USER MOD reduce.3.24.130724 H: found=0, std=0, add=239, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 238 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 THR N :NH3+ 154:sc= -0.0927 (180deg=-0.984) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0 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 180:sc= -0.425 USER MOD Single : A 12 THR OG1 : 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= -3.87! C(o=-3.9!,f=-4.7!) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0.346 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -6.999 7.158 -6.760 1.00 0.00 N ATOM 2 CA THR A 1 -7.414 6.296 -5.611 1.00 0.00 C ATOM 3 C THR A 1 -6.303 5.300 -5.272 1.00 0.00 C ATOM 4 O THR A 1 -5.792 4.610 -6.131 1.00 0.00 O ATOM 5 CB THR A 1 -8.669 5.560 -6.087 1.00 0.00 C ATOM 6 OG1 THR A 1 -9.213 4.811 -5.010 1.00 0.00 O ATOM 7 CG2 THR A 1 -8.308 4.617 -7.237 1.00 0.00 C ATOM 0 H1 THR A 1 -7.844 7.499 -7.261 1.00 0.00 H new ATOM 0 H2 THR A 1 -6.455 7.970 -6.406 1.00 0.00 H new ATOM 0 H3 THR A 1 -6.409 6.605 -7.414 1.00 0.00 H new ATOM 0 HA THR A 1 -7.607 6.879 -4.710 1.00 0.00 H new ATOM 0 HB THR A 1 -9.405 6.285 -6.435 1.00 0.00 H new ATOM 0 HG1 THR A 1 -10.018 4.340 -5.312 1.00 0.00 H new ATOM 0 HG21 THR A 1 -9.203 4.094 -7.574 1.00 0.00 H new ATOM 0 HG22 THR A 1 -7.892 5.193 -8.063 1.00 0.00 H new ATOM 0 HG23 THR A 1 -7.571 3.891 -6.894 1.00 0.00 H new ATOM 17 N CYS A 2 -5.924 5.218 -4.025 1.00 0.00 N ATOM 18 CA CYS A 2 -4.846 4.266 -3.636 1.00 0.00 C ATOM 19 C CYS A 2 -4.681 4.228 -2.118 1.00 0.00 C ATOM 20 O CYS A 2 -5.402 4.872 -1.384 1.00 0.00 O ATOM 21 CB CYS A 2 -3.581 4.818 -4.285 1.00 0.00 C ATOM 22 SG CYS A 2 -3.423 6.583 -3.915 1.00 0.00 S ATOM 0 H CYS A 2 -6.314 5.769 -3.260 1.00 0.00 H new ATOM 0 HA CYS A 2 -5.069 3.248 -3.956 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -2.708 4.280 -3.916 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -3.618 4.665 -5.364 1.00 0.00 H new ATOM 27 N ARG A 3 -3.720 3.484 -1.647 1.00 0.00 N ATOM 28 CA ARG A 3 -3.483 3.407 -0.179 1.00 0.00 C ATOM 29 C ARG A 3 -2.091 3.955 0.142 1.00 0.00 C ATOM 30 O ARG A 3 -1.212 3.962 -0.696 1.00 0.00 O ATOM 31 CB ARG A 3 -3.577 1.921 0.172 1.00 0.00 C ATOM 32 CG ARG A 3 -4.402 1.757 1.448 1.00 0.00 C ATOM 33 CD ARG A 3 -4.707 0.274 1.678 1.00 0.00 C ATOM 34 NE ARG A 3 -6.105 0.246 2.192 1.00 0.00 N ATOM 35 CZ ARG A 3 -6.974 -0.578 1.676 1.00 0.00 C ATOM 36 NH1 ARG A 3 -7.127 -0.639 0.381 1.00 0.00 N ATOM 37 NH2 ARG A 3 -7.691 -1.341 2.455 1.00 0.00 N ATOM 0 H ARG A 3 -3.086 2.924 -2.218 1.00 0.00 H new ATOM 0 HA ARG A 3 -4.203 3.993 0.392 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -4.039 1.370 -0.647 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -2.580 1.505 0.314 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -3.856 2.162 2.300 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -5.331 2.321 1.367 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -4.614 -0.296 0.754 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -4.013 -0.166 2.395 1.00 0.00 H new ATOM 0 HE ARG A 3 -6.383 0.872 2.948 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -6.567 -0.042 -0.227 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -7.807 -1.284 -0.022 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -7.571 -1.293 3.467 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -8.371 -1.986 2.052 1.00 0.00 H new ATOM 51 N TYR A 4 -1.885 4.431 1.338 1.00 0.00 N ATOM 52 CA TYR A 4 -0.549 4.991 1.689 1.00 0.00 C ATOM 53 C TYR A 4 0.325 3.938 2.376 1.00 0.00 C ATOM 54 O TYR A 4 0.089 2.750 2.281 1.00 0.00 O ATOM 55 CB TYR A 4 -0.837 6.149 2.645 1.00 0.00 C ATOM 56 CG TYR A 4 -1.998 6.963 2.124 1.00 0.00 C ATOM 57 CD1 TYR A 4 -2.139 7.179 0.749 1.00 0.00 C ATOM 58 CD2 TYR A 4 -2.933 7.501 3.017 1.00 0.00 C ATOM 59 CE1 TYR A 4 -3.216 7.932 0.266 1.00 0.00 C ATOM 60 CE2 TYR A 4 -4.009 8.254 2.534 1.00 0.00 C ATOM 61 CZ TYR A 4 -4.150 8.469 1.158 1.00 0.00 C ATOM 62 OH TYR A 4 -5.211 9.212 0.682 1.00 0.00 O ATOM 0 H TYR A 4 -2.579 4.457 2.085 1.00 0.00 H new ATOM 0 HA TYR A 4 -0.005 5.315 0.802 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -1.067 5.764 3.639 1.00 0.00 H new ATOM 0 HB3 TYR A 4 0.046 6.780 2.744 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -1.417 6.765 0.060 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -2.824 7.335 4.079 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -3.326 8.098 -0.795 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -4.730 8.669 3.222 1.00 0.00 H new ATOM 0 HH TYR A 4 -5.765 9.510 1.433 1.00 0.00 H new ATOM 72 N LEU A 5 1.345 4.382 3.053 1.00 0.00 N ATOM 73 CA LEU A 5 2.276 3.443 3.746 1.00 0.00 C ATOM 74 C LEU A 5 1.528 2.289 4.420 1.00 0.00 C ATOM 75 O LEU A 5 0.387 2.412 4.817 1.00 0.00 O ATOM 76 CB LEU A 5 2.985 4.298 4.796 1.00 0.00 C ATOM 77 CG LEU A 5 4.228 4.943 4.182 1.00 0.00 C ATOM 78 CD1 LEU A 5 3.887 6.355 3.706 1.00 0.00 C ATOM 79 CD2 LEU A 5 5.337 5.017 5.235 1.00 0.00 C ATOM 0 H LEU A 5 1.579 5.369 3.159 1.00 0.00 H new ATOM 0 HA LEU A 5 2.966 2.980 3.040 1.00 0.00 H new ATOM 0 HB2 LEU A 5 2.310 5.069 5.168 1.00 0.00 H new ATOM 0 HB3 LEU A 5 3.267 3.682 5.650 1.00 0.00 H new ATOM 0 HG LEU A 5 4.567 4.345 3.336 1.00 0.00 H new ATOM 0 HD11 LEU A 5 4.773 6.815 3.268 1.00 0.00 H new ATOM 0 HD12 LEU A 5 3.096 6.306 2.957 1.00 0.00 H new ATOM 0 HD13 LEU A 5 3.548 6.952 4.552 1.00 0.00 H new ATOM 0 HD21 LEU A 5 6.224 5.477 4.798 1.00 0.00 H new ATOM 0 HD22 LEU A 5 4.997 5.616 6.080 1.00 0.00 H new ATOM 0 HD23 LEU A 5 5.581 4.011 5.578 1.00 0.00 H new ATOM 91 N PHE A 6 2.193 1.172 4.556 1.00 0.00 N ATOM 92 CA PHE A 6 1.579 -0.019 5.207 1.00 0.00 C ATOM 93 C PHE A 6 0.093 -0.132 4.868 1.00 0.00 C ATOM 94 O PHE A 6 -0.703 -0.588 5.664 1.00 0.00 O ATOM 95 CB PHE A 6 1.796 0.205 6.701 1.00 0.00 C ATOM 96 CG PHE A 6 3.282 0.230 6.965 1.00 0.00 C ATOM 97 CD1 PHE A 6 4.011 -0.965 6.964 1.00 0.00 C ATOM 98 CD2 PHE A 6 3.933 1.448 7.189 1.00 0.00 C ATOM 99 CE1 PHE A 6 5.393 -0.942 7.186 1.00 0.00 C ATOM 100 CE2 PHE A 6 5.314 1.471 7.415 1.00 0.00 C ATOM 101 CZ PHE A 6 6.044 0.276 7.412 1.00 0.00 C ATOM 0 H PHE A 6 3.152 1.034 4.237 1.00 0.00 H new ATOM 0 HA PHE A 6 2.026 -0.952 4.865 1.00 0.00 H new ATOM 0 HB2 PHE A 6 1.339 1.143 7.015 1.00 0.00 H new ATOM 0 HB3 PHE A 6 1.321 -0.589 7.277 1.00 0.00 H new ATOM 0 HD1 PHE A 6 3.507 -1.905 6.792 1.00 0.00 H new ATOM 0 HD2 PHE A 6 3.370 2.370 7.188 1.00 0.00 H new ATOM 0 HE1 PHE A 6 5.956 -1.863 7.183 1.00 0.00 H new ATOM 0 HE2 PHE A 6 5.817 2.410 7.592 1.00 0.00 H new ATOM 0 HZ PHE A 6 7.110 0.294 7.584 1.00 0.00 H new ATOM 111 N GLY A 7 -0.283 0.264 3.685 1.00 0.00 N ATOM 112 CA GLY A 7 -1.717 0.158 3.290 1.00 0.00 C ATOM 113 C GLY A 7 -2.032 -1.295 2.917 1.00 0.00 C ATOM 114 O GLY A 7 -1.400 -1.871 2.053 1.00 0.00 O ATOM 0 H GLY A 7 0.337 0.655 2.976 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -2.357 0.482 4.110 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.923 0.816 2.446 1.00 0.00 H new ATOM 118 N GLY A 8 -3.001 -1.891 3.563 1.00 0.00 N ATOM 119 CA GLY A 8 -3.352 -3.309 3.246 1.00 0.00 C ATOM 120 C GLY A 8 -3.374 -3.503 1.729 1.00 0.00 C ATOM 121 O GLY A 8 -4.314 -3.124 1.058 1.00 0.00 O ATOM 0 H GLY A 8 -3.564 -1.458 4.295 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.626 -3.984 3.699 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -4.325 -3.557 3.669 1.00 0.00 H new ATOM 125 N CYS A 9 -2.333 -4.067 1.179 1.00 0.00 N ATOM 126 CA CYS A 9 -2.281 -4.258 -0.294 1.00 0.00 C ATOM 127 C CYS A 9 -1.867 -5.673 -0.676 1.00 0.00 C ATOM 128 O CYS A 9 -1.232 -6.386 0.076 1.00 0.00 O ATOM 129 CB CYS A 9 -1.228 -3.266 -0.742 1.00 0.00 C ATOM 130 SG CYS A 9 0.421 -3.844 -0.257 1.00 0.00 S ATOM 0 H CYS A 9 -1.516 -4.403 1.689 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.255 -4.106 -0.759 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.274 -3.139 -1.824 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.425 -2.290 -0.298 1.00 0.00 H new ATOM 135 N LYS A 10 -2.210 -6.057 -1.866 1.00 0.00 N ATOM 136 CA LYS A 10 -1.840 -7.402 -2.369 1.00 0.00 C ATOM 137 C LYS A 10 -1.069 -7.240 -3.681 1.00 0.00 C ATOM 138 O LYS A 10 -0.587 -8.196 -4.257 1.00 0.00 O ATOM 139 CB LYS A 10 -3.168 -8.118 -2.606 1.00 0.00 C ATOM 140 CG LYS A 10 -3.967 -8.154 -1.302 1.00 0.00 C ATOM 141 CD LYS A 10 -5.287 -7.402 -1.489 1.00 0.00 C ATOM 142 CE LYS A 10 -5.842 -6.996 -0.122 1.00 0.00 C ATOM 143 NZ LYS A 10 -7.108 -7.767 0.027 1.00 0.00 N ATOM 0 H LYS A 10 -2.741 -5.486 -2.524 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.209 -7.960 -1.678 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -3.738 -7.604 -3.380 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -2.988 -9.132 -2.963 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -4.163 -9.186 -1.012 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -3.389 -7.700 -0.497 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -5.130 -6.518 -2.106 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -6.006 -8.032 -2.012 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -5.139 -7.235 0.676 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -6.026 -5.923 -0.074 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -7.547 -7.541 0.942 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -7.761 -7.514 -0.742 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -6.901 -8.785 -0.015 1.00 0.00 H new ATOM 157 N THR A 11 -0.948 -6.024 -4.154 1.00 0.00 N ATOM 158 CA THR A 11 -0.208 -5.784 -5.428 1.00 0.00 C ATOM 159 C THR A 11 0.478 -4.413 -5.394 1.00 0.00 C ATOM 160 O THR A 11 0.128 -3.554 -4.610 1.00 0.00 O ATOM 161 CB THR A 11 -1.274 -5.819 -6.524 1.00 0.00 C ATOM 162 OG1 THR A 11 -2.514 -5.378 -5.990 1.00 0.00 O ATOM 163 CG2 THR A 11 -1.421 -7.246 -7.055 1.00 0.00 C ATOM 0 H THR A 11 -1.330 -5.188 -3.712 1.00 0.00 H new ATOM 0 HA THR A 11 0.572 -6.527 -5.594 1.00 0.00 H new ATOM 0 HB THR A 11 -0.976 -5.162 -7.341 1.00 0.00 H new ATOM 0 HG1 THR A 11 -3.198 -5.398 -6.692 1.00 0.00 H new ATOM 0 HG21 THR A 11 -2.181 -7.267 -7.836 1.00 0.00 H new ATOM 0 HG22 THR A 11 -0.469 -7.581 -7.467 1.00 0.00 H new ATOM 0 HG23 THR A 11 -1.718 -7.908 -6.242 1.00 0.00 H new ATOM 171 N THR A 12 1.449 -4.206 -6.240 1.00 0.00 N ATOM 172 CA THR A 12 2.164 -2.893 -6.260 1.00 0.00 C ATOM 173 C THR A 12 1.232 -1.779 -6.744 1.00 0.00 C ATOM 174 O THR A 12 1.247 -0.678 -6.228 1.00 0.00 O ATOM 175 CB THR A 12 3.321 -3.085 -7.243 1.00 0.00 C ATOM 176 OG1 THR A 12 4.325 -3.888 -6.638 1.00 0.00 O ATOM 177 CG2 THR A 12 3.909 -1.722 -7.614 1.00 0.00 C ATOM 0 H THR A 12 1.781 -4.889 -6.921 1.00 0.00 H new ATOM 0 HA THR A 12 2.511 -2.603 -5.268 1.00 0.00 H new ATOM 0 HB THR A 12 2.956 -3.577 -8.144 1.00 0.00 H new ATOM 0 HG1 THR A 12 5.066 -4.014 -7.267 1.00 0.00 H new ATOM 0 HG21 THR A 12 4.733 -1.860 -8.314 1.00 0.00 H new ATOM 0 HG22 THR A 12 3.138 -1.107 -8.078 1.00 0.00 H new ATOM 0 HG23 THR A 12 4.276 -1.227 -6.715 1.00 0.00 H new ATOM 185 N ALA A 13 0.423 -2.051 -7.730 1.00 0.00 N ATOM 186 CA ALA A 13 -0.503 -1.002 -8.246 1.00 0.00 C ATOM 187 C ALA A 13 -1.614 -0.721 -7.228 1.00 0.00 C ATOM 188 O ALA A 13 -2.457 0.129 -7.437 1.00 0.00 O ATOM 189 CB ALA A 13 -1.093 -1.588 -9.529 1.00 0.00 C ATOM 0 H ALA A 13 0.362 -2.954 -8.201 1.00 0.00 H new ATOM 0 HA ALA A 13 0.009 -0.057 -8.425 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -1.787 -0.873 -9.970 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -0.290 -1.798 -10.236 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -1.623 -2.512 -9.297 1.00 0.00 H new ATOM 195 N ASP A 14 -1.624 -1.427 -6.130 1.00 0.00 N ATOM 196 CA ASP A 14 -2.685 -1.196 -5.109 1.00 0.00 C ATOM 197 C ASP A 14 -2.347 0.025 -4.248 1.00 0.00 C ATOM 198 O ASP A 14 -3.163 0.497 -3.482 1.00 0.00 O ATOM 199 CB ASP A 14 -2.696 -2.463 -4.252 1.00 0.00 C ATOM 200 CG ASP A 14 -4.097 -2.676 -3.676 1.00 0.00 C ATOM 201 OD1 ASP A 14 -5.001 -2.939 -4.452 1.00 0.00 O ATOM 202 OD2 ASP A 14 -4.241 -2.572 -2.470 1.00 0.00 O ATOM 0 H ASP A 14 -0.945 -2.152 -5.896 1.00 0.00 H new ATOM 0 HA ASP A 14 -3.655 -1.001 -5.567 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.403 -3.324 -4.853 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -1.969 -2.375 -3.445 1.00 0.00 H new ATOM 207 N CYS A 15 -1.152 0.540 -4.359 1.00 0.00 N ATOM 208 CA CYS A 15 -0.781 1.728 -3.531 1.00 0.00 C ATOM 209 C CYS A 15 -0.872 3.005 -4.359 1.00 0.00 C ATOM 210 O CYS A 15 -1.241 2.994 -5.517 1.00 0.00 O ATOM 211 CB CYS A 15 0.675 1.531 -3.084 1.00 0.00 C ATOM 212 SG CYS A 15 1.077 -0.227 -2.915 1.00 0.00 S ATOM 0 H CYS A 15 -0.421 0.195 -4.981 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.457 1.818 -2.680 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.346 1.992 -3.809 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.837 2.037 -2.132 1.00 0.00 H new ATOM 217 N CYS A 16 -0.516 4.107 -3.765 1.00 0.00 N ATOM 218 CA CYS A 16 -0.551 5.404 -4.494 1.00 0.00 C ATOM 219 C CYS A 16 0.617 5.460 -5.486 1.00 0.00 C ATOM 220 O CYS A 16 1.282 4.471 -5.724 1.00 0.00 O ATOM 221 CB CYS A 16 -0.413 6.473 -3.401 1.00 0.00 C ATOM 222 SG CYS A 16 -1.980 6.654 -2.501 1.00 0.00 S ATOM 0 H CYS A 16 -0.199 4.166 -2.797 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.463 5.548 -5.073 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.382 6.196 -2.709 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.129 7.426 -3.848 1.00 0.00 H new ATOM 227 N LYS A 17 0.865 6.594 -6.079 1.00 0.00 N ATOM 228 CA LYS A 17 1.983 6.681 -7.068 1.00 0.00 C ATOM 229 C LYS A 17 3.328 6.884 -6.367 1.00 0.00 C ATOM 230 O LYS A 17 4.149 7.672 -6.794 1.00 0.00 O ATOM 231 CB LYS A 17 1.648 7.886 -7.947 1.00 0.00 C ATOM 232 CG LYS A 17 1.115 7.404 -9.298 1.00 0.00 C ATOM 233 CD LYS A 17 -0.089 8.255 -9.702 1.00 0.00 C ATOM 234 CE LYS A 17 0.376 9.678 -10.017 1.00 0.00 C ATOM 235 NZ LYS A 17 -0.727 10.273 -10.823 1.00 0.00 N ATOM 0 H LYS A 17 0.348 7.460 -5.926 1.00 0.00 H new ATOM 0 HA LYS A 17 2.077 5.763 -7.648 1.00 0.00 H new ATOM 0 HB2 LYS A 17 0.905 8.513 -7.454 1.00 0.00 H new ATOM 0 HB3 LYS A 17 2.536 8.500 -8.093 1.00 0.00 H new ATOM 0 HG2 LYS A 17 1.895 7.475 -10.056 1.00 0.00 H new ATOM 0 HG3 LYS A 17 0.828 6.355 -9.234 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -0.580 7.820 -10.573 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -0.824 8.271 -8.897 1.00 0.00 H new ATOM 0 HE2 LYS A 17 0.550 10.248 -9.104 1.00 0.00 H new ATOM 0 HE3 LYS A 17 1.313 9.673 -10.573 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -0.482 11.251 -11.078 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -0.865 9.714 -11.689 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -1.605 10.270 -10.265 1.00 0.00 H new ATOM 249 N HIS A 18 3.566 6.165 -5.310 1.00 0.00 N ATOM 250 CA HIS A 18 4.868 6.295 -4.587 1.00 0.00 C ATOM 251 C HIS A 18 5.106 5.068 -3.705 1.00 0.00 C ATOM 252 O HIS A 18 6.221 4.613 -3.545 1.00 0.00 O ATOM 253 CB HIS A 18 4.737 7.551 -3.721 1.00 0.00 C ATOM 254 CG HIS A 18 4.819 8.775 -4.592 1.00 0.00 C ATOM 255 ND1 HIS A 18 5.917 9.037 -5.398 1.00 0.00 N ATOM 256 CD2 HIS A 18 3.949 9.818 -4.795 1.00 0.00 C ATOM 257 CE1 HIS A 18 5.680 10.194 -6.043 1.00 0.00 C ATOM 258 NE2 HIS A 18 4.495 10.712 -5.711 1.00 0.00 N ATOM 0 H HIS A 18 2.915 5.489 -4.910 1.00 0.00 H new ATOM 0 HA HIS A 18 5.708 6.367 -5.278 1.00 0.00 H new ATOM 0 HB2 HIS A 18 3.789 7.537 -3.184 1.00 0.00 H new ATOM 0 HB3 HIS A 18 5.528 7.572 -2.971 1.00 0.00 H new ATOM 0 HD2 HIS A 18 2.987 9.928 -4.316 1.00 0.00 H new ATOM 0 HE1 HIS A 18 6.365 10.648 -6.744 1.00 0.00 H new ATOM 0 HE2 HIS A 18 4.079 11.577 -6.055 1.00 0.00 H new ATOM 266 N LEU A 19 4.067 4.540 -3.121 1.00 0.00 N ATOM 267 CA LEU A 19 4.230 3.353 -2.234 1.00 0.00 C ATOM 268 C LEU A 19 4.318 2.066 -3.055 1.00 0.00 C ATOM 269 O LEU A 19 3.647 1.903 -4.055 1.00 0.00 O ATOM 270 CB LEU A 19 2.983 3.352 -1.354 1.00 0.00 C ATOM 271 CG LEU A 19 3.001 4.596 -0.471 1.00 0.00 C ATOM 272 CD1 LEU A 19 1.749 5.433 -0.737 1.00 0.00 C ATOM 273 CD2 LEU A 19 3.035 4.178 0.998 1.00 0.00 C ATOM 0 H LEU A 19 3.110 4.879 -3.219 1.00 0.00 H new ATOM 0 HA LEU A 19 5.148 3.402 -1.648 1.00 0.00 H new ATOM 0 HB2 LEU A 19 2.085 3.341 -1.972 1.00 0.00 H new ATOM 0 HB3 LEU A 19 2.957 2.453 -0.738 1.00 0.00 H new ATOM 0 HG LEU A 19 3.886 5.189 -0.700 1.00 0.00 H new ATOM 0 HD11 LEU A 19 1.764 6.321 -0.105 1.00 0.00 H new ATOM 0 HD12 LEU A 19 1.728 5.733 -1.785 1.00 0.00 H new ATOM 0 HD13 LEU A 19 0.861 4.842 -0.511 1.00 0.00 H new ATOM 0 HD21 LEU A 19 3.048 5.067 1.629 1.00 0.00 H new ATOM 0 HD22 LEU A 19 2.151 3.583 1.227 1.00 0.00 H new ATOM 0 HD23 LEU A 19 3.930 3.586 1.187 1.00 0.00 H new ATOM 285 N ALA A 20 5.145 1.151 -2.633 1.00 0.00 N ATOM 286 CA ALA A 20 5.291 -0.131 -3.372 1.00 0.00 C ATOM 287 C ALA A 20 4.809 -1.293 -2.497 1.00 0.00 C ATOM 288 O ALA A 20 5.417 -1.626 -1.499 1.00 0.00 O ATOM 289 CB ALA A 20 6.790 -0.246 -3.657 1.00 0.00 C ATOM 0 H ALA A 20 5.730 1.238 -1.802 1.00 0.00 H new ATOM 0 HA ALA A 20 4.702 -0.161 -4.289 1.00 0.00 H new ATOM 0 HB1 ALA A 20 6.987 -1.169 -4.202 1.00 0.00 H new ATOM 0 HB2 ALA A 20 7.113 0.605 -4.256 1.00 0.00 H new ATOM 0 HB3 ALA A 20 7.340 -0.257 -2.716 1.00 0.00 H new ATOM 295 N CYS A 21 3.713 -1.901 -2.859 1.00 0.00 N ATOM 296 CA CYS A 21 3.177 -3.030 -2.052 1.00 0.00 C ATOM 297 C CYS A 21 4.228 -4.132 -1.902 1.00 0.00 C ATOM 298 O CYS A 21 4.554 -4.825 -2.844 1.00 0.00 O ATOM 299 CB CYS A 21 1.972 -3.541 -2.841 1.00 0.00 C ATOM 300 SG CYS A 21 1.115 -4.819 -1.885 1.00 0.00 S ATOM 0 H CYS A 21 3.163 -1.662 -3.684 1.00 0.00 H new ATOM 0 HA CYS A 21 2.905 -2.720 -1.043 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.291 -2.718 -3.058 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.298 -3.947 -3.799 1.00 0.00 H new ATOM 305 N ARG A 22 4.754 -4.304 -0.721 1.00 0.00 N ATOM 306 CA ARG A 22 5.775 -5.366 -0.507 1.00 0.00 C ATOM 307 C ARG A 22 5.084 -6.709 -0.251 1.00 0.00 C ATOM 308 O ARG A 22 4.222 -6.821 0.601 1.00 0.00 O ATOM 309 CB ARG A 22 6.557 -4.921 0.728 1.00 0.00 C ATOM 310 CG ARG A 22 7.511 -3.786 0.350 1.00 0.00 C ATOM 311 CD ARG A 22 8.957 -4.287 0.421 1.00 0.00 C ATOM 312 NE ARG A 22 9.379 -4.442 -0.999 1.00 0.00 N ATOM 313 CZ ARG A 22 10.487 -3.893 -1.415 1.00 0.00 C ATOM 314 NH1 ARG A 22 10.554 -2.600 -1.578 1.00 0.00 N ATOM 315 NH2 ARG A 22 11.529 -4.637 -1.669 1.00 0.00 N ATOM 0 H ARG A 22 4.520 -3.754 0.106 1.00 0.00 H new ATOM 0 HA ARG A 22 6.425 -5.499 -1.372 1.00 0.00 H new ATOM 0 HB2 ARG A 22 5.870 -4.588 1.506 1.00 0.00 H new ATOM 0 HB3 ARG A 22 7.119 -5.761 1.137 1.00 0.00 H new ATOM 0 HG2 ARG A 22 7.288 -3.429 -0.655 1.00 0.00 H new ATOM 0 HG3 ARG A 22 7.374 -2.942 1.026 1.00 0.00 H new ATOM 0 HD2 ARG A 22 9.595 -3.578 0.948 1.00 0.00 H new ATOM 0 HD3 ARG A 22 9.021 -5.233 0.958 1.00 0.00 H new ATOM 0 HE ARG A 22 8.801 -4.978 -1.647 1.00 0.00 H new ATOM 0 HH11 ARG A 22 9.740 -2.018 -1.380 1.00 0.00 H new ATOM 0 HH12 ARG A 22 11.420 -2.171 -1.903 1.00 0.00 H new ATOM 0 HH21 ARG A 22 11.477 -5.648 -1.542 1.00 0.00 H new ATOM 0 HH22 ARG A 22 12.395 -4.208 -1.994 1.00 0.00 H new ATOM 329 N SER A 23 5.452 -7.722 -0.989 1.00 0.00 N ATOM 330 CA SER A 23 4.822 -9.055 -0.805 1.00 0.00 C ATOM 331 C SER A 23 5.129 -9.609 0.589 1.00 0.00 C ATOM 332 O SER A 23 4.393 -10.419 1.119 1.00 0.00 O ATOM 333 CB SER A 23 5.447 -9.939 -1.882 1.00 0.00 C ATOM 334 OG SER A 23 5.063 -11.290 -1.664 1.00 0.00 O ATOM 0 H SER A 23 6.167 -7.680 -1.715 1.00 0.00 H new ATOM 0 HA SER A 23 3.736 -9.009 -0.890 1.00 0.00 H new ATOM 0 HB2 SER A 23 5.123 -9.612 -2.870 1.00 0.00 H new ATOM 0 HB3 SER A 23 6.533 -9.849 -1.857 1.00 0.00 H new ATOM 0 HG SER A 23 5.462 -11.859 -2.355 1.00 0.00 H new ATOM 340 N ASP A 24 6.205 -9.180 1.190 1.00 0.00 N ATOM 341 CA ASP A 24 6.549 -9.686 2.550 1.00 0.00 C ATOM 342 C ASP A 24 5.703 -8.962 3.598 1.00 0.00 C ATOM 343 O ASP A 24 6.196 -8.160 4.365 1.00 0.00 O ATOM 344 CB ASP A 24 8.032 -9.361 2.734 1.00 0.00 C ATOM 345 CG ASP A 24 8.561 -10.079 3.977 1.00 0.00 C ATOM 346 OD1 ASP A 24 8.336 -9.578 5.066 1.00 0.00 O ATOM 347 OD2 ASP A 24 9.182 -11.117 3.818 1.00 0.00 O ATOM 0 H ASP A 24 6.860 -8.502 0.800 1.00 0.00 H new ATOM 0 HA ASP A 24 6.356 -10.753 2.661 1.00 0.00 H new ATOM 0 HB2 ASP A 24 8.595 -9.672 1.854 1.00 0.00 H new ATOM 0 HB3 ASP A 24 8.169 -8.285 2.837 1.00 0.00 H new ATOM 352 N GLY A 25 4.429 -9.236 3.622 1.00 0.00 N ATOM 353 CA GLY A 25 3.535 -8.565 4.605 1.00 0.00 C ATOM 354 C GLY A 25 2.390 -7.882 3.856 1.00 0.00 C ATOM 355 O GLY A 25 1.515 -7.285 4.451 1.00 0.00 O ATOM 0 H GLY A 25 3.967 -9.899 3.000 1.00 0.00 H new ATOM 0 HA2 GLY A 25 3.140 -9.294 5.312 1.00 0.00 H new ATOM 0 HA3 GLY A 25 4.096 -7.831 5.184 1.00 0.00 H new ATOM 359 N LYS A 26 2.388 -7.964 2.551 1.00 0.00 N ATOM 360 CA LYS A 26 1.299 -7.319 1.764 1.00 0.00 C ATOM 361 C LYS A 26 1.031 -5.912 2.299 1.00 0.00 C ATOM 362 O LYS A 26 -0.045 -5.616 2.781 1.00 0.00 O ATOM 363 CB LYS A 26 0.080 -8.216 1.969 1.00 0.00 C ATOM 364 CG LYS A 26 0.149 -9.399 1.004 1.00 0.00 C ATOM 365 CD LYS A 26 0.093 -10.706 1.795 1.00 0.00 C ATOM 366 CE LYS A 26 -1.262 -10.817 2.499 1.00 0.00 C ATOM 367 NZ LYS A 26 -2.123 -11.579 1.552 1.00 0.00 N ATOM 0 H LYS A 26 3.094 -8.450 1.998 1.00 0.00 H new ATOM 0 HA LYS A 26 1.552 -7.215 0.709 1.00 0.00 H new ATOM 0 HB2 LYS A 26 0.048 -8.574 2.998 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -0.835 -7.648 1.800 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -0.679 -9.354 0.297 1.00 0.00 H new ATOM 0 HG3 LYS A 26 1.069 -9.353 0.421 1.00 0.00 H new ATOM 0 HD2 LYS A 26 0.239 -11.555 1.127 1.00 0.00 H new ATOM 0 HD3 LYS A 26 0.899 -10.735 2.528 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -1.170 -11.335 3.454 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -1.680 -9.833 2.709 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -3.071 -11.697 1.963 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -2.197 -11.059 0.655 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -1.703 -12.514 1.376 1.00 0.00 H new ATOM 381 N TYR A 27 2.000 -5.042 2.219 1.00 0.00 N ATOM 382 CA TYR A 27 1.791 -3.655 2.728 1.00 0.00 C ATOM 383 C TYR A 27 2.440 -2.636 1.784 1.00 0.00 C ATOM 384 O TYR A 27 3.533 -2.836 1.294 1.00 0.00 O ATOM 385 CB TYR A 27 2.453 -3.635 4.106 1.00 0.00 C ATOM 386 CG TYR A 27 3.954 -3.710 3.960 1.00 0.00 C ATOM 387 CD1 TYR A 27 4.588 -4.956 3.895 1.00 0.00 C ATOM 388 CD2 TYR A 27 4.710 -2.534 3.899 1.00 0.00 C ATOM 389 CE1 TYR A 27 5.981 -5.026 3.769 1.00 0.00 C ATOM 390 CE2 TYR A 27 6.103 -2.603 3.770 1.00 0.00 C ATOM 391 CZ TYR A 27 6.738 -3.850 3.706 1.00 0.00 C ATOM 392 OH TYR A 27 8.111 -3.920 3.582 1.00 0.00 O ATOM 0 H TYR A 27 2.922 -5.229 1.826 1.00 0.00 H new ATOM 0 HA TYR A 27 0.736 -3.388 2.787 1.00 0.00 H new ATOM 0 HB2 TYR A 27 2.176 -2.725 4.638 1.00 0.00 H new ATOM 0 HB3 TYR A 27 2.095 -4.474 4.702 1.00 0.00 H new ATOM 0 HD1 TYR A 27 4.003 -5.863 3.942 1.00 0.00 H new ATOM 0 HD2 TYR A 27 4.219 -1.573 3.951 1.00 0.00 H new ATOM 0 HE1 TYR A 27 6.471 -5.987 3.720 1.00 0.00 H new ATOM 0 HE2 TYR A 27 6.687 -1.696 3.720 1.00 0.00 H new ATOM 0 HH TYR A 27 8.483 -3.014 3.551 1.00 0.00 H new ATOM 402 N CYS A 28 1.760 -1.553 1.512 1.00 0.00 N ATOM 403 CA CYS A 28 2.321 -0.529 0.580 1.00 0.00 C ATOM 404 C CYS A 28 3.288 0.418 1.294 1.00 0.00 C ATOM 405 O CYS A 28 2.955 1.045 2.278 1.00 0.00 O ATOM 406 CB CYS A 28 1.107 0.250 0.076 1.00 0.00 C ATOM 407 SG CYS A 28 0.232 -0.738 -1.158 1.00 0.00 S ATOM 0 H CYS A 28 0.840 -1.333 1.895 1.00 0.00 H new ATOM 0 HA CYS A 28 2.889 -0.997 -0.224 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.442 0.487 0.907 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.424 1.198 -0.359 1.00 0.00 H new ATOM 412 N ALA A 29 4.478 0.542 0.779 1.00 0.00 N ATOM 413 CA ALA A 29 5.480 1.464 1.388 1.00 0.00 C ATOM 414 C ALA A 29 6.362 2.030 0.271 1.00 0.00 C ATOM 415 O ALA A 29 6.942 1.288 -0.496 1.00 0.00 O ATOM 416 CB ALA A 29 6.298 0.598 2.348 1.00 0.00 C ATOM 0 H ALA A 29 4.804 0.039 -0.046 1.00 0.00 H new ATOM 0 HA ALA A 29 5.027 2.304 1.914 1.00 0.00 H new ATOM 0 HB1 ALA A 29 7.057 1.211 2.834 1.00 0.00 H new ATOM 0 HB2 ALA A 29 5.639 0.170 3.103 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.781 -0.205 1.792 1.00 0.00 H new ATOM 422 N TRP A 30 6.457 3.328 0.147 1.00 0.00 N ATOM 423 CA TRP A 30 7.290 3.888 -0.958 1.00 0.00 C ATOM 424 C TRP A 30 8.772 3.827 -0.598 1.00 0.00 C ATOM 425 O TRP A 30 9.141 3.557 0.528 1.00 0.00 O ATOM 426 CB TRP A 30 6.818 5.337 -1.159 1.00 0.00 C ATOM 427 CG TRP A 30 6.923 6.117 0.114 1.00 0.00 C ATOM 428 CD1 TRP A 30 8.009 6.156 0.916 1.00 0.00 C ATOM 429 CD2 TRP A 30 5.930 6.991 0.729 1.00 0.00 C ATOM 430 NE1 TRP A 30 7.741 6.977 1.991 1.00 0.00 N ATOM 431 CE2 TRP A 30 6.474 7.519 1.922 1.00 0.00 C ATOM 432 CE3 TRP A 30 4.619 7.370 0.376 1.00 0.00 C ATOM 433 CZ2 TRP A 30 5.751 8.390 2.736 1.00 0.00 C ATOM 434 CZ3 TRP A 30 3.889 8.248 1.192 1.00 0.00 C ATOM 435 CH2 TRP A 30 4.453 8.757 2.370 1.00 0.00 C ATOM 0 H TRP A 30 6.003 4.014 0.751 1.00 0.00 H new ATOM 0 HA TRP A 30 7.175 3.314 -1.878 1.00 0.00 H new ATOM 0 HB2 TRP A 30 7.419 5.815 -1.933 1.00 0.00 H new ATOM 0 HB3 TRP A 30 5.786 5.342 -1.508 1.00 0.00 H new ATOM 0 HD1 TRP A 30 8.936 5.630 0.743 1.00 0.00 H new ATOM 0 HE1 TRP A 30 8.401 7.162 2.747 1.00 0.00 H new ATOM 0 HE3 TRP A 30 4.173 6.982 -0.528 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 6.191 8.778 3.643 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 2.886 8.533 0.910 1.00 0.00 H new ATOM 0 HH2 TRP A 30 3.885 9.432 2.994 1.00 0.00 H new ATOM 446 N ASP A 31 9.627 4.060 -1.553 1.00 0.00 N ATOM 447 CA ASP A 31 11.088 4.003 -1.277 1.00 0.00 C ATOM 448 C ASP A 31 11.675 5.416 -1.225 1.00 0.00 C ATOM 449 O ASP A 31 12.862 5.600 -1.049 1.00 0.00 O ATOM 450 CB ASP A 31 11.674 3.213 -2.449 1.00 0.00 C ATOM 451 CG ASP A 31 11.756 1.733 -2.075 1.00 0.00 C ATOM 452 OD1 ASP A 31 12.757 1.343 -1.495 1.00 0.00 O ATOM 453 OD2 ASP A 31 10.817 1.013 -2.374 1.00 0.00 O ATOM 0 H ASP A 31 9.376 4.288 -2.515 1.00 0.00 H new ATOM 0 HA ASP A 31 11.313 3.538 -0.317 1.00 0.00 H new ATOM 0 HB2 ASP A 31 11.052 3.341 -3.335 1.00 0.00 H new ATOM 0 HB3 ASP A 31 12.665 3.592 -2.698 1.00 0.00 H new ATOM 458 N GLY A 32 10.850 6.416 -1.376 1.00 0.00 N ATOM 459 CA GLY A 32 11.357 7.818 -1.333 1.00 0.00 C ATOM 460 C GLY A 32 12.381 8.027 -2.451 1.00 0.00 C ATOM 461 O GLY A 32 12.291 7.432 -3.507 1.00 0.00 O ATOM 0 H GLY A 32 9.846 6.323 -1.527 1.00 0.00 H new ATOM 0 HA2 GLY A 32 10.530 8.518 -1.448 1.00 0.00 H new ATOM 0 HA3 GLY A 32 11.814 8.021 -0.365 1.00 0.00 H new ATOM 465 N THR A 33 13.352 8.870 -2.230 1.00 0.00 N ATOM 466 CA THR A 33 14.378 9.119 -3.281 1.00 0.00 C ATOM 467 C THR A 33 15.472 8.048 -3.220 1.00 0.00 C ATOM 468 O THR A 33 15.355 6.996 -3.816 1.00 0.00 O ATOM 469 CB THR A 33 14.952 10.497 -2.948 1.00 0.00 C ATOM 470 OG1 THR A 33 15.329 10.530 -1.579 1.00 0.00 O ATOM 471 CG2 THR A 33 13.897 11.570 -3.216 1.00 0.00 C ATOM 0 H THR A 33 13.479 9.397 -1.366 1.00 0.00 H new ATOM 0 HA THR A 33 13.960 9.083 -4.287 1.00 0.00 H new ATOM 0 HB THR A 33 15.825 10.689 -3.571 1.00 0.00 H new ATOM 0 HG1 THR A 33 15.699 11.411 -1.363 1.00 0.00 H new ATOM 0 HG21 THR A 33 14.308 12.551 -2.978 1.00 0.00 H new ATOM 0 HG22 THR A 33 13.609 11.542 -4.267 1.00 0.00 H new ATOM 0 HG23 THR A 33 13.021 11.383 -2.594 1.00 0.00 H new ATOM 479 N PHE A 34 16.533 8.304 -2.504 1.00 0.00 N ATOM 480 CA PHE A 34 17.629 7.297 -2.408 1.00 0.00 C ATOM 481 C PHE A 34 17.964 6.743 -3.795 1.00 0.00 C ATOM 482 CB PHE A 34 17.073 6.193 -1.507 1.00 0.00 C ATOM 483 CG PHE A 34 18.165 5.202 -1.190 1.00 0.00 C ATOM 484 CD1 PHE A 34 19.465 5.652 -0.922 1.00 0.00 C ATOM 485 CD2 PHE A 34 17.881 3.832 -1.163 1.00 0.00 C ATOM 486 CE1 PHE A 34 20.477 4.731 -0.628 1.00 0.00 C ATOM 487 CE2 PHE A 34 18.894 2.912 -0.869 1.00 0.00 C ATOM 488 CZ PHE A 34 20.192 3.361 -0.601 1.00 0.00 C ATOM 0 H PHE A 34 16.689 9.166 -1.982 1.00 0.00 H new ATOM 0 HA PHE A 34 18.549 7.724 -2.009 1.00 0.00 H new ATOM 0 HB2 PHE A 34 16.681 6.624 -0.586 1.00 0.00 H new ATOM 0 HB3 PHE A 34 16.243 5.689 -2.002 1.00 0.00 H new ATOM 0 HD1 PHE A 34 19.686 6.709 -0.942 1.00 0.00 H new ATOM 0 HD2 PHE A 34 16.879 3.484 -1.369 1.00 0.00 H new ATOM 0 HE1 PHE A 34 21.479 5.078 -0.422 1.00 0.00 H new ATOM 0 HE2 PHE A 34 18.674 1.855 -0.849 1.00 0.00 H new ATOM 0 HZ PHE A 34 20.973 2.651 -0.373 1.00 0.00 H new TER 498 PHE A 34