USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 183 hydrogens (9 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 FME CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 9 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 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -0.0773 X(o=-0.077,f=-0.27) USER MOD Single : A 19 THR OG1 : rot -82:sc= 0.257 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 N FME A 1 1.333 -0.007 0.556 1.00 71.14 N HETATM 2 CN FME A 1 2.178 -0.958 1.105 1.00 73.45 C HETATM 3 O1 FME A 1 2.972 -1.605 0.464 1.00 63.32 O HETATM 4 CA FME A 1 1.611 0.396 -0.844 1.00 44.21 C HETATM 5 CB FME A 1 0.686 -0.326 -1.851 1.00 2.33 C HETATM 6 CG FME A 1 0.765 -1.863 -1.806 1.00 35.55 C HETATM 7 SD FME A 1 -0.649 -2.555 -2.729 1.00 33.41 S HETATM 8 CE FME A 1 -0.193 -4.308 -2.612 1.00 33.32 C HETATM 9 C FME A 1 1.696 1.911 -1.024 1.00 4.12 C HETATM 10 O FME A 1 1.395 2.690 -0.120 1.00 44.14 O HETATM 0 HG3 FME A 1 1.704 -2.205 -2.242 1.00 35.55 H new HETATM 0 HG2 FME A 1 0.748 -2.211 -0.773 1.00 35.55 H new HETATM 0 HE3 FME A 1 -0.942 -4.914 -3.123 1.00 33.32 H new HETATM 0 HE2 FME A 1 0.779 -4.463 -3.080 1.00 33.32 H new HETATM 0 HE1 FME A 1 -0.142 -4.602 -1.564 1.00 33.32 H new HETATM 0 HCN FME A 1 2.123 -1.133 2.179 1.00 73.45 H new HETATM 0 HB3 FME A 1 -0.343 -0.023 -1.661 1.00 2.33 H new HETATM 0 HB2 FME A 1 0.936 0.008 -2.858 1.00 2.33 H new HETATM 0 HA FME A 1 2.616 0.048 -1.085 1.00 44.21 H new HETATM 0 H FME A 1 0.560 0.395 1.087 1.00 71.14 H new ATOM 20 N GLY A 2 2.093 2.317 -2.226 1.00 60.34 N ATOM 21 CA GLY A 2 2.192 3.731 -2.537 1.00 30.10 C ATOM 22 C GLY A 2 2.460 3.984 -4.007 1.00 50.22 C ATOM 23 O GLY A 2 1.813 4.829 -4.626 1.00 52.41 O ATOM 0 H GLY A 2 2.348 1.692 -2.990 1.00 60.34 H new ATOM 0 HA2 GLY A 2 1.266 4.229 -2.249 1.00 30.10 H new ATOM 0 HA3 GLY A 2 2.991 4.175 -1.943 1.00 30.10 H new ATOM 27 N ILE A 3 3.417 3.252 -4.567 1.00 40.12 N ATOM 28 CA ILE A 3 3.769 3.403 -5.974 1.00 20.44 C ATOM 29 C ILE A 3 3.131 2.306 -6.820 1.00 45.23 C ATOM 30 O ILE A 3 2.804 2.521 -7.988 1.00 23.12 O ATOM 31 CB ILE A 3 5.295 3.372 -6.178 1.00 62.34 C ATOM 32 CG1 ILE A 3 5.977 4.379 -5.250 1.00 73.01 C ATOM 33 CG2 ILE A 3 5.641 3.664 -7.631 1.00 33.20 C ATOM 34 CD1 ILE A 3 5.543 5.809 -5.487 1.00 31.41 C ATOM 0 H ILE A 3 3.962 2.549 -4.069 1.00 40.12 H new ATOM 0 HA ILE A 3 3.388 4.373 -6.294 1.00 20.44 H new ATOM 0 HB ILE A 3 5.659 2.375 -5.931 1.00 62.34 H new ATOM 0 HG12 ILE A 3 5.764 4.110 -4.215 1.00 73.01 H new ATOM 0 HG13 ILE A 3 7.057 4.309 -5.382 1.00 73.01 H new ATOM 0 HG21 ILE A 3 6.723 3.639 -7.760 1.00 33.20 H new ATOM 0 HG22 ILE A 3 5.182 2.912 -8.273 1.00 33.20 H new ATOM 0 HG23 ILE A 3 5.266 4.651 -7.903 1.00 33.20 H new ATOM 0 HD11 ILE A 3 6.067 6.468 -4.794 1.00 31.41 H new ATOM 0 HD12 ILE A 3 5.781 6.097 -6.511 1.00 31.41 H new ATOM 0 HD13 ILE A 3 4.468 5.894 -5.327 1.00 31.41 H new ATOM 46 N ILE A 4 2.956 1.132 -6.224 1.00 4.05 N ATOM 47 CA ILE A 4 2.355 0.003 -6.922 1.00 20.20 C ATOM 48 C ILE A 4 0.853 0.201 -7.097 1.00 2.22 C ATOM 49 O ILE A 4 0.246 -0.355 -8.011 1.00 53.11 O ATOM 50 CB ILE A 4 2.603 -1.320 -6.172 1.00 50.45 C ATOM 51 CG1 ILE A 4 4.104 -1.565 -6.010 1.00 24.03 C ATOM 52 CG2 ILE A 4 1.948 -2.478 -6.911 1.00 4.42 C ATOM 53 CD1 ILE A 4 4.672 -1.008 -4.723 1.00 12.11 C ATOM 0 H ILE A 4 3.222 0.938 -5.259 1.00 4.05 H new ATOM 0 HA ILE A 4 2.829 -0.050 -7.902 1.00 20.20 H new ATOM 0 HB ILE A 4 2.157 -1.248 -5.180 1.00 50.45 H new ATOM 0 HG12 ILE A 4 4.295 -2.637 -6.048 1.00 24.03 H new ATOM 0 HG13 ILE A 4 4.630 -1.118 -6.853 1.00 24.03 H new ATOM 0 HG21 ILE A 4 2.132 -3.406 -6.369 1.00 4.42 H new ATOM 0 HG22 ILE A 4 0.874 -2.305 -6.980 1.00 4.42 H new ATOM 0 HG23 ILE A 4 2.368 -2.554 -7.914 1.00 4.42 H new ATOM 0 HD11 ILE A 4 5.740 -1.218 -4.676 1.00 12.11 H new ATOM 0 HD12 ILE A 4 4.513 0.070 -4.691 1.00 12.11 H new ATOM 0 HD13 ILE A 4 4.173 -1.474 -3.873 1.00 12.11 H new ATOM 65 N ALA A 5 0.261 0.999 -6.215 1.00 13.24 N ATOM 66 CA ALA A 5 -1.169 1.275 -6.273 1.00 74.44 C ATOM 67 C ALA A 5 -1.474 2.387 -7.271 1.00 63.35 C ATOM 68 O ALA A 5 -2.578 2.468 -7.807 1.00 51.04 O ATOM 69 CB ALA A 5 -1.693 1.644 -4.893 1.00 71.43 C ATOM 0 H ALA A 5 0.750 1.466 -5.451 1.00 13.24 H new ATOM 0 HA ALA A 5 -1.674 0.370 -6.611 1.00 74.44 H new ATOM 0 HB1 ALA A 5 -2.762 1.847 -4.952 1.00 71.43 H new ATOM 0 HB2 ALA A 5 -1.518 0.817 -4.204 1.00 71.43 H new ATOM 0 HB3 ALA A 5 -1.174 2.532 -4.532 1.00 71.43 H new ATOM 75 N GLY A 6 -0.486 3.243 -7.516 1.00 72.21 N ATOM 76 CA GLY A 6 -0.669 4.339 -8.449 1.00 11.41 C ATOM 77 C GLY A 6 -0.063 4.052 -9.808 1.00 71.41 C ATOM 78 O GLY A 6 -0.403 4.702 -10.797 1.00 1.42 O ATOM 0 H GLY A 6 0.437 3.197 -7.085 1.00 72.21 H new ATOM 0 HA2 GLY A 6 -1.734 4.539 -8.565 1.00 11.41 H new ATOM 0 HA3 GLY A 6 -0.218 5.242 -8.037 1.00 11.41 H new ATOM 82 N ILE A 7 0.837 3.076 -9.858 1.00 63.11 N ATOM 83 CA ILE A 7 1.492 2.704 -11.106 1.00 41.52 C ATOM 84 C ILE A 7 0.468 2.393 -12.193 1.00 3.33 C ATOM 85 O ILE A 7 0.711 2.635 -13.375 1.00 54.35 O ATOM 86 CB ILE A 7 2.411 1.483 -10.918 1.00 44.30 C ATOM 87 CG1 ILE A 7 3.184 1.196 -12.207 1.00 23.21 C ATOM 88 CG2 ILE A 7 1.598 0.268 -10.499 1.00 62.43 C ATOM 89 CD1 ILE A 7 4.051 2.349 -12.662 1.00 11.12 C ATOM 0 H ILE A 7 1.129 2.528 -9.049 1.00 63.11 H new ATOM 0 HA ILE A 7 2.095 3.559 -11.412 1.00 41.52 H new ATOM 0 HB ILE A 7 3.129 1.705 -10.128 1.00 44.30 H new ATOM 0 HG12 ILE A 7 3.812 0.318 -12.057 1.00 23.21 H new ATOM 0 HG13 ILE A 7 2.476 0.950 -12.998 1.00 23.21 H new ATOM 0 HG21 ILE A 7 2.262 -0.587 -10.370 1.00 62.43 H new ATOM 0 HG22 ILE A 7 1.089 0.478 -9.558 1.00 62.43 H new ATOM 0 HG23 ILE A 7 0.860 0.041 -11.268 1.00 62.43 H new ATOM 0 HD11 ILE A 7 4.569 2.074 -13.581 1.00 11.12 H new ATOM 0 HD12 ILE A 7 3.427 3.224 -12.845 1.00 11.12 H new ATOM 0 HD13 ILE A 7 4.783 2.581 -11.888 1.00 11.12 H new ATOM 101 N ILE A 8 -0.676 1.857 -11.783 1.00 54.41 N ATOM 102 CA ILE A 8 -1.738 1.516 -12.721 1.00 54.14 C ATOM 103 C ILE A 8 -2.447 2.768 -13.229 1.00 23.42 C ATOM 104 O ILE A 8 -2.983 2.785 -14.337 1.00 43.11 O ATOM 105 CB ILE A 8 -2.777 0.577 -12.079 1.00 44.03 C ATOM 106 CG1 ILE A 8 -3.522 1.298 -10.954 1.00 51.25 C ATOM 107 CG2 ILE A 8 -2.100 -0.680 -11.553 1.00 1.21 C ATOM 108 CD1 ILE A 8 -4.591 0.452 -10.299 1.00 11.33 C ATOM 0 H ILE A 8 -0.891 1.649 -10.808 1.00 54.41 H new ATOM 0 HA ILE A 8 -1.265 1.003 -13.559 1.00 54.14 H new ATOM 0 HB ILE A 8 -3.501 0.285 -12.840 1.00 44.03 H new ATOM 0 HG12 ILE A 8 -2.804 1.612 -10.197 1.00 51.25 H new ATOM 0 HG13 ILE A 8 -3.980 2.203 -11.354 1.00 51.25 H new ATOM 0 HG21 ILE A 8 -2.847 -1.334 -11.102 1.00 1.21 H new ATOM 0 HG22 ILE A 8 -1.611 -1.201 -12.376 1.00 1.21 H new ATOM 0 HG23 ILE A 8 -1.357 -0.407 -10.804 1.00 1.21 H new ATOM 0 HD11 ILE A 8 -5.078 1.027 -9.511 1.00 11.33 H new ATOM 0 HD12 ILE A 8 -5.331 0.159 -11.044 1.00 11.33 H new ATOM 0 HD13 ILE A 8 -4.136 -0.440 -9.869 1.00 11.33 H new ATOM 120 N LYS A 9 -2.444 3.815 -12.411 1.00 60.12 N ATOM 121 CA LYS A 9 -3.083 5.073 -12.777 1.00 11.31 C ATOM 122 C LYS A 9 -2.183 5.894 -13.695 1.00 73.25 C ATOM 123 O LYS A 9 -2.647 6.802 -14.386 1.00 5.05 O ATOM 124 CB LYS A 9 -3.421 5.881 -11.522 1.00 1.22 C ATOM 125 CG LYS A 9 -4.257 5.115 -10.512 1.00 30.53 C ATOM 126 CD LYS A 9 -4.908 6.047 -9.504 1.00 42.20 C ATOM 127 CE LYS A 9 -5.153 5.348 -8.175 1.00 52.55 C ATOM 128 NZ LYS A 9 -5.440 6.319 -7.083 1.00 52.01 N ATOM 0 H LYS A 9 -2.006 3.817 -11.490 1.00 60.12 H new ATOM 0 HA LYS A 9 -4.004 4.841 -13.312 1.00 11.31 H new ATOM 0 HB2 LYS A 9 -2.494 6.201 -11.046 1.00 1.22 H new ATOM 0 HB3 LYS A 9 -3.957 6.784 -11.815 1.00 1.22 H new ATOM 0 HG2 LYS A 9 -5.027 4.546 -11.033 1.00 30.53 H new ATOM 0 HG3 LYS A 9 -3.628 4.395 -9.989 1.00 30.53 H new ATOM 0 HD2 LYS A 9 -4.270 6.917 -9.347 1.00 42.20 H new ATOM 0 HD3 LYS A 9 -5.854 6.413 -9.903 1.00 42.20 H new ATOM 0 HE2 LYS A 9 -5.990 4.658 -8.277 1.00 52.55 H new ATOM 0 HE3 LYS A 9 -4.279 4.752 -7.911 1.00 52.55 H new ATOM 0 HZ1 LYS A 9 -5.601 5.804 -6.194 1.00 52.01 H new ATOM 0 HZ2 LYS A 9 -4.631 6.962 -6.969 1.00 52.01 H new ATOM 0 HZ3 LYS A 9 -6.289 6.870 -7.323 1.00 52.01 H new ATOM 142 N VAL A 10 -0.895 5.567 -13.700 1.00 42.23 N ATOM 143 CA VAL A 10 0.070 6.272 -14.536 1.00 55.33 C ATOM 144 C VAL A 10 0.366 5.491 -15.812 1.00 13.43 C ATOM 145 O VAL A 10 0.455 6.067 -16.897 1.00 23.52 O ATOM 146 CB VAL A 10 1.389 6.522 -13.782 1.00 41.22 C ATOM 147 CG1 VAL A 10 2.380 7.260 -14.670 1.00 31.03 C ATOM 148 CG2 VAL A 10 1.130 7.297 -12.499 1.00 25.01 C ATOM 0 H VAL A 10 -0.495 4.818 -13.134 1.00 42.23 H new ATOM 0 HA VAL A 10 -0.378 7.231 -14.796 1.00 55.33 H new ATOM 0 HB VAL A 10 1.824 5.559 -13.516 1.00 41.22 H new ATOM 0 HG11 VAL A 10 3.306 7.428 -14.120 1.00 31.03 H new ATOM 0 HG12 VAL A 10 2.588 6.663 -15.558 1.00 31.03 H new ATOM 0 HG13 VAL A 10 1.957 8.219 -14.969 1.00 31.03 H new ATOM 0 HG21 VAL A 10 2.073 7.465 -11.979 1.00 25.01 H new ATOM 0 HG22 VAL A 10 0.672 8.257 -12.740 1.00 25.01 H new ATOM 0 HG23 VAL A 10 0.459 6.726 -11.858 1.00 25.01 H new ATOM 158 N ILE A 11 0.516 4.179 -15.673 1.00 63.55 N ATOM 159 CA ILE A 11 0.801 3.318 -16.815 1.00 52.43 C ATOM 160 C ILE A 11 -0.198 3.554 -17.944 1.00 4.34 C ATOM 161 O ILE A 11 0.130 3.399 -19.120 1.00 51.12 O ATOM 162 CB ILE A 11 0.770 1.830 -16.420 1.00 51.05 C ATOM 163 CG1 ILE A 11 1.301 0.965 -17.565 1.00 42.13 C ATOM 164 CG2 ILE A 11 -0.644 1.411 -16.045 1.00 5.03 C ATOM 165 CD1 ILE A 11 1.762 -0.406 -17.123 1.00 72.21 C ATOM 0 H ILE A 11 0.445 3.688 -14.782 1.00 63.55 H new ATOM 0 HA ILE A 11 1.803 3.573 -17.160 1.00 52.43 H new ATOM 0 HB ILE A 11 1.413 1.686 -15.552 1.00 51.05 H new ATOM 0 HG12 ILE A 11 0.520 0.852 -18.317 1.00 42.13 H new ATOM 0 HG13 ILE A 11 2.132 1.482 -18.045 1.00 42.13 H new ATOM 0 HG21 ILE A 11 -0.650 0.357 -15.768 1.00 5.03 H new ATOM 0 HG22 ILE A 11 -0.989 2.009 -15.202 1.00 5.03 H new ATOM 0 HG23 ILE A 11 -1.307 1.566 -16.896 1.00 5.03 H new ATOM 0 HD11 ILE A 11 2.125 -0.964 -17.986 1.00 72.21 H new ATOM 0 HD12 ILE A 11 2.565 -0.302 -16.394 1.00 72.21 H new ATOM 0 HD13 ILE A 11 0.928 -0.942 -16.670 1.00 72.21 H new ATOM 177 N LYS A 12 -1.418 3.932 -17.577 1.00 44.21 N ATOM 178 CA LYS A 12 -2.465 4.193 -18.557 1.00 42.54 C ATOM 179 C LYS A 12 -2.189 5.488 -19.316 1.00 72.32 C ATOM 180 O LYS A 12 -2.342 5.548 -20.536 1.00 71.41 O ATOM 181 CB LYS A 12 -3.829 4.275 -17.868 1.00 24.42 C ATOM 182 CG LYS A 12 -4.635 2.991 -17.962 1.00 52.00 C ATOM 183 CD LYS A 12 -4.348 2.065 -16.792 1.00 63.33 C ATOM 184 CE LYS A 12 -4.696 0.622 -17.125 1.00 53.11 C ATOM 185 NZ LYS A 12 -5.065 -0.154 -15.909 1.00 32.10 N ATOM 0 H LYS A 12 -1.706 4.064 -16.607 1.00 44.21 H new ATOM 0 HA LYS A 12 -2.474 3.369 -19.270 1.00 42.54 H new ATOM 0 HB2 LYS A 12 -3.682 4.526 -16.818 1.00 24.42 H new ATOM 0 HB3 LYS A 12 -4.403 5.088 -18.312 1.00 24.42 H new ATOM 0 HG2 LYS A 12 -5.698 3.229 -17.986 1.00 52.00 H new ATOM 0 HG3 LYS A 12 -4.401 2.481 -18.897 1.00 52.00 H new ATOM 0 HD2 LYS A 12 -3.294 2.133 -16.523 1.00 63.33 H new ATOM 0 HD3 LYS A 12 -4.921 2.387 -15.922 1.00 63.33 H new ATOM 0 HE2 LYS A 12 -5.524 0.602 -17.834 1.00 53.11 H new ATOM 0 HE3 LYS A 12 -3.846 0.147 -17.615 1.00 53.11 H new ATOM 0 HZ1 LYS A 12 -5.295 -1.132 -16.178 1.00 32.10 H new ATOM 0 HZ2 LYS A 12 -4.266 -0.157 -15.243 1.00 32.10 H new ATOM 0 HZ3 LYS A 12 -5.892 0.284 -15.455 1.00 32.10 H new ATOM 199 N SER A 13 -1.781 6.521 -18.586 1.00 71.23 N ATOM 200 CA SER A 13 -1.486 7.815 -19.191 1.00 32.33 C ATOM 201 C SER A 13 -0.157 7.775 -19.939 1.00 31.33 C ATOM 202 O SER A 13 0.059 8.533 -20.885 1.00 61.55 O ATOM 203 CB SER A 13 -1.448 8.905 -18.119 1.00 14.44 C ATOM 204 OG SER A 13 -2.755 9.352 -17.799 1.00 22.33 O ATOM 0 H SER A 13 -1.647 6.487 -17.575 1.00 71.23 H new ATOM 0 HA SER A 13 -2.278 8.044 -19.905 1.00 32.33 H new ATOM 0 HB2 SER A 13 -0.962 8.521 -17.222 1.00 14.44 H new ATOM 0 HB3 SER A 13 -0.849 9.745 -18.471 1.00 14.44 H new ATOM 0 HG SER A 13 -2.703 10.047 -17.110 1.00 22.33 H new ATOM 210 N LEU A 14 0.731 6.886 -19.507 1.00 74.43 N ATOM 211 CA LEU A 14 2.040 6.745 -20.135 1.00 51.11 C ATOM 212 C LEU A 14 1.909 6.191 -21.550 1.00 54.23 C ATOM 213 O LEU A 14 2.547 6.683 -22.481 1.00 52.14 O ATOM 214 CB LEU A 14 2.933 5.829 -19.297 1.00 63.44 C ATOM 215 CG LEU A 14 4.390 5.717 -19.748 1.00 23.03 C ATOM 216 CD1 LEU A 14 5.038 7.092 -19.807 1.00 35.10 C ATOM 217 CD2 LEU A 14 5.168 4.799 -18.816 1.00 12.23 C ATOM 0 H LEU A 14 0.568 6.252 -18.725 1.00 74.43 H new ATOM 0 HA LEU A 14 2.496 7.733 -20.193 1.00 51.11 H new ATOM 0 HB2 LEU A 14 2.919 6.184 -18.267 1.00 63.44 H new ATOM 0 HB3 LEU A 14 2.496 4.830 -19.296 1.00 63.44 H new ATOM 0 HG LEU A 14 4.408 5.286 -20.749 1.00 23.03 H new ATOM 0 HD11 LEU A 14 6.074 6.992 -20.130 1.00 35.10 H new ATOM 0 HD12 LEU A 14 4.496 7.719 -20.515 1.00 35.10 H new ATOM 0 HD13 LEU A 14 5.008 7.551 -18.819 1.00 35.10 H new ATOM 0 HD21 LEU A 14 6.203 4.731 -19.152 1.00 12.23 H new ATOM 0 HD22 LEU A 14 5.141 5.201 -17.803 1.00 12.23 H new ATOM 0 HD23 LEU A 14 4.718 3.806 -18.824 1.00 12.23 H new ATOM 229 N ILE A 15 1.076 5.167 -21.704 1.00 40.23 N ATOM 230 CA ILE A 15 0.859 4.549 -23.006 1.00 53.35 C ATOM 231 C ILE A 15 0.167 5.514 -23.964 1.00 70.40 C ATOM 232 O ILE A 15 0.299 5.395 -25.182 1.00 13.23 O ATOM 233 CB ILE A 15 0.014 3.267 -22.887 1.00 55.32 C ATOM 234 CG1 ILE A 15 0.699 2.263 -21.959 1.00 20.05 C ATOM 235 CG2 ILE A 15 -0.217 2.655 -24.261 1.00 2.22 C ATOM 236 CD1 ILE A 15 -0.232 1.192 -21.434 1.00 42.12 C ATOM 0 H ILE A 15 0.541 4.748 -20.943 1.00 40.23 H new ATOM 0 HA ILE A 15 1.842 4.291 -23.401 1.00 53.35 H new ATOM 0 HB ILE A 15 -0.954 3.526 -22.459 1.00 55.32 H new ATOM 0 HG12 ILE A 15 1.521 1.788 -22.494 1.00 20.05 H new ATOM 0 HG13 ILE A 15 1.135 2.799 -21.116 1.00 20.05 H new ATOM 0 HG21 ILE A 15 -0.816 1.750 -24.160 1.00 2.22 H new ATOM 0 HG22 ILE A 15 -0.743 3.370 -24.894 1.00 2.22 H new ATOM 0 HG23 ILE A 15 0.742 2.407 -24.715 1.00 2.22 H new ATOM 0 HD11 ILE A 15 0.322 0.516 -20.783 1.00 42.12 H new ATOM 0 HD12 ILE A 15 -1.041 1.657 -20.870 1.00 42.12 H new ATOM 0 HD13 ILE A 15 -0.649 0.631 -22.270 1.00 42.12 H new ATOM 248 N GLU A 16 -0.569 6.469 -23.404 1.00 61.13 N ATOM 249 CA GLU A 16 -1.281 7.455 -24.209 1.00 65.44 C ATOM 250 C GLU A 16 -0.303 8.402 -24.899 1.00 21.10 C ATOM 251 O GLU A 16 -0.287 8.509 -26.125 1.00 34.21 O ATOM 252 CB GLU A 16 -2.252 8.253 -23.337 1.00 70.34 C ATOM 253 CG GLU A 16 -2.984 9.351 -24.090 1.00 73.32 C ATOM 254 CD GLU A 16 -3.991 8.805 -25.085 1.00 5.12 C ATOM 255 OE1 GLU A 16 -3.579 8.447 -26.208 1.00 40.54 O ATOM 256 OE2 GLU A 16 -5.189 8.736 -24.740 1.00 63.11 O ATOM 0 H GLU A 16 -0.688 6.581 -22.397 1.00 61.13 H new ATOM 0 HA GLU A 16 -1.846 6.922 -24.974 1.00 65.44 H new ATOM 0 HB2 GLU A 16 -2.984 7.571 -22.904 1.00 70.34 H new ATOM 0 HB3 GLU A 16 -1.701 8.697 -22.508 1.00 70.34 H new ATOM 0 HG2 GLU A 16 -3.497 9.996 -23.377 1.00 73.32 H new ATOM 0 HG3 GLU A 16 -2.259 9.971 -24.616 1.00 73.32 H new ATOM 263 N GLN A 17 0.510 9.087 -24.101 1.00 42.05 N ATOM 264 CA GLN A 17 1.490 10.026 -24.635 1.00 13.32 C ATOM 265 C GLN A 17 2.451 9.327 -25.590 1.00 21.53 C ATOM 266 O GLN A 17 2.841 9.886 -26.615 1.00 73.31 O ATOM 267 CB GLN A 17 2.271 10.682 -23.495 1.00 43.53 C ATOM 268 CG GLN A 17 2.818 9.690 -22.482 1.00 64.13 C ATOM 269 CD GLN A 17 3.723 10.342 -21.456 1.00 1.53 C ATOM 270 OE1 GLN A 17 3.496 10.230 -20.251 1.00 2.24 O ATOM 271 NE2 GLN A 17 4.756 11.030 -21.928 1.00 63.35 N ATOM 0 H GLN A 17 0.510 9.010 -23.084 1.00 42.05 H new ATOM 0 HA GLN A 17 0.954 10.796 -25.190 1.00 13.32 H new ATOM 0 HB2 GLN A 17 3.099 11.254 -23.915 1.00 43.53 H new ATOM 0 HB3 GLN A 17 1.622 11.391 -22.982 1.00 43.53 H new ATOM 0 HG2 GLN A 17 1.987 9.203 -21.971 1.00 64.13 H new ATOM 0 HG3 GLN A 17 3.371 8.910 -23.005 1.00 64.13 H new ATOM 0 HE21 GLN A 17 4.907 11.097 -22.935 1.00 63.35 H new ATOM 0 HE22 GLN A 17 5.399 11.491 -21.284 1.00 63.35 H new ATOM 280 N PHE A 18 2.831 8.100 -25.246 1.00 54.21 N ATOM 281 CA PHE A 18 3.748 7.324 -26.072 1.00 40.13 C ATOM 282 C PHE A 18 3.188 7.139 -27.480 1.00 22.23 C ATOM 283 O PHE A 18 3.731 7.666 -28.451 1.00 51.13 O ATOM 284 CB PHE A 18 4.014 5.960 -25.433 1.00 74.41 C ATOM 285 CG PHE A 18 5.343 5.871 -24.739 1.00 51.14 C ATOM 286 CD1 PHE A 18 6.386 5.153 -25.302 1.00 2.35 C ATOM 287 CD2 PHE A 18 5.549 6.505 -23.525 1.00 11.41 C ATOM 288 CE1 PHE A 18 7.611 5.070 -24.666 1.00 52.20 C ATOM 289 CE2 PHE A 18 6.771 6.426 -22.885 1.00 4.10 C ATOM 290 CZ PHE A 18 7.803 5.707 -23.456 1.00 22.34 C ATOM 0 H PHE A 18 2.518 7.622 -24.401 1.00 54.21 H new ATOM 0 HA PHE A 18 4.687 7.873 -26.143 1.00 40.13 H new ATOM 0 HB2 PHE A 18 3.223 5.744 -24.715 1.00 74.41 H new ATOM 0 HB3 PHE A 18 3.964 5.191 -26.204 1.00 74.41 H new ATOM 0 HD1 PHE A 18 6.240 4.653 -26.248 1.00 2.35 H new ATOM 0 HD2 PHE A 18 4.745 7.068 -23.073 1.00 11.41 H new ATOM 0 HE1 PHE A 18 8.416 4.508 -25.115 1.00 52.20 H new ATOM 0 HE2 PHE A 18 6.919 6.926 -21.939 1.00 4.10 H new ATOM 0 HZ PHE A 18 8.759 5.643 -22.957 1.00 22.34 H new ATOM 300 N THR A 19 2.098 6.384 -27.582 1.00 42.40 N ATOM 301 CA THR A 19 1.465 6.127 -28.869 1.00 40.12 C ATOM 302 C THR A 19 1.186 7.427 -29.615 1.00 1.25 C ATOM 303 O THR A 19 0.559 8.340 -29.078 1.00 25.33 O ATOM 304 CB THR A 19 0.145 5.352 -28.701 1.00 33.23 C ATOM 305 OG1 THR A 19 -0.789 6.133 -27.947 1.00 33.20 O ATOM 306 CG2 THR A 19 0.383 4.022 -28.001 1.00 3.44 C ATOM 0 H THR A 19 1.636 5.940 -26.788 1.00 42.40 H new ATOM 0 HA THR A 19 2.162 5.522 -29.448 1.00 40.12 H new ATOM 0 HB THR A 19 -0.263 5.155 -29.692 1.00 33.23 H new ATOM 0 HG1 THR A 19 -0.605 6.029 -26.990 1.00 33.20 H new ATOM 0 HG21 THR A 19 -0.564 3.493 -27.894 1.00 3.44 H new ATOM 0 HG22 THR A 19 1.071 3.418 -28.592 1.00 3.44 H new ATOM 0 HG23 THR A 19 0.812 4.201 -27.015 1.00 3.44 H new ATOM 314 N GLY A 20 1.655 7.505 -30.856 1.00 63.22 N ATOM 315 CA GLY A 20 1.445 8.698 -31.655 1.00 65.14 C ATOM 316 C GLY A 20 0.382 8.504 -32.718 1.00 43.13 C ATOM 317 O GLY A 20 0.547 8.938 -33.859 1.00 31.13 O ATOM 0 H GLY A 20 2.177 6.763 -31.323 1.00 63.22 H new ATOM 0 HA2 GLY A 20 1.156 9.522 -31.003 1.00 65.14 H new ATOM 0 HA3 GLY A 20 2.383 8.982 -32.131 1.00 65.14 H new ATOM 321 N LYS A 21 -0.712 7.849 -32.346 1.00 30.03 N ATOM 322 CA LYS A 21 -1.807 7.597 -33.275 1.00 13.43 C ATOM 323 C LYS A 21 -2.775 8.776 -33.306 1.00 74.44 C ATOM 324 O LYS A 21 -3.553 8.928 -34.249 1.00 21.50 O ATOM 325 CB LYS A 21 -2.554 6.321 -32.881 1.00 62.44 C ATOM 326 CG LYS A 21 -3.428 6.482 -31.650 1.00 54.31 C ATOM 327 CD LYS A 21 -4.862 6.819 -32.025 1.00 1.42 C ATOM 328 CE LYS A 21 -5.706 5.564 -32.184 1.00 12.31 C ATOM 329 NZ LYS A 21 -6.922 5.814 -33.007 1.00 0.33 N ATOM 0 H LYS A 21 -0.864 7.483 -31.406 1.00 30.03 H new ATOM 0 HA LYS A 21 -1.384 7.470 -34.271 1.00 13.43 H new ATOM 0 HB2 LYS A 21 -3.175 6.001 -33.718 1.00 62.44 H new ATOM 0 HB3 LYS A 21 -1.829 5.527 -32.700 1.00 62.44 H new ATOM 0 HG2 LYS A 21 -3.410 5.561 -31.067 1.00 54.31 H new ATOM 0 HG3 LYS A 21 -3.022 7.269 -31.015 1.00 54.31 H new ATOM 0 HD2 LYS A 21 -5.299 7.458 -31.258 1.00 1.42 H new ATOM 0 HD3 LYS A 21 -4.872 7.386 -32.956 1.00 1.42 H new ATOM 0 HE2 LYS A 21 -5.108 4.780 -32.649 1.00 12.31 H new ATOM 0 HE3 LYS A 21 -6.002 5.198 -31.201 1.00 12.31 H new ATOM 0 HZ1 LYS A 21 -7.471 4.935 -33.092 1.00 0.33 H new ATOM 0 HZ2 LYS A 21 -7.506 6.544 -32.551 1.00 0.33 H new ATOM 0 HZ3 LYS A 21 -6.640 6.139 -33.954 1.00 0.33 H new TER 343 LYS A 21