USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 163 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 Set 1.1: A 1 GLY N :NH3+ -123:sc= 0.00807 (180deg=-1.26!) USER MOD Set 1.2: A 4 SER OG : rot -71:sc= 1.27 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -163:sc=-0.00578 (180deg=-0.158) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.259 -1.926 0.850 1.00 25.00 N ATOM 2 CA GLY A 1 2.375 -0.456 0.573 1.00 25.00 C ATOM 3 C GLY A 1 3.761 0.021 0.160 1.00 25.00 C ATOM 4 O GLY A 1 4.684 -0.743 -0.058 1.00 25.00 O ATOM 0 H1 GLY A 1 1.525 -2.338 0.239 1.00 25.00 H new ATOM 0 H2 GLY A 1 3.170 -2.389 0.657 1.00 25.00 H new ATOM 0 H3 GLY A 1 2.001 -2.072 1.847 1.00 25.00 H new ATOM 0 HA2 GLY A 1 1.669 -0.195 -0.215 1.00 25.00 H new ATOM 0 HA3 GLY A 1 2.072 0.090 1.466 1.00 25.00 H new ATOM 10 N ILE A 2 3.927 1.335 0.117 1.00 25.00 N ATOM 11 CA ILE A 2 5.206 1.992 -0.024 1.00 25.00 C ATOM 12 C ILE A 2 5.840 1.890 1.359 1.00 25.00 C ATOM 13 O ILE A 2 7.067 1.791 1.511 1.00 25.00 O ATOM 14 CB ILE A 2 5.038 3.463 -0.512 1.00 25.00 C ATOM 15 CG1 ILE A 2 4.141 4.293 0.441 1.00 25.00 C ATOM 16 CG2 ILE A 2 4.454 3.470 -1.953 1.00 25.00 C ATOM 17 CD1 ILE A 2 4.078 5.797 0.113 1.00 25.00 C ATOM 0 H ILE A 2 3.147 1.989 0.182 1.00 25.00 H new ATOM 0 HA ILE A 2 5.839 1.530 -0.782 1.00 25.00 H new ATOM 0 HB ILE A 2 6.022 3.932 -0.513 1.00 25.00 H new ATOM 0 HG12 ILE A 2 3.130 3.886 0.414 1.00 25.00 H new ATOM 0 HG13 ILE A 2 4.507 4.172 1.461 1.00 25.00 H new ATOM 0 HG21 ILE A 2 4.337 4.499 -2.293 1.00 25.00 H new ATOM 0 HG22 ILE A 2 5.132 2.941 -2.623 1.00 25.00 H new ATOM 0 HG23 ILE A 2 3.483 2.975 -1.954 1.00 25.00 H new ATOM 0 HD11 ILE A 2 3.428 6.299 0.830 1.00 25.00 H new ATOM 0 HD12 ILE A 2 5.079 6.224 0.170 1.00 25.00 H new ATOM 0 HD13 ILE A 2 3.682 5.934 -0.893 1.00 25.00 H new ATOM 29 N LEU A 3 4.980 1.839 2.369 1.00 25.00 N ATOM 30 CA LEU A 3 5.409 1.692 3.748 1.00 25.00 C ATOM 31 C LEU A 3 6.056 0.336 3.938 1.00 25.00 C ATOM 32 O LEU A 3 6.956 0.198 4.748 1.00 25.00 O ATOM 33 CB LEU A 3 4.205 1.828 4.693 1.00 25.00 C ATOM 34 CG LEU A 3 4.462 1.686 6.210 1.00 25.00 C ATOM 35 CD1 LEU A 3 5.490 2.709 6.719 1.00 25.00 C ATOM 36 CD2 LEU A 3 3.148 1.866 6.963 1.00 25.00 C ATOM 0 H LEU A 3 3.968 1.899 2.252 1.00 25.00 H new ATOM 0 HA LEU A 3 6.132 2.474 3.980 1.00 25.00 H new ATOM 0 HB2 LEU A 3 3.751 2.804 4.520 1.00 25.00 H new ATOM 0 HB3 LEU A 3 3.467 1.078 4.406 1.00 25.00 H new ATOM 0 HG LEU A 3 4.870 0.691 6.388 1.00 25.00 H new ATOM 0 HD11 LEU A 3 5.640 2.573 7.790 1.00 25.00 H new ATOM 0 HD12 LEU A 3 6.437 2.563 6.199 1.00 25.00 H new ATOM 0 HD13 LEU A 3 5.124 3.718 6.530 1.00 25.00 H new ATOM 0 HD21 LEU A 3 3.326 1.766 8.034 1.00 25.00 H new ATOM 0 HD22 LEU A 3 2.741 2.855 6.753 1.00 25.00 H new ATOM 0 HD23 LEU A 3 2.437 1.105 6.641 1.00 25.00 H new ATOM 48 N SER A 4 5.613 -0.666 3.190 1.00 25.00 N ATOM 49 CA SER A 4 6.095 -2.037 3.388 1.00 25.00 C ATOM 50 C SER A 4 7.612 -2.186 3.240 1.00 25.00 C ATOM 51 O SER A 4 8.228 -3.011 3.925 1.00 25.00 O ATOM 52 CB SER A 4 5.399 -3.000 2.423 1.00 25.00 C ATOM 53 OG SER A 4 5.887 -2.842 1.102 1.00 25.00 O ATOM 0 H SER A 4 4.925 -0.562 2.444 1.00 25.00 H new ATOM 0 HA SER A 4 5.847 -2.286 4.420 1.00 25.00 H new ATOM 0 HB2 SER A 4 5.558 -4.027 2.752 1.00 25.00 H new ATOM 0 HB3 SER A 4 4.324 -2.823 2.440 1.00 25.00 H new ATOM 0 HG SER A 4 5.570 -1.990 0.736 1.00 25.00 H new ATOM 59 N SER A 5 8.229 -1.377 2.390 1.00 25.00 N ATOM 60 CA SER A 5 9.676 -1.449 2.199 1.00 25.00 C ATOM 61 C SER A 5 10.411 -0.995 3.460 1.00 25.00 C ATOM 62 O SER A 5 11.395 -1.607 3.885 1.00 25.00 O ATOM 63 CB SER A 5 10.084 -0.574 1.017 1.00 25.00 C ATOM 64 OG SER A 5 9.305 -0.889 -0.123 1.00 25.00 O ATOM 0 H SER A 5 7.759 -0.669 1.826 1.00 25.00 H new ATOM 0 HA SER A 5 9.949 -2.484 1.995 1.00 25.00 H new ATOM 0 HB2 SER A 5 9.956 0.478 1.274 1.00 25.00 H new ATOM 0 HB3 SER A 5 11.141 -0.721 0.795 1.00 25.00 H new ATOM 0 HG SER A 5 9.577 -0.319 -0.872 1.00 25.00 H new ATOM 70 N LEU A 6 9.910 0.065 4.076 1.00 25.00 N ATOM 71 CA LEU A 6 10.483 0.573 5.315 1.00 25.00 C ATOM 72 C LEU A 6 10.094 -0.350 6.464 1.00 25.00 C ATOM 73 O LEU A 6 10.895 -0.634 7.351 1.00 25.00 O ATOM 74 CB LEU A 6 9.957 1.988 5.574 1.00 25.00 C ATOM 75 CG LEU A 6 10.459 2.664 6.857 1.00 25.00 C ATOM 76 CD1 LEU A 6 11.986 2.838 6.859 1.00 25.00 C ATOM 77 CD2 LEU A 6 9.784 4.020 7.016 1.00 25.00 C ATOM 0 H LEU A 6 9.105 0.592 3.737 1.00 25.00 H new ATOM 0 HA LEU A 6 11.570 0.606 5.236 1.00 25.00 H new ATOM 0 HB2 LEU A 6 10.227 2.616 4.725 1.00 25.00 H new ATOM 0 HB3 LEU A 6 8.868 1.950 5.608 1.00 25.00 H new ATOM 0 HG LEU A 6 10.203 2.017 7.696 1.00 25.00 H new ATOM 0 HD11 LEU A 6 12.296 3.320 7.786 1.00 25.00 H new ATOM 0 HD12 LEU A 6 12.464 1.861 6.781 1.00 25.00 H new ATOM 0 HD13 LEU A 6 12.283 3.456 6.012 1.00 25.00 H new ATOM 0 HD21 LEU A 6 10.141 4.500 7.927 1.00 25.00 H new ATOM 0 HD22 LEU A 6 10.023 4.648 6.158 1.00 25.00 H new ATOM 0 HD23 LEU A 6 8.704 3.884 7.077 1.00 25.00 H new ATOM 89 N TRP A 7 8.865 -0.834 6.422 1.00 25.00 N ATOM 90 CA TRP A 7 8.316 -1.690 7.460 1.00 25.00 C ATOM 91 C TRP A 7 9.132 -2.964 7.634 1.00 25.00 C ATOM 92 O TRP A 7 9.455 -3.355 8.743 1.00 25.00 O ATOM 93 CB TRP A 7 6.869 -2.042 7.118 1.00 25.00 C ATOM 94 CG TRP A 7 6.139 -2.658 8.243 1.00 25.00 C ATOM 95 CD1 TRP A 7 5.299 -2.046 9.104 1.00 25.00 C ATOM 96 CD2 TRP A 7 6.166 -4.037 8.651 1.00 25.00 C ATOM 97 NE1 TRP A 7 4.798 -2.914 10.025 1.00 25.00 N ATOM 98 CE2 TRP A 7 5.314 -4.159 9.785 1.00 25.00 C ATOM 99 CE3 TRP A 7 6.826 -5.185 8.173 1.00 25.00 C ATOM 100 CZ2 TRP A 7 5.120 -5.387 10.449 1.00 25.00 C ATOM 101 CZ3 TRP A 7 6.630 -6.414 8.830 1.00 25.00 C ATOM 102 CH2 TRP A 7 5.780 -6.503 9.959 1.00 25.00 C ATOM 0 H TRP A 7 8.214 -0.643 5.660 1.00 25.00 H new ATOM 0 HA TRP A 7 8.354 -1.143 8.402 1.00 25.00 H new ATOM 0 HB2 TRP A 7 6.346 -1.138 6.806 1.00 25.00 H new ATOM 0 HB3 TRP A 7 6.859 -2.726 6.269 1.00 25.00 H new ATOM 0 HD1 TRP A 7 5.054 -0.995 9.067 1.00 25.00 H new ATOM 0 HE1 TRP A 7 4.145 -2.676 10.772 1.00 25.00 H new ATOM 0 HE3 TRP A 7 7.475 -5.123 7.312 1.00 25.00 H new ATOM 0 HZ2 TRP A 7 4.476 -5.456 11.314 1.00 25.00 H new ATOM 0 HZ3 TRP A 7 7.133 -7.299 8.469 1.00 25.00 H new ATOM 0 HH2 TRP A 7 5.644 -7.457 10.447 1.00 25.00 H new ATOM 113 N LYS A 8 9.496 -3.617 6.542 1.00 25.00 N ATOM 114 CA LYS A 8 10.269 -4.858 6.647 1.00 25.00 C ATOM 115 C LYS A 8 11.703 -4.579 7.074 1.00 25.00 C ATOM 116 O LYS A 8 12.327 -5.411 7.724 1.00 25.00 O ATOM 117 CB LYS A 8 10.216 -5.630 5.328 1.00 25.00 C ATOM 118 CG LYS A 8 8.804 -6.172 5.019 1.00 25.00 C ATOM 119 CD LYS A 8 8.692 -6.753 3.599 1.00 25.00 C ATOM 120 CE LYS A 8 9.475 -8.058 3.420 1.00 25.00 C ATOM 121 NZ LYS A 8 9.321 -8.591 2.014 1.00 25.00 N ATOM 0 H LYS A 8 9.278 -3.323 5.590 1.00 25.00 H new ATOM 0 HA LYS A 8 9.819 -5.480 7.421 1.00 25.00 H new ATOM 0 HB2 LYS A 8 10.538 -4.978 4.516 1.00 25.00 H new ATOM 0 HB3 LYS A 8 10.920 -6.461 5.368 1.00 25.00 H new ATOM 0 HG2 LYS A 8 8.548 -6.944 5.745 1.00 25.00 H new ATOM 0 HG3 LYS A 8 8.076 -5.369 5.138 1.00 25.00 H new ATOM 0 HD2 LYS A 8 7.642 -6.932 3.368 1.00 25.00 H new ATOM 0 HD3 LYS A 8 9.055 -6.017 2.882 1.00 25.00 H new ATOM 0 HE2 LYS A 8 10.530 -7.886 3.635 1.00 25.00 H new ATOM 0 HE3 LYS A 8 9.121 -8.800 4.135 1.00 25.00 H new ATOM 0 HZ1 LYS A 8 9.860 -9.475 1.917 1.00 25.00 H new ATOM 0 HZ2 LYS A 8 8.316 -8.775 1.821 1.00 25.00 H new ATOM 0 HZ3 LYS A 8 9.681 -7.890 1.336 1.00 25.00 H new ATOM 135 N LYS A 9 12.201 -3.383 6.784 1.00 25.00 N ATOM 136 CA LYS A 9 13.531 -2.978 7.252 1.00 25.00 C ATOM 137 C LYS A 9 13.509 -2.847 8.779 1.00 25.00 C ATOM 138 O LYS A 9 14.390 -3.363 9.467 1.00 25.00 O ATOM 139 CB LYS A 9 13.934 -1.643 6.606 1.00 25.00 C ATOM 140 CG LYS A 9 15.380 -1.220 6.868 1.00 25.00 C ATOM 141 CD LYS A 9 15.612 0.261 6.516 1.00 25.00 C ATOM 142 CE LYS A 9 15.418 0.552 5.019 1.00 25.00 C ATOM 143 NZ LYS A 9 15.746 1.988 4.689 1.00 25.00 N ATOM 0 H LYS A 9 11.713 -2.678 6.232 1.00 25.00 H new ATOM 0 HA LYS A 9 14.264 -3.732 6.966 1.00 25.00 H new ATOM 0 HB2 LYS A 9 13.779 -1.714 5.529 1.00 25.00 H new ATOM 0 HB3 LYS A 9 13.269 -0.861 6.973 1.00 25.00 H new ATOM 0 HG2 LYS A 9 15.624 -1.387 7.917 1.00 25.00 H new ATOM 0 HG3 LYS A 9 16.054 -1.844 6.281 1.00 25.00 H new ATOM 0 HD2 LYS A 9 14.926 0.880 7.094 1.00 25.00 H new ATOM 0 HD3 LYS A 9 16.622 0.546 6.810 1.00 25.00 H new ATOM 0 HE2 LYS A 9 16.053 -0.112 4.433 1.00 25.00 H new ATOM 0 HE3 LYS A 9 14.387 0.339 4.736 1.00 25.00 H new ATOM 0 HZ1 LYS A 9 15.605 2.151 3.672 1.00 25.00 H new ATOM 0 HZ2 LYS A 9 15.123 2.620 5.231 1.00 25.00 H new ATOM 0 HZ3 LYS A 9 16.737 2.184 4.937 1.00 25.00 H new ATOM 157 N LEU A 10 12.495 -2.168 9.299 1.00 25.00 N ATOM 158 CA LEU A 10 12.349 -1.968 10.746 1.00 25.00 C ATOM 159 C LEU A 10 11.866 -3.225 11.474 1.00 25.00 C ATOM 160 O LEU A 10 12.058 -3.341 12.674 1.00 25.00 O ATOM 161 CB LEU A 10 11.482 -0.735 11.069 1.00 25.00 C ATOM 162 CG LEU A 10 9.997 -0.690 10.677 1.00 25.00 C ATOM 163 CD1 LEU A 10 9.094 -1.413 11.665 1.00 25.00 C ATOM 164 CD2 LEU A 10 9.552 0.766 10.567 1.00 25.00 C ATOM 0 H LEU A 10 11.754 -1.742 8.742 1.00 25.00 H new ATOM 0 HA LEU A 10 13.348 -1.766 11.132 1.00 25.00 H new ATOM 0 HB2 LEU A 10 11.533 -0.582 12.147 1.00 25.00 H new ATOM 0 HB3 LEU A 10 11.962 0.125 10.602 1.00 25.00 H new ATOM 0 HG LEU A 10 9.904 -1.206 9.721 1.00 25.00 H new ATOM 0 HD11 LEU A 10 8.059 -1.344 11.330 1.00 25.00 H new ATOM 0 HD12 LEU A 10 9.387 -2.461 11.725 1.00 25.00 H new ATOM 0 HD13 LEU A 10 9.189 -0.953 12.648 1.00 25.00 H new ATOM 0 HD21 LEU A 10 8.499 0.805 10.289 1.00 25.00 H new ATOM 0 HD22 LEU A 10 9.692 1.263 11.527 1.00 25.00 H new ATOM 0 HD23 LEU A 10 10.147 1.272 9.806 1.00 25.00 H new ATOM 176 N LYS A 11 11.252 -4.168 10.759 1.00 25.00 N ATOM 177 CA LYS A 11 10.778 -5.429 11.364 1.00 25.00 C ATOM 178 C LYS A 11 11.883 -6.149 12.130 1.00 25.00 C ATOM 179 O LYS A 11 11.616 -6.884 13.059 1.00 25.00 O ATOM 180 CB LYS A 11 10.191 -6.389 10.322 1.00 25.00 C ATOM 181 CG LYS A 11 9.294 -7.466 10.963 1.00 25.00 C ATOM 182 CD LYS A 11 9.205 -8.743 10.146 1.00 25.00 C ATOM 183 CE LYS A 11 8.328 -9.756 10.891 1.00 25.00 C ATOM 184 NZ LYS A 11 8.289 -11.103 10.223 1.00 25.00 N ATOM 0 H LYS A 11 11.068 -4.089 9.759 1.00 25.00 H new ATOM 0 HA LYS A 11 9.991 -5.139 12.061 1.00 25.00 H new ATOM 0 HB2 LYS A 11 9.611 -5.822 9.594 1.00 25.00 H new ATOM 0 HB3 LYS A 11 11.002 -6.872 9.777 1.00 25.00 H new ATOM 0 HG2 LYS A 11 9.678 -7.704 11.955 1.00 25.00 H new ATOM 0 HG3 LYS A 11 8.292 -7.060 11.098 1.00 25.00 H new ATOM 0 HD2 LYS A 11 8.783 -8.532 9.163 1.00 25.00 H new ATOM 0 HD3 LYS A 11 10.201 -9.156 9.984 1.00 25.00 H new ATOM 0 HE2 LYS A 11 8.701 -9.872 11.909 1.00 25.00 H new ATOM 0 HE3 LYS A 11 7.314 -9.364 10.966 1.00 25.00 H new ATOM 0 HZ1 LYS A 11 7.682 -11.745 10.771 1.00 25.00 H new ATOM 0 HZ2 LYS A 11 7.907 -11.002 9.261 1.00 25.00 H new ATOM 0 HZ3 LYS A 11 9.251 -11.494 10.174 1.00 25.00 H new ATOM 198 N LYS A 12 13.129 -5.923 11.757 1.00 25.00 N ATOM 199 CA LYS A 12 14.250 -6.493 12.511 1.00 25.00 C ATOM 200 C LYS A 12 14.195 -6.124 14.001 1.00 25.00 C ATOM 201 O LYS A 12 14.566 -6.920 14.843 1.00 25.00 O ATOM 202 CB LYS A 12 15.584 -6.049 11.914 1.00 25.00 C ATOM 203 CG LYS A 12 15.796 -6.539 10.480 1.00 25.00 C ATOM 204 CD LYS A 12 17.241 -6.346 10.018 1.00 25.00 C ATOM 205 CE LYS A 12 17.619 -4.868 9.895 1.00 25.00 C ATOM 206 NZ LYS A 12 19.022 -4.716 9.372 1.00 25.00 N ATOM 0 H LYS A 12 13.397 -5.359 10.950 1.00 25.00 H new ATOM 0 HA LYS A 12 14.164 -7.577 12.434 1.00 25.00 H new ATOM 0 HB2 LYS A 12 15.638 -4.960 11.931 1.00 25.00 H new ATOM 0 HB3 LYS A 12 16.396 -6.418 12.541 1.00 25.00 H new ATOM 0 HG2 LYS A 12 15.532 -7.595 10.415 1.00 25.00 H new ATOM 0 HG3 LYS A 12 15.126 -6.001 9.810 1.00 25.00 H new ATOM 0 HD2 LYS A 12 17.914 -6.833 10.724 1.00 25.00 H new ATOM 0 HD3 LYS A 12 17.381 -6.836 9.054 1.00 25.00 H new ATOM 0 HE2 LYS A 12 16.921 -4.364 9.227 1.00 25.00 H new ATOM 0 HE3 LYS A 12 17.535 -4.384 10.868 1.00 25.00 H new ATOM 0 HZ1 LYS A 12 19.257 -3.706 9.297 1.00 25.00 H new ATOM 0 HZ2 LYS A 12 19.687 -5.179 10.024 1.00 25.00 H new ATOM 0 HZ3 LYS A 12 19.093 -5.159 8.434 1.00 25.00 H new ATOM 220 N ILE A 13 13.728 -4.922 14.306 1.00 25.00 N ATOM 221 CA ILE A 13 13.575 -4.463 15.687 1.00 25.00 C ATOM 222 C ILE A 13 12.358 -5.152 16.322 1.00 25.00 C ATOM 223 O ILE A 13 12.374 -5.507 17.484 1.00 25.00 O ATOM 224 CB ILE A 13 13.368 -2.907 15.734 1.00 25.00 C ATOM 225 CG1 ILE A 13 14.535 -2.189 15.015 1.00 25.00 C ATOM 226 CG2 ILE A 13 13.255 -2.411 17.198 1.00 25.00 C ATOM 227 CD1 ILE A 13 14.290 -0.691 14.750 1.00 25.00 C ATOM 0 H ILE A 13 13.444 -4.235 13.607 1.00 25.00 H new ATOM 0 HA ILE A 13 14.480 -4.715 16.240 1.00 25.00 H new ATOM 0 HB ILE A 13 12.437 -2.670 15.219 1.00 25.00 H new ATOM 0 HG12 ILE A 13 15.438 -2.297 15.616 1.00 25.00 H new ATOM 0 HG13 ILE A 13 14.723 -2.688 14.064 1.00 25.00 H new ATOM 0 HG21 ILE A 13 13.112 -1.330 17.206 1.00 25.00 H new ATOM 0 HG22 ILE A 13 12.405 -2.893 17.681 1.00 25.00 H new ATOM 0 HG23 ILE A 13 14.168 -2.660 17.738 1.00 25.00 H new ATOM 0 HD11 ILE A 13 15.156 -0.265 14.243 1.00 25.00 H new ATOM 0 HD12 ILE A 13 13.407 -0.572 14.122 1.00 25.00 H new ATOM 0 HD13 ILE A 13 14.133 -0.175 15.697 1.00 25.00 H new ATOM 239 N ILE A 14 11.312 -5.351 15.527 1.00 25.00 N ATOM 240 CA ILE A 14 10.066 -5.997 15.991 1.00 25.00 C ATOM 241 C ILE A 14 10.362 -7.447 16.386 1.00 25.00 C ATOM 242 O ILE A 14 9.751 -8.011 17.283 1.00 25.00 O ATOM 243 CB ILE A 14 8.970 -5.963 14.854 1.00 25.00 C ATOM 244 CG1 ILE A 14 8.636 -4.498 14.513 1.00 25.00 C ATOM 245 CG2 ILE A 14 7.679 -6.732 15.264 1.00 25.00 C ATOM 246 CD1 ILE A 14 7.558 -4.310 13.415 1.00 25.00 C ATOM 0 H ILE A 14 11.293 -5.074 14.545 1.00 25.00 H new ATOM 0 HA ILE A 14 9.685 -5.453 16.855 1.00 25.00 H new ATOM 0 HB ILE A 14 9.376 -6.465 13.976 1.00 25.00 H new ATOM 0 HG12 ILE A 14 8.300 -3.997 15.421 1.00 25.00 H new ATOM 0 HG13 ILE A 14 9.550 -3.998 14.193 1.00 25.00 H new ATOM 0 HG21 ILE A 14 6.953 -6.683 14.453 1.00 25.00 H new ATOM 0 HG22 ILE A 14 7.925 -7.774 15.467 1.00 25.00 H new ATOM 0 HG23 ILE A 14 7.254 -6.278 16.159 1.00 25.00 H new ATOM 0 HD11 ILE A 14 7.393 -3.246 13.246 1.00 25.00 H new ATOM 0 HD12 ILE A 14 7.896 -4.776 12.490 1.00 25.00 H new ATOM 0 HD13 ILE A 14 6.626 -4.775 13.736 1.00 25.00 H new ATOM 258 N ALA A 15 11.327 -8.030 15.697 1.00 25.00 N ATOM 259 CA ALA A 15 11.755 -9.405 15.936 1.00 25.00 C ATOM 260 C ALA A 15 12.617 -9.574 17.205 1.00 25.00 C ATOM 261 O ALA A 15 13.134 -10.670 17.455 1.00 25.00 O ATOM 262 CB ALA A 15 12.526 -9.913 14.706 1.00 25.00 C ATOM 0 H ALA A 15 11.842 -7.563 14.950 1.00 25.00 H new ATOM 0 HA ALA A 15 10.854 -9.995 16.102 1.00 25.00 H new ATOM 0 HB1 ALA A 15 12.849 -10.940 14.878 1.00 25.00 H new ATOM 0 HB2 ALA A 15 11.878 -9.878 13.830 1.00 25.00 H new ATOM 0 HB3 ALA A 15 13.398 -9.282 14.537 1.00 25.00 H new ATOM 268 N LYS A 16 12.822 -8.472 17.966 1.00 25.00 N ATOM 269 CA LYS A 16 13.666 -8.430 19.201 1.00 25.00 C ATOM 270 C LYS A 16 12.976 -7.837 20.440 1.00 25.00 C ATOM 271 O LYS A 16 13.048 -8.378 21.523 1.00 25.00 O ATOM 272 CB LYS A 16 15.029 -7.725 18.946 1.00 25.00 C ATOM 273 CG LYS A 16 16.048 -8.697 18.289 1.00 25.00 C ATOM 274 CD LYS A 16 17.502 -8.147 18.361 1.00 25.00 C ATOM 275 CE LYS A 16 18.550 -9.268 18.149 1.00 25.00 C ATOM 276 NZ LYS A 16 18.590 -10.158 19.376 1.00 25.00 N ATOM 0 H LYS A 16 12.402 -7.570 17.742 1.00 25.00 H new ATOM 0 HA LYS A 16 13.843 -9.479 19.438 1.00 25.00 H new ATOM 0 HB2 LYS A 16 14.879 -6.860 18.300 1.00 25.00 H new ATOM 0 HB3 LYS A 16 15.432 -7.354 19.888 1.00 25.00 H new ATOM 0 HG2 LYS A 16 16.001 -9.665 18.788 1.00 25.00 H new ATOM 0 HG3 LYS A 16 15.773 -8.862 17.247 1.00 25.00 H new ATOM 0 HD2 LYS A 16 17.637 -7.375 17.604 1.00 25.00 H new ATOM 0 HD3 LYS A 16 17.665 -7.675 19.330 1.00 25.00 H new ATOM 0 HE2 LYS A 16 18.296 -9.856 17.267 1.00 25.00 H new ATOM 0 HE3 LYS A 16 19.533 -8.833 17.969 1.00 25.00 H new ATOM 0 HZ1 LYS A 16 19.465 -10.720 19.369 1.00 25.00 H new ATOM 0 HZ2 LYS A 16 18.563 -9.569 20.233 1.00 25.00 H new ATOM 0 HZ3 LYS A 16 17.769 -10.796 19.369 1.00 25.00 H new TER 290 LYS A 16 HETATM 291 N NH2 A 101 12.332 -6.587 20.269 1.00 25.00 N