USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 205 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 5 LYS NZ :NH3+ 154:sc= 1.85 (180deg=1.15) USER MOD Single : A 6 GLN : amide:sc= -1.96! K(o=-2!,f=-0.21) USER MOD Single : A 12 SER OG : rot 180:sc= -0.573 USER MOD Single : A 22 THR OG1 : rot -62:sc= 0.566 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 81:sc= 0.917 USER MOD Single : A 32 SER OG : rot -56:sc= 1.03 USER MOD Single : A 33 SER OG : rot 180:sc= -0.0296 USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 8.283 -0.567 -6.506 1.00 0.00 N ATOM 11 CA CYS A 2 7.477 -1.474 -5.703 1.00 0.00 C ATOM 12 C CYS A 2 6.020 -1.029 -5.721 1.00 0.00 C ATOM 13 O CYS A 2 5.127 -1.760 -5.284 1.00 0.00 O ATOM 14 CB CYS A 2 7.995 -1.541 -4.263 1.00 0.00 C ATOM 15 SG CYS A 2 7.163 -2.798 -3.235 1.00 0.00 S ATOM 0 HA CYS A 2 7.551 -2.472 -6.134 1.00 0.00 H new ATOM 0 HB2 CYS A 2 9.064 -1.751 -4.282 1.00 0.00 H new ATOM 0 HB3 CYS A 2 7.870 -0.564 -3.797 1.00 0.00 H new ATOM 20 N GLU A 3 5.795 0.171 -6.242 1.00 0.00 N ATOM 21 CA GLU A 3 4.456 0.738 -6.343 1.00 0.00 C ATOM 22 C GLU A 3 3.564 -0.155 -7.197 1.00 0.00 C ATOM 23 O GLU A 3 4.050 -0.886 -8.063 1.00 0.00 O ATOM 24 CB GLU A 3 4.495 2.147 -6.957 1.00 0.00 C ATOM 25 CG GLU A 3 5.703 2.986 -6.562 1.00 0.00 C ATOM 26 CD GLU A 3 6.954 2.604 -7.327 1.00 0.00 C ATOM 27 OE1 GLU A 3 6.996 2.789 -8.555 1.00 0.00 O ATOM 28 OE2 GLU A 3 7.896 2.079 -6.704 1.00 0.00 O ATOM 0 H GLU A 3 6.532 0.776 -6.605 1.00 0.00 H new ATOM 0 HA GLU A 3 4.049 0.804 -5.334 1.00 0.00 H new ATOM 0 HB2 GLU A 3 4.474 2.055 -8.043 1.00 0.00 H new ATOM 0 HB3 GLU A 3 3.590 2.680 -6.665 1.00 0.00 H new ATOM 0 HG2 GLU A 3 5.482 4.039 -6.737 1.00 0.00 H new ATOM 0 HG3 GLU A 3 5.886 2.872 -5.494 1.00 0.00 H new ATOM 35 N GLY A 4 2.266 -0.106 -6.943 1.00 0.00 N ATOM 36 CA GLY A 4 1.339 -0.908 -7.713 1.00 0.00 C ATOM 37 C GLY A 4 0.527 -1.862 -6.862 1.00 0.00 C ATOM 38 O GLY A 4 -0.535 -2.316 -7.279 1.00 0.00 O ATOM 0 H GLY A 4 1.839 0.473 -6.220 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.662 -0.249 -8.255 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.894 -1.478 -8.458 1.00 0.00 H new ATOM 42 N LYS A 5 1.015 -2.172 -5.666 1.00 0.00 N ATOM 43 CA LYS A 5 0.301 -3.087 -4.786 1.00 0.00 C ATOM 44 C LYS A 5 -0.185 -2.365 -3.545 1.00 0.00 C ATOM 45 O LYS A 5 0.144 -1.201 -3.323 1.00 0.00 O ATOM 46 CB LYS A 5 1.177 -4.278 -4.399 1.00 0.00 C ATOM 47 CG LYS A 5 1.621 -5.129 -5.580 1.00 0.00 C ATOM 48 CD LYS A 5 3.004 -4.731 -6.071 1.00 0.00 C ATOM 49 CE LYS A 5 4.081 -5.134 -5.079 1.00 0.00 C ATOM 50 NZ LYS A 5 5.371 -4.453 -5.360 1.00 0.00 N ATOM 0 H LYS A 5 1.890 -1.809 -5.288 1.00 0.00 H new ATOM 0 HA LYS A 5 -0.564 -3.466 -5.331 1.00 0.00 H new ATOM 0 HB2 LYS A 5 2.060 -3.912 -3.876 1.00 0.00 H new ATOM 0 HB3 LYS A 5 0.629 -4.906 -3.697 1.00 0.00 H new ATOM 0 HG2 LYS A 5 1.626 -6.180 -5.290 1.00 0.00 H new ATOM 0 HG3 LYS A 5 0.903 -5.026 -6.393 1.00 0.00 H new ATOM 0 HD2 LYS A 5 3.199 -5.202 -7.034 1.00 0.00 H new ATOM 0 HD3 LYS A 5 3.039 -3.653 -6.231 1.00 0.00 H new ATOM 0 HE2 LYS A 5 3.754 -4.891 -4.068 1.00 0.00 H new ATOM 0 HE3 LYS A 5 4.224 -6.214 -5.116 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 5.925 -4.382 -4.482 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 5.906 -5.000 -6.064 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 5.186 -3.499 -5.731 1.00 0.00 H new ATOM 64 N GLN A 6 -0.953 -3.070 -2.738 1.00 0.00 N ATOM 65 CA GLN A 6 -1.523 -2.499 -1.524 1.00 0.00 C ATOM 66 C GLN A 6 -1.003 -3.196 -0.276 1.00 0.00 C ATOM 67 O GLN A 6 -0.325 -4.223 -0.355 1.00 0.00 O ATOM 68 CB GLN A 6 -3.046 -2.600 -1.565 1.00 0.00 C ATOM 69 CG GLN A 6 -3.699 -1.544 -2.438 1.00 0.00 C ATOM 70 CD GLN A 6 -5.060 -1.969 -2.956 1.00 0.00 C ATOM 71 OE1 GLN A 6 -5.943 -1.142 -3.162 1.00 0.00 O ATOM 72 NE2 GLN A 6 -5.237 -3.265 -3.172 1.00 0.00 N ATOM 0 H GLN A 6 -1.201 -4.046 -2.899 1.00 0.00 H new ATOM 0 HA GLN A 6 -1.221 -1.453 -1.479 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -3.327 -3.587 -1.931 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -3.436 -2.513 -0.551 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -3.804 -0.622 -1.867 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -3.047 -1.323 -3.283 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -4.478 -3.921 -2.988 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -6.132 -3.606 -3.522 1.00 0.00 H new ATOM 81 N CYS A 7 -1.328 -2.627 0.874 1.00 0.00 N ATOM 82 CA CYS A 7 -0.914 -3.190 2.151 1.00 0.00 C ATOM 83 C CYS A 7 -2.131 -3.494 3.024 1.00 0.00 C ATOM 84 O CYS A 7 -3.267 -3.490 2.547 1.00 0.00 O ATOM 85 CB CYS A 7 0.034 -2.230 2.881 1.00 0.00 C ATOM 86 SG CYS A 7 -0.802 -0.988 3.925 1.00 0.00 S ATOM 0 H CYS A 7 -1.879 -1.772 0.950 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.384 -4.122 1.956 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.712 -2.813 3.504 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.646 -1.712 2.142 1.00 0.00 H new ATOM 91 N GLY A 8 -1.885 -3.764 4.302 1.00 0.00 N ATOM 92 CA GLY A 8 -2.962 -4.062 5.226 1.00 0.00 C ATOM 93 C GLY A 8 -3.520 -5.453 5.027 1.00 0.00 C ATOM 94 O GLY A 8 -2.785 -6.439 5.098 1.00 0.00 O ATOM 0 H GLY A 8 -0.953 -3.781 4.715 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.599 -3.962 6.249 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -3.760 -3.331 5.098 1.00 0.00 H new ATOM 98 N LEU A 9 -4.818 -5.531 4.773 1.00 0.00 N ATOM 99 CA LEU A 9 -5.483 -6.810 4.556 1.00 0.00 C ATOM 100 C LEU A 9 -5.036 -7.407 3.229 1.00 0.00 C ATOM 101 O LEU A 9 -4.696 -8.584 3.140 1.00 0.00 O ATOM 102 CB LEU A 9 -7.003 -6.627 4.557 1.00 0.00 C ATOM 103 CG LEU A 9 -7.564 -5.800 5.717 1.00 0.00 C ATOM 104 CD1 LEU A 9 -9.046 -5.535 5.513 1.00 0.00 C ATOM 105 CD2 LEU A 9 -7.328 -6.510 7.042 1.00 0.00 C ATOM 0 H LEU A 9 -5.435 -4.721 4.712 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.211 -7.488 5.365 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -7.295 -6.153 3.620 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -7.470 -7.611 4.575 1.00 0.00 H new ATOM 0 HG LEU A 9 -7.042 -4.843 5.741 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -9.428 -4.946 6.347 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -9.193 -4.986 4.583 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -9.582 -6.483 5.463 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -7.733 -5.907 7.855 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -7.824 -7.481 7.028 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -6.258 -6.651 7.194 1.00 0.00 H new ATOM 117 N PHE A 10 -5.012 -6.564 2.209 1.00 0.00 N ATOM 118 CA PHE A 10 -4.613 -6.972 0.871 1.00 0.00 C ATOM 119 C PHE A 10 -3.143 -6.641 0.645 1.00 0.00 C ATOM 120 O PHE A 10 -2.766 -6.075 -0.381 1.00 0.00 O ATOM 121 CB PHE A 10 -5.487 -6.274 -0.182 1.00 0.00 C ATOM 122 CG PHE A 10 -6.290 -5.124 0.367 1.00 0.00 C ATOM 123 CD1 PHE A 10 -5.734 -3.860 0.479 1.00 0.00 C ATOM 124 CD2 PHE A 10 -7.601 -5.314 0.780 1.00 0.00 C ATOM 125 CE1 PHE A 10 -6.467 -2.807 0.991 1.00 0.00 C ATOM 126 CE2 PHE A 10 -8.337 -4.265 1.296 1.00 0.00 C ATOM 127 CZ PHE A 10 -7.770 -3.011 1.402 1.00 0.00 C ATOM 0 H PHE A 10 -5.268 -5.580 2.285 1.00 0.00 H new ATOM 0 HA PHE A 10 -4.750 -8.049 0.774 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -4.849 -5.909 -0.987 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -6.167 -7.005 -0.620 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -4.715 -3.696 0.162 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -8.051 -6.292 0.697 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -6.022 -1.826 1.070 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -9.356 -4.426 1.616 1.00 0.00 H new ATOM 0 HZ PHE A 10 -8.344 -2.190 1.806 1.00 0.00 H new ATOM 137 N ARG A 11 -2.321 -7.008 1.620 1.00 0.00 N ATOM 138 CA ARG A 11 -0.890 -6.749 1.561 1.00 0.00 C ATOM 139 C ARG A 11 -0.218 -7.604 0.494 1.00 0.00 C ATOM 140 O ARG A 11 -0.101 -8.819 0.631 1.00 0.00 O ATOM 141 CB ARG A 11 -0.240 -6.999 2.926 1.00 0.00 C ATOM 142 CG ARG A 11 -0.650 -8.314 3.572 1.00 0.00 C ATOM 143 CD ARG A 11 0.056 -8.525 4.901 1.00 0.00 C ATOM 144 NE ARG A 11 -0.460 -9.694 5.612 1.00 0.00 N ATOM 145 CZ ARG A 11 0.259 -10.433 6.457 1.00 0.00 C ATOM 146 NH1 ARG A 11 1.536 -10.135 6.687 1.00 0.00 N ATOM 147 NH2 ARG A 11 -0.298 -11.475 7.067 1.00 0.00 N ATOM 0 H ARG A 11 -2.625 -7.489 2.466 1.00 0.00 H new ATOM 0 HA ARG A 11 -0.753 -5.701 1.293 1.00 0.00 H new ATOM 0 HB2 ARG A 11 0.844 -6.985 2.810 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -0.499 -6.180 3.597 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -1.729 -8.324 3.726 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -0.416 -9.139 2.900 1.00 0.00 H new ATOM 0 HD2 ARG A 11 1.125 -8.647 4.729 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -0.067 -7.638 5.523 1.00 0.00 H new ATOM 0 HE ARG A 11 -1.431 -9.961 5.451 1.00 0.00 H new ATOM 0 HH11 ARG A 11 1.967 -9.339 6.216 1.00 0.00 H new ATOM 0 HH12 ARG A 11 2.084 -10.702 7.334 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -1.275 -11.708 6.888 1.00 0.00 H new ATOM 0 HH22 ARG A 11 0.251 -12.041 7.714 1.00 0.00 H new ATOM 161 N SER A 12 0.211 -6.954 -0.571 1.00 0.00 N ATOM 162 CA SER A 12 0.878 -7.633 -1.667 1.00 0.00 C ATOM 163 C SER A 12 2.333 -7.176 -1.754 1.00 0.00 C ATOM 164 O SER A 12 2.960 -7.219 -2.814 1.00 0.00 O ATOM 165 CB SER A 12 0.137 -7.342 -2.973 1.00 0.00 C ATOM 166 OG SER A 12 -0.880 -6.367 -2.770 1.00 0.00 O ATOM 0 H SER A 12 0.108 -5.948 -0.701 1.00 0.00 H new ATOM 0 HA SER A 12 0.868 -8.709 -1.492 1.00 0.00 H new ATOM 0 HB2 SER A 12 0.842 -6.988 -3.725 1.00 0.00 H new ATOM 0 HB3 SER A 12 -0.305 -8.261 -3.358 1.00 0.00 H new ATOM 0 HG SER A 12 -1.341 -6.194 -3.617 1.00 0.00 H new ATOM 172 N CYS A 13 2.859 -6.735 -0.619 1.00 0.00 N ATOM 173 CA CYS A 13 4.228 -6.251 -0.538 1.00 0.00 C ATOM 174 C CYS A 13 4.905 -6.765 0.723 1.00 0.00 C ATOM 175 O CYS A 13 4.238 -7.153 1.683 1.00 0.00 O ATOM 176 CB CYS A 13 4.246 -4.722 -0.538 1.00 0.00 C ATOM 177 SG CYS A 13 3.263 -3.967 -1.871 1.00 0.00 S ATOM 0 H CYS A 13 2.352 -6.703 0.265 1.00 0.00 H new ATOM 0 HA CYS A 13 4.772 -6.621 -1.407 1.00 0.00 H new ATOM 0 HB2 CYS A 13 3.872 -4.365 0.422 1.00 0.00 H new ATOM 0 HB3 CYS A 13 5.278 -4.382 -0.625 1.00 0.00 H new ATOM 182 N GLY A 14 6.230 -6.766 0.709 1.00 0.00 N ATOM 183 CA GLY A 14 6.987 -7.214 1.856 1.00 0.00 C ATOM 184 C GLY A 14 7.601 -6.050 2.601 1.00 0.00 C ATOM 185 O GLY A 14 7.324 -4.892 2.281 1.00 0.00 O ATOM 0 H GLY A 14 6.796 -6.462 -0.083 1.00 0.00 H new ATOM 0 HA2 GLY A 14 6.336 -7.775 2.527 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.773 -7.896 1.531 1.00 0.00 H new ATOM 189 N GLY A 15 8.439 -6.348 3.583 1.00 0.00 N ATOM 190 CA GLY A 15 9.074 -5.300 4.357 1.00 0.00 C ATOM 191 C GLY A 15 10.127 -4.555 3.564 1.00 0.00 C ATOM 192 O GLY A 15 11.222 -5.067 3.338 1.00 0.00 O ATOM 0 H GLY A 15 8.691 -7.297 3.858 1.00 0.00 H new ATOM 0 HA2 GLY A 15 8.316 -4.596 4.701 1.00 0.00 H new ATOM 0 HA3 GLY A 15 9.532 -5.735 5.245 1.00 0.00 H new ATOM 196 N GLY A 16 9.784 -3.352 3.134 1.00 0.00 N ATOM 197 CA GLY A 16 10.701 -2.536 2.364 1.00 0.00 C ATOM 198 C GLY A 16 9.990 -1.359 1.738 1.00 0.00 C ATOM 199 O GLY A 16 10.472 -0.230 1.787 1.00 0.00 O ATOM 0 H GLY A 16 8.876 -2.921 3.307 1.00 0.00 H new ATOM 0 HA2 GLY A 16 11.504 -2.178 3.009 1.00 0.00 H new ATOM 0 HA3 GLY A 16 11.164 -3.141 1.585 1.00 0.00 H new ATOM 203 N CYS A 17 8.830 -1.634 1.164 1.00 0.00 N ATOM 204 CA CYS A 17 8.018 -0.607 0.529 1.00 0.00 C ATOM 205 C CYS A 17 7.067 -0.004 1.555 1.00 0.00 C ATOM 206 O CYS A 17 6.550 -0.707 2.426 1.00 0.00 O ATOM 207 CB CYS A 17 7.231 -1.214 -0.628 1.00 0.00 C ATOM 208 SG CYS A 17 8.067 -2.628 -1.426 1.00 0.00 S ATOM 0 H CYS A 17 8.426 -2.570 1.125 1.00 0.00 H new ATOM 0 HA CYS A 17 8.664 0.179 0.139 1.00 0.00 H new ATOM 0 HB2 CYS A 17 6.257 -1.539 -0.262 1.00 0.00 H new ATOM 0 HB3 CYS A 17 7.049 -0.442 -1.376 1.00 0.00 H new ATOM 213 N ARG A 18 6.854 1.293 1.459 1.00 0.00 N ATOM 214 CA ARG A 18 5.988 2.000 2.385 1.00 0.00 C ATOM 215 C ARG A 18 4.541 1.868 1.956 1.00 0.00 C ATOM 216 O ARG A 18 4.259 1.621 0.787 1.00 0.00 O ATOM 217 CB ARG A 18 6.377 3.478 2.454 1.00 0.00 C ATOM 218 CG ARG A 18 6.295 4.079 3.844 1.00 0.00 C ATOM 219 CD ARG A 18 7.232 3.375 4.816 1.00 0.00 C ATOM 220 NE ARG A 18 8.551 3.120 4.230 1.00 0.00 N ATOM 221 CZ ARG A 18 9.641 2.812 4.930 1.00 0.00 C ATOM 222 NH1 ARG A 18 9.594 2.746 6.258 1.00 0.00 N ATOM 223 NH2 ARG A 18 10.776 2.571 4.291 1.00 0.00 N ATOM 0 H ARG A 18 7.273 1.885 0.742 1.00 0.00 H new ATOM 0 HA ARG A 18 6.106 1.557 3.374 1.00 0.00 H new ATOM 0 HB2 ARG A 18 7.395 3.592 2.081 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.727 4.044 1.787 1.00 0.00 H new ATOM 0 HG2 ARG A 18 6.547 5.139 3.798 1.00 0.00 H new ATOM 0 HG3 ARG A 18 5.271 4.010 4.211 1.00 0.00 H new ATOM 0 HD2 ARG A 18 7.347 3.984 5.713 1.00 0.00 H new ATOM 0 HD3 ARG A 18 6.786 2.430 5.127 1.00 0.00 H new ATOM 0 HE ARG A 18 8.640 3.183 3.216 1.00 0.00 H new ATOM 0 HH11 ARG A 18 8.719 2.932 6.747 1.00 0.00 H new ATOM 0 HH12 ARG A 18 10.433 2.509 6.787 1.00 0.00 H new ATOM 0 HH21 ARG A 18 10.809 2.622 3.273 1.00 0.00 H new ATOM 0 HH22 ARG A 18 11.617 2.334 4.817 1.00 0.00 H new ATOM 237 N CYS A 19 3.632 2.024 2.896 1.00 0.00 N ATOM 238 CA CYS A 19 2.221 1.954 2.587 1.00 0.00 C ATOM 239 C CYS A 19 1.607 3.330 2.756 1.00 0.00 C ATOM 240 O CYS A 19 1.411 3.803 3.876 1.00 0.00 O ATOM 241 CB CYS A 19 1.501 0.941 3.476 1.00 0.00 C ATOM 242 SG CYS A 19 -0.277 0.788 3.104 1.00 0.00 S ATOM 0 H CYS A 19 3.845 2.200 3.878 1.00 0.00 H new ATOM 0 HA CYS A 19 2.108 1.621 1.555 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.974 -0.034 3.360 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.623 1.233 4.519 1.00 0.00 H new ATOM 247 N TRP A 20 1.341 3.978 1.640 1.00 0.00 N ATOM 248 CA TRP A 20 0.754 5.299 1.650 1.00 0.00 C ATOM 249 C TRP A 20 -0.756 5.177 1.508 1.00 0.00 C ATOM 250 O TRP A 20 -1.252 4.626 0.523 1.00 0.00 O ATOM 251 CB TRP A 20 1.361 6.152 0.535 1.00 0.00 C ATOM 252 CG TRP A 20 2.769 6.586 0.837 1.00 0.00 C ATOM 253 CD1 TRP A 20 3.931 6.036 0.361 1.00 0.00 C ATOM 254 CD2 TRP A 20 3.163 7.660 1.700 1.00 0.00 C ATOM 255 NE1 TRP A 20 5.014 6.707 0.875 1.00 0.00 N ATOM 256 CE2 TRP A 20 4.570 7.707 1.697 1.00 0.00 C ATOM 257 CE3 TRP A 20 2.459 8.589 2.473 1.00 0.00 C ATOM 258 CZ2 TRP A 20 5.285 8.645 2.438 1.00 0.00 C ATOM 259 CZ3 TRP A 20 3.171 9.519 3.208 1.00 0.00 C ATOM 260 CH2 TRP A 20 4.572 9.542 3.185 1.00 0.00 C ATOM 0 H TRP A 20 1.525 3.606 0.708 1.00 0.00 H new ATOM 0 HA TRP A 20 0.970 5.796 2.596 1.00 0.00 H new ATOM 0 HB2 TRP A 20 1.352 5.585 -0.396 1.00 0.00 H new ATOM 0 HB3 TRP A 20 0.739 7.033 0.378 1.00 0.00 H new ATOM 0 HD1 TRP A 20 3.987 5.198 -0.318 1.00 0.00 H new ATOM 0 HE1 TRP A 20 5.992 6.494 0.676 1.00 0.00 H new ATOM 0 HE3 TRP A 20 1.379 8.580 2.495 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 6.365 8.663 2.423 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 2.638 10.240 3.810 1.00 0.00 H new ATOM 0 HH2 TRP A 20 5.099 10.282 3.768 1.00 0.00 H new ATOM 271 N PRO A 21 -1.502 5.666 2.510 1.00 0.00 N ATOM 272 CA PRO A 21 -2.963 5.591 2.521 1.00 0.00 C ATOM 273 C PRO A 21 -3.599 6.277 1.322 1.00 0.00 C ATOM 274 O PRO A 21 -3.116 7.300 0.837 1.00 0.00 O ATOM 275 CB PRO A 21 -3.368 6.305 3.812 1.00 0.00 C ATOM 276 CG PRO A 21 -2.139 6.322 4.656 1.00 0.00 C ATOM 277 CD PRO A 21 -0.976 6.343 3.704 1.00 0.00 C ATOM 0 HA PRO A 21 -3.300 4.556 2.470 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -3.719 7.317 3.608 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -4.182 5.780 4.313 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -2.126 7.197 5.306 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -2.098 5.445 5.301 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -0.657 7.361 3.481 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -0.111 5.821 4.114 1.00 0.00 H new ATOM 285 N THR A 22 -4.684 5.694 0.855 1.00 0.00 N ATOM 286 CA THR A 22 -5.411 6.221 -0.284 1.00 0.00 C ATOM 287 C THR A 22 -6.629 7.017 0.177 1.00 0.00 C ATOM 288 O THR A 22 -6.660 7.521 1.300 1.00 0.00 O ATOM 289 CB THR A 22 -5.866 5.088 -1.223 1.00 0.00 C ATOM 290 OG1 THR A 22 -6.736 4.194 -0.520 1.00 0.00 O ATOM 291 CG2 THR A 22 -4.672 4.318 -1.769 1.00 0.00 C ATOM 0 H THR A 22 -5.086 4.845 1.252 1.00 0.00 H new ATOM 0 HA THR A 22 -4.735 6.880 -0.829 1.00 0.00 H new ATOM 0 HB THR A 22 -6.400 5.534 -2.062 1.00 0.00 H new ATOM 0 HG1 THR A 22 -6.252 3.789 0.230 1.00 0.00 H new ATOM 0 HG21 THR A 22 -5.022 3.524 -2.429 1.00 0.00 H new ATOM 0 HG22 THR A 22 -4.026 4.996 -2.327 1.00 0.00 H new ATOM 0 HG23 THR A 22 -4.111 3.882 -0.942 1.00 0.00 H new ATOM 299 N VAL A 23 -7.635 7.112 -0.683 1.00 0.00 N ATOM 300 CA VAL A 23 -8.848 7.850 -0.358 1.00 0.00 C ATOM 301 C VAL A 23 -9.778 7.014 0.517 1.00 0.00 C ATOM 302 O VAL A 23 -10.647 7.542 1.208 1.00 0.00 O ATOM 303 CB VAL A 23 -9.600 8.290 -1.635 1.00 0.00 C ATOM 304 CG1 VAL A 23 -10.637 9.357 -1.316 1.00 0.00 C ATOM 305 CG2 VAL A 23 -8.624 8.792 -2.691 1.00 0.00 C ATOM 0 H VAL A 23 -7.635 6.687 -1.610 1.00 0.00 H new ATOM 0 HA VAL A 23 -8.544 8.740 0.192 1.00 0.00 H new ATOM 0 HB VAL A 23 -10.120 7.419 -2.034 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -11.152 9.649 -2.231 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -11.360 8.960 -0.604 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -10.143 10.227 -0.884 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -9.175 9.096 -3.581 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -8.070 9.645 -2.298 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -7.927 7.995 -2.951 1.00 0.00 H new ATOM 315 N THR A 24 -9.587 5.706 0.490 1.00 0.00 N ATOM 316 CA THR A 24 -10.413 4.809 1.276 1.00 0.00 C ATOM 317 C THR A 24 -9.720 4.447 2.589 1.00 0.00 C ATOM 318 O THR A 24 -8.603 3.927 2.588 1.00 0.00 O ATOM 319 CB THR A 24 -10.734 3.532 0.482 1.00 0.00 C ATOM 320 OG1 THR A 24 -10.992 3.875 -0.886 1.00 0.00 O ATOM 321 CG2 THR A 24 -11.946 2.817 1.065 1.00 0.00 C ATOM 0 H THR A 24 -8.868 5.243 -0.067 1.00 0.00 H new ATOM 0 HA THR A 24 -11.346 5.324 1.504 1.00 0.00 H new ATOM 0 HB THR A 24 -9.877 2.861 0.543 1.00 0.00 H new ATOM 0 HG1 THR A 24 -11.195 3.062 -1.394 1.00 0.00 H new ATOM 0 HG21 THR A 24 -12.151 1.917 0.485 1.00 0.00 H new ATOM 0 HG22 THR A 24 -11.744 2.543 2.100 1.00 0.00 H new ATOM 0 HG23 THR A 24 -12.812 3.478 1.027 1.00 0.00 H new ATOM 329 N PRO A 25 -10.370 4.745 3.727 1.00 0.00 N ATOM 330 CA PRO A 25 -9.826 4.451 5.057 1.00 0.00 C ATOM 331 C PRO A 25 -9.522 2.966 5.235 1.00 0.00 C ATOM 332 O PRO A 25 -10.429 2.136 5.273 1.00 0.00 O ATOM 333 CB PRO A 25 -10.941 4.889 6.013 1.00 0.00 C ATOM 334 CG PRO A 25 -11.757 5.860 5.232 1.00 0.00 C ATOM 335 CD PRO A 25 -11.687 5.399 3.804 1.00 0.00 C ATOM 0 HA PRO A 25 -8.880 4.963 5.232 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -11.541 4.038 6.336 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -10.532 5.350 6.912 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -12.788 5.879 5.587 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -11.366 6.872 5.336 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -12.495 4.708 3.564 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -11.764 6.234 3.107 1.00 0.00 H new ATOM 343 N GLY A 26 -8.240 2.645 5.331 1.00 0.00 N ATOM 344 CA GLY A 26 -7.829 1.264 5.494 1.00 0.00 C ATOM 345 C GLY A 26 -7.116 0.751 4.263 1.00 0.00 C ATOM 346 O GLY A 26 -6.479 -0.302 4.290 1.00 0.00 O ATOM 0 H GLY A 26 -7.474 3.318 5.299 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -7.172 1.178 6.359 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -8.703 0.644 5.695 1.00 0.00 H new ATOM 350 N VAL A 27 -7.226 1.506 3.179 1.00 0.00 N ATOM 351 CA VAL A 27 -6.592 1.147 1.923 1.00 0.00 C ATOM 352 C VAL A 27 -5.348 1.994 1.698 1.00 0.00 C ATOM 353 O VAL A 27 -5.405 3.224 1.755 1.00 0.00 O ATOM 354 CB VAL A 27 -7.554 1.343 0.733 1.00 0.00 C ATOM 355 CG1 VAL A 27 -6.902 0.920 -0.575 1.00 0.00 C ATOM 356 CG2 VAL A 27 -8.853 0.586 0.957 1.00 0.00 C ATOM 0 H VAL A 27 -7.754 2.378 3.147 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.317 0.094 1.984 1.00 0.00 H new ATOM 0 HB VAL A 27 -7.786 2.406 0.664 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -7.603 1.069 -1.396 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -6.009 1.520 -0.747 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -6.626 -0.133 -0.520 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -9.515 0.739 0.105 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -8.640 -0.478 1.064 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -9.336 0.953 1.863 1.00 0.00 H new ATOM 366 N GLY A 28 -4.235 1.334 1.443 1.00 0.00 N ATOM 367 CA GLY A 28 -2.992 2.025 1.202 1.00 0.00 C ATOM 368 C GLY A 28 -2.168 1.303 0.167 1.00 0.00 C ATOM 369 O GLY A 28 -2.225 0.075 0.068 1.00 0.00 O ATOM 0 H GLY A 28 -4.170 0.317 1.398 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -3.196 3.042 0.866 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -2.428 2.103 2.132 1.00 0.00 H new ATOM 373 N ILE A 29 -1.392 2.060 -0.581 1.00 0.00 N ATOM 374 CA ILE A 29 -0.574 1.507 -1.652 1.00 0.00 C ATOM 375 C ILE A 29 0.912 1.563 -1.319 1.00 0.00 C ATOM 376 O ILE A 29 1.381 2.467 -0.631 1.00 0.00 O ATOM 377 CB ILE A 29 -0.852 2.235 -2.992 1.00 0.00 C ATOM 378 CG1 ILE A 29 0.206 1.906 -4.053 1.00 0.00 C ATOM 379 CG2 ILE A 29 -0.941 3.741 -2.779 1.00 0.00 C ATOM 380 CD1 ILE A 29 -0.149 2.396 -5.440 1.00 0.00 C ATOM 0 H ILE A 29 -1.307 3.070 -0.469 1.00 0.00 H new ATOM 0 HA ILE A 29 -0.851 0.458 -1.758 1.00 0.00 H new ATOM 0 HB ILE A 29 -1.812 1.875 -3.362 1.00 0.00 H new ATOM 0 HG12 ILE A 29 1.157 2.347 -3.754 1.00 0.00 H new ATOM 0 HG13 ILE A 29 0.352 0.826 -4.085 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -1.137 4.232 -3.732 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.750 3.963 -2.084 1.00 0.00 H new ATOM 0 HG23 ILE A 29 0.000 4.107 -2.369 1.00 0.00 H new ATOM 0 HD11 ILE A 29 0.646 2.127 -6.136 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -1.083 1.935 -5.761 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -0.266 3.480 -5.424 1.00 0.00 H new ATOM 392 N CYS A 30 1.627 0.573 -1.815 1.00 0.00 N ATOM 393 CA CYS A 30 3.065 0.459 -1.606 1.00 0.00 C ATOM 394 C CYS A 30 3.820 1.400 -2.527 1.00 0.00 C ATOM 395 O CYS A 30 3.459 1.572 -3.691 1.00 0.00 O ATOM 396 CB CYS A 30 3.527 -0.968 -1.882 1.00 0.00 C ATOM 397 SG CYS A 30 2.554 -2.257 -1.045 1.00 0.00 S ATOM 0 H CYS A 30 1.230 -0.180 -2.377 1.00 0.00 H new ATOM 0 HA CYS A 30 3.272 0.723 -0.569 1.00 0.00 H new ATOM 0 HB2 CYS A 30 3.491 -1.145 -2.957 1.00 0.00 H new ATOM 0 HB3 CYS A 30 4.569 -1.063 -1.577 1.00 0.00 H new ATOM 402 N SER A 31 4.858 2.005 -1.994 1.00 0.00 N ATOM 403 CA SER A 31 5.695 2.909 -2.751 1.00 0.00 C ATOM 404 C SER A 31 7.014 2.213 -3.083 1.00 0.00 C ATOM 405 O SER A 31 7.164 1.023 -2.806 1.00 0.00 O ATOM 406 CB SER A 31 5.921 4.186 -1.939 1.00 0.00 C ATOM 407 OG SER A 31 6.082 3.887 -0.564 1.00 0.00 O ATOM 0 H SER A 31 5.146 1.884 -1.023 1.00 0.00 H new ATOM 0 HA SER A 31 5.211 3.185 -3.688 1.00 0.00 H new ATOM 0 HB2 SER A 31 6.805 4.705 -2.309 1.00 0.00 H new ATOM 0 HB3 SER A 31 5.076 4.861 -2.072 1.00 0.00 H new ATOM 0 HG SER A 31 7.003 3.596 -0.398 1.00 0.00 H new ATOM 413 N SER A 32 7.952 2.931 -3.689 1.00 0.00 N ATOM 414 CA SER A 32 9.252 2.360 -4.037 1.00 0.00 C ATOM 415 C SER A 32 9.968 1.823 -2.798 1.00 0.00 C ATOM 416 O SER A 32 10.589 0.760 -2.829 1.00 0.00 O ATOM 417 CB SER A 32 10.110 3.423 -4.714 1.00 0.00 C ATOM 418 OG SER A 32 9.382 4.068 -5.744 1.00 0.00 O ATOM 0 H SER A 32 7.839 3.910 -3.951 1.00 0.00 H new ATOM 0 HA SER A 32 9.091 1.527 -4.721 1.00 0.00 H new ATOM 0 HB2 SER A 32 10.438 4.157 -3.978 1.00 0.00 H new ATOM 0 HB3 SER A 32 11.008 2.964 -5.128 1.00 0.00 H new ATOM 0 HG SER A 32 9.057 3.400 -6.383 1.00 0.00 H new ATOM 424 N SER A 33 9.862 2.576 -1.720 1.00 0.00 N ATOM 425 CA SER A 33 10.469 2.234 -0.453 1.00 0.00 C ATOM 426 C SER A 33 9.614 2.840 0.647 1.00 0.00 C ATOM 427 O SER A 33 10.066 2.909 1.806 1.00 0.00 O ATOM 428 CB SER A 33 11.906 2.763 -0.380 1.00 0.00 C ATOM 429 OG SER A 33 12.673 2.300 -1.481 1.00 0.00 O ATOM 430 OXT SER A 33 8.480 3.260 0.324 1.00 0.00 O ATOM 0 H SER A 33 9.344 3.454 -1.702 1.00 0.00 H new ATOM 0 HA SER A 33 10.519 1.151 -0.337 1.00 0.00 H new ATOM 0 HB2 SER A 33 11.896 3.853 -0.371 1.00 0.00 H new ATOM 0 HB3 SER A 33 12.369 2.441 0.552 1.00 0.00 H new ATOM 0 HG SER A 33 13.586 2.651 -1.415 1.00 0.00 H new