USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 210 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+ -140:sc= 0.0351 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 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 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 70:sc= 0.848 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.126 -0.600 -0.469 1.00 32.53 N ATOM 2 CA GLY A 1 1.835 -0.462 -1.727 1.00 53.24 C ATOM 3 C GLY A 1 0.921 -0.613 -2.927 1.00 52.22 C ATOM 4 O GLY A 1 -0.271 -0.312 -2.850 1.00 23.02 O ATOM 0 H1 GLY A 1 1.488 0.098 0.212 1.00 32.53 H new ATOM 0 H2 GLY A 1 0.110 -0.439 -0.623 1.00 32.53 H new ATOM 0 H3 GLY A 1 1.271 -1.558 -0.092 1.00 32.53 H new ATOM 0 HA2 GLY A 1 2.318 0.514 -1.763 1.00 53.24 H new ATOM 0 HA3 GLY A 1 2.625 -1.211 -1.779 1.00 53.24 H new ATOM 8 N ILE A 2 1.479 -1.078 -4.040 1.00 3.05 N ATOM 9 CA ILE A 2 0.706 -1.267 -5.261 1.00 22.24 C ATOM 10 C ILE A 2 -0.453 -2.232 -5.033 1.00 42.14 C ATOM 11 O ILE A 2 -1.441 -2.214 -5.765 1.00 75.23 O ATOM 12 CB ILE A 2 1.586 -1.800 -6.407 1.00 32.00 C ATOM 13 CG1 ILE A 2 2.679 -0.787 -6.754 1.00 12.05 C ATOM 14 CG2 ILE A 2 0.734 -2.107 -7.629 1.00 72.24 C ATOM 15 CD1 ILE A 2 3.681 -1.301 -7.763 1.00 25.44 C ATOM 0 H ILE A 2 2.464 -1.331 -4.121 1.00 3.05 H new ATOM 0 HA ILE A 2 0.312 -0.290 -5.541 1.00 22.24 H new ATOM 0 HB ILE A 2 2.064 -2.723 -6.079 1.00 32.00 H new ATOM 0 HG12 ILE A 2 2.214 0.118 -7.145 1.00 12.05 H new ATOM 0 HG13 ILE A 2 3.206 -0.506 -5.842 1.00 12.05 H new ATOM 0 HG21 ILE A 2 1.370 -2.483 -8.431 1.00 72.24 H new ATOM 0 HG22 ILE A 2 -0.011 -2.860 -7.373 1.00 72.24 H new ATOM 0 HG23 ILE A 2 0.232 -1.198 -7.960 1.00 72.24 H new ATOM 0 HD11 ILE A 2 4.426 -0.530 -7.961 1.00 25.44 H new ATOM 0 HD12 ILE A 2 4.174 -2.189 -7.367 1.00 25.44 H new ATOM 0 HD13 ILE A 2 3.167 -1.555 -8.690 1.00 25.44 H new ATOM 27 N GLY A 3 -0.324 -3.073 -4.012 1.00 31.03 N ATOM 28 CA GLY A 3 -1.369 -4.033 -3.705 1.00 3.53 C ATOM 29 C GLY A 3 -2.738 -3.389 -3.614 1.00 33.33 C ATOM 30 O GLY A 3 -3.754 -4.031 -3.883 1.00 64.42 O ATOM 0 H GLY A 3 0.485 -3.107 -3.392 1.00 31.03 H new ATOM 0 HA2 GLY A 3 -1.385 -4.806 -4.473 1.00 3.53 H new ATOM 0 HA3 GLY A 3 -1.139 -4.526 -2.761 1.00 3.53 H new ATOM 34 N LYS A 4 -2.768 -2.117 -3.231 1.00 74.20 N ATOM 35 CA LYS A 4 -4.023 -1.386 -3.104 1.00 52.51 C ATOM 36 C LYS A 4 -4.429 -0.766 -4.438 1.00 34.53 C ATOM 37 O LYS A 4 -5.616 -0.601 -4.721 1.00 11.44 O ATOM 38 CB LYS A 4 -3.895 -0.293 -2.041 1.00 2.35 C ATOM 39 CG LYS A 4 -2.836 0.748 -2.362 1.00 61.32 C ATOM 40 CD LYS A 4 -3.438 2.138 -2.480 1.00 63.13 C ATOM 41 CE LYS A 4 -3.164 2.971 -1.238 1.00 11.15 C ATOM 42 NZ LYS A 4 -2.870 4.391 -1.576 1.00 2.24 N ATOM 0 H LYS A 4 -1.937 -1.571 -3.003 1.00 74.20 H new ATOM 0 HA LYS A 4 -4.796 -2.092 -2.800 1.00 52.51 H new ATOM 0 HB2 LYS A 4 -4.858 0.204 -1.926 1.00 2.35 H new ATOM 0 HB3 LYS A 4 -3.659 -0.756 -1.083 1.00 2.35 H new ATOM 0 HG2 LYS A 4 -2.074 0.746 -1.583 1.00 61.32 H new ATOM 0 HG3 LYS A 4 -2.338 0.486 -3.295 1.00 61.32 H new ATOM 0 HD2 LYS A 4 -3.026 2.641 -3.355 1.00 63.13 H new ATOM 0 HD3 LYS A 4 -4.514 2.058 -2.636 1.00 63.13 H new ATOM 0 HE2 LYS A 4 -4.027 2.927 -0.574 1.00 11.15 H new ATOM 0 HE3 LYS A 4 -2.321 2.545 -0.694 1.00 11.15 H new ATOM 0 HZ1 LYS A 4 -2.689 4.925 -0.702 1.00 2.24 H new ATOM 0 HZ2 LYS A 4 -2.031 4.435 -2.189 1.00 2.24 H new ATOM 0 HZ3 LYS A 4 -3.684 4.805 -2.073 1.00 2.24 H new ATOM 56 N PHE A 5 -3.437 -0.428 -5.254 1.00 52.13 N ATOM 57 CA PHE A 5 -3.692 0.172 -6.559 1.00 3.32 C ATOM 58 C PHE A 5 -4.383 -0.820 -7.489 1.00 35.34 C ATOM 59 O PHE A 5 -5.313 -0.465 -8.215 1.00 4.42 O ATOM 60 CB PHE A 5 -2.381 0.650 -7.188 1.00 55.13 C ATOM 61 CG PHE A 5 -2.576 1.431 -8.456 1.00 44.33 C ATOM 62 CD1 PHE A 5 -3.817 1.955 -8.780 1.00 60.52 C ATOM 63 CD2 PHE A 5 -1.517 1.642 -9.325 1.00 3.02 C ATOM 64 CE1 PHE A 5 -3.999 2.674 -9.946 1.00 50.31 C ATOM 65 CE2 PHE A 5 -1.693 2.361 -10.492 1.00 5.22 C ATOM 66 CZ PHE A 5 -2.935 2.877 -10.803 1.00 74.15 C ATOM 0 H PHE A 5 -2.449 -0.559 -5.035 1.00 52.13 H new ATOM 0 HA PHE A 5 -4.352 1.027 -6.415 1.00 3.32 H new ATOM 0 HB2 PHE A 5 -1.846 1.269 -6.468 1.00 55.13 H new ATOM 0 HB3 PHE A 5 -1.750 -0.214 -7.396 1.00 55.13 H new ATOM 0 HD1 PHE A 5 -4.652 1.800 -8.113 1.00 60.52 H new ATOM 0 HD2 PHE A 5 -0.543 1.240 -9.087 1.00 3.02 H new ATOM 0 HE1 PHE A 5 -4.972 3.077 -10.187 1.00 50.31 H new ATOM 0 HE2 PHE A 5 -0.859 2.519 -11.160 1.00 5.22 H new ATOM 0 HZ PHE A 5 -3.075 3.439 -11.715 1.00 74.15 H new ATOM 76 N LEU A 6 -3.924 -2.066 -7.461 1.00 62.42 N ATOM 77 CA LEU A 6 -4.497 -3.112 -8.301 1.00 71.05 C ATOM 78 C LEU A 6 -5.756 -3.692 -7.666 1.00 34.23 C ATOM 79 O LEU A 6 -6.657 -4.162 -8.362 1.00 2.21 O ATOM 80 CB LEU A 6 -3.473 -4.223 -8.537 1.00 64.21 C ATOM 81 CG LEU A 6 -2.447 -3.968 -9.642 1.00 52.53 C ATOM 82 CD1 LEU A 6 -2.201 -2.476 -9.807 1.00 42.10 C ATOM 83 CD2 LEU A 6 -1.145 -4.695 -9.340 1.00 52.04 C ATOM 0 H LEU A 6 -3.156 -2.377 -6.866 1.00 62.42 H new ATOM 0 HA LEU A 6 -4.767 -2.667 -9.258 1.00 71.05 H new ATOM 0 HB2 LEU A 6 -2.937 -4.399 -7.605 1.00 64.21 H new ATOM 0 HB3 LEU A 6 -4.011 -5.141 -8.773 1.00 64.21 H new ATOM 0 HG LEU A 6 -2.847 -4.356 -10.579 1.00 52.53 H new ATOM 0 HD11 LEU A 6 -1.468 -2.313 -10.597 1.00 42.10 H new ATOM 0 HD12 LEU A 6 -3.135 -1.980 -10.071 1.00 42.10 H new ATOM 0 HD13 LEU A 6 -1.823 -2.064 -8.871 1.00 42.10 H new ATOM 0 HD21 LEU A 6 -0.427 -4.502 -10.137 1.00 52.04 H new ATOM 0 HD22 LEU A 6 -0.740 -4.338 -8.393 1.00 52.04 H new ATOM 0 HD23 LEU A 6 -1.334 -5.766 -9.273 1.00 52.04 H new ATOM 95 N LYS A 7 -5.814 -3.655 -6.339 1.00 12.42 N ATOM 96 CA LYS A 7 -6.964 -4.173 -5.608 1.00 12.04 C ATOM 97 C LYS A 7 -8.115 -3.172 -5.624 1.00 33.32 C ATOM 98 O LYS A 7 -9.285 -3.556 -5.655 1.00 42.15 O ATOM 99 CB LYS A 7 -6.574 -4.494 -4.163 1.00 43.11 C ATOM 100 CG LYS A 7 -7.723 -5.029 -3.327 1.00 13.43 C ATOM 101 CD LYS A 7 -7.515 -6.489 -2.961 1.00 51.34 C ATOM 102 CE LYS A 7 -7.493 -7.375 -4.197 1.00 55.14 C ATOM 103 NZ LYS A 7 -7.564 -8.820 -3.845 1.00 61.11 N ATOM 0 H LYS A 7 -5.077 -3.271 -5.747 1.00 12.42 H new ATOM 0 HA LYS A 7 -7.294 -5.088 -6.101 1.00 12.04 H new ATOM 0 HB2 LYS A 7 -5.767 -5.227 -4.168 1.00 43.11 H new ATOM 0 HB3 LYS A 7 -6.183 -3.592 -3.692 1.00 43.11 H new ATOM 0 HG2 LYS A 7 -7.820 -4.435 -2.418 1.00 13.43 H new ATOM 0 HG3 LYS A 7 -8.657 -4.921 -3.879 1.00 13.43 H new ATOM 0 HD2 LYS A 7 -6.577 -6.599 -2.416 1.00 51.34 H new ATOM 0 HD3 LYS A 7 -8.312 -6.815 -2.292 1.00 51.34 H new ATOM 0 HE2 LYS A 7 -8.332 -7.117 -4.844 1.00 55.14 H new ATOM 0 HE3 LYS A 7 -6.582 -7.184 -4.765 1.00 55.14 H new ATOM 0 HZ1 LYS A 7 -7.547 -9.390 -4.714 1.00 61.11 H new ATOM 0 HZ2 LYS A 7 -6.750 -9.072 -3.249 1.00 61.11 H new ATOM 0 HZ3 LYS A 7 -8.445 -9.008 -3.325 1.00 61.11 H new ATOM 117 N LYS A 8 -7.777 -1.888 -5.603 1.00 42.32 N ATOM 118 CA LYS A 8 -8.781 -0.831 -5.618 1.00 53.14 C ATOM 119 C LYS A 8 -9.212 -0.510 -7.046 1.00 41.01 C ATOM 120 O LYS A 8 -10.310 -0.003 -7.274 1.00 60.40 O ATOM 121 CB LYS A 8 -8.236 0.429 -4.943 1.00 44.54 C ATOM 122 CG LYS A 8 -9.161 1.629 -5.056 1.00 65.04 C ATOM 123 CD LYS A 8 -10.517 1.348 -4.431 1.00 43.31 C ATOM 124 CE LYS A 8 -11.652 1.694 -5.383 1.00 24.01 C ATOM 125 NZ LYS A 8 -12.379 2.921 -4.956 1.00 42.53 N ATOM 0 H LYS A 8 -6.814 -1.553 -5.575 1.00 42.32 H new ATOM 0 HA LYS A 8 -9.651 -1.184 -5.065 1.00 53.14 H new ATOM 0 HB2 LYS A 8 -8.056 0.217 -3.889 1.00 44.54 H new ATOM 0 HB3 LYS A 8 -7.273 0.681 -5.386 1.00 44.54 H new ATOM 0 HG2 LYS A 8 -8.705 2.489 -4.566 1.00 65.04 H new ATOM 0 HG3 LYS A 8 -9.291 1.892 -6.106 1.00 65.04 H new ATOM 0 HD2 LYS A 8 -10.580 0.295 -4.155 1.00 43.31 H new ATOM 0 HD3 LYS A 8 -10.622 1.925 -3.513 1.00 43.31 H new ATOM 0 HE2 LYS A 8 -11.253 1.839 -6.387 1.00 24.01 H new ATOM 0 HE3 LYS A 8 -12.350 0.858 -5.435 1.00 24.01 H new ATOM 0 HZ1 LYS A 8 -13.145 3.123 -5.630 1.00 42.53 H new ATOM 0 HZ2 LYS A 8 -12.782 2.774 -4.009 1.00 42.53 H new ATOM 0 HZ3 LYS A 8 -11.719 3.724 -4.930 1.00 42.53 H new ATOM 139 N ALA A 9 -8.340 -0.810 -8.004 1.00 14.54 N ATOM 140 CA ALA A 9 -8.633 -0.556 -9.409 1.00 65.00 C ATOM 141 C ALA A 9 -9.893 -1.292 -9.849 1.00 72.42 C ATOM 142 O ALA A 9 -10.509 -0.944 -10.857 1.00 1.43 O ATOM 143 CB ALA A 9 -7.451 -0.964 -10.276 1.00 24.53 C ATOM 0 H ALA A 9 -7.426 -1.229 -7.832 1.00 14.54 H new ATOM 0 HA ALA A 9 -8.808 0.513 -9.531 1.00 65.00 H new ATOM 0 HB1 ALA A 9 -7.683 -0.769 -11.323 1.00 24.53 H new ATOM 0 HB2 ALA A 9 -6.572 -0.389 -9.986 1.00 24.53 H new ATOM 0 HB3 ALA A 9 -7.250 -2.027 -10.141 1.00 24.53 H new ATOM 149 N LYS A 10 -10.272 -2.314 -9.088 1.00 54.53 N ATOM 150 CA LYS A 10 -11.460 -3.100 -9.399 1.00 14.12 C ATOM 151 C LYS A 10 -12.671 -2.196 -9.608 1.00 74.45 C ATOM 152 O LYS A 10 -13.277 -2.191 -10.680 1.00 73.43 O ATOM 153 CB LYS A 10 -11.744 -4.098 -8.274 1.00 74.44 C ATOM 154 CG LYS A 10 -10.647 -5.131 -8.086 1.00 64.25 C ATOM 155 CD LYS A 10 -10.739 -5.803 -6.726 1.00 54.55 C ATOM 156 CE LYS A 10 -11.314 -7.207 -6.836 1.00 41.40 C ATOM 157 NZ LYS A 10 -12.793 -7.215 -6.667 1.00 33.32 N ATOM 0 H LYS A 10 -9.773 -2.617 -8.251 1.00 54.53 H new ATOM 0 HA LYS A 10 -11.273 -3.646 -10.323 1.00 14.12 H new ATOM 0 HB2 LYS A 10 -11.881 -3.552 -7.341 1.00 74.44 H new ATOM 0 HB3 LYS A 10 -12.683 -4.611 -8.483 1.00 74.44 H new ATOM 0 HG2 LYS A 10 -10.718 -5.885 -8.870 1.00 64.25 H new ATOM 0 HG3 LYS A 10 -9.673 -4.652 -8.191 1.00 64.25 H new ATOM 0 HD2 LYS A 10 -9.748 -5.849 -6.274 1.00 54.55 H new ATOM 0 HD3 LYS A 10 -11.364 -5.203 -6.064 1.00 54.55 H new ATOM 0 HE2 LYS A 10 -11.057 -7.630 -7.807 1.00 41.40 H new ATOM 0 HE3 LYS A 10 -10.859 -7.846 -6.080 1.00 41.40 H new ATOM 0 HZ1 LYS A 10 -13.146 -8.190 -6.749 1.00 33.32 H new ATOM 0 HZ2 LYS A 10 -13.037 -6.835 -5.730 1.00 33.32 H new ATOM 0 HZ3 LYS A 10 -13.230 -6.626 -7.404 1.00 33.32 H new ATOM 171 N LYS A 11 -13.019 -1.432 -8.579 1.00 4.31 N ATOM 172 CA LYS A 11 -14.155 -0.521 -8.650 1.00 75.54 C ATOM 173 C LYS A 11 -13.749 0.809 -9.275 1.00 5.31 C ATOM 174 O LYS A 11 -14.042 1.075 -10.440 1.00 23.12 O ATOM 175 CB LYS A 11 -14.735 -0.286 -7.254 1.00 2.53 C ATOM 176 CG LYS A 11 -15.415 -1.508 -6.663 1.00 30.32 C ATOM 177 CD LYS A 11 -15.647 -1.350 -5.169 1.00 63.54 C ATOM 178 CE LYS A 11 -14.365 -1.571 -4.380 1.00 52.23 C ATOM 179 NZ LYS A 11 -14.638 -2.110 -3.019 1.00 63.33 N ATOM 0 H LYS A 11 -12.530 -1.426 -7.684 1.00 4.31 H new ATOM 0 HA LYS A 11 -14.917 -0.980 -9.280 1.00 75.54 H new ATOM 0 HB2 LYS A 11 -13.934 0.032 -6.586 1.00 2.53 H new ATOM 0 HB3 LYS A 11 -15.454 0.532 -7.302 1.00 2.53 H new ATOM 0 HG2 LYS A 11 -16.369 -1.673 -7.165 1.00 30.32 H new ATOM 0 HG3 LYS A 11 -14.802 -2.391 -6.846 1.00 30.32 H new ATOM 0 HD2 LYS A 11 -16.035 -0.352 -4.963 1.00 63.54 H new ATOM 0 HD3 LYS A 11 -16.405 -2.061 -4.840 1.00 63.54 H new ATOM 0 HE2 LYS A 11 -13.720 -2.262 -4.922 1.00 52.23 H new ATOM 0 HE3 LYS A 11 -13.823 -0.629 -4.296 1.00 52.23 H new ATOM 0 HZ1 LYS A 11 -13.740 -2.247 -2.513 1.00 63.33 H new ATOM 0 HZ2 LYS A 11 -15.233 -1.439 -2.493 1.00 63.33 H new ATOM 0 HZ3 LYS A 11 -15.132 -3.021 -3.099 1.00 63.33 H new ATOM 193 N GLY A 12 -13.070 1.643 -8.492 1.00 64.50 N ATOM 194 CA GLY A 12 -12.632 2.935 -8.987 1.00 33.13 C ATOM 195 C GLY A 12 -11.123 3.070 -9.002 1.00 24.55 C ATOM 196 O GLY A 12 -10.504 3.310 -7.964 1.00 72.12 O ATOM 0 H GLY A 12 -12.816 1.446 -7.524 1.00 64.50 H new ATOM 0 HA2 GLY A 12 -13.017 3.083 -9.996 1.00 33.13 H new ATOM 0 HA3 GLY A 12 -13.058 3.722 -8.365 1.00 33.13 H new ATOM 200 N ILE A 13 -10.528 2.913 -10.179 1.00 62.22 N ATOM 201 CA ILE A 13 -9.081 3.018 -10.324 1.00 32.22 C ATOM 202 C ILE A 13 -8.656 4.463 -10.563 1.00 30.41 C ATOM 203 O ILE A 13 -7.608 4.899 -10.089 1.00 32.04 O ATOM 204 CB ILE A 13 -8.566 2.144 -11.483 1.00 54.53 C ATOM 205 CG1 ILE A 13 -7.043 2.019 -11.418 1.00 61.35 C ATOM 206 CG2 ILE A 13 -8.999 2.730 -12.819 1.00 63.45 C ATOM 207 CD1 ILE A 13 -6.318 2.984 -12.329 1.00 44.42 C ATOM 0 H ILE A 13 -11.025 2.713 -11.047 1.00 62.22 H new ATOM 0 HA ILE A 13 -8.644 2.663 -9.391 1.00 32.22 H new ATOM 0 HB ILE A 13 -8.997 1.147 -11.388 1.00 54.53 H new ATOM 0 HG12 ILE A 13 -6.716 2.186 -10.392 1.00 61.35 H new ATOM 0 HG13 ILE A 13 -6.759 1.000 -11.681 1.00 61.35 H new ATOM 0 HG21 ILE A 13 -8.628 2.102 -13.629 1.00 63.45 H new ATOM 0 HG22 ILE A 13 -10.087 2.773 -12.862 1.00 63.45 H new ATOM 0 HG23 ILE A 13 -8.592 3.736 -12.924 1.00 63.45 H new ATOM 0 HD11 ILE A 13 -5.242 2.839 -12.231 1.00 44.42 H new ATOM 0 HD12 ILE A 13 -6.616 2.803 -13.362 1.00 44.42 H new ATOM 0 HD13 ILE A 13 -6.573 4.007 -12.052 1.00 44.42 H new ATOM 219 N GLY A 14 -9.479 5.202 -11.301 1.00 63.53 N ATOM 220 CA GLY A 14 -9.172 6.590 -11.589 1.00 43.42 C ATOM 221 C GLY A 14 -8.785 7.368 -10.347 1.00 43.10 C ATOM 222 O GLY A 14 -8.084 8.376 -10.431 1.00 42.11 O ATOM 0 H GLY A 14 -10.353 4.864 -11.704 1.00 63.53 H new ATOM 0 HA2 GLY A 14 -8.357 6.636 -12.312 1.00 43.42 H new ATOM 0 HA3 GLY A 14 -10.038 7.061 -12.054 1.00 43.42 H new ATOM 226 N ALA A 15 -9.244 6.900 -9.191 1.00 5.21 N ATOM 227 CA ALA A 15 -8.941 7.559 -7.926 1.00 62.42 C ATOM 228 C ALA A 15 -7.535 7.210 -7.448 1.00 74.33 C ATOM 229 O ALA A 15 -6.769 8.087 -7.050 1.00 23.32 O ATOM 230 CB ALA A 15 -9.969 7.175 -6.872 1.00 51.32 C ATOM 0 H ALA A 15 -9.827 6.067 -9.104 1.00 5.21 H new ATOM 0 HA ALA A 15 -8.985 8.636 -8.086 1.00 62.42 H new ATOM 0 HB1 ALA A 15 -9.731 7.674 -5.933 1.00 51.32 H new ATOM 0 HB2 ALA A 15 -10.961 7.480 -7.204 1.00 51.32 H new ATOM 0 HB3 ALA A 15 -9.952 6.095 -6.724 1.00 51.32 H new ATOM 236 N VAL A 16 -7.203 5.923 -7.490 1.00 53.31 N ATOM 237 CA VAL A 16 -5.889 5.459 -7.062 1.00 34.54 C ATOM 238 C VAL A 16 -4.792 5.993 -7.975 1.00 55.23 C ATOM 239 O VAL A 16 -3.852 6.645 -7.519 1.00 63.51 O ATOM 240 CB VAL A 16 -5.818 3.920 -7.038 1.00 54.13 C ATOM 241 CG1 VAL A 16 -4.769 3.449 -6.043 1.00 61.12 C ATOM 242 CG2 VAL A 16 -7.181 3.329 -6.709 1.00 1.24 C ATOM 0 H VAL A 16 -7.826 5.184 -7.816 1.00 53.31 H new ATOM 0 HA VAL A 16 -5.733 5.839 -6.052 1.00 34.54 H new ATOM 0 HB VAL A 16 -5.526 3.572 -8.029 1.00 54.13 H new ATOM 0 HG11 VAL A 16 -4.733 2.360 -6.040 1.00 61.12 H new ATOM 0 HG12 VAL A 16 -3.794 3.843 -6.329 1.00 61.12 H new ATOM 0 HG13 VAL A 16 -5.027 3.806 -5.046 1.00 61.12 H new ATOM 0 HG21 VAL A 16 -7.112 2.241 -6.696 1.00 1.24 H new ATOM 0 HG22 VAL A 16 -7.505 3.684 -5.730 1.00 1.24 H new ATOM 0 HG23 VAL A 16 -7.904 3.638 -7.464 1.00 1.24 H new ATOM 252 N LEU A 17 -4.919 5.715 -9.268 1.00 71.40 N ATOM 253 CA LEU A 17 -3.938 6.168 -10.248 1.00 53.21 C ATOM 254 C LEU A 17 -3.785 7.685 -10.203 1.00 3.11 C ATOM 255 O LEU A 17 -2.715 8.221 -10.495 1.00 33.12 O ATOM 256 CB LEU A 17 -4.351 5.728 -11.654 1.00 32.55 C ATOM 257 CG LEU A 17 -3.366 6.055 -12.776 1.00 51.32 C ATOM 258 CD1 LEU A 17 -3.575 7.478 -13.271 1.00 4.34 C ATOM 259 CD2 LEU A 17 -1.933 5.858 -12.303 1.00 73.32 C ATOM 0 H LEU A 17 -5.692 5.178 -9.662 1.00 71.40 H new ATOM 0 HA LEU A 17 -2.978 5.716 -10.000 1.00 53.21 H new ATOM 0 HB2 LEU A 17 -4.513 4.650 -11.643 1.00 32.55 H new ATOM 0 HB3 LEU A 17 -5.308 6.192 -11.892 1.00 32.55 H new ATOM 0 HG LEU A 17 -3.550 5.372 -13.606 1.00 51.32 H new ATOM 0 HD11 LEU A 17 -2.865 7.693 -14.070 1.00 4.34 H new ATOM 0 HD12 LEU A 17 -4.591 7.586 -13.650 1.00 4.34 H new ATOM 0 HD13 LEU A 17 -3.419 8.176 -12.449 1.00 4.34 H new ATOM 0 HD21 LEU A 17 -1.246 6.095 -13.115 1.00 73.32 H new ATOM 0 HD22 LEU A 17 -1.736 6.516 -11.457 1.00 73.32 H new ATOM 0 HD23 LEU A 17 -1.790 4.821 -11.998 1.00 73.32 H new ATOM 271 N LYS A 18 -4.860 8.373 -9.833 1.00 61.42 N ATOM 272 CA LYS A 18 -4.845 9.828 -9.746 1.00 32.04 C ATOM 273 C LYS A 18 -3.920 10.296 -8.627 1.00 15.53 C ATOM 274 O LYS A 18 -3.097 11.190 -8.822 1.00 3.32 O ATOM 275 CB LYS A 18 -6.261 10.359 -9.508 1.00 45.51 C ATOM 276 CG LYS A 18 -6.298 11.809 -9.057 1.00 10.31 C ATOM 277 CD LYS A 18 -5.592 12.720 -10.048 1.00 14.04 C ATOM 278 CE LYS A 18 -6.170 12.575 -11.447 1.00 51.22 C ATOM 279 NZ LYS A 18 -5.537 13.520 -12.409 1.00 31.50 N ATOM 0 H LYS A 18 -5.753 7.946 -9.588 1.00 61.42 H new ATOM 0 HA LYS A 18 -4.470 10.221 -10.691 1.00 32.04 H new ATOM 0 HB2 LYS A 18 -6.837 10.258 -10.428 1.00 45.51 H new ATOM 0 HB3 LYS A 18 -6.751 9.740 -8.756 1.00 45.51 H new ATOM 0 HG2 LYS A 18 -7.334 12.129 -8.942 1.00 10.31 H new ATOM 0 HG3 LYS A 18 -5.826 11.899 -8.079 1.00 10.31 H new ATOM 0 HD2 LYS A 18 -5.683 13.756 -9.721 1.00 14.04 H new ATOM 0 HD3 LYS A 18 -4.528 12.484 -10.066 1.00 14.04 H new ATOM 0 HE2 LYS A 18 -6.027 11.552 -11.795 1.00 51.22 H new ATOM 0 HE3 LYS A 18 -7.245 12.754 -11.416 1.00 51.22 H new ATOM 0 HZ1 LYS A 18 -5.958 13.390 -13.351 1.00 31.50 H new ATOM 0 HZ2 LYS A 18 -5.695 14.497 -12.091 1.00 31.50 H new ATOM 0 HZ3 LYS A 18 -4.515 13.333 -12.458 1.00 31.50 H new ATOM 293 N VAL A 19 -4.061 9.686 -7.454 1.00 52.12 N ATOM 294 CA VAL A 19 -3.237 10.039 -6.305 1.00 4.13 C ATOM 295 C VAL A 19 -1.862 9.386 -6.393 1.00 61.03 C ATOM 296 O VAL A 19 -0.868 9.939 -5.921 1.00 42.21 O ATOM 297 CB VAL A 19 -3.907 9.621 -4.983 1.00 35.50 C ATOM 298 CG1 VAL A 19 -5.179 10.423 -4.752 1.00 20.31 C ATOM 299 CG2 VAL A 19 -4.202 8.128 -4.985 1.00 3.04 C ATOM 0 H VAL A 19 -4.739 8.945 -7.275 1.00 52.12 H new ATOM 0 HA VAL A 19 -3.123 11.123 -6.319 1.00 4.13 H new ATOM 0 HB VAL A 19 -3.219 9.832 -4.164 1.00 35.50 H new ATOM 0 HG11 VAL A 19 -5.639 10.114 -3.813 1.00 20.31 H new ATOM 0 HG12 VAL A 19 -4.936 11.485 -4.705 1.00 20.31 H new ATOM 0 HG13 VAL A 19 -5.875 10.246 -5.572 1.00 20.31 H new ATOM 0 HG21 VAL A 19 -4.675 7.849 -4.044 1.00 3.04 H new ATOM 0 HG22 VAL A 19 -4.871 7.890 -5.812 1.00 3.04 H new ATOM 0 HG23 VAL A 19 -3.271 7.573 -5.101 1.00 3.04 H new ATOM 309 N LEU A 20 -1.812 8.206 -7.002 1.00 2.13 N ATOM 310 CA LEU A 20 -0.558 7.476 -7.154 1.00 1.25 C ATOM 311 C LEU A 20 0.472 8.313 -7.905 1.00 51.35 C ATOM 312 O LEU A 20 1.676 8.079 -7.800 1.00 22.32 O ATOM 313 CB LEU A 20 -0.798 6.158 -7.892 1.00 53.41 C ATOM 314 CG LEU A 20 -0.778 4.894 -7.033 1.00 25.23 C ATOM 315 CD1 LEU A 20 0.633 4.603 -6.545 1.00 63.12 C ATOM 316 CD2 LEU A 20 -1.732 5.033 -5.856 1.00 73.10 C ATOM 0 H LEU A 20 -2.625 7.735 -7.398 1.00 2.13 H new ATOM 0 HA LEU A 20 -0.168 7.262 -6.159 1.00 1.25 H new ATOM 0 HB2 LEU A 20 -1.764 6.217 -8.394 1.00 53.41 H new ATOM 0 HB3 LEU A 20 -0.040 6.057 -8.669 1.00 53.41 H new ATOM 0 HG LEU A 20 -1.109 4.056 -7.647 1.00 25.23 H new ATOM 0 HD11 LEU A 20 0.628 3.700 -5.935 1.00 63.12 H new ATOM 0 HD12 LEU A 20 1.292 4.459 -7.401 1.00 63.12 H new ATOM 0 HD13 LEU A 20 0.992 5.442 -5.948 1.00 63.12 H new ATOM 0 HD21 LEU A 20 -1.704 4.124 -5.256 1.00 73.10 H new ATOM 0 HD22 LEU A 20 -1.431 5.882 -5.242 1.00 73.10 H new ATOM 0 HD23 LEU A 20 -2.745 5.193 -6.226 1.00 73.10 H new ATOM 328 N THR A 21 -0.010 9.293 -8.664 1.00 45.13 N ATOM 329 CA THR A 21 0.868 10.166 -9.433 1.00 44.21 C ATOM 330 C THR A 21 1.421 11.292 -8.566 1.00 73.12 C ATOM 331 O THR A 21 2.416 11.928 -8.916 1.00 15.35 O ATOM 332 CB THR A 21 0.135 10.777 -10.642 1.00 11.00 C ATOM 333 OG1 THR A 21 -0.530 9.748 -11.383 1.00 20.31 O ATOM 334 CG2 THR A 21 1.108 11.514 -11.549 1.00 41.24 C ATOM 0 H THR A 21 -1.004 9.502 -8.762 1.00 45.13 H new ATOM 0 HA THR A 21 1.692 9.549 -9.791 1.00 44.21 H new ATOM 0 HB THR A 21 -0.601 11.490 -10.270 1.00 11.00 H new ATOM 0 HG1 THR A 21 -1.287 9.407 -10.862 1.00 20.31 H new ATOM 0 HG21 THR A 21 0.567 11.937 -12.396 1.00 41.24 H new ATOM 0 HG22 THR A 21 1.591 12.316 -10.990 1.00 41.24 H new ATOM 0 HG23 THR A 21 1.865 10.819 -11.912 1.00 41.24 H new ATOM 342 N THR A 22 0.770 11.534 -7.433 1.00 33.45 N ATOM 343 CA THR A 22 1.195 12.583 -6.515 1.00 45.35 C ATOM 344 C THR A 22 2.333 12.104 -5.621 1.00 70.21 C ATOM 345 O THR A 22 3.064 12.908 -5.045 1.00 14.35 O ATOM 346 CB THR A 22 0.029 13.063 -5.631 1.00 5.42 C ATOM 347 OG1 THR A 22 -1.094 13.410 -6.447 1.00 54.45 O ATOM 348 CG2 THR A 22 0.444 14.264 -4.793 1.00 63.25 C ATOM 0 H THR A 22 -0.055 11.017 -7.129 1.00 33.45 H new ATOM 0 HA THR A 22 1.543 13.415 -7.126 1.00 45.35 H new ATOM 0 HB THR A 22 -0.248 12.250 -4.960 1.00 5.42 H new ATOM 0 HG1 THR A 22 -1.832 13.713 -5.877 1.00 54.45 H new ATOM 0 HG21 THR A 22 -0.396 14.585 -4.177 1.00 63.25 H new ATOM 0 HG22 THR A 22 1.281 13.988 -4.151 1.00 63.25 H new ATOM 0 HG23 THR A 22 0.745 15.080 -5.450 1.00 63.25 H new ATOM 356 N GLY A 23 2.478 10.787 -5.510 1.00 70.34 N ATOM 357 CA GLY A 23 3.530 10.223 -4.684 1.00 53.05 C ATOM 358 C GLY A 23 4.548 9.444 -5.494 1.00 12.33 C ATOM 359 O GLY A 23 5.659 9.189 -5.027 1.00 72.22 O ATOM 0 H GLY A 23 1.886 10.101 -5.977 1.00 70.34 H new ATOM 0 HA2 GLY A 23 4.035 11.025 -4.146 1.00 53.05 H new ATOM 0 HA3 GLY A 23 3.087 9.567 -3.935 1.00 53.05 H new ATOM 363 N LEU A 24 4.169 9.064 -6.709 1.00 44.30 N ATOM 364 CA LEU A 24 5.057 8.308 -7.585 1.00 63.12 C ATOM 365 C LEU A 24 5.474 9.144 -8.791 1.00 60.11 C ATOM 366 O LEU A 24 4.635 9.562 -9.589 1.00 64.43 O ATOM 367 CB LEU A 24 4.371 7.023 -8.053 1.00 43.33 C ATOM 368 CG LEU A 24 5.278 5.976 -8.700 1.00 70.42 C ATOM 369 CD1 LEU A 24 5.734 4.955 -7.669 1.00 60.23 C ATOM 370 CD2 LEU A 24 4.561 5.288 -9.853 1.00 12.31 C ATOM 0 H LEU A 24 3.253 9.267 -7.110 1.00 44.30 H new ATOM 0 HA LEU A 24 5.952 8.049 -7.019 1.00 63.12 H new ATOM 0 HB2 LEU A 24 3.876 6.566 -7.196 1.00 43.33 H new ATOM 0 HB3 LEU A 24 3.591 7.290 -8.766 1.00 43.33 H new ATOM 0 HG LEU A 24 6.159 6.481 -9.096 1.00 70.42 H new ATOM 0 HD11 LEU A 24 6.379 4.218 -8.148 1.00 60.23 H new ATOM 0 HD12 LEU A 24 6.286 5.460 -6.876 1.00 60.23 H new ATOM 0 HD13 LEU A 24 4.864 4.455 -7.243 1.00 60.23 H new ATOM 0 HD21 LEU A 24 5.222 4.546 -10.302 1.00 12.31 H new ATOM 0 HD22 LEU A 24 3.662 4.796 -9.481 1.00 12.31 H new ATOM 0 HD23 LEU A 24 4.285 6.029 -10.603 1.00 12.31 H new TER 382 LEU A 24