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+ -110:sc= 0.0917 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 GLN : amide:sc= 0.202 K(o=0.2,f=-7!) USER MOD Single : A 7 LYS NZ :NH3+ -175:sc= 0.179 (180deg=0.146) USER MOD Single : A 10 GLN : amide:sc= -0.0134 X(o=-0.013,f=-0.22) USER MOD Single : A 11 HIS : no HE2:sc= 0.0057 X(o=0.0057,f=-0.26) USER MOD Single : A 17 SER OG : rot 167:sc= 1.22 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc=0.000263 K(o=0.00026,f=-5.7!) USER MOD Single : A 24 ASN : amide:sc= -0.0318 X(o=-0.032,f=-0.31) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -4.199 9.769 4.268 1.00 0.00 N ATOM 2 CA CYS A 1 -3.961 8.627 3.331 1.00 0.00 C ATOM 3 C CYS A 1 -2.475 8.369 3.190 1.00 0.00 C ATOM 4 O CYS A 1 -1.660 9.243 3.471 1.00 0.00 O ATOM 5 CB CYS A 1 -4.606 8.893 1.910 1.00 0.00 C ATOM 6 SG CYS A 1 -3.933 10.321 0.961 1.00 0.00 S ATOM 0 H1 CYS A 1 -4.620 9.413 5.150 1.00 0.00 H new ATOM 0 H2 CYS A 1 -3.295 10.238 4.480 1.00 0.00 H new ATOM 0 H3 CYS A 1 -4.847 10.451 3.826 1.00 0.00 H new ATOM 0 HA CYS A 1 -4.442 7.745 3.754 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -4.485 7.994 1.306 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -5.677 9.046 2.044 1.00 0.00 H new ATOM 13 N ARG A 2 -2.120 7.163 2.681 1.00 0.00 N ATOM 14 CA ARG A 2 -0.771 6.779 2.315 1.00 0.00 C ATOM 15 C ARG A 2 -0.595 6.852 0.808 1.00 0.00 C ATOM 16 O ARG A 2 -1.436 6.444 0.009 1.00 0.00 O ATOM 17 CB ARG A 2 -0.404 5.441 2.941 1.00 0.00 C ATOM 18 CG ARG A 2 -0.002 5.773 4.371 1.00 0.00 C ATOM 19 CD ARG A 2 0.467 4.625 5.239 1.00 0.00 C ATOM 20 NE ARG A 2 -0.562 3.520 5.236 1.00 0.00 N ATOM 21 CZ ARG A 2 -1.641 3.501 6.051 1.00 0.00 C ATOM 22 NH1 ARG A 2 -2.040 4.557 6.748 1.00 0.00 N ATOM 23 NH2 ARG A 2 -2.400 2.433 6.254 1.00 0.00 N ATOM 0 H ARG A 2 -2.800 6.421 2.516 1.00 0.00 H new ATOM 0 HA ARG A 2 -0.052 7.488 2.726 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -1.247 4.750 2.918 1.00 0.00 H new ATOM 0 HB3 ARG A 2 0.414 4.964 2.402 1.00 0.00 H new ATOM 0 HG2 ARG A 2 0.794 6.517 4.335 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -0.855 6.242 4.862 1.00 0.00 H new ATOM 0 HD2 ARG A 2 1.420 4.246 4.871 1.00 0.00 H new ATOM 0 HD3 ARG A 2 0.635 4.974 6.258 1.00 0.00 H new ATOM 0 HE ARG A 2 -0.436 2.746 4.584 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -1.525 5.435 6.683 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -2.861 4.491 7.349 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -2.183 1.556 5.781 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -3.201 2.489 6.883 1.00 0.00 H new ATOM 37 N ILE A 3 0.527 7.456 0.376 1.00 0.00 N ATOM 38 CA ILE A 3 0.875 7.697 -1.024 1.00 0.00 C ATOM 39 C ILE A 3 1.613 6.498 -1.655 1.00 0.00 C ATOM 40 O ILE A 3 1.978 5.565 -0.931 1.00 0.00 O ATOM 41 CB ILE A 3 1.654 9.020 -1.174 1.00 0.00 C ATOM 42 CG1 ILE A 3 3.115 8.988 -0.649 1.00 0.00 C ATOM 43 CG2 ILE A 3 0.815 10.138 -0.513 1.00 0.00 C ATOM 44 CD1 ILE A 3 3.943 10.218 -1.026 1.00 0.00 C ATOM 0 H ILE A 3 1.238 7.800 1.021 1.00 0.00 H new ATOM 0 HA ILE A 3 -0.053 7.802 -1.586 1.00 0.00 H new ATOM 0 HB ILE A 3 1.786 9.212 -2.239 1.00 0.00 H new ATOM 0 HG12 ILE A 3 3.097 8.895 0.437 1.00 0.00 H new ATOM 0 HG13 ILE A 3 3.610 8.098 -1.037 1.00 0.00 H new ATOM 0 HG21 ILE A 3 1.341 11.089 -0.603 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -0.152 10.210 -1.011 1.00 0.00 H new ATOM 0 HG23 ILE A 3 0.664 9.905 0.541 1.00 0.00 H new ATOM 0 HD11 ILE A 3 4.950 10.117 -0.621 1.00 0.00 H new ATOM 0 HD12 ILE A 3 3.995 10.303 -2.111 1.00 0.00 H new ATOM 0 HD13 ILE A 3 3.475 11.112 -0.614 1.00 0.00 H new ATOM 71 N ASN A 5 4.439 4.011 -2.632 1.00 0.00 N ATOM 72 CA ASN A 5 5.675 3.583 -1.993 1.00 0.00 C ATOM 73 C ASN A 5 5.642 3.714 -0.479 1.00 0.00 C ATOM 74 O ASN A 5 6.618 3.356 0.170 1.00 0.00 O ATOM 75 CB ASN A 5 7.028 3.892 -2.740 1.00 0.00 C ATOM 76 CG ASN A 5 7.894 5.069 -2.277 1.00 0.00 C ATOM 77 OD1 ASN A 5 9.075 4.876 -2.019 1.00 0.00 O ATOM 78 ND2 ASN A 5 7.380 6.310 -2.202 1.00 0.00 N ATOM 0 HA ASN A 5 5.698 2.504 -2.149 1.00 0.00 H new ATOM 0 HB2 ASN A 5 7.643 2.993 -2.687 1.00 0.00 H new ATOM 0 HB3 ASN A 5 6.791 4.055 -3.791 1.00 0.00 H new ATOM 0 HD21 ASN A 5 7.975 7.093 -1.930 1.00 0.00 H new ATOM 0 HD22 ASN A 5 6.396 6.468 -2.417 1.00 0.00 H new ATOM 85 N GLN A 6 4.475 4.146 0.112 1.00 0.00 N ATOM 86 CA GLN A 6 4.201 4.067 1.550 1.00 0.00 C ATOM 87 C GLN A 6 3.624 2.677 1.846 1.00 0.00 C ATOM 88 O GLN A 6 2.950 2.041 1.033 1.00 0.00 O ATOM 89 CB GLN A 6 3.323 5.215 2.148 1.00 0.00 C ATOM 90 CG GLN A 6 4.081 6.564 2.213 1.00 0.00 C ATOM 91 CD GLN A 6 3.325 7.654 2.998 1.00 0.00 C ATOM 92 OE1 GLN A 6 2.318 8.173 2.526 1.00 0.00 O ATOM 93 NE2 GLN A 6 3.788 8.075 4.196 1.00 0.00 N ATOM 0 H GLN A 6 3.709 4.558 -0.421 1.00 0.00 H new ATOM 0 HA GLN A 6 5.151 4.217 2.063 1.00 0.00 H new ATOM 0 HB2 GLN A 6 2.425 5.335 1.543 1.00 0.00 H new ATOM 0 HB3 GLN A 6 2.997 4.936 3.150 1.00 0.00 H new ATOM 0 HG2 GLN A 6 5.055 6.403 2.675 1.00 0.00 H new ATOM 0 HG3 GLN A 6 4.264 6.918 1.199 1.00 0.00 H new ATOM 0 HE21 GLN A 6 4.624 7.650 4.597 1.00 0.00 H new ATOM 0 HE22 GLN A 6 3.301 8.817 4.699 1.00 0.00 H new ATOM 102 N LYS A 7 4.000 2.141 3.025 1.00 0.00 N ATOM 103 CA LYS A 7 3.836 0.768 3.492 1.00 0.00 C ATOM 104 C LYS A 7 2.463 0.370 4.080 1.00 0.00 C ATOM 105 O LYS A 7 1.796 1.183 4.722 1.00 0.00 O ATOM 106 CB LYS A 7 4.981 0.559 4.540 1.00 0.00 C ATOM 107 CG LYS A 7 6.352 1.156 4.142 1.00 0.00 C ATOM 108 CD LYS A 7 6.914 0.778 2.747 1.00 0.00 C ATOM 109 CE LYS A 7 8.350 1.274 2.523 1.00 0.00 C ATOM 110 NZ LYS A 7 8.428 2.749 2.652 1.00 0.00 N ATOM 0 H LYS A 7 4.465 2.715 3.728 1.00 0.00 H new ATOM 0 HA LYS A 7 3.889 0.113 2.623 1.00 0.00 H new ATOM 0 HB2 LYS A 7 4.671 1.001 5.487 1.00 0.00 H new ATOM 0 HB3 LYS A 7 5.104 -0.510 4.712 1.00 0.00 H new ATOM 0 HG2 LYS A 7 6.274 2.242 4.191 1.00 0.00 H new ATOM 0 HG3 LYS A 7 7.082 0.854 4.893 1.00 0.00 H new ATOM 0 HD2 LYS A 7 6.888 -0.306 2.633 1.00 0.00 H new ATOM 0 HD3 LYS A 7 6.267 1.196 1.976 1.00 0.00 H new ATOM 0 HE2 LYS A 7 9.017 0.806 3.247 1.00 0.00 H new ATOM 0 HE3 LYS A 7 8.692 0.973 1.533 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 9.389 3.068 2.413 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 7.745 3.191 2.004 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 8.205 3.024 3.630 1.00 0.00 H new ATOM 124 N CYS A 8 2.009 -0.904 3.872 1.00 0.00 N ATOM 125 CA CYS A 8 0.745 -1.452 4.349 1.00 0.00 C ATOM 126 C CYS A 8 0.804 -2.962 4.591 1.00 0.00 C ATOM 127 O CYS A 8 1.728 -3.476 5.215 1.00 0.00 O ATOM 128 CB CYS A 8 -0.441 -1.000 3.425 1.00 0.00 C ATOM 129 SG CYS A 8 -0.124 -1.240 1.635 1.00 0.00 S ATOM 0 H CYS A 8 2.552 -1.587 3.344 1.00 0.00 H new ATOM 0 HA CYS A 8 0.550 -1.032 5.335 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.337 -1.556 3.703 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.650 0.054 3.609 1.00 0.00 H new ATOM 134 N PHE A 9 -0.263 -3.676 4.166 1.00 0.00 N ATOM 135 CA PHE A 9 -0.627 -5.062 4.373 1.00 0.00 C ATOM 136 C PHE A 9 -1.699 -5.223 3.300 1.00 0.00 C ATOM 137 O PHE A 9 -2.076 -4.219 2.693 1.00 0.00 O ATOM 138 CB PHE A 9 -1.233 -5.206 5.817 1.00 0.00 C ATOM 139 CG PHE A 9 -0.336 -6.019 6.698 1.00 0.00 C ATOM 140 CD1 PHE A 9 0.727 -5.417 7.393 1.00 0.00 C ATOM 141 CD2 PHE A 9 -0.584 -7.391 6.881 1.00 0.00 C ATOM 142 CE1 PHE A 9 1.558 -6.183 8.228 1.00 0.00 C ATOM 143 CE2 PHE A 9 0.238 -8.161 7.719 1.00 0.00 C ATOM 144 CZ PHE A 9 1.311 -7.555 8.387 1.00 0.00 C ATOM 0 H PHE A 9 -0.971 -3.214 3.596 1.00 0.00 H new ATOM 0 HA PHE A 9 0.178 -5.793 4.304 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -1.379 -4.218 6.254 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.214 -5.677 5.758 1.00 0.00 H new ATOM 0 HD1 PHE A 9 0.907 -4.358 7.284 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -1.415 -7.857 6.372 1.00 0.00 H new ATOM 0 HE1 PHE A 9 2.384 -5.717 8.745 1.00 0.00 H new ATOM 0 HE2 PHE A 9 0.044 -9.216 7.848 1.00 0.00 H new ATOM 0 HZ PHE A 9 1.950 -8.146 9.026 1.00 0.00 H new ATOM 154 N GLN A 10 -2.281 -6.429 3.028 1.00 0.00 N ATOM 155 CA GLN A 10 -3.339 -6.566 2.012 1.00 0.00 C ATOM 156 C GLN A 10 -4.727 -6.046 2.413 1.00 0.00 C ATOM 157 O GLN A 10 -5.465 -5.524 1.579 1.00 0.00 O ATOM 158 CB GLN A 10 -3.421 -8.022 1.470 1.00 0.00 C ATOM 159 CG GLN A 10 -2.086 -8.517 0.873 1.00 0.00 C ATOM 160 CD GLN A 10 -1.658 -7.578 -0.251 1.00 0.00 C ATOM 161 OE1 GLN A 10 -2.270 -7.515 -1.312 1.00 0.00 O ATOM 162 NE2 GLN A 10 -0.608 -6.778 0.026 1.00 0.00 N ATOM 0 H GLN A 10 -2.032 -7.300 3.497 1.00 0.00 H new ATOM 0 HA GLN A 10 -3.022 -5.897 1.212 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -3.721 -8.689 2.278 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -4.197 -8.077 0.707 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -1.319 -8.551 1.646 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -2.199 -9.532 0.492 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -0.125 -6.862 0.921 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -0.297 -6.089 -0.659 1.00 0.00 H new ATOM 171 N HIS A 11 -5.077 -6.136 3.725 1.00 0.00 N ATOM 172 CA HIS A 11 -6.337 -5.679 4.308 1.00 0.00 C ATOM 173 C HIS A 11 -6.218 -4.315 4.995 1.00 0.00 C ATOM 174 O HIS A 11 -6.987 -4.007 5.907 1.00 0.00 O ATOM 175 CB HIS A 11 -6.920 -6.751 5.299 1.00 0.00 C ATOM 176 CG HIS A 11 -6.105 -7.073 6.567 1.00 0.00 C ATOM 177 ND1 HIS A 11 -6.211 -6.269 7.684 1.00 0.00 N ATOM 178 CD2 HIS A 11 -5.216 -8.059 6.925 1.00 0.00 C ATOM 179 CE1 HIS A 11 -5.408 -6.791 8.643 1.00 0.00 C ATOM 180 NE2 HIS A 11 -4.789 -7.878 8.232 1.00 0.00 N ATOM 0 H HIS A 11 -4.454 -6.547 4.420 1.00 0.00 H new ATOM 0 HA HIS A 11 -7.032 -5.552 3.478 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -7.909 -6.416 5.612 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -7.059 -7.679 4.745 1.00 0.00 H new ATOM 0 HD1 HIS A 11 -6.789 -5.433 7.772 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -4.895 -8.862 6.279 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -5.290 -6.365 9.629 1.00 0.00 H new ATOM 188 N LEU A 12 -5.221 -3.477 4.598 1.00 0.00 N ATOM 189 CA LEU A 12 -4.933 -2.189 5.236 1.00 0.00 C ATOM 190 C LEU A 12 -4.617 -1.120 4.185 1.00 0.00 C ATOM 191 O LEU A 12 -3.680 -0.330 4.312 1.00 0.00 O ATOM 192 CB LEU A 12 -3.754 -2.352 6.260 1.00 0.00 C ATOM 193 CG LEU A 12 -4.008 -1.937 7.721 1.00 0.00 C ATOM 194 CD1 LEU A 12 -4.528 -0.501 7.885 1.00 0.00 C ATOM 195 CD2 LEU A 12 -4.892 -2.967 8.432 1.00 0.00 C ATOM 0 H LEU A 12 -4.598 -3.690 3.819 1.00 0.00 H new ATOM 0 HA LEU A 12 -5.817 -1.858 5.781 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -3.451 -3.399 6.257 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -2.907 -1.774 5.890 1.00 0.00 H new ATOM 0 HG LEU A 12 -3.035 -1.928 8.211 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.681 -0.288 8.943 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -3.799 0.199 7.476 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -5.473 -0.393 7.353 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -5.059 -2.654 9.463 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -5.849 -3.042 7.916 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -4.398 -3.938 8.423 1.00 0.00 H new ATOM 207 N ASP A 13 -5.425 -1.056 3.092 1.00 0.00 N ATOM 208 CA ASP A 13 -5.269 -0.124 1.974 1.00 0.00 C ATOM 209 C ASP A 13 -5.850 1.278 2.213 1.00 0.00 C ATOM 210 O ASP A 13 -6.737 1.736 1.494 1.00 0.00 O ATOM 211 CB ASP A 13 -5.762 -0.745 0.610 1.00 0.00 C ATOM 212 CG ASP A 13 -7.257 -1.111 0.584 1.00 0.00 C ATOM 213 OD1 ASP A 13 -7.662 -1.943 1.439 1.00 0.00 O ATOM 214 OD2 ASP A 13 -7.989 -0.586 -0.294 1.00 0.00 O ATOM 0 H ASP A 13 -6.225 -1.678 2.975 1.00 0.00 H new ATOM 0 HA ASP A 13 -4.193 0.035 1.900 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -5.560 -0.036 -0.193 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -5.177 -1.640 0.399 1.00 0.00 H new ATOM 219 N ASP A 14 -5.315 2.041 3.212 1.00 0.00 N ATOM 220 CA ASP A 14 -5.714 3.433 3.468 1.00 0.00 C ATOM 221 C ASP A 14 -4.837 4.381 2.640 1.00 0.00 C ATOM 222 O ASP A 14 -4.217 5.326 3.133 1.00 0.00 O ATOM 223 CB ASP A 14 -5.632 3.762 4.983 1.00 0.00 C ATOM 224 CG ASP A 14 -6.662 2.915 5.721 1.00 0.00 C ATOM 225 OD1 ASP A 14 -7.865 3.279 5.619 1.00 0.00 O ATOM 226 OD2 ASP A 14 -6.266 1.918 6.379 1.00 0.00 O ATOM 0 H ASP A 14 -4.599 1.697 3.852 1.00 0.00 H new ATOM 0 HA ASP A 14 -6.752 3.568 3.164 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -4.631 3.555 5.361 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -5.823 4.822 5.151 1.00 0.00 H new ATOM 231 N CYS A 15 -4.757 4.092 1.320 1.00 0.00 N ATOM 232 CA CYS A 15 -3.908 4.708 0.331 1.00 0.00 C ATOM 233 C CYS A 15 -4.649 5.536 -0.685 1.00 0.00 C ATOM 234 O CYS A 15 -5.812 5.309 -1.014 1.00 0.00 O ATOM 235 CB CYS A 15 -3.018 3.673 -0.413 1.00 0.00 C ATOM 236 SG CYS A 15 -1.959 2.757 0.725 1.00 0.00 S ATOM 0 H CYS A 15 -5.339 3.362 0.910 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.277 5.382 0.911 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.652 2.976 -0.960 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.401 4.188 -1.149 1.00 0.00 H new ATOM 241 N CYS A 16 -3.912 6.534 -1.203 1.00 0.00 N ATOM 242 CA CYS A 16 -4.235 7.582 -2.170 1.00 0.00 C ATOM 243 C CYS A 16 -3.889 7.106 -3.579 1.00 0.00 C ATOM 244 O CYS A 16 -3.125 7.702 -4.331 1.00 0.00 O ATOM 245 CB CYS A 16 -3.467 8.854 -1.700 1.00 0.00 C ATOM 246 SG CYS A 16 -4.599 10.072 -0.946 1.00 0.00 S ATOM 0 H CYS A 16 -2.941 6.631 -0.906 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.297 7.822 -2.215 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.700 8.572 -0.979 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.955 9.307 -2.549 1.00 0.00 H new ATOM 251 N SER A 17 -4.482 5.933 -3.857 1.00 0.00 N ATOM 252 CA SER A 17 -4.324 5.036 -4.994 1.00 0.00 C ATOM 253 C SER A 17 -5.318 3.911 -4.808 1.00 0.00 C ATOM 254 O SER A 17 -6.109 3.621 -5.701 1.00 0.00 O ATOM 255 CB SER A 17 -2.881 4.477 -5.185 1.00 0.00 C ATOM 256 OG SER A 17 -2.264 3.918 -4.005 1.00 0.00 O ATOM 0 H SER A 17 -5.166 5.553 -3.203 1.00 0.00 H new ATOM 0 HA SER A 17 -4.511 5.604 -5.906 1.00 0.00 H new ATOM 0 HB2 SER A 17 -2.908 3.708 -5.957 1.00 0.00 H new ATOM 0 HB3 SER A 17 -2.246 5.281 -5.558 1.00 0.00 H new ATOM 0 HG SER A 17 -1.463 3.415 -4.262 1.00 0.00 H new ATOM 262 N ARG A 18 -5.312 3.323 -3.589 1.00 0.00 N ATOM 263 CA ARG A 18 -6.295 2.383 -3.052 1.00 0.00 C ATOM 264 C ARG A 18 -6.032 0.910 -3.340 1.00 0.00 C ATOM 265 O ARG A 18 -6.938 0.101 -3.538 1.00 0.00 O ATOM 266 CB ARG A 18 -7.792 2.778 -3.346 1.00 0.00 C ATOM 267 CG ARG A 18 -8.806 2.543 -2.200 1.00 0.00 C ATOM 268 CD ARG A 18 -8.882 3.708 -1.193 1.00 0.00 C ATOM 269 NE ARG A 18 -9.658 4.821 -1.857 1.00 0.00 N ATOM 270 CZ ARG A 18 -9.426 6.131 -1.748 1.00 0.00 C ATOM 271 NH1 ARG A 18 -8.369 6.643 -1.144 1.00 0.00 N ATOM 272 NH2 ARG A 18 -10.284 6.968 -2.311 1.00 0.00 N ATOM 0 H ARG A 18 -4.567 3.512 -2.919 1.00 0.00 H new ATOM 0 HA ARG A 18 -6.143 2.489 -1.978 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -7.820 3.834 -3.615 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -8.128 2.218 -4.219 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -9.795 2.380 -2.629 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -8.535 1.631 -1.668 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -9.374 3.391 -0.274 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -7.883 4.046 -0.919 1.00 0.00 H new ATOM 0 HE ARG A 18 -10.440 4.543 -2.450 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -7.672 6.027 -0.727 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -8.250 7.655 -1.095 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -11.096 6.606 -2.811 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -10.133 7.975 -2.244 1.00 0.00 H new ATOM 286 N LYS A 19 -4.738 0.526 -3.347 1.00 0.00 N ATOM 287 CA LYS A 19 -4.359 -0.870 -3.549 1.00 0.00 C ATOM 288 C LYS A 19 -2.942 -1.126 -3.072 1.00 0.00 C ATOM 289 O LYS A 19 -2.029 -0.380 -3.418 1.00 0.00 O ATOM 290 CB LYS A 19 -4.506 -1.313 -5.043 1.00 0.00 C ATOM 291 CG LYS A 19 -4.651 -2.834 -5.253 1.00 0.00 C ATOM 292 CD LYS A 19 -5.137 -3.235 -6.655 1.00 0.00 C ATOM 293 CE LYS A 19 -6.588 -2.815 -6.951 1.00 0.00 C ATOM 294 NZ LYS A 19 -7.022 -3.354 -8.256 1.00 0.00 N ATOM 0 H LYS A 19 -3.952 1.163 -3.216 1.00 0.00 H new ATOM 0 HA LYS A 19 -5.048 -1.468 -2.953 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -5.377 -0.816 -5.471 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -3.635 -0.965 -5.598 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -3.688 -3.308 -5.066 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -5.349 -3.226 -4.513 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -4.479 -2.787 -7.400 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -5.052 -4.316 -6.764 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -7.247 -3.179 -6.163 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -6.665 -1.728 -6.955 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -8.003 -3.063 -8.443 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -6.403 -2.987 -9.007 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -6.966 -4.392 -8.239 1.00 0.00 H new ATOM 308 N CYS A 20 -2.703 -2.211 -2.289 1.00 0.00 N ATOM 309 CA CYS A 20 -1.385 -2.664 -1.805 1.00 0.00 C ATOM 310 C CYS A 20 -0.806 -3.805 -2.664 1.00 0.00 C ATOM 311 O CYS A 20 -1.552 -4.599 -3.226 1.00 0.00 O ATOM 312 CB CYS A 20 -1.462 -3.130 -0.312 1.00 0.00 C ATOM 313 SG CYS A 20 -1.906 -1.754 0.800 1.00 0.00 S ATOM 0 H CYS A 20 -3.460 -2.815 -1.968 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.719 -1.805 -1.885 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.199 -3.927 -0.217 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.501 -3.546 -0.010 1.00 0.00 H new ATOM 318 N ASN A 21 0.553 -3.918 -2.775 1.00 0.00 N ATOM 319 CA ASN A 21 1.292 -4.946 -3.528 1.00 0.00 C ATOM 320 C ASN A 21 1.802 -6.074 -2.602 1.00 0.00 C ATOM 321 O ASN A 21 1.576 -6.020 -1.398 1.00 0.00 O ATOM 322 CB ASN A 21 2.411 -4.293 -4.437 1.00 0.00 C ATOM 323 CG ASN A 21 3.696 -3.791 -3.728 1.00 0.00 C ATOM 324 OD1 ASN A 21 4.130 -4.196 -2.653 1.00 0.00 O ATOM 325 ND2 ASN A 21 4.429 -2.857 -4.365 1.00 0.00 N ATOM 0 H ASN A 21 1.179 -3.257 -2.315 1.00 0.00 H new ATOM 0 HA ASN A 21 0.604 -5.436 -4.217 1.00 0.00 H new ATOM 0 HB2 ASN A 21 2.704 -5.025 -5.190 1.00 0.00 H new ATOM 0 HB3 ASN A 21 1.967 -3.451 -4.967 1.00 0.00 H new ATOM 0 HD21 ASN A 21 5.298 -2.521 -3.951 1.00 0.00 H new ATOM 0 HD22 ASN A 21 4.115 -2.486 -5.262 1.00 0.00 H new ATOM 332 N ARG A 22 2.548 -7.103 -3.120 1.00 0.00 N ATOM 333 CA ARG A 22 3.078 -8.260 -2.381 1.00 0.00 C ATOM 334 C ARG A 22 4.220 -8.017 -1.383 1.00 0.00 C ATOM 335 O ARG A 22 4.473 -8.818 -0.485 1.00 0.00 O ATOM 336 CB ARG A 22 3.419 -9.432 -3.373 1.00 0.00 C ATOM 337 CG ARG A 22 4.676 -9.426 -4.287 1.00 0.00 C ATOM 338 CD ARG A 22 5.933 -10.215 -3.833 1.00 0.00 C ATOM 339 NE ARG A 22 6.530 -9.690 -2.554 1.00 0.00 N ATOM 340 CZ ARG A 22 7.486 -10.355 -1.891 1.00 0.00 C ATOM 341 NH1 ARG A 22 8.158 -11.350 -2.443 1.00 0.00 N ATOM 342 NH2 ARG A 22 7.782 -10.059 -0.639 1.00 0.00 N ATOM 0 H ARG A 22 2.797 -7.133 -4.109 1.00 0.00 H new ATOM 0 HA ARG A 22 2.256 -8.533 -1.719 1.00 0.00 H new ATOM 0 HB2 ARG A 22 3.477 -10.339 -2.772 1.00 0.00 H new ATOM 0 HB3 ARG A 22 2.557 -9.541 -4.032 1.00 0.00 H new ATOM 0 HG2 ARG A 22 4.378 -9.813 -5.261 1.00 0.00 H new ATOM 0 HG3 ARG A 22 4.973 -8.387 -4.433 1.00 0.00 H new ATOM 0 HD2 ARG A 22 5.668 -11.264 -3.699 1.00 0.00 H new ATOM 0 HD3 ARG A 22 6.685 -10.174 -4.621 1.00 0.00 H new ATOM 0 HE ARG A 22 6.197 -8.801 -2.181 1.00 0.00 H new ATOM 0 HH11 ARG A 22 7.955 -11.633 -3.402 1.00 0.00 H new ATOM 0 HH12 ARG A 22 8.880 -11.835 -1.910 1.00 0.00 H new ATOM 0 HH21 ARG A 22 7.280 -9.312 -0.159 1.00 0.00 H new ATOM 0 HH22 ARG A 22 8.513 -10.577 -0.152 1.00 0.00 H new ATOM 356 N PHE A 23 4.970 -6.887 -1.524 1.00 0.00 N ATOM 357 CA PHE A 23 6.094 -6.413 -0.705 1.00 0.00 C ATOM 358 C PHE A 23 5.589 -5.669 0.535 1.00 0.00 C ATOM 359 O PHE A 23 6.331 -5.329 1.454 1.00 0.00 O ATOM 360 CB PHE A 23 7.008 -5.443 -1.534 1.00 0.00 C ATOM 361 CG PHE A 23 7.562 -6.135 -2.751 1.00 0.00 C ATOM 362 CD1 PHE A 23 8.653 -7.013 -2.630 1.00 0.00 C ATOM 363 CD2 PHE A 23 7.013 -5.916 -4.031 1.00 0.00 C ATOM 364 CE1 PHE A 23 9.171 -7.674 -3.754 1.00 0.00 C ATOM 365 CE2 PHE A 23 7.527 -6.572 -5.161 1.00 0.00 C ATOM 366 CZ PHE A 23 8.604 -7.458 -5.017 1.00 0.00 C ATOM 0 H PHE A 23 4.776 -6.236 -2.285 1.00 0.00 H new ATOM 0 HA PHE A 23 6.667 -7.287 -0.396 1.00 0.00 H new ATOM 0 HB2 PHE A 23 6.434 -4.568 -1.838 1.00 0.00 H new ATOM 0 HB3 PHE A 23 7.827 -5.086 -0.909 1.00 0.00 H new ATOM 0 HD1 PHE A 23 9.098 -7.181 -1.660 1.00 0.00 H new ATOM 0 HD2 PHE A 23 6.184 -5.233 -4.144 1.00 0.00 H new ATOM 0 HE1 PHE A 23 10.007 -8.349 -3.646 1.00 0.00 H new ATOM 0 HE2 PHE A 23 7.095 -6.395 -6.135 1.00 0.00 H new ATOM 0 HZ PHE A 23 8.997 -7.974 -5.880 1.00 0.00 H new ATOM 376 N ASN A 24 4.250 -5.420 0.530 1.00 0.00 N ATOM 377 CA ASN A 24 3.396 -4.788 1.525 1.00 0.00 C ATOM 378 C ASN A 24 3.518 -3.277 1.499 1.00 0.00 C ATOM 379 O ASN A 24 3.550 -2.569 2.500 1.00 0.00 O ATOM 380 CB ASN A 24 3.458 -5.494 2.907 1.00 0.00 C ATOM 381 CG ASN A 24 2.986 -6.933 2.651 1.00 0.00 C ATOM 382 OD1 ASN A 24 1.782 -7.053 2.447 1.00 0.00 O ATOM 383 ND2 ASN A 24 3.815 -7.998 2.565 1.00 0.00 N ATOM 0 H ASN A 24 3.695 -5.699 -0.279 1.00 0.00 H new ATOM 0 HA ASN A 24 2.354 -4.947 1.246 1.00 0.00 H new ATOM 0 HB2 ASN A 24 4.470 -5.479 3.311 1.00 0.00 H new ATOM 0 HB3 ASN A 24 2.817 -4.994 3.633 1.00 0.00 H new ATOM 0 HD21 ASN A 24 3.442 -8.917 2.328 1.00 0.00 H new ATOM 0 HD22 ASN A 24 4.814 -7.882 2.737 1.00 0.00 H new ATOM 390 N LYS A 25 3.583 -2.780 0.247 1.00 0.00 N ATOM 391 CA LYS A 25 3.730 -1.401 -0.136 1.00 0.00 C ATOM 392 C LYS A 25 2.572 -1.047 -1.041 1.00 0.00 C ATOM 393 O LYS A 25 2.043 -1.903 -1.753 1.00 0.00 O ATOM 394 CB LYS A 25 5.095 -1.289 -0.864 1.00 0.00 C ATOM 395 CG LYS A 25 5.702 0.075 -1.049 1.00 0.00 C ATOM 396 CD LYS A 25 7.245 0.032 -1.086 1.00 0.00 C ATOM 397 CE LYS A 25 7.860 -0.810 -2.219 1.00 0.00 C ATOM 398 NZ LYS A 25 9.323 -0.910 -2.050 1.00 0.00 N ATOM 0 H LYS A 25 3.528 -3.394 -0.566 1.00 0.00 H new ATOM 0 HA LYS A 25 3.717 -0.713 0.710 1.00 0.00 H new ATOM 0 HB2 LYS A 25 5.813 -1.900 -0.317 1.00 0.00 H new ATOM 0 HB3 LYS A 25 4.982 -1.738 -1.851 1.00 0.00 H new ATOM 0 HG2 LYS A 25 5.331 0.512 -1.976 1.00 0.00 H new ATOM 0 HG3 LYS A 25 5.379 0.727 -0.237 1.00 0.00 H new ATOM 0 HD2 LYS A 25 7.617 1.053 -1.173 1.00 0.00 H new ATOM 0 HD3 LYS A 25 7.603 -0.357 -0.133 1.00 0.00 H new ATOM 0 HE2 LYS A 25 7.419 -1.807 -2.221 1.00 0.00 H new ATOM 0 HE3 LYS A 25 7.629 -0.358 -3.183 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 9.723 -1.481 -2.822 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 9.741 0.042 -2.071 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 9.537 -1.362 -1.138 1.00 0.00 H new ATOM 412 N CYS A 26 2.134 0.236 -1.042 1.00 0.00 N ATOM 413 CA CYS A 26 1.042 0.748 -1.863 1.00 0.00 C ATOM 414 C CYS A 26 1.383 1.074 -3.312 1.00 0.00 C ATOM 415 O CYS A 26 2.448 1.601 -3.637 1.00 0.00 O ATOM 416 CB CYS A 26 0.329 1.934 -1.151 1.00 0.00 C ATOM 417 SG CYS A 26 -1.282 1.353 -0.534 1.00 0.00 S ATOM 0 H CYS A 26 2.552 0.953 -0.449 1.00 0.00 H new ATOM 0 HA CYS A 26 0.352 -0.091 -1.956 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.939 2.303 -0.327 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.192 2.765 -1.843 1.00 0.00 H new ATOM 422 N VAL A 27 0.430 0.729 -4.217 1.00 0.00 N ATOM 423 CA VAL A 27 0.485 0.923 -5.661 1.00 0.00 C ATOM 424 C VAL A 27 0.493 2.441 -6.052 1.00 0.00 C ATOM 425 O VAL A 27 -0.089 3.308 -5.393 1.00 0.00 O ATOM 426 CB VAL A 27 -0.698 0.199 -6.306 1.00 0.00 C ATOM 427 CG1 VAL A 27 -0.922 0.553 -7.797 1.00 0.00 C ATOM 428 CG2 VAL A 27 -0.477 -1.323 -6.131 1.00 0.00 C ATOM 0 H VAL A 27 -0.440 0.284 -3.925 1.00 0.00 H new ATOM 0 HA VAL A 27 1.420 0.503 -6.031 1.00 0.00 H new ATOM 0 HB VAL A 27 -1.606 0.530 -5.802 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -1.779 -0.002 -8.178 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -1.111 1.622 -7.893 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -0.034 0.289 -8.371 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -1.308 -1.866 -6.583 1.00 0.00 H new ATOM 0 HG22 VAL A 27 0.454 -1.614 -6.618 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -0.422 -1.563 -5.069 1.00 0.00 H new