USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 204 hydrogens (0 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 GLY N :NH3+ 180:sc=-0.00436 (180deg=-0.00436) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot -83:sc= 1.25 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 THR OG1 : rot -121:sc= -1.24 USER MOD Single : A 23 SER OG : rot 37:sc= 0.485 USER MOD Single : A 24 GLN : amide:sc= -0.745 K(o=-0.75,f=-1.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 16.683 2.046 -8.868 1.00 0.00 N ATOM 2 CA GLY A 1 15.286 2.014 -9.487 1.00 0.00 C ATOM 3 C GLY A 1 14.709 3.267 -10.054 1.00 0.00 C ATOM 4 O GLY A 1 13.652 3.257 -10.653 1.00 0.00 O ATOM 0 H1 GLY A 1 16.932 1.097 -8.523 1.00 0.00 H new ATOM 0 H2 GLY A 1 17.374 2.346 -9.585 1.00 0.00 H new ATOM 0 H3 GLY A 1 16.695 2.717 -8.074 1.00 0.00 H new ATOM 0 HA2 GLY A 1 15.298 1.269 -10.283 1.00 0.00 H new ATOM 0 HA3 GLY A 1 14.598 1.653 -8.723 1.00 0.00 H new ATOM 10 N SER A 2 15.381 4.372 -9.883 1.00 0.00 N ATOM 11 CA SER A 2 14.859 5.659 -10.426 1.00 0.00 C ATOM 12 C SER A 2 13.542 6.011 -9.729 1.00 0.00 C ATOM 13 O SER A 2 12.997 5.228 -8.978 1.00 0.00 O ATOM 14 CB SER A 2 14.620 5.521 -11.930 1.00 0.00 C ATOM 15 OG SER A 2 15.846 5.192 -12.571 1.00 0.00 O ATOM 0 H SER A 2 16.271 4.440 -9.390 1.00 0.00 H new ATOM 0 HA SER A 2 15.587 6.450 -10.247 1.00 0.00 H new ATOM 0 HB2 SER A 2 13.876 4.748 -12.123 1.00 0.00 H new ATOM 0 HB3 SER A 2 14.223 6.452 -12.334 1.00 0.00 H new ATOM 0 HG SER A 2 15.697 5.101 -13.535 1.00 0.00 H new ATOM 21 N GLU A 3 13.032 7.188 -9.970 1.00 0.00 N ATOM 22 CA GLU A 3 11.752 7.594 -9.321 1.00 0.00 C ATOM 23 C GLU A 3 10.645 6.615 -9.712 1.00 0.00 C ATOM 24 O GLU A 3 9.648 6.486 -9.031 1.00 0.00 O ATOM 25 CB GLU A 3 11.373 9.004 -9.781 1.00 0.00 C ATOM 26 CG GLU A 3 10.769 9.784 -8.610 1.00 0.00 C ATOM 27 CD GLU A 3 11.890 10.438 -7.801 1.00 0.00 C ATOM 28 OE1 GLU A 3 12.651 11.194 -8.384 1.00 0.00 O ATOM 29 OE2 GLU A 3 11.968 10.174 -6.613 1.00 0.00 O ATOM 0 H GLU A 3 13.446 7.886 -10.588 1.00 0.00 H new ATOM 0 HA GLU A 3 11.876 7.585 -8.238 1.00 0.00 H new ATOM 0 HB2 GLU A 3 12.254 9.522 -10.160 1.00 0.00 H new ATOM 0 HB3 GLU A 3 10.658 8.949 -10.602 1.00 0.00 H new ATOM 0 HG2 GLU A 3 10.083 10.545 -8.981 1.00 0.00 H new ATOM 0 HG3 GLU A 3 10.189 9.115 -7.974 1.00 0.00 H new ATOM 36 N LYS A 4 10.809 5.924 -10.807 1.00 0.00 N ATOM 37 CA LYS A 4 9.763 4.955 -11.239 1.00 0.00 C ATOM 38 C LYS A 4 9.649 3.834 -10.204 1.00 0.00 C ATOM 39 O LYS A 4 8.598 3.601 -9.639 1.00 0.00 O ATOM 40 CB LYS A 4 10.146 4.363 -12.598 1.00 0.00 C ATOM 41 CG LYS A 4 10.007 5.439 -13.677 1.00 0.00 C ATOM 42 CD LYS A 4 11.395 5.945 -14.079 1.00 0.00 C ATOM 43 CE LYS A 4 11.290 6.747 -15.377 1.00 0.00 C ATOM 44 NZ LYS A 4 11.674 5.884 -16.530 1.00 0.00 N ATOM 0 H LYS A 4 11.621 5.989 -11.420 1.00 0.00 H new ATOM 0 HA LYS A 4 8.805 5.467 -11.325 1.00 0.00 H new ATOM 0 HB2 LYS A 4 11.170 3.991 -12.570 1.00 0.00 H new ATOM 0 HB3 LYS A 4 9.504 3.513 -12.831 1.00 0.00 H new ATOM 0 HG2 LYS A 4 9.491 5.032 -14.547 1.00 0.00 H new ATOM 0 HG3 LYS A 4 9.401 6.265 -13.305 1.00 0.00 H new ATOM 0 HD2 LYS A 4 11.810 6.568 -13.287 1.00 0.00 H new ATOM 0 HD3 LYS A 4 12.076 5.104 -14.213 1.00 0.00 H new ATOM 0 HE2 LYS A 4 10.272 7.115 -15.508 1.00 0.00 H new ATOM 0 HE3 LYS A 4 11.941 7.620 -15.331 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 11.602 6.431 -17.412 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 12.652 5.554 -16.406 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 11.036 5.064 -16.578 1.00 0.00 H new ATOM 58 N MET A 5 10.723 3.136 -9.948 1.00 0.00 N ATOM 59 CA MET A 5 10.673 2.035 -8.946 1.00 0.00 C ATOM 60 C MET A 5 10.385 2.617 -7.562 1.00 0.00 C ATOM 61 O MET A 5 9.928 1.931 -6.671 1.00 0.00 O ATOM 62 CB MET A 5 12.016 1.303 -8.921 1.00 0.00 C ATOM 63 CG MET A 5 11.791 -0.163 -8.547 1.00 0.00 C ATOM 64 SD MET A 5 12.095 -1.209 -9.992 1.00 0.00 S ATOM 65 CE MET A 5 13.031 -2.504 -9.144 1.00 0.00 C ATOM 0 H MET A 5 11.631 3.281 -10.389 1.00 0.00 H new ATOM 0 HA MET A 5 9.883 1.335 -9.218 1.00 0.00 H new ATOM 0 HB2 MET A 5 12.497 1.371 -9.897 1.00 0.00 H new ATOM 0 HB3 MET A 5 12.686 1.774 -8.202 1.00 0.00 H new ATOM 0 HG2 MET A 5 12.457 -0.448 -7.732 1.00 0.00 H new ATOM 0 HG3 MET A 5 10.771 -0.306 -8.190 1.00 0.00 H new ATOM 0 HE1 MET A 5 13.326 -3.269 -9.862 1.00 0.00 H new ATOM 0 HE2 MET A 5 13.922 -2.071 -8.690 1.00 0.00 H new ATOM 0 HE3 MET A 5 12.410 -2.953 -8.369 1.00 0.00 H new ATOM 75 N SER A 6 10.650 3.882 -7.376 1.00 0.00 N ATOM 76 CA SER A 6 10.389 4.509 -6.051 1.00 0.00 C ATOM 77 C SER A 6 8.883 4.700 -5.867 1.00 0.00 C ATOM 78 O SER A 6 8.354 4.543 -4.784 1.00 0.00 O ATOM 79 CB SER A 6 11.087 5.869 -5.988 1.00 0.00 C ATOM 80 OG SER A 6 11.217 6.270 -4.631 1.00 0.00 O ATOM 0 H SER A 6 11.035 4.507 -8.084 1.00 0.00 H new ATOM 0 HA SER A 6 10.773 3.865 -5.260 1.00 0.00 H new ATOM 0 HB2 SER A 6 12.069 5.808 -6.456 1.00 0.00 H new ATOM 0 HB3 SER A 6 10.514 6.610 -6.545 1.00 0.00 H new ATOM 0 HG SER A 6 11.665 7.140 -4.589 1.00 0.00 H new ATOM 86 N THR A 7 8.186 5.030 -6.920 1.00 0.00 N ATOM 87 CA THR A 7 6.714 5.223 -6.806 1.00 0.00 C ATOM 88 C THR A 7 6.034 3.857 -6.838 1.00 0.00 C ATOM 89 O THR A 7 4.901 3.703 -6.426 1.00 0.00 O ATOM 90 CB THR A 7 6.213 6.079 -7.972 1.00 0.00 C ATOM 91 OG1 THR A 7 7.059 5.888 -9.098 1.00 0.00 O ATOM 92 CG2 THR A 7 6.227 7.553 -7.565 1.00 0.00 C ATOM 0 H THR A 7 8.572 5.174 -7.853 1.00 0.00 H new ATOM 0 HA THR A 7 6.479 5.730 -5.870 1.00 0.00 H new ATOM 0 HB THR A 7 5.196 5.784 -8.229 1.00 0.00 H new ATOM 0 HG1 THR A 7 7.847 6.465 -9.017 1.00 0.00 H new ATOM 0 HG21 THR A 7 5.870 8.163 -8.395 1.00 0.00 H new ATOM 0 HG22 THR A 7 5.577 7.698 -6.702 1.00 0.00 H new ATOM 0 HG23 THR A 7 7.244 7.850 -7.307 1.00 0.00 H new ATOM 100 N ALA A 8 6.726 2.858 -7.313 1.00 0.00 N ATOM 101 CA ALA A 8 6.130 1.498 -7.360 1.00 0.00 C ATOM 102 C ALA A 8 6.294 0.850 -5.988 1.00 0.00 C ATOM 103 O ALA A 8 5.477 0.059 -5.559 1.00 0.00 O ATOM 104 CB ALA A 8 6.855 0.658 -8.415 1.00 0.00 C ATOM 0 H ALA A 8 7.679 2.927 -7.670 1.00 0.00 H new ATOM 0 HA ALA A 8 5.073 1.560 -7.620 1.00 0.00 H new ATOM 0 HB1 ALA A 8 6.418 -0.340 -8.449 1.00 0.00 H new ATOM 0 HB2 ALA A 8 6.753 1.133 -9.391 1.00 0.00 H new ATOM 0 HB3 ALA A 8 7.911 0.582 -8.157 1.00 0.00 H new ATOM 110 N ILE A 9 7.342 1.194 -5.291 1.00 0.00 N ATOM 111 CA ILE A 9 7.558 0.614 -3.940 1.00 0.00 C ATOM 112 C ILE A 9 6.594 1.279 -2.960 1.00 0.00 C ATOM 113 O ILE A 9 6.023 0.637 -2.101 1.00 0.00 O ATOM 114 CB ILE A 9 9.000 0.864 -3.496 1.00 0.00 C ATOM 115 CG1 ILE A 9 9.314 2.359 -3.590 1.00 0.00 C ATOM 116 CG2 ILE A 9 9.956 0.087 -4.403 1.00 0.00 C ATOM 117 CD1 ILE A 9 10.686 2.633 -2.972 1.00 0.00 C ATOM 0 H ILE A 9 8.057 1.852 -5.601 1.00 0.00 H new ATOM 0 HA ILE A 9 7.377 -0.461 -3.965 1.00 0.00 H new ATOM 0 HB ILE A 9 9.123 0.531 -2.465 1.00 0.00 H new ATOM 0 HG12 ILE A 9 9.302 2.679 -4.632 1.00 0.00 H new ATOM 0 HG13 ILE A 9 8.548 2.935 -3.071 1.00 0.00 H new ATOM 0 HG21 ILE A 9 10.984 0.265 -4.086 1.00 0.00 H new ATOM 0 HG22 ILE A 9 9.736 -0.978 -4.336 1.00 0.00 H new ATOM 0 HG23 ILE A 9 9.831 0.420 -5.433 1.00 0.00 H new ATOM 0 HD11 ILE A 9 10.909 3.698 -3.039 1.00 0.00 H new ATOM 0 HD12 ILE A 9 10.681 2.329 -1.925 1.00 0.00 H new ATOM 0 HD13 ILE A 9 11.447 2.068 -3.510 1.00 0.00 H new ATOM 129 N SER A 10 6.397 2.563 -3.091 1.00 0.00 N ATOM 130 CA SER A 10 5.458 3.266 -2.176 1.00 0.00 C ATOM 131 C SER A 10 4.038 2.786 -2.469 1.00 0.00 C ATOM 132 O SER A 10 3.229 2.631 -1.577 1.00 0.00 O ATOM 133 CB SER A 10 5.550 4.775 -2.404 1.00 0.00 C ATOM 134 OG SER A 10 4.251 5.344 -2.306 1.00 0.00 O ATOM 0 H SER A 10 6.846 3.153 -3.791 1.00 0.00 H new ATOM 0 HA SER A 10 5.716 3.049 -1.140 1.00 0.00 H new ATOM 0 HB2 SER A 10 6.214 5.226 -1.667 1.00 0.00 H new ATOM 0 HB3 SER A 10 5.977 4.981 -3.386 1.00 0.00 H new ATOM 0 HG SER A 10 4.306 6.312 -2.450 1.00 0.00 H new ATOM 140 N VAL A 11 3.733 2.540 -3.715 1.00 0.00 N ATOM 141 CA VAL A 11 2.370 2.056 -4.065 1.00 0.00 C ATOM 142 C VAL A 11 2.123 0.733 -3.340 1.00 0.00 C ATOM 143 O VAL A 11 1.083 0.522 -2.747 1.00 0.00 O ATOM 144 CB VAL A 11 2.278 1.844 -5.581 1.00 0.00 C ATOM 145 CG1 VAL A 11 1.068 0.966 -5.911 1.00 0.00 C ATOM 146 CG2 VAL A 11 2.122 3.198 -6.274 1.00 0.00 C ATOM 0 H VAL A 11 4.370 2.654 -4.504 1.00 0.00 H new ATOM 0 HA VAL A 11 1.621 2.788 -3.764 1.00 0.00 H new ATOM 0 HB VAL A 11 3.186 1.353 -5.930 1.00 0.00 H new ATOM 0 HG11 VAL A 11 1.008 0.819 -6.989 1.00 0.00 H new ATOM 0 HG12 VAL A 11 1.175 -0.001 -5.419 1.00 0.00 H new ATOM 0 HG13 VAL A 11 0.158 1.453 -5.560 1.00 0.00 H new ATOM 0 HG21 VAL A 11 2.056 3.050 -7.352 1.00 0.00 H new ATOM 0 HG22 VAL A 11 1.214 3.686 -5.919 1.00 0.00 H new ATOM 0 HG23 VAL A 11 2.984 3.825 -6.046 1.00 0.00 H new ATOM 156 N LEU A 12 3.075 -0.159 -3.377 1.00 0.00 N ATOM 157 CA LEU A 12 2.898 -1.461 -2.682 1.00 0.00 C ATOM 158 C LEU A 12 2.458 -1.204 -1.241 1.00 0.00 C ATOM 159 O LEU A 12 1.435 -1.688 -0.799 1.00 0.00 O ATOM 160 CB LEU A 12 4.223 -2.228 -2.688 1.00 0.00 C ATOM 161 CG LEU A 12 4.409 -2.916 -4.041 1.00 0.00 C ATOM 162 CD1 LEU A 12 5.898 -3.159 -4.290 1.00 0.00 C ATOM 163 CD2 LEU A 12 3.669 -4.254 -4.038 1.00 0.00 C ATOM 0 H LEU A 12 3.966 -0.041 -3.859 1.00 0.00 H new ATOM 0 HA LEU A 12 2.140 -2.052 -3.195 1.00 0.00 H new ATOM 0 HB2 LEU A 12 5.051 -1.545 -2.498 1.00 0.00 H new ATOM 0 HB3 LEU A 12 4.230 -2.968 -1.888 1.00 0.00 H new ATOM 0 HG LEU A 12 4.008 -2.280 -4.830 1.00 0.00 H new ATOM 0 HD11 LEU A 12 6.030 -3.649 -5.254 1.00 0.00 H new ATOM 0 HD12 LEU A 12 6.427 -2.206 -4.292 1.00 0.00 H new ATOM 0 HD13 LEU A 12 6.300 -3.795 -3.501 1.00 0.00 H new ATOM 0 HD21 LEU A 12 3.801 -4.745 -5.002 1.00 0.00 H new ATOM 0 HD22 LEU A 12 4.070 -4.890 -3.249 1.00 0.00 H new ATOM 0 HD23 LEU A 12 2.607 -4.082 -3.861 1.00 0.00 H new ATOM 175 N LEU A 13 3.215 -0.436 -0.505 1.00 0.00 N ATOM 176 CA LEU A 13 2.827 -0.144 0.902 1.00 0.00 C ATOM 177 C LEU A 13 1.434 0.486 0.912 1.00 0.00 C ATOM 178 O LEU A 13 0.662 0.299 1.831 1.00 0.00 O ATOM 179 CB LEU A 13 3.837 0.823 1.521 1.00 0.00 C ATOM 180 CG LEU A 13 5.096 0.055 1.926 1.00 0.00 C ATOM 181 CD1 LEU A 13 4.710 -1.116 2.830 1.00 0.00 C ATOM 182 CD2 LEU A 13 5.791 -0.481 0.671 1.00 0.00 C ATOM 0 H LEU A 13 4.083 0.000 -0.817 1.00 0.00 H new ATOM 0 HA LEU A 13 2.816 -1.066 1.483 1.00 0.00 H new ATOM 0 HB2 LEU A 13 4.090 1.607 0.807 1.00 0.00 H new ATOM 0 HB3 LEU A 13 3.401 1.313 2.392 1.00 0.00 H new ATOM 0 HG LEU A 13 5.772 0.722 2.462 1.00 0.00 H new ATOM 0 HD11 LEU A 13 5.607 -1.664 3.119 1.00 0.00 H new ATOM 0 HD12 LEU A 13 4.212 -0.738 3.723 1.00 0.00 H new ATOM 0 HD13 LEU A 13 4.035 -1.783 2.293 1.00 0.00 H new ATOM 0 HD21 LEU A 13 6.689 -1.029 0.958 1.00 0.00 H new ATOM 0 HD22 LEU A 13 5.114 -1.148 0.137 1.00 0.00 H new ATOM 0 HD23 LEU A 13 6.066 0.352 0.023 1.00 0.00 H new ATOM 194 N ALA A 14 1.103 1.225 -0.112 1.00 0.00 N ATOM 195 CA ALA A 14 -0.243 1.858 -0.168 1.00 0.00 C ATOM 196 C ALA A 14 -1.307 0.774 0.002 1.00 0.00 C ATOM 197 O ALA A 14 -2.127 0.829 0.896 1.00 0.00 O ATOM 198 CB ALA A 14 -0.424 2.552 -1.520 1.00 0.00 C ATOM 0 H ALA A 14 1.707 1.417 -0.911 1.00 0.00 H new ATOM 0 HA ALA A 14 -0.340 2.596 0.628 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.410 3.016 -1.562 1.00 0.00 H new ATOM 0 HB2 ALA A 14 0.343 3.317 -1.642 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -0.334 1.818 -2.321 1.00 0.00 H new ATOM 204 N GLN A 15 -1.294 -0.218 -0.847 1.00 0.00 N ATOM 205 CA GLN A 15 -2.298 -1.310 -0.726 1.00 0.00 C ATOM 206 C GLN A 15 -2.156 -1.964 0.649 1.00 0.00 C ATOM 207 O GLN A 15 -3.117 -2.428 1.229 1.00 0.00 O ATOM 208 CB GLN A 15 -2.054 -2.353 -1.819 1.00 0.00 C ATOM 209 CG GLN A 15 -2.915 -2.023 -3.039 1.00 0.00 C ATOM 210 CD GLN A 15 -4.091 -3.001 -3.117 1.00 0.00 C ATOM 211 OE1 GLN A 15 -3.988 -4.044 -3.733 1.00 0.00 O ATOM 212 NE2 GLN A 15 -5.210 -2.706 -2.516 1.00 0.00 N ATOM 0 H GLN A 15 -0.633 -0.318 -1.617 1.00 0.00 H new ATOM 0 HA GLN A 15 -3.303 -0.903 -0.838 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -1.000 -2.365 -2.097 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -2.297 -3.349 -1.448 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -3.284 -1.000 -2.970 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -2.316 -2.086 -3.947 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -5.296 -1.831 -1.999 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -5.999 -3.350 -2.563 1.00 0.00 H new ATOM 221 N ALA A 16 -0.962 -1.997 1.179 1.00 0.00 N ATOM 222 CA ALA A 16 -0.758 -2.611 2.520 1.00 0.00 C ATOM 223 C ALA A 16 -1.614 -1.864 3.543 1.00 0.00 C ATOM 224 O ALA A 16 -2.164 -2.448 4.455 1.00 0.00 O ATOM 225 CB ALA A 16 0.718 -2.507 2.913 1.00 0.00 C ATOM 0 H ALA A 16 -0.120 -1.625 0.740 1.00 0.00 H new ATOM 0 HA ALA A 16 -1.048 -3.661 2.493 1.00 0.00 H new ATOM 0 HB1 ALA A 16 0.866 -2.957 3.895 1.00 0.00 H new ATOM 0 HB2 ALA A 16 1.328 -3.032 2.178 1.00 0.00 H new ATOM 0 HB3 ALA A 16 1.013 -1.458 2.947 1.00 0.00 H new ATOM 231 N VAL A 17 -1.740 -0.573 3.390 1.00 0.00 N ATOM 232 CA VAL A 17 -2.569 0.213 4.343 1.00 0.00 C ATOM 233 C VAL A 17 -4.044 0.023 3.988 1.00 0.00 C ATOM 234 O VAL A 17 -4.905 0.020 4.845 1.00 0.00 O ATOM 235 CB VAL A 17 -2.201 1.694 4.243 1.00 0.00 C ATOM 236 CG1 VAL A 17 -3.030 2.496 5.249 1.00 0.00 C ATOM 237 CG2 VAL A 17 -0.714 1.871 4.554 1.00 0.00 C ATOM 0 H VAL A 17 -1.303 -0.030 2.645 1.00 0.00 H new ATOM 0 HA VAL A 17 -2.388 -0.130 5.362 1.00 0.00 H new ATOM 0 HB VAL A 17 -2.408 2.052 3.234 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -2.767 3.551 5.177 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -4.090 2.370 5.029 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -2.824 2.138 6.258 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -0.451 2.926 4.483 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -0.508 1.513 5.563 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -0.122 1.300 3.838 1.00 0.00 H new ATOM 247 N PHE A 18 -4.339 -0.146 2.727 1.00 0.00 N ATOM 248 CA PHE A 18 -5.755 -0.348 2.310 1.00 0.00 C ATOM 249 C PHE A 18 -6.316 -1.573 3.034 1.00 0.00 C ATOM 250 O PHE A 18 -7.273 -1.482 3.776 1.00 0.00 O ATOM 251 CB PHE A 18 -5.813 -0.573 0.797 1.00 0.00 C ATOM 252 CG PHE A 18 -7.239 -0.846 0.379 1.00 0.00 C ATOM 253 CD1 PHE A 18 -7.748 -2.149 0.436 1.00 0.00 C ATOM 254 CD2 PHE A 18 -8.051 0.205 -0.071 1.00 0.00 C ATOM 255 CE1 PHE A 18 -9.069 -2.402 0.045 1.00 0.00 C ATOM 256 CE2 PHE A 18 -9.371 -0.050 -0.462 1.00 0.00 C ATOM 257 CZ PHE A 18 -9.880 -1.353 -0.405 1.00 0.00 C ATOM 0 H PHE A 18 -3.659 -0.153 1.967 1.00 0.00 H new ATOM 0 HA PHE A 18 -6.346 0.532 2.565 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -5.432 0.304 0.274 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -5.175 -1.412 0.519 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -7.122 -2.959 0.781 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -7.659 1.210 -0.116 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -9.462 -3.407 0.091 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -9.997 0.759 -0.808 1.00 0.00 H new ATOM 0 HZ PHE A 18 -10.898 -1.549 -0.708 1.00 0.00 H new ATOM 267 N LEU A 19 -5.720 -2.718 2.833 1.00 0.00 N ATOM 268 CA LEU A 19 -6.217 -3.941 3.522 1.00 0.00 C ATOM 269 C LEU A 19 -6.304 -3.661 5.024 1.00 0.00 C ATOM 270 O LEU A 19 -7.027 -4.313 5.749 1.00 0.00 O ATOM 271 CB LEU A 19 -5.248 -5.101 3.274 1.00 0.00 C ATOM 272 CG LEU A 19 -5.092 -5.324 1.767 1.00 0.00 C ATOM 273 CD1 LEU A 19 -3.610 -5.475 1.421 1.00 0.00 C ATOM 274 CD2 LEU A 19 -5.841 -6.594 1.359 1.00 0.00 C ATOM 0 H LEU A 19 -4.914 -2.858 2.224 1.00 0.00 H new ATOM 0 HA LEU A 19 -7.201 -4.208 3.136 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -4.279 -4.881 3.722 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -5.621 -6.008 3.750 1.00 0.00 H new ATOM 0 HG LEU A 19 -5.504 -4.469 1.231 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -3.501 -5.634 0.348 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -3.075 -4.571 1.710 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -3.196 -6.329 1.958 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -5.730 -6.753 0.286 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -5.429 -7.448 1.897 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -6.898 -6.487 1.603 1.00 0.00 H new ATOM 286 N LEU A 20 -5.571 -2.686 5.492 1.00 0.00 N ATOM 287 CA LEU A 20 -5.609 -2.352 6.944 1.00 0.00 C ATOM 288 C LEU A 20 -6.993 -1.810 7.301 1.00 0.00 C ATOM 289 O LEU A 20 -7.656 -2.308 8.188 1.00 0.00 O ATOM 290 CB LEU A 20 -4.552 -1.289 7.251 1.00 0.00 C ATOM 291 CG LEU A 20 -4.150 -1.374 8.724 1.00 0.00 C ATOM 292 CD1 LEU A 20 -2.922 -0.496 8.971 1.00 0.00 C ATOM 293 CD2 LEU A 20 -5.308 -0.883 9.596 1.00 0.00 C ATOM 0 H LEU A 20 -4.947 -2.106 4.930 1.00 0.00 H new ATOM 0 HA LEU A 20 -5.404 -3.248 7.530 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -3.678 -1.437 6.616 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -4.944 -0.297 7.028 1.00 0.00 H new ATOM 0 HG LEU A 20 -3.914 -2.408 8.976 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -2.636 -0.557 10.021 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -2.096 -0.842 8.349 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -3.157 0.538 8.719 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -5.023 -0.943 10.646 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -5.542 0.151 9.342 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -6.185 -1.507 9.422 1.00 0.00 H new ATOM 305 N LEU A 21 -7.437 -0.794 6.612 1.00 0.00 N ATOM 306 CA LEU A 21 -8.779 -0.225 6.910 1.00 0.00 C ATOM 307 C LEU A 21 -9.848 -1.275 6.600 1.00 0.00 C ATOM 308 O LEU A 21 -10.928 -1.262 7.158 1.00 0.00 O ATOM 309 CB LEU A 21 -9.008 1.027 6.054 1.00 0.00 C ATOM 310 CG LEU A 21 -9.379 0.623 4.624 1.00 0.00 C ATOM 311 CD1 LEU A 21 -10.902 0.576 4.488 1.00 0.00 C ATOM 312 CD2 LEU A 21 -8.812 1.649 3.641 1.00 0.00 C ATOM 0 H LEU A 21 -6.928 -0.335 5.857 1.00 0.00 H new ATOM 0 HA LEU A 21 -8.838 0.051 7.963 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -9.803 1.633 6.487 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -8.108 1.641 6.045 1.00 0.00 H new ATOM 0 HG LEU A 21 -8.963 -0.360 4.404 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -11.168 0.289 3.471 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -11.308 -0.154 5.189 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -11.317 1.560 4.707 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -9.076 1.362 2.623 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -9.229 2.632 3.860 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -7.727 1.685 3.738 1.00 0.00 H new ATOM 324 N THR A 22 -9.553 -2.187 5.714 1.00 0.00 N ATOM 325 CA THR A 22 -10.545 -3.240 5.366 1.00 0.00 C ATOM 326 C THR A 22 -10.833 -4.094 6.603 1.00 0.00 C ATOM 327 O THR A 22 -11.971 -4.330 6.956 1.00 0.00 O ATOM 328 CB THR A 22 -9.981 -4.127 4.254 1.00 0.00 C ATOM 329 OG1 THR A 22 -9.205 -3.333 3.367 1.00 0.00 O ATOM 330 CG2 THR A 22 -11.131 -4.780 3.486 1.00 0.00 C ATOM 0 H THR A 22 -8.665 -2.247 5.216 1.00 0.00 H new ATOM 0 HA THR A 22 -11.467 -2.772 5.023 1.00 0.00 H new ATOM 0 HB THR A 22 -9.354 -4.904 4.691 1.00 0.00 H new ATOM 0 HG1 THR A 22 -9.573 -3.400 2.461 1.00 0.00 H new ATOM 0 HG21 THR A 22 -10.728 -5.411 2.694 1.00 0.00 H new ATOM 0 HG22 THR A 22 -11.725 -5.388 4.168 1.00 0.00 H new ATOM 0 HG23 THR A 22 -11.761 -4.006 3.047 1.00 0.00 H new ATOM 338 N SER A 23 -9.808 -4.554 7.269 1.00 0.00 N ATOM 339 CA SER A 23 -10.027 -5.387 8.484 1.00 0.00 C ATOM 340 C SER A 23 -10.629 -4.516 9.588 1.00 0.00 C ATOM 341 O SER A 23 -11.600 -4.882 10.221 1.00 0.00 O ATOM 342 CB SER A 23 -8.691 -5.963 8.958 1.00 0.00 C ATOM 343 OG SER A 23 -7.643 -5.071 8.602 1.00 0.00 O ATOM 0 H SER A 23 -8.832 -4.389 7.024 1.00 0.00 H new ATOM 0 HA SER A 23 -10.708 -6.205 8.249 1.00 0.00 H new ATOM 0 HB2 SER A 23 -8.708 -6.110 10.038 1.00 0.00 H new ATOM 0 HB3 SER A 23 -8.522 -6.940 8.506 1.00 0.00 H new ATOM 0 HG SER A 23 -7.955 -4.147 8.693 1.00 0.00 H new ATOM 349 N GLN A 24 -10.062 -3.364 9.822 1.00 0.00 N ATOM 350 CA GLN A 24 -10.607 -2.470 10.882 1.00 0.00 C ATOM 351 C GLN A 24 -11.941 -1.881 10.414 1.00 0.00 C ATOM 352 O GLN A 24 -12.618 -1.192 11.151 1.00 0.00 O ATOM 353 CB GLN A 24 -9.615 -1.337 11.153 1.00 0.00 C ATOM 354 CG GLN A 24 -8.342 -1.906 11.782 1.00 0.00 C ATOM 355 CD GLN A 24 -8.711 -2.782 12.980 1.00 0.00 C ATOM 356 OE1 GLN A 24 -8.958 -3.963 12.831 1.00 0.00 O ATOM 357 NE2 GLN A 24 -8.758 -2.253 14.171 1.00 0.00 N ATOM 0 H GLN A 24 -9.247 -3.004 9.326 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.763 -3.042 11.797 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -9.374 -0.822 10.223 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.063 -0.600 11.819 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -7.791 -2.492 11.046 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -7.687 -1.095 12.100 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -8.551 -1.262 14.298 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -9.002 -2.830 14.976 1.00 0.00 H new ATOM 366 N ARG A 25 -12.324 -2.146 9.194 1.00 0.00 N ATOM 367 CA ARG A 25 -13.613 -1.600 8.681 1.00 0.00 C ATOM 368 C ARG A 25 -14.293 -2.645 7.795 1.00 0.00 C ATOM 369 O ARG A 25 -15.267 -3.230 8.242 1.00 0.00 O ATOM 370 CB ARG A 25 -13.341 -0.336 7.862 1.00 0.00 C ATOM 371 CG ARG A 25 -14.572 0.571 7.899 1.00 0.00 C ATOM 372 CD ARG A 25 -14.146 1.999 8.248 1.00 0.00 C ATOM 373 NE ARG A 25 -15.342 2.888 8.251 1.00 0.00 N ATOM 374 CZ ARG A 25 -15.540 3.721 7.266 1.00 0.00 C ATOM 375 NH1 ARG A 25 -15.476 3.299 6.033 1.00 0.00 N ATOM 376 NH2 ARG A 25 -15.804 4.975 7.514 1.00 0.00 N ATOM 377 OXT ARG A 25 -13.829 -2.842 6.683 1.00 0.00 O ATOM 0 H ARG A 25 -11.800 -2.717 8.531 1.00 0.00 H new ATOM 0 HA ARG A 25 -14.264 -1.356 9.520 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -12.476 0.191 8.264 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -13.103 -0.602 6.832 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -15.076 0.557 6.933 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -15.286 0.203 8.636 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -13.664 2.017 9.225 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -13.414 2.359 7.525 1.00 0.00 H new ATOM 0 HE ARG A 25 -16.007 2.845 9.024 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -15.271 2.319 5.839 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -15.631 3.949 5.263 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -15.856 5.304 8.478 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -15.959 5.626 6.744 1.00 0.00 H new TER 391 ARG A 25