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+ -165:sc= -3.22! (180deg=-3.58!) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= -0.497 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 -46:sc= 0.041 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -3.504 4.559 -5.254 1.00 0.00 N ATOM 2 CA LYS A 1 -3.546 3.080 -5.130 1.00 0.00 C ATOM 3 C LYS A 1 -4.647 2.658 -4.148 1.00 0.00 C ATOM 4 O LYS A 1 -5.813 2.975 -4.383 1.00 0.00 O ATOM 5 CB LYS A 1 -2.159 2.582 -4.699 1.00 0.00 C ATOM 6 CG LYS A 1 -1.022 3.515 -5.079 1.00 0.00 C ATOM 7 CD LYS A 1 -0.803 3.551 -6.583 1.00 0.00 C ATOM 8 CE LYS A 1 -0.096 4.826 -7.012 1.00 0.00 C ATOM 9 NZ LYS A 1 -0.685 5.397 -8.253 1.00 0.00 N ATOM 0 H1 LYS A 1 -2.946 4.821 -6.091 1.00 0.00 H new ATOM 0 H2 LYS A 1 -4.472 4.927 -5.354 1.00 0.00 H new ATOM 0 H3 LYS A 1 -3.065 4.966 -4.404 1.00 0.00 H new ATOM 0 HA LYS A 1 -3.791 2.625 -6.090 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -2.154 2.442 -3.618 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -1.979 1.605 -5.148 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -1.240 4.520 -4.719 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -0.106 3.192 -4.585 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -0.213 2.686 -6.887 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -1.763 3.477 -7.094 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -0.156 5.562 -6.210 1.00 0.00 H new ATOM 0 HE3 LYS A 1 0.961 4.617 -7.175 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -0.175 6.265 -8.512 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -0.605 4.705 -9.025 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -1.688 5.620 -8.091 1.00 0.00 H new ATOM 25 N TRP A 2 -4.312 1.945 -3.059 1.00 0.00 N ATOM 26 CA TRP A 2 -5.332 1.520 -2.113 1.00 0.00 C ATOM 27 C TRP A 2 -6.341 2.636 -1.799 1.00 0.00 C ATOM 28 O TRP A 2 -7.549 2.399 -1.805 1.00 0.00 O ATOM 29 CB TRP A 2 -4.699 0.950 -0.848 1.00 0.00 C ATOM 30 CG TRP A 2 -4.077 1.929 0.100 1.00 0.00 C ATOM 31 CD1 TRP A 2 -4.241 1.915 1.444 1.00 0.00 C ATOM 32 CD2 TRP A 2 -3.171 3.015 -0.183 1.00 0.00 C ATOM 33 NE1 TRP A 2 -3.497 2.902 2.030 1.00 0.00 N ATOM 34 CE2 TRP A 2 -2.838 3.601 1.053 1.00 0.00 C ATOM 35 CE3 TRP A 2 -2.607 3.550 -1.344 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -1.972 4.684 1.158 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -1.750 4.624 -1.236 1.00 0.00 C ATOM 38 CH2 TRP A 2 -1.439 5.179 0.006 1.00 0.00 C ATOM 0 H TRP A 2 -3.361 1.661 -2.824 1.00 0.00 H new ATOM 0 HA TRP A 2 -5.902 0.721 -2.588 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -5.464 0.394 -0.307 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -3.934 0.233 -1.145 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -4.872 1.221 1.979 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -3.442 3.087 3.031 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -2.839 3.129 -2.311 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -1.731 5.117 2.118 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -1.311 5.044 -2.129 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -0.762 6.019 0.055 1.00 0.00 H new ATOM 49 N TYR A 3 -5.850 3.852 -1.558 1.00 0.00 N ATOM 50 CA TYR A 3 -6.714 4.992 -1.278 1.00 0.00 C ATOM 51 C TYR A 3 -5.920 6.277 -1.126 1.00 0.00 C ATOM 52 O TYR A 3 -4.807 6.384 -1.644 1.00 0.00 O ATOM 53 CB TYR A 3 -7.566 4.710 -0.045 1.00 0.00 C ATOM 54 CG TYR A 3 -6.870 4.847 1.301 1.00 0.00 C ATOM 55 CD1 TYR A 3 -5.484 4.896 1.420 1.00 0.00 C ATOM 56 CD2 TYR A 3 -7.624 4.890 2.466 1.00 0.00 C ATOM 57 CE1 TYR A 3 -4.877 4.982 2.659 1.00 0.00 C ATOM 58 CE2 TYR A 3 -7.024 4.969 3.708 1.00 0.00 C ATOM 59 CZ TYR A 3 -5.650 5.013 3.799 1.00 0.00 C ATOM 60 OH TYR A 3 -5.048 5.086 5.034 1.00 0.00 O ATOM 0 H TYR A 3 -4.854 4.070 -1.552 1.00 0.00 H new ATOM 0 HA TYR A 3 -7.377 5.136 -2.131 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -8.421 5.386 -0.058 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -7.959 3.697 -0.125 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -4.873 4.866 0.530 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -8.702 4.861 2.400 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -3.800 5.025 2.733 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -7.629 4.996 4.602 1.00 0.00 H new ATOM 0 HH TYR A 3 -5.735 5.100 5.733 1.00 0.00 H new ATOM 70 N PHE A 4 -6.498 7.261 -0.436 1.00 0.00 N ATOM 71 CA PHE A 4 -5.837 8.545 -0.248 1.00 0.00 C ATOM 72 C PHE A 4 -4.350 8.359 -0.013 1.00 0.00 C ATOM 73 O PHE A 4 -3.920 7.340 0.523 1.00 0.00 O ATOM 74 CB PHE A 4 -6.479 9.346 0.890 1.00 0.00 C ATOM 75 CG PHE A 4 -5.755 9.295 2.207 1.00 0.00 C ATOM 76 CD1 PHE A 4 -5.517 8.090 2.844 1.00 0.00 C ATOM 77 CD2 PHE A 4 -5.313 10.464 2.807 1.00 0.00 C ATOM 78 CE1 PHE A 4 -4.852 8.052 4.056 1.00 0.00 C ATOM 79 CE2 PHE A 4 -4.649 10.431 4.016 1.00 0.00 C ATOM 80 CZ PHE A 4 -4.418 9.223 4.642 1.00 0.00 C ATOM 0 H PHE A 4 -7.418 7.191 -0.001 1.00 0.00 H new ATOM 0 HA PHE A 4 -5.965 9.120 -1.165 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -6.557 10.388 0.578 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -7.495 8.981 1.040 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -5.854 7.170 2.390 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -5.491 11.412 2.322 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -4.672 7.105 4.544 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -4.310 11.350 4.472 1.00 0.00 H new ATOM 0 HZ PHE A 4 -3.899 9.194 5.588 1.00 0.00 H new ATOM 90 N ARG A 5 -3.586 9.343 -0.462 1.00 0.00 N ATOM 91 CA ARG A 5 -2.132 9.340 -0.366 1.00 0.00 C ATOM 92 C ARG A 5 -1.573 8.849 -1.683 1.00 0.00 C ATOM 93 O ARG A 5 -0.667 9.454 -2.256 1.00 0.00 O ATOM 94 CB ARG A 5 -1.621 8.478 0.795 1.00 0.00 C ATOM 95 CG ARG A 5 -2.260 8.808 2.133 1.00 0.00 C ATOM 96 CD ARG A 5 -1.984 10.247 2.543 1.00 0.00 C ATOM 97 NE ARG A 5 -2.805 11.205 1.801 1.00 0.00 N ATOM 98 CZ ARG A 5 -2.971 12.475 2.165 1.00 0.00 C ATOM 99 NH1 ARG A 5 -2.377 12.943 3.256 1.00 0.00 N ATOM 100 NH2 ARG A 5 -3.734 13.278 1.437 1.00 0.00 N ATOM 0 H ARG A 5 -3.963 10.178 -0.910 1.00 0.00 H new ATOM 0 HA ARG A 5 -1.793 10.355 -0.160 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -1.805 7.429 0.564 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -0.541 8.601 0.879 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -3.336 8.646 2.073 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -1.877 8.131 2.897 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -2.173 10.361 3.610 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -0.930 10.473 2.380 1.00 0.00 H new ATOM 0 HE ARG A 5 -3.277 10.881 0.957 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -1.790 12.329 3.820 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -2.508 13.917 3.530 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -4.194 12.923 0.598 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -3.862 14.251 1.715 1.00 0.00 H new ATOM 114 N VAL A 6 -2.181 7.770 -2.177 1.00 0.00 N ATOM 115 CA VAL A 6 -1.833 7.177 -3.465 1.00 0.00 C ATOM 116 C VAL A 6 -0.395 7.498 -3.871 1.00 0.00 C ATOM 117 O VAL A 6 -0.110 8.491 -4.540 1.00 0.00 O ATOM 118 CB VAL A 6 -2.861 7.623 -4.534 1.00 0.00 C ATOM 119 CG1 VAL A 6 -3.729 8.728 -3.971 1.00 0.00 C ATOM 120 CG2 VAL A 6 -2.214 8.045 -5.850 1.00 0.00 C ATOM 0 H VAL A 6 -2.933 7.281 -1.691 1.00 0.00 H new ATOM 0 HA VAL A 6 -1.880 6.092 -3.376 1.00 0.00 H new ATOM 0 HB VAL A 6 -3.480 6.759 -4.774 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -4.452 9.042 -4.724 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.257 8.363 -3.090 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -3.103 9.576 -3.693 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -2.988 8.346 -6.556 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.540 8.883 -5.672 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -1.651 7.208 -6.264 1.00 0.00 H new ATOM 130 N TYR A 7 0.497 6.641 -3.425 1.00 0.00 N ATOM 131 CA TYR A 7 1.924 6.787 -3.696 1.00 0.00 C ATOM 132 C TYR A 7 2.640 5.432 -3.700 1.00 0.00 C ATOM 133 O TYR A 7 3.868 5.378 -3.661 1.00 0.00 O ATOM 134 CB TYR A 7 2.560 7.704 -2.646 1.00 0.00 C ATOM 135 CG TYR A 7 2.686 7.058 -1.283 1.00 0.00 C ATOM 136 CD1 TYR A 7 1.568 6.560 -0.626 1.00 0.00 C ATOM 137 CD2 TYR A 7 3.922 6.932 -0.663 1.00 0.00 C ATOM 138 CE1 TYR A 7 1.678 5.955 0.612 1.00 0.00 C ATOM 139 CE2 TYR A 7 4.040 6.332 0.576 1.00 0.00 C ATOM 140 CZ TYR A 7 2.917 5.844 1.209 1.00 0.00 C ATOM 141 OH TYR A 7 3.032 5.241 2.441 1.00 0.00 O ATOM 0 H TYR A 7 0.262 5.822 -2.864 1.00 0.00 H new ATOM 0 HA TYR A 7 2.033 7.227 -4.687 1.00 0.00 H new ATOM 0 HB2 TYR A 7 3.549 8.007 -2.990 1.00 0.00 H new ATOM 0 HB3 TYR A 7 1.962 8.611 -2.556 1.00 0.00 H new ATOM 0 HD1 TYR A 7 0.597 6.647 -1.090 1.00 0.00 H new ATOM 0 HD2 TYR A 7 4.805 7.309 -1.157 1.00 0.00 H new ATOM 0 HE1 TYR A 7 0.799 5.571 1.109 1.00 0.00 H new ATOM 0 HE2 TYR A 7 5.008 6.246 1.047 1.00 0.00 H new ATOM 0 HH TYR A 7 3.972 5.243 2.720 1.00 0.00 H new ATOM 151 N TYR A 8 1.875 4.339 -3.736 1.00 0.00 N ATOM 152 CA TYR A 8 2.468 3.002 -3.731 1.00 0.00 C ATOM 153 C TYR A 8 1.911 2.132 -4.883 1.00 0.00 C ATOM 154 O TYR A 8 2.267 2.343 -6.042 1.00 0.00 O ATOM 155 CB TYR A 8 2.267 2.346 -2.344 1.00 0.00 C ATOM 156 CG TYR A 8 2.291 0.832 -2.362 1.00 0.00 C ATOM 157 CD1 TYR A 8 3.104 0.153 -3.253 1.00 0.00 C ATOM 158 CD2 TYR A 8 1.461 0.089 -1.533 1.00 0.00 C ATOM 159 CE1 TYR A 8 3.097 -1.217 -3.320 1.00 0.00 C ATOM 160 CE2 TYR A 8 1.455 -1.291 -1.587 1.00 0.00 C ATOM 161 CZ TYR A 8 2.276 -1.941 -2.483 1.00 0.00 C ATOM 162 OH TYR A 8 2.268 -3.315 -2.549 1.00 0.00 O ATOM 0 H TYR A 8 0.856 4.353 -3.769 1.00 0.00 H new ATOM 0 HA TYR A 8 3.540 3.088 -3.909 1.00 0.00 H new ATOM 0 HB2 TYR A 8 3.046 2.702 -1.670 1.00 0.00 H new ATOM 0 HB3 TYR A 8 1.314 2.678 -1.933 1.00 0.00 H new ATOM 0 HD1 TYR A 8 3.756 0.712 -3.908 1.00 0.00 H new ATOM 0 HD2 TYR A 8 0.811 0.597 -0.836 1.00 0.00 H new ATOM 0 HE1 TYR A 8 3.734 -1.727 -4.027 1.00 0.00 H new ATOM 0 HE2 TYR A 8 0.811 -1.857 -0.931 1.00 0.00 H new ATOM 0 HH TYR A 8 1.635 -3.670 -1.891 1.00 0.00 H new ATOM 172 N ARG A 9 1.054 1.148 -4.565 1.00 0.00 N ATOM 173 CA ARG A 9 0.486 0.259 -5.569 1.00 0.00 C ATOM 174 C ARG A 9 -0.810 -0.371 -5.079 1.00 0.00 C ATOM 175 O ARG A 9 -1.787 -0.460 -5.821 1.00 0.00 O ATOM 176 CB ARG A 9 1.470 -0.844 -5.960 1.00 0.00 C ATOM 177 CG ARG A 9 2.822 -0.336 -6.429 1.00 0.00 C ATOM 178 CD ARG A 9 3.807 -1.479 -6.564 1.00 0.00 C ATOM 179 NE ARG A 9 5.189 -1.039 -6.392 1.00 0.00 N ATOM 180 CZ ARG A 9 6.207 -1.864 -6.159 1.00 0.00 C ATOM 181 NH1 ARG A 9 6.000 -3.173 -6.066 1.00 0.00 N ATOM 182 NH2 ARG A 9 7.433 -1.381 -6.016 1.00 0.00 N ATOM 0 H ARG A 9 0.743 0.955 -3.613 1.00 0.00 H new ATOM 0 HA ARG A 9 0.274 0.869 -6.447 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.619 -1.502 -5.104 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.026 -1.447 -6.752 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.713 0.171 -7.388 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.205 0.399 -5.721 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.576 -2.245 -5.823 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.694 -1.940 -7.545 1.00 0.00 H new ATOM 0 HE ARG A 9 5.386 -0.040 -6.454 1.00 0.00 H new ATOM 0 HH11 ARG A 9 5.058 -3.549 -6.173 1.00 0.00 H new ATOM 0 HH12 ARG A 9 6.783 -3.802 -5.887 1.00 0.00 H new ATOM 0 HH21 ARG A 9 7.597 -0.377 -6.084 1.00 0.00 H new ATOM 0 HH22 ARG A 9 8.213 -2.014 -5.837 1.00 0.00 H new ATOM 196 N GLY A 10 -0.815 -0.802 -3.825 1.00 0.00 N ATOM 197 CA GLY A 10 -1.997 -1.408 -3.262 1.00 0.00 C ATOM 198 C GLY A 10 -1.720 -2.193 -1.998 1.00 0.00 C ATOM 199 O GLY A 10 -1.184 -3.300 -2.040 1.00 0.00 O ATOM 0 H GLY A 10 -0.019 -0.741 -3.190 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -2.729 -0.630 -3.046 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -2.446 -2.070 -4.002 1.00 0.00 H new ATOM 203 N ILE A 11 -2.095 -1.602 -0.875 1.00 0.00 N ATOM 204 CA ILE A 11 -1.908 -2.213 0.433 1.00 0.00 C ATOM 205 C ILE A 11 -3.118 -3.041 0.833 1.00 0.00 C ATOM 206 O ILE A 11 -2.987 -4.075 1.490 1.00 0.00 O ATOM 207 CB ILE A 11 -1.709 -1.137 1.511 1.00 0.00 C ATOM 208 CG1 ILE A 11 -0.659 -0.125 1.074 1.00 0.00 C ATOM 209 CG2 ILE A 11 -1.332 -1.772 2.842 1.00 0.00 C ATOM 210 CD1 ILE A 11 -1.267 1.170 0.592 1.00 0.00 C ATOM 0 H ILE A 11 -2.538 -0.684 -0.844 1.00 0.00 H new ATOM 0 HA ILE A 11 -1.027 -2.851 0.359 1.00 0.00 H new ATOM 0 HB ILE A 11 -2.653 -0.608 1.645 1.00 0.00 H new ATOM 0 HG12 ILE A 11 0.011 0.081 1.908 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -0.053 -0.556 0.277 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -1.196 -0.992 3.591 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -2.126 -2.447 3.161 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -0.404 -2.332 2.728 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -0.474 1.855 0.293 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -1.916 0.972 -0.261 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -1.851 1.619 1.396 1.00 0.00 H new ATOM 222 N TYR A 12 -4.301 -2.557 0.466 1.00 0.00 N ATOM 223 CA TYR A 12 -5.552 -3.221 0.814 1.00 0.00 C ATOM 224 C TYR A 12 -5.835 -3.038 2.306 1.00 0.00 C ATOM 225 O TYR A 12 -6.859 -2.479 2.686 1.00 0.00 O ATOM 226 CB TYR A 12 -5.507 -4.712 0.435 1.00 0.00 C ATOM 227 CG TYR A 12 -6.027 -5.642 1.511 1.00 0.00 C ATOM 228 CD1 TYR A 12 -7.384 -5.706 1.807 1.00 0.00 C ATOM 229 CD2 TYR A 12 -5.158 -6.443 2.240 1.00 0.00 C ATOM 230 CE1 TYR A 12 -7.857 -6.543 2.799 1.00 0.00 C ATOM 231 CE2 TYR A 12 -5.625 -7.285 3.232 1.00 0.00 C ATOM 232 CZ TYR A 12 -6.975 -7.330 3.507 1.00 0.00 C ATOM 233 OH TYR A 12 -7.444 -8.164 4.495 1.00 0.00 O ATOM 0 H TYR A 12 -4.419 -1.701 -0.076 1.00 0.00 H new ATOM 0 HA TYR A 12 -6.364 -2.766 0.247 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -6.091 -4.862 -0.473 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -4.478 -4.985 0.201 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -8.079 -5.092 1.253 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -4.100 -6.408 2.028 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -8.914 -6.580 3.019 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -4.936 -7.904 3.788 1.00 0.00 H new ATOM 0 HH TYR A 12 -6.694 -8.650 4.896 1.00 0.00 H new ATOM 243 N TYR A 13 -4.903 -3.509 3.134 1.00 0.00 N ATOM 244 CA TYR A 13 -4.997 -3.413 4.591 1.00 0.00 C ATOM 245 C TYR A 13 -6.320 -3.960 5.138 1.00 0.00 C ATOM 246 O TYR A 13 -6.313 -4.922 5.907 1.00 0.00 O ATOM 247 CB TYR A 13 -4.738 -1.977 5.078 1.00 0.00 C ATOM 248 CG TYR A 13 -5.828 -0.977 4.763 1.00 0.00 C ATOM 249 CD1 TYR A 13 -5.816 -0.261 3.575 1.00 0.00 C ATOM 250 CD2 TYR A 13 -6.862 -0.744 5.660 1.00 0.00 C ATOM 251 CE1 TYR A 13 -6.807 0.661 3.289 1.00 0.00 C ATOM 252 CE2 TYR A 13 -7.856 0.176 5.381 1.00 0.00 C ATOM 253 CZ TYR A 13 -7.824 0.874 4.193 1.00 0.00 C ATOM 254 OH TYR A 13 -8.812 1.789 3.911 1.00 0.00 O ATOM 0 H TYR A 13 -4.054 -3.972 2.810 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.210 -4.051 4.993 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.590 -1.999 6.158 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.806 -1.624 4.636 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -5.021 -0.426 2.863 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.890 -1.290 6.591 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -6.783 1.212 2.360 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -8.653 0.347 6.090 1.00 0.00 H new ATOM 0 HH TYR A 13 -8.407 2.614 3.571 1.00 0.00 H new ATOM 264 N ARG A 14 -7.452 -3.365 4.763 1.00 0.00 N ATOM 265 CA ARG A 14 -8.740 -3.845 5.259 1.00 0.00 C ATOM 266 C ARG A 14 -9.895 -3.524 4.306 1.00 0.00 C ATOM 267 O ARG A 14 -11.002 -3.215 4.748 1.00 0.00 O ATOM 268 CB ARG A 14 -9.013 -3.262 6.651 1.00 0.00 C ATOM 269 CG ARG A 14 -9.629 -1.869 6.639 1.00 0.00 C ATOM 270 CD ARG A 14 -11.067 -1.885 7.136 1.00 0.00 C ATOM 271 NE ARG A 14 -11.311 -0.848 8.137 1.00 0.00 N ATOM 272 CZ ARG A 14 -11.483 0.439 7.844 1.00 0.00 C ATOM 273 NH1 ARG A 14 -11.433 0.853 6.584 1.00 0.00 N ATOM 274 NH2 ARG A 14 -11.704 1.315 8.815 1.00 0.00 N ATOM 0 H ARG A 14 -7.504 -2.566 4.131 1.00 0.00 H new ATOM 0 HA ARG A 14 -8.680 -4.931 5.323 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -9.679 -3.936 7.190 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -8.076 -3.227 7.207 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -9.035 -1.203 7.265 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -9.598 -1.466 5.627 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -11.744 -1.742 6.293 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -11.292 -2.862 7.564 1.00 0.00 H new ATOM 0 HE ARG A 14 -11.352 -1.127 9.117 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -11.262 0.184 5.834 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -11.566 1.841 6.366 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -11.742 1.002 9.785 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -11.836 2.301 8.592 1.00 0.00 H new ATOM 288 N ARG A 15 -9.647 -3.613 3.003 1.00 0.00 N ATOM 289 CA ARG A 15 -10.690 -3.341 2.017 1.00 0.00 C ATOM 290 C ARG A 15 -11.604 -4.550 1.856 1.00 0.00 C ATOM 291 O ARG A 15 -12.827 -4.421 1.861 1.00 0.00 O ATOM 292 CB ARG A 15 -10.089 -2.984 0.656 1.00 0.00 C ATOM 293 CG ARG A 15 -8.736 -2.304 0.736 1.00 0.00 C ATOM 294 CD ARG A 15 -8.394 -1.583 -0.558 1.00 0.00 C ATOM 295 NE ARG A 15 -7.827 -2.485 -1.560 1.00 0.00 N ATOM 296 CZ ARG A 15 -8.553 -3.198 -2.419 1.00 0.00 C ATOM 297 NH1 ARG A 15 -9.878 -3.114 -2.414 1.00 0.00 N ATOM 298 NH2 ARG A 15 -7.950 -3.997 -3.289 1.00 0.00 N ATOM 0 H ARG A 15 -8.742 -3.869 2.607 1.00 0.00 H new ATOM 0 HA ARG A 15 -11.267 -2.491 2.382 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -9.992 -3.894 0.064 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -10.781 -2.331 0.125 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -8.734 -1.592 1.561 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -7.968 -3.046 0.954 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -9.293 -1.115 -0.960 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -7.684 -0.782 -0.349 1.00 0.00 H new ATOM 0 HE ARG A 15 -6.812 -2.573 -1.604 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -10.348 -2.500 -1.749 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -10.426 -3.664 -3.075 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -6.932 -4.064 -3.299 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -8.504 -4.544 -3.948 1.00 0.00 H new ATOM 312 N TYR A 16 -10.996 -5.725 1.707 1.00 0.00 N ATOM 313 CA TYR A 16 -11.749 -6.964 1.532 1.00 0.00 C ATOM 314 C TYR A 16 -12.905 -7.053 2.526 1.00 0.00 C ATOM 315 O TYR A 16 -14.071 -6.954 2.147 1.00 0.00 O ATOM 316 CB TYR A 16 -10.831 -8.179 1.696 1.00 0.00 C ATOM 317 CG TYR A 16 -10.284 -8.708 0.389 1.00 0.00 C ATOM 318 CD1 TYR A 16 -11.130 -8.979 -0.679 1.00 0.00 C ATOM 319 CD2 TYR A 16 -8.924 -8.940 0.226 1.00 0.00 C ATOM 320 CE1 TYR A 16 -10.636 -9.465 -1.875 1.00 0.00 C ATOM 321 CE2 TYR A 16 -8.423 -9.424 -0.967 1.00 0.00 C ATOM 322 CZ TYR A 16 -9.282 -9.688 -2.014 1.00 0.00 C ATOM 323 OH TYR A 16 -8.785 -10.171 -3.200 1.00 0.00 O ATOM 0 H TYR A 16 -9.983 -5.845 1.704 1.00 0.00 H new ATOM 0 HA TYR A 16 -12.161 -6.960 0.523 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -9.998 -7.909 2.346 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -11.382 -8.975 2.198 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -12.191 -8.807 -0.573 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -8.248 -8.739 1.044 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -11.307 -9.669 -2.696 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -7.363 -9.595 -1.080 1.00 0.00 H new ATOM 0 HH TYR A 16 -7.812 -10.270 -3.131 1.00 0.00 H new ATOM 333 N ARG A 17 -12.570 -7.244 3.797 1.00 0.00 N ATOM 334 CA ARG A 17 -13.578 -7.347 4.848 1.00 0.00 C ATOM 335 C ARG A 17 -14.097 -5.967 5.241 1.00 0.00 C ATOM 336 O ARG A 17 -15.314 -5.843 5.490 1.00 0.00 O ATOM 337 CB ARG A 17 -12.999 -8.054 6.076 1.00 0.00 C ATOM 338 CG ARG A 17 -12.115 -9.245 5.737 1.00 0.00 C ATOM 339 CD ARG A 17 -12.849 -10.259 4.875 1.00 0.00 C ATOM 340 NE ARG A 17 -11.933 -11.026 4.033 1.00 0.00 N ATOM 341 CZ ARG A 17 -12.311 -11.707 2.954 1.00 0.00 C ATOM 342 NH1 ARG A 17 -13.586 -11.719 2.580 1.00 0.00 N ATOM 343 NH2 ARG A 17 -11.413 -12.375 2.245 1.00 0.00 N ATOM 344 OXT ARG A 17 -13.282 -5.022 5.296 1.00 0.00 O ATOM 0 H ARG A 17 -11.608 -7.331 4.126 1.00 0.00 H new ATOM 0 HA ARG A 17 -14.411 -7.933 4.460 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -12.420 -7.337 6.657 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -13.819 -8.390 6.711 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -11.223 -8.900 5.214 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -11.780 -9.724 6.657 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -13.410 -10.940 5.515 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -13.574 -9.743 4.246 1.00 0.00 H new ATOM 0 HE ARG A 17 -10.945 -11.040 4.288 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -14.281 -11.204 3.121 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -13.870 -12.243 1.752 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -10.433 -12.367 2.526 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -11.702 -12.897 1.418 1.00 0.00 H new TER 358 ARG A 17