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+ -123:sc= -0.326 (180deg=-1.04) USER MOD Single : A 3 TYR OH : rot -179:sc= -0.973 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 USER MOD Single : A 13 TYR OH : rot 103:sc= -2.11! USER MOD Single : A 16 TYR OH : rot 30:sc= -1.18 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -3.484 -8.116 7.836 1.00 0.00 N ATOM 2 CA LYS A 1 -2.937 -8.397 6.482 1.00 0.00 C ATOM 3 C LYS A 1 -2.638 -7.103 5.730 1.00 0.00 C ATOM 4 O LYS A 1 -2.656 -6.019 6.313 1.00 0.00 O ATOM 5 CB LYS A 1 -3.953 -9.242 5.709 1.00 0.00 C ATOM 6 CG LYS A 1 -3.575 -10.713 5.621 1.00 0.00 C ATOM 7 CD LYS A 1 -2.189 -10.899 5.019 1.00 0.00 C ATOM 8 CE LYS A 1 -1.155 -11.231 6.086 1.00 0.00 C ATOM 9 NZ LYS A 1 0.022 -10.320 6.018 1.00 0.00 N ATOM 0 H1 LYS A 1 -3.678 -9.013 8.325 1.00 0.00 H new ATOM 0 H2 LYS A 1 -2.791 -7.566 8.383 1.00 0.00 H new ATOM 0 H3 LYS A 1 -4.366 -7.572 7.748 1.00 0.00 H new ATOM 0 HA LYS A 1 -1.998 -8.942 6.580 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -4.928 -9.153 6.189 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -4.056 -8.840 4.701 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -3.603 -11.157 6.616 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -4.310 -11.243 5.015 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -2.218 -11.698 4.278 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -1.894 -9.989 4.496 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -1.614 -11.159 7.072 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -0.824 -12.262 5.963 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 0.889 -10.881 5.895 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -0.088 -9.671 5.213 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 0.088 -9.771 6.899 1.00 0.00 H new ATOM 25 N TRP A 2 -2.358 -7.220 4.436 1.00 0.00 N ATOM 26 CA TRP A 2 -2.052 -6.077 3.612 1.00 0.00 C ATOM 27 C TRP A 2 -3.274 -5.167 3.446 1.00 0.00 C ATOM 28 O TRP A 2 -4.100 -5.049 4.352 1.00 0.00 O ATOM 29 CB TRP A 2 -1.572 -6.594 2.267 1.00 0.00 C ATOM 30 CG TRP A 2 -2.676 -7.127 1.428 1.00 0.00 C ATOM 31 CD1 TRP A 2 -3.786 -7.789 1.843 1.00 0.00 C ATOM 32 CD2 TRP A 2 -2.765 -7.024 0.023 1.00 0.00 C ATOM 33 NE1 TRP A 2 -4.566 -8.104 0.763 1.00 0.00 N ATOM 34 CE2 TRP A 2 -3.956 -7.643 -0.375 1.00 0.00 C ATOM 35 CE3 TRP A 2 -1.939 -6.463 -0.926 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -4.344 -7.712 -1.711 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -2.310 -6.523 -2.254 1.00 0.00 C ATOM 38 CH2 TRP A 2 -3.508 -7.144 -2.638 1.00 0.00 C ATOM 0 H TRP A 2 -2.339 -8.111 3.939 1.00 0.00 H new ATOM 0 HA TRP A 2 -1.277 -5.474 4.084 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -1.071 -5.788 1.731 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -0.832 -7.378 2.427 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -4.019 -8.031 2.870 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -5.456 -8.601 0.799 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -1.016 -5.984 -0.635 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -5.265 -8.193 -2.005 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -1.670 -6.087 -3.007 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -3.777 -7.175 -3.683 1.00 0.00 H new ATOM 49 N TYR A 3 -3.381 -4.523 2.282 1.00 0.00 N ATOM 50 CA TYR A 3 -4.490 -3.628 1.994 1.00 0.00 C ATOM 51 C TYR A 3 -4.966 -3.810 0.552 1.00 0.00 C ATOM 52 O TYR A 3 -5.873 -4.597 0.288 1.00 0.00 O ATOM 53 CB TYR A 3 -4.099 -2.162 2.281 1.00 0.00 C ATOM 54 CG TYR A 3 -2.692 -1.779 1.851 1.00 0.00 C ATOM 55 CD1 TYR A 3 -1.581 -2.497 2.278 1.00 0.00 C ATOM 56 CD2 TYR A 3 -2.482 -0.692 1.008 1.00 0.00 C ATOM 57 CE1 TYR A 3 -0.308 -2.147 1.878 1.00 0.00 C ATOM 58 CE2 TYR A 3 -1.209 -0.336 0.606 1.00 0.00 C ATOM 59 CZ TYR A 3 -0.125 -1.066 1.043 1.00 0.00 C ATOM 60 OH TYR A 3 1.143 -0.718 0.642 1.00 0.00 O ATOM 0 H TYR A 3 -2.705 -4.609 1.523 1.00 0.00 H new ATOM 0 HA TYR A 3 -5.321 -3.881 2.653 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -4.809 -1.506 1.776 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -4.199 -1.977 3.351 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -1.717 -3.344 2.934 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -3.328 -0.117 0.662 1.00 0.00 H new ATOM 0 HE1 TYR A 3 0.543 -2.719 2.218 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -1.064 0.511 -0.048 1.00 0.00 H new ATOM 0 HH TYR A 3 1.098 0.075 0.068 1.00 0.00 H new ATOM 70 N PHE A 4 -4.346 -3.081 -0.367 1.00 0.00 N ATOM 71 CA PHE A 4 -4.687 -3.141 -1.787 1.00 0.00 C ATOM 72 C PHE A 4 -4.030 -1.981 -2.527 1.00 0.00 C ATOM 73 O PHE A 4 -3.386 -2.168 -3.560 1.00 0.00 O ATOM 74 CB PHE A 4 -6.206 -3.104 -2.004 1.00 0.00 C ATOM 75 CG PHE A 4 -6.895 -1.861 -1.494 1.00 0.00 C ATOM 76 CD1 PHE A 4 -6.741 -1.434 -0.180 1.00 0.00 C ATOM 77 CD2 PHE A 4 -7.727 -1.135 -2.330 1.00 0.00 C ATOM 78 CE1 PHE A 4 -7.398 -0.315 0.281 1.00 0.00 C ATOM 79 CE2 PHE A 4 -8.384 -0.009 -1.874 1.00 0.00 C ATOM 80 CZ PHE A 4 -8.219 0.402 -0.565 1.00 0.00 C ATOM 0 H PHE A 4 -3.591 -2.430 -0.151 1.00 0.00 H new ATOM 0 HA PHE A 4 -4.315 -4.086 -2.182 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -6.408 -3.201 -3.071 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -6.649 -3.972 -1.516 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -6.098 -1.987 0.488 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -7.864 -1.454 -3.353 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -7.271 0.002 1.306 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -9.026 0.549 -2.539 1.00 0.00 H new ATOM 0 HZ PHE A 4 -8.731 1.282 -0.205 1.00 0.00 H new ATOM 90 N ARG A 5 -4.189 -0.790 -1.969 1.00 0.00 N ATOM 91 CA ARG A 5 -3.612 0.422 -2.530 1.00 0.00 C ATOM 92 C ARG A 5 -3.550 1.493 -1.468 1.00 0.00 C ATOM 93 O ARG A 5 -2.474 1.934 -1.065 1.00 0.00 O ATOM 94 CB ARG A 5 -4.437 0.948 -3.705 1.00 0.00 C ATOM 95 CG ARG A 5 -4.813 -0.114 -4.726 1.00 0.00 C ATOM 96 CD ARG A 5 -5.460 0.500 -5.957 1.00 0.00 C ATOM 97 NE ARG A 5 -6.758 -0.102 -6.252 1.00 0.00 N ATOM 98 CZ ARG A 5 -7.465 0.159 -7.350 1.00 0.00 C ATOM 99 NH1 ARG A 5 -7.002 1.008 -8.259 1.00 0.00 N ATOM 100 NH2 ARG A 5 -8.637 -0.430 -7.538 1.00 0.00 N ATOM 0 H ARG A 5 -4.723 -0.637 -1.113 1.00 0.00 H new ATOM 0 HA ARG A 5 -2.612 0.176 -2.888 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -5.349 1.404 -3.319 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -3.874 1.735 -4.206 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -3.922 -0.669 -5.020 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -5.498 -0.830 -4.272 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -5.584 1.572 -5.804 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -4.799 0.374 -6.815 1.00 0.00 H new ATOM 0 HE ARG A 5 -7.146 -0.761 -5.577 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -6.101 1.464 -8.118 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -7.548 1.204 -9.098 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -8.997 -1.083 -6.842 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -9.179 -0.231 -8.379 1.00 0.00 H new ATOM 114 N VAL A 6 -4.729 1.907 -1.030 1.00 0.00 N ATOM 115 CA VAL A 6 -4.865 2.940 -0.018 1.00 0.00 C ATOM 116 C VAL A 6 -4.042 4.157 -0.393 1.00 0.00 C ATOM 117 O VAL A 6 -4.566 5.090 -0.992 1.00 0.00 O ATOM 118 CB VAL A 6 -4.484 2.414 1.391 1.00 0.00 C ATOM 119 CG1 VAL A 6 -4.225 3.554 2.367 1.00 0.00 C ATOM 120 CG2 VAL A 6 -5.577 1.506 1.929 1.00 0.00 C ATOM 0 H VAL A 6 -5.617 1.536 -1.367 1.00 0.00 H new ATOM 0 HA VAL A 6 -5.914 3.234 0.025 1.00 0.00 H new ATOM 0 HB VAL A 6 -3.560 1.844 1.290 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -3.961 3.145 3.342 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -3.405 4.170 1.998 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -5.123 4.164 2.460 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -5.296 1.145 2.918 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -6.511 2.063 1.998 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -5.709 0.658 1.257 1.00 0.00 H new ATOM 130 N TYR A 7 -2.760 4.121 -0.070 1.00 0.00 N ATOM 131 CA TYR A 7 -1.839 5.210 -0.396 1.00 0.00 C ATOM 132 C TYR A 7 -2.433 6.580 -0.039 1.00 0.00 C ATOM 133 O TYR A 7 -1.912 7.288 0.817 1.00 0.00 O ATOM 134 CB TYR A 7 -1.454 5.099 -1.877 1.00 0.00 C ATOM 135 CG TYR A 7 -1.676 6.339 -2.705 1.00 0.00 C ATOM 136 CD1 TYR A 7 -2.922 6.605 -3.262 1.00 0.00 C ATOM 137 CD2 TYR A 7 -0.638 7.232 -2.945 1.00 0.00 C ATOM 138 CE1 TYR A 7 -3.126 7.732 -4.033 1.00 0.00 C ATOM 139 CE2 TYR A 7 -0.836 8.359 -3.711 1.00 0.00 C ATOM 140 CZ TYR A 7 -2.082 8.608 -4.254 1.00 0.00 C ATOM 141 OH TYR A 7 -2.282 9.733 -5.020 1.00 0.00 O ATOM 0 H TYR A 7 -2.324 3.342 0.424 1.00 0.00 H new ATOM 0 HA TYR A 7 -0.935 5.121 0.206 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -0.401 4.826 -1.940 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -2.022 4.282 -2.321 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -3.740 5.922 -3.089 1.00 0.00 H new ATOM 0 HD2 TYR A 7 0.338 7.039 -2.525 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -4.098 7.927 -4.461 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -0.021 9.045 -3.887 1.00 0.00 H new ATOM 0 HH TYR A 7 -1.447 10.243 -5.076 1.00 0.00 H new ATOM 151 N TYR A 8 -3.541 6.911 -0.679 1.00 0.00 N ATOM 152 CA TYR A 8 -4.277 8.157 -0.450 1.00 0.00 C ATOM 153 C TYR A 8 -3.355 9.316 -0.094 1.00 0.00 C ATOM 154 O TYR A 8 -3.108 9.584 1.080 1.00 0.00 O ATOM 155 CB TYR A 8 -5.302 7.939 0.660 1.00 0.00 C ATOM 156 CG TYR A 8 -4.683 7.758 2.031 1.00 0.00 C ATOM 157 CD1 TYR A 8 -3.994 6.598 2.352 1.00 0.00 C ATOM 158 CD2 TYR A 8 -4.778 8.749 2.997 1.00 0.00 C ATOM 159 CE1 TYR A 8 -3.420 6.423 3.593 1.00 0.00 C ATOM 160 CE2 TYR A 8 -4.206 8.587 4.244 1.00 0.00 C ATOM 161 CZ TYR A 8 -3.529 7.421 4.539 1.00 0.00 C ATOM 162 OH TYR A 8 -2.957 7.255 5.780 1.00 0.00 O ATOM 0 H TYR A 8 -3.968 6.314 -1.387 1.00 0.00 H new ATOM 0 HA TYR A 8 -4.781 8.425 -1.379 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -5.982 8.790 0.687 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -5.901 7.060 0.422 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -3.905 5.815 1.614 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -5.308 9.662 2.770 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -2.889 5.511 3.823 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -4.288 9.369 4.984 1.00 0.00 H new ATOM 0 HH TYR A 8 -3.125 8.051 6.327 1.00 0.00 H new ATOM 172 N ARG A 9 -2.818 9.982 -1.112 1.00 0.00 N ATOM 173 CA ARG A 9 -1.895 11.089 -0.891 1.00 0.00 C ATOM 174 C ARG A 9 -0.853 10.676 0.135 1.00 0.00 C ATOM 175 O ARG A 9 -0.278 11.507 0.839 1.00 0.00 O ATOM 176 CB ARG A 9 -2.647 12.342 -0.421 1.00 0.00 C ATOM 177 CG ARG A 9 -3.262 12.211 0.966 1.00 0.00 C ATOM 178 CD ARG A 9 -3.569 13.572 1.570 1.00 0.00 C ATOM 179 NE ARG A 9 -3.409 13.576 3.022 1.00 0.00 N ATOM 180 CZ ARG A 9 -4.307 13.078 3.870 1.00 0.00 C ATOM 181 NH1 ARG A 9 -5.428 12.533 3.414 1.00 0.00 N ATOM 182 NH2 ARG A 9 -4.083 13.124 5.175 1.00 0.00 N ATOM 0 H ARG A 9 -3.005 9.775 -2.093 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.400 11.332 -1.831 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.960 13.188 -0.424 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.436 12.570 -1.137 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -4.178 11.624 0.905 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -2.578 11.668 1.619 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -2.910 14.320 1.131 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -4.590 13.859 1.317 1.00 0.00 H new ATOM 0 HE ARG A 9 -2.559 13.985 3.410 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -5.605 12.494 2.410 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -6.113 12.153 4.067 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -3.223 13.541 5.530 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -4.771 12.743 5.824 1.00 0.00 H new ATOM 196 N GLY A 10 -0.634 9.370 0.208 1.00 0.00 N ATOM 197 CA GLY A 10 0.310 8.817 1.132 1.00 0.00 C ATOM 198 C GLY A 10 1.590 8.425 0.434 1.00 0.00 C ATOM 199 O GLY A 10 2.461 9.266 0.221 1.00 0.00 O ATOM 0 H GLY A 10 -1.109 8.679 -0.373 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.527 9.545 1.914 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.123 7.944 1.620 1.00 0.00 H new ATOM 203 N ILE A 11 1.692 7.153 0.049 1.00 0.00 N ATOM 204 CA ILE A 11 2.871 6.660 -0.659 1.00 0.00 C ATOM 205 C ILE A 11 2.889 5.125 -0.783 1.00 0.00 C ATOM 206 O ILE A 11 3.852 4.468 -0.408 1.00 0.00 O ATOM 207 CB ILE A 11 4.193 7.183 -0.020 1.00 0.00 C ATOM 208 CG1 ILE A 11 5.328 7.169 -1.048 1.00 0.00 C ATOM 209 CG2 ILE A 11 4.596 6.416 1.236 1.00 0.00 C ATOM 210 CD1 ILE A 11 5.160 6.108 -2.110 1.00 0.00 C ATOM 0 H ILE A 11 0.974 6.448 0.215 1.00 0.00 H new ATOM 0 HA ILE A 11 2.805 7.062 -1.670 1.00 0.00 H new ATOM 0 HB ILE A 11 4.003 8.210 0.293 1.00 0.00 H new ATOM 0 HG12 ILE A 11 5.387 8.146 -1.527 1.00 0.00 H new ATOM 0 HG13 ILE A 11 6.275 7.009 -0.532 1.00 0.00 H new ATOM 0 HG21 ILE A 11 5.524 6.829 1.632 1.00 0.00 H new ATOM 0 HG22 ILE A 11 3.810 6.506 1.985 1.00 0.00 H new ATOM 0 HG23 ILE A 11 4.743 5.365 0.989 1.00 0.00 H new ATOM 0 HD11 ILE A 11 5.998 6.153 -2.805 1.00 0.00 H new ATOM 0 HD12 ILE A 11 5.131 5.125 -1.641 1.00 0.00 H new ATOM 0 HD13 ILE A 11 4.230 6.279 -2.651 1.00 0.00 H new ATOM 222 N TYR A 12 1.829 4.578 -1.369 1.00 0.00 N ATOM 223 CA TYR A 12 1.701 3.133 -1.607 1.00 0.00 C ATOM 224 C TYR A 12 2.077 2.279 -0.390 1.00 0.00 C ATOM 225 O TYR A 12 1.200 1.707 0.257 1.00 0.00 O ATOM 226 CB TYR A 12 2.555 2.737 -2.808 1.00 0.00 C ATOM 227 CG TYR A 12 1.944 3.078 -4.152 1.00 0.00 C ATOM 228 CD1 TYR A 12 0.650 3.581 -4.260 1.00 0.00 C ATOM 229 CD2 TYR A 12 2.673 2.897 -5.321 1.00 0.00 C ATOM 230 CE1 TYR A 12 0.103 3.889 -5.491 1.00 0.00 C ATOM 231 CE2 TYR A 12 2.133 3.204 -6.555 1.00 0.00 C ATOM 232 CZ TYR A 12 0.849 3.699 -6.635 1.00 0.00 C ATOM 233 OH TYR A 12 0.310 4.005 -7.861 1.00 0.00 O ATOM 0 H TYR A 12 1.029 5.120 -1.695 1.00 0.00 H new ATOM 0 HA TYR A 12 0.648 2.936 -1.806 1.00 0.00 H new ATOM 0 HB2 TYR A 12 3.524 3.230 -2.728 1.00 0.00 H new ATOM 0 HB3 TYR A 12 2.740 1.663 -2.769 1.00 0.00 H new ATOM 0 HD1 TYR A 12 0.064 3.733 -3.366 1.00 0.00 H new ATOM 0 HD2 TYR A 12 3.679 2.510 -5.264 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -0.903 4.276 -5.557 1.00 0.00 H new ATOM 0 HE2 TYR A 12 2.714 3.057 -7.453 1.00 0.00 H new ATOM 0 HH TYR A 12 0.966 3.814 -8.564 1.00 0.00 H new ATOM 243 N TYR A 13 3.380 2.204 -0.084 1.00 0.00 N ATOM 244 CA TYR A 13 3.906 1.440 1.068 1.00 0.00 C ATOM 245 C TYR A 13 4.295 0.016 0.689 1.00 0.00 C ATOM 246 O TYR A 13 3.531 -0.699 0.043 1.00 0.00 O ATOM 247 CB TYR A 13 2.916 1.408 2.250 1.00 0.00 C ATOM 248 CG TYR A 13 2.122 2.679 2.389 1.00 0.00 C ATOM 249 CD1 TYR A 13 2.637 3.863 1.908 1.00 0.00 C ATOM 250 CD2 TYR A 13 0.854 2.690 2.949 1.00 0.00 C ATOM 251 CE1 TYR A 13 1.930 5.027 1.970 1.00 0.00 C ATOM 252 CE2 TYR A 13 0.126 3.860 3.020 1.00 0.00 C ATOM 253 CZ TYR A 13 0.667 5.028 2.525 1.00 0.00 C ATOM 254 OH TYR A 13 -0.051 6.196 2.597 1.00 0.00 O ATOM 0 H TYR A 13 4.106 2.672 -0.627 1.00 0.00 H new ATOM 0 HA TYR A 13 4.804 1.971 1.384 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.230 0.571 2.120 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.467 1.228 3.173 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.625 3.869 1.471 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.432 1.773 3.334 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.356 5.943 1.587 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.860 3.861 3.460 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.730 6.207 1.890 1.00 0.00 H new ATOM 264 N ARG A 14 5.492 -0.386 1.125 1.00 0.00 N ATOM 265 CA ARG A 14 6.022 -1.728 0.876 1.00 0.00 C ATOM 266 C ARG A 14 5.677 -2.249 -0.523 1.00 0.00 C ATOM 267 O ARG A 14 6.459 -2.091 -1.460 1.00 0.00 O ATOM 268 CB ARG A 14 5.509 -2.694 1.950 1.00 0.00 C ATOM 269 CG ARG A 14 5.961 -4.132 1.749 1.00 0.00 C ATOM 270 CD ARG A 14 6.664 -4.674 2.984 1.00 0.00 C ATOM 271 NE ARG A 14 7.187 -6.021 2.771 1.00 0.00 N ATOM 272 CZ ARG A 14 7.734 -6.765 3.731 1.00 0.00 C ATOM 273 NH1 ARG A 14 7.829 -6.298 4.969 1.00 0.00 N ATOM 274 NH2 ARG A 14 8.183 -7.980 3.449 1.00 0.00 N ATOM 0 H ARG A 14 6.121 0.211 1.661 1.00 0.00 H new ATOM 0 HA ARG A 14 7.109 -1.665 0.926 1.00 0.00 H new ATOM 0 HB2 ARG A 14 5.848 -2.350 2.927 1.00 0.00 H new ATOM 0 HB3 ARG A 14 4.419 -2.664 1.962 1.00 0.00 H new ATOM 0 HG2 ARG A 14 5.098 -4.756 1.517 1.00 0.00 H new ATOM 0 HG3 ARG A 14 6.634 -4.187 0.893 1.00 0.00 H new ATOM 0 HD2 ARG A 14 7.482 -4.007 3.257 1.00 0.00 H new ATOM 0 HD3 ARG A 14 5.967 -4.684 3.822 1.00 0.00 H new ATOM 0 HE ARG A 14 7.130 -6.415 1.832 1.00 0.00 H new ATOM 0 HH11 ARG A 14 7.482 -5.365 5.190 1.00 0.00 H new ATOM 0 HH12 ARG A 14 8.249 -6.872 5.700 1.00 0.00 H new ATOM 0 HH21 ARG A 14 8.109 -8.343 2.499 1.00 0.00 H new ATOM 0 HH22 ARG A 14 8.602 -8.552 4.182 1.00 0.00 H new ATOM 288 N ARG A 15 4.513 -2.881 -0.653 1.00 0.00 N ATOM 289 CA ARG A 15 4.073 -3.435 -1.929 1.00 0.00 C ATOM 290 C ARG A 15 3.902 -2.340 -2.983 1.00 0.00 C ATOM 291 O ARG A 15 4.817 -1.548 -3.214 1.00 0.00 O ATOM 292 CB ARG A 15 2.762 -4.194 -1.744 1.00 0.00 C ATOM 293 CG ARG A 15 2.767 -5.180 -0.591 1.00 0.00 C ATOM 294 CD ARG A 15 1.355 -5.625 -0.247 1.00 0.00 C ATOM 295 NE ARG A 15 0.405 -4.508 -0.250 1.00 0.00 N ATOM 296 CZ ARG A 15 -0.208 -4.051 -1.345 1.00 0.00 C ATOM 297 NH1 ARG A 15 0.048 -4.588 -2.532 1.00 0.00 N ATOM 298 NH2 ARG A 15 -1.084 -3.060 -1.253 1.00 0.00 N ATOM 0 H ARG A 15 3.856 -3.022 0.114 1.00 0.00 H new ATOM 0 HA ARG A 15 4.842 -4.122 -2.281 1.00 0.00 H new ATOM 0 HB2 ARG A 15 1.958 -3.474 -1.587 1.00 0.00 H new ATOM 0 HB3 ARG A 15 2.534 -4.731 -2.665 1.00 0.00 H new ATOM 0 HG2 ARG A 15 3.372 -6.048 -0.853 1.00 0.00 H new ATOM 0 HG3 ARG A 15 3.230 -4.721 0.282 1.00 0.00 H new ATOM 0 HD2 ARG A 15 1.029 -6.379 -0.964 1.00 0.00 H new ATOM 0 HD3 ARG A 15 1.354 -6.098 0.735 1.00 0.00 H new ATOM 0 HE ARG A 15 0.200 -4.052 0.639 1.00 0.00 H new ATOM 0 HH11 ARG A 15 0.716 -5.354 -2.612 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -0.424 -4.234 -3.364 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -1.291 -2.645 -0.345 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -1.551 -2.713 -2.091 1.00 0.00 H new ATOM 312 N TYR A 16 2.733 -2.297 -3.633 1.00 0.00 N ATOM 313 CA TYR A 16 2.480 -1.298 -4.661 1.00 0.00 C ATOM 314 C TYR A 16 0.986 -1.173 -4.958 1.00 0.00 C ATOM 315 O TYR A 16 0.148 -1.610 -4.169 1.00 0.00 O ATOM 316 CB TYR A 16 3.266 -1.659 -5.932 1.00 0.00 C ATOM 317 CG TYR A 16 2.517 -2.543 -6.912 1.00 0.00 C ATOM 318 CD1 TYR A 16 1.643 -3.529 -6.468 1.00 0.00 C ATOM 319 CD2 TYR A 16 2.686 -2.386 -8.282 1.00 0.00 C ATOM 320 CE1 TYR A 16 0.959 -4.329 -7.361 1.00 0.00 C ATOM 321 CE2 TYR A 16 2.006 -3.183 -9.181 1.00 0.00 C ATOM 322 CZ TYR A 16 1.144 -4.153 -8.715 1.00 0.00 C ATOM 323 OH TYR A 16 0.463 -4.949 -9.608 1.00 0.00 O ATOM 0 H TYR A 16 1.958 -2.938 -3.463 1.00 0.00 H new ATOM 0 HA TYR A 16 2.818 -0.328 -4.297 1.00 0.00 H new ATOM 0 HB2 TYR A 16 3.552 -0.738 -6.440 1.00 0.00 H new ATOM 0 HB3 TYR A 16 4.188 -2.162 -5.642 1.00 0.00 H new ATOM 0 HD1 TYR A 16 1.497 -3.671 -5.407 1.00 0.00 H new ATOM 0 HD2 TYR A 16 3.361 -1.627 -8.650 1.00 0.00 H new ATOM 0 HE1 TYR A 16 0.282 -5.089 -7.000 1.00 0.00 H new ATOM 0 HE2 TYR A 16 2.148 -3.048 -10.243 1.00 0.00 H new ATOM 0 HH TYR A 16 -0.396 -5.217 -9.219 1.00 0.00 H new ATOM 333 N ARG A 17 0.663 -0.581 -6.106 1.00 0.00 N ATOM 334 CA ARG A 17 -0.724 -0.406 -6.514 1.00 0.00 C ATOM 335 C ARG A 17 -1.494 0.434 -5.498 1.00 0.00 C ATOM 336 O ARG A 17 -1.006 0.577 -4.358 1.00 0.00 O ATOM 337 CB ARG A 17 -1.401 -1.767 -6.693 1.00 0.00 C ATOM 338 CG ARG A 17 -2.702 -1.704 -7.477 1.00 0.00 C ATOM 339 CD ARG A 17 -2.534 -0.969 -8.798 1.00 0.00 C ATOM 340 NE ARG A 17 -1.415 -1.487 -9.580 1.00 0.00 N ATOM 341 CZ ARG A 17 -1.484 -2.576 -10.343 1.00 0.00 C ATOM 342 NH1 ARG A 17 -2.613 -3.271 -10.420 1.00 0.00 N ATOM 343 NH2 ARG A 17 -0.423 -2.972 -11.031 1.00 0.00 N ATOM 344 OXT ARG A 17 -2.576 0.944 -5.854 1.00 0.00 O ATOM 0 H ARG A 17 1.346 -0.215 -6.769 1.00 0.00 H new ATOM 0 HA ARG A 17 -0.731 0.122 -7.467 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -0.712 -2.441 -7.202 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -1.599 -2.196 -5.711 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -3.060 -2.716 -7.668 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -3.463 -1.204 -6.878 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -3.452 -1.056 -9.379 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -2.379 0.092 -8.604 1.00 0.00 H new ATOM 0 HE ARG A 17 -0.528 -0.985 -9.539 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -3.433 -2.971 -9.893 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -2.660 -4.104 -11.006 1.00 0.00 H new ATOM 0 HH21 ARG A 17 0.447 -2.443 -10.976 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -0.476 -3.806 -11.615 1.00 0.00 H new TER 358 ARG A 17