USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 307 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 21 HIS : no HD1:sc= -0.204 K(o=-0.2,f=-0.82) USER MOD Single : A 23 ASN : amide:sc= -1.03 X(o=-1,f=-0.89) USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 TYR OH : rot 105:sc= 1.62 USER MOD Single : A 28 LYS NZ :NH3+ -165:sc=-0.00357 (180deg=-0.119) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 GLN : amide:sc= -0.013 K(o=-0.013,f=-0.89) USER MOD Single : A 39 ASN : amide:sc= -0.0298 X(o=-0.03,f=0) USER MOD Single : A 41 GLN : amide:sc= -1.93! C(o=-1.9!,f=-2.4!) USER MOD Single : A 42 MET CE :methyl 151:sc= -0.514 (180deg=-1.72) USER MOD Single : A 43 MET CE :methyl 161:sc= -0.621 (180deg=-1.02) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 ASN : amide:sc= -0.526 X(o=-0.53,f=-0.96) USER MOD Single : A 52 LYS NZ :NH3+ 157:sc= -0.0931 (180deg=-0.751) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 HIS : no HD1:sc= 0 X(o=0,f=-0.0008) USER MOD ----------------------------------------------------------------- ATOM 198 N ARG A 18 -10.464 10.547 4.320 1.00 0.00 N ATOM 199 CA ARG A 18 -9.354 9.844 4.954 1.00 0.00 C ATOM 200 C ARG A 18 -9.397 8.354 4.628 1.00 0.00 C ATOM 201 O ARG A 18 -8.395 7.771 4.214 1.00 0.00 O ATOM 202 CB ARG A 18 -9.394 10.047 6.470 1.00 0.00 C ATOM 203 CG ARG A 18 -8.051 9.832 7.148 1.00 0.00 C ATOM 204 CD ARG A 18 -8.003 10.499 8.514 1.00 0.00 C ATOM 205 NE ARG A 18 -7.721 11.928 8.415 1.00 0.00 N ATOM 206 CZ ARG A 18 -7.281 12.662 9.432 1.00 0.00 C ATOM 207 NH1 ARG A 18 -7.074 12.104 10.616 1.00 0.00 N ATOM 208 NH2 ARG A 18 -7.047 13.957 9.264 1.00 0.00 N ATOM 0 HA ARG A 18 -8.424 10.257 4.563 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -9.742 11.058 6.684 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -10.123 9.361 6.901 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -7.864 8.764 7.257 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -7.256 10.232 6.518 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -8.956 10.352 9.023 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -7.238 10.020 9.125 1.00 0.00 H new ATOM 0 HE ARG A 18 -7.870 12.388 7.517 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -7.252 11.109 10.749 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -6.736 12.670 11.394 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -7.205 14.390 8.354 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -6.709 14.520 10.045 1.00 0.00 H new ATOM 222 N TRP A 19 -10.562 7.746 4.818 1.00 0.00 N ATOM 223 CA TRP A 19 -10.734 6.323 4.545 1.00 0.00 C ATOM 224 C TRP A 19 -10.556 6.029 3.060 1.00 0.00 C ATOM 225 O TRP A 19 -10.585 6.937 2.229 1.00 0.00 O ATOM 226 CB TRP A 19 -12.116 5.858 5.007 1.00 0.00 C ATOM 227 CG TRP A 19 -12.281 5.873 6.497 1.00 0.00 C ATOM 228 CD1 TRP A 19 -11.916 6.874 7.352 1.00 0.00 C ATOM 229 CD2 TRP A 19 -12.850 4.839 7.307 1.00 0.00 C ATOM 230 NE1 TRP A 19 -12.224 6.523 8.644 1.00 0.00 N ATOM 231 CE2 TRP A 19 -12.799 5.280 8.643 1.00 0.00 C ATOM 232 CE3 TRP A 19 -13.400 3.583 7.032 1.00 0.00 C ATOM 233 CZ2 TRP A 19 -13.276 4.509 9.700 1.00 0.00 C ATOM 234 CZ3 TRP A 19 -13.872 2.819 8.083 1.00 0.00 C ATOM 235 CH2 TRP A 19 -13.809 3.284 9.403 1.00 0.00 C ATOM 0 H TRP A 19 -11.401 8.215 5.160 1.00 0.00 H new ATOM 0 HA TRP A 19 -9.970 5.777 5.099 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -12.876 6.498 4.558 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -12.293 4.847 4.639 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -11.454 7.804 7.056 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -12.052 7.096 9.470 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -13.455 3.217 6.017 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -13.227 4.865 10.718 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -14.297 1.846 7.883 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -14.188 2.664 10.202 1.00 0.00 H new ATOM 246 N CYS A 20 -10.371 4.754 2.732 1.00 0.00 N ATOM 247 CA CYS A 20 -10.187 4.340 1.347 1.00 0.00 C ATOM 248 C CYS A 20 -11.507 3.875 0.738 1.00 0.00 C ATOM 249 O CYS A 20 -12.399 3.406 1.447 1.00 0.00 O ATOM 250 CB CYS A 20 -9.151 3.217 1.262 1.00 0.00 C ATOM 251 SG CYS A 20 -7.509 3.671 1.908 1.00 0.00 S ATOM 0 H CYS A 20 -10.345 3.990 3.407 1.00 0.00 H new ATOM 0 HA CYS A 20 -9.829 5.200 0.782 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -9.521 2.353 1.814 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -9.048 2.910 0.221 1.00 0.00 H new ATOM 256 N HIS A 21 -11.625 4.008 -0.579 1.00 0.00 N ATOM 257 CA HIS A 21 -12.835 3.601 -1.284 1.00 0.00 C ATOM 258 C HIS A 21 -12.514 2.580 -2.370 1.00 0.00 C ATOM 259 O HIS A 21 -11.791 2.877 -3.322 1.00 0.00 O ATOM 260 CB HIS A 21 -13.526 4.819 -1.900 1.00 0.00 C ATOM 261 CG HIS A 21 -14.944 4.561 -2.306 1.00 0.00 C ATOM 262 ND1 HIS A 21 -15.295 3.634 -3.265 1.00 0.00 N ATOM 263 CD2 HIS A 21 -16.102 5.114 -1.877 1.00 0.00 C ATOM 264 CE1 HIS A 21 -16.609 3.629 -3.409 1.00 0.00 C ATOM 265 NE2 HIS A 21 -17.122 4.518 -2.578 1.00 0.00 N ATOM 0 H HIS A 21 -10.897 4.395 -1.180 1.00 0.00 H new ATOM 0 HA HIS A 21 -13.508 3.137 -0.562 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -13.506 5.639 -1.183 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -12.960 5.145 -2.773 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -16.205 5.881 -1.124 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -17.168 3.004 -4.090 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -18.115 4.728 -2.474 1.00 0.00 H new ATOM 274 N ASP A 22 -13.055 1.376 -2.222 1.00 0.00 N ATOM 275 CA ASP A 22 -12.826 0.310 -3.190 1.00 0.00 C ATOM 276 C ASP A 22 -13.788 -0.851 -2.958 1.00 0.00 C ATOM 277 O ASP A 22 -13.821 -1.435 -1.876 1.00 0.00 O ATOM 278 CB ASP A 22 -11.381 -0.184 -3.106 1.00 0.00 C ATOM 279 CG ASP A 22 -10.412 0.734 -3.825 1.00 0.00 C ATOM 280 OD1 ASP A 22 -10.300 0.624 -5.064 1.00 0.00 O ATOM 281 OD2 ASP A 22 -9.766 1.563 -3.149 1.00 0.00 O ATOM 0 H ASP A 22 -13.656 1.114 -1.440 1.00 0.00 H new ATOM 0 HA ASP A 22 -13.006 0.714 -4.186 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -11.089 -0.267 -2.059 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -11.316 -1.184 -3.536 1.00 0.00 H new ATOM 286 N ASN A 23 -14.569 -1.180 -3.982 1.00 0.00 N ATOM 287 CA ASN A 23 -15.533 -2.271 -3.889 1.00 0.00 C ATOM 288 C ASN A 23 -16.596 -1.968 -2.837 1.00 0.00 C ATOM 289 O ASN A 23 -17.049 -2.861 -2.123 1.00 0.00 O ATOM 290 CB ASN A 23 -14.820 -3.581 -3.548 1.00 0.00 C ATOM 291 CG ASN A 23 -15.770 -4.763 -3.512 1.00 0.00 C ATOM 292 OD1 ASN A 23 -16.380 -5.114 -4.521 1.00 0.00 O ATOM 293 ND2 ASN A 23 -15.899 -5.382 -2.344 1.00 0.00 N ATOM 0 H ASN A 23 -14.553 -0.707 -4.886 1.00 0.00 H new ATOM 0 HA ASN A 23 -16.024 -2.374 -4.857 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -14.038 -3.769 -4.284 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -14.329 -3.483 -2.580 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -16.524 -6.183 -2.258 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -15.373 -5.056 -1.533 1.00 0.00 H new ATOM 300 N GLY A 24 -16.990 -0.701 -2.749 1.00 0.00 N ATOM 301 CA GLY A 24 -17.998 -0.303 -1.783 1.00 0.00 C ATOM 302 C GLY A 24 -17.591 -0.620 -0.358 1.00 0.00 C ATOM 303 O GLY A 24 -18.434 -0.950 0.477 1.00 0.00 O ATOM 0 H GLY A 24 -16.629 0.057 -3.329 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -18.183 0.767 -1.875 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -18.936 -0.810 -2.011 1.00 0.00 H new ATOM 307 N VAL A 25 -16.295 -0.523 -0.078 1.00 0.00 N ATOM 308 CA VAL A 25 -15.778 -0.802 1.256 1.00 0.00 C ATOM 309 C VAL A 25 -14.899 0.339 1.755 1.00 0.00 C ATOM 310 O VAL A 25 -14.156 0.946 0.984 1.00 0.00 O ATOM 311 CB VAL A 25 -14.965 -2.110 1.281 1.00 0.00 C ATOM 312 CG1 VAL A 25 -14.427 -2.378 2.678 1.00 0.00 C ATOM 313 CG2 VAL A 25 -15.816 -3.274 0.796 1.00 0.00 C ATOM 0 H VAL A 25 -15.584 -0.253 -0.758 1.00 0.00 H new ATOM 0 HA VAL A 25 -16.641 -0.906 1.914 1.00 0.00 H new ATOM 0 HB VAL A 25 -14.116 -2.003 0.606 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -13.855 -3.306 2.676 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -13.781 -1.555 2.983 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -15.258 -2.465 3.377 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -15.226 -4.190 0.820 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -16.685 -3.384 1.445 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -16.147 -3.082 -0.225 1.00 0.00 H new ATOM 323 N ASN A 26 -14.988 0.626 3.050 1.00 0.00 N ATOM 324 CA ASN A 26 -14.200 1.695 3.652 1.00 0.00 C ATOM 325 C ASN A 26 -13.275 1.146 4.734 1.00 0.00 C ATOM 326 O ASN A 26 -13.733 0.625 5.751 1.00 0.00 O ATOM 327 CB ASN A 26 -15.121 2.762 4.247 1.00 0.00 C ATOM 328 CG ASN A 26 -16.351 3.005 3.394 1.00 0.00 C ATOM 329 OD1 ASN A 26 -17.475 2.727 3.812 1.00 0.00 O ATOM 330 ND2 ASN A 26 -16.143 3.526 2.190 1.00 0.00 N ATOM 0 H ASN A 26 -15.598 0.133 3.702 1.00 0.00 H new ATOM 0 HA ASN A 26 -13.589 2.146 2.871 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -15.430 2.455 5.246 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -14.568 3.695 4.357 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -16.932 3.711 1.571 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -15.194 3.741 1.884 1.00 0.00 H new ATOM 337 N TYR A 27 -11.972 1.266 4.507 1.00 0.00 N ATOM 338 CA TYR A 27 -10.982 0.780 5.461 1.00 0.00 C ATOM 339 C TYR A 27 -10.344 1.939 6.221 1.00 0.00 C ATOM 340 O TYR A 27 -10.522 3.104 5.866 1.00 0.00 O ATOM 341 CB TYR A 27 -9.901 -0.027 4.739 1.00 0.00 C ATOM 342 CG TYR A 27 -10.445 -0.948 3.671 1.00 0.00 C ATOM 343 CD1 TYR A 27 -10.596 -0.511 2.360 1.00 0.00 C ATOM 344 CD2 TYR A 27 -10.810 -2.255 3.971 1.00 0.00 C ATOM 345 CE1 TYR A 27 -11.093 -1.349 1.381 1.00 0.00 C ATOM 346 CE2 TYR A 27 -11.306 -3.100 2.998 1.00 0.00 C ATOM 347 CZ TYR A 27 -11.447 -2.642 1.704 1.00 0.00 C ATOM 348 OH TYR A 27 -11.942 -3.480 0.732 1.00 0.00 O ATOM 0 H TYR A 27 -11.576 1.696 3.671 1.00 0.00 H new ATOM 0 HA TYR A 27 -11.491 0.135 6.177 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -9.188 0.661 4.285 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -9.351 -0.618 5.471 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -10.320 0.501 2.103 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -10.704 -2.616 4.983 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -11.204 -0.993 0.367 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -11.582 -4.114 3.248 1.00 0.00 H new ATOM 0 HH TYR A 27 -11.251 -4.126 0.474 1.00 0.00 H new ATOM 358 N LYS A 28 -9.599 1.609 7.271 1.00 0.00 N ATOM 359 CA LYS A 28 -8.931 2.620 8.083 1.00 0.00 C ATOM 360 C LYS A 28 -7.495 2.832 7.616 1.00 0.00 C ATOM 361 O LYS A 28 -6.921 1.980 6.937 1.00 0.00 O ATOM 362 CB LYS A 28 -8.944 2.209 9.557 1.00 0.00 C ATOM 363 CG LYS A 28 -10.163 2.704 10.317 1.00 0.00 C ATOM 364 CD LYS A 28 -10.107 4.205 10.544 1.00 0.00 C ATOM 365 CE LYS A 28 -9.284 4.552 11.775 1.00 0.00 C ATOM 366 NZ LYS A 28 -10.002 4.216 13.035 1.00 0.00 N ATOM 0 H LYS A 28 -9.443 0.649 7.580 1.00 0.00 H new ATOM 0 HA LYS A 28 -9.473 3.559 7.969 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -8.902 1.122 9.623 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -8.045 2.592 10.040 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -11.066 2.453 9.761 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -10.227 2.192 11.277 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -9.676 4.691 9.668 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -11.118 4.595 10.659 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -8.337 4.014 11.742 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -9.046 5.616 11.765 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -9.537 4.688 13.836 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -10.989 4.538 12.969 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -9.983 3.187 13.181 1.00 0.00 H new ATOM 380 N ILE A 29 -6.920 3.972 7.984 1.00 0.00 N ATOM 381 CA ILE A 29 -5.550 4.293 7.605 1.00 0.00 C ATOM 382 C ILE A 29 -4.575 3.239 8.117 1.00 0.00 C ATOM 383 O ILE A 29 -4.257 3.198 9.305 1.00 0.00 O ATOM 384 CB ILE A 29 -5.126 5.673 8.142 1.00 0.00 C ATOM 385 CG1 ILE A 29 -6.058 6.762 7.607 1.00 0.00 C ATOM 386 CG2 ILE A 29 -3.683 5.969 7.762 1.00 0.00 C ATOM 387 CD1 ILE A 29 -5.879 7.037 6.130 1.00 0.00 C ATOM 0 H ILE A 29 -7.382 4.689 8.544 1.00 0.00 H new ATOM 0 HA ILE A 29 -5.521 4.311 6.516 1.00 0.00 H new ATOM 0 HB ILE A 29 -5.200 5.661 9.229 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -7.091 6.468 7.791 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -5.885 7.683 8.164 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -3.398 6.948 8.149 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -3.031 5.207 8.188 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -3.584 5.965 6.676 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.571 7.819 5.819 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -4.856 7.362 5.942 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -6.081 6.128 5.564 1.00 0.00 H new ATOM 399 N GLY A 30 -4.103 2.387 7.212 1.00 0.00 N ATOM 400 CA GLY A 30 -3.168 1.344 7.591 1.00 0.00 C ATOM 401 C GLY A 30 -3.740 -0.046 7.397 1.00 0.00 C ATOM 402 O GLY A 30 -3.001 -0.997 7.141 1.00 0.00 O ATOM 0 H GLY A 30 -4.352 2.401 6.223 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -2.257 1.444 7.000 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -2.886 1.475 8.636 1.00 0.00 H new ATOM 406 N GLU A 31 -5.058 -0.165 7.520 1.00 0.00 N ATOM 407 CA GLU A 31 -5.727 -1.451 7.358 1.00 0.00 C ATOM 408 C GLU A 31 -5.445 -2.041 5.979 1.00 0.00 C ATOM 409 O GLU A 31 -4.834 -1.395 5.128 1.00 0.00 O ATOM 410 CB GLU A 31 -7.235 -1.295 7.560 1.00 0.00 C ATOM 411 CG GLU A 31 -7.675 -1.446 9.006 1.00 0.00 C ATOM 412 CD GLU A 31 -9.165 -1.691 9.141 1.00 0.00 C ATOM 413 OE1 GLU A 31 -9.941 -0.722 9.010 1.00 0.00 O ATOM 414 OE2 GLU A 31 -9.555 -2.854 9.376 1.00 0.00 O ATOM 0 H GLU A 31 -5.683 0.613 7.731 1.00 0.00 H new ATOM 0 HA GLU A 31 -5.336 -2.133 8.113 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -7.542 -0.314 7.196 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -7.753 -2.037 6.952 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -7.132 -2.274 9.462 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -7.407 -0.546 9.559 1.00 0.00 H new ATOM 421 N LYS A 32 -5.895 -3.273 5.766 1.00 0.00 N ATOM 422 CA LYS A 32 -5.694 -3.952 4.492 1.00 0.00 C ATOM 423 C LYS A 32 -6.928 -4.760 4.105 1.00 0.00 C ATOM 424 O LYS A 32 -7.856 -4.912 4.900 1.00 0.00 O ATOM 425 CB LYS A 32 -4.472 -4.871 4.568 1.00 0.00 C ATOM 426 CG LYS A 32 -3.192 -4.150 4.954 1.00 0.00 C ATOM 427 CD LYS A 32 -3.032 -4.067 6.462 1.00 0.00 C ATOM 428 CE LYS A 32 -1.570 -3.938 6.861 1.00 0.00 C ATOM 429 NZ LYS A 32 -0.921 -5.269 7.028 1.00 0.00 N ATOM 0 H LYS A 32 -6.402 -3.822 6.460 1.00 0.00 H new ATOM 0 HA LYS A 32 -5.524 -3.194 3.727 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -4.667 -5.661 5.293 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -4.330 -5.353 3.601 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -2.336 -4.671 4.525 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -3.198 -3.145 4.532 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -3.591 -3.212 6.842 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -3.459 -4.957 6.924 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -1.036 -3.366 6.102 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -1.496 -3.378 7.793 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 0.074 -5.138 7.300 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -1.415 -5.805 7.770 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -0.969 -5.793 6.131 1.00 0.00 H new ATOM 443 N TRP A 33 -6.931 -5.278 2.882 1.00 0.00 N ATOM 444 CA TRP A 33 -8.051 -6.073 2.392 1.00 0.00 C ATOM 445 C TRP A 33 -7.652 -6.870 1.154 1.00 0.00 C ATOM 446 O TRP A 33 -6.521 -6.771 0.679 1.00 0.00 O ATOM 447 CB TRP A 33 -9.242 -5.169 2.070 1.00 0.00 C ATOM 448 CG TRP A 33 -9.005 -4.272 0.892 1.00 0.00 C ATOM 449 CD1 TRP A 33 -9.431 -4.473 -0.390 1.00 0.00 C ATOM 450 CD2 TRP A 33 -8.286 -3.034 0.888 1.00 0.00 C ATOM 451 NE1 TRP A 33 -9.020 -3.435 -1.190 1.00 0.00 N ATOM 452 CE2 TRP A 33 -8.316 -2.539 -0.430 1.00 0.00 C ATOM 453 CE3 TRP A 33 -7.621 -2.295 1.870 1.00 0.00 C ATOM 454 CZ2 TRP A 33 -7.705 -1.340 -0.789 1.00 0.00 C ATOM 455 CZ3 TRP A 33 -7.015 -1.106 1.512 1.00 0.00 C ATOM 456 CH2 TRP A 33 -7.061 -0.637 0.193 1.00 0.00 C ATOM 0 H TRP A 33 -6.171 -5.162 2.212 1.00 0.00 H new ATOM 0 HA TRP A 33 -8.338 -6.774 3.176 1.00 0.00 H new ATOM 0 HB2 TRP A 33 -10.117 -5.789 1.876 1.00 0.00 H new ATOM 0 HB3 TRP A 33 -9.472 -4.558 2.943 1.00 0.00 H new ATOM 0 HD1 TRP A 33 -10.006 -5.323 -0.725 1.00 0.00 H new ATOM 0 HE1 TRP A 33 -9.209 -3.346 -2.188 1.00 0.00 H new ATOM 0 HE3 TRP A 33 -7.581 -2.647 2.890 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -7.738 -0.978 -1.806 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 -6.497 -0.528 2.263 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -6.579 0.297 -0.054 1.00 0.00 H new ATOM 467 N ASP A 34 -8.588 -7.658 0.637 1.00 0.00 N ATOM 468 CA ASP A 34 -8.334 -8.471 -0.547 1.00 0.00 C ATOM 469 C ASP A 34 -9.204 -8.017 -1.715 1.00 0.00 C ATOM 470 O ASP A 34 -10.374 -7.676 -1.535 1.00 0.00 O ATOM 471 CB ASP A 34 -8.596 -9.947 -0.244 1.00 0.00 C ATOM 472 CG ASP A 34 -9.982 -10.185 0.321 1.00 0.00 C ATOM 473 OD1 ASP A 34 -10.151 -10.060 1.551 1.00 0.00 O ATOM 474 OD2 ASP A 34 -10.899 -10.498 -0.468 1.00 0.00 O ATOM 0 H ASP A 34 -9.529 -7.751 1.019 1.00 0.00 H new ATOM 0 HA ASP A 34 -7.288 -8.345 -0.826 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -8.474 -10.529 -1.157 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -7.851 -10.307 0.465 1.00 0.00 H new ATOM 479 N ARG A 35 -8.625 -8.014 -2.911 1.00 0.00 N ATOM 480 CA ARG A 35 -9.347 -7.599 -4.108 1.00 0.00 C ATOM 481 C ARG A 35 -9.095 -8.569 -5.259 1.00 0.00 C ATOM 482 O ARG A 35 -8.330 -9.523 -5.121 1.00 0.00 O ATOM 483 CB ARG A 35 -8.930 -6.185 -4.518 1.00 0.00 C ATOM 484 CG ARG A 35 -7.563 -6.122 -5.179 1.00 0.00 C ATOM 485 CD ARG A 35 -7.252 -4.721 -5.682 1.00 0.00 C ATOM 486 NE ARG A 35 -8.238 -4.257 -6.654 1.00 0.00 N ATOM 487 CZ ARG A 35 -9.387 -3.681 -6.318 1.00 0.00 C ATOM 488 NH1 ARG A 35 -9.693 -3.500 -5.040 1.00 0.00 N ATOM 489 NH2 ARG A 35 -10.233 -3.286 -7.260 1.00 0.00 N ATOM 0 H ARG A 35 -7.658 -8.294 -3.077 1.00 0.00 H new ATOM 0 HA ARG A 35 -10.412 -7.603 -3.878 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -9.675 -5.780 -5.203 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -8.927 -5.546 -3.635 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -6.798 -6.432 -4.467 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -7.527 -6.825 -6.011 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -7.222 -4.031 -4.838 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -6.262 -4.711 -6.137 1.00 0.00 H new ATOM 0 HE ARG A 35 -8.033 -4.382 -7.645 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -9.045 -3.803 -4.313 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -10.576 -3.057 -4.785 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -10.002 -3.424 -8.244 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -11.115 -2.844 -7.001 1.00 0.00 H new ATOM 503 N GLN A 36 -9.743 -8.318 -6.391 1.00 0.00 N ATOM 504 CA GLN A 36 -9.590 -9.169 -7.564 1.00 0.00 C ATOM 505 C GLN A 36 -8.317 -8.819 -8.328 1.00 0.00 C ATOM 506 O GLN A 36 -7.926 -7.655 -8.402 1.00 0.00 O ATOM 507 CB GLN A 36 -10.805 -9.032 -8.483 1.00 0.00 C ATOM 508 CG GLN A 36 -10.974 -10.196 -9.447 1.00 0.00 C ATOM 509 CD GLN A 36 -12.394 -10.327 -9.961 1.00 0.00 C ATOM 510 OE1 GLN A 36 -13.208 -9.415 -9.808 1.00 0.00 O ATOM 511 NE2 GLN A 36 -12.699 -11.464 -10.574 1.00 0.00 N ATOM 0 H GLN A 36 -10.379 -7.532 -6.521 1.00 0.00 H new ATOM 0 HA GLN A 36 -9.516 -10.202 -7.224 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -11.704 -8.943 -7.872 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -10.715 -8.108 -9.054 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -10.297 -10.065 -10.291 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -10.686 -11.121 -8.948 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -11.993 -12.193 -10.678 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -13.640 -11.609 -10.941 1.00 0.00 H new ATOM 520 N GLY A 37 -7.674 -9.835 -8.896 1.00 0.00 N ATOM 521 CA GLY A 37 -6.452 -9.614 -9.647 1.00 0.00 C ATOM 522 C GLY A 37 -6.706 -9.444 -11.132 1.00 0.00 C ATOM 523 O GLY A 37 -7.405 -8.520 -11.546 1.00 0.00 O ATOM 0 H GLY A 37 -7.978 -10.808 -8.849 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -5.949 -8.726 -9.264 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -5.776 -10.455 -9.491 1.00 0.00 H new ATOM 527 N GLU A 38 -6.136 -10.338 -11.934 1.00 0.00 N ATOM 528 CA GLU A 38 -6.303 -10.281 -13.381 1.00 0.00 C ATOM 529 C GLU A 38 -7.220 -11.400 -13.868 1.00 0.00 C ATOM 530 O GLU A 38 -8.077 -11.186 -14.724 1.00 0.00 O ATOM 531 CB GLU A 38 -4.945 -10.380 -14.078 1.00 0.00 C ATOM 532 CG GLU A 38 -4.172 -11.641 -13.730 1.00 0.00 C ATOM 533 CD GLU A 38 -2.873 -11.762 -14.502 1.00 0.00 C ATOM 534 OE1 GLU A 38 -2.181 -10.735 -14.664 1.00 0.00 O ATOM 535 OE2 GLU A 38 -2.548 -12.884 -14.944 1.00 0.00 O ATOM 0 H GLU A 38 -5.555 -11.110 -11.606 1.00 0.00 H new ATOM 0 HA GLU A 38 -6.762 -9.324 -13.630 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -5.096 -10.343 -15.157 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -4.345 -9.511 -13.810 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -3.957 -11.647 -12.661 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -4.794 -12.512 -13.935 1.00 0.00 H new ATOM 542 N ASN A 39 -7.030 -12.594 -13.316 1.00 0.00 N ATOM 543 CA ASN A 39 -7.838 -13.748 -13.694 1.00 0.00 C ATOM 544 C ASN A 39 -8.407 -14.442 -12.460 1.00 0.00 C ATOM 545 O ASN A 39 -8.464 -15.669 -12.396 1.00 0.00 O ATOM 546 CB ASN A 39 -7.003 -14.736 -14.509 1.00 0.00 C ATOM 547 CG ASN A 39 -6.806 -14.282 -15.943 1.00 0.00 C ATOM 548 OD1 ASN A 39 -7.736 -14.315 -16.749 1.00 0.00 O ATOM 549 ND2 ASN A 39 -5.591 -13.856 -16.267 1.00 0.00 N ATOM 0 H ASN A 39 -6.324 -12.788 -12.606 1.00 0.00 H new ATOM 0 HA ASN A 39 -8.669 -13.394 -14.305 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -6.030 -14.863 -14.034 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -7.491 -15.711 -14.503 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -5.398 -13.539 -17.217 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -4.850 -13.846 -15.566 1.00 0.00 H new ATOM 556 N GLY A 40 -8.826 -13.646 -11.480 1.00 0.00 N ATOM 557 CA GLY A 40 -9.385 -14.201 -10.261 1.00 0.00 C ATOM 558 C GLY A 40 -8.436 -14.088 -9.085 1.00 0.00 C ATOM 559 O GLY A 40 -8.858 -13.801 -7.965 1.00 0.00 O ATOM 0 H GLY A 40 -8.788 -12.627 -11.509 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -10.316 -13.685 -10.024 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -9.634 -15.250 -10.424 1.00 0.00 H new ATOM 563 N GLN A 41 -7.151 -14.317 -9.338 1.00 0.00 N ATOM 564 CA GLN A 41 -6.141 -14.241 -8.290 1.00 0.00 C ATOM 565 C GLN A 41 -6.435 -13.091 -7.332 1.00 0.00 C ATOM 566 O GLN A 41 -6.761 -11.984 -7.758 1.00 0.00 O ATOM 567 CB GLN A 41 -4.751 -14.066 -8.903 1.00 0.00 C ATOM 568 CG GLN A 41 -4.180 -15.346 -9.491 1.00 0.00 C ATOM 569 CD GLN A 41 -5.048 -15.921 -10.593 1.00 0.00 C ATOM 570 OE1 GLN A 41 -4.983 -15.484 -11.742 1.00 0.00 O ATOM 571 NE2 GLN A 41 -5.867 -16.907 -10.247 1.00 0.00 N ATOM 0 H GLN A 41 -6.785 -14.557 -10.260 1.00 0.00 H new ATOM 0 HA GLN A 41 -6.168 -15.174 -7.728 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -4.800 -13.308 -9.684 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -4.070 -13.692 -8.138 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -3.184 -15.147 -9.885 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -4.067 -16.086 -8.699 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -5.888 -17.238 -9.282 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -6.475 -17.334 -10.946 1.00 0.00 H new ATOM 580 N MET A 42 -6.319 -13.362 -6.036 1.00 0.00 N ATOM 581 CA MET A 42 -6.572 -12.349 -5.018 1.00 0.00 C ATOM 582 C MET A 42 -5.345 -11.468 -4.811 1.00 0.00 C ATOM 583 O MET A 42 -4.213 -11.952 -4.819 1.00 0.00 O ATOM 584 CB MET A 42 -6.968 -13.011 -3.697 1.00 0.00 C ATOM 585 CG MET A 42 -5.797 -13.635 -2.955 1.00 0.00 C ATOM 586 SD MET A 42 -6.169 -13.965 -1.222 1.00 0.00 S ATOM 587 CE MET A 42 -6.118 -12.308 -0.543 1.00 0.00 C ATOM 0 H MET A 42 -6.052 -14.274 -5.666 1.00 0.00 H new ATOM 0 HA MET A 42 -7.394 -11.721 -5.362 1.00 0.00 H new ATOM 0 HB2 MET A 42 -7.440 -12.268 -3.055 1.00 0.00 H new ATOM 0 HB3 MET A 42 -7.714 -13.781 -3.895 1.00 0.00 H new ATOM 0 HG2 MET A 42 -5.516 -14.567 -3.446 1.00 0.00 H new ATOM 0 HG3 MET A 42 -4.936 -12.969 -3.017 1.00 0.00 H new ATOM 0 HE1 MET A 42 -6.788 -12.246 0.315 1.00 0.00 H new ATOM 0 HE2 MET A 42 -5.101 -12.075 -0.227 1.00 0.00 H new ATOM 0 HE3 MET A 42 -6.434 -11.593 -1.303 1.00 0.00 H new ATOM 597 N MET A 43 -5.576 -10.172 -4.626 1.00 0.00 N ATOM 598 CA MET A 43 -4.488 -9.224 -4.417 1.00 0.00 C ATOM 599 C MET A 43 -4.554 -8.622 -3.017 1.00 0.00 C ATOM 600 O MET A 43 -5.590 -8.679 -2.354 1.00 0.00 O ATOM 601 CB MET A 43 -4.543 -8.112 -5.466 1.00 0.00 C ATOM 602 CG MET A 43 -4.355 -8.610 -6.890 1.00 0.00 C ATOM 603 SD MET A 43 -4.109 -7.268 -8.068 1.00 0.00 S ATOM 604 CE MET A 43 -2.477 -6.699 -7.599 1.00 0.00 C ATOM 0 H MET A 43 -6.507 -9.755 -4.617 1.00 0.00 H new ATOM 0 HA MET A 43 -3.546 -9.762 -4.518 1.00 0.00 H new ATOM 0 HB2 MET A 43 -5.503 -7.601 -5.392 1.00 0.00 H new ATOM 0 HB3 MET A 43 -3.772 -7.375 -5.243 1.00 0.00 H new ATOM 0 HG2 MET A 43 -3.497 -9.281 -6.926 1.00 0.00 H new ATOM 0 HG3 MET A 43 -5.228 -9.192 -7.185 1.00 0.00 H new ATOM 0 HE1 MET A 43 -2.044 -6.121 -8.416 1.00 0.00 H new ATOM 0 HE2 MET A 43 -2.552 -6.072 -6.711 1.00 0.00 H new ATOM 0 HE3 MET A 43 -1.840 -7.557 -7.384 1.00 0.00 H new ATOM 614 N SER A 44 -3.442 -8.046 -2.572 1.00 0.00 N ATOM 615 CA SER A 44 -3.373 -7.437 -1.249 1.00 0.00 C ATOM 616 C SER A 44 -3.015 -5.958 -1.350 1.00 0.00 C ATOM 617 O SER A 44 -1.977 -5.594 -1.904 1.00 0.00 O ATOM 618 CB SER A 44 -2.343 -8.165 -0.382 1.00 0.00 C ATOM 619 OG SER A 44 -2.282 -7.603 0.917 1.00 0.00 O ATOM 0 H SER A 44 -2.576 -7.988 -3.108 1.00 0.00 H new ATOM 0 HA SER A 44 -4.355 -7.524 -0.784 1.00 0.00 H new ATOM 0 HB2 SER A 44 -2.603 -9.221 -0.313 1.00 0.00 H new ATOM 0 HB3 SER A 44 -1.362 -8.108 -0.853 1.00 0.00 H new ATOM 0 HG SER A 44 -1.618 -8.087 1.452 1.00 0.00 H new ATOM 625 N CYS A 45 -3.882 -5.107 -0.810 1.00 0.00 N ATOM 626 CA CYS A 45 -3.659 -3.667 -0.838 1.00 0.00 C ATOM 627 C CYS A 45 -3.455 -3.120 0.572 1.00 0.00 C ATOM 628 O CYS A 45 -3.818 -3.762 1.558 1.00 0.00 O ATOM 629 CB CYS A 45 -4.841 -2.960 -1.505 1.00 0.00 C ATOM 630 SG CYS A 45 -4.397 -1.416 -2.363 1.00 0.00 S ATOM 0 H CYS A 45 -4.746 -5.391 -0.348 1.00 0.00 H new ATOM 0 HA CYS A 45 -2.755 -3.476 -1.417 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -5.301 -3.641 -2.221 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -5.593 -2.739 -0.747 1.00 0.00 H new ATOM 635 N THR A 46 -2.871 -1.929 0.660 1.00 0.00 N ATOM 636 CA THR A 46 -2.617 -1.296 1.948 1.00 0.00 C ATOM 637 C THR A 46 -3.036 0.170 1.932 1.00 0.00 C ATOM 638 O THR A 46 -2.636 0.931 1.050 1.00 0.00 O ATOM 639 CB THR A 46 -1.129 -1.389 2.336 1.00 0.00 C ATOM 640 OG1 THR A 46 -0.707 -2.757 2.334 1.00 0.00 O ATOM 641 CG2 THR A 46 -0.890 -0.781 3.710 1.00 0.00 C ATOM 0 H THR A 46 -2.565 -1.383 -0.146 1.00 0.00 H new ATOM 0 HA THR A 46 -3.212 -1.833 2.687 1.00 0.00 H new ATOM 0 HB THR A 46 -0.549 -0.830 1.602 1.00 0.00 H new ATOM 0 HG1 THR A 46 0.240 -2.807 2.580 1.00 0.00 H new ATOM 0 HG21 THR A 46 0.167 -0.858 3.963 1.00 0.00 H new ATOM 0 HG22 THR A 46 -1.185 0.268 3.700 1.00 0.00 H new ATOM 0 HG23 THR A 46 -1.481 -1.317 4.453 1.00 0.00 H new ATOM 649 N CYS A 47 -3.842 0.561 2.912 1.00 0.00 N ATOM 650 CA CYS A 47 -4.315 1.936 3.012 1.00 0.00 C ATOM 651 C CYS A 47 -3.286 2.816 3.714 1.00 0.00 C ATOM 652 O CYS A 47 -3.117 2.743 4.932 1.00 0.00 O ATOM 653 CB CYS A 47 -5.646 1.987 3.766 1.00 0.00 C ATOM 654 SG CYS A 47 -6.509 3.587 3.644 1.00 0.00 S ATOM 0 H CYS A 47 -4.182 -0.056 3.650 1.00 0.00 H new ATOM 0 HA CYS A 47 -4.463 2.317 2.001 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -6.299 1.204 3.382 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -5.465 1.763 4.817 1.00 0.00 H new ATOM 659 N LEU A 48 -2.600 3.649 2.939 1.00 0.00 N ATOM 660 CA LEU A 48 -1.586 4.544 3.486 1.00 0.00 C ATOM 661 C LEU A 48 -2.222 5.821 4.026 1.00 0.00 C ATOM 662 O LEU A 48 -2.014 6.190 5.181 1.00 0.00 O ATOM 663 CB LEU A 48 -0.551 4.890 2.414 1.00 0.00 C ATOM 664 CG LEU A 48 -0.022 3.717 1.589 1.00 0.00 C ATOM 665 CD1 LEU A 48 0.611 4.215 0.298 1.00 0.00 C ATOM 666 CD2 LEU A 48 0.979 2.904 2.397 1.00 0.00 C ATOM 0 H LEU A 48 -2.727 3.723 1.930 1.00 0.00 H new ATOM 0 HA LEU A 48 -1.089 4.031 4.309 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -0.992 5.618 1.733 1.00 0.00 H new ATOM 0 HB3 LEU A 48 0.295 5.378 2.898 1.00 0.00 H new ATOM 0 HG LEU A 48 -0.861 3.071 1.333 1.00 0.00 H new ATOM 0 HD11 LEU A 48 0.982 3.366 -0.276 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -0.134 4.752 -0.289 1.00 0.00 H new ATOM 0 HD13 LEU A 48 1.439 4.884 0.533 1.00 0.00 H new ATOM 0 HD21 LEU A 48 1.345 2.073 1.793 1.00 0.00 H new ATOM 0 HD22 LEU A 48 1.816 3.540 2.685 1.00 0.00 H new ATOM 0 HD23 LEU A 48 0.494 2.516 3.293 1.00 0.00 H new ATOM 678 N GLY A 49 -3.001 6.491 3.182 1.00 0.00 N ATOM 679 CA GLY A 49 -3.657 7.719 3.594 1.00 0.00 C ATOM 680 C GLY A 49 -2.953 8.956 3.072 1.00 0.00 C ATOM 681 O GLY A 49 -2.393 9.732 3.845 1.00 0.00 O ATOM 0 H GLY A 49 -3.190 6.206 2.221 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -4.687 7.714 3.238 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -3.696 7.759 4.683 1.00 0.00 H new ATOM 685 N ASN A 50 -2.980 9.139 1.756 1.00 0.00 N ATOM 686 CA ASN A 50 -2.337 10.290 1.131 1.00 0.00 C ATOM 687 C ASN A 50 -3.278 10.966 0.139 1.00 0.00 C ATOM 688 O ASN A 50 -3.329 10.597 -1.034 1.00 0.00 O ATOM 689 CB ASN A 50 -1.052 9.859 0.421 1.00 0.00 C ATOM 690 CG ASN A 50 -0.061 9.206 1.365 1.00 0.00 C ATOM 691 OD1 ASN A 50 -0.098 9.431 2.575 1.00 0.00 O ATOM 692 ND2 ASN A 50 0.832 8.392 0.814 1.00 0.00 N ATOM 0 H ASN A 50 -3.440 8.506 1.102 1.00 0.00 H new ATOM 0 HA ASN A 50 -2.088 11.006 1.914 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -1.299 9.163 -0.381 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -0.588 10.729 -0.044 1.00 0.00 H new ATOM 0 HD21 ASN A 50 1.524 7.924 1.399 1.00 0.00 H new ATOM 0 HD22 ASN A 50 0.825 8.235 -0.194 1.00 0.00 H new ATOM 699 N GLY A 51 -4.021 11.959 0.618 1.00 0.00 N ATOM 700 CA GLY A 51 -4.950 12.671 -0.240 1.00 0.00 C ATOM 701 C GLY A 51 -6.386 12.236 -0.027 1.00 0.00 C ATOM 702 O GLY A 51 -7.052 12.700 0.899 1.00 0.00 O ATOM 0 H GLY A 51 -3.996 12.283 1.585 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -4.866 13.741 -0.052 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -4.675 12.508 -1.282 1.00 0.00 H new ATOM 706 N LYS A 52 -6.866 11.345 -0.887 1.00 0.00 N ATOM 707 CA LYS A 52 -8.234 10.847 -0.790 1.00 0.00 C ATOM 708 C LYS A 52 -8.251 9.388 -0.346 1.00 0.00 C ATOM 709 O LYS A 52 -9.169 8.639 -0.677 1.00 0.00 O ATOM 710 CB LYS A 52 -8.947 10.990 -2.136 1.00 0.00 C ATOM 711 CG LYS A 52 -8.273 10.231 -3.266 1.00 0.00 C ATOM 712 CD LYS A 52 -7.237 11.089 -3.974 1.00 0.00 C ATOM 713 CE LYS A 52 -7.851 11.861 -5.132 1.00 0.00 C ATOM 714 NZ LYS A 52 -8.406 13.171 -4.692 1.00 0.00 N ATOM 0 H LYS A 52 -6.328 10.952 -1.660 1.00 0.00 H new ATOM 0 HA LYS A 52 -8.759 11.442 -0.043 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -9.973 10.636 -2.033 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -8.999 12.046 -2.400 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -7.795 9.335 -2.870 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -9.025 9.901 -3.983 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -6.794 11.787 -3.264 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -6.430 10.456 -4.344 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -7.095 12.026 -5.900 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -8.643 11.265 -5.587 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -8.455 13.818 -5.505 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -9.360 13.031 -4.303 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -7.791 13.580 -3.960 1.00 0.00 H new ATOM 728 N GLY A 53 -7.230 8.990 0.408 1.00 0.00 N ATOM 729 CA GLY A 53 -7.148 7.623 0.886 1.00 0.00 C ATOM 730 C GLY A 53 -6.273 6.752 0.006 1.00 0.00 C ATOM 731 O GLY A 53 -6.536 5.561 -0.157 1.00 0.00 O ATOM 0 H GLY A 53 -6.458 9.591 0.696 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -6.753 7.620 1.902 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -8.150 7.197 0.932 1.00 0.00 H new ATOM 735 N GLU A 54 -5.230 7.348 -0.564 1.00 0.00 N ATOM 736 CA GLU A 54 -4.315 6.619 -1.433 1.00 0.00 C ATOM 737 C GLU A 54 -4.146 5.178 -0.959 1.00 0.00 C ATOM 738 O GLU A 54 -4.245 4.890 0.233 1.00 0.00 O ATOM 739 CB GLU A 54 -2.954 7.316 -1.478 1.00 0.00 C ATOM 740 CG GLU A 54 -2.131 6.966 -2.707 1.00 0.00 C ATOM 741 CD GLU A 54 -2.836 7.321 -4.001 1.00 0.00 C ATOM 742 OE1 GLU A 54 -3.593 6.471 -4.516 1.00 0.00 O ATOM 743 OE2 GLU A 54 -2.630 8.447 -4.500 1.00 0.00 O ATOM 0 H GLU A 54 -4.998 8.333 -0.439 1.00 0.00 H new ATOM 0 HA GLU A 54 -4.741 6.606 -2.436 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -3.107 8.395 -1.449 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -2.389 7.049 -0.585 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -1.176 7.490 -2.662 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -1.909 5.899 -2.699 1.00 0.00 H new ATOM 750 N PHE A 55 -3.892 4.277 -1.902 1.00 0.00 N ATOM 751 CA PHE A 55 -3.710 2.866 -1.583 1.00 0.00 C ATOM 752 C PHE A 55 -2.929 2.155 -2.683 1.00 0.00 C ATOM 753 O PHE A 55 -3.107 2.436 -3.869 1.00 0.00 O ATOM 754 CB PHE A 55 -5.067 2.187 -1.385 1.00 0.00 C ATOM 755 CG PHE A 55 -6.001 2.365 -2.548 1.00 0.00 C ATOM 756 CD1 PHE A 55 -5.955 1.500 -3.630 1.00 0.00 C ATOM 757 CD2 PHE A 55 -6.926 3.397 -2.560 1.00 0.00 C ATOM 758 CE1 PHE A 55 -6.812 1.662 -4.701 1.00 0.00 C ATOM 759 CE2 PHE A 55 -7.786 3.564 -3.629 1.00 0.00 C ATOM 760 CZ PHE A 55 -7.730 2.695 -4.700 1.00 0.00 C ATOM 0 H PHE A 55 -3.807 4.499 -2.894 1.00 0.00 H new ATOM 0 HA PHE A 55 -3.139 2.800 -0.657 1.00 0.00 H new ATOM 0 HB2 PHE A 55 -4.910 1.122 -1.215 1.00 0.00 H new ATOM 0 HB3 PHE A 55 -5.537 2.587 -0.487 1.00 0.00 H new ATOM 0 HD1 PHE A 55 -5.241 0.690 -3.636 1.00 0.00 H new ATOM 0 HD2 PHE A 55 -6.975 4.079 -1.724 1.00 0.00 H new ATOM 0 HE1 PHE A 55 -6.765 0.982 -5.539 1.00 0.00 H new ATOM 0 HE2 PHE A 55 -8.501 4.373 -3.626 1.00 0.00 H new ATOM 0 HZ PHE A 55 -8.402 2.822 -5.536 1.00 0.00 H new ATOM 770 N LYS A 56 -2.061 1.232 -2.283 1.00 0.00 N ATOM 771 CA LYS A 56 -1.251 0.479 -3.233 1.00 0.00 C ATOM 772 C LYS A 56 -1.592 -1.007 -3.180 1.00 0.00 C ATOM 773 O LYS A 56 -1.411 -1.660 -2.152 1.00 0.00 O ATOM 774 CB LYS A 56 0.237 0.682 -2.940 1.00 0.00 C ATOM 775 CG LYS A 56 0.690 2.126 -3.064 1.00 0.00 C ATOM 776 CD LYS A 56 2.203 2.245 -2.993 1.00 0.00 C ATOM 777 CE LYS A 56 2.669 3.651 -3.340 1.00 0.00 C ATOM 778 NZ LYS A 56 4.147 3.789 -3.225 1.00 0.00 N ATOM 0 H LYS A 56 -1.900 0.987 -1.306 1.00 0.00 H new ATOM 0 HA LYS A 56 -1.472 0.850 -4.234 1.00 0.00 H new ATOM 0 HB2 LYS A 56 0.452 0.328 -1.932 1.00 0.00 H new ATOM 0 HB3 LYS A 56 0.821 0.067 -3.625 1.00 0.00 H new ATOM 0 HG2 LYS A 56 0.336 2.539 -4.008 1.00 0.00 H new ATOM 0 HG3 LYS A 56 0.240 2.719 -2.268 1.00 0.00 H new ATOM 0 HD2 LYS A 56 2.543 1.985 -1.990 1.00 0.00 H new ATOM 0 HD3 LYS A 56 2.658 1.530 -3.679 1.00 0.00 H new ATOM 0 HE2 LYS A 56 2.359 3.896 -4.356 1.00 0.00 H new ATOM 0 HE3 LYS A 56 2.185 4.368 -2.677 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 4.425 4.761 -3.469 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 4.440 3.580 -2.249 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 4.610 3.123 -3.876 1.00 0.00 H new ATOM 792 N CYS A 57 -2.085 -1.536 -4.295 1.00 0.00 N ATOM 793 CA CYS A 57 -2.451 -2.945 -4.377 1.00 0.00 C ATOM 794 C CYS A 57 -1.477 -3.709 -5.270 1.00 0.00 C ATOM 795 O CYS A 57 -1.377 -3.441 -6.468 1.00 0.00 O ATOM 796 CB CYS A 57 -3.876 -3.094 -4.913 1.00 0.00 C ATOM 797 SG CYS A 57 -5.033 -1.822 -4.313 1.00 0.00 S ATOM 0 H CYS A 57 -2.240 -1.010 -5.155 1.00 0.00 H new ATOM 0 HA CYS A 57 -2.403 -3.366 -3.373 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -3.848 -3.060 -6.002 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -4.257 -4.077 -4.634 1.00 0.00 H new ATOM 802 N ASP A 58 -0.762 -4.660 -4.679 1.00 0.00 N ATOM 803 CA ASP A 58 0.203 -5.463 -5.420 1.00 0.00 C ATOM 804 C ASP A 58 -0.034 -6.952 -5.185 1.00 0.00 C ATOM 805 O ASP A 58 -0.549 -7.366 -4.146 1.00 0.00 O ATOM 806 CB ASP A 58 1.629 -5.091 -5.013 1.00 0.00 C ATOM 807 CG ASP A 58 1.829 -3.591 -4.910 1.00 0.00 C ATOM 808 OD1 ASP A 58 1.106 -2.950 -4.120 1.00 0.00 O ATOM 809 OD2 ASP A 58 2.708 -3.059 -5.620 1.00 0.00 O ATOM 0 H ASP A 58 -0.833 -4.894 -3.689 1.00 0.00 H new ATOM 0 HA ASP A 58 0.071 -5.255 -6.482 1.00 0.00 H new ATOM 0 HB2 ASP A 58 1.862 -5.552 -4.053 1.00 0.00 H new ATOM 0 HB3 ASP A 58 2.330 -5.499 -5.741 1.00 0.00 H new ATOM 814 N PRO A 59 0.348 -7.776 -6.172 1.00 0.00 N ATOM 815 CA PRO A 59 0.186 -9.231 -6.095 1.00 0.00 C ATOM 816 C PRO A 59 1.121 -9.865 -5.071 1.00 0.00 C ATOM 817 O PRO A 59 2.331 -9.636 -5.094 1.00 0.00 O ATOM 818 CB PRO A 59 0.542 -9.702 -7.507 1.00 0.00 C ATOM 819 CG PRO A 59 1.442 -8.642 -8.045 1.00 0.00 C ATOM 820 CD PRO A 59 0.968 -7.351 -7.438 1.00 0.00 C ATOM 0 HA PRO A 59 -0.818 -9.513 -5.777 1.00 0.00 H new ATOM 0 HB2 PRO A 59 1.040 -10.671 -7.487 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -0.350 -9.814 -8.123 1.00 0.00 H new ATOM 0 HG2 PRO A 59 2.481 -8.840 -7.780 1.00 0.00 H new ATOM 0 HG3 PRO A 59 1.393 -8.603 -9.133 1.00 0.00 H new ATOM 0 HD2 PRO A 59 1.794 -6.660 -7.269 1.00 0.00 H new ATOM 0 HD3 PRO A 59 0.253 -6.842 -8.084 1.00 0.00 H new ATOM 828 N HIS A 60 0.553 -10.663 -4.172 1.00 0.00 N ATOM 829 CA HIS A 60 1.336 -11.332 -3.139 1.00 0.00 C ATOM 830 C HIS A 60 1.455 -12.825 -3.429 1.00 0.00 C ATOM 831 O HIS A 60 0.652 -13.388 -4.172 1.00 0.00 O ATOM 832 CB HIS A 60 0.699 -11.116 -1.766 1.00 0.00 C ATOM 833 CG HIS A 60 1.134 -9.848 -1.097 1.00 0.00 C ATOM 834 ND1 HIS A 60 1.342 -9.749 0.262 1.00 0.00 N ATOM 835 CD2 HIS A 60 1.402 -8.624 -1.608 1.00 0.00 C ATOM 836 CE1 HIS A 60 1.717 -8.517 0.559 1.00 0.00 C ATOM 837 NE2 HIS A 60 1.762 -7.815 -0.559 1.00 0.00 N ATOM 0 H HIS A 60 -0.447 -10.862 -4.138 1.00 0.00 H new ATOM 0 HA HIS A 60 2.336 -10.899 -3.139 1.00 0.00 H new ATOM 0 HB2 HIS A 60 -0.385 -11.106 -1.875 1.00 0.00 H new ATOM 0 HB3 HIS A 60 0.947 -11.960 -1.123 1.00 0.00 H new ATOM 0 HD2 HIS A 60 1.344 -8.337 -2.648 1.00 0.00 H new ATOM 0 HE1 HIS A 60 1.947 -8.147 1.547 1.00 0.00 H new ATOM 0 HE2 HIS A 60 2.022 -6.831 -0.631 1.00 0.00 H new