USER MOD reduce.3.24.130724 H: found=0, std=0, add=256, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 254 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 Set 1.1: A 1 GLY N :NH3+ -110:sc= 0.181 (180deg=0) USER MOD Set 1.2: A 4 SER OG : rot -46:sc= 0.487 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 7 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 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot -15:sc= 0.181 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot -29:sc= 0.33 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 12.638 -10.369 11.429 1.00 0.00 N ATOM 2 CA GLY A 1 13.596 -10.310 10.336 1.00 0.00 C ATOM 3 C GLY A 1 13.241 -9.185 9.397 1.00 0.00 C ATOM 4 O GLY A 1 12.136 -8.671 9.479 1.00 0.00 O ATOM 0 H1 GLY A 1 13.099 -10.069 12.311 1.00 0.00 H new ATOM 0 H2 GLY A 1 11.838 -9.737 11.224 1.00 0.00 H new ATOM 0 H3 GLY A 1 12.291 -11.344 11.534 1.00 0.00 H new ATOM 0 HA2 GLY A 1 14.601 -10.161 10.731 1.00 0.00 H new ATOM 0 HA3 GLY A 1 13.602 -11.257 9.796 1.00 0.00 H new ATOM 8 N ILE A 2 14.164 -8.803 8.484 1.00 0.00 N ATOM 9 CA ILE A 2 13.846 -7.753 7.518 1.00 0.00 C ATOM 10 C ILE A 2 12.959 -8.380 6.469 1.00 0.00 C ATOM 11 O ILE A 2 11.903 -7.834 6.191 1.00 0.00 O ATOM 12 CB ILE A 2 15.118 -7.107 6.885 1.00 0.00 C ATOM 13 CG1 ILE A 2 15.975 -6.432 8.002 1.00 0.00 C ATOM 14 CG2 ILE A 2 14.714 -6.093 5.777 1.00 0.00 C ATOM 15 CD1 ILE A 2 17.337 -5.878 7.502 1.00 0.00 C ATOM 0 H ILE A 2 15.101 -9.197 8.404 1.00 0.00 H new ATOM 0 HA ILE A 2 13.337 -6.930 8.020 1.00 0.00 H new ATOM 0 HB ILE A 2 15.725 -7.880 6.414 1.00 0.00 H new ATOM 0 HG12 ILE A 2 15.402 -5.616 8.443 1.00 0.00 H new ATOM 0 HG13 ILE A 2 16.158 -7.158 8.794 1.00 0.00 H new ATOM 0 HG21 ILE A 2 15.611 -5.650 5.344 1.00 0.00 H new ATOM 0 HG22 ILE A 2 14.153 -6.609 4.998 1.00 0.00 H new ATOM 0 HG23 ILE A 2 14.095 -5.308 6.211 1.00 0.00 H new ATOM 0 HD11 ILE A 2 17.874 -5.425 8.336 1.00 0.00 H new ATOM 0 HD12 ILE A 2 17.931 -6.693 7.088 1.00 0.00 H new ATOM 0 HD13 ILE A 2 17.163 -5.127 6.731 1.00 0.00 H new ATOM 27 N LEU A 3 13.363 -9.526 5.872 1.00 0.00 N ATOM 28 CA LEU A 3 12.533 -10.131 4.832 1.00 0.00 C ATOM 29 C LEU A 3 11.136 -10.376 5.350 1.00 0.00 C ATOM 30 O LEU A 3 10.204 -10.191 4.584 1.00 0.00 O ATOM 31 CB LEU A 3 13.176 -11.399 4.192 1.00 0.00 C ATOM 32 CG LEU A 3 13.277 -12.648 5.124 1.00 0.00 C ATOM 33 CD1 LEU A 3 11.993 -13.526 5.074 1.00 0.00 C ATOM 34 CD2 LEU A 3 14.494 -13.528 4.717 1.00 0.00 C ATOM 0 H LEU A 3 14.225 -10.026 6.089 1.00 0.00 H new ATOM 0 HA LEU A 3 12.463 -9.416 4.012 1.00 0.00 H new ATOM 0 HB2 LEU A 3 12.597 -11.672 3.310 1.00 0.00 H new ATOM 0 HB3 LEU A 3 14.178 -11.142 3.849 1.00 0.00 H new ATOM 0 HG LEU A 3 13.400 -12.272 6.140 1.00 0.00 H new ATOM 0 HD11 LEU A 3 12.111 -14.382 5.738 1.00 0.00 H new ATOM 0 HD12 LEU A 3 11.135 -12.935 5.394 1.00 0.00 H new ATOM 0 HD13 LEU A 3 11.832 -13.877 4.055 1.00 0.00 H new ATOM 0 HD21 LEU A 3 14.552 -14.395 5.375 1.00 0.00 H new ATOM 0 HD22 LEU A 3 14.373 -13.862 3.686 1.00 0.00 H new ATOM 0 HD23 LEU A 3 15.410 -12.944 4.804 1.00 0.00 H new ATOM 46 N SER A 4 10.949 -10.778 6.631 1.00 0.00 N ATOM 47 CA SER A 4 9.591 -11.000 7.125 1.00 0.00 C ATOM 48 C SER A 4 8.805 -9.711 7.044 1.00 0.00 C ATOM 49 O SER A 4 7.645 -9.744 6.664 1.00 0.00 O ATOM 50 CB SER A 4 9.529 -11.534 8.582 1.00 0.00 C ATOM 51 OG SER A 4 9.880 -10.535 9.551 1.00 0.00 O ATOM 0 H SER A 4 11.694 -10.946 7.307 1.00 0.00 H new ATOM 0 HA SER A 4 9.160 -11.771 6.487 1.00 0.00 H new ATOM 0 HB2 SER A 4 8.523 -11.898 8.789 1.00 0.00 H new ATOM 0 HB3 SER A 4 10.203 -12.385 8.682 1.00 0.00 H new ATOM 0 HG SER A 4 10.688 -10.064 9.257 1.00 0.00 H new ATOM 57 N SER A 5 9.428 -8.563 7.399 1.00 0.00 N ATOM 58 CA SER A 5 8.710 -7.292 7.348 1.00 0.00 C ATOM 59 C SER A 5 8.410 -6.930 5.912 1.00 0.00 C ATOM 60 O SER A 5 7.291 -6.531 5.630 1.00 0.00 O ATOM 61 CB SER A 5 9.514 -6.133 7.998 1.00 0.00 C ATOM 62 OG SER A 5 9.694 -6.337 9.410 1.00 0.00 O ATOM 0 H SER A 5 10.396 -8.501 7.713 1.00 0.00 H new ATOM 0 HA SER A 5 7.787 -7.424 7.913 1.00 0.00 H new ATOM 0 HB2 SER A 5 10.488 -6.050 7.515 1.00 0.00 H new ATOM 0 HB3 SER A 5 8.994 -5.190 7.830 1.00 0.00 H new ATOM 0 HG SER A 5 10.205 -5.590 9.786 1.00 0.00 H new ATOM 68 N PHE A 6 9.391 -7.054 4.988 1.00 0.00 N ATOM 69 CA PHE A 6 9.141 -6.659 3.603 1.00 0.00 C ATOM 70 C PHE A 6 8.105 -7.587 3.014 1.00 0.00 C ATOM 71 O PHE A 6 7.053 -7.113 2.619 1.00 0.00 O ATOM 72 CB PHE A 6 10.412 -6.628 2.706 1.00 0.00 C ATOM 73 CG PHE A 6 11.106 -5.258 2.789 1.00 0.00 C ATOM 74 CD1 PHE A 6 11.702 -4.838 3.984 1.00 0.00 C ATOM 75 CD2 PHE A 6 11.142 -4.408 1.676 1.00 0.00 C ATOM 76 CE1 PHE A 6 12.311 -3.583 4.072 1.00 0.00 C ATOM 77 CE2 PHE A 6 11.751 -3.153 1.760 1.00 0.00 C ATOM 78 CZ PHE A 6 12.334 -2.737 2.959 1.00 0.00 C ATOM 0 H PHE A 6 10.327 -7.412 5.176 1.00 0.00 H new ATOM 0 HA PHE A 6 8.782 -5.630 3.626 1.00 0.00 H new ATOM 0 HB2 PHE A 6 11.103 -7.410 3.020 1.00 0.00 H new ATOM 0 HB3 PHE A 6 10.138 -6.840 1.672 1.00 0.00 H new ATOM 0 HD1 PHE A 6 11.691 -5.489 4.845 1.00 0.00 H new ATOM 0 HD2 PHE A 6 10.695 -4.725 0.745 1.00 0.00 H new ATOM 0 HE1 PHE A 6 12.764 -3.267 5.000 1.00 0.00 H new ATOM 0 HE2 PHE A 6 11.771 -2.504 0.897 1.00 0.00 H new ATOM 0 HZ PHE A 6 12.801 -1.765 3.026 1.00 0.00 H new ATOM 88 N LYS A 7 8.359 -8.911 2.935 1.00 0.00 N ATOM 89 CA LYS A 7 7.357 -9.789 2.330 1.00 0.00 C ATOM 90 C LYS A 7 6.033 -9.622 3.043 1.00 0.00 C ATOM 91 O LYS A 7 5.008 -9.770 2.401 1.00 0.00 O ATOM 92 CB LYS A 7 7.809 -11.276 2.249 1.00 0.00 C ATOM 93 CG LYS A 7 7.762 -12.034 3.608 1.00 0.00 C ATOM 94 CD LYS A 7 6.406 -12.752 3.864 1.00 0.00 C ATOM 95 CE LYS A 7 6.386 -13.451 5.251 1.00 0.00 C ATOM 96 NZ LYS A 7 5.118 -14.188 5.462 1.00 0.00 N ATOM 0 H LYS A 7 9.207 -9.370 3.267 1.00 0.00 H new ATOM 0 HA LYS A 7 7.232 -9.483 1.291 1.00 0.00 H new ATOM 0 HB2 LYS A 7 7.174 -11.798 1.533 1.00 0.00 H new ATOM 0 HB3 LYS A 7 8.827 -11.314 1.860 1.00 0.00 H new ATOM 0 HG2 LYS A 7 8.566 -12.770 3.634 1.00 0.00 H new ATOM 0 HG3 LYS A 7 7.950 -11.328 4.417 1.00 0.00 H new ATOM 0 HD2 LYS A 7 5.593 -12.028 3.808 1.00 0.00 H new ATOM 0 HD3 LYS A 7 6.230 -13.489 3.081 1.00 0.00 H new ATOM 0 HE2 LYS A 7 7.227 -14.140 5.326 1.00 0.00 H new ATOM 0 HE3 LYS A 7 6.513 -12.707 6.038 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 5.133 -14.645 6.396 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 4.319 -13.524 5.414 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 5.011 -14.913 4.724 1.00 0.00 H new ATOM 110 N GLY A 8 6.006 -9.305 4.358 1.00 0.00 N ATOM 111 CA GLY A 8 4.724 -9.092 5.023 1.00 0.00 C ATOM 112 C GLY A 8 4.036 -7.849 4.506 1.00 0.00 C ATOM 113 O GLY A 8 2.834 -7.888 4.300 1.00 0.00 O ATOM 0 H GLY A 8 6.829 -9.197 4.951 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.082 -9.958 4.865 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.880 -9.003 6.098 1.00 0.00 H new ATOM 117 N VAL A 9 4.781 -6.733 4.318 1.00 0.00 N ATOM 118 CA VAL A 9 4.168 -5.458 3.934 1.00 0.00 C ATOM 119 C VAL A 9 4.398 -5.178 2.463 1.00 0.00 C ATOM 120 O VAL A 9 3.437 -5.033 1.723 1.00 0.00 O ATOM 121 CB VAL A 9 4.735 -4.314 4.831 1.00 0.00 C ATOM 122 CG1 VAL A 9 4.164 -2.930 4.414 1.00 0.00 C ATOM 123 CG2 VAL A 9 4.428 -4.597 6.329 1.00 0.00 C ATOM 0 H VAL A 9 5.795 -6.699 4.427 1.00 0.00 H new ATOM 0 HA VAL A 9 3.090 -5.514 4.089 1.00 0.00 H new ATOM 0 HB VAL A 9 5.816 -4.285 4.691 1.00 0.00 H new ATOM 0 HG11 VAL A 9 4.579 -2.156 5.059 1.00 0.00 H new ATOM 0 HG12 VAL A 9 4.433 -2.722 3.378 1.00 0.00 H new ATOM 0 HG13 VAL A 9 3.078 -2.940 4.512 1.00 0.00 H new ATOM 0 HG21 VAL A 9 4.830 -3.790 6.942 1.00 0.00 H new ATOM 0 HG22 VAL A 9 3.349 -4.660 6.474 1.00 0.00 H new ATOM 0 HG23 VAL A 9 4.889 -5.540 6.623 1.00 0.00 H new ATOM 133 N ALA A 10 5.672 -5.083 2.020 1.00 0.00 N ATOM 134 CA ALA A 10 5.963 -4.703 0.640 1.00 0.00 C ATOM 135 C ALA A 10 5.291 -5.592 -0.385 1.00 0.00 C ATOM 136 O ALA A 10 5.038 -5.103 -1.474 1.00 0.00 O ATOM 137 CB ALA A 10 7.489 -4.723 0.359 1.00 0.00 C ATOM 0 H ALA A 10 6.495 -5.263 2.595 1.00 0.00 H new ATOM 0 HA ALA A 10 5.564 -3.694 0.538 1.00 0.00 H new ATOM 0 HB1 ALA A 10 7.672 -4.436 -0.676 1.00 0.00 H new ATOM 0 HB2 ALA A 10 7.991 -4.021 1.025 1.00 0.00 H new ATOM 0 HB3 ALA A 10 7.878 -5.727 0.531 1.00 0.00 H new ATOM 143 N LYS A 11 5.005 -6.883 -0.091 1.00 0.00 N ATOM 144 CA LYS A 11 4.426 -7.753 -1.119 1.00 0.00 C ATOM 145 C LYS A 11 3.286 -7.105 -1.877 1.00 0.00 C ATOM 146 O LYS A 11 3.209 -7.315 -3.077 1.00 0.00 O ATOM 147 CB LYS A 11 3.949 -9.133 -0.579 1.00 0.00 C ATOM 148 CG LYS A 11 2.796 -9.033 0.460 1.00 0.00 C ATOM 149 CD LYS A 11 2.333 -10.441 0.930 1.00 0.00 C ATOM 150 CE LYS A 11 1.407 -10.382 2.178 1.00 0.00 C ATOM 151 NZ LYS A 11 0.211 -9.530 1.985 1.00 0.00 N ATOM 0 H LYS A 11 5.161 -7.324 0.815 1.00 0.00 H new ATOM 0 HA LYS A 11 5.257 -7.922 -1.804 1.00 0.00 H new ATOM 0 HB2 LYS A 11 3.619 -9.747 -1.417 1.00 0.00 H new ATOM 0 HB3 LYS A 11 4.795 -9.646 -0.122 1.00 0.00 H new ATOM 0 HG2 LYS A 11 3.128 -8.452 1.320 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.953 -8.499 0.021 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.806 -10.937 0.115 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.208 -11.049 1.160 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.087 -11.393 2.431 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.978 -10.006 3.027 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.362 -9.534 2.853 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.509 -8.557 1.772 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.355 -9.900 1.195 1.00 0.00 H new ATOM 165 N GLY A 12 2.401 -6.323 -1.210 1.00 0.00 N ATOM 166 CA GLY A 12 1.265 -5.711 -1.904 1.00 0.00 C ATOM 167 C GLY A 12 1.460 -4.219 -2.016 1.00 0.00 C ATOM 168 O GLY A 12 0.500 -3.481 -1.856 1.00 0.00 O ATOM 0 H GLY A 12 2.458 -6.111 -0.214 1.00 0.00 H new ATOM 0 HA2 GLY A 12 1.160 -6.146 -2.898 1.00 0.00 H new ATOM 0 HA3 GLY A 12 0.343 -5.924 -1.364 1.00 0.00 H new ATOM 172 N VAL A 13 2.700 -3.756 -2.297 1.00 0.00 N ATOM 173 CA VAL A 13 2.942 -2.316 -2.364 1.00 0.00 C ATOM 174 C VAL A 13 2.276 -1.709 -3.578 1.00 0.00 C ATOM 175 O VAL A 13 1.828 -0.580 -3.474 1.00 0.00 O ATOM 176 CB VAL A 13 4.459 -1.950 -2.316 1.00 0.00 C ATOM 177 CG1 VAL A 13 5.205 -2.297 -3.634 1.00 0.00 C ATOM 178 CG2 VAL A 13 4.667 -0.449 -1.971 1.00 0.00 C ATOM 0 H VAL A 13 3.515 -4.343 -2.474 1.00 0.00 H new ATOM 0 HA VAL A 13 2.492 -1.886 -1.469 1.00 0.00 H new ATOM 0 HB VAL A 13 4.890 -2.562 -1.524 1.00 0.00 H new ATOM 0 HG11 VAL A 13 6.255 -2.020 -3.541 1.00 0.00 H new ATOM 0 HG12 VAL A 13 5.127 -3.367 -3.825 1.00 0.00 H new ATOM 0 HG13 VAL A 13 4.757 -1.747 -4.461 1.00 0.00 H new ATOM 0 HG21 VAL A 13 5.734 -0.226 -1.945 1.00 0.00 H new ATOM 0 HG22 VAL A 13 4.185 0.169 -2.729 1.00 0.00 H new ATOM 0 HG23 VAL A 13 4.228 -0.235 -0.996 1.00 0.00 H new ATOM 188 N ALA A 14 2.208 -2.414 -4.733 1.00 0.00 N ATOM 189 CA ALA A 14 1.734 -1.782 -5.967 1.00 0.00 C ATOM 190 C ALA A 14 0.535 -0.881 -5.746 1.00 0.00 C ATOM 191 O ALA A 14 0.662 0.316 -5.956 1.00 0.00 O ATOM 192 CB ALA A 14 1.429 -2.828 -7.074 1.00 0.00 C ATOM 0 H ALA A 14 2.470 -3.395 -4.827 1.00 0.00 H new ATOM 0 HA ALA A 14 2.555 -1.151 -6.307 1.00 0.00 H new ATOM 0 HB1 ALA A 14 1.080 -2.317 -7.971 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.335 -3.389 -7.304 1.00 0.00 H new ATOM 0 HB3 ALA A 14 0.657 -3.514 -6.724 1.00 0.00 H new ATOM 198 N LYS A 15 -0.634 -1.411 -5.317 1.00 0.00 N ATOM 199 CA LYS A 15 -1.779 -0.536 -5.057 1.00 0.00 C ATOM 200 C LYS A 15 -1.571 0.197 -3.753 1.00 0.00 C ATOM 201 O LYS A 15 -1.739 1.405 -3.727 1.00 0.00 O ATOM 202 CB LYS A 15 -3.136 -1.291 -4.950 1.00 0.00 C ATOM 203 CG LYS A 15 -3.719 -1.669 -6.339 1.00 0.00 C ATOM 204 CD LYS A 15 -5.084 -2.399 -6.188 1.00 0.00 C ATOM 205 CE LYS A 15 -5.798 -2.579 -7.555 1.00 0.00 C ATOM 206 NZ LYS A 15 -7.079 -3.308 -7.405 1.00 0.00 N ATOM 0 H LYS A 15 -0.798 -2.404 -5.151 1.00 0.00 H new ATOM 0 HA LYS A 15 -1.833 0.140 -5.911 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -2.998 -2.196 -4.359 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -3.853 -0.668 -4.416 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -3.848 -0.769 -6.941 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -3.016 -2.310 -6.871 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -4.925 -3.375 -5.730 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -5.727 -1.832 -5.515 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -5.984 -1.602 -8.001 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -5.146 -3.123 -8.239 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -7.531 -3.411 -8.336 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -6.898 -4.249 -7.002 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -7.709 -2.776 -6.772 1.00 0.00 H new ATOM 220 N ASP A 16 -1.236 -0.523 -2.658 1.00 0.00 N ATOM 221 CA ASP A 16 -1.226 0.109 -1.339 1.00 0.00 C ATOM 222 C ASP A 16 -0.464 1.416 -1.331 1.00 0.00 C ATOM 223 O ASP A 16 -0.897 2.333 -0.652 1.00 0.00 O ATOM 224 CB ASP A 16 -0.625 -0.829 -0.260 1.00 0.00 C ATOM 225 CG ASP A 16 -0.820 -0.235 1.110 1.00 0.00 C ATOM 226 OD1 ASP A 16 -1.999 -0.170 1.551 1.00 0.00 O ATOM 227 OD2 ASP A 16 0.189 0.167 1.750 1.00 0.00 O ATOM 0 H ASP A 16 -0.978 -1.510 -2.668 1.00 0.00 H new ATOM 0 HA ASP A 16 -2.270 0.313 -1.102 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -1.102 -1.808 -0.312 1.00 0.00 H new ATOM 0 HB3 ASP A 16 0.437 -0.982 -0.451 1.00 0.00 H new ATOM 232 N LEU A 17 0.661 1.522 -2.075 1.00 0.00 N ATOM 233 CA LEU A 17 1.429 2.771 -2.094 1.00 0.00 C ATOM 234 C LEU A 17 0.470 3.917 -2.342 1.00 0.00 C ATOM 235 O LEU A 17 0.430 4.856 -1.563 1.00 0.00 O ATOM 236 CB LEU A 17 2.566 2.815 -3.170 1.00 0.00 C ATOM 237 CG LEU A 17 3.951 3.262 -2.610 1.00 0.00 C ATOM 238 CD1 LEU A 17 5.048 3.147 -3.706 1.00 0.00 C ATOM 239 CD2 LEU A 17 3.902 4.719 -2.080 1.00 0.00 C ATOM 0 H LEU A 17 1.043 0.774 -2.654 1.00 0.00 H new ATOM 0 HA LEU A 17 1.926 2.848 -1.127 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.668 1.826 -3.617 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.271 3.496 -3.968 1.00 0.00 H new ATOM 0 HG LEU A 17 4.197 2.598 -1.781 1.00 0.00 H new ATOM 0 HD11 LEU A 17 6.007 3.463 -3.296 1.00 0.00 H new ATOM 0 HD12 LEU A 17 5.120 2.112 -4.041 1.00 0.00 H new ATOM 0 HD13 LEU A 17 4.787 3.785 -4.551 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.883 5.000 -1.697 1.00 0.00 H new ATOM 0 HD22 LEU A 17 3.623 5.392 -2.891 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.166 4.790 -1.280 1.00 0.00 H new ATOM 251 N ALA A 18 -0.320 3.830 -3.437 1.00 0.00 N ATOM 252 CA ALA A 18 -1.310 4.868 -3.715 1.00 0.00 C ATOM 253 C ALA A 18 -2.381 4.838 -2.649 1.00 0.00 C ATOM 254 O ALA A 18 -2.772 5.892 -2.173 1.00 0.00 O ATOM 255 CB ALA A 18 -1.957 4.670 -5.110 1.00 0.00 C ATOM 0 H ALA A 18 -0.286 3.071 -4.118 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.805 5.834 -3.710 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -2.689 5.458 -5.287 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.185 4.713 -5.878 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -2.452 3.700 -5.147 1.00 0.00 H new ATOM 261 N GLY A 19 -2.867 3.644 -2.244 1.00 0.00 N ATOM 262 CA GLY A 19 -3.873 3.584 -1.186 1.00 0.00 C ATOM 263 C GLY A 19 -3.481 4.357 0.055 1.00 0.00 C ATOM 264 O GLY A 19 -4.383 4.766 0.768 1.00 0.00 O ATOM 0 H GLY A 19 -2.584 2.741 -2.625 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -4.816 3.976 -1.568 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.046 2.542 -0.917 1.00 0.00 H new ATOM 268 N LYS A 20 -2.173 4.558 0.349 1.00 0.00 N ATOM 269 CA LYS A 20 -1.773 5.325 1.531 1.00 0.00 C ATOM 270 C LYS A 20 -1.424 6.753 1.164 1.00 0.00 C ATOM 271 O LYS A 20 -2.018 7.658 1.730 1.00 0.00 O ATOM 272 CB LYS A 20 -0.589 4.640 2.265 1.00 0.00 C ATOM 273 CG LYS A 20 -0.927 3.207 2.772 1.00 0.00 C ATOM 274 CD LYS A 20 -2.126 3.162 3.763 1.00 0.00 C ATOM 275 CE LYS A 20 -2.222 1.801 4.505 1.00 0.00 C ATOM 276 NZ LYS A 20 -3.421 1.737 5.372 1.00 0.00 N ATOM 0 H LYS A 20 -1.398 4.203 -0.211 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.624 5.352 2.212 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.266 4.588 1.591 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.290 5.257 3.112 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.151 2.571 1.915 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.048 2.787 3.260 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.023 3.965 4.493 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -3.053 3.343 3.218 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -2.255 0.990 3.777 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.327 1.651 5.109 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -3.453 0.815 5.852 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -3.377 2.496 6.082 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -4.276 1.855 4.792 1.00 0.00 H new ATOM 290 N LEU A 21 -0.473 7.009 0.235 1.00 0.00 N ATOM 291 CA LEU A 21 -0.138 8.398 -0.083 1.00 0.00 C ATOM 292 C LEU A 21 -1.373 9.092 -0.611 1.00 0.00 C ATOM 293 O LEU A 21 -1.653 10.202 -0.186 1.00 0.00 O ATOM 294 CB LEU A 21 0.982 8.563 -1.148 1.00 0.00 C ATOM 295 CG LEU A 21 2.382 8.024 -0.725 1.00 0.00 C ATOM 296 CD1 LEU A 21 3.391 8.254 -1.887 1.00 0.00 C ATOM 297 CD2 LEU A 21 2.927 8.689 0.571 1.00 0.00 C ATOM 0 H LEU A 21 0.049 6.301 -0.281 1.00 0.00 H new ATOM 0 HA LEU A 21 0.231 8.834 0.845 1.00 0.00 H new ATOM 0 HB2 LEU A 21 0.673 8.051 -2.060 1.00 0.00 H new ATOM 0 HB3 LEU A 21 1.076 9.621 -1.393 1.00 0.00 H new ATOM 0 HG LEU A 21 2.266 6.961 -0.512 1.00 0.00 H new ATOM 0 HD11 LEU A 21 4.372 7.879 -1.596 1.00 0.00 H new ATOM 0 HD12 LEU A 21 3.049 7.725 -2.776 1.00 0.00 H new ATOM 0 HD13 LEU A 21 3.460 9.320 -2.103 1.00 0.00 H new ATOM 0 HD21 LEU A 21 3.904 8.270 0.811 1.00 0.00 H new ATOM 0 HD22 LEU A 21 3.021 9.764 0.417 1.00 0.00 H new ATOM 0 HD23 LEU A 21 2.238 8.499 1.394 1.00 0.00 H new ATOM 309 N LEU A 22 -2.118 8.438 -1.531 1.00 0.00 N ATOM 310 CA LEU A 22 -3.338 9.030 -2.073 1.00 0.00 C ATOM 311 C LEU A 22 -4.525 8.430 -1.355 1.00 0.00 C ATOM 312 O LEU A 22 -5.492 8.067 -2.004 1.00 0.00 O ATOM 313 CB LEU A 22 -3.392 8.799 -3.611 1.00 0.00 C ATOM 314 CG LEU A 22 -2.086 9.200 -4.361 1.00 0.00 C ATOM 315 CD1 LEU A 22 -2.258 8.945 -5.886 1.00 0.00 C ATOM 316 CD2 LEU A 22 -1.696 10.683 -4.111 1.00 0.00 C ATOM 0 H LEU A 22 -1.891 7.515 -1.902 1.00 0.00 H new ATOM 0 HA LEU A 22 -3.355 10.108 -1.912 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -3.599 7.746 -3.802 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -4.225 9.368 -4.024 1.00 0.00 H new ATOM 0 HG LEU A 22 -1.278 8.582 -3.969 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.343 9.226 -6.407 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -2.463 7.888 -6.057 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -3.089 9.541 -6.263 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -0.780 10.915 -4.654 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -2.498 11.334 -4.458 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -1.536 10.842 -3.045 1.00 0.00 H new ATOM 328 N GLU A 23 -4.487 8.319 -0.006 1.00 0.00 N ATOM 329 CA GLU A 23 -5.637 7.763 0.704 1.00 0.00 C ATOM 330 C GLU A 23 -6.823 8.661 0.451 1.00 0.00 C ATOM 331 O GLU A 23 -7.883 8.160 0.115 1.00 0.00 O ATOM 332 CB GLU A 23 -5.382 7.621 2.230 1.00 0.00 C ATOM 333 CG GLU A 23 -6.547 6.902 2.957 1.00 0.00 C ATOM 334 CD GLU A 23 -6.235 6.781 4.428 1.00 0.00 C ATOM 335 OE1 GLU A 23 -5.424 5.886 4.791 1.00 0.00 O ATOM 336 OE2 GLU A 23 -6.794 7.578 5.230 1.00 0.00 O ATOM 0 H GLU A 23 -3.702 8.597 0.583 1.00 0.00 H new ATOM 0 HA GLU A 23 -5.825 6.757 0.330 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -4.458 7.066 2.392 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -5.240 8.610 2.666 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -7.474 7.459 2.817 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -6.701 5.913 2.526 1.00 0.00 H new ATOM 343 N THR A 24 -6.641 9.994 0.595 1.00 0.00 N ATOM 344 CA THR A 24 -7.741 10.936 0.382 1.00 0.00 C ATOM 345 C THR A 24 -8.569 10.671 -0.858 1.00 0.00 C ATOM 346 O THR A 24 -9.730 11.049 -0.838 1.00 0.00 O ATOM 347 CB THR A 24 -7.227 12.403 0.324 1.00 0.00 C ATOM 348 OG1 THR A 24 -8.368 13.279 0.281 1.00 0.00 O ATOM 349 CG2 THR A 24 -6.315 12.650 -0.909 1.00 0.00 C ATOM 0 H THR A 24 -5.754 10.427 0.854 1.00 0.00 H new ATOM 0 HA THR A 24 -8.390 10.785 1.244 1.00 0.00 H new ATOM 0 HB THR A 24 -6.623 12.601 1.210 1.00 0.00 H new ATOM 0 HG1 THR A 24 -9.169 12.762 0.055 1.00 0.00 H new ATOM 0 HG21 THR A 24 -5.978 13.687 -0.911 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.451 11.988 -0.861 1.00 0.00 H new ATOM 0 HG23 THR A 24 -6.875 12.449 -1.822 1.00 0.00 H new ATOM 357 N LEU A 25 -8.013 10.049 -1.931 1.00 0.00 N ATOM 358 CA LEU A 25 -8.785 9.821 -3.160 1.00 0.00 C ATOM 359 C LEU A 25 -8.663 8.402 -3.689 1.00 0.00 C ATOM 360 O LEU A 25 -9.692 7.821 -3.999 1.00 0.00 O ATOM 361 CB LEU A 25 -8.493 10.945 -4.201 1.00 0.00 C ATOM 362 CG LEU A 25 -7.046 10.996 -4.784 1.00 0.00 C ATOM 363 CD1 LEU A 25 -6.887 10.100 -6.047 1.00 0.00 C ATOM 364 CD2 LEU A 25 -6.653 12.453 -5.168 1.00 0.00 C ATOM 0 H LEU A 25 -7.053 9.706 -1.962 1.00 0.00 H new ATOM 0 HA LEU A 25 -9.846 9.899 -2.920 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -9.191 10.831 -5.030 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -8.707 11.906 -3.734 1.00 0.00 H new ATOM 0 HG LEU A 25 -6.389 10.621 -3.999 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -5.864 10.169 -6.416 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -7.111 9.065 -5.789 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -7.575 10.438 -6.822 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -5.641 12.462 -5.572 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -7.347 12.831 -5.919 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -6.696 13.087 -4.282 1.00 0.00 H new ATOM 376 N LYS A 26 -7.462 7.789 -3.816 1.00 0.00 N ATOM 377 CA LYS A 26 -7.395 6.431 -4.358 1.00 0.00 C ATOM 378 C LYS A 26 -8.167 5.511 -3.444 1.00 0.00 C ATOM 379 O LYS A 26 -9.035 4.797 -3.922 1.00 0.00 O ATOM 380 CB LYS A 26 -5.928 5.929 -4.511 1.00 0.00 C ATOM 381 CG LYS A 26 -5.770 4.463 -5.024 1.00 0.00 C ATOM 382 CD LYS A 26 -5.556 4.319 -6.561 1.00 0.00 C ATOM 383 CE LYS A 26 -6.752 4.734 -7.464 1.00 0.00 C ATOM 384 NZ LYS A 26 -7.977 3.943 -7.205 1.00 0.00 N ATOM 0 H LYS A 26 -6.565 8.201 -3.559 1.00 0.00 H new ATOM 0 HA LYS A 26 -7.832 6.436 -5.356 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.404 6.594 -5.198 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.431 6.013 -3.545 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.925 4.004 -4.511 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -6.659 3.898 -4.742 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -4.690 4.917 -6.844 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -5.309 3.279 -6.776 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -6.969 5.791 -7.307 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -6.467 4.619 -8.510 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -8.738 4.265 -7.836 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -7.784 2.936 -7.381 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -8.270 4.071 -6.215 1.00 0.00 H new ATOM 398 N CYS A 27 -7.864 5.513 -2.126 1.00 0.00 N ATOM 399 CA CYS A 27 -8.529 4.568 -1.233 1.00 0.00 C ATOM 400 C CYS A 27 -10.025 4.761 -1.262 1.00 0.00 C ATOM 401 O CYS A 27 -10.736 3.772 -1.205 1.00 0.00 O ATOM 402 CB CYS A 27 -8.058 4.690 0.236 1.00 0.00 C ATOM 403 SG CYS A 27 -8.863 3.414 1.258 1.00 0.00 S ATOM 0 H CYS A 27 -7.190 6.136 -1.681 1.00 0.00 H new ATOM 0 HA CYS A 27 -8.260 3.578 -1.602 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -6.975 4.580 0.289 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -8.297 5.681 0.622 1.00 0.00 H new ATOM 408 N LYS A 28 -10.532 6.012 -1.345 1.00 0.00 N ATOM 409 CA LYS A 28 -11.983 6.200 -1.384 1.00 0.00 C ATOM 410 C LYS A 28 -12.513 5.600 -2.668 1.00 0.00 C ATOM 411 O LYS A 28 -13.532 4.929 -2.629 1.00 0.00 O ATOM 412 CB LYS A 28 -12.422 7.692 -1.310 1.00 0.00 C ATOM 413 CG LYS A 28 -12.407 8.275 0.135 1.00 0.00 C ATOM 414 CD LYS A 28 -11.003 8.240 0.794 1.00 0.00 C ATOM 415 CE LYS A 28 -10.928 9.022 2.136 1.00 0.00 C ATOM 416 NZ LYS A 28 -11.830 8.480 3.179 1.00 0.00 N ATOM 0 H LYS A 28 -9.978 6.868 -1.384 1.00 0.00 H new ATOM 0 HA LYS A 28 -12.392 5.707 -0.502 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -11.762 8.288 -1.940 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -13.427 7.787 -1.721 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -12.763 9.305 0.108 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -13.106 7.712 0.754 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -10.719 7.203 0.971 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -10.274 8.656 0.099 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -9.902 9.000 2.505 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -11.180 10.067 1.955 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -11.734 9.043 4.048 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -12.814 8.525 2.845 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -11.576 7.491 3.378 1.00 0.00 H new ATOM 430 N ILE A 29 -11.840 5.836 -3.818 1.00 0.00 N ATOM 431 CA ILE A 29 -12.366 5.337 -5.089 1.00 0.00 C ATOM 432 C ILE A 29 -12.419 3.825 -5.042 1.00 0.00 C ATOM 433 O ILE A 29 -13.505 3.272 -5.131 1.00 0.00 O ATOM 434 CB ILE A 29 -11.554 5.875 -6.311 1.00 0.00 C ATOM 435 CG1 ILE A 29 -11.795 7.410 -6.478 1.00 0.00 C ATOM 436 CG2 ILE A 29 -11.926 5.100 -7.608 1.00 0.00 C ATOM 437 CD1 ILE A 29 -10.720 8.115 -7.350 1.00 0.00 C ATOM 0 H ILE A 29 -10.962 6.352 -3.884 1.00 0.00 H new ATOM 0 HA ILE A 29 -13.379 5.713 -5.230 1.00 0.00 H new ATOM 0 HB ILE A 29 -10.492 5.712 -6.127 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -12.776 7.569 -6.926 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -11.815 7.876 -5.493 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -11.348 5.492 -8.445 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -11.701 4.042 -7.476 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -12.990 5.222 -7.813 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -10.950 9.178 -7.423 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -9.739 7.987 -6.892 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -10.715 7.675 -8.347 1.00 0.00 H new ATOM 449 N THR A 30 -11.267 3.130 -4.909 1.00 0.00 N ATOM 450 CA THR A 30 -11.292 1.665 -4.910 1.00 0.00 C ATOM 451 C THR A 30 -11.923 1.104 -3.655 1.00 0.00 C ATOM 452 O THR A 30 -12.336 -0.045 -3.682 1.00 0.00 O ATOM 453 CB THR A 30 -9.888 1.030 -5.119 1.00 0.00 C ATOM 454 OG1 THR A 30 -10.069 -0.368 -5.415 1.00 0.00 O ATOM 455 CG2 THR A 30 -8.963 1.181 -3.881 1.00 0.00 C ATOM 0 H THR A 30 -10.343 3.549 -4.804 1.00 0.00 H new ATOM 0 HA THR A 30 -11.910 1.394 -5.766 1.00 0.00 H new ATOM 0 HB THR A 30 -9.399 1.555 -5.939 1.00 0.00 H new ATOM 0 HG1 THR A 30 -10.887 -0.691 -4.983 1.00 0.00 H new ATOM 0 HG21 THR A 30 -7.998 0.718 -4.089 1.00 0.00 H new ATOM 0 HG22 THR A 30 -8.818 2.239 -3.662 1.00 0.00 H new ATOM 0 HG23 THR A 30 -9.422 0.692 -3.022 1.00 0.00 H new ATOM 463 N GLY A 31 -12.000 1.872 -2.544 1.00 0.00 N ATOM 464 CA GLY A 31 -12.513 1.312 -1.296 1.00 0.00 C ATOM 465 C GLY A 31 -11.446 0.431 -0.693 1.00 0.00 C ATOM 466 O GLY A 31 -11.718 -0.726 -0.414 1.00 0.00 O ATOM 0 H GLY A 31 -11.720 2.852 -2.495 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -12.781 2.111 -0.604 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -13.419 0.736 -1.483 1.00 0.00 H new ATOM 470 N CYS A 32 -10.217 0.965 -0.494 1.00 0.00 N ATOM 471 CA CYS A 32 -9.136 0.140 0.040 1.00 0.00 C ATOM 472 C CYS A 32 -9.477 -0.284 1.445 1.00 0.00 C ATOM 473 O CYS A 32 -9.707 -1.450 1.717 1.00 0.00 O ATOM 474 CB CYS A 32 -7.741 0.829 0.028 1.00 0.00 C ATOM 475 SG CYS A 32 -7.446 1.966 1.427 1.00 0.00 S ATOM 0 H CYS A 32 -9.965 1.934 -0.692 1.00 0.00 H new ATOM 0 HA CYS A 32 -9.053 -0.721 -0.623 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -6.969 0.059 0.033 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -7.632 1.384 -0.904 1.00 0.00 H new TER 480 CYS A 32