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 -34:sc= 0.205 USER MOD Single : A 299 ASN : amide:sc= -0.0332 K(o=-0.033,f=-1.8) 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 307 LYS NZ :NH3+ -131:sc= 0.129 (180deg=-0.953!) USER MOD Single : A 308 LYS NZ :NH3+ -167:sc= -0.0203 (180deg=-0.191) USER MOD Single : A 312 LYS NZ :NH3+ 146:sc= 0.35 (180deg=-0.0738) USER MOD Single : A 319 LYS NZ :NH3+ -152:sc= 0.172 (180deg=-0.418) USER MOD Single : A 322 SER OG : rot 180:sc= 0.091 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 298 14.292 0.062 4.919 1.00 25.00 N ATOM 2 CA THR A 298 15.308 -0.322 3.900 1.00 25.00 C ATOM 3 C THR A 298 14.670 -1.146 2.792 1.00 25.00 C ATOM 4 O THR A 298 13.781 -1.955 3.048 1.00 25.00 O ATOM 5 CB THR A 298 16.434 -1.149 4.555 1.00 25.00 C ATOM 6 OG1 THR A 298 15.858 -2.231 5.287 1.00 25.00 O ATOM 7 CG2 THR A 298 17.256 -0.306 5.520 1.00 25.00 C ATOM 0 HA THR A 298 15.723 0.592 3.476 1.00 25.00 H new ATOM 0 HB THR A 298 17.086 -1.514 3.761 1.00 25.00 H new ATOM 0 HG1 THR A 298 15.004 -1.946 5.674 1.00 25.00 H new ATOM 0 HG21 THR A 298 18.040 -0.920 5.963 1.00 25.00 H new ATOM 0 HG22 THR A 298 17.708 0.527 4.981 1.00 25.00 H new ATOM 0 HG23 THR A 298 16.609 0.080 6.308 1.00 25.00 H new ATOM 17 N ASN A 299 15.096 -0.926 1.554 1.00 25.00 N ATOM 18 CA ASN A 299 14.450 -1.546 0.383 1.00 25.00 C ATOM 19 C ASN A 299 14.607 -3.065 0.322 1.00 25.00 C ATOM 20 O ASN A 299 13.793 -3.754 -0.291 1.00 25.00 O ATOM 21 CB ASN A 299 14.997 -0.925 -0.914 1.00 25.00 C ATOM 22 CG ASN A 299 14.613 0.533 -1.071 1.00 25.00 C ATOM 23 OD1 ASN A 299 14.075 1.137 -0.160 1.00 25.00 O ATOM 24 ND2 ASN A 299 14.907 1.101 -2.206 1.00 25.00 N ATOM 0 H ASN A 299 15.887 -0.323 1.326 1.00 25.00 H new ATOM 0 HA ASN A 299 13.384 -1.344 0.488 1.00 25.00 H new ATOM 0 HB2 ASN A 299 16.083 -1.014 -0.925 1.00 25.00 H new ATOM 0 HB3 ASN A 299 14.623 -1.489 -1.768 1.00 25.00 H new ATOM 0 HD21 ASN A 299 14.687 2.086 -2.356 1.00 25.00 H new ATOM 0 HD22 ASN A 299 15.358 0.561 -2.945 1.00 25.00 H new ATOM 31 N ARG A 300 15.627 -3.594 0.992 1.00 25.00 N ATOM 32 CA ARG A 300 15.876 -5.044 1.021 1.00 25.00 C ATOM 33 C ARG A 300 14.669 -5.839 1.531 1.00 25.00 C ATOM 34 O ARG A 300 14.481 -6.985 1.144 1.00 25.00 O ATOM 35 CB ARG A 300 17.102 -5.365 1.895 1.00 25.00 C ATOM 36 CG ARG A 300 18.442 -4.871 1.320 1.00 25.00 C ATOM 37 CD ARG A 300 19.623 -5.321 2.198 1.00 25.00 C ATOM 38 NE ARG A 300 20.922 -4.863 1.665 1.00 25.00 N ATOM 39 CZ ARG A 300 22.106 -5.071 2.240 1.00 25.00 C ATOM 40 NH1 ARG A 300 22.236 -5.723 3.370 1.00 25.00 N ATOM 41 NH2 ARG A 300 23.184 -4.614 1.663 1.00 25.00 N ATOM 0 H ARG A 300 16.300 -3.044 1.526 1.00 25.00 H new ATOM 0 HA ARG A 300 16.064 -5.346 -0.009 1.00 25.00 H new ATOM 0 HB2 ARG A 300 16.957 -4.920 2.879 1.00 25.00 H new ATOM 0 HB3 ARG A 300 17.158 -6.444 2.038 1.00 25.00 H new ATOM 0 HG2 ARG A 300 18.570 -5.255 0.308 1.00 25.00 H new ATOM 0 HG3 ARG A 300 18.432 -3.783 1.249 1.00 25.00 H new ATOM 0 HD2 ARG A 300 19.490 -4.934 3.208 1.00 25.00 H new ATOM 0 HD3 ARG A 300 19.625 -6.409 2.271 1.00 25.00 H new ATOM 0 HE ARG A 300 20.912 -4.346 0.786 1.00 25.00 H new ATOM 0 HH11 ARG A 300 21.412 -6.093 3.843 1.00 25.00 H new ATOM 0 HH12 ARG A 300 23.162 -5.860 3.776 1.00 25.00 H new ATOM 0 HH21 ARG A 300 23.114 -4.104 0.782 1.00 25.00 H new ATOM 0 HH22 ARG A 300 24.096 -4.767 2.093 1.00 25.00 H new ATOM 55 N ARG A 301 13.833 -5.222 2.364 1.00 25.00 N ATOM 56 CA ARG A 301 12.644 -5.899 2.905 1.00 25.00 C ATOM 57 C ARG A 301 11.697 -6.387 1.803 1.00 25.00 C ATOM 58 O ARG A 301 11.113 -7.458 1.925 1.00 25.00 O ATOM 59 CB ARG A 301 11.898 -4.958 3.866 1.00 25.00 C ATOM 60 CG ARG A 301 10.833 -5.662 4.723 1.00 25.00 C ATOM 61 CD ARG A 301 10.190 -4.699 5.729 1.00 25.00 C ATOM 62 NE ARG A 301 9.267 -5.400 6.643 1.00 25.00 N ATOM 63 CZ ARG A 301 8.562 -4.826 7.617 1.00 25.00 C ATOM 64 NH1 ARG A 301 8.616 -3.539 7.858 1.00 25.00 N ATOM 65 NH2 ARG A 301 7.789 -5.565 8.364 1.00 25.00 N ATOM 0 H ARG A 301 13.951 -4.260 2.681 1.00 25.00 H new ATOM 0 HA ARG A 301 12.989 -6.781 3.445 1.00 25.00 H new ATOM 0 HB2 ARG A 301 12.622 -4.478 4.525 1.00 25.00 H new ATOM 0 HB3 ARG A 301 11.421 -4.167 3.287 1.00 25.00 H new ATOM 0 HG2 ARG A 301 10.062 -6.080 4.075 1.00 25.00 H new ATOM 0 HG3 ARG A 301 11.288 -6.496 5.257 1.00 25.00 H new ATOM 0 HD2 ARG A 301 10.970 -4.204 6.308 1.00 25.00 H new ATOM 0 HD3 ARG A 301 9.649 -3.920 5.192 1.00 25.00 H new ATOM 0 HE ARG A 301 9.160 -6.407 6.519 1.00 25.00 H new ATOM 0 HH11 ARG A 301 9.214 -2.938 7.290 1.00 25.00 H new ATOM 0 HH12 ARG A 301 8.060 -3.138 8.613 1.00 25.00 H new ATOM 0 HH21 ARG A 301 7.730 -6.570 8.199 1.00 25.00 H new ATOM 0 HH22 ARG A 301 7.244 -5.138 9.113 1.00 25.00 H new ATOM 79 N LYS A 302 11.564 -5.625 0.722 1.00 25.00 N ATOM 80 CA LYS A 302 10.684 -6.023 -0.387 1.00 25.00 C ATOM 81 C LYS A 302 11.192 -7.308 -1.023 1.00 25.00 C ATOM 82 O LYS A 302 10.443 -8.259 -1.182 1.00 25.00 O ATOM 83 CB LYS A 302 10.592 -4.904 -1.442 1.00 25.00 C ATOM 84 CG LYS A 302 9.647 -5.246 -2.599 1.00 25.00 C ATOM 85 CD LYS A 302 9.485 -4.107 -3.606 1.00 25.00 C ATOM 86 CE LYS A 302 8.511 -4.524 -4.727 1.00 25.00 C ATOM 87 NZ LYS A 302 8.321 -3.457 -5.780 1.00 25.00 N ATOM 0 H LYS A 302 12.046 -4.737 0.584 1.00 25.00 H new ATOM 0 HA LYS A 302 9.685 -6.197 0.012 1.00 25.00 H new ATOM 0 HB2 LYS A 302 10.252 -3.987 -0.962 1.00 25.00 H new ATOM 0 HB3 LYS A 302 11.587 -4.705 -1.840 1.00 25.00 H new ATOM 0 HG2 LYS A 302 10.023 -6.128 -3.117 1.00 25.00 H new ATOM 0 HG3 LYS A 302 8.669 -5.506 -2.195 1.00 25.00 H new ATOM 0 HD2 LYS A 302 9.111 -3.216 -3.102 1.00 25.00 H new ATOM 0 HD3 LYS A 302 10.454 -3.848 -4.033 1.00 25.00 H new ATOM 0 HE2 LYS A 302 8.882 -5.432 -5.202 1.00 25.00 H new ATOM 0 HE3 LYS A 302 7.544 -4.767 -4.287 1.00 25.00 H new ATOM 0 HZ1 LYS A 302 7.657 -3.798 -6.504 1.00 25.00 H new ATOM 0 HZ2 LYS A 302 7.939 -2.597 -5.338 1.00 25.00 H new ATOM 0 HZ3 LYS A 302 9.236 -3.241 -6.224 1.00 25.00 H new HETATM 101 N SEP A 303 12.469 -7.339 -1.356 1.00 25.00 N HETATM 102 CA SEP A 303 13.061 -8.514 -1.993 1.00 25.00 C HETATM 103 CB SEP A 303 14.510 -8.224 -2.348 1.00 25.00 C HETATM 104 OG SEP A 303 15.125 -9.337 -2.968 1.00 25.00 O HETATM 105 C SEP A 303 13.014 -9.720 -1.069 1.00 25.00 C HETATM 106 O SEP A 303 12.709 -10.825 -1.500 1.00 25.00 O HETATM 107 P SEP A 303 14.468 -9.564 -4.406 1.00 25.00 P HETATM 108 O1P SEP A 303 14.659 -8.417 -5.196 1.00 0.00 O HETATM 109 O2P SEP A 303 15.073 -10.669 -5.030 1.00 0.00 O HETATM 110 O3P SEP A 303 13.090 -9.807 -4.259 1.00 0.00 O HETATM 0 HB3 SEP A 303 14.557 -7.363 -3.015 1.00 25.00 H new HETATM 0 HB2 SEP A 303 15.061 -7.959 -1.446 1.00 25.00 H new HETATM 0 HA SEP A 303 12.487 -8.737 -2.892 1.00 25.00 H new HETATM 0 H SEP A 303 13.029 -6.498 -1.216 1.00 25.00 H new ATOM 115 N GLY A 304 13.282 -9.493 0.211 1.00 25.00 N ATOM 116 CA GLY A 304 13.304 -10.577 1.179 1.00 25.00 C ATOM 117 C GLY A 304 11.989 -11.320 1.296 1.00 25.00 C ATOM 118 O GLY A 304 11.984 -12.508 1.612 1.00 25.00 O ATOM 0 H GLY A 304 13.486 -8.572 0.599 1.00 25.00 H new ATOM 0 HA2 GLY A 304 14.086 -11.284 0.901 1.00 25.00 H new ATOM 0 HA3 GLY A 304 13.571 -10.174 2.156 1.00 25.00 H new ATOM 122 N LYS A 305 10.877 -10.654 1.004 1.00 25.00 N ATOM 123 CA LYS A 305 9.576 -11.336 1.035 1.00 25.00 C ATOM 124 C LYS A 305 9.544 -12.379 -0.066 1.00 25.00 C ATOM 125 O LYS A 305 9.325 -13.554 0.189 1.00 25.00 O ATOM 126 CB LYS A 305 8.406 -10.356 0.841 1.00 25.00 C ATOM 127 CG LYS A 305 7.035 -11.067 0.746 1.00 25.00 C ATOM 128 CD LYS A 305 5.893 -10.090 0.469 1.00 25.00 C ATOM 129 CE LYS A 305 4.598 -10.831 0.070 1.00 25.00 C ATOM 130 NZ LYS A 305 4.045 -11.733 1.153 1.00 25.00 N ATOM 0 H LYS A 305 10.842 -9.667 0.748 1.00 25.00 H new ATOM 0 HA LYS A 305 9.459 -11.800 2.014 1.00 25.00 H new ATOM 0 HB2 LYS A 305 8.387 -9.651 1.672 1.00 25.00 H new ATOM 0 HB3 LYS A 305 8.572 -9.775 -0.066 1.00 25.00 H new ATOM 0 HG2 LYS A 305 7.070 -11.815 -0.046 1.00 25.00 H new ATOM 0 HG3 LYS A 305 6.838 -11.598 1.677 1.00 25.00 H new ATOM 0 HD2 LYS A 305 5.708 -9.484 1.356 1.00 25.00 H new ATOM 0 HD3 LYS A 305 6.183 -9.407 -0.329 1.00 25.00 H new ATOM 0 HE2 LYS A 305 3.839 -10.096 -0.199 1.00 25.00 H new ATOM 0 HE3 LYS A 305 4.793 -11.428 -0.821 1.00 25.00 H new ATOM 0 HZ1 LYS A 305 3.178 -12.194 0.811 1.00 25.00 H new ATOM 0 HZ2 LYS A 305 4.751 -12.458 1.395 1.00 25.00 H new ATOM 0 HZ3 LYS A 305 3.826 -11.167 1.998 1.00 25.00 H new ATOM 144 N TYR A 306 9.744 -11.939 -1.295 1.00 25.00 N ATOM 145 CA TYR A 306 9.629 -12.826 -2.445 1.00 25.00 C ATOM 146 C TYR A 306 10.693 -13.885 -2.455 1.00 25.00 C ATOM 147 O TYR A 306 10.445 -14.994 -2.862 1.00 25.00 O ATOM 148 CB TYR A 306 9.728 -12.027 -3.726 1.00 25.00 C ATOM 149 CG TYR A 306 8.735 -10.909 -3.771 1.00 25.00 C ATOM 150 CD1 TYR A 306 7.360 -11.169 -3.957 1.00 25.00 C ATOM 151 CD2 TYR A 306 9.155 -9.579 -3.612 1.00 25.00 C ATOM 152 CE1 TYR A 306 6.421 -10.103 -4.014 1.00 25.00 C ATOM 153 CE2 TYR A 306 8.219 -8.514 -3.668 1.00 25.00 C ATOM 154 CZ TYR A 306 6.865 -8.785 -3.874 1.00 25.00 C ATOM 155 OH TYR A 306 5.978 -7.742 -3.938 1.00 25.00 O ATOM 0 H TYR A 306 9.986 -10.975 -1.525 1.00 25.00 H new ATOM 0 HA TYR A 306 8.659 -13.317 -2.372 1.00 25.00 H new ATOM 0 HB2 TYR A 306 10.735 -11.621 -3.822 1.00 25.00 H new ATOM 0 HB3 TYR A 306 9.568 -12.688 -4.578 1.00 25.00 H new ATOM 0 HD1 TYR A 306 7.018 -12.188 -4.057 1.00 25.00 H new ATOM 0 HD2 TYR A 306 10.200 -9.364 -3.445 1.00 25.00 H new ATOM 0 HE1 TYR A 306 5.372 -10.310 -4.164 1.00 25.00 H new ATOM 0 HE2 TYR A 306 8.554 -7.494 -3.551 1.00 25.00 H new ATOM 0 HH TYR A 306 6.459 -6.896 -3.819 1.00 25.00 H new ATOM 165 N LYS A 307 11.880 -13.551 -1.979 1.00 25.00 N ATOM 166 CA LYS A 307 12.975 -14.509 -1.952 1.00 25.00 C ATOM 167 C LYS A 307 12.649 -15.705 -1.054 1.00 25.00 C ATOM 168 O LYS A 307 13.084 -16.814 -1.317 1.00 25.00 O ATOM 169 CB LYS A 307 14.253 -13.799 -1.503 1.00 25.00 C ATOM 170 CG LYS A 307 15.540 -14.564 -1.850 1.00 25.00 C ATOM 171 CD LYS A 307 15.869 -14.484 -3.350 1.00 25.00 C ATOM 172 CE LYS A 307 16.966 -15.476 -3.746 1.00 25.00 C ATOM 173 NZ LYS A 307 16.456 -16.891 -3.743 1.00 25.00 N ATOM 0 H LYS A 307 12.111 -12.630 -1.608 1.00 25.00 H new ATOM 0 HA LYS A 307 13.126 -14.906 -2.956 1.00 25.00 H new ATOM 0 HB2 LYS A 307 14.291 -12.813 -1.965 1.00 25.00 H new ATOM 0 HB3 LYS A 307 14.212 -13.644 -0.425 1.00 25.00 H new ATOM 0 HG2 LYS A 307 16.371 -14.156 -1.274 1.00 25.00 H new ATOM 0 HG3 LYS A 307 15.431 -15.608 -1.558 1.00 25.00 H new ATOM 0 HD2 LYS A 307 14.969 -14.687 -3.931 1.00 25.00 H new ATOM 0 HD3 LYS A 307 16.188 -13.472 -3.599 1.00 25.00 H new ATOM 0 HE2 LYS A 307 17.343 -15.226 -4.738 1.00 25.00 H new ATOM 0 HE3 LYS A 307 17.804 -15.389 -3.055 1.00 25.00 H new ATOM 0 HZ1 LYS A 307 17.114 -17.496 -3.211 1.00 25.00 H new ATOM 0 HZ2 LYS A 307 15.518 -16.921 -3.295 1.00 25.00 H new ATOM 0 HZ3 LYS A 307 16.383 -17.236 -4.721 1.00 25.00 H new ATOM 187 N LYS A 308 11.838 -15.491 -0.024 1.00 25.00 N ATOM 188 CA LYS A 308 11.354 -16.608 0.795 1.00 25.00 C ATOM 189 C LYS A 308 10.227 -17.358 0.096 1.00 25.00 C ATOM 190 O LYS A 308 10.143 -18.571 0.190 1.00 25.00 O ATOM 191 CB LYS A 308 10.868 -16.120 2.159 1.00 25.00 C ATOM 192 CG LYS A 308 12.003 -15.838 3.126 1.00 25.00 C ATOM 193 CD LYS A 308 11.464 -15.479 4.508 1.00 25.00 C ATOM 194 CE LYS A 308 12.594 -15.321 5.528 1.00 25.00 C ATOM 195 NZ LYS A 308 13.309 -16.629 5.783 1.00 25.00 N ATOM 0 H LYS A 308 11.503 -14.572 0.265 1.00 25.00 H new ATOM 0 HA LYS A 308 12.194 -17.287 0.939 1.00 25.00 H new ATOM 0 HB2 LYS A 308 10.278 -15.213 2.025 1.00 25.00 H new ATOM 0 HB3 LYS A 308 10.206 -16.870 2.593 1.00 25.00 H new ATOM 0 HG2 LYS A 308 12.650 -16.713 3.199 1.00 25.00 H new ATOM 0 HG3 LYS A 308 12.615 -15.020 2.746 1.00 25.00 H new ATOM 0 HD2 LYS A 308 10.895 -14.551 4.448 1.00 25.00 H new ATOM 0 HD3 LYS A 308 10.775 -16.254 4.844 1.00 25.00 H new ATOM 0 HE2 LYS A 308 13.308 -14.581 5.167 1.00 25.00 H new ATOM 0 HE3 LYS A 308 12.187 -14.941 6.465 1.00 25.00 H new ATOM 0 HZ1 LYS A 308 13.911 -16.537 6.626 1.00 25.00 H new ATOM 0 HZ2 LYS A 308 12.609 -17.383 5.937 1.00 25.00 H new ATOM 0 HZ3 LYS A 308 13.899 -16.868 4.961 1.00 25.00 H new ATOM 209 N VAL A 309 9.359 -16.632 -0.590 1.00 25.00 N ATOM 210 CA VAL A 309 8.219 -17.243 -1.282 1.00 25.00 C ATOM 211 C VAL A 309 8.703 -18.098 -2.448 1.00 25.00 C ATOM 212 O VAL A 309 8.182 -19.163 -2.678 1.00 25.00 O ATOM 213 CB VAL A 309 7.221 -16.163 -1.781 1.00 25.00 C ATOM 214 CG1 VAL A 309 6.076 -16.786 -2.544 1.00 25.00 C ATOM 215 CG2 VAL A 309 6.643 -15.419 -0.604 1.00 25.00 C ATOM 0 H VAL A 309 9.416 -15.618 -0.687 1.00 25.00 H new ATOM 0 HA VAL A 309 7.696 -17.882 -0.570 1.00 25.00 H new ATOM 0 HB VAL A 309 7.769 -15.487 -2.437 1.00 25.00 H new ATOM 0 HG11 VAL A 309 5.395 -16.004 -2.880 1.00 25.00 H new ATOM 0 HG12 VAL A 309 6.465 -17.325 -3.408 1.00 25.00 H new ATOM 0 HG13 VAL A 309 5.541 -17.479 -1.895 1.00 25.00 H new ATOM 0 HG21 VAL A 309 5.944 -14.662 -0.960 1.00 25.00 H new ATOM 0 HG22 VAL A 309 6.120 -16.119 0.048 1.00 25.00 H new ATOM 0 HG23 VAL A 309 7.447 -14.937 -0.048 1.00 25.00 H new ATOM 225 N GLU A 310 9.768 -17.668 -3.103 1.00 25.00 N ATOM 226 CA GLU A 310 10.413 -18.426 -4.179 1.00 25.00 C ATOM 227 C GLU A 310 10.682 -19.868 -3.741 1.00 25.00 C ATOM 228 O GLU A 310 10.492 -20.812 -4.496 1.00 25.00 O ATOM 229 CB GLU A 310 11.739 -17.726 -4.496 1.00 25.00 C ATOM 230 CG GLU A 310 12.587 -18.339 -5.591 1.00 25.00 C ATOM 231 CD GLU A 310 14.002 -17.786 -5.540 1.00 25.00 C ATOM 232 OE1 GLU A 310 14.159 -16.543 -5.482 1.00 25.00 O ATOM 233 OE2 GLU A 310 14.959 -18.578 -5.404 1.00 25.00 O ATOM 0 H GLU A 310 10.219 -16.775 -2.906 1.00 25.00 H new ATOM 0 HA GLU A 310 9.766 -18.460 -5.055 1.00 25.00 H new ATOM 0 HB2 GLU A 310 11.522 -16.694 -4.771 1.00 25.00 H new ATOM 0 HB3 GLU A 310 12.334 -17.694 -3.583 1.00 25.00 H new ATOM 0 HG2 GLU A 310 12.609 -19.423 -5.478 1.00 25.00 H new ATOM 0 HG3 GLU A 310 12.143 -18.129 -6.564 1.00 25.00 H new ATOM 240 N ILE A 311 11.099 -20.018 -2.493 1.00 25.00 N ATOM 241 CA ILE A 311 11.418 -21.325 -1.941 1.00 25.00 C ATOM 242 C ILE A 311 10.156 -22.017 -1.407 1.00 25.00 C ATOM 243 O ILE A 311 10.067 -23.242 -1.409 1.00 25.00 O ATOM 244 CB ILE A 311 12.480 -21.178 -0.797 1.00 25.00 C ATOM 245 CG1 ILE A 311 13.721 -20.401 -1.306 1.00 25.00 C ATOM 246 CG2 ILE A 311 12.905 -22.562 -0.234 1.00 25.00 C ATOM 247 CD1 ILE A 311 14.491 -21.047 -2.494 1.00 25.00 C ATOM 0 H ILE A 311 11.225 -19.245 -1.840 1.00 25.00 H new ATOM 0 HA ILE A 311 11.833 -21.943 -2.737 1.00 25.00 H new ATOM 0 HB ILE A 311 12.018 -20.615 0.014 1.00 25.00 H new ATOM 0 HG12 ILE A 311 13.402 -19.403 -1.606 1.00 25.00 H new ATOM 0 HG13 ILE A 311 14.414 -20.278 -0.474 1.00 25.00 H new ATOM 0 HG21 ILE A 311 13.642 -22.422 0.557 1.00 25.00 H new ATOM 0 HG22 ILE A 311 12.032 -23.074 0.170 1.00 25.00 H new ATOM 0 HG23 ILE A 311 13.340 -23.162 -1.033 1.00 25.00 H new ATOM 0 HD11 ILE A 311 15.338 -20.417 -2.764 1.00 25.00 H new ATOM 0 HD12 ILE A 311 14.851 -22.033 -2.201 1.00 25.00 H new ATOM 0 HD13 ILE A 311 13.824 -21.144 -3.350 1.00 25.00 H new ATOM 259 N LYS A 312 9.181 -21.247 -0.933 1.00 25.00 N ATOM 260 CA LYS A 312 8.008 -21.814 -0.311 1.00 25.00 C ATOM 261 C LYS A 312 7.073 -22.387 -1.329 1.00 25.00 C ATOM 262 O LYS A 312 6.593 -23.491 -1.183 1.00 25.00 O ATOM 263 CB LYS A 312 7.269 -20.702 0.388 1.00 25.00 C ATOM 264 CG LYS A 312 6.266 -21.173 1.395 1.00 25.00 C ATOM 265 CD LYS A 312 5.232 -20.113 1.478 1.00 25.00 C ATOM 266 CE LYS A 312 4.006 -20.445 0.601 1.00 25.00 C ATOM 267 NZ LYS A 312 3.147 -21.594 1.069 1.00 25.00 N ATOM 0 H LYS A 312 9.188 -20.228 -0.972 1.00 25.00 H new ATOM 0 HA LYS A 312 8.327 -22.602 0.371 1.00 25.00 H new ATOM 0 HB2 LYS A 312 7.992 -20.056 0.886 1.00 25.00 H new ATOM 0 HB3 LYS A 312 6.760 -20.093 -0.359 1.00 25.00 H new ATOM 0 HG2 LYS A 312 5.826 -22.123 1.091 1.00 25.00 H new ATOM 0 HG3 LYS A 312 6.736 -21.335 2.365 1.00 25.00 H new ATOM 0 HD2 LYS A 312 4.917 -19.992 2.514 1.00 25.00 H new ATOM 0 HD3 LYS A 312 5.659 -19.161 1.162 1.00 25.00 H new ATOM 0 HE2 LYS A 312 3.381 -19.555 0.534 1.00 25.00 H new ATOM 0 HE3 LYS A 312 4.355 -20.666 -0.408 1.00 25.00 H new ATOM 0 HZ1 LYS A 312 2.152 -21.402 0.834 1.00 25.00 H new ATOM 0 HZ2 LYS A 312 3.452 -22.470 0.598 1.00 25.00 H new ATOM 0 HZ3 LYS A 312 3.244 -21.703 2.099 1.00 25.00 H new ATOM 281 N GLU A 313 6.774 -21.576 -2.329 1.00 25.00 N ATOM 282 CA GLU A 313 5.783 -21.923 -3.330 1.00 25.00 C ATOM 283 C GLU A 313 6.200 -23.208 -4.031 1.00 25.00 C ATOM 284 O GLU A 313 5.463 -24.183 -4.104 1.00 25.00 O ATOM 285 CB GLU A 313 5.683 -20.820 -4.349 1.00 25.00 C ATOM 286 CG GLU A 313 5.132 -19.592 -3.753 1.00 25.00 C ATOM 287 CD GLU A 313 3.715 -19.705 -3.224 1.00 25.00 C ATOM 288 OE1 GLU A 313 2.836 -20.239 -3.912 1.00 25.00 O ATOM 289 OE2 GLU A 313 3.487 -19.191 -2.101 1.00 25.00 O ATOM 0 H GLU A 313 7.209 -20.664 -2.469 1.00 25.00 H new ATOM 0 HA GLU A 313 4.817 -22.062 -2.844 1.00 25.00 H new ATOM 0 HB2 GLU A 313 6.670 -20.615 -4.764 1.00 25.00 H new ATOM 0 HB3 GLU A 313 5.050 -21.142 -5.176 1.00 25.00 H new ATOM 0 HG2 GLU A 313 5.783 -19.281 -2.936 1.00 25.00 H new ATOM 0 HG3 GLU A 313 5.160 -18.801 -4.502 1.00 25.00 H new ATOM 296 N LEU A 314 7.439 -23.196 -4.504 1.00 25.00 N ATOM 297 CA LEU A 314 8.020 -24.330 -5.210 1.00 25.00 C ATOM 298 C LEU A 314 8.120 -25.543 -4.296 1.00 25.00 C ATOM 299 O LEU A 314 8.042 -26.674 -4.748 1.00 25.00 O ATOM 300 CB LEU A 314 9.411 -23.941 -5.723 1.00 25.00 C ATOM 301 CG LEU A 314 10.144 -24.971 -6.604 1.00 25.00 C ATOM 302 CD1 LEU A 314 9.358 -25.303 -7.878 1.00 25.00 C ATOM 303 CD2 LEU A 314 11.520 -24.418 -6.975 1.00 25.00 C ATOM 0 H LEU A 314 8.070 -22.400 -4.409 1.00 25.00 H new ATOM 0 HA LEU A 314 7.377 -24.593 -6.050 1.00 25.00 H new ATOM 0 HB2 LEU A 314 9.316 -23.016 -6.291 1.00 25.00 H new ATOM 0 HB3 LEU A 314 10.041 -23.723 -4.861 1.00 25.00 H new ATOM 0 HG LEU A 314 10.244 -25.895 -6.034 1.00 25.00 H new ATOM 0 HD11 LEU A 314 9.913 -26.033 -8.468 1.00 25.00 H new ATOM 0 HD12 LEU A 314 8.386 -25.717 -7.609 1.00 25.00 H new ATOM 0 HD13 LEU A 314 9.215 -24.395 -8.464 1.00 25.00 H new ATOM 0 HD21 LEU A 314 12.046 -25.140 -7.599 1.00 25.00 H new ATOM 0 HD22 LEU A 314 11.401 -23.484 -7.524 1.00 25.00 H new ATOM 0 HD23 LEU A 314 12.095 -24.235 -6.067 1.00 25.00 H new ATOM 315 N GLY A 315 8.264 -25.301 -3.001 1.00 25.00 N ATOM 316 CA GLY A 315 8.350 -26.384 -2.040 1.00 25.00 C ATOM 317 C GLY A 315 7.080 -27.210 -1.956 1.00 25.00 C ATOM 318 O GLY A 315 7.146 -28.394 -1.643 1.00 25.00 O ATOM 0 H GLY A 315 8.323 -24.367 -2.595 1.00 25.00 H new ATOM 0 HA2 GLY A 315 9.182 -27.035 -2.309 1.00 25.00 H new ATOM 0 HA3 GLY A 315 8.573 -25.971 -1.056 1.00 25.00 H new ATOM 322 N GLU A 316 5.931 -26.612 -2.242 1.00 25.00 N ATOM 323 CA GLU A 316 4.666 -27.352 -2.204 1.00 25.00 C ATOM 324 C GLU A 316 4.497 -28.121 -3.508 1.00 25.00 C ATOM 325 O GLU A 316 4.117 -29.285 -3.514 1.00 25.00 O ATOM 326 CB GLU A 316 3.480 -26.402 -1.983 1.00 25.00 C ATOM 327 CG GLU A 316 3.785 -25.314 -0.959 1.00 25.00 C ATOM 328 CD GLU A 316 2.556 -24.749 -0.268 1.00 25.00 C ATOM 329 OE1 GLU A 316 1.480 -24.649 -0.885 1.00 25.00 O ATOM 330 OE2 GLU A 316 2.707 -24.304 0.901 1.00 25.00 O ATOM 0 H GLU A 316 5.843 -25.629 -2.500 1.00 25.00 H new ATOM 0 HA GLU A 316 4.689 -28.052 -1.369 1.00 25.00 H new ATOM 0 HB2 GLU A 316 3.209 -25.938 -2.931 1.00 25.00 H new ATOM 0 HB3 GLU A 316 2.615 -26.977 -1.651 1.00 25.00 H new ATOM 0 HG2 GLU A 316 4.459 -25.719 -0.204 1.00 25.00 H new ATOM 0 HG3 GLU A 316 4.315 -24.501 -1.456 1.00 25.00 H new ATOM 337 N LEU A 317 4.855 -27.476 -4.612 1.00 25.00 N ATOM 338 CA LEU A 317 4.769 -28.091 -5.941 1.00 25.00 C ATOM 339 C LEU A 317 5.715 -29.290 -6.037 1.00 25.00 C ATOM 340 O LEU A 317 5.457 -30.257 -6.746 1.00 25.00 O ATOM 341 CB LEU A 317 5.121 -27.060 -7.022 1.00 25.00 C ATOM 342 CG LEU A 317 3.967 -26.179 -7.548 1.00 25.00 C ATOM 343 CD1 LEU A 317 3.316 -25.293 -6.475 1.00 25.00 C ATOM 344 CD2 LEU A 317 4.504 -25.291 -8.673 1.00 25.00 C ATOM 0 H LEU A 317 5.211 -26.520 -4.617 1.00 25.00 H new ATOM 0 HA LEU A 317 3.748 -28.438 -6.098 1.00 25.00 H new ATOM 0 HB2 LEU A 317 5.896 -26.404 -6.626 1.00 25.00 H new ATOM 0 HB3 LEU A 317 5.556 -27.591 -7.869 1.00 25.00 H new ATOM 0 HG LEU A 317 3.188 -26.856 -7.899 1.00 25.00 H new ATOM 0 HD11 LEU A 317 2.515 -24.706 -6.925 1.00 25.00 H new ATOM 0 HD12 LEU A 317 2.905 -25.921 -5.685 1.00 25.00 H new ATOM 0 HD13 LEU A 317 4.065 -24.622 -6.053 1.00 25.00 H new ATOM 0 HD21 LEU A 317 3.700 -24.662 -9.055 1.00 25.00 H new ATOM 0 HD22 LEU A 317 5.306 -24.661 -8.288 1.00 25.00 H new ATOM 0 HD23 LEU A 317 4.889 -25.917 -9.478 1.00 25.00 H new ATOM 356 N ARG A 318 6.787 -29.237 -5.259 1.00 25.00 N ATOM 357 CA ARG A 318 7.785 -30.311 -5.182 1.00 25.00 C ATOM 358 C ARG A 318 7.200 -31.649 -4.717 1.00 25.00 C ATOM 359 O ARG A 318 7.813 -32.692 -4.910 1.00 25.00 O ATOM 360 CB ARG A 318 8.914 -29.876 -4.239 1.00 25.00 C ATOM 361 CG ARG A 318 10.128 -30.780 -4.255 1.00 25.00 C ATOM 362 CD ARG A 318 11.252 -30.194 -3.424 1.00 25.00 C ATOM 363 NE ARG A 318 12.413 -31.098 -3.414 1.00 25.00 N ATOM 364 CZ ARG A 318 13.343 -31.169 -4.361 1.00 25.00 C ATOM 365 NH1 ARG A 318 13.322 -30.406 -5.427 1.00 25.00 N ATOM 366 NH2 ARG A 318 14.311 -32.033 -4.234 1.00 25.00 N ATOM 0 H ARG A 318 6.996 -28.442 -4.655 1.00 25.00 H new ATOM 0 HA ARG A 318 8.164 -30.476 -6.190 1.00 25.00 H new ATOM 0 HB2 ARG A 318 9.225 -28.866 -4.507 1.00 25.00 H new ATOM 0 HB3 ARG A 318 8.524 -29.830 -3.222 1.00 25.00 H new ATOM 0 HG2 ARG A 318 9.859 -31.763 -3.868 1.00 25.00 H new ATOM 0 HG3 ARG A 318 10.466 -30.923 -5.281 1.00 25.00 H new ATOM 0 HD2 ARG A 318 11.543 -29.224 -3.828 1.00 25.00 H new ATOM 0 HD3 ARG A 318 10.907 -30.024 -2.404 1.00 25.00 H new ATOM 0 HE ARG A 318 12.512 -31.722 -2.614 1.00 25.00 H new ATOM 0 HH11 ARG A 318 12.572 -29.726 -5.553 1.00 25.00 H new ATOM 0 HH12 ARG A 318 14.055 -30.492 -6.131 1.00 25.00 H new ATOM 0 HH21 ARG A 318 14.347 -32.642 -3.417 1.00 25.00 H new ATOM 0 HH22 ARG A 318 15.032 -32.100 -4.952 1.00 25.00 H new ATOM 380 N LYS A 319 6.038 -31.626 -4.077 1.00 25.00 N ATOM 381 CA LYS A 319 5.404 -32.866 -3.619 1.00 25.00 C ATOM 382 C LYS A 319 5.013 -33.728 -4.823 1.00 25.00 C ATOM 383 O LYS A 319 4.979 -34.950 -4.712 1.00 25.00 O ATOM 384 CB LYS A 319 4.179 -32.534 -2.758 1.00 25.00 C ATOM 385 CG LYS A 319 3.806 -33.613 -1.711 1.00 25.00 C ATOM 386 CD LYS A 319 2.813 -34.683 -2.213 1.00 25.00 C ATOM 387 CE LYS A 319 1.441 -34.096 -2.512 1.00 25.00 C ATOM 388 NZ LYS A 319 1.132 -34.171 -3.977 1.00 25.00 N ATOM 0 H LYS A 319 5.517 -30.776 -3.863 1.00 25.00 H new ATOM 0 HA LYS A 319 6.109 -33.432 -3.010 1.00 25.00 H new ATOM 0 HB2 LYS A 319 4.362 -31.593 -2.239 1.00 25.00 H new ATOM 0 HB3 LYS A 319 3.324 -32.375 -3.415 1.00 25.00 H new ATOM 0 HG2 LYS A 319 4.718 -34.110 -1.381 1.00 25.00 H new ATOM 0 HG3 LYS A 319 3.378 -33.120 -0.838 1.00 25.00 H new ATOM 0 HD2 LYS A 319 3.210 -35.152 -3.113 1.00 25.00 H new ATOM 0 HD3 LYS A 319 2.715 -35.467 -1.462 1.00 25.00 H new ATOM 0 HE2 LYS A 319 0.680 -34.636 -1.948 1.00 25.00 H new ATOM 0 HE3 LYS A 319 1.406 -33.058 -2.182 1.00 25.00 H new ATOM 0 HZ1 LYS A 319 0.484 -33.400 -4.235 1.00 25.00 H new ATOM 0 HZ2 LYS A 319 2.013 -34.080 -4.523 1.00 25.00 H new ATOM 0 HZ3 LYS A 319 0.685 -35.085 -4.191 1.00 25.00 H new ATOM 402 N GLU A 320 4.773 -33.068 -5.957 1.00 25.00 N ATOM 403 CA GLU A 320 4.443 -33.700 -7.251 1.00 25.00 C ATOM 404 C GLU A 320 3.125 -34.522 -7.266 1.00 25.00 C ATOM 405 O GLU A 320 2.627 -34.955 -6.222 1.00 25.00 O ATOM 406 CB GLU A 320 5.633 -34.555 -7.745 1.00 25.00 C ATOM 407 CG GLU A 320 6.783 -33.721 -8.309 1.00 25.00 C ATOM 408 CD GLU A 320 7.891 -34.586 -8.908 1.00 25.00 C ATOM 409 OE1 GLU A 320 7.586 -35.417 -9.796 1.00 25.00 O ATOM 410 OE2 GLU A 320 9.070 -34.417 -8.516 1.00 25.00 O ATOM 0 H GLU A 320 4.802 -32.050 -6.010 1.00 25.00 H new ATOM 0 HA GLU A 320 4.261 -32.875 -7.940 1.00 25.00 H new ATOM 0 HB2 GLU A 320 6.004 -35.161 -6.918 1.00 25.00 H new ATOM 0 HB3 GLU A 320 5.282 -35.244 -8.513 1.00 25.00 H new ATOM 0 HG2 GLU A 320 6.398 -33.047 -9.074 1.00 25.00 H new ATOM 0 HG3 GLU A 320 7.200 -33.099 -7.517 1.00 25.00 H new ATOM 417 N PRO A 321 2.519 -34.740 -8.457 1.00 25.00 N ATOM 418 CA PRO A 321 2.906 -34.307 -9.812 1.00 25.00 C ATOM 419 C PRO A 321 2.752 -32.801 -10.043 1.00 25.00 C ATOM 420 O PRO A 321 3.672 -32.157 -10.522 1.00 25.00 O ATOM 421 CB PRO A 321 1.972 -35.121 -10.713 1.00 25.00 C ATOM 422 CG PRO A 321 0.762 -35.362 -9.885 1.00 25.00 C ATOM 423 CD PRO A 321 1.278 -35.541 -8.481 1.00 25.00 C ATOM 0 HA PRO A 321 3.964 -34.479 -10.008 1.00 25.00 H new ATOM 0 HB2 PRO A 321 1.726 -34.575 -11.624 1.00 25.00 H new ATOM 0 HB3 PRO A 321 2.435 -36.059 -11.019 1.00 25.00 H new ATOM 0 HG2 PRO A 321 0.069 -34.523 -9.946 1.00 25.00 H new ATOM 0 HG3 PRO A 321 0.223 -36.247 -10.223 1.00 25.00 H new ATOM 0 HD2 PRO A 321 0.559 -35.187 -7.742 1.00 25.00 H new ATOM 0 HD3 PRO A 321 1.474 -36.590 -8.258 1.00 25.00 H new ATOM 431 N SER A 322 1.600 -32.243 -9.702 1.00 25.00 N ATOM 432 CA SER A 322 1.404 -30.799 -9.753 1.00 25.00 C ATOM 433 C SER A 322 1.966 -30.181 -8.482 1.00 25.00 C ATOM 434 O SER A 322 2.819 -29.303 -8.517 1.00 25.00 O ATOM 435 CB SER A 322 -0.088 -30.491 -9.866 1.00 25.00 C ATOM 436 OG SER A 322 -0.856 -31.445 -9.138 1.00 25.00 O ATOM 0 H SER A 322 0.784 -32.768 -9.386 1.00 25.00 H new ATOM 0 HA SER A 322 1.918 -30.383 -10.619 1.00 25.00 H new ATOM 0 HB2 SER A 322 -0.287 -29.489 -9.485 1.00 25.00 H new ATOM 0 HB3 SER A 322 -0.388 -30.499 -10.914 1.00 25.00 H new ATOM 0 HG SER A 322 -1.809 -31.230 -9.221 1.00 25.00 H new ATOM 442 N LEU A 323 1.419 -30.656 -7.370 1.00 25.00 N ATOM 443 CA LEU A 323 1.713 -30.232 -6.020 1.00 25.00 C ATOM 444 C LEU A 323 0.985 -31.262 -5.180 1.00 25.00 C ATOM 445 O LEU A 323 0.258 -32.065 -5.822 1.00 25.00 O ATOM 446 CB LEU A 323 1.164 -28.828 -5.775 1.00 25.00 C ATOM 447 CG LEU A 323 -0.344 -28.655 -5.892 1.00 25.00 C ATOM 448 CD1 LEU A 323 -1.009 -28.588 -4.523 1.00 25.00 C ATOM 449 CD2 LEU A 323 -0.651 -27.388 -6.685 1.00 25.00 C ATOM 450 OXT LEU A 323 1.127 -31.300 -3.949 1.00 25.00 O ATOM 0 H LEU A 323 0.715 -31.394 -7.396 1.00 25.00 H new ATOM 0 HA LEU A 323 2.778 -30.177 -5.796 1.00 25.00 H new ATOM 0 HB2 LEU A 323 1.466 -28.514 -4.776 1.00 25.00 H new ATOM 0 HB3 LEU A 323 1.641 -28.148 -6.481 1.00 25.00 H new ATOM 0 HG LEU A 323 -0.747 -29.524 -6.413 1.00 25.00 H new ATOM 0 HD11 LEU A 323 -2.085 -28.464 -4.647 1.00 25.00 H new ATOM 0 HD12 LEU A 323 -0.810 -29.510 -3.976 1.00 25.00 H new ATOM 0 HD13 LEU A 323 -0.608 -27.742 -3.965 1.00 25.00 H new ATOM 0 HD21 LEU A 323 -1.731 -27.264 -6.769 1.00 25.00 H new ATOM 0 HD22 LEU A 323 -0.225 -26.526 -6.172 1.00 25.00 H new ATOM 0 HD23 LEU A 323 -0.216 -27.468 -7.681 1.00 25.00 H new TER 462 LEU A 323