USER MOD reduce.3.24.130724 H: found=0, std=0, add=261, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 261 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 GLU N :NH3+ 154:sc= 0.00422 (180deg=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 -119:sc= -0.108! USER MOD Single : A 12 THR OG1 : rot -11:sc= 0.643 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= -0.148 X(o=-0.15,f=-0.036) USER MOD Single : A 22 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0343) 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 USER MOD Single : A 35 SER OG : rot -59:sc= 0.0575 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -9.341 3.876 -8.010 1.00 0.00 N ATOM 2 CA GLU A 1 -9.288 3.102 -6.741 1.00 0.00 C ATOM 3 C GLU A 1 -8.194 3.632 -5.821 1.00 0.00 C ATOM 4 O GLU A 1 -7.514 4.606 -6.146 1.00 0.00 O ATOM 5 CB GLU A 1 -9.031 1.629 -7.072 1.00 0.00 C ATOM 6 CG GLU A 1 -10.151 0.702 -6.625 1.00 0.00 C ATOM 7 CD GLU A 1 -9.775 -0.121 -5.408 1.00 0.00 C ATOM 8 OE1 GLU A 1 -9.791 0.434 -4.289 1.00 0.00 O ATOM 9 OE2 GLU A 1 -9.466 -1.319 -5.574 1.00 0.00 O ATOM 0 H1 GLU A 1 -9.738 3.280 -8.764 1.00 0.00 H new ATOM 0 H2 GLU A 1 -9.942 4.715 -7.880 1.00 0.00 H new ATOM 0 H3 GLU A 1 -8.381 4.175 -8.274 1.00 0.00 H new ATOM 0 HA GLU A 1 -10.239 3.207 -6.219 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -8.892 1.526 -8.148 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -8.100 1.316 -6.599 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -11.039 1.293 -6.399 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -10.413 0.033 -7.445 1.00 0.00 H new ATOM 18 N CYS A 2 -8.029 2.986 -4.671 1.00 0.00 N ATOM 19 CA CYS A 2 -7.018 3.395 -3.704 1.00 0.00 C ATOM 20 C CYS A 2 -7.254 2.724 -2.365 1.00 0.00 C ATOM 21 O CYS A 2 -8.037 3.181 -1.531 1.00 0.00 O ATOM 22 CB CYS A 2 -6.987 4.934 -3.589 1.00 0.00 C ATOM 23 SG CYS A 2 -7.144 5.648 -1.906 1.00 0.00 S ATOM 0 H CYS A 2 -8.582 2.178 -4.387 1.00 0.00 H new ATOM 0 HA CYS A 2 -6.037 3.071 -4.052 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -6.050 5.287 -4.020 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -7.792 5.336 -4.204 1.00 0.00 H new ATOM 28 N ARG A 3 -6.561 1.623 -2.176 1.00 0.00 N ATOM 29 CA ARG A 3 -6.652 0.868 -0.955 1.00 0.00 C ATOM 30 C ARG A 3 -5.745 1.482 0.084 1.00 0.00 C ATOM 31 O ARG A 3 -4.547 1.205 0.142 1.00 0.00 O ATOM 32 CB ARG A 3 -6.300 -0.600 -1.209 1.00 0.00 C ATOM 33 CG ARG A 3 -7.506 -1.538 -1.288 1.00 0.00 C ATOM 34 CD ARG A 3 -8.830 -0.785 -1.215 1.00 0.00 C ATOM 35 NE ARG A 3 -9.958 -1.597 -1.667 1.00 0.00 N ATOM 36 CZ ARG A 3 -10.481 -2.591 -0.958 1.00 0.00 C ATOM 37 NH1 ARG A 3 -9.983 -2.894 0.232 1.00 0.00 N ATOM 38 NH2 ARG A 3 -11.507 -3.282 -1.439 1.00 0.00 N ATOM 0 H ARG A 3 -5.921 1.230 -2.866 1.00 0.00 H new ATOM 0 HA ARG A 3 -7.675 0.899 -0.581 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -5.740 -0.670 -2.141 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -5.639 -0.945 -0.414 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -7.463 -2.104 -2.219 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -7.456 -2.260 -0.473 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -9.006 -0.463 -0.189 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -8.767 0.116 -1.825 1.00 0.00 H new ATOM 0 HE ARG A 3 -10.367 -1.389 -2.578 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -9.196 -2.363 0.606 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -10.387 -3.658 0.774 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -11.894 -3.050 -2.354 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -11.908 -4.045 -0.894 1.00 0.00 H new ATOM 52 N TYR A 4 -6.348 2.331 0.892 1.00 0.00 N ATOM 53 CA TYR A 4 -5.635 3.029 1.948 1.00 0.00 C ATOM 54 C TYR A 4 -4.889 2.027 2.822 1.00 0.00 C ATOM 55 O TYR A 4 -4.689 0.876 2.433 1.00 0.00 O ATOM 56 CB TYR A 4 -6.614 3.837 2.803 1.00 0.00 C ATOM 57 CG TYR A 4 -6.170 5.260 3.070 1.00 0.00 C ATOM 58 CD1 TYR A 4 -6.307 6.244 2.099 1.00 0.00 C ATOM 59 CD2 TYR A 4 -5.617 5.618 4.294 1.00 0.00 C ATOM 60 CE1 TYR A 4 -5.906 7.545 2.340 1.00 0.00 C ATOM 61 CE2 TYR A 4 -5.213 6.915 4.542 1.00 0.00 C ATOM 62 CZ TYR A 4 -5.358 7.875 3.563 1.00 0.00 C ATOM 63 OH TYR A 4 -4.958 9.170 3.807 1.00 0.00 O ATOM 0 H TYR A 4 -7.341 2.557 0.837 1.00 0.00 H new ATOM 0 HA TYR A 4 -4.917 3.712 1.494 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -7.584 3.857 2.306 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -6.755 3.327 3.756 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -6.734 5.989 1.140 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -5.501 4.869 5.064 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -6.021 8.299 1.575 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -4.785 7.176 5.499 1.00 0.00 H new ATOM 0 HH TYR A 4 -4.595 9.235 4.715 1.00 0.00 H new ATOM 73 N LEU A 5 -4.491 2.463 4.004 1.00 0.00 N ATOM 74 CA LEU A 5 -3.776 1.594 4.934 1.00 0.00 C ATOM 75 C LEU A 5 -4.569 0.318 5.212 1.00 0.00 C ATOM 76 O LEU A 5 -5.743 0.371 5.580 1.00 0.00 O ATOM 77 CB LEU A 5 -3.494 2.331 6.244 1.00 0.00 C ATOM 78 CG LEU A 5 -2.051 2.230 6.741 1.00 0.00 C ATOM 79 CD1 LEU A 5 -1.446 0.891 6.348 1.00 0.00 C ATOM 80 CD2 LEU A 5 -1.217 3.378 6.192 1.00 0.00 C ATOM 0 H LEU A 5 -4.648 3.411 4.346 1.00 0.00 H new ATOM 0 HA LEU A 5 -2.828 1.316 4.473 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -3.745 3.384 6.113 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -4.157 1.938 7.015 1.00 0.00 H new ATOM 0 HG LEU A 5 -2.054 2.299 7.829 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -0.419 0.836 6.709 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -2.030 0.084 6.790 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -1.454 0.792 5.262 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -0.193 3.290 6.556 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -1.220 3.341 5.103 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -1.640 4.326 6.524 1.00 0.00 H new ATOM 92 N PHE A 6 -3.909 -0.825 5.039 1.00 0.00 N ATOM 93 CA PHE A 6 -4.529 -2.128 5.275 1.00 0.00 C ATOM 94 C PHE A 6 -5.595 -2.456 4.233 1.00 0.00 C ATOM 95 O PHE A 6 -6.522 -3.217 4.507 1.00 0.00 O ATOM 96 CB PHE A 6 -5.145 -2.180 6.675 1.00 0.00 C ATOM 97 CG PHE A 6 -4.133 -2.335 7.774 1.00 0.00 C ATOM 98 CD1 PHE A 6 -3.695 -3.593 8.156 1.00 0.00 C ATOM 99 CD2 PHE A 6 -3.623 -1.225 8.426 1.00 0.00 C ATOM 100 CE1 PHE A 6 -2.767 -3.740 9.170 1.00 0.00 C ATOM 101 CE2 PHE A 6 -2.696 -1.365 9.440 1.00 0.00 C ATOM 102 CZ PHE A 6 -2.267 -2.624 9.812 1.00 0.00 C ATOM 0 H PHE A 6 -2.937 -0.875 4.734 1.00 0.00 H new ATOM 0 HA PHE A 6 -3.741 -2.876 5.193 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -5.716 -1.267 6.845 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -5.849 -3.010 6.722 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -4.083 -4.468 7.656 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -3.954 -0.238 8.138 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -2.434 -4.726 9.460 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -2.307 -0.491 9.941 1.00 0.00 H new ATOM 0 HZ PHE A 6 -1.541 -2.736 10.604 1.00 0.00 H new ATOM 112 N GLY A 7 -5.463 -1.893 3.037 1.00 0.00 N ATOM 113 CA GLY A 7 -6.432 -2.161 1.990 1.00 0.00 C ATOM 114 C GLY A 7 -5.958 -3.231 1.022 1.00 0.00 C ATOM 115 O GLY A 7 -5.136 -2.961 0.150 1.00 0.00 O ATOM 0 H GLY A 7 -4.708 -1.260 2.774 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -7.373 -2.475 2.442 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.633 -1.241 1.441 1.00 0.00 H new ATOM 119 N GLY A 8 -6.480 -4.447 1.174 1.00 0.00 N ATOM 120 CA GLY A 8 -6.093 -5.542 0.297 1.00 0.00 C ATOM 121 C GLY A 8 -5.774 -5.079 -1.112 1.00 0.00 C ATOM 122 O GLY A 8 -6.620 -4.489 -1.783 1.00 0.00 O ATOM 0 H GLY A 8 -7.164 -4.694 1.889 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.222 -6.046 0.715 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.899 -6.275 0.260 1.00 0.00 H new ATOM 126 N CYS A 9 -4.548 -5.341 -1.559 1.00 0.00 N ATOM 127 CA CYS A 9 -4.119 -4.938 -2.896 1.00 0.00 C ATOM 128 C CYS A 9 -3.512 -6.109 -3.660 1.00 0.00 C ATOM 129 O CYS A 9 -2.843 -6.965 -3.080 1.00 0.00 O ATOM 130 CB CYS A 9 -3.096 -3.804 -2.802 1.00 0.00 C ATOM 131 SG CYS A 9 -1.776 -4.093 -1.578 1.00 0.00 S ATOM 0 H CYS A 9 -3.836 -5.829 -1.016 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.000 -4.593 -3.438 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.642 -3.656 -3.782 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.616 -2.880 -2.549 1.00 0.00 H new ATOM 136 N LYS A 10 -3.736 -6.130 -4.972 1.00 0.00 N ATOM 137 CA LYS A 10 -3.196 -7.185 -5.822 1.00 0.00 C ATOM 138 C LYS A 10 -1.806 -6.803 -6.309 1.00 0.00 C ATOM 139 O LYS A 10 -0.990 -7.658 -6.651 1.00 0.00 O ATOM 140 CB LYS A 10 -4.122 -7.440 -7.013 1.00 0.00 C ATOM 141 CG LYS A 10 -4.458 -8.908 -7.216 1.00 0.00 C ATOM 142 CD LYS A 10 -5.186 -9.480 -6.011 1.00 0.00 C ATOM 143 CE LYS A 10 -6.509 -10.113 -6.407 1.00 0.00 C ATOM 144 NZ LYS A 10 -6.839 -11.289 -5.558 1.00 0.00 N ATOM 0 H LYS A 10 -4.287 -5.429 -5.468 1.00 0.00 H new ATOM 0 HA LYS A 10 -3.126 -8.102 -5.237 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -5.046 -6.880 -6.871 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.652 -7.055 -7.918 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -5.078 -9.022 -8.106 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -3.542 -9.472 -7.391 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -4.556 -10.225 -5.525 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -5.364 -8.689 -5.283 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -7.304 -9.372 -6.326 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -6.466 -10.421 -7.452 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -7.749 -11.691 -5.861 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -6.093 -12.007 -5.655 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -6.906 -10.992 -4.564 1.00 0.00 H new ATOM 158 N THR A 11 -1.551 -5.506 -6.316 1.00 0.00 N ATOM 159 CA THR A 11 -0.266 -4.965 -6.734 1.00 0.00 C ATOM 160 C THR A 11 -0.012 -3.638 -6.049 1.00 0.00 C ATOM 161 O THR A 11 -0.810 -3.185 -5.231 1.00 0.00 O ATOM 162 CB THR A 11 -0.209 -4.773 -8.253 1.00 0.00 C ATOM 163 OG1 THR A 11 0.183 -3.452 -8.583 1.00 0.00 O ATOM 164 CG2 THR A 11 -1.526 -5.034 -8.943 1.00 0.00 C ATOM 0 H THR A 11 -2.228 -4.797 -6.032 1.00 0.00 H new ATOM 0 HA THR A 11 0.505 -5.681 -6.448 1.00 0.00 H new ATOM 0 HB THR A 11 0.521 -5.504 -8.601 1.00 0.00 H new ATOM 0 HG1 THR A 11 -0.530 -3.018 -9.096 1.00 0.00 H new ATOM 0 HG21 THR A 11 -1.412 -4.879 -10.016 1.00 0.00 H new ATOM 0 HG22 THR A 11 -1.837 -6.062 -8.756 1.00 0.00 H new ATOM 0 HG23 THR A 11 -2.281 -4.350 -8.556 1.00 0.00 H new ATOM 172 N THR A 12 1.094 -3.009 -6.404 1.00 0.00 N ATOM 173 CA THR A 12 1.444 -1.719 -5.835 1.00 0.00 C ATOM 174 C THR A 12 0.505 -0.636 -6.358 1.00 0.00 C ATOM 175 O THR A 12 0.228 0.346 -5.671 1.00 0.00 O ATOM 176 CB THR A 12 2.890 -1.360 -6.169 1.00 0.00 C ATOM 177 OG1 THR A 12 3.790 -2.064 -5.333 1.00 0.00 O ATOM 178 CG2 THR A 12 3.179 0.115 -6.015 1.00 0.00 C ATOM 0 H THR A 12 1.765 -3.369 -7.083 1.00 0.00 H new ATOM 0 HA THR A 12 1.341 -1.784 -4.752 1.00 0.00 H new ATOM 0 HB THR A 12 3.028 -1.640 -7.214 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.294 -2.488 -4.602 1.00 0.00 H new ATOM 0 HG21 THR A 12 4.222 0.310 -6.266 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.533 0.684 -6.683 1.00 0.00 H new ATOM 0 HG23 THR A 12 2.991 0.417 -4.985 1.00 0.00 H new ATOM 186 N SER A 13 0.025 -0.826 -7.581 1.00 0.00 N ATOM 187 CA SER A 13 -0.876 0.126 -8.207 1.00 0.00 C ATOM 188 C SER A 13 -2.311 -0.078 -7.735 1.00 0.00 C ATOM 189 O SER A 13 -3.239 0.538 -8.261 1.00 0.00 O ATOM 190 CB SER A 13 -0.805 0.002 -9.729 1.00 0.00 C ATOM 191 OG SER A 13 0.503 -0.342 -10.153 1.00 0.00 O ATOM 0 H SER A 13 0.248 -1.636 -8.159 1.00 0.00 H new ATOM 0 HA SER A 13 -0.560 1.127 -7.914 1.00 0.00 H new ATOM 0 HB2 SER A 13 -1.512 -0.755 -10.068 1.00 0.00 H new ATOM 0 HB3 SER A 13 -1.103 0.945 -10.188 1.00 0.00 H new ATOM 0 HG SER A 13 0.521 -0.417 -11.130 1.00 0.00 H new ATOM 197 N ASP A 14 -2.493 -0.945 -6.745 1.00 0.00 N ATOM 198 CA ASP A 14 -3.821 -1.228 -6.214 1.00 0.00 C ATOM 199 C ASP A 14 -4.068 -0.469 -4.916 1.00 0.00 C ATOM 200 O ASP A 14 -5.058 -0.711 -4.224 1.00 0.00 O ATOM 201 CB ASP A 14 -3.989 -2.729 -5.974 1.00 0.00 C ATOM 202 CG ASP A 14 -4.483 -3.461 -7.205 1.00 0.00 C ATOM 203 OD1 ASP A 14 -3.945 -3.208 -8.303 1.00 0.00 O ATOM 204 OD2 ASP A 14 -5.409 -4.289 -7.071 1.00 0.00 O ATOM 0 H ASP A 14 -1.739 -1.463 -6.295 1.00 0.00 H new ATOM 0 HA ASP A 14 -4.552 -0.897 -6.952 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -3.035 -3.153 -5.662 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -4.691 -2.887 -5.155 1.00 0.00 H new ATOM 209 N CYS A 15 -3.164 0.445 -4.581 1.00 0.00 N ATOM 210 CA CYS A 15 -3.294 1.221 -3.356 1.00 0.00 C ATOM 211 C CYS A 15 -3.269 2.715 -3.632 1.00 0.00 C ATOM 212 O CYS A 15 -2.922 3.162 -4.725 1.00 0.00 O ATOM 213 CB CYS A 15 -2.171 0.866 -2.383 1.00 0.00 C ATOM 214 SG CYS A 15 -1.900 -0.923 -2.175 1.00 0.00 S ATOM 0 H CYS A 15 -2.338 0.665 -5.138 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.258 0.971 -2.913 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.245 1.324 -2.732 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.397 1.303 -1.410 1.00 0.00 H new ATOM 219 N CYS A 16 -3.652 3.472 -2.615 1.00 0.00 N ATOM 220 CA CYS A 16 -3.697 4.919 -2.685 1.00 0.00 C ATOM 221 C CYS A 16 -2.370 5.519 -3.119 1.00 0.00 C ATOM 222 O CYS A 16 -1.666 4.963 -3.963 1.00 0.00 O ATOM 223 CB CYS A 16 -4.164 5.466 -1.340 1.00 0.00 C ATOM 224 SG CYS A 16 -5.726 4.719 -0.779 1.00 0.00 S ATOM 0 H CYS A 16 -3.942 3.094 -1.713 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.411 5.211 -3.455 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.392 5.287 -0.592 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.290 6.546 -1.416 1.00 0.00 H new ATOM 229 N LYS A 17 -2.054 6.675 -2.569 1.00 0.00 N ATOM 230 CA LYS A 17 -0.835 7.385 -2.932 1.00 0.00 C ATOM 231 C LYS A 17 0.327 7.026 -2.025 1.00 0.00 C ATOM 232 O LYS A 17 1.262 6.335 -2.429 1.00 0.00 O ATOM 233 CB LYS A 17 -1.076 8.894 -2.887 1.00 0.00 C ATOM 234 CG LYS A 17 -2.222 9.351 -3.774 1.00 0.00 C ATOM 235 CD LYS A 17 -1.712 9.959 -5.071 1.00 0.00 C ATOM 236 CE LYS A 17 -2.710 10.946 -5.654 1.00 0.00 C ATOM 237 NZ LYS A 17 -2.060 12.222 -6.056 1.00 0.00 N ATOM 0 H LYS A 17 -2.624 7.147 -1.867 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.571 7.081 -3.945 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -1.282 9.191 -1.859 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -0.164 9.409 -3.190 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -2.871 8.504 -3.998 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -2.827 10.084 -3.240 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -0.763 10.464 -4.889 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -1.518 9.167 -5.794 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -3.198 10.499 -6.520 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -3.489 11.151 -4.919 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -2.775 12.867 -6.448 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -1.615 12.662 -5.225 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -1.334 12.030 -6.776 1.00 0.00 H new ATOM 251 N HIS A 18 0.270 7.529 -0.805 1.00 0.00 N ATOM 252 CA HIS A 18 1.323 7.302 0.162 1.00 0.00 C ATOM 253 C HIS A 18 1.501 5.823 0.476 1.00 0.00 C ATOM 254 O HIS A 18 2.475 5.428 1.117 1.00 0.00 O ATOM 255 CB HIS A 18 1.038 8.082 1.440 1.00 0.00 C ATOM 256 CG HIS A 18 1.424 9.527 1.349 1.00 0.00 C ATOM 257 ND1 HIS A 18 0.764 10.529 2.025 1.00 0.00 N ATOM 258 CD2 HIS A 18 2.411 10.135 0.648 1.00 0.00 C ATOM 259 CE1 HIS A 18 1.326 11.692 1.745 1.00 0.00 C ATOM 260 NE2 HIS A 18 2.329 11.479 0.911 1.00 0.00 N ATOM 0 H HIS A 18 -0.501 8.101 -0.461 1.00 0.00 H new ATOM 0 HA HIS A 18 2.255 7.656 -0.278 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -0.025 8.011 1.672 1.00 0.00 H new ATOM 0 HB3 HIS A 18 1.577 7.620 2.267 1.00 0.00 H new ATOM 0 HD2 HIS A 18 3.129 9.652 0.002 1.00 0.00 H new ATOM 0 HE1 HIS A 18 1.018 12.652 2.132 1.00 0.00 H new ATOM 0 HE2 HIS A 18 2.942 12.197 0.526 1.00 0.00 H new ATOM 269 N LEU A 19 0.552 5.013 0.036 1.00 0.00 N ATOM 270 CA LEU A 19 0.603 3.577 0.285 1.00 0.00 C ATOM 271 C LEU A 19 1.235 2.815 -0.874 1.00 0.00 C ATOM 272 O LEU A 19 1.175 3.240 -2.028 1.00 0.00 O ATOM 273 CB LEU A 19 -0.799 3.039 0.553 1.00 0.00 C ATOM 274 CG LEU A 19 -1.365 3.411 1.920 1.00 0.00 C ATOM 275 CD1 LEU A 19 -2.676 4.161 1.771 1.00 0.00 C ATOM 276 CD2 LEU A 19 -1.543 2.169 2.774 1.00 0.00 C ATOM 0 H LEU A 19 -0.262 5.322 -0.495 1.00 0.00 H new ATOM 0 HA LEU A 19 1.230 3.423 1.163 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -1.472 3.412 -0.219 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.782 1.953 0.464 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.657 4.071 2.421 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -3.063 4.417 2.757 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -2.510 5.073 1.198 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -3.398 3.532 1.250 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.948 2.451 3.746 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -2.231 1.483 2.280 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.578 1.680 2.910 1.00 0.00 H new ATOM 288 N GLY A 20 1.831 1.676 -0.544 1.00 0.00 N ATOM 289 CA GLY A 20 2.467 0.837 -1.541 1.00 0.00 C ATOM 290 C GLY A 20 2.278 -0.636 -1.235 1.00 0.00 C ATOM 291 O GLY A 20 2.483 -1.070 -0.102 1.00 0.00 O ATOM 0 H GLY A 20 1.885 1.315 0.409 1.00 0.00 H new ATOM 0 HA2 GLY A 20 2.052 1.061 -2.524 1.00 0.00 H new ATOM 0 HA3 GLY A 20 3.532 1.066 -1.585 1.00 0.00 H new ATOM 295 N CYS A 21 1.873 -1.405 -2.241 1.00 0.00 N ATOM 296 CA CYS A 21 1.644 -2.830 -2.060 1.00 0.00 C ATOM 297 C CYS A 21 2.958 -3.605 -2.061 1.00 0.00 C ATOM 298 O CYS A 21 3.672 -3.635 -3.064 1.00 0.00 O ATOM 299 CB CYS A 21 0.717 -3.360 -3.153 1.00 0.00 C ATOM 300 SG CYS A 21 -0.238 -4.838 -2.676 1.00 0.00 S ATOM 0 H CYS A 21 1.698 -1.064 -3.186 1.00 0.00 H new ATOM 0 HA CYS A 21 1.168 -2.974 -1.090 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.023 -2.570 -3.439 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.312 -3.596 -4.035 1.00 0.00 H new ATOM 305 N LYS A 22 3.271 -4.230 -0.930 1.00 0.00 N ATOM 306 CA LYS A 22 4.499 -5.005 -0.799 1.00 0.00 C ATOM 307 C LYS A 22 4.301 -6.433 -1.299 1.00 0.00 C ATOM 308 O LYS A 22 3.227 -6.786 -1.789 1.00 0.00 O ATOM 309 CB LYS A 22 4.963 -5.026 0.657 1.00 0.00 C ATOM 310 CG LYS A 22 4.852 -3.678 1.351 1.00 0.00 C ATOM 311 CD LYS A 22 4.419 -3.830 2.801 1.00 0.00 C ATOM 312 CE LYS A 22 5.592 -3.665 3.752 1.00 0.00 C ATOM 313 NZ LYS A 22 5.928 -2.232 3.972 1.00 0.00 N ATOM 0 H LYS A 22 2.691 -4.215 -0.091 1.00 0.00 H new ATOM 0 HA LYS A 22 5.264 -4.527 -1.411 1.00 0.00 H new ATOM 0 HB2 LYS A 22 4.372 -5.758 1.207 1.00 0.00 H new ATOM 0 HB3 LYS A 22 6.000 -5.360 0.694 1.00 0.00 H new ATOM 0 HG2 LYS A 22 5.813 -3.166 1.309 1.00 0.00 H new ATOM 0 HG3 LYS A 22 4.135 -3.052 0.820 1.00 0.00 H new ATOM 0 HD2 LYS A 22 3.654 -3.089 3.033 1.00 0.00 H new ATOM 0 HD3 LYS A 22 3.967 -4.811 2.946 1.00 0.00 H new ATOM 0 HE2 LYS A 22 5.354 -4.133 4.707 1.00 0.00 H new ATOM 0 HE3 LYS A 22 6.462 -4.185 3.350 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 6.784 -2.162 4.558 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 6.097 -1.770 3.055 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 5.138 -1.761 4.457 1.00 0.00 H new ATOM 327 N PHE A 23 5.343 -7.246 -1.177 1.00 0.00 N ATOM 328 CA PHE A 23 5.291 -8.629 -1.616 1.00 0.00 C ATOM 329 C PHE A 23 4.853 -9.550 -0.481 1.00 0.00 C ATOM 330 O PHE A 23 5.491 -9.601 0.570 1.00 0.00 O ATOM 331 CB PHE A 23 6.656 -9.067 -2.148 1.00 0.00 C ATOM 332 CG PHE A 23 6.576 -9.952 -3.359 1.00 0.00 C ATOM 333 CD1 PHE A 23 5.713 -11.035 -3.388 1.00 0.00 C ATOM 334 CD2 PHE A 23 7.368 -9.702 -4.468 1.00 0.00 C ATOM 335 CE1 PHE A 23 5.638 -11.851 -4.500 1.00 0.00 C ATOM 336 CE2 PHE A 23 7.300 -10.515 -5.583 1.00 0.00 C ATOM 337 CZ PHE A 23 6.434 -11.591 -5.599 1.00 0.00 C ATOM 0 H PHE A 23 6.238 -6.966 -0.775 1.00 0.00 H new ATOM 0 HA PHE A 23 4.555 -8.701 -2.417 1.00 0.00 H new ATOM 0 HB2 PHE A 23 7.241 -8.181 -2.394 1.00 0.00 H new ATOM 0 HB3 PHE A 23 7.192 -9.594 -1.358 1.00 0.00 H new ATOM 0 HD1 PHE A 23 5.091 -11.244 -2.530 1.00 0.00 H new ATOM 0 HD2 PHE A 23 8.046 -8.862 -4.461 1.00 0.00 H new ATOM 0 HE1 PHE A 23 4.959 -12.690 -4.510 1.00 0.00 H new ATOM 0 HE2 PHE A 23 7.923 -10.310 -6.441 1.00 0.00 H new ATOM 0 HZ PHE A 23 6.379 -12.228 -6.469 1.00 0.00 H new ATOM 347 N ARG A 24 3.765 -10.281 -0.705 1.00 0.00 N ATOM 348 CA ARG A 24 3.241 -11.208 0.295 1.00 0.00 C ATOM 349 C ARG A 24 2.356 -10.492 1.314 1.00 0.00 C ATOM 350 O ARG A 24 1.310 -11.011 1.707 1.00 0.00 O ATOM 351 CB ARG A 24 4.390 -11.924 1.010 1.00 0.00 C ATOM 352 CG ARG A 24 4.244 -13.437 1.031 1.00 0.00 C ATOM 353 CD ARG A 24 2.875 -13.859 1.538 1.00 0.00 C ATOM 354 NE ARG A 24 2.968 -14.878 2.579 1.00 0.00 N ATOM 355 CZ ARG A 24 3.068 -16.180 2.327 1.00 0.00 C ATOM 356 NH1 ARG A 24 3.092 -16.615 1.075 1.00 0.00 N ATOM 357 NH2 ARG A 24 3.143 -17.047 3.328 1.00 0.00 N ATOM 0 H ARG A 24 3.228 -10.250 -1.571 1.00 0.00 H new ATOM 0 HA ARG A 24 2.628 -11.944 -0.225 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.329 -11.665 0.521 1.00 0.00 H new ATOM 0 HB3 ARG A 24 4.453 -11.559 2.035 1.00 0.00 H new ATOM 0 HG2 ARG A 24 4.399 -13.832 0.027 1.00 0.00 H new ATOM 0 HG3 ARG A 24 5.017 -13.869 1.666 1.00 0.00 H new ATOM 0 HD2 ARG A 24 2.349 -12.988 1.929 1.00 0.00 H new ATOM 0 HD3 ARG A 24 2.283 -14.243 0.707 1.00 0.00 H new ATOM 0 HE ARG A 24 2.956 -14.575 3.553 1.00 0.00 H new ATOM 0 HH11 ARG A 24 3.034 -15.951 0.303 1.00 0.00 H new ATOM 0 HH12 ARG A 24 3.169 -17.614 0.884 1.00 0.00 H new ATOM 0 HH21 ARG A 24 3.124 -16.715 4.292 1.00 0.00 H new ATOM 0 HH22 ARG A 24 3.220 -18.045 3.133 1.00 0.00 H new ATOM 371 N ASP A 25 2.776 -9.303 1.740 1.00 0.00 N ATOM 372 CA ASP A 25 2.016 -8.525 2.714 1.00 0.00 C ATOM 373 C ASP A 25 0.515 -8.707 2.505 1.00 0.00 C ATOM 374 O ASP A 25 -0.226 -8.970 3.451 1.00 0.00 O ATOM 375 CB ASP A 25 2.383 -7.043 2.615 1.00 0.00 C ATOM 376 CG ASP A 25 2.133 -6.482 1.230 1.00 0.00 C ATOM 377 OD1 ASP A 25 2.211 -7.255 0.253 1.00 0.00 O ATOM 378 OD2 ASP A 25 1.860 -5.268 1.122 1.00 0.00 O ATOM 0 H ASP A 25 3.638 -8.858 1.426 1.00 0.00 H new ATOM 0 HA ASP A 25 2.272 -8.888 3.710 1.00 0.00 H new ATOM 0 HB2 ASP A 25 1.803 -6.477 3.344 1.00 0.00 H new ATOM 0 HB3 ASP A 25 3.434 -6.913 2.874 1.00 0.00 H new ATOM 383 N LYS A 26 0.079 -8.571 1.255 1.00 0.00 N ATOM 384 CA LYS A 26 -1.331 -8.728 0.912 1.00 0.00 C ATOM 385 C LYS A 26 -2.100 -7.419 1.073 1.00 0.00 C ATOM 386 O LYS A 26 -3.130 -7.216 0.431 1.00 0.00 O ATOM 387 CB LYS A 26 -1.970 -9.817 1.778 1.00 0.00 C ATOM 388 CG LYS A 26 -3.145 -10.512 1.112 1.00 0.00 C ATOM 389 CD LYS A 26 -4.205 -10.904 2.128 1.00 0.00 C ATOM 390 CE LYS A 26 -5.471 -11.400 1.447 1.00 0.00 C ATOM 391 NZ LYS A 26 -6.549 -11.697 2.430 1.00 0.00 N ATOM 0 H LYS A 26 0.683 -8.352 0.463 1.00 0.00 H new ATOM 0 HA LYS A 26 -1.383 -9.022 -0.136 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -1.213 -10.561 2.029 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -2.305 -9.374 2.716 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -3.583 -9.852 0.363 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -2.794 -11.401 0.588 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -3.813 -11.683 2.782 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -4.441 -10.047 2.758 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -5.821 -10.648 0.740 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -5.246 -12.298 0.872 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -7.395 -12.032 1.927 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -6.224 -12.433 3.090 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -6.782 -10.834 2.961 1.00 0.00 H new ATOM 405 N TYR A 27 -1.601 -6.531 1.930 1.00 0.00 N ATOM 406 CA TYR A 27 -2.262 -5.248 2.161 1.00 0.00 C ATOM 407 C TYR A 27 -1.409 -4.086 1.663 1.00 0.00 C ATOM 408 O TYR A 27 -0.366 -4.287 1.038 1.00 0.00 O ATOM 409 CB TYR A 27 -2.571 -5.060 3.648 1.00 0.00 C ATOM 410 CG TYR A 27 -1.413 -5.389 4.562 1.00 0.00 C ATOM 411 CD1 TYR A 27 -0.287 -4.577 4.606 1.00 0.00 C ATOM 412 CD2 TYR A 27 -1.446 -6.510 5.382 1.00 0.00 C ATOM 413 CE1 TYR A 27 0.773 -4.872 5.441 1.00 0.00 C ATOM 414 CE2 TYR A 27 -0.391 -6.811 6.221 1.00 0.00 C ATOM 415 CZ TYR A 27 0.716 -5.990 6.247 1.00 0.00 C ATOM 416 OH TYR A 27 1.769 -6.287 7.081 1.00 0.00 O ATOM 0 H TYR A 27 -0.749 -6.674 2.472 1.00 0.00 H new ATOM 0 HA TYR A 27 -3.196 -5.256 1.599 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -2.873 -4.027 3.818 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -3.421 -5.688 3.914 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -0.239 -3.700 3.977 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -2.311 -7.157 5.363 1.00 0.00 H new ATOM 0 HE1 TYR A 27 1.642 -4.231 5.463 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -0.433 -7.685 6.854 1.00 0.00 H new ATOM 0 HH TYR A 27 1.569 -7.106 7.581 1.00 0.00 H new ATOM 426 N CYS A 28 -1.864 -2.869 1.944 1.00 0.00 N ATOM 427 CA CYS A 28 -1.151 -1.666 1.527 1.00 0.00 C ATOM 428 C CYS A 28 -0.487 -0.985 2.718 1.00 0.00 C ATOM 429 O CYS A 28 -1.127 -0.738 3.741 1.00 0.00 O ATOM 430 CB CYS A 28 -2.107 -0.685 0.843 1.00 0.00 C ATOM 431 SG CYS A 28 -3.029 -1.394 -0.558 1.00 0.00 S ATOM 0 H CYS A 28 -2.725 -2.689 2.460 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.378 -1.966 0.819 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -2.818 -0.314 1.581 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.537 0.174 0.490 1.00 0.00 H new ATOM 436 N ALA A 29 0.794 -0.676 2.573 1.00 0.00 N ATOM 437 CA ALA A 29 1.545 -0.012 3.629 1.00 0.00 C ATOM 438 C ALA A 29 2.268 1.209 3.080 1.00 0.00 C ATOM 439 O ALA A 29 2.733 1.202 1.940 1.00 0.00 O ATOM 440 CB ALA A 29 2.534 -0.975 4.267 1.00 0.00 C ATOM 0 H ALA A 29 1.336 -0.875 1.732 1.00 0.00 H new ATOM 0 HA ALA A 29 0.844 0.318 4.396 1.00 0.00 H new ATOM 0 HB1 ALA A 29 3.086 -0.461 5.054 1.00 0.00 H new ATOM 0 HB2 ALA A 29 1.995 -1.820 4.695 1.00 0.00 H new ATOM 0 HB3 ALA A 29 3.231 -1.335 3.510 1.00 0.00 H new ATOM 446 N TRP A 30 2.357 2.259 3.890 1.00 0.00 N ATOM 447 CA TRP A 30 3.019 3.487 3.467 1.00 0.00 C ATOM 448 C TRP A 30 4.221 3.182 2.583 1.00 0.00 C ATOM 449 O TRP A 30 4.944 2.212 2.810 1.00 0.00 O ATOM 450 CB TRP A 30 3.462 4.306 4.676 1.00 0.00 C ATOM 451 CG TRP A 30 2.320 4.833 5.486 1.00 0.00 C ATOM 452 CD1 TRP A 30 2.201 4.788 6.839 1.00 0.00 C ATOM 453 CD2 TRP A 30 1.139 5.482 4.998 1.00 0.00 C ATOM 454 NE1 TRP A 30 1.019 5.369 7.232 1.00 0.00 N ATOM 455 CE2 TRP A 30 0.349 5.802 6.118 1.00 0.00 C ATOM 456 CE3 TRP A 30 0.671 5.823 3.725 1.00 0.00 C ATOM 457 CZ2 TRP A 30 -0.879 6.447 6.006 1.00 0.00 C ATOM 458 CZ3 TRP A 30 -0.550 6.464 3.614 1.00 0.00 C ATOM 459 CH2 TRP A 30 -1.312 6.769 4.749 1.00 0.00 C ATOM 0 H TRP A 30 1.981 2.284 4.838 1.00 0.00 H new ATOM 0 HA TRP A 30 2.300 4.069 2.890 1.00 0.00 H new ATOM 0 HB2 TRP A 30 4.095 3.688 5.313 1.00 0.00 H new ATOM 0 HB3 TRP A 30 4.073 5.142 4.335 1.00 0.00 H new ATOM 0 HD1 TRP A 30 2.930 4.358 7.509 1.00 0.00 H new ATOM 0 HE1 TRP A 30 0.694 5.462 8.194 1.00 0.00 H new ATOM 0 HE3 TRP A 30 1.252 5.590 2.845 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -1.468 6.685 6.879 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -0.922 6.734 2.636 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -2.262 7.269 4.629 1.00 0.00 H new ATOM 470 N ASP A 31 4.417 4.022 1.576 1.00 0.00 N ATOM 471 CA ASP A 31 5.522 3.869 0.633 1.00 0.00 C ATOM 472 C ASP A 31 5.156 4.467 -0.720 1.00 0.00 C ATOM 473 O ASP A 31 4.432 3.855 -1.505 1.00 0.00 O ATOM 474 CB ASP A 31 5.889 2.393 0.460 1.00 0.00 C ATOM 475 CG ASP A 31 7.072 1.988 1.318 1.00 0.00 C ATOM 476 OD1 ASP A 31 7.995 2.813 1.484 1.00 0.00 O ATOM 477 OD2 ASP A 31 7.075 0.845 1.823 1.00 0.00 O ATOM 0 H ASP A 31 3.819 4.826 1.388 1.00 0.00 H new ATOM 0 HA ASP A 31 6.383 4.401 1.037 1.00 0.00 H new ATOM 0 HB2 ASP A 31 5.029 1.775 0.717 1.00 0.00 H new ATOM 0 HB3 ASP A 31 6.120 2.199 -0.587 1.00 0.00 H new ATOM 482 N PHE A 32 5.658 5.667 -0.986 1.00 0.00 N ATOM 483 CA PHE A 32 5.386 6.345 -2.240 1.00 0.00 C ATOM 484 C PHE A 32 6.605 7.136 -2.705 1.00 0.00 C ATOM 485 O PHE A 32 6.963 8.152 -2.110 1.00 0.00 O ATOM 486 CB PHE A 32 4.178 7.273 -2.089 1.00 0.00 C ATOM 487 CG PHE A 32 3.873 8.069 -3.325 1.00 0.00 C ATOM 488 CD1 PHE A 32 4.146 7.554 -4.582 1.00 0.00 C ATOM 489 CD2 PHE A 32 3.312 9.334 -3.230 1.00 0.00 C ATOM 490 CE1 PHE A 32 3.866 8.284 -5.721 1.00 0.00 C ATOM 491 CE2 PHE A 32 3.031 10.068 -4.366 1.00 0.00 C ATOM 492 CZ PHE A 32 3.308 9.544 -5.612 1.00 0.00 C ATOM 0 H PHE A 32 6.257 6.189 -0.346 1.00 0.00 H new ATOM 0 HA PHE A 32 5.160 5.591 -2.994 1.00 0.00 H new ATOM 0 HB2 PHE A 32 3.304 6.678 -1.826 1.00 0.00 H new ATOM 0 HB3 PHE A 32 4.358 7.958 -1.261 1.00 0.00 H new ATOM 0 HD1 PHE A 32 4.583 6.570 -4.672 1.00 0.00 H new ATOM 0 HD2 PHE A 32 3.093 9.749 -2.258 1.00 0.00 H new ATOM 0 HE1 PHE A 32 4.083 7.871 -6.695 1.00 0.00 H new ATOM 0 HE2 PHE A 32 2.594 11.052 -4.279 1.00 0.00 H new ATOM 0 HZ PHE A 32 3.089 10.117 -6.501 1.00 0.00 H new ATOM 502 N THR A 33 7.238 6.657 -3.771 1.00 0.00 N ATOM 503 CA THR A 33 8.420 7.315 -4.318 1.00 0.00 C ATOM 504 C THR A 33 8.100 8.005 -5.639 1.00 0.00 C ATOM 505 O THR A 33 7.040 7.791 -6.224 1.00 0.00 O ATOM 506 CB THR A 33 9.545 6.298 -4.519 1.00 0.00 C ATOM 507 OG1 THR A 33 9.271 5.458 -5.627 1.00 0.00 O ATOM 508 CG2 THR A 33 9.770 5.411 -3.314 1.00 0.00 C ATOM 0 H THR A 33 6.953 5.816 -4.273 1.00 0.00 H new ATOM 0 HA THR A 33 8.745 8.073 -3.606 1.00 0.00 H new ATOM 0 HB THR A 33 10.444 6.891 -4.687 1.00 0.00 H new ATOM 0 HG1 THR A 33 10.003 4.816 -5.740 1.00 0.00 H new ATOM 0 HG21 THR A 33 10.581 4.713 -3.522 1.00 0.00 H new ATOM 0 HG22 THR A 33 10.033 6.026 -2.453 1.00 0.00 H new ATOM 0 HG23 THR A 33 8.859 4.854 -3.097 1.00 0.00 H new ATOM 516 N PHE A 34 9.030 8.835 -6.104 1.00 0.00 N ATOM 517 CA PHE A 34 8.852 9.556 -7.358 1.00 0.00 C ATOM 518 C PHE A 34 9.903 9.132 -8.378 1.00 0.00 C ATOM 519 O PHE A 34 10.402 9.951 -9.150 1.00 0.00 O ATOM 520 CB PHE A 34 8.929 11.066 -7.119 1.00 0.00 C ATOM 521 CG PHE A 34 8.112 11.870 -8.090 1.00 0.00 C ATOM 522 CD1 PHE A 34 7.991 11.474 -9.412 1.00 0.00 C ATOM 523 CD2 PHE A 34 7.466 13.024 -7.679 1.00 0.00 C ATOM 524 CE1 PHE A 34 7.242 12.214 -10.306 1.00 0.00 C ATOM 525 CE2 PHE A 34 6.714 13.770 -8.569 1.00 0.00 C ATOM 526 CZ PHE A 34 6.602 13.364 -9.884 1.00 0.00 C ATOM 0 H PHE A 34 9.913 9.024 -5.631 1.00 0.00 H new ATOM 0 HA PHE A 34 7.867 9.312 -7.755 1.00 0.00 H new ATOM 0 HB2 PHE A 34 8.591 11.283 -6.106 1.00 0.00 H new ATOM 0 HB3 PHE A 34 9.970 11.383 -7.183 1.00 0.00 H new ATOM 0 HD1 PHE A 34 8.488 10.576 -9.748 1.00 0.00 H new ATOM 0 HD2 PHE A 34 7.550 13.345 -6.651 1.00 0.00 H new ATOM 0 HE1 PHE A 34 7.157 11.894 -11.334 1.00 0.00 H new ATOM 0 HE2 PHE A 34 6.215 14.668 -8.236 1.00 0.00 H new ATOM 0 HZ PHE A 34 6.016 13.944 -10.581 1.00 0.00 H new ATOM 536 N SER A 35 10.234 7.845 -8.374 1.00 0.00 N ATOM 537 CA SER A 35 11.225 7.304 -9.296 1.00 0.00 C ATOM 538 C SER A 35 11.159 5.781 -9.332 1.00 0.00 C ATOM 539 O SER A 35 12.230 5.142 -9.293 1.00 0.00 O ATOM 540 CB SER A 35 12.631 7.754 -8.893 1.00 0.00 C ATOM 541 OG SER A 35 13.537 7.628 -9.976 1.00 0.00 O ATOM 542 OXT SER A 35 10.034 5.240 -9.397 1.00 0.00 O ATOM 0 H SER A 35 9.829 7.156 -7.740 1.00 0.00 H new ATOM 0 HA SER A 35 11.001 7.685 -10.292 1.00 0.00 H new ATOM 0 HB2 SER A 35 12.602 8.791 -8.558 1.00 0.00 H new ATOM 0 HB3 SER A 35 12.980 7.156 -8.051 1.00 0.00 H new ATOM 0 HG SER A 35 13.569 6.693 -10.269 1.00 0.00 H new TER 548 SER A 35