USER MOD reduce.3.24.130724 H: found=0, std=0, add=162, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 164 hydrogens (2 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 ASP N :NH3+ 171:sc= 0.47 (180deg=0.214) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -3.57 K(o=-3.6,f=-5.9!) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 3.585 7.677 1.496 1.00 0.00 N ATOM 2 CA ASP A 1 2.920 7.134 0.275 1.00 0.00 C ATOM 3 C ASP A 1 2.918 5.603 0.308 1.00 0.00 C ATOM 4 O ASP A 1 3.225 4.994 1.315 1.00 0.00 O ATOM 5 CB ASP A 1 3.754 7.647 -0.905 1.00 0.00 C ATOM 6 CG ASP A 1 5.232 7.295 -0.696 1.00 0.00 C ATOM 7 OD1 ASP A 1 6.061 7.901 -1.354 1.00 0.00 O ATOM 8 OD2 ASP A 1 5.509 6.430 0.118 1.00 0.00 O1- ATOM 0 H1 ASP A 1 3.717 8.703 1.392 1.00 0.00 H new ATOM 0 H2 ASP A 1 2.991 7.486 2.328 1.00 0.00 H new ATOM 0 H3 ASP A 1 4.511 7.220 1.619 1.00 0.00 H new ATOM 0 HA ASP A 1 1.880 7.451 0.201 1.00 0.00 H new ATOM 0 HB2 ASP A 1 3.394 7.205 -1.834 1.00 0.00 H new ATOM 0 HB3 ASP A 1 3.639 8.727 -1.000 1.00 0.00 H new ATOM 15 N ILE A 2 2.572 4.978 -0.786 1.00 0.00 N ATOM 16 CA ILE A 2 2.546 3.485 -0.822 1.00 0.00 C ATOM 17 C ILE A 2 3.601 2.954 -1.800 1.00 0.00 C ATOM 18 O ILE A 2 3.972 1.797 -1.758 1.00 0.00 O ATOM 19 CB ILE A 2 1.138 3.130 -1.308 1.00 0.00 C ATOM 20 CG1 ILE A 2 0.098 3.685 -0.326 1.00 0.00 C ATOM 21 CG2 ILE A 2 0.992 1.608 -1.400 1.00 0.00 C ATOM 22 CD1 ILE A 2 0.329 3.096 1.070 1.00 0.00 C ATOM 0 H ILE A 2 2.306 5.437 -1.657 1.00 0.00 H new ATOM 0 HA ILE A 2 2.770 3.045 0.150 1.00 0.00 H new ATOM 0 HB ILE A 2 0.977 3.569 -2.293 1.00 0.00 H new ATOM 0 HG12 ILE A 2 0.166 4.772 -0.287 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -0.907 3.441 -0.671 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -0.011 1.359 -1.746 1.00 0.00 H new ATOM 0 HG22 ILE A 2 1.726 1.214 -2.102 1.00 0.00 H new ATOM 0 HG23 ILE A 2 1.157 1.167 -0.417 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -0.414 3.495 1.761 1.00 0.00 H new ATOM 0 HD12 ILE A 2 0.238 2.011 1.027 1.00 0.00 H new ATOM 0 HD13 ILE A 2 1.327 3.363 1.417 1.00 0.00 H new ATOM 34 N PHE A 3 4.087 3.791 -2.676 1.00 0.00 N ATOM 35 CA PHE A 3 5.118 3.337 -3.658 1.00 0.00 C ATOM 36 C PHE A 3 6.479 3.962 -3.332 1.00 0.00 C ATOM 37 O PHE A 3 7.500 3.545 -3.845 1.00 0.00 O ATOM 38 CB PHE A 3 4.620 3.815 -5.029 1.00 0.00 C ATOM 39 CG PHE A 3 4.205 5.267 -4.951 1.00 0.00 C ATOM 40 CD1 PHE A 3 2.850 5.598 -4.836 1.00 0.00 C ATOM 41 CD2 PHE A 3 5.172 6.278 -4.986 1.00 0.00 C ATOM 42 CE1 PHE A 3 2.462 6.940 -4.755 1.00 0.00 C ATOM 43 CE2 PHE A 3 4.784 7.620 -4.908 1.00 0.00 C ATOM 44 CZ PHE A 3 3.429 7.952 -4.792 1.00 0.00 C ATOM 0 H PHE A 3 3.815 4.771 -2.756 1.00 0.00 H new ATOM 0 HA PHE A 3 5.252 2.255 -3.633 1.00 0.00 H new ATOM 0 HB2 PHE A 3 5.406 3.693 -5.774 1.00 0.00 H new ATOM 0 HB3 PHE A 3 3.777 3.204 -5.352 1.00 0.00 H new ATOM 0 HD1 PHE A 3 2.104 4.818 -4.810 1.00 0.00 H new ATOM 0 HD2 PHE A 3 6.218 6.022 -5.073 1.00 0.00 H new ATOM 0 HE1 PHE A 3 1.417 7.195 -4.664 1.00 0.00 H new ATOM 0 HE2 PHE A 3 5.530 8.400 -4.937 1.00 0.00 H new ATOM 0 HZ PHE A 3 3.130 8.988 -4.731 1.00 0.00 H new ATOM 54 N GLY A 4 6.504 4.956 -2.483 1.00 0.00 N ATOM 55 CA GLY A 4 7.801 5.602 -2.125 1.00 0.00 C ATOM 56 C GLY A 4 8.130 5.336 -0.652 1.00 0.00 C ATOM 57 O GLY A 4 9.120 5.816 -0.137 1.00 0.00 O ATOM 0 H GLY A 4 5.683 5.348 -2.022 1.00 0.00 H new ATOM 0 HA2 GLY A 4 8.597 5.214 -2.760 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.744 6.675 -2.305 1.00 0.00 H new ATOM 61 N ALA A 5 7.313 4.575 0.032 1.00 0.00 N ATOM 62 CA ALA A 5 7.588 4.285 1.470 1.00 0.00 C ATOM 63 C ALA A 5 8.422 3.010 1.603 1.00 0.00 C ATOM 64 O ALA A 5 9.360 2.946 2.374 1.00 0.00 O ATOM 65 CB ALA A 5 6.211 4.092 2.103 1.00 0.00 C ATOM 0 H ALA A 5 6.469 4.143 -0.344 1.00 0.00 H new ATOM 0 HA ALA A 5 8.152 5.084 1.952 1.00 0.00 H new ATOM 0 HB1 ALA A 5 6.326 3.874 3.165 1.00 0.00 H new ATOM 0 HB2 ALA A 5 5.624 5.002 1.981 1.00 0.00 H new ATOM 0 HB3 ALA A 5 5.700 3.262 1.616 1.00 0.00 H new ATOM 71 N ILE A 6 8.088 1.993 0.855 1.00 0.00 N ATOM 72 CA ILE A 6 8.860 0.719 0.933 1.00 0.00 C ATOM 73 C ILE A 6 10.170 0.836 0.142 1.00 0.00 C ATOM 74 O ILE A 6 11.067 0.029 0.290 1.00 0.00 O ATOM 75 CB ILE A 6 7.938 -0.338 0.313 1.00 0.00 C ATOM 76 CG1 ILE A 6 8.617 -1.713 0.374 1.00 0.00 C ATOM 77 CG2 ILE A 6 7.640 0.024 -1.147 1.00 0.00 C ATOM 78 CD1 ILE A 6 7.920 -2.582 1.423 1.00 0.00 C ATOM 0 H ILE A 6 7.313 1.989 0.192 1.00 0.00 H new ATOM 0 HA ILE A 6 9.139 0.465 1.956 1.00 0.00 H new ATOM 0 HB ILE A 6 7.003 -0.370 0.872 1.00 0.00 H new ATOM 0 HG12 ILE A 6 8.571 -2.196 -0.602 1.00 0.00 H new ATOM 0 HG13 ILE A 6 9.672 -1.598 0.624 1.00 0.00 H new ATOM 0 HG21 ILE A 6 6.985 -0.730 -1.582 1.00 0.00 H new ATOM 0 HG22 ILE A 6 7.151 0.997 -1.188 1.00 0.00 H new ATOM 0 HG23 ILE A 6 8.573 0.063 -1.710 1.00 0.00 H new ATOM 0 HD11 ILE A 6 8.403 -3.558 1.466 1.00 0.00 H new ATOM 0 HD12 ILE A 6 7.989 -2.100 2.398 1.00 0.00 H new ATOM 0 HD13 ILE A 6 6.871 -2.707 1.153 1.00 0.00 H new ATOM 90 N TRP A 7 10.289 1.833 -0.697 1.00 0.00 N ATOM 91 CA TRP A 7 11.544 1.991 -1.491 1.00 0.00 C ATOM 92 C TRP A 7 12.696 2.451 -0.585 1.00 0.00 C ATOM 93 O TRP A 7 13.730 1.815 -0.540 1.00 0.00 O ATOM 94 CB TRP A 7 11.221 3.048 -2.553 1.00 0.00 C ATOM 95 CG TRP A 7 11.038 2.391 -3.886 1.00 0.00 C ATOM 96 CD1 TRP A 7 10.441 1.193 -4.090 1.00 0.00 C ATOM 97 CD2 TRP A 7 11.438 2.876 -5.201 1.00 0.00 C ATOM 98 NE1 TRP A 7 10.453 0.911 -5.444 1.00 0.00 N ATOM 99 CE2 TRP A 7 11.056 1.918 -6.170 1.00 0.00 C ATOM 100 CE3 TRP A 7 12.091 4.041 -5.642 1.00 0.00 C ATOM 101 CZ2 TRP A 7 11.311 2.111 -7.528 1.00 0.00 C ATOM 102 CZ3 TRP A 7 12.349 4.238 -7.009 1.00 0.00 C ATOM 103 CH2 TRP A 7 11.960 3.275 -7.950 1.00 0.00 C ATOM 0 H TRP A 7 9.575 2.541 -0.866 1.00 0.00 H new ATOM 0 HA TRP A 7 11.864 1.053 -1.946 1.00 0.00 H new ATOM 0 HB2 TRP A 7 10.316 3.589 -2.277 1.00 0.00 H new ATOM 0 HB3 TRP A 7 12.026 3.781 -2.606 1.00 0.00 H new ATOM 0 HD1 TRP A 7 10.023 0.561 -3.321 1.00 0.00 H new ATOM 0 HE1 TRP A 7 10.064 0.063 -5.856 1.00 0.00 H new ATOM 0 HE3 TRP A 7 12.396 4.789 -4.925 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 11.009 1.366 -8.249 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 12.850 5.137 -7.337 1.00 0.00 H new ATOM 0 HH2 TRP A 7 12.161 3.432 -8.999 1.00 0.00 H new ATOM 114 N PRO A 8 12.484 3.538 0.123 1.00 0.00 N ATOM 115 CA PRO A 8 13.534 4.055 1.040 1.00 0.00 C ATOM 116 C PRO A 8 13.968 2.966 2.023 1.00 0.00 C ATOM 117 O PRO A 8 15.080 2.968 2.511 1.00 0.00 O ATOM 118 CB PRO A 8 12.848 5.196 1.786 1.00 0.00 C ATOM 119 CG PRO A 8 11.670 5.578 0.948 1.00 0.00 C ATOM 120 CD PRO A 8 11.278 4.371 0.139 1.00 0.00 C ATOM 0 HA PRO A 8 14.431 4.376 0.511 1.00 0.00 H new ATOM 0 HB2 PRO A 8 12.535 4.880 2.781 1.00 0.00 H new ATOM 0 HB3 PRO A 8 13.525 6.040 1.918 1.00 0.00 H new ATOM 0 HG2 PRO A 8 10.841 5.903 1.577 1.00 0.00 H new ATOM 0 HG3 PRO A 8 11.920 6.413 0.294 1.00 0.00 H new ATOM 0 HD2 PRO A 8 10.437 3.845 0.591 1.00 0.00 H new ATOM 0 HD3 PRO A 8 10.974 4.650 -0.870 1.00 0.00 H new ATOM 128 N LEU A 9 13.096 2.042 2.320 1.00 0.00 N ATOM 129 CA LEU A 9 13.456 0.956 3.276 1.00 0.00 C ATOM 130 C LEU A 9 14.516 0.037 2.660 1.00 0.00 C ATOM 131 O LEU A 9 15.592 -0.129 3.200 1.00 0.00 O ATOM 132 CB LEU A 9 12.153 0.194 3.517 1.00 0.00 C ATOM 133 CG LEU A 9 12.411 -0.975 4.472 1.00 0.00 C ATOM 134 CD1 LEU A 9 11.771 -0.679 5.831 1.00 0.00 C ATOM 135 CD2 LEU A 9 11.801 -2.254 3.893 1.00 0.00 C ATOM 0 H LEU A 9 12.150 1.992 1.942 1.00 0.00 H new ATOM 0 HA LEU A 9 13.877 1.343 4.204 1.00 0.00 H new ATOM 0 HB2 LEU A 9 11.402 0.862 3.938 1.00 0.00 H new ATOM 0 HB3 LEU A 9 11.756 -0.176 2.572 1.00 0.00 H new ATOM 0 HG LEU A 9 13.486 -1.107 4.597 1.00 0.00 H new ATOM 0 HD11 LEU A 9 11.956 -1.512 6.509 1.00 0.00 H new ATOM 0 HD12 LEU A 9 12.204 0.231 6.247 1.00 0.00 H new ATOM 0 HD13 LEU A 9 10.697 -0.544 5.706 1.00 0.00 H new ATOM 0 HD21 LEU A 9 11.985 -3.085 4.573 1.00 0.00 H new ATOM 0 HD22 LEU A 9 10.727 -2.120 3.766 1.00 0.00 H new ATOM 0 HD23 LEU A 9 12.256 -2.469 2.926 1.00 0.00 H new ATOM 147 N ALA A 10 14.222 -0.561 1.536 1.00 0.00 N ATOM 148 CA ALA A 10 15.217 -1.470 0.890 1.00 0.00 C ATOM 149 C ALA A 10 16.531 -0.726 0.653 1.00 0.00 C ATOM 150 O ALA A 10 17.604 -1.278 0.795 1.00 0.00 O ATOM 151 CB ALA A 10 14.585 -1.879 -0.440 1.00 0.00 C ATOM 0 H ALA A 10 13.338 -0.460 1.037 1.00 0.00 H new ATOM 0 HA ALA A 10 15.447 -2.336 1.511 1.00 0.00 H new ATOM 0 HB1 ALA A 10 15.260 -2.549 -0.973 1.00 0.00 H new ATOM 0 HB2 ALA A 10 13.640 -2.389 -0.252 1.00 0.00 H new ATOM 0 HB3 ALA A 10 14.403 -0.991 -1.045 1.00 0.00 H new ATOM 157 N LEU A 11 16.450 0.526 0.296 1.00 0.00 N ATOM 158 CA LEU A 11 17.691 1.315 0.054 1.00 0.00 C ATOM 159 C LEU A 11 18.467 1.476 1.361 1.00 0.00 C ATOM 160 O LEU A 11 19.677 1.369 1.394 1.00 0.00 O ATOM 161 CB LEU A 11 17.209 2.673 -0.458 1.00 0.00 C ATOM 162 CG LEU A 11 16.519 2.493 -1.812 1.00 0.00 C ATOM 163 CD1 LEU A 11 15.678 3.731 -2.126 1.00 0.00 C ATOM 164 CD2 LEU A 11 17.577 2.307 -2.901 1.00 0.00 C ATOM 0 H LEU A 11 15.578 1.037 0.161 1.00 0.00 H new ATOM 0 HA LEU A 11 18.359 0.831 -0.658 1.00 0.00 H new ATOM 0 HB2 LEU A 11 16.518 3.119 0.258 1.00 0.00 H new ATOM 0 HB3 LEU A 11 18.052 3.357 -0.556 1.00 0.00 H new ATOM 0 HG LEU A 11 15.873 1.615 -1.777 1.00 0.00 H new ATOM 0 HD11 LEU A 11 15.187 3.602 -3.091 1.00 0.00 H new ATOM 0 HD12 LEU A 11 14.924 3.865 -1.350 1.00 0.00 H new ATOM 0 HD13 LEU A 11 16.323 4.609 -2.162 1.00 0.00 H new ATOM 0 HD21 LEU A 11 17.087 2.179 -3.866 1.00 0.00 H new ATOM 0 HD22 LEU A 11 18.222 3.185 -2.935 1.00 0.00 H new ATOM 0 HD23 LEU A 11 18.177 1.425 -2.678 1.00 0.00 H new ATOM 176 N GLY A 12 17.777 1.727 2.441 1.00 0.00 N ATOM 177 CA GLY A 12 18.472 1.888 3.751 1.00 0.00 C ATOM 178 C GLY A 12 19.070 0.546 4.175 1.00 0.00 C ATOM 179 O GLY A 12 20.022 0.491 4.929 1.00 0.00 O ATOM 0 H GLY A 12 16.762 1.828 2.473 1.00 0.00 H new ATOM 0 HA2 GLY A 12 19.257 2.639 3.669 1.00 0.00 H new ATOM 0 HA3 GLY A 12 17.771 2.241 4.507 1.00 0.00 H new ATOM 183 N ALA A 13 18.521 -0.538 3.692 1.00 0.00 N ATOM 184 CA ALA A 13 19.062 -1.878 4.063 1.00 0.00 C ATOM 185 C ALA A 13 20.356 -2.143 3.292 1.00 0.00 C ATOM 186 O ALA A 13 21.315 -2.665 3.827 1.00 0.00 O ATOM 187 CB ALA A 13 17.979 -2.874 3.649 1.00 0.00 C ATOM 0 H ALA A 13 17.722 -0.553 3.058 1.00 0.00 H new ATOM 0 HA ALA A 13 19.296 -1.954 5.125 1.00 0.00 H new ATOM 0 HB1 ALA A 13 18.304 -3.886 3.890 1.00 0.00 H new ATOM 0 HB2 ALA A 13 17.056 -2.652 4.185 1.00 0.00 H new ATOM 0 HB3 ALA A 13 17.803 -2.795 2.576 1.00 0.00 H new ATOM 193 N LEU A 14 20.387 -1.778 2.040 1.00 0.00 N ATOM 194 CA LEU A 14 21.617 -1.997 1.225 1.00 0.00 C ATOM 195 C LEU A 14 22.680 -0.952 1.582 1.00 0.00 C ATOM 196 O LEU A 14 23.840 -1.095 1.246 1.00 0.00 O ATOM 197 CB LEU A 14 21.169 -1.831 -0.229 1.00 0.00 C ATOM 198 CG LEU A 14 20.051 -2.829 -0.547 1.00 0.00 C ATOM 199 CD1 LEU A 14 19.569 -2.614 -1.983 1.00 0.00 C ATOM 200 CD2 LEU A 14 20.583 -4.257 -0.398 1.00 0.00 C ATOM 0 H LEU A 14 19.612 -1.337 1.544 1.00 0.00 H new ATOM 0 HA LEU A 14 22.060 -2.977 1.404 1.00 0.00 H new ATOM 0 HB2 LEU A 14 20.818 -0.813 -0.397 1.00 0.00 H new ATOM 0 HB3 LEU A 14 22.013 -1.992 -0.899 1.00 0.00 H new ATOM 0 HG LEU A 14 19.221 -2.676 0.143 1.00 0.00 H new ATOM 0 HD11 LEU A 14 18.774 -3.324 -2.210 1.00 0.00 H new ATOM 0 HD12 LEU A 14 19.190 -1.598 -2.091 1.00 0.00 H new ATOM 0 HD13 LEU A 14 20.399 -2.767 -2.672 1.00 0.00 H new ATOM 0 HD21 LEU A 14 19.788 -4.967 -0.624 1.00 0.00 H new ATOM 0 HD22 LEU A 14 21.413 -4.410 -1.088 1.00 0.00 H new ATOM 0 HD23 LEU A 14 20.928 -4.412 0.624 1.00 0.00 H new ATOM 212 N LYS A 15 22.295 0.100 2.261 1.00 0.00 N ATOM 213 CA LYS A 15 23.287 1.150 2.635 1.00 0.00 C ATOM 214 C LYS A 15 24.138 0.676 3.815 1.00 0.00 C ATOM 215 O LYS A 15 25.350 0.753 3.787 1.00 0.00 O ATOM 216 CB LYS A 15 22.447 2.368 3.030 1.00 0.00 C ATOM 217 CG LYS A 15 23.370 3.536 3.387 1.00 0.00 C ATOM 218 CD LYS A 15 22.735 4.371 4.503 1.00 0.00 C ATOM 219 CE LYS A 15 23.464 4.105 5.822 1.00 0.00 C ATOM 220 NZ LYS A 15 24.441 5.222 5.952 1.00 0.00 N1+ ATOM 0 H LYS A 15 21.339 0.275 2.571 1.00 0.00 H new ATOM 0 HA LYS A 15 23.975 1.378 1.821 1.00 0.00 H new ATOM 0 HB2 LYS A 15 21.789 2.650 2.208 1.00 0.00 H new ATOM 0 HB3 LYS A 15 21.810 2.123 3.879 1.00 0.00 H new ATOM 0 HG2 LYS A 15 24.341 3.160 3.708 1.00 0.00 H new ATOM 0 HG3 LYS A 15 23.544 4.157 2.508 1.00 0.00 H new ATOM 0 HD2 LYS A 15 22.789 5.431 4.253 1.00 0.00 H new ATOM 0 HD3 LYS A 15 21.679 4.120 4.603 1.00 0.00 H new ATOM 0 HE2 LYS A 15 22.769 4.089 6.661 1.00 0.00 H new ATOM 0 HE3 LYS A 15 23.968 3.139 5.807 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 24.981 5.110 6.834 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 25.094 5.208 5.142 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 23.932 6.128 5.971 1.00 0.00 H new ATOM 234 N ASN A 16 23.514 0.178 4.848 1.00 0.00 N ATOM 235 CA ASN A 16 24.291 -0.310 6.025 1.00 0.00 C ATOM 236 C ASN A 16 25.150 -1.518 5.628 1.00 0.00 C ATOM 237 O ASN A 16 26.037 -1.925 6.352 1.00 0.00 O ATOM 238 CB ASN A 16 23.241 -0.714 7.063 1.00 0.00 C ATOM 239 CG ASN A 16 22.324 -1.791 6.480 1.00 0.00 C ATOM 240 OD1 ASN A 16 21.224 -1.503 6.051 1.00 0.00 O ATOM 241 ND2 ASN A 16 22.733 -3.031 6.444 1.00 0.00 N ATOM 0 H ASN A 16 22.501 0.088 4.928 1.00 0.00 H new ATOM 0 HA ASN A 16 24.970 0.450 6.412 1.00 0.00 H new ATOM 0 HB2 ASN A 16 23.730 -1.088 7.962 1.00 0.00 H new ATOM 0 HB3 ASN A 16 22.654 0.156 7.358 1.00 0.00 H new ATOM 0 HD21 ASN A 16 22.129 -3.756 6.056 1.00 0.00 H new ATOM 0 HD22 ASN A 16 23.656 -3.274 6.804 1.00 0.00 H new ATOM 248 N LEU A 17 24.890 -2.093 4.482 1.00 0.00 N ATOM 249 CA LEU A 17 25.685 -3.272 4.034 1.00 0.00 C ATOM 250 C LEU A 17 27.104 -2.833 3.650 1.00 0.00 C ATOM 251 O LEU A 17 28.077 -3.276 4.228 1.00 0.00 O ATOM 252 CB LEU A 17 24.921 -3.815 2.818 1.00 0.00 C ATOM 253 CG LEU A 17 25.817 -4.746 1.994 1.00 0.00 C ATOM 254 CD1 LEU A 17 26.322 -5.893 2.875 1.00 0.00 C ATOM 255 CD2 LEU A 17 25.013 -5.322 0.826 1.00 0.00 C ATOM 0 H LEU A 17 24.159 -1.795 3.836 1.00 0.00 H new ATOM 0 HA LEU A 17 25.796 -4.029 4.810 1.00 0.00 H new ATOM 0 HB2 LEU A 17 24.034 -4.354 3.150 1.00 0.00 H new ATOM 0 HB3 LEU A 17 24.578 -2.987 2.197 1.00 0.00 H new ATOM 0 HG LEU A 17 26.668 -4.182 1.613 1.00 0.00 H new ATOM 0 HD11 LEU A 17 26.959 -6.552 2.285 1.00 0.00 H new ATOM 0 HD12 LEU A 17 26.895 -5.487 3.709 1.00 0.00 H new ATOM 0 HD13 LEU A 17 25.473 -6.458 3.259 1.00 0.00 H new ATOM 0 HD21 LEU A 17 25.649 -5.985 0.238 1.00 0.00 H new ATOM 0 HD22 LEU A 17 24.162 -5.883 1.212 1.00 0.00 H new ATOM 0 HD23 LEU A 17 24.655 -4.509 0.195 1.00 0.00 H new ATOM 267 N ILE A 18 27.226 -1.966 2.681 1.00 0.00 N ATOM 268 CA ILE A 18 28.583 -1.499 2.259 1.00 0.00 C ATOM 269 C ILE A 18 28.572 0.014 2.034 1.00 0.00 C ATOM 270 O ILE A 18 29.376 0.544 1.291 1.00 0.00 O ATOM 271 CB ILE A 18 28.869 -2.220 0.940 1.00 0.00 C ATOM 272 CG1 ILE A 18 27.712 -1.968 -0.027 1.00 0.00 C ATOM 273 CG2 ILE A 18 29.024 -3.723 1.190 1.00 0.00 C ATOM 274 CD1 ILE A 18 28.073 -2.506 -1.412 1.00 0.00 C ATOM 0 H ILE A 18 26.447 -1.560 2.163 1.00 0.00 H new ATOM 0 HA ILE A 18 29.339 -1.713 3.015 1.00 0.00 H new ATOM 0 HB ILE A 18 29.795 -1.840 0.508 1.00 0.00 H new ATOM 0 HG12 ILE A 18 26.807 -2.454 0.338 1.00 0.00 H new ATOM 0 HG13 ILE A 18 27.499 -0.901 -0.085 1.00 0.00 H new ATOM 0 HG21 ILE A 18 29.227 -4.230 0.247 1.00 0.00 H new ATOM 0 HG22 ILE A 18 29.851 -3.894 1.879 1.00 0.00 H new ATOM 0 HG23 ILE A 18 28.104 -4.117 1.622 1.00 0.00 H new ATOM 0 HD11 ILE A 18 27.247 -2.325 -2.099 1.00 0.00 H new ATOM 0 HD12 ILE A 18 28.966 -2.000 -1.777 1.00 0.00 H new ATOM 0 HD13 ILE A 18 28.264 -3.577 -1.348 1.00 0.00 H new ATOM 286 N LYS A 19 27.663 0.710 2.658 1.00 0.00 N ATOM 287 CA LYS A 19 27.595 2.187 2.466 1.00 0.00 C ATOM 288 C LYS A 19 27.512 2.893 3.822 1.00 0.00 C ATOM 289 O LYS A 19 27.018 3.999 3.919 1.00 0.00 O ATOM 290 CB LYS A 19 26.317 2.431 1.654 1.00 0.00 C ATOM 291 CG LYS A 19 26.140 1.333 0.598 1.00 0.00 C ATOM 292 CD LYS A 19 25.421 1.910 -0.623 1.00 0.00 C ATOM 293 CE LYS A 19 26.401 2.754 -1.442 1.00 0.00 C ATOM 294 NZ LYS A 19 25.617 3.944 -1.874 1.00 0.00 N1+ ATOM 0 H LYS A 19 26.965 0.321 3.292 1.00 0.00 H new ATOM 0 HA LYS A 19 28.478 2.575 1.958 1.00 0.00 H new ATOM 0 HB2 LYS A 19 25.453 2.448 2.319 1.00 0.00 H new ATOM 0 HB3 LYS A 19 26.366 3.406 1.170 1.00 0.00 H new ATOM 0 HG2 LYS A 19 27.112 0.934 0.306 1.00 0.00 H new ATOM 0 HG3 LYS A 19 25.567 0.504 1.013 1.00 0.00 H new ATOM 0 HD2 LYS A 19 25.019 1.103 -1.236 1.00 0.00 H new ATOM 0 HD3 LYS A 19 24.576 2.521 -0.305 1.00 0.00 H new ATOM 0 HE2 LYS A 19 27.265 3.046 -0.845 1.00 0.00 H new ATOM 0 HE3 LYS A 19 26.780 2.198 -2.300 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 26.222 4.571 -2.442 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 24.805 3.636 -2.446 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 25.275 4.457 -1.037 1.00 0.00 H new HETATM 308 N NH2 A 20 27.979 2.294 4.883 1.00 0.00 N TER 311 NH2 A 20