USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 187 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 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ -128:sc= 0 (180deg=-0.00257) USER MOD Single : A 12 LYS NZ :NH3+ -128:sc= -1.33 (180deg=-3.84!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 22 N LEU A 2 -14.999 0.087 3.802 1.00 0.00 N ATOM 23 CA LEU A 2 -13.628 -0.127 4.255 1.00 0.00 C ATOM 24 C LEU A 2 -12.675 -0.191 3.075 1.00 0.00 C ATOM 25 O LEU A 2 -11.700 0.549 3.000 1.00 0.00 O ATOM 26 CB LEU A 2 -13.528 -1.437 5.025 1.00 0.00 C ATOM 27 CG LEU A 2 -12.071 -1.641 5.445 1.00 0.00 C ATOM 28 CD1 LEU A 2 -11.990 -1.975 6.936 1.00 0.00 C ATOM 29 CD2 LEU A 2 -11.448 -2.774 4.635 1.00 0.00 C ATOM 0 HA LEU A 2 -13.356 0.709 4.899 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -14.175 -1.412 5.902 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -13.864 -2.268 4.405 1.00 0.00 H new ATOM 0 HG LEU A 2 -11.523 -0.718 5.256 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -10.948 -2.118 7.221 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -12.416 -1.156 7.516 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -12.549 -2.890 7.135 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -10.411 -2.912 4.941 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -12.004 -3.695 4.811 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -11.484 -2.525 3.574 1.00 0.00 H new ATOM 41 N GLY A 3 -12.964 -1.103 2.174 1.00 0.00 N ATOM 42 CA GLY A 3 -12.128 -1.295 0.993 1.00 0.00 C ATOM 43 C GLY A 3 -11.570 0.041 0.513 1.00 0.00 C ATOM 44 O GLY A 3 -10.431 0.118 0.054 1.00 0.00 O ATOM 0 H GLY A 3 -13.769 -1.727 2.229 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -11.309 -1.976 1.226 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -12.712 -1.759 0.198 1.00 0.00 H new ATOM 48 N ASP A 4 -12.366 1.098 0.651 1.00 0.00 N ATOM 49 CA ASP A 4 -11.915 2.426 0.254 1.00 0.00 C ATOM 50 C ASP A 4 -10.717 2.824 1.109 1.00 0.00 C ATOM 51 O ASP A 4 -9.732 3.370 0.612 1.00 0.00 O ATOM 52 CB ASP A 4 -13.042 3.446 0.437 1.00 0.00 C ATOM 53 CG ASP A 4 -12.700 4.737 -0.299 1.00 0.00 C ATOM 54 OD1 ASP A 4 -11.566 5.176 -0.188 1.00 0.00 O ATOM 55 OD2 ASP A 4 -13.575 5.268 -0.963 1.00 0.00 O ATOM 0 H ASP A 4 -13.313 1.062 1.029 1.00 0.00 H new ATOM 0 HA ASP A 4 -11.628 2.408 -0.797 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -13.979 3.038 0.057 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -13.190 3.650 1.497 1.00 0.00 H new ATOM 60 N PHE A 5 -10.806 2.518 2.402 1.00 0.00 N ATOM 61 CA PHE A 5 -9.724 2.814 3.329 1.00 0.00 C ATOM 62 C PHE A 5 -8.440 2.179 2.822 1.00 0.00 C ATOM 63 O PHE A 5 -7.401 2.831 2.726 1.00 0.00 O ATOM 64 CB PHE A 5 -10.073 2.268 4.727 1.00 0.00 C ATOM 65 CG PHE A 5 -8.947 1.424 5.286 1.00 0.00 C ATOM 66 CD1 PHE A 5 -8.838 0.070 4.944 1.00 0.00 C ATOM 67 CD2 PHE A 5 -8.016 2.001 6.158 1.00 0.00 C ATOM 68 CE1 PHE A 5 -7.797 -0.702 5.473 1.00 0.00 C ATOM 69 CE2 PHE A 5 -6.977 1.228 6.687 1.00 0.00 C ATOM 70 CZ PHE A 5 -6.868 -0.124 6.346 1.00 0.00 C ATOM 0 H PHE A 5 -11.616 2.066 2.827 1.00 0.00 H new ATOM 0 HA PHE A 5 -9.586 3.893 3.399 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -10.278 3.098 5.403 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -10.983 1.671 4.670 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -9.556 -0.378 4.273 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -8.100 3.045 6.423 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -7.711 -1.745 5.207 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -6.259 1.675 7.359 1.00 0.00 H new ATOM 0 HZ PHE A 5 -6.067 -0.722 6.756 1.00 0.00 H new ATOM 80 N PHE A 6 -8.530 0.897 2.500 1.00 0.00 N ATOM 81 CA PHE A 6 -7.374 0.167 2.002 1.00 0.00 C ATOM 82 C PHE A 6 -6.753 0.900 0.817 1.00 0.00 C ATOM 83 O PHE A 6 -5.538 1.079 0.758 1.00 0.00 O ATOM 84 CB PHE A 6 -7.791 -1.246 1.574 1.00 0.00 C ATOM 85 CG PHE A 6 -7.473 -2.248 2.666 1.00 0.00 C ATOM 86 CD1 PHE A 6 -6.177 -2.333 3.196 1.00 0.00 C ATOM 87 CD2 PHE A 6 -8.476 -3.104 3.133 1.00 0.00 C ATOM 88 CE1 PHE A 6 -5.888 -3.274 4.191 1.00 0.00 C ATOM 89 CE2 PHE A 6 -8.187 -4.043 4.131 1.00 0.00 C ATOM 90 CZ PHE A 6 -6.893 -4.130 4.659 1.00 0.00 C ATOM 0 H PHE A 6 -9.384 0.345 2.574 1.00 0.00 H new ATOM 0 HA PHE A 6 -6.636 0.099 2.801 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -8.858 -1.265 1.354 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -7.272 -1.522 0.656 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -5.402 -1.672 2.836 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -9.473 -3.041 2.724 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -4.890 -3.340 4.598 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -8.963 -4.701 4.494 1.00 0.00 H new ATOM 0 HZ PHE A 6 -6.670 -4.856 5.426 1.00 0.00 H new ATOM 100 N ARG A 7 -7.590 1.321 -0.126 1.00 0.00 N ATOM 101 CA ARG A 7 -7.096 2.031 -1.300 1.00 0.00 C ATOM 102 C ARG A 7 -6.192 3.179 -0.866 1.00 0.00 C ATOM 103 O ARG A 7 -5.151 3.427 -1.474 1.00 0.00 O ATOM 104 CB ARG A 7 -8.277 2.573 -2.124 1.00 0.00 C ATOM 105 CG ARG A 7 -8.497 1.696 -3.366 1.00 0.00 C ATOM 106 CD ARG A 7 -8.978 0.297 -2.947 1.00 0.00 C ATOM 107 NE ARG A 7 -10.239 -0.054 -3.615 1.00 0.00 N ATOM 108 CZ ARG A 7 -11.272 0.785 -3.682 1.00 0.00 C ATOM 109 NH1 ARG A 7 -11.217 1.950 -3.100 1.00 0.00 N ATOM 110 NH2 ARG A 7 -12.353 0.432 -4.322 1.00 0.00 N ATOM 0 H ARG A 7 -8.601 1.185 -0.102 1.00 0.00 H new ATOM 0 HA ARG A 7 -6.523 1.340 -1.919 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -9.180 2.588 -1.514 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -8.079 3.602 -2.425 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -9.233 2.160 -4.023 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -7.569 1.615 -3.933 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -8.215 -0.442 -3.193 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -9.115 0.265 -1.866 1.00 0.00 H new ATOM 0 HE ARG A 7 -10.327 -0.975 -4.044 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -10.379 2.225 -2.588 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -12.012 2.586 -3.156 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -12.405 -0.483 -4.769 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -13.146 1.072 -4.375 1.00 0.00 H new ATOM 124 N LYS A 8 -6.591 3.867 0.198 1.00 0.00 N ATOM 125 CA LYS A 8 -5.801 4.976 0.711 1.00 0.00 C ATOM 126 C LYS A 8 -4.545 4.453 1.399 1.00 0.00 C ATOM 127 O LYS A 8 -3.465 5.027 1.263 1.00 0.00 O ATOM 128 CB LYS A 8 -6.625 5.794 1.711 1.00 0.00 C ATOM 129 CG LYS A 8 -5.932 7.138 1.978 1.00 0.00 C ATOM 130 CD LYS A 8 -6.246 7.614 3.403 1.00 0.00 C ATOM 131 CE LYS A 8 -5.240 7.008 4.387 1.00 0.00 C ATOM 132 NZ LYS A 8 -5.522 7.512 5.761 1.00 0.00 N ATOM 0 H LYS A 8 -7.449 3.678 0.717 1.00 0.00 H new ATOM 0 HA LYS A 8 -5.515 5.613 -0.126 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -7.628 5.963 1.318 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -6.737 5.240 2.643 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.855 7.033 1.849 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -6.269 7.881 1.255 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -6.204 8.702 3.450 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -7.259 7.322 3.679 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -5.306 5.920 4.367 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -4.224 7.271 4.093 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -4.839 7.101 6.429 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -5.438 8.549 5.775 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -6.486 7.239 6.040 1.00 0.00 H new ATOM 146 N SER A 9 -4.697 3.357 2.138 1.00 0.00 N ATOM 147 CA SER A 9 -3.567 2.765 2.842 1.00 0.00 C ATOM 148 C SER A 9 -2.618 2.093 1.857 1.00 0.00 C ATOM 149 O SER A 9 -1.416 2.357 1.868 1.00 0.00 O ATOM 150 CB SER A 9 -4.064 1.738 3.858 1.00 0.00 C ATOM 151 OG SER A 9 -3.007 1.411 4.751 1.00 0.00 O ATOM 0 H SER A 9 -5.582 2.866 2.263 1.00 0.00 H new ATOM 0 HA SER A 9 -3.031 3.558 3.363 1.00 0.00 H new ATOM 0 HB2 SER A 9 -4.913 2.139 4.412 1.00 0.00 H new ATOM 0 HB3 SER A 9 -4.413 0.842 3.345 1.00 0.00 H new ATOM 0 HG SER A 9 -3.323 0.753 5.405 1.00 0.00 H new ATOM 157 N LYS A 10 -3.162 1.234 0.999 1.00 0.00 N ATOM 158 CA LYS A 10 -2.343 0.540 0.013 1.00 0.00 C ATOM 159 C LYS A 10 -1.473 1.547 -0.733 1.00 0.00 C ATOM 160 O LYS A 10 -0.291 1.300 -0.972 1.00 0.00 O ATOM 161 CB LYS A 10 -3.238 -0.217 -0.985 1.00 0.00 C ATOM 162 CG LYS A 10 -3.255 -1.712 -0.648 1.00 0.00 C ATOM 163 CD LYS A 10 -3.968 -1.930 0.684 1.00 0.00 C ATOM 164 CE LYS A 10 -4.061 -3.430 0.977 1.00 0.00 C ATOM 165 NZ LYS A 10 -5.199 -4.015 0.213 1.00 0.00 N ATOM 0 H LYS A 10 -4.155 1.004 0.967 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.704 -0.178 0.527 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.252 0.183 -0.952 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -2.870 -0.069 -2.000 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.761 -2.267 -1.438 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.236 -2.094 -0.593 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.427 -1.426 1.485 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -4.966 -1.493 0.650 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -3.130 -3.924 0.699 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -4.203 -3.595 2.045 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -5.813 -4.549 0.860 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -5.747 -3.252 -0.233 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -4.832 -4.653 -0.522 1.00 0.00 H new ATOM 179 N GLU A 11 -2.059 2.687 -1.080 1.00 0.00 N ATOM 180 CA GLU A 11 -1.314 3.725 -1.777 1.00 0.00 C ATOM 181 C GLU A 11 -0.194 4.237 -0.878 1.00 0.00 C ATOM 182 O GLU A 11 0.919 4.498 -1.336 1.00 0.00 O ATOM 183 CB GLU A 11 -2.245 4.879 -2.157 1.00 0.00 C ATOM 184 CG GLU A 11 -3.116 4.464 -3.345 1.00 0.00 C ATOM 185 CD GLU A 11 -4.293 5.423 -3.489 1.00 0.00 C ATOM 186 OE1 GLU A 11 -4.348 6.381 -2.736 1.00 0.00 O ATOM 187 OE2 GLU A 11 -5.124 5.184 -4.352 1.00 0.00 O ATOM 0 H GLU A 11 -3.036 2.913 -0.892 1.00 0.00 H new ATOM 0 HA GLU A 11 -0.886 3.307 -2.688 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -2.874 5.147 -1.308 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -1.660 5.763 -2.413 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -2.522 4.464 -4.259 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -3.480 3.447 -3.202 1.00 0.00 H new ATOM 194 N LYS A 12 -0.500 4.368 0.410 1.00 0.00 N ATOM 195 CA LYS A 12 0.483 4.838 1.375 1.00 0.00 C ATOM 196 C LYS A 12 1.689 3.901 1.395 1.00 0.00 C ATOM 197 O LYS A 12 2.834 4.349 1.432 1.00 0.00 O ATOM 198 CB LYS A 12 -0.152 4.906 2.770 1.00 0.00 C ATOM 199 CG LYS A 12 0.382 6.124 3.529 1.00 0.00 C ATOM 200 CD LYS A 12 -0.350 6.253 4.869 1.00 0.00 C ATOM 201 CE LYS A 12 0.115 5.154 5.831 1.00 0.00 C ATOM 202 NZ LYS A 12 -0.669 3.911 5.584 1.00 0.00 N ATOM 0 H LYS A 12 -1.416 4.156 0.806 1.00 0.00 H new ATOM 0 HA LYS A 12 0.818 5.834 1.085 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -1.237 4.969 2.682 1.00 0.00 H new ATOM 0 HB3 LYS A 12 0.071 3.995 3.325 1.00 0.00 H new ATOM 0 HG2 LYS A 12 1.454 6.020 3.697 1.00 0.00 H new ATOM 0 HG3 LYS A 12 0.238 7.027 2.936 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -0.158 7.234 5.304 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -1.426 6.179 4.713 1.00 0.00 H new ATOM 0 HE2 LYS A 12 1.178 4.960 5.691 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -0.016 5.480 6.863 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -1.071 3.570 6.481 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -1.438 4.113 4.914 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -0.045 3.181 5.185 1.00 0.00 H new ATOM 216 N ILE A 13 1.421 2.597 1.357 1.00 0.00 N ATOM 217 CA ILE A 13 2.477 1.612 1.361 1.00 0.00 C ATOM 218 C ILE A 13 3.327 1.771 0.104 1.00 0.00 C ATOM 219 O ILE A 13 4.550 1.724 0.165 1.00 0.00 O ATOM 220 CB ILE A 13 1.853 0.212 1.401 1.00 0.00 C ATOM 221 CG1 ILE A 13 1.411 -0.135 2.830 1.00 0.00 C ATOM 222 CG2 ILE A 13 2.872 -0.822 0.938 1.00 0.00 C ATOM 223 CD1 ILE A 13 0.143 0.636 3.195 1.00 0.00 C ATOM 0 H ILE A 13 0.479 2.208 1.323 1.00 0.00 H new ATOM 0 HA ILE A 13 3.112 1.751 2.236 1.00 0.00 H new ATOM 0 HB ILE A 13 0.986 0.203 0.740 1.00 0.00 H new ATOM 0 HG12 ILE A 13 1.229 -1.207 2.912 1.00 0.00 H new ATOM 0 HG13 ILE A 13 2.208 0.108 3.533 1.00 0.00 H new ATOM 0 HG21 ILE A 13 2.423 -1.815 0.969 1.00 0.00 H new ATOM 0 HG22 ILE A 13 3.182 -0.596 -0.082 1.00 0.00 H new ATOM 0 HG23 ILE A 13 3.741 -0.797 1.596 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -0.159 0.380 4.211 1.00 0.00 H new ATOM 0 HD12 ILE A 13 0.338 1.707 3.133 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -0.656 0.372 2.502 1.00 0.00 H new ATOM 235 N GLY A 14 2.669 1.958 -1.033 1.00 0.00 N ATOM 236 CA GLY A 14 3.382 2.116 -2.292 1.00 0.00 C ATOM 237 C GLY A 14 4.480 3.159 -2.157 1.00 0.00 C ATOM 238 O GLY A 14 5.602 2.957 -2.618 1.00 0.00 O ATOM 0 H GLY A 14 1.653 2.004 -1.109 1.00 0.00 H new ATOM 0 HA2 GLY A 14 3.814 1.162 -2.594 1.00 0.00 H new ATOM 0 HA3 GLY A 14 2.685 2.413 -3.076 1.00 0.00 H new ATOM 242 N LYS A 15 4.154 4.272 -1.513 1.00 0.00 N ATOM 243 CA LYS A 15 5.131 5.331 -1.315 1.00 0.00 C ATOM 244 C LYS A 15 6.134 4.919 -0.243 1.00 0.00 C ATOM 245 O LYS A 15 7.342 4.930 -0.475 1.00 0.00 O ATOM 246 CB LYS A 15 4.421 6.625 -0.899 1.00 0.00 C ATOM 247 CG LYS A 15 3.996 7.404 -2.146 1.00 0.00 C ATOM 248 CD LYS A 15 3.047 6.548 -2.986 1.00 0.00 C ATOM 249 CE LYS A 15 2.365 7.423 -4.040 1.00 0.00 C ATOM 250 NZ LYS A 15 1.499 6.574 -4.906 1.00 0.00 N ATOM 0 H LYS A 15 3.231 4.463 -1.123 1.00 0.00 H new ATOM 0 HA LYS A 15 5.663 5.503 -2.250 1.00 0.00 H new ATOM 0 HB2 LYS A 15 3.548 6.392 -0.289 1.00 0.00 H new ATOM 0 HB3 LYS A 15 5.085 7.235 -0.286 1.00 0.00 H new ATOM 0 HG2 LYS A 15 3.505 8.333 -1.857 1.00 0.00 H new ATOM 0 HG3 LYS A 15 4.873 7.676 -2.733 1.00 0.00 H new ATOM 0 HD2 LYS A 15 3.599 5.742 -3.469 1.00 0.00 H new ATOM 0 HD3 LYS A 15 2.298 6.082 -2.346 1.00 0.00 H new ATOM 0 HE2 LYS A 15 1.767 8.195 -3.556 1.00 0.00 H new ATOM 0 HE3 LYS A 15 3.115 7.933 -4.645 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 1.035 7.168 -5.622 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 2.081 5.853 -5.378 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 0.776 6.107 -4.322 1.00 0.00 H new ATOM 264 N GLU A 16 5.624 4.543 0.924 1.00 0.00 N ATOM 265 CA GLU A 16 6.488 4.116 2.015 1.00 0.00 C ATOM 266 C GLU A 16 7.297 2.896 1.586 1.00 0.00 C ATOM 267 O GLU A 16 8.484 2.786 1.890 1.00 0.00 O ATOM 268 CB GLU A 16 5.648 3.769 3.246 1.00 0.00 C ATOM 269 CG GLU A 16 5.147 5.057 3.903 1.00 0.00 C ATOM 270 CD GLU A 16 6.288 5.736 4.653 1.00 0.00 C ATOM 271 OE1 GLU A 16 6.660 5.237 5.702 1.00 0.00 O ATOM 272 OE2 GLU A 16 6.771 6.745 4.168 1.00 0.00 O ATOM 0 H GLU A 16 4.627 4.525 1.137 1.00 0.00 H new ATOM 0 HA GLU A 16 7.168 4.930 2.266 1.00 0.00 H new ATOM 0 HB2 GLU A 16 4.803 3.143 2.958 1.00 0.00 H new ATOM 0 HB3 GLU A 16 6.244 3.194 3.955 1.00 0.00 H new ATOM 0 HG2 GLU A 16 4.747 5.730 3.145 1.00 0.00 H new ATOM 0 HG3 GLU A 16 4.332 4.831 4.591 1.00 0.00 H new ATOM 279 N PHE A 17 6.642 1.986 0.872 1.00 0.00 N ATOM 280 CA PHE A 17 7.304 0.777 0.399 1.00 0.00 C ATOM 281 C PHE A 17 8.503 1.128 -0.471 1.00 0.00 C ATOM 282 O PHE A 17 9.586 0.569 -0.302 1.00 0.00 O ATOM 283 CB PHE A 17 6.323 -0.067 -0.411 1.00 0.00 C ATOM 284 CG PHE A 17 6.975 -1.356 -0.834 1.00 0.00 C ATOM 285 CD1 PHE A 17 7.306 -2.314 0.129 1.00 0.00 C ATOM 286 CD2 PHE A 17 7.235 -1.603 -2.186 1.00 0.00 C ATOM 287 CE1 PHE A 17 7.898 -3.519 -0.257 1.00 0.00 C ATOM 288 CE2 PHE A 17 7.825 -2.809 -2.575 1.00 0.00 C ATOM 289 CZ PHE A 17 8.159 -3.768 -1.610 1.00 0.00 C ATOM 0 H PHE A 17 5.659 2.062 0.610 1.00 0.00 H new ATOM 0 HA PHE A 17 7.649 0.212 1.265 1.00 0.00 H new ATOM 0 HB2 PHE A 17 5.435 -0.278 0.185 1.00 0.00 H new ATOM 0 HB3 PHE A 17 5.993 0.488 -1.289 1.00 0.00 H new ATOM 0 HD1 PHE A 17 7.104 -2.122 1.172 1.00 0.00 H new ATOM 0 HD2 PHE A 17 6.980 -0.862 -2.929 1.00 0.00 H new ATOM 0 HE1 PHE A 17 8.154 -4.258 0.488 1.00 0.00 H new ATOM 0 HE2 PHE A 17 8.023 -3.001 -3.619 1.00 0.00 H new ATOM 0 HZ PHE A 17 8.618 -4.699 -1.909 1.00 0.00 H new ATOM 299 N LYS A 18 8.302 2.053 -1.407 1.00 0.00 N ATOM 300 CA LYS A 18 9.378 2.460 -2.302 1.00 0.00 C ATOM 301 C LYS A 18 10.533 3.068 -1.511 1.00 0.00 C ATOM 302 O LYS A 18 11.694 2.961 -1.908 1.00 0.00 O ATOM 303 CB LYS A 18 8.843 3.473 -3.327 1.00 0.00 C ATOM 304 CG LYS A 18 9.395 3.152 -4.722 1.00 0.00 C ATOM 305 CD LYS A 18 8.560 2.038 -5.365 1.00 0.00 C ATOM 306 CE LYS A 18 9.340 1.414 -6.524 1.00 0.00 C ATOM 307 NZ LYS A 18 8.563 0.274 -7.089 1.00 0.00 N ATOM 0 H LYS A 18 7.414 2.529 -1.563 1.00 0.00 H new ATOM 0 HA LYS A 18 9.750 1.581 -2.828 1.00 0.00 H new ATOM 0 HB2 LYS A 18 7.753 3.445 -3.343 1.00 0.00 H new ATOM 0 HB3 LYS A 18 9.132 4.483 -3.037 1.00 0.00 H new ATOM 0 HG2 LYS A 18 9.371 4.045 -5.347 1.00 0.00 H new ATOM 0 HG3 LYS A 18 10.437 2.842 -4.649 1.00 0.00 H new ATOM 0 HD2 LYS A 18 8.320 1.276 -4.624 1.00 0.00 H new ATOM 0 HD3 LYS A 18 7.614 2.441 -5.726 1.00 0.00 H new ATOM 0 HE2 LYS A 18 9.524 2.161 -7.296 1.00 0.00 H new ATOM 0 HE3 LYS A 18 10.314 1.068 -6.177 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 9.093 -0.151 -7.877 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 8.409 -0.441 -6.350 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 7.644 0.618 -7.435 1.00 0.00 H new ATOM 321 N ARG A 19 10.209 3.696 -0.386 1.00 0.00 N ATOM 322 CA ARG A 19 11.229 4.307 0.460 1.00 0.00 C ATOM 323 C ARG A 19 11.835 3.264 1.392 1.00 0.00 C ATOM 324 O ARG A 19 13.055 3.142 1.500 1.00 0.00 O ATOM 325 CB ARG A 19 10.610 5.434 1.292 1.00 0.00 C ATOM 326 CG ARG A 19 10.033 6.514 0.365 1.00 0.00 C ATOM 327 CD ARG A 19 11.050 7.644 0.187 1.00 0.00 C ATOM 328 NE ARG A 19 11.215 8.375 1.438 1.00 0.00 N ATOM 329 CZ ARG A 19 12.249 9.187 1.629 1.00 0.00 C ATOM 330 NH1 ARG A 19 13.139 9.342 0.687 1.00 0.00 N ATOM 331 NH2 ARG A 19 12.377 9.829 2.758 1.00 0.00 N ATOM 0 H ARG A 19 9.255 3.795 -0.040 1.00 0.00 H new ATOM 0 HA ARG A 19 12.013 4.715 -0.179 1.00 0.00 H new ATOM 0 HB2 ARG A 19 9.824 5.035 1.933 1.00 0.00 H new ATOM 0 HB3 ARG A 19 11.364 5.870 1.947 1.00 0.00 H new ATOM 0 HG2 ARG A 19 9.785 6.080 -0.604 1.00 0.00 H new ATOM 0 HG3 ARG A 19 9.107 6.909 0.784 1.00 0.00 H new ATOM 0 HD2 ARG A 19 12.008 7.234 -0.132 1.00 0.00 H new ATOM 0 HD3 ARG A 19 10.717 8.323 -0.598 1.00 0.00 H new ATOM 0 HE ARG A 19 10.524 8.261 2.180 1.00 0.00 H new ATOM 0 HH11 ARG A 19 13.040 8.840 -0.195 1.00 0.00 H new ATOM 0 HH12 ARG A 19 13.933 9.965 0.833 1.00 0.00 H new ATOM 0 HH21 ARG A 19 11.683 9.708 3.495 1.00 0.00 H new ATOM 0 HH22 ARG A 19 13.171 10.452 2.903 1.00 0.00 H new ATOM 345 N ILE A 20 10.967 2.515 2.065 1.00 0.00 N ATOM 346 CA ILE A 20 11.406 1.485 2.990 1.00 0.00 C ATOM 347 C ILE A 20 12.172 0.383 2.258 1.00 0.00 C ATOM 348 O ILE A 20 13.104 -0.207 2.805 1.00 0.00 O ATOM 349 CB ILE A 20 10.178 0.899 3.708 1.00 0.00 C ATOM 350 CG1 ILE A 20 10.548 0.553 5.148 1.00 0.00 C ATOM 351 CG2 ILE A 20 9.682 -0.361 2.991 1.00 0.00 C ATOM 352 CD1 ILE A 20 9.300 0.081 5.898 1.00 0.00 C ATOM 0 H ILE A 20 9.954 2.605 1.984 1.00 0.00 H new ATOM 0 HA ILE A 20 12.082 1.928 3.722 1.00 0.00 H new ATOM 0 HB ILE A 20 9.381 1.642 3.698 1.00 0.00 H new ATOM 0 HG12 ILE A 20 11.310 -0.227 5.161 1.00 0.00 H new ATOM 0 HG13 ILE A 20 10.975 1.424 5.644 1.00 0.00 H new ATOM 0 HG21 ILE A 20 8.813 -0.760 3.515 1.00 0.00 H new ATOM 0 HG22 ILE A 20 9.405 -0.112 1.967 1.00 0.00 H new ATOM 0 HG23 ILE A 20 10.474 -1.109 2.981 1.00 0.00 H new ATOM 0 HD11 ILE A 20 9.565 -0.166 6.926 1.00 0.00 H new ATOM 0 HD12 ILE A 20 8.553 0.875 5.896 1.00 0.00 H new ATOM 0 HD13 ILE A 20 8.892 -0.802 5.406 1.00 0.00 H new ATOM 364 N VAL A 21 11.764 0.108 1.025 1.00 0.00 N ATOM 365 CA VAL A 21 12.409 -0.932 0.227 1.00 0.00 C ATOM 366 C VAL A 21 13.521 -0.336 -0.630 1.00 0.00 C ATOM 367 O VAL A 21 14.020 -0.972 -1.551 1.00 0.00 O ATOM 368 CB VAL A 21 11.360 -1.631 -0.653 1.00 0.00 C ATOM 369 CG1 VAL A 21 11.133 -0.838 -1.947 1.00 0.00 C ATOM 370 CG2 VAL A 21 11.837 -3.045 -0.998 1.00 0.00 C ATOM 0 H VAL A 21 10.994 0.586 0.557 1.00 0.00 H new ATOM 0 HA VAL A 21 12.857 -1.668 0.895 1.00 0.00 H new ATOM 0 HB VAL A 21 10.421 -1.685 -0.102 1.00 0.00 H new ATOM 0 HG11 VAL A 21 10.388 -1.346 -2.559 1.00 0.00 H new ATOM 0 HG12 VAL A 21 10.780 0.164 -1.703 1.00 0.00 H new ATOM 0 HG13 VAL A 21 12.070 -0.768 -2.500 1.00 0.00 H new ATOM 0 HG21 VAL A 21 11.092 -3.538 -1.622 1.00 0.00 H new ATOM 0 HG22 VAL A 21 12.782 -2.989 -1.538 1.00 0.00 H new ATOM 0 HG23 VAL A 21 11.977 -3.616 -0.080 1.00 0.00 H new