USER MOD reduce.3.24.130724 H: found=0, std=0, add=174, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 176 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 TRP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 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 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0815) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 -14.096 -17.556 -4.773 1.00 0.00 N ATOM 2 CA TRP A 1 -14.455 -16.130 -4.790 1.00 0.00 C ATOM 3 C TRP A 1 -13.232 -15.242 -4.571 1.00 0.00 C ATOM 4 O TRP A 1 -12.742 -15.128 -3.450 1.00 0.00 O ATOM 5 CB TRP A 1 -15.587 -15.833 -3.804 1.00 0.00 C ATOM 6 CG TRP A 1 -15.889 -14.384 -3.582 1.00 0.00 C ATOM 7 CD1 TRP A 1 -16.532 -13.577 -4.455 1.00 0.00 C ATOM 8 CD2 TRP A 1 -15.533 -13.530 -2.452 1.00 0.00 C ATOM 9 NE1 TRP A 1 -16.598 -12.296 -3.954 1.00 0.00 N ATOM 10 CE2 TRP A 1 -15.975 -12.204 -2.725 1.00 0.00 C ATOM 11 CE3 TRP A 1 -14.895 -13.743 -1.214 1.00 0.00 C ATOM 12 CZ2 TRP A 1 -15.753 -11.142 -1.840 1.00 0.00 C ATOM 13 CZ3 TRP A 1 -14.703 -12.687 -0.304 1.00 0.00 C ATOM 14 CH2 TRP A 1 -15.123 -11.388 -0.617 1.00 0.00 C ATOM 0 H1 TRP A 1 -14.949 -18.131 -4.925 1.00 0.00 H new ATOM 0 H2 TRP A 1 -13.409 -17.750 -5.529 1.00 0.00 H new ATOM 0 H3 TRP A 1 -13.675 -17.797 -3.853 1.00 0.00 H new ATOM 0 HA TRP A 1 -14.834 -15.889 -5.783 1.00 0.00 H new ATOM 0 HB2 TRP A 1 -16.493 -16.324 -4.160 1.00 0.00 H new ATOM 0 HB3 TRP A 1 -15.336 -16.284 -2.844 1.00 0.00 H new ATOM 0 HD1 TRP A 1 -16.935 -13.891 -5.406 1.00 0.00 H new ATOM 0 HE1 TRP A 1 -17.049 -11.515 -4.430 1.00 0.00 H new ATOM 0 HE3 TRP A 1 -14.547 -14.733 -0.959 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 -16.066 -10.142 -2.100 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 -14.227 -12.880 0.646 1.00 0.00 H new ATOM 0 HH2 TRP A 1 -14.961 -10.581 0.083 1.00 0.00 H new ATOM 27 N ASP A 2 -12.746 -14.619 -5.648 1.00 0.00 N ATOM 28 CA ASP A 2 -11.559 -13.769 -5.614 1.00 0.00 C ATOM 29 C ASP A 2 -11.575 -12.600 -6.608 1.00 0.00 C ATOM 30 O ASP A 2 -10.633 -12.429 -7.378 1.00 0.00 O ATOM 31 CB ASP A 2 -10.276 -14.603 -5.714 1.00 0.00 C ATOM 32 CG ASP A 2 -10.297 -15.641 -6.838 1.00 0.00 C ATOM 33 OD1 ASP A 2 -11.197 -15.571 -7.702 1.00 0.00 O ATOM 34 OD2 ASP A 2 -9.395 -16.511 -6.827 1.00 0.00 O1- ATOM 0 H ASP A 2 -13.170 -14.693 -6.573 1.00 0.00 H new ATOM 0 HA ASP A 2 -11.577 -13.286 -4.637 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -9.430 -13.933 -5.867 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -10.111 -15.113 -4.765 1.00 0.00 H new ATOM 39 N PRO A 3 -12.642 -11.785 -6.608 1.00 0.00 N ATOM 40 CA PRO A 3 -12.810 -10.667 -7.528 1.00 0.00 C ATOM 41 C PRO A 3 -11.763 -9.569 -7.303 1.00 0.00 C ATOM 42 O PRO A 3 -11.548 -8.737 -8.183 1.00 0.00 O ATOM 43 CB PRO A 3 -14.220 -10.137 -7.243 1.00 0.00 C ATOM 44 CG PRO A 3 -14.447 -10.520 -5.782 1.00 0.00 C ATOM 45 CD PRO A 3 -13.769 -11.881 -5.701 1.00 0.00 C ATOM 0 HA PRO A 3 -12.679 -10.983 -8.563 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -14.283 -9.059 -7.391 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -14.962 -10.593 -7.899 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -13.999 -9.800 -5.097 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -15.507 -10.577 -5.535 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -13.442 -12.101 -4.685 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -14.449 -12.680 -5.997 1.00 0.00 H new ATOM 53 N TYR A 4 -11.117 -9.569 -6.134 1.00 0.00 N ATOM 54 CA TYR A 4 -10.063 -8.627 -5.771 1.00 0.00 C ATOM 55 C TYR A 4 -9.326 -9.274 -4.601 1.00 0.00 C ATOM 56 O TYR A 4 -9.380 -10.494 -4.444 1.00 0.00 O ATOM 57 CB TYR A 4 -10.700 -7.279 -5.379 1.00 0.00 C ATOM 58 CG TYR A 4 -11.560 -7.286 -4.133 1.00 0.00 C ATOM 59 CD1 TYR A 4 -12.916 -7.628 -4.233 1.00 0.00 C ATOM 60 CD2 TYR A 4 -11.020 -6.939 -2.886 1.00 0.00 C ATOM 61 CE1 TYR A 4 -13.727 -7.659 -3.091 1.00 0.00 C ATOM 62 CE2 TYR A 4 -11.823 -6.970 -1.738 1.00 0.00 C ATOM 63 CZ TYR A 4 -13.180 -7.335 -1.834 1.00 0.00 C ATOM 64 OH TYR A 4 -13.959 -7.376 -0.719 1.00 0.00 O ATOM 0 H TYR A 4 -11.320 -10.244 -5.396 1.00 0.00 H new ATOM 0 HA TYR A 4 -9.372 -8.421 -6.588 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -9.902 -6.550 -5.241 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -11.308 -6.931 -6.214 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -13.338 -7.869 -5.197 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -9.983 -6.647 -2.810 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -14.769 -7.931 -3.174 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -11.401 -6.714 -0.778 1.00 0.00 H new ATOM 0 HH TYR A 4 -13.424 -7.125 0.063 1.00 0.00 H new ATOM 74 N PHE A 5 -8.640 -8.472 -3.781 1.00 0.00 N ATOM 75 CA PHE A 5 -7.986 -8.904 -2.550 1.00 0.00 C ATOM 76 C PHE A 5 -8.847 -9.565 -1.464 1.00 0.00 C ATOM 77 O PHE A 5 -8.580 -9.413 -0.273 1.00 0.00 O ATOM 78 CB PHE A 5 -7.038 -7.834 -2.011 1.00 0.00 C ATOM 79 CG PHE A 5 -5.714 -7.782 -2.736 1.00 0.00 C ATOM 80 CD1 PHE A 5 -4.770 -8.792 -2.511 1.00 0.00 C ATOM 81 CD2 PHE A 5 -5.424 -6.739 -3.625 1.00 0.00 C ATOM 82 CE1 PHE A 5 -3.530 -8.759 -3.158 1.00 0.00 C ATOM 83 CE2 PHE A 5 -4.184 -6.707 -4.278 1.00 0.00 C ATOM 84 CZ PHE A 5 -3.236 -7.713 -4.043 1.00 0.00 C ATOM 0 H PHE A 5 -8.523 -7.475 -3.964 1.00 0.00 H new ATOM 0 HA PHE A 5 -7.398 -9.761 -2.878 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -7.522 -6.860 -2.085 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -6.857 -8.020 -0.952 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -5.001 -9.601 -1.834 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -6.153 -5.963 -3.807 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -2.803 -9.536 -2.976 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -3.958 -5.905 -4.965 1.00 0.00 H new ATOM 0 HZ PHE A 5 -2.280 -7.682 -4.544 1.00 0.00 H new ATOM 94 N ALA A 6 -9.880 -10.303 -1.868 1.00 0.00 N ATOM 95 CA ALA A 6 -10.764 -11.019 -0.963 1.00 0.00 C ATOM 96 C ALA A 6 -10.007 -12.069 -0.137 1.00 0.00 C ATOM 97 O ALA A 6 -10.523 -12.549 0.870 1.00 0.00 O ATOM 98 CB ALA A 6 -11.835 -11.693 -1.811 1.00 0.00 C ATOM 0 H ALA A 6 -10.126 -10.419 -2.851 1.00 0.00 H new ATOM 0 HA ALA A 6 -11.204 -10.318 -0.254 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -12.519 -12.242 -1.164 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -12.389 -10.936 -2.366 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -11.364 -12.384 -2.510 1.00 0.00 H new ATOM 104 N GLY A 7 -8.788 -12.428 -0.557 1.00 0.00 N ATOM 105 CA GLY A 7 -7.967 -13.408 0.143 1.00 0.00 C ATOM 106 C GLY A 7 -6.721 -13.810 -0.648 1.00 0.00 C ATOM 107 O GLY A 7 -5.990 -14.709 -0.233 1.00 0.00 O ATOM 0 H GLY A 7 -8.348 -12.044 -1.393 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -7.664 -12.999 1.107 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -8.565 -14.296 0.347 1.00 0.00 H new ATOM 111 N VAL A 8 -6.471 -13.151 -1.785 1.00 0.00 N ATOM 112 CA VAL A 8 -5.358 -13.469 -2.679 1.00 0.00 C ATOM 113 C VAL A 8 -3.983 -13.240 -2.055 1.00 0.00 C ATOM 114 O VAL A 8 -2.977 -13.688 -2.601 1.00 0.00 O ATOM 115 CB VAL A 8 -5.518 -12.700 -4.000 1.00 0.00 C ATOM 116 CG1 VAL A 8 -4.584 -13.239 -5.086 1.00 0.00 C ATOM 117 CG2 VAL A 8 -6.954 -12.791 -4.522 1.00 0.00 C ATOM 0 H VAL A 8 -7.044 -12.373 -2.112 1.00 0.00 H new ATOM 0 HA VAL A 8 -5.401 -14.540 -2.877 1.00 0.00 H new ATOM 0 HB VAL A 8 -5.263 -11.663 -3.783 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -4.727 -12.670 -6.004 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -3.549 -13.143 -4.757 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -4.810 -14.289 -5.271 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -7.037 -12.238 -5.457 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -7.213 -13.836 -4.694 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -7.636 -12.365 -3.787 1.00 0.00 H new ATOM 127 N LYS A 9 -3.908 -12.545 -0.915 1.00 0.00 N ATOM 128 CA LYS A 9 -2.622 -12.244 -0.291 1.00 0.00 C ATOM 129 C LYS A 9 -1.892 -13.514 0.144 1.00 0.00 C ATOM 130 O LYS A 9 -0.703 -13.455 0.459 1.00 0.00 O ATOM 131 CB LYS A 9 -2.805 -11.303 0.904 1.00 0.00 C ATOM 132 CG LYS A 9 -3.492 -10.000 0.489 1.00 0.00 C ATOM 133 CD LYS A 9 -3.496 -8.991 1.638 1.00 0.00 C ATOM 134 CE LYS A 9 -4.291 -9.524 2.831 1.00 0.00 C ATOM 135 NZ LYS A 9 -4.320 -8.538 3.927 1.00 0.00 N1+ ATOM 0 H LYS A 9 -4.718 -12.184 -0.411 1.00 0.00 H new ATOM 0 HA LYS A 9 -2.008 -11.746 -1.041 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -3.397 -11.800 1.673 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -1.834 -11.079 1.345 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -2.979 -9.573 -0.373 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.516 -10.208 0.179 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -2.472 -8.779 1.944 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -3.929 -8.050 1.299 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -5.309 -9.757 2.520 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -3.845 -10.454 3.184 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -4.865 -8.922 4.725 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -3.348 -8.335 4.237 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -4.767 -7.661 3.593 1.00 0.00 H new ATOM 149 N LYS A 10 -2.582 -14.661 0.163 1.00 0.00 N ATOM 150 CA LYS A 10 -1.945 -15.931 0.500 1.00 0.00 C ATOM 151 C LYS A 10 -0.958 -16.340 -0.592 1.00 0.00 C ATOM 152 O LYS A 10 -0.039 -17.115 -0.333 1.00 0.00 O ATOM 153 CB LYS A 10 -3.018 -17.006 0.700 1.00 0.00 C ATOM 154 CG LYS A 10 -3.795 -17.294 -0.583 1.00 0.00 C ATOM 155 CD LYS A 10 -4.901 -18.297 -0.268 1.00 0.00 C ATOM 156 CE LYS A 10 -5.901 -18.276 -1.417 1.00 0.00 C ATOM 157 NZ LYS A 10 -6.999 -19.236 -1.203 1.00 0.00 N1+ ATOM 0 H LYS A 10 -3.577 -14.731 -0.051 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.386 -15.817 1.429 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -2.548 -17.924 1.052 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.711 -16.685 1.478 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -4.221 -16.373 -0.982 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -3.128 -17.694 -1.347 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -4.484 -19.297 -0.144 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -5.393 -18.039 0.670 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -6.311 -17.272 -1.524 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -5.388 -18.512 -2.350 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -7.659 -19.193 -2.005 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -6.610 -20.197 -1.126 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -7.504 -18.996 -0.326 1.00 0.00 H new ATOM 171 N LEU A 11 -1.143 -15.823 -1.811 1.00 0.00 N ATOM 172 CA LEU A 11 -0.217 -16.070 -2.905 1.00 0.00 C ATOM 173 C LEU A 11 0.866 -14.991 -2.915 1.00 0.00 C ATOM 174 O LEU A 11 2.035 -15.285 -3.143 1.00 0.00 O ATOM 175 CB LEU A 11 -0.988 -16.090 -4.225 1.00 0.00 C ATOM 176 CG LEU A 11 -0.068 -16.238 -5.437 1.00 0.00 C ATOM 177 CD1 LEU A 11 0.701 -17.560 -5.391 1.00 0.00 C ATOM 178 CD2 LEU A 11 -0.904 -16.204 -6.715 1.00 0.00 C ATOM 0 H LEU A 11 -1.933 -15.228 -2.059 1.00 0.00 H new ATOM 0 HA LEU A 11 0.268 -17.037 -2.773 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -1.703 -16.913 -4.212 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -1.564 -15.169 -4.320 1.00 0.00 H new ATOM 0 HG LEU A 11 0.646 -15.415 -5.422 1.00 0.00 H new ATOM 0 HD11 LEU A 11 1.347 -17.636 -6.266 1.00 0.00 H new ATOM 0 HD12 LEU A 11 1.309 -17.596 -4.487 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -0.004 -18.391 -5.387 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -0.250 -16.309 -7.581 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -1.623 -17.023 -6.701 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -1.437 -15.255 -6.776 1.00 0.00 H new ATOM 190 N THR A 12 0.475 -13.738 -2.667 1.00 0.00 N ATOM 191 CA THR A 12 1.436 -12.644 -2.645 1.00 0.00 C ATOM 192 C THR A 12 2.438 -12.708 -1.501 1.00 0.00 C ATOM 193 O THR A 12 3.549 -12.195 -1.630 1.00 0.00 O ATOM 194 CB THR A 12 0.752 -11.277 -2.753 1.00 0.00 C ATOM 195 OG1 THR A 12 0.392 -10.810 -1.474 1.00 0.00 O ATOM 196 CG2 THR A 12 -0.489 -11.323 -3.644 1.00 0.00 C ATOM 0 H THR A 12 -0.489 -13.463 -2.481 1.00 0.00 H new ATOM 0 HA THR A 12 2.040 -12.777 -3.543 1.00 0.00 H new ATOM 0 HB THR A 12 1.469 -10.595 -3.210 1.00 0.00 H new ATOM 0 HG1 THR A 12 -0.042 -9.935 -1.555 1.00 0.00 H new ATOM 0 HG21 THR A 12 -0.940 -10.332 -3.691 1.00 0.00 H new ATOM 0 HG22 THR A 12 -0.205 -11.640 -4.647 1.00 0.00 H new ATOM 0 HG23 THR A 12 -1.208 -12.030 -3.230 1.00 0.00 H new ATOM 204 N LYS A 13 2.068 -13.339 -0.380 1.00 0.00 N ATOM 205 CA LYS A 13 2.982 -13.510 0.739 1.00 0.00 C ATOM 206 C LYS A 13 4.179 -14.363 0.328 1.00 0.00 C ATOM 207 O LYS A 13 5.269 -14.203 0.878 1.00 0.00 O ATOM 208 CB LYS A 13 2.209 -14.141 1.902 1.00 0.00 C ATOM 209 CG LYS A 13 3.125 -14.399 3.103 1.00 0.00 C ATOM 210 CD LYS A 13 2.344 -14.982 4.286 1.00 0.00 C ATOM 211 CE LYS A 13 1.251 -14.032 4.786 1.00 0.00 C ATOM 212 NZ LYS A 13 1.817 -12.768 5.305 1.00 0.00 N1+ ATOM 0 H LYS A 13 1.141 -13.737 -0.231 1.00 0.00 H new ATOM 0 HA LYS A 13 3.376 -12.544 1.055 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.393 -13.482 2.199 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.759 -15.079 1.576 1.00 0.00 H new ATOM 0 HG2 LYS A 13 3.920 -15.087 2.815 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.604 -13.467 3.405 1.00 0.00 H new ATOM 0 HD2 LYS A 13 1.892 -15.928 3.989 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.033 -15.200 5.102 1.00 0.00 H new ATOM 0 HE2 LYS A 13 0.559 -13.813 3.972 1.00 0.00 H new ATOM 0 HE3 LYS A 13 0.675 -14.522 5.571 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 1.064 -12.210 5.756 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 2.557 -12.980 6.004 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 2.228 -12.224 4.520 1.00 0.00 H new ATOM 226 N ALA A 14 3.978 -15.268 -0.637 1.00 0.00 N ATOM 227 CA ALA A 14 5.050 -16.090 -1.170 1.00 0.00 C ATOM 228 C ALA A 14 5.802 -15.357 -2.285 1.00 0.00 C ATOM 229 O ALA A 14 7.000 -15.578 -2.459 1.00 0.00 O ATOM 230 CB ALA A 14 4.457 -17.399 -1.694 1.00 0.00 C ATOM 0 H ALA A 14 3.068 -15.444 -1.063 1.00 0.00 H new ATOM 0 HA ALA A 14 5.766 -16.303 -0.376 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.254 -18.024 -2.097 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.960 -17.925 -0.879 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.734 -17.182 -2.480 1.00 0.00 H new ATOM 236 N ILE A 15 5.119 -14.492 -3.039 1.00 0.00 N ATOM 237 CA ILE A 15 5.747 -13.773 -4.143 1.00 0.00 C ATOM 238 C ILE A 15 6.669 -12.670 -3.630 1.00 0.00 C ATOM 239 O ILE A 15 7.726 -12.438 -4.213 1.00 0.00 O ATOM 240 CB ILE A 15 4.662 -13.211 -5.072 1.00 0.00 C ATOM 241 CG1 ILE A 15 3.958 -14.372 -5.785 1.00 0.00 C ATOM 242 CG2 ILE A 15 5.268 -12.250 -6.101 1.00 0.00 C ATOM 243 CD1 ILE A 15 2.690 -13.912 -6.502 1.00 0.00 C ATOM 0 H ILE A 15 4.132 -14.275 -2.903 1.00 0.00 H new ATOM 0 HA ILE A 15 6.367 -14.467 -4.710 1.00 0.00 H new ATOM 0 HB ILE A 15 3.940 -12.654 -4.476 1.00 0.00 H new ATOM 0 HG12 ILE A 15 4.640 -14.823 -6.506 1.00 0.00 H new ATOM 0 HG13 ILE A 15 3.705 -15.145 -5.059 1.00 0.00 H new ATOM 0 HG21 ILE A 15 4.480 -11.865 -6.748 1.00 0.00 H new ATOM 0 HG22 ILE A 15 5.751 -11.421 -5.584 1.00 0.00 H new ATOM 0 HG23 ILE A 15 6.005 -12.780 -6.704 1.00 0.00 H new ATOM 0 HD11 ILE A 15 2.221 -14.764 -6.994 1.00 0.00 H new ATOM 0 HD12 ILE A 15 1.997 -13.485 -5.777 1.00 0.00 H new ATOM 0 HD13 ILE A 15 2.946 -13.158 -7.247 1.00 0.00 H new ATOM 255 N LEU A 16 6.289 -11.987 -2.548 1.00 0.00 N ATOM 256 CA LEU A 16 7.118 -10.931 -1.986 1.00 0.00 C ATOM 257 C LEU A 16 8.410 -11.512 -1.400 1.00 0.00 C ATOM 258 O LEU A 16 9.347 -10.760 -1.135 1.00 0.00 O ATOM 259 CB LEU A 16 6.328 -10.171 -0.914 1.00 0.00 C ATOM 260 CG LEU A 16 5.630 -8.931 -1.487 1.00 0.00 C ATOM 261 CD1 LEU A 16 4.614 -9.275 -2.580 1.00 0.00 C ATOM 262 CD2 LEU A 16 4.901 -8.199 -0.362 1.00 0.00 C ATOM 0 H LEU A 16 5.415 -12.149 -2.048 1.00 0.00 H new ATOM 0 HA LEU A 16 7.394 -10.236 -2.779 1.00 0.00 H new ATOM 0 HB2 LEU A 16 5.584 -10.835 -0.473 1.00 0.00 H new ATOM 0 HB3 LEU A 16 7.002 -9.870 -0.112 1.00 0.00 H new ATOM 0 HG LEU A 16 6.403 -8.306 -1.934 1.00 0.00 H new ATOM 0 HD11 LEU A 16 4.152 -8.359 -2.948 1.00 0.00 H new ATOM 0 HD12 LEU A 16 5.121 -9.781 -3.402 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.845 -9.930 -2.169 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.403 -7.317 -0.765 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.160 -8.862 0.083 1.00 0.00 H new ATOM 0 HD23 LEU A 16 5.619 -7.895 0.399 1.00 0.00 H new ATOM 274 N ALA A 17 8.471 -12.834 -1.205 1.00 0.00 N ATOM 275 CA ALA A 17 9.688 -13.498 -0.762 1.00 0.00 C ATOM 276 C ALA A 17 10.590 -13.830 -1.950 1.00 0.00 C ATOM 277 O ALA A 17 11.796 -14.001 -1.782 1.00 0.00 O ATOM 278 CB ALA A 17 9.316 -14.777 -0.011 1.00 0.00 C ATOM 0 H ALA A 17 7.682 -13.464 -1.350 1.00 0.00 H new ATOM 0 HA ALA A 17 10.236 -12.828 -0.100 1.00 0.00 H new ATOM 0 HB1 ALA A 17 10.224 -15.279 0.324 1.00 0.00 H new ATOM 0 HB2 ALA A 17 8.701 -14.526 0.853 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.758 -15.439 -0.674 1.00 0.00 H new ATOM 284 N VAL A 18 10.007 -13.920 -3.152 1.00 0.00 N ATOM 285 CA VAL A 18 10.748 -14.230 -4.370 1.00 0.00 C ATOM 286 C VAL A 18 11.323 -12.941 -4.960 1.00 0.00 C ATOM 287 O VAL A 18 12.365 -12.977 -5.610 1.00 0.00 O ATOM 288 CB VAL A 18 9.800 -14.913 -5.361 1.00 0.00 C ATOM 289 CG1 VAL A 18 10.454 -15.083 -6.734 1.00 0.00 C ATOM 290 CG2 VAL A 18 9.413 -16.297 -4.843 1.00 0.00 C ATOM 0 H VAL A 18 9.008 -13.779 -3.302 1.00 0.00 H new ATOM 0 HA VAL A 18 11.577 -14.903 -4.152 1.00 0.00 H new ATOM 0 HB VAL A 18 8.919 -14.278 -5.460 1.00 0.00 H new ATOM 0 HG11 VAL A 18 9.754 -15.571 -7.413 1.00 0.00 H new ATOM 0 HG12 VAL A 18 10.724 -14.105 -7.132 1.00 0.00 H new ATOM 0 HG13 VAL A 18 11.351 -15.695 -6.637 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.739 -16.776 -5.553 1.00 0.00 H new ATOM 0 HG22 VAL A 18 10.310 -16.906 -4.727 1.00 0.00 H new ATOM 0 HG23 VAL A 18 8.914 -16.198 -3.879 1.00 0.00 H new ATOM 300 N ARG A 19 10.654 -11.804 -4.739 1.00 0.00 N ATOM 301 CA ARG A 19 11.139 -10.510 -5.206 1.00 0.00 C ATOM 302 C ARG A 19 12.381 -10.083 -4.428 1.00 0.00 C ATOM 303 O ARG A 19 12.616 -10.547 -3.313 1.00 0.00 O ATOM 304 CB ARG A 19 10.038 -9.454 -5.082 1.00 0.00 C ATOM 305 CG ARG A 19 8.830 -9.744 -5.979 1.00 0.00 C ATOM 306 CD ARG A 19 9.213 -9.725 -7.460 1.00 0.00 C ATOM 307 NE ARG A 19 8.018 -9.890 -8.301 1.00 0.00 N ATOM 308 CZ ARG A 19 7.728 -10.984 -9.007 1.00 0.00 C ATOM 309 NH1 ARG A 19 8.533 -12.044 -8.998 1.00 0.00 N1+ ATOM 310 NH2 ARG A 19 6.618 -11.023 -9.737 1.00 0.00 N ATOM 0 H ARG A 19 9.768 -11.759 -4.235 1.00 0.00 H new ATOM 0 HA ARG A 19 11.414 -10.605 -6.257 1.00 0.00 H new ATOM 0 HB2 ARG A 19 9.709 -9.400 -4.044 1.00 0.00 H new ATOM 0 HB3 ARG A 19 10.448 -8.477 -5.338 1.00 0.00 H new ATOM 0 HG2 ARG A 19 8.411 -10.717 -5.723 1.00 0.00 H new ATOM 0 HG3 ARG A 19 8.052 -9.003 -5.794 1.00 0.00 H new ATOM 0 HD2 ARG A 19 9.709 -8.785 -7.702 1.00 0.00 H new ATOM 0 HD3 ARG A 19 9.925 -10.524 -7.668 1.00 0.00 H new ATOM 0 HE ARG A 19 7.362 -9.110 -8.348 1.00 0.00 H new ATOM 0 HH11 ARG A 19 9.390 -12.029 -8.444 1.00 0.00 H new ATOM 0 HH12 ARG A 19 8.293 -12.871 -9.545 1.00 0.00 H new ATOM 0 HH21 ARG A 19 5.992 -10.218 -9.756 1.00 0.00 H new ATOM 0 HH22 ARG A 19 6.393 -11.858 -10.278 1.00 0.00 H new ATOM 324 N ALA A 20 13.173 -9.194 -5.029 1.00 0.00 N ATOM 325 CA ALA A 20 14.407 -8.704 -4.439 1.00 0.00 C ATOM 326 C ALA A 20 14.146 -7.642 -3.362 1.00 0.00 C ATOM 327 O ALA A 20 15.081 -7.171 -2.720 1.00 0.00 O ATOM 328 CB ALA A 20 15.281 -8.142 -5.557 1.00 0.00 C ATOM 0 H ALA A 20 12.970 -8.795 -5.945 1.00 0.00 H new ATOM 0 HA ALA A 20 14.917 -9.529 -3.941 1.00 0.00 H new ATOM 0 HB1 ALA A 20 16.214 -7.768 -5.136 1.00 0.00 H new ATOM 0 HB2 ALA A 20 15.498 -8.929 -6.279 1.00 0.00 H new ATOM 0 HB3 ALA A 20 14.755 -7.327 -6.055 1.00 0.00 H new HETATM 334 N NH2 A 21 12.886 -7.256 -3.155 1.00 0.00 N TER 337 NH2 A 21