USER MOD reduce.3.24.130724 H: found=0, std=0, add=353, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 345 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 44 CYS SG : rot 149:sc= -0.361 USER MOD Set 1.2: A 47 CYS SG : rot -53:sc= -1.11! USER MOD Set 1.3: A 65 CYS SG : rot -135:sc= 0.0497 USER MOD Set 1.4: A 68 HIS : no HD1:sc= -2.69 K(o=-4.1,f=-4.9!) USER MOD Set 2.1: A 18 CYS SG : rot 167:sc= -0.117 USER MOD Set 2.2: A 21 CYS SG : rot 114:sc= 1.07 USER MOD Set 2.3: A 38 HIS : no HD1:sc= -5.29! C(o=-5.4!,f=-6.8!) USER MOD Set 2.4: A 41 CYS SG : rot -139:sc= -1.04 USER MOD Single : A 17 LYS NZ :NH3+ 176:sc= -0.0593 (180deg=-0.0833) USER MOD Single : A 22 ASN : amide:sc= -1.07 K(o=-1.1,f=-3.7!) USER MOD Single : A 28 ASN : amide:sc= -0.0449 K(o=-0.045,f=-1.4!) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 33 MET CE :methyl -132:sc= -2.89 (180deg=-5.44!) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0.0542 USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 69 TYR OH : rot 180:sc= 0 USER MOD Single : A 70 HIS : no HD1:sc= -0.0399 X(o=-0.04,f=0.00075) USER MOD ----------------------------------------------------------------- ATOM 197 N PRO A 16 -11.149 -5.598 -9.139 1.00 0.00 N ATOM 198 CA PRO A 16 -9.882 -5.090 -9.675 1.00 0.00 C ATOM 199 C PRO A 16 -9.573 -5.648 -11.060 1.00 0.00 C ATOM 200 O PRO A 16 -10.286 -6.516 -11.564 1.00 0.00 O ATOM 201 CB PRO A 16 -8.846 -5.576 -8.658 1.00 0.00 C ATOM 202 CG PRO A 16 -9.464 -6.780 -8.035 1.00 0.00 C ATOM 203 CD PRO A 16 -10.944 -6.520 -8.009 1.00 0.00 C ATOM 0 HA PRO A 16 -9.898 -4.008 -9.803 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -7.901 -5.822 -9.142 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -8.633 -4.810 -7.913 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -9.236 -7.677 -8.610 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -9.078 -6.940 -7.028 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -11.516 -7.440 -8.132 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -11.257 -6.074 -7.065 1.00 0.00 H new ATOM 211 N LYS A 17 -8.506 -5.145 -11.671 1.00 0.00 N ATOM 212 CA LYS A 17 -8.100 -5.594 -12.997 1.00 0.00 C ATOM 213 C LYS A 17 -6.585 -5.517 -13.158 1.00 0.00 C ATOM 214 O LYS A 17 -5.929 -4.665 -12.558 1.00 0.00 O ATOM 215 CB LYS A 17 -8.782 -4.748 -14.075 1.00 0.00 C ATOM 216 CG LYS A 17 -10.264 -4.528 -13.829 1.00 0.00 C ATOM 217 CD LYS A 17 -10.858 -3.553 -14.832 1.00 0.00 C ATOM 218 CE LYS A 17 -11.419 -4.276 -16.047 1.00 0.00 C ATOM 219 NZ LYS A 17 -12.835 -4.689 -15.842 1.00 0.00 N ATOM 0 H LYS A 17 -7.906 -4.425 -11.268 1.00 0.00 H new ATOM 0 HA LYS A 17 -8.407 -6.634 -13.111 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -8.285 -3.780 -14.134 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -8.651 -5.233 -15.042 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -10.789 -5.481 -13.892 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -10.413 -4.148 -12.818 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -11.649 -2.975 -14.354 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -10.093 -2.845 -15.150 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -11.353 -3.625 -16.919 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -10.811 -5.156 -16.259 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -13.202 -5.118 -16.716 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -12.886 -5.382 -15.068 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -13.408 -3.856 -15.598 1.00 0.00 H new ATOM 233 N CYS A 18 -6.035 -6.412 -13.971 1.00 0.00 N ATOM 234 CA CYS A 18 -4.598 -6.446 -14.212 1.00 0.00 C ATOM 235 C CYS A 18 -4.070 -5.055 -14.551 1.00 0.00 C ATOM 236 O CYS A 18 -4.688 -4.314 -15.315 1.00 0.00 O ATOM 237 CB CYS A 18 -4.273 -7.418 -15.349 1.00 0.00 C ATOM 238 SG CYS A 18 -2.731 -7.032 -16.238 1.00 0.00 S ATOM 0 H CYS A 18 -6.564 -7.124 -14.475 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.110 -6.788 -13.299 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.202 -8.427 -14.942 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.099 -7.419 -16.060 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.394 -8.044 -16.981 1.00 0.00 H new ATOM 243 N GLY A 19 -2.923 -4.707 -13.977 1.00 0.00 N ATOM 244 CA GLY A 19 -2.331 -3.406 -14.230 1.00 0.00 C ATOM 245 C GLY A 19 -1.580 -3.357 -15.546 1.00 0.00 C ATOM 246 O GLY A 19 -0.543 -2.704 -15.653 1.00 0.00 O ATOM 0 H GLY A 19 -2.393 -5.303 -13.341 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.115 -2.648 -14.234 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -1.650 -3.156 -13.417 1.00 0.00 H new ATOM 250 N GLY A 20 -2.104 -4.051 -16.551 1.00 0.00 N ATOM 251 CA GLY A 20 -1.462 -4.072 -17.853 1.00 0.00 C ATOM 252 C GLY A 20 -2.462 -4.111 -18.992 1.00 0.00 C ATOM 253 O GLY A 20 -2.319 -3.387 -19.977 1.00 0.00 O ATOM 0 H GLY A 20 -2.962 -4.599 -16.487 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -0.831 -3.189 -17.958 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -0.808 -4.941 -17.918 1.00 0.00 H new ATOM 257 N CYS A 21 -3.476 -4.960 -18.858 1.00 0.00 N ATOM 258 CA CYS A 21 -4.502 -5.093 -19.885 1.00 0.00 C ATOM 259 C CYS A 21 -5.807 -4.441 -19.437 1.00 0.00 C ATOM 260 O CYS A 21 -6.659 -4.104 -20.258 1.00 0.00 O ATOM 261 CB CYS A 21 -4.741 -6.569 -20.208 1.00 0.00 C ATOM 262 SG CYS A 21 -3.233 -7.590 -20.182 1.00 0.00 S ATOM 0 H CYS A 21 -3.609 -5.566 -18.048 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.151 -4.584 -20.783 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.455 -6.976 -19.491 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -5.201 -6.644 -21.193 1.00 0.00 H new ATOM 0 HG CYS A 21 -3.303 -8.443 -19.204 1.00 0.00 H new ATOM 267 N ASN A 22 -5.956 -4.266 -18.128 1.00 0.00 N ATOM 268 CA ASN A 22 -7.157 -3.655 -17.570 1.00 0.00 C ATOM 269 C ASN A 22 -8.333 -4.626 -17.617 1.00 0.00 C ATOM 270 O ASN A 22 -9.474 -4.223 -17.844 1.00 0.00 O ATOM 271 CB ASN A 22 -7.506 -2.376 -18.334 1.00 0.00 C ATOM 272 CG ASN A 22 -8.287 -1.391 -17.486 1.00 0.00 C ATOM 273 OD1 ASN A 22 -8.618 -1.673 -16.334 1.00 0.00 O ATOM 274 ND2 ASN A 22 -8.586 -0.229 -18.054 1.00 0.00 N ATOM 0 H ASN A 22 -5.260 -4.539 -17.434 1.00 0.00 H new ATOM 0 HA ASN A 22 -6.957 -3.405 -16.528 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -6.588 -1.903 -18.683 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -8.089 -2.632 -19.219 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -9.111 0.473 -17.533 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -8.291 -0.039 -19.012 1.00 0.00 H new ATOM 281 N ARG A 23 -8.047 -5.905 -17.400 1.00 0.00 N ATOM 282 CA ARG A 23 -9.080 -6.933 -17.418 1.00 0.00 C ATOM 283 C ARG A 23 -9.344 -7.464 -16.012 1.00 0.00 C ATOM 284 O ARG A 23 -8.466 -7.470 -15.149 1.00 0.00 O ATOM 285 CB ARG A 23 -8.670 -8.083 -18.340 1.00 0.00 C ATOM 286 CG ARG A 23 -8.617 -7.696 -19.809 1.00 0.00 C ATOM 287 CD ARG A 23 -8.467 -8.918 -20.701 1.00 0.00 C ATOM 288 NE ARG A 23 -8.951 -8.668 -22.057 1.00 0.00 N ATOM 289 CZ ARG A 23 -9.337 -9.630 -22.888 1.00 0.00 C ATOM 290 NH1 ARG A 23 -9.298 -10.898 -22.504 1.00 0.00 N ATOM 291 NH2 ARG A 23 -9.765 -9.323 -24.106 1.00 0.00 N ATOM 0 H ARG A 23 -7.108 -6.254 -17.210 1.00 0.00 H new ATOM 0 HA ARG A 23 -9.998 -6.483 -17.796 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -7.691 -8.451 -18.034 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -9.373 -8.906 -18.215 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -9.526 -7.157 -20.078 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -7.782 -7.016 -19.978 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -7.418 -9.213 -20.739 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -9.017 -9.753 -20.268 1.00 0.00 H new ATOM 0 HE ARG A 23 -8.995 -7.703 -22.383 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -8.971 -11.138 -21.568 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -9.595 -11.634 -23.144 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -9.798 -8.348 -24.404 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -10.061 -10.062 -24.744 1.00 0.00 H new ATOM 305 N PRO A 24 -10.583 -7.920 -15.774 1.00 0.00 N ATOM 306 CA PRO A 24 -10.991 -8.461 -14.474 1.00 0.00 C ATOM 307 C PRO A 24 -10.333 -9.803 -14.172 1.00 0.00 C ATOM 308 O PRO A 24 -10.688 -10.826 -14.758 1.00 0.00 O ATOM 309 CB PRO A 24 -12.505 -8.629 -14.619 1.00 0.00 C ATOM 310 CG PRO A 24 -12.731 -8.784 -16.084 1.00 0.00 C ATOM 311 CD PRO A 24 -11.680 -7.943 -16.755 1.00 0.00 C ATOM 0 HA PRO A 24 -10.697 -7.809 -13.651 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -12.861 -9.500 -14.069 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -13.039 -7.764 -14.226 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -12.646 -9.828 -16.384 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -13.732 -8.453 -16.362 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -11.362 -8.378 -17.703 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -12.046 -6.940 -16.972 1.00 0.00 H new ATOM 319 N VAL A 25 -9.372 -9.793 -13.254 1.00 0.00 N ATOM 320 CA VAL A 25 -8.665 -11.010 -12.873 1.00 0.00 C ATOM 321 C VAL A 25 -9.383 -11.730 -11.737 1.00 0.00 C ATOM 322 O VAL A 25 -9.744 -11.119 -10.730 1.00 0.00 O ATOM 323 CB VAL A 25 -7.218 -10.707 -12.441 1.00 0.00 C ATOM 324 CG1 VAL A 25 -6.336 -10.470 -13.657 1.00 0.00 C ATOM 325 CG2 VAL A 25 -7.182 -9.509 -11.504 1.00 0.00 C ATOM 0 H VAL A 25 -9.065 -8.955 -12.760 1.00 0.00 H new ATOM 0 HA VAL A 25 -8.646 -11.653 -13.753 1.00 0.00 H new ATOM 0 HB VAL A 25 -6.829 -11.572 -11.903 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -5.318 -10.257 -13.332 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -6.338 -11.360 -14.287 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -6.720 -9.623 -14.225 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -6.152 -9.309 -11.209 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -7.589 -8.636 -12.014 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -7.779 -9.723 -10.617 1.00 0.00 H new ATOM 335 N LEU A 26 -9.587 -13.032 -11.905 1.00 0.00 N ATOM 336 CA LEU A 26 -10.263 -13.837 -10.893 1.00 0.00 C ATOM 337 C LEU A 26 -9.483 -15.117 -10.606 1.00 0.00 C ATOM 338 O LEU A 26 -9.264 -15.475 -9.449 1.00 0.00 O ATOM 339 CB LEU A 26 -11.681 -14.182 -11.350 1.00 0.00 C ATOM 340 CG LEU A 26 -12.517 -13.017 -11.881 1.00 0.00 C ATOM 341 CD1 LEU A 26 -13.884 -13.504 -12.336 1.00 0.00 C ATOM 342 CD2 LEU A 26 -12.660 -11.935 -10.820 1.00 0.00 C ATOM 0 H LEU A 26 -9.294 -13.553 -12.732 1.00 0.00 H new ATOM 0 HA LEU A 26 -10.317 -13.252 -9.975 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -11.615 -14.941 -12.130 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -12.212 -14.632 -10.511 1.00 0.00 H new ATOM 0 HG LEU A 26 -12.002 -12.589 -12.741 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -14.464 -12.661 -12.711 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -13.762 -14.242 -13.129 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -14.407 -13.959 -11.495 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -13.258 -11.114 -11.216 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -13.152 -12.351 -9.940 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -11.673 -11.564 -10.543 1.00 0.00 H new ATOM 354 N GLU A 27 -9.066 -15.800 -11.667 1.00 0.00 N ATOM 355 CA GLU A 27 -8.310 -17.039 -11.529 1.00 0.00 C ATOM 356 C GLU A 27 -6.841 -16.822 -11.880 1.00 0.00 C ATOM 357 O GLU A 27 -6.516 -16.063 -12.793 1.00 0.00 O ATOM 358 CB GLU A 27 -8.904 -18.128 -12.423 1.00 0.00 C ATOM 359 CG GLU A 27 -9.020 -17.721 -13.883 1.00 0.00 C ATOM 360 CD GLU A 27 -7.696 -17.803 -14.618 1.00 0.00 C ATOM 361 OE1 GLU A 27 -6.835 -18.605 -14.200 1.00 0.00 O ATOM 362 OE2 GLU A 27 -7.522 -17.066 -15.611 1.00 0.00 O ATOM 0 H GLU A 27 -9.239 -15.516 -12.631 1.00 0.00 H new ATOM 0 HA GLU A 27 -8.374 -17.359 -10.489 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -8.285 -19.022 -12.352 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -9.893 -18.394 -12.049 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -9.747 -18.364 -14.379 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -9.402 -16.702 -13.943 1.00 0.00 H new ATOM 369 N ASN A 28 -5.957 -17.493 -11.149 1.00 0.00 N ATOM 370 CA ASN A 28 -4.523 -17.374 -11.382 1.00 0.00 C ATOM 371 C ASN A 28 -4.111 -15.909 -11.500 1.00 0.00 C ATOM 372 O ASN A 28 -3.443 -15.517 -12.457 1.00 0.00 O ATOM 373 CB ASN A 28 -4.127 -18.130 -12.651 1.00 0.00 C ATOM 374 CG ASN A 28 -4.137 -19.634 -12.455 1.00 0.00 C ATOM 375 OD1 ASN A 28 -3.986 -20.126 -11.337 1.00 0.00 O ATOM 376 ND2 ASN A 28 -4.314 -20.372 -13.545 1.00 0.00 N ATOM 0 H ASN A 28 -6.209 -18.125 -10.390 1.00 0.00 H new ATOM 0 HA ASN A 28 -4.004 -17.812 -10.529 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -4.813 -17.867 -13.456 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -3.132 -17.814 -12.963 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -4.329 -21.389 -13.475 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -4.435 -19.921 -14.452 1.00 0.00 H new ATOM 383 N TYR A 29 -4.514 -15.107 -10.521 1.00 0.00 N ATOM 384 CA TYR A 29 -4.188 -13.686 -10.515 1.00 0.00 C ATOM 385 C TYR A 29 -3.213 -13.354 -9.390 1.00 0.00 C ATOM 386 O TYR A 29 -3.179 -14.033 -8.362 1.00 0.00 O ATOM 387 CB TYR A 29 -5.461 -12.850 -10.364 1.00 0.00 C ATOM 388 CG TYR A 29 -6.017 -12.842 -8.958 1.00 0.00 C ATOM 389 CD1 TYR A 29 -6.898 -13.828 -8.533 1.00 0.00 C ATOM 390 CD2 TYR A 29 -5.661 -11.847 -8.056 1.00 0.00 C ATOM 391 CE1 TYR A 29 -7.409 -13.824 -7.249 1.00 0.00 C ATOM 392 CE2 TYR A 29 -6.166 -11.836 -6.770 1.00 0.00 C ATOM 393 CZ TYR A 29 -7.040 -12.826 -6.371 1.00 0.00 C ATOM 394 OH TYR A 29 -7.546 -12.818 -5.092 1.00 0.00 O ATOM 0 H TYR A 29 -5.067 -15.417 -9.722 1.00 0.00 H new ATOM 0 HA TYR A 29 -3.712 -13.445 -11.466 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -5.250 -11.825 -10.668 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -6.221 -13.235 -11.044 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -7.189 -14.611 -9.218 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -4.978 -11.069 -8.365 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -8.094 -14.598 -6.935 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -5.878 -11.056 -6.081 1.00 0.00 H new ATOM 0 HH TYR A 29 -7.186 -12.049 -4.602 1.00 0.00 H new ATOM 404 N LEU A 30 -2.422 -12.306 -9.591 1.00 0.00 N ATOM 405 CA LEU A 30 -1.446 -11.882 -8.593 1.00 0.00 C ATOM 406 C LEU A 30 -1.914 -10.621 -7.875 1.00 0.00 C ATOM 407 O LEU A 30 -2.875 -9.977 -8.293 1.00 0.00 O ATOM 408 CB LEU A 30 -0.088 -11.633 -9.254 1.00 0.00 C ATOM 409 CG LEU A 30 0.304 -12.604 -10.368 1.00 0.00 C ATOM 410 CD1 LEU A 30 -0.331 -12.189 -11.686 1.00 0.00 C ATOM 411 CD2 LEU A 30 1.818 -12.676 -10.503 1.00 0.00 C ATOM 0 H LEU A 30 -2.437 -11.734 -10.436 1.00 0.00 H new ATOM 0 HA LEU A 30 -1.345 -12.680 -7.857 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -0.085 -10.622 -9.662 1.00 0.00 H new ATOM 0 HB3 LEU A 30 0.681 -11.667 -8.482 1.00 0.00 H new ATOM 0 HG LEU A 30 -0.066 -13.596 -10.107 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -0.041 -12.892 -12.467 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -1.416 -12.189 -11.583 1.00 0.00 H new ATOM 0 HD13 LEU A 30 0.008 -11.188 -11.954 1.00 0.00 H new ATOM 0 HD21 LEU A 30 2.080 -13.372 -11.300 1.00 0.00 H new ATOM 0 HD22 LEU A 30 2.209 -11.687 -10.741 1.00 0.00 H new ATOM 0 HD23 LEU A 30 2.251 -13.021 -9.564 1.00 0.00 H new ATOM 423 N SER A 31 -1.226 -10.273 -6.792 1.00 0.00 N ATOM 424 CA SER A 31 -1.572 -9.090 -6.014 1.00 0.00 C ATOM 425 C SER A 31 -0.324 -8.285 -5.665 1.00 0.00 C ATOM 426 O SER A 31 0.385 -8.600 -4.709 1.00 0.00 O ATOM 427 CB SER A 31 -2.307 -9.492 -4.734 1.00 0.00 C ATOM 428 OG SER A 31 -3.708 -9.539 -4.944 1.00 0.00 O ATOM 0 H SER A 31 -0.426 -10.794 -6.434 1.00 0.00 H new ATOM 0 HA SER A 31 -2.228 -8.466 -6.621 1.00 0.00 H new ATOM 0 HB2 SER A 31 -1.953 -10.467 -4.399 1.00 0.00 H new ATOM 0 HB3 SER A 31 -2.079 -8.780 -3.941 1.00 0.00 H new ATOM 0 HG SER A 31 -4.155 -9.800 -4.112 1.00 0.00 H new ATOM 434 N ALA A 32 -0.061 -7.243 -6.447 1.00 0.00 N ATOM 435 CA ALA A 32 1.100 -6.391 -6.221 1.00 0.00 C ATOM 436 C ALA A 32 0.708 -4.917 -6.225 1.00 0.00 C ATOM 437 O ALA A 32 -0.329 -4.543 -6.771 1.00 0.00 O ATOM 438 CB ALA A 32 2.164 -6.659 -7.275 1.00 0.00 C ATOM 0 H ALA A 32 -0.637 -6.969 -7.243 1.00 0.00 H new ATOM 0 HA ALA A 32 1.509 -6.629 -5.239 1.00 0.00 H new ATOM 0 HB1 ALA A 32 3.025 -6.016 -7.094 1.00 0.00 H new ATOM 0 HB2 ALA A 32 2.473 -7.703 -7.223 1.00 0.00 H new ATOM 0 HB3 ALA A 32 1.757 -6.450 -8.264 1.00 0.00 H new ATOM 444 N MET A 33 1.544 -4.086 -5.611 1.00 0.00 N ATOM 445 CA MET A 33 1.284 -2.653 -5.544 1.00 0.00 C ATOM 446 C MET A 33 -0.168 -2.381 -5.164 1.00 0.00 C ATOM 447 O MET A 33 -0.852 -1.588 -5.813 1.00 0.00 O ATOM 448 CB MET A 33 1.604 -1.992 -6.886 1.00 0.00 C ATOM 449 CG MET A 33 3.025 -2.243 -7.364 1.00 0.00 C ATOM 450 SD MET A 33 3.328 -1.591 -9.018 1.00 0.00 S ATOM 451 CE MET A 33 4.908 -2.345 -9.394 1.00 0.00 C ATOM 0 H MET A 33 2.407 -4.380 -5.153 1.00 0.00 H new ATOM 0 HA MET A 33 1.928 -2.228 -4.774 1.00 0.00 H new ATOM 0 HB2 MET A 33 0.906 -2.360 -7.638 1.00 0.00 H new ATOM 0 HB3 MET A 33 1.443 -0.917 -6.800 1.00 0.00 H new ATOM 0 HG2 MET A 33 3.725 -1.787 -6.664 1.00 0.00 H new ATOM 0 HG3 MET A 33 3.222 -3.315 -7.359 1.00 0.00 H new ATOM 0 HE1 MET A 33 5.589 -1.588 -9.782 1.00 0.00 H new ATOM 0 HE2 MET A 33 5.328 -2.781 -8.488 1.00 0.00 H new ATOM 0 HE3 MET A 33 4.770 -3.126 -10.142 1.00 0.00 H new ATOM 461 N ASP A 34 -0.632 -3.042 -4.109 1.00 0.00 N ATOM 462 CA ASP A 34 -2.003 -2.871 -3.642 1.00 0.00 C ATOM 463 C ASP A 34 -2.994 -3.054 -4.787 1.00 0.00 C ATOM 464 O ASP A 34 -4.082 -2.477 -4.780 1.00 0.00 O ATOM 465 CB ASP A 34 -2.181 -1.488 -3.014 1.00 0.00 C ATOM 466 CG ASP A 34 -3.264 -1.469 -1.953 1.00 0.00 C ATOM 467 OD1 ASP A 34 -3.019 -1.992 -0.846 1.00 0.00 O ATOM 468 OD2 ASP A 34 -4.357 -0.932 -2.230 1.00 0.00 O ATOM 0 H ASP A 34 -0.079 -3.701 -3.561 1.00 0.00 H new ATOM 0 HA ASP A 34 -2.202 -3.633 -2.888 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -1.237 -1.169 -2.572 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -2.427 -0.767 -3.794 1.00 0.00 H new ATOM 473 N THR A 35 -2.611 -3.860 -5.772 1.00 0.00 N ATOM 474 CA THR A 35 -3.464 -4.118 -6.925 1.00 0.00 C ATOM 475 C THR A 35 -3.279 -5.541 -7.439 1.00 0.00 C ATOM 476 O THR A 35 -2.497 -6.315 -6.886 1.00 0.00 O ATOM 477 CB THR A 35 -3.174 -3.129 -8.071 1.00 0.00 C ATOM 478 OG1 THR A 35 -4.269 -3.114 -8.993 1.00 0.00 O ATOM 479 CG2 THR A 35 -1.895 -3.507 -8.801 1.00 0.00 C ATOM 0 H THR A 35 -1.714 -4.346 -5.794 1.00 0.00 H new ATOM 0 HA THR A 35 -4.493 -3.986 -6.592 1.00 0.00 H new ATOM 0 HB THR A 35 -3.048 -2.135 -7.641 1.00 0.00 H new ATOM 0 HG1 THR A 35 -4.078 -2.482 -9.717 1.00 0.00 H new ATOM 0 HG21 THR A 35 -1.711 -2.795 -9.605 1.00 0.00 H new ATOM 0 HG22 THR A 35 -1.059 -3.489 -8.102 1.00 0.00 H new ATOM 0 HG23 THR A 35 -1.997 -4.508 -9.219 1.00 0.00 H new ATOM 487 N VAL A 36 -4.004 -5.881 -8.500 1.00 0.00 N ATOM 488 CA VAL A 36 -3.918 -7.212 -9.090 1.00 0.00 C ATOM 489 C VAL A 36 -3.198 -7.172 -10.433 1.00 0.00 C ATOM 490 O VAL A 36 -3.125 -6.127 -11.079 1.00 0.00 O ATOM 491 CB VAL A 36 -5.315 -7.830 -9.287 1.00 0.00 C ATOM 492 CG1 VAL A 36 -6.047 -7.931 -7.957 1.00 0.00 C ATOM 493 CG2 VAL A 36 -6.121 -7.015 -10.287 1.00 0.00 C ATOM 0 H VAL A 36 -4.657 -5.253 -8.969 1.00 0.00 H new ATOM 0 HA VAL A 36 -3.350 -7.830 -8.395 1.00 0.00 H new ATOM 0 HB VAL A 36 -5.195 -8.837 -9.686 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -7.032 -8.370 -8.116 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -5.476 -8.560 -7.274 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -6.158 -6.936 -7.527 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -7.105 -7.466 -10.414 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -6.234 -5.995 -9.919 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -5.602 -6.999 -11.246 1.00 0.00 H new ATOM 503 N TRP A 37 -2.668 -8.317 -10.848 1.00 0.00 N ATOM 504 CA TRP A 37 -1.954 -8.414 -12.116 1.00 0.00 C ATOM 505 C TRP A 37 -2.180 -9.774 -12.766 1.00 0.00 C ATOM 506 O TRP A 37 -2.894 -10.620 -12.226 1.00 0.00 O ATOM 507 CB TRP A 37 -0.457 -8.181 -11.900 1.00 0.00 C ATOM 508 CG TRP A 37 -0.140 -6.819 -11.360 1.00 0.00 C ATOM 509 CD1 TRP A 37 -0.184 -6.426 -10.053 1.00 0.00 C ATOM 510 CD2 TRP A 37 0.267 -5.672 -12.113 1.00 0.00 C ATOM 511 NE1 TRP A 37 0.172 -5.103 -9.948 1.00 0.00 N ATOM 512 CE2 TRP A 37 0.454 -4.618 -11.197 1.00 0.00 C ATOM 513 CE3 TRP A 37 0.495 -5.433 -13.471 1.00 0.00 C ATOM 514 CZ2 TRP A 37 0.856 -3.346 -11.598 1.00 0.00 C ATOM 515 CZ3 TRP A 37 0.893 -4.170 -13.867 1.00 0.00 C ATOM 516 CH2 TRP A 37 1.071 -3.141 -12.934 1.00 0.00 C ATOM 0 H TRP A 37 -2.719 -9.191 -10.325 1.00 0.00 H new ATOM 0 HA TRP A 37 -2.343 -7.645 -12.783 1.00 0.00 H new ATOM 0 HB2 TRP A 37 -0.075 -8.935 -11.212 1.00 0.00 H new ATOM 0 HB3 TRP A 37 0.065 -8.319 -12.847 1.00 0.00 H new ATOM 0 HD1 TRP A 37 -0.458 -7.061 -9.224 1.00 0.00 H new ATOM 0 HE1 TRP A 37 0.219 -4.569 -9.080 1.00 0.00 H new ATOM 0 HE3 TRP A 37 0.363 -6.221 -14.198 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 0.993 -2.550 -10.881 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 1.070 -3.973 -14.914 1.00 0.00 H new ATOM 0 HH2 TRP A 37 1.384 -2.166 -13.276 1.00 0.00 H new ATOM 527 N HIS A 38 -1.569 -9.979 -13.928 1.00 0.00 N ATOM 528 CA HIS A 38 -1.704 -11.238 -14.652 1.00 0.00 C ATOM 529 C HIS A 38 -0.404 -12.035 -14.603 1.00 0.00 C ATOM 530 O HIS A 38 0.694 -11.482 -14.661 1.00 0.00 O ATOM 531 CB HIS A 38 -2.101 -10.976 -16.105 1.00 0.00 C ATOM 532 CG HIS A 38 -3.582 -10.964 -16.329 1.00 0.00 C ATOM 533 ND1 HIS A 38 -4.209 -10.066 -17.167 1.00 0.00 N ATOM 534 CD2 HIS A 38 -4.560 -11.748 -15.820 1.00 0.00 C ATOM 535 CE1 HIS A 38 -5.509 -10.297 -17.162 1.00 0.00 C ATOM 536 NE2 HIS A 38 -5.749 -11.314 -16.353 1.00 0.00 N ATOM 0 H HIS A 38 -0.975 -9.289 -14.389 1.00 0.00 H new ATOM 0 HA HIS A 38 -2.487 -11.823 -14.170 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -1.687 -10.018 -16.419 1.00 0.00 H new ATOM 0 HB3 HIS A 38 -1.652 -11.741 -16.739 1.00 0.00 H new ATOM 0 HD2 HIS A 38 -4.430 -12.563 -15.124 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -6.250 -9.748 -17.724 1.00 0.00 H new ATOM 0 HE2 HIS A 38 -6.667 -11.712 -16.156 1.00 0.00 H new ATOM 544 N PRO A 39 -0.529 -13.366 -14.493 1.00 0.00 N ATOM 545 CA PRO A 39 0.626 -14.267 -14.433 1.00 0.00 C ATOM 546 C PRO A 39 1.367 -14.349 -15.763 1.00 0.00 C ATOM 547 O PRO A 39 2.254 -15.183 -15.940 1.00 0.00 O ATOM 548 CB PRO A 39 0.002 -15.621 -14.085 1.00 0.00 C ATOM 549 CG PRO A 39 -1.399 -15.532 -14.584 1.00 0.00 C ATOM 550 CD PRO A 39 -1.807 -14.094 -14.418 1.00 0.00 C ATOM 0 HA PRO A 39 1.371 -13.927 -13.713 1.00 0.00 H new ATOM 0 HB2 PRO A 39 0.541 -16.440 -14.562 1.00 0.00 H new ATOM 0 HB3 PRO A 39 0.029 -15.805 -13.011 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -1.461 -15.837 -15.629 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -2.057 -16.192 -14.019 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -2.496 -13.779 -15.202 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -2.310 -13.926 -13.466 1.00 0.00 H new ATOM 558 N GLU A 40 0.997 -13.476 -16.696 1.00 0.00 N ATOM 559 CA GLU A 40 1.628 -13.451 -18.010 1.00 0.00 C ATOM 560 C GLU A 40 2.119 -12.047 -18.351 1.00 0.00 C ATOM 561 O GLU A 40 3.115 -11.879 -19.057 1.00 0.00 O ATOM 562 CB GLU A 40 0.647 -13.934 -19.081 1.00 0.00 C ATOM 563 CG GLU A 40 -0.617 -13.096 -19.170 1.00 0.00 C ATOM 564 CD GLU A 40 -1.625 -13.663 -20.150 1.00 0.00 C ATOM 565 OE1 GLU A 40 -2.125 -14.782 -19.906 1.00 0.00 O ATOM 566 OE2 GLU A 40 -1.915 -12.990 -21.161 1.00 0.00 O ATOM 0 H GLU A 40 0.265 -12.778 -16.566 1.00 0.00 H new ATOM 0 HA GLU A 40 2.487 -14.122 -17.985 1.00 0.00 H new ATOM 0 HB2 GLU A 40 1.147 -13.927 -20.050 1.00 0.00 H new ATOM 0 HB3 GLU A 40 0.373 -14.968 -18.871 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -1.074 -13.029 -18.183 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -0.355 -12.081 -19.470 1.00 0.00 H new ATOM 573 N CYS A 41 1.414 -11.041 -17.845 1.00 0.00 N ATOM 574 CA CYS A 41 1.776 -9.651 -18.096 1.00 0.00 C ATOM 575 C CYS A 41 2.787 -9.158 -17.064 1.00 0.00 C ATOM 576 O CYS A 41 3.782 -8.521 -17.410 1.00 0.00 O ATOM 577 CB CYS A 41 0.529 -8.765 -18.068 1.00 0.00 C ATOM 578 SG CYS A 41 -0.940 -9.525 -18.830 1.00 0.00 S ATOM 0 H CYS A 41 0.588 -11.162 -17.258 1.00 0.00 H new ATOM 0 HA CYS A 41 2.233 -9.593 -19.084 1.00 0.00 H new ATOM 0 HB2 CYS A 41 0.299 -8.513 -17.033 1.00 0.00 H new ATOM 0 HB3 CYS A 41 0.749 -7.830 -18.583 1.00 0.00 H new ATOM 0 HG CYS A 41 -1.573 -8.635 -19.534 1.00 0.00 H new ATOM 583 N PHE A 42 2.524 -9.457 -15.797 1.00 0.00 N ATOM 584 CA PHE A 42 3.410 -9.044 -14.714 1.00 0.00 C ATOM 585 C PHE A 42 4.861 -9.390 -15.037 1.00 0.00 C ATOM 586 O PHE A 42 5.312 -10.510 -14.796 1.00 0.00 O ATOM 587 CB PHE A 42 2.994 -9.713 -13.403 1.00 0.00 C ATOM 588 CG PHE A 42 3.368 -8.923 -12.181 1.00 0.00 C ATOM 589 CD1 PHE A 42 3.118 -7.562 -12.117 1.00 0.00 C ATOM 590 CD2 PHE A 42 3.970 -9.542 -11.097 1.00 0.00 C ATOM 591 CE1 PHE A 42 3.463 -6.832 -10.995 1.00 0.00 C ATOM 592 CE2 PHE A 42 4.316 -8.817 -9.972 1.00 0.00 C ATOM 593 CZ PHE A 42 4.061 -7.461 -9.921 1.00 0.00 C ATOM 0 H PHE A 42 1.705 -9.984 -15.494 1.00 0.00 H new ATOM 0 HA PHE A 42 3.328 -7.963 -14.603 1.00 0.00 H new ATOM 0 HB2 PHE A 42 1.915 -9.867 -13.410 1.00 0.00 H new ATOM 0 HB3 PHE A 42 3.457 -10.698 -13.344 1.00 0.00 H new ATOM 0 HD1 PHE A 42 2.648 -7.066 -12.953 1.00 0.00 H new ATOM 0 HD2 PHE A 42 4.171 -10.603 -11.132 1.00 0.00 H new ATOM 0 HE1 PHE A 42 3.265 -5.771 -10.958 1.00 0.00 H new ATOM 0 HE2 PHE A 42 4.785 -9.311 -9.134 1.00 0.00 H new ATOM 0 HZ PHE A 42 4.329 -6.893 -9.042 1.00 0.00 H new ATOM 603 N VAL A 43 5.586 -8.420 -15.584 1.00 0.00 N ATOM 604 CA VAL A 43 6.986 -8.620 -15.940 1.00 0.00 C ATOM 605 C VAL A 43 7.762 -7.309 -15.877 1.00 0.00 C ATOM 606 O VAL A 43 7.177 -6.235 -15.733 1.00 0.00 O ATOM 607 CB VAL A 43 7.126 -9.220 -17.351 1.00 0.00 C ATOM 608 CG1 VAL A 43 6.282 -10.479 -17.483 1.00 0.00 C ATOM 609 CG2 VAL A 43 6.739 -8.196 -18.406 1.00 0.00 C ATOM 0 H VAL A 43 5.227 -7.488 -15.790 1.00 0.00 H new ATOM 0 HA VAL A 43 7.401 -9.319 -15.214 1.00 0.00 H new ATOM 0 HB VAL A 43 8.169 -9.493 -17.508 1.00 0.00 H new ATOM 0 HG11 VAL A 43 6.394 -10.889 -18.487 1.00 0.00 H new ATOM 0 HG12 VAL A 43 6.612 -11.217 -16.751 1.00 0.00 H new ATOM 0 HG13 VAL A 43 5.235 -10.235 -17.305 1.00 0.00 H new ATOM 0 HG21 VAL A 43 6.844 -8.637 -19.397 1.00 0.00 H new ATOM 0 HG22 VAL A 43 5.704 -7.889 -18.253 1.00 0.00 H new ATOM 0 HG23 VAL A 43 7.391 -7.326 -18.325 1.00 0.00 H new ATOM 619 N CYS A 44 9.083 -7.404 -15.987 1.00 0.00 N ATOM 620 CA CYS A 44 9.941 -6.226 -15.944 1.00 0.00 C ATOM 621 C CYS A 44 9.513 -5.202 -16.991 1.00 0.00 C ATOM 622 O CYS A 44 8.744 -5.513 -17.900 1.00 0.00 O ATOM 623 CB CYS A 44 11.401 -6.624 -16.171 1.00 0.00 C ATOM 624 SG CYS A 44 12.593 -5.282 -15.866 1.00 0.00 S ATOM 0 H CYS A 44 9.583 -8.285 -16.107 1.00 0.00 H new ATOM 0 HA CYS A 44 9.844 -5.773 -14.957 1.00 0.00 H new ATOM 0 HB2 CYS A 44 11.643 -7.465 -15.521 1.00 0.00 H new ATOM 0 HB3 CYS A 44 11.516 -6.972 -17.198 1.00 0.00 H new ATOM 0 HG CYS A 44 13.710 -5.784 -15.429 1.00 0.00 H new ATOM 629 N GLY A 45 10.016 -3.979 -16.856 1.00 0.00 N ATOM 630 CA GLY A 45 9.675 -2.928 -17.797 1.00 0.00 C ATOM 631 C GLY A 45 10.725 -2.753 -18.876 1.00 0.00 C ATOM 632 O GLY A 45 10.414 -2.336 -19.992 1.00 0.00 O ATOM 0 H GLY A 45 10.654 -3.697 -16.112 1.00 0.00 H new ATOM 0 HA2 GLY A 45 8.716 -3.157 -18.261 1.00 0.00 H new ATOM 0 HA3 GLY A 45 9.552 -1.988 -17.259 1.00 0.00 H new ATOM 636 N ASP A 46 11.971 -3.071 -18.544 1.00 0.00 N ATOM 637 CA ASP A 46 13.071 -2.946 -19.494 1.00 0.00 C ATOM 638 C ASP A 46 13.285 -4.252 -20.252 1.00 0.00 C ATOM 639 O ASP A 46 13.075 -4.321 -21.463 1.00 0.00 O ATOM 640 CB ASP A 46 14.357 -2.546 -18.768 1.00 0.00 C ATOM 641 CG ASP A 46 14.336 -1.102 -18.307 1.00 0.00 C ATOM 642 OD1 ASP A 46 13.349 -0.700 -17.656 1.00 0.00 O ATOM 643 OD2 ASP A 46 15.308 -0.373 -18.596 1.00 0.00 O ATOM 0 H ASP A 46 12.245 -3.417 -17.625 1.00 0.00 H new ATOM 0 HA ASP A 46 12.812 -2.168 -20.212 1.00 0.00 H new ATOM 0 HB2 ASP A 46 14.502 -3.197 -17.906 1.00 0.00 H new ATOM 0 HB3 ASP A 46 15.208 -2.700 -19.431 1.00 0.00 H new ATOM 648 N CYS A 47 13.706 -5.286 -19.531 1.00 0.00 N ATOM 649 CA CYS A 47 13.951 -6.590 -20.135 1.00 0.00 C ATOM 650 C CYS A 47 12.638 -7.320 -20.404 1.00 0.00 C ATOM 651 O CYS A 47 12.573 -8.212 -21.250 1.00 0.00 O ATOM 652 CB CYS A 47 14.841 -7.438 -19.225 1.00 0.00 C ATOM 653 SG CYS A 47 14.085 -7.852 -17.620 1.00 0.00 S ATOM 0 H CYS A 47 13.885 -5.246 -18.528 1.00 0.00 H new ATOM 0 HA CYS A 47 14.460 -6.432 -21.086 1.00 0.00 H new ATOM 0 HB2 CYS A 47 15.096 -8.362 -19.743 1.00 0.00 H new ATOM 0 HB3 CYS A 47 15.774 -6.904 -19.048 1.00 0.00 H new ATOM 0 HG CYS A 47 13.685 -6.762 -17.035 1.00 0.00 H new ATOM 658 N PHE A 48 11.594 -6.935 -19.678 1.00 0.00 N ATOM 659 CA PHE A 48 10.282 -7.552 -19.837 1.00 0.00 C ATOM 660 C PHE A 48 10.358 -9.058 -19.602 1.00 0.00 C ATOM 661 O PHE A 48 9.789 -9.846 -20.358 1.00 0.00 O ATOM 662 CB PHE A 48 9.728 -7.270 -21.235 1.00 0.00 C ATOM 663 CG PHE A 48 9.044 -5.938 -21.351 1.00 0.00 C ATOM 664 CD1 PHE A 48 7.717 -5.791 -20.981 1.00 0.00 C ATOM 665 CD2 PHE A 48 9.729 -4.832 -21.830 1.00 0.00 C ATOM 666 CE1 PHE A 48 7.086 -4.566 -21.088 1.00 0.00 C ATOM 667 CE2 PHE A 48 9.102 -3.605 -21.939 1.00 0.00 C ATOM 668 CZ PHE A 48 7.779 -3.472 -21.566 1.00 0.00 C ATOM 0 H PHE A 48 11.631 -6.198 -18.973 1.00 0.00 H new ATOM 0 HA PHE A 48 9.612 -7.119 -19.094 1.00 0.00 H new ATOM 0 HB2 PHE A 48 10.544 -7.315 -21.956 1.00 0.00 H new ATOM 0 HB3 PHE A 48 9.022 -8.056 -21.503 1.00 0.00 H new ATOM 0 HD1 PHE A 48 7.170 -6.643 -20.605 1.00 0.00 H new ATOM 0 HD2 PHE A 48 10.764 -4.930 -22.121 1.00 0.00 H new ATOM 0 HE1 PHE A 48 6.051 -4.465 -20.798 1.00 0.00 H new ATOM 0 HE2 PHE A 48 9.646 -2.751 -22.315 1.00 0.00 H new ATOM 0 HZ PHE A 48 7.287 -2.514 -21.648 1.00 0.00 H new ATOM 678 N THR A 49 11.066 -9.452 -18.548 1.00 0.00 N ATOM 679 CA THR A 49 11.219 -10.862 -18.213 1.00 0.00 C ATOM 680 C THR A 49 10.216 -11.286 -17.147 1.00 0.00 C ATOM 681 O THR A 49 9.774 -10.470 -16.337 1.00 0.00 O ATOM 682 CB THR A 49 12.643 -11.169 -17.714 1.00 0.00 C ATOM 683 OG1 THR A 49 12.852 -12.585 -17.669 1.00 0.00 O ATOM 684 CG2 THR A 49 12.873 -10.574 -16.333 1.00 0.00 C ATOM 0 H THR A 49 11.543 -8.813 -17.911 1.00 0.00 H new ATOM 0 HA THR A 49 11.033 -11.426 -19.127 1.00 0.00 H new ATOM 0 HB THR A 49 13.352 -10.719 -18.409 1.00 0.00 H new ATOM 0 HG1 THR A 49 13.760 -12.772 -17.352 1.00 0.00 H new ATOM 0 HG21 THR A 49 13.886 -10.804 -16.002 1.00 0.00 H new ATOM 0 HG22 THR A 49 12.742 -9.493 -16.376 1.00 0.00 H new ATOM 0 HG23 THR A 49 12.156 -10.998 -15.630 1.00 0.00 H new ATOM 692 N SER A 50 9.860 -12.567 -17.151 1.00 0.00 N ATOM 693 CA SER A 50 8.906 -13.098 -16.185 1.00 0.00 C ATOM 694 C SER A 50 9.557 -13.267 -14.815 1.00 0.00 C ATOM 695 O SER A 50 10.780 -13.346 -14.702 1.00 0.00 O ATOM 696 CB SER A 50 8.353 -14.440 -16.668 1.00 0.00 C ATOM 697 OG SER A 50 7.193 -14.806 -15.941 1.00 0.00 O ATOM 0 H SER A 50 10.218 -13.256 -17.813 1.00 0.00 H new ATOM 0 HA SER A 50 8.085 -12.387 -16.093 1.00 0.00 H new ATOM 0 HB2 SER A 50 8.116 -14.378 -17.730 1.00 0.00 H new ATOM 0 HB3 SER A 50 9.114 -15.212 -16.556 1.00 0.00 H new ATOM 0 HG SER A 50 6.858 -15.666 -16.270 1.00 0.00 H new ATOM 786 N PHE A 57 11.245 -6.628 -8.239 1.00 0.00 N ATOM 787 CA PHE A 57 11.548 -5.422 -7.476 1.00 0.00 C ATOM 788 C PHE A 57 10.680 -4.255 -7.936 1.00 0.00 C ATOM 789 O PHE A 57 10.538 -4.008 -9.134 1.00 0.00 O ATOM 790 CB PHE A 57 13.028 -5.060 -7.621 1.00 0.00 C ATOM 791 CG PHE A 57 13.948 -5.994 -6.889 1.00 0.00 C ATOM 792 CD1 PHE A 57 14.096 -7.308 -7.302 1.00 0.00 C ATOM 793 CD2 PHE A 57 14.666 -5.557 -5.786 1.00 0.00 C ATOM 794 CE1 PHE A 57 14.942 -8.169 -6.629 1.00 0.00 C ATOM 795 CE2 PHE A 57 15.513 -6.414 -5.109 1.00 0.00 C ATOM 796 CZ PHE A 57 15.652 -7.722 -5.532 1.00 0.00 C ATOM 0 HA PHE A 57 11.331 -5.622 -6.427 1.00 0.00 H new ATOM 0 HB2 PHE A 57 13.291 -5.058 -8.679 1.00 0.00 H new ATOM 0 HB3 PHE A 57 13.184 -4.046 -7.252 1.00 0.00 H new ATOM 0 HD1 PHE A 57 13.544 -7.664 -8.160 1.00 0.00 H new ATOM 0 HD2 PHE A 57 14.562 -4.535 -5.452 1.00 0.00 H new ATOM 0 HE1 PHE A 57 15.048 -9.191 -6.961 1.00 0.00 H new ATOM 0 HE2 PHE A 57 16.065 -6.062 -4.250 1.00 0.00 H new ATOM 0 HZ PHE A 57 16.314 -8.393 -5.006 1.00 0.00 H new ATOM 806 N GLU A 58 10.101 -3.541 -6.976 1.00 0.00 N ATOM 807 CA GLU A 58 9.245 -2.401 -7.283 1.00 0.00 C ATOM 808 C GLU A 58 10.030 -1.095 -7.201 1.00 0.00 C ATOM 809 O GLU A 58 10.555 -0.738 -6.145 1.00 0.00 O ATOM 810 CB GLU A 58 8.055 -2.355 -6.322 1.00 0.00 C ATOM 811 CG GLU A 58 7.267 -1.058 -6.391 1.00 0.00 C ATOM 812 CD GLU A 58 6.282 -0.912 -5.247 1.00 0.00 C ATOM 813 OE1 GLU A 58 5.829 -1.949 -4.719 1.00 0.00 O ATOM 814 OE2 GLU A 58 5.965 0.239 -4.880 1.00 0.00 O ATOM 0 H GLU A 58 10.209 -3.732 -5.980 1.00 0.00 H new ATOM 0 HA GLU A 58 8.875 -2.520 -8.302 1.00 0.00 H new ATOM 0 HB2 GLU A 58 7.388 -3.188 -6.543 1.00 0.00 H new ATOM 0 HB3 GLU A 58 8.416 -2.497 -5.303 1.00 0.00 H new ATOM 0 HG2 GLU A 58 7.959 -0.216 -6.379 1.00 0.00 H new ATOM 0 HG3 GLU A 58 6.728 -1.015 -7.337 1.00 0.00 H new ATOM 821 N LEU A 59 10.105 -0.386 -8.322 1.00 0.00 N ATOM 822 CA LEU A 59 10.826 0.882 -8.378 1.00 0.00 C ATOM 823 C LEU A 59 9.953 1.978 -8.980 1.00 0.00 C ATOM 824 O LEU A 59 9.644 1.955 -10.172 1.00 0.00 O ATOM 825 CB LEU A 59 12.108 0.726 -9.199 1.00 0.00 C ATOM 826 CG LEU A 59 13.303 1.561 -8.741 1.00 0.00 C ATOM 827 CD1 LEU A 59 14.095 0.820 -7.674 1.00 0.00 C ATOM 828 CD2 LEU A 59 14.195 1.910 -9.924 1.00 0.00 C ATOM 0 H LEU A 59 9.676 -0.667 -9.204 1.00 0.00 H new ATOM 0 HA LEU A 59 11.087 1.169 -7.359 1.00 0.00 H new ATOM 0 HB2 LEU A 59 12.398 -0.325 -9.187 1.00 0.00 H new ATOM 0 HB3 LEU A 59 11.886 0.983 -10.235 1.00 0.00 H new ATOM 0 HG LEU A 59 12.929 2.489 -8.308 1.00 0.00 H new ATOM 0 HD11 LEU A 59 14.942 1.430 -7.360 1.00 0.00 H new ATOM 0 HD12 LEU A 59 13.453 0.622 -6.816 1.00 0.00 H new ATOM 0 HD13 LEU A 59 14.459 -0.124 -8.080 1.00 0.00 H new ATOM 0 HD21 LEU A 59 15.041 2.505 -9.579 1.00 0.00 H new ATOM 0 HD22 LEU A 59 14.561 0.993 -10.387 1.00 0.00 H new ATOM 0 HD23 LEU A 59 13.623 2.482 -10.655 1.00 0.00 H new ATOM 840 N ASP A 60 9.561 2.938 -8.150 1.00 0.00 N ATOM 841 CA ASP A 60 8.726 4.045 -8.601 1.00 0.00 C ATOM 842 C ASP A 60 7.357 3.545 -9.051 1.00 0.00 C ATOM 843 O ASP A 60 6.794 4.040 -10.027 1.00 0.00 O ATOM 844 CB ASP A 60 9.411 4.795 -9.745 1.00 0.00 C ATOM 845 CG ASP A 60 8.556 5.920 -10.293 1.00 0.00 C ATOM 846 OD1 ASP A 60 7.971 6.670 -9.483 1.00 0.00 O ATOM 847 OD2 ASP A 60 8.472 6.052 -11.532 1.00 0.00 O ATOM 0 H ASP A 60 9.808 2.972 -7.161 1.00 0.00 H new ATOM 0 HA ASP A 60 8.586 4.727 -7.763 1.00 0.00 H new ATOM 0 HB2 ASP A 60 10.359 5.201 -9.393 1.00 0.00 H new ATOM 0 HB3 ASP A 60 9.643 4.095 -10.547 1.00 0.00 H new ATOM 852 N GLY A 61 6.826 2.560 -8.333 1.00 0.00 N ATOM 853 CA GLY A 61 5.528 2.009 -8.675 1.00 0.00 C ATOM 854 C GLY A 61 5.532 1.304 -10.016 1.00 0.00 C ATOM 855 O GLY A 61 4.569 1.396 -10.777 1.00 0.00 O ATOM 0 H GLY A 61 7.272 2.134 -7.521 1.00 0.00 H new ATOM 0 HA2 GLY A 61 5.219 1.307 -7.900 1.00 0.00 H new ATOM 0 HA3 GLY A 61 4.790 2.811 -8.692 1.00 0.00 H new ATOM 859 N ARG A 62 6.620 0.598 -10.308 1.00 0.00 N ATOM 860 CA ARG A 62 6.747 -0.124 -11.569 1.00 0.00 C ATOM 861 C ARG A 62 7.529 -1.420 -11.377 1.00 0.00 C ATOM 862 O ARG A 62 8.577 -1.452 -10.732 1.00 0.00 O ATOM 863 CB ARG A 62 7.440 0.752 -12.614 1.00 0.00 C ATOM 864 CG ARG A 62 6.481 1.618 -13.415 1.00 0.00 C ATOM 865 CD ARG A 62 5.834 0.833 -14.546 1.00 0.00 C ATOM 866 NE ARG A 62 5.447 1.696 -15.659 1.00 0.00 N ATOM 867 CZ ARG A 62 5.287 1.262 -16.904 1.00 0.00 C ATOM 868 NH1 ARG A 62 5.481 -0.017 -17.194 1.00 0.00 N ATOM 869 NH2 ARG A 62 4.933 2.109 -17.863 1.00 0.00 N ATOM 0 H ARG A 62 7.426 0.511 -9.689 1.00 0.00 H new ATOM 0 HA ARG A 62 5.745 -0.373 -11.919 1.00 0.00 H new ATOM 0 HB2 ARG A 62 8.165 1.394 -12.114 1.00 0.00 H new ATOM 0 HB3 ARG A 62 7.998 0.113 -13.299 1.00 0.00 H new ATOM 0 HG2 ARG A 62 5.708 2.012 -12.756 1.00 0.00 H new ATOM 0 HG3 ARG A 62 7.017 2.474 -13.825 1.00 0.00 H new ATOM 0 HD2 ARG A 62 6.528 0.071 -14.902 1.00 0.00 H new ATOM 0 HD3 ARG A 62 4.954 0.312 -14.169 1.00 0.00 H new ATOM 0 HE ARG A 62 5.291 2.686 -15.470 1.00 0.00 H new ATOM 0 HH11 ARG A 62 5.754 -0.671 -16.460 1.00 0.00 H new ATOM 0 HH12 ARG A 62 5.357 -0.347 -18.151 1.00 0.00 H new ATOM 0 HH21 ARG A 62 4.784 3.094 -17.644 1.00 0.00 H new ATOM 0 HH22 ARG A 62 4.810 1.775 -18.819 1.00 0.00 H new ATOM 883 N PRO A 63 7.007 -2.516 -11.948 1.00 0.00 N ATOM 884 CA PRO A 63 7.640 -3.835 -11.854 1.00 0.00 C ATOM 885 C PRO A 63 8.936 -3.915 -12.653 1.00 0.00 C ATOM 886 O PRO A 63 9.003 -3.454 -13.793 1.00 0.00 O ATOM 887 CB PRO A 63 6.588 -4.776 -12.446 1.00 0.00 C ATOM 888 CG PRO A 63 5.783 -3.917 -13.360 1.00 0.00 C ATOM 889 CD PRO A 63 5.761 -2.551 -12.732 1.00 0.00 C ATOM 0 HA PRO A 63 7.923 -4.079 -10.830 1.00 0.00 H new ATOM 0 HB2 PRO A 63 7.053 -5.601 -12.986 1.00 0.00 H new ATOM 0 HB3 PRO A 63 5.966 -5.216 -11.666 1.00 0.00 H new ATOM 0 HG2 PRO A 63 6.227 -3.882 -14.355 1.00 0.00 H new ATOM 0 HG3 PRO A 63 4.773 -4.310 -13.476 1.00 0.00 H new ATOM 0 HD2 PRO A 63 5.738 -1.763 -13.485 1.00 0.00 H new ATOM 0 HD3 PRO A 63 4.884 -2.414 -12.099 1.00 0.00 H new ATOM 897 N PHE A 64 9.963 -4.502 -12.049 1.00 0.00 N ATOM 898 CA PHE A 64 11.258 -4.642 -12.704 1.00 0.00 C ATOM 899 C PHE A 64 12.013 -5.853 -12.165 1.00 0.00 C ATOM 900 O PHE A 64 11.568 -6.507 -11.221 1.00 0.00 O ATOM 901 CB PHE A 64 12.094 -3.375 -12.506 1.00 0.00 C ATOM 902 CG PHE A 64 11.522 -2.166 -13.189 1.00 0.00 C ATOM 903 CD1 PHE A 64 11.543 -2.060 -14.570 1.00 0.00 C ATOM 904 CD2 PHE A 64 10.963 -1.136 -12.450 1.00 0.00 C ATOM 905 CE1 PHE A 64 11.017 -0.949 -15.202 1.00 0.00 C ATOM 906 CE2 PHE A 64 10.435 -0.023 -13.076 1.00 0.00 C ATOM 907 CZ PHE A 64 10.463 0.071 -14.454 1.00 0.00 C ATOM 0 H PHE A 64 9.924 -4.889 -11.106 1.00 0.00 H new ATOM 0 HA PHE A 64 11.083 -4.790 -13.770 1.00 0.00 H new ATOM 0 HB2 PHE A 64 12.183 -3.171 -11.439 1.00 0.00 H new ATOM 0 HB3 PHE A 64 13.102 -3.552 -12.882 1.00 0.00 H new ATOM 0 HD1 PHE A 64 11.975 -2.855 -15.160 1.00 0.00 H new ATOM 0 HD2 PHE A 64 10.940 -1.204 -11.372 1.00 0.00 H new ATOM 0 HE1 PHE A 64 11.039 -0.879 -16.279 1.00 0.00 H new ATOM 0 HE2 PHE A 64 10.001 0.773 -12.489 1.00 0.00 H new ATOM 0 HZ PHE A 64 10.052 0.941 -14.945 1.00 0.00 H new ATOM 917 N CYS A 65 13.159 -6.146 -12.770 1.00 0.00 N ATOM 918 CA CYS A 65 13.977 -7.278 -12.353 1.00 0.00 C ATOM 919 C CYS A 65 15.237 -6.804 -11.635 1.00 0.00 C ATOM 920 O CYS A 65 15.904 -5.872 -12.082 1.00 0.00 O ATOM 921 CB CYS A 65 14.358 -8.133 -13.563 1.00 0.00 C ATOM 922 SG CYS A 65 15.658 -7.402 -14.610 1.00 0.00 S ATOM 0 H CYS A 65 13.542 -5.614 -13.552 1.00 0.00 H new ATOM 0 HA CYS A 65 13.390 -7.882 -11.660 1.00 0.00 H new ATOM 0 HB2 CYS A 65 14.694 -9.109 -13.213 1.00 0.00 H new ATOM 0 HB3 CYS A 65 13.469 -8.301 -14.170 1.00 0.00 H new ATOM 0 HG CYS A 65 15.320 -7.511 -15.861 1.00 0.00 H new ATOM 927 N GLU A 66 15.556 -7.452 -10.519 1.00 0.00 N ATOM 928 CA GLU A 66 16.735 -7.096 -9.739 1.00 0.00 C ATOM 929 C GLU A 66 17.806 -6.470 -10.627 1.00 0.00 C ATOM 930 O GLU A 66 18.245 -5.343 -10.391 1.00 0.00 O ATOM 931 CB GLU A 66 17.300 -8.331 -9.033 1.00 0.00 C ATOM 932 CG GLU A 66 18.218 -8.000 -7.869 1.00 0.00 C ATOM 933 CD GLU A 66 18.851 -9.234 -7.256 1.00 0.00 C ATOM 934 OE1 GLU A 66 18.149 -10.258 -7.124 1.00 0.00 O ATOM 935 OE2 GLU A 66 20.049 -9.175 -6.909 1.00 0.00 O ATOM 0 H GLU A 66 15.014 -8.226 -10.135 1.00 0.00 H new ATOM 0 HA GLU A 66 16.435 -6.364 -8.989 1.00 0.00 H new ATOM 0 HB2 GLU A 66 16.473 -8.942 -8.670 1.00 0.00 H new ATOM 0 HB3 GLU A 66 17.848 -8.934 -9.757 1.00 0.00 H new ATOM 0 HG2 GLU A 66 19.003 -7.325 -8.211 1.00 0.00 H new ATOM 0 HG3 GLU A 66 17.652 -7.469 -7.104 1.00 0.00 H new ATOM 942 N LEU A 67 18.224 -7.208 -11.650 1.00 0.00 N ATOM 943 CA LEU A 67 19.244 -6.727 -12.575 1.00 0.00 C ATOM 944 C LEU A 67 19.044 -5.247 -12.884 1.00 0.00 C ATOM 945 O LEU A 67 19.882 -4.412 -12.544 1.00 0.00 O ATOM 946 CB LEU A 67 19.211 -7.540 -13.870 1.00 0.00 C ATOM 947 CG LEU A 67 20.199 -7.114 -14.956 1.00 0.00 C ATOM 948 CD1 LEU A 67 21.603 -7.592 -14.617 1.00 0.00 C ATOM 949 CD2 LEU A 67 19.765 -7.648 -16.312 1.00 0.00 C ATOM 0 H LEU A 67 17.872 -8.142 -11.860 1.00 0.00 H new ATOM 0 HA LEU A 67 20.217 -6.852 -12.101 1.00 0.00 H new ATOM 0 HB2 LEU A 67 19.401 -8.585 -13.624 1.00 0.00 H new ATOM 0 HB3 LEU A 67 18.204 -7.487 -14.283 1.00 0.00 H new ATOM 0 HG LEU A 67 20.209 -6.025 -15.004 1.00 0.00 H new ATOM 0 HD11 LEU A 67 22.293 -7.280 -15.401 1.00 0.00 H new ATOM 0 HD12 LEU A 67 21.915 -7.160 -13.666 1.00 0.00 H new ATOM 0 HD13 LEU A 67 21.609 -8.679 -14.541 1.00 0.00 H new ATOM 0 HD21 LEU A 67 20.480 -7.335 -17.072 1.00 0.00 H new ATOM 0 HD22 LEU A 67 19.725 -8.737 -16.278 1.00 0.00 H new ATOM 0 HD23 LEU A 67 18.778 -7.256 -16.559 1.00 0.00 H new ATOM 961 N HIS A 68 17.927 -4.929 -13.531 1.00 0.00 N ATOM 962 CA HIS A 68 17.615 -3.549 -13.884 1.00 0.00 C ATOM 963 C HIS A 68 17.347 -2.715 -12.634 1.00 0.00 C ATOM 964 O HIS A 68 17.855 -1.602 -12.498 1.00 0.00 O ATOM 965 CB HIS A 68 16.402 -3.499 -14.814 1.00 0.00 C ATOM 966 CG HIS A 68 16.758 -3.567 -16.267 1.00 0.00 C ATOM 967 ND1 HIS A 68 16.336 -4.582 -17.099 1.00 0.00 N ATOM 968 CD2 HIS A 68 17.500 -2.736 -17.036 1.00 0.00 C ATOM 969 CE1 HIS A 68 16.804 -4.374 -18.317 1.00 0.00 C ATOM 970 NE2 HIS A 68 17.513 -3.260 -18.305 1.00 0.00 N ATOM 0 H HIS A 68 17.223 -5.608 -13.821 1.00 0.00 H new ATOM 0 HA HIS A 68 18.478 -3.129 -14.402 1.00 0.00 H new ATOM 0 HB2 HIS A 68 15.735 -4.327 -14.573 1.00 0.00 H new ATOM 0 HB3 HIS A 68 15.849 -2.579 -14.627 1.00 0.00 H new ATOM 0 HD2 HIS A 68 17.990 -1.830 -16.712 1.00 0.00 H new ATOM 0 HE1 HIS A 68 16.635 -5.007 -19.176 1.00 0.00 H new ATOM 0 HE2 HIS A 68 17.993 -2.854 -19.109 1.00 0.00 H new ATOM 978 N TYR A 69 16.546 -3.261 -11.726 1.00 0.00 N ATOM 979 CA TYR A 69 16.208 -2.566 -10.489 1.00 0.00 C ATOM 980 C TYR A 69 17.369 -1.695 -10.019 1.00 0.00 C ATOM 981 O TYR A 69 17.195 -0.512 -9.728 1.00 0.00 O ATOM 982 CB TYR A 69 15.838 -3.573 -9.399 1.00 0.00 C ATOM 983 CG TYR A 69 15.981 -3.027 -7.996 1.00 0.00 C ATOM 984 CD1 TYR A 69 15.097 -2.074 -7.507 1.00 0.00 C ATOM 985 CD2 TYR A 69 17.001 -3.464 -7.160 1.00 0.00 C ATOM 986 CE1 TYR A 69 15.224 -1.571 -6.227 1.00 0.00 C ATOM 987 CE2 TYR A 69 17.135 -2.969 -5.878 1.00 0.00 C ATOM 988 CZ TYR A 69 16.245 -2.023 -5.416 1.00 0.00 C ATOM 989 OH TYR A 69 16.376 -1.525 -4.139 1.00 0.00 O ATOM 0 H TYR A 69 16.119 -4.182 -11.823 1.00 0.00 H new ATOM 0 HA TYR A 69 15.351 -1.922 -10.686 1.00 0.00 H new ATOM 0 HB2 TYR A 69 14.809 -3.898 -9.550 1.00 0.00 H new ATOM 0 HB3 TYR A 69 16.469 -4.456 -9.502 1.00 0.00 H new ATOM 0 HD1 TYR A 69 14.296 -1.720 -8.139 1.00 0.00 H new ATOM 0 HD2 TYR A 69 17.701 -4.204 -7.519 1.00 0.00 H new ATOM 0 HE1 TYR A 69 14.529 -0.829 -5.863 1.00 0.00 H new ATOM 0 HE2 TYR A 69 17.933 -3.321 -5.241 1.00 0.00 H new ATOM 0 HH TYR A 69 17.144 -1.947 -3.700 1.00 0.00 H new ATOM 999 N HIS A 70 18.556 -2.290 -9.948 1.00 0.00 N ATOM 1000 CA HIS A 70 19.748 -1.569 -9.514 1.00 0.00 C ATOM 1001 C HIS A 70 20.157 -0.525 -10.548 1.00 0.00 C ATOM 1002 O HIS A 70 20.520 0.599 -10.200 1.00 0.00 O ATOM 1003 CB HIS A 70 20.900 -2.545 -9.274 1.00 0.00 C ATOM 1004 CG HIS A 70 20.692 -3.438 -8.091 1.00 0.00 C ATOM 1005 ND1 HIS A 70 20.919 -3.033 -6.792 1.00 0.00 N ATOM 1006 CD2 HIS A 70 20.273 -4.723 -8.014 1.00 0.00 C ATOM 1007 CE1 HIS A 70 20.651 -4.031 -5.969 1.00 0.00 C ATOM 1008 NE2 HIS A 70 20.256 -5.068 -6.685 1.00 0.00 N ATOM 0 H HIS A 70 18.718 -3.269 -10.185 1.00 0.00 H new ATOM 0 HA HIS A 70 19.514 -1.058 -8.580 1.00 0.00 H new ATOM 0 HB2 HIS A 70 21.035 -3.160 -10.164 1.00 0.00 H new ATOM 0 HB3 HIS A 70 21.821 -1.979 -9.134 1.00 0.00 H new ATOM 0 HD2 HIS A 70 20.002 -5.359 -8.844 1.00 0.00 H new ATOM 0 HE1 HIS A 70 20.740 -4.004 -4.893 1.00 0.00 H new ATOM 0 HE2 HIS A 70 19.983 -5.977 -6.312 1.00 0.00 H new