USER MOD reduce.3.24.130724 H: found=0, std=0, add=163, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 163 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+ -177:sc= 0 (180deg=-0.0227) USER MOD Single : A 1 LYS NZ :NH3+ 154:sc= -3.02! (180deg=-4.73!) USER MOD Single : A 3 TYR OH : rot -91:sc= -0.159 USER MOD Single : A 7 TYR OH : rot -83:sc= 1.47 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -5.414 3.116 -7.301 1.00 0.00 N ATOM 2 CA LYS A 1 -4.215 2.816 -6.473 1.00 0.00 C ATOM 3 C LYS A 1 -4.388 3.329 -5.048 1.00 0.00 C ATOM 4 O LYS A 1 -4.653 4.511 -4.834 1.00 0.00 O ATOM 5 CB LYS A 1 -2.995 3.466 -7.128 1.00 0.00 C ATOM 6 CG LYS A 1 -2.619 2.851 -8.468 1.00 0.00 C ATOM 7 CD LYS A 1 -2.441 1.344 -8.365 1.00 0.00 C ATOM 8 CE LYS A 1 -1.418 0.973 -7.302 1.00 0.00 C ATOM 9 NZ LYS A 1 -2.056 0.720 -5.979 1.00 0.00 N ATOM 0 H1 LYS A 1 -5.290 2.711 -8.251 1.00 0.00 H new ATOM 0 H2 LYS A 1 -6.257 2.701 -6.855 1.00 0.00 H new ATOM 0 H3 LYS A 1 -5.535 4.146 -7.377 1.00 0.00 H new ATOM 0 HA LYS A 1 -4.078 1.736 -6.417 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -3.192 4.529 -7.269 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -2.145 3.387 -6.451 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -3.393 3.077 -9.202 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -1.695 3.303 -8.829 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -3.398 0.879 -8.128 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -2.124 0.948 -9.330 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -0.873 0.084 -7.618 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -0.688 1.777 -7.205 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -1.459 0.074 -5.423 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -2.163 1.619 -5.467 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -2.992 0.290 -6.122 1.00 0.00 H new ATOM 25 N TRP A 2 -4.236 2.429 -4.075 1.00 0.00 N ATOM 26 CA TRP A 2 -4.374 2.777 -2.660 1.00 0.00 C ATOM 27 C TRP A 2 -5.511 3.768 -2.434 1.00 0.00 C ATOM 28 O TRP A 2 -6.514 3.732 -3.146 1.00 0.00 O ATOM 29 CB TRP A 2 -3.074 3.339 -2.123 1.00 0.00 C ATOM 30 CG TRP A 2 -2.792 2.928 -0.715 1.00 0.00 C ATOM 31 CD1 TRP A 2 -2.980 1.701 -0.152 1.00 0.00 C ATOM 32 CD2 TRP A 2 -2.264 3.761 0.308 1.00 0.00 C ATOM 33 NE1 TRP A 2 -2.574 1.725 1.163 1.00 0.00 N ATOM 34 CE2 TRP A 2 -2.125 2.976 1.465 1.00 0.00 C ATOM 35 CE3 TRP A 2 -1.887 5.094 0.348 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -1.614 3.485 2.654 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -1.378 5.601 1.530 1.00 0.00 C ATOM 38 CH2 TRP A 2 -1.240 4.796 2.666 1.00 0.00 C ATOM 0 H TRP A 2 -4.016 1.447 -4.243 1.00 0.00 H new ATOM 0 HA TRP A 2 -4.616 1.863 -2.118 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -2.253 3.012 -2.761 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -3.106 4.427 -2.177 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -3.386 0.840 -0.661 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -2.604 0.935 1.807 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -1.988 5.723 -0.524 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -1.517 2.866 3.534 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -1.081 6.638 1.577 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -0.829 5.221 3.570 1.00 0.00 H new ATOM 49 N TYR A 3 -5.388 4.629 -1.414 1.00 0.00 N ATOM 50 CA TYR A 3 -6.450 5.554 -1.117 1.00 0.00 C ATOM 51 C TYR A 3 -5.994 7.005 -0.847 1.00 0.00 C ATOM 52 O TYR A 3 -5.377 7.630 -1.707 1.00 0.00 O ATOM 53 CB TYR A 3 -7.261 4.971 0.035 1.00 0.00 C ATOM 54 CG TYR A 3 -6.455 4.086 0.963 1.00 0.00 C ATOM 55 CD1 TYR A 3 -6.182 2.764 0.628 1.00 0.00 C ATOM 56 CD2 TYR A 3 -5.970 4.567 2.170 1.00 0.00 C ATOM 57 CE1 TYR A 3 -5.446 1.951 1.469 1.00 0.00 C ATOM 58 CE2 TYR A 3 -5.238 3.761 3.017 1.00 0.00 C ATOM 59 CZ TYR A 3 -4.977 2.455 2.663 1.00 0.00 C ATOM 60 OH TYR A 3 -4.247 1.649 3.507 1.00 0.00 O ATOM 0 H TYR A 3 -4.575 4.692 -0.801 1.00 0.00 H new ATOM 0 HA TYR A 3 -7.067 5.660 -2.009 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -7.694 5.788 0.612 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -8.091 4.394 -0.373 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -6.552 2.366 -0.305 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -6.169 5.590 2.452 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -5.240 0.928 1.192 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -4.871 4.152 3.954 1.00 0.00 H new ATOM 0 HH TYR A 3 -4.852 1.198 4.132 1.00 0.00 H new ATOM 70 N PHE A 4 -6.362 7.550 0.324 1.00 0.00 N ATOM 71 CA PHE A 4 -6.062 8.938 0.693 1.00 0.00 C ATOM 72 C PHE A 4 -4.745 9.469 0.138 1.00 0.00 C ATOM 73 O PHE A 4 -4.622 10.669 -0.111 1.00 0.00 O ATOM 74 CB PHE A 4 -6.092 9.117 2.220 1.00 0.00 C ATOM 75 CG PHE A 4 -5.094 8.284 2.986 1.00 0.00 C ATOM 76 CD1 PHE A 4 -4.644 7.069 2.498 1.00 0.00 C ATOM 77 CD2 PHE A 4 -4.625 8.715 4.217 1.00 0.00 C ATOM 78 CE1 PHE A 4 -3.748 6.300 3.213 1.00 0.00 C ATOM 79 CE2 PHE A 4 -3.727 7.951 4.941 1.00 0.00 C ATOM 80 CZ PHE A 4 -3.290 6.741 4.439 1.00 0.00 C ATOM 0 H PHE A 4 -6.876 7.038 1.041 1.00 0.00 H new ATOM 0 HA PHE A 4 -6.850 9.531 0.228 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -5.916 10.168 2.450 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -7.093 8.876 2.578 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -5.000 6.717 1.541 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -4.965 9.659 4.616 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -3.406 5.356 2.815 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -3.368 8.301 5.898 1.00 0.00 H new ATOM 0 HZ PHE A 4 -2.592 6.141 5.004 1.00 0.00 H new ATOM 90 N ARG A 5 -3.753 8.610 -0.034 1.00 0.00 N ATOM 91 CA ARG A 5 -2.458 9.061 -0.534 1.00 0.00 C ATOM 92 C ARG A 5 -2.138 8.472 -1.895 1.00 0.00 C ATOM 93 O ARG A 5 -1.448 9.102 -2.697 1.00 0.00 O ATOM 94 CB ARG A 5 -1.368 8.743 0.484 1.00 0.00 C ATOM 95 CG ARG A 5 -1.880 8.738 1.925 1.00 0.00 C ATOM 96 CD ARG A 5 -2.032 10.152 2.483 1.00 0.00 C ATOM 97 NE ARG A 5 -2.417 11.132 1.461 1.00 0.00 N ATOM 98 CZ ARG A 5 -2.067 12.417 1.498 1.00 0.00 C ATOM 99 NH1 ARG A 5 -1.339 12.892 2.502 1.00 0.00 N ATOM 100 NH2 ARG A 5 -2.453 13.235 0.527 1.00 0.00 N ATOM 0 H ARG A 5 -3.814 7.611 0.161 1.00 0.00 H new ATOM 0 HA ARG A 5 -2.504 10.142 -0.669 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -0.937 7.769 0.254 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -0.567 9.476 0.391 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -2.842 8.227 1.966 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -1.191 8.173 2.553 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -2.782 10.146 3.274 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -1.091 10.460 2.938 1.00 0.00 H new ATOM 0 HE ARG A 5 -2.985 10.811 0.677 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -1.042 12.271 3.255 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -1.077 13.878 2.520 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -3.016 12.880 -0.245 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -2.186 14.219 0.553 1.00 0.00 H new ATOM 114 N VAL A 6 -2.674 7.287 -2.177 1.00 0.00 N ATOM 115 CA VAL A 6 -2.471 6.647 -3.475 1.00 0.00 C ATOM 116 C VAL A 6 -1.065 6.921 -4.025 1.00 0.00 C ATOM 117 O VAL A 6 -0.895 7.646 -5.005 1.00 0.00 O ATOM 118 CB VAL A 6 -3.550 7.140 -4.469 1.00 0.00 C ATOM 119 CG1 VAL A 6 -3.802 8.632 -4.282 1.00 0.00 C ATOM 120 CG2 VAL A 6 -3.177 6.822 -5.913 1.00 0.00 C ATOM 0 H VAL A 6 -3.250 6.752 -1.527 1.00 0.00 H new ATOM 0 HA VAL A 6 -2.564 5.569 -3.345 1.00 0.00 H new ATOM 0 HB VAL A 6 -4.474 6.603 -4.253 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -4.563 8.964 -4.988 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.145 8.818 -3.264 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -2.878 9.182 -4.460 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -3.960 7.184 -6.579 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -2.235 7.310 -6.161 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -3.069 5.744 -6.032 1.00 0.00 H new ATOM 130 N TYR A 7 -0.059 6.358 -3.364 1.00 0.00 N ATOM 131 CA TYR A 7 1.327 6.554 -3.766 1.00 0.00 C ATOM 132 C TYR A 7 2.106 5.239 -3.801 1.00 0.00 C ATOM 133 O TYR A 7 3.330 5.239 -3.935 1.00 0.00 O ATOM 134 CB TYR A 7 2.001 7.520 -2.791 1.00 0.00 C ATOM 135 CG TYR A 7 1.790 7.181 -1.324 1.00 0.00 C ATOM 136 CD1 TYR A 7 1.595 5.867 -0.898 1.00 0.00 C ATOM 137 CD2 TYR A 7 1.790 8.182 -0.362 1.00 0.00 C ATOM 138 CE1 TYR A 7 1.409 5.567 0.437 1.00 0.00 C ATOM 139 CE2 TYR A 7 1.606 7.888 0.977 1.00 0.00 C ATOM 140 CZ TYR A 7 1.415 6.581 1.370 1.00 0.00 C ATOM 141 OH TYR A 7 1.231 6.287 2.701 1.00 0.00 O ATOM 0 H TYR A 7 -0.179 5.761 -2.546 1.00 0.00 H new ATOM 0 HA TYR A 7 1.329 6.965 -4.775 1.00 0.00 H new ATOM 0 HB2 TYR A 7 3.071 7.537 -2.997 1.00 0.00 H new ATOM 0 HB3 TYR A 7 1.625 8.526 -2.977 1.00 0.00 H new ATOM 0 HD1 TYR A 7 1.589 5.069 -1.626 1.00 0.00 H new ATOM 0 HD2 TYR A 7 1.936 9.208 -0.664 1.00 0.00 H new ATOM 0 HE1 TYR A 7 1.260 4.544 0.748 1.00 0.00 H new ATOM 0 HE2 TYR A 7 1.612 8.680 1.712 1.00 0.00 H new ATOM 0 HH TYR A 7 0.273 6.201 2.888 1.00 0.00 H new ATOM 151 N TYR A 8 1.401 4.121 -3.655 1.00 0.00 N ATOM 152 CA TYR A 8 2.042 2.814 -3.640 1.00 0.00 C ATOM 153 C TYR A 8 1.335 1.833 -4.573 1.00 0.00 C ATOM 154 O TYR A 8 0.227 2.097 -5.039 1.00 0.00 O ATOM 155 CB TYR A 8 2.039 2.280 -2.214 1.00 0.00 C ATOM 156 CG TYR A 8 2.730 0.952 -2.067 1.00 0.00 C ATOM 157 CD1 TYR A 8 2.067 -0.223 -2.369 1.00 0.00 C ATOM 158 CD2 TYR A 8 4.040 0.874 -1.623 1.00 0.00 C ATOM 159 CE1 TYR A 8 2.684 -1.439 -2.233 1.00 0.00 C ATOM 160 CE2 TYR A 8 4.671 -0.347 -1.483 1.00 0.00 C ATOM 161 CZ TYR A 8 3.987 -1.503 -1.789 1.00 0.00 C ATOM 162 OH TYR A 8 4.607 -2.725 -1.652 1.00 0.00 O ATOM 0 H TYR A 8 0.387 4.096 -3.546 1.00 0.00 H new ATOM 0 HA TYR A 8 3.066 2.922 -3.997 1.00 0.00 H new ATOM 0 HB2 TYR A 8 2.524 3.007 -1.562 1.00 0.00 H new ATOM 0 HB3 TYR A 8 1.008 2.184 -1.873 1.00 0.00 H new ATOM 0 HD1 TYR A 8 1.046 -0.182 -2.718 1.00 0.00 H new ATOM 0 HD2 TYR A 8 4.576 1.781 -1.383 1.00 0.00 H new ATOM 0 HE1 TYR A 8 2.150 -2.346 -2.474 1.00 0.00 H new ATOM 0 HE2 TYR A 8 5.693 -0.395 -1.136 1.00 0.00 H new ATOM 0 HH TYR A 8 5.523 -2.593 -1.330 1.00 0.00 H new ATOM 172 N ARG A 9 1.985 0.700 -4.853 1.00 0.00 N ATOM 173 CA ARG A 9 1.409 -0.305 -5.743 1.00 0.00 C ATOM 174 C ARG A 9 1.324 -1.698 -5.112 1.00 0.00 C ATOM 175 O ARG A 9 2.338 -2.345 -4.851 1.00 0.00 O ATOM 176 CB ARG A 9 2.219 -0.378 -7.038 1.00 0.00 C ATOM 177 CG ARG A 9 3.711 -0.562 -6.810 1.00 0.00 C ATOM 178 CD ARG A 9 4.128 -2.014 -6.969 1.00 0.00 C ATOM 179 NE ARG A 9 5.057 -2.432 -5.921 1.00 0.00 N ATOM 180 CZ ARG A 9 5.876 -3.476 -6.025 1.00 0.00 C ATOM 181 NH1 ARG A 9 5.885 -4.214 -7.128 1.00 0.00 N ATOM 182 NH2 ARG A 9 6.691 -3.780 -5.025 1.00 0.00 N ATOM 0 H ARG A 9 2.903 0.459 -4.479 1.00 0.00 H new ATOM 0 HA ARG A 9 0.387 0.012 -5.948 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.847 -1.204 -7.644 1.00 0.00 H new ATOM 0 HB3 ARG A 9 2.057 0.535 -7.611 1.00 0.00 H new ATOM 0 HG2 ARG A 9 4.266 0.056 -7.516 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.972 -0.216 -5.810 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.243 -2.650 -6.945 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.594 -2.153 -7.944 1.00 0.00 H new ATOM 0 HE ARG A 9 5.079 -1.890 -5.057 1.00 0.00 H new ATOM 0 HH11 ARG A 9 5.262 -3.982 -7.902 1.00 0.00 H new ATOM 0 HH12 ARG A 9 6.515 -5.013 -7.202 1.00 0.00 H new ATOM 0 HH21 ARG A 9 6.690 -3.214 -4.176 1.00 0.00 H new ATOM 0 HH22 ARG A 9 7.319 -4.580 -5.104 1.00 0.00 H new ATOM 196 N GLY A 10 0.088 -2.164 -4.921 1.00 0.00 N ATOM 197 CA GLY A 10 -0.163 -3.493 -4.382 1.00 0.00 C ATOM 198 C GLY A 10 0.366 -3.731 -2.982 1.00 0.00 C ATOM 199 O GLY A 10 1.506 -4.164 -2.808 1.00 0.00 O ATOM 0 H GLY A 10 -0.756 -1.633 -5.135 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.238 -3.671 -4.382 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.282 -4.229 -5.051 1.00 0.00 H new ATOM 203 N ILE A 11 -0.475 -3.476 -1.986 1.00 0.00 N ATOM 204 CA ILE A 11 -0.096 -3.683 -0.591 1.00 0.00 C ATOM 205 C ILE A 11 -0.883 -4.831 0.031 1.00 0.00 C ATOM 206 O ILE A 11 -0.375 -5.550 0.892 1.00 0.00 O ATOM 207 CB ILE A 11 -0.329 -2.418 0.253 1.00 0.00 C ATOM 208 CG1 ILE A 11 0.227 -1.196 -0.467 1.00 0.00 C ATOM 209 CG2 ILE A 11 0.304 -2.570 1.627 1.00 0.00 C ATOM 210 CD1 ILE A 11 -0.609 0.051 -0.291 1.00 0.00 C ATOM 0 H ILE A 11 -1.424 -3.126 -2.117 1.00 0.00 H new ATOM 0 HA ILE A 11 0.967 -3.925 -0.593 1.00 0.00 H new ATOM 0 HB ILE A 11 -1.402 -2.280 0.388 1.00 0.00 H new ATOM 0 HG12 ILE A 11 1.236 -1.000 -0.103 1.00 0.00 H new ATOM 0 HG13 ILE A 11 0.309 -1.419 -1.531 1.00 0.00 H new ATOM 0 HG21 ILE A 11 0.129 -1.666 2.210 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -0.139 -3.424 2.139 1.00 0.00 H new ATOM 0 HG23 ILE A 11 1.377 -2.730 1.518 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -0.148 0.877 -0.833 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -1.611 -0.125 -0.681 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -0.671 0.301 0.768 1.00 0.00 H new ATOM 222 N TYR A 12 -2.129 -4.991 -0.401 1.00 0.00 N ATOM 223 CA TYR A 12 -2.990 -6.045 0.126 1.00 0.00 C ATOM 224 C TYR A 12 -3.260 -5.827 1.614 1.00 0.00 C ATOM 225 O TYR A 12 -3.665 -6.748 2.323 1.00 0.00 O ATOM 226 CB TYR A 12 -2.353 -7.418 -0.094 1.00 0.00 C ATOM 227 CG TYR A 12 -3.313 -8.573 0.096 1.00 0.00 C ATOM 228 CD1 TYR A 12 -4.617 -8.506 -0.382 1.00 0.00 C ATOM 229 CD2 TYR A 12 -2.915 -9.729 0.754 1.00 0.00 C ATOM 230 CE1 TYR A 12 -5.495 -9.558 -0.210 1.00 0.00 C ATOM 231 CE2 TYR A 12 -3.787 -10.787 0.929 1.00 0.00 C ATOM 232 CZ TYR A 12 -5.076 -10.696 0.446 1.00 0.00 C ATOM 233 OH TYR A 12 -5.947 -11.747 0.619 1.00 0.00 O ATOM 0 H TYR A 12 -2.565 -4.406 -1.113 1.00 0.00 H new ATOM 0 HA TYR A 12 -3.938 -6.007 -0.410 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -1.943 -7.461 -1.103 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -1.517 -7.535 0.595 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -4.949 -7.616 -0.896 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -1.907 -9.803 1.135 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -6.505 -9.490 -0.587 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -3.461 -11.680 1.441 1.00 0.00 H new ATOM 0 HH TYR A 12 -5.494 -12.471 1.099 1.00 0.00 H new ATOM 243 N TYR A 13 -3.039 -4.599 2.077 1.00 0.00 N ATOM 244 CA TYR A 13 -3.259 -4.251 3.475 1.00 0.00 C ATOM 245 C TYR A 13 -4.754 -4.137 3.765 1.00 0.00 C ATOM 246 O TYR A 13 -5.330 -4.983 4.449 1.00 0.00 O ATOM 247 CB TYR A 13 -2.538 -2.936 3.804 1.00 0.00 C ATOM 248 CG TYR A 13 -3.133 -2.167 4.965 1.00 0.00 C ATOM 249 CD1 TYR A 13 -3.491 -2.813 6.142 1.00 0.00 C ATOM 250 CD2 TYR A 13 -3.336 -0.796 4.881 1.00 0.00 C ATOM 251 CE1 TYR A 13 -4.035 -2.112 7.203 1.00 0.00 C ATOM 252 CE2 TYR A 13 -3.879 -0.088 5.936 1.00 0.00 C ATOM 253 CZ TYR A 13 -4.227 -0.750 7.095 1.00 0.00 C ATOM 254 OH TYR A 13 -4.768 -0.049 8.147 1.00 0.00 O ATOM 0 H TYR A 13 -2.706 -3.826 1.500 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.851 -5.040 4.107 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.494 -3.155 4.027 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.549 -2.299 2.919 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.342 -3.879 6.230 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.065 -0.274 3.975 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -4.308 -2.628 8.111 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.030 0.978 5.854 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.835 0.899 7.908 1.00 0.00 H new ATOM 264 N ARG A 14 -5.375 -3.090 3.234 1.00 0.00 N ATOM 265 CA ARG A 14 -6.802 -2.870 3.429 1.00 0.00 C ATOM 266 C ARG A 14 -7.593 -3.363 2.221 1.00 0.00 C ATOM 267 O ARG A 14 -8.678 -2.862 1.928 1.00 0.00 O ATOM 268 CB ARG A 14 -7.084 -1.384 3.672 1.00 0.00 C ATOM 269 CG ARG A 14 -7.571 -1.080 5.080 1.00 0.00 C ATOM 270 CD ARG A 14 -7.488 0.407 5.394 1.00 0.00 C ATOM 271 NE ARG A 14 -7.937 1.231 4.275 1.00 0.00 N ATOM 272 CZ ARG A 14 -9.206 1.325 3.886 1.00 0.00 C ATOM 273 NH1 ARG A 14 -10.156 0.651 4.524 1.00 0.00 N ATOM 274 NH2 ARG A 14 -9.529 2.096 2.857 1.00 0.00 N ATOM 0 H ARG A 14 -4.912 -2.381 2.665 1.00 0.00 H new ATOM 0 HA ARG A 14 -7.118 -3.436 4.305 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -6.175 -0.814 3.480 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -7.832 -1.043 2.956 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -8.601 -1.418 5.190 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -6.973 -1.638 5.801 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -8.096 0.626 6.272 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -6.460 0.667 5.645 1.00 0.00 H new ATOM 0 HE ARG A 14 -7.237 1.766 3.761 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -9.915 0.057 5.317 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -11.127 0.727 4.221 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -8.805 2.617 2.363 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -10.502 2.168 2.559 1.00 0.00 H new ATOM 288 N ARG A 15 -7.038 -4.351 1.524 1.00 0.00 N ATOM 289 CA ARG A 15 -7.685 -4.918 0.346 1.00 0.00 C ATOM 290 C ARG A 15 -8.486 -6.165 0.710 1.00 0.00 C ATOM 291 O ARG A 15 -9.417 -6.545 -0.001 1.00 0.00 O ATOM 292 CB ARG A 15 -6.635 -5.262 -0.714 1.00 0.00 C ATOM 293 CG ARG A 15 -7.215 -5.908 -1.964 1.00 0.00 C ATOM 294 CD ARG A 15 -7.372 -7.411 -1.794 1.00 0.00 C ATOM 295 NE ARG A 15 -8.713 -7.865 -2.157 1.00 0.00 N ATOM 296 CZ ARG A 15 -9.210 -7.795 -3.389 1.00 0.00 C ATOM 297 NH1 ARG A 15 -8.483 -7.291 -4.379 1.00 0.00 N ATOM 298 NH2 ARG A 15 -10.438 -8.231 -3.633 1.00 0.00 N ATOM 0 H ARG A 15 -6.140 -4.776 1.756 1.00 0.00 H new ATOM 0 HA ARG A 15 -8.373 -4.175 -0.057 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -6.107 -4.352 -0.998 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -5.898 -5.935 -0.277 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -8.184 -5.463 -2.188 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -6.566 -5.703 -2.815 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -6.635 -7.925 -2.412 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -7.165 -7.683 -0.759 1.00 0.00 H new ATOM 0 HE ARG A 15 -9.302 -8.258 -1.423 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -7.537 -6.955 -4.197 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -8.870 -7.240 -5.321 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -11.001 -8.620 -2.876 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -10.820 -8.178 -4.577 1.00 0.00 H new ATOM 312 N TYR A 16 -8.117 -6.801 1.820 1.00 0.00 N ATOM 313 CA TYR A 16 -8.799 -8.009 2.278 1.00 0.00 C ATOM 314 C TYR A 16 -10.317 -7.831 2.249 1.00 0.00 C ATOM 315 O TYR A 16 -11.056 -8.766 1.946 1.00 0.00 O ATOM 316 CB TYR A 16 -8.342 -8.371 3.693 1.00 0.00 C ATOM 317 CG TYR A 16 -9.057 -9.570 4.280 1.00 0.00 C ATOM 318 CD1 TYR A 16 -9.337 -10.686 3.501 1.00 0.00 C ATOM 319 CD2 TYR A 16 -9.451 -9.583 5.612 1.00 0.00 C ATOM 320 CE1 TYR A 16 -9.990 -11.781 4.033 1.00 0.00 C ATOM 321 CE2 TYR A 16 -10.104 -10.675 6.152 1.00 0.00 C ATOM 322 CZ TYR A 16 -10.371 -11.772 5.359 1.00 0.00 C ATOM 323 OH TYR A 16 -11.022 -12.859 5.893 1.00 0.00 O ATOM 0 H TYR A 16 -7.349 -6.499 2.419 1.00 0.00 H new ATOM 0 HA TYR A 16 -8.538 -8.820 1.598 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -7.270 -8.570 3.678 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -8.498 -7.512 4.346 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -9.039 -10.698 2.463 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -9.244 -8.726 6.236 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -10.201 -12.640 3.414 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -10.404 -10.670 7.190 1.00 0.00 H new ATOM 0 HH TYR A 16 -11.219 -12.691 6.838 1.00 0.00 H new