USER MOD reduce.3.24.130724 H: found=0, std=0, add=368, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 369 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 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= 0.433 K(o=0.43,f=-0.36) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 176:sc= 0.916 (180deg=0.905) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 171:sc= 0.992 (180deg=0.947) USER MOD Single : A 35 ASN : amide:sc= -0.157 K(o=-0.16,f=-1.2!) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot -170:sc= 0.46 USER MOD Single : A 44 THR OG1 : rot 81:sc= 1.01 USER MOD Single : A 45 TYR OH : rot -178:sc= 0.85 USER MOD Single : A 46 LYS NZ :NH3+ 154:sc= 1.1 (180deg=0.538) USER MOD Single : A 50 LYS NZ :NH3+ 177:sc= 0.867 (180deg=0.861) USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 145 N LEU A 9 0.732 12.290 2.328 1.00 0.00 N ATOM 146 CA LEU A 9 1.697 11.466 1.609 1.00 0.00 C ATOM 147 C LEU A 9 2.565 10.666 2.571 1.00 0.00 C ATOM 148 O LEU A 9 2.802 9.476 2.366 1.00 0.00 O ATOM 149 CB LEU A 9 2.571 12.344 0.704 1.00 0.00 C ATOM 150 CG LEU A 9 3.268 11.605 -0.447 1.00 0.00 C ATOM 151 CD1 LEU A 9 3.880 12.608 -1.415 1.00 0.00 C ATOM 152 CD2 LEU A 9 4.334 10.678 0.117 1.00 0.00 C ATOM 0 HA LEU A 9 1.144 10.759 0.991 1.00 0.00 H new ATOM 0 HB2 LEU A 9 1.951 13.135 0.284 1.00 0.00 H new ATOM 0 HB3 LEU A 9 3.331 12.827 1.318 1.00 0.00 H new ATOM 0 HG LEU A 9 2.538 11.007 -0.993 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.372 12.075 -2.228 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.096 13.246 -1.822 1.00 0.00 H new ATOM 0 HD13 LEU A 9 4.611 13.222 -0.889 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.829 10.153 -0.700 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.069 11.263 0.671 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.869 9.953 0.785 1.00 0.00 H new ATOM 164 N LYS A 10 3.037 11.327 3.623 1.00 0.00 N ATOM 165 CA LYS A 10 3.879 10.679 4.621 1.00 0.00 C ATOM 166 C LYS A 10 3.190 9.457 5.212 1.00 0.00 C ATOM 167 O LYS A 10 3.774 8.374 5.277 1.00 0.00 O ATOM 168 CB LYS A 10 4.249 11.663 5.731 1.00 0.00 C ATOM 169 CG LYS A 10 5.153 11.083 6.811 1.00 0.00 C ATOM 170 CD LYS A 10 5.519 12.133 7.849 1.00 0.00 C ATOM 171 CE LYS A 10 6.383 11.542 8.954 1.00 0.00 C ATOM 172 NZ LYS A 10 6.725 12.552 9.992 1.00 0.00 N ATOM 0 H LYS A 10 2.850 12.313 3.806 1.00 0.00 H new ATOM 0 HA LYS A 10 4.791 10.349 4.124 1.00 0.00 H new ATOM 0 HB2 LYS A 10 4.744 12.526 5.285 1.00 0.00 H new ATOM 0 HB3 LYS A 10 3.333 12.027 6.197 1.00 0.00 H new ATOM 0 HG2 LYS A 10 4.651 10.247 7.298 1.00 0.00 H new ATOM 0 HG3 LYS A 10 6.061 10.688 6.355 1.00 0.00 H new ATOM 0 HD2 LYS A 10 6.052 12.953 7.367 1.00 0.00 H new ATOM 0 HD3 LYS A 10 4.610 12.553 8.280 1.00 0.00 H new ATOM 0 HE2 LYS A 10 5.857 10.708 9.419 1.00 0.00 H new ATOM 0 HE3 LYS A 10 7.300 11.140 8.522 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 7.314 12.110 10.726 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 7.249 13.336 9.554 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 5.851 12.917 10.422 1.00 0.00 H new ATOM 186 N GLN A 11 1.946 9.633 5.643 1.00 0.00 N ATOM 187 CA GLN A 11 1.179 8.547 6.241 1.00 0.00 C ATOM 188 C GLN A 11 0.787 7.511 5.196 1.00 0.00 C ATOM 189 O GLN A 11 0.960 6.311 5.403 1.00 0.00 O ATOM 190 CB GLN A 11 -0.078 9.093 6.925 1.00 0.00 C ATOM 191 CG GLN A 11 -0.850 8.056 7.723 1.00 0.00 C ATOM 192 CD GLN A 11 -0.059 7.528 8.905 1.00 0.00 C ATOM 193 OE1 GLN A 11 0.599 8.290 9.620 1.00 0.00 O ATOM 194 NE2 GLN A 11 -0.114 6.218 9.115 1.00 0.00 N ATOM 0 H GLN A 11 1.446 10.520 5.589 1.00 0.00 H new ATOM 0 HA GLN A 11 1.812 8.064 6.986 1.00 0.00 H new ATOM 0 HB2 GLN A 11 0.208 9.908 7.590 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -0.737 9.516 6.167 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -1.781 8.496 8.080 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -1.119 7.226 7.070 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -0.671 5.626 8.499 1.00 0.00 H new ATOM 0 HE22 GLN A 11 0.400 5.804 9.892 1.00 0.00 H new ATOM 203 N ALA A 12 0.256 7.981 4.072 1.00 0.00 N ATOM 204 CA ALA A 12 -0.199 7.094 3.009 1.00 0.00 C ATOM 205 C ALA A 12 0.930 6.193 2.522 1.00 0.00 C ATOM 206 O ALA A 12 0.709 5.031 2.186 1.00 0.00 O ATOM 207 CB ALA A 12 -0.773 7.902 1.854 1.00 0.00 C ATOM 0 H ALA A 12 0.130 8.974 3.874 1.00 0.00 H new ATOM 0 HA ALA A 12 -0.985 6.456 3.415 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -1.108 7.225 1.068 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -1.617 8.494 2.208 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -0.005 8.566 1.458 1.00 0.00 H new ATOM 213 N LYS A 13 2.141 6.739 2.486 1.00 0.00 N ATOM 214 CA LYS A 13 3.316 5.970 2.093 1.00 0.00 C ATOM 215 C LYS A 13 3.550 4.800 3.039 1.00 0.00 C ATOM 216 O LYS A 13 3.716 3.661 2.604 1.00 0.00 O ATOM 217 CB LYS A 13 4.554 6.868 2.050 1.00 0.00 C ATOM 218 CG LYS A 13 5.833 6.156 1.631 1.00 0.00 C ATOM 219 CD LYS A 13 7.006 7.120 1.563 1.00 0.00 C ATOM 220 CE LYS A 13 8.292 6.405 1.173 1.00 0.00 C ATOM 221 NZ LYS A 13 9.455 7.331 1.136 1.00 0.00 N ATOM 0 H LYS A 13 2.334 7.712 2.724 1.00 0.00 H new ATOM 0 HA LYS A 13 3.134 5.570 1.095 1.00 0.00 H new ATOM 0 HB2 LYS A 13 4.368 7.690 1.359 1.00 0.00 H new ATOM 0 HB3 LYS A 13 4.704 7.307 3.036 1.00 0.00 H new ATOM 0 HG2 LYS A 13 6.056 5.358 2.339 1.00 0.00 H new ATOM 0 HG3 LYS A 13 5.688 5.687 0.658 1.00 0.00 H new ATOM 0 HD2 LYS A 13 6.791 7.906 0.839 1.00 0.00 H new ATOM 0 HD3 LYS A 13 7.137 7.605 2.530 1.00 0.00 H new ATOM 0 HE2 LYS A 13 8.490 5.602 1.883 1.00 0.00 H new ATOM 0 HE3 LYS A 13 8.167 5.941 0.195 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 10.310 6.804 0.866 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 9.278 8.083 0.440 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 9.592 7.755 2.076 1.00 0.00 H new ATOM 235 N GLU A 14 3.561 5.088 4.337 1.00 0.00 N ATOM 236 CA GLU A 14 3.744 4.054 5.350 1.00 0.00 C ATOM 237 C GLU A 14 2.576 3.077 5.354 1.00 0.00 C ATOM 238 O GLU A 14 2.753 1.884 5.607 1.00 0.00 O ATOM 239 CB GLU A 14 3.908 4.684 6.734 1.00 0.00 C ATOM 240 CG GLU A 14 5.218 5.432 6.933 1.00 0.00 C ATOM 241 CD GLU A 14 5.277 6.081 8.288 1.00 0.00 C ATOM 242 OE1 GLU A 14 4.309 6.001 9.006 1.00 0.00 O ATOM 243 OE2 GLU A 14 6.325 6.560 8.651 1.00 0.00 O ATOM 0 H GLU A 14 3.445 6.029 4.712 1.00 0.00 H new ATOM 0 HA GLU A 14 4.650 3.501 5.104 1.00 0.00 H new ATOM 0 HB2 GLU A 14 3.081 5.372 6.907 1.00 0.00 H new ATOM 0 HB3 GLU A 14 3.833 3.900 7.488 1.00 0.00 H new ATOM 0 HG2 GLU A 14 6.054 4.741 6.822 1.00 0.00 H new ATOM 0 HG3 GLU A 14 5.327 6.191 6.159 1.00 0.00 H new ATOM 250 N GLU A 15 1.381 3.586 5.075 1.00 0.00 N ATOM 251 CA GLU A 15 0.184 2.756 5.030 1.00 0.00 C ATOM 252 C GLU A 15 0.274 1.718 3.919 1.00 0.00 C ATOM 253 O GLU A 15 -0.103 0.561 4.105 1.00 0.00 O ATOM 254 CB GLU A 15 -1.062 3.623 4.842 1.00 0.00 C ATOM 255 CG GLU A 15 -1.466 4.421 6.073 1.00 0.00 C ATOM 256 CD GLU A 15 -1.786 3.515 7.230 1.00 0.00 C ATOM 257 OE1 GLU A 15 -2.517 2.573 7.038 1.00 0.00 O ATOM 258 OE2 GLU A 15 -1.211 3.698 8.277 1.00 0.00 O ATOM 0 H GLU A 15 1.216 4.573 4.876 1.00 0.00 H new ATOM 0 HA GLU A 15 0.108 2.229 5.981 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.887 4.314 4.017 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -1.894 2.983 4.550 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.659 5.098 6.351 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -2.334 5.038 5.840 1.00 0.00 H new ATOM 265 N ALA A 16 0.774 2.140 2.762 1.00 0.00 N ATOM 266 CA ALA A 16 1.008 1.225 1.651 1.00 0.00 C ATOM 267 C ALA A 16 2.105 0.224 1.982 1.00 0.00 C ATOM 268 O ALA A 16 2.001 -0.959 1.655 1.00 0.00 O ATOM 269 CB ALA A 16 1.357 2.002 0.390 1.00 0.00 C ATOM 0 H ALA A 16 1.025 3.110 2.570 1.00 0.00 H new ATOM 0 HA ALA A 16 0.089 0.666 1.476 1.00 0.00 H new ATOM 0 HB1 ALA A 16 1.529 1.306 -0.431 1.00 0.00 H new ATOM 0 HB2 ALA A 16 0.534 2.669 0.134 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.259 2.589 0.562 1.00 0.00 H new ATOM 275 N ILE A 17 3.161 0.703 2.633 1.00 0.00 N ATOM 276 CA ILE A 17 4.290 -0.146 2.992 1.00 0.00 C ATOM 277 C ILE A 17 3.865 -1.251 3.950 1.00 0.00 C ATOM 278 O ILE A 17 4.385 -2.365 3.897 1.00 0.00 O ATOM 279 CB ILE A 17 5.427 0.670 3.634 1.00 0.00 C ATOM 280 CG1 ILE A 17 6.090 1.576 2.592 1.00 0.00 C ATOM 281 CG2 ILE A 17 6.453 -0.256 4.268 1.00 0.00 C ATOM 282 CD1 ILE A 17 6.988 2.636 3.188 1.00 0.00 C ATOM 0 H ILE A 17 3.257 1.676 2.923 1.00 0.00 H new ATOM 0 HA ILE A 17 4.655 -0.593 2.067 1.00 0.00 H new ATOM 0 HB ILE A 17 5.003 1.299 4.416 1.00 0.00 H new ATOM 0 HG12 ILE A 17 6.675 0.960 1.908 1.00 0.00 H new ATOM 0 HG13 ILE A 17 5.314 2.061 2.000 1.00 0.00 H new ATOM 0 HG21 ILE A 17 7.250 0.337 4.717 1.00 0.00 H new ATOM 0 HG22 ILE A 17 5.972 -0.860 5.038 1.00 0.00 H new ATOM 0 HG23 ILE A 17 6.874 -0.910 3.504 1.00 0.00 H new ATOM 0 HD11 ILE A 17 7.421 3.237 2.389 1.00 0.00 H new ATOM 0 HD12 ILE A 17 6.405 3.277 3.849 1.00 0.00 H new ATOM 0 HD13 ILE A 17 7.786 2.159 3.756 1.00 0.00 H new ATOM 294 N LYS A 18 2.919 -0.935 4.828 1.00 0.00 N ATOM 295 CA LYS A 18 2.340 -1.931 5.722 1.00 0.00 C ATOM 296 C LYS A 18 1.731 -3.086 4.939 1.00 0.00 C ATOM 297 O LYS A 18 1.832 -4.244 5.343 1.00 0.00 O ATOM 298 CB LYS A 18 1.284 -1.291 6.624 1.00 0.00 C ATOM 299 CG LYS A 18 1.849 -0.386 7.710 1.00 0.00 C ATOM 300 CD LYS A 18 0.739 0.299 8.492 1.00 0.00 C ATOM 301 CE LYS A 18 1.301 1.291 9.502 1.00 0.00 C ATOM 302 NZ LYS A 18 0.225 2.051 10.194 1.00 0.00 N ATOM 0 H LYS A 18 2.537 0.004 4.940 1.00 0.00 H new ATOM 0 HA LYS A 18 3.142 -2.328 6.344 1.00 0.00 H new ATOM 0 HB2 LYS A 18 0.598 -0.712 6.006 1.00 0.00 H new ATOM 0 HB3 LYS A 18 0.699 -2.081 7.095 1.00 0.00 H new ATOM 0 HG2 LYS A 18 2.467 -0.972 8.390 1.00 0.00 H new ATOM 0 HG3 LYS A 18 2.496 0.366 7.259 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.073 0.818 7.803 1.00 0.00 H new ATOM 0 HD3 LYS A 18 0.141 -0.451 9.010 1.00 0.00 H new ATOM 0 HE2 LYS A 18 1.900 0.757 10.240 1.00 0.00 H new ATOM 0 HE3 LYS A 18 1.968 1.988 8.994 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 0.646 2.666 10.920 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -0.288 2.634 9.502 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -0.435 1.386 10.644 1.00 0.00 H new ATOM 316 N GLU A 19 1.097 -2.765 3.816 1.00 0.00 N ATOM 317 CA GLU A 19 0.483 -3.777 2.965 1.00 0.00 C ATOM 318 C GLU A 19 1.515 -4.436 2.061 1.00 0.00 C ATOM 319 O GLU A 19 1.382 -5.605 1.698 1.00 0.00 O ATOM 320 CB GLU A 19 -0.638 -3.162 2.125 1.00 0.00 C ATOM 321 CG GLU A 19 -1.855 -2.721 2.926 1.00 0.00 C ATOM 322 CD GLU A 19 -2.453 -3.869 3.690 1.00 0.00 C ATOM 323 OE1 GLU A 19 -2.763 -4.865 3.083 1.00 0.00 O ATOM 324 OE2 GLU A 19 -2.495 -3.796 4.896 1.00 0.00 O ATOM 0 H GLU A 19 0.995 -1.810 3.474 1.00 0.00 H new ATOM 0 HA GLU A 19 0.059 -4.545 3.612 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.241 -2.301 1.586 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -0.955 -3.888 1.376 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -1.569 -1.930 3.619 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -2.603 -2.301 2.253 1.00 0.00 H new ATOM 331 N LEU A 20 2.546 -3.679 1.698 1.00 0.00 N ATOM 332 CA LEU A 20 3.603 -4.188 0.833 1.00 0.00 C ATOM 333 C LEU A 20 4.390 -5.298 1.518 1.00 0.00 C ATOM 334 O LEU A 20 4.735 -6.302 0.896 1.00 0.00 O ATOM 335 CB LEU A 20 4.542 -3.048 0.416 1.00 0.00 C ATOM 336 CG LEU A 20 3.962 -2.068 -0.611 1.00 0.00 C ATOM 337 CD1 LEU A 20 4.864 -0.846 -0.735 1.00 0.00 C ATOM 338 CD2 LEU A 20 3.813 -2.767 -1.954 1.00 0.00 C ATOM 0 H LEU A 20 2.671 -2.710 1.990 1.00 0.00 H new ATOM 0 HA LEU A 20 3.137 -4.608 -0.058 1.00 0.00 H new ATOM 0 HB2 LEU A 20 4.827 -2.489 1.307 1.00 0.00 H new ATOM 0 HB3 LEU A 20 5.454 -3.481 0.006 1.00 0.00 H new ATOM 0 HG LEU A 20 2.979 -1.734 -0.279 1.00 0.00 H new ATOM 0 HD11 LEU A 20 4.444 -0.156 -1.467 1.00 0.00 H new ATOM 0 HD12 LEU A 20 4.938 -0.349 0.232 1.00 0.00 H new ATOM 0 HD13 LEU A 20 5.857 -1.158 -1.059 1.00 0.00 H new ATOM 0 HD21 LEU A 20 3.401 -2.070 -2.683 1.00 0.00 H new ATOM 0 HD22 LEU A 20 4.789 -3.113 -2.294 1.00 0.00 H new ATOM 0 HD23 LEU A 20 3.142 -3.620 -1.848 1.00 0.00 H new ATOM 350 N VAL A 21 4.670 -5.111 2.805 1.00 0.00 N ATOM 351 CA VAL A 21 5.421 -6.093 3.576 1.00 0.00 C ATOM 352 C VAL A 21 4.553 -7.291 3.938 1.00 0.00 C ATOM 353 O VAL A 21 5.048 -8.406 4.089 1.00 0.00 O ATOM 354 CB VAL A 21 5.998 -5.479 4.864 1.00 0.00 C ATOM 355 CG1 VAL A 21 4.896 -5.262 5.890 1.00 0.00 C ATOM 356 CG2 VAL A 21 7.089 -6.371 5.438 1.00 0.00 C ATOM 0 H VAL A 21 4.387 -4.287 3.335 1.00 0.00 H new ATOM 0 HA VAL A 21 6.245 -6.425 2.944 1.00 0.00 H new ATOM 0 HB VAL A 21 6.437 -4.512 4.617 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.321 -4.827 6.795 1.00 0.00 H new ATOM 0 HG12 VAL A 21 4.146 -4.586 5.481 1.00 0.00 H new ATOM 0 HG13 VAL A 21 4.430 -6.217 6.131 1.00 0.00 H new ATOM 0 HG21 VAL A 21 7.485 -5.921 6.348 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.673 -7.352 5.669 1.00 0.00 H new ATOM 0 HG23 VAL A 21 7.891 -6.480 4.708 1.00 0.00 H new ATOM 366 N ASP A 22 3.253 -7.050 4.080 1.00 0.00 N ATOM 367 CA ASP A 22 2.299 -8.122 4.339 1.00 0.00 C ATOM 368 C ASP A 22 2.084 -8.978 3.098 1.00 0.00 C ATOM 369 O ASP A 22 1.881 -10.189 3.196 1.00 0.00 O ATOM 370 CB ASP A 22 0.965 -7.548 4.820 1.00 0.00 C ATOM 371 CG ASP A 22 0.976 -7.051 6.259 1.00 0.00 C ATOM 372 OD1 ASP A 22 1.915 -7.342 6.960 1.00 0.00 O ATOM 373 OD2 ASP A 22 0.130 -6.259 6.599 1.00 0.00 O ATOM 0 H ASP A 22 2.836 -6.121 4.020 1.00 0.00 H new ATOM 0 HA ASP A 22 2.714 -8.756 5.123 1.00 0.00 H new ATOM 0 HB2 ASP A 22 0.681 -6.724 4.166 1.00 0.00 H new ATOM 0 HB3 ASP A 22 0.196 -8.314 4.719 1.00 0.00 H new ATOM 378 N ALA A 23 2.128 -8.344 1.932 1.00 0.00 N ATOM 379 CA ALA A 23 2.005 -9.056 0.666 1.00 0.00 C ATOM 380 C ALA A 23 3.169 -10.017 0.458 1.00 0.00 C ATOM 381 O ALA A 23 2.996 -11.111 -0.077 1.00 0.00 O ATOM 382 CB ALA A 23 1.913 -8.072 -0.490 1.00 0.00 C ATOM 0 H ALA A 23 2.248 -7.336 1.837 1.00 0.00 H new ATOM 0 HA ALA A 23 1.088 -9.644 0.699 1.00 0.00 H new ATOM 0 HB1 ALA A 23 1.822 -8.620 -1.428 1.00 0.00 H new ATOM 0 HB2 ALA A 23 1.040 -7.434 -0.356 1.00 0.00 H new ATOM 0 HB3 ALA A 23 2.812 -7.456 -0.516 1.00 0.00 H new ATOM 388 N GLY A 24 4.357 -9.600 0.883 1.00 0.00 N ATOM 389 CA GLY A 24 5.545 -10.438 0.786 1.00 0.00 C ATOM 390 C GLY A 24 6.198 -10.311 -0.584 1.00 0.00 C ATOM 391 O GLY A 24 7.103 -11.073 -0.923 1.00 0.00 O ATOM 0 H GLY A 24 4.522 -8.684 1.299 1.00 0.00 H new ATOM 0 HA2 GLY A 24 6.258 -10.153 1.560 1.00 0.00 H new ATOM 0 HA3 GLY A 24 5.275 -11.478 0.968 1.00 0.00 H new ATOM 395 N ILE A 25 5.736 -9.343 -1.367 1.00 0.00 N ATOM 396 CA ILE A 25 6.259 -9.129 -2.710 1.00 0.00 C ATOM 397 C ILE A 25 7.351 -8.066 -2.713 1.00 0.00 C ATOM 398 O ILE A 25 7.063 -6.869 -2.712 1.00 0.00 O ATOM 399 CB ILE A 25 5.148 -8.713 -3.690 1.00 0.00 C ATOM 400 CG1 ILE A 25 4.046 -9.776 -3.731 1.00 0.00 C ATOM 401 CG2 ILE A 25 5.722 -8.485 -5.080 1.00 0.00 C ATOM 402 CD1 ILE A 25 2.816 -9.350 -4.500 1.00 0.00 C ATOM 0 H ILE A 25 4.999 -8.693 -1.094 1.00 0.00 H new ATOM 0 HA ILE A 25 6.681 -10.079 -3.037 1.00 0.00 H new ATOM 0 HB ILE A 25 4.711 -7.777 -3.341 1.00 0.00 H new ATOM 0 HG12 ILE A 25 4.447 -10.685 -4.180 1.00 0.00 H new ATOM 0 HG13 ILE A 25 3.757 -10.026 -2.710 1.00 0.00 H new ATOM 0 HG21 ILE A 25 4.922 -8.192 -5.760 1.00 0.00 H new ATOM 0 HG22 ILE A 25 6.472 -7.695 -5.039 1.00 0.00 H new ATOM 0 HG23 ILE A 25 6.184 -9.405 -5.438 1.00 0.00 H new ATOM 0 HD11 ILE A 25 2.081 -10.154 -4.485 1.00 0.00 H new ATOM 0 HD12 ILE A 25 2.389 -8.459 -4.039 1.00 0.00 H new ATOM 0 HD13 ILE A 25 3.090 -9.129 -5.531 1.00 0.00 H new ATOM 414 N ALA A 26 8.603 -8.510 -2.716 1.00 0.00 N ATOM 415 CA ALA A 26 9.736 -7.605 -2.567 1.00 0.00 C ATOM 416 C ALA A 26 9.839 -6.650 -3.749 1.00 0.00 C ATOM 417 O ALA A 26 10.232 -5.493 -3.593 1.00 0.00 O ATOM 418 CB ALA A 26 11.028 -8.395 -2.406 1.00 0.00 C ATOM 0 H ALA A 26 8.859 -9.492 -2.820 1.00 0.00 H new ATOM 0 HA ALA A 26 9.575 -7.009 -1.669 1.00 0.00 H new ATOM 0 HB1 ALA A 26 11.865 -7.705 -2.296 1.00 0.00 H new ATOM 0 HB2 ALA A 26 10.960 -9.027 -1.521 1.00 0.00 H new ATOM 0 HB3 ALA A 26 11.185 -9.019 -3.286 1.00 0.00 H new ATOM 424 N GLU A 27 9.483 -7.141 -4.932 1.00 0.00 N ATOM 425 CA GLU A 27 9.520 -6.327 -6.140 1.00 0.00 C ATOM 426 C GLU A 27 8.737 -5.033 -5.958 1.00 0.00 C ATOM 427 O GLU A 27 9.259 -3.942 -6.189 1.00 0.00 O ATOM 428 CB GLU A 27 8.966 -7.112 -7.331 1.00 0.00 C ATOM 429 CG GLU A 27 8.956 -6.339 -8.644 1.00 0.00 C ATOM 430 CD GLU A 27 8.394 -7.171 -9.763 1.00 0.00 C ATOM 431 OE1 GLU A 27 8.061 -8.308 -9.524 1.00 0.00 O ATOM 432 OE2 GLU A 27 8.193 -6.640 -10.829 1.00 0.00 O ATOM 0 H GLU A 27 9.166 -8.099 -5.079 1.00 0.00 H new ATOM 0 HA GLU A 27 10.561 -6.070 -6.337 1.00 0.00 H new ATOM 0 HB2 GLU A 27 9.558 -8.018 -7.461 1.00 0.00 H new ATOM 0 HB3 GLU A 27 7.948 -7.427 -7.101 1.00 0.00 H new ATOM 0 HG2 GLU A 27 8.363 -5.431 -8.530 1.00 0.00 H new ATOM 0 HG3 GLU A 27 9.971 -6.028 -8.893 1.00 0.00 H new ATOM 439 N LYS A 28 7.483 -5.160 -5.541 1.00 0.00 N ATOM 440 CA LYS A 28 6.591 -4.011 -5.432 1.00 0.00 C ATOM 441 C LYS A 28 6.865 -3.220 -4.160 1.00 0.00 C ATOM 442 O LYS A 28 6.577 -2.026 -4.086 1.00 0.00 O ATOM 443 CB LYS A 28 5.129 -4.463 -5.467 1.00 0.00 C ATOM 444 CG LYS A 28 4.725 -5.189 -6.742 1.00 0.00 C ATOM 445 CD LYS A 28 4.801 -4.269 -7.951 1.00 0.00 C ATOM 446 CE LYS A 28 4.373 -4.986 -9.222 1.00 0.00 C ATOM 447 NZ LYS A 28 4.419 -4.091 -10.410 1.00 0.00 N ATOM 0 H LYS A 28 7.060 -6.048 -5.272 1.00 0.00 H new ATOM 0 HA LYS A 28 6.780 -3.359 -6.285 1.00 0.00 H new ATOM 0 HB2 LYS A 28 4.944 -5.118 -4.616 1.00 0.00 H new ATOM 0 HB3 LYS A 28 4.489 -3.590 -5.342 1.00 0.00 H new ATOM 0 HG2 LYS A 28 5.377 -6.049 -6.895 1.00 0.00 H new ATOM 0 HG3 LYS A 28 3.710 -5.573 -6.638 1.00 0.00 H new ATOM 0 HD2 LYS A 28 4.163 -3.400 -7.789 1.00 0.00 H new ATOM 0 HD3 LYS A 28 5.820 -3.900 -8.065 1.00 0.00 H new ATOM 0 HE2 LYS A 28 5.023 -5.845 -9.390 1.00 0.00 H new ATOM 0 HE3 LYS A 28 3.361 -5.371 -9.098 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 4.120 -4.619 -11.254 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 3.780 -3.284 -10.262 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 5.390 -3.743 -10.545 1.00 0.00 H new ATOM 461 N TYR A 29 7.423 -3.893 -3.159 1.00 0.00 N ATOM 462 CA TYR A 29 7.804 -3.237 -1.913 1.00 0.00 C ATOM 463 C TYR A 29 8.697 -2.031 -2.177 1.00 0.00 C ATOM 464 O TYR A 29 8.610 -1.020 -1.480 1.00 0.00 O ATOM 465 CB TYR A 29 8.516 -4.225 -0.986 1.00 0.00 C ATOM 466 CG TYR A 29 8.816 -3.667 0.388 1.00 0.00 C ATOM 467 CD1 TYR A 29 7.881 -3.747 1.410 1.00 0.00 C ATOM 468 CD2 TYR A 29 10.035 -3.064 0.660 1.00 0.00 C ATOM 469 CE1 TYR A 29 8.150 -3.240 2.665 1.00 0.00 C ATOM 470 CE2 TYR A 29 10.315 -2.552 1.912 1.00 0.00 C ATOM 471 CZ TYR A 29 9.369 -2.642 2.913 1.00 0.00 C ATOM 472 OH TYR A 29 9.644 -2.136 4.164 1.00 0.00 O ATOM 0 H TYR A 29 7.622 -4.893 -3.186 1.00 0.00 H new ATOM 0 HA TYR A 29 6.893 -2.887 -1.427 1.00 0.00 H new ATOM 0 HB2 TYR A 29 7.899 -5.117 -0.879 1.00 0.00 H new ATOM 0 HB3 TYR A 29 9.450 -4.538 -1.453 1.00 0.00 H new ATOM 0 HD1 TYR A 29 6.926 -4.214 1.220 1.00 0.00 H new ATOM 0 HD2 TYR A 29 10.778 -2.994 -0.121 1.00 0.00 H new ATOM 0 HE1 TYR A 29 7.411 -3.311 3.449 1.00 0.00 H new ATOM 0 HE2 TYR A 29 11.269 -2.084 2.107 1.00 0.00 H new ATOM 0 HH TYR A 29 10.545 -1.750 4.170 1.00 0.00 H new ATOM 482 N PHE A 30 9.554 -2.144 -3.186 1.00 0.00 N ATOM 483 CA PHE A 30 10.463 -1.062 -3.545 1.00 0.00 C ATOM 484 C PHE A 30 10.020 -0.372 -4.828 1.00 0.00 C ATOM 485 O PHE A 30 10.222 0.829 -5.000 1.00 0.00 O ATOM 486 CB PHE A 30 11.890 -1.593 -3.697 1.00 0.00 C ATOM 487 CG PHE A 30 12.465 -2.163 -2.433 1.00 0.00 C ATOM 488 CD1 PHE A 30 12.860 -1.331 -1.396 1.00 0.00 C ATOM 489 CD2 PHE A 30 12.609 -3.533 -2.275 1.00 0.00 C ATOM 490 CE1 PHE A 30 13.389 -1.854 -0.232 1.00 0.00 C ATOM 491 CE2 PHE A 30 13.137 -4.060 -1.111 1.00 0.00 C ATOM 492 CZ PHE A 30 13.527 -3.220 -0.090 1.00 0.00 C ATOM 0 H PHE A 30 9.638 -2.976 -3.771 1.00 0.00 H new ATOM 0 HA PHE A 30 10.442 -0.327 -2.741 1.00 0.00 H new ATOM 0 HB2 PHE A 30 11.900 -2.363 -4.469 1.00 0.00 H new ATOM 0 HB3 PHE A 30 12.533 -0.784 -4.045 1.00 0.00 H new ATOM 0 HD1 PHE A 30 12.753 -0.261 -1.500 1.00 0.00 H new ATOM 0 HD2 PHE A 30 12.305 -4.197 -3.071 1.00 0.00 H new ATOM 0 HE1 PHE A 30 13.694 -1.194 0.567 1.00 0.00 H new ATOM 0 HE2 PHE A 30 13.244 -5.129 -1.002 1.00 0.00 H new ATOM 0 HZ PHE A 30 13.940 -3.630 0.820 1.00 0.00 H new ATOM 502 N LYS A 31 9.412 -1.140 -5.727 1.00 0.00 N ATOM 503 CA LYS A 31 9.051 -0.634 -7.046 1.00 0.00 C ATOM 504 C LYS A 31 7.766 0.180 -6.991 1.00 0.00 C ATOM 505 O LYS A 31 7.750 1.358 -7.349 1.00 0.00 O ATOM 506 CB LYS A 31 8.900 -1.788 -8.039 1.00 0.00 C ATOM 507 CG LYS A 31 8.564 -1.356 -9.459 1.00 0.00 C ATOM 508 CD LYS A 31 8.381 -2.557 -10.375 1.00 0.00 C ATOM 509 CE LYS A 31 9.719 -3.192 -10.729 1.00 0.00 C ATOM 510 NZ LYS A 31 9.569 -4.279 -11.734 1.00 0.00 N ATOM 0 H LYS A 31 9.159 -2.115 -5.566 1.00 0.00 H new ATOM 0 HA LYS A 31 9.855 0.021 -7.383 1.00 0.00 H new ATOM 0 HB2 LYS A 31 9.828 -2.360 -8.056 1.00 0.00 H new ATOM 0 HB3 LYS A 31 8.119 -2.459 -7.682 1.00 0.00 H new ATOM 0 HG2 LYS A 31 7.652 -0.758 -9.453 1.00 0.00 H new ATOM 0 HG3 LYS A 31 9.360 -0.719 -9.845 1.00 0.00 H new ATOM 0 HD2 LYS A 31 7.743 -3.295 -9.888 1.00 0.00 H new ATOM 0 HD3 LYS A 31 7.871 -2.247 -11.287 1.00 0.00 H new ATOM 0 HE2 LYS A 31 10.392 -2.428 -11.118 1.00 0.00 H new ATOM 0 HE3 LYS A 31 10.181 -3.593 -9.827 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 10.509 -4.581 -12.061 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 9.077 -5.086 -11.301 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 9.017 -3.930 -12.543 1.00 0.00 H new ATOM 524 N LEU A 32 6.688 -0.453 -6.541 1.00 0.00 N ATOM 525 CA LEU A 32 5.365 0.157 -6.586 1.00 0.00 C ATOM 526 C LEU A 32 5.359 1.509 -5.881 1.00 0.00 C ATOM 527 O LEU A 32 4.905 2.508 -6.439 1.00 0.00 O ATOM 528 CB LEU A 32 4.327 -0.778 -5.952 1.00 0.00 C ATOM 529 CG LEU A 32 2.882 -0.262 -5.977 1.00 0.00 C ATOM 530 CD1 LEU A 32 2.423 -0.064 -7.414 1.00 0.00 C ATOM 531 CD2 LEU A 32 1.978 -1.247 -5.251 1.00 0.00 C ATOM 0 H LEU A 32 6.705 -1.391 -6.140 1.00 0.00 H new ATOM 0 HA LEU A 32 5.103 0.320 -7.631 1.00 0.00 H new ATOM 0 HB2 LEU A 32 4.362 -1.737 -6.468 1.00 0.00 H new ATOM 0 HB3 LEU A 32 4.612 -0.963 -4.916 1.00 0.00 H new ATOM 0 HG LEU A 32 2.830 0.701 -5.468 1.00 0.00 H new ATOM 0 HD11 LEU A 32 1.396 0.302 -7.421 1.00 0.00 H new ATOM 0 HD12 LEU A 32 3.071 0.662 -7.906 1.00 0.00 H new ATOM 0 HD13 LEU A 32 2.473 -1.014 -7.946 1.00 0.00 H new ATOM 0 HD21 LEU A 32 0.952 -0.880 -5.269 1.00 0.00 H new ATOM 0 HD22 LEU A 32 2.025 -2.217 -5.746 1.00 0.00 H new ATOM 0 HD23 LEU A 32 2.308 -1.350 -4.217 1.00 0.00 H new ATOM 543 N ILE A 33 5.865 1.532 -4.653 1.00 0.00 N ATOM 544 CA ILE A 33 5.861 2.746 -3.845 1.00 0.00 C ATOM 545 C ILE A 33 6.748 3.821 -4.460 1.00 0.00 C ATOM 546 O ILE A 33 6.553 5.013 -4.223 1.00 0.00 O ATOM 547 CB ILE A 33 6.330 2.468 -2.405 1.00 0.00 C ATOM 548 CG1 ILE A 33 5.931 3.624 -1.483 1.00 0.00 C ATOM 549 CG2 ILE A 33 7.834 2.248 -2.369 1.00 0.00 C ATOM 550 CD1 ILE A 33 4.438 3.775 -1.304 1.00 0.00 C ATOM 0 H ILE A 33 6.284 0.723 -4.195 1.00 0.00 H new ATOM 0 HA ILE A 33 4.831 3.102 -3.819 1.00 0.00 H new ATOM 0 HB ILE A 33 5.843 1.560 -2.050 1.00 0.00 H new ATOM 0 HG12 ILE A 33 6.391 3.473 -0.506 1.00 0.00 H new ATOM 0 HG13 ILE A 33 6.335 4.553 -1.885 1.00 0.00 H new ATOM 0 HG21 ILE A 33 8.149 2.053 -1.344 1.00 0.00 H new ATOM 0 HG22 ILE A 33 8.092 1.395 -2.996 1.00 0.00 H new ATOM 0 HG23 ILE A 33 8.341 3.138 -2.741 1.00 0.00 H new ATOM 0 HD11 ILE A 33 4.234 4.614 -0.638 1.00 0.00 H new ATOM 0 HD12 ILE A 33 3.972 3.959 -2.272 1.00 0.00 H new ATOM 0 HD13 ILE A 33 4.029 2.862 -0.872 1.00 0.00 H new ATOM 562 N ALA A 34 7.726 3.392 -5.252 1.00 0.00 N ATOM 563 CA ALA A 34 8.655 4.316 -5.891 1.00 0.00 C ATOM 564 C ALA A 34 8.094 4.837 -7.210 1.00 0.00 C ATOM 565 O ALA A 34 8.618 5.792 -7.782 1.00 0.00 O ATOM 566 CB ALA A 34 10.001 3.644 -6.113 1.00 0.00 C ATOM 0 H ALA A 34 7.895 2.409 -5.466 1.00 0.00 H new ATOM 0 HA ALA A 34 8.794 5.168 -5.226 1.00 0.00 H new ATOM 0 HB1 ALA A 34 10.684 4.346 -6.591 1.00 0.00 H new ATOM 0 HB2 ALA A 34 10.414 3.332 -5.154 1.00 0.00 H new ATOM 0 HB3 ALA A 34 9.871 2.772 -6.754 1.00 0.00 H new ATOM 572 N ASN A 35 7.027 4.204 -7.683 1.00 0.00 N ATOM 573 CA ASN A 35 6.394 4.601 -8.935 1.00 0.00 C ATOM 574 C ASN A 35 5.216 5.535 -8.685 1.00 0.00 C ATOM 575 O ASN A 35 4.357 5.711 -9.549 1.00 0.00 O ATOM 576 CB ASN A 35 5.945 3.394 -9.738 1.00 0.00 C ATOM 577 CG ASN A 35 7.080 2.615 -10.344 1.00 0.00 C ATOM 578 OD1 ASN A 35 8.169 3.151 -10.584 1.00 0.00 O ATOM 579 ND2 ASN A 35 6.804 1.378 -10.669 1.00 0.00 N ATOM 0 H ASN A 35 6.582 3.413 -7.218 1.00 0.00 H new ATOM 0 HA ASN A 35 7.143 5.138 -9.517 1.00 0.00 H new ATOM 0 HB2 ASN A 35 5.367 2.733 -9.092 1.00 0.00 H new ATOM 0 HB3 ASN A 35 5.278 3.726 -10.534 1.00 0.00 H new ATOM 0 HD21 ASN A 35 7.503 0.807 -11.144 1.00 0.00 H new ATOM 0 HD22 ASN A 35 5.889 0.984 -10.448 1.00 0.00 H new ATOM 586 N ALA A 36 5.181 6.130 -7.497 1.00 0.00 N ATOM 587 CA ALA A 36 4.142 7.093 -7.153 1.00 0.00 C ATOM 588 C ALA A 36 4.488 8.484 -7.670 1.00 0.00 C ATOM 589 O ALA A 36 5.614 8.955 -7.504 1.00 0.00 O ATOM 590 CB ALA A 36 3.924 7.121 -5.648 1.00 0.00 C ATOM 0 H ALA A 36 5.861 5.962 -6.756 1.00 0.00 H new ATOM 0 HA ALA A 36 3.216 6.778 -7.635 1.00 0.00 H new ATOM 0 HB1 ALA A 36 3.145 7.845 -5.407 1.00 0.00 H new ATOM 0 HB2 ALA A 36 3.619 6.132 -5.306 1.00 0.00 H new ATOM 0 HB3 ALA A 36 4.851 7.406 -5.151 1.00 0.00 H new ATOM 596 N LYS A 37 3.515 9.138 -8.293 1.00 0.00 N ATOM 597 CA LYS A 37 3.714 10.476 -8.835 1.00 0.00 C ATOM 598 C LYS A 37 2.844 11.498 -8.113 1.00 0.00 C ATOM 599 O LYS A 37 3.139 12.693 -8.118 1.00 0.00 O ATOM 600 CB LYS A 37 3.416 10.499 -10.334 1.00 0.00 C ATOM 601 CG LYS A 37 4.322 9.602 -11.169 1.00 0.00 C ATOM 602 CD LYS A 37 3.952 9.660 -12.644 1.00 0.00 C ATOM 603 CE LYS A 37 4.841 8.748 -13.475 1.00 0.00 C ATOM 604 NZ LYS A 37 4.442 8.738 -14.908 1.00 0.00 N ATOM 0 H LYS A 37 2.578 8.762 -8.435 1.00 0.00 H new ATOM 0 HA LYS A 37 4.759 10.745 -8.679 1.00 0.00 H new ATOM 0 HB2 LYS A 37 2.381 10.196 -10.491 1.00 0.00 H new ATOM 0 HB3 LYS A 37 3.507 11.524 -10.695 1.00 0.00 H new ATOM 0 HG2 LYS A 37 5.360 9.909 -11.040 1.00 0.00 H new ATOM 0 HG3 LYS A 37 4.247 8.574 -10.813 1.00 0.00 H new ATOM 0 HD2 LYS A 37 2.909 9.369 -12.771 1.00 0.00 H new ATOM 0 HD3 LYS A 37 4.043 10.685 -13.003 1.00 0.00 H new ATOM 0 HE2 LYS A 37 5.877 9.075 -13.389 1.00 0.00 H new ATOM 0 HE3 LYS A 37 4.793 7.734 -13.078 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 5.073 8.104 -15.440 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 3.462 8.402 -14.993 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 4.512 9.701 -15.295 1.00 0.00 H new ATOM 618 N THR A 38 1.771 11.020 -7.493 1.00 0.00 N ATOM 619 CA THR A 38 0.879 11.885 -6.729 1.00 0.00 C ATOM 620 C THR A 38 0.588 11.298 -5.353 1.00 0.00 C ATOM 621 O THR A 38 0.832 10.116 -5.107 1.00 0.00 O ATOM 622 CB THR A 38 -0.452 12.119 -7.467 1.00 0.00 C ATOM 623 OG1 THR A 38 -1.182 10.887 -7.543 1.00 0.00 O ATOM 624 CG2 THR A 38 -0.197 12.640 -8.872 1.00 0.00 C ATOM 0 H THR A 38 1.497 10.037 -7.504 1.00 0.00 H new ATOM 0 HA THR A 38 1.392 12.840 -6.613 1.00 0.00 H new ATOM 0 HB THR A 38 -1.031 12.859 -6.915 1.00 0.00 H new ATOM 0 HG1 THR A 38 -1.948 10.997 -8.144 1.00 0.00 H new ATOM 0 HG21 THR A 38 -1.149 12.800 -9.379 1.00 0.00 H new ATOM 0 HG22 THR A 38 0.348 13.583 -8.817 1.00 0.00 H new ATOM 0 HG23 THR A 38 0.393 11.912 -9.429 1.00 0.00 H new ATOM 632 N VAL A 39 0.065 12.130 -4.458 1.00 0.00 N ATOM 633 CA VAL A 39 -0.375 11.668 -3.148 1.00 0.00 C ATOM 634 C VAL A 39 -1.534 10.688 -3.270 1.00 0.00 C ATOM 635 O VAL A 39 -1.757 9.860 -2.385 1.00 0.00 O ATOM 636 CB VAL A 39 -0.802 12.843 -2.248 1.00 0.00 C ATOM 637 CG1 VAL A 39 -2.100 13.456 -2.754 1.00 0.00 C ATOM 638 CG2 VAL A 39 -0.958 12.381 -0.808 1.00 0.00 C ATOM 0 H VAL A 39 -0.064 13.129 -4.617 1.00 0.00 H new ATOM 0 HA VAL A 39 0.477 11.164 -2.691 1.00 0.00 H new ATOM 0 HB VAL A 39 -0.023 13.605 -2.283 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -2.388 14.285 -2.107 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -1.957 13.822 -3.771 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -2.886 12.701 -2.747 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -1.260 13.224 -0.186 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -1.718 11.601 -0.756 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -0.008 11.986 -0.448 1.00 0.00 H new ATOM 648 N GLU A 40 -2.270 10.784 -4.372 1.00 0.00 N ATOM 649 CA GLU A 40 -3.344 9.840 -4.661 1.00 0.00 C ATOM 650 C GLU A 40 -2.788 8.481 -5.065 1.00 0.00 C ATOM 651 O GLU A 40 -3.311 7.442 -4.661 1.00 0.00 O ATOM 652 CB GLU A 40 -4.253 10.386 -5.765 1.00 0.00 C ATOM 653 CG GLU A 40 -5.084 11.594 -5.355 1.00 0.00 C ATOM 654 CD GLU A 40 -5.998 12.030 -6.467 1.00 0.00 C ATOM 655 OE1 GLU A 40 -6.001 11.394 -7.493 1.00 0.00 O ATOM 656 OE2 GLU A 40 -6.774 12.932 -6.251 1.00 0.00 O ATOM 0 H GLU A 40 -2.142 11.507 -5.081 1.00 0.00 H new ATOM 0 HA GLU A 40 -3.930 9.711 -3.751 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -3.639 10.657 -6.624 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -4.925 9.592 -6.092 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -5.673 11.350 -4.471 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -4.424 12.416 -5.080 1.00 0.00 H new ATOM 663 N GLY A 41 -1.727 8.495 -5.864 1.00 0.00 N ATOM 664 CA GLY A 41 -1.035 7.267 -6.240 1.00 0.00 C ATOM 665 C GLY A 41 -0.444 6.573 -5.019 1.00 0.00 C ATOM 666 O GLY A 41 -0.552 5.357 -4.871 1.00 0.00 O ATOM 0 H GLY A 41 -1.327 9.344 -6.264 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -1.729 6.594 -6.743 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -0.241 7.497 -6.951 1.00 0.00 H new ATOM 670 N VAL A 42 0.184 7.355 -4.146 1.00 0.00 N ATOM 671 CA VAL A 42 0.796 6.817 -2.937 1.00 0.00 C ATOM 672 C VAL A 42 -0.219 6.044 -2.103 1.00 0.00 C ATOM 673 O VAL A 42 0.042 4.919 -1.678 1.00 0.00 O ATOM 674 CB VAL A 42 1.414 7.930 -2.072 1.00 0.00 C ATOM 675 CG1 VAL A 42 1.845 7.378 -0.721 1.00 0.00 C ATOM 676 CG2 VAL A 42 2.596 8.567 -2.788 1.00 0.00 C ATOM 0 H VAL A 42 0.282 8.364 -4.254 1.00 0.00 H new ATOM 0 HA VAL A 42 1.587 6.141 -3.261 1.00 0.00 H new ATOM 0 HB VAL A 42 0.657 8.697 -1.906 1.00 0.00 H new ATOM 0 HG11 VAL A 42 2.280 8.179 -0.123 1.00 0.00 H new ATOM 0 HG12 VAL A 42 0.979 6.967 -0.203 1.00 0.00 H new ATOM 0 HG13 VAL A 42 2.586 6.592 -0.869 1.00 0.00 H new ATOM 0 HG21 VAL A 42 3.021 9.352 -2.162 1.00 0.00 H new ATOM 0 HG22 VAL A 42 3.354 7.809 -2.984 1.00 0.00 H new ATOM 0 HG23 VAL A 42 2.261 8.997 -3.732 1.00 0.00 H new ATOM 686 N TRP A 43 -1.377 6.655 -1.875 1.00 0.00 N ATOM 687 CA TRP A 43 -2.429 6.030 -1.083 1.00 0.00 C ATOM 688 C TRP A 43 -3.024 4.828 -1.806 1.00 0.00 C ATOM 689 O TRP A 43 -3.191 3.758 -1.220 1.00 0.00 O ATOM 690 CB TRP A 43 -3.528 7.044 -0.760 1.00 0.00 C ATOM 691 CG TRP A 43 -4.631 6.483 0.086 1.00 0.00 C ATOM 692 CD1 TRP A 43 -4.656 6.406 1.446 1.00 0.00 C ATOM 693 CD2 TRP A 43 -5.867 5.923 -0.372 1.00 0.00 C ATOM 694 NE1 TRP A 43 -5.831 5.832 1.865 1.00 0.00 N ATOM 695 CE2 TRP A 43 -6.592 5.527 0.766 1.00 0.00 C ATOM 696 CE3 TRP A 43 -6.431 5.719 -1.637 1.00 0.00 C ATOM 697 CZ2 TRP A 43 -7.845 4.939 0.681 1.00 0.00 C ATOM 698 CZ3 TRP A 43 -7.688 5.130 -1.722 1.00 0.00 C ATOM 699 CH2 TRP A 43 -8.374 4.753 -0.596 1.00 0.00 C ATOM 0 H TRP A 43 -1.610 7.583 -2.228 1.00 0.00 H new ATOM 0 HA TRP A 43 -1.982 5.681 -0.152 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -3.085 7.897 -0.246 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -3.951 7.419 -1.692 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -3.867 6.747 2.099 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -6.095 5.661 2.835 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -5.900 6.013 -2.530 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -8.388 4.638 1.565 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -8.132 4.966 -2.693 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -9.349 4.300 -0.701 1.00 0.00 H new ATOM 710 N THR A 44 -3.343 5.012 -3.083 1.00 0.00 N ATOM 711 CA THR A 44 -4.047 3.991 -3.851 1.00 0.00 C ATOM 712 C THR A 44 -3.225 2.711 -3.949 1.00 0.00 C ATOM 713 O THR A 44 -3.775 1.611 -3.995 1.00 0.00 O ATOM 714 CB THR A 44 -4.382 4.483 -5.271 1.00 0.00 C ATOM 715 OG1 THR A 44 -5.297 5.584 -5.195 1.00 0.00 O ATOM 716 CG2 THR A 44 -5.006 3.362 -6.089 1.00 0.00 C ATOM 0 H THR A 44 -3.125 5.859 -3.608 1.00 0.00 H new ATOM 0 HA THR A 44 -4.976 3.783 -3.320 1.00 0.00 H new ATOM 0 HB THR A 44 -3.460 4.803 -5.757 1.00 0.00 H new ATOM 0 HG1 THR A 44 -4.802 6.408 -5.001 1.00 0.00 H new ATOM 0 HG21 THR A 44 -5.237 3.727 -7.090 1.00 0.00 H new ATOM 0 HG22 THR A 44 -4.306 2.529 -6.159 1.00 0.00 H new ATOM 0 HG23 THR A 44 -5.923 3.026 -5.605 1.00 0.00 H new ATOM 724 N TYR A 45 -1.905 2.863 -3.978 1.00 0.00 N ATOM 725 CA TYR A 45 -1.007 1.723 -4.122 1.00 0.00 C ATOM 726 C TYR A 45 -1.164 0.748 -2.964 1.00 0.00 C ATOM 727 O TYR A 45 -0.877 -0.443 -3.098 1.00 0.00 O ATOM 728 CB TYR A 45 0.446 2.196 -4.216 1.00 0.00 C ATOM 729 CG TYR A 45 0.803 2.815 -5.549 1.00 0.00 C ATOM 730 CD1 TYR A 45 -0.085 2.778 -6.614 1.00 0.00 C ATOM 731 CD2 TYR A 45 2.028 3.438 -5.738 1.00 0.00 C ATOM 732 CE1 TYR A 45 0.237 3.344 -7.834 1.00 0.00 C ATOM 733 CE2 TYR A 45 2.361 4.006 -6.953 1.00 0.00 C ATOM 734 CZ TYR A 45 1.463 3.957 -7.999 1.00 0.00 C ATOM 735 OH TYR A 45 1.788 4.521 -9.211 1.00 0.00 O ATOM 0 H TYR A 45 -1.434 3.764 -3.904 1.00 0.00 H new ATOM 0 HA TYR A 45 -1.273 1.204 -5.043 1.00 0.00 H new ATOM 0 HB2 TYR A 45 0.633 2.924 -3.427 1.00 0.00 H new ATOM 0 HB3 TYR A 45 1.106 1.349 -4.031 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -1.045 2.299 -6.488 1.00 0.00 H new ATOM 0 HD2 TYR A 45 2.734 3.480 -4.921 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -0.466 3.307 -8.653 1.00 0.00 H new ATOM 0 HE2 TYR A 45 3.320 4.486 -7.083 1.00 0.00 H new ATOM 0 HH TYR A 45 2.698 4.884 -9.170 1.00 0.00 H new ATOM 745 N LYS A 46 -1.622 1.256 -1.826 1.00 0.00 N ATOM 746 CA LYS A 46 -1.938 0.412 -0.680 1.00 0.00 C ATOM 747 C LYS A 46 -2.928 -0.680 -1.058 1.00 0.00 C ATOM 748 O LYS A 46 -2.853 -1.802 -0.556 1.00 0.00 O ATOM 749 CB LYS A 46 -2.496 1.253 0.469 1.00 0.00 C ATOM 750 CG LYS A 46 -2.882 0.453 1.705 1.00 0.00 C ATOM 751 CD LYS A 46 -3.393 1.360 2.815 1.00 0.00 C ATOM 752 CE LYS A 46 -3.815 0.558 4.037 1.00 0.00 C ATOM 753 NZ LYS A 46 -4.255 1.436 5.155 1.00 0.00 N ATOM 0 H LYS A 46 -1.783 2.251 -1.672 1.00 0.00 H new ATOM 0 HA LYS A 46 -1.014 -0.064 -0.352 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -1.753 1.999 0.751 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -3.372 1.795 0.114 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -3.651 -0.274 1.444 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -2.019 -0.109 2.061 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -2.614 2.069 3.095 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -4.239 1.943 2.450 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -4.627 -0.117 3.765 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -2.982 -0.062 4.369 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -4.919 0.916 5.764 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -3.428 1.727 5.714 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -4.726 2.279 4.769 1.00 0.00 H new ATOM 767 N ASP A 47 -3.860 -0.347 -1.946 1.00 0.00 N ATOM 768 CA ASP A 47 -4.896 -1.284 -2.359 1.00 0.00 C ATOM 769 C ASP A 47 -4.499 -2.021 -3.631 1.00 0.00 C ATOM 770 O ASP A 47 -5.041 -3.082 -3.940 1.00 0.00 O ATOM 771 CB ASP A 47 -6.228 -0.556 -2.568 1.00 0.00 C ATOM 772 CG ASP A 47 -6.820 0.046 -1.301 1.00 0.00 C ATOM 773 OD1 ASP A 47 -6.941 -0.663 -0.330 1.00 0.00 O ATOM 774 OD2 ASP A 47 -7.003 1.239 -1.263 1.00 0.00 O ATOM 0 H ASP A 47 -3.918 0.568 -2.394 1.00 0.00 H new ATOM 0 HA ASP A 47 -5.015 -2.018 -1.562 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -6.083 0.238 -3.300 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -6.947 -1.255 -2.994 1.00 0.00 H new ATOM 779 N GLU A 48 -3.548 -1.454 -4.365 1.00 0.00 N ATOM 780 CA GLU A 48 -3.036 -2.083 -5.576 1.00 0.00 C ATOM 781 C GLU A 48 -2.297 -3.377 -5.254 1.00 0.00 C ATOM 782 O GLU A 48 -2.456 -4.381 -5.947 1.00 0.00 O ATOM 783 CB GLU A 48 -2.113 -1.124 -6.330 1.00 0.00 C ATOM 784 CG GLU A 48 -2.830 0.033 -7.012 1.00 0.00 C ATOM 785 CD GLU A 48 -3.838 -0.464 -8.012 1.00 0.00 C ATOM 786 OE1 GLU A 48 -3.473 -1.249 -8.853 1.00 0.00 O ATOM 787 OE2 GLU A 48 -4.995 -0.146 -7.867 1.00 0.00 O ATOM 0 H GLU A 48 -3.115 -0.558 -4.141 1.00 0.00 H new ATOM 0 HA GLU A 48 -3.888 -2.325 -6.211 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -1.380 -0.720 -5.632 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -1.560 -1.687 -7.082 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -3.330 0.647 -6.263 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -2.102 0.671 -7.513 1.00 0.00 H new ATOM 794 N ILE A 49 -1.489 -3.343 -4.201 1.00 0.00 N ATOM 795 CA ILE A 49 -0.711 -4.507 -3.795 1.00 0.00 C ATOM 796 C ILE A 49 -1.617 -5.638 -3.323 1.00 0.00 C ATOM 797 O ILE A 49 -1.252 -6.810 -3.396 1.00 0.00 O ATOM 798 CB ILE A 49 0.286 -4.160 -2.675 1.00 0.00 C ATOM 799 CG1 ILE A 49 1.239 -5.332 -2.424 1.00 0.00 C ATOM 800 CG2 ILE A 49 -0.456 -3.792 -1.399 1.00 0.00 C ATOM 801 CD1 ILE A 49 2.161 -5.625 -3.583 1.00 0.00 C ATOM 0 H ILE A 49 -1.355 -2.521 -3.612 1.00 0.00 H new ATOM 0 HA ILE A 49 -0.155 -4.833 -4.674 1.00 0.00 H new ATOM 0 HB ILE A 49 0.876 -3.299 -2.991 1.00 0.00 H new ATOM 0 HG12 ILE A 49 1.839 -5.118 -1.540 1.00 0.00 H new ATOM 0 HG13 ILE A 49 0.653 -6.224 -2.203 1.00 0.00 H new ATOM 0 HG21 ILE A 49 0.263 -3.549 -0.617 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -1.094 -2.928 -1.585 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -1.069 -4.634 -1.079 1.00 0.00 H new ATOM 0 HD11 ILE A 49 2.806 -6.467 -3.331 1.00 0.00 H new ATOM 0 HD12 ILE A 49 1.570 -5.872 -4.465 1.00 0.00 H new ATOM 0 HD13 ILE A 49 2.774 -4.748 -3.791 1.00 0.00 H new ATOM 813 N LYS A 50 -2.801 -5.277 -2.839 1.00 0.00 N ATOM 814 CA LYS A 50 -3.804 -6.263 -2.453 1.00 0.00 C ATOM 815 C LYS A 50 -4.261 -7.084 -3.651 1.00 0.00 C ATOM 816 O LYS A 50 -4.394 -8.304 -3.565 1.00 0.00 O ATOM 817 CB LYS A 50 -5.003 -5.578 -1.796 1.00 0.00 C ATOM 818 CG LYS A 50 -4.703 -4.944 -0.443 1.00 0.00 C ATOM 819 CD LYS A 50 -5.920 -4.215 0.107 1.00 0.00 C ATOM 820 CE LYS A 50 -5.585 -3.471 1.391 1.00 0.00 C ATOM 821 NZ LYS A 50 -6.705 -2.597 1.836 1.00 0.00 N ATOM 0 H LYS A 50 -3.090 -4.308 -2.705 1.00 0.00 H new ATOM 0 HA LYS A 50 -3.345 -6.940 -1.733 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -5.379 -4.808 -2.469 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -5.801 -6.310 -1.672 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -4.389 -5.715 0.261 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -3.872 -4.246 -0.542 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -6.292 -3.511 -0.637 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -6.720 -4.930 0.297 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -5.352 -4.190 2.176 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -4.692 -2.866 1.237 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -6.456 -2.147 2.740 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -6.878 -1.863 1.120 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -7.564 -3.170 1.959 1.00 0.00 H new ATOM 835 N THR A 51 -4.498 -6.406 -4.769 1.00 0.00 N ATOM 836 CA THR A 51 -4.811 -7.082 -6.024 1.00 0.00 C ATOM 837 C THR A 51 -3.627 -7.904 -6.516 1.00 0.00 C ATOM 838 O THR A 51 -3.796 -9.018 -7.010 1.00 0.00 O ATOM 839 CB THR A 51 -5.218 -6.080 -7.119 1.00 0.00 C ATOM 840 OG1 THR A 51 -6.408 -5.387 -6.718 1.00 0.00 O ATOM 841 CG2 THR A 51 -5.475 -6.802 -8.433 1.00 0.00 C ATOM 0 H THR A 51 -4.479 -5.388 -4.832 1.00 0.00 H new ATOM 0 HA THR A 51 -5.652 -7.746 -5.822 1.00 0.00 H new ATOM 0 HB THR A 51 -4.405 -5.368 -7.260 1.00 0.00 H new ATOM 0 HG1 THR A 51 -6.665 -4.748 -7.415 1.00 0.00 H new ATOM 0 HG21 THR A 51 -5.762 -6.078 -9.196 1.00 0.00 H new ATOM 0 HG22 THR A 51 -4.569 -7.320 -8.747 1.00 0.00 H new ATOM 0 HG23 THR A 51 -6.279 -7.526 -8.299 1.00 0.00 H new ATOM 849 N PHE A 52 -2.428 -7.348 -6.377 1.00 0.00 N ATOM 850 CA PHE A 52 -1.212 -8.034 -6.797 1.00 0.00 C ATOM 851 C PHE A 52 -1.025 -9.340 -6.034 1.00 0.00 C ATOM 852 O PHE A 52 -0.553 -10.331 -6.589 1.00 0.00 O ATOM 853 CB PHE A 52 0.007 -7.131 -6.600 1.00 0.00 C ATOM 854 CG PHE A 52 -0.026 -5.880 -7.432 1.00 0.00 C ATOM 855 CD1 PHE A 52 -0.968 -5.723 -8.437 1.00 0.00 C ATOM 856 CD2 PHE A 52 0.887 -4.861 -7.213 1.00 0.00 C ATOM 857 CE1 PHE A 52 -0.998 -4.574 -9.204 1.00 0.00 C ATOM 858 CE2 PHE A 52 0.859 -3.711 -7.979 1.00 0.00 C ATOM 859 CZ PHE A 52 -0.085 -3.567 -8.975 1.00 0.00 C ATOM 0 H PHE A 52 -2.273 -6.423 -5.976 1.00 0.00 H new ATOM 0 HA PHE A 52 -1.311 -8.269 -7.857 1.00 0.00 H new ATOM 0 HB2 PHE A 52 0.077 -6.855 -5.548 1.00 0.00 H new ATOM 0 HB3 PHE A 52 0.908 -7.694 -6.843 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -1.687 -6.508 -8.623 1.00 0.00 H new ATOM 0 HD2 PHE A 52 1.629 -4.967 -6.435 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -1.737 -4.465 -9.984 1.00 0.00 H new ATOM 0 HE2 PHE A 52 1.577 -2.924 -7.798 1.00 0.00 H new ATOM 0 HZ PHE A 52 -0.108 -2.668 -9.573 1.00 0.00 H new