USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 214 hydrogens (0 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 Single : A 293 SER OG : rot 39:sc= 0.0421 USER MOD Single : A 294 LYS NZ :NH3+ 129:sc= -0.0897 (180deg=-0.587) USER MOD Single : A 296 ASN : amide:sc= -0.0857 K(o=-0.086,f=-2.5!) USER MOD Single : A 298 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 299 HIS : no HE2:sc= -1.35! C(o=-1.3!,f=-3.1!) USER MOD Single : A 305 SER OG : rot 180:sc= 0 USER MOD Single : A 307 GLN : amide:sc= -1.04! K(o=-1!,f=0) USER MOD Single : A 310 TYR OH : rot 180:sc= 0 USER MOD Single : A 311 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 316 SER OG : rot 84:sc= 0.225 USER MOD Single : A 317 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 319 THR OG1 : rot -56:sc= -0.534! USER MOD ----------------------------------------------------------------- ATOM 8 N SER A 293 -27.983 11.868 -4.405 1.00 0.00 N ATOM 9 CA SER A 293 -27.703 12.708 -3.247 1.00 0.00 C ATOM 10 C SER A 293 -26.687 12.036 -2.326 1.00 0.00 C ATOM 11 O SER A 293 -26.357 12.564 -1.265 1.00 0.00 O ATOM 12 CB SER A 293 -28.993 12.980 -2.475 1.00 0.00 C ATOM 13 OG SER A 293 -29.873 13.749 -3.286 1.00 0.00 O ATOM 0 HA SER A 293 -27.286 13.651 -3.600 1.00 0.00 H new ATOM 0 HB2 SER A 293 -29.467 12.040 -2.194 1.00 0.00 H new ATOM 0 HB3 SER A 293 -28.772 13.514 -1.551 1.00 0.00 H new ATOM 0 HG SER A 293 -29.813 13.443 -4.215 1.00 0.00 H new ATOM 19 N LYS A 294 -26.188 10.876 -2.746 1.00 0.00 N ATOM 20 CA LYS A 294 -25.200 10.147 -1.956 1.00 0.00 C ATOM 21 C LYS A 294 -23.795 10.564 -2.387 1.00 0.00 C ATOM 22 O LYS A 294 -23.567 10.847 -3.564 1.00 0.00 O ATOM 23 CB LYS A 294 -25.398 8.643 -2.163 1.00 0.00 C ATOM 24 CG LYS A 294 -26.774 8.244 -1.624 1.00 0.00 C ATOM 25 CD LYS A 294 -26.950 6.727 -1.718 1.00 0.00 C ATOM 26 CE LYS A 294 -28.371 6.351 -1.294 1.00 0.00 C ATOM 27 NZ LYS A 294 -29.347 6.912 -2.271 1.00 0.00 N ATOM 0 H LYS A 294 -26.449 10.424 -3.622 1.00 0.00 H new ATOM 0 HA LYS A 294 -25.325 10.379 -0.898 1.00 0.00 H new ATOM 0 HB2 LYS A 294 -25.322 8.395 -3.222 1.00 0.00 H new ATOM 0 HB3 LYS A 294 -24.616 8.086 -1.648 1.00 0.00 H new ATOM 0 HG2 LYS A 294 -26.876 8.567 -0.588 1.00 0.00 H new ATOM 0 HG3 LYS A 294 -27.557 8.746 -2.193 1.00 0.00 H new ATOM 0 HD2 LYS A 294 -26.762 6.391 -2.738 1.00 0.00 H new ATOM 0 HD3 LYS A 294 -26.224 6.226 -1.078 1.00 0.00 H new ATOM 0 HE2 LYS A 294 -28.472 5.267 -1.245 1.00 0.00 H new ATOM 0 HE3 LYS A 294 -28.578 6.736 -0.295 1.00 0.00 H new ATOM 0 HZ1 LYS A 294 -29.993 6.161 -2.586 1.00 0.00 H new ATOM 0 HZ2 LYS A 294 -29.894 7.672 -1.818 1.00 0.00 H new ATOM 0 HZ3 LYS A 294 -28.836 7.296 -3.091 1.00 0.00 H new ATOM 41 N ASP A 295 -22.860 10.631 -1.440 1.00 0.00 N ATOM 42 CA ASP A 295 -21.500 11.048 -1.781 1.00 0.00 C ATOM 43 C ASP A 295 -20.891 10.156 -2.832 1.00 0.00 C ATOM 44 O ASP A 295 -20.219 10.635 -3.744 1.00 0.00 O ATOM 45 CB ASP A 295 -20.626 11.032 -0.528 1.00 0.00 C ATOM 46 CG ASP A 295 -21.087 12.114 0.442 1.00 0.00 C ATOM 47 OD1 ASP A 295 -21.874 12.952 0.034 1.00 0.00 O ATOM 48 OD2 ASP A 295 -20.648 12.087 1.581 1.00 0.00 O ATOM 0 H ASP A 295 -23.012 10.409 -0.456 1.00 0.00 H new ATOM 0 HA ASP A 295 -21.553 12.059 -2.186 1.00 0.00 H new ATOM 0 HB2 ASP A 295 -20.681 10.055 -0.049 1.00 0.00 H new ATOM 0 HB3 ASP A 295 -19.583 11.196 -0.800 1.00 0.00 H new ATOM 53 N ASN A 296 -21.155 8.875 -2.711 1.00 0.00 N ATOM 54 CA ASN A 296 -20.654 7.900 -3.658 1.00 0.00 C ATOM 55 C ASN A 296 -21.087 6.516 -3.215 1.00 0.00 C ATOM 56 O ASN A 296 -22.191 6.061 -3.513 1.00 0.00 O ATOM 57 CB ASN A 296 -19.119 7.973 -3.790 1.00 0.00 C ATOM 58 CG ASN A 296 -18.671 7.176 -5.010 1.00 0.00 C ATOM 59 OD1 ASN A 296 -19.501 6.600 -5.714 1.00 0.00 O ATOM 60 ND2 ASN A 296 -17.402 7.110 -5.303 1.00 0.00 N ATOM 0 H ASN A 296 -21.719 8.479 -1.959 1.00 0.00 H new ATOM 0 HA ASN A 296 -21.070 8.120 -4.641 1.00 0.00 H new ATOM 0 HB2 ASN A 296 -18.801 9.011 -3.885 1.00 0.00 H new ATOM 0 HB3 ASN A 296 -18.647 7.576 -2.891 1.00 0.00 H new ATOM 0 HD21 ASN A 296 -17.094 6.580 -6.118 1.00 0.00 H new ATOM 0 HD22 ASN A 296 -16.718 7.589 -4.717 1.00 0.00 H new ATOM 67 N ILE A 297 -20.183 5.884 -2.485 1.00 0.00 N ATOM 68 CA ILE A 297 -20.385 4.541 -1.936 1.00 0.00 C ATOM 69 C ILE A 297 -19.099 4.058 -1.260 1.00 0.00 C ATOM 70 O ILE A 297 -19.023 2.921 -0.799 1.00 0.00 O ATOM 71 CB ILE A 297 -20.773 3.544 -3.043 1.00 0.00 C ATOM 72 CG1 ILE A 297 -21.283 2.242 -2.408 1.00 0.00 C ATOM 73 CG2 ILE A 297 -19.546 3.239 -3.904 1.00 0.00 C ATOM 74 CD1 ILE A 297 -22.035 1.422 -3.458 1.00 0.00 C ATOM 0 H ILE A 297 -19.276 6.288 -2.251 1.00 0.00 H new ATOM 0 HA ILE A 297 -21.195 4.593 -1.208 1.00 0.00 H new ATOM 0 HB ILE A 297 -21.558 3.978 -3.662 1.00 0.00 H new ATOM 0 HG12 ILE A 297 -20.447 1.666 -2.012 1.00 0.00 H new ATOM 0 HG13 ILE A 297 -21.940 2.468 -1.568 1.00 0.00 H new ATOM 0 HG21 ILE A 297 -19.818 2.533 -4.689 1.00 0.00 H new ATOM 0 HG22 ILE A 297 -19.181 4.161 -4.356 1.00 0.00 H new ATOM 0 HG23 ILE A 297 -18.763 2.805 -3.281 1.00 0.00 H new ATOM 0 HD11 ILE A 297 -22.397 0.498 -3.007 1.00 0.00 H new ATOM 0 HD12 ILE A 297 -22.881 1.999 -3.833 1.00 0.00 H new ATOM 0 HD13 ILE A 297 -21.364 1.184 -4.283 1.00 0.00 H new ATOM 86 N LYS A 298 -18.086 4.931 -1.214 1.00 0.00 N ATOM 87 CA LYS A 298 -16.802 4.581 -0.598 1.00 0.00 C ATOM 88 C LYS A 298 -16.118 3.462 -1.376 1.00 0.00 C ATOM 89 O LYS A 298 -15.655 2.481 -0.795 1.00 0.00 O ATOM 90 CB LYS A 298 -16.979 4.166 0.866 1.00 0.00 C ATOM 91 CG LYS A 298 -17.536 5.343 1.668 1.00 0.00 C ATOM 92 CD LYS A 298 -17.597 4.966 3.153 1.00 0.00 C ATOM 93 CE LYS A 298 -18.266 6.090 3.961 1.00 0.00 C ATOM 94 NZ LYS A 298 -17.393 6.450 5.115 1.00 0.00 N ATOM 0 H LYS A 298 -18.130 5.877 -1.593 1.00 0.00 H new ATOM 0 HA LYS A 298 -16.172 5.470 -0.627 1.00 0.00 H new ATOM 0 HB2 LYS A 298 -17.655 3.314 0.934 1.00 0.00 H new ATOM 0 HB3 LYS A 298 -16.023 3.848 1.283 1.00 0.00 H new ATOM 0 HG2 LYS A 298 -16.906 6.221 1.530 1.00 0.00 H new ATOM 0 HG3 LYS A 298 -18.531 5.605 1.307 1.00 0.00 H new ATOM 0 HD2 LYS A 298 -18.155 4.038 3.277 1.00 0.00 H new ATOM 0 HD3 LYS A 298 -16.591 4.786 3.531 1.00 0.00 H new ATOM 0 HE2 LYS A 298 -18.430 6.962 3.328 1.00 0.00 H new ATOM 0 HE3 LYS A 298 -19.244 5.766 4.317 1.00 0.00 H new ATOM 0 HZ1 LYS A 298 -17.841 7.210 5.665 1.00 0.00 H new ATOM 0 HZ2 LYS A 298 -17.259 5.616 5.722 1.00 0.00 H new ATOM 0 HZ3 LYS A 298 -16.470 6.775 4.764 1.00 0.00 H new ATOM 108 N HIS A 299 -16.067 3.612 -2.695 1.00 0.00 N ATOM 109 CA HIS A 299 -15.450 2.602 -3.545 1.00 0.00 C ATOM 110 C HIS A 299 -13.922 2.642 -3.431 1.00 0.00 C ATOM 111 O HIS A 299 -13.222 2.945 -4.396 1.00 0.00 O ATOM 112 CB HIS A 299 -15.867 2.832 -5.002 1.00 0.00 C ATOM 113 CG HIS A 299 -15.296 1.746 -5.866 1.00 0.00 C ATOM 114 ND1 HIS A 299 -14.091 1.888 -6.532 1.00 0.00 N ATOM 115 CD2 HIS A 299 -15.752 0.487 -6.177 1.00 0.00 C ATOM 116 CE1 HIS A 299 -13.861 0.745 -7.204 1.00 0.00 C ATOM 117 NE2 HIS A 299 -14.844 -0.143 -7.022 1.00 0.00 N ATOM 0 H HIS A 299 -16.443 4.417 -3.195 1.00 0.00 H new ATOM 0 HA HIS A 299 -15.790 1.621 -3.214 1.00 0.00 H new ATOM 0 HB2 HIS A 299 -16.954 2.841 -5.083 1.00 0.00 H new ATOM 0 HB3 HIS A 299 -15.514 3.805 -5.343 1.00 0.00 H new ATOM 0 HD1 HIS A 299 -13.487 2.710 -6.516 1.00 0.00 H new ATOM 0 HD2 HIS A 299 -16.674 0.053 -5.820 1.00 0.00 H new ATOM 0 HE1 HIS A 299 -12.989 0.567 -7.816 1.00 0.00 H new ATOM 126 N VAL A 300 -13.422 2.315 -2.238 1.00 0.00 N ATOM 127 CA VAL A 300 -11.980 2.285 -1.979 1.00 0.00 C ATOM 128 C VAL A 300 -11.593 0.913 -1.438 1.00 0.00 C ATOM 129 O VAL A 300 -11.351 0.756 -0.240 1.00 0.00 O ATOM 130 CB VAL A 300 -11.609 3.352 -0.958 1.00 0.00 C ATOM 131 CG1 VAL A 300 -10.093 3.554 -0.981 1.00 0.00 C ATOM 132 CG2 VAL A 300 -12.303 4.664 -1.325 1.00 0.00 C ATOM 0 H VAL A 300 -13.996 2.066 -1.433 1.00 0.00 H new ATOM 0 HA VAL A 300 -11.447 2.481 -2.909 1.00 0.00 H new ATOM 0 HB VAL A 300 -11.925 3.041 0.038 1.00 0.00 H new ATOM 0 HG11 VAL A 300 -9.816 4.317 -0.253 1.00 0.00 H new ATOM 0 HG12 VAL A 300 -9.597 2.616 -0.730 1.00 0.00 H new ATOM 0 HG13 VAL A 300 -9.784 3.873 -1.976 1.00 0.00 H new ATOM 0 HG21 VAL A 300 -12.040 5.431 -0.596 1.00 0.00 H new ATOM 0 HG22 VAL A 300 -11.981 4.981 -2.317 1.00 0.00 H new ATOM 0 HG23 VAL A 300 -13.383 4.517 -1.323 1.00 0.00 H new ATOM 142 N PRO A 301 -11.543 -0.082 -2.290 1.00 0.00 N ATOM 143 CA PRO A 301 -11.190 -1.451 -1.853 1.00 0.00 C ATOM 144 C PRO A 301 -9.828 -1.486 -1.186 1.00 0.00 C ATOM 145 O PRO A 301 -9.539 -2.363 -0.374 1.00 0.00 O ATOM 146 CB PRO A 301 -11.174 -2.232 -3.158 1.00 0.00 C ATOM 147 CG PRO A 301 -10.679 -1.253 -4.170 1.00 0.00 C ATOM 148 CD PRO A 301 -11.098 0.137 -3.682 1.00 0.00 C ATOM 0 HA PRO A 301 -11.883 -1.853 -1.114 1.00 0.00 H new ATOM 0 HB2 PRO A 301 -10.520 -3.101 -3.093 1.00 0.00 H new ATOM 0 HB3 PRO A 301 -12.168 -2.599 -3.413 1.00 0.00 H new ATOM 0 HG2 PRO A 301 -9.596 -1.317 -4.272 1.00 0.00 H new ATOM 0 HG3 PRO A 301 -11.104 -1.463 -5.151 1.00 0.00 H new ATOM 0 HD2 PRO A 301 -10.267 0.841 -3.728 1.00 0.00 H new ATOM 0 HD3 PRO A 301 -11.899 0.549 -4.295 1.00 0.00 H new ATOM 156 N GLY A 302 -8.993 -0.516 -1.534 1.00 0.00 N ATOM 157 CA GLY A 302 -7.662 -0.443 -0.957 1.00 0.00 C ATOM 158 C GLY A 302 -7.036 0.932 -1.159 1.00 0.00 C ATOM 159 O GLY A 302 -6.856 1.393 -2.285 1.00 0.00 O ATOM 0 H GLY A 302 -9.212 0.221 -2.204 1.00 0.00 H new ATOM 0 HA2 GLY A 302 -7.714 -0.666 0.109 1.00 0.00 H new ATOM 0 HA3 GLY A 302 -7.026 -1.203 -1.411 1.00 0.00 H new ATOM 163 N GLY A 303 -6.683 1.565 -0.053 1.00 0.00 N ATOM 164 CA GLY A 303 -6.041 2.880 -0.097 1.00 0.00 C ATOM 165 C GLY A 303 -4.543 2.729 -0.354 1.00 0.00 C ATOM 166 O GLY A 303 -3.803 3.712 -0.404 1.00 0.00 O ATOM 0 H GLY A 303 -6.827 1.196 0.887 1.00 0.00 H new ATOM 0 HA2 GLY A 303 -6.492 3.487 -0.882 1.00 0.00 H new ATOM 0 HA3 GLY A 303 -6.205 3.404 0.845 1.00 0.00 H new ATOM 170 N GLY A 304 -4.119 1.485 -0.510 1.00 0.00 N ATOM 171 CA GLY A 304 -2.720 1.162 -0.758 1.00 0.00 C ATOM 172 C GLY A 304 -2.032 0.783 0.547 1.00 0.00 C ATOM 173 O GLY A 304 -0.909 0.290 0.548 1.00 0.00 O ATOM 0 H GLY A 304 -4.732 0.671 -0.469 1.00 0.00 H new ATOM 0 HA2 GLY A 304 -2.649 0.338 -1.468 1.00 0.00 H new ATOM 0 HA3 GLY A 304 -2.216 2.016 -1.209 1.00 0.00 H new ATOM 177 N SER A 305 -2.747 0.963 1.649 1.00 0.00 N ATOM 178 CA SER A 305 -2.234 0.583 2.957 1.00 0.00 C ATOM 179 C SER A 305 -1.944 -0.910 2.967 1.00 0.00 C ATOM 180 O SER A 305 -1.051 -1.389 3.670 1.00 0.00 O ATOM 181 CB SER A 305 -3.260 0.904 4.040 1.00 0.00 C ATOM 182 OG SER A 305 -2.691 0.651 5.319 1.00 0.00 O ATOM 0 H SER A 305 -3.683 1.369 1.663 1.00 0.00 H new ATOM 0 HA SER A 305 -1.320 1.142 3.157 1.00 0.00 H new ATOM 0 HB2 SER A 305 -3.568 1.947 3.967 1.00 0.00 H new ATOM 0 HB3 SER A 305 -4.154 0.297 3.901 1.00 0.00 H new ATOM 0 HG SER A 305 -3.348 0.858 6.016 1.00 0.00 H new ATOM 188 N VAL A 306 -2.767 -1.627 2.203 1.00 0.00 N ATOM 189 CA VAL A 306 -2.704 -3.078 2.108 1.00 0.00 C ATOM 190 C VAL A 306 -1.352 -3.646 2.541 1.00 0.00 C ATOM 191 O VAL A 306 -1.156 -4.002 3.700 1.00 0.00 O ATOM 192 CB VAL A 306 -2.971 -3.506 0.649 1.00 0.00 C ATOM 193 CG1 VAL A 306 -4.466 -3.769 0.447 1.00 0.00 C ATOM 194 CG2 VAL A 306 -2.516 -2.391 -0.302 1.00 0.00 C ATOM 0 H VAL A 306 -3.501 -1.210 1.630 1.00 0.00 H new ATOM 0 HA VAL A 306 -3.462 -3.473 2.785 1.00 0.00 H new ATOM 0 HB VAL A 306 -2.415 -4.419 0.437 1.00 0.00 H new ATOM 0 HG11 VAL A 306 -4.646 -4.070 -0.585 1.00 0.00 H new ATOM 0 HG12 VAL A 306 -4.790 -4.564 1.119 1.00 0.00 H new ATOM 0 HG13 VAL A 306 -5.028 -2.860 0.663 1.00 0.00 H new ATOM 0 HG21 VAL A 306 -2.704 -2.692 -1.332 1.00 0.00 H new ATOM 0 HG22 VAL A 306 -3.070 -1.478 -0.084 1.00 0.00 H new ATOM 0 HG23 VAL A 306 -1.450 -2.209 -0.166 1.00 0.00 H new ATOM 204 N GLN A 307 -0.457 -3.775 1.576 1.00 0.00 N ATOM 205 CA GLN A 307 0.863 -4.354 1.808 1.00 0.00 C ATOM 206 C GLN A 307 1.923 -3.646 0.981 1.00 0.00 C ATOM 207 O GLN A 307 1.600 -2.866 0.087 1.00 0.00 O ATOM 208 CB GLN A 307 0.829 -5.853 1.492 1.00 0.00 C ATOM 209 CG GLN A 307 0.548 -6.075 0.004 1.00 0.00 C ATOM 210 CD GLN A 307 0.383 -7.569 -0.278 1.00 0.00 C ATOM 211 OE1 GLN A 307 0.038 -7.957 -1.393 1.00 0.00 O ATOM 212 NE2 GLN A 307 0.609 -8.437 0.674 1.00 0.00 N ATOM 0 H GLN A 307 -0.620 -3.484 0.612 1.00 0.00 H new ATOM 0 HA GLN A 307 1.127 -4.221 2.857 1.00 0.00 H new ATOM 0 HB2 GLN A 307 1.781 -6.310 1.762 1.00 0.00 H new ATOM 0 HB3 GLN A 307 0.060 -6.341 2.091 1.00 0.00 H new ATOM 0 HG2 GLN A 307 -0.355 -5.539 -0.288 1.00 0.00 H new ATOM 0 HG3 GLN A 307 1.366 -5.671 -0.593 1.00 0.00 H new ATOM 0 HE21 GLN A 307 0.895 -8.116 1.599 1.00 0.00 H new ATOM 0 HE22 GLN A 307 0.499 -9.434 0.491 1.00 0.00 H new ATOM 221 N ILE A 308 3.187 -3.915 1.289 1.00 0.00 N ATOM 222 CA ILE A 308 4.265 -3.274 0.550 1.00 0.00 C ATOM 223 C ILE A 308 4.955 -4.263 -0.380 1.00 0.00 C ATOM 224 O ILE A 308 5.564 -5.242 0.052 1.00 0.00 O ATOM 225 CB ILE A 308 5.333 -2.850 1.550 1.00 0.00 C ATOM 226 CG1 ILE A 308 4.738 -1.942 2.623 1.00 0.00 C ATOM 227 CG2 ILE A 308 6.419 -2.094 0.813 1.00 0.00 C ATOM 228 CD1 ILE A 308 5.827 -1.645 3.668 1.00 0.00 C ATOM 0 H ILE A 308 3.484 -4.555 2.025 1.00 0.00 H new ATOM 0 HA ILE A 308 3.842 -2.444 -0.016 1.00 0.00 H new ATOM 0 HB ILE A 308 5.741 -3.740 2.030 1.00 0.00 H new ATOM 0 HG12 ILE A 308 4.377 -1.015 2.178 1.00 0.00 H new ATOM 0 HG13 ILE A 308 3.881 -2.424 3.095 1.00 0.00 H new ATOM 0 HG21 ILE A 308 7.190 -1.785 1.519 1.00 0.00 H new ATOM 0 HG22 ILE A 308 6.860 -2.739 0.053 1.00 0.00 H new ATOM 0 HG23 ILE A 308 5.989 -1.213 0.336 1.00 0.00 H new ATOM 0 HD11 ILE A 308 5.420 -0.997 4.444 1.00 0.00 H new ATOM 0 HD12 ILE A 308 6.165 -2.579 4.117 1.00 0.00 H new ATOM 0 HD13 ILE A 308 6.669 -1.149 3.185 1.00 0.00 H new ATOM 240 N VAL A 309 4.934 -3.943 -1.670 1.00 0.00 N ATOM 241 CA VAL A 309 5.646 -4.739 -2.639 1.00 0.00 C ATOM 242 C VAL A 309 7.131 -4.618 -2.377 1.00 0.00 C ATOM 243 O VAL A 309 7.911 -5.557 -2.564 1.00 0.00 O ATOM 244 CB VAL A 309 5.326 -4.239 -4.040 1.00 0.00 C ATOM 245 CG1 VAL A 309 6.047 -2.914 -4.283 1.00 0.00 C ATOM 246 CG2 VAL A 309 5.786 -5.261 -5.072 1.00 0.00 C ATOM 0 H VAL A 309 4.433 -3.143 -2.057 1.00 0.00 H new ATOM 0 HA VAL A 309 5.344 -5.783 -2.557 1.00 0.00 H new ATOM 0 HB VAL A 309 4.250 -4.094 -4.132 1.00 0.00 H new ATOM 0 HG11 VAL A 309 5.819 -2.554 -5.286 1.00 0.00 H new ATOM 0 HG12 VAL A 309 5.715 -2.179 -3.550 1.00 0.00 H new ATOM 0 HG13 VAL A 309 7.123 -3.062 -4.186 1.00 0.00 H new ATOM 0 HG21 VAL A 309 5.554 -4.897 -6.073 1.00 0.00 H new ATOM 0 HG22 VAL A 309 6.862 -5.411 -4.981 1.00 0.00 H new ATOM 0 HG23 VAL A 309 5.272 -6.207 -4.902 1.00 0.00 H new ATOM 256 N TYR A 310 7.496 -3.396 -1.972 1.00 0.00 N ATOM 257 CA TYR A 310 8.877 -3.041 -1.704 1.00 0.00 C ATOM 258 C TYR A 310 9.589 -3.741 -0.558 1.00 0.00 C ATOM 259 O TYR A 310 10.791 -3.990 -0.676 1.00 0.00 O ATOM 260 CB TYR A 310 9.162 -1.527 -1.859 1.00 0.00 C ATOM 261 CG TYR A 310 8.398 -0.632 -0.914 1.00 0.00 C ATOM 262 CD1 TYR A 310 8.874 -0.356 0.350 1.00 0.00 C ATOM 263 CD2 TYR A 310 7.242 0.008 -1.380 1.00 0.00 C ATOM 264 CE1 TYR A 310 8.199 0.547 1.180 1.00 0.00 C ATOM 265 CE2 TYR A 310 6.558 0.904 -0.559 1.00 0.00 C ATOM 266 CZ TYR A 310 7.036 1.174 0.727 1.00 0.00 C ATOM 267 OH TYR A 310 6.366 2.057 1.543 1.00 0.00 O ATOM 0 H TYR A 310 6.836 -2.633 -1.824 1.00 0.00 H new ATOM 0 HA TYR A 310 9.404 -3.520 -2.529 1.00 0.00 H new ATOM 0 HB2 TYR A 310 10.229 -1.357 -1.713 1.00 0.00 H new ATOM 0 HB3 TYR A 310 8.929 -1.232 -2.882 1.00 0.00 H new ATOM 0 HD1 TYR A 310 9.773 -0.839 0.702 1.00 0.00 H new ATOM 0 HD2 TYR A 310 6.880 -0.193 -2.377 1.00 0.00 H new ATOM 0 HE1 TYR A 310 8.577 0.759 2.169 1.00 0.00 H new ATOM 0 HE2 TYR A 310 5.661 1.388 -0.916 1.00 0.00 H new ATOM 0 HH TYR A 310 5.579 2.404 1.073 1.00 0.00 H new ATOM 277 N LYS A 311 8.923 -4.122 0.513 1.00 0.00 N ATOM 278 CA LYS A 311 9.668 -4.849 1.528 1.00 0.00 C ATOM 279 C LYS A 311 10.974 -4.095 1.816 1.00 0.00 C ATOM 280 O LYS A 311 12.045 -4.506 1.354 1.00 0.00 O ATOM 281 CB LYS A 311 9.989 -6.237 0.999 1.00 0.00 C ATOM 282 CG LYS A 311 8.763 -7.144 1.167 1.00 0.00 C ATOM 283 CD LYS A 311 9.044 -8.504 0.529 1.00 0.00 C ATOM 284 CE LYS A 311 9.902 -9.334 1.475 1.00 0.00 C ATOM 285 NZ LYS A 311 10.095 -10.689 0.907 1.00 0.00 N ATOM 0 H LYS A 311 7.934 -3.957 0.701 1.00 0.00 H new ATOM 0 HA LYS A 311 9.082 -4.932 2.443 1.00 0.00 H new ATOM 0 HB2 LYS A 311 10.272 -6.181 -0.052 1.00 0.00 H new ATOM 0 HB3 LYS A 311 10.840 -6.655 1.536 1.00 0.00 H new ATOM 0 HG2 LYS A 311 8.531 -7.268 2.225 1.00 0.00 H new ATOM 0 HG3 LYS A 311 7.891 -6.685 0.701 1.00 0.00 H new ATOM 0 HD2 LYS A 311 8.108 -9.021 0.320 1.00 0.00 H new ATOM 0 HD3 LYS A 311 9.556 -8.373 -0.425 1.00 0.00 H new ATOM 0 HE2 LYS A 311 10.867 -8.851 1.626 1.00 0.00 H new ATOM 0 HE3 LYS A 311 9.423 -9.402 2.452 1.00 0.00 H new ATOM 0 HZ1 LYS A 311 10.681 -11.256 1.553 1.00 0.00 H new ATOM 0 HZ2 LYS A 311 9.170 -11.149 0.784 1.00 0.00 H new ATOM 0 HZ3 LYS A 311 10.570 -10.614 -0.015 1.00 0.00 H new ATOM 299 N PRO A 312 10.916 -2.976 2.475 1.00 0.00 N ATOM 300 CA PRO A 312 12.154 -2.140 2.654 1.00 0.00 C ATOM 301 C PRO A 312 13.425 -2.949 3.009 1.00 0.00 C ATOM 302 O PRO A 312 14.511 -2.623 2.528 1.00 0.00 O ATOM 303 CB PRO A 312 11.771 -1.267 3.894 1.00 0.00 C ATOM 304 CG PRO A 312 10.494 -1.844 4.429 1.00 0.00 C ATOM 305 CD PRO A 312 9.796 -2.417 3.226 1.00 0.00 C ATOM 0 HA PRO A 312 12.405 -1.611 1.735 1.00 0.00 H new ATOM 0 HB2 PRO A 312 12.557 -1.295 4.648 1.00 0.00 H new ATOM 0 HB3 PRO A 312 11.638 -0.223 3.610 1.00 0.00 H new ATOM 0 HG2 PRO A 312 10.690 -2.613 5.176 1.00 0.00 H new ATOM 0 HG3 PRO A 312 9.886 -1.079 4.912 1.00 0.00 H new ATOM 0 HD2 PRO A 312 9.066 -3.178 3.500 1.00 0.00 H new ATOM 0 HD3 PRO A 312 9.263 -1.654 2.659 1.00 0.00 H new ATOM 313 N VAL A 313 13.294 -3.985 3.818 1.00 0.00 N ATOM 314 CA VAL A 313 14.453 -4.809 4.209 1.00 0.00 C ATOM 315 C VAL A 313 15.179 -5.567 3.065 1.00 0.00 C ATOM 316 O VAL A 313 16.389 -5.762 3.152 1.00 0.00 O ATOM 317 CB VAL A 313 14.060 -5.794 5.311 1.00 0.00 C ATOM 318 CG1 VAL A 313 15.209 -6.777 5.567 1.00 0.00 C ATOM 319 CG2 VAL A 313 13.797 -5.013 6.598 1.00 0.00 C ATOM 0 H VAL A 313 12.407 -4.285 4.222 1.00 0.00 H new ATOM 0 HA VAL A 313 15.182 -4.082 4.566 1.00 0.00 H new ATOM 0 HB VAL A 313 13.170 -6.343 5.003 1.00 0.00 H new ATOM 0 HG11 VAL A 313 14.922 -7.475 6.353 1.00 0.00 H new ATOM 0 HG12 VAL A 313 15.426 -7.329 4.653 1.00 0.00 H new ATOM 0 HG13 VAL A 313 16.097 -6.226 5.878 1.00 0.00 H new ATOM 0 HG21 VAL A 313 13.516 -5.705 7.392 1.00 0.00 H new ATOM 0 HG22 VAL A 313 14.700 -4.475 6.888 1.00 0.00 H new ATOM 0 HG23 VAL A 313 12.988 -4.301 6.433 1.00 0.00 H new ATOM 329 N ASP A 314 14.474 -6.108 2.070 1.00 0.00 N ATOM 330 CA ASP A 314 15.174 -6.932 1.078 1.00 0.00 C ATOM 331 C ASP A 314 16.364 -6.241 0.408 1.00 0.00 C ATOM 332 O ASP A 314 17.433 -6.842 0.314 1.00 0.00 O ATOM 333 CB ASP A 314 14.179 -7.288 -0.031 1.00 0.00 C ATOM 334 CG ASP A 314 14.791 -8.296 -0.999 1.00 0.00 C ATOM 335 OD1 ASP A 314 14.137 -8.613 -1.980 1.00 0.00 O ATOM 336 OD2 ASP A 314 15.909 -8.726 -0.756 1.00 0.00 O ATOM 0 H ASP A 314 13.469 -6.001 1.930 1.00 0.00 H new ATOM 0 HA ASP A 314 15.561 -7.797 1.616 1.00 0.00 H new ATOM 0 HB2 ASP A 314 13.271 -7.702 0.407 1.00 0.00 H new ATOM 0 HB3 ASP A 314 13.890 -6.386 -0.571 1.00 0.00 H new ATOM 341 N LEU A 315 16.245 -4.991 0.005 1.00 0.00 N ATOM 342 CA LEU A 315 17.414 -4.334 -0.561 1.00 0.00 C ATOM 343 C LEU A 315 18.461 -4.161 0.526 1.00 0.00 C ATOM 344 O LEU A 315 19.656 -4.312 0.291 1.00 0.00 O ATOM 345 CB LEU A 315 17.039 -2.995 -1.208 1.00 0.00 C ATOM 346 CG LEU A 315 16.131 -3.211 -2.451 1.00 0.00 C ATOM 347 CD1 LEU A 315 17.007 -3.407 -3.694 1.00 0.00 C ATOM 348 CD2 LEU A 315 15.207 -4.435 -2.305 1.00 0.00 C ATOM 0 H LEU A 315 15.395 -4.429 0.053 1.00 0.00 H new ATOM 0 HA LEU A 315 17.830 -4.956 -1.354 1.00 0.00 H new ATOM 0 HB2 LEU A 315 16.523 -2.368 -0.481 1.00 0.00 H new ATOM 0 HB3 LEU A 315 17.944 -2.463 -1.502 1.00 0.00 H new ATOM 0 HG LEU A 315 15.503 -2.325 -2.546 1.00 0.00 H new ATOM 0 HD11 LEU A 315 16.372 -3.559 -4.567 1.00 0.00 H new ATOM 0 HD12 LEU A 315 17.627 -2.523 -3.845 1.00 0.00 H new ATOM 0 HD13 LEU A 315 17.646 -4.279 -3.555 1.00 0.00 H new ATOM 0 HD21 LEU A 315 14.595 -4.538 -3.201 1.00 0.00 H new ATOM 0 HD22 LEU A 315 15.811 -5.333 -2.172 1.00 0.00 H new ATOM 0 HD23 LEU A 315 14.560 -4.301 -1.438 1.00 0.00 H new ATOM 360 N SER A 316 17.978 -3.883 1.737 1.00 0.00 N ATOM 361 CA SER A 316 18.856 -3.728 2.880 1.00 0.00 C ATOM 362 C SER A 316 19.652 -4.998 3.122 1.00 0.00 C ATOM 363 O SER A 316 20.794 -4.956 3.580 1.00 0.00 O ATOM 364 CB SER A 316 18.057 -3.403 4.130 1.00 0.00 C ATOM 365 OG SER A 316 17.275 -2.242 3.899 1.00 0.00 O ATOM 0 H SER A 316 16.987 -3.762 1.944 1.00 0.00 H new ATOM 0 HA SER A 316 19.539 -2.907 2.662 1.00 0.00 H new ATOM 0 HB2 SER A 316 17.413 -4.243 4.392 1.00 0.00 H new ATOM 0 HB3 SER A 316 18.729 -3.241 4.973 1.00 0.00 H new ATOM 0 HG SER A 316 16.442 -2.493 3.449 1.00 0.00 H new ATOM 371 N LYS A 317 19.021 -6.141 2.858 1.00 0.00 N ATOM 372 CA LYS A 317 19.677 -7.409 3.114 1.00 0.00 C ATOM 373 C LYS A 317 20.649 -7.773 2.004 1.00 0.00 C ATOM 374 O LYS A 317 20.290 -7.851 0.831 1.00 0.00 O ATOM 375 CB LYS A 317 18.597 -8.480 3.221 1.00 0.00 C ATOM 376 CG LYS A 317 19.204 -9.799 3.699 1.00 0.00 C ATOM 377 CD LYS A 317 18.078 -10.819 3.889 1.00 0.00 C ATOM 378 CE LYS A 317 17.499 -11.223 2.531 1.00 0.00 C ATOM 379 NZ LYS A 317 16.921 -12.594 2.631 1.00 0.00 N ATOM 0 H LYS A 317 18.078 -6.210 2.476 1.00 0.00 H new ATOM 0 HA LYS A 317 20.252 -7.334 4.037 1.00 0.00 H new ATOM 0 HB2 LYS A 317 17.821 -8.156 3.915 1.00 0.00 H new ATOM 0 HB3 LYS A 317 18.119 -8.622 2.252 1.00 0.00 H new ATOM 0 HG2 LYS A 317 19.928 -10.167 2.972 1.00 0.00 H new ATOM 0 HG3 LYS A 317 19.741 -9.650 4.636 1.00 0.00 H new ATOM 0 HD2 LYS A 317 18.458 -11.699 4.407 1.00 0.00 H new ATOM 0 HD3 LYS A 317 17.294 -10.394 4.515 1.00 0.00 H new ATOM 0 HE2 LYS A 317 16.731 -10.513 2.224 1.00 0.00 H new ATOM 0 HE3 LYS A 317 18.278 -11.199 1.769 1.00 0.00 H new ATOM 0 HZ1 LYS A 317 16.526 -12.872 1.710 1.00 0.00 H new ATOM 0 HZ2 LYS A 317 17.666 -13.266 2.906 1.00 0.00 H new ATOM 0 HZ3 LYS A 317 16.167 -12.601 3.347 1.00 0.00 H new ATOM 393 N VAL A 318 21.887 -8.033 2.410 1.00 0.00 N ATOM 394 CA VAL A 318 22.941 -8.430 1.490 1.00 0.00 C ATOM 395 C VAL A 318 23.704 -9.618 2.079 1.00 0.00 C ATOM 396 O VAL A 318 23.933 -9.666 3.289 1.00 0.00 O ATOM 397 CB VAL A 318 23.882 -7.240 1.253 1.00 0.00 C ATOM 398 CG1 VAL A 318 24.604 -6.883 2.561 1.00 0.00 C ATOM 399 CG2 VAL A 318 24.937 -7.609 0.206 1.00 0.00 C ATOM 0 H VAL A 318 22.185 -7.974 3.384 1.00 0.00 H new ATOM 0 HA VAL A 318 22.513 -8.731 0.534 1.00 0.00 H new ATOM 0 HB VAL A 318 23.291 -6.393 0.905 1.00 0.00 H new ATOM 0 HG11 VAL A 318 25.271 -6.038 2.390 1.00 0.00 H new ATOM 0 HG12 VAL A 318 23.869 -6.617 3.321 1.00 0.00 H new ATOM 0 HG13 VAL A 318 25.185 -7.740 2.902 1.00 0.00 H new ATOM 0 HG21 VAL A 318 25.601 -6.760 0.043 1.00 0.00 H new ATOM 0 HG22 VAL A 318 25.518 -8.461 0.559 1.00 0.00 H new ATOM 0 HG23 VAL A 318 24.444 -7.869 -0.731 1.00 0.00 H new ATOM 409 N THR A 319 24.110 -10.563 1.236 1.00 0.00 N ATOM 410 CA THR A 319 24.861 -11.729 1.714 1.00 0.00 C ATOM 411 C THR A 319 25.398 -12.559 0.546 1.00 0.00 C ATOM 412 O THR A 319 24.624 -13.306 -0.028 1.00 0.00 O ATOM 413 CB THR A 319 23.979 -12.612 2.611 1.00 0.00 C ATOM 414 OG1 THR A 319 23.035 -11.800 3.303 1.00 0.00 O ATOM 415 CG2 THR A 319 24.861 -13.354 3.619 1.00 0.00 C ATOM 416 OXT THR A 319 26.577 -12.440 0.250 1.00 0.00 O ATOM 0 H THR A 319 23.937 -10.550 0.231 1.00 0.00 H new ATOM 0 HA THR A 319 25.706 -11.359 2.295 1.00 0.00 H new ATOM 0 HB THR A 319 23.444 -13.336 1.996 1.00 0.00 H new ATOM 0 HG1 THR A 319 23.509 -11.111 3.814 1.00 0.00 H new ATOM 0 HG21 THR A 319 24.237 -13.981 4.256 1.00 0.00 H new ATOM 0 HG22 THR A 319 25.577 -13.979 3.085 1.00 0.00 H new ATOM 0 HG23 THR A 319 25.397 -12.632 4.234 1.00 0.00 H new