USER MOD reduce.3.24.130724 H: found=0, std=0, add=230, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 232 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 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= -0.681 K(o=-0.68,f=-1.4!) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 160:sc= -0.068 (180deg=-0.395) USER MOD Single : A 19 SER OG : rot 95:sc= 0.00823 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0437) USER MOD Single : A 28 THR OG1 : rot 133:sc= 1.22 USER MOD Single : A 32 LYS NZ :NH3+ -151:sc= -0.198 (180deg=-1.13) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 16 N CYS A 2 3.673 -1.811 -0.203 1.00 0.00 N ATOM 17 CA CYS A 2 4.406 -3.069 -0.262 1.00 0.00 C ATOM 18 C CYS A 2 4.069 -3.952 0.937 1.00 0.00 C ATOM 19 O CYS A 2 3.683 -3.457 1.997 1.00 0.00 O ATOM 20 CB CYS A 2 5.913 -2.805 -0.306 1.00 0.00 C ATOM 21 SG CYS A 2 6.482 -1.547 0.883 1.00 0.00 S ATOM 0 HA CYS A 2 4.108 -3.591 -1.171 1.00 0.00 H new ATOM 0 HB2 CYS A 2 6.441 -3.739 -0.111 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.186 -2.488 -1.313 1.00 0.00 H new ATOM 26 N LEU A 3 4.217 -5.260 0.761 1.00 0.00 N ATOM 27 CA LEU A 3 3.929 -6.213 1.828 1.00 0.00 C ATOM 28 C LEU A 3 4.872 -6.009 3.009 1.00 0.00 C ATOM 29 O LEU A 3 5.965 -6.572 3.046 1.00 0.00 O ATOM 30 CB LEU A 3 4.049 -7.645 1.305 1.00 0.00 C ATOM 31 CG LEU A 3 5.296 -7.955 0.475 1.00 0.00 C ATOM 32 CD1 LEU A 3 6.273 -8.801 1.276 1.00 0.00 C ATOM 33 CD2 LEU A 3 4.914 -8.658 -0.819 1.00 0.00 C ATOM 0 H LEU A 3 4.535 -5.685 -0.110 1.00 0.00 H new ATOM 0 HA LEU A 3 2.908 -6.042 2.169 1.00 0.00 H new ATOM 0 HB2 LEU A 3 4.026 -8.325 2.157 1.00 0.00 H new ATOM 0 HB3 LEU A 3 3.170 -7.864 0.699 1.00 0.00 H new ATOM 0 HG LEU A 3 5.785 -7.014 0.223 1.00 0.00 H new ATOM 0 HD11 LEU A 3 7.154 -9.012 0.670 1.00 0.00 H new ATOM 0 HD12 LEU A 3 6.571 -8.260 2.174 1.00 0.00 H new ATOM 0 HD13 LEU A 3 5.795 -9.739 1.559 1.00 0.00 H new ATOM 0 HD21 LEU A 3 5.813 -8.871 -1.397 1.00 0.00 H new ATOM 0 HD22 LEU A 3 4.402 -9.592 -0.588 1.00 0.00 H new ATOM 0 HD23 LEU A 3 4.253 -8.016 -1.401 1.00 0.00 H new ATOM 45 N GLU A 4 4.439 -5.203 3.973 1.00 0.00 N ATOM 46 CA GLU A 4 5.245 -4.927 5.157 1.00 0.00 C ATOM 47 C GLU A 4 4.936 -5.924 6.270 1.00 0.00 C ATOM 48 O GLU A 4 5.403 -7.063 6.245 1.00 0.00 O ATOM 49 CB GLU A 4 4.995 -3.500 5.650 1.00 0.00 C ATOM 50 CG GLU A 4 5.617 -2.433 4.766 1.00 0.00 C ATOM 51 CD GLU A 4 5.094 -1.043 5.074 1.00 0.00 C ATOM 52 OE1 GLU A 4 4.514 -0.855 6.163 1.00 0.00 O ATOM 53 OE2 GLU A 4 5.266 -0.143 4.224 1.00 0.00 O ATOM 0 H GLU A 4 3.535 -4.730 3.958 1.00 0.00 H new ATOM 0 HA GLU A 4 6.295 -5.030 4.883 1.00 0.00 H new ATOM 0 HB2 GLU A 4 3.920 -3.329 5.710 1.00 0.00 H new ATOM 0 HB3 GLU A 4 5.391 -3.399 6.660 1.00 0.00 H new ATOM 0 HG2 GLU A 4 6.699 -2.446 4.893 1.00 0.00 H new ATOM 0 HG3 GLU A 4 5.416 -2.670 3.721 1.00 0.00 H new ATOM 60 N ILE A 5 4.146 -5.486 7.245 1.00 0.00 N ATOM 61 CA ILE A 5 3.774 -6.339 8.367 1.00 0.00 C ATOM 62 C ILE A 5 2.490 -7.107 8.071 1.00 0.00 C ATOM 63 O ILE A 5 1.560 -6.573 7.467 1.00 0.00 O ATOM 64 CB ILE A 5 3.583 -5.521 9.657 1.00 0.00 C ATOM 65 CG1 ILE A 5 3.456 -6.453 10.864 1.00 0.00 C ATOM 66 CG2 ILE A 5 2.359 -4.626 9.541 1.00 0.00 C ATOM 67 CD1 ILE A 5 4.748 -6.632 11.629 1.00 0.00 C ATOM 0 H ILE A 5 3.752 -4.546 7.280 1.00 0.00 H new ATOM 0 HA ILE A 5 4.592 -7.045 8.512 1.00 0.00 H new ATOM 0 HB ILE A 5 4.459 -4.888 9.801 1.00 0.00 H new ATOM 0 HG12 ILE A 5 2.696 -6.059 11.538 1.00 0.00 H new ATOM 0 HG13 ILE A 5 3.106 -7.428 10.524 1.00 0.00 H new ATOM 0 HG21 ILE A 5 2.238 -4.054 10.461 1.00 0.00 H new ATOM 0 HG22 ILE A 5 2.487 -3.941 8.703 1.00 0.00 H new ATOM 0 HG23 ILE A 5 1.474 -5.240 9.376 1.00 0.00 H new ATOM 0 HD11 ILE A 5 4.582 -7.305 12.470 1.00 0.00 H new ATOM 0 HD12 ILE A 5 5.506 -7.055 10.970 1.00 0.00 H new ATOM 0 HD13 ILE A 5 5.089 -5.665 11.999 1.00 0.00 H new ATOM 79 N PHE A 6 2.447 -8.364 8.501 1.00 0.00 N ATOM 80 CA PHE A 6 1.277 -9.206 8.284 1.00 0.00 C ATOM 81 C PHE A 6 0.929 -9.281 6.800 1.00 0.00 C ATOM 82 O PHE A 6 -0.180 -9.666 6.429 1.00 0.00 O ATOM 83 CB PHE A 6 0.081 -8.669 9.073 1.00 0.00 C ATOM 84 CG PHE A 6 0.330 -8.580 10.551 1.00 0.00 C ATOM 85 CD1 PHE A 6 0.502 -9.727 11.309 1.00 0.00 C ATOM 86 CD2 PHE A 6 0.392 -7.348 11.184 1.00 0.00 C ATOM 87 CE1 PHE A 6 0.732 -9.648 12.670 1.00 0.00 C ATOM 88 CE2 PHE A 6 0.621 -7.263 12.544 1.00 0.00 C ATOM 89 CZ PHE A 6 0.790 -8.415 13.288 1.00 0.00 C ATOM 0 H PHE A 6 3.209 -8.821 9.002 1.00 0.00 H new ATOM 0 HA PHE A 6 1.513 -10.210 8.636 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -0.178 -7.680 8.696 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -0.780 -9.313 8.896 1.00 0.00 H new ATOM 0 HD1 PHE A 6 0.456 -10.694 10.831 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.260 -6.444 10.607 1.00 0.00 H new ATOM 0 HE1 PHE A 6 0.866 -10.550 13.249 1.00 0.00 H new ATOM 0 HE2 PHE A 6 0.668 -6.297 13.025 1.00 0.00 H new ATOM 0 HZ PHE A 6 0.967 -8.351 14.351 1.00 0.00 H new ATOM 99 N LYS A 7 1.884 -8.910 5.955 1.00 0.00 N ATOM 100 CA LYS A 7 1.682 -8.934 4.511 1.00 0.00 C ATOM 101 C LYS A 7 2.332 -10.168 3.892 1.00 0.00 C ATOM 102 O LYS A 7 3.500 -10.459 4.147 1.00 0.00 O ATOM 103 CB LYS A 7 2.256 -7.667 3.873 1.00 0.00 C ATOM 104 CG LYS A 7 1.719 -6.383 4.481 1.00 0.00 C ATOM 105 CD LYS A 7 0.249 -6.510 4.843 1.00 0.00 C ATOM 106 CE LYS A 7 -0.363 -5.156 5.172 1.00 0.00 C ATOM 107 NZ LYS A 7 -0.819 -4.442 3.948 1.00 0.00 N ATOM 0 H LYS A 7 2.807 -8.588 6.246 1.00 0.00 H new ATOM 0 HA LYS A 7 0.610 -8.975 4.320 1.00 0.00 H new ATOM 0 HB2 LYS A 7 3.341 -7.680 3.972 1.00 0.00 H new ATOM 0 HB3 LYS A 7 2.033 -7.675 2.806 1.00 0.00 H new ATOM 0 HG2 LYS A 7 2.294 -6.133 5.373 1.00 0.00 H new ATOM 0 HG3 LYS A 7 1.852 -5.562 3.776 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -0.293 -6.964 4.013 1.00 0.00 H new ATOM 0 HD3 LYS A 7 0.140 -7.177 5.698 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -1.207 -5.293 5.848 1.00 0.00 H new ATOM 0 HE3 LYS A 7 0.370 -4.544 5.698 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -1.230 -3.524 4.214 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -0.009 -4.288 3.314 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -1.537 -5.014 3.460 1.00 0.00 H new ATOM 121 N ALA A 8 1.568 -10.887 3.076 1.00 0.00 N ATOM 122 CA ALA A 8 2.071 -12.086 2.417 1.00 0.00 C ATOM 123 C ALA A 8 3.188 -11.746 1.437 1.00 0.00 C ATOM 124 O ALA A 8 3.101 -10.767 0.695 1.00 0.00 O ATOM 125 CB ALA A 8 0.939 -12.809 1.702 1.00 0.00 C ATOM 0 H ALA A 8 0.598 -10.660 2.856 1.00 0.00 H new ATOM 0 HA ALA A 8 2.483 -12.746 3.181 1.00 0.00 H new ATOM 0 HB1 ALA A 8 1.329 -13.702 1.214 1.00 0.00 H new ATOM 0 HB2 ALA A 8 0.175 -13.094 2.425 1.00 0.00 H new ATOM 0 HB3 ALA A 8 0.501 -12.149 0.953 1.00 0.00 H new ATOM 131 N CYS A 9 4.238 -12.560 1.438 1.00 0.00 N ATOM 132 CA CYS A 9 5.374 -12.346 0.550 1.00 0.00 C ATOM 133 C CYS A 9 5.373 -13.361 -0.589 1.00 0.00 C ATOM 134 O CYS A 9 5.207 -14.559 -0.366 1.00 0.00 O ATOM 135 CB CYS A 9 6.685 -12.442 1.332 1.00 0.00 C ATOM 136 SG CYS A 9 6.929 -14.035 2.182 1.00 0.00 S ATOM 0 H CYS A 9 4.326 -13.375 2.045 1.00 0.00 H new ATOM 0 HA CYS A 9 5.286 -11.347 0.123 1.00 0.00 H new ATOM 0 HB2 CYS A 9 7.517 -12.276 0.647 1.00 0.00 H new ATOM 0 HB3 CYS A 9 6.715 -11.640 2.070 1.00 0.00 H new ATOM 141 N ASN A 10 5.559 -12.872 -1.811 1.00 0.00 N ATOM 142 CA ASN A 10 5.579 -13.736 -2.985 1.00 0.00 C ATOM 143 C ASN A 10 6.924 -14.444 -3.117 1.00 0.00 C ATOM 144 O ASN A 10 7.966 -13.932 -2.706 1.00 0.00 O ATOM 145 CB ASN A 10 5.293 -12.921 -4.249 1.00 0.00 C ATOM 146 CG ASN A 10 6.157 -11.678 -4.343 1.00 0.00 C ATOM 147 OD1 ASN A 10 7.321 -11.686 -3.942 1.00 0.00 O ATOM 148 ND2 ASN A 10 5.589 -10.602 -4.875 1.00 0.00 N ATOM 0 H ASN A 10 5.698 -11.882 -2.014 1.00 0.00 H new ATOM 0 HA ASN A 10 4.802 -14.490 -2.863 1.00 0.00 H new ATOM 0 HB2 ASN A 10 5.462 -13.545 -5.126 1.00 0.00 H new ATOM 0 HB3 ASN A 10 4.242 -12.632 -4.262 1.00 0.00 H new ATOM 0 HD21 ASN A 10 6.121 -9.736 -4.965 1.00 0.00 H new ATOM 0 HD22 ASN A 10 4.621 -10.641 -5.194 1.00 0.00 H new ATOM 206 N GLN A 15 11.730 -11.037 -0.673 1.00 0.00 N ATOM 207 CA GLN A 15 12.374 -9.959 0.068 1.00 0.00 C ATOM 208 C GLN A 15 11.347 -8.943 0.557 1.00 0.00 C ATOM 209 O GLN A 15 10.804 -8.166 -0.229 1.00 0.00 O ATOM 210 CB GLN A 15 13.419 -9.264 -0.807 1.00 0.00 C ATOM 211 CG GLN A 15 14.782 -9.937 -0.779 1.00 0.00 C ATOM 212 CD GLN A 15 15.858 -9.103 -1.445 1.00 0.00 C ATOM 213 OE1 GLN A 15 15.688 -8.630 -2.569 1.00 0.00 O ATOM 214 NE2 GLN A 15 16.976 -8.918 -0.753 1.00 0.00 N ATOM 0 HA GLN A 15 12.868 -10.395 0.936 1.00 0.00 H new ATOM 0 HB2 GLN A 15 13.058 -9.235 -1.835 1.00 0.00 H new ATOM 0 HB3 GLN A 15 13.527 -8.230 -0.478 1.00 0.00 H new ATOM 0 HG2 GLN A 15 15.066 -10.131 0.255 1.00 0.00 H new ATOM 0 HG3 GLN A 15 14.716 -10.904 -1.278 1.00 0.00 H new ATOM 0 HE21 GLN A 15 17.075 -9.328 0.176 1.00 0.00 H new ATOM 0 HE22 GLN A 15 17.736 -8.366 -1.150 1.00 0.00 H new ATOM 223 N CYS A 16 11.083 -8.956 1.859 1.00 0.00 N ATOM 224 CA CYS A 16 10.119 -8.038 2.453 1.00 0.00 C ATOM 225 C CYS A 16 10.543 -6.588 2.235 1.00 0.00 C ATOM 226 O CYS A 16 11.733 -6.284 2.149 1.00 0.00 O ATOM 227 CB CYS A 16 9.973 -8.317 3.950 1.00 0.00 C ATOM 228 SG CYS A 16 8.271 -8.146 4.576 1.00 0.00 S ATOM 0 H CYS A 16 11.523 -9.593 2.523 1.00 0.00 H new ATOM 0 HA CYS A 16 9.157 -8.195 1.965 1.00 0.00 H new ATOM 0 HB2 CYS A 16 10.325 -9.328 4.156 1.00 0.00 H new ATOM 0 HB3 CYS A 16 10.621 -7.635 4.501 1.00 0.00 H new ATOM 233 N CYS A 17 9.561 -5.698 2.146 1.00 0.00 N ATOM 234 CA CYS A 17 9.830 -4.280 1.937 1.00 0.00 C ATOM 235 C CYS A 17 10.871 -3.772 2.930 1.00 0.00 C ATOM 236 O CYS A 17 10.976 -4.275 4.049 1.00 0.00 O ATOM 237 CB CYS A 17 8.540 -3.469 2.074 1.00 0.00 C ATOM 238 SG CYS A 17 8.503 -1.954 1.063 1.00 0.00 S ATOM 0 H CYS A 17 8.571 -5.933 2.215 1.00 0.00 H new ATOM 0 HA CYS A 17 10.224 -4.155 0.928 1.00 0.00 H new ATOM 0 HB2 CYS A 17 7.696 -4.100 1.795 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.403 -3.198 3.121 1.00 0.00 H new ATOM 243 N LYS A 18 11.639 -2.771 2.513 1.00 0.00 N ATOM 244 CA LYS A 18 12.672 -2.193 3.364 1.00 0.00 C ATOM 245 C LYS A 18 12.106 -1.055 4.208 1.00 0.00 C ATOM 246 O LYS A 18 12.730 -0.002 4.346 1.00 0.00 O ATOM 247 CB LYS A 18 13.836 -1.680 2.513 1.00 0.00 C ATOM 248 CG LYS A 18 14.777 -2.777 2.047 1.00 0.00 C ATOM 249 CD LYS A 18 14.325 -3.377 0.726 1.00 0.00 C ATOM 250 CE LYS A 18 14.651 -2.460 -0.443 1.00 0.00 C ATOM 251 NZ LYS A 18 16.119 -2.324 -0.649 1.00 0.00 N ATOM 0 H LYS A 18 11.565 -2.343 1.590 1.00 0.00 H new ATOM 0 HA LYS A 18 13.036 -2.973 4.033 1.00 0.00 H new ATOM 0 HB2 LYS A 18 13.437 -1.160 1.642 1.00 0.00 H new ATOM 0 HB3 LYS A 18 14.402 -0.948 3.089 1.00 0.00 H new ATOM 0 HG2 LYS A 18 15.783 -2.372 1.938 1.00 0.00 H new ATOM 0 HG3 LYS A 18 14.828 -3.559 2.804 1.00 0.00 H new ATOM 0 HD2 LYS A 18 14.810 -4.342 0.579 1.00 0.00 H new ATOM 0 HD3 LYS A 18 13.251 -3.561 0.757 1.00 0.00 H new ATOM 0 HE2 LYS A 18 14.192 -2.852 -1.351 1.00 0.00 H new ATOM 0 HE3 LYS A 18 14.217 -1.476 -0.265 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 16.304 -1.991 -1.617 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 16.503 -1.639 0.033 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 16.576 -3.247 -0.507 1.00 0.00 H new ATOM 265 N SER A 19 10.923 -1.274 4.773 1.00 0.00 N ATOM 266 CA SER A 19 10.273 -0.266 5.602 1.00 0.00 C ATOM 267 C SER A 19 10.264 -0.691 7.067 1.00 0.00 C ATOM 268 O SER A 19 9.799 0.046 7.936 1.00 0.00 O ATOM 269 CB SER A 19 8.841 -0.025 5.120 1.00 0.00 C ATOM 270 OG SER A 19 8.829 0.536 3.819 1.00 0.00 O ATOM 0 H SER A 19 10.395 -2.141 4.672 1.00 0.00 H new ATOM 0 HA SER A 19 10.839 0.661 5.514 1.00 0.00 H new ATOM 0 HB2 SER A 19 8.291 -0.966 5.119 1.00 0.00 H new ATOM 0 HB3 SER A 19 8.328 0.643 5.812 1.00 0.00 H new ATOM 0 HG SER A 19 8.727 -0.178 3.156 1.00 0.00 H new ATOM 276 N SER A 20 10.780 -1.887 7.333 1.00 0.00 N ATOM 277 CA SER A 20 10.828 -2.414 8.692 1.00 0.00 C ATOM 278 C SER A 20 11.503 -3.782 8.721 1.00 0.00 C ATOM 279 O SER A 20 11.438 -4.540 7.753 1.00 0.00 O ATOM 280 CB SER A 20 9.416 -2.517 9.272 1.00 0.00 C ATOM 281 OG SER A 20 9.347 -1.921 10.556 1.00 0.00 O ATOM 0 H SER A 20 11.171 -2.509 6.625 1.00 0.00 H new ATOM 0 HA SER A 20 11.414 -1.726 9.301 1.00 0.00 H new ATOM 0 HB2 SER A 20 8.708 -2.029 8.602 1.00 0.00 H new ATOM 0 HB3 SER A 20 9.122 -3.565 9.338 1.00 0.00 H new ATOM 0 HG SER A 20 8.434 -1.999 10.904 1.00 0.00 H new ATOM 287 N LYS A 21 12.151 -4.091 9.839 1.00 0.00 N ATOM 288 CA LYS A 21 12.838 -5.368 9.997 1.00 0.00 C ATOM 289 C LYS A 21 11.837 -6.514 10.104 1.00 0.00 C ATOM 290 O LYS A 21 11.486 -6.944 11.204 1.00 0.00 O ATOM 291 CB LYS A 21 13.731 -5.339 11.239 1.00 0.00 C ATOM 292 CG LYS A 21 14.748 -4.210 11.231 1.00 0.00 C ATOM 293 CD LYS A 21 15.768 -4.371 12.345 1.00 0.00 C ATOM 294 CE LYS A 21 16.521 -3.074 12.603 1.00 0.00 C ATOM 295 NZ LYS A 21 17.342 -3.146 13.843 1.00 0.00 N ATOM 0 H LYS A 21 12.215 -3.475 10.649 1.00 0.00 H new ATOM 0 HA LYS A 21 13.458 -5.531 9.115 1.00 0.00 H new ATOM 0 HB2 LYS A 21 13.103 -5.245 12.125 1.00 0.00 H new ATOM 0 HB3 LYS A 21 14.257 -6.290 11.320 1.00 0.00 H new ATOM 0 HG2 LYS A 21 15.259 -4.187 10.269 1.00 0.00 H new ATOM 0 HG3 LYS A 21 14.234 -3.255 11.342 1.00 0.00 H new ATOM 0 HD2 LYS A 21 15.264 -4.688 13.258 1.00 0.00 H new ATOM 0 HD3 LYS A 21 16.475 -5.157 12.081 1.00 0.00 H new ATOM 0 HE2 LYS A 21 17.166 -2.854 11.753 1.00 0.00 H new ATOM 0 HE3 LYS A 21 15.810 -2.252 12.685 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 17.839 -2.243 13.983 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 16.724 -3.331 14.658 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 18.038 -3.914 13.755 1.00 0.00 H new ATOM 309 N LEU A 22 11.383 -7.006 8.957 1.00 0.00 N ATOM 310 CA LEU A 22 10.424 -8.104 8.922 1.00 0.00 C ATOM 311 C LEU A 22 10.956 -9.266 8.088 1.00 0.00 C ATOM 312 O LEU A 22 11.716 -9.067 7.141 1.00 0.00 O ATOM 313 CB LEU A 22 9.088 -7.623 8.352 1.00 0.00 C ATOM 314 CG LEU A 22 8.450 -6.426 9.057 1.00 0.00 C ATOM 315 CD1 LEU A 22 7.364 -5.810 8.188 1.00 0.00 C ATOM 316 CD2 LEU A 22 7.883 -6.841 10.407 1.00 0.00 C ATOM 0 H LEU A 22 11.664 -6.662 8.039 1.00 0.00 H new ATOM 0 HA LEU A 22 10.272 -8.453 9.943 1.00 0.00 H new ATOM 0 HB2 LEU A 22 9.235 -7.366 7.303 1.00 0.00 H new ATOM 0 HB3 LEU A 22 8.383 -8.454 8.381 1.00 0.00 H new ATOM 0 HG LEU A 22 9.222 -5.675 9.225 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.922 -4.960 8.707 1.00 0.00 H new ATOM 0 HD12 LEU A 22 7.798 -5.475 7.246 1.00 0.00 H new ATOM 0 HD13 LEU A 22 6.593 -6.554 7.988 1.00 0.00 H new ATOM 0 HD21 LEU A 22 7.433 -5.976 10.894 1.00 0.00 H new ATOM 0 HD22 LEU A 22 7.125 -7.611 10.262 1.00 0.00 H new ATOM 0 HD23 LEU A 22 8.684 -7.234 11.033 1.00 0.00 H new ATOM 328 N VAL A 23 10.549 -10.480 8.446 1.00 0.00 N ATOM 329 CA VAL A 23 10.983 -11.673 7.730 1.00 0.00 C ATOM 330 C VAL A 23 9.832 -12.658 7.555 1.00 0.00 C ATOM 331 O VAL A 23 8.963 -12.774 8.421 1.00 0.00 O ATOM 332 CB VAL A 23 12.140 -12.378 8.462 1.00 0.00 C ATOM 333 CG1 VAL A 23 13.434 -11.596 8.293 1.00 0.00 C ATOM 334 CG2 VAL A 23 11.806 -12.561 9.935 1.00 0.00 C ATOM 0 H VAL A 23 9.919 -10.663 9.227 1.00 0.00 H new ATOM 0 HA VAL A 23 11.330 -11.345 6.750 1.00 0.00 H new ATOM 0 HB VAL A 23 12.279 -13.364 8.020 1.00 0.00 H new ATOM 0 HG11 VAL A 23 14.240 -12.109 8.817 1.00 0.00 H new ATOM 0 HG12 VAL A 23 13.679 -11.522 7.233 1.00 0.00 H new ATOM 0 HG13 VAL A 23 13.311 -10.595 8.707 1.00 0.00 H new ATOM 0 HG21 VAL A 23 12.635 -13.061 10.437 1.00 0.00 H new ATOM 0 HG22 VAL A 23 11.639 -11.587 10.394 1.00 0.00 H new ATOM 0 HG23 VAL A 23 10.905 -13.167 10.031 1.00 0.00 H new ATOM 344 N CYS A 24 9.831 -13.365 6.431 1.00 0.00 N ATOM 345 CA CYS A 24 8.787 -14.341 6.141 1.00 0.00 C ATOM 346 C CYS A 24 9.388 -15.640 5.613 1.00 0.00 C ATOM 347 O CYS A 24 8.668 -16.533 5.167 1.00 0.00 O ATOM 348 CB CYS A 24 7.797 -13.773 5.122 1.00 0.00 C ATOM 349 SG CYS A 24 8.485 -13.577 3.447 1.00 0.00 S ATOM 0 H CYS A 24 10.542 -13.281 5.705 1.00 0.00 H new ATOM 0 HA CYS A 24 8.259 -14.557 7.070 1.00 0.00 H new ATOM 0 HB2 CYS A 24 6.928 -14.428 5.072 1.00 0.00 H new ATOM 0 HB3 CYS A 24 7.445 -12.803 5.475 1.00 0.00 H new ATOM 354 N SER A 25 10.712 -15.739 5.668 1.00 0.00 N ATOM 355 CA SER A 25 11.411 -16.927 5.193 1.00 0.00 C ATOM 356 C SER A 25 10.868 -18.183 5.867 1.00 0.00 C ATOM 357 O SER A 25 10.124 -18.954 5.261 1.00 0.00 O ATOM 358 CB SER A 25 12.913 -16.801 5.456 1.00 0.00 C ATOM 359 OG SER A 25 13.579 -18.026 5.205 1.00 0.00 O ATOM 0 H SER A 25 11.323 -15.010 6.037 1.00 0.00 H new ATOM 0 HA SER A 25 11.244 -17.011 4.119 1.00 0.00 H new ATOM 0 HB2 SER A 25 13.332 -16.019 4.822 1.00 0.00 H new ATOM 0 HB3 SER A 25 13.080 -16.498 6.489 1.00 0.00 H new ATOM 0 HG SER A 25 14.538 -17.919 5.379 1.00 0.00 H new ATOM 365 N ARG A 26 11.247 -18.381 7.126 1.00 0.00 N ATOM 366 CA ARG A 26 10.800 -19.544 7.884 1.00 0.00 C ATOM 367 C ARG A 26 9.520 -19.232 8.653 1.00 0.00 C ATOM 368 O ARG A 26 8.785 -20.136 9.052 1.00 0.00 O ATOM 369 CB ARG A 26 11.892 -19.998 8.853 1.00 0.00 C ATOM 370 CG ARG A 26 12.374 -18.899 9.787 1.00 0.00 C ATOM 371 CD ARG A 26 13.470 -19.398 10.715 1.00 0.00 C ATOM 372 NE ARG A 26 14.670 -18.569 10.640 1.00 0.00 N ATOM 373 CZ ARG A 26 15.584 -18.684 9.684 1.00 0.00 C ATOM 374 NH1 ARG A 26 15.437 -19.589 8.727 1.00 0.00 N ATOM 375 NH2 ARG A 26 16.649 -17.893 9.684 1.00 0.00 N ATOM 0 H ARG A 26 11.862 -17.752 7.642 1.00 0.00 H new ATOM 0 HA ARG A 26 10.593 -20.349 7.179 1.00 0.00 H new ATOM 0 HB2 ARG A 26 11.515 -20.829 9.448 1.00 0.00 H new ATOM 0 HB3 ARG A 26 12.740 -20.375 8.281 1.00 0.00 H new ATOM 0 HG2 ARG A 26 12.747 -18.059 9.201 1.00 0.00 H new ATOM 0 HG3 ARG A 26 11.536 -18.529 10.378 1.00 0.00 H new ATOM 0 HD2 ARG A 26 13.100 -19.408 11.740 1.00 0.00 H new ATOM 0 HD3 ARG A 26 13.723 -20.426 10.457 1.00 0.00 H new ATOM 0 HE ARG A 26 14.814 -17.863 11.362 1.00 0.00 H new ATOM 0 HH11 ARG A 26 14.620 -20.200 8.724 1.00 0.00 H new ATOM 0 HH12 ARG A 26 16.141 -19.675 7.994 1.00 0.00 H new ATOM 0 HH21 ARG A 26 16.766 -17.196 10.419 1.00 0.00 H new ATOM 0 HH22 ARG A 26 17.351 -17.982 8.949 1.00 0.00 H new ATOM 389 N LYS A 27 9.258 -17.945 8.860 1.00 0.00 N ATOM 390 CA LYS A 27 8.067 -17.512 9.581 1.00 0.00 C ATOM 391 C LYS A 27 6.806 -17.806 8.774 1.00 0.00 C ATOM 392 O LYS A 27 6.862 -18.450 7.726 1.00 0.00 O ATOM 393 CB LYS A 27 8.150 -16.016 9.892 1.00 0.00 C ATOM 394 CG LYS A 27 8.742 -15.710 11.256 1.00 0.00 C ATOM 395 CD LYS A 27 10.255 -15.853 11.253 1.00 0.00 C ATOM 396 CE LYS A 27 10.839 -15.629 12.639 1.00 0.00 C ATOM 397 NZ LYS A 27 10.668 -14.222 13.093 1.00 0.00 N ATOM 0 H LYS A 27 9.855 -17.184 8.538 1.00 0.00 H new ATOM 0 HA LYS A 27 8.016 -18.069 10.517 1.00 0.00 H new ATOM 0 HB2 LYS A 27 8.752 -15.527 9.126 1.00 0.00 H new ATOM 0 HB3 LYS A 27 7.150 -15.586 9.834 1.00 0.00 H new ATOM 0 HG2 LYS A 27 8.472 -14.696 11.551 1.00 0.00 H new ATOM 0 HG3 LYS A 27 8.314 -16.383 11.999 1.00 0.00 H new ATOM 0 HD2 LYS A 27 10.527 -16.847 10.899 1.00 0.00 H new ATOM 0 HD3 LYS A 27 10.688 -15.137 10.555 1.00 0.00 H new ATOM 0 HE2 LYS A 27 10.356 -16.301 13.349 1.00 0.00 H new ATOM 0 HE3 LYS A 27 11.899 -15.882 12.631 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 11.181 -14.081 13.986 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 11.046 -13.576 12.371 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 9.657 -14.025 13.239 1.00 0.00 H new ATOM 411 N THR A 28 5.668 -17.327 9.268 1.00 0.00 N ATOM 412 CA THR A 28 4.394 -17.538 8.593 1.00 0.00 C ATOM 413 C THR A 28 4.410 -16.944 7.190 1.00 0.00 C ATOM 414 O THR A 28 5.363 -16.268 6.803 1.00 0.00 O ATOM 415 CB THR A 28 3.229 -16.918 9.388 1.00 0.00 C ATOM 416 OG1 THR A 28 3.695 -15.798 10.148 1.00 0.00 O ATOM 417 CG2 THR A 28 2.602 -17.944 10.319 1.00 0.00 C ATOM 0 H THR A 28 5.603 -16.790 10.133 1.00 0.00 H new ATOM 0 HA THR A 28 4.246 -18.616 8.526 1.00 0.00 H new ATOM 0 HB THR A 28 2.472 -16.585 8.679 1.00 0.00 H new ATOM 0 HG1 THR A 28 3.085 -15.041 10.022 1.00 0.00 H new ATOM 0 HG21 THR A 28 1.782 -17.483 10.869 1.00 0.00 H new ATOM 0 HG22 THR A 28 2.221 -18.781 9.734 1.00 0.00 H new ATOM 0 HG23 THR A 28 3.353 -18.305 11.022 1.00 0.00 H new ATOM 425 N ARG A 29 3.349 -17.200 6.431 1.00 0.00 N ATOM 426 CA ARG A 29 3.242 -16.691 5.070 1.00 0.00 C ATOM 427 C ARG A 29 3.301 -15.166 5.053 1.00 0.00 C ATOM 428 O ARG A 29 3.588 -14.557 4.023 1.00 0.00 O ATOM 429 CB ARG A 29 1.940 -17.168 4.424 1.00 0.00 C ATOM 430 CG ARG A 29 2.047 -18.540 3.780 1.00 0.00 C ATOM 431 CD ARG A 29 0.753 -18.931 3.082 1.00 0.00 C ATOM 432 NE ARG A 29 -0.359 -19.051 4.020 1.00 0.00 N ATOM 433 CZ ARG A 29 -1.628 -19.171 3.645 1.00 0.00 C ATOM 434 NH1 ARG A 29 -1.942 -19.187 2.357 1.00 0.00 N ATOM 435 NH2 ARG A 29 -2.585 -19.275 4.558 1.00 0.00 N ATOM 0 H ARG A 29 2.551 -17.757 6.737 1.00 0.00 H new ATOM 0 HA ARG A 29 4.086 -17.077 4.498 1.00 0.00 H new ATOM 0 HB2 ARG A 29 1.156 -17.191 5.181 1.00 0.00 H new ATOM 0 HB3 ARG A 29 1.633 -16.444 3.669 1.00 0.00 H new ATOM 0 HG2 ARG A 29 2.865 -18.542 3.060 1.00 0.00 H new ATOM 0 HG3 ARG A 29 2.290 -19.282 4.541 1.00 0.00 H new ATOM 0 HD2 ARG A 29 0.510 -18.186 2.325 1.00 0.00 H new ATOM 0 HD3 ARG A 29 0.893 -19.879 2.563 1.00 0.00 H new ATOM 0 HE ARG A 29 -0.150 -19.042 5.018 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -1.209 -19.107 1.652 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -2.917 -19.279 2.071 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -2.347 -19.263 5.550 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -3.559 -19.367 4.268 1.00 0.00 H new ATOM 449 N TRP A 30 3.028 -14.557 6.201 1.00 0.00 N ATOM 450 CA TRP A 30 3.049 -13.103 6.319 1.00 0.00 C ATOM 451 C TRP A 30 4.307 -12.634 7.042 1.00 0.00 C ATOM 452 O TRP A 30 4.764 -13.271 7.991 1.00 0.00 O ATOM 453 CB TRP A 30 1.806 -12.612 7.062 1.00 0.00 C ATOM 454 CG TRP A 30 1.628 -13.248 8.407 1.00 0.00 C ATOM 455 CD1 TRP A 30 2.094 -12.781 9.603 1.00 0.00 C ATOM 456 CD2 TRP A 30 0.937 -14.469 8.694 1.00 0.00 C ATOM 457 NE1 TRP A 30 1.735 -13.637 10.615 1.00 0.00 N ATOM 458 CE2 TRP A 30 1.023 -14.680 10.084 1.00 0.00 C ATOM 459 CE3 TRP A 30 0.252 -15.403 7.912 1.00 0.00 C ATOM 460 CZ2 TRP A 30 0.451 -15.787 10.705 1.00 0.00 C ATOM 461 CZ3 TRP A 30 -0.315 -16.501 8.530 1.00 0.00 C ATOM 462 CH2 TRP A 30 -0.214 -16.685 9.915 1.00 0.00 C ATOM 0 H TRP A 30 2.790 -15.047 7.063 1.00 0.00 H new ATOM 0 HA TRP A 30 3.052 -12.682 5.314 1.00 0.00 H new ATOM 0 HB2 TRP A 30 1.868 -11.531 7.185 1.00 0.00 H new ATOM 0 HB3 TRP A 30 0.924 -12.813 6.453 1.00 0.00 H new ATOM 0 HD1 TRP A 30 2.662 -11.872 9.734 1.00 0.00 H new ATOM 0 HE1 TRP A 30 1.962 -13.516 11.602 1.00 0.00 H new ATOM 0 HE3 TRP A 30 0.167 -15.269 6.844 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 0.529 -15.932 11.772 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -0.845 -17.230 7.935 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -0.670 -17.553 10.368 1.00 0.00 H new ATOM 473 N CYS A 31 4.863 -11.515 6.588 1.00 0.00 N ATOM 474 CA CYS A 31 6.068 -10.961 7.192 1.00 0.00 C ATOM 475 C CYS A 31 5.837 -10.632 8.664 1.00 0.00 C ATOM 476 O CYS A 31 4.878 -9.944 9.015 1.00 0.00 O ATOM 477 CB CYS A 31 6.508 -9.703 6.439 1.00 0.00 C ATOM 478 SG CYS A 31 7.796 -9.998 5.186 1.00 0.00 S ATOM 0 H CYS A 31 4.498 -10.975 5.804 1.00 0.00 H new ATOM 0 HA CYS A 31 6.856 -11.711 7.125 1.00 0.00 H new ATOM 0 HB2 CYS A 31 5.638 -9.261 5.953 1.00 0.00 H new ATOM 0 HB3 CYS A 31 6.877 -8.972 7.159 1.00 0.00 H new ATOM 483 N LYS A 32 6.724 -11.127 9.521 1.00 0.00 N ATOM 484 CA LYS A 32 6.620 -10.886 10.955 1.00 0.00 C ATOM 485 C LYS A 32 7.928 -10.332 11.510 1.00 0.00 C ATOM 486 O LYS A 32 9.007 -10.631 10.997 1.00 0.00 O ATOM 487 CB LYS A 32 6.250 -12.179 11.685 1.00 0.00 C ATOM 488 CG LYS A 32 4.866 -12.699 11.338 1.00 0.00 C ATOM 489 CD LYS A 32 4.348 -13.656 12.399 1.00 0.00 C ATOM 490 CE LYS A 32 3.610 -12.915 13.504 1.00 0.00 C ATOM 491 NZ LYS A 32 4.535 -12.455 14.576 1.00 0.00 N ATOM 0 H LYS A 32 7.523 -11.698 9.247 1.00 0.00 H new ATOM 0 HA LYS A 32 5.835 -10.147 11.118 1.00 0.00 H new ATOM 0 HB2 LYS A 32 6.987 -12.945 11.446 1.00 0.00 H new ATOM 0 HB3 LYS A 32 6.306 -12.008 12.760 1.00 0.00 H new ATOM 0 HG2 LYS A 32 4.177 -11.861 11.235 1.00 0.00 H new ATOM 0 HG3 LYS A 32 4.898 -13.206 10.374 1.00 0.00 H new ATOM 0 HD2 LYS A 32 3.680 -14.385 11.939 1.00 0.00 H new ATOM 0 HD3 LYS A 32 5.182 -14.213 12.827 1.00 0.00 H new ATOM 0 HE2 LYS A 32 3.089 -12.056 13.080 1.00 0.00 H new ATOM 0 HE3 LYS A 32 2.851 -13.568 13.935 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 4.024 -12.414 15.481 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 5.331 -13.120 14.657 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 4.897 -11.509 14.340 1.00 0.00 H new ATOM 505 N TYR A 33 7.825 -9.526 12.561 1.00 0.00 N ATOM 506 CA TYR A 33 9.001 -8.930 13.185 1.00 0.00 C ATOM 507 C TYR A 33 9.827 -9.987 13.912 1.00 0.00 C ATOM 508 O TYR A 33 9.290 -10.981 14.401 1.00 0.00 O ATOM 509 CB TYR A 33 8.583 -7.831 14.163 1.00 0.00 C ATOM 510 CG TYR A 33 7.507 -8.262 15.135 1.00 0.00 C ATOM 511 CD1 TYR A 33 7.770 -9.210 16.117 1.00 0.00 C ATOM 512 CD2 TYR A 33 6.228 -7.724 15.070 1.00 0.00 C ATOM 513 CE1 TYR A 33 6.790 -9.607 17.006 1.00 0.00 C ATOM 514 CE2 TYR A 33 5.243 -8.114 15.955 1.00 0.00 C ATOM 515 CZ TYR A 33 5.529 -9.056 16.921 1.00 0.00 C ATOM 516 OH TYR A 33 4.549 -9.449 17.805 1.00 0.00 O ATOM 0 H TYR A 33 6.940 -9.270 12.999 1.00 0.00 H new ATOM 0 HA TYR A 33 9.616 -8.493 12.399 1.00 0.00 H new ATOM 0 HB2 TYR A 33 9.458 -7.504 14.724 1.00 0.00 H new ATOM 0 HB3 TYR A 33 8.227 -6.970 13.598 1.00 0.00 H new ATOM 0 HD1 TYR A 33 8.757 -9.643 16.186 1.00 0.00 H new ATOM 0 HD2 TYR A 33 6.000 -6.988 14.314 1.00 0.00 H new ATOM 0 HE1 TYR A 33 7.010 -10.345 17.763 1.00 0.00 H new ATOM 0 HE2 TYR A 33 4.254 -7.684 15.891 1.00 0.00 H new ATOM 0 HH TYR A 33 3.719 -8.965 17.610 1.00 0.00 H new