USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 183 hydrogens (2 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 Single : A 1 ALA N :NH3+ -175:sc= -2.49! (180deg=-2.84!) USER MOD Single : A 4 ASN : amide:sc= -3.87 K(o=-3.9,f=-8!) USER MOD Single : A 6 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 HIS : no HD1:sc= 0.449 K(o=0.45,f=-2.5!) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -101:sc= -0.745 (180deg=-2!) USER MOD Single : A 21 LYS NZ :NH3+ -135:sc= 0.34 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 7.377 6.805 -6.687 1.00 0.00 N ATOM 2 CA ALA A 1 6.119 7.333 -6.118 1.00 0.00 C ATOM 3 C ALA A 1 4.934 6.613 -6.734 1.00 0.00 C ATOM 4 O ALA A 1 4.202 7.159 -7.563 1.00 0.00 O ATOM 5 CB ALA A 1 6.069 8.837 -6.339 1.00 0.00 C ATOM 0 H1 ALA A 1 8.187 7.240 -6.202 1.00 0.00 H new ATOM 0 H2 ALA A 1 7.410 5.773 -6.559 1.00 0.00 H new ATOM 0 H3 ALA A 1 7.420 7.029 -7.702 1.00 0.00 H new ATOM 0 HA ALA A 1 6.076 7.153 -5.044 1.00 0.00 H new ATOM 0 HB1 ALA A 1 5.144 9.235 -5.922 1.00 0.00 H new ATOM 0 HB2 ALA A 1 6.921 9.306 -5.846 1.00 0.00 H new ATOM 0 HB3 ALA A 1 6.107 9.049 -7.407 1.00 0.00 H new ATOM 13 N LEU A 2 4.853 5.307 -6.464 1.00 0.00 N ATOM 14 CA LEU A 2 3.746 4.499 -6.952 1.00 0.00 C ATOM 15 C LEU A 2 3.695 3.153 -6.246 1.00 0.00 C ATOM 16 O LEU A 2 4.453 2.906 -5.300 1.00 0.00 O ATOM 17 CB LEU A 2 3.852 4.417 -8.480 1.00 0.00 C ATOM 18 CG LEU A 2 5.181 4.005 -9.085 1.00 0.00 C ATOM 19 CD1 LEU A 2 4.942 3.591 -10.537 1.00 0.00 C ATOM 20 CD2 LEU A 2 6.191 5.142 -9.033 1.00 0.00 C ATOM 0 H LEU A 2 5.540 4.794 -5.912 1.00 0.00 H new ATOM 0 HA LEU A 2 2.787 4.960 -6.715 1.00 0.00 H new ATOM 0 HB2 LEU A 2 3.095 3.715 -8.829 1.00 0.00 H new ATOM 0 HB3 LEU A 2 3.591 5.395 -8.885 1.00 0.00 H new ATOM 0 HG LEU A 2 5.590 3.174 -8.511 1.00 0.00 H new ATOM 0 HD11 LEU A 2 5.887 3.291 -10.990 1.00 0.00 H new ATOM 0 HD12 LEU A 2 4.244 2.755 -10.567 1.00 0.00 H new ATOM 0 HD13 LEU A 2 4.525 4.432 -11.091 1.00 0.00 H new ATOM 0 HD21 LEU A 2 7.132 4.813 -9.474 1.00 0.00 H new ATOM 0 HD22 LEU A 2 5.807 5.996 -9.591 1.00 0.00 H new ATOM 0 HD23 LEU A 2 6.359 5.433 -7.996 1.00 0.00 H new ATOM 32 N CYS A 3 2.675 2.349 -6.568 1.00 0.00 N ATOM 33 CA CYS A 3 2.213 1.309 -5.618 1.00 0.00 C ATOM 34 C CYS A 3 3.377 0.307 -5.398 1.00 0.00 C ATOM 35 O CYS A 3 3.420 -0.706 -6.120 1.00 0.00 O ATOM 36 CB CYS A 3 0.892 0.739 -6.004 1.00 0.00 C ATOM 37 SG CYS A 3 0.289 -0.764 -5.107 1.00 0.00 S ATOM 0 H CYS A 3 2.162 2.388 -7.449 1.00 0.00 H new ATOM 0 HA CYS A 3 1.987 1.731 -4.639 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.144 1.522 -5.882 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.931 0.499 -7.066 1.00 0.00 H new ATOM 42 N ASN A 4 3.658 0.196 -4.079 1.00 0.00 N ATOM 43 CA ASN A 4 4.396 -0.936 -3.528 1.00 0.00 C ATOM 44 C ASN A 4 3.801 -1.368 -2.189 1.00 0.00 C ATOM 45 O ASN A 4 4.332 -0.991 -1.130 1.00 0.00 O ATOM 46 CB ASN A 4 5.879 -0.522 -3.405 1.00 0.00 C ATOM 47 CG ASN A 4 6.849 -1.633 -3.703 1.00 0.00 C ATOM 48 OD1 ASN A 4 6.508 -2.827 -3.573 1.00 0.00 O ATOM 49 ND2 ASN A 4 7.950 -1.293 -4.385 1.00 0.00 N ATOM 0 H ASN A 4 3.378 0.887 -3.383 1.00 0.00 H new ATOM 0 HA ASN A 4 4.322 -1.802 -4.186 1.00 0.00 H new ATOM 0 HB2 ASN A 4 6.072 0.308 -4.085 1.00 0.00 H new ATOM 0 HB3 ASN A 4 6.061 -0.155 -2.395 1.00 0.00 H new ATOM 0 HD21 ASN A 4 8.529 -2.016 -4.811 1.00 0.00 H new ATOM 0 HD22 ASN A 4 8.209 -0.311 -4.478 1.00 0.00 H new ATOM 56 N CYS A 5 3.010 -2.447 -2.231 1.00 0.00 N ATOM 57 CA CYS A 5 2.686 -3.205 -1.015 1.00 0.00 C ATOM 58 C CYS A 5 3.908 -3.990 -0.544 1.00 0.00 C ATOM 59 O CYS A 5 3.942 -4.442 0.617 1.00 0.00 O ATOM 60 CB CYS A 5 1.409 -3.945 -1.096 1.00 0.00 C ATOM 61 SG CYS A 5 0.862 -4.982 0.300 1.00 0.00 S ATOM 0 H CYS A 5 2.586 -2.812 -3.084 1.00 0.00 H new ATOM 0 HA CYS A 5 2.466 -2.505 -0.209 1.00 0.00 H new ATOM 0 HB2 CYS A 5 0.623 -3.214 -1.283 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.463 -4.588 -1.975 1.00 0.00 H new ATOM 66 N ASN A 6 5.046 -3.633 -1.162 1.00 0.00 N ATOM 67 CA ASN A 6 6.305 -4.302 -0.825 1.00 0.00 C ATOM 68 C ASN A 6 7.344 -3.302 -0.371 1.00 0.00 C ATOM 69 O ASN A 6 8.350 -3.661 0.257 1.00 0.00 O ATOM 70 CB ASN A 6 6.704 -5.176 -2.024 1.00 0.00 C ATOM 71 CG ASN A 6 7.083 -6.587 -1.650 1.00 0.00 C ATOM 72 OD1 ASN A 6 8.277 -6.919 -1.540 1.00 0.00 O ATOM 73 ND2 ASN A 6 6.092 -7.487 -1.653 1.00 0.00 N ATOM 0 H ASN A 6 5.118 -2.907 -1.875 1.00 0.00 H new ATOM 0 HA ASN A 6 6.199 -4.966 0.033 1.00 0.00 H new ATOM 0 HB2 ASN A 6 5.874 -5.208 -2.730 1.00 0.00 H new ATOM 0 HB3 ASN A 6 7.543 -4.709 -2.539 1.00 0.00 H new ATOM 0 HD21 ASN A 6 6.305 -8.480 -1.563 1.00 0.00 H new ATOM 0 HD22 ASN A 6 5.124 -7.179 -1.745 1.00 0.00 H new ATOM 80 N ARG A 7 7.105 -2.018 -0.639 1.00 0.00 N ATOM 81 CA ARG A 7 7.711 -0.963 0.229 1.00 0.00 C ATOM 82 C ARG A 7 6.647 -0.618 1.285 1.00 0.00 C ATOM 83 O ARG A 7 5.519 -1.127 1.213 1.00 0.00 O ATOM 84 CB ARG A 7 8.040 0.266 -0.609 1.00 0.00 C ATOM 85 CG ARG A 7 9.393 0.902 -0.331 1.00 0.00 C ATOM 86 CD ARG A 7 10.512 -0.039 -0.619 1.00 0.00 C ATOM 87 NE ARG A 7 10.695 -0.256 -2.049 1.00 0.00 N ATOM 88 CZ ARG A 7 10.323 -1.377 -2.674 1.00 0.00 C ATOM 89 NH1 ARG A 7 9.589 -2.302 -2.063 1.00 0.00 N ATOM 90 NH2 ARG A 7 10.745 -1.601 -3.920 1.00 0.00 N ATOM 0 H ARG A 7 6.528 -1.676 -1.407 1.00 0.00 H new ATOM 0 HA ARG A 7 8.635 -1.304 0.695 1.00 0.00 H new ATOM 0 HB2 ARG A 7 7.997 -0.011 -1.662 1.00 0.00 H new ATOM 0 HB3 ARG A 7 7.265 1.015 -0.445 1.00 0.00 H new ATOM 0 HG2 ARG A 7 9.506 1.799 -0.940 1.00 0.00 H new ATOM 0 HG3 ARG A 7 9.440 1.216 0.712 1.00 0.00 H new ATOM 0 HD2 ARG A 7 11.434 0.355 -0.192 1.00 0.00 H new ATOM 0 HD3 ARG A 7 10.317 -0.994 -0.130 1.00 0.00 H new ATOM 0 HE ARG A 7 11.129 0.485 -2.600 1.00 0.00 H new ATOM 0 HH11 ARG A 7 9.297 -2.164 -1.095 1.00 0.00 H new ATOM 0 HH12 ARG A 7 9.318 -3.149 -2.562 1.00 0.00 H new ATOM 0 HH21 ARG A 7 11.345 -0.920 -4.385 1.00 0.00 H new ATOM 0 HH22 ARG A 7 10.467 -2.453 -4.407 1.00 0.00 H new ATOM 104 N ILE A 8 7.112 -0.106 2.423 1.00 0.00 N ATOM 105 CA ILE A 8 6.469 -0.371 3.709 1.00 0.00 C ATOM 106 C ILE A 8 5.720 0.846 4.217 1.00 0.00 C ATOM 107 O ILE A 8 5.135 0.817 5.307 1.00 0.00 O ATOM 108 CB ILE A 8 7.535 -0.897 4.743 1.00 0.00 C ATOM 109 CG1 ILE A 8 6.828 -1.442 6.003 1.00 0.00 C ATOM 110 CG2 ILE A 8 8.509 -1.920 4.117 1.00 0.00 C ATOM 111 CD1 ILE A 8 5.638 -2.398 5.748 1.00 0.00 C ATOM 0 H ILE A 8 7.933 0.496 2.481 1.00 0.00 H new ATOM 0 HA ILE A 8 5.721 -1.152 3.575 1.00 0.00 H new ATOM 0 HB ILE A 8 8.158 -0.055 5.046 1.00 0.00 H new ATOM 0 HG12 ILE A 8 7.565 -1.965 6.613 1.00 0.00 H new ATOM 0 HG13 ILE A 8 6.471 -0.596 6.590 1.00 0.00 H new ATOM 0 HG21 ILE A 8 9.223 -2.251 4.871 1.00 0.00 H new ATOM 0 HG22 ILE A 8 7.947 -2.778 3.747 1.00 0.00 H new ATOM 0 HG23 ILE A 8 9.045 -1.454 3.290 1.00 0.00 H new ATOM 0 HD11 ILE A 8 5.218 -2.718 6.701 1.00 0.00 H new ATOM 0 HD12 ILE A 8 4.873 -1.880 5.170 1.00 0.00 H new ATOM 0 HD13 ILE A 8 5.984 -3.270 5.193 1.00 0.00 H new ATOM 123 N ILE A 9 5.501 1.802 3.318 1.00 0.00 N ATOM 124 CA ILE A 9 4.676 2.962 3.623 1.00 0.00 C ATOM 125 C ILE A 9 3.935 3.418 2.358 1.00 0.00 C ATOM 126 O ILE A 9 4.568 3.786 1.364 1.00 0.00 O ATOM 127 CB ILE A 9 5.547 4.111 4.237 1.00 0.00 C ATOM 128 CG1 ILE A 9 6.261 3.600 5.518 1.00 0.00 C ATOM 129 CG2 ILE A 9 6.562 4.704 3.228 1.00 0.00 C ATOM 130 CD1 ILE A 9 7.243 4.621 6.147 1.00 0.00 C ATOM 0 H ILE A 9 5.885 1.794 2.373 1.00 0.00 H new ATOM 0 HA ILE A 9 3.931 2.690 4.370 1.00 0.00 H new ATOM 0 HB ILE A 9 4.875 4.928 4.499 1.00 0.00 H new ATOM 0 HG12 ILE A 9 5.507 3.334 6.259 1.00 0.00 H new ATOM 0 HG13 ILE A 9 6.807 2.688 5.277 1.00 0.00 H new ATOM 0 HG21 ILE A 9 7.136 5.495 3.711 1.00 0.00 H new ATOM 0 HG22 ILE A 9 7.239 3.920 2.889 1.00 0.00 H new ATOM 0 HG23 ILE A 9 6.026 5.115 2.372 1.00 0.00 H new ATOM 0 HD11 ILE A 9 7.699 4.187 7.037 1.00 0.00 H new ATOM 0 HD12 ILE A 9 8.021 4.870 5.425 1.00 0.00 H new ATOM 0 HD13 ILE A 9 6.701 5.525 6.422 1.00 0.00 H new ATOM 142 N ILE A 10 2.648 3.103 2.300 1.00 0.00 N ATOM 143 CA ILE A 10 2.001 2.799 0.984 1.00 0.00 C ATOM 144 C ILE A 10 1.550 4.087 0.362 1.00 0.00 C ATOM 145 O ILE A 10 1.336 5.106 1.082 1.00 0.00 O ATOM 146 CB ILE A 10 1.433 1.430 0.969 1.00 0.00 C ATOM 147 CG1 ILE A 10 0.059 0.823 1.223 1.00 0.00 C ATOM 148 CG2 ILE A 10 1.958 0.574 -0.265 1.00 0.00 C ATOM 149 CD1 ILE A 10 0.130 -0.680 1.703 1.00 0.00 C ATOM 0 H ILE A 10 2.029 3.046 3.108 1.00 0.00 H new ATOM 0 HA ILE A 10 2.512 2.519 0.063 1.00 0.00 H new ATOM 0 HB ILE A 10 1.761 1.452 2.008 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -0.461 1.415 1.976 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -0.532 0.880 0.309 1.00 0.00 H new ATOM 0 HG21 ILE A 10 1.514 -0.421 -0.233 1.00 0.00 H new ATOM 0 HG22 ILE A 10 1.677 1.067 -1.196 1.00 0.00 H new ATOM 0 HG23 ILE A 10 3.043 0.489 -0.213 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -0.879 -1.057 1.868 1.00 0.00 H new ATOM 0 HD12 ILE A 10 0.623 -1.283 0.940 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.695 -0.739 2.633 1.00 0.00 H new ATOM 161 N PRO A 11 1.976 4.338 -0.918 1.00 0.00 N ATOM 162 CA PRO A 11 1.168 5.349 -1.670 1.00 0.00 C ATOM 163 C PRO A 11 -0.261 4.804 -1.843 1.00 0.00 C ATOM 164 O PRO A 11 -0.421 3.561 -1.555 1.00 0.00 O ATOM 165 CB PRO A 11 2.172 5.480 -2.806 1.00 0.00 C ATOM 166 CG PRO A 11 2.681 4.099 -3.062 1.00 0.00 C ATOM 167 CD PRO A 11 2.480 3.319 -1.786 1.00 0.00 C ATOM 0 HA PRO A 11 0.885 6.334 -1.298 1.00 0.00 H new ATOM 0 HB2 PRO A 11 1.702 5.895 -3.698 1.00 0.00 H new ATOM 0 HB3 PRO A 11 2.986 6.152 -2.533 1.00 0.00 H new ATOM 0 HG2 PRO A 11 2.142 3.635 -3.888 1.00 0.00 H new ATOM 0 HG3 PRO A 11 3.735 4.120 -3.341 1.00 0.00 H new ATOM 0 HD2 PRO A 11 1.774 2.498 -1.912 1.00 0.00 H new ATOM 0 HD3 PRO A 11 3.410 2.886 -1.417 1.00 0.00 H new ATOM 175 N HIS A 12 -1.237 5.642 -1.458 1.00 0.00 N ATOM 176 CA HIS A 12 -2.353 5.198 -0.551 1.00 0.00 C ATOM 177 C HIS A 12 -3.552 4.768 -1.366 1.00 0.00 C ATOM 178 O HIS A 12 -4.330 3.856 -0.935 1.00 0.00 O ATOM 179 CB HIS A 12 -2.550 6.166 0.586 1.00 0.00 C ATOM 180 CG HIS A 12 -2.488 7.625 0.240 1.00 0.00 C ATOM 181 ND1 HIS A 12 -2.584 8.134 -1.029 1.00 0.00 N ATOM 182 CD2 HIS A 12 -2.227 8.688 1.047 1.00 0.00 C ATOM 183 CE1 HIS A 12 -2.254 9.418 -1.008 1.00 0.00 C ATOM 184 NE2 HIS A 12 -2.054 9.780 0.239 1.00 0.00 N ATOM 0 H HIS A 12 -1.293 6.619 -1.745 1.00 0.00 H new ATOM 0 HA HIS A 12 -2.099 4.286 -0.011 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -3.519 5.964 1.042 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -1.793 5.962 1.343 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -2.167 8.674 2.125 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -2.165 10.060 -1.872 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -1.810 10.719 0.553 1.00 0.00 H new ATOM 193 N MET A 13 -3.350 4.798 -2.700 1.00 0.00 N ATOM 194 CA MET A 13 -3.891 3.822 -3.647 1.00 0.00 C ATOM 195 C MET A 13 -3.492 2.409 -3.273 1.00 0.00 C ATOM 196 O MET A 13 -4.346 1.624 -2.795 1.00 0.00 O ATOM 197 CB MET A 13 -3.511 4.223 -5.071 1.00 0.00 C ATOM 198 CG MET A 13 -3.916 5.661 -5.328 1.00 0.00 C ATOM 199 SD MET A 13 -3.523 6.040 -7.069 1.00 0.00 S ATOM 200 CE MET A 13 -3.210 7.812 -6.939 1.00 0.00 C ATOM 0 H MET A 13 -2.791 5.522 -3.151 1.00 0.00 H new ATOM 0 HA MET A 13 -4.980 3.826 -3.600 1.00 0.00 H new ATOM 0 HB2 MET A 13 -2.437 4.107 -5.216 1.00 0.00 H new ATOM 0 HB3 MET A 13 -4.002 3.564 -5.787 1.00 0.00 H new ATOM 0 HG2 MET A 13 -4.980 5.799 -5.136 1.00 0.00 H new ATOM 0 HG3 MET A 13 -3.381 6.335 -4.659 1.00 0.00 H new ATOM 0 HE1 MET A 13 -2.953 8.209 -7.921 1.00 0.00 H new ATOM 0 HE2 MET A 13 -4.104 8.313 -6.567 1.00 0.00 H new ATOM 0 HE3 MET A 13 -2.383 7.986 -6.250 1.00 0.00 H new ATOM 210 N CYS A 14 -2.189 2.192 -3.076 1.00 0.00 N ATOM 211 CA CYS A 14 -1.675 0.922 -2.606 1.00 0.00 C ATOM 212 C CYS A 14 -2.254 0.553 -1.248 1.00 0.00 C ATOM 213 O CYS A 14 -1.879 -0.555 -0.723 1.00 0.00 O ATOM 214 CB CYS A 14 -0.119 0.974 -2.500 1.00 0.00 C ATOM 215 SG CYS A 14 0.744 -0.480 -3.145 1.00 0.00 S ATOM 0 H CYS A 14 -1.469 2.896 -3.240 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.973 0.163 -3.329 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.237 1.855 -3.034 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.154 1.104 -1.453 1.00 0.00 H new ATOM 220 N TRP A 15 -2.404 1.603 -0.392 1.00 0.00 N ATOM 221 CA TRP A 15 -2.827 1.449 0.967 1.00 0.00 C ATOM 222 C TRP A 15 -4.152 0.556 1.000 1.00 0.00 C ATOM 223 O TRP A 15 -4.064 -0.672 1.090 1.00 0.00 O ATOM 224 CB TRP A 15 -3.260 2.746 1.652 1.00 0.00 C ATOM 225 CG TRP A 15 -2.243 3.664 2.203 1.00 0.00 C ATOM 226 CD1 TRP A 15 -0.885 3.669 1.992 1.00 0.00 C ATOM 227 CD2 TRP A 15 -2.498 4.715 3.168 1.00 0.00 C ATOM 228 NE1 TRP A 15 -0.285 4.442 2.986 1.00 0.00 N ATOM 229 CE2 TRP A 15 -1.245 5.240 3.545 1.00 0.00 C ATOM 230 CE3 TRP A 15 -3.659 5.420 3.507 1.00 0.00 C ATOM 231 CZ2 TRP A 15 -1.119 6.369 4.347 1.00 0.00 C ATOM 232 CZ3 TRP A 15 -3.532 6.576 4.251 1.00 0.00 C ATOM 233 CH2 TRP A 15 -2.292 7.009 4.718 1.00 0.00 C ATOM 0 H TRP A 15 -2.226 2.571 -0.659 1.00 0.00 H new ATOM 0 HA TRP A 15 -1.961 1.028 1.477 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -3.851 3.312 0.932 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -3.928 2.474 2.469 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -0.369 3.160 1.191 1.00 0.00 H new ATOM 0 HE1 TRP A 15 0.700 4.417 3.250 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -4.631 5.068 3.194 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -0.153 6.731 4.666 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -4.413 7.158 4.476 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -2.244 7.860 5.382 1.00 0.00 H new ATOM 244 N LYS A 16 -5.097 1.187 0.276 1.00 0.00 N ATOM 245 CA LYS A 16 -6.363 0.543 0.102 1.00 0.00 C ATOM 246 C LYS A 16 -6.240 -0.750 -0.671 1.00 0.00 C ATOM 247 O LYS A 16 -6.370 -1.738 0.179 1.00 0.00 O ATOM 248 CB LYS A 16 -7.466 1.432 -0.381 1.00 0.00 C ATOM 249 CG LYS A 16 -7.744 2.669 0.489 1.00 0.00 C ATOM 250 CD LYS A 16 -7.790 3.963 -0.299 1.00 0.00 C ATOM 251 CE LYS A 16 -7.836 5.191 0.520 1.00 0.00 C ATOM 252 NZ LYS A 16 -7.777 6.408 -0.297 1.00 0.00 N ATOM 0 H LYS A 16 -4.995 2.099 -0.169 1.00 0.00 H new ATOM 0 HA LYS A 16 -6.687 0.277 1.108 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -7.226 1.765 -1.391 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -8.381 0.843 -0.449 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -8.694 2.534 1.006 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -6.972 2.746 1.255 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -6.914 4.008 -0.946 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -8.665 3.944 -0.949 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -8.752 5.197 1.111 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -7.003 5.187 1.223 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -7.812 7.243 0.321 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -6.891 6.418 -0.842 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -8.586 6.427 -0.951 1.00 0.00 H new ATOM 266 N LYS A 17 -4.975 -0.917 -1.301 1.00 0.00 N ATOM 267 CA LYS A 17 -5.058 -2.125 -2.197 1.00 0.00 C ATOM 268 C LYS A 17 -3.843 -3.064 -2.153 1.00 0.00 C ATOM 269 O LYS A 17 -4.116 -4.300 -2.451 1.00 0.00 O ATOM 270 CB LYS A 17 -5.161 -1.588 -3.577 1.00 0.00 C ATOM 271 CG LYS A 17 -6.108 -0.436 -3.830 1.00 0.00 C ATOM 272 CD LYS A 17 -7.570 -0.791 -3.993 1.00 0.00 C ATOM 273 CE LYS A 17 -8.512 0.274 -3.583 1.00 0.00 C ATOM 274 NZ LYS A 17 -8.757 1.255 -4.644 1.00 0.00 N ATOM 0 H LYS A 17 -4.113 -0.376 -1.227 1.00 0.00 H new ATOM 0 HA LYS A 17 -5.904 -2.727 -1.864 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -4.164 -1.273 -3.886 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -5.454 -2.409 -4.232 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -6.018 0.269 -3.003 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -5.780 0.085 -4.730 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -7.756 -1.040 -5.038 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -7.780 -1.688 -3.410 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -9.458 -0.179 -3.287 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -8.116 0.786 -2.706 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -9.423 1.977 -4.302 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -7.860 1.710 -4.910 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -9.162 0.776 -5.473 1.00 0.00 H new ATOM 288 N CYS A 18 -2.957 -2.877 -1.240 1.00 0.00 N ATOM 289 CA CYS A 18 -2.462 -3.841 -0.234 1.00 0.00 C ATOM 290 C CYS A 18 -3.646 -4.485 0.450 1.00 0.00 C ATOM 291 O CYS A 18 -3.859 -5.696 0.354 1.00 0.00 O ATOM 292 CB CYS A 18 -1.568 -3.016 0.714 1.00 0.00 C ATOM 293 SG CYS A 18 -0.331 -3.979 1.578 1.00 0.00 S ATOM 0 H CYS A 18 -2.498 -1.972 -1.142 1.00 0.00 H new ATOM 0 HA CYS A 18 -1.880 -4.663 -0.652 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.069 -2.237 0.138 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.200 -2.515 1.447 1.00 0.00 H new ATOM 298 N GLY A 19 -4.695 -3.633 0.695 1.00 0.00 N ATOM 299 CA GLY A 19 -5.847 -4.123 1.445 1.00 0.00 C ATOM 300 C GLY A 19 -5.744 -3.563 2.921 1.00 0.00 C ATOM 301 O GLY A 19 -5.589 -4.295 3.864 1.00 0.00 O ATOM 0 H GLY A 19 -4.747 -2.660 0.393 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.775 -3.794 0.977 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.862 -5.213 1.451 1.00 0.00 H new ATOM 305 N LYS A 20 -5.345 -2.234 2.954 1.00 0.00 N ATOM 306 CA LYS A 20 -4.219 -1.847 3.768 1.00 0.00 C ATOM 307 C LYS A 20 -3.887 -0.426 4.007 1.00 0.00 C ATOM 308 O LYS A 20 -4.347 0.138 5.070 1.00 0.00 O ATOM 309 CB LYS A 20 -2.990 -2.688 3.331 1.00 0.00 C ATOM 310 CG LYS A 20 -2.674 -3.819 4.271 1.00 0.00 C ATOM 311 CD LYS A 20 -2.373 -3.317 5.694 1.00 0.00 C ATOM 312 CE LYS A 20 -3.476 -3.477 6.647 1.00 0.00 C ATOM 313 NZ LYS A 20 -4.017 -2.198 7.124 1.00 0.00 N ATOM 0 H LYS A 20 -5.791 -1.477 2.436 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.567 -2.069 4.777 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.172 -3.093 2.336 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.121 -2.035 3.255 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.515 -4.512 4.301 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.816 -4.376 3.894 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.501 -3.849 6.075 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.105 -2.262 5.643 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -4.275 -4.049 6.176 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -3.129 -4.059 7.501 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -3.639 -1.993 8.071 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -3.742 -1.439 6.469 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -5.054 -2.256 7.171 1.00 0.00 H new ATOM 327 N LYS A 21 -2.676 0.063 3.613 1.00 0.00 N ATOM 328 CA LYS A 21 -1.677 0.744 4.369 1.00 0.00 C ATOM 329 C LYS A 21 -0.651 -0.309 4.953 1.00 0.00 C ATOM 330 O LYS A 21 -0.472 -1.390 4.375 1.00 0.00 O ATOM 331 CB LYS A 21 -2.069 1.662 5.478 1.00 0.00 C ATOM 332 CG LYS A 21 -3.160 2.696 5.282 1.00 0.00 C ATOM 333 CD LYS A 21 -4.174 2.770 6.425 1.00 0.00 C ATOM 334 CE LYS A 21 -4.801 4.101 6.571 1.00 0.00 C ATOM 335 NZ LYS A 21 -3.945 5.063 7.268 1.00 0.00 N ATOM 0 H LYS A 21 -2.380 -0.042 2.643 1.00 0.00 H new ATOM 0 HA LYS A 21 -1.272 1.424 3.619 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -2.368 1.037 6.320 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -1.170 2.199 5.782 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -2.698 3.675 5.159 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -3.691 2.475 4.356 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -4.953 2.026 6.258 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -3.677 2.507 7.359 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -5.047 4.491 5.583 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -5.739 3.997 7.116 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -4.507 5.580 7.974 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -3.171 4.557 7.745 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -3.548 5.736 6.581 1.00 0.00 H new HETATM 349 N NH2 A 22 0.377 0.321 5.551 1.00 0.00 N TER 352 NH2 A 22