USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 214 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 5 TYR OH : rot -171:sc= 1.26 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 HIS : no HD1:sc=-0.00455 X(o=-0.0045,f=-0.27) USER MOD Single : A 12 LYS NZ :NH3+ -130:sc= 0.0293 (180deg=-1.16!) USER MOD Single : A 20 THR OG1 : rot 180:sc=0.000868 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 29 N LEU A 3 5.410 7.269 1.315 1.00 0.00 N ATOM 30 CA LEU A 3 5.835 6.087 2.054 1.00 0.00 C ATOM 31 C LEU A 3 4.894 4.928 1.763 1.00 0.00 C ATOM 32 O LEU A 3 3.719 4.973 2.118 1.00 0.00 O ATOM 33 CB LEU A 3 5.874 6.351 3.567 1.00 0.00 C ATOM 34 CG LEU A 3 7.132 7.051 4.097 1.00 0.00 C ATOM 35 CD1 LEU A 3 8.387 6.334 3.624 1.00 0.00 C ATOM 36 CD2 LEU A 3 7.160 8.514 3.688 1.00 0.00 C ATOM 0 HA LEU A 3 6.844 5.835 1.727 1.00 0.00 H new ATOM 0 HB2 LEU A 3 5.007 6.956 3.832 1.00 0.00 H new ATOM 0 HB3 LEU A 3 5.768 5.398 4.085 1.00 0.00 H new ATOM 0 HG LEU A 3 7.104 7.010 5.186 1.00 0.00 H new ATOM 0 HD11 LEU A 3 9.267 6.847 4.011 1.00 0.00 H new ATOM 0 HD12 LEU A 3 8.377 5.306 3.987 1.00 0.00 H new ATOM 0 HD13 LEU A 3 8.417 6.334 2.534 1.00 0.00 H new ATOM 0 HD21 LEU A 3 8.063 8.984 4.078 1.00 0.00 H new ATOM 0 HD22 LEU A 3 7.153 8.588 2.601 1.00 0.00 H new ATOM 0 HD23 LEU A 3 6.284 9.021 4.092 1.00 0.00 H new ATOM 48 N CYS A 4 5.413 3.898 1.118 1.00 0.00 N ATOM 49 CA CYS A 4 4.613 2.728 0.784 1.00 0.00 C ATOM 50 C CYS A 4 4.290 1.912 2.028 1.00 0.00 C ATOM 51 O CYS A 4 5.130 1.750 2.913 1.00 0.00 O ATOM 52 CB CYS A 4 5.336 1.840 -0.229 1.00 0.00 C ATOM 53 SG CYS A 4 5.205 2.367 -1.976 1.00 0.00 S ATOM 0 H CYS A 4 6.385 3.846 0.814 1.00 0.00 H new ATOM 0 HA CYS A 4 3.683 3.088 0.343 1.00 0.00 H new ATOM 0 HB2 CYS A 4 6.391 1.796 0.041 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.943 0.827 -0.143 1.00 0.00 H new ATOM 58 N TYR A 5 3.078 1.383 2.073 1.00 0.00 N ATOM 59 CA TYR A 5 2.648 0.564 3.190 1.00 0.00 C ATOM 60 C TYR A 5 2.079 -0.746 2.667 1.00 0.00 C ATOM 61 O TYR A 5 1.702 -0.844 1.493 1.00 0.00 O ATOM 62 CB TYR A 5 1.636 1.310 4.080 1.00 0.00 C ATOM 63 CG TYR A 5 0.216 1.388 3.546 1.00 0.00 C ATOM 64 CD1 TYR A 5 -0.683 0.344 3.744 1.00 0.00 C ATOM 65 CD2 TYR A 5 -0.235 2.519 2.880 1.00 0.00 C ATOM 66 CE1 TYR A 5 -1.984 0.424 3.286 1.00 0.00 C ATOM 67 CE2 TYR A 5 -1.536 2.608 2.425 1.00 0.00 C ATOM 68 CZ TYR A 5 -2.406 1.558 2.629 1.00 0.00 C ATOM 69 OH TYR A 5 -3.704 1.648 2.180 1.00 0.00 O ATOM 0 H TYR A 5 2.374 1.508 1.346 1.00 0.00 H new ATOM 0 HA TYR A 5 3.510 0.344 3.819 1.00 0.00 H new ATOM 0 HB2 TYR A 5 1.611 0.824 5.055 1.00 0.00 H new ATOM 0 HB3 TYR A 5 2.000 2.325 4.239 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -0.358 -0.544 4.265 1.00 0.00 H new ATOM 0 HD2 TYR A 5 0.443 3.343 2.715 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -2.666 -0.398 3.442 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -1.871 3.497 1.911 1.00 0.00 H new ATOM 0 HH TYR A 5 -3.801 2.444 1.617 1.00 0.00 H new ATOM 79 N CYS A 6 2.056 -1.752 3.522 1.00 0.00 N ATOM 80 CA CYS A 6 1.567 -3.065 3.141 1.00 0.00 C ATOM 81 C CYS A 6 0.045 -3.152 3.209 1.00 0.00 C ATOM 82 O CYS A 6 -0.540 -3.231 4.291 1.00 0.00 O ATOM 83 CB CYS A 6 2.199 -4.128 4.038 1.00 0.00 C ATOM 84 SG CYS A 6 4.019 -4.143 3.973 1.00 0.00 S ATOM 0 H CYS A 6 2.372 -1.684 4.490 1.00 0.00 H new ATOM 0 HA CYS A 6 1.853 -3.241 2.104 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.881 -3.960 5.067 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.825 -5.109 3.745 1.00 0.00 H new ATOM 89 N GLY A 7 -0.581 -3.168 2.039 1.00 0.00 N ATOM 90 CA GLY A 7 -2.019 -3.284 1.956 1.00 0.00 C ATOM 91 C GLY A 7 -2.457 -4.700 2.255 1.00 0.00 C ATOM 92 O GLY A 7 -1.825 -5.655 1.792 1.00 0.00 O ATOM 0 H GLY A 7 -0.109 -3.102 1.137 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -2.486 -2.597 2.661 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -2.356 -2.996 0.960 1.00 0.00 H new ATOM 96 N LYS A 8 -3.519 -4.837 3.030 1.00 0.00 N ATOM 97 CA LYS A 8 -4.029 -6.146 3.403 1.00 0.00 C ATOM 98 C LYS A 8 -4.903 -6.709 2.298 1.00 0.00 C ATOM 99 O LYS A 8 -5.934 -6.128 1.950 1.00 0.00 O ATOM 100 CB LYS A 8 -4.821 -6.051 4.708 1.00 0.00 C ATOM 101 CG LYS A 8 -4.008 -5.498 5.867 1.00 0.00 C ATOM 102 CD LYS A 8 -4.841 -5.375 7.131 1.00 0.00 C ATOM 103 CE LYS A 8 -4.021 -4.811 8.279 1.00 0.00 C ATOM 104 NZ LYS A 8 -4.829 -4.663 9.521 1.00 0.00 N ATOM 0 H LYS A 8 -4.047 -4.054 3.415 1.00 0.00 H new ATOM 0 HA LYS A 8 -3.184 -6.819 3.553 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -5.693 -5.417 4.550 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -5.191 -7.041 4.973 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.155 -6.149 6.056 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.609 -4.520 5.598 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -5.699 -4.730 6.942 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -5.233 -6.354 7.408 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.172 -5.466 8.475 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -3.615 -3.841 7.993 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -4.232 -4.275 10.279 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -5.625 -4.018 9.343 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -5.195 -5.593 9.810 1.00 0.00 H new ATOM 118 N GLY A 9 -4.483 -7.833 1.744 1.00 0.00 N ATOM 119 CA GLY A 9 -5.227 -8.462 0.676 1.00 0.00 C ATOM 120 C GLY A 9 -5.050 -7.756 -0.654 1.00 0.00 C ATOM 121 O GLY A 9 -4.816 -8.404 -1.672 1.00 0.00 O ATOM 0 H GLY A 9 -3.632 -8.325 2.018 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.907 -9.499 0.578 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.285 -8.478 0.936 1.00 0.00 H new ATOM 125 N HIS A 10 -5.164 -6.427 -0.649 1.00 0.00 N ATOM 126 CA HIS A 10 -5.018 -5.631 -1.865 1.00 0.00 C ATOM 127 C HIS A 10 -5.204 -4.150 -1.561 1.00 0.00 C ATOM 128 O HIS A 10 -6.004 -3.783 -0.700 1.00 0.00 O ATOM 129 CB HIS A 10 -6.034 -6.062 -2.940 1.00 0.00 C ATOM 130 CG HIS A 10 -7.462 -5.726 -2.613 1.00 0.00 C ATOM 131 ND1 HIS A 10 -8.116 -6.205 -1.497 1.00 0.00 N ATOM 132 CD2 HIS A 10 -8.357 -4.942 -3.261 1.00 0.00 C ATOM 133 CE1 HIS A 10 -9.348 -5.731 -1.472 1.00 0.00 C ATOM 134 NE2 HIS A 10 -9.521 -4.961 -2.532 1.00 0.00 N ATOM 0 H HIS A 10 -5.358 -5.879 0.189 1.00 0.00 H new ATOM 0 HA HIS A 10 -4.011 -5.800 -2.247 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -5.769 -5.587 -3.885 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -5.952 -7.138 -3.090 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -8.187 -4.402 -4.181 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -10.089 -5.938 -0.714 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -10.378 -4.462 -2.770 1.00 0.00 H new ATOM 143 N CYS A 11 -4.484 -3.311 -2.286 1.00 0.00 N ATOM 144 CA CYS A 11 -4.587 -1.869 -2.120 1.00 0.00 C ATOM 145 C CYS A 11 -5.829 -1.363 -2.860 1.00 0.00 C ATOM 146 O CYS A 11 -6.595 -2.166 -3.404 1.00 0.00 O ATOM 147 CB CYS A 11 -3.317 -1.201 -2.650 1.00 0.00 C ATOM 148 SG CYS A 11 -1.785 -1.944 -1.994 1.00 0.00 S ATOM 0 H CYS A 11 -3.817 -3.605 -3.000 1.00 0.00 H new ATOM 0 HA CYS A 11 -4.688 -1.618 -1.064 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.307 -1.266 -3.738 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.338 -0.142 -2.394 1.00 0.00 H new ATOM 153 N LYS A 12 -6.045 -0.053 -2.886 1.00 0.00 N ATOM 154 CA LYS A 12 -7.211 0.498 -3.564 1.00 0.00 C ATOM 155 C LYS A 12 -6.957 1.911 -4.088 1.00 0.00 C ATOM 156 O LYS A 12 -5.814 2.395 -4.095 1.00 0.00 O ATOM 157 CB LYS A 12 -8.438 0.463 -2.631 1.00 0.00 C ATOM 158 CG LYS A 12 -8.184 0.964 -1.210 1.00 0.00 C ATOM 159 CD LYS A 12 -8.171 2.484 -1.124 1.00 0.00 C ATOM 160 CE LYS A 12 -7.897 2.962 0.295 1.00 0.00 C ATOM 161 NZ LYS A 12 -6.571 2.506 0.789 1.00 0.00 N ATOM 0 H LYS A 12 -5.436 0.640 -2.451 1.00 0.00 H new ATOM 0 HA LYS A 12 -7.415 -0.128 -4.433 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -9.231 1.064 -3.076 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -8.806 -0.562 -2.578 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -8.955 0.572 -0.546 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -7.230 0.575 -0.856 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -7.410 2.881 -1.796 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -9.130 2.876 -1.462 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -7.941 4.051 0.326 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -8.678 2.593 0.959 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -6.682 2.066 1.725 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -6.173 1.812 0.125 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -5.929 3.321 0.864 1.00 0.00 H new ATOM 175 N ARG A 13 -8.045 2.549 -4.541 1.00 0.00 N ATOM 176 CA ARG A 13 -8.020 3.901 -5.102 1.00 0.00 C ATOM 177 C ARG A 13 -7.609 4.935 -4.052 1.00 0.00 C ATOM 178 O ARG A 13 -8.395 5.789 -3.646 1.00 0.00 O ATOM 179 CB ARG A 13 -9.399 4.252 -5.672 1.00 0.00 C ATOM 180 CG ARG A 13 -9.374 5.360 -6.715 1.00 0.00 C ATOM 181 CD ARG A 13 -8.654 4.913 -7.981 1.00 0.00 C ATOM 182 NE ARG A 13 -8.724 5.916 -9.049 1.00 0.00 N ATOM 183 CZ ARG A 13 -8.058 7.074 -9.045 1.00 0.00 C ATOM 184 NH1 ARG A 13 -7.226 7.368 -8.050 1.00 0.00 N ATOM 185 NH2 ARG A 13 -8.217 7.934 -10.047 1.00 0.00 N ATOM 0 H ARG A 13 -8.976 2.133 -4.527 1.00 0.00 H new ATOM 0 HA ARG A 13 -7.278 3.922 -5.900 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -9.835 3.358 -6.117 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -10.053 4.552 -4.854 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -10.394 5.655 -6.959 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -8.878 6.239 -6.303 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -7.609 4.707 -7.748 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -9.092 3.979 -8.334 1.00 0.00 H new ATOM 0 HE ARG A 13 -9.323 5.715 -9.850 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -7.093 6.708 -7.284 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -6.720 8.254 -8.053 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -8.847 7.709 -10.817 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -7.709 8.819 -10.045 1.00 0.00 H new ATOM 199 N GLY A 14 -6.372 4.830 -3.625 1.00 0.00 N ATOM 200 CA GLY A 14 -5.820 5.715 -2.630 1.00 0.00 C ATOM 201 C GLY A 14 -4.314 5.628 -2.623 1.00 0.00 C ATOM 202 O GLY A 14 -3.624 6.620 -2.380 1.00 0.00 O ATOM 0 H GLY A 14 -5.718 4.123 -3.961 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -6.130 6.740 -2.834 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -6.210 5.454 -1.646 1.00 0.00 H new ATOM 206 N GLU A 15 -3.800 4.438 -2.911 1.00 0.00 N ATOM 207 CA GLU A 15 -2.364 4.229 -2.956 1.00 0.00 C ATOM 208 C GLU A 15 -1.955 3.637 -4.292 1.00 0.00 C ATOM 209 O GLU A 15 -2.741 2.960 -4.951 1.00 0.00 O ATOM 210 CB GLU A 15 -1.871 3.330 -1.814 1.00 0.00 C ATOM 211 CG GLU A 15 -2.714 2.096 -1.543 1.00 0.00 C ATOM 212 CD GLU A 15 -4.023 2.407 -0.857 1.00 0.00 C ATOM 213 OE1 GLU A 15 -4.024 3.171 0.128 1.00 0.00 O ATOM 214 OE2 GLU A 15 -5.061 1.867 -1.282 1.00 0.00 O ATOM 0 H GLU A 15 -4.357 3.608 -3.116 1.00 0.00 H new ATOM 0 HA GLU A 15 -1.896 5.206 -2.832 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.853 3.011 -2.039 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -1.824 3.924 -0.901 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -2.917 1.589 -2.486 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -2.143 1.403 -0.925 1.00 0.00 H new ATOM 221 N ARG A 16 -0.721 3.898 -4.686 1.00 0.00 N ATOM 222 CA ARG A 16 -0.207 3.384 -5.946 1.00 0.00 C ATOM 223 C ARG A 16 0.589 2.114 -5.700 1.00 0.00 C ATOM 224 O ARG A 16 1.555 2.118 -4.931 1.00 0.00 O ATOM 225 CB ARG A 16 0.670 4.421 -6.661 1.00 0.00 C ATOM 226 CG ARG A 16 -0.044 5.728 -6.972 1.00 0.00 C ATOM 227 CD ARG A 16 0.140 6.742 -5.855 1.00 0.00 C ATOM 228 NE ARG A 16 1.523 7.218 -5.775 1.00 0.00 N ATOM 229 CZ ARG A 16 2.000 7.961 -4.776 1.00 0.00 C ATOM 230 NH1 ARG A 16 1.228 8.255 -3.739 1.00 0.00 N ATOM 231 NH2 ARG A 16 3.258 8.394 -4.807 1.00 0.00 N ATOM 0 H ARG A 16 -0.057 4.461 -4.154 1.00 0.00 H new ATOM 0 HA ARG A 16 -1.058 3.163 -6.591 1.00 0.00 H new ATOM 0 HB2 ARG A 16 1.541 4.634 -6.041 1.00 0.00 H new ATOM 0 HB3 ARG A 16 1.038 3.990 -7.592 1.00 0.00 H new ATOM 0 HG2 ARG A 16 0.339 6.140 -7.906 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -1.107 5.537 -7.120 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -0.527 7.588 -6.019 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -0.145 6.291 -4.904 1.00 0.00 H new ATOM 0 HE ARG A 16 2.160 6.965 -6.530 1.00 0.00 H new ATOM 0 HH11 ARG A 16 0.268 7.913 -3.705 1.00 0.00 H new ATOM 0 HH12 ARG A 16 1.594 8.824 -2.975 1.00 0.00 H new ATOM 0 HH21 ARG A 16 3.859 8.158 -5.596 1.00 0.00 H new ATOM 0 HH22 ARG A 16 3.621 8.962 -4.042 1.00 0.00 H new ATOM 245 N VAL A 17 0.176 1.035 -6.349 1.00 0.00 N ATOM 246 CA VAL A 17 0.842 -0.251 -6.205 1.00 0.00 C ATOM 247 C VAL A 17 2.224 -0.224 -6.856 1.00 0.00 C ATOM 248 O VAL A 17 2.397 0.304 -7.955 1.00 0.00 O ATOM 249 CB VAL A 17 -0.013 -1.398 -6.801 1.00 0.00 C ATOM 250 CG1 VAL A 17 -0.285 -1.172 -8.283 1.00 0.00 C ATOM 251 CG2 VAL A 17 0.653 -2.748 -6.574 1.00 0.00 C ATOM 0 H VAL A 17 -0.622 1.025 -6.984 1.00 0.00 H new ATOM 0 HA VAL A 17 0.965 -0.440 -5.139 1.00 0.00 H new ATOM 0 HB VAL A 17 -0.971 -1.400 -6.282 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -0.887 -1.993 -8.672 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -0.823 -0.233 -8.415 1.00 0.00 H new ATOM 0 HG13 VAL A 17 0.660 -1.127 -8.824 1.00 0.00 H new ATOM 0 HG21 VAL A 17 0.033 -3.536 -7.002 1.00 0.00 H new ATOM 0 HG22 VAL A 17 1.632 -2.756 -7.053 1.00 0.00 H new ATOM 0 HG23 VAL A 17 0.772 -2.920 -5.504 1.00 0.00 H new ATOM 261 N ARG A 18 3.204 -0.781 -6.162 1.00 0.00 N ATOM 262 CA ARG A 18 4.571 -0.818 -6.663 1.00 0.00 C ATOM 263 C ARG A 18 5.108 -2.244 -6.648 1.00 0.00 C ATOM 264 O ARG A 18 5.962 -2.603 -7.455 1.00 0.00 O ATOM 265 CB ARG A 18 5.474 0.103 -5.842 1.00 0.00 C ATOM 266 CG ARG A 18 5.158 1.579 -6.030 1.00 0.00 C ATOM 267 CD ARG A 18 6.003 2.455 -5.122 1.00 0.00 C ATOM 268 NE ARG A 18 7.432 2.362 -5.422 1.00 0.00 N ATOM 269 CZ ARG A 18 8.382 2.969 -4.709 1.00 0.00 C ATOM 270 NH1 ARG A 18 8.058 3.667 -3.622 1.00 0.00 N ATOM 271 NH2 ARG A 18 9.658 2.867 -5.073 1.00 0.00 N ATOM 0 H ARG A 18 3.079 -1.215 -5.248 1.00 0.00 H new ATOM 0 HA ARG A 18 4.566 -0.462 -7.693 1.00 0.00 H new ATOM 0 HB2 ARG A 18 5.377 -0.151 -4.786 1.00 0.00 H new ATOM 0 HB3 ARG A 18 6.513 -0.077 -6.119 1.00 0.00 H new ATOM 0 HG2 ARG A 18 5.331 1.859 -7.069 1.00 0.00 H new ATOM 0 HG3 ARG A 18 4.102 1.754 -5.824 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.681 3.492 -5.221 1.00 0.00 H new ATOM 0 HD3 ARG A 18 5.834 2.167 -4.085 1.00 0.00 H new ATOM 0 HE ARG A 18 7.719 1.800 -6.223 1.00 0.00 H new ATOM 0 HH11 ARG A 18 7.082 3.738 -3.334 1.00 0.00 H new ATOM 0 HH12 ARG A 18 8.786 4.131 -3.078 1.00 0.00 H new ATOM 0 HH21 ARG A 18 9.911 2.324 -5.899 1.00 0.00 H new ATOM 0 HH22 ARG A 18 10.383 3.332 -4.526 1.00 0.00 H new ATOM 285 N GLY A 19 4.596 -3.053 -5.729 1.00 0.00 N ATOM 286 CA GLY A 19 5.030 -4.429 -5.634 1.00 0.00 C ATOM 287 C GLY A 19 4.280 -5.184 -4.559 1.00 0.00 C ATOM 288 O GLY A 19 3.200 -4.770 -4.140 1.00 0.00 O ATOM 0 H GLY A 19 3.888 -2.778 -5.048 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.883 -4.923 -6.594 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.098 -4.459 -5.420 1.00 0.00 H new ATOM 292 N THR A 20 4.851 -6.285 -4.102 1.00 0.00 N ATOM 293 CA THR A 20 4.233 -7.095 -3.069 1.00 0.00 C ATOM 294 C THR A 20 4.986 -6.963 -1.752 1.00 0.00 C ATOM 295 O THR A 20 6.213 -6.905 -1.736 1.00 0.00 O ATOM 296 CB THR A 20 4.186 -8.574 -3.484 1.00 0.00 C ATOM 297 OG1 THR A 20 5.447 -8.957 -4.052 1.00 0.00 O ATOM 298 CG2 THR A 20 3.070 -8.824 -4.486 1.00 0.00 C ATOM 0 H THR A 20 5.748 -6.640 -4.434 1.00 0.00 H new ATOM 0 HA THR A 20 3.214 -6.732 -2.935 1.00 0.00 H new ATOM 0 HB THR A 20 3.988 -9.175 -2.596 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.415 -9.901 -4.314 1.00 0.00 H new ATOM 0 HG21 THR A 20 3.059 -9.878 -4.763 1.00 0.00 H new ATOM 0 HG22 THR A 20 2.113 -8.556 -4.039 1.00 0.00 H new ATOM 0 HG23 THR A 20 3.237 -8.217 -5.376 1.00 0.00 H new ATOM 306 N CYS A 21 4.248 -6.925 -0.655 1.00 0.00 N ATOM 307 CA CYS A 21 4.848 -6.816 0.667 1.00 0.00 C ATOM 308 C CYS A 21 5.143 -8.203 1.220 1.00 0.00 C ATOM 309 O CYS A 21 6.205 -8.449 1.788 1.00 0.00 O ATOM 310 CB CYS A 21 3.920 -6.046 1.612 1.00 0.00 C ATOM 311 SG CYS A 21 4.462 -6.023 3.351 1.00 0.00 S ATOM 0 H CYS A 21 3.229 -6.968 -0.653 1.00 0.00 H new ATOM 0 HA CYS A 21 5.785 -6.266 0.585 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.833 -5.019 1.258 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.924 -6.486 1.561 1.00 0.00 H new ATOM 316 N GLY A 22 4.196 -9.111 1.037 1.00 0.00 N ATOM 317 CA GLY A 22 4.365 -10.465 1.509 1.00 0.00 C ATOM 318 C GLY A 22 3.129 -11.294 1.262 1.00 0.00 C ATOM 319 O GLY A 22 2.327 -10.971 0.379 1.00 0.00 O ATOM 0 H GLY A 22 3.309 -8.930 0.567 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.218 -10.923 1.007 1.00 0.00 H new ATOM 0 HA3 GLY A 22 4.590 -10.454 2.575 1.00 0.00 H new ATOM 323 N ILE A 23 2.957 -12.351 2.041 1.00 0.00 N ATOM 324 CA ILE A 23 1.798 -13.215 1.895 1.00 0.00 C ATOM 325 C ILE A 23 0.509 -12.453 2.180 1.00 0.00 C ATOM 326 O ILE A 23 0.257 -12.029 3.306 1.00 0.00 O ATOM 327 CB ILE A 23 1.882 -14.460 2.805 1.00 0.00 C ATOM 328 CG1 ILE A 23 2.223 -14.064 4.248 1.00 0.00 C ATOM 329 CG2 ILE A 23 2.910 -15.442 2.259 1.00 0.00 C ATOM 330 CD1 ILE A 23 2.214 -15.225 5.219 1.00 0.00 C ATOM 0 H ILE A 23 3.604 -12.630 2.779 1.00 0.00 H new ATOM 0 HA ILE A 23 1.790 -13.556 0.860 1.00 0.00 H new ATOM 0 HB ILE A 23 0.906 -14.946 2.814 1.00 0.00 H new ATOM 0 HG12 ILE A 23 3.208 -13.597 4.264 1.00 0.00 H new ATOM 0 HG13 ILE A 23 1.509 -13.313 4.587 1.00 0.00 H new ATOM 0 HG21 ILE A 23 2.960 -16.315 2.909 1.00 0.00 H new ATOM 0 HG22 ILE A 23 2.619 -15.753 1.256 1.00 0.00 H new ATOM 0 HG23 ILE A 23 3.888 -14.962 2.221 1.00 0.00 H new ATOM 0 HD11 ILE A 23 2.464 -14.866 6.217 1.00 0.00 H new ATOM 0 HD12 ILE A 23 1.223 -15.679 5.234 1.00 0.00 H new ATOM 0 HD13 ILE A 23 2.948 -15.967 4.906 1.00 0.00 H new ATOM 342 N ARG A 24 -0.294 -12.289 1.132 1.00 0.00 N ATOM 343 CA ARG A 24 -1.573 -11.574 1.200 1.00 0.00 C ATOM 344 C ARG A 24 -1.366 -10.088 1.496 1.00 0.00 C ATOM 345 O ARG A 24 -2.251 -9.431 2.043 1.00 0.00 O ATOM 346 CB ARG A 24 -2.522 -12.177 2.253 1.00 0.00 C ATOM 347 CG ARG A 24 -2.984 -13.602 1.963 1.00 0.00 C ATOM 348 CD ARG A 24 -1.960 -14.631 2.422 1.00 0.00 C ATOM 349 NE ARG A 24 -1.618 -14.471 3.839 1.00 0.00 N ATOM 350 CZ ARG A 24 -2.411 -14.823 4.854 1.00 0.00 C ATOM 351 NH1 ARG A 24 -3.570 -15.435 4.622 1.00 0.00 N ATOM 352 NH2 ARG A 24 -2.035 -14.573 6.105 1.00 0.00 N ATOM 0 H ARG A 24 -0.077 -12.650 0.203 1.00 0.00 H new ATOM 0 HA ARG A 24 -2.035 -11.684 0.219 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -2.022 -12.163 3.221 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -3.400 -11.537 2.338 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -3.934 -13.786 2.465 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -3.161 -13.717 0.894 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -2.354 -15.634 2.255 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -1.057 -14.538 1.818 1.00 0.00 H new ATOM 0 HE ARG A 24 -0.711 -14.062 4.065 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -3.857 -15.638 3.664 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -4.171 -15.701 5.402 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -1.143 -14.113 6.287 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -2.639 -14.841 6.882 1.00 0.00 H new ATOM 366 N PHE A 25 -0.207 -9.550 1.118 1.00 0.00 N ATOM 367 CA PHE A 25 0.077 -8.135 1.340 1.00 0.00 C ATOM 368 C PHE A 25 0.740 -7.516 0.121 1.00 0.00 C ATOM 369 O PHE A 25 1.637 -8.104 -0.487 1.00 0.00 O ATOM 370 CB PHE A 25 0.970 -7.905 2.561 1.00 0.00 C ATOM 371 CG PHE A 25 0.261 -8.013 3.886 1.00 0.00 C ATOM 372 CD1 PHE A 25 -0.094 -9.245 4.408 1.00 0.00 C ATOM 373 CD2 PHE A 25 -0.050 -6.871 4.605 1.00 0.00 C ATOM 374 CE1 PHE A 25 -0.746 -9.338 5.623 1.00 0.00 C ATOM 375 CE2 PHE A 25 -0.701 -6.957 5.821 1.00 0.00 C ATOM 376 CZ PHE A 25 -1.050 -8.192 6.330 1.00 0.00 C ATOM 0 H PHE A 25 0.543 -10.068 0.661 1.00 0.00 H new ATOM 0 HA PHE A 25 -0.885 -7.656 1.522 1.00 0.00 H new ATOM 0 HB2 PHE A 25 1.785 -8.628 2.540 1.00 0.00 H new ATOM 0 HB3 PHE A 25 1.420 -6.915 2.484 1.00 0.00 H new ATOM 0 HD1 PHE A 25 0.141 -10.145 3.859 1.00 0.00 H new ATOM 0 HD2 PHE A 25 0.219 -5.902 4.211 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -1.017 -10.306 6.019 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -0.937 -6.059 6.373 1.00 0.00 H new ATOM 0 HZ PHE A 25 -1.560 -8.261 7.280 1.00 0.00 H new ATOM 386 N LEU A 26 0.299 -6.319 -0.219 1.00 0.00 N ATOM 387 CA LEU A 26 0.839 -5.588 -1.360 1.00 0.00 C ATOM 388 C LEU A 26 1.545 -4.326 -0.891 1.00 0.00 C ATOM 389 O LEU A 26 1.157 -3.733 0.106 1.00 0.00 O ATOM 390 CB LEU A 26 -0.268 -5.224 -2.359 1.00 0.00 C ATOM 391 CG LEU A 26 -0.763 -6.364 -3.257 1.00 0.00 C ATOM 392 CD1 LEU A 26 -1.583 -7.375 -2.468 1.00 0.00 C ATOM 393 CD2 LEU A 26 -1.578 -5.809 -4.415 1.00 0.00 C ATOM 0 H LEU A 26 -0.439 -5.825 0.282 1.00 0.00 H new ATOM 0 HA LEU A 26 1.557 -6.236 -1.863 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -1.118 -4.831 -1.802 1.00 0.00 H new ATOM 0 HB3 LEU A 26 0.095 -4.418 -2.996 1.00 0.00 H new ATOM 0 HG LEU A 26 0.111 -6.880 -3.655 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -1.919 -8.170 -3.134 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -0.969 -7.801 -1.674 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.449 -6.879 -2.030 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.923 -6.630 -5.044 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.438 -5.264 -4.026 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -0.958 -5.135 -5.006 1.00 0.00 H new ATOM 405 N TYR A 27 2.574 -3.913 -1.607 1.00 0.00 N ATOM 406 CA TYR A 27 3.307 -2.711 -1.244 1.00 0.00 C ATOM 407 C TYR A 27 2.815 -1.553 -2.105 1.00 0.00 C ATOM 408 O TYR A 27 2.999 -1.558 -3.327 1.00 0.00 O ATOM 409 CB TYR A 27 4.809 -2.932 -1.437 1.00 0.00 C ATOM 410 CG TYR A 27 5.670 -2.140 -0.480 1.00 0.00 C ATOM 411 CD1 TYR A 27 5.327 -2.034 0.862 1.00 0.00 C ATOM 412 CD2 TYR A 27 6.831 -1.509 -0.912 1.00 0.00 C ATOM 413 CE1 TYR A 27 6.112 -1.320 1.747 1.00 0.00 C ATOM 414 CE2 TYR A 27 7.622 -0.793 -0.033 1.00 0.00 C ATOM 415 CZ TYR A 27 7.258 -0.701 1.295 1.00 0.00 C ATOM 416 OH TYR A 27 8.040 0.014 2.172 1.00 0.00 O ATOM 0 H TYR A 27 2.921 -4.388 -2.440 1.00 0.00 H new ATOM 0 HA TYR A 27 3.134 -2.475 -0.194 1.00 0.00 H new ATOM 0 HB2 TYR A 27 5.029 -3.993 -1.316 1.00 0.00 H new ATOM 0 HB3 TYR A 27 5.078 -2.665 -2.459 1.00 0.00 H new ATOM 0 HD1 TYR A 27 4.431 -2.518 1.220 1.00 0.00 H new ATOM 0 HD2 TYR A 27 7.119 -1.579 -1.950 1.00 0.00 H new ATOM 0 HE1 TYR A 27 5.829 -1.247 2.787 1.00 0.00 H new ATOM 0 HE2 TYR A 27 8.521 -0.308 -0.384 1.00 0.00 H new ATOM 0 HH TYR A 27 8.811 0.386 1.694 1.00 0.00 H new ATOM 426 N CYS A 28 2.166 -0.578 -1.480 1.00 0.00 N ATOM 427 CA CYS A 28 1.623 0.557 -2.219 1.00 0.00 C ATOM 428 C CYS A 28 1.857 1.871 -1.486 1.00 0.00 C ATOM 429 O CYS A 28 1.731 1.943 -0.265 1.00 0.00 O ATOM 430 CB CYS A 28 0.122 0.362 -2.441 1.00 0.00 C ATOM 431 SG CYS A 28 -0.332 -1.225 -3.212 1.00 0.00 S ATOM 0 H CYS A 28 2.003 -0.549 -0.473 1.00 0.00 H new ATOM 0 HA CYS A 28 2.141 0.605 -3.177 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.387 0.443 -1.481 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.248 1.174 -3.067 1.00 0.00 H new ATOM 436 N CYS A 29 2.191 2.910 -2.243 1.00 0.00 N ATOM 437 CA CYS A 29 2.431 4.231 -1.674 1.00 0.00 C ATOM 438 C CYS A 29 1.165 5.078 -1.750 1.00 0.00 C ATOM 439 O CYS A 29 0.692 5.408 -2.842 1.00 0.00 O ATOM 440 CB CYS A 29 3.577 4.938 -2.408 1.00 0.00 C ATOM 441 SG CYS A 29 5.261 4.395 -1.938 1.00 0.00 S ATOM 0 H CYS A 29 2.302 2.863 -3.256 1.00 0.00 H new ATOM 0 HA CYS A 29 2.713 4.105 -0.629 1.00 0.00 H new ATOM 0 HB2 CYS A 29 3.450 4.784 -3.480 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.495 6.010 -2.228 1.00 0.00 H new ATOM 446 N PRO A 30 0.593 5.433 -0.592 1.00 0.00 N ATOM 447 CA PRO A 30 -0.629 6.237 -0.516 1.00 0.00 C ATOM 448 C PRO A 30 -0.395 7.698 -0.876 1.00 0.00 C ATOM 449 O PRO A 30 0.748 8.151 -0.984 1.00 0.00 O ATOM 450 CB PRO A 30 -1.043 6.114 0.949 1.00 0.00 C ATOM 451 CG PRO A 30 0.232 5.882 1.676 1.00 0.00 C ATOM 452 CD PRO A 30 1.090 5.069 0.747 1.00 0.00 C ATOM 0 HA PRO A 30 -1.383 5.890 -1.222 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -1.541 7.019 1.298 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -1.740 5.289 1.097 1.00 0.00 H new ATOM 0 HG2 PRO A 30 0.715 6.826 1.929 1.00 0.00 H new ATOM 0 HG3 PRO A 30 0.058 5.352 2.612 1.00 0.00 H new ATOM 0 HD2 PRO A 30 2.146 5.311 0.862 1.00 0.00 H new ATOM 0 HD3 PRO A 30 0.986 4.001 0.937 1.00 0.00 H new