USER MOD reduce.3.24.130724 H: found=0, std=0, add=176, rem=0, adj=8 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+ -147:sc= -0.346 (180deg=-1.71!) USER MOD Single : A 1 LYS NZ :NH3+ -129:sc= -0.766 (180deg=-2.22!) USER MOD Single : A 3 TYR OH : rot -59:sc= -0.19 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= 0.933 USER MOD Single : A 13 TYR OH : rot 180:sc= -1.96! USER MOD Single : A 16 TYR OH : rot 180:sc= 0.685 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -2.125 -9.491 6.215 1.00 3.43 N ATOM 2 CA LYS A 1 -2.559 -9.236 4.816 1.00 3.09 C ATOM 3 C LYS A 1 -2.252 -7.801 4.399 1.00 2.55 C ATOM 4 O LYS A 1 -2.434 -6.864 5.177 1.00 2.91 O ATOM 5 CB LYS A 1 -4.062 -9.505 4.710 1.00 3.80 C ATOM 6 CG LYS A 1 -4.480 -10.855 5.269 1.00 4.46 C ATOM 7 CD LYS A 1 -5.911 -10.825 5.783 1.00 5.23 C ATOM 8 CE LYS A 1 -6.065 -9.861 6.948 1.00 6.00 C ATOM 9 NZ LYS A 1 -6.619 -8.548 6.516 1.00 6.51 N ATOM 0 H1 LYS A 1 -1.814 -10.479 6.307 1.00 3.43 H new ATOM 0 H2 LYS A 1 -1.337 -8.856 6.455 1.00 3.43 H new ATOM 0 H3 LYS A 1 -2.920 -9.317 6.862 1.00 3.43 H new ATOM 0 HA LYS A 1 -2.012 -9.900 4.147 1.00 3.09 H new ATOM 0 HB2 LYS A 1 -4.601 -8.719 5.239 1.00 3.80 H new ATOM 0 HB3 LYS A 1 -4.360 -9.447 3.663 1.00 3.80 H new ATOM 0 HG2 LYS A 1 -4.386 -11.616 4.494 1.00 4.46 H new ATOM 0 HG3 LYS A 1 -3.807 -11.139 6.078 1.00 4.46 H new ATOM 0 HD2 LYS A 1 -6.582 -10.532 4.976 1.00 5.23 H new ATOM 0 HD3 LYS A 1 -6.207 -11.826 6.096 1.00 5.23 H new ATOM 0 HE2 LYS A 1 -6.721 -10.302 7.699 1.00 6.00 H new ATOM 0 HE3 LYS A 1 -5.096 -9.707 7.422 1.00 6.00 H new ATOM 0 HZ1 LYS A 1 -6.016 -7.781 6.877 1.00 6.51 H new ATOM 0 HZ2 LYS A 1 -6.646 -8.507 5.477 1.00 6.51 H new ATOM 0 HZ3 LYS A 1 -7.582 -8.437 6.892 1.00 6.51 H new ATOM 25 N TRP A 2 -1.786 -7.636 3.164 1.00 1.97 N ATOM 26 CA TRP A 2 -1.452 -6.335 2.634 1.00 1.72 C ATOM 27 C TRP A 2 -2.706 -5.467 2.476 1.00 1.43 C ATOM 28 O TRP A 2 -3.669 -5.605 3.231 1.00 1.94 O ATOM 29 CB TRP A 2 -0.783 -6.549 1.286 1.00 1.77 C ATOM 30 CG TRP A 2 -1.752 -6.927 0.225 1.00 1.56 C ATOM 31 CD1 TRP A 2 -2.894 -7.648 0.370 1.00 1.73 C ATOM 32 CD2 TRP A 2 -1.658 -6.585 -1.140 1.00 1.83 C ATOM 33 NE1 TRP A 2 -3.520 -7.769 -0.841 1.00 2.04 N ATOM 34 CE2 TRP A 2 -2.774 -7.121 -1.792 1.00 2.07 C ATOM 35 CE3 TRP A 2 -0.727 -5.872 -1.860 1.00 2.31 C ATOM 36 CZ2 TRP A 2 -2.984 -6.957 -3.158 1.00 2.63 C ATOM 37 CZ3 TRP A 2 -0.920 -5.701 -3.217 1.00 2.82 C ATOM 38 CH2 TRP A 2 -2.046 -6.242 -3.857 1.00 2.93 C ATOM 0 H TRP A 2 -1.633 -8.404 2.511 1.00 1.97 H new ATOM 0 HA TRP A 2 -0.783 -5.813 3.318 1.00 1.72 H new ATOM 0 HB2 TRP A 2 -0.265 -5.636 0.992 1.00 1.77 H new ATOM 0 HB3 TRP A 2 -0.027 -7.329 1.378 1.00 1.77 H new ATOM 0 HD1 TRP A 2 -3.254 -8.063 1.300 1.00 1.73 H new ATOM 0 HE1 TRP A 2 -4.398 -8.261 -1.009 1.00 2.04 H new ATOM 0 HE3 TRP A 2 0.141 -5.453 -1.372 1.00 2.31 H new ATOM 0 HZ2 TRP A 2 -3.851 -7.376 -3.648 1.00 2.63 H new ATOM 0 HZ3 TRP A 2 -0.196 -5.144 -3.793 1.00 2.82 H new ATOM 0 HH2 TRP A 2 -2.176 -6.092 -4.919 1.00 2.93 H new ATOM 49 N TYR A 3 -2.689 -4.583 1.478 1.00 1.24 N ATOM 50 CA TYR A 3 -3.820 -3.709 1.202 1.00 1.40 C ATOM 51 C TYR A 3 -4.213 -3.798 -0.272 1.00 1.52 C ATOM 52 O TYR A 3 -5.026 -4.641 -0.645 1.00 2.34 O ATOM 53 CB TYR A 3 -3.505 -2.257 1.608 1.00 1.96 C ATOM 54 CG TYR A 3 -2.066 -2.027 2.026 1.00 2.34 C ATOM 55 CD1 TYR A 3 -1.058 -1.887 1.080 1.00 2.86 C ATOM 56 CD2 TYR A 3 -1.720 -1.950 3.368 1.00 2.93 C ATOM 57 CE1 TYR A 3 0.253 -1.679 1.461 1.00 3.54 C ATOM 58 CE2 TYR A 3 -0.411 -1.741 3.758 1.00 3.60 C ATOM 59 CZ TYR A 3 0.572 -1.606 2.800 1.00 3.77 C ATOM 60 OH TYR A 3 1.877 -1.399 3.183 1.00 4.62 O ATOM 0 H TYR A 3 -1.898 -4.456 0.847 1.00 1.24 H new ATOM 0 HA TYR A 3 -4.668 -4.042 1.801 1.00 1.40 H new ATOM 0 HB2 TYR A 3 -3.738 -1.599 0.771 1.00 1.96 H new ATOM 0 HB3 TYR A 3 -4.161 -1.971 2.430 1.00 1.96 H new ATOM 0 HD1 TYR A 3 -1.304 -1.942 0.030 1.00 2.86 H new ATOM 0 HD2 TYR A 3 -2.487 -2.055 4.121 1.00 2.93 H new ATOM 0 HE1 TYR A 3 1.025 -1.574 0.713 1.00 3.54 H new ATOM 0 HE2 TYR A 3 -0.159 -1.684 4.807 1.00 3.60 H new ATOM 0 HH TYR A 3 2.438 -2.124 2.837 1.00 4.62 H new ATOM 70 N PHE A 4 -3.633 -2.925 -1.096 1.00 1.46 N ATOM 71 CA PHE A 4 -3.914 -2.882 -2.534 1.00 1.98 C ATOM 72 C PHE A 4 -3.521 -1.527 -3.110 1.00 2.02 C ATOM 73 O PHE A 4 -2.962 -1.438 -4.204 1.00 2.46 O ATOM 74 CB PHE A 4 -5.399 -3.145 -2.829 1.00 2.44 C ATOM 75 CG PHE A 4 -6.350 -2.115 -2.265 1.00 2.45 C ATOM 76 CD1 PHE A 4 -6.224 -1.638 -0.963 1.00 2.81 C ATOM 77 CD2 PHE A 4 -7.393 -1.638 -3.043 1.00 2.82 C ATOM 78 CE1 PHE A 4 -7.113 -0.714 -0.460 1.00 3.13 C ATOM 79 CE2 PHE A 4 -8.283 -0.707 -2.543 1.00 3.15 C ATOM 80 CZ PHE A 4 -8.145 -0.245 -1.250 1.00 3.14 C ATOM 0 H PHE A 4 -2.956 -2.228 -0.787 1.00 1.46 H new ATOM 0 HA PHE A 4 -3.324 -3.669 -3.004 1.00 1.98 H new ATOM 0 HB2 PHE A 4 -5.537 -3.193 -3.909 1.00 2.44 H new ATOM 0 HB3 PHE A 4 -5.667 -4.123 -2.429 1.00 2.44 H new ATOM 0 HD1 PHE A 4 -5.419 -1.997 -0.339 1.00 2.81 H new ATOM 0 HD2 PHE A 4 -7.512 -1.999 -4.054 1.00 2.82 H new ATOM 0 HE1 PHE A 4 -7.003 -0.356 0.553 1.00 3.13 H new ATOM 0 HE2 PHE A 4 -9.087 -0.341 -3.164 1.00 3.15 H new ATOM 0 HZ PHE A 4 -8.841 0.481 -0.857 1.00 3.14 H new ATOM 90 N ARG A 5 -3.822 -0.479 -2.357 1.00 1.94 N ATOM 91 CA ARG A 5 -3.521 0.888 -2.753 1.00 1.98 C ATOM 92 C ARG A 5 -3.494 1.774 -1.518 1.00 1.77 C ATOM 93 O ARG A 5 -2.433 2.165 -1.037 1.00 2.25 O ATOM 94 CB ARG A 5 -4.568 1.407 -3.746 1.00 2.52 C ATOM 95 CG ARG A 5 -4.633 0.626 -5.050 1.00 3.05 C ATOM 96 CD ARG A 5 -3.330 0.719 -5.828 1.00 3.58 C ATOM 97 NE ARG A 5 -3.422 1.661 -6.941 1.00 4.20 N ATOM 98 CZ ARG A 5 -4.113 1.429 -8.055 1.00 4.63 C ATOM 99 NH1 ARG A 5 -4.773 0.288 -8.209 1.00 4.64 N ATOM 100 NH2 ARG A 5 -4.144 2.339 -9.018 1.00 5.44 N ATOM 0 H ARG A 5 -4.284 -0.554 -1.451 1.00 1.94 H new ATOM 0 HA ARG A 5 -2.547 0.909 -3.241 1.00 1.98 H new ATOM 0 HB2 ARG A 5 -5.548 1.380 -3.270 1.00 2.52 H new ATOM 0 HB3 ARG A 5 -4.352 2.451 -3.972 1.00 2.52 H new ATOM 0 HG2 ARG A 5 -4.856 -0.420 -4.837 1.00 3.05 H new ATOM 0 HG3 ARG A 5 -5.450 1.008 -5.662 1.00 3.05 H new ATOM 0 HD2 ARG A 5 -2.529 1.028 -5.157 1.00 3.58 H new ATOM 0 HD3 ARG A 5 -3.064 -0.267 -6.209 1.00 3.58 H new ATOM 0 HE ARG A 5 -2.927 2.549 -6.860 1.00 4.20 H new ATOM 0 HH11 ARG A 5 -4.752 -0.417 -7.472 1.00 4.64 H new ATOM 0 HH12 ARG A 5 -5.301 0.116 -9.065 1.00 4.64 H new ATOM 0 HH21 ARG A 5 -3.638 3.218 -8.906 1.00 5.44 H new ATOM 0 HH22 ARG A 5 -4.674 2.161 -9.871 1.00 5.44 H new ATOM 114 N VAL A 6 -4.682 2.053 -1.006 1.00 1.68 N ATOM 115 CA VAL A 6 -4.855 2.866 0.190 1.00 1.74 C ATOM 116 C VAL A 6 -4.150 4.206 0.081 1.00 1.54 C ATOM 117 O VAL A 6 -4.793 5.220 -0.155 1.00 2.22 O ATOM 118 CB VAL A 6 -4.367 2.106 1.447 1.00 1.86 C ATOM 119 CG1 VAL A 6 -4.353 3.012 2.670 1.00 2.26 C ATOM 120 CG2 VAL A 6 -5.241 0.888 1.699 1.00 2.18 C ATOM 0 H VAL A 6 -5.558 1.721 -1.409 1.00 1.68 H new ATOM 0 HA VAL A 6 -5.923 3.064 0.286 1.00 1.74 H new ATOM 0 HB VAL A 6 -3.345 1.775 1.265 1.00 1.86 H new ATOM 0 HG11 VAL A 6 -4.006 2.449 3.536 1.00 2.26 H new ATOM 0 HG12 VAL A 6 -3.683 3.853 2.492 1.00 2.26 H new ATOM 0 HG13 VAL A 6 -5.360 3.384 2.859 1.00 2.26 H new ATOM 0 HG21 VAL A 6 -4.886 0.363 2.586 1.00 2.18 H new ATOM 0 HG22 VAL A 6 -6.272 1.206 1.853 1.00 2.18 H new ATOM 0 HG23 VAL A 6 -5.192 0.221 0.839 1.00 2.18 H new ATOM 130 N TYR A 7 -2.835 4.176 0.244 1.00 1.09 N ATOM 131 CA TYR A 7 -1.945 5.355 0.173 1.00 1.06 C ATOM 132 C TYR A 7 -2.644 6.708 0.084 1.00 1.05 C ATOM 133 O TYR A 7 -2.218 7.684 0.694 1.00 1.51 O ATOM 134 CB TYR A 7 -1.008 5.187 -1.024 1.00 1.35 C ATOM 135 CG TYR A 7 -1.235 6.126 -2.211 1.00 1.34 C ATOM 136 CD1 TYR A 7 -2.481 6.247 -2.843 1.00 1.91 C ATOM 137 CD2 TYR A 7 -0.178 6.882 -2.715 1.00 1.96 C ATOM 138 CE1 TYR A 7 -2.651 7.090 -3.925 1.00 2.40 C ATOM 139 CE2 TYR A 7 -0.349 7.722 -3.799 1.00 2.45 C ATOM 140 CZ TYR A 7 -1.585 7.822 -4.399 1.00 2.45 C ATOM 141 OH TYR A 7 -1.755 8.659 -5.479 1.00 3.18 O ATOM 0 H TYR A 7 -2.330 3.311 0.436 1.00 1.09 H new ATOM 0 HA TYR A 7 -1.410 5.379 1.122 1.00 1.06 H new ATOM 0 HB2 TYR A 7 0.016 5.320 -0.676 1.00 1.35 H new ATOM 0 HB3 TYR A 7 -1.092 4.161 -1.381 1.00 1.35 H new ATOM 0 HD1 TYR A 7 -3.320 5.673 -2.479 1.00 1.91 H new ATOM 0 HD2 TYR A 7 0.794 6.810 -2.249 1.00 1.96 H new ATOM 0 HE1 TYR A 7 -3.618 7.175 -4.398 1.00 2.40 H new ATOM 0 HE2 TYR A 7 0.484 8.298 -4.175 1.00 2.45 H new ATOM 0 HH TYR A 7 -0.906 9.103 -5.686 1.00 3.18 H new ATOM 151 N TYR A 8 -3.677 6.747 -0.715 1.00 1.31 N ATOM 152 CA TYR A 8 -4.450 7.940 -0.985 1.00 1.82 C ATOM 153 C TYR A 8 -3.547 9.093 -1.407 1.00 1.83 C ATOM 154 O TYR A 8 -3.365 9.350 -2.597 1.00 2.53 O ATOM 155 CB TYR A 8 -5.333 8.302 0.199 1.00 2.62 C ATOM 156 CG TYR A 8 -4.861 7.816 1.566 1.00 2.81 C ATOM 157 CD1 TYR A 8 -5.252 6.571 2.046 1.00 3.10 C ATOM 158 CD2 TYR A 8 -4.039 8.597 2.376 1.00 3.26 C ATOM 159 CE1 TYR A 8 -4.835 6.118 3.284 1.00 3.44 C ATOM 160 CE2 TYR A 8 -3.621 8.148 3.615 1.00 3.61 C ATOM 161 CZ TYR A 8 -4.020 6.908 4.063 1.00 3.54 C ATOM 162 OH TYR A 8 -3.605 6.459 5.296 1.00 4.02 O ATOM 0 H TYR A 8 -4.018 5.925 -1.214 1.00 1.31 H new ATOM 0 HA TYR A 8 -5.115 7.733 -1.823 1.00 1.82 H new ATOM 0 HB2 TYR A 8 -5.429 9.387 0.236 1.00 2.62 H new ATOM 0 HB3 TYR A 8 -6.330 7.900 0.018 1.00 2.62 H new ATOM 0 HD1 TYR A 8 -5.893 5.947 1.441 1.00 3.10 H new ATOM 0 HD2 TYR A 8 -3.723 9.570 2.030 1.00 3.26 H new ATOM 0 HE1 TYR A 8 -5.148 5.147 3.639 1.00 3.44 H new ATOM 0 HE2 TYR A 8 -2.984 8.767 4.229 1.00 3.61 H new ATOM 0 HH TYR A 8 -3.035 7.136 5.716 1.00 4.02 H new ATOM 172 N ARG A 9 -2.964 9.750 -0.436 1.00 1.84 N ATOM 173 CA ARG A 9 -2.043 10.844 -0.684 1.00 2.35 C ATOM 174 C ARG A 9 -0.790 10.620 0.146 1.00 2.56 C ATOM 175 O ARG A 9 -0.161 11.560 0.629 1.00 3.19 O ATOM 176 CB ARG A 9 -2.687 12.187 -0.332 1.00 2.99 C ATOM 177 CG ARG A 9 -3.030 12.332 1.142 1.00 3.54 C ATOM 178 CD ARG A 9 -3.541 13.727 1.460 1.00 4.33 C ATOM 179 NE ARG A 9 -4.567 13.710 2.501 1.00 4.80 N ATOM 180 CZ ARG A 9 -4.317 13.449 3.782 1.00 5.52 C ATOM 181 NH1 ARG A 9 -3.081 13.184 4.184 1.00 5.84 N ATOM 182 NH2 ARG A 9 -5.308 13.453 4.664 1.00 6.26 N ATOM 0 H ARG A 9 -3.111 9.545 0.552 1.00 1.84 H new ATOM 0 HA ARG A 9 -1.785 10.870 -1.743 1.00 2.35 H new ATOM 0 HB2 ARG A 9 -2.010 12.991 -0.619 1.00 2.99 H new ATOM 0 HB3 ARG A 9 -3.596 12.310 -0.921 1.00 2.99 H new ATOM 0 HG2 ARG A 9 -3.786 11.596 1.415 1.00 3.54 H new ATOM 0 HG3 ARG A 9 -2.147 12.121 1.745 1.00 3.54 H new ATOM 0 HD2 ARG A 9 -2.709 14.353 1.781 1.00 4.33 H new ATOM 0 HD3 ARG A 9 -3.949 14.178 0.556 1.00 4.33 H new ATOM 0 HE ARG A 9 -5.530 13.910 2.230 1.00 4.80 H new ATOM 0 HH11 ARG A 9 -2.315 13.179 3.510 1.00 5.84 H new ATOM 0 HH12 ARG A 9 -2.896 12.985 5.167 1.00 5.84 H new ATOM 0 HH21 ARG A 9 -6.260 13.656 4.360 1.00 6.26 H new ATOM 0 HH22 ARG A 9 -5.118 13.253 5.646 1.00 6.26 H new ATOM 196 N GLY A 10 -0.456 9.344 0.318 1.00 2.13 N ATOM 197 CA GLY A 10 0.692 8.967 1.103 1.00 2.40 C ATOM 198 C GLY A 10 1.841 8.456 0.264 1.00 2.41 C ATOM 199 O GLY A 10 2.729 9.225 -0.099 1.00 3.11 O ATOM 0 H GLY A 10 -0.972 8.560 -0.081 1.00 2.13 H new ATOM 0 HA2 GLY A 10 1.027 9.827 1.682 1.00 2.40 H new ATOM 0 HA3 GLY A 10 0.400 8.197 1.817 1.00 2.40 H new ATOM 203 N ILE A 11 1.819 7.153 -0.045 1.00 1.90 N ATOM 204 CA ILE A 11 2.875 6.528 -0.850 1.00 2.33 C ATOM 205 C ILE A 11 2.818 4.991 -0.770 1.00 1.97 C ATOM 206 O ILE A 11 3.735 4.337 -0.303 1.00 2.25 O ATOM 207 CB ILE A 11 4.285 7.066 -0.464 1.00 3.20 C ATOM 208 CG1 ILE A 11 5.261 6.861 -1.616 1.00 3.97 C ATOM 209 CG2 ILE A 11 4.838 6.456 0.817 1.00 3.30 C ATOM 210 CD1 ILE A 11 5.317 5.429 -2.070 1.00 3.89 C ATOM 0 H ILE A 11 1.082 6.512 0.250 1.00 1.90 H new ATOM 0 HA ILE A 11 2.693 6.806 -1.888 1.00 2.33 H new ATOM 0 HB ILE A 11 4.166 8.131 -0.267 1.00 3.20 H new ATOM 0 HG12 ILE A 11 4.968 7.494 -2.454 1.00 3.97 H new ATOM 0 HG13 ILE A 11 6.256 7.181 -1.307 1.00 3.97 H new ATOM 0 HG21 ILE A 11 5.822 6.876 1.025 1.00 3.30 H new ATOM 0 HG22 ILE A 11 4.166 6.679 1.646 1.00 3.30 H new ATOM 0 HG23 ILE A 11 4.922 5.376 0.699 1.00 3.30 H new ATOM 0 HD11 ILE A 11 6.026 5.335 -2.892 1.00 3.89 H new ATOM 0 HD12 ILE A 11 5.636 4.797 -1.241 1.00 3.89 H new ATOM 0 HD13 ILE A 11 4.329 5.115 -2.406 1.00 3.89 H new ATOM 222 N TYR A 12 1.721 4.450 -1.278 1.00 1.68 N ATOM 223 CA TYR A 12 1.444 3.005 -1.339 1.00 1.87 C ATOM 224 C TYR A 12 2.057 2.181 -0.223 1.00 1.89 C ATOM 225 O TYR A 12 1.329 1.511 0.512 1.00 2.41 O ATOM 226 CB TYR A 12 1.813 2.463 -2.714 1.00 2.71 C ATOM 227 CG TYR A 12 0.802 2.883 -3.752 1.00 3.04 C ATOM 228 CD1 TYR A 12 -0.553 2.773 -3.483 1.00 3.41 C ATOM 229 CD2 TYR A 12 1.190 3.408 -4.976 1.00 3.49 C ATOM 230 CE1 TYR A 12 -1.499 3.169 -4.397 1.00 3.86 C ATOM 231 CE2 TYR A 12 0.246 3.812 -5.905 1.00 3.88 C ATOM 232 CZ TYR A 12 -1.098 3.690 -5.610 1.00 3.93 C ATOM 233 OH TYR A 12 -2.040 4.089 -6.531 1.00 4.45 O ATOM 0 H TYR A 12 0.969 5.014 -1.674 1.00 1.68 H new ATOM 0 HA TYR A 12 0.371 2.899 -1.178 1.00 1.87 H new ATOM 0 HB2 TYR A 12 2.802 2.824 -2.998 1.00 2.71 H new ATOM 0 HB3 TYR A 12 1.870 1.375 -2.676 1.00 2.71 H new ATOM 0 HD1 TYR A 12 -0.872 2.367 -2.534 1.00 3.41 H new ATOM 0 HD2 TYR A 12 2.241 3.503 -5.207 1.00 3.49 H new ATOM 0 HE1 TYR A 12 -2.550 3.073 -4.168 1.00 3.86 H new ATOM 0 HE2 TYR A 12 0.559 4.220 -6.855 1.00 3.88 H new ATOM 0 HH TYR A 12 -1.590 4.433 -7.331 1.00 4.45 H new ATOM 243 N TYR A 13 3.365 2.224 -0.080 1.00 1.92 N ATOM 244 CA TYR A 13 4.047 1.484 0.975 1.00 2.10 C ATOM 245 C TYR A 13 4.342 0.050 0.553 1.00 2.17 C ATOM 246 O TYR A 13 3.888 -0.404 -0.497 1.00 2.80 O ATOM 247 CB TYR A 13 3.232 1.501 2.284 1.00 2.08 C ATOM 248 CG TYR A 13 2.472 2.791 2.471 1.00 2.09 C ATOM 249 CD1 TYR A 13 3.046 3.985 2.085 1.00 2.35 C ATOM 250 CD2 TYR A 13 1.181 2.817 2.991 1.00 2.51 C ATOM 251 CE1 TYR A 13 2.379 5.171 2.201 1.00 2.46 C ATOM 252 CE2 TYR A 13 0.496 4.011 3.114 1.00 2.66 C ATOM 253 CZ TYR A 13 1.099 5.186 2.716 1.00 2.37 C ATOM 254 OH TYR A 13 0.422 6.376 2.840 1.00 2.63 O ATOM 0 H TYR A 13 3.985 2.765 -0.682 1.00 1.92 H new ATOM 0 HA TYR A 13 4.998 1.985 1.155 1.00 2.10 H new ATOM 0 HB2 TYR A 13 2.531 0.666 2.283 1.00 2.08 H new ATOM 0 HB3 TYR A 13 3.904 1.352 3.129 1.00 2.08 H new ATOM 0 HD1 TYR A 13 4.048 3.981 1.681 1.00 2.35 H new ATOM 0 HD2 TYR A 13 0.710 1.896 3.301 1.00 2.51 H new ATOM 0 HE1 TYR A 13 2.851 6.092 1.891 1.00 2.46 H new ATOM 0 HE2 TYR A 13 -0.505 4.024 3.519 1.00 2.66 H new ATOM 0 HH TYR A 13 -0.466 6.209 3.219 1.00 2.63 H new ATOM 264 N ARG A 14 5.102 -0.662 1.381 1.00 2.11 N ATOM 265 CA ARG A 14 5.454 -2.047 1.095 1.00 2.39 C ATOM 266 C ARG A 14 4.203 -2.911 0.996 1.00 1.77 C ATOM 267 O ARG A 14 3.780 -3.527 1.975 1.00 2.23 O ATOM 268 CB ARG A 14 6.383 -2.593 2.181 1.00 3.26 C ATOM 269 CG ARG A 14 7.612 -1.731 2.420 1.00 4.00 C ATOM 270 CD ARG A 14 8.677 -2.482 3.202 1.00 4.70 C ATOM 271 NE ARG A 14 9.583 -3.219 2.324 1.00 5.42 N ATOM 272 CZ ARG A 14 10.429 -2.638 1.476 1.00 6.18 C ATOM 273 NH1 ARG A 14 10.489 -1.315 1.389 1.00 6.38 N ATOM 274 NH2 ARG A 14 11.219 -3.383 0.714 1.00 7.07 N ATOM 0 H ARG A 14 5.485 -0.301 2.255 1.00 2.11 H new ATOM 0 HA ARG A 14 5.973 -2.077 0.137 1.00 2.39 H new ATOM 0 HB2 ARG A 14 5.825 -2.682 3.113 1.00 3.26 H new ATOM 0 HB3 ARG A 14 6.702 -3.597 1.903 1.00 3.26 H new ATOM 0 HG2 ARG A 14 8.022 -1.408 1.463 1.00 4.00 H new ATOM 0 HG3 ARG A 14 7.326 -0.831 2.965 1.00 4.00 H new ATOM 0 HD2 ARG A 14 9.250 -1.777 3.804 1.00 4.70 H new ATOM 0 HD3 ARG A 14 8.198 -3.175 3.893 1.00 4.70 H new ATOM 0 HE ARG A 14 9.566 -4.238 2.363 1.00 5.42 H new ATOM 0 HH11 ARG A 14 9.885 -0.738 1.974 1.00 6.38 H new ATOM 0 HH12 ARG A 14 11.139 -0.876 0.737 1.00 6.38 H new ATOM 0 HH21 ARG A 14 11.178 -4.400 0.778 1.00 7.07 H new ATOM 0 HH22 ARG A 14 11.867 -2.939 0.064 1.00 7.07 H new ATOM 288 N ARG A 15 3.610 -2.947 -0.192 1.00 1.82 N ATOM 289 CA ARG A 15 2.400 -3.728 -0.421 1.00 2.21 C ATOM 290 C ARG A 15 2.725 -5.209 -0.603 1.00 2.14 C ATOM 291 O ARG A 15 1.938 -6.077 -0.228 1.00 2.95 O ATOM 292 CB ARG A 15 1.643 -3.192 -1.643 1.00 3.33 C ATOM 293 CG ARG A 15 2.297 -3.521 -2.979 1.00 4.08 C ATOM 294 CD ARG A 15 3.408 -2.540 -3.316 1.00 5.01 C ATOM 295 NE ARG A 15 3.627 -2.437 -4.757 1.00 5.76 N ATOM 296 CZ ARG A 15 4.745 -1.965 -5.305 1.00 6.42 C ATOM 297 NH1 ARG A 15 5.746 -1.550 -4.538 1.00 6.48 N ATOM 298 NH2 ARG A 15 4.863 -1.908 -6.624 1.00 7.33 N ATOM 0 H ARG A 15 3.948 -2.444 -1.012 1.00 1.82 H new ATOM 0 HA ARG A 15 1.763 -3.630 0.458 1.00 2.21 H new ATOM 0 HB2 ARG A 15 0.632 -3.599 -1.637 1.00 3.33 H new ATOM 0 HB3 ARG A 15 1.552 -2.110 -1.553 1.00 3.33 H new ATOM 0 HG2 ARG A 15 2.702 -4.533 -2.947 1.00 4.08 H new ATOM 0 HG3 ARG A 15 1.544 -3.504 -3.767 1.00 4.08 H new ATOM 0 HD2 ARG A 15 3.158 -1.557 -2.916 1.00 5.01 H new ATOM 0 HD3 ARG A 15 4.331 -2.857 -2.830 1.00 5.01 H new ATOM 0 HE ARG A 15 2.880 -2.745 -5.379 1.00 5.76 H new ATOM 0 HH11 ARG A 15 5.661 -1.592 -3.522 1.00 6.48 H new ATOM 0 HH12 ARG A 15 6.600 -1.190 -4.964 1.00 6.48 H new ATOM 0 HH21 ARG A 15 4.098 -2.226 -7.219 1.00 7.33 H new ATOM 0 HH22 ARG A 15 5.719 -1.546 -7.044 1.00 7.33 H new ATOM 312 N TYR A 16 3.888 -5.491 -1.181 1.00 1.92 N ATOM 313 CA TYR A 16 4.310 -6.868 -1.413 1.00 2.65 C ATOM 314 C TYR A 16 4.346 -7.658 -0.107 1.00 3.14 C ATOM 315 O TYR A 16 3.825 -8.770 -0.029 1.00 3.70 O ATOM 316 CB TYR A 16 5.685 -6.900 -2.091 1.00 3.20 C ATOM 317 CG TYR A 16 6.833 -6.547 -1.171 1.00 3.44 C ATOM 318 CD1 TYR A 16 7.073 -5.230 -0.799 1.00 3.82 C ATOM 319 CD2 TYR A 16 7.678 -7.532 -0.676 1.00 4.03 C ATOM 320 CE1 TYR A 16 8.122 -4.906 0.039 1.00 4.64 C ATOM 321 CE2 TYR A 16 8.729 -7.216 0.162 1.00 4.82 C ATOM 322 CZ TYR A 16 8.947 -5.902 0.518 1.00 5.08 C ATOM 323 OH TYR A 16 9.992 -5.584 1.354 1.00 6.16 O ATOM 0 H TYR A 16 4.554 -4.786 -1.497 1.00 1.92 H new ATOM 0 HA TYR A 16 3.581 -7.337 -2.074 1.00 2.65 H new ATOM 0 HB2 TYR A 16 5.854 -7.896 -2.500 1.00 3.20 H new ATOM 0 HB3 TYR A 16 5.680 -6.207 -2.932 1.00 3.20 H new ATOM 0 HD1 TYR A 16 6.429 -4.447 -1.171 1.00 3.82 H new ATOM 0 HD2 TYR A 16 7.510 -8.563 -0.951 1.00 4.03 H new ATOM 0 HE1 TYR A 16 8.295 -3.877 0.318 1.00 4.64 H new ATOM 0 HE2 TYR A 16 9.377 -7.994 0.537 1.00 4.82 H new ATOM 0 HH TYR A 16 10.474 -6.401 1.601 1.00 6.16 H new ATOM 333 N ARG A 17 4.962 -7.075 0.916 1.00 3.61 N ATOM 334 CA ARG A 17 5.064 -7.722 2.218 1.00 4.61 C ATOM 335 C ARG A 17 5.293 -6.694 3.320 1.00 5.18 C ATOM 336 O ARG A 17 6.306 -5.966 3.247 1.00 5.55 O ATOM 337 CB ARG A 17 6.202 -8.746 2.215 1.00 5.01 C ATOM 338 CG ARG A 17 5.796 -10.109 1.676 1.00 5.97 C ATOM 339 CD ARG A 17 4.588 -10.666 2.415 1.00 6.59 C ATOM 340 NE ARG A 17 3.422 -10.793 1.543 1.00 7.23 N ATOM 341 CZ ARG A 17 3.343 -11.653 0.530 1.00 7.79 C ATOM 342 NH1 ARG A 17 4.358 -12.464 0.258 1.00 7.80 N ATOM 343 NH2 ARG A 17 2.246 -11.702 -0.213 1.00 8.61 N ATOM 344 OXT ARG A 17 4.461 -6.626 4.248 1.00 5.65 O ATOM 0 H ARG A 17 5.399 -6.154 0.868 1.00 3.61 H new ATOM 0 HA ARG A 17 4.123 -8.236 2.415 1.00 4.61 H new ATOM 0 HB2 ARG A 17 7.026 -8.359 1.616 1.00 5.01 H new ATOM 0 HB3 ARG A 17 6.576 -8.864 3.232 1.00 5.01 H new ATOM 0 HG2 ARG A 17 5.567 -10.027 0.613 1.00 5.97 H new ATOM 0 HG3 ARG A 17 6.632 -10.802 1.770 1.00 5.97 H new ATOM 0 HD2 ARG A 17 4.837 -11.642 2.832 1.00 6.59 H new ATOM 0 HD3 ARG A 17 4.344 -10.014 3.254 1.00 6.59 H new ATOM 0 HE ARG A 17 2.621 -10.187 1.721 1.00 7.23 H new ATOM 0 HH11 ARG A 17 5.204 -12.430 0.826 1.00 7.80 H new ATOM 0 HH12 ARG A 17 4.292 -13.121 -0.519 1.00 7.80 H new ATOM 0 HH21 ARG A 17 1.463 -11.081 -0.008 1.00 8.61 H new ATOM 0 HH22 ARG A 17 2.185 -12.361 -0.989 1.00 8.61 H new TER 358 ARG A 17