USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=6 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+ 145:sc= 0.00838 (180deg=0) USER MOD Single : A 4 ASN :FLIP amide:sc= -4.72! C(o=-7.2!,f=-4.7!) USER MOD Single : A 6 ASN : amide:sc= 0 X(o=0,f=0.46) USER MOD Single : A 12 HIS :FLIP no HE2:sc= -1.02 F(o=-2.9!,f=-1) 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+ 164:sc= 0 (180deg=-0.197) USER MOD Single : A 20 LYS NZ :NH3+ 132:sc= -0.0989 (180deg=-0.624) USER MOD Single : A 21 LYS NZ :NH3+ 162:sc= 1.13 (180deg=0.574!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 6.564 3.957 -11.320 1.00 0.00 N ATOM 2 CA ALA A 1 5.095 4.019 -11.440 1.00 0.00 C ATOM 3 C ALA A 1 4.477 2.814 -10.739 1.00 0.00 C ATOM 4 O ALA A 1 4.933 1.680 -10.917 1.00 0.00 O ATOM 5 CB ALA A 1 4.704 4.069 -12.910 1.00 0.00 C ATOM 0 H1 ALA A 1 6.999 4.335 -12.186 1.00 0.00 H new ATOM 0 H2 ALA A 1 6.870 4.523 -10.503 1.00 0.00 H new ATOM 0 H3 ALA A 1 6.860 2.969 -11.186 1.00 0.00 H new ATOM 0 HA ALA A 1 4.718 4.922 -10.960 1.00 0.00 H new ATOM 0 HB1 ALA A 1 3.618 4.115 -12.996 1.00 0.00 H new ATOM 0 HB2 ALA A 1 5.142 4.953 -13.373 1.00 0.00 H new ATOM 0 HB3 ALA A 1 5.071 3.175 -13.415 1.00 0.00 H new ATOM 13 N LEU A 2 3.272 3.015 -10.207 1.00 0.00 N ATOM 14 CA LEU A 2 2.421 1.930 -9.770 1.00 0.00 C ATOM 15 C LEU A 2 3.031 1.212 -8.552 1.00 0.00 C ATOM 16 O LEU A 2 3.861 1.838 -7.858 1.00 0.00 O ATOM 17 CB LEU A 2 2.075 1.035 -10.954 1.00 0.00 C ATOM 18 CG LEU A 2 1.393 1.672 -12.157 1.00 0.00 C ATOM 19 CD1 LEU A 2 0.793 0.559 -13.015 1.00 0.00 C ATOM 20 CD2 LEU A 2 0.299 2.645 -11.746 1.00 0.00 C ATOM 0 H LEU A 2 2.865 3.940 -10.070 1.00 0.00 H new ATOM 0 HA LEU A 2 1.467 2.312 -9.407 1.00 0.00 H new ATOM 0 HB2 LEU A 2 2.997 0.569 -11.301 1.00 0.00 H new ATOM 0 HB3 LEU A 2 1.431 0.234 -10.590 1.00 0.00 H new ATOM 0 HG LEU A 2 2.137 2.240 -12.716 1.00 0.00 H new ATOM 0 HD11 LEU A 2 0.299 0.995 -13.883 1.00 0.00 H new ATOM 0 HD12 LEU A 2 1.585 -0.112 -13.347 1.00 0.00 H new ATOM 0 HD13 LEU A 2 0.066 -0.002 -12.427 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -0.159 3.075 -12.637 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -0.459 2.117 -11.167 1.00 0.00 H new ATOM 0 HD23 LEU A 2 0.730 3.442 -11.139 1.00 0.00 H new ATOM 32 N CYS A 3 2.328 0.206 -8.011 1.00 0.00 N ATOM 33 CA CYS A 3 2.113 0.136 -6.538 1.00 0.00 C ATOM 34 C CYS A 3 3.194 -0.650 -5.828 1.00 0.00 C ATOM 35 O CYS A 3 3.420 -1.835 -6.083 1.00 0.00 O ATOM 36 CB CYS A 3 0.707 -0.361 -6.266 1.00 0.00 C ATOM 37 SG CYS A 3 -0.553 0.972 -6.323 1.00 0.00 S ATOM 0 H CYS A 3 1.905 -0.555 -8.543 1.00 0.00 H new ATOM 0 HA CYS A 3 2.199 1.136 -6.113 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.451 -1.126 -6.999 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.680 -0.837 -5.286 1.00 0.00 H new ATOM 42 N ASN A 4 3.469 -0.144 -4.613 1.00 0.00 N ATOM 43 CA ASN A 4 4.384 -0.810 -3.685 1.00 0.00 C ATOM 44 C ASN A 4 3.563 -1.359 -2.507 1.00 0.00 C ATOM 45 O ASN A 4 3.870 -1.030 -1.342 1.00 0.00 O ATOM 46 CB ASN A 4 5.441 0.225 -3.251 1.00 0.00 C ATOM 47 CG ASN A 4 6.858 -0.260 -3.326 1.00 0.00 C ATOM 48 OD1 ASN A 4 7.058 -1.572 -3.159 1.00 0.00 O flip ATOM 49 ND2 ASN A 4 7.742 0.467 -3.847 1.00 0.00 N flip ATOM 0 H ASN A 4 3.068 0.723 -4.256 1.00 0.00 H new ATOM 0 HA ASN A 4 4.904 -1.654 -4.139 1.00 0.00 H new ATOM 0 HB2 ASN A 4 5.341 1.112 -3.877 1.00 0.00 H new ATOM 0 HB3 ASN A 4 5.230 0.533 -2.227 1.00 0.00 H new ATOM 0 HD21 ASN A 4 7.575 1.466 -3.968 1.00 0.00 H new ATOM 0 HD22 ASN A 4 8.626 0.058 -4.149 1.00 0.00 H new ATOM 56 N CYS A 5 2.937 -2.516 -2.752 1.00 0.00 N ATOM 57 CA CYS A 5 2.625 -3.457 -1.662 1.00 0.00 C ATOM 58 C CYS A 5 3.901 -4.151 -1.179 1.00 0.00 C ATOM 59 O CYS A 5 3.904 -4.678 -0.042 1.00 0.00 O ATOM 60 CB CYS A 5 1.467 -4.320 -1.944 1.00 0.00 C ATOM 61 SG CYS A 5 0.868 -5.337 -0.509 1.00 0.00 S ATOM 0 H CYS A 5 2.639 -2.823 -3.678 1.00 0.00 H new ATOM 0 HA CYS A 5 2.264 -2.896 -0.800 1.00 0.00 H new ATOM 0 HB2 CYS A 5 0.645 -3.695 -2.293 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.726 -4.992 -2.762 1.00 0.00 H new ATOM 66 N ASN A 6 5.024 -3.547 -1.625 1.00 0.00 N ATOM 67 CA ASN A 6 6.334 -4.016 -1.188 1.00 0.00 C ATOM 68 C ASN A 6 7.121 -2.924 -0.490 1.00 0.00 C ATOM 69 O ASN A 6 8.118 -3.222 0.196 1.00 0.00 O ATOM 70 CB ASN A 6 7.033 -4.691 -2.373 1.00 0.00 C ATOM 71 CG ASN A 6 7.920 -5.849 -1.980 1.00 0.00 C ATOM 72 OD1 ASN A 6 8.719 -5.727 -1.025 1.00 0.00 O ATOM 73 ND2 ASN A 6 7.526 -7.058 -2.403 1.00 0.00 N ATOM 0 H ASN A 6 5.041 -2.756 -2.269 1.00 0.00 H new ATOM 0 HA ASN A 6 6.237 -4.777 -0.413 1.00 0.00 H new ATOM 0 HB2 ASN A 6 6.278 -5.046 -3.074 1.00 0.00 H new ATOM 0 HB3 ASN A 6 7.633 -3.949 -2.900 1.00 0.00 H new ATOM 0 HD21 ASN A 6 7.878 -7.898 -1.945 1.00 0.00 H new ATOM 0 HD22 ASN A 6 6.874 -7.138 -3.183 1.00 0.00 H new ATOM 80 N ARG A 7 6.532 -1.743 -0.339 1.00 0.00 N ATOM 81 CA ARG A 7 6.755 -0.888 0.822 1.00 0.00 C ATOM 82 C ARG A 7 5.614 -1.173 1.842 1.00 0.00 C ATOM 83 O ARG A 7 4.573 -1.700 1.450 1.00 0.00 O ATOM 84 CB ARG A 7 6.706 0.589 0.465 1.00 0.00 C ATOM 85 CG ARG A 7 7.746 1.179 -0.446 1.00 0.00 C ATOM 86 CD ARG A 7 9.059 0.484 -0.471 1.00 0.00 C ATOM 87 NE ARG A 7 9.553 0.302 -1.831 1.00 0.00 N ATOM 88 CZ ARG A 7 10.270 -0.755 -2.216 1.00 0.00 C ATOM 89 NH1 ARG A 7 10.372 -1.838 -1.451 1.00 0.00 N ATOM 90 NH2 ARG A 7 10.841 -0.753 -3.421 1.00 0.00 N ATOM 0 H ARG A 7 5.884 -1.350 -1.021 1.00 0.00 H new ATOM 0 HA ARG A 7 7.744 -1.106 1.226 1.00 0.00 H new ATOM 0 HB2 ARG A 7 5.733 0.781 0.012 1.00 0.00 H new ATOM 0 HB3 ARG A 7 6.739 1.149 1.399 1.00 0.00 H new ATOM 0 HG2 ARG A 7 7.346 1.194 -1.460 1.00 0.00 H new ATOM 0 HG3 ARG A 7 7.911 2.216 -0.153 1.00 0.00 H new ATOM 0 HD2 ARG A 7 9.785 1.058 0.105 1.00 0.00 H new ATOM 0 HD3 ARG A 7 8.965 -0.488 0.014 1.00 0.00 H new ATOM 0 HE ARG A 7 9.339 1.020 -2.523 1.00 0.00 H new ATOM 0 HH11 ARG A 7 9.896 -1.872 -0.549 1.00 0.00 H new ATOM 0 HH12 ARG A 7 10.926 -2.635 -1.766 1.00 0.00 H new ATOM 0 HH21 ARG A 7 10.727 0.051 -4.038 1.00 0.00 H new ATOM 0 HH22 ARG A 7 11.391 -1.556 -3.726 1.00 0.00 H new ATOM 104 N ILE A 8 5.663 -0.353 2.892 1.00 0.00 N ATOM 105 CA ILE A 8 4.580 -0.320 3.862 1.00 0.00 C ATOM 106 C ILE A 8 4.536 1.042 4.554 1.00 0.00 C ATOM 107 O ILE A 8 3.899 1.192 5.597 1.00 0.00 O ATOM 108 CB ILE A 8 4.706 -1.514 4.870 1.00 0.00 C ATOM 109 CG1 ILE A 8 5.934 -1.299 5.794 1.00 0.00 C ATOM 110 CG2 ILE A 8 3.414 -1.785 5.668 1.00 0.00 C ATOM 111 CD1 ILE A 8 6.475 -2.600 6.438 1.00 0.00 C ATOM 0 H ILE A 8 6.432 0.288 3.087 1.00 0.00 H new ATOM 0 HA ILE A 8 3.627 -0.448 3.349 1.00 0.00 H new ATOM 0 HB ILE A 8 4.864 -2.419 4.283 1.00 0.00 H new ATOM 0 HG12 ILE A 8 6.732 -0.832 5.217 1.00 0.00 H new ATOM 0 HG13 ILE A 8 5.662 -0.600 6.585 1.00 0.00 H new ATOM 0 HG21 ILE A 8 3.574 -2.624 6.345 1.00 0.00 H new ATOM 0 HG22 ILE A 8 3.150 -0.898 6.244 1.00 0.00 H new ATOM 0 HG23 ILE A 8 2.604 -2.024 4.979 1.00 0.00 H new ATOM 0 HD11 ILE A 8 7.332 -2.365 7.069 1.00 0.00 H new ATOM 0 HD12 ILE A 8 5.694 -3.058 7.044 1.00 0.00 H new ATOM 0 HD13 ILE A 8 6.780 -3.294 5.655 1.00 0.00 H new ATOM 123 N ILE A 9 5.048 2.072 3.874 1.00 0.00 N ATOM 124 CA ILE A 9 4.437 3.420 4.046 1.00 0.00 C ATOM 125 C ILE A 9 3.805 3.796 2.689 1.00 0.00 C ATOM 126 O ILE A 9 4.526 4.285 1.804 1.00 0.00 O ATOM 127 CB ILE A 9 5.485 4.448 4.535 1.00 0.00 C ATOM 128 CG1 ILE A 9 6.700 4.481 3.558 1.00 0.00 C ATOM 129 CG2 ILE A 9 4.906 5.872 4.745 1.00 0.00 C ATOM 130 CD1 ILE A 9 8.074 4.630 4.250 1.00 0.00 C ATOM 0 H ILE A 9 5.838 2.022 3.231 1.00 0.00 H new ATOM 0 HA ILE A 9 3.667 3.416 4.817 1.00 0.00 H new ATOM 0 HB ILE A 9 5.816 4.113 5.518 1.00 0.00 H new ATOM 0 HG12 ILE A 9 6.701 3.564 2.969 1.00 0.00 H new ATOM 0 HG13 ILE A 9 6.567 5.308 2.860 1.00 0.00 H new ATOM 0 HG21 ILE A 9 5.697 6.539 5.088 1.00 0.00 H new ATOM 0 HG22 ILE A 9 4.501 6.243 3.803 1.00 0.00 H new ATOM 0 HG23 ILE A 9 4.113 5.836 5.492 1.00 0.00 H new ATOM 0 HD11 ILE A 9 8.861 4.644 3.496 1.00 0.00 H new ATOM 0 HD12 ILE A 9 8.097 5.561 4.816 1.00 0.00 H new ATOM 0 HD13 ILE A 9 8.234 3.790 4.926 1.00 0.00 H new ATOM 142 N ILE A 10 2.804 2.969 2.358 1.00 0.00 N ATOM 143 CA ILE A 10 2.294 2.835 1.001 1.00 0.00 C ATOM 144 C ILE A 10 1.831 4.158 0.466 1.00 0.00 C ATOM 145 O ILE A 10 1.523 5.128 1.166 1.00 0.00 O ATOM 146 CB ILE A 10 1.685 1.467 0.768 1.00 0.00 C ATOM 147 CG1 ILE A 10 0.441 0.744 1.204 1.00 0.00 C ATOM 148 CG2 ILE A 10 1.961 0.886 -0.668 1.00 0.00 C ATOM 149 CD1 ILE A 10 0.650 -0.756 1.640 1.00 0.00 C ATOM 0 H ILE A 10 2.327 2.373 3.035 1.00 0.00 H new ATOM 0 HA ILE A 10 2.996 2.696 0.179 1.00 0.00 H new ATOM 0 HB ILE A 10 2.196 1.360 1.725 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -0.002 1.289 2.038 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -0.280 0.770 0.387 1.00 0.00 H new ATOM 0 HG21 ILE A 10 1.494 -0.095 -0.760 1.00 0.00 H new ATOM 0 HG22 ILE A 10 1.544 1.558 -1.419 1.00 0.00 H new ATOM 0 HG23 ILE A 10 3.036 0.792 -0.822 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -0.307 -1.186 1.936 1.00 0.00 H new ATOM 0 HD12 ILE A 10 1.060 -1.324 0.805 1.00 0.00 H new ATOM 0 HD13 ILE A 10 1.342 -0.797 2.481 1.00 0.00 H new ATOM 161 N PRO A 11 2.086 4.383 -0.873 1.00 0.00 N ATOM 162 CA PRO A 11 1.202 5.327 -1.584 1.00 0.00 C ATOM 163 C PRO A 11 -0.270 4.811 -1.469 1.00 0.00 C ATOM 164 O PRO A 11 -0.404 3.641 -1.039 1.00 0.00 O ATOM 165 CB PRO A 11 1.799 5.089 -3.015 1.00 0.00 C ATOM 166 CG PRO A 11 3.180 4.526 -2.792 1.00 0.00 C ATOM 167 CD PRO A 11 2.782 3.465 -1.731 1.00 0.00 C ATOM 0 HA PRO A 11 1.166 6.365 -1.254 1.00 0.00 H new ATOM 0 HB2 PRO A 11 1.181 4.396 -3.587 1.00 0.00 H new ATOM 0 HB3 PRO A 11 1.842 6.019 -3.581 1.00 0.00 H new ATOM 0 HG2 PRO A 11 3.617 4.092 -3.691 1.00 0.00 H new ATOM 0 HG3 PRO A 11 3.889 5.264 -2.417 1.00 0.00 H new ATOM 0 HD2 PRO A 11 2.148 2.671 -2.125 1.00 0.00 H new ATOM 0 HD3 PRO A 11 3.636 2.984 -1.254 1.00 0.00 H new ATOM 175 N HIS A 12 -1.211 5.717 -1.288 1.00 0.00 N ATOM 176 CA HIS A 12 -2.276 5.457 -0.221 1.00 0.00 C ATOM 177 C HIS A 12 -3.562 5.018 -0.892 1.00 0.00 C ATOM 178 O HIS A 12 -4.194 4.013 -0.415 1.00 0.00 O ATOM 179 CB HIS A 12 -2.244 6.534 0.784 1.00 0.00 C ATOM 180 CG HIS A 12 -3.522 7.273 1.117 1.00 0.00 C ATOM 181 ND1 HIS A 12 -3.731 8.047 2.233 1.00 0.00 N flip ATOM 182 CD2 HIS A 12 -4.253 7.911 0.124 1.00 0.00 C flip ATOM 183 CE1 HIS A 12 -4.840 8.806 1.977 1.00 0.00 C flip ATOM 184 NE2 HIS A 12 -5.055 8.805 0.679 1.00 0.00 N flip ATOM 0 H HIS A 12 -1.299 6.593 -1.802 1.00 0.00 H new ATOM 0 HA HIS A 12 -2.092 4.597 0.423 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -1.862 6.106 1.711 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -1.516 7.273 0.450 1.00 0.00 H new ATOM 0 HD1 HIS A 12 -3.170 8.054 3.085 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -4.179 7.709 -0.934 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -5.438 9.319 2.716 1.00 0.00 H new ATOM 193 N MET A 13 -3.545 5.121 -2.239 1.00 0.00 N ATOM 194 CA MET A 13 -4.155 4.156 -3.150 1.00 0.00 C ATOM 195 C MET A 13 -3.538 2.774 -2.952 1.00 0.00 C ATOM 196 O MET A 13 -4.147 1.853 -2.368 1.00 0.00 O ATOM 197 CB MET A 13 -4.076 4.640 -4.593 1.00 0.00 C ATOM 198 CG MET A 13 -4.399 6.112 -4.703 1.00 0.00 C ATOM 199 SD MET A 13 -3.986 6.650 -6.399 1.00 0.00 S ATOM 200 CE MET A 13 -3.702 8.407 -6.105 1.00 0.00 C ATOM 0 H MET A 13 -3.095 5.898 -2.723 1.00 0.00 H new ATOM 0 HA MET A 13 -5.216 4.068 -2.915 1.00 0.00 H new ATOM 0 HB2 MET A 13 -3.076 4.456 -4.985 1.00 0.00 H new ATOM 0 HB3 MET A 13 -4.770 4.067 -5.208 1.00 0.00 H new ATOM 0 HG2 MET A 13 -5.454 6.288 -4.493 1.00 0.00 H new ATOM 0 HG3 MET A 13 -3.828 6.684 -3.971 1.00 0.00 H new ATOM 0 HE1 MET A 13 -3.437 8.895 -7.043 1.00 0.00 H new ATOM 0 HE2 MET A 13 -4.609 8.860 -5.704 1.00 0.00 H new ATOM 0 HE3 MET A 13 -2.888 8.529 -5.390 1.00 0.00 H new ATOM 210 N CYS A 14 -2.224 2.730 -3.030 1.00 0.00 N ATOM 211 CA CYS A 14 -1.441 1.506 -2.917 1.00 0.00 C ATOM 212 C CYS A 14 -1.652 0.871 -1.565 1.00 0.00 C ATOM 213 O CYS A 14 -1.779 -0.351 -1.410 1.00 0.00 O ATOM 214 CB CYS A 14 0.001 1.843 -3.341 1.00 0.00 C ATOM 215 SG CYS A 14 0.077 2.437 -5.085 1.00 0.00 S ATOM 0 H CYS A 14 -1.652 3.562 -3.177 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.763 0.713 -3.592 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.406 2.608 -2.678 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.629 0.959 -3.230 1.00 0.00 H new ATOM 220 N TRP A 15 -2.154 1.721 -0.617 1.00 0.00 N ATOM 221 CA TRP A 15 -2.442 1.322 0.736 1.00 0.00 C ATOM 222 C TRP A 15 -3.750 0.409 0.670 1.00 0.00 C ATOM 223 O TRP A 15 -3.685 -0.772 0.843 1.00 0.00 O ATOM 224 CB TRP A 15 -2.847 2.371 1.706 1.00 0.00 C ATOM 225 CG TRP A 15 -1.963 3.364 2.328 1.00 0.00 C ATOM 226 CD1 TRP A 15 -0.621 3.589 2.090 1.00 0.00 C ATOM 227 CD2 TRP A 15 -2.371 4.410 3.241 1.00 0.00 C ATOM 228 NE1 TRP A 15 -0.134 4.462 3.049 1.00 0.00 N ATOM 229 CE2 TRP A 15 -1.193 5.001 3.728 1.00 0.00 C ATOM 230 CE3 TRP A 15 -3.611 4.923 3.616 1.00 0.00 C ATOM 231 CZ2 TRP A 15 -1.221 6.134 4.552 1.00 0.00 C ATOM 232 CZ3 TRP A 15 -3.640 6.003 4.476 1.00 0.00 C ATOM 233 CH2 TRP A 15 -2.468 6.573 4.969 1.00 0.00 C ATOM 0 H TRP A 15 -2.360 2.702 -0.804 1.00 0.00 H new ATOM 0 HA TRP A 15 -1.503 0.889 1.081 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -3.629 2.945 1.208 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -3.319 1.840 2.533 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -0.045 3.155 1.286 1.00 0.00 H new ATOM 0 HE1 TRP A 15 0.850 4.669 3.221 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -4.526 4.487 3.244 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -0.314 6.641 4.848 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -4.593 6.415 4.773 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -2.532 7.374 5.691 1.00 0.00 H new ATOM 244 N LYS A 16 -4.793 1.106 0.202 1.00 0.00 N ATOM 245 CA LYS A 16 -6.082 0.483 0.211 1.00 0.00 C ATOM 246 C LYS A 16 -6.065 -0.822 -0.637 1.00 0.00 C ATOM 247 O LYS A 16 -5.982 -1.823 0.220 1.00 0.00 O ATOM 248 CB LYS A 16 -7.215 1.356 -0.225 1.00 0.00 C ATOM 249 CG LYS A 16 -7.318 2.730 0.446 1.00 0.00 C ATOM 250 CD LYS A 16 -7.242 3.883 -0.540 1.00 0.00 C ATOM 251 CE LYS A 16 -6.954 5.200 0.056 1.00 0.00 C ATOM 252 NZ LYS A 16 -7.427 6.308 -0.782 1.00 0.00 N ATOM 0 H LYS A 16 -4.757 2.056 -0.167 1.00 0.00 H new ATOM 0 HA LYS A 16 -6.273 0.258 1.260 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -7.134 1.507 -1.301 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -8.147 0.819 -0.048 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -8.258 2.790 0.994 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -6.516 2.832 1.177 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -6.471 3.659 -1.277 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -8.189 3.944 -1.077 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -7.425 5.263 1.037 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -5.880 5.298 0.212 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -7.202 7.213 -0.321 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -6.959 6.266 -1.710 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -8.456 6.232 -0.910 1.00 0.00 H new ATOM 266 N LYS A 17 -4.906 -0.901 -1.441 1.00 0.00 N ATOM 267 CA LYS A 17 -4.951 -2.061 -2.337 1.00 0.00 C ATOM 268 C LYS A 17 -3.755 -3.043 -2.283 1.00 0.00 C ATOM 269 O LYS A 17 -4.024 -4.257 -2.566 1.00 0.00 O ATOM 270 CB LYS A 17 -5.001 -1.536 -3.744 1.00 0.00 C ATOM 271 CG LYS A 17 -6.256 -0.923 -4.267 1.00 0.00 C ATOM 272 CD LYS A 17 -6.367 0.591 -4.213 1.00 0.00 C ATOM 273 CE LYS A 17 -6.890 1.213 -5.450 1.00 0.00 C ATOM 274 NZ LYS A 17 -7.342 2.592 -5.242 1.00 0.00 N ATOM 0 H LYS A 17 -4.095 -0.283 -1.466 1.00 0.00 H new ATOM 0 HA LYS A 17 -5.820 -2.632 -2.009 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -4.212 -0.791 -3.840 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -4.742 -2.361 -4.407 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -6.376 -1.233 -5.305 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -7.094 -1.343 -3.710 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -7.016 0.866 -3.381 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -5.382 1.007 -4.000 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -6.113 1.201 -6.214 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -7.720 0.616 -5.829 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -7.441 3.067 -6.162 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -8.261 2.586 -4.755 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -6.646 3.102 -4.662 1.00 0.00 H new ATOM 288 N CYS A 18 -2.837 -2.763 -1.426 1.00 0.00 N ATOM 289 CA CYS A 18 -2.141 -3.740 -0.568 1.00 0.00 C ATOM 290 C CYS A 18 -3.165 -4.453 0.291 1.00 0.00 C ATOM 291 O CYS A 18 -3.258 -5.688 0.317 1.00 0.00 O ATOM 292 CB CYS A 18 -1.063 -2.958 0.168 1.00 0.00 C ATOM 293 SG CYS A 18 0.217 -4.013 0.912 1.00 0.00 S ATOM 0 H CYS A 18 -2.513 -1.808 -1.274 1.00 0.00 H new ATOM 0 HA CYS A 18 -1.639 -4.546 -1.104 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.591 -2.263 -0.527 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.530 -2.360 0.950 1.00 0.00 H new ATOM 298 N GLY A 19 -4.277 -3.723 0.596 1.00 0.00 N ATOM 299 CA GLY A 19 -5.331 -4.207 1.459 1.00 0.00 C ATOM 300 C GLY A 19 -5.133 -3.627 2.908 1.00 0.00 C ATOM 301 O GLY A 19 -5.121 -4.269 3.915 1.00 0.00 O ATOM 0 H GLY A 19 -4.443 -2.783 0.236 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.303 -3.908 1.066 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.320 -5.297 1.488 1.00 0.00 H new ATOM 305 N LYS A 20 -4.768 -2.277 2.932 1.00 0.00 N ATOM 306 CA LYS A 20 -3.521 -1.930 3.598 1.00 0.00 C ATOM 307 C LYS A 20 -3.226 -0.499 3.880 1.00 0.00 C ATOM 308 O LYS A 20 -3.689 0.034 4.953 1.00 0.00 O ATOM 309 CB LYS A 20 -2.390 -2.636 2.810 1.00 0.00 C ATOM 310 CG LYS A 20 -2.153 -4.072 3.260 1.00 0.00 C ATOM 311 CD LYS A 20 -0.927 -4.108 4.209 1.00 0.00 C ATOM 312 CE LYS A 20 -1.282 -3.692 5.579 1.00 0.00 C ATOM 313 NZ LYS A 20 -2.336 -4.478 6.199 1.00 0.00 N ATOM 0 H LYS A 20 -5.295 -1.504 2.525 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.616 -2.283 4.625 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.637 -2.631 1.748 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.466 -2.069 2.925 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.036 -4.457 3.771 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.979 -4.713 2.396 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.514 -5.116 4.231 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.147 -3.453 3.821 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.390 -3.748 6.204 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.591 -2.647 5.558 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.043 -4.757 7.157 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -3.206 -3.910 6.254 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.514 -5.330 5.630 1.00 0.00 H new ATOM 327 N LYS A 21 -2.028 0.017 3.476 1.00 0.00 N ATOM 328 CA LYS A 21 -1.102 0.794 4.236 1.00 0.00 C ATOM 329 C LYS A 21 -0.244 -0.063 5.183 1.00 0.00 C ATOM 330 O LYS A 21 -0.671 -0.681 6.147 1.00 0.00 O ATOM 331 CB LYS A 21 -1.691 1.988 4.943 1.00 0.00 C ATOM 332 CG LYS A 21 -2.049 1.977 6.402 1.00 0.00 C ATOM 333 CD LYS A 21 -1.568 3.238 7.135 1.00 0.00 C ATOM 334 CE LYS A 21 -2.603 3.910 7.931 1.00 0.00 C ATOM 335 NZ LYS A 21 -2.863 5.284 7.479 1.00 0.00 N ATOM 0 H LYS A 21 -1.692 -0.134 2.525 1.00 0.00 H new ATOM 0 HA LYS A 21 -0.442 1.218 3.479 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -0.988 2.809 4.802 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -2.600 2.251 4.403 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -3.130 1.890 6.507 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -1.611 1.097 6.874 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -0.740 2.968 7.791 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -1.177 3.943 6.401 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -3.527 3.334 7.879 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -2.297 3.928 8.977 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -3.780 5.604 7.850 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -2.111 5.912 7.827 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -2.882 5.310 6.439 1.00 0.00 H new HETATM 349 N NH2 A 22 1.072 0.066 4.938 1.00 0.00 N TER 352 NH2 A 22