USER MOD reduce.3.24.130724 H: found=0, std=0, add=176, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 176 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 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ -147:sc= -0.82 (180deg=-1.63!) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot 180:sc= -0.857 USER MOD Single : A 13 TYR OH : rot -61:sc= -0.978 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -5.613 -10.599 5.060 1.00 0.00 N ATOM 2 CA LYS A 1 -5.150 -10.128 3.728 1.00 0.00 C ATOM 3 C LYS A 1 -4.667 -8.683 3.792 1.00 0.00 C ATOM 4 O LYS A 1 -5.063 -7.923 4.677 1.00 0.00 O ATOM 5 CB LYS A 1 -6.309 -10.255 2.736 1.00 0.00 C ATOM 6 CG LYS A 1 -5.860 -10.456 1.300 1.00 0.00 C ATOM 7 CD LYS A 1 -5.700 -11.931 0.967 1.00 0.00 C ATOM 8 CE LYS A 1 -4.381 -12.480 1.488 1.00 0.00 C ATOM 9 NZ LYS A 1 -3.234 -11.599 1.137 1.00 0.00 N ATOM 0 H1 LYS A 1 -5.936 -11.585 4.987 1.00 0.00 H new ATOM 0 H2 LYS A 1 -4.829 -10.541 5.741 1.00 0.00 H new ATOM 0 H3 LYS A 1 -6.399 -10.001 5.386 1.00 0.00 H new ATOM 0 HA LYS A 1 -4.309 -10.741 3.404 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -6.939 -11.094 3.032 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -6.925 -9.358 2.793 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -6.587 -10.006 0.624 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -4.913 -9.941 1.138 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -6.526 -12.495 1.400 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -5.752 -12.069 -0.113 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -4.436 -12.589 2.571 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -4.214 -13.475 1.075 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -2.385 -12.180 0.981 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -3.456 -11.070 0.270 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -3.059 -10.931 1.915 1.00 0.00 H new ATOM 25 N TRP A 2 -3.810 -8.308 2.849 1.00 0.00 N ATOM 26 CA TRP A 2 -3.269 -6.971 2.786 1.00 0.00 C ATOM 27 C TRP A 2 -4.373 -5.942 2.512 1.00 0.00 C ATOM 28 O TRP A 2 -5.520 -6.128 2.917 1.00 0.00 O ATOM 29 CB TRP A 2 -2.230 -6.946 1.678 1.00 0.00 C ATOM 30 CG TRP A 2 -2.838 -6.921 0.324 1.00 0.00 C ATOM 31 CD1 TRP A 2 -4.014 -7.480 -0.063 1.00 0.00 C ATOM 32 CD2 TRP A 2 -2.297 -6.285 -0.812 1.00 0.00 C ATOM 33 NE1 TRP A 2 -4.233 -7.220 -1.387 1.00 0.00 N ATOM 34 CE2 TRP A 2 -3.185 -6.484 -1.875 1.00 0.00 C ATOM 35 CE3 TRP A 2 -1.141 -5.567 -1.015 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -2.941 -5.975 -3.148 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -0.885 -5.056 -2.272 1.00 0.00 C ATOM 38 CH2 TRP A 2 -1.785 -5.260 -3.328 1.00 0.00 C ATOM 0 H TRP A 2 -3.476 -8.928 2.111 1.00 0.00 H new ATOM 0 HA TRP A 2 -2.815 -6.707 3.741 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -1.593 -6.070 1.802 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -1.588 -7.822 1.768 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -4.675 -8.044 0.578 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -5.045 -7.524 -1.925 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -0.445 -5.406 -0.205 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -3.634 -6.137 -3.960 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 0.020 -4.492 -2.444 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -1.563 -4.846 -4.301 1.00 0.00 H new ATOM 49 N TYR A 3 -4.016 -4.864 1.811 1.00 0.00 N ATOM 50 CA TYR A 3 -4.967 -3.817 1.473 1.00 0.00 C ATOM 51 C TYR A 3 -4.975 -3.548 -0.032 1.00 0.00 C ATOM 52 O TYR A 3 -5.731 -4.184 -0.764 1.00 0.00 O ATOM 53 CB TYR A 3 -4.669 -2.532 2.257 1.00 0.00 C ATOM 54 CG TYR A 3 -3.382 -2.573 3.052 1.00 0.00 C ATOM 55 CD1 TYR A 3 -2.151 -2.637 2.413 1.00 0.00 C ATOM 56 CD2 TYR A 3 -3.401 -2.549 4.440 1.00 0.00 C ATOM 57 CE1 TYR A 3 -0.974 -2.675 3.136 1.00 0.00 C ATOM 58 CE2 TYR A 3 -2.229 -2.586 5.171 1.00 0.00 C ATOM 59 CZ TYR A 3 -1.018 -2.650 4.514 1.00 0.00 C ATOM 60 OH TYR A 3 0.151 -2.687 5.237 1.00 0.00 O ATOM 0 H TYR A 3 -3.070 -4.698 1.468 1.00 0.00 H new ATOM 0 HA TYR A 3 -5.961 -4.163 1.757 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -4.625 -1.696 1.559 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -5.497 -2.335 2.938 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -2.113 -2.657 1.334 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -4.348 -2.501 4.957 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -0.024 -2.724 2.624 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -2.261 -2.565 6.250 1.00 0.00 H new ATOM 0 HH TYR A 3 -0.056 -2.661 6.195 1.00 0.00 H new ATOM 70 N PHE A 4 -4.150 -2.591 -0.475 1.00 0.00 N ATOM 71 CA PHE A 4 -4.063 -2.198 -1.891 1.00 0.00 C ATOM 72 C PHE A 4 -3.601 -0.733 -2.003 1.00 0.00 C ATOM 73 O PHE A 4 -2.691 -0.308 -1.292 1.00 0.00 O ATOM 74 CB PHE A 4 -5.425 -2.367 -2.584 1.00 0.00 C ATOM 75 CG PHE A 4 -6.471 -1.406 -2.084 1.00 0.00 C ATOM 76 CD1 PHE A 4 -6.564 -1.090 -0.735 1.00 0.00 C ATOM 77 CD2 PHE A 4 -7.352 -0.810 -2.967 1.00 0.00 C ATOM 78 CE1 PHE A 4 -7.513 -0.205 -0.281 1.00 0.00 C ATOM 79 CE2 PHE A 4 -8.306 0.082 -2.519 1.00 0.00 C ATOM 80 CZ PHE A 4 -8.387 0.386 -1.172 1.00 0.00 C ATOM 0 H PHE A 4 -3.524 -2.067 0.136 1.00 0.00 H new ATOM 0 HA PHE A 4 -3.337 -2.844 -2.384 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -5.298 -2.229 -3.658 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -5.777 -3.387 -2.433 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -5.881 -1.546 -0.033 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -7.293 -1.045 -4.020 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -7.575 0.028 0.772 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -8.988 0.542 -3.219 1.00 0.00 H new ATOM 0 HZ PHE A 4 -9.132 1.084 -0.818 1.00 0.00 H new ATOM 90 N ARG A 5 -4.239 0.037 -2.895 1.00 0.00 N ATOM 91 CA ARG A 5 -3.907 1.444 -3.096 1.00 0.00 C ATOM 92 C ARG A 5 -4.526 2.315 -1.999 1.00 0.00 C ATOM 93 O ARG A 5 -5.287 3.240 -2.281 1.00 0.00 O ATOM 94 CB ARG A 5 -4.412 1.916 -4.466 1.00 0.00 C ATOM 95 CG ARG A 5 -4.515 0.808 -5.505 1.00 0.00 C ATOM 96 CD ARG A 5 -4.045 1.274 -6.873 1.00 0.00 C ATOM 97 NE ARG A 5 -3.243 0.256 -7.550 1.00 0.00 N ATOM 98 CZ ARG A 5 -3.030 0.230 -8.864 1.00 0.00 C ATOM 99 NH1 ARG A 5 -3.552 1.167 -9.646 1.00 0.00 N ATOM 100 NH2 ARG A 5 -2.291 -0.733 -9.397 1.00 0.00 N ATOM 0 H ARG A 5 -4.994 -0.300 -3.492 1.00 0.00 H new ATOM 0 HA ARG A 5 -2.822 1.543 -3.052 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -5.393 2.375 -4.341 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -3.743 2.690 -4.841 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -3.917 -0.046 -5.186 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -5.548 0.467 -5.572 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -4.909 1.524 -7.488 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -3.458 2.186 -6.764 1.00 0.00 H new ATOM 0 HE ARG A 5 -2.821 -0.478 -6.981 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -4.119 1.912 -9.241 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -3.386 1.142 -10.652 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -1.886 -1.454 -8.800 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -2.128 -0.753 -10.404 1.00 0.00 H new ATOM 114 N VAL A 6 -4.194 2.014 -0.749 1.00 0.00 N ATOM 115 CA VAL A 6 -4.715 2.768 0.390 1.00 0.00 C ATOM 116 C VAL A 6 -3.944 4.049 0.615 1.00 0.00 C ATOM 117 O VAL A 6 -4.358 4.898 1.383 1.00 0.00 O ATOM 118 CB VAL A 6 -4.596 1.966 1.686 1.00 0.00 C ATOM 119 CG1 VAL A 6 -5.225 2.719 2.852 1.00 0.00 C ATOM 120 CG2 VAL A 6 -5.211 0.593 1.545 1.00 0.00 C ATOM 0 H VAL A 6 -3.565 1.252 -0.496 1.00 0.00 H new ATOM 0 HA VAL A 6 -5.757 2.981 0.150 1.00 0.00 H new ATOM 0 HB VAL A 6 -3.534 1.836 1.894 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -5.127 2.127 3.762 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.718 3.675 2.984 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -6.281 2.894 2.645 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -5.109 0.050 2.485 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -6.268 0.691 1.296 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -4.701 0.045 0.752 1.00 0.00 H new ATOM 130 N TYR A 7 -2.808 4.166 -0.021 1.00 0.00 N ATOM 131 CA TYR A 7 -1.960 5.328 0.144 1.00 0.00 C ATOM 132 C TYR A 7 -2.719 6.649 0.038 1.00 0.00 C ATOM 133 O TYR A 7 -2.218 7.679 0.468 1.00 0.00 O ATOM 134 CB TYR A 7 -0.867 5.259 -0.910 1.00 0.00 C ATOM 135 CG TYR A 7 -1.083 6.149 -2.131 1.00 0.00 C ATOM 136 CD1 TYR A 7 -2.353 6.352 -2.683 1.00 0.00 C ATOM 137 CD2 TYR A 7 -0.005 6.783 -2.737 1.00 0.00 C ATOM 138 CE1 TYR A 7 -2.526 7.157 -3.795 1.00 0.00 C ATOM 139 CE2 TYR A 7 -0.175 7.585 -3.849 1.00 0.00 C ATOM 140 CZ TYR A 7 -1.435 7.767 -4.375 1.00 0.00 C ATOM 141 OH TYR A 7 -1.606 8.567 -5.482 1.00 0.00 O ATOM 0 H TYR A 7 -2.442 3.465 -0.666 1.00 0.00 H new ATOM 0 HA TYR A 7 -1.543 5.308 1.151 1.00 0.00 H new ATOM 0 HB2 TYR A 7 0.081 5.531 -0.446 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -0.773 4.226 -1.245 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -3.211 5.873 -2.234 1.00 0.00 H new ATOM 0 HD2 TYR A 7 0.986 6.646 -2.330 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -3.513 7.307 -4.207 1.00 0.00 H new ATOM 0 HE2 TYR A 7 0.677 8.068 -4.304 1.00 0.00 H new ATOM 0 HH TYR A 7 -0.738 8.922 -5.767 1.00 0.00 H new ATOM 151 N TYR A 8 -3.894 6.614 -0.587 1.00 0.00 N ATOM 152 CA TYR A 8 -4.684 7.814 -0.817 1.00 0.00 C ATOM 153 C TYR A 8 -3.802 8.961 -1.321 1.00 0.00 C ATOM 154 O TYR A 8 -3.746 9.235 -2.520 1.00 0.00 O ATOM 155 CB TYR A 8 -5.469 8.242 0.421 1.00 0.00 C ATOM 156 CG TYR A 8 -5.030 7.629 1.741 1.00 0.00 C ATOM 157 CD1 TYR A 8 -3.930 8.120 2.434 1.00 0.00 C ATOM 158 CD2 TYR A 8 -5.732 6.567 2.303 1.00 0.00 C ATOM 159 CE1 TYR A 8 -3.535 7.570 3.634 1.00 0.00 C ATOM 160 CE2 TYR A 8 -5.342 6.010 3.509 1.00 0.00 C ATOM 161 CZ TYR A 8 -4.242 6.514 4.169 1.00 0.00 C ATOM 162 OH TYR A 8 -3.853 5.963 5.370 1.00 0.00 O ATOM 0 H TYR A 8 -4.320 5.759 -0.944 1.00 0.00 H new ATOM 0 HA TYR A 8 -5.413 7.568 -1.589 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -5.405 9.327 0.509 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -6.519 7.997 0.262 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -3.373 8.950 2.024 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -6.596 6.171 1.790 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -2.675 7.965 4.154 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -5.897 5.185 3.930 1.00 0.00 H new ATOM 0 HH TYR A 8 -4.459 5.229 5.605 1.00 0.00 H new ATOM 172 N ARG A 9 -3.109 9.615 -0.399 1.00 0.00 N ATOM 173 CA ARG A 9 -2.219 10.716 -0.729 1.00 0.00 C ATOM 174 C ARG A 9 -0.885 10.559 -0.004 1.00 0.00 C ATOM 175 O ARG A 9 -0.279 11.542 0.420 1.00 0.00 O ATOM 176 CB ARG A 9 -2.868 12.040 -0.332 1.00 0.00 C ATOM 177 CG ARG A 9 -3.267 12.094 1.136 1.00 0.00 C ATOM 178 CD ARG A 9 -2.327 12.979 1.942 1.00 0.00 C ATOM 179 NE ARG A 9 -1.895 12.332 3.177 1.00 0.00 N ATOM 180 CZ ARG A 9 -1.419 12.989 4.233 1.00 0.00 C ATOM 181 NH1 ARG A 9 -1.310 14.312 4.206 1.00 0.00 N ATOM 182 NH2 ARG A 9 -1.050 12.323 5.318 1.00 0.00 N ATOM 0 H ARG A 9 -3.149 9.397 0.597 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.037 10.708 -1.804 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -2.176 12.855 -0.544 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.752 12.204 -0.949 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -4.286 12.471 1.223 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -3.264 11.086 1.551 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -1.454 13.227 1.338 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -2.827 13.918 2.180 1.00 0.00 H new ATOM 0 HE ARG A 9 -1.962 11.316 3.235 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -1.592 14.830 3.374 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -0.945 14.810 5.018 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -1.131 11.307 5.344 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -0.685 12.827 6.126 1.00 0.00 H new ATOM 196 N GLY A 10 -0.442 9.314 0.149 1.00 0.00 N ATOM 197 CA GLY A 10 0.808 9.043 0.837 1.00 0.00 C ATOM 198 C GLY A 10 1.859 8.431 -0.069 1.00 0.00 C ATOM 199 O GLY A 10 2.516 9.141 -0.830 1.00 0.00 O ATOM 0 H GLY A 10 -0.929 8.485 -0.193 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.194 9.971 1.258 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.619 8.369 1.672 1.00 0.00 H new ATOM 203 N ILE A 11 2.019 7.111 0.008 1.00 0.00 N ATOM 204 CA ILE A 11 3.000 6.419 -0.818 1.00 0.00 C ATOM 205 C ILE A 11 2.932 4.891 -0.663 1.00 0.00 C ATOM 206 O ILE A 11 3.777 4.286 -0.028 1.00 0.00 O ATOM 207 CB ILE A 11 4.439 6.932 -0.542 1.00 0.00 C ATOM 208 CG1 ILE A 11 5.361 6.544 -1.696 1.00 0.00 C ATOM 209 CG2 ILE A 11 5.004 6.433 0.784 1.00 0.00 C ATOM 210 CD1 ILE A 11 5.344 5.065 -1.984 1.00 0.00 C ATOM 0 H ILE A 11 1.485 6.505 0.630 1.00 0.00 H new ATOM 0 HA ILE A 11 2.744 6.650 -1.852 1.00 0.00 H new ATOM 0 HB ILE A 11 4.383 8.018 -0.466 1.00 0.00 H new ATOM 0 HG12 ILE A 11 5.062 7.088 -2.592 1.00 0.00 H new ATOM 0 HG13 ILE A 11 6.380 6.852 -1.461 1.00 0.00 H new ATOM 0 HG21 ILE A 11 6.012 6.825 0.921 1.00 0.00 H new ATOM 0 HG22 ILE A 11 4.368 6.773 1.601 1.00 0.00 H new ATOM 0 HG23 ILE A 11 5.036 5.343 0.779 1.00 0.00 H new ATOM 0 HD11 ILE A 11 6.017 4.848 -2.813 1.00 0.00 H new ATOM 0 HD12 ILE A 11 5.670 4.518 -1.099 1.00 0.00 H new ATOM 0 HD13 ILE A 11 4.332 4.757 -2.248 1.00 0.00 H new ATOM 222 N TYR A 12 1.932 4.287 -1.296 1.00 0.00 N ATOM 223 CA TYR A 12 1.723 2.824 -1.297 1.00 0.00 C ATOM 224 C TYR A 12 2.296 2.103 -0.072 1.00 0.00 C ATOM 225 O TYR A 12 1.550 1.462 0.667 1.00 0.00 O ATOM 226 CB TYR A 12 2.303 2.219 -2.576 1.00 0.00 C ATOM 227 CG TYR A 12 1.368 2.330 -3.757 1.00 0.00 C ATOM 228 CD1 TYR A 12 0.414 3.335 -3.809 1.00 0.00 C ATOM 229 CD2 TYR A 12 1.425 1.424 -4.806 1.00 0.00 C ATOM 230 CE1 TYR A 12 -0.459 3.438 -4.871 1.00 0.00 C ATOM 231 CE2 TYR A 12 0.559 1.521 -5.878 1.00 0.00 C ATOM 232 CZ TYR A 12 -0.383 2.529 -5.906 1.00 0.00 C ATOM 233 OH TYR A 12 -1.251 2.627 -6.969 1.00 0.00 O ATOM 0 H TYR A 12 1.230 4.796 -1.832 1.00 0.00 H new ATOM 0 HA TYR A 12 0.644 2.675 -1.253 1.00 0.00 H new ATOM 0 HB2 TYR A 12 3.242 2.719 -2.815 1.00 0.00 H new ATOM 0 HB3 TYR A 12 2.536 1.169 -2.401 1.00 0.00 H new ATOM 0 HD1 TYR A 12 0.354 4.051 -3.002 1.00 0.00 H new ATOM 0 HD2 TYR A 12 2.158 0.631 -4.784 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -1.198 4.225 -4.893 1.00 0.00 H new ATOM 0 HE2 TYR A 12 0.619 0.811 -6.690 1.00 0.00 H new ATOM 0 HH TYR A 12 -1.063 1.911 -7.612 1.00 0.00 H new ATOM 243 N TYR A 13 3.613 2.203 0.135 1.00 0.00 N ATOM 244 CA TYR A 13 4.288 1.562 1.275 1.00 0.00 C ATOM 245 C TYR A 13 4.720 0.137 0.926 1.00 0.00 C ATOM 246 O TYR A 13 5.016 -0.152 -0.233 1.00 0.00 O ATOM 247 CB TYR A 13 3.390 1.594 2.529 1.00 0.00 C ATOM 248 CG TYR A 13 2.571 2.859 2.603 1.00 0.00 C ATOM 249 CD1 TYR A 13 3.137 4.067 2.231 1.00 0.00 C ATOM 250 CD2 TYR A 13 1.233 2.849 2.989 1.00 0.00 C ATOM 251 CE1 TYR A 13 2.414 5.222 2.241 1.00 0.00 C ATOM 252 CE2 TYR A 13 0.495 4.016 3.000 1.00 0.00 C ATOM 253 CZ TYR A 13 1.089 5.202 2.622 1.00 0.00 C ATOM 254 OH TYR A 13 0.359 6.368 2.631 1.00 0.00 O ATOM 0 H TYR A 13 4.240 2.726 -0.476 1.00 0.00 H new ATOM 0 HA TYR A 13 5.191 2.128 1.501 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.725 0.731 2.521 1.00 0.00 H new ATOM 0 HB3 TYR A 13 4.010 1.510 3.422 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.173 4.094 1.927 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.768 1.919 3.283 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.879 6.153 1.951 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.542 4.000 3.303 1.00 0.00 H new ATOM 0 HH TYR A 13 0.763 7.002 3.259 1.00 0.00 H new ATOM 264 N ARG A 14 4.770 -0.748 1.925 1.00 0.00 N ATOM 265 CA ARG A 14 5.183 -2.135 1.707 1.00 0.00 C ATOM 266 C ARG A 14 4.620 -2.695 0.398 1.00 0.00 C ATOM 267 O ARG A 14 5.281 -2.645 -0.640 1.00 0.00 O ATOM 268 CB ARG A 14 4.752 -3.011 2.887 1.00 0.00 C ATOM 269 CG ARG A 14 5.797 -3.107 3.985 1.00 0.00 C ATOM 270 CD ARG A 14 5.945 -1.789 4.731 1.00 0.00 C ATOM 271 NE ARG A 14 6.763 -0.831 3.992 1.00 0.00 N ATOM 272 CZ ARG A 14 7.090 0.375 4.453 1.00 0.00 C ATOM 273 NH1 ARG A 14 6.676 0.769 5.651 1.00 0.00 N ATOM 274 NH2 ARG A 14 7.834 1.186 3.714 1.00 0.00 N ATOM 0 H ARG A 14 4.530 -0.528 2.892 1.00 0.00 H new ATOM 0 HA ARG A 14 6.270 -2.147 1.632 1.00 0.00 H new ATOM 0 HB2 ARG A 14 3.830 -2.611 3.308 1.00 0.00 H new ATOM 0 HB3 ARG A 14 4.527 -4.013 2.522 1.00 0.00 H new ATOM 0 HG2 ARG A 14 5.518 -3.894 4.686 1.00 0.00 H new ATOM 0 HG3 ARG A 14 6.756 -3.391 3.552 1.00 0.00 H new ATOM 0 HD2 ARG A 14 4.959 -1.361 4.910 1.00 0.00 H new ATOM 0 HD3 ARG A 14 6.395 -1.973 5.707 1.00 0.00 H new ATOM 0 HE ARG A 14 7.104 -1.101 3.069 1.00 0.00 H new ATOM 0 HH11 ARG A 14 6.105 0.147 6.223 1.00 0.00 H new ATOM 0 HH12 ARG A 14 6.929 1.694 5.999 1.00 0.00 H new ATOM 0 HH21 ARG A 14 8.155 0.886 2.794 1.00 0.00 H new ATOM 0 HH22 ARG A 14 8.085 2.110 4.066 1.00 0.00 H new ATOM 288 N ARG A 15 3.396 -3.223 0.447 1.00 0.00 N ATOM 289 CA ARG A 15 2.753 -3.783 -0.740 1.00 0.00 C ATOM 290 C ARG A 15 3.702 -4.708 -1.500 1.00 0.00 C ATOM 291 O ARG A 15 4.210 -4.355 -2.565 1.00 0.00 O ATOM 292 CB ARG A 15 2.280 -2.657 -1.662 1.00 0.00 C ATOM 293 CG ARG A 15 1.465 -1.591 -0.951 1.00 0.00 C ATOM 294 CD ARG A 15 0.221 -2.179 -0.304 1.00 0.00 C ATOM 295 NE ARG A 15 -0.670 -1.141 0.208 1.00 0.00 N ATOM 296 CZ ARG A 15 -0.408 -0.405 1.285 1.00 0.00 C ATOM 297 NH1 ARG A 15 0.713 -0.595 1.970 1.00 0.00 N ATOM 298 NH2 ARG A 15 -1.268 0.523 1.679 1.00 0.00 N ATOM 0 H ARG A 15 2.832 -3.274 1.295 1.00 0.00 H new ATOM 0 HA ARG A 15 1.895 -4.369 -0.412 1.00 0.00 H new ATOM 0 HB2 ARG A 15 3.149 -2.189 -2.126 1.00 0.00 H new ATOM 0 HB3 ARG A 15 1.681 -3.085 -2.466 1.00 0.00 H new ATOM 0 HG2 ARG A 15 2.079 -1.109 -0.190 1.00 0.00 H new ATOM 0 HG3 ARG A 15 1.175 -0.818 -1.663 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -0.313 -2.789 -1.033 1.00 0.00 H new ATOM 0 HD3 ARG A 15 0.514 -2.840 0.511 1.00 0.00 H new ATOM 0 HE ARG A 15 -1.544 -0.970 -0.289 1.00 0.00 H new ATOM 0 HH11 ARG A 15 1.378 -1.308 1.671 1.00 0.00 H new ATOM 0 HH12 ARG A 15 0.909 -0.028 2.795 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -2.131 0.673 1.157 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -1.067 1.087 2.505 1.00 0.00 H new ATOM 312 N TYR A 16 3.935 -5.896 -0.950 1.00 0.00 N ATOM 313 CA TYR A 16 4.821 -6.867 -1.580 1.00 0.00 C ATOM 314 C TYR A 16 4.034 -7.794 -2.508 1.00 0.00 C ATOM 315 O TYR A 16 2.905 -7.490 -2.891 1.00 0.00 O ATOM 316 CB TYR A 16 5.574 -7.672 -0.507 1.00 0.00 C ATOM 317 CG TYR A 16 4.864 -8.928 -0.044 1.00 0.00 C ATOM 318 CD1 TYR A 16 3.480 -8.962 0.086 1.00 0.00 C ATOM 319 CD2 TYR A 16 5.578 -10.079 0.258 1.00 0.00 C ATOM 320 CE1 TYR A 16 2.831 -10.108 0.503 1.00 0.00 C ATOM 321 CE2 TYR A 16 4.937 -11.229 0.676 1.00 0.00 C ATOM 322 CZ TYR A 16 3.564 -11.239 0.798 1.00 0.00 C ATOM 323 OH TYR A 16 2.921 -12.382 1.214 1.00 0.00 O ATOM 0 H TYR A 16 3.523 -6.208 -0.071 1.00 0.00 H new ATOM 0 HA TYR A 16 5.553 -6.331 -2.185 1.00 0.00 H new ATOM 0 HB2 TYR A 16 6.553 -7.948 -0.899 1.00 0.00 H new ATOM 0 HB3 TYR A 16 5.746 -7.029 0.356 1.00 0.00 H new ATOM 0 HD1 TYR A 16 2.903 -8.078 -0.143 1.00 0.00 H new ATOM 0 HD2 TYR A 16 6.654 -10.076 0.165 1.00 0.00 H new ATOM 0 HE1 TYR A 16 1.755 -10.119 0.598 1.00 0.00 H new ATOM 0 HE2 TYR A 16 5.509 -12.116 0.906 1.00 0.00 H new ATOM 0 HH TYR A 16 3.581 -13.087 1.379 1.00 0.00 H new ATOM 333 N ARG A 17 4.635 -8.926 -2.863 1.00 0.00 N ATOM 334 CA ARG A 17 3.984 -9.894 -3.738 1.00 0.00 C ATOM 335 C ARG A 17 3.576 -9.249 -5.061 1.00 0.00 C ATOM 336 O ARG A 17 4.349 -9.361 -6.034 1.00 0.00 O ATOM 337 CB ARG A 17 2.757 -10.490 -3.042 1.00 0.00 C ATOM 338 CG ARG A 17 2.675 -12.004 -3.151 1.00 0.00 C ATOM 339 CD ARG A 17 1.973 -12.612 -1.947 1.00 0.00 C ATOM 340 NE ARG A 17 0.602 -13.010 -2.256 1.00 0.00 N ATOM 341 CZ ARG A 17 0.287 -13.985 -3.108 1.00 0.00 C ATOM 342 NH1 ARG A 17 1.241 -14.659 -3.737 1.00 0.00 N ATOM 343 NH2 ARG A 17 -0.985 -14.284 -3.331 1.00 0.00 N ATOM 344 OXT ARG A 17 2.486 -8.639 -5.109 1.00 0.00 O ATOM 0 H ARG A 17 5.571 -9.195 -2.558 1.00 0.00 H new ATOM 0 HA ARG A 17 4.695 -10.691 -3.953 1.00 0.00 H new ATOM 0 HB2 ARG A 17 2.774 -10.210 -1.989 1.00 0.00 H new ATOM 0 HB3 ARG A 17 1.856 -10.053 -3.473 1.00 0.00 H new ATOM 0 HG2 ARG A 17 2.140 -12.276 -4.061 1.00 0.00 H new ATOM 0 HG3 ARG A 17 3.679 -12.419 -3.236 1.00 0.00 H new ATOM 0 HD2 ARG A 17 2.533 -13.481 -1.601 1.00 0.00 H new ATOM 0 HD3 ARG A 17 1.966 -11.891 -1.129 1.00 0.00 H new ATOM 0 HE ARG A 17 -0.159 -12.513 -1.793 1.00 0.00 H new ATOM 0 HH11 ARG A 17 2.221 -14.432 -3.569 1.00 0.00 H new ATOM 0 HH12 ARG A 17 0.994 -15.404 -4.388 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -1.722 -13.768 -2.851 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -1.227 -15.030 -3.983 1.00 0.00 H new TER 358 ARG A 17