USER MOD reduce.3.24.130724 H: found=0, std=0, add=604, rem=0, adj=26 USER MOD reduce.3.24.130724 removed 605 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 40 GLN : amide:sc= -5.18 K(o=-11,f=-21!) USER MOD Set 1.2: A 48 HIS : no HD1:sc= -2.77 K(o=-11,f=-16!) USER MOD Set 1.3: A 81 MET CE :methyl -154:sc= -2.57 (180deg=-0.166) USER MOD Set 2.1: A 45 MET CE :methyl 152:sc= -6.95! (180deg=-7.4!) USER MOD Set 2.2: A 50 HIS :FLIP no HE2:sc= -6.54! C(o=-15!,f=-13!) USER MOD Set 3.1: A 38 THR OG1 : rot 180:sc= 0.22 USER MOD Set 3.2: A 65 ASN : amide:sc= -0.225 K(o=-0.0049,f=-1.9!) USER MOD Single : A 19 TYR OH : rot 175:sc= -2.16! USER MOD Single : A 24 GLN : amide:sc= -3.85 K(o=-3.8,f=-4.9!) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot -83:sc= -5.25! USER MOD Single : A 31 SER OG : rot -85:sc= 1.16 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0.0191 USER MOD Single : A 33 THR OG1 : rot 140:sc= -2.29 USER MOD Single : A 35 THR OG1 : rot 180:sc= -0.0649 USER MOD Single : A 41 SER OG : rot 180:sc= -0.594 USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot 180:sc= -0.0772 USER MOD Single : A 56 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 TYR OH : rot 0:sc= -2.85! USER MOD Single : A 59 ASN : amide:sc= -0.0604 X(o=-0.06,f=0) USER MOD Single : A 63 THR OG1 : rot 180:sc= -1.19 USER MOD Single : A 66 TYR OH : rot 180:sc= 0 USER MOD Single : A 69 ASN : amide:sc= -4.44! C(o=-4.4!,f=-12!) USER MOD Single : A 79 TYR OH : rot 180:sc= 0 USER MOD Single : A 80 THR OG1 : rot 160:sc= -1.61! USER MOD Single : A 84 SER OG : rot -49:sc= 0.667 USER MOD Single : A 89 TYR OH : rot 180:sc= -0.0591 USER MOD Single : A 91 ASN :FLIP amide:sc= -4.36! C(o=-7.9!,f=-4.4!) USER MOD Single : A 93 THR OG1 : rot 38:sc= -0.402 USER MOD ----------------------------------------------------------------- ATOM 235 N ASP A 17 -7.197 -14.268 -0.548 1.00 0.00 N ATOM 236 CA ASP A 17 -5.757 -14.515 -0.561 1.00 0.00 C ATOM 237 C ASP A 17 -5.350 -15.429 0.587 1.00 0.00 C ATOM 238 O ASP A 17 -5.948 -15.387 1.658 1.00 0.00 O ATOM 239 CB ASP A 17 -4.992 -13.192 -0.476 1.00 0.00 C ATOM 240 CG ASP A 17 -3.673 -13.239 -1.221 1.00 0.00 C ATOM 241 OD1 ASP A 17 -2.769 -13.982 -0.783 1.00 0.00 O ATOM 242 OD2 ASP A 17 -3.543 -12.531 -2.243 1.00 0.00 O ATOM 0 HA ASP A 17 -5.507 -15.011 -1.499 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -5.609 -12.392 -0.885 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -4.807 -12.949 0.570 1.00 0.00 H new ATOM 247 N CYS A 18 -4.322 -16.249 0.369 1.00 0.00 N ATOM 248 CA CYS A 18 -3.848 -17.155 1.407 1.00 0.00 C ATOM 249 C CYS A 18 -2.552 -16.616 2.026 1.00 0.00 C ATOM 250 O CYS A 18 -2.081 -15.544 1.648 1.00 0.00 O ATOM 251 CB CYS A 18 -3.689 -18.583 0.867 1.00 0.00 C ATOM 252 SG CYS A 18 -1.979 -19.120 0.515 1.00 0.00 S ATOM 0 H CYS A 18 -3.807 -16.303 -0.510 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.595 -17.206 2.199 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.124 -19.274 1.589 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.272 -18.671 -0.050 1.00 0.00 H new ATOM 257 N TYR A 19 -2.002 -17.338 2.994 1.00 0.00 N ATOM 258 CA TYR A 19 -0.788 -16.902 3.680 1.00 0.00 C ATOM 259 C TYR A 19 0.424 -17.707 3.224 1.00 0.00 C ATOM 260 O TYR A 19 0.451 -18.928 3.353 1.00 0.00 O ATOM 261 CB TYR A 19 -0.957 -17.078 5.191 1.00 0.00 C ATOM 262 CG TYR A 19 -1.352 -15.822 5.932 1.00 0.00 C ATOM 263 CD1 TYR A 19 -0.753 -14.602 5.654 1.00 0.00 C ATOM 264 CD2 TYR A 19 -2.323 -15.868 6.925 1.00 0.00 C ATOM 265 CE1 TYR A 19 -1.110 -13.461 6.348 1.00 0.00 C ATOM 266 CE2 TYR A 19 -2.687 -14.733 7.618 1.00 0.00 C ATOM 267 CZ TYR A 19 -2.078 -13.533 7.328 1.00 0.00 C ATOM 268 OH TYR A 19 -2.438 -12.402 8.022 1.00 0.00 O ATOM 0 H TYR A 19 -2.376 -18.228 3.323 1.00 0.00 H new ATOM 0 HA TYR A 19 -0.625 -15.852 3.436 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.712 -17.843 5.372 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -0.021 -17.450 5.607 1.00 0.00 H new ATOM 0 HD1 TYR A 19 0.003 -14.543 4.885 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -2.800 -16.808 7.158 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -0.633 -12.518 6.124 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -3.446 -14.785 8.384 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.188 -12.609 8.618 1.00 0.00 H new ATOM 278 N ARG A 20 1.434 -17.021 2.714 1.00 0.00 N ATOM 279 CA ARG A 20 2.645 -17.691 2.263 1.00 0.00 C ATOM 280 C ARG A 20 3.878 -16.858 2.590 1.00 0.00 C ATOM 281 O ARG A 20 4.378 -16.109 1.752 1.00 0.00 O ATOM 282 CB ARG A 20 2.560 -17.968 0.763 1.00 0.00 C ATOM 283 CG ARG A 20 1.258 -18.638 0.346 1.00 0.00 C ATOM 284 CD ARG A 20 1.447 -19.521 -0.877 1.00 0.00 C ATOM 285 NE ARG A 20 2.166 -18.832 -1.947 1.00 0.00 N ATOM 286 CZ ARG A 20 3.477 -18.946 -2.162 1.00 0.00 C ATOM 287 NH1 ARG A 20 4.227 -19.715 -1.381 1.00 0.00 N ATOM 288 NH2 ARG A 20 4.041 -18.285 -3.164 1.00 0.00 N ATOM 0 H ARG A 20 1.441 -16.007 2.602 1.00 0.00 H new ATOM 0 HA ARG A 20 2.735 -18.641 2.789 1.00 0.00 H new ATOM 0 HB2 ARG A 20 2.667 -17.029 0.221 1.00 0.00 H new ATOM 0 HB3 ARG A 20 3.397 -18.602 0.470 1.00 0.00 H new ATOM 0 HG2 ARG A 20 0.876 -19.238 1.172 1.00 0.00 H new ATOM 0 HG3 ARG A 20 0.509 -17.876 0.132 1.00 0.00 H new ATOM 0 HD2 ARG A 20 1.994 -20.420 -0.593 1.00 0.00 H new ATOM 0 HD3 ARG A 20 0.473 -19.844 -1.245 1.00 0.00 H new ATOM 0 HE ARG A 20 1.631 -18.226 -2.569 1.00 0.00 H new ATOM 0 HH11 ARG A 20 3.801 -20.226 -0.608 1.00 0.00 H new ATOM 0 HH12 ARG A 20 5.229 -19.795 -1.555 1.00 0.00 H new ATOM 0 HH21 ARG A 20 3.472 -17.691 -3.768 1.00 0.00 H new ATOM 0 HH22 ARG A 20 5.044 -18.370 -3.331 1.00 0.00 H new ATOM 302 N GLY A 21 4.354 -16.992 3.824 1.00 0.00 N ATOM 303 CA GLY A 21 5.519 -16.246 4.262 1.00 0.00 C ATOM 304 C GLY A 21 5.160 -15.174 5.273 1.00 0.00 C ATOM 305 O GLY A 21 4.934 -15.467 6.447 1.00 0.00 O ATOM 0 H GLY A 21 3.951 -17.607 4.531 1.00 0.00 H new ATOM 0 HA2 GLY A 21 6.244 -16.931 4.702 1.00 0.00 H new ATOM 0 HA3 GLY A 21 5.999 -15.784 3.399 1.00 0.00 H new ATOM 309 N ASP A 22 5.098 -13.931 4.811 1.00 0.00 N ATOM 310 CA ASP A 22 4.753 -12.808 5.676 1.00 0.00 C ATOM 311 C ASP A 22 4.056 -11.717 4.874 1.00 0.00 C ATOM 312 O ASP A 22 4.284 -10.526 5.093 1.00 0.00 O ATOM 313 CB ASP A 22 6.007 -12.243 6.348 1.00 0.00 C ATOM 314 CG ASP A 22 6.792 -13.306 7.091 1.00 0.00 C ATOM 315 OD1 ASP A 22 6.365 -13.694 8.199 1.00 0.00 O ATOM 316 OD2 ASP A 22 7.834 -13.750 6.565 1.00 0.00 O ATOM 0 H ASP A 22 5.282 -13.674 3.841 1.00 0.00 H new ATOM 0 HA ASP A 22 4.074 -13.167 6.449 1.00 0.00 H new ATOM 0 HB2 ASP A 22 6.646 -11.785 5.593 1.00 0.00 H new ATOM 0 HB3 ASP A 22 5.719 -11.455 7.044 1.00 0.00 H new ATOM 321 N GLY A 23 3.209 -12.132 3.935 1.00 0.00 N ATOM 322 CA GLY A 23 2.494 -11.180 3.103 1.00 0.00 C ATOM 323 C GLY A 23 3.416 -10.139 2.497 1.00 0.00 C ATOM 324 O GLY A 23 4.592 -10.414 2.265 1.00 0.00 O ATOM 0 H GLY A 23 3.005 -13.111 3.736 1.00 0.00 H new ATOM 0 HA2 GLY A 23 1.978 -11.714 2.305 1.00 0.00 H new ATOM 0 HA3 GLY A 23 1.729 -10.682 3.699 1.00 0.00 H new ATOM 328 N GLN A 24 2.874 -8.941 2.251 1.00 0.00 N ATOM 329 CA GLN A 24 3.630 -7.818 1.674 1.00 0.00 C ATOM 330 C GLN A 24 4.842 -8.281 0.859 1.00 0.00 C ATOM 331 O GLN A 24 4.754 -8.447 -0.358 1.00 0.00 O ATOM 332 CB GLN A 24 4.073 -6.838 2.771 1.00 0.00 C ATOM 333 CG GLN A 24 4.346 -7.484 4.124 1.00 0.00 C ATOM 334 CD GLN A 24 5.719 -7.139 4.667 1.00 0.00 C ATOM 335 OE1 GLN A 24 6.340 -6.161 4.249 1.00 0.00 O ATOM 336 NE2 GLN A 24 6.201 -7.945 5.607 1.00 0.00 N ATOM 0 H GLN A 24 1.897 -8.720 2.446 1.00 0.00 H new ATOM 0 HA GLN A 24 2.954 -7.307 0.988 1.00 0.00 H new ATOM 0 HB2 GLN A 24 4.976 -6.325 2.439 1.00 0.00 H new ATOM 0 HB3 GLN A 24 3.301 -6.078 2.895 1.00 0.00 H new ATOM 0 HG2 GLN A 24 3.586 -7.162 4.836 1.00 0.00 H new ATOM 0 HG3 GLN A 24 4.258 -8.566 4.030 1.00 0.00 H new ATOM 0 HE21 GLN A 24 5.652 -8.744 5.924 1.00 0.00 H new ATOM 0 HE22 GLN A 24 7.120 -7.764 6.012 1.00 0.00 H new ATOM 345 N SER A 25 5.974 -8.484 1.535 1.00 0.00 N ATOM 346 CA SER A 25 7.200 -8.922 0.873 1.00 0.00 C ATOM 347 C SER A 25 7.827 -7.780 0.082 1.00 0.00 C ATOM 348 O SER A 25 8.468 -8.001 -0.945 1.00 0.00 O ATOM 349 CB SER A 25 6.917 -10.108 -0.055 1.00 0.00 C ATOM 350 OG SER A 25 8.036 -10.976 -0.129 1.00 0.00 O ATOM 0 H SER A 25 6.065 -8.351 2.542 1.00 0.00 H new ATOM 0 HA SER A 25 7.903 -9.238 1.644 1.00 0.00 H new ATOM 0 HB2 SER A 25 6.049 -10.659 0.308 1.00 0.00 H new ATOM 0 HB3 SER A 25 6.669 -9.743 -1.052 1.00 0.00 H new ATOM 0 HG SER A 25 7.830 -11.725 -0.726 1.00 0.00 H new ATOM 356 N TYR A 26 7.640 -6.557 0.570 1.00 0.00 N ATOM 357 CA TYR A 26 8.189 -5.375 -0.089 1.00 0.00 C ATOM 358 C TYR A 26 7.801 -5.337 -1.564 1.00 0.00 C ATOM 359 O TYR A 26 8.541 -4.815 -2.397 1.00 0.00 O ATOM 360 CB TYR A 26 9.712 -5.351 0.051 1.00 0.00 C ATOM 361 CG TYR A 26 10.197 -4.604 1.273 1.00 0.00 C ATOM 362 CD1 TYR A 26 10.124 -3.218 1.338 1.00 0.00 C ATOM 363 CD2 TYR A 26 10.730 -5.285 2.361 1.00 0.00 C ATOM 364 CE1 TYR A 26 10.566 -2.533 2.454 1.00 0.00 C ATOM 365 CE2 TYR A 26 11.173 -4.606 3.480 1.00 0.00 C ATOM 366 CZ TYR A 26 11.090 -3.230 3.521 1.00 0.00 C ATOM 367 OH TYR A 26 11.532 -2.551 4.633 1.00 0.00 O ATOM 0 H TYR A 26 7.112 -6.358 1.420 1.00 0.00 H new ATOM 0 HA TYR A 26 7.770 -4.494 0.397 1.00 0.00 H new ATOM 0 HB2 TYR A 26 10.081 -6.376 0.092 1.00 0.00 H new ATOM 0 HB3 TYR A 26 10.143 -4.893 -0.839 1.00 0.00 H new ATOM 0 HD1 TYR A 26 9.716 -2.667 0.503 1.00 0.00 H new ATOM 0 HD2 TYR A 26 10.799 -6.362 2.331 1.00 0.00 H new ATOM 0 HE1 TYR A 26 10.501 -1.456 2.490 1.00 0.00 H new ATOM 0 HE2 TYR A 26 11.582 -5.150 4.318 1.00 0.00 H new ATOM 0 HH TYR A 26 11.871 -3.191 5.294 1.00 0.00 H new ATOM 377 N ARG A 27 6.638 -5.895 -1.881 1.00 0.00 N ATOM 378 CA ARG A 27 6.155 -5.925 -3.256 1.00 0.00 C ATOM 379 C ARG A 27 4.710 -5.440 -3.337 1.00 0.00 C ATOM 380 O ARG A 27 4.433 -4.375 -3.888 1.00 0.00 O ATOM 381 CB ARG A 27 6.260 -7.342 -3.825 1.00 0.00 C ATOM 382 CG ARG A 27 7.693 -7.826 -3.987 1.00 0.00 C ATOM 383 CD ARG A 27 8.119 -7.830 -5.446 1.00 0.00 C ATOM 384 NE ARG A 27 8.902 -6.645 -5.791 1.00 0.00 N ATOM 385 CZ ARG A 27 9.545 -6.491 -6.947 1.00 0.00 C ATOM 386 NH1 ARG A 27 9.504 -7.446 -7.869 1.00 0.00 N ATOM 387 NH2 ARG A 27 10.233 -5.382 -7.179 1.00 0.00 N ATOM 0 H ARG A 27 6.013 -6.333 -1.204 1.00 0.00 H new ATOM 0 HA ARG A 27 6.779 -5.255 -3.847 1.00 0.00 H new ATOM 0 HB2 ARG A 27 5.725 -8.029 -3.169 1.00 0.00 H new ATOM 0 HB3 ARG A 27 5.762 -7.374 -4.794 1.00 0.00 H new ATOM 0 HG2 ARG A 27 8.362 -7.184 -3.414 1.00 0.00 H new ATOM 0 HG3 ARG A 27 7.787 -8.832 -3.577 1.00 0.00 H new ATOM 0 HD2 ARG A 27 8.707 -8.725 -5.650 1.00 0.00 H new ATOM 0 HD3 ARG A 27 7.235 -7.878 -6.082 1.00 0.00 H new ATOM 0 HE ARG A 27 8.959 -5.892 -5.106 1.00 0.00 H new ATOM 0 HH11 ARG A 27 8.978 -8.302 -7.693 1.00 0.00 H new ATOM 0 HH12 ARG A 27 9.998 -7.323 -8.753 1.00 0.00 H new ATOM 0 HH21 ARG A 27 10.270 -4.647 -6.472 1.00 0.00 H new ATOM 0 HH22 ARG A 27 10.726 -5.263 -8.064 1.00 0.00 H new ATOM 401 N GLY A 28 3.793 -6.231 -2.789 1.00 0.00 N ATOM 402 CA GLY A 28 2.389 -5.865 -2.812 1.00 0.00 C ATOM 403 C GLY A 28 1.632 -6.553 -3.930 1.00 0.00 C ATOM 404 O GLY A 28 1.024 -7.603 -3.722 1.00 0.00 O ATOM 0 H GLY A 28 3.997 -7.119 -2.330 1.00 0.00 H new ATOM 0 HA2 GLY A 28 1.933 -6.123 -1.856 1.00 0.00 H new ATOM 0 HA3 GLY A 28 2.300 -4.785 -2.927 1.00 0.00 H new ATOM 408 N THR A 29 1.667 -5.956 -5.120 1.00 0.00 N ATOM 409 CA THR A 29 0.982 -6.509 -6.289 1.00 0.00 C ATOM 410 C THR A 29 -0.534 -6.389 -6.148 1.00 0.00 C ATOM 411 O THR A 29 -1.191 -5.751 -6.970 1.00 0.00 O ATOM 412 CB THR A 29 1.379 -7.974 -6.516 1.00 0.00 C ATOM 413 OG1 THR A 29 0.566 -8.846 -5.754 1.00 0.00 O ATOM 414 CG2 THR A 29 2.822 -8.269 -6.163 1.00 0.00 C ATOM 0 H THR A 29 2.165 -5.085 -5.301 1.00 0.00 H new ATOM 0 HA THR A 29 1.292 -5.927 -7.157 1.00 0.00 H new ATOM 0 HB THR A 29 1.240 -8.141 -7.584 1.00 0.00 H new ATOM 0 HG1 THR A 29 0.917 -8.907 -4.841 1.00 0.00 H new ATOM 0 HG21 THR A 29 3.034 -9.322 -6.348 1.00 0.00 H new ATOM 0 HG22 THR A 29 3.480 -7.654 -6.777 1.00 0.00 H new ATOM 0 HG23 THR A 29 2.992 -8.044 -5.110 1.00 0.00 H new ATOM 422 N LEU A 30 -1.086 -7.000 -5.104 1.00 0.00 N ATOM 423 CA LEU A 30 -2.527 -6.948 -4.869 1.00 0.00 C ATOM 424 C LEU A 30 -2.928 -5.612 -4.256 1.00 0.00 C ATOM 425 O LEU A 30 -2.530 -5.288 -3.137 1.00 0.00 O ATOM 426 CB LEU A 30 -2.993 -8.096 -3.963 1.00 0.00 C ATOM 427 CG LEU A 30 -1.932 -8.684 -3.031 1.00 0.00 C ATOM 428 CD1 LEU A 30 -2.580 -9.282 -1.794 1.00 0.00 C ATOM 429 CD2 LEU A 30 -1.109 -9.732 -3.769 1.00 0.00 C ATOM 0 H LEU A 30 -0.562 -7.534 -4.411 1.00 0.00 H new ATOM 0 HA LEU A 30 -3.015 -7.057 -5.837 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -3.825 -7.739 -3.356 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -3.379 -8.897 -4.593 1.00 0.00 H new ATOM 0 HG LEU A 30 -1.266 -7.883 -2.710 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -1.809 -9.695 -1.143 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -3.129 -8.506 -1.260 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -3.268 -10.074 -2.090 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -0.357 -10.144 -3.096 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -1.764 -10.532 -4.114 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -0.616 -9.271 -4.625 1.00 0.00 H new ATOM 441 N SER A 31 -3.724 -4.842 -4.992 1.00 0.00 N ATOM 442 CA SER A 31 -4.184 -3.543 -4.516 1.00 0.00 C ATOM 443 C SER A 31 -5.507 -3.672 -3.763 1.00 0.00 C ATOM 444 O SER A 31 -6.174 -2.674 -3.488 1.00 0.00 O ATOM 445 CB SER A 31 -4.343 -2.572 -5.690 1.00 0.00 C ATOM 446 OG SER A 31 -3.690 -3.059 -6.849 1.00 0.00 O ATOM 0 H SER A 31 -4.063 -5.096 -5.920 1.00 0.00 H new ATOM 0 HA SER A 31 -3.434 -3.152 -3.828 1.00 0.00 H new ATOM 0 HB2 SER A 31 -5.402 -2.423 -5.901 1.00 0.00 H new ATOM 0 HB3 SER A 31 -3.932 -1.599 -5.419 1.00 0.00 H new ATOM 0 HG SER A 31 -2.743 -2.807 -6.821 1.00 0.00 H new ATOM 452 N THR A 32 -5.880 -4.904 -3.427 1.00 0.00 N ATOM 453 CA THR A 32 -7.117 -5.160 -2.703 1.00 0.00 C ATOM 454 C THR A 32 -6.929 -4.882 -1.215 1.00 0.00 C ATOM 455 O THR A 32 -5.967 -4.228 -0.816 1.00 0.00 O ATOM 456 CB THR A 32 -7.561 -6.607 -2.921 1.00 0.00 C ATOM 457 OG1 THR A 32 -7.003 -7.129 -4.113 1.00 0.00 O ATOM 458 CG2 THR A 32 -9.064 -6.766 -3.010 1.00 0.00 C ATOM 0 H THR A 32 -5.340 -5.741 -3.646 1.00 0.00 H new ATOM 0 HA THR A 32 -7.891 -4.493 -3.084 1.00 0.00 H new ATOM 0 HB THR A 32 -7.205 -7.152 -2.047 1.00 0.00 H new ATOM 0 HG1 THR A 32 -7.298 -8.056 -4.234 1.00 0.00 H new ATOM 0 HG21 THR A 32 -9.310 -7.816 -3.165 1.00 0.00 H new ATOM 0 HG22 THR A 32 -9.522 -6.419 -2.084 1.00 0.00 H new ATOM 0 HG23 THR A 32 -9.443 -6.177 -3.845 1.00 0.00 H new ATOM 466 N THR A 33 -7.845 -5.386 -0.394 1.00 0.00 N ATOM 467 CA THR A 33 -7.757 -5.190 1.048 1.00 0.00 C ATOM 468 C THR A 33 -8.610 -6.206 1.806 1.00 0.00 C ATOM 469 O THR A 33 -8.291 -6.550 2.938 1.00 0.00 O ATOM 470 CB THR A 33 -8.139 -3.759 1.431 1.00 0.00 C ATOM 471 OG1 THR A 33 -7.583 -3.413 2.686 1.00 0.00 O ATOM 472 CG2 THR A 33 -9.630 -3.513 1.510 1.00 0.00 C ATOM 0 H THR A 33 -8.652 -5.930 -0.700 1.00 0.00 H new ATOM 0 HA THR A 33 -6.719 -5.353 1.338 1.00 0.00 H new ATOM 0 HB THR A 33 -7.739 -3.142 0.627 1.00 0.00 H new ATOM 0 HG1 THR A 33 -7.259 -2.488 2.657 1.00 0.00 H new ATOM 0 HG21 THR A 33 -9.813 -2.475 1.787 1.00 0.00 H new ATOM 0 HG22 THR A 33 -10.084 -3.715 0.540 1.00 0.00 H new ATOM 0 HG23 THR A 33 -10.068 -4.171 2.260 1.00 0.00 H new ATOM 480 N ILE A 34 -9.682 -6.694 1.182 1.00 0.00 N ATOM 481 CA ILE A 34 -10.548 -7.682 1.816 1.00 0.00 C ATOM 482 C ILE A 34 -11.226 -8.569 0.777 1.00 0.00 C ATOM 483 O ILE A 34 -10.936 -9.762 0.681 1.00 0.00 O ATOM 484 CB ILE A 34 -11.624 -7.013 2.691 1.00 0.00 C ATOM 485 CG1 ILE A 34 -10.973 -6.080 3.704 1.00 0.00 C ATOM 486 CG2 ILE A 34 -12.460 -8.061 3.413 1.00 0.00 C ATOM 487 CD1 ILE A 34 -10.116 -6.803 4.719 1.00 0.00 C ATOM 0 H ILE A 34 -9.969 -6.421 0.242 1.00 0.00 H new ATOM 0 HA ILE A 34 -9.910 -8.297 2.451 1.00 0.00 H new ATOM 0 HB ILE A 34 -12.280 -6.433 2.042 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -10.360 -5.351 3.174 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -11.751 -5.523 4.226 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -13.214 -7.566 4.025 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -12.951 -8.702 2.681 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -11.815 -8.666 4.050 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -9.683 -6.080 5.410 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -10.730 -7.513 5.274 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -9.317 -7.338 4.206 1.00 0.00 H new ATOM 499 N THR A 35 -12.130 -7.982 0.001 1.00 0.00 N ATOM 500 CA THR A 35 -12.849 -8.724 -1.028 1.00 0.00 C ATOM 501 C THR A 35 -13.069 -7.866 -2.270 1.00 0.00 C ATOM 502 O THR A 35 -12.840 -8.313 -3.393 1.00 0.00 O ATOM 503 CB THR A 35 -14.193 -9.215 -0.488 1.00 0.00 C ATOM 504 OG1 THR A 35 -14.025 -9.862 0.761 1.00 0.00 O ATOM 505 CG2 THR A 35 -14.894 -10.182 -1.417 1.00 0.00 C ATOM 0 H THR A 35 -12.382 -6.996 0.065 1.00 0.00 H new ATOM 0 HA THR A 35 -12.241 -9.584 -1.308 1.00 0.00 H new ATOM 0 HB THR A 35 -14.809 -8.321 -0.390 1.00 0.00 H new ATOM 0 HG1 THR A 35 -14.896 -10.168 1.091 1.00 0.00 H new ATOM 0 HG21 THR A 35 -15.841 -10.491 -0.974 1.00 0.00 H new ATOM 0 HG22 THR A 35 -15.083 -9.695 -2.374 1.00 0.00 H new ATOM 0 HG23 THR A 35 -14.264 -11.058 -1.574 1.00 0.00 H new ATOM 513 N GLY A 36 -13.517 -6.633 -2.058 1.00 0.00 N ATOM 514 CA GLY A 36 -13.765 -5.735 -3.172 1.00 0.00 C ATOM 515 C GLY A 36 -13.047 -4.407 -3.025 1.00 0.00 C ATOM 516 O GLY A 36 -12.593 -3.828 -4.013 1.00 0.00 O ATOM 0 H GLY A 36 -13.713 -6.240 -1.137 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -13.447 -6.215 -4.098 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -14.837 -5.556 -3.258 1.00 0.00 H new ATOM 520 N ARG A 37 -12.945 -3.921 -1.794 1.00 0.00 N ATOM 521 CA ARG A 37 -12.279 -2.653 -1.526 1.00 0.00 C ATOM 522 C ARG A 37 -10.803 -2.718 -1.906 1.00 0.00 C ATOM 523 O ARG A 37 -10.336 -3.718 -2.452 1.00 0.00 O ATOM 524 CB ARG A 37 -12.420 -2.282 -0.048 1.00 0.00 C ATOM 525 CG ARG A 37 -13.611 -1.384 0.242 1.00 0.00 C ATOM 526 CD ARG A 37 -14.926 -2.132 0.086 1.00 0.00 C ATOM 527 NE ARG A 37 -15.052 -3.223 1.050 1.00 0.00 N ATOM 528 CZ ARG A 37 -16.200 -3.840 1.325 1.00 0.00 C ATOM 529 NH1 ARG A 37 -17.319 -3.477 0.711 1.00 0.00 N ATOM 530 NH2 ARG A 37 -16.228 -4.823 2.215 1.00 0.00 N ATOM 0 H ARG A 37 -13.315 -4.386 -0.965 1.00 0.00 H new ATOM 0 HA ARG A 37 -12.757 -1.886 -2.135 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -12.512 -3.195 0.540 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -11.509 -1.781 0.281 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -13.533 -0.991 1.256 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -13.596 -0.529 -0.433 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -15.756 -1.437 0.214 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -14.998 -2.532 -0.926 1.00 0.00 H new ATOM 0 HE ARG A 37 -14.212 -3.530 1.541 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -17.303 -2.722 0.025 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -18.196 -3.953 0.925 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -15.370 -5.106 2.689 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -17.107 -5.295 2.426 1.00 0.00 H new ATOM 544 N THR A 38 -10.075 -1.645 -1.615 1.00 0.00 N ATOM 545 CA THR A 38 -8.651 -1.579 -1.929 1.00 0.00 C ATOM 546 C THR A 38 -7.845 -1.148 -0.714 1.00 0.00 C ATOM 547 O THR A 38 -8.356 -1.102 0.401 1.00 0.00 O ATOM 548 CB THR A 38 -8.402 -0.592 -3.070 1.00 0.00 C ATOM 549 OG1 THR A 38 -8.486 0.752 -2.610 1.00 0.00 O ATOM 550 CG2 THR A 38 -9.371 -0.746 -4.221 1.00 0.00 C ATOM 0 H THR A 38 -10.446 -0.810 -1.163 1.00 0.00 H new ATOM 0 HA THR A 38 -8.332 -2.576 -2.232 1.00 0.00 H new ATOM 0 HB THR A 38 -7.399 -0.821 -3.429 1.00 0.00 H new ATOM 0 HG1 THR A 38 -8.322 1.364 -3.357 1.00 0.00 H new ATOM 0 HG21 THR A 38 -9.136 -0.015 -4.995 1.00 0.00 H new ATOM 0 HG22 THR A 38 -9.288 -1.751 -4.635 1.00 0.00 H new ATOM 0 HG23 THR A 38 -10.388 -0.583 -3.865 1.00 0.00 H new ATOM 558 N CYS A 39 -6.581 -0.825 -0.948 1.00 0.00 N ATOM 559 CA CYS A 39 -5.684 -0.381 0.111 1.00 0.00 C ATOM 560 C CYS A 39 -5.679 1.150 0.207 1.00 0.00 C ATOM 561 O CYS A 39 -5.148 1.716 1.160 1.00 0.00 O ATOM 562 CB CYS A 39 -4.268 -0.928 -0.143 1.00 0.00 C ATOM 563 SG CYS A 39 -2.926 0.317 -0.126 1.00 0.00 S ATOM 0 H CYS A 39 -6.150 -0.863 -1.872 1.00 0.00 H new ATOM 0 HA CYS A 39 -6.038 -0.770 1.066 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -4.049 -1.683 0.612 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -4.260 -1.432 -1.110 1.00 0.00 H new ATOM 568 N GLN A 40 -6.265 1.812 -0.793 1.00 0.00 N ATOM 569 CA GLN A 40 -6.317 3.272 -0.822 1.00 0.00 C ATOM 570 C GLN A 40 -4.927 3.850 -1.027 1.00 0.00 C ATOM 571 O GLN A 40 -4.028 3.634 -0.214 1.00 0.00 O ATOM 572 CB GLN A 40 -6.914 3.826 0.470 1.00 0.00 C ATOM 573 CG GLN A 40 -7.805 5.040 0.255 1.00 0.00 C ATOM 574 CD GLN A 40 -9.092 4.698 -0.467 1.00 0.00 C ATOM 575 OE1 GLN A 40 -9.230 3.617 -1.038 1.00 0.00 O ATOM 576 NE2 GLN A 40 -10.046 5.622 -0.445 1.00 0.00 N ATOM 0 H GLN A 40 -6.709 1.359 -1.592 1.00 0.00 H new ATOM 0 HA GLN A 40 -6.955 3.564 -1.656 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -7.493 3.042 0.959 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -6.105 4.095 1.149 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -8.042 5.487 1.220 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -7.259 5.789 -0.318 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -9.889 6.505 0.041 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -10.935 5.448 -0.914 1.00 0.00 H new ATOM 585 N SER A 41 -4.754 4.590 -2.113 1.00 0.00 N ATOM 586 CA SER A 41 -3.469 5.200 -2.408 1.00 0.00 C ATOM 587 C SER A 41 -3.048 6.117 -1.271 1.00 0.00 C ATOM 588 O SER A 41 -3.886 6.627 -0.528 1.00 0.00 O ATOM 589 CB SER A 41 -3.527 5.981 -3.725 1.00 0.00 C ATOM 590 OG SER A 41 -4.756 5.763 -4.396 1.00 0.00 O ATOM 0 H SER A 41 -5.484 4.781 -2.800 1.00 0.00 H new ATOM 0 HA SER A 41 -2.730 4.406 -2.513 1.00 0.00 H new ATOM 0 HB2 SER A 41 -3.402 7.045 -3.526 1.00 0.00 H new ATOM 0 HB3 SER A 41 -2.700 5.678 -4.367 1.00 0.00 H new ATOM 0 HG SER A 41 -4.767 6.274 -5.232 1.00 0.00 H new ATOM 596 N TRP A 42 -1.745 6.325 -1.137 1.00 0.00 N ATOM 597 CA TRP A 42 -1.218 7.184 -0.087 1.00 0.00 C ATOM 598 C TRP A 42 -1.205 8.645 -0.533 1.00 0.00 C ATOM 599 O TRP A 42 -0.497 9.473 0.040 1.00 0.00 O ATOM 600 CB TRP A 42 0.190 6.738 0.302 1.00 0.00 C ATOM 601 CG TRP A 42 0.363 5.248 0.282 1.00 0.00 C ATOM 602 CD1 TRP A 42 0.711 4.481 -0.790 1.00 0.00 C ATOM 603 CD2 TRP A 42 0.188 4.346 1.381 1.00 0.00 C ATOM 604 NE1 TRP A 42 0.765 3.157 -0.428 1.00 0.00 N ATOM 605 CE2 TRP A 42 0.449 3.047 0.901 1.00 0.00 C ATOM 606 CE3 TRP A 42 -0.161 4.508 2.723 1.00 0.00 C ATOM 607 CZ2 TRP A 42 0.369 1.922 1.715 1.00 0.00 C ATOM 608 CZ3 TRP A 42 -0.240 3.389 3.531 1.00 0.00 C ATOM 609 CH2 TRP A 42 0.026 2.111 3.025 1.00 0.00 C ATOM 0 H TRP A 42 -1.035 5.911 -1.741 1.00 0.00 H new ATOM 0 HA TRP A 42 -1.869 7.099 0.783 1.00 0.00 H new ATOM 0 HB2 TRP A 42 0.909 7.190 -0.381 1.00 0.00 H new ATOM 0 HB3 TRP A 42 0.420 7.111 1.300 1.00 0.00 H new ATOM 0 HD1 TRP A 42 0.915 4.860 -1.781 1.00 0.00 H new ATOM 0 HE1 TRP A 42 1.002 2.382 -1.047 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -0.366 5.490 3.123 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 0.571 0.935 1.326 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 -0.512 3.503 4.570 1.00 0.00 H new ATOM 0 HH2 TRP A 42 -0.041 1.257 3.683 1.00 0.00 H new ATOM 620 N SER A 43 -1.998 8.952 -1.554 1.00 0.00 N ATOM 621 CA SER A 43 -2.089 10.310 -2.075 1.00 0.00 C ATOM 622 C SER A 43 -3.520 10.635 -2.504 1.00 0.00 C ATOM 623 O SER A 43 -3.763 11.658 -3.142 1.00 0.00 O ATOM 624 CB SER A 43 -1.136 10.488 -3.259 1.00 0.00 C ATOM 625 OG SER A 43 -0.922 9.259 -3.932 1.00 0.00 O ATOM 0 H SER A 43 -2.589 8.276 -2.038 1.00 0.00 H new ATOM 0 HA SER A 43 -1.803 10.998 -1.280 1.00 0.00 H new ATOM 0 HB2 SER A 43 -1.548 11.220 -3.954 1.00 0.00 H new ATOM 0 HB3 SER A 43 -0.183 10.884 -2.907 1.00 0.00 H new ATOM 0 HG SER A 43 -0.311 9.400 -4.685 1.00 0.00 H new ATOM 631 N SER A 44 -4.464 9.762 -2.150 1.00 0.00 N ATOM 632 CA SER A 44 -5.864 9.972 -2.505 1.00 0.00 C ATOM 633 C SER A 44 -6.615 10.651 -1.366 1.00 0.00 C ATOM 634 O SER A 44 -7.295 9.995 -0.577 1.00 0.00 O ATOM 635 CB SER A 44 -6.530 8.636 -2.846 1.00 0.00 C ATOM 636 OG SER A 44 -7.565 8.812 -3.797 1.00 0.00 O ATOM 0 H SER A 44 -4.284 8.909 -1.621 1.00 0.00 H new ATOM 0 HA SER A 44 -5.900 10.622 -3.379 1.00 0.00 H new ATOM 0 HB2 SER A 44 -5.785 7.944 -3.238 1.00 0.00 H new ATOM 0 HB3 SER A 44 -6.937 8.187 -1.940 1.00 0.00 H new ATOM 0 HG SER A 44 -7.974 7.945 -4.000 1.00 0.00 H new ATOM 642 N MET A 45 -6.484 11.972 -1.283 1.00 0.00 N ATOM 643 CA MET A 45 -7.149 12.742 -0.236 1.00 0.00 C ATOM 644 C MET A 45 -8.536 13.189 -0.686 1.00 0.00 C ATOM 645 O MET A 45 -8.692 14.259 -1.275 1.00 0.00 O ATOM 646 CB MET A 45 -6.308 13.964 0.143 1.00 0.00 C ATOM 647 CG MET A 45 -4.815 13.684 0.214 1.00 0.00 C ATOM 648 SD MET A 45 -3.975 14.698 1.447 1.00 0.00 S ATOM 649 CE MET A 45 -2.790 13.526 2.101 1.00 0.00 C ATOM 0 H MET A 45 -5.924 12.531 -1.927 1.00 0.00 H new ATOM 0 HA MET A 45 -7.258 12.098 0.637 1.00 0.00 H new ATOM 0 HB2 MET A 45 -6.485 14.755 -0.585 1.00 0.00 H new ATOM 0 HB3 MET A 45 -6.644 14.339 1.110 1.00 0.00 H new ATOM 0 HG2 MET A 45 -4.658 12.631 0.447 1.00 0.00 H new ATOM 0 HG3 MET A 45 -4.369 13.864 -0.764 1.00 0.00 H new ATOM 0 HE1 MET A 45 -1.914 14.061 2.469 1.00 0.00 H new ATOM 0 HE2 MET A 45 -3.244 12.967 2.919 1.00 0.00 H new ATOM 0 HE3 MET A 45 -2.489 12.835 1.313 1.00 0.00 H new ATOM 659 N THR A 46 -9.540 12.365 -0.403 1.00 0.00 N ATOM 660 CA THR A 46 -10.913 12.684 -0.778 1.00 0.00 C ATOM 661 C THR A 46 -11.914 12.065 0.203 1.00 0.00 C ATOM 662 O THR A 46 -12.617 12.787 0.910 1.00 0.00 O ATOM 663 CB THR A 46 -11.206 12.219 -2.209 1.00 0.00 C ATOM 664 OG1 THR A 46 -10.083 11.563 -2.771 1.00 0.00 O ATOM 665 CG2 THR A 46 -11.582 13.355 -3.137 1.00 0.00 C ATOM 0 H THR A 46 -9.429 11.475 0.083 1.00 0.00 H new ATOM 0 HA THR A 46 -11.026 13.767 -0.736 1.00 0.00 H new ATOM 0 HB THR A 46 -12.053 11.539 -2.121 1.00 0.00 H new ATOM 0 HG1 THR A 46 -10.295 11.275 -3.683 1.00 0.00 H new ATOM 0 HG21 THR A 46 -11.777 12.961 -4.134 1.00 0.00 H new ATOM 0 HG22 THR A 46 -12.477 13.851 -2.761 1.00 0.00 H new ATOM 0 HG23 THR A 46 -10.763 14.072 -3.184 1.00 0.00 H new ATOM 673 N PRO A 47 -11.999 10.722 0.266 1.00 0.00 N ATOM 674 CA PRO A 47 -12.926 10.039 1.170 1.00 0.00 C ATOM 675 C PRO A 47 -12.414 10.000 2.606 1.00 0.00 C ATOM 676 O PRO A 47 -13.173 10.201 3.553 1.00 0.00 O ATOM 677 CB PRO A 47 -12.994 8.629 0.590 1.00 0.00 C ATOM 678 CG PRO A 47 -11.653 8.416 -0.018 1.00 0.00 C ATOM 679 CD PRO A 47 -11.208 9.760 -0.534 1.00 0.00 C ATOM 0 HA PRO A 47 -13.891 10.543 1.228 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -13.202 7.890 1.364 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -13.786 8.543 -0.154 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -10.949 8.029 0.718 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -11.703 7.686 -0.826 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -10.137 9.908 -0.394 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -11.408 9.866 -1.600 1.00 0.00 H new ATOM 687 N HIS A 48 -11.119 9.735 2.759 1.00 0.00 N ATOM 688 CA HIS A 48 -10.506 9.664 4.081 1.00 0.00 C ATOM 689 C HIS A 48 -8.993 9.841 3.990 1.00 0.00 C ATOM 690 O HIS A 48 -8.350 9.310 3.084 1.00 0.00 O ATOM 691 CB HIS A 48 -10.833 8.325 4.746 1.00 0.00 C ATOM 692 CG HIS A 48 -10.770 7.157 3.811 1.00 0.00 C ATOM 693 ND1 HIS A 48 -11.891 6.575 3.257 1.00 0.00 N ATOM 694 CD2 HIS A 48 -9.711 6.465 3.328 1.00 0.00 C ATOM 695 CE1 HIS A 48 -11.523 5.574 2.476 1.00 0.00 C ATOM 696 NE2 HIS A 48 -10.207 5.486 2.501 1.00 0.00 N ATOM 0 H HIS A 48 -10.476 9.566 1.985 1.00 0.00 H new ATOM 0 HA HIS A 48 -10.914 10.474 4.686 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -10.137 8.159 5.569 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -11.832 8.379 5.179 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -8.670 6.648 3.551 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -12.188 4.936 1.913 1.00 0.00 H new ATOM 0 HE2 HIS A 48 -9.649 4.803 1.990 1.00 0.00 H new ATOM 705 N TRP A 49 -8.431 10.588 4.936 1.00 0.00 N ATOM 706 CA TRP A 49 -6.993 10.831 4.963 1.00 0.00 C ATOM 707 C TRP A 49 -6.229 9.518 5.102 1.00 0.00 C ATOM 708 O TRP A 49 -6.827 8.455 5.255 1.00 0.00 O ATOM 709 CB TRP A 49 -6.634 11.771 6.114 1.00 0.00 C ATOM 710 CG TRP A 49 -6.525 13.206 5.696 1.00 0.00 C ATOM 711 CD1 TRP A 49 -7.549 14.039 5.347 1.00 0.00 C ATOM 712 CD2 TRP A 49 -5.322 13.977 5.580 1.00 0.00 C ATOM 713 NE1 TRP A 49 -7.058 15.279 5.023 1.00 0.00 N ATOM 714 CE2 TRP A 49 -5.696 15.265 5.158 1.00 0.00 C ATOM 715 CE3 TRP A 49 -3.970 13.703 5.794 1.00 0.00 C ATOM 716 CZ2 TRP A 49 -4.765 16.278 4.946 1.00 0.00 C ATOM 717 CZ3 TRP A 49 -3.045 14.709 5.582 1.00 0.00 C ATOM 718 CH2 TRP A 49 -3.446 15.984 5.162 1.00 0.00 C ATOM 0 H TRP A 49 -8.949 11.035 5.693 1.00 0.00 H new ATOM 0 HA TRP A 49 -6.708 11.301 4.022 1.00 0.00 H new ATOM 0 HB2 TRP A 49 -7.390 11.684 6.894 1.00 0.00 H new ATOM 0 HB3 TRP A 49 -5.687 11.454 6.551 1.00 0.00 H new ATOM 0 HD1 TRP A 49 -8.593 13.763 5.329 1.00 0.00 H new ATOM 0 HE1 TRP A 49 -7.617 16.080 4.730 1.00 0.00 H new ATOM 0 HE3 TRP A 49 -3.652 12.723 6.119 1.00 0.00 H new ATOM 0 HZ2 TRP A 49 -5.073 17.261 4.622 1.00 0.00 H new ATOM 0 HZ3 TRP A 49 -1.996 14.508 5.743 1.00 0.00 H new ATOM 0 HH2 TRP A 49 -2.700 16.749 5.006 1.00 0.00 H new ATOM 729 N HIS A 50 -4.901 9.600 5.047 1.00 0.00 N ATOM 730 CA HIS A 50 -4.059 8.414 5.167 1.00 0.00 C ATOM 731 C HIS A 50 -2.758 8.736 5.899 1.00 0.00 C ATOM 732 O HIS A 50 -2.581 9.839 6.414 1.00 0.00 O ATOM 733 CB HIS A 50 -3.757 7.821 3.784 1.00 0.00 C ATOM 734 CG HIS A 50 -3.828 8.815 2.667 1.00 0.00 C ATOM 735 ND1 HIS A 50 -2.865 9.291 1.846 1.00 0.00 N flip ATOM 736 CD2 HIS A 50 -4.997 9.443 2.288 1.00 0.00 C flip ATOM 737 CE1 HIS A 50 -3.462 10.190 0.997 1.00 0.00 C flip ATOM 738 NE2 HIS A 50 -4.746 10.263 1.285 1.00 0.00 N flip ATOM 0 H HIS A 50 -4.388 10.472 4.921 1.00 0.00 H new ATOM 0 HA HIS A 50 -4.606 7.675 5.752 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -2.761 7.378 3.800 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -4.462 7.014 3.584 1.00 0.00 H new ATOM 0 HD1 HIS A 50 -1.879 9.031 1.856 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -5.965 9.288 2.741 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -2.961 10.747 0.219 1.00 0.00 H new ATOM 747 N ARG A 51 -1.858 7.758 5.952 1.00 0.00 N ATOM 748 CA ARG A 51 -0.579 7.926 6.633 1.00 0.00 C ATOM 749 C ARG A 51 0.263 9.024 5.993 1.00 0.00 C ATOM 750 O ARG A 51 -0.153 9.662 5.025 1.00 0.00 O ATOM 751 CB ARG A 51 0.196 6.608 6.637 1.00 0.00 C ATOM 752 CG ARG A 51 0.711 6.195 5.265 1.00 0.00 C ATOM 753 CD ARG A 51 2.211 6.414 5.142 1.00 0.00 C ATOM 754 NE ARG A 51 2.974 5.281 5.659 1.00 0.00 N ATOM 755 CZ ARG A 51 4.265 5.079 5.406 1.00 0.00 C ATOM 756 NH1 ARG A 51 4.941 5.930 4.644 1.00 0.00 N ATOM 757 NH2 ARG A 51 4.883 4.023 5.916 1.00 0.00 N ATOM 0 H ARG A 51 -1.992 6.839 5.530 1.00 0.00 H new ATOM 0 HA ARG A 51 -0.791 8.224 7.660 1.00 0.00 H new ATOM 0 HB2 ARG A 51 1.040 6.696 7.321 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -0.448 5.819 7.026 1.00 0.00 H new ATOM 0 HG2 ARG A 51 0.480 5.144 5.090 1.00 0.00 H new ATOM 0 HG3 ARG A 51 0.195 6.767 4.494 1.00 0.00 H new ATOM 0 HD2 ARG A 51 2.469 6.577 4.096 1.00 0.00 H new ATOM 0 HD3 ARG A 51 2.491 7.317 5.684 1.00 0.00 H new ATOM 0 HE ARG A 51 2.489 4.605 6.249 1.00 0.00 H new ATOM 0 HH11 ARG A 51 4.471 6.744 4.249 1.00 0.00 H new ATOM 0 HH12 ARG A 51 5.930 5.769 4.454 1.00 0.00 H new ATOM 0 HH21 ARG A 51 4.369 3.365 6.502 1.00 0.00 H new ATOM 0 HH22 ARG A 51 5.872 3.868 5.722 1.00 0.00 H new ATOM 771 N ARG A 52 1.458 9.233 6.546 1.00 0.00 N ATOM 772 CA ARG A 52 2.377 10.249 6.041 1.00 0.00 C ATOM 773 C ARG A 52 2.554 10.119 4.534 1.00 0.00 C ATOM 774 O ARG A 52 3.372 9.332 4.059 1.00 0.00 O ATOM 775 CB ARG A 52 3.733 10.135 6.739 1.00 0.00 C ATOM 776 CG ARG A 52 4.257 8.709 6.821 1.00 0.00 C ATOM 777 CD ARG A 52 5.688 8.671 7.330 1.00 0.00 C ATOM 778 NE ARG A 52 5.753 8.365 8.757 1.00 0.00 N ATOM 779 CZ ARG A 52 5.630 7.138 9.259 1.00 0.00 C ATOM 780 NH1 ARG A 52 5.434 6.100 8.452 1.00 0.00 N ATOM 781 NH2 ARG A 52 5.701 6.947 10.569 1.00 0.00 N ATOM 0 H ARG A 52 1.812 8.709 7.347 1.00 0.00 H new ATOM 0 HA ARG A 52 1.950 11.229 6.255 1.00 0.00 H new ATOM 0 HB2 ARG A 52 4.459 10.750 6.207 1.00 0.00 H new ATOM 0 HB3 ARG A 52 3.649 10.541 7.747 1.00 0.00 H new ATOM 0 HG2 ARG A 52 3.619 8.123 7.482 1.00 0.00 H new ATOM 0 HG3 ARG A 52 4.207 8.245 5.836 1.00 0.00 H new ATOM 0 HD2 ARG A 52 6.251 7.923 6.773 1.00 0.00 H new ATOM 0 HD3 ARG A 52 6.165 9.633 7.143 1.00 0.00 H new ATOM 0 HE ARG A 52 5.901 9.137 9.407 1.00 0.00 H new ATOM 0 HH11 ARG A 52 5.377 6.242 7.443 1.00 0.00 H new ATOM 0 HH12 ARG A 52 5.340 5.162 8.841 1.00 0.00 H new ATOM 0 HH21 ARG A 52 5.850 7.740 11.193 1.00 0.00 H new ATOM 0 HH22 ARG A 52 5.607 6.007 10.953 1.00 0.00 H new ATOM 795 N ILE A 53 1.769 10.886 3.788 1.00 0.00 N ATOM 796 CA ILE A 53 1.819 10.856 2.333 1.00 0.00 C ATOM 797 C ILE A 53 3.225 11.061 1.799 1.00 0.00 C ATOM 798 O ILE A 53 4.113 11.524 2.512 1.00 0.00 O ATOM 799 CB ILE A 53 0.894 11.922 1.716 1.00 0.00 C ATOM 800 CG1 ILE A 53 1.198 13.301 2.299 1.00 0.00 C ATOM 801 CG2 ILE A 53 -0.552 11.537 1.948 1.00 0.00 C ATOM 802 CD1 ILE A 53 0.782 14.445 1.402 1.00 0.00 C ATOM 0 H ILE A 53 1.086 11.540 4.170 1.00 0.00 H new ATOM 0 HA ILE A 53 1.477 9.862 2.044 1.00 0.00 H new ATOM 0 HB ILE A 53 1.072 11.972 0.642 1.00 0.00 H new ATOM 0 HG12 ILE A 53 0.690 13.400 3.258 1.00 0.00 H new ATOM 0 HG13 ILE A 53 2.268 13.375 2.495 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -1.204 12.293 1.511 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -0.751 10.572 1.482 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -0.743 11.469 3.019 1.00 0.00 H new ATOM 0 HD11 ILE A 53 1.029 15.392 1.882 1.00 0.00 H new ATOM 0 HD12 ILE A 53 1.309 14.372 0.451 1.00 0.00 H new ATOM 0 HD13 ILE A 53 -0.293 14.397 1.226 1.00 0.00 H new ATOM 814 N PRO A 54 3.430 10.706 0.519 1.00 0.00 N ATOM 815 CA PRO A 54 4.724 10.832 -0.171 1.00 0.00 C ATOM 816 C PRO A 54 5.273 12.257 -0.163 1.00 0.00 C ATOM 817 O PRO A 54 5.452 12.871 -1.215 1.00 0.00 O ATOM 818 CB PRO A 54 4.392 10.398 -1.606 1.00 0.00 C ATOM 819 CG PRO A 54 2.919 10.562 -1.708 1.00 0.00 C ATOM 820 CD PRO A 54 2.410 10.137 -0.377 1.00 0.00 C ATOM 0 HA PRO A 54 5.498 10.237 0.314 1.00 0.00 H new ATOM 0 HB2 PRO A 54 4.913 11.015 -2.339 1.00 0.00 H new ATOM 0 HB3 PRO A 54 4.691 9.366 -1.789 1.00 0.00 H new ATOM 0 HG2 PRO A 54 2.648 11.595 -1.927 1.00 0.00 H new ATOM 0 HG3 PRO A 54 2.505 9.948 -2.507 1.00 0.00 H new ATOM 0 HD2 PRO A 54 1.416 10.534 -0.172 1.00 0.00 H new ATOM 0 HD3 PRO A 54 2.345 9.052 -0.289 1.00 0.00 H new ATOM 828 N LEU A 55 5.542 12.773 1.026 1.00 0.00 N ATOM 829 CA LEU A 55 6.075 14.121 1.173 1.00 0.00 C ATOM 830 C LEU A 55 6.994 14.214 2.389 1.00 0.00 C ATOM 831 O LEU A 55 7.997 14.928 2.367 1.00 0.00 O ATOM 832 CB LEU A 55 4.937 15.134 1.297 1.00 0.00 C ATOM 833 CG LEU A 55 5.385 16.584 1.495 1.00 0.00 C ATOM 834 CD1 LEU A 55 5.219 17.378 0.208 1.00 0.00 C ATOM 835 CD2 LEU A 55 4.605 17.235 2.628 1.00 0.00 C ATOM 0 H LEU A 55 5.400 12.278 1.907 1.00 0.00 H new ATOM 0 HA LEU A 55 6.659 14.352 0.282 1.00 0.00 H new ATOM 0 HB2 LEU A 55 4.321 15.079 0.399 1.00 0.00 H new ATOM 0 HB3 LEU A 55 4.304 14.847 2.136 1.00 0.00 H new ATOM 0 HG LEU A 55 6.442 16.581 1.762 1.00 0.00 H new ATOM 0 HD11 LEU A 55 5.543 18.406 0.370 1.00 0.00 H new ATOM 0 HD12 LEU A 55 5.824 16.927 -0.579 1.00 0.00 H new ATOM 0 HD13 LEU A 55 4.171 17.371 -0.091 1.00 0.00 H new ATOM 0 HD21 LEU A 55 4.938 18.265 2.754 1.00 0.00 H new ATOM 0 HD22 LEU A 55 3.541 17.223 2.391 1.00 0.00 H new ATOM 0 HD23 LEU A 55 4.777 16.683 3.552 1.00 0.00 H new ATOM 847 N TYR A 56 6.645 13.491 3.447 1.00 0.00 N ATOM 848 CA TYR A 56 7.437 13.492 4.671 1.00 0.00 C ATOM 849 C TYR A 56 8.467 12.369 4.651 1.00 0.00 C ATOM 850 O TYR A 56 9.631 12.580 4.990 1.00 0.00 O ATOM 851 CB TYR A 56 6.536 13.350 5.900 1.00 0.00 C ATOM 852 CG TYR A 56 5.147 13.914 5.708 1.00 0.00 C ATOM 853 CD1 TYR A 56 4.150 13.153 5.120 1.00 0.00 C ATOM 854 CD2 TYR A 56 4.836 15.207 6.112 1.00 0.00 C ATOM 855 CE1 TYR A 56 2.882 13.658 4.936 1.00 0.00 C ATOM 856 CE2 TYR A 56 3.567 15.722 5.932 1.00 0.00 C ATOM 857 CZ TYR A 56 2.592 14.944 5.342 1.00 0.00 C ATOM 858 OH TYR A 56 1.326 15.451 5.159 1.00 0.00 O ATOM 0 H TYR A 56 5.817 12.896 3.482 1.00 0.00 H new ATOM 0 HA TYR A 56 7.961 14.446 4.728 1.00 0.00 H new ATOM 0 HB2 TYR A 56 6.456 12.295 6.160 1.00 0.00 H new ATOM 0 HB3 TYR A 56 7.008 13.852 6.745 1.00 0.00 H new ATOM 0 HD1 TYR A 56 4.371 12.145 4.800 1.00 0.00 H new ATOM 0 HD2 TYR A 56 5.598 15.818 6.573 1.00 0.00 H new ATOM 0 HE1 TYR A 56 2.118 13.050 4.476 1.00 0.00 H new ATOM 0 HE2 TYR A 56 3.339 16.728 6.251 1.00 0.00 H new ATOM 0 HH TYR A 56 1.289 16.369 5.501 1.00 0.00 H new ATOM 868 N TYR A 57 8.039 11.173 4.248 1.00 0.00 N ATOM 869 CA TYR A 57 8.949 10.033 4.190 1.00 0.00 C ATOM 870 C TYR A 57 9.773 10.067 2.904 1.00 0.00 C ATOM 871 O TYR A 57 9.347 10.637 1.899 1.00 0.00 O ATOM 872 CB TYR A 57 8.181 8.714 4.305 1.00 0.00 C ATOM 873 CG TYR A 57 7.290 8.403 3.125 1.00 0.00 C ATOM 874 CD1 TYR A 57 7.777 7.705 2.027 1.00 0.00 C ATOM 875 CD2 TYR A 57 5.959 8.797 3.113 1.00 0.00 C ATOM 876 CE1 TYR A 57 6.962 7.409 0.952 1.00 0.00 C ATOM 877 CE2 TYR A 57 5.138 8.506 2.039 1.00 0.00 C ATOM 878 CZ TYR A 57 5.644 7.813 0.962 1.00 0.00 C ATOM 879 OH TYR A 57 4.830 7.522 -0.107 1.00 0.00 O ATOM 0 H TYR A 57 7.081 10.971 3.961 1.00 0.00 H new ATOM 0 HA TYR A 57 9.632 10.101 5.037 1.00 0.00 H new ATOM 0 HB2 TYR A 57 8.897 7.901 4.428 1.00 0.00 H new ATOM 0 HB3 TYR A 57 7.571 8.741 5.208 1.00 0.00 H new ATOM 0 HD1 TYR A 57 8.810 7.389 2.014 1.00 0.00 H new ATOM 0 HD2 TYR A 57 5.558 9.340 3.956 1.00 0.00 H new ATOM 0 HE1 TYR A 57 7.356 6.863 0.107 1.00 0.00 H new ATOM 0 HE2 TYR A 57 4.105 8.821 2.045 1.00 0.00 H new ATOM 0 HH TYR A 57 5.341 7.029 -0.783 1.00 0.00 H new ATOM 889 N PRO A 58 10.979 9.470 2.924 1.00 0.00 N ATOM 890 CA PRO A 58 11.877 9.448 1.759 1.00 0.00 C ATOM 891 C PRO A 58 11.343 8.607 0.603 1.00 0.00 C ATOM 892 O PRO A 58 11.995 7.657 0.167 1.00 0.00 O ATOM 893 CB PRO A 58 13.167 8.838 2.316 1.00 0.00 C ATOM 894 CG PRO A 58 12.734 8.041 3.497 1.00 0.00 C ATOM 895 CD PRO A 58 11.570 8.785 4.089 1.00 0.00 C ATOM 0 HA PRO A 58 12.003 10.444 1.335 1.00 0.00 H new ATOM 0 HB2 PRO A 58 13.659 8.209 1.574 1.00 0.00 H new ATOM 0 HB3 PRO A 58 13.879 9.612 2.601 1.00 0.00 H new ATOM 0 HG2 PRO A 58 12.444 7.032 3.203 1.00 0.00 H new ATOM 0 HG3 PRO A 58 13.544 7.942 4.220 1.00 0.00 H new ATOM 0 HD2 PRO A 58 10.858 8.108 4.562 1.00 0.00 H new ATOM 0 HD3 PRO A 58 11.891 9.494 4.852 1.00 0.00 H new ATOM 903 N ASN A 59 10.160 8.976 0.104 1.00 0.00 N ATOM 904 CA ASN A 59 9.514 8.283 -1.018 1.00 0.00 C ATOM 905 C ASN A 59 10.042 6.859 -1.210 1.00 0.00 C ATOM 906 O ASN A 59 10.745 6.573 -2.180 1.00 0.00 O ATOM 907 CB ASN A 59 9.702 9.087 -2.306 1.00 0.00 C ATOM 908 CG ASN A 59 8.682 10.202 -2.444 1.00 0.00 C ATOM 909 OD1 ASN A 59 7.833 10.174 -3.335 1.00 0.00 O ATOM 910 ND2 ASN A 59 8.762 11.193 -1.563 1.00 0.00 N ATOM 0 H ASN A 59 9.622 9.763 0.465 1.00 0.00 H new ATOM 0 HA ASN A 59 8.453 8.204 -0.780 1.00 0.00 H new ATOM 0 HB2 ASN A 59 10.706 9.512 -2.323 1.00 0.00 H new ATOM 0 HB3 ASN A 59 9.624 8.418 -3.163 1.00 0.00 H new ATOM 0 HD21 ASN A 59 8.104 11.971 -1.609 1.00 0.00 H new ATOM 0 HD22 ASN A 59 9.482 11.176 -0.840 1.00 0.00 H new ATOM 917 N ALA A 60 9.701 5.972 -0.279 1.00 0.00 N ATOM 918 CA ALA A 60 10.139 4.582 -0.344 1.00 0.00 C ATOM 919 C ALA A 60 9.841 3.968 -1.709 1.00 0.00 C ATOM 920 O ALA A 60 10.694 3.310 -2.304 1.00 0.00 O ATOM 921 CB ALA A 60 9.476 3.769 0.759 1.00 0.00 C ATOM 0 H ALA A 60 9.121 6.192 0.531 1.00 0.00 H new ATOM 0 HA ALA A 60 11.219 4.563 -0.199 1.00 0.00 H new ATOM 0 HB1 ALA A 60 9.811 2.734 0.699 1.00 0.00 H new ATOM 0 HB2 ALA A 60 9.748 4.183 1.730 1.00 0.00 H new ATOM 0 HB3 ALA A 60 8.393 3.807 0.639 1.00 0.00 H new ATOM 927 N GLY A 61 8.624 4.189 -2.198 1.00 0.00 N ATOM 928 CA GLY A 61 8.238 3.651 -3.490 1.00 0.00 C ATOM 929 C GLY A 61 6.880 2.975 -3.456 1.00 0.00 C ATOM 930 O GLY A 61 6.704 1.899 -4.027 1.00 0.00 O ATOM 0 H GLY A 61 7.900 4.729 -1.724 1.00 0.00 H new ATOM 0 HA2 GLY A 61 8.221 4.456 -4.225 1.00 0.00 H new ATOM 0 HA3 GLY A 61 8.989 2.934 -3.820 1.00 0.00 H new ATOM 934 N LEU A 62 5.921 3.607 -2.789 1.00 0.00 N ATOM 935 CA LEU A 62 4.575 3.059 -2.689 1.00 0.00 C ATOM 936 C LEU A 62 3.931 2.951 -4.066 1.00 0.00 C ATOM 937 O LEU A 62 3.927 3.912 -4.836 1.00 0.00 O ATOM 938 CB LEU A 62 3.709 3.928 -1.772 1.00 0.00 C ATOM 939 CG LEU A 62 4.331 4.262 -0.414 1.00 0.00 C ATOM 940 CD1 LEU A 62 3.436 5.216 0.364 1.00 0.00 C ATOM 941 CD2 LEU A 62 4.581 2.992 0.386 1.00 0.00 C ATOM 0 H LEU A 62 6.051 4.498 -2.310 1.00 0.00 H new ATOM 0 HA LEU A 62 4.648 2.059 -2.261 1.00 0.00 H new ATOM 0 HB2 LEU A 62 3.482 4.860 -2.289 1.00 0.00 H new ATOM 0 HB3 LEU A 62 2.760 3.418 -1.604 1.00 0.00 H new ATOM 0 HG LEU A 62 5.289 4.753 -0.587 1.00 0.00 H new ATOM 0 HD11 LEU A 62 3.895 5.442 1.327 1.00 0.00 H new ATOM 0 HD12 LEU A 62 3.308 6.138 -0.202 1.00 0.00 H new ATOM 0 HD13 LEU A 62 2.463 4.752 0.526 1.00 0.00 H new ATOM 0 HD21 LEU A 62 5.023 3.249 1.348 1.00 0.00 H new ATOM 0 HD22 LEU A 62 3.637 2.472 0.548 1.00 0.00 H new ATOM 0 HD23 LEU A 62 5.262 2.343 -0.165 1.00 0.00 H new ATOM 953 N THR A 63 3.390 1.777 -4.372 1.00 0.00 N ATOM 954 CA THR A 63 2.746 1.544 -5.660 1.00 0.00 C ATOM 955 C THR A 63 1.330 2.116 -5.675 1.00 0.00 C ATOM 956 O THR A 63 0.348 1.376 -5.735 1.00 0.00 O ATOM 957 CB THR A 63 2.719 0.045 -5.975 1.00 0.00 C ATOM 958 OG1 THR A 63 2.974 -0.719 -4.810 1.00 0.00 O ATOM 959 CG2 THR A 63 3.735 -0.363 -7.021 1.00 0.00 C ATOM 0 H THR A 63 3.384 0.972 -3.746 1.00 0.00 H new ATOM 0 HA THR A 63 3.326 2.055 -6.429 1.00 0.00 H new ATOM 0 HB THR A 63 1.719 -0.150 -6.363 1.00 0.00 H new ATOM 0 HG1 THR A 63 2.950 -1.673 -5.033 1.00 0.00 H new ATOM 0 HG21 THR A 63 3.664 -1.436 -7.198 1.00 0.00 H new ATOM 0 HG22 THR A 63 3.536 0.172 -7.950 1.00 0.00 H new ATOM 0 HG23 THR A 63 4.737 -0.119 -6.669 1.00 0.00 H new ATOM 967 N ARG A 64 1.235 3.441 -5.620 1.00 0.00 N ATOM 968 CA ARG A 64 -0.055 4.121 -5.629 1.00 0.00 C ATOM 969 C ARG A 64 -0.941 3.635 -4.480 1.00 0.00 C ATOM 970 O ARG A 64 -0.834 4.131 -3.360 1.00 0.00 O ATOM 971 CB ARG A 64 -0.755 3.916 -6.976 1.00 0.00 C ATOM 972 CG ARG A 64 -0.114 4.687 -8.117 1.00 0.00 C ATOM 973 CD ARG A 64 -0.506 4.112 -9.469 1.00 0.00 C ATOM 974 NE ARG A 64 0.522 3.223 -10.004 1.00 0.00 N ATOM 975 CZ ARG A 64 1.722 3.635 -10.406 1.00 0.00 C ATOM 976 NH1 ARG A 64 2.050 4.919 -10.335 1.00 0.00 N ATOM 977 NH2 ARG A 64 2.599 2.760 -10.881 1.00 0.00 N ATOM 0 H ARG A 64 2.039 4.066 -5.569 1.00 0.00 H new ATOM 0 HA ARG A 64 0.121 5.187 -5.487 1.00 0.00 H new ATOM 0 HB2 ARG A 64 -0.752 2.854 -7.220 1.00 0.00 H new ATOM 0 HB3 ARG A 64 -1.798 4.219 -6.884 1.00 0.00 H new ATOM 0 HG2 ARG A 64 -0.415 5.733 -8.065 1.00 0.00 H new ATOM 0 HG3 ARG A 64 0.970 4.662 -8.010 1.00 0.00 H new ATOM 0 HD2 ARG A 64 -1.444 3.565 -9.372 1.00 0.00 H new ATOM 0 HD3 ARG A 64 -0.683 4.926 -10.172 1.00 0.00 H new ATOM 0 HE ARG A 64 0.308 2.228 -10.074 1.00 0.00 H new ATOM 0 HH11 ARG A 64 1.381 5.597 -9.971 1.00 0.00 H new ATOM 0 HH12 ARG A 64 2.971 5.228 -10.645 1.00 0.00 H new ATOM 0 HH21 ARG A 64 2.354 1.772 -10.938 1.00 0.00 H new ATOM 0 HH22 ARG A 64 3.519 3.076 -11.189 1.00 0.00 H new ATOM 991 N ASN A 65 -1.812 2.664 -4.759 1.00 0.00 N ATOM 992 CA ASN A 65 -2.708 2.124 -3.741 1.00 0.00 C ATOM 993 C ASN A 65 -2.607 0.604 -3.687 1.00 0.00 C ATOM 994 O ASN A 65 -3.618 -0.095 -3.601 1.00 0.00 O ATOM 995 CB ASN A 65 -4.153 2.545 -4.030 1.00 0.00 C ATOM 996 CG ASN A 65 -4.706 1.900 -5.287 1.00 0.00 C ATOM 997 OD1 ASN A 65 -4.115 1.999 -6.362 1.00 0.00 O ATOM 998 ND2 ASN A 65 -5.850 1.237 -5.157 1.00 0.00 N ATOM 0 H ASN A 65 -1.914 2.238 -5.680 1.00 0.00 H new ATOM 0 HA ASN A 65 -2.409 2.525 -2.773 1.00 0.00 H new ATOM 0 HB2 ASN A 65 -4.783 2.278 -3.181 1.00 0.00 H new ATOM 0 HB3 ASN A 65 -4.199 3.629 -4.132 1.00 0.00 H new ATOM 0 HD21 ASN A 65 -6.272 0.785 -5.968 1.00 0.00 H new ATOM 0 HD22 ASN A 65 -6.306 1.180 -4.246 1.00 0.00 H new ATOM 1005 N TYR A 66 -1.383 0.099 -3.748 1.00 0.00 N ATOM 1006 CA TYR A 66 -1.149 -1.337 -3.715 1.00 0.00 C ATOM 1007 C TYR A 66 -0.965 -1.840 -2.288 1.00 0.00 C ATOM 1008 O TYR A 66 0.105 -1.678 -1.701 1.00 0.00 O ATOM 1009 CB TYR A 66 0.085 -1.687 -4.549 1.00 0.00 C ATOM 1010 CG TYR A 66 -0.214 -1.954 -6.010 1.00 0.00 C ATOM 1011 CD1 TYR A 66 -1.335 -1.411 -6.623 1.00 0.00 C ATOM 1012 CD2 TYR A 66 0.632 -2.750 -6.773 1.00 0.00 C ATOM 1013 CE1 TYR A 66 -1.607 -1.653 -7.957 1.00 0.00 C ATOM 1014 CE2 TYR A 66 0.366 -2.996 -8.107 1.00 0.00 C ATOM 1015 CZ TYR A 66 -0.752 -2.446 -8.694 1.00 0.00 C ATOM 1016 OH TYR A 66 -1.019 -2.691 -10.021 1.00 0.00 O ATOM 0 H TYR A 66 -0.536 0.663 -3.821 1.00 0.00 H new ATOM 0 HA TYR A 66 -2.027 -1.827 -4.137 1.00 0.00 H new ATOM 0 HB2 TYR A 66 0.802 -0.869 -4.479 1.00 0.00 H new ATOM 0 HB3 TYR A 66 0.563 -2.568 -4.120 1.00 0.00 H new ATOM 0 HD1 TYR A 66 -2.006 -0.789 -6.049 1.00 0.00 H new ATOM 0 HD2 TYR A 66 1.510 -3.183 -6.317 1.00 0.00 H new ATOM 0 HE1 TYR A 66 -2.484 -1.224 -8.419 1.00 0.00 H new ATOM 0 HE2 TYR A 66 1.032 -3.617 -8.687 1.00 0.00 H new ATOM 0 HH TYR A 66 -0.319 -3.266 -10.395 1.00 0.00 H new ATOM 1026 N CYS A 67 -2.015 -2.454 -1.738 1.00 0.00 N ATOM 1027 CA CYS A 67 -1.975 -2.997 -0.376 1.00 0.00 C ATOM 1028 C CYS A 67 -0.603 -3.585 -0.064 1.00 0.00 C ATOM 1029 O CYS A 67 -0.204 -4.603 -0.633 1.00 0.00 O ATOM 1030 CB CYS A 67 -3.056 -4.064 -0.202 1.00 0.00 C ATOM 1031 SG CYS A 67 -2.982 -4.958 1.386 1.00 0.00 S ATOM 0 H CYS A 67 -2.906 -2.588 -2.216 1.00 0.00 H new ATOM 0 HA CYS A 67 -2.164 -2.181 0.322 1.00 0.00 H new ATOM 0 HB2 CYS A 67 -4.034 -3.592 -0.294 1.00 0.00 H new ATOM 0 HB3 CYS A 67 -2.972 -4.785 -1.015 1.00 0.00 H new ATOM 1036 N ARG A 68 0.114 -2.928 0.835 1.00 0.00 N ATOM 1037 CA ARG A 68 1.450 -3.369 1.221 1.00 0.00 C ATOM 1038 C ARG A 68 1.719 -3.096 2.696 1.00 0.00 C ATOM 1039 O ARG A 68 0.851 -2.604 3.418 1.00 0.00 O ATOM 1040 CB ARG A 68 2.507 -2.663 0.366 1.00 0.00 C ATOM 1041 CG ARG A 68 2.492 -3.076 -1.097 1.00 0.00 C ATOM 1042 CD ARG A 68 2.886 -1.923 -2.007 1.00 0.00 C ATOM 1043 NE ARG A 68 4.199 -2.126 -2.613 1.00 0.00 N ATOM 1044 CZ ARG A 68 5.350 -1.890 -1.986 1.00 0.00 C ATOM 1045 NH1 ARG A 68 5.354 -1.443 -0.736 1.00 0.00 N ATOM 1046 NH2 ARG A 68 6.499 -2.103 -2.611 1.00 0.00 N ATOM 0 H ARG A 68 -0.206 -2.086 1.313 1.00 0.00 H new ATOM 0 HA ARG A 68 1.506 -4.445 1.055 1.00 0.00 H new ATOM 0 HB2 ARG A 68 2.353 -1.586 0.431 1.00 0.00 H new ATOM 0 HB3 ARG A 68 3.493 -2.869 0.782 1.00 0.00 H new ATOM 0 HG2 ARG A 68 3.178 -3.910 -1.248 1.00 0.00 H new ATOM 0 HG3 ARG A 68 1.496 -3.429 -1.366 1.00 0.00 H new ATOM 0 HD2 ARG A 68 2.138 -1.809 -2.792 1.00 0.00 H new ATOM 0 HD3 ARG A 68 2.891 -0.995 -1.435 1.00 0.00 H new ATOM 0 HE ARG A 68 4.237 -2.469 -3.573 1.00 0.00 H new ATOM 0 HH11 ARG A 68 4.472 -1.278 -0.250 1.00 0.00 H new ATOM 0 HH12 ARG A 68 6.239 -1.264 -0.261 1.00 0.00 H new ATOM 0 HH21 ARG A 68 6.501 -2.447 -3.571 1.00 0.00 H new ATOM 0 HH22 ARG A 68 7.381 -1.923 -2.132 1.00 0.00 H new ATOM 1060 N ASN A 69 2.931 -3.418 3.135 1.00 0.00 N ATOM 1061 CA ASN A 69 3.329 -3.211 4.521 1.00 0.00 C ATOM 1062 C ASN A 69 4.573 -2.326 4.597 1.00 0.00 C ATOM 1063 O ASN A 69 5.618 -2.665 4.040 1.00 0.00 O ATOM 1064 CB ASN A 69 3.607 -4.558 5.193 1.00 0.00 C ATOM 1065 CG ASN A 69 3.770 -4.435 6.695 1.00 0.00 C ATOM 1066 OD1 ASN A 69 3.867 -3.333 7.235 1.00 0.00 O ATOM 1067 ND2 ASN A 69 3.803 -5.574 7.380 1.00 0.00 N ATOM 0 H ASN A 69 3.658 -3.826 2.547 1.00 0.00 H new ATOM 0 HA ASN A 69 2.514 -2.711 5.043 1.00 0.00 H new ATOM 0 HB2 ASN A 69 2.789 -5.245 4.975 1.00 0.00 H new ATOM 0 HB3 ASN A 69 4.511 -4.993 4.767 1.00 0.00 H new ATOM 0 HD21 ASN A 69 3.912 -5.556 8.394 1.00 0.00 H new ATOM 0 HD22 ASN A 69 3.719 -6.465 6.892 1.00 0.00 H new ATOM 1074 N PRO A 70 4.482 -1.172 5.286 1.00 0.00 N ATOM 1075 CA PRO A 70 5.612 -0.245 5.420 1.00 0.00 C ATOM 1076 C PRO A 70 6.760 -0.839 6.230 1.00 0.00 C ATOM 1077 O PRO A 70 7.916 -0.455 6.059 1.00 0.00 O ATOM 1078 CB PRO A 70 5.009 0.958 6.151 1.00 0.00 C ATOM 1079 CG PRO A 70 3.819 0.413 6.862 1.00 0.00 C ATOM 1080 CD PRO A 70 3.281 -0.679 5.983 1.00 0.00 C ATOM 0 HA PRO A 70 6.046 0.004 4.452 1.00 0.00 H new ATOM 0 HB2 PRO A 70 5.722 1.394 6.850 1.00 0.00 H new ATOM 0 HB3 PRO A 70 4.726 1.745 5.452 1.00 0.00 H new ATOM 0 HG2 PRO A 70 4.093 0.026 7.843 1.00 0.00 H new ATOM 0 HG3 PRO A 70 3.071 1.189 7.024 1.00 0.00 H new ATOM 0 HD2 PRO A 70 2.802 -1.466 6.566 1.00 0.00 H new ATOM 0 HD3 PRO A 70 2.535 -0.302 5.283 1.00 0.00 H new ATOM 1088 N ASP A 71 6.435 -1.780 7.113 1.00 0.00 N ATOM 1089 CA ASP A 71 7.446 -2.422 7.947 1.00 0.00 C ATOM 1090 C ASP A 71 7.493 -3.933 7.686 1.00 0.00 C ATOM 1091 O ASP A 71 8.050 -4.371 6.679 1.00 0.00 O ATOM 1092 CB ASP A 71 7.175 -2.131 9.426 1.00 0.00 C ATOM 1093 CG ASP A 71 7.489 -0.696 9.800 1.00 0.00 C ATOM 1094 OD1 ASP A 71 8.677 -0.388 10.025 1.00 0.00 O ATOM 1095 OD2 ASP A 71 6.545 0.119 9.869 1.00 0.00 O ATOM 0 H ASP A 71 5.484 -2.113 7.269 1.00 0.00 H new ATOM 0 HA ASP A 71 8.421 -2.010 7.687 1.00 0.00 H new ATOM 0 HB2 ASP A 71 6.129 -2.341 9.649 1.00 0.00 H new ATOM 0 HB3 ASP A 71 7.773 -2.803 10.041 1.00 0.00 H new ATOM 1100 N ALA A 72 6.913 -4.725 8.587 1.00 0.00 N ATOM 1101 CA ALA A 72 6.906 -6.176 8.430 1.00 0.00 C ATOM 1102 C ALA A 72 5.819 -6.820 9.285 1.00 0.00 C ATOM 1103 O ALA A 72 5.645 -6.469 10.452 1.00 0.00 O ATOM 1104 CB ALA A 72 8.268 -6.747 8.791 1.00 0.00 C ATOM 0 H ALA A 72 6.445 -4.387 9.428 1.00 0.00 H new ATOM 0 HA ALA A 72 6.689 -6.403 7.386 1.00 0.00 H new ATOM 0 HB1 ALA A 72 8.252 -7.830 8.670 1.00 0.00 H new ATOM 0 HB2 ALA A 72 9.027 -6.320 8.135 1.00 0.00 H new ATOM 0 HB3 ALA A 72 8.503 -6.501 9.826 1.00 0.00 H new ATOM 1110 N GLU A 73 5.094 -7.767 8.697 1.00 0.00 N ATOM 1111 CA GLU A 73 4.025 -8.465 9.404 1.00 0.00 C ATOM 1112 C GLU A 73 3.336 -9.473 8.489 1.00 0.00 C ATOM 1113 O GLU A 73 3.392 -9.353 7.265 1.00 0.00 O ATOM 1114 CB GLU A 73 2.996 -7.468 9.944 1.00 0.00 C ATOM 1115 CG GLU A 73 2.436 -7.847 11.304 1.00 0.00 C ATOM 1116 CD GLU A 73 3.434 -7.632 12.427 1.00 0.00 C ATOM 1117 OE1 GLU A 73 3.522 -6.493 12.931 1.00 0.00 O ATOM 1118 OE2 GLU A 73 4.125 -8.602 12.800 1.00 0.00 O ATOM 0 H GLU A 73 5.227 -8.069 7.732 1.00 0.00 H new ATOM 0 HA GLU A 73 4.472 -9.001 10.241 1.00 0.00 H new ATOM 0 HB2 GLU A 73 3.458 -6.483 10.013 1.00 0.00 H new ATOM 0 HB3 GLU A 73 2.174 -7.386 9.232 1.00 0.00 H new ATOM 0 HG2 GLU A 73 1.540 -7.258 11.501 1.00 0.00 H new ATOM 0 HG3 GLU A 73 2.132 -8.894 11.289 1.00 0.00 H new ATOM 1125 N ILE A 74 2.684 -10.466 9.091 1.00 0.00 N ATOM 1126 CA ILE A 74 1.978 -11.498 8.331 1.00 0.00 C ATOM 1127 C ILE A 74 1.147 -10.891 7.209 1.00 0.00 C ATOM 1128 O ILE A 74 1.233 -11.312 6.056 1.00 0.00 O ATOM 1129 CB ILE A 74 1.044 -12.333 9.228 1.00 0.00 C ATOM 1130 CG1 ILE A 74 0.233 -11.416 10.160 1.00 0.00 C ATOM 1131 CG2 ILE A 74 1.849 -13.364 10.006 1.00 0.00 C ATOM 1132 CD1 ILE A 74 -0.349 -12.118 11.375 1.00 0.00 C ATOM 0 H ILE A 74 2.629 -10.579 10.103 1.00 0.00 H new ATOM 0 HA ILE A 74 2.748 -12.145 7.911 1.00 0.00 H new ATOM 0 HB ILE A 74 0.333 -12.872 8.602 1.00 0.00 H new ATOM 0 HG12 ILE A 74 0.874 -10.602 10.498 1.00 0.00 H new ATOM 0 HG13 ILE A 74 -0.580 -10.966 9.591 1.00 0.00 H new ATOM 0 HG21 ILE A 74 1.179 -13.948 10.637 1.00 0.00 H new ATOM 0 HG22 ILE A 74 2.362 -14.027 9.309 1.00 0.00 H new ATOM 0 HG23 ILE A 74 2.584 -12.856 10.631 1.00 0.00 H new ATOM 0 HD11 ILE A 74 -0.905 -11.400 11.978 1.00 0.00 H new ATOM 0 HD12 ILE A 74 -1.019 -12.914 11.049 1.00 0.00 H new ATOM 0 HD13 ILE A 74 0.458 -12.544 11.971 1.00 0.00 H new ATOM 1144 N ARG A 75 0.337 -9.901 7.562 1.00 0.00 N ATOM 1145 CA ARG A 75 -0.522 -9.235 6.596 1.00 0.00 C ATOM 1146 C ARG A 75 -0.287 -7.729 6.613 1.00 0.00 C ATOM 1147 O ARG A 75 -0.219 -7.117 7.679 1.00 0.00 O ATOM 1148 CB ARG A 75 -1.987 -9.537 6.911 1.00 0.00 C ATOM 1149 CG ARG A 75 -2.974 -8.864 5.972 1.00 0.00 C ATOM 1150 CD ARG A 75 -3.577 -9.857 4.993 1.00 0.00 C ATOM 1151 NE ARG A 75 -4.992 -10.115 5.266 1.00 0.00 N ATOM 1152 CZ ARG A 75 -5.436 -11.080 6.068 1.00 0.00 C ATOM 1153 NH1 ARG A 75 -4.587 -11.893 6.682 1.00 0.00 N ATOM 1154 NH2 ARG A 75 -6.740 -11.233 6.256 1.00 0.00 N ATOM 0 H ARG A 75 0.258 -9.542 8.513 1.00 0.00 H new ATOM 0 HA ARG A 75 -0.281 -9.610 5.601 1.00 0.00 H new ATOM 0 HB2 ARG A 75 -2.141 -10.615 6.871 1.00 0.00 H new ATOM 0 HB3 ARG A 75 -2.201 -9.222 7.932 1.00 0.00 H new ATOM 0 HG2 ARG A 75 -3.769 -8.396 6.553 1.00 0.00 H new ATOM 0 HG3 ARG A 75 -2.470 -8.069 5.422 1.00 0.00 H new ATOM 0 HD2 ARG A 75 -3.469 -9.475 3.978 1.00 0.00 H new ATOM 0 HD3 ARG A 75 -3.023 -10.794 5.042 1.00 0.00 H new ATOM 0 HE ARG A 75 -5.682 -9.517 4.812 1.00 0.00 H new ATOM 0 HH11 ARG A 75 -3.583 -11.782 6.542 1.00 0.00 H new ATOM 0 HH12 ARG A 75 -4.938 -12.629 7.294 1.00 0.00 H new ATOM 0 HH21 ARG A 75 -7.399 -10.612 5.787 1.00 0.00 H new ATOM 0 HH22 ARG A 75 -7.084 -11.972 6.870 1.00 0.00 H new ATOM 1168 N PRO A 76 -0.175 -7.102 5.430 1.00 0.00 N ATOM 1169 CA PRO A 76 0.036 -5.658 5.327 1.00 0.00 C ATOM 1170 C PRO A 76 -1.118 -4.889 5.952 1.00 0.00 C ATOM 1171 O PRO A 76 -2.099 -5.487 6.396 1.00 0.00 O ATOM 1172 CB PRO A 76 0.101 -5.405 3.816 1.00 0.00 C ATOM 1173 CG PRO A 76 -0.578 -6.581 3.207 1.00 0.00 C ATOM 1174 CD PRO A 76 -0.262 -7.740 4.106 1.00 0.00 C ATOM 0 HA PRO A 76 0.932 -5.328 5.852 1.00 0.00 H new ATOM 0 HB2 PRO A 76 -0.401 -4.475 3.548 1.00 0.00 H new ATOM 0 HB3 PRO A 76 1.132 -5.321 3.472 1.00 0.00 H new ATOM 0 HG2 PRO A 76 -1.654 -6.420 3.138 1.00 0.00 H new ATOM 0 HG3 PRO A 76 -0.217 -6.761 2.194 1.00 0.00 H new ATOM 0 HD2 PRO A 76 -1.040 -8.503 4.073 1.00 0.00 H new ATOM 0 HD3 PRO A 76 0.673 -8.226 3.828 1.00 0.00 H new ATOM 1182 N TRP A 77 -1.004 -3.569 5.995 1.00 0.00 N ATOM 1183 CA TRP A 77 -2.057 -2.751 6.581 1.00 0.00 C ATOM 1184 C TRP A 77 -2.274 -1.471 5.789 1.00 0.00 C ATOM 1185 O TRP A 77 -1.489 -0.527 5.873 1.00 0.00 O ATOM 1186 CB TRP A 77 -1.749 -2.431 8.053 1.00 0.00 C ATOM 1187 CG TRP A 77 -0.463 -3.026 8.555 1.00 0.00 C ATOM 1188 CD1 TRP A 77 -0.184 -4.354 8.742 1.00 0.00 C ATOM 1189 CD2 TRP A 77 0.716 -2.311 8.939 1.00 0.00 C ATOM 1190 NE1 TRP A 77 1.099 -4.502 9.215 1.00 0.00 N ATOM 1191 CE2 TRP A 77 1.671 -3.264 9.344 1.00 0.00 C ATOM 1192 CE3 TRP A 77 1.057 -0.956 8.978 1.00 0.00 C ATOM 1193 CZ2 TRP A 77 2.944 -2.903 9.782 1.00 0.00 C ATOM 1194 CZ3 TRP A 77 2.320 -0.600 9.412 1.00 0.00 C ATOM 1195 CH2 TRP A 77 3.250 -1.570 9.809 1.00 0.00 C ATOM 0 H TRP A 77 -0.204 -3.047 5.636 1.00 0.00 H new ATOM 0 HA TRP A 77 -2.981 -3.329 6.540 1.00 0.00 H new ATOM 0 HB2 TRP A 77 -1.709 -1.349 8.178 1.00 0.00 H new ATOM 0 HB3 TRP A 77 -2.570 -2.793 8.672 1.00 0.00 H new ATOM 0 HD1 TRP A 77 -0.870 -5.165 8.547 1.00 0.00 H new ATOM 0 HE1 TRP A 77 1.551 -5.390 9.434 1.00 0.00 H new ATOM 0 HE3 TRP A 77 0.347 -0.201 8.675 1.00 0.00 H new ATOM 0 HZ2 TRP A 77 3.663 -3.649 10.089 1.00 0.00 H new ATOM 0 HZ3 TRP A 77 2.595 0.444 9.446 1.00 0.00 H new ATOM 0 HH2 TRP A 77 4.229 -1.259 10.143 1.00 0.00 H new ATOM 1206 N CYS A 78 -3.361 -1.453 5.028 1.00 0.00 N ATOM 1207 CA CYS A 78 -3.721 -0.301 4.219 1.00 0.00 C ATOM 1208 C CYS A 78 -5.170 0.093 4.477 1.00 0.00 C ATOM 1209 O CYS A 78 -5.873 -0.559 5.248 1.00 0.00 O ATOM 1210 CB CYS A 78 -3.519 -0.606 2.733 1.00 0.00 C ATOM 1211 SG CYS A 78 -2.539 0.647 1.844 1.00 0.00 S ATOM 0 H CYS A 78 -4.013 -2.234 4.956 1.00 0.00 H new ATOM 0 HA CYS A 78 -3.073 0.531 4.497 1.00 0.00 H new ATOM 0 HB2 CYS A 78 -3.027 -1.574 2.635 1.00 0.00 H new ATOM 0 HB3 CYS A 78 -4.495 -0.695 2.255 1.00 0.00 H new ATOM 1216 N TYR A 79 -5.610 1.163 3.830 1.00 0.00 N ATOM 1217 CA TYR A 79 -6.975 1.647 3.989 1.00 0.00 C ATOM 1218 C TYR A 79 -7.889 0.986 2.956 1.00 0.00 C ATOM 1219 O TYR A 79 -7.544 -0.060 2.410 1.00 0.00 O ATOM 1220 CB TYR A 79 -6.999 3.173 3.853 1.00 0.00 C ATOM 1221 CG TYR A 79 -6.310 3.904 4.990 1.00 0.00 C ATOM 1222 CD1 TYR A 79 -5.238 3.338 5.681 1.00 0.00 C ATOM 1223 CD2 TYR A 79 -6.740 5.168 5.379 1.00 0.00 C ATOM 1224 CE1 TYR A 79 -4.622 4.011 6.718 1.00 0.00 C ATOM 1225 CE2 TYR A 79 -6.126 5.845 6.416 1.00 0.00 C ATOM 1226 CZ TYR A 79 -5.069 5.263 7.081 1.00 0.00 C ATOM 1227 OH TYR A 79 -4.457 5.935 8.113 1.00 0.00 O ATOM 0 H TYR A 79 -5.040 1.714 3.188 1.00 0.00 H new ATOM 0 HA TYR A 79 -7.343 1.384 4.981 1.00 0.00 H new ATOM 0 HB2 TYR A 79 -6.522 3.451 2.913 1.00 0.00 H new ATOM 0 HB3 TYR A 79 -8.035 3.506 3.795 1.00 0.00 H new ATOM 0 HD1 TYR A 79 -4.884 2.357 5.400 1.00 0.00 H new ATOM 0 HD2 TYR A 79 -7.568 5.629 4.862 1.00 0.00 H new ATOM 0 HE1 TYR A 79 -3.794 3.558 7.242 1.00 0.00 H new ATOM 0 HE2 TYR A 79 -6.473 6.826 6.704 1.00 0.00 H new ATOM 0 HH TYR A 79 -4.892 6.804 8.241 1.00 0.00 H new ATOM 1237 N THR A 80 -9.050 1.582 2.690 1.00 0.00 N ATOM 1238 CA THR A 80 -9.982 1.017 1.721 1.00 0.00 C ATOM 1239 C THR A 80 -10.703 2.106 0.938 1.00 0.00 C ATOM 1240 O THR A 80 -10.636 3.284 1.282 1.00 0.00 O ATOM 1241 CB THR A 80 -11.001 0.124 2.422 1.00 0.00 C ATOM 1242 OG1 THR A 80 -11.951 0.904 3.125 1.00 0.00 O ATOM 1243 CG2 THR A 80 -10.372 -0.836 3.408 1.00 0.00 C ATOM 0 H THR A 80 -9.364 2.448 3.128 1.00 0.00 H new ATOM 0 HA THR A 80 -9.402 0.420 1.017 1.00 0.00 H new ATOM 0 HB THR A 80 -11.476 -0.454 1.629 1.00 0.00 H new ATOM 0 HG1 THR A 80 -12.754 0.368 3.292 1.00 0.00 H new ATOM 0 HG21 THR A 80 -11.150 -1.442 3.872 1.00 0.00 H new ATOM 0 HG22 THR A 80 -9.669 -1.485 2.886 1.00 0.00 H new ATOM 0 HG23 THR A 80 -9.843 -0.273 4.177 1.00 0.00 H new ATOM 1251 N MET A 81 -11.400 1.694 -0.115 1.00 0.00 N ATOM 1252 CA MET A 81 -12.146 2.624 -0.953 1.00 0.00 C ATOM 1253 C MET A 81 -13.572 2.790 -0.432 1.00 0.00 C ATOM 1254 O MET A 81 -14.537 2.737 -1.195 1.00 0.00 O ATOM 1255 CB MET A 81 -12.164 2.124 -2.402 1.00 0.00 C ATOM 1256 CG MET A 81 -12.737 3.120 -3.400 1.00 0.00 C ATOM 1257 SD MET A 81 -12.015 4.768 -3.248 1.00 0.00 S ATOM 1258 CE MET A 81 -10.290 4.415 -3.573 1.00 0.00 C ATOM 0 H MET A 81 -11.464 0.719 -0.409 1.00 0.00 H new ATOM 0 HA MET A 81 -11.654 3.596 -0.920 1.00 0.00 H new ATOM 0 HB2 MET A 81 -11.146 1.873 -2.700 1.00 0.00 H new ATOM 0 HB3 MET A 81 -12.746 1.204 -2.450 1.00 0.00 H new ATOM 0 HG2 MET A 81 -12.571 2.749 -4.411 1.00 0.00 H new ATOM 0 HG3 MET A 81 -13.816 3.188 -3.258 1.00 0.00 H new ATOM 0 HE1 MET A 81 -9.667 5.166 -3.088 1.00 0.00 H new ATOM 0 HE2 MET A 81 -10.040 3.429 -3.181 1.00 0.00 H new ATOM 0 HE3 MET A 81 -10.111 4.434 -4.648 1.00 0.00 H new ATOM 1268 N ASP A 82 -13.691 2.989 0.878 1.00 0.00 N ATOM 1269 CA ASP A 82 -14.990 3.161 1.514 1.00 0.00 C ATOM 1270 C ASP A 82 -14.886 4.132 2.688 1.00 0.00 C ATOM 1271 O ASP A 82 -13.914 4.099 3.444 1.00 0.00 O ATOM 1272 CB ASP A 82 -15.525 1.812 2.001 1.00 0.00 C ATOM 1273 CG ASP A 82 -17.002 1.864 2.338 1.00 0.00 C ATOM 1274 OD1 ASP A 82 -17.337 2.217 3.487 1.00 0.00 O ATOM 1275 OD2 ASP A 82 -17.825 1.551 1.450 1.00 0.00 O ATOM 0 H ASP A 82 -12.900 3.035 1.520 1.00 0.00 H new ATOM 0 HA ASP A 82 -15.681 3.572 0.778 1.00 0.00 H new ATOM 0 HB2 ASP A 82 -15.357 1.058 1.232 1.00 0.00 H new ATOM 0 HB3 ASP A 82 -14.965 1.499 2.882 1.00 0.00 H new ATOM 1280 N PRO A 83 -15.886 5.014 2.861 1.00 0.00 N ATOM 1281 CA PRO A 83 -15.894 5.992 3.949 1.00 0.00 C ATOM 1282 C PRO A 83 -16.429 5.410 5.255 1.00 0.00 C ATOM 1283 O PRO A 83 -17.233 6.040 5.942 1.00 0.00 O ATOM 1284 CB PRO A 83 -16.831 7.072 3.417 1.00 0.00 C ATOM 1285 CG PRO A 83 -17.813 6.332 2.572 1.00 0.00 C ATOM 1286 CD PRO A 83 -17.085 5.135 2.008 1.00 0.00 C ATOM 0 HA PRO A 83 -14.894 6.348 4.196 1.00 0.00 H new ATOM 0 HB2 PRO A 83 -17.327 7.602 4.230 1.00 0.00 H new ATOM 0 HB3 PRO A 83 -16.288 7.817 2.835 1.00 0.00 H new ATOM 0 HG2 PRO A 83 -18.673 6.018 3.163 1.00 0.00 H new ATOM 0 HG3 PRO A 83 -18.191 6.968 1.771 1.00 0.00 H new ATOM 0 HD2 PRO A 83 -17.700 4.236 2.053 1.00 0.00 H new ATOM 0 HD3 PRO A 83 -16.818 5.286 0.962 1.00 0.00 H new ATOM 1294 N SER A 84 -15.975 4.206 5.594 1.00 0.00 N ATOM 1295 CA SER A 84 -16.404 3.541 6.819 1.00 0.00 C ATOM 1296 C SER A 84 -15.415 2.451 7.219 1.00 0.00 C ATOM 1297 O SER A 84 -15.790 1.455 7.838 1.00 0.00 O ATOM 1298 CB SER A 84 -17.799 2.941 6.638 1.00 0.00 C ATOM 1299 OG SER A 84 -18.301 2.436 7.863 1.00 0.00 O ATOM 0 H SER A 84 -15.309 3.671 5.036 1.00 0.00 H new ATOM 0 HA SER A 84 -16.439 4.285 7.615 1.00 0.00 H new ATOM 0 HB2 SER A 84 -18.477 3.701 6.249 1.00 0.00 H new ATOM 0 HB3 SER A 84 -17.761 2.140 5.900 1.00 0.00 H new ATOM 0 HG SER A 84 -17.624 1.866 8.284 1.00 0.00 H new ATOM 1305 N VAL A 85 -14.152 2.645 6.855 1.00 0.00 N ATOM 1306 CA VAL A 85 -13.108 1.678 7.170 1.00 0.00 C ATOM 1307 C VAL A 85 -11.776 2.370 7.440 1.00 0.00 C ATOM 1308 O VAL A 85 -11.347 2.486 8.589 1.00 0.00 O ATOM 1309 CB VAL A 85 -12.918 0.665 6.029 1.00 0.00 C ATOM 1310 CG1 VAL A 85 -11.997 -0.459 6.471 1.00 0.00 C ATOM 1311 CG2 VAL A 85 -14.259 0.117 5.568 1.00 0.00 C ATOM 0 H VAL A 85 -13.827 3.464 6.341 1.00 0.00 H new ATOM 0 HA VAL A 85 -13.431 1.151 8.068 1.00 0.00 H new ATOM 0 HB VAL A 85 -12.456 1.176 5.184 1.00 0.00 H new ATOM 0 HG11 VAL A 85 -11.871 -1.169 5.654 1.00 0.00 H new ATOM 0 HG12 VAL A 85 -11.026 -0.047 6.746 1.00 0.00 H new ATOM 0 HG13 VAL A 85 -12.432 -0.969 7.331 1.00 0.00 H new ATOM 0 HG21 VAL A 85 -14.102 -0.598 4.760 1.00 0.00 H new ATOM 0 HG22 VAL A 85 -14.755 -0.381 6.402 1.00 0.00 H new ATOM 0 HG23 VAL A 85 -14.883 0.936 5.211 1.00 0.00 H new ATOM 1321 N ARG A 86 -11.120 2.824 6.372 1.00 0.00 N ATOM 1322 CA ARG A 86 -9.832 3.501 6.484 1.00 0.00 C ATOM 1323 C ARG A 86 -8.716 2.528 6.871 1.00 0.00 C ATOM 1324 O ARG A 86 -7.572 2.934 7.062 1.00 0.00 O ATOM 1325 CB ARG A 86 -9.910 4.635 7.510 1.00 0.00 C ATOM 1326 CG ARG A 86 -11.152 5.502 7.366 1.00 0.00 C ATOM 1327 CD ARG A 86 -12.042 5.416 8.596 1.00 0.00 C ATOM 1328 NE ARG A 86 -11.283 5.592 9.833 1.00 0.00 N ATOM 1329 CZ ARG A 86 -10.816 6.763 10.256 1.00 0.00 C ATOM 1330 NH1 ARG A 86 -11.025 7.865 9.544 1.00 0.00 N ATOM 1331 NH2 ARG A 86 -10.135 6.835 11.391 1.00 0.00 N ATOM 0 H ARG A 86 -11.463 2.734 5.416 1.00 0.00 H new ATOM 0 HA ARG A 86 -9.596 3.917 5.505 1.00 0.00 H new ATOM 0 HB2 ARG A 86 -9.889 4.208 8.513 1.00 0.00 H new ATOM 0 HB3 ARG A 86 -9.025 5.264 7.412 1.00 0.00 H new ATOM 0 HG2 ARG A 86 -10.856 6.538 7.203 1.00 0.00 H new ATOM 0 HG3 ARG A 86 -11.715 5.189 6.487 1.00 0.00 H new ATOM 0 HD2 ARG A 86 -12.819 6.178 8.536 1.00 0.00 H new ATOM 0 HD3 ARG A 86 -12.545 4.449 8.613 1.00 0.00 H new ATOM 0 HE ARG A 86 -11.101 4.768 10.406 1.00 0.00 H new ATOM 0 HH11 ARG A 86 -11.546 7.815 8.668 1.00 0.00 H new ATOM 0 HH12 ARG A 86 -10.665 8.761 9.873 1.00 0.00 H new ATOM 0 HH21 ARG A 86 -9.969 5.992 11.940 1.00 0.00 H new ATOM 0 HH22 ARG A 86 -9.777 7.734 11.715 1.00 0.00 H new ATOM 1345 N TRP A 87 -9.050 1.245 6.993 1.00 0.00 N ATOM 1346 CA TRP A 87 -8.061 0.238 7.359 1.00 0.00 C ATOM 1347 C TRP A 87 -8.597 -1.171 7.083 1.00 0.00 C ATOM 1348 O TRP A 87 -9.740 -1.480 7.414 1.00 0.00 O ATOM 1349 CB TRP A 87 -7.674 0.417 8.833 1.00 0.00 C ATOM 1350 CG TRP A 87 -7.275 -0.847 9.523 1.00 0.00 C ATOM 1351 CD1 TRP A 87 -8.100 -1.861 9.899 1.00 0.00 C ATOM 1352 CD2 TRP A 87 -5.956 -1.227 9.921 1.00 0.00 C ATOM 1353 NE1 TRP A 87 -7.377 -2.853 10.510 1.00 0.00 N ATOM 1354 CE2 TRP A 87 -6.056 -2.487 10.533 1.00 0.00 C ATOM 1355 CE3 TRP A 87 -4.697 -0.624 9.816 1.00 0.00 C ATOM 1356 CZ2 TRP A 87 -4.947 -3.156 11.040 1.00 0.00 C ATOM 1357 CZ3 TRP A 87 -3.597 -1.289 10.320 1.00 0.00 C ATOM 1358 CH2 TRP A 87 -3.727 -2.544 10.925 1.00 0.00 C ATOM 0 H TRP A 87 -9.991 0.882 6.845 1.00 0.00 H new ATOM 0 HA TRP A 87 -7.167 0.367 6.749 1.00 0.00 H new ATOM 0 HB2 TRP A 87 -6.850 1.127 8.896 1.00 0.00 H new ATOM 0 HB3 TRP A 87 -8.516 0.858 9.366 1.00 0.00 H new ATOM 0 HD1 TRP A 87 -9.168 -1.882 9.740 1.00 0.00 H new ATOM 0 HE1 TRP A 87 -7.759 -3.721 10.886 1.00 0.00 H new ATOM 0 HE3 TRP A 87 -4.588 0.344 9.349 1.00 0.00 H new ATOM 0 HZ2 TRP A 87 -5.044 -4.124 11.508 1.00 0.00 H new ATOM 0 HZ3 TRP A 87 -2.621 -0.833 10.246 1.00 0.00 H new ATOM 0 HH2 TRP A 87 -2.848 -3.040 11.309 1.00 0.00 H new ATOM 1369 N GLU A 88 -7.769 -2.028 6.485 1.00 0.00 N ATOM 1370 CA GLU A 88 -8.183 -3.398 6.185 1.00 0.00 C ATOM 1371 C GLU A 88 -6.986 -4.312 5.956 1.00 0.00 C ATOM 1372 O GLU A 88 -5.898 -3.863 5.595 1.00 0.00 O ATOM 1373 CB GLU A 88 -9.091 -3.437 4.959 1.00 0.00 C ATOM 1374 CG GLU A 88 -10.575 -3.394 5.287 1.00 0.00 C ATOM 1375 CD GLU A 88 -11.004 -4.437 6.307 1.00 0.00 C ATOM 1376 OE1 GLU A 88 -10.134 -5.172 6.815 1.00 0.00 O ATOM 1377 OE2 GLU A 88 -12.217 -4.516 6.595 1.00 0.00 O ATOM 0 H GLU A 88 -6.816 -1.800 6.201 1.00 0.00 H new ATOM 0 HA GLU A 88 -8.733 -3.759 7.054 1.00 0.00 H new ATOM 0 HB2 GLU A 88 -8.848 -2.594 4.312 1.00 0.00 H new ATOM 0 HB3 GLU A 88 -8.881 -4.344 4.393 1.00 0.00 H new ATOM 0 HG2 GLU A 88 -10.826 -2.403 5.665 1.00 0.00 H new ATOM 0 HG3 GLU A 88 -11.146 -3.539 4.370 1.00 0.00 H new ATOM 1384 N TYR A 89 -7.212 -5.600 6.170 1.00 0.00 N ATOM 1385 CA TYR A 89 -6.171 -6.614 5.991 1.00 0.00 C ATOM 1386 C TYR A 89 -6.180 -7.189 4.574 1.00 0.00 C ATOM 1387 O TYR A 89 -7.058 -7.983 4.240 1.00 0.00 O ATOM 1388 CB TYR A 89 -6.357 -7.746 7.001 1.00 0.00 C ATOM 1389 CG TYR A 89 -5.961 -7.365 8.404 1.00 0.00 C ATOM 1390 CD1 TYR A 89 -6.530 -6.267 9.026 1.00 0.00 C ATOM 1391 CD2 TYR A 89 -5.016 -8.103 9.107 1.00 0.00 C ATOM 1392 CE1 TYR A 89 -6.173 -5.910 10.308 1.00 0.00 C ATOM 1393 CE2 TYR A 89 -4.651 -7.752 10.392 1.00 0.00 C ATOM 1394 CZ TYR A 89 -5.233 -6.654 10.988 1.00 0.00 C ATOM 1395 OH TYR A 89 -4.874 -6.300 12.269 1.00 0.00 O ATOM 0 H TYR A 89 -8.112 -5.974 6.470 1.00 0.00 H new ATOM 0 HA TYR A 89 -5.209 -6.128 6.156 1.00 0.00 H new ATOM 0 HB2 TYR A 89 -7.401 -8.058 6.998 1.00 0.00 H new ATOM 0 HB3 TYR A 89 -5.766 -8.606 6.685 1.00 0.00 H new ATOM 0 HD1 TYR A 89 -7.266 -5.680 8.497 1.00 0.00 H new ATOM 0 HD2 TYR A 89 -4.560 -8.964 8.641 1.00 0.00 H new ATOM 0 HE1 TYR A 89 -6.628 -5.051 10.778 1.00 0.00 H new ATOM 0 HE2 TYR A 89 -3.915 -8.334 10.926 1.00 0.00 H new ATOM 0 HH TYR A 89 -4.201 -6.928 12.606 1.00 0.00 H new ATOM 1405 N CYS A 90 -5.193 -6.791 3.758 1.00 0.00 N ATOM 1406 CA CYS A 90 -5.066 -7.262 2.364 1.00 0.00 C ATOM 1407 C CYS A 90 -6.121 -8.310 2.010 1.00 0.00 C ATOM 1408 O CYS A 90 -7.117 -7.994 1.370 1.00 0.00 O ATOM 1409 CB CYS A 90 -3.664 -7.819 2.111 1.00 0.00 C ATOM 1410 SG CYS A 90 -2.729 -6.899 0.847 1.00 0.00 S ATOM 0 H CYS A 90 -4.462 -6.137 4.040 1.00 0.00 H new ATOM 0 HA CYS A 90 -5.232 -6.399 1.719 1.00 0.00 H new ATOM 0 HB2 CYS A 90 -3.103 -7.807 3.046 1.00 0.00 H new ATOM 0 HB3 CYS A 90 -3.747 -8.861 1.803 1.00 0.00 H new ATOM 1415 N ASN A 91 -5.908 -9.550 2.449 1.00 0.00 N ATOM 1416 CA ASN A 91 -6.867 -10.636 2.203 1.00 0.00 C ATOM 1417 C ASN A 91 -6.227 -12.025 2.297 1.00 0.00 C ATOM 1418 O ASN A 91 -6.766 -12.998 1.768 1.00 0.00 O ATOM 1419 CB ASN A 91 -7.581 -10.484 0.852 1.00 0.00 C ATOM 1420 CG ASN A 91 -6.669 -10.032 -0.284 1.00 0.00 C ATOM 1421 OD1 ASN A 91 -5.367 -10.269 -0.155 1.00 0.00 O flip ATOM 1422 ND2 ASN A 91 -7.140 -9.470 -1.274 1.00 0.00 N flip ATOM 0 H ASN A 91 -5.082 -9.831 2.977 1.00 0.00 H new ATOM 0 HA ASN A 91 -7.607 -10.552 2.999 1.00 0.00 H new ATOM 0 HB2 ASN A 91 -8.034 -11.438 0.583 1.00 0.00 H new ATOM 0 HB3 ASN A 91 -8.393 -9.765 0.961 1.00 0.00 H new ATOM 0 HD21 ASN A 91 -8.145 -9.305 -1.337 1.00 0.00 H new ATOM 0 HD22 ASN A 91 -6.525 -9.169 -2.030 1.00 0.00 H new ATOM 1429 N LEU A 92 -5.086 -12.122 2.973 1.00 0.00 N ATOM 1430 CA LEU A 92 -4.394 -13.387 3.135 1.00 0.00 C ATOM 1431 C LEU A 92 -5.043 -14.236 4.227 1.00 0.00 C ATOM 1432 O LEU A 92 -5.643 -13.721 5.171 1.00 0.00 O ATOM 1433 CB LEU A 92 -2.918 -13.157 3.463 1.00 0.00 C ATOM 1434 CG LEU A 92 -2.106 -12.481 2.357 1.00 0.00 C ATOM 1435 CD1 LEU A 92 -2.117 -10.970 2.530 1.00 0.00 C ATOM 1436 CD2 LEU A 92 -0.678 -13.007 2.346 1.00 0.00 C ATOM 0 H LEU A 92 -4.622 -11.331 3.419 1.00 0.00 H new ATOM 0 HA LEU A 92 -4.467 -13.926 2.190 1.00 0.00 H new ATOM 0 HB2 LEU A 92 -2.853 -12.548 4.365 1.00 0.00 H new ATOM 0 HB3 LEU A 92 -2.459 -14.118 3.694 1.00 0.00 H new ATOM 0 HG LEU A 92 -2.568 -12.719 1.399 1.00 0.00 H new ATOM 0 HD11 LEU A 92 -1.534 -10.508 1.733 1.00 0.00 H new ATOM 0 HD12 LEU A 92 -3.144 -10.606 2.486 1.00 0.00 H new ATOM 0 HD13 LEU A 92 -1.682 -10.711 3.495 1.00 0.00 H new ATOM 0 HD21 LEU A 92 -0.115 -12.515 1.553 1.00 0.00 H new ATOM 0 HD22 LEU A 92 -0.207 -12.801 3.307 1.00 0.00 H new ATOM 0 HD23 LEU A 92 -0.688 -14.083 2.170 1.00 0.00 H new ATOM 1448 N THR A 93 -4.899 -15.541 4.076 1.00 0.00 N ATOM 1449 CA THR A 93 -5.434 -16.522 5.010 1.00 0.00 C ATOM 1450 C THR A 93 -4.477 -17.693 5.111 1.00 0.00 C ATOM 1451 O THR A 93 -3.838 -18.054 4.129 1.00 0.00 O ATOM 1452 CB THR A 93 -6.800 -17.032 4.544 1.00 0.00 C ATOM 1453 OG1 THR A 93 -7.154 -16.470 3.296 1.00 0.00 O ATOM 1454 CG2 THR A 93 -7.908 -16.717 5.509 1.00 0.00 C ATOM 0 H THR A 93 -4.400 -15.957 3.290 1.00 0.00 H new ATOM 0 HA THR A 93 -5.552 -16.044 5.982 1.00 0.00 H new ATOM 0 HB THR A 93 -6.690 -18.114 4.471 1.00 0.00 H new ATOM 0 HG1 THR A 93 -6.355 -16.395 2.733 1.00 0.00 H new ATOM 0 HG21 THR A 93 -8.850 -17.105 5.121 1.00 0.00 H new ATOM 0 HG22 THR A 93 -7.694 -17.180 6.472 1.00 0.00 H new ATOM 0 HG23 THR A 93 -7.985 -15.637 5.635 1.00 0.00 H new ATOM 1462 N ARG A 94 -4.384 -18.301 6.277 1.00 0.00 N ATOM 1463 CA ARG A 94 -3.492 -19.432 6.441 1.00 0.00 C ATOM 1464 C ARG A 94 -3.916 -20.581 5.528 1.00 0.00 C ATOM 1465 O ARG A 94 -4.958 -21.203 5.734 1.00 0.00 O ATOM 1466 CB ARG A 94 -3.479 -19.866 7.901 1.00 0.00 C ATOM 1467 CG ARG A 94 -2.266 -19.349 8.660 1.00 0.00 C ATOM 1468 CD ARG A 94 -2.629 -18.208 9.599 1.00 0.00 C ATOM 1469 NE ARG A 94 -3.279 -18.689 10.816 1.00 0.00 N ATOM 1470 CZ ARG A 94 -2.646 -19.340 11.789 1.00 0.00 C ATOM 1471 NH1 ARG A 94 -1.346 -19.588 11.693 1.00 0.00 N ATOM 1472 NH2 ARG A 94 -3.313 -19.741 12.862 1.00 0.00 N ATOM 0 H ARG A 94 -4.906 -18.037 7.113 1.00 0.00 H new ATOM 0 HA ARG A 94 -2.481 -19.138 6.158 1.00 0.00 H new ATOM 0 HB2 ARG A 94 -4.386 -19.510 8.389 1.00 0.00 H new ATOM 0 HB3 ARG A 94 -3.496 -20.955 7.952 1.00 0.00 H new ATOM 0 HG2 ARG A 94 -1.822 -20.163 9.233 1.00 0.00 H new ATOM 0 HG3 ARG A 94 -1.511 -19.009 7.951 1.00 0.00 H new ATOM 0 HD2 ARG A 94 -1.728 -17.655 9.863 1.00 0.00 H new ATOM 0 HD3 ARG A 94 -3.291 -17.512 9.085 1.00 0.00 H new ATOM 0 HE ARG A 94 -4.278 -18.515 10.926 1.00 0.00 H new ATOM 0 HH11 ARG A 94 -0.827 -19.279 10.871 1.00 0.00 H new ATOM 0 HH12 ARG A 94 -0.865 -20.087 12.441 1.00 0.00 H new ATOM 0 HH21 ARG A 94 -4.312 -19.551 12.942 1.00 0.00 H new ATOM 0 HH22 ARG A 94 -2.827 -20.240 13.607 1.00 0.00 H new ATOM 1486 N CYS A 95 -3.092 -20.848 4.514 1.00 0.00 N ATOM 1487 CA CYS A 95 -3.372 -21.917 3.556 1.00 0.00 C ATOM 1488 C CYS A 95 -2.726 -23.229 4.000 1.00 0.00 C ATOM 1489 O CYS A 95 -1.502 -23.319 4.108 1.00 0.00 O ATOM 1490 CB CYS A 95 -2.900 -21.549 2.135 1.00 0.00 C ATOM 1491 SG CYS A 95 -1.513 -20.367 2.054 1.00 0.00 S ATOM 0 H CYS A 95 -2.226 -20.339 4.335 1.00 0.00 H new ATOM 0 HA CYS A 95 -4.454 -22.048 3.528 1.00 0.00 H new ATOM 0 HB2 CYS A 95 -2.607 -22.464 1.620 1.00 0.00 H new ATOM 0 HB3 CYS A 95 -3.744 -21.131 1.587 1.00 0.00 H new