USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=7 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= -1.36! C(o=-3.8!,f=-1.5!) USER MOD Set 1.2: A 24 ASN :FLIP amide:sc= -0.161 F(o=-7.3,f=-1.5) USER MOD Single : A 1 CYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 HYP OD1 : rot 15:sc= 0.55 USER MOD Single : A 5 ASN : amide:sc= -1.29 K(o=-1.3,f=-3.2!) USER MOD Single : A 6 GLN : amide:sc= -0.924 K(o=-0.92,f=-2.2!) USER MOD Single : A 7 LYS NZ :NH3+ -121:sc= 1.17 (180deg=-0.453) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 17 SER OG : rot -157:sc= 1.21 USER MOD Single : A 19 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.0581) USER MOD Single : A 21 ASN : amide:sc= -0.0297 K(o=-0.03,f=-9.3!) USER MOD Single : A 25 LYS NZ :NH3+ 153:sc= 1.24 (180deg=0.0672) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -0.573 12.593 -4.724 1.00 0.00 N ATOM 2 CA CYS A 1 -1.051 11.541 -3.785 1.00 0.00 C ATOM 3 C CYS A 1 -1.562 10.374 -4.652 1.00 0.00 C ATOM 4 O CYS A 1 -2.361 10.579 -5.546 1.00 0.00 O ATOM 5 CB CYS A 1 -2.169 12.155 -2.898 1.00 0.00 C ATOM 6 SG CYS A 1 -3.914 11.825 -3.249 1.00 0.00 S ATOM 0 H1 CYS A 1 -0.216 13.406 -4.182 1.00 0.00 H new ATOM 0 H2 CYS A 1 0.191 12.209 -5.316 1.00 0.00 H new ATOM 0 H3 CYS A 1 -1.360 12.900 -5.331 1.00 0.00 H new ATOM 0 HA CYS A 1 -0.270 11.173 -3.120 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -1.981 11.830 -1.875 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -2.037 13.237 -2.919 1.00 0.00 H new ATOM 13 N ARG A 2 -1.089 9.184 -4.362 1.00 0.00 N ATOM 14 CA ARG A 2 -1.508 7.973 -5.141 1.00 0.00 C ATOM 15 C ARG A 2 -2.880 7.491 -4.649 1.00 0.00 C ATOM 16 O ARG A 2 -3.085 7.323 -3.465 1.00 0.00 O ATOM 17 CB ARG A 2 -0.419 6.887 -4.949 1.00 0.00 C ATOM 18 CG ARG A 2 -0.659 5.666 -5.878 1.00 0.00 C ATOM 19 CD ARG A 2 0.433 5.580 -6.970 1.00 0.00 C ATOM 20 NE ARG A 2 -0.100 6.203 -8.219 1.00 0.00 N ATOM 21 CZ ARG A 2 0.292 5.760 -9.385 1.00 0.00 C ATOM 22 NH1 ARG A 2 1.466 6.113 -9.831 1.00 0.00 N ATOM 23 NH2 ARG A 2 -0.503 4.981 -10.063 1.00 0.00 N ATOM 0 H ARG A 2 -0.424 8.998 -3.611 1.00 0.00 H new ATOM 0 HA ARG A 2 -1.605 8.201 -6.202 1.00 0.00 H new ATOM 0 HB2 ARG A 2 0.562 7.314 -5.155 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -0.411 6.558 -3.910 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -0.661 4.750 -5.288 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -1.640 5.747 -6.345 1.00 0.00 H new ATOM 0 HD2 ARG A 2 1.336 6.096 -6.645 1.00 0.00 H new ATOM 0 HD3 ARG A 2 0.707 4.541 -7.151 1.00 0.00 H new ATOM 0 HE ARG A 2 -0.768 6.972 -8.162 1.00 0.00 H new ATOM 0 HH11 ARG A 2 2.061 6.725 -9.272 1.00 0.00 H new ATOM 0 HH12 ARG A 2 1.789 5.777 -10.738 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -1.414 4.726 -9.682 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -0.214 4.626 -10.974 1.00 0.00 H new ATOM 37 N ILE A 3 -3.782 7.280 -5.572 1.00 0.00 N ATOM 38 CA ILE A 3 -5.159 6.815 -5.226 1.00 0.00 C ATOM 39 C ILE A 3 -5.190 5.469 -4.450 1.00 0.00 C ATOM 40 O ILE A 3 -4.279 4.674 -4.586 1.00 0.00 O ATOM 41 CB ILE A 3 -5.952 6.701 -6.553 1.00 0.00 C ATOM 42 CG1 ILE A 3 -5.239 5.710 -7.521 1.00 0.00 C ATOM 43 CG2 ILE A 3 -6.073 8.109 -7.209 1.00 0.00 C ATOM 44 CD1 ILE A 3 -6.068 5.519 -8.800 1.00 0.00 C ATOM 0 H ILE A 3 -3.619 7.413 -6.570 1.00 0.00 H new ATOM 0 HA ILE A 3 -5.609 7.540 -4.548 1.00 0.00 H new ATOM 0 HB ILE A 3 -6.951 6.319 -6.344 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -4.249 6.089 -7.775 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -5.095 4.749 -7.027 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -6.631 8.029 -8.142 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -6.596 8.783 -6.530 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -5.077 8.502 -7.414 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -5.556 4.824 -9.465 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -7.048 5.118 -8.542 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -6.189 6.479 -9.302 1.00 0.00 H new HETATM 56 N HYP A 4 -6.226 5.255 -3.661 1.00 0.00 N HETATM 57 CA HYP A 4 -6.530 3.925 -3.054 1.00 0.00 C HETATM 58 C HYP A 4 -6.489 2.763 -4.054 1.00 0.00 C HETATM 59 O HYP A 4 -6.658 2.963 -5.241 1.00 0.00 O HETATM 60 CB HYP A 4 -7.912 4.060 -2.412 1.00 0.00 C HETATM 61 CG HYP A 4 -8.169 5.582 -2.292 1.00 0.00 C HETATM 62 CD HYP A 4 -7.214 6.300 -3.270 1.00 0.00 C HETATM 63 OD1 HYP A 4 -7.697 5.925 -0.995 1.00 0.00 O HETATM 0 HD23 HYP A 4 -6.725 7.151 -2.795 1.00 0.00 H new HETATM 0 HD22 HYP A 4 -7.750 6.684 -4.138 1.00 0.00 H new HETATM 0 HG HYP A 4 -9.211 5.840 -2.480 1.00 0.00 H new HETATM 0 HD1 HYP A 4 -7.143 5.196 -0.645 1.00 0.00 H new HETATM 0 HB3 HYP A 4 -8.677 3.580 -3.023 1.00 0.00 H new HETATM 0 HB2 HYP A 4 -7.938 3.580 -1.434 1.00 0.00 H new HETATM 0 HA HYP A 4 -5.761 3.672 -2.324 1.00 0.00 H new ATOM 71 N ASN A 5 -6.265 1.595 -3.504 1.00 0.00 N ATOM 72 CA ASN A 5 -6.173 0.292 -4.245 1.00 0.00 C ATOM 73 C ASN A 5 -4.978 0.215 -5.214 1.00 0.00 C ATOM 74 O ASN A 5 -4.653 -0.860 -5.677 1.00 0.00 O ATOM 75 CB ASN A 5 -7.533 0.038 -5.022 1.00 0.00 C ATOM 76 CG ASN A 5 -7.530 0.343 -6.540 1.00 0.00 C ATOM 77 OD1 ASN A 5 -6.807 1.169 -7.058 1.00 0.00 O ATOM 78 ND2 ASN A 5 -8.351 -0.330 -7.299 1.00 0.00 N ATOM 0 H ASN A 5 -6.133 1.486 -2.498 1.00 0.00 H new ATOM 0 HA ASN A 5 -6.004 -0.488 -3.503 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -7.814 -1.006 -4.885 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -8.311 0.642 -4.554 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -8.375 -0.156 -8.304 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -8.969 -1.030 -6.887 1.00 0.00 H new ATOM 85 N GLN A 6 -4.349 1.331 -5.499 1.00 0.00 N ATOM 86 CA GLN A 6 -3.182 1.323 -6.434 1.00 0.00 C ATOM 87 C GLN A 6 -2.038 0.515 -5.819 1.00 0.00 C ATOM 88 O GLN A 6 -1.739 0.660 -4.650 1.00 0.00 O ATOM 89 CB GLN A 6 -2.736 2.778 -6.686 1.00 0.00 C ATOM 90 CG GLN A 6 -1.578 2.835 -7.707 1.00 0.00 C ATOM 91 CD GLN A 6 -1.996 2.203 -9.040 1.00 0.00 C ATOM 92 OE1 GLN A 6 -1.668 1.071 -9.335 1.00 0.00 O ATOM 93 NE2 GLN A 6 -2.721 2.902 -9.870 1.00 0.00 N ATOM 0 H GLN A 6 -4.595 2.247 -5.123 1.00 0.00 H new ATOM 0 HA GLN A 6 -3.463 0.862 -7.381 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -3.579 3.362 -7.055 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -2.420 3.233 -5.747 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -1.280 3.871 -7.868 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -0.709 2.312 -7.308 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -2.999 3.853 -9.628 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -3.009 2.497 -10.761 1.00 0.00 H new ATOM 102 N LYS A 7 -1.433 -0.310 -6.635 1.00 0.00 N ATOM 103 CA LYS A 7 -0.307 -1.151 -6.144 1.00 0.00 C ATOM 104 C LYS A 7 0.845 -0.309 -5.554 1.00 0.00 C ATOM 105 O LYS A 7 1.443 0.526 -6.203 1.00 0.00 O ATOM 106 CB LYS A 7 0.183 -2.036 -7.329 1.00 0.00 C ATOM 107 CG LYS A 7 0.959 -1.240 -8.406 1.00 0.00 C ATOM 108 CD LYS A 7 2.477 -1.431 -8.175 1.00 0.00 C ATOM 109 CE LYS A 7 3.260 -0.412 -9.019 1.00 0.00 C ATOM 110 NZ LYS A 7 3.112 0.953 -8.437 1.00 0.00 N ATOM 0 H LYS A 7 -1.672 -0.436 -7.619 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.659 -1.778 -5.325 1.00 0.00 H new ATOM 0 HB2 LYS A 7 0.823 -2.829 -6.941 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -0.677 -2.519 -7.793 1.00 0.00 H new ATOM 0 HG2 LYS A 7 0.683 -1.586 -9.402 1.00 0.00 H new ATOM 0 HG3 LYS A 7 0.700 -0.183 -8.353 1.00 0.00 H new ATOM 0 HD2 LYS A 7 2.713 -1.302 -7.119 1.00 0.00 H new ATOM 0 HD3 LYS A 7 2.771 -2.445 -8.446 1.00 0.00 H new ATOM 0 HE2 LYS A 7 4.314 -0.689 -9.054 1.00 0.00 H new ATOM 0 HE3 LYS A 7 2.894 -0.420 -10.046 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 2.689 1.588 -9.144 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 2.497 0.908 -7.599 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 4.047 1.316 -8.161 1.00 0.00 H new ATOM 124 N CYS A 8 1.084 -0.576 -4.299 1.00 0.00 N ATOM 125 CA CYS A 8 2.153 0.105 -3.511 1.00 0.00 C ATOM 126 C CYS A 8 2.796 -0.940 -2.588 1.00 0.00 C ATOM 127 O CYS A 8 2.694 -2.125 -2.848 1.00 0.00 O ATOM 128 CB CYS A 8 1.500 1.246 -2.719 1.00 0.00 C ATOM 129 SG CYS A 8 0.082 0.876 -1.656 1.00 0.00 S ATOM 0 H CYS A 8 0.559 -1.269 -3.765 1.00 0.00 H new ATOM 0 HA CYS A 8 2.931 0.529 -4.145 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.271 1.696 -2.094 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.186 2.006 -3.435 1.00 0.00 H new ATOM 134 N PHE A 9 3.439 -0.487 -1.540 1.00 0.00 N ATOM 135 CA PHE A 9 4.094 -1.434 -0.587 1.00 0.00 C ATOM 136 C PHE A 9 4.038 -0.901 0.843 1.00 0.00 C ATOM 137 O PHE A 9 3.977 0.292 1.073 1.00 0.00 O ATOM 138 CB PHE A 9 5.571 -1.640 -1.013 1.00 0.00 C ATOM 139 CG PHE A 9 5.770 -3.105 -1.435 1.00 0.00 C ATOM 140 CD1 PHE A 9 5.471 -3.508 -2.725 1.00 0.00 C ATOM 141 CD2 PHE A 9 6.246 -4.040 -0.532 1.00 0.00 C ATOM 142 CE1 PHE A 9 5.643 -4.823 -3.105 1.00 0.00 C ATOM 143 CE2 PHE A 9 6.419 -5.356 -0.912 1.00 0.00 C ATOM 144 CZ PHE A 9 6.117 -5.747 -2.200 1.00 0.00 C ATOM 0 H PHE A 9 3.538 0.500 -1.304 1.00 0.00 H new ATOM 0 HA PHE A 9 3.560 -2.384 -0.614 1.00 0.00 H new ATOM 0 HB2 PHE A 9 5.821 -0.973 -1.838 1.00 0.00 H new ATOM 0 HB3 PHE A 9 6.239 -1.392 -0.188 1.00 0.00 H new ATOM 0 HD1 PHE A 9 5.100 -2.788 -3.439 1.00 0.00 H new ATOM 0 HD2 PHE A 9 6.484 -3.738 0.477 1.00 0.00 H new ATOM 0 HE1 PHE A 9 5.406 -5.128 -4.113 1.00 0.00 H new ATOM 0 HE2 PHE A 9 6.791 -6.079 -0.201 1.00 0.00 H new ATOM 0 HZ PHE A 9 6.252 -6.776 -2.498 1.00 0.00 H new ATOM 154 N GLN A 10 4.061 -1.835 1.759 1.00 0.00 N ATOM 155 CA GLN A 10 4.019 -1.518 3.216 1.00 0.00 C ATOM 156 C GLN A 10 5.169 -0.572 3.585 1.00 0.00 C ATOM 157 O GLN A 10 5.061 0.221 4.500 1.00 0.00 O ATOM 158 CB GLN A 10 4.135 -2.837 4.050 1.00 0.00 C ATOM 159 CG GLN A 10 5.051 -3.892 3.356 1.00 0.00 C ATOM 160 CD GLN A 10 4.264 -4.808 2.396 1.00 0.00 C ATOM 161 OE1 GLN A 10 3.040 -4.510 2.046 1.00 0.00 O flip ATOM 162 NE2 GLN A 10 4.767 -5.819 1.948 1.00 0.00 N flip ATOM 0 H GLN A 10 4.109 -2.832 1.550 1.00 0.00 H new ATOM 0 HA GLN A 10 3.071 -1.030 3.442 1.00 0.00 H new ATOM 0 HB2 GLN A 10 4.533 -2.607 5.038 1.00 0.00 H new ATOM 0 HB3 GLN A 10 3.142 -3.261 4.197 1.00 0.00 H new ATOM 0 HG2 GLN A 10 5.838 -3.379 2.802 1.00 0.00 H new ATOM 0 HG3 GLN A 10 5.541 -4.501 4.116 1.00 0.00 H new ATOM 0 HE21 GLN A 10 5.721 -6.072 2.207 1.00 0.00 H new ATOM 0 HE22 GLN A 10 4.236 -6.415 1.313 1.00 0.00 H new ATOM 171 N HIS A 11 6.235 -0.706 2.838 1.00 0.00 N ATOM 172 CA HIS A 11 7.452 0.131 3.046 1.00 0.00 C ATOM 173 C HIS A 11 7.261 1.450 2.288 1.00 0.00 C ATOM 174 O HIS A 11 7.304 2.521 2.865 1.00 0.00 O ATOM 175 CB HIS A 11 8.682 -0.615 2.494 1.00 0.00 C ATOM 176 CG HIS A 11 9.181 -1.663 3.496 1.00 0.00 C ATOM 177 ND1 HIS A 11 10.424 -1.864 3.783 1.00 0.00 N ATOM 178 CD2 HIS A 11 8.498 -2.581 4.277 1.00 0.00 C ATOM 179 CE1 HIS A 11 10.523 -2.813 4.658 1.00 0.00 C ATOM 180 NE2 HIS A 11 9.349 -3.289 4.994 1.00 0.00 N ATOM 0 H HIS A 11 6.313 -1.378 2.074 1.00 0.00 H new ATOM 0 HA HIS A 11 7.604 0.329 4.107 1.00 0.00 H new ATOM 0 HB2 HIS A 11 8.426 -1.100 1.552 1.00 0.00 H new ATOM 0 HB3 HIS A 11 9.479 0.097 2.280 1.00 0.00 H new ATOM 0 HD2 HIS A 11 7.425 -2.700 4.296 1.00 0.00 H new ATOM 0 HE1 HIS A 11 11.459 -3.169 5.062 1.00 0.00 H new ATOM 0 HE2 HIS A 11 9.141 -4.035 5.657 1.00 0.00 H new ATOM 188 N LEU A 12 7.049 1.305 1.004 1.00 0.00 N ATOM 189 CA LEU A 12 6.846 2.480 0.103 1.00 0.00 C ATOM 190 C LEU A 12 5.351 2.711 -0.135 1.00 0.00 C ATOM 191 O LEU A 12 4.840 2.553 -1.227 1.00 0.00 O ATOM 192 CB LEU A 12 7.592 2.204 -1.229 1.00 0.00 C ATOM 193 CG LEU A 12 9.132 2.289 -1.005 1.00 0.00 C ATOM 194 CD1 LEU A 12 9.857 1.653 -2.211 1.00 0.00 C ATOM 195 CD2 LEU A 12 9.573 3.768 -0.878 1.00 0.00 C ATOM 0 H LEU A 12 7.007 0.401 0.533 1.00 0.00 H new ATOM 0 HA LEU A 12 7.246 3.385 0.560 1.00 0.00 H new ATOM 0 HB2 LEU A 12 7.325 1.217 -1.607 1.00 0.00 H new ATOM 0 HB3 LEU A 12 7.285 2.928 -1.984 1.00 0.00 H new ATOM 0 HG LEU A 12 9.386 1.757 -0.088 1.00 0.00 H new ATOM 0 HD11 LEU A 12 10.935 1.710 -2.059 1.00 0.00 H new ATOM 0 HD12 LEU A 12 9.559 0.609 -2.306 1.00 0.00 H new ATOM 0 HD13 LEU A 12 9.590 2.191 -3.121 1.00 0.00 H new ATOM 0 HD21 LEU A 12 10.651 3.814 -0.722 1.00 0.00 H new ATOM 0 HD22 LEU A 12 9.315 4.304 -1.791 1.00 0.00 H new ATOM 0 HD23 LEU A 12 9.064 4.228 -0.031 1.00 0.00 H new ATOM 207 N ASP A 13 4.701 3.080 0.938 1.00 0.00 N ATOM 208 CA ASP A 13 3.235 3.355 0.895 1.00 0.00 C ATOM 209 C ASP A 13 3.085 4.828 0.490 1.00 0.00 C ATOM 210 O ASP A 13 3.018 5.726 1.307 1.00 0.00 O ATOM 211 CB ASP A 13 2.621 3.072 2.303 1.00 0.00 C ATOM 212 CG ASP A 13 3.515 3.608 3.438 1.00 0.00 C ATOM 213 OD1 ASP A 13 4.443 2.892 3.781 1.00 0.00 O ATOM 214 OD2 ASP A 13 3.221 4.700 3.899 1.00 0.00 O ATOM 0 H ASP A 13 5.131 3.204 1.855 1.00 0.00 H new ATOM 0 HA ASP A 13 2.709 2.720 0.182 1.00 0.00 H new ATOM 0 HB2 ASP A 13 1.635 3.533 2.369 1.00 0.00 H new ATOM 0 HB3 ASP A 13 2.480 1.998 2.428 1.00 0.00 H new ATOM 219 N ASP A 14 3.037 5.004 -0.804 1.00 0.00 N ATOM 220 CA ASP A 14 2.900 6.352 -1.431 1.00 0.00 C ATOM 221 C ASP A 14 1.432 6.766 -1.617 1.00 0.00 C ATOM 222 O ASP A 14 1.145 7.740 -2.287 1.00 0.00 O ATOM 223 CB ASP A 14 3.627 6.291 -2.783 1.00 0.00 C ATOM 224 CG ASP A 14 3.143 5.059 -3.580 1.00 0.00 C ATOM 225 OD1 ASP A 14 2.113 5.194 -4.220 1.00 0.00 O ATOM 226 OD2 ASP A 14 3.828 4.051 -3.499 1.00 0.00 O ATOM 0 H ASP A 14 3.089 4.239 -1.477 1.00 0.00 H new ATOM 0 HA ASP A 14 3.338 7.107 -0.779 1.00 0.00 H new ATOM 0 HB2 ASP A 14 3.436 7.202 -3.351 1.00 0.00 H new ATOM 0 HB3 ASP A 14 4.704 6.234 -2.625 1.00 0.00 H new ATOM 231 N CYS A 15 0.549 6.013 -1.014 1.00 0.00 N ATOM 232 CA CYS A 15 -0.908 6.306 -1.115 1.00 0.00 C ATOM 233 C CYS A 15 -1.276 7.650 -0.492 1.00 0.00 C ATOM 234 O CYS A 15 -0.541 8.196 0.308 1.00 0.00 O ATOM 235 CB CYS A 15 -1.656 5.181 -0.421 1.00 0.00 C ATOM 236 SG CYS A 15 -1.032 3.515 -0.732 1.00 0.00 S ATOM 0 H CYS A 15 0.781 5.197 -0.448 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.184 6.370 -2.168 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.633 5.363 0.653 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.701 5.221 -0.728 1.00 0.00 H new ATOM 241 N CYS A 16 -2.419 8.132 -0.901 1.00 0.00 N ATOM 242 CA CYS A 16 -2.949 9.434 -0.400 1.00 0.00 C ATOM 243 C CYS A 16 -3.161 9.271 1.114 1.00 0.00 C ATOM 244 O CYS A 16 -2.962 10.190 1.882 1.00 0.00 O ATOM 245 CB CYS A 16 -4.272 9.723 -1.133 1.00 0.00 C ATOM 246 SG CYS A 16 -4.688 11.460 -1.417 1.00 0.00 S ATOM 0 H CYS A 16 -3.022 7.666 -1.578 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.272 10.268 -0.583 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.242 9.219 -2.099 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -5.082 9.269 -0.562 1.00 0.00 H new ATOM 251 N SER A 17 -3.564 8.072 1.464 1.00 0.00 N ATOM 252 CA SER A 17 -3.828 7.671 2.872 1.00 0.00 C ATOM 253 C SER A 17 -2.530 7.098 3.489 1.00 0.00 C ATOM 254 O SER A 17 -2.448 6.896 4.684 1.00 0.00 O ATOM 255 CB SER A 17 -4.932 6.612 2.853 1.00 0.00 C ATOM 256 OG SER A 17 -4.375 5.527 2.122 1.00 0.00 O ATOM 0 H SER A 17 -3.726 7.323 0.791 1.00 0.00 H new ATOM 0 HA SER A 17 -4.145 8.523 3.474 1.00 0.00 H new ATOM 0 HB2 SER A 17 -5.208 6.309 3.863 1.00 0.00 H new ATOM 0 HB3 SER A 17 -5.836 6.990 2.375 1.00 0.00 H new ATOM 0 HG SER A 17 -5.097 4.980 1.747 1.00 0.00 H new ATOM 262 N ARG A 18 -1.567 6.858 2.627 1.00 0.00 N ATOM 263 CA ARG A 18 -0.225 6.297 3.003 1.00 0.00 C ATOM 264 C ARG A 18 -0.406 4.933 3.689 1.00 0.00 C ATOM 265 O ARG A 18 0.404 4.508 4.490 1.00 0.00 O ATOM 266 CB ARG A 18 0.512 7.289 3.959 1.00 0.00 C ATOM 267 CG ARG A 18 1.125 8.466 3.155 1.00 0.00 C ATOM 268 CD ARG A 18 0.081 9.580 2.922 1.00 0.00 C ATOM 269 NE ARG A 18 -0.076 10.386 4.172 1.00 0.00 N ATOM 270 CZ ARG A 18 -0.913 10.010 5.103 1.00 0.00 C ATOM 271 NH1 ARG A 18 -2.171 9.842 4.803 1.00 0.00 N ATOM 272 NH2 ARG A 18 -0.461 9.814 6.309 1.00 0.00 N ATOM 0 H ARG A 18 -1.663 7.038 1.628 1.00 0.00 H new ATOM 0 HA ARG A 18 0.376 6.162 2.103 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -0.187 7.674 4.702 1.00 0.00 H new ATOM 0 HB3 ARG A 18 1.298 6.764 4.502 1.00 0.00 H new ATOM 0 HG2 ARG A 18 1.981 8.872 3.694 1.00 0.00 H new ATOM 0 HG3 ARG A 18 1.495 8.103 2.196 1.00 0.00 H new ATOM 0 HD2 ARG A 18 0.396 10.222 2.100 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -0.876 9.143 2.636 1.00 0.00 H new ATOM 0 HE ARG A 18 0.474 11.235 4.299 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -2.494 10.004 3.849 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -2.832 9.549 5.522 1.00 0.00 H new ATOM 0 HH21 ARG A 18 0.529 9.954 6.512 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -1.097 9.520 7.051 1.00 0.00 H new ATOM 286 N LYS A 19 -1.491 4.291 3.331 1.00 0.00 N ATOM 287 CA LYS A 19 -1.845 2.959 3.881 1.00 0.00 C ATOM 288 C LYS A 19 -1.888 1.948 2.733 1.00 0.00 C ATOM 289 O LYS A 19 -2.638 2.119 1.792 1.00 0.00 O ATOM 290 CB LYS A 19 -3.207 3.081 4.546 1.00 0.00 C ATOM 291 CG LYS A 19 -3.067 3.740 5.937 1.00 0.00 C ATOM 292 CD LYS A 19 -4.379 4.475 6.291 1.00 0.00 C ATOM 293 CE LYS A 19 -4.433 4.736 7.804 1.00 0.00 C ATOM 294 NZ LYS A 19 -4.821 3.488 8.520 1.00 0.00 N ATOM 0 H LYS A 19 -2.164 4.654 2.656 1.00 0.00 H new ATOM 0 HA LYS A 19 -1.112 2.620 4.612 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -3.873 3.675 3.920 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -3.660 2.095 4.647 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -2.847 2.983 6.690 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -2.233 4.442 5.937 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -4.437 5.418 5.747 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -5.237 3.876 5.984 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -3.461 5.081 8.157 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -5.150 5.528 8.020 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -5.070 3.715 9.504 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -5.640 3.057 8.047 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -4.024 2.820 8.510 1.00 0.00 H new ATOM 308 N CYS A 20 -1.074 0.932 2.855 1.00 0.00 N ATOM 309 CA CYS A 20 -0.989 -0.141 1.837 1.00 0.00 C ATOM 310 C CYS A 20 -1.257 -1.470 2.551 1.00 0.00 C ATOM 311 O CYS A 20 -0.498 -1.877 3.411 1.00 0.00 O ATOM 312 CB CYS A 20 0.407 -0.072 1.244 1.00 0.00 C ATOM 313 SG CYS A 20 0.697 1.375 0.201 1.00 0.00 S ATOM 0 H CYS A 20 -0.446 0.804 3.648 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.715 -0.038 1.031 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.135 -0.073 2.055 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.585 -0.972 0.655 1.00 0.00 H new ATOM 318 N ASN A 21 -2.337 -2.102 2.169 1.00 0.00 N ATOM 319 CA ASN A 21 -2.731 -3.409 2.782 1.00 0.00 C ATOM 320 C ASN A 21 -1.745 -4.557 2.499 1.00 0.00 C ATOM 321 O ASN A 21 -0.691 -4.364 1.924 1.00 0.00 O ATOM 322 CB ASN A 21 -4.143 -3.765 2.258 1.00 0.00 C ATOM 323 CG ASN A 21 -4.142 -4.005 0.739 1.00 0.00 C ATOM 324 OD1 ASN A 21 -3.122 -4.167 0.098 1.00 0.00 O ATOM 325 ND2 ASN A 21 -5.285 -4.035 0.121 1.00 0.00 N ATOM 0 H ASN A 21 -2.973 -1.763 1.447 1.00 0.00 H new ATOM 0 HA ASN A 21 -2.721 -3.290 3.865 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -4.506 -4.658 2.767 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -4.835 -2.958 2.498 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -5.316 -4.193 -0.886 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -6.151 -3.901 0.643 1.00 0.00 H new ATOM 332 N ARG A 22 -2.151 -5.728 2.922 1.00 0.00 N ATOM 333 CA ARG A 22 -1.345 -6.959 2.749 1.00 0.00 C ATOM 334 C ARG A 22 -1.239 -7.398 1.281 1.00 0.00 C ATOM 335 O ARG A 22 -0.368 -8.170 0.931 1.00 0.00 O ATOM 336 CB ARG A 22 -1.991 -8.067 3.608 1.00 0.00 C ATOM 337 CG ARG A 22 -3.417 -8.402 3.111 1.00 0.00 C ATOM 338 CD ARG A 22 -4.039 -9.490 4.005 1.00 0.00 C ATOM 339 NE ARG A 22 -4.269 -8.923 5.368 1.00 0.00 N ATOM 340 CZ ARG A 22 -4.587 -9.718 6.355 1.00 0.00 C ATOM 341 NH1 ARG A 22 -3.648 -10.408 6.940 1.00 0.00 N ATOM 342 NH2 ARG A 22 -5.835 -9.795 6.727 1.00 0.00 N ATOM 0 H ARG A 22 -3.041 -5.878 3.396 1.00 0.00 H new ATOM 0 HA ARG A 22 -0.323 -6.761 3.072 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -1.372 -8.963 3.575 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -2.032 -7.746 4.649 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -4.038 -7.506 3.128 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -3.380 -8.745 2.077 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -4.980 -9.837 3.577 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -3.377 -10.354 4.063 1.00 0.00 H new ATOM 0 HE ARG A 22 -4.178 -7.920 5.527 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -2.681 -10.323 6.626 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -3.880 -11.033 7.712 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -6.545 -9.240 6.249 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -6.101 -10.411 7.496 1.00 0.00 H new ATOM 356 N PHE A 23 -2.132 -6.887 0.469 1.00 0.00 N ATOM 357 CA PHE A 23 -2.153 -7.222 -0.981 1.00 0.00 C ATOM 358 C PHE A 23 -1.262 -6.244 -1.761 1.00 0.00 C ATOM 359 O PHE A 23 -1.357 -6.153 -2.970 1.00 0.00 O ATOM 360 CB PHE A 23 -3.605 -7.135 -1.453 1.00 0.00 C ATOM 361 CG PHE A 23 -4.472 -8.105 -0.638 1.00 0.00 C ATOM 362 CD1 PHE A 23 -4.457 -9.461 -0.914 1.00 0.00 C ATOM 363 CD2 PHE A 23 -5.277 -7.635 0.384 1.00 0.00 C ATOM 364 CE1 PHE A 23 -5.235 -10.332 -0.179 1.00 0.00 C ATOM 365 CE2 PHE A 23 -6.055 -8.507 1.118 1.00 0.00 C ATOM 366 CZ PHE A 23 -6.034 -9.855 0.837 1.00 0.00 C ATOM 0 H PHE A 23 -2.862 -6.237 0.762 1.00 0.00 H new ATOM 0 HA PHE A 23 -1.765 -8.226 -1.153 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -3.975 -6.116 -1.337 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -3.668 -7.379 -2.514 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -3.833 -9.840 -1.710 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -5.297 -6.579 0.609 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -5.218 -11.389 -0.400 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -6.681 -8.132 1.914 1.00 0.00 H new ATOM 0 HZ PHE A 23 -6.643 -10.537 1.412 1.00 0.00 H new ATOM 376 N ASN A 24 -0.425 -5.545 -1.029 1.00 0.00 N ATOM 377 CA ASN A 24 0.515 -4.543 -1.624 1.00 0.00 C ATOM 378 C ASN A 24 -0.242 -3.585 -2.554 1.00 0.00 C ATOM 379 O ASN A 24 0.224 -3.203 -3.608 1.00 0.00 O ATOM 380 CB ASN A 24 1.624 -5.314 -2.384 1.00 0.00 C ATOM 381 CG ASN A 24 2.539 -5.969 -1.346 1.00 0.00 C ATOM 382 OD1 ASN A 24 3.386 -5.217 -0.701 1.00 0.00 O flip ATOM 383 ND2 ASN A 24 2.493 -7.160 -1.114 1.00 0.00 N flip ATOM 0 H ASN A 24 -0.354 -5.631 -0.015 1.00 0.00 H new ATOM 0 HA ASN A 24 0.969 -3.935 -0.841 1.00 0.00 H new ATOM 0 HB2 ASN A 24 1.185 -6.069 -3.036 1.00 0.00 H new ATOM 0 HB3 ASN A 24 2.193 -4.636 -3.020 1.00 0.00 H new ATOM 0 HD21 ASN A 24 1.832 -7.752 -1.616 1.00 0.00 H new ATOM 0 HD22 ASN A 24 3.116 -7.568 -0.417 1.00 0.00 H new ATOM 390 N LYS A 25 -1.415 -3.248 -2.086 1.00 0.00 N ATOM 391 CA LYS A 25 -2.349 -2.329 -2.790 1.00 0.00 C ATOM 392 C LYS A 25 -2.684 -1.223 -1.791 1.00 0.00 C ATOM 393 O LYS A 25 -2.611 -1.439 -0.596 1.00 0.00 O ATOM 394 CB LYS A 25 -3.606 -3.103 -3.177 1.00 0.00 C ATOM 395 CG LYS A 25 -3.425 -3.718 -4.579 1.00 0.00 C ATOM 396 CD LYS A 25 -4.633 -4.628 -4.916 1.00 0.00 C ATOM 397 CE LYS A 25 -5.855 -3.790 -5.353 1.00 0.00 C ATOM 398 NZ LYS A 25 -5.603 -3.157 -6.680 1.00 0.00 N ATOM 0 H LYS A 25 -1.778 -3.593 -1.197 1.00 0.00 H new ATOM 0 HA LYS A 25 -1.917 -1.912 -3.699 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -3.801 -3.889 -2.447 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -4.471 -2.439 -3.169 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -3.336 -2.927 -5.324 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -2.502 -4.296 -4.616 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -4.360 -5.321 -5.712 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -4.893 -5.230 -4.045 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -6.739 -4.425 -5.408 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -6.061 -3.021 -4.609 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -6.508 -2.999 -7.167 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -5.119 -2.246 -6.544 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -5.005 -3.784 -7.256 1.00 0.00 H new ATOM 412 N CYS A 26 -3.046 -0.071 -2.294 1.00 0.00 N ATOM 413 CA CYS A 26 -3.384 1.051 -1.381 1.00 0.00 C ATOM 414 C CYS A 26 -4.749 0.857 -0.727 1.00 0.00 C ATOM 415 O CYS A 26 -5.514 -0.021 -1.075 1.00 0.00 O ATOM 416 CB CYS A 26 -3.366 2.353 -2.176 1.00 0.00 C ATOM 417 SG CYS A 26 -1.745 3.050 -2.563 1.00 0.00 S ATOM 0 H CYS A 26 -3.121 0.136 -3.290 1.00 0.00 H new ATOM 0 HA CYS A 26 -2.644 1.084 -0.582 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -3.896 2.186 -3.114 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -3.932 3.099 -1.618 1.00 0.00 H new ATOM 422 N VAL A 27 -4.982 1.721 0.221 1.00 0.00 N ATOM 423 CA VAL A 27 -6.256 1.726 1.005 1.00 0.00 C ATOM 424 C VAL A 27 -6.899 3.131 0.939 1.00 0.00 C ATOM 425 O VAL A 27 -8.092 3.200 1.180 1.00 0.00 O ATOM 426 CB VAL A 27 -5.907 1.324 2.466 1.00 0.00 C ATOM 427 CG1 VAL A 27 -7.197 1.096 3.287 1.00 0.00 C ATOM 428 CG2 VAL A 27 -5.082 0.008 2.463 1.00 0.00 C ATOM 429 OXT VAL A 27 -6.166 4.064 0.647 1.00 0.00 O ATOM 0 H VAL A 27 -4.322 2.449 0.496 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.978 1.019 0.597 1.00 0.00 H new ATOM 0 HB VAL A 27 -5.329 2.131 2.916 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -6.934 0.815 4.307 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -7.785 2.014 3.303 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -7.783 0.298 2.831 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -4.839 -0.271 3.488 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -5.666 -0.787 1.999 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -4.161 0.157 1.899 1.00 0.00 H new TER 439 VAL A 27