USER MOD reduce.3.24.130724 H: found=0, std=0, add=249, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 249 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 9 GLN : amide:sc= 0.338 K(o=0.34,f=-7!) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HD1:sc= 0.119 K(o=0.12,f=-3.4) USER MOD Single : A 22 ASN : amide:sc= -0.0537 X(o=-0.054,f=-0.18) USER MOD Single : A 24 ASN : amide:sc= 0.553 K(o=0.55,f=-6.6!) USER MOD Single : A 27 GLN : amide:sc= -0.158 X(o=-0.16,f=-0.16) USER MOD Single : A 29 ASN : amide:sc= 0.832 K(o=0.83,f=0) USER MOD Single : A 31 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.103) USER MOD Single : A 33 LYS NZ :NH3+ 161:sc= -0.162 (180deg=-0.73) USER MOD Single : A 34 SER OG : rot 70:sc= 0.872 USER MOD ----------------------------------------------------------------- ATOM 54 N GLN A 9 -6.135 9.356 -0.559 1.00 0.00 N ATOM 55 CA GLN A 9 -5.756 8.731 -1.816 1.00 0.00 C ATOM 56 C GLN A 9 -4.603 7.781 -1.506 1.00 0.00 C ATOM 57 O GLN A 9 -4.713 6.579 -1.737 1.00 0.00 O ATOM 58 CB GLN A 9 -5.409 9.818 -2.848 1.00 0.00 C ATOM 59 CG GLN A 9 -5.192 9.280 -4.272 1.00 0.00 C ATOM 60 CD GLN A 9 -3.771 8.794 -4.566 1.00 0.00 C ATOM 61 OE1 GLN A 9 -2.857 8.945 -3.760 1.00 0.00 O ATOM 62 NE2 GLN A 9 -3.578 8.210 -5.749 1.00 0.00 N ATOM 0 HA GLN A 9 -6.566 8.154 -2.262 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -6.211 10.556 -2.867 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -4.506 10.337 -2.525 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -5.885 8.456 -4.443 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -5.447 10.065 -4.984 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -4.358 8.100 -6.397 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -2.650 7.874 -6.006 1.00 0.00 H new ATOM 71 N CYS A 10 -3.517 8.321 -0.938 1.00 0.00 N ATOM 72 CA CYS A 10 -2.420 7.541 -0.385 1.00 0.00 C ATOM 73 C CYS A 10 -2.946 6.634 0.725 1.00 0.00 C ATOM 74 O CYS A 10 -2.606 5.455 0.759 1.00 0.00 O ATOM 75 CB CYS A 10 -1.324 8.482 0.123 1.00 0.00 C ATOM 76 SG CYS A 10 -0.424 9.314 -1.209 1.00 0.00 S ATOM 0 H CYS A 10 -3.381 9.328 -0.852 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.984 6.907 -1.158 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.772 9.233 0.774 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.619 7.914 0.730 1.00 0.00 H new ATOM 81 N GLN A 11 -3.794 7.177 1.610 1.00 0.00 N ATOM 82 CA GLN A 11 -4.503 6.429 2.641 1.00 0.00 C ATOM 83 C GLN A 11 -5.204 5.200 2.053 1.00 0.00 C ATOM 84 O GLN A 11 -5.030 4.090 2.554 1.00 0.00 O ATOM 85 CB GLN A 11 -5.512 7.370 3.313 1.00 0.00 C ATOM 86 CG GLN A 11 -6.334 6.691 4.414 1.00 0.00 C ATOM 87 CD GLN A 11 -7.305 7.678 5.057 1.00 0.00 C ATOM 88 OE1 GLN A 11 -7.158 8.026 6.226 1.00 0.00 O ATOM 89 NE2 GLN A 11 -8.305 8.132 4.297 1.00 0.00 N ATOM 0 H GLN A 11 -4.007 8.175 1.623 1.00 0.00 H new ATOM 0 HA GLN A 11 -3.791 6.062 3.380 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -4.978 8.219 3.739 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -6.189 7.766 2.556 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -6.888 5.851 3.994 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -5.666 6.285 5.174 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -8.393 7.819 3.330 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -8.980 8.792 4.683 1.00 0.00 H new ATOM 98 N ARG A 12 -5.998 5.402 0.994 1.00 0.00 N ATOM 99 CA ARG A 12 -6.771 4.344 0.355 1.00 0.00 C ATOM 100 C ARG A 12 -5.848 3.301 -0.280 1.00 0.00 C ATOM 101 O ARG A 12 -6.126 2.108 -0.187 1.00 0.00 O ATOM 102 CB ARG A 12 -7.740 4.940 -0.679 1.00 0.00 C ATOM 103 CG ARG A 12 -9.057 5.430 -0.060 1.00 0.00 C ATOM 104 CD ARG A 12 -8.871 6.549 0.971 1.00 0.00 C ATOM 105 NE ARG A 12 -10.161 7.024 1.484 1.00 0.00 N ATOM 106 CZ ARG A 12 -11.004 7.854 0.845 1.00 0.00 C ATOM 107 NH1 ARG A 12 -10.705 8.355 -0.362 1.00 0.00 N ATOM 108 NH2 ARG A 12 -12.164 8.186 1.425 1.00 0.00 N ATOM 0 H ARG A 12 -6.119 6.316 0.557 1.00 0.00 H new ATOM 0 HA ARG A 12 -7.362 3.836 1.118 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -7.253 5.772 -1.187 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -7.960 4.188 -1.437 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -9.713 5.785 -0.855 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -9.560 4.589 0.416 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -8.260 6.186 1.798 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -8.331 7.379 0.516 1.00 0.00 H new ATOM 0 HE ARG A 12 -10.443 6.695 2.407 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -9.824 8.108 -0.813 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -11.359 8.983 -0.830 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -12.401 7.810 2.343 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -12.811 8.815 0.949 1.00 0.00 H new ATOM 122 N ARG A 13 -4.753 3.740 -0.912 1.00 0.00 N ATOM 123 CA ARG A 13 -3.756 2.851 -1.494 1.00 0.00 C ATOM 124 C ARG A 13 -3.116 1.970 -0.418 1.00 0.00 C ATOM 125 O ARG A 13 -3.027 0.757 -0.604 1.00 0.00 O ATOM 126 CB ARG A 13 -2.703 3.673 -2.247 1.00 0.00 C ATOM 127 CG ARG A 13 -3.273 4.221 -3.561 1.00 0.00 C ATOM 128 CD ARG A 13 -2.478 5.432 -4.052 1.00 0.00 C ATOM 129 NE ARG A 13 -1.045 5.145 -4.164 1.00 0.00 N ATOM 130 CZ ARG A 13 -0.086 6.076 -4.298 1.00 0.00 C ATOM 131 NH1 ARG A 13 -0.377 7.385 -4.292 1.00 0.00 N ATOM 132 NH2 ARG A 13 1.188 5.694 -4.441 1.00 0.00 N ATOM 0 H ARG A 13 -4.538 4.730 -1.032 1.00 0.00 H new ATOM 0 HA ARG A 13 -4.246 2.186 -2.206 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -2.364 4.498 -1.621 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -1.832 3.052 -2.455 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.255 3.440 -4.321 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -4.316 4.503 -3.418 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -2.861 5.746 -5.023 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -2.627 6.265 -3.365 1.00 0.00 H new ATOM 0 HE ARG A 13 -0.755 4.167 -4.138 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -1.344 7.692 -4.184 1.00 0.00 H new ATOM 0 HH12 ARG A 13 0.368 8.074 -4.395 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.425 4.702 -4.448 1.00 0.00 H new ATOM 0 HH22 ARG A 13 1.922 6.395 -4.543 1.00 0.00 H new ATOM 146 N PHE A 14 -2.682 2.566 0.703 1.00 0.00 N ATOM 147 CA PHE A 14 -2.121 1.833 1.832 1.00 0.00 C ATOM 148 C PHE A 14 -3.113 0.792 2.348 1.00 0.00 C ATOM 149 O PHE A 14 -2.745 -0.366 2.519 1.00 0.00 O ATOM 150 CB PHE A 14 -1.731 2.783 2.974 1.00 0.00 C ATOM 151 CG PHE A 14 -0.443 3.561 2.778 1.00 0.00 C ATOM 152 CD1 PHE A 14 0.782 2.871 2.712 1.00 0.00 C ATOM 153 CD2 PHE A 14 -0.442 4.965 2.880 1.00 0.00 C ATOM 154 CE1 PHE A 14 1.997 3.578 2.743 1.00 0.00 C ATOM 155 CE2 PHE A 14 0.770 5.673 2.851 1.00 0.00 C ATOM 156 CZ PHE A 14 1.990 4.980 2.826 1.00 0.00 C ATOM 0 H PHE A 14 -2.714 3.575 0.846 1.00 0.00 H new ATOM 0 HA PHE A 14 -1.223 1.327 1.478 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -2.543 3.494 3.122 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -1.645 2.201 3.892 1.00 0.00 H new ATOM 0 HD1 PHE A 14 0.789 1.794 2.637 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -1.376 5.499 2.981 1.00 0.00 H new ATOM 0 HE1 PHE A 14 2.935 3.044 2.703 1.00 0.00 H new ATOM 0 HE2 PHE A 14 0.763 6.753 2.848 1.00 0.00 H new ATOM 0 HZ PHE A 14 2.922 5.524 2.871 1.00 0.00 H new ATOM 166 N TYR A 15 -4.361 1.205 2.596 1.00 0.00 N ATOM 167 CA TYR A 15 -5.423 0.341 3.094 1.00 0.00 C ATOM 168 C TYR A 15 -5.642 -0.852 2.156 1.00 0.00 C ATOM 169 O TYR A 15 -5.622 -1.998 2.599 1.00 0.00 O ATOM 170 CB TYR A 15 -6.693 1.180 3.269 1.00 0.00 C ATOM 171 CG TYR A 15 -7.903 0.422 3.778 1.00 0.00 C ATOM 172 CD1 TYR A 15 -8.023 0.117 5.147 1.00 0.00 C ATOM 173 CD2 TYR A 15 -8.941 0.076 2.892 1.00 0.00 C ATOM 174 CE1 TYR A 15 -9.199 -0.479 5.635 1.00 0.00 C ATOM 175 CE2 TYR A 15 -10.104 -0.546 3.377 1.00 0.00 C ATOM 176 CZ TYR A 15 -10.237 -0.818 4.750 1.00 0.00 C ATOM 177 OH TYR A 15 -11.369 -1.412 5.226 1.00 0.00 O ATOM 0 H TYR A 15 -4.661 2.169 2.451 1.00 0.00 H new ATOM 0 HA TYR A 15 -5.143 -0.077 4.061 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -6.478 1.995 3.960 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -6.945 1.633 2.310 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -7.211 0.341 5.823 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -8.843 0.289 1.838 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -9.305 -0.677 6.691 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -10.896 -0.815 2.694 1.00 0.00 H new ATOM 0 HH TYR A 15 -11.987 -1.579 4.484 1.00 0.00 H new ATOM 187 N GLU A 16 -5.836 -0.582 0.860 1.00 0.00 N ATOM 188 CA GLU A 16 -6.036 -1.604 -0.156 1.00 0.00 C ATOM 189 C GLU A 16 -4.878 -2.603 -0.155 1.00 0.00 C ATOM 190 O GLU A 16 -5.109 -3.805 -0.041 1.00 0.00 O ATOM 191 CB GLU A 16 -6.211 -0.931 -1.527 1.00 0.00 C ATOM 192 CG GLU A 16 -6.362 -1.936 -2.678 1.00 0.00 C ATOM 193 CD GLU A 16 -7.508 -2.918 -2.447 1.00 0.00 C ATOM 194 OE1 GLU A 16 -8.664 -2.443 -2.406 1.00 0.00 O ATOM 195 OE2 GLU A 16 -7.210 -4.125 -2.315 1.00 0.00 O ATOM 0 H GLU A 16 -5.858 0.368 0.489 1.00 0.00 H new ATOM 0 HA GLU A 16 -6.941 -2.169 0.068 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -7.089 -0.286 -1.499 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -5.351 -0.290 -1.723 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -6.533 -1.395 -3.609 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -5.431 -2.490 -2.797 1.00 0.00 H new ATOM 202 N ALA A 17 -3.642 -2.103 -0.273 1.00 0.00 N ATOM 203 CA ALA A 17 -2.432 -2.913 -0.280 1.00 0.00 C ATOM 204 C ALA A 17 -2.342 -3.791 0.970 1.00 0.00 C ATOM 205 O ALA A 17 -2.081 -4.986 0.863 1.00 0.00 O ATOM 206 CB ALA A 17 -1.210 -2.002 -0.410 1.00 0.00 C ATOM 0 H ALA A 17 -3.458 -1.104 -0.368 1.00 0.00 H new ATOM 0 HA ALA A 17 -2.463 -3.586 -1.137 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -0.304 -2.608 -0.415 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -1.275 -1.437 -1.340 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -1.180 -1.311 0.433 1.00 0.00 H new ATOM 212 N LEU A 18 -2.572 -3.200 2.149 1.00 0.00 N ATOM 213 CA LEU A 18 -2.520 -3.879 3.438 1.00 0.00 C ATOM 214 C LEU A 18 -3.451 -5.093 3.467 1.00 0.00 C ATOM 215 O LEU A 18 -3.093 -6.125 4.031 1.00 0.00 O ATOM 216 CB LEU A 18 -2.875 -2.881 4.551 1.00 0.00 C ATOM 217 CG LEU A 18 -2.796 -3.455 5.975 1.00 0.00 C ATOM 218 CD1 LEU A 18 -1.391 -3.962 6.321 1.00 0.00 C ATOM 219 CD2 LEU A 18 -3.194 -2.358 6.970 1.00 0.00 C ATOM 0 H LEU A 18 -2.805 -2.210 2.229 1.00 0.00 H new ATOM 0 HA LEU A 18 -1.508 -4.251 3.601 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -2.204 -2.025 4.481 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -3.885 -2.509 4.379 1.00 0.00 H new ATOM 0 HG LEU A 18 -3.475 -4.305 6.033 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -1.387 -4.358 7.337 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.107 -4.750 5.624 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -0.679 -3.139 6.249 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -3.142 -2.751 7.985 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -2.511 -1.514 6.873 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -4.211 -2.028 6.760 1.00 0.00 H new ATOM 231 N HIS A 19 -4.639 -4.968 2.862 1.00 0.00 N ATOM 232 CA HIS A 19 -5.647 -6.020 2.839 1.00 0.00 C ATOM 233 C HIS A 19 -5.693 -6.742 1.486 1.00 0.00 C ATOM 234 O HIS A 19 -6.707 -7.363 1.172 1.00 0.00 O ATOM 235 CB HIS A 19 -7.010 -5.406 3.183 1.00 0.00 C ATOM 236 CG HIS A 19 -6.986 -4.514 4.399 1.00 0.00 C ATOM 237 ND1 HIS A 19 -6.369 -4.868 5.590 1.00 0.00 N ATOM 238 CD2 HIS A 19 -7.452 -3.239 4.599 1.00 0.00 C ATOM 239 CE1 HIS A 19 -6.482 -3.816 6.421 1.00 0.00 C ATOM 240 NE2 HIS A 19 -7.128 -2.790 5.872 1.00 0.00 N ATOM 0 H HIS A 19 -4.925 -4.121 2.371 1.00 0.00 H new ATOM 0 HA HIS A 19 -5.385 -6.774 3.581 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -7.365 -4.830 2.328 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -7.729 -6.209 3.347 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -7.997 -2.663 3.866 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -6.090 -3.805 7.427 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -7.337 -1.883 6.290 1.00 0.00 H new ATOM 248 N ASP A 20 -4.621 -6.674 0.683 1.00 0.00 N ATOM 249 CA ASP A 20 -4.596 -7.264 -0.650 1.00 0.00 C ATOM 250 C ASP A 20 -4.331 -8.773 -0.555 1.00 0.00 C ATOM 251 O ASP A 20 -3.276 -9.158 -0.052 1.00 0.00 O ATOM 252 CB ASP A 20 -3.519 -6.581 -1.498 1.00 0.00 C ATOM 253 CG ASP A 20 -3.477 -7.165 -2.905 1.00 0.00 C ATOM 254 OD1 ASP A 20 -2.750 -8.166 -3.079 1.00 0.00 O ATOM 255 OD2 ASP A 20 -4.177 -6.610 -3.779 1.00 0.00 O ATOM 0 H ASP A 20 -3.752 -6.208 0.945 1.00 0.00 H new ATOM 0 HA ASP A 20 -5.565 -7.115 -1.127 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -3.718 -5.511 -1.551 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -2.546 -6.701 -1.022 1.00 0.00 H new ATOM 260 N PRO A 21 -5.245 -9.634 -1.034 1.00 0.00 N ATOM 261 CA PRO A 21 -5.089 -11.081 -0.977 1.00 0.00 C ATOM 262 C PRO A 21 -4.197 -11.611 -2.107 1.00 0.00 C ATOM 263 O PRO A 21 -3.560 -12.650 -1.944 1.00 0.00 O ATOM 264 CB PRO A 21 -6.511 -11.628 -1.109 1.00 0.00 C ATOM 265 CG PRO A 21 -7.181 -10.614 -2.036 1.00 0.00 C ATOM 266 CD PRO A 21 -6.532 -9.291 -1.626 1.00 0.00 C ATOM 0 HA PRO A 21 -4.601 -11.392 -0.053 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -6.520 -12.632 -1.534 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -7.013 -11.686 -0.143 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -6.999 -10.845 -3.086 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -8.262 -10.593 -1.897 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -6.402 -8.638 -2.489 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -7.158 -8.755 -0.912 1.00 0.00 H new ATOM 274 N ASN A 22 -4.169 -10.917 -3.253 1.00 0.00 N ATOM 275 CA ASN A 22 -3.511 -11.362 -4.477 1.00 0.00 C ATOM 276 C ASN A 22 -2.008 -11.563 -4.281 1.00 0.00 C ATOM 277 O ASN A 22 -1.445 -12.532 -4.790 1.00 0.00 O ATOM 278 CB ASN A 22 -3.773 -10.353 -5.601 1.00 0.00 C ATOM 279 CG ASN A 22 -5.266 -10.110 -5.805 1.00 0.00 C ATOM 280 OD1 ASN A 22 -5.824 -9.170 -5.244 1.00 0.00 O ATOM 281 ND2 ASN A 22 -5.919 -10.958 -6.602 1.00 0.00 N ATOM 0 H ASN A 22 -4.617 -10.006 -3.351 1.00 0.00 H new ATOM 0 HA ASN A 22 -3.931 -12.330 -4.749 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -3.280 -9.410 -5.366 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -3.334 -10.720 -6.529 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -6.919 -10.838 -6.764 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -5.418 -11.726 -7.049 1.00 0.00 H new ATOM 288 N LEU A 23 -1.365 -10.650 -3.547 1.00 0.00 N ATOM 289 CA LEU A 23 0.067 -10.673 -3.291 1.00 0.00 C ATOM 290 C LEU A 23 0.362 -11.487 -2.032 1.00 0.00 C ATOM 291 O LEU A 23 -0.525 -11.727 -1.214 1.00 0.00 O ATOM 292 CB LEU A 23 0.573 -9.233 -3.117 1.00 0.00 C ATOM 293 CG LEU A 23 0.377 -8.340 -4.355 1.00 0.00 C ATOM 294 CD1 LEU A 23 0.871 -6.925 -4.029 1.00 0.00 C ATOM 295 CD2 LEU A 23 1.120 -8.874 -5.585 1.00 0.00 C ATOM 0 H LEU A 23 -1.840 -9.861 -3.108 1.00 0.00 H new ATOM 0 HA LEU A 23 0.578 -11.138 -4.134 1.00 0.00 H new ATOM 0 HB2 LEU A 23 0.058 -8.779 -2.270 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.634 -9.260 -2.867 1.00 0.00 H new ATOM 0 HG LEU A 23 -0.685 -8.333 -4.599 1.00 0.00 H new ATOM 0 HD11 LEU A 23 0.737 -6.283 -4.900 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.300 -6.524 -3.191 1.00 0.00 H new ATOM 0 HD13 LEU A 23 1.928 -6.961 -3.764 1.00 0.00 H new ATOM 0 HD21 LEU A 23 0.949 -8.208 -6.431 1.00 0.00 H new ATOM 0 HD22 LEU A 23 2.188 -8.923 -5.372 1.00 0.00 H new ATOM 0 HD23 LEU A 23 0.752 -9.871 -5.828 1.00 0.00 H new ATOM 307 N ASN A 24 1.627 -11.898 -1.878 1.00 0.00 N ATOM 308 CA ASN A 24 2.139 -12.497 -0.653 1.00 0.00 C ATOM 309 C ASN A 24 2.677 -11.390 0.255 1.00 0.00 C ATOM 310 O ASN A 24 2.634 -10.216 -0.107 1.00 0.00 O ATOM 311 CB ASN A 24 3.220 -13.540 -0.981 1.00 0.00 C ATOM 312 CG ASN A 24 4.544 -12.930 -1.447 1.00 0.00 C ATOM 313 OD1 ASN A 24 4.578 -11.835 -2.001 1.00 0.00 O ATOM 314 ND2 ASN A 24 5.648 -13.642 -1.218 1.00 0.00 N ATOM 0 H ASN A 24 2.328 -11.820 -2.615 1.00 0.00 H new ATOM 0 HA ASN A 24 1.338 -13.017 -0.128 1.00 0.00 H new ATOM 0 HB2 ASN A 24 3.403 -14.151 -0.097 1.00 0.00 H new ATOM 0 HB3 ASN A 24 2.845 -14.207 -1.757 1.00 0.00 H new ATOM 0 HD21 ASN A 24 6.557 -13.280 -1.506 1.00 0.00 H new ATOM 0 HD22 ASN A 24 5.583 -14.549 -0.755 1.00 0.00 H new ATOM 321 N GLU A 25 3.199 -11.768 1.427 1.00 0.00 N ATOM 322 CA GLU A 25 3.771 -10.836 2.388 1.00 0.00 C ATOM 323 C GLU A 25 4.847 -9.960 1.744 1.00 0.00 C ATOM 324 O GLU A 25 4.805 -8.742 1.888 1.00 0.00 O ATOM 325 CB GLU A 25 4.322 -11.614 3.590 1.00 0.00 C ATOM 326 CG GLU A 25 4.828 -10.671 4.687 1.00 0.00 C ATOM 327 CD GLU A 25 5.280 -11.453 5.916 1.00 0.00 C ATOM 328 OE1 GLU A 25 6.460 -11.866 5.926 1.00 0.00 O ATOM 329 OE2 GLU A 25 4.437 -11.626 6.823 1.00 0.00 O ATOM 0 H GLU A 25 3.234 -12.741 1.732 1.00 0.00 H new ATOM 0 HA GLU A 25 2.987 -10.163 2.736 1.00 0.00 H new ATOM 0 HB2 GLU A 25 3.543 -12.259 3.995 1.00 0.00 H new ATOM 0 HB3 GLU A 25 5.135 -12.262 3.263 1.00 0.00 H new ATOM 0 HG2 GLU A 25 5.657 -10.076 4.305 1.00 0.00 H new ATOM 0 HG3 GLU A 25 4.037 -9.974 4.966 1.00 0.00 H new ATOM 336 N GLU A 26 5.804 -10.573 1.040 1.00 0.00 N ATOM 337 CA GLU A 26 6.960 -9.874 0.494 1.00 0.00 C ATOM 338 C GLU A 26 6.537 -8.785 -0.493 1.00 0.00 C ATOM 339 O GLU A 26 6.900 -7.622 -0.324 1.00 0.00 O ATOM 340 CB GLU A 26 7.928 -10.872 -0.159 1.00 0.00 C ATOM 341 CG GLU A 26 8.323 -12.032 0.767 1.00 0.00 C ATOM 342 CD GLU A 26 8.840 -11.544 2.118 1.00 0.00 C ATOM 343 OE1 GLU A 26 10.002 -11.084 2.149 1.00 0.00 O ATOM 344 OE2 GLU A 26 8.063 -11.636 3.093 1.00 0.00 O ATOM 0 H GLU A 26 5.794 -11.572 0.835 1.00 0.00 H new ATOM 0 HA GLU A 26 7.479 -9.381 1.316 1.00 0.00 H new ATOM 0 HB2 GLU A 26 7.468 -11.277 -1.060 1.00 0.00 H new ATOM 0 HB3 GLU A 26 8.828 -10.343 -0.471 1.00 0.00 H new ATOM 0 HG2 GLU A 26 7.460 -12.680 0.923 1.00 0.00 H new ATOM 0 HG3 GLU A 26 9.091 -12.635 0.283 1.00 0.00 H new ATOM 351 N GLN A 27 5.766 -9.161 -1.519 1.00 0.00 N ATOM 352 CA GLN A 27 5.314 -8.235 -2.547 1.00 0.00 C ATOM 353 C GLN A 27 4.358 -7.187 -1.972 1.00 0.00 C ATOM 354 O GLN A 27 4.409 -6.032 -2.385 1.00 0.00 O ATOM 355 CB GLN A 27 4.670 -9.000 -3.710 1.00 0.00 C ATOM 356 CG GLN A 27 5.666 -9.903 -4.452 1.00 0.00 C ATOM 357 CD GLN A 27 6.803 -9.112 -5.093 1.00 0.00 C ATOM 358 OE1 GLN A 27 7.951 -9.214 -4.668 1.00 0.00 O ATOM 359 NE2 GLN A 27 6.488 -8.319 -6.119 1.00 0.00 N ATOM 0 H GLN A 27 5.441 -10.118 -1.655 1.00 0.00 H new ATOM 0 HA GLN A 27 6.184 -7.701 -2.931 1.00 0.00 H new ATOM 0 HB2 GLN A 27 3.849 -9.608 -3.329 1.00 0.00 H new ATOM 0 HB3 GLN A 27 4.239 -8.287 -4.413 1.00 0.00 H new ATOM 0 HG2 GLN A 27 6.081 -10.631 -3.755 1.00 0.00 H new ATOM 0 HG3 GLN A 27 5.138 -10.465 -5.223 1.00 0.00 H new ATOM 0 HE21 GLN A 27 5.522 -8.262 -6.442 1.00 0.00 H new ATOM 0 HE22 GLN A 27 7.213 -7.770 -6.580 1.00 0.00 H new ATOM 368 N ARG A 28 3.498 -7.570 -1.019 1.00 0.00 N ATOM 369 CA ARG A 28 2.602 -6.642 -0.341 1.00 0.00 C ATOM 370 C ARG A 28 3.397 -5.565 0.402 1.00 0.00 C ATOM 371 O ARG A 28 3.109 -4.381 0.246 1.00 0.00 O ATOM 372 CB ARG A 28 1.666 -7.422 0.586 1.00 0.00 C ATOM 373 CG ARG A 28 0.775 -6.504 1.429 1.00 0.00 C ATOM 374 CD ARG A 28 -0.415 -7.269 2.019 1.00 0.00 C ATOM 375 NE ARG A 28 0.001 -8.510 2.690 1.00 0.00 N ATOM 376 CZ ARG A 28 -0.117 -9.759 2.204 1.00 0.00 C ATOM 377 NH1 ARG A 28 -0.666 -9.997 1.005 1.00 0.00 N ATOM 378 NH2 ARG A 28 0.324 -10.792 2.933 1.00 0.00 N ATOM 0 H ARG A 28 3.409 -8.535 -0.701 1.00 0.00 H new ATOM 0 HA ARG A 28 1.988 -6.122 -1.076 1.00 0.00 H new ATOM 0 HB2 ARG A 28 1.038 -8.084 -0.010 1.00 0.00 H new ATOM 0 HB3 ARG A 28 2.259 -8.054 1.247 1.00 0.00 H new ATOM 0 HG2 ARG A 28 1.362 -6.064 2.235 1.00 0.00 H new ATOM 0 HG3 ARG A 28 0.412 -5.681 0.813 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -0.938 -6.631 2.731 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -1.122 -7.507 1.224 1.00 0.00 H new ATOM 0 HE ARG A 28 0.420 -8.414 3.615 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -1.007 -9.221 0.437 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -0.743 -10.954 0.660 1.00 0.00 H new ATOM 0 HH21 ARG A 28 0.745 -10.628 3.848 1.00 0.00 H new ATOM 0 HH22 ARG A 28 0.239 -11.743 2.574 1.00 0.00 H new ATOM 392 N ASN A 29 4.399 -5.965 1.195 1.00 0.00 N ATOM 393 CA ASN A 29 5.275 -5.038 1.904 1.00 0.00 C ATOM 394 C ASN A 29 6.028 -4.137 0.922 1.00 0.00 C ATOM 395 O ASN A 29 6.185 -2.948 1.187 1.00 0.00 O ATOM 396 CB ASN A 29 6.247 -5.793 2.822 1.00 0.00 C ATOM 397 CG ASN A 29 5.613 -6.128 4.172 1.00 0.00 C ATOM 398 OD1 ASN A 29 5.946 -5.514 5.182 1.00 0.00 O ATOM 399 ND2 ASN A 29 4.698 -7.098 4.204 1.00 0.00 N ATOM 0 H ASN A 29 4.622 -6.947 1.360 1.00 0.00 H new ATOM 0 HA ASN A 29 4.653 -4.400 2.532 1.00 0.00 H new ATOM 0 HB2 ASN A 29 6.567 -6.713 2.333 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.140 -5.189 2.980 1.00 0.00 H new ATOM 0 HD21 ASN A 29 4.252 -7.349 5.086 1.00 0.00 H new ATOM 0 HD22 ASN A 29 4.444 -7.588 3.346 1.00 0.00 H new ATOM 406 N ALA A 30 6.479 -4.685 -0.214 1.00 0.00 N ATOM 407 CA ALA A 30 7.101 -3.896 -1.269 1.00 0.00 C ATOM 408 C ALA A 30 6.123 -2.857 -1.832 1.00 0.00 C ATOM 409 O ALA A 30 6.527 -1.733 -2.121 1.00 0.00 O ATOM 410 CB ALA A 30 7.638 -4.812 -2.372 1.00 0.00 C ATOM 0 H ALA A 30 6.421 -5.682 -0.421 1.00 0.00 H new ATOM 0 HA ALA A 30 7.942 -3.351 -0.841 1.00 0.00 H new ATOM 0 HB1 ALA A 30 8.100 -4.208 -3.153 1.00 0.00 H new ATOM 0 HB2 ALA A 30 8.380 -5.491 -1.952 1.00 0.00 H new ATOM 0 HB3 ALA A 30 6.817 -5.389 -2.797 1.00 0.00 H new ATOM 416 N LYS A 31 4.842 -3.220 -1.978 1.00 0.00 N ATOM 417 CA LYS A 31 3.796 -2.327 -2.464 1.00 0.00 C ATOM 418 C LYS A 31 3.585 -1.177 -1.470 1.00 0.00 C ATOM 419 O LYS A 31 3.592 -0.013 -1.864 1.00 0.00 O ATOM 420 CB LYS A 31 2.504 -3.126 -2.717 1.00 0.00 C ATOM 421 CG LYS A 31 1.735 -2.671 -3.965 1.00 0.00 C ATOM 422 CD LYS A 31 1.240 -1.225 -3.874 1.00 0.00 C ATOM 423 CE LYS A 31 0.352 -0.888 -5.075 1.00 0.00 C ATOM 424 NZ LYS A 31 -0.113 0.508 -5.026 1.00 0.00 N ATOM 0 H LYS A 31 4.504 -4.157 -1.757 1.00 0.00 H new ATOM 0 HA LYS A 31 4.097 -1.883 -3.413 1.00 0.00 H new ATOM 0 HB2 LYS A 31 2.754 -4.182 -2.819 1.00 0.00 H new ATOM 0 HB3 LYS A 31 1.854 -3.035 -1.847 1.00 0.00 H new ATOM 0 HG2 LYS A 31 2.379 -2.774 -4.838 1.00 0.00 H new ATOM 0 HG3 LYS A 31 0.882 -3.331 -4.119 1.00 0.00 H new ATOM 0 HD2 LYS A 31 0.681 -1.083 -2.949 1.00 0.00 H new ATOM 0 HD3 LYS A 31 2.091 -0.544 -3.840 1.00 0.00 H new ATOM 0 HE2 LYS A 31 0.907 -1.056 -5.998 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -0.507 -1.559 -5.093 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -0.582 0.749 -5.922 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -0.786 0.622 -4.241 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 0.700 1.140 -4.880 1.00 0.00 H new ATOM 438 N ILE A 32 3.423 -1.502 -0.180 1.00 0.00 N ATOM 439 CA ILE A 32 3.326 -0.533 0.910 1.00 0.00 C ATOM 440 C ILE A 32 4.517 0.431 0.868 1.00 0.00 C ATOM 441 O ILE A 32 4.333 1.644 0.956 1.00 0.00 O ATOM 442 CB ILE A 32 3.226 -1.280 2.258 1.00 0.00 C ATOM 443 CG1 ILE A 32 1.905 -2.060 2.411 1.00 0.00 C ATOM 444 CG2 ILE A 32 3.440 -0.348 3.458 1.00 0.00 C ATOM 445 CD1 ILE A 32 0.675 -1.185 2.672 1.00 0.00 C ATOM 0 H ILE A 32 3.355 -2.469 0.137 1.00 0.00 H new ATOM 0 HA ILE A 32 2.423 0.067 0.794 1.00 0.00 H new ATOM 0 HB ILE A 32 4.038 -2.008 2.247 1.00 0.00 H new ATOM 0 HG12 ILE A 32 1.735 -2.642 1.505 1.00 0.00 H new ATOM 0 HG13 ILE A 32 2.010 -2.770 3.231 1.00 0.00 H new ATOM 0 HG21 ILE A 32 3.360 -0.920 4.382 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.430 0.104 3.396 1.00 0.00 H new ATOM 0 HG23 ILE A 32 2.682 0.436 3.450 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -0.208 -1.817 2.766 1.00 0.00 H new ATOM 0 HD12 ILE A 32 0.818 -0.622 3.594 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.538 -0.492 1.842 1.00 0.00 H new ATOM 457 N LYS A 33 5.733 -0.107 0.721 1.00 0.00 N ATOM 458 CA LYS A 33 6.952 0.681 0.622 1.00 0.00 C ATOM 459 C LYS A 33 6.890 1.632 -0.577 1.00 0.00 C ATOM 460 O LYS A 33 7.203 2.809 -0.432 1.00 0.00 O ATOM 461 CB LYS A 33 8.165 -0.256 0.564 1.00 0.00 C ATOM 462 CG LYS A 33 9.482 0.516 0.727 1.00 0.00 C ATOM 463 CD LYS A 33 10.719 -0.394 0.656 1.00 0.00 C ATOM 464 CE LYS A 33 11.156 -0.971 2.011 1.00 0.00 C ATOM 465 NZ LYS A 33 10.172 -1.902 2.585 1.00 0.00 N ATOM 0 H LYS A 33 5.893 -1.113 0.668 1.00 0.00 H new ATOM 0 HA LYS A 33 7.055 1.307 1.508 1.00 0.00 H new ATOM 0 HB2 LYS A 33 8.083 -1.007 1.349 1.00 0.00 H new ATOM 0 HB3 LYS A 33 8.170 -0.788 -0.387 1.00 0.00 H new ATOM 0 HG2 LYS A 33 9.551 1.276 -0.051 1.00 0.00 H new ATOM 0 HG3 LYS A 33 9.475 1.039 1.684 1.00 0.00 H new ATOM 0 HD2 LYS A 33 10.511 -1.218 -0.027 1.00 0.00 H new ATOM 0 HD3 LYS A 33 11.548 0.171 0.230 1.00 0.00 H new ATOM 0 HE2 LYS A 33 12.108 -1.487 1.889 1.00 0.00 H new ATOM 0 HE3 LYS A 33 11.324 -0.152 2.711 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 10.633 -2.494 3.306 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 9.398 -1.363 3.023 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 9.788 -2.509 1.833 1.00 0.00 H new ATOM 479 N SER A 34 6.477 1.133 -1.750 1.00 0.00 N ATOM 480 CA SER A 34 6.354 1.928 -2.967 1.00 0.00 C ATOM 481 C SER A 34 5.382 3.095 -2.776 1.00 0.00 C ATOM 482 O SER A 34 5.689 4.215 -3.182 1.00 0.00 O ATOM 483 CB SER A 34 5.925 1.046 -4.144 1.00 0.00 C ATOM 484 OG SER A 34 6.863 0.013 -4.357 1.00 0.00 O ATOM 0 H SER A 34 6.217 0.155 -1.876 1.00 0.00 H new ATOM 0 HA SER A 34 7.333 2.350 -3.192 1.00 0.00 H new ATOM 0 HB2 SER A 34 4.943 0.618 -3.946 1.00 0.00 H new ATOM 0 HB3 SER A 34 5.832 1.652 -5.045 1.00 0.00 H new ATOM 0 HG SER A 34 6.810 -0.633 -3.622 1.00 0.00 H new ATOM 490 N ILE A 35 4.223 2.842 -2.151 1.00 0.00 N ATOM 491 CA ILE A 35 3.252 3.883 -1.830 1.00 0.00 C ATOM 492 C ILE A 35 3.915 4.939 -0.944 1.00 0.00 C ATOM 493 O ILE A 35 3.791 6.128 -1.221 1.00 0.00 O ATOM 494 CB ILE A 35 1.989 3.290 -1.173 1.00 0.00 C ATOM 495 CG1 ILE A 35 1.237 2.379 -2.160 1.00 0.00 C ATOM 496 CG2 ILE A 35 1.043 4.414 -0.712 1.00 0.00 C ATOM 497 CD1 ILE A 35 0.314 1.398 -1.429 1.00 0.00 C ATOM 0 H ILE A 35 3.938 1.908 -1.856 1.00 0.00 H new ATOM 0 HA ILE A 35 2.923 4.362 -2.752 1.00 0.00 H new ATOM 0 HB ILE A 35 2.308 2.703 -0.311 1.00 0.00 H new ATOM 0 HG12 ILE A 35 0.650 2.990 -2.846 1.00 0.00 H new ATOM 0 HG13 ILE A 35 1.955 1.824 -2.763 1.00 0.00 H new ATOM 0 HG21 ILE A 35 0.157 3.978 -0.251 1.00 0.00 H new ATOM 0 HG22 ILE A 35 1.555 5.046 0.013 1.00 0.00 H new ATOM 0 HG23 ILE A 35 0.746 5.015 -1.572 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -0.200 0.771 -2.157 1.00 0.00 H new ATOM 0 HD12 ILE A 35 0.905 0.770 -0.763 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -0.420 1.954 -0.846 1.00 0.00 H new ATOM 509 N ARG A 36 4.622 4.511 0.109 1.00 0.00 N ATOM 510 CA ARG A 36 5.299 5.415 1.029 1.00 0.00 C ATOM 511 C ARG A 36 6.348 6.272 0.318 1.00 0.00 C ATOM 512 O ARG A 36 6.434 7.469 0.583 1.00 0.00 O ATOM 513 CB ARG A 36 5.902 4.615 2.190 1.00 0.00 C ATOM 514 CG ARG A 36 6.350 5.540 3.329 1.00 0.00 C ATOM 515 CD ARG A 36 6.856 4.746 4.537 1.00 0.00 C ATOM 516 NE ARG A 36 5.789 3.926 5.131 1.00 0.00 N ATOM 517 CZ ARG A 36 5.624 2.599 4.988 1.00 0.00 C ATOM 518 NH1 ARG A 36 6.450 1.868 4.226 1.00 0.00 N ATOM 519 NH2 ARG A 36 4.608 1.997 5.620 1.00 0.00 N ATOM 0 H ARG A 36 4.737 3.525 0.342 1.00 0.00 H new ATOM 0 HA ARG A 36 4.565 6.111 1.435 1.00 0.00 H new ATOM 0 HB2 ARG A 36 5.167 3.903 2.565 1.00 0.00 H new ATOM 0 HB3 ARG A 36 6.753 4.036 1.832 1.00 0.00 H new ATOM 0 HG2 ARG A 36 7.139 6.201 2.972 1.00 0.00 H new ATOM 0 HG3 ARG A 36 5.517 6.173 3.633 1.00 0.00 H new ATOM 0 HD2 ARG A 36 7.682 4.104 4.231 1.00 0.00 H new ATOM 0 HD3 ARG A 36 7.248 5.433 5.287 1.00 0.00 H new ATOM 0 HE ARG A 36 5.105 4.413 5.710 1.00 0.00 H new ATOM 0 HH11 ARG A 36 7.225 2.317 3.738 1.00 0.00 H new ATOM 0 HH12 ARG A 36 6.303 0.863 4.134 1.00 0.00 H new ATOM 0 HH21 ARG A 36 3.972 2.544 6.200 1.00 0.00 H new ATOM 0 HH22 ARG A 36 4.470 0.991 5.521 1.00 0.00 H new ATOM 533 N ASP A 37 7.133 5.673 -0.586 1.00 0.00 N ATOM 534 CA ASP A 37 8.147 6.380 -1.359 1.00 0.00 C ATOM 535 C ASP A 37 7.499 7.455 -2.235 1.00 0.00 C ATOM 536 O ASP A 37 7.945 8.600 -2.240 1.00 0.00 O ATOM 537 CB ASP A 37 8.948 5.395 -2.224 1.00 0.00 C ATOM 538 CG ASP A 37 9.666 4.312 -1.418 1.00 0.00 C ATOM 539 OD1 ASP A 37 10.074 4.611 -0.274 1.00 0.00 O ATOM 540 OD2 ASP A 37 9.799 3.197 -1.968 1.00 0.00 O ATOM 0 H ASP A 37 7.078 4.677 -0.799 1.00 0.00 H new ATOM 0 HA ASP A 37 8.832 6.866 -0.665 1.00 0.00 H new ATOM 0 HB2 ASP A 37 8.274 4.919 -2.936 1.00 0.00 H new ATOM 0 HB3 ASP A 37 9.684 5.951 -2.805 1.00 0.00 H new ATOM 545 N ASP A 38 6.446 7.077 -2.971 1.00 0.00 N ATOM 546 CA ASP A 38 5.708 7.959 -3.865 1.00 0.00 C ATOM 547 C ASP A 38 5.089 9.136 -3.104 1.00 0.00 C ATOM 548 O ASP A 38 5.298 10.291 -3.467 1.00 0.00 O ATOM 549 CB ASP A 38 4.630 7.139 -4.586 1.00 0.00 C ATOM 550 CG ASP A 38 3.717 8.017 -5.437 1.00 0.00 C ATOM 551 OD1 ASP A 38 4.183 8.450 -6.513 1.00 0.00 O ATOM 552 OD2 ASP A 38 2.569 8.240 -4.993 1.00 0.00 O ATOM 0 H ASP A 38 6.080 6.125 -2.956 1.00 0.00 H new ATOM 0 HA ASP A 38 6.394 8.384 -4.598 1.00 0.00 H new ATOM 0 HB2 ASP A 38 5.107 6.391 -5.219 1.00 0.00 H new ATOM 0 HB3 ASP A 38 4.032 6.600 -3.851 1.00 0.00 H new ATOM 557 N CYS A 39 4.312 8.829 -2.061 1.00 0.00 N ATOM 558 CA CYS A 39 3.529 9.793 -1.303 1.00 0.00 C ATOM 559 C CYS A 39 4.419 10.694 -0.447 1.00 0.00 C ATOM 560 O CYS A 39 4.209 11.904 -0.397 1.00 0.00 O ATOM 561 CB CYS A 39 2.502 9.043 -0.449 1.00 0.00 C ATOM 562 SG CYS A 39 1.256 8.164 -1.429 1.00 0.00 S ATOM 0 H CYS A 39 4.212 7.874 -1.716 1.00 0.00 H new ATOM 0 HA CYS A 39 3.005 10.449 -1.998 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.023 8.328 0.188 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.001 9.752 0.210 1.00 0.00 H new