USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 225 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 MET CE :methyl -138:sc= 0 (180deg=-1.04) USER MOD Single : A 1 MET N :NH3+ -106:sc= -1.17 (180deg=-1.72) USER MOD Single : A 3 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 SER OG : rot 109:sc= 1.22 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot 74:sc= 1.23 USER MOD Single : A 21 ASN : amide:sc= 0.923 K(o=0.92,f=0) USER MOD Single : A 22 LYS NZ :NH3+ -124:sc= 1.04 (180deg=-0.601) USER MOD Single : A 24 THR OG1 : rot -17:sc= 0.873 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -11.381 5.052 5.462 1.00 0.00 N ATOM 2 CA MET A 1 -11.795 3.637 5.254 1.00 0.00 C ATOM 3 C MET A 1 -12.958 3.484 4.254 1.00 0.00 C ATOM 4 O MET A 1 -13.007 2.461 3.560 1.00 0.00 O ATOM 5 CB MET A 1 -12.215 2.997 6.612 1.00 0.00 C ATOM 6 CG MET A 1 -11.017 2.869 7.593 1.00 0.00 C ATOM 7 SD MET A 1 -11.521 1.970 9.097 1.00 0.00 S ATOM 8 CE MET A 1 -11.448 0.199 8.673 1.00 0.00 C ATOM 0 H1 MET A 1 -10.477 5.224 4.978 1.00 0.00 H new ATOM 0 H2 MET A 1 -12.108 5.687 5.074 1.00 0.00 H new ATOM 0 H3 MET A 1 -11.269 5.235 6.480 1.00 0.00 H new ATOM 0 HA MET A 1 -10.929 3.126 4.834 1.00 0.00 H new ATOM 0 HB2 MET A 1 -12.996 3.603 7.071 1.00 0.00 H new ATOM 0 HB3 MET A 1 -12.642 2.010 6.431 1.00 0.00 H new ATOM 0 HG2 MET A 1 -10.195 2.344 7.106 1.00 0.00 H new ATOM 0 HG3 MET A 1 -10.650 3.860 7.860 1.00 0.00 H new ATOM 0 HE1 MET A 1 -12.317 -0.311 9.088 1.00 0.00 H new ATOM 0 HE2 MET A 1 -11.444 0.084 7.589 1.00 0.00 H new ATOM 0 HE3 MET A 1 -10.539 -0.237 9.088 1.00 0.00 H new ATOM 19 N ALA A 2 -13.797 4.506 3.901 1.00 0.00 N ATOM 20 CA ALA A 2 -15.114 4.271 3.270 1.00 0.00 C ATOM 21 C ALA A 2 -14.948 3.341 2.075 1.00 0.00 C ATOM 22 O ALA A 2 -14.016 3.666 1.328 1.00 0.00 O ATOM 23 CB ALA A 2 -15.806 5.592 2.835 1.00 0.00 C ATOM 0 H ALA A 2 -13.576 5.491 4.046 1.00 0.00 H new ATOM 0 HA ALA A 2 -15.760 3.806 4.014 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -16.769 5.365 2.378 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -15.960 6.227 3.708 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -15.176 6.113 2.114 1.00 0.00 H new ATOM 29 N GLN A 3 -15.698 2.184 2.032 1.00 0.00 N ATOM 30 CA GLN A 3 -15.619 0.900 1.219 1.00 0.00 C ATOM 31 C GLN A 3 -14.634 0.833 0.028 1.00 0.00 C ATOM 32 O GLN A 3 -14.724 0.006 -0.880 1.00 0.00 O ATOM 33 CB GLN A 3 -17.045 0.515 0.707 1.00 0.00 C ATOM 34 CG GLN A 3 -18.092 0.317 1.840 1.00 0.00 C ATOM 35 CD GLN A 3 -19.388 -0.264 1.256 1.00 0.00 C ATOM 36 OE1 GLN A 3 -19.564 -1.484 1.218 1.00 0.00 O ATOM 37 NE2 GLN A 3 -20.358 0.555 0.760 1.00 0.00 N ATOM 0 H GLN A 3 -16.496 2.117 2.663 1.00 0.00 H new ATOM 0 HA GLN A 3 -15.202 0.194 1.937 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -17.399 1.293 0.031 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -16.975 -0.405 0.126 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -17.694 -0.353 2.602 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -18.297 1.270 2.328 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -20.232 1.567 0.782 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -21.210 0.156 0.367 1.00 0.00 H new ATOM 46 N ASP A 4 -13.555 1.645 0.023 1.00 0.00 N ATOM 47 CA ASP A 4 -12.682 2.003 -1.121 1.00 0.00 C ATOM 48 C ASP A 4 -11.359 2.570 -0.609 1.00 0.00 C ATOM 49 O ASP A 4 -10.280 2.255 -1.129 1.00 0.00 O ATOM 50 CB ASP A 4 -13.351 3.018 -2.088 1.00 0.00 C ATOM 51 CG ASP A 4 -14.655 2.450 -2.663 1.00 0.00 C ATOM 52 OD1 ASP A 4 -15.747 2.725 -2.173 1.00 0.00 O ATOM 53 OD2 ASP A 4 -14.637 1.620 -3.718 1.00 0.00 O ATOM 0 H ASP A 4 -13.247 2.102 0.881 1.00 0.00 H new ATOM 0 HA ASP A 4 -12.503 1.088 -1.686 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -13.557 3.948 -1.559 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -12.665 3.258 -2.900 1.00 0.00 H new ATOM 59 N ILE A 5 -11.395 3.414 0.451 1.00 0.00 N ATOM 60 CA ILE A 5 -10.171 3.682 1.205 1.00 0.00 C ATOM 61 C ILE A 5 -9.824 2.296 1.786 1.00 0.00 C ATOM 62 O ILE A 5 -8.678 1.846 1.717 1.00 0.00 O ATOM 63 CB ILE A 5 -10.361 4.798 2.274 1.00 0.00 C ATOM 64 CG1 ILE A 5 -11.184 6.009 1.725 1.00 0.00 C ATOM 65 CG2 ILE A 5 -8.983 5.198 2.874 1.00 0.00 C ATOM 66 CD1 ILE A 5 -11.193 7.254 2.652 1.00 0.00 C ATOM 0 H ILE A 5 -12.228 3.898 0.785 1.00 0.00 H new ATOM 0 HA ILE A 5 -9.359 4.086 0.600 1.00 0.00 H new ATOM 0 HB ILE A 5 -10.965 4.403 3.091 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -10.779 6.297 0.755 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -12.212 5.688 1.559 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -9.124 5.979 3.621 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -8.523 4.327 3.342 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -8.334 5.568 2.080 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -11.787 8.045 2.193 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -11.627 6.987 3.616 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -10.172 7.606 2.799 1.00 0.00 H new ATOM 78 N ILE A 6 -10.862 1.513 2.221 1.00 0.00 N ATOM 79 CA ILE A 6 -10.700 0.056 2.491 1.00 0.00 C ATOM 80 C ILE A 6 -10.309 -0.621 1.177 1.00 0.00 C ATOM 81 O ILE A 6 -9.142 -0.967 1.003 1.00 0.00 O ATOM 82 CB ILE A 6 -11.942 -0.625 3.166 1.00 0.00 C ATOM 83 CG1 ILE A 6 -11.989 -0.276 4.687 1.00 0.00 C ATOM 84 CG2 ILE A 6 -11.899 -2.180 3.033 1.00 0.00 C ATOM 85 CD1 ILE A 6 -13.413 -0.455 5.284 1.00 0.00 C ATOM 0 H ILE A 6 -11.804 1.866 2.388 1.00 0.00 H new ATOM 0 HA ILE A 6 -9.914 -0.067 3.236 1.00 0.00 H new ATOM 0 HB ILE A 6 -12.825 -0.246 2.652 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -11.288 -0.912 5.226 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -11.662 0.754 4.833 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -12.777 -2.611 3.514 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -11.891 -2.455 1.978 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -10.998 -2.562 3.514 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -13.398 -0.201 6.344 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -14.111 0.201 4.764 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -13.730 -1.491 5.164 1.00 0.00 H new ATOM 97 N SER A 7 -11.244 -0.846 0.219 1.00 0.00 N ATOM 98 CA SER A 7 -10.954 -1.726 -0.942 1.00 0.00 C ATOM 99 C SER A 7 -9.680 -1.292 -1.673 1.00 0.00 C ATOM 100 O SER A 7 -8.622 -1.916 -1.578 1.00 0.00 O ATOM 101 CB SER A 7 -12.163 -1.888 -1.910 1.00 0.00 C ATOM 102 OG SER A 7 -13.321 -2.329 -1.191 1.00 0.00 O ATOM 0 H SER A 7 -12.181 -0.443 0.225 1.00 0.00 H new ATOM 0 HA SER A 7 -10.774 -2.720 -0.533 1.00 0.00 H new ATOM 0 HB2 SER A 7 -12.372 -0.939 -2.403 1.00 0.00 H new ATOM 0 HB3 SER A 7 -11.917 -2.606 -2.692 1.00 0.00 H new ATOM 0 HG SER A 7 -13.973 -1.599 -1.142 1.00 0.00 H new ATOM 108 N THR A 8 -9.717 -0.156 -2.399 1.00 0.00 N ATOM 109 CA THR A 8 -8.583 0.310 -3.220 1.00 0.00 C ATOM 110 C THR A 8 -7.417 0.666 -2.287 1.00 0.00 C ATOM 111 O THR A 8 -6.376 -0.001 -2.346 1.00 0.00 O ATOM 112 CB THR A 8 -8.977 1.523 -4.120 1.00 0.00 C ATOM 113 OG1 THR A 8 -10.101 1.173 -4.943 1.00 0.00 O ATOM 114 CG2 THR A 8 -7.789 1.945 -5.028 1.00 0.00 C ATOM 0 H THR A 8 -10.529 0.460 -2.432 1.00 0.00 H new ATOM 0 HA THR A 8 -8.282 -0.489 -3.897 1.00 0.00 H new ATOM 0 HB THR A 8 -9.239 2.359 -3.472 1.00 0.00 H new ATOM 0 HG1 THR A 8 -10.346 1.938 -5.505 1.00 0.00 H new ATOM 0 HG21 THR A 8 -8.087 2.792 -5.646 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.940 2.230 -4.407 1.00 0.00 H new ATOM 0 HG23 THR A 8 -7.506 1.110 -5.669 1.00 0.00 H new ATOM 122 N ILE A 9 -7.496 1.718 -1.417 1.00 0.00 N ATOM 123 CA ILE A 9 -6.269 2.148 -0.698 1.00 0.00 C ATOM 124 C ILE A 9 -5.718 1.007 0.166 1.00 0.00 C ATOM 125 O ILE A 9 -4.504 0.766 0.190 1.00 0.00 O ATOM 126 CB ILE A 9 -6.386 3.545 -0.008 1.00 0.00 C ATOM 127 CG1 ILE A 9 -6.595 4.638 -1.108 1.00 0.00 C ATOM 128 CG2 ILE A 9 -5.115 3.846 0.838 1.00 0.00 C ATOM 129 CD1 ILE A 9 -6.990 6.030 -0.548 1.00 0.00 C ATOM 0 H ILE A 9 -8.341 2.250 -1.209 1.00 0.00 H new ATOM 0 HA ILE A 9 -5.497 2.347 -1.441 1.00 0.00 H new ATOM 0 HB ILE A 9 -7.240 3.547 0.669 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -5.676 4.738 -1.686 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -7.370 4.302 -1.797 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -5.215 4.823 1.311 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -5.000 3.081 1.606 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.238 3.845 0.190 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -7.116 6.731 -1.373 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -7.926 5.948 0.005 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -6.206 6.390 0.118 1.00 0.00 H new ATOM 141 N GLY A 10 -6.564 0.217 0.859 1.00 0.00 N ATOM 142 CA GLY A 10 -6.075 -0.973 1.598 1.00 0.00 C ATOM 143 C GLY A 10 -5.460 -2.049 0.695 1.00 0.00 C ATOM 144 O GLY A 10 -4.390 -2.601 0.987 1.00 0.00 O ATOM 0 H GLY A 10 -7.570 0.374 0.924 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -5.331 -0.656 2.329 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -6.904 -1.409 2.156 1.00 0.00 H new ATOM 148 N ASP A 11 -6.102 -2.388 -0.445 1.00 0.00 N ATOM 149 CA ASP A 11 -5.522 -3.364 -1.411 1.00 0.00 C ATOM 150 C ASP A 11 -4.301 -2.802 -2.158 1.00 0.00 C ATOM 151 O ASP A 11 -3.612 -3.604 -2.796 1.00 0.00 O ATOM 152 CB ASP A 11 -6.554 -3.923 -2.436 1.00 0.00 C ATOM 153 CG ASP A 11 -7.752 -4.615 -1.767 1.00 0.00 C ATOM 154 OD1 ASP A 11 -7.681 -5.111 -0.645 1.00 0.00 O ATOM 155 OD2 ASP A 11 -8.935 -4.705 -2.399 1.00 0.00 O ATOM 0 H ASP A 11 -7.008 -2.010 -0.721 1.00 0.00 H new ATOM 0 HA ASP A 11 -5.198 -4.197 -0.787 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -6.916 -3.106 -3.061 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -6.054 -4.632 -3.096 1.00 0.00 H new ATOM 161 N LEU A 12 -3.971 -1.474 -2.119 1.00 0.00 N ATOM 162 CA LEU A 12 -2.653 -0.917 -2.555 1.00 0.00 C ATOM 163 C LEU A 12 -1.629 -0.787 -1.414 1.00 0.00 C ATOM 164 O LEU A 12 -0.426 -1.044 -1.600 1.00 0.00 O ATOM 165 CB LEU A 12 -2.828 0.479 -3.224 1.00 0.00 C ATOM 166 CG LEU A 12 -3.700 0.451 -4.518 1.00 0.00 C ATOM 167 CD1 LEU A 12 -3.969 1.906 -4.995 1.00 0.00 C ATOM 168 CD2 LEU A 12 -3.019 -0.361 -5.655 1.00 0.00 C ATOM 0 H LEU A 12 -4.616 -0.759 -1.783 1.00 0.00 H new ATOM 0 HA LEU A 12 -2.263 -1.640 -3.272 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -3.282 1.162 -2.506 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.845 0.881 -3.468 1.00 0.00 H new ATOM 0 HG LEU A 12 -4.642 -0.042 -4.279 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.578 1.886 -5.899 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -4.497 2.453 -4.214 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -3.021 2.400 -5.207 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.658 -0.356 -6.538 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.058 0.091 -5.900 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -2.863 -1.388 -5.325 1.00 0.00 H new ATOM 180 N VAL A 13 -2.036 -0.328 -0.210 1.00 0.00 N ATOM 181 CA VAL A 13 -1.079 0.024 0.877 1.00 0.00 C ATOM 182 C VAL A 13 -0.108 -1.118 1.204 1.00 0.00 C ATOM 183 O VAL A 13 1.097 -0.908 1.387 1.00 0.00 O ATOM 184 CB VAL A 13 -1.749 0.626 2.155 1.00 0.00 C ATOM 185 CG1 VAL A 13 -2.356 -0.457 3.089 1.00 0.00 C ATOM 186 CG2 VAL A 13 -0.721 1.475 2.956 1.00 0.00 C ATOM 0 H VAL A 13 -3.016 -0.191 0.039 1.00 0.00 H new ATOM 0 HA VAL A 13 -0.481 0.837 0.466 1.00 0.00 H new ATOM 0 HB VAL A 13 -2.568 1.254 1.805 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -2.806 0.023 3.958 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -3.119 -1.018 2.548 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -1.570 -1.137 3.417 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -1.202 1.887 3.843 1.00 0.00 H new ATOM 0 HG22 VAL A 13 0.116 0.844 3.257 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -0.355 2.289 2.330 1.00 0.00 H new ATOM 196 N LYS A 14 -0.584 -2.386 1.255 1.00 0.00 N ATOM 197 CA LYS A 14 0.317 -3.553 1.429 1.00 0.00 C ATOM 198 C LYS A 14 1.414 -3.602 0.355 1.00 0.00 C ATOM 199 O LYS A 14 2.565 -3.947 0.643 1.00 0.00 O ATOM 200 CB LYS A 14 -0.490 -4.884 1.442 1.00 0.00 C ATOM 201 CG LYS A 14 0.425 -6.112 1.711 1.00 0.00 C ATOM 202 CD LYS A 14 -0.414 -7.411 1.854 1.00 0.00 C ATOM 203 CE LYS A 14 0.506 -8.636 2.114 1.00 0.00 C ATOM 204 NZ LYS A 14 -0.295 -9.874 2.250 1.00 0.00 N ATOM 0 H LYS A 14 -1.573 -2.626 1.179 1.00 0.00 H new ATOM 0 HA LYS A 14 0.808 -3.432 2.395 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.264 -4.832 2.208 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.997 -5.011 0.485 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.139 -6.224 0.895 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.004 -5.947 2.620 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.123 -7.303 2.674 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.997 -7.574 0.948 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.216 -8.745 1.294 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.089 -8.473 3.020 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.339 -10.680 2.423 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -0.955 -9.775 3.048 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.832 -10.038 1.375 1.00 0.00 H new ATOM 217 N TRP A 15 1.114 -3.235 -0.917 1.00 0.00 N ATOM 218 CA TRP A 15 2.104 -3.232 -2.023 1.00 0.00 C ATOM 219 C TRP A 15 3.029 -2.024 -1.879 1.00 0.00 C ATOM 220 O TRP A 15 4.239 -2.135 -2.101 1.00 0.00 O ATOM 221 CB TRP A 15 1.459 -3.237 -3.436 1.00 0.00 C ATOM 222 CG TRP A 15 0.451 -4.381 -3.555 1.00 0.00 C ATOM 223 CD1 TRP A 15 -0.816 -4.346 -3.069 1.00 0.00 C ATOM 224 CD2 TRP A 15 0.605 -5.676 -4.163 1.00 0.00 C ATOM 225 NE1 TRP A 15 -1.484 -5.508 -3.345 1.00 0.00 N ATOM 226 CE2 TRP A 15 -0.611 -6.332 -4.009 1.00 0.00 C ATOM 227 CE3 TRP A 15 1.701 -6.285 -4.812 1.00 0.00 C ATOM 228 CZ2 TRP A 15 -0.793 -7.642 -4.504 1.00 0.00 C ATOM 229 CZ3 TRP A 15 1.519 -7.569 -5.294 1.00 0.00 C ATOM 230 CH2 TRP A 15 0.280 -8.242 -5.141 1.00 0.00 C ATOM 0 H TRP A 15 0.182 -2.934 -1.203 1.00 0.00 H new ATOM 0 HA TRP A 15 2.668 -4.161 -1.940 1.00 0.00 H new ATOM 0 HB2 TRP A 15 0.962 -2.285 -3.620 1.00 0.00 H new ATOM 0 HB3 TRP A 15 2.233 -3.344 -4.196 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -1.242 -3.510 -2.534 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -2.451 -5.722 -3.102 1.00 0.00 H new ATOM 0 HE3 TRP A 15 2.643 -5.770 -4.927 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -1.735 -8.157 -4.390 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 2.335 -8.068 -5.796 1.00 0.00 H new ATOM 0 HH2 TRP A 15 0.171 -9.244 -5.530 1.00 0.00 H new ATOM 241 N ILE A 16 2.502 -0.835 -1.505 1.00 0.00 N ATOM 242 CA ILE A 16 3.361 0.317 -1.102 1.00 0.00 C ATOM 243 C ILE A 16 4.343 -0.095 0.010 1.00 0.00 C ATOM 244 O ILE A 16 5.544 0.200 -0.019 1.00 0.00 O ATOM 245 CB ILE A 16 2.527 1.577 -0.696 1.00 0.00 C ATOM 246 CG1 ILE A 16 1.656 2.072 -1.895 1.00 0.00 C ATOM 247 CG2 ILE A 16 3.467 2.714 -0.195 1.00 0.00 C ATOM 248 CD1 ILE A 16 0.667 3.205 -1.507 1.00 0.00 C ATOM 0 H ILE A 16 1.501 -0.643 -1.472 1.00 0.00 H new ATOM 0 HA ILE A 16 3.941 0.605 -1.979 1.00 0.00 H new ATOM 0 HB ILE A 16 1.858 1.298 0.119 1.00 0.00 H new ATOM 0 HG12 ILE A 16 2.312 2.428 -2.690 1.00 0.00 H new ATOM 0 HG13 ILE A 16 1.094 1.230 -2.299 1.00 0.00 H new ATOM 0 HG21 ILE A 16 2.871 3.583 0.083 1.00 0.00 H new ATOM 0 HG22 ILE A 16 4.028 2.366 0.672 1.00 0.00 H new ATOM 0 HG23 ILE A 16 4.161 2.989 -0.990 1.00 0.00 H new ATOM 0 HD11 ILE A 16 0.093 3.503 -2.384 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -0.012 2.846 -0.734 1.00 0.00 H new ATOM 0 HD13 ILE A 16 1.225 4.062 -1.130 1.00 0.00 H new ATOM 260 N ILE A 17 3.860 -0.797 1.060 1.00 0.00 N ATOM 261 CA ILE A 17 4.693 -1.225 2.218 1.00 0.00 C ATOM 262 C ILE A 17 5.690 -2.312 1.802 1.00 0.00 C ATOM 263 O ILE A 17 6.878 -2.245 2.150 1.00 0.00 O ATOM 264 CB ILE A 17 3.775 -1.661 3.411 1.00 0.00 C ATOM 265 CG1 ILE A 17 3.040 -0.416 4.003 1.00 0.00 C ATOM 266 CG2 ILE A 17 4.557 -2.394 4.539 1.00 0.00 C ATOM 267 CD1 ILE A 17 1.867 -0.805 4.943 1.00 0.00 C ATOM 0 H ILE A 17 2.884 -1.085 1.133 1.00 0.00 H new ATOM 0 HA ILE A 17 5.289 -0.381 2.565 1.00 0.00 H new ATOM 0 HB ILE A 17 3.050 -2.369 3.009 1.00 0.00 H new ATOM 0 HG12 ILE A 17 3.755 0.195 4.554 1.00 0.00 H new ATOM 0 HG13 ILE A 17 2.658 0.198 3.187 1.00 0.00 H new ATOM 0 HG21 ILE A 17 3.869 -2.672 5.338 1.00 0.00 H new ATOM 0 HG22 ILE A 17 5.024 -3.292 4.134 1.00 0.00 H new ATOM 0 HG23 ILE A 17 5.327 -1.733 4.937 1.00 0.00 H new ATOM 0 HD11 ILE A 17 1.392 0.099 5.326 1.00 0.00 H new ATOM 0 HD12 ILE A 17 1.135 -1.392 4.388 1.00 0.00 H new ATOM 0 HD13 ILE A 17 2.249 -1.395 5.776 1.00 0.00 H new ATOM 279 N ASP A 18 5.252 -3.335 1.035 1.00 0.00 N ATOM 280 CA ASP A 18 6.177 -4.304 0.396 1.00 0.00 C ATOM 281 C ASP A 18 7.236 -3.537 -0.397 1.00 0.00 C ATOM 282 O ASP A 18 8.427 -3.562 -0.069 1.00 0.00 O ATOM 283 CB ASP A 18 5.467 -5.320 -0.548 1.00 0.00 C ATOM 284 CG ASP A 18 4.886 -6.524 0.202 1.00 0.00 C ATOM 285 OD1 ASP A 18 4.284 -6.398 1.263 1.00 0.00 O ATOM 286 OD2 ASP A 18 5.033 -7.767 -0.299 1.00 0.00 O ATOM 0 H ASP A 18 4.266 -3.513 0.842 1.00 0.00 H new ATOM 0 HA ASP A 18 6.625 -4.887 1.201 1.00 0.00 H new ATOM 0 HB2 ASP A 18 4.666 -4.811 -1.085 1.00 0.00 H new ATOM 0 HB3 ASP A 18 6.178 -5.672 -1.295 1.00 0.00 H new ATOM 292 N THR A 19 6.810 -2.819 -1.459 1.00 0.00 N ATOM 293 CA THR A 19 7.714 -2.058 -2.356 1.00 0.00 C ATOM 294 C THR A 19 8.646 -1.163 -1.539 1.00 0.00 C ATOM 295 O THR A 19 9.845 -1.106 -1.802 1.00 0.00 O ATOM 296 CB THR A 19 6.943 -1.204 -3.410 1.00 0.00 C ATOM 297 OG1 THR A 19 6.019 -2.031 -4.134 1.00 0.00 O ATOM 298 CG2 THR A 19 7.918 -0.537 -4.420 1.00 0.00 C ATOM 0 H THR A 19 5.827 -2.749 -1.721 1.00 0.00 H new ATOM 0 HA THR A 19 8.300 -2.794 -2.906 1.00 0.00 H new ATOM 0 HB THR A 19 6.405 -0.423 -2.872 1.00 0.00 H new ATOM 0 HG1 THR A 19 5.255 -2.247 -3.560 1.00 0.00 H new ATOM 0 HG21 THR A 19 7.349 0.051 -5.141 1.00 0.00 H new ATOM 0 HG22 THR A 19 8.608 0.115 -3.884 1.00 0.00 H new ATOM 0 HG23 THR A 19 8.482 -1.308 -4.945 1.00 0.00 H new ATOM 306 N VAL A 20 8.122 -0.454 -0.512 1.00 0.00 N ATOM 307 CA VAL A 20 8.902 0.381 0.426 1.00 0.00 C ATOM 308 C VAL A 20 9.969 -0.456 1.152 1.00 0.00 C ATOM 309 O VAL A 20 11.187 -0.303 1.021 1.00 0.00 O ATOM 310 CB VAL A 20 7.951 1.181 1.377 1.00 0.00 C ATOM 311 CG1 VAL A 20 8.722 1.708 2.624 1.00 0.00 C ATOM 312 CG2 VAL A 20 7.355 2.422 0.639 1.00 0.00 C ATOM 0 H VAL A 20 7.122 -0.448 -0.310 1.00 0.00 H new ATOM 0 HA VAL A 20 9.458 1.133 -0.134 1.00 0.00 H new ATOM 0 HB VAL A 20 7.159 0.498 1.684 1.00 0.00 H new ATOM 0 HG11 VAL A 20 8.038 2.260 3.268 1.00 0.00 H new ATOM 0 HG12 VAL A 20 9.140 0.866 3.176 1.00 0.00 H new ATOM 0 HG13 VAL A 20 9.528 2.367 2.302 1.00 0.00 H new ATOM 0 HG21 VAL A 20 6.696 2.966 1.316 1.00 0.00 H new ATOM 0 HG22 VAL A 20 8.164 3.077 0.316 1.00 0.00 H new ATOM 0 HG23 VAL A 20 6.788 2.090 -0.231 1.00 0.00 H new ATOM 322 N ASN A 21 9.553 -1.444 1.966 1.00 0.00 N ATOM 323 CA ASN A 21 10.505 -2.183 2.841 1.00 0.00 C ATOM 324 C ASN A 21 11.483 -3.013 2.005 1.00 0.00 C ATOM 325 O ASN A 21 12.638 -3.206 2.388 1.00 0.00 O ATOM 326 CB ASN A 21 9.769 -3.068 3.883 1.00 0.00 C ATOM 327 CG ASN A 21 9.107 -2.163 4.932 1.00 0.00 C ATOM 328 OD1 ASN A 21 9.680 -1.915 5.997 1.00 0.00 O ATOM 329 ND2 ASN A 21 7.894 -1.597 4.698 1.00 0.00 N ATOM 0 H ASN A 21 8.583 -1.751 2.042 1.00 0.00 H new ATOM 0 HA ASN A 21 11.077 -1.441 3.398 1.00 0.00 H new ATOM 0 HB2 ASN A 21 9.017 -3.684 3.389 1.00 0.00 H new ATOM 0 HB3 ASN A 21 10.473 -3.748 4.363 1.00 0.00 H new ATOM 0 HD21 ASN A 21 7.475 -0.981 5.395 1.00 0.00 H new ATOM 0 HD22 ASN A 21 7.402 -1.788 3.825 1.00 0.00 H new ATOM 336 N LYS A 22 11.056 -3.492 0.808 1.00 0.00 N ATOM 337 CA LYS A 22 11.965 -4.015 -0.223 1.00 0.00 C ATOM 338 C LYS A 22 12.894 -2.890 -0.681 1.00 0.00 C ATOM 339 O LYS A 22 14.052 -2.784 -0.267 1.00 0.00 O ATOM 340 CB LYS A 22 11.166 -4.703 -1.377 1.00 0.00 C ATOM 341 CG LYS A 22 10.420 -5.970 -0.853 1.00 0.00 C ATOM 342 CD LYS A 22 9.302 -6.457 -1.818 1.00 0.00 C ATOM 343 CE LYS A 22 8.479 -7.599 -1.148 1.00 0.00 C ATOM 344 NZ LYS A 22 7.340 -8.084 -1.972 1.00 0.00 N ATOM 0 H LYS A 22 10.073 -3.523 0.539 1.00 0.00 H new ATOM 0 HA LYS A 22 12.597 -4.804 0.185 1.00 0.00 H new ATOM 0 HB2 LYS A 22 10.447 -4.000 -1.798 1.00 0.00 H new ATOM 0 HB3 LYS A 22 11.847 -4.982 -2.181 1.00 0.00 H new ATOM 0 HG2 LYS A 22 11.141 -6.774 -0.705 1.00 0.00 H new ATOM 0 HG3 LYS A 22 9.982 -5.751 0.121 1.00 0.00 H new ATOM 0 HD2 LYS A 22 8.645 -5.626 -2.075 1.00 0.00 H new ATOM 0 HD3 LYS A 22 9.743 -6.814 -2.749 1.00 0.00 H new ATOM 0 HE2 LYS A 22 9.144 -8.436 -0.936 1.00 0.00 H new ATOM 0 HE3 LYS A 22 8.097 -7.245 -0.191 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 6.458 -8.005 -1.426 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 7.266 -7.509 -2.835 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 7.498 -9.079 -2.232 1.00 0.00 H new ATOM 357 N PHE A 23 12.407 -2.028 -1.600 1.00 0.00 N ATOM 358 CA PHE A 23 13.142 -0.921 -2.194 1.00 0.00 C ATOM 359 C PHE A 23 12.789 0.222 -1.251 1.00 0.00 C ATOM 360 O PHE A 23 11.752 0.833 -1.523 1.00 0.00 O ATOM 361 CB PHE A 23 12.721 -0.709 -3.679 1.00 0.00 C ATOM 362 CG PHE A 23 12.845 -2.031 -4.449 1.00 0.00 C ATOM 363 CD1 PHE A 23 14.056 -2.395 -5.042 1.00 0.00 C ATOM 364 CD2 PHE A 23 11.744 -2.888 -4.547 1.00 0.00 C ATOM 365 CE1 PHE A 23 14.166 -3.608 -5.724 1.00 0.00 C ATOM 366 CE2 PHE A 23 11.854 -4.101 -5.226 1.00 0.00 C ATOM 367 CZ PHE A 23 13.066 -4.462 -5.816 1.00 0.00 C ATOM 0 H PHE A 23 11.453 -2.098 -1.953 1.00 0.00 H new ATOM 0 HA PHE A 23 14.221 -1.056 -2.273 1.00 0.00 H new ATOM 0 HB2 PHE A 23 11.695 -0.345 -3.727 1.00 0.00 H new ATOM 0 HB3 PHE A 23 13.351 0.051 -4.140 1.00 0.00 H new ATOM 0 HD1 PHE A 23 14.909 -1.737 -4.973 1.00 0.00 H new ATOM 0 HD2 PHE A 23 10.804 -2.609 -4.095 1.00 0.00 H new ATOM 0 HE1 PHE A 23 15.104 -3.886 -6.181 1.00 0.00 H new ATOM 0 HE2 PHE A 23 11.002 -4.761 -5.295 1.00 0.00 H new ATOM 0 HZ PHE A 23 13.153 -5.401 -6.343 1.00 0.00 H new ATOM 377 N THR A 24 13.505 0.591 -0.151 1.00 0.00 N ATOM 378 CA THR A 24 13.114 1.815 0.602 1.00 0.00 C ATOM 379 C THR A 24 13.655 2.974 -0.243 1.00 0.00 C ATOM 380 O THR A 24 14.644 3.653 0.060 1.00 0.00 O ATOM 381 CB THR A 24 13.684 1.789 2.055 1.00 0.00 C ATOM 382 OG1 THR A 24 13.320 0.557 2.698 1.00 0.00 O ATOM 383 CG2 THR A 24 13.136 2.981 2.889 1.00 0.00 C ATOM 0 H THR A 24 14.313 0.089 0.218 1.00 0.00 H new ATOM 0 HA THR A 24 12.037 1.906 0.740 1.00 0.00 H new ATOM 0 HB THR A 24 14.769 1.872 1.995 1.00 0.00 H new ATOM 0 HG1 THR A 24 12.586 0.135 2.204 1.00 0.00 H new ATOM 0 HG21 THR A 24 13.548 2.940 3.897 1.00 0.00 H new ATOM 0 HG22 THR A 24 13.426 3.919 2.416 1.00 0.00 H new ATOM 0 HG23 THR A 24 12.049 2.921 2.939 1.00 0.00 H new ATOM 391 N LYS A 25 12.952 3.198 -1.391 1.00 0.00 N ATOM 392 CA LYS A 25 13.165 4.388 -2.255 1.00 0.00 C ATOM 393 C LYS A 25 12.857 5.670 -1.459 1.00 0.00 C ATOM 394 O LYS A 25 11.946 5.677 -0.628 1.00 0.00 O ATOM 395 CB LYS A 25 12.253 4.354 -3.517 1.00 0.00 C ATOM 396 CG LYS A 25 12.547 3.131 -4.433 1.00 0.00 C ATOM 397 CD LYS A 25 11.614 3.122 -5.675 1.00 0.00 C ATOM 398 CE LYS A 25 11.860 1.858 -6.545 1.00 0.00 C ATOM 399 NZ LYS A 25 10.984 1.863 -7.739 1.00 0.00 N ATOM 0 H LYS A 25 12.231 2.564 -1.737 1.00 0.00 H new ATOM 0 HA LYS A 25 14.206 4.377 -2.578 1.00 0.00 H new ATOM 0 HB2 LYS A 25 11.209 4.328 -3.206 1.00 0.00 H new ATOM 0 HB3 LYS A 25 12.393 5.273 -4.087 1.00 0.00 H new ATOM 0 HG2 LYS A 25 13.587 3.158 -4.757 1.00 0.00 H new ATOM 0 HG3 LYS A 25 12.413 2.209 -3.867 1.00 0.00 H new ATOM 0 HD2 LYS A 25 10.573 3.150 -5.353 1.00 0.00 H new ATOM 0 HD3 LYS A 25 11.787 4.018 -6.271 1.00 0.00 H new ATOM 0 HE2 LYS A 25 12.904 1.822 -6.855 1.00 0.00 H new ATOM 0 HE3 LYS A 25 11.672 0.962 -5.954 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 11.165 1.010 -8.306 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 9.988 1.875 -7.439 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 11.183 2.708 -8.312 1.00 0.00 H new ATOM 412 N LYS A 26 13.587 6.809 -1.680 1.00 0.00 N ATOM 413 CA LYS A 26 13.356 8.090 -0.959 1.00 0.00 C ATOM 414 C LYS A 26 13.578 9.254 -1.938 1.00 0.00 C ATOM 415 O LYS A 26 12.956 10.305 -1.837 1.00 0.00 O ATOM 416 CB LYS A 26 14.336 8.250 0.240 1.00 0.00 C ATOM 417 CG LYS A 26 14.169 7.126 1.302 1.00 0.00 C ATOM 418 CD LYS A 26 15.094 7.370 2.526 1.00 0.00 C ATOM 419 CE LYS A 26 14.986 6.202 3.545 1.00 0.00 C ATOM 420 NZ LYS A 26 15.830 6.457 4.735 1.00 0.00 N ATOM 421 OXT LYS A 26 14.475 9.157 -2.938 1.00 0.00 O ATOM 0 H LYS A 26 14.346 6.857 -2.360 1.00 0.00 H new ATOM 0 HA LYS A 26 12.336 8.091 -0.574 1.00 0.00 H new ATOM 0 HB2 LYS A 26 15.361 8.246 -0.130 1.00 0.00 H new ATOM 0 HB3 LYS A 26 14.172 9.219 0.712 1.00 0.00 H new ATOM 0 HG2 LYS A 26 13.130 7.083 1.630 1.00 0.00 H new ATOM 0 HG3 LYS A 26 14.402 6.160 0.853 1.00 0.00 H new ATOM 0 HD2 LYS A 26 16.127 7.472 2.192 1.00 0.00 H new ATOM 0 HD3 LYS A 26 14.822 8.307 3.011 1.00 0.00 H new ATOM 0 HE2 LYS A 26 13.947 6.077 3.851 1.00 0.00 H new ATOM 0 HE3 LYS A 26 15.293 5.270 3.070 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 15.741 5.663 5.401 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 16.823 6.553 4.442 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 15.520 7.334 5.199 1.00 0.00 H new TER 435 LYS A 26