USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 316 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 12 GLN : amide:sc= 0 X(o=0,f=-0.035) USER MOD Single : A 15 MET CE :methyl 180:sc= -0.0582 (180deg=-0.0582) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=-0.01) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 GLN :FLIP amide:sc= -1.34 F(o=-1.9!,f=-1.3) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 36 MET CE :methyl 169:sc= -0.0256 (180deg=-0.284) USER MOD Single : A 39 ASN : amide:sc= -3.7! C(o=-3.7!,f=-4.8!) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 108:sc= 0.954 USER MOD Single : A 44 CYS SG : rot 169:sc= -3.15! USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 MET CE :methyl -117:sc= -1.38 (180deg=-8.19!) USER MOD ----------------------------------------------------------------- ATOM 157 N PHE A 11 -11.216 20.577 22.733 1.00 0.00 N ATOM 158 CA PHE A 11 -10.292 21.518 22.040 1.00 0.00 C ATOM 159 C PHE A 11 -10.936 22.900 21.913 1.00 0.00 C ATOM 160 O PHE A 11 -10.270 23.881 21.655 1.00 0.00 O ATOM 161 CB PHE A 11 -10.068 20.915 20.656 1.00 0.00 C ATOM 162 CG PHE A 11 -9.074 19.781 20.748 1.00 0.00 C ATOM 163 CD1 PHE A 11 -9.488 18.515 21.182 1.00 0.00 C ATOM 164 CD2 PHE A 11 -7.737 19.994 20.391 1.00 0.00 C ATOM 165 CE1 PHE A 11 -8.566 17.466 21.260 1.00 0.00 C ATOM 166 CE2 PHE A 11 -6.815 18.944 20.469 1.00 0.00 C ATOM 167 CZ PHE A 11 -7.230 17.681 20.902 1.00 0.00 C ATOM 0 HA PHE A 11 -9.358 21.647 22.588 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -11.012 20.551 20.250 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -9.700 21.679 19.971 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -10.519 18.349 21.456 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -7.417 20.969 20.055 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -8.885 16.490 21.596 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -5.784 19.109 20.195 1.00 0.00 H new ATOM 0 HZ PHE A 11 -6.519 16.870 20.960 1.00 0.00 H new ATOM 177 N GLN A 12 -12.227 22.990 22.090 1.00 0.00 N ATOM 178 CA GLN A 12 -12.889 24.320 21.978 1.00 0.00 C ATOM 179 C GLN A 12 -12.103 25.346 22.790 1.00 0.00 C ATOM 180 O GLN A 12 -11.942 26.480 22.388 1.00 0.00 O ATOM 181 CB GLN A 12 -14.288 24.131 22.561 1.00 0.00 C ATOM 182 CG GLN A 12 -15.066 25.442 22.438 1.00 0.00 C ATOM 183 CD GLN A 12 -16.375 25.337 23.223 1.00 0.00 C ATOM 184 OE1 GLN A 12 -16.366 25.088 24.412 1.00 0.00 O ATOM 185 NE2 GLN A 12 -17.509 25.516 22.602 1.00 0.00 N ATOM 0 H GLN A 12 -12.846 22.208 22.305 1.00 0.00 H new ATOM 0 HA GLN A 12 -12.934 24.678 20.949 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -14.810 23.333 22.033 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -14.222 23.830 23.607 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -14.467 26.269 22.819 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -15.275 25.656 21.390 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -17.516 25.725 21.604 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -18.388 25.447 23.115 1.00 0.00 H new ATOM 194 N ALA A 13 -11.601 24.952 23.926 1.00 0.00 N ATOM 195 CA ALA A 13 -10.814 25.901 24.758 1.00 0.00 C ATOM 196 C ALA A 13 -9.556 26.327 23.999 1.00 0.00 C ATOM 197 O ALA A 13 -8.949 27.336 24.295 1.00 0.00 O ATOM 198 CB ALA A 13 -10.442 25.116 26.016 1.00 0.00 C ATOM 0 H ALA A 13 -11.702 24.014 24.314 1.00 0.00 H new ATOM 0 HA ALA A 13 -11.371 26.807 24.999 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -9.858 25.751 26.682 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -11.350 24.794 26.526 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -9.852 24.242 25.739 1.00 0.00 H new ATOM 204 N PHE A 14 -9.160 25.560 23.018 1.00 0.00 N ATOM 205 CA PHE A 14 -7.943 25.917 22.241 1.00 0.00 C ATOM 206 C PHE A 14 -8.311 26.816 21.058 1.00 0.00 C ATOM 207 O PHE A 14 -7.534 26.996 20.140 1.00 0.00 O ATOM 208 CB PHE A 14 -7.391 24.580 21.747 1.00 0.00 C ATOM 209 CG PHE A 14 -7.191 23.642 22.917 1.00 0.00 C ATOM 210 CD1 PHE A 14 -7.074 24.151 24.217 1.00 0.00 C ATOM 211 CD2 PHE A 14 -7.123 22.261 22.698 1.00 0.00 C ATOM 212 CE1 PHE A 14 -6.890 23.278 25.296 1.00 0.00 C ATOM 213 CE2 PHE A 14 -6.939 21.389 23.777 1.00 0.00 C ATOM 214 CZ PHE A 14 -6.822 21.897 25.076 1.00 0.00 C ATOM 0 H PHE A 14 -9.628 24.703 22.723 1.00 0.00 H new ATOM 0 HA PHE A 14 -7.216 26.467 22.839 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -8.079 24.136 21.027 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -6.445 24.736 21.229 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -7.126 25.216 24.387 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -7.213 21.868 21.696 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -6.800 23.670 26.298 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -6.887 20.324 23.607 1.00 0.00 H new ATOM 0 HZ PHE A 14 -6.679 21.224 25.908 1.00 0.00 H new ATOM 224 N MET A 15 -9.489 27.379 21.064 1.00 0.00 N ATOM 225 CA MET A 15 -9.897 28.257 19.935 1.00 0.00 C ATOM 226 C MET A 15 -9.703 29.734 20.303 1.00 0.00 C ATOM 227 O MET A 15 -10.385 30.272 21.153 1.00 0.00 O ATOM 228 CB MET A 15 -11.375 27.932 19.707 1.00 0.00 C ATOM 229 CG MET A 15 -12.230 28.562 20.808 1.00 0.00 C ATOM 230 SD MET A 15 -13.842 27.741 20.869 1.00 0.00 S ATOM 231 CE MET A 15 -14.649 28.912 21.987 1.00 0.00 C ATOM 0 H MET A 15 -10.184 27.268 21.802 1.00 0.00 H new ATOM 0 HA MET A 15 -9.301 28.088 19.038 1.00 0.00 H new ATOM 0 HB2 MET A 15 -11.691 28.305 18.733 1.00 0.00 H new ATOM 0 HB3 MET A 15 -11.520 26.852 19.697 1.00 0.00 H new ATOM 0 HG2 MET A 15 -11.727 28.470 21.771 1.00 0.00 H new ATOM 0 HG3 MET A 15 -12.360 29.627 20.617 1.00 0.00 H new ATOM 0 HE1 MET A 15 -15.676 28.594 22.167 1.00 0.00 H new ATOM 0 HE2 MET A 15 -14.108 28.944 22.933 1.00 0.00 H new ATOM 0 HE3 MET A 15 -14.650 29.904 21.536 1.00 0.00 H new ATOM 241 N LYS A 16 -8.775 30.393 19.665 1.00 0.00 N ATOM 242 CA LYS A 16 -8.536 31.832 19.970 1.00 0.00 C ATOM 243 C LYS A 16 -9.376 32.708 19.037 1.00 0.00 C ATOM 244 O LYS A 16 -8.947 33.075 17.961 1.00 0.00 O ATOM 245 CB LYS A 16 -7.045 32.051 19.712 1.00 0.00 C ATOM 246 CG LYS A 16 -6.612 33.383 20.331 1.00 0.00 C ATOM 247 CD LYS A 16 -5.785 34.173 19.314 1.00 0.00 C ATOM 248 CE LYS A 16 -5.071 35.325 20.023 1.00 0.00 C ATOM 249 NZ LYS A 16 -3.933 35.677 19.128 1.00 0.00 N ATOM 0 H LYS A 16 -8.171 29.997 18.945 1.00 0.00 H new ATOM 0 HA LYS A 16 -8.813 32.092 20.992 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -6.466 31.233 20.141 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -6.847 32.054 18.640 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -7.488 33.959 20.630 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -6.026 33.204 21.232 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -5.056 33.519 18.835 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -6.431 34.561 18.527 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -5.738 36.175 20.167 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -4.720 35.025 21.010 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -3.393 36.461 19.546 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -3.312 34.851 19.015 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -4.299 35.965 18.198 1.00 0.00 H new ATOM 263 N ASN A 17 -10.571 33.041 19.440 1.00 0.00 N ATOM 264 CA ASN A 17 -11.444 33.888 18.577 1.00 0.00 C ATOM 265 C ASN A 17 -11.663 33.216 17.219 1.00 0.00 C ATOM 266 O ASN A 17 -11.452 33.808 16.180 1.00 0.00 O ATOM 267 CB ASN A 17 -10.684 35.204 18.408 1.00 0.00 C ATOM 268 CG ASN A 17 -10.438 35.830 19.782 1.00 0.00 C ATOM 269 OD1 ASN A 17 -11.360 36.018 20.550 1.00 0.00 O ATOM 270 ND2 ASN A 17 -9.224 36.164 20.125 1.00 0.00 N ATOM 0 H ASN A 17 -10.982 32.763 20.331 1.00 0.00 H new ATOM 0 HA ASN A 17 -12.430 34.041 19.017 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -9.735 35.026 17.902 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -11.256 35.889 17.781 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -9.049 36.583 21.038 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -8.450 36.006 19.480 1.00 0.00 H new ATOM 277 N GLY A 18 -12.092 31.984 17.223 1.00 0.00 N ATOM 278 CA GLY A 18 -12.335 31.274 15.935 1.00 0.00 C ATOM 279 C GLY A 18 -11.037 30.625 15.446 1.00 0.00 C ATOM 280 O GLY A 18 -11.046 29.801 14.553 1.00 0.00 O ATOM 0 H GLY A 18 -12.285 31.438 18.063 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -13.105 30.514 16.068 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -12.706 31.975 15.187 1.00 0.00 H new ATOM 284 N LYS A 19 -9.921 30.987 16.018 1.00 0.00 N ATOM 285 CA LYS A 19 -8.629 30.386 15.573 1.00 0.00 C ATOM 286 C LYS A 19 -8.253 29.205 16.471 1.00 0.00 C ATOM 287 O LYS A 19 -7.846 29.377 17.602 1.00 0.00 O ATOM 288 CB LYS A 19 -7.599 31.505 15.704 1.00 0.00 C ATOM 289 CG LYS A 19 -6.391 31.188 14.820 1.00 0.00 C ATOM 290 CD LYS A 19 -5.620 30.002 15.410 1.00 0.00 C ATOM 291 CE LYS A 19 -4.307 29.820 14.646 1.00 0.00 C ATOM 292 NZ LYS A 19 -4.572 28.705 13.694 1.00 0.00 N ATOM 0 H LYS A 19 -9.847 31.670 16.772 1.00 0.00 H new ATOM 0 HA LYS A 19 -8.687 30.004 14.554 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -8.040 32.457 15.409 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -7.287 31.607 16.743 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -6.720 30.954 13.808 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -5.740 32.059 14.750 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -5.418 30.175 16.467 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -6.221 29.095 15.345 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -4.026 30.732 14.119 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -3.487 29.577 15.321 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -3.717 28.518 13.131 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -4.831 27.849 14.225 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -5.353 28.968 13.060 1.00 0.00 H new ATOM 306 N LEU A 20 -8.383 28.007 15.974 1.00 0.00 N ATOM 307 CA LEU A 20 -8.030 26.815 16.799 1.00 0.00 C ATOM 308 C LEU A 20 -6.533 26.515 16.681 1.00 0.00 C ATOM 309 O LEU A 20 -6.043 26.173 15.623 1.00 0.00 O ATOM 310 CB LEU A 20 -8.852 25.671 16.203 1.00 0.00 C ATOM 311 CG LEU A 20 -9.077 24.593 17.266 1.00 0.00 C ATOM 312 CD1 LEU A 20 -9.764 23.386 16.626 1.00 0.00 C ATOM 313 CD2 LEU A 20 -7.729 24.163 17.848 1.00 0.00 C ATOM 0 H LEU A 20 -8.718 27.800 15.033 1.00 0.00 H new ATOM 0 HA LEU A 20 -8.241 26.965 17.858 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -9.810 26.047 15.843 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -8.333 25.246 15.344 1.00 0.00 H new ATOM 0 HG LEU A 20 -9.706 24.991 18.062 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -9.925 22.617 17.381 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -10.723 23.692 16.209 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -9.133 22.988 15.831 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -7.888 23.395 18.605 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -7.100 23.763 17.052 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -7.237 25.024 18.302 1.00 0.00 H new ATOM 325 N PHE A 21 -5.801 26.629 17.758 1.00 0.00 N ATOM 326 CA PHE A 21 -4.340 26.336 17.689 1.00 0.00 C ATOM 327 C PHE A 21 -4.060 24.947 18.266 1.00 0.00 C ATOM 328 O PHE A 21 -3.389 24.796 19.266 1.00 0.00 O ATOM 329 CB PHE A 21 -3.648 27.431 18.514 1.00 0.00 C ATOM 330 CG PHE A 21 -4.319 27.596 19.860 1.00 0.00 C ATOM 331 CD1 PHE A 21 -3.893 26.833 20.955 1.00 0.00 C ATOM 332 CD2 PHE A 21 -5.355 28.525 20.017 1.00 0.00 C ATOM 333 CE1 PHE A 21 -4.502 26.999 22.204 1.00 0.00 C ATOM 334 CE2 PHE A 21 -5.966 28.689 21.266 1.00 0.00 C ATOM 335 CZ PHE A 21 -5.539 27.927 22.359 1.00 0.00 C ATOM 0 H PHE A 21 -6.148 26.910 18.675 1.00 0.00 H new ATOM 0 HA PHE A 21 -3.971 26.334 16.663 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -2.598 27.177 18.655 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -3.677 28.375 17.970 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -3.094 26.116 20.835 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -5.683 29.115 19.174 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -4.172 26.412 23.048 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -6.767 29.404 21.386 1.00 0.00 H new ATOM 0 HZ PHE A 21 -6.009 28.055 23.323 1.00 0.00 H new ATOM 345 N CYS A 22 -4.575 23.928 17.634 1.00 0.00 N ATOM 346 CA CYS A 22 -4.349 22.540 18.130 1.00 0.00 C ATOM 347 C CYS A 22 -2.856 22.274 18.394 1.00 0.00 C ATOM 348 O CYS A 22 -2.509 21.737 19.426 1.00 0.00 O ATOM 349 CB CYS A 22 -4.869 21.624 17.019 1.00 0.00 C ATOM 350 SG CYS A 22 -5.696 20.192 17.754 1.00 0.00 S ATOM 0 H CYS A 22 -5.145 23.997 16.791 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.860 22.369 19.077 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -5.563 22.169 16.379 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.043 21.296 16.388 1.00 0.00 H new ATOM 355 N PRO A 23 -2.014 22.641 17.457 1.00 0.00 N ATOM 356 CA PRO A 23 -0.557 22.411 17.620 1.00 0.00 C ATOM 357 C PRO A 23 0.005 23.239 18.781 1.00 0.00 C ATOM 358 O PRO A 23 0.533 24.316 18.589 1.00 0.00 O ATOM 359 CB PRO A 23 0.012 22.886 16.281 1.00 0.00 C ATOM 360 CG PRO A 23 -1.150 23.372 15.393 1.00 0.00 C ATOM 361 CD PRO A 23 -2.452 23.296 16.199 1.00 0.00 C ATOM 0 HA PRO A 23 -0.307 21.376 17.854 1.00 0.00 H new ATOM 0 HB2 PRO A 23 0.728 23.692 16.440 1.00 0.00 H new ATOM 0 HB3 PRO A 23 0.549 22.075 15.790 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -0.970 24.395 15.062 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -1.224 22.755 14.497 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -2.874 24.284 16.382 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -3.215 22.714 15.683 1.00 0.00 H new ATOM 369 N GLN A 24 -0.097 22.740 19.984 1.00 0.00 N ATOM 370 CA GLN A 24 0.441 23.497 21.153 1.00 0.00 C ATOM 371 C GLN A 24 1.394 22.612 21.966 1.00 0.00 C ATOM 372 O GLN A 24 2.285 23.096 22.634 1.00 0.00 O ATOM 373 CB GLN A 24 -0.786 23.884 21.984 1.00 0.00 C ATOM 374 CG GLN A 24 -1.349 22.649 22.689 1.00 0.00 C ATOM 375 CD GLN A 24 -2.863 22.588 22.479 1.00 0.00 C ATOM 376 OE1 GLN A 24 -3.361 21.679 21.689 1.00 0.00 O flip ATOM 377 NE2 GLN A 24 -3.599 23.376 23.039 1.00 0.00 N flip ATOM 0 H GLN A 24 -0.528 21.843 20.208 1.00 0.00 H new ATOM 0 HA GLN A 24 1.011 24.374 20.847 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -0.514 24.641 22.720 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -1.547 24.325 21.340 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -0.880 21.747 22.296 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -1.120 22.689 23.754 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -3.209 24.087 23.657 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -4.607 23.326 22.891 1.00 0.00 H new ATOM 386 N ASP A 25 1.214 21.319 21.909 1.00 0.00 N ATOM 387 CA ASP A 25 2.104 20.398 22.672 1.00 0.00 C ATOM 388 C ASP A 25 1.675 18.948 22.428 1.00 0.00 C ATOM 389 O ASP A 25 1.400 18.206 23.350 1.00 0.00 O ATOM 390 CB ASP A 25 1.911 20.777 24.141 1.00 0.00 C ATOM 391 CG ASP A 25 2.814 19.905 25.016 1.00 0.00 C ATOM 392 OD1 ASP A 25 3.490 19.050 24.469 1.00 0.00 O ATOM 393 OD2 ASP A 25 2.813 20.107 26.219 1.00 0.00 O ATOM 0 H ASP A 25 0.485 20.860 21.364 1.00 0.00 H new ATOM 0 HA ASP A 25 3.148 20.482 22.371 1.00 0.00 H new ATOM 0 HB2 ASP A 25 2.149 21.830 24.290 1.00 0.00 H new ATOM 0 HB3 ASP A 25 0.868 20.642 24.428 1.00 0.00 H new ATOM 398 N LYS A 26 1.608 18.544 21.188 1.00 0.00 N ATOM 399 CA LYS A 26 1.187 17.147 20.872 1.00 0.00 C ATOM 400 C LYS A 26 2.086 16.130 21.584 1.00 0.00 C ATOM 401 O LYS A 26 1.768 14.960 21.659 1.00 0.00 O ATOM 402 CB LYS A 26 1.333 17.024 19.355 1.00 0.00 C ATOM 403 CG LYS A 26 0.020 17.435 18.685 1.00 0.00 C ATOM 404 CD LYS A 26 0.202 17.439 17.165 1.00 0.00 C ATOM 405 CE LYS A 26 -0.833 18.369 16.528 1.00 0.00 C ATOM 406 NZ LYS A 26 -0.302 18.652 15.165 1.00 0.00 N ATOM 0 H LYS A 26 1.827 19.123 20.377 1.00 0.00 H new ATOM 0 HA LYS A 26 0.169 16.944 21.206 1.00 0.00 H new ATOM 0 HB2 LYS A 26 2.147 17.658 19.004 1.00 0.00 H new ATOM 0 HB3 LYS A 26 1.587 15.999 19.085 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -0.775 16.744 18.965 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -0.282 18.424 19.028 1.00 0.00 H new ATOM 0 HD2 LYS A 26 1.209 17.769 16.910 1.00 0.00 H new ATOM 0 HD3 LYS A 26 0.089 16.429 16.772 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -1.814 17.896 16.480 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -0.949 19.286 17.106 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -0.956 19.285 14.662 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 0.629 19.108 15.243 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -0.208 17.761 14.637 1.00 0.00 H new ATOM 420 N LYS A 27 3.202 16.561 22.110 1.00 0.00 N ATOM 421 CA LYS A 27 4.108 15.613 22.818 1.00 0.00 C ATOM 422 C LYS A 27 3.293 14.657 23.696 1.00 0.00 C ATOM 423 O LYS A 27 3.709 13.550 23.977 1.00 0.00 O ATOM 424 CB LYS A 27 5.004 16.500 23.681 1.00 0.00 C ATOM 425 CG LYS A 27 5.873 17.380 22.781 1.00 0.00 C ATOM 426 CD LYS A 27 6.796 18.238 23.648 1.00 0.00 C ATOM 427 CE LYS A 27 7.710 19.073 22.748 1.00 0.00 C ATOM 428 NZ LYS A 27 8.600 19.811 23.688 1.00 0.00 N ATOM 0 H LYS A 27 3.524 17.528 22.079 1.00 0.00 H new ATOM 0 HA LYS A 27 4.684 14.996 22.128 1.00 0.00 H new ATOM 0 HB2 LYS A 27 4.394 17.122 24.336 1.00 0.00 H new ATOM 0 HB3 LYS A 27 5.634 15.884 24.322 1.00 0.00 H new ATOM 0 HG2 LYS A 27 6.463 16.759 22.107 1.00 0.00 H new ATOM 0 HG3 LYS A 27 5.244 18.017 22.159 1.00 0.00 H new ATOM 0 HD2 LYS A 27 6.206 18.891 24.291 1.00 0.00 H new ATOM 0 HD3 LYS A 27 7.393 17.602 24.302 1.00 0.00 H new ATOM 0 HE2 LYS A 27 8.286 18.440 22.073 1.00 0.00 H new ATOM 0 HE3 LYS A 27 7.134 19.760 22.127 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 9.258 20.408 23.147 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 8.024 20.410 24.313 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 9.140 19.131 24.261 1.00 0.00 H new ATOM 442 N PHE A 28 2.133 15.074 24.126 1.00 0.00 N ATOM 443 CA PHE A 28 1.288 14.190 24.981 1.00 0.00 C ATOM 444 C PHE A 28 1.181 12.793 24.358 1.00 0.00 C ATOM 445 O PHE A 28 0.891 11.824 25.031 1.00 0.00 O ATOM 446 CB PHE A 28 -0.085 14.866 25.016 1.00 0.00 C ATOM 447 CG PHE A 28 0.071 16.324 25.383 1.00 0.00 C ATOM 448 CD1 PHE A 28 0.931 16.699 26.423 1.00 0.00 C ATOM 449 CD2 PHE A 28 -0.643 17.301 24.680 1.00 0.00 C ATOM 450 CE1 PHE A 28 1.075 18.050 26.759 1.00 0.00 C ATOM 451 CE2 PHE A 28 -0.500 18.653 25.016 1.00 0.00 C ATOM 452 CZ PHE A 28 0.359 19.027 26.055 1.00 0.00 C ATOM 0 H PHE A 28 1.733 15.990 23.922 1.00 0.00 H new ATOM 0 HA PHE A 28 1.706 14.062 25.979 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -0.570 14.776 24.044 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -0.728 14.366 25.740 1.00 0.00 H new ATOM 0 HD1 PHE A 28 1.483 15.946 26.966 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -1.305 17.012 23.877 1.00 0.00 H new ATOM 0 HE1 PHE A 28 1.738 18.339 27.561 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -1.052 19.406 24.474 1.00 0.00 H new ATOM 0 HZ PHE A 28 0.470 20.069 26.315 1.00 0.00 H new ATOM 462 N PHE A 29 1.411 12.685 23.076 1.00 0.00 N ATOM 463 CA PHE A 29 1.321 11.355 22.402 1.00 0.00 C ATOM 464 C PHE A 29 1.929 10.256 23.280 1.00 0.00 C ATOM 465 O PHE A 29 1.567 9.100 23.180 1.00 0.00 O ATOM 466 CB PHE A 29 2.129 11.513 21.114 1.00 0.00 C ATOM 467 CG PHE A 29 2.058 10.236 20.313 1.00 0.00 C ATOM 468 CD1 PHE A 29 2.695 9.080 20.780 1.00 0.00 C ATOM 469 CD2 PHE A 29 1.355 10.208 19.103 1.00 0.00 C ATOM 470 CE1 PHE A 29 2.628 7.895 20.036 1.00 0.00 C ATOM 471 CE2 PHE A 29 1.289 9.024 18.359 1.00 0.00 C ATOM 472 CZ PHE A 29 1.926 7.868 18.825 1.00 0.00 C ATOM 0 H PHE A 29 1.658 13.463 22.464 1.00 0.00 H new ATOM 0 HA PHE A 29 0.288 11.065 22.212 1.00 0.00 H new ATOM 0 HB2 PHE A 29 1.739 12.345 20.527 1.00 0.00 H new ATOM 0 HB3 PHE A 29 3.167 11.749 21.350 1.00 0.00 H new ATOM 0 HD1 PHE A 29 3.238 9.102 21.713 1.00 0.00 H new ATOM 0 HD2 PHE A 29 0.863 11.100 18.743 1.00 0.00 H new ATOM 0 HE1 PHE A 29 3.118 7.002 20.396 1.00 0.00 H new ATOM 0 HE2 PHE A 29 0.747 9.003 17.425 1.00 0.00 H new ATOM 0 HZ PHE A 29 1.876 6.955 18.250 1.00 0.00 H new ATOM 482 N GLN A 30 2.850 10.602 24.137 1.00 0.00 N ATOM 483 CA GLN A 30 3.479 9.572 25.014 1.00 0.00 C ATOM 484 C GLN A 30 2.463 9.027 26.024 1.00 0.00 C ATOM 485 O GLN A 30 2.752 8.119 26.778 1.00 0.00 O ATOM 486 CB GLN A 30 4.609 10.306 25.736 1.00 0.00 C ATOM 487 CG GLN A 30 4.016 11.254 26.779 1.00 0.00 C ATOM 488 CD GLN A 30 5.130 12.111 27.382 1.00 0.00 C ATOM 489 OE1 GLN A 30 6.015 11.603 28.040 1.00 0.00 O ATOM 490 NE2 GLN A 30 5.124 13.401 27.182 1.00 0.00 N ATOM 0 H GLN A 30 3.195 11.553 24.268 1.00 0.00 H new ATOM 0 HA GLN A 30 3.841 8.717 24.444 1.00 0.00 H new ATOM 0 HB2 GLN A 30 5.274 9.589 26.217 1.00 0.00 H new ATOM 0 HB3 GLN A 30 5.209 10.866 25.019 1.00 0.00 H new ATOM 0 HG2 GLN A 30 3.261 11.891 26.319 1.00 0.00 H new ATOM 0 HG3 GLN A 30 3.517 10.684 27.562 1.00 0.00 H new ATOM 0 HE21 GLN A 30 4.381 13.828 26.629 1.00 0.00 H new ATOM 0 HE22 GLN A 30 5.863 13.982 27.578 1.00 0.00 H new ATOM 499 N SER A 31 1.276 9.570 26.049 1.00 0.00 N ATOM 500 CA SER A 31 0.252 9.075 27.015 1.00 0.00 C ATOM 501 C SER A 31 -1.089 8.860 26.306 1.00 0.00 C ATOM 502 O SER A 31 -1.423 9.553 25.366 1.00 0.00 O ATOM 503 CB SER A 31 0.132 10.181 28.063 1.00 0.00 C ATOM 504 OG SER A 31 -0.854 9.821 29.020 1.00 0.00 O ATOM 0 H SER A 31 0.971 10.333 25.444 1.00 0.00 H new ATOM 0 HA SER A 31 0.531 8.119 27.458 1.00 0.00 H new ATOM 0 HB2 SER A 31 1.092 10.336 28.555 1.00 0.00 H new ATOM 0 HB3 SER A 31 -0.137 11.123 27.584 1.00 0.00 H new ATOM 0 HG SER A 31 -0.930 10.529 29.693 1.00 0.00 H new ATOM 510 N LEU A 32 -1.861 7.906 26.753 1.00 0.00 N ATOM 511 CA LEU A 32 -3.179 7.650 26.104 1.00 0.00 C ATOM 512 C LEU A 32 -3.922 8.966 25.888 1.00 0.00 C ATOM 513 O LEU A 32 -4.361 9.273 24.798 1.00 0.00 O ATOM 514 CB LEU A 32 -3.944 6.762 27.084 1.00 0.00 C ATOM 515 CG LEU A 32 -5.267 6.323 26.454 1.00 0.00 C ATOM 516 CD1 LEU A 32 -5.019 5.828 25.028 1.00 0.00 C ATOM 517 CD2 LEU A 32 -5.876 5.192 27.287 1.00 0.00 C ATOM 0 H LEU A 32 -1.637 7.294 27.538 1.00 0.00 H new ATOM 0 HA LEU A 32 -3.071 7.178 25.128 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -3.345 5.889 27.342 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -4.133 7.304 28.010 1.00 0.00 H new ATOM 0 HG LEU A 32 -5.954 7.169 26.428 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -5.963 5.516 24.582 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -4.585 6.632 24.434 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -4.332 4.982 25.051 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -6.819 4.878 26.840 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -5.187 4.348 27.313 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -6.056 5.544 28.303 1.00 0.00 H new ATOM 529 N ASP A 33 -4.059 9.750 26.918 1.00 0.00 N ATOM 530 CA ASP A 33 -4.765 11.051 26.767 1.00 0.00 C ATOM 531 C ASP A 33 -4.142 11.815 25.606 1.00 0.00 C ATOM 532 O ASP A 33 -4.819 12.475 24.844 1.00 0.00 O ATOM 533 CB ASP A 33 -4.540 11.789 28.088 1.00 0.00 C ATOM 534 CG ASP A 33 -5.601 12.880 28.249 1.00 0.00 C ATOM 535 OD1 ASP A 33 -6.095 13.351 27.238 1.00 0.00 O ATOM 536 OD2 ASP A 33 -5.901 13.225 29.380 1.00 0.00 O ATOM 0 H ASP A 33 -3.714 9.547 27.856 1.00 0.00 H new ATOM 0 HA ASP A 33 -5.829 10.938 26.558 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -4.593 11.089 28.922 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -3.543 12.230 28.105 1.00 0.00 H new ATOM 541 N GLY A 34 -2.853 11.707 25.453 1.00 0.00 N ATOM 542 CA GLY A 34 -2.182 12.402 24.326 1.00 0.00 C ATOM 543 C GLY A 34 -2.552 11.678 23.036 1.00 0.00 C ATOM 544 O GLY A 34 -3.008 12.272 22.080 1.00 0.00 O ATOM 0 H GLY A 34 -2.237 11.167 26.061 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -2.496 13.445 24.281 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -1.101 12.400 24.467 1.00 0.00 H new ATOM 548 N ILE A 35 -2.380 10.389 23.010 1.00 0.00 N ATOM 549 CA ILE A 35 -2.745 9.624 21.789 1.00 0.00 C ATOM 550 C ILE A 35 -4.203 9.920 21.436 1.00 0.00 C ATOM 551 O ILE A 35 -4.584 9.937 20.282 1.00 0.00 O ATOM 552 CB ILE A 35 -2.544 8.150 22.168 1.00 0.00 C ATOM 553 CG1 ILE A 35 -1.099 7.750 21.870 1.00 0.00 C ATOM 554 CG2 ILE A 35 -3.487 7.257 21.355 1.00 0.00 C ATOM 555 CD1 ILE A 35 -0.796 8.007 20.392 1.00 0.00 C ATOM 0 H ILE A 35 -2.004 9.833 23.778 1.00 0.00 H new ATOM 0 HA ILE A 35 -2.145 9.886 20.918 1.00 0.00 H new ATOM 0 HB ILE A 35 -2.761 8.024 23.229 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -0.415 8.321 22.498 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -0.945 6.697 22.107 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -3.333 6.215 21.635 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -4.520 7.538 21.559 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -3.280 7.382 20.292 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.234 7.723 20.177 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -1.472 7.416 19.774 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -0.934 9.065 20.171 1.00 0.00 H new ATOM 567 N MET A 36 -5.020 10.161 22.424 1.00 0.00 N ATOM 568 CA MET A 36 -6.451 10.464 22.145 1.00 0.00 C ATOM 569 C MET A 36 -6.607 11.919 21.695 1.00 0.00 C ATOM 570 O MET A 36 -6.977 12.192 20.570 1.00 0.00 O ATOM 571 CB MET A 36 -7.173 10.245 23.469 1.00 0.00 C ATOM 572 CG MET A 36 -7.678 8.803 23.545 1.00 0.00 C ATOM 573 SD MET A 36 -8.869 8.511 22.212 1.00 0.00 S ATOM 574 CE MET A 36 -10.367 8.822 23.177 1.00 0.00 C ATOM 0 H MET A 36 -4.759 10.161 23.410 1.00 0.00 H new ATOM 0 HA MET A 36 -6.853 9.835 21.350 1.00 0.00 H new ATOM 0 HB2 MET A 36 -6.499 10.449 24.301 1.00 0.00 H new ATOM 0 HB3 MET A 36 -8.009 10.939 23.558 1.00 0.00 H new ATOM 0 HG2 MET A 36 -6.842 8.108 23.459 1.00 0.00 H new ATOM 0 HG3 MET A 36 -8.146 8.621 24.512 1.00 0.00 H new ATOM 0 HE1 MET A 36 -11.224 8.889 22.507 1.00 0.00 H new ATOM 0 HE2 MET A 36 -10.521 8.006 23.883 1.00 0.00 H new ATOM 0 HE3 MET A 36 -10.260 9.759 23.723 1.00 0.00 H new ATOM 584 N PHE A 37 -6.332 12.859 22.562 1.00 0.00 N ATOM 585 CA PHE A 37 -6.475 14.288 22.163 1.00 0.00 C ATOM 586 C PHE A 37 -5.838 14.492 20.781 1.00 0.00 C ATOM 587 O PHE A 37 -6.431 15.079 19.898 1.00 0.00 O ATOM 588 CB PHE A 37 -5.777 15.093 23.283 1.00 0.00 C ATOM 589 CG PHE A 37 -4.608 15.893 22.747 1.00 0.00 C ATOM 590 CD1 PHE A 37 -3.376 15.270 22.534 1.00 0.00 C ATOM 591 CD2 PHE A 37 -4.763 17.252 22.459 1.00 0.00 C ATOM 592 CE1 PHE A 37 -2.300 16.002 22.027 1.00 0.00 C ATOM 593 CE2 PHE A 37 -3.684 17.987 21.954 1.00 0.00 C ATOM 594 CZ PHE A 37 -2.455 17.359 21.736 1.00 0.00 C ATOM 0 H PHE A 37 -6.018 12.700 23.519 1.00 0.00 H new ATOM 0 HA PHE A 37 -7.510 14.616 22.064 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -6.496 15.766 23.750 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -5.427 14.411 24.058 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -3.255 14.221 22.762 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -5.715 17.735 22.626 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -1.349 15.519 21.860 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -3.801 19.038 21.733 1.00 0.00 H new ATOM 0 HZ PHE A 37 -1.623 17.924 21.342 1.00 0.00 H new ATOM 604 N ILE A 38 -4.646 13.994 20.575 1.00 0.00 N ATOM 605 CA ILE A 38 -4.006 14.150 19.239 1.00 0.00 C ATOM 606 C ILE A 38 -4.960 13.647 18.157 1.00 0.00 C ATOM 607 O ILE A 38 -5.083 14.233 17.100 1.00 0.00 O ATOM 608 CB ILE A 38 -2.746 13.285 19.285 1.00 0.00 C ATOM 609 CG1 ILE A 38 -1.690 13.957 20.166 1.00 0.00 C ATOM 610 CG2 ILE A 38 -2.197 13.119 17.867 1.00 0.00 C ATOM 611 CD1 ILE A 38 -0.328 13.297 19.936 1.00 0.00 C ATOM 0 H ILE A 38 -4.094 13.490 21.269 1.00 0.00 H new ATOM 0 HA ILE A 38 -3.767 15.189 19.012 1.00 0.00 H new ATOM 0 HB ILE A 38 -2.991 12.308 19.701 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -1.633 15.021 19.934 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -1.972 13.874 21.216 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -1.298 12.503 17.895 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -2.948 12.638 17.240 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -1.953 14.098 17.454 1.00 0.00 H new ATOM 0 HD11 ILE A 38 0.421 13.779 20.565 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -0.389 12.239 20.190 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -0.044 13.403 18.889 1.00 0.00 H new ATOM 623 N ASN A 39 -5.645 12.568 18.420 1.00 0.00 N ATOM 624 CA ASN A 39 -6.602 12.029 17.412 1.00 0.00 C ATOM 625 C ASN A 39 -7.746 13.023 17.207 1.00 0.00 C ATOM 626 O ASN A 39 -8.184 13.265 16.100 1.00 0.00 O ATOM 627 CB ASN A 39 -7.123 10.723 18.011 1.00 0.00 C ATOM 628 CG ASN A 39 -5.978 9.714 18.107 1.00 0.00 C ATOM 629 OD1 ASN A 39 -4.947 9.886 17.486 1.00 0.00 O ATOM 630 ND2 ASN A 39 -6.114 8.660 18.864 1.00 0.00 N ATOM 0 H ASN A 39 -5.584 12.037 19.288 1.00 0.00 H new ATOM 0 HA ASN A 39 -6.137 11.866 16.440 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -7.544 10.906 18.999 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -7.925 10.321 17.392 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -5.356 7.981 18.934 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -6.979 8.515 19.385 1.00 0.00 H new ATOM 637 N LYS A 40 -8.220 13.607 18.269 1.00 0.00 N ATOM 638 CA LYS A 40 -9.326 14.599 18.146 1.00 0.00 C ATOM 639 C LYS A 40 -8.745 15.971 17.801 1.00 0.00 C ATOM 640 O LYS A 40 -9.450 16.878 17.408 1.00 0.00 O ATOM 641 CB LYS A 40 -9.991 14.628 19.523 1.00 0.00 C ATOM 642 CG LYS A 40 -10.657 13.277 19.795 1.00 0.00 C ATOM 643 CD LYS A 40 -11.278 13.288 21.193 1.00 0.00 C ATOM 644 CE LYS A 40 -11.527 11.849 21.651 1.00 0.00 C ATOM 645 NZ LYS A 40 -12.692 11.939 22.576 1.00 0.00 N ATOM 0 H LYS A 40 -7.890 13.441 19.220 1.00 0.00 H new ATOM 0 HA LYS A 40 -10.037 14.339 17.362 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -9.249 14.842 20.293 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -10.732 15.426 19.564 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -11.424 13.080 19.046 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -9.923 12.475 19.718 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -10.614 13.794 21.894 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -12.215 13.845 21.182 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -11.743 11.197 20.805 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -10.653 11.438 22.155 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -12.925 10.991 22.934 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -12.454 12.561 23.374 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -13.511 12.328 22.066 1.00 0.00 H new ATOM 659 N CYS A 41 -7.458 16.125 17.945 1.00 0.00 N ATOM 660 CA CYS A 41 -6.815 17.429 17.626 1.00 0.00 C ATOM 661 C CYS A 41 -7.082 17.806 16.168 1.00 0.00 C ATOM 662 O CYS A 41 -7.780 18.757 15.877 1.00 0.00 O ATOM 663 CB CYS A 41 -5.324 17.185 17.852 1.00 0.00 C ATOM 664 SG CYS A 41 -4.387 18.684 17.463 1.00 0.00 S ATOM 0 H CYS A 41 -6.821 15.399 18.272 1.00 0.00 H new ATOM 0 HA CYS A 41 -7.197 18.246 18.238 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -5.147 16.894 18.887 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -4.983 16.360 17.226 1.00 0.00 H new ATOM 669 N ALA A 42 -6.527 17.065 15.251 1.00 0.00 N ATOM 670 CA ALA A 42 -6.744 17.374 13.808 1.00 0.00 C ATOM 671 C ALA A 42 -8.223 17.210 13.445 1.00 0.00 C ATOM 672 O ALA A 42 -8.739 17.888 12.579 1.00 0.00 O ATOM 673 CB ALA A 42 -5.891 16.354 13.053 1.00 0.00 C ATOM 0 H ALA A 42 -5.932 16.258 15.437 1.00 0.00 H new ATOM 0 HA ALA A 42 -6.470 18.400 13.561 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -5.996 16.515 11.980 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -4.845 16.473 13.337 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -6.223 15.346 13.303 1.00 0.00 H new ATOM 679 N THR A 43 -8.909 16.315 14.103 1.00 0.00 N ATOM 680 CA THR A 43 -10.354 16.108 13.796 1.00 0.00 C ATOM 681 C THR A 43 -11.181 17.266 14.360 1.00 0.00 C ATOM 682 O THR A 43 -12.034 17.814 13.694 1.00 0.00 O ATOM 683 CB THR A 43 -10.723 14.796 14.491 1.00 0.00 C ATOM 684 OG1 THR A 43 -9.940 13.741 13.949 1.00 0.00 O ATOM 685 CG2 THR A 43 -12.207 14.498 14.269 1.00 0.00 C ATOM 0 H THR A 43 -8.532 15.718 14.839 1.00 0.00 H new ATOM 0 HA THR A 43 -10.549 16.069 12.724 1.00 0.00 H new ATOM 0 HB THR A 43 -10.529 14.883 15.560 1.00 0.00 H new ATOM 0 HG1 THR A 43 -9.265 13.465 14.604 1.00 0.00 H new ATOM 0 HG21 THR A 43 -12.468 13.563 14.765 1.00 0.00 H new ATOM 0 HG22 THR A 43 -12.807 15.308 14.683 1.00 0.00 H new ATOM 0 HG23 THR A 43 -12.405 14.410 13.201 1.00 0.00 H new ATOM 693 N CYS A 44 -10.931 17.645 15.582 1.00 0.00 N ATOM 694 CA CYS A 44 -11.701 18.772 16.180 1.00 0.00 C ATOM 695 C CYS A 44 -11.442 20.054 15.387 1.00 0.00 C ATOM 696 O CYS A 44 -12.241 20.969 15.386 1.00 0.00 O ATOM 697 CB CYS A 44 -11.171 18.905 17.608 1.00 0.00 C ATOM 698 SG CYS A 44 -11.813 17.548 18.619 1.00 0.00 S ATOM 0 H CYS A 44 -10.229 17.225 16.191 1.00 0.00 H new ATOM 0 HA CYS A 44 -12.777 18.596 16.165 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -10.081 18.887 17.606 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -11.473 19.863 18.032 1.00 0.00 H new ATOM 0 HG CYS A 44 -11.186 17.521 19.758 1.00 0.00 H new ATOM 703 N LYS A 45 -10.328 20.125 14.709 1.00 0.00 N ATOM 704 CA LYS A 45 -10.014 21.342 13.910 1.00 0.00 C ATOM 705 C LYS A 45 -10.959 21.443 12.710 1.00 0.00 C ATOM 706 O LYS A 45 -11.478 22.499 12.405 1.00 0.00 O ATOM 707 CB LYS A 45 -8.570 21.147 13.442 1.00 0.00 C ATOM 708 CG LYS A 45 -8.201 22.242 12.438 1.00 0.00 C ATOM 709 CD LYS A 45 -7.273 21.660 11.368 1.00 0.00 C ATOM 710 CE LYS A 45 -6.688 22.797 10.526 1.00 0.00 C ATOM 711 NZ LYS A 45 -5.559 22.174 9.778 1.00 0.00 N ATOM 0 H LYS A 45 -9.621 19.390 14.675 1.00 0.00 H new ATOM 0 HA LYS A 45 -10.134 22.259 14.487 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -7.893 21.180 14.296 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -8.456 20.165 12.982 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -9.102 22.644 11.974 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -7.710 23.069 12.950 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -6.471 21.091 11.838 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -7.824 20.968 10.731 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -7.433 23.210 9.846 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -6.341 23.617 11.155 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -5.104 22.890 9.176 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -4.863 21.796 10.452 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -5.921 21.401 9.184 1.00 0.00 H new ATOM 725 N MET A 46 -11.185 20.356 12.026 1.00 0.00 N ATOM 726 CA MET A 46 -12.096 20.397 10.847 1.00 0.00 C ATOM 727 C MET A 46 -13.511 20.775 11.289 1.00 0.00 C ATOM 728 O MET A 46 -14.305 21.270 10.514 1.00 0.00 O ATOM 729 CB MET A 46 -12.068 18.982 10.266 1.00 0.00 C ATOM 730 CG MET A 46 -12.735 18.004 11.235 1.00 0.00 C ATOM 731 SD MET A 46 -14.069 17.126 10.385 1.00 0.00 S ATOM 732 CE MET A 46 -14.430 15.936 11.700 1.00 0.00 C ATOM 0 H MET A 46 -10.780 19.443 12.231 1.00 0.00 H new ATOM 0 HA MET A 46 -11.785 21.139 10.111 1.00 0.00 H new ATOM 0 HB2 MET A 46 -12.584 18.964 9.306 1.00 0.00 H new ATOM 0 HB3 MET A 46 -11.038 18.677 10.080 1.00 0.00 H new ATOM 0 HG2 MET A 46 -12.001 17.293 11.613 1.00 0.00 H new ATOM 0 HG3 MET A 46 -13.131 18.542 12.096 1.00 0.00 H new ATOM 0 HE1 MET A 46 -14.227 14.926 11.343 1.00 0.00 H new ATOM 0 HE2 MET A 46 -13.802 16.148 12.565 1.00 0.00 H new ATOM 0 HE3 MET A 46 -15.479 16.016 11.985 1.00 0.00 H new ATOM 742 N ILE A 47 -13.829 20.548 12.533 1.00 0.00 N ATOM 743 CA ILE A 47 -15.189 20.897 13.030 1.00 0.00 C ATOM 744 C ILE A 47 -15.441 22.393 12.841 1.00 0.00 C ATOM 745 O ILE A 47 -16.512 22.809 12.443 1.00 0.00 O ATOM 746 CB ILE A 47 -15.178 20.537 14.518 1.00 0.00 C ATOM 747 CG1 ILE A 47 -14.736 19.081 14.694 1.00 0.00 C ATOM 748 CG2 ILE A 47 -16.584 20.714 15.095 1.00 0.00 C ATOM 749 CD1 ILE A 47 -15.489 18.192 13.703 1.00 0.00 C ATOM 0 H ILE A 47 -13.206 20.136 13.227 1.00 0.00 H new ATOM 0 HA ILE A 47 -15.976 20.367 12.494 1.00 0.00 H new ATOM 0 HB ILE A 47 -14.482 21.192 15.042 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -13.662 18.995 14.532 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -14.932 18.752 15.715 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -16.577 20.458 16.154 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -16.899 21.750 14.974 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -17.279 20.060 14.568 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -15.173 17.157 13.830 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -16.561 18.269 13.886 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -15.271 18.516 12.685 1.00 0.00 H new ATOM 761 N LEU A 48 -14.458 23.205 13.118 1.00 0.00 N ATOM 762 CA LEU A 48 -14.634 24.675 12.950 1.00 0.00 C ATOM 763 C LEU A 48 -14.678 25.027 11.462 1.00 0.00 C ATOM 764 O LEU A 48 -15.438 25.873 11.035 1.00 0.00 O ATOM 765 CB LEU A 48 -13.403 25.299 13.611 1.00 0.00 C ATOM 766 CG LEU A 48 -13.556 25.246 15.131 1.00 0.00 C ATOM 767 CD1 LEU A 48 -14.833 25.981 15.542 1.00 0.00 C ATOM 768 CD2 LEU A 48 -13.636 23.788 15.588 1.00 0.00 C ATOM 0 H LEU A 48 -13.540 22.914 13.454 1.00 0.00 H new ATOM 0 HA LEU A 48 -15.561 25.037 13.394 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -12.504 24.764 13.307 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -13.286 26.332 13.283 1.00 0.00 H new ATOM 0 HG LEU A 48 -12.695 25.725 15.598 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -14.942 25.943 16.626 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -14.774 27.021 15.219 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -15.694 25.504 15.074 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -13.745 23.752 16.672 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -14.495 23.307 15.121 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -12.725 23.265 15.297 1.00 0.00 H new