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 Set 1.1: A 3 TYR OH : rot -65:sc= 1.15 USER MOD Set 1.2: A 13 TYR OH : rot -32:sc= 1.13 USER MOD Set 2.1: A 1 LYS NZ :NH3+ -157:sc= 1.89 (180deg=0.453) USER MOD Set 2.2: A 7 TYR OH : rot 180:sc= 0.00785 USER MOD Single : A 1 LYS N :NH3+ -164:sc= -5.22! (180deg=-5.91!) 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 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -1.047 4.956 -0.151 1.00 0.00 N ATOM 2 CA LYS A 1 -1.707 3.644 -0.254 1.00 0.00 C ATOM 3 C LYS A 1 -2.742 3.666 -1.367 1.00 0.00 C ATOM 4 O LYS A 1 -3.214 4.731 -1.754 1.00 0.00 O ATOM 5 CB LYS A 1 -2.381 3.340 1.088 1.00 0.00 C ATOM 6 CG LYS A 1 -1.565 3.758 2.301 1.00 0.00 C ATOM 7 CD LYS A 1 -0.346 2.872 2.477 1.00 0.00 C ATOM 8 CE LYS A 1 0.750 3.574 3.261 1.00 0.00 C ATOM 9 NZ LYS A 1 2.086 2.984 2.982 1.00 0.00 N ATOM 0 H1 LYS A 1 -0.175 4.863 0.407 1.00 0.00 H new ATOM 0 H2 LYS A 1 -0.813 5.303 -1.103 1.00 0.00 H new ATOM 0 H3 LYS A 1 -1.686 5.631 0.316 1.00 0.00 H new ATOM 0 HA LYS A 1 -0.973 2.872 -0.487 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -3.346 3.846 1.121 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -2.580 2.270 1.148 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -1.250 4.796 2.190 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -2.186 3.707 3.195 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -0.633 1.956 2.993 1.00 0.00 H new ATOM 0 HD3 LYS A 1 0.036 2.580 1.499 1.00 0.00 H new ATOM 0 HE2 LYS A 1 0.759 4.634 3.006 1.00 0.00 H new ATOM 0 HE3 LYS A 1 0.537 3.505 4.328 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 2.728 3.190 3.774 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 1.994 1.954 2.869 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 2.471 3.395 2.108 1.00 0.00 H new ATOM 25 N TRP A 2 -3.100 2.485 -1.861 1.00 0.00 N ATOM 26 CA TRP A 2 -4.102 2.333 -2.924 1.00 0.00 C ATOM 27 C TRP A 2 -5.064 3.524 -2.983 1.00 0.00 C ATOM 28 O TRP A 2 -5.436 3.990 -4.061 1.00 0.00 O ATOM 29 CB TRP A 2 -4.902 1.056 -2.661 1.00 0.00 C ATOM 30 CG TRP A 2 -5.271 0.909 -1.214 1.00 0.00 C ATOM 31 CD1 TRP A 2 -4.434 0.580 -0.186 1.00 0.00 C ATOM 32 CD2 TRP A 2 -6.564 1.102 -0.633 1.00 0.00 C ATOM 33 NE1 TRP A 2 -5.118 0.583 1.001 1.00 0.00 N ATOM 34 CE2 TRP A 2 -6.433 0.887 0.754 1.00 0.00 C ATOM 35 CE3 TRP A 2 -7.818 1.439 -1.148 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -7.512 1.000 1.628 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -8.887 1.548 -0.280 1.00 0.00 C ATOM 38 CH2 TRP A 2 -8.729 1.328 1.094 1.00 0.00 C ATOM 0 H TRP A 2 -2.706 1.601 -1.538 1.00 0.00 H new ATOM 0 HA TRP A 2 -3.580 2.282 -3.879 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -5.808 1.065 -3.267 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -4.317 0.191 -2.975 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -3.384 0.351 -0.293 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -4.716 0.391 1.918 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -7.949 1.611 -2.206 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -7.393 0.835 2.689 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -9.861 1.807 -0.668 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -9.585 1.419 1.746 1.00 0.00 H new ATOM 49 N TYR A 3 -5.478 3.988 -1.808 1.00 0.00 N ATOM 50 CA TYR A 3 -6.418 5.101 -1.691 1.00 0.00 C ATOM 51 C TYR A 3 -5.759 6.448 -1.307 1.00 0.00 C ATOM 52 O TYR A 3 -4.817 6.894 -1.960 1.00 0.00 O ATOM 53 CB TYR A 3 -7.556 4.739 -0.716 1.00 0.00 C ATOM 54 CG TYR A 3 -7.137 4.247 0.669 1.00 0.00 C ATOM 55 CD1 TYR A 3 -5.839 3.823 0.958 1.00 0.00 C ATOM 56 CD2 TYR A 3 -8.079 4.171 1.687 1.00 0.00 C ATOM 57 CE1 TYR A 3 -5.500 3.347 2.208 1.00 0.00 C ATOM 58 CE2 TYR A 3 -7.747 3.690 2.940 1.00 0.00 C ATOM 59 CZ TYR A 3 -6.459 3.277 3.194 1.00 0.00 C ATOM 60 OH TYR A 3 -6.127 2.799 4.442 1.00 0.00 O ATOM 0 H TYR A 3 -5.174 3.606 -0.913 1.00 0.00 H new ATOM 0 HA TYR A 3 -6.830 5.258 -2.688 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -8.189 5.617 -0.589 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -8.171 3.968 -1.180 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -5.084 3.868 0.187 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -9.092 4.494 1.496 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -4.488 3.031 2.412 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -8.496 3.639 3.717 1.00 0.00 H new ATOM 0 HH TYR A 3 -5.879 1.853 4.375 1.00 0.00 H new ATOM 70 N PHE A 4 -6.326 7.111 -0.288 1.00 0.00 N ATOM 71 CA PHE A 4 -5.900 8.437 0.180 1.00 0.00 C ATOM 72 C PHE A 4 -4.471 8.871 -0.196 1.00 0.00 C ATOM 73 O PHE A 4 -4.280 10.022 -0.590 1.00 0.00 O ATOM 74 CB PHE A 4 -6.162 8.594 1.689 1.00 0.00 C ATOM 75 CG PHE A 4 -5.341 7.729 2.611 1.00 0.00 C ATOM 76 CD1 PHE A 4 -4.862 6.491 2.214 1.00 0.00 C ATOM 77 CD2 PHE A 4 -5.074 8.162 3.900 1.00 0.00 C ATOM 78 CE1 PHE A 4 -4.125 5.707 3.088 1.00 0.00 C ATOM 79 CE2 PHE A 4 -4.344 7.383 4.776 1.00 0.00 C ATOM 80 CZ PHE A 4 -3.868 6.155 4.368 1.00 0.00 C ATOM 0 H PHE A 4 -7.109 6.732 0.244 1.00 0.00 H new ATOM 0 HA PHE A 4 -6.527 9.132 -0.379 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -5.991 9.636 1.958 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -7.216 8.386 1.875 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -5.065 6.134 1.215 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -5.443 9.124 4.225 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -3.752 4.746 2.767 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -4.147 7.735 5.778 1.00 0.00 H new ATOM 0 HZ PHE A 4 -3.295 5.544 5.049 1.00 0.00 H new ATOM 90 N ARG A 5 -3.466 8.003 -0.086 1.00 0.00 N ATOM 91 CA ARG A 5 -2.095 8.416 -0.441 1.00 0.00 C ATOM 92 C ARG A 5 -1.769 8.030 -1.865 1.00 0.00 C ATOM 93 O ARG A 5 -1.113 8.782 -2.586 1.00 0.00 O ATOM 94 CB ARG A 5 -1.050 7.857 0.528 1.00 0.00 C ATOM 95 CG ARG A 5 -1.618 7.418 1.868 1.00 0.00 C ATOM 96 CD ARG A 5 -1.840 8.608 2.794 1.00 0.00 C ATOM 97 NE ARG A 5 -2.357 9.787 2.091 1.00 0.00 N ATOM 98 CZ ARG A 5 -2.248 11.032 2.554 1.00 0.00 C ATOM 99 NH1 ARG A 5 -1.647 11.268 3.714 1.00 0.00 N ATOM 100 NH2 ARG A 5 -2.744 12.044 1.855 1.00 0.00 N ATOM 0 H ARG A 5 -3.561 7.039 0.234 1.00 0.00 H new ATOM 0 HA ARG A 5 -2.058 9.502 -0.358 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -0.554 7.007 0.060 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -0.287 8.616 0.700 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -2.562 6.896 1.711 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -0.936 6.710 2.340 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -2.539 8.325 3.581 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -0.899 8.864 3.280 1.00 0.00 H new ATOM 0 HE ARG A 5 -2.827 9.646 1.197 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -1.265 10.494 4.257 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -1.567 12.223 4.062 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -3.208 11.869 0.964 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -2.661 12.997 2.209 1.00 0.00 H new ATOM 114 N VAL A 6 -2.262 6.872 -2.282 1.00 0.00 N ATOM 115 CA VAL A 6 -2.063 6.396 -3.646 1.00 0.00 C ATOM 116 C VAL A 6 -0.634 6.677 -4.141 1.00 0.00 C ATOM 117 O VAL A 6 -0.387 6.849 -5.334 1.00 0.00 O ATOM 118 CB VAL A 6 -3.124 7.042 -4.577 1.00 0.00 C ATOM 119 CG1 VAL A 6 -3.381 8.495 -4.182 1.00 0.00 C ATOM 120 CG2 VAL A 6 -2.737 6.931 -6.047 1.00 0.00 C ATOM 0 H VAL A 6 -2.805 6.241 -1.693 1.00 0.00 H new ATOM 0 HA VAL A 6 -2.191 5.314 -3.662 1.00 0.00 H new ATOM 0 HB VAL A 6 -4.052 6.484 -4.449 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -4.128 8.927 -4.848 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -3.745 8.534 -3.155 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -2.454 9.063 -4.260 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -3.507 7.396 -6.662 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.786 7.438 -6.212 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -2.640 5.880 -6.319 1.00 0.00 H new ATOM 130 N TYR A 7 0.312 6.700 -3.208 1.00 0.00 N ATOM 131 CA TYR A 7 1.710 6.936 -3.543 1.00 0.00 C ATOM 132 C TYR A 7 2.344 5.669 -4.114 1.00 0.00 C ATOM 133 O TYR A 7 3.379 5.724 -4.779 1.00 0.00 O ATOM 134 CB TYR A 7 2.484 7.388 -2.299 1.00 0.00 C ATOM 135 CG TYR A 7 2.853 6.246 -1.378 1.00 0.00 C ATOM 136 CD1 TYR A 7 1.898 5.653 -0.566 1.00 0.00 C ATOM 137 CD2 TYR A 7 4.150 5.750 -1.340 1.00 0.00 C ATOM 138 CE1 TYR A 7 2.224 4.593 0.264 1.00 0.00 C ATOM 139 CE2 TYR A 7 4.484 4.691 -0.516 1.00 0.00 C ATOM 140 CZ TYR A 7 3.518 4.116 0.282 1.00 0.00 C ATOM 141 OH TYR A 7 3.847 3.062 1.102 1.00 0.00 O ATOM 0 H TYR A 7 0.135 6.558 -2.214 1.00 0.00 H new ATOM 0 HA TYR A 7 1.755 7.722 -4.296 1.00 0.00 H new ATOM 0 HB2 TYR A 7 3.393 7.902 -2.612 1.00 0.00 H new ATOM 0 HB3 TYR A 7 1.883 8.111 -1.748 1.00 0.00 H new ATOM 0 HD1 TYR A 7 0.884 6.024 -0.581 1.00 0.00 H new ATOM 0 HD2 TYR A 7 4.909 6.198 -1.964 1.00 0.00 H new ATOM 0 HE1 TYR A 7 1.470 4.143 0.893 1.00 0.00 H new ATOM 0 HE2 TYR A 7 5.497 4.316 -0.498 1.00 0.00 H new ATOM 0 HH TYR A 7 4.797 2.848 0.994 1.00 0.00 H new ATOM 151 N TYR A 8 1.721 4.526 -3.835 1.00 0.00 N ATOM 152 CA TYR A 8 2.225 3.244 -4.305 1.00 0.00 C ATOM 153 C TYR A 8 1.105 2.394 -4.903 1.00 0.00 C ATOM 154 O TYR A 8 1.066 2.181 -6.111 1.00 0.00 O ATOM 155 CB TYR A 8 2.888 2.490 -3.148 1.00 0.00 C ATOM 156 CG TYR A 8 3.067 1.014 -3.422 1.00 0.00 C ATOM 157 CD1 TYR A 8 4.189 0.546 -4.091 1.00 0.00 C ATOM 158 CD2 TYR A 8 2.098 0.094 -3.041 1.00 0.00 C ATOM 159 CE1 TYR A 8 4.345 -0.799 -4.367 1.00 0.00 C ATOM 160 CE2 TYR A 8 2.247 -1.244 -3.317 1.00 0.00 C ATOM 161 CZ TYR A 8 3.371 -1.691 -3.977 1.00 0.00 C ATOM 162 OH TYR A 8 3.517 -3.030 -4.252 1.00 0.00 O ATOM 0 H TYR A 8 0.865 4.465 -3.284 1.00 0.00 H new ATOM 0 HA TYR A 8 2.961 3.435 -5.086 1.00 0.00 H new ATOM 0 HB2 TYR A 8 3.862 2.935 -2.944 1.00 0.00 H new ATOM 0 HB3 TYR A 8 2.285 2.615 -2.249 1.00 0.00 H new ATOM 0 HD1 TYR A 8 4.953 1.244 -4.401 1.00 0.00 H new ATOM 0 HD2 TYR A 8 1.215 0.435 -2.521 1.00 0.00 H new ATOM 0 HE1 TYR A 8 5.226 -1.149 -4.885 1.00 0.00 H new ATOM 0 HE2 TYR A 8 1.483 -1.945 -3.016 1.00 0.00 H new ATOM 0 HH TYR A 8 2.742 -3.521 -3.908 1.00 0.00 H new ATOM 172 N ARG A 9 0.210 1.913 -4.034 1.00 0.00 N ATOM 173 CA ARG A 9 -0.933 1.072 -4.420 1.00 0.00 C ATOM 174 C ARG A 9 -0.598 -0.415 -4.338 1.00 0.00 C ATOM 175 O ARG A 9 0.349 -0.887 -4.962 1.00 0.00 O ATOM 176 CB ARG A 9 -1.448 1.425 -5.822 1.00 0.00 C ATOM 177 CG ARG A 9 -0.803 0.619 -6.943 1.00 0.00 C ATOM 178 CD ARG A 9 -0.499 1.495 -8.143 1.00 0.00 C ATOM 179 NE ARG A 9 -1.598 1.510 -9.105 1.00 0.00 N ATOM 180 CZ ARG A 9 -1.578 2.205 -10.240 1.00 0.00 C ATOM 181 NH1 ARG A 9 -0.518 2.936 -10.560 1.00 0.00 N ATOM 182 NH2 ARG A 9 -2.620 2.166 -11.059 1.00 0.00 N ATOM 0 H ARG A 9 0.257 2.097 -3.032 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.727 1.279 -3.703 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -2.526 1.269 -5.851 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.274 2.485 -6.005 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.117 0.160 -6.582 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -1.468 -0.192 -7.240 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -0.298 2.512 -7.807 1.00 0.00 H new ATOM 0 HD3 ARG A 9 0.406 1.136 -8.633 1.00 0.00 H new ATOM 0 HE ARG A 9 -2.428 0.956 -8.895 1.00 0.00 H new ATOM 0 HH11 ARG A 9 0.287 2.967 -9.935 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -0.508 3.466 -11.431 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -3.436 1.604 -10.819 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -2.605 2.698 -11.929 1.00 0.00 H new ATOM 196 N GLY A 10 -1.398 -1.149 -3.573 1.00 0.00 N ATOM 197 CA GLY A 10 -1.180 -2.573 -3.430 1.00 0.00 C ATOM 198 C GLY A 10 -0.349 -2.922 -2.214 1.00 0.00 C ATOM 199 O GLY A 10 -0.162 -4.100 -1.916 1.00 0.00 O ATOM 0 H GLY A 10 -2.193 -0.782 -3.050 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -2.144 -3.078 -3.363 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.684 -2.951 -4.324 1.00 0.00 H new ATOM 203 N ILE A 11 0.159 -1.885 -1.526 1.00 0.00 N ATOM 204 CA ILE A 11 0.997 -2.031 -0.326 1.00 0.00 C ATOM 205 C ILE A 11 1.228 -3.486 0.069 1.00 0.00 C ATOM 206 O ILE A 11 2.365 -3.951 0.144 1.00 0.00 O ATOM 207 CB ILE A 11 0.347 -1.338 0.885 1.00 0.00 C ATOM 208 CG1 ILE A 11 0.155 0.161 0.657 1.00 0.00 C ATOM 209 CG2 ILE A 11 1.170 -1.570 2.146 1.00 0.00 C ATOM 210 CD1 ILE A 11 -1.004 0.506 -0.243 1.00 0.00 C ATOM 0 H ILE A 11 -0.003 -0.913 -1.791 1.00 0.00 H new ATOM 0 HA ILE A 11 1.951 -1.572 -0.587 1.00 0.00 H new ATOM 0 HB ILE A 11 -0.639 -1.784 1.013 1.00 0.00 H new ATOM 0 HG12 ILE A 11 0.009 0.648 1.621 1.00 0.00 H new ATOM 0 HG13 ILE A 11 1.069 0.572 0.227 1.00 0.00 H new ATOM 0 HG21 ILE A 11 0.692 -1.071 2.989 1.00 0.00 H new ATOM 0 HG22 ILE A 11 1.235 -2.639 2.346 1.00 0.00 H new ATOM 0 HG23 ILE A 11 2.172 -1.165 2.006 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -1.070 1.588 -0.352 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -0.853 0.051 -1.222 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -1.929 0.128 0.194 1.00 0.00 H new ATOM 222 N TYR A 12 0.117 -4.174 0.344 1.00 0.00 N ATOM 223 CA TYR A 12 0.100 -5.565 0.769 1.00 0.00 C ATOM 224 C TYR A 12 -0.337 -5.669 2.226 1.00 0.00 C ATOM 225 O TYR A 12 -0.441 -6.769 2.772 1.00 0.00 O ATOM 226 CB TYR A 12 1.456 -6.227 0.574 1.00 0.00 C ATOM 227 CG TYR A 12 1.427 -7.734 0.724 1.00 0.00 C ATOM 228 CD1 TYR A 12 0.311 -8.471 0.343 1.00 0.00 C ATOM 229 CD2 TYR A 12 2.517 -8.418 1.249 1.00 0.00 C ATOM 230 CE1 TYR A 12 0.282 -9.844 0.479 1.00 0.00 C ATOM 231 CE2 TYR A 12 2.494 -9.795 1.389 1.00 0.00 C ATOM 232 CZ TYR A 12 1.376 -10.503 1.003 1.00 0.00 C ATOM 233 OH TYR A 12 1.349 -11.871 1.142 1.00 0.00 O ATOM 0 H TYR A 12 -0.815 -3.764 0.274 1.00 0.00 H new ATOM 0 HA TYR A 12 -0.620 -6.094 0.144 1.00 0.00 H new ATOM 0 HB2 TYR A 12 1.833 -5.977 -0.418 1.00 0.00 H new ATOM 0 HB3 TYR A 12 2.160 -5.813 1.296 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -0.548 -7.960 -0.066 1.00 0.00 H new ATOM 0 HD2 TYR A 12 3.395 -7.867 1.552 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -0.593 -10.401 0.177 1.00 0.00 H new ATOM 0 HE2 TYR A 12 3.349 -10.313 1.799 1.00 0.00 H new ATOM 0 HH TYR A 12 2.197 -12.178 1.525 1.00 0.00 H new ATOM 243 N TYR A 13 -0.610 -4.522 2.856 1.00 0.00 N ATOM 244 CA TYR A 13 -1.053 -4.515 4.241 1.00 0.00 C ATOM 245 C TYR A 13 -2.536 -4.856 4.314 1.00 0.00 C ATOM 246 O TYR A 13 -2.955 -5.683 5.125 1.00 0.00 O ATOM 247 CB TYR A 13 -0.751 -3.169 4.916 1.00 0.00 C ATOM 248 CG TYR A 13 -1.797 -2.097 4.696 1.00 0.00 C ATOM 249 CD1 TYR A 13 -1.911 -1.455 3.474 1.00 0.00 C ATOM 250 CD2 TYR A 13 -2.663 -1.724 5.716 1.00 0.00 C ATOM 251 CE1 TYR A 13 -2.856 -0.472 3.268 1.00 0.00 C ATOM 252 CE2 TYR A 13 -3.612 -0.738 5.520 1.00 0.00 C ATOM 253 CZ TYR A 13 -3.705 -0.116 4.293 1.00 0.00 C ATOM 254 OH TYR A 13 -4.647 0.865 4.091 1.00 0.00 O ATOM 0 H TYR A 13 -0.531 -3.599 2.429 1.00 0.00 H new ATOM 0 HA TYR A 13 -0.498 -5.277 4.788 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.640 -3.333 5.988 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.207 -2.802 4.549 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.247 -1.729 2.667 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.594 -2.212 6.677 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -2.930 0.016 2.308 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.277 -0.457 6.323 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.301 1.524 3.454 1.00 0.00 H new ATOM 264 N ARG A 14 -3.324 -4.238 3.435 1.00 0.00 N ATOM 265 CA ARG A 14 -4.755 -4.504 3.375 1.00 0.00 C ATOM 266 C ARG A 14 -5.046 -5.539 2.288 1.00 0.00 C ATOM 267 O ARG A 14 -6.131 -6.116 2.234 1.00 0.00 O ATOM 268 CB ARG A 14 -5.530 -3.215 3.098 1.00 0.00 C ATOM 269 CG ARG A 14 -6.044 -2.535 4.355 1.00 0.00 C ATOM 270 CD ARG A 14 -7.237 -3.271 4.939 1.00 0.00 C ATOM 271 NE ARG A 14 -7.216 -3.274 6.402 1.00 0.00 N ATOM 272 CZ ARG A 14 -6.833 -4.314 7.143 1.00 0.00 C ATOM 273 NH1 ARG A 14 -6.449 -5.448 6.570 1.00 0.00 N ATOM 274 NH2 ARG A 14 -6.835 -4.217 8.466 1.00 0.00 N ATOM 0 H ARG A 14 -2.993 -3.551 2.757 1.00 0.00 H new ATOM 0 HA ARG A 14 -5.078 -4.899 4.338 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -4.885 -2.522 2.557 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -6.374 -3.441 2.446 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -5.246 -2.488 5.096 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -6.326 -1.508 4.124 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -8.158 -2.803 4.591 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -7.243 -4.298 4.574 1.00 0.00 H new ATOM 0 HE ARG A 14 -7.513 -2.427 6.886 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -6.445 -5.530 5.553 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -6.158 -6.238 7.146 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -7.129 -3.349 8.913 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -6.543 -5.011 9.036 1.00 0.00 H new ATOM 288 N ARG A 15 -4.055 -5.765 1.428 1.00 0.00 N ATOM 289 CA ARG A 15 -4.170 -6.725 0.341 1.00 0.00 C ATOM 290 C ARG A 15 -3.908 -8.138 0.844 1.00 0.00 C ATOM 291 O ARG A 15 -2.775 -8.619 0.798 1.00 0.00 O ATOM 292 CB ARG A 15 -3.159 -6.383 -0.750 1.00 0.00 C ATOM 293 CG ARG A 15 -3.419 -7.073 -2.076 1.00 0.00 C ATOM 294 CD ARG A 15 -4.724 -6.612 -2.705 1.00 0.00 C ATOM 295 NE ARG A 15 -4.499 -5.734 -3.849 1.00 0.00 N ATOM 296 CZ ARG A 15 -3.898 -6.117 -4.973 1.00 0.00 C ATOM 297 NH1 ARG A 15 -3.463 -7.365 -5.109 1.00 0.00 N ATOM 298 NH2 ARG A 15 -3.731 -5.253 -5.963 1.00 0.00 N ATOM 0 H ARG A 15 -3.154 -5.288 1.468 1.00 0.00 H new ATOM 0 HA ARG A 15 -5.182 -6.676 -0.061 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -3.162 -5.304 -0.908 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -2.161 -6.652 -0.403 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -2.594 -6.870 -2.759 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -3.449 -8.152 -1.925 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -5.300 -7.481 -3.023 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -5.321 -6.089 -1.958 1.00 0.00 H new ATOM 0 HE ARG A 15 -4.822 -4.769 -3.783 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -3.589 -8.035 -4.350 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -3.003 -7.654 -5.972 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -4.063 -4.294 -5.864 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -3.270 -5.547 -6.824 1.00 0.00 H new ATOM 312 N TYR A 16 -4.949 -8.800 1.326 1.00 0.00 N ATOM 313 CA TYR A 16 -4.805 -10.156 1.835 1.00 0.00 C ATOM 314 C TYR A 16 -5.277 -11.180 0.807 1.00 0.00 C ATOM 315 O TYR A 16 -6.234 -10.939 0.070 1.00 0.00 O ATOM 316 CB TYR A 16 -5.589 -10.321 3.139 1.00 0.00 C ATOM 317 CG TYR A 16 -5.302 -11.620 3.860 1.00 0.00 C ATOM 318 CD1 TYR A 16 -4.003 -11.970 4.209 1.00 0.00 C ATOM 319 CD2 TYR A 16 -6.328 -12.496 4.189 1.00 0.00 C ATOM 320 CE1 TYR A 16 -3.736 -13.156 4.866 1.00 0.00 C ATOM 321 CE2 TYR A 16 -6.070 -13.684 4.847 1.00 0.00 C ATOM 322 CZ TYR A 16 -4.773 -14.009 5.182 1.00 0.00 C ATOM 323 OH TYR A 16 -4.510 -15.192 5.836 1.00 0.00 O ATOM 0 H TYR A 16 -5.896 -8.424 1.376 1.00 0.00 H new ATOM 0 HA TYR A 16 -3.747 -10.331 2.032 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -5.354 -9.488 3.802 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -6.656 -10.264 2.921 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -3.189 -11.304 3.963 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -7.345 -12.245 3.926 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -2.721 -13.414 5.131 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -6.880 -14.353 5.097 1.00 0.00 H new ATOM 0 HH TYR A 16 -5.349 -15.677 5.985 1.00 0.00 H new