USER MOD reduce.3.24.130724 H: found=0, std=0, add=225, rem=0, adj=6 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 NoAdj-H: A 23 PHE H : A 23 PHE N : A 22 LYS O :(H bumps) USER MOD Set 1.1: A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 3 GLN : amide:sc= 0 K(o=0,f=-0.57) USER MOD Single : A 1 MET N :NH3+ -152:sc= 1.17 (180deg=0.572) USER MOD Single : A 7 SER OG : rot 80:sc= 0.0572 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 80:sc= 1.22 USER MOD Single : A 21 ASN : amide:sc= -0.0407 X(o=-0.041,f=-0.18) USER MOD Single : A 22 LYS NZ :NH3+ 140:sc= 1.17 (180deg=0.192) USER MOD Single : A 24 THR OG1 : rot -20:sc= 1.32 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 -15.815 5.137 -1.202 1.00 0.00 N ATOM 2 CA MET A 1 -16.433 4.705 0.080 1.00 0.00 C ATOM 3 C MET A 1 -15.367 4.242 1.088 1.00 0.00 C ATOM 4 O MET A 1 -14.293 3.769 0.686 1.00 0.00 O ATOM 5 CB MET A 1 -17.441 3.533 -0.118 1.00 0.00 C ATOM 6 CG MET A 1 -18.619 3.914 -1.054 1.00 0.00 C ATOM 7 SD MET A 1 -19.776 2.513 -1.201 1.00 0.00 S ATOM 8 CE MET A 1 -20.724 2.496 0.354 1.00 0.00 C ATOM 0 H1 MET A 1 -16.421 5.849 -1.657 1.00 0.00 H new ATOM 0 H2 MET A 1 -14.878 5.549 -1.015 1.00 0.00 H new ATOM 0 H3 MET A 1 -15.713 4.316 -1.832 1.00 0.00 H new ATOM 0 HA MET A 1 -16.962 5.578 0.462 1.00 0.00 H new ATOM 0 HB2 MET A 1 -16.916 2.672 -0.532 1.00 0.00 H new ATOM 0 HB3 MET A 1 -17.835 3.229 0.852 1.00 0.00 H new ATOM 0 HG2 MET A 1 -19.140 4.787 -0.660 1.00 0.00 H new ATOM 0 HG3 MET A 1 -18.239 4.187 -2.038 1.00 0.00 H new ATOM 0 HE1 MET A 1 -21.441 1.675 0.334 1.00 0.00 H new ATOM 0 HE2 MET A 1 -20.043 2.362 1.194 1.00 0.00 H new ATOM 0 HE3 MET A 1 -21.256 3.441 0.466 1.00 0.00 H new ATOM 19 N ALA A 2 -15.622 4.290 2.426 1.00 0.00 N ATOM 20 CA ALA A 2 -14.692 3.659 3.401 1.00 0.00 C ATOM 21 C ALA A 2 -14.400 2.191 3.061 1.00 0.00 C ATOM 22 O ALA A 2 -13.282 1.708 3.254 1.00 0.00 O ATOM 23 CB ALA A 2 -15.225 3.758 4.856 1.00 0.00 C ATOM 0 H ALA A 2 -16.436 4.743 2.842 1.00 0.00 H new ATOM 0 HA ALA A 2 -13.760 4.220 3.329 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -14.516 3.285 5.536 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -15.346 4.806 5.129 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -16.188 3.252 4.926 1.00 0.00 H new ATOM 29 N GLN A 3 -15.380 1.432 2.504 1.00 0.00 N ATOM 30 CA GLN A 3 -15.119 0.091 1.921 1.00 0.00 C ATOM 31 C GLN A 3 -13.967 0.123 0.906 1.00 0.00 C ATOM 32 O GLN A 3 -13.083 -0.737 0.918 1.00 0.00 O ATOM 33 CB GLN A 3 -16.383 -0.507 1.235 1.00 0.00 C ATOM 34 CG GLN A 3 -17.551 -0.738 2.234 1.00 0.00 C ATOM 35 CD GLN A 3 -18.745 -1.366 1.499 1.00 0.00 C ATOM 36 OE1 GLN A 3 -19.606 -0.649 0.983 1.00 0.00 O ATOM 37 NE2 GLN A 3 -18.868 -2.716 1.395 1.00 0.00 N ATOM 0 H GLN A 3 -16.355 1.726 2.447 1.00 0.00 H new ATOM 0 HA GLN A 3 -14.839 -0.547 2.759 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -16.714 0.165 0.443 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -16.122 -1.453 0.762 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -17.226 -1.391 3.044 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -17.847 0.208 2.687 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -18.166 -3.326 1.815 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -19.662 -3.119 0.897 1.00 0.00 H new ATOM 46 N ASP A 4 -13.935 1.129 -0.005 1.00 0.00 N ATOM 47 CA ASP A 4 -12.859 1.308 -1.016 1.00 0.00 C ATOM 48 C ASP A 4 -11.560 1.804 -0.371 1.00 0.00 C ATOM 49 O ASP A 4 -10.453 1.411 -0.763 1.00 0.00 O ATOM 50 CB ASP A 4 -13.283 2.291 -2.145 1.00 0.00 C ATOM 51 CG ASP A 4 -14.679 1.972 -2.700 1.00 0.00 C ATOM 52 OD1 ASP A 4 -15.059 0.820 -2.877 1.00 0.00 O ATOM 53 OD2 ASP A 4 -15.539 2.961 -3.002 1.00 0.00 O ATOM 0 H ASP A 4 -14.660 1.844 -0.060 1.00 0.00 H new ATOM 0 HA ASP A 4 -12.684 0.326 -1.457 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -13.272 3.311 -1.760 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -12.554 2.248 -2.954 1.00 0.00 H new ATOM 59 N ILE A 5 -11.644 2.689 0.651 1.00 0.00 N ATOM 60 CA ILE A 5 -10.444 3.063 1.443 1.00 0.00 C ATOM 61 C ILE A 5 -9.828 1.794 2.048 1.00 0.00 C ATOM 62 O ILE A 5 -8.636 1.503 1.899 1.00 0.00 O ATOM 63 CB ILE A 5 -10.716 4.143 2.541 1.00 0.00 C ATOM 64 CG1 ILE A 5 -11.282 5.453 1.904 1.00 0.00 C ATOM 65 CG2 ILE A 5 -9.410 4.436 3.337 1.00 0.00 C ATOM 66 CD1 ILE A 5 -11.627 6.547 2.950 1.00 0.00 C ATOM 0 H ILE A 5 -12.507 3.148 0.943 1.00 0.00 H new ATOM 0 HA ILE A 5 -9.739 3.535 0.759 1.00 0.00 H new ATOM 0 HB ILE A 5 -11.466 3.756 3.231 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -10.551 5.851 1.200 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -12.178 5.212 1.332 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -9.610 5.189 4.099 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -9.062 3.520 3.814 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -8.643 4.804 2.655 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -12.015 7.429 2.440 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -12.380 6.166 3.640 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -10.729 6.815 3.506 1.00 0.00 H new ATOM 78 N ILE A 6 -10.645 0.967 2.737 1.00 0.00 N ATOM 79 CA ILE A 6 -10.165 -0.271 3.399 1.00 0.00 C ATOM 80 C ILE A 6 -9.637 -1.242 2.339 1.00 0.00 C ATOM 81 O ILE A 6 -8.500 -1.708 2.404 1.00 0.00 O ATOM 82 CB ILE A 6 -11.276 -0.917 4.291 1.00 0.00 C ATOM 83 CG1 ILE A 6 -11.577 -0.008 5.526 1.00 0.00 C ATOM 84 CG2 ILE A 6 -10.851 -2.339 4.761 1.00 0.00 C ATOM 85 CD1 ILE A 6 -12.927 -0.360 6.207 1.00 0.00 C ATOM 0 H ILE A 6 -11.645 1.134 2.851 1.00 0.00 H new ATOM 0 HA ILE A 6 -9.347 -0.019 4.074 1.00 0.00 H new ATOM 0 HB ILE A 6 -12.182 -1.010 3.693 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -10.770 -0.108 6.252 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -11.594 1.035 5.210 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -11.639 -2.768 5.380 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -10.685 -2.975 3.892 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -9.931 -2.271 5.341 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -13.088 0.301 7.059 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -13.739 -0.234 5.491 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -12.903 -1.394 6.550 1.00 0.00 H new ATOM 97 N SER A 7 -10.463 -1.568 1.315 1.00 0.00 N ATOM 98 CA SER A 7 -10.072 -2.494 0.230 1.00 0.00 C ATOM 99 C SER A 7 -8.969 -1.858 -0.620 1.00 0.00 C ATOM 100 O SER A 7 -7.776 -2.118 -0.444 1.00 0.00 O ATOM 101 CB SER A 7 -11.300 -2.968 -0.605 1.00 0.00 C ATOM 102 OG SER A 7 -12.251 -3.643 0.228 1.00 0.00 O ATOM 0 H SER A 7 -11.409 -1.199 1.220 1.00 0.00 H new ATOM 0 HA SER A 7 -9.663 -3.403 0.671 1.00 0.00 H new ATOM 0 HB2 SER A 7 -11.773 -2.111 -1.084 1.00 0.00 H new ATOM 0 HB3 SER A 7 -10.969 -3.635 -1.401 1.00 0.00 H new ATOM 0 HG SER A 7 -12.789 -2.982 0.712 1.00 0.00 H new ATOM 108 N THR A 8 -9.341 -0.972 -1.574 1.00 0.00 N ATOM 109 CA THR A 8 -8.416 -0.468 -2.610 1.00 0.00 C ATOM 110 C THR A 8 -7.301 0.335 -1.928 1.00 0.00 C ATOM 111 O THR A 8 -6.130 -0.051 -2.044 1.00 0.00 O ATOM 112 CB THR A 8 -9.143 0.403 -3.679 1.00 0.00 C ATOM 113 OG1 THR A 8 -10.230 -0.342 -4.252 1.00 0.00 O ATOM 114 CG2 THR A 8 -8.159 0.828 -4.805 1.00 0.00 C ATOM 0 H THR A 8 -10.284 -0.590 -1.645 1.00 0.00 H new ATOM 0 HA THR A 8 -7.995 -1.322 -3.140 1.00 0.00 H new ATOM 0 HB THR A 8 -9.525 1.300 -3.191 1.00 0.00 H new ATOM 0 HG1 THR A 8 -10.686 0.208 -4.922 1.00 0.00 H new ATOM 0 HG21 THR A 8 -8.688 1.435 -5.540 1.00 0.00 H new ATOM 0 HG22 THR A 8 -7.343 1.408 -4.375 1.00 0.00 H new ATOM 0 HG23 THR A 8 -7.756 -0.061 -5.291 1.00 0.00 H new ATOM 122 N ILE A 9 -7.579 1.455 -1.199 1.00 0.00 N ATOM 123 CA ILE A 9 -6.447 2.253 -0.649 1.00 0.00 C ATOM 124 C ILE A 9 -5.590 1.393 0.285 1.00 0.00 C ATOM 125 O ILE A 9 -4.354 1.439 0.225 1.00 0.00 O ATOM 126 CB ILE A 9 -6.834 3.639 -0.041 1.00 0.00 C ATOM 127 CG1 ILE A 9 -7.575 4.500 -1.113 1.00 0.00 C ATOM 128 CG2 ILE A 9 -5.563 4.373 0.483 1.00 0.00 C ATOM 129 CD1 ILE A 9 -7.951 5.920 -0.614 1.00 0.00 C ATOM 0 H ILE A 9 -8.513 1.807 -0.989 1.00 0.00 H new ATOM 0 HA ILE A 9 -5.837 2.538 -1.506 1.00 0.00 H new ATOM 0 HB ILE A 9 -7.506 3.485 0.803 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -6.943 4.590 -1.996 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -8.482 3.980 -1.422 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -5.847 5.337 0.904 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -5.085 3.768 1.253 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.867 4.528 -0.341 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -8.462 6.462 -1.410 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -8.609 5.839 0.251 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -7.046 6.458 -0.332 1.00 0.00 H new ATOM 141 N GLY A 10 -6.179 0.540 1.146 1.00 0.00 N ATOM 142 CA GLY A 10 -5.380 -0.416 1.948 1.00 0.00 C ATOM 143 C GLY A 10 -4.538 -1.376 1.100 1.00 0.00 C ATOM 144 O GLY A 10 -3.397 -1.699 1.457 1.00 0.00 O ATOM 0 H GLY A 10 -7.185 0.490 1.305 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -4.720 0.142 2.612 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -6.052 -0.997 2.580 1.00 0.00 H new ATOM 148 N ASP A 11 -5.042 -1.862 -0.056 1.00 0.00 N ATOM 149 CA ASP A 11 -4.214 -2.654 -1.009 1.00 0.00 C ATOM 150 C ASP A 11 -3.066 -1.815 -1.587 1.00 0.00 C ATOM 151 O ASP A 11 -1.925 -2.284 -1.691 1.00 0.00 O ATOM 152 CB ASP A 11 -5.039 -3.286 -2.169 1.00 0.00 C ATOM 153 CG ASP A 11 -6.171 -4.197 -1.673 1.00 0.00 C ATOM 154 OD1 ASP A 11 -6.084 -4.837 -0.630 1.00 0.00 O ATOM 155 OD2 ASP A 11 -7.309 -4.324 -2.379 1.00 0.00 O ATOM 0 H ASP A 11 -6.008 -1.725 -0.355 1.00 0.00 H new ATOM 0 HA ASP A 11 -3.802 -3.474 -0.421 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -5.463 -2.490 -2.782 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -4.372 -3.861 -2.811 1.00 0.00 H new ATOM 161 N LEU A 12 -3.325 -0.541 -1.972 1.00 0.00 N ATOM 162 CA LEU A 12 -2.241 0.382 -2.415 1.00 0.00 C ATOM 163 C LEU A 12 -1.202 0.541 -1.293 1.00 0.00 C ATOM 164 O LEU A 12 0.005 0.348 -1.486 1.00 0.00 O ATOM 165 CB LEU A 12 -2.730 1.797 -2.859 1.00 0.00 C ATOM 166 CG LEU A 12 -3.849 1.805 -3.945 1.00 0.00 C ATOM 167 CD1 LEU A 12 -4.133 3.263 -4.403 1.00 0.00 C ATOM 168 CD2 LEU A 12 -3.487 0.916 -5.164 1.00 0.00 C ATOM 0 H LEU A 12 -4.259 -0.130 -1.986 1.00 0.00 H new ATOM 0 HA LEU A 12 -1.807 -0.083 -3.300 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -3.095 2.329 -1.981 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.875 2.356 -3.238 1.00 0.00 H new ATOM 0 HG LEU A 12 -4.748 1.384 -3.496 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.916 3.260 -5.162 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -4.458 3.856 -3.548 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -3.224 3.697 -4.821 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -4.296 0.953 -5.894 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.568 1.283 -5.622 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -3.343 -0.113 -4.834 1.00 0.00 H new ATOM 180 N VAL A 13 -1.662 0.886 -0.069 1.00 0.00 N ATOM 181 CA VAL A 13 -0.829 0.996 1.154 1.00 0.00 C ATOM 182 C VAL A 13 -0.029 -0.290 1.383 1.00 0.00 C ATOM 183 O VAL A 13 1.184 -0.259 1.630 1.00 0.00 O ATOM 184 CB VAL A 13 -1.712 1.378 2.386 1.00 0.00 C ATOM 185 CG1 VAL A 13 -1.013 1.087 3.741 1.00 0.00 C ATOM 186 CG2 VAL A 13 -2.113 2.880 2.319 1.00 0.00 C ATOM 0 H VAL A 13 -2.644 1.101 0.102 1.00 0.00 H new ATOM 0 HA VAL A 13 -0.104 1.799 1.018 1.00 0.00 H new ATOM 0 HB VAL A 13 -2.602 0.751 2.337 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -1.674 1.372 4.560 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -0.786 0.023 3.812 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -0.088 1.661 3.804 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -2.728 3.131 3.183 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -1.214 3.497 2.321 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.678 3.065 1.406 1.00 0.00 H new ATOM 196 N LYS A 14 -0.673 -1.472 1.292 1.00 0.00 N ATOM 197 CA LYS A 14 0.033 -2.769 1.401 1.00 0.00 C ATOM 198 C LYS A 14 1.161 -2.840 0.371 1.00 0.00 C ATOM 199 O LYS A 14 2.306 -3.170 0.699 1.00 0.00 O ATOM 200 CB LYS A 14 -0.920 -3.993 1.262 1.00 0.00 C ATOM 201 CG LYS A 14 -0.145 -5.336 1.380 1.00 0.00 C ATOM 202 CD LYS A 14 -1.112 -6.547 1.288 1.00 0.00 C ATOM 203 CE LYS A 14 -0.326 -7.884 1.396 1.00 0.00 C ATOM 204 NZ LYS A 14 -1.242 -9.043 1.292 1.00 0.00 N ATOM 0 H LYS A 14 -1.679 -1.557 1.144 1.00 0.00 H new ATOM 0 HA LYS A 14 0.454 -2.821 2.405 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.688 -3.946 2.034 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.431 -3.950 0.300 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.600 -5.400 0.587 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.393 -5.367 2.327 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.853 -6.489 2.085 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.656 -6.514 0.344 1.00 0.00 H new ATOM 0 HE2 LYS A 14 0.423 -7.935 0.606 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.208 -7.921 2.345 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -0.696 -9.925 1.367 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.941 -9.003 2.061 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.733 -9.016 0.376 1.00 0.00 H new ATOM 217 N TRP A 15 0.869 -2.515 -0.910 1.00 0.00 N ATOM 218 CA TRP A 15 1.909 -2.562 -1.970 1.00 0.00 C ATOM 219 C TRP A 15 3.044 -1.581 -1.655 1.00 0.00 C ATOM 220 O TRP A 15 4.227 -1.928 -1.753 1.00 0.00 O ATOM 221 CB TRP A 15 1.368 -2.306 -3.406 1.00 0.00 C ATOM 222 CG TRP A 15 0.078 -3.083 -3.693 1.00 0.00 C ATOM 223 CD1 TRP A 15 -0.387 -4.200 -3.069 1.00 0.00 C ATOM 224 CD2 TRP A 15 -0.908 -2.734 -4.684 1.00 0.00 C ATOM 225 NE1 TRP A 15 -1.632 -4.524 -3.549 1.00 0.00 N ATOM 226 CE2 TRP A 15 -1.944 -3.646 -4.556 1.00 0.00 C ATOM 227 CE3 TRP A 15 -0.935 -1.710 -5.656 1.00 0.00 C ATOM 228 CZ2 TRP A 15 -3.076 -3.579 -5.395 1.00 0.00 C ATOM 229 CZ3 TRP A 15 -2.038 -1.657 -6.490 1.00 0.00 C ATOM 230 CH2 TRP A 15 -3.104 -2.581 -6.356 1.00 0.00 C ATOM 0 H TRP A 15 -0.054 -2.224 -1.232 1.00 0.00 H new ATOM 0 HA TRP A 15 2.285 -3.585 -1.965 1.00 0.00 H new ATOM 0 HB2 TRP A 15 1.183 -1.240 -3.537 1.00 0.00 H new ATOM 0 HB3 TRP A 15 2.129 -2.589 -4.134 1.00 0.00 H new ATOM 0 HD1 TRP A 15 0.145 -4.751 -2.308 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -2.223 -5.286 -3.215 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -0.128 -0.998 -5.745 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -3.891 -4.280 -5.292 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -2.087 -0.898 -7.257 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -3.955 -2.506 -7.016 1.00 0.00 H new ATOM 241 N ILE A 16 2.719 -0.323 -1.274 1.00 0.00 N ATOM 242 CA ILE A 16 3.710 0.685 -0.802 1.00 0.00 C ATOM 243 C ILE A 16 4.562 0.140 0.354 1.00 0.00 C ATOM 244 O ILE A 16 5.792 0.273 0.388 1.00 0.00 O ATOM 245 CB ILE A 16 3.027 2.043 -0.434 1.00 0.00 C ATOM 246 CG1 ILE A 16 2.438 2.722 -1.713 1.00 0.00 C ATOM 247 CG2 ILE A 16 4.032 3.003 0.270 1.00 0.00 C ATOM 248 CD1 ILE A 16 1.401 3.828 -1.381 1.00 0.00 C ATOM 0 H ILE A 16 1.761 0.027 -1.284 1.00 0.00 H new ATOM 0 HA ILE A 16 4.387 0.887 -1.632 1.00 0.00 H new ATOM 0 HB ILE A 16 2.213 1.833 0.260 1.00 0.00 H new ATOM 0 HG12 ILE A 16 3.251 3.155 -2.296 1.00 0.00 H new ATOM 0 HG13 ILE A 16 1.966 1.963 -2.338 1.00 0.00 H new ATOM 0 HG21 ILE A 16 3.530 3.939 0.515 1.00 0.00 H new ATOM 0 HG22 ILE A 16 4.399 2.538 1.185 1.00 0.00 H new ATOM 0 HG23 ILE A 16 4.871 3.204 -0.396 1.00 0.00 H new ATOM 0 HD11 ILE A 16 1.026 4.265 -2.307 1.00 0.00 H new ATOM 0 HD12 ILE A 16 0.572 3.394 -0.822 1.00 0.00 H new ATOM 0 HD13 ILE A 16 1.876 4.604 -0.781 1.00 0.00 H new ATOM 260 N ILE A 17 3.935 -0.481 1.375 1.00 0.00 N ATOM 261 CA ILE A 17 4.659 -1.002 2.563 1.00 0.00 C ATOM 262 C ILE A 17 5.526 -2.205 2.182 1.00 0.00 C ATOM 263 O ILE A 17 6.696 -2.294 2.578 1.00 0.00 O ATOM 264 CB ILE A 17 3.679 -1.301 3.744 1.00 0.00 C ATOM 265 CG1 ILE A 17 3.114 0.040 4.315 1.00 0.00 C ATOM 266 CG2 ILE A 17 4.384 -2.106 4.871 1.00 0.00 C ATOM 267 CD1 ILE A 17 1.963 -0.179 5.333 1.00 0.00 C ATOM 0 H ILE A 17 2.927 -0.636 1.404 1.00 0.00 H new ATOM 0 HA ILE A 17 5.336 -0.228 2.925 1.00 0.00 H new ATOM 0 HB ILE A 17 2.858 -1.907 3.361 1.00 0.00 H new ATOM 0 HG12 ILE A 17 3.920 0.593 4.798 1.00 0.00 H new ATOM 0 HG13 ILE A 17 2.753 0.657 3.492 1.00 0.00 H new ATOM 0 HG21 ILE A 17 3.677 -2.298 5.678 1.00 0.00 H new ATOM 0 HG22 ILE A 17 4.744 -3.054 4.471 1.00 0.00 H new ATOM 0 HG23 ILE A 17 5.226 -1.531 5.256 1.00 0.00 H new ATOM 0 HD11 ILE A 17 1.610 0.786 5.696 1.00 0.00 H new ATOM 0 HD12 ILE A 17 1.142 -0.706 4.846 1.00 0.00 H new ATOM 0 HD13 ILE A 17 2.327 -0.771 6.172 1.00 0.00 H new ATOM 279 N ASP A 18 5.008 -3.165 1.387 1.00 0.00 N ATOM 280 CA ASP A 18 5.852 -4.232 0.794 1.00 0.00 C ATOM 281 C ASP A 18 7.026 -3.584 0.052 1.00 0.00 C ATOM 282 O ASP A 18 8.188 -3.735 0.439 1.00 0.00 O ATOM 283 CB ASP A 18 5.061 -5.202 -0.132 1.00 0.00 C ATOM 284 CG ASP A 18 4.152 -6.144 0.670 1.00 0.00 C ATOM 285 OD1 ASP A 18 3.479 -5.750 1.615 1.00 0.00 O ATOM 286 OD2 ASP A 18 4.072 -7.451 0.357 1.00 0.00 O ATOM 0 H ASP A 18 4.020 -3.226 1.141 1.00 0.00 H new ATOM 0 HA ASP A 18 6.224 -4.854 1.608 1.00 0.00 H new ATOM 0 HB2 ASP A 18 4.458 -4.624 -0.832 1.00 0.00 H new ATOM 0 HB3 ASP A 18 5.761 -5.791 -0.725 1.00 0.00 H new ATOM 292 N THR A 19 6.743 -2.797 -1.008 1.00 0.00 N ATOM 293 CA THR A 19 7.761 -2.077 -1.826 1.00 0.00 C ATOM 294 C THR A 19 8.754 -1.272 -0.972 1.00 0.00 C ATOM 295 O THR A 19 9.940 -1.184 -1.296 1.00 0.00 O ATOM 296 CB THR A 19 7.064 -1.138 -2.859 1.00 0.00 C ATOM 297 OG1 THR A 19 6.141 -1.887 -3.666 1.00 0.00 O ATOM 298 CG2 THR A 19 8.086 -0.439 -3.794 1.00 0.00 C ATOM 0 H THR A 19 5.788 -2.637 -1.330 1.00 0.00 H new ATOM 0 HA THR A 19 8.335 -2.840 -2.351 1.00 0.00 H new ATOM 0 HB THR A 19 6.538 -0.373 -2.288 1.00 0.00 H new ATOM 0 HG1 THR A 19 5.310 -2.028 -3.167 1.00 0.00 H new ATOM 0 HG21 THR A 19 7.556 0.204 -4.496 1.00 0.00 H new ATOM 0 HG22 THR A 19 8.772 0.162 -3.198 1.00 0.00 H new ATOM 0 HG23 THR A 19 8.649 -1.192 -4.346 1.00 0.00 H new ATOM 306 N VAL A 20 8.288 -0.649 0.141 1.00 0.00 N ATOM 307 CA VAL A 20 9.102 0.129 1.106 1.00 0.00 C ATOM 308 C VAL A 20 9.900 -0.776 2.065 1.00 0.00 C ATOM 309 O VAL A 20 11.076 -0.560 2.378 1.00 0.00 O ATOM 310 CB VAL A 20 8.194 1.168 1.844 1.00 0.00 C ATOM 311 CG1 VAL A 20 8.929 1.770 3.076 1.00 0.00 C ATOM 312 CG2 VAL A 20 7.823 2.349 0.894 1.00 0.00 C ATOM 0 H VAL A 20 7.301 -0.677 0.398 1.00 0.00 H new ATOM 0 HA VAL A 20 9.861 0.685 0.556 1.00 0.00 H new ATOM 0 HB VAL A 20 7.296 0.639 2.162 1.00 0.00 H new ATOM 0 HG11 VAL A 20 8.278 2.489 3.572 1.00 0.00 H new ATOM 0 HG12 VAL A 20 9.186 0.972 3.772 1.00 0.00 H new ATOM 0 HG13 VAL A 20 9.839 2.271 2.747 1.00 0.00 H new ATOM 0 HG21 VAL A 20 7.191 3.060 1.427 1.00 0.00 H new ATOM 0 HG22 VAL A 20 8.733 2.849 0.563 1.00 0.00 H new ATOM 0 HG23 VAL A 20 7.285 1.964 0.028 1.00 0.00 H new ATOM 322 N ASN A 21 9.344 -1.878 2.599 1.00 0.00 N ATOM 323 CA ASN A 21 10.064 -2.719 3.603 1.00 0.00 C ATOM 324 C ASN A 21 11.016 -3.610 2.809 1.00 0.00 C ATOM 325 O ASN A 21 12.223 -3.695 3.080 1.00 0.00 O ATOM 326 CB ASN A 21 9.132 -3.579 4.503 1.00 0.00 C ATOM 327 CG ASN A 21 8.136 -2.772 5.353 1.00 0.00 C ATOM 328 OD1 ASN A 21 7.130 -3.341 5.783 1.00 0.00 O ATOM 329 ND2 ASN A 21 8.311 -1.459 5.682 1.00 0.00 N ATOM 0 H ASN A 21 8.410 -2.214 2.363 1.00 0.00 H new ATOM 0 HA ASN A 21 10.585 -2.065 4.302 1.00 0.00 H new ATOM 0 HB2 ASN A 21 8.573 -4.268 3.870 1.00 0.00 H new ATOM 0 HB3 ASN A 21 9.749 -4.184 5.167 1.00 0.00 H new ATOM 0 HD21 ASN A 21 7.622 -0.983 6.264 1.00 0.00 H new ATOM 0 HD22 ASN A 21 9.131 -0.954 5.345 1.00 0.00 H new ATOM 336 N LYS A 22 10.462 -4.265 1.769 1.00 0.00 N ATOM 337 CA LYS A 22 11.235 -4.888 0.689 1.00 0.00 C ATOM 338 C LYS A 22 12.054 -3.762 0.079 1.00 0.00 C ATOM 339 O LYS A 22 11.124 -3.521 -0.705 1.00 0.00 O ATOM 340 CB LYS A 22 10.426 -5.942 -0.161 1.00 0.00 C ATOM 341 CG LYS A 22 9.633 -6.954 0.722 1.00 0.00 C ATOM 342 CD LYS A 22 8.518 -7.665 -0.099 1.00 0.00 C ATOM 343 CE LYS A 22 7.556 -8.459 0.829 1.00 0.00 C ATOM 344 NZ LYS A 22 6.422 -9.023 0.055 1.00 0.00 N ATOM 0 H LYS A 22 9.454 -4.374 1.659 1.00 0.00 H new ATOM 0 HA LYS A 22 11.978 -5.626 0.992 1.00 0.00 H new ATOM 0 HB2 LYS A 22 9.731 -5.417 -0.816 1.00 0.00 H new ATOM 0 HB3 LYS A 22 11.116 -6.490 -0.803 1.00 0.00 H new ATOM 0 HG2 LYS A 22 10.317 -7.698 1.131 1.00 0.00 H new ATOM 0 HG3 LYS A 22 9.188 -6.431 1.568 1.00 0.00 H new ATOM 0 HD2 LYS A 22 7.953 -6.925 -0.666 1.00 0.00 H new ATOM 0 HD3 LYS A 22 8.971 -8.343 -0.822 1.00 0.00 H new ATOM 0 HE2 LYS A 22 8.101 -9.264 1.322 1.00 0.00 H new ATOM 0 HE3 LYS A 22 7.177 -7.804 1.613 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 6.210 -9.982 0.398 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 5.584 -8.419 0.177 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 6.676 -9.064 -0.953 1.00 0.00 H new ATOM 357 N PHE A 23 12.401 -2.751 -0.674 1.00 0.00 N ATOM 358 CA PHE A 23 13.539 -1.838 -0.510 1.00 0.00 C ATOM 359 C PHE A 23 13.069 -0.611 0.267 1.00 0.00 C ATOM 360 O PHE A 23 12.215 0.081 -0.292 1.00 0.00 O ATOM 361 CB PHE A 23 14.207 -1.508 -1.869 1.00 0.00 C ATOM 362 CG PHE A 23 15.569 -0.795 -1.791 1.00 0.00 C ATOM 363 CD1 PHE A 23 16.367 -0.779 -0.640 1.00 0.00 C ATOM 364 CD2 PHE A 23 16.046 -0.176 -2.949 1.00 0.00 C ATOM 365 CE1 PHE A 23 17.627 -0.181 -0.659 1.00 0.00 C ATOM 366 CE2 PHE A 23 17.309 0.418 -2.973 1.00 0.00 C ATOM 367 CZ PHE A 23 18.106 0.406 -1.830 1.00 0.00 C ATOM 0 HA PHE A 23 14.328 -2.316 0.070 1.00 0.00 H new ATOM 0 HB2 PHE A 23 14.336 -2.437 -2.424 1.00 0.00 H new ATOM 0 HB3 PHE A 23 13.524 -0.884 -2.446 1.00 0.00 H new ATOM 0 HD1 PHE A 23 16.004 -1.234 0.270 1.00 0.00 H new ATOM 0 HD2 PHE A 23 15.430 -0.157 -3.836 1.00 0.00 H new ATOM 0 HE1 PHE A 23 18.233 -0.173 0.235 1.00 0.00 H new ATOM 0 HE2 PHE A 23 17.668 0.887 -3.877 1.00 0.00 H new ATOM 0 HZ PHE A 23 19.091 0.849 -1.851 1.00 0.00 H new ATOM 377 N THR A 24 13.610 -0.153 1.428 1.00 0.00 N ATOM 378 CA THR A 24 13.245 1.199 1.947 1.00 0.00 C ATOM 379 C THR A 24 14.040 2.243 1.144 1.00 0.00 C ATOM 380 O THR A 24 14.878 2.979 1.668 1.00 0.00 O ATOM 381 CB THR A 24 13.499 1.253 3.493 1.00 0.00 C ATOM 382 OG1 THR A 24 12.915 0.133 4.178 1.00 0.00 O ATOM 383 CG2 THR A 24 12.951 2.558 4.140 1.00 0.00 C ATOM 0 H THR A 24 14.273 -0.672 2.004 1.00 0.00 H new ATOM 0 HA THR A 24 12.186 1.419 1.813 1.00 0.00 H new ATOM 0 HB THR A 24 14.583 1.224 3.603 1.00 0.00 H new ATOM 0 HG1 THR A 24 12.218 -0.267 3.617 1.00 0.00 H new ATOM 0 HG21 THR A 24 13.152 2.545 5.211 1.00 0.00 H new ATOM 0 HG22 THR A 24 13.440 3.421 3.689 1.00 0.00 H new ATOM 0 HG23 THR A 24 11.876 2.623 3.974 1.00 0.00 H new ATOM 391 N LYS A 25 13.732 2.339 -0.193 1.00 0.00 N ATOM 392 CA LYS A 25 14.131 3.488 -1.058 1.00 0.00 C ATOM 393 C LYS A 25 13.117 3.644 -2.209 1.00 0.00 C ATOM 394 O LYS A 25 12.531 4.717 -2.361 1.00 0.00 O ATOM 395 CB LYS A 25 15.551 3.394 -1.692 1.00 0.00 C ATOM 396 CG LYS A 25 16.708 3.466 -0.659 1.00 0.00 C ATOM 397 CD LYS A 25 18.063 3.769 -1.359 1.00 0.00 C ATOM 398 CE LYS A 25 19.242 3.659 -0.353 1.00 0.00 C ATOM 399 NZ LYS A 25 20.533 3.938 -1.023 1.00 0.00 N ATOM 0 H LYS A 25 13.203 1.623 -0.691 1.00 0.00 H new ATOM 0 HA LYS A 25 14.147 4.344 -0.384 1.00 0.00 H new ATOM 0 HB2 LYS A 25 15.629 2.459 -2.246 1.00 0.00 H new ATOM 0 HB3 LYS A 25 15.670 4.203 -2.413 1.00 0.00 H new ATOM 0 HG2 LYS A 25 16.494 4.240 0.078 1.00 0.00 H new ATOM 0 HG3 LYS A 25 16.777 2.522 -0.119 1.00 0.00 H new ATOM 0 HD2 LYS A 25 18.216 3.071 -2.182 1.00 0.00 H new ATOM 0 HD3 LYS A 25 18.039 4.770 -1.790 1.00 0.00 H new ATOM 0 HE2 LYS A 25 19.093 4.362 0.467 1.00 0.00 H new ATOM 0 HE3 LYS A 25 19.262 2.660 0.083 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 21.307 3.859 -0.333 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 20.682 3.251 -1.790 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 20.518 4.900 -1.418 1.00 0.00 H new ATOM 412 N LYS A 26 12.888 2.611 -3.083 1.00 0.00 N ATOM 413 CA LYS A 26 12.047 2.730 -4.304 1.00 0.00 C ATOM 414 C LYS A 26 11.286 1.414 -4.527 1.00 0.00 C ATOM 415 O LYS A 26 10.243 1.388 -5.171 1.00 0.00 O ATOM 416 CB LYS A 26 12.935 3.009 -5.551 1.00 0.00 C ATOM 417 CG LYS A 26 13.700 4.358 -5.445 1.00 0.00 C ATOM 418 CD LYS A 26 14.484 4.655 -6.753 1.00 0.00 C ATOM 419 CE LYS A 26 15.249 6.003 -6.646 1.00 0.00 C ATOM 420 NZ LYS A 26 15.979 6.295 -7.902 1.00 0.00 N ATOM 421 OXT LYS A 26 11.746 0.249 -4.037 1.00 0.00 O ATOM 0 H LYS A 26 13.284 1.680 -2.954 1.00 0.00 H new ATOM 0 HA LYS A 26 11.348 3.555 -4.167 1.00 0.00 H new ATOM 0 HB2 LYS A 26 13.652 2.197 -5.672 1.00 0.00 H new ATOM 0 HB3 LYS A 26 12.310 3.018 -6.444 1.00 0.00 H new ATOM 0 HG2 LYS A 26 12.995 5.166 -5.247 1.00 0.00 H new ATOM 0 HG3 LYS A 26 14.390 4.324 -4.602 1.00 0.00 H new ATOM 0 HD2 LYS A 26 15.188 3.847 -6.951 1.00 0.00 H new ATOM 0 HD3 LYS A 26 13.794 4.690 -7.596 1.00 0.00 H new ATOM 0 HE2 LYS A 26 14.547 6.809 -6.433 1.00 0.00 H new ATOM 0 HE3 LYS A 26 15.951 5.963 -5.813 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 16.483 7.200 -7.808 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 16.664 5.535 -8.090 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 15.303 6.355 -8.690 1.00 0.00 H new TER 435 LYS A 26