USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=4 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 Single : A 1 CYS N :NH3+ -112:sc= 0.137 (180deg=0) USER MOD Single : A 4 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= 0.0163 X(o=0.016,f=-0.33) USER MOD Single : A 6 GLN : amide:sc= -0.623 X(o=-0.62,f=-0.61) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= 0.256 K(o=0.26,f=-0.45) USER MOD Single : A 11 HIS : no HD1:sc= -5.57! K(o=-5.6!,f=-3.5) USER MOD Single : A 17 SER OG : rot 155:sc= 1.19 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= 0.924 K(o=0.92,f=-17!) USER MOD Single : A 24 ASN : amide:sc= -0.125 K(o=-0.13,f=-1.9!) USER MOD Single : A 25 LYS NZ :NH3+ -115:sc= -0.337 (180deg=-2.11!) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -4.615 8.295 4.734 1.00 0.00 N ATOM 2 CA CYS A 1 -4.118 7.364 3.670 1.00 0.00 C ATOM 3 C CYS A 1 -2.627 7.534 3.504 1.00 0.00 C ATOM 4 O CYS A 1 -2.086 8.561 3.909 1.00 0.00 O ATOM 5 CB CYS A 1 -4.857 7.619 2.299 1.00 0.00 C ATOM 6 SG CYS A 1 -4.616 9.274 1.540 1.00 0.00 S ATOM 0 H1 CYS A 1 -4.929 7.744 5.558 1.00 0.00 H new ATOM 0 H2 CYS A 1 -3.849 8.938 5.018 1.00 0.00 H new ATOM 0 H3 CYS A 1 -5.413 8.850 4.365 1.00 0.00 H new ATOM 0 HA CYS A 1 -4.333 6.340 3.977 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -4.525 6.864 1.586 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -5.925 7.465 2.452 1.00 0.00 H new ATOM 13 N ARG A 2 -1.935 6.563 2.861 1.00 0.00 N ATOM 14 CA ARG A 2 -0.516 6.657 2.534 1.00 0.00 C ATOM 15 C ARG A 2 -0.301 6.804 1.045 1.00 0.00 C ATOM 16 O ARG A 2 -1.181 6.533 0.225 1.00 0.00 O ATOM 17 CB ARG A 2 0.337 5.599 3.241 1.00 0.00 C ATOM 18 CG ARG A 2 0.518 6.131 4.662 1.00 0.00 C ATOM 19 CD ARG A 2 1.485 5.417 5.589 1.00 0.00 C ATOM 20 NE ARG A 2 1.120 3.958 5.697 1.00 0.00 N ATOM 21 CZ ARG A 2 0.117 3.485 6.467 1.00 0.00 C ATOM 22 NH1 ARG A 2 -0.833 4.241 6.983 1.00 0.00 N ATOM 23 NH2 ARG A 2 -0.007 2.200 6.752 1.00 0.00 N ATOM 0 H ARG A 2 -2.363 5.688 2.557 1.00 0.00 H new ATOM 0 HA ARG A 2 -0.130 7.585 2.956 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -0.158 4.628 3.242 1.00 0.00 H new ATOM 0 HB3 ARG A 2 1.297 5.467 2.742 1.00 0.00 H new ATOM 0 HG2 ARG A 2 0.838 7.170 4.588 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -0.461 6.132 5.142 1.00 0.00 H new ATOM 0 HD2 ARG A 2 2.503 5.518 5.213 1.00 0.00 H new ATOM 0 HD3 ARG A 2 1.463 5.879 6.576 1.00 0.00 H new ATOM 0 HE ARG A 2 1.664 3.287 5.155 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -0.837 5.246 6.808 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -1.564 3.821 7.557 1.00 0.00 H new ATOM 0 HH21 ARG A 2 0.669 1.529 6.386 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -0.778 1.880 7.337 1.00 0.00 H new ATOM 37 N ILE A 3 0.885 7.359 0.694 1.00 0.00 N ATOM 38 CA ILE A 3 1.255 7.793 -0.645 1.00 0.00 C ATOM 39 C ILE A 3 2.046 6.721 -1.407 1.00 0.00 C ATOM 40 O ILE A 3 2.481 5.754 -0.779 1.00 0.00 O ATOM 41 CB ILE A 3 1.990 9.138 -0.544 1.00 0.00 C ATOM 42 CG1 ILE A 3 3.220 9.105 0.398 1.00 0.00 C ATOM 43 CG2 ILE A 3 0.948 10.203 -0.118 1.00 0.00 C ATOM 44 CD1 ILE A 3 4.042 10.399 0.340 1.00 0.00 C ATOM 0 H ILE A 3 1.629 7.516 1.374 1.00 0.00 H new ATOM 0 HA ILE A 3 0.354 7.940 -1.241 1.00 0.00 H new ATOM 0 HB ILE A 3 2.415 9.387 -1.516 1.00 0.00 H new ATOM 0 HG12 ILE A 3 2.885 8.937 1.422 1.00 0.00 H new ATOM 0 HG13 ILE A 3 3.857 8.262 0.129 1.00 0.00 H new ATOM 0 HG21 ILE A 3 1.434 11.175 -0.035 1.00 0.00 H new ATOM 0 HG22 ILE A 3 0.156 10.256 -0.865 1.00 0.00 H new ATOM 0 HG23 ILE A 3 0.520 9.928 0.846 1.00 0.00 H new ATOM 0 HD11 ILE A 3 4.891 10.321 1.019 1.00 0.00 H new ATOM 0 HD12 ILE A 3 4.403 10.555 -0.676 1.00 0.00 H new ATOM 0 HD13 ILE A 3 3.416 11.241 0.636 1.00 0.00 H new HETATM 56 N HYP A 4 2.289 6.797 -2.743 1.00 0.00 N HETATM 57 CA HYP A 4 2.957 5.749 -3.540 1.00 0.00 C HETATM 58 C HYP A 4 4.433 5.467 -3.146 1.00 0.00 C HETATM 59 O HYP A 4 5.238 6.399 -3.143 1.00 0.00 O HETATM 60 CB HYP A 4 2.809 6.242 -5.010 1.00 0.00 C HETATM 61 CG HYP A 4 1.724 7.332 -5.022 1.00 0.00 C HETATM 62 CD HYP A 4 1.739 7.863 -3.590 1.00 0.00 C HETATM 63 OD1 HYP A 4 0.450 6.770 -5.326 1.00 0.00 O HETATM 0 HD23 HYP A 4 0.733 8.131 -3.268 1.00 0.00 H new HETATM 0 HD22 HYP A 4 2.348 8.765 -3.519 1.00 0.00 H new HETATM 0 HG HYP A 4 1.906 8.104 -5.770 1.00 0.00 H new HETATM 0 HD1 HYP A 4 -0.228 7.478 -5.327 1.00 0.00 H new HETATM 0 HB3 HYP A 4 3.755 6.638 -5.379 1.00 0.00 H new HETATM 0 HB2 HYP A 4 2.531 5.417 -5.666 1.00 0.00 H new HETATM 0 HA HYP A 4 2.494 4.777 -3.367 1.00 0.00 H new ATOM 71 N ASN A 5 4.751 4.184 -2.774 1.00 0.00 N ATOM 72 CA ASN A 5 6.023 3.613 -2.276 1.00 0.00 C ATOM 73 C ASN A 5 6.068 3.520 -0.777 1.00 0.00 C ATOM 74 O ASN A 5 6.938 2.839 -0.232 1.00 0.00 O ATOM 75 CB ASN A 5 7.389 4.262 -2.708 1.00 0.00 C ATOM 76 CG ASN A 5 7.669 3.995 -4.154 1.00 0.00 C ATOM 77 OD1 ASN A 5 8.194 2.948 -4.505 1.00 0.00 O ATOM 78 ND2 ASN A 5 7.333 4.963 -5.019 1.00 0.00 N ATOM 0 H ASN A 5 4.037 3.458 -2.826 1.00 0.00 H new ATOM 0 HA ASN A 5 5.972 2.649 -2.782 1.00 0.00 H new ATOM 0 HB2 ASN A 5 7.358 5.337 -2.531 1.00 0.00 H new ATOM 0 HB3 ASN A 5 8.197 3.861 -2.096 1.00 0.00 H new ATOM 0 HD21 ASN A 5 7.514 4.842 -6.016 1.00 0.00 H new ATOM 0 HD22 ASN A 5 6.897 5.821 -4.680 1.00 0.00 H new ATOM 85 N GLN A 6 5.118 4.171 -0.058 1.00 0.00 N ATOM 86 CA GLN A 6 5.011 4.059 1.390 1.00 0.00 C ATOM 87 C GLN A 6 4.224 2.796 1.771 1.00 0.00 C ATOM 88 O GLN A 6 3.525 2.204 0.949 1.00 0.00 O ATOM 89 CB GLN A 6 4.540 5.404 2.001 1.00 0.00 C ATOM 90 CG GLN A 6 5.210 5.822 3.346 1.00 0.00 C ATOM 91 CD GLN A 6 6.743 5.670 3.402 1.00 0.00 C ATOM 92 OE1 GLN A 6 7.277 5.207 4.401 1.00 0.00 O ATOM 93 NE2 GLN A 6 7.506 6.005 2.340 1.00 0.00 N ATOM 0 H GLN A 6 4.416 4.781 -0.478 1.00 0.00 H new ATOM 0 HA GLN A 6 5.985 3.899 1.852 1.00 0.00 H new ATOM 0 HB2 GLN A 6 4.718 6.193 1.270 1.00 0.00 H new ATOM 0 HB3 GLN A 6 3.463 5.351 2.157 1.00 0.00 H new ATOM 0 HG2 GLN A 6 4.958 6.863 3.548 1.00 0.00 H new ATOM 0 HG3 GLN A 6 4.774 5.227 4.149 1.00 0.00 H new ATOM 0 HE21 GLN A 6 7.072 6.392 1.502 1.00 0.00 H new ATOM 0 HE22 GLN A 6 8.517 5.871 2.376 1.00 0.00 H new ATOM 102 N LYS A 7 4.476 2.260 2.979 1.00 0.00 N ATOM 103 CA LYS A 7 4.109 0.913 3.389 1.00 0.00 C ATOM 104 C LYS A 7 2.768 0.717 4.104 1.00 0.00 C ATOM 105 O LYS A 7 2.381 1.485 4.987 1.00 0.00 O ATOM 106 CB LYS A 7 5.316 0.388 4.237 1.00 0.00 C ATOM 107 CG LYS A 7 6.677 0.412 3.490 1.00 0.00 C ATOM 108 CD LYS A 7 6.646 -0.116 2.032 1.00 0.00 C ATOM 109 CE LYS A 7 8.022 -0.446 1.446 1.00 0.00 C ATOM 110 NZ LYS A 7 8.521 -1.741 1.956 1.00 0.00 N ATOM 0 H LYS A 7 4.957 2.779 3.714 1.00 0.00 H new ATOM 0 HA LYS A 7 3.924 0.336 2.483 1.00 0.00 H new ATOM 0 HB2 LYS A 7 5.400 0.991 5.141 1.00 0.00 H new ATOM 0 HB3 LYS A 7 5.106 -0.634 4.554 1.00 0.00 H new ATOM 0 HG2 LYS A 7 7.048 1.437 3.479 1.00 0.00 H new ATOM 0 HG3 LYS A 7 7.394 -0.181 4.058 1.00 0.00 H new ATOM 0 HD2 LYS A 7 6.026 -1.012 1.997 1.00 0.00 H new ATOM 0 HD3 LYS A 7 6.165 0.630 1.399 1.00 0.00 H new ATOM 0 HE2 LYS A 7 7.959 -0.480 0.358 1.00 0.00 H new ATOM 0 HE3 LYS A 7 8.728 0.345 1.700 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 9.455 -1.940 1.543 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 8.602 -1.698 2.992 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 7.857 -2.497 1.692 1.00 0.00 H new ATOM 124 N CYS A 8 2.057 -0.375 3.703 1.00 0.00 N ATOM 125 CA CYS A 8 0.788 -0.934 4.167 1.00 0.00 C ATOM 126 C CYS A 8 1.017 -2.371 4.600 1.00 0.00 C ATOM 127 O CYS A 8 2.099 -2.778 5.023 1.00 0.00 O ATOM 128 CB CYS A 8 -0.332 -0.778 3.057 1.00 0.00 C ATOM 129 SG CYS A 8 0.149 -1.338 1.375 1.00 0.00 S ATOM 0 H CYS A 8 2.426 -0.948 2.944 1.00 0.00 H new ATOM 0 HA CYS A 8 0.419 -0.384 5.033 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.213 -1.339 3.371 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.624 0.271 3.003 1.00 0.00 H new ATOM 134 N PHE A 9 -0.072 -3.151 4.551 1.00 0.00 N ATOM 135 CA PHE A 9 -0.213 -4.504 4.985 1.00 0.00 C ATOM 136 C PHE A 9 -1.485 -4.895 4.234 1.00 0.00 C ATOM 137 O PHE A 9 -2.323 -4.018 4.034 1.00 0.00 O ATOM 138 CB PHE A 9 -0.427 -4.403 6.516 1.00 0.00 C ATOM 139 CG PHE A 9 -0.438 -5.748 7.193 1.00 0.00 C ATOM 140 CD1 PHE A 9 -1.559 -6.588 7.160 1.00 0.00 C ATOM 141 CD2 PHE A 9 0.711 -6.185 7.870 1.00 0.00 C ATOM 142 CE1 PHE A 9 -1.553 -7.828 7.806 1.00 0.00 C ATOM 143 CE2 PHE A 9 0.730 -7.427 8.522 1.00 0.00 C ATOM 144 CZ PHE A 9 -0.405 -8.252 8.489 1.00 0.00 C ATOM 0 H PHE A 9 -0.947 -2.794 4.166 1.00 0.00 H new ATOM 0 HA PHE A 9 0.599 -5.209 4.805 1.00 0.00 H new ATOM 0 HB2 PHE A 9 0.363 -3.790 6.949 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -1.370 -3.894 6.714 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -2.443 -6.272 6.626 1.00 0.00 H new ATOM 0 HD2 PHE A 9 1.590 -5.558 7.889 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -2.430 -8.457 7.779 1.00 0.00 H new ATOM 0 HE2 PHE A 9 1.617 -7.748 9.049 1.00 0.00 H new ATOM 0 HZ PHE A 9 -0.394 -9.210 8.988 1.00 0.00 H new ATOM 154 N GLN A 10 -1.711 -6.176 3.824 1.00 0.00 N ATOM 155 CA GLN A 10 -2.879 -6.614 3.033 1.00 0.00 C ATOM 156 C GLN A 10 -4.245 -6.668 3.730 1.00 0.00 C ATOM 157 O GLN A 10 -5.264 -7.003 3.132 1.00 0.00 O ATOM 158 CB GLN A 10 -2.581 -7.934 2.267 1.00 0.00 C ATOM 159 CG GLN A 10 -1.669 -7.724 1.038 1.00 0.00 C ATOM 160 CD GLN A 10 -2.394 -6.976 -0.095 1.00 0.00 C ATOM 161 OE1 GLN A 10 -3.565 -6.619 -0.117 1.00 0.00 O ATOM 162 NE2 GLN A 10 -1.637 -6.658 -1.151 1.00 0.00 N ATOM 0 H GLN A 10 -1.071 -6.939 4.042 1.00 0.00 H new ATOM 0 HA GLN A 10 -3.009 -5.788 2.334 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -2.109 -8.644 2.946 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -3.521 -8.380 1.943 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -0.783 -7.162 1.335 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -1.325 -8.691 0.672 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -0.656 -6.935 -1.177 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -2.041 -6.139 -1.930 1.00 0.00 H new ATOM 171 N HIS A 11 -4.291 -6.251 5.021 1.00 0.00 N ATOM 172 CA HIS A 11 -5.475 -6.055 5.847 1.00 0.00 C ATOM 173 C HIS A 11 -6.050 -4.629 5.771 1.00 0.00 C ATOM 174 O HIS A 11 -7.051 -4.339 6.419 1.00 0.00 O ATOM 175 CB HIS A 11 -5.283 -6.457 7.354 1.00 0.00 C ATOM 176 CG HIS A 11 -4.330 -5.628 8.198 1.00 0.00 C ATOM 177 ND1 HIS A 11 -3.958 -5.963 9.480 1.00 0.00 N ATOM 178 CD2 HIS A 11 -3.612 -4.511 7.898 1.00 0.00 C ATOM 179 CE1 HIS A 11 -3.037 -5.047 9.881 1.00 0.00 C ATOM 180 NE2 HIS A 11 -2.807 -4.142 8.960 1.00 0.00 N ATOM 0 H HIS A 11 -3.436 -6.032 5.532 1.00 0.00 H new ATOM 0 HA HIS A 11 -6.196 -6.744 5.407 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -6.262 -6.432 7.833 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -4.941 -7.491 7.383 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -3.664 -3.984 6.957 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -2.551 -5.063 10.846 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -2.175 -3.343 9.015 1.00 0.00 H new ATOM 188 N LEU A 12 -5.408 -3.680 5.027 1.00 0.00 N ATOM 189 CA LEU A 12 -5.759 -2.265 5.039 1.00 0.00 C ATOM 190 C LEU A 12 -5.888 -1.659 3.635 1.00 0.00 C ATOM 191 O LEU A 12 -4.977 -1.696 2.812 1.00 0.00 O ATOM 192 CB LEU A 12 -4.709 -1.546 5.934 1.00 0.00 C ATOM 193 CG LEU A 12 -5.046 -1.541 7.444 1.00 0.00 C ATOM 194 CD1 LEU A 12 -3.919 -0.836 8.164 1.00 0.00 C ATOM 195 CD2 LEU A 12 -6.377 -0.855 7.786 1.00 0.00 C ATOM 0 H LEU A 12 -4.630 -3.899 4.405 1.00 0.00 H new ATOM 0 HA LEU A 12 -6.757 -2.129 5.456 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -3.741 -2.026 5.793 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -4.606 -0.515 5.595 1.00 0.00 H new ATOM 0 HG LEU A 12 -5.156 -2.578 7.760 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.127 -0.816 9.234 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -2.984 -1.368 7.986 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -3.832 0.185 7.792 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -6.540 -0.894 8.863 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -6.344 0.185 7.461 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -7.192 -1.369 7.277 1.00 0.00 H new ATOM 207 N ASP A 13 -7.059 -1.034 3.316 1.00 0.00 N ATOM 208 CA ASP A 13 -7.380 -0.437 2.011 1.00 0.00 C ATOM 209 C ASP A 13 -7.117 1.081 1.877 1.00 0.00 C ATOM 210 O ASP A 13 -7.683 1.750 1.013 1.00 0.00 O ATOM 211 CB ASP A 13 -8.862 -0.794 1.599 1.00 0.00 C ATOM 212 CG ASP A 13 -9.936 -0.205 2.536 1.00 0.00 C ATOM 213 OD1 ASP A 13 -9.949 -0.603 3.734 1.00 0.00 O ATOM 214 OD2 ASP A 13 -10.734 0.651 2.070 1.00 0.00 O ATOM 0 H ASP A 13 -7.819 -0.936 3.989 1.00 0.00 H new ATOM 0 HA ASP A 13 -6.671 -0.887 1.316 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -9.043 -0.435 0.586 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -8.970 -1.878 1.576 1.00 0.00 H new ATOM 219 N ASP A 14 -6.253 1.689 2.728 1.00 0.00 N ATOM 220 CA ASP A 14 -5.998 3.123 2.776 1.00 0.00 C ATOM 221 C ASP A 14 -4.685 3.553 2.122 1.00 0.00 C ATOM 222 O ASP A 14 -3.896 4.317 2.675 1.00 0.00 O ATOM 223 CB ASP A 14 -6.238 3.709 4.207 1.00 0.00 C ATOM 224 CG ASP A 14 -5.326 3.117 5.280 1.00 0.00 C ATOM 225 OD1 ASP A 14 -5.433 1.887 5.524 1.00 0.00 O ATOM 226 OD2 ASP A 14 -4.529 3.893 5.873 1.00 0.00 O ATOM 0 H ASP A 14 -5.707 1.167 3.413 1.00 0.00 H new ATOM 0 HA ASP A 14 -6.748 3.587 2.135 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -6.092 4.789 4.176 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -7.276 3.536 4.490 1.00 0.00 H new ATOM 231 N CYS A 15 -4.490 3.122 0.856 1.00 0.00 N ATOM 232 CA CYS A 15 -3.435 3.549 -0.052 1.00 0.00 C ATOM 233 C CYS A 15 -4.106 4.569 -0.921 1.00 0.00 C ATOM 234 O CYS A 15 -5.154 4.272 -1.497 1.00 0.00 O ATOM 235 CB CYS A 15 -2.939 2.409 -0.980 1.00 0.00 C ATOM 236 SG CYS A 15 -1.936 1.223 -0.070 1.00 0.00 S ATOM 0 H CYS A 15 -5.105 2.429 0.430 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.570 3.901 0.510 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.794 1.901 -1.426 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.356 2.830 -1.799 1.00 0.00 H new ATOM 241 N CYS A 16 -3.561 5.808 -1.058 1.00 0.00 N ATOM 242 CA CYS A 16 -4.223 6.889 -1.820 1.00 0.00 C ATOM 243 C CYS A 16 -4.167 6.806 -3.359 1.00 0.00 C ATOM 244 O CYS A 16 -4.448 7.763 -4.077 1.00 0.00 O ATOM 245 CB CYS A 16 -3.847 8.303 -1.275 1.00 0.00 C ATOM 246 SG CYS A 16 -5.246 9.073 -0.381 1.00 0.00 S ATOM 0 H CYS A 16 -2.666 6.077 -0.649 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.281 6.713 -1.625 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.989 8.220 -0.608 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.546 8.945 -2.103 1.00 0.00 H new ATOM 251 N SER A 17 -3.839 5.599 -3.845 1.00 0.00 N ATOM 252 CA SER A 17 -3.774 5.091 -5.190 1.00 0.00 C ATOM 253 C SER A 17 -4.934 4.147 -5.498 1.00 0.00 C ATOM 254 O SER A 17 -5.230 3.922 -6.666 1.00 0.00 O ATOM 255 CB SER A 17 -2.427 4.321 -5.401 1.00 0.00 C ATOM 256 OG SER A 17 -2.199 3.248 -4.460 1.00 0.00 O ATOM 0 H SER A 17 -3.578 4.862 -3.190 1.00 0.00 H new ATOM 0 HA SER A 17 -3.836 5.945 -5.865 1.00 0.00 H new ATOM 0 HB2 SER A 17 -2.411 3.912 -6.411 1.00 0.00 H new ATOM 0 HB3 SER A 17 -1.602 5.030 -5.331 1.00 0.00 H new ATOM 0 HG SER A 17 -1.595 2.586 -4.858 1.00 0.00 H new ATOM 262 N ARG A 18 -5.579 3.553 -4.444 1.00 0.00 N ATOM 263 CA ARG A 18 -6.634 2.539 -4.457 1.00 0.00 C ATOM 264 C ARG A 18 -6.050 1.125 -4.393 1.00 0.00 C ATOM 265 O ARG A 18 -6.782 0.150 -4.549 1.00 0.00 O ATOM 266 CB ARG A 18 -7.741 2.585 -5.592 1.00 0.00 C ATOM 267 CG ARG A 18 -8.634 3.847 -5.731 1.00 0.00 C ATOM 268 CD ARG A 18 -9.235 4.492 -4.466 1.00 0.00 C ATOM 269 NE ARG A 18 -9.911 3.456 -3.579 1.00 0.00 N ATOM 270 CZ ARG A 18 -9.581 3.283 -2.289 1.00 0.00 C ATOM 271 NH1 ARG A 18 -8.677 4.039 -1.689 1.00 0.00 N ATOM 272 NH2 ARG A 18 -10.094 2.319 -1.539 1.00 0.00 N ATOM 0 H ARG A 18 -5.336 3.810 -3.487 1.00 0.00 H new ATOM 0 HA ARG A 18 -7.182 2.812 -3.555 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -7.238 2.433 -6.547 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -8.402 1.731 -5.440 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -8.045 4.610 -6.239 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -9.462 3.591 -6.392 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -8.448 4.996 -3.904 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -9.959 5.254 -4.754 1.00 0.00 H new ATOM 0 HE ARG A 18 -10.643 2.870 -3.980 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -8.207 4.781 -2.208 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -8.450 3.880 -0.707 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -10.771 1.668 -1.938 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -9.812 2.227 -0.563 1.00 0.00 H new ATOM 286 N LYS A 19 -4.711 0.943 -4.180 1.00 0.00 N ATOM 287 CA LYS A 19 -4.145 -0.397 -4.252 1.00 0.00 C ATOM 288 C LYS A 19 -2.897 -0.561 -3.405 1.00 0.00 C ATOM 289 O LYS A 19 -1.935 0.202 -3.506 1.00 0.00 O ATOM 290 CB LYS A 19 -3.825 -0.743 -5.745 1.00 0.00 C ATOM 291 CG LYS A 19 -3.550 -2.228 -6.060 1.00 0.00 C ATOM 292 CD LYS A 19 -3.430 -2.541 -7.565 1.00 0.00 C ATOM 293 CE LYS A 19 -4.696 -2.253 -8.392 1.00 0.00 C ATOM 294 NZ LYS A 19 -4.493 -2.661 -9.798 1.00 0.00 N ATOM 0 H LYS A 19 -4.046 1.687 -3.967 1.00 0.00 H new ATOM 0 HA LYS A 19 -4.888 -1.085 -3.849 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -4.662 -0.413 -6.360 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -2.955 -0.162 -6.052 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -2.628 -2.529 -5.563 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -4.352 -2.833 -5.637 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -2.605 -1.960 -7.977 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -3.169 -3.593 -7.682 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -5.545 -2.790 -7.969 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -4.936 -1.191 -8.345 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -5.355 -2.461 -10.345 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -3.695 -2.130 -10.202 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -4.286 -3.679 -9.838 1.00 0.00 H new ATOM 308 N CYS A 20 -2.879 -1.637 -2.569 1.00 0.00 N ATOM 309 CA CYS A 20 -1.758 -2.117 -1.771 1.00 0.00 C ATOM 310 C CYS A 20 -1.202 -3.311 -2.550 1.00 0.00 C ATOM 311 O CYS A 20 -1.943 -4.108 -3.125 1.00 0.00 O ATOM 312 CB CYS A 20 -2.209 -2.485 -0.310 1.00 0.00 C ATOM 313 SG CYS A 20 -0.904 -3.013 0.876 1.00 0.00 S ATOM 0 H CYS A 20 -3.709 -2.216 -2.440 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.990 -1.357 -1.629 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.717 -1.619 0.113 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.946 -3.285 -0.377 1.00 0.00 H new ATOM 318 N ASN A 21 0.145 -3.418 -2.609 1.00 0.00 N ATOM 319 CA ASN A 21 0.986 -4.387 -3.297 1.00 0.00 C ATOM 320 C ASN A 21 1.168 -5.659 -2.464 1.00 0.00 C ATOM 321 O ASN A 21 0.876 -5.716 -1.267 1.00 0.00 O ATOM 322 CB ASN A 21 2.339 -3.635 -3.468 1.00 0.00 C ATOM 323 CG ASN A 21 3.449 -4.186 -4.309 1.00 0.00 C ATOM 324 OD1 ASN A 21 3.637 -5.377 -4.478 1.00 0.00 O ATOM 325 ND2 ASN A 21 4.316 -3.319 -4.861 1.00 0.00 N ATOM 0 H ASN A 21 0.723 -2.740 -2.112 1.00 0.00 H new ATOM 0 HA ASN A 21 0.558 -4.719 -4.243 1.00 0.00 H new ATOM 0 HB2 ASN A 21 2.103 -2.648 -3.866 1.00 0.00 H new ATOM 0 HB3 ASN A 21 2.746 -3.487 -2.468 1.00 0.00 H new ATOM 0 HD21 ASN A 21 5.107 -3.665 -5.405 1.00 0.00 H new ATOM 0 HD22 ASN A 21 4.183 -2.315 -4.736 1.00 0.00 H new ATOM 332 N ARG A 22 1.717 -6.730 -3.081 1.00 0.00 N ATOM 333 CA ARG A 22 1.989 -8.041 -2.479 1.00 0.00 C ATOM 334 C ARG A 22 3.241 -8.030 -1.599 1.00 0.00 C ATOM 335 O ARG A 22 3.366 -8.773 -0.624 1.00 0.00 O ATOM 336 CB ARG A 22 1.884 -9.237 -3.479 1.00 0.00 C ATOM 337 CG ARG A 22 2.823 -9.406 -4.690 1.00 0.00 C ATOM 338 CD ARG A 22 2.582 -8.529 -5.940 1.00 0.00 C ATOM 339 NE ARG A 22 3.639 -7.452 -6.007 1.00 0.00 N ATOM 340 CZ ARG A 22 4.696 -7.445 -6.824 1.00 0.00 C ATOM 341 NH1 ARG A 22 4.930 -8.365 -7.739 1.00 0.00 N ATOM 342 NH2 ARG A 22 5.572 -6.462 -6.683 1.00 0.00 N ATOM 0 H ARG A 22 1.994 -6.694 -4.062 1.00 0.00 H new ATOM 0 HA ARG A 22 1.168 -8.237 -1.789 1.00 0.00 H new ATOM 0 HB2 ARG A 22 1.979 -10.146 -2.885 1.00 0.00 H new ATOM 0 HB3 ARG A 22 0.869 -9.220 -3.875 1.00 0.00 H new ATOM 0 HG2 ARG A 22 3.841 -9.222 -4.348 1.00 0.00 H new ATOM 0 HG3 ARG A 22 2.775 -10.449 -5.003 1.00 0.00 H new ATOM 0 HD2 ARG A 22 2.614 -9.143 -6.840 1.00 0.00 H new ATOM 0 HD3 ARG A 22 1.590 -8.079 -5.897 1.00 0.00 H new ATOM 0 HE ARG A 22 3.537 -6.660 -5.372 1.00 0.00 H new ATOM 0 HH11 ARG A 22 4.282 -9.144 -7.856 1.00 0.00 H new ATOM 0 HH12 ARG A 22 5.759 -8.297 -8.330 1.00 0.00 H new ATOM 0 HH21 ARG A 22 5.426 -5.747 -5.970 1.00 0.00 H new ATOM 0 HH22 ARG A 22 6.393 -6.420 -7.287 1.00 0.00 H new ATOM 356 N PHE A 23 4.146 -7.068 -1.918 1.00 0.00 N ATOM 357 CA PHE A 23 5.362 -6.659 -1.238 1.00 0.00 C ATOM 358 C PHE A 23 5.119 -5.756 -0.004 1.00 0.00 C ATOM 359 O PHE A 23 6.082 -5.425 0.679 1.00 0.00 O ATOM 360 CB PHE A 23 6.256 -5.867 -2.267 1.00 0.00 C ATOM 361 CG PHE A 23 7.013 -6.721 -3.267 1.00 0.00 C ATOM 362 CD1 PHE A 23 6.865 -8.119 -3.414 1.00 0.00 C ATOM 363 CD2 PHE A 23 7.939 -6.073 -4.111 1.00 0.00 C ATOM 364 CE1 PHE A 23 7.595 -8.829 -4.377 1.00 0.00 C ATOM 365 CE2 PHE A 23 8.677 -6.776 -5.074 1.00 0.00 C ATOM 366 CZ PHE A 23 8.500 -8.157 -5.211 1.00 0.00 C ATOM 0 H PHE A 23 4.006 -6.507 -2.759 1.00 0.00 H new ATOM 0 HA PHE A 23 5.844 -7.566 -0.873 1.00 0.00 H new ATOM 0 HB2 PHE A 23 5.619 -5.173 -2.816 1.00 0.00 H new ATOM 0 HB3 PHE A 23 6.975 -5.267 -1.710 1.00 0.00 H new ATOM 0 HD1 PHE A 23 6.177 -8.650 -2.773 1.00 0.00 H new ATOM 0 HD2 PHE A 23 8.083 -5.007 -4.013 1.00 0.00 H new ATOM 0 HE1 PHE A 23 7.460 -9.896 -4.477 1.00 0.00 H new ATOM 0 HE2 PHE A 23 9.379 -6.254 -5.707 1.00 0.00 H new ATOM 0 HZ PHE A 23 9.058 -8.704 -5.957 1.00 0.00 H new ATOM 376 N ASN A 24 3.845 -5.341 0.307 1.00 0.00 N ATOM 377 CA ASN A 24 3.420 -4.501 1.443 1.00 0.00 C ATOM 378 C ASN A 24 3.512 -3.003 1.173 1.00 0.00 C ATOM 379 O ASN A 24 3.378 -2.171 2.064 1.00 0.00 O ATOM 380 CB ASN A 24 4.059 -4.833 2.840 1.00 0.00 C ATOM 381 CG ASN A 24 3.646 -6.227 3.284 1.00 0.00 C ATOM 382 OD1 ASN A 24 2.536 -6.320 3.789 1.00 0.00 O ATOM 383 ND2 ASN A 24 4.424 -7.320 3.158 1.00 0.00 N ATOM 0 H ASN A 24 3.052 -5.610 -0.275 1.00 0.00 H new ATOM 0 HA ASN A 24 2.370 -4.782 1.524 1.00 0.00 H new ATOM 0 HB2 ASN A 24 5.145 -4.770 2.776 1.00 0.00 H new ATOM 0 HB3 ASN A 24 3.740 -4.098 3.579 1.00 0.00 H new ATOM 0 HD21 ASN A 24 4.087 -8.226 3.484 1.00 0.00 H new ATOM 0 HD22 ASN A 24 5.350 -7.241 2.737 1.00 0.00 H new ATOM 390 N LYS A 25 3.734 -2.621 -0.102 1.00 0.00 N ATOM 391 CA LYS A 25 3.827 -1.245 -0.566 1.00 0.00 C ATOM 392 C LYS A 25 2.482 -0.732 -1.074 1.00 0.00 C ATOM 393 O LYS A 25 1.729 -1.489 -1.679 1.00 0.00 O ATOM 394 CB LYS A 25 4.833 -1.244 -1.766 1.00 0.00 C ATOM 395 CG LYS A 25 5.780 -0.074 -1.900 1.00 0.00 C ATOM 396 CD LYS A 25 6.785 -0.187 -3.068 1.00 0.00 C ATOM 397 CE LYS A 25 7.888 -1.254 -2.935 1.00 0.00 C ATOM 398 NZ LYS A 25 7.380 -2.607 -3.252 1.00 0.00 N ATOM 0 H LYS A 25 3.856 -3.298 -0.855 1.00 0.00 H new ATOM 0 HA LYS A 25 4.146 -0.604 0.256 1.00 0.00 H new ATOM 0 HB2 LYS A 25 5.432 -2.152 -1.699 1.00 0.00 H new ATOM 0 HB3 LYS A 25 4.254 -1.311 -2.687 1.00 0.00 H new ATOM 0 HG2 LYS A 25 5.195 0.837 -2.029 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.336 0.034 -0.969 1.00 0.00 H new ATOM 0 HD2 LYS A 25 6.224 -0.390 -3.980 1.00 0.00 H new ATOM 0 HD3 LYS A 25 7.265 0.783 -3.198 1.00 0.00 H new ATOM 0 HE2 LYS A 25 8.714 -1.009 -3.603 1.00 0.00 H new ATOM 0 HE3 LYS A 25 8.285 -1.243 -1.920 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 7.419 -3.201 -2.399 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 6.396 -2.540 -3.582 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 7.967 -3.032 -3.997 1.00 0.00 H new ATOM 412 N CYS A 26 2.159 0.583 -0.921 1.00 0.00 N ATOM 413 CA CYS A 26 1.049 1.289 -1.562 1.00 0.00 C ATOM 414 C CYS A 26 1.573 1.647 -2.949 1.00 0.00 C ATOM 415 O CYS A 26 2.536 2.402 -3.070 1.00 0.00 O ATOM 416 CB CYS A 26 0.731 2.571 -0.755 1.00 0.00 C ATOM 417 SG CYS A 26 -0.424 2.371 0.635 1.00 0.00 S ATOM 0 H CYS A 26 2.703 1.196 -0.314 1.00 0.00 H new ATOM 0 HA CYS A 26 0.135 0.697 -1.613 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.667 2.975 -0.369 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.321 3.314 -1.438 1.00 0.00 H new ATOM 422 N VAL A 27 1.016 1.006 -3.998 1.00 0.00 N ATOM 423 CA VAL A 27 1.570 1.063 -5.354 1.00 0.00 C ATOM 424 C VAL A 27 0.891 2.190 -6.173 1.00 0.00 C ATOM 425 O VAL A 27 -0.320 2.332 -6.088 1.00 0.00 O ATOM 426 CB VAL A 27 1.501 -0.295 -6.059 1.00 0.00 C ATOM 427 CG1 VAL A 27 0.072 -0.865 -6.096 1.00 0.00 C ATOM 428 CG2 VAL A 27 2.101 -0.235 -7.480 1.00 0.00 C ATOM 0 H VAL A 27 0.172 0.438 -3.922 1.00 0.00 H new ATOM 0 HA VAL A 27 2.629 1.307 -5.276 1.00 0.00 H new ATOM 0 HB VAL A 27 2.109 -0.977 -5.464 1.00 0.00 H new ATOM 0 HG11 VAL A 27 0.078 -1.828 -6.606 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -0.294 -0.996 -5.078 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -0.581 -0.175 -6.630 1.00 0.00 H new ATOM 0 HG21 VAL A 27 2.033 -1.218 -7.946 1.00 0.00 H new ATOM 0 HG22 VAL A 27 1.548 0.489 -8.078 1.00 0.00 H new ATOM 0 HG23 VAL A 27 3.147 0.067 -7.421 1.00 0.00 H new HETATM 438 N NH2 A 28 1.605 3.017 -6.967 1.00 0.00 N TER 441 NH2 A 28