USER MOD reduce.3.24.130724 H: found=0, std=0, add=165, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 167 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 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot -119:sc= -0.103 USER MOD Single : A 12 THR OG1 : rot -27:sc= 0.231 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 HIS : no HD1:sc= -0.0137 X(o=-0.014,f=-0.2) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 2 -8.394 2.819 -4.690 1.00 0.00 N ATOM 19 CA CYS A 2 -7.237 3.126 -3.857 1.00 0.00 C ATOM 20 C CYS A 2 -7.396 2.549 -2.461 1.00 0.00 C ATOM 21 O CYS A 2 -8.157 3.046 -1.631 1.00 0.00 O ATOM 22 CB CYS A 2 -7.001 4.648 -3.829 1.00 0.00 C ATOM 23 SG CYS A 2 -7.231 5.487 -2.214 1.00 0.00 S ATOM 0 HA CYS A 2 -6.355 2.655 -4.291 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -5.984 4.841 -4.171 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -7.674 5.110 -4.552 1.00 0.00 H new ATOM 28 N ARG A 3 -6.662 1.480 -2.224 1.00 0.00 N ATOM 29 CA ARG A 3 -6.681 0.802 -0.950 1.00 0.00 C ATOM 30 C ARG A 3 -5.782 1.515 0.038 1.00 0.00 C ATOM 31 O ARG A 3 -4.558 1.393 -0.003 1.00 0.00 O ATOM 32 CB ARG A 3 -6.245 -0.656 -1.126 1.00 0.00 C ATOM 33 CG ARG A 3 -7.391 -1.672 -1.116 1.00 0.00 C ATOM 34 CD ARG A 3 -8.758 -1.007 -1.036 1.00 0.00 C ATOM 35 NE ARG A 3 -9.836 -1.919 -1.407 1.00 0.00 N ATOM 36 CZ ARG A 3 -11.116 -1.562 -1.464 1.00 0.00 C ATOM 37 NH1 ARG A 3 -11.474 -0.321 -1.166 1.00 0.00 N ATOM 38 NH2 ARG A 3 -12.038 -2.448 -1.819 1.00 0.00 N ATOM 0 H ARG A 3 -6.037 1.059 -2.911 1.00 0.00 H new ATOM 0 HA ARG A 3 -7.697 0.815 -0.557 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -5.704 -0.748 -2.068 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -5.545 -0.910 -0.330 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -7.339 -2.282 -2.018 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -7.268 -2.346 -0.268 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -8.925 -0.643 -0.022 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -8.777 -0.138 -1.694 1.00 0.00 H new ATOM 0 HE ARG A 3 -9.594 -2.883 -1.635 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -10.767 0.362 -0.892 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -12.456 -0.049 -1.210 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -11.765 -3.404 -2.048 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -13.019 -2.173 -1.862 1.00 0.00 H new ATOM 52 N TYR A 4 -6.416 2.260 0.923 1.00 0.00 N ATOM 53 CA TYR A 4 -5.702 3.010 1.942 1.00 0.00 C ATOM 54 C TYR A 4 -4.888 2.063 2.817 1.00 0.00 C ATOM 55 O TYR A 4 -4.571 0.944 2.414 1.00 0.00 O ATOM 56 CB TYR A 4 -6.683 3.807 2.805 1.00 0.00 C ATOM 57 CG TYR A 4 -6.213 5.213 3.116 1.00 0.00 C ATOM 58 CD1 TYR A 4 -6.210 6.197 2.135 1.00 0.00 C ATOM 59 CD2 TYR A 4 -5.773 5.554 4.389 1.00 0.00 C ATOM 60 CE1 TYR A 4 -5.781 7.481 2.415 1.00 0.00 C ATOM 61 CE2 TYR A 4 -5.343 6.836 4.676 1.00 0.00 C ATOM 62 CZ TYR A 4 -5.350 7.795 3.686 1.00 0.00 C ATOM 63 OH TYR A 4 -4.922 9.072 3.970 1.00 0.00 O ATOM 0 H TYR A 4 -7.430 2.363 0.958 1.00 0.00 H new ATOM 0 HA TYR A 4 -5.025 3.707 1.449 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -7.644 3.859 2.294 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -6.848 3.273 3.741 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -6.548 5.955 1.138 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -5.767 4.805 5.167 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -5.784 8.235 1.641 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -5.003 7.085 5.671 1.00 0.00 H new ATOM 0 HH TYR A 4 -4.653 9.125 4.911 1.00 0.00 H new ATOM 73 N LEU A 5 -4.556 2.520 4.012 1.00 0.00 N ATOM 74 CA LEU A 5 -3.780 1.717 4.953 1.00 0.00 C ATOM 75 C LEU A 5 -4.484 0.401 5.272 1.00 0.00 C ATOM 76 O LEU A 5 -5.646 0.385 5.677 1.00 0.00 O ATOM 77 CB LEU A 5 -3.532 2.498 6.243 1.00 0.00 C ATOM 78 CG LEU A 5 -2.059 2.656 6.626 1.00 0.00 C ATOM 79 CD1 LEU A 5 -1.931 3.228 8.030 1.00 0.00 C ATOM 80 CD2 LEU A 5 -1.335 1.321 6.525 1.00 0.00 C ATOM 0 H LEU A 5 -4.811 3.445 4.358 1.00 0.00 H new ATOM 0 HA LEU A 5 -2.824 1.488 4.482 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -3.975 3.489 6.142 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -4.053 1.998 7.059 1.00 0.00 H new ATOM 0 HG LEU A 5 -1.595 3.352 5.928 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -0.877 3.333 8.285 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -2.413 4.205 8.070 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -2.411 2.556 8.742 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -0.289 1.453 6.801 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -1.801 0.603 7.200 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -1.396 0.950 5.502 1.00 0.00 H new ATOM 92 N PHE A 6 -3.762 -0.701 5.091 1.00 0.00 N ATOM 93 CA PHE A 6 -4.299 -2.029 5.364 1.00 0.00 C ATOM 94 C PHE A 6 -5.374 -2.409 4.349 1.00 0.00 C ATOM 95 O PHE A 6 -6.286 -3.177 4.657 1.00 0.00 O ATOM 96 CB PHE A 6 -4.868 -2.093 6.781 1.00 0.00 C ATOM 97 CG PHE A 6 -4.011 -2.879 7.731 1.00 0.00 C ATOM 98 CD1 PHE A 6 -3.547 -4.139 7.384 1.00 0.00 C ATOM 99 CD2 PHE A 6 -3.667 -2.360 8.969 1.00 0.00 C ATOM 100 CE1 PHE A 6 -2.756 -4.865 8.255 1.00 0.00 C ATOM 101 CE2 PHE A 6 -2.876 -3.081 9.842 1.00 0.00 C ATOM 102 CZ PHE A 6 -2.420 -4.335 9.485 1.00 0.00 C ATOM 0 H PHE A 6 -2.799 -0.699 4.755 1.00 0.00 H new ATOM 0 HA PHE A 6 -3.481 -2.745 5.277 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -4.986 -1.079 7.163 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -5.862 -2.539 6.746 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -3.806 -4.558 6.423 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -4.021 -1.381 9.254 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -2.401 -5.846 7.974 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -2.614 -2.664 10.803 1.00 0.00 H new ATOM 0 HZ PHE A 6 -1.802 -4.900 10.167 1.00 0.00 H new ATOM 112 N GLY A 7 -5.259 -1.875 3.139 1.00 0.00 N ATOM 113 CA GLY A 7 -6.223 -2.179 2.103 1.00 0.00 C ATOM 114 C GLY A 7 -5.773 -3.318 1.209 1.00 0.00 C ATOM 115 O GLY A 7 -4.619 -3.361 0.782 1.00 0.00 O ATOM 0 H GLY A 7 -4.514 -1.237 2.858 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -7.177 -2.437 2.563 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.392 -1.290 1.496 1.00 0.00 H new ATOM 119 N GLY A 8 -6.687 -4.240 0.920 1.00 0.00 N ATOM 120 CA GLY A 8 -6.355 -5.367 0.067 1.00 0.00 C ATOM 121 C GLY A 8 -5.916 -4.927 -1.315 1.00 0.00 C ATOM 122 O GLY A 8 -6.689 -4.313 -2.051 1.00 0.00 O ATOM 0 H GLY A 8 -7.649 -4.227 1.260 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.559 -5.950 0.531 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -7.221 -6.023 -0.020 1.00 0.00 H new ATOM 126 N CYS A 9 -4.670 -5.229 -1.669 1.00 0.00 N ATOM 127 CA CYS A 9 -4.137 -4.843 -2.972 1.00 0.00 C ATOM 128 C CYS A 9 -3.512 -6.026 -3.702 1.00 0.00 C ATOM 129 O CYS A 9 -2.800 -6.833 -3.106 1.00 0.00 O ATOM 130 CB CYS A 9 -3.100 -3.730 -2.811 1.00 0.00 C ATOM 131 SG CYS A 9 -1.774 -4.101 -1.612 1.00 0.00 S ATOM 0 H CYS A 9 -4.014 -5.737 -1.076 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.972 -4.481 -3.572 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.649 -3.528 -3.782 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.609 -2.818 -2.500 1.00 0.00 H new ATOM 136 N LYS A 10 -3.774 -6.108 -5.005 1.00 0.00 N ATOM 137 CA LYS A 10 -3.226 -7.177 -5.829 1.00 0.00 C ATOM 138 C LYS A 10 -1.829 -6.802 -6.301 1.00 0.00 C ATOM 139 O LYS A 10 -1.004 -7.661 -6.612 1.00 0.00 O ATOM 140 CB LYS A 10 -4.133 -7.457 -7.030 1.00 0.00 C ATOM 141 CG LYS A 10 -5.596 -7.113 -6.790 1.00 0.00 C ATOM 142 CD LYS A 10 -6.487 -8.335 -6.933 1.00 0.00 C ATOM 143 CE LYS A 10 -7.958 -7.967 -6.816 1.00 0.00 C ATOM 144 NZ LYS A 10 -8.592 -7.778 -8.150 1.00 0.00 N ATOM 0 H LYS A 10 -4.363 -5.446 -5.510 1.00 0.00 H new ATOM 0 HA LYS A 10 -3.169 -8.084 -5.227 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -3.772 -6.888 -7.886 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -4.056 -8.512 -7.293 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -5.712 -6.692 -5.792 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -5.911 -6.347 -7.498 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -6.305 -8.809 -7.897 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -6.231 -9.065 -6.165 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -8.486 -8.750 -6.271 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -8.058 -7.051 -6.234 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -9.594 -7.528 -8.026 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -8.105 -7.014 -8.660 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -8.520 -8.660 -8.697 1.00 0.00 H new ATOM 158 N THR A 11 -1.576 -5.501 -6.326 1.00 0.00 N ATOM 159 CA THR A 11 -0.282 -4.966 -6.729 1.00 0.00 C ATOM 160 C THR A 11 -0.037 -3.632 -6.055 1.00 0.00 C ATOM 161 O THR A 11 -0.867 -3.148 -5.286 1.00 0.00 O ATOM 162 CB THR A 11 -0.197 -4.784 -8.246 1.00 0.00 C ATOM 163 OG1 THR A 11 0.228 -3.473 -8.578 1.00 0.00 O ATOM 164 CG2 THR A 11 -1.509 -5.020 -8.956 1.00 0.00 C ATOM 0 H THR A 11 -2.259 -4.788 -6.069 1.00 0.00 H new ATOM 0 HA THR A 11 0.479 -5.684 -6.423 1.00 0.00 H new ATOM 0 HB THR A 11 0.523 -5.533 -8.577 1.00 0.00 H new ATOM 0 HG1 THR A 11 -0.468 -3.027 -9.105 1.00 0.00 H new ATOM 0 HG21 THR A 11 -1.374 -4.874 -10.028 1.00 0.00 H new ATOM 0 HG22 THR A 11 -1.846 -6.040 -8.769 1.00 0.00 H new ATOM 0 HG23 THR A 11 -2.255 -4.317 -8.585 1.00 0.00 H new ATOM 172 N THR A 12 1.098 -3.034 -6.371 1.00 0.00 N ATOM 173 CA THR A 12 1.453 -1.740 -5.811 1.00 0.00 C ATOM 174 C THR A 12 0.539 -0.651 -6.357 1.00 0.00 C ATOM 175 O THR A 12 0.237 0.325 -5.670 1.00 0.00 O ATOM 176 CB THR A 12 2.903 -1.399 -6.131 1.00 0.00 C ATOM 177 OG1 THR A 12 3.790 -2.174 -5.343 1.00 0.00 O ATOM 178 CG2 THR A 12 3.222 0.055 -5.894 1.00 0.00 C ATOM 0 H THR A 12 1.790 -3.423 -7.012 1.00 0.00 H new ATOM 0 HA THR A 12 1.331 -1.795 -4.729 1.00 0.00 H new ATOM 0 HB THR A 12 3.034 -1.621 -7.190 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.348 -2.426 -4.505 1.00 0.00 H new ATOM 0 HG21 THR A 12 4.268 0.242 -6.138 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.585 0.675 -6.525 1.00 0.00 H new ATOM 0 HG23 THR A 12 3.044 0.301 -4.847 1.00 0.00 H new ATOM 186 N SER A 13 0.105 -0.824 -7.599 1.00 0.00 N ATOM 187 CA SER A 13 -0.768 0.141 -8.244 1.00 0.00 C ATOM 188 C SER A 13 -2.224 -0.088 -7.847 1.00 0.00 C ATOM 189 O SER A 13 -3.133 0.521 -8.410 1.00 0.00 O ATOM 190 CB SER A 13 -0.621 0.062 -9.763 1.00 0.00 C ATOM 191 OG SER A 13 -0.600 1.356 -10.340 1.00 0.00 O ATOM 0 H SER A 13 0.346 -1.628 -8.179 1.00 0.00 H new ATOM 0 HA SER A 13 -0.473 1.136 -7.911 1.00 0.00 H new ATOM 0 HB2 SER A 13 0.298 -0.468 -10.016 1.00 0.00 H new ATOM 0 HB3 SER A 13 -1.446 -0.513 -10.182 1.00 0.00 H new ATOM 0 HG SER A 13 -0.504 1.279 -11.312 1.00 0.00 H new ATOM 197 N ASP A 14 -2.437 -0.971 -6.876 1.00 0.00 N ATOM 198 CA ASP A 14 -3.783 -1.280 -6.409 1.00 0.00 C ATOM 199 C ASP A 14 -4.096 -0.541 -5.112 1.00 0.00 C ATOM 200 O ASP A 14 -5.114 -0.800 -4.472 1.00 0.00 O ATOM 201 CB ASP A 14 -3.937 -2.786 -6.195 1.00 0.00 C ATOM 202 CG ASP A 14 -4.228 -3.527 -7.486 1.00 0.00 C ATOM 203 OD1 ASP A 14 -4.203 -2.887 -8.557 1.00 0.00 O ATOM 204 OD2 ASP A 14 -4.481 -4.749 -7.423 1.00 0.00 O ATOM 0 H ASP A 14 -1.696 -1.484 -6.398 1.00 0.00 H new ATOM 0 HA ASP A 14 -4.487 -0.951 -7.173 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -3.024 -3.182 -5.750 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -4.743 -2.969 -5.485 1.00 0.00 H new ATOM 209 N CYS A 15 -3.211 0.373 -4.721 1.00 0.00 N ATOM 210 CA CYS A 15 -3.401 1.133 -3.492 1.00 0.00 C ATOM 211 C CYS A 15 -3.420 2.631 -3.754 1.00 0.00 C ATOM 212 O CYS A 15 -3.188 3.090 -4.873 1.00 0.00 O ATOM 213 CB CYS A 15 -2.291 0.814 -2.489 1.00 0.00 C ATOM 214 SG CYS A 15 -1.980 -0.962 -2.249 1.00 0.00 S ATOM 0 H CYS A 15 -2.361 0.603 -5.235 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.367 0.841 -3.080 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.369 1.290 -2.823 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.549 1.258 -1.528 1.00 0.00 H new ATOM 219 N CYS A 16 -3.703 3.377 -2.698 1.00 0.00 N ATOM 220 CA CYS A 16 -3.765 4.824 -2.759 1.00 0.00 C ATOM 221 C CYS A 16 -2.429 5.437 -3.145 1.00 0.00 C ATOM 222 O CYS A 16 -1.680 4.870 -3.940 1.00 0.00 O ATOM 223 CB CYS A 16 -4.289 5.362 -1.432 1.00 0.00 C ATOM 224 SG CYS A 16 -5.886 4.624 -0.953 1.00 0.00 S ATOM 0 H CYS A 16 -3.896 2.993 -1.773 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.458 5.114 -3.548 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.555 5.167 -0.650 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.400 6.444 -1.502 1.00 0.00 H new ATOM 229 N LYS A 17 -2.158 6.612 -2.614 1.00 0.00 N ATOM 230 CA LYS A 17 -0.935 7.331 -2.939 1.00 0.00 C ATOM 231 C LYS A 17 0.193 7.016 -1.975 1.00 0.00 C ATOM 232 O LYS A 17 1.181 6.378 -2.339 1.00 0.00 O ATOM 233 CB LYS A 17 -1.199 8.837 -2.949 1.00 0.00 C ATOM 234 CG LYS A 17 -1.467 9.396 -4.336 1.00 0.00 C ATOM 235 CD LYS A 17 -2.925 9.224 -4.734 1.00 0.00 C ATOM 236 CE LYS A 17 -3.848 10.009 -3.815 1.00 0.00 C ATOM 237 NZ LYS A 17 -4.903 9.143 -3.220 1.00 0.00 N ATOM 0 H LYS A 17 -2.768 7.093 -1.953 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.622 7.002 -3.930 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -2.054 9.052 -2.308 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -0.340 9.351 -2.518 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -1.204 10.454 -4.360 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -0.829 8.892 -5.062 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -3.064 9.557 -5.763 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -3.190 8.167 -4.702 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -3.263 10.469 -3.018 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -4.316 10.819 -4.375 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -5.512 9.714 -2.600 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -5.477 8.724 -3.979 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -4.457 8.385 -2.665 1.00 0.00 H new ATOM 251 N HIS A 18 0.054 7.500 -0.752 1.00 0.00 N ATOM 252 CA HIS A 18 1.072 7.304 0.260 1.00 0.00 C ATOM 253 C HIS A 18 1.330 5.829 0.531 1.00 0.00 C ATOM 254 O HIS A 18 2.308 5.471 1.186 1.00 0.00 O ATOM 255 CB HIS A 18 0.678 8.015 1.556 1.00 0.00 C ATOM 256 CG HIS A 18 0.690 9.508 1.449 1.00 0.00 C ATOM 257 ND1 HIS A 18 1.068 10.178 0.304 1.00 0.00 N ATOM 258 CD2 HIS A 18 0.363 10.464 2.351 1.00 0.00 C ATOM 259 CE1 HIS A 18 0.973 11.480 0.507 1.00 0.00 C ATOM 260 NE2 HIS A 18 0.547 11.680 1.740 1.00 0.00 N ATOM 0 H HIS A 18 -0.757 8.033 -0.438 1.00 0.00 H new ATOM 0 HA HIS A 18 1.997 7.736 -0.122 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -0.319 7.688 1.851 1.00 0.00 H new ATOM 0 HB3 HIS A 18 1.361 7.711 2.349 1.00 0.00 H new ATOM 0 HD2 HIS A 18 0.021 10.300 3.362 1.00 0.00 H new ATOM 0 HE1 HIS A 18 1.205 12.250 -0.214 1.00 0.00 H new ATOM 0 HE2 HIS A 18 0.381 12.590 2.169 1.00 0.00 H new ATOM 269 N LEU A 19 0.440 4.979 0.042 1.00 0.00 N ATOM 270 CA LEU A 19 0.567 3.544 0.258 1.00 0.00 C ATOM 271 C LEU A 19 1.249 2.829 -0.898 1.00 0.00 C ATOM 272 O LEU A 19 1.252 3.300 -2.035 1.00 0.00 O ATOM 273 CB LEU A 19 -0.807 2.926 0.487 1.00 0.00 C ATOM 274 CG LEU A 19 -1.395 3.190 1.866 1.00 0.00 C ATOM 275 CD1 LEU A 19 -2.734 3.895 1.746 1.00 0.00 C ATOM 276 CD2 LEU A 19 -1.530 1.891 2.636 1.00 0.00 C ATOM 0 H LEU A 19 -0.375 5.255 -0.505 1.00 0.00 H new ATOM 0 HA LEU A 19 1.195 3.417 1.140 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -1.494 3.310 -0.267 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.737 1.849 0.336 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.719 3.844 2.417 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -3.140 4.076 2.741 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -2.600 4.846 1.230 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -3.425 3.270 1.180 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.952 2.094 3.620 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -2.187 1.212 2.092 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.548 1.432 2.749 1.00 0.00 H new ATOM 288 N GLY A 20 1.808 1.669 -0.578 1.00 0.00 N ATOM 289 CA GLY A 20 2.477 0.845 -1.563 1.00 0.00 C ATOM 290 C GLY A 20 2.303 -0.627 -1.247 1.00 0.00 C ATOM 291 O GLY A 20 2.629 -1.072 -0.145 1.00 0.00 O ATOM 0 H GLY A 20 1.808 1.280 0.365 1.00 0.00 H new ATOM 0 HA2 GLY A 20 2.076 1.058 -2.554 1.00 0.00 H new ATOM 0 HA3 GLY A 20 3.538 1.092 -1.589 1.00 0.00 H new ATOM 295 N CYS A 21 1.771 -1.383 -2.202 1.00 0.00 N ATOM 296 CA CYS A 21 1.543 -2.805 -2.000 1.00 0.00 C ATOM 297 C CYS A 21 2.864 -3.548 -1.832 1.00 0.00 C ATOM 298 O CYS A 21 3.750 -3.458 -2.680 1.00 0.00 O ATOM 299 CB CYS A 21 0.745 -3.384 -3.168 1.00 0.00 C ATOM 300 SG CYS A 21 -0.262 -4.846 -2.745 1.00 0.00 S ATOM 0 H CYS A 21 1.491 -1.034 -3.119 1.00 0.00 H new ATOM 0 HA CYS A 21 0.965 -2.934 -1.085 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.089 -2.609 -3.563 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.437 -3.653 -3.966 1.00 0.00 H new ATOM 405 N TYR A 27 -2.102 -6.481 1.909 1.00 0.00 N ATOM 406 CA TYR A 27 -2.575 -5.121 2.156 1.00 0.00 C ATOM 407 C TYR A 27 -1.595 -4.081 1.630 1.00 0.00 C ATOM 408 O TYR A 27 -0.628 -4.410 0.942 1.00 0.00 O ATOM 409 CB TYR A 27 -2.807 -4.902 3.651 1.00 0.00 C ATOM 410 CG TYR A 27 -1.616 -5.263 4.510 1.00 0.00 C ATOM 411 CD1 TYR A 27 -0.476 -4.470 4.518 1.00 0.00 C ATOM 412 CD2 TYR A 27 -1.631 -6.397 5.315 1.00 0.00 C ATOM 413 CE1 TYR A 27 0.614 -4.794 5.301 1.00 0.00 C ATOM 414 CE2 TYR A 27 -0.544 -6.727 6.103 1.00 0.00 C ATOM 415 CZ TYR A 27 0.576 -5.922 6.091 1.00 0.00 C ATOM 416 OH TYR A 27 1.662 -6.247 6.874 1.00 0.00 O ATOM 0 HA TYR A 27 -3.517 -5.000 1.621 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -3.062 -3.856 3.821 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -3.665 -5.495 3.967 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -0.441 -3.584 3.901 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -2.506 -7.030 5.325 1.00 0.00 H new ATOM 0 HE1 TYR A 27 1.493 -4.166 5.294 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -0.572 -7.610 6.724 1.00 0.00 H new ATOM 0 HH TYR A 27 1.473 -7.070 7.370 1.00 0.00 H new ATOM 426 N CYS A 28 -1.860 -2.821 1.959 1.00 0.00 N ATOM 427 CA CYS A 28 -1.013 -1.717 1.525 1.00 0.00 C ATOM 428 C CYS A 28 -0.327 -1.055 2.715 1.00 0.00 C ATOM 429 O CYS A 28 -0.960 -0.772 3.732 1.00 0.00 O ATOM 430 CB CYS A 28 -1.846 -0.679 0.768 1.00 0.00 C ATOM 431 SG CYS A 28 -2.934 -1.389 -0.509 1.00 0.00 S ATOM 0 H CYS A 28 -2.659 -2.539 2.527 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.247 -2.120 0.862 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -2.455 -0.126 1.483 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.174 0.039 0.299 1.00 0.00 H new ATOM 436 N ALA A 29 0.968 -0.798 2.575 1.00 0.00 N ATOM 437 CA ALA A 29 1.736 -0.155 3.632 1.00 0.00 C ATOM 438 C ALA A 29 2.423 1.094 3.102 1.00 0.00 C ATOM 439 O ALA A 29 2.852 1.132 1.949 1.00 0.00 O ATOM 440 CB ALA A 29 2.758 -1.119 4.214 1.00 0.00 C ATOM 0 H ALA A 29 1.507 -1.025 1.740 1.00 0.00 H new ATOM 0 HA ALA A 29 1.050 0.137 4.427 1.00 0.00 H new ATOM 0 HB1 ALA A 29 3.322 -0.620 5.002 1.00 0.00 H new ATOM 0 HB2 ALA A 29 2.245 -1.987 4.629 1.00 0.00 H new ATOM 0 HB3 ALA A 29 3.441 -1.443 3.429 1.00 0.00 H new ATOM 446 N TRP A 30 2.521 2.120 3.940 1.00 0.00 N ATOM 447 CA TRP A 30 3.152 3.362 3.524 1.00 0.00 C ATOM 448 C TRP A 30 4.439 3.084 2.781 1.00 0.00 C ATOM 449 O TRP A 30 5.379 2.508 3.328 1.00 0.00 O ATOM 450 CB TRP A 30 3.426 4.271 4.709 1.00 0.00 C ATOM 451 CG TRP A 30 2.206 4.566 5.505 1.00 0.00 C ATOM 452 CD1 TRP A 30 2.057 4.374 6.833 1.00 0.00 C ATOM 453 CD2 TRP A 30 0.965 5.092 5.026 1.00 0.00 C ATOM 454 NE1 TRP A 30 0.799 4.756 7.231 1.00 0.00 N ATOM 455 CE2 TRP A 30 0.107 5.202 6.136 1.00 0.00 C ATOM 456 CE3 TRP A 30 0.500 5.485 3.770 1.00 0.00 C ATOM 457 CZ2 TRP A 30 -1.194 5.688 6.025 1.00 0.00 C ATOM 458 CZ3 TRP A 30 -0.790 5.967 3.660 1.00 0.00 C ATOM 459 CH2 TRP A 30 -1.625 6.065 4.783 1.00 0.00 C ATOM 0 H TRP A 30 2.175 2.115 4.900 1.00 0.00 H new ATOM 0 HA TRP A 30 2.458 3.872 2.856 1.00 0.00 H new ATOM 0 HB2 TRP A 30 4.171 3.804 5.354 1.00 0.00 H new ATOM 0 HB3 TRP A 30 3.856 5.207 4.351 1.00 0.00 H new ATOM 0 HD1 TRP A 30 2.818 3.977 7.489 1.00 0.00 H new ATOM 0 HE1 TRP A 30 0.439 4.714 8.185 1.00 0.00 H new ATOM 0 HE3 TRP A 30 1.137 5.414 2.901 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -1.839 5.764 6.888 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -1.162 6.273 2.693 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -2.629 6.446 4.664 1.00 0.00 H new