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 180:sc= 0 USER MOD Single : A 10 TYS O3 : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= -1.51 X(o=-1.5,f=-1.2) USER MOD Single : A 14 TYS O3 : rot 180:sc= 0 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 -18:sc= 0.444 USER MOD Single : A 21 GLN : amide:sc= -0.141 K(o=-0.14,f=-1.9!) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 7 -12.443 1.558 5.213 1.00 0.00 N ATOM 2 CA SER A 7 -11.164 1.816 4.573 1.00 0.00 C ATOM 3 C SER A 7 -10.355 0.553 4.353 1.00 0.00 C ATOM 4 O SER A 7 -9.552 0.169 5.195 1.00 0.00 O ATOM 5 CB SER A 7 -10.392 2.785 5.452 1.00 0.00 C ATOM 6 OG SER A 7 -10.214 4.036 4.809 1.00 0.00 O ATOM 0 HA SER A 7 -11.347 2.238 3.585 1.00 0.00 H new ATOM 0 HB2 SER A 7 -10.925 2.930 6.392 1.00 0.00 H new ATOM 0 HB3 SER A 7 -9.419 2.359 5.699 1.00 0.00 H new ATOM 0 HG SER A 7 -9.716 4.639 5.399 1.00 0.00 H new ATOM 12 N PRO A 8 -10.501 -0.078 3.175 1.00 0.00 N ATOM 13 CA PRO A 8 -9.734 -1.268 2.829 1.00 0.00 C ATOM 14 C PRO A 8 -8.277 -0.920 2.633 1.00 0.00 C ATOM 15 O PRO A 8 -7.470 -1.737 2.190 1.00 0.00 O ATOM 16 CB PRO A 8 -10.361 -1.759 1.517 1.00 0.00 C ATOM 17 CG PRO A 8 -11.597 -0.938 1.338 1.00 0.00 C ATOM 18 CD PRO A 8 -11.352 0.351 2.068 1.00 0.00 C ATOM 0 HA PRO A 8 -9.765 -2.028 3.610 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -9.676 -1.626 0.680 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -10.599 -2.822 1.568 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -11.794 -0.756 0.282 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -12.469 -1.454 1.740 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -10.857 1.089 1.436 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -12.280 0.803 2.419 1.00 0.00 H new ATOM 26 N ILE A 9 -7.958 0.309 2.993 1.00 0.00 N ATOM 27 CA ILE A 9 -6.616 0.816 2.899 1.00 0.00 C ATOM 28 C ILE A 9 -5.710 0.063 3.852 1.00 0.00 C ATOM 29 O ILE A 9 -4.490 0.099 3.729 1.00 0.00 O ATOM 30 CB ILE A 9 -6.566 2.334 3.187 1.00 0.00 C ATOM 31 CG1 ILE A 9 -6.581 2.611 4.695 1.00 0.00 C ATOM 32 CG2 ILE A 9 -7.733 3.039 2.511 1.00 0.00 C ATOM 33 CD1 ILE A 9 -5.201 2.669 5.312 1.00 0.00 C ATOM 0 H ILE A 9 -8.631 0.982 3.360 1.00 0.00 H new ATOM 0 HA ILE A 9 -6.265 0.663 1.879 1.00 0.00 H new ATOM 0 HB ILE A 9 -5.633 2.724 2.780 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -7.092 3.556 4.878 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -7.161 1.834 5.193 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -7.685 4.107 2.723 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -7.680 2.880 1.434 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -8.671 2.636 2.892 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -5.288 2.868 6.380 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -4.694 1.716 5.161 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -4.625 3.465 4.840 1.00 0.00 H new HETATM 45 N TYS A 10 -6.322 -0.637 4.796 1.00 0.00 N HETATM 46 CA TYS A 10 -5.538 -1.417 5.751 1.00 0.00 C HETATM 47 CB TYS A 10 -6.348 -1.930 6.956 1.00 0.00 C HETATM 48 CG TYS A 10 -7.808 -1.597 6.989 1.00 0.00 C HETATM 49 CD1 TYS A 10 -8.239 -0.540 7.755 1.00 0.00 C HETATM 50 CD2 TYS A 10 -8.753 -2.363 6.321 1.00 0.00 C HETATM 51 CE1 TYS A 10 -9.571 -0.239 7.867 1.00 0.00 C HETATM 52 CE2 TYS A 10 -10.098 -2.065 6.415 1.00 0.00 C HETATM 53 CZ TYS A 10 -10.507 -1.001 7.197 1.00 0.00 C HETATM 54 OH TYS A 10 -11.845 -0.830 7.470 1.00 0.00 O HETATM 55 S TYS A 10 -12.468 -1.655 8.595 1.00 0.00 S HETATM 56 O1 TYS A 10 -11.536 -2.115 9.645 1.00 0.00 O HETATM 57 O2 TYS A 10 -13.647 -0.911 9.120 1.00 0.00 O HETATM 58 O3 TYS A 10 -12.981 -2.830 7.795 1.00 0.00 O HETATM 59 C TYS A 10 -4.886 -2.604 5.055 1.00 0.00 C HETATM 60 O TYS A 10 -3.776 -3.008 5.401 1.00 0.00 O HETATM 0 HO3 TYS A 10 -13.420 -3.468 8.396 1.00 0.00 H new HETATM 0 HE2 TYS A 10 -10.832 -2.664 5.876 1.00 0.00 H new HETATM 0 HE1 TYS A 10 -9.891 0.601 8.484 1.00 0.00 H new HETATM 0 HD2 TYS A 10 -8.430 -3.210 5.715 1.00 0.00 H new HETATM 0 HD1 TYS A 10 -7.507 0.071 8.284 1.00 0.00 H new HETATM 0 HB3 TYS A 10 -6.248 -3.015 6.994 1.00 0.00 H new HETATM 0 HB2 TYS A 10 -5.891 -1.536 7.863 1.00 0.00 H new HETATM 0 HA TYS A 10 -4.786 -0.731 6.140 1.00 0.00 H new HETATM 0 H TYS A 10 -7.316 -0.477 4.962 1.00 0.00 H new ATOM 69 N ASP A 11 -5.586 -3.162 4.076 1.00 0.00 N ATOM 70 CA ASP A 11 -5.081 -4.309 3.333 1.00 0.00 C ATOM 71 C ASP A 11 -4.098 -3.888 2.241 1.00 0.00 C ATOM 72 O ASP A 11 -3.615 -4.729 1.483 1.00 0.00 O ATOM 73 CB ASP A 11 -6.240 -5.089 2.711 1.00 0.00 C ATOM 74 CG ASP A 11 -7.065 -5.822 3.750 1.00 0.00 C ATOM 75 OD1 ASP A 11 -6.479 -6.601 4.532 1.00 0.00 O ATOM 76 OD2 ASP A 11 -8.297 -5.620 3.783 1.00 0.00 O ATOM 0 H ASP A 11 -6.506 -2.838 3.778 1.00 0.00 H new ATOM 0 HA ASP A 11 -4.549 -4.947 4.038 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -6.882 -4.402 2.159 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -5.847 -5.806 1.991 1.00 0.00 H new ATOM 81 N ILE A 12 -3.800 -2.591 2.155 1.00 0.00 N ATOM 82 CA ILE A 12 -2.870 -2.101 1.139 1.00 0.00 C ATOM 83 C ILE A 12 -1.419 -2.158 1.614 1.00 0.00 C ATOM 84 O ILE A 12 -0.535 -1.567 0.994 1.00 0.00 O ATOM 85 CB ILE A 12 -3.200 -0.659 0.700 1.00 0.00 C ATOM 86 CG1 ILE A 12 -2.717 0.350 1.744 1.00 0.00 C ATOM 87 CG2 ILE A 12 -4.694 -0.508 0.454 1.00 0.00 C ATOM 88 CD1 ILE A 12 -1.394 0.996 1.394 1.00 0.00 C ATOM 0 H ILE A 12 -4.183 -1.871 2.767 1.00 0.00 H new ATOM 0 HA ILE A 12 -2.988 -2.767 0.284 1.00 0.00 H new ATOM 0 HB ILE A 12 -2.676 -0.455 -0.234 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -3.472 1.128 1.862 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -2.623 -0.152 2.707 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -4.910 0.515 0.145 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -5.005 -1.198 -0.331 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -5.238 -0.733 1.371 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -1.114 1.699 2.178 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -0.626 0.227 1.304 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -1.488 1.527 0.447 1.00 0.00 H new ATOM 100 N ASN A 13 -1.176 -2.856 2.717 1.00 0.00 N ATOM 101 CA ASN A 13 0.172 -2.960 3.261 1.00 0.00 C ATOM 102 C ASN A 13 1.041 -3.899 2.455 1.00 0.00 C ATOM 103 O ASN A 13 2.263 -3.869 2.579 1.00 0.00 O ATOM 104 CB ASN A 13 0.132 -3.405 4.714 1.00 0.00 C ATOM 105 CG ASN A 13 -0.893 -2.644 5.532 1.00 0.00 C ATOM 106 OD1 ASN A 13 -1.168 -1.472 5.271 1.00 0.00 O ATOM 107 ND2 ASN A 13 -1.464 -3.308 6.530 1.00 0.00 N ATOM 0 H ASN A 13 -1.889 -3.355 3.249 1.00 0.00 H new ATOM 0 HA ASN A 13 0.616 -1.966 3.203 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -0.094 -4.471 4.757 1.00 0.00 H new ATOM 0 HB3 ASN A 13 1.118 -3.270 5.158 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -2.161 -2.848 7.116 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -1.206 -4.278 6.711 1.00 0.00 H new HETATM 114 N TYS A 14 0.432 -4.710 1.610 1.00 0.00 N HETATM 115 CA TYS A 14 1.213 -5.614 0.783 1.00 0.00 C HETATM 116 CB TYS A 14 0.330 -6.617 0.029 1.00 0.00 C HETATM 117 CG TYS A 14 -0.857 -6.018 -0.673 1.00 0.00 C HETATM 118 CD1 TYS A 14 -1.856 -6.839 -1.160 1.00 0.00 C HETATM 119 CD2 TYS A 14 -0.984 -4.652 -0.849 1.00 0.00 C HETATM 120 CE1 TYS A 14 -2.952 -6.320 -1.805 1.00 0.00 C HETATM 121 CE2 TYS A 14 -2.081 -4.118 -1.495 1.00 0.00 C HETATM 122 CZ TYS A 14 -3.066 -4.958 -1.973 1.00 0.00 C HETATM 123 OH TYS A 14 -4.233 -4.425 -2.474 1.00 0.00 O HETATM 124 S TYS A 14 -4.433 -4.413 -3.989 1.00 0.00 S HETATM 125 O1 TYS A 14 -3.921 -5.593 -4.713 1.00 0.00 O HETATM 126 O2 TYS A 14 -3.925 -3.115 -4.514 1.00 0.00 O HETATM 127 O3 TYS A 14 -5.943 -4.374 -4.044 1.00 0.00 O HETATM 128 C TYS A 14 2.085 -4.814 -0.181 1.00 0.00 C HETATM 129 O TYS A 14 2.983 -5.358 -0.822 1.00 0.00 O HETATM 0 HO3 TYS A 14 -6.236 -4.362 -4.979 1.00 0.00 H new HETATM 0 HE2 TYS A 14 -2.169 -3.040 -1.627 1.00 0.00 H new HETATM 0 HE1 TYS A 14 -3.729 -6.984 -2.183 1.00 0.00 H new HETATM 0 HD2 TYS A 14 -0.207 -3.987 -0.472 1.00 0.00 H new HETATM 0 HD1 TYS A 14 -1.773 -7.918 -1.030 1.00 0.00 H new HETATM 0 HB3 TYS A 14 0.944 -7.137 -0.707 1.00 0.00 H new HETATM 0 HB2 TYS A 14 -0.025 -7.368 0.735 1.00 0.00 H new HETATM 0 HA TYS A 14 1.856 -6.199 1.441 1.00 0.00 H new HETATM 0 H TYS A 14 -0.584 -4.792 1.636 1.00 0.00 H new ATOM 138 N TYR A 15 1.841 -3.504 -0.235 1.00 0.00 N ATOM 139 CA TYR A 15 2.624 -2.609 -1.062 1.00 0.00 C ATOM 140 C TYR A 15 4.080 -2.694 -0.619 1.00 0.00 C ATOM 141 O TYR A 15 5.005 -2.497 -1.403 1.00 0.00 O ATOM 142 CB TYR A 15 2.081 -1.180 -0.917 1.00 0.00 C ATOM 143 CG TYR A 15 2.751 -0.365 0.169 1.00 0.00 C ATOM 144 CD1 TYR A 15 2.727 -0.786 1.493 1.00 0.00 C ATOM 145 CD2 TYR A 15 3.402 0.825 -0.130 1.00 0.00 C ATOM 146 CE1 TYR A 15 3.336 -0.045 2.487 1.00 0.00 C ATOM 147 CE2 TYR A 15 4.013 1.571 0.858 1.00 0.00 C ATOM 148 CZ TYR A 15 3.978 1.132 2.165 1.00 0.00 C ATOM 149 OH TYR A 15 4.587 1.873 3.152 1.00 0.00 O ATOM 0 H TYR A 15 1.099 -3.044 0.292 1.00 0.00 H new ATOM 0 HA TYR A 15 2.557 -2.891 -2.113 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.198 -0.661 -1.868 1.00 0.00 H new ATOM 0 HB3 TYR A 15 1.012 -1.230 -0.710 1.00 0.00 H new ATOM 0 HD1 TYR A 15 2.224 -1.707 1.749 1.00 0.00 H new ATOM 0 HD2 TYR A 15 3.431 1.172 -1.152 1.00 0.00 H new ATOM 0 HE1 TYR A 15 3.309 -0.386 3.511 1.00 0.00 H new ATOM 0 HE2 TYR A 15 4.516 2.494 0.609 1.00 0.00 H new ATOM 0 HH TYR A 15 4.994 2.672 2.757 1.00 0.00 H new ATOM 159 N THR A 16 4.246 -3.015 0.660 1.00 0.00 N ATOM 160 CA THR A 16 5.550 -3.173 1.276 1.00 0.00 C ATOM 161 C THR A 16 6.037 -4.606 1.103 1.00 0.00 C ATOM 162 O THR A 16 7.237 -4.867 1.021 1.00 0.00 O ATOM 163 CB THR A 16 5.447 -2.832 2.763 1.00 0.00 C ATOM 164 OG1 THR A 16 6.725 -2.577 3.314 1.00 0.00 O ATOM 165 CG2 THR A 16 4.795 -3.924 3.588 1.00 0.00 C ATOM 0 H THR A 16 3.468 -3.173 1.301 1.00 0.00 H new ATOM 0 HA THR A 16 6.263 -2.502 0.797 1.00 0.00 H new ATOM 0 HB THR A 16 4.818 -1.943 2.808 1.00 0.00 H new ATOM 0 HG1 THR A 16 6.634 -2.360 4.265 1.00 0.00 H new ATOM 0 HG21 THR A 16 4.755 -3.616 4.633 1.00 0.00 H new ATOM 0 HG22 THR A 16 3.784 -4.101 3.223 1.00 0.00 H new ATOM 0 HG23 THR A 16 5.378 -4.841 3.503 1.00 0.00 H new ATOM 173 N SER A 17 5.084 -5.533 1.075 1.00 0.00 N ATOM 174 CA SER A 17 5.401 -6.951 0.937 1.00 0.00 C ATOM 175 C SER A 17 5.821 -7.313 -0.486 1.00 0.00 C ATOM 176 O SER A 17 6.297 -8.420 -0.732 1.00 0.00 O ATOM 177 CB SER A 17 4.207 -7.805 1.361 1.00 0.00 C ATOM 178 OG SER A 17 4.507 -9.186 1.265 1.00 0.00 O ATOM 0 H SER A 17 4.087 -5.328 1.146 1.00 0.00 H new ATOM 0 HA SER A 17 6.248 -7.156 1.592 1.00 0.00 H new ATOM 0 HB2 SER A 17 3.927 -7.561 2.386 1.00 0.00 H new ATOM 0 HB3 SER A 17 3.348 -7.572 0.732 1.00 0.00 H new ATOM 0 HG SER A 17 5.293 -9.311 0.693 1.00 0.00 H new ATOM 184 N GLU A 18 5.650 -6.385 -1.416 1.00 0.00 N ATOM 185 CA GLU A 18 6.025 -6.635 -2.804 1.00 0.00 C ATOM 186 C GLU A 18 7.493 -6.285 -3.048 1.00 0.00 C ATOM 187 O GLU A 18 8.248 -7.095 -3.589 1.00 0.00 O ATOM 188 CB GLU A 18 5.132 -5.846 -3.766 1.00 0.00 C ATOM 189 CG GLU A 18 5.094 -6.425 -5.174 1.00 0.00 C ATOM 190 CD GLU A 18 4.657 -5.408 -6.209 1.00 0.00 C ATOM 191 OE1 GLU A 18 5.086 -4.239 -6.110 1.00 0.00 O ATOM 192 OE2 GLU A 18 3.886 -5.779 -7.118 1.00 0.00 O ATOM 0 H GLU A 18 5.258 -5.460 -1.240 1.00 0.00 H new ATOM 0 HA GLU A 18 5.885 -7.699 -2.994 1.00 0.00 H new ATOM 0 HB2 GLU A 18 4.118 -5.817 -3.366 1.00 0.00 H new ATOM 0 HB3 GLU A 18 5.485 -4.816 -3.815 1.00 0.00 H new ATOM 0 HG2 GLU A 18 6.083 -6.802 -5.435 1.00 0.00 H new ATOM 0 HG3 GLU A 18 4.413 -7.276 -5.195 1.00 0.00 H new ATOM 199 N PRO A 19 7.917 -5.065 -2.669 1.00 0.00 N ATOM 200 CA PRO A 19 9.291 -4.596 -2.861 1.00 0.00 C ATOM 201 C PRO A 19 10.290 -5.218 -1.887 1.00 0.00 C ATOM 202 O PRO A 19 11.180 -4.532 -1.385 1.00 0.00 O ATOM 203 CB PRO A 19 9.197 -3.080 -2.618 1.00 0.00 C ATOM 204 CG PRO A 19 7.739 -2.777 -2.558 1.00 0.00 C ATOM 205 CD PRO A 19 7.097 -4.028 -2.050 1.00 0.00 C ATOM 0 HA PRO A 19 9.659 -4.871 -3.849 1.00 0.00 H new ATOM 0 HB2 PRO A 19 9.695 -2.800 -1.690 1.00 0.00 H new ATOM 0 HB3 PRO A 19 9.681 -2.523 -3.420 1.00 0.00 H new ATOM 0 HG2 PRO A 19 7.539 -1.935 -1.895 1.00 0.00 H new ATOM 0 HG3 PRO A 19 7.352 -2.508 -3.541 1.00 0.00 H new ATOM 0 HD2 PRO A 19 7.120 -4.085 -0.962 1.00 0.00 H new ATOM 0 HD3 PRO A 19 6.052 -4.101 -2.351 1.00 0.00 H new ATOM 213 N ALA A 20 10.151 -6.514 -1.621 1.00 0.00 N ATOM 214 CA ALA A 20 11.060 -7.200 -0.708 1.00 0.00 C ATOM 215 C ALA A 20 12.509 -6.986 -1.123 1.00 0.00 C ATOM 216 O ALA A 20 13.398 -6.846 -0.284 1.00 0.00 O ATOM 217 CB ALA A 20 10.734 -8.686 -0.647 1.00 0.00 C ATOM 0 H ALA A 20 9.423 -7.106 -2.021 1.00 0.00 H new ATOM 0 HA ALA A 20 10.927 -6.776 0.287 1.00 0.00 H new ATOM 0 HB1 ALA A 20 11.422 -9.182 0.038 1.00 0.00 H new ATOM 0 HB2 ALA A 20 9.711 -8.820 -0.295 1.00 0.00 H new ATOM 0 HB3 ALA A 20 10.835 -9.122 -1.641 1.00 0.00 H new ATOM 223 N GLN A 21 12.723 -6.949 -2.425 1.00 0.00 N ATOM 224 CA GLN A 21 14.055 -6.737 -2.984 1.00 0.00 C ATOM 225 C GLN A 21 14.340 -5.247 -3.127 1.00 0.00 C ATOM 226 O GLN A 21 15.462 -4.792 -2.901 1.00 0.00 O ATOM 227 CB GLN A 21 14.183 -7.429 -4.343 1.00 0.00 C ATOM 228 CG GLN A 21 13.704 -8.871 -4.339 1.00 0.00 C ATOM 229 CD GLN A 21 13.094 -9.288 -5.661 1.00 0.00 C ATOM 230 OE1 GLN A 21 13.098 -8.527 -6.628 1.00 0.00 O ATOM 231 NE2 GLN A 21 12.563 -10.505 -5.710 1.00 0.00 N ATOM 0 H GLN A 21 11.989 -7.063 -3.124 1.00 0.00 H new ATOM 0 HA GLN A 21 14.786 -7.171 -2.302 1.00 0.00 H new ATOM 0 HB2 GLN A 21 13.612 -6.867 -5.082 1.00 0.00 H new ATOM 0 HB3 GLN A 21 15.226 -7.402 -4.658 1.00 0.00 H new ATOM 0 HG2 GLN A 21 14.543 -9.527 -4.107 1.00 0.00 H new ATOM 0 HG3 GLN A 21 12.968 -9.003 -3.546 1.00 0.00 H new ATOM 0 HE21 GLN A 21 12.582 -11.103 -4.884 1.00 0.00 H new ATOM 0 HE22 GLN A 21 12.137 -10.841 -6.574 1.00 0.00 H new ATOM 238 N LYS A 22 13.312 -4.493 -3.504 1.00 0.00 N ATOM 239 CA LYS A 22 13.439 -3.052 -3.679 1.00 0.00 C ATOM 240 C LYS A 22 13.875 -2.384 -2.379 1.00 0.00 C ATOM 241 O LYS A 22 14.792 -1.563 -2.366 1.00 0.00 O ATOM 242 CB LYS A 22 12.110 -2.459 -4.155 1.00 0.00 C ATOM 243 CG LYS A 22 12.183 -1.838 -5.540 1.00 0.00 C ATOM 244 CD LYS A 22 10.908 -2.083 -6.329 1.00 0.00 C ATOM 245 CE LYS A 22 10.873 -1.248 -7.598 1.00 0.00 C ATOM 246 NZ LYS A 22 10.306 0.107 -7.356 1.00 0.00 N ATOM 0 H LYS A 22 12.379 -4.859 -3.695 1.00 0.00 H new ATOM 0 HA LYS A 22 14.203 -2.865 -4.434 1.00 0.00 H new ATOM 0 HB2 LYS A 22 11.352 -3.242 -4.157 1.00 0.00 H new ATOM 0 HB3 LYS A 22 11.784 -1.701 -3.443 1.00 0.00 H new ATOM 0 HG2 LYS A 22 12.356 -0.766 -5.450 1.00 0.00 H new ATOM 0 HG3 LYS A 22 13.033 -2.254 -6.082 1.00 0.00 H new ATOM 0 HD2 LYS A 22 10.834 -3.140 -6.585 1.00 0.00 H new ATOM 0 HD3 LYS A 22 10.043 -1.844 -5.710 1.00 0.00 H new ATOM 0 HE2 LYS A 22 11.883 -1.153 -7.998 1.00 0.00 H new ATOM 0 HE3 LYS A 22 10.278 -1.761 -8.354 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 10.300 0.645 -8.246 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 9.333 0.018 -6.999 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 10.888 0.607 -6.654 1.00 0.00 H new ATOM 260 N ILE A 23 13.208 -2.741 -1.288 1.00 0.00 N ATOM 261 CA ILE A 23 13.521 -2.180 0.020 1.00 0.00 C ATOM 262 C ILE A 23 14.442 -3.108 0.806 1.00 0.00 C ATOM 263 O ILE A 23 14.362 -3.187 2.031 1.00 0.00 O ATOM 264 CB ILE A 23 12.243 -1.922 0.842 1.00 0.00 C ATOM 265 CG1 ILE A 23 11.194 -1.209 -0.014 1.00 0.00 C ATOM 266 CG2 ILE A 23 12.565 -1.105 2.085 1.00 0.00 C ATOM 267 CD1 ILE A 23 9.809 -1.215 0.596 1.00 0.00 C ATOM 0 H ILE A 23 12.445 -3.418 -1.284 1.00 0.00 H new ATOM 0 HA ILE A 23 14.027 -1.230 -0.154 1.00 0.00 H new ATOM 0 HB ILE A 23 11.835 -2.882 1.159 1.00 0.00 H new ATOM 0 HG12 ILE A 23 11.507 -0.177 -0.173 1.00 0.00 H new ATOM 0 HG13 ILE A 23 11.152 -1.684 -0.994 1.00 0.00 H new ATOM 0 HG21 ILE A 23 11.651 -0.932 2.654 1.00 0.00 H new ATOM 0 HG22 ILE A 23 13.279 -1.649 2.703 1.00 0.00 H new ATOM 0 HG23 ILE A 23 12.995 -0.148 1.790 1.00 0.00 H new ATOM 0 HD11 ILE A 23 9.118 -0.692 -0.065 1.00 0.00 H new ATOM 0 HD12 ILE A 23 9.475 -2.244 0.730 1.00 0.00 H new ATOM 0 HD13 ILE A 23 9.835 -0.713 1.563 1.00 0.00 H new TER 279 ILE A 23