USER MOD reduce.3.24.130724 H: found=0, std=0, add=202, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 202 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 2 MET CE :methyl -175:sc=-0.00881 (180deg=-0.00996) USER MOD Single : A 5 ASN : amide:sc= -0.191 K(o=-0.19,f=-2.2!) USER MOD Single : A 6 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.0311) USER MOD Single : A 7 LYS NZ :NH3+ 156:sc= 0.797 (180deg=0.44) 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 15 LYS NZ :NH3+ -155:sc= -0.179 (180deg=-0.879) USER MOD Single : A 19 LYS NZ :NH3+ -164:sc= -0.459 (180deg=-1.38!) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 3.899 2.147 -5.306 1.00 0.00 N ATOM 2 CA PRO A 1 3.865 2.368 -3.842 1.00 0.00 C ATOM 3 C PRO A 1 5.282 2.273 -3.283 1.00 0.00 C ATOM 4 O PRO A 1 5.709 1.218 -2.816 1.00 0.00 O ATOM 5 CB PRO A 1 2.972 1.297 -3.223 1.00 0.00 C ATOM 6 CG PRO A 1 2.178 0.749 -4.368 1.00 0.00 C ATOM 7 CD PRO A 1 2.976 1.023 -5.654 1.00 0.00 C ATOM 0 H2 PRO A 1 4.849 1.928 -5.607 1.00 0.00 H new ATOM 0 H3 PRO A 1 3.619 2.996 -5.796 1.00 0.00 H new ATOM 0 HA PRO A 1 3.469 3.356 -3.608 1.00 0.00 H new ATOM 0 HB2 PRO A 1 3.564 0.517 -2.744 1.00 0.00 H new ATOM 0 HB3 PRO A 1 2.321 1.719 -2.457 1.00 0.00 H new ATOM 0 HG2 PRO A 1 2.010 -0.320 -4.241 1.00 0.00 H new ATOM 0 HG3 PRO A 1 1.197 1.222 -4.417 1.00 0.00 H new ATOM 0 HD2 PRO A 1 3.531 0.140 -5.969 1.00 0.00 H new ATOM 0 HD3 PRO A 1 2.316 1.295 -6.477 1.00 0.00 H new ATOM 17 N MET A 2 6.010 3.380 -3.332 1.00 0.00 N ATOM 18 CA MET A 2 7.383 3.411 -2.829 1.00 0.00 C ATOM 19 C MET A 2 7.431 3.021 -1.353 1.00 0.00 C ATOM 20 O MET A 2 8.502 2.750 -0.808 1.00 0.00 O ATOM 21 CB MET A 2 7.980 4.812 -3.010 1.00 0.00 C ATOM 22 CG MET A 2 6.901 5.872 -2.762 1.00 0.00 C ATOM 23 SD MET A 2 6.195 6.376 -4.351 1.00 0.00 S ATOM 24 CE MET A 2 4.493 6.624 -3.782 1.00 0.00 C ATOM 0 H MET A 2 5.678 4.266 -3.712 1.00 0.00 H new ATOM 0 HA MET A 2 7.969 2.690 -3.400 1.00 0.00 H new ATOM 0 HB2 MET A 2 8.810 4.956 -2.318 1.00 0.00 H new ATOM 0 HB3 MET A 2 8.383 4.918 -4.017 1.00 0.00 H new ATOM 0 HG2 MET A 2 6.122 5.472 -2.114 1.00 0.00 H new ATOM 0 HG3 MET A 2 7.330 6.734 -2.250 1.00 0.00 H new ATOM 0 HE1 MET A 2 3.855 6.857 -4.634 1.00 0.00 H new ATOM 0 HE2 MET A 2 4.135 5.715 -3.299 1.00 0.00 H new ATOM 0 HE3 MET A 2 4.464 7.449 -3.070 1.00 0.00 H new ATOM 34 N ALA A 3 6.270 3.011 -0.709 1.00 0.00 N ATOM 35 CA ALA A 3 6.196 2.671 0.709 1.00 0.00 C ATOM 36 C ALA A 3 6.827 1.312 0.979 1.00 0.00 C ATOM 37 O ALA A 3 7.540 1.140 1.970 1.00 0.00 O ATOM 38 CB ALA A 3 4.736 2.647 1.167 1.00 0.00 C ATOM 0 H ALA A 3 5.373 3.232 -1.141 1.00 0.00 H new ATOM 0 HA ALA A 3 6.746 3.430 1.265 1.00 0.00 H new ATOM 0 HB1 ALA A 3 4.691 2.392 2.226 1.00 0.00 H new ATOM 0 HB2 ALA A 3 4.289 3.629 1.011 1.00 0.00 H new ATOM 0 HB3 ALA A 3 4.186 1.902 0.591 1.00 0.00 H new ATOM 44 N ARG A 4 6.565 0.351 0.103 1.00 0.00 N ATOM 45 CA ARG A 4 7.125 -0.993 0.266 1.00 0.00 C ATOM 46 C ARG A 4 8.607 -0.996 -0.094 1.00 0.00 C ATOM 47 O ARG A 4 9.406 -1.693 0.526 1.00 0.00 O ATOM 48 CB ARG A 4 6.379 -2.011 -0.610 1.00 0.00 C ATOM 49 CG ARG A 4 5.634 -1.281 -1.732 1.00 0.00 C ATOM 50 CD ARG A 4 4.827 -2.278 -2.569 1.00 0.00 C ATOM 51 NE ARG A 4 5.051 -2.036 -3.991 1.00 0.00 N ATOM 52 CZ ARG A 4 4.447 -2.778 -4.917 1.00 0.00 C ATOM 53 NH1 ARG A 4 4.663 -2.560 -6.185 1.00 0.00 N1+ ATOM 54 NH2 ARG A 4 3.635 -3.725 -4.548 1.00 0.00 N ATOM 0 H ARG A 4 5.975 0.470 -0.721 1.00 0.00 H new ATOM 0 HA ARG A 4 7.007 -1.281 1.311 1.00 0.00 H new ATOM 0 HB2 ARG A 4 7.084 -2.726 -1.034 1.00 0.00 H new ATOM 0 HB3 ARG A 4 5.675 -2.580 -0.003 1.00 0.00 H new ATOM 0 HG2 ARG A 4 4.968 -0.530 -1.307 1.00 0.00 H new ATOM 0 HG3 ARG A 4 6.346 -0.754 -2.368 1.00 0.00 H new ATOM 0 HD2 ARG A 4 5.118 -3.297 -2.315 1.00 0.00 H new ATOM 0 HD3 ARG A 4 3.766 -2.183 -2.339 1.00 0.00 H new ATOM 0 HE ARG A 4 5.680 -1.287 -4.280 1.00 0.00 H new ATOM 0 HH11 ARG A 4 5.299 -1.816 -6.474 1.00 0.00 H new ATOM 0 HH12 ARG A 4 4.196 -3.133 -6.888 1.00 0.00 H new ATOM 0 HH21 ARG A 4 3.466 -3.894 -3.556 1.00 0.00 H new ATOM 0 HH22 ARG A 4 3.168 -4.299 -5.250 1.00 0.00 H new ATOM 68 N ASN A 5 8.964 -0.216 -1.106 1.00 0.00 N ATOM 69 CA ASN A 5 10.351 -0.146 -1.551 1.00 0.00 C ATOM 70 C ASN A 5 11.250 0.356 -0.432 1.00 0.00 C ATOM 71 O ASN A 5 12.394 -0.077 -0.298 1.00 0.00 O ATOM 72 CB ASN A 5 10.479 0.788 -2.753 1.00 0.00 C ATOM 73 CG ASN A 5 10.238 0.022 -4.050 1.00 0.00 C ATOM 74 OD1 ASN A 5 9.945 -1.175 -4.024 1.00 0.00 O ATOM 75 ND2 ASN A 5 10.349 0.638 -5.192 1.00 0.00 N ATOM 0 H ASN A 5 8.318 0.373 -1.631 1.00 0.00 H new ATOM 0 HA ASN A 5 10.662 -1.151 -1.837 1.00 0.00 H new ATOM 0 HB2 ASN A 5 9.761 1.603 -2.666 1.00 0.00 H new ATOM 0 HB3 ASN A 5 11.472 1.238 -2.768 1.00 0.00 H new ATOM 0 HD21 ASN A 5 10.194 0.130 -6.063 1.00 0.00 H new ATOM 0 HD22 ASN A 5 10.591 1.629 -5.216 1.00 0.00 H new ATOM 82 N LYS A 6 10.733 1.279 0.367 1.00 0.00 N ATOM 83 CA LYS A 6 11.510 1.840 1.468 1.00 0.00 C ATOM 84 C LYS A 6 12.006 0.737 2.396 1.00 0.00 C ATOM 85 O LYS A 6 13.098 0.840 2.961 1.00 0.00 O ATOM 86 CB LYS A 6 10.665 2.839 2.261 1.00 0.00 C ATOM 87 CG LYS A 6 10.478 4.131 1.452 1.00 0.00 C ATOM 88 CD LYS A 6 11.836 4.637 0.943 1.00 0.00 C ATOM 89 CE LYS A 6 11.775 6.152 0.718 1.00 0.00 C ATOM 90 NZ LYS A 6 11.912 6.855 2.022 1.00 0.00 N1+ ATOM 0 H LYS A 6 9.789 1.654 0.277 1.00 0.00 H new ATOM 0 HA LYS A 6 12.372 2.356 1.045 1.00 0.00 H new ATOM 0 HB2 LYS A 6 9.694 2.402 2.493 1.00 0.00 H new ATOM 0 HB3 LYS A 6 11.149 3.063 3.212 1.00 0.00 H new ATOM 0 HG2 LYS A 6 9.810 3.948 0.610 1.00 0.00 H new ATOM 0 HG3 LYS A 6 10.007 4.893 2.073 1.00 0.00 H new ATOM 0 HD2 LYS A 6 12.617 4.399 1.665 1.00 0.00 H new ATOM 0 HD3 LYS A 6 12.097 4.132 0.013 1.00 0.00 H new ATOM 0 HE2 LYS A 6 12.571 6.462 0.041 1.00 0.00 H new ATOM 0 HE3 LYS A 6 10.831 6.422 0.245 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 12.074 7.868 1.855 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 11.041 6.731 2.576 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 12.717 6.458 2.548 1.00 0.00 H new ATOM 104 N LYS A 7 11.209 -0.316 2.547 1.00 0.00 N ATOM 105 CA LYS A 7 11.594 -1.430 3.410 1.00 0.00 C ATOM 106 C LYS A 7 12.842 -2.092 2.850 1.00 0.00 C ATOM 107 O LYS A 7 13.788 -2.388 3.584 1.00 0.00 O ATOM 108 CB LYS A 7 10.463 -2.462 3.501 1.00 0.00 C ATOM 109 CG LYS A 7 9.375 -1.962 4.467 1.00 0.00 C ATOM 110 CD LYS A 7 8.893 -0.575 4.030 1.00 0.00 C ATOM 111 CE LYS A 7 7.680 -0.148 4.866 1.00 0.00 C ATOM 112 NZ LYS A 7 7.213 1.185 4.396 1.00 0.00 N1+ ATOM 0 H LYS A 7 10.303 -0.423 2.090 1.00 0.00 H new ATOM 0 HA LYS A 7 11.794 -1.046 4.410 1.00 0.00 H new ATOM 0 HB2 LYS A 7 10.034 -2.633 2.513 1.00 0.00 H new ATOM 0 HB3 LYS A 7 10.858 -3.417 3.847 1.00 0.00 H new ATOM 0 HG2 LYS A 7 8.538 -2.661 4.481 1.00 0.00 H new ATOM 0 HG3 LYS A 7 9.769 -1.917 5.482 1.00 0.00 H new ATOM 0 HD2 LYS A 7 9.698 0.151 4.146 1.00 0.00 H new ATOM 0 HD3 LYS A 7 8.628 -0.590 2.973 1.00 0.00 H new ATOM 0 HE2 LYS A 7 6.880 -0.882 4.771 1.00 0.00 H new ATOM 0 HE3 LYS A 7 7.947 -0.103 5.922 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 6.209 1.306 4.638 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 7.773 1.931 4.856 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 7.331 1.250 3.365 1.00 0.00 H new ATOM 126 N LEU A 8 12.840 -2.302 1.539 1.00 0.00 N ATOM 127 CA LEU A 8 13.980 -2.911 0.873 1.00 0.00 C ATOM 128 C LEU A 8 15.105 -1.894 0.781 1.00 0.00 C ATOM 129 O LEU A 8 16.282 -2.244 0.836 1.00 0.00 O ATOM 130 CB LEU A 8 13.591 -3.386 -0.532 1.00 0.00 C ATOM 131 CG LEU A 8 12.272 -4.169 -0.476 1.00 0.00 C ATOM 132 CD1 LEU A 8 11.344 -3.728 -1.611 1.00 0.00 C ATOM 133 CD2 LEU A 8 12.564 -5.664 -0.617 1.00 0.00 C ATOM 0 H LEU A 8 12.065 -2.060 0.921 1.00 0.00 H new ATOM 0 HA LEU A 8 14.310 -3.775 1.449 1.00 0.00 H new ATOM 0 HB2 LEU A 8 13.487 -2.530 -1.198 1.00 0.00 H new ATOM 0 HB3 LEU A 8 14.380 -4.016 -0.943 1.00 0.00 H new ATOM 0 HG LEU A 8 11.785 -3.972 0.479 1.00 0.00 H new ATOM 0 HD11 LEU A 8 10.412 -4.292 -1.559 1.00 0.00 H new ATOM 0 HD12 LEU A 8 11.130 -2.664 -1.513 1.00 0.00 H new ATOM 0 HD13 LEU A 8 11.828 -3.914 -2.570 1.00 0.00 H new ATOM 0 HD21 LEU A 8 11.629 -6.223 -0.578 1.00 0.00 H new ATOM 0 HD22 LEU A 8 13.058 -5.850 -1.571 1.00 0.00 H new ATOM 0 HD23 LEU A 8 13.214 -5.986 0.197 1.00 0.00 H new ATOM 145 N LEU A 9 14.731 -0.630 0.652 1.00 0.00 N ATOM 146 CA LEU A 9 15.717 0.436 0.563 1.00 0.00 C ATOM 147 C LEU A 9 16.630 0.394 1.776 1.00 0.00 C ATOM 148 O LEU A 9 17.826 0.667 1.669 1.00 0.00 O ATOM 149 CB LEU A 9 15.016 1.794 0.481 1.00 0.00 C ATOM 150 CG LEU A 9 15.894 2.788 -0.293 1.00 0.00 C ATOM 151 CD1 LEU A 9 16.006 2.346 -1.755 1.00 0.00 C ATOM 152 CD2 LEU A 9 15.263 4.188 -0.241 1.00 0.00 C ATOM 0 H LEU A 9 13.761 -0.319 0.607 1.00 0.00 H new ATOM 0 HA LEU A 9 16.314 0.294 -0.338 1.00 0.00 H new ATOM 0 HB2 LEU A 9 14.051 1.686 -0.014 1.00 0.00 H new ATOM 0 HB3 LEU A 9 14.819 2.173 1.484 1.00 0.00 H new ATOM 0 HG LEU A 9 16.885 2.815 0.161 1.00 0.00 H new ATOM 0 HD11 LEU A 9 16.630 3.053 -2.302 1.00 0.00 H new ATOM 0 HD12 LEU A 9 16.455 1.354 -1.802 1.00 0.00 H new ATOM 0 HD13 LEU A 9 15.013 2.316 -2.203 1.00 0.00 H new ATOM 0 HD21 LEU A 9 15.889 4.890 -0.791 1.00 0.00 H new ATOM 0 HD22 LEU A 9 14.271 4.157 -0.691 1.00 0.00 H new ATOM 0 HD23 LEU A 9 15.181 4.512 0.797 1.00 0.00 H new ATOM 164 N LYS A 10 16.070 0.027 2.922 1.00 0.00 N ATOM 165 CA LYS A 10 16.863 -0.068 4.140 1.00 0.00 C ATOM 166 C LYS A 10 17.981 -1.073 3.934 1.00 0.00 C ATOM 167 O LYS A 10 19.063 -0.939 4.500 1.00 0.00 O ATOM 168 CB LYS A 10 15.996 -0.536 5.311 1.00 0.00 C ATOM 169 CG LYS A 10 14.958 0.536 5.665 1.00 0.00 C ATOM 170 CD LYS A 10 14.579 0.425 7.151 1.00 0.00 C ATOM 171 CE LYS A 10 13.965 -0.951 7.427 1.00 0.00 C ATOM 172 NZ LYS A 10 13.419 -0.989 8.812 1.00 0.00 N1+ ATOM 0 H LYS A 10 15.083 -0.207 3.033 1.00 0.00 H new ATOM 0 HA LYS A 10 17.271 0.917 4.366 1.00 0.00 H new ATOM 0 HB2 LYS A 10 15.493 -1.467 5.051 1.00 0.00 H new ATOM 0 HB3 LYS A 10 16.624 -0.744 6.177 1.00 0.00 H new ATOM 0 HG2 LYS A 10 15.360 1.527 5.456 1.00 0.00 H new ATOM 0 HG3 LYS A 10 14.070 0.415 5.044 1.00 0.00 H new ATOM 0 HD2 LYS A 10 15.462 0.571 7.773 1.00 0.00 H new ATOM 0 HD3 LYS A 10 13.870 1.210 7.415 1.00 0.00 H new ATOM 0 HE2 LYS A 10 13.172 -1.157 6.708 1.00 0.00 H new ATOM 0 HE3 LYS A 10 14.719 -1.728 7.302 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 13.003 -1.924 8.996 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 14.185 -0.811 9.492 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 12.687 -0.258 8.917 1.00 0.00 H new ATOM 186 N LYS A 11 17.704 -2.087 3.123 1.00 0.00 N ATOM 187 CA LYS A 11 18.677 -3.120 2.846 1.00 0.00 C ATOM 188 C LYS A 11 19.524 -2.752 1.635 1.00 0.00 C ATOM 189 O LYS A 11 20.696 -3.104 1.561 1.00 0.00 O ATOM 190 CB LYS A 11 17.969 -4.454 2.591 1.00 0.00 C ATOM 191 CG LYS A 11 17.423 -5.017 3.907 1.00 0.00 C ATOM 192 CD LYS A 11 16.065 -4.387 4.218 1.00 0.00 C ATOM 193 CE LYS A 11 15.807 -4.455 5.728 1.00 0.00 C ATOM 194 NZ LYS A 11 14.377 -4.774 5.972 1.00 0.00 N1+ ATOM 0 H LYS A 11 16.810 -2.210 2.648 1.00 0.00 H new ATOM 0 HA LYS A 11 19.330 -3.216 3.714 1.00 0.00 H new ATOM 0 HB2 LYS A 11 17.155 -4.313 1.880 1.00 0.00 H new ATOM 0 HB3 LYS A 11 18.664 -5.164 2.143 1.00 0.00 H new ATOM 0 HG2 LYS A 11 17.324 -6.100 3.836 1.00 0.00 H new ATOM 0 HG3 LYS A 11 18.122 -4.814 4.718 1.00 0.00 H new ATOM 0 HD2 LYS A 11 16.047 -3.351 3.881 1.00 0.00 H new ATOM 0 HD3 LYS A 11 15.276 -4.912 3.679 1.00 0.00 H new ATOM 0 HE2 LYS A 11 16.443 -5.215 6.183 1.00 0.00 H new ATOM 0 HE3 LYS A 11 16.063 -3.504 6.195 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 14.201 -4.820 6.996 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 13.780 -4.034 5.551 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 14.147 -5.692 5.540 1.00 0.00 H new ATOM 208 N LEU A 12 18.917 -2.055 0.680 1.00 0.00 N ATOM 209 CA LEU A 12 19.623 -1.649 -0.538 1.00 0.00 C ATOM 210 C LEU A 12 20.610 -0.514 -0.267 1.00 0.00 C ATOM 211 O LEU A 12 21.641 -0.401 -0.931 1.00 0.00 O ATOM 212 CB LEU A 12 18.617 -1.181 -1.593 1.00 0.00 C ATOM 213 CG LEU A 12 17.949 -2.393 -2.256 1.00 0.00 C ATOM 214 CD1 LEU A 12 16.512 -2.039 -2.650 1.00 0.00 C ATOM 215 CD2 LEU A 12 18.730 -2.786 -3.509 1.00 0.00 C ATOM 0 H LEU A 12 17.942 -1.759 0.722 1.00 0.00 H new ATOM 0 HA LEU A 12 20.177 -2.516 -0.897 1.00 0.00 H new ATOM 0 HB2 LEU A 12 17.861 -0.547 -1.130 1.00 0.00 H new ATOM 0 HB3 LEU A 12 19.122 -0.577 -2.346 1.00 0.00 H new ATOM 0 HG LEU A 12 17.940 -3.226 -1.553 1.00 0.00 H new ATOM 0 HD11 LEU A 12 16.041 -2.902 -3.121 1.00 0.00 H new ATOM 0 HD12 LEU A 12 15.949 -1.759 -1.760 1.00 0.00 H new ATOM 0 HD13 LEU A 12 16.522 -1.204 -3.351 1.00 0.00 H new ATOM 0 HD21 LEU A 12 18.255 -3.647 -3.979 1.00 0.00 H new ATOM 0 HD22 LEU A 12 18.740 -1.950 -4.209 1.00 0.00 H new ATOM 0 HD23 LEU A 12 19.753 -3.042 -3.235 1.00 0.00 H new ATOM 227 N ARG A 13 20.271 0.346 0.683 1.00 0.00 N ATOM 228 CA ARG A 13 21.112 1.500 0.993 1.00 0.00 C ATOM 229 C ARG A 13 22.506 1.107 1.479 1.00 0.00 C ATOM 230 O ARG A 13 23.496 1.714 1.072 1.00 0.00 O ATOM 231 CB ARG A 13 20.426 2.377 2.043 1.00 0.00 C ATOM 232 CG ARG A 13 20.161 1.555 3.304 1.00 0.00 C ATOM 233 CD ARG A 13 21.220 1.881 4.350 1.00 0.00 C ATOM 234 NE ARG A 13 21.068 3.263 4.787 1.00 0.00 N ATOM 235 CZ ARG A 13 21.873 3.799 5.701 1.00 0.00 C ATOM 236 NH1 ARG A 13 21.721 5.044 6.041 1.00 0.00 N1+ ATOM 237 NH2 ARG A 13 22.802 3.079 6.264 1.00 0.00 N ATOM 0 H ARG A 13 19.427 0.270 1.250 1.00 0.00 H new ATOM 0 HA ARG A 13 21.243 2.056 0.064 1.00 0.00 H new ATOM 0 HB2 ARG A 13 21.054 3.235 2.282 1.00 0.00 H new ATOM 0 HB3 ARG A 13 19.488 2.768 1.648 1.00 0.00 H new ATOM 0 HG2 ARG A 13 19.168 1.777 3.694 1.00 0.00 H new ATOM 0 HG3 ARG A 13 20.181 0.491 3.069 1.00 0.00 H new ATOM 0 HD2 ARG A 13 21.124 1.207 5.201 1.00 0.00 H new ATOM 0 HD3 ARG A 13 22.216 1.728 3.934 1.00 0.00 H new ATOM 0 HE ARG A 13 20.326 3.834 4.382 1.00 0.00 H new ATOM 0 HH11 ARG A 13 20.988 5.605 5.608 1.00 0.00 H new ATOM 0 HH12 ARG A 13 22.335 5.460 6.741 1.00 0.00 H new ATOM 0 HH21 ARG A 13 22.915 2.099 6.005 1.00 0.00 H new ATOM 0 HH22 ARG A 13 23.416 3.495 6.964 1.00 0.00 H new ATOM 251 N LEU A 14 22.601 0.119 2.356 1.00 0.00 N ATOM 252 CA LEU A 14 23.909 -0.274 2.876 1.00 0.00 C ATOM 253 C LEU A 14 24.832 -0.769 1.762 1.00 0.00 C ATOM 254 O LEU A 14 26.038 -0.905 1.968 1.00 0.00 O ATOM 255 CB LEU A 14 23.760 -1.349 3.954 1.00 0.00 C ATOM 256 CG LEU A 14 22.790 -2.435 3.491 1.00 0.00 C ATOM 257 CD1 LEU A 14 23.558 -3.733 3.247 1.00 0.00 C ATOM 258 CD2 LEU A 14 21.731 -2.661 4.573 1.00 0.00 C ATOM 0 H LEU A 14 21.811 -0.416 2.718 1.00 0.00 H new ATOM 0 HA LEU A 14 24.364 0.612 3.320 1.00 0.00 H new ATOM 0 HB2 LEU A 14 24.732 -1.790 4.174 1.00 0.00 H new ATOM 0 HB3 LEU A 14 23.398 -0.899 4.878 1.00 0.00 H new ATOM 0 HG LEU A 14 22.305 -2.123 2.566 1.00 0.00 H new ATOM 0 HD11 LEU A 14 22.867 -4.508 2.917 1.00 0.00 H new ATOM 0 HD12 LEU A 14 24.314 -3.570 2.479 1.00 0.00 H new ATOM 0 HD13 LEU A 14 24.042 -4.048 4.171 1.00 0.00 H new ATOM 0 HD21 LEU A 14 21.037 -3.435 4.247 1.00 0.00 H new ATOM 0 HD22 LEU A 14 22.216 -2.975 5.497 1.00 0.00 H new ATOM 0 HD23 LEU A 14 21.185 -1.734 4.747 1.00 0.00 H new ATOM 270 N LYS A 15 24.280 -1.026 0.582 1.00 0.00 N ATOM 271 CA LYS A 15 25.102 -1.487 -0.536 1.00 0.00 C ATOM 272 C LYS A 15 25.709 -0.299 -1.273 1.00 0.00 C ATOM 273 O LYS A 15 26.866 -0.341 -1.693 1.00 0.00 O ATOM 274 CB LYS A 15 24.265 -2.313 -1.520 1.00 0.00 C ATOM 275 CG LYS A 15 24.013 -3.711 -0.945 1.00 0.00 C ATOM 276 CD LYS A 15 22.621 -3.751 -0.315 1.00 0.00 C ATOM 277 CE LYS A 15 22.344 -5.145 0.253 1.00 0.00 C ATOM 278 NZ LYS A 15 22.704 -6.179 -0.752 1.00 0.00 N1+ ATOM 0 H LYS A 15 23.286 -0.926 0.374 1.00 0.00 H new ATOM 0 HA LYS A 15 25.899 -2.111 -0.131 1.00 0.00 H new ATOM 0 HB2 LYS A 15 23.316 -1.813 -1.713 1.00 0.00 H new ATOM 0 HB3 LYS A 15 24.784 -2.391 -2.476 1.00 0.00 H new ATOM 0 HG2 LYS A 15 24.091 -4.461 -1.732 1.00 0.00 H new ATOM 0 HG3 LYS A 15 24.770 -3.953 -0.199 1.00 0.00 H new ATOM 0 HD2 LYS A 15 22.550 -3.006 0.477 1.00 0.00 H new ATOM 0 HD3 LYS A 15 21.868 -3.497 -1.061 1.00 0.00 H new ATOM 0 HE2 LYS A 15 22.919 -5.297 1.166 1.00 0.00 H new ATOM 0 HE3 LYS A 15 21.291 -5.236 0.521 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 22.155 -7.044 -0.573 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 22.490 -5.825 -1.706 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 23.719 -6.393 -0.681 1.00 0.00 H new ATOM 292 N ILE A 16 24.917 0.754 -1.438 1.00 0.00 N ATOM 293 CA ILE A 16 25.382 1.939 -2.140 1.00 0.00 C ATOM 294 C ILE A 16 26.024 2.924 -1.166 1.00 0.00 C ATOM 295 O ILE A 16 26.871 3.731 -1.550 1.00 0.00 O ATOM 296 CB ILE A 16 24.210 2.587 -2.913 1.00 0.00 C ATOM 297 CG1 ILE A 16 23.925 4.015 -2.416 1.00 0.00 C ATOM 298 CG2 ILE A 16 22.939 1.740 -2.764 1.00 0.00 C ATOM 299 CD1 ILE A 16 23.159 3.968 -1.093 1.00 0.00 C ATOM 0 H ILE A 16 23.957 0.810 -1.097 1.00 0.00 H new ATOM 0 HA ILE A 16 26.146 1.650 -2.862 1.00 0.00 H new ATOM 0 HB ILE A 16 24.501 2.636 -3.962 1.00 0.00 H new ATOM 0 HG12 ILE A 16 24.862 4.556 -2.284 1.00 0.00 H new ATOM 0 HG13 ILE A 16 23.345 4.559 -3.162 1.00 0.00 H new ATOM 0 HG21 ILE A 16 22.123 2.209 -3.314 1.00 0.00 H new ATOM 0 HG22 ILE A 16 23.118 0.741 -3.163 1.00 0.00 H new ATOM 0 HG23 ILE A 16 22.672 1.667 -1.710 1.00 0.00 H new ATOM 0 HD11 ILE A 16 22.962 4.984 -0.750 1.00 0.00 H new ATOM 0 HD12 ILE A 16 22.214 3.445 -1.238 1.00 0.00 H new ATOM 0 HD13 ILE A 16 23.754 3.442 -0.347 1.00 0.00 H new ATOM 311 N ALA A 17 25.624 2.847 0.091 1.00 0.00 N ATOM 312 CA ALA A 17 26.175 3.739 1.112 1.00 0.00 C ATOM 313 C ALA A 17 27.464 3.160 1.699 1.00 0.00 C ATOM 314 O ALA A 17 27.939 3.618 2.741 1.00 0.00 O ATOM 315 CB ALA A 17 25.159 3.949 2.236 1.00 0.00 C ATOM 0 H ALA A 17 24.927 2.185 0.433 1.00 0.00 H new ATOM 0 HA ALA A 17 26.398 4.695 0.639 1.00 0.00 H new ATOM 0 HB1 ALA A 17 25.582 4.614 2.989 1.00 0.00 H new ATOM 0 HB2 ALA A 17 24.251 4.393 1.828 1.00 0.00 H new ATOM 0 HB3 ALA A 17 24.919 2.989 2.694 1.00 0.00 H new ATOM 321 N PHE A 18 28.019 2.148 1.041 1.00 0.00 N ATOM 322 CA PHE A 18 29.247 1.516 1.524 1.00 0.00 C ATOM 323 C PHE A 18 30.460 1.992 0.726 1.00 0.00 C ATOM 324 O PHE A 18 31.593 1.581 0.995 1.00 0.00 O ATOM 325 CB PHE A 18 29.139 -0.011 1.426 1.00 0.00 C ATOM 326 CG PHE A 18 29.583 -0.622 2.730 1.00 0.00 C ATOM 327 CD1 PHE A 18 28.665 -0.806 3.766 1.00 0.00 C ATOM 328 CD2 PHE A 18 30.921 -0.986 2.907 1.00 0.00 C ATOM 329 CE1 PHE A 18 29.083 -1.365 4.979 1.00 0.00 C ATOM 330 CE2 PHE A 18 31.340 -1.545 4.117 1.00 0.00 C ATOM 331 CZ PHE A 18 30.423 -1.731 5.156 1.00 0.00 C ATOM 0 H PHE A 18 27.645 1.749 0.180 1.00 0.00 H new ATOM 0 HA PHE A 18 29.379 1.803 2.567 1.00 0.00 H new ATOM 0 HB2 PHE A 18 28.112 -0.302 1.205 1.00 0.00 H new ATOM 0 HB3 PHE A 18 29.758 -0.380 0.608 1.00 0.00 H new ATOM 0 HD1 PHE A 18 27.633 -0.517 3.631 1.00 0.00 H new ATOM 0 HD2 PHE A 18 31.631 -0.835 2.108 1.00 0.00 H new ATOM 0 HE1 PHE A 18 28.372 -1.514 5.778 1.00 0.00 H new ATOM 0 HE2 PHE A 18 32.372 -1.833 4.250 1.00 0.00 H new ATOM 0 HZ PHE A 18 30.748 -2.156 6.094 1.00 0.00 H new ATOM 341 N LYS A 19 30.224 2.858 -0.252 1.00 0.00 N ATOM 342 CA LYS A 19 31.311 3.383 -1.075 1.00 0.00 C ATOM 343 C LYS A 19 30.955 4.769 -1.594 1.00 0.00 C ATOM 344 O LYS A 19 29.825 5.171 -1.410 1.00 0.00 O ATOM 345 CB LYS A 19 31.618 2.423 -2.236 1.00 0.00 C ATOM 346 CG LYS A 19 30.790 2.776 -3.481 1.00 0.00 C ATOM 347 CD LYS A 19 29.323 2.413 -3.266 1.00 0.00 C ATOM 348 CE LYS A 19 29.165 0.896 -3.242 1.00 0.00 C ATOM 349 NZ LYS A 19 30.061 0.271 -4.258 1.00 0.00 N1+ ATOM 350 OXT LYS A 19 31.820 5.414 -2.156 1.00 0.00 O ATOM 0 H LYS A 19 29.298 3.210 -0.495 1.00 0.00 H new ATOM 0 HA LYS A 19 32.208 3.467 -0.461 1.00 0.00 H new ATOM 0 HB2 LYS A 19 32.680 2.468 -2.477 1.00 0.00 H new ATOM 0 HB3 LYS A 19 31.403 1.399 -1.931 1.00 0.00 H new ATOM 0 HG2 LYS A 19 30.880 3.841 -3.695 1.00 0.00 H new ATOM 0 HG3 LYS A 19 31.180 2.242 -4.348 1.00 0.00 H new ATOM 0 HD2 LYS A 19 28.967 2.840 -2.328 1.00 0.00 H new ATOM 0 HD3 LYS A 19 28.713 2.839 -4.062 1.00 0.00 H new ATOM 0 HE2 LYS A 19 29.405 0.513 -2.250 1.00 0.00 H new ATOM 0 HE3 LYS A 19 28.128 0.627 -3.445 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 29.762 -0.710 -4.428 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 30.006 0.809 -5.147 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 31.040 0.278 -3.908 1.00 0.00 H new TER 364 LYS A 19