USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 216 hydrogens (9 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= 0.708 K(o=1.3,f=0.75) USER MOD Set 1.2: A 24 ASN : amide:sc= 0.642 K(o=1.3,f=0.75) USER MOD Single : A 1 CYS N :NH3+ -113:sc= 0.0706 (180deg=0) USER MOD Single : A 4 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= -0.335 K(o=-0.33,f=-1.1) USER MOD Single : A 6 GLN :FLIP amide:sc= 0 F(o=-2!,f=0) USER MOD Single : A 7 LYS NZ :NH3+ -171:sc=-0.00716 (180deg=-0.115) USER MOD Single : A 11 HIS : no HD1:sc= -0.728 X(o=-0.73,f=-0.36) USER MOD Single : A 17 SER OG : rot -173:sc= 1.25 USER MOD Single : A 19 LYS NZ :NH3+ -178:sc= -0.0308 (180deg=-0.035) USER MOD Single : A 21 ASN : amide:sc= -0.588! C(o=-0.59!,f=-4.6!) USER MOD Single : A 25 LYS NZ :NH3+ -138:sc= 0 (180deg=-0.403) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -4.649 7.543 4.240 1.00 0.00 N ATOM 2 CA CYS A 1 -3.857 7.534 2.959 1.00 0.00 C ATOM 3 C CYS A 1 -2.372 7.379 3.214 1.00 0.00 C ATOM 4 O CYS A 1 -1.895 7.566 4.333 1.00 0.00 O ATOM 5 CB CYS A 1 -4.129 8.829 2.109 1.00 0.00 C ATOM 6 SG CYS A 1 -5.502 8.591 0.938 1.00 0.00 S ATOM 0 H1 CYS A 1 -5.241 6.689 4.288 1.00 0.00 H new ATOM 0 H2 CYS A 1 -3.998 7.559 5.051 1.00 0.00 H new ATOM 0 H3 CYS A 1 -5.256 8.387 4.267 1.00 0.00 H new ATOM 0 HA CYS A 1 -4.193 6.668 2.389 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -4.360 9.660 2.776 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -3.227 9.101 1.561 1.00 0.00 H new ATOM 13 N ARG A 2 -1.636 7.049 2.119 1.00 0.00 N ATOM 14 CA ARG A 2 -0.204 6.841 2.036 1.00 0.00 C ATOM 15 C ARG A 2 0.123 7.273 0.629 1.00 0.00 C ATOM 16 O ARG A 2 -0.782 7.398 -0.194 1.00 0.00 O ATOM 17 CB ARG A 2 0.206 5.343 2.102 1.00 0.00 C ATOM 18 CG ARG A 2 0.171 4.675 3.463 1.00 0.00 C ATOM 19 CD ARG A 2 1.245 5.072 4.464 1.00 0.00 C ATOM 20 NE ARG A 2 1.136 4.103 5.608 1.00 0.00 N ATOM 21 CZ ARG A 2 0.539 4.339 6.793 1.00 0.00 C ATOM 22 NH1 ARG A 2 -0.167 5.434 7.073 1.00 0.00 N ATOM 23 NH2 ARG A 2 0.614 3.444 7.771 1.00 0.00 N ATOM 0 H ARG A 2 -2.084 6.916 1.212 1.00 0.00 H new ATOM 0 HA ARG A 2 0.293 7.364 2.853 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -0.449 4.784 1.434 1.00 0.00 H new ATOM 0 HB3 ARG A 2 1.218 5.252 1.707 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -0.801 4.878 3.913 1.00 0.00 H new ATOM 0 HG3 ARG A 2 0.233 3.597 3.311 1.00 0.00 H new ATOM 0 HD2 ARG A 2 2.235 5.027 4.010 1.00 0.00 H new ATOM 0 HD3 ARG A 2 1.097 6.096 4.807 1.00 0.00 H new ATOM 0 HE ARG A 2 1.552 3.181 5.475 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -0.283 6.161 6.367 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -0.592 5.545 7.994 1.00 0.00 H new ATOM 0 HH21 ARG A 2 1.125 2.573 7.627 1.00 0.00 H new ATOM 0 HH22 ARG A 2 0.160 3.627 8.666 1.00 0.00 H new ATOM 37 N ILE A 3 1.425 7.446 0.318 1.00 0.00 N ATOM 38 CA ILE A 3 1.927 7.795 -1.015 1.00 0.00 C ATOM 39 C ILE A 3 2.471 6.517 -1.666 1.00 0.00 C ATOM 40 O ILE A 3 2.767 5.577 -0.922 1.00 0.00 O ATOM 41 CB ILE A 3 2.939 8.948 -0.993 1.00 0.00 C ATOM 42 CG1 ILE A 3 4.159 8.699 -0.074 1.00 0.00 C ATOM 43 CG2 ILE A 3 2.150 10.219 -0.610 1.00 0.00 C ATOM 44 CD1 ILE A 3 5.219 9.800 -0.164 1.00 0.00 C ATOM 0 H ILE A 3 2.169 7.343 1.008 1.00 0.00 H new ATOM 0 HA ILE A 3 1.109 8.184 -1.622 1.00 0.00 H new ATOM 0 HB ILE A 3 3.394 9.054 -1.978 1.00 0.00 H new ATOM 0 HG12 ILE A 3 3.817 8.617 0.958 1.00 0.00 H new ATOM 0 HG13 ILE A 3 4.614 7.744 -0.336 1.00 0.00 H new ATOM 0 HG21 ILE A 3 2.827 11.073 -0.580 1.00 0.00 H new ATOM 0 HG22 ILE A 3 1.370 10.400 -1.350 1.00 0.00 H new ATOM 0 HG23 ILE A 3 1.695 10.083 0.371 1.00 0.00 H new ATOM 0 HD11 ILE A 3 6.047 9.564 0.505 1.00 0.00 H new ATOM 0 HD12 ILE A 3 5.588 9.867 -1.188 1.00 0.00 H new ATOM 0 HD13 ILE A 3 4.779 10.754 0.127 1.00 0.00 H new HETATM 56 N HYP A 4 2.641 6.360 -3.004 1.00 0.00 N HETATM 57 CA HYP A 4 2.994 5.087 -3.663 1.00 0.00 C HETATM 58 C HYP A 4 4.417 4.634 -3.296 1.00 0.00 C HETATM 59 O HYP A 4 5.328 5.448 -3.413 1.00 0.00 O HETATM 60 CB HYP A 4 2.768 5.375 -5.175 1.00 0.00 C HETATM 61 CG HYP A 4 1.883 6.635 -5.243 1.00 0.00 C HETATM 62 CD HYP A 4 2.304 7.394 -3.988 1.00 0.00 C HETATM 63 OD1 HYP A 4 0.500 6.303 -5.149 1.00 0.00 O HETATM 0 HD23 HYP A 4 1.499 8.033 -3.626 1.00 0.00 H new HETATM 0 HD22 HYP A 4 3.159 8.040 -4.188 1.00 0.00 H new HETATM 0 HG HYP A 4 2.003 7.188 -6.175 1.00 0.00 H new HETATM 0 HD1 HYP A 4 -0.037 7.122 -5.193 1.00 0.00 H new HETATM 0 HB3 HYP A 4 3.717 5.537 -5.687 1.00 0.00 H new HETATM 0 HB2 HYP A 4 2.282 4.531 -5.664 1.00 0.00 H new HETATM 0 HA HYP A 4 2.386 4.241 -3.341 1.00 0.00 H new ATOM 71 N ASN A 5 4.589 3.386 -2.771 1.00 0.00 N ATOM 72 CA ASN A 5 5.838 2.837 -2.215 1.00 0.00 C ATOM 73 C ASN A 5 6.026 3.083 -0.714 1.00 0.00 C ATOM 74 O ASN A 5 7.030 2.649 -0.151 1.00 0.00 O ATOM 75 CB ASN A 5 7.137 3.160 -3.048 1.00 0.00 C ATOM 76 CG ASN A 5 8.072 1.978 -3.193 1.00 0.00 C ATOM 77 OD1 ASN A 5 7.988 1.290 -4.203 1.00 0.00 O ATOM 78 ND2 ASN A 5 8.948 1.696 -2.209 1.00 0.00 N ATOM 0 H ASN A 5 3.821 2.716 -2.727 1.00 0.00 H new ATOM 0 HA ASN A 5 5.694 1.762 -2.322 1.00 0.00 H new ATOM 0 HB2 ASN A 5 6.846 3.507 -4.040 1.00 0.00 H new ATOM 0 HB3 ASN A 5 7.672 3.979 -2.568 1.00 0.00 H new ATOM 0 HD21 ASN A 5 9.566 0.889 -2.293 1.00 0.00 H new ATOM 0 HD22 ASN A 5 8.993 2.289 -1.381 1.00 0.00 H new ATOM 85 N GLN A 6 5.031 3.722 -0.033 1.00 0.00 N ATOM 86 CA GLN A 6 4.933 3.909 1.411 1.00 0.00 C ATOM 87 C GLN A 6 4.003 2.805 1.939 1.00 0.00 C ATOM 88 O GLN A 6 3.096 2.326 1.252 1.00 0.00 O ATOM 89 CB GLN A 6 4.534 5.352 1.841 1.00 0.00 C ATOM 90 CG GLN A 6 5.436 5.941 2.970 1.00 0.00 C ATOM 91 CD GLN A 6 4.871 7.258 3.527 1.00 0.00 C ATOM 92 OE1 GLN A 6 3.694 7.299 4.190 1.00 0.00 O flip ATOM 93 NE2 GLN A 6 5.489 8.305 3.398 1.00 0.00 N flip ATOM 0 H GLN A 6 4.239 4.138 -0.523 1.00 0.00 H new ATOM 0 HA GLN A 6 5.917 3.810 1.869 1.00 0.00 H new ATOM 0 HB2 GLN A 6 4.581 6.007 0.971 1.00 0.00 H new ATOM 0 HB3 GLN A 6 3.498 5.347 2.181 1.00 0.00 H new ATOM 0 HG2 GLN A 6 5.527 5.215 3.778 1.00 0.00 H new ATOM 0 HG3 GLN A 6 6.440 6.112 2.581 1.00 0.00 H new ATOM 0 HE21 GLN A 6 6.381 8.313 2.904 1.00 0.00 H new ATOM 0 HE22 GLN A 6 5.113 9.170 3.785 1.00 0.00 H new ATOM 102 N LYS A 7 4.380 2.279 3.124 1.00 0.00 N ATOM 103 CA LYS A 7 3.983 0.999 3.687 1.00 0.00 C ATOM 104 C LYS A 7 2.570 0.787 4.226 1.00 0.00 C ATOM 105 O LYS A 7 2.067 1.574 5.026 1.00 0.00 O ATOM 106 CB LYS A 7 5.063 0.597 4.739 1.00 0.00 C ATOM 107 CG LYS A 7 6.517 0.848 4.282 1.00 0.00 C ATOM 108 CD LYS A 7 6.914 0.366 2.860 1.00 0.00 C ATOM 109 CE LYS A 7 8.421 0.496 2.601 1.00 0.00 C ATOM 110 NZ LYS A 7 8.865 1.901 2.774 1.00 0.00 N ATOM 0 H LYS A 7 5.013 2.783 3.744 1.00 0.00 H new ATOM 0 HA LYS A 7 3.929 0.342 2.819 1.00 0.00 H new ATOM 0 HB2 LYS A 7 4.882 1.153 5.659 1.00 0.00 H new ATOM 0 HB3 LYS A 7 4.946 -0.460 4.977 1.00 0.00 H new ATOM 0 HG2 LYS A 7 6.708 1.920 4.340 1.00 0.00 H new ATOM 0 HG3 LYS A 7 7.183 0.367 4.999 1.00 0.00 H new ATOM 0 HD2 LYS A 7 6.614 -0.674 2.735 1.00 0.00 H new ATOM 0 HD3 LYS A 7 6.368 0.947 2.116 1.00 0.00 H new ATOM 0 HE2 LYS A 7 8.970 -0.151 3.286 1.00 0.00 H new ATOM 0 HE3 LYS A 7 8.652 0.159 1.590 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 9.848 1.997 2.448 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 8.253 2.530 2.216 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 8.806 2.162 3.779 1.00 0.00 H new ATOM 124 N CYS A 8 1.935 -0.324 3.772 1.00 0.00 N ATOM 125 CA CYS A 8 0.618 -0.836 4.123 1.00 0.00 C ATOM 126 C CYS A 8 0.687 -2.319 4.416 1.00 0.00 C ATOM 127 O CYS A 8 1.664 -3.030 4.199 1.00 0.00 O ATOM 128 CB CYS A 8 -0.443 -0.602 2.990 1.00 0.00 C ATOM 129 SG CYS A 8 0.194 -0.983 1.322 1.00 0.00 S ATOM 0 H CYS A 8 2.389 -0.929 3.088 1.00 0.00 H new ATOM 0 HA CYS A 8 0.302 -0.284 5.008 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.319 -1.220 3.188 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.773 0.437 3.018 1.00 0.00 H new ATOM 134 N PHE A 9 -0.473 -2.760 4.904 1.00 0.00 N ATOM 135 CA PHE A 9 -0.951 -4.042 5.310 1.00 0.00 C ATOM 136 C PHE A 9 -1.930 -4.425 4.206 1.00 0.00 C ATOM 137 O PHE A 9 -2.754 -3.609 3.795 1.00 0.00 O ATOM 138 CB PHE A 9 -1.660 -3.792 6.674 1.00 0.00 C ATOM 139 CG PHE A 9 -0.644 -3.440 7.736 1.00 0.00 C ATOM 140 CD1 PHE A 9 0.395 -4.325 8.081 1.00 0.00 C ATOM 141 CD2 PHE A 9 -0.694 -2.186 8.378 1.00 0.00 C ATOM 142 CE1 PHE A 9 1.376 -3.958 9.014 1.00 0.00 C ATOM 143 CE2 PHE A 9 0.283 -1.811 9.317 1.00 0.00 C ATOM 144 CZ PHE A 9 1.324 -2.697 9.626 1.00 0.00 C ATOM 0 H PHE A 9 -1.219 -2.078 5.038 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.208 -4.829 5.439 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -2.385 -2.984 6.572 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.214 -4.682 6.972 1.00 0.00 H new ATOM 0 HD1 PHE A 9 0.437 -5.301 7.620 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -1.496 -1.502 8.145 1.00 0.00 H new ATOM 0 HE1 PHE A 9 2.171 -4.646 9.261 1.00 0.00 H new ATOM 0 HE2 PHE A 9 0.232 -0.845 9.798 1.00 0.00 H new ATOM 0 HZ PHE A 9 2.086 -2.409 10.335 1.00 0.00 H new ATOM 154 N GLN A 10 -1.819 -5.673 3.665 1.00 0.00 N ATOM 155 CA GLN A 10 -2.563 -6.188 2.498 1.00 0.00 C ATOM 156 C GLN A 10 -4.101 -6.149 2.530 1.00 0.00 C ATOM 157 O GLN A 10 -4.772 -5.931 1.525 1.00 0.00 O ATOM 158 CB GLN A 10 -2.105 -7.642 2.114 1.00 0.00 C ATOM 159 CG GLN A 10 -0.569 -7.889 1.988 1.00 0.00 C ATOM 160 CD GLN A 10 0.160 -7.000 1.022 1.00 0.00 C ATOM 161 OE1 GLN A 10 1.360 -6.778 1.156 1.00 0.00 O ATOM 162 NE2 GLN A 10 -0.500 -6.515 -0.040 1.00 0.00 N ATOM 0 H GLN A 10 -1.181 -6.368 4.053 1.00 0.00 H new ATOM 0 HA GLN A 10 -2.290 -5.453 1.741 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -2.499 -8.330 2.862 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -2.570 -7.904 1.163 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -0.119 -7.769 2.973 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -0.410 -8.925 1.689 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -1.497 -6.701 -0.149 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -0.005 -5.960 -0.738 1.00 0.00 H new ATOM 171 N HIS A 11 -4.670 -6.352 3.734 1.00 0.00 N ATOM 172 CA HIS A 11 -6.080 -6.404 4.097 1.00 0.00 C ATOM 173 C HIS A 11 -6.476 -5.124 4.831 1.00 0.00 C ATOM 174 O HIS A 11 -7.006 -5.155 5.939 1.00 0.00 O ATOM 175 CB HIS A 11 -6.315 -7.669 4.990 1.00 0.00 C ATOM 176 CG HIS A 11 -5.067 -7.999 5.773 1.00 0.00 C ATOM 177 ND1 HIS A 11 -4.140 -8.938 5.362 1.00 0.00 N ATOM 178 CD2 HIS A 11 -4.435 -7.246 6.717 1.00 0.00 C ATOM 179 CE1 HIS A 11 -2.999 -8.697 6.053 1.00 0.00 C ATOM 180 NE2 HIS A 11 -3.128 -7.672 6.870 1.00 0.00 N ATOM 0 H HIS A 11 -4.082 -6.498 4.555 1.00 0.00 H new ATOM 0 HA HIS A 11 -6.702 -6.477 3.205 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -7.145 -7.490 5.674 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -6.595 -8.517 4.365 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -4.889 -6.434 7.266 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -2.093 -9.276 5.946 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -2.416 -7.277 7.484 1.00 0.00 H new ATOM 188 N LEU A 12 -6.204 -3.961 4.196 1.00 0.00 N ATOM 189 CA LEU A 12 -6.501 -2.629 4.696 1.00 0.00 C ATOM 190 C LEU A 12 -6.465 -1.763 3.448 1.00 0.00 C ATOM 191 O LEU A 12 -5.592 -1.993 2.614 1.00 0.00 O ATOM 192 CB LEU A 12 -5.406 -2.135 5.711 1.00 0.00 C ATOM 193 CG LEU A 12 -5.774 -0.908 6.588 1.00 0.00 C ATOM 194 CD1 LEU A 12 -6.852 -1.268 7.614 1.00 0.00 C ATOM 195 CD2 LEU A 12 -4.558 -0.379 7.357 1.00 0.00 C ATOM 0 H LEU A 12 -5.752 -3.941 3.282 1.00 0.00 H new ATOM 0 HA LEU A 12 -7.451 -2.596 5.230 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -5.156 -2.964 6.373 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -4.504 -1.893 5.148 1.00 0.00 H new ATOM 0 HG LEU A 12 -6.141 -0.142 5.905 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -7.090 -0.390 8.215 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -7.749 -1.607 7.096 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -6.485 -2.063 8.263 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -4.854 0.480 7.960 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -4.170 -1.163 8.008 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -3.784 -0.077 6.651 1.00 0.00 H new ATOM 207 N ASP A 13 -7.360 -0.754 3.244 1.00 0.00 N ATOM 208 CA ASP A 13 -7.339 0.089 2.039 1.00 0.00 C ATOM 209 C ASP A 13 -6.708 1.477 2.238 1.00 0.00 C ATOM 210 O ASP A 13 -7.020 2.439 1.533 1.00 0.00 O ATOM 211 CB ASP A 13 -8.732 0.143 1.320 1.00 0.00 C ATOM 212 CG ASP A 13 -9.844 0.839 2.118 1.00 0.00 C ATOM 213 OD1 ASP A 13 -10.177 0.325 3.219 1.00 0.00 O ATOM 214 OD2 ASP A 13 -10.356 1.888 1.650 1.00 0.00 O ATOM 0 H ASP A 13 -8.099 -0.515 3.905 1.00 0.00 H new ATOM 0 HA ASP A 13 -6.655 -0.417 1.357 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -8.613 0.657 0.366 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -9.049 -0.876 1.096 1.00 0.00 H new ATOM 219 N ASP A 14 -5.755 1.651 3.199 1.00 0.00 N ATOM 220 CA ASP A 14 -5.070 2.932 3.467 1.00 0.00 C ATOM 221 C ASP A 14 -3.882 3.234 2.549 1.00 0.00 C ATOM 222 O ASP A 14 -2.763 3.493 2.982 1.00 0.00 O ATOM 223 CB ASP A 14 -4.668 3.142 4.964 1.00 0.00 C ATOM 224 CG ASP A 14 -5.890 3.528 5.779 1.00 0.00 C ATOM 225 OD1 ASP A 14 -6.331 4.699 5.613 1.00 0.00 O ATOM 226 OD2 ASP A 14 -6.400 2.677 6.553 1.00 0.00 O ATOM 0 H ASP A 14 -5.445 0.895 3.809 1.00 0.00 H new ATOM 0 HA ASP A 14 -5.844 3.661 3.227 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -4.228 2.228 5.363 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -3.909 3.921 5.040 1.00 0.00 H new ATOM 231 N CYS A 15 -4.206 3.301 1.245 1.00 0.00 N ATOM 232 CA CYS A 15 -3.359 3.691 0.140 1.00 0.00 C ATOM 233 C CYS A 15 -4.155 4.726 -0.609 1.00 0.00 C ATOM 234 O CYS A 15 -5.357 4.560 -0.796 1.00 0.00 O ATOM 235 CB CYS A 15 -3.068 2.487 -0.784 1.00 0.00 C ATOM 236 SG CYS A 15 -1.966 1.308 0.024 1.00 0.00 S ATOM 0 H CYS A 15 -5.146 3.062 0.928 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.396 4.067 0.485 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.003 1.994 -1.051 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.616 2.836 -1.712 1.00 0.00 H new ATOM 241 N CYS A 16 -3.531 5.846 -1.081 1.00 0.00 N ATOM 242 CA CYS A 16 -4.265 6.930 -1.765 1.00 0.00 C ATOM 243 C CYS A 16 -4.579 6.664 -3.238 1.00 0.00 C ATOM 244 O CYS A 16 -5.293 7.426 -3.885 1.00 0.00 O ATOM 245 CB CYS A 16 -3.659 8.348 -1.502 1.00 0.00 C ATOM 246 SG CYS A 16 -4.853 9.521 -0.763 1.00 0.00 S ATOM 0 H CYS A 16 -2.528 6.011 -0.996 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.244 6.932 -1.286 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.799 8.251 -0.840 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.292 8.759 -2.443 1.00 0.00 H new ATOM 251 N SER A 17 -4.087 5.508 -3.752 1.00 0.00 N ATOM 252 CA SER A 17 -4.353 4.897 -5.035 1.00 0.00 C ATOM 253 C SER A 17 -5.469 3.859 -4.906 1.00 0.00 C ATOM 254 O SER A 17 -5.955 3.325 -5.900 1.00 0.00 O ATOM 255 CB SER A 17 -3.066 4.181 -5.515 1.00 0.00 C ATOM 256 OG SER A 17 -2.440 3.413 -4.464 1.00 0.00 O ATOM 0 H SER A 17 -3.434 4.943 -3.209 1.00 0.00 H new ATOM 0 HA SER A 17 -4.659 5.666 -5.744 1.00 0.00 H new ATOM 0 HB2 SER A 17 -3.309 3.521 -6.348 1.00 0.00 H new ATOM 0 HB3 SER A 17 -2.360 4.921 -5.891 1.00 0.00 H new ATOM 0 HG SER A 17 -1.574 3.076 -4.776 1.00 0.00 H new ATOM 262 N ARG A 18 -5.873 3.570 -3.637 1.00 0.00 N ATOM 263 CA ARG A 18 -6.893 2.640 -3.189 1.00 0.00 C ATOM 264 C ARG A 18 -6.377 1.226 -2.893 1.00 0.00 C ATOM 265 O ARG A 18 -7.143 0.396 -2.411 1.00 0.00 O ATOM 266 CB ARG A 18 -8.168 2.655 -4.091 1.00 0.00 C ATOM 267 CG ARG A 18 -9.511 2.231 -3.461 1.00 0.00 C ATOM 268 CD ARG A 18 -10.693 2.696 -4.314 1.00 0.00 C ATOM 269 NE ARG A 18 -11.938 2.242 -3.622 1.00 0.00 N ATOM 270 CZ ARG A 18 -13.122 2.842 -3.725 1.00 0.00 C ATOM 271 NH1 ARG A 18 -13.367 3.770 -4.638 1.00 0.00 N ATOM 272 NH2 ARG A 18 -14.062 2.490 -2.863 1.00 0.00 N ATOM 0 H ARG A 18 -5.437 4.039 -2.843 1.00 0.00 H new ATOM 0 HA ARG A 18 -7.206 3.021 -2.217 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -8.288 3.665 -4.482 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -7.980 2.003 -4.944 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -9.540 1.147 -3.355 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -9.595 2.651 -2.459 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -10.686 3.780 -4.423 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -10.634 2.274 -5.317 1.00 0.00 H new ATOM 0 HE ARG A 18 -11.876 1.414 -3.029 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -12.636 4.047 -5.293 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -14.287 4.208 -4.686 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -13.865 1.783 -2.154 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -14.983 2.925 -2.907 1.00 0.00 H new ATOM 286 N LYS A 19 -5.082 0.874 -3.140 1.00 0.00 N ATOM 287 CA LYS A 19 -4.645 -0.505 -2.950 1.00 0.00 C ATOM 288 C LYS A 19 -3.148 -0.652 -2.746 1.00 0.00 C ATOM 289 O LYS A 19 -2.323 0.158 -3.179 1.00 0.00 O ATOM 290 CB LYS A 19 -5.126 -1.451 -4.105 1.00 0.00 C ATOM 291 CG LYS A 19 -4.696 -1.089 -5.543 1.00 0.00 C ATOM 292 CD LYS A 19 -5.202 -2.055 -6.629 1.00 0.00 C ATOM 293 CE LYS A 19 -4.713 -3.509 -6.514 1.00 0.00 C ATOM 294 NZ LYS A 19 -3.236 -3.590 -6.593 1.00 0.00 N ATOM 0 H LYS A 19 -4.357 1.517 -3.460 1.00 0.00 H new ATOM 0 HA LYS A 19 -5.126 -0.816 -2.023 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -4.766 -2.457 -3.889 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -6.215 -1.489 -4.078 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -5.055 -0.086 -5.773 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -3.607 -1.056 -5.584 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -6.292 -2.056 -6.609 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -4.902 -1.667 -7.602 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -5.052 -3.935 -5.570 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -5.155 -4.107 -7.311 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -2.940 -4.586 -6.546 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -2.913 -3.174 -7.490 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -2.817 -3.067 -5.798 1.00 0.00 H new ATOM 308 N CYS A 20 -2.777 -1.764 -2.062 1.00 0.00 N ATOM 309 CA CYS A 20 -1.450 -2.215 -1.684 1.00 0.00 C ATOM 310 C CYS A 20 -0.932 -3.248 -2.700 1.00 0.00 C ATOM 311 O CYS A 20 -1.725 -3.893 -3.386 1.00 0.00 O ATOM 312 CB CYS A 20 -1.621 -2.817 -0.243 1.00 0.00 C ATOM 313 SG CYS A 20 -0.153 -2.925 0.831 1.00 0.00 S ATOM 0 H CYS A 20 -3.486 -2.421 -1.737 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.711 -1.414 -1.680 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.371 -2.222 0.278 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.029 -3.822 -0.349 1.00 0.00 H new ATOM 318 N ASN A 21 0.411 -3.451 -2.795 1.00 0.00 N ATOM 319 CA ASN A 21 1.039 -4.497 -3.607 1.00 0.00 C ATOM 320 C ASN A 21 1.740 -5.492 -2.685 1.00 0.00 C ATOM 321 O ASN A 21 1.834 -5.263 -1.480 1.00 0.00 O ATOM 322 CB ASN A 21 1.902 -3.990 -4.810 1.00 0.00 C ATOM 323 CG ASN A 21 3.130 -3.113 -4.519 1.00 0.00 C ATOM 324 OD1 ASN A 21 4.275 -3.552 -4.504 1.00 0.00 O ATOM 325 ND2 ASN A 21 2.949 -1.794 -4.389 1.00 0.00 N ATOM 0 H ASN A 21 1.088 -2.875 -2.295 1.00 0.00 H new ATOM 0 HA ASN A 21 0.246 -5.023 -4.138 1.00 0.00 H new ATOM 0 HB2 ASN A 21 2.244 -4.865 -5.363 1.00 0.00 H new ATOM 0 HB3 ASN A 21 1.245 -3.429 -5.475 1.00 0.00 H new ATOM 0 HD21 ASN A 21 3.754 -1.177 -4.280 1.00 0.00 H new ATOM 0 HD22 ASN A 21 2.006 -1.405 -4.398 1.00 0.00 H new ATOM 332 N ARG A 22 2.236 -6.645 -3.224 1.00 0.00 N ATOM 333 CA ARG A 22 2.803 -7.798 -2.514 1.00 0.00 C ATOM 334 C ARG A 22 4.080 -7.629 -1.686 1.00 0.00 C ATOM 335 O ARG A 22 4.451 -8.512 -0.915 1.00 0.00 O ATOM 336 CB ARG A 22 2.923 -9.007 -3.495 1.00 0.00 C ATOM 337 CG ARG A 22 4.075 -9.042 -4.539 1.00 0.00 C ATOM 338 CD ARG A 22 3.821 -8.366 -5.905 1.00 0.00 C ATOM 339 NE ARG A 22 4.075 -6.877 -5.866 1.00 0.00 N ATOM 340 CZ ARG A 22 4.444 -6.161 -6.933 1.00 0.00 C ATOM 341 NH1 ARG A 22 4.549 -6.676 -8.144 1.00 0.00 N ATOM 342 NH2 ARG A 22 4.776 -4.889 -6.771 1.00 0.00 N ATOM 0 H ARG A 22 2.244 -6.788 -4.234 1.00 0.00 H new ATOM 0 HA ARG A 22 2.075 -7.967 -1.721 1.00 0.00 H new ATOM 0 HB2 ARG A 22 3.005 -9.910 -2.890 1.00 0.00 H new ATOM 0 HB3 ARG A 22 1.984 -9.075 -4.044 1.00 0.00 H new ATOM 0 HG2 ARG A 22 4.951 -8.573 -4.090 1.00 0.00 H new ATOM 0 HG3 ARG A 22 4.331 -10.086 -4.723 1.00 0.00 H new ATOM 0 HD2 ARG A 22 4.464 -8.822 -6.658 1.00 0.00 H new ATOM 0 HD3 ARG A 22 2.791 -8.548 -6.212 1.00 0.00 H new ATOM 0 HE ARG A 22 3.959 -6.391 -4.977 1.00 0.00 H new ATOM 0 HH11 ARG A 22 4.344 -7.663 -8.298 1.00 0.00 H new ATOM 0 HH12 ARG A 22 4.835 -6.087 -8.926 1.00 0.00 H new ATOM 0 HH21 ARG A 22 4.748 -4.469 -5.842 1.00 0.00 H new ATOM 0 HH22 ARG A 22 5.060 -4.330 -7.575 1.00 0.00 H new ATOM 356 N PHE A 23 4.762 -6.463 -1.818 1.00 0.00 N ATOM 357 CA PHE A 23 5.962 -6.110 -1.078 1.00 0.00 C ATOM 358 C PHE A 23 5.673 -5.234 0.144 1.00 0.00 C ATOM 359 O PHE A 23 6.609 -4.767 0.786 1.00 0.00 O ATOM 360 CB PHE A 23 6.985 -5.403 -2.009 1.00 0.00 C ATOM 361 CG PHE A 23 7.421 -6.322 -3.116 1.00 0.00 C ATOM 362 CD1 PHE A 23 8.137 -7.499 -2.836 1.00 0.00 C ATOM 363 CD2 PHE A 23 7.146 -6.010 -4.456 1.00 0.00 C ATOM 364 CE1 PHE A 23 8.566 -8.345 -3.870 1.00 0.00 C ATOM 365 CE2 PHE A 23 7.589 -6.840 -5.499 1.00 0.00 C ATOM 366 CZ PHE A 23 8.291 -8.012 -5.202 1.00 0.00 C ATOM 0 H PHE A 23 4.469 -5.732 -2.466 1.00 0.00 H new ATOM 0 HA PHE A 23 6.386 -7.044 -0.709 1.00 0.00 H new ATOM 0 HB2 PHE A 23 6.538 -4.503 -2.432 1.00 0.00 H new ATOM 0 HB3 PHE A 23 7.852 -5.086 -1.430 1.00 0.00 H new ATOM 0 HD1 PHE A 23 8.360 -7.756 -1.811 1.00 0.00 H new ATOM 0 HD2 PHE A 23 6.585 -5.117 -4.689 1.00 0.00 H new ATOM 0 HE1 PHE A 23 9.107 -9.251 -3.639 1.00 0.00 H new ATOM 0 HE2 PHE A 23 7.388 -6.574 -6.526 1.00 0.00 H new ATOM 0 HZ PHE A 23 8.621 -8.661 -6.000 1.00 0.00 H new ATOM 376 N ASN A 24 4.364 -5.014 0.496 1.00 0.00 N ATOM 377 CA ASN A 24 3.835 -4.297 1.672 1.00 0.00 C ATOM 378 C ASN A 24 3.825 -2.780 1.469 1.00 0.00 C ATOM 379 O ASN A 24 4.023 -1.968 2.368 1.00 0.00 O ATOM 380 CB ASN A 24 4.496 -4.704 3.043 1.00 0.00 C ATOM 381 CG ASN A 24 4.701 -6.203 3.227 1.00 0.00 C ATOM 382 OD1 ASN A 24 5.669 -6.629 3.843 1.00 0.00 O ATOM 383 ND2 ASN A 24 3.798 -7.082 2.755 1.00 0.00 N ATOM 0 H ASN A 24 3.607 -5.366 -0.090 1.00 0.00 H new ATOM 0 HA ASN A 24 2.800 -4.628 1.752 1.00 0.00 H new ATOM 0 HB2 ASN A 24 5.461 -4.205 3.128 1.00 0.00 H new ATOM 0 HB3 ASN A 24 3.872 -4.333 3.856 1.00 0.00 H new ATOM 0 HD21 ASN A 24 3.928 -8.081 2.913 1.00 0.00 H new ATOM 0 HD22 ASN A 24 2.984 -6.749 2.239 1.00 0.00 H new ATOM 390 N LYS A 25 3.624 -2.371 0.204 1.00 0.00 N ATOM 391 CA LYS A 25 3.730 -1.016 -0.300 1.00 0.00 C ATOM 392 C LYS A 25 2.468 -0.613 -1.017 1.00 0.00 C ATOM 393 O LYS A 25 1.817 -1.464 -1.621 1.00 0.00 O ATOM 394 CB LYS A 25 4.902 -1.085 -1.323 1.00 0.00 C ATOM 395 CG LYS A 25 6.242 -0.856 -0.633 1.00 0.00 C ATOM 396 CD LYS A 25 7.391 -1.750 -1.113 1.00 0.00 C ATOM 397 CE LYS A 25 7.658 -1.783 -2.624 1.00 0.00 C ATOM 398 NZ LYS A 25 8.831 -2.634 -2.907 1.00 0.00 N ATOM 0 H LYS A 25 3.367 -3.031 -0.530 1.00 0.00 H new ATOM 0 HA LYS A 25 3.891 -0.292 0.499 1.00 0.00 H new ATOM 0 HB2 LYS A 25 4.904 -2.058 -1.815 1.00 0.00 H new ATOM 0 HB3 LYS A 25 4.756 -0.335 -2.100 1.00 0.00 H new ATOM 0 HG2 LYS A 25 6.531 0.185 -0.775 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.110 -1.007 0.438 1.00 0.00 H new ATOM 0 HD2 LYS A 25 8.304 -1.427 -0.614 1.00 0.00 H new ATOM 0 HD3 LYS A 25 7.190 -2.769 -0.781 1.00 0.00 H new ATOM 0 HE2 LYS A 25 6.783 -2.168 -3.149 1.00 0.00 H new ATOM 0 HE3 LYS A 25 7.833 -0.773 -2.994 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 9.426 -2.177 -3.628 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 9.383 -2.766 -2.035 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 8.512 -3.560 -3.258 1.00 0.00 H new ATOM 412 N CYS A 26 2.070 0.693 -1.009 1.00 0.00 N ATOM 413 CA CYS A 26 0.918 1.213 -1.764 1.00 0.00 C ATOM 414 C CYS A 26 1.278 1.317 -3.234 1.00 0.00 C ATOM 415 O CYS A 26 2.331 1.849 -3.575 1.00 0.00 O ATOM 416 CB CYS A 26 0.441 2.590 -1.249 1.00 0.00 C ATOM 417 SG CYS A 26 -0.311 2.414 0.385 1.00 0.00 S ATOM 0 H CYS A 26 2.553 1.411 -0.469 1.00 0.00 H new ATOM 0 HA CYS A 26 0.096 0.512 -1.622 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.283 3.280 -1.198 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -0.280 3.018 -1.946 1.00 0.00 H new ATOM 422 N VAL A 27 0.458 0.736 -4.140 1.00 0.00 N ATOM 423 CA VAL A 27 0.835 0.666 -5.555 1.00 0.00 C ATOM 424 C VAL A 27 0.313 1.877 -6.305 1.00 0.00 C ATOM 425 O VAL A 27 -0.809 2.305 -6.075 1.00 0.00 O ATOM 426 CB VAL A 27 0.428 -0.621 -6.252 1.00 0.00 C ATOM 427 CG1 VAL A 27 -1.079 -0.834 -6.289 1.00 0.00 C ATOM 428 CG2 VAL A 27 1.060 -0.720 -7.655 1.00 0.00 C ATOM 0 H VAL A 27 -0.446 0.320 -3.916 1.00 0.00 H new ATOM 0 HA VAL A 27 1.925 0.667 -5.570 1.00 0.00 H new ATOM 0 HB VAL A 27 0.824 -1.438 -5.648 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -1.302 -1.771 -6.800 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -1.466 -0.876 -5.271 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -1.550 -0.009 -6.823 1.00 0.00 H new ATOM 0 HG21 VAL A 27 0.750 -1.652 -8.129 1.00 0.00 H new ATOM 0 HG22 VAL A 27 0.731 0.123 -8.263 1.00 0.00 H new ATOM 0 HG23 VAL A 27 2.146 -0.701 -7.567 1.00 0.00 H new HETATM 438 N NH2 A 28 1.105 2.502 -7.201 1.00 0.00 N TER 441 NH2 A 28