USER MOD reduce.3.24.130724 H: found=0, std=0, add=417, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 418 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 39 ASN : amide:sc= -1.11 K(o=-1.2,f=-0.4) USER MOD Set 1.2: A 42 THR OG1 : rot -160:sc= -0.0744 USER MOD Single : A 8 LYS NZ :NH3+ -164:sc= -0.0218 (180deg=-0.279) USER MOD Single : A 9 TYR OH : rot -146:sc= 1.21 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0.0239 USER MOD Single : A 13 ASN : amide:sc= -1 K(o=-1,f=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc= 0 K(o=0,f=-0.86) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 HIS : no HE2:sc= -0.107 K(o=-0.11,f=-0.92) USER MOD Single : A 27 ASN : amide:sc= -2.32! K(o=-2.3!,f=-0.66) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 34 MET CE :methyl -160:sc= -0.167 (180deg=-0.734) USER MOD Single : A 35 SER OG : rot 7:sc= 1.19 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 TYR OH : rot -130:sc= -1.41 USER MOD Single : A 45 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 HIS : no HD1:sc= -0.871 K(o=-0.87,f=-0.086) USER MOD Single : A 53 ASN : amide:sc= -0.583 X(o=-0.58,f=-0.087) USER MOD Single : A 55 LYS NZ :NH3+ 151:sc= 0.742 (180deg=-0.346!) USER MOD Single : A 59 ASN : amide:sc= -0.0613 X(o=-0.061,f=-0.49) USER MOD ----------------------------------------------------------------- ATOM 111 N LYS A 8 -2.941 -4.474 12.327 1.00 0.00 N ATOM 112 CA LYS A 8 -4.121 -5.378 12.258 1.00 0.00 C ATOM 113 C LYS A 8 -3.891 -6.397 11.125 1.00 0.00 C ATOM 114 O LYS A 8 -4.329 -7.558 11.181 1.00 0.00 O ATOM 115 CB LYS A 8 -5.412 -4.575 11.947 1.00 0.00 C ATOM 116 CG LYS A 8 -5.781 -3.395 12.881 1.00 0.00 C ATOM 117 CD LYS A 8 -7.000 -2.671 12.331 1.00 0.00 C ATOM 118 CE LYS A 8 -7.510 -1.596 13.281 1.00 0.00 C ATOM 119 NZ LYS A 8 -7.970 -2.167 14.564 1.00 0.00 N ATOM 0 HA LYS A 8 -4.240 -5.879 13.219 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -5.325 -4.183 10.934 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -6.248 -5.275 11.948 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -5.987 -3.764 13.886 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -4.941 -2.705 12.961 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -6.748 -2.216 11.373 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -7.794 -3.393 12.142 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -6.717 -0.872 13.469 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -8.330 -1.055 12.810 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -8.549 -1.466 15.068 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -8.539 -3.018 14.381 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -7.146 -2.419 15.147 1.00 0.00 H new ATOM 133 N TYR A 9 -3.213 -5.946 10.122 1.00 0.00 N ATOM 134 CA TYR A 9 -2.854 -6.711 8.998 1.00 0.00 C ATOM 135 C TYR A 9 -1.354 -6.435 8.813 1.00 0.00 C ATOM 136 O TYR A 9 -0.679 -6.033 9.764 1.00 0.00 O ATOM 137 CB TYR A 9 -3.658 -6.166 7.803 1.00 0.00 C ATOM 138 CG TYR A 9 -3.896 -7.169 6.715 1.00 0.00 C ATOM 139 CD1 TYR A 9 -3.154 -8.319 6.665 1.00 0.00 C ATOM 140 CD2 TYR A 9 -4.891 -6.974 5.768 1.00 0.00 C ATOM 141 CE1 TYR A 9 -3.368 -9.268 5.710 1.00 0.00 C ATOM 142 CE2 TYR A 9 -5.137 -7.922 4.790 1.00 0.00 C ATOM 143 CZ TYR A 9 -4.362 -9.078 4.765 1.00 0.00 C ATOM 144 OH TYR A 9 -4.592 -10.052 3.807 1.00 0.00 O ATOM 0 H TYR A 9 -2.882 -4.982 10.072 1.00 0.00 H new ATOM 0 HA TYR A 9 -3.051 -7.779 9.094 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -4.620 -5.801 8.163 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -3.129 -5.310 7.384 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -2.380 -8.478 7.401 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -5.482 -6.070 5.794 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -2.765 -10.164 5.691 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -5.917 -7.767 4.059 1.00 0.00 H new ATOM 0 HH TYR A 9 -4.868 -9.627 2.968 1.00 0.00 H new ATOM 154 N ARG A 10 -0.846 -6.605 7.637 1.00 0.00 N ATOM 155 CA ARG A 10 0.479 -6.263 7.368 1.00 0.00 C ATOM 156 C ARG A 10 0.405 -5.200 6.318 1.00 0.00 C ATOM 157 O ARG A 10 -0.251 -5.367 5.306 1.00 0.00 O ATOM 158 CB ARG A 10 1.433 -7.491 7.066 1.00 0.00 C ATOM 159 CG ARG A 10 1.013 -8.469 5.958 1.00 0.00 C ATOM 160 CD ARG A 10 1.195 -7.896 4.569 1.00 0.00 C ATOM 161 NE ARG A 10 0.334 -8.577 3.614 1.00 0.00 N ATOM 162 CZ ARG A 10 -0.697 -7.998 3.008 1.00 0.00 C ATOM 163 NH1 ARG A 10 -0.860 -6.685 3.096 1.00 0.00 N ATOM 164 NH2 ARG A 10 -1.559 -8.731 2.307 1.00 0.00 N ATOM 0 H ARG A 10 -1.356 -6.989 6.842 1.00 0.00 H new ATOM 0 HA ARG A 10 0.981 -5.871 8.253 1.00 0.00 H new ATOM 0 HB2 ARG A 10 2.416 -7.096 6.809 1.00 0.00 H new ATOM 0 HB3 ARG A 10 1.549 -8.060 7.989 1.00 0.00 H new ATOM 0 HG2 ARG A 10 1.597 -9.385 6.048 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -0.033 -8.743 6.099 1.00 0.00 H new ATOM 0 HD2 ARG A 10 0.966 -6.830 4.577 1.00 0.00 H new ATOM 0 HD3 ARG A 10 2.236 -7.996 4.263 1.00 0.00 H new ATOM 0 HE ARG A 10 0.533 -9.554 3.398 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -0.195 -6.123 3.628 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -1.650 -6.237 2.632 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -1.429 -9.740 2.234 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -2.350 -8.284 1.843 1.00 0.00 H new ATOM 178 N THR A 11 0.913 -4.100 6.613 1.00 0.00 N ATOM 179 CA THR A 11 0.789 -2.979 5.755 1.00 0.00 C ATOM 180 C THR A 11 1.961 -2.928 4.756 1.00 0.00 C ATOM 181 O THR A 11 3.038 -3.489 5.019 1.00 0.00 O ATOM 182 CB THR A 11 0.697 -1.699 6.626 1.00 0.00 C ATOM 183 OG1 THR A 11 1.793 -1.676 7.555 1.00 0.00 O ATOM 184 CG2 THR A 11 -0.598 -1.678 7.427 1.00 0.00 C ATOM 0 H THR A 11 1.441 -3.924 7.468 1.00 0.00 H new ATOM 0 HA THR A 11 -0.119 -3.057 5.158 1.00 0.00 H new ATOM 0 HB THR A 11 0.728 -0.835 5.962 1.00 0.00 H new ATOM 0 HG1 THR A 11 1.738 -0.867 8.106 1.00 0.00 H new ATOM 0 HG21 THR A 11 -0.638 -0.771 8.029 1.00 0.00 H new ATOM 0 HG22 THR A 11 -1.448 -1.699 6.745 1.00 0.00 H new ATOM 0 HG23 THR A 11 -0.636 -2.549 8.081 1.00 0.00 H new ATOM 192 N PRO A 12 1.751 -2.291 3.587 1.00 0.00 N ATOM 193 CA PRO A 12 2.764 -2.186 2.538 1.00 0.00 C ATOM 194 C PRO A 12 4.005 -1.462 3.016 1.00 0.00 C ATOM 195 O PRO A 12 3.947 -0.593 3.899 1.00 0.00 O ATOM 196 CB PRO A 12 2.074 -1.349 1.453 1.00 0.00 C ATOM 197 CG PRO A 12 0.988 -0.646 2.175 1.00 0.00 C ATOM 198 CD PRO A 12 0.516 -1.618 3.194 1.00 0.00 C ATOM 0 HA PRO A 12 3.097 -3.168 2.202 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.767 -0.645 0.992 1.00 0.00 H new ATOM 0 HB3 PRO A 12 1.680 -1.978 0.655 1.00 0.00 H new ATOM 0 HG2 PRO A 12 1.352 0.270 2.641 1.00 0.00 H new ATOM 0 HG3 PRO A 12 0.183 -0.361 1.498 1.00 0.00 H new ATOM 0 HD2 PRO A 12 0.039 -1.121 4.038 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -0.213 -2.316 2.782 1.00 0.00 H new ATOM 206 N ASN A 13 5.110 -1.827 2.465 1.00 0.00 N ATOM 207 CA ASN A 13 6.356 -1.201 2.785 1.00 0.00 C ATOM 208 C ASN A 13 6.669 -0.212 1.695 1.00 0.00 C ATOM 209 O ASN A 13 7.084 -0.589 0.591 1.00 0.00 O ATOM 210 CB ASN A 13 7.506 -2.229 2.932 1.00 0.00 C ATOM 211 CG ASN A 13 7.394 -3.232 4.131 1.00 0.00 C ATOM 212 OD1 ASN A 13 8.424 -3.642 4.668 1.00 0.00 O ATOM 213 ND2 ASN A 13 6.183 -3.677 4.546 1.00 0.00 N ATOM 0 H ASN A 13 5.181 -2.574 1.774 1.00 0.00 H new ATOM 0 HA ASN A 13 6.266 -0.700 3.749 1.00 0.00 H new ATOM 0 HB2 ASN A 13 7.569 -2.805 2.009 1.00 0.00 H new ATOM 0 HB3 ASN A 13 8.443 -1.681 3.031 1.00 0.00 H new ATOM 0 HD21 ASN A 13 6.122 -4.354 5.306 1.00 0.00 H new ATOM 0 HD22 ASN A 13 5.333 -3.335 4.098 1.00 0.00 H new ATOM 220 N CYS A 14 6.435 1.048 1.977 1.00 0.00 N ATOM 221 CA CYS A 14 6.664 2.105 1.013 1.00 0.00 C ATOM 222 C CYS A 14 8.166 2.429 0.982 1.00 0.00 C ATOM 223 O CYS A 14 8.649 3.358 1.615 1.00 0.00 O ATOM 224 CB CYS A 14 5.816 3.359 1.353 1.00 0.00 C ATOM 225 SG CYS A 14 5.893 4.729 0.140 1.00 0.00 S ATOM 0 H CYS A 14 6.082 1.371 2.877 1.00 0.00 H new ATOM 0 HA CYS A 14 6.352 1.773 0.023 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.776 3.052 1.460 1.00 0.00 H new ATOM 0 HB3 CYS A 14 6.138 3.739 2.323 1.00 0.00 H new ATOM 230 N SER A 15 8.890 1.530 0.384 1.00 0.00 N ATOM 231 CA SER A 15 10.321 1.624 0.163 1.00 0.00 C ATOM 232 C SER A 15 10.563 0.955 -1.177 1.00 0.00 C ATOM 233 O SER A 15 11.662 0.512 -1.523 1.00 0.00 O ATOM 234 CB SER A 15 11.046 0.864 1.280 1.00 0.00 C ATOM 235 OG SER A 15 10.614 1.323 2.564 1.00 0.00 O ATOM 0 H SER A 15 8.490 0.667 0.016 1.00 0.00 H new ATOM 0 HA SER A 15 10.684 2.652 0.165 1.00 0.00 H new ATOM 0 HB2 SER A 15 10.852 -0.204 1.186 1.00 0.00 H new ATOM 0 HB3 SER A 15 12.123 1.002 1.182 1.00 0.00 H new ATOM 0 HG SER A 15 11.086 0.826 3.265 1.00 0.00 H new ATOM 241 N GLN A 16 9.509 0.957 -1.932 1.00 0.00 N ATOM 242 CA GLN A 16 9.378 0.307 -3.158 1.00 0.00 C ATOM 243 C GLN A 16 8.633 1.297 -4.015 1.00 0.00 C ATOM 244 O GLN A 16 8.203 2.340 -3.490 1.00 0.00 O ATOM 245 CB GLN A 16 8.534 -0.964 -2.917 1.00 0.00 C ATOM 246 CG GLN A 16 8.289 -1.875 -4.168 1.00 0.00 C ATOM 247 CD GLN A 16 7.390 -3.075 -3.815 1.00 0.00 C ATOM 248 OE1 GLN A 16 7.388 -3.530 -2.674 1.00 0.00 O ATOM 249 NE2 GLN A 16 6.653 -3.626 -4.772 1.00 0.00 N ATOM 0 H GLN A 16 8.662 1.459 -1.667 1.00 0.00 H new ATOM 0 HA GLN A 16 10.318 0.008 -3.621 1.00 0.00 H new ATOM 0 HB2 GLN A 16 9.025 -1.561 -2.148 1.00 0.00 H new ATOM 0 HB3 GLN A 16 7.566 -0.662 -2.517 1.00 0.00 H new ATOM 0 HG2 GLN A 16 7.824 -1.290 -4.962 1.00 0.00 H new ATOM 0 HG3 GLN A 16 9.244 -2.233 -4.553 1.00 0.00 H new ATOM 0 HE21 GLN A 16 6.666 -3.236 -5.714 1.00 0.00 H new ATOM 0 HE22 GLN A 16 6.074 -4.440 -4.565 1.00 0.00 H new ATOM 258 N TYR A 17 8.498 0.992 -5.277 1.00 0.00 N ATOM 259 CA TYR A 17 7.773 1.779 -6.256 1.00 0.00 C ATOM 260 C TYR A 17 8.576 2.967 -6.682 1.00 0.00 C ATOM 261 O TYR A 17 8.552 4.010 -6.041 1.00 0.00 O ATOM 262 CB TYR A 17 6.382 2.209 -5.764 1.00 0.00 C ATOM 263 CG TYR A 17 5.579 1.036 -5.380 1.00 0.00 C ATOM 264 CD1 TYR A 17 5.327 0.075 -6.312 1.00 0.00 C ATOM 265 CD2 TYR A 17 5.129 0.856 -4.079 1.00 0.00 C ATOM 266 CE1 TYR A 17 4.637 -1.043 -5.999 1.00 0.00 C ATOM 267 CE2 TYR A 17 4.429 -0.267 -3.732 1.00 0.00 C ATOM 268 CZ TYR A 17 4.178 -1.230 -4.706 1.00 0.00 C ATOM 269 OH TYR A 17 3.467 -2.366 -4.393 1.00 0.00 O ATOM 0 H TYR A 17 8.908 0.148 -5.677 1.00 0.00 H new ATOM 0 HA TYR A 17 7.613 1.133 -7.119 1.00 0.00 H new ATOM 0 HB2 TYR A 17 6.484 2.881 -4.912 1.00 0.00 H new ATOM 0 HB3 TYR A 17 5.869 2.765 -6.549 1.00 0.00 H new ATOM 0 HD1 TYR A 17 5.686 0.210 -7.322 1.00 0.00 H new ATOM 0 HD2 TYR A 17 5.334 1.610 -3.333 1.00 0.00 H new ATOM 0 HE1 TYR A 17 4.444 -1.789 -6.755 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.077 -0.404 -2.720 1.00 0.00 H new ATOM 0 HH TYR A 17 3.218 -2.346 -3.445 1.00 0.00 H new ATOM 279 N ARG A 18 9.335 2.810 -7.713 1.00 0.00 N ATOM 280 CA ARG A 18 10.117 3.900 -8.202 1.00 0.00 C ATOM 281 C ARG A 18 9.320 4.569 -9.304 1.00 0.00 C ATOM 282 O ARG A 18 9.320 4.120 -10.452 1.00 0.00 O ATOM 283 CB ARG A 18 11.482 3.421 -8.720 1.00 0.00 C ATOM 284 CG ARG A 18 12.616 4.457 -8.642 1.00 0.00 C ATOM 285 CD ARG A 18 12.330 5.747 -9.411 1.00 0.00 C ATOM 286 NE ARG A 18 13.447 6.698 -9.338 1.00 0.00 N ATOM 287 CZ ARG A 18 13.358 8.029 -9.583 1.00 0.00 C ATOM 288 NH1 ARG A 18 12.191 8.592 -9.849 1.00 0.00 N ATOM 289 NH2 ARG A 18 14.447 8.782 -9.537 1.00 0.00 N ATOM 0 H ARG A 18 9.432 1.939 -8.235 1.00 0.00 H new ATOM 0 HA ARG A 18 10.323 4.606 -7.398 1.00 0.00 H new ATOM 0 HB2 ARG A 18 11.778 2.539 -8.152 1.00 0.00 H new ATOM 0 HB3 ARG A 18 11.369 3.108 -9.758 1.00 0.00 H new ATOM 0 HG2 ARG A 18 12.800 4.702 -7.596 1.00 0.00 H new ATOM 0 HG3 ARG A 18 13.531 4.010 -9.030 1.00 0.00 H new ATOM 0 HD2 ARG A 18 12.127 5.508 -10.455 1.00 0.00 H new ATOM 0 HD3 ARG A 18 11.431 6.215 -9.010 1.00 0.00 H new ATOM 0 HE ARG A 18 14.363 6.328 -9.083 1.00 0.00 H new ATOM 0 HH11 ARG A 18 11.344 8.024 -9.872 1.00 0.00 H new ATOM 0 HH12 ARG A 18 12.138 9.594 -10.031 1.00 0.00 H new ATOM 0 HH21 ARG A 18 15.350 8.361 -9.318 1.00 0.00 H new ATOM 0 HH22 ARG A 18 14.383 9.783 -9.721 1.00 0.00 H new ATOM 303 N LEU A 19 8.579 5.559 -8.934 1.00 0.00 N ATOM 304 CA LEU A 19 7.778 6.305 -9.861 1.00 0.00 C ATOM 305 C LEU A 19 8.567 7.427 -10.486 1.00 0.00 C ATOM 306 O LEU A 19 9.612 7.814 -9.969 1.00 0.00 O ATOM 307 CB LEU A 19 6.539 6.881 -9.163 1.00 0.00 C ATOM 308 CG LEU A 19 5.315 5.984 -9.093 1.00 0.00 C ATOM 309 CD1 LEU A 19 5.556 4.730 -8.269 1.00 0.00 C ATOM 310 CD2 LEU A 19 4.125 6.752 -8.575 1.00 0.00 C ATOM 0 H LEU A 19 8.508 5.881 -7.969 1.00 0.00 H new ATOM 0 HA LEU A 19 7.464 5.618 -10.647 1.00 0.00 H new ATOM 0 HB2 LEU A 19 6.818 7.155 -8.146 1.00 0.00 H new ATOM 0 HB3 LEU A 19 6.257 7.801 -9.675 1.00 0.00 H new ATOM 0 HG LEU A 19 5.103 5.652 -10.109 1.00 0.00 H new ATOM 0 HD11 LEU A 19 4.649 4.126 -8.252 1.00 0.00 H new ATOM 0 HD12 LEU A 19 6.368 4.154 -8.712 1.00 0.00 H new ATOM 0 HD13 LEU A 19 5.824 5.010 -7.250 1.00 0.00 H new ATOM 0 HD21 LEU A 19 3.258 6.093 -8.532 1.00 0.00 H new ATOM 0 HD22 LEU A 19 4.343 7.131 -7.577 1.00 0.00 H new ATOM 0 HD23 LEU A 19 3.913 7.588 -9.242 1.00 0.00 H new ATOM 322 N PRO A 20 8.103 7.944 -11.644 1.00 0.00 N ATOM 323 CA PRO A 20 8.679 9.146 -12.261 1.00 0.00 C ATOM 324 C PRO A 20 8.183 10.401 -11.544 1.00 0.00 C ATOM 325 O PRO A 20 8.615 11.517 -11.830 1.00 0.00 O ATOM 326 CB PRO A 20 8.119 9.109 -13.680 1.00 0.00 C ATOM 327 CG PRO A 20 6.822 8.396 -13.561 1.00 0.00 C ATOM 328 CD PRO A 20 7.024 7.359 -12.490 1.00 0.00 C ATOM 0 HA PRO A 20 9.768 9.167 -12.220 1.00 0.00 H new ATOM 0 HB2 PRO A 20 7.982 10.115 -14.077 1.00 0.00 H new ATOM 0 HB3 PRO A 20 8.795 8.588 -14.358 1.00 0.00 H new ATOM 0 HG2 PRO A 20 6.020 9.084 -13.293 1.00 0.00 H new ATOM 0 HG3 PRO A 20 6.542 7.932 -14.507 1.00 0.00 H new ATOM 0 HD2 PRO A 20 6.112 7.189 -11.918 1.00 0.00 H new ATOM 0 HD3 PRO A 20 7.320 6.398 -12.911 1.00 0.00 H new ATOM 336 N GLY A 21 7.271 10.184 -10.633 1.00 0.00 N ATOM 337 CA GLY A 21 6.671 11.219 -9.855 1.00 0.00 C ATOM 338 C GLY A 21 5.374 10.714 -9.296 1.00 0.00 C ATOM 339 O GLY A 21 5.301 10.292 -8.134 1.00 0.00 O ATOM 0 H GLY A 21 6.920 9.253 -10.411 1.00 0.00 H new ATOM 0 HA2 GLY A 21 7.339 11.519 -9.047 1.00 0.00 H new ATOM 0 HA3 GLY A 21 6.498 12.102 -10.471 1.00 0.00 H new ATOM 343 N CYS A 22 4.388 10.676 -10.142 1.00 0.00 N ATOM 344 CA CYS A 22 3.074 10.200 -9.806 1.00 0.00 C ATOM 345 C CYS A 22 2.639 9.025 -10.734 1.00 0.00 C ATOM 346 O CYS A 22 3.390 8.667 -11.650 1.00 0.00 O ATOM 347 CB CYS A 22 2.075 11.373 -9.695 1.00 0.00 C ATOM 348 SG CYS A 22 2.120 12.198 -8.048 1.00 0.00 S ATOM 0 H CYS A 22 4.475 10.983 -11.111 1.00 0.00 H new ATOM 0 HA CYS A 22 3.089 9.757 -8.810 1.00 0.00 H new ATOM 0 HB2 CYS A 22 2.296 12.107 -10.470 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.067 11.004 -9.884 1.00 0.00 H new ATOM 353 N PRO A 23 1.459 8.367 -10.489 1.00 0.00 N ATOM 354 CA PRO A 23 1.078 7.111 -11.146 1.00 0.00 C ATOM 355 C PRO A 23 0.837 7.133 -12.626 1.00 0.00 C ATOM 356 O PRO A 23 0.570 8.171 -13.264 1.00 0.00 O ATOM 357 CB PRO A 23 -0.211 6.705 -10.454 1.00 0.00 C ATOM 358 CG PRO A 23 -0.186 7.459 -9.206 1.00 0.00 C ATOM 359 CD PRO A 23 0.384 8.764 -9.569 1.00 0.00 C ATOM 0 HA PRO A 23 1.924 6.431 -11.052 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -1.085 6.956 -11.056 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -0.247 5.631 -10.272 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -1.187 7.567 -8.788 1.00 0.00 H new ATOM 0 HG3 PRO A 23 0.421 6.957 -8.453 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -0.349 9.413 -10.049 1.00 0.00 H new ATOM 0 HD3 PRO A 23 0.765 9.302 -8.701 1.00 0.00 H new ATOM 367 N ARG A 24 0.920 5.948 -13.138 1.00 0.00 N ATOM 368 CA ARG A 24 0.621 5.610 -14.481 1.00 0.00 C ATOM 369 C ARG A 24 -0.408 4.490 -14.380 1.00 0.00 C ATOM 370 O ARG A 24 -1.059 4.355 -13.333 1.00 0.00 O ATOM 371 CB ARG A 24 1.882 5.151 -15.231 1.00 0.00 C ATOM 372 CG ARG A 24 2.974 6.205 -15.332 1.00 0.00 C ATOM 373 CD ARG A 24 2.461 7.456 -16.025 1.00 0.00 C ATOM 374 NE ARG A 24 3.489 8.488 -16.137 1.00 0.00 N ATOM 375 CZ ARG A 24 3.301 9.782 -15.854 1.00 0.00 C ATOM 376 NH1 ARG A 24 2.142 10.197 -15.355 1.00 0.00 N ATOM 377 NH2 ARG A 24 4.276 10.648 -16.060 1.00 0.00 N ATOM 0 H ARG A 24 1.218 5.142 -12.589 1.00 0.00 H new ATOM 0 HA ARG A 24 0.239 6.461 -15.045 1.00 0.00 H new ATOM 0 HB2 ARG A 24 2.288 4.272 -14.730 1.00 0.00 H new ATOM 0 HB3 ARG A 24 1.599 4.842 -16.237 1.00 0.00 H new ATOM 0 HG2 ARG A 24 3.333 6.459 -14.335 1.00 0.00 H new ATOM 0 HG3 ARG A 24 3.824 5.802 -15.883 1.00 0.00 H new ATOM 0 HD2 ARG A 24 2.101 7.196 -17.020 1.00 0.00 H new ATOM 0 HD3 ARG A 24 1.610 7.852 -15.471 1.00 0.00 H new ATOM 0 HE ARG A 24 4.416 8.202 -16.453 1.00 0.00 H new ATOM 0 HH11 ARG A 24 1.391 9.528 -15.186 1.00 0.00 H new ATOM 0 HH12 ARG A 24 2.003 11.185 -15.141 1.00 0.00 H new ATOM 0 HH21 ARG A 24 5.170 10.330 -16.434 1.00 0.00 H new ATOM 0 HH22 ARG A 24 4.135 11.635 -15.845 1.00 0.00 H new ATOM 391 N HIS A 25 -0.577 3.700 -15.393 1.00 0.00 N ATOM 392 CA HIS A 25 -1.583 2.654 -15.314 1.00 0.00 C ATOM 393 C HIS A 25 -1.020 1.324 -14.830 1.00 0.00 C ATOM 394 O HIS A 25 -0.555 0.497 -15.620 1.00 0.00 O ATOM 395 CB HIS A 25 -2.477 2.508 -16.584 1.00 0.00 C ATOM 396 CG HIS A 25 -1.774 2.286 -17.901 1.00 0.00 C ATOM 397 ND1 HIS A 25 -1.257 1.074 -18.298 1.00 0.00 N ATOM 398 CD2 HIS A 25 -1.536 3.137 -18.919 1.00 0.00 C ATOM 399 CE1 HIS A 25 -0.734 1.193 -19.496 1.00 0.00 C ATOM 400 NE2 HIS A 25 -0.890 2.434 -19.898 1.00 0.00 N ATOM 0 H HIS A 25 -0.054 3.744 -16.268 1.00 0.00 H new ATOM 0 HA HIS A 25 -2.269 3.001 -14.541 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -3.161 1.675 -16.422 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -3.086 3.408 -16.674 1.00 0.00 H new ATOM 0 HD1 HIS A 25 -1.277 0.216 -17.747 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -1.806 4.182 -18.955 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -0.256 0.404 -20.057 1.00 0.00 H new ATOM 409 N PHE A 26 -0.996 1.172 -13.525 1.00 0.00 N ATOM 410 CA PHE A 26 -0.584 -0.056 -12.865 1.00 0.00 C ATOM 411 C PHE A 26 -0.971 0.016 -11.395 1.00 0.00 C ATOM 412 O PHE A 26 -0.672 1.002 -10.725 1.00 0.00 O ATOM 413 CB PHE A 26 0.949 -0.352 -13.032 1.00 0.00 C ATOM 414 CG PHE A 26 1.910 0.685 -12.457 1.00 0.00 C ATOM 415 CD1 PHE A 26 2.304 1.785 -13.202 1.00 0.00 C ATOM 416 CD2 PHE A 26 2.424 0.540 -11.172 1.00 0.00 C ATOM 417 CE1 PHE A 26 3.184 2.717 -12.679 1.00 0.00 C ATOM 418 CE2 PHE A 26 3.300 1.465 -10.646 1.00 0.00 C ATOM 419 CZ PHE A 26 3.682 2.555 -11.402 1.00 0.00 C ATOM 0 H PHE A 26 -1.267 1.911 -12.876 1.00 0.00 H new ATOM 0 HA PHE A 26 -1.102 -0.887 -13.344 1.00 0.00 H new ATOM 0 HB2 PHE A 26 1.164 -1.313 -12.564 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.161 -0.461 -14.096 1.00 0.00 H new ATOM 0 HD1 PHE A 26 1.920 1.917 -14.203 1.00 0.00 H new ATOM 0 HD2 PHE A 26 2.131 -0.312 -10.577 1.00 0.00 H new ATOM 0 HE1 PHE A 26 3.481 3.571 -13.270 1.00 0.00 H new ATOM 0 HE2 PHE A 26 3.686 1.337 -9.646 1.00 0.00 H new ATOM 0 HZ PHE A 26 4.370 3.281 -10.994 1.00 0.00 H new ATOM 429 N ASN A 27 -1.666 -0.988 -10.900 1.00 0.00 N ATOM 430 CA ASN A 27 -2.035 -1.027 -9.502 1.00 0.00 C ATOM 431 C ASN A 27 -1.732 -2.422 -8.915 1.00 0.00 C ATOM 432 O ASN A 27 -2.610 -3.294 -8.869 1.00 0.00 O ATOM 433 CB ASN A 27 -3.568 -0.553 -9.208 1.00 0.00 C ATOM 434 CG ASN A 27 -3.779 0.958 -9.324 1.00 0.00 C ATOM 435 OD1 ASN A 27 -4.855 1.419 -9.714 1.00 0.00 O ATOM 436 ND2 ASN A 27 -2.784 1.733 -8.987 1.00 0.00 N ATOM 0 H ASN A 27 -1.986 -1.788 -11.446 1.00 0.00 H new ATOM 0 HA ASN A 27 -1.419 -0.288 -8.990 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -4.235 -1.058 -9.906 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -3.852 -0.875 -8.206 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -2.885 2.746 -9.043 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -1.905 1.325 -8.668 1.00 0.00 H new ATOM 443 N PRO A 28 -0.445 -2.660 -8.561 1.00 0.00 N ATOM 444 CA PRO A 28 0.014 -3.880 -7.901 1.00 0.00 C ATOM 445 C PRO A 28 -0.833 -4.382 -6.743 1.00 0.00 C ATOM 446 O PRO A 28 -1.208 -5.547 -6.705 1.00 0.00 O ATOM 447 CB PRO A 28 1.390 -3.505 -7.373 1.00 0.00 C ATOM 448 CG PRO A 28 1.907 -2.512 -8.347 1.00 0.00 C ATOM 449 CD PRO A 28 0.707 -1.817 -8.946 1.00 0.00 C ATOM 0 HA PRO A 28 -0.022 -4.700 -8.618 1.00 0.00 H new ATOM 0 HB2 PRO A 28 1.328 -3.082 -6.370 1.00 0.00 H new ATOM 0 HB3 PRO A 28 2.042 -4.376 -7.311 1.00 0.00 H new ATOM 0 HG2 PRO A 28 2.563 -1.794 -7.855 1.00 0.00 H new ATOM 0 HG3 PRO A 28 2.496 -3.002 -9.122 1.00 0.00 H new ATOM 0 HD2 PRO A 28 0.603 -0.803 -8.560 1.00 0.00 H new ATOM 0 HD3 PRO A 28 0.795 -1.738 -10.030 1.00 0.00 H new ATOM 457 N VAL A 29 -1.177 -3.512 -5.844 1.00 0.00 N ATOM 458 CA VAL A 29 -1.726 -3.940 -4.595 1.00 0.00 C ATOM 459 C VAL A 29 -3.214 -3.715 -4.470 1.00 0.00 C ATOM 460 O VAL A 29 -3.834 -2.994 -5.255 1.00 0.00 O ATOM 461 CB VAL A 29 -0.929 -3.399 -3.381 1.00 0.00 C ATOM 462 CG1 VAL A 29 0.451 -4.071 -3.327 1.00 0.00 C ATOM 463 CG2 VAL A 29 -0.758 -1.881 -3.455 1.00 0.00 C ATOM 0 H VAL A 29 -1.087 -2.502 -5.952 1.00 0.00 H new ATOM 0 HA VAL A 29 -1.608 -5.024 -4.585 1.00 0.00 H new ATOM 0 HB VAL A 29 -1.492 -3.633 -2.477 1.00 0.00 H new ATOM 0 HG11 VAL A 29 1.009 -3.688 -2.472 1.00 0.00 H new ATOM 0 HG12 VAL A 29 0.327 -5.149 -3.226 1.00 0.00 H new ATOM 0 HG13 VAL A 29 0.998 -3.853 -4.244 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -0.195 -1.536 -2.588 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -0.219 -1.620 -4.366 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -1.738 -1.404 -3.464 1.00 0.00 H new ATOM 473 N CYS A 30 -3.764 -4.302 -3.467 1.00 0.00 N ATOM 474 CA CYS A 30 -5.166 -4.390 -3.298 1.00 0.00 C ATOM 475 C CYS A 30 -5.586 -3.645 -2.068 1.00 0.00 C ATOM 476 O CYS A 30 -4.978 -3.757 -1.038 1.00 0.00 O ATOM 477 CB CYS A 30 -5.526 -5.862 -3.191 1.00 0.00 C ATOM 478 SG CYS A 30 -4.964 -6.827 -4.639 1.00 0.00 S ATOM 0 H CYS A 30 -3.232 -4.747 -2.720 1.00 0.00 H new ATOM 0 HA CYS A 30 -5.685 -3.941 -4.145 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -5.081 -6.277 -2.287 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -6.607 -5.962 -3.089 1.00 0.00 H new ATOM 483 N GLY A 31 -6.573 -2.868 -2.213 1.00 0.00 N ATOM 484 CA GLY A 31 -7.121 -2.060 -1.150 1.00 0.00 C ATOM 485 C GLY A 31 -7.899 -2.787 -0.072 1.00 0.00 C ATOM 486 O GLY A 31 -8.960 -3.310 -0.341 1.00 0.00 O ATOM 0 H GLY A 31 -7.061 -2.753 -3.101 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -6.301 -1.523 -0.674 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -7.776 -1.311 -1.595 1.00 0.00 H new ATOM 490 N SER A 32 -7.387 -2.805 1.177 1.00 0.00 N ATOM 491 CA SER A 32 -8.179 -3.374 2.275 1.00 0.00 C ATOM 492 C SER A 32 -9.156 -2.297 2.715 1.00 0.00 C ATOM 493 O SER A 32 -10.247 -2.567 3.229 1.00 0.00 O ATOM 494 CB SER A 32 -7.285 -3.813 3.449 1.00 0.00 C ATOM 495 OG SER A 32 -8.008 -4.486 4.462 1.00 0.00 O ATOM 0 H SER A 32 -6.468 -2.447 1.439 1.00 0.00 H new ATOM 0 HA SER A 32 -8.705 -4.268 1.939 1.00 0.00 H new ATOM 0 HB2 SER A 32 -6.496 -4.466 3.076 1.00 0.00 H new ATOM 0 HB3 SER A 32 -6.797 -2.937 3.877 1.00 0.00 H new ATOM 0 HG SER A 32 -7.397 -4.745 5.183 1.00 0.00 H new ATOM 501 N ASP A 33 -8.768 -1.057 2.454 1.00 0.00 N ATOM 502 CA ASP A 33 -9.594 0.097 2.740 1.00 0.00 C ATOM 503 C ASP A 33 -10.322 0.549 1.482 1.00 0.00 C ATOM 504 O ASP A 33 -10.587 1.738 1.284 1.00 0.00 O ATOM 505 CB ASP A 33 -8.770 1.225 3.379 1.00 0.00 C ATOM 506 CG ASP A 33 -8.297 0.865 4.777 1.00 0.00 C ATOM 507 OD1 ASP A 33 -9.144 0.695 5.689 1.00 0.00 O ATOM 508 OD2 ASP A 33 -7.093 0.679 4.986 1.00 0.00 O ATOM 0 H ASP A 33 -7.867 -0.827 2.036 1.00 0.00 H new ATOM 0 HA ASP A 33 -10.351 -0.185 3.472 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -7.907 1.444 2.750 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -9.372 2.133 3.423 1.00 0.00 H new ATOM 513 N MET A 34 -10.642 -0.446 0.645 1.00 0.00 N ATOM 514 CA MET A 34 -11.450 -0.306 -0.568 1.00 0.00 C ATOM 515 C MET A 34 -10.835 0.653 -1.587 1.00 0.00 C ATOM 516 O MET A 34 -11.258 1.789 -1.703 1.00 0.00 O ATOM 517 CB MET A 34 -12.900 0.073 -0.212 1.00 0.00 C ATOM 518 CG MET A 34 -13.866 0.106 -1.382 1.00 0.00 C ATOM 519 SD MET A 34 -15.546 0.578 -0.892 1.00 0.00 S ATOM 520 CE MET A 34 -15.938 -0.720 0.292 1.00 0.00 C ATOM 0 H MET A 34 -10.333 -1.405 0.802 1.00 0.00 H new ATOM 0 HA MET A 34 -11.466 -1.279 -1.059 1.00 0.00 H new ATOM 0 HB2 MET A 34 -13.273 -0.637 0.526 1.00 0.00 H new ATOM 0 HB3 MET A 34 -12.896 1.054 0.263 1.00 0.00 H new ATOM 0 HG2 MET A 34 -13.500 0.809 -2.130 1.00 0.00 H new ATOM 0 HG3 MET A 34 -13.892 -0.876 -1.853 1.00 0.00 H new ATOM 0 HE1 MET A 34 -17.019 -0.787 0.413 1.00 0.00 H new ATOM 0 HE2 MET A 34 -15.554 -1.673 -0.072 1.00 0.00 H new ATOM 0 HE3 MET A 34 -15.479 -0.487 1.253 1.00 0.00 H new ATOM 530 N SER A 35 -9.821 0.158 -2.301 1.00 0.00 N ATOM 531 CA SER A 35 -9.035 0.887 -3.331 1.00 0.00 C ATOM 532 C SER A 35 -7.907 -0.014 -3.878 1.00 0.00 C ATOM 533 O SER A 35 -6.965 -0.246 -3.224 1.00 0.00 O ATOM 534 CB SER A 35 -8.355 2.184 -2.780 1.00 0.00 C ATOM 535 OG SER A 35 -9.269 3.200 -2.412 1.00 0.00 O ATOM 0 H SER A 35 -9.502 -0.803 -2.181 1.00 0.00 H new ATOM 0 HA SER A 35 -9.750 1.162 -4.107 1.00 0.00 H new ATOM 0 HB2 SER A 35 -7.748 1.924 -1.913 1.00 0.00 H new ATOM 0 HB3 SER A 35 -7.677 2.576 -3.538 1.00 0.00 H new ATOM 0 HG SER A 35 -10.184 2.852 -2.466 1.00 0.00 H new ATOM 541 N THR A 36 -8.049 -0.542 -5.025 1.00 0.00 N ATOM 542 CA THR A 36 -6.939 -1.256 -5.686 1.00 0.00 C ATOM 543 C THR A 36 -5.912 -0.200 -6.183 1.00 0.00 C ATOM 544 O THR A 36 -6.236 0.658 -7.005 1.00 0.00 O ATOM 545 CB THR A 36 -7.489 -2.076 -6.863 1.00 0.00 C ATOM 546 OG1 THR A 36 -8.579 -2.873 -6.377 1.00 0.00 O ATOM 547 CG2 THR A 36 -6.420 -2.995 -7.445 1.00 0.00 C ATOM 0 H THR A 36 -8.915 -0.515 -5.563 1.00 0.00 H new ATOM 0 HA THR A 36 -6.450 -1.940 -4.992 1.00 0.00 H new ATOM 0 HB THR A 36 -7.815 -1.396 -7.650 1.00 0.00 H new ATOM 0 HG1 THR A 36 -8.948 -3.405 -7.112 1.00 0.00 H new ATOM 0 HG21 THR A 36 -6.840 -3.562 -8.276 1.00 0.00 H new ATOM 0 HG22 THR A 36 -5.581 -2.397 -7.801 1.00 0.00 H new ATOM 0 HG23 THR A 36 -6.074 -3.684 -6.675 1.00 0.00 H new ATOM 555 N TYR A 37 -4.693 -0.276 -5.651 1.00 0.00 N ATOM 556 CA TYR A 37 -3.710 0.804 -5.739 1.00 0.00 C ATOM 557 C TYR A 37 -2.278 0.317 -5.704 1.00 0.00 C ATOM 558 O TYR A 37 -2.017 -0.843 -5.933 1.00 0.00 O ATOM 559 CB TYR A 37 -3.930 1.872 -4.639 1.00 0.00 C ATOM 560 CG TYR A 37 -4.295 1.425 -3.285 1.00 0.00 C ATOM 561 CD1 TYR A 37 -4.089 0.134 -2.824 1.00 0.00 C ATOM 562 CD2 TYR A 37 -4.857 2.336 -2.456 1.00 0.00 C ATOM 563 CE1 TYR A 37 -4.465 -0.220 -1.560 1.00 0.00 C ATOM 564 CE2 TYR A 37 -5.244 2.013 -1.216 1.00 0.00 C ATOM 565 CZ TYR A 37 -5.055 0.724 -0.747 1.00 0.00 C ATOM 566 OH TYR A 37 -5.496 0.372 0.513 1.00 0.00 O ATOM 0 H TYR A 37 -4.357 -1.094 -5.143 1.00 0.00 H new ATOM 0 HA TYR A 37 -3.873 1.260 -6.715 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -3.014 2.458 -4.558 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -4.711 2.548 -4.986 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -3.627 -0.598 -3.470 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -4.997 3.349 -2.804 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -4.302 -1.226 -1.202 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -5.703 2.757 -0.582 1.00 0.00 H new ATOM 0 HH TYR A 37 -6.418 0.681 0.635 1.00 0.00 H new ATOM 576 N ALA A 38 -1.363 1.287 -5.583 1.00 0.00 N ATOM 577 CA ALA A 38 0.066 1.130 -5.275 1.00 0.00 C ATOM 578 C ALA A 38 0.597 2.518 -5.353 1.00 0.00 C ATOM 579 O ALA A 38 -0.151 3.419 -5.144 1.00 0.00 O ATOM 580 CB ALA A 38 0.798 0.166 -6.253 1.00 0.00 C ATOM 0 H ALA A 38 -1.617 2.267 -5.706 1.00 0.00 H new ATOM 0 HA ALA A 38 0.225 0.670 -4.300 1.00 0.00 H new ATOM 0 HB1 ALA A 38 1.849 0.092 -5.973 1.00 0.00 H new ATOM 0 HB2 ALA A 38 0.339 -0.821 -6.202 1.00 0.00 H new ATOM 0 HB3 ALA A 38 0.720 0.551 -7.270 1.00 0.00 H new ATOM 586 N ASN A 39 1.854 2.685 -5.593 1.00 0.00 N ATOM 587 CA ASN A 39 2.463 3.995 -5.844 1.00 0.00 C ATOM 588 C ASN A 39 2.774 4.777 -4.611 1.00 0.00 C ATOM 589 O ASN A 39 2.104 4.675 -3.593 1.00 0.00 O ATOM 590 CB ASN A 39 1.690 4.924 -6.833 1.00 0.00 C ATOM 591 CG ASN A 39 1.214 4.285 -8.117 1.00 0.00 C ATOM 592 OD1 ASN A 39 1.982 4.067 -9.034 1.00 0.00 O ATOM 593 ND2 ASN A 39 -0.088 4.144 -8.237 1.00 0.00 N ATOM 0 H ASN A 39 2.520 1.913 -5.626 1.00 0.00 H new ATOM 0 HA ASN A 39 3.394 3.696 -6.326 1.00 0.00 H new ATOM 0 HB2 ASN A 39 0.824 5.333 -6.313 1.00 0.00 H new ATOM 0 HB3 ASN A 39 2.335 5.765 -7.088 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -0.488 3.841 -9.125 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -0.697 4.337 -7.442 1.00 0.00 H new ATOM 600 N GLU A 40 3.768 5.631 -4.748 1.00 0.00 N ATOM 601 CA GLU A 40 4.151 6.569 -3.709 1.00 0.00 C ATOM 602 C GLU A 40 3.159 7.734 -3.732 1.00 0.00 C ATOM 603 O GLU A 40 3.067 8.524 -2.814 1.00 0.00 O ATOM 604 CB GLU A 40 5.539 7.126 -4.006 1.00 0.00 C ATOM 605 CG GLU A 40 6.607 6.082 -4.249 1.00 0.00 C ATOM 606 CD GLU A 40 7.946 6.711 -4.549 1.00 0.00 C ATOM 607 OE1 GLU A 40 8.138 7.246 -5.661 1.00 0.00 O ATOM 608 OE2 GLU A 40 8.831 6.715 -3.659 1.00 0.00 O ATOM 0 H GLU A 40 4.339 5.695 -5.591 1.00 0.00 H new ATOM 0 HA GLU A 40 4.153 6.067 -2.741 1.00 0.00 H new ATOM 0 HB2 GLU A 40 5.476 7.771 -4.883 1.00 0.00 H new ATOM 0 HB3 GLU A 40 5.849 7.754 -3.171 1.00 0.00 H new ATOM 0 HG2 GLU A 40 6.695 5.441 -3.372 1.00 0.00 H new ATOM 0 HG3 GLU A 40 6.310 5.445 -5.082 1.00 0.00 H new ATOM 615 N CYS A 41 2.367 7.762 -4.771 1.00 0.00 N ATOM 616 CA CYS A 41 1.479 8.867 -5.030 1.00 0.00 C ATOM 617 C CYS A 41 0.054 8.364 -4.981 1.00 0.00 C ATOM 618 O CYS A 41 -0.899 9.131 -4.967 1.00 0.00 O ATOM 619 CB CYS A 41 1.862 9.577 -6.360 1.00 0.00 C ATOM 620 SG CYS A 41 0.875 11.060 -6.853 1.00 0.00 S ATOM 0 H CYS A 41 2.319 7.016 -5.465 1.00 0.00 H new ATOM 0 HA CYS A 41 1.575 9.635 -4.262 1.00 0.00 H new ATOM 0 HB2 CYS A 41 2.908 9.877 -6.292 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.792 8.844 -7.164 1.00 0.00 H new ATOM 625 N THR A 42 -0.095 7.050 -4.908 1.00 0.00 N ATOM 626 CA THR A 42 -1.363 6.515 -4.656 1.00 0.00 C ATOM 627 C THR A 42 -1.377 5.957 -3.241 1.00 0.00 C ATOM 628 O THR A 42 -2.074 6.515 -2.413 1.00 0.00 O ATOM 629 CB THR A 42 -1.858 5.507 -5.690 1.00 0.00 C ATOM 630 OG1 THR A 42 -1.692 6.061 -6.980 1.00 0.00 O ATOM 631 CG2 THR A 42 -3.331 5.210 -5.474 1.00 0.00 C ATOM 0 H THR A 42 0.654 6.367 -5.022 1.00 0.00 H new ATOM 0 HA THR A 42 -2.084 7.327 -4.748 1.00 0.00 H new ATOM 0 HB THR A 42 -1.288 4.583 -5.590 1.00 0.00 H new ATOM 0 HG1 THR A 42 -2.274 5.593 -7.615 1.00 0.00 H new ATOM 0 HG21 THR A 42 -3.670 4.490 -6.219 1.00 0.00 H new ATOM 0 HG22 THR A 42 -3.476 4.796 -4.476 1.00 0.00 H new ATOM 0 HG23 THR A 42 -3.906 6.131 -5.572 1.00 0.00 H new ATOM 639 N LEU A 43 -0.509 4.937 -2.884 1.00 0.00 N ATOM 640 CA LEU A 43 -0.614 4.481 -1.452 1.00 0.00 C ATOM 641 C LEU A 43 0.029 5.360 -0.572 1.00 0.00 C ATOM 642 O LEU A 43 -0.444 5.599 0.405 1.00 0.00 O ATOM 643 CB LEU A 43 0.013 3.194 -1.038 1.00 0.00 C ATOM 644 CG LEU A 43 -0.657 1.991 -1.453 1.00 0.00 C ATOM 645 CD1 LEU A 43 0.156 0.768 -1.073 1.00 0.00 C ATOM 646 CD2 LEU A 43 -1.980 1.949 -0.796 1.00 0.00 C ATOM 0 H LEU A 43 0.179 4.473 -3.478 1.00 0.00 H new ATOM 0 HA LEU A 43 -1.700 4.405 -1.401 1.00 0.00 H new ATOM 0 HB2 LEU A 43 1.031 3.169 -1.428 1.00 0.00 H new ATOM 0 HB3 LEU A 43 0.088 3.185 0.049 1.00 0.00 H new ATOM 0 HG LEU A 43 -0.774 1.989 -2.537 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -0.368 -0.132 -1.396 1.00 0.00 H new ATOM 0 HD12 LEU A 43 1.131 0.814 -1.558 1.00 0.00 H new ATOM 0 HD13 LEU A 43 0.290 0.742 0.008 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -2.507 1.043 -1.097 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -1.849 1.950 0.286 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -2.561 2.822 -1.092 1.00 0.00 H new ATOM 658 N CYS A 44 1.165 5.767 -0.888 1.00 0.00 N ATOM 659 CA CYS A 44 1.926 6.502 0.094 1.00 0.00 C ATOM 660 C CYS A 44 1.300 7.861 0.464 1.00 0.00 C ATOM 661 O CYS A 44 1.433 8.328 1.598 1.00 0.00 O ATOM 662 CB CYS A 44 3.388 6.496 -0.256 1.00 0.00 C ATOM 663 SG CYS A 44 4.009 4.802 -0.623 1.00 0.00 S ATOM 0 H CYS A 44 1.617 5.628 -1.792 1.00 0.00 H new ATOM 0 HA CYS A 44 1.870 5.979 1.049 1.00 0.00 H new ATOM 0 HB2 CYS A 44 3.555 7.138 -1.121 1.00 0.00 H new ATOM 0 HB3 CYS A 44 3.959 6.919 0.570 1.00 0.00 H new ATOM 668 N MET A 45 0.516 8.413 -0.443 1.00 0.00 N ATOM 669 CA MET A 45 -0.279 9.598 -0.122 1.00 0.00 C ATOM 670 C MET A 45 -1.427 9.140 0.738 1.00 0.00 C ATOM 671 O MET A 45 -1.748 9.728 1.786 1.00 0.00 O ATOM 672 CB MET A 45 -0.808 10.239 -1.390 1.00 0.00 C ATOM 673 CG MET A 45 0.282 10.749 -2.259 1.00 0.00 C ATOM 674 SD MET A 45 1.172 12.118 -1.515 1.00 0.00 S ATOM 675 CE MET A 45 2.378 12.433 -2.788 1.00 0.00 C ATOM 0 H MET A 45 0.408 8.070 -1.398 1.00 0.00 H new ATOM 0 HA MET A 45 0.329 10.339 0.397 1.00 0.00 H new ATOM 0 HB2 MET A 45 -1.400 9.510 -1.943 1.00 0.00 H new ATOM 0 HB3 MET A 45 -1.476 11.060 -1.129 1.00 0.00 H new ATOM 0 HG2 MET A 45 0.980 9.940 -2.473 1.00 0.00 H new ATOM 0 HG3 MET A 45 -0.138 11.069 -3.213 1.00 0.00 H new ATOM 0 HE1 MET A 45 3.019 13.261 -2.485 1.00 0.00 H new ATOM 0 HE2 MET A 45 2.986 11.541 -2.942 1.00 0.00 H new ATOM 0 HE3 MET A 45 1.868 12.689 -3.717 1.00 0.00 H new ATOM 685 N LYS A 46 -2.029 8.060 0.286 1.00 0.00 N ATOM 686 CA LYS A 46 -3.075 7.365 0.986 1.00 0.00 C ATOM 687 C LYS A 46 -2.659 6.965 2.363 1.00 0.00 C ATOM 688 O LYS A 46 -3.419 7.121 3.302 1.00 0.00 O ATOM 689 CB LYS A 46 -3.400 6.074 0.273 1.00 0.00 C ATOM 690 CG LYS A 46 -4.792 5.916 -0.275 1.00 0.00 C ATOM 691 CD LYS A 46 -5.100 6.745 -1.557 1.00 0.00 C ATOM 692 CE LYS A 46 -5.184 8.250 -1.305 1.00 0.00 C ATOM 693 NZ LYS A 46 -5.559 9.016 -2.513 1.00 0.00 N ATOM 0 H LYS A 46 -1.792 7.632 -0.609 1.00 0.00 H new ATOM 0 HA LYS A 46 -3.922 8.050 1.025 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -2.698 5.960 -0.553 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -3.215 5.252 0.964 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -4.961 4.862 -0.495 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -5.504 6.198 0.500 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -4.326 6.552 -2.300 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -6.043 6.403 -1.983 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -5.914 8.441 -0.519 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -4.221 8.606 -0.939 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -5.600 10.029 -2.283 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -4.850 8.859 -3.258 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -6.491 8.699 -2.850 1.00 0.00 H new ATOM 707 N ILE A 47 -1.482 6.430 2.484 1.00 0.00 N ATOM 708 CA ILE A 47 -1.142 5.808 3.650 1.00 0.00 C ATOM 709 C ILE A 47 -0.885 6.827 4.775 1.00 0.00 C ATOM 710 O ILE A 47 -1.152 6.566 5.958 1.00 0.00 O ATOM 711 CB ILE A 47 -0.001 4.764 3.497 1.00 0.00 C ATOM 712 CG1 ILE A 47 -0.134 3.740 4.604 1.00 0.00 C ATOM 713 CG2 ILE A 47 1.383 5.424 3.546 1.00 0.00 C ATOM 714 CD1 ILE A 47 0.889 2.618 4.567 1.00 0.00 C ATOM 0 H ILE A 47 -0.761 6.431 1.762 1.00 0.00 H new ATOM 0 HA ILE A 47 -2.008 5.216 3.945 1.00 0.00 H new ATOM 0 HB ILE A 47 -0.092 4.283 2.523 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -0.055 4.252 5.563 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -1.132 3.303 4.557 1.00 0.00 H new ATOM 0 HG21 ILE A 47 2.154 4.661 3.436 1.00 0.00 H new ATOM 0 HG22 ILE A 47 1.470 6.148 2.736 1.00 0.00 H new ATOM 0 HG23 ILE A 47 1.510 5.933 4.502 1.00 0.00 H new ATOM 0 HD11 ILE A 47 0.712 1.936 5.399 1.00 0.00 H new ATOM 0 HD12 ILE A 47 0.799 2.074 3.627 1.00 0.00 H new ATOM 0 HD13 ILE A 47 1.892 3.037 4.649 1.00 0.00 H new ATOM 726 N ARG A 48 -0.368 7.995 4.359 1.00 0.00 N ATOM 727 CA ARG A 48 -0.070 9.095 5.254 1.00 0.00 C ATOM 728 C ARG A 48 -1.370 9.598 5.876 1.00 0.00 C ATOM 729 O ARG A 48 -1.411 9.874 7.073 1.00 0.00 O ATOM 730 CB ARG A 48 0.647 10.182 4.428 1.00 0.00 C ATOM 731 CG ARG A 48 1.027 11.484 5.135 1.00 0.00 C ATOM 732 CD ARG A 48 1.875 11.275 6.372 1.00 0.00 C ATOM 733 NE ARG A 48 2.669 12.480 6.705 1.00 0.00 N ATOM 734 CZ ARG A 48 2.200 13.678 7.137 1.00 0.00 C ATOM 735 NH1 ARG A 48 0.899 13.922 7.231 1.00 0.00 N ATOM 736 NH2 ARG A 48 3.055 14.648 7.421 1.00 0.00 N ATOM 0 H ARG A 48 -0.148 8.191 3.382 1.00 0.00 H new ATOM 0 HA ARG A 48 0.581 8.792 6.074 1.00 0.00 H new ATOM 0 HB2 ARG A 48 1.558 9.745 4.020 1.00 0.00 H new ATOM 0 HB3 ARG A 48 0.008 10.435 3.582 1.00 0.00 H new ATOM 0 HG2 ARG A 48 1.568 12.123 4.437 1.00 0.00 H new ATOM 0 HG3 ARG A 48 0.117 12.016 5.414 1.00 0.00 H new ATOM 0 HD2 ARG A 48 1.232 11.019 7.214 1.00 0.00 H new ATOM 0 HD3 ARG A 48 2.545 10.430 6.215 1.00 0.00 H new ATOM 0 HE ARG A 48 3.680 12.401 6.598 1.00 0.00 H new ATOM 0 HH11 ARG A 48 0.225 13.200 6.976 1.00 0.00 H new ATOM 0 HH12 ARG A 48 0.573 14.831 7.559 1.00 0.00 H new ATOM 0 HH21 ARG A 48 4.057 14.492 7.314 1.00 0.00 H new ATOM 0 HH22 ARG A 48 2.711 15.552 7.746 1.00 0.00 H new ATOM 750 N GLU A 49 -2.435 9.660 5.044 1.00 0.00 N ATOM 751 CA GLU A 49 -3.831 9.926 5.488 1.00 0.00 C ATOM 752 C GLU A 49 -4.723 10.166 4.290 1.00 0.00 C ATOM 753 O GLU A 49 -5.807 10.759 4.406 1.00 0.00 O ATOM 754 CB GLU A 49 -3.970 11.120 6.453 1.00 0.00 C ATOM 755 CG GLU A 49 -3.719 12.511 5.841 1.00 0.00 C ATOM 756 CD GLU A 49 -2.300 12.785 5.432 1.00 0.00 C ATOM 757 OE1 GLU A 49 -1.530 13.278 6.267 1.00 0.00 O ATOM 758 OE2 GLU A 49 -1.941 12.538 4.263 1.00 0.00 O ATOM 0 H GLU A 49 -2.353 9.526 4.036 1.00 0.00 H new ATOM 0 HA GLU A 49 -4.136 9.035 6.036 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -4.975 11.106 6.876 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -3.274 10.977 7.280 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -4.360 12.627 4.967 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -4.024 13.268 6.563 1.00 0.00 H new ATOM 765 N GLY A 50 -4.314 9.677 3.144 1.00 0.00 N ATOM 766 CA GLY A 50 -5.171 9.807 2.003 1.00 0.00 C ATOM 767 C GLY A 50 -6.307 8.860 2.194 1.00 0.00 C ATOM 768 O GLY A 50 -7.393 9.044 1.651 1.00 0.00 O ATOM 0 H GLY A 50 -3.425 9.203 2.983 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -5.535 10.830 1.910 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -4.628 9.577 1.086 1.00 0.00 H new ATOM 772 N GLY A 51 -6.043 7.810 2.967 1.00 0.00 N ATOM 773 CA GLY A 51 -7.101 6.995 3.394 1.00 0.00 C ATOM 774 C GLY A 51 -7.024 6.738 4.877 1.00 0.00 C ATOM 775 O GLY A 51 -7.673 7.397 5.689 1.00 0.00 O ATOM 0 H GLY A 51 -5.115 7.533 3.288 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -8.051 7.472 3.153 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -7.074 6.048 2.856 1.00 0.00 H new ATOM 779 N HIS A 52 -6.145 5.871 5.208 1.00 0.00 N ATOM 780 CA HIS A 52 -6.039 5.254 6.475 1.00 0.00 C ATOM 781 C HIS A 52 -4.589 4.875 6.520 1.00 0.00 C ATOM 782 O HIS A 52 -3.854 5.231 5.592 1.00 0.00 O ATOM 783 CB HIS A 52 -6.965 3.996 6.424 1.00 0.00 C ATOM 784 CG HIS A 52 -7.144 3.209 7.691 1.00 0.00 C ATOM 785 ND1 HIS A 52 -8.159 3.437 8.581 1.00 0.00 N ATOM 786 CD2 HIS A 52 -6.460 2.157 8.180 1.00 0.00 C ATOM 787 CE1 HIS A 52 -8.089 2.566 9.558 1.00 0.00 C ATOM 788 NE2 HIS A 52 -7.063 1.776 9.338 1.00 0.00 N ATOM 0 H HIS A 52 -5.430 5.551 4.555 1.00 0.00 H new ATOM 0 HA HIS A 52 -6.327 5.851 7.340 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -7.950 4.318 6.087 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -6.573 3.322 5.663 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -5.590 1.699 7.733 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -8.761 2.508 10.401 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -6.767 1.005 9.936 1.00 0.00 H new ATOM 797 N ASN A 53 -4.147 4.211 7.519 1.00 0.00 N ATOM 798 CA ASN A 53 -2.874 3.548 7.392 1.00 0.00 C ATOM 799 C ASN A 53 -3.131 2.284 6.612 1.00 0.00 C ATOM 800 O ASN A 53 -3.504 1.254 7.189 1.00 0.00 O ATOM 801 CB ASN A 53 -2.190 3.240 8.731 1.00 0.00 C ATOM 802 CG ASN A 53 -1.622 4.485 9.450 1.00 0.00 C ATOM 803 OD1 ASN A 53 -1.535 4.498 10.675 1.00 0.00 O ATOM 804 ND2 ASN A 53 -1.240 5.554 8.713 1.00 0.00 N ATOM 0 H ASN A 53 -4.619 4.103 8.417 1.00 0.00 H new ATOM 0 HA ASN A 53 -2.176 4.213 6.883 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -2.907 2.749 9.389 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -1.380 2.532 8.558 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -0.873 6.387 9.174 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -1.319 5.527 7.696 1.00 0.00 H new ATOM 811 N ILE A 54 -3.077 2.438 5.290 1.00 0.00 N ATOM 812 CA ILE A 54 -3.336 1.393 4.320 1.00 0.00 C ATOM 813 C ILE A 54 -2.734 0.084 4.665 1.00 0.00 C ATOM 814 O ILE A 54 -1.539 -0.030 4.945 1.00 0.00 O ATOM 815 CB ILE A 54 -2.920 1.793 2.847 1.00 0.00 C ATOM 816 CG1 ILE A 54 -4.056 2.617 2.144 1.00 0.00 C ATOM 817 CG2 ILE A 54 -2.637 0.517 2.036 1.00 0.00 C ATOM 818 CD1 ILE A 54 -4.589 3.806 2.892 1.00 0.00 C ATOM 0 H ILE A 54 -2.842 3.331 4.856 1.00 0.00 H new ATOM 0 HA ILE A 54 -4.419 1.278 4.357 1.00 0.00 H new ATOM 0 HB ILE A 54 -2.026 2.414 2.896 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -3.680 2.962 1.181 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -4.888 1.943 1.939 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -2.350 0.788 1.020 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -1.827 -0.040 2.506 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -3.534 -0.102 2.007 1.00 0.00 H new ATOM 0 HD11 ILE A 54 -5.367 4.289 2.301 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -5.007 3.479 3.844 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -3.780 4.514 3.074 1.00 0.00 H new ATOM 830 N LYS A 55 -3.571 -0.901 4.640 1.00 0.00 N ATOM 831 CA LYS A 55 -3.131 -2.206 4.652 1.00 0.00 C ATOM 832 C LYS A 55 -3.589 -2.670 3.332 1.00 0.00 C ATOM 833 O LYS A 55 -4.762 -2.510 3.013 1.00 0.00 O ATOM 834 CB LYS A 55 -3.760 -3.102 5.749 1.00 0.00 C ATOM 835 CG LYS A 55 -4.495 -2.418 6.902 1.00 0.00 C ATOM 836 CD LYS A 55 -5.914 -2.027 6.504 1.00 0.00 C ATOM 837 CE LYS A 55 -6.674 -1.426 7.667 1.00 0.00 C ATOM 838 NZ LYS A 55 -8.082 -1.154 7.320 1.00 0.00 N ATOM 0 H LYS A 55 -4.585 -0.793 4.611 1.00 0.00 H new ATOM 0 HA LYS A 55 -2.062 -2.262 4.856 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -4.460 -3.782 5.264 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -2.966 -3.714 6.176 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -4.528 -3.087 7.762 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -3.944 -1.529 7.210 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -5.878 -1.311 5.683 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -6.445 -2.906 6.137 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -6.634 -2.106 8.518 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -6.191 -0.500 7.977 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -8.670 -1.222 8.175 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -8.162 -0.197 6.920 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -8.408 -1.850 6.620 1.00 0.00 H new ATOM 852 N ILE A 56 -2.707 -3.077 2.503 1.00 0.00 N ATOM 853 CA ILE A 56 -3.142 -3.612 1.285 1.00 0.00 C ATOM 854 C ILE A 56 -3.776 -4.952 1.630 1.00 0.00 C ATOM 855 O ILE A 56 -3.226 -5.695 2.441 1.00 0.00 O ATOM 856 CB ILE A 56 -1.996 -3.788 0.285 1.00 0.00 C ATOM 857 CG1 ILE A 56 -0.910 -4.722 0.822 1.00 0.00 C ATOM 858 CG2 ILE A 56 -1.443 -2.432 -0.107 1.00 0.00 C ATOM 859 CD1 ILE A 56 0.374 -4.740 0.039 1.00 0.00 C ATOM 0 H ILE A 56 -1.697 -3.049 2.645 1.00 0.00 H new ATOM 0 HA ILE A 56 -3.848 -2.939 0.798 1.00 0.00 H new ATOM 0 HB ILE A 56 -2.388 -4.268 -0.612 1.00 0.00 H new ATOM 0 HG12 ILE A 56 -0.685 -4.436 1.849 1.00 0.00 H new ATOM 0 HG13 ILE A 56 -1.310 -5.735 0.854 1.00 0.00 H new ATOM 0 HG21 ILE A 56 -0.628 -2.563 -0.819 1.00 0.00 H new ATOM 0 HG22 ILE A 56 -2.232 -1.836 -0.565 1.00 0.00 H new ATOM 0 HG23 ILE A 56 -1.071 -1.920 0.781 1.00 0.00 H new ATOM 0 HD11 ILE A 56 1.074 -5.434 0.504 1.00 0.00 H new ATOM 0 HD12 ILE A 56 0.172 -5.060 -0.983 1.00 0.00 H new ATOM 0 HD13 ILE A 56 0.807 -3.740 0.028 1.00 0.00 H new ATOM 871 N ILE A 57 -4.921 -5.239 1.113 1.00 0.00 N ATOM 872 CA ILE A 57 -5.592 -6.470 1.475 1.00 0.00 C ATOM 873 C ILE A 57 -4.842 -7.609 0.891 1.00 0.00 C ATOM 874 O ILE A 57 -4.551 -8.616 1.527 1.00 0.00 O ATOM 875 CB ILE A 57 -7.084 -6.481 1.061 1.00 0.00 C ATOM 876 CG1 ILE A 57 -7.802 -7.712 1.541 1.00 0.00 C ATOM 877 CG2 ILE A 57 -7.307 -6.258 -0.426 1.00 0.00 C ATOM 878 CD1 ILE A 57 -9.281 -7.752 1.184 1.00 0.00 C ATOM 0 H ILE A 57 -5.420 -4.654 0.443 1.00 0.00 H new ATOM 0 HA ILE A 57 -5.598 -6.560 2.561 1.00 0.00 H new ATOM 0 HB ILE A 57 -7.523 -5.621 1.567 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -7.314 -8.591 1.119 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -7.699 -7.779 2.624 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -8.375 -6.279 -0.641 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -6.898 -5.290 -0.714 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -6.808 -7.045 -0.991 1.00 0.00 H new ATOM 0 HD11 ILE A 57 -9.723 -8.672 1.567 1.00 0.00 H new ATOM 0 HD12 ILE A 57 -9.786 -6.894 1.629 1.00 0.00 H new ATOM 0 HD13 ILE A 57 -9.395 -7.718 0.100 1.00 0.00 H new ATOM 890 N ARG A 58 -4.460 -7.380 -0.267 1.00 0.00 N ATOM 891 CA ARG A 58 -3.680 -8.230 -0.984 1.00 0.00 C ATOM 892 C ARG A 58 -2.486 -7.541 -1.407 1.00 0.00 C ATOM 893 O ARG A 58 -2.514 -6.370 -1.784 1.00 0.00 O ATOM 894 CB ARG A 58 -4.402 -8.999 -2.061 1.00 0.00 C ATOM 895 CG ARG A 58 -5.299 -10.061 -1.506 1.00 0.00 C ATOM 896 CD ARG A 58 -4.479 -11.174 -0.924 1.00 0.00 C ATOM 897 NE ARG A 58 -4.023 -12.111 -1.956 1.00 0.00 N ATOM 898 CZ ARG A 58 -3.339 -13.233 -1.703 1.00 0.00 C ATOM 899 NH1 ARG A 58 -2.798 -13.429 -0.501 1.00 0.00 N ATOM 900 NH2 ARG A 58 -3.166 -14.140 -2.660 1.00 0.00 N ATOM 0 H ARG A 58 -4.705 -6.529 -0.773 1.00 0.00 H new ATOM 0 HA ARG A 58 -3.372 -9.043 -0.327 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -4.992 -8.308 -2.662 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -3.671 -9.457 -2.727 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -5.947 -9.637 -0.739 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -5.947 -10.449 -2.292 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -3.616 -10.757 -0.405 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -5.069 -11.710 -0.181 1.00 0.00 H new ATOM 0 HE ARG A 58 -4.241 -11.894 -2.928 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -2.905 -12.723 0.228 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -2.277 -14.285 -0.310 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -3.555 -13.981 -3.589 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -2.644 -14.994 -2.465 1.00 0.00 H new ATOM 914 N ASN A 59 -1.448 -8.253 -1.328 1.00 0.00 N ATOM 915 CA ASN A 59 -0.143 -7.726 -1.468 1.00 0.00 C ATOM 916 C ASN A 59 0.299 -7.709 -2.927 1.00 0.00 C ATOM 917 O ASN A 59 1.474 -7.477 -3.237 1.00 0.00 O ATOM 918 CB ASN A 59 0.782 -8.584 -0.639 1.00 0.00 C ATOM 919 CG ASN A 59 1.015 -9.974 -1.230 1.00 0.00 C ATOM 920 OD1 ASN A 59 0.227 -10.891 -1.002 1.00 0.00 O ATOM 921 ND2 ASN A 59 2.093 -10.148 -1.951 1.00 0.00 N ATOM 0 H ASN A 59 -1.470 -9.258 -1.158 1.00 0.00 H new ATOM 0 HA ASN A 59 -0.121 -6.692 -1.124 1.00 0.00 H new ATOM 0 HB2 ASN A 59 1.741 -8.076 -0.536 1.00 0.00 H new ATOM 0 HB3 ASN A 59 0.367 -8.689 0.363 1.00 0.00 H new ATOM 0 HD21 ASN A 59 2.301 -11.066 -2.344 1.00 0.00 H new ATOM 0 HD22 ASN A 59 2.725 -9.366 -2.120 1.00 0.00 H new ATOM 928 N GLY A 60 -0.640 -7.933 -3.802 1.00 0.00 N ATOM 929 CA GLY A 60 -0.356 -8.034 -5.195 1.00 0.00 C ATOM 930 C GLY A 60 -1.365 -8.930 -5.883 1.00 0.00 C ATOM 931 O GLY A 60 -2.174 -8.455 -6.666 1.00 0.00 O ATOM 0 H GLY A 60 -1.625 -8.050 -3.563 1.00 0.00 H new ATOM 0 HA2 GLY A 60 -0.374 -7.043 -5.648 1.00 0.00 H new ATOM 0 HA3 GLY A 60 0.649 -8.432 -5.339 1.00 0.00 H new ATOM 935 N PRO A 61 -1.348 -10.248 -5.592 1.00 0.00 N ATOM 936 CA PRO A 61 -2.273 -11.213 -6.194 1.00 0.00 C ATOM 937 C PRO A 61 -3.762 -10.971 -5.872 1.00 0.00 C ATOM 938 O PRO A 61 -4.234 -11.218 -4.742 1.00 0.00 O ATOM 939 CB PRO A 61 -1.812 -12.567 -5.647 1.00 0.00 C ATOM 940 CG PRO A 61 -1.020 -12.243 -4.434 1.00 0.00 C ATOM 941 CD PRO A 61 -0.384 -10.920 -4.698 1.00 0.00 C ATOM 0 HA PRO A 61 -2.236 -11.136 -7.281 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -2.662 -13.205 -5.404 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -1.210 -13.104 -6.380 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -1.658 -12.200 -3.552 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -0.266 -13.007 -4.245 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -0.231 -10.357 -3.777 1.00 0.00 H new ATOM 0 HD3 PRO A 61 0.592 -11.031 -5.170 1.00 0.00 H new ATOM 949 N CYS A 62 -4.445 -10.445 -6.856 1.00 0.00 N ATOM 950 CA CYS A 62 -5.877 -10.245 -6.877 1.00 0.00 C ATOM 951 C CYS A 62 -6.324 -10.521 -8.280 1.00 0.00 C ATOM 952 O CYS A 62 -5.925 -9.754 -9.188 1.00 0.00 O ATOM 953 CB CYS A 62 -6.300 -8.814 -6.482 1.00 0.00 C ATOM 954 SG CYS A 62 -6.203 -8.424 -4.711 1.00 0.00 S ATOM 955 OXT CYS A 62 -6.983 -11.549 -8.519 1.00 0.00 O ATOM 0 H CYS A 62 -3.994 -10.126 -7.714 1.00 0.00 H new ATOM 0 HA CYS A 62 -6.336 -10.909 -6.145 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -5.674 -8.107 -7.026 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -7.325 -8.653 -6.815 1.00 0.00 H new