USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=10 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 6 MET CE :methyl 152:sc= -0.272 (180deg=-0.892) USER MOD Single : A 12 LYS NZ :NH3+ 153:sc= -0.102 (180deg=-1.04) USER MOD Single : A 13 SER OG : rot -50:sc= 0.0569 USER MOD Single : A 14 THR OG1 : rot 150:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0 K(o=0,f=-1.6) USER MOD Single : A 23 SER OG : rot 170:sc= -0.0409 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -146:sc= 0.578 (180deg=0.191) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 6.927 4.205 5.380 1.00 0.00 N ATOM 11 CA CYS A 2 6.190 5.411 4.880 1.00 0.00 C ATOM 12 C CYS A 2 6.371 5.571 3.364 1.00 0.00 C ATOM 13 O CYS A 2 7.117 6.416 2.901 1.00 0.00 O ATOM 14 CB CYS A 2 6.790 6.602 5.634 1.00 0.00 C ATOM 15 SG CYS A 2 5.679 8.025 5.493 1.00 0.00 S ATOM 0 HA CYS A 2 5.117 5.328 5.053 1.00 0.00 H new ATOM 0 HB2 CYS A 2 6.938 6.345 6.683 1.00 0.00 H new ATOM 0 HB3 CYS A 2 7.769 6.849 5.225 1.00 0.00 H new ATOM 20 N GLY A 3 5.687 4.766 2.591 1.00 0.00 N ATOM 21 CA GLY A 3 5.808 4.866 1.107 1.00 0.00 C ATOM 22 C GLY A 3 4.894 5.981 0.592 1.00 0.00 C ATOM 23 O GLY A 3 5.335 7.084 0.331 1.00 0.00 O ATOM 0 H GLY A 3 5.049 4.043 2.925 1.00 0.00 H new ATOM 0 HA2 GLY A 3 6.842 5.072 0.829 1.00 0.00 H new ATOM 0 HA3 GLY A 3 5.537 3.917 0.645 1.00 0.00 H new ATOM 27 N GLY A 4 3.623 5.699 0.445 1.00 0.00 N ATOM 28 CA GLY A 4 2.672 6.739 -0.051 1.00 0.00 C ATOM 29 C GLY A 4 1.506 6.062 -0.774 1.00 0.00 C ATOM 30 O GLY A 4 0.937 5.103 -0.286 1.00 0.00 O ATOM 0 H GLY A 4 3.203 4.792 0.648 1.00 0.00 H new ATOM 0 HA2 GLY A 4 2.300 7.334 0.783 1.00 0.00 H new ATOM 0 HA3 GLY A 4 3.185 7.423 -0.727 1.00 0.00 H new ATOM 34 N LEU A 5 1.144 6.555 -1.934 1.00 0.00 N ATOM 35 CA LEU A 5 0.011 5.942 -2.695 1.00 0.00 C ATOM 36 C LEU A 5 0.524 5.110 -3.883 1.00 0.00 C ATOM 37 O LEU A 5 -0.242 4.448 -4.558 1.00 0.00 O ATOM 38 CB LEU A 5 -0.825 7.125 -3.183 1.00 0.00 C ATOM 39 CG LEU A 5 -2.298 6.866 -2.866 1.00 0.00 C ATOM 40 CD1 LEU A 5 -2.974 8.181 -2.475 1.00 0.00 C ATOM 41 CD2 LEU A 5 -2.986 6.280 -4.101 1.00 0.00 C ATOM 0 H LEU A 5 1.585 7.356 -2.386 1.00 0.00 H new ATOM 0 HA LEU A 5 -0.568 5.258 -2.075 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -0.493 8.044 -2.700 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -0.690 7.262 -4.256 1.00 0.00 H new ATOM 0 HG LEU A 5 -2.376 6.161 -2.038 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -4.024 7.997 -2.249 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -2.481 8.596 -1.596 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -2.899 8.888 -3.301 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -4.037 6.094 -3.878 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -2.910 6.985 -4.929 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.502 5.343 -4.377 1.00 0.00 H new ATOM 53 N MET A 6 1.812 5.124 -4.134 1.00 0.00 N ATOM 54 CA MET A 6 2.375 4.322 -5.262 1.00 0.00 C ATOM 55 C MET A 6 3.807 3.885 -4.926 1.00 0.00 C ATOM 56 O MET A 6 4.658 3.786 -5.792 1.00 0.00 O ATOM 57 CB MET A 6 2.366 5.257 -6.474 1.00 0.00 C ATOM 58 CG MET A 6 2.528 4.433 -7.754 1.00 0.00 C ATOM 59 SD MET A 6 1.722 5.288 -9.130 1.00 0.00 S ATOM 60 CE MET A 6 0.516 3.998 -9.524 1.00 0.00 C ATOM 0 H MET A 6 2.499 5.659 -3.603 1.00 0.00 H new ATOM 0 HA MET A 6 1.798 3.417 -5.453 1.00 0.00 H new ATOM 0 HB2 MET A 6 1.433 5.819 -6.506 1.00 0.00 H new ATOM 0 HB3 MET A 6 3.174 5.984 -6.392 1.00 0.00 H new ATOM 0 HG2 MET A 6 3.586 4.286 -7.973 1.00 0.00 H new ATOM 0 HG3 MET A 6 2.090 3.444 -7.620 1.00 0.00 H new ATOM 0 HE1 MET A 6 -0.371 4.452 -9.966 1.00 0.00 H new ATOM 0 HE2 MET A 6 0.954 3.294 -10.231 1.00 0.00 H new ATOM 0 HE3 MET A 6 0.237 3.470 -8.612 1.00 0.00 H new ATOM 70 N ALA A 7 4.077 3.623 -3.670 1.00 0.00 N ATOM 71 CA ALA A 7 5.452 3.191 -3.265 1.00 0.00 C ATOM 72 C ALA A 7 5.701 1.741 -3.697 1.00 0.00 C ATOM 73 O ALA A 7 4.952 1.177 -4.467 1.00 0.00 O ATOM 74 CB ALA A 7 5.470 3.318 -1.739 1.00 0.00 C ATOM 0 H ALA A 7 3.404 3.690 -2.907 1.00 0.00 H new ATOM 0 HA ALA A 7 6.232 3.793 -3.731 1.00 0.00 H new ATOM 0 HB1 ALA A 7 6.447 3.019 -1.361 1.00 0.00 H new ATOM 0 HB2 ALA A 7 5.273 4.352 -1.458 1.00 0.00 H new ATOM 0 HB3 ALA A 7 4.702 2.673 -1.311 1.00 0.00 H new ATOM 80 N GLY A 8 6.752 1.135 -3.214 1.00 0.00 N ATOM 81 CA GLY A 8 7.044 -0.276 -3.606 1.00 0.00 C ATOM 82 C GLY A 8 6.939 -1.182 -2.379 1.00 0.00 C ATOM 83 O GLY A 8 7.913 -1.425 -1.691 1.00 0.00 O ATOM 0 H GLY A 8 7.420 1.554 -2.567 1.00 0.00 H new ATOM 0 HA2 GLY A 8 6.342 -0.603 -4.373 1.00 0.00 H new ATOM 0 HA3 GLY A 8 8.043 -0.345 -4.037 1.00 0.00 H new ATOM 87 N CYS A 9 5.762 -1.686 -2.105 1.00 0.00 N ATOM 88 CA CYS A 9 5.582 -2.585 -0.926 1.00 0.00 C ATOM 89 C CYS A 9 5.578 -4.055 -1.380 1.00 0.00 C ATOM 90 O CYS A 9 4.674 -4.811 -1.077 1.00 0.00 O ATOM 91 CB CYS A 9 4.235 -2.174 -0.321 1.00 0.00 C ATOM 92 SG CYS A 9 2.878 -2.719 -1.390 1.00 0.00 S ATOM 0 H CYS A 9 4.917 -1.513 -2.649 1.00 0.00 H new ATOM 0 HA CYS A 9 6.387 -2.495 -0.196 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.125 -2.612 0.671 1.00 0.00 H new ATOM 0 HB3 CYS A 9 4.198 -1.092 -0.198 1.00 0.00 H new ATOM 97 N ASP A 10 6.591 -4.464 -2.104 1.00 0.00 N ATOM 98 CA ASP A 10 6.654 -5.881 -2.580 1.00 0.00 C ATOM 99 C ASP A 10 6.958 -6.818 -1.404 1.00 0.00 C ATOM 100 O ASP A 10 8.093 -6.954 -0.983 1.00 0.00 O ATOM 101 CB ASP A 10 7.787 -5.908 -3.612 1.00 0.00 C ATOM 102 CG ASP A 10 7.954 -7.331 -4.155 1.00 0.00 C ATOM 103 OD1 ASP A 10 7.141 -7.733 -4.972 1.00 0.00 O ATOM 104 OD2 ASP A 10 8.891 -7.995 -3.741 1.00 0.00 O ATOM 0 H ASP A 10 7.377 -3.878 -2.386 1.00 0.00 H new ATOM 0 HA ASP A 10 5.712 -6.216 -3.013 1.00 0.00 H new ATOM 0 HB2 ASP A 10 7.566 -5.220 -4.428 1.00 0.00 H new ATOM 0 HB3 ASP A 10 8.717 -5.571 -3.155 1.00 0.00 H new ATOM 109 N GLY A 11 5.949 -7.459 -0.872 1.00 0.00 N ATOM 110 CA GLY A 11 6.163 -8.383 0.277 1.00 0.00 C ATOM 111 C GLY A 11 4.902 -8.415 1.139 1.00 0.00 C ATOM 112 O GLY A 11 4.407 -7.390 1.569 1.00 0.00 O ATOM 0 H GLY A 11 4.982 -7.380 -1.187 1.00 0.00 H new ATOM 0 HA2 GLY A 11 6.396 -9.384 -0.085 1.00 0.00 H new ATOM 0 HA3 GLY A 11 7.015 -8.053 0.871 1.00 0.00 H new ATOM 116 N LYS A 12 4.382 -9.587 1.396 1.00 0.00 N ATOM 117 CA LYS A 12 3.147 -9.704 2.241 1.00 0.00 C ATOM 118 C LYS A 12 3.408 -9.203 3.673 1.00 0.00 C ATOM 119 O LYS A 12 2.484 -8.966 4.427 1.00 0.00 O ATOM 120 CB LYS A 12 2.787 -11.199 2.251 1.00 0.00 C ATOM 121 CG LYS A 12 4.034 -12.041 2.554 1.00 0.00 C ATOM 122 CD LYS A 12 3.776 -12.946 3.763 1.00 0.00 C ATOM 123 CE LYS A 12 4.918 -13.964 3.903 1.00 0.00 C ATOM 124 NZ LYS A 12 6.172 -13.153 3.923 1.00 0.00 N ATOM 0 H LYS A 12 4.758 -10.473 1.058 1.00 0.00 H new ATOM 0 HA LYS A 12 2.336 -9.096 1.841 1.00 0.00 H new ATOM 0 HB2 LYS A 12 2.019 -11.391 3.000 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.370 -11.487 1.286 1.00 0.00 H new ATOM 0 HG2 LYS A 12 4.294 -12.646 1.685 1.00 0.00 H new ATOM 0 HG3 LYS A 12 4.884 -11.388 2.753 1.00 0.00 H new ATOM 0 HD2 LYS A 12 3.699 -12.345 4.669 1.00 0.00 H new ATOM 0 HD3 LYS A 12 2.825 -13.466 3.644 1.00 0.00 H new ATOM 0 HE2 LYS A 12 4.813 -14.548 4.817 1.00 0.00 H new ATOM 0 HE3 LYS A 12 4.920 -14.669 3.072 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 6.908 -13.665 4.450 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 6.495 -12.989 2.948 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 5.987 -12.240 4.385 1.00 0.00 H new ATOM 138 N SER A 13 4.656 -9.034 4.048 1.00 0.00 N ATOM 139 CA SER A 13 4.969 -8.541 5.424 1.00 0.00 C ATOM 140 C SER A 13 5.493 -7.095 5.368 1.00 0.00 C ATOM 141 O SER A 13 6.279 -6.681 6.199 1.00 0.00 O ATOM 142 CB SER A 13 6.048 -9.491 5.945 1.00 0.00 C ATOM 143 OG SER A 13 6.114 -9.394 7.361 1.00 0.00 O ATOM 0 H SER A 13 5.469 -9.217 3.459 1.00 0.00 H new ATOM 0 HA SER A 13 4.091 -8.529 6.070 1.00 0.00 H new ATOM 0 HB2 SER A 13 5.821 -10.515 5.649 1.00 0.00 H new ATOM 0 HB3 SER A 13 7.013 -9.239 5.506 1.00 0.00 H new ATOM 0 HG SER A 13 6.184 -8.452 7.621 1.00 0.00 H new ATOM 149 N THR A 14 5.059 -6.327 4.396 1.00 0.00 N ATOM 150 CA THR A 14 5.527 -4.907 4.285 1.00 0.00 C ATOM 151 C THR A 14 4.511 -3.954 4.935 1.00 0.00 C ATOM 152 O THR A 14 3.405 -4.342 5.265 1.00 0.00 O ATOM 153 CB THR A 14 5.643 -4.635 2.775 1.00 0.00 C ATOM 154 OG1 THR A 14 6.366 -3.427 2.569 1.00 0.00 O ATOM 155 CG2 THR A 14 4.248 -4.504 2.156 1.00 0.00 C ATOM 0 H THR A 14 4.401 -6.622 3.675 1.00 0.00 H new ATOM 0 HA THR A 14 6.476 -4.748 4.797 1.00 0.00 H new ATOM 0 HB THR A 14 6.167 -5.465 2.301 1.00 0.00 H new ATOM 0 HG1 THR A 14 6.850 -3.477 1.719 1.00 0.00 H new ATOM 0 HG21 THR A 14 4.341 -4.312 1.087 1.00 0.00 H new ATOM 0 HG22 THR A 14 3.693 -5.429 2.311 1.00 0.00 H new ATOM 0 HG23 THR A 14 3.716 -3.678 2.628 1.00 0.00 H new ATOM 163 N PHE A 15 4.879 -2.708 5.112 1.00 0.00 N ATOM 164 CA PHE A 15 3.940 -1.722 5.733 1.00 0.00 C ATOM 165 C PHE A 15 4.211 -0.311 5.183 1.00 0.00 C ATOM 166 O PHE A 15 5.337 0.047 4.889 1.00 0.00 O ATOM 167 CB PHE A 15 4.208 -1.800 7.247 1.00 0.00 C ATOM 168 CG PHE A 15 5.449 -1.010 7.612 1.00 0.00 C ATOM 169 CD1 PHE A 15 6.721 -1.528 7.337 1.00 0.00 C ATOM 170 CD2 PHE A 15 5.322 0.240 8.228 1.00 0.00 C ATOM 171 CE1 PHE A 15 7.865 -0.795 7.678 1.00 0.00 C ATOM 172 CE2 PHE A 15 6.465 0.973 8.568 1.00 0.00 C ATOM 173 CZ PHE A 15 7.736 0.456 8.294 1.00 0.00 C ATOM 0 H PHE A 15 5.791 -2.331 4.853 1.00 0.00 H new ATOM 0 HA PHE A 15 2.897 -1.944 5.508 1.00 0.00 H new ATOM 0 HB2 PHE A 15 3.349 -1.411 7.794 1.00 0.00 H new ATOM 0 HB3 PHE A 15 4.332 -2.841 7.546 1.00 0.00 H new ATOM 0 HD1 PHE A 15 6.820 -2.493 6.862 1.00 0.00 H new ATOM 0 HD2 PHE A 15 4.342 0.639 8.441 1.00 0.00 H new ATOM 0 HE1 PHE A 15 8.846 -1.194 7.466 1.00 0.00 H new ATOM 0 HE2 PHE A 15 6.366 1.938 9.042 1.00 0.00 H new ATOM 0 HZ PHE A 15 8.617 1.022 8.558 1.00 0.00 H new ATOM 183 N CYS A 16 3.181 0.488 5.039 1.00 0.00 N ATOM 184 CA CYS A 16 3.367 1.875 4.504 1.00 0.00 C ATOM 185 C CYS A 16 3.622 2.857 5.662 1.00 0.00 C ATOM 186 O CYS A 16 4.273 2.518 6.632 1.00 0.00 O ATOM 187 CB CYS A 16 2.057 2.200 3.771 1.00 0.00 C ATOM 188 SG CYS A 16 1.606 0.823 2.679 1.00 0.00 S ATOM 0 H CYS A 16 2.219 0.240 5.269 1.00 0.00 H new ATOM 0 HA CYS A 16 4.225 1.956 3.836 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.260 2.380 4.493 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.172 3.115 3.189 1.00 0.00 H new ATOM 193 N CYS A 17 3.129 4.071 5.570 1.00 0.00 N ATOM 194 CA CYS A 17 3.362 5.062 6.668 1.00 0.00 C ATOM 195 C CYS A 17 2.367 4.849 7.813 1.00 0.00 C ATOM 196 O CYS A 17 2.743 4.493 8.914 1.00 0.00 O ATOM 197 CB CYS A 17 3.161 6.436 6.021 1.00 0.00 C ATOM 198 SG CYS A 17 4.222 7.653 6.841 1.00 0.00 S ATOM 0 H CYS A 17 2.577 4.416 4.785 1.00 0.00 H new ATOM 0 HA CYS A 17 4.357 4.960 7.102 1.00 0.00 H new ATOM 0 HB2 CYS A 17 3.400 6.388 4.959 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.116 6.737 6.100 1.00 0.00 H new ATOM 203 N SER A 18 1.102 5.069 7.562 1.00 0.00 N ATOM 204 CA SER A 18 0.073 4.888 8.634 1.00 0.00 C ATOM 205 C SER A 18 -1.333 4.835 8.025 1.00 0.00 C ATOM 206 O SER A 18 -2.114 3.952 8.328 1.00 0.00 O ATOM 207 CB SER A 18 0.225 6.112 9.541 1.00 0.00 C ATOM 208 OG SER A 18 -0.681 6.006 10.632 1.00 0.00 O ATOM 0 H SER A 18 0.735 5.367 6.658 1.00 0.00 H new ATOM 0 HA SER A 18 0.210 3.956 9.182 1.00 0.00 H new ATOM 0 HB2 SER A 18 1.249 6.181 9.909 1.00 0.00 H new ATOM 0 HB3 SER A 18 0.027 7.023 8.977 1.00 0.00 H new ATOM 0 HG SER A 18 -0.584 6.788 11.215 1.00 0.00 H new ATOM 214 N GLY A 19 -1.653 5.767 7.163 1.00 0.00 N ATOM 215 CA GLY A 19 -3.002 5.774 6.521 1.00 0.00 C ATOM 216 C GLY A 19 -2.921 5.121 5.135 1.00 0.00 C ATOM 217 O GLY A 19 -3.736 5.385 4.271 1.00 0.00 O ATOM 0 H GLY A 19 -1.035 6.526 6.876 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.715 5.236 7.146 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -3.366 6.797 6.430 1.00 0.00 H new ATOM 221 N TYR A 20 -1.941 4.271 4.914 1.00 0.00 N ATOM 222 CA TYR A 20 -1.804 3.599 3.585 1.00 0.00 C ATOM 223 C TYR A 20 -1.569 2.094 3.773 1.00 0.00 C ATOM 224 O TYR A 20 -0.911 1.673 4.707 1.00 0.00 O ATOM 225 CB TYR A 20 -0.580 4.248 2.924 1.00 0.00 C ATOM 226 CG TYR A 20 -0.848 5.713 2.664 1.00 0.00 C ATOM 227 CD1 TYR A 20 -1.484 6.111 1.482 1.00 0.00 C ATOM 228 CD2 TYR A 20 -0.461 6.675 3.607 1.00 0.00 C ATOM 229 CE1 TYR A 20 -1.734 7.467 1.242 1.00 0.00 C ATOM 230 CE2 TYR A 20 -0.710 8.031 3.367 1.00 0.00 C ATOM 231 CZ TYR A 20 -1.347 8.427 2.185 1.00 0.00 C ATOM 232 OH TYR A 20 -1.594 9.764 1.947 1.00 0.00 O ATOM 0 H TYR A 20 -1.231 4.016 5.600 1.00 0.00 H new ATOM 0 HA TYR A 20 -2.702 3.712 2.978 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.292 4.138 3.568 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -0.350 3.740 1.987 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -1.782 5.371 0.754 1.00 0.00 H new ATOM 0 HD2 TYR A 20 0.030 6.370 4.519 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -2.225 7.773 0.330 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -0.411 8.772 4.094 1.00 0.00 H new ATOM 0 HH TYR A 20 -1.264 10.297 2.700 1.00 0.00 H new ATOM 242 N ASN A 21 -2.094 1.286 2.887 1.00 0.00 N ATOM 243 CA ASN A 21 -1.900 -0.193 2.998 1.00 0.00 C ATOM 244 C ASN A 21 -1.242 -0.727 1.723 1.00 0.00 C ATOM 245 O ASN A 21 -1.312 -0.110 0.684 1.00 0.00 O ATOM 246 CB ASN A 21 -3.308 -0.772 3.161 1.00 0.00 C ATOM 247 CG ASN A 21 -3.684 -0.793 4.646 1.00 0.00 C ATOM 248 OD1 ASN A 21 -4.343 0.105 5.130 1.00 0.00 O ATOM 249 ND2 ASN A 21 -3.290 -1.789 5.394 1.00 0.00 N ATOM 0 H ASN A 21 -2.651 1.588 2.088 1.00 0.00 H new ATOM 0 HA ASN A 21 -1.254 -0.466 3.833 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -4.026 -0.172 2.602 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -3.347 -1.781 2.751 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -3.536 -1.812 6.384 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -2.737 -2.544 4.988 1.00 0.00 H new ATOM 256 N CYS A 22 -0.603 -1.868 1.787 1.00 0.00 N ATOM 257 CA CYS A 22 0.058 -2.417 0.563 1.00 0.00 C ATOM 258 C CYS A 22 -0.923 -3.279 -0.237 1.00 0.00 C ATOM 259 O CYS A 22 -1.717 -4.015 0.320 1.00 0.00 O ATOM 260 CB CYS A 22 1.221 -3.268 1.073 1.00 0.00 C ATOM 261 SG CYS A 22 1.961 -4.161 -0.315 1.00 0.00 S ATOM 0 H CYS A 22 -0.510 -2.440 2.627 1.00 0.00 H new ATOM 0 HA CYS A 22 0.398 -1.623 -0.102 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.967 -2.635 1.552 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.869 -3.972 1.827 1.00 0.00 H new ATOM 266 N SER A 23 -0.866 -3.190 -1.542 1.00 0.00 N ATOM 267 CA SER A 23 -1.784 -3.998 -2.398 1.00 0.00 C ATOM 268 C SER A 23 -1.009 -5.138 -3.074 1.00 0.00 C ATOM 269 O SER A 23 0.062 -4.923 -3.607 1.00 0.00 O ATOM 270 CB SER A 23 -2.323 -3.017 -3.440 1.00 0.00 C ATOM 271 OG SER A 23 -3.694 -2.755 -3.173 1.00 0.00 O ATOM 0 H SER A 23 -0.219 -2.589 -2.053 1.00 0.00 H new ATOM 0 HA SER A 23 -2.588 -4.459 -1.824 1.00 0.00 H new ATOM 0 HB2 SER A 23 -1.752 -2.089 -3.413 1.00 0.00 H new ATOM 0 HB3 SER A 23 -2.208 -3.433 -4.441 1.00 0.00 H new ATOM 0 HG SER A 23 -4.000 -2.011 -3.733 1.00 0.00 H new ATOM 277 N PRO A 24 -1.579 -6.321 -3.022 1.00 0.00 N ATOM 278 CA PRO A 24 -0.928 -7.511 -3.636 1.00 0.00 C ATOM 279 C PRO A 24 -1.023 -7.468 -5.170 1.00 0.00 C ATOM 280 O PRO A 24 -0.169 -7.988 -5.862 1.00 0.00 O ATOM 281 CB PRO A 24 -1.729 -8.684 -3.075 1.00 0.00 C ATOM 282 CG PRO A 24 -3.069 -8.115 -2.733 1.00 0.00 C ATOM 283 CD PRO A 24 -2.864 -6.661 -2.395 1.00 0.00 C ATOM 0 HA PRO A 24 0.136 -7.572 -3.409 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -1.817 -9.487 -3.807 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -1.244 -9.107 -2.195 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -3.757 -8.221 -3.571 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -3.509 -8.647 -1.890 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -3.673 -6.044 -2.786 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -2.835 -6.503 -1.317 1.00 0.00 H new ATOM 291 N THR A 25 -2.053 -6.857 -5.701 1.00 0.00 N ATOM 292 CA THR A 25 -2.205 -6.783 -7.191 1.00 0.00 C ATOM 293 C THR A 25 -1.461 -5.562 -7.750 1.00 0.00 C ATOM 294 O THR A 25 -0.885 -5.616 -8.820 1.00 0.00 O ATOM 295 CB THR A 25 -3.717 -6.653 -7.427 1.00 0.00 C ATOM 296 OG1 THR A 25 -4.347 -7.890 -7.122 1.00 0.00 O ATOM 297 CG2 THR A 25 -3.990 -6.291 -8.890 1.00 0.00 C ATOM 0 H THR A 25 -2.797 -6.405 -5.168 1.00 0.00 H new ATOM 0 HA THR A 25 -1.786 -7.656 -7.691 1.00 0.00 H new ATOM 0 HB THR A 25 -4.114 -5.867 -6.785 1.00 0.00 H new ATOM 0 HG1 THR A 25 -5.313 -7.811 -7.270 1.00 0.00 H new ATOM 0 HG21 THR A 25 -5.065 -6.201 -9.048 1.00 0.00 H new ATOM 0 HG22 THR A 25 -3.508 -5.342 -9.126 1.00 0.00 H new ATOM 0 HG23 THR A 25 -3.592 -7.072 -9.538 1.00 0.00 H new ATOM 305 N TRP A 26 -1.476 -4.466 -7.037 1.00 0.00 N ATOM 306 CA TRP A 26 -0.779 -3.233 -7.524 1.00 0.00 C ATOM 307 C TRP A 26 0.683 -3.200 -7.045 1.00 0.00 C ATOM 308 O TRP A 26 1.488 -2.443 -7.553 1.00 0.00 O ATOM 309 CB TRP A 26 -1.572 -2.067 -6.928 1.00 0.00 C ATOM 310 CG TRP A 26 -3.020 -2.203 -7.292 1.00 0.00 C ATOM 311 CD1 TRP A 26 -3.980 -2.701 -6.478 1.00 0.00 C ATOM 312 CD2 TRP A 26 -3.684 -1.857 -8.542 1.00 0.00 C ATOM 313 NE1 TRP A 26 -5.189 -2.680 -7.148 1.00 0.00 N ATOM 314 CE2 TRP A 26 -5.059 -2.167 -8.423 1.00 0.00 C ATOM 315 CE3 TRP A 26 -3.232 -1.308 -9.754 1.00 0.00 C ATOM 316 CZ2 TRP A 26 -5.953 -1.941 -9.470 1.00 0.00 C ATOM 317 CZ3 TRP A 26 -4.128 -1.080 -10.810 1.00 0.00 C ATOM 318 CH2 TRP A 26 -5.486 -1.395 -10.668 1.00 0.00 C ATOM 0 H TRP A 26 -1.942 -4.369 -6.135 1.00 0.00 H new ATOM 0 HA TRP A 26 -0.744 -3.190 -8.613 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -1.459 -2.054 -5.844 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -1.181 -1.120 -7.300 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -3.827 -3.057 -5.470 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -6.070 -3.004 -6.749 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -2.188 -1.060 -9.874 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -6.998 -2.186 -9.355 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -3.769 -0.659 -11.738 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -6.171 -1.216 -11.484 1.00 0.00 H new ATOM 329 N LYS A 27 1.026 -4.024 -6.078 1.00 0.00 N ATOM 330 CA LYS A 27 2.432 -4.077 -5.552 1.00 0.00 C ATOM 331 C LYS A 27 2.897 -2.731 -4.963 1.00 0.00 C ATOM 332 O LYS A 27 4.073 -2.545 -4.714 1.00 0.00 O ATOM 333 CB LYS A 27 3.309 -4.479 -6.746 1.00 0.00 C ATOM 334 CG LYS A 27 3.201 -5.990 -6.978 1.00 0.00 C ATOM 335 CD LYS A 27 4.048 -6.731 -5.938 1.00 0.00 C ATOM 336 CE LYS A 27 3.632 -8.206 -5.896 1.00 0.00 C ATOM 337 NZ LYS A 27 2.612 -8.294 -4.811 1.00 0.00 N ATOM 0 H LYS A 27 0.381 -4.671 -5.625 1.00 0.00 H new ATOM 0 HA LYS A 27 2.501 -4.790 -4.730 1.00 0.00 H new ATOM 0 HB2 LYS A 27 2.993 -3.940 -7.639 1.00 0.00 H new ATOM 0 HB3 LYS A 27 4.346 -4.203 -6.557 1.00 0.00 H new ATOM 0 HG2 LYS A 27 2.160 -6.306 -6.906 1.00 0.00 H new ATOM 0 HG3 LYS A 27 3.541 -6.239 -7.983 1.00 0.00 H new ATOM 0 HD2 LYS A 27 5.106 -6.647 -6.189 1.00 0.00 H new ATOM 0 HD3 LYS A 27 3.916 -6.277 -4.956 1.00 0.00 H new ATOM 0 HE2 LYS A 27 3.218 -8.526 -6.852 1.00 0.00 H new ATOM 0 HE3 LYS A 27 4.486 -8.850 -5.687 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 2.694 -9.213 -4.331 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 2.769 -7.530 -4.124 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 1.661 -8.201 -5.221 1.00 0.00 H new ATOM 351 N TRP A 28 2.000 -1.802 -4.710 1.00 0.00 N ATOM 352 CA TRP A 28 2.435 -0.502 -4.109 1.00 0.00 C ATOM 353 C TRP A 28 1.487 -0.089 -2.976 1.00 0.00 C ATOM 354 O TRP A 28 0.362 -0.549 -2.897 1.00 0.00 O ATOM 355 CB TRP A 28 2.449 0.534 -5.253 1.00 0.00 C ATOM 356 CG TRP A 28 1.085 0.796 -5.828 1.00 0.00 C ATOM 357 CD1 TRP A 28 -0.013 1.175 -5.131 1.00 0.00 C ATOM 358 CD2 TRP A 28 0.679 0.750 -7.226 1.00 0.00 C ATOM 359 NE1 TRP A 28 -1.065 1.345 -6.012 1.00 0.00 N ATOM 360 CE2 TRP A 28 -0.689 1.095 -7.313 1.00 0.00 C ATOM 361 CE3 TRP A 28 1.359 0.437 -8.416 1.00 0.00 C ATOM 362 CZ2 TRP A 28 -1.359 1.130 -8.535 1.00 0.00 C ATOM 363 CZ3 TRP A 28 0.689 0.471 -9.649 1.00 0.00 C ATOM 364 CH2 TRP A 28 -0.668 0.818 -9.709 1.00 0.00 C ATOM 0 H TRP A 28 1.000 -1.888 -4.892 1.00 0.00 H new ATOM 0 HA TRP A 28 3.427 -0.581 -3.664 1.00 0.00 H new ATOM 0 HB2 TRP A 28 2.866 1.470 -4.882 1.00 0.00 H new ATOM 0 HB3 TRP A 28 3.109 0.182 -6.046 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -0.059 1.321 -4.062 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -2.006 1.622 -5.732 1.00 0.00 H new ATOM 0 HE3 TRP A 28 2.404 0.168 -8.381 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -2.405 1.396 -8.574 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 1.222 0.228 -10.557 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -1.178 0.844 -10.660 1.00 0.00 H new ATOM 375 N CYS A 29 1.939 0.768 -2.093 1.00 0.00 N ATOM 376 CA CYS A 29 1.070 1.211 -0.958 1.00 0.00 C ATOM 377 C CYS A 29 -0.101 2.048 -1.487 1.00 0.00 C ATOM 378 O CYS A 29 0.081 2.947 -2.280 1.00 0.00 O ATOM 379 CB CYS A 29 1.971 2.062 -0.058 1.00 0.00 C ATOM 380 SG CYS A 29 2.860 0.994 1.103 1.00 0.00 S ATOM 0 H CYS A 29 2.872 1.180 -2.109 1.00 0.00 H new ATOM 0 HA CYS A 29 0.645 0.366 -0.417 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.680 2.625 -0.665 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.372 2.790 0.489 1.00 0.00 H new ATOM 385 N VAL A 30 -1.296 1.754 -1.047 1.00 0.00 N ATOM 386 CA VAL A 30 -2.492 2.525 -1.508 1.00 0.00 C ATOM 387 C VAL A 30 -3.135 3.246 -0.319 1.00 0.00 C ATOM 388 O VAL A 30 -2.676 3.137 0.801 1.00 0.00 O ATOM 389 CB VAL A 30 -3.461 1.484 -2.096 1.00 0.00 C ATOM 390 CG1 VAL A 30 -2.857 0.874 -3.361 1.00 0.00 C ATOM 391 CG2 VAL A 30 -3.727 0.371 -1.074 1.00 0.00 C ATOM 0 H VAL A 30 -1.498 1.007 -0.383 1.00 0.00 H new ATOM 0 HA VAL A 30 -2.229 3.283 -2.246 1.00 0.00 H new ATOM 0 HB VAL A 30 -4.401 1.979 -2.340 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -3.546 0.137 -3.774 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -2.682 1.660 -4.096 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -1.912 0.389 -3.116 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -4.414 -0.359 -1.502 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -2.788 -0.120 -0.818 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -4.168 0.801 -0.175 1.00 0.00 H new ATOM 401 N TYR A 31 -4.197 3.976 -0.548 1.00 0.00 N ATOM 402 CA TYR A 31 -4.866 4.695 0.578 1.00 0.00 C ATOM 403 C TYR A 31 -5.683 3.706 1.420 1.00 0.00 C ATOM 404 O TYR A 31 -6.290 2.788 0.898 1.00 0.00 O ATOM 405 CB TYR A 31 -5.785 5.726 -0.086 1.00 0.00 C ATOM 406 CG TYR A 31 -6.386 6.625 0.972 1.00 0.00 C ATOM 407 CD1 TYR A 31 -5.563 7.472 1.723 1.00 0.00 C ATOM 408 CD2 TYR A 31 -7.768 6.608 1.201 1.00 0.00 C ATOM 409 CE1 TYR A 31 -6.119 8.302 2.703 1.00 0.00 C ATOM 410 CE2 TYR A 31 -8.325 7.438 2.181 1.00 0.00 C ATOM 411 CZ TYR A 31 -7.501 8.285 2.932 1.00 0.00 C ATOM 412 OH TYR A 31 -8.050 9.103 3.900 1.00 0.00 O ATOM 0 H TYR A 31 -4.629 4.105 -1.463 1.00 0.00 H new ATOM 0 HA TYR A 31 -4.148 5.170 1.247 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -5.222 6.320 -0.806 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -6.576 5.220 -0.640 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -4.498 7.485 1.546 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -8.404 5.955 0.622 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -5.483 8.955 3.282 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -9.390 7.425 2.358 1.00 0.00 H new ATOM 0 HH TYR A 31 -9.020 8.969 3.930 1.00 0.00 H new ATOM 422 N ALA A 32 -5.703 3.890 2.715 1.00 0.00 N ATOM 423 CA ALA A 32 -6.478 2.964 3.594 1.00 0.00 C ATOM 424 C ALA A 32 -7.915 3.479 3.753 1.00 0.00 C ATOM 425 O ALA A 32 -8.215 4.252 4.644 1.00 0.00 O ATOM 426 CB ALA A 32 -5.740 2.977 4.936 1.00 0.00 C ATOM 0 H ALA A 32 -5.216 4.642 3.202 1.00 0.00 H new ATOM 0 HA ALA A 32 -6.545 1.956 3.185 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -6.250 2.318 5.638 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -4.717 2.631 4.792 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -5.727 3.992 5.334 1.00 0.00 H new