USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 214 hydrogens (7 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 :FLIP amide:sc= 0.413 F(o=-2.6,f=0.27) USER MOD Set 1.2: A 24 ASN : amide:sc= -0.144 K(o=0.27,f=-0.31) USER MOD Single : A 1 CYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= -1.86 K(o=-1.9,f=-2.5) USER MOD Single : A 6 GLN :FLIP amide:sc= -1.53 F(o=-4.3!,f=-1.5) USER MOD Single : A 7 LYS NZ :NH3+ -132:sc= -1.79! (180deg=-3.39!) USER MOD Single : A 11 HIS : no HD1:sc= -0.0561 X(o=-0.056,f=0) USER MOD Single : A 17 SER OG : rot -140:sc= 0.974 USER MOD Single : A 19 LYS NZ :NH3+ -145:sc= 0 (180deg=-0.00363) USER MOD Single : A 21 ASN : amide:sc= -2.62! C(o=-2.6!,f=-2.9!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -0.297 12.155 -4.456 1.00 0.00 N ATOM 2 CA CYS A 1 -0.980 11.247 -3.492 1.00 0.00 C ATOM 3 C CYS A 1 -1.748 10.228 -4.360 1.00 0.00 C ATOM 4 O CYS A 1 -2.694 10.580 -5.038 1.00 0.00 O ATOM 5 CB CYS A 1 -1.928 12.105 -2.596 1.00 0.00 C ATOM 6 SG CYS A 1 -3.709 12.140 -2.923 1.00 0.00 S ATOM 0 H1 CYS A 1 0.244 12.873 -3.933 1.00 0.00 H new ATOM 0 H2 CYS A 1 0.349 11.603 -5.055 1.00 0.00 H new ATOM 0 H3 CYS A 1 -1.007 12.624 -5.054 1.00 0.00 H new ATOM 0 HA CYS A 1 -0.299 10.722 -2.822 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -1.795 11.766 -1.569 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -1.571 13.134 -2.641 1.00 0.00 H new ATOM 13 N ARG A 2 -1.315 8.990 -4.318 1.00 0.00 N ATOM 14 CA ARG A 2 -1.980 7.912 -5.126 1.00 0.00 C ATOM 15 C ARG A 2 -3.321 7.461 -4.531 1.00 0.00 C ATOM 16 O ARG A 2 -3.550 7.575 -3.345 1.00 0.00 O ATOM 17 CB ARG A 2 -1.019 6.706 -5.225 1.00 0.00 C ATOM 18 CG ARG A 2 0.229 7.111 -6.052 1.00 0.00 C ATOM 19 CD ARG A 2 0.703 5.924 -6.913 1.00 0.00 C ATOM 20 NE ARG A 2 -0.080 5.943 -8.184 1.00 0.00 N ATOM 21 CZ ARG A 2 0.463 5.536 -9.300 1.00 0.00 C ATOM 22 NH1 ARG A 2 1.269 6.338 -9.938 1.00 0.00 N ATOM 23 NH2 ARG A 2 0.181 4.342 -9.744 1.00 0.00 N ATOM 0 H ARG A 2 -0.524 8.676 -3.755 1.00 0.00 H new ATOM 0 HA ARG A 2 -2.199 8.321 -6.113 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -0.719 6.382 -4.228 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -1.523 5.862 -5.696 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -0.009 7.961 -6.691 1.00 0.00 H new ATOM 0 HG3 ARG A 2 1.030 7.428 -5.384 1.00 0.00 H new ATOM 0 HD2 ARG A 2 1.770 6.004 -7.120 1.00 0.00 H new ATOM 0 HD3 ARG A 2 0.551 4.983 -6.384 1.00 0.00 H new ATOM 0 HE ARG A 2 -1.044 6.276 -8.181 1.00 0.00 H new ATOM 0 HH11 ARG A 2 1.466 7.266 -9.564 1.00 0.00 H new ATOM 0 HH12 ARG A 2 1.702 6.037 -10.811 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -0.456 3.741 -9.221 1.00 0.00 H new ATOM 0 HH22 ARG A 2 0.597 4.010 -10.614 1.00 0.00 H new ATOM 37 N ILE A 3 -4.169 6.954 -5.389 1.00 0.00 N ATOM 38 CA ILE A 3 -5.520 6.470 -4.966 1.00 0.00 C ATOM 39 C ILE A 3 -5.428 5.183 -4.120 1.00 0.00 C ATOM 40 O ILE A 3 -4.378 4.575 -4.062 1.00 0.00 O ATOM 41 CB ILE A 3 -6.359 6.215 -6.246 1.00 0.00 C ATOM 42 CG1 ILE A 3 -5.518 5.439 -7.296 1.00 0.00 C ATOM 43 CG2 ILE A 3 -6.802 7.571 -6.835 1.00 0.00 C ATOM 44 CD1 ILE A 3 -6.429 4.599 -8.199 1.00 0.00 C ATOM 0 H ILE A 3 -3.978 6.853 -6.386 1.00 0.00 H new ATOM 0 HA ILE A 3 -5.993 7.226 -4.339 1.00 0.00 H new ATOM 0 HB ILE A 3 -7.234 5.617 -5.990 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -4.943 6.141 -7.901 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -4.801 4.792 -6.790 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -7.392 7.401 -7.735 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -7.405 8.107 -6.102 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -5.922 8.164 -7.085 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -5.823 4.062 -8.929 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -6.984 3.884 -7.592 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -7.129 5.253 -8.719 1.00 0.00 H new HETATM 56 N HYP A 4 -6.521 4.801 -3.487 1.00 0.00 N HETATM 57 CA HYP A 4 -6.696 3.418 -2.958 1.00 0.00 C HETATM 58 C HYP A 4 -6.419 2.343 -4.020 1.00 0.00 C HETATM 59 O HYP A 4 -6.315 2.646 -5.193 1.00 0.00 O HETATM 60 CB HYP A 4 -8.140 3.345 -2.437 1.00 0.00 C HETATM 61 CG HYP A 4 -8.670 4.805 -2.413 1.00 0.00 C HETATM 62 CD HYP A 4 -7.688 5.688 -3.217 1.00 0.00 C HETATM 63 OD1 HYP A 4 -8.553 5.213 -1.057 1.00 0.00 O HETATM 0 HD23 HYP A 4 -7.392 6.570 -2.650 1.00 0.00 H new HETATM 0 HD22 HYP A 4 -8.140 6.042 -4.144 1.00 0.00 H new HETATM 0 HG HYP A 4 -9.681 4.883 -2.813 1.00 0.00 H new HETATM 0 HD1 HYP A 4 -8.871 6.135 -0.964 1.00 0.00 H new HETATM 0 HB3 HYP A 4 -8.755 2.719 -3.083 1.00 0.00 H new HETATM 0 HB2 HYP A 4 -8.172 2.903 -1.441 1.00 0.00 H new HETATM 0 HA HYP A 4 -5.976 3.216 -2.165 1.00 0.00 H new ATOM 71 N ASN A 5 -6.306 1.127 -3.542 1.00 0.00 N ATOM 72 CA ASN A 5 -6.034 -0.094 -4.377 1.00 0.00 C ATOM 73 C ASN A 5 -4.814 -0.022 -5.326 1.00 0.00 C ATOM 74 O ASN A 5 -4.533 -0.979 -6.021 1.00 0.00 O ATOM 75 CB ASN A 5 -7.326 -0.427 -5.203 1.00 0.00 C ATOM 76 CG ASN A 5 -7.531 0.510 -6.404 1.00 0.00 C ATOM 77 OD1 ASN A 5 -6.809 0.466 -7.381 1.00 0.00 O ATOM 78 ND2 ASN A 5 -8.507 1.375 -6.371 1.00 0.00 N ATOM 0 H ASN A 5 -6.397 0.919 -2.548 1.00 0.00 H new ATOM 0 HA ASN A 5 -5.772 -0.879 -3.667 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -7.268 -1.456 -5.558 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -8.195 -0.364 -4.548 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -8.657 2.005 -7.159 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -9.120 1.422 -5.557 1.00 0.00 H new ATOM 85 N GLN A 6 -4.124 1.092 -5.332 1.00 0.00 N ATOM 86 CA GLN A 6 -2.927 1.262 -6.212 1.00 0.00 C ATOM 87 C GLN A 6 -1.779 0.373 -5.720 1.00 0.00 C ATOM 88 O GLN A 6 -1.413 0.437 -4.563 1.00 0.00 O ATOM 89 CB GLN A 6 -2.485 2.739 -6.187 1.00 0.00 C ATOM 90 CG GLN A 6 -1.805 3.090 -7.521 1.00 0.00 C ATOM 91 CD GLN A 6 -2.836 3.699 -8.478 1.00 0.00 C ATOM 92 OE1 GLN A 6 -2.881 4.996 -8.612 1.00 0.00 O flip ATOM 93 NE2 GLN A 6 -3.605 3.003 -9.109 1.00 0.00 N flip ATOM 0 H GLN A 6 -4.344 1.904 -4.755 1.00 0.00 H new ATOM 0 HA GLN A 6 -3.186 0.971 -7.230 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -3.347 3.386 -6.024 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -1.797 2.911 -5.359 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -0.990 3.794 -7.352 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -1.366 2.196 -7.964 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -3.574 1.988 -9.008 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -4.282 3.433 -9.740 1.00 0.00 H new ATOM 102 N LYS A 7 -1.250 -0.422 -6.618 1.00 0.00 N ATOM 103 CA LYS A 7 -0.124 -1.344 -6.269 1.00 0.00 C ATOM 104 C LYS A 7 1.062 -0.606 -5.616 1.00 0.00 C ATOM 105 O LYS A 7 1.882 -0.006 -6.286 1.00 0.00 O ATOM 106 CB LYS A 7 0.336 -2.061 -7.565 1.00 0.00 C ATOM 107 CG LYS A 7 1.416 -3.135 -7.245 1.00 0.00 C ATOM 108 CD LYS A 7 0.745 -4.470 -6.855 1.00 0.00 C ATOM 109 CE LYS A 7 1.836 -5.520 -6.533 1.00 0.00 C ATOM 110 NZ LYS A 7 1.527 -6.197 -5.245 1.00 0.00 N ATOM 0 H LYS A 7 -1.555 -0.472 -7.590 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.481 -2.065 -5.533 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -0.520 -2.531 -8.050 1.00 0.00 H new ATOM 0 HB3 LYS A 7 0.739 -1.331 -8.267 1.00 0.00 H new ATOM 0 HG2 LYS A 7 2.059 -3.283 -8.112 1.00 0.00 H new ATOM 0 HG3 LYS A 7 2.053 -2.789 -6.431 1.00 0.00 H new ATOM 0 HD2 LYS A 7 0.098 -4.325 -5.990 1.00 0.00 H new ATOM 0 HD3 LYS A 7 0.114 -4.824 -7.670 1.00 0.00 H new ATOM 0 HE2 LYS A 7 1.892 -6.256 -7.335 1.00 0.00 H new ATOM 0 HE3 LYS A 7 2.811 -5.037 -6.474 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 2.379 -6.213 -4.648 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 0.770 -5.680 -4.754 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 1.216 -7.172 -5.431 1.00 0.00 H new ATOM 124 N CYS A 8 1.093 -0.688 -4.311 1.00 0.00 N ATOM 125 CA CYS A 8 2.168 -0.040 -3.500 1.00 0.00 C ATOM 126 C CYS A 8 2.597 -1.025 -2.417 1.00 0.00 C ATOM 127 O CYS A 8 1.773 -1.668 -1.799 1.00 0.00 O ATOM 128 CB CYS A 8 1.619 1.230 -2.866 1.00 0.00 C ATOM 129 SG CYS A 8 0.172 1.094 -1.787 1.00 0.00 S ATOM 0 H CYS A 8 0.399 -1.191 -3.759 1.00 0.00 H new ATOM 0 HA CYS A 8 3.022 0.222 -4.124 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.422 1.688 -2.289 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.370 1.922 -3.670 1.00 0.00 H new ATOM 134 N PHE A 9 3.884 -1.105 -2.215 1.00 0.00 N ATOM 135 CA PHE A 9 4.427 -2.039 -1.185 1.00 0.00 C ATOM 136 C PHE A 9 4.494 -1.323 0.164 1.00 0.00 C ATOM 137 O PHE A 9 4.599 -0.113 0.231 1.00 0.00 O ATOM 138 CB PHE A 9 5.831 -2.499 -1.630 1.00 0.00 C ATOM 139 CG PHE A 9 5.757 -3.099 -3.051 1.00 0.00 C ATOM 140 CD1 PHE A 9 5.700 -2.276 -4.165 1.00 0.00 C ATOM 141 CD2 PHE A 9 5.743 -4.470 -3.238 1.00 0.00 C ATOM 142 CE1 PHE A 9 5.630 -2.809 -5.434 1.00 0.00 C ATOM 143 CE2 PHE A 9 5.675 -5.005 -4.509 1.00 0.00 C ATOM 144 CZ PHE A 9 5.618 -4.175 -5.609 1.00 0.00 C ATOM 0 H PHE A 9 4.585 -0.563 -2.720 1.00 0.00 H new ATOM 0 HA PHE A 9 3.781 -2.911 -1.080 1.00 0.00 H new ATOM 0 HB2 PHE A 9 6.522 -1.656 -1.617 1.00 0.00 H new ATOM 0 HB3 PHE A 9 6.219 -3.240 -0.932 1.00 0.00 H new ATOM 0 HD1 PHE A 9 5.711 -1.204 -4.037 1.00 0.00 H new ATOM 0 HD2 PHE A 9 5.786 -5.127 -2.382 1.00 0.00 H new ATOM 0 HE1 PHE A 9 5.585 -2.155 -6.292 1.00 0.00 H new ATOM 0 HE2 PHE A 9 5.666 -6.077 -4.642 1.00 0.00 H new ATOM 0 HZ PHE A 9 5.564 -4.594 -6.603 1.00 0.00 H new ATOM 154 N GLN A 10 4.425 -2.130 1.191 1.00 0.00 N ATOM 155 CA GLN A 10 4.468 -1.650 2.606 1.00 0.00 C ATOM 156 C GLN A 10 5.621 -0.675 2.903 1.00 0.00 C ATOM 157 O GLN A 10 5.590 0.019 3.901 1.00 0.00 O ATOM 158 CB GLN A 10 4.578 -2.883 3.546 1.00 0.00 C ATOM 159 CG GLN A 10 3.690 -4.077 3.068 1.00 0.00 C ATOM 160 CD GLN A 10 2.306 -3.601 2.596 1.00 0.00 C ATOM 161 OE1 GLN A 10 1.946 -3.826 1.363 1.00 0.00 O flip ATOM 162 NE2 GLN A 10 1.544 -3.024 3.342 1.00 0.00 N flip ATOM 0 H GLN A 10 4.337 -3.142 1.102 1.00 0.00 H new ATOM 0 HA GLN A 10 3.548 -1.091 2.779 1.00 0.00 H new ATOM 0 HB2 GLN A 10 5.618 -3.205 3.598 1.00 0.00 H new ATOM 0 HB3 GLN A 10 4.283 -2.595 4.555 1.00 0.00 H new ATOM 0 HG2 GLN A 10 4.192 -4.601 2.255 1.00 0.00 H new ATOM 0 HG3 GLN A 10 3.571 -4.792 3.883 1.00 0.00 H new ATOM 0 HE21 GLN A 10 1.816 -2.843 4.308 1.00 0.00 H new ATOM 0 HE22 GLN A 10 0.631 -2.720 3.003 1.00 0.00 H new ATOM 171 N HIS A 11 6.598 -0.658 2.032 1.00 0.00 N ATOM 172 CA HIS A 11 7.776 0.245 2.197 1.00 0.00 C ATOM 173 C HIS A 11 7.480 1.569 1.486 1.00 0.00 C ATOM 174 O HIS A 11 7.528 2.624 2.090 1.00 0.00 O ATOM 175 CB HIS A 11 9.016 -0.417 1.575 1.00 0.00 C ATOM 176 CG HIS A 11 9.413 -1.647 2.395 1.00 0.00 C ATOM 177 ND1 HIS A 11 10.451 -1.724 3.160 1.00 0.00 N ATOM 178 CD2 HIS A 11 8.809 -2.888 2.513 1.00 0.00 C ATOM 179 CE1 HIS A 11 10.502 -2.896 3.710 1.00 0.00 C ATOM 180 NE2 HIS A 11 9.500 -3.653 3.335 1.00 0.00 N ATOM 0 H HIS A 11 6.628 -1.244 1.198 1.00 0.00 H new ATOM 0 HA HIS A 11 7.965 0.430 3.254 1.00 0.00 H new ATOM 0 HB2 HIS A 11 8.807 -0.707 0.545 1.00 0.00 H new ATOM 0 HB3 HIS A 11 9.842 0.293 1.545 1.00 0.00 H new ATOM 0 HD2 HIS A 11 7.903 -3.186 2.005 1.00 0.00 H new ATOM 0 HE1 HIS A 11 11.276 -3.211 4.394 1.00 0.00 H new ATOM 0 HE2 HIS A 11 9.301 -4.613 3.615 1.00 0.00 H new ATOM 188 N LEU A 12 7.179 1.457 0.217 1.00 0.00 N ATOM 189 CA LEU A 12 6.866 2.659 -0.614 1.00 0.00 C ATOM 190 C LEU A 12 5.351 2.893 -0.689 1.00 0.00 C ATOM 191 O LEU A 12 4.731 2.810 -1.731 1.00 0.00 O ATOM 192 CB LEU A 12 7.468 2.460 -2.037 1.00 0.00 C ATOM 193 CG LEU A 12 7.023 1.110 -2.693 1.00 0.00 C ATOM 194 CD1 LEU A 12 6.655 1.355 -4.183 1.00 0.00 C ATOM 195 CD2 LEU A 12 8.190 0.099 -2.620 1.00 0.00 C ATOM 0 H LEU A 12 7.136 0.570 -0.285 1.00 0.00 H new ATOM 0 HA LEU A 12 7.309 3.542 -0.154 1.00 0.00 H new ATOM 0 HB2 LEU A 12 7.163 3.289 -2.676 1.00 0.00 H new ATOM 0 HB3 LEU A 12 8.556 2.489 -1.975 1.00 0.00 H new ATOM 0 HG LEU A 12 6.157 0.715 -2.162 1.00 0.00 H new ATOM 0 HD11 LEU A 12 6.345 0.415 -4.640 1.00 0.00 H new ATOM 0 HD12 LEU A 12 5.838 2.074 -4.243 1.00 0.00 H new ATOM 0 HD13 LEU A 12 7.523 1.747 -4.712 1.00 0.00 H new ATOM 0 HD21 LEU A 12 7.885 -0.843 -3.076 1.00 0.00 H new ATOM 0 HD22 LEU A 12 9.051 0.498 -3.155 1.00 0.00 H new ATOM 0 HD23 LEU A 12 8.458 -0.073 -1.578 1.00 0.00 H new ATOM 207 N ASP A 13 4.809 3.180 0.465 1.00 0.00 N ATOM 208 CA ASP A 13 3.344 3.446 0.593 1.00 0.00 C ATOM 209 C ASP A 13 3.132 4.927 0.249 1.00 0.00 C ATOM 210 O ASP A 13 2.991 5.776 1.107 1.00 0.00 O ATOM 211 CB ASP A 13 2.888 3.123 2.054 1.00 0.00 C ATOM 212 CG ASP A 13 3.993 3.468 3.073 1.00 0.00 C ATOM 213 OD1 ASP A 13 4.828 2.603 3.282 1.00 0.00 O ATOM 214 OD2 ASP A 13 3.944 4.574 3.584 1.00 0.00 O ATOM 0 H ASP A 13 5.329 3.243 1.340 1.00 0.00 H new ATOM 0 HA ASP A 13 2.752 2.823 -0.078 1.00 0.00 H new ATOM 0 HB2 ASP A 13 1.985 3.686 2.289 1.00 0.00 H new ATOM 0 HB3 ASP A 13 2.634 2.066 2.133 1.00 0.00 H new ATOM 219 N ASP A 14 3.115 5.168 -1.037 1.00 0.00 N ATOM 220 CA ASP A 14 2.930 6.539 -1.603 1.00 0.00 C ATOM 221 C ASP A 14 1.443 6.877 -1.816 1.00 0.00 C ATOM 222 O ASP A 14 1.099 7.719 -2.623 1.00 0.00 O ATOM 223 CB ASP A 14 3.705 6.586 -2.936 1.00 0.00 C ATOM 224 CG ASP A 14 3.372 5.338 -3.787 1.00 0.00 C ATOM 225 OD1 ASP A 14 2.236 5.262 -4.231 1.00 0.00 O ATOM 226 OD2 ASP A 14 4.270 4.528 -3.942 1.00 0.00 O ATOM 0 H ASP A 14 3.226 4.442 -1.745 1.00 0.00 H new ATOM 0 HA ASP A 14 3.310 7.285 -0.905 1.00 0.00 H new ATOM 0 HB2 ASP A 14 3.445 7.491 -3.485 1.00 0.00 H new ATOM 0 HB3 ASP A 14 4.777 6.628 -2.742 1.00 0.00 H new ATOM 231 N CYS A 15 0.606 6.200 -1.074 1.00 0.00 N ATOM 232 CA CYS A 15 -0.862 6.418 -1.169 1.00 0.00 C ATOM 233 C CYS A 15 -1.252 7.747 -0.528 1.00 0.00 C ATOM 234 O CYS A 15 -0.489 8.320 0.228 1.00 0.00 O ATOM 235 CB CYS A 15 -1.542 5.260 -0.463 1.00 0.00 C ATOM 236 SG CYS A 15 -0.901 3.619 -0.862 1.00 0.00 S ATOM 0 H CYS A 15 0.887 5.493 -0.395 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.174 6.461 -2.213 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.456 5.413 0.613 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.605 5.284 -0.704 1.00 0.00 H new ATOM 241 N CYS A 16 -2.437 8.196 -0.854 1.00 0.00 N ATOM 242 CA CYS A 16 -2.936 9.482 -0.287 1.00 0.00 C ATOM 243 C CYS A 16 -3.181 9.206 1.201 1.00 0.00 C ATOM 244 O CYS A 16 -2.987 10.058 2.046 1.00 0.00 O ATOM 245 CB CYS A 16 -4.239 9.883 -1.006 1.00 0.00 C ATOM 246 SG CYS A 16 -4.535 11.662 -1.141 1.00 0.00 S ATOM 0 H CYS A 16 -3.081 7.725 -1.490 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.232 10.304 -0.417 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.226 9.457 -2.009 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -5.079 9.431 -0.478 1.00 0.00 H new ATOM 251 N SER A 17 -3.606 7.991 1.448 1.00 0.00 N ATOM 252 CA SER A 17 -3.895 7.506 2.821 1.00 0.00 C ATOM 253 C SER A 17 -2.545 7.111 3.462 1.00 0.00 C ATOM 254 O SER A 17 -2.459 6.886 4.654 1.00 0.00 O ATOM 255 CB SER A 17 -4.828 6.296 2.705 1.00 0.00 C ATOM 256 OG SER A 17 -4.076 5.320 1.994 1.00 0.00 O ATOM 0 H SER A 17 -3.768 7.294 0.721 1.00 0.00 H new ATOM 0 HA SER A 17 -4.379 8.263 3.438 1.00 0.00 H new ATOM 0 HB2 SER A 17 -5.122 5.929 3.688 1.00 0.00 H new ATOM 0 HB3 SER A 17 -5.744 6.553 2.173 1.00 0.00 H new ATOM 0 HG SER A 17 -4.660 4.858 1.357 1.00 0.00 H new ATOM 262 N ARG A 18 -1.538 7.045 2.616 1.00 0.00 N ATOM 263 CA ARG A 18 -0.144 6.681 3.019 1.00 0.00 C ATOM 264 C ARG A 18 -0.116 5.268 3.628 1.00 0.00 C ATOM 265 O ARG A 18 0.800 4.910 4.344 1.00 0.00 O ATOM 266 CB ARG A 18 0.366 7.754 4.042 1.00 0.00 C ATOM 267 CG ARG A 18 1.579 8.509 3.454 1.00 0.00 C ATOM 268 CD ARG A 18 2.842 7.646 3.601 1.00 0.00 C ATOM 269 NE ARG A 18 3.795 8.017 2.513 1.00 0.00 N ATOM 270 CZ ARG A 18 4.917 8.615 2.808 1.00 0.00 C ATOM 271 NH1 ARG A 18 5.910 7.906 3.267 1.00 0.00 N ATOM 272 NH2 ARG A 18 5.004 9.906 2.632 1.00 0.00 N ATOM 0 H ARG A 18 -1.636 7.238 1.619 1.00 0.00 H new ATOM 0 HA ARG A 18 0.513 6.670 2.149 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -0.434 8.458 4.273 1.00 0.00 H new ATOM 0 HB3 ARG A 18 0.646 7.272 4.978 1.00 0.00 H new ATOM 0 HG2 ARG A 18 1.403 8.738 2.403 1.00 0.00 H new ATOM 0 HG3 ARG A 18 1.714 9.460 3.970 1.00 0.00 H new ATOM 0 HD2 ARG A 18 3.300 7.807 4.577 1.00 0.00 H new ATOM 0 HD3 ARG A 18 2.588 6.588 3.538 1.00 0.00 H new ATOM 0 HE ARG A 18 3.570 7.804 1.541 1.00 0.00 H new ATOM 0 HH11 ARG A 18 5.803 6.899 3.391 1.00 0.00 H new ATOM 0 HH12 ARG A 18 6.794 8.358 3.502 1.00 0.00 H new ATOM 0 HH21 ARG A 18 4.205 10.426 2.271 1.00 0.00 H new ATOM 0 HH22 ARG A 18 5.871 10.394 2.856 1.00 0.00 H new ATOM 286 N LYS A 19 -1.138 4.514 3.304 1.00 0.00 N ATOM 287 CA LYS A 19 -1.285 3.120 3.800 1.00 0.00 C ATOM 288 C LYS A 19 -1.547 2.146 2.645 1.00 0.00 C ATOM 289 O LYS A 19 -2.339 2.426 1.766 1.00 0.00 O ATOM 290 CB LYS A 19 -2.452 3.109 4.781 1.00 0.00 C ATOM 291 CG LYS A 19 -1.962 3.485 6.193 1.00 0.00 C ATOM 292 CD LYS A 19 -3.177 3.876 7.060 1.00 0.00 C ATOM 293 CE LYS A 19 -2.690 4.446 8.403 1.00 0.00 C ATOM 294 NZ LYS A 19 -2.277 5.868 8.231 1.00 0.00 N ATOM 0 H LYS A 19 -1.897 4.822 2.697 1.00 0.00 H new ATOM 0 HA LYS A 19 -0.365 2.796 4.287 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -3.218 3.812 4.454 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -2.913 2.121 4.799 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -1.433 2.645 6.644 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -1.256 4.314 6.138 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -3.786 4.615 6.539 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -3.810 3.005 7.231 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -3.484 4.376 9.147 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -1.852 3.857 8.775 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -1.467 6.072 8.851 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -2.005 6.033 7.241 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -3.070 6.493 8.481 1.00 0.00 H new ATOM 308 N CYS A 20 -0.859 1.034 2.699 1.00 0.00 N ATOM 309 CA CYS A 20 -0.982 -0.031 1.677 1.00 0.00 C ATOM 310 C CYS A 20 -1.392 -1.303 2.425 1.00 0.00 C ATOM 311 O CYS A 20 -0.755 -1.667 3.395 1.00 0.00 O ATOM 312 CB CYS A 20 0.375 -0.161 1.010 1.00 0.00 C ATOM 313 SG CYS A 20 0.896 1.305 0.087 1.00 0.00 S ATOM 0 H CYS A 20 -0.193 0.820 3.442 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.723 0.175 0.905 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.122 -0.380 1.773 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.353 -1.014 0.332 1.00 0.00 H new ATOM 318 N ASN A 21 -2.440 -1.945 1.970 1.00 0.00 N ATOM 319 CA ASN A 21 -2.904 -3.193 2.652 1.00 0.00 C ATOM 320 C ASN A 21 -2.073 -4.441 2.286 1.00 0.00 C ATOM 321 O ASN A 21 -1.044 -4.356 1.644 1.00 0.00 O ATOM 322 CB ASN A 21 -4.399 -3.401 2.297 1.00 0.00 C ATOM 323 CG ASN A 21 -4.557 -3.737 0.816 1.00 0.00 C ATOM 324 OD1 ASN A 21 -4.787 -4.868 0.439 1.00 0.00 O ATOM 325 ND2 ASN A 21 -4.439 -2.778 -0.055 1.00 0.00 N ATOM 0 H ASN A 21 -2.992 -1.661 1.160 1.00 0.00 H new ATOM 0 HA ASN A 21 -2.769 -3.067 3.726 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -4.814 -4.205 2.904 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -4.964 -2.499 2.533 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -4.540 -2.978 -1.050 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -4.246 -1.826 0.257 1.00 0.00 H new ATOM 332 N ARG A 22 -2.587 -5.559 2.727 1.00 0.00 N ATOM 333 CA ARG A 22 -1.976 -6.902 2.516 1.00 0.00 C ATOM 334 C ARG A 22 -1.690 -7.314 1.066 1.00 0.00 C ATOM 335 O ARG A 22 -0.783 -8.086 0.826 1.00 0.00 O ATOM 336 CB ARG A 22 -2.904 -7.946 3.173 1.00 0.00 C ATOM 337 CG ARG A 22 -4.364 -7.784 2.666 1.00 0.00 C ATOM 338 CD ARG A 22 -5.157 -9.086 2.900 1.00 0.00 C ATOM 339 NE ARG A 22 -5.140 -9.420 4.356 1.00 0.00 N ATOM 340 CZ ARG A 22 -6.035 -8.904 5.155 1.00 0.00 C ATOM 341 NH1 ARG A 22 -5.889 -7.671 5.555 1.00 0.00 N ATOM 342 NH2 ARG A 22 -7.046 -9.640 5.527 1.00 0.00 N ATOM 0 H ARG A 22 -3.458 -5.593 3.256 1.00 0.00 H new ATOM 0 HA ARG A 22 -0.986 -6.849 2.970 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -2.546 -8.950 2.948 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -2.876 -7.833 4.257 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -4.847 -6.957 3.186 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -4.363 -7.536 1.605 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -6.184 -8.967 2.555 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -4.719 -9.901 2.323 1.00 0.00 H new ATOM 0 HE ARG A 22 -4.429 -10.051 4.726 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -5.085 -7.126 5.244 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -6.579 -7.252 6.179 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -7.127 -10.601 5.194 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -7.755 -9.255 6.151 1.00 0.00 H new ATOM 356 N PHE A 23 -2.459 -6.796 0.143 1.00 0.00 N ATOM 357 CA PHE A 23 -2.266 -7.137 -1.294 1.00 0.00 C ATOM 358 C PHE A 23 -1.271 -6.170 -1.946 1.00 0.00 C ATOM 359 O PHE A 23 -1.229 -6.057 -3.156 1.00 0.00 O ATOM 360 CB PHE A 23 -3.636 -7.048 -1.977 1.00 0.00 C ATOM 361 CG PHE A 23 -4.678 -7.960 -1.295 1.00 0.00 C ATOM 362 CD1 PHE A 23 -4.414 -9.299 -1.056 1.00 0.00 C ATOM 363 CD2 PHE A 23 -5.904 -7.445 -0.915 1.00 0.00 C ATOM 364 CE1 PHE A 23 -5.358 -10.102 -0.450 1.00 0.00 C ATOM 365 CE2 PHE A 23 -6.847 -8.248 -0.309 1.00 0.00 C ATOM 366 CZ PHE A 23 -6.575 -9.578 -0.076 1.00 0.00 C ATOM 0 H PHE A 23 -3.221 -6.144 0.329 1.00 0.00 H new ATOM 0 HA PHE A 23 -1.857 -8.142 -1.397 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -3.987 -6.016 -1.955 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -3.538 -7.329 -3.026 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -3.462 -9.717 -1.346 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -6.125 -6.403 -1.095 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -5.142 -11.144 -0.268 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -7.800 -7.833 -0.017 1.00 0.00 H new ATOM 0 HZ PHE A 23 -7.314 -10.207 0.398 1.00 0.00 H new ATOM 376 N ASN A 24 -0.496 -5.509 -1.117 1.00 0.00 N ATOM 377 CA ASN A 24 0.523 -4.525 -1.602 1.00 0.00 C ATOM 378 C ASN A 24 -0.148 -3.560 -2.584 1.00 0.00 C ATOM 379 O ASN A 24 0.362 -3.240 -3.639 1.00 0.00 O ATOM 380 CB ASN A 24 1.683 -5.298 -2.270 1.00 0.00 C ATOM 381 CG ASN A 24 2.524 -5.957 -1.175 1.00 0.00 C ATOM 382 OD1 ASN A 24 3.621 -5.532 -0.871 1.00 0.00 O ATOM 383 ND2 ASN A 24 2.040 -7.001 -0.559 1.00 0.00 N ATOM 0 H ASN A 24 -0.529 -5.614 -0.103 1.00 0.00 H new ATOM 0 HA ASN A 24 0.929 -3.943 -0.775 1.00 0.00 H new ATOM 0 HB2 ASN A 24 1.292 -6.053 -2.952 1.00 0.00 H new ATOM 0 HB3 ASN A 24 2.297 -4.620 -2.863 1.00 0.00 H new ATOM 0 HD21 ASN A 24 2.582 -7.457 0.175 1.00 0.00 H new ATOM 0 HD22 ASN A 24 1.119 -7.361 -0.811 1.00 0.00 H new ATOM 390 N LYS A 25 -1.309 -3.152 -2.145 1.00 0.00 N ATOM 391 CA LYS A 25 -2.187 -2.206 -2.884 1.00 0.00 C ATOM 392 C LYS A 25 -2.462 -1.056 -1.910 1.00 0.00 C ATOM 393 O LYS A 25 -2.218 -1.210 -0.730 1.00 0.00 O ATOM 394 CB LYS A 25 -3.472 -2.938 -3.255 1.00 0.00 C ATOM 395 CG LYS A 25 -3.318 -3.607 -4.633 1.00 0.00 C ATOM 396 CD LYS A 25 -4.703 -4.107 -5.086 1.00 0.00 C ATOM 397 CE LYS A 25 -4.656 -4.500 -6.570 1.00 0.00 C ATOM 398 NZ LYS A 25 -6.038 -4.775 -7.050 1.00 0.00 N ATOM 0 H LYS A 25 -1.701 -3.456 -1.254 1.00 0.00 H new ATOM 0 HA LYS A 25 -1.740 -1.828 -3.804 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -3.703 -3.690 -2.500 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -4.307 -2.238 -3.273 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -2.915 -2.898 -5.356 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -2.615 -4.438 -4.575 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -5.005 -4.963 -4.483 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -5.449 -3.328 -4.930 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -4.208 -3.698 -7.156 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -4.030 -5.382 -6.705 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -6.010 -5.042 -8.055 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -6.449 -5.554 -6.497 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -6.622 -3.922 -6.934 1.00 0.00 H new ATOM 412 N CYS A 26 -2.957 0.055 -2.394 1.00 0.00 N ATOM 413 CA CYS A 26 -3.234 1.198 -1.475 1.00 0.00 C ATOM 414 C CYS A 26 -4.550 1.043 -0.708 1.00 0.00 C ATOM 415 O CYS A 26 -5.301 0.107 -0.910 1.00 0.00 O ATOM 416 CB CYS A 26 -3.259 2.487 -2.297 1.00 0.00 C ATOM 417 SG CYS A 26 -1.658 3.224 -2.693 1.00 0.00 S ATOM 0 H CYS A 26 -3.179 0.219 -3.376 1.00 0.00 H new ATOM 0 HA CYS A 26 -2.442 1.226 -0.727 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -3.782 2.285 -3.232 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -3.849 3.226 -1.755 1.00 0.00 H new ATOM 422 N VAL A 27 -4.760 2.000 0.158 1.00 0.00 N ATOM 423 CA VAL A 27 -5.978 2.057 1.023 1.00 0.00 C ATOM 424 C VAL A 27 -6.721 3.394 0.786 1.00 0.00 C ATOM 425 O VAL A 27 -7.897 3.424 1.107 1.00 0.00 O ATOM 426 CB VAL A 27 -5.500 1.904 2.499 1.00 0.00 C ATOM 427 CG1 VAL A 27 -6.689 1.995 3.484 1.00 0.00 C ATOM 428 CG2 VAL A 27 -4.823 0.520 2.672 1.00 0.00 C ATOM 429 OXT VAL A 27 -6.085 4.315 0.295 1.00 0.00 O ATOM 0 H VAL A 27 -4.112 2.774 0.306 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.682 1.259 0.787 1.00 0.00 H new ATOM 0 HB VAL A 27 -4.800 2.711 2.716 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -6.325 1.885 4.505 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -7.178 2.963 3.376 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -7.404 1.201 3.266 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -4.486 0.406 3.702 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -5.539 -0.267 2.435 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -3.968 0.447 2.000 1.00 0.00 H new TER 439 VAL A 27