USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 209 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 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 168:sc= -0.0182 (180deg=-0.177) USER MOD Single : A 10 HIS : no HD1:sc= -0.328 X(o=-0.33,f=-0.0084) USER MOD Single : A 12 LYS NZ :NH3+ -159:sc= 0.526 (180deg=0.00621) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0.00315 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 58 N TYR A 5 3.366 2.790 0.138 1.00 0.00 N ATOM 59 CA TYR A 5 3.598 1.743 1.114 1.00 0.00 C ATOM 60 C TYR A 5 3.072 0.417 0.592 1.00 0.00 C ATOM 61 O TYR A 5 1.982 0.352 0.021 1.00 0.00 O ATOM 62 CB TYR A 5 2.913 2.066 2.443 1.00 0.00 C ATOM 63 CG TYR A 5 3.263 3.424 3.018 1.00 0.00 C ATOM 64 CD1 TYR A 5 2.709 4.590 2.499 1.00 0.00 C ATOM 65 CD2 TYR A 5 4.138 3.537 4.090 1.00 0.00 C ATOM 66 CE1 TYR A 5 3.022 5.826 3.028 1.00 0.00 C ATOM 67 CE2 TYR A 5 4.455 4.771 4.625 1.00 0.00 C ATOM 68 CZ TYR A 5 3.896 5.911 4.091 1.00 0.00 C ATOM 69 OH TYR A 5 4.209 7.141 4.622 1.00 0.00 O ATOM 0 HA TYR A 5 4.673 1.675 1.281 1.00 0.00 H new ATOM 0 HB2 TYR A 5 1.833 2.012 2.303 1.00 0.00 H new ATOM 0 HB3 TYR A 5 3.179 1.298 3.170 1.00 0.00 H new ATOM 0 HD1 TYR A 5 2.022 4.527 1.668 1.00 0.00 H new ATOM 0 HD2 TYR A 5 4.578 2.646 4.513 1.00 0.00 H new ATOM 0 HE1 TYR A 5 2.585 6.721 2.612 1.00 0.00 H new ATOM 0 HE2 TYR A 5 5.138 4.841 5.458 1.00 0.00 H new ATOM 0 HH TYR A 5 4.837 7.026 5.366 1.00 0.00 H new ATOM 79 N CYS A 6 3.840 -0.635 0.807 1.00 0.00 N ATOM 80 CA CYS A 6 3.442 -1.965 0.381 1.00 0.00 C ATOM 81 C CYS A 6 2.494 -2.570 1.391 1.00 0.00 C ATOM 82 O CYS A 6 2.796 -2.635 2.585 1.00 0.00 O ATOM 83 CB CYS A 6 4.646 -2.890 0.226 1.00 0.00 C ATOM 84 SG CYS A 6 5.731 -2.491 -1.177 1.00 0.00 S ATOM 0 H CYS A 6 4.745 -0.595 1.275 1.00 0.00 H new ATOM 0 HA CYS A 6 2.951 -1.863 -0.587 1.00 0.00 H new ATOM 0 HB2 CYS A 6 5.233 -2.857 1.144 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.289 -3.914 0.113 1.00 0.00 H new ATOM 89 N ARG A 7 1.358 -3.019 0.913 1.00 0.00 N ATOM 90 CA ARG A 7 0.368 -3.634 1.783 1.00 0.00 C ATOM 91 C ARG A 7 -0.177 -4.897 1.147 1.00 0.00 C ATOM 92 O ARG A 7 -0.397 -4.955 -0.059 1.00 0.00 O ATOM 93 CB ARG A 7 -0.772 -2.674 2.108 1.00 0.00 C ATOM 94 CG ARG A 7 -0.292 -1.325 2.615 1.00 0.00 C ATOM 95 CD ARG A 7 -1.412 -0.536 3.260 1.00 0.00 C ATOM 96 NE ARG A 7 -1.001 0.830 3.577 1.00 0.00 N ATOM 97 CZ ARG A 7 -0.118 1.170 4.512 1.00 0.00 C ATOM 98 NH1 ARG A 7 0.437 0.247 5.294 1.00 0.00 N ATOM 99 NH2 ARG A 7 0.200 2.449 4.666 1.00 0.00 N ATOM 0 H ARG A 7 1.091 -2.973 -0.070 1.00 0.00 H new ATOM 0 HA ARG A 7 0.864 -3.889 2.720 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -1.378 -2.524 1.215 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -1.418 -3.128 2.859 1.00 0.00 H new ATOM 0 HG2 ARG A 7 0.511 -1.473 3.337 1.00 0.00 H new ATOM 0 HG3 ARG A 7 0.125 -0.753 1.786 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -2.271 -0.511 2.590 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -1.733 -1.040 4.172 1.00 0.00 H new ATOM 0 HE ARG A 7 -1.426 1.584 3.037 1.00 0.00 H new ATOM 0 HH11 ARG A 7 0.187 -0.735 5.180 1.00 0.00 H new ATOM 0 HH12 ARG A 7 1.113 0.522 6.007 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -0.231 3.157 4.071 1.00 0.00 H new ATOM 0 HH22 ARG A 7 0.876 2.724 5.379 1.00 0.00 H new ATOM 113 N LYS A 8 -0.368 -5.908 1.968 1.00 0.00 N ATOM 114 CA LYS A 8 -0.862 -7.188 1.498 1.00 0.00 C ATOM 115 C LYS A 8 -2.378 -7.182 1.336 1.00 0.00 C ATOM 116 O LYS A 8 -3.114 -6.718 2.212 1.00 0.00 O ATOM 117 CB LYS A 8 -0.430 -8.332 2.435 1.00 0.00 C ATOM 118 CG LYS A 8 -1.092 -8.327 3.811 1.00 0.00 C ATOM 119 CD LYS A 8 -0.515 -7.259 4.728 1.00 0.00 C ATOM 120 CE LYS A 8 -1.224 -7.237 6.075 1.00 0.00 C ATOM 121 NZ LYS A 8 -1.107 -8.539 6.791 1.00 0.00 N ATOM 0 H LYS A 8 -0.188 -5.869 2.971 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.419 -7.359 0.517 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.648 -9.282 1.947 1.00 0.00 H new ATOM 0 HB3 LYS A 8 0.651 -8.283 2.569 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.163 -8.163 3.695 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.968 -9.306 4.274 1.00 0.00 H new ATOM 0 HD2 LYS A 8 0.549 -7.443 4.879 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -0.605 -6.282 4.252 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -0.802 -6.445 6.693 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.277 -6.999 5.926 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -1.421 -8.423 7.776 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.702 -9.249 6.319 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -0.116 -8.854 6.778 1.00 0.00 H new ATOM 135 N GLY A 9 -2.830 -7.716 0.216 1.00 0.00 N ATOM 136 CA GLY A 9 -4.249 -7.802 -0.062 1.00 0.00 C ATOM 137 C GLY A 9 -4.830 -6.559 -0.699 1.00 0.00 C ATOM 138 O GLY A 9 -5.470 -6.640 -1.746 1.00 0.00 O ATOM 0 H GLY A 9 -2.232 -8.097 -0.517 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.429 -8.652 -0.720 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -4.779 -8.002 0.869 1.00 0.00 H new ATOM 142 N HIS A 10 -4.619 -5.412 -0.071 1.00 0.00 N ATOM 143 CA HIS A 10 -5.143 -4.150 -0.591 1.00 0.00 C ATOM 144 C HIS A 10 -4.656 -2.962 0.222 1.00 0.00 C ATOM 145 O HIS A 10 -4.155 -3.117 1.336 1.00 0.00 O ATOM 146 CB HIS A 10 -6.685 -4.155 -0.628 1.00 0.00 C ATOM 147 CG HIS A 10 -7.360 -4.394 0.697 1.00 0.00 C ATOM 148 ND1 HIS A 10 -8.731 -4.484 0.829 1.00 0.00 N ATOM 149 CD2 HIS A 10 -6.857 -4.563 1.948 1.00 0.00 C ATOM 150 CE1 HIS A 10 -9.039 -4.695 2.097 1.00 0.00 C ATOM 151 NE2 HIS A 10 -7.922 -4.747 2.794 1.00 0.00 N ATOM 0 H HIS A 10 -4.091 -5.325 0.797 1.00 0.00 H new ATOM 0 HA HIS A 10 -4.766 -4.051 -1.609 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -7.026 -3.198 -1.023 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -7.013 -4.924 -1.328 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -5.813 -4.554 2.225 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -10.037 -4.806 2.494 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -7.859 -4.899 3.801 1.00 0.00 H new ATOM 160 N CYS A 11 -4.819 -1.783 -0.355 1.00 0.00 N ATOM 161 CA CYS A 11 -4.418 -0.535 0.279 1.00 0.00 C ATOM 162 C CYS A 11 -5.334 -0.192 1.441 1.00 0.00 C ATOM 163 O CYS A 11 -6.472 -0.671 1.520 1.00 0.00 O ATOM 164 CB CYS A 11 -4.480 0.608 -0.734 1.00 0.00 C ATOM 165 SG CYS A 11 -3.954 0.136 -2.410 1.00 0.00 S ATOM 0 H CYS A 11 -5.234 -1.663 -1.279 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.400 -0.664 0.648 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -5.501 0.987 -0.777 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.851 1.426 -0.383 1.00 0.00 H new ATOM 170 N LYS A 12 -4.856 0.686 2.301 1.00 0.00 N ATOM 171 CA LYS A 12 -5.637 1.163 3.420 1.00 0.00 C ATOM 172 C LYS A 12 -6.617 2.197 2.889 1.00 0.00 C ATOM 173 O LYS A 12 -6.297 2.904 1.932 1.00 0.00 O ATOM 174 CB LYS A 12 -4.722 1.785 4.484 1.00 0.00 C ATOM 175 CG LYS A 12 -5.438 2.723 5.441 1.00 0.00 C ATOM 176 CD LYS A 12 -4.458 3.549 6.253 1.00 0.00 C ATOM 177 CE LYS A 12 -5.135 4.772 6.852 1.00 0.00 C ATOM 178 NZ LYS A 12 -5.644 5.696 5.797 1.00 0.00 N ATOM 0 H LYS A 12 -3.919 1.086 2.242 1.00 0.00 H new ATOM 0 HA LYS A 12 -6.174 0.339 3.890 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -4.253 0.986 5.058 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -3.922 2.332 3.986 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.094 3.386 4.878 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -6.071 2.144 6.113 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -4.035 2.937 7.050 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -3.629 3.863 5.618 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -5.962 4.455 7.487 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -4.428 5.303 7.490 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -5.769 6.647 6.199 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -4.961 5.738 5.014 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.557 5.348 5.442 1.00 0.00 H new ATOM 192 N ARG A 13 -7.799 2.288 3.492 1.00 0.00 N ATOM 193 CA ARG A 13 -8.799 3.255 3.049 1.00 0.00 C ATOM 194 C ARG A 13 -8.174 4.642 2.943 1.00 0.00 C ATOM 195 O ARG A 13 -7.798 5.247 3.955 1.00 0.00 O ATOM 196 CB ARG A 13 -9.987 3.283 4.018 1.00 0.00 C ATOM 197 CG ARG A 13 -10.796 1.994 4.035 1.00 0.00 C ATOM 198 CD ARG A 13 -11.513 1.765 2.711 1.00 0.00 C ATOM 199 NE ARG A 13 -12.528 2.789 2.450 1.00 0.00 N ATOM 200 CZ ARG A 13 -13.277 2.836 1.346 1.00 0.00 C ATOM 201 NH1 ARG A 13 -13.113 1.928 0.388 1.00 0.00 N ATOM 202 NH2 ARG A 13 -14.189 3.793 1.200 1.00 0.00 N ATOM 0 H ARG A 13 -8.086 1.710 4.282 1.00 0.00 H new ATOM 0 HA ARG A 13 -9.162 2.954 2.066 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -9.619 3.483 5.024 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -10.644 4.110 3.749 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -10.136 1.152 4.242 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -11.526 2.033 4.843 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -10.784 1.762 1.900 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -11.984 0.782 2.719 1.00 0.00 H new ATOM 0 HE ARG A 13 -12.671 3.511 3.156 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -12.414 1.193 0.496 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -13.687 1.966 -0.455 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -14.317 4.492 1.932 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -14.761 3.828 0.356 1.00 0.00 H new ATOM 216 N GLY A 14 -8.035 5.125 1.715 1.00 0.00 N ATOM 217 CA GLY A 14 -7.433 6.419 1.491 1.00 0.00 C ATOM 218 C GLY A 14 -6.248 6.361 0.542 1.00 0.00 C ATOM 219 O GLY A 14 -5.870 7.377 -0.040 1.00 0.00 O ATOM 0 H GLY A 14 -8.331 4.639 0.869 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -8.183 7.099 1.087 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -7.108 6.834 2.445 1.00 0.00 H new ATOM 223 N GLU A 15 -5.640 5.187 0.397 1.00 0.00 N ATOM 224 CA GLU A 15 -4.487 5.050 -0.473 1.00 0.00 C ATOM 225 C GLU A 15 -4.878 4.572 -1.858 1.00 0.00 C ATOM 226 O GLU A 15 -5.690 3.661 -2.023 1.00 0.00 O ATOM 227 CB GLU A 15 -3.474 4.102 0.144 1.00 0.00 C ATOM 228 CG GLU A 15 -2.998 4.562 1.504 1.00 0.00 C ATOM 229 CD GLU A 15 -2.237 3.488 2.236 1.00 0.00 C ATOM 230 OE1 GLU A 15 -2.677 2.323 2.192 1.00 0.00 O ATOM 231 OE2 GLU A 15 -1.217 3.803 2.882 1.00 0.00 O ATOM 0 H GLU A 15 -5.926 4.328 0.867 1.00 0.00 H new ATOM 0 HA GLU A 15 -4.037 6.037 -0.581 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -3.918 3.111 0.235 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -2.617 4.007 -0.523 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -2.362 5.439 1.386 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -3.856 4.868 2.102 1.00 0.00 H new ATOM 238 N ARG A 16 -4.266 5.191 -2.842 1.00 0.00 N ATOM 239 CA ARG A 16 -4.490 4.856 -4.234 1.00 0.00 C ATOM 240 C ARG A 16 -3.395 3.911 -4.709 1.00 0.00 C ATOM 241 O ARG A 16 -2.211 4.147 -4.458 1.00 0.00 O ATOM 242 CB ARG A 16 -4.512 6.128 -5.091 1.00 0.00 C ATOM 243 CG ARG A 16 -4.617 5.870 -6.590 1.00 0.00 C ATOM 244 CD ARG A 16 -5.899 5.132 -6.950 1.00 0.00 C ATOM 245 NE ARG A 16 -5.972 4.815 -8.380 1.00 0.00 N ATOM 246 CZ ARG A 16 -6.190 5.714 -9.344 1.00 0.00 C ATOM 247 NH1 ARG A 16 -6.415 6.990 -9.036 1.00 0.00 N ATOM 248 NH2 ARG A 16 -6.197 5.333 -10.618 1.00 0.00 N ATOM 0 H ARG A 16 -3.595 5.946 -2.700 1.00 0.00 H new ATOM 0 HA ARG A 16 -5.456 4.362 -4.335 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -5.354 6.747 -4.780 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -3.605 6.700 -4.895 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -4.582 6.819 -7.125 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -3.757 5.286 -6.919 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -5.960 4.210 -6.372 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -6.758 5.742 -6.670 1.00 0.00 H new ATOM 0 HE ARG A 16 -5.848 3.841 -8.658 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -6.422 7.285 -8.060 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -6.581 7.672 -9.776 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -6.036 4.355 -10.859 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -6.363 6.019 -11.354 1.00 0.00 H new ATOM 262 N VAL A 17 -3.793 2.840 -5.379 1.00 0.00 N ATOM 263 CA VAL A 17 -2.845 1.855 -5.879 1.00 0.00 C ATOM 264 C VAL A 17 -1.906 2.475 -6.904 1.00 0.00 C ATOM 265 O VAL A 17 -2.344 3.041 -7.908 1.00 0.00 O ATOM 266 CB VAL A 17 -3.561 0.651 -6.532 1.00 0.00 C ATOM 267 CG1 VAL A 17 -2.580 -0.480 -6.800 1.00 0.00 C ATOM 268 CG2 VAL A 17 -4.718 0.170 -5.669 1.00 0.00 C ATOM 0 H VAL A 17 -4.769 2.630 -5.590 1.00 0.00 H new ATOM 0 HA VAL A 17 -2.275 1.506 -5.018 1.00 0.00 H new ATOM 0 HB VAL A 17 -3.969 0.981 -7.487 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -3.106 -1.317 -7.260 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -1.797 -0.130 -7.472 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -2.133 -0.805 -5.860 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -5.204 -0.678 -6.152 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -4.341 -0.135 -4.693 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -5.439 0.978 -5.543 1.00 0.00 H new ATOM 278 N ARG A 18 -0.619 2.348 -6.641 1.00 0.00 N ATOM 279 CA ARG A 18 0.409 2.862 -7.525 1.00 0.00 C ATOM 280 C ARG A 18 0.931 1.726 -8.387 1.00 0.00 C ATOM 281 O ARG A 18 1.288 1.919 -9.549 1.00 0.00 O ATOM 282 CB ARG A 18 1.549 3.487 -6.716 1.00 0.00 C ATOM 283 CG ARG A 18 2.678 4.047 -7.567 1.00 0.00 C ATOM 284 CD ARG A 18 2.203 5.194 -8.445 1.00 0.00 C ATOM 285 NE ARG A 18 3.285 5.742 -9.265 1.00 0.00 N ATOM 286 CZ ARG A 18 3.140 6.767 -10.104 1.00 0.00 C ATOM 287 NH1 ARG A 18 1.957 7.359 -10.233 1.00 0.00 N ATOM 288 NH2 ARG A 18 4.179 7.199 -10.814 1.00 0.00 N ATOM 0 H ARG A 18 -0.257 1.885 -5.807 1.00 0.00 H new ATOM 0 HA ARG A 18 -0.015 3.638 -8.162 1.00 0.00 H new ATOM 0 HB2 ARG A 18 1.144 4.287 -6.096 1.00 0.00 H new ATOM 0 HB3 ARG A 18 1.956 2.735 -6.040 1.00 0.00 H new ATOM 0 HG2 ARG A 18 3.484 4.393 -6.920 1.00 0.00 H new ATOM 0 HG3 ARG A 18 3.089 3.255 -8.193 1.00 0.00 H new ATOM 0 HD2 ARG A 18 1.398 4.846 -9.092 1.00 0.00 H new ATOM 0 HD3 ARG A 18 1.788 5.983 -7.818 1.00 0.00 H new ATOM 0 HE ARG A 18 4.207 5.313 -9.189 1.00 0.00 H new ATOM 0 HH11 ARG A 18 1.159 7.029 -9.690 1.00 0.00 H new ATOM 0 HH12 ARG A 18 1.847 8.144 -10.875 1.00 0.00 H new ATOM 0 HH21 ARG A 18 5.087 6.745 -10.716 1.00 0.00 H new ATOM 0 HH22 ARG A 18 4.067 7.984 -11.456 1.00 0.00 H new ATOM 302 N GLY A 19 0.962 0.539 -7.801 1.00 0.00 N ATOM 303 CA GLY A 19 1.430 -0.629 -8.513 1.00 0.00 C ATOM 304 C GLY A 19 1.461 -1.859 -7.632 1.00 0.00 C ATOM 305 O GLY A 19 0.801 -1.905 -6.594 1.00 0.00 O ATOM 0 H GLY A 19 0.669 0.364 -6.840 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.783 -0.814 -9.370 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.430 -0.438 -8.904 1.00 0.00 H new ATOM 309 N THR A 20 2.229 -2.849 -8.042 1.00 0.00 N ATOM 310 CA THR A 20 2.356 -4.087 -7.294 1.00 0.00 C ATOM 311 C THR A 20 3.712 -4.169 -6.603 1.00 0.00 C ATOM 312 O THR A 20 4.725 -3.749 -7.160 1.00 0.00 O ATOM 313 CB THR A 20 2.182 -5.305 -8.217 1.00 0.00 C ATOM 314 OG1 THR A 20 2.946 -5.118 -9.416 1.00 0.00 O ATOM 315 CG2 THR A 20 0.716 -5.515 -8.568 1.00 0.00 C ATOM 0 H THR A 20 2.781 -2.820 -8.899 1.00 0.00 H new ATOM 0 HA THR A 20 1.570 -4.095 -6.539 1.00 0.00 H new ATOM 0 HB THR A 20 2.540 -6.190 -7.691 1.00 0.00 H new ATOM 0 HG1 THR A 20 2.834 -5.897 -10.000 1.00 0.00 H new ATOM 0 HG21 THR A 20 0.619 -6.382 -9.221 1.00 0.00 H new ATOM 0 HG22 THR A 20 0.144 -5.682 -7.656 1.00 0.00 H new ATOM 0 HG23 THR A 20 0.334 -4.631 -9.079 1.00 0.00 H new ATOM 323 N CYS A 21 3.726 -4.716 -5.397 1.00 0.00 N ATOM 324 CA CYS A 21 4.961 -4.861 -4.639 1.00 0.00 C ATOM 325 C CYS A 21 5.529 -6.256 -4.817 1.00 0.00 C ATOM 326 O CYS A 21 6.738 -6.449 -4.898 1.00 0.00 O ATOM 327 CB CYS A 21 4.714 -4.573 -3.161 1.00 0.00 C ATOM 328 SG CYS A 21 4.531 -2.803 -2.782 1.00 0.00 S ATOM 0 H CYS A 21 2.895 -5.067 -4.921 1.00 0.00 H new ATOM 0 HA CYS A 21 5.686 -4.140 -5.017 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.814 -5.099 -2.843 1.00 0.00 H new ATOM 0 HB3 CYS A 21 5.542 -4.977 -2.578 1.00 0.00 H new ATOM 333 N GLY A 22 4.636 -7.221 -4.878 1.00 0.00 N ATOM 334 CA GLY A 22 5.035 -8.593 -5.048 1.00 0.00 C ATOM 335 C GLY A 22 3.858 -9.521 -4.915 1.00 0.00 C ATOM 336 O GLY A 22 2.708 -9.088 -5.032 1.00 0.00 O ATOM 0 H GLY A 22 3.629 -7.076 -4.812 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.495 -8.722 -6.028 1.00 0.00 H new ATOM 0 HA3 GLY A 22 5.790 -8.850 -4.305 1.00 0.00 H new ATOM 340 N ILE A 23 4.134 -10.789 -4.657 1.00 0.00 N ATOM 341 CA ILE A 23 3.079 -11.776 -4.501 1.00 0.00 C ATOM 342 C ILE A 23 2.213 -11.441 -3.292 1.00 0.00 C ATOM 343 O ILE A 23 2.640 -11.614 -2.152 1.00 0.00 O ATOM 344 CB ILE A 23 3.656 -13.200 -4.348 1.00 0.00 C ATOM 345 CG1 ILE A 23 4.593 -13.531 -5.516 1.00 0.00 C ATOM 346 CG2 ILE A 23 2.533 -14.226 -4.259 1.00 0.00 C ATOM 347 CD1 ILE A 23 3.923 -13.485 -6.875 1.00 0.00 C ATOM 0 H ILE A 23 5.079 -11.158 -4.551 1.00 0.00 H new ATOM 0 HA ILE A 23 2.468 -11.749 -5.403 1.00 0.00 H new ATOM 0 HB ILE A 23 4.232 -13.238 -3.423 1.00 0.00 H new ATOM 0 HG12 ILE A 23 5.427 -12.829 -5.509 1.00 0.00 H new ATOM 0 HG13 ILE A 23 5.012 -14.526 -5.362 1.00 0.00 H new ATOM 0 HG21 ILE A 23 2.959 -15.223 -4.152 1.00 0.00 H new ATOM 0 HG22 ILE A 23 1.905 -14.005 -3.396 1.00 0.00 H new ATOM 0 HG23 ILE A 23 1.930 -14.185 -5.166 1.00 0.00 H new ATOM 0 HD11 ILE A 23 4.651 -13.730 -7.648 1.00 0.00 H new ATOM 0 HD12 ILE A 23 3.107 -14.207 -6.903 1.00 0.00 H new ATOM 0 HD13 ILE A 23 3.529 -12.484 -7.053 1.00 0.00 H new ATOM 359 N ARG A 24 0.999 -10.965 -3.575 1.00 0.00 N ATOM 360 CA ARG A 24 0.014 -10.585 -2.555 1.00 0.00 C ATOM 361 C ARG A 24 0.313 -9.229 -1.913 1.00 0.00 C ATOM 362 O ARG A 24 -0.261 -8.910 -0.874 1.00 0.00 O ATOM 363 CB ARG A 24 -0.096 -11.649 -1.453 1.00 0.00 C ATOM 364 CG ARG A 24 -0.774 -12.938 -1.890 1.00 0.00 C ATOM 365 CD ARG A 24 -0.909 -13.908 -0.727 1.00 0.00 C ATOM 366 NE ARG A 24 0.391 -14.291 -0.168 1.00 0.00 N ATOM 367 CZ ARG A 24 1.215 -15.186 -0.721 1.00 0.00 C ATOM 368 NH1 ARG A 24 0.839 -15.868 -1.799 1.00 0.00 N ATOM 369 NH2 ARG A 24 2.407 -15.413 -0.179 1.00 0.00 N ATOM 0 H ARG A 24 0.666 -10.830 -4.530 1.00 0.00 H new ATOM 0 HA ARG A 24 -0.936 -10.507 -3.084 1.00 0.00 H new ATOM 0 HB2 ARG A 24 0.905 -11.884 -1.090 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -0.649 -11.229 -0.613 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -1.760 -12.714 -2.297 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -0.197 -13.403 -2.690 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -1.518 -13.453 0.054 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -1.436 -14.802 -1.062 1.00 0.00 H new ATOM 0 HE ARG A 24 0.686 -13.845 0.700 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -0.082 -15.709 -2.207 1.00 0.00 H new ATOM 0 HH12 ARG A 24 1.472 -16.550 -2.217 1.00 0.00 H new ATOM 0 HH21 ARG A 24 2.692 -14.904 0.658 1.00 0.00 H new ATOM 0 HH22 ARG A 24 3.037 -16.096 -0.600 1.00 0.00 H new ATOM 383 N PHE A 25 1.174 -8.410 -2.520 1.00 0.00 N ATOM 384 CA PHE A 25 1.465 -7.101 -1.952 1.00 0.00 C ATOM 385 C PHE A 25 1.288 -6.021 -2.995 1.00 0.00 C ATOM 386 O PHE A 25 1.784 -6.129 -4.118 1.00 0.00 O ATOM 387 CB PHE A 25 2.876 -7.038 -1.363 1.00 0.00 C ATOM 388 CG PHE A 25 3.069 -7.918 -0.160 1.00 0.00 C ATOM 389 CD1 PHE A 25 3.222 -9.287 -0.302 1.00 0.00 C ATOM 390 CD2 PHE A 25 3.079 -7.377 1.115 1.00 0.00 C ATOM 391 CE1 PHE A 25 3.378 -10.101 0.802 1.00 0.00 C ATOM 392 CE2 PHE A 25 3.239 -8.185 2.224 1.00 0.00 C ATOM 393 CZ PHE A 25 3.387 -9.550 2.066 1.00 0.00 C ATOM 0 H PHE A 25 1.670 -8.626 -3.385 1.00 0.00 H new ATOM 0 HA PHE A 25 0.758 -6.934 -1.140 1.00 0.00 H new ATOM 0 HB2 PHE A 25 3.594 -7.325 -2.131 1.00 0.00 H new ATOM 0 HB3 PHE A 25 3.099 -6.007 -1.088 1.00 0.00 H new ATOM 0 HD1 PHE A 25 3.219 -9.724 -1.290 1.00 0.00 H new ATOM 0 HD2 PHE A 25 2.960 -6.311 1.244 1.00 0.00 H new ATOM 0 HE1 PHE A 25 3.493 -11.167 0.676 1.00 0.00 H new ATOM 0 HE2 PHE A 25 3.248 -7.751 3.213 1.00 0.00 H new ATOM 0 HZ PHE A 25 3.510 -10.184 2.931 1.00 0.00 H new ATOM 403 N LEU A 26 0.573 -4.985 -2.611 1.00 0.00 N ATOM 404 CA LEU A 26 0.301 -3.862 -3.487 1.00 0.00 C ATOM 405 C LEU A 26 1.003 -2.613 -2.980 1.00 0.00 C ATOM 406 O LEU A 26 1.087 -2.377 -1.775 1.00 0.00 O ATOM 407 CB LEU A 26 -1.207 -3.591 -3.596 1.00 0.00 C ATOM 408 CG LEU A 26 -2.052 -4.711 -4.220 1.00 0.00 C ATOM 409 CD1 LEU A 26 -2.308 -5.831 -3.222 1.00 0.00 C ATOM 410 CD2 LEU A 26 -3.367 -4.151 -4.738 1.00 0.00 C ATOM 0 H LEU A 26 0.163 -4.896 -1.681 1.00 0.00 H new ATOM 0 HA LEU A 26 0.680 -4.117 -4.476 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -1.592 -3.387 -2.597 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -1.351 -2.685 -4.184 1.00 0.00 H new ATOM 0 HG LEU A 26 -1.492 -5.130 -5.056 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -2.909 -6.609 -3.694 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.357 -6.254 -2.898 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.842 -5.434 -2.359 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -3.957 -4.955 -5.178 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -3.922 -3.703 -3.913 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.167 -3.392 -5.495 1.00 0.00 H new ATOM 422 N TYR A 27 1.491 -1.822 -3.912 1.00 0.00 N ATOM 423 CA TYR A 27 2.178 -0.580 -3.604 1.00 0.00 C ATOM 424 C TYR A 27 1.171 0.552 -3.722 1.00 0.00 C ATOM 425 O TYR A 27 0.700 0.851 -4.821 1.00 0.00 O ATOM 426 CB TYR A 27 3.318 -0.390 -4.607 1.00 0.00 C ATOM 427 CG TYR A 27 4.409 0.573 -4.197 1.00 0.00 C ATOM 428 CD1 TYR A 27 5.003 0.499 -2.945 1.00 0.00 C ATOM 429 CD2 TYR A 27 4.867 1.541 -5.084 1.00 0.00 C ATOM 430 CE1 TYR A 27 6.018 1.366 -2.585 1.00 0.00 C ATOM 431 CE2 TYR A 27 5.883 2.409 -4.733 1.00 0.00 C ATOM 432 CZ TYR A 27 6.454 2.317 -3.482 1.00 0.00 C ATOM 433 OH TYR A 27 7.458 3.187 -3.124 1.00 0.00 O ATOM 0 H TYR A 27 1.423 -2.021 -4.910 1.00 0.00 H new ATOM 0 HA TYR A 27 2.594 -0.595 -2.597 1.00 0.00 H new ATOM 0 HB2 TYR A 27 3.772 -1.362 -4.799 1.00 0.00 H new ATOM 0 HB3 TYR A 27 2.892 -0.046 -5.549 1.00 0.00 H new ATOM 0 HD1 TYR A 27 4.667 -0.248 -2.241 1.00 0.00 H new ATOM 0 HD2 TYR A 27 4.421 1.616 -6.065 1.00 0.00 H new ATOM 0 HE1 TYR A 27 6.467 1.298 -1.605 1.00 0.00 H new ATOM 0 HE2 TYR A 27 6.227 3.155 -5.434 1.00 0.00 H new ATOM 0 HH TYR A 27 7.647 3.793 -3.871 1.00 0.00 H new ATOM 443 N CYS A 28 0.799 1.137 -2.600 1.00 0.00 N ATOM 444 CA CYS A 28 -0.213 2.195 -2.609 1.00 0.00 C ATOM 445 C CYS A 28 0.266 3.506 -1.992 1.00 0.00 C ATOM 446 O CYS A 28 0.960 3.518 -0.979 1.00 0.00 O ATOM 447 CB CYS A 28 -1.461 1.723 -1.868 1.00 0.00 C ATOM 448 SG CYS A 28 -1.942 0.011 -2.250 1.00 0.00 S ATOM 0 H CYS A 28 1.172 0.908 -1.679 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.432 2.397 -3.657 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.290 1.811 -0.795 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -2.290 2.386 -2.114 1.00 0.00 H new ATOM 453 N CYS A 29 -0.155 4.607 -2.606 1.00 0.00 N ATOM 454 CA CYS A 29 0.168 5.951 -2.130 1.00 0.00 C ATOM 455 C CYS A 29 -1.101 6.673 -1.695 1.00 0.00 C ATOM 456 O CYS A 29 -2.072 6.728 -2.448 1.00 0.00 O ATOM 457 CB CYS A 29 0.864 6.781 -3.216 1.00 0.00 C ATOM 458 SG CYS A 29 2.687 6.723 -3.188 1.00 0.00 S ATOM 0 H CYS A 29 -0.730 4.595 -3.448 1.00 0.00 H new ATOM 0 HA CYS A 29 0.847 5.843 -1.284 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.520 6.436 -4.191 1.00 0.00 H new ATOM 0 HB3 CYS A 29 0.548 7.819 -3.116 1.00 0.00 H new ATOM 0 HG CYS A 29 3.159 7.458 -4.150 1.00 0.00 H new ATOM 463 N PRO A 30 -1.114 7.246 -0.482 1.00 0.00 N ATOM 464 CA PRO A 30 -2.275 7.974 0.033 1.00 0.00 C ATOM 465 C PRO A 30 -2.619 9.175 -0.839 1.00 0.00 C ATOM 466 O PRO A 30 -1.727 9.877 -1.320 1.00 0.00 O ATOM 467 CB PRO A 30 -1.839 8.433 1.423 1.00 0.00 C ATOM 468 CG PRO A 30 -0.684 7.558 1.775 1.00 0.00 C ATOM 469 CD PRO A 30 -0.001 7.237 0.478 1.00 0.00 C ATOM 0 HA PRO A 30 -3.171 7.353 0.048 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -1.551 9.484 1.419 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -2.648 8.327 2.145 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -0.004 8.065 2.459 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -1.020 6.650 2.275 1.00 0.00 H new ATOM 0 HD2 PRO A 30 0.758 7.978 0.226 1.00 0.00 H new ATOM 0 HD3 PRO A 30 0.498 6.268 0.511 1.00 0.00 H new