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 33:sc= 0.0448 USER MOD Single : A 294 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 296 ASN : amide:sc= -3.46! C(o=-3.5!,f=-6.5!) USER MOD Single : A 298 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 299 HIS : no HD1:sc= 0 X(o=0,f=-0.27) USER MOD Single : A 305 SER OG : rot -34:sc= 0.482 USER MOD Single : A 307 GLN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 310 TYR OH : rot 180:sc= 0 USER MOD Single : A 311 LYS NZ :NH3+ -149:sc= -0.377 (180deg=-1.53!) USER MOD Single : A 316 SER OG : rot -33:sc= -3.1! USER MOD Single : A 317 LYS NZ :NH3+ 154:sc= -0.0969 (180deg=-0.71) USER MOD Single : A 319 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 8 N SER A 293 -29.562 11.698 -7.553 1.00 0.00 N ATOM 9 CA SER A 293 -29.530 12.409 -6.281 1.00 0.00 C ATOM 10 C SER A 293 -28.839 11.564 -5.215 1.00 0.00 C ATOM 11 O SER A 293 -28.740 11.967 -4.056 1.00 0.00 O ATOM 12 CB SER A 293 -30.955 12.730 -5.832 1.00 0.00 C ATOM 13 OG SER A 293 -31.545 13.637 -6.754 1.00 0.00 O ATOM 0 HA SER A 293 -28.971 13.335 -6.414 1.00 0.00 H new ATOM 0 HB2 SER A 293 -31.545 11.816 -5.775 1.00 0.00 H new ATOM 0 HB3 SER A 293 -30.944 13.165 -4.833 1.00 0.00 H new ATOM 0 HG SER A 293 -31.195 13.464 -7.653 1.00 0.00 H new ATOM 19 N LYS A 294 -28.359 10.393 -5.619 1.00 0.00 N ATOM 20 CA LYS A 294 -27.671 9.492 -4.704 1.00 0.00 C ATOM 21 C LYS A 294 -26.158 9.655 -4.794 1.00 0.00 C ATOM 22 O LYS A 294 -25.619 10.008 -5.842 1.00 0.00 O ATOM 23 CB LYS A 294 -28.050 8.038 -4.995 1.00 0.00 C ATOM 24 CG LYS A 294 -29.543 7.838 -4.721 1.00 0.00 C ATOM 25 CD LYS A 294 -29.904 6.361 -4.892 1.00 0.00 C ATOM 26 CE LYS A 294 -31.415 6.186 -4.730 1.00 0.00 C ATOM 27 NZ LYS A 294 -31.711 4.784 -4.320 1.00 0.00 N ATOM 0 H LYS A 294 -28.434 10.046 -6.575 1.00 0.00 H new ATOM 0 HA LYS A 294 -27.985 9.751 -3.693 1.00 0.00 H new ATOM 0 HB2 LYS A 294 -27.823 7.792 -6.032 1.00 0.00 H new ATOM 0 HB3 LYS A 294 -27.461 7.365 -4.372 1.00 0.00 H new ATOM 0 HG2 LYS A 294 -29.785 8.167 -3.710 1.00 0.00 H new ATOM 0 HG3 LYS A 294 -30.133 8.448 -5.405 1.00 0.00 H new ATOM 0 HD2 LYS A 294 -29.589 6.010 -5.875 1.00 0.00 H new ATOM 0 HD3 LYS A 294 -29.376 5.758 -4.154 1.00 0.00 H new ATOM 0 HE2 LYS A 294 -31.795 6.883 -3.983 1.00 0.00 H new ATOM 0 HE3 LYS A 294 -31.921 6.417 -5.667 1.00 0.00 H new ATOM 0 HZ1 LYS A 294 -32.738 4.664 -4.210 1.00 0.00 H new ATOM 0 HZ2 LYS A 294 -31.362 4.128 -5.048 1.00 0.00 H new ATOM 0 HZ3 LYS A 294 -31.240 4.580 -3.416 1.00 0.00 H new ATOM 41 N ASP A 295 -25.483 9.373 -3.688 1.00 0.00 N ATOM 42 CA ASP A 295 -24.029 9.459 -3.631 1.00 0.00 C ATOM 43 C ASP A 295 -23.451 8.152 -4.096 1.00 0.00 C ATOM 44 O ASP A 295 -22.253 7.897 -3.982 1.00 0.00 O ATOM 45 CB ASP A 295 -23.558 9.783 -2.211 1.00 0.00 C ATOM 46 CG ASP A 295 -23.885 8.631 -1.265 1.00 0.00 C ATOM 47 OD1 ASP A 295 -24.203 7.559 -1.751 1.00 0.00 O ATOM 48 OD2 ASP A 295 -23.813 8.839 -0.065 1.00 0.00 O ATOM 0 H ASP A 295 -25.921 9.081 -2.814 1.00 0.00 H new ATOM 0 HA ASP A 295 -23.686 10.264 -4.281 1.00 0.00 H new ATOM 0 HB2 ASP A 295 -22.484 9.968 -2.211 1.00 0.00 H new ATOM 0 HB3 ASP A 295 -24.039 10.697 -1.861 1.00 0.00 H new ATOM 53 N ASN A 296 -24.330 7.328 -4.630 1.00 0.00 N ATOM 54 CA ASN A 296 -23.934 6.042 -5.131 1.00 0.00 C ATOM 55 C ASN A 296 -23.307 5.229 -4.051 1.00 0.00 C ATOM 56 O ASN A 296 -23.748 5.255 -2.902 1.00 0.00 O ATOM 57 CB ASN A 296 -22.968 6.209 -6.307 1.00 0.00 C ATOM 58 CG ASN A 296 -22.868 4.911 -7.100 1.00 0.00 C ATOM 59 OD1 ASN A 296 -23.593 3.955 -6.823 1.00 0.00 O ATOM 60 ND2 ASN A 296 -22.008 4.820 -8.077 1.00 0.00 N ATOM 0 H ASN A 296 -25.325 7.534 -4.725 1.00 0.00 H new ATOM 0 HA ASN A 296 -24.822 5.516 -5.481 1.00 0.00 H new ATOM 0 HB2 ASN A 296 -23.311 7.014 -6.957 1.00 0.00 H new ATOM 0 HB3 ASN A 296 -21.983 6.495 -5.939 1.00 0.00 H new ATOM 0 HD21 ASN A 296 -21.935 3.955 -8.613 1.00 0.00 H new ATOM 0 HD22 ASN A 296 -21.409 5.613 -8.304 1.00 0.00 H new ATOM 67 N ILE A 297 -22.309 4.476 -4.425 1.00 0.00 N ATOM 68 CA ILE A 297 -21.661 3.615 -3.466 1.00 0.00 C ATOM 69 C ILE A 297 -20.190 3.911 -3.330 1.00 0.00 C ATOM 70 O ILE A 297 -19.437 3.979 -4.301 1.00 0.00 O ATOM 71 CB ILE A 297 -21.837 2.165 -3.910 1.00 0.00 C ATOM 72 CG1 ILE A 297 -21.128 1.240 -2.919 1.00 0.00 C ATOM 73 CG2 ILE A 297 -21.231 1.982 -5.302 1.00 0.00 C ATOM 74 CD1 ILE A 297 -21.603 -0.196 -3.137 1.00 0.00 C ATOM 0 H ILE A 297 -21.929 4.438 -5.371 1.00 0.00 H new ATOM 0 HA ILE A 297 -22.123 3.791 -2.495 1.00 0.00 H new ATOM 0 HB ILE A 297 -22.899 1.920 -3.941 1.00 0.00 H new ATOM 0 HG12 ILE A 297 -20.048 1.302 -3.055 1.00 0.00 H new ATOM 0 HG13 ILE A 297 -21.339 1.554 -1.897 1.00 0.00 H new ATOM 0 HG21 ILE A 297 -21.356 0.947 -5.620 1.00 0.00 H new ATOM 0 HG22 ILE A 297 -21.735 2.642 -6.008 1.00 0.00 H new ATOM 0 HG23 ILE A 297 -20.169 2.226 -5.272 1.00 0.00 H new ATOM 0 HD11 ILE A 297 -21.099 -0.857 -2.432 1.00 0.00 H new ATOM 0 HD12 ILE A 297 -22.680 -0.251 -2.979 1.00 0.00 H new ATOM 0 HD13 ILE A 297 -21.369 -0.506 -4.155 1.00 0.00 H new ATOM 86 N LYS A 298 -19.814 4.030 -2.086 1.00 0.00 N ATOM 87 CA LYS A 298 -18.420 4.264 -1.706 1.00 0.00 C ATOM 88 C LYS A 298 -17.741 2.925 -1.410 1.00 0.00 C ATOM 89 O LYS A 298 -18.286 2.114 -0.662 1.00 0.00 O ATOM 90 CB LYS A 298 -18.360 5.145 -0.458 1.00 0.00 C ATOM 91 CG LYS A 298 -16.913 5.566 -0.200 1.00 0.00 C ATOM 92 CD LYS A 298 -16.846 6.385 1.089 1.00 0.00 C ATOM 93 CE LYS A 298 -15.435 6.943 1.269 1.00 0.00 C ATOM 94 NZ LYS A 298 -15.346 7.639 2.584 1.00 0.00 N ATOM 0 H LYS A 298 -20.455 3.970 -1.295 1.00 0.00 H new ATOM 0 HA LYS A 298 -17.907 4.766 -2.526 1.00 0.00 H new ATOM 0 HB2 LYS A 298 -18.988 6.026 -0.591 1.00 0.00 H new ATOM 0 HB3 LYS A 298 -18.751 4.602 0.403 1.00 0.00 H new ATOM 0 HG2 LYS A 298 -16.275 4.686 -0.118 1.00 0.00 H new ATOM 0 HG3 LYS A 298 -16.539 6.154 -1.038 1.00 0.00 H new ATOM 0 HD2 LYS A 298 -17.568 7.200 1.052 1.00 0.00 H new ATOM 0 HD3 LYS A 298 -17.113 5.761 1.942 1.00 0.00 H new ATOM 0 HE2 LYS A 298 -14.703 6.136 1.221 1.00 0.00 H new ATOM 0 HE3 LYS A 298 -15.199 7.636 0.461 1.00 0.00 H new ATOM 0 HZ1 LYS A 298 -14.387 8.020 2.711 1.00 0.00 H new ATOM 0 HZ2 LYS A 298 -16.035 8.418 2.612 1.00 0.00 H new ATOM 0 HZ3 LYS A 298 -15.554 6.965 3.348 1.00 0.00 H new ATOM 108 N HIS A 299 -16.558 2.685 -1.980 1.00 0.00 N ATOM 109 CA HIS A 299 -15.862 1.419 -1.726 1.00 0.00 C ATOM 110 C HIS A 299 -14.416 1.671 -1.274 1.00 0.00 C ATOM 111 O HIS A 299 -13.723 2.519 -1.837 1.00 0.00 O ATOM 112 CB HIS A 299 -15.884 0.552 -2.986 1.00 0.00 C ATOM 113 CG HIS A 299 -15.405 -0.830 -2.640 1.00 0.00 C ATOM 114 ND1 HIS A 299 -14.093 -1.237 -2.810 1.00 0.00 N ATOM 115 CD2 HIS A 299 -16.067 -1.910 -2.111 1.00 0.00 C ATOM 116 CE1 HIS A 299 -14.009 -2.513 -2.386 1.00 0.00 C ATOM 117 NE2 HIS A 299 -15.185 -2.969 -1.949 1.00 0.00 N ATOM 0 H HIS A 299 -16.072 3.329 -2.604 1.00 0.00 H new ATOM 0 HA HIS A 299 -16.379 0.893 -0.923 1.00 0.00 H new ATOM 0 HB2 HIS A 299 -16.893 0.509 -3.395 1.00 0.00 H new ATOM 0 HB3 HIS A 299 -15.247 0.989 -3.755 1.00 0.00 H new ATOM 0 HD2 HIS A 299 -17.117 -1.932 -1.859 1.00 0.00 H new ATOM 0 HE1 HIS A 299 -13.100 -3.096 -2.398 1.00 0.00 H new ATOM 0 HE2 HIS A 299 -15.391 -3.896 -1.576 1.00 0.00 H new ATOM 126 N VAL A 300 -13.964 0.929 -0.258 1.00 0.00 N ATOM 127 CA VAL A 300 -12.597 1.085 0.257 1.00 0.00 C ATOM 128 C VAL A 300 -11.841 -0.250 0.228 1.00 0.00 C ATOM 129 O VAL A 300 -11.662 -0.885 1.269 1.00 0.00 O ATOM 130 CB VAL A 300 -12.651 1.610 1.702 1.00 0.00 C ATOM 131 CG1 VAL A 300 -12.586 3.139 1.703 1.00 0.00 C ATOM 132 CG2 VAL A 300 -13.961 1.163 2.356 1.00 0.00 C ATOM 0 H VAL A 300 -14.518 0.220 0.222 1.00 0.00 H new ATOM 0 HA VAL A 300 -12.069 1.794 -0.380 1.00 0.00 H new ATOM 0 HB VAL A 300 -11.803 1.211 2.259 1.00 0.00 H new ATOM 0 HG11 VAL A 300 -12.625 3.504 2.729 1.00 0.00 H new ATOM 0 HG12 VAL A 300 -11.656 3.464 1.237 1.00 0.00 H new ATOM 0 HG13 VAL A 300 -13.431 3.539 1.143 1.00 0.00 H new ATOM 0 HG21 VAL A 300 -14.001 1.534 3.380 1.00 0.00 H new ATOM 0 HG22 VAL A 300 -14.804 1.562 1.792 1.00 0.00 H new ATOM 0 HG23 VAL A 300 -14.012 0.074 2.362 1.00 0.00 H new ATOM 142 N PRO A 301 -11.386 -0.682 -0.930 1.00 0.00 N ATOM 143 CA PRO A 301 -10.628 -1.960 -1.031 1.00 0.00 C ATOM 144 C PRO A 301 -9.380 -1.924 -0.162 1.00 0.00 C ATOM 145 O PRO A 301 -8.877 -2.959 0.277 1.00 0.00 O ATOM 146 CB PRO A 301 -10.255 -2.041 -2.508 1.00 0.00 C ATOM 147 CG PRO A 301 -10.128 -0.622 -2.954 1.00 0.00 C ATOM 148 CD PRO A 301 -11.001 0.232 -2.024 1.00 0.00 C ATOM 0 HA PRO A 301 -11.205 -2.820 -0.690 1.00 0.00 H new ATOM 0 HB2 PRO A 301 -9.321 -2.584 -2.650 1.00 0.00 H new ATOM 0 HB3 PRO A 301 -11.019 -2.567 -3.080 1.00 0.00 H new ATOM 0 HG2 PRO A 301 -9.088 -0.297 -2.910 1.00 0.00 H new ATOM 0 HG3 PRO A 301 -10.451 -0.515 -3.989 1.00 0.00 H new ATOM 0 HD2 PRO A 301 -10.451 1.094 -1.645 1.00 0.00 H new ATOM 0 HD3 PRO A 301 -11.877 0.617 -2.546 1.00 0.00 H new ATOM 156 N GLY A 302 -8.892 -0.710 0.083 1.00 0.00 N ATOM 157 CA GLY A 302 -7.705 -0.521 0.903 1.00 0.00 C ATOM 158 C GLY A 302 -7.271 0.948 0.930 1.00 0.00 C ATOM 159 O GLY A 302 -7.198 1.615 -0.103 1.00 0.00 O ATOM 0 H GLY A 302 -9.301 0.153 -0.275 1.00 0.00 H new ATOM 0 HA2 GLY A 302 -7.905 -0.861 1.919 1.00 0.00 H new ATOM 0 HA3 GLY A 302 -6.892 -1.135 0.515 1.00 0.00 H new ATOM 163 N GLY A 303 -6.982 1.422 2.132 1.00 0.00 N ATOM 164 CA GLY A 303 -6.539 2.803 2.359 1.00 0.00 C ATOM 165 C GLY A 303 -5.121 2.824 2.942 1.00 0.00 C ATOM 166 O GLY A 303 -4.860 3.487 3.946 1.00 0.00 O ATOM 0 H GLY A 303 -7.046 0.865 2.984 1.00 0.00 H new ATOM 0 HA2 GLY A 303 -6.561 3.357 1.420 1.00 0.00 H new ATOM 0 HA3 GLY A 303 -7.226 3.304 3.041 1.00 0.00 H new ATOM 170 N GLY A 304 -4.228 2.062 2.321 1.00 0.00 N ATOM 171 CA GLY A 304 -2.840 1.941 2.778 1.00 0.00 C ATOM 172 C GLY A 304 -2.693 0.656 3.584 1.00 0.00 C ATOM 173 O GLY A 304 -1.585 0.216 3.897 1.00 0.00 O ATOM 0 H GLY A 304 -4.440 1.511 1.489 1.00 0.00 H new ATOM 0 HA2 GLY A 304 -2.162 1.930 1.924 1.00 0.00 H new ATOM 0 HA3 GLY A 304 -2.568 2.802 3.389 1.00 0.00 H new ATOM 177 N SER A 305 -3.837 0.028 3.835 1.00 0.00 N ATOM 178 CA SER A 305 -3.906 -1.261 4.513 1.00 0.00 C ATOM 179 C SER A 305 -3.677 -2.329 3.461 1.00 0.00 C ATOM 180 O SER A 305 -3.747 -3.529 3.724 1.00 0.00 O ATOM 181 CB SER A 305 -5.276 -1.456 5.167 1.00 0.00 C ATOM 182 OG SER A 305 -5.278 -2.662 5.925 1.00 0.00 O ATOM 0 H SER A 305 -4.749 0.402 3.572 1.00 0.00 H new ATOM 0 HA SER A 305 -3.155 -1.317 5.301 1.00 0.00 H new ATOM 0 HB2 SER A 305 -5.505 -0.609 5.813 1.00 0.00 H new ATOM 0 HB3 SER A 305 -6.053 -1.494 4.403 1.00 0.00 H new ATOM 0 HG SER A 305 -4.719 -3.331 5.477 1.00 0.00 H new ATOM 188 N VAL A 306 -3.492 -1.841 2.241 1.00 0.00 N ATOM 189 CA VAL A 306 -3.346 -2.687 1.067 1.00 0.00 C ATOM 190 C VAL A 306 -2.170 -3.644 1.191 1.00 0.00 C ATOM 191 O VAL A 306 -2.289 -4.798 0.792 1.00 0.00 O ATOM 192 CB VAL A 306 -3.064 -1.778 -0.127 1.00 0.00 C ATOM 193 CG1 VAL A 306 -2.865 -2.617 -1.383 1.00 0.00 C ATOM 194 CG2 VAL A 306 -4.218 -0.790 -0.326 1.00 0.00 C ATOM 0 H VAL A 306 -3.439 -0.843 2.039 1.00 0.00 H new ATOM 0 HA VAL A 306 -4.259 -3.271 0.953 1.00 0.00 H new ATOM 0 HB VAL A 306 -2.153 -1.212 0.068 1.00 0.00 H new ATOM 0 HG11 VAL A 306 -2.664 -1.961 -2.230 1.00 0.00 H new ATOM 0 HG12 VAL A 306 -2.022 -3.293 -1.239 1.00 0.00 H new ATOM 0 HG13 VAL A 306 -3.766 -3.198 -1.579 1.00 0.00 H new ATOM 0 HG21 VAL A 306 -4.004 -0.148 -1.180 1.00 0.00 H new ATOM 0 HG22 VAL A 306 -5.141 -1.341 -0.508 1.00 0.00 H new ATOM 0 HG23 VAL A 306 -4.331 -0.178 0.569 1.00 0.00 H new ATOM 204 N GLN A 307 -1.050 -3.133 1.721 1.00 0.00 N ATOM 205 CA GLN A 307 0.192 -3.907 1.904 1.00 0.00 C ATOM 206 C GLN A 307 1.317 -3.182 1.157 1.00 0.00 C ATOM 207 O GLN A 307 1.062 -2.227 0.426 1.00 0.00 O ATOM 208 CB GLN A 307 0.036 -5.372 1.413 1.00 0.00 C ATOM 209 CG GLN A 307 1.281 -6.225 1.734 1.00 0.00 C ATOM 210 CD GLN A 307 1.048 -7.669 1.294 1.00 0.00 C ATOM 211 OE1 GLN A 307 -0.062 -8.031 0.905 1.00 0.00 O ATOM 212 NE2 GLN A 307 2.039 -8.520 1.329 1.00 0.00 N ATOM 0 H GLN A 307 -0.977 -2.166 2.037 1.00 0.00 H new ATOM 0 HA GLN A 307 0.431 -3.969 2.966 1.00 0.00 H new ATOM 0 HB2 GLN A 307 -0.841 -5.820 1.881 1.00 0.00 H new ATOM 0 HB3 GLN A 307 -0.139 -5.377 0.337 1.00 0.00 H new ATOM 0 HG2 GLN A 307 2.154 -5.817 1.225 1.00 0.00 H new ATOM 0 HG3 GLN A 307 1.491 -6.191 2.803 1.00 0.00 H new ATOM 0 HE21 GLN A 307 2.959 -8.219 1.652 1.00 0.00 H new ATOM 0 HE22 GLN A 307 1.893 -9.485 1.034 1.00 0.00 H new ATOM 221 N ILE A 308 2.542 -3.639 1.331 1.00 0.00 N ATOM 222 CA ILE A 308 3.688 -3.027 0.653 1.00 0.00 C ATOM 223 C ILE A 308 4.402 -4.064 -0.211 1.00 0.00 C ATOM 224 O ILE A 308 4.325 -5.263 0.055 1.00 0.00 O ATOM 225 CB ILE A 308 4.663 -2.478 1.706 1.00 0.00 C ATOM 226 CG1 ILE A 308 5.308 -3.648 2.476 1.00 0.00 C ATOM 227 CG2 ILE A 308 3.902 -1.582 2.681 1.00 0.00 C ATOM 228 CD1 ILE A 308 6.357 -3.117 3.456 1.00 0.00 C ATOM 0 H ILE A 308 2.778 -4.429 1.932 1.00 0.00 H new ATOM 0 HA ILE A 308 3.337 -2.216 0.015 1.00 0.00 H new ATOM 0 HB ILE A 308 5.444 -1.900 1.212 1.00 0.00 H new ATOM 0 HG12 ILE A 308 4.542 -4.204 3.017 1.00 0.00 H new ATOM 0 HG13 ILE A 308 5.772 -4.343 1.776 1.00 0.00 H new ATOM 0 HG21 ILE A 308 4.591 -1.191 3.429 1.00 0.00 H new ATOM 0 HG22 ILE A 308 3.449 -0.753 2.136 1.00 0.00 H new ATOM 0 HG23 ILE A 308 3.121 -2.161 3.174 1.00 0.00 H new ATOM 0 HD11 ILE A 308 6.807 -3.951 3.995 1.00 0.00 H new ATOM 0 HD12 ILE A 308 7.131 -2.581 2.906 1.00 0.00 H new ATOM 0 HD13 ILE A 308 5.882 -2.440 4.166 1.00 0.00 H new ATOM 240 N VAL A 309 5.102 -3.593 -1.241 1.00 0.00 N ATOM 241 CA VAL A 309 5.836 -4.489 -2.134 1.00 0.00 C ATOM 242 C VAL A 309 7.256 -3.979 -2.403 1.00 0.00 C ATOM 243 O VAL A 309 8.030 -4.632 -3.102 1.00 0.00 O ATOM 244 CB VAL A 309 5.083 -4.604 -3.462 1.00 0.00 C ATOM 245 CG1 VAL A 309 5.831 -5.555 -4.396 1.00 0.00 C ATOM 246 CG2 VAL A 309 3.668 -5.131 -3.210 1.00 0.00 C ATOM 0 H VAL A 309 5.177 -2.604 -1.477 1.00 0.00 H new ATOM 0 HA VAL A 309 5.911 -5.463 -1.650 1.00 0.00 H new ATOM 0 HB VAL A 309 5.020 -3.620 -3.927 1.00 0.00 H new ATOM 0 HG11 VAL A 309 5.293 -5.635 -5.341 1.00 0.00 H new ATOM 0 HG12 VAL A 309 6.834 -5.169 -4.581 1.00 0.00 H new ATOM 0 HG13 VAL A 309 5.901 -6.539 -3.933 1.00 0.00 H new ATOM 0 HG21 VAL A 309 3.136 -5.211 -4.158 1.00 0.00 H new ATOM 0 HG22 VAL A 309 3.724 -6.113 -2.741 1.00 0.00 H new ATOM 0 HG23 VAL A 309 3.136 -4.444 -2.552 1.00 0.00 H new ATOM 256 N TYR A 310 7.566 -2.783 -1.904 1.00 0.00 N ATOM 257 CA TYR A 310 8.866 -2.166 -2.164 1.00 0.00 C ATOM 258 C TYR A 310 10.011 -2.936 -1.533 1.00 0.00 C ATOM 259 O TYR A 310 11.169 -2.749 -1.913 1.00 0.00 O ATOM 260 CB TYR A 310 8.850 -0.654 -1.827 1.00 0.00 C ATOM 261 CG TYR A 310 9.178 -0.271 -0.382 1.00 0.00 C ATOM 262 CD1 TYR A 310 8.346 -0.611 0.696 1.00 0.00 C ATOM 263 CD2 TYR A 310 10.254 0.607 -0.162 1.00 0.00 C ATOM 264 CE1 TYR A 310 8.602 -0.099 1.974 1.00 0.00 C ATOM 265 CE2 TYR A 310 10.517 1.100 1.121 1.00 0.00 C ATOM 266 CZ TYR A 310 9.688 0.748 2.190 1.00 0.00 C ATOM 267 OH TYR A 310 9.935 1.248 3.453 1.00 0.00 O ATOM 0 H TYR A 310 6.940 -2.226 -1.322 1.00 0.00 H new ATOM 0 HA TYR A 310 9.057 -2.227 -3.235 1.00 0.00 H new ATOM 0 HB2 TYR A 310 9.561 -0.151 -2.483 1.00 0.00 H new ATOM 0 HB3 TYR A 310 7.862 -0.262 -2.068 1.00 0.00 H new ATOM 0 HD1 TYR A 310 7.505 -1.270 0.539 1.00 0.00 H new ATOM 0 HD2 TYR A 310 10.882 0.903 -0.989 1.00 0.00 H new ATOM 0 HE1 TYR A 310 7.954 -0.362 2.797 1.00 0.00 H new ATOM 0 HE2 TYR A 310 11.361 1.753 1.285 1.00 0.00 H new ATOM 0 HH TYR A 310 10.730 1.820 3.428 1.00 0.00 H new ATOM 277 N LYS A 311 9.702 -3.787 -0.565 1.00 0.00 N ATOM 278 CA LYS A 311 10.747 -4.553 0.098 1.00 0.00 C ATOM 279 C LYS A 311 11.713 -3.555 0.719 1.00 0.00 C ATOM 280 O LYS A 311 12.870 -3.445 0.315 1.00 0.00 O ATOM 281 CB LYS A 311 11.485 -5.468 -0.916 1.00 0.00 C ATOM 282 CG LYS A 311 11.207 -6.955 -0.608 1.00 0.00 C ATOM 283 CD LYS A 311 12.199 -7.845 -1.370 1.00 0.00 C ATOM 284 CE LYS A 311 11.721 -8.022 -2.809 1.00 0.00 C ATOM 285 NZ LYS A 311 10.354 -8.613 -2.802 1.00 0.00 N ATOM 0 H LYS A 311 8.756 -3.963 -0.226 1.00 0.00 H new ATOM 0 HA LYS A 311 10.319 -5.200 0.863 1.00 0.00 H new ATOM 0 HB2 LYS A 311 11.159 -5.234 -1.929 1.00 0.00 H new ATOM 0 HB3 LYS A 311 12.557 -5.276 -0.874 1.00 0.00 H new ATOM 0 HG2 LYS A 311 11.294 -7.135 0.464 1.00 0.00 H new ATOM 0 HG3 LYS A 311 10.186 -7.209 -0.892 1.00 0.00 H new ATOM 0 HD2 LYS A 311 13.192 -7.395 -1.358 1.00 0.00 H new ATOM 0 HD3 LYS A 311 12.283 -8.816 -0.881 1.00 0.00 H new ATOM 0 HE2 LYS A 311 11.712 -7.061 -3.323 1.00 0.00 H new ATOM 0 HE3 LYS A 311 12.407 -8.669 -3.356 1.00 0.00 H new ATOM 0 HZ1 LYS A 311 10.226 -9.201 -3.650 1.00 0.00 H new ATOM 0 HZ2 LYS A 311 10.234 -9.200 -1.952 1.00 0.00 H new ATOM 0 HZ3 LYS A 311 9.646 -7.851 -2.799 1.00 0.00 H new ATOM 299 N PRO A 312 11.230 -2.808 1.674 1.00 0.00 N ATOM 300 CA PRO A 312 12.024 -1.764 2.364 1.00 0.00 C ATOM 301 C PRO A 312 13.532 -1.847 2.119 1.00 0.00 C ATOM 302 O PRO A 312 14.111 -0.920 1.554 1.00 0.00 O ATOM 303 CB PRO A 312 11.652 -2.022 3.807 1.00 0.00 C ATOM 304 CG PRO A 312 10.203 -2.351 3.767 1.00 0.00 C ATOM 305 CD PRO A 312 9.957 -3.017 2.401 1.00 0.00 C ATOM 0 HA PRO A 312 11.803 -0.758 2.008 1.00 0.00 H new ATOM 0 HB2 PRO A 312 12.234 -2.843 4.226 1.00 0.00 H new ATOM 0 HB3 PRO A 312 11.843 -1.147 4.428 1.00 0.00 H new ATOM 0 HG2 PRO A 312 9.932 -3.022 4.583 1.00 0.00 H new ATOM 0 HG3 PRO A 312 9.596 -1.453 3.878 1.00 0.00 H new ATOM 0 HD2 PRO A 312 9.726 -4.077 2.508 1.00 0.00 H new ATOM 0 HD3 PRO A 312 9.117 -2.559 1.878 1.00 0.00 H new ATOM 313 N VAL A 313 14.169 -2.941 2.523 1.00 0.00 N ATOM 314 CA VAL A 313 15.613 -3.081 2.308 1.00 0.00 C ATOM 315 C VAL A 313 16.111 -4.447 2.764 1.00 0.00 C ATOM 316 O VAL A 313 17.271 -4.598 3.149 1.00 0.00 O ATOM 317 CB VAL A 313 16.379 -1.979 3.064 1.00 0.00 C ATOM 318 CG1 VAL A 313 16.544 -2.366 4.540 1.00 0.00 C ATOM 319 CG2 VAL A 313 17.760 -1.788 2.418 1.00 0.00 C ATOM 0 H VAL A 313 13.724 -3.730 2.992 1.00 0.00 H new ATOM 0 HA VAL A 313 15.796 -2.983 1.238 1.00 0.00 H new ATOM 0 HB VAL A 313 15.816 -1.047 3.008 1.00 0.00 H new ATOM 0 HG11 VAL A 313 17.087 -1.579 5.064 1.00 0.00 H new ATOM 0 HG12 VAL A 313 15.562 -2.494 4.995 1.00 0.00 H new ATOM 0 HG13 VAL A 313 17.101 -3.300 4.611 1.00 0.00 H new ATOM 0 HG21 VAL A 313 18.306 -1.009 2.950 1.00 0.00 H new ATOM 0 HG22 VAL A 313 18.319 -2.723 2.470 1.00 0.00 H new ATOM 0 HG23 VAL A 313 17.637 -1.497 1.375 1.00 0.00 H new ATOM 329 N ASP A 314 15.233 -5.432 2.737 1.00 0.00 N ATOM 330 CA ASP A 314 15.600 -6.768 3.171 1.00 0.00 C ATOM 331 C ASP A 314 16.780 -7.327 2.378 1.00 0.00 C ATOM 332 O ASP A 314 17.622 -8.027 2.933 1.00 0.00 O ATOM 333 CB ASP A 314 14.400 -7.700 3.029 1.00 0.00 C ATOM 334 CG ASP A 314 13.314 -7.301 4.022 1.00 0.00 C ATOM 335 OD1 ASP A 314 12.205 -7.791 3.881 1.00 0.00 O ATOM 336 OD2 ASP A 314 13.605 -6.519 4.911 1.00 0.00 O ATOM 0 H ASP A 314 14.268 -5.335 2.422 1.00 0.00 H new ATOM 0 HA ASP A 314 15.906 -6.703 4.215 1.00 0.00 H new ATOM 0 HB2 ASP A 314 14.010 -7.653 2.012 1.00 0.00 H new ATOM 0 HB3 ASP A 314 14.706 -8.731 3.206 1.00 0.00 H new ATOM 341 N LEU A 315 16.832 -7.042 1.079 1.00 0.00 N ATOM 342 CA LEU A 315 17.917 -7.568 0.254 1.00 0.00 C ATOM 343 C LEU A 315 19.276 -7.129 0.836 1.00 0.00 C ATOM 344 O LEU A 315 20.220 -7.911 0.893 1.00 0.00 O ATOM 345 CB LEU A 315 17.709 -7.032 -1.187 1.00 0.00 C ATOM 346 CG LEU A 315 18.701 -7.594 -2.261 1.00 0.00 C ATOM 347 CD1 LEU A 315 19.923 -8.306 -1.673 1.00 0.00 C ATOM 348 CD2 LEU A 315 17.961 -8.589 -3.166 1.00 0.00 C ATOM 0 H LEU A 315 16.153 -6.464 0.584 1.00 0.00 H new ATOM 0 HA LEU A 315 17.912 -8.658 0.239 1.00 0.00 H new ATOM 0 HB2 LEU A 315 16.691 -7.265 -1.500 1.00 0.00 H new ATOM 0 HB3 LEU A 315 17.797 -5.946 -1.169 1.00 0.00 H new ATOM 0 HG LEU A 315 19.066 -6.728 -2.813 1.00 0.00 H new ATOM 0 HD11 LEU A 315 20.559 -8.665 -2.482 1.00 0.00 H new ATOM 0 HD12 LEU A 315 20.485 -7.610 -1.051 1.00 0.00 H new ATOM 0 HD13 LEU A 315 19.595 -9.151 -1.067 1.00 0.00 H new ATOM 0 HD21 LEU A 315 18.649 -8.982 -3.914 1.00 0.00 H new ATOM 0 HD22 LEU A 315 17.573 -9.410 -2.563 1.00 0.00 H new ATOM 0 HD23 LEU A 315 17.134 -8.083 -3.664 1.00 0.00 H new ATOM 360 N SER A 316 19.356 -5.886 1.315 1.00 0.00 N ATOM 361 CA SER A 316 20.599 -5.382 1.919 1.00 0.00 C ATOM 362 C SER A 316 20.978 -6.158 3.178 1.00 0.00 C ATOM 363 O SER A 316 22.147 -6.214 3.555 1.00 0.00 O ATOM 364 CB SER A 316 20.456 -3.902 2.265 1.00 0.00 C ATOM 365 OG SER A 316 19.513 -3.755 3.319 1.00 0.00 O ATOM 0 H SER A 316 18.588 -5.215 1.299 1.00 0.00 H new ATOM 0 HA SER A 316 21.392 -5.518 1.183 1.00 0.00 H new ATOM 0 HB2 SER A 316 21.420 -3.492 2.565 1.00 0.00 H new ATOM 0 HB3 SER A 316 20.130 -3.342 1.389 1.00 0.00 H new ATOM 0 HG SER A 316 18.820 -4.442 3.236 1.00 0.00 H new ATOM 371 N LYS A 317 19.977 -6.714 3.845 1.00 0.00 N ATOM 372 CA LYS A 317 20.199 -7.444 5.090 1.00 0.00 C ATOM 373 C LYS A 317 21.170 -8.614 4.907 1.00 0.00 C ATOM 374 O LYS A 317 21.954 -8.915 5.804 1.00 0.00 O ATOM 375 CB LYS A 317 18.862 -7.949 5.620 1.00 0.00 C ATOM 376 CG LYS A 317 19.055 -8.577 6.996 1.00 0.00 C ATOM 377 CD LYS A 317 17.716 -9.124 7.486 1.00 0.00 C ATOM 378 CE LYS A 317 17.866 -9.602 8.927 1.00 0.00 C ATOM 379 NZ LYS A 317 18.172 -8.439 9.808 1.00 0.00 N ATOM 0 H LYS A 317 19.002 -6.675 3.547 1.00 0.00 H new ATOM 0 HA LYS A 317 20.653 -6.760 5.807 1.00 0.00 H new ATOM 0 HB2 LYS A 317 18.151 -7.125 5.683 1.00 0.00 H new ATOM 0 HB3 LYS A 317 18.441 -8.682 4.932 1.00 0.00 H new ATOM 0 HG2 LYS A 317 19.792 -9.378 6.944 1.00 0.00 H new ATOM 0 HG3 LYS A 317 19.438 -7.836 7.698 1.00 0.00 H new ATOM 0 HD2 LYS A 317 16.950 -8.351 7.425 1.00 0.00 H new ATOM 0 HD3 LYS A 317 17.391 -9.947 6.849 1.00 0.00 H new ATOM 0 HE2 LYS A 317 16.949 -10.090 9.257 1.00 0.00 H new ATOM 0 HE3 LYS A 317 18.663 -10.342 8.995 1.00 0.00 H new ATOM 0 HZ1 LYS A 317 17.851 -8.643 10.776 1.00 0.00 H new ATOM 0 HZ2 LYS A 317 19.198 -8.267 9.813 1.00 0.00 H new ATOM 0 HZ3 LYS A 317 17.681 -7.594 9.451 1.00 0.00 H new ATOM 393 N VAL A 318 21.112 -9.284 3.758 1.00 0.00 N ATOM 394 CA VAL A 318 21.996 -10.422 3.521 1.00 0.00 C ATOM 395 C VAL A 318 23.416 -9.958 3.201 1.00 0.00 C ATOM 396 O VAL A 318 23.622 -9.013 2.439 1.00 0.00 O ATOM 397 CB VAL A 318 21.452 -11.295 2.380 1.00 0.00 C ATOM 398 CG1 VAL A 318 20.045 -11.780 2.744 1.00 0.00 C ATOM 399 CG2 VAL A 318 21.406 -10.491 1.063 1.00 0.00 C ATOM 0 H VAL A 318 20.476 -9.065 2.991 1.00 0.00 H new ATOM 0 HA VAL A 318 22.031 -11.017 4.434 1.00 0.00 H new ATOM 0 HB VAL A 318 22.111 -12.152 2.239 1.00 0.00 H new ATOM 0 HG11 VAL A 318 19.654 -12.400 1.937 1.00 0.00 H new ATOM 0 HG12 VAL A 318 20.088 -12.365 3.663 1.00 0.00 H new ATOM 0 HG13 VAL A 318 19.391 -10.921 2.891 1.00 0.00 H new ATOM 0 HG21 VAL A 318 21.018 -11.123 0.264 1.00 0.00 H new ATOM 0 HG22 VAL A 318 20.756 -9.625 1.188 1.00 0.00 H new ATOM 0 HG23 VAL A 318 22.411 -10.156 0.806 1.00 0.00 H new ATOM 409 N THR A 319 24.397 -10.630 3.794 1.00 0.00 N ATOM 410 CA THR A 319 25.793 -10.279 3.567 1.00 0.00 C ATOM 411 C THR A 319 25.968 -8.765 3.588 1.00 0.00 C ATOM 412 O THR A 319 25.985 -8.175 2.521 1.00 0.00 O ATOM 413 CB THR A 319 26.256 -10.834 2.217 1.00 0.00 C ATOM 414 OG1 THR A 319 26.004 -12.231 2.173 1.00 0.00 O ATOM 415 CG2 THR A 319 27.754 -10.578 2.042 1.00 0.00 C ATOM 416 OXT THR A 319 26.083 -8.218 4.673 1.00 0.00 O ATOM 0 H THR A 319 24.253 -11.414 4.430 1.00 0.00 H new ATOM 0 HA THR A 319 26.397 -10.715 4.363 1.00 0.00 H new ATOM 0 HB THR A 319 25.711 -10.339 1.413 1.00 0.00 H new ATOM 0 HG1 THR A 319 26.298 -12.589 1.309 1.00 0.00 H new ATOM 0 HG21 THR A 319 28.081 -10.974 1.081 1.00 0.00 H new ATOM 0 HG22 THR A 319 27.946 -9.506 2.077 1.00 0.00 H new ATOM 0 HG23 THR A 319 28.304 -11.072 2.843 1.00 0.00 H new