121 1.833 1.00 25.00 O ATOM 35 CB ARG A 300 17.406 -4.967 2.040 1.00 25.00 C ATOM 36 CG ARG A 300 17.441 -4.504 3.508 1.00 25.00 C ATOM 37 CD ARG A 300 18.915 -4.450 3.976 1.00 25.00 C ATOM 38 NE ARG A 300 19.081 -4.097 5.401 1.00 25.00 N ATOM 39 CZ ARG A 300 20.253 -3.923 6.014 1.00 25.00 C ATOM 40 NH1 ARG A 300 21.398 -4.043 5.387 1.00 25.00 N ATOM 41 NH2 ARG A 300 20.274 -3.622 7.283 1.00 25.00 N ATOM 0 H ARG A 300 16.001 -2.899 1.611 1.00 25.00 H new ATOM 0 HA ARG A 300 16.193 -5.422 0.341 1.00 25.00 H new ATOM 0 HB2 ARG A 300 17.826 -5.972 1.995 1.00 25.00 H new ATOM 0 HB3 ARG A 300 18.069 -4.318 1.467 1.00 25.00 H new ATOM 0 HG2 ARG A 300 16.977 -3.522 3.606 1.00 25.00 H new ATOM 0 HG3 ARG A 300 16.871 -5.190 4.134 1.00 25.00 H new ATOM 0 HD2 ARG A 300 19.378 -5.420 3.796 1.00 25.00 H new ATOM 0 HD3 ARG A 300 19.452 -3.723 3.367 1.00 25.00 H new ATOM 0 HE ARG A 300 18.235 -3.977 5.958 1.00 25.00 H new ATOM 0 HH11 ARG A 300 21.414 -4.277 4.394 1.00 25.00 H new ATOM 0 HH12 ARG A 300 22.273 -3.902 5.892 1.00 25.00 H new ATOM 0 HH21 ARG A 300 19.399 -3.522 7.798 1.00 25.00 H new ATOM 0 HH22 ARG A 300 21.165 -3.487 7.760 1.00 25.00 H new ATOM 55 N ARG A 301 14.084 -5.367 2.785 1.00 25.00 N ATOM 56 CA ARG A 301 13.048 -6.206 3.406 1.00 25.00 C ATOM 57 C ARG A 301 12.016 -6.666 2.380 1.00 25.00 C ATOM 58 O ARG A 301 11.520 -7.779 2.477 1.00 25.00 O ATOM 59 CB ARG A 301 12.342 -5.486 4.564 1.00 25.00 C ATOM 60 CG ARG A 301 13.253 -5.236 5.771 1.00 25.00 C ATOM 61 CD ARG A 301 12.453 -4.914 7.046 1.00 25.00 C ATOM 62 NE ARG A 301 11.749 -6.099 7.576 1.00 25.00 N ATOM 63 CZ ARG A 301 11.049 -6.139 8.710 1.00 25.00 C ATOM 64 NH1 ARG A 301 10.919 -5.095 9.493 1.00 25.00 N ATOM 65 NH2 ARG A 301 10.477 -7.255 9.066 1.00 25.00 N ATOM 0 H ARG A 301 14.004 -4.369 2.979 1.00 25.00 H new ATOM 0 HA ARG A 301 13.559 -7.080 3.809 1.00 25.00 H new ATOM 0 HB2 ARG A 301 11.955 -4.532 4.207 1.00 25.00 H new ATOM 0 HB3 ARG A 301 11.485 -6.079 4.882 1.00 25.00 H new ATOM 0 HG2 ARG A 301 13.872 -6.116 5.945 1.00 25.00 H new ATOM 0 HG3 ARG A 301 13.928 -4.410 5.549 1.00 25.00 H new ATOM 0 HD2 ARG A 301 13.128 -4.523 7.808 1.00 25.00 H new ATOM 0 HD3 ARG A 301 11.728 -4.129 6.830 1.00 25.00 H new ATOM 0 HE ARG A 301 11.803 -6.958 7.029 1.00 25.00 H new ATOM 0 HH11 ARG A 301 11.362 -4.211 9.242 1.00 25.00 H new ATOM 0 HH12 ARG A 301 10.375 -5.167 10.353 1.00 25.00 H new ATOM 0 HH21 ARG A 301 10.568 -8.084 8.479 1.00 25.00 H new ATOM 0 HH22 ARG A 301 9.939 -7.299 9.931 1.00 25.00 H new ATOM 79 N LYS A 302 11.724 -5.840 1.379 1.00 25.00 N ATOM 80 CA LYS A 302 10.804 -6.254 0.305 1.00 25.00 C ATOM 81 C LYS A 302 11.435 -7.422 -0.428 1.00 25.00 C ATOM 82 O LYS A 302 10.818 -8.464 -0.573 1.00 25.00 O ATOM 83 CB LYS A 302 10.539 -5.116 -0.698 1.00 25.00 C ATOM 84 CG LYS A 302 9.441 -4.121 -0.302 1.00 25.00 C ATOM 85 CD LYS A 302 8.041 -4.756 -0.392 1.00 25.00 C ATOM 86 CE LYS A 302 6.919 -3.708 -0.314 1.00 25.00 C ATOM 87 NZ LYS A 302 6.773 -2.912 -1.596 1.00 25.00 N ATOM 0 H LYS A 302 12.099 -4.896 1.282 1.00 25.00 H new ATOM 0 HA LYS A 302 9.848 -6.529 0.752 1.00 25.00 H new ATOM 0 HB2 LYS A 302 11.467 -4.564 -0.846 1.00 25.00 H new ATOM 0 HB3 LYS A 302 10.274 -5.558 -1.659 1.00 25.00 H new ATOM 0 HG2 LYS A 302 9.617 -3.770 0.715 1.00 25.00 H new ATOM 0 HG3 LYS A 302 9.488 -3.248 -0.953 1.00 25.00 H new ATOM 0 HD2 LYS A 302 7.955 -5.309 -1.328 1.00 25.00 H new ATOM 0 HD3 LYS A 302 7.919 -5.477 0.416 1.00 25.00 H new ATOM 0 HE2 LYS A 302 5.976 -4.207 -0.091 1.00 25.00 H new ATOM 0 HE3 LYS A 302 7.121 -3.026 0.512 1.00 25.00 H new ATOM 0 HZ1 LYS A 302 6.004 -2.220 -1.490 1.00 25.00 H new ATOM 0 HZ2 LYS A 302 7.662 -2.412 -1.797 1.00 25.00 H new ATOM 0 HZ3 LYS A 302 6.553 -3.557 -2.382 1.00 25.00 H new HETATM 101 N SEP A 303 12.680 -7.250 -0.847 1.00 25.00 N HETATM 102 CA SEP A 303 13.406 -8.297 -1.567 1.00 25.00 C HETATM 103 CB SEP A 303 14.826 -7.825 -1.857 1.00 25.00 C HETATM 104 OG SEP A 303 15.554 -8.795 -2.583 1.00 25.00 O HETATM 105 C SEP A 303 13.466 -9.584 -0.753 1.00 25.00 C HETATM 106 O SEP A 303 13.210 -10.669 -1.268 1.00 25.00 O HETATM 107 P SEP A 303 14.910 -8.954 -4.037 1.00 25.00 P HETATM 108 O1P SEP A 303 14.963 -7.719 -4.710 1.00 0.00 O HETATM 109 O2P SEP A 303 15.627 -9.917 -4.767 1.00 0.00 O HETATM 110 O3P SEP A 303 13.570 -9.362 -3.913 1.00 0.00 O HETATM 0 HB3 SEP A 303 14.793 -6.894 -2.423 1.00 25.00 H new HETATM 0 HB2 SEP A 303 15.338 -7.610 -0.919 1.00 25.00 H new HETATM 0 HA SEP A 303 12.877 -8.498 -2.498 1.00 25.00 H new HETATM 0 H SEP A 303 13.145 -6.371 -0.620 1.00 25.00 H new ATOM 115 N GLY A 304 13.759 -9.448 0.533 1.00 25.00 N ATOM 116 CA GLY A 304 13.851 -10.602 1.410 1.00 25.00 C ATOM 117 C GLY A 304 12.564 -11.399 1.511 1.00 25.00 C ATOM 118 O GLY A 304 12.618 -12.613 1.682 1.00 25.00 O ATOM 0 H GLY A 304 13.936 -8.553 0.989 1.00 25.00 H new ATOM 0 HA2 GLY A 304 14.645 -11.257 1.052 1.00 25.00 H new ATOM 0 HA3 GLY A 304 14.139 -10.267 2.406 1.00 25.00 H new ATOM 122 N LYS A 305 11.410 -10.751 1.376 1.00 25.00 N ATOM 123 CA LYS A 305 10.145 -11.496 1.413 1.00 25.00 C ATOM 124 C LYS A 305 10.074 -12.392 0.195 1.00 25.00 C ATOM 125 O LYS A 305 9.892 -13.594 0.316 1.00 25.00 O ATOM 126 CB LYS A 305 8.902 -10.586 1.418 1.00 25.00 C ATOM 127 CG LYS A 305 7.592 -11.410 1.515 1.00 25.00 C ATOM 128 CD LYS A 305 6.331 -10.629 1.153 1.00 25.00 C ATOM 129 CE LYS A 305 5.121 -11.588 1.173 1.00 25.00 C ATOM 130 NZ LYS A 305 3.834 -10.968 0.681 1.00 25.00 N ATOM 0 H LYS A 305 11.319 -9.744 1.244 1.00 25.00 H new ATOM 0 HA LYS A 305 10.136 -12.065 2.343 1.00 25.00 H new ATOM 0 HB2 LYS A 305 8.960 -9.894 2.258 1.00 25.00 H new ATOM 0 HB3 LYS A 305 8.887 -9.984 0.510 1.00 25.00 H new ATOM 0 HG2 LYS A 305 7.671 -12.275 0.857 1.00 25.00 H new ATOM 0 HG3 LYS A 305 7.490 -11.791 2.531 1.00 25.00 H new ATOM 0 HD2 LYS A 305 6.177 -9.814 1.860 1.00 25.00 H new ATOM 0 HD3 LYS A 305 6.438 -10.178 0.166 1.00 25.00 H new ATOM 0 HE2 LYS A 305 5.351 -12.458 0.558 1.00 25.00 H new ATOM 0 HE3 LYS A 305 4.973 -11.947 2.191 1.00 25.00 H new ATOM 0 HZ1 LYS A 305 3.070 -11.673 0.725 1.00 25.00 H new ATOM 0 HZ2 LYS A 305 3.589 -10.154 1.281 1.00 25.00 H new ATOM 0 HZ3 LYS A 305 3.955 -10.650 -0.302 1.00 25.00 H new ATOM 144 N TYR A 306 10.186 -11.796 -0.980 1.00 25.00 N ATOM 145 CA TYR A 306 10.003 -12.534 -2.222 1.00 25.00 C ATOM 146 C TYR A 306 11.022 -13.638 -2.368 1.00 25.00 C ATOM 147 O TYR A 306 10.699 -14.719 -2.809 1.00 25.00 O ATOM 148 CB TYR A 306 10.108 -11.598 -3.417 1.00 25.00 C ATOM 149 CG TYR A 306 9.170 -10.422 -3.326 1.00 25.00 C ATOM 150 CD1 TYR A 306 7.770 -10.607 -3.329 1.00 25.00 C ATOM 151 CD2 TYR A 306 9.675 -9.115 -3.230 1.00 25.00 C ATOM 152 CE1 TYR A 306 6.891 -9.491 -3.255 1.00 25.00 C ATOM 153 CE2 TYR A 306 8.800 -7.996 -3.153 1.00 25.00 C ATOM 154 CZ TYR A 306 7.416 -8.196 -3.172 1.00 25.00 C ATOM 155 OH TYR A 306 6.573 -7.114 -3.099 1.00 25.00 O ATOM 0 H TYR A 306 10.402 -10.807 -1.102 1.00 25.00 H new ATOM 0 HA TYR A 306 9.009 -12.980 -2.189 1.00 25.00 H new ATOM 0 HB2 TYR A 306 11.132 -11.234 -3.498 1.00 25.00 H new ATOM 0 HB3 TYR A 306 9.895 -12.156 -4.329 1.00 25.00 H new ATOM 0 HD1 TYR A 306 7.363 -11.606 -3.388 1.00 25.00 H new ATOM 0 HD2 TYR A 306 10.743 -8.957 -3.214 1.00 25.00 H new ATOM 0 HE1 TYR A 306 5.822 -9.642 -3.263 1.00 25.00 H new ATOM 0 HE2 TYR A 306 9.203 -6.997 -3.080 1.00 25.00 H new ATOM 0 HH TYR A 306 7.102 -6.291 -3.046 1.00 25.00 H new ATOM 165 N LYS A 307 12.253 -13.384 -1.961 1.00 25.00 N ATOM 166 CA LYS A 307 13.292 -14.395 -2.088 1.00 25.00 C ATOM 167 C LYS A 307 13.038 -15.611 -1.190 1.00 25.00 C ATOM 168 O LYS A 307 13.431 -16.716 -1.520 1.00 25.00 O ATOM 169 CB LYS A 307 14.665 -13.765 -1.830 1.00 25.00 C ATOM 170 CG LYS A 307 15.839 -14.525 -2.484 1.00 25.00 C ATOM 171 CD LYS A 307 15.774 -14.466 -4.022 1.00 25.00 C ATOM 172 CE LYS A 307 16.846 -15.333 -4.671 1.00 25.00 C ATOM 173 NZ LYS A 307 16.637 -15.389 -6.161 1.00 25.00 N ATOM 0 H LYS A 307 12.556 -12.503 -1.546 1.00 25.00 H new ATOM 0 HA LYS A 307 13.272 -14.774 -3.110 1.00 25.00 H new ATOM 0 HB2 LYS A 307 14.658 -12.740 -2.201 1.00 25.00 H new ATOM 0 HB3 LYS A 307 14.833 -13.714 -0.754 1.00 25.00 H new ATOM 0 HG2 LYS A 307 16.783 -14.098 -2.144 1.00 25.00 H new ATOM 0 HG3 LYS A 307 15.824 -15.565 -2.159 1.00 25.00 H new ATOM 0 HD2 LYS A 307 14.790 -14.795 -4.356 1.00 25.00 H new ATOM 0 HD3 LYS A 307 15.894 -13.434 -4.351 1.00 25.00 H new ATOM 0 HE2 LYS A 307 17.834 -14.929 -4.450 1.00 25.00 H new ATOM 0 HE3 LYS A 307 16.812 -16.339 -4.254 1.00 25.00 H new ATOM 0 HZ1 LYS A 307 17.013 -16.285 -6.531 1.00 25.00 H new ATOM 0 HZ2 LYS A 307 15.620 -15.327 -6.372 1.00 25.00 H new ATOM 0 HZ3 LYS A 307 17.133 -14.593 -6.611 1.00 25.00 H new ATOM 187 N LYS A 308 12.329 -15.428 -0.082 1.00 25.00 N ATOM 188 CA LYS A 308 11.909 -16.577 0.735 1.00 25.00 C ATOM 189 C LYS A 308 10.712 -17.287 0.111 1.00 25.00 C ATOM 190 O LYS A 308 10.597 -18.504 0.202 1.00 25.00 O ATOM 191 CB LYS A 308 11.570 -16.154 2.168 1.00 25.00 C ATOM 192 CG LYS A 308 12.794 -15.870 3.050 1.00 25.00 C ATOM 193 CD LYS A 308 13.647 -17.137 3.260 1.00 25.00 C ATOM 194 CE LYS A 308 14.737 -16.931 4.307 1.00 25.00 C ATOM 195 NZ LYS A 308 14.170 -16.864 5.699 1.00 25.00 N ATOM 0 H LYS A 308 12.034 -14.518 0.272 1.00 25.00 H new ATOM 0 HA LYS A 308 12.751 -17.268 0.769 1.00 25.00 H new ATOM 0 HB2 LYS A 308 10.947 -15.260 2.133 1.00 25.00 H new ATOM 0 HB3 LYS A 308 10.975 -16.939 2.635 1.00 25.00 H new ATOM 0 HG2 LYS A 308 13.403 -15.093 2.589 1.00 25.00 H new ATOM 0 HG3 LYS A 308 12.466 -15.487 4.016 1.00 25.00 H new ATOM 0 HD2 LYS A 308 13.002 -17.960 3.567 1.00 25.00 H new ATOM 0 HD3 LYS A 308 14.104 -17.426 2.314 1.00 25.00 H new ATOM 0 HE2 LYS A 308 15.457 -17.747 4.247 1.00 25.00 H new ATOM 0 HE3 LYS A 308 15.279 -16.010 4.091 1.00 25.00 H new ATOM 0 HZ1 LYS A 308 14.947 -16.826 6.389 1.00 25.00 H new ATOM 0 HZ2 LYS A 308 13.581 -16.012 5.793 1.00 25.00 H new ATOM 0 HZ3 LYS A 308 13.589 -17.708 5.878 1.00 25.00 H new ATOM 209 N VAL A 309 9.837 -16.530 -0.526 1.00 25.00 N ATOM 210 CA VAL A 309 8.661 -17.104 -1.185 1.00 25.00 C ATOM 211 C VAL A 309 9.092 -17.908 -2.398 1.00 25.00 C ATOM 212 O VAL A 309 8.537 -18.947 -2.665 1.00 25.00 O ATOM 213 CB VAL A 309 7.663 -16.003 -1.613 1.00 25.00 C ATOM 214 CG1 VAL A 309 6.519 -16.589 -2.415 1.00 25.00 C ATOM 215 CG2 VAL A 309 7.100 -15.319 -0.382 1.00 25.00 C ATOM 0 H VAL A 309 9.912 -15.516 -0.605 1.00 25.00 H new ATOM 0 HA VAL A 309 8.159 -17.758 -0.472 1.00 25.00 H new ATOM 0 HB VAL A 309 8.197 -15.284 -2.234 1.00 25.00 H new ATOM 0 HG11 VAL A 309 5.832 -15.794 -2.703 1.00 25.00 H new ATOM 0 HG12 VAL A 309 6.912 -17.071 -3.310 1.00 25.00 H new ATOM 0 HG13 VAL A 309 5.989 -17.324 -1.809 1.00 25.00 H new ATOM 0 HG21 VAL A 309 6.397 -14.544 -0.686 1.00 25.00 H new ATOM 0 HG22 VAL A 309 6.585 -16.053 0.238 1.00 25.00 H new ATOM 0 HG23 VAL A 309 7.913 -14.869 0.188 1.00 25.00 H new ATOM 225 N GLU A 310 10.148 -17.471 -3.063 1.00 25.00 N ATOM 226 CA GLU A 310 10.713 -18.179 -4.214 1.00 25.00 C ATOM 227 C GLU A 310 11.030 -19.642 -3.870 1.00 25.00 C ATOM 228 O GLU A 310 10.893 -20.533 -4.698 1.00 25.00 O ATOM 229 CB GLU A 310 11.990 -17.440 -4.636 1.00 25.00 C ATOM 230 CG GLU A 310 12.631 -17.905 -5.927 1.00 25.00 C ATOM 231 CD GLU A 310 13.900 -17.116 -6.227 1.00 25.00 C ATOM 232 OE1 GLU A 310 13.818 -15.879 -6.419 1.00 25.00 O ATOM 233 OE2 GLU A 310 15.004 -17.703 -6.188 1.00 25.00 O ATOM 0 H GLU A 310 10.644 -16.612 -2.824 1.00 25.00 H new ATOM 0 HA GLU A 310 9.989 -18.193 -5.029 1.00 25.00 H new ATOM 0 HB2 GLU A 310 11.758 -16.379 -4.731 1.00 25.00 H new ATOM 0 HB3 GLU A 310 12.723 -17.536 -3.835 1.00 25.00 H new ATOM 0 HG2 GLU A 310 12.868 -18.967 -5.857 1.00 25.00 H new ATOM 0 HG3 GLU A 310 11.925 -17.789 -6.749 1.00 25.00 H new ATOM 240 N ILE A 311 11.405 -19.887 -2.623 1.00 25.00 N ATOM 241 CA ILE A 311 11.710 -21.241 -2.167 1.00 25.00 C ATOM 242 C ILE A 311 10.414 -21.996 -1.853 1.00 25.00 C ATOM 243 O ILE A 311 10.292 -23.192 -2.109 1.00 25.00 O ATOM 244 CB ILE A 311 12.615 -21.204 -0.891 1.00 25.00 C ATOM 245 CG1 ILE A 311 13.889 -20.363 -1.150 1.00 25.00 C ATOM 246 CG2 ILE A 311 12.991 -22.638 -0.429 1.00 25.00 C ATOM 247 CD1 ILE A 311 14.823 -20.872 -2.284 1.00 25.00 C ATOM 0 H ILE A 311 11.506 -19.168 -1.907 1.00 25.00 H new ATOM 0 HA ILE A 311 12.246 -21.756 -2.964 1.00 25.00 H new ATOM 0 HB ILE A 311 12.046 -20.732 -0.090 1.00 25.00 H new ATOM 0 HG12 ILE A 311 13.585 -19.343 -1.387 1.00 25.00 H new ATOM 0 HG13 ILE A 311 14.464 -20.318 -0.225 1.00 25.00 H new ATOM 0 HG21 ILE A 311 13.620 -22.581 0.459 1.00 25.00 H new ATOM 0 HG22 ILE A 311 12.083 -23.195 -0.196 1.00 25.00 H new ATOM 0 HG23 ILE A 311 13.534 -23.146 -1.226 1.00 25.00 H new ATOM 0 HD11 ILE A 311 15.681 -20.206 -2.375 1.00 25.00 H new ATOM 0 HD12 ILE A 311 15.168 -21.878 -2.047 1.00 25.00 H new ATOM 0 HD13 ILE A 311 14.275 -20.889 -3.226 1.00 25.00 H new ATOM 259 N LYS A 312 9.448 -21.300 -1.267 1.00 25.00 N ATOM 260 CA LYS A 312 8.205 -21.935 -0.842 1.00 25.00 C ATOM 261 C LYS A 312 7.189 -22.171 -1.936 1.00 25.00 C ATOM 262 O LYS A 312 6.591 -23.225 -1.963 1.00 25.00 O ATOM 263 CB LYS A 312 7.509 -21.100 0.238 1.00 25.00 C ATOM 264 CG LYS A 312 7.887 -21.444 1.694 1.00 25.00 C ATOM 265 CD LYS A 312 7.841 -22.964 2.038 1.00 25.00 C ATOM 266 CE LYS A 312 6.542 -23.705 1.601 1.00 25.00 C ATOM 267 NZ LYS A 312 5.273 -23.169 2.192 1.00 25.00 N ATOM 0 H LYS A 312 9.500 -20.300 -1.075 1.00 25.00 H new ATOM 0 HA LYS A 312 8.529 -22.909 -0.475 1.00 25.00 H new ATOM 0 HB2 LYS A 312 7.736 -20.049 0.061 1.00 25.00 H new ATOM 0 HB3 LYS A 312 6.431 -21.217 0.124 1.00 25.00 H new ATOM 0 HG2 LYS A 312 8.892 -21.071 1.892 1.00 25.00 H new ATOM 0 HG3 LYS A 312 7.212 -20.913 2.365 1.00 25.00 H new ATOM 0 HD2 LYS A 312 8.694 -23.452 1.568 1.00 25.00 H new ATOM 0 HD3 LYS A 312 7.961 -23.080 3.115 1.00 25.00 H new ATOM 0 HE2 LYS A 312 6.465 -23.661 0.515 1.00 25.00 H new ATOM 0 HE3 LYS A 312 6.634 -24.757 1.871 1.00 25.00 H new ATOM 0 HZ1 LYS A 312 4.468 -23.445 1.595 1.00 25.00 H new ATOM 0 HZ2 LYS A 312 5.144 -23.557 3.148 1.00 25.00 H new ATOM 0 HZ3 LYS A 312 5.325 -22.132 2.244 1.00 25.00 H new ATOM 281 N GLU A 313 6.963 -21.194 -2.795 1.00 25.00 N ATOM 282 CA GLU A 313 5.940 -21.319 -3.833 1.00 25.00 C ATOM 283 C GLU A 313 6.231 -22.505 -4.757 1.00 25.00 C ATOM 284 O GLU A 313 5.346 -23.297 -5.060 1.00 25.00 O ATOM 285 CB GLU A 313 5.848 -20.026 -4.639 1.00 25.00 C ATOM 286 CG GLU A 313 4.712 -19.132 -4.153 1.00 25.00 C ATOM 287 CD GLU A 313 4.703 -17.751 -4.811 1.00 25.00 C ATOM 288 OE1 GLU A 313 5.573 -17.477 -5.666 1.00 25.00 O ATOM 289 OE2 GLU A 313 3.881 -16.903 -4.388 1.00 25.00 O ATOM 0 H GLU A 313 7.467 -20.307 -2.800 1.00 25.00 H new ATOM 0 HA GLU A 313 4.982 -21.502 -3.346 1.00 25.00 H new ATOM 0 HB2 GLU A 313 6.792 -19.485 -4.567 1.00 25.00 H new ATOM 0 HB3 GLU A 313 5.697 -20.265 -5.692 1.00 25.00 H new ATOM 0 HG2 GLU A 313 3.761 -19.626 -4.350 1.00 25.00 H new ATOM 0 HG3 GLU A 313 4.791 -19.011 -3.073 1.00 25.00 H new ATOM 296 N LEU A 314 7.490 -22.668 -5.142 1.00 25.00 N ATOM 297 CA LEU A 314 7.886 -23.805 -5.980 1.00 25.00 C ATOM 298 C LEU A 314 7.898 -25.079 -5.138 1.00 25.00 C ATOM 299 O LEU A 314 7.697 -26.182 -5.639 1.00 25.00 O ATOM 300 CB LEU A 314 9.285 -23.576 -6.578 1.00 25.00 C ATOM 301 CG LEU A 314 9.419 -22.726 -7.862 1.00 25.00 C ATOM 302 CD1 LEU A 314 8.669 -23.381 -9.029 1.00 25.00 C ATOM 303 CD2 LEU A 314 8.934 -21.283 -7.686 1.00 25.00 C ATOM 0 H LEU A 314 8.252 -22.037 -4.893 1.00 25.00 H new ATOM 0 HA LEU A 314 7.168 -23.905 -6.794 1.00 25.00 H new ATOM 0 HB2 LEU A 314 9.900 -23.109 -5.808 1.00 25.00 H new ATOM 0 HB3 LEU A 314 9.720 -24.554 -6.784 1.00 25.00 H new ATOM 0 HG LEU A 314 10.486 -22.684 -8.083 1.00 25.00 H new ATOM 0 HD11 LEU A 314 8.777 -22.766 -9.922 1.00 25.00 H new ATOM 0 HD12 LEU A 314 9.084 -24.371 -9.218 1.00 25.00 H new ATOM 0 HD13 LEU A 314 7.612 -23.472 -8.777 1.00 25.00 H new ATOM 0 HD21 LEU A 314 9.056 -20.741 -8.624 1.00 25.00 H new ATOM 0 HD22 LEU A 314 7.882 -21.285 -7.402 1.00 25.00 H new ATOM 0 HD23 LEU A 314 9.519 -20.795 -6.907 1.00 25.00 H new ATOM 315 N GLY A 315 8.111 -24.909 -3.842 1.00 25.00 N ATOM 316 CA GLY A 315 8.120 -26.030 -2.919 1.00 25.00 C ATOM 317 C GLY A 315 6.765 -26.689 -2.764 1.00 25.00 C ATOM 318 O GLY A 315 6.700 -27.862 -2.417 1.00 25.00 O ATOM 0 H GLY A 315 8.280 -24.002 -3.406 1.00 25.00 H new ATOM 0 HA2 GLY A 315 8.839 -26.772 -3.266 1.00 25.00 H new ATOM 0 HA3 GLY A 315 8.463 -25.686 -1.943 1.00 25.00 H new ATOM 322 N GLU A 316 5.684 -25.963 -3.033 1.00 25.00 N ATOM 323 CA GLU A 316 4.342 -26.543 -2.929 1.00 25.00 C ATOM 324 C GLU A 316 4.164 -27.616 -3.988 1.00 25.00 C ATOM 325 O GLU A 316 3.545 -28.642 -3.745 1.00 25.00 O ATOM 326 CB GLU A 316 3.245 -25.492 -3.152 1.00 25.00 C ATOM 327 CG GLU A 316 3.275 -24.288 -2.221 1.00 25.00 C ATOM 328 CD GLU A 316 3.166 -24.650 -0.738 1.00 25.00 C ATOM 329 OE1 GLU A 316 2.599 -25.709 -0.394 1.00 25.00 O ATOM 330 OE2 GLU A 316 3.650 -23.848 0.098 1.00 25.00 O ATOM 0 H GLU A 316 5.705 -24.985 -3.321 1.00 25.00 H new ATOM 0 HA GLU A 316 4.250 -26.954 -1.924 1.00 25.00 H new ATOM 0 HB2 GLU A 316 3.316 -25.134 -4.179 1.00 25.00 H new ATOM 0 HB3 GLU A 316 2.276 -25.980 -3.051 1.00 25.00 H new ATOM 0 HG2 GLU A 316 4.202 -23.738 -2.384 1.00 25.00 H new ATOM 0 HG3 GLU A 316 2.456 -23.618 -2.483 1.00 25.00 H new ATOM 337 N LEU A 317 4.710 -27.354 -5.169 1.00 25.00 N ATOM 338 CA LEU A 317 4.568 -28.246 -6.321 1.00 25.00 C ATOM 339 C LEU A 317 5.504 -29.436 -6.172 1.00 25.00 C ATOM 340 O LEU A 317 5.273 -30.514 -6.701 1.00 25.00 O ATOM 341 CB LEU A 317 4.928 -27.496 -7.613 1.00 25.00 C ATOM 342 CG LEU A 317 4.458 -26.034 -7.762 1.00 25.00 C ATOM 343 CD1 LEU A 317 4.902 -25.505 -9.124 1.00 25.00 C ATOM 344 CD2 LEU A 317 2.949 -25.873 -7.611 1.00 25.00 C ATOM 0 H LEU A 317 5.264 -26.519 -5.359 1.00 25.00 H new ATOM 0 HA LEU A 317 3.535 -28.590 -6.369 1.00 25.00 H new ATOM 0 HB2 LEU A 317 6.013 -27.509 -7.714 1.00 25.00 H new ATOM 0 HB3 LEU A 317 4.523 -28.063 -8.451 1.00 25.00 H new ATOM 0 HG LEU A 317 4.914 -25.460 -6.956 1.00 25.00 H new ATOM 0 HD11 LEU A 317 4.574 -24.472 -9.238 1.00 25.00 H new ATOM 0 HD12 LEU A 317 5.989 -25.550 -9.195 1.00 25.00 H new ATOM 0 HD13 LEU A 317 4.461 -26.115 -9.913 1.00 25.00 H new ATOM 0 HD21 LEU A 317 2.682 -24.823 -7.726 1.00 25.00 H new ATOM 0 HD22 LEU A 317 2.442 -26.462 -8.375 1.00 25.00 H new ATOM 0 HD23 LEU A 317 2.643 -26.219 -6.624 1.00 25.00 H new ATOM 356 N ARG A 318 6.577 -29.210 -5.425 1.00 25.00 N ATOM 357 CA ARG A 318 7.603 -30.224 -5.171 1.00 25.00 C ATOM 358 C ARG A 318 7.075 -31.383 -4.324 1.00 25.00 C ATOM 359 O ARG A 318 7.742 -32.402 -4.165 1.00 25.00 O ATOM 360 CB ARG A 318 8.816 -29.592 -4.500 1.00 25.00 C ATOM 361 CG ARG A 318 10.109 -30.301 -4.845 1.00 25.00 C ATOM 362 CD ARG A 318 11.126 -30.155 -3.729 1.00 25.00 C ATOM 363 NE ARG A 318 12.290 -31.026 -3.959 1.00 25.00 N ATOM 364 CZ ARG A 318 12.328 -32.334 -3.709 1.00 25.00 C ATOM 365 NH1 ARG A 318 11.300 -32.996 -3.240 1.00 25.00 N ATOM 366 NH2 ARG A 318 13.431 -32.989 -3.948 1.00 25.00 N ATOM 0 H ARG A 318 6.765 -28.315 -4.974 1.00 25.00 H new ATOM 0 HA ARG A 318 7.897 -30.635 -6.137 1.00 25.00 H new ATOM 0 HB2 ARG A 318 8.888 -28.546 -4.800 1.00 25.00 H new ATOM 0 HB3 ARG A 318 8.676 -29.605 -3.419 1.00 25.00 H new ATOM 0 HG2 ARG A 318 9.911 -31.358 -5.025 1.00 25.00 H new ATOM 0 HG3 ARG A 318 10.517 -29.891 -5.769 1.00 25.00 H new ATOM 0 HD2 ARG A 318 11.452 -29.117 -3.662 1.00 25.00 H new ATOM 0 HD3 ARG A 318 10.663 -30.406 -2.775 1.00 25.00 H new ATOM 0 HE ARG A 318 13.133 -30.595 -4.339 1.00 25.00 H new ATOM 0 HH11 ARG A 318 10.423 -32.510 -3.051 1.00 25.00 H new ATOM 0 HH12 ARG A 318 11.376 -33.998 -3.064 1.00 25.00 H new ATOM 0 HH21 ARG A 318 14.245 -32.499 -4.320 1.00 25.00 H new ATOM 0 HH22 ARG A 318 13.479 -33.991 -3.763 1.00 25.00 H new ATOM 380 N LYS A 319 5.918 -31.180 -3.711 1.00 25.00 N ATOM 381 CA LYS A 319 5.253 -32.221 -2.926 1.00 25.00 C ATOM 382 C LYS A 319 4.847 -33.371 -3.859 1.00 25.00 C ATOM 383 O LYS A 319 4.853 -34.527 -3.437 1.00 25.00 O ATOM 384 CB LYS A 319 4.037 -31.605 -2.241 1.00 25.00 C ATOM 385 CG LYS A 319 3.144 -32.576 -1.479 1.00 25.00 C ATOM 386 CD LYS A 319 1.967 -31.859 -0.790 1.00 25.00 C ATOM 387 CE LYS A 319 0.859 -31.419 -1.773 1.00 25.00 C ATOM 388 NZ LYS A 319 1.149 -30.133 -2.503 1.00 25.00 N ATOM 0 H LYS A 319 5.412 -30.295 -3.741 1.00 25.00 H new ATOM 0 HA LYS A 319 5.920 -32.623 -2.163 1.00 25.00 H new ATOM 0 HB2 LYS A 319 4.383 -30.839 -1.548 1.00 25.00 H new ATOM 0 HB3 LYS A 319 3.434 -31.102 -2.997 1.00 25.00 H new ATOM 0 HG2 LYS A 319 2.758 -33.329 -2.166 1.00 25.00 H new ATOM 0 HG3 LYS A 319 3.736 -33.102 -0.730 1.00 25.00 H new ATOM 0 HD2 LYS A 319 1.535 -32.522 -0.040 1.00 25.00 H new ATOM 0 HD3 LYS A 319 2.343 -30.983 -0.262 1.00 25.00 H new ATOM 0 HE2 LYS A 319 0.704 -32.211 -2.505 1.00 25.00 H new ATOM 0 HE3 LYS A 319 -0.075 -31.307 -1.222 1.00 25.00 H new ATOM 0 HZ1 LYS A 319 0.254 -29.689 -2.793 1.00 25.00 H new ATOM 0 HZ2 LYS A 319 1.668 -29.487 -1.875 1.00 25.00 H new ATOM 0 HZ3 LYS A 319 1.725 -30.334 -3.345 1.00 25.00 H new ATOM 402 N GLU A 320 4.605 -33.030 -5.127 1.00 25.00 N ATOM 403 CA GLU A 320 4.338 -33.978 -6.228 1.00 25.00 C ATOM 404 C GLU A 320 3.036 -34.810 -6.090 1.00 25.00 C ATOM 405 O GLU A 320 2.491 -34.974 -4.999 1.00 25.00 O ATOM 406 CB GLU A 320 5.566 -34.899 -6.441 1.00 25.00 C ATOM 407 CG GLU A 320 6.721 -34.211 -7.168 1.00 25.00 C ATOM 408 CD GLU A 320 7.902 -35.152 -7.405 1.00 25.00 C ATOM 409 OE1 GLU A 320 7.702 -36.217 -8.038 1.00 25.00 O ATOM 410 OE2 GLU A 320 9.038 -34.820 -6.980 1.00 25.00 O ATOM 0 H GLU A 320 4.587 -32.057 -5.433 1.00 25.00 H new ATOM 0 HA GLU A 320 4.169 -33.360 -7.109 1.00 25.00 H new ATOM 0 HB2 GLU A 320 5.917 -35.255 -5.472 1.00 25.00 H new ATOM 0 HB3 GLU A 320 5.259 -35.776 -7.011 1.00 25.00 H new ATOM 0 HG2 GLU A 320 6.368 -33.827 -8.125 1.00 25.00 H new ATOM 0 HG3 GLU A 320 7.055 -33.353 -6.584 1.00 25.00 H new ATOM 417 N PRO A 321 2.511 -35.355 -7.216 1.00 25.00 N ATOM 418 CA PRO A 321 2.966 -35.289 -8.618 1.00 25.00 C ATOM 419 C PRO A 321 2.686 -33.961 -9.340 1.00 25.00 C ATOM 420 O PRO A 321 3.579 -33.394 -9.947 1.00 25.00 O ATOM 421 CB PRO A 321 2.215 -36.451 -9.272 1.00 25.00 C ATOM 422 CG PRO A 321 0.948 -36.567 -8.499 1.00 25.00 C ATOM 423 CD PRO A 321 1.303 -36.197 -7.076 1.00 25.00 C ATOM 0 HA PRO A 321 4.052 -35.355 -8.677 1.00 25.00 H new ATOM 0 HB2 PRO A 321 2.019 -36.252 -10.326 1.00 25.00 H new ATOM 0 HB3 PRO A 321 2.794 -37.373 -9.224 1.00 25.00 H new ATOM 0 HG2 PRO A 321 0.183 -35.901 -8.898 1.00 25.00 H new ATOM 0 HG3 PRO A 321 0.548 -37.579 -8.552 1.00 25.00 H new ATOM 0 HD2 PRO A 321 0.492 -35.654 -6.591 1.00 25.00 H new ATOM 0 HD3 PRO A 321 1.501 -37.082 -6.471 1.00 25.00 H new ATOM 431 N SER A 322 1.441 -33.500 -9.323 1.00 25.00 N ATOM 432 CA SER A 322 1.071 -32.227 -9.958 1.00 25.00 C ATOM 433 C SER A 322 1.313 -31.051 -9.014 1.00 25.00 C ATOM 434 O SER A 322 1.904 -30.036 -9.377 1.00 25.00 O ATOM 435 CB SER A 322 -0.401 -32.260 -10.374 1.00 25.00 C ATOM 436 OG SER A 322 -0.750 -31.108 -11.119 1.00 25.00 O ATOM 0 H SER A 322 0.663 -33.986 -8.876 1.00 25.00 H new ATOM 0 HA SER A 322 1.697 -32.094 -10.840 1.00 25.00 H new ATOM 0 HB2 SER A 322 -0.593 -33.153 -10.969 1.00 25.00 H new ATOM 0 HB3 SER A 322 -1.031 -32.327 -9.487 1.00 25.00 H new ATOM 0 HG SER A 322 -1.695 -31.157 -11.373 1.00 25.00 H new ATOM 442 N LEU A 323 0.787 -31.204 -7.806 1.00 25.00 N ATOM 443 CA LEU A 323 0.863 -30.208 -6.754 1.00 25.00 C ATOM 444 C LEU A 323 1.024 -31.007 -5.482 1.00 25.00 C ATOM 445 O LEU A 323 0.027 -31.613 -5.033 1.00 25.00 O ATOM 446 CB LEU A 323 -0.430 -29.374 -6.714 1.00 25.00 C ATOM 447 CG LEU A 323 -0.627 -28.464 -5.491 1.00 25.00 C ATOM 448 CD1 LEU A 323 0.458 -27.415 -5.369 1.00 25.00 C ATOM 449 CD2 LEU A 323 -1.990 -27.787 -5.583 1.00 25.00 C ATOM 450 OXT LEU A 323 2.140 -31.041 -4.961 1.00 25.00 O ATOM 0 H LEU A 323 0.284 -32.046 -7.527 1.00 25.00 H new ATOM 0 HA LEU A 323 1.683 -29.505 -6.903 1.00 25.00 H new ATOM 0 HB2 LEU A 323 -0.462 -28.753 -7.609 1.00 25.00 H new ATOM 0 HB3 LEU A 323 -1.277 -30.057 -6.770 1.00 25.00 H new ATOM 0 HG LEU A 323 -0.570 -29.090 -4.600 1.00 25.00 H new ATOM 0 HD11 LEU A 323 0.271 -26.799 -4.489 1.00 25.00 H new ATOM 0 HD12 LEU A 323 1.427 -27.904 -5.271 1.00 25.00 H new ATOM 0 HD13 LEU A 323 0.457 -26.786 -6.259 1.00 25.00 H new ATOM 0 HD21 LEU A 323 -2.134 -27.140 -4.717 1.00 25.00 H new ATOM 0 HD22 LEU A 323 -2.039 -27.190 -6.494 1.00 25.00 H new ATOM 0 HD23 LEU A 323 -2.772 -28.546 -5.604 1.00 25.00 H new TER 462 LEU A 323