USER MOD reduce.3.24.130724 H: found=0, std=0, add=365, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 366 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 Set 1.1: A 25 GLN : amide:sc= 0.543 X(o=-1.5,f=-1.4) USER MOD Set 1.2: A 40 THR OG1 : rot 180:sc= -2 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= -0.427 K(o=-0.43,f=-2.8!) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc=-0.00327 USER MOD Single : A 41 THR OG1 : rot 180:sc= 0.00453 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN : amide:sc= -0.367 K(o=-0.37,f=-3.2!) USER MOD Single : A 46 GLN : amide:sc= -0.222 X(o=-0.22,f=0) USER MOD Single : A 47 SER OG : rot 180:sc= -0.311 USER MOD Single : A 48 CYS SG : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN : amide:sc= -0.516 K(o=-0.52,f=-3.1!) USER MOD Single : A 57 GLN : amide:sc= 0 K(o=0,f=-0.69) USER MOD Single : A 59 TYR OH : rot 140:sc= 0.428 USER MOD Single : A 60 MET CE :methyl -117:sc= -14.5! (180deg=-19.6!) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 ASN : amide:sc= -0.873 K(o=-0.87,f=-2.3!) USER MOD ----------------------------------------------------------------- ATOM 150 N PHE A 11 11.619 -4.348 -1.434 1.00 0.00 N ATOM 151 CA PHE A 11 10.314 -4.356 -2.143 1.00 0.00 C ATOM 152 C PHE A 11 9.601 -5.670 -1.838 1.00 0.00 C ATOM 153 O PHE A 11 10.228 -6.682 -1.601 1.00 0.00 O ATOM 154 CB PHE A 11 10.648 -4.252 -3.631 1.00 0.00 C ATOM 155 CG PHE A 11 10.151 -2.930 -4.162 1.00 0.00 C ATOM 156 CD1 PHE A 11 10.401 -1.752 -3.449 1.00 0.00 C ATOM 157 CD2 PHE A 11 9.435 -2.885 -5.362 1.00 0.00 C ATOM 158 CE1 PHE A 11 9.934 -0.527 -3.940 1.00 0.00 C ATOM 159 CE2 PHE A 11 8.970 -1.660 -5.853 1.00 0.00 C ATOM 160 CZ PHE A 11 9.218 -0.481 -5.142 1.00 0.00 C ATOM 0 HA PHE A 11 9.661 -3.539 -1.836 1.00 0.00 H new ATOM 0 HB2 PHE A 11 11.724 -4.336 -3.781 1.00 0.00 H new ATOM 0 HB3 PHE A 11 10.185 -5.074 -4.178 1.00 0.00 H new ATOM 0 HD1 PHE A 11 10.953 -1.788 -2.522 1.00 0.00 H new ATOM 0 HD2 PHE A 11 9.241 -3.795 -5.910 1.00 0.00 H new ATOM 0 HE1 PHE A 11 10.126 0.383 -3.391 1.00 0.00 H new ATOM 0 HE2 PHE A 11 8.419 -1.625 -6.781 1.00 0.00 H new ATOM 0 HZ PHE A 11 8.857 0.464 -5.520 1.00 0.00 H new ATOM 170 N VAL A 12 8.300 -5.662 -1.827 1.00 0.00 N ATOM 171 CA VAL A 12 7.549 -6.915 -1.521 1.00 0.00 C ATOM 172 C VAL A 12 8.096 -8.090 -2.339 1.00 0.00 C ATOM 173 O VAL A 12 8.333 -7.975 -3.525 1.00 0.00 O ATOM 174 CB VAL A 12 6.094 -6.633 -1.922 1.00 0.00 C ATOM 175 CG1 VAL A 12 5.437 -5.737 -0.874 1.00 0.00 C ATOM 176 CG2 VAL A 12 6.045 -5.941 -3.293 1.00 0.00 C ATOM 0 H VAL A 12 7.721 -4.844 -2.016 1.00 0.00 H new ATOM 0 HA VAL A 12 7.641 -7.185 -0.469 1.00 0.00 H new ATOM 0 HB VAL A 12 5.556 -7.579 -1.983 1.00 0.00 H new ATOM 0 HG11 VAL A 12 4.404 -5.538 -1.161 1.00 0.00 H new ATOM 0 HG12 VAL A 12 5.455 -6.237 0.095 1.00 0.00 H new ATOM 0 HG13 VAL A 12 5.982 -4.796 -0.807 1.00 0.00 H new ATOM 0 HG21 VAL A 12 5.008 -5.747 -3.566 1.00 0.00 H new ATOM 0 HG22 VAL A 12 6.590 -4.998 -3.244 1.00 0.00 H new ATOM 0 HG23 VAL A 12 6.502 -6.586 -4.043 1.00 0.00 H new ATOM 186 N SER A 13 8.288 -9.221 -1.718 1.00 0.00 N ATOM 187 CA SER A 13 8.805 -10.397 -2.472 1.00 0.00 C ATOM 188 C SER A 13 7.836 -10.741 -3.606 1.00 0.00 C ATOM 189 O SER A 13 8.194 -11.386 -4.572 1.00 0.00 O ATOM 190 CB SER A 13 8.866 -11.534 -1.454 1.00 0.00 C ATOM 191 OG SER A 13 10.193 -11.648 -0.958 1.00 0.00 O ATOM 0 H SER A 13 8.110 -9.381 -0.726 1.00 0.00 H new ATOM 0 HA SER A 13 9.781 -10.211 -2.920 1.00 0.00 H new ATOM 0 HB2 SER A 13 8.174 -11.341 -0.634 1.00 0.00 H new ATOM 0 HB3 SER A 13 8.557 -12.471 -1.918 1.00 0.00 H new ATOM 0 HG SER A 13 10.236 -12.376 -0.303 1.00 0.00 H new ATOM 197 N LYS A 14 6.610 -10.303 -3.496 1.00 0.00 N ATOM 198 CA LYS A 14 5.612 -10.587 -4.563 1.00 0.00 C ATOM 199 C LYS A 14 4.355 -9.742 -4.336 1.00 0.00 C ATOM 200 O LYS A 14 4.397 -8.711 -3.693 1.00 0.00 O ATOM 201 CB LYS A 14 5.297 -12.079 -4.430 1.00 0.00 C ATOM 202 CG LYS A 14 4.666 -12.349 -3.061 1.00 0.00 C ATOM 203 CD LYS A 14 4.521 -13.857 -2.851 1.00 0.00 C ATOM 204 CE LYS A 14 3.767 -14.117 -1.545 1.00 0.00 C ATOM 205 NZ LYS A 14 2.695 -15.086 -1.904 1.00 0.00 N ATOM 0 H LYS A 14 6.257 -9.759 -2.709 1.00 0.00 H new ATOM 0 HA LYS A 14 5.984 -10.344 -5.558 1.00 0.00 H new ATOM 0 HB2 LYS A 14 4.617 -12.390 -5.223 1.00 0.00 H new ATOM 0 HB3 LYS A 14 6.209 -12.665 -4.544 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.285 -11.920 -2.273 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.690 -11.867 -2.998 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.984 -14.302 -3.689 1.00 0.00 H new ATOM 0 HD3 LYS A 14 5.504 -14.327 -2.816 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.429 -14.526 -0.782 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.347 -13.196 -1.142 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.135 -15.313 -1.058 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.076 -14.667 -2.627 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.125 -15.956 -2.278 1.00 0.00 H new ATOM 219 N ARG A 15 3.240 -10.169 -4.858 1.00 0.00 N ATOM 220 CA ARG A 15 1.982 -9.390 -4.672 1.00 0.00 C ATOM 221 C ARG A 15 1.331 -9.755 -3.333 1.00 0.00 C ATOM 222 O ARG A 15 1.847 -10.558 -2.582 1.00 0.00 O ATOM 223 CB ARG A 15 1.092 -9.813 -5.845 1.00 0.00 C ATOM 224 CG ARG A 15 -0.026 -8.789 -6.040 1.00 0.00 C ATOM 225 CD ARG A 15 -1.366 -9.410 -5.636 1.00 0.00 C ATOM 226 NE ARG A 15 -1.824 -10.156 -6.841 1.00 0.00 N ATOM 227 CZ ARG A 15 -3.077 -10.099 -7.207 1.00 0.00 C ATOM 228 NH1 ARG A 15 -3.616 -8.951 -7.514 1.00 0.00 N ATOM 229 NH2 ARG A 15 -3.790 -11.190 -7.269 1.00 0.00 N ATOM 0 H ARG A 15 3.144 -11.024 -5.406 1.00 0.00 H new ATOM 0 HA ARG A 15 2.150 -8.313 -4.654 1.00 0.00 H new ATOM 0 HB2 ARG A 15 1.687 -9.894 -6.755 1.00 0.00 H new ATOM 0 HB3 ARG A 15 0.666 -10.798 -5.654 1.00 0.00 H new ATOM 0 HG2 ARG A 15 0.171 -7.901 -5.439 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -0.061 -8.468 -7.081 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -1.251 -10.075 -4.780 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -2.086 -8.643 -5.349 1.00 0.00 H new ATOM 0 HE ARG A 15 -1.160 -10.711 -7.380 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -3.059 -8.098 -7.468 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -4.594 -8.907 -7.800 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -3.369 -12.088 -7.032 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -4.768 -11.144 -7.555 1.00 0.00 H new ATOM 243 N ILE A 16 0.206 -9.168 -3.025 1.00 0.00 N ATOM 244 CA ILE A 16 -0.474 -9.479 -1.728 1.00 0.00 C ATOM 245 C ILE A 16 -1.925 -9.895 -2.001 1.00 0.00 C ATOM 246 O ILE A 16 -2.480 -9.544 -3.020 1.00 0.00 O ATOM 247 CB ILE A 16 -0.459 -8.180 -0.887 1.00 0.00 C ATOM 248 CG1 ILE A 16 0.682 -7.236 -1.322 1.00 0.00 C ATOM 249 CG2 ILE A 16 -0.281 -8.546 0.588 1.00 0.00 C ATOM 250 CD1 ILE A 16 0.758 -6.028 -0.379 1.00 0.00 C ATOM 0 H ILE A 16 -0.274 -8.486 -3.613 1.00 0.00 H new ATOM 0 HA ILE A 16 0.030 -10.291 -1.204 1.00 0.00 H new ATOM 0 HB ILE A 16 -1.404 -7.659 -1.042 1.00 0.00 H new ATOM 0 HG12 ILE A 16 1.631 -7.773 -1.315 1.00 0.00 H new ATOM 0 HG13 ILE A 16 0.515 -6.898 -2.345 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -0.269 -7.637 1.190 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -1.107 -9.182 0.907 1.00 0.00 H new ATOM 0 HG23 ILE A 16 0.660 -9.080 0.719 1.00 0.00 H new ATOM 0 HD11 ILE A 16 1.567 -5.369 -0.696 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -0.186 -5.484 -0.408 1.00 0.00 H new ATOM 0 HD13 ILE A 16 0.947 -6.372 0.638 1.00 0.00 H new ATOM 262 N PRO A 17 -2.502 -10.620 -1.074 1.00 0.00 N ATOM 263 CA PRO A 17 -3.901 -11.054 -1.227 1.00 0.00 C ATOM 264 C PRO A 17 -4.839 -9.962 -0.697 1.00 0.00 C ATOM 265 O PRO A 17 -4.846 -9.653 0.476 1.00 0.00 O ATOM 266 CB PRO A 17 -3.976 -12.314 -0.377 1.00 0.00 C ATOM 267 CG PRO A 17 -2.880 -12.183 0.638 1.00 0.00 C ATOM 268 CD PRO A 17 -1.923 -11.108 0.177 1.00 0.00 C ATOM 0 HA PRO A 17 -4.197 -11.237 -2.260 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -4.949 -12.403 0.106 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -3.840 -13.207 -0.987 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -3.295 -11.927 1.613 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -2.356 -13.132 0.754 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -1.837 -10.309 0.914 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -0.921 -11.508 0.022 1.00 0.00 H new ATOM 276 N GLU A 18 -5.615 -9.362 -1.563 1.00 0.00 N ATOM 277 CA GLU A 18 -6.544 -8.271 -1.129 1.00 0.00 C ATOM 278 C GLU A 18 -7.298 -8.651 0.151 1.00 0.00 C ATOM 279 O GLU A 18 -7.711 -7.798 0.910 1.00 0.00 O ATOM 280 CB GLU A 18 -7.526 -8.110 -2.291 1.00 0.00 C ATOM 281 CG GLU A 18 -7.969 -6.648 -2.387 1.00 0.00 C ATOM 282 CD GLU A 18 -9.135 -6.403 -1.427 1.00 0.00 C ATOM 283 OE1 GLU A 18 -10.075 -7.180 -1.459 1.00 0.00 O ATOM 284 OE2 GLU A 18 -9.069 -5.444 -0.676 1.00 0.00 O ATOM 0 H GLU A 18 -5.646 -9.581 -2.559 1.00 0.00 H new ATOM 0 HA GLU A 18 -6.003 -7.352 -0.903 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -7.056 -8.420 -3.224 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -8.392 -8.754 -2.141 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -7.137 -5.988 -2.141 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -8.270 -6.415 -3.408 1.00 0.00 H new ATOM 291 N ASN A 19 -7.491 -9.916 0.395 1.00 0.00 N ATOM 292 CA ASN A 19 -8.228 -10.331 1.623 1.00 0.00 C ATOM 293 C ASN A 19 -7.373 -10.107 2.878 1.00 0.00 C ATOM 294 O ASN A 19 -7.852 -10.220 3.989 1.00 0.00 O ATOM 295 CB ASN A 19 -8.515 -11.819 1.433 1.00 0.00 C ATOM 296 CG ASN A 19 -9.407 -12.316 2.570 1.00 0.00 C ATOM 297 OD1 ASN A 19 -9.990 -11.530 3.290 1.00 0.00 O ATOM 298 ND2 ASN A 19 -9.540 -13.600 2.765 1.00 0.00 N ATOM 0 H ASN A 19 -7.172 -10.680 -0.200 1.00 0.00 H new ATOM 0 HA ASN A 19 -9.140 -9.750 1.761 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -9.004 -11.986 0.473 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -7.581 -12.381 1.417 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -10.133 -13.942 3.521 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -9.051 -14.261 2.161 1.00 0.00 H new ATOM 305 N ARG A 20 -6.115 -9.801 2.715 1.00 0.00 N ATOM 306 CA ARG A 20 -5.240 -9.585 3.900 1.00 0.00 C ATOM 307 C ARG A 20 -4.803 -8.124 3.983 1.00 0.00 C ATOM 308 O ARG A 20 -4.583 -7.588 5.051 1.00 0.00 O ATOM 309 CB ARG A 20 -4.037 -10.484 3.648 1.00 0.00 C ATOM 310 CG ARG A 20 -4.451 -11.943 3.837 1.00 0.00 C ATOM 311 CD ARG A 20 -3.311 -12.719 4.503 1.00 0.00 C ATOM 312 NE ARG A 20 -3.364 -14.076 3.895 1.00 0.00 N ATOM 313 CZ ARG A 20 -3.802 -15.089 4.592 1.00 0.00 C ATOM 314 NH1 ARG A 20 -5.073 -15.189 4.869 1.00 0.00 N ATOM 315 NH2 ARG A 20 -2.967 -16.001 5.013 1.00 0.00 N ATOM 0 H ARG A 20 -5.656 -9.691 1.811 1.00 0.00 H new ATOM 0 HA ARG A 20 -5.745 -9.814 4.838 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -3.658 -10.329 2.638 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -3.229 -10.231 4.334 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -5.350 -12.000 4.451 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -4.694 -12.390 2.873 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -2.348 -12.242 4.320 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -3.443 -12.765 5.584 1.00 0.00 H new ATOM 0 HE ARG A 20 -3.058 -14.215 2.932 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -5.724 -14.476 4.541 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -5.416 -15.980 5.414 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -1.973 -15.921 4.797 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -3.309 -16.793 5.558 1.00 0.00 H new ATOM 329 N VAL A 21 -4.667 -7.476 2.863 1.00 0.00 N ATOM 330 CA VAL A 21 -4.234 -6.050 2.879 1.00 0.00 C ATOM 331 C VAL A 21 -5.341 -5.169 3.459 1.00 0.00 C ATOM 332 O VAL A 21 -6.514 -5.440 3.289 1.00 0.00 O ATOM 333 CB VAL A 21 -3.982 -5.681 1.417 1.00 0.00 C ATOM 334 CG1 VAL A 21 -3.401 -4.269 1.356 1.00 0.00 C ATOM 335 CG2 VAL A 21 -2.991 -6.669 0.793 1.00 0.00 C ATOM 0 H VAL A 21 -4.836 -7.869 1.937 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.346 -5.904 3.494 1.00 0.00 H new ATOM 0 HB VAL A 21 -4.920 -5.722 0.863 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -3.217 -3.996 0.317 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -4.107 -3.566 1.797 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.463 -4.237 1.911 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -2.816 -6.400 -0.249 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -2.049 -6.634 1.340 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -3.402 -7.677 0.843 1.00 0.00 H new ATOM 345 N VAL A 22 -4.982 -4.116 4.141 1.00 0.00 N ATOM 346 CA VAL A 22 -6.017 -3.228 4.726 1.00 0.00 C ATOM 347 C VAL A 22 -5.837 -1.795 4.240 1.00 0.00 C ATOM 348 O VAL A 22 -6.794 -1.084 4.003 1.00 0.00 O ATOM 349 CB VAL A 22 -5.801 -3.293 6.239 1.00 0.00 C ATOM 350 CG1 VAL A 22 -6.208 -4.665 6.755 1.00 0.00 C ATOM 351 CG2 VAL A 22 -4.331 -3.045 6.589 1.00 0.00 C ATOM 0 H VAL A 22 -4.017 -3.835 4.316 1.00 0.00 H new ATOM 0 HA VAL A 22 -7.020 -3.542 4.437 1.00 0.00 H new ATOM 0 HB VAL A 22 -6.412 -2.520 6.706 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -6.053 -4.709 7.833 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -7.261 -4.840 6.532 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -5.602 -5.431 6.270 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -4.201 -3.096 7.670 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -3.711 -3.804 6.113 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -4.034 -2.058 6.234 1.00 0.00 H new ATOM 361 N SER A 23 -4.620 -1.356 4.110 1.00 0.00 N ATOM 362 CA SER A 23 -4.383 0.041 3.661 1.00 0.00 C ATOM 363 C SER A 23 -2.892 0.267 3.425 1.00 0.00 C ATOM 364 O SER A 23 -2.053 -0.263 4.125 1.00 0.00 O ATOM 365 CB SER A 23 -4.881 0.893 4.818 1.00 0.00 C ATOM 366 OG SER A 23 -4.871 2.263 4.439 1.00 0.00 O ATOM 0 H SER A 23 -3.779 -1.903 4.295 1.00 0.00 H new ATOM 0 HA SER A 23 -4.888 0.280 2.725 1.00 0.00 H new ATOM 0 HB2 SER A 23 -5.890 0.590 5.098 1.00 0.00 H new ATOM 0 HB3 SER A 23 -4.248 0.742 5.693 1.00 0.00 H new ATOM 0 HG SER A 23 -5.194 2.811 5.185 1.00 0.00 H new ATOM 372 N TYR A 24 -2.556 1.024 2.422 1.00 0.00 N ATOM 373 CA TYR A 24 -1.123 1.252 2.113 1.00 0.00 C ATOM 374 C TYR A 24 -0.520 2.449 2.854 1.00 0.00 C ATOM 375 O TYR A 24 -1.096 3.011 3.765 1.00 0.00 O ATOM 376 CB TYR A 24 -1.091 1.484 0.601 1.00 0.00 C ATOM 377 CG TYR A 24 -1.690 2.839 0.210 1.00 0.00 C ATOM 378 CD1 TYR A 24 -2.474 3.598 1.106 1.00 0.00 C ATOM 379 CD2 TYR A 24 -1.451 3.339 -1.079 1.00 0.00 C ATOM 380 CE1 TYR A 24 -3.001 4.832 0.710 1.00 0.00 C ATOM 381 CE2 TYR A 24 -1.981 4.576 -1.470 1.00 0.00 C ATOM 382 CZ TYR A 24 -2.757 5.319 -0.577 1.00 0.00 C ATOM 383 OH TYR A 24 -3.278 6.538 -0.965 1.00 0.00 O ATOM 0 H TYR A 24 -3.215 1.495 1.802 1.00 0.00 H new ATOM 0 HA TYR A 24 -0.522 0.402 2.436 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -0.061 1.429 0.249 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -1.642 0.687 0.101 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -2.668 3.225 2.101 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -0.855 2.767 -1.774 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -3.598 5.410 1.400 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -1.789 4.955 -2.463 1.00 0.00 H new ATOM 0 HH TYR A 24 -3.013 6.728 -1.889 1.00 0.00 H new ATOM 393 N GLN A 25 0.653 2.820 2.433 1.00 0.00 N ATOM 394 CA GLN A 25 1.383 3.963 3.031 1.00 0.00 C ATOM 395 C GLN A 25 2.342 4.491 1.964 1.00 0.00 C ATOM 396 O GLN A 25 3.448 4.011 1.815 1.00 0.00 O ATOM 397 CB GLN A 25 2.147 3.366 4.215 1.00 0.00 C ATOM 398 CG GLN A 25 1.253 3.373 5.456 1.00 0.00 C ATOM 399 CD GLN A 25 0.978 1.937 5.899 1.00 0.00 C ATOM 400 OE1 GLN A 25 1.854 1.266 6.406 1.00 0.00 O ATOM 401 NE2 GLN A 25 -0.214 1.434 5.728 1.00 0.00 N ATOM 0 H GLN A 25 1.151 2.360 1.671 1.00 0.00 H new ATOM 0 HA GLN A 25 0.745 4.783 3.361 1.00 0.00 H new ATOM 0 HB2 GLN A 25 2.458 2.347 3.984 1.00 0.00 H new ATOM 0 HB3 GLN A 25 3.053 3.941 4.404 1.00 0.00 H new ATOM 0 HG2 GLN A 25 1.736 3.926 6.261 1.00 0.00 H new ATOM 0 HG3 GLN A 25 0.315 3.883 5.237 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -0.949 1.998 5.302 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -0.410 0.477 6.020 1.00 0.00 H new ATOM 410 N LEU A 26 1.906 5.436 1.184 1.00 0.00 N ATOM 411 CA LEU A 26 2.772 5.950 0.088 1.00 0.00 C ATOM 412 C LEU A 26 4.076 6.537 0.628 1.00 0.00 C ATOM 413 O LEU A 26 4.171 6.953 1.765 1.00 0.00 O ATOM 414 CB LEU A 26 1.939 7.022 -0.617 1.00 0.00 C ATOM 415 CG LEU A 26 1.365 6.452 -1.918 1.00 0.00 C ATOM 416 CD1 LEU A 26 0.597 7.546 -2.658 1.00 0.00 C ATOM 417 CD2 LEU A 26 2.505 5.940 -2.806 1.00 0.00 C ATOM 0 H LEU A 26 0.988 5.875 1.257 1.00 0.00 H new ATOM 0 HA LEU A 26 3.067 5.151 -0.592 1.00 0.00 H new ATOM 0 HB2 LEU A 26 1.131 7.356 0.034 1.00 0.00 H new ATOM 0 HB3 LEU A 26 2.556 7.894 -0.831 1.00 0.00 H new ATOM 0 HG LEU A 26 0.692 5.627 -1.684 1.00 0.00 H new ATOM 0 HD11 LEU A 26 0.188 7.141 -3.584 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -0.217 7.908 -2.030 1.00 0.00 H new ATOM 0 HD13 LEU A 26 1.271 8.371 -2.889 1.00 0.00 H new ATOM 0 HD21 LEU A 26 2.093 5.535 -3.730 1.00 0.00 H new ATOM 0 HD22 LEU A 26 3.181 6.762 -3.040 1.00 0.00 H new ATOM 0 HD23 LEU A 26 3.053 5.158 -2.280 1.00 0.00 H new ATOM 429 N SER A 27 5.083 6.565 -0.202 1.00 0.00 N ATOM 430 CA SER A 27 6.401 7.110 0.216 1.00 0.00 C ATOM 431 C SER A 27 7.066 7.811 -0.970 1.00 0.00 C ATOM 432 O SER A 27 7.596 7.176 -1.859 1.00 0.00 O ATOM 433 CB SER A 27 7.212 5.884 0.637 1.00 0.00 C ATOM 434 OG SER A 27 8.597 6.166 0.494 1.00 0.00 O ATOM 0 H SER A 27 5.045 6.228 -1.164 1.00 0.00 H new ATOM 0 HA SER A 27 6.320 7.841 1.020 1.00 0.00 H new ATOM 0 HB2 SER A 27 6.987 5.622 1.671 1.00 0.00 H new ATOM 0 HB3 SER A 27 6.939 5.025 0.024 1.00 0.00 H new ATOM 0 HG SER A 27 9.120 5.383 0.765 1.00 0.00 H new ATOM 561 N GLY A 36 8.238 3.792 -4.107 1.00 0.00 N ATOM 562 CA GLY A 36 7.135 2.795 -4.245 1.00 0.00 C ATOM 563 C GLY A 36 6.107 3.027 -3.139 1.00 0.00 C ATOM 564 O GLY A 36 6.143 4.032 -2.455 1.00 0.00 O ATOM 0 HA2 GLY A 36 6.663 2.890 -5.223 1.00 0.00 H new ATOM 0 HA3 GLY A 36 7.534 1.783 -4.181 1.00 0.00 H new ATOM 568 N VAL A 37 5.190 2.115 -2.947 1.00 0.00 N ATOM 569 CA VAL A 37 4.178 2.316 -1.872 1.00 0.00 C ATOM 570 C VAL A 37 4.393 1.280 -0.765 1.00 0.00 C ATOM 571 O VAL A 37 5.197 0.382 -0.900 1.00 0.00 O ATOM 572 CB VAL A 37 2.824 2.099 -2.545 1.00 0.00 C ATOM 573 CG1 VAL A 37 1.712 2.545 -1.599 1.00 0.00 C ATOM 574 CG2 VAL A 37 2.734 2.924 -3.835 1.00 0.00 C ATOM 0 H VAL A 37 5.099 1.251 -3.481 1.00 0.00 H new ATOM 0 HA VAL A 37 4.247 3.304 -1.417 1.00 0.00 H new ATOM 0 HB VAL A 37 2.716 1.041 -2.784 1.00 0.00 H new ATOM 0 HG11 VAL A 37 0.744 2.391 -2.077 1.00 0.00 H new ATOM 0 HG12 VAL A 37 1.760 1.961 -0.680 1.00 0.00 H new ATOM 0 HG13 VAL A 37 1.837 3.602 -1.364 1.00 0.00 H new ATOM 0 HG21 VAL A 37 1.764 2.760 -4.305 1.00 0.00 H new ATOM 0 HG22 VAL A 37 2.849 3.982 -3.599 1.00 0.00 H new ATOM 0 HG23 VAL A 37 3.525 2.617 -4.519 1.00 0.00 H new ATOM 584 N ILE A 38 3.687 1.395 0.324 1.00 0.00 N ATOM 585 CA ILE A 38 3.861 0.405 1.427 1.00 0.00 C ATOM 586 C ILE A 38 2.496 -0.171 1.815 1.00 0.00 C ATOM 587 O ILE A 38 1.598 0.550 2.184 1.00 0.00 O ATOM 588 CB ILE A 38 4.475 1.207 2.578 1.00 0.00 C ATOM 589 CG1 ILE A 38 5.920 1.584 2.223 1.00 0.00 C ATOM 590 CG2 ILE A 38 4.471 0.362 3.855 1.00 0.00 C ATOM 591 CD1 ILE A 38 5.951 2.947 1.521 1.00 0.00 C ATOM 0 H ILE A 38 2.999 2.128 0.500 1.00 0.00 H new ATOM 0 HA ILE A 38 4.493 -0.439 1.150 1.00 0.00 H new ATOM 0 HB ILE A 38 3.889 2.112 2.740 1.00 0.00 H new ATOM 0 HG12 ILE A 38 6.528 1.618 3.127 1.00 0.00 H new ATOM 0 HG13 ILE A 38 6.354 0.822 1.575 1.00 0.00 H new ATOM 0 HG21 ILE A 38 4.909 0.936 4.672 1.00 0.00 H new ATOM 0 HG22 ILE A 38 3.446 0.092 4.109 1.00 0.00 H new ATOM 0 HG23 ILE A 38 5.056 -0.544 3.694 1.00 0.00 H new ATOM 0 HD11 ILE A 38 6.981 3.205 1.273 1.00 0.00 H new ATOM 0 HD12 ILE A 38 5.359 2.899 0.607 1.00 0.00 H new ATOM 0 HD13 ILE A 38 5.535 3.707 2.183 1.00 0.00 H new ATOM 603 N PHE A 39 2.323 -1.463 1.726 1.00 0.00 N ATOM 604 CA PHE A 39 0.997 -2.044 2.082 1.00 0.00 C ATOM 605 C PHE A 39 1.067 -2.849 3.376 1.00 0.00 C ATOM 606 O PHE A 39 1.863 -3.754 3.524 1.00 0.00 O ATOM 607 CB PHE A 39 0.619 -2.937 0.907 1.00 0.00 C ATOM 608 CG PHE A 39 0.066 -2.060 -0.178 1.00 0.00 C ATOM 609 CD1 PHE A 39 0.930 -1.270 -0.938 1.00 0.00 C ATOM 610 CD2 PHE A 39 -1.311 -2.016 -0.411 1.00 0.00 C ATOM 611 CE1 PHE A 39 0.417 -0.433 -1.930 1.00 0.00 C ATOM 612 CE2 PHE A 39 -1.823 -1.180 -1.405 1.00 0.00 C ATOM 613 CZ PHE A 39 -0.958 -0.388 -2.167 1.00 0.00 C ATOM 0 H PHE A 39 3.032 -2.133 1.427 1.00 0.00 H new ATOM 0 HA PHE A 39 0.256 -1.264 2.256 1.00 0.00 H new ATOM 0 HB2 PHE A 39 1.490 -3.485 0.548 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -0.120 -3.678 1.213 1.00 0.00 H new ATOM 0 HD1 PHE A 39 1.994 -1.306 -0.759 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -1.979 -2.628 0.177 1.00 0.00 H new ATOM 0 HE1 PHE A 39 1.085 0.181 -2.515 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -2.887 -1.145 -1.586 1.00 0.00 H new ATOM 0 HZ PHE A 39 -1.353 0.257 -2.938 1.00 0.00 H new ATOM 623 N THR A 40 0.220 -2.524 4.312 1.00 0.00 N ATOM 624 CA THR A 40 0.205 -3.258 5.599 1.00 0.00 C ATOM 625 C THR A 40 -0.860 -4.356 5.548 1.00 0.00 C ATOM 626 O THR A 40 -1.924 -4.177 4.992 1.00 0.00 O ATOM 627 CB THR A 40 -0.150 -2.199 6.652 1.00 0.00 C ATOM 628 OG1 THR A 40 0.980 -1.370 6.886 1.00 0.00 O ATOM 629 CG2 THR A 40 -0.568 -2.876 7.965 1.00 0.00 C ATOM 0 H THR A 40 -0.467 -1.774 4.236 1.00 0.00 H new ATOM 0 HA THR A 40 1.155 -3.743 5.823 1.00 0.00 H new ATOM 0 HB THR A 40 -0.980 -1.596 6.284 1.00 0.00 H new ATOM 0 HG1 THR A 40 0.755 -0.692 7.557 1.00 0.00 H new ATOM 0 HG21 THR A 40 -0.817 -2.114 8.704 1.00 0.00 H new ATOM 0 HG22 THR A 40 -1.438 -3.508 7.788 1.00 0.00 H new ATOM 0 HG23 THR A 40 0.254 -3.487 8.337 1.00 0.00 H new ATOM 637 N THR A 41 -0.584 -5.483 6.133 1.00 0.00 N ATOM 638 CA THR A 41 -1.585 -6.582 6.130 1.00 0.00 C ATOM 639 C THR A 41 -2.500 -6.456 7.349 1.00 0.00 C ATOM 640 O THR A 41 -2.274 -5.642 8.223 1.00 0.00 O ATOM 641 CB THR A 41 -0.769 -7.870 6.207 1.00 0.00 C ATOM 642 OG1 THR A 41 0.460 -7.697 5.516 1.00 0.00 O ATOM 643 CG2 THR A 41 -1.557 -9.014 5.572 1.00 0.00 C ATOM 0 H THR A 41 0.291 -5.692 6.614 1.00 0.00 H new ATOM 0 HA THR A 41 -2.220 -6.559 5.245 1.00 0.00 H new ATOM 0 HB THR A 41 -0.566 -8.107 7.251 1.00 0.00 H new ATOM 0 HG1 THR A 41 0.984 -8.524 5.568 1.00 0.00 H new ATOM 0 HG21 THR A 41 -0.973 -9.933 5.628 1.00 0.00 H new ATOM 0 HG22 THR A 41 -2.497 -9.149 6.106 1.00 0.00 H new ATOM 0 HG23 THR A 41 -1.764 -8.778 4.528 1.00 0.00 H new ATOM 651 N LYS A 42 -3.532 -7.254 7.420 1.00 0.00 N ATOM 652 CA LYS A 42 -4.451 -7.173 8.591 1.00 0.00 C ATOM 653 C LYS A 42 -3.880 -7.958 9.780 1.00 0.00 C ATOM 654 O LYS A 42 -4.391 -7.889 10.880 1.00 0.00 O ATOM 655 CB LYS A 42 -5.768 -7.792 8.114 1.00 0.00 C ATOM 656 CG LYS A 42 -5.565 -9.279 7.813 1.00 0.00 C ATOM 657 CD LYS A 42 -6.345 -10.116 8.830 1.00 0.00 C ATOM 658 CE LYS A 42 -7.814 -10.203 8.405 1.00 0.00 C ATOM 659 NZ LYS A 42 -8.544 -10.626 9.633 1.00 0.00 N ATOM 0 H LYS A 42 -3.777 -7.955 6.721 1.00 0.00 H new ATOM 0 HA LYS A 42 -4.587 -6.147 8.932 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -6.536 -7.668 8.878 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -6.120 -7.276 7.221 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -5.904 -9.506 6.802 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -4.505 -9.529 7.857 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -5.916 -11.116 8.899 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -6.268 -9.667 9.820 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -8.177 -9.242 8.041 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -7.950 -10.922 7.597 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -9.559 -10.708 9.422 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -8.181 -11.547 9.953 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -8.402 -9.919 10.382 1.00 0.00 H new ATOM 673 N LYS A 43 -2.826 -8.705 9.571 1.00 0.00 N ATOM 674 CA LYS A 43 -2.235 -9.489 10.694 1.00 0.00 C ATOM 675 C LYS A 43 -1.271 -8.614 11.502 1.00 0.00 C ATOM 676 O LYS A 43 -1.044 -8.843 12.673 1.00 0.00 O ATOM 677 CB LYS A 43 -1.485 -10.640 10.023 1.00 0.00 C ATOM 678 CG LYS A 43 -1.099 -11.680 11.076 1.00 0.00 C ATOM 679 CD LYS A 43 -0.244 -12.772 10.430 1.00 0.00 C ATOM 680 CE LYS A 43 -0.949 -14.124 10.571 1.00 0.00 C ATOM 681 NZ LYS A 43 -1.364 -14.487 9.187 1.00 0.00 N ATOM 0 H LYS A 43 -2.351 -8.805 8.674 1.00 0.00 H new ATOM 0 HA LYS A 43 -2.993 -9.849 11.390 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -2.110 -11.098 9.257 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -0.592 -10.264 9.523 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -0.547 -11.204 11.887 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -1.995 -12.118 11.515 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -0.079 -12.544 9.377 1.00 0.00 H new ATOM 0 HD3 LYS A 43 0.736 -12.810 10.905 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -0.282 -14.875 10.993 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -1.810 -14.053 11.236 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -1.855 -15.404 9.201 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -2.004 -13.757 8.814 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -0.523 -14.554 8.579 1.00 0.00 H new ATOM 695 N GLY A 44 -0.706 -7.612 10.886 1.00 0.00 N ATOM 696 CA GLY A 44 0.236 -6.722 11.620 1.00 0.00 C ATOM 697 C GLY A 44 1.581 -6.660 10.892 1.00 0.00 C ATOM 698 O GLY A 44 2.617 -6.480 11.501 1.00 0.00 O ATOM 0 H GLY A 44 -0.856 -7.372 9.906 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -0.188 -5.721 11.702 1.00 0.00 H new ATOM 0 HA3 GLY A 44 0.380 -7.092 12.635 1.00 0.00 H new ATOM 702 N GLN A 45 1.579 -6.802 9.593 1.00 0.00 N ATOM 703 CA GLN A 45 2.866 -6.744 8.842 1.00 0.00 C ATOM 704 C GLN A 45 2.940 -5.450 8.028 1.00 0.00 C ATOM 705 O GLN A 45 2.007 -4.675 7.993 1.00 0.00 O ATOM 706 CB GLN A 45 2.838 -7.962 7.919 1.00 0.00 C ATOM 707 CG GLN A 45 3.721 -9.064 8.510 1.00 0.00 C ATOM 708 CD GLN A 45 4.953 -9.275 7.625 1.00 0.00 C ATOM 709 OE1 GLN A 45 5.193 -8.520 6.704 1.00 0.00 O ATOM 710 NE2 GLN A 45 5.751 -10.278 7.871 1.00 0.00 N ATOM 0 H GLN A 45 0.747 -6.955 9.023 1.00 0.00 H new ATOM 0 HA GLN A 45 3.734 -6.754 9.501 1.00 0.00 H new ATOM 0 HB2 GLN A 45 1.816 -8.322 7.804 1.00 0.00 H new ATOM 0 HB3 GLN A 45 3.194 -7.688 6.926 1.00 0.00 H new ATOM 0 HG2 GLN A 45 4.030 -8.793 9.519 1.00 0.00 H new ATOM 0 HG3 GLN A 45 3.155 -9.992 8.588 1.00 0.00 H new ATOM 0 HE21 GLN A 45 5.550 -10.912 8.644 1.00 0.00 H new ATOM 0 HE22 GLN A 45 6.576 -10.428 7.290 1.00 0.00 H new ATOM 719 N GLN A 46 4.042 -5.206 7.376 1.00 0.00 N ATOM 720 CA GLN A 46 4.167 -3.958 6.574 1.00 0.00 C ATOM 721 C GLN A 46 5.195 -4.149 5.457 1.00 0.00 C ATOM 722 O GLN A 46 6.388 -4.082 5.678 1.00 0.00 O ATOM 723 CB GLN A 46 4.642 -2.900 7.569 1.00 0.00 C ATOM 724 CG GLN A 46 3.529 -1.875 7.797 1.00 0.00 C ATOM 725 CD GLN A 46 4.019 -0.799 8.767 1.00 0.00 C ATOM 726 OE1 GLN A 46 3.348 -0.479 9.727 1.00 0.00 O ATOM 727 NE2 GLN A 46 5.171 -0.223 8.554 1.00 0.00 N ATOM 0 H GLN A 46 4.860 -5.815 7.364 1.00 0.00 H new ATOM 0 HA GLN A 46 3.230 -3.676 6.095 1.00 0.00 H new ATOM 0 HB2 GLN A 46 4.916 -3.371 8.513 1.00 0.00 H new ATOM 0 HB3 GLN A 46 5.535 -2.404 7.189 1.00 0.00 H new ATOM 0 HG2 GLN A 46 3.238 -1.421 6.850 1.00 0.00 H new ATOM 0 HG3 GLN A 46 2.644 -2.367 8.200 1.00 0.00 H new ATOM 0 HE21 GLN A 46 5.734 -0.492 7.747 1.00 0.00 H new ATOM 0 HE22 GLN A 46 5.508 0.496 9.194 1.00 0.00 H new ATOM 736 N SER A 47 4.740 -4.392 4.261 1.00 0.00 N ATOM 737 CA SER A 47 5.687 -4.597 3.127 1.00 0.00 C ATOM 738 C SER A 47 5.679 -3.383 2.189 1.00 0.00 C ATOM 739 O SER A 47 4.857 -2.498 2.308 1.00 0.00 O ATOM 740 CB SER A 47 5.159 -5.833 2.404 1.00 0.00 C ATOM 741 OG SER A 47 6.220 -6.761 2.223 1.00 0.00 O ATOM 0 H SER A 47 3.752 -4.458 4.017 1.00 0.00 H new ATOM 0 HA SER A 47 6.716 -4.721 3.466 1.00 0.00 H new ATOM 0 HB2 SER A 47 4.355 -6.290 2.981 1.00 0.00 H new ATOM 0 HB3 SER A 47 4.738 -5.552 1.439 1.00 0.00 H new ATOM 0 HG SER A 47 5.883 -7.557 1.760 1.00 0.00 H new ATOM 747 N CYS A 48 6.592 -3.344 1.254 1.00 0.00 N ATOM 748 CA CYS A 48 6.648 -2.192 0.301 1.00 0.00 C ATOM 749 C CYS A 48 6.060 -2.624 -1.049 1.00 0.00 C ATOM 750 O CYS A 48 6.592 -3.488 -1.717 1.00 0.00 O ATOM 751 CB CYS A 48 8.141 -1.841 0.163 1.00 0.00 C ATOM 752 SG CYS A 48 8.906 -1.720 1.807 1.00 0.00 S ATOM 0 H CYS A 48 7.303 -4.061 1.108 1.00 0.00 H new ATOM 0 HA CYS A 48 6.075 -1.332 0.648 1.00 0.00 H new ATOM 0 HB2 CYS A 48 8.649 -2.603 -0.428 1.00 0.00 H new ATOM 0 HB3 CYS A 48 8.253 -0.897 -0.370 1.00 0.00 H new ATOM 0 HG CYS A 48 10.166 -1.426 1.679 1.00 0.00 H new ATOM 757 N GLY A 49 4.958 -2.043 -1.449 1.00 0.00 N ATOM 758 CA GLY A 49 4.336 -2.441 -2.742 1.00 0.00 C ATOM 759 C GLY A 49 5.031 -1.737 -3.900 1.00 0.00 C ATOM 760 O GLY A 49 5.439 -0.597 -3.800 1.00 0.00 O ATOM 0 H GLY A 49 4.465 -1.312 -0.936 1.00 0.00 H new ATOM 0 HA2 GLY A 49 4.405 -3.521 -2.870 1.00 0.00 H new ATOM 0 HA3 GLY A 49 3.276 -2.188 -2.737 1.00 0.00 H new ATOM 764 N ASP A 50 5.147 -2.407 -5.006 1.00 0.00 N ATOM 765 CA ASP A 50 5.794 -1.783 -6.191 1.00 0.00 C ATOM 766 C ASP A 50 4.715 -1.059 -7.017 1.00 0.00 C ATOM 767 O ASP A 50 3.719 -1.655 -7.376 1.00 0.00 O ATOM 768 CB ASP A 50 6.405 -2.958 -6.969 1.00 0.00 C ATOM 769 CG ASP A 50 6.807 -2.503 -8.376 1.00 0.00 C ATOM 770 OD1 ASP A 50 7.127 -1.335 -8.529 1.00 0.00 O ATOM 771 OD2 ASP A 50 6.786 -3.327 -9.274 1.00 0.00 O ATOM 0 H ASP A 50 4.821 -3.364 -5.143 1.00 0.00 H new ATOM 0 HA ASP A 50 6.556 -1.046 -5.937 1.00 0.00 H new ATOM 0 HB2 ASP A 50 7.277 -3.342 -6.439 1.00 0.00 H new ATOM 0 HB3 ASP A 50 5.686 -3.775 -7.034 1.00 0.00 H new ATOM 776 N PRO A 51 4.935 0.206 -7.281 1.00 0.00 N ATOM 777 CA PRO A 51 3.945 0.993 -8.058 1.00 0.00 C ATOM 778 C PRO A 51 3.897 0.509 -9.507 1.00 0.00 C ATOM 779 O PRO A 51 2.914 0.693 -10.198 1.00 0.00 O ATOM 780 CB PRO A 51 4.461 2.427 -7.955 1.00 0.00 C ATOM 781 CG PRO A 51 5.924 2.290 -7.684 1.00 0.00 C ATOM 782 CD PRO A 51 6.102 1.014 -6.902 1.00 0.00 C ATOM 0 HA PRO A 51 2.926 0.897 -7.684 1.00 0.00 H new ATOM 0 HB2 PRO A 51 4.280 2.979 -8.877 1.00 0.00 H new ATOM 0 HB3 PRO A 51 3.960 2.971 -7.154 1.00 0.00 H new ATOM 0 HG2 PRO A 51 6.489 2.255 -8.616 1.00 0.00 H new ATOM 0 HG3 PRO A 51 6.295 3.145 -7.119 1.00 0.00 H new ATOM 0 HD2 PRO A 51 7.036 0.514 -7.159 1.00 0.00 H new ATOM 0 HD3 PRO A 51 6.127 1.203 -5.829 1.00 0.00 H new ATOM 790 N LYS A 52 4.939 -0.126 -9.970 1.00 0.00 N ATOM 791 CA LYS A 52 4.929 -0.636 -11.369 1.00 0.00 C ATOM 792 C LYS A 52 3.947 -1.806 -11.477 1.00 0.00 C ATOM 793 O LYS A 52 3.432 -2.103 -12.536 1.00 0.00 O ATOM 794 CB LYS A 52 6.359 -1.106 -11.633 1.00 0.00 C ATOM 795 CG LYS A 52 7.125 -0.012 -12.379 1.00 0.00 C ATOM 796 CD LYS A 52 7.619 1.039 -11.383 1.00 0.00 C ATOM 797 CE LYS A 52 9.038 0.690 -10.930 1.00 0.00 C ATOM 798 NZ LYS A 52 9.384 1.724 -9.913 1.00 0.00 N ATOM 0 H LYS A 52 5.792 -0.313 -9.443 1.00 0.00 H new ATOM 0 HA LYS A 52 4.617 0.119 -12.090 1.00 0.00 H new ATOM 0 HB2 LYS A 52 6.857 -1.336 -10.691 1.00 0.00 H new ATOM 0 HB3 LYS A 52 6.349 -2.024 -12.221 1.00 0.00 H new ATOM 0 HG2 LYS A 52 7.970 -0.446 -12.914 1.00 0.00 H new ATOM 0 HG3 LYS A 52 6.480 0.454 -13.125 1.00 0.00 H new ATOM 0 HD2 LYS A 52 7.606 2.026 -11.845 1.00 0.00 H new ATOM 0 HD3 LYS A 52 6.952 1.081 -10.522 1.00 0.00 H new ATOM 0 HE2 LYS A 52 9.081 -0.312 -10.504 1.00 0.00 H new ATOM 0 HE3 LYS A 52 9.736 0.711 -11.767 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 10.345 1.551 -9.555 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 9.342 2.667 -10.349 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 8.707 1.676 -9.125 1.00 0.00 H new ATOM 812 N GLN A 53 3.680 -2.464 -10.381 1.00 0.00 N ATOM 813 CA GLN A 53 2.727 -3.608 -10.409 1.00 0.00 C ATOM 814 C GLN A 53 1.291 -3.085 -10.521 1.00 0.00 C ATOM 815 O GLN A 53 1.023 -1.926 -10.271 1.00 0.00 O ATOM 816 CB GLN A 53 2.938 -4.332 -9.080 1.00 0.00 C ATOM 817 CG GLN A 53 3.811 -5.568 -9.304 1.00 0.00 C ATOM 818 CD GLN A 53 3.046 -6.593 -10.142 1.00 0.00 C ATOM 819 OE1 GLN A 53 1.830 -6.589 -10.166 1.00 0.00 O ATOM 820 NE2 GLN A 53 3.708 -7.478 -10.834 1.00 0.00 N ATOM 0 H GLN A 53 4.082 -2.257 -9.467 1.00 0.00 H new ATOM 0 HA GLN A 53 2.893 -4.270 -11.259 1.00 0.00 H new ATOM 0 HB2 GLN A 53 3.413 -3.664 -8.361 1.00 0.00 H new ATOM 0 HB3 GLN A 53 1.977 -4.624 -8.657 1.00 0.00 H new ATOM 0 HG2 GLN A 53 4.734 -5.286 -9.810 1.00 0.00 H new ATOM 0 HG3 GLN A 53 4.093 -6.005 -8.346 1.00 0.00 H new ATOM 0 HE21 GLN A 53 4.728 -7.482 -10.814 1.00 0.00 H new ATOM 0 HE22 GLN A 53 3.206 -8.166 -11.395 1.00 0.00 H new ATOM 829 N GLU A 54 0.371 -3.922 -10.909 1.00 0.00 N ATOM 830 CA GLU A 54 -1.041 -3.461 -11.055 1.00 0.00 C ATOM 831 C GLU A 54 -1.840 -3.665 -9.764 1.00 0.00 C ATOM 832 O GLU A 54 -2.945 -3.176 -9.642 1.00 0.00 O ATOM 833 CB GLU A 54 -1.619 -4.319 -12.179 1.00 0.00 C ATOM 834 CG GLU A 54 -1.327 -3.654 -13.525 1.00 0.00 C ATOM 835 CD GLU A 54 -2.609 -3.019 -14.065 1.00 0.00 C ATOM 836 OE1 GLU A 54 -3.650 -3.640 -13.945 1.00 0.00 O ATOM 837 OE2 GLU A 54 -2.527 -1.920 -14.588 1.00 0.00 O ATOM 0 H GLU A 54 0.533 -4.904 -11.132 1.00 0.00 H new ATOM 0 HA GLU A 54 -1.090 -2.394 -11.273 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -1.182 -5.317 -12.151 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -2.694 -4.438 -12.045 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -0.553 -2.895 -13.408 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -0.947 -4.391 -14.233 1.00 0.00 H new ATOM 844 N TRP A 55 -1.314 -4.376 -8.797 1.00 0.00 N ATOM 845 CA TRP A 55 -2.096 -4.574 -7.547 1.00 0.00 C ATOM 846 C TRP A 55 -1.904 -3.382 -6.612 1.00 0.00 C ATOM 847 O TRP A 55 -2.842 -2.947 -5.976 1.00 0.00 O ATOM 848 CB TRP A 55 -1.611 -5.889 -6.943 1.00 0.00 C ATOM 849 CG TRP A 55 -0.200 -5.799 -6.471 1.00 0.00 C ATOM 850 CD1 TRP A 55 0.883 -6.185 -7.184 1.00 0.00 C ATOM 851 CD2 TRP A 55 0.300 -5.348 -5.180 1.00 0.00 C ATOM 852 NE1 TRP A 55 2.014 -5.999 -6.409 1.00 0.00 N ATOM 853 CE2 TRP A 55 1.705 -5.484 -5.173 1.00 0.00 C ATOM 854 CE3 TRP A 55 -0.321 -4.834 -4.026 1.00 0.00 C ATOM 855 CZ2 TRP A 55 2.468 -5.135 -4.070 1.00 0.00 C ATOM 856 CZ3 TRP A 55 0.448 -4.476 -2.907 1.00 0.00 C ATOM 857 CH2 TRP A 55 1.842 -4.628 -2.928 1.00 0.00 C ATOM 0 H TRP A 55 -0.395 -4.818 -8.820 1.00 0.00 H new ATOM 0 HA TRP A 55 -3.169 -4.632 -7.733 1.00 0.00 H new ATOM 0 HB2 TRP A 55 -2.256 -6.164 -6.108 1.00 0.00 H new ATOM 0 HB3 TRP A 55 -1.695 -6.682 -7.686 1.00 0.00 H new ATOM 0 HD1 TRP A 55 0.867 -6.574 -8.191 1.00 0.00 H new ATOM 0 HE1 TRP A 55 2.961 -6.217 -6.717 1.00 0.00 H new ATOM 0 HE3 TRP A 55 -1.394 -4.714 -4.001 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 3.541 -5.254 -4.093 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 -0.036 -4.082 -2.026 1.00 0.00 H new ATOM 0 HH2 TRP A 55 2.430 -4.354 -2.064 1.00 0.00 H new ATOM 868 N VAL A 56 -0.729 -2.799 -6.556 1.00 0.00 N ATOM 869 CA VAL A 56 -0.583 -1.594 -5.691 1.00 0.00 C ATOM 870 C VAL A 56 -1.491 -0.520 -6.289 1.00 0.00 C ATOM 871 O VAL A 56 -2.166 0.212 -5.594 1.00 0.00 O ATOM 872 CB VAL A 56 0.882 -1.149 -5.761 1.00 0.00 C ATOM 873 CG1 VAL A 56 1.051 0.098 -4.893 1.00 0.00 C ATOM 874 CG2 VAL A 56 1.799 -2.248 -5.222 1.00 0.00 C ATOM 0 H VAL A 56 0.109 -3.096 -7.056 1.00 0.00 H new ATOM 0 HA VAL A 56 -0.852 -1.783 -4.652 1.00 0.00 H new ATOM 0 HB VAL A 56 1.146 -0.942 -6.798 1.00 0.00 H new ATOM 0 HG11 VAL A 56 2.089 0.430 -4.931 1.00 0.00 H new ATOM 0 HG12 VAL A 56 0.403 0.891 -5.266 1.00 0.00 H new ATOM 0 HG13 VAL A 56 0.782 -0.136 -3.863 1.00 0.00 H new ATOM 0 HG21 VAL A 56 2.836 -1.917 -5.278 1.00 0.00 H new ATOM 0 HG22 VAL A 56 1.542 -2.460 -4.184 1.00 0.00 H new ATOM 0 HG23 VAL A 56 1.674 -3.152 -5.819 1.00 0.00 H new ATOM 884 N GLN A 57 -1.531 -0.467 -7.596 1.00 0.00 N ATOM 885 CA GLN A 57 -2.409 0.508 -8.296 1.00 0.00 C ATOM 886 C GLN A 57 -3.860 0.060 -8.145 1.00 0.00 C ATOM 887 O GLN A 57 -4.710 0.803 -7.697 1.00 0.00 O ATOM 888 CB GLN A 57 -1.976 0.435 -9.762 1.00 0.00 C ATOM 889 CG GLN A 57 -1.622 1.835 -10.260 1.00 0.00 C ATOM 890 CD GLN A 57 -1.261 1.767 -11.744 1.00 0.00 C ATOM 891 OE1 GLN A 57 -0.669 0.807 -12.192 1.00 0.00 O ATOM 892 NE2 GLN A 57 -1.595 2.754 -12.530 1.00 0.00 N ATOM 0 H GLN A 57 -0.984 -1.068 -8.213 1.00 0.00 H new ATOM 0 HA GLN A 57 -2.330 1.521 -7.901 1.00 0.00 H new ATOM 0 HB2 GLN A 57 -1.117 -0.227 -9.866 1.00 0.00 H new ATOM 0 HB3 GLN A 57 -2.778 0.014 -10.368 1.00 0.00 H new ATOM 0 HG2 GLN A 57 -2.464 2.511 -10.109 1.00 0.00 H new ATOM 0 HG3 GLN A 57 -0.785 2.236 -9.688 1.00 0.00 H new ATOM 0 HE21 GLN A 57 -2.093 3.561 -12.153 1.00 0.00 H new ATOM 0 HE22 GLN A 57 -1.358 2.719 -13.522 1.00 0.00 H new ATOM 901 N ARG A 58 -4.144 -1.167 -8.495 1.00 0.00 N ATOM 902 CA ARG A 58 -5.533 -1.682 -8.348 1.00 0.00 C ATOM 903 C ARG A 58 -5.976 -1.481 -6.902 1.00 0.00 C ATOM 904 O ARG A 58 -7.109 -1.144 -6.622 1.00 0.00 O ATOM 905 CB ARG A 58 -5.436 -3.169 -8.684 1.00 0.00 C ATOM 906 CG ARG A 58 -6.793 -3.837 -8.478 1.00 0.00 C ATOM 907 CD ARG A 58 -6.594 -5.226 -7.869 1.00 0.00 C ATOM 908 NE ARG A 58 -7.513 -6.113 -8.632 1.00 0.00 N ATOM 909 CZ ARG A 58 -7.029 -7.058 -9.390 1.00 0.00 C ATOM 910 NH1 ARG A 58 -6.573 -8.155 -8.853 1.00 0.00 N ATOM 911 NH2 ARG A 58 -6.997 -6.905 -10.687 1.00 0.00 N ATOM 0 H ARG A 58 -3.472 -1.833 -8.876 1.00 0.00 H new ATOM 0 HA ARG A 58 -6.254 -1.176 -8.990 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -5.111 -3.297 -9.716 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -4.686 -3.646 -8.052 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -7.414 -3.227 -7.822 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -7.318 -3.918 -9.430 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -5.559 -5.554 -7.963 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -6.834 -5.229 -6.806 1.00 0.00 H new ATOM 0 HE ARG A 58 -8.522 -5.982 -8.562 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -6.595 -8.274 -7.840 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -6.195 -8.894 -9.446 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -7.351 -6.046 -11.108 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -6.618 -7.645 -11.279 1.00 0.00 H new ATOM 925 N TYR A 59 -5.068 -1.661 -5.981 1.00 0.00 N ATOM 926 CA TYR A 59 -5.408 -1.458 -4.549 1.00 0.00 C ATOM 927 C TYR A 59 -5.659 0.028 -4.307 1.00 0.00 C ATOM 928 O TYR A 59 -6.688 0.425 -3.797 1.00 0.00 O ATOM 929 CB TYR A 59 -4.169 -1.909 -3.770 1.00 0.00 C ATOM 930 CG TYR A 59 -4.086 -3.422 -3.664 1.00 0.00 C ATOM 931 CD1 TYR A 59 -4.767 -4.254 -4.570 1.00 0.00 C ATOM 932 CD2 TYR A 59 -3.311 -3.994 -2.644 1.00 0.00 C ATOM 933 CE1 TYR A 59 -4.669 -5.646 -4.448 1.00 0.00 C ATOM 934 CE2 TYR A 59 -3.215 -5.385 -2.527 1.00 0.00 C ATOM 935 CZ TYR A 59 -3.895 -6.209 -3.428 1.00 0.00 C ATOM 936 OH TYR A 59 -3.808 -7.579 -3.312 1.00 0.00 O ATOM 0 H TYR A 59 -4.104 -1.941 -6.162 1.00 0.00 H new ATOM 0 HA TYR A 59 -6.298 -2.011 -4.247 1.00 0.00 H new ATOM 0 HB2 TYR A 59 -3.273 -1.530 -4.262 1.00 0.00 H new ATOM 0 HB3 TYR A 59 -4.191 -1.476 -2.770 1.00 0.00 H new ATOM 0 HD1 TYR A 59 -5.364 -3.821 -5.358 1.00 0.00 H new ATOM 0 HD2 TYR A 59 -2.786 -3.358 -1.946 1.00 0.00 H new ATOM 0 HE1 TYR A 59 -5.192 -6.286 -5.143 1.00 0.00 H new ATOM 0 HE2 TYR A 59 -2.616 -5.821 -1.741 1.00 0.00 H new ATOM 0 HH TYR A 59 -2.889 -7.830 -3.084 1.00 0.00 H new ATOM 946 N MET A 60 -4.717 0.855 -4.680 1.00 0.00 N ATOM 947 CA MET A 60 -4.881 2.325 -4.489 1.00 0.00 C ATOM 948 C MET A 60 -6.237 2.773 -5.037 1.00 0.00 C ATOM 949 O MET A 60 -6.856 3.689 -4.529 1.00 0.00 O ATOM 950 CB MET A 60 -3.751 2.962 -5.287 1.00 0.00 C ATOM 951 CG MET A 60 -2.912 3.847 -4.362 1.00 0.00 C ATOM 952 SD MET A 60 -1.270 4.054 -5.070 1.00 0.00 S ATOM 953 CE MET A 60 -0.773 2.342 -4.828 1.00 0.00 C ATOM 0 H MET A 60 -3.837 0.573 -5.111 1.00 0.00 H new ATOM 0 HA MET A 60 -4.845 2.611 -3.438 1.00 0.00 H new ATOM 0 HB2 MET A 60 -3.126 2.189 -5.734 1.00 0.00 H new ATOM 0 HB3 MET A 60 -4.158 3.556 -6.105 1.00 0.00 H new ATOM 0 HG2 MET A 60 -3.391 4.818 -4.235 1.00 0.00 H new ATOM 0 HG3 MET A 60 -2.840 3.395 -3.373 1.00 0.00 H new ATOM 0 HE1 MET A 60 0.073 2.302 -4.142 1.00 0.00 H new ATOM 0 HE2 MET A 60 -1.606 1.777 -4.410 1.00 0.00 H new ATOM 0 HE3 MET A 60 -0.484 1.908 -5.785 1.00 0.00 H new ATOM 963 N LYS A 61 -6.703 2.126 -6.071 1.00 0.00 N ATOM 964 CA LYS A 61 -8.021 2.497 -6.658 1.00 0.00 C ATOM 965 C LYS A 61 -9.118 2.362 -5.603 1.00 0.00 C ATOM 966 O LYS A 61 -9.906 3.263 -5.392 1.00 0.00 O ATOM 967 CB LYS A 61 -8.243 1.496 -7.793 1.00 0.00 C ATOM 968 CG LYS A 61 -8.727 2.236 -9.040 1.00 0.00 C ATOM 969 CD LYS A 61 -10.169 1.830 -9.348 1.00 0.00 C ATOM 970 CE LYS A 61 -11.131 2.805 -8.668 1.00 0.00 C ATOM 971 NZ LYS A 61 -11.452 3.816 -9.712 1.00 0.00 N ATOM 0 H LYS A 61 -6.225 1.354 -6.535 1.00 0.00 H new ATOM 0 HA LYS A 61 -8.043 3.527 -7.014 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -7.316 0.965 -8.010 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -8.977 0.748 -7.494 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -8.667 3.313 -8.883 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -8.083 2.001 -9.888 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -10.336 1.830 -10.425 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -10.355 0.815 -8.997 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -12.030 2.296 -8.321 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -10.672 3.270 -7.796 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -12.109 4.522 -9.322 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -10.578 4.289 -10.018 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -11.894 3.345 -10.527 1.00 0.00 H new ATOM 985 N ASN A 62 -9.172 1.245 -4.930 1.00 0.00 N ATOM 986 CA ASN A 62 -10.214 1.058 -3.883 1.00 0.00 C ATOM 987 C ASN A 62 -9.909 1.960 -2.686 1.00 0.00 C ATOM 988 O ASN A 62 -10.787 2.587 -2.127 1.00 0.00 O ATOM 989 CB ASN A 62 -10.118 -0.415 -3.486 1.00 0.00 C ATOM 990 CG ASN A 62 -11.093 -0.699 -2.344 1.00 0.00 C ATOM 991 OD1 ASN A 62 -11.819 0.176 -1.917 1.00 0.00 O ATOM 992 ND2 ASN A 62 -11.140 -1.895 -1.826 1.00 0.00 N ATOM 0 H ASN A 62 -8.540 0.455 -5.060 1.00 0.00 H new ATOM 0 HA ASN A 62 -11.213 1.316 -4.235 1.00 0.00 H new ATOM 0 HB2 ASN A 62 -10.349 -1.049 -4.342 1.00 0.00 H new ATOM 0 HB3 ASN A 62 -9.100 -0.654 -3.178 1.00 0.00 H new ATOM 0 HD21 ASN A 62 -11.786 -2.095 -1.063 1.00 0.00 H new ATOM 0 HD22 ASN A 62 -10.531 -2.630 -2.184 1.00 0.00 H new