USER MOD reduce.3.24.130724 H: found=0, std=0, add=157, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 157 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 NoAdj-H: A 1 ARG H1 : A 1 ARG N : A 18 GLY C :(NH2R) USER MOD NoAdj-H: A 1 ARG H2 : A 1 ARG N : A 18 GLY C :(NH2R) USER MOD Single : A 1 ARG N :NH3+ 180:sc= -0.315 (180deg=-0.315) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 12.448 -0.328 1.158 1.00 0.00 N ATOM 2 CA ARG A 1 12.534 1.069 1.557 1.00 0.00 C ATOM 3 C ARG A 1 11.347 1.823 0.959 1.00 0.00 C ATOM 4 O ARG A 1 11.173 3.024 1.183 1.00 0.00 O ATOM 5 CB ARG A 1 13.827 1.679 0.992 1.00 0.00 C ATOM 6 CG ARG A 1 13.803 1.768 -0.527 1.00 0.00 C ATOM 7 CD ARG A 1 15.080 2.284 -1.122 1.00 0.00 C ATOM 8 NE ARG A 1 14.910 2.492 -2.565 1.00 0.00 N ATOM 9 CZ ARG A 1 15.784 2.149 -3.522 1.00 0.00 C ATOM 10 NH1 ARG A 1 16.908 1.505 -3.216 1.00 0.00 N ATOM 11 NH2 ARG A 1 15.514 2.433 -4.788 1.00 0.00 N ATOM 0 H3 ARG A 1 13.251 -0.854 1.559 1.00 0.00 H new ATOM 0 HA ARG A 1 12.528 1.142 2.645 1.00 0.00 H new ATOM 0 HB2 ARG A 1 13.970 2.675 1.411 1.00 0.00 H new ATOM 0 HB3 ARG A 1 14.679 1.076 1.306 1.00 0.00 H new ATOM 0 HG2 ARG A 1 13.595 0.779 -0.937 1.00 0.00 H new ATOM 0 HG3 ARG A 1 12.982 2.418 -0.831 1.00 0.00 H new ATOM 0 HD2 ARG A 1 15.363 3.221 -0.642 1.00 0.00 H new ATOM 0 HD3 ARG A 1 15.888 1.576 -0.940 1.00 0.00 H new ATOM 0 HE ARG A 1 14.045 2.940 -2.868 1.00 0.00 H new ATOM 0 HH11 ARG A 1 17.112 1.267 -2.245 1.00 0.00 H new ATOM 0 HH12 ARG A 1 17.566 1.249 -3.952 1.00 0.00 H new ATOM 0 HH21 ARG A 1 14.645 2.910 -5.030 1.00 0.00 H new ATOM 0 HH22 ARG A 1 16.175 2.175 -5.521 1.00 0.00 H new ATOM 25 N TRP A 2 10.542 1.108 0.203 1.00 0.00 N ATOM 26 CA TRP A 2 9.497 1.700 -0.586 1.00 0.00 C ATOM 27 C TRP A 2 8.134 1.490 0.036 1.00 0.00 C ATOM 28 O TRP A 2 7.661 0.360 0.163 1.00 0.00 O ATOM 29 CB TRP A 2 9.576 1.117 -2.002 1.00 0.00 C ATOM 30 CG TRP A 2 8.577 1.637 -2.993 1.00 0.00 C ATOM 31 CD1 TRP A 2 8.076 2.902 -3.090 1.00 0.00 C ATOM 32 CD2 TRP A 2 8.007 0.897 -4.075 1.00 0.00 C ATOM 33 NE1 TRP A 2 7.199 2.978 -4.146 1.00 0.00 N ATOM 34 CE2 TRP A 2 7.146 1.764 -4.770 1.00 0.00 C ATOM 35 CE3 TRP A 2 8.137 -0.419 -4.517 1.00 0.00 C ATOM 36 CZ2 TRP A 2 6.419 1.353 -5.882 1.00 0.00 C ATOM 37 CZ3 TRP A 2 7.419 -0.823 -5.623 1.00 0.00 C ATOM 38 CH2 TRP A 2 6.570 0.063 -6.292 1.00 0.00 C ATOM 0 H TRP A 2 10.599 0.093 0.122 1.00 0.00 H new ATOM 0 HA TRP A 2 9.639 2.780 -0.629 1.00 0.00 H new ATOM 0 HB2 TRP A 2 10.576 1.305 -2.394 1.00 0.00 H new ATOM 0 HB3 TRP A 2 9.458 0.036 -1.933 1.00 0.00 H new ATOM 0 HD1 TRP A 2 8.330 3.722 -2.435 1.00 0.00 H new ATOM 0 HE1 TRP A 2 6.672 3.808 -4.420 1.00 0.00 H new ATOM 0 HE3 TRP A 2 8.788 -1.110 -4.002 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 5.759 2.032 -6.401 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 7.514 -1.839 -5.977 1.00 0.00 H new ATOM 0 HH2 TRP A 2 6.021 -0.284 -7.155 1.00 0.00 H new ATOM 49 N CYS A 3 7.538 2.574 0.447 1.00 0.00 N ATOM 50 CA CYS A 3 6.215 2.577 1.008 1.00 0.00 C ATOM 51 C CYS A 3 5.269 3.235 0.043 1.00 0.00 C ATOM 52 O CYS A 3 5.459 4.405 -0.333 1.00 0.00 O ATOM 53 CB CYS A 3 6.184 3.326 2.337 1.00 0.00 C ATOM 54 SG CYS A 3 7.205 2.588 3.653 1.00 0.00 S ATOM 0 H CYS A 3 7.966 3.499 0.401 1.00 0.00 H new ATOM 0 HA CYS A 3 5.913 1.545 1.188 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.517 4.350 2.169 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.152 3.380 2.684 1.00 0.00 H new ATOM 59 N PHE A 4 4.294 2.500 -0.380 1.00 0.00 N ATOM 60 CA PHE A 4 3.296 2.988 -1.284 1.00 0.00 C ATOM 61 C PHE A 4 1.926 2.673 -0.733 1.00 0.00 C ATOM 62 O PHE A 4 1.774 1.760 0.083 1.00 0.00 O ATOM 63 CB PHE A 4 3.492 2.394 -2.699 1.00 0.00 C ATOM 64 CG PHE A 4 3.575 0.886 -2.752 1.00 0.00 C ATOM 65 CD1 PHE A 4 4.793 0.247 -2.632 1.00 0.00 C ATOM 66 CD2 PHE A 4 2.444 0.115 -2.926 1.00 0.00 C ATOM 67 CE1 PHE A 4 4.882 -1.123 -2.683 1.00 0.00 C ATOM 68 CE2 PHE A 4 2.531 -1.264 -2.978 1.00 0.00 C ATOM 69 CZ PHE A 4 3.752 -1.881 -2.853 1.00 0.00 C ATOM 0 H PHE A 4 4.163 1.527 -0.105 1.00 0.00 H new ATOM 0 HA PHE A 4 3.393 4.070 -1.378 1.00 0.00 H new ATOM 0 HB2 PHE A 4 2.666 2.720 -3.331 1.00 0.00 H new ATOM 0 HB3 PHE A 4 4.404 2.809 -3.128 1.00 0.00 H new ATOM 0 HD1 PHE A 4 5.690 0.833 -2.496 1.00 0.00 H new ATOM 0 HD2 PHE A 4 1.481 0.594 -3.023 1.00 0.00 H new ATOM 0 HE1 PHE A 4 5.844 -1.604 -2.589 1.00 0.00 H new ATOM 0 HE2 PHE A 4 1.639 -1.856 -3.117 1.00 0.00 H new ATOM 0 HZ PHE A 4 3.822 -2.958 -2.888 1.00 0.00 H new ATOM 79 N ARG A 5 0.948 3.418 -1.145 1.00 0.00 N ATOM 80 CA ARG A 5 -0.394 3.228 -0.676 1.00 0.00 C ATOM 81 C ARG A 5 -1.237 2.652 -1.790 1.00 0.00 C ATOM 82 O ARG A 5 -1.325 3.230 -2.871 1.00 0.00 O ATOM 83 CB ARG A 5 -0.982 4.558 -0.203 1.00 0.00 C ATOM 84 CG ARG A 5 -2.389 4.460 0.363 1.00 0.00 C ATOM 85 CD ARG A 5 -2.927 5.827 0.764 1.00 0.00 C ATOM 86 NE ARG A 5 -3.032 6.746 -0.374 1.00 0.00 N ATOM 87 CZ ARG A 5 -3.703 7.905 -0.374 1.00 0.00 C ATOM 88 NH1 ARG A 5 -4.368 8.313 0.709 1.00 0.00 N ATOM 89 NH2 ARG A 5 -3.707 8.651 -1.464 1.00 0.00 N ATOM 0 H ARG A 5 1.055 4.177 -1.817 1.00 0.00 H new ATOM 0 HA ARG A 5 -0.387 2.536 0.166 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -0.326 4.980 0.559 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -0.989 5.256 -1.040 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -3.050 4.011 -0.379 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -2.388 3.800 1.230 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -3.909 5.707 1.222 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -2.274 6.263 1.520 1.00 0.00 H new ATOM 0 HE ARG A 5 -2.555 6.481 -1.236 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -4.370 7.739 1.552 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -4.874 9.198 0.693 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -3.202 8.343 -2.295 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -4.215 9.536 -1.475 1.00 0.00 H new ATOM 103 N VAL A 6 -1.815 1.514 -1.547 1.00 0.00 N ATOM 104 CA VAL A 6 -2.691 0.897 -2.517 1.00 0.00 C ATOM 105 C VAL A 6 -4.110 1.090 -2.044 1.00 0.00 C ATOM 106 O VAL A 6 -4.397 0.886 -0.862 1.00 0.00 O ATOM 107 CB VAL A 6 -2.411 -0.626 -2.683 1.00 0.00 C ATOM 108 CG1 VAL A 6 -3.319 -1.246 -3.742 1.00 0.00 C ATOM 109 CG2 VAL A 6 -0.960 -0.875 -3.035 1.00 0.00 C ATOM 0 H VAL A 6 -1.699 0.986 -0.682 1.00 0.00 H new ATOM 0 HA VAL A 6 -2.520 1.364 -3.487 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.626 -1.102 -1.726 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -3.098 -2.309 -3.833 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.361 -1.116 -3.449 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -3.147 -0.756 -4.700 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -0.791 -1.946 -3.145 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.721 -0.372 -3.972 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.321 -0.487 -2.242 1.00 0.00 H new ATOM 119 N CYS A 7 -4.968 1.515 -2.920 1.00 0.00 N ATOM 120 CA CYS A 7 -6.350 1.714 -2.579 1.00 0.00 C ATOM 121 C CYS A 7 -7.225 0.839 -3.433 1.00 0.00 C ATOM 122 O CYS A 7 -7.234 0.961 -4.662 1.00 0.00 O ATOM 123 CB CYS A 7 -6.758 3.178 -2.726 1.00 0.00 C ATOM 124 SG CYS A 7 -5.881 4.336 -1.619 1.00 0.00 S ATOM 0 H CYS A 7 -4.735 1.734 -3.889 1.00 0.00 H new ATOM 0 HA CYS A 7 -6.480 1.437 -1.533 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -6.588 3.486 -3.758 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -7.829 3.262 -2.541 1.00 0.00 H new ATOM 129 N TYR A 8 -7.926 -0.063 -2.811 1.00 0.00 N ATOM 130 CA TYR A 8 -8.821 -0.922 -3.520 1.00 0.00 C ATOM 131 C TYR A 8 -10.121 -0.998 -2.747 1.00 0.00 C ATOM 132 O TYR A 8 -10.097 -1.182 -1.524 1.00 0.00 O ATOM 133 CB TYR A 8 -8.205 -2.335 -3.725 1.00 0.00 C ATOM 134 CG TYR A 8 -8.148 -3.207 -2.478 1.00 0.00 C ATOM 135 CD1 TYR A 8 -7.249 -2.952 -1.460 1.00 0.00 C ATOM 136 CD2 TYR A 8 -9.011 -4.283 -2.329 1.00 0.00 C ATOM 137 CE1 TYR A 8 -7.210 -3.742 -0.330 1.00 0.00 C ATOM 138 CE2 TYR A 8 -8.978 -5.078 -1.204 1.00 0.00 C ATOM 139 CZ TYR A 8 -8.076 -4.800 -0.208 1.00 0.00 C ATOM 140 OH TYR A 8 -8.034 -5.583 0.914 1.00 0.00 O ATOM 0 H TYR A 8 -7.892 -0.222 -1.804 1.00 0.00 H new ATOM 0 HA TYR A 8 -9.007 -0.516 -4.514 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -8.782 -2.858 -4.488 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -7.193 -2.219 -4.114 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -6.566 -2.121 -1.551 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -9.723 -4.502 -3.111 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -6.501 -3.529 0.456 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -9.656 -5.913 -1.107 1.00 0.00 H new ATOM 0 HH TYR A 8 -8.711 -6.288 0.846 1.00 0.00 H new ATOM 150 N ARG A 9 -11.243 -0.736 -3.426 1.00 0.00 N ATOM 151 CA ARG A 9 -12.588 -0.892 -2.836 1.00 0.00 C ATOM 152 C ARG A 9 -12.814 0.108 -1.653 1.00 0.00 C ATOM 153 O ARG A 9 -13.778 0.009 -0.891 1.00 0.00 O ATOM 154 CB ARG A 9 -12.732 -2.374 -2.413 1.00 0.00 C ATOM 155 CG ARG A 9 -14.036 -2.803 -1.787 1.00 0.00 C ATOM 156 CD ARG A 9 -13.957 -4.270 -1.474 1.00 0.00 C ATOM 157 NE ARG A 9 -15.122 -4.787 -0.765 1.00 0.00 N ATOM 158 CZ ARG A 9 -15.361 -6.088 -0.596 1.00 0.00 C ATOM 159 NH1 ARG A 9 -14.597 -6.991 -1.219 1.00 0.00 N ATOM 160 NH2 ARG A 9 -16.374 -6.487 0.170 1.00 0.00 N ATOM 0 H ARG A 9 -11.251 -0.412 -4.393 1.00 0.00 H new ATOM 0 HA ARG A 9 -13.364 -0.647 -3.561 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -12.565 -2.992 -3.295 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -11.932 -2.601 -1.709 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -14.225 -2.232 -0.878 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -14.865 -2.605 -2.466 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -13.835 -4.824 -2.405 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -13.067 -4.456 -0.874 1.00 0.00 H new ATOM 0 HE ARG A 9 -15.789 -4.119 -0.378 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -13.834 -6.684 -1.822 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -14.778 -7.987 -1.092 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -16.969 -5.797 0.629 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -16.555 -7.483 0.298 1.00 0.00 H new ATOM 174 N GLY A 10 -11.947 1.086 -1.548 1.00 0.00 N ATOM 175 CA GLY A 10 -12.040 2.047 -0.480 1.00 0.00 C ATOM 176 C GLY A 10 -11.052 1.763 0.629 1.00 0.00 C ATOM 177 O GLY A 10 -10.980 2.499 1.616 1.00 0.00 O ATOM 0 H GLY A 10 -11.169 1.236 -2.190 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -11.862 3.047 -0.876 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -13.052 2.040 -0.074 1.00 0.00 H new ATOM 181 N ILE A 11 -10.295 0.709 0.480 1.00 0.00 N ATOM 182 CA ILE A 11 -9.312 0.343 1.466 1.00 0.00 C ATOM 183 C ILE A 11 -7.949 0.759 0.991 1.00 0.00 C ATOM 184 O ILE A 11 -7.434 0.236 0.001 1.00 0.00 O ATOM 185 CB ILE A 11 -9.330 -1.183 1.791 1.00 0.00 C ATOM 186 CG1 ILE A 11 -10.708 -1.599 2.337 1.00 0.00 C ATOM 187 CG2 ILE A 11 -8.221 -1.555 2.788 1.00 0.00 C ATOM 188 CD1 ILE A 11 -11.129 -0.846 3.593 1.00 0.00 C ATOM 0 H ILE A 11 -10.341 0.082 -0.324 1.00 0.00 H new ATOM 0 HA ILE A 11 -9.560 0.864 2.391 1.00 0.00 H new ATOM 0 HB ILE A 11 -9.141 -1.726 0.865 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -11.458 -1.440 1.562 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -10.695 -2.667 2.553 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -8.260 -2.625 2.994 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -7.250 -1.303 2.363 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -8.365 -1.002 3.716 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -12.110 -1.196 3.915 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -10.402 -1.024 4.385 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -11.177 0.222 3.378 1.00 0.00 H new ATOM 200 N CYS A 12 -7.407 1.724 1.656 1.00 0.00 N ATOM 201 CA CYS A 12 -6.105 2.224 1.370 1.00 0.00 C ATOM 202 C CYS A 12 -5.137 1.744 2.420 1.00 0.00 C ATOM 203 O CYS A 12 -5.309 2.019 3.615 1.00 0.00 O ATOM 204 CB CYS A 12 -6.124 3.739 1.341 1.00 0.00 C ATOM 205 SG CYS A 12 -7.109 4.463 -0.007 1.00 0.00 S ATOM 0 H CYS A 12 -7.869 2.198 2.432 1.00 0.00 H new ATOM 0 HA CYS A 12 -5.789 1.857 0.393 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -6.513 4.102 2.292 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -5.099 4.100 1.258 1.00 0.00 H new ATOM 210 N TYR A 13 -4.149 1.020 2.007 1.00 0.00 N ATOM 211 CA TYR A 13 -3.162 0.514 2.924 1.00 0.00 C ATOM 212 C TYR A 13 -1.784 0.933 2.498 1.00 0.00 C ATOM 213 O TYR A 13 -1.495 1.029 1.292 1.00 0.00 O ATOM 214 CB TYR A 13 -3.251 -1.021 3.086 1.00 0.00 C ATOM 215 CG TYR A 13 -3.051 -1.834 1.812 1.00 0.00 C ATOM 216 CD1 TYR A 13 -1.804 -2.373 1.473 1.00 0.00 C ATOM 217 CD2 TYR A 13 -4.113 -2.078 0.957 1.00 0.00 C ATOM 218 CE1 TYR A 13 -1.645 -3.119 0.329 1.00 0.00 C ATOM 219 CE2 TYR A 13 -3.948 -2.823 -0.185 1.00 0.00 C ATOM 220 CZ TYR A 13 -2.714 -3.341 -0.491 1.00 0.00 C ATOM 221 OH TYR A 13 -2.553 -4.093 -1.618 1.00 0.00 O ATOM 0 H TYR A 13 -3.997 0.760 1.033 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.371 0.948 3.902 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.505 -1.335 3.816 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.228 -1.268 3.503 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -0.956 -2.200 2.119 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.087 -1.676 1.192 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.677 -3.528 0.080 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.787 -3.001 -0.841 1.00 0.00 H new ATOM 0 HH TYR A 13 -3.408 -4.158 -2.093 1.00 0.00 H new ATOM 231 N ARG A 14 -0.959 1.220 3.463 1.00 0.00 N ATOM 232 CA ARG A 14 0.402 1.572 3.219 1.00 0.00 C ATOM 233 C ARG A 14 1.230 0.319 3.256 1.00 0.00 C ATOM 234 O ARG A 14 1.293 -0.371 4.274 1.00 0.00 O ATOM 235 CB ARG A 14 0.898 2.570 4.254 1.00 0.00 C ATOM 236 CG ARG A 14 2.385 2.848 4.169 1.00 0.00 C ATOM 237 CD ARG A 14 2.803 3.831 5.219 1.00 0.00 C ATOM 238 NE ARG A 14 4.261 3.950 5.314 1.00 0.00 N ATOM 239 CZ ARG A 14 4.943 5.088 5.470 1.00 0.00 C ATOM 240 NH1 ARG A 14 4.324 6.267 5.413 1.00 0.00 N ATOM 241 NH2 ARG A 14 6.256 5.041 5.657 1.00 0.00 N ATOM 0 H ARG A 14 -1.219 1.215 4.449 1.00 0.00 H new ATOM 0 HA ARG A 14 0.488 2.046 2.241 1.00 0.00 H new ATOM 0 HB2 ARG A 14 0.355 3.507 4.132 1.00 0.00 H new ATOM 0 HB3 ARG A 14 0.664 2.194 5.250 1.00 0.00 H new ATOM 0 HG2 ARG A 14 2.941 1.919 4.293 1.00 0.00 H new ATOM 0 HG3 ARG A 14 2.631 3.238 3.181 1.00 0.00 H new ATOM 0 HD2 ARG A 14 2.374 4.807 4.992 1.00 0.00 H new ATOM 0 HD3 ARG A 14 2.401 3.523 6.184 1.00 0.00 H new ATOM 0 HE ARG A 14 4.803 3.088 5.256 1.00 0.00 H new ATOM 0 HH11 ARG A 14 3.318 6.307 5.249 1.00 0.00 H new ATOM 0 HH12 ARG A 14 4.856 7.129 5.534 1.00 0.00 H new ATOM 0 HH21 ARG A 14 6.736 4.141 5.681 1.00 0.00 H new ATOM 0 HH22 ARG A 14 6.785 5.905 5.777 1.00 0.00 H new ATOM 255 N LYS A 15 1.811 0.009 2.167 1.00 0.00 N ATOM 256 CA LYS A 15 2.594 -1.166 2.045 1.00 0.00 C ATOM 257 C LYS A 15 4.055 -0.782 1.888 1.00 0.00 C ATOM 258 O LYS A 15 4.410 -0.044 0.973 1.00 0.00 O ATOM 259 CB LYS A 15 2.098 -1.997 0.863 1.00 0.00 C ATOM 260 CG LYS A 15 2.699 -3.390 0.773 1.00 0.00 C ATOM 261 CD LYS A 15 2.406 -4.241 2.022 1.00 0.00 C ATOM 262 CE LYS A 15 0.926 -4.422 2.279 1.00 0.00 C ATOM 263 NZ LYS A 15 0.659 -5.309 3.425 1.00 0.00 N ATOM 0 H LYS A 15 1.760 0.569 1.316 1.00 0.00 H new ATOM 0 HA LYS A 15 2.498 -1.777 2.943 1.00 0.00 H new ATOM 0 HB2 LYS A 15 1.014 -2.087 0.928 1.00 0.00 H new ATOM 0 HB3 LYS A 15 2.318 -1.460 -0.060 1.00 0.00 H new ATOM 0 HG2 LYS A 15 2.304 -3.896 -0.108 1.00 0.00 H new ATOM 0 HG3 LYS A 15 3.778 -3.309 0.638 1.00 0.00 H new ATOM 0 HD2 LYS A 15 2.871 -5.220 1.906 1.00 0.00 H new ATOM 0 HD3 LYS A 15 2.865 -3.771 2.891 1.00 0.00 H new ATOM 0 HE2 LYS A 15 0.470 -3.449 2.462 1.00 0.00 H new ATOM 0 HE3 LYS A 15 0.453 -4.833 1.387 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -0.368 -5.401 3.561 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 1.070 -6.247 3.241 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 1.087 -4.906 4.283 1.00 0.00 H new ATOM 277 N CYS A 16 4.870 -1.241 2.786 1.00 0.00 N ATOM 278 CA CYS A 16 6.280 -0.961 2.753 1.00 0.00 C ATOM 279 C CYS A 16 7.075 -2.209 2.431 1.00 0.00 C ATOM 280 O CYS A 16 7.000 -3.216 3.150 1.00 0.00 O ATOM 281 CB CYS A 16 6.744 -0.367 4.084 1.00 0.00 C ATOM 282 SG CYS A 16 5.966 1.226 4.502 1.00 0.00 S ATOM 0 H CYS A 16 4.578 -1.825 3.570 1.00 0.00 H new ATOM 0 HA CYS A 16 6.457 -0.230 1.964 1.00 0.00 H new ATOM 0 HB2 CYS A 16 6.534 -1.081 4.880 1.00 0.00 H new ATOM 0 HB3 CYS A 16 7.825 -0.233 4.052 1.00 0.00 H new ATOM 287 N ARG A 17 7.805 -2.152 1.349 1.00 0.00 N ATOM 288 CA ARG A 17 8.675 -3.223 0.941 1.00 0.00 C ATOM 289 C ARG A 17 10.075 -2.667 0.741 1.00 0.00 C ATOM 290 O ARG A 17 10.289 -1.759 -0.074 1.00 0.00 O ATOM 291 CB ARG A 17 8.163 -3.927 -0.336 1.00 0.00 C ATOM 292 CG ARG A 17 7.905 -2.995 -1.509 1.00 0.00 C ATOM 293 CD ARG A 17 7.620 -3.757 -2.796 1.00 0.00 C ATOM 294 NE ARG A 17 6.432 -4.625 -2.724 1.00 0.00 N ATOM 295 CZ ARG A 17 6.050 -5.459 -3.711 1.00 0.00 C ATOM 296 NH1 ARG A 17 6.788 -5.579 -4.807 1.00 0.00 N ATOM 297 NH2 ARG A 17 4.943 -6.170 -3.589 1.00 0.00 N ATOM 0 H ARG A 17 7.812 -1.350 0.718 1.00 0.00 H new ATOM 0 HA ARG A 17 8.692 -3.982 1.723 1.00 0.00 H new ATOM 0 HB2 ARG A 17 8.892 -4.678 -0.639 1.00 0.00 H new ATOM 0 HB3 ARG A 17 7.240 -4.456 -0.099 1.00 0.00 H new ATOM 0 HG2 ARG A 17 7.060 -2.347 -1.277 1.00 0.00 H new ATOM 0 HG3 ARG A 17 8.771 -2.349 -1.655 1.00 0.00 H new ATOM 0 HD2 ARG A 17 7.487 -3.042 -3.608 1.00 0.00 H new ATOM 0 HD3 ARG A 17 8.489 -4.366 -3.046 1.00 0.00 H new ATOM 0 HE ARG A 17 5.865 -4.593 -1.877 1.00 0.00 H new ATOM 0 HH11 ARG A 17 7.648 -5.039 -4.905 1.00 0.00 H new ATOM 0 HH12 ARG A 17 6.496 -6.211 -5.552 1.00 0.00 H new ATOM 0 HH21 ARG A 17 4.375 -6.088 -2.746 1.00 0.00 H new ATOM 0 HH22 ARG A 17 4.657 -6.800 -4.338 1.00 0.00 H new ATOM 311 N GLY A 18 11.005 -3.161 1.514 1.00 0.00 N ATOM 312 CA GLY A 18 12.368 -2.697 1.438 1.00 0.00 C ATOM 313 C GLY A 18 12.491 -1.310 2.016 1.00 0.00 C ATOM 314 O GLY A 18 12.583 -1.145 3.236 1.00 0.00 O ATOM 0 H GLY A 18 10.844 -3.890 2.209 1.00 0.00 H new ATOM 0 HA2 GLY A 18 13.021 -3.381 1.979 1.00 0.00 H new ATOM 0 HA3 GLY A 18 12.699 -2.694 0.400 1.00 0.00 H new TER 318 GLY A 18