USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 189 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 6 LYS NZ :NH3+ -150:sc= -0.0502 (180deg=-0.459) USER MOD Single : A 7 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+ 150:sc= -0.122 (180deg=-0.599) USER MOD Single : A 13 LYS NZ :NH3+ -129:sc= 0.683 (180deg=-1.88!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 71 N VAL A 4 -5.070 12.110 -5.191 1.00 0.00 N ATOM 72 CA VAL A 4 -4.049 11.462 -4.320 1.00 0.00 C ATOM 73 C VAL A 4 -4.745 10.778 -3.146 1.00 0.00 C ATOM 74 O VAL A 4 -4.329 9.734 -2.684 1.00 0.00 O ATOM 75 CB VAL A 4 -3.079 12.521 -3.794 1.00 0.00 C ATOM 76 CG1 VAL A 4 -2.377 13.204 -4.969 1.00 0.00 C ATOM 77 CG2 VAL A 4 -3.855 13.566 -2.990 1.00 0.00 C ATOM 0 HA VAL A 4 -3.496 10.721 -4.897 1.00 0.00 H new ATOM 0 HB VAL A 4 -2.335 12.045 -3.155 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -1.686 13.958 -4.592 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -1.824 12.461 -5.544 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -3.119 13.680 -5.610 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -3.165 14.322 -2.614 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -4.598 14.040 -3.631 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -4.355 13.082 -2.151 1.00 0.00 H new ATOM 87 N PHE A 5 -5.806 11.357 -2.667 1.00 0.00 N ATOM 88 CA PHE A 5 -6.538 10.743 -1.525 1.00 0.00 C ATOM 89 C PHE A 5 -7.137 9.416 -1.969 1.00 0.00 C ATOM 90 O PHE A 5 -7.305 8.503 -1.185 1.00 0.00 O ATOM 91 CB PHE A 5 -7.653 11.682 -1.062 1.00 0.00 C ATOM 92 CG PHE A 5 -7.305 12.251 0.293 1.00 0.00 C ATOM 93 CD1 PHE A 5 -6.026 12.770 0.526 1.00 0.00 C ATOM 94 CD2 PHE A 5 -8.261 12.258 1.315 1.00 0.00 C ATOM 95 CE1 PHE A 5 -5.704 13.298 1.782 1.00 0.00 C ATOM 96 CE2 PHE A 5 -7.939 12.786 2.571 1.00 0.00 C ATOM 97 CZ PHE A 5 -6.660 13.306 2.805 1.00 0.00 C ATOM 0 H PHE A 5 -6.200 12.231 -3.016 1.00 0.00 H new ATOM 0 HA PHE A 5 -5.848 10.574 -0.698 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -7.786 12.488 -1.783 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -8.599 11.142 -1.009 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -5.288 12.763 -0.263 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -9.247 11.856 1.135 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -4.718 13.699 1.962 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -8.677 12.792 3.359 1.00 0.00 H new ATOM 0 HZ PHE A 5 -6.411 13.713 3.774 1.00 0.00 H new ATOM 107 N LYS A 6 -7.448 9.294 -3.225 1.00 0.00 N ATOM 108 CA LYS A 6 -8.019 8.015 -3.717 1.00 0.00 C ATOM 109 C LYS A 6 -6.947 6.940 -3.614 1.00 0.00 C ATOM 110 O LYS A 6 -7.225 5.789 -3.339 1.00 0.00 O ATOM 111 CB LYS A 6 -8.469 8.171 -5.171 1.00 0.00 C ATOM 112 CG LYS A 6 -9.571 7.155 -5.478 1.00 0.00 C ATOM 113 CD LYS A 6 -10.906 7.882 -5.643 1.00 0.00 C ATOM 114 CE LYS A 6 -11.362 7.792 -7.100 1.00 0.00 C ATOM 115 NZ LYS A 6 -10.311 8.368 -7.985 1.00 0.00 N ATOM 0 H LYS A 6 -7.332 10.022 -3.930 1.00 0.00 H new ATOM 0 HA LYS A 6 -8.885 7.735 -3.117 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -8.835 9.183 -5.342 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -7.624 8.020 -5.842 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -9.330 6.605 -6.388 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -9.640 6.424 -4.673 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -11.656 7.439 -4.988 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -10.802 8.926 -5.348 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -11.551 6.753 -7.370 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -12.300 8.331 -7.233 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -10.756 8.775 -8.833 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -9.796 9.112 -7.473 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -9.647 7.619 -8.268 1.00 0.00 H new ATOM 129 N LYS A 7 -5.719 7.317 -3.811 1.00 0.00 N ATOM 130 CA LYS A 7 -4.616 6.329 -3.700 1.00 0.00 C ATOM 131 C LYS A 7 -4.464 5.950 -2.237 1.00 0.00 C ATOM 132 O LYS A 7 -4.126 4.835 -1.896 1.00 0.00 O ATOM 133 CB LYS A 7 -3.314 6.935 -4.226 1.00 0.00 C ATOM 134 CG LYS A 7 -3.248 6.770 -5.745 1.00 0.00 C ATOM 135 CD LYS A 7 -1.878 7.226 -6.249 1.00 0.00 C ATOM 136 CE LYS A 7 -1.690 6.781 -7.701 1.00 0.00 C ATOM 137 NZ LYS A 7 -1.201 7.931 -8.513 1.00 0.00 N ATOM 0 H LYS A 7 -5.431 8.267 -4.044 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.843 5.444 -4.294 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.260 7.991 -3.962 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.459 6.446 -3.759 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -3.419 5.728 -6.016 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -4.035 7.356 -6.220 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -1.796 8.310 -6.177 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -1.091 6.804 -5.624 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -0.978 5.958 -7.751 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -2.633 6.412 -8.105 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -1.073 7.629 -9.500 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -1.896 8.704 -8.474 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -0.292 8.264 -8.132 1.00 0.00 H new ATOM 151 N ILE A 8 -4.738 6.877 -1.370 1.00 0.00 N ATOM 152 CA ILE A 8 -4.644 6.593 0.082 1.00 0.00 C ATOM 153 C ILE A 8 -5.833 5.730 0.466 1.00 0.00 C ATOM 154 O ILE A 8 -5.757 4.875 1.326 1.00 0.00 O ATOM 155 CB ILE A 8 -4.695 7.903 0.865 1.00 0.00 C ATOM 156 CG1 ILE A 8 -3.511 8.785 0.462 1.00 0.00 C ATOM 157 CG2 ILE A 8 -4.628 7.603 2.362 1.00 0.00 C ATOM 158 CD1 ILE A 8 -2.220 8.219 1.058 1.00 0.00 C ATOM 0 H ILE A 8 -5.025 7.827 -1.607 1.00 0.00 H new ATOM 0 HA ILE A 8 -3.709 6.082 0.309 1.00 0.00 H new ATOM 0 HB ILE A 8 -5.625 8.426 0.643 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -3.432 8.831 -0.624 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.669 9.805 0.813 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -4.664 8.537 2.922 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -5.474 6.977 2.646 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -3.698 7.081 2.587 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -1.379 8.849 0.769 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -2.300 8.197 2.145 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -2.060 7.207 0.685 1.00 0.00 H new ATOM 170 N GLU A 9 -6.934 5.958 -0.183 1.00 0.00 N ATOM 171 CA GLU A 9 -8.161 5.166 0.110 1.00 0.00 C ATOM 172 C GLU A 9 -7.935 3.715 -0.303 1.00 0.00 C ATOM 173 O GLU A 9 -8.262 2.791 0.415 1.00 0.00 O ATOM 174 CB GLU A 9 -9.344 5.743 -0.671 1.00 0.00 C ATOM 175 CG GLU A 9 -10.652 5.350 0.018 1.00 0.00 C ATOM 176 CD GLU A 9 -11.242 6.569 0.728 1.00 0.00 C ATOM 177 OE1 GLU A 9 -11.045 7.669 0.238 1.00 0.00 O ATOM 178 OE2 GLU A 9 -11.881 6.382 1.751 1.00 0.00 O ATOM 0 H GLU A 9 -7.041 6.664 -0.911 1.00 0.00 H new ATOM 0 HA GLU A 9 -8.378 5.212 1.177 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -9.262 6.828 -0.726 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -9.334 5.370 -1.695 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -11.360 4.965 -0.716 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -10.471 4.550 0.736 1.00 0.00 H new ATOM 185 N LYS A 10 -7.374 3.515 -1.456 1.00 0.00 N ATOM 186 CA LYS A 10 -7.113 2.128 -1.933 1.00 0.00 C ATOM 187 C LYS A 10 -5.850 1.592 -1.261 1.00 0.00 C ATOM 188 O LYS A 10 -5.604 0.403 -1.236 1.00 0.00 O ATOM 189 CB LYS A 10 -6.924 2.134 -3.451 1.00 0.00 C ATOM 190 CG LYS A 10 -8.267 1.869 -4.135 1.00 0.00 C ATOM 191 CD LYS A 10 -8.281 0.448 -4.701 1.00 0.00 C ATOM 192 CE LYS A 10 -9.650 0.157 -5.317 1.00 0.00 C ATOM 193 NZ LYS A 10 -9.799 -1.312 -5.525 1.00 0.00 N ATOM 0 H LYS A 10 -7.082 4.254 -2.095 1.00 0.00 H new ATOM 0 HA LYS A 10 -7.960 1.490 -1.679 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -6.523 3.095 -3.774 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -6.200 1.372 -3.741 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -9.081 1.996 -3.422 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -8.429 2.592 -4.935 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -7.501 0.338 -5.454 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -8.066 -0.271 -3.911 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -10.441 0.525 -4.663 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -9.752 0.682 -6.267 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -10.730 -1.511 -5.944 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -9.052 -1.649 -6.165 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -9.719 -1.802 -4.611 1.00 0.00 H new ATOM 207 N LYS A 11 -5.048 2.463 -0.717 1.00 0.00 N ATOM 208 CA LYS A 11 -3.799 2.008 -0.044 1.00 0.00 C ATOM 209 C LYS A 11 -4.157 1.255 1.235 1.00 0.00 C ATOM 210 O LYS A 11 -3.440 0.379 1.675 1.00 0.00 O ATOM 211 CB LYS A 11 -2.934 3.221 0.303 1.00 0.00 C ATOM 212 CG LYS A 11 -1.559 3.075 -0.352 1.00 0.00 C ATOM 213 CD LYS A 11 -0.671 4.250 0.062 1.00 0.00 C ATOM 214 CE LYS A 11 0.225 4.652 -1.111 1.00 0.00 C ATOM 215 NZ LYS A 11 -0.610 5.244 -2.194 1.00 0.00 N ATOM 0 H LYS A 11 -5.203 3.471 -0.709 1.00 0.00 H new ATOM 0 HA LYS A 11 -3.246 1.348 -0.712 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.417 4.135 -0.042 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.826 3.306 1.384 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.099 2.134 -0.051 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.662 3.047 -1.437 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.288 5.095 0.368 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.060 3.973 0.921 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.974 5.371 -0.780 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.763 3.782 -1.487 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.050 5.944 -2.721 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.923 4.492 -2.841 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.441 5.709 -1.777 1.00 0.00 H new ATOM 229 N TRP A 12 -5.263 1.592 1.832 1.00 0.00 N ATOM 230 CA TRP A 12 -5.676 0.898 3.083 1.00 0.00 C ATOM 231 C TRP A 12 -6.191 -0.497 2.743 1.00 0.00 C ATOM 232 O TRP A 12 -5.695 -1.493 3.230 1.00 0.00 O ATOM 233 CB TRP A 12 -6.783 1.698 3.773 1.00 0.00 C ATOM 234 CG TRP A 12 -6.634 1.575 5.255 1.00 0.00 C ATOM 235 CD1 TRP A 12 -5.453 1.528 5.915 1.00 0.00 C ATOM 236 CD2 TRP A 12 -7.674 1.480 6.271 1.00 0.00 C ATOM 237 NE1 TRP A 12 -5.703 1.411 7.270 1.00 0.00 N ATOM 238 CE2 TRP A 12 -7.056 1.377 7.540 1.00 0.00 C ATOM 239 CE3 TRP A 12 -9.081 1.473 6.216 1.00 0.00 C ATOM 240 CZ2 TRP A 12 -7.806 1.272 8.712 1.00 0.00 C ATOM 241 CZ3 TRP A 12 -9.838 1.366 7.393 1.00 0.00 C ATOM 242 CH2 TRP A 12 -9.201 1.267 8.639 1.00 0.00 C ATOM 0 H TRP A 12 -5.901 2.319 1.508 1.00 0.00 H new ATOM 0 HA TRP A 12 -4.819 0.817 3.752 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -6.729 2.746 3.477 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -7.761 1.329 3.463 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -4.476 1.574 5.458 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -4.976 1.356 7.983 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -9.581 1.550 5.262 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -7.311 1.195 9.669 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -10.917 1.360 7.339 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -9.789 1.187 9.541 1.00 0.00 H new ATOM 253 N LYS A 13 -7.179 -0.570 1.905 1.00 0.00 N ATOM 254 CA LYS A 13 -7.738 -1.896 1.517 1.00 0.00 C ATOM 255 C LYS A 13 -6.623 -2.747 0.914 1.00 0.00 C ATOM 256 O LYS A 13 -6.705 -3.959 0.866 1.00 0.00 O ATOM 257 CB LYS A 13 -8.854 -1.703 0.487 1.00 0.00 C ATOM 258 CG LYS A 13 -10.073 -2.533 0.894 1.00 0.00 C ATOM 259 CD LYS A 13 -9.802 -4.013 0.613 1.00 0.00 C ATOM 260 CE LYS A 13 -9.534 -4.211 -0.880 1.00 0.00 C ATOM 261 NZ LYS A 13 -8.119 -4.641 -1.077 1.00 0.00 N ATOM 0 H LYS A 13 -7.629 0.234 1.467 1.00 0.00 H new ATOM 0 HA LYS A 13 -8.147 -2.395 2.395 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -9.124 -0.649 0.421 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -8.508 -2.006 -0.501 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -10.289 -2.387 1.952 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -10.952 -2.202 0.341 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -8.945 -4.353 1.195 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -10.657 -4.615 0.922 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -10.213 -4.960 -1.286 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -9.722 -3.283 -1.421 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -7.668 -4.034 -1.791 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -7.603 -4.560 -0.178 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -8.098 -5.629 -1.400 1.00 0.00 H new ATOM 275 N VAL A 14 -5.578 -2.118 0.462 1.00 0.00 N ATOM 276 CA VAL A 14 -4.443 -2.877 -0.131 1.00 0.00 C ATOM 277 C VAL A 14 -3.512 -3.332 0.988 1.00 0.00 C ATOM 278 O VAL A 14 -2.985 -4.426 0.975 1.00 0.00 O ATOM 279 CB VAL A 14 -3.676 -1.968 -1.091 1.00 0.00 C ATOM 280 CG1 VAL A 14 -2.334 -2.611 -1.446 1.00 0.00 C ATOM 281 CG2 VAL A 14 -4.501 -1.764 -2.362 1.00 0.00 C ATOM 0 H VAL A 14 -5.459 -1.105 0.477 1.00 0.00 H new ATOM 0 HA VAL A 14 -4.819 -3.744 -0.673 1.00 0.00 H new ATOM 0 HB VAL A 14 -3.496 -1.004 -0.615 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -1.789 -1.961 -2.131 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -1.748 -2.755 -0.538 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -2.508 -3.576 -1.923 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -3.957 -1.116 -3.049 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -4.681 -2.728 -2.838 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -5.455 -1.302 -2.107 1.00 0.00 H new ATOM 291 N PHE A 15 -3.313 -2.489 1.954 1.00 0.00 N ATOM 292 CA PHE A 15 -2.416 -2.845 3.090 1.00 0.00 C ATOM 293 C PHE A 15 -2.975 -4.068 3.813 1.00 0.00 C ATOM 294 O PHE A 15 -2.242 -4.923 4.268 1.00 0.00 O ATOM 295 CB PHE A 15 -2.330 -1.669 4.065 1.00 0.00 C ATOM 296 CG PHE A 15 -0.883 -1.277 4.246 1.00 0.00 C ATOM 297 CD1 PHE A 15 -0.107 -0.934 3.133 1.00 0.00 C ATOM 298 CD2 PHE A 15 -0.318 -1.258 5.527 1.00 0.00 C ATOM 299 CE1 PHE A 15 1.235 -0.572 3.301 1.00 0.00 C ATOM 300 CE2 PHE A 15 1.024 -0.897 5.694 1.00 0.00 C ATOM 301 CZ PHE A 15 1.800 -0.554 4.581 1.00 0.00 C ATOM 0 H PHE A 15 -3.734 -1.562 2.010 1.00 0.00 H new ATOM 0 HA PHE A 15 -1.420 -3.070 2.709 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -2.903 -0.823 3.685 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -2.767 -1.944 5.025 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -0.543 -0.949 2.145 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -0.917 -1.522 6.386 1.00 0.00 H new ATOM 0 HE1 PHE A 15 1.834 -0.307 2.443 1.00 0.00 H new ATOM 0 HE2 PHE A 15 1.461 -0.883 6.682 1.00 0.00 H new ATOM 0 HZ PHE A 15 2.835 -0.275 4.710 1.00 0.00 H new ATOM 311 N LYS A 16 -4.267 -4.155 3.917 1.00 0.00 N ATOM 312 CA LYS A 16 -4.882 -5.322 4.608 1.00 0.00 C ATOM 313 C LYS A 16 -4.631 -6.583 3.785 1.00 0.00 C ATOM 314 O LYS A 16 -4.618 -7.683 4.299 1.00 0.00 O ATOM 315 CB LYS A 16 -6.390 -5.096 4.752 1.00 0.00 C ATOM 316 CG LYS A 16 -6.643 -3.911 5.686 1.00 0.00 C ATOM 317 CD LYS A 16 -8.044 -4.029 6.292 1.00 0.00 C ATOM 318 CE LYS A 16 -7.989 -3.665 7.776 1.00 0.00 C ATOM 319 NZ LYS A 16 -8.996 -4.470 8.523 1.00 0.00 N ATOM 0 H LYS A 16 -4.928 -3.468 3.553 1.00 0.00 H new ATOM 0 HA LYS A 16 -4.439 -5.436 5.597 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -6.834 -4.904 3.775 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -6.866 -5.993 5.148 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -5.893 -3.891 6.477 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -6.551 -2.974 5.136 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -8.735 -3.367 5.770 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -8.421 -5.044 6.169 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -6.991 -3.854 8.171 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -8.188 -2.601 7.908 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -8.959 -4.223 9.532 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -9.946 -4.268 8.152 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -8.787 -5.482 8.407 1.00 0.00 H new ATOM 333 N LYS A 17 -4.427 -6.429 2.507 1.00 0.00 N ATOM 334 CA LYS A 17 -4.171 -7.615 1.643 1.00 0.00 C ATOM 335 C LYS A 17 -2.793 -8.187 1.964 1.00 0.00 C ATOM 336 O LYS A 17 -2.588 -9.385 1.968 1.00 0.00 O ATOM 337 CB LYS A 17 -4.220 -7.196 0.172 1.00 0.00 C ATOM 338 CG LYS A 17 -3.943 -8.413 -0.711 1.00 0.00 C ATOM 339 CD LYS A 17 -4.955 -8.452 -1.858 1.00 0.00 C ATOM 340 CE LYS A 17 -4.948 -9.841 -2.499 1.00 0.00 C ATOM 341 NZ LYS A 17 -6.349 -10.321 -2.660 1.00 0.00 N ATOM 0 H LYS A 17 -4.426 -5.531 2.022 1.00 0.00 H new ATOM 0 HA LYS A 17 -4.932 -8.372 1.829 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -5.197 -6.775 -0.066 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -3.482 -6.417 -0.021 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -2.929 -8.364 -1.108 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -4.011 -9.327 -0.121 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -5.952 -8.217 -1.485 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -4.706 -7.695 -2.602 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -4.452 -9.803 -3.469 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -4.383 -10.537 -1.879 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -6.345 -11.265 -3.096 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -6.808 -10.372 -1.728 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -6.874 -9.661 -3.269 1.00 0.00 H new ATOM 355 N ILE A 18 -1.852 -7.335 2.234 1.00 0.00 N ATOM 356 CA ILE A 18 -0.479 -7.812 2.560 1.00 0.00 C ATOM 357 C ILE A 18 -0.517 -8.614 3.851 1.00 0.00 C ATOM 358 O ILE A 18 0.080 -9.666 3.958 1.00 0.00 O ATOM 359 CB ILE A 18 0.456 -6.613 2.726 1.00 0.00 C ATOM 360 CG1 ILE A 18 0.312 -5.687 1.515 1.00 0.00 C ATOM 361 CG2 ILE A 18 1.902 -7.101 2.826 1.00 0.00 C ATOM 362 CD1 ILE A 18 1.363 -4.579 1.592 1.00 0.00 C ATOM 0 H ILE A 18 -1.972 -6.322 2.244 1.00 0.00 H new ATOM 0 HA ILE A 18 -0.112 -8.443 1.751 1.00 0.00 H new ATOM 0 HB ILE A 18 0.194 -6.070 3.634 1.00 0.00 H new ATOM 0 HG12 ILE A 18 0.434 -6.255 0.593 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -0.688 -5.253 1.492 1.00 0.00 H new ATOM 0 HG21 ILE A 18 2.567 -6.246 2.944 1.00 0.00 H new ATOM 0 HG22 ILE A 18 2.004 -7.762 3.687 1.00 0.00 H new ATOM 0 HG23 ILE A 18 2.166 -7.644 1.918 1.00 0.00 H new ATOM 0 HD11 ILE A 18 1.261 -3.920 0.730 1.00 0.00 H new ATOM 0 HD12 ILE A 18 1.220 -4.005 2.507 1.00 0.00 H new ATOM 0 HD13 ILE A 18 2.359 -5.022 1.594 1.00 0.00 H new ATOM 374 N GLU A 19 -1.223 -8.137 4.824 1.00 0.00 N ATOM 375 CA GLU A 19 -1.306 -8.887 6.102 1.00 0.00 C ATOM 376 C GLU A 19 -1.665 -10.333 5.785 1.00 0.00 C ATOM 377 O GLU A 19 -1.145 -11.263 6.369 1.00 0.00 O ATOM 378 CB GLU A 19 -2.384 -8.268 6.994 1.00 0.00 C ATOM 379 CG GLU A 19 -1.841 -8.110 8.416 1.00 0.00 C ATOM 380 CD GLU A 19 -2.094 -6.681 8.901 1.00 0.00 C ATOM 381 OE1 GLU A 19 -3.222 -6.231 8.797 1.00 0.00 O ATOM 382 OE2 GLU A 19 -1.153 -6.061 9.368 1.00 0.00 O ATOM 0 H GLU A 19 -1.747 -7.262 4.794 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.352 -8.845 6.627 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -2.685 -7.298 6.599 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -3.272 -8.900 7.001 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -2.325 -8.823 9.083 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -0.773 -8.329 8.436 1.00 0.00 H new ATOM 389 N LYS A 20 -2.540 -10.523 4.843 1.00 0.00 N ATOM 390 CA LYS A 20 -2.938 -11.903 4.457 1.00 0.00 C ATOM 391 C LYS A 20 -1.783 -12.560 3.709 1.00 0.00 C ATOM 392 O LYS A 20 -1.652 -13.768 3.678 1.00 0.00 O ATOM 393 CB LYS A 20 -4.173 -11.847 3.554 1.00 0.00 C ATOM 394 CG LYS A 20 -5.307 -11.121 4.281 1.00 0.00 C ATOM 395 CD LYS A 20 -5.780 -11.968 5.465 1.00 0.00 C ATOM 396 CE LYS A 20 -6.538 -13.192 4.947 1.00 0.00 C ATOM 397 NZ LYS A 20 -6.811 -14.124 6.078 1.00 0.00 N ATOM 0 H LYS A 20 -3.000 -9.778 4.320 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.175 -12.483 5.349 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.933 -11.330 2.625 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.486 -12.856 3.286 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -4.964 -10.147 4.631 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -6.135 -10.940 3.596 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -4.926 -12.283 6.065 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -6.425 -11.376 6.115 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -7.474 -12.883 4.482 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -5.952 -13.697 4.179 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -7.326 -14.956 5.726 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -5.911 -14.428 6.502 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -7.386 -13.639 6.796 1.00 0.00 H new ATOM 411 N ALA A 21 -0.938 -11.768 3.115 1.00 0.00 N ATOM 412 CA ALA A 21 0.222 -12.335 2.376 1.00 0.00 C ATOM 413 C ALA A 21 1.457 -12.302 3.279 1.00 0.00 C ATOM 414 O ALA A 21 2.495 -12.840 2.950 1.00 0.00 O ATOM 415 CB ALA A 21 0.484 -11.503 1.118 1.00 0.00 C ATOM 0 H ALA A 21 -1.000 -10.750 3.109 1.00 0.00 H new ATOM 0 HA ALA A 21 0.006 -13.364 2.088 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.334 -11.919 0.577 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.398 -11.523 0.478 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.703 -10.474 1.402 1.00 0.00 H new