USER MOD reduce.3.24.130724 H: found=0, std=0, add=452, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 453 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 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 ASN :FLIP amide:sc= -0.193 F(o=-1.2,f=-0.19) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 HIS : no HD1:sc= -1.69 K(o=-1.7,f=-2.5!) USER MOD Single : A 41 THR OG1 : rot 39:sc= 0.589 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 THR OG1 : rot -110:sc= -0.99 USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 LYS NZ :NH3+ 162:sc=-0.00579 (180deg=-0.107) USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 LYS NZ :NH3+ 146:sc= -0.252 (180deg=-1.34!) USER MOD Single : A 63 SER OG : rot 180:sc= -0.235 USER MOD Single : A 64 TYR OH : rot 165:sc= -1.01 USER MOD Single : A 66 HIS : no HD1:sc=-0.00233 X(o=-0.0023,f=0) USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 224 N TYR A 13 -5.370 -8.386 0.598 1.00 0.00 N ATOM 225 CA TYR A 13 -4.075 -7.869 0.173 1.00 0.00 C ATOM 226 C TYR A 13 -3.799 -8.214 -1.287 1.00 0.00 C ATOM 227 O TYR A 13 -4.500 -9.030 -1.886 1.00 0.00 O ATOM 228 CB TYR A 13 -2.963 -8.430 1.062 1.00 0.00 C ATOM 229 CG TYR A 13 -2.831 -9.933 0.999 1.00 0.00 C ATOM 230 CD1 TYR A 13 -3.861 -10.761 1.423 1.00 0.00 C ATOM 231 CD2 TYR A 13 -1.671 -10.525 0.515 1.00 0.00 C ATOM 232 CE1 TYR A 13 -3.742 -12.137 1.367 1.00 0.00 C ATOM 233 CE2 TYR A 13 -1.542 -11.899 0.456 1.00 0.00 C ATOM 234 CZ TYR A 13 -2.580 -12.700 0.882 1.00 0.00 C ATOM 235 OH TYR A 13 -2.455 -14.070 0.825 1.00 0.00 O ATOM 0 HA TYR A 13 -4.097 -6.784 0.270 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.015 -7.979 0.770 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.152 -8.134 2.094 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.772 -10.322 1.803 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -0.856 -9.900 0.179 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -4.553 -12.767 1.701 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.633 -12.343 0.078 1.00 0.00 H new ATOM 0 HH TYR A 13 -1.577 -14.303 0.458 1.00 0.00 H new ATOM 245 N GLY A 14 -2.775 -7.586 -1.855 1.00 0.00 N ATOM 246 CA GLY A 14 -2.426 -7.839 -3.242 1.00 0.00 C ATOM 247 C GLY A 14 -0.927 -7.833 -3.477 1.00 0.00 C ATOM 248 O GLY A 14 -0.150 -8.170 -2.584 1.00 0.00 O ATOM 0 H GLY A 14 -2.180 -6.907 -1.381 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -2.834 -8.803 -3.545 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -2.892 -7.083 -3.874 1.00 0.00 H new ATOM 252 N VAL A 15 -0.522 -7.448 -4.684 1.00 0.00 N ATOM 253 CA VAL A 15 0.891 -7.401 -5.039 1.00 0.00 C ATOM 254 C VAL A 15 1.264 -6.042 -5.626 1.00 0.00 C ATOM 255 O VAL A 15 0.477 -5.430 -6.347 1.00 0.00 O ATOM 256 CB VAL A 15 1.252 -8.504 -6.055 1.00 0.00 C ATOM 257 CG1 VAL A 15 2.754 -8.536 -6.309 1.00 0.00 C ATOM 258 CG2 VAL A 15 0.755 -9.856 -5.570 1.00 0.00 C ATOM 0 H VAL A 15 -1.154 -7.164 -5.433 1.00 0.00 H new ATOM 0 HA VAL A 15 1.455 -7.565 -4.121 1.00 0.00 H new ATOM 0 HB VAL A 15 0.757 -8.276 -6.999 1.00 0.00 H new ATOM 0 HG11 VAL A 15 2.985 -9.322 -7.029 1.00 0.00 H new ATOM 0 HG12 VAL A 15 3.076 -7.574 -6.707 1.00 0.00 H new ATOM 0 HG13 VAL A 15 3.277 -8.736 -5.374 1.00 0.00 H new ATOM 0 HG21 VAL A 15 1.018 -10.623 -6.298 1.00 0.00 H new ATOM 0 HG22 VAL A 15 1.218 -10.092 -4.612 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -0.328 -9.824 -5.451 1.00 0.00 H new ATOM 268 N ALA A 16 2.469 -5.578 -5.312 1.00 0.00 N ATOM 269 CA ALA A 16 2.948 -4.294 -5.810 1.00 0.00 C ATOM 270 C ALA A 16 4.119 -4.482 -6.767 1.00 0.00 C ATOM 271 O ALA A 16 5.192 -4.928 -6.364 1.00 0.00 O ATOM 272 CB ALA A 16 3.358 -3.399 -4.648 1.00 0.00 C ATOM 0 H ALA A 16 3.132 -6.072 -4.715 1.00 0.00 H new ATOM 0 HA ALA A 16 2.135 -3.817 -6.357 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.714 -2.443 -5.033 1.00 0.00 H new ATOM 0 HB2 ALA A 16 2.500 -3.231 -3.997 1.00 0.00 H new ATOM 0 HB3 ALA A 16 4.154 -3.881 -4.081 1.00 0.00 H new ATOM 278 N PHE A 17 3.912 -4.137 -8.034 1.00 0.00 N ATOM 279 CA PHE A 17 4.967 -4.272 -9.031 1.00 0.00 C ATOM 280 C PHE A 17 5.527 -2.908 -9.418 1.00 0.00 C ATOM 281 O PHE A 17 5.020 -2.248 -10.324 1.00 0.00 O ATOM 282 CB PHE A 17 4.442 -4.997 -10.274 1.00 0.00 C ATOM 283 CG PHE A 17 3.200 -4.384 -10.860 1.00 0.00 C ATOM 284 CD1 PHE A 17 1.955 -4.657 -10.318 1.00 0.00 C ATOM 285 CD2 PHE A 17 3.279 -3.536 -11.954 1.00 0.00 C ATOM 286 CE1 PHE A 17 0.811 -4.097 -10.856 1.00 0.00 C ATOM 287 CE2 PHE A 17 2.140 -2.973 -12.495 1.00 0.00 C ATOM 288 CZ PHE A 17 0.905 -3.253 -11.946 1.00 0.00 C ATOM 0 H PHE A 17 3.032 -3.765 -8.392 1.00 0.00 H new ATOM 0 HA PHE A 17 5.771 -4.863 -8.592 1.00 0.00 H new ATOM 0 HB2 PHE A 17 5.223 -5.007 -11.034 1.00 0.00 H new ATOM 0 HB3 PHE A 17 4.235 -6.036 -10.016 1.00 0.00 H new ATOM 0 HD1 PHE A 17 1.877 -5.315 -9.465 1.00 0.00 H new ATOM 0 HD2 PHE A 17 4.242 -3.313 -12.388 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.154 -4.319 -10.425 1.00 0.00 H new ATOM 0 HE2 PHE A 17 2.216 -2.314 -13.347 1.00 0.00 H new ATOM 0 HZ PHE A 17 0.013 -2.813 -12.368 1.00 0.00 H new ATOM 298 N TYR A 18 6.582 -2.495 -8.725 1.00 0.00 N ATOM 299 CA TYR A 18 7.223 -1.214 -8.995 1.00 0.00 C ATOM 300 C TYR A 18 8.631 -1.174 -8.409 1.00 0.00 C ATOM 301 O TYR A 18 9.065 -2.112 -7.741 1.00 0.00 O ATOM 302 CB TYR A 18 6.385 -0.070 -8.423 1.00 0.00 C ATOM 303 CG TYR A 18 6.304 1.135 -9.333 1.00 0.00 C ATOM 304 CD1 TYR A 18 5.493 1.124 -10.461 1.00 0.00 C ATOM 305 CD2 TYR A 18 7.038 2.282 -9.062 1.00 0.00 C ATOM 306 CE1 TYR A 18 5.418 2.224 -11.294 1.00 0.00 C ATOM 307 CE2 TYR A 18 6.967 3.387 -9.891 1.00 0.00 C ATOM 308 CZ TYR A 18 6.156 3.353 -11.005 1.00 0.00 C ATOM 309 OH TYR A 18 6.082 4.448 -11.833 1.00 0.00 O ATOM 0 H TYR A 18 7.012 -3.030 -7.971 1.00 0.00 H new ATOM 0 HA TYR A 18 7.297 -1.094 -10.076 1.00 0.00 H new ATOM 0 HB2 TYR A 18 5.377 -0.433 -8.225 1.00 0.00 H new ATOM 0 HB3 TYR A 18 6.808 0.236 -7.466 1.00 0.00 H new ATOM 0 HD1 TYR A 18 4.913 0.243 -10.690 1.00 0.00 H new ATOM 0 HD2 TYR A 18 7.675 2.312 -8.190 1.00 0.00 H new ATOM 0 HE1 TYR A 18 4.784 2.200 -12.168 1.00 0.00 H new ATOM 0 HE2 TYR A 18 7.544 4.272 -9.667 1.00 0.00 H new ATOM 0 HH TYR A 18 6.662 5.159 -11.488 1.00 0.00 H new ATOM 319 N ASN A 19 9.332 -0.073 -8.655 1.00 0.00 N ATOM 320 CA ASN A 19 10.686 0.106 -8.141 1.00 0.00 C ATOM 321 C ASN A 19 10.734 1.303 -7.195 1.00 0.00 C ATOM 322 O ASN A 19 11.530 2.224 -7.378 1.00 0.00 O ATOM 323 CB ASN A 19 11.671 0.304 -9.295 1.00 0.00 C ATOM 324 CG ASN A 19 11.853 -0.953 -10.122 1.00 0.00 C ATOM 325 OD1 ASN A 19 11.061 -1.086 -11.179 1.00 0.00 O flip ATOM 326 ND2 ASN A 19 12.697 -1.797 -9.814 1.00 0.00 N flip ATOM 0 H ASN A 19 8.985 0.711 -9.208 1.00 0.00 H new ATOM 0 HA ASN A 19 10.972 -0.790 -7.590 1.00 0.00 H new ATOM 0 HB2 ASN A 19 11.316 1.110 -9.937 1.00 0.00 H new ATOM 0 HB3 ASN A 19 12.636 0.616 -8.896 1.00 0.00 H new ATOM 0 HD21 ASN A 19 13.285 -1.654 -8.993 1.00 0.00 H new ATOM 0 HD22 ASN A 19 12.807 -2.638 -10.380 1.00 0.00 H new ATOM 333 N TYR A 20 9.865 1.284 -6.189 1.00 0.00 N ATOM 334 CA TYR A 20 9.790 2.369 -5.215 1.00 0.00 C ATOM 335 C TYR A 20 10.838 2.209 -4.118 1.00 0.00 C ATOM 336 O TYR A 20 11.094 1.101 -3.644 1.00 0.00 O ATOM 337 CB TYR A 20 8.393 2.420 -4.595 1.00 0.00 C ATOM 338 CG TYR A 20 8.093 3.713 -3.870 1.00 0.00 C ATOM 339 CD1 TYR A 20 8.783 4.061 -2.716 1.00 0.00 C ATOM 340 CD2 TYR A 20 7.120 4.585 -4.340 1.00 0.00 C ATOM 341 CE1 TYR A 20 8.512 5.241 -2.049 1.00 0.00 C ATOM 342 CE2 TYR A 20 6.843 5.768 -3.681 1.00 0.00 C ATOM 343 CZ TYR A 20 7.540 6.091 -2.537 1.00 0.00 C ATOM 344 OH TYR A 20 7.266 7.266 -1.877 1.00 0.00 O ATOM 0 H TYR A 20 9.201 0.527 -6.026 1.00 0.00 H new ATOM 0 HA TYR A 20 9.991 3.303 -5.739 1.00 0.00 H new ATOM 0 HB2 TYR A 20 7.652 2.275 -5.381 1.00 0.00 H new ATOM 0 HB3 TYR A 20 8.285 1.590 -3.897 1.00 0.00 H new ATOM 0 HD1 TYR A 20 9.545 3.398 -2.333 1.00 0.00 H new ATOM 0 HD2 TYR A 20 6.570 4.335 -5.235 1.00 0.00 H new ATOM 0 HE1 TYR A 20 9.057 5.496 -1.152 1.00 0.00 H new ATOM 0 HE2 TYR A 20 6.084 6.436 -4.061 1.00 0.00 H new ATOM 0 HH TYR A 20 6.557 7.750 -2.351 1.00 0.00 H new ATOM 354 N ASP A 21 11.433 3.327 -3.714 1.00 0.00 N ATOM 355 CA ASP A 21 12.448 3.325 -2.667 1.00 0.00 C ATOM 356 C ASP A 21 12.108 4.351 -1.589 1.00 0.00 C ATOM 357 O ASP A 21 12.309 5.551 -1.776 1.00 0.00 O ATOM 358 CB ASP A 21 13.826 3.628 -3.260 1.00 0.00 C ATOM 359 CG ASP A 21 14.280 2.564 -4.241 1.00 0.00 C ATOM 360 OD1 ASP A 21 14.607 1.446 -3.794 1.00 0.00 O ATOM 361 OD2 ASP A 21 14.307 2.851 -5.456 1.00 0.00 O ATOM 0 H ASP A 21 11.228 4.250 -4.098 1.00 0.00 H new ATOM 0 HA ASP A 21 12.469 2.334 -2.213 1.00 0.00 H new ATOM 0 HB2 ASP A 21 13.797 4.594 -3.764 1.00 0.00 H new ATOM 0 HB3 ASP A 21 14.555 3.710 -2.454 1.00 0.00 H new ATOM 366 N ALA A 22 11.587 3.870 -0.466 1.00 0.00 N ATOM 367 CA ALA A 22 11.210 4.743 0.639 1.00 0.00 C ATOM 368 C ALA A 22 12.401 5.555 1.138 1.00 0.00 C ATOM 369 O ALA A 22 13.553 5.245 0.831 1.00 0.00 O ATOM 370 CB ALA A 22 10.616 3.929 1.778 1.00 0.00 C ATOM 0 H ALA A 22 11.416 2.879 -0.297 1.00 0.00 H new ATOM 0 HA ALA A 22 10.458 5.441 0.270 1.00 0.00 H new ATOM 0 HB1 ALA A 22 10.340 4.595 2.595 1.00 0.00 H new ATOM 0 HB2 ALA A 22 9.730 3.401 1.425 1.00 0.00 H new ATOM 0 HB3 ALA A 22 11.352 3.207 2.131 1.00 0.00 H new ATOM 376 N ARG A 23 12.114 6.594 1.916 1.00 0.00 N ATOM 377 CA ARG A 23 13.154 7.455 2.465 1.00 0.00 C ATOM 378 C ARG A 23 12.783 7.923 3.870 1.00 0.00 C ATOM 379 O ARG A 23 13.196 8.995 4.307 1.00 0.00 O ATOM 380 CB ARG A 23 13.379 8.664 1.555 1.00 0.00 C ATOM 381 CG ARG A 23 12.108 9.439 1.246 1.00 0.00 C ATOM 382 CD ARG A 23 11.890 9.589 -0.252 1.00 0.00 C ATOM 383 NE ARG A 23 11.513 10.952 -0.616 1.00 0.00 N ATOM 384 CZ ARG A 23 12.342 11.993 -0.555 1.00 0.00 C ATOM 385 NH1 ARG A 23 13.592 11.832 -0.141 1.00 0.00 N ATOM 386 NH2 ARG A 23 11.919 13.200 -0.907 1.00 0.00 N ATOM 0 H ARG A 23 11.166 6.860 2.181 1.00 0.00 H new ATOM 0 HA ARG A 23 14.077 6.878 2.523 1.00 0.00 H new ATOM 0 HB2 ARG A 23 14.098 9.334 2.027 1.00 0.00 H new ATOM 0 HB3 ARG A 23 13.825 8.326 0.620 1.00 0.00 H new ATOM 0 HG2 ARG A 23 11.253 8.927 1.689 1.00 0.00 H new ATOM 0 HG3 ARG A 23 12.162 10.426 1.706 1.00 0.00 H new ATOM 0 HD2 ARG A 23 12.802 9.312 -0.781 1.00 0.00 H new ATOM 0 HD3 ARG A 23 11.111 8.899 -0.576 1.00 0.00 H new ATOM 0 HE ARG A 23 10.559 11.117 -0.936 1.00 0.00 H new ATOM 0 HH11 ARG A 23 13.923 10.907 0.133 1.00 0.00 H new ATOM 0 HH12 ARG A 23 14.222 12.633 -0.097 1.00 0.00 H new ATOM 0 HH21 ARG A 23 10.959 13.331 -1.225 1.00 0.00 H new ATOM 0 HH22 ARG A 23 12.554 13.997 -0.860 1.00 0.00 H new ATOM 400 N GLY A 24 11.999 7.108 4.571 1.00 0.00 N ATOM 401 CA GLY A 24 11.583 7.454 5.917 1.00 0.00 C ATOM 402 C GLY A 24 10.561 6.483 6.475 1.00 0.00 C ATOM 403 O GLY A 24 10.151 5.544 5.791 1.00 0.00 O ATOM 0 H GLY A 24 11.645 6.214 4.230 1.00 0.00 H new ATOM 0 HA2 GLY A 24 12.456 7.474 6.570 1.00 0.00 H new ATOM 0 HA3 GLY A 24 11.162 8.460 5.917 1.00 0.00 H new ATOM 407 N ALA A 25 10.149 6.707 7.717 1.00 0.00 N ATOM 408 CA ALA A 25 9.169 5.843 8.366 1.00 0.00 C ATOM 409 C ALA A 25 7.778 6.049 7.776 1.00 0.00 C ATOM 410 O ALA A 25 6.961 5.128 7.750 1.00 0.00 O ATOM 411 CB ALA A 25 9.152 6.099 9.864 1.00 0.00 C ATOM 0 H ALA A 25 10.478 7.480 8.296 1.00 0.00 H new ATOM 0 HA ALA A 25 9.460 4.808 8.188 1.00 0.00 H new ATOM 0 HB1 ALA A 25 8.416 5.448 10.336 1.00 0.00 H new ATOM 0 HB2 ALA A 25 10.138 5.893 10.279 1.00 0.00 H new ATOM 0 HB3 ALA A 25 8.889 7.140 10.052 1.00 0.00 H new ATOM 417 N ASP A 26 7.512 7.265 7.308 1.00 0.00 N ATOM 418 CA ASP A 26 6.217 7.592 6.722 1.00 0.00 C ATOM 419 C ASP A 26 5.976 6.793 5.445 1.00 0.00 C ATOM 420 O ASP A 26 4.834 6.479 5.104 1.00 0.00 O ATOM 421 CB ASP A 26 6.134 9.090 6.423 1.00 0.00 C ATOM 422 CG ASP A 26 5.554 9.878 7.580 1.00 0.00 C ATOM 423 OD1 ASP A 26 4.312 9.985 7.664 1.00 0.00 O ATOM 424 OD2 ASP A 26 6.342 10.390 8.403 1.00 0.00 O ATOM 0 H ASP A 26 8.176 8.039 7.323 1.00 0.00 H new ATOM 0 HA ASP A 26 5.444 7.327 7.444 1.00 0.00 H new ATOM 0 HB2 ASP A 26 7.130 9.468 6.193 1.00 0.00 H new ATOM 0 HB3 ASP A 26 5.521 9.247 5.536 1.00 0.00 H new ATOM 429 N GLU A 27 7.055 6.468 4.740 1.00 0.00 N ATOM 430 CA GLU A 27 6.955 5.707 3.498 1.00 0.00 C ATOM 431 C GLU A 27 7.661 4.361 3.624 1.00 0.00 C ATOM 432 O GLU A 27 8.464 4.151 4.534 1.00 0.00 O ATOM 433 CB GLU A 27 7.554 6.504 2.339 1.00 0.00 C ATOM 434 CG GLU A 27 6.572 7.470 1.695 1.00 0.00 C ATOM 435 CD GLU A 27 7.173 8.843 1.462 1.00 0.00 C ATOM 436 OE1 GLU A 27 7.803 9.382 2.396 1.00 0.00 O ATOM 437 OE2 GLU A 27 7.012 9.379 0.345 1.00 0.00 O ATOM 0 H GLU A 27 8.007 6.719 5.006 1.00 0.00 H new ATOM 0 HA GLU A 27 5.899 5.524 3.298 1.00 0.00 H new ATOM 0 HB2 GLU A 27 8.417 7.063 2.701 1.00 0.00 H new ATOM 0 HB3 GLU A 27 7.918 5.810 1.581 1.00 0.00 H new ATOM 0 HG2 GLU A 27 6.234 7.059 0.744 1.00 0.00 H new ATOM 0 HG3 GLU A 27 5.692 7.566 2.331 1.00 0.00 H new ATOM 444 N LEU A 28 7.359 3.453 2.702 1.00 0.00 N ATOM 445 CA LEU A 28 7.964 2.126 2.704 1.00 0.00 C ATOM 446 C LEU A 28 8.396 1.727 1.297 1.00 0.00 C ATOM 447 O LEU A 28 7.665 1.936 0.329 1.00 0.00 O ATOM 448 CB LEU A 28 6.981 1.095 3.265 1.00 0.00 C ATOM 449 CG LEU A 28 7.470 -0.353 3.240 1.00 0.00 C ATOM 450 CD1 LEU A 28 6.982 -1.102 4.471 1.00 0.00 C ATOM 451 CD2 LEU A 28 7.004 -1.049 1.970 1.00 0.00 C ATOM 0 H LEU A 28 6.697 3.612 1.942 1.00 0.00 H new ATOM 0 HA LEU A 28 8.848 2.155 3.341 1.00 0.00 H new ATOM 0 HB2 LEU A 28 6.746 1.364 4.295 1.00 0.00 H new ATOM 0 HB3 LEU A 28 6.052 1.157 2.699 1.00 0.00 H new ATOM 0 HG LEU A 28 8.560 -0.350 3.251 1.00 0.00 H new ATOM 0 HD11 LEU A 28 7.340 -2.131 4.436 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.364 -0.615 5.368 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.892 -1.097 4.492 1.00 0.00 H new ATOM 0 HD21 LEU A 28 7.361 -2.079 1.968 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.915 -1.042 1.930 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.402 -0.525 1.101 1.00 0.00 H new ATOM 463 N SER A 29 9.590 1.154 1.191 1.00 0.00 N ATOM 464 CA SER A 29 10.124 0.730 -0.099 1.00 0.00 C ATOM 465 C SER A 29 9.328 -0.442 -0.664 1.00 0.00 C ATOM 466 O SER A 29 8.978 -1.374 0.058 1.00 0.00 O ATOM 467 CB SER A 29 11.596 0.341 0.040 1.00 0.00 C ATOM 468 OG SER A 29 11.732 -0.966 0.569 1.00 0.00 O ATOM 0 H SER A 29 10.207 0.972 1.983 1.00 0.00 H new ATOM 0 HA SER A 29 10.038 1.568 -0.791 1.00 0.00 H new ATOM 0 HB2 SER A 29 12.083 0.395 -0.934 1.00 0.00 H new ATOM 0 HB3 SER A 29 12.104 1.054 0.690 1.00 0.00 H new ATOM 0 HG SER A 29 12.683 -1.190 0.646 1.00 0.00 H new ATOM 474 N LEU A 30 9.051 -0.386 -1.962 1.00 0.00 N ATOM 475 CA LEU A 30 8.300 -1.442 -2.630 1.00 0.00 C ATOM 476 C LEU A 30 9.032 -1.914 -3.881 1.00 0.00 C ATOM 477 O LEU A 30 9.560 -1.105 -4.646 1.00 0.00 O ATOM 478 CB LEU A 30 6.896 -0.951 -2.993 1.00 0.00 C ATOM 479 CG LEU A 30 5.777 -1.469 -2.088 1.00 0.00 C ATOM 480 CD1 LEU A 30 4.428 -0.940 -2.551 1.00 0.00 C ATOM 481 CD2 LEU A 30 5.776 -2.992 -2.057 1.00 0.00 C ATOM 0 H LEU A 30 9.335 0.380 -2.573 1.00 0.00 H new ATOM 0 HA LEU A 30 8.210 -2.284 -1.944 1.00 0.00 H new ATOM 0 HB2 LEU A 30 6.890 0.139 -2.966 1.00 0.00 H new ATOM 0 HB3 LEU A 30 6.678 -1.245 -4.020 1.00 0.00 H new ATOM 0 HG LEU A 30 5.957 -1.107 -1.076 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.644 -1.319 -1.895 1.00 0.00 H new ATOM 0 HD12 LEU A 30 4.434 0.149 -2.518 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.238 -1.271 -3.572 1.00 0.00 H new ATOM 0 HD21 LEU A 30 4.973 -3.342 -1.408 1.00 0.00 H new ATOM 0 HD22 LEU A 30 5.621 -3.376 -3.065 1.00 0.00 H new ATOM 0 HD23 LEU A 30 6.733 -3.349 -1.675 1.00 0.00 H new ATOM 493 N GLN A 31 9.062 -3.228 -4.083 1.00 0.00 N ATOM 494 CA GLN A 31 9.734 -3.808 -5.240 1.00 0.00 C ATOM 495 C GLN A 31 8.810 -4.771 -5.978 1.00 0.00 C ATOM 496 O GLN A 31 7.832 -5.261 -5.417 1.00 0.00 O ATOM 497 CB GLN A 31 11.007 -4.535 -4.806 1.00 0.00 C ATOM 498 CG GLN A 31 11.847 -3.750 -3.810 1.00 0.00 C ATOM 499 CD GLN A 31 13.332 -3.867 -4.081 1.00 0.00 C ATOM 500 OE1 GLN A 31 14.006 -2.872 -4.352 1.00 0.00 O ATOM 501 NE2 GLN A 31 13.854 -5.086 -4.010 1.00 0.00 N ATOM 0 H GLN A 31 8.629 -3.910 -3.461 1.00 0.00 H new ATOM 0 HA GLN A 31 10.001 -2.998 -5.918 1.00 0.00 H new ATOM 0 HB2 GLN A 31 10.735 -5.493 -4.364 1.00 0.00 H new ATOM 0 HB3 GLN A 31 11.611 -4.751 -5.688 1.00 0.00 H new ATOM 0 HG2 GLN A 31 11.557 -2.700 -3.844 1.00 0.00 H new ATOM 0 HG3 GLN A 31 11.636 -4.107 -2.802 1.00 0.00 H new ATOM 0 HE21 GLN A 31 13.259 -5.883 -3.782 1.00 0.00 H new ATOM 0 HE22 GLN A 31 14.849 -5.225 -4.183 1.00 0.00 H new ATOM 510 N ILE A 32 9.129 -5.036 -7.241 1.00 0.00 N ATOM 511 CA ILE A 32 8.327 -5.938 -8.057 1.00 0.00 C ATOM 512 C ILE A 32 8.414 -7.371 -7.544 1.00 0.00 C ATOM 513 O ILE A 32 9.490 -7.854 -7.191 1.00 0.00 O ATOM 514 CB ILE A 32 8.764 -5.896 -9.534 1.00 0.00 C ATOM 515 CG1 ILE A 32 8.766 -4.452 -10.042 1.00 0.00 C ATOM 516 CG2 ILE A 32 7.848 -6.762 -10.386 1.00 0.00 C ATOM 517 CD1 ILE A 32 9.837 -4.172 -11.071 1.00 0.00 C ATOM 0 H ILE A 32 9.937 -4.639 -7.720 1.00 0.00 H new ATOM 0 HA ILE A 32 7.294 -5.598 -7.985 1.00 0.00 H new ATOM 0 HB ILE A 32 9.776 -6.293 -9.610 1.00 0.00 H new ATOM 0 HG12 ILE A 32 7.791 -4.227 -10.475 1.00 0.00 H new ATOM 0 HG13 ILE A 32 8.902 -3.779 -9.196 1.00 0.00 H new ATOM 0 HG21 ILE A 32 8.172 -6.720 -11.426 1.00 0.00 H new ATOM 0 HG22 ILE A 32 7.890 -7.793 -10.034 1.00 0.00 H new ATOM 0 HG23 ILE A 32 6.825 -6.394 -10.309 1.00 0.00 H new ATOM 0 HD11 ILE A 32 9.777 -3.130 -11.384 1.00 0.00 H new ATOM 0 HD12 ILE A 32 10.818 -4.364 -10.637 1.00 0.00 H new ATOM 0 HD13 ILE A 32 9.689 -4.820 -11.935 1.00 0.00 H new ATOM 529 N GLY A 33 7.269 -8.044 -7.503 1.00 0.00 N ATOM 530 CA GLY A 33 7.229 -9.414 -7.030 1.00 0.00 C ATOM 531 C GLY A 33 6.961 -9.512 -5.538 1.00 0.00 C ATOM 532 O GLY A 33 6.837 -10.610 -4.996 1.00 0.00 O ATOM 0 H GLY A 33 6.367 -7.664 -7.790 1.00 0.00 H new ATOM 0 HA2 GLY A 33 6.454 -9.958 -7.571 1.00 0.00 H new ATOM 0 HA3 GLY A 33 8.178 -9.900 -7.257 1.00 0.00 H new ATOM 536 N ASP A 34 6.872 -8.363 -4.870 1.00 0.00 N ATOM 537 CA ASP A 34 6.618 -8.331 -3.435 1.00 0.00 C ATOM 538 C ASP A 34 5.131 -8.150 -3.149 1.00 0.00 C ATOM 539 O ASP A 34 4.449 -7.377 -3.820 1.00 0.00 O ATOM 540 CB ASP A 34 7.416 -7.203 -2.780 1.00 0.00 C ATOM 541 CG ASP A 34 8.888 -7.536 -2.651 1.00 0.00 C ATOM 542 OD1 ASP A 34 9.482 -7.998 -3.648 1.00 0.00 O ATOM 543 OD2 ASP A 34 9.448 -7.335 -1.553 1.00 0.00 O ATOM 0 H ASP A 34 6.972 -7.444 -5.301 1.00 0.00 H new ATOM 0 HA ASP A 34 6.937 -9.284 -3.014 1.00 0.00 H new ATOM 0 HB2 ASP A 34 7.303 -6.292 -3.368 1.00 0.00 H new ATOM 0 HB3 ASP A 34 7.005 -6.997 -1.792 1.00 0.00 H new ATOM 548 N THR A 35 4.639 -8.863 -2.141 1.00 0.00 N ATOM 549 CA THR A 35 3.233 -8.775 -1.760 1.00 0.00 C ATOM 550 C THR A 35 3.038 -7.717 -0.679 1.00 0.00 C ATOM 551 O THR A 35 3.902 -7.524 0.176 1.00 0.00 O ATOM 552 CB THR A 35 2.732 -10.130 -1.264 1.00 0.00 C ATOM 553 OG1 THR A 35 3.113 -11.164 -2.153 1.00 0.00 O ATOM 554 CG2 THR A 35 1.228 -10.190 -1.108 1.00 0.00 C ATOM 0 H THR A 35 5.191 -9.507 -1.574 1.00 0.00 H new ATOM 0 HA THR A 35 2.656 -8.486 -2.638 1.00 0.00 H new ATOM 0 HB THR A 35 3.190 -10.265 -0.284 1.00 0.00 H new ATOM 0 HG1 THR A 35 2.784 -12.023 -1.816 1.00 0.00 H new ATOM 0 HG21 THR A 35 0.938 -11.179 -0.753 1.00 0.00 H new ATOM 0 HG22 THR A 35 0.907 -9.437 -0.388 1.00 0.00 H new ATOM 0 HG23 THR A 35 0.754 -9.997 -2.071 1.00 0.00 H new ATOM 562 N VAL A 36 1.900 -7.031 -0.724 1.00 0.00 N ATOM 563 CA VAL A 36 1.605 -5.990 0.252 1.00 0.00 C ATOM 564 C VAL A 36 0.151 -6.048 0.710 1.00 0.00 C ATOM 565 O VAL A 36 -0.759 -6.232 -0.099 1.00 0.00 O ATOM 566 CB VAL A 36 1.891 -4.588 -0.314 1.00 0.00 C ATOM 567 CG1 VAL A 36 3.387 -4.320 -0.348 1.00 0.00 C ATOM 568 CG2 VAL A 36 1.284 -4.437 -1.701 1.00 0.00 C ATOM 0 H VAL A 36 1.171 -7.177 -1.422 1.00 0.00 H new ATOM 0 HA VAL A 36 2.258 -6.174 1.105 1.00 0.00 H new ATOM 0 HB VAL A 36 1.428 -3.851 0.342 1.00 0.00 H new ATOM 0 HG11 VAL A 36 3.569 -3.324 -0.751 1.00 0.00 H new ATOM 0 HG12 VAL A 36 3.791 -4.382 0.663 1.00 0.00 H new ATOM 0 HG13 VAL A 36 3.875 -5.062 -0.980 1.00 0.00 H new ATOM 0 HG21 VAL A 36 1.497 -3.439 -2.085 1.00 0.00 H new ATOM 0 HG22 VAL A 36 1.715 -5.182 -2.370 1.00 0.00 H new ATOM 0 HG23 VAL A 36 0.205 -4.581 -1.644 1.00 0.00 H new ATOM 578 N HIS A 37 -0.057 -5.882 2.011 1.00 0.00 N ATOM 579 CA HIS A 37 -1.399 -5.905 2.582 1.00 0.00 C ATOM 580 C HIS A 37 -1.864 -4.491 2.911 1.00 0.00 C ATOM 581 O HIS A 37 -1.301 -3.827 3.781 1.00 0.00 O ATOM 582 CB HIS A 37 -1.431 -6.780 3.837 1.00 0.00 C ATOM 583 CG HIS A 37 -2.781 -6.859 4.480 1.00 0.00 C ATOM 584 ND1 HIS A 37 -3.416 -5.769 5.038 1.00 0.00 N ATOM 585 CD2 HIS A 37 -3.621 -7.909 4.649 1.00 0.00 C ATOM 586 CE1 HIS A 37 -4.586 -6.145 5.523 1.00 0.00 C ATOM 587 NE2 HIS A 37 -4.734 -7.437 5.300 1.00 0.00 N ATOM 0 H HIS A 37 0.687 -5.730 2.691 1.00 0.00 H new ATOM 0 HA HIS A 37 -2.079 -6.330 1.844 1.00 0.00 H new ATOM 0 HB2 HIS A 37 -1.103 -7.786 3.576 1.00 0.00 H new ATOM 0 HB3 HIS A 37 -0.716 -6.389 4.561 1.00 0.00 H new ATOM 0 HD2 HIS A 37 -3.447 -8.926 4.331 1.00 0.00 H new ATOM 0 HE1 HIS A 37 -5.300 -5.504 6.018 1.00 0.00 H new ATOM 0 HE2 HIS A 37 -5.545 -7.995 5.568 1.00 0.00 H new ATOM 596 N ILE A 38 -2.892 -4.036 2.200 1.00 0.00 N ATOM 597 CA ILE A 38 -3.433 -2.696 2.402 1.00 0.00 C ATOM 598 C ILE A 38 -4.381 -2.647 3.595 1.00 0.00 C ATOM 599 O ILE A 38 -5.279 -3.480 3.725 1.00 0.00 O ATOM 600 CB ILE A 38 -4.183 -2.205 1.148 1.00 0.00 C ATOM 601 CG1 ILE A 38 -3.306 -2.366 -0.096 1.00 0.00 C ATOM 602 CG2 ILE A 38 -4.611 -0.754 1.319 1.00 0.00 C ATOM 603 CD1 ILE A 38 -4.009 -3.050 -1.248 1.00 0.00 C ATOM 0 H ILE A 38 -3.368 -4.577 1.478 1.00 0.00 H new ATOM 0 HA ILE A 38 -2.583 -2.042 2.597 1.00 0.00 H new ATOM 0 HB ILE A 38 -5.078 -2.814 1.018 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -2.967 -1.382 -0.421 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -2.417 -2.939 0.168 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -5.139 -0.423 0.425 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -5.270 -0.669 2.183 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -3.730 -0.130 1.472 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -3.327 -3.130 -2.095 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -4.325 -4.047 -0.941 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -4.882 -2.467 -1.539 1.00 0.00 H new ATOM 615 N LEU A 39 -4.179 -1.656 4.459 1.00 0.00 N ATOM 616 CA LEU A 39 -5.020 -1.481 5.638 1.00 0.00 C ATOM 617 C LEU A 39 -5.759 -0.144 5.590 1.00 0.00 C ATOM 618 O LEU A 39 -6.797 0.025 6.233 1.00 0.00 O ATOM 619 CB LEU A 39 -4.178 -1.573 6.912 1.00 0.00 C ATOM 620 CG LEU A 39 -3.058 -0.537 7.032 1.00 0.00 C ATOM 621 CD1 LEU A 39 -3.552 0.701 7.764 1.00 0.00 C ATOM 622 CD2 LEU A 39 -1.854 -1.137 7.742 1.00 0.00 C ATOM 0 H LEU A 39 -3.439 -0.961 4.364 1.00 0.00 H new ATOM 0 HA LEU A 39 -5.761 -2.281 5.646 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -4.839 -1.471 7.773 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -3.737 -2.568 6.965 1.00 0.00 H new ATOM 0 HG LEU A 39 -2.752 -0.240 6.029 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -2.742 1.426 7.840 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -4.383 1.142 7.214 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -3.885 0.424 8.764 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -1.066 -0.387 7.819 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -2.145 -1.462 8.741 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -1.486 -1.992 7.175 1.00 0.00 H new ATOM 634 N GLU A 40 -5.224 0.802 4.821 1.00 0.00 N ATOM 635 CA GLU A 40 -5.835 2.121 4.681 1.00 0.00 C ATOM 636 C GLU A 40 -5.892 2.530 3.212 1.00 0.00 C ATOM 637 O GLU A 40 -5.047 2.123 2.413 1.00 0.00 O ATOM 638 CB GLU A 40 -5.047 3.161 5.487 1.00 0.00 C ATOM 639 CG GLU A 40 -5.823 3.736 6.663 1.00 0.00 C ATOM 640 CD GLU A 40 -6.037 2.727 7.773 1.00 0.00 C ATOM 641 OE1 GLU A 40 -7.041 1.988 7.721 1.00 0.00 O ATOM 642 OE2 GLU A 40 -5.198 2.676 8.698 1.00 0.00 O ATOM 0 H GLU A 40 -4.366 0.678 4.284 1.00 0.00 H new ATOM 0 HA GLU A 40 -6.852 2.072 5.069 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -4.130 2.703 5.857 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -4.752 3.975 4.824 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -5.287 4.598 7.060 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -6.791 4.096 6.313 1.00 0.00 H new ATOM 649 N THR A 41 -6.892 3.333 2.856 1.00 0.00 N ATOM 650 CA THR A 41 -7.049 3.785 1.477 1.00 0.00 C ATOM 651 C THR A 41 -7.787 5.120 1.413 1.00 0.00 C ATOM 652 O THR A 41 -8.183 5.674 2.438 1.00 0.00 O ATOM 653 CB THR A 41 -7.799 2.732 0.659 1.00 0.00 C ATOM 654 OG1 THR A 41 -7.754 3.045 -0.722 1.00 0.00 O ATOM 655 CG2 THR A 41 -9.255 2.589 1.047 1.00 0.00 C ATOM 0 H THR A 41 -7.602 3.682 3.500 1.00 0.00 H new ATOM 0 HA THR A 41 -6.054 3.927 1.054 1.00 0.00 H new ATOM 0 HB THR A 41 -7.291 1.791 0.871 1.00 0.00 H new ATOM 0 HG1 THR A 41 -6.869 3.398 -0.949 1.00 0.00 H new ATOM 0 HG21 THR A 41 -9.724 1.825 0.426 1.00 0.00 H new ATOM 0 HG22 THR A 41 -9.325 2.298 2.095 1.00 0.00 H new ATOM 0 HG23 THR A 41 -9.766 3.540 0.900 1.00 0.00 H new ATOM 663 N TYR A 42 -7.968 5.628 0.196 1.00 0.00 N ATOM 664 CA TYR A 42 -8.660 6.896 -0.014 1.00 0.00 C ATOM 665 C TYR A 42 -8.763 7.215 -1.502 1.00 0.00 C ATOM 666 O TYR A 42 -9.860 7.272 -2.060 1.00 0.00 O ATOM 667 CB TYR A 42 -7.930 8.028 0.711 1.00 0.00 C ATOM 668 CG TYR A 42 -8.823 9.194 1.067 1.00 0.00 C ATOM 669 CD1 TYR A 42 -9.097 10.193 0.140 1.00 0.00 C ATOM 670 CD2 TYR A 42 -9.391 9.299 2.330 1.00 0.00 C ATOM 671 CE1 TYR A 42 -9.913 11.260 0.461 1.00 0.00 C ATOM 672 CE2 TYR A 42 -10.208 10.364 2.659 1.00 0.00 C ATOM 673 CZ TYR A 42 -10.465 11.341 1.722 1.00 0.00 C ATOM 674 OH TYR A 42 -11.278 12.402 2.047 1.00 0.00 O ATOM 0 H TYR A 42 -7.644 5.179 -0.661 1.00 0.00 H new ATOM 0 HA TYR A 42 -9.667 6.804 0.394 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -7.481 7.634 1.622 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -7.114 8.385 0.082 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -8.664 10.134 -0.848 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -9.191 8.536 3.067 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -10.118 12.027 -0.272 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -10.643 10.430 3.645 1.00 0.00 H new ATOM 0 HH TYR A 42 -11.585 12.307 2.973 1.00 0.00 H new ATOM 684 N GLU A 43 -7.614 7.426 -2.137 1.00 0.00 N ATOM 685 CA GLU A 43 -7.568 7.740 -3.560 1.00 0.00 C ATOM 686 C GLU A 43 -6.124 7.870 -4.032 1.00 0.00 C ATOM 687 O GLU A 43 -5.477 8.893 -3.810 1.00 0.00 O ATOM 688 CB GLU A 43 -8.327 9.037 -3.846 1.00 0.00 C ATOM 689 CG GLU A 43 -8.652 9.238 -5.317 1.00 0.00 C ATOM 690 CD GLU A 43 -9.230 10.609 -5.606 1.00 0.00 C ATOM 691 OE1 GLU A 43 -9.815 11.214 -4.681 1.00 0.00 O ATOM 692 OE2 GLU A 43 -9.099 11.080 -6.755 1.00 0.00 O ATOM 0 H GLU A 43 -6.700 7.385 -1.686 1.00 0.00 H new ATOM 0 HA GLU A 43 -8.044 6.925 -4.105 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -9.255 9.039 -3.274 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -7.733 9.881 -3.495 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -7.746 9.098 -5.907 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -9.362 8.474 -5.636 1.00 0.00 H new ATOM 699 N GLY A 44 -5.621 6.822 -4.678 1.00 0.00 N ATOM 700 CA GLY A 44 -4.253 6.840 -5.161 1.00 0.00 C ATOM 701 C GLY A 44 -3.250 6.942 -4.030 1.00 0.00 C ATOM 702 O GLY A 44 -2.143 7.445 -4.212 1.00 0.00 O ATOM 0 H GLY A 44 -6.135 5.963 -4.875 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -4.060 5.934 -5.735 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -4.120 7.682 -5.840 1.00 0.00 H new ATOM 706 N TRP A 45 -3.647 6.463 -2.854 1.00 0.00 N ATOM 707 CA TRP A 45 -2.786 6.500 -1.678 1.00 0.00 C ATOM 708 C TRP A 45 -3.250 5.473 -0.649 1.00 0.00 C ATOM 709 O TRP A 45 -4.210 5.711 0.084 1.00 0.00 O ATOM 710 CB TRP A 45 -2.817 7.900 -1.054 1.00 0.00 C ATOM 711 CG TRP A 45 -1.484 8.591 -0.920 1.00 0.00 C ATOM 712 CD1 TRP A 45 -1.301 9.868 -0.473 1.00 0.00 C ATOM 713 CD2 TRP A 45 -0.164 8.083 -1.216 1.00 0.00 C ATOM 714 NE1 TRP A 45 0.029 10.192 -0.477 1.00 0.00 N ATOM 715 CE2 TRP A 45 0.749 9.120 -0.925 1.00 0.00 C ATOM 716 CE3 TRP A 45 0.345 6.867 -1.696 1.00 0.00 C ATOM 717 CZ2 TRP A 45 2.124 8.979 -1.097 1.00 0.00 C ATOM 718 CZ3 TRP A 45 1.712 6.733 -1.864 1.00 0.00 C ATOM 719 CH2 TRP A 45 2.585 7.782 -1.565 1.00 0.00 C ATOM 0 H TRP A 45 -4.562 6.044 -2.691 1.00 0.00 H new ATOM 0 HA TRP A 45 -1.767 6.261 -1.984 1.00 0.00 H new ATOM 0 HB2 TRP A 45 -3.472 8.530 -1.655 1.00 0.00 H new ATOM 0 HB3 TRP A 45 -3.267 7.825 -0.064 1.00 0.00 H new ATOM 0 HD1 TRP A 45 -2.095 10.530 -0.160 1.00 0.00 H new ATOM 0 HE1 TRP A 45 0.420 11.090 -0.191 1.00 0.00 H new ATOM 0 HE3 TRP A 45 -0.319 6.049 -1.931 1.00 0.00 H new ATOM 0 HZ2 TRP A 45 2.802 9.788 -0.868 1.00 0.00 H new ATOM 0 HZ3 TRP A 45 2.112 5.800 -2.233 1.00 0.00 H new ATOM 0 HH2 TRP A 45 3.647 7.643 -1.707 1.00 0.00 H new ATOM 730 N TYR A 46 -2.572 4.331 -0.595 1.00 0.00 N ATOM 731 CA TYR A 46 -2.936 3.280 0.350 1.00 0.00 C ATOM 732 C TYR A 46 -1.787 2.975 1.305 1.00 0.00 C ATOM 733 O TYR A 46 -0.616 3.061 0.935 1.00 0.00 O ATOM 734 CB TYR A 46 -3.338 2.002 -0.389 1.00 0.00 C ATOM 735 CG TYR A 46 -4.230 2.228 -1.591 1.00 0.00 C ATOM 736 CD1 TYR A 46 -5.137 3.281 -1.627 1.00 0.00 C ATOM 737 CD2 TYR A 46 -4.165 1.382 -2.691 1.00 0.00 C ATOM 738 CE1 TYR A 46 -5.952 3.483 -2.724 1.00 0.00 C ATOM 739 CE2 TYR A 46 -4.977 1.577 -3.790 1.00 0.00 C ATOM 740 CZ TYR A 46 -5.868 2.629 -3.802 1.00 0.00 C ATOM 741 OH TYR A 46 -6.678 2.827 -4.898 1.00 0.00 O ATOM 0 H TYR A 46 -1.773 4.110 -1.190 1.00 0.00 H new ATOM 0 HA TYR A 46 -3.786 3.642 0.929 1.00 0.00 H new ATOM 0 HB2 TYR A 46 -2.435 1.486 -0.714 1.00 0.00 H new ATOM 0 HB3 TYR A 46 -3.850 1.339 0.309 1.00 0.00 H new ATOM 0 HD1 TYR A 46 -5.206 3.952 -0.784 1.00 0.00 H new ATOM 0 HD2 TYR A 46 -3.467 0.558 -2.686 1.00 0.00 H new ATOM 0 HE1 TYR A 46 -6.651 4.306 -2.737 1.00 0.00 H new ATOM 0 HE2 TYR A 46 -4.915 0.909 -4.636 1.00 0.00 H new ATOM 0 HH TYR A 46 -6.493 2.138 -5.570 1.00 0.00 H new ATOM 751 N ARG A 47 -2.137 2.610 2.534 1.00 0.00 N ATOM 752 CA ARG A 47 -1.143 2.280 3.549 1.00 0.00 C ATOM 753 C ARG A 47 -1.239 0.808 3.932 1.00 0.00 C ATOM 754 O ARG A 47 -2.320 0.218 3.899 1.00 0.00 O ATOM 755 CB ARG A 47 -1.335 3.160 4.786 1.00 0.00 C ATOM 756 CG ARG A 47 -0.351 2.859 5.906 1.00 0.00 C ATOM 757 CD ARG A 47 0.150 4.132 6.568 1.00 0.00 C ATOM 758 NE ARG A 47 -0.947 4.998 6.993 1.00 0.00 N ATOM 759 CZ ARG A 47 -0.780 6.236 7.451 1.00 0.00 C ATOM 760 NH1 ARG A 47 0.436 6.758 7.545 1.00 0.00 N ATOM 761 NH2 ARG A 47 -1.833 6.955 7.816 1.00 0.00 N ATOM 0 H ARG A 47 -3.103 2.535 2.852 1.00 0.00 H new ATOM 0 HA ARG A 47 -0.152 2.467 3.135 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -1.234 4.206 4.497 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -2.350 3.029 5.161 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -0.831 2.225 6.652 1.00 0.00 H new ATOM 0 HG3 ARG A 47 0.495 2.299 5.507 1.00 0.00 H new ATOM 0 HD2 ARG A 47 0.763 3.874 7.431 1.00 0.00 H new ATOM 0 HD3 ARG A 47 0.791 4.674 5.872 1.00 0.00 H new ATOM 0 HE ARG A 47 -1.897 4.632 6.935 1.00 0.00 H new ATOM 0 HH11 ARG A 47 1.249 6.210 7.265 1.00 0.00 H new ATOM 0 HH12 ARG A 47 0.558 7.708 7.897 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -2.770 6.559 7.746 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -1.706 7.904 8.167 1.00 0.00 H new ATOM 775 N GLY A 48 -0.106 0.217 4.294 1.00 0.00 N ATOM 776 CA GLY A 48 -0.093 -1.182 4.674 1.00 0.00 C ATOM 777 C GLY A 48 1.298 -1.687 4.995 1.00 0.00 C ATOM 778 O GLY A 48 2.181 -0.909 5.357 1.00 0.00 O ATOM 0 H GLY A 48 0.802 0.681 4.331 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -0.736 -1.324 5.542 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -0.514 -1.778 3.864 1.00 0.00 H new ATOM 782 N TYR A 49 1.496 -2.995 4.861 1.00 0.00 N ATOM 783 CA TYR A 49 2.790 -3.605 5.139 1.00 0.00 C ATOM 784 C TYR A 49 3.041 -4.792 4.216 1.00 0.00 C ATOM 785 O TYR A 49 2.130 -5.566 3.921 1.00 0.00 O ATOM 786 CB TYR A 49 2.862 -4.056 6.599 1.00 0.00 C ATOM 787 CG TYR A 49 1.722 -4.958 7.014 1.00 0.00 C ATOM 788 CD1 TYR A 49 1.789 -6.331 6.810 1.00 0.00 C ATOM 789 CD2 TYR A 49 0.580 -4.439 7.609 1.00 0.00 C ATOM 790 CE1 TYR A 49 0.749 -7.160 7.186 1.00 0.00 C ATOM 791 CE2 TYR A 49 -0.465 -5.261 7.990 1.00 0.00 C ATOM 792 CZ TYR A 49 -0.374 -6.620 7.776 1.00 0.00 C ATOM 793 OH TYR A 49 -1.411 -7.443 8.153 1.00 0.00 O ATOM 0 H TYR A 49 0.776 -3.652 4.561 1.00 0.00 H new ATOM 0 HA TYR A 49 3.562 -2.857 4.958 1.00 0.00 H new ATOM 0 HB2 TYR A 49 3.805 -4.578 6.763 1.00 0.00 H new ATOM 0 HB3 TYR A 49 2.870 -3.176 7.242 1.00 0.00 H new ATOM 0 HD1 TYR A 49 2.668 -6.757 6.350 1.00 0.00 H new ATOM 0 HD2 TYR A 49 0.506 -3.375 7.777 1.00 0.00 H new ATOM 0 HE1 TYR A 49 0.816 -8.225 7.019 1.00 0.00 H new ATOM 0 HE2 TYR A 49 -1.346 -4.841 8.452 1.00 0.00 H new ATOM 0 HH TYR A 49 -2.126 -6.906 8.554 1.00 0.00 H new ATOM 803 N THR A 50 4.282 -4.931 3.763 1.00 0.00 N ATOM 804 CA THR A 50 4.654 -6.024 2.874 1.00 0.00 C ATOM 805 C THR A 50 4.591 -7.363 3.602 1.00 0.00 C ATOM 806 O THR A 50 4.770 -7.429 4.818 1.00 0.00 O ATOM 807 CB THR A 50 6.060 -5.799 2.314 1.00 0.00 C ATOM 808 OG1 THR A 50 6.812 -4.955 3.169 1.00 0.00 O ATOM 809 CG2 THR A 50 6.065 -5.175 0.935 1.00 0.00 C ATOM 0 H THR A 50 5.048 -4.299 3.997 1.00 0.00 H new ATOM 0 HA THR A 50 3.942 -6.046 2.049 1.00 0.00 H new ATOM 0 HB THR A 50 6.504 -6.792 2.247 1.00 0.00 H new ATOM 0 HG1 THR A 50 6.949 -4.088 2.734 1.00 0.00 H new ATOM 0 HG21 THR A 50 7.094 -5.044 0.599 1.00 0.00 H new ATOM 0 HG22 THR A 50 5.536 -5.826 0.239 1.00 0.00 H new ATOM 0 HG23 THR A 50 5.569 -4.205 0.973 1.00 0.00 H new ATOM 817 N LEU A 51 4.334 -8.428 2.849 1.00 0.00 N ATOM 818 CA LEU A 51 4.247 -9.766 3.422 1.00 0.00 C ATOM 819 C LEU A 51 5.556 -10.151 4.105 1.00 0.00 C ATOM 820 O LEU A 51 5.560 -10.906 5.078 1.00 0.00 O ATOM 821 CB LEU A 51 3.904 -10.787 2.334 1.00 0.00 C ATOM 822 CG LEU A 51 2.415 -11.118 2.204 1.00 0.00 C ATOM 823 CD1 LEU A 51 1.932 -11.888 3.421 1.00 0.00 C ATOM 824 CD2 LEU A 51 1.602 -9.846 2.017 1.00 0.00 C ATOM 0 H LEU A 51 4.182 -8.390 1.841 1.00 0.00 H new ATOM 0 HA LEU A 51 3.455 -9.764 4.171 1.00 0.00 H new ATOM 0 HB2 LEU A 51 4.262 -10.409 1.376 1.00 0.00 H new ATOM 0 HB3 LEU A 51 4.449 -11.709 2.537 1.00 0.00 H new ATOM 0 HG LEU A 51 2.276 -11.747 1.324 1.00 0.00 H new ATOM 0 HD11 LEU A 51 0.871 -12.115 3.311 1.00 0.00 H new ATOM 0 HD12 LEU A 51 2.494 -12.818 3.510 1.00 0.00 H new ATOM 0 HD13 LEU A 51 2.083 -11.285 4.316 1.00 0.00 H new ATOM 0 HD21 LEU A 51 0.546 -10.099 1.926 1.00 0.00 H new ATOM 0 HD22 LEU A 51 1.746 -9.192 2.877 1.00 0.00 H new ATOM 0 HD23 LEU A 51 1.931 -9.333 1.113 1.00 0.00 H new ATOM 836 N ARG A 52 6.664 -9.630 3.590 1.00 0.00 N ATOM 837 CA ARG A 52 7.978 -9.920 4.150 1.00 0.00 C ATOM 838 C ARG A 52 8.230 -9.085 5.403 1.00 0.00 C ATOM 839 O ARG A 52 8.683 -9.603 6.425 1.00 0.00 O ATOM 840 CB ARG A 52 9.070 -9.645 3.114 1.00 0.00 C ATOM 841 CG ARG A 52 9.198 -10.736 2.062 1.00 0.00 C ATOM 842 CD ARG A 52 9.955 -11.941 2.598 1.00 0.00 C ATOM 843 NE ARG A 52 9.050 -12.975 3.097 1.00 0.00 N ATOM 844 CZ ARG A 52 9.411 -14.241 3.295 1.00 0.00 C ATOM 845 NH1 ARG A 52 10.653 -14.633 3.037 1.00 0.00 N ATOM 846 NH2 ARG A 52 8.526 -15.118 3.752 1.00 0.00 N ATOM 0 H ARG A 52 6.678 -9.004 2.785 1.00 0.00 H new ATOM 0 HA ARG A 52 8.004 -10.975 4.424 1.00 0.00 H new ATOM 0 HB2 ARG A 52 8.859 -8.697 2.619 1.00 0.00 H new ATOM 0 HB3 ARG A 52 10.025 -9.532 3.626 1.00 0.00 H new ATOM 0 HG2 ARG A 52 8.205 -11.045 1.734 1.00 0.00 H new ATOM 0 HG3 ARG A 52 9.714 -10.341 1.187 1.00 0.00 H new ATOM 0 HD2 ARG A 52 10.581 -12.357 1.809 1.00 0.00 H new ATOM 0 HD3 ARG A 52 10.621 -11.624 3.400 1.00 0.00 H new ATOM 0 HE ARG A 52 8.087 -12.711 3.305 1.00 0.00 H new ATOM 0 HH11 ARG A 52 11.337 -13.963 2.685 1.00 0.00 H new ATOM 0 HH12 ARG A 52 10.924 -15.604 3.191 1.00 0.00 H new ATOM 0 HH21 ARG A 52 7.570 -14.822 3.951 1.00 0.00 H new ATOM 0 HH22 ARG A 52 8.801 -16.088 3.904 1.00 0.00 H new ATOM 860 N LYS A 53 7.934 -7.794 5.318 1.00 0.00 N ATOM 861 CA LYS A 53 8.128 -6.889 6.445 1.00 0.00 C ATOM 862 C LYS A 53 6.795 -6.547 7.104 1.00 0.00 C ATOM 863 O LYS A 53 6.164 -5.544 6.768 1.00 0.00 O ATOM 864 CB LYS A 53 8.826 -5.608 5.986 1.00 0.00 C ATOM 865 CG LYS A 53 9.990 -5.854 5.041 1.00 0.00 C ATOM 866 CD LYS A 53 10.522 -4.553 4.460 1.00 0.00 C ATOM 867 CE LYS A 53 9.869 -4.226 3.128 1.00 0.00 C ATOM 868 NZ LYS A 53 10.829 -4.346 1.995 1.00 0.00 N ATOM 0 H LYS A 53 7.559 -7.350 4.480 1.00 0.00 H new ATOM 0 HA LYS A 53 8.757 -7.394 7.178 1.00 0.00 H new ATOM 0 HB2 LYS A 53 8.098 -4.965 5.492 1.00 0.00 H new ATOM 0 HB3 LYS A 53 9.187 -5.068 6.861 1.00 0.00 H new ATOM 0 HG2 LYS A 53 10.789 -6.369 5.573 1.00 0.00 H new ATOM 0 HG3 LYS A 53 9.670 -6.511 4.232 1.00 0.00 H new ATOM 0 HD2 LYS A 53 10.342 -3.740 5.163 1.00 0.00 H new ATOM 0 HD3 LYS A 53 11.601 -4.628 4.328 1.00 0.00 H new ATOM 0 HE2 LYS A 53 9.026 -4.897 2.962 1.00 0.00 H new ATOM 0 HE3 LYS A 53 9.469 -3.213 3.159 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 10.345 -4.115 1.104 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 11.621 -3.688 2.140 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 11.192 -5.319 1.949 1.00 0.00 H new ATOM 882 N LYS A 54 6.371 -7.389 8.041 1.00 0.00 N ATOM 883 CA LYS A 54 5.111 -7.177 8.744 1.00 0.00 C ATOM 884 C LYS A 54 5.259 -6.101 9.816 1.00 0.00 C ATOM 885 O LYS A 54 4.323 -5.349 10.089 1.00 0.00 O ATOM 886 CB LYS A 54 4.633 -8.483 9.381 1.00 0.00 C ATOM 887 CG LYS A 54 4.418 -9.606 8.380 1.00 0.00 C ATOM 888 CD LYS A 54 2.940 -9.812 8.075 1.00 0.00 C ATOM 889 CE LYS A 54 2.527 -11.264 8.271 1.00 0.00 C ATOM 890 NZ LYS A 54 2.616 -11.678 9.698 1.00 0.00 N ATOM 0 H LYS A 54 6.881 -8.224 8.331 1.00 0.00 H new ATOM 0 HA LYS A 54 4.371 -6.841 8.017 1.00 0.00 H new ATOM 0 HB2 LYS A 54 5.364 -8.804 10.123 1.00 0.00 H new ATOM 0 HB3 LYS A 54 3.700 -8.298 9.912 1.00 0.00 H new ATOM 0 HG2 LYS A 54 4.952 -9.379 7.457 1.00 0.00 H new ATOM 0 HG3 LYS A 54 4.841 -10.530 8.773 1.00 0.00 H new ATOM 0 HD2 LYS A 54 2.341 -9.172 8.723 1.00 0.00 H new ATOM 0 HD3 LYS A 54 2.734 -9.509 7.048 1.00 0.00 H new ATOM 0 HE2 LYS A 54 1.506 -11.402 7.916 1.00 0.00 H new ATOM 0 HE3 LYS A 54 3.165 -11.908 7.666 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 2.055 -12.541 9.845 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 3.609 -11.864 9.944 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 2.246 -10.918 10.304 1.00 0.00 H new ATOM 904 N SER A 55 6.441 -6.033 10.418 1.00 0.00 N ATOM 905 CA SER A 55 6.713 -5.049 11.461 1.00 0.00 C ATOM 906 C SER A 55 6.787 -3.641 10.878 1.00 0.00 C ATOM 907 O SER A 55 6.466 -2.662 11.551 1.00 0.00 O ATOM 908 CB SER A 55 8.020 -5.385 12.179 1.00 0.00 C ATOM 909 OG SER A 55 8.101 -4.725 13.431 1.00 0.00 O ATOM 0 H SER A 55 7.226 -6.647 10.202 1.00 0.00 H new ATOM 0 HA SER A 55 5.893 -5.082 12.178 1.00 0.00 H new ATOM 0 HB2 SER A 55 8.090 -6.463 12.328 1.00 0.00 H new ATOM 0 HB3 SER A 55 8.866 -5.094 11.556 1.00 0.00 H new ATOM 0 HG SER A 55 8.946 -4.958 13.870 1.00 0.00 H new ATOM 915 N LYS A 56 7.214 -3.546 9.623 1.00 0.00 N ATOM 916 CA LYS A 56 7.332 -2.257 8.952 1.00 0.00 C ATOM 917 C LYS A 56 6.024 -1.879 8.264 1.00 0.00 C ATOM 918 O LYS A 56 5.278 -2.745 7.809 1.00 0.00 O ATOM 919 CB LYS A 56 8.472 -2.296 7.930 1.00 0.00 C ATOM 920 CG LYS A 56 9.682 -1.468 8.338 1.00 0.00 C ATOM 921 CD LYS A 56 10.958 -2.295 8.321 1.00 0.00 C ATOM 922 CE LYS A 56 11.843 -1.980 9.516 1.00 0.00 C ATOM 923 NZ LYS A 56 13.176 -2.635 9.408 1.00 0.00 N ATOM 0 H LYS A 56 7.484 -4.346 9.051 1.00 0.00 H new ATOM 0 HA LYS A 56 7.554 -1.500 9.704 1.00 0.00 H new ATOM 0 HB2 LYS A 56 8.782 -3.330 7.783 1.00 0.00 H new ATOM 0 HB3 LYS A 56 8.102 -1.935 6.970 1.00 0.00 H new ATOM 0 HG2 LYS A 56 9.788 -0.620 7.661 1.00 0.00 H new ATOM 0 HG3 LYS A 56 9.525 -1.061 9.337 1.00 0.00 H new ATOM 0 HD2 LYS A 56 10.705 -3.355 8.324 1.00 0.00 H new ATOM 0 HD3 LYS A 56 11.507 -2.100 7.399 1.00 0.00 H new ATOM 0 HE2 LYS A 56 11.974 -0.901 9.596 1.00 0.00 H new ATOM 0 HE3 LYS A 56 11.349 -2.310 10.430 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 13.749 -2.395 10.242 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 13.053 -3.666 9.357 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 13.658 -2.301 8.549 1.00 0.00 H new ATOM 937 N LYS A 57 5.754 -0.580 8.194 1.00 0.00 N ATOM 938 CA LYS A 57 4.536 -0.085 7.562 1.00 0.00 C ATOM 939 C LYS A 57 4.835 1.115 6.669 1.00 0.00 C ATOM 940 O LYS A 57 5.816 1.830 6.883 1.00 0.00 O ATOM 941 CB LYS A 57 3.504 0.300 8.624 1.00 0.00 C ATOM 942 CG LYS A 57 2.822 -0.894 9.272 1.00 0.00 C ATOM 943 CD LYS A 57 1.349 -0.624 9.527 1.00 0.00 C ATOM 944 CE LYS A 57 0.880 -1.259 10.826 1.00 0.00 C ATOM 945 NZ LYS A 57 1.720 -0.842 11.982 1.00 0.00 N ATOM 0 H LYS A 57 6.362 0.149 8.567 1.00 0.00 H new ATOM 0 HA LYS A 57 4.129 -0.884 6.943 1.00 0.00 H new ATOM 0 HB2 LYS A 57 3.994 0.891 9.397 1.00 0.00 H new ATOM 0 HB3 LYS A 57 2.746 0.937 8.168 1.00 0.00 H new ATOM 0 HG2 LYS A 57 2.927 -1.767 8.628 1.00 0.00 H new ATOM 0 HG3 LYS A 57 3.318 -1.131 10.213 1.00 0.00 H new ATOM 0 HD2 LYS A 57 1.177 0.452 9.564 1.00 0.00 H new ATOM 0 HD3 LYS A 57 0.758 -1.013 8.697 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -0.157 -0.981 11.012 1.00 0.00 H new ATOM 0 HE3 LYS A 57 0.907 -2.344 10.730 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 1.129 -0.776 12.835 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 2.472 -1.544 12.136 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 2.147 0.085 11.784 1.00 0.00 H new ATOM 959 N GLY A 58 3.987 1.332 5.670 1.00 0.00 N ATOM 960 CA GLY A 58 4.181 2.447 4.763 1.00 0.00 C ATOM 961 C GLY A 58 3.015 2.633 3.810 1.00 0.00 C ATOM 962 O GLY A 58 2.008 1.932 3.906 1.00 0.00 O ATOM 0 H GLY A 58 3.169 0.756 5.472 1.00 0.00 H new ATOM 0 HA2 GLY A 58 4.323 3.360 5.341 1.00 0.00 H new ATOM 0 HA3 GLY A 58 5.094 2.289 4.188 1.00 0.00 H new ATOM 966 N ILE A 59 3.154 3.580 2.888 1.00 0.00 N ATOM 967 CA ILE A 59 2.107 3.857 1.912 1.00 0.00 C ATOM 968 C ILE A 59 2.642 3.747 0.489 1.00 0.00 C ATOM 969 O ILE A 59 3.839 3.909 0.251 1.00 0.00 O ATOM 970 CB ILE A 59 1.506 5.260 2.117 1.00 0.00 C ATOM 971 CG1 ILE A 59 2.599 6.327 2.018 1.00 0.00 C ATOM 972 CG2 ILE A 59 0.797 5.342 3.461 1.00 0.00 C ATOM 973 CD1 ILE A 59 2.074 7.695 1.647 1.00 0.00 C ATOM 0 H ILE A 59 3.982 4.169 2.796 1.00 0.00 H new ATOM 0 HA ILE A 59 1.327 3.111 2.063 1.00 0.00 H new ATOM 0 HB ILE A 59 0.774 5.444 1.331 1.00 0.00 H new ATOM 0 HG12 ILE A 59 3.119 6.393 2.974 1.00 0.00 H new ATOM 0 HG13 ILE A 59 3.334 6.015 1.276 1.00 0.00 H new ATOM 0 HG21 ILE A 59 0.378 6.340 3.591 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -0.005 4.604 3.495 1.00 0.00 H new ATOM 0 HG23 ILE A 59 1.509 5.141 4.261 1.00 0.00 H new ATOM 0 HD11 ILE A 59 2.903 8.401 1.595 1.00 0.00 H new ATOM 0 HD12 ILE A 59 1.579 7.644 0.677 1.00 0.00 H new ATOM 0 HD13 ILE A 59 1.361 8.028 2.401 1.00 0.00 H new ATOM 985 N PHE A 60 1.750 3.468 -0.456 1.00 0.00 N ATOM 986 CA PHE A 60 2.134 3.335 -1.856 1.00 0.00 C ATOM 987 C PHE A 60 0.978 3.710 -2.779 1.00 0.00 C ATOM 988 O PHE A 60 -0.188 3.529 -2.432 1.00 0.00 O ATOM 989 CB PHE A 60 2.588 1.903 -2.146 1.00 0.00 C ATOM 990 CG PHE A 60 1.600 0.860 -1.710 1.00 0.00 C ATOM 991 CD1 PHE A 60 0.362 0.759 -2.323 1.00 0.00 C ATOM 992 CD2 PHE A 60 1.908 -0.020 -0.684 1.00 0.00 C ATOM 993 CE1 PHE A 60 -0.550 -0.198 -1.924 1.00 0.00 C ATOM 994 CE2 PHE A 60 0.999 -0.981 -0.281 1.00 0.00 C ATOM 995 CZ PHE A 60 -0.232 -1.069 -0.904 1.00 0.00 C ATOM 0 H PHE A 60 0.755 3.330 -0.277 1.00 0.00 H new ATOM 0 HA PHE A 60 2.961 4.019 -2.046 1.00 0.00 H new ATOM 0 HB2 PHE A 60 2.767 1.797 -3.216 1.00 0.00 H new ATOM 0 HB3 PHE A 60 3.539 1.723 -1.644 1.00 0.00 H new ATOM 0 HD1 PHE A 60 0.107 1.438 -3.123 1.00 0.00 H new ATOM 0 HD2 PHE A 60 2.868 0.046 -0.194 1.00 0.00 H new ATOM 0 HE1 PHE A 60 -1.512 -0.264 -2.411 1.00 0.00 H new ATOM 0 HE2 PHE A 60 1.250 -1.662 0.519 1.00 0.00 H new ATOM 0 HZ PHE A 60 -0.944 -1.819 -0.592 1.00 0.00 H new ATOM 1005 N PRO A 61 1.288 4.241 -3.974 1.00 0.00 N ATOM 1006 CA PRO A 61 0.271 4.642 -4.947 1.00 0.00 C ATOM 1007 C PRO A 61 -0.345 3.448 -5.670 1.00 0.00 C ATOM 1008 O PRO A 61 0.356 2.513 -6.055 1.00 0.00 O ATOM 1009 CB PRO A 61 1.053 5.516 -5.927 1.00 0.00 C ATOM 1010 CG PRO A 61 2.442 4.980 -5.879 1.00 0.00 C ATOM 1011 CD PRO A 61 2.657 4.494 -4.469 1.00 0.00 C ATOM 0 HA PRO A 61 -0.570 5.150 -4.475 1.00 0.00 H new ATOM 0 HB2 PRO A 61 0.638 5.453 -6.933 1.00 0.00 H new ATOM 0 HB3 PRO A 61 1.022 6.566 -5.634 1.00 0.00 H new ATOM 0 HG2 PRO A 61 2.571 4.168 -6.594 1.00 0.00 H new ATOM 0 HG3 PRO A 61 3.166 5.752 -6.139 1.00 0.00 H new ATOM 0 HD2 PRO A 61 3.265 3.590 -4.445 1.00 0.00 H new ATOM 0 HD3 PRO A 61 3.171 5.240 -3.862 1.00 0.00 H new ATOM 1019 N ALA A 62 -1.661 3.491 -5.848 1.00 0.00 N ATOM 1020 CA ALA A 62 -2.386 2.417 -6.521 1.00 0.00 C ATOM 1021 C ALA A 62 -2.011 2.315 -8.002 1.00 0.00 C ATOM 1022 O ALA A 62 -2.398 1.363 -8.681 1.00 0.00 O ATOM 1023 CB ALA A 62 -3.885 2.631 -6.379 1.00 0.00 C ATOM 0 H ALA A 62 -2.251 4.262 -5.534 1.00 0.00 H new ATOM 0 HA ALA A 62 -2.103 1.479 -6.043 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -4.417 1.825 -6.884 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -4.153 2.637 -5.323 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -4.161 3.585 -6.828 1.00 0.00 H new ATOM 1029 N SER A 63 -1.270 3.300 -8.500 1.00 0.00 N ATOM 1030 CA SER A 63 -0.860 3.323 -9.902 1.00 0.00 C ATOM 1031 C SER A 63 -0.249 1.993 -10.346 1.00 0.00 C ATOM 1032 O SER A 63 -0.259 1.669 -11.532 1.00 0.00 O ATOM 1033 CB SER A 63 0.141 4.455 -10.137 1.00 0.00 C ATOM 1034 OG SER A 63 -0.047 5.505 -9.204 1.00 0.00 O ATOM 0 H SER A 63 -0.940 4.095 -7.953 1.00 0.00 H new ATOM 0 HA SER A 63 -1.756 3.491 -10.499 1.00 0.00 H new ATOM 0 HB2 SER A 63 1.157 4.069 -10.055 1.00 0.00 H new ATOM 0 HB3 SER A 63 0.028 4.840 -11.150 1.00 0.00 H new ATOM 0 HG SER A 63 0.606 6.215 -9.375 1.00 0.00 H new ATOM 1040 N TYR A 64 0.289 1.227 -9.399 1.00 0.00 N ATOM 1041 CA TYR A 64 0.902 -0.057 -9.732 1.00 0.00 C ATOM 1042 C TYR A 64 0.494 -1.158 -8.751 1.00 0.00 C ATOM 1043 O TYR A 64 1.160 -2.188 -8.658 1.00 0.00 O ATOM 1044 CB TYR A 64 2.427 0.076 -9.756 1.00 0.00 C ATOM 1045 CG TYR A 64 3.019 0.565 -8.454 1.00 0.00 C ATOM 1046 CD1 TYR A 64 3.081 -0.265 -7.341 1.00 0.00 C ATOM 1047 CD2 TYR A 64 3.521 1.854 -8.339 1.00 0.00 C ATOM 1048 CE1 TYR A 64 3.625 0.178 -6.150 1.00 0.00 C ATOM 1049 CE2 TYR A 64 4.067 2.304 -7.152 1.00 0.00 C ATOM 1050 CZ TYR A 64 4.116 1.463 -6.061 1.00 0.00 C ATOM 1051 OH TYR A 64 4.660 1.907 -4.877 1.00 0.00 O ATOM 0 H TYR A 64 0.313 1.468 -8.408 1.00 0.00 H new ATOM 0 HA TYR A 64 0.543 -0.342 -10.721 1.00 0.00 H new ATOM 0 HB2 TYR A 64 2.863 -0.893 -10.001 1.00 0.00 H new ATOM 0 HB3 TYR A 64 2.710 0.763 -10.553 1.00 0.00 H new ATOM 0 HD1 TYR A 64 2.698 -1.273 -7.408 1.00 0.00 H new ATOM 0 HD2 TYR A 64 3.484 2.516 -9.191 1.00 0.00 H new ATOM 0 HE1 TYR A 64 3.665 -0.479 -5.294 1.00 0.00 H new ATOM 0 HE2 TYR A 64 4.453 3.310 -7.079 1.00 0.00 H new ATOM 0 HH TYR A 64 5.170 2.728 -5.039 1.00 0.00 H new ATOM 1061 N ILE A 65 -0.601 -0.945 -8.029 1.00 0.00 N ATOM 1062 CA ILE A 65 -1.076 -1.935 -7.068 1.00 0.00 C ATOM 1063 C ILE A 65 -2.128 -2.850 -7.691 1.00 0.00 C ATOM 1064 O ILE A 65 -2.931 -2.418 -8.517 1.00 0.00 O ATOM 1065 CB ILE A 65 -1.670 -1.268 -5.811 1.00 0.00 C ATOM 1066 CG1 ILE A 65 -0.643 -0.334 -5.172 1.00 0.00 C ATOM 1067 CG2 ILE A 65 -2.125 -2.322 -4.810 1.00 0.00 C ATOM 1068 CD1 ILE A 65 0.663 -1.016 -4.823 1.00 0.00 C ATOM 0 H ILE A 65 -1.173 -0.103 -8.090 1.00 0.00 H new ATOM 0 HA ILE A 65 -0.209 -2.528 -6.777 1.00 0.00 H new ATOM 0 HB ILE A 65 -2.538 -0.680 -6.109 1.00 0.00 H new ATOM 0 HG12 ILE A 65 -0.441 0.491 -5.855 1.00 0.00 H new ATOM 0 HG13 ILE A 65 -1.071 0.098 -4.267 1.00 0.00 H new ATOM 0 HG21 ILE A 65 -2.541 -1.832 -3.930 1.00 0.00 H new ATOM 0 HG22 ILE A 65 -2.886 -2.954 -5.268 1.00 0.00 H new ATOM 0 HG23 ILE A 65 -1.274 -2.935 -4.515 1.00 0.00 H new ATOM 0 HD11 ILE A 65 1.343 -0.292 -4.374 1.00 0.00 H new ATOM 0 HD12 ILE A 65 0.474 -1.824 -4.116 1.00 0.00 H new ATOM 0 HD13 ILE A 65 1.114 -1.424 -5.728 1.00 0.00 H new ATOM 1080 N HIS A 66 -2.115 -4.115 -7.285 1.00 0.00 N ATOM 1081 CA HIS A 66 -3.066 -5.095 -7.796 1.00 0.00 C ATOM 1082 C HIS A 66 -3.551 -6.011 -6.674 1.00 0.00 C ATOM 1083 O HIS A 66 -2.782 -6.805 -6.133 1.00 0.00 O ATOM 1084 CB HIS A 66 -2.426 -5.927 -8.908 1.00 0.00 C ATOM 1085 CG HIS A 66 -3.369 -6.903 -9.545 1.00 0.00 C ATOM 1086 ND1 HIS A 66 -4.124 -6.602 -10.660 1.00 0.00 N ATOM 1087 CD2 HIS A 66 -3.677 -8.180 -9.217 1.00 0.00 C ATOM 1088 CE1 HIS A 66 -4.855 -7.652 -10.989 1.00 0.00 C ATOM 1089 NE2 HIS A 66 -4.602 -8.622 -10.129 1.00 0.00 N ATOM 0 H HIS A 66 -1.455 -4.486 -6.602 1.00 0.00 H new ATOM 0 HA HIS A 66 -3.923 -4.558 -8.203 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -2.038 -5.256 -9.675 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -1.574 -6.471 -8.499 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -3.270 -8.745 -8.391 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -5.543 -7.708 -11.820 1.00 0.00 H new ATOM 0 HE2 HIS A 66 -5.026 -9.550 -10.141 1.00 0.00 H new ATOM 1098 N LEU A 67 -4.829 -5.892 -6.330 1.00 0.00 N ATOM 1099 CA LEU A 67 -5.414 -6.707 -5.271 1.00 0.00 C ATOM 1100 C LEU A 67 -5.548 -8.161 -5.711 1.00 0.00 C ATOM 1101 O LEU A 67 -6.010 -8.448 -6.814 1.00 0.00 O ATOM 1102 CB LEU A 67 -6.784 -6.155 -4.873 1.00 0.00 C ATOM 1103 CG LEU A 67 -6.751 -4.989 -3.883 1.00 0.00 C ATOM 1104 CD1 LEU A 67 -6.179 -5.438 -2.549 1.00 0.00 C ATOM 1105 CD2 LEU A 67 -5.940 -3.835 -4.453 1.00 0.00 C ATOM 0 H LEU A 67 -5.479 -5.240 -6.769 1.00 0.00 H new ATOM 0 HA LEU A 67 -4.748 -6.668 -4.409 1.00 0.00 H new ATOM 0 HB2 LEU A 67 -7.304 -5.831 -5.775 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -7.372 -6.964 -4.439 1.00 0.00 H new ATOM 0 HG LEU A 67 -7.772 -4.645 -3.718 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -6.163 -4.595 -1.858 1.00 0.00 H new ATOM 0 HD12 LEU A 67 -6.799 -6.234 -2.137 1.00 0.00 H new ATOM 0 HD13 LEU A 67 -5.164 -5.807 -2.694 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -5.925 -3.013 -3.738 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -4.920 -4.167 -4.645 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -6.393 -3.497 -5.385 1.00 0.00 H new ATOM 1117 N LYS A 68 -5.140 -9.076 -4.835 1.00 0.00 N ATOM 1118 CA LYS A 68 -5.215 -10.503 -5.131 1.00 0.00 C ATOM 1119 C LYS A 68 -6.613 -11.043 -4.842 1.00 0.00 C ATOM 1120 O LYS A 68 -7.512 -10.294 -4.464 1.00 0.00 O ATOM 1121 CB LYS A 68 -4.179 -11.270 -4.307 1.00 0.00 C ATOM 1122 CG LYS A 68 -2.742 -10.989 -4.718 1.00 0.00 C ATOM 1123 CD LYS A 68 -2.196 -12.081 -5.626 1.00 0.00 C ATOM 1124 CE LYS A 68 -2.034 -11.595 -7.058 1.00 0.00 C ATOM 1125 NZ LYS A 68 -2.859 -12.388 -8.010 1.00 0.00 N ATOM 0 H LYS A 68 -4.755 -8.855 -3.917 1.00 0.00 H new ATOM 0 HA LYS A 68 -5.002 -10.643 -6.191 1.00 0.00 H new ATOM 0 HB2 LYS A 68 -4.303 -11.015 -3.255 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -4.372 -12.339 -4.401 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -2.691 -10.029 -5.231 1.00 0.00 H new ATOM 0 HG3 LYS A 68 -2.117 -10.909 -3.828 1.00 0.00 H new ATOM 0 HD2 LYS A 68 -1.233 -12.422 -5.246 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -2.868 -12.939 -5.607 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -2.318 -10.544 -7.119 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -0.985 -11.659 -7.347 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 -2.720 -12.025 -8.975 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -2.571 -13.387 -7.971 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 -3.863 -12.307 -7.750 1.00 0.00 H new