USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=6 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 -37:sc= 0.0448 USER MOD Single : A 294 LYS NZ :NH3+ 157:sc= -0.175 (180deg=-1.08) USER MOD Single : A 296 ASN : amide:sc= -0.109 K(o=-0.11,f=-2.1!) 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=-0.033) USER MOD Single : A 305 SER OG : rot 180:sc= 0 USER MOD Single : A 307 GLN : amide:sc= -0.05 X(o=-0.05,f=-0.05) 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 180:sc=-0.00753 USER MOD Single : A 317 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 319 THR OG1 : rot 180:sc= -0.0033 USER MOD ----------------------------------------------------------------- ATOM 8 N SER A 293 -24.946 14.059 -8.568 1.00 0.00 N ATOM 9 CA SER A 293 -24.489 12.915 -7.782 1.00 0.00 C ATOM 10 C SER A 293 -24.904 13.047 -6.319 1.00 0.00 C ATOM 11 O SER A 293 -25.095 14.151 -5.809 1.00 0.00 O ATOM 12 CB SER A 293 -22.968 12.805 -7.867 1.00 0.00 C ATOM 13 OG SER A 293 -22.385 13.949 -7.255 1.00 0.00 O ATOM 0 HA SER A 293 -24.952 12.018 -8.193 1.00 0.00 H new ATOM 0 HB2 SER A 293 -22.628 11.897 -7.369 1.00 0.00 H new ATOM 0 HB3 SER A 293 -22.653 12.734 -8.908 1.00 0.00 H new ATOM 0 HG SER A 293 -22.935 14.738 -7.446 1.00 0.00 H new ATOM 19 N LYS A 294 -25.036 11.904 -5.657 1.00 0.00 N ATOM 20 CA LYS A 294 -25.424 11.871 -4.250 1.00 0.00 C ATOM 21 C LYS A 294 -24.491 12.718 -3.385 1.00 0.00 C ATOM 22 O LYS A 294 -24.272 13.900 -3.646 1.00 0.00 O ATOM 23 CB LYS A 294 -25.367 10.437 -3.741 1.00 0.00 C ATOM 24 CG LYS A 294 -26.381 9.566 -4.464 1.00 0.00 C ATOM 25 CD LYS A 294 -26.335 8.183 -3.825 1.00 0.00 C ATOM 26 CE LYS A 294 -27.258 7.230 -4.580 1.00 0.00 C ATOM 27 NZ LYS A 294 -26.914 7.255 -6.028 1.00 0.00 N ATOM 0 H LYS A 294 -24.880 10.985 -6.072 1.00 0.00 H new ATOM 0 HA LYS A 294 -26.434 12.275 -4.180 1.00 0.00 H new ATOM 0 HB2 LYS A 294 -24.365 10.034 -3.888 1.00 0.00 H new ATOM 0 HB3 LYS A 294 -25.564 10.419 -2.669 1.00 0.00 H new ATOM 0 HG2 LYS A 294 -27.381 9.993 -4.382 1.00 0.00 H new ATOM 0 HG3 LYS A 294 -26.146 9.505 -5.527 1.00 0.00 H new ATOM 0 HD2 LYS A 294 -25.314 7.801 -3.838 1.00 0.00 H new ATOM 0 HD3 LYS A 294 -26.639 8.246 -2.780 1.00 0.00 H new ATOM 0 HE2 LYS A 294 -27.155 6.218 -4.187 1.00 0.00 H new ATOM 0 HE3 LYS A 294 -28.298 7.523 -4.437 1.00 0.00 H new ATOM 0 HZ1 LYS A 294 -27.235 6.373 -6.476 1.00 0.00 H new ATOM 0 HZ2 LYS A 294 -27.382 8.065 -6.482 1.00 0.00 H new ATOM 0 HZ3 LYS A 294 -25.884 7.344 -6.139 1.00 0.00 H new ATOM 41 N ASP A 295 -23.949 12.076 -2.346 1.00 0.00 N ATOM 42 CA ASP A 295 -23.036 12.719 -1.414 1.00 0.00 C ATOM 43 C ASP A 295 -21.586 12.532 -1.844 1.00 0.00 C ATOM 44 O ASP A 295 -20.670 12.892 -1.105 1.00 0.00 O ATOM 45 CB ASP A 295 -23.239 12.171 -0.001 1.00 0.00 C ATOM 46 CG ASP A 295 -24.616 12.571 0.518 1.00 0.00 C ATOM 47 OD1 ASP A 295 -25.031 12.022 1.525 1.00 0.00 O ATOM 48 OD2 ASP A 295 -25.234 13.423 -0.099 1.00 0.00 O ATOM 0 H ASP A 295 -24.135 11.096 -2.133 1.00 0.00 H new ATOM 0 HA ASP A 295 -23.257 13.786 -1.415 1.00 0.00 H new ATOM 0 HB2 ASP A 295 -23.144 11.085 -0.006 1.00 0.00 H new ATOM 0 HB3 ASP A 295 -22.465 12.556 0.663 1.00 0.00 H new ATOM 53 N ASN A 296 -21.370 11.973 -3.035 1.00 0.00 N ATOM 54 CA ASN A 296 -20.003 11.772 -3.501 1.00 0.00 C ATOM 55 C ASN A 296 -19.217 10.865 -2.559 1.00 0.00 C ATOM 56 O ASN A 296 -18.143 11.233 -2.085 1.00 0.00 O ATOM 57 CB ASN A 296 -19.288 13.115 -3.614 1.00 0.00 C ATOM 58 CG ASN A 296 -18.056 12.977 -4.498 1.00 0.00 C ATOM 59 OD1 ASN A 296 -17.948 12.024 -5.270 1.00 0.00 O ATOM 60 ND2 ASN A 296 -17.113 13.874 -4.425 1.00 0.00 N ATOM 0 H ASN A 296 -22.100 11.661 -3.675 1.00 0.00 H new ATOM 0 HA ASN A 296 -20.055 11.292 -4.478 1.00 0.00 H new ATOM 0 HB2 ASN A 296 -19.963 13.862 -4.032 1.00 0.00 H new ATOM 0 HB3 ASN A 296 -18.998 13.466 -2.624 1.00 0.00 H new ATOM 0 HD21 ASN A 296 -16.281 13.788 -5.009 1.00 0.00 H new ATOM 0 HD22 ASN A 296 -17.207 14.662 -3.784 1.00 0.00 H new ATOM 67 N ILE A 297 -19.774 9.700 -2.254 1.00 0.00 N ATOM 68 CA ILE A 297 -19.128 8.789 -1.317 1.00 0.00 C ATOM 69 C ILE A 297 -17.805 8.272 -1.855 1.00 0.00 C ATOM 70 O ILE A 297 -17.668 7.896 -3.020 1.00 0.00 O ATOM 71 CB ILE A 297 -20.037 7.588 -1.092 1.00 0.00 C ATOM 72 CG1 ILE A 297 -21.379 8.064 -0.537 1.00 0.00 C ATOM 73 CG2 ILE A 297 -19.381 6.609 -0.107 1.00 0.00 C ATOM 74 CD1 ILE A 297 -22.347 6.881 -0.454 1.00 0.00 C ATOM 0 H ILE A 297 -20.659 9.366 -2.635 1.00 0.00 H new ATOM 0 HA ILE A 297 -18.944 9.337 -0.393 1.00 0.00 H new ATOM 0 HB ILE A 297 -20.198 7.076 -2.040 1.00 0.00 H new ATOM 0 HG12 ILE A 297 -21.240 8.504 0.451 1.00 0.00 H new ATOM 0 HG13 ILE A 297 -21.794 8.842 -1.177 1.00 0.00 H new ATOM 0 HG21 ILE A 297 -20.038 5.753 0.048 1.00 0.00 H new ATOM 0 HG22 ILE A 297 -18.429 6.267 -0.514 1.00 0.00 H new ATOM 0 HG23 ILE A 297 -19.209 7.111 0.845 1.00 0.00 H new ATOM 0 HD11 ILE A 297 -23.304 7.221 -0.058 1.00 0.00 H new ATOM 0 HD12 ILE A 297 -22.495 6.461 -1.449 1.00 0.00 H new ATOM 0 HD13 ILE A 297 -21.933 6.117 0.204 1.00 0.00 H new ATOM 86 N LYS A 298 -16.837 8.295 -0.951 1.00 0.00 N ATOM 87 CA LYS A 298 -15.472 7.873 -1.213 1.00 0.00 C ATOM 88 C LYS A 298 -15.295 6.359 -1.126 1.00 0.00 C ATOM 89 O LYS A 298 -15.812 5.713 -0.214 1.00 0.00 O ATOM 90 CB LYS A 298 -14.566 8.546 -0.196 1.00 0.00 C ATOM 91 CG LYS A 298 -13.113 8.294 -0.559 1.00 0.00 C ATOM 92 CD LYS A 298 -12.225 8.926 0.504 1.00 0.00 C ATOM 93 CE LYS A 298 -10.768 8.809 0.076 1.00 0.00 C ATOM 94 NZ LYS A 298 -9.896 9.360 1.148 1.00 0.00 N ATOM 0 H LYS A 298 -16.984 8.615 0.006 1.00 0.00 H new ATOM 0 HA LYS A 298 -15.216 8.163 -2.232 1.00 0.00 H new ATOM 0 HB2 LYS A 298 -14.764 9.618 -0.171 1.00 0.00 H new ATOM 0 HB3 LYS A 298 -14.774 8.160 0.802 1.00 0.00 H new ATOM 0 HG2 LYS A 298 -12.920 7.223 -0.624 1.00 0.00 H new ATOM 0 HG3 LYS A 298 -12.890 8.718 -1.538 1.00 0.00 H new ATOM 0 HD2 LYS A 298 -12.493 9.974 0.642 1.00 0.00 H new ATOM 0 HD3 LYS A 298 -12.376 8.429 1.463 1.00 0.00 H new ATOM 0 HE2 LYS A 298 -10.515 7.766 -0.114 1.00 0.00 H new ATOM 0 HE3 LYS A 298 -10.606 9.351 -0.856 1.00 0.00 H new ATOM 0 HZ1 LYS A 298 -8.900 9.282 0.860 1.00 0.00 H new ATOM 0 HZ2 LYS A 298 -10.133 10.360 1.308 1.00 0.00 H new ATOM 0 HZ3 LYS A 298 -10.045 8.824 2.027 1.00 0.00 H new ATOM 108 N HIS A 299 -14.552 5.802 -2.078 1.00 0.00 N ATOM 109 CA HIS A 299 -14.289 4.367 -2.094 1.00 0.00 C ATOM 110 C HIS A 299 -12.759 4.165 -2.120 1.00 0.00 C ATOM 111 O HIS A 299 -12.065 4.883 -2.839 1.00 0.00 O ATOM 112 CB HIS A 299 -14.927 3.760 -3.343 1.00 0.00 C ATOM 113 CG HIS A 299 -14.865 2.263 -3.251 1.00 0.00 C ATOM 114 ND1 HIS A 299 -15.666 1.559 -2.360 1.00 0.00 N ATOM 115 CD2 HIS A 299 -14.101 1.325 -3.895 1.00 0.00 C ATOM 116 CE1 HIS A 299 -15.368 0.257 -2.488 1.00 0.00 C ATOM 117 NE2 HIS A 299 -14.418 0.056 -3.410 1.00 0.00 N ATOM 0 H HIS A 299 -14.123 6.320 -2.845 1.00 0.00 H new ATOM 0 HA HIS A 299 -14.710 3.880 -1.214 1.00 0.00 H new ATOM 0 HB2 HIS A 299 -15.963 4.088 -3.433 1.00 0.00 H new ATOM 0 HB3 HIS A 299 -14.405 4.103 -4.236 1.00 0.00 H new ATOM 0 HD2 HIS A 299 -13.367 1.536 -4.659 1.00 0.00 H new ATOM 0 HE1 HIS A 299 -15.837 -0.532 -1.918 1.00 0.00 H new ATOM 0 HE2 HIS A 299 -14.013 -0.835 -3.697 1.00 0.00 H new ATOM 126 N VAL A 300 -12.214 3.231 -1.326 1.00 0.00 N ATOM 127 CA VAL A 300 -10.745 3.047 -1.295 1.00 0.00 C ATOM 128 C VAL A 300 -10.304 1.609 -1.618 1.00 0.00 C ATOM 129 O VAL A 300 -9.914 0.861 -0.721 1.00 0.00 O ATOM 130 CB VAL A 300 -10.227 3.434 0.099 1.00 0.00 C ATOM 131 CG1 VAL A 300 -9.992 4.949 0.158 1.00 0.00 C ATOM 132 CG2 VAL A 300 -11.265 3.045 1.157 1.00 0.00 C ATOM 0 H VAL A 300 -12.742 2.608 -0.714 1.00 0.00 H new ATOM 0 HA VAL A 300 -10.323 3.687 -2.070 1.00 0.00 H new ATOM 0 HB VAL A 300 -9.291 2.910 0.293 1.00 0.00 H new ATOM 0 HG11 VAL A 300 -9.625 5.222 1.147 1.00 0.00 H new ATOM 0 HG12 VAL A 300 -9.255 5.232 -0.594 1.00 0.00 H new ATOM 0 HG13 VAL A 300 -10.929 5.470 -0.038 1.00 0.00 H new ATOM 0 HG21 VAL A 300 -10.897 3.320 2.146 1.00 0.00 H new ATOM 0 HG22 VAL A 300 -12.200 3.569 0.959 1.00 0.00 H new ATOM 0 HG23 VAL A 300 -11.437 1.969 1.120 1.00 0.00 H new ATOM 142 N PRO A 301 -10.325 1.219 -2.882 1.00 0.00 N ATOM 143 CA PRO A 301 -9.879 -0.150 -3.277 1.00 0.00 C ATOM 144 C PRO A 301 -8.426 -0.407 -2.892 1.00 0.00 C ATOM 145 O PRO A 301 -8.014 -1.550 -2.693 1.00 0.00 O ATOM 146 CB PRO A 301 -10.021 -0.136 -4.792 1.00 0.00 C ATOM 147 CG PRO A 301 -9.721 1.271 -5.187 1.00 0.00 C ATOM 148 CD PRO A 301 -10.090 2.164 -3.993 1.00 0.00 C ATOM 0 HA PRO A 301 -10.457 -0.931 -2.784 1.00 0.00 H new ATOM 0 HB2 PRO A 301 -9.329 -0.835 -5.261 1.00 0.00 H new ATOM 0 HB3 PRO A 301 -11.026 -0.428 -5.098 1.00 0.00 H new ATOM 0 HG2 PRO A 301 -8.667 1.383 -5.441 1.00 0.00 H new ATOM 0 HG3 PRO A 301 -10.293 1.553 -6.071 1.00 0.00 H new ATOM 0 HD2 PRO A 301 -9.287 2.862 -3.757 1.00 0.00 H new ATOM 0 HD3 PRO A 301 -10.979 2.759 -4.202 1.00 0.00 H new ATOM 156 N GLY A 302 -7.654 0.671 -2.798 1.00 0.00 N ATOM 157 CA GLY A 302 -6.246 0.562 -2.447 1.00 0.00 C ATOM 158 C GLY A 302 -5.664 1.930 -2.100 1.00 0.00 C ATOM 159 O GLY A 302 -5.741 2.873 -2.885 1.00 0.00 O ATOM 0 H GLY A 302 -7.979 1.624 -2.959 1.00 0.00 H new ATOM 0 HA2 GLY A 302 -6.130 -0.113 -1.599 1.00 0.00 H new ATOM 0 HA3 GLY A 302 -5.692 0.127 -3.279 1.00 0.00 H new ATOM 163 N GLY A 303 -5.081 2.016 -0.919 1.00 0.00 N ATOM 164 CA GLY A 303 -4.469 3.263 -0.444 1.00 0.00 C ATOM 165 C GLY A 303 -3.317 2.943 0.490 1.00 0.00 C ATOM 166 O GLY A 303 -3.116 3.601 1.512 1.00 0.00 O ATOM 0 H GLY A 303 -5.013 1.239 -0.262 1.00 0.00 H new ATOM 0 HA2 GLY A 303 -4.112 3.850 -1.290 1.00 0.00 H new ATOM 0 HA3 GLY A 303 -5.212 3.870 0.074 1.00 0.00 H new ATOM 170 N GLY A 304 -2.603 1.888 0.155 1.00 0.00 N ATOM 171 CA GLY A 304 -1.504 1.410 0.977 1.00 0.00 C ATOM 172 C GLY A 304 -2.070 0.293 1.836 1.00 0.00 C ATOM 173 O GLY A 304 -1.358 -0.416 2.546 1.00 0.00 O ATOM 0 H GLY A 304 -2.765 1.339 -0.689 1.00 0.00 H new ATOM 0 HA2 GLY A 304 -0.684 1.047 0.357 1.00 0.00 H new ATOM 0 HA3 GLY A 304 -1.104 2.213 1.597 1.00 0.00 H new ATOM 177 N SER A 305 -3.382 0.137 1.681 1.00 0.00 N ATOM 178 CA SER A 305 -4.161 -0.900 2.335 1.00 0.00 C ATOM 179 C SER A 305 -3.630 -2.255 1.920 1.00 0.00 C ATOM 180 O SER A 305 -3.799 -3.261 2.611 1.00 0.00 O ATOM 181 CB SER A 305 -5.631 -0.788 1.945 1.00 0.00 C ATOM 182 OG SER A 305 -6.379 -1.724 2.707 1.00 0.00 O ATOM 0 H SER A 305 -3.942 0.744 1.083 1.00 0.00 H new ATOM 0 HA SER A 305 -4.076 -0.781 3.415 1.00 0.00 H new ATOM 0 HB2 SER A 305 -5.994 0.223 2.128 1.00 0.00 H new ATOM 0 HB3 SER A 305 -5.755 -0.984 0.880 1.00 0.00 H new ATOM 0 HG SER A 305 -7.327 -1.660 2.465 1.00 0.00 H new ATOM 188 N VAL A 306 -3.061 -2.269 0.727 1.00 0.00 N ATOM 189 CA VAL A 306 -2.573 -3.485 0.115 1.00 0.00 C ATOM 190 C VAL A 306 -1.573 -4.219 1.013 1.00 0.00 C ATOM 191 O VAL A 306 -1.658 -5.437 1.100 1.00 0.00 O ATOM 192 CB VAL A 306 -1.905 -3.112 -1.203 1.00 0.00 C ATOM 193 CG1 VAL A 306 -1.230 -4.333 -1.795 1.00 0.00 C ATOM 194 CG2 VAL A 306 -2.961 -2.591 -2.173 1.00 0.00 C ATOM 0 H VAL A 306 -2.926 -1.434 0.157 1.00 0.00 H new ATOM 0 HA VAL A 306 -3.413 -4.161 -0.046 1.00 0.00 H new ATOM 0 HB VAL A 306 -1.157 -2.339 -1.027 1.00 0.00 H new ATOM 0 HG11 VAL A 306 -0.753 -4.064 -2.737 1.00 0.00 H new ATOM 0 HG12 VAL A 306 -0.477 -4.705 -1.100 1.00 0.00 H new ATOM 0 HG13 VAL A 306 -1.974 -5.109 -1.974 1.00 0.00 H new ATOM 0 HG21 VAL A 306 -2.487 -2.323 -3.117 1.00 0.00 H new ATOM 0 HG22 VAL A 306 -3.707 -3.366 -2.349 1.00 0.00 H new ATOM 0 HG23 VAL A 306 -3.444 -1.712 -1.747 1.00 0.00 H new ATOM 204 N GLN A 307 -0.676 -3.479 1.695 1.00 0.00 N ATOM 205 CA GLN A 307 0.305 -4.085 2.638 1.00 0.00 C ATOM 206 C GLN A 307 1.767 -3.883 2.228 1.00 0.00 C ATOM 207 O GLN A 307 2.376 -4.780 1.645 1.00 0.00 O ATOM 208 CB GLN A 307 0.063 -5.597 2.842 1.00 0.00 C ATOM 209 CG GLN A 307 0.977 -6.148 3.949 1.00 0.00 C ATOM 210 CD GLN A 307 0.495 -5.682 5.321 1.00 0.00 C ATOM 211 OE1 GLN A 307 -0.630 -5.991 5.720 1.00 0.00 O ATOM 212 NE2 GLN A 307 1.279 -4.963 6.077 1.00 0.00 N ATOM 0 H GLN A 307 -0.605 -2.465 1.616 1.00 0.00 H new ATOM 0 HA GLN A 307 0.136 -3.550 3.572 1.00 0.00 H new ATOM 0 HB2 GLN A 307 -0.980 -5.771 3.104 1.00 0.00 H new ATOM 0 HB3 GLN A 307 0.251 -6.130 1.910 1.00 0.00 H new ATOM 0 HG2 GLN A 307 0.988 -7.237 3.911 1.00 0.00 H new ATOM 0 HG3 GLN A 307 2.001 -5.813 3.784 1.00 0.00 H new ATOM 0 HE21 GLN A 307 2.210 -4.707 5.748 1.00 0.00 H new ATOM 0 HE22 GLN A 307 0.961 -4.657 6.997 1.00 0.00 H new ATOM 221 N ILE A 308 2.335 -2.730 2.597 1.00 0.00 N ATOM 222 CA ILE A 308 3.754 -2.447 2.338 1.00 0.00 C ATOM 223 C ILE A 308 4.308 -3.206 1.133 1.00 0.00 C ATOM 224 O ILE A 308 5.260 -3.969 1.276 1.00 0.00 O ATOM 225 CB ILE A 308 4.620 -2.742 3.581 1.00 0.00 C ATOM 226 CG1 ILE A 308 6.037 -2.187 3.348 1.00 0.00 C ATOM 227 CG2 ILE A 308 4.703 -4.259 3.848 1.00 0.00 C ATOM 228 CD1 ILE A 308 6.775 -2.094 4.676 1.00 0.00 C ATOM 0 H ILE A 308 1.837 -1.979 3.075 1.00 0.00 H new ATOM 0 HA ILE A 308 3.804 -1.383 2.105 1.00 0.00 H new ATOM 0 HB ILE A 308 4.163 -2.264 4.448 1.00 0.00 H new ATOM 0 HG12 ILE A 308 6.583 -2.834 2.662 1.00 0.00 H new ATOM 0 HG13 ILE A 308 5.981 -1.203 2.882 1.00 0.00 H new ATOM 0 HG21 ILE A 308 5.319 -4.440 4.729 1.00 0.00 H new ATOM 0 HG22 ILE A 308 3.701 -4.654 4.018 1.00 0.00 H new ATOM 0 HG23 ILE A 308 5.148 -4.756 2.986 1.00 0.00 H new ATOM 0 HD11 ILE A 308 7.778 -1.701 4.508 1.00 0.00 H new ATOM 0 HD12 ILE A 308 6.232 -1.429 5.348 1.00 0.00 H new ATOM 0 HD13 ILE A 308 6.844 -3.085 5.124 1.00 0.00 H new ATOM 240 N VAL A 309 3.731 -3.027 -0.044 1.00 0.00 N ATOM 241 CA VAL A 309 4.252 -3.751 -1.197 1.00 0.00 C ATOM 242 C VAL A 309 5.722 -3.453 -1.365 1.00 0.00 C ATOM 243 O VAL A 309 6.508 -4.350 -1.673 1.00 0.00 O ATOM 244 CB VAL A 309 3.525 -3.359 -2.478 1.00 0.00 C ATOM 245 CG1 VAL A 309 4.262 -3.946 -3.690 1.00 0.00 C ATOM 246 CG2 VAL A 309 2.128 -3.947 -2.424 1.00 0.00 C ATOM 0 H VAL A 309 2.936 -2.415 -0.226 1.00 0.00 H new ATOM 0 HA VAL A 309 4.096 -4.815 -1.017 1.00 0.00 H new ATOM 0 HB VAL A 309 3.487 -2.274 -2.569 1.00 0.00 H new ATOM 0 HG11 VAL A 309 3.740 -3.664 -4.605 1.00 0.00 H new ATOM 0 HG12 VAL A 309 5.280 -3.559 -3.719 1.00 0.00 H new ATOM 0 HG13 VAL A 309 4.289 -5.033 -3.608 1.00 0.00 H new ATOM 0 HG21 VAL A 309 1.586 -3.680 -3.331 1.00 0.00 H new ATOM 0 HG22 VAL A 309 2.193 -5.032 -2.346 1.00 0.00 H new ATOM 0 HG23 VAL A 309 1.600 -3.552 -1.556 1.00 0.00 H new ATOM 256 N TYR A 310 6.110 -2.210 -1.140 1.00 0.00 N ATOM 257 CA TYR A 310 7.506 -1.881 -1.257 1.00 0.00 C ATOM 258 C TYR A 310 8.271 -2.523 -0.120 1.00 0.00 C ATOM 259 O TYR A 310 8.218 -2.083 1.018 1.00 0.00 O ATOM 260 CB TYR A 310 7.703 -0.363 -1.235 1.00 0.00 C ATOM 261 CG TYR A 310 7.455 0.166 0.167 1.00 0.00 C ATOM 262 CD1 TYR A 310 8.512 0.344 1.075 1.00 0.00 C ATOM 263 CD2 TYR A 310 6.147 0.505 0.544 1.00 0.00 C ATOM 264 CE1 TYR A 310 8.254 0.852 2.358 1.00 0.00 C ATOM 265 CE2 TYR A 310 5.894 1.010 1.824 1.00 0.00 C ATOM 266 CZ TYR A 310 6.948 1.184 2.730 1.00 0.00 C ATOM 267 OH TYR A 310 6.699 1.683 3.995 1.00 0.00 O ATOM 0 H TYR A 310 5.495 -1.438 -0.883 1.00 0.00 H new ATOM 0 HA TYR A 310 7.883 -2.261 -2.207 1.00 0.00 H new ATOM 0 HB2 TYR A 310 8.715 -0.113 -1.554 1.00 0.00 H new ATOM 0 HB3 TYR A 310 7.020 0.112 -1.939 1.00 0.00 H new ATOM 0 HD1 TYR A 310 9.521 0.090 0.787 1.00 0.00 H new ATOM 0 HD2 TYR A 310 5.334 0.376 -0.155 1.00 0.00 H new ATOM 0 HE1 TYR A 310 9.065 0.986 3.058 1.00 0.00 H new ATOM 0 HE2 TYR A 310 4.886 1.266 2.114 1.00 0.00 H new ATOM 0 HH TYR A 310 5.741 1.864 4.093 1.00 0.00 H new ATOM 277 N LYS A 311 8.980 -3.583 -0.431 1.00 0.00 N ATOM 278 CA LYS A 311 9.747 -4.257 0.594 1.00 0.00 C ATOM 279 C LYS A 311 10.972 -3.432 0.969 1.00 0.00 C ATOM 280 O LYS A 311 11.791 -3.121 0.105 1.00 0.00 O ATOM 281 CB LYS A 311 10.240 -5.609 0.074 1.00 0.00 C ATOM 282 CG LYS A 311 9.056 -6.558 -0.105 1.00 0.00 C ATOM 283 CD LYS A 311 9.471 -7.715 -1.016 1.00 0.00 C ATOM 284 CE LYS A 311 10.821 -8.271 -0.549 1.00 0.00 C ATOM 285 NZ LYS A 311 11.021 -9.631 -1.117 1.00 0.00 N ATOM 0 H LYS A 311 9.043 -3.991 -1.364 1.00 0.00 H new ATOM 0 HA LYS A 311 9.102 -4.391 1.462 1.00 0.00 H new ATOM 0 HB2 LYS A 311 10.758 -5.477 -0.876 1.00 0.00 H new ATOM 0 HB3 LYS A 311 10.959 -6.037 0.772 1.00 0.00 H new ATOM 0 HG2 LYS A 311 8.731 -6.940 0.863 1.00 0.00 H new ATOM 0 HG3 LYS A 311 8.209 -6.025 -0.537 1.00 0.00 H new ATOM 0 HD2 LYS A 311 8.715 -8.500 -0.994 1.00 0.00 H new ATOM 0 HD3 LYS A 311 9.544 -7.372 -2.048 1.00 0.00 H new ATOM 0 HE2 LYS A 311 11.628 -7.610 -0.867 1.00 0.00 H new ATOM 0 HE3 LYS A 311 10.852 -8.312 0.540 1.00 0.00 H new ATOM 0 HZ1 LYS A 311 11.937 -10.008 -0.800 1.00 0.00 H new ATOM 0 HZ2 LYS A 311 10.257 -10.258 -0.793 1.00 0.00 H new ATOM 0 HZ3 LYS A 311 11.009 -9.579 -2.156 1.00 0.00 H new ATOM 299 N PRO A 312 11.197 -3.156 2.226 1.00 0.00 N ATOM 300 CA PRO A 312 12.455 -2.467 2.567 1.00 0.00 C ATOM 301 C PRO A 312 13.575 -3.333 2.011 1.00 0.00 C ATOM 302 O PRO A 312 13.377 -4.542 1.878 1.00 0.00 O ATOM 303 CB PRO A 312 12.409 -2.426 4.092 1.00 0.00 C ATOM 304 CG PRO A 312 10.941 -2.398 4.442 1.00 0.00 C ATOM 305 CD PRO A 312 10.161 -2.656 3.142 1.00 0.00 C ATOM 0 HA PRO A 312 12.601 -1.464 2.167 1.00 0.00 H new ATOM 0 HB2 PRO A 312 12.901 -3.297 4.525 1.00 0.00 H new ATOM 0 HB3 PRO A 312 12.923 -1.546 4.478 1.00 0.00 H new ATOM 0 HG2 PRO A 312 10.708 -3.158 5.188 1.00 0.00 H new ATOM 0 HG3 PRO A 312 10.666 -1.435 4.872 1.00 0.00 H new ATOM 0 HD2 PRO A 312 9.365 -3.386 3.288 1.00 0.00 H new ATOM 0 HD3 PRO A 312 9.694 -1.746 2.765 1.00 0.00 H new ATOM 313 N VAL A 313 14.711 -2.784 1.605 1.00 0.00 N ATOM 314 CA VAL A 313 15.685 -3.686 1.004 1.00 0.00 C ATOM 315 C VAL A 313 16.176 -4.700 2.018 1.00 0.00 C ATOM 316 O VAL A 313 16.714 -4.341 3.065 1.00 0.00 O ATOM 317 CB VAL A 313 16.906 -2.882 0.532 1.00 0.00 C ATOM 318 CG1 VAL A 313 17.867 -3.798 -0.224 1.00 0.00 C ATOM 319 CG2 VAL A 313 16.469 -1.739 -0.378 1.00 0.00 C ATOM 0 H VAL A 313 14.971 -1.800 1.670 1.00 0.00 H new ATOM 0 HA VAL A 313 15.200 -4.195 0.171 1.00 0.00 H new ATOM 0 HB VAL A 313 17.409 -2.466 1.405 1.00 0.00 H new ATOM 0 HG11 VAL A 313 18.731 -3.223 -0.557 1.00 0.00 H new ATOM 0 HG12 VAL A 313 18.197 -4.602 0.434 1.00 0.00 H new ATOM 0 HG13 VAL A 313 17.359 -4.223 -1.090 1.00 0.00 H new ATOM 0 HG21 VAL A 313 17.345 -1.178 -0.704 1.00 0.00 H new ATOM 0 HG22 VAL A 313 15.952 -2.144 -1.248 1.00 0.00 H new ATOM 0 HG23 VAL A 313 15.797 -1.076 0.167 1.00 0.00 H new ATOM 329 N ASP A 314 16.069 -5.983 1.655 1.00 0.00 N ATOM 330 CA ASP A 314 16.589 -7.039 2.491 1.00 0.00 C ATOM 331 C ASP A 314 17.986 -7.413 2.011 1.00 0.00 C ATOM 332 O ASP A 314 18.751 -8.051 2.718 1.00 0.00 O ATOM 333 CB ASP A 314 15.665 -8.265 2.448 1.00 0.00 C ATOM 334 CG ASP A 314 14.319 -7.926 3.086 1.00 0.00 C ATOM 335 OD1 ASP A 314 13.385 -8.686 2.897 1.00 0.00 O ATOM 336 OD2 ASP A 314 14.247 -6.913 3.765 1.00 0.00 O ATOM 0 H ASP A 314 15.628 -6.301 0.792 1.00 0.00 H new ATOM 0 HA ASP A 314 16.639 -6.690 3.522 1.00 0.00 H new ATOM 0 HB2 ASP A 314 15.518 -8.584 1.416 1.00 0.00 H new ATOM 0 HB3 ASP A 314 16.128 -9.098 2.976 1.00 0.00 H new ATOM 341 N LEU A 315 18.295 -7.046 0.767 1.00 0.00 N ATOM 342 CA LEU A 315 19.591 -7.385 0.195 1.00 0.00 C ATOM 343 C LEU A 315 20.747 -6.748 0.962 1.00 0.00 C ATOM 344 O LEU A 315 21.802 -7.361 1.130 1.00 0.00 O ATOM 345 CB LEU A 315 19.644 -6.947 -1.273 1.00 0.00 C ATOM 346 CG LEU A 315 18.507 -7.609 -2.065 1.00 0.00 C ATOM 347 CD1 LEU A 315 18.640 -7.268 -3.552 1.00 0.00 C ATOM 348 CD2 LEU A 315 18.560 -9.129 -1.891 1.00 0.00 C ATOM 0 H LEU A 315 17.675 -6.523 0.148 1.00 0.00 H new ATOM 0 HA LEU A 315 19.704 -8.467 0.267 1.00 0.00 H new ATOM 0 HB2 LEU A 315 19.560 -5.862 -1.340 1.00 0.00 H new ATOM 0 HB3 LEU A 315 20.606 -7.220 -1.707 1.00 0.00 H new ATOM 0 HG LEU A 315 17.555 -7.235 -1.688 1.00 0.00 H new ATOM 0 HD11 LEU A 315 17.830 -7.741 -4.108 1.00 0.00 H new ATOM 0 HD12 LEU A 315 18.588 -6.187 -3.684 1.00 0.00 H new ATOM 0 HD13 LEU A 315 19.597 -7.633 -3.925 1.00 0.00 H new ATOM 0 HD21 LEU A 315 17.749 -9.588 -2.457 1.00 0.00 H new ATOM 0 HD22 LEU A 315 19.516 -9.504 -2.257 1.00 0.00 H new ATOM 0 HD23 LEU A 315 18.452 -9.378 -0.835 1.00 0.00 H new ATOM 360 N SER A 316 20.547 -5.517 1.429 1.00 0.00 N ATOM 361 CA SER A 316 21.596 -4.832 2.176 1.00 0.00 C ATOM 362 C SER A 316 21.898 -5.591 3.457 1.00 0.00 C ATOM 363 O SER A 316 23.016 -5.572 3.966 1.00 0.00 O ATOM 364 CB SER A 316 21.153 -3.407 2.522 1.00 0.00 C ATOM 365 OG SER A 316 20.107 -3.460 3.483 1.00 0.00 O ATOM 0 H SER A 316 19.686 -4.984 1.306 1.00 0.00 H new ATOM 0 HA SER A 316 22.493 -4.789 1.559 1.00 0.00 H new ATOM 0 HB2 SER A 316 21.995 -2.838 2.915 1.00 0.00 H new ATOM 0 HB3 SER A 316 20.812 -2.892 1.624 1.00 0.00 H new ATOM 0 HG SER A 316 19.823 -2.549 3.708 1.00 0.00 H new ATOM 371 N LYS A 317 20.860 -6.238 3.966 1.00 0.00 N ATOM 372 CA LYS A 317 20.938 -7.001 5.199 1.00 0.00 C ATOM 373 C LYS A 317 21.973 -8.130 5.134 1.00 0.00 C ATOM 374 O LYS A 317 22.624 -8.439 6.129 1.00 0.00 O ATOM 375 CB LYS A 317 19.557 -7.571 5.495 1.00 0.00 C ATOM 376 CG LYS A 317 19.534 -8.231 6.858 1.00 0.00 C ATOM 377 CD LYS A 317 18.142 -8.823 7.077 1.00 0.00 C ATOM 378 CE LYS A 317 18.019 -9.357 8.514 1.00 0.00 C ATOM 379 NZ LYS A 317 16.790 -8.796 9.140 1.00 0.00 N ATOM 0 H LYS A 317 19.937 -6.247 3.532 1.00 0.00 H new ATOM 0 HA LYS A 317 21.264 -6.332 5.996 1.00 0.00 H new ATOM 0 HB2 LYS A 317 18.813 -6.775 5.458 1.00 0.00 H new ATOM 0 HB3 LYS A 317 19.285 -8.297 4.729 1.00 0.00 H new ATOM 0 HG2 LYS A 317 20.293 -9.012 6.915 1.00 0.00 H new ATOM 0 HG3 LYS A 317 19.765 -7.504 7.637 1.00 0.00 H new ATOM 0 HD2 LYS A 317 17.382 -8.063 6.896 1.00 0.00 H new ATOM 0 HD3 LYS A 317 17.964 -9.628 6.364 1.00 0.00 H new ATOM 0 HE2 LYS A 317 17.974 -10.446 8.508 1.00 0.00 H new ATOM 0 HE3 LYS A 317 18.898 -9.078 9.095 1.00 0.00 H new ATOM 0 HZ1 LYS A 317 16.701 -9.154 10.112 1.00 0.00 H new ATOM 0 HZ2 LYS A 317 16.852 -7.758 9.157 1.00 0.00 H new ATOM 0 HZ3 LYS A 317 15.957 -9.084 8.588 1.00 0.00 H new ATOM 393 N VAL A 318 22.090 -8.768 3.973 1.00 0.00 N ATOM 394 CA VAL A 318 23.022 -9.891 3.814 1.00 0.00 C ATOM 395 C VAL A 318 24.460 -9.503 4.156 1.00 0.00 C ATOM 396 O VAL A 318 25.218 -10.322 4.673 1.00 0.00 O ATOM 397 CB VAL A 318 22.966 -10.440 2.387 1.00 0.00 C ATOM 398 CG1 VAL A 318 23.710 -9.497 1.430 1.00 0.00 C ATOM 399 CG2 VAL A 318 23.611 -11.832 2.350 1.00 0.00 C ATOM 0 H VAL A 318 21.559 -8.534 3.134 1.00 0.00 H new ATOM 0 HA VAL A 318 22.707 -10.663 4.516 1.00 0.00 H new ATOM 0 HB VAL A 318 21.925 -10.513 2.071 1.00 0.00 H new ATOM 0 HG11 VAL A 318 23.664 -9.897 0.417 1.00 0.00 H new ATOM 0 HG12 VAL A 318 23.243 -8.512 1.453 1.00 0.00 H new ATOM 0 HG13 VAL A 318 24.752 -9.412 1.740 1.00 0.00 H new ATOM 0 HG21 VAL A 318 23.572 -12.224 1.334 1.00 0.00 H new ATOM 0 HG22 VAL A 318 24.650 -11.760 2.671 1.00 0.00 H new ATOM 0 HG23 VAL A 318 23.070 -12.502 3.019 1.00 0.00 H new ATOM 409 N THR A 319 24.833 -8.261 3.865 1.00 0.00 N ATOM 410 CA THR A 319 26.189 -7.798 4.150 1.00 0.00 C ATOM 411 C THR A 319 27.221 -8.682 3.454 1.00 0.00 C ATOM 412 O THR A 319 27.815 -8.220 2.493 1.00 0.00 O ATOM 413 CB THR A 319 26.443 -7.819 5.660 1.00 0.00 C ATOM 414 OG1 THR A 319 25.240 -7.501 6.346 1.00 0.00 O ATOM 415 CG2 THR A 319 27.524 -6.793 6.012 1.00 0.00 C ATOM 416 OXT THR A 319 27.406 -9.806 3.893 1.00 0.00 O ATOM 0 H THR A 319 24.225 -7.563 3.437 1.00 0.00 H new ATOM 0 HA THR A 319 26.286 -6.779 3.775 1.00 0.00 H new ATOM 0 HB THR A 319 26.779 -8.812 5.959 1.00 0.00 H new ATOM 0 HG1 THR A 319 25.401 -7.516 7.313 1.00 0.00 H new ATOM 0 HG21 THR A 319 27.704 -6.809 7.087 1.00 0.00 H new ATOM 0 HG22 THR A 319 28.446 -7.041 5.486 1.00 0.00 H new ATOM 0 HG23 THR A 319 27.192 -5.798 5.714 1.00 0.00 H new