USER MOD reduce.3.24.130724 H: found=0, std=0, add=343, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 343 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 32 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 44 THR OG1 : rot -129:sc= -3.57! USER MOD Set 2.1: A 5 ASN : amide:sc= -1.14 K(o=-1.1,f=-0.062) USER MOD Set 2.2: A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 1 LYS N :NH3+ 134:sc= 0.0801 (180deg=-0.0112) USER MOD Single : A 1 LYS NZ :NH3+ 172:sc=-0.00154 (180deg=-0.0794) USER MOD Single : A 2 THR OG1 : rot -100:sc= -5.51! USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 164:sc= -0.0718 (180deg=-0.373) USER MOD Single : A 19 ASN : amide:sc= -13.6! C(o=-14!,f=-11!) USER MOD Single : A 21 ASN : amide:sc= -4.91! K(o=-4.9!,f=-0.39) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 HIS : no HD1:sc= -0.97 X(o=-0.97,f=-1) USER MOD Single : A 26 ASN : amide:sc= -1.77! K(o=-1.8!,f=-0.022) USER MOD Single : A 27 ASN : amide:sc= -3.51 K(o=-3.5,f=-1.5) USER MOD Single : A 29 HIS : no HE2:sc= -0.0124 K(o=-0.012,f=-0.88) USER MOD Single : A 45 ASN : amide:sc= -4.32! C(o=-4.3!,f=-2.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 12.668 6.580 6.600 1.00 0.00 N ATOM 2 CA LYS A 1 11.923 5.582 5.800 1.00 0.00 C ATOM 3 C LYS A 1 12.115 5.841 4.312 1.00 0.00 C ATOM 4 O LYS A 1 12.854 6.744 3.918 1.00 0.00 O ATOM 5 CB LYS A 1 10.426 5.613 6.140 1.00 0.00 C ATOM 6 CG LYS A 1 9.777 6.968 5.921 1.00 0.00 C ATOM 7 CD LYS A 1 8.259 6.902 6.044 1.00 0.00 C ATOM 8 CE LYS A 1 7.808 6.467 7.432 1.00 0.00 C ATOM 9 NZ LYS A 1 8.218 7.434 8.486 1.00 0.00 N1+ ATOM 0 H1 LYS A 1 12.058 6.940 7.361 1.00 0.00 H new ATOM 0 H2 LYS A 1 13.511 6.134 7.014 1.00 0.00 H new ATOM 0 H3 LYS A 1 12.960 7.368 5.987 1.00 0.00 H new ATOM 0 HA LYS A 1 12.317 4.596 6.046 1.00 0.00 H new ATOM 0 HB2 LYS A 1 9.909 4.870 5.532 1.00 0.00 H new ATOM 0 HB3 LYS A 1 10.293 5.321 7.182 1.00 0.00 H new ATOM 0 HG2 LYS A 1 10.169 7.679 6.648 1.00 0.00 H new ATOM 0 HG3 LYS A 1 10.045 7.342 4.933 1.00 0.00 H new ATOM 0 HD2 LYS A 1 7.836 7.881 5.817 1.00 0.00 H new ATOM 0 HD3 LYS A 1 7.867 6.206 5.303 1.00 0.00 H new ATOM 0 HE2 LYS A 1 6.723 6.359 7.442 1.00 0.00 H new ATOM 0 HE3 LYS A 1 8.228 5.487 7.658 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 7.777 7.170 9.390 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 9.253 7.418 8.588 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 7.912 8.391 8.217 1.00 0.00 H new ATOM 25 N THR A 2 11.443 5.051 3.496 1.00 0.00 N ATOM 26 CA THR A 2 11.514 5.182 2.055 1.00 0.00 C ATOM 27 C THR A 2 10.267 5.864 1.516 1.00 0.00 C ATOM 28 O THR A 2 9.374 6.213 2.293 1.00 0.00 O ATOM 29 CB THR A 2 11.711 3.821 1.397 1.00 0.00 C ATOM 30 OG1 THR A 2 10.972 2.839 2.122 1.00 0.00 O ATOM 31 CG2 THR A 2 13.183 3.440 1.368 1.00 0.00 C ATOM 0 H THR A 2 10.832 4.299 3.815 1.00 0.00 H new ATOM 0 HA THR A 2 12.375 5.804 1.812 1.00 0.00 H new ATOM 0 HB THR A 2 11.353 3.872 0.369 1.00 0.00 H new ATOM 0 HG1 THR A 2 11.577 2.347 2.716 1.00 0.00 H new ATOM 0 HG21 THR A 2 13.297 2.465 0.894 1.00 0.00 H new ATOM 0 HG22 THR A 2 13.741 4.186 0.802 1.00 0.00 H new ATOM 0 HG23 THR A 2 13.567 3.395 2.387 1.00 0.00 H new ATOM 39 N CYS A 3 10.232 6.101 0.210 1.00 0.00 N ATOM 40 CA CYS A 3 9.115 6.799 -0.424 1.00 0.00 C ATOM 41 C CYS A 3 7.804 6.124 -0.042 1.00 0.00 C ATOM 42 O CYS A 3 7.545 4.980 -0.415 1.00 0.00 O ATOM 43 CB CYS A 3 9.287 6.797 -1.946 1.00 0.00 C ATOM 44 SG CYS A 3 10.967 7.248 -2.495 1.00 0.00 S ATOM 0 H CYS A 3 10.969 5.819 -0.436 1.00 0.00 H new ATOM 0 HA CYS A 3 9.097 7.832 -0.077 1.00 0.00 H new ATOM 0 HB2 CYS A 3 9.043 5.806 -2.329 1.00 0.00 H new ATOM 0 HB3 CYS A 3 8.572 7.493 -2.384 1.00 0.00 H new ATOM 49 N GLU A 4 6.981 6.830 0.705 1.00 0.00 N ATOM 50 CA GLU A 4 5.800 6.229 1.283 1.00 0.00 C ATOM 51 C GLU A 4 4.563 7.029 0.947 1.00 0.00 C ATOM 52 O GLU A 4 4.591 8.263 0.924 1.00 0.00 O ATOM 53 CB GLU A 4 5.948 6.136 2.799 1.00 0.00 C ATOM 54 CG GLU A 4 4.805 5.402 3.479 1.00 0.00 C ATOM 55 CD GLU A 4 4.888 5.504 4.985 1.00 0.00 C ATOM 56 OE1 GLU A 4 4.414 6.510 5.542 1.00 0.00 O ATOM 57 OE2 GLU A 4 5.436 4.581 5.619 1.00 0.00 O1- ATOM 0 H GLU A 4 7.108 7.818 0.925 1.00 0.00 H new ATOM 0 HA GLU A 4 5.692 5.229 0.863 1.00 0.00 H new ATOM 0 HB2 GLU A 4 6.884 5.630 3.034 1.00 0.00 H new ATOM 0 HB3 GLU A 4 6.018 7.143 3.211 1.00 0.00 H new ATOM 0 HG2 GLU A 4 3.855 5.814 3.139 1.00 0.00 H new ATOM 0 HG3 GLU A 4 4.821 4.353 3.185 1.00 0.00 H new ATOM 64 N ASN A 5 3.482 6.330 0.679 1.00 0.00 N ATOM 65 CA ASN A 5 2.209 6.976 0.478 1.00 0.00 C ATOM 66 C ASN A 5 1.103 6.148 1.082 1.00 0.00 C ATOM 67 O ASN A 5 1.191 4.923 1.175 1.00 0.00 O ATOM 68 CB ASN A 5 1.922 7.208 -1.001 1.00 0.00 C ATOM 69 CG ASN A 5 1.445 5.964 -1.722 1.00 0.00 C ATOM 70 OD1 ASN A 5 2.233 5.208 -2.286 1.00 0.00 O ATOM 71 ND2 ASN A 5 0.138 5.743 -1.695 1.00 0.00 N ATOM 0 H ASN A 5 3.462 5.314 0.596 1.00 0.00 H new ATOM 0 HA ASN A 5 2.253 7.947 0.972 1.00 0.00 H new ATOM 0 HB2 ASN A 5 1.167 7.988 -1.099 1.00 0.00 H new ATOM 0 HB3 ASN A 5 2.826 7.576 -1.486 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -0.249 4.919 -2.154 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -0.480 6.397 -1.215 1.00 0.00 H new ATOM 78 N LEU A 6 0.068 6.834 1.496 1.00 0.00 N ATOM 79 CA LEU A 6 -1.101 6.183 2.042 1.00 0.00 C ATOM 80 C LEU A 6 -2.073 5.922 0.910 1.00 0.00 C ATOM 81 O LEU A 6 -2.486 6.850 0.232 1.00 0.00 O ATOM 82 CB LEU A 6 -1.737 7.049 3.127 1.00 0.00 C ATOM 83 CG LEU A 6 -2.234 6.282 4.361 1.00 0.00 C ATOM 84 CD1 LEU A 6 -2.966 7.213 5.310 1.00 0.00 C ATOM 85 CD2 LEU A 6 -3.130 5.148 3.956 1.00 0.00 C ATOM 0 H LEU A 6 0.009 7.852 1.466 1.00 0.00 H new ATOM 0 HA LEU A 6 -0.822 5.237 2.506 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -1.009 7.794 3.449 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -2.577 7.591 2.692 1.00 0.00 H new ATOM 0 HG LEU A 6 -1.366 5.871 4.876 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -3.310 6.651 6.178 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -2.291 8.005 5.635 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -3.823 7.653 4.799 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.471 4.618 4.845 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -3.991 5.540 3.415 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -2.580 4.461 3.313 1.00 0.00 H new ATOM 97 N SER A 7 -2.400 4.663 0.695 1.00 0.00 N ATOM 98 CA SER A 7 -3.203 4.265 -0.441 1.00 0.00 C ATOM 99 C SER A 7 -4.695 4.320 -0.122 1.00 0.00 C ATOM 100 O SER A 7 -5.117 3.976 0.987 1.00 0.00 O ATOM 101 CB SER A 7 -2.800 2.855 -0.857 1.00 0.00 C ATOM 102 OG SER A 7 -1.394 2.760 -1.020 1.00 0.00 O ATOM 0 H SER A 7 -2.118 3.892 1.300 1.00 0.00 H new ATOM 0 HA SER A 7 -3.024 4.962 -1.260 1.00 0.00 H new ATOM 0 HB2 SER A 7 -3.132 2.140 -0.104 1.00 0.00 H new ATOM 0 HB3 SER A 7 -3.297 2.590 -1.790 1.00 0.00 H new ATOM 0 HG SER A 7 -1.156 1.847 -1.285 1.00 0.00 H new ATOM 108 N GLY A 8 -5.477 4.755 -1.103 1.00 0.00 N ATOM 109 CA GLY A 8 -6.915 4.818 -0.954 1.00 0.00 C ATOM 110 C GLY A 8 -7.483 6.034 -1.641 1.00 0.00 C ATOM 111 O GLY A 8 -7.264 6.232 -2.838 1.00 0.00 O ATOM 0 H GLY A 8 -5.132 5.069 -2.010 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.366 3.918 -1.371 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -7.173 4.842 0.105 1.00 0.00 H new ATOM 115 N THR A 9 -8.216 6.849 -0.903 1.00 0.00 N ATOM 116 CA THR A 9 -8.640 8.137 -1.420 1.00 0.00 C ATOM 117 C THR A 9 -7.419 9.048 -1.479 1.00 0.00 C ATOM 118 O THR A 9 -7.340 9.987 -2.274 1.00 0.00 O ATOM 119 CB THR A 9 -9.740 8.776 -0.539 1.00 0.00 C ATOM 120 OG1 THR A 9 -10.306 9.917 -1.195 1.00 0.00 O ATOM 121 CG2 THR A 9 -9.184 9.193 0.815 1.00 0.00 C ATOM 0 H THR A 9 -8.527 6.645 0.047 1.00 0.00 H new ATOM 0 HA THR A 9 -9.068 7.999 -2.413 1.00 0.00 H new ATOM 0 HB THR A 9 -10.516 8.027 -0.382 1.00 0.00 H new ATOM 0 HG1 THR A 9 -11.001 10.310 -0.627 1.00 0.00 H new ATOM 0 HG21 THR A 9 -9.979 9.639 1.413 1.00 0.00 H new ATOM 0 HG22 THR A 9 -8.789 8.318 1.331 1.00 0.00 H new ATOM 0 HG23 THR A 9 -8.386 9.921 0.672 1.00 0.00 H new ATOM 129 N PHE A 10 -6.465 8.733 -0.616 1.00 0.00 N ATOM 130 CA PHE A 10 -5.199 9.422 -0.561 1.00 0.00 C ATOM 131 C PHE A 10 -4.196 8.775 -1.497 1.00 0.00 C ATOM 132 O PHE A 10 -4.189 7.557 -1.651 1.00 0.00 O ATOM 133 CB PHE A 10 -4.652 9.394 0.866 1.00 0.00 C ATOM 134 CG PHE A 10 -5.032 10.586 1.687 1.00 0.00 C ATOM 135 CD1 PHE A 10 -4.128 11.610 1.871 1.00 0.00 C ATOM 136 CD2 PHE A 10 -6.280 10.684 2.272 1.00 0.00 C ATOM 137 CE1 PHE A 10 -4.457 12.718 2.626 1.00 0.00 C ATOM 138 CE2 PHE A 10 -6.619 11.788 3.030 1.00 0.00 C ATOM 139 CZ PHE A 10 -5.705 12.807 3.207 1.00 0.00 C ATOM 0 H PHE A 10 -6.556 7.983 0.070 1.00 0.00 H new ATOM 0 HA PHE A 10 -5.357 10.454 -0.873 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -5.011 8.493 1.364 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -3.565 9.325 0.826 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -3.149 11.545 1.419 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -6.998 9.889 2.135 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -3.739 13.513 2.761 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -7.597 11.854 3.483 1.00 0.00 H new ATOM 0 HZ PHE A 10 -5.966 13.672 3.799 1.00 0.00 H new ATOM 149 N LYS A 11 -3.384 9.609 -2.138 1.00 0.00 N ATOM 150 CA LYS A 11 -2.193 9.166 -2.868 1.00 0.00 C ATOM 151 C LYS A 11 -2.475 8.006 -3.836 1.00 0.00 C ATOM 152 O LYS A 11 -1.612 7.149 -4.058 1.00 0.00 O ATOM 153 CB LYS A 11 -1.088 8.765 -1.876 1.00 0.00 C ATOM 154 CG LYS A 11 -0.466 9.925 -1.093 1.00 0.00 C ATOM 155 CD LYS A 11 -1.348 10.432 0.039 1.00 0.00 C ATOM 156 CE LYS A 11 -0.690 11.601 0.763 1.00 0.00 C ATOM 157 NZ LYS A 11 -0.442 12.748 -0.149 1.00 0.00 N1+ ATOM 0 H LYS A 11 -3.531 10.618 -2.168 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.864 10.010 -3.475 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.501 8.048 -1.166 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.298 8.252 -2.424 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.491 9.604 -0.682 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.259 10.747 -1.779 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -2.314 10.743 -0.359 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.540 9.624 0.745 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.327 11.923 1.587 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.254 11.273 1.199 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.253 13.603 0.412 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.379 12.541 -0.752 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.279 12.904 -0.746 1.00 0.00 H new ATOM 171 N GLY A 12 -3.670 7.979 -4.410 1.00 0.00 N ATOM 172 CA GLY A 12 -4.017 6.936 -5.358 1.00 0.00 C ATOM 173 C GLY A 12 -4.650 5.721 -4.694 1.00 0.00 C ATOM 174 O GLY A 12 -4.269 5.350 -3.581 1.00 0.00 O ATOM 0 H GLY A 12 -4.408 8.662 -4.236 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -4.707 7.340 -6.099 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -3.120 6.625 -5.894 1.00 0.00 H new ATOM 178 N PRO A 13 -5.613 5.063 -5.363 1.00 0.00 N ATOM 179 CA PRO A 13 -6.309 3.889 -4.819 1.00 0.00 C ATOM 180 C PRO A 13 -5.432 2.638 -4.834 1.00 0.00 C ATOM 181 O PRO A 13 -4.224 2.723 -5.061 1.00 0.00 O ATOM 182 CB PRO A 13 -7.508 3.703 -5.756 1.00 0.00 C ATOM 183 CG PRO A 13 -7.513 4.884 -6.670 1.00 0.00 C ATOM 184 CD PRO A 13 -6.107 5.399 -6.702 1.00 0.00 C ATOM 0 HA PRO A 13 -6.588 4.037 -3.776 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -7.420 2.775 -6.321 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -8.438 3.645 -5.191 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -7.846 4.601 -7.669 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -8.199 5.651 -6.310 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -5.517 4.920 -7.484 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -6.073 6.472 -6.889 1.00 0.00 H new ATOM 192 N CYS A 14 -6.037 1.473 -4.599 1.00 0.00 N ATOM 193 CA CYS A 14 -5.268 0.238 -4.526 1.00 0.00 C ATOM 194 C CYS A 14 -6.166 -1.008 -4.641 1.00 0.00 C ATOM 195 O CYS A 14 -6.192 -1.650 -5.690 1.00 0.00 O ATOM 196 CB CYS A 14 -4.464 0.207 -3.221 1.00 0.00 C ATOM 197 SG CYS A 14 -2.727 -0.323 -3.391 1.00 0.00 S ATOM 0 H CYS A 14 -7.041 1.362 -4.458 1.00 0.00 H new ATOM 0 HA CYS A 14 -4.583 0.216 -5.374 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -4.482 1.203 -2.779 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.964 -0.462 -2.521 1.00 0.00 H new ATOM 202 N ILE A 15 -6.920 -1.332 -3.576 1.00 0.00 N ATOM 203 CA ILE A 15 -7.663 -2.608 -3.492 1.00 0.00 C ATOM 204 C ILE A 15 -8.773 -2.552 -2.438 1.00 0.00 C ATOM 205 O ILE A 15 -8.730 -1.721 -1.546 1.00 0.00 O ATOM 206 CB ILE A 15 -6.724 -3.757 -3.097 1.00 0.00 C ATOM 207 CG1 ILE A 15 -5.717 -3.267 -2.053 1.00 0.00 C ATOM 208 CG2 ILE A 15 -6.019 -4.344 -4.312 1.00 0.00 C ATOM 209 CD1 ILE A 15 -4.834 -4.372 -1.529 1.00 0.00 C ATOM 0 H ILE A 15 -7.033 -0.730 -2.760 1.00 0.00 H new ATOM 0 HA ILE A 15 -8.095 -2.776 -4.479 1.00 0.00 H new ATOM 0 HB ILE A 15 -7.321 -4.557 -2.659 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -5.094 -2.488 -2.493 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -6.255 -2.813 -1.221 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -5.363 -5.155 -3.995 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -6.760 -4.730 -5.012 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -5.429 -3.569 -4.800 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -4.141 -3.965 -0.793 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -5.451 -5.140 -1.062 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -4.272 -4.810 -2.353 1.00 0.00 H new ATOM 221 N PRO A 16 -9.767 -3.459 -2.485 1.00 0.00 N ATOM 222 CA PRO A 16 -10.879 -3.463 -1.536 1.00 0.00 C ATOM 223 C PRO A 16 -10.835 -4.558 -0.433 1.00 0.00 C ATOM 224 O PRO A 16 -11.721 -4.602 0.419 1.00 0.00 O ATOM 225 CB PRO A 16 -12.044 -3.734 -2.481 1.00 0.00 C ATOM 226 CG PRO A 16 -11.482 -4.659 -3.525 1.00 0.00 C ATOM 227 CD PRO A 16 -9.976 -4.480 -3.522 1.00 0.00 C ATOM 0 HA PRO A 16 -10.905 -2.544 -0.951 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -12.882 -4.192 -1.955 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -12.414 -2.811 -2.928 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -11.747 -5.693 -3.305 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -11.895 -4.427 -4.507 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -9.459 -5.410 -3.283 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -9.607 -4.151 -4.493 1.00 0.00 H new ATOM 235 N ASP A 17 -9.816 -5.423 -0.437 1.00 0.00 N ATOM 236 CA ASP A 17 -9.796 -6.605 0.456 1.00 0.00 C ATOM 237 C ASP A 17 -9.504 -6.281 1.937 1.00 0.00 C ATOM 238 O ASP A 17 -9.856 -7.061 2.815 1.00 0.00 O ATOM 239 CB ASP A 17 -8.746 -7.603 -0.035 1.00 0.00 C ATOM 240 CG ASP A 17 -8.869 -7.915 -1.511 1.00 0.00 C ATOM 241 OD1 ASP A 17 -9.377 -9.001 -1.861 1.00 0.00 O ATOM 242 OD2 ASP A 17 -8.442 -7.073 -2.329 1.00 0.00 O1- ATOM 0 H ASP A 17 -8.998 -5.336 -1.039 1.00 0.00 H new ATOM 0 HA ASP A 17 -10.803 -7.020 0.415 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -7.752 -7.203 0.164 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -8.838 -8.528 0.535 1.00 0.00 H new ATOM 247 N GLY A 18 -8.856 -5.153 2.218 1.00 0.00 N ATOM 248 CA GLY A 18 -8.616 -4.733 3.607 1.00 0.00 C ATOM 249 C GLY A 18 -7.343 -5.294 4.227 1.00 0.00 C ATOM 250 O GLY A 18 -6.956 -4.905 5.325 1.00 0.00 O ATOM 0 H GLY A 18 -8.488 -4.514 1.513 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -8.572 -3.644 3.641 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -9.467 -5.037 4.217 1.00 0.00 H new ATOM 254 N ASN A 19 -6.698 -6.197 3.517 1.00 0.00 N ATOM 255 CA ASN A 19 -5.384 -6.723 3.904 1.00 0.00 C ATOM 256 C ASN A 19 -4.300 -5.631 3.971 1.00 0.00 C ATOM 257 O ASN A 19 -3.626 -5.465 4.985 1.00 0.00 O ATOM 258 CB ASN A 19 -4.946 -7.805 2.909 1.00 0.00 C ATOM 259 CG ASN A 19 -4.863 -7.328 1.453 1.00 0.00 C ATOM 260 OD1 ASN A 19 -3.992 -7.755 0.706 1.00 0.00 O ATOM 261 ND2 ASN A 19 -5.762 -6.435 1.040 1.00 0.00 N ATOM 0 H ASN A 19 -7.063 -6.594 2.651 1.00 0.00 H new ATOM 0 HA ASN A 19 -5.492 -7.140 4.905 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -3.970 -8.186 3.210 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -5.645 -8.639 2.966 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -5.735 -6.091 0.080 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -6.477 -6.096 1.684 1.00 0.00 H new ATOM 268 N CYS A 20 -4.170 -4.902 2.869 1.00 0.00 N ATOM 269 CA CYS A 20 -3.113 -3.925 2.623 1.00 0.00 C ATOM 270 C CYS A 20 -1.728 -4.546 2.569 1.00 0.00 C ATOM 271 O CYS A 20 -1.129 -4.626 1.484 1.00 0.00 O ATOM 272 CB CYS A 20 -3.180 -2.680 3.544 1.00 0.00 C ATOM 273 SG CYS A 20 -2.394 -2.703 5.178 1.00 0.00 S ATOM 0 H CYS A 20 -4.824 -4.978 2.090 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.313 -3.546 1.621 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.748 -1.846 2.990 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.234 -2.449 3.697 1.00 0.00 H new ATOM 278 N ASN A 21 -1.241 -5.004 3.701 1.00 0.00 N ATOM 279 CA ASN A 21 0.127 -5.482 3.810 1.00 0.00 C ATOM 280 C ASN A 21 0.436 -6.607 2.839 1.00 0.00 C ATOM 281 O ASN A 21 1.299 -6.454 1.975 1.00 0.00 O ATOM 282 CB ASN A 21 0.448 -5.916 5.238 1.00 0.00 C ATOM 283 CG ASN A 21 0.629 -4.746 6.170 1.00 0.00 C ATOM 284 OD1 ASN A 21 0.382 -4.846 7.373 1.00 0.00 O ATOM 285 ND2 ASN A 21 1.051 -3.621 5.628 1.00 0.00 N ATOM 0 H ASN A 21 -1.775 -5.057 4.569 1.00 0.00 H new ATOM 0 HA ASN A 21 0.765 -4.640 3.543 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -0.355 -6.552 5.610 1.00 0.00 H new ATOM 0 HB3 ASN A 21 1.356 -6.518 5.236 1.00 0.00 H new ATOM 0 HD21 ASN A 21 1.184 -2.793 6.209 1.00 0.00 H new ATOM 0 HD22 ASN A 21 1.245 -3.578 4.628 1.00 0.00 H new ATOM 292 N LYS A 22 -0.276 -7.718 2.956 1.00 0.00 N ATOM 293 CA LYS A 22 0.053 -8.901 2.176 1.00 0.00 C ATOM 294 C LYS A 22 0.021 -8.613 0.676 1.00 0.00 C ATOM 295 O LYS A 22 0.762 -9.222 -0.079 1.00 0.00 O ATOM 296 CB LYS A 22 -0.879 -10.071 2.510 1.00 0.00 C ATOM 297 CG LYS A 22 -2.265 -9.935 1.909 1.00 0.00 C ATOM 298 CD LYS A 22 -3.182 -11.070 2.323 1.00 0.00 C ATOM 299 CE LYS A 22 -3.540 -11.011 3.802 1.00 0.00 C ATOM 300 NZ LYS A 22 -4.393 -12.159 4.206 1.00 0.00 N1+ ATOM 0 H LYS A 22 -1.078 -7.825 3.577 1.00 0.00 H new ATOM 0 HA LYS A 22 1.070 -9.184 2.447 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -0.427 -10.997 2.154 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -0.969 -10.155 3.593 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -2.702 -8.986 2.219 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -2.187 -9.911 0.822 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -4.095 -11.033 1.728 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.699 -12.023 2.106 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -2.627 -11.008 4.398 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -4.062 -10.078 4.013 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -4.617 -12.086 5.219 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -5.275 -12.147 3.655 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -3.885 -13.049 4.027 1.00 0.00 H new ATOM 314 N HIS A 23 -0.811 -7.673 0.237 1.00 0.00 N ATOM 315 CA HIS A 23 -0.855 -7.347 -1.180 1.00 0.00 C ATOM 316 C HIS A 23 0.481 -6.760 -1.608 1.00 0.00 C ATOM 317 O HIS A 23 1.245 -7.400 -2.317 1.00 0.00 O ATOM 318 CB HIS A 23 -1.982 -6.362 -1.504 1.00 0.00 C ATOM 319 CG HIS A 23 -2.230 -6.205 -2.980 1.00 0.00 C ATOM 320 ND1 HIS A 23 -1.640 -5.225 -3.755 1.00 0.00 N ATOM 321 CD2 HIS A 23 -3.014 -6.920 -3.822 1.00 0.00 C ATOM 322 CE1 HIS A 23 -2.051 -5.348 -5.004 1.00 0.00 C ATOM 323 NE2 HIS A 23 -2.883 -6.368 -5.069 1.00 0.00 N ATOM 0 H HIS A 23 -1.448 -7.137 0.826 1.00 0.00 H new ATOM 0 HA HIS A 23 -1.053 -8.267 -1.730 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -2.900 -6.700 -1.022 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -1.738 -5.389 -1.078 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -3.629 -7.768 -3.559 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -1.756 -4.720 -5.831 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -3.354 -6.694 -5.913 1.00 0.00 H new ATOM 332 N CYS A 24 0.805 -5.585 -1.103 1.00 0.00 N ATOM 333 CA CYS A 24 2.048 -4.919 -1.492 1.00 0.00 C ATOM 334 C CYS A 24 3.252 -5.823 -1.285 1.00 0.00 C ATOM 335 O CYS A 24 4.206 -5.772 -2.043 1.00 0.00 O ATOM 336 CB CYS A 24 2.292 -3.679 -0.658 1.00 0.00 C ATOM 337 SG CYS A 24 1.754 -2.086 -1.354 1.00 0.00 S ATOM 0 H CYS A 24 0.237 -5.071 -0.430 1.00 0.00 H new ATOM 0 HA CYS A 24 1.933 -4.663 -2.545 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.792 -3.814 0.301 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.361 -3.614 -0.454 1.00 0.00 H new ATOM 342 N ARG A 25 3.206 -6.628 -0.237 1.00 0.00 N ATOM 343 CA ARG A 25 4.375 -7.369 0.204 1.00 0.00 C ATOM 344 C ARG A 25 4.530 -8.724 -0.468 1.00 0.00 C ATOM 345 O ARG A 25 5.649 -9.194 -0.651 1.00 0.00 O ATOM 346 CB ARG A 25 4.327 -7.533 1.714 1.00 0.00 C ATOM 347 CG ARG A 25 4.215 -6.206 2.426 1.00 0.00 C ATOM 348 CD ARG A 25 5.465 -5.374 2.208 1.00 0.00 C ATOM 349 NE ARG A 25 6.399 -5.492 3.330 1.00 0.00 N ATOM 350 CZ ARG A 25 7.440 -6.329 3.369 1.00 0.00 C ATOM 351 NH1 ARG A 25 7.683 -7.158 2.363 1.00 0.00 N1+ ATOM 352 NH2 ARG A 25 8.233 -6.342 4.428 1.00 0.00 N ATOM 0 H ARG A 25 2.370 -6.785 0.325 1.00 0.00 H new ATOM 0 HA ARG A 25 5.248 -6.787 -0.091 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.478 -8.161 1.983 1.00 0.00 H new ATOM 0 HB3 ARG A 25 5.226 -8.050 2.051 1.00 0.00 H new ATOM 0 HG2 ARG A 25 3.343 -5.664 2.061 1.00 0.00 H new ATOM 0 HG3 ARG A 25 4.064 -6.371 3.493 1.00 0.00 H new ATOM 0 HD2 ARG A 25 5.958 -5.692 1.290 1.00 0.00 H new ATOM 0 HD3 ARG A 25 5.187 -4.328 2.075 1.00 0.00 H new ATOM 0 HE ARG A 25 6.244 -4.892 4.140 1.00 0.00 H new ATOM 0 HH11 ARG A 25 7.072 -7.162 1.546 1.00 0.00 H new ATOM 0 HH12 ARG A 25 8.481 -7.792 2.406 1.00 0.00 H new ATOM 0 HH21 ARG A 25 8.049 -5.715 5.211 1.00 0.00 H new ATOM 0 HH22 ARG A 25 9.029 -6.979 4.462 1.00 0.00 H new ATOM 366 N ASN A 26 3.431 -9.354 -0.836 1.00 0.00 N ATOM 367 CA ASN A 26 3.511 -10.711 -1.377 1.00 0.00 C ATOM 368 C ASN A 26 3.806 -10.688 -2.867 1.00 0.00 C ATOM 369 O ASN A 26 4.694 -11.393 -3.343 1.00 0.00 O ATOM 370 CB ASN A 26 2.225 -11.503 -1.107 1.00 0.00 C ATOM 371 CG ASN A 26 2.086 -11.965 0.335 1.00 0.00 C ATOM 372 OD1 ASN A 26 1.429 -12.965 0.616 1.00 0.00 O ATOM 373 ND2 ASN A 26 2.710 -11.252 1.257 1.00 0.00 N ATOM 0 H ASN A 26 2.490 -8.966 -0.776 1.00 0.00 H new ATOM 0 HA ASN A 26 4.333 -11.212 -0.865 1.00 0.00 H new ATOM 0 HB2 ASN A 26 1.366 -10.884 -1.366 1.00 0.00 H new ATOM 0 HB3 ASN A 26 2.200 -12.373 -1.763 1.00 0.00 H new ATOM 0 HD21 ASN A 26 2.655 -11.527 2.238 1.00 0.00 H new ATOM 0 HD22 ASN A 26 3.247 -10.427 0.988 1.00 0.00 H new ATOM 380 N ASN A 27 3.066 -9.873 -3.602 1.00 0.00 N ATOM 381 CA ASN A 27 3.224 -9.810 -5.053 1.00 0.00 C ATOM 382 C ASN A 27 4.302 -8.806 -5.464 1.00 0.00 C ATOM 383 O ASN A 27 5.185 -9.134 -6.258 1.00 0.00 O ATOM 384 CB ASN A 27 1.886 -9.494 -5.737 1.00 0.00 C ATOM 385 CG ASN A 27 1.073 -8.509 -4.941 1.00 0.00 C ATOM 386 OD1 ASN A 27 1.154 -7.297 -5.147 1.00 0.00 O ATOM 387 ND2 ASN A 27 0.286 -9.028 -4.007 1.00 0.00 N ATOM 0 H ASN A 27 2.354 -9.248 -3.224 1.00 0.00 H new ATOM 0 HA ASN A 27 3.554 -10.793 -5.388 1.00 0.00 H new ATOM 0 HB2 ASN A 27 2.072 -9.092 -6.733 1.00 0.00 H new ATOM 0 HB3 ASN A 27 1.317 -10.415 -5.867 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -0.285 -8.416 -3.423 1.00 0.00 H new ATOM 0 HD22 ASN A 27 0.252 -10.039 -3.873 1.00 0.00 H new ATOM 394 N GLU A 28 4.258 -7.591 -4.922 1.00 0.00 N ATOM 395 CA GLU A 28 5.233 -6.580 -5.318 1.00 0.00 C ATOM 396 C GLU A 28 6.412 -6.541 -4.349 1.00 0.00 C ATOM 397 O GLU A 28 7.504 -6.093 -4.707 1.00 0.00 O ATOM 398 CB GLU A 28 4.575 -5.200 -5.384 1.00 0.00 C ATOM 399 CG GLU A 28 5.269 -4.248 -6.344 1.00 0.00 C ATOM 400 CD GLU A 28 5.203 -4.738 -7.772 1.00 0.00 C ATOM 401 OE1 GLU A 28 6.180 -5.356 -8.242 1.00 0.00 O ATOM 402 OE2 GLU A 28 4.161 -4.522 -8.428 1.00 0.00 O1- ATOM 0 H GLU A 28 3.577 -7.288 -4.226 1.00 0.00 H new ATOM 0 HA GLU A 28 5.606 -6.849 -6.306 1.00 0.00 H new ATOM 0 HB2 GLU A 28 3.534 -5.316 -5.687 1.00 0.00 H new ATOM 0 HB3 GLU A 28 4.570 -4.760 -4.387 1.00 0.00 H new ATOM 0 HG2 GLU A 28 4.806 -3.263 -6.277 1.00 0.00 H new ATOM 0 HG3 GLU A 28 6.312 -4.131 -6.048 1.00 0.00 H new ATOM 409 N HIS A 29 6.182 -7.026 -3.130 1.00 0.00 N ATOM 410 CA HIS A 29 7.209 -7.116 -2.107 1.00 0.00 C ATOM 411 C HIS A 29 7.782 -5.738 -1.804 1.00 0.00 C ATOM 412 O HIS A 29 8.991 -5.525 -1.879 1.00 0.00 O ATOM 413 CB HIS A 29 8.323 -8.089 -2.516 1.00 0.00 C ATOM 414 CG HIS A 29 9.130 -8.581 -1.356 1.00 0.00 C ATOM 415 ND1 HIS A 29 10.174 -7.870 -0.806 1.00 0.00 N ATOM 416 CD2 HIS A 29 9.020 -9.713 -0.622 1.00 0.00 C ATOM 417 CE1 HIS A 29 10.667 -8.540 0.216 1.00 0.00 C ATOM 418 NE2 HIS A 29 9.987 -9.659 0.348 1.00 0.00 N ATOM 0 H HIS A 29 5.270 -7.368 -2.828 1.00 0.00 H new ATOM 0 HA HIS A 29 6.745 -7.507 -1.201 1.00 0.00 H new ATOM 0 HB2 HIS A 29 7.881 -8.942 -3.031 1.00 0.00 H new ATOM 0 HB3 HIS A 29 8.985 -7.595 -3.228 1.00 0.00 H new ATOM 0 HD1 HIS A 29 10.512 -6.967 -1.138 1.00 0.00 H new ATOM 0 HD2 HIS A 29 8.305 -10.509 -0.772 1.00 0.00 H new ATOM 0 HE1 HIS A 29 11.490 -8.224 0.840 1.00 0.00 H new ATOM 427 N LEU A 30 6.909 -4.794 -1.477 1.00 0.00 N ATOM 428 CA LEU A 30 7.365 -3.461 -1.115 1.00 0.00 C ATOM 429 C LEU A 30 7.865 -3.443 0.323 1.00 0.00 C ATOM 430 O LEU A 30 8.042 -4.497 0.929 1.00 0.00 O ATOM 431 CB LEU A 30 6.281 -2.401 -1.317 1.00 0.00 C ATOM 432 CG LEU A 30 5.655 -2.345 -2.717 1.00 0.00 C ATOM 433 CD1 LEU A 30 4.956 -1.014 -2.942 1.00 0.00 C ATOM 434 CD2 LEU A 30 6.701 -2.573 -3.795 1.00 0.00 C ATOM 0 H LEU A 30 5.898 -4.924 -1.455 1.00 0.00 H new ATOM 0 HA LEU A 30 8.188 -3.210 -1.784 1.00 0.00 H new ATOM 0 HB2 LEU A 30 5.487 -2.577 -0.591 1.00 0.00 H new ATOM 0 HB3 LEU A 30 6.708 -1.424 -1.091 1.00 0.00 H new ATOM 0 HG LEU A 30 4.917 -3.144 -2.780 1.00 0.00 H new ATOM 0 HD11 LEU A 30 4.520 -0.996 -3.941 1.00 0.00 H new ATOM 0 HD12 LEU A 30 4.168 -0.887 -2.199 1.00 0.00 H new ATOM 0 HD13 LEU A 30 5.678 -0.203 -2.847 1.00 0.00 H new ATOM 0 HD21 LEU A 30 6.228 -2.528 -4.776 1.00 0.00 H new ATOM 0 HD22 LEU A 30 7.468 -1.802 -3.726 1.00 0.00 H new ATOM 0 HD23 LEU A 30 7.158 -3.553 -3.657 1.00 0.00 H new ATOM 446 N LEU A 31 8.106 -2.266 0.867 1.00 0.00 N ATOM 447 CA LEU A 31 8.787 -2.166 2.154 1.00 0.00 C ATOM 448 C LEU A 31 7.829 -2.162 3.343 1.00 0.00 C ATOM 449 O LEU A 31 7.980 -2.962 4.266 1.00 0.00 O ATOM 450 CB LEU A 31 9.670 -0.932 2.141 1.00 0.00 C ATOM 451 CG LEU A 31 10.556 -0.852 0.901 1.00 0.00 C ATOM 452 CD1 LEU A 31 11.583 0.243 1.041 1.00 0.00 C ATOM 453 CD2 LEU A 31 11.226 -2.187 0.625 1.00 0.00 C ATOM 0 H LEU A 31 7.846 -1.373 0.448 1.00 0.00 H new ATOM 0 HA LEU A 31 9.399 -3.058 2.287 1.00 0.00 H new ATOM 0 HB2 LEU A 31 9.043 -0.042 2.192 1.00 0.00 H new ATOM 0 HB3 LEU A 31 10.298 -0.931 3.032 1.00 0.00 H new ATOM 0 HG LEU A 31 9.919 -0.611 0.050 1.00 0.00 H new ATOM 0 HD11 LEU A 31 12.201 0.279 0.144 1.00 0.00 H new ATOM 0 HD12 LEU A 31 11.079 1.200 1.172 1.00 0.00 H new ATOM 0 HD13 LEU A 31 12.213 0.043 1.908 1.00 0.00 H new ATOM 0 HD21 LEU A 31 11.852 -2.103 -0.264 1.00 0.00 H new ATOM 0 HD22 LEU A 31 11.843 -2.468 1.478 1.00 0.00 H new ATOM 0 HD23 LEU A 31 10.464 -2.950 0.462 1.00 0.00 H new ATOM 465 N SER A 32 6.834 -1.287 3.327 1.00 0.00 N ATOM 466 CA SER A 32 5.824 -1.318 4.391 1.00 0.00 C ATOM 467 C SER A 32 4.551 -1.976 3.900 1.00 0.00 C ATOM 468 O SER A 32 3.800 -2.585 4.659 1.00 0.00 O ATOM 469 CB SER A 32 5.505 0.091 4.861 1.00 0.00 C ATOM 470 OG SER A 32 6.336 0.476 5.942 1.00 0.00 O ATOM 0 H SER A 32 6.700 -0.567 2.617 1.00 0.00 H new ATOM 0 HA SER A 32 6.230 -1.895 5.222 1.00 0.00 H new ATOM 0 HB2 SER A 32 5.634 0.790 4.034 1.00 0.00 H new ATOM 0 HB3 SER A 32 4.460 0.147 5.166 1.00 0.00 H new ATOM 0 HG SER A 32 6.108 1.387 6.221 1.00 0.00 H new ATOM 476 N GLY A 33 4.347 -1.845 2.617 1.00 0.00 N ATOM 477 CA GLY A 33 3.360 -2.617 1.906 1.00 0.00 C ATOM 478 C GLY A 33 1.939 -2.477 2.386 1.00 0.00 C ATOM 479 O GLY A 33 1.182 -3.424 2.283 1.00 0.00 O ATOM 0 H GLY A 33 4.866 -1.193 2.029 1.00 0.00 H new ATOM 0 HA2 GLY A 33 3.396 -2.335 0.854 1.00 0.00 H new ATOM 0 HA3 GLY A 33 3.640 -3.669 1.964 1.00 0.00 H new ATOM 483 N ARG A 34 1.540 -1.331 2.887 1.00 0.00 N ATOM 484 CA ARG A 34 0.155 -1.178 3.279 1.00 0.00 C ATOM 485 C ARG A 34 -0.696 -0.688 2.073 1.00 0.00 C ATOM 486 O ARG A 34 -0.887 0.498 1.896 1.00 0.00 O ATOM 487 CB ARG A 34 0.030 -0.199 4.455 1.00 0.00 C ATOM 488 CG ARG A 34 1.089 -0.289 5.543 1.00 0.00 C ATOM 489 CD ARG A 34 0.891 0.844 6.551 1.00 0.00 C ATOM 490 NE ARG A 34 -0.237 0.597 7.449 1.00 0.00 N ATOM 491 CZ ARG A 34 -0.680 1.480 8.344 1.00 0.00 C ATOM 492 NH1 ARG A 34 -0.039 2.627 8.520 1.00 0.00 N1+ ATOM 493 NH2 ARG A 34 -1.749 1.208 9.081 1.00 0.00 N ATOM 0 H ARG A 34 2.132 -0.513 3.031 1.00 0.00 H new ATOM 0 HA ARG A 34 -0.221 -2.149 3.600 1.00 0.00 H new ATOM 0 HB2 ARG A 34 0.041 0.815 4.055 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -0.945 -0.348 4.918 1.00 0.00 H new ATOM 0 HG2 ARG A 34 1.024 -1.253 6.048 1.00 0.00 H new ATOM 0 HG3 ARG A 34 2.084 -0.226 5.102 1.00 0.00 H new ATOM 0 HD2 ARG A 34 1.800 0.967 7.139 1.00 0.00 H new ATOM 0 HD3 ARG A 34 0.728 1.779 6.016 1.00 0.00 H new ATOM 0 HE ARG A 34 -0.712 -0.303 7.387 1.00 0.00 H new ATOM 0 HH11 ARG A 34 0.795 2.835 7.970 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -0.379 3.302 9.205 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -2.236 0.320 8.964 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -2.084 1.887 9.764 1.00 0.00 H new ATOM 507 N CYS A 35 -1.153 -1.606 1.214 1.00 0.00 N ATOM 508 CA CYS A 35 -1.993 -1.247 0.041 1.00 0.00 C ATOM 509 C CYS A 35 -3.517 -1.403 0.289 1.00 0.00 C ATOM 510 O CYS A 35 -3.999 -2.502 0.517 1.00 0.00 O ATOM 511 CB CYS A 35 -1.540 -2.086 -1.164 1.00 0.00 C ATOM 512 SG CYS A 35 -2.712 -2.173 -2.564 1.00 0.00 S ATOM 0 H CYS A 35 -0.962 -2.604 1.299 1.00 0.00 H new ATOM 0 HA CYS A 35 -1.847 -0.185 -0.156 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -0.597 -1.681 -1.530 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.339 -3.101 -0.820 1.00 0.00 H new ATOM 517 N ARG A 36 -4.277 -0.298 0.242 1.00 0.00 N ATOM 518 CA ARG A 36 -5.754 -0.341 0.344 1.00 0.00 C ATOM 519 C ARG A 36 -6.426 0.690 -0.567 1.00 0.00 C ATOM 520 O ARG A 36 -5.782 1.608 -1.057 1.00 0.00 O ATOM 521 CB ARG A 36 -6.215 -0.020 1.755 1.00 0.00 C ATOM 522 CG ARG A 36 -5.650 -0.891 2.840 1.00 0.00 C ATOM 523 CD ARG A 36 -6.456 -2.161 3.010 1.00 0.00 C ATOM 524 NE ARG A 36 -6.560 -2.904 1.772 1.00 0.00 N ATOM 525 CZ ARG A 36 -7.643 -2.898 1.020 1.00 0.00 C ATOM 526 NH1 ARG A 36 -8.633 -2.053 1.286 1.00 0.00 N1+ ATOM 527 NH2 ARG A 36 -7.729 -3.715 -0.004 1.00 0.00 N ATOM 0 H ARG A 36 -3.896 0.642 0.134 1.00 0.00 H new ATOM 0 HA ARG A 36 -6.036 -1.352 0.050 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -5.957 1.016 1.975 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -7.302 -0.091 1.787 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -4.617 -1.144 2.603 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -5.636 -0.339 3.780 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -5.991 -2.787 3.771 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -7.455 -1.912 3.369 1.00 0.00 H new ATOM 0 HE ARG A 36 -5.759 -3.457 1.468 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -8.556 -1.408 2.073 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -9.470 -2.049 0.704 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -6.960 -4.351 -0.215 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -8.565 -3.714 -0.589 1.00 0.00 H new ATOM 541 N ASP A 37 -7.732 0.516 -0.784 1.00 0.00 N ATOM 542 CA ASP A 37 -8.564 1.519 -1.467 1.00 0.00 C ATOM 543 C ASP A 37 -9.602 2.089 -0.500 1.00 0.00 C ATOM 544 O ASP A 37 -9.545 3.259 -0.124 1.00 0.00 O ATOM 545 CB ASP A 37 -9.278 0.905 -2.681 1.00 0.00 C ATOM 546 CG ASP A 37 -10.210 1.874 -3.393 1.00 0.00 C ATOM 547 OD1 ASP A 37 -11.305 2.164 -2.865 1.00 0.00 O ATOM 548 OD2 ASP A 37 -9.869 2.318 -4.508 1.00 0.00 O1- ATOM 0 H ASP A 37 -8.243 -0.318 -0.495 1.00 0.00 H new ATOM 0 HA ASP A 37 -7.911 2.320 -1.813 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -8.531 0.546 -3.389 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -9.850 0.037 -2.355 1.00 0.00 H new ATOM 553 N ASP A 38 -10.549 1.240 -0.108 1.00 0.00 N ATOM 554 CA ASP A 38 -11.600 1.609 0.845 1.00 0.00 C ATOM 555 C ASP A 38 -10.982 2.017 2.166 1.00 0.00 C ATOM 556 O ASP A 38 -11.191 3.122 2.668 1.00 0.00 O ATOM 557 CB ASP A 38 -12.544 0.426 1.094 1.00 0.00 C ATOM 558 CG ASP A 38 -12.158 -0.811 0.314 1.00 0.00 C ATOM 559 OD1 ASP A 38 -11.080 -1.387 0.592 1.00 0.00 O ATOM 560 OD2 ASP A 38 -12.932 -1.218 -0.575 1.00 0.00 O1- ATOM 0 H ASP A 38 -10.612 0.278 -0.440 1.00 0.00 H new ATOM 0 HA ASP A 38 -12.162 2.441 0.421 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -12.550 0.191 2.158 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -13.560 0.716 0.826 1.00 0.00 H new ATOM 565 N PHE A 39 -10.226 1.090 2.708 1.00 0.00 N ATOM 566 CA PHE A 39 -9.467 1.295 3.925 1.00 0.00 C ATOM 567 C PHE A 39 -8.190 2.032 3.576 1.00 0.00 C ATOM 568 O PHE A 39 -7.877 2.180 2.397 1.00 0.00 O ATOM 569 CB PHE A 39 -9.141 -0.050 4.558 1.00 0.00 C ATOM 570 CG PHE A 39 -10.323 -0.975 4.619 1.00 0.00 C ATOM 571 CD1 PHE A 39 -10.415 -2.059 3.762 1.00 0.00 C ATOM 572 CD2 PHE A 39 -11.350 -0.750 5.523 1.00 0.00 C ATOM 573 CE1 PHE A 39 -11.509 -2.902 3.805 1.00 0.00 C ATOM 574 CE2 PHE A 39 -12.445 -1.592 5.571 1.00 0.00 C ATOM 575 CZ PHE A 39 -12.524 -2.669 4.711 1.00 0.00 C ATOM 0 H PHE A 39 -10.118 0.157 2.311 1.00 0.00 H new ATOM 0 HA PHE A 39 -10.047 1.882 4.637 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -8.342 -0.528 3.991 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -8.762 0.112 5.567 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -9.623 -2.248 3.052 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -11.294 0.092 6.197 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -11.570 -3.743 3.130 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -13.238 -1.408 6.281 1.00 0.00 H new ATOM 0 HZ PHE A 39 -13.379 -3.328 4.747 1.00 0.00 H new ATOM 585 N ARG A 40 -7.470 2.534 4.558 1.00 0.00 N ATOM 586 CA ARG A 40 -6.274 3.285 4.248 1.00 0.00 C ATOM 587 C ARG A 40 -5.054 2.664 4.920 1.00 0.00 C ATOM 588 O ARG A 40 -5.006 2.472 6.135 1.00 0.00 O ATOM 589 CB ARG A 40 -6.460 4.753 4.650 1.00 0.00 C ATOM 590 CG ARG A 40 -6.559 4.991 6.150 1.00 0.00 C ATOM 591 CD ARG A 40 -7.074 6.386 6.458 1.00 0.00 C ATOM 592 NE ARG A 40 -6.424 7.401 5.633 1.00 0.00 N ATOM 593 CZ ARG A 40 -6.158 8.640 6.037 1.00 0.00 C ATOM 594 NH1 ARG A 40 -6.443 9.021 7.274 1.00 0.00 N1+ ATOM 595 NH2 ARG A 40 -5.605 9.500 5.196 1.00 0.00 N ATOM 0 H ARG A 40 -7.684 2.439 5.551 1.00 0.00 H new ATOM 0 HA ARG A 40 -6.100 3.249 3.173 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -5.624 5.332 4.258 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -7.363 5.135 4.174 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -7.224 4.250 6.594 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -5.579 4.854 6.607 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -8.151 6.420 6.294 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -6.905 6.611 7.511 1.00 0.00 H new ATOM 0 HE ARG A 40 -6.156 7.142 4.683 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -6.870 8.362 7.925 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -6.235 9.973 7.575 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -5.385 9.211 4.243 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -5.399 10.451 5.501 1.00 0.00 H new ATOM 609 N CYS A 41 -4.089 2.305 4.093 1.00 0.00 N ATOM 610 CA CYS A 41 -2.825 1.759 4.552 1.00 0.00 C ATOM 611 C CYS A 41 -1.631 2.470 3.833 1.00 0.00 C ATOM 612 O CYS A 41 -1.745 2.803 2.653 1.00 0.00 O ATOM 613 CB CYS A 41 -2.873 0.240 4.316 1.00 0.00 C ATOM 614 SG CYS A 41 -2.771 -0.800 5.836 1.00 0.00 S ATOM 0 H CYS A 41 -4.161 2.384 3.079 1.00 0.00 H new ATOM 0 HA CYS A 41 -2.666 1.939 5.615 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -3.799 -0.000 3.793 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -2.052 -0.034 3.653 1.00 0.00 H new ATOM 619 N TRP A 42 -0.522 2.742 4.545 1.00 0.00 N ATOM 620 CA TRP A 42 0.702 3.357 3.940 1.00 0.00 C ATOM 621 C TRP A 42 1.646 2.321 3.275 1.00 0.00 C ATOM 622 O TRP A 42 2.385 1.626 3.968 1.00 0.00 O ATOM 623 CB TRP A 42 1.540 4.083 5.014 1.00 0.00 C ATOM 624 CG TRP A 42 0.913 5.296 5.635 1.00 0.00 C ATOM 625 CD1 TRP A 42 0.154 5.339 6.769 1.00 0.00 C ATOM 626 CD2 TRP A 42 1.020 6.649 5.174 1.00 0.00 C ATOM 627 NE1 TRP A 42 -0.229 6.632 7.032 1.00 0.00 N ATOM 628 CE2 TRP A 42 0.286 7.454 6.063 1.00 0.00 C ATOM 629 CE3 TRP A 42 1.654 7.255 4.091 1.00 0.00 C ATOM 630 CZ2 TRP A 42 0.173 8.834 5.897 1.00 0.00 C ATOM 631 CZ3 TRP A 42 1.540 8.618 3.925 1.00 0.00 C ATOM 632 CH2 TRP A 42 0.803 9.396 4.820 1.00 0.00 C ATOM 0 H TRP A 42 -0.436 2.550 5.543 1.00 0.00 H new ATOM 0 HA TRP A 42 0.325 4.044 3.182 1.00 0.00 H new ATOM 0 HB2 TRP A 42 1.770 3.372 5.808 1.00 0.00 H new ATOM 0 HB3 TRP A 42 2.489 4.379 4.566 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -0.107 4.482 7.372 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -0.803 6.932 7.820 1.00 0.00 H new ATOM 0 HE3 TRP A 42 2.227 6.664 3.391 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -0.391 9.437 6.593 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 2.029 9.093 3.088 1.00 0.00 H new ATOM 0 HH2 TRP A 42 0.729 10.461 4.659 1.00 0.00 H new ATOM 643 N CYS A 43 1.674 2.221 1.950 1.00 0.00 N ATOM 644 CA CYS A 43 2.641 1.315 1.319 1.00 0.00 C ATOM 645 C CYS A 43 3.918 2.076 0.965 1.00 0.00 C ATOM 646 O CYS A 43 3.884 3.098 0.280 1.00 0.00 O ATOM 647 CB CYS A 43 2.063 0.600 0.086 1.00 0.00 C ATOM 648 SG CYS A 43 3.080 -0.772 -0.532 1.00 0.00 S ATOM 0 H CYS A 43 1.067 2.732 1.309 1.00 0.00 H new ATOM 0 HA CYS A 43 2.880 0.535 2.042 1.00 0.00 H new ATOM 0 HB2 CYS A 43 1.072 0.219 0.334 1.00 0.00 H new ATOM 0 HB3 CYS A 43 1.933 1.329 -0.714 1.00 0.00 H new ATOM 653 N THR A 44 5.038 1.572 1.467 1.00 0.00 N ATOM 654 CA THR A 44 6.324 2.237 1.325 1.00 0.00 C ATOM 655 C THR A 44 7.230 1.482 0.366 1.00 0.00 C ATOM 656 O THR A 44 7.256 0.246 0.381 1.00 0.00 O ATOM 657 CB THR A 44 7.026 2.332 2.688 1.00 0.00 C ATOM 658 OG1 THR A 44 6.079 2.708 3.687 1.00 0.00 O ATOM 659 CG2 THR A 44 8.166 3.327 2.653 1.00 0.00 C ATOM 0 H THR A 44 5.079 0.693 1.983 1.00 0.00 H new ATOM 0 HA THR A 44 6.135 3.235 0.929 1.00 0.00 H new ATOM 0 HB THR A 44 7.444 1.354 2.927 1.00 0.00 H new ATOM 0 HG1 THR A 44 6.430 3.464 4.202 1.00 0.00 H new ATOM 0 HG21 THR A 44 8.641 3.370 3.633 1.00 0.00 H new ATOM 0 HG22 THR A 44 8.898 3.016 1.908 1.00 0.00 H new ATOM 0 HG23 THR A 44 7.781 4.313 2.393 1.00 0.00 H new ATOM 667 N ASN A 45 7.968 2.231 -0.446 1.00 0.00 N ATOM 668 CA ASN A 45 8.912 1.672 -1.402 1.00 0.00 C ATOM 669 C ASN A 45 10.027 2.685 -1.666 1.00 0.00 C ATOM 670 O ASN A 45 9.861 3.871 -1.413 1.00 0.00 O ATOM 671 CB ASN A 45 8.184 1.317 -2.704 1.00 0.00 C ATOM 672 CG ASN A 45 9.074 0.622 -3.718 1.00 0.00 C ATOM 673 OD1 ASN A 45 9.667 1.261 -4.583 1.00 0.00 O ATOM 674 ND2 ASN A 45 9.184 -0.692 -3.602 1.00 0.00 N ATOM 0 H ASN A 45 7.926 3.250 -0.458 1.00 0.00 H new ATOM 0 HA ASN A 45 9.352 0.762 -0.995 1.00 0.00 H new ATOM 0 HB2 ASN A 45 7.335 0.673 -2.474 1.00 0.00 H new ATOM 0 HB3 ASN A 45 7.782 2.228 -3.148 1.00 0.00 H new ATOM 0 HD21 ASN A 45 9.779 -1.213 -4.246 1.00 0.00 H new ATOM 0 HD22 ASN A 45 8.673 -1.184 -2.869 1.00 0.00 H new ATOM 681 N ARG A 46 11.170 2.227 -2.140 1.00 0.00 N ATOM 682 CA ARG A 46 12.266 3.137 -2.443 1.00 0.00 C ATOM 683 C ARG A 46 12.190 3.602 -3.891 1.00 0.00 C ATOM 684 O ARG A 46 12.256 2.800 -4.821 1.00 0.00 O ATOM 685 CB ARG A 46 13.630 2.509 -2.118 1.00 0.00 C ATOM 686 CG ARG A 46 13.657 0.990 -2.145 1.00 0.00 C ATOM 687 CD ARG A 46 13.670 0.446 -3.559 1.00 0.00 C ATOM 688 NE ARG A 46 13.610 -1.012 -3.581 1.00 0.00 N ATOM 689 CZ ARG A 46 13.432 -1.737 -4.683 1.00 0.00 C ATOM 690 NH1 ARG A 46 13.311 -1.143 -5.866 1.00 0.00 N1+ ATOM 691 NH2 ARG A 46 13.390 -3.059 -4.598 1.00 0.00 N ATOM 0 H ARG A 46 11.366 1.243 -2.323 1.00 0.00 H new ATOM 0 HA ARG A 46 12.163 4.014 -1.803 1.00 0.00 H new ATOM 0 HB2 ARG A 46 14.365 2.884 -2.830 1.00 0.00 H new ATOM 0 HB3 ARG A 46 13.943 2.846 -1.130 1.00 0.00 H new ATOM 0 HG2 ARG A 46 14.538 0.634 -1.612 1.00 0.00 H new ATOM 0 HG3 ARG A 46 12.786 0.603 -1.616 1.00 0.00 H new ATOM 0 HD2 ARG A 46 12.824 0.853 -4.112 1.00 0.00 H new ATOM 0 HD3 ARG A 46 14.574 0.780 -4.068 1.00 0.00 H new ATOM 0 HE ARG A 46 13.711 -1.507 -2.695 1.00 0.00 H new ATOM 0 HH11 ARG A 46 13.354 -0.126 -5.933 1.00 0.00 H new ATOM 0 HH12 ARG A 46 13.175 -1.704 -6.707 1.00 0.00 H new ATOM 0 HH21 ARG A 46 13.494 -3.515 -3.692 1.00 0.00 H new ATOM 0 HH22 ARG A 46 13.254 -3.620 -5.439 1.00 0.00 H new ATOM 705 N CYS A 47 12.027 4.903 -4.070 1.00 0.00 N ATOM 706 CA CYS A 47 11.860 5.479 -5.390 1.00 0.00 C ATOM 707 C CYS A 47 13.116 6.238 -5.800 1.00 0.00 C ATOM 708 O CYS A 47 13.496 6.169 -6.986 1.00 0.00 O ATOM 709 CB CYS A 47 10.624 6.393 -5.426 1.00 0.00 C ATOM 710 SG CYS A 47 10.732 7.907 -4.403 1.00 0.00 S ATOM 711 OXT CYS A 47 13.752 6.863 -4.922 1.00 0.00 O ATOM 0 H CYS A 47 12.007 5.583 -3.310 1.00 0.00 H new ATOM 0 HA CYS A 47 11.703 4.673 -6.107 1.00 0.00 H new ATOM 0 HB2 CYS A 47 10.441 6.686 -6.460 1.00 0.00 H new ATOM 0 HB3 CYS A 47 9.758 5.817 -5.100 1.00 0.00 H new