USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 207 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 5 ASN : amide:sc= -0.0368 K(o=0.52,f=-5.5!) USER MOD Set 1.2: A 25 LYS NZ :NH3+ -157:sc= 0.556 (180deg=0.167) USER MOD Single : A 1 CYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 GLN :FLIP amide:sc= -0.457 F(o=-2.5!,f=-0.46) USER MOD Single : A 7 LYS NZ :NH3+ -125:sc= 0.109 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 HIS : no HD1:sc= -0.247 X(o=-0.25,f=0) USER MOD Single : A 17 SER OG : rot -143:sc= 0.869 USER MOD Single : A 19 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0157) USER MOD Single : A 21 ASN : amide:sc= -0.106 K(o=-0.11,f=-7.7!) USER MOD Single : A 24 ASN : amide:sc= -0.488 X(o=-0.49,f=-0.25) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -0.201 12.410 -4.305 1.00 0.00 N ATOM 2 CA CYS A 1 -0.878 11.474 -3.364 1.00 0.00 C ATOM 3 C CYS A 1 -1.666 10.501 -4.266 1.00 0.00 C ATOM 4 O CYS A 1 -2.567 10.909 -4.973 1.00 0.00 O ATOM 5 CB CYS A 1 -1.801 12.306 -2.429 1.00 0.00 C ATOM 6 SG CYS A 1 -3.587 12.373 -2.719 1.00 0.00 S ATOM 0 H1 CYS A 1 0.356 13.103 -3.765 1.00 0.00 H new ATOM 0 H2 CYS A 1 0.430 11.874 -4.934 1.00 0.00 H new ATOM 0 H3 CYS A 1 -0.916 12.908 -4.874 1.00 0.00 H new ATOM 0 HA CYS A 1 -0.198 10.916 -2.720 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -1.654 11.931 -1.416 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -1.434 13.332 -2.446 1.00 0.00 H new ATOM 13 N ARG A 2 -1.301 9.241 -4.217 1.00 0.00 N ATOM 14 CA ARG A 2 -1.983 8.197 -5.056 1.00 0.00 C ATOM 15 C ARG A 2 -3.360 7.770 -4.539 1.00 0.00 C ATOM 16 O ARG A 2 -3.750 8.070 -3.431 1.00 0.00 O ATOM 17 CB ARG A 2 -1.058 6.956 -5.143 1.00 0.00 C ATOM 18 CG ARG A 2 -0.004 7.166 -6.260 1.00 0.00 C ATOM 19 CD ARG A 2 -0.559 6.712 -7.633 1.00 0.00 C ATOM 20 NE ARG A 2 0.394 5.721 -8.215 1.00 0.00 N ATOM 21 CZ ARG A 2 0.758 5.809 -9.466 1.00 0.00 C ATOM 22 NH1 ARG A 2 -0.057 5.394 -10.396 1.00 0.00 N ATOM 23 NH2 ARG A 2 1.928 6.313 -9.747 1.00 0.00 N ATOM 0 H ARG A 2 -0.551 8.885 -3.625 1.00 0.00 H new ATOM 0 HA ARG A 2 -2.159 8.645 -6.034 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -0.561 6.794 -4.187 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -1.649 6.064 -5.351 1.00 0.00 H new ATOM 0 HG2 ARG A 2 0.278 8.218 -6.307 1.00 0.00 H new ATOM 0 HG3 ARG A 2 0.899 6.604 -6.024 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -1.547 6.266 -7.516 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -0.672 7.567 -8.299 1.00 0.00 H new ATOM 0 HE ARG A 2 0.763 4.970 -7.632 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -0.966 5.007 -10.142 1.00 0.00 H new ATOM 0 HH12 ARG A 2 0.214 5.457 -11.377 1.00 0.00 H new ATOM 0 HH21 ARG A 2 2.541 6.630 -8.996 1.00 0.00 H new ATOM 0 HH22 ARG A 2 2.230 6.390 -10.718 1.00 0.00 H new ATOM 37 N ILE A 3 -4.051 7.065 -5.398 1.00 0.00 N ATOM 38 CA ILE A 3 -5.417 6.547 -5.097 1.00 0.00 C ATOM 39 C ILE A 3 -5.361 5.246 -4.261 1.00 0.00 C ATOM 40 O ILE A 3 -4.343 4.580 -4.253 1.00 0.00 O ATOM 41 CB ILE A 3 -6.142 6.284 -6.443 1.00 0.00 C ATOM 42 CG1 ILE A 3 -5.210 5.515 -7.451 1.00 0.00 C ATOM 43 CG2 ILE A 3 -6.562 7.636 -7.060 1.00 0.00 C ATOM 44 CD1 ILE A 3 -5.886 4.232 -7.979 1.00 0.00 C ATOM 0 H ILE A 3 -3.710 6.820 -6.328 1.00 0.00 H new ATOM 0 HA ILE A 3 -5.958 7.287 -4.507 1.00 0.00 H new ATOM 0 HB ILE A 3 -7.018 5.665 -6.251 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -4.961 6.167 -8.288 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -4.273 5.257 -6.958 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -7.073 7.461 -8.007 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -7.234 8.155 -6.376 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -5.677 8.248 -7.233 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -5.214 3.726 -8.673 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -6.112 3.569 -7.143 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -6.810 4.493 -8.494 1.00 0.00 H new ATOM 71 N ASN A 5 -6.263 1.251 -3.694 1.00 0.00 N ATOM 72 CA ASN A 5 -6.027 0.050 -4.570 1.00 0.00 C ATOM 73 C ASN A 5 -4.714 0.100 -5.379 1.00 0.00 C ATOM 74 O ASN A 5 -4.291 -0.909 -5.907 1.00 0.00 O ATOM 75 CB ASN A 5 -7.268 -0.121 -5.535 1.00 0.00 C ATOM 76 CG ASN A 5 -7.048 0.426 -6.963 1.00 0.00 C ATOM 77 OD1 ASN A 5 -6.284 -0.109 -7.743 1.00 0.00 O ATOM 78 ND2 ASN A 5 -7.705 1.487 -7.343 1.00 0.00 N ATOM 0 HA ASN A 5 -5.919 -0.811 -3.911 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -7.519 -1.180 -5.600 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -8.127 0.384 -5.094 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -7.575 1.858 -8.284 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -8.349 1.946 -6.699 1.00 0.00 H new ATOM 85 N GLN A 6 -4.109 1.260 -5.457 1.00 0.00 N ATOM 86 CA GLN A 6 -2.830 1.433 -6.214 1.00 0.00 C ATOM 87 C GLN A 6 -1.767 0.455 -5.689 1.00 0.00 C ATOM 88 O GLN A 6 -1.412 0.501 -4.528 1.00 0.00 O ATOM 89 CB GLN A 6 -2.376 2.899 -6.036 1.00 0.00 C ATOM 90 CG GLN A 6 -0.995 3.166 -6.677 1.00 0.00 C ATOM 91 CD GLN A 6 -1.099 3.116 -8.206 1.00 0.00 C ATOM 92 OE1 GLN A 6 -2.045 3.790 -8.803 1.00 0.00 O flip ATOM 93 NE2 GLN A 6 -0.319 2.465 -8.872 1.00 0.00 N flip ATOM 0 H GLN A 6 -4.456 2.113 -5.018 1.00 0.00 H new ATOM 0 HA GLN A 6 -2.974 1.216 -7.273 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -3.116 3.563 -6.482 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -2.333 3.138 -4.973 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -0.623 4.141 -6.363 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -0.276 2.424 -6.330 1.00 0.00 H new ATOM 0 HE21 GLN A 6 0.423 1.935 -8.415 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -0.406 2.448 -9.888 1.00 0.00 H new ATOM 102 N LYS A 7 -1.301 -0.395 -6.572 1.00 0.00 N ATOM 103 CA LYS A 7 -0.263 -1.407 -6.204 1.00 0.00 C ATOM 104 C LYS A 7 0.988 -0.706 -5.639 1.00 0.00 C ATOM 105 O LYS A 7 1.829 -0.220 -6.372 1.00 0.00 O ATOM 106 CB LYS A 7 0.071 -2.230 -7.476 1.00 0.00 C ATOM 107 CG LYS A 7 0.831 -3.535 -7.112 1.00 0.00 C ATOM 108 CD LYS A 7 -0.088 -4.510 -6.320 1.00 0.00 C ATOM 109 CE LYS A 7 -0.066 -5.914 -6.937 1.00 0.00 C ATOM 110 NZ LYS A 7 -0.632 -6.891 -5.965 1.00 0.00 N ATOM 0 H LYS A 7 -1.601 -0.430 -7.546 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.633 -2.075 -5.426 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -0.849 -2.477 -8.006 1.00 0.00 H new ATOM 0 HB3 LYS A 7 0.677 -1.629 -8.153 1.00 0.00 H new ATOM 0 HG2 LYS A 7 1.185 -4.020 -8.022 1.00 0.00 H new ATOM 0 HG3 LYS A 7 1.711 -3.294 -6.516 1.00 0.00 H new ATOM 0 HD2 LYS A 7 0.240 -4.561 -5.282 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -1.109 -4.128 -6.314 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -0.645 -5.926 -7.861 1.00 0.00 H new ATOM 0 HE3 LYS A 7 0.955 -6.193 -7.197 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 0.053 -7.657 -5.803 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -0.832 -6.409 -5.065 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -1.513 -7.290 -6.347 1.00 0.00 H new ATOM 124 N CYS A 8 1.042 -0.687 -4.331 1.00 0.00 N ATOM 125 CA CYS A 8 2.168 -0.054 -3.578 1.00 0.00 C ATOM 126 C CYS A 8 2.754 -1.042 -2.568 1.00 0.00 C ATOM 127 O CYS A 8 2.064 -1.928 -2.104 1.00 0.00 O ATOM 128 CB CYS A 8 1.619 1.174 -2.866 1.00 0.00 C ATOM 129 SG CYS A 8 0.130 0.980 -1.853 1.00 0.00 S ATOM 0 H CYS A 8 0.326 -1.099 -3.733 1.00 0.00 H new ATOM 0 HA CYS A 8 2.967 0.233 -4.261 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.408 1.569 -2.226 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.412 1.932 -3.621 1.00 0.00 H new ATOM 134 N PHE A 9 4.008 -0.863 -2.242 1.00 0.00 N ATOM 135 CA PHE A 9 4.655 -1.785 -1.263 1.00 0.00 C ATOM 136 C PHE A 9 4.433 -1.226 0.145 1.00 0.00 C ATOM 137 O PHE A 9 4.311 -0.032 0.336 1.00 0.00 O ATOM 138 CB PHE A 9 6.165 -1.881 -1.587 1.00 0.00 C ATOM 139 CG PHE A 9 6.895 -2.764 -0.555 1.00 0.00 C ATOM 140 CD1 PHE A 9 6.456 -4.045 -0.272 1.00 0.00 C ATOM 141 CD2 PHE A 9 8.006 -2.282 0.111 1.00 0.00 C ATOM 142 CE1 PHE A 9 7.113 -4.826 0.655 1.00 0.00 C ATOM 143 CE2 PHE A 9 8.665 -3.060 1.038 1.00 0.00 C ATOM 144 CZ PHE A 9 8.219 -4.334 1.313 1.00 0.00 C ATOM 0 H PHE A 9 4.608 -0.124 -2.608 1.00 0.00 H new ATOM 0 HA PHE A 9 4.224 -2.784 -1.322 1.00 0.00 H new ATOM 0 HB2 PHE A 9 6.301 -2.295 -2.586 1.00 0.00 H new ATOM 0 HB3 PHE A 9 6.604 -0.883 -1.593 1.00 0.00 H new ATOM 0 HD1 PHE A 9 5.589 -4.438 -0.783 1.00 0.00 H new ATOM 0 HD2 PHE A 9 8.362 -1.284 -0.098 1.00 0.00 H new ATOM 0 HE1 PHE A 9 6.760 -5.825 0.866 1.00 0.00 H new ATOM 0 HE2 PHE A 9 9.533 -2.670 1.550 1.00 0.00 H new ATOM 0 HZ PHE A 9 8.734 -4.944 2.041 1.00 0.00 H new ATOM 154 N GLN A 10 4.391 -2.146 1.074 1.00 0.00 N ATOM 155 CA GLN A 10 4.182 -1.831 2.519 1.00 0.00 C ATOM 156 C GLN A 10 5.024 -0.634 2.993 1.00 0.00 C ATOM 157 O GLN A 10 4.561 0.170 3.779 1.00 0.00 O ATOM 158 CB GLN A 10 4.529 -3.099 3.330 1.00 0.00 C ATOM 159 CG GLN A 10 3.709 -4.309 2.794 1.00 0.00 C ATOM 160 CD GLN A 10 3.041 -5.051 3.958 1.00 0.00 C ATOM 161 OE1 GLN A 10 3.636 -5.895 4.598 1.00 0.00 O ATOM 162 NE2 GLN A 10 1.804 -4.766 4.261 1.00 0.00 N ATOM 0 H GLN A 10 4.497 -3.142 0.881 1.00 0.00 H new ATOM 0 HA GLN A 10 3.142 -1.542 2.672 1.00 0.00 H new ATOM 0 HB2 GLN A 10 5.596 -3.309 3.255 1.00 0.00 H new ATOM 0 HB3 GLN A 10 4.309 -2.938 4.385 1.00 0.00 H new ATOM 0 HG2 GLN A 10 2.951 -3.962 2.091 1.00 0.00 H new ATOM 0 HG3 GLN A 10 4.363 -4.988 2.248 1.00 0.00 H new ATOM 0 HE21 GLN A 10 1.298 -4.058 3.728 1.00 0.00 H new ATOM 0 HE22 GLN A 10 1.343 -5.251 5.031 1.00 0.00 H new ATOM 171 N HIS A 11 6.233 -0.559 2.493 1.00 0.00 N ATOM 172 CA HIS A 11 7.159 0.556 2.868 1.00 0.00 C ATOM 173 C HIS A 11 6.997 1.730 1.890 1.00 0.00 C ATOM 174 O HIS A 11 7.028 2.877 2.292 1.00 0.00 O ATOM 175 CB HIS A 11 8.616 0.070 2.815 1.00 0.00 C ATOM 176 CG HIS A 11 8.899 -0.928 3.942 1.00 0.00 C ATOM 177 ND1 HIS A 11 9.803 -0.773 4.851 1.00 0.00 N ATOM 178 CD2 HIS A 11 8.314 -2.144 4.250 1.00 0.00 C ATOM 179 CE1 HIS A 11 9.794 -1.788 5.656 1.00 0.00 C ATOM 180 NE2 HIS A 11 8.882 -2.666 5.318 1.00 0.00 N ATOM 0 H HIS A 11 6.623 -1.231 1.833 1.00 0.00 H new ATOM 0 HA HIS A 11 6.913 0.882 3.879 1.00 0.00 H new ATOM 0 HB2 HIS A 11 8.813 -0.398 1.851 1.00 0.00 H new ATOM 0 HB3 HIS A 11 9.291 0.922 2.899 1.00 0.00 H new ATOM 0 HD2 HIS A 11 7.508 -2.600 3.695 1.00 0.00 H new ATOM 0 HE1 HIS A 11 10.457 -1.897 6.502 1.00 0.00 H new ATOM 0 HE2 HIS A 11 8.662 -3.550 5.776 1.00 0.00 H new ATOM 188 N LEU A 12 6.828 1.394 0.635 1.00 0.00 N ATOM 189 CA LEU A 12 6.662 2.432 -0.432 1.00 0.00 C ATOM 190 C LEU A 12 5.179 2.782 -0.614 1.00 0.00 C ATOM 191 O LEU A 12 4.614 2.641 -1.684 1.00 0.00 O ATOM 192 CB LEU A 12 7.258 1.887 -1.761 1.00 0.00 C ATOM 193 CG LEU A 12 8.694 1.325 -1.552 1.00 0.00 C ATOM 194 CD1 LEU A 12 9.120 0.545 -2.813 1.00 0.00 C ATOM 195 CD2 LEU A 12 9.692 2.480 -1.310 1.00 0.00 C ATOM 0 H LEU A 12 6.797 0.431 0.299 1.00 0.00 H new ATOM 0 HA LEU A 12 7.189 3.341 -0.141 1.00 0.00 H new ATOM 0 HB2 LEU A 12 6.613 1.102 -2.156 1.00 0.00 H new ATOM 0 HB3 LEU A 12 7.282 2.684 -2.504 1.00 0.00 H new ATOM 0 HG LEU A 12 8.695 0.666 -0.683 1.00 0.00 H new ATOM 0 HD11 LEU A 12 10.126 0.148 -2.673 1.00 0.00 H new ATOM 0 HD12 LEU A 12 8.426 -0.278 -2.984 1.00 0.00 H new ATOM 0 HD13 LEU A 12 9.110 1.213 -3.675 1.00 0.00 H new ATOM 0 HD21 LEU A 12 10.692 2.072 -1.165 1.00 0.00 H new ATOM 0 HD22 LEU A 12 9.693 3.147 -2.172 1.00 0.00 H new ATOM 0 HD23 LEU A 12 9.395 3.037 -0.421 1.00 0.00 H new ATOM 207 N ASP A 13 4.593 3.238 0.464 1.00 0.00 N ATOM 208 CA ASP A 13 3.151 3.621 0.432 1.00 0.00 C ATOM 209 C ASP A 13 3.027 5.035 -0.150 1.00 0.00 C ATOM 210 O ASP A 13 3.231 6.031 0.518 1.00 0.00 O ATOM 211 CB ASP A 13 2.555 3.573 1.873 1.00 0.00 C ATOM 212 CG ASP A 13 3.599 3.957 2.938 1.00 0.00 C ATOM 213 OD1 ASP A 13 4.302 3.051 3.359 1.00 0.00 O ATOM 214 OD2 ASP A 13 3.635 5.131 3.268 1.00 0.00 O ATOM 0 H ASP A 13 5.053 3.361 1.366 1.00 0.00 H new ATOM 0 HA ASP A 13 2.596 2.921 -0.192 1.00 0.00 H new ATOM 0 HB2 ASP A 13 1.704 4.251 1.937 1.00 0.00 H new ATOM 0 HB3 ASP A 13 2.179 2.570 2.078 1.00 0.00 H new ATOM 219 N ASP A 14 2.686 5.045 -1.411 1.00 0.00 N ATOM 220 CA ASP A 14 2.507 6.307 -2.189 1.00 0.00 C ATOM 221 C ASP A 14 1.061 6.816 -2.080 1.00 0.00 C ATOM 222 O ASP A 14 0.766 7.921 -2.489 1.00 0.00 O ATOM 223 CB ASP A 14 2.855 6.020 -3.661 1.00 0.00 C ATOM 224 CG ASP A 14 2.278 4.652 -4.092 1.00 0.00 C ATOM 225 OD1 ASP A 14 1.081 4.604 -4.325 1.00 0.00 O ATOM 226 OD2 ASP A 14 3.074 3.730 -4.158 1.00 0.00 O ATOM 0 H ASP A 14 2.518 4.198 -1.954 1.00 0.00 H new ATOM 0 HA ASP A 14 3.163 7.079 -1.787 1.00 0.00 H new ATOM 0 HB2 ASP A 14 2.453 6.809 -4.297 1.00 0.00 H new ATOM 0 HB3 ASP A 14 3.937 6.024 -3.793 1.00 0.00 H new ATOM 231 N CYS A 15 0.217 5.983 -1.524 1.00 0.00 N ATOM 232 CA CYS A 15 -1.230 6.300 -1.335 1.00 0.00 C ATOM 233 C CYS A 15 -1.439 7.632 -0.623 1.00 0.00 C ATOM 234 O CYS A 15 -0.601 8.042 0.151 1.00 0.00 O ATOM 235 CB CYS A 15 -1.834 5.178 -0.524 1.00 0.00 C ATOM 236 SG CYS A 15 -1.143 3.532 -0.794 1.00 0.00 S ATOM 0 H CYS A 15 0.485 5.061 -1.181 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.710 6.391 -2.309 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.728 5.424 0.532 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.902 5.139 -0.736 1.00 0.00 H new ATOM 241 N CYS A 16 -2.550 8.264 -0.901 1.00 0.00 N ATOM 242 CA CYS A 16 -2.851 9.576 -0.253 1.00 0.00 C ATOM 243 C CYS A 16 -2.953 9.329 1.260 1.00 0.00 C ATOM 244 O CYS A 16 -2.464 10.104 2.060 1.00 0.00 O ATOM 245 CB CYS A 16 -4.181 10.116 -0.820 1.00 0.00 C ATOM 246 SG CYS A 16 -4.351 11.914 -0.905 1.00 0.00 S ATOM 0 H CYS A 16 -3.262 7.928 -1.549 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.073 10.314 -0.450 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.312 9.713 -1.824 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.996 9.725 -0.211 1.00 0.00 H new ATOM 251 N SER A 17 -3.593 8.232 1.582 1.00 0.00 N ATOM 252 CA SER A 17 -3.792 7.812 2.997 1.00 0.00 C ATOM 253 C SER A 17 -2.487 7.194 3.544 1.00 0.00 C ATOM 254 O SER A 17 -2.369 6.938 4.726 1.00 0.00 O ATOM 255 CB SER A 17 -4.931 6.788 3.021 1.00 0.00 C ATOM 256 OG SER A 17 -4.428 5.668 2.302 1.00 0.00 O ATOM 0 H SER A 17 -3.997 7.593 0.897 1.00 0.00 H new ATOM 0 HA SER A 17 -4.047 8.665 3.626 1.00 0.00 H new ATOM 0 HB2 SER A 17 -5.197 6.516 4.042 1.00 0.00 H new ATOM 0 HB3 SER A 17 -5.831 7.187 2.553 1.00 0.00 H new ATOM 0 HG SER A 17 -5.152 5.262 1.781 1.00 0.00 H new ATOM 262 N ARG A 18 -1.555 6.979 2.642 1.00 0.00 N ATOM 263 CA ARG A 18 -0.219 6.384 2.971 1.00 0.00 C ATOM 264 C ARG A 18 -0.388 4.962 3.546 1.00 0.00 C ATOM 265 O ARG A 18 0.503 4.438 4.187 1.00 0.00 O ATOM 266 CB ARG A 18 0.515 7.316 4.002 1.00 0.00 C ATOM 267 CG ARG A 18 1.901 7.761 3.449 1.00 0.00 C ATOM 268 CD ARG A 18 1.883 9.257 3.084 1.00 0.00 C ATOM 269 NE ARG A 18 0.895 9.465 1.983 1.00 0.00 N ATOM 270 CZ ARG A 18 1.290 9.930 0.827 1.00 0.00 C ATOM 271 NH1 ARG A 18 1.909 9.127 0.003 1.00 0.00 N ATOM 272 NH2 ARG A 18 1.049 11.177 0.535 1.00 0.00 N ATOM 0 H ARG A 18 -1.673 7.201 1.653 1.00 0.00 H new ATOM 0 HA ARG A 18 0.380 6.307 2.063 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -0.099 8.193 4.209 1.00 0.00 H new ATOM 0 HB3 ARG A 18 0.647 6.789 4.947 1.00 0.00 H new ATOM 0 HG2 ARG A 18 2.674 7.572 4.194 1.00 0.00 H new ATOM 0 HG3 ARG A 18 2.155 7.169 2.569 1.00 0.00 H new ATOM 0 HD2 ARG A 18 1.612 9.856 3.954 1.00 0.00 H new ATOM 0 HD3 ARG A 18 2.875 9.582 2.769 1.00 0.00 H new ATOM 0 HE ARG A 18 -0.089 9.244 2.134 1.00 0.00 H new ATOM 0 HH11 ARG A 18 2.076 8.156 0.266 1.00 0.00 H new ATOM 0 HH12 ARG A 18 2.225 9.471 -0.904 1.00 0.00 H new ATOM 0 HH21 ARG A 18 0.560 11.772 1.204 1.00 0.00 H new ATOM 0 HH22 ARG A 18 1.350 11.558 -0.362 1.00 0.00 H new ATOM 286 N LYS A 19 -1.539 4.388 3.285 1.00 0.00 N ATOM 287 CA LYS A 19 -1.876 3.017 3.765 1.00 0.00 C ATOM 288 C LYS A 19 -1.923 2.009 2.609 1.00 0.00 C ATOM 289 O LYS A 19 -2.698 2.168 1.686 1.00 0.00 O ATOM 290 CB LYS A 19 -3.235 3.086 4.452 1.00 0.00 C ATOM 291 CG LYS A 19 -3.097 3.722 5.854 1.00 0.00 C ATOM 292 CD LYS A 19 -4.458 4.309 6.286 1.00 0.00 C ATOM 293 CE LYS A 19 -4.300 5.053 7.625 1.00 0.00 C ATOM 294 NZ LYS A 19 -4.139 4.075 8.737 1.00 0.00 N ATOM 0 H LYS A 19 -2.279 4.831 2.741 1.00 0.00 H new ATOM 0 HA LYS A 19 -1.105 2.676 4.456 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -3.927 3.672 3.846 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -3.657 2.085 4.540 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -2.766 2.974 6.574 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -2.339 4.505 5.837 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -4.830 4.991 5.521 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -5.194 3.511 6.387 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -3.434 5.714 7.583 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -5.172 5.681 7.806 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -4.084 4.584 9.642 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -4.954 3.429 8.752 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -3.266 3.528 8.594 1.00 0.00 H new ATOM 308 N CYS A 20 -1.084 1.006 2.705 1.00 0.00 N ATOM 309 CA CYS A 20 -1.001 -0.064 1.680 1.00 0.00 C ATOM 310 C CYS A 20 -1.230 -1.391 2.418 1.00 0.00 C ATOM 311 O CYS A 20 -0.422 -1.792 3.235 1.00 0.00 O ATOM 312 CB CYS A 20 0.384 0.009 1.059 1.00 0.00 C ATOM 313 SG CYS A 20 0.692 1.461 0.027 1.00 0.00 S ATOM 0 H CYS A 20 -0.434 0.888 3.482 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.739 0.035 0.884 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.124 -0.012 1.859 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.541 -0.885 0.456 1.00 0.00 H new ATOM 318 N ASN A 21 -2.328 -2.031 2.107 1.00 0.00 N ATOM 319 CA ASN A 21 -2.673 -3.333 2.758 1.00 0.00 C ATOM 320 C ASN A 21 -1.723 -4.500 2.427 1.00 0.00 C ATOM 321 O ASN A 21 -0.729 -4.342 1.744 1.00 0.00 O ATOM 322 CB ASN A 21 -4.123 -3.686 2.350 1.00 0.00 C ATOM 323 CG ASN A 21 -4.245 -3.991 0.848 1.00 0.00 C ATOM 324 OD1 ASN A 21 -3.282 -4.083 0.111 1.00 0.00 O ATOM 325 ND2 ASN A 21 -5.439 -4.156 0.357 1.00 0.00 N ATOM 0 H ASN A 21 -3.009 -1.704 1.422 1.00 0.00 H new ATOM 0 HA ASN A 21 -2.567 -3.197 3.834 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -4.460 -4.550 2.923 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -4.783 -2.857 2.606 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -5.559 -4.360 -0.635 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -6.255 -4.081 0.964 1.00 0.00 H new ATOM 332 N ARG A 22 -2.094 -5.645 2.944 1.00 0.00 N ATOM 333 CA ARG A 22 -1.333 -6.909 2.759 1.00 0.00 C ATOM 334 C ARG A 22 -1.283 -7.368 1.294 1.00 0.00 C ATOM 335 O ARG A 22 -0.443 -8.168 0.926 1.00 0.00 O ATOM 336 CB ARG A 22 -1.988 -7.999 3.638 1.00 0.00 C ATOM 337 CG ARG A 22 -3.534 -7.988 3.485 1.00 0.00 C ATOM 338 CD ARG A 22 -4.078 -9.421 3.566 1.00 0.00 C ATOM 339 NE ARG A 22 -5.517 -9.388 3.166 1.00 0.00 N ATOM 340 CZ ARG A 22 -6.438 -9.824 3.982 1.00 0.00 C ATOM 341 NH1 ARG A 22 -6.712 -9.132 5.054 1.00 0.00 N ATOM 342 NH2 ARG A 22 -7.051 -10.940 3.701 1.00 0.00 N ATOM 0 H ARG A 22 -2.934 -5.753 3.513 1.00 0.00 H new ATOM 0 HA ARG A 22 -0.300 -6.733 3.057 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -1.599 -8.978 3.358 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -1.722 -7.837 4.682 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -3.981 -7.375 4.268 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -3.810 -7.538 2.531 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -3.514 -10.081 2.907 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -3.972 -9.813 4.578 1.00 0.00 H new ATOM 0 HE ARG A 22 -5.781 -9.023 2.251 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -6.209 -8.265 5.244 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -7.429 -9.458 5.702 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -6.808 -11.456 2.856 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -7.773 -11.297 4.327 1.00 0.00 H new ATOM 356 N PHE A 23 -2.187 -6.841 0.506 1.00 0.00 N ATOM 357 CA PHE A 23 -2.256 -7.196 -0.946 1.00 0.00 C ATOM 358 C PHE A 23 -1.350 -6.227 -1.730 1.00 0.00 C ATOM 359 O PHE A 23 -1.422 -6.151 -2.942 1.00 0.00 O ATOM 360 CB PHE A 23 -3.730 -7.068 -1.403 1.00 0.00 C ATOM 361 CG PHE A 23 -4.522 -8.372 -1.167 1.00 0.00 C ATOM 362 CD1 PHE A 23 -4.356 -9.130 -0.018 1.00 0.00 C ATOM 363 CD2 PHE A 23 -5.429 -8.804 -2.121 1.00 0.00 C ATOM 364 CE1 PHE A 23 -5.080 -10.290 0.171 1.00 0.00 C ATOM 365 CE2 PHE A 23 -6.153 -9.963 -1.931 1.00 0.00 C ATOM 366 CZ PHE A 23 -5.979 -10.707 -0.785 1.00 0.00 C ATOM 0 H PHE A 23 -2.891 -6.169 0.812 1.00 0.00 H new ATOM 0 HA PHE A 23 -1.914 -8.216 -1.125 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -4.208 -6.251 -0.863 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -3.761 -6.811 -2.462 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -3.653 -8.810 0.737 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -5.571 -8.227 -3.023 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -4.941 -10.872 1.070 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -6.858 -10.288 -2.682 1.00 0.00 H new ATOM 0 HZ PHE A 23 -6.546 -11.614 -0.637 1.00 0.00 H new ATOM 376 N ASN A 24 -0.522 -5.524 -0.992 1.00 0.00 N ATOM 377 CA ASN A 24 0.434 -4.530 -1.569 1.00 0.00 C ATOM 378 C ASN A 24 -0.294 -3.563 -2.507 1.00 0.00 C ATOM 379 O ASN A 24 0.208 -3.156 -3.534 1.00 0.00 O ATOM 380 CB ASN A 24 1.550 -5.301 -2.316 1.00 0.00 C ATOM 381 CG ASN A 24 2.383 -6.066 -1.279 1.00 0.00 C ATOM 382 OD1 ASN A 24 3.502 -5.708 -0.973 1.00 0.00 O ATOM 383 ND2 ASN A 24 1.872 -7.125 -0.713 1.00 0.00 N ATOM 0 H ASN A 24 -0.470 -5.604 0.024 1.00 0.00 H new ATOM 0 HA ASN A 24 0.877 -3.933 -0.772 1.00 0.00 H new ATOM 0 HB2 ASN A 24 1.116 -5.992 -3.039 1.00 0.00 H new ATOM 0 HB3 ASN A 24 2.181 -4.610 -2.875 1.00 0.00 H new ATOM 0 HD21 ASN A 24 2.412 -7.644 -0.020 1.00 0.00 H new ATOM 0 HD22 ASN A 24 0.933 -7.434 -0.963 1.00 0.00 H new ATOM 390 N LYS A 25 -1.484 -3.238 -2.084 1.00 0.00 N ATOM 391 CA LYS A 25 -2.380 -2.312 -2.824 1.00 0.00 C ATOM 392 C LYS A 25 -2.769 -1.216 -1.836 1.00 0.00 C ATOM 393 O LYS A 25 -2.801 -1.451 -0.643 1.00 0.00 O ATOM 394 CB LYS A 25 -3.609 -3.095 -3.296 1.00 0.00 C ATOM 395 CG LYS A 25 -3.341 -3.679 -4.705 1.00 0.00 C ATOM 396 CD LYS A 25 -4.684 -3.993 -5.414 1.00 0.00 C ATOM 397 CE LYS A 25 -4.557 -3.775 -6.943 1.00 0.00 C ATOM 398 NZ LYS A 25 -5.732 -3.007 -7.445 1.00 0.00 N ATOM 0 H LYS A 25 -1.886 -3.594 -1.217 1.00 0.00 H new ATOM 0 HA LYS A 25 -1.904 -1.876 -3.702 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -3.833 -3.899 -2.594 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -4.481 -2.442 -3.321 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -2.765 -2.969 -5.298 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -2.743 -4.586 -4.624 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -4.976 -5.023 -5.211 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -5.471 -3.354 -5.014 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -3.636 -3.236 -7.167 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -4.495 -4.737 -7.452 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -5.858 -3.189 -8.461 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -6.586 -3.304 -6.932 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -5.573 -1.991 -7.293 1.00 0.00 H new ATOM 412 N CYS A 26 -3.060 -0.050 -2.349 1.00 0.00 N ATOM 413 CA CYS A 26 -3.445 1.071 -1.453 1.00 0.00 C ATOM 414 C CYS A 26 -4.815 0.887 -0.807 1.00 0.00 C ATOM 415 O CYS A 26 -5.575 0.001 -1.144 1.00 0.00 O ATOM 416 CB CYS A 26 -3.425 2.358 -2.261 1.00 0.00 C ATOM 417 SG CYS A 26 -1.797 3.043 -2.637 1.00 0.00 S ATOM 0 H CYS A 26 -3.047 0.171 -3.345 1.00 0.00 H new ATOM 0 HA CYS A 26 -2.725 1.103 -0.635 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -3.946 2.179 -3.201 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -3.996 3.111 -1.718 1.00 0.00 H new ATOM 422 N VAL A 27 -5.051 1.772 0.122 1.00 0.00 N ATOM 423 CA VAL A 27 -6.326 1.804 0.901 1.00 0.00 C ATOM 424 C VAL A 27 -6.930 3.226 0.827 1.00 0.00 C ATOM 425 O VAL A 27 -6.160 4.154 0.633 1.00 0.00 O ATOM 426 CB VAL A 27 -6.009 1.411 2.367 1.00 0.00 C ATOM 427 CG1 VAL A 27 -7.322 1.287 3.179 1.00 0.00 C ATOM 428 CG2 VAL A 27 -5.280 0.040 2.395 1.00 0.00 C ATOM 429 OXT VAL A 27 -8.139 3.307 0.970 1.00 0.00 O ATOM 0 H VAL A 27 -4.388 2.502 0.384 1.00 0.00 H new ATOM 0 HA VAL A 27 -7.052 1.102 0.491 1.00 0.00 H new ATOM 0 HB VAL A 27 -5.375 2.182 2.805 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -7.089 1.011 4.207 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -7.847 2.242 3.170 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -7.955 0.521 2.732 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -5.059 -0.233 3.427 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -5.919 -0.721 1.947 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -4.350 0.111 1.831 1.00 0.00 H new