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+ 154:sc= -0.0709 (180deg=-0.473) USER MOD Single : A 1 LYS NZ :NH3+ -163:sc= 1.22 (180deg=1.02) 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 77:sc= 0.0145 USER MOD Single : A 13 TYR OH : rot 180:sc= -2.16! USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 1.490 -10.255 -8.437 1.00 0.00 N ATOM 2 CA LYS A 1 0.604 -9.063 -8.483 1.00 0.00 C ATOM 3 C LYS A 1 -0.672 -9.288 -7.679 1.00 0.00 C ATOM 4 O LYS A 1 -1.525 -10.088 -8.062 1.00 0.00 O ATOM 5 CB LYS A 1 0.262 -8.765 -9.945 1.00 0.00 C ATOM 6 CG LYS A 1 -0.561 -9.857 -10.616 1.00 0.00 C ATOM 7 CD LYS A 1 -2.033 -9.478 -10.691 1.00 0.00 C ATOM 8 CE LYS A 1 -2.932 -10.696 -10.542 1.00 0.00 C ATOM 9 NZ LYS A 1 -3.753 -10.632 -9.301 1.00 0.00 N ATOM 0 H1 LYS A 1 2.090 -10.274 -9.286 1.00 0.00 H new ATOM 0 H2 LYS A 1 2.091 -10.208 -7.589 1.00 0.00 H new ATOM 0 H3 LYS A 1 0.910 -11.118 -8.403 1.00 0.00 H new ATOM 0 HA LYS A 1 1.125 -8.215 -8.038 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -0.287 -7.825 -9.996 1.00 0.00 H new ATOM 0 HB3 LYS A 1 1.187 -8.624 -10.504 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -0.179 -10.037 -11.621 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -0.452 -10.789 -10.062 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -2.264 -8.756 -9.908 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -2.236 -8.990 -11.644 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -3.589 -10.770 -11.409 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -2.321 -11.599 -10.527 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -4.126 -11.578 -9.083 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -3.163 -10.302 -8.511 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -4.544 -9.972 -9.442 1.00 0.00 H new ATOM 25 N TRP A 2 -0.797 -8.574 -6.564 1.00 0.00 N ATOM 26 CA TRP A 2 -1.956 -8.687 -5.710 1.00 0.00 C ATOM 27 C TRP A 2 -2.697 -7.347 -5.680 1.00 0.00 C ATOM 28 O TRP A 2 -3.770 -7.224 -6.269 1.00 0.00 O ATOM 29 CB TRP A 2 -1.504 -9.136 -4.313 1.00 0.00 C ATOM 30 CG TRP A 2 -0.550 -8.187 -3.669 1.00 0.00 C ATOM 31 CD1 TRP A 2 0.695 -7.836 -4.095 1.00 0.00 C ATOM 32 CD2 TRP A 2 -0.790 -7.446 -2.484 1.00 0.00 C ATOM 33 NE1 TRP A 2 1.223 -6.890 -3.254 1.00 0.00 N ATOM 34 CE2 TRP A 2 0.333 -6.648 -2.243 1.00 0.00 C ATOM 35 CE3 TRP A 2 -1.858 -7.390 -1.618 1.00 0.00 C ATOM 36 CZ2 TRP A 2 0.406 -5.789 -1.147 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -1.797 -6.544 -0.532 1.00 0.00 C ATOM 38 CH2 TRP A 2 -0.668 -5.751 -0.304 1.00 0.00 C ATOM 0 H TRP A 2 -0.098 -7.907 -6.236 1.00 0.00 H new ATOM 0 HA TRP A 2 -2.650 -9.435 -6.093 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -2.380 -9.250 -3.674 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -1.035 -10.117 -4.388 1.00 0.00 H new ATOM 0 HD1 TRP A 2 1.192 -8.241 -4.964 1.00 0.00 H new ATOM 0 HE1 TRP A 2 2.132 -6.440 -3.364 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -2.732 -8.001 -1.787 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 1.278 -5.177 -0.971 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -2.632 -6.493 0.152 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -0.645 -5.096 0.555 1.00 0.00 H new ATOM 49 N TYR A 3 -2.092 -6.349 -5.022 1.00 0.00 N ATOM 50 CA TYR A 3 -2.627 -4.989 -4.913 1.00 0.00 C ATOM 51 C TYR A 3 -2.342 -4.437 -3.513 1.00 0.00 C ATOM 52 O TYR A 3 -1.395 -4.872 -2.880 1.00 0.00 O ATOM 53 CB TYR A 3 -4.136 -4.945 -5.201 1.00 0.00 C ATOM 54 CG TYR A 3 -4.919 -5.877 -4.312 1.00 0.00 C ATOM 55 CD1 TYR A 3 -4.312 -6.477 -3.219 1.00 0.00 C ATOM 56 CD2 TYR A 3 -6.250 -6.171 -4.570 1.00 0.00 C ATOM 57 CE1 TYR A 3 -5.004 -7.338 -2.406 1.00 0.00 C ATOM 58 CE2 TYR A 3 -6.956 -7.035 -3.756 1.00 0.00 C ATOM 59 CZ TYR A 3 -6.328 -7.618 -2.674 1.00 0.00 C ATOM 60 OH TYR A 3 -7.026 -8.482 -1.861 1.00 0.00 O ATOM 0 H TYR A 3 -1.200 -6.469 -4.542 1.00 0.00 H new ATOM 0 HA TYR A 3 -2.133 -4.370 -5.662 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -4.499 -3.926 -5.064 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -4.312 -5.209 -6.244 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -3.276 -6.262 -3.004 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -6.741 -5.718 -5.419 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -4.514 -7.795 -1.559 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -7.993 -7.253 -3.965 1.00 0.00 H new ATOM 0 HH TYR A 3 -7.945 -8.569 -2.189 1.00 0.00 H new ATOM 70 N PHE A 4 -3.176 -3.511 -3.025 1.00 0.00 N ATOM 71 CA PHE A 4 -3.010 -2.927 -1.687 1.00 0.00 C ATOM 72 C PHE A 4 -3.505 -1.491 -1.645 1.00 0.00 C ATOM 73 O PHE A 4 -4.145 -1.070 -0.684 1.00 0.00 O ATOM 74 CB PHE A 4 -1.543 -2.894 -1.265 1.00 0.00 C ATOM 75 CG PHE A 4 -0.701 -2.047 -2.168 1.00 0.00 C ATOM 76 CD1 PHE A 4 -0.699 -0.663 -2.041 1.00 0.00 C ATOM 77 CD2 PHE A 4 0.074 -2.632 -3.149 1.00 0.00 C ATOM 78 CE1 PHE A 4 0.065 0.118 -2.875 1.00 0.00 C ATOM 79 CE2 PHE A 4 0.846 -1.853 -3.992 1.00 0.00 C ATOM 80 CZ PHE A 4 0.844 -0.475 -3.853 1.00 0.00 C ATOM 0 H PHE A 4 -3.978 -3.148 -3.540 1.00 0.00 H new ATOM 0 HA PHE A 4 -3.589 -3.559 -1.014 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -1.471 -2.514 -0.246 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -1.149 -3.910 -1.255 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -1.305 -0.196 -1.278 1.00 0.00 H new ATOM 0 HD2 PHE A 4 0.078 -3.706 -3.259 1.00 0.00 H new ATOM 0 HE1 PHE A 4 0.057 1.193 -2.767 1.00 0.00 H new ATOM 0 HE2 PHE A 4 1.449 -2.319 -4.757 1.00 0.00 H new ATOM 0 HZ PHE A 4 1.449 0.136 -4.507 1.00 0.00 H new ATOM 90 N ARG A 5 -3.119 -0.738 -2.677 1.00 0.00 N ATOM 91 CA ARG A 5 -3.408 0.684 -2.794 1.00 0.00 C ATOM 92 C ARG A 5 -4.166 1.242 -1.605 1.00 0.00 C ATOM 93 O ARG A 5 -5.349 0.973 -1.398 1.00 0.00 O ATOM 94 CB ARG A 5 -4.119 1.013 -4.085 1.00 0.00 C ATOM 95 CG ARG A 5 -3.896 0.005 -5.204 1.00 0.00 C ATOM 96 CD ARG A 5 -4.896 -1.137 -5.136 1.00 0.00 C ATOM 97 NE ARG A 5 -6.093 -0.862 -5.927 1.00 0.00 N ATOM 98 CZ ARG A 5 -6.091 -0.708 -7.250 1.00 0.00 C ATOM 99 NH1 ARG A 5 -4.958 -0.812 -7.935 1.00 0.00 N ATOM 100 NH2 ARG A 5 -7.223 -0.454 -7.889 1.00 0.00 N ATOM 0 H ARG A 5 -2.589 -1.110 -3.465 1.00 0.00 H new ATOM 0 HA ARG A 5 -2.436 1.176 -2.806 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -5.188 1.087 -3.887 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -3.790 1.994 -4.426 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -3.980 0.506 -6.168 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -2.883 -0.393 -5.139 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -4.426 -2.053 -5.495 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -5.179 -1.310 -4.098 1.00 0.00 H new ATOM 0 HE ARG A 5 -6.984 -0.783 -5.437 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -4.084 -1.011 -7.448 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -4.962 -0.693 -8.948 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -8.096 -0.376 -7.368 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -7.221 -0.336 -8.902 1.00 0.00 H new ATOM 114 N VAL A 6 -3.433 2.015 -0.829 1.00 0.00 N ATOM 115 CA VAL A 6 -3.942 2.648 0.372 1.00 0.00 C ATOM 116 C VAL A 6 -3.450 4.081 0.445 1.00 0.00 C ATOM 117 O VAL A 6 -4.156 4.968 0.913 1.00 0.00 O ATOM 118 CB VAL A 6 -3.433 1.925 1.635 1.00 0.00 C ATOM 119 CG1 VAL A 6 -4.545 1.792 2.664 1.00 0.00 C ATOM 120 CG2 VAL A 6 -2.838 0.561 1.299 1.00 0.00 C ATOM 0 H VAL A 6 -2.453 2.224 -1.017 1.00 0.00 H new ATOM 0 HA VAL A 6 -5.030 2.606 0.330 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.637 2.533 2.065 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -4.164 1.279 3.547 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.901 2.783 2.945 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -5.368 1.218 2.238 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -2.490 0.081 2.213 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -3.599 -0.062 0.829 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -2.000 0.688 0.614 1.00 0.00 H new ATOM 130 N TYR A 7 -2.208 4.254 -0.007 1.00 0.00 N ATOM 131 CA TYR A 7 -1.486 5.525 -0.016 1.00 0.00 C ATOM 132 C TYR A 7 -2.353 6.757 0.191 1.00 0.00 C ATOM 133 O TYR A 7 -1.978 7.653 0.945 1.00 0.00 O ATOM 134 CB TYR A 7 -0.653 5.613 -1.293 1.00 0.00 C ATOM 135 CG TYR A 7 -1.196 6.466 -2.419 1.00 0.00 C ATOM 136 CD1 TYR A 7 -2.501 6.329 -2.883 1.00 0.00 C ATOM 137 CD2 TYR A 7 -0.377 7.406 -3.036 1.00 0.00 C ATOM 138 CE1 TYR A 7 -2.973 7.107 -3.923 1.00 0.00 C ATOM 139 CE2 TYR A 7 -0.843 8.188 -4.074 1.00 0.00 C ATOM 140 CZ TYR A 7 -2.142 8.036 -4.513 1.00 0.00 C ATOM 141 OH TYR A 7 -2.608 8.813 -5.548 1.00 0.00 O ATOM 0 H TYR A 7 -1.658 3.485 -0.390 1.00 0.00 H new ATOM 0 HA TYR A 7 -0.833 5.527 0.857 1.00 0.00 H new ATOM 0 HB2 TYR A 7 0.333 5.994 -1.027 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -0.512 4.602 -1.674 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -3.155 5.603 -2.423 1.00 0.00 H new ATOM 0 HD2 TYR A 7 0.641 7.526 -2.697 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -3.988 6.988 -4.272 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -0.194 8.915 -4.540 1.00 0.00 H new ATOM 0 HH TYR A 7 -1.897 9.416 -5.850 1.00 0.00 H new ATOM 151 N TYR A 8 -3.504 6.788 -0.444 1.00 0.00 N ATOM 152 CA TYR A 8 -4.435 7.905 -0.308 1.00 0.00 C ATOM 153 C TYR A 8 -3.686 9.224 -0.095 1.00 0.00 C ATOM 154 O TYR A 8 -3.717 9.795 0.989 1.00 0.00 O ATOM 155 CB TYR A 8 -5.377 7.621 0.866 1.00 0.00 C ATOM 156 CG TYR A 8 -4.749 7.829 2.237 1.00 0.00 C ATOM 157 CD1 TYR A 8 -3.792 6.949 2.735 1.00 0.00 C ATOM 158 CD2 TYR A 8 -5.107 8.913 3.028 1.00 0.00 C ATOM 159 CE1 TYR A 8 -3.218 7.136 3.970 1.00 0.00 C ATOM 160 CE2 TYR A 8 -4.533 9.110 4.270 1.00 0.00 C ATOM 161 CZ TYR A 8 -3.590 8.219 4.738 1.00 0.00 C ATOM 162 OH TYR A 8 -3.017 8.413 5.973 1.00 0.00 O ATOM 0 H TYR A 8 -3.827 6.048 -1.067 1.00 0.00 H new ATOM 0 HA TYR A 8 -5.013 8.006 -1.226 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -6.252 8.265 0.779 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -5.730 6.592 0.793 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -3.494 6.100 2.137 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -5.846 9.613 2.667 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -2.480 6.438 4.337 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -4.822 9.959 4.872 1.00 0.00 H new ATOM 0 HH TYR A 8 -3.389 9.222 6.383 1.00 0.00 H new ATOM 172 N ARG A 9 -2.980 9.682 -1.122 1.00 0.00 N ATOM 173 CA ARG A 9 -2.192 10.906 -1.009 1.00 0.00 C ATOM 174 C ARG A 9 -1.037 10.662 -0.037 1.00 0.00 C ATOM 175 O ARG A 9 -0.559 11.575 0.637 1.00 0.00 O ATOM 176 CB ARG A 9 -3.079 12.085 -0.554 1.00 0.00 C ATOM 177 CG ARG A 9 -3.033 12.399 0.941 1.00 0.00 C ATOM 178 CD ARG A 9 -4.344 12.997 1.423 1.00 0.00 C ATOM 179 NE ARG A 9 -4.170 13.801 2.630 1.00 0.00 N ATOM 180 CZ ARG A 9 -5.150 14.080 3.487 1.00 0.00 C ATOM 181 NH1 ARG A 9 -6.381 13.630 3.270 1.00 0.00 N ATOM 182 NH2 ARG A 9 -4.900 14.812 4.564 1.00 0.00 N ATOM 0 H ARG A 9 -2.936 9.230 -2.035 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.782 11.173 -1.983 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -2.780 12.977 -1.105 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -4.111 11.870 -0.832 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -2.820 11.487 1.499 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -2.218 13.094 1.143 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -4.771 13.616 0.634 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -5.056 12.196 1.621 1.00 0.00 H new ATOM 0 HE ARG A 9 -3.241 14.171 2.829 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -6.580 13.067 2.443 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -7.127 13.847 3.931 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -3.957 15.161 4.736 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -5.651 15.026 5.221 1.00 0.00 H new ATOM 196 N GLY A 10 -0.612 9.402 0.030 1.00 0.00 N ATOM 197 CA GLY A 10 0.459 9.007 0.921 1.00 0.00 C ATOM 198 C GLY A 10 1.716 8.588 0.187 1.00 0.00 C ATOM 199 O GLY A 10 2.541 9.426 -0.172 1.00 0.00 O ATOM 0 H GLY A 10 -0.999 8.640 -0.527 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.694 9.837 1.588 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.118 8.182 1.546 1.00 0.00 H new ATOM 203 N ILE A 11 1.857 7.283 -0.032 1.00 0.00 N ATOM 204 CA ILE A 11 3.027 6.743 -0.726 1.00 0.00 C ATOM 205 C ILE A 11 2.957 5.220 -0.848 1.00 0.00 C ATOM 206 O ILE A 11 3.778 4.497 -0.294 1.00 0.00 O ATOM 207 CB ILE A 11 4.352 7.178 -0.033 1.00 0.00 C ATOM 208 CG1 ILE A 11 5.509 7.154 -1.035 1.00 0.00 C ATOM 209 CG2 ILE A 11 4.694 6.357 1.209 1.00 0.00 C ATOM 210 CD1 ILE A 11 5.333 6.126 -2.129 1.00 0.00 C ATOM 0 H ILE A 11 1.178 6.580 0.260 1.00 0.00 H new ATOM 0 HA ILE A 11 3.020 7.160 -1.733 1.00 0.00 H new ATOM 0 HB ILE A 11 4.194 8.198 0.318 1.00 0.00 H new ATOM 0 HG12 ILE A 11 5.610 8.141 -1.487 1.00 0.00 H new ATOM 0 HG13 ILE A 11 6.438 6.951 -0.502 1.00 0.00 H new ATOM 0 HG21 ILE A 11 5.629 6.717 1.637 1.00 0.00 H new ATOM 0 HG22 ILE A 11 3.895 6.459 1.944 1.00 0.00 H new ATOM 0 HG23 ILE A 11 4.802 5.308 0.933 1.00 0.00 H new ATOM 0 HD11 ILE A 11 6.188 6.163 -2.804 1.00 0.00 H new ATOM 0 HD12 ILE A 11 5.262 5.132 -1.687 1.00 0.00 H new ATOM 0 HD13 ILE A 11 4.421 6.341 -2.687 1.00 0.00 H new ATOM 222 N TYR A 12 1.972 4.749 -1.600 1.00 0.00 N ATOM 223 CA TYR A 12 1.748 3.319 -1.827 1.00 0.00 C ATOM 224 C TYR A 12 2.563 2.445 -0.878 1.00 0.00 C ATOM 225 O TYR A 12 3.735 2.162 -1.123 1.00 0.00 O ATOM 226 CB TYR A 12 2.048 2.965 -3.282 1.00 0.00 C ATOM 227 CG TYR A 12 1.091 3.619 -4.252 1.00 0.00 C ATOM 228 CD1 TYR A 12 -0.282 3.511 -4.074 1.00 0.00 C ATOM 229 CD2 TYR A 12 1.558 4.347 -5.339 1.00 0.00 C ATOM 230 CE1 TYR A 12 -1.164 4.109 -4.952 1.00 0.00 C ATOM 231 CE2 TYR A 12 0.681 4.948 -6.222 1.00 0.00 C ATOM 232 CZ TYR A 12 -0.679 4.826 -6.025 1.00 0.00 C ATOM 233 OH TYR A 12 -1.555 5.424 -6.901 1.00 0.00 O ATOM 0 H TYR A 12 1.298 5.349 -2.075 1.00 0.00 H new ATOM 0 HA TYR A 12 0.698 3.115 -1.618 1.00 0.00 H new ATOM 0 HB2 TYR A 12 3.067 3.269 -3.523 1.00 0.00 H new ATOM 0 HB3 TYR A 12 2.001 1.883 -3.405 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -0.666 2.950 -3.235 1.00 0.00 H new ATOM 0 HD2 TYR A 12 2.622 4.445 -5.496 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -2.229 4.015 -4.799 1.00 0.00 H new ATOM 0 HE2 TYR A 12 1.059 5.511 -7.063 1.00 0.00 H new ATOM 0 HH TYR A 12 -1.917 6.239 -6.496 1.00 0.00 H new ATOM 243 N TYR A 13 1.929 2.039 0.220 1.00 0.00 N ATOM 244 CA TYR A 13 2.588 1.215 1.224 1.00 0.00 C ATOM 245 C TYR A 13 2.342 -0.273 0.951 1.00 0.00 C ATOM 246 O TYR A 13 2.280 -0.694 -0.203 1.00 0.00 O ATOM 247 CB TYR A 13 2.094 1.591 2.627 1.00 0.00 C ATOM 248 CG TYR A 13 1.756 3.053 2.777 1.00 0.00 C ATOM 249 CD1 TYR A 13 2.379 4.013 1.991 1.00 0.00 C ATOM 250 CD2 TYR A 13 0.800 3.476 3.689 1.00 0.00 C ATOM 251 CE1 TYR A 13 2.068 5.330 2.104 1.00 0.00 C ATOM 252 CE2 TYR A 13 0.482 4.813 3.814 1.00 0.00 C ATOM 253 CZ TYR A 13 1.120 5.739 3.017 1.00 0.00 C ATOM 254 OH TYR A 13 0.810 7.073 3.136 1.00 0.00 O ATOM 0 H TYR A 13 0.959 2.269 0.435 1.00 0.00 H new ATOM 0 HA TYR A 13 3.661 1.399 1.170 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.211 0.997 2.864 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.861 1.327 3.356 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.127 3.706 1.275 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.298 2.749 4.310 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.564 6.057 1.478 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.261 5.131 4.531 1.00 0.00 H new ATOM 0 HH TYR A 13 0.122 7.189 3.824 1.00 0.00 H new ATOM 264 N ARG A 14 2.189 -1.065 2.016 1.00 0.00 N ATOM 265 CA ARG A 14 1.937 -2.495 1.880 1.00 0.00 C ATOM 266 C ARG A 14 1.265 -3.046 3.138 1.00 0.00 C ATOM 267 O ARG A 14 1.694 -2.759 4.255 1.00 0.00 O ATOM 268 CB ARG A 14 3.243 -3.244 1.605 1.00 0.00 C ATOM 269 CG ARG A 14 4.232 -3.198 2.759 1.00 0.00 C ATOM 270 CD ARG A 14 4.864 -1.822 2.897 1.00 0.00 C ATOM 271 NE ARG A 14 5.315 -1.294 1.612 1.00 0.00 N ATOM 272 CZ ARG A 14 6.370 -1.762 0.949 1.00 0.00 C ATOM 273 NH1 ARG A 14 7.087 -2.761 1.448 1.00 0.00 N ATOM 274 NH2 ARG A 14 6.711 -1.227 -0.216 1.00 0.00 N ATOM 0 H ARG A 14 2.236 -0.736 2.980 1.00 0.00 H new ATOM 0 HA ARG A 14 1.264 -2.645 1.036 1.00 0.00 H new ATOM 0 HB2 ARG A 14 3.013 -4.285 1.377 1.00 0.00 H new ATOM 0 HB3 ARG A 14 3.714 -2.820 0.718 1.00 0.00 H new ATOM 0 HG2 ARG A 14 3.723 -3.460 3.686 1.00 0.00 H new ATOM 0 HG3 ARG A 14 5.012 -3.943 2.601 1.00 0.00 H new ATOM 0 HD2 ARG A 14 4.142 -1.134 3.338 1.00 0.00 H new ATOM 0 HD3 ARG A 14 5.710 -1.879 3.582 1.00 0.00 H new ATOM 0 HE ARG A 14 4.791 -0.522 1.199 1.00 0.00 H new ATOM 0 HH11 ARG A 14 6.831 -3.175 2.344 1.00 0.00 H new ATOM 0 HH12 ARG A 14 7.894 -3.115 0.935 1.00 0.00 H new ATOM 0 HH21 ARG A 14 6.165 -0.457 -0.603 1.00 0.00 H new ATOM 0 HH22 ARG A 14 7.519 -1.585 -0.725 1.00 0.00 H new ATOM 288 N ARG A 15 0.204 -3.829 2.950 1.00 0.00 N ATOM 289 CA ARG A 15 -0.524 -4.408 4.076 1.00 0.00 C ATOM 290 C ARG A 15 -0.322 -5.919 4.153 1.00 0.00 C ATOM 291 O ARG A 15 -0.284 -6.489 5.244 1.00 0.00 O ATOM 292 CB ARG A 15 -2.017 -4.084 3.976 1.00 0.00 C ATOM 293 CG ARG A 15 -2.630 -4.429 2.628 1.00 0.00 C ATOM 294 CD ARG A 15 -3.052 -3.182 1.871 1.00 0.00 C ATOM 295 NE ARG A 15 -4.465 -2.869 2.073 1.00 0.00 N ATOM 296 CZ ARG A 15 -5.461 -3.510 1.467 1.00 0.00 C ATOM 297 NH1 ARG A 15 -5.205 -4.496 0.617 1.00 0.00 N ATOM 298 NH2 ARG A 15 -6.718 -3.163 1.710 1.00 0.00 N ATOM 0 H ARG A 15 -0.169 -4.076 2.033 1.00 0.00 H new ATOM 0 HA ARG A 15 -0.124 -3.965 4.988 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -2.550 -4.626 4.757 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -2.163 -3.021 4.170 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -1.910 -4.990 2.033 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -3.495 -5.076 2.776 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -2.444 -2.338 2.196 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -2.860 -3.322 0.807 1.00 0.00 H new ATOM 0 HE ARG A 15 -4.702 -2.114 2.717 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -4.240 -4.766 0.425 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -5.973 -4.984 0.155 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -6.921 -2.405 2.361 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -7.482 -3.654 1.245 1.00 0.00 H new ATOM 312 N TYR A 16 -0.191 -6.569 2.996 1.00 0.00 N ATOM 313 CA TYR A 16 0.010 -8.018 2.949 1.00 0.00 C ATOM 314 C TYR A 16 1.090 -8.457 3.939 1.00 0.00 C ATOM 315 O TYR A 16 1.085 -9.592 4.416 1.00 0.00 O ATOM 316 CB TYR A 16 0.389 -8.458 1.528 1.00 0.00 C ATOM 317 CG TYR A 16 1.842 -8.220 1.177 1.00 0.00 C ATOM 318 CD1 TYR A 16 2.454 -7.007 1.463 1.00 0.00 C ATOM 319 CD2 TYR A 16 2.602 -9.211 0.568 1.00 0.00 C ATOM 320 CE1 TYR A 16 3.781 -6.786 1.152 1.00 0.00 C ATOM 321 CE2 TYR A 16 3.933 -8.997 0.253 1.00 0.00 C ATOM 322 CZ TYR A 16 4.516 -7.783 0.547 1.00 0.00 C ATOM 323 OH TYR A 16 5.839 -7.566 0.236 1.00 0.00 O ATOM 0 H TYR A 16 -0.220 -6.117 2.082 1.00 0.00 H new ATOM 0 HA TYR A 16 -0.928 -8.497 3.232 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.168 -9.519 1.416 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -0.239 -7.925 0.814 1.00 0.00 H new ATOM 0 HD1 TYR A 16 1.882 -6.223 1.937 1.00 0.00 H new ATOM 0 HD2 TYR A 16 2.147 -10.163 0.337 1.00 0.00 H new ATOM 0 HE1 TYR A 16 4.241 -5.836 1.382 1.00 0.00 H new ATOM 0 HE2 TYR A 16 4.511 -9.777 -0.220 1.00 0.00 H new ATOM 0 HH TYR A 16 6.212 -8.369 -0.185 1.00 0.00 H new ATOM 333 N ARG A 17 2.013 -7.549 4.243 1.00 0.00 N ATOM 334 CA ARG A 17 3.098 -7.838 5.173 1.00 0.00 C ATOM 335 C ARG A 17 2.593 -7.851 6.612 1.00 0.00 C ATOM 336 O ARG A 17 1.597 -7.151 6.894 1.00 0.00 O ATOM 337 CB ARG A 17 4.212 -6.803 5.017 1.00 0.00 C ATOM 338 CG ARG A 17 5.427 -7.081 5.888 1.00 0.00 C ATOM 339 CD ARG A 17 6.126 -5.794 6.296 1.00 0.00 C ATOM 340 NE ARG A 17 7.066 -5.336 5.275 1.00 0.00 N ATOM 341 CZ ARG A 17 8.169 -5.998 4.935 1.00 0.00 C ATOM 342 NH1 ARG A 17 8.481 -7.137 5.540 1.00 0.00 N ATOM 343 NH2 ARG A 17 8.963 -5.517 3.988 1.00 0.00 N ATOM 344 OXT ARG A 17 3.197 -8.560 7.443 1.00 0.00 O ATOM 0 H ARG A 17 2.030 -6.605 3.857 1.00 0.00 H new ATOM 0 HA ARG A 17 3.493 -8.827 4.941 1.00 0.00 H new ATOM 0 HB2 ARG A 17 4.523 -6.771 3.973 1.00 0.00 H new ATOM 0 HB3 ARG A 17 3.817 -5.817 5.262 1.00 0.00 H new ATOM 0 HG2 ARG A 17 5.120 -7.628 6.779 1.00 0.00 H new ATOM 0 HG3 ARG A 17 6.125 -7.720 5.347 1.00 0.00 H new ATOM 0 HD2 ARG A 17 5.382 -5.019 6.478 1.00 0.00 H new ATOM 0 HD3 ARG A 17 6.658 -5.952 7.234 1.00 0.00 H new ATOM 0 HE ARG A 17 6.865 -4.458 4.795 1.00 0.00 H new ATOM 0 HH11 ARG A 17 7.874 -7.510 6.270 1.00 0.00 H new ATOM 0 HH12 ARG A 17 9.328 -7.640 5.275 1.00 0.00 H new ATOM 0 HH21 ARG A 17 8.728 -4.641 3.522 1.00 0.00 H new ATOM 0 HH22 ARG A 17 9.809 -6.023 3.726 1.00 0.00 H new TER 358 ARG A 17