USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=8 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 21 ASN :FLIP amide:sc= -3.76! C(o=-6!,f=-3.1!) USER MOD Set 1.2: A 25 LYS NZ :NH3+ -160:sc= 0.632 (180deg=0) USER MOD Single : A 1 CYS N :NH3+ -137:sc= 0.177 (180deg=0) USER MOD Single : A 4 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=-0.26) USER MOD Single : A 6 GLN :FLIP amide:sc= -0.0219 F(o=-1,f=-0.022) USER MOD Single : A 7 LYS NZ :NH3+ 164:sc= -0.0427 (180deg=-0.315) USER MOD Single : A 10 GLN : amide:sc= 0.357 K(o=0.36,f=-0.4) USER MOD Single : A 11 HIS : no HD1:sc= -0.296 X(o=-0.3,f=-0.11) USER MOD Single : A 17 SER OG : rot -172:sc= 1.3 USER MOD Single : A 19 LYS NZ :NH3+ -165:sc= 0 (180deg=-0.0717) USER MOD Single : A 24 ASN : amide:sc= 0 K(o=0,f=-2.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -4.423 7.801 4.514 1.00 0.00 N ATOM 2 CA CYS A 1 -3.742 6.801 3.621 1.00 0.00 C ATOM 3 C CYS A 1 -2.285 7.112 3.377 1.00 0.00 C ATOM 4 O CYS A 1 -1.823 8.208 3.679 1.00 0.00 O ATOM 5 CB CYS A 1 -4.489 6.692 2.227 1.00 0.00 C ATOM 6 SG CYS A 1 -5.021 8.217 1.370 1.00 0.00 S ATOM 0 H1 CYS A 1 -5.026 7.301 5.198 1.00 0.00 H new ATOM 0 H2 CYS A 1 -3.706 8.355 5.025 1.00 0.00 H new ATOM 0 H3 CYS A 1 -5.008 8.439 3.938 1.00 0.00 H new ATOM 0 HA CYS A 1 -3.791 5.850 4.151 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -3.834 6.147 1.547 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -5.375 6.076 2.379 1.00 0.00 H new ATOM 13 N ARG A 2 -1.556 6.149 2.740 1.00 0.00 N ATOM 14 CA ARG A 2 -0.205 6.322 2.251 1.00 0.00 C ATOM 15 C ARG A 2 -0.151 6.836 0.816 1.00 0.00 C ATOM 16 O ARG A 2 -1.085 6.731 0.017 1.00 0.00 O ATOM 17 CB ARG A 2 0.561 4.994 2.202 1.00 0.00 C ATOM 18 CG ARG A 2 0.595 4.250 3.505 1.00 0.00 C ATOM 19 CD ARG A 2 1.390 4.850 4.677 1.00 0.00 C ATOM 20 NE ARG A 2 1.414 3.751 5.703 1.00 0.00 N ATOM 21 CZ ARG A 2 0.533 3.531 6.694 1.00 0.00 C ATOM 22 NH1 ARG A 2 -0.506 4.305 6.951 1.00 0.00 N ATOM 23 NH2 ARG A 2 0.627 2.453 7.464 1.00 0.00 N ATOM 0 H ARG A 2 -1.926 5.215 2.561 1.00 0.00 H new ATOM 0 HA ARG A 2 0.234 7.035 2.949 1.00 0.00 H new ATOM 0 HB2 ARG A 2 0.108 4.355 1.444 1.00 0.00 H new ATOM 0 HB3 ARG A 2 1.585 5.190 1.883 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -0.435 4.118 3.837 1.00 0.00 H new ATOM 0 HG3 ARG A 2 0.996 3.256 3.308 1.00 0.00 H new ATOM 0 HD2 ARG A 2 2.397 5.133 4.372 1.00 0.00 H new ATOM 0 HD3 ARG A 2 0.910 5.748 5.066 1.00 0.00 H new ATOM 0 HE ARG A 2 2.192 3.094 5.639 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -0.680 5.132 6.379 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -1.134 4.076 7.721 1.00 0.00 H new ATOM 0 HH21 ARG A 2 1.376 1.778 7.307 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -0.049 2.300 8.212 1.00 0.00 H new ATOM 37 N ILE A 3 1.044 7.349 0.479 1.00 0.00 N ATOM 38 CA ILE A 3 1.472 7.864 -0.816 1.00 0.00 C ATOM 39 C ILE A 3 2.179 6.742 -1.600 1.00 0.00 C ATOM 40 O ILE A 3 2.521 5.726 -0.985 1.00 0.00 O ATOM 41 CB ILE A 3 2.377 9.089 -0.633 1.00 0.00 C ATOM 42 CG1 ILE A 3 3.677 8.779 0.168 1.00 0.00 C ATOM 43 CG2 ILE A 3 1.507 10.208 -0.008 1.00 0.00 C ATOM 44 CD1 ILE A 3 4.573 10.003 0.357 1.00 0.00 C ATOM 0 H ILE A 3 1.792 7.416 1.169 1.00 0.00 H new ATOM 0 HA ILE A 3 0.604 8.189 -1.389 1.00 0.00 H new ATOM 0 HB ILE A 3 2.760 9.422 -1.598 1.00 0.00 H new ATOM 0 HG12 ILE A 3 3.407 8.380 1.146 1.00 0.00 H new ATOM 0 HG13 ILE A 3 4.239 8.002 -0.350 1.00 0.00 H new ATOM 0 HG21 ILE A 3 2.114 11.101 0.140 1.00 0.00 H new ATOM 0 HG22 ILE A 3 0.677 10.440 -0.676 1.00 0.00 H new ATOM 0 HG23 ILE A 3 1.117 9.872 0.953 1.00 0.00 H new ATOM 0 HD11 ILE A 3 5.461 9.720 0.922 1.00 0.00 H new ATOM 0 HD12 ILE A 3 4.871 10.390 -0.618 1.00 0.00 H new ATOM 0 HD13 ILE A 3 4.027 10.773 0.901 1.00 0.00 H new HETATM 56 N HYP A 4 2.446 6.822 -2.927 1.00 0.00 N HETATM 57 CA HYP A 4 3.047 5.740 -3.730 1.00 0.00 C HETATM 58 C HYP A 4 4.506 5.406 -3.321 1.00 0.00 C HETATM 59 O HYP A 4 5.357 6.293 -3.381 1.00 0.00 O HETATM 60 CB HYP A 4 2.912 6.255 -5.192 1.00 0.00 C HETATM 61 CG HYP A 4 1.827 7.345 -5.172 1.00 0.00 C HETATM 62 CD HYP A 4 1.998 7.936 -3.773 1.00 0.00 C HETATM 63 OD1 HYP A 4 0.533 6.756 -5.302 1.00 0.00 O HETATM 0 HD23 HYP A 4 1.060 8.354 -3.407 1.00 0.00 H new HETATM 0 HD22 HYP A 4 2.729 8.745 -3.776 1.00 0.00 H new HETATM 0 HG HYP A 4 1.915 8.074 -5.977 1.00 0.00 H new HETATM 0 HD1 HYP A 4 -0.150 7.459 -5.286 1.00 0.00 H new HETATM 0 HB3 HYP A 4 3.859 6.657 -5.551 1.00 0.00 H new HETATM 0 HB2 HYP A 4 2.635 5.444 -5.865 1.00 0.00 H new HETATM 0 HA HYP A 4 2.545 4.784 -3.582 1.00 0.00 H new ATOM 71 N ASN A 5 4.751 4.139 -2.859 1.00 0.00 N ATOM 72 CA ASN A 5 5.989 3.543 -2.308 1.00 0.00 C ATOM 73 C ASN A 5 6.080 3.598 -0.803 1.00 0.00 C ATOM 74 O ASN A 5 7.077 3.171 -0.219 1.00 0.00 O ATOM 75 CB ASN A 5 7.363 4.001 -2.902 1.00 0.00 C ATOM 76 CG ASN A 5 7.574 3.396 -4.273 1.00 0.00 C ATOM 77 OD1 ASN A 5 7.947 2.238 -4.415 1.00 0.00 O ATOM 78 ND2 ASN A 5 7.384 4.210 -5.323 1.00 0.00 N ATOM 0 H ASN A 5 4.001 3.448 -2.870 1.00 0.00 H new ATOM 0 HA ASN A 5 5.847 2.519 -2.652 1.00 0.00 H new ATOM 0 HB2 ASN A 5 7.393 5.089 -2.969 1.00 0.00 H new ATOM 0 HB3 ASN A 5 8.172 3.700 -2.237 1.00 0.00 H new ATOM 0 HD21 ASN A 5 7.551 3.869 -6.270 1.00 0.00 H new ATOM 0 HD22 ASN A 5 7.073 5.170 -5.174 1.00 0.00 H new ATOM 85 N GLN A 6 5.029 4.089 -0.103 1.00 0.00 N ATOM 86 CA GLN A 6 4.924 4.022 1.339 1.00 0.00 C ATOM 87 C GLN A 6 4.007 2.831 1.660 1.00 0.00 C ATOM 88 O GLN A 6 3.093 2.462 0.913 1.00 0.00 O ATOM 89 CB GLN A 6 4.631 5.413 1.970 1.00 0.00 C ATOM 90 CG GLN A 6 5.451 5.765 3.252 1.00 0.00 C ATOM 91 CD GLN A 6 6.963 6.080 3.091 1.00 0.00 C ATOM 92 OE1 GLN A 6 7.656 5.595 2.042 1.00 0.00 O flip ATOM 93 NE2 GLN A 6 7.562 6.759 3.918 1.00 0.00 N flip ATOM 0 H GLN A 6 4.232 4.544 -0.547 1.00 0.00 H new ATOM 0 HA GLN A 6 5.865 3.803 1.843 1.00 0.00 H new ATOM 0 HB2 GLN A 6 4.821 6.179 1.218 1.00 0.00 H new ATOM 0 HB3 GLN A 6 3.570 5.463 2.215 1.00 0.00 H new ATOM 0 HG2 GLN A 6 4.979 6.627 3.723 1.00 0.00 H new ATOM 0 HG3 GLN A 6 5.357 4.931 3.947 1.00 0.00 H new ATOM 0 HE21 GLN A 6 7.064 7.140 4.723 1.00 0.00 H new ATOM 0 HE22 GLN A 6 8.558 6.943 3.801 1.00 0.00 H new ATOM 102 N LYS A 7 4.435 2.114 2.721 1.00 0.00 N ATOM 103 CA LYS A 7 4.071 0.780 3.160 1.00 0.00 C ATOM 104 C LYS A 7 2.711 0.657 3.857 1.00 0.00 C ATOM 105 O LYS A 7 2.382 1.498 4.688 1.00 0.00 O ATOM 106 CB LYS A 7 5.223 0.251 4.084 1.00 0.00 C ATOM 107 CG LYS A 7 6.659 0.732 3.748 1.00 0.00 C ATOM 108 CD LYS A 7 7.206 0.500 2.312 1.00 0.00 C ATOM 109 CE LYS A 7 8.702 0.836 2.174 1.00 0.00 C ATOM 110 NZ LYS A 7 9.531 -0.083 2.995 1.00 0.00 N ATOM 0 H LYS A 7 5.125 2.518 3.354 1.00 0.00 H new ATOM 0 HA LYS A 7 3.952 0.172 2.263 1.00 0.00 H new ATOM 0 HB2 LYS A 7 4.998 0.542 5.110 1.00 0.00 H new ATOM 0 HB3 LYS A 7 5.212 -0.838 4.052 1.00 0.00 H new ATOM 0 HG2 LYS A 7 6.705 1.802 3.951 1.00 0.00 H new ATOM 0 HG3 LYS A 7 7.342 0.246 4.445 1.00 0.00 H new ATOM 0 HD2 LYS A 7 7.046 -0.541 2.033 1.00 0.00 H new ATOM 0 HD3 LYS A 7 6.637 1.109 1.610 1.00 0.00 H new ATOM 0 HE2 LYS A 7 9.000 0.764 1.128 1.00 0.00 H new ATOM 0 HE3 LYS A 7 8.877 1.866 2.485 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 10.523 -0.024 2.688 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 9.462 0.189 3.997 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 9.189 -1.058 2.877 1.00 0.00 H new ATOM 124 N CYS A 8 1.901 -0.383 3.531 1.00 0.00 N ATOM 125 CA CYS A 8 0.577 -0.695 4.068 1.00 0.00 C ATOM 126 C CYS A 8 0.546 -2.123 4.649 1.00 0.00 C ATOM 127 O CYS A 8 1.497 -2.588 5.277 1.00 0.00 O ATOM 128 CB CYS A 8 -0.496 -0.483 2.933 1.00 0.00 C ATOM 129 SG CYS A 8 -0.115 -1.386 1.375 1.00 0.00 S ATOM 0 H CYS A 8 2.190 -1.068 2.833 1.00 0.00 H new ATOM 0 HA CYS A 8 0.340 -0.023 4.893 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.470 -0.807 3.301 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.575 0.582 2.715 1.00 0.00 H new ATOM 134 N PHE A 9 -0.583 -2.839 4.406 1.00 0.00 N ATOM 135 CA PHE A 9 -0.963 -4.175 4.773 1.00 0.00 C ATOM 136 C PHE A 9 -2.100 -4.480 3.789 1.00 0.00 C ATOM 137 O PHE A 9 -2.797 -3.560 3.352 1.00 0.00 O ATOM 138 CB PHE A 9 -1.480 -4.257 6.243 1.00 0.00 C ATOM 139 CG PHE A 9 -0.370 -4.544 7.215 1.00 0.00 C ATOM 140 CD1 PHE A 9 0.025 -5.872 7.465 1.00 0.00 C ATOM 141 CD2 PHE A 9 0.261 -3.498 7.924 1.00 0.00 C ATOM 142 CE1 PHE A 9 1.011 -6.157 8.423 1.00 0.00 C ATOM 143 CE2 PHE A 9 1.255 -3.783 8.876 1.00 0.00 C ATOM 144 CZ PHE A 9 1.620 -5.111 9.130 1.00 0.00 C ATOM 0 H PHE A 9 -1.334 -2.404 3.871 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.129 -4.875 4.726 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -1.962 -3.317 6.511 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.238 -5.037 6.318 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.435 -6.679 6.914 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -0.022 -2.473 7.734 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.300 -7.180 8.615 1.00 0.00 H new ATOM 0 HE2 PHE A 9 1.737 -2.978 9.411 1.00 0.00 H new ATOM 0 HZ PHE A 9 2.373 -5.330 9.873 1.00 0.00 H new ATOM 154 N GLN A 10 -2.330 -5.778 3.430 1.00 0.00 N ATOM 155 CA GLN A 10 -3.362 -6.252 2.483 1.00 0.00 C ATOM 156 C GLN A 10 -4.817 -6.173 2.975 1.00 0.00 C ATOM 157 O GLN A 10 -5.768 -6.185 2.196 1.00 0.00 O ATOM 158 CB GLN A 10 -3.077 -7.695 1.952 1.00 0.00 C ATOM 159 CG GLN A 10 -1.673 -7.892 1.335 1.00 0.00 C ATOM 160 CD GLN A 10 -1.528 -7.112 0.028 1.00 0.00 C ATOM 161 OE1 GLN A 10 -2.401 -7.069 -0.826 1.00 0.00 O ATOM 162 NE2 GLN A 10 -0.364 -6.486 -0.180 1.00 0.00 N ATOM 0 H GLN A 10 -1.776 -6.544 3.812 1.00 0.00 H new ATOM 0 HA GLN A 10 -3.276 -5.531 1.670 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -3.200 -8.400 2.774 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -3.827 -7.946 1.202 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -0.912 -7.564 2.043 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -1.500 -8.952 1.150 1.00 0.00 H new ATOM 0 HE21 GLN A 10 0.367 -6.520 0.530 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -0.208 -5.975 -1.049 1.00 0.00 H new ATOM 171 N HIS A 11 -5.007 -6.058 4.312 1.00 0.00 N ATOM 172 CA HIS A 11 -6.298 -5.908 4.970 1.00 0.00 C ATOM 173 C HIS A 11 -6.661 -4.461 5.322 1.00 0.00 C ATOM 174 O HIS A 11 -7.671 -4.233 5.982 1.00 0.00 O ATOM 175 CB HIS A 11 -6.304 -6.748 6.289 1.00 0.00 C ATOM 176 CG HIS A 11 -5.175 -6.413 7.247 1.00 0.00 C ATOM 177 ND1 HIS A 11 -4.051 -7.192 7.433 1.00 0.00 N ATOM 178 CD2 HIS A 11 -5.018 -5.341 8.075 1.00 0.00 C ATOM 179 CE1 HIS A 11 -3.281 -6.561 8.357 1.00 0.00 C ATOM 180 NE2 HIS A 11 -3.827 -5.436 8.769 1.00 0.00 N ATOM 0 H HIS A 11 -4.229 -6.069 4.972 1.00 0.00 H new ATOM 0 HA HIS A 11 -7.042 -6.258 4.254 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -7.255 -6.595 6.799 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -6.246 -7.806 6.033 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -5.726 -4.531 8.174 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -2.333 -6.938 8.712 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -3.452 -4.778 9.452 1.00 0.00 H new ATOM 188 N LEU A 12 -5.848 -3.434 4.953 1.00 0.00 N ATOM 189 CA LEU A 12 -6.056 -2.070 5.411 1.00 0.00 C ATOM 190 C LEU A 12 -6.321 -1.099 4.276 1.00 0.00 C ATOM 191 O LEU A 12 -5.504 -0.877 3.377 1.00 0.00 O ATOM 192 CB LEU A 12 -4.845 -1.657 6.258 1.00 0.00 C ATOM 193 CG LEU A 12 -4.968 -0.391 7.127 1.00 0.00 C ATOM 194 CD1 LEU A 12 -6.188 -0.329 8.064 1.00 0.00 C ATOM 195 CD2 LEU A 12 -3.723 -0.340 7.993 1.00 0.00 C ATOM 0 H LEU A 12 -5.044 -3.546 4.336 1.00 0.00 H new ATOM 0 HA LEU A 12 -6.959 -2.035 6.020 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -4.598 -2.490 6.915 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -3.998 -1.519 5.585 1.00 0.00 H new ATOM 0 HG LEU A 12 -5.089 0.446 6.439 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -6.169 0.606 8.625 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -7.103 -0.380 7.474 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -6.157 -1.169 8.758 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.760 0.543 8.631 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -3.674 -1.235 8.613 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -2.839 -0.291 7.357 1.00 0.00 H new ATOM 207 N ASP A 13 -7.500 -0.426 4.323 1.00 0.00 N ATOM 208 CA ASP A 13 -7.983 0.582 3.391 1.00 0.00 C ATOM 209 C ASP A 13 -7.276 1.951 3.572 1.00 0.00 C ATOM 210 O ASP A 13 -7.876 2.961 3.937 1.00 0.00 O ATOM 211 CB ASP A 13 -9.528 0.649 3.634 1.00 0.00 C ATOM 212 CG ASP A 13 -10.327 1.285 2.503 1.00 0.00 C ATOM 213 OD1 ASP A 13 -9.756 1.600 1.426 1.00 0.00 O ATOM 214 OD2 ASP A 13 -11.556 1.453 2.714 1.00 0.00 O ATOM 0 H ASP A 13 -8.172 -0.598 5.071 1.00 0.00 H new ATOM 0 HA ASP A 13 -7.757 0.319 2.358 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -9.900 -0.362 3.798 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -9.713 1.209 4.550 1.00 0.00 H new ATOM 219 N ASP A 14 -5.934 1.979 3.345 1.00 0.00 N ATOM 220 CA ASP A 14 -5.064 3.128 3.536 1.00 0.00 C ATOM 221 C ASP A 14 -3.988 3.265 2.455 1.00 0.00 C ATOM 222 O ASP A 14 -2.871 3.713 2.720 1.00 0.00 O ATOM 223 CB ASP A 14 -4.441 3.187 4.974 1.00 0.00 C ATOM 224 CG ASP A 14 -5.487 3.612 6.005 1.00 0.00 C ATOM 225 OD1 ASP A 14 -5.943 4.783 5.892 1.00 0.00 O ATOM 226 OD2 ASP A 14 -5.806 2.819 6.927 1.00 0.00 O ATOM 0 H ASP A 14 -5.428 1.159 3.011 1.00 0.00 H new ATOM 0 HA ASP A 14 -5.718 3.993 3.432 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -4.038 2.210 5.240 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -3.607 3.889 4.985 1.00 0.00 H new ATOM 231 N CYS A 15 -4.385 3.027 1.179 1.00 0.00 N ATOM 232 CA CYS A 15 -3.600 3.356 -0.010 1.00 0.00 C ATOM 233 C CYS A 15 -4.376 4.410 -0.759 1.00 0.00 C ATOM 234 O CYS A 15 -5.543 4.233 -1.097 1.00 0.00 O ATOM 235 CB CYS A 15 -3.329 2.168 -0.963 1.00 0.00 C ATOM 236 SG CYS A 15 -2.147 1.011 -0.249 1.00 0.00 S ATOM 0 H CYS A 15 -5.280 2.592 0.957 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.617 3.686 0.326 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.264 1.650 -1.177 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.947 2.541 -1.913 1.00 0.00 H new ATOM 241 N CYS A 16 -3.733 5.577 -1.046 1.00 0.00 N ATOM 242 CA CYS A 16 -4.372 6.725 -1.719 1.00 0.00 C ATOM 243 C CYS A 16 -4.570 6.530 -3.234 1.00 0.00 C ATOM 244 O CYS A 16 -5.160 7.373 -3.904 1.00 0.00 O ATOM 245 CB CYS A 16 -3.641 8.099 -1.487 1.00 0.00 C ATOM 246 SG CYS A 16 -3.414 8.717 0.230 1.00 0.00 S ATOM 0 H CYS A 16 -2.753 5.740 -0.813 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.348 6.764 -1.236 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.653 8.026 -1.942 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.191 8.861 -2.040 1.00 0.00 H new ATOM 251 N SER A 17 -4.070 5.389 -3.771 1.00 0.00 N ATOM 252 CA SER A 17 -4.124 4.917 -5.133 1.00 0.00 C ATOM 253 C SER A 17 -5.135 3.793 -5.287 1.00 0.00 C ATOM 254 O SER A 17 -5.398 3.354 -6.404 1.00 0.00 O ATOM 255 CB SER A 17 -2.725 4.359 -5.512 1.00 0.00 C ATOM 256 OG SER A 17 -2.242 3.394 -4.551 1.00 0.00 O ATOM 0 H SER A 17 -3.572 4.724 -3.179 1.00 0.00 H new ATOM 0 HA SER A 17 -4.417 5.746 -5.777 1.00 0.00 H new ATOM 0 HB2 SER A 17 -2.776 3.894 -6.497 1.00 0.00 H new ATOM 0 HB3 SER A 17 -2.015 5.183 -5.585 1.00 0.00 H new ATOM 0 HG SER A 17 -1.312 3.164 -4.757 1.00 0.00 H new ATOM 262 N ARG A 18 -5.689 3.309 -4.141 1.00 0.00 N ATOM 263 CA ARG A 18 -6.649 2.233 -3.960 1.00 0.00 C ATOM 264 C ARG A 18 -6.021 0.913 -3.493 1.00 0.00 C ATOM 265 O ARG A 18 -6.641 0.206 -2.705 1.00 0.00 O ATOM 266 CB ARG A 18 -7.686 2.049 -5.127 1.00 0.00 C ATOM 267 CG ARG A 18 -8.855 1.046 -4.968 1.00 0.00 C ATOM 268 CD ARG A 18 -9.811 1.239 -3.775 1.00 0.00 C ATOM 269 NE ARG A 18 -9.378 0.273 -2.706 1.00 0.00 N ATOM 270 CZ ARG A 18 -10.159 -0.675 -2.172 1.00 0.00 C ATOM 271 NH1 ARG A 18 -11.482 -0.700 -2.285 1.00 0.00 N ATOM 272 NH2 ARG A 18 -9.559 -1.650 -1.513 1.00 0.00 N ATOM 0 H ARG A 18 -5.435 3.718 -3.242 1.00 0.00 H new ATOM 0 HA ARG A 18 -7.257 2.584 -3.126 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -8.122 3.027 -5.331 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -7.127 1.758 -6.016 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -9.449 1.077 -5.881 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -8.430 0.045 -4.898 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -9.769 2.265 -3.408 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -10.842 1.049 -4.072 1.00 0.00 H new ATOM 0 HE ARG A 18 -8.420 0.345 -2.363 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -11.963 0.034 -2.804 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -12.017 -1.453 -1.852 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -8.543 -1.658 -1.428 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -10.112 -2.395 -1.089 1.00 0.00 H new ATOM 286 N LYS A 19 -4.802 0.508 -3.933 1.00 0.00 N ATOM 287 CA LYS A 19 -4.274 -0.819 -3.613 1.00 0.00 C ATOM 288 C LYS A 19 -2.806 -0.864 -3.237 1.00 0.00 C ATOM 289 O LYS A 19 -1.999 0.024 -3.514 1.00 0.00 O ATOM 290 CB LYS A 19 -4.532 -1.848 -4.772 1.00 0.00 C ATOM 291 CG LYS A 19 -4.005 -1.508 -6.193 1.00 0.00 C ATOM 292 CD LYS A 19 -4.898 -0.586 -7.056 1.00 0.00 C ATOM 293 CE LYS A 19 -6.306 -1.139 -7.331 1.00 0.00 C ATOM 294 NZ LYS A 19 -7.060 -0.238 -8.237 1.00 0.00 N ATOM 0 H LYS A 19 -4.182 1.083 -4.503 1.00 0.00 H new ATOM 0 HA LYS A 19 -4.833 -1.099 -2.720 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -4.093 -2.800 -4.474 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -5.609 -2.002 -4.845 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -3.027 -1.038 -6.091 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -3.855 -2.442 -6.734 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -4.991 0.379 -6.558 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -4.399 -0.406 -8.008 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -6.231 -2.131 -7.777 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -6.847 -1.252 -6.391 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -8.070 -0.484 -8.209 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -6.935 0.748 -7.930 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -6.704 -0.345 -9.208 1.00 0.00 H new ATOM 308 N CYS A 20 -2.432 -1.997 -2.595 1.00 0.00 N ATOM 309 CA CYS A 20 -1.121 -2.417 -2.153 1.00 0.00 C ATOM 310 C CYS A 20 -0.518 -3.386 -3.186 1.00 0.00 C ATOM 311 O CYS A 20 -1.224 -3.924 -4.031 1.00 0.00 O ATOM 312 CB CYS A 20 -1.251 -3.160 -0.781 1.00 0.00 C ATOM 313 SG CYS A 20 -1.842 -2.152 0.620 1.00 0.00 S ATOM 0 H CYS A 20 -3.132 -2.700 -2.359 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.479 -1.543 -2.045 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.931 -4.002 -0.909 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.277 -3.573 -0.520 1.00 0.00 H new ATOM 318 N ASN A 21 0.817 -3.655 -3.131 1.00 0.00 N ATOM 319 CA ASN A 21 1.533 -4.614 -3.992 1.00 0.00 C ATOM 320 C ASN A 21 1.867 -5.924 -3.254 1.00 0.00 C ATOM 321 O ASN A 21 1.126 -6.355 -2.378 1.00 0.00 O ATOM 322 CB ASN A 21 2.757 -3.963 -4.734 1.00 0.00 C ATOM 323 CG ASN A 21 3.945 -3.532 -3.853 1.00 0.00 C ATOM 324 OD1 ASN A 21 4.757 -2.608 -4.394 1.00 0.00 O flip ATOM 325 ND2 ASN A 21 4.219 -3.984 -2.740 1.00 0.00 N flip ATOM 0 H ASN A 21 1.434 -3.192 -2.464 1.00 0.00 H new ATOM 0 HA ASN A 21 0.847 -4.902 -4.788 1.00 0.00 H new ATOM 0 HB2 ASN A 21 3.123 -4.672 -5.476 1.00 0.00 H new ATOM 0 HB3 ASN A 21 2.400 -3.088 -5.278 1.00 0.00 H new ATOM 0 HD21 ASN A 21 3.615 -4.686 -2.312 1.00 0.00 H new ATOM 0 HD22 ASN A 21 5.049 -3.656 -2.247 1.00 0.00 H new ATOM 332 N ARG A 22 3.007 -6.610 -3.589 1.00 0.00 N ATOM 333 CA ARG A 22 3.431 -7.862 -2.955 1.00 0.00 C ATOM 334 C ARG A 22 4.396 -7.733 -1.768 1.00 0.00 C ATOM 335 O ARG A 22 4.560 -8.683 -0.998 1.00 0.00 O ATOM 336 CB ARG A 22 3.929 -8.920 -3.986 1.00 0.00 C ATOM 337 CG ARG A 22 5.283 -8.772 -4.693 1.00 0.00 C ATOM 338 CD ARG A 22 5.385 -7.821 -5.918 1.00 0.00 C ATOM 339 NE ARG A 22 5.821 -6.413 -5.567 1.00 0.00 N ATOM 340 CZ ARG A 22 6.366 -5.599 -6.477 1.00 0.00 C ATOM 341 NH1 ARG A 22 6.268 -5.824 -7.777 1.00 0.00 N ATOM 342 NH2 ARG A 22 7.083 -4.559 -6.076 1.00 0.00 N ATOM 0 H ARG A 22 3.648 -6.290 -4.315 1.00 0.00 H new ATOM 0 HA ARG A 22 2.507 -8.226 -2.505 1.00 0.00 H new ATOM 0 HB2 ARG A 22 3.943 -9.881 -3.473 1.00 0.00 H new ATOM 0 HB3 ARG A 22 3.170 -8.986 -4.765 1.00 0.00 H new ATOM 0 HG2 ARG A 22 6.008 -8.435 -3.952 1.00 0.00 H new ATOM 0 HG3 ARG A 22 5.597 -9.764 -5.018 1.00 0.00 H new ATOM 0 HD2 ARG A 22 6.091 -8.242 -6.634 1.00 0.00 H new ATOM 0 HD3 ARG A 22 4.415 -7.778 -6.414 1.00 0.00 H new ATOM 0 HE ARG A 22 5.696 -6.078 -4.612 1.00 0.00 H new ATOM 0 HH11 ARG A 22 5.763 -6.642 -8.116 1.00 0.00 H new ATOM 0 HH12 ARG A 22 6.698 -5.179 -8.440 1.00 0.00 H new ATOM 0 HH21 ARG A 22 7.216 -4.385 -5.080 1.00 0.00 H new ATOM 0 HH22 ARG A 22 7.502 -3.933 -6.764 1.00 0.00 H new ATOM 356 N PHE A 23 5.061 -6.549 -1.564 1.00 0.00 N ATOM 357 CA PHE A 23 5.991 -6.302 -0.438 1.00 0.00 C ATOM 358 C PHE A 23 5.312 -5.507 0.678 1.00 0.00 C ATOM 359 O PHE A 23 5.928 -5.065 1.650 1.00 0.00 O ATOM 360 CB PHE A 23 7.302 -5.567 -0.859 1.00 0.00 C ATOM 361 CG PHE A 23 8.119 -6.435 -1.777 1.00 0.00 C ATOM 362 CD1 PHE A 23 8.847 -7.531 -1.277 1.00 0.00 C ATOM 363 CD2 PHE A 23 8.199 -6.147 -3.147 1.00 0.00 C ATOM 364 CE1 PHE A 23 9.633 -8.321 -2.130 1.00 0.00 C ATOM 365 CE2 PHE A 23 8.981 -6.930 -4.011 1.00 0.00 C ATOM 366 CZ PHE A 23 9.700 -8.018 -3.499 1.00 0.00 C ATOM 0 H PHE A 23 4.958 -5.746 -2.184 1.00 0.00 H new ATOM 0 HA PHE A 23 6.270 -7.292 -0.077 1.00 0.00 H new ATOM 0 HB2 PHE A 23 7.057 -4.629 -1.358 1.00 0.00 H new ATOM 0 HB3 PHE A 23 7.885 -5.314 0.027 1.00 0.00 H new ATOM 0 HD1 PHE A 23 8.800 -7.767 -0.224 1.00 0.00 H new ATOM 0 HD2 PHE A 23 7.649 -5.307 -3.545 1.00 0.00 H new ATOM 0 HE1 PHE A 23 10.185 -9.160 -1.734 1.00 0.00 H new ATOM 0 HE2 PHE A 23 9.028 -6.695 -5.064 1.00 0.00 H new ATOM 0 HZ PHE A 23 10.306 -8.623 -4.157 1.00 0.00 H new ATOM 376 N ASN A 24 3.970 -5.345 0.518 1.00 0.00 N ATOM 377 CA ASN A 24 2.997 -4.698 1.386 1.00 0.00 C ATOM 378 C ASN A 24 3.065 -3.191 1.333 1.00 0.00 C ATOM 379 O ASN A 24 2.910 -2.522 2.342 1.00 0.00 O ATOM 380 CB ASN A 24 2.985 -5.250 2.851 1.00 0.00 C ATOM 381 CG ASN A 24 2.315 -6.612 2.889 1.00 0.00 C ATOM 382 OD1 ASN A 24 1.190 -6.689 3.369 1.00 0.00 O ATOM 383 ND2 ASN A 24 2.908 -7.713 2.395 1.00 0.00 N ATOM 0 H ASN A 24 3.514 -5.711 -0.318 1.00 0.00 H new ATOM 0 HA ASN A 24 2.029 -4.974 0.969 1.00 0.00 H new ATOM 0 HB2 ASN A 24 4.005 -5.327 3.227 1.00 0.00 H new ATOM 0 HB3 ASN A 24 2.455 -4.557 3.505 1.00 0.00 H new ATOM 0 HD21 ASN A 24 2.422 -8.609 2.420 1.00 0.00 H new ATOM 0 HD22 ASN A 24 3.844 -7.652 1.995 1.00 0.00 H new ATOM 390 N LYS A 25 3.305 -2.600 0.138 1.00 0.00 N ATOM 391 CA LYS A 25 3.426 -1.161 -0.032 1.00 0.00 C ATOM 392 C LYS A 25 2.397 -0.719 -1.042 1.00 0.00 C ATOM 393 O LYS A 25 1.995 -1.533 -1.874 1.00 0.00 O ATOM 394 CB LYS A 25 4.928 -0.810 -0.370 1.00 0.00 C ATOM 395 CG LYS A 25 5.294 -0.410 -1.797 1.00 0.00 C ATOM 396 CD LYS A 25 6.814 -0.318 -2.084 1.00 0.00 C ATOM 397 CE LYS A 25 7.665 -1.607 -2.010 1.00 0.00 C ATOM 398 NZ LYS A 25 7.448 -2.489 -3.181 1.00 0.00 N ATOM 0 H LYS A 25 3.418 -3.125 -0.729 1.00 0.00 H new ATOM 0 HA LYS A 25 3.206 -0.599 0.876 1.00 0.00 H new ATOM 0 HB2 LYS A 25 5.231 0.005 0.288 1.00 0.00 H new ATOM 0 HB3 LYS A 25 5.535 -1.676 -0.105 1.00 0.00 H new ATOM 0 HG2 LYS A 25 4.853 -1.132 -2.485 1.00 0.00 H new ATOM 0 HG3 LYS A 25 4.840 0.557 -2.015 1.00 0.00 H new ATOM 0 HD2 LYS A 25 6.937 0.102 -3.082 1.00 0.00 H new ATOM 0 HD3 LYS A 25 7.240 0.399 -1.382 1.00 0.00 H new ATOM 0 HE2 LYS A 25 8.720 -1.341 -1.948 1.00 0.00 H new ATOM 0 HE3 LYS A 25 7.420 -2.150 -1.098 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 7.751 -3.456 -2.948 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 6.438 -2.493 -3.430 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 8.002 -2.138 -3.988 1.00 0.00 H new ATOM 412 N CYS A 26 1.936 0.566 -0.982 1.00 0.00 N ATOM 413 CA CYS A 26 0.945 1.173 -1.871 1.00 0.00 C ATOM 414 C CYS A 26 1.553 1.508 -3.214 1.00 0.00 C ATOM 415 O CYS A 26 2.506 2.290 -3.292 1.00 0.00 O ATOM 416 CB CYS A 26 0.322 2.466 -1.281 1.00 0.00 C ATOM 417 SG CYS A 26 -0.549 2.137 0.268 1.00 0.00 S ATOM 0 H CYS A 26 2.271 1.220 -0.275 1.00 0.00 H new ATOM 0 HA CYS A 26 0.157 0.429 -1.987 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.107 3.203 -1.109 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -0.370 2.900 -2.003 1.00 0.00 H new ATOM 422 N VAL A 27 0.997 0.880 -4.276 1.00 0.00 N ATOM 423 CA VAL A 27 1.450 1.027 -5.653 1.00 0.00 C ATOM 424 C VAL A 27 0.721 2.235 -6.300 1.00 0.00 C ATOM 425 O VAL A 27 -0.467 2.430 -6.089 1.00 0.00 O ATOM 426 CB VAL A 27 1.235 -0.246 -6.466 1.00 0.00 C ATOM 427 CG1 VAL A 27 -0.236 -0.709 -6.438 1.00 0.00 C ATOM 428 CG2 VAL A 27 1.752 -0.081 -7.914 1.00 0.00 C ATOM 0 H VAL A 27 0.204 0.246 -4.183 1.00 0.00 H new ATOM 0 HA VAL A 27 2.524 1.210 -5.648 1.00 0.00 H new ATOM 0 HB VAL A 27 1.822 -1.033 -5.993 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -0.343 -1.618 -7.030 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -0.535 -0.908 -5.409 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -0.871 0.072 -6.856 1.00 0.00 H new ATOM 0 HG21 VAL A 27 1.585 -1.005 -8.468 1.00 0.00 H new ATOM 0 HG22 VAL A 27 1.218 0.735 -8.400 1.00 0.00 H new ATOM 0 HG23 VAL A 27 2.819 0.143 -7.896 1.00 0.00 H new HETATM 438 N NH2 A 28 1.411 3.107 -7.066 1.00 0.00 N TER 441 NH2 A 28