USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 214 hydrogens (7 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 NoAdj-H: A 4 HYP H : A 4 HYP N : A 3 ILE C :(H bumps) USER MOD Set 1.1: A 10 GLN : amide:sc= -1.67! C(o=-2.2!,f=-4!) USER MOD Set 1.2: A 11 HIS : no HD1:sc= -0.236 X(o=-2.2,f=-2.4) USER MOD Set 1.3: A 24 ASN : amide:sc= -0.296 K(o=-2.2,f=-4) USER MOD Set 2.1: A 21 ASN : amide:sc= -0.171 K(o=-1.7,f=-11!) USER MOD Set 2.2: A 25 LYS NZ :NH3+ 162:sc= -1.54 (180deg=-1.25) USER MOD Single : A 1 CYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 HYP OD1 : rot 12:sc= 0.627 USER MOD Single : A 5 ASN :FLIP amide:sc= -1.19 F(o=-3.7!,f=-1.2) USER MOD Single : A 6 GLN : amide:sc= -2.43 K(o=-2.4,f=-7!) USER MOD Single : A 7 LYS NZ :NH3+ -154:sc= -1.18 (180deg=-1.24) USER MOD Single : A 17 SER OG : rot -171:sc= 1.23 USER MOD Single : A 19 LYS NZ :NH3+ -150:sc= -1.86! (180deg=-2.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 0.383 11.934 -4.634 1.00 0.00 N ATOM 2 CA CYS A 1 -0.393 11.120 -3.660 1.00 0.00 C ATOM 3 C CYS A 1 -1.259 10.164 -4.506 1.00 0.00 C ATOM 4 O CYS A 1 -2.190 10.579 -5.169 1.00 0.00 O ATOM 5 CB CYS A 1 -1.248 12.090 -2.781 1.00 0.00 C ATOM 6 SG CYS A 1 -3.012 12.330 -3.110 1.00 0.00 S ATOM 0 H1 CYS A 1 0.991 12.603 -4.120 1.00 0.00 H new ATOM 0 H2 CYS A 1 0.973 11.307 -5.218 1.00 0.00 H new ATOM 0 H3 CYS A 1 -0.272 12.461 -5.246 1.00 0.00 H new ATOM 0 HA CYS A 1 0.230 10.539 -2.980 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -1.158 11.750 -1.749 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -0.776 13.071 -2.835 1.00 0.00 H new ATOM 13 N ARG A 2 -0.913 8.900 -4.455 1.00 0.00 N ATOM 14 CA ARG A 2 -1.655 7.851 -5.229 1.00 0.00 C ATOM 15 C ARG A 2 -3.037 7.558 -4.644 1.00 0.00 C ATOM 16 O ARG A 2 -3.310 7.856 -3.501 1.00 0.00 O ATOM 17 CB ARG A 2 -0.803 6.563 -5.244 1.00 0.00 C ATOM 18 CG ARG A 2 0.382 6.752 -6.217 1.00 0.00 C ATOM 19 CD ARG A 2 0.042 6.146 -7.582 1.00 0.00 C ATOM 20 NE ARG A 2 1.231 6.292 -8.471 1.00 0.00 N ATOM 21 CZ ARG A 2 1.066 6.457 -9.755 1.00 0.00 C ATOM 22 NH1 ARG A 2 0.532 5.494 -10.457 1.00 0.00 N ATOM 23 NH2 ARG A 2 1.440 7.582 -10.297 1.00 0.00 N ATOM 0 H ARG A 2 -0.135 8.544 -3.900 1.00 0.00 H new ATOM 0 HA ARG A 2 -1.817 8.222 -6.241 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -0.435 6.344 -4.242 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -1.412 5.713 -5.553 1.00 0.00 H new ATOM 0 HG2 ARG A 2 0.607 7.813 -6.327 1.00 0.00 H new ATOM 0 HG3 ARG A 2 1.275 6.277 -5.812 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -0.224 5.095 -7.474 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -0.821 6.651 -8.017 1.00 0.00 H new ATOM 0 HE ARG A 2 2.171 6.263 -8.076 1.00 0.00 H new ATOM 0 HH11 ARG A 2 0.250 4.626 -10.001 1.00 0.00 H new ATOM 0 HH12 ARG A 2 0.397 5.609 -11.461 1.00 0.00 H new ATOM 0 HH21 ARG A 2 1.853 8.314 -9.719 1.00 0.00 H new ATOM 0 HH22 ARG A 2 1.319 7.730 -11.299 1.00 0.00 H new ATOM 37 N ILE A 3 -3.876 6.972 -5.460 1.00 0.00 N ATOM 38 CA ILE A 3 -5.261 6.632 -5.019 1.00 0.00 C ATOM 39 C ILE A 3 -5.297 5.311 -4.217 1.00 0.00 C ATOM 40 O ILE A 3 -4.366 4.533 -4.294 1.00 0.00 O ATOM 41 CB ILE A 3 -6.150 6.525 -6.281 1.00 0.00 C ATOM 42 CG1 ILE A 3 -5.459 5.660 -7.366 1.00 0.00 C ATOM 43 CG2 ILE A 3 -6.416 7.942 -6.836 1.00 0.00 C ATOM 44 CD1 ILE A 3 -6.507 5.003 -8.263 1.00 0.00 C ATOM 0 H ILE A 3 -3.657 6.713 -6.422 1.00 0.00 H new ATOM 0 HA ILE A 3 -5.631 7.413 -4.355 1.00 0.00 H new ATOM 0 HB ILE A 3 -7.092 6.049 -6.010 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -4.793 6.280 -7.966 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -4.843 4.895 -6.894 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -7.042 7.873 -7.726 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -6.925 8.539 -6.080 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -5.469 8.415 -7.095 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -6.009 4.398 -9.021 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -7.155 4.368 -7.660 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -7.105 5.774 -8.749 1.00 0.00 H new HETATM 56 N HYP A 4 -6.360 5.091 -3.470 1.00 0.00 N HETATM 57 CA HYP A 4 -6.666 3.760 -2.870 1.00 0.00 C HETATM 58 C HYP A 4 -6.579 2.593 -3.867 1.00 0.00 C HETATM 59 O HYP A 4 -6.732 2.784 -5.057 1.00 0.00 O HETATM 60 CB HYP A 4 -8.071 3.888 -2.273 1.00 0.00 C HETATM 61 CG HYP A 4 -8.357 5.410 -2.182 1.00 0.00 C HETATM 62 CD HYP A 4 -7.373 6.131 -3.126 1.00 0.00 C HETATM 63 OD1 HYP A 4 -7.948 5.775 -0.871 1.00 0.00 O HETATM 0 HD23 HYP A 4 -6.911 6.990 -2.638 1.00 0.00 H new HETATM 0 HD22 HYP A 4 -7.878 6.504 -4.017 1.00 0.00 H new HETATM 0 HG HYP A 4 -9.394 5.650 -2.417 1.00 0.00 H new HETATM 0 HD1 HYP A 4 -7.439 5.039 -0.470 1.00 0.00 H new HETATM 0 HB3 HYP A 4 -8.809 3.389 -2.901 1.00 0.00 H new HETATM 0 HB2 HYP A 4 -8.121 3.422 -1.289 1.00 0.00 H new HETATM 0 HA HYP A 4 -5.919 3.513 -2.116 1.00 0.00 H new ATOM 71 N ASN A 5 -6.333 1.433 -3.308 1.00 0.00 N ATOM 72 CA ASN A 5 -6.200 0.128 -4.044 1.00 0.00 C ATOM 73 C ASN A 5 -5.082 0.045 -5.102 1.00 0.00 C ATOM 74 O ASN A 5 -4.885 -1.007 -5.680 1.00 0.00 O ATOM 75 CB ASN A 5 -7.607 -0.207 -4.693 1.00 0.00 C ATOM 76 CG ASN A 5 -7.790 0.091 -6.205 1.00 0.00 C ATOM 77 OD1 ASN A 5 -7.013 0.909 -6.863 1.00 0.00 O flip ATOM 78 ND2 ASN A 5 -8.688 -0.448 -6.820 1.00 0.00 N flip ATOM 0 H ASN A 5 -6.211 1.331 -2.300 1.00 0.00 H new ATOM 0 HA ASN A 5 -5.893 -0.609 -3.302 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -7.807 -1.266 -4.533 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -8.370 0.348 -4.147 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -9.317 -1.094 -6.343 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -8.813 -0.255 -7.814 1.00 0.00 H new ATOM 85 N GLN A 6 -4.380 1.127 -5.335 1.00 0.00 N ATOM 86 CA GLN A 6 -3.282 1.105 -6.354 1.00 0.00 C ATOM 87 C GLN A 6 -2.038 0.374 -5.835 1.00 0.00 C ATOM 88 O GLN A 6 -1.676 0.502 -4.682 1.00 0.00 O ATOM 89 CB GLN A 6 -2.913 2.560 -6.731 1.00 0.00 C ATOM 90 CG GLN A 6 -3.299 2.820 -8.203 1.00 0.00 C ATOM 91 CD GLN A 6 -2.641 4.114 -8.693 1.00 0.00 C ATOM 92 OE1 GLN A 6 -2.660 5.130 -8.028 1.00 0.00 O ATOM 93 NE2 GLN A 6 -2.050 4.122 -9.855 1.00 0.00 N ATOM 0 H GLN A 6 -4.518 2.022 -4.866 1.00 0.00 H new ATOM 0 HA GLN A 6 -3.640 0.565 -7.230 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -3.434 3.260 -6.078 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -1.845 2.725 -6.589 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -2.982 1.983 -8.825 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -4.382 2.894 -8.296 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -2.028 3.274 -10.422 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -1.610 4.976 -10.197 1.00 0.00 H new ATOM 102 N LYS A 7 -1.427 -0.369 -6.726 1.00 0.00 N ATOM 103 CA LYS A 7 -0.196 -1.152 -6.391 1.00 0.00 C ATOM 104 C LYS A 7 0.888 -0.267 -5.749 1.00 0.00 C ATOM 105 O LYS A 7 1.514 0.539 -6.409 1.00 0.00 O ATOM 106 CB LYS A 7 0.327 -1.808 -7.702 1.00 0.00 C ATOM 107 CG LYS A 7 1.667 -2.575 -7.490 1.00 0.00 C ATOM 108 CD LYS A 7 1.550 -3.574 -6.313 1.00 0.00 C ATOM 109 CE LYS A 7 2.579 -4.706 -6.452 1.00 0.00 C ATOM 110 NZ LYS A 7 3.881 -4.273 -5.876 1.00 0.00 N ATOM 0 H LYS A 7 -1.737 -0.467 -7.693 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.443 -1.918 -5.656 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -0.426 -2.497 -8.086 1.00 0.00 H new ATOM 0 HB3 LYS A 7 0.469 -1.037 -8.459 1.00 0.00 H new ATOM 0 HG2 LYS A 7 1.933 -3.110 -8.402 1.00 0.00 H new ATOM 0 HG3 LYS A 7 2.470 -1.865 -7.292 1.00 0.00 H new ATOM 0 HD2 LYS A 7 1.704 -3.050 -5.369 1.00 0.00 H new ATOM 0 HD3 LYS A 7 0.544 -3.993 -6.284 1.00 0.00 H new ATOM 0 HE2 LYS A 7 2.223 -5.600 -5.939 1.00 0.00 H new ATOM 0 HE3 LYS A 7 2.705 -4.970 -7.502 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 4.654 -4.799 -6.332 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 4.011 -3.254 -6.040 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 3.889 -4.463 -4.854 1.00 0.00 H new ATOM 124 N CYS A 8 1.055 -0.463 -4.466 1.00 0.00 N ATOM 125 CA CYS A 8 2.062 0.299 -3.671 1.00 0.00 C ATOM 126 C CYS A 8 2.782 -0.655 -2.717 1.00 0.00 C ATOM 127 O CYS A 8 2.182 -1.566 -2.179 1.00 0.00 O ATOM 128 CB CYS A 8 1.334 1.389 -2.889 1.00 0.00 C ATOM 129 SG CYS A 8 0.013 0.917 -1.746 1.00 0.00 S ATOM 0 H CYS A 8 0.519 -1.139 -3.922 1.00 0.00 H new ATOM 0 HA CYS A 8 2.803 0.756 -4.327 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.082 1.939 -2.318 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.910 2.085 -3.613 1.00 0.00 H new ATOM 134 N PHE A 9 4.055 -0.407 -2.537 1.00 0.00 N ATOM 135 CA PHE A 9 4.879 -1.262 -1.631 1.00 0.00 C ATOM 136 C PHE A 9 4.826 -0.692 -0.210 1.00 0.00 C ATOM 137 O PHE A 9 4.986 0.497 -0.010 1.00 0.00 O ATOM 138 CB PHE A 9 6.332 -1.277 -2.128 1.00 0.00 C ATOM 139 CG PHE A 9 6.479 -2.229 -3.322 1.00 0.00 C ATOM 140 CD1 PHE A 9 6.717 -3.576 -3.121 1.00 0.00 C ATOM 141 CD2 PHE A 9 6.381 -1.748 -4.616 1.00 0.00 C ATOM 142 CE1 PHE A 9 6.855 -4.429 -4.196 1.00 0.00 C ATOM 143 CE2 PHE A 9 6.521 -2.601 -5.691 1.00 0.00 C ATOM 144 CZ PHE A 9 6.758 -3.942 -5.481 1.00 0.00 C ATOM 0 H PHE A 9 4.562 0.358 -2.983 1.00 0.00 H new ATOM 0 HA PHE A 9 4.487 -2.279 -1.628 1.00 0.00 H new ATOM 0 HB2 PHE A 9 6.634 -0.271 -2.418 1.00 0.00 H new ATOM 0 HB3 PHE A 9 6.996 -1.589 -1.322 1.00 0.00 H new ATOM 0 HD1 PHE A 9 6.795 -3.963 -2.116 1.00 0.00 H new ATOM 0 HD2 PHE A 9 6.194 -0.698 -4.785 1.00 0.00 H new ATOM 0 HE1 PHE A 9 7.039 -5.480 -4.030 1.00 0.00 H new ATOM 0 HE2 PHE A 9 6.445 -2.218 -6.698 1.00 0.00 H new ATOM 0 HZ PHE A 9 6.868 -4.610 -6.322 1.00 0.00 H new ATOM 154 N GLN A 10 4.597 -1.577 0.726 1.00 0.00 N ATOM 155 CA GLN A 10 4.514 -1.208 2.168 1.00 0.00 C ATOM 156 C GLN A 10 5.736 -0.401 2.639 1.00 0.00 C ATOM 157 O GLN A 10 5.644 0.395 3.553 1.00 0.00 O ATOM 158 CB GLN A 10 4.376 -2.515 2.999 1.00 0.00 C ATOM 159 CG GLN A 10 5.590 -3.471 2.808 1.00 0.00 C ATOM 160 CD GLN A 10 5.416 -4.311 1.534 1.00 0.00 C ATOM 161 OE1 GLN A 10 5.992 -4.030 0.501 1.00 0.00 O ATOM 162 NE2 GLN A 10 4.630 -5.351 1.564 1.00 0.00 N ATOM 0 H GLN A 10 4.460 -2.571 0.542 1.00 0.00 H new ATOM 0 HA GLN A 10 3.646 -0.565 2.312 1.00 0.00 H new ATOM 0 HB2 GLN A 10 4.279 -2.262 4.055 1.00 0.00 H new ATOM 0 HB3 GLN A 10 3.461 -3.032 2.709 1.00 0.00 H new ATOM 0 HG2 GLN A 10 6.511 -2.891 2.746 1.00 0.00 H new ATOM 0 HG3 GLN A 10 5.684 -4.127 3.673 1.00 0.00 H new ATOM 0 HE21 GLN A 10 4.142 -5.596 2.425 1.00 0.00 H new ATOM 0 HE22 GLN A 10 4.504 -5.919 0.726 1.00 0.00 H new ATOM 171 N HIS A 11 6.844 -0.645 1.984 1.00 0.00 N ATOM 172 CA HIS A 11 8.124 0.054 2.317 1.00 0.00 C ATOM 173 C HIS A 11 8.038 1.539 1.936 1.00 0.00 C ATOM 174 O HIS A 11 8.495 2.395 2.668 1.00 0.00 O ATOM 175 CB HIS A 11 9.277 -0.615 1.546 1.00 0.00 C ATOM 176 CG HIS A 11 9.163 -2.139 1.661 1.00 0.00 C ATOM 177 ND1 HIS A 11 9.364 -2.823 2.739 1.00 0.00 N ATOM 178 CD2 HIS A 11 8.839 -3.090 0.709 1.00 0.00 C ATOM 179 CE1 HIS A 11 9.185 -4.081 2.496 1.00 0.00 C ATOM 180 NE2 HIS A 11 8.856 -4.293 1.245 1.00 0.00 N ATOM 0 H HIS A 11 6.916 -1.313 1.217 1.00 0.00 H new ATOM 0 HA HIS A 11 8.304 -0.018 3.390 1.00 0.00 H new ATOM 0 HB2 HIS A 11 9.247 -0.317 0.498 1.00 0.00 H new ATOM 0 HB3 HIS A 11 10.235 -0.282 1.945 1.00 0.00 H new ATOM 0 HD2 HIS A 11 8.606 -2.877 -0.324 1.00 0.00 H new ATOM 0 HE1 HIS A 11 9.293 -4.862 3.234 1.00 0.00 H new ATOM 0 HE2 HIS A 11 8.659 -5.185 0.791 1.00 0.00 H new ATOM 188 N LEU A 12 7.446 1.782 0.794 1.00 0.00 N ATOM 189 CA LEU A 12 7.275 3.171 0.271 1.00 0.00 C ATOM 190 C LEU A 12 5.791 3.416 0.000 1.00 0.00 C ATOM 191 O LEU A 12 5.325 3.366 -1.124 1.00 0.00 O ATOM 192 CB LEU A 12 8.119 3.332 -1.031 1.00 0.00 C ATOM 193 CG LEU A 12 7.838 2.171 -2.041 1.00 0.00 C ATOM 194 CD1 LEU A 12 7.459 2.747 -3.425 1.00 0.00 C ATOM 195 CD2 LEU A 12 9.096 1.288 -2.190 1.00 0.00 C ATOM 0 H LEU A 12 7.065 1.056 0.187 1.00 0.00 H new ATOM 0 HA LEU A 12 7.622 3.904 0.999 1.00 0.00 H new ATOM 0 HB2 LEU A 12 7.888 4.288 -1.500 1.00 0.00 H new ATOM 0 HB3 LEU A 12 9.179 3.349 -0.779 1.00 0.00 H new ATOM 0 HG LEU A 12 7.011 1.572 -1.659 1.00 0.00 H new ATOM 0 HD11 LEU A 12 7.266 1.929 -4.119 1.00 0.00 H new ATOM 0 HD12 LEU A 12 6.564 3.362 -3.331 1.00 0.00 H new ATOM 0 HD13 LEU A 12 8.280 3.357 -3.802 1.00 0.00 H new ATOM 0 HD21 LEU A 12 8.893 0.482 -2.895 1.00 0.00 H new ATOM 0 HD22 LEU A 12 9.924 1.893 -2.560 1.00 0.00 H new ATOM 0 HD23 LEU A 12 9.360 0.865 -1.221 1.00 0.00 H new ATOM 207 N ASP A 13 5.087 3.673 1.074 1.00 0.00 N ATOM 208 CA ASP A 13 3.625 3.936 0.970 1.00 0.00 C ATOM 209 C ASP A 13 3.441 5.273 0.237 1.00 0.00 C ATOM 210 O ASP A 13 3.504 6.340 0.817 1.00 0.00 O ATOM 211 CB ASP A 13 3.018 3.995 2.391 1.00 0.00 C ATOM 212 CG ASP A 13 1.541 3.553 2.337 1.00 0.00 C ATOM 213 OD1 ASP A 13 0.816 4.126 1.539 1.00 0.00 O ATOM 214 OD2 ASP A 13 1.221 2.660 3.104 1.00 0.00 O ATOM 0 H ASP A 13 5.466 3.711 2.020 1.00 0.00 H new ATOM 0 HA ASP A 13 3.118 3.145 0.417 1.00 0.00 H new ATOM 0 HB2 ASP A 13 3.578 3.347 3.065 1.00 0.00 H new ATOM 0 HB3 ASP A 13 3.092 5.007 2.788 1.00 0.00 H new ATOM 219 N ASP A 14 3.215 5.140 -1.041 1.00 0.00 N ATOM 220 CA ASP A 14 3.011 6.309 -1.944 1.00 0.00 C ATOM 221 C ASP A 14 1.540 6.745 -2.013 1.00 0.00 C ATOM 222 O ASP A 14 1.218 7.693 -2.703 1.00 0.00 O ATOM 223 CB ASP A 14 3.519 5.905 -3.338 1.00 0.00 C ATOM 224 CG ASP A 14 2.971 4.510 -3.714 1.00 0.00 C ATOM 225 OD1 ASP A 14 1.805 4.462 -4.075 1.00 0.00 O ATOM 226 OD2 ASP A 14 3.747 3.571 -3.617 1.00 0.00 O ATOM 0 H ASP A 14 3.162 4.237 -1.512 1.00 0.00 H new ATOM 0 HA ASP A 14 3.562 7.166 -1.556 1.00 0.00 H new ATOM 0 HB2 ASP A 14 3.203 6.641 -4.077 1.00 0.00 H new ATOM 0 HB3 ASP A 14 4.609 5.892 -3.348 1.00 0.00 H new ATOM 231 N CYS A 15 0.693 6.048 -1.298 1.00 0.00 N ATOM 232 CA CYS A 15 -0.759 6.383 -1.289 1.00 0.00 C ATOM 233 C CYS A 15 -1.038 7.717 -0.600 1.00 0.00 C ATOM 234 O CYS A 15 -0.264 8.177 0.218 1.00 0.00 O ATOM 235 CB CYS A 15 -1.495 5.267 -0.569 1.00 0.00 C ATOM 236 SG CYS A 15 -0.958 3.587 -0.961 1.00 0.00 S ATOM 0 H CYS A 15 0.951 5.252 -0.714 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.103 6.480 -2.319 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.388 5.421 0.505 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.557 5.351 -0.799 1.00 0.00 H new ATOM 241 N CYS A 16 -2.154 8.290 -0.970 1.00 0.00 N ATOM 242 CA CYS A 16 -2.580 9.599 -0.389 1.00 0.00 C ATOM 243 C CYS A 16 -3.004 9.294 1.055 1.00 0.00 C ATOM 244 O CYS A 16 -2.829 10.093 1.954 1.00 0.00 O ATOM 245 CB CYS A 16 -3.759 10.151 -1.213 1.00 0.00 C ATOM 246 SG CYS A 16 -3.880 11.951 -1.324 1.00 0.00 S ATOM 0 H CYS A 16 -2.797 7.901 -1.660 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.789 10.349 -0.406 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.689 9.749 -2.224 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.686 9.771 -0.783 1.00 0.00 H new ATOM 251 N SER A 17 -3.556 8.115 1.201 1.00 0.00 N ATOM 252 CA SER A 17 -4.037 7.604 2.511 1.00 0.00 C ATOM 253 C SER A 17 -2.850 7.016 3.300 1.00 0.00 C ATOM 254 O SER A 17 -3.037 6.527 4.397 1.00 0.00 O ATOM 255 CB SER A 17 -5.084 6.524 2.237 1.00 0.00 C ATOM 256 OG SER A 17 -4.377 5.530 1.505 1.00 0.00 O ATOM 0 H SER A 17 -3.696 7.463 0.429 1.00 0.00 H new ATOM 0 HA SER A 17 -4.478 8.406 3.103 1.00 0.00 H new ATOM 0 HB2 SER A 17 -5.492 6.121 3.164 1.00 0.00 H new ATOM 0 HB3 SER A 17 -5.923 6.919 1.664 1.00 0.00 H new ATOM 0 HG SER A 17 -5.010 4.866 1.159 1.00 0.00 H new ATOM 262 N ARG A 18 -1.681 7.086 2.697 1.00 0.00 N ATOM 263 CA ARG A 18 -0.402 6.569 3.289 1.00 0.00 C ATOM 264 C ARG A 18 -0.579 5.189 3.953 1.00 0.00 C ATOM 265 O ARG A 18 0.082 4.855 4.918 1.00 0.00 O ATOM 266 CB ARG A 18 0.133 7.629 4.317 1.00 0.00 C ATOM 267 CG ARG A 18 -0.769 7.777 5.569 1.00 0.00 C ATOM 268 CD ARG A 18 0.040 8.390 6.724 1.00 0.00 C ATOM 269 NE ARG A 18 -0.834 8.437 7.934 1.00 0.00 N ATOM 270 CZ ARG A 18 -1.019 7.359 8.649 1.00 0.00 C ATOM 271 NH1 ARG A 18 -1.977 6.538 8.319 1.00 0.00 N ATOM 272 NH2 ARG A 18 -0.238 7.137 9.671 1.00 0.00 N ATOM 0 H ARG A 18 -1.560 7.502 1.773 1.00 0.00 H new ATOM 0 HA ARG A 18 0.324 6.425 2.488 1.00 0.00 H new ATOM 0 HB2 ARG A 18 1.137 7.345 4.632 1.00 0.00 H new ATOM 0 HB3 ARG A 18 0.216 8.596 3.821 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -1.627 8.409 5.338 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -1.161 6.803 5.864 1.00 0.00 H new ATOM 0 HD2 ARG A 18 0.931 7.794 6.922 1.00 0.00 H new ATOM 0 HD3 ARG A 18 0.379 9.392 6.461 1.00 0.00 H new ATOM 0 HE ARG A 18 -1.287 9.311 8.202 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -2.568 6.742 7.513 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -2.135 5.692 8.867 1.00 0.00 H new ATOM 0 HH21 ARG A 18 0.502 7.800 9.901 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -0.368 6.301 10.240 1.00 0.00 H new ATOM 286 N LYS A 19 -1.485 4.431 3.384 1.00 0.00 N ATOM 287 CA LYS A 19 -1.806 3.064 3.879 1.00 0.00 C ATOM 288 C LYS A 19 -1.849 2.074 2.704 1.00 0.00 C ATOM 289 O LYS A 19 -2.562 2.296 1.744 1.00 0.00 O ATOM 290 CB LYS A 19 -3.164 3.139 4.575 1.00 0.00 C ATOM 291 CG LYS A 19 -2.984 3.467 6.072 1.00 0.00 C ATOM 292 CD LYS A 19 -4.312 4.025 6.645 1.00 0.00 C ATOM 293 CE LYS A 19 -4.518 3.523 8.087 1.00 0.00 C ATOM 294 NZ LYS A 19 -3.400 3.979 8.960 1.00 0.00 N ATOM 0 H LYS A 19 -2.030 4.717 2.571 1.00 0.00 H new ATOM 0 HA LYS A 19 -1.045 2.713 4.575 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -3.781 3.902 4.101 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -3.689 2.190 4.465 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -2.688 2.571 6.618 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -2.185 4.197 6.201 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -4.294 5.115 6.630 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -5.148 3.711 6.019 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -5.466 3.894 8.476 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -4.574 2.434 8.095 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -3.248 3.285 9.720 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -2.532 4.069 8.394 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -3.639 4.902 9.376 1.00 0.00 H new ATOM 308 N CYS A 20 -1.081 1.017 2.823 1.00 0.00 N ATOM 309 CA CYS A 20 -1.008 -0.039 1.782 1.00 0.00 C ATOM 310 C CYS A 20 -1.274 -1.389 2.472 1.00 0.00 C ATOM 311 O CYS A 20 -0.511 -1.806 3.321 1.00 0.00 O ATOM 312 CB CYS A 20 0.387 0.019 1.170 1.00 0.00 C ATOM 313 SG CYS A 20 0.707 1.429 0.081 1.00 0.00 S ATOM 0 H CYS A 20 -0.483 0.844 3.631 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.743 0.096 0.989 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.118 0.034 1.978 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.555 -0.898 0.606 1.00 0.00 H new ATOM 318 N ASN A 21 -2.352 -2.029 2.088 1.00 0.00 N ATOM 319 CA ASN A 21 -2.728 -3.351 2.684 1.00 0.00 C ATOM 320 C ASN A 21 -1.752 -4.503 2.371 1.00 0.00 C ATOM 321 O ASN A 21 -0.715 -4.313 1.764 1.00 0.00 O ATOM 322 CB ASN A 21 -4.150 -3.710 2.184 1.00 0.00 C ATOM 323 CG ASN A 21 -4.187 -3.951 0.667 1.00 0.00 C ATOM 324 OD1 ASN A 21 -3.183 -4.086 -0.004 1.00 0.00 O ATOM 325 ND2 ASN A 21 -5.349 -4.014 0.085 1.00 0.00 N ATOM 0 H ASN A 21 -2.997 -1.686 1.376 1.00 0.00 H new ATOM 0 HA ASN A 21 -2.688 -3.238 3.767 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -4.500 -4.603 2.701 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -4.838 -2.904 2.439 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -5.408 -4.175 -0.921 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -6.201 -3.903 0.634 1.00 0.00 H new ATOM 332 N ARG A 22 -2.151 -5.670 2.811 1.00 0.00 N ATOM 333 CA ARG A 22 -1.369 -6.918 2.626 1.00 0.00 C ATOM 334 C ARG A 22 -1.226 -7.338 1.158 1.00 0.00 C ATOM 335 O ARG A 22 -0.332 -8.087 0.814 1.00 0.00 O ATOM 336 CB ARG A 22 -2.059 -8.032 3.439 1.00 0.00 C ATOM 337 CG ARG A 22 -3.463 -8.357 2.859 1.00 0.00 C ATOM 338 CD ARG A 22 -4.133 -9.459 3.696 1.00 0.00 C ATOM 339 NE ARG A 22 -4.426 -8.911 5.055 1.00 0.00 N ATOM 340 CZ ARG A 22 -4.074 -9.582 6.117 1.00 0.00 C ATOM 341 NH1 ARG A 22 -2.843 -9.497 6.539 1.00 0.00 N ATOM 342 NH2 ARG A 22 -4.965 -10.317 6.721 1.00 0.00 N ATOM 0 H ARG A 22 -3.028 -5.807 3.313 1.00 0.00 H new ATOM 0 HA ARG A 22 -0.353 -6.739 2.978 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -1.441 -8.930 3.430 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -2.154 -7.722 4.480 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -4.083 -7.460 2.860 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -3.372 -8.681 1.822 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -5.053 -9.793 3.216 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -3.479 -10.328 3.771 1.00 0.00 H new ATOM 0 HE ARG A 22 -4.901 -8.013 5.152 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -2.172 -8.912 6.040 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -2.551 -10.015 7.368 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -5.919 -10.360 6.362 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -4.709 -10.849 7.553 1.00 0.00 H new ATOM 356 N PHE A 23 -2.117 -6.836 0.339 1.00 0.00 N ATOM 357 CA PHE A 23 -2.102 -7.159 -1.113 1.00 0.00 C ATOM 358 C PHE A 23 -1.218 -6.160 -1.873 1.00 0.00 C ATOM 359 O PHE A 23 -1.315 -6.046 -3.080 1.00 0.00 O ATOM 360 CB PHE A 23 -3.547 -7.098 -1.607 1.00 0.00 C ATOM 361 CG PHE A 23 -4.412 -8.126 -0.859 1.00 0.00 C ATOM 362 CD1 PHE A 23 -4.267 -9.478 -1.108 1.00 0.00 C ATOM 363 CD2 PHE A 23 -5.349 -7.711 0.071 1.00 0.00 C ATOM 364 CE1 PHE A 23 -5.043 -10.401 -0.439 1.00 0.00 C ATOM 365 CE2 PHE A 23 -6.126 -8.633 0.740 1.00 0.00 C ATOM 366 CZ PHE A 23 -5.973 -9.979 0.487 1.00 0.00 C ATOM 0 H PHE A 23 -2.866 -6.205 0.625 1.00 0.00 H new ATOM 0 HA PHE A 23 -1.687 -8.152 -1.286 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -3.948 -6.096 -1.455 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -3.581 -7.296 -2.678 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -3.540 -9.814 -1.832 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -5.473 -6.658 0.274 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -4.922 -11.455 -0.641 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -6.856 -8.300 1.463 1.00 0.00 H new ATOM 0 HZ PHE A 23 -6.580 -10.701 1.013 1.00 0.00 H new ATOM 376 N ASN A 24 -0.380 -5.472 -1.132 1.00 0.00 N ATOM 377 CA ASN A 24 0.553 -4.455 -1.716 1.00 0.00 C ATOM 378 C ASN A 24 -0.224 -3.477 -2.604 1.00 0.00 C ATOM 379 O ASN A 24 0.225 -3.064 -3.652 1.00 0.00 O ATOM 380 CB ASN A 24 1.648 -5.188 -2.537 1.00 0.00 C ATOM 381 CG ASN A 24 2.333 -6.231 -1.645 1.00 0.00 C ATOM 382 OD1 ASN A 24 3.388 -5.998 -1.091 1.00 0.00 O ATOM 383 ND2 ASN A 24 1.760 -7.393 -1.482 1.00 0.00 N ATOM 0 H ASN A 24 -0.303 -5.577 -0.120 1.00 0.00 H new ATOM 0 HA ASN A 24 1.025 -3.884 -0.916 1.00 0.00 H new ATOM 0 HB2 ASN A 24 1.204 -5.671 -3.407 1.00 0.00 H new ATOM 0 HB3 ASN A 24 2.381 -4.472 -2.909 1.00 0.00 H new ATOM 0 HD21 ASN A 24 2.199 -8.100 -0.892 1.00 0.00 H new ATOM 0 HD22 ASN A 24 0.874 -7.594 -1.945 1.00 0.00 H new ATOM 390 N LYS A 25 -1.391 -3.152 -2.120 1.00 0.00 N ATOM 391 CA LYS A 25 -2.323 -2.216 -2.808 1.00 0.00 C ATOM 392 C LYS A 25 -2.664 -1.125 -1.797 1.00 0.00 C ATOM 393 O LYS A 25 -2.592 -1.365 -0.608 1.00 0.00 O ATOM 394 CB LYS A 25 -3.575 -2.990 -3.213 1.00 0.00 C ATOM 395 CG LYS A 25 -3.398 -3.575 -4.628 1.00 0.00 C ATOM 396 CD LYS A 25 -4.753 -4.124 -5.141 1.00 0.00 C ATOM 397 CE LYS A 25 -5.038 -5.518 -4.539 1.00 0.00 C ATOM 398 NZ LYS A 25 -5.775 -5.387 -3.248 1.00 0.00 N ATOM 0 H LYS A 25 -1.750 -3.514 -1.237 1.00 0.00 H new ATOM 0 HA LYS A 25 -1.887 -1.777 -3.705 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -3.763 -3.792 -2.500 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -4.443 -2.332 -3.189 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -3.026 -2.806 -5.306 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -2.655 -4.372 -4.612 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -5.555 -3.436 -4.874 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -4.737 -4.188 -6.229 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -5.624 -6.111 -5.241 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -4.100 -6.050 -4.377 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -6.222 -6.295 -3.010 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -5.110 -5.120 -2.494 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -6.507 -4.654 -3.339 1.00 0.00 H new ATOM 412 N CYS A 26 -3.031 0.036 -2.275 1.00 0.00 N ATOM 413 CA CYS A 26 -3.375 1.139 -1.337 1.00 0.00 C ATOM 414 C CYS A 26 -4.707 0.856 -0.635 1.00 0.00 C ATOM 415 O CYS A 26 -5.399 -0.090 -0.959 1.00 0.00 O ATOM 416 CB CYS A 26 -3.451 2.439 -2.133 1.00 0.00 C ATOM 417 SG CYS A 26 -1.884 3.141 -2.699 1.00 0.00 S ATOM 0 H CYS A 26 -3.106 0.264 -3.266 1.00 0.00 H new ATOM 0 HA CYS A 26 -2.610 1.221 -0.565 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -4.081 2.267 -3.006 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -3.955 3.185 -1.518 1.00 0.00 H new ATOM 422 N VAL A 27 -5.010 1.701 0.312 1.00 0.00 N ATOM 423 CA VAL A 27 -6.276 1.575 1.103 1.00 0.00 C ATOM 424 C VAL A 27 -7.091 2.880 1.013 1.00 0.00 C ATOM 425 O VAL A 27 -8.296 2.781 1.178 1.00 0.00 O ATOM 426 CB VAL A 27 -5.889 1.255 2.574 1.00 0.00 C ATOM 427 CG1 VAL A 27 -7.156 0.935 3.404 1.00 0.00 C ATOM 428 CG2 VAL A 27 -4.959 0.014 2.606 1.00 0.00 C ATOM 429 OXT VAL A 27 -6.475 3.907 0.782 1.00 0.00 O ATOM 0 H VAL A 27 -4.423 2.491 0.579 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.900 0.775 0.706 1.00 0.00 H new ATOM 0 HB VAL A 27 -5.382 2.123 2.996 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -6.871 0.713 4.432 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -7.826 1.795 3.391 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -7.664 0.072 2.974 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -4.687 -0.211 3.637 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -5.478 -0.841 2.173 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -4.057 0.220 2.030 1.00 0.00 H new TER 439 VAL A 27