USER MOD reduce.3.24.130724 H: found=0, std=0, add=156, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 156 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+ -168:sc= -0.0697 (180deg=-0.225) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 TYR OH : rot 94:sc= -3.06! USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -5.155 0.601 3.665 1.00 0.00 N ATOM 2 CA LYS A 1 -6.330 0.092 4.421 1.00 0.00 C ATOM 3 C LYS A 1 -6.821 -1.236 3.850 1.00 0.00 C ATOM 4 O LYS A 1 -7.395 -2.055 4.568 1.00 0.00 O ATOM 5 CB LYS A 1 -7.442 1.141 4.359 1.00 0.00 C ATOM 6 CG LYS A 1 -7.568 1.968 5.628 1.00 0.00 C ATOM 7 CD LYS A 1 -8.791 1.566 6.440 1.00 0.00 C ATOM 8 CE LYS A 1 -8.414 0.670 7.609 1.00 0.00 C ATOM 9 NZ LYS A 1 -9.594 -0.060 8.151 1.00 0.00 N ATOM 0 H1 LYS A 1 -4.719 1.387 4.189 1.00 0.00 H new ATOM 0 H2 LYS A 1 -4.460 -0.164 3.547 1.00 0.00 H new ATOM 0 H3 LYS A 1 -5.463 0.937 2.730 1.00 0.00 H new ATOM 0 HA LYS A 1 -6.040 -0.085 5.457 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -7.255 1.808 3.517 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -8.391 0.642 4.165 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -6.671 1.844 6.235 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -7.634 3.025 5.369 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -9.292 2.460 6.812 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -9.502 1.047 5.797 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -7.659 -0.048 7.288 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -7.966 1.273 8.399 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -9.296 -0.660 8.946 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -10.304 0.624 8.481 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -10.007 -0.655 7.405 1.00 0.00 H new ATOM 25 N TRP A 2 -6.589 -1.445 2.558 1.00 0.00 N ATOM 26 CA TRP A 2 -7.009 -2.683 1.901 1.00 0.00 C ATOM 27 C TRP A 2 -5.882 -3.286 1.058 1.00 0.00 C ATOM 28 O TRP A 2 -6.091 -4.268 0.346 1.00 0.00 O ATOM 29 CB TRP A 2 -8.258 -2.465 1.029 1.00 0.00 C ATOM 30 CG TRP A 2 -8.563 -1.029 0.715 1.00 0.00 C ATOM 31 CD1 TRP A 2 -7.678 -0.061 0.342 1.00 0.00 C ATOM 32 CD2 TRP A 2 -9.853 -0.405 0.736 1.00 0.00 C ATOM 33 NE1 TRP A 2 -8.335 1.129 0.137 1.00 0.00 N ATOM 34 CE2 TRP A 2 -9.670 0.942 0.371 1.00 0.00 C ATOM 35 CE3 TRP A 2 -11.143 -0.853 1.029 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -10.728 1.843 0.290 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -12.194 0.041 0.948 1.00 0.00 C ATOM 38 CH2 TRP A 2 -11.982 1.377 0.581 1.00 0.00 C ATOM 0 H TRP A 2 -6.116 -0.780 1.947 1.00 0.00 H new ATOM 0 HA TRP A 2 -7.260 -3.388 2.694 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -8.129 -3.008 0.093 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -9.118 -2.902 1.535 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -6.615 -0.208 0.225 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -7.899 2.007 -0.144 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -11.316 -1.880 1.314 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -10.565 2.873 0.008 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -13.196 -0.296 1.171 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -12.824 2.052 0.527 1.00 0.00 H new ATOM 49 N CYS A 3 -4.685 -2.706 1.149 1.00 0.00 N ATOM 50 CA CYS A 3 -3.533 -3.206 0.402 1.00 0.00 C ATOM 51 C CYS A 3 -2.285 -2.384 0.709 1.00 0.00 C ATOM 52 O CYS A 3 -1.756 -1.692 -0.157 1.00 0.00 O ATOM 53 CB CYS A 3 -3.808 -3.194 -1.107 1.00 0.00 C ATOM 54 SG CYS A 3 -2.471 -3.927 -2.110 1.00 0.00 S ATOM 0 H CYS A 3 -4.489 -1.892 1.731 1.00 0.00 H new ATOM 0 HA CYS A 3 -3.360 -4.235 0.716 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.733 -3.736 -1.302 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.968 -2.165 -1.429 1.00 0.00 H new ATOM 59 N PHE A 4 -1.817 -2.469 1.954 1.00 0.00 N ATOM 60 CA PHE A 4 -0.624 -1.738 2.386 1.00 0.00 C ATOM 61 C PHE A 4 -0.641 -0.291 1.896 1.00 0.00 C ATOM 62 O PHE A 4 0.412 0.307 1.674 1.00 0.00 O ATOM 63 CB PHE A 4 0.653 -2.435 1.890 1.00 0.00 C ATOM 64 CG PHE A 4 0.408 -3.716 1.140 1.00 0.00 C ATOM 65 CD1 PHE A 4 -0.139 -4.816 1.782 1.00 0.00 C ATOM 66 CD2 PHE A 4 0.731 -3.822 -0.205 1.00 0.00 C ATOM 67 CE1 PHE A 4 -0.364 -5.995 1.097 1.00 0.00 C ATOM 68 CE2 PHE A 4 0.510 -5.001 -0.893 1.00 0.00 C ATOM 69 CZ PHE A 4 -0.038 -6.087 -0.242 1.00 0.00 C ATOM 0 H PHE A 4 -2.246 -3.038 2.683 1.00 0.00 H new ATOM 0 HA PHE A 4 -0.630 -1.732 3.476 1.00 0.00 H new ATOM 0 HB2 PHE A 4 1.200 -1.748 1.244 1.00 0.00 H new ATOM 0 HB3 PHE A 4 1.294 -2.646 2.746 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -0.392 -4.751 2.830 1.00 0.00 H new ATOM 0 HD2 PHE A 4 1.159 -2.975 -0.720 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -0.794 -6.844 1.608 1.00 0.00 H new ATOM 0 HE2 PHE A 4 0.766 -5.072 -1.940 1.00 0.00 H new ATOM 0 HZ PHE A 4 -0.212 -7.008 -0.779 1.00 0.00 H new ATOM 79 N ARG A 5 -1.841 0.267 1.731 1.00 0.00 N ATOM 80 CA ARG A 5 -1.994 1.649 1.265 1.00 0.00 C ATOM 81 C ARG A 5 -1.022 1.960 0.127 1.00 0.00 C ATOM 82 O ARG A 5 -0.183 2.854 0.237 1.00 0.00 O ATOM 83 CB ARG A 5 -1.791 2.643 2.420 1.00 0.00 C ATOM 84 CG ARG A 5 -0.931 2.114 3.560 1.00 0.00 C ATOM 85 CD ARG A 5 -1.023 3.003 4.792 1.00 0.00 C ATOM 86 NE ARG A 5 0.217 3.734 5.034 1.00 0.00 N ATOM 87 CZ ARG A 5 1.285 3.207 5.629 1.00 0.00 C ATOM 88 NH1 ARG A 5 1.271 1.945 6.038 1.00 0.00 N ATOM 89 NH2 ARG A 5 2.371 3.945 5.812 1.00 0.00 N ATOM 0 H ARG A 5 -2.721 -0.215 1.913 1.00 0.00 H new ATOM 0 HA ARG A 5 -3.011 1.757 0.887 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -1.333 3.550 2.026 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -2.766 2.924 2.817 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -1.248 1.103 3.816 1.00 0.00 H new ATOM 0 HG3 ARG A 5 0.107 2.050 3.234 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -1.842 3.711 4.668 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -1.259 2.392 5.663 1.00 0.00 H new ATOM 0 HE ARG A 5 0.268 4.706 4.729 1.00 0.00 H new ATOM 0 HH11 ARG A 5 0.439 1.372 5.897 1.00 0.00 H new ATOM 0 HH12 ARG A 5 2.093 1.547 6.493 1.00 0.00 H new ATOM 0 HH21 ARG A 5 2.387 4.915 5.497 1.00 0.00 H new ATOM 0 HH22 ARG A 5 3.190 3.543 6.268 1.00 0.00 H new ATOM 103 N VAL A 6 -1.139 1.206 -0.964 1.00 0.00 N ATOM 104 CA VAL A 6 -0.269 1.390 -2.119 1.00 0.00 C ATOM 105 C VAL A 6 -0.765 2.516 -3.025 1.00 0.00 C ATOM 106 O VAL A 6 -1.515 2.282 -3.975 1.00 0.00 O ATOM 107 CB VAL A 6 -0.153 0.093 -2.945 1.00 0.00 C ATOM 108 CG1 VAL A 6 0.972 0.202 -3.962 1.00 0.00 C ATOM 109 CG2 VAL A 6 0.058 -1.107 -2.032 1.00 0.00 C ATOM 0 H VAL A 6 -1.829 0.462 -1.071 1.00 0.00 H new ATOM 0 HA VAL A 6 0.713 1.657 -1.729 1.00 0.00 H new ATOM 0 HB VAL A 6 -1.087 -0.052 -3.487 1.00 0.00 H new ATOM 0 HG11 VAL A 6 1.036 -0.724 -4.534 1.00 0.00 H new ATOM 0 HG12 VAL A 6 0.772 1.033 -4.638 1.00 0.00 H new ATOM 0 HG13 VAL A 6 1.915 0.375 -3.444 1.00 0.00 H new ATOM 0 HG21 VAL A 6 0.137 -2.012 -2.634 1.00 0.00 H new ATOM 0 HG22 VAL A 6 0.975 -0.971 -1.458 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.787 -1.198 -1.349 1.00 0.00 H new ATOM 119 N CYS A 7 -0.335 3.735 -2.721 1.00 0.00 N ATOM 120 CA CYS A 7 -0.715 4.918 -3.493 1.00 0.00 C ATOM 121 C CYS A 7 -2.138 5.341 -3.172 1.00 0.00 C ATOM 122 O CYS A 7 -2.946 5.595 -4.063 1.00 0.00 O ATOM 123 CB CYS A 7 -0.547 4.671 -4.996 1.00 0.00 C ATOM 124 SG CYS A 7 0.415 5.965 -5.848 1.00 0.00 S ATOM 0 H CYS A 7 0.285 3.934 -1.936 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.047 5.731 -3.209 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.057 3.709 -5.145 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.533 4.601 -5.456 1.00 0.00 H new ATOM 129 N TYR A 8 -2.425 5.417 -1.877 1.00 0.00 N ATOM 130 CA TYR A 8 -3.739 5.811 -1.390 1.00 0.00 C ATOM 131 C TYR A 8 -3.793 5.677 0.127 1.00 0.00 C ATOM 132 O TYR A 8 -2.833 5.204 0.748 1.00 0.00 O ATOM 133 CB TYR A 8 -4.829 4.943 -2.026 1.00 0.00 C ATOM 134 CG TYR A 8 -4.757 3.497 -1.599 1.00 0.00 C ATOM 135 CD1 TYR A 8 -5.375 3.075 -0.432 1.00 0.00 C ATOM 136 CD2 TYR A 8 -4.064 2.560 -2.352 1.00 0.00 C ATOM 137 CE1 TYR A 8 -5.305 1.761 -0.024 1.00 0.00 C ATOM 138 CE2 TYR A 8 -3.989 1.239 -1.951 1.00 0.00 C ATOM 139 CZ TYR A 8 -4.611 0.845 -0.786 1.00 0.00 C ATOM 140 OH TYR A 8 -4.536 -0.466 -0.378 1.00 0.00 O ATOM 0 H TYR A 8 -1.754 5.207 -1.138 1.00 0.00 H new ATOM 0 HA TYR A 8 -3.914 6.851 -1.666 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -5.807 5.346 -1.761 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -4.744 5.000 -3.111 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -5.921 3.789 0.168 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -3.576 2.867 -3.265 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -5.792 1.450 0.889 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -3.446 0.520 -2.547 1.00 0.00 H new ATOM 0 HH TYR A 8 -5.252 -0.982 -0.803 1.00 0.00 H new ATOM 150 N ARG A 9 -4.922 6.086 0.709 1.00 0.00 N ATOM 151 CA ARG A 9 -5.150 6.019 2.157 1.00 0.00 C ATOM 152 C ARG A 9 -3.845 5.964 2.955 1.00 0.00 C ATOM 153 O ARG A 9 -3.690 5.134 3.852 1.00 0.00 O ATOM 154 CB ARG A 9 -6.027 4.806 2.492 1.00 0.00 C ATOM 155 CG ARG A 9 -7.449 4.937 1.970 1.00 0.00 C ATOM 156 CD ARG A 9 -8.393 3.962 2.654 1.00 0.00 C ATOM 157 NE ARG A 9 -9.794 4.306 2.421 1.00 0.00 N ATOM 158 CZ ARG A 9 -10.392 5.372 2.948 1.00 0.00 C ATOM 159 NH1 ARG A 9 -9.722 6.188 3.753 1.00 0.00 N ATOM 160 NH2 ARG A 9 -11.665 5.623 2.671 1.00 0.00 N ATOM 0 H ARG A 9 -5.708 6.475 0.189 1.00 0.00 H new ATOM 0 HA ARG A 9 -5.662 6.936 2.447 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -5.573 3.909 2.071 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -6.054 4.672 3.573 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -7.802 5.956 2.128 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -7.459 4.759 0.895 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -8.201 2.953 2.288 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -8.194 3.955 3.726 1.00 0.00 H new ATOM 0 HE ARG A 9 -10.346 3.694 1.820 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -8.743 6.000 3.971 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -10.186 7.003 4.154 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -12.185 4.999 2.054 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -12.123 6.440 3.075 1.00 0.00 H new ATOM 174 N GLY A 10 -2.912 6.855 2.628 1.00 0.00 N ATOM 175 CA GLY A 10 -1.643 6.882 3.333 1.00 0.00 C ATOM 176 C GLY A 10 -0.494 7.396 2.484 1.00 0.00 C ATOM 177 O GLY A 10 -0.044 8.526 2.664 1.00 0.00 O ATOM 0 H GLY A 10 -3.011 7.554 1.892 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.741 7.510 4.218 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.407 5.876 3.680 1.00 0.00 H new ATOM 181 N ILE A 11 -0.011 6.561 1.564 1.00 0.00 N ATOM 182 CA ILE A 11 1.107 6.939 0.697 1.00 0.00 C ATOM 183 C ILE A 11 1.157 6.072 -0.559 1.00 0.00 C ATOM 184 O ILE A 11 0.253 5.272 -0.803 1.00 0.00 O ATOM 185 CB ILE A 11 2.457 6.812 1.436 1.00 0.00 C ATOM 186 CG1 ILE A 11 2.673 5.371 1.907 1.00 0.00 C ATOM 187 CG2 ILE A 11 2.517 7.772 2.615 1.00 0.00 C ATOM 188 CD1 ILE A 11 4.082 4.863 1.679 1.00 0.00 C ATOM 0 H ILE A 11 -0.374 5.622 1.400 1.00 0.00 H new ATOM 0 HA ILE A 11 0.943 7.978 0.413 1.00 0.00 H new ATOM 0 HB ILE A 11 3.255 7.074 0.741 1.00 0.00 H new ATOM 0 HG12 ILE A 11 2.440 5.306 2.970 1.00 0.00 H new ATOM 0 HG13 ILE A 11 1.972 4.719 1.387 1.00 0.00 H new ATOM 0 HG21 ILE A 11 3.476 7.666 3.122 1.00 0.00 H new ATOM 0 HG22 ILE A 11 2.407 8.796 2.257 1.00 0.00 H new ATOM 0 HG23 ILE A 11 1.711 7.543 3.312 1.00 0.00 H new ATOM 0 HD11 ILE A 11 4.161 3.836 2.037 1.00 0.00 H new ATOM 0 HD12 ILE A 11 4.312 4.895 0.614 1.00 0.00 H new ATOM 0 HD13 ILE A 11 4.788 5.492 2.222 1.00 0.00 H new ATOM 200 N CYS A 12 2.221 6.227 -1.351 1.00 0.00 N ATOM 201 CA CYS A 12 2.379 5.446 -2.577 1.00 0.00 C ATOM 202 C CYS A 12 3.505 4.430 -2.446 1.00 0.00 C ATOM 203 O CYS A 12 4.667 4.785 -2.257 1.00 0.00 O ATOM 204 CB CYS A 12 2.627 6.354 -3.783 1.00 0.00 C ATOM 205 SG CYS A 12 2.348 5.536 -5.390 1.00 0.00 S ATOM 0 H CYS A 12 2.981 6.882 -1.166 1.00 0.00 H new ATOM 0 HA CYS A 12 1.446 4.905 -2.737 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.975 7.224 -3.711 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.653 6.720 -3.745 1.00 0.00 H new ATOM 210 N TYR A 13 3.139 3.157 -2.559 1.00 0.00 N ATOM 211 CA TYR A 13 4.097 2.066 -2.464 1.00 0.00 C ATOM 212 C TYR A 13 3.998 1.161 -3.689 1.00 0.00 C ATOM 213 O TYR A 13 3.701 -0.027 -3.571 1.00 0.00 O ATOM 214 CB TYR A 13 3.848 1.257 -1.192 1.00 0.00 C ATOM 215 CG TYR A 13 5.106 0.687 -0.584 1.00 0.00 C ATOM 216 CD1 TYR A 13 5.745 -0.401 -1.162 1.00 0.00 C ATOM 217 CD2 TYR A 13 5.655 1.240 0.565 1.00 0.00 C ATOM 218 CE1 TYR A 13 6.898 -0.924 -0.610 1.00 0.00 C ATOM 219 CE2 TYR A 13 6.806 0.723 1.123 1.00 0.00 C ATOM 220 CZ TYR A 13 7.425 -0.359 0.533 1.00 0.00 C ATOM 221 OH TYR A 13 8.575 -0.875 1.086 1.00 0.00 O ATOM 0 H TYR A 13 2.177 2.856 -2.718 1.00 0.00 H new ATOM 0 HA TYR A 13 5.101 2.488 -2.424 1.00 0.00 H new ATOM 0 HB2 TYR A 13 3.355 1.893 -0.457 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.162 0.441 -1.419 1.00 0.00 H new ATOM 0 HD1 TYR A 13 5.335 -0.845 -2.057 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.174 2.088 1.029 1.00 0.00 H new ATOM 0 HE1 TYR A 13 7.385 -1.771 -1.071 1.00 0.00 H new ATOM 0 HE2 TYR A 13 7.220 1.164 2.018 1.00 0.00 H new ATOM 0 HH TYR A 13 8.812 -0.361 1.886 1.00 0.00 H new ATOM 231 N ARG A 14 4.241 1.748 -4.862 1.00 0.00 N ATOM 232 CA ARG A 14 4.179 1.035 -6.145 1.00 0.00 C ATOM 233 C ARG A 14 4.354 -0.478 -5.986 1.00 0.00 C ATOM 234 O ARG A 14 5.476 -0.983 -5.967 1.00 0.00 O ATOM 235 CB ARG A 14 5.246 1.577 -7.097 1.00 0.00 C ATOM 236 CG ARG A 14 5.309 3.096 -7.141 1.00 0.00 C ATOM 237 CD ARG A 14 5.765 3.598 -8.502 1.00 0.00 C ATOM 238 NE ARG A 14 7.138 4.098 -8.474 1.00 0.00 N ATOM 239 CZ ARG A 14 7.515 5.186 -7.807 1.00 0.00 C ATOM 240 NH1 ARG A 14 6.629 5.889 -7.112 1.00 0.00 N ATOM 241 NH2 ARG A 14 8.783 5.573 -7.834 1.00 0.00 N ATOM 0 H ARG A 14 4.487 2.734 -4.952 1.00 0.00 H new ATOM 0 HA ARG A 14 3.185 1.208 -6.558 1.00 0.00 H new ATOM 0 HB2 ARG A 14 6.220 1.190 -6.796 1.00 0.00 H new ATOM 0 HB3 ARG A 14 5.050 1.201 -8.101 1.00 0.00 H new ATOM 0 HG2 ARG A 14 4.327 3.508 -6.911 1.00 0.00 H new ATOM 0 HG3 ARG A 14 5.993 3.455 -6.372 1.00 0.00 H new ATOM 0 HD2 ARG A 14 5.689 2.790 -9.230 1.00 0.00 H new ATOM 0 HD3 ARG A 14 5.098 4.392 -8.837 1.00 0.00 H new ATOM 0 HE ARG A 14 7.848 3.584 -8.996 1.00 0.00 H new ATOM 0 HH11 ARG A 14 5.652 5.596 -7.087 1.00 0.00 H new ATOM 0 HH12 ARG A 14 6.925 6.722 -6.603 1.00 0.00 H new ATOM 0 HH21 ARG A 14 9.469 5.037 -8.366 1.00 0.00 H new ATOM 0 HH22 ARG A 14 9.073 6.407 -7.323 1.00 0.00 H new ATOM 255 N ARG A 15 3.233 -1.190 -5.877 1.00 0.00 N ATOM 256 CA ARG A 15 3.255 -2.643 -5.728 1.00 0.00 C ATOM 257 C ARG A 15 1.848 -3.192 -5.504 1.00 0.00 C ATOM 258 O ARG A 15 1.194 -3.657 -6.440 1.00 0.00 O ATOM 259 CB ARG A 15 4.175 -3.055 -4.573 1.00 0.00 C ATOM 260 CG ARG A 15 5.464 -3.722 -5.031 1.00 0.00 C ATOM 261 CD ARG A 15 5.229 -5.169 -5.435 1.00 0.00 C ATOM 262 NE ARG A 15 4.368 -5.276 -6.609 1.00 0.00 N ATOM 263 CZ ARG A 15 4.749 -4.949 -7.841 1.00 0.00 C ATOM 264 NH1 ARG A 15 5.977 -4.498 -8.066 1.00 0.00 N ATOM 265 NH2 ARG A 15 3.902 -5.073 -8.854 1.00 0.00 N ATOM 0 H ARG A 15 2.298 -0.783 -5.889 1.00 0.00 H new ATOM 0 HA ARG A 15 3.645 -3.068 -6.653 1.00 0.00 H new ATOM 0 HB2 ARG A 15 4.422 -2.172 -3.983 1.00 0.00 H new ATOM 0 HB3 ARG A 15 3.636 -3.737 -3.915 1.00 0.00 H new ATOM 0 HG2 ARG A 15 5.881 -3.171 -5.874 1.00 0.00 H new ATOM 0 HG3 ARG A 15 6.201 -3.682 -4.229 1.00 0.00 H new ATOM 0 HD2 ARG A 15 6.186 -5.647 -5.643 1.00 0.00 H new ATOM 0 HD3 ARG A 15 4.777 -5.709 -4.603 1.00 0.00 H new ATOM 0 HE ARG A 15 3.418 -5.622 -6.477 1.00 0.00 H new ATOM 0 HH11 ARG A 15 6.634 -4.401 -7.292 1.00 0.00 H new ATOM 0 HH12 ARG A 15 6.263 -4.249 -9.013 1.00 0.00 H new ATOM 0 HH21 ARG A 15 2.957 -5.419 -8.689 1.00 0.00 H new ATOM 0 HH22 ARG A 15 4.196 -4.822 -9.798 1.00 0.00 H new ATOM 279 N CYS A 16 1.394 -3.137 -4.262 1.00 0.00 N ATOM 280 CA CYS A 16 0.067 -3.628 -3.896 1.00 0.00 C ATOM 281 C CYS A 16 -0.101 -5.093 -4.286 1.00 0.00 C ATOM 282 O CYS A 16 -1.175 -5.513 -4.714 1.00 0.00 O ATOM 283 CB CYS A 16 -1.024 -2.785 -4.563 1.00 0.00 C ATOM 284 SG CYS A 16 -2.720 -3.104 -3.953 1.00 0.00 S ATOM 0 H CYS A 16 1.927 -2.754 -3.481 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.031 -3.543 -2.814 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.791 -1.731 -4.413 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.999 -2.968 -5.637 1.00 0.00 H new ATOM 289 N ARG A 17 0.969 -5.868 -4.134 1.00 0.00 N ATOM 290 CA ARG A 17 0.937 -7.287 -4.471 1.00 0.00 C ATOM 291 C ARG A 17 -0.046 -8.039 -3.579 1.00 0.00 C ATOM 292 O ARG A 17 0.380 -8.535 -2.516 1.00 0.00 O ATOM 293 CB ARG A 17 2.333 -7.896 -4.336 1.00 0.00 C ATOM 294 CG ARG A 17 2.436 -9.306 -4.896 1.00 0.00 C ATOM 295 CD ARG A 17 3.697 -9.487 -5.730 1.00 0.00 C ATOM 296 NE ARG A 17 4.879 -8.956 -5.055 1.00 0.00 N ATOM 297 CZ ARG A 17 6.019 -8.662 -5.677 1.00 0.00 C ATOM 298 NH1 ARG A 17 6.136 -8.848 -6.986 1.00 0.00 N ATOM 299 NH2 ARG A 17 7.043 -8.183 -4.987 1.00 0.00 N ATOM 300 OXT ARG A 17 -1.236 -8.122 -3.951 1.00 0.00 O ATOM 0 H ARG A 17 1.867 -5.538 -3.780 1.00 0.00 H new ATOM 0 HA ARG A 17 0.605 -7.380 -5.505 1.00 0.00 H new ATOM 0 HB2 ARG A 17 3.051 -7.256 -4.849 1.00 0.00 H new ATOM 0 HB3 ARG A 17 2.614 -7.910 -3.283 1.00 0.00 H new ATOM 0 HG2 ARG A 17 2.435 -10.025 -4.076 1.00 0.00 H new ATOM 0 HG3 ARG A 17 1.560 -9.520 -5.509 1.00 0.00 H new ATOM 0 HD2 ARG A 17 3.844 -10.546 -5.940 1.00 0.00 H new ATOM 0 HD3 ARG A 17 3.572 -8.986 -6.690 1.00 0.00 H new ATOM 0 HE ARG A 17 4.828 -8.801 -4.048 1.00 0.00 H new ATOM 0 HH11 ARG A 17 5.350 -9.218 -7.521 1.00 0.00 H new ATOM 0 HH12 ARG A 17 7.012 -8.621 -7.457 1.00 0.00 H new ATOM 0 HH21 ARG A 17 6.958 -8.040 -3.981 1.00 0.00 H new ATOM 0 HH22 ARG A 17 7.917 -7.957 -5.462 1.00 0.00 H new TER 314 ARG A 17