USER MOD reduce.3.24.130724 H: found=0, std=0, add=374, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 375 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 20 ASN : amide:sc= -14! C(o=-14!,f=-13!) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 SER OG : rot 10:sc= 1.28 USER MOD Single : A 44 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00459) USER MOD Single : A 45 GLN : amide:sc= -0.187 K(o=-0.19,f=-2.2!) USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00901) USER MOD Single : A 54 GLN : amide:sc= -0.0293 K(o=-0.029,f=-1.1) USER MOD Single : A 55 CYS SG : rot 180:sc= 0 USER MOD Single : A 59 HIS : no HD1:sc= -0.214 X(o=-0.21,f=-0.42) USER MOD ----------------------------------------------------------------- ATOM 203 N VAL A 17 2.235 8.504 -0.583 1.00 0.00 N ATOM 204 CA VAL A 17 2.850 8.125 0.683 1.00 0.00 C ATOM 205 C VAL A 17 4.356 7.942 0.530 1.00 0.00 C ATOM 206 O VAL A 17 5.140 8.513 1.287 1.00 0.00 O ATOM 207 CB VAL A 17 2.240 6.823 1.235 1.00 0.00 C ATOM 208 CG1 VAL A 17 2.614 5.641 0.353 1.00 0.00 C ATOM 209 CG2 VAL A 17 2.689 6.591 2.670 1.00 0.00 C ATOM 0 HA VAL A 17 2.655 8.936 1.385 1.00 0.00 H new ATOM 0 HB VAL A 17 1.154 6.920 1.229 1.00 0.00 H new ATOM 0 HG11 VAL A 17 2.174 4.730 0.759 1.00 0.00 H new ATOM 0 HG12 VAL A 17 2.238 5.807 -0.656 1.00 0.00 H new ATOM 0 HG13 VAL A 17 3.699 5.538 0.324 1.00 0.00 H new ATOM 0 HG21 VAL A 17 2.249 5.667 3.044 1.00 0.00 H new ATOM 0 HG22 VAL A 17 3.776 6.515 2.703 1.00 0.00 H new ATOM 0 HG23 VAL A 17 2.365 7.425 3.292 1.00 0.00 H new ATOM 219 N GLU A 18 4.753 7.143 -0.456 1.00 0.00 N ATOM 220 CA GLU A 18 6.165 6.885 -0.708 1.00 0.00 C ATOM 221 C GLU A 18 6.394 6.478 -2.160 1.00 0.00 C ATOM 222 O GLU A 18 5.467 6.101 -2.879 1.00 0.00 O ATOM 223 CB GLU A 18 6.681 5.789 0.227 1.00 0.00 C ATOM 224 CG GLU A 18 7.323 6.324 1.497 1.00 0.00 C ATOM 225 CD GLU A 18 7.158 5.384 2.675 1.00 0.00 C ATOM 226 OE1 GLU A 18 6.064 4.800 2.820 1.00 0.00 O ATOM 227 OE2 GLU A 18 8.123 5.233 3.452 1.00 0.00 O ATOM 0 H GLU A 18 4.116 6.664 -1.093 1.00 0.00 H new ATOM 0 HA GLU A 18 6.715 7.806 -0.516 1.00 0.00 H new ATOM 0 HB2 GLU A 18 5.853 5.134 0.497 1.00 0.00 H new ATOM 0 HB3 GLU A 18 7.408 5.179 -0.309 1.00 0.00 H new ATOM 0 HG2 GLU A 18 8.385 6.494 1.319 1.00 0.00 H new ATOM 0 HG3 GLU A 18 6.882 7.290 1.743 1.00 0.00 H new ATOM 234 N PRO A 19 7.657 6.556 -2.605 1.00 0.00 N ATOM 235 CA PRO A 19 8.037 6.200 -3.975 1.00 0.00 C ATOM 236 C PRO A 19 7.935 4.701 -4.235 1.00 0.00 C ATOM 237 O PRO A 19 8.273 4.225 -5.317 1.00 0.00 O ATOM 238 CB PRO A 19 9.494 6.661 -4.070 1.00 0.00 C ATOM 239 CG PRO A 19 9.990 6.638 -2.665 1.00 0.00 C ATOM 240 CD PRO A 19 8.811 6.996 -1.804 1.00 0.00 C ATOM 0 HA PRO A 19 7.380 6.661 -4.713 1.00 0.00 H new ATOM 0 HB2 PRO A 19 10.079 5.998 -4.707 1.00 0.00 H new ATOM 0 HB3 PRO A 19 9.566 7.660 -4.499 1.00 0.00 H new ATOM 0 HG2 PRO A 19 10.379 5.654 -2.404 1.00 0.00 H new ATOM 0 HG3 PRO A 19 10.804 7.349 -2.527 1.00 0.00 H new ATOM 0 HD2 PRO A 19 8.848 6.488 -0.840 1.00 0.00 H new ATOM 0 HD3 PRO A 19 8.773 8.066 -1.599 1.00 0.00 H new ATOM 248 N ASN A 20 7.465 3.963 -3.234 1.00 0.00 N ATOM 249 CA ASN A 20 7.318 2.517 -3.355 1.00 0.00 C ATOM 250 C ASN A 20 5.984 2.158 -4.002 1.00 0.00 C ATOM 251 O ASN A 20 5.421 1.095 -3.738 1.00 0.00 O ATOM 252 CB ASN A 20 7.425 1.856 -1.979 1.00 0.00 C ATOM 253 CG ASN A 20 8.863 1.701 -1.522 1.00 0.00 C ATOM 254 OD1 ASN A 20 9.251 0.657 -0.998 1.00 0.00 O ATOM 255 ND2 ASN A 20 9.662 2.744 -1.720 1.00 0.00 N ATOM 0 H ASN A 20 7.180 4.342 -2.331 1.00 0.00 H new ATOM 0 HA ASN A 20 8.121 2.147 -3.992 1.00 0.00 H new ATOM 0 HB2 ASN A 20 6.877 2.452 -1.249 1.00 0.00 H new ATOM 0 HB3 ASN A 20 6.949 0.876 -2.012 1.00 0.00 H new ATOM 0 HD21 ASN A 20 10.640 2.699 -1.434 1.00 0.00 H new ATOM 0 HD22 ASN A 20 9.297 3.590 -2.158 1.00 0.00 H new ATOM 262 N ASP A 21 5.485 3.050 -4.850 1.00 0.00 N ATOM 263 CA ASP A 21 4.218 2.827 -5.536 1.00 0.00 C ATOM 264 C ASP A 21 4.183 1.444 -6.177 1.00 0.00 C ATOM 265 O ASP A 21 3.145 0.781 -6.194 1.00 0.00 O ATOM 266 CB ASP A 21 3.994 3.902 -6.601 1.00 0.00 C ATOM 267 CG ASP A 21 5.011 3.825 -7.723 1.00 0.00 C ATOM 268 OD1 ASP A 21 4.757 3.096 -8.705 1.00 0.00 O ATOM 269 OD2 ASP A 21 6.059 4.495 -7.620 1.00 0.00 O ATOM 0 H ASP A 21 5.939 3.934 -5.079 1.00 0.00 H new ATOM 0 HA ASP A 21 3.418 2.886 -4.798 1.00 0.00 H new ATOM 0 HB2 ASP A 21 2.991 3.796 -7.015 1.00 0.00 H new ATOM 0 HB3 ASP A 21 4.044 4.886 -6.136 1.00 0.00 H new ATOM 274 N THR A 22 5.324 1.013 -6.706 1.00 0.00 N ATOM 275 CA THR A 22 5.424 -0.291 -7.350 1.00 0.00 C ATOM 276 C THR A 22 4.607 -1.338 -6.602 1.00 0.00 C ATOM 277 O THR A 22 3.976 -2.201 -7.213 1.00 0.00 O ATOM 278 CB THR A 22 6.887 -0.764 -7.437 1.00 0.00 C ATOM 279 OG1 THR A 22 7.571 -0.052 -8.475 1.00 0.00 O ATOM 280 CG2 THR A 22 6.957 -2.259 -7.709 1.00 0.00 C ATOM 0 H THR A 22 6.192 1.548 -6.701 1.00 0.00 H new ATOM 0 HA THR A 22 5.026 -0.176 -8.358 1.00 0.00 H new ATOM 0 HB THR A 22 7.369 -0.562 -6.480 1.00 0.00 H new ATOM 0 HG1 THR A 22 8.501 -0.357 -8.523 1.00 0.00 H new ATOM 0 HG21 THR A 22 8.000 -2.570 -7.766 1.00 0.00 H new ATOM 0 HG22 THR A 22 6.461 -2.799 -6.903 1.00 0.00 H new ATOM 0 HG23 THR A 22 6.460 -2.481 -8.653 1.00 0.00 H new ATOM 288 N LEU A 23 4.622 -1.257 -5.276 1.00 0.00 N ATOM 289 CA LEU A 23 3.881 -2.198 -4.443 1.00 0.00 C ATOM 290 C LEU A 23 2.382 -2.094 -4.706 1.00 0.00 C ATOM 291 O LEU A 23 1.691 -3.106 -4.813 1.00 0.00 O ATOM 292 CB LEU A 23 4.171 -1.938 -2.964 1.00 0.00 C ATOM 293 CG LEU A 23 5.511 -2.456 -2.441 1.00 0.00 C ATOM 294 CD1 LEU A 23 6.628 -2.132 -3.421 1.00 0.00 C ATOM 295 CD2 LEU A 23 5.814 -1.866 -1.071 1.00 0.00 C ATOM 0 H LEU A 23 5.139 -0.549 -4.754 1.00 0.00 H new ATOM 0 HA LEU A 23 4.207 -3.206 -4.698 1.00 0.00 H new ATOM 0 HB2 LEU A 23 4.127 -0.863 -2.789 1.00 0.00 H new ATOM 0 HB3 LEU A 23 3.374 -2.390 -2.373 1.00 0.00 H new ATOM 0 HG LEU A 23 5.445 -3.539 -2.341 1.00 0.00 H new ATOM 0 HD11 LEU A 23 7.574 -2.508 -3.032 1.00 0.00 H new ATOM 0 HD12 LEU A 23 6.418 -2.603 -4.381 1.00 0.00 H new ATOM 0 HD13 LEU A 23 6.694 -1.052 -3.553 1.00 0.00 H new ATOM 0 HD21 LEU A 23 6.771 -2.246 -0.715 1.00 0.00 H new ATOM 0 HD22 LEU A 23 5.860 -0.779 -1.145 1.00 0.00 H new ATOM 0 HD23 LEU A 23 5.028 -2.149 -0.371 1.00 0.00 H new ATOM 307 N GLU A 24 1.889 -0.864 -4.809 1.00 0.00 N ATOM 308 CA GLU A 24 0.472 -0.629 -5.060 1.00 0.00 C ATOM 309 C GLU A 24 -0.068 -1.614 -6.094 1.00 0.00 C ATOM 310 O GLU A 24 -1.216 -2.050 -6.013 1.00 0.00 O ATOM 311 CB GLU A 24 0.247 0.806 -5.541 1.00 0.00 C ATOM 312 CG GLU A 24 -1.209 1.131 -5.829 1.00 0.00 C ATOM 313 CD GLU A 24 -1.650 0.666 -7.203 1.00 0.00 C ATOM 314 OE1 GLU A 24 -0.939 0.960 -8.186 1.00 0.00 O ATOM 315 OE2 GLU A 24 -2.707 0.006 -7.295 1.00 0.00 O ATOM 0 H GLU A 24 2.449 -0.016 -4.723 1.00 0.00 H new ATOM 0 HA GLU A 24 -0.066 -0.779 -4.124 1.00 0.00 H new ATOM 0 HB2 GLU A 24 0.622 1.496 -4.785 1.00 0.00 H new ATOM 0 HB3 GLU A 24 0.833 0.973 -6.445 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -1.838 0.663 -5.072 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -1.360 2.207 -5.748 1.00 0.00 H new ATOM 322 N LYS A 25 0.769 -1.959 -7.067 1.00 0.00 N ATOM 323 CA LYS A 25 0.379 -2.892 -8.117 1.00 0.00 C ATOM 324 C LYS A 25 0.365 -4.325 -7.594 1.00 0.00 C ATOM 325 O LYS A 25 -0.693 -4.943 -7.476 1.00 0.00 O ATOM 326 CB LYS A 25 1.334 -2.781 -9.307 1.00 0.00 C ATOM 327 CG LYS A 25 0.688 -3.118 -10.640 1.00 0.00 C ATOM 328 CD LYS A 25 -0.033 -1.917 -11.228 1.00 0.00 C ATOM 329 CE LYS A 25 -0.728 -2.269 -12.535 1.00 0.00 C ATOM 330 NZ LYS A 25 -1.528 -1.129 -13.062 1.00 0.00 N ATOM 0 H LYS A 25 1.722 -1.606 -7.150 1.00 0.00 H new ATOM 0 HA LYS A 25 -0.628 -2.633 -8.443 1.00 0.00 H new ATOM 0 HB2 LYS A 25 1.730 -1.766 -9.351 1.00 0.00 H new ATOM 0 HB3 LYS A 25 2.182 -3.447 -9.145 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.450 -3.464 -11.338 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -0.018 -3.938 -10.507 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -0.767 -1.546 -10.513 1.00 0.00 H new ATOM 0 HD3 LYS A 25 0.681 -1.111 -11.400 1.00 0.00 H new ATOM 0 HE2 LYS A 25 0.017 -2.563 -13.275 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -1.380 -3.129 -12.380 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -1.986 -1.409 -13.953 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -2.255 -0.865 -12.367 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -0.902 -0.316 -13.234 1.00 0.00 H new ATOM 344 N VAL A 26 1.546 -4.848 -7.281 1.00 0.00 N ATOM 345 CA VAL A 26 1.669 -6.207 -6.768 1.00 0.00 C ATOM 346 C VAL A 26 0.609 -6.494 -5.712 1.00 0.00 C ATOM 347 O VAL A 26 0.083 -7.604 -5.630 1.00 0.00 O ATOM 348 CB VAL A 26 3.063 -6.454 -6.161 1.00 0.00 C ATOM 349 CG1 VAL A 26 3.053 -6.166 -4.667 1.00 0.00 C ATOM 350 CG2 VAL A 26 3.519 -7.879 -6.435 1.00 0.00 C ATOM 0 H VAL A 26 2.432 -4.351 -7.374 1.00 0.00 H new ATOM 0 HA VAL A 26 1.525 -6.879 -7.614 1.00 0.00 H new ATOM 0 HB VAL A 26 3.772 -5.774 -6.633 1.00 0.00 H new ATOM 0 HG11 VAL A 26 4.046 -6.346 -4.255 1.00 0.00 H new ATOM 0 HG12 VAL A 26 2.773 -5.126 -4.499 1.00 0.00 H new ATOM 0 HG13 VAL A 26 2.332 -6.820 -4.175 1.00 0.00 H new ATOM 0 HG21 VAL A 26 4.506 -8.035 -5.999 1.00 0.00 H new ATOM 0 HG22 VAL A 26 2.811 -8.579 -5.992 1.00 0.00 H new ATOM 0 HG23 VAL A 26 3.568 -8.045 -7.511 1.00 0.00 H new ATOM 360 N PHE A 27 0.297 -5.485 -4.905 1.00 0.00 N ATOM 361 CA PHE A 27 -0.701 -5.629 -3.852 1.00 0.00 C ATOM 362 C PHE A 27 -2.006 -6.189 -4.412 1.00 0.00 C ATOM 363 O PHE A 27 -2.591 -7.112 -3.847 1.00 0.00 O ATOM 364 CB PHE A 27 -0.960 -4.280 -3.177 1.00 0.00 C ATOM 365 CG PHE A 27 -2.174 -4.275 -2.293 1.00 0.00 C ATOM 366 CD1 PHE A 27 -3.441 -4.122 -2.834 1.00 0.00 C ATOM 367 CD2 PHE A 27 -2.049 -4.424 -0.921 1.00 0.00 C ATOM 368 CE1 PHE A 27 -4.559 -4.117 -2.022 1.00 0.00 C ATOM 369 CE2 PHE A 27 -3.164 -4.419 -0.105 1.00 0.00 C ATOM 370 CZ PHE A 27 -4.421 -4.266 -0.656 1.00 0.00 C ATOM 0 H PHE A 27 0.721 -4.559 -4.960 1.00 0.00 H new ATOM 0 HA PHE A 27 -0.313 -6.329 -3.112 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -0.087 -4.006 -2.584 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -1.076 -3.515 -3.945 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -3.556 -4.005 -3.902 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -1.069 -4.545 -0.484 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -5.541 -3.997 -2.456 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -3.053 -4.535 0.963 1.00 0.00 H new ATOM 0 HZ PHE A 27 -5.294 -4.263 -0.020 1.00 0.00 H new ATOM 380 N VAL A 28 -2.455 -5.622 -5.527 1.00 0.00 N ATOM 381 CA VAL A 28 -3.690 -6.064 -6.165 1.00 0.00 C ATOM 382 C VAL A 28 -3.399 -6.861 -7.432 1.00 0.00 C ATOM 383 O VAL A 28 -4.315 -7.259 -8.151 1.00 0.00 O ATOM 384 CB VAL A 28 -4.596 -4.870 -6.520 1.00 0.00 C ATOM 385 CG1 VAL A 28 -3.837 -3.852 -7.356 1.00 0.00 C ATOM 386 CG2 VAL A 28 -5.844 -5.348 -7.248 1.00 0.00 C ATOM 0 H VAL A 28 -1.983 -4.856 -6.007 1.00 0.00 H new ATOM 0 HA VAL A 28 -4.206 -6.702 -5.448 1.00 0.00 H new ATOM 0 HB VAL A 28 -4.906 -4.383 -5.595 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -4.494 -3.016 -7.597 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -2.977 -3.488 -6.793 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -3.495 -4.321 -8.278 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -6.473 -4.492 -7.492 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -5.556 -5.860 -8.166 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -6.398 -6.035 -6.608 1.00 0.00 H new ATOM 396 N SER A 29 -2.117 -7.091 -7.699 1.00 0.00 N ATOM 397 CA SER A 29 -1.704 -7.838 -8.881 1.00 0.00 C ATOM 398 C SER A 29 -1.406 -9.292 -8.528 1.00 0.00 C ATOM 399 O SER A 29 -1.872 -10.214 -9.198 1.00 0.00 O ATOM 400 CB SER A 29 -0.471 -7.191 -9.514 1.00 0.00 C ATOM 401 OG SER A 29 -0.448 -7.400 -10.915 1.00 0.00 O ATOM 0 H SER A 29 -1.347 -6.771 -7.112 1.00 0.00 H new ATOM 0 HA SER A 29 -2.524 -7.818 -9.599 1.00 0.00 H new ATOM 0 HB2 SER A 29 -0.469 -6.122 -9.303 1.00 0.00 H new ATOM 0 HB3 SER A 29 0.432 -7.606 -9.066 1.00 0.00 H new ATOM 0 HG SER A 29 0.349 -6.975 -11.296 1.00 0.00 H new ATOM 407 N VAL A 30 -0.625 -9.489 -7.470 1.00 0.00 N ATOM 408 CA VAL A 30 -0.264 -10.830 -7.026 1.00 0.00 C ATOM 409 C VAL A 30 -0.996 -11.199 -5.741 1.00 0.00 C ATOM 410 O VAL A 30 -1.533 -12.300 -5.612 1.00 0.00 O ATOM 411 CB VAL A 30 1.253 -10.955 -6.794 1.00 0.00 C ATOM 412 CG1 VAL A 30 2.022 -10.217 -7.879 1.00 0.00 C ATOM 413 CG2 VAL A 30 1.625 -10.433 -5.415 1.00 0.00 C ATOM 0 H VAL A 30 -0.231 -8.737 -6.905 1.00 0.00 H new ATOM 0 HA VAL A 30 -0.560 -11.516 -7.819 1.00 0.00 H new ATOM 0 HB VAL A 30 1.525 -12.009 -6.844 1.00 0.00 H new ATOM 0 HG11 VAL A 30 3.092 -10.317 -7.698 1.00 0.00 H new ATOM 0 HG12 VAL A 30 1.777 -10.643 -8.852 1.00 0.00 H new ATOM 0 HG13 VAL A 30 1.748 -9.162 -7.865 1.00 0.00 H new ATOM 0 HG21 VAL A 30 2.701 -10.529 -5.268 1.00 0.00 H new ATOM 0 HG22 VAL A 30 1.340 -9.384 -5.334 1.00 0.00 H new ATOM 0 HG23 VAL A 30 1.102 -11.011 -4.654 1.00 0.00 H new ATOM 423 N THR A 31 -1.015 -10.270 -4.790 1.00 0.00 N ATOM 424 CA THR A 31 -1.680 -10.497 -3.513 1.00 0.00 C ATOM 425 C THR A 31 -1.683 -9.232 -2.662 1.00 0.00 C ATOM 426 O THR A 31 -0.746 -8.435 -2.713 1.00 0.00 O ATOM 427 CB THR A 31 -1.005 -11.633 -2.722 1.00 0.00 C ATOM 428 OG1 THR A 31 -1.735 -11.891 -1.517 1.00 0.00 O ATOM 429 CG2 THR A 31 0.434 -11.275 -2.382 1.00 0.00 C ATOM 0 H THR A 31 -0.577 -9.353 -4.880 1.00 0.00 H new ATOM 0 HA THR A 31 -2.708 -10.782 -3.738 1.00 0.00 H new ATOM 0 HB THR A 31 -1.003 -12.528 -3.344 1.00 0.00 H new ATOM 0 HG1 THR A 31 -1.301 -12.616 -1.020 1.00 0.00 H new ATOM 0 HG21 THR A 31 0.890 -12.092 -1.823 1.00 0.00 H new ATOM 0 HG22 THR A 31 0.994 -11.107 -3.302 1.00 0.00 H new ATOM 0 HG23 THR A 31 0.450 -10.369 -1.777 1.00 0.00 H new ATOM 437 N LYS A 32 -2.741 -9.054 -1.879 1.00 0.00 N ATOM 438 CA LYS A 32 -2.866 -7.886 -1.014 1.00 0.00 C ATOM 439 C LYS A 32 -2.060 -8.071 0.268 1.00 0.00 C ATOM 440 O LYS A 32 -1.561 -7.103 0.844 1.00 0.00 O ATOM 441 CB LYS A 32 -4.336 -7.633 -0.673 1.00 0.00 C ATOM 442 CG LYS A 32 -5.216 -7.424 -1.893 1.00 0.00 C ATOM 443 CD LYS A 32 -6.687 -7.596 -1.556 1.00 0.00 C ATOM 444 CE LYS A 32 -7.580 -6.995 -2.631 1.00 0.00 C ATOM 445 NZ LYS A 32 -7.887 -7.975 -3.709 1.00 0.00 N ATOM 0 H LYS A 32 -3.525 -9.704 -1.825 1.00 0.00 H new ATOM 0 HA LYS A 32 -2.471 -7.023 -1.550 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -4.718 -8.478 -0.100 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -4.405 -6.755 -0.031 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -5.049 -6.425 -2.296 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -4.935 -8.133 -2.671 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -6.914 -8.656 -1.444 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -6.900 -7.122 -0.598 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -8.510 -6.649 -2.179 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -7.091 -6.122 -3.063 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -8.498 -7.527 -4.422 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -7.002 -8.286 -4.158 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -8.376 -8.797 -3.302 1.00 0.00 H new ATOM 459 N TYR A 33 -1.936 -9.317 0.709 1.00 0.00 N ATOM 460 CA TYR A 33 -1.191 -9.628 1.924 1.00 0.00 C ATOM 461 C TYR A 33 0.051 -10.455 1.605 1.00 0.00 C ATOM 462 O TYR A 33 0.062 -11.679 1.731 1.00 0.00 O ATOM 463 CB TYR A 33 -2.081 -10.383 2.913 1.00 0.00 C ATOM 464 CG TYR A 33 -2.838 -9.479 3.859 1.00 0.00 C ATOM 465 CD1 TYR A 33 -3.890 -8.693 3.408 1.00 0.00 C ATOM 466 CD2 TYR A 33 -2.501 -9.412 5.206 1.00 0.00 C ATOM 467 CE1 TYR A 33 -4.584 -7.864 4.268 1.00 0.00 C ATOM 468 CE2 TYR A 33 -3.190 -8.588 6.074 1.00 0.00 C ATOM 469 CZ TYR A 33 -4.230 -7.816 5.601 1.00 0.00 C ATOM 470 OH TYR A 33 -4.920 -6.993 6.462 1.00 0.00 O ATOM 0 H TYR A 33 -2.342 -10.129 0.244 1.00 0.00 H new ATOM 0 HA TYR A 33 -0.873 -8.688 2.376 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -2.794 -10.991 2.356 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -1.464 -11.068 3.494 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -4.171 -8.730 2.366 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -1.687 -10.015 5.580 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -5.398 -7.258 3.900 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -2.916 -8.548 7.118 1.00 0.00 H new ATOM 0 HH TYR A 33 -4.547 -7.077 7.364 1.00 0.00 H new ATOM 480 N PRO A 34 1.124 -9.769 1.183 1.00 0.00 N ATOM 481 CA PRO A 34 2.392 -10.419 0.839 1.00 0.00 C ATOM 482 C PRO A 34 3.109 -10.978 2.063 1.00 0.00 C ATOM 483 O PRO A 34 2.715 -10.713 3.199 1.00 0.00 O ATOM 484 CB PRO A 34 3.210 -9.288 0.210 1.00 0.00 C ATOM 485 CG PRO A 34 2.646 -8.040 0.798 1.00 0.00 C ATOM 486 CD PRO A 34 1.182 -8.308 1.010 1.00 0.00 C ATOM 0 HA PRO A 34 2.245 -11.275 0.181 1.00 0.00 H new ATOM 0 HB2 PRO A 34 4.270 -9.390 0.441 1.00 0.00 H new ATOM 0 HB3 PRO A 34 3.119 -9.290 -0.876 1.00 0.00 H new ATOM 0 HG2 PRO A 34 3.138 -7.795 1.739 1.00 0.00 H new ATOM 0 HG3 PRO A 34 2.795 -7.192 0.130 1.00 0.00 H new ATOM 0 HD2 PRO A 34 0.800 -7.784 1.886 1.00 0.00 H new ATOM 0 HD3 PRO A 34 0.586 -7.980 0.158 1.00 0.00 H new ATOM 494 N ASP A 35 4.162 -11.751 1.825 1.00 0.00 N ATOM 495 CA ASP A 35 4.935 -12.346 2.909 1.00 0.00 C ATOM 496 C ASP A 35 6.431 -12.155 2.679 1.00 0.00 C ATOM 497 O ASP A 35 6.864 -11.858 1.566 1.00 0.00 O ATOM 498 CB ASP A 35 4.612 -13.836 3.035 1.00 0.00 C ATOM 499 CG ASP A 35 3.133 -14.124 2.873 1.00 0.00 C ATOM 500 OD1 ASP A 35 2.634 -14.043 1.731 1.00 0.00 O ATOM 501 OD2 ASP A 35 2.474 -14.431 3.888 1.00 0.00 O ATOM 0 H ASP A 35 4.500 -11.981 0.891 1.00 0.00 H new ATOM 0 HA ASP A 35 4.662 -11.843 3.836 1.00 0.00 H new ATOM 0 HB2 ASP A 35 5.172 -14.391 2.282 1.00 0.00 H new ATOM 0 HB3 ASP A 35 4.945 -14.196 4.009 1.00 0.00 H new ATOM 506 N GLU A 36 7.214 -12.325 3.739 1.00 0.00 N ATOM 507 CA GLU A 36 8.661 -12.169 3.652 1.00 0.00 C ATOM 508 C GLU A 36 9.182 -12.663 2.305 1.00 0.00 C ATOM 509 O GLU A 36 9.942 -11.971 1.628 1.00 0.00 O ATOM 510 CB GLU A 36 9.348 -12.931 4.787 1.00 0.00 C ATOM 511 CG GLU A 36 10.820 -12.587 4.948 1.00 0.00 C ATOM 512 CD GLU A 36 11.411 -13.138 6.231 1.00 0.00 C ATOM 513 OE1 GLU A 36 11.891 -14.291 6.217 1.00 0.00 O ATOM 514 OE2 GLU A 36 11.393 -12.416 7.249 1.00 0.00 O ATOM 0 H GLU A 36 6.871 -12.571 4.668 1.00 0.00 H new ATOM 0 HA GLU A 36 8.892 -11.108 3.745 1.00 0.00 H new ATOM 0 HB2 GLU A 36 8.830 -12.718 5.722 1.00 0.00 H new ATOM 0 HB3 GLU A 36 9.251 -14.001 4.605 1.00 0.00 H new ATOM 0 HG2 GLU A 36 11.376 -12.981 4.098 1.00 0.00 H new ATOM 0 HG3 GLU A 36 10.940 -11.504 4.933 1.00 0.00 H new ATOM 521 N LYS A 37 8.767 -13.867 1.923 1.00 0.00 N ATOM 522 CA LYS A 37 9.189 -14.456 0.658 1.00 0.00 C ATOM 523 C LYS A 37 9.230 -13.404 -0.446 1.00 0.00 C ATOM 524 O LYS A 37 10.249 -13.232 -1.115 1.00 0.00 O ATOM 525 CB LYS A 37 8.244 -15.592 0.260 1.00 0.00 C ATOM 526 CG LYS A 37 8.667 -16.950 0.792 1.00 0.00 C ATOM 527 CD LYS A 37 9.844 -17.512 0.013 1.00 0.00 C ATOM 528 CE LYS A 37 9.392 -18.174 -1.279 1.00 0.00 C ATOM 529 NZ LYS A 37 9.027 -19.603 -1.072 1.00 0.00 N ATOM 0 H LYS A 37 8.139 -14.454 2.472 1.00 0.00 H new ATOM 0 HA LYS A 37 10.194 -14.857 0.790 1.00 0.00 H new ATOM 0 HB2 LYS A 37 7.242 -15.364 0.624 1.00 0.00 H new ATOM 0 HB3 LYS A 37 8.184 -15.640 -0.827 1.00 0.00 H new ATOM 0 HG2 LYS A 37 8.935 -16.862 1.845 1.00 0.00 H new ATOM 0 HG3 LYS A 37 7.827 -17.642 0.734 1.00 0.00 H new ATOM 0 HD2 LYS A 37 10.547 -16.711 -0.214 1.00 0.00 H new ATOM 0 HD3 LYS A 37 10.376 -18.238 0.628 1.00 0.00 H new ATOM 0 HE2 LYS A 37 8.535 -17.635 -1.683 1.00 0.00 H new ATOM 0 HE3 LYS A 37 10.189 -18.106 -2.020 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 8.724 -20.018 -1.976 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 9.852 -20.123 -0.711 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 8.249 -19.667 -0.384 1.00 0.00 H new ATOM 543 N ARG A 38 8.116 -12.701 -0.628 1.00 0.00 N ATOM 544 CA ARG A 38 8.025 -11.666 -1.651 1.00 0.00 C ATOM 545 C ARG A 38 8.871 -10.453 -1.273 1.00 0.00 C ATOM 546 O ARG A 38 9.660 -9.957 -2.078 1.00 0.00 O ATOM 547 CB ARG A 38 6.569 -11.243 -1.851 1.00 0.00 C ATOM 548 CG ARG A 38 6.340 -10.421 -3.109 1.00 0.00 C ATOM 549 CD ARG A 38 4.859 -10.177 -3.353 1.00 0.00 C ATOM 550 NE ARG A 38 4.151 -11.408 -3.693 1.00 0.00 N ATOM 551 CZ ARG A 38 3.618 -12.223 -2.789 1.00 0.00 C ATOM 552 NH1 ARG A 38 3.714 -11.939 -1.498 1.00 0.00 N ATOM 553 NH2 ARG A 38 2.988 -13.325 -3.176 1.00 0.00 N ATOM 0 H ARG A 38 7.265 -12.829 -0.081 1.00 0.00 H new ATOM 0 HA ARG A 38 8.408 -12.078 -2.585 1.00 0.00 H new ATOM 0 HB2 ARG A 38 5.943 -12.134 -1.891 1.00 0.00 H new ATOM 0 HB3 ARG A 38 6.246 -10.665 -0.986 1.00 0.00 H new ATOM 0 HG2 ARG A 38 6.857 -9.466 -3.020 1.00 0.00 H new ATOM 0 HG3 ARG A 38 6.771 -10.938 -3.966 1.00 0.00 H new ATOM 0 HD2 ARG A 38 4.412 -9.736 -2.462 1.00 0.00 H new ATOM 0 HD3 ARG A 38 4.739 -9.455 -4.160 1.00 0.00 H new ATOM 0 HE ARG A 38 4.061 -11.656 -4.678 1.00 0.00 H new ATOM 0 HH11 ARG A 38 4.198 -11.093 -1.196 1.00 0.00 H new ATOM 0 HH12 ARG A 38 3.304 -12.566 -0.806 1.00 0.00 H new ATOM 0 HH21 ARG A 38 2.912 -13.547 -4.169 1.00 0.00 H new ATOM 0 HH22 ARG A 38 2.579 -13.950 -2.481 1.00 0.00 H new ATOM 567 N LEU A 39 8.700 -9.980 -0.043 1.00 0.00 N ATOM 568 CA LEU A 39 9.447 -8.824 0.442 1.00 0.00 C ATOM 569 C LEU A 39 10.912 -8.910 0.029 1.00 0.00 C ATOM 570 O LEU A 39 11.506 -7.921 -0.402 1.00 0.00 O ATOM 571 CB LEU A 39 9.340 -8.726 1.965 1.00 0.00 C ATOM 572 CG LEU A 39 8.063 -8.084 2.508 1.00 0.00 C ATOM 573 CD1 LEU A 39 8.082 -6.581 2.279 1.00 0.00 C ATOM 574 CD2 LEU A 39 6.835 -8.708 1.861 1.00 0.00 C ATOM 0 H LEU A 39 8.051 -10.379 0.636 1.00 0.00 H new ATOM 0 HA LEU A 39 9.015 -7.929 -0.005 1.00 0.00 H new ATOM 0 HB2 LEU A 39 9.423 -9.730 2.380 1.00 0.00 H new ATOM 0 HB3 LEU A 39 10.194 -8.157 2.333 1.00 0.00 H new ATOM 0 HG LEU A 39 8.016 -8.267 3.582 1.00 0.00 H new ATOM 0 HD11 LEU A 39 7.165 -6.141 2.672 1.00 0.00 H new ATOM 0 HD12 LEU A 39 8.941 -6.146 2.790 1.00 0.00 H new ATOM 0 HD13 LEU A 39 8.153 -6.377 1.211 1.00 0.00 H new ATOM 0 HD21 LEU A 39 5.936 -8.239 2.260 1.00 0.00 H new ATOM 0 HD22 LEU A 39 6.876 -8.557 0.782 1.00 0.00 H new ATOM 0 HD23 LEU A 39 6.813 -9.776 2.077 1.00 0.00 H new ATOM 586 N LYS A 40 11.490 -10.099 0.160 1.00 0.00 N ATOM 587 CA LYS A 40 12.885 -10.317 -0.203 1.00 0.00 C ATOM 588 C LYS A 40 13.233 -9.581 -1.493 1.00 0.00 C ATOM 589 O LYS A 40 14.265 -8.917 -1.582 1.00 0.00 O ATOM 590 CB LYS A 40 13.164 -11.813 -0.366 1.00 0.00 C ATOM 591 CG LYS A 40 13.156 -12.579 0.945 1.00 0.00 C ATOM 592 CD LYS A 40 13.853 -13.923 0.809 1.00 0.00 C ATOM 593 CE LYS A 40 12.968 -14.941 0.105 1.00 0.00 C ATOM 594 NZ LYS A 40 13.729 -16.158 -0.290 1.00 0.00 N ATOM 0 H LYS A 40 11.013 -10.928 0.515 1.00 0.00 H new ATOM 0 HA LYS A 40 13.509 -9.923 0.599 1.00 0.00 H new ATOM 0 HB2 LYS A 40 12.417 -12.243 -1.033 1.00 0.00 H new ATOM 0 HB3 LYS A 40 14.133 -11.943 -0.847 1.00 0.00 H new ATOM 0 HG2 LYS A 40 13.650 -11.988 1.716 1.00 0.00 H new ATOM 0 HG3 LYS A 40 12.127 -12.733 1.272 1.00 0.00 H new ATOM 0 HD2 LYS A 40 14.781 -13.798 0.251 1.00 0.00 H new ATOM 0 HD3 LYS A 40 14.123 -14.296 1.797 1.00 0.00 H new ATOM 0 HE2 LYS A 40 12.146 -15.224 0.763 1.00 0.00 H new ATOM 0 HE3 LYS A 40 12.525 -14.486 -0.781 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 13.091 -16.827 -0.766 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 14.498 -15.892 -0.938 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 14.131 -16.607 0.558 1.00 0.00 H new ATOM 608 N GLY A 41 12.363 -9.702 -2.492 1.00 0.00 N ATOM 609 CA GLY A 41 12.596 -9.041 -3.763 1.00 0.00 C ATOM 610 C GLY A 41 12.542 -7.531 -3.649 1.00 0.00 C ATOM 611 O GLY A 41 13.545 -6.848 -3.864 1.00 0.00 O ATOM 0 H GLY A 41 11.501 -10.246 -2.443 1.00 0.00 H new ATOM 0 HA2 GLY A 41 13.570 -9.338 -4.151 1.00 0.00 H new ATOM 0 HA3 GLY A 41 11.850 -9.375 -4.485 1.00 0.00 H new ATOM 615 N LEU A 42 11.369 -7.005 -3.313 1.00 0.00 N ATOM 616 CA LEU A 42 11.188 -5.565 -3.173 1.00 0.00 C ATOM 617 C LEU A 42 12.329 -4.947 -2.371 1.00 0.00 C ATOM 618 O LEU A 42 12.795 -3.850 -2.678 1.00 0.00 O ATOM 619 CB LEU A 42 9.851 -5.262 -2.494 1.00 0.00 C ATOM 620 CG LEU A 42 8.599 -5.522 -3.333 1.00 0.00 C ATOM 621 CD1 LEU A 42 7.354 -5.477 -2.461 1.00 0.00 C ATOM 622 CD2 LEU A 42 8.496 -4.511 -4.465 1.00 0.00 C ATOM 0 H LEU A 42 10.529 -7.555 -3.133 1.00 0.00 H new ATOM 0 HA LEU A 42 11.190 -5.126 -4.171 1.00 0.00 H new ATOM 0 HB2 LEU A 42 9.785 -5.858 -1.584 1.00 0.00 H new ATOM 0 HB3 LEU A 42 9.850 -4.215 -2.190 1.00 0.00 H new ATOM 0 HG LEU A 42 8.677 -6.518 -3.769 1.00 0.00 H new ATOM 0 HD11 LEU A 42 6.473 -5.664 -3.075 1.00 0.00 H new ATOM 0 HD12 LEU A 42 7.425 -6.240 -1.686 1.00 0.00 H new ATOM 0 HD13 LEU A 42 7.271 -4.495 -1.996 1.00 0.00 H new ATOM 0 HD21 LEU A 42 7.599 -4.711 -5.051 1.00 0.00 H new ATOM 0 HD22 LEU A 42 8.441 -3.505 -4.050 1.00 0.00 H new ATOM 0 HD23 LEU A 42 9.374 -4.592 -5.106 1.00 0.00 H new ATOM 634 N SER A 43 12.777 -5.661 -1.343 1.00 0.00 N ATOM 635 CA SER A 43 13.863 -5.183 -0.495 1.00 0.00 C ATOM 636 C SER A 43 15.022 -4.663 -1.340 1.00 0.00 C ATOM 637 O SER A 43 15.603 -3.619 -1.043 1.00 0.00 O ATOM 638 CB SER A 43 14.351 -6.304 0.425 1.00 0.00 C ATOM 639 OG SER A 43 15.357 -5.837 1.308 1.00 0.00 O ATOM 0 H SER A 43 12.405 -6.573 -1.077 1.00 0.00 H new ATOM 0 HA SER A 43 13.482 -4.363 0.114 1.00 0.00 H new ATOM 0 HB2 SER A 43 13.513 -6.698 0.999 1.00 0.00 H new ATOM 0 HB3 SER A 43 14.742 -7.126 -0.174 1.00 0.00 H new ATOM 0 HG SER A 43 15.410 -4.860 1.256 1.00 0.00 H new ATOM 645 N LYS A 44 15.354 -5.399 -2.395 1.00 0.00 N ATOM 646 CA LYS A 44 16.443 -5.013 -3.285 1.00 0.00 C ATOM 647 C LYS A 44 15.964 -4.005 -4.325 1.00 0.00 C ATOM 648 O LYS A 44 16.595 -2.969 -4.534 1.00 0.00 O ATOM 649 CB LYS A 44 17.019 -6.247 -3.983 1.00 0.00 C ATOM 650 CG LYS A 44 18.204 -5.939 -4.883 1.00 0.00 C ATOM 651 CD LYS A 44 19.473 -5.717 -4.077 1.00 0.00 C ATOM 652 CE LYS A 44 20.686 -5.560 -4.981 1.00 0.00 C ATOM 653 NZ LYS A 44 20.641 -4.288 -5.755 1.00 0.00 N ATOM 0 H LYS A 44 14.885 -6.266 -2.655 1.00 0.00 H new ATOM 0 HA LYS A 44 17.223 -4.545 -2.684 1.00 0.00 H new ATOM 0 HB2 LYS A 44 17.325 -6.971 -3.228 1.00 0.00 H new ATOM 0 HB3 LYS A 44 16.235 -6.717 -4.577 1.00 0.00 H new ATOM 0 HG2 LYS A 44 18.355 -6.762 -5.582 1.00 0.00 H new ATOM 0 HG3 LYS A 44 17.989 -5.051 -5.478 1.00 0.00 H new ATOM 0 HD2 LYS A 44 19.361 -4.827 -3.458 1.00 0.00 H new ATOM 0 HD3 LYS A 44 19.628 -6.558 -3.401 1.00 0.00 H new ATOM 0 HE2 LYS A 44 21.594 -5.586 -4.378 1.00 0.00 H new ATOM 0 HE3 LYS A 44 20.737 -6.403 -5.670 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 21.501 -4.203 -6.333 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 19.806 -4.288 -6.375 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 20.584 -3.484 -5.098 1.00 0.00 H new ATOM 667 N GLN A 45 14.846 -4.316 -4.973 1.00 0.00 N ATOM 668 CA GLN A 45 14.284 -3.436 -5.991 1.00 0.00 C ATOM 669 C GLN A 45 14.290 -1.985 -5.519 1.00 0.00 C ATOM 670 O GLN A 45 14.874 -1.114 -6.165 1.00 0.00 O ATOM 671 CB GLN A 45 12.857 -3.866 -6.336 1.00 0.00 C ATOM 672 CG GLN A 45 12.325 -3.240 -7.615 1.00 0.00 C ATOM 673 CD GLN A 45 11.251 -4.083 -8.274 1.00 0.00 C ATOM 674 OE1 GLN A 45 11.035 -5.237 -7.901 1.00 0.00 O ATOM 675 NE2 GLN A 45 10.572 -3.511 -9.261 1.00 0.00 N ATOM 0 H GLN A 45 14.312 -5.170 -4.811 1.00 0.00 H new ATOM 0 HA GLN A 45 14.905 -3.512 -6.884 1.00 0.00 H new ATOM 0 HB2 GLN A 45 12.827 -4.951 -6.433 1.00 0.00 H new ATOM 0 HB3 GLN A 45 12.197 -3.601 -5.510 1.00 0.00 H new ATOM 0 HG2 GLN A 45 11.920 -2.253 -7.391 1.00 0.00 H new ATOM 0 HG3 GLN A 45 13.149 -3.096 -8.314 1.00 0.00 H new ATOM 0 HE21 GLN A 45 10.784 -2.552 -9.537 1.00 0.00 H new ATOM 0 HE22 GLN A 45 9.838 -4.030 -9.743 1.00 0.00 H new ATOM 684 N LEU A 46 13.635 -1.732 -4.391 1.00 0.00 N ATOM 685 CA LEU A 46 13.565 -0.387 -3.833 1.00 0.00 C ATOM 686 C LEU A 46 14.593 -0.204 -2.721 1.00 0.00 C ATOM 687 O LEU A 46 14.421 0.633 -1.834 1.00 0.00 O ATOM 688 CB LEU A 46 12.160 -0.110 -3.295 1.00 0.00 C ATOM 689 CG LEU A 46 11.017 -0.244 -4.302 1.00 0.00 C ATOM 690 CD1 LEU A 46 9.738 -0.680 -3.603 1.00 0.00 C ATOM 691 CD2 LEU A 46 10.801 1.068 -5.042 1.00 0.00 C ATOM 0 H LEU A 46 13.145 -2.441 -3.845 1.00 0.00 H new ATOM 0 HA LEU A 46 13.789 0.322 -4.630 1.00 0.00 H new ATOM 0 HB2 LEU A 46 11.969 -0.792 -2.466 1.00 0.00 H new ATOM 0 HB3 LEU A 46 12.142 0.901 -2.887 1.00 0.00 H new ATOM 0 HG LEU A 46 11.288 -1.008 -5.030 1.00 0.00 H new ATOM 0 HD11 LEU A 46 8.936 -0.770 -4.335 1.00 0.00 H new ATOM 0 HD12 LEU A 46 9.898 -1.644 -3.120 1.00 0.00 H new ATOM 0 HD13 LEU A 46 9.463 0.061 -2.853 1.00 0.00 H new ATOM 0 HD21 LEU A 46 9.984 0.954 -5.754 1.00 0.00 H new ATOM 0 HD22 LEU A 46 10.552 1.852 -4.327 1.00 0.00 H new ATOM 0 HD23 LEU A 46 11.712 1.339 -5.575 1.00 0.00 H new ATOM 703 N ASP A 47 15.662 -0.990 -2.776 1.00 0.00 N ATOM 704 CA ASP A 47 16.720 -0.913 -1.775 1.00 0.00 C ATOM 705 C ASP A 47 16.142 -0.612 -0.396 1.00 0.00 C ATOM 706 O ASP A 47 16.693 0.191 0.357 1.00 0.00 O ATOM 707 CB ASP A 47 17.738 0.161 -2.161 1.00 0.00 C ATOM 708 CG ASP A 47 19.064 -0.015 -1.446 1.00 0.00 C ATOM 709 OD1 ASP A 47 19.381 -1.158 -1.057 1.00 0.00 O ATOM 710 OD2 ASP A 47 19.784 0.991 -1.278 1.00 0.00 O ATOM 0 H ASP A 47 15.819 -1.688 -3.503 1.00 0.00 H new ATOM 0 HA ASP A 47 17.221 -1.880 -1.735 1.00 0.00 H new ATOM 0 HB2 ASP A 47 17.902 0.131 -3.238 1.00 0.00 H new ATOM 0 HB3 ASP A 47 17.330 1.145 -1.928 1.00 0.00 H new ATOM 715 N TRP A 48 15.030 -1.261 -0.072 1.00 0.00 N ATOM 716 CA TRP A 48 14.377 -1.062 1.217 1.00 0.00 C ATOM 717 C TRP A 48 14.562 -2.281 2.115 1.00 0.00 C ATOM 718 O TRP A 48 15.266 -3.225 1.758 1.00 0.00 O ATOM 719 CB TRP A 48 12.887 -0.781 1.019 1.00 0.00 C ATOM 720 CG TRP A 48 12.576 0.674 0.833 1.00 0.00 C ATOM 721 CD1 TRP A 48 13.441 1.651 0.430 1.00 0.00 C ATOM 722 CD2 TRP A 48 11.314 1.315 1.045 1.00 0.00 C ATOM 723 NE1 TRP A 48 12.792 2.861 0.379 1.00 0.00 N ATOM 724 CE2 TRP A 48 11.486 2.682 0.751 1.00 0.00 C ATOM 725 CE3 TRP A 48 10.054 0.867 1.453 1.00 0.00 C ATOM 726 CZ2 TRP A 48 10.445 3.601 0.853 1.00 0.00 C ATOM 727 CZ3 TRP A 48 9.023 1.781 1.554 1.00 0.00 C ATOM 728 CH2 TRP A 48 9.223 3.135 1.255 1.00 0.00 C ATOM 0 H TRP A 48 14.561 -1.929 -0.684 1.00 0.00 H new ATOM 0 HA TRP A 48 14.840 -0.203 1.702 1.00 0.00 H new ATOM 0 HB2 TRP A 48 12.533 -1.335 0.150 1.00 0.00 H new ATOM 0 HB3 TRP A 48 12.336 -1.155 1.882 1.00 0.00 H new ATOM 0 HD1 TRP A 48 14.482 1.495 0.187 1.00 0.00 H new ATOM 0 HE1 TRP A 48 13.214 3.749 0.108 1.00 0.00 H new ATOM 0 HE3 TRP A 48 9.890 -0.175 1.685 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 10.597 4.645 0.623 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 8.046 1.446 1.869 1.00 0.00 H new ATOM 0 HH2 TRP A 48 8.396 3.824 1.344 1.00 0.00 H new ATOM 739 N SER A 49 13.925 -2.253 3.281 1.00 0.00 N ATOM 740 CA SER A 49 14.023 -3.355 4.232 1.00 0.00 C ATOM 741 C SER A 49 12.684 -4.072 4.371 1.00 0.00 C ATOM 742 O SER A 49 11.626 -3.443 4.372 1.00 0.00 O ATOM 743 CB SER A 49 14.483 -2.839 5.597 1.00 0.00 C ATOM 744 OG SER A 49 15.835 -2.419 5.554 1.00 0.00 O ATOM 0 H SER A 49 13.336 -1.480 3.590 1.00 0.00 H new ATOM 0 HA SER A 49 14.758 -4.065 3.854 1.00 0.00 H new ATOM 0 HB2 SER A 49 13.850 -2.007 5.907 1.00 0.00 H new ATOM 0 HB3 SER A 49 14.366 -3.624 6.344 1.00 0.00 H new ATOM 0 HG SER A 49 16.104 -2.092 6.438 1.00 0.00 H new ATOM 750 N VAL A 50 12.738 -5.395 4.488 1.00 0.00 N ATOM 751 CA VAL A 50 11.530 -6.200 4.629 1.00 0.00 C ATOM 752 C VAL A 50 10.551 -5.556 5.604 1.00 0.00 C ATOM 753 O VAL A 50 9.342 -5.549 5.372 1.00 0.00 O ATOM 754 CB VAL A 50 11.859 -7.625 5.114 1.00 0.00 C ATOM 755 CG1 VAL A 50 12.576 -7.580 6.455 1.00 0.00 C ATOM 756 CG2 VAL A 50 10.592 -8.462 5.205 1.00 0.00 C ATOM 0 H VAL A 50 13.605 -5.932 4.488 1.00 0.00 H new ATOM 0 HA VAL A 50 11.070 -6.257 3.642 1.00 0.00 H new ATOM 0 HB VAL A 50 12.525 -8.093 4.389 1.00 0.00 H new ATOM 0 HG11 VAL A 50 12.800 -8.595 6.782 1.00 0.00 H new ATOM 0 HG12 VAL A 50 13.504 -7.018 6.352 1.00 0.00 H new ATOM 0 HG13 VAL A 50 11.938 -7.094 7.193 1.00 0.00 H new ATOM 0 HG21 VAL A 50 10.843 -9.465 5.549 1.00 0.00 H new ATOM 0 HG22 VAL A 50 9.900 -7.999 5.909 1.00 0.00 H new ATOM 0 HG23 VAL A 50 10.124 -8.522 4.222 1.00 0.00 H new ATOM 766 N ARG A 51 11.082 -5.016 6.696 1.00 0.00 N ATOM 767 CA ARG A 51 10.255 -4.370 7.708 1.00 0.00 C ATOM 768 C ARG A 51 9.737 -3.024 7.208 1.00 0.00 C ATOM 769 O ARG A 51 8.532 -2.767 7.219 1.00 0.00 O ATOM 770 CB ARG A 51 11.051 -4.174 9.000 1.00 0.00 C ATOM 771 CG ARG A 51 11.093 -5.410 9.883 1.00 0.00 C ATOM 772 CD ARG A 51 12.226 -5.334 10.894 1.00 0.00 C ATOM 773 NE ARG A 51 12.620 -6.656 11.374 1.00 0.00 N ATOM 774 CZ ARG A 51 13.662 -6.868 12.171 1.00 0.00 C ATOM 775 NH1 ARG A 51 14.409 -5.850 12.575 1.00 0.00 N ATOM 776 NH2 ARG A 51 13.957 -8.100 12.565 1.00 0.00 N ATOM 0 H ARG A 51 12.081 -5.013 6.903 1.00 0.00 H new ATOM 0 HA ARG A 51 9.401 -5.017 7.910 1.00 0.00 H new ATOM 0 HB2 ARG A 51 12.071 -3.883 8.748 1.00 0.00 H new ATOM 0 HB3 ARG A 51 10.615 -3.350 9.564 1.00 0.00 H new ATOM 0 HG2 ARG A 51 10.143 -5.517 10.407 1.00 0.00 H new ATOM 0 HG3 ARG A 51 11.216 -6.298 9.263 1.00 0.00 H new ATOM 0 HD2 ARG A 51 13.086 -4.842 10.439 1.00 0.00 H new ATOM 0 HD3 ARG A 51 11.917 -4.719 11.739 1.00 0.00 H new ATOM 0 HE ARG A 51 12.065 -7.460 11.082 1.00 0.00 H new ATOM 0 HH11 ARG A 51 14.184 -4.902 12.274 1.00 0.00 H new ATOM 0 HH12 ARG A 51 15.208 -6.015 13.187 1.00 0.00 H new ATOM 0 HH21 ARG A 51 13.384 -8.885 12.256 1.00 0.00 H new ATOM 0 HH22 ARG A 51 14.757 -8.262 13.177 1.00 0.00 H new ATOM 790 N LYS A 52 10.654 -2.168 6.772 1.00 0.00 N ATOM 791 CA LYS A 52 10.292 -0.849 6.267 1.00 0.00 C ATOM 792 C LYS A 52 9.154 -0.947 5.256 1.00 0.00 C ATOM 793 O LYS A 52 8.201 -0.169 5.303 1.00 0.00 O ATOM 794 CB LYS A 52 11.505 -0.176 5.622 1.00 0.00 C ATOM 795 CG LYS A 52 11.310 1.308 5.359 1.00 0.00 C ATOM 796 CD LYS A 52 12.491 1.902 4.611 1.00 0.00 C ATOM 797 CE LYS A 52 12.241 3.354 4.237 1.00 0.00 C ATOM 798 NZ LYS A 52 12.221 4.240 5.434 1.00 0.00 N ATOM 0 H LYS A 52 11.655 -2.364 6.758 1.00 0.00 H new ATOM 0 HA LYS A 52 9.955 -0.245 7.110 1.00 0.00 H new ATOM 0 HB2 LYS A 52 12.372 -0.311 6.269 1.00 0.00 H new ATOM 0 HB3 LYS A 52 11.730 -0.677 4.680 1.00 0.00 H new ATOM 0 HG2 LYS A 52 10.399 1.459 4.780 1.00 0.00 H new ATOM 0 HG3 LYS A 52 11.177 1.832 6.306 1.00 0.00 H new ATOM 0 HD2 LYS A 52 13.386 1.833 5.229 1.00 0.00 H new ATOM 0 HD3 LYS A 52 12.681 1.321 3.709 1.00 0.00 H new ATOM 0 HE2 LYS A 52 13.017 3.690 3.549 1.00 0.00 H new ATOM 0 HE3 LYS A 52 11.290 3.435 3.710 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 12.082 5.226 5.134 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 11.443 3.956 6.063 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 13.125 4.157 5.942 1.00 0.00 H new ATOM 812 N ILE A 53 9.261 -1.907 4.344 1.00 0.00 N ATOM 813 CA ILE A 53 8.240 -2.108 3.323 1.00 0.00 C ATOM 814 C ILE A 53 6.912 -2.523 3.948 1.00 0.00 C ATOM 815 O ILE A 53 5.884 -1.882 3.728 1.00 0.00 O ATOM 816 CB ILE A 53 8.668 -3.175 2.299 1.00 0.00 C ATOM 817 CG1 ILE A 53 10.065 -2.862 1.758 1.00 0.00 C ATOM 818 CG2 ILE A 53 7.660 -3.256 1.164 1.00 0.00 C ATOM 819 CD1 ILE A 53 10.726 -4.039 1.075 1.00 0.00 C ATOM 0 H ILE A 53 10.044 -2.558 4.291 1.00 0.00 H new ATOM 0 HA ILE A 53 8.116 -1.154 2.810 1.00 0.00 H new ATOM 0 HB ILE A 53 8.700 -4.144 2.798 1.00 0.00 H new ATOM 0 HG12 ILE A 53 9.995 -2.035 1.052 1.00 0.00 H new ATOM 0 HG13 ILE A 53 10.698 -2.527 2.580 1.00 0.00 H new ATOM 0 HG21 ILE A 53 7.977 -4.015 0.449 1.00 0.00 H new ATOM 0 HG22 ILE A 53 6.682 -3.521 1.565 1.00 0.00 H new ATOM 0 HG23 ILE A 53 7.597 -2.290 0.664 1.00 0.00 H new ATOM 0 HD11 ILE A 53 11.712 -3.745 0.717 1.00 0.00 H new ATOM 0 HD12 ILE A 53 10.828 -4.861 1.784 1.00 0.00 H new ATOM 0 HD13 ILE A 53 10.115 -4.361 0.232 1.00 0.00 H new ATOM 831 N GLN A 54 6.942 -3.598 4.729 1.00 0.00 N ATOM 832 CA GLN A 54 5.741 -4.097 5.387 1.00 0.00 C ATOM 833 C GLN A 54 4.848 -2.946 5.837 1.00 0.00 C ATOM 834 O GLN A 54 3.628 -2.995 5.677 1.00 0.00 O ATOM 835 CB GLN A 54 6.116 -4.967 6.589 1.00 0.00 C ATOM 836 CG GLN A 54 6.434 -6.407 6.221 1.00 0.00 C ATOM 837 CD GLN A 54 5.202 -7.291 6.205 1.00 0.00 C ATOM 838 OE1 GLN A 54 4.074 -6.804 6.291 1.00 0.00 O ATOM 839 NE2 GLN A 54 5.411 -8.597 6.093 1.00 0.00 N ATOM 0 H GLN A 54 7.785 -4.140 4.921 1.00 0.00 H new ATOM 0 HA GLN A 54 5.188 -4.702 4.668 1.00 0.00 H new ATOM 0 HB2 GLN A 54 6.980 -4.529 7.089 1.00 0.00 H new ATOM 0 HB3 GLN A 54 5.294 -4.957 7.305 1.00 0.00 H new ATOM 0 HG2 GLN A 54 6.907 -6.431 5.239 1.00 0.00 H new ATOM 0 HG3 GLN A 54 7.156 -6.809 6.932 1.00 0.00 H new ATOM 0 HE21 GLN A 54 6.363 -8.957 6.024 1.00 0.00 H new ATOM 0 HE22 GLN A 54 4.620 -9.240 6.075 1.00 0.00 H new ATOM 848 N CYS A 55 5.463 -1.912 6.401 1.00 0.00 N ATOM 849 CA CYS A 55 4.723 -0.748 6.875 1.00 0.00 C ATOM 850 C CYS A 55 3.933 -0.106 5.740 1.00 0.00 C ATOM 851 O CYS A 55 2.759 0.227 5.897 1.00 0.00 O ATOM 852 CB CYS A 55 5.679 0.274 7.490 1.00 0.00 C ATOM 853 SG CYS A 55 4.869 1.512 8.530 1.00 0.00 S ATOM 0 H CYS A 55 6.472 -1.856 6.541 1.00 0.00 H new ATOM 0 HA CYS A 55 4.020 -1.082 7.638 1.00 0.00 H new ATOM 0 HB2 CYS A 55 6.424 -0.254 8.086 1.00 0.00 H new ATOM 0 HB3 CYS A 55 6.214 0.783 6.688 1.00 0.00 H new ATOM 0 HG CYS A 55 5.761 2.330 9.006 1.00 0.00 H new ATOM 859 N TRP A 56 4.587 0.067 4.596 1.00 0.00 N ATOM 860 CA TRP A 56 3.946 0.672 3.434 1.00 0.00 C ATOM 861 C TRP A 56 2.688 -0.097 3.044 1.00 0.00 C ATOM 862 O TRP A 56 1.612 0.485 2.905 1.00 0.00 O ATOM 863 CB TRP A 56 4.919 0.714 2.254 1.00 0.00 C ATOM 864 CG TRP A 56 4.380 1.454 1.067 1.00 0.00 C ATOM 865 CD1 TRP A 56 4.616 2.758 0.738 1.00 0.00 C ATOM 866 CD2 TRP A 56 3.515 0.932 0.052 1.00 0.00 C ATOM 867 NE1 TRP A 56 3.949 3.079 -0.419 1.00 0.00 N ATOM 868 CE2 TRP A 56 3.267 1.976 -0.860 1.00 0.00 C ATOM 869 CE3 TRP A 56 2.928 -0.315 -0.175 1.00 0.00 C ATOM 870 CZ2 TRP A 56 2.456 1.809 -1.980 1.00 0.00 C ATOM 871 CZ3 TRP A 56 2.123 -0.480 -1.286 1.00 0.00 C ATOM 872 CH2 TRP A 56 1.894 0.577 -2.178 1.00 0.00 C ATOM 0 H TRP A 56 5.560 -0.203 4.449 1.00 0.00 H new ATOM 0 HA TRP A 56 3.660 1.690 3.697 1.00 0.00 H new ATOM 0 HB2 TRP A 56 5.849 1.184 2.575 1.00 0.00 H new ATOM 0 HB3 TRP A 56 5.164 -0.306 1.957 1.00 0.00 H new ATOM 0 HD1 TRP A 56 5.236 3.437 1.304 1.00 0.00 H new ATOM 0 HE1 TRP A 56 3.960 3.991 -0.876 1.00 0.00 H new ATOM 0 HE3 TRP A 56 3.100 -1.136 0.506 1.00 0.00 H new ATOM 0 HZ2 TRP A 56 2.277 2.623 -2.667 1.00 0.00 H new ATOM 0 HZ3 TRP A 56 1.663 -1.439 -1.470 1.00 0.00 H new ATOM 0 HH2 TRP A 56 1.262 0.416 -3.038 1.00 0.00 H new ATOM 883 N PHE A 57 2.830 -1.406 2.870 1.00 0.00 N ATOM 884 CA PHE A 57 1.705 -2.254 2.495 1.00 0.00 C ATOM 885 C PHE A 57 0.526 -2.043 3.441 1.00 0.00 C ATOM 886 O PHE A 57 -0.612 -1.872 3.003 1.00 0.00 O ATOM 887 CB PHE A 57 2.122 -3.726 2.504 1.00 0.00 C ATOM 888 CG PHE A 57 2.656 -4.205 1.184 1.00 0.00 C ATOM 889 CD1 PHE A 57 1.796 -4.659 0.198 1.00 0.00 C ATOM 890 CD2 PHE A 57 4.019 -4.202 0.930 1.00 0.00 C ATOM 891 CE1 PHE A 57 2.285 -5.102 -1.017 1.00 0.00 C ATOM 892 CE2 PHE A 57 4.513 -4.642 -0.283 1.00 0.00 C ATOM 893 CZ PHE A 57 3.645 -5.092 -1.258 1.00 0.00 C ATOM 0 H PHE A 57 3.713 -1.903 2.983 1.00 0.00 H new ATOM 0 HA PHE A 57 1.395 -1.978 1.487 1.00 0.00 H new ATOM 0 HB2 PHE A 57 2.882 -3.875 3.271 1.00 0.00 H new ATOM 0 HB3 PHE A 57 1.264 -4.337 2.783 1.00 0.00 H new ATOM 0 HD1 PHE A 57 0.732 -4.667 0.380 1.00 0.00 H new ATOM 0 HD2 PHE A 57 4.703 -3.852 1.689 1.00 0.00 H new ATOM 0 HE1 PHE A 57 1.604 -5.456 -1.777 1.00 0.00 H new ATOM 0 HE2 PHE A 57 5.577 -4.634 -0.468 1.00 0.00 H new ATOM 0 HZ PHE A 57 4.029 -5.436 -2.207 1.00 0.00 H new ATOM 903 N ARG A 58 0.808 -2.057 4.740 1.00 0.00 N ATOM 904 CA ARG A 58 -0.228 -1.869 5.748 1.00 0.00 C ATOM 905 C ARG A 58 -0.927 -0.524 5.566 1.00 0.00 C ATOM 906 O ARG A 58 -2.151 -0.458 5.456 1.00 0.00 O ATOM 907 CB ARG A 58 0.374 -1.956 7.152 1.00 0.00 C ATOM 908 CG ARG A 58 -0.515 -1.367 8.234 1.00 0.00 C ATOM 909 CD ARG A 58 -0.297 -2.057 9.571 1.00 0.00 C ATOM 910 NE ARG A 58 -0.612 -3.482 9.509 1.00 0.00 N ATOM 911 CZ ARG A 58 -0.677 -4.268 10.578 1.00 0.00 C ATOM 912 NH1 ARG A 58 -0.453 -3.769 11.786 1.00 0.00 N ATOM 913 NH2 ARG A 58 -0.969 -5.555 10.440 1.00 0.00 N ATOM 0 H ARG A 58 1.745 -2.197 5.119 1.00 0.00 H new ATOM 0 HA ARG A 58 -0.966 -2.662 5.626 1.00 0.00 H new ATOM 0 HB2 ARG A 58 0.575 -3.001 7.388 1.00 0.00 H new ATOM 0 HB3 ARG A 58 1.333 -1.438 7.160 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -0.309 -0.301 8.335 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -1.560 -1.463 7.940 1.00 0.00 H new ATOM 0 HD2 ARG A 58 0.740 -1.928 9.881 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -0.918 -1.581 10.330 1.00 0.00 H new ATOM 0 HE ARG A 58 -0.792 -3.896 8.595 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -0.230 -2.780 11.896 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -0.503 -4.374 12.605 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -1.144 -5.942 9.512 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -1.019 -6.158 11.261 1.00 0.00 H new ATOM 927 N HIS A 59 -0.139 0.547 5.535 1.00 0.00 N ATOM 928 CA HIS A 59 -0.681 1.890 5.366 1.00 0.00 C ATOM 929 C HIS A 59 -1.452 2.004 4.054 1.00 0.00 C ATOM 930 O HIS A 59 -2.465 2.699 3.976 1.00 0.00 O ATOM 931 CB HIS A 59 0.443 2.925 5.403 1.00 0.00 C ATOM 932 CG HIS A 59 0.001 4.273 5.882 1.00 0.00 C ATOM 933 ND1 HIS A 59 0.608 5.448 5.490 1.00 0.00 N ATOM 934 CD2 HIS A 59 -0.997 4.630 6.724 1.00 0.00 C ATOM 935 CE1 HIS A 59 0.004 6.469 6.072 1.00 0.00 C ATOM 936 NE2 HIS A 59 -0.974 6.000 6.826 1.00 0.00 N ATOM 0 H HIS A 59 0.876 0.510 5.625 1.00 0.00 H new ATOM 0 HA HIS A 59 -1.369 2.083 6.189 1.00 0.00 H new ATOM 0 HB2 HIS A 59 1.239 2.561 6.052 1.00 0.00 H new ATOM 0 HB3 HIS A 59 0.867 3.025 4.404 1.00 0.00 H new ATOM 0 HD2 HIS A 59 -1.684 3.962 7.223 1.00 0.00 H new ATOM 0 HE1 HIS A 59 0.265 7.510 5.952 1.00 0.00 H new ATOM 0 HE2 HIS A 59 -1.609 6.563 7.392 1.00 0.00 H new