USER MOD reduce.3.24.130724 H: found=0, std=0, add=132, rem=0, adj=6 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 -76:sc= 0.539 USER MOD Single : A 10 TYS O3 : rot 180:sc= -0.669 USER MOD Single : A 13 ASN : amide:sc= -1.3 K(o=-1.3,f=-0.5) USER MOD Single : A 14 TYS O3 : rot 180:sc= -0.642 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= -0.0155 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=-0.046) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 7 -9.611 3.042 6.040 1.00 0.00 N ATOM 2 CA SER A 7 -9.343 1.861 6.837 1.00 0.00 C ATOM 3 C SER A 7 -8.798 0.723 5.993 1.00 0.00 C ATOM 4 O SER A 7 -7.813 0.094 6.371 1.00 0.00 O ATOM 5 CB SER A 7 -10.637 1.453 7.522 1.00 0.00 C ATOM 6 OG SER A 7 -10.517 1.511 8.934 1.00 0.00 O ATOM 0 HA SER A 7 -8.577 2.091 7.578 1.00 0.00 H new ATOM 0 HB2 SER A 7 -11.445 2.109 7.197 1.00 0.00 H new ATOM 0 HB3 SER A 7 -10.907 0.441 7.220 1.00 0.00 H new ATOM 0 HG SER A 7 -10.010 0.735 9.251 1.00 0.00 H new ATOM 12 N PRO A 8 -9.410 0.434 4.834 1.00 0.00 N ATOM 13 CA PRO A 8 -8.947 -0.644 3.956 1.00 0.00 C ATOM 14 C PRO A 8 -7.543 -0.395 3.415 1.00 0.00 C ATOM 15 O PRO A 8 -7.166 -0.911 2.363 1.00 0.00 O ATOM 16 CB PRO A 8 -9.971 -0.661 2.817 1.00 0.00 C ATOM 17 CG PRO A 8 -11.143 0.106 3.330 1.00 0.00 C ATOM 18 CD PRO A 8 -10.585 1.123 4.282 1.00 0.00 C ATOM 0 HA PRO A 8 -8.879 -1.592 4.489 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -9.565 -0.202 1.916 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -10.252 -1.681 2.556 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -11.681 0.589 2.514 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -11.851 -0.553 3.833 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -10.311 2.047 3.773 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -11.302 1.387 5.059 1.00 0.00 H new ATOM 26 N ILE A 9 -6.776 0.391 4.155 1.00 0.00 N ATOM 27 CA ILE A 9 -5.422 0.719 3.798 1.00 0.00 C ATOM 28 C ILE A 9 -4.480 -0.428 4.115 1.00 0.00 C ATOM 29 O ILE A 9 -3.312 -0.417 3.732 1.00 0.00 O ATOM 30 CB ILE A 9 -4.968 1.979 4.548 1.00 0.00 C ATOM 31 CG1 ILE A 9 -3.509 2.286 4.242 1.00 0.00 C ATOM 32 CG2 ILE A 9 -5.191 1.820 6.048 1.00 0.00 C ATOM 33 CD1 ILE A 9 -2.526 1.683 5.228 1.00 0.00 C ATOM 0 H ILE A 9 -7.088 0.819 5.027 1.00 0.00 H new ATOM 0 HA ILE A 9 -5.394 0.904 2.724 1.00 0.00 H new ATOM 0 HB ILE A 9 -5.569 2.821 4.206 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -3.274 1.920 3.242 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -3.373 3.367 4.226 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -4.863 2.723 6.562 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -6.251 1.656 6.243 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.619 0.967 6.413 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -1.510 1.949 4.938 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -2.731 2.068 6.227 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -2.631 0.598 5.229 1.00 0.00 H new HETATM 45 N TYS A 10 -4.990 -1.418 4.820 1.00 0.00 N HETATM 46 CA TYS A 10 -4.167 -2.569 5.173 1.00 0.00 C HETATM 47 CB TYS A 10 -4.721 -3.350 6.375 1.00 0.00 C HETATM 48 CG TYS A 10 -5.863 -2.695 7.089 1.00 0.00 C HETATM 49 CD1 TYS A 10 -5.611 -1.872 8.166 1.00 0.00 C HETATM 50 CD2 TYS A 10 -7.178 -2.913 6.711 1.00 0.00 C HETATM 51 CE1 TYS A 10 -6.632 -1.277 8.855 1.00 0.00 C HETATM 52 CE2 TYS A 10 -8.215 -2.315 7.394 1.00 0.00 C HETATM 53 CZ TYS A 10 -7.939 -1.497 8.471 1.00 0.00 C HETATM 54 OH TYS A 10 -8.970 -0.975 9.218 1.00 0.00 O HETATM 55 S TYS A 10 -9.171 -1.494 10.642 1.00 0.00 S HETATM 56 O1 TYS A 10 -10.422 -1.075 11.306 1.00 0.00 O HETATM 57 O2 TYS A 10 -8.958 -2.969 10.633 1.00 0.00 O HETATM 58 O3 TYS A 10 -7.978 -0.858 11.315 1.00 0.00 O HETATM 59 C TYS A 10 -3.999 -3.496 3.983 1.00 0.00 C HETATM 60 O TYS A 10 -2.884 -3.904 3.656 1.00 0.00 O HETATM 0 HO3 TYS A 10 -7.968 -1.104 12.263 1.00 0.00 H new HETATM 0 HE2 TYS A 10 -9.246 -2.487 7.086 1.00 0.00 H new HETATM 0 HE1 TYS A 10 -6.414 -0.631 9.705 1.00 0.00 H new HETATM 0 HD2 TYS A 10 -7.395 -3.564 5.864 1.00 0.00 H new HETATM 0 HD1 TYS A 10 -4.581 -1.692 8.474 1.00 0.00 H new HETATM 0 HB3 TYS A 10 -5.044 -4.333 6.032 1.00 0.00 H new HETATM 0 HB2 TYS A 10 -3.912 -3.511 7.088 1.00 0.00 H new HETATM 0 HA TYS A 10 -3.194 -2.175 5.465 1.00 0.00 H new HETATM 0 H TYS A 10 -5.832 -1.210 5.356 1.00 0.00 H new ATOM 69 N ASP A 11 -5.101 -3.821 3.329 1.00 0.00 N ATOM 70 CA ASP A 11 -5.048 -4.692 2.168 1.00 0.00 C ATOM 71 C ASP A 11 -4.459 -3.960 0.967 1.00 0.00 C ATOM 72 O ASP A 11 -4.163 -4.578 -0.056 1.00 0.00 O ATOM 73 CB ASP A 11 -6.443 -5.212 1.822 1.00 0.00 C ATOM 74 CG ASP A 11 -6.813 -6.450 2.616 1.00 0.00 C ATOM 75 OD1 ASP A 11 -6.846 -6.367 3.863 1.00 0.00 O ATOM 76 OD2 ASP A 11 -7.067 -7.501 1.992 1.00 0.00 O ATOM 0 H ASP A 11 -6.036 -3.498 3.579 1.00 0.00 H new ATOM 0 HA ASP A 11 -4.405 -5.537 2.413 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -7.177 -4.429 2.012 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -6.489 -5.440 0.757 1.00 0.00 H new ATOM 81 N ILE A 12 -4.279 -2.643 1.089 1.00 0.00 N ATOM 82 CA ILE A 12 -3.713 -1.870 -0.014 1.00 0.00 C ATOM 83 C ILE A 12 -2.190 -1.829 0.051 1.00 0.00 C ATOM 84 O ILE A 12 -1.543 -1.175 -0.765 1.00 0.00 O ATOM 85 CB ILE A 12 -4.282 -0.434 -0.090 1.00 0.00 C ATOM 86 CG1 ILE A 12 -3.653 0.474 0.965 1.00 0.00 C ATOM 87 CG2 ILE A 12 -5.796 -0.454 0.057 1.00 0.00 C ATOM 88 CD1 ILE A 12 -2.342 1.094 0.534 1.00 0.00 C ATOM 0 H ILE A 12 -4.511 -2.101 1.921 1.00 0.00 H new ATOM 0 HA ILE A 12 -4.009 -2.389 -0.925 1.00 0.00 H new ATOM 0 HB ILE A 12 -4.030 -0.027 -1.069 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -4.356 1.269 1.212 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -3.490 -0.102 1.876 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -6.180 0.564 0.001 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -6.232 -1.051 -0.745 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -6.062 -0.890 1.020 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -1.957 1.725 1.335 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -1.622 0.306 0.315 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -2.502 1.698 -0.359 1.00 0.00 H new ATOM 100 N ASN A 13 -1.622 -2.529 1.027 1.00 0.00 N ATOM 101 CA ASN A 13 -0.179 -2.567 1.194 1.00 0.00 C ATOM 102 C ASN A 13 0.458 -3.646 0.343 1.00 0.00 C ATOM 103 O ASN A 13 1.668 -3.839 0.397 1.00 0.00 O ATOM 104 CB ASN A 13 0.182 -2.786 2.657 1.00 0.00 C ATOM 105 CG ASN A 13 -0.355 -1.692 3.558 1.00 0.00 C ATOM 106 OD1 ASN A 13 -0.219 -0.505 3.263 1.00 0.00 O ATOM 107 ND2 ASN A 13 -0.970 -2.088 4.667 1.00 0.00 N ATOM 0 H ASN A 13 -2.141 -3.077 1.713 1.00 0.00 H new ATOM 0 HA ASN A 13 0.210 -1.604 0.864 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -0.212 -3.748 2.985 1.00 0.00 H new ATOM 0 HB3 ASN A 13 1.266 -2.835 2.757 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -1.352 -1.397 5.313 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -1.060 -3.083 4.872 1.00 0.00 H new HETATM 114 N TYS A 14 -0.337 -4.339 -0.465 1.00 0.00 N HETATM 115 CA TYS A 14 0.219 -5.374 -1.323 1.00 0.00 C HETATM 116 CB TYS A 14 -0.869 -6.094 -2.129 1.00 0.00 C HETATM 117 CG TYS A 14 -1.922 -5.192 -2.713 1.00 0.00 C HETATM 118 CD1 TYS A 14 -1.716 -3.832 -2.842 1.00 0.00 C HETATM 119 CD2 TYS A 14 -3.129 -5.717 -3.133 1.00 0.00 C HETATM 120 CE1 TYS A 14 -2.688 -3.012 -3.376 1.00 0.00 C HETATM 121 CE2 TYS A 14 -4.107 -4.912 -3.667 1.00 0.00 C HETATM 122 CZ TYS A 14 -3.887 -3.556 -3.790 1.00 0.00 C HETATM 123 OH TYS A 14 -4.764 -2.789 -4.521 1.00 0.00 O HETATM 124 S TYS A 14 -4.402 -2.452 -5.969 1.00 0.00 S HETATM 125 O1 TYS A 14 -5.409 -1.671 -6.716 1.00 0.00 O HETATM 126 O2 TYS A 14 -3.987 -3.712 -6.649 1.00 0.00 O HETATM 127 O3 TYS A 14 -3.161 -1.623 -5.734 1.00 0.00 O HETATM 128 C TYS A 14 1.289 -4.795 -2.249 1.00 0.00 C HETATM 129 O TYS A 14 2.059 -5.535 -2.860 1.00 0.00 O HETATM 0 HO3 TYS A 14 -2.800 -1.324 -6.594 1.00 0.00 H new HETATM 0 HE2 TYS A 14 -5.053 -5.344 -3.992 1.00 0.00 H new HETATM 0 HE1 TYS A 14 -2.510 -1.941 -3.470 1.00 0.00 H new HETATM 0 HD2 TYS A 14 -3.309 -6.788 -3.039 1.00 0.00 H new HETATM 0 HD1 TYS A 14 -0.770 -3.400 -2.516 1.00 0.00 H new HETATM 0 HB3 TYS A 14 -0.395 -6.648 -2.939 1.00 0.00 H new HETATM 0 HB2 TYS A 14 -1.355 -6.826 -1.484 1.00 0.00 H new HETATM 0 HA TYS A 14 0.687 -6.116 -0.676 1.00 0.00 H new HETATM 0 H TYS A 14 -1.343 -4.171 -0.455 1.00 0.00 H new ATOM 138 N TYR A 15 1.362 -3.466 -2.309 1.00 0.00 N ATOM 139 CA TYR A 15 2.369 -2.794 -3.110 1.00 0.00 C ATOM 140 C TYR A 15 3.738 -3.127 -2.532 1.00 0.00 C ATOM 141 O TYR A 15 4.750 -3.134 -3.231 1.00 0.00 O ATOM 142 CB TYR A 15 2.121 -1.280 -3.090 1.00 0.00 C ATOM 143 CG TYR A 15 2.772 -0.558 -1.929 1.00 0.00 C ATOM 144 CD1 TYR A 15 2.513 -0.935 -0.618 1.00 0.00 C ATOM 145 CD2 TYR A 15 3.645 0.502 -2.146 1.00 0.00 C ATOM 146 CE1 TYR A 15 3.103 -0.278 0.445 1.00 0.00 C ATOM 147 CE2 TYR A 15 4.240 1.165 -1.089 1.00 0.00 C ATOM 148 CZ TYR A 15 3.966 0.771 0.204 1.00 0.00 C ATOM 149 OH TYR A 15 4.557 1.429 1.259 1.00 0.00 O ATOM 0 H TYR A 15 0.732 -2.838 -1.810 1.00 0.00 H new ATOM 0 HA TYR A 15 2.321 -3.129 -4.146 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.489 -0.851 -4.022 1.00 0.00 H new ATOM 0 HB3 TYR A 15 1.046 -1.100 -3.058 1.00 0.00 H new ATOM 0 HD1 TYR A 15 1.838 -1.756 -0.426 1.00 0.00 H new ATOM 0 HD2 TYR A 15 3.862 0.813 -3.157 1.00 0.00 H new ATOM 0 HE1 TYR A 15 2.890 -0.584 1.459 1.00 0.00 H new ATOM 0 HE2 TYR A 15 4.916 1.987 -1.275 1.00 0.00 H new ATOM 0 HH TYR A 15 5.137 2.141 0.917 1.00 0.00 H new ATOM 159 N THR A 16 3.729 -3.420 -1.235 1.00 0.00 N ATOM 160 CA THR A 16 4.921 -3.783 -0.497 1.00 0.00 C ATOM 161 C THR A 16 5.161 -5.283 -0.602 1.00 0.00 C ATOM 162 O THR A 16 6.301 -5.749 -0.592 1.00 0.00 O ATOM 163 CB THR A 16 4.741 -3.380 0.970 1.00 0.00 C ATOM 164 OG1 THR A 16 5.993 -3.235 1.614 1.00 0.00 O ATOM 165 CG2 THR A 16 3.915 -4.364 1.776 1.00 0.00 C ATOM 0 H THR A 16 2.882 -3.410 -0.667 1.00 0.00 H new ATOM 0 HA THR A 16 5.784 -3.264 -0.915 1.00 0.00 H new ATOM 0 HB THR A 16 4.205 -2.432 0.936 1.00 0.00 H new ATOM 0 HG1 THR A 16 5.852 -2.976 2.549 1.00 0.00 H new ATOM 0 HG21 THR A 16 3.831 -4.012 2.804 1.00 0.00 H new ATOM 0 HG22 THR A 16 2.920 -4.448 1.339 1.00 0.00 H new ATOM 0 HG23 THR A 16 4.400 -5.340 1.765 1.00 0.00 H new ATOM 173 N SER A 17 4.066 -6.031 -0.695 1.00 0.00 N ATOM 174 CA SER A 17 4.134 -7.485 -0.792 1.00 0.00 C ATOM 175 C SER A 17 5.021 -7.937 -1.945 1.00 0.00 C ATOM 176 O SER A 17 5.510 -9.066 -1.958 1.00 0.00 O ATOM 177 CB SER A 17 2.732 -8.076 -0.947 1.00 0.00 C ATOM 178 OG SER A 17 2.732 -9.469 -0.683 1.00 0.00 O ATOM 0 H SER A 17 3.119 -5.653 -0.705 1.00 0.00 H new ATOM 0 HA SER A 17 4.579 -7.851 0.133 1.00 0.00 H new ATOM 0 HB2 SER A 17 2.045 -7.574 -0.266 1.00 0.00 H new ATOM 0 HB3 SER A 17 2.367 -7.895 -1.958 1.00 0.00 H new ATOM 0 HG SER A 17 1.824 -9.822 -0.788 1.00 0.00 H new ATOM 184 N GLU A 18 5.232 -7.053 -2.907 1.00 0.00 N ATOM 185 CA GLU A 18 6.070 -7.373 -4.055 1.00 0.00 C ATOM 186 C GLU A 18 7.537 -7.072 -3.750 1.00 0.00 C ATOM 187 O GLU A 18 8.374 -7.974 -3.766 1.00 0.00 O ATOM 188 CB GLU A 18 5.608 -6.605 -5.297 1.00 0.00 C ATOM 189 CG GLU A 18 5.094 -7.505 -6.410 1.00 0.00 C ATOM 190 CD GLU A 18 3.607 -7.340 -6.656 1.00 0.00 C ATOM 191 OE1 GLU A 18 3.208 -6.291 -7.204 1.00 0.00 O ATOM 192 OE2 GLU A 18 2.841 -8.260 -6.299 1.00 0.00 O ATOM 0 H GLU A 18 4.838 -6.112 -2.918 1.00 0.00 H new ATOM 0 HA GLU A 18 5.974 -8.439 -4.260 1.00 0.00 H new ATOM 0 HB2 GLU A 18 4.820 -5.908 -5.011 1.00 0.00 H new ATOM 0 HB3 GLU A 18 6.439 -6.010 -5.676 1.00 0.00 H new ATOM 0 HG2 GLU A 18 5.637 -7.285 -7.329 1.00 0.00 H new ATOM 0 HG3 GLU A 18 5.303 -8.544 -6.157 1.00 0.00 H new ATOM 199 N PRO A 19 7.878 -5.799 -3.465 1.00 0.00 N ATOM 200 CA PRO A 19 9.245 -5.397 -3.157 1.00 0.00 C ATOM 201 C PRO A 19 9.652 -5.743 -1.725 1.00 0.00 C ATOM 202 O PRO A 19 10.194 -4.904 -1.006 1.00 0.00 O ATOM 203 CB PRO A 19 9.241 -3.871 -3.351 1.00 0.00 C ATOM 204 CG PRO A 19 7.873 -3.524 -3.844 1.00 0.00 C ATOM 205 CD PRO A 19 6.978 -4.651 -3.424 1.00 0.00 C ATOM 0 HA PRO A 19 9.961 -5.917 -3.794 1.00 0.00 H new ATOM 0 HB2 PRO A 19 9.461 -3.358 -2.415 1.00 0.00 H new ATOM 0 HB3 PRO A 19 10.003 -3.566 -4.068 1.00 0.00 H new ATOM 0 HG2 PRO A 19 7.534 -2.579 -3.419 1.00 0.00 H new ATOM 0 HG3 PRO A 19 7.868 -3.406 -4.928 1.00 0.00 H new ATOM 0 HD2 PRO A 19 6.567 -4.493 -2.427 1.00 0.00 H new ATOM 0 HD3 PRO A 19 6.133 -4.773 -4.102 1.00 0.00 H new ATOM 213 N ALA A 20 9.387 -6.980 -1.312 1.00 0.00 N ATOM 214 CA ALA A 20 9.727 -7.427 0.037 1.00 0.00 C ATOM 215 C ALA A 20 11.162 -7.067 0.401 1.00 0.00 C ATOM 216 O ALA A 20 11.496 -6.895 1.572 1.00 0.00 O ATOM 217 CB ALA A 20 9.505 -8.926 0.171 1.00 0.00 C ATOM 0 H ALA A 20 8.939 -7.690 -1.891 1.00 0.00 H new ATOM 0 HA ALA A 20 9.068 -6.909 0.734 1.00 0.00 H new ATOM 0 HB1 ALA A 20 9.763 -9.243 1.181 1.00 0.00 H new ATOM 0 HB2 ALA A 20 8.458 -9.158 -0.026 1.00 0.00 H new ATOM 0 HB3 ALA A 20 10.135 -9.453 -0.546 1.00 0.00 H new ATOM 223 N GLN A 21 12.000 -6.950 -0.616 1.00 0.00 N ATOM 224 CA GLN A 21 13.404 -6.605 -0.419 1.00 0.00 C ATOM 225 C GLN A 21 13.590 -5.091 -0.384 1.00 0.00 C ATOM 226 O GLN A 21 14.489 -4.580 0.283 1.00 0.00 O ATOM 227 CB GLN A 21 14.261 -7.210 -1.533 1.00 0.00 C ATOM 228 CG GLN A 21 14.110 -8.717 -1.664 1.00 0.00 C ATOM 229 CD GLN A 21 15.379 -9.390 -2.149 1.00 0.00 C ATOM 230 OE1 GLN A 21 16.422 -9.317 -1.499 1.00 0.00 O ATOM 231 NE2 GLN A 21 15.297 -10.050 -3.299 1.00 0.00 N ATOM 0 H GLN A 21 11.734 -7.089 -1.591 1.00 0.00 H new ATOM 0 HA GLN A 21 13.723 -7.016 0.539 1.00 0.00 H new ATOM 0 HB2 GLN A 21 13.994 -6.742 -2.481 1.00 0.00 H new ATOM 0 HB3 GLN A 21 15.308 -6.973 -1.345 1.00 0.00 H new ATOM 0 HG2 GLN A 21 13.828 -9.135 -0.698 1.00 0.00 H new ATOM 0 HG3 GLN A 21 13.298 -8.938 -2.357 1.00 0.00 H new ATOM 0 HE21 GLN A 21 14.412 -10.085 -3.805 1.00 0.00 H new ATOM 0 HE22 GLN A 21 16.119 -10.522 -3.676 1.00 0.00 H new ATOM 238 N LYS A 22 12.733 -4.379 -1.110 1.00 0.00 N ATOM 239 CA LYS A 22 12.801 -2.922 -1.165 1.00 0.00 C ATOM 240 C LYS A 22 12.637 -2.313 0.224 1.00 0.00 C ATOM 241 O LYS A 22 13.558 -1.690 0.752 1.00 0.00 O ATOM 242 CB LYS A 22 11.723 -2.375 -2.102 1.00 0.00 C ATOM 243 CG LYS A 22 12.077 -1.031 -2.718 1.00 0.00 C ATOM 244 CD LYS A 22 10.903 -0.443 -3.487 1.00 0.00 C ATOM 245 CE LYS A 22 10.724 1.039 -3.190 1.00 0.00 C ATOM 246 NZ LYS A 22 10.968 1.880 -4.394 1.00 0.00 N ATOM 0 H LYS A 22 11.983 -4.787 -1.668 1.00 0.00 H new ATOM 0 HA LYS A 22 13.783 -2.646 -1.549 1.00 0.00 H new ATOM 0 HB2 LYS A 22 11.547 -3.096 -2.900 1.00 0.00 H new ATOM 0 HB3 LYS A 22 10.789 -2.277 -1.549 1.00 0.00 H new ATOM 0 HG2 LYS A 22 12.382 -0.339 -1.933 1.00 0.00 H new ATOM 0 HG3 LYS A 22 12.929 -1.150 -3.387 1.00 0.00 H new ATOM 0 HD2 LYS A 22 11.061 -0.584 -4.556 1.00 0.00 H new ATOM 0 HD3 LYS A 22 9.991 -0.980 -3.226 1.00 0.00 H new ATOM 0 HE2 LYS A 22 9.713 1.216 -2.822 1.00 0.00 H new ATOM 0 HE3 LYS A 22 11.409 1.335 -2.395 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 10.836 2.882 -4.150 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 11.941 1.731 -4.730 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 10.298 1.615 -5.144 1.00 0.00 H new ATOM 260 N ILE A 23 11.458 -2.498 0.810 1.00 0.00 N ATOM 261 CA ILE A 23 11.172 -1.964 2.138 1.00 0.00 C ATOM 262 C ILE A 23 11.423 -3.011 3.219 1.00 0.00 C ATOM 263 O ILE A 23 10.646 -3.141 4.164 1.00 0.00 O ATOM 264 CB ILE A 23 9.716 -1.469 2.243 1.00 0.00 C ATOM 265 CG1 ILE A 23 9.358 -0.606 1.031 1.00 0.00 C ATOM 266 CG2 ILE A 23 9.511 -0.691 3.533 1.00 0.00 C ATOM 267 CD1 ILE A 23 7.881 -0.292 0.928 1.00 0.00 C ATOM 0 H ILE A 23 10.686 -3.013 0.387 1.00 0.00 H new ATOM 0 HA ILE A 23 11.846 -1.121 2.292 1.00 0.00 H new ATOM 0 HB ILE A 23 9.055 -2.335 2.256 1.00 0.00 H new ATOM 0 HG12 ILE A 23 9.917 0.328 1.082 1.00 0.00 H new ATOM 0 HG13 ILE A 23 9.676 -1.119 0.123 1.00 0.00 H new ATOM 0 HG21 ILE A 23 8.478 -0.349 3.591 1.00 0.00 H new ATOM 0 HG22 ILE A 23 9.728 -1.335 4.385 1.00 0.00 H new ATOM 0 HG23 ILE A 23 10.180 0.170 3.549 1.00 0.00 H new ATOM 0 HD11 ILE A 23 7.700 0.323 0.046 1.00 0.00 H new ATOM 0 HD12 ILE A 23 7.317 -1.221 0.845 1.00 0.00 H new ATOM 0 HD13 ILE A 23 7.561 0.249 1.819 1.00 0.00 H new TER 279 ILE A 23