USER MOD reduce.3.24.130724 H: found=0, std=0, add=132, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 129 hydrogens (16 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 10 TYS HN2 : A 10 TYS N : A 9 ILE C :(H bumps) USER MOD NoAdj-H: A 14 TYS HN2 : A 14 TYS N : A 13 ASN C :(H bumps) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYS O3 : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= -2 K(o=-2,f=-0.31!) USER MOD Single : A 14 TYS O3 : rot 180:sc= -0.0278 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 LYS NZ :NH3+ -161:sc= 0 (180deg=-0.0103) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 7 -12.803 1.188 4.824 1.00 0.00 N ATOM 2 CA SER A 7 -11.821 1.171 5.891 1.00 0.00 C ATOM 3 C SER A 7 -10.721 0.116 5.708 1.00 0.00 C ATOM 4 O SER A 7 -9.749 0.131 6.458 1.00 0.00 O ATOM 5 CB SER A 7 -12.551 0.946 7.204 1.00 0.00 C ATOM 6 OG SER A 7 -12.322 2.012 8.110 1.00 0.00 O ATOM 0 HA SER A 7 -11.306 2.132 5.880 1.00 0.00 H new ATOM 0 HB2 SER A 7 -13.620 0.849 7.016 1.00 0.00 H new ATOM 0 HB3 SER A 7 -12.220 0.009 7.651 1.00 0.00 H new ATOM 0 HG SER A 7 -12.805 1.841 8.945 1.00 0.00 H new ATOM 12 N PRO A 8 -10.811 -0.803 4.716 1.00 0.00 N ATOM 13 CA PRO A 8 -9.774 -1.801 4.503 1.00 0.00 C ATOM 14 C PRO A 8 -8.691 -1.276 3.585 1.00 0.00 C ATOM 15 O PRO A 8 -8.056 -2.028 2.846 1.00 0.00 O ATOM 16 CB PRO A 8 -10.531 -2.936 3.839 1.00 0.00 C ATOM 17 CG PRO A 8 -11.558 -2.244 3.014 1.00 0.00 C ATOM 18 CD PRO A 8 -11.878 -0.938 3.712 1.00 0.00 C ATOM 0 HA PRO A 8 -9.266 -2.093 5.422 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -9.873 -3.551 3.225 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -10.988 -3.597 4.576 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -11.185 -2.062 2.006 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -12.453 -2.859 2.916 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -11.878 -0.101 3.014 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -12.863 -0.965 4.177 1.00 0.00 H new ATOM 26 N ILE A 9 -8.500 0.030 3.637 1.00 0.00 N ATOM 27 CA ILE A 9 -7.511 0.687 2.817 1.00 0.00 C ATOM 28 C ILE A 9 -6.120 0.362 3.294 1.00 0.00 C ATOM 29 O ILE A 9 -5.192 0.221 2.505 1.00 0.00 O ATOM 30 CB ILE A 9 -7.721 2.210 2.808 1.00 0.00 C ATOM 31 CG1 ILE A 9 -7.365 2.819 4.168 1.00 0.00 C ATOM 32 CG2 ILE A 9 -9.163 2.526 2.453 1.00 0.00 C ATOM 33 CD1 ILE A 9 -5.891 3.117 4.337 1.00 0.00 C ATOM 0 H ILE A 9 -9.025 0.657 4.246 1.00 0.00 H new ATOM 0 HA ILE A 9 -7.629 0.317 1.799 1.00 0.00 H new ATOM 0 HB ILE A 9 -7.061 2.647 2.059 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -7.930 3.741 4.302 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -7.680 2.135 4.956 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -9.308 3.606 2.448 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -9.391 2.124 1.466 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -9.827 2.075 3.190 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -5.717 3.546 5.324 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -5.319 2.194 4.237 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -5.573 3.826 3.572 1.00 0.00 H new HETATM 45 N TYS A 10 -5.991 0.234 4.592 1.00 0.00 N HETATM 46 CA TYS A 10 -4.696 -0.091 5.182 1.00 0.00 C HETATM 47 CB TYS A 10 -4.725 -0.062 6.712 1.00 0.00 C HETATM 48 CG TYS A 10 -6.038 -0.404 7.332 1.00 0.00 C HETATM 49 CD1 TYS A 10 -6.431 0.247 8.480 1.00 0.00 C HETATM 50 CD2 TYS A 10 -6.874 -1.361 6.791 1.00 0.00 C HETATM 51 CE1 TYS A 10 -7.621 -0.041 9.086 1.00 0.00 C HETATM 52 CE2 TYS A 10 -8.079 -1.661 7.392 1.00 0.00 C HETATM 53 CZ TYS A 10 -8.451 -0.998 8.544 1.00 0.00 C HETATM 54 OH TYS A 10 -9.672 -1.258 9.123 1.00 0.00 O HETATM 55 S TYS A 10 -9.719 -1.583 10.617 1.00 0.00 S HETATM 56 O1 TYS A 10 -8.852 -2.692 11.060 1.00 0.00 O HETATM 57 O2 TYS A 10 -9.515 -0.316 11.374 1.00 0.00 O HETATM 58 O3 TYS A 10 -11.175 -1.968 10.746 1.00 0.00 O HETATM 59 C TYS A 10 -4.196 -1.446 4.687 1.00 0.00 C HETATM 60 O TYS A 10 -3.016 -1.765 4.821 1.00 0.00 O HETATM 0 HO3 TYS A 10 -11.368 -2.211 11.676 1.00 0.00 H new HETATM 0 HE2 TYS A 10 -8.734 -2.418 6.959 1.00 0.00 H new HETATM 0 HE1 TYS A 10 -7.913 0.485 9.995 1.00 0.00 H new HETATM 0 HD2 TYS A 10 -6.579 -1.884 5.881 1.00 0.00 H new HETATM 0 HD1 TYS A 10 -5.780 1.006 8.913 1.00 0.00 H new HETATM 0 HB3 TYS A 10 -3.973 -0.757 7.086 1.00 0.00 H new HETATM 0 HB2 TYS A 10 -4.433 0.934 7.046 1.00 0.00 H new HETATM 0 HA TYS A 10 -4.002 0.684 4.857 1.00 0.00 H new HETATM 0 H TYS A 10 -6.787 0.447 5.194 1.00 0.00 H new ATOM 69 N ASP A 11 -5.094 -2.236 4.099 1.00 0.00 N ATOM 70 CA ASP A 11 -4.728 -3.543 3.571 1.00 0.00 C ATOM 71 C ASP A 11 -4.071 -3.417 2.200 1.00 0.00 C ATOM 72 O ASP A 11 -3.572 -4.401 1.653 1.00 0.00 O ATOM 73 CB ASP A 11 -5.957 -4.445 3.467 1.00 0.00 C ATOM 74 CG ASP A 11 -6.165 -5.288 4.709 1.00 0.00 C ATOM 75 OD1 ASP A 11 -5.159 -5.692 5.328 1.00 0.00 O ATOM 76 OD2 ASP A 11 -7.336 -5.543 5.064 1.00 0.00 O ATOM 0 H ASP A 11 -6.077 -1.992 3.978 1.00 0.00 H new ATOM 0 HA ASP A 11 -4.013 -3.989 4.262 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -6.841 -3.831 3.297 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -5.852 -5.099 2.601 1.00 0.00 H new ATOM 81 N ILE A 12 -4.072 -2.205 1.642 1.00 0.00 N ATOM 82 CA ILE A 12 -3.470 -1.977 0.333 1.00 0.00 C ATOM 83 C ILE A 12 -1.953 -1.827 0.420 1.00 0.00 C ATOM 84 O ILE A 12 -1.320 -1.302 -0.495 1.00 0.00 O ATOM 85 CB ILE A 12 -4.073 -0.745 -0.373 1.00 0.00 C ATOM 86 CG1 ILE A 12 -3.659 0.553 0.323 1.00 0.00 C ATOM 87 CG2 ILE A 12 -5.589 -0.857 -0.424 1.00 0.00 C ATOM 88 CD1 ILE A 12 -2.409 1.180 -0.255 1.00 0.00 C ATOM 0 H ILE A 12 -4.479 -1.375 2.073 1.00 0.00 H new ATOM 0 HA ILE A 12 -3.697 -2.862 -0.261 1.00 0.00 H new ATOM 0 HB ILE A 12 -3.685 -0.717 -1.391 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -4.478 1.269 0.256 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -3.498 0.352 1.382 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -6.002 0.019 -0.925 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -5.869 -1.755 -0.974 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -5.984 -0.915 0.590 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -2.177 2.096 0.288 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -1.576 0.483 -0.163 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -2.572 1.414 -1.307 1.00 0.00 H new ATOM 100 N ASN A 13 -1.372 -2.306 1.516 1.00 0.00 N ATOM 101 CA ASN A 13 0.069 -2.236 1.705 1.00 0.00 C ATOM 102 C ASN A 13 0.784 -3.279 0.884 1.00 0.00 C ATOM 103 O ASN A 13 2.010 -3.296 0.826 1.00 0.00 O ATOM 104 CB ASN A 13 0.431 -2.417 3.168 1.00 0.00 C ATOM 105 CG ASN A 13 -0.287 -3.589 3.812 1.00 0.00 C ATOM 106 OD1 ASN A 13 -1.189 -3.407 4.629 1.00 0.00 O ATOM 107 ND2 ASN A 13 0.117 -4.801 3.450 1.00 0.00 N ATOM 0 H ASN A 13 -1.878 -2.746 2.285 1.00 0.00 H new ATOM 0 HA ASN A 13 0.388 -1.248 1.372 1.00 0.00 H new ATOM 0 HB2 ASN A 13 1.507 -2.564 3.255 1.00 0.00 H new ATOM 0 HB3 ASN A 13 0.189 -1.505 3.713 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -0.325 -5.627 3.853 1.00 0.00 H new ATOM 0 HD22 ASN A 13 0.869 -4.906 2.769 1.00 0.00 H new HETATM 114 N TYS A 14 0.028 -4.139 0.233 1.00 0.00 N HETATM 115 CA TYS A 14 0.629 -5.162 -0.594 1.00 0.00 C HETATM 116 CB TYS A 14 -0.437 -6.082 -1.189 1.00 0.00 C HETATM 117 CG TYS A 14 -1.611 -5.373 -1.813 1.00 0.00 C HETATM 118 CD1 TYS A 14 -2.726 -6.092 -2.198 1.00 0.00 C HETATM 119 CD2 TYS A 14 -1.614 -4.003 -2.011 1.00 0.00 C HETATM 120 CE1 TYS A 14 -3.812 -5.471 -2.765 1.00 0.00 C HETATM 121 CE2 TYS A 14 -2.698 -3.368 -2.579 1.00 0.00 C HETATM 122 CZ TYS A 14 -3.800 -4.105 -2.958 1.00 0.00 C HETATM 123 OH TYS A 14 -4.748 -3.527 -3.773 1.00 0.00 O HETATM 124 S TYS A 14 -6.221 -3.861 -3.534 1.00 0.00 S HETATM 125 O1 TYS A 14 -6.496 -4.785 -2.416 1.00 0.00 O HETATM 126 O2 TYS A 14 -6.816 -4.287 -4.832 1.00 0.00 O HETATM 127 O3 TYS A 14 -6.745 -2.480 -3.217 1.00 0.00 O HETATM 128 C TYS A 14 1.506 -4.541 -1.683 1.00 0.00 C HETATM 129 O TYS A 14 2.288 -5.235 -2.332 1.00 0.00 O HETATM 0 HO3 TYS A 14 -7.707 -2.529 -3.035 1.00 0.00 H new HETATM 0 HE2 TYS A 14 -2.684 -2.288 -2.728 1.00 0.00 H new HETATM 0 HE1 TYS A 14 -4.682 -6.057 -3.062 1.00 0.00 H new HETATM 0 HD2 TYS A 14 -0.745 -3.416 -1.713 1.00 0.00 H new HETATM 0 HD1 TYS A 14 -2.744 -7.172 -2.049 1.00 0.00 H new HETATM 0 HB3 TYS A 14 0.030 -6.714 -1.944 1.00 0.00 H new HETATM 0 HB2 TYS A 14 -0.805 -6.742 -0.404 1.00 0.00 H new HETATM 0 HA TYS A 14 1.274 -5.773 0.038 1.00 0.00 H new HETATM 0 H TYS A 14 -0.985 -4.108 0.350 1.00 0.00 H new ATOM 138 N TYR A 15 1.411 -3.221 -1.838 1.00 0.00 N ATOM 139 CA TYR A 15 2.234 -2.502 -2.794 1.00 0.00 C ATOM 140 C TYR A 15 3.687 -2.632 -2.355 1.00 0.00 C ATOM 141 O TYR A 15 4.613 -2.619 -3.167 1.00 0.00 O ATOM 142 CB TYR A 15 1.805 -1.031 -2.846 1.00 0.00 C ATOM 143 CG TYR A 15 2.480 -0.149 -1.815 1.00 0.00 C ATOM 144 CD1 TYR A 15 2.376 -0.431 -0.459 1.00 0.00 C ATOM 145 CD2 TYR A 15 3.218 0.963 -2.199 1.00 0.00 C ATOM 146 CE1 TYR A 15 2.988 0.370 0.486 1.00 0.00 C ATOM 147 CE2 TYR A 15 3.833 1.770 -1.259 1.00 0.00 C ATOM 148 CZ TYR A 15 3.715 1.469 0.081 1.00 0.00 C ATOM 149 OH TYR A 15 4.325 2.270 1.019 1.00 0.00 O ATOM 0 H TYR A 15 0.768 -2.631 -1.309 1.00 0.00 H new ATOM 0 HA TYR A 15 2.117 -2.918 -3.795 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.018 -0.637 -3.840 1.00 0.00 H new ATOM 0 HB3 TYR A 15 0.726 -0.974 -2.705 1.00 0.00 H new ATOM 0 HD1 TYR A 15 1.807 -1.291 -0.138 1.00 0.00 H new ATOM 0 HD2 TYR A 15 3.313 1.201 -3.248 1.00 0.00 H new ATOM 0 HE1 TYR A 15 2.897 0.136 1.536 1.00 0.00 H new ATOM 0 HE2 TYR A 15 4.403 2.632 -1.573 1.00 0.00 H new ATOM 0 HH TYR A 15 4.798 3.000 0.568 1.00 0.00 H new ATOM 159 N THR A 16 3.851 -2.785 -1.043 1.00 0.00 N ATOM 160 CA THR A 16 5.150 -2.954 -0.423 1.00 0.00 C ATOM 161 C THR A 16 5.564 -4.415 -0.507 1.00 0.00 C ATOM 162 O THR A 16 6.750 -4.741 -0.566 1.00 0.00 O ATOM 163 CB THR A 16 5.075 -2.503 1.038 1.00 0.00 C ATOM 164 OG1 THR A 16 6.365 -2.220 1.549 1.00 0.00 O ATOM 165 CG2 THR A 16 4.424 -3.518 1.959 1.00 0.00 C ATOM 0 H THR A 16 3.076 -2.794 -0.380 1.00 0.00 H new ATOM 0 HA THR A 16 5.892 -2.348 -0.943 1.00 0.00 H new ATOM 0 HB THR A 16 4.453 -1.608 1.022 1.00 0.00 H new ATOM 0 HG1 THR A 16 6.291 -1.933 2.483 1.00 0.00 H new ATOM 0 HG21 THR A 16 4.407 -3.128 2.977 1.00 0.00 H new ATOM 0 HG22 THR A 16 3.404 -3.709 1.627 1.00 0.00 H new ATOM 0 HG23 THR A 16 4.993 -4.447 1.936 1.00 0.00 H new ATOM 173 N SER A 17 4.565 -5.291 -0.509 1.00 0.00 N ATOM 174 CA SER A 17 4.809 -6.727 -0.587 1.00 0.00 C ATOM 175 C SER A 17 5.419 -7.115 -1.930 1.00 0.00 C ATOM 176 O SER A 17 5.940 -8.219 -2.088 1.00 0.00 O ATOM 177 CB SER A 17 3.510 -7.499 -0.361 1.00 0.00 C ATOM 178 OG SER A 17 3.358 -7.856 1.002 1.00 0.00 O ATOM 0 H SER A 17 3.580 -5.032 -0.458 1.00 0.00 H new ATOM 0 HA SER A 17 5.521 -6.986 0.196 1.00 0.00 H new ATOM 0 HB2 SER A 17 2.662 -6.891 -0.677 1.00 0.00 H new ATOM 0 HB3 SER A 17 3.506 -8.398 -0.978 1.00 0.00 H new ATOM 0 HG SER A 17 2.518 -8.347 1.120 1.00 0.00 H new ATOM 184 N GLU A 18 5.363 -6.202 -2.890 1.00 0.00 N ATOM 185 CA GLU A 18 5.922 -6.457 -4.212 1.00 0.00 C ATOM 186 C GLU A 18 7.437 -6.256 -4.192 1.00 0.00 C ATOM 187 O GLU A 18 8.191 -7.193 -4.455 1.00 0.00 O ATOM 188 CB GLU A 18 5.271 -5.552 -5.263 1.00 0.00 C ATOM 189 CG GLU A 18 4.489 -6.314 -6.322 1.00 0.00 C ATOM 190 CD GLU A 18 3.076 -6.640 -5.881 1.00 0.00 C ATOM 191 OE1 GLU A 18 2.436 -5.774 -5.250 1.00 0.00 O ATOM 192 OE2 GLU A 18 2.609 -7.763 -6.168 1.00 0.00 O ATOM 0 H GLU A 18 4.938 -5.281 -2.780 1.00 0.00 H new ATOM 0 HA GLU A 18 5.711 -7.492 -4.482 1.00 0.00 H new ATOM 0 HB2 GLU A 18 4.602 -4.852 -4.763 1.00 0.00 H new ATOM 0 HB3 GLU A 18 6.046 -4.960 -5.751 1.00 0.00 H new ATOM 0 HG2 GLU A 18 4.453 -5.723 -7.237 1.00 0.00 H new ATOM 0 HG3 GLU A 18 5.014 -7.239 -6.561 1.00 0.00 H new ATOM 199 N PRO A 19 7.911 -5.032 -3.880 1.00 0.00 N ATOM 200 CA PRO A 19 9.344 -4.727 -3.827 1.00 0.00 C ATOM 201 C PRO A 19 10.052 -5.388 -2.644 1.00 0.00 C ATOM 202 O PRO A 19 10.838 -4.744 -1.949 1.00 0.00 O ATOM 203 CB PRO A 19 9.394 -3.199 -3.675 1.00 0.00 C ATOM 204 CG PRO A 19 8.013 -2.727 -3.970 1.00 0.00 C ATOM 205 CD PRO A 19 7.107 -3.849 -3.563 1.00 0.00 C ATOM 0 HA PRO A 19 9.855 -5.102 -4.714 1.00 0.00 H new ATOM 0 HB2 PRO A 19 9.700 -2.914 -2.668 1.00 0.00 H new ATOM 0 HB3 PRO A 19 10.115 -2.759 -4.364 1.00 0.00 H new ATOM 0 HG2 PRO A 19 7.783 -1.817 -3.416 1.00 0.00 H new ATOM 0 HG3 PRO A 19 7.896 -2.494 -5.028 1.00 0.00 H new ATOM 0 HD2 PRO A 19 6.853 -3.802 -2.504 1.00 0.00 H new ATOM 0 HD3 PRO A 19 6.168 -3.835 -4.117 1.00 0.00 H new ATOM 213 N ALA A 20 9.777 -6.670 -2.416 1.00 0.00 N ATOM 214 CA ALA A 20 10.400 -7.399 -1.315 1.00 0.00 C ATOM 215 C ALA A 20 11.918 -7.391 -1.435 1.00 0.00 C ATOM 216 O ALA A 20 12.632 -7.609 -0.456 1.00 0.00 O ATOM 217 CB ALA A 20 9.878 -8.827 -1.260 1.00 0.00 C ATOM 0 H ALA A 20 9.129 -7.224 -2.977 1.00 0.00 H new ATOM 0 HA ALA A 20 10.135 -6.893 -0.386 1.00 0.00 H new ATOM 0 HB1 ALA A 20 10.353 -9.356 -0.434 1.00 0.00 H new ATOM 0 HB2 ALA A 20 8.798 -8.814 -1.110 1.00 0.00 H new ATOM 0 HB3 ALA A 20 10.109 -9.335 -2.196 1.00 0.00 H new ATOM 223 N GLN A 21 12.402 -7.132 -2.640 1.00 0.00 N ATOM 224 CA GLN A 21 13.835 -7.086 -2.900 1.00 0.00 C ATOM 225 C GLN A 21 14.412 -5.719 -2.539 1.00 0.00 C ATOM 226 O GLN A 21 15.620 -5.574 -2.360 1.00 0.00 O ATOM 227 CB GLN A 21 14.118 -7.399 -4.370 1.00 0.00 C ATOM 228 CG GLN A 21 13.588 -8.750 -4.819 1.00 0.00 C ATOM 229 CD GLN A 21 12.623 -8.641 -5.985 1.00 0.00 C ATOM 230 OE1 GLN A 21 13.025 -8.710 -7.148 1.00 0.00 O ATOM 231 NE2 GLN A 21 11.342 -8.468 -5.680 1.00 0.00 N ATOM 0 H GLN A 21 11.821 -6.949 -3.458 1.00 0.00 H new ATOM 0 HA GLN A 21 14.316 -7.839 -2.276 1.00 0.00 H new ATOM 0 HB2 GLN A 21 13.674 -6.620 -4.990 1.00 0.00 H new ATOM 0 HB3 GLN A 21 15.194 -7.366 -4.539 1.00 0.00 H new ATOM 0 HG2 GLN A 21 14.425 -9.388 -5.103 1.00 0.00 H new ATOM 0 HG3 GLN A 21 13.087 -9.236 -3.982 1.00 0.00 H new ATOM 0 HE21 GLN A 21 11.053 -8.416 -4.703 1.00 0.00 H new ATOM 0 HE22 GLN A 21 10.647 -8.387 -6.423 1.00 0.00 H new ATOM 238 N LYS A 22 13.539 -4.717 -2.432 1.00 0.00 N ATOM 239 CA LYS A 22 13.964 -3.362 -2.092 1.00 0.00 C ATOM 240 C LYS A 22 14.851 -3.365 -0.849 1.00 0.00 C ATOM 241 O LYS A 22 15.846 -2.643 -0.783 1.00 0.00 O ATOM 242 CB LYS A 22 12.747 -2.465 -1.861 1.00 0.00 C ATOM 243 CG LYS A 22 13.094 -0.988 -1.750 1.00 0.00 C ATOM 244 CD LYS A 22 12.515 -0.365 -0.489 1.00 0.00 C ATOM 245 CE LYS A 22 11.265 0.447 -0.790 1.00 0.00 C ATOM 246 NZ LYS A 22 10.049 -0.410 -0.866 1.00 0.00 N ATOM 0 H LYS A 22 12.534 -4.820 -2.576 1.00 0.00 H new ATOM 0 HA LYS A 22 14.542 -2.970 -2.929 1.00 0.00 H new ATOM 0 HB2 LYS A 22 12.042 -2.604 -2.681 1.00 0.00 H new ATOM 0 HB3 LYS A 22 12.241 -2.781 -0.949 1.00 0.00 H new ATOM 0 HG2 LYS A 22 14.177 -0.868 -1.750 1.00 0.00 H new ATOM 0 HG3 LYS A 22 12.715 -0.459 -2.624 1.00 0.00 H new ATOM 0 HD2 LYS A 22 12.276 -1.150 0.229 1.00 0.00 H new ATOM 0 HD3 LYS A 22 13.263 0.276 -0.023 1.00 0.00 H new ATOM 0 HE2 LYS A 22 11.128 1.203 -0.016 1.00 0.00 H new ATOM 0 HE3 LYS A 22 11.395 0.977 -1.734 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 9.298 0.098 -1.375 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 10.276 -1.290 -1.371 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 9.723 -0.637 0.095 1.00 0.00 H new ATOM 260 N ILE A 23 14.481 -4.183 0.131 1.00 0.00 N ATOM 261 CA ILE A 23 15.240 -4.287 1.371 1.00 0.00 C ATOM 262 C ILE A 23 15.371 -5.741 1.811 1.00 0.00 C ATOM 263 O ILE A 23 15.319 -6.050 3.001 1.00 0.00 O ATOM 264 CB ILE A 23 14.577 -3.477 2.503 1.00 0.00 C ATOM 265 CG1 ILE A 23 13.111 -3.880 2.657 1.00 0.00 C ATOM 266 CG2 ILE A 23 14.697 -1.986 2.229 1.00 0.00 C ATOM 267 CD1 ILE A 23 12.887 -4.966 3.687 1.00 0.00 C ATOM 0 H ILE A 23 13.658 -4.785 0.090 1.00 0.00 H new ATOM 0 HA ILE A 23 16.231 -3.878 1.174 1.00 0.00 H new ATOM 0 HB ILE A 23 15.094 -3.697 3.437 1.00 0.00 H new ATOM 0 HG12 ILE A 23 12.528 -3.002 2.935 1.00 0.00 H new ATOM 0 HG13 ILE A 23 12.733 -4.221 1.693 1.00 0.00 H new ATOM 0 HG21 ILE A 23 14.224 -1.428 3.037 1.00 0.00 H new ATOM 0 HG22 ILE A 23 15.750 -1.711 2.166 1.00 0.00 H new ATOM 0 HG23 ILE A 23 14.203 -1.748 1.287 1.00 0.00 H new ATOM 0 HD11 ILE A 23 11.824 -5.201 3.743 1.00 0.00 H new ATOM 0 HD12 ILE A 23 13.442 -5.859 3.400 1.00 0.00 H new ATOM 0 HD13 ILE A 23 13.234 -4.621 4.661 1.00 0.00 H new TER 279 ILE A 23