USER MOD reduce.3.24.130724 H: found=0, std=0, add=172, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 168 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 16 HIS : no HE2:sc= -1.19 K(o=-5.7,f=-9.9!) USER MOD Set 1.2: A 27 CYS SG : rot -100:sc= -0.58 USER MOD Set 1.3: A 28 CYS SG : rot -51:sc= -4.18 USER MOD Set 1.4: A 38 CYS SG : rot -132:sc= 0.224 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot -55:sc= 0.314 USER MOD Single : A 24 LYS NZ :NH3+ -165:sc=-0.00566 (180deg=-0.0971) USER MOD Single : A 29 GLN :FLIP amide:sc= -1.53 F(o=-4.6!,f=-1.5) USER MOD Single : A 30 GLN : amide:sc= -0.0049 K(o=-0.0049,f=-2) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 CYS SG : rot 32:sc= 0.287 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 THR OG1 : rot 98:sc= 0.304 USER MOD ----------------------------------------------------------------- ATOM 187 N TYR A 15 -1.982 1.981 -1.585 1.00 0.00 N ATOM 188 CA TYR A 15 -1.028 3.010 -1.981 1.00 0.00 C ATOM 189 C TYR A 15 -1.233 3.411 -3.439 1.00 0.00 C ATOM 190 O TYR A 15 -1.900 2.709 -4.200 1.00 0.00 O ATOM 191 CB TYR A 15 0.404 2.516 -1.773 1.00 0.00 C ATOM 192 CG TYR A 15 0.849 1.499 -2.801 1.00 0.00 C ATOM 193 CD1 TYR A 15 0.552 0.150 -2.648 1.00 0.00 C ATOM 194 CD2 TYR A 15 1.564 1.889 -3.927 1.00 0.00 C ATOM 195 CE1 TYR A 15 0.957 -0.780 -3.584 1.00 0.00 C ATOM 196 CE2 TYR A 15 1.971 0.964 -4.870 1.00 0.00 C ATOM 197 CZ TYR A 15 1.666 -0.370 -4.693 1.00 0.00 C ATOM 198 OH TYR A 15 2.070 -1.294 -5.629 1.00 0.00 O ATOM 0 HA TYR A 15 -1.197 3.886 -1.355 1.00 0.00 H new ATOM 0 HB2 TYR A 15 1.082 3.369 -1.801 1.00 0.00 H new ATOM 0 HB3 TYR A 15 0.487 2.076 -0.779 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -0.005 -0.176 -1.782 1.00 0.00 H new ATOM 0 HD2 TYR A 15 1.806 2.932 -4.068 1.00 0.00 H new ATOM 0 HE1 TYR A 15 0.719 -1.825 -3.448 1.00 0.00 H new ATOM 0 HE2 TYR A 15 2.525 1.284 -5.740 1.00 0.00 H new ATOM 0 HH TYR A 15 2.557 -0.840 -6.348 1.00 0.00 H new ATOM 208 N HIS A 16 -0.654 4.545 -3.822 1.00 0.00 N ATOM 209 CA HIS A 16 -0.771 5.040 -5.188 1.00 0.00 C ATOM 210 C HIS A 16 0.520 4.802 -5.965 1.00 0.00 C ATOM 211 O HIS A 16 1.564 5.371 -5.643 1.00 0.00 O ATOM 212 CB HIS A 16 -1.111 6.531 -5.185 1.00 0.00 C ATOM 213 CG HIS A 16 -2.514 6.826 -4.751 1.00 0.00 C ATOM 214 ND1 HIS A 16 -3.597 6.743 -5.601 1.00 0.00 N ATOM 215 CD2 HIS A 16 -3.008 7.199 -3.549 1.00 0.00 C ATOM 216 CE1 HIS A 16 -4.697 7.057 -4.941 1.00 0.00 C ATOM 217 NE2 HIS A 16 -4.367 7.338 -3.692 1.00 0.00 N ATOM 0 H HIS A 16 -0.099 5.138 -3.205 1.00 0.00 H new ATOM 0 HA HIS A 16 -1.575 4.492 -5.679 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -0.418 7.052 -4.524 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -0.958 6.932 -6.187 1.00 0.00 H new ATOM 0 HD1 HIS A 16 -3.555 6.480 -6.586 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -2.440 7.358 -2.645 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -5.696 7.080 -5.352 1.00 0.00 H new ATOM 225 N SER A 17 0.442 3.958 -6.989 1.00 0.00 N ATOM 226 CA SER A 17 1.606 3.641 -7.809 1.00 0.00 C ATOM 227 C SER A 17 1.787 4.674 -8.916 1.00 0.00 C ATOM 228 O SER A 17 2.077 4.329 -10.061 1.00 0.00 O ATOM 229 CB SER A 17 1.463 2.244 -8.416 1.00 0.00 C ATOM 230 OG SER A 17 2.679 1.818 -9.006 1.00 0.00 O ATOM 0 H SER A 17 -0.415 3.481 -7.271 1.00 0.00 H new ATOM 0 HA SER A 17 2.488 3.662 -7.169 1.00 0.00 H new ATOM 0 HB2 SER A 17 1.163 1.537 -7.643 1.00 0.00 H new ATOM 0 HB3 SER A 17 0.673 2.249 -9.167 1.00 0.00 H new ATOM 0 HG SER A 17 2.973 2.481 -9.665 1.00 0.00 H new ATOM 236 N GLY A 18 1.614 5.945 -8.566 1.00 0.00 N ATOM 237 CA GLY A 18 1.761 7.010 -9.541 1.00 0.00 C ATOM 238 C GLY A 18 2.194 8.318 -8.910 1.00 0.00 C ATOM 239 O GLY A 18 2.305 8.419 -7.688 1.00 0.00 O ATOM 0 H GLY A 18 1.375 6.256 -7.625 1.00 0.00 H new ATOM 0 HA2 GLY A 18 2.493 6.713 -10.292 1.00 0.00 H new ATOM 0 HA3 GLY A 18 0.814 7.157 -10.060 1.00 0.00 H new ATOM 243 N PHE A 19 2.441 9.323 -9.744 1.00 0.00 N ATOM 244 CA PHE A 19 2.866 10.631 -9.260 1.00 0.00 C ATOM 245 C PHE A 19 1.664 11.531 -8.994 1.00 0.00 C ATOM 246 O PHE A 19 0.518 11.138 -9.220 1.00 0.00 O ATOM 247 CB PHE A 19 3.799 11.295 -10.276 1.00 0.00 C ATOM 248 CG PHE A 19 5.050 10.508 -10.546 1.00 0.00 C ATOM 249 CD1 PHE A 19 5.914 10.180 -9.514 1.00 0.00 C ATOM 250 CD2 PHE A 19 5.361 10.097 -11.832 1.00 0.00 C ATOM 251 CE1 PHE A 19 7.065 9.458 -9.760 1.00 0.00 C ATOM 252 CE2 PHE A 19 6.511 9.374 -12.084 1.00 0.00 C ATOM 253 CZ PHE A 19 7.364 9.052 -11.046 1.00 0.00 C ATOM 0 H PHE A 19 2.354 9.256 -10.758 1.00 0.00 H new ATOM 0 HA PHE A 19 3.403 10.486 -8.322 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.260 11.438 -11.213 1.00 0.00 H new ATOM 0 HB3 PHE A 19 4.074 12.285 -9.912 1.00 0.00 H new ATOM 0 HD1 PHE A 19 5.685 10.492 -8.506 1.00 0.00 H new ATOM 0 HD2 PHE A 19 4.697 10.345 -12.647 1.00 0.00 H new ATOM 0 HE1 PHE A 19 7.731 9.211 -8.947 1.00 0.00 H new ATOM 0 HE2 PHE A 19 6.743 9.061 -13.091 1.00 0.00 H new ATOM 0 HZ PHE A 19 8.262 8.484 -11.240 1.00 0.00 H new ATOM 263 N PHE A 20 1.932 12.738 -8.509 1.00 0.00 N ATOM 264 CA PHE A 20 0.871 13.694 -8.209 1.00 0.00 C ATOM 265 C PHE A 20 1.264 15.099 -8.655 1.00 0.00 C ATOM 266 O PHE A 20 2.165 15.714 -8.086 1.00 0.00 O ATOM 267 CB PHE A 20 0.561 13.690 -6.710 1.00 0.00 C ATOM 268 CG PHE A 20 -0.515 14.662 -6.319 1.00 0.00 C ATOM 269 CD1 PHE A 20 -0.223 16.005 -6.142 1.00 0.00 C ATOM 270 CD2 PHE A 20 -1.818 14.231 -6.126 1.00 0.00 C ATOM 271 CE1 PHE A 20 -1.212 16.900 -5.781 1.00 0.00 C ATOM 272 CE2 PHE A 20 -2.811 15.123 -5.766 1.00 0.00 C ATOM 273 CZ PHE A 20 -2.508 16.459 -5.593 1.00 0.00 C ATOM 0 H PHE A 20 2.874 13.078 -8.315 1.00 0.00 H new ATOM 0 HA PHE A 20 -0.021 13.394 -8.758 1.00 0.00 H new ATOM 0 HB2 PHE A 20 0.259 12.686 -6.412 1.00 0.00 H new ATOM 0 HB3 PHE A 20 1.471 13.926 -6.158 1.00 0.00 H new ATOM 0 HD1 PHE A 20 0.788 16.356 -6.288 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -2.060 13.187 -6.258 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -0.972 17.944 -5.646 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -3.823 14.775 -5.620 1.00 0.00 H new ATOM 0 HZ PHE A 20 -3.282 17.158 -5.311 1.00 0.00 H new ATOM 283 N VAL A 21 0.580 15.602 -9.678 1.00 0.00 N ATOM 284 CA VAL A 21 0.856 16.935 -10.201 1.00 0.00 C ATOM 285 C VAL A 21 -0.432 17.645 -10.602 1.00 0.00 C ATOM 286 O VAL A 21 -1.420 17.004 -10.963 1.00 0.00 O ATOM 287 CB VAL A 21 1.798 16.876 -11.419 1.00 0.00 C ATOM 288 CG1 VAL A 21 3.000 15.992 -11.121 1.00 0.00 C ATOM 289 CG2 VAL A 21 1.050 16.378 -12.646 1.00 0.00 C ATOM 0 H VAL A 21 -0.169 15.106 -10.161 1.00 0.00 H new ATOM 0 HA VAL A 21 1.342 17.495 -9.402 1.00 0.00 H new ATOM 0 HB VAL A 21 2.160 17.883 -11.627 1.00 0.00 H new ATOM 0 HG11 VAL A 21 3.654 15.962 -11.992 1.00 0.00 H new ATOM 0 HG12 VAL A 21 3.547 16.397 -10.270 1.00 0.00 H new ATOM 0 HG13 VAL A 21 2.661 14.983 -10.887 1.00 0.00 H new ATOM 0 HG21 VAL A 21 1.730 16.342 -13.497 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.658 15.379 -12.453 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.225 17.055 -12.869 1.00 0.00 H new ATOM 299 N ASP A 22 -0.415 18.971 -10.537 1.00 0.00 N ATOM 300 CA ASP A 22 -1.581 19.770 -10.895 1.00 0.00 C ATOM 301 C ASP A 22 -2.760 19.451 -9.981 1.00 0.00 C ATOM 302 O ASP A 22 -3.910 19.432 -10.417 1.00 0.00 O ATOM 303 CB ASP A 22 -1.968 19.519 -12.354 1.00 0.00 C ATOM 304 CG ASP A 22 -1.176 20.378 -13.319 1.00 0.00 C ATOM 305 OD1 ASP A 22 0.043 20.540 -13.104 1.00 0.00 O ATOM 306 OD2 ASP A 22 -1.774 20.888 -14.290 1.00 0.00 O ATOM 0 H ASP A 22 0.394 19.516 -10.239 1.00 0.00 H new ATOM 0 HA ASP A 22 -1.323 20.822 -10.771 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -1.809 18.468 -12.593 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -3.032 19.718 -12.484 1.00 0.00 H new ATOM 311 N GLY A 23 -2.464 19.199 -8.710 1.00 0.00 N ATOM 312 CA GLY A 23 -3.510 18.883 -7.754 1.00 0.00 C ATOM 313 C GLY A 23 -4.275 17.628 -8.126 1.00 0.00 C ATOM 314 O GLY A 23 -5.507 17.617 -8.116 1.00 0.00 O ATOM 0 H GLY A 23 -1.520 19.208 -8.325 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -3.068 18.756 -6.766 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.203 19.721 -7.688 1.00 0.00 H new ATOM 318 N LYS A 24 -3.545 16.568 -8.455 1.00 0.00 N ATOM 319 CA LYS A 24 -4.162 15.302 -8.832 1.00 0.00 C ATOM 320 C LYS A 24 -3.105 14.220 -9.032 1.00 0.00 C ATOM 321 O LYS A 24 -1.930 14.520 -9.249 1.00 0.00 O ATOM 322 CB LYS A 24 -4.982 15.472 -10.114 1.00 0.00 C ATOM 323 CG LYS A 24 -4.191 16.061 -11.268 1.00 0.00 C ATOM 324 CD LYS A 24 -4.795 15.681 -12.609 1.00 0.00 C ATOM 325 CE LYS A 24 -4.214 14.377 -13.134 1.00 0.00 C ATOM 326 NZ LYS A 24 -2.822 14.551 -13.633 1.00 0.00 N ATOM 0 H LYS A 24 -2.525 16.560 -8.468 1.00 0.00 H new ATOM 0 HA LYS A 24 -4.824 14.994 -8.023 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -5.378 14.502 -10.414 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -5.838 16.114 -9.906 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -4.163 17.147 -11.175 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -3.160 15.711 -11.220 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -5.876 15.584 -12.508 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -4.613 16.478 -13.330 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -4.225 13.629 -12.341 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -4.843 13.997 -13.939 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -2.553 13.726 -14.206 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -2.767 15.410 -14.217 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -2.172 14.639 -12.826 1.00 0.00 H new ATOM 340 N PHE A 25 -3.530 12.963 -8.961 1.00 0.00 N ATOM 341 CA PHE A 25 -2.620 11.837 -9.134 1.00 0.00 C ATOM 342 C PHE A 25 -2.518 11.443 -10.605 1.00 0.00 C ATOM 343 O PHE A 25 -3.373 11.799 -11.416 1.00 0.00 O ATOM 344 CB PHE A 25 -3.090 10.640 -8.305 1.00 0.00 C ATOM 345 CG PHE A 25 -2.604 10.667 -6.885 1.00 0.00 C ATOM 346 CD1 PHE A 25 -1.270 10.434 -6.591 1.00 0.00 C ATOM 347 CD2 PHE A 25 -3.480 10.926 -5.843 1.00 0.00 C ATOM 348 CE1 PHE A 25 -0.819 10.459 -5.284 1.00 0.00 C ATOM 349 CE2 PHE A 25 -3.035 10.952 -4.534 1.00 0.00 C ATOM 350 CZ PHE A 25 -1.703 10.717 -4.256 1.00 0.00 C ATOM 0 H PHE A 25 -4.499 12.698 -8.785 1.00 0.00 H new ATOM 0 HA PHE A 25 -1.633 12.143 -8.788 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -4.180 10.612 -8.307 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -2.747 9.721 -8.781 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -0.575 10.231 -7.392 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -4.523 11.110 -6.056 1.00 0.00 H new ATOM 0 HE1 PHE A 25 0.223 10.277 -5.068 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -3.728 11.156 -3.731 1.00 0.00 H new ATOM 0 HZ PHE A 25 -1.353 10.735 -3.234 1.00 0.00 H new ATOM 360 N LEU A 26 -1.465 10.706 -10.942 1.00 0.00 N ATOM 361 CA LEU A 26 -1.250 10.262 -12.314 1.00 0.00 C ATOM 362 C LEU A 26 -1.569 8.777 -12.464 1.00 0.00 C ATOM 363 O LEU A 26 -1.441 8.211 -13.549 1.00 0.00 O ATOM 364 CB LEU A 26 0.197 10.528 -12.736 1.00 0.00 C ATOM 365 CG LEU A 26 0.522 11.966 -13.147 1.00 0.00 C ATOM 366 CD1 LEU A 26 0.374 12.906 -11.962 1.00 0.00 C ATOM 367 CD2 LEU A 26 1.926 12.050 -13.726 1.00 0.00 C ATOM 0 H LEU A 26 -0.747 10.404 -10.284 1.00 0.00 H new ATOM 0 HA LEU A 26 -1.922 10.826 -12.961 1.00 0.00 H new ATOM 0 HB2 LEU A 26 0.852 10.250 -11.911 1.00 0.00 H new ATOM 0 HB3 LEU A 26 0.438 9.869 -13.570 1.00 0.00 H new ATOM 0 HG LEU A 26 -0.186 12.273 -13.917 1.00 0.00 H new ATOM 0 HD11 LEU A 26 0.609 13.924 -12.273 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -0.651 12.867 -11.593 1.00 0.00 H new ATOM 0 HD13 LEU A 26 1.057 12.602 -11.169 1.00 0.00 H new ATOM 0 HD21 LEU A 26 2.140 13.080 -14.013 1.00 0.00 H new ATOM 0 HD22 LEU A 26 2.648 11.724 -12.978 1.00 0.00 H new ATOM 0 HD23 LEU A 26 1.997 11.407 -14.603 1.00 0.00 H new ATOM 379 N CYS A 27 -1.987 8.155 -11.367 1.00 0.00 N ATOM 380 CA CYS A 27 -2.327 6.737 -11.375 1.00 0.00 C ATOM 381 C CYS A 27 -3.834 6.540 -11.508 1.00 0.00 C ATOM 382 O CYS A 27 -4.297 5.712 -12.293 1.00 0.00 O ATOM 383 CB CYS A 27 -1.824 6.063 -10.097 1.00 0.00 C ATOM 384 SG CYS A 27 -2.079 7.050 -8.587 1.00 0.00 S ATOM 0 H CYS A 27 -2.098 8.610 -10.461 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.841 6.277 -12.235 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.329 5.104 -9.981 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.760 5.852 -10.205 1.00 0.00 H new ATOM 0 HG CYS A 27 -0.969 7.644 -8.264 1.00 0.00 H new ATOM 389 N CYS A 28 -4.596 7.306 -10.734 1.00 0.00 N ATOM 390 CA CYS A 28 -6.051 7.217 -10.763 1.00 0.00 C ATOM 391 C CYS A 28 -6.674 8.588 -11.010 1.00 0.00 C ATOM 392 O CYS A 28 -7.844 8.814 -10.697 1.00 0.00 O ATOM 393 CB CYS A 28 -6.574 6.635 -9.449 1.00 0.00 C ATOM 394 SG CYS A 28 -5.852 7.396 -7.960 1.00 0.00 S ATOM 0 H CYS A 28 -4.229 7.996 -10.078 1.00 0.00 H new ATOM 0 HA CYS A 28 -6.334 6.556 -11.582 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -7.657 6.755 -9.417 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -6.371 5.564 -9.432 1.00 0.00 H new ATOM 0 HG CYS A 28 -4.555 7.387 -8.053 1.00 0.00 H new ATOM 399 N GLN A 29 -5.887 9.498 -11.572 1.00 0.00 N ATOM 400 CA GLN A 29 -6.362 10.847 -11.859 1.00 0.00 C ATOM 401 C GLN A 29 -7.233 11.371 -10.723 1.00 0.00 C ATOM 402 O GLN A 29 -8.230 12.052 -10.957 1.00 0.00 O ATOM 403 CB GLN A 29 -7.150 10.864 -13.171 1.00 0.00 C ATOM 404 CG GLN A 29 -6.464 10.115 -14.303 1.00 0.00 C ATOM 405 CD GLN A 29 -4.952 10.185 -14.217 1.00 0.00 C ATOM 406 OE1 GLN A 29 -4.429 11.377 -13.953 1.00 0.00 O flip ATOM 407 NE2 GLN A 29 -4.261 9.181 -14.388 1.00 0.00 N flip ATOM 0 H GLN A 29 -4.917 9.327 -11.838 1.00 0.00 H new ATOM 0 HA GLN A 29 -5.493 11.498 -11.956 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -8.133 10.426 -13.000 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -7.310 11.898 -13.475 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -6.777 9.071 -14.285 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -6.789 10.529 -15.257 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -4.705 8.285 -14.589 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -3.245 9.245 -14.329 1.00 0.00 H new ATOM 416 N GLN A 30 -6.849 11.047 -9.492 1.00 0.00 N ATOM 417 CA GLN A 30 -7.595 11.486 -8.319 1.00 0.00 C ATOM 418 C GLN A 30 -7.418 12.983 -8.089 1.00 0.00 C ATOM 419 O GLN A 30 -6.427 13.574 -8.517 1.00 0.00 O ATOM 420 CB GLN A 30 -7.143 10.710 -7.081 1.00 0.00 C ATOM 421 CG GLN A 30 -7.928 9.428 -6.847 1.00 0.00 C ATOM 422 CD GLN A 30 -9.295 9.683 -6.241 1.00 0.00 C ATOM 423 OE1 GLN A 30 -9.690 10.831 -6.035 1.00 0.00 O ATOM 424 NE2 GLN A 30 -10.024 8.612 -5.956 1.00 0.00 N ATOM 0 H GLN A 30 -6.026 10.482 -9.282 1.00 0.00 H new ATOM 0 HA GLN A 30 -8.652 11.288 -8.497 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -6.085 10.466 -7.181 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -7.240 11.351 -6.205 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -8.047 8.901 -7.794 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -7.359 8.773 -6.187 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -9.656 7.680 -6.144 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -10.953 8.721 -5.549 1.00 0.00 H new ATOM 433 N SER A 31 -8.385 13.591 -7.408 1.00 0.00 N ATOM 434 CA SER A 31 -8.337 15.020 -7.124 1.00 0.00 C ATOM 435 C SER A 31 -8.263 15.273 -5.621 1.00 0.00 C ATOM 436 O SER A 31 -8.972 16.126 -5.088 1.00 0.00 O ATOM 437 CB SER A 31 -9.564 15.720 -7.711 1.00 0.00 C ATOM 438 OG SER A 31 -10.762 15.183 -7.176 1.00 0.00 O ATOM 0 H SER A 31 -9.211 13.116 -7.043 1.00 0.00 H new ATOM 0 HA SER A 31 -7.439 15.428 -7.588 1.00 0.00 H new ATOM 0 HB2 SER A 31 -9.514 16.788 -7.499 1.00 0.00 H new ATOM 0 HB3 SER A 31 -9.565 15.610 -8.795 1.00 0.00 H new ATOM 0 HG SER A 31 -11.532 15.648 -7.566 1.00 0.00 H new ATOM 444 N CYS A 32 -7.400 14.525 -4.943 1.00 0.00 N ATOM 445 CA CYS A 32 -7.233 14.665 -3.502 1.00 0.00 C ATOM 446 C CYS A 32 -5.840 14.214 -3.069 1.00 0.00 C ATOM 447 O CYS A 32 -5.203 13.399 -3.738 1.00 0.00 O ATOM 448 CB CYS A 32 -8.296 13.851 -2.761 1.00 0.00 C ATOM 449 SG CYS A 32 -9.826 14.774 -2.410 1.00 0.00 S ATOM 0 H CYS A 32 -6.805 13.815 -5.369 1.00 0.00 H new ATOM 0 HA CYS A 32 -7.351 15.719 -3.250 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -8.543 12.971 -3.354 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -7.875 13.494 -1.821 1.00 0.00 H new ATOM 0 HG CYS A 32 -10.032 15.646 -3.352 1.00 0.00 H new ATOM 454 N LYS A 33 -5.372 14.751 -1.947 1.00 0.00 N ATOM 455 CA LYS A 33 -4.056 14.404 -1.424 1.00 0.00 C ATOM 456 C LYS A 33 -4.119 13.123 -0.598 1.00 0.00 C ATOM 457 O LYS A 33 -3.273 12.241 -0.737 1.00 0.00 O ATOM 458 CB LYS A 33 -3.508 15.548 -0.568 1.00 0.00 C ATOM 459 CG LYS A 33 -2.695 16.562 -1.355 1.00 0.00 C ATOM 460 CD LYS A 33 -2.475 17.838 -0.560 1.00 0.00 C ATOM 461 CE LYS A 33 -1.267 18.609 -1.069 1.00 0.00 C ATOM 462 NZ LYS A 33 -1.328 20.048 -0.690 1.00 0.00 N ATOM 0 H LYS A 33 -5.885 15.428 -1.382 1.00 0.00 H new ATOM 0 HA LYS A 33 -3.389 14.238 -2.270 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -4.340 16.059 -0.084 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -2.885 15.132 0.224 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -1.731 16.128 -1.623 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -3.209 16.797 -2.287 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -3.363 18.466 -0.625 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -2.335 17.593 0.493 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -0.357 18.165 -0.666 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -1.211 18.521 -2.154 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -0.487 20.539 -1.055 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -2.184 20.478 -1.096 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -1.356 20.133 0.346 1.00 0.00 H new ATOM 476 N ALA A 34 -5.129 13.026 0.261 1.00 0.00 N ATOM 477 CA ALA A 34 -5.304 11.851 1.105 1.00 0.00 C ATOM 478 C ALA A 34 -6.238 10.839 0.451 1.00 0.00 C ATOM 479 O ALA A 34 -7.038 10.192 1.126 1.00 0.00 O ATOM 480 CB ALA A 34 -5.838 12.258 2.471 1.00 0.00 C ATOM 0 H ALA A 34 -5.838 13.748 0.390 1.00 0.00 H new ATOM 0 HA ALA A 34 -4.330 11.378 1.233 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -5.964 11.371 3.091 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -5.133 12.938 2.949 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -6.800 12.757 2.352 1.00 0.00 H new ATOM 486 N ALA A 35 -6.131 10.708 -0.867 1.00 0.00 N ATOM 487 CA ALA A 35 -6.965 9.773 -1.612 1.00 0.00 C ATOM 488 C ALA A 35 -6.563 8.331 -1.326 1.00 0.00 C ATOM 489 O ALA A 35 -5.407 8.030 -1.031 1.00 0.00 O ATOM 490 CB ALA A 35 -6.876 10.061 -3.104 1.00 0.00 C ATOM 0 H ALA A 35 -5.475 11.238 -1.441 1.00 0.00 H new ATOM 0 HA ALA A 35 -7.997 9.906 -1.287 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -7.503 9.356 -3.649 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -7.218 11.077 -3.299 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -5.842 9.957 -3.434 1.00 0.00 H new ATOM 496 N PRO A 36 -7.541 7.415 -1.412 1.00 0.00 N ATOM 497 CA PRO A 36 -7.312 5.988 -1.165 1.00 0.00 C ATOM 498 C PRO A 36 -6.472 5.338 -2.258 1.00 0.00 C ATOM 499 O PRO A 36 -6.717 5.541 -3.446 1.00 0.00 O ATOM 500 CB PRO A 36 -8.725 5.400 -1.155 1.00 0.00 C ATOM 501 CG PRO A 36 -9.532 6.338 -1.984 1.00 0.00 C ATOM 502 CD PRO A 36 -8.942 7.703 -1.758 1.00 0.00 C ATOM 0 HA PRO A 36 -6.757 5.817 -0.242 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -8.737 4.393 -1.571 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -9.118 5.330 -0.141 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -9.488 6.064 -3.038 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -10.582 6.313 -1.691 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -9.016 8.326 -2.650 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -9.453 8.234 -0.955 1.00 0.00 H new ATOM 510 N GLY A 37 -5.479 4.553 -1.847 1.00 0.00 N ATOM 511 CA GLY A 37 -4.618 3.885 -2.805 1.00 0.00 C ATOM 512 C GLY A 37 -5.402 3.154 -3.877 1.00 0.00 C ATOM 513 O GLY A 37 -6.084 2.168 -3.595 1.00 0.00 O ATOM 0 H GLY A 37 -5.256 4.369 -0.869 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -3.964 4.619 -3.275 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -3.977 3.176 -2.281 1.00 0.00 H new ATOM 517 N CYS A 38 -5.305 3.638 -5.111 1.00 0.00 N ATOM 518 CA CYS A 38 -6.011 3.026 -6.230 1.00 0.00 C ATOM 519 C CYS A 38 -5.464 1.632 -6.522 1.00 0.00 C ATOM 520 O CYS A 38 -6.117 0.821 -7.180 1.00 0.00 O ATOM 521 CB CYS A 38 -5.892 3.904 -7.477 1.00 0.00 C ATOM 522 SG CYS A 38 -4.177 4.209 -8.010 1.00 0.00 S ATOM 0 H CYS A 38 -4.744 4.452 -5.361 1.00 0.00 H new ATOM 0 HA CYS A 38 -7.062 2.935 -5.957 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -6.437 3.431 -8.294 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -6.376 4.861 -7.282 1.00 0.00 H new ATOM 0 HG CYS A 38 -4.011 5.479 -8.231 1.00 0.00 H new ATOM 527 N THR A 39 -4.261 1.358 -6.027 1.00 0.00 N ATOM 528 CA THR A 39 -3.625 0.064 -6.234 1.00 0.00 C ATOM 529 C THR A 39 -4.330 -1.030 -5.441 1.00 0.00 C ATOM 530 O THR A 39 -4.275 -1.051 -4.210 1.00 0.00 O ATOM 531 CB THR A 39 -2.138 0.097 -5.831 1.00 0.00 C ATOM 532 OG1 THR A 39 -1.446 1.091 -6.595 1.00 0.00 O ATOM 533 CG2 THR A 39 -1.488 -1.261 -6.050 1.00 0.00 C ATOM 0 H THR A 39 -3.707 2.017 -5.479 1.00 0.00 H new ATOM 0 HA THR A 39 -3.701 -0.157 -7.299 1.00 0.00 H new ATOM 0 HB THR A 39 -2.077 0.345 -4.771 1.00 0.00 H new ATOM 0 HG1 THR A 39 -1.362 1.911 -6.065 1.00 0.00 H new ATOM 0 HG21 THR A 39 -0.439 -1.213 -5.759 1.00 0.00 H new ATOM 0 HG22 THR A 39 -1.999 -2.011 -5.446 1.00 0.00 H new ATOM 0 HG23 THR A 39 -1.560 -1.533 -7.103 1.00 0.00 H new