USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=4 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 Single : A 1 CYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 ASN :FLIP amide:sc= -0.914 F(o=-3.4!,f=-0.91) USER MOD Single : A 6 GLN : amide:sc= -0.259 K(o=-0.26,f=-2!) USER MOD Single : A 7 LYS NZ :NH3+ 173:sc= -0.102 (180deg=-0.165) USER MOD Single : A 10 GLN :FLIP amide:sc= 0.213 F(o=-1.9,f=0.21) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=-0.053) USER MOD Single : A 17 SER OG : rot -158:sc= 1.22 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= -2.4! C(o=-2.4!,f=-5.3!) USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=-0.0062) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 0.248 11.842 -4.585 1.00 0.00 N ATOM 2 CA CYS A 1 -0.520 11.044 -3.591 1.00 0.00 C ATOM 3 C CYS A 1 -1.324 10.016 -4.415 1.00 0.00 C ATOM 4 O CYS A 1 -2.278 10.354 -5.087 1.00 0.00 O ATOM 5 CB CYS A 1 -1.430 12.022 -2.780 1.00 0.00 C ATOM 6 SG CYS A 1 -3.194 12.179 -3.157 1.00 0.00 S ATOM 0 H1 CYS A 1 0.816 12.559 -4.090 1.00 0.00 H new ATOM 0 H2 CYS A 1 0.877 11.213 -5.123 1.00 0.00 H new ATOM 0 H3 CYS A 1 -0.412 12.312 -5.237 1.00 0.00 H new ATOM 0 HA CYS A 1 0.102 10.518 -2.867 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -1.351 11.736 -1.731 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -0.993 13.016 -2.873 1.00 0.00 H new ATOM 13 N ARG A 2 -0.896 8.778 -4.335 1.00 0.00 N ATOM 14 CA ARG A 2 -1.568 7.664 -5.084 1.00 0.00 C ATOM 15 C ARG A 2 -2.984 7.358 -4.588 1.00 0.00 C ATOM 16 O ARG A 2 -3.323 7.618 -3.452 1.00 0.00 O ATOM 17 CB ARG A 2 -0.684 6.390 -4.970 1.00 0.00 C ATOM 18 CG ARG A 2 0.088 6.162 -6.288 1.00 0.00 C ATOM 19 CD ARG A 2 -0.856 5.581 -7.363 1.00 0.00 C ATOM 20 NE ARG A 2 -1.289 6.683 -8.272 1.00 0.00 N ATOM 21 CZ ARG A 2 -0.687 6.856 -9.418 1.00 0.00 C ATOM 22 NH1 ARG A 2 0.492 7.418 -9.435 1.00 0.00 N ATOM 23 NH2 ARG A 2 -1.286 6.462 -10.509 1.00 0.00 N ATOM 0 H ARG A 2 -0.096 8.486 -3.773 1.00 0.00 H new ATOM 0 HA ARG A 2 -1.674 7.985 -6.120 1.00 0.00 H new ATOM 0 HB2 ARG A 2 0.017 6.497 -4.142 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -1.307 5.523 -4.750 1.00 0.00 H new ATOM 0 HG2 ARG A 2 0.513 7.103 -6.637 1.00 0.00 H new ATOM 0 HG3 ARG A 2 0.921 5.480 -6.117 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -0.347 4.802 -7.931 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -1.723 5.118 -6.893 1.00 0.00 H new ATOM 0 HE ARG A 2 -2.054 7.300 -7.999 1.00 0.00 H new ATOM 0 HH11 ARG A 2 0.928 7.714 -8.562 1.00 0.00 H new ATOM 0 HH12 ARG A 2 0.976 7.561 -10.321 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -2.208 6.028 -10.457 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -0.832 6.588 -11.414 1.00 0.00 H new ATOM 37 N ILE A 3 -3.773 6.803 -5.473 1.00 0.00 N ATOM 38 CA ILE A 3 -5.183 6.447 -5.147 1.00 0.00 C ATOM 39 C ILE A 3 -5.264 5.153 -4.304 1.00 0.00 C ATOM 40 O ILE A 3 -4.367 4.336 -4.372 1.00 0.00 O ATOM 41 CB ILE A 3 -5.949 6.265 -6.475 1.00 0.00 C ATOM 42 CG1 ILE A 3 -5.144 5.337 -7.440 1.00 0.00 C ATOM 43 CG2 ILE A 3 -6.162 7.641 -7.139 1.00 0.00 C ATOM 44 CD1 ILE A 3 -6.073 4.276 -8.033 1.00 0.00 C ATOM 0 H ILE A 3 -3.491 6.578 -6.427 1.00 0.00 H new ATOM 0 HA ILE A 3 -5.626 7.245 -4.552 1.00 0.00 H new ATOM 0 HB ILE A 3 -6.915 5.805 -6.267 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -4.696 5.928 -8.238 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -4.327 4.858 -6.901 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -6.703 7.513 -8.077 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -6.739 8.281 -6.472 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -5.195 8.102 -7.338 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -5.507 3.631 -8.705 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -6.500 3.676 -7.229 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -6.875 4.763 -8.588 1.00 0.00 H new ATOM 71 N ASN A 5 -6.362 1.355 -3.255 1.00 0.00 N ATOM 72 CA ASN A 5 -6.253 0.028 -3.954 1.00 0.00 C ATOM 73 C ASN A 5 -5.170 -0.082 -5.043 1.00 0.00 C ATOM 74 O ASN A 5 -5.025 -1.135 -5.634 1.00 0.00 O ATOM 75 CB ASN A 5 -7.678 -0.332 -4.552 1.00 0.00 C ATOM 76 CG ASN A 5 -7.907 -0.086 -6.067 1.00 0.00 C ATOM 77 OD1 ASN A 5 -7.160 0.719 -6.773 1.00 0.00 O flip ATOM 78 ND2 ASN A 5 -8.815 -0.656 -6.638 1.00 0.00 N flip ATOM 0 HA ASN A 5 -5.927 -0.686 -3.197 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -7.870 -1.386 -4.351 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -8.426 0.239 -4.003 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -9.422 -1.293 -6.122 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -8.971 -0.497 -7.633 1.00 0.00 H new ATOM 85 N GLN A 6 -4.443 0.980 -5.289 1.00 0.00 N ATOM 86 CA GLN A 6 -3.376 0.932 -6.335 1.00 0.00 C ATOM 87 C GLN A 6 -2.097 0.293 -5.785 1.00 0.00 C ATOM 88 O GLN A 6 -1.684 0.586 -4.680 1.00 0.00 O ATOM 89 CB GLN A 6 -3.100 2.366 -6.810 1.00 0.00 C ATOM 90 CG GLN A 6 -2.114 2.378 -8.002 1.00 0.00 C ATOM 91 CD GLN A 6 -2.692 1.592 -9.187 1.00 0.00 C ATOM 92 OE1 GLN A 6 -2.362 0.443 -9.406 1.00 0.00 O ATOM 93 NE2 GLN A 6 -3.555 2.179 -9.969 1.00 0.00 N ATOM 0 H GLN A 6 -4.542 1.876 -4.812 1.00 0.00 H new ATOM 0 HA GLN A 6 -3.712 0.319 -7.172 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -4.036 2.842 -7.103 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -2.689 2.952 -5.988 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -1.912 3.406 -8.304 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -1.162 1.942 -7.699 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -3.834 3.143 -9.788 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -3.951 1.674 -10.762 1.00 0.00 H new ATOM 102 N LYS A 7 -1.519 -0.560 -6.594 1.00 0.00 N ATOM 103 CA LYS A 7 -0.262 -1.281 -6.222 1.00 0.00 C ATOM 104 C LYS A 7 0.826 -0.344 -5.664 1.00 0.00 C ATOM 105 O LYS A 7 1.455 0.395 -6.396 1.00 0.00 O ATOM 106 CB LYS A 7 0.266 -2.020 -7.476 1.00 0.00 C ATOM 107 CG LYS A 7 -0.504 -3.352 -7.658 1.00 0.00 C ATOM 108 CD LYS A 7 0.057 -4.442 -6.699 1.00 0.00 C ATOM 109 CE LYS A 7 1.021 -5.374 -7.456 1.00 0.00 C ATOM 110 NZ LYS A 7 2.227 -4.617 -7.898 1.00 0.00 N ATOM 0 H LYS A 7 -1.876 -0.792 -7.521 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.499 -1.984 -5.423 1.00 0.00 H new ATOM 0 HB2 LYS A 7 0.142 -1.393 -8.359 1.00 0.00 H new ATOM 0 HB3 LYS A 7 1.333 -2.217 -7.372 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.564 -3.196 -7.460 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -0.419 -3.690 -8.691 1.00 0.00 H new ATOM 0 HD2 LYS A 7 0.576 -3.970 -5.865 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -0.764 -5.022 -6.276 1.00 0.00 H new ATOM 0 HE2 LYS A 7 1.318 -6.202 -6.813 1.00 0.00 H new ATOM 0 HE3 LYS A 7 0.517 -5.806 -8.320 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 2.922 -5.277 -8.302 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 1.954 -3.918 -8.618 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 2.648 -4.127 -7.083 1.00 0.00 H new ATOM 124 N CYS A 8 0.993 -0.420 -4.366 1.00 0.00 N ATOM 125 CA CYS A 8 2.003 0.411 -3.641 1.00 0.00 C ATOM 126 C CYS A 8 2.815 -0.444 -2.664 1.00 0.00 C ATOM 127 O CYS A 8 2.441 -1.554 -2.336 1.00 0.00 O ATOM 128 CB CYS A 8 1.272 1.504 -2.882 1.00 0.00 C ATOM 129 SG CYS A 8 0.018 1.016 -1.672 1.00 0.00 S ATOM 0 H CYS A 8 0.455 -1.042 -3.763 1.00 0.00 H new ATOM 0 HA CYS A 8 2.695 0.846 -4.362 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.019 2.105 -2.363 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.793 2.154 -3.614 1.00 0.00 H new ATOM 134 N PHE A 9 3.912 0.119 -2.229 1.00 0.00 N ATOM 135 CA PHE A 9 4.819 -0.585 -1.271 1.00 0.00 C ATOM 136 C PHE A 9 4.433 -0.288 0.179 1.00 0.00 C ATOM 137 O PHE A 9 4.074 0.827 0.512 1.00 0.00 O ATOM 138 CB PHE A 9 6.254 -0.121 -1.511 1.00 0.00 C ATOM 139 CG PHE A 9 6.689 -0.471 -2.943 1.00 0.00 C ATOM 140 CD1 PHE A 9 6.482 0.423 -3.979 1.00 0.00 C ATOM 141 CD2 PHE A 9 7.291 -1.687 -3.212 1.00 0.00 C ATOM 142 CE1 PHE A 9 6.873 0.105 -5.263 1.00 0.00 C ATOM 143 CE2 PHE A 9 7.681 -2.004 -4.497 1.00 0.00 C ATOM 144 CZ PHE A 9 7.472 -1.109 -5.523 1.00 0.00 C ATOM 0 H PHE A 9 4.223 1.051 -2.501 1.00 0.00 H new ATOM 0 HA PHE A 9 4.730 -1.659 -1.437 1.00 0.00 H new ATOM 0 HB2 PHE A 9 6.328 0.955 -1.353 1.00 0.00 H new ATOM 0 HB3 PHE A 9 6.923 -0.596 -0.793 1.00 0.00 H new ATOM 0 HD1 PHE A 9 6.012 1.375 -3.781 1.00 0.00 H new ATOM 0 HD2 PHE A 9 7.457 -2.393 -2.411 1.00 0.00 H new ATOM 0 HE1 PHE A 9 6.710 0.808 -6.066 1.00 0.00 H new ATOM 0 HE2 PHE A 9 8.151 -2.955 -4.699 1.00 0.00 H new ATOM 0 HZ PHE A 9 7.777 -1.358 -6.529 1.00 0.00 H new ATOM 154 N GLN A 10 4.521 -1.310 0.994 1.00 0.00 N ATOM 155 CA GLN A 10 4.186 -1.187 2.438 1.00 0.00 C ATOM 156 C GLN A 10 5.080 -0.118 3.076 1.00 0.00 C ATOM 157 O GLN A 10 4.612 0.798 3.723 1.00 0.00 O ATOM 158 CB GLN A 10 4.425 -2.543 3.147 1.00 0.00 C ATOM 159 CG GLN A 10 3.553 -3.660 2.526 1.00 0.00 C ATOM 160 CD GLN A 10 2.071 -3.325 2.717 1.00 0.00 C ATOM 161 OE1 GLN A 10 1.363 -2.997 1.675 1.00 0.00 O flip ATOM 162 NE2 GLN A 10 1.548 -3.359 3.813 1.00 0.00 N flip ATOM 0 H GLN A 10 4.818 -2.243 0.708 1.00 0.00 H new ATOM 0 HA GLN A 10 3.139 -0.903 2.543 1.00 0.00 H new ATOM 0 HB2 GLN A 10 5.478 -2.815 3.071 1.00 0.00 H new ATOM 0 HB3 GLN A 10 4.196 -2.447 4.208 1.00 0.00 H new ATOM 0 HG2 GLN A 10 3.779 -3.763 1.465 1.00 0.00 H new ATOM 0 HG3 GLN A 10 3.783 -4.617 2.995 1.00 0.00 H new ATOM 0 HE21 GLN A 10 2.098 -3.615 4.633 1.00 0.00 H new ATOM 0 HE22 GLN A 10 0.559 -3.131 3.913 1.00 0.00 H new ATOM 171 N HIS A 11 6.356 -0.299 2.847 1.00 0.00 N ATOM 172 CA HIS A 11 7.390 0.631 3.381 1.00 0.00 C ATOM 173 C HIS A 11 7.314 1.994 2.689 1.00 0.00 C ATOM 174 O HIS A 11 7.195 3.014 3.341 1.00 0.00 O ATOM 175 CB HIS A 11 8.765 -0.011 3.156 1.00 0.00 C ATOM 176 CG HIS A 11 9.804 0.760 3.967 1.00 0.00 C ATOM 177 ND1 HIS A 11 10.529 1.729 3.517 1.00 0.00 N ATOM 178 CD2 HIS A 11 10.189 0.619 5.286 1.00 0.00 C ATOM 179 CE1 HIS A 11 11.302 2.163 4.461 1.00 0.00 C ATOM 180 NE2 HIS A 11 11.123 1.501 5.579 1.00 0.00 N ATOM 0 H HIS A 11 6.730 -1.073 2.298 1.00 0.00 H new ATOM 0 HA HIS A 11 7.221 0.800 4.444 1.00 0.00 H new ATOM 0 HB2 HIS A 11 8.748 -1.057 3.461 1.00 0.00 H new ATOM 0 HB3 HIS A 11 9.022 0.008 2.097 1.00 0.00 H new ATOM 0 HD2 HIS A 11 9.784 -0.107 5.975 1.00 0.00 H new ATOM 0 HE1 HIS A 11 12.008 2.972 4.342 1.00 0.00 H new ATOM 0 HE2 HIS A 11 11.598 1.638 6.471 1.00 0.00 H new ATOM 188 N LEU A 12 7.384 1.956 1.383 1.00 0.00 N ATOM 189 CA LEU A 12 7.322 3.209 0.574 1.00 0.00 C ATOM 190 C LEU A 12 5.863 3.457 0.200 1.00 0.00 C ATOM 191 O LEU A 12 5.456 3.377 -0.944 1.00 0.00 O ATOM 192 CB LEU A 12 8.216 3.034 -0.687 1.00 0.00 C ATOM 193 CG LEU A 12 9.696 2.809 -0.267 1.00 0.00 C ATOM 194 CD1 LEU A 12 10.498 2.312 -1.489 1.00 0.00 C ATOM 195 CD2 LEU A 12 10.313 4.135 0.243 1.00 0.00 C ATOM 0 H LEU A 12 7.483 1.100 0.837 1.00 0.00 H new ATOM 0 HA LEU A 12 7.692 4.068 1.133 1.00 0.00 H new ATOM 0 HB2 LEU A 12 7.865 2.187 -1.277 1.00 0.00 H new ATOM 0 HB3 LEU A 12 8.140 3.917 -1.321 1.00 0.00 H new ATOM 0 HG LEU A 12 9.733 2.068 0.532 1.00 0.00 H new ATOM 0 HD11 LEU A 12 11.537 2.152 -1.202 1.00 0.00 H new ATOM 0 HD12 LEU A 12 10.072 1.375 -1.847 1.00 0.00 H new ATOM 0 HD13 LEU A 12 10.452 3.058 -2.282 1.00 0.00 H new ATOM 0 HD21 LEU A 12 11.350 3.966 0.534 1.00 0.00 H new ATOM 0 HD22 LEU A 12 10.276 4.882 -0.550 1.00 0.00 H new ATOM 0 HD23 LEU A 12 9.748 4.492 1.104 1.00 0.00 H new ATOM 207 N ASP A 13 5.124 3.752 1.240 1.00 0.00 N ATOM 208 CA ASP A 13 3.671 4.035 1.099 1.00 0.00 C ATOM 209 C ASP A 13 3.513 5.368 0.360 1.00 0.00 C ATOM 210 O ASP A 13 3.596 6.439 0.930 1.00 0.00 O ATOM 211 CB ASP A 13 3.034 4.104 2.507 1.00 0.00 C ATOM 212 CG ASP A 13 1.598 3.557 2.436 1.00 0.00 C ATOM 213 OD1 ASP A 13 0.833 4.107 1.658 1.00 0.00 O ATOM 214 OD2 ASP A 13 1.349 2.614 3.169 1.00 0.00 O ATOM 0 H ASP A 13 5.477 3.808 2.195 1.00 0.00 H new ATOM 0 HA ASP A 13 3.170 3.250 0.532 1.00 0.00 H new ATOM 0 HB2 ASP A 13 3.624 3.522 3.216 1.00 0.00 H new ATOM 0 HB3 ASP A 13 3.027 5.133 2.867 1.00 0.00 H new ATOM 219 N ASP A 14 3.287 5.223 -0.914 1.00 0.00 N ATOM 220 CA ASP A 14 3.102 6.384 -1.831 1.00 0.00 C ATOM 221 C ASP A 14 1.631 6.830 -1.906 1.00 0.00 C ATOM 222 O ASP A 14 1.327 7.824 -2.536 1.00 0.00 O ATOM 223 CB ASP A 14 3.611 5.952 -3.217 1.00 0.00 C ATOM 224 CG ASP A 14 3.054 4.554 -3.569 1.00 0.00 C ATOM 225 OD1 ASP A 14 1.889 4.509 -3.933 1.00 0.00 O ATOM 226 OD2 ASP A 14 3.823 3.611 -3.454 1.00 0.00 O ATOM 0 H ASP A 14 3.220 4.315 -1.375 1.00 0.00 H new ATOM 0 HA ASP A 14 3.661 7.242 -1.458 1.00 0.00 H new ATOM 0 HB2 ASP A 14 3.301 6.677 -3.970 1.00 0.00 H new ATOM 0 HB3 ASP A 14 4.701 5.931 -3.224 1.00 0.00 H new ATOM 231 N CYS A 15 0.768 6.086 -1.260 1.00 0.00 N ATOM 232 CA CYS A 15 -0.690 6.408 -1.254 1.00 0.00 C ATOM 233 C CYS A 15 -1.021 7.743 -0.589 1.00 0.00 C ATOM 234 O CYS A 15 -0.255 8.269 0.196 1.00 0.00 O ATOM 235 CB CYS A 15 -1.417 5.289 -0.531 1.00 0.00 C ATOM 236 SG CYS A 15 -0.907 3.614 -0.971 1.00 0.00 S ATOM 0 H CYS A 15 1.019 5.253 -0.727 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.011 6.498 -2.292 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.276 5.422 0.542 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.485 5.388 -0.727 1.00 0.00 H new ATOM 241 N CYS A 16 -2.180 8.234 -0.944 1.00 0.00 N ATOM 242 CA CYS A 16 -2.676 9.529 -0.395 1.00 0.00 C ATOM 243 C CYS A 16 -3.096 9.231 1.049 1.00 0.00 C ATOM 244 O CYS A 16 -2.936 10.044 1.940 1.00 0.00 O ATOM 245 CB CYS A 16 -3.875 10.002 -1.239 1.00 0.00 C ATOM 246 SG CYS A 16 -4.088 11.791 -1.386 1.00 0.00 S ATOM 0 H CYS A 16 -2.814 7.783 -1.603 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.925 10.318 -0.422 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.775 9.585 -2.241 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.784 9.582 -0.809 1.00 0.00 H new ATOM 251 N SER A 17 -3.624 8.043 1.212 1.00 0.00 N ATOM 252 CA SER A 17 -4.093 7.544 2.531 1.00 0.00 C ATOM 253 C SER A 17 -2.888 7.020 3.337 1.00 0.00 C ATOM 254 O SER A 17 -3.064 6.546 4.442 1.00 0.00 O ATOM 255 CB SER A 17 -5.101 6.424 2.270 1.00 0.00 C ATOM 256 OG SER A 17 -4.322 5.350 1.756 1.00 0.00 O ATOM 0 H SER A 17 -3.751 7.377 0.450 1.00 0.00 H new ATOM 0 HA SER A 17 -4.566 8.339 3.108 1.00 0.00 H new ATOM 0 HB2 SER A 17 -5.618 6.136 3.185 1.00 0.00 H new ATOM 0 HB3 SER A 17 -5.864 6.736 1.557 1.00 0.00 H new ATOM 0 HG SER A 17 -4.899 4.740 1.251 1.00 0.00 H new ATOM 262 N ARG A 18 -1.721 7.128 2.736 1.00 0.00 N ATOM 263 CA ARG A 18 -0.422 6.679 3.336 1.00 0.00 C ATOM 264 C ARG A 18 -0.534 5.298 4.008 1.00 0.00 C ATOM 265 O ARG A 18 0.169 4.989 4.951 1.00 0.00 O ATOM 266 CB ARG A 18 0.056 7.765 4.361 1.00 0.00 C ATOM 267 CG ARG A 18 -0.858 7.872 5.610 1.00 0.00 C ATOM 268 CD ARG A 18 -0.063 8.461 6.782 1.00 0.00 C ATOM 269 NE ARG A 18 0.858 7.400 7.290 1.00 0.00 N ATOM 270 CZ ARG A 18 1.136 7.334 8.563 1.00 0.00 C ATOM 271 NH1 ARG A 18 0.331 6.674 9.349 1.00 0.00 N ATOM 272 NH2 ARG A 18 2.207 7.931 9.005 1.00 0.00 N ATOM 0 H ARG A 18 -1.616 7.531 1.805 1.00 0.00 H new ATOM 0 HA ARG A 18 0.312 6.569 2.538 1.00 0.00 H new ATOM 0 HB2 ARG A 18 1.071 7.531 4.681 1.00 0.00 H new ATOM 0 HB3 ARG A 18 0.094 8.734 3.863 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -1.720 8.502 5.389 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -1.243 6.888 5.877 1.00 0.00 H new ATOM 0 HD2 ARG A 18 0.503 9.335 6.459 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -0.737 8.792 7.572 1.00 0.00 H new ATOM 0 HE ARG A 18 1.269 6.728 6.642 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -0.499 6.221 8.965 1.00 0.00 H new ATOM 0 HH12 ARG A 18 0.531 6.611 10.347 1.00 0.00 H new ATOM 0 HH21 ARG A 18 2.811 8.439 8.359 1.00 0.00 H new ATOM 0 HH22 ARG A 18 2.441 7.891 9.997 1.00 0.00 H new ATOM 286 N LYS A 19 -1.432 4.509 3.469 1.00 0.00 N ATOM 287 CA LYS A 19 -1.691 3.138 3.976 1.00 0.00 C ATOM 288 C LYS A 19 -1.779 2.155 2.798 1.00 0.00 C ATOM 289 O LYS A 19 -2.541 2.372 1.876 1.00 0.00 O ATOM 290 CB LYS A 19 -3.008 3.177 4.747 1.00 0.00 C ATOM 291 CG LYS A 19 -2.760 3.547 6.226 1.00 0.00 C ATOM 292 CD LYS A 19 -4.098 3.523 7.001 1.00 0.00 C ATOM 293 CE LYS A 19 -4.919 4.789 6.694 1.00 0.00 C ATOM 294 NZ LYS A 19 -6.141 4.812 7.547 1.00 0.00 N ATOM 0 H LYS A 19 -2.011 4.775 2.673 1.00 0.00 H new ATOM 0 HA LYS A 19 -0.884 2.803 4.628 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -3.681 3.904 4.292 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -3.500 2.206 4.687 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -2.057 2.845 6.674 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -2.308 4.537 6.292 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -4.669 2.636 6.726 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -3.904 3.458 8.072 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -4.317 5.679 6.879 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -5.198 4.807 5.641 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -6.694 5.668 7.338 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -6.718 3.970 7.349 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -5.865 4.815 8.550 1.00 0.00 H new ATOM 308 N CYS A 20 -0.988 1.112 2.869 1.00 0.00 N ATOM 309 CA CYS A 20 -0.955 0.067 1.817 1.00 0.00 C ATOM 310 C CYS A 20 -1.274 -1.261 2.518 1.00 0.00 C ATOM 311 O CYS A 20 -0.587 -1.637 3.449 1.00 0.00 O ATOM 312 CB CYS A 20 0.441 0.069 1.204 1.00 0.00 C ATOM 313 SG CYS A 20 0.816 1.474 0.128 1.00 0.00 S ATOM 0 H CYS A 20 -0.345 0.944 3.643 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.674 0.234 1.015 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.173 0.046 2.011 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.569 -0.849 0.631 1.00 0.00 H new ATOM 318 N ASN A 21 -2.300 -1.930 2.057 1.00 0.00 N ATOM 319 CA ASN A 21 -2.700 -3.235 2.674 1.00 0.00 C ATOM 320 C ASN A 21 -1.867 -4.447 2.214 1.00 0.00 C ATOM 321 O ASN A 21 -0.918 -4.331 1.464 1.00 0.00 O ATOM 322 CB ASN A 21 -4.197 -3.462 2.366 1.00 0.00 C ATOM 323 CG ASN A 21 -4.376 -3.783 0.888 1.00 0.00 C ATOM 324 OD1 ASN A 21 -4.632 -4.907 0.510 1.00 0.00 O ATOM 325 ND2 ASN A 21 -4.248 -2.825 0.018 1.00 0.00 N ATOM 0 H ASN A 21 -2.882 -1.628 1.276 1.00 0.00 H new ATOM 0 HA ASN A 21 -2.510 -3.162 3.745 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -4.583 -4.280 2.975 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -4.770 -2.572 2.627 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -4.363 -3.021 -0.976 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -4.033 -1.878 0.330 1.00 0.00 H new ATOM 332 N ARG A 22 -2.292 -5.582 2.701 1.00 0.00 N ATOM 333 CA ARG A 22 -1.654 -6.899 2.422 1.00 0.00 C ATOM 334 C ARG A 22 -1.488 -7.292 0.948 1.00 0.00 C ATOM 335 O ARG A 22 -0.611 -8.071 0.625 1.00 0.00 O ATOM 336 CB ARG A 22 -2.481 -7.970 3.158 1.00 0.00 C ATOM 337 CG ARG A 22 -3.894 -8.120 2.516 1.00 0.00 C ATOM 338 CD ARG A 22 -4.981 -8.105 3.600 1.00 0.00 C ATOM 339 NE ARG A 22 -4.774 -9.282 4.493 1.00 0.00 N ATOM 340 CZ ARG A 22 -5.620 -9.516 5.459 1.00 0.00 C ATOM 341 NH1 ARG A 22 -6.678 -10.235 5.208 1.00 0.00 N ATOM 342 NH2 ARG A 22 -5.377 -9.023 6.643 1.00 0.00 N ATOM 0 H ARG A 22 -3.103 -5.649 3.316 1.00 0.00 H new ATOM 0 HA ARG A 22 -0.626 -6.818 2.776 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -1.958 -8.926 3.124 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -2.582 -7.699 4.209 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -4.066 -7.309 1.808 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -3.947 -9.051 1.952 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -4.931 -7.180 4.174 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -5.971 -8.144 3.145 1.00 0.00 H new ATOM 0 HE ARG A 22 -3.976 -9.900 4.349 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -6.833 -10.604 4.270 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -7.351 -10.429 5.950 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -4.538 -8.466 6.801 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -6.027 -9.195 7.410 1.00 0.00 H new ATOM 356 N PHE A 23 -2.321 -6.750 0.101 1.00 0.00 N ATOM 357 CA PHE A 23 -2.247 -7.065 -1.352 1.00 0.00 C ATOM 358 C PHE A 23 -1.285 -6.087 -2.040 1.00 0.00 C ATOM 359 O PHE A 23 -1.339 -5.901 -3.242 1.00 0.00 O ATOM 360 CB PHE A 23 -3.675 -6.954 -1.912 1.00 0.00 C ATOM 361 CG PHE A 23 -4.638 -7.877 -1.131 1.00 0.00 C ATOM 362 CD1 PHE A 23 -4.328 -9.212 -0.914 1.00 0.00 C ATOM 363 CD2 PHE A 23 -5.831 -7.384 -0.631 1.00 0.00 C ATOM 364 CE1 PHE A 23 -5.190 -10.028 -0.211 1.00 0.00 C ATOM 365 CE2 PHE A 23 -6.692 -8.202 0.071 1.00 0.00 C ATOM 366 CZ PHE A 23 -6.372 -9.525 0.282 1.00 0.00 C ATOM 0 H PHE A 23 -3.058 -6.094 0.359 1.00 0.00 H new ATOM 0 HA PHE A 23 -1.864 -8.070 -1.531 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -4.018 -5.922 -1.846 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -3.680 -7.224 -2.968 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -3.403 -9.616 -1.299 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -6.090 -6.348 -0.792 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -4.936 -11.065 -0.047 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -7.619 -7.804 0.456 1.00 0.00 H new ATOM 0 HZ PHE A 23 -7.046 -10.165 0.832 1.00 0.00 H new ATOM 376 N ASN A 24 -0.432 -5.500 -1.233 1.00 0.00 N ATOM 377 CA ASN A 24 0.589 -4.514 -1.709 1.00 0.00 C ATOM 378 C ASN A 24 -0.069 -3.457 -2.594 1.00 0.00 C ATOM 379 O ASN A 24 0.478 -3.022 -3.587 1.00 0.00 O ATOM 380 CB ASN A 24 1.688 -5.282 -2.481 1.00 0.00 C ATOM 381 CG ASN A 24 2.241 -6.387 -1.574 1.00 0.00 C ATOM 382 OD1 ASN A 24 1.814 -7.523 -1.627 1.00 0.00 O ATOM 383 ND2 ASN A 24 3.190 -6.094 -0.728 1.00 0.00 N ATOM 0 H ASN A 24 -0.402 -5.672 -0.228 1.00 0.00 H new ATOM 0 HA ASN A 24 1.038 -3.997 -0.861 1.00 0.00 H new ATOM 0 HB2 ASN A 24 1.278 -5.712 -3.395 1.00 0.00 H new ATOM 0 HB3 ASN A 24 2.486 -4.602 -2.779 1.00 0.00 H new ATOM 0 HD21 ASN A 24 3.569 -6.817 -0.116 1.00 0.00 H new ATOM 0 HD22 ASN A 24 3.553 -5.142 -0.678 1.00 0.00 H new ATOM 390 N LYS A 25 -1.251 -3.099 -2.166 1.00 0.00 N ATOM 391 CA LYS A 25 -2.091 -2.086 -2.855 1.00 0.00 C ATOM 392 C LYS A 25 -2.409 -0.995 -1.834 1.00 0.00 C ATOM 393 O LYS A 25 -2.146 -1.173 -0.662 1.00 0.00 O ATOM 394 CB LYS A 25 -3.354 -2.791 -3.346 1.00 0.00 C ATOM 395 CG LYS A 25 -3.092 -3.351 -4.758 1.00 0.00 C ATOM 396 CD LYS A 25 -4.262 -4.260 -5.176 1.00 0.00 C ATOM 397 CE LYS A 25 -4.090 -4.651 -6.652 1.00 0.00 C ATOM 398 NZ LYS A 25 -5.240 -5.491 -7.087 1.00 0.00 N ATOM 0 H LYS A 25 -1.683 -3.489 -1.328 1.00 0.00 H new ATOM 0 HA LYS A 25 -1.594 -1.632 -3.712 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -3.626 -3.597 -2.664 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -4.192 -2.094 -3.366 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -2.981 -2.533 -5.470 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -2.158 -3.913 -4.770 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -4.287 -5.152 -4.551 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -5.211 -3.743 -5.032 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -4.027 -3.756 -7.270 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -3.157 -5.198 -6.787 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -5.120 -5.753 -8.086 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -5.281 -6.352 -6.505 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -6.124 -4.955 -6.974 1.00 0.00 H new ATOM 412 N CYS A 26 -2.962 0.098 -2.291 1.00 0.00 N ATOM 413 CA CYS A 26 -3.299 1.209 -1.357 1.00 0.00 C ATOM 414 C CYS A 26 -4.598 0.950 -0.591 1.00 0.00 C ATOM 415 O CYS A 26 -5.289 -0.024 -0.826 1.00 0.00 O ATOM 416 CB CYS A 26 -3.403 2.495 -2.175 1.00 0.00 C ATOM 417 SG CYS A 26 -1.844 3.228 -2.718 1.00 0.00 S ATOM 0 H CYS A 26 -3.194 0.268 -3.270 1.00 0.00 H new ATOM 0 HA CYS A 26 -2.514 1.292 -0.605 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -4.010 2.291 -3.057 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -3.940 3.235 -1.582 1.00 0.00 H new ATOM 422 N VAL A 27 -4.872 1.856 0.311 1.00 0.00 N ATOM 423 CA VAL A 27 -6.096 1.787 1.169 1.00 0.00 C ATOM 424 C VAL A 27 -6.964 3.042 0.936 1.00 0.00 C ATOM 425 O VAL A 27 -8.160 2.926 1.150 1.00 0.00 O ATOM 426 CB VAL A 27 -5.622 1.681 2.646 1.00 0.00 C ATOM 427 CG1 VAL A 27 -6.816 1.745 3.625 1.00 0.00 C ATOM 428 CG2 VAL A 27 -4.894 0.329 2.842 1.00 0.00 C ATOM 429 OXT VAL A 27 -6.393 4.050 0.554 1.00 0.00 O ATOM 0 H VAL A 27 -4.280 2.666 0.495 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.710 0.921 0.922 1.00 0.00 H new ATOM 0 HB VAL A 27 -4.956 2.519 2.854 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -6.451 1.668 4.649 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -7.341 2.691 3.497 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -7.499 0.920 3.420 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -4.557 0.244 3.875 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -5.578 -0.489 2.615 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -4.034 0.279 2.174 1.00 0.00 H new