USER MOD reduce.3.24.130724 H: found=0, std=0, add=328, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 329 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 13 SER OG : rot -176:sc= -0.443 USER MOD Set 1.2: A 14 GLN :FLIP amide:sc= -1.05 F(o=-3.3!,f=-1.5) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN :FLIP amide:sc= -1.68 F(o=-7.7!,f=-1.7) USER MOD Single : A 24 GLN : amide:sc= -23.9! C(o=-24!,f=-24!) USER MOD Single : A 26 ASN :FLIP amide:sc= -1.24! C(o=-7.6!,f=-1.2!) USER MOD Single : A 27 MET CE :methyl -131:sc= -0.213 (180deg=-2.39) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 45 GLN : amide:sc= 0 X(o=0,f=-0.18) USER MOD Single : A 48 GLN : amide:sc= 0 X(o=0,f=-0.5) USER MOD ----------------------------------------------------------------- ATOM 150 N TRP A 9 -6.525 10.698 -2.091 1.00 0.00 N ATOM 151 CA TRP A 9 -6.951 9.305 -2.157 1.00 0.00 C ATOM 152 C TRP A 9 -6.060 8.415 -1.288 1.00 0.00 C ATOM 153 O TRP A 9 -5.356 8.905 -0.405 1.00 0.00 O ATOM 154 CB TRP A 9 -6.969 8.813 -3.613 1.00 0.00 C ATOM 155 CG TRP A 9 -5.690 9.050 -4.362 1.00 0.00 C ATOM 156 CD1 TRP A 9 -4.537 9.590 -3.873 1.00 0.00 C ATOM 157 CD2 TRP A 9 -5.441 8.754 -5.741 1.00 0.00 C ATOM 158 NE1 TRP A 9 -3.589 9.652 -4.862 1.00 0.00 N ATOM 159 CE2 TRP A 9 -4.119 9.143 -6.019 1.00 0.00 C ATOM 160 CE3 TRP A 9 -6.210 8.198 -6.768 1.00 0.00 C ATOM 161 CZ2 TRP A 9 -3.546 8.993 -7.279 1.00 0.00 C ATOM 162 CZ3 TRP A 9 -5.641 8.049 -8.019 1.00 0.00 C ATOM 163 CH2 TRP A 9 -4.319 8.445 -8.265 1.00 0.00 C ATOM 0 HA TRP A 9 -7.966 9.242 -1.764 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -7.188 7.745 -3.621 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -7.783 9.309 -4.142 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -4.392 9.921 -2.855 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -2.643 10.018 -4.754 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -7.229 7.891 -6.587 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -2.528 9.298 -7.471 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -6.225 7.620 -8.820 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -3.903 8.315 -9.253 1.00 0.00 H new ATOM 174 N CYS A 10 -6.097 7.112 -1.540 1.00 0.00 N ATOM 175 CA CYS A 10 -5.309 6.155 -0.769 1.00 0.00 C ATOM 176 C CYS A 10 -3.849 6.100 -1.220 1.00 0.00 C ATOM 177 O CYS A 10 -2.983 5.654 -0.467 1.00 0.00 O ATOM 178 CB CYS A 10 -5.935 4.767 -0.872 1.00 0.00 C ATOM 179 SG CYS A 10 -5.651 3.936 -2.466 1.00 0.00 S ATOM 0 H CYS A 10 -6.666 6.692 -2.275 1.00 0.00 H new ATOM 0 HA CYS A 10 -5.315 6.492 0.267 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -5.537 4.141 -0.073 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -7.009 4.852 -0.706 1.00 0.00 H new ATOM 184 N ALA A 11 -3.573 6.554 -2.438 1.00 0.00 N ATOM 185 CA ALA A 11 -2.209 6.532 -2.961 1.00 0.00 C ATOM 186 C ALA A 11 -1.296 7.490 -2.198 1.00 0.00 C ATOM 187 O ALA A 11 -0.110 7.604 -2.508 1.00 0.00 O ATOM 188 CB ALA A 11 -2.198 6.861 -4.445 1.00 0.00 C ATOM 0 H ALA A 11 -4.268 6.939 -3.078 1.00 0.00 H new ATOM 0 HA ALA A 11 -1.823 5.522 -2.821 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -1.173 6.839 -4.815 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -2.794 6.126 -4.985 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.619 7.854 -4.601 1.00 0.00 H new ATOM 194 N VAL A 12 -1.851 8.174 -1.202 1.00 0.00 N ATOM 195 CA VAL A 12 -1.079 9.115 -0.399 1.00 0.00 C ATOM 196 C VAL A 12 -0.108 8.384 0.522 1.00 0.00 C ATOM 197 O VAL A 12 0.967 8.895 0.838 1.00 0.00 O ATOM 198 CB VAL A 12 -1.995 10.015 0.451 1.00 0.00 C ATOM 199 CG1 VAL A 12 -2.872 10.877 -0.443 1.00 0.00 C ATOM 200 CG2 VAL A 12 -2.844 9.180 1.399 1.00 0.00 C ATOM 0 H VAL A 12 -2.831 8.094 -0.932 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.518 9.737 -1.096 1.00 0.00 H new ATOM 0 HB VAL A 12 -1.367 10.673 1.052 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -3.513 11.507 0.174 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -2.243 11.506 -1.072 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -3.490 10.237 -1.073 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -3.483 9.837 1.989 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -3.464 8.493 0.823 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -2.194 8.612 2.065 1.00 0.00 H new ATOM 210 N SER A 13 -0.493 7.185 0.951 1.00 0.00 N ATOM 211 CA SER A 13 0.344 6.385 1.837 1.00 0.00 C ATOM 212 C SER A 13 1.428 5.650 1.054 1.00 0.00 C ATOM 213 O SER A 13 2.619 5.887 1.260 1.00 0.00 O ATOM 214 CB SER A 13 -0.511 5.388 2.621 1.00 0.00 C ATOM 215 OG SER A 13 -1.352 4.645 1.757 1.00 0.00 O ATOM 0 H SER A 13 -1.379 6.747 0.699 1.00 0.00 H new ATOM 0 HA SER A 13 0.832 7.060 2.540 1.00 0.00 H new ATOM 0 HB2 SER A 13 0.135 4.709 3.177 1.00 0.00 H new ATOM 0 HB3 SER A 13 -1.117 5.921 3.353 1.00 0.00 H new ATOM 0 HG SER A 13 -1.932 4.060 2.288 1.00 0.00 H new ATOM 221 N GLN A 14 1.015 4.759 0.154 1.00 0.00 N ATOM 222 CA GLN A 14 1.967 4.001 -0.652 1.00 0.00 C ATOM 223 C GLN A 14 1.492 3.878 -2.102 1.00 0.00 C ATOM 224 O GLN A 14 0.313 3.635 -2.357 1.00 0.00 O ATOM 225 CB GLN A 14 2.197 2.608 -0.054 1.00 0.00 C ATOM 226 CG GLN A 14 1.009 1.663 -0.182 1.00 0.00 C ATOM 227 CD GLN A 14 -0.212 2.139 0.583 1.00 0.00 C ATOM 228 OE1 GLN A 14 -1.121 2.814 -0.111 1.00 0.00 O flip ATOM 229 NE2 GLN A 14 -0.344 1.886 1.780 1.00 0.00 N flip ATOM 0 H GLN A 14 0.035 4.546 -0.034 1.00 0.00 H new ATOM 0 HA GLN A 14 2.911 4.546 -0.646 1.00 0.00 H new ATOM 0 HB2 GLN A 14 3.060 2.155 -0.542 1.00 0.00 H new ATOM 0 HB3 GLN A 14 2.447 2.716 1.001 1.00 0.00 H new ATOM 0 HG2 GLN A 14 0.751 1.553 -1.235 1.00 0.00 H new ATOM 0 HG3 GLN A 14 1.296 0.676 0.181 1.00 0.00 H new ATOM 0 HE21 GLN A 14 0.380 1.364 2.274 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -1.178 2.198 2.278 1.00 0.00 H new ATOM 238 N PRO A 15 2.407 4.052 -3.075 1.00 0.00 N ATOM 239 CA PRO A 15 2.079 3.948 -4.492 1.00 0.00 C ATOM 240 C PRO A 15 2.202 2.517 -5.004 1.00 0.00 C ATOM 241 O PRO A 15 2.740 2.278 -6.087 1.00 0.00 O ATOM 242 CB PRO A 15 3.132 4.842 -5.137 1.00 0.00 C ATOM 243 CG PRO A 15 4.336 4.693 -4.264 1.00 0.00 C ATOM 244 CD PRO A 15 3.834 4.375 -2.875 1.00 0.00 C ATOM 0 HA PRO A 15 1.051 4.238 -4.712 1.00 0.00 H new ATOM 0 HB2 PRO A 15 3.343 4.532 -6.160 1.00 0.00 H new ATOM 0 HB3 PRO A 15 2.799 5.879 -5.181 1.00 0.00 H new ATOM 0 HG2 PRO A 15 4.984 3.897 -4.632 1.00 0.00 H new ATOM 0 HG3 PRO A 15 4.927 5.609 -4.261 1.00 0.00 H new ATOM 0 HD2 PRO A 15 4.375 3.536 -2.437 1.00 0.00 H new ATOM 0 HD3 PRO A 15 3.961 5.222 -2.201 1.00 0.00 H new ATOM 252 N GLU A 16 1.693 1.569 -4.219 1.00 0.00 N ATOM 253 CA GLU A 16 1.748 0.161 -4.571 1.00 0.00 C ATOM 254 C GLU A 16 3.155 -0.241 -4.998 1.00 0.00 C ATOM 255 O GLU A 16 3.335 -1.026 -5.929 1.00 0.00 O ATOM 256 CB GLU A 16 0.750 -0.138 -5.681 1.00 0.00 C ATOM 257 CG GLU A 16 -0.579 0.581 -5.517 1.00 0.00 C ATOM 258 CD GLU A 16 -1.300 0.186 -4.242 1.00 0.00 C ATOM 259 OE1 GLU A 16 -2.083 -0.786 -4.281 1.00 0.00 O ATOM 260 OE2 GLU A 16 -1.079 0.848 -3.207 1.00 0.00 O ATOM 0 H GLU A 16 1.235 1.759 -3.328 1.00 0.00 H new ATOM 0 HA GLU A 16 1.484 -0.424 -3.690 1.00 0.00 H new ATOM 0 HB2 GLU A 16 1.189 0.143 -6.638 1.00 0.00 H new ATOM 0 HB3 GLU A 16 0.570 -1.212 -5.716 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -0.408 1.658 -5.515 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -1.216 0.361 -6.374 1.00 0.00 H new ATOM 267 N ALA A 17 4.148 0.305 -4.305 1.00 0.00 N ATOM 268 CA ALA A 17 5.544 0.014 -4.606 1.00 0.00 C ATOM 269 C ALA A 17 6.258 -0.580 -3.397 1.00 0.00 C ATOM 270 O ALA A 17 7.488 -0.617 -3.348 1.00 0.00 O ATOM 271 CB ALA A 17 6.253 1.279 -5.065 1.00 0.00 C ATOM 0 H ALA A 17 4.011 0.953 -3.529 1.00 0.00 H new ATOM 0 HA ALA A 17 5.571 -0.724 -5.408 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.295 1.051 -5.288 1.00 0.00 H new ATOM 0 HB2 ALA A 17 5.766 1.664 -5.961 1.00 0.00 H new ATOM 0 HB3 ALA A 17 6.206 2.029 -4.276 1.00 0.00 H new ATOM 277 N THR A 18 5.482 -1.045 -2.423 1.00 0.00 N ATOM 278 CA THR A 18 6.049 -1.634 -1.215 1.00 0.00 C ATOM 279 C THR A 18 5.540 -3.057 -1.005 1.00 0.00 C ATOM 280 O THR A 18 6.226 -3.888 -0.412 1.00 0.00 O ATOM 281 CB THR A 18 5.712 -0.795 0.031 1.00 0.00 C ATOM 282 OG1 THR A 18 5.595 0.588 -0.325 1.00 0.00 O ATOM 283 CG2 THR A 18 6.787 -0.955 1.096 1.00 0.00 C ATOM 0 H THR A 18 4.462 -1.026 -2.446 1.00 0.00 H new ATOM 0 HA THR A 18 7.130 -1.653 -1.352 1.00 0.00 H new ATOM 0 HB THR A 18 4.763 -1.149 0.434 1.00 0.00 H new ATOM 0 HG1 THR A 18 5.379 1.114 0.473 1.00 0.00 H new ATOM 0 HG21 THR A 18 6.528 -0.353 1.967 1.00 0.00 H new ATOM 0 HG22 THR A 18 6.858 -2.003 1.387 1.00 0.00 H new ATOM 0 HG23 THR A 18 7.746 -0.623 0.698 1.00 0.00 H new ATOM 291 N LYS A 19 4.334 -3.329 -1.496 1.00 0.00 N ATOM 292 CA LYS A 19 3.736 -4.650 -1.359 1.00 0.00 C ATOM 293 C LYS A 19 4.048 -5.530 -2.564 1.00 0.00 C ATOM 294 O LYS A 19 4.261 -6.729 -2.416 1.00 0.00 O ATOM 295 CB LYS A 19 2.219 -4.541 -1.184 1.00 0.00 C ATOM 296 CG LYS A 19 1.479 -5.817 -1.559 1.00 0.00 C ATOM 297 CD LYS A 19 0.030 -5.793 -1.098 1.00 0.00 C ATOM 298 CE LYS A 19 -0.761 -4.692 -1.787 1.00 0.00 C ATOM 299 NZ LYS A 19 -2.191 -4.694 -1.373 1.00 0.00 N ATOM 0 H LYS A 19 3.754 -2.652 -1.991 1.00 0.00 H new ATOM 0 HA LYS A 19 4.169 -5.112 -0.472 1.00 0.00 H new ATOM 0 HB2 LYS A 19 1.996 -4.291 -0.147 1.00 0.00 H new ATOM 0 HB3 LYS A 19 1.847 -3.720 -1.797 1.00 0.00 H new ATOM 0 HG2 LYS A 19 1.513 -5.951 -2.640 1.00 0.00 H new ATOM 0 HG3 LYS A 19 1.986 -6.674 -1.115 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -0.434 -6.758 -1.304 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -0.006 -5.646 -0.019 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -0.317 -3.725 -1.553 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -0.696 -4.820 -2.868 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -2.696 -3.929 -1.865 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -2.622 -5.608 -1.619 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -2.255 -4.547 -0.345 1.00 0.00 H new ATOM 313 N CYS A 20 4.056 -4.922 -3.748 1.00 0.00 N ATOM 314 CA CYS A 20 4.329 -5.638 -4.993 1.00 0.00 C ATOM 315 C CYS A 20 5.651 -6.399 -4.923 1.00 0.00 C ATOM 316 O CYS A 20 6.668 -5.949 -5.453 1.00 0.00 O ATOM 317 CB CYS A 20 4.343 -4.644 -6.160 1.00 0.00 C ATOM 318 SG CYS A 20 5.110 -5.264 -7.696 1.00 0.00 S ATOM 0 H CYS A 20 3.875 -3.926 -3.872 1.00 0.00 H new ATOM 0 HA CYS A 20 3.539 -6.373 -5.149 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.317 -4.349 -6.378 1.00 0.00 H new ATOM 0 HB3 CYS A 20 4.873 -3.745 -5.845 1.00 0.00 H new ATOM 323 N PHE A 21 5.640 -7.548 -4.249 1.00 0.00 N ATOM 324 CA PHE A 21 6.841 -8.357 -4.128 1.00 0.00 C ATOM 325 C PHE A 21 6.505 -9.858 -4.068 1.00 0.00 C ATOM 326 O PHE A 21 6.755 -10.580 -5.034 1.00 0.00 O ATOM 327 CB PHE A 21 7.696 -7.857 -2.945 1.00 0.00 C ATOM 328 CG PHE A 21 7.615 -8.647 -1.667 1.00 0.00 C ATOM 329 CD1 PHE A 21 8.479 -9.704 -1.434 1.00 0.00 C ATOM 330 CD2 PHE A 21 6.681 -8.322 -0.694 1.00 0.00 C ATOM 331 CE1 PHE A 21 8.413 -10.425 -0.257 1.00 0.00 C ATOM 332 CE2 PHE A 21 6.609 -9.040 0.484 1.00 0.00 C ATOM 333 CZ PHE A 21 7.476 -10.093 0.703 1.00 0.00 C ATOM 0 H PHE A 21 4.818 -7.933 -3.784 1.00 0.00 H new ATOM 0 HA PHE A 21 7.450 -8.240 -5.025 1.00 0.00 H new ATOM 0 HB2 PHE A 21 8.738 -7.834 -3.265 1.00 0.00 H new ATOM 0 HB3 PHE A 21 7.407 -6.829 -2.728 1.00 0.00 H new ATOM 0 HD1 PHE A 21 9.213 -9.968 -2.181 1.00 0.00 H new ATOM 0 HD2 PHE A 21 6.002 -7.498 -0.859 1.00 0.00 H new ATOM 0 HE1 PHE A 21 9.093 -11.247 -0.088 1.00 0.00 H new ATOM 0 HE2 PHE A 21 5.876 -8.778 1.233 1.00 0.00 H new ATOM 0 HZ PHE A 21 7.422 -10.656 1.623 1.00 0.00 H new ATOM 343 N GLN A 22 5.945 -10.334 -2.952 1.00 0.00 N ATOM 344 CA GLN A 22 5.584 -11.745 -2.832 1.00 0.00 C ATOM 345 C GLN A 22 4.367 -11.947 -1.947 1.00 0.00 C ATOM 346 O GLN A 22 4.300 -11.435 -0.830 1.00 0.00 O ATOM 347 CB GLN A 22 6.729 -12.583 -2.297 1.00 0.00 C ATOM 348 CG GLN A 22 6.473 -14.080 -2.430 1.00 0.00 C ATOM 349 CD GLN A 22 5.850 -14.683 -1.188 1.00 0.00 C ATOM 350 OE1 GLN A 22 4.532 -14.839 -1.209 1.00 0.00 O flip ATOM 351 NE2 GLN A 22 6.545 -15.026 -0.232 1.00 0.00 N flip ATOM 0 H GLN A 22 5.735 -9.769 -2.129 1.00 0.00 H new ATOM 0 HA GLN A 22 5.347 -12.076 -3.843 1.00 0.00 H new ATOM 0 HB2 GLN A 22 7.643 -12.326 -2.832 1.00 0.00 H new ATOM 0 HB3 GLN A 22 6.894 -12.338 -1.248 1.00 0.00 H new ATOM 0 HG2 GLN A 22 5.817 -14.257 -3.282 1.00 0.00 H new ATOM 0 HG3 GLN A 22 7.414 -14.587 -2.641 1.00 0.00 H new ATOM 0 HE21 GLN A 22 7.555 -14.887 -0.260 1.00 0.00 H new ATOM 0 HE22 GLN A 22 6.111 -15.450 0.588 1.00 0.00 H new ATOM 360 N TRP A 23 3.409 -12.703 -2.461 1.00 0.00 N ATOM 361 CA TRP A 23 2.178 -12.992 -1.737 1.00 0.00 C ATOM 362 C TRP A 23 1.694 -14.394 -2.090 1.00 0.00 C ATOM 363 O TRP A 23 1.855 -15.328 -1.303 1.00 0.00 O ATOM 364 CB TRP A 23 1.131 -11.932 -2.081 1.00 0.00 C ATOM 365 CG TRP A 23 1.732 -10.828 -2.881 1.00 0.00 C ATOM 366 CD1 TRP A 23 2.321 -9.695 -2.411 1.00 0.00 C ATOM 367 CD2 TRP A 23 1.870 -10.797 -4.291 1.00 0.00 C ATOM 368 NE1 TRP A 23 2.803 -8.951 -3.451 1.00 0.00 N ATOM 369 CE2 TRP A 23 2.539 -9.608 -4.619 1.00 0.00 C ATOM 370 CE3 TRP A 23 1.486 -11.660 -5.308 1.00 0.00 C ATOM 371 CZ2 TRP A 23 2.839 -9.264 -5.927 1.00 0.00 C ATOM 372 CZ3 TRP A 23 1.775 -11.327 -6.603 1.00 0.00 C ATOM 373 CH2 TRP A 23 2.452 -10.136 -6.911 1.00 0.00 C ATOM 0 H TRP A 23 3.461 -13.131 -3.385 1.00 0.00 H new ATOM 0 HA TRP A 23 2.355 -12.960 -0.662 1.00 0.00 H new ATOM 0 HB2 TRP A 23 0.315 -12.390 -2.641 1.00 0.00 H new ATOM 0 HB3 TRP A 23 0.701 -11.529 -1.164 1.00 0.00 H new ATOM 0 HD1 TRP A 23 2.397 -9.423 -1.368 1.00 0.00 H new ATOM 0 HE1 TRP A 23 3.281 -8.054 -3.369 1.00 0.00 H new ATOM 0 HE3 TRP A 23 0.967 -12.580 -5.081 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 3.357 -8.346 -6.162 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 1.478 -11.991 -7.401 1.00 0.00 H new ATOM 0 HH2 TRP A 23 2.672 -9.903 -7.942 1.00 0.00 H new ATOM 384 N GLN A 24 1.086 -14.536 -3.267 1.00 0.00 N ATOM 385 CA GLN A 24 0.611 -15.837 -3.724 1.00 0.00 C ATOM 386 C GLN A 24 0.697 -15.963 -5.246 1.00 0.00 C ATOM 387 O GLN A 24 0.511 -14.986 -5.971 1.00 0.00 O ATOM 388 CB GLN A 24 -0.822 -16.077 -3.255 1.00 0.00 C ATOM 389 CG GLN A 24 -1.791 -14.968 -3.631 1.00 0.00 C ATOM 390 CD GLN A 24 -1.631 -13.712 -2.789 1.00 0.00 C ATOM 391 OE1 GLN A 24 -2.049 -12.623 -3.175 1.00 0.00 O ATOM 392 NE2 GLN A 24 -1.008 -13.852 -1.641 1.00 0.00 N ATOM 0 H GLN A 24 0.912 -13.769 -3.917 1.00 0.00 H new ATOM 0 HA GLN A 24 1.259 -16.597 -3.288 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -1.179 -17.016 -3.678 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -0.824 -16.195 -2.171 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -1.649 -14.713 -4.681 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -2.811 -15.337 -3.528 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -0.674 -14.771 -1.351 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -0.859 -13.042 -1.040 1.00 0.00 H new ATOM 401 N ARG A 25 0.998 -17.182 -5.716 1.00 0.00 N ATOM 402 CA ARG A 25 1.100 -17.473 -7.153 1.00 0.00 C ATOM 403 C ARG A 25 -0.077 -16.874 -7.918 1.00 0.00 C ATOM 404 O ARG A 25 -0.024 -16.699 -9.134 1.00 0.00 O ATOM 405 CB ARG A 25 1.168 -18.984 -7.394 1.00 0.00 C ATOM 406 CG ARG A 25 -0.046 -19.749 -6.889 1.00 0.00 C ATOM 407 CD ARG A 25 0.093 -20.120 -5.420 1.00 0.00 C ATOM 408 NE ARG A 25 -0.802 -19.344 -4.568 1.00 0.00 N ATOM 409 CZ ARG A 25 -1.739 -19.887 -3.794 1.00 0.00 C ATOM 410 NH1 ARG A 25 -1.916 -21.202 -3.785 1.00 0.00 N ATOM 411 NH2 ARG A 25 -2.502 -19.115 -3.032 1.00 0.00 N ATOM 0 H ARG A 25 1.176 -17.988 -5.116 1.00 0.00 H new ATOM 0 HA ARG A 25 2.019 -17.016 -7.521 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.280 -19.166 -8.463 1.00 0.00 H new ATOM 0 HB3 ARG A 25 2.061 -19.379 -6.908 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.941 -19.143 -7.028 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -0.178 -20.654 -7.482 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -0.118 -21.182 -5.294 1.00 0.00 H new ATOM 0 HD3 ARG A 25 1.123 -19.960 -5.103 1.00 0.00 H new ATOM 0 HE ARG A 25 -0.704 -18.329 -4.565 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -1.333 -21.799 -4.372 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -2.635 -21.616 -3.191 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -2.371 -18.103 -3.038 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -3.220 -19.533 -2.440 1.00 0.00 H new ATOM 425 N ASN A 26 -1.146 -16.605 -7.187 1.00 0.00 N ATOM 426 CA ASN A 26 -2.340 -15.975 -7.729 1.00 0.00 C ATOM 427 C ASN A 26 -2.756 -14.892 -6.745 1.00 0.00 C ATOM 428 O ASN A 26 -3.579 -15.131 -5.864 1.00 0.00 O ATOM 429 CB ASN A 26 -3.466 -17.000 -7.947 1.00 0.00 C ATOM 430 CG ASN A 26 -3.984 -17.622 -6.658 1.00 0.00 C ATOM 431 OD1 ASN A 26 -3.110 -17.780 -5.671 1.00 0.00 O flip ATOM 432 ND2 ASN A 26 -5.163 -17.961 -6.555 1.00 0.00 N flip ATOM 0 H ASN A 26 -1.211 -16.819 -6.192 1.00 0.00 H new ATOM 0 HA ASN A 26 -2.134 -15.543 -8.708 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -4.293 -16.513 -8.464 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -3.103 -17.792 -8.602 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -5.804 -17.823 -7.337 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -5.499 -18.380 -5.688 1.00 0.00 H new ATOM 439 N MET A 27 -2.188 -13.696 -6.919 1.00 0.00 N ATOM 440 CA MET A 27 -2.411 -12.583 -5.999 1.00 0.00 C ATOM 441 C MET A 27 -3.863 -12.458 -5.553 1.00 0.00 C ATOM 442 O MET A 27 -4.653 -11.695 -6.108 1.00 0.00 O ATOM 443 CB MET A 27 -1.906 -11.267 -6.591 1.00 0.00 C ATOM 444 CG MET A 27 -1.790 -11.252 -8.109 1.00 0.00 C ATOM 445 SD MET A 27 -3.331 -11.694 -8.936 1.00 0.00 S ATOM 446 CE MET A 27 -4.293 -10.204 -8.680 1.00 0.00 C ATOM 0 H MET A 27 -1.565 -13.475 -7.696 1.00 0.00 H new ATOM 0 HA MET A 27 -1.830 -12.807 -5.104 1.00 0.00 H new ATOM 0 HB2 MET A 27 -2.578 -10.465 -6.284 1.00 0.00 H new ATOM 0 HB3 MET A 27 -0.928 -11.044 -6.164 1.00 0.00 H new ATOM 0 HG2 MET A 27 -1.481 -10.259 -8.435 1.00 0.00 H new ATOM 0 HG3 MET A 27 -1.007 -11.946 -8.415 1.00 0.00 H new ATOM 0 HE1 MET A 27 -5.278 -10.469 -8.296 1.00 0.00 H new ATOM 0 HE2 MET A 27 -3.784 -9.561 -7.961 1.00 0.00 H new ATOM 0 HE3 MET A 27 -4.402 -9.674 -9.626 1.00 0.00 H new ATOM 456 N ARG A 28 -4.183 -13.240 -4.527 1.00 0.00 N ATOM 457 CA ARG A 28 -5.515 -13.273 -3.935 1.00 0.00 C ATOM 458 C ARG A 28 -5.451 -13.569 -2.428 1.00 0.00 C ATOM 459 O ARG A 28 -6.139 -12.927 -1.634 1.00 0.00 O ATOM 460 CB ARG A 28 -6.378 -14.324 -4.634 1.00 0.00 C ATOM 461 CG ARG A 28 -7.848 -14.258 -4.254 1.00 0.00 C ATOM 462 CD ARG A 28 -8.664 -15.301 -5.002 1.00 0.00 C ATOM 463 NE ARG A 28 -8.487 -15.196 -6.447 1.00 0.00 N ATOM 464 CZ ARG A 28 -9.426 -15.516 -7.333 1.00 0.00 C ATOM 465 NH1 ARG A 28 -10.607 -15.959 -6.924 1.00 0.00 N ATOM 466 NH2 ARG A 28 -9.183 -15.390 -8.629 1.00 0.00 N ATOM 0 H ARG A 28 -3.520 -13.873 -4.080 1.00 0.00 H new ATOM 0 HA ARG A 28 -5.964 -12.289 -4.070 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -6.285 -14.199 -5.713 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -5.994 -15.315 -4.394 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -7.955 -14.412 -3.180 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -8.237 -13.264 -4.473 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -8.370 -16.297 -4.672 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -9.719 -15.182 -4.756 1.00 0.00 H new ATOM 0 HE ARG A 28 -7.591 -14.858 -6.798 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -10.798 -16.055 -5.927 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -11.324 -16.203 -7.607 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -8.276 -15.048 -8.947 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -9.903 -15.635 -9.309 1.00 0.00 H new ATOM 480 N LYS A 29 -4.614 -14.542 -2.044 1.00 0.00 N ATOM 481 CA LYS A 29 -4.471 -14.942 -0.645 1.00 0.00 C ATOM 482 C LYS A 29 -3.055 -15.441 -0.356 1.00 0.00 C ATOM 483 O LYS A 29 -2.633 -16.479 -0.867 1.00 0.00 O ATOM 484 CB LYS A 29 -5.480 -16.041 -0.306 1.00 0.00 C ATOM 485 CG LYS A 29 -6.927 -15.573 -0.305 1.00 0.00 C ATOM 486 CD LYS A 29 -7.193 -14.579 0.814 1.00 0.00 C ATOM 487 CE LYS A 29 -8.623 -14.065 0.772 1.00 0.00 C ATOM 488 NZ LYS A 29 -8.900 -13.103 1.874 1.00 0.00 N ATOM 0 H LYS A 29 -4.024 -15.067 -2.690 1.00 0.00 H new ATOM 0 HA LYS A 29 -4.663 -14.066 -0.025 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -5.372 -16.853 -1.025 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -5.240 -16.450 0.676 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -7.162 -15.113 -1.265 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -7.588 -16.433 -0.194 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -7.004 -15.054 1.777 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -6.501 -13.741 0.730 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -8.807 -13.581 -0.187 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -9.313 -14.906 0.842 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -9.885 -12.776 1.810 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -8.750 -13.572 2.790 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -8.259 -12.288 1.793 1.00 0.00 H new ATOM 502 N VAL A 30 -2.339 -14.690 0.473 1.00 0.00 N ATOM 503 CA VAL A 30 -0.967 -15.013 0.855 1.00 0.00 C ATOM 504 C VAL A 30 -0.801 -16.459 1.307 1.00 0.00 C ATOM 505 O VAL A 30 -1.375 -16.886 2.309 1.00 0.00 O ATOM 506 CB VAL A 30 -0.476 -14.069 1.962 1.00 0.00 C ATOM 507 CG1 VAL A 30 0.936 -14.426 2.376 1.00 0.00 C ATOM 508 CG2 VAL A 30 -0.554 -12.619 1.498 1.00 0.00 C ATOM 0 H VAL A 30 -2.695 -13.836 0.902 1.00 0.00 H new ATOM 0 HA VAL A 30 -0.361 -14.879 -0.041 1.00 0.00 H new ATOM 0 HB VAL A 30 -1.125 -14.185 2.830 1.00 0.00 H new ATOM 0 HG11 VAL A 30 1.268 -13.747 3.161 1.00 0.00 H new ATOM 0 HG12 VAL A 30 0.958 -15.450 2.749 1.00 0.00 H new ATOM 0 HG13 VAL A 30 1.600 -14.339 1.516 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -0.202 -11.963 2.294 1.00 0.00 H new ATOM 0 HG22 VAL A 30 0.071 -12.485 0.615 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -1.587 -12.371 1.252 1.00 0.00 H new ATOM 518 N ARG A 31 0.000 -17.203 0.547 1.00 0.00 N ATOM 519 CA ARG A 31 0.278 -18.602 0.843 1.00 0.00 C ATOM 520 C ARG A 31 1.709 -18.981 0.447 1.00 0.00 C ATOM 521 O ARG A 31 2.484 -19.457 1.277 1.00 0.00 O ATOM 522 CB ARG A 31 -0.724 -19.510 0.126 1.00 0.00 C ATOM 523 CG ARG A 31 -2.128 -19.440 0.706 1.00 0.00 C ATOM 524 CD ARG A 31 -3.027 -20.524 0.133 1.00 0.00 C ATOM 525 NE ARG A 31 -4.386 -20.439 0.664 1.00 0.00 N ATOM 526 CZ ARG A 31 -5.263 -21.438 0.615 1.00 0.00 C ATOM 527 NH1 ARG A 31 -4.927 -22.595 0.059 1.00 0.00 N ATOM 528 NH2 ARG A 31 -6.477 -21.280 1.123 1.00 0.00 N ATOM 0 H ARG A 31 0.471 -16.853 -0.287 1.00 0.00 H new ATOM 0 HA ARG A 31 0.176 -18.741 1.919 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -0.761 -19.236 -0.928 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -0.370 -20.540 0.176 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -2.080 -19.543 1.790 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -2.560 -18.461 0.497 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -3.055 -20.436 -0.953 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -2.607 -21.503 0.363 1.00 0.00 H new ATOM 0 HE ARG A 31 -4.679 -19.563 1.097 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -3.994 -22.721 -0.333 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -5.602 -23.359 0.023 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -6.739 -20.392 1.552 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -7.149 -22.046 1.085 1.00 0.00 H new ATOM 542 N GLY A 32 2.057 -18.765 -0.825 1.00 0.00 N ATOM 543 CA GLY A 32 3.394 -19.101 -1.300 1.00 0.00 C ATOM 544 C GLY A 32 3.930 -18.102 -2.317 1.00 0.00 C ATOM 545 O GLY A 32 3.524 -16.943 -2.309 1.00 0.00 O ATOM 0 H GLY A 32 1.439 -18.365 -1.531 1.00 0.00 H new ATOM 0 HA2 GLY A 32 4.075 -19.148 -0.450 1.00 0.00 H new ATOM 0 HA3 GLY A 32 3.376 -20.094 -1.749 1.00 0.00 H new ATOM 549 N PRO A 33 4.858 -18.528 -3.206 1.00 0.00 N ATOM 550 CA PRO A 33 5.450 -17.659 -4.235 1.00 0.00 C ATOM 551 C PRO A 33 4.427 -16.716 -4.869 1.00 0.00 C ATOM 552 O PRO A 33 3.235 -16.990 -4.839 1.00 0.00 O ATOM 553 CB PRO A 33 5.961 -18.660 -5.265 1.00 0.00 C ATOM 554 CG PRO A 33 6.326 -19.868 -4.472 1.00 0.00 C ATOM 555 CD PRO A 33 5.409 -19.896 -3.274 1.00 0.00 C ATOM 0 HA PRO A 33 6.218 -17.001 -3.827 1.00 0.00 H new ATOM 0 HB2 PRO A 33 5.196 -18.890 -6.007 1.00 0.00 H new ATOM 0 HB3 PRO A 33 6.822 -18.267 -5.806 1.00 0.00 H new ATOM 0 HG2 PRO A 33 6.210 -20.772 -5.069 1.00 0.00 H new ATOM 0 HG3 PRO A 33 7.369 -19.825 -4.159 1.00 0.00 H new ATOM 0 HD2 PRO A 33 4.619 -20.638 -3.394 1.00 0.00 H new ATOM 0 HD3 PRO A 33 5.951 -20.153 -2.364 1.00 0.00 H new ATOM 563 N PRO A 34 4.884 -15.592 -5.461 1.00 0.00 N ATOM 564 CA PRO A 34 4.012 -14.607 -6.088 1.00 0.00 C ATOM 565 C PRO A 34 3.860 -14.806 -7.592 1.00 0.00 C ATOM 566 O PRO A 34 4.232 -15.845 -8.136 1.00 0.00 O ATOM 567 CB PRO A 34 4.756 -13.308 -5.809 1.00 0.00 C ATOM 568 CG PRO A 34 6.208 -13.687 -5.815 1.00 0.00 C ATOM 569 CD PRO A 34 6.290 -15.182 -5.569 1.00 0.00 C ATOM 0 HA PRO A 34 2.993 -14.655 -5.703 1.00 0.00 H new ATOM 0 HB2 PRO A 34 4.540 -12.558 -6.570 1.00 0.00 H new ATOM 0 HB3 PRO A 34 4.462 -12.883 -4.849 1.00 0.00 H new ATOM 0 HG2 PRO A 34 6.667 -13.430 -6.769 1.00 0.00 H new ATOM 0 HG3 PRO A 34 6.750 -13.141 -5.043 1.00 0.00 H new ATOM 0 HD2 PRO A 34 6.796 -15.696 -6.387 1.00 0.00 H new ATOM 0 HD3 PRO A 34 6.845 -15.409 -4.659 1.00 0.00 H new ATOM 577 N VAL A 35 3.310 -13.791 -8.255 1.00 0.00 N ATOM 578 CA VAL A 35 3.098 -13.836 -9.695 1.00 0.00 C ATOM 579 C VAL A 35 3.270 -12.451 -10.335 1.00 0.00 C ATOM 580 O VAL A 35 4.307 -12.168 -10.936 1.00 0.00 O ATOM 581 CB VAL A 35 1.704 -14.416 -10.028 1.00 0.00 C ATOM 582 CG1 VAL A 35 0.656 -13.888 -9.059 1.00 0.00 C ATOM 583 CG2 VAL A 35 1.312 -14.120 -11.470 1.00 0.00 C ATOM 0 H VAL A 35 3.003 -12.925 -7.813 1.00 0.00 H new ATOM 0 HA VAL A 35 3.858 -14.494 -10.116 1.00 0.00 H new ATOM 0 HB VAL A 35 1.756 -15.499 -9.916 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -0.317 -14.309 -9.311 1.00 0.00 H new ATOM 0 HG12 VAL A 35 0.923 -14.176 -8.042 1.00 0.00 H new ATOM 0 HG13 VAL A 35 0.611 -12.801 -9.129 1.00 0.00 H new ATOM 0 HG21 VAL A 35 0.327 -14.541 -11.673 1.00 0.00 H new ATOM 0 HG22 VAL A 35 1.285 -13.042 -11.626 1.00 0.00 H new ATOM 0 HG23 VAL A 35 2.043 -14.566 -12.145 1.00 0.00 H new ATOM 593 N SER A 36 2.254 -11.595 -10.209 1.00 0.00 N ATOM 594 CA SER A 36 2.306 -10.252 -10.783 1.00 0.00 C ATOM 595 C SER A 36 1.551 -9.248 -9.913 1.00 0.00 C ATOM 596 O SER A 36 0.504 -9.566 -9.350 1.00 0.00 O ATOM 597 CB SER A 36 1.718 -10.258 -12.195 1.00 0.00 C ATOM 598 OG SER A 36 0.369 -10.692 -12.184 1.00 0.00 O ATOM 0 H SER A 36 1.387 -11.809 -9.715 1.00 0.00 H new ATOM 0 HA SER A 36 3.352 -9.948 -10.828 1.00 0.00 H new ATOM 0 HB2 SER A 36 1.778 -9.257 -12.621 1.00 0.00 H new ATOM 0 HB3 SER A 36 2.309 -10.913 -12.836 1.00 0.00 H new ATOM 0 HG SER A 36 0.016 -10.685 -13.098 1.00 0.00 H new ATOM 604 N CYS A 37 2.089 -8.034 -9.808 1.00 0.00 N ATOM 605 CA CYS A 37 1.461 -6.982 -9.012 1.00 0.00 C ATOM 606 C CYS A 37 1.132 -5.766 -9.875 1.00 0.00 C ATOM 607 O CYS A 37 -0.035 -5.435 -10.075 1.00 0.00 O ATOM 608 CB CYS A 37 2.370 -6.570 -7.851 1.00 0.00 C ATOM 609 SG CYS A 37 4.126 -6.993 -8.095 1.00 0.00 S ATOM 0 H CYS A 37 2.958 -7.755 -10.264 1.00 0.00 H new ATOM 0 HA CYS A 37 0.530 -7.380 -8.607 1.00 0.00 H new ATOM 0 HB2 CYS A 37 2.284 -5.494 -7.700 1.00 0.00 H new ATOM 0 HB3 CYS A 37 2.015 -7.049 -6.938 1.00 0.00 H new ATOM 614 N ILE A 38 2.167 -5.101 -10.379 1.00 0.00 N ATOM 615 CA ILE A 38 1.998 -3.939 -11.212 1.00 0.00 C ATOM 616 C ILE A 38 1.167 -4.248 -12.457 1.00 0.00 C ATOM 617 O ILE A 38 0.500 -3.368 -13.001 1.00 0.00 O ATOM 618 CB ILE A 38 3.370 -3.392 -11.618 1.00 0.00 C ATOM 619 CG1 ILE A 38 4.044 -4.290 -12.662 1.00 0.00 C ATOM 620 CG2 ILE A 38 4.259 -3.224 -10.395 1.00 0.00 C ATOM 621 CD1 ILE A 38 4.496 -5.637 -12.134 1.00 0.00 C ATOM 0 H ILE A 38 3.140 -5.360 -10.216 1.00 0.00 H new ATOM 0 HA ILE A 38 1.458 -3.188 -10.635 1.00 0.00 H new ATOM 0 HB ILE A 38 3.219 -2.414 -12.074 1.00 0.00 H new ATOM 0 HG12 ILE A 38 3.350 -4.451 -13.487 1.00 0.00 H new ATOM 0 HG13 ILE A 38 4.908 -3.766 -13.071 1.00 0.00 H new ATOM 0 HG21 ILE A 38 5.230 -2.835 -10.702 1.00 0.00 H new ATOM 0 HG22 ILE A 38 3.792 -2.527 -9.699 1.00 0.00 H new ATOM 0 HG23 ILE A 38 4.393 -4.190 -9.907 1.00 0.00 H new ATOM 0 HD11 ILE A 38 4.961 -6.206 -12.939 1.00 0.00 H new ATOM 0 HD12 ILE A 38 5.217 -5.489 -11.330 1.00 0.00 H new ATOM 0 HD13 ILE A 38 3.635 -6.186 -11.753 1.00 0.00 H new ATOM 633 N LYS A 39 1.212 -5.501 -12.902 1.00 0.00 N ATOM 634 CA LYS A 39 0.464 -5.923 -14.080 1.00 0.00 C ATOM 635 C LYS A 39 -0.926 -6.432 -13.705 1.00 0.00 C ATOM 636 O LYS A 39 -1.390 -7.446 -14.228 1.00 0.00 O ATOM 637 CB LYS A 39 1.240 -7.012 -14.820 1.00 0.00 C ATOM 638 CG LYS A 39 2.647 -6.586 -15.205 1.00 0.00 C ATOM 639 CD LYS A 39 3.472 -7.760 -15.703 1.00 0.00 C ATOM 640 CE LYS A 39 3.862 -8.695 -14.570 1.00 0.00 C ATOM 641 NZ LYS A 39 4.677 -9.844 -15.053 1.00 0.00 N ATOM 0 H LYS A 39 1.759 -6.241 -12.463 1.00 0.00 H new ATOM 0 HA LYS A 39 0.338 -5.058 -14.731 1.00 0.00 H new ATOM 0 HB2 LYS A 39 1.295 -7.901 -14.192 1.00 0.00 H new ATOM 0 HB3 LYS A 39 0.693 -7.292 -15.720 1.00 0.00 H new ATOM 0 HG2 LYS A 39 2.597 -5.822 -15.980 1.00 0.00 H new ATOM 0 HG3 LYS A 39 3.139 -6.134 -14.344 1.00 0.00 H new ATOM 0 HD2 LYS A 39 2.904 -8.313 -16.451 1.00 0.00 H new ATOM 0 HD3 LYS A 39 4.371 -7.390 -16.195 1.00 0.00 H new ATOM 0 HE2 LYS A 39 4.425 -8.141 -13.820 1.00 0.00 H new ATOM 0 HE3 LYS A 39 2.962 -9.068 -14.081 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 4.922 -10.458 -14.250 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 4.130 -10.388 -15.750 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 5.548 -9.489 -15.496 1.00 0.00 H new ATOM 655 N ARG A 40 -1.589 -5.722 -12.796 1.00 0.00 N ATOM 656 CA ARG A 40 -2.930 -6.099 -12.358 1.00 0.00 C ATOM 657 C ARG A 40 -3.982 -5.190 -12.986 1.00 0.00 C ATOM 658 O ARG A 40 -4.782 -5.630 -13.812 1.00 0.00 O ATOM 659 CB ARG A 40 -3.036 -6.036 -10.833 1.00 0.00 C ATOM 660 CG ARG A 40 -2.402 -7.223 -10.126 1.00 0.00 C ATOM 661 CD ARG A 40 -2.537 -7.107 -8.615 1.00 0.00 C ATOM 662 NE ARG A 40 -1.873 -5.914 -8.095 1.00 0.00 N ATOM 663 CZ ARG A 40 -1.577 -5.736 -6.810 1.00 0.00 C ATOM 664 NH1 ARG A 40 -1.886 -6.670 -5.920 1.00 0.00 N ATOM 665 NH2 ARG A 40 -0.971 -4.624 -6.415 1.00 0.00 N ATOM 0 H ARG A 40 -1.220 -4.883 -12.349 1.00 0.00 H new ATOM 0 HA ARG A 40 -3.112 -7.123 -12.684 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -2.561 -5.120 -10.482 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -4.088 -5.977 -10.553 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -2.874 -8.145 -10.465 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -1.348 -7.288 -10.395 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -3.593 -7.080 -8.347 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -2.111 -7.993 -8.144 1.00 0.00 H new ATOM 0 HE ARG A 40 -1.622 -5.177 -8.754 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -2.351 -7.527 -6.220 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -1.658 -6.532 -4.935 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -0.731 -3.904 -7.097 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -0.745 -4.489 -5.430 1.00 0.00 H new ATOM 679 N ASP A 41 -3.973 -3.922 -12.588 1.00 0.00 N ATOM 680 CA ASP A 41 -4.924 -2.948 -13.111 1.00 0.00 C ATOM 681 C ASP A 41 -4.243 -1.608 -13.371 1.00 0.00 C ATOM 682 O ASP A 41 -3.678 -1.000 -12.462 1.00 0.00 O ATOM 683 CB ASP A 41 -6.085 -2.764 -12.131 1.00 0.00 C ATOM 684 CG ASP A 41 -6.918 -4.023 -11.979 1.00 0.00 C ATOM 685 OD1 ASP A 41 -6.520 -4.905 -11.188 1.00 0.00 O ATOM 686 OD2 ASP A 41 -7.968 -4.125 -12.649 1.00 0.00 O ATOM 0 H ASP A 41 -3.317 -3.545 -11.904 1.00 0.00 H new ATOM 0 HA ASP A 41 -5.312 -3.326 -14.057 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -5.692 -2.472 -11.157 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -6.722 -1.949 -12.475 1.00 0.00 H new ATOM 691 N SER A 42 -4.298 -1.159 -14.621 1.00 0.00 N ATOM 692 CA SER A 42 -3.687 0.109 -15.008 1.00 0.00 C ATOM 693 C SER A 42 -4.683 1.270 -14.912 1.00 0.00 C ATOM 694 O SER A 42 -4.361 2.309 -14.335 1.00 0.00 O ATOM 695 CB SER A 42 -3.117 0.016 -16.427 1.00 0.00 C ATOM 696 OG SER A 42 -2.130 -0.997 -16.516 1.00 0.00 O ATOM 0 H SER A 42 -4.760 -1.654 -15.384 1.00 0.00 H new ATOM 0 HA SER A 42 -2.874 0.310 -14.310 1.00 0.00 H new ATOM 0 HB2 SER A 42 -3.921 -0.193 -17.132 1.00 0.00 H new ATOM 0 HB3 SER A 42 -2.685 0.975 -16.712 1.00 0.00 H new ATOM 0 HG SER A 42 -1.784 -1.037 -17.432 1.00 0.00 H new ATOM 702 N PRO A 43 -5.905 1.122 -15.476 1.00 0.00 N ATOM 703 CA PRO A 43 -6.920 2.183 -15.430 1.00 0.00 C ATOM 704 C PRO A 43 -7.142 2.717 -14.019 1.00 0.00 C ATOM 705 O PRO A 43 -6.961 3.907 -13.759 1.00 0.00 O ATOM 706 CB PRO A 43 -8.185 1.489 -15.939 1.00 0.00 C ATOM 707 CG PRO A 43 -7.688 0.390 -16.810 1.00 0.00 C ATOM 708 CD PRO A 43 -6.394 -0.071 -16.199 1.00 0.00 C ATOM 0 HA PRO A 43 -6.624 3.051 -16.020 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -8.783 1.101 -15.114 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -8.819 2.179 -16.495 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -8.409 -0.426 -16.858 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -7.534 0.740 -17.831 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -6.547 -0.913 -15.525 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -5.685 -0.397 -16.960 1.00 0.00 H new ATOM 716 N ILE A 44 -7.532 1.829 -13.109 1.00 0.00 N ATOM 717 CA ILE A 44 -7.780 2.212 -11.724 1.00 0.00 C ATOM 718 C ILE A 44 -7.092 1.252 -10.755 1.00 0.00 C ATOM 719 O ILE A 44 -7.110 0.036 -10.950 1.00 0.00 O ATOM 720 CB ILE A 44 -9.292 2.254 -11.418 1.00 0.00 C ATOM 721 CG1 ILE A 44 -9.534 2.689 -9.971 1.00 0.00 C ATOM 722 CG2 ILE A 44 -9.926 0.895 -11.688 1.00 0.00 C ATOM 723 CD1 ILE A 44 -10.996 2.908 -9.639 1.00 0.00 C ATOM 0 H ILE A 44 -7.683 0.840 -13.306 1.00 0.00 H new ATOM 0 HA ILE A 44 -7.365 3.211 -11.588 1.00 0.00 H new ATOM 0 HB ILE A 44 -9.760 2.986 -12.076 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -9.127 1.932 -9.300 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -8.985 3.611 -9.781 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -10.992 0.941 -11.467 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -9.783 0.628 -12.735 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -9.457 0.142 -11.055 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -11.091 3.214 -8.597 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -11.403 3.686 -10.285 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -11.548 1.981 -9.796 1.00 0.00 H new ATOM 735 N GLN A 45 -6.484 1.809 -9.712 1.00 0.00 N ATOM 736 CA GLN A 45 -5.788 1.010 -8.709 1.00 0.00 C ATOM 737 C GLN A 45 -6.245 1.385 -7.303 1.00 0.00 C ATOM 738 O GLN A 45 -6.492 0.518 -6.465 1.00 0.00 O ATOM 739 CB GLN A 45 -4.273 1.205 -8.830 1.00 0.00 C ATOM 740 CG GLN A 45 -3.834 2.660 -8.731 1.00 0.00 C ATOM 741 CD GLN A 45 -2.352 2.806 -8.454 1.00 0.00 C ATOM 742 OE1 GLN A 45 -1.925 2.834 -7.299 1.00 0.00 O ATOM 743 NE2 GLN A 45 -1.557 2.907 -9.512 1.00 0.00 N ATOM 0 H GLN A 45 -6.459 2.814 -9.539 1.00 0.00 H new ATOM 0 HA GLN A 45 -6.029 -0.038 -8.886 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -3.778 0.631 -8.047 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -3.938 0.798 -9.784 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -4.078 3.173 -9.661 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -4.398 3.152 -7.939 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -1.953 2.879 -10.452 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -0.550 3.013 -9.385 1.00 0.00 H new ATOM 752 N CYS A 46 -6.354 2.685 -7.056 1.00 0.00 N ATOM 753 CA CYS A 46 -6.777 3.190 -5.757 1.00 0.00 C ATOM 754 C CYS A 46 -8.282 3.460 -5.748 1.00 0.00 C ATOM 755 O CYS A 46 -8.949 3.314 -6.772 1.00 0.00 O ATOM 756 CB CYS A 46 -5.995 4.467 -5.420 1.00 0.00 C ATOM 757 SG CYS A 46 -6.428 5.223 -3.825 1.00 0.00 S ATOM 0 H CYS A 46 -6.154 3.412 -7.743 1.00 0.00 H new ATOM 0 HA CYS A 46 -6.567 2.436 -4.998 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -4.930 4.235 -5.420 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -6.162 5.198 -6.211 1.00 0.00 H new ATOM 762 N ILE A 47 -8.806 3.839 -4.583 1.00 0.00 N ATOM 763 CA ILE A 47 -10.228 4.131 -4.424 1.00 0.00 C ATOM 764 C ILE A 47 -10.776 4.937 -5.602 1.00 0.00 C ATOM 765 O ILE A 47 -11.430 4.385 -6.488 1.00 0.00 O ATOM 766 CB ILE A 47 -10.491 4.909 -3.117 1.00 0.00 C ATOM 767 CG1 ILE A 47 -9.925 4.140 -1.919 1.00 0.00 C ATOM 768 CG2 ILE A 47 -11.981 5.161 -2.936 1.00 0.00 C ATOM 769 CD1 ILE A 47 -9.934 4.933 -0.630 1.00 0.00 C ATOM 0 H ILE A 47 -8.260 3.951 -3.729 1.00 0.00 H new ATOM 0 HA ILE A 47 -10.742 3.171 -4.386 1.00 0.00 H new ATOM 0 HB ILE A 47 -9.987 5.873 -3.179 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -10.503 3.227 -1.778 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -8.902 3.838 -2.143 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -12.147 5.711 -2.009 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -12.356 5.745 -3.776 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -12.508 4.208 -2.892 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -9.519 4.325 0.174 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -9.331 5.833 -0.752 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -10.958 5.213 -0.382 1.00 0.00 H new ATOM 781 N GLN A 48 -10.505 6.239 -5.607 1.00 0.00 N ATOM 782 CA GLN A 48 -10.975 7.111 -6.680 1.00 0.00 C ATOM 783 C GLN A 48 -10.249 8.453 -6.654 1.00 0.00 C ATOM 784 O GLN A 48 -9.367 8.678 -5.826 1.00 0.00 O ATOM 785 CB GLN A 48 -12.485 7.332 -6.562 1.00 0.00 C ATOM 786 CG GLN A 48 -12.907 8.001 -5.262 1.00 0.00 C ATOM 787 CD GLN A 48 -14.411 8.167 -5.152 1.00 0.00 C ATOM 788 OE1 GLN A 48 -15.106 8.315 -6.157 1.00 0.00 O ATOM 789 NE2 GLN A 48 -14.921 8.142 -3.927 1.00 0.00 N ATOM 0 H GLN A 48 -9.964 6.713 -4.883 1.00 0.00 H new ATOM 0 HA GLN A 48 -10.759 6.622 -7.630 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -12.820 7.943 -7.400 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -12.991 6.370 -6.646 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -12.548 7.409 -4.420 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -12.431 8.979 -5.190 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -14.308 8.017 -3.122 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -15.926 8.248 -3.791 1.00 0.00 H new ATOM 798 N ALA A 49 -10.630 9.342 -7.568 1.00 0.00 N ATOM 799 CA ALA A 49 -10.019 10.663 -7.655 1.00 0.00 C ATOM 800 C ALA A 49 -11.082 11.753 -7.734 1.00 0.00 C ATOM 801 O ALA A 49 -11.486 12.264 -6.669 1.00 0.00 O ATOM 802 CB ALA A 49 -9.092 10.738 -8.859 1.00 0.00 C ATOM 803 OXT ALA A 49 -11.502 12.088 -8.863 1.00 0.00 O ATOM 0 H ALA A 49 -11.360 9.170 -8.259 1.00 0.00 H new ATOM 0 HA ALA A 49 -9.434 10.827 -6.750 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -8.643 11.730 -8.911 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -8.306 9.989 -8.761 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -9.662 10.549 -9.769 1.00 0.00 H new