USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 210 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 1 CYS H1 : A 1 CYS N : A 33 ASP C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 33 ASP C :(NH2R) USER MOD Single : A 1 CYS N :NH3+ 152:sc= 0.0479 (180deg=-0.0795) USER MOD Single : A 4 SER OG : rot 180:sc= -0.0159 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 57:sc= 1.16 USER MOD Single : A 13 LYS NZ :NH3+ 167:sc= 0.719 (180deg=0.43) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0.964 (180deg=0.964) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -0.175 K(o=-0.17,f=-2!) USER MOD Single : A 30 THR OG1 : rot 83:sc= 0.174 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 0.852 1.248 -6.105 1.00 0.00 N ATOM 2 CA CYS A 1 0.837 -0.203 -6.152 1.00 0.00 C ATOM 3 C CYS A 1 -0.574 -0.678 -6.450 1.00 0.00 C ATOM 4 O CYS A 1 -1.535 -0.128 -5.914 1.00 0.00 O ATOM 5 CB CYS A 1 1.276 -0.812 -4.812 1.00 0.00 C ATOM 6 SG CYS A 1 2.914 -0.296 -4.217 1.00 0.00 S ATOM 0 H3 CYS A 1 1.614 1.567 -5.473 1.00 0.00 H new ATOM 0 HA CYS A 1 1.532 -0.521 -6.929 1.00 0.00 H new ATOM 0 HB2 CYS A 1 0.536 -0.553 -4.055 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.269 -1.898 -4.907 1.00 0.00 H new ATOM 11 N GLY A 2 -0.699 -1.719 -7.267 1.00 0.00 N ATOM 12 CA GLY A 2 -2.010 -2.272 -7.575 1.00 0.00 C ATOM 13 C GLY A 2 -2.533 -3.081 -6.404 1.00 0.00 C ATOM 14 O GLY A 2 -2.895 -4.246 -6.542 1.00 0.00 O ATOM 0 H GLY A 2 0.082 -2.191 -7.722 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -2.706 -1.466 -7.807 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -1.946 -2.903 -8.461 1.00 0.00 H new ATOM 18 N GLU A 3 -2.522 -2.446 -5.245 1.00 0.00 N ATOM 19 CA GLU A 3 -2.937 -3.050 -4.001 1.00 0.00 C ATOM 20 C GLU A 3 -4.182 -2.395 -3.441 1.00 0.00 C ATOM 21 O GLU A 3 -4.517 -1.260 -3.775 1.00 0.00 O ATOM 22 CB GLU A 3 -1.824 -2.899 -2.979 1.00 0.00 C ATOM 23 CG GLU A 3 -0.762 -3.965 -3.049 1.00 0.00 C ATOM 24 CD GLU A 3 -1.267 -5.283 -2.529 1.00 0.00 C ATOM 25 OE1 GLU A 3 -2.068 -5.269 -1.571 1.00 0.00 O ATOM 26 OE2 GLU A 3 -0.825 -6.328 -3.032 1.00 0.00 O ATOM 0 H GLU A 3 -2.218 -1.478 -5.145 1.00 0.00 H new ATOM 0 HA GLU A 3 -3.156 -4.099 -4.201 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -1.353 -1.925 -3.115 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -2.262 -2.905 -1.981 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -0.431 -4.083 -4.081 1.00 0.00 H new ATOM 0 HG3 GLU A 3 0.107 -3.653 -2.469 1.00 0.00 H new ATOM 33 N SER A 4 -4.831 -3.116 -2.556 1.00 0.00 N ATOM 34 CA SER A 4 -6.020 -2.640 -1.882 1.00 0.00 C ATOM 35 C SER A 4 -6.116 -3.310 -0.517 1.00 0.00 C ATOM 36 O SER A 4 -6.191 -4.535 -0.421 1.00 0.00 O ATOM 37 CB SER A 4 -7.265 -2.932 -2.722 1.00 0.00 C ATOM 38 OG SER A 4 -7.194 -2.289 -3.984 1.00 0.00 O ATOM 0 H SER A 4 -4.548 -4.056 -2.281 1.00 0.00 H new ATOM 0 HA SER A 4 -5.958 -1.560 -1.748 1.00 0.00 H new ATOM 0 HB2 SER A 4 -7.367 -4.008 -2.864 1.00 0.00 H new ATOM 0 HB3 SER A 4 -8.154 -2.595 -2.189 1.00 0.00 H new ATOM 0 HG SER A 4 -8.001 -2.493 -4.501 1.00 0.00 H new ATOM 44 N CYS A 5 -6.085 -2.507 0.537 1.00 0.00 N ATOM 45 CA CYS A 5 -6.143 -3.020 1.903 1.00 0.00 C ATOM 46 C CYS A 5 -7.542 -3.508 2.269 1.00 0.00 C ATOM 47 O CYS A 5 -8.220 -2.921 3.119 1.00 0.00 O ATOM 48 CB CYS A 5 -5.663 -1.947 2.884 1.00 0.00 C ATOM 49 SG CYS A 5 -6.616 -0.391 2.836 1.00 0.00 S ATOM 0 H CYS A 5 -6.020 -1.491 0.474 1.00 0.00 H new ATOM 0 HA CYS A 5 -5.480 -3.882 1.968 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.706 -2.353 3.895 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.617 -1.724 2.674 1.00 0.00 H new ATOM 54 N PHE A 6 -7.964 -4.593 1.630 1.00 0.00 N ATOM 55 CA PHE A 6 -9.272 -5.183 1.891 1.00 0.00 C ATOM 56 C PHE A 6 -9.388 -5.565 3.358 1.00 0.00 C ATOM 57 O PHE A 6 -10.421 -5.350 3.987 1.00 0.00 O ATOM 58 CB PHE A 6 -9.496 -6.420 1.016 1.00 0.00 C ATOM 59 CG PHE A 6 -10.058 -6.120 -0.347 1.00 0.00 C ATOM 60 CD1 PHE A 6 -9.579 -5.060 -1.099 1.00 0.00 C ATOM 61 CD2 PHE A 6 -11.070 -6.906 -0.876 1.00 0.00 C ATOM 62 CE1 PHE A 6 -10.099 -4.789 -2.351 1.00 0.00 C ATOM 63 CE2 PHE A 6 -11.593 -6.639 -2.126 1.00 0.00 C ATOM 64 CZ PHE A 6 -11.107 -5.579 -2.864 1.00 0.00 C ATOM 0 H PHE A 6 -7.416 -5.084 0.924 1.00 0.00 H new ATOM 0 HA PHE A 6 -10.035 -4.443 1.648 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -8.547 -6.944 0.898 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -10.173 -7.099 1.534 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -8.790 -4.438 -0.703 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -11.454 -7.737 -0.304 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -9.716 -3.959 -2.927 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -12.382 -7.259 -2.526 1.00 0.00 H new ATOM 0 HZ PHE A 6 -11.515 -5.368 -3.841 1.00 0.00 H new ATOM 74 N LEU A 7 -8.309 -6.112 3.901 1.00 0.00 N ATOM 75 CA LEU A 7 -8.283 -6.512 5.301 1.00 0.00 C ATOM 76 C LEU A 7 -7.383 -5.587 6.113 1.00 0.00 C ATOM 77 O LEU A 7 -6.668 -6.020 7.015 1.00 0.00 O ATOM 78 CB LEU A 7 -7.850 -7.982 5.431 1.00 0.00 C ATOM 79 CG LEU A 7 -6.715 -8.439 4.503 1.00 0.00 C ATOM 80 CD1 LEU A 7 -5.354 -8.064 5.067 1.00 0.00 C ATOM 81 CD2 LEU A 7 -6.798 -9.939 4.268 1.00 0.00 C ATOM 0 H LEU A 7 -7.442 -6.289 3.394 1.00 0.00 H new ATOM 0 HA LEU A 7 -9.291 -6.424 5.707 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -7.542 -8.159 6.462 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -8.719 -8.613 5.246 1.00 0.00 H new ATOM 0 HG LEU A 7 -6.833 -7.925 3.549 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -4.572 -8.402 4.386 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -5.293 -6.982 5.181 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -5.219 -8.539 6.039 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -5.988 -10.249 3.608 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -6.711 -10.462 5.220 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -7.755 -10.183 3.806 1.00 0.00 H new ATOM 93 N GLY A 8 -7.430 -4.301 5.782 1.00 0.00 N ATOM 94 CA GLY A 8 -6.627 -3.314 6.482 1.00 0.00 C ATOM 95 C GLY A 8 -5.180 -3.296 6.021 1.00 0.00 C ATOM 96 O GLY A 8 -4.602 -2.234 5.806 1.00 0.00 O ATOM 0 H GLY A 8 -8.014 -3.922 5.036 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.063 -2.326 6.333 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.660 -3.519 7.552 1.00 0.00 H new ATOM 100 N THR A 9 -4.601 -4.472 5.869 1.00 0.00 N ATOM 101 CA THR A 9 -3.223 -4.599 5.434 1.00 0.00 C ATOM 102 C THR A 9 -3.150 -4.957 3.951 1.00 0.00 C ATOM 103 O THR A 9 -3.993 -5.697 3.441 1.00 0.00 O ATOM 104 CB THR A 9 -2.492 -5.672 6.267 1.00 0.00 C ATOM 105 OG1 THR A 9 -2.774 -5.471 7.658 1.00 0.00 O ATOM 106 CG2 THR A 9 -0.987 -5.614 6.044 1.00 0.00 C ATOM 0 H THR A 9 -5.069 -5.361 6.042 1.00 0.00 H new ATOM 0 HA THR A 9 -2.734 -3.637 5.584 1.00 0.00 H new ATOM 0 HB THR A 9 -2.848 -6.652 5.949 1.00 0.00 H new ATOM 0 HG1 THR A 9 -2.311 -6.153 8.188 1.00 0.00 H new ATOM 0 HG21 THR A 9 -0.500 -6.382 6.645 1.00 0.00 H new ATOM 0 HG22 THR A 9 -0.769 -5.785 4.990 1.00 0.00 H new ATOM 0 HG23 THR A 9 -0.613 -4.633 6.338 1.00 0.00 H new ATOM 114 N CYS A 10 -2.144 -4.430 3.269 1.00 0.00 N ATOM 115 CA CYS A 10 -1.950 -4.705 1.852 1.00 0.00 C ATOM 116 C CYS A 10 -1.165 -6.006 1.698 1.00 0.00 C ATOM 117 O CYS A 10 -0.562 -6.483 2.661 1.00 0.00 O ATOM 118 CB CYS A 10 -1.212 -3.542 1.182 1.00 0.00 C ATOM 119 SG CYS A 10 -1.836 -1.897 1.675 1.00 0.00 S ATOM 0 H CYS A 10 -1.446 -3.807 3.676 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.919 -4.813 1.364 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -0.152 -3.607 1.426 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.297 -3.644 0.100 1.00 0.00 H new ATOM 124 N TYR A 11 -1.179 -6.585 0.508 1.00 0.00 N ATOM 125 CA TYR A 11 -0.474 -7.836 0.266 1.00 0.00 C ATOM 126 C TYR A 11 0.971 -7.568 -0.141 1.00 0.00 C ATOM 127 O TYR A 11 1.892 -8.233 0.338 1.00 0.00 O ATOM 128 CB TYR A 11 -1.180 -8.662 -0.819 1.00 0.00 C ATOM 129 CG TYR A 11 -2.591 -9.091 -0.461 1.00 0.00 C ATOM 130 CD1 TYR A 11 -3.595 -8.155 -0.229 1.00 0.00 C ATOM 131 CD2 TYR A 11 -2.918 -10.438 -0.352 1.00 0.00 C ATOM 132 CE1 TYR A 11 -4.878 -8.550 0.100 1.00 0.00 C ATOM 133 CE2 TYR A 11 -4.200 -10.839 -0.025 1.00 0.00 C ATOM 134 CZ TYR A 11 -5.175 -9.891 0.200 1.00 0.00 C ATOM 135 OH TYR A 11 -6.453 -10.287 0.527 1.00 0.00 O ATOM 0 H TYR A 11 -1.669 -6.211 -0.304 1.00 0.00 H new ATOM 0 HA TYR A 11 -0.478 -8.407 1.194 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -1.213 -8.078 -1.739 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -0.585 -9.551 -1.027 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -3.367 -7.102 -0.307 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -2.157 -11.184 -0.526 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -5.644 -7.810 0.278 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -4.436 -11.890 0.054 1.00 0.00 H new ATOM 0 HH TYR A 11 -6.495 -11.266 0.555 1.00 0.00 H new ATOM 145 N THR A 12 1.173 -6.589 -1.014 1.00 0.00 N ATOM 146 CA THR A 12 2.510 -6.243 -1.462 1.00 0.00 C ATOM 147 C THR A 12 3.269 -5.528 -0.343 1.00 0.00 C ATOM 148 O THR A 12 3.057 -4.339 -0.086 1.00 0.00 O ATOM 149 CB THR A 12 2.477 -5.365 -2.733 1.00 0.00 C ATOM 150 OG1 THR A 12 1.724 -6.024 -3.760 1.00 0.00 O ATOM 151 CG2 THR A 12 3.886 -5.093 -3.244 1.00 0.00 C ATOM 0 H THR A 12 0.429 -6.024 -1.423 1.00 0.00 H new ATOM 0 HA THR A 12 3.028 -7.168 -1.715 1.00 0.00 H new ATOM 0 HB THR A 12 2.006 -4.416 -2.477 1.00 0.00 H new ATOM 0 HG1 THR A 12 0.824 -6.226 -3.428 1.00 0.00 H new ATOM 0 HG21 THR A 12 3.835 -4.473 -4.139 1.00 0.00 H new ATOM 0 HG22 THR A 12 4.458 -4.574 -2.475 1.00 0.00 H new ATOM 0 HG23 THR A 12 4.375 -6.037 -3.484 1.00 0.00 H new ATOM 159 N LYS A 13 4.134 -6.279 0.335 1.00 0.00 N ATOM 160 CA LYS A 13 4.917 -5.752 1.446 1.00 0.00 C ATOM 161 C LYS A 13 5.815 -4.610 0.995 1.00 0.00 C ATOM 162 O LYS A 13 6.830 -4.820 0.321 1.00 0.00 O ATOM 163 CB LYS A 13 5.764 -6.862 2.069 1.00 0.00 C ATOM 164 CG LYS A 13 6.697 -6.376 3.168 1.00 0.00 C ATOM 165 CD LYS A 13 7.853 -7.340 3.386 1.00 0.00 C ATOM 166 CE LYS A 13 8.665 -7.537 2.112 1.00 0.00 C ATOM 167 NZ LYS A 13 9.131 -6.241 1.538 1.00 0.00 N ATOM 0 H LYS A 13 4.310 -7.263 0.130 1.00 0.00 H new ATOM 0 HA LYS A 13 4.222 -5.366 2.192 1.00 0.00 H new ATOM 0 HB2 LYS A 13 5.102 -7.626 2.478 1.00 0.00 H new ATOM 0 HB3 LYS A 13 6.355 -7.338 1.287 1.00 0.00 H new ATOM 0 HG2 LYS A 13 7.087 -5.392 2.907 1.00 0.00 H new ATOM 0 HG3 LYS A 13 6.138 -6.261 4.097 1.00 0.00 H new ATOM 0 HD2 LYS A 13 8.501 -6.960 4.176 1.00 0.00 H new ATOM 0 HD3 LYS A 13 7.467 -8.301 3.725 1.00 0.00 H new ATOM 0 HE2 LYS A 13 9.527 -8.169 2.326 1.00 0.00 H new ATOM 0 HE3 LYS A 13 8.059 -8.063 1.374 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 9.852 -6.423 0.811 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 8.326 -5.742 1.109 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 9.540 -5.654 2.293 1.00 0.00 H new ATOM 181 N GLY A 14 5.422 -3.413 1.378 1.00 0.00 N ATOM 182 CA GLY A 14 6.154 -2.223 1.021 1.00 0.00 C ATOM 183 C GLY A 14 5.193 -1.140 0.615 1.00 0.00 C ATOM 184 O GLY A 14 5.509 0.048 0.658 1.00 0.00 O ATOM 0 H GLY A 14 4.590 -3.241 1.943 1.00 0.00 H new ATOM 0 HA2 GLY A 14 6.758 -1.889 1.865 1.00 0.00 H new ATOM 0 HA3 GLY A 14 6.841 -2.439 0.203 1.00 0.00 H new ATOM 188 N CYS A 15 4.003 -1.578 0.225 1.00 0.00 N ATOM 189 CA CYS A 15 2.946 -0.677 -0.196 1.00 0.00 C ATOM 190 C CYS A 15 1.980 -0.426 0.963 1.00 0.00 C ATOM 191 O CYS A 15 1.407 -1.363 1.516 1.00 0.00 O ATOM 192 CB CYS A 15 2.220 -1.279 -1.407 1.00 0.00 C ATOM 193 SG CYS A 15 3.339 -1.684 -2.794 1.00 0.00 S ATOM 0 H CYS A 15 3.747 -2.565 0.193 1.00 0.00 H new ATOM 0 HA CYS A 15 3.371 0.283 -0.489 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.697 -2.183 -1.096 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.463 -0.576 -1.754 1.00 0.00 H new ATOM 198 N SER A 16 1.817 0.839 1.337 1.00 0.00 N ATOM 199 CA SER A 16 0.939 1.213 2.439 1.00 0.00 C ATOM 200 C SER A 16 -0.362 1.804 1.913 1.00 0.00 C ATOM 201 O SER A 16 -0.343 2.675 1.045 1.00 0.00 O ATOM 202 CB SER A 16 1.649 2.217 3.347 1.00 0.00 C ATOM 203 OG SER A 16 2.906 1.714 3.771 1.00 0.00 O ATOM 0 H SER A 16 2.285 1.627 0.889 1.00 0.00 H new ATOM 0 HA SER A 16 0.698 0.319 3.014 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.790 3.158 2.815 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.027 2.432 4.216 1.00 0.00 H new ATOM 0 HG SER A 16 3.344 2.373 4.349 1.00 0.00 H new ATOM 209 N CYS A 17 -1.483 1.314 2.428 1.00 0.00 N ATOM 210 CA CYS A 17 -2.799 1.780 1.999 1.00 0.00 C ATOM 211 C CYS A 17 -2.979 3.266 2.290 1.00 0.00 C ATOM 212 O CYS A 17 -2.633 3.743 3.372 1.00 0.00 O ATOM 213 CB CYS A 17 -3.900 0.972 2.692 1.00 0.00 C ATOM 214 SG CYS A 17 -5.453 0.860 1.740 1.00 0.00 S ATOM 0 H CYS A 17 -1.508 0.591 3.147 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.873 1.633 0.921 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.531 -0.035 2.884 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.112 1.424 3.661 1.00 0.00 H new ATOM 219 N GLY A 18 -3.509 3.988 1.316 1.00 0.00 N ATOM 220 CA GLY A 18 -3.722 5.407 1.469 1.00 0.00 C ATOM 221 C GLY A 18 -4.878 5.907 0.618 1.00 0.00 C ATOM 222 O GLY A 18 -5.868 5.191 0.451 1.00 0.00 O ATOM 0 H GLY A 18 -3.797 3.610 0.414 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -3.920 5.632 2.517 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -2.813 5.941 1.194 1.00 0.00 H new ATOM 226 N GLU A 19 -4.746 7.135 0.096 1.00 0.00 N ATOM 227 CA GLU A 19 -5.772 7.784 -0.732 1.00 0.00 C ATOM 228 C GLU A 19 -6.474 6.812 -1.684 1.00 0.00 C ATOM 229 O GLU A 19 -5.832 5.996 -2.345 1.00 0.00 O ATOM 230 CB GLU A 19 -5.139 8.932 -1.518 1.00 0.00 C ATOM 231 CG GLU A 19 -6.140 9.772 -2.292 1.00 0.00 C ATOM 232 CD GLU A 19 -5.503 10.988 -2.930 1.00 0.00 C ATOM 233 OE1 GLU A 19 -4.582 10.812 -3.752 1.00 0.00 O ATOM 234 OE2 GLU A 19 -5.925 12.116 -2.602 1.00 0.00 O ATOM 0 H GLU A 19 -3.916 7.711 0.238 1.00 0.00 H new ATOM 0 HA GLU A 19 -6.540 8.166 -0.059 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -4.596 9.577 -0.827 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -4.407 8.523 -2.214 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -6.602 9.159 -3.066 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -6.937 10.093 -1.621 1.00 0.00 H new ATOM 241 N TRP A 20 -7.809 6.912 -1.721 1.00 0.00 N ATOM 242 CA TRP A 20 -8.657 6.060 -2.560 1.00 0.00 C ATOM 243 C TRP A 20 -8.505 4.590 -2.183 1.00 0.00 C ATOM 244 O TRP A 20 -8.758 3.702 -2.995 1.00 0.00 O ATOM 245 CB TRP A 20 -8.342 6.265 -4.049 1.00 0.00 C ATOM 246 CG TRP A 20 -9.246 7.250 -4.736 1.00 0.00 C ATOM 247 CD1 TRP A 20 -9.805 7.105 -5.972 1.00 0.00 C ATOM 248 CD2 TRP A 20 -9.698 8.521 -4.239 1.00 0.00 C ATOM 249 NE1 TRP A 20 -10.574 8.201 -6.278 1.00 0.00 N ATOM 250 CE2 TRP A 20 -10.524 9.084 -5.232 1.00 0.00 C ATOM 251 CE3 TRP A 20 -9.488 9.238 -3.057 1.00 0.00 C ATOM 252 CZ2 TRP A 20 -11.137 10.325 -5.077 1.00 0.00 C ATOM 253 CZ3 TRP A 20 -10.096 10.470 -2.906 1.00 0.00 C ATOM 254 CH2 TRP A 20 -10.913 11.002 -3.911 1.00 0.00 C ATOM 0 H TRP A 20 -8.332 7.590 -1.167 1.00 0.00 H new ATOM 0 HA TRP A 20 -9.692 6.352 -2.384 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -7.311 6.604 -4.148 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -8.413 5.305 -4.560 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -9.663 6.251 -6.617 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -11.097 8.336 -7.143 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -8.861 8.836 -2.275 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -11.767 10.738 -5.851 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -9.938 11.032 -1.997 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -11.375 11.967 -3.762 1.00 0.00 H new ATOM 265 N LYS A 21 -8.084 4.358 -0.939 1.00 0.00 N ATOM 266 CA LYS A 21 -7.871 3.013 -0.410 1.00 0.00 C ATOM 267 C LYS A 21 -6.844 2.274 -1.266 1.00 0.00 C ATOM 268 O LYS A 21 -6.940 1.063 -1.485 1.00 0.00 O ATOM 269 CB LYS A 21 -9.199 2.245 -0.342 1.00 0.00 C ATOM 270 CG LYS A 21 -9.132 0.971 0.484 1.00 0.00 C ATOM 271 CD LYS A 21 -10.492 0.302 0.594 1.00 0.00 C ATOM 272 CE LYS A 21 -10.412 -0.985 1.394 1.00 0.00 C ATOM 273 NZ LYS A 21 -9.834 -0.764 2.749 1.00 0.00 N ATOM 0 H LYS A 21 -7.881 5.100 -0.269 1.00 0.00 H new ATOM 0 HA LYS A 21 -7.480 3.086 0.605 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -9.964 2.898 0.077 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -9.514 1.994 -1.355 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -8.422 0.280 0.030 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -8.758 1.203 1.481 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -11.198 0.984 1.069 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -10.876 0.089 -0.404 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -11.409 -1.414 1.491 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -9.803 -1.710 0.854 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -9.797 -1.668 3.262 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -8.873 -0.378 2.658 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -10.428 -0.092 3.274 1.00 0.00 H new ATOM 287 N LEU A 22 -5.860 3.019 -1.754 1.00 0.00 N ATOM 288 CA LEU A 22 -4.820 2.444 -2.598 1.00 0.00 C ATOM 289 C LEU A 22 -3.492 2.404 -1.863 1.00 0.00 C ATOM 290 O LEU A 22 -3.081 3.388 -1.254 1.00 0.00 O ATOM 291 CB LEU A 22 -4.671 3.245 -3.894 1.00 0.00 C ATOM 292 CG LEU A 22 -5.901 3.244 -4.805 1.00 0.00 C ATOM 293 CD1 LEU A 22 -5.660 4.122 -6.024 1.00 0.00 C ATOM 294 CD2 LEU A 22 -6.250 1.825 -5.234 1.00 0.00 C ATOM 0 H LEU A 22 -5.760 4.019 -1.581 1.00 0.00 H new ATOM 0 HA LEU A 22 -5.116 1.424 -2.846 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -4.428 4.277 -3.639 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -3.824 2.847 -4.453 1.00 0.00 H new ATOM 0 HG LEU A 22 -6.743 3.651 -4.245 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -6.544 4.110 -6.661 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -5.458 5.144 -5.702 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -4.805 3.742 -6.583 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -7.127 1.846 -5.881 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -5.409 1.392 -5.776 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -6.464 1.221 -4.352 1.00 0.00 H new ATOM 306 N CYS A 23 -2.827 1.265 -1.917 1.00 0.00 N ATOM 307 CA CYS A 23 -1.545 1.112 -1.250 1.00 0.00 C ATOM 308 C CYS A 23 -0.412 1.630 -2.130 1.00 0.00 C ATOM 309 O CYS A 23 -0.340 1.312 -3.315 1.00 0.00 O ATOM 310 CB CYS A 23 -1.299 -0.351 -0.887 1.00 0.00 C ATOM 311 SG CYS A 23 -2.685 -1.153 -0.012 1.00 0.00 S ATOM 0 H CYS A 23 -3.150 0.435 -2.413 1.00 0.00 H new ATOM 0 HA CYS A 23 -1.570 1.701 -0.333 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -1.090 -0.909 -1.800 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.407 -0.413 -0.264 1.00 0.00 H new ATOM 316 N TYR A 24 0.474 2.419 -1.543 1.00 0.00 N ATOM 317 CA TYR A 24 1.603 2.967 -2.270 1.00 0.00 C ATOM 318 C TYR A 24 2.910 2.523 -1.629 1.00 0.00 C ATOM 319 O TYR A 24 3.064 2.559 -0.407 1.00 0.00 O ATOM 320 CB TYR A 24 1.508 4.499 -2.358 1.00 0.00 C ATOM 321 CG TYR A 24 1.098 5.193 -1.071 1.00 0.00 C ATOM 322 CD1 TYR A 24 1.956 5.262 0.022 1.00 0.00 C ATOM 323 CD2 TYR A 24 -0.155 5.781 -0.955 1.00 0.00 C ATOM 324 CE1 TYR A 24 1.577 5.896 1.189 1.00 0.00 C ATOM 325 CE2 TYR A 24 -0.541 6.418 0.210 1.00 0.00 C ATOM 326 CZ TYR A 24 0.329 6.472 1.279 1.00 0.00 C ATOM 327 OH TYR A 24 -0.054 7.106 2.440 1.00 0.00 O ATOM 0 H TYR A 24 0.431 2.694 -0.562 1.00 0.00 H new ATOM 0 HA TYR A 24 1.581 2.582 -3.289 1.00 0.00 H new ATOM 0 HB2 TYR A 24 2.476 4.890 -2.671 1.00 0.00 H new ATOM 0 HB3 TYR A 24 0.792 4.759 -3.137 1.00 0.00 H new ATOM 0 HD1 TYR A 24 2.936 4.812 -0.043 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -0.840 5.740 -1.789 1.00 0.00 H new ATOM 0 HE1 TYR A 24 2.256 5.940 2.027 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -1.519 6.871 0.283 1.00 0.00 H new ATOM 0 HH TYR A 24 -0.963 7.458 2.336 1.00 0.00 H new ATOM 337 N GLY A 25 3.832 2.081 -2.460 1.00 0.00 N ATOM 338 CA GLY A 25 5.111 1.612 -1.982 1.00 0.00 C ATOM 339 C GLY A 25 6.018 2.741 -1.564 1.00 0.00 C ATOM 340 O GLY A 25 6.074 3.774 -2.225 1.00 0.00 O ATOM 0 H GLY A 25 3.716 2.038 -3.472 1.00 0.00 H new ATOM 0 HA2 GLY A 25 4.956 0.942 -1.136 1.00 0.00 H new ATOM 0 HA3 GLY A 25 5.597 1.030 -2.765 1.00 0.00 H new ATOM 344 N THR A 26 6.723 2.544 -0.465 1.00 0.00 N ATOM 345 CA THR A 26 7.640 3.546 0.052 1.00 0.00 C ATOM 346 C THR A 26 9.036 2.943 0.199 1.00 0.00 C ATOM 347 O THR A 26 9.507 2.679 1.305 1.00 0.00 O ATOM 348 CB THR A 26 7.151 4.092 1.407 1.00 0.00 C ATOM 349 OG1 THR A 26 5.739 4.338 1.340 1.00 0.00 O ATOM 350 CG2 THR A 26 7.874 5.382 1.766 1.00 0.00 C ATOM 0 H THR A 26 6.678 1.691 0.092 1.00 0.00 H new ATOM 0 HA THR A 26 7.679 4.376 -0.653 1.00 0.00 H new ATOM 0 HB THR A 26 7.365 3.351 2.177 1.00 0.00 H new ATOM 0 HG1 THR A 26 5.426 4.684 2.202 1.00 0.00 H new ATOM 0 HG21 THR A 26 7.511 5.747 2.727 1.00 0.00 H new ATOM 0 HG22 THR A 26 8.945 5.193 1.831 1.00 0.00 H new ATOM 0 HG23 THR A 26 7.684 6.131 0.998 1.00 0.00 H new ATOM 358 N ASN A 27 9.692 2.711 -0.931 1.00 0.00 N ATOM 359 CA ASN A 27 11.025 2.126 -0.928 1.00 0.00 C ATOM 360 C ASN A 27 12.075 3.223 -0.839 1.00 0.00 C ATOM 361 O ASN A 27 12.184 4.057 -1.736 1.00 0.00 O ATOM 362 CB ASN A 27 11.246 1.287 -2.192 1.00 0.00 C ATOM 363 CG ASN A 27 12.507 0.440 -2.129 1.00 0.00 C ATOM 364 OD1 ASN A 27 13.606 0.948 -1.925 1.00 0.00 O ATOM 365 ND2 ASN A 27 12.355 -0.862 -2.312 1.00 0.00 N ATOM 0 H ASN A 27 9.323 2.919 -1.859 1.00 0.00 H new ATOM 0 HA ASN A 27 11.117 1.474 -0.059 1.00 0.00 H new ATOM 0 HB2 ASN A 27 10.385 0.636 -2.345 1.00 0.00 H new ATOM 0 HB3 ASN A 27 11.302 1.949 -3.056 1.00 0.00 H new ATOM 0 HD21 ASN A 27 13.167 -1.479 -2.286 1.00 0.00 H new ATOM 0 HD22 ASN A 27 11.426 -1.248 -2.479 1.00 0.00 H new ATOM 372 N GLY A 28 12.834 3.218 0.250 1.00 0.00 N ATOM 373 CA GLY A 28 13.867 4.218 0.449 1.00 0.00 C ATOM 374 C GLY A 28 13.312 5.629 0.430 1.00 0.00 C ATOM 375 O GLY A 28 13.968 6.556 -0.037 1.00 0.00 O ATOM 0 H GLY A 28 12.752 2.535 1.003 1.00 0.00 H new ATOM 0 HA2 GLY A 28 14.365 4.038 1.402 1.00 0.00 H new ATOM 0 HA3 GLY A 28 14.623 4.117 -0.330 1.00 0.00 H new ATOM 379 N GLY A 29 12.094 5.786 0.936 1.00 0.00 N ATOM 380 CA GLY A 29 11.462 7.091 0.965 1.00 0.00 C ATOM 381 C GLY A 29 10.783 7.443 -0.349 1.00 0.00 C ATOM 382 O GLY A 29 10.150 8.490 -0.461 1.00 0.00 O ATOM 0 H GLY A 29 11.532 5.030 1.328 1.00 0.00 H new ATOM 0 HA2 GLY A 29 10.725 7.116 1.768 1.00 0.00 H new ATOM 0 HA3 GLY A 29 12.211 7.848 1.196 1.00 0.00 H new ATOM 386 N THR A 30 10.908 6.569 -1.339 1.00 0.00 N ATOM 387 CA THR A 30 10.295 6.799 -2.636 1.00 0.00 C ATOM 388 C THR A 30 8.874 6.255 -2.651 1.00 0.00 C ATOM 389 O THR A 30 8.653 5.078 -2.373 1.00 0.00 O ATOM 390 CB THR A 30 11.098 6.121 -3.760 1.00 0.00 C ATOM 391 OG1 THR A 30 12.498 6.374 -3.582 1.00 0.00 O ATOM 392 CG2 THR A 30 10.659 6.627 -5.127 1.00 0.00 C ATOM 0 H THR A 30 11.429 5.695 -1.267 1.00 0.00 H new ATOM 0 HA THR A 30 10.284 7.875 -2.808 1.00 0.00 H new ATOM 0 HB THR A 30 10.910 5.048 -3.711 1.00 0.00 H new ATOM 0 HG1 THR A 30 12.868 5.732 -2.941 1.00 0.00 H new ATOM 0 HG21 THR A 30 11.243 6.132 -5.903 1.00 0.00 H new ATOM 0 HG22 THR A 30 9.601 6.409 -5.273 1.00 0.00 H new ATOM 0 HG23 THR A 30 10.819 7.704 -5.185 1.00 0.00 H new ATOM 400 N ILE A 31 7.922 7.112 -2.976 1.00 0.00 N ATOM 401 CA ILE A 31 6.525 6.712 -3.029 1.00 0.00 C ATOM 402 C ILE A 31 6.116 6.380 -4.460 1.00 0.00 C ATOM 403 O ILE A 31 6.316 7.178 -5.375 1.00 0.00 O ATOM 404 CB ILE A 31 5.576 7.802 -2.462 1.00 0.00 C ATOM 405 CG1 ILE A 31 5.808 8.016 -0.961 1.00 0.00 C ATOM 406 CG2 ILE A 31 4.118 7.438 -2.715 1.00 0.00 C ATOM 407 CD1 ILE A 31 6.971 8.929 -0.638 1.00 0.00 C ATOM 0 H ILE A 31 8.090 8.091 -3.208 1.00 0.00 H new ATOM 0 HA ILE A 31 6.430 5.825 -2.402 1.00 0.00 H new ATOM 0 HB ILE A 31 5.802 8.733 -2.982 1.00 0.00 H new ATOM 0 HG12 ILE A 31 4.902 8.431 -0.520 1.00 0.00 H new ATOM 0 HG13 ILE A 31 5.978 7.048 -0.489 1.00 0.00 H new ATOM 0 HG21 ILE A 31 3.473 8.217 -2.309 1.00 0.00 H new ATOM 0 HG22 ILE A 31 3.946 7.348 -3.788 1.00 0.00 H new ATOM 0 HG23 ILE A 31 3.891 6.489 -2.230 1.00 0.00 H new ATOM 0 HD11 ILE A 31 7.067 9.028 0.443 1.00 0.00 H new ATOM 0 HD12 ILE A 31 7.889 8.507 -1.047 1.00 0.00 H new ATOM 0 HD13 ILE A 31 6.796 9.911 -1.078 1.00 0.00 H new ATOM 419 N PHE A 32 5.535 5.205 -4.638 1.00 0.00 N ATOM 420 CA PHE A 32 5.078 4.756 -5.943 1.00 0.00 C ATOM 421 C PHE A 32 3.789 3.961 -5.789 1.00 0.00 C ATOM 422 O PHE A 32 3.625 3.218 -4.825 1.00 0.00 O ATOM 423 CB PHE A 32 6.165 3.935 -6.657 1.00 0.00 C ATOM 424 CG PHE A 32 6.801 2.862 -5.813 1.00 0.00 C ATOM 425 CD1 PHE A 32 6.166 1.648 -5.605 1.00 0.00 C ATOM 426 CD2 PHE A 32 8.039 3.075 -5.230 1.00 0.00 C ATOM 427 CE1 PHE A 32 6.757 0.666 -4.832 1.00 0.00 C ATOM 428 CE2 PHE A 32 8.633 2.099 -4.455 1.00 0.00 C ATOM 429 CZ PHE A 32 7.992 0.892 -4.256 1.00 0.00 C ATOM 0 H PHE A 32 5.367 4.538 -3.885 1.00 0.00 H new ATOM 0 HA PHE A 32 4.875 5.627 -6.566 1.00 0.00 H new ATOM 0 HB2 PHE A 32 5.728 3.471 -7.541 1.00 0.00 H new ATOM 0 HB3 PHE A 32 6.944 4.614 -7.005 1.00 0.00 H new ATOM 0 HD1 PHE A 32 5.199 1.467 -6.051 1.00 0.00 H new ATOM 0 HD2 PHE A 32 8.546 4.016 -5.383 1.00 0.00 H new ATOM 0 HE1 PHE A 32 6.254 -0.277 -4.679 1.00 0.00 H new ATOM 0 HE2 PHE A 32 9.598 2.279 -4.005 1.00 0.00 H new ATOM 0 HZ PHE A 32 8.455 0.126 -3.651 1.00 0.00 H new ATOM 439 N ASP A 33 2.869 4.153 -6.718 1.00 0.00 N ATOM 440 CA ASP A 33 1.573 3.481 -6.673 1.00 0.00 C ATOM 441 C ASP A 33 1.708 1.967 -6.814 1.00 0.00 C ATOM 442 O ASP A 33 2.555 1.470 -7.561 1.00 0.00 O ATOM 443 CB ASP A 33 0.655 4.028 -7.769 1.00 0.00 C ATOM 444 CG ASP A 33 -0.692 3.332 -7.796 1.00 0.00 C ATOM 445 OD1 ASP A 33 -1.364 3.304 -6.744 1.00 0.00 O ATOM 446 OD2 ASP A 33 -1.073 2.818 -8.868 1.00 0.00 O ATOM 0 H ASP A 33 2.993 4.772 -7.519 1.00 0.00 H new ATOM 0 HA ASP A 33 1.135 3.684 -5.696 1.00 0.00 H new ATOM 0 HB2 ASP A 33 0.506 5.097 -7.614 1.00 0.00 H new ATOM 0 HB3 ASP A 33 1.141 3.911 -8.738 1.00 0.00 H new