USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 197 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 ARG N :NH3+ 171:sc=-0.00964 (180deg=-0.11) USER MOD Single : A 5 SER OG : rot 180:sc= 0.0669 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= -5! K(o=-5!,f=-4.2) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot -23:sc= -1.88! USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -4.096 7.521 6.582 1.00 0.00 N ATOM 2 CA ARG A 1 -4.697 6.891 5.372 1.00 0.00 C ATOM 3 C ARG A 1 -3.624 6.158 4.561 1.00 0.00 C ATOM 4 O ARG A 1 -3.714 6.044 3.355 1.00 0.00 O ATOM 5 CB ARG A 1 -5.273 8.055 4.565 1.00 0.00 C ATOM 6 CG ARG A 1 -6.526 7.588 3.821 1.00 0.00 C ATOM 7 CD ARG A 1 -7.672 7.407 4.817 1.00 0.00 C ATOM 8 NE ARG A 1 -8.157 8.787 5.099 1.00 0.00 N ATOM 9 CZ ARG A 1 -8.334 9.177 6.331 1.00 0.00 C ATOM 10 NH1 ARG A 1 -9.021 8.437 7.158 1.00 0.00 N ATOM 11 NH2 ARG A 1 -7.820 10.306 6.738 1.00 0.00 N ATOM 0 H1 ARG A 1 -4.799 8.138 7.038 1.00 0.00 H new ATOM 0 H2 ARG A 1 -3.801 6.780 7.249 1.00 0.00 H new ATOM 0 H3 ARG A 1 -3.268 8.086 6.304 1.00 0.00 H new ATOM 0 HA ARG A 1 -5.457 6.153 5.629 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -5.518 8.885 5.228 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -4.531 8.422 3.856 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -6.803 8.317 3.060 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -6.327 6.649 3.305 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -8.465 6.787 4.398 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -7.330 6.915 5.727 1.00 0.00 H new ATOM 0 HE ARG A 1 -8.351 9.427 4.329 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -9.420 7.553 6.841 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -9.159 8.742 8.121 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -7.280 10.883 6.093 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -7.958 10.611 7.701 1.00 0.00 H new ATOM 27 N CYS A 2 -2.610 5.657 5.212 1.00 0.00 N ATOM 28 CA CYS A 2 -1.537 4.931 4.475 1.00 0.00 C ATOM 29 C CYS A 2 -1.150 3.656 5.219 1.00 0.00 C ATOM 30 O CYS A 2 -1.143 3.604 6.433 1.00 0.00 O ATOM 31 CB CYS A 2 -0.363 5.903 4.411 1.00 0.00 C ATOM 32 SG CYS A 2 0.357 6.125 6.057 1.00 0.00 S ATOM 0 H CYS A 2 -2.478 5.719 6.222 1.00 0.00 H new ATOM 0 HA CYS A 2 -1.858 4.625 3.479 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.394 5.526 3.723 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.698 6.864 4.020 1.00 0.00 H new ATOM 37 N LEU A 3 -0.835 2.622 4.492 1.00 0.00 N ATOM 38 CA LEU A 3 -0.455 1.336 5.145 1.00 0.00 C ATOM 39 C LEU A 3 1.037 1.320 5.476 1.00 0.00 C ATOM 40 O LEU A 3 1.850 1.793 4.707 1.00 0.00 O ATOM 41 CB LEU A 3 -0.772 0.255 4.112 1.00 0.00 C ATOM 42 CG LEU A 3 -2.274 0.232 3.830 1.00 0.00 C ATOM 43 CD1 LEU A 3 -2.524 -0.444 2.482 1.00 0.00 C ATOM 44 CD2 LEU A 3 -2.986 -0.553 4.934 1.00 0.00 C ATOM 0 H LEU A 3 -0.824 2.610 3.472 1.00 0.00 H new ATOM 0 HA LEU A 3 -0.992 1.185 6.082 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.223 0.448 3.190 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -0.447 -0.718 4.479 1.00 0.00 H new ATOM 0 HG LEU A 3 -2.658 1.252 3.804 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -3.594 -0.462 2.277 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -2.014 0.112 1.696 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -2.142 -1.465 2.510 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -4.057 -0.571 4.735 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -2.605 -1.574 4.958 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -2.804 -0.074 5.896 1.00 0.00 H new ATOM 56 N PRO A 4 1.346 0.758 6.610 1.00 0.00 N ATOM 57 CA PRO A 4 2.758 0.657 7.046 1.00 0.00 C ATOM 58 C PRO A 4 3.471 -0.428 6.234 1.00 0.00 C ATOM 59 O PRO A 4 3.019 -1.552 6.160 1.00 0.00 O ATOM 60 CB PRO A 4 2.652 0.258 8.515 1.00 0.00 C ATOM 61 CG PRO A 4 1.323 -0.418 8.640 1.00 0.00 C ATOM 62 CD PRO A 4 0.421 0.171 7.585 1.00 0.00 C ATOM 0 HA PRO A 4 3.326 1.577 6.905 1.00 0.00 H new ATOM 0 HB2 PRO A 4 3.463 -0.411 8.801 1.00 0.00 H new ATOM 0 HB3 PRO A 4 2.714 1.130 9.166 1.00 0.00 H new ATOM 0 HG2 PRO A 4 1.425 -1.494 8.502 1.00 0.00 H new ATOM 0 HG3 PRO A 4 0.904 -0.262 9.634 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -0.209 -0.592 7.128 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -0.245 0.924 8.006 1.00 0.00 H new ATOM 70 N SER A 5 4.570 -0.094 5.615 1.00 0.00 N ATOM 71 CA SER A 5 5.305 -1.099 4.797 1.00 0.00 C ATOM 72 C SER A 5 5.298 -2.468 5.484 1.00 0.00 C ATOM 73 O SER A 5 5.100 -2.575 6.679 1.00 0.00 O ATOM 74 CB SER A 5 6.728 -0.555 4.686 1.00 0.00 C ATOM 75 OG SER A 5 6.966 0.359 5.747 1.00 0.00 O ATOM 0 H SER A 5 4.992 0.834 5.641 1.00 0.00 H new ATOM 0 HA SER A 5 4.846 -1.244 3.819 1.00 0.00 H new ATOM 0 HB2 SER A 5 7.447 -1.373 4.728 1.00 0.00 H new ATOM 0 HB3 SER A 5 6.866 -0.059 3.725 1.00 0.00 H new ATOM 0 HG SER A 5 7.879 0.708 5.679 1.00 0.00 H new ATOM 81 N GLY A 6 5.503 -3.515 4.732 1.00 0.00 N ATOM 82 CA GLY A 6 5.499 -4.880 5.331 1.00 0.00 C ATOM 83 C GLY A 6 4.079 -5.446 5.284 1.00 0.00 C ATOM 84 O GLY A 6 3.714 -6.296 6.070 1.00 0.00 O ATOM 0 H GLY A 6 5.673 -3.484 3.727 1.00 0.00 H new ATOM 0 HA2 GLY A 6 6.181 -5.532 4.785 1.00 0.00 H new ATOM 0 HA3 GLY A 6 5.853 -4.839 6.361 1.00 0.00 H new ATOM 88 N LYS A 7 3.274 -4.979 4.365 1.00 0.00 N ATOM 89 CA LYS A 7 1.874 -5.488 4.265 1.00 0.00 C ATOM 90 C LYS A 7 1.373 -5.383 2.823 1.00 0.00 C ATOM 91 O LYS A 7 1.822 -4.554 2.060 1.00 0.00 O ATOM 92 CB LYS A 7 1.057 -4.575 5.179 1.00 0.00 C ATOM 93 CG LYS A 7 0.935 -5.213 6.563 1.00 0.00 C ATOM 94 CD LYS A 7 -0.317 -6.085 6.613 1.00 0.00 C ATOM 95 CE LYS A 7 0.051 -7.483 7.117 1.00 0.00 C ATOM 96 NZ LYS A 7 -1.183 -8.295 6.934 1.00 0.00 N ATOM 0 H LYS A 7 3.526 -4.267 3.679 1.00 0.00 H new ATOM 0 HA LYS A 7 1.795 -6.536 4.554 1.00 0.00 H new ATOM 0 HB2 LYS A 7 1.536 -3.599 5.258 1.00 0.00 H new ATOM 0 HB3 LYS A 7 0.067 -4.410 4.755 1.00 0.00 H new ATOM 0 HG2 LYS A 7 1.819 -5.814 6.777 1.00 0.00 H new ATOM 0 HG3 LYS A 7 0.883 -4.439 7.329 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -1.060 -5.634 7.271 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -0.766 -6.151 5.622 1.00 0.00 H new ATOM 0 HE2 LYS A 7 0.885 -7.899 6.552 1.00 0.00 H new ATOM 0 HE3 LYS A 7 0.356 -7.458 8.163 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -1.009 -9.268 7.258 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -1.958 -7.879 7.489 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -1.445 -8.306 5.928 1.00 0.00 H new ATOM 110 N ALA A 8 0.443 -6.214 2.443 1.00 0.00 N ATOM 111 CA ALA A 8 -0.085 -6.156 1.048 1.00 0.00 C ATOM 112 C ALA A 8 -1.106 -5.032 0.910 1.00 0.00 C ATOM 113 O ALA A 8 -1.878 -4.758 1.807 1.00 0.00 O ATOM 114 CB ALA A 8 -0.742 -7.516 0.815 1.00 0.00 C ATOM 0 H ALA A 8 0.025 -6.931 3.036 1.00 0.00 H new ATOM 0 HA ALA A 8 0.700 -5.954 0.320 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -1.156 -7.552 -0.193 1.00 0.00 H new ATOM 0 HB2 ALA A 8 0.002 -8.304 0.930 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -1.542 -7.663 1.541 1.00 0.00 H new ATOM 120 N CYS A 9 -1.107 -4.385 -0.217 1.00 0.00 N ATOM 121 CA CYS A 9 -2.070 -3.273 -0.442 1.00 0.00 C ATOM 122 C CYS A 9 -2.900 -3.552 -1.695 1.00 0.00 C ATOM 123 O CYS A 9 -3.945 -4.168 -1.644 1.00 0.00 O ATOM 124 CB CYS A 9 -1.226 -1.988 -0.632 1.00 0.00 C ATOM 125 SG CYS A 9 0.425 -2.360 -1.304 1.00 0.00 S ATOM 0 H CYS A 9 -0.479 -4.578 -0.998 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.758 -3.167 0.397 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.747 -1.306 -1.304 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.123 -1.476 0.325 1.00 0.00 H new ATOM 130 N ALA A 10 -2.437 -3.087 -2.814 1.00 0.00 N ATOM 131 CA ALA A 10 -3.154 -3.282 -4.084 1.00 0.00 C ATOM 132 C ALA A 10 -2.185 -3.032 -5.226 1.00 0.00 C ATOM 133 O ALA A 10 -1.050 -3.466 -5.220 1.00 0.00 O ATOM 134 CB ALA A 10 -4.273 -2.236 -4.052 1.00 0.00 C ATOM 0 H ALA A 10 -1.565 -2.565 -2.897 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.558 -4.285 -4.219 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.864 -2.307 -4.965 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -4.915 -2.416 -3.190 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -3.838 -1.239 -3.978 1.00 0.00 H new ATOM 140 N GLY A 11 -2.636 -2.321 -6.181 1.00 0.00 N ATOM 141 CA GLY A 11 -1.787 -1.981 -7.358 1.00 0.00 C ATOM 142 C GLY A 11 -1.306 -0.534 -7.222 1.00 0.00 C ATOM 143 O GLY A 11 -0.156 -0.278 -6.924 1.00 0.00 O ATOM 0 H GLY A 11 -3.582 -1.941 -6.215 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -0.934 -2.658 -7.416 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -2.355 -2.104 -8.280 1.00 0.00 H new ATOM 147 N VAL A 12 -2.181 0.412 -7.430 1.00 0.00 N ATOM 148 CA VAL A 12 -1.778 1.844 -7.305 1.00 0.00 C ATOM 149 C VAL A 12 -2.971 2.687 -6.854 1.00 0.00 C ATOM 150 O VAL A 12 -2.839 3.592 -6.054 1.00 0.00 O ATOM 151 CB VAL A 12 -1.327 2.259 -8.705 1.00 0.00 C ATOM 152 CG1 VAL A 12 -0.559 3.579 -8.623 1.00 0.00 C ATOM 153 CG2 VAL A 12 -0.415 1.176 -9.288 1.00 0.00 C ATOM 0 H VAL A 12 -3.157 0.256 -7.681 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.988 1.987 -6.568 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.200 2.385 -9.345 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -0.237 3.875 -9.621 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -1.206 4.351 -8.206 1.00 0.00 H new ATOM 0 HG13 VAL A 12 0.314 3.453 -7.983 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -0.093 1.471 -10.287 1.00 0.00 H new ATOM 0 HG22 VAL A 12 0.458 1.051 -8.647 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -0.960 0.234 -9.346 1.00 0.00 H new ATOM 163 N THR A 13 -4.136 2.394 -7.359 1.00 0.00 N ATOM 164 CA THR A 13 -5.344 3.175 -6.958 1.00 0.00 C ATOM 165 C THR A 13 -6.184 2.372 -5.961 1.00 0.00 C ATOM 166 O THR A 13 -7.139 1.715 -6.326 1.00 0.00 O ATOM 167 CB THR A 13 -6.126 3.400 -8.253 1.00 0.00 C ATOM 168 OG1 THR A 13 -7.267 4.201 -7.979 1.00 0.00 O ATOM 169 CG2 THR A 13 -6.571 2.053 -8.823 1.00 0.00 C ATOM 0 H THR A 13 -4.306 1.647 -8.033 1.00 0.00 H new ATOM 0 HA THR A 13 -5.082 4.115 -6.473 1.00 0.00 H new ATOM 0 HB THR A 13 -5.491 3.906 -8.980 1.00 0.00 H new ATOM 0 HG1 THR A 13 -7.770 4.348 -8.807 1.00 0.00 H new ATOM 0 HG21 THR A 13 -7.128 2.215 -9.746 1.00 0.00 H new ATOM 0 HG22 THR A 13 -5.695 1.439 -9.031 1.00 0.00 H new ATOM 0 HG23 THR A 13 -7.208 1.544 -8.099 1.00 0.00 H new ATOM 177 N GLN A 14 -5.836 2.421 -4.705 1.00 0.00 N ATOM 178 CA GLN A 14 -6.616 1.662 -3.686 1.00 0.00 C ATOM 179 C GLN A 14 -7.231 2.626 -2.672 1.00 0.00 C ATOM 180 O GLN A 14 -6.979 3.815 -2.699 1.00 0.00 O ATOM 181 CB GLN A 14 -5.597 0.747 -3.006 1.00 0.00 C ATOM 182 CG GLN A 14 -4.547 1.597 -2.289 1.00 0.00 C ATOM 183 CD GLN A 14 -3.344 1.815 -3.210 1.00 0.00 C ATOM 184 OE1 GLN A 14 -3.037 2.933 -3.571 1.00 0.00 O ATOM 185 NE2 GLN A 14 -2.643 0.787 -3.604 1.00 0.00 N ATOM 0 H GLN A 14 -5.046 2.953 -4.340 1.00 0.00 H new ATOM 0 HA GLN A 14 -7.437 1.098 -4.129 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -6.099 0.092 -2.293 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -5.118 0.105 -3.746 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -4.976 2.557 -2.002 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -4.230 1.102 -1.371 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -2.901 -0.152 -3.301 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -1.838 0.923 -4.215 1.00 0.00 H new ATOM 194 N LYS A 15 -8.033 2.126 -1.773 1.00 0.00 N ATOM 195 CA LYS A 15 -8.656 3.020 -0.757 1.00 0.00 C ATOM 196 C LYS A 15 -7.576 3.570 0.175 1.00 0.00 C ATOM 197 O LYS A 15 -7.711 4.636 0.742 1.00 0.00 O ATOM 198 CB LYS A 15 -9.648 2.133 0.006 1.00 0.00 C ATOM 199 CG LYS A 15 -8.891 1.149 0.901 1.00 0.00 C ATOM 200 CD LYS A 15 -9.478 -0.253 0.730 1.00 0.00 C ATOM 201 CE LYS A 15 -8.467 -1.146 0.006 1.00 0.00 C ATOM 202 NZ LYS A 15 -9.197 -2.417 -0.256 1.00 0.00 N ATOM 0 H LYS A 15 -8.283 1.140 -1.698 1.00 0.00 H new ATOM 0 HA LYS A 15 -9.157 3.879 -1.203 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -10.310 2.752 0.611 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -10.276 1.587 -0.698 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -7.832 1.146 0.641 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -8.963 1.460 1.943 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -9.722 -0.678 1.704 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -10.407 -0.203 0.162 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -8.128 -0.687 -0.922 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -7.582 -1.318 0.618 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -8.569 -3.082 -0.751 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -9.502 -2.835 0.646 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -10.031 -2.223 -0.847 1.00 0.00 H new ATOM 216 N ILE A 16 -6.498 2.851 0.325 1.00 0.00 N ATOM 217 CA ILE A 16 -5.392 3.329 1.208 1.00 0.00 C ATOM 218 C ILE A 16 -4.039 2.993 0.569 1.00 0.00 C ATOM 219 O ILE A 16 -3.643 1.846 0.523 1.00 0.00 O ATOM 220 CB ILE A 16 -5.583 2.575 2.525 1.00 0.00 C ATOM 221 CG1 ILE A 16 -6.959 2.916 3.103 1.00 0.00 C ATOM 222 CG2 ILE A 16 -4.500 2.994 3.520 1.00 0.00 C ATOM 223 CD1 ILE A 16 -7.234 2.038 4.325 1.00 0.00 C ATOM 0 H ILE A 16 -6.333 1.951 -0.126 1.00 0.00 H new ATOM 0 HA ILE A 16 -5.410 4.408 1.361 1.00 0.00 H new ATOM 0 HB ILE A 16 -5.512 1.503 2.344 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -6.996 3.969 3.383 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -7.730 2.759 2.349 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -4.639 2.455 4.457 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -3.518 2.760 3.109 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -4.570 4.066 3.704 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -8.214 2.282 4.735 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -7.215 0.989 4.031 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -6.469 2.217 5.081 1.00 0.00 H new ATOM 235 N PRO A 17 -3.382 4.012 0.081 1.00 0.00 N ATOM 236 CA PRO A 17 -2.066 3.828 -0.583 1.00 0.00 C ATOM 237 C PRO A 17 -0.973 3.483 0.432 1.00 0.00 C ATOM 238 O PRO A 17 -1.081 3.775 1.606 1.00 0.00 O ATOM 239 CB PRO A 17 -1.797 5.186 -1.225 1.00 0.00 C ATOM 240 CG PRO A 17 -2.593 6.159 -0.415 1.00 0.00 C ATOM 241 CD PRO A 17 -3.800 5.419 0.100 1.00 0.00 C ATOM 0 HA PRO A 17 -2.070 3.007 -1.300 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -0.735 5.430 -1.203 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -2.105 5.197 -2.270 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -1.999 6.550 0.411 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -2.894 7.012 -1.023 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -4.069 5.743 1.105 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -4.672 5.586 -0.533 1.00 0.00 H new ATOM 249 N CYS A 18 0.084 2.865 -0.024 1.00 0.00 N ATOM 250 CA CYS A 18 1.199 2.499 0.897 1.00 0.00 C ATOM 251 C CYS A 18 1.920 3.765 1.371 1.00 0.00 C ATOM 252 O CYS A 18 2.457 4.527 0.591 1.00 0.00 O ATOM 253 CB CYS A 18 2.113 1.601 0.059 1.00 0.00 C ATOM 254 SG CYS A 18 3.735 1.442 0.846 1.00 0.00 S ATOM 0 H CYS A 18 0.223 2.597 -0.998 1.00 0.00 H new ATOM 0 HA CYS A 18 0.862 1.988 1.799 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.660 0.616 -0.056 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.226 2.019 -0.941 1.00 0.00 H new ATOM 259 N CYS A 19 1.926 3.980 2.655 1.00 0.00 N ATOM 260 CA CYS A 19 2.597 5.180 3.230 1.00 0.00 C ATOM 261 C CYS A 19 3.948 5.313 2.564 1.00 0.00 C ATOM 262 O CYS A 19 4.442 6.391 2.303 1.00 0.00 O ATOM 263 CB CYS A 19 2.746 4.866 4.719 1.00 0.00 C ATOM 264 SG CYS A 19 2.335 6.334 5.694 1.00 0.00 S ATOM 0 H CYS A 19 1.488 3.366 3.342 1.00 0.00 H new ATOM 0 HA CYS A 19 2.051 6.112 3.081 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.091 4.039 4.994 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.766 4.549 4.934 1.00 0.00 H new ATOM 269 N GLY A 20 4.517 4.196 2.247 1.00 0.00 N ATOM 270 CA GLY A 20 5.819 4.194 1.537 1.00 0.00 C ATOM 271 C GLY A 20 5.494 4.065 0.059 1.00 0.00 C ATOM 272 O GLY A 20 5.008 4.989 -0.562 1.00 0.00 O ATOM 0 H GLY A 20 4.135 3.272 2.450 1.00 0.00 H new ATOM 0 HA2 GLY A 20 6.372 5.112 1.735 1.00 0.00 H new ATOM 0 HA3 GLY A 20 6.444 3.366 1.872 1.00 0.00 H new ATOM 276 N SER A 21 5.699 2.915 -0.502 1.00 0.00 N ATOM 277 CA SER A 21 5.334 2.728 -1.925 1.00 0.00 C ATOM 278 C SER A 21 4.752 1.329 -2.124 1.00 0.00 C ATOM 279 O SER A 21 5.418 0.335 -1.914 1.00 0.00 O ATOM 280 CB SER A 21 6.630 2.910 -2.712 1.00 0.00 C ATOM 281 OG SER A 21 7.248 1.643 -2.899 1.00 0.00 O ATOM 0 H SER A 21 6.101 2.099 -0.040 1.00 0.00 H new ATOM 0 HA SER A 21 4.577 3.438 -2.259 1.00 0.00 H new ATOM 0 HB2 SER A 21 6.421 3.372 -3.677 1.00 0.00 H new ATOM 0 HB3 SER A 21 7.303 3.580 -2.177 1.00 0.00 H new ATOM 0 HG SER A 21 6.932 1.020 -2.212 1.00 0.00 H new ATOM 287 N CYS A 22 3.512 1.240 -2.519 1.00 0.00 N ATOM 288 CA CYS A 22 2.889 -0.100 -2.716 1.00 0.00 C ATOM 289 C CYS A 22 3.332 -0.700 -4.052 1.00 0.00 C ATOM 290 O CYS A 22 2.630 -0.626 -5.040 1.00 0.00 O ATOM 291 CB CYS A 22 1.381 0.156 -2.719 1.00 0.00 C ATOM 292 SG CYS A 22 0.507 -1.387 -3.079 1.00 0.00 S ATOM 0 H CYS A 22 2.904 2.035 -2.714 1.00 0.00 H new ATOM 0 HA CYS A 22 3.181 -0.806 -1.938 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.066 0.547 -1.752 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.131 0.910 -3.465 1.00 0.00 H new ATOM 297 N VAL A 23 4.492 -1.297 -4.084 1.00 0.00 N ATOM 298 CA VAL A 23 4.980 -1.909 -5.356 1.00 0.00 C ATOM 299 C VAL A 23 4.893 -3.431 -5.266 1.00 0.00 C ATOM 300 O VAL A 23 5.119 -4.020 -4.229 1.00 0.00 O ATOM 301 CB VAL A 23 6.443 -1.475 -5.526 1.00 0.00 C ATOM 302 CG1 VAL A 23 6.717 -1.192 -7.004 1.00 0.00 C ATOM 303 CG2 VAL A 23 6.738 -0.209 -4.710 1.00 0.00 C ATOM 0 H VAL A 23 5.123 -1.388 -3.288 1.00 0.00 H new ATOM 0 HA VAL A 23 4.376 -1.586 -6.204 1.00 0.00 H new ATOM 0 HB VAL A 23 7.086 -2.279 -5.168 1.00 0.00 H new ATOM 0 HG11 VAL A 23 7.755 -0.883 -7.129 1.00 0.00 H new ATOM 0 HG12 VAL A 23 6.534 -2.094 -7.587 1.00 0.00 H new ATOM 0 HG13 VAL A 23 6.058 -0.396 -7.350 1.00 0.00 H new ATOM 0 HG21 VAL A 23 7.781 0.078 -4.847 1.00 0.00 H new ATOM 0 HG22 VAL A 23 6.091 0.601 -5.048 1.00 0.00 H new ATOM 0 HG23 VAL A 23 6.552 -0.405 -3.654 1.00 0.00 H new ATOM 313 N ARG A 24 4.566 -4.064 -6.352 1.00 0.00 N ATOM 314 CA ARG A 24 4.448 -5.548 -6.357 1.00 0.00 C ATOM 315 C ARG A 24 3.386 -5.986 -5.359 1.00 0.00 C ATOM 316 O ARG A 24 3.507 -6.991 -4.686 1.00 0.00 O ATOM 317 CB ARG A 24 5.829 -6.075 -5.967 1.00 0.00 C ATOM 318 CG ARG A 24 6.128 -7.357 -6.748 1.00 0.00 C ATOM 319 CD ARG A 24 5.186 -8.471 -6.284 1.00 0.00 C ATOM 320 NE ARG A 24 5.917 -9.738 -6.567 1.00 0.00 N ATOM 321 CZ ARG A 24 6.393 -9.965 -7.761 1.00 0.00 C ATOM 322 NH1 ARG A 24 5.633 -10.502 -8.676 1.00 0.00 N ATOM 323 NH2 ARG A 24 7.631 -9.657 -8.040 1.00 0.00 N ATOM 0 H ARG A 24 4.373 -3.614 -7.247 1.00 0.00 H new ATOM 0 HA ARG A 24 4.145 -5.936 -7.330 1.00 0.00 H new ATOM 0 HB2 ARG A 24 6.589 -5.323 -6.178 1.00 0.00 H new ATOM 0 HB3 ARG A 24 5.865 -6.273 -4.896 1.00 0.00 H new ATOM 0 HG2 ARG A 24 6.002 -7.182 -7.816 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.165 -7.656 -6.594 1.00 0.00 H new ATOM 0 HD2 ARG A 24 4.956 -8.377 -5.223 1.00 0.00 H new ATOM 0 HD3 ARG A 24 4.238 -8.434 -6.820 1.00 0.00 H new ATOM 0 HE ARG A 24 6.046 -10.428 -5.827 1.00 0.00 H new ATOM 0 HH11 ARG A 24 4.666 -10.745 -8.458 1.00 0.00 H new ATOM 0 HH12 ARG A 24 6.006 -10.679 -9.609 1.00 0.00 H new ATOM 0 HH21 ARG A 24 8.226 -9.239 -7.325 1.00 0.00 H new ATOM 0 HH22 ARG A 24 8.003 -9.834 -8.973 1.00 0.00 H new ATOM 337 N GLY A 25 2.346 -5.223 -5.273 1.00 0.00 N ATOM 338 CA GLY A 25 1.240 -5.549 -4.335 1.00 0.00 C ATOM 339 C GLY A 25 1.796 -5.552 -2.921 1.00 0.00 C ATOM 340 O GLY A 25 1.288 -6.219 -2.041 1.00 0.00 O ATOM 0 H GLY A 25 2.208 -4.373 -5.819 1.00 0.00 H new ATOM 0 HA2 GLY A 25 0.438 -4.817 -4.426 1.00 0.00 H new ATOM 0 HA3 GLY A 25 0.812 -6.522 -4.576 1.00 0.00 H new ATOM 344 N LYS A 26 2.847 -4.816 -2.696 1.00 0.00 N ATOM 345 CA LYS A 26 3.441 -4.789 -1.340 1.00 0.00 C ATOM 346 C LYS A 26 3.892 -3.373 -0.960 1.00 0.00 C ATOM 347 O LYS A 26 4.435 -2.646 -1.765 1.00 0.00 O ATOM 348 CB LYS A 26 4.641 -5.734 -1.416 1.00 0.00 C ATOM 349 CG LYS A 26 5.065 -6.145 -0.004 1.00 0.00 C ATOM 350 CD LYS A 26 5.599 -7.579 -0.029 1.00 0.00 C ATOM 351 CE LYS A 26 6.974 -7.625 0.642 1.00 0.00 C ATOM 352 NZ LYS A 26 6.693 -7.877 2.084 1.00 0.00 N ATOM 0 H LYS A 26 3.316 -4.236 -3.392 1.00 0.00 H new ATOM 0 HA LYS A 26 2.723 -5.093 -0.579 1.00 0.00 H new ATOM 0 HB2 LYS A 26 4.384 -6.617 -2.000 1.00 0.00 H new ATOM 0 HB3 LYS A 26 5.470 -5.244 -1.927 1.00 0.00 H new ATOM 0 HG2 LYS A 26 5.832 -5.466 0.369 1.00 0.00 H new ATOM 0 HG3 LYS A 26 4.217 -6.073 0.677 1.00 0.00 H new ATOM 0 HD2 LYS A 26 4.908 -8.244 0.488 1.00 0.00 H new ATOM 0 HD3 LYS A 26 5.673 -7.933 -1.057 1.00 0.00 H new ATOM 0 HE2 LYS A 26 7.594 -8.414 0.217 1.00 0.00 H new ATOM 0 HE3 LYS A 26 7.512 -6.687 0.503 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 7.589 -7.922 2.610 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 6.107 -7.106 2.463 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 6.186 -8.779 2.186 1.00 0.00 H new ATOM 366 N CYS A 27 3.679 -2.992 0.269 1.00 0.00 N ATOM 367 CA CYS A 27 4.098 -1.635 0.730 1.00 0.00 C ATOM 368 C CYS A 27 5.583 -1.666 1.118 1.00 0.00 C ATOM 369 O CYS A 27 5.935 -1.932 2.248 1.00 0.00 O ATOM 370 CB CYS A 27 3.207 -1.358 1.949 1.00 0.00 C ATOM 371 SG CYS A 27 3.398 0.357 2.515 1.00 0.00 S ATOM 0 H CYS A 27 3.229 -3.567 0.981 1.00 0.00 H new ATOM 0 HA CYS A 27 3.988 -0.863 -0.031 1.00 0.00 H new ATOM 0 HB2 CYS A 27 2.164 -1.547 1.693 1.00 0.00 H new ATOM 0 HB3 CYS A 27 3.466 -2.043 2.757 1.00 0.00 H new ATOM 376 N SER A 28 6.456 -1.410 0.182 1.00 0.00 N ATOM 377 CA SER A 28 7.916 -1.436 0.491 1.00 0.00 C ATOM 378 C SER A 28 8.255 -0.379 1.545 1.00 0.00 C ATOM 379 O SER A 28 8.930 -0.721 2.503 1.00 0.00 O ATOM 380 CB SER A 28 8.606 -1.109 -0.832 1.00 0.00 C ATOM 381 OG SER A 28 10.011 -1.273 -0.686 1.00 0.00 O ATOM 382 OXT SER A 28 7.836 0.753 1.377 1.00 0.00 O ATOM 0 H SER A 28 6.222 -1.184 -0.785 1.00 0.00 H new ATOM 0 HA SER A 28 8.234 -2.398 0.892 1.00 0.00 H new ATOM 0 HB2 SER A 28 8.233 -1.762 -1.621 1.00 0.00 H new ATOM 0 HB3 SER A 28 8.377 -0.086 -1.131 1.00 0.00 H new ATOM 0 HG SER A 28 10.455 -1.065 -1.535 1.00 0.00 H new