USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 231 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 GLN : amide:sc= -1.02 X(o=-1,f=-1) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.455 USER MOD Single : A 17 GLN : amide:sc= -0.309 X(o=-0.31,f=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 GLN : amide:sc= 0.907 K(o=0.91,f=-0.8) USER MOD Single : A 28 GLN : amide:sc= -0.114 K(o=-0.11,f=-4.2!) USER MOD Single : A 29 MET CE :methyl -173:sc= 0 (180deg=-0.108) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 74 N GLN A 5 -9.062 -6.300 1.243 1.00 0.00 N ATOM 75 CA GLN A 5 -9.522 -6.232 2.618 1.00 0.00 C ATOM 76 C GLN A 5 -8.417 -6.619 3.613 1.00 0.00 C ATOM 77 O GLN A 5 -8.194 -5.904 4.587 1.00 0.00 O ATOM 78 CB GLN A 5 -10.778 -7.092 2.729 1.00 0.00 C ATOM 79 CG GLN A 5 -11.970 -6.316 2.159 1.00 0.00 C ATOM 80 CD GLN A 5 -11.881 -6.068 0.649 1.00 0.00 C ATOM 81 OE1 GLN A 5 -11.980 -7.010 -0.133 1.00 0.00 O ATOM 82 NE2 GLN A 5 -11.681 -4.817 0.219 1.00 0.00 N ATOM 0 HA GLN A 5 -9.775 -5.207 2.888 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -10.643 -8.027 2.185 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -10.963 -7.354 3.771 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -12.886 -6.866 2.374 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -12.046 -5.357 2.672 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -11.603 -4.053 0.891 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -11.607 -4.627 -0.780 1.00 0.00 H new ATOM 91 N ASP A 6 -7.716 -7.740 3.381 1.00 0.00 N ATOM 92 CA ASP A 6 -6.595 -8.182 4.221 1.00 0.00 C ATOM 93 C ASP A 6 -5.487 -7.120 4.226 1.00 0.00 C ATOM 94 O ASP A 6 -4.793 -6.925 5.223 1.00 0.00 O ATOM 95 CB ASP A 6 -6.020 -9.496 3.668 1.00 0.00 C ATOM 96 CG ASP A 6 -6.729 -10.728 4.226 1.00 0.00 C ATOM 97 OD1 ASP A 6 -7.937 -10.682 4.445 1.00 0.00 O ATOM 98 OD2 ASP A 6 -5.948 -11.827 4.439 1.00 0.00 O ATOM 0 H ASP A 6 -7.913 -8.367 2.601 1.00 0.00 H new ATOM 0 HA ASP A 6 -6.959 -8.333 5.237 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -6.102 -9.495 2.581 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -4.958 -9.553 3.907 1.00 0.00 H new ATOM 104 N PHE A 7 -5.351 -6.423 3.097 1.00 0.00 N ATOM 105 CA PHE A 7 -4.522 -5.260 2.872 1.00 0.00 C ATOM 106 C PHE A 7 -4.832 -4.246 3.949 1.00 0.00 C ATOM 107 O PHE A 7 -3.925 -3.885 4.673 1.00 0.00 O ATOM 108 CB PHE A 7 -4.825 -4.744 1.464 1.00 0.00 C ATOM 109 CG PHE A 7 -4.191 -3.452 0.989 1.00 0.00 C ATOM 110 CD1 PHE A 7 -4.608 -2.204 1.497 1.00 0.00 C ATOM 111 CD2 PHE A 7 -3.279 -3.498 -0.081 1.00 0.00 C ATOM 112 CE1 PHE A 7 -4.230 -1.021 0.843 1.00 0.00 C ATOM 113 CE2 PHE A 7 -2.927 -2.318 -0.754 1.00 0.00 C ATOM 114 CZ PHE A 7 -3.434 -1.088 -0.311 1.00 0.00 C ATOM 0 H PHE A 7 -5.863 -6.686 2.255 1.00 0.00 H new ATOM 0 HA PHE A 7 -3.456 -5.482 2.929 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -4.538 -5.526 0.761 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.906 -4.625 1.385 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -5.217 -2.159 2.388 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -2.850 -4.441 -0.385 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -4.550 -0.063 1.226 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -2.269 -2.357 -1.609 1.00 0.00 H new ATOM 0 HZ PHE A 7 -3.210 -0.186 -0.862 1.00 0.00 H new ATOM 124 N VAL A 8 -6.091 -3.825 4.104 1.00 0.00 N ATOM 125 CA VAL A 8 -6.466 -2.843 5.114 1.00 0.00 C ATOM 126 C VAL A 8 -6.027 -3.277 6.516 1.00 0.00 C ATOM 127 O VAL A 8 -5.700 -2.416 7.330 1.00 0.00 O ATOM 128 CB VAL A 8 -7.972 -2.539 5.011 1.00 0.00 C ATOM 129 CG1 VAL A 8 -8.584 -1.998 6.311 1.00 0.00 C ATOM 130 CG2 VAL A 8 -8.164 -1.503 3.903 1.00 0.00 C ATOM 0 H VAL A 8 -6.871 -4.155 3.535 1.00 0.00 H new ATOM 0 HA VAL A 8 -5.933 -1.911 4.923 1.00 0.00 H new ATOM 0 HB VAL A 8 -8.484 -3.478 4.798 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -9.647 -1.807 6.161 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -8.456 -2.732 7.107 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -8.085 -1.070 6.590 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -9.224 -1.266 3.806 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -7.611 -0.597 4.152 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -7.794 -1.906 2.960 1.00 0.00 H new ATOM 140 N SER A 9 -5.966 -4.587 6.793 1.00 0.00 N ATOM 141 CA SER A 9 -5.486 -5.056 8.091 1.00 0.00 C ATOM 142 C SER A 9 -3.985 -4.771 8.256 1.00 0.00 C ATOM 143 O SER A 9 -3.562 -4.248 9.284 1.00 0.00 O ATOM 144 CB SER A 9 -5.814 -6.542 8.282 1.00 0.00 C ATOM 145 OG SER A 9 -5.577 -6.918 9.621 1.00 0.00 O ATOM 0 H SER A 9 -6.239 -5.326 6.145 1.00 0.00 H new ATOM 0 HA SER A 9 -6.005 -4.504 8.875 1.00 0.00 H new ATOM 0 HB2 SER A 9 -6.856 -6.730 8.021 1.00 0.00 H new ATOM 0 HB3 SER A 9 -5.204 -7.147 7.612 1.00 0.00 H new ATOM 0 HG SER A 9 -5.790 -7.868 9.737 1.00 0.00 H new ATOM 151 N VAL A 10 -3.189 -5.109 7.235 1.00 0.00 N ATOM 152 CA VAL A 10 -1.731 -4.999 7.234 1.00 0.00 C ATOM 153 C VAL A 10 -1.259 -3.550 7.022 1.00 0.00 C ATOM 154 O VAL A 10 -0.210 -3.157 7.531 1.00 0.00 O ATOM 155 CB VAL A 10 -1.182 -5.945 6.148 1.00 0.00 C ATOM 156 CG1 VAL A 10 0.329 -5.785 5.928 1.00 0.00 C ATOM 157 CG2 VAL A 10 -1.470 -7.407 6.516 1.00 0.00 C ATOM 0 H VAL A 10 -3.557 -5.479 6.359 1.00 0.00 H new ATOM 0 HA VAL A 10 -1.344 -5.292 8.210 1.00 0.00 H new ATOM 0 HB VAL A 10 -1.691 -5.674 5.223 1.00 0.00 H new ATOM 0 HG11 VAL A 10 0.659 -6.476 5.152 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.545 -4.762 5.619 1.00 0.00 H new ATOM 0 HG13 VAL A 10 0.857 -6.003 6.856 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -1.076 -8.062 5.739 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -0.993 -7.644 7.467 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.546 -7.555 6.604 1.00 0.00 H new ATOM 167 N PHE A 11 -2.017 -2.770 6.247 1.00 0.00 N ATOM 168 CA PHE A 11 -1.694 -1.429 5.798 1.00 0.00 C ATOM 169 C PHE A 11 -2.168 -0.438 6.849 1.00 0.00 C ATOM 170 O PHE A 11 -1.461 0.521 7.153 1.00 0.00 O ATOM 171 CB PHE A 11 -2.349 -1.176 4.425 1.00 0.00 C ATOM 172 CG PHE A 11 -1.566 -1.742 3.245 1.00 0.00 C ATOM 173 CD1 PHE A 11 -1.244 -3.113 3.192 1.00 0.00 C ATOM 174 CD2 PHE A 11 -1.152 -0.900 2.194 1.00 0.00 C ATOM 175 CE1 PHE A 11 -0.551 -3.643 2.093 1.00 0.00 C ATOM 176 CE2 PHE A 11 -0.457 -1.432 1.091 1.00 0.00 C ATOM 177 CZ PHE A 11 -0.191 -2.811 1.026 1.00 0.00 C ATOM 0 H PHE A 11 -2.924 -3.083 5.900 1.00 0.00 H new ATOM 0 HA PHE A 11 -0.618 -1.307 5.674 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -3.348 -1.611 4.426 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -2.470 -0.102 4.285 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -1.533 -3.762 4.005 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -1.368 0.157 2.234 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -0.295 -4.692 2.070 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -0.128 -0.781 0.295 1.00 0.00 H new ATOM 0 HZ PHE A 11 0.291 -3.228 0.154 1.00 0.00 H new ATOM 187 N GLY A 12 -3.373 -0.667 7.381 1.00 0.00 N ATOM 188 CA GLY A 12 -3.991 0.221 8.344 1.00 0.00 C ATOM 189 C GLY A 12 -4.659 1.402 7.644 1.00 0.00 C ATOM 190 O GLY A 12 -5.081 2.335 8.327 1.00 0.00 O ATOM 0 H GLY A 12 -3.942 -1.481 7.148 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -4.731 -0.327 8.928 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -3.239 0.586 9.044 1.00 0.00 H new ATOM 194 N ILE A 13 -4.736 1.387 6.301 1.00 0.00 N ATOM 195 CA ILE A 13 -5.292 2.491 5.529 1.00 0.00 C ATOM 196 C ILE A 13 -6.194 1.973 4.412 1.00 0.00 C ATOM 197 O ILE A 13 -5.914 0.948 3.792 1.00 0.00 O ATOM 198 CB ILE A 13 -4.197 3.429 4.987 1.00 0.00 C ATOM 199 CG1 ILE A 13 -3.250 2.781 3.964 1.00 0.00 C ATOM 200 CG2 ILE A 13 -3.401 4.055 6.143 1.00 0.00 C ATOM 201 CD1 ILE A 13 -2.460 3.835 3.185 1.00 0.00 C ATOM 0 H ILE A 13 -4.413 0.606 5.730 1.00 0.00 H new ATOM 0 HA ILE A 13 -5.904 3.087 6.206 1.00 0.00 H new ATOM 0 HB ILE A 13 -4.726 4.208 4.438 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -2.559 2.113 4.478 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -3.826 2.170 3.269 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -2.632 4.714 5.740 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -4.074 4.629 6.779 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -2.931 3.266 6.730 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -1.801 3.341 2.471 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -3.151 4.486 2.650 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -1.864 4.429 3.878 1.00 0.00 H new ATOM 213 N THR A 14 -7.282 2.713 4.185 1.00 0.00 N ATOM 214 CA THR A 14 -8.350 2.410 3.245 1.00 0.00 C ATOM 215 C THR A 14 -7.960 2.534 1.783 1.00 0.00 C ATOM 216 O THR A 14 -6.970 3.164 1.426 1.00 0.00 O ATOM 217 CB THR A 14 -9.626 3.233 3.581 1.00 0.00 C ATOM 218 OG1 THR A 14 -10.164 3.902 2.467 1.00 0.00 O ATOM 219 CG2 THR A 14 -9.436 4.360 4.604 1.00 0.00 C ATOM 0 H THR A 14 -7.445 3.588 4.683 1.00 0.00 H new ATOM 0 HA THR A 14 -8.571 1.351 3.375 1.00 0.00 H new ATOM 0 HB THR A 14 -10.273 2.449 3.974 1.00 0.00 H new ATOM 0 HG1 THR A 14 -10.963 4.400 2.739 1.00 0.00 H new ATOM 0 HG21 THR A 14 -10.386 4.869 4.765 1.00 0.00 H new ATOM 0 HG22 THR A 14 -9.085 3.940 5.547 1.00 0.00 H new ATOM 0 HG23 THR A 14 -8.702 5.073 4.228 1.00 0.00 H new ATOM 227 N ARG A 15 -8.807 1.911 0.960 1.00 0.00 N ATOM 228 CA ARG A 15 -8.864 2.005 -0.482 1.00 0.00 C ATOM 229 C ARG A 15 -8.883 3.474 -0.891 1.00 0.00 C ATOM 230 O ARG A 15 -8.169 3.877 -1.808 1.00 0.00 O ATOM 231 CB ARG A 15 -10.191 1.333 -0.897 1.00 0.00 C ATOM 232 CG ARG A 15 -10.032 0.137 -1.822 1.00 0.00 C ATOM 233 CD ARG A 15 -9.066 -0.922 -1.290 1.00 0.00 C ATOM 234 NE ARG A 15 -7.825 -0.896 -2.065 1.00 0.00 N ATOM 235 CZ ARG A 15 -6.735 -1.635 -1.820 1.00 0.00 C ATOM 236 NH1 ARG A 15 -6.708 -2.489 -0.790 1.00 0.00 N ATOM 237 NH2 ARG A 15 -5.665 -1.520 -2.617 1.00 0.00 N ATOM 0 H ARG A 15 -9.522 1.281 1.323 1.00 0.00 H new ATOM 0 HA ARG A 15 -8.006 1.528 -0.956 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -10.718 1.013 0.002 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -10.821 2.075 -1.388 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -11.008 -0.321 -1.982 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -9.680 0.484 -2.793 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -8.852 -0.736 -0.238 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -9.524 -1.909 -1.353 1.00 0.00 H new ATOM 0 HE ARG A 15 -7.787 -0.260 -2.861 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -7.522 -2.582 -0.183 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -5.873 -3.047 -0.612 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -5.683 -0.873 -3.405 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -4.832 -2.080 -2.436 1.00 0.00 H new ATOM 251 N GLY A 16 -9.707 4.262 -0.193 1.00 0.00 N ATOM 252 CA GLY A 16 -9.871 5.682 -0.441 1.00 0.00 C ATOM 253 C GLY A 16 -8.558 6.420 -0.203 1.00 0.00 C ATOM 254 O GLY A 16 -8.074 7.122 -1.091 1.00 0.00 O ATOM 0 H GLY A 16 -10.286 3.916 0.573 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -10.204 5.842 -1.466 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -10.645 6.084 0.212 1.00 0.00 H new ATOM 258 N GLN A 17 -7.976 6.255 0.991 1.00 0.00 N ATOM 259 CA GLN A 17 -6.759 6.969 1.351 1.00 0.00 C ATOM 260 C GLN A 17 -5.563 6.494 0.522 1.00 0.00 C ATOM 261 O GLN A 17 -4.704 7.299 0.169 1.00 0.00 O ATOM 262 CB GLN A 17 -6.500 6.860 2.858 1.00 0.00 C ATOM 263 CG GLN A 17 -5.433 7.870 3.298 1.00 0.00 C ATOM 264 CD GLN A 17 -5.356 7.942 4.817 1.00 0.00 C ATOM 265 OE1 GLN A 17 -5.807 8.910 5.424 1.00 0.00 O ATOM 266 NE2 GLN A 17 -4.798 6.904 5.435 1.00 0.00 N ATOM 0 H GLN A 17 -8.332 5.634 1.718 1.00 0.00 H new ATOM 0 HA GLN A 17 -6.898 8.024 1.116 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -7.425 7.039 3.405 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -6.175 5.849 3.104 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -4.463 7.582 2.893 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -5.668 8.855 2.893 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -4.436 6.121 4.891 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -4.732 6.892 6.453 1.00 0.00 H new ATOM 275 N PHE A 18 -5.508 5.200 0.180 1.00 0.00 N ATOM 276 CA PHE A 18 -4.442 4.649 -0.639 1.00 0.00 C ATOM 277 C PHE A 18 -4.513 5.238 -2.046 1.00 0.00 C ATOM 278 O PHE A 18 -3.497 5.673 -2.576 1.00 0.00 O ATOM 279 CB PHE A 18 -4.559 3.124 -0.659 1.00 0.00 C ATOM 280 CG PHE A 18 -3.467 2.432 -1.445 1.00 0.00 C ATOM 281 CD1 PHE A 18 -2.203 2.232 -0.860 1.00 0.00 C ATOM 282 CD2 PHE A 18 -3.714 1.970 -2.752 1.00 0.00 C ATOM 283 CE1 PHE A 18 -1.229 1.477 -1.535 1.00 0.00 C ATOM 284 CE2 PHE A 18 -2.728 1.242 -3.439 1.00 0.00 C ATOM 285 CZ PHE A 18 -1.494 0.973 -2.820 1.00 0.00 C ATOM 0 H PHE A 18 -6.205 4.513 0.468 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.471 4.912 -0.219 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -4.543 2.755 0.367 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -5.526 2.850 -1.081 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -1.982 2.659 0.107 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -4.662 2.175 -3.227 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -0.276 1.284 -1.066 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -2.918 0.889 -4.442 1.00 0.00 H new ATOM 0 HZ PHE A 18 -0.751 0.380 -3.332 1.00 0.00 H new ATOM 295 N ALA A 19 -5.714 5.288 -2.638 1.00 0.00 N ATOM 296 CA ALA A 19 -5.914 5.892 -3.948 1.00 0.00 C ATOM 297 C ALA A 19 -5.647 7.404 -3.937 1.00 0.00 C ATOM 298 O ALA A 19 -5.376 7.973 -4.994 1.00 0.00 O ATOM 299 CB ALA A 19 -7.340 5.606 -4.422 1.00 0.00 C ATOM 0 H ALA A 19 -6.565 4.912 -2.220 1.00 0.00 H new ATOM 0 HA ALA A 19 -5.196 5.449 -4.638 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -7.495 6.056 -5.403 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -7.492 4.529 -4.489 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -8.051 6.029 -3.712 1.00 0.00 H new ATOM 305 N ALA A 20 -5.670 8.045 -2.759 1.00 0.00 N ATOM 306 CA ALA A 20 -5.333 9.455 -2.601 1.00 0.00 C ATOM 307 C ALA A 20 -3.817 9.645 -2.500 1.00 0.00 C ATOM 308 O ALA A 20 -3.290 10.627 -3.021 1.00 0.00 O ATOM 309 CB ALA A 20 -6.048 10.032 -1.377 1.00 0.00 C ATOM 0 H ALA A 20 -5.927 7.588 -1.884 1.00 0.00 H new ATOM 0 HA ALA A 20 -5.673 9.998 -3.483 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -5.790 11.085 -1.268 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -7.126 9.934 -1.506 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -5.738 9.488 -0.485 1.00 0.00 H new ATOM 315 N LEU A 21 -3.117 8.715 -1.835 1.00 0.00 N ATOM 316 CA LEU A 21 -1.666 8.758 -1.684 1.00 0.00 C ATOM 317 C LEU A 21 -0.995 8.714 -3.066 1.00 0.00 C ATOM 318 O LEU A 21 -1.544 8.095 -3.976 1.00 0.00 O ATOM 319 CB LEU A 21 -1.198 7.562 -0.835 1.00 0.00 C ATOM 320 CG LEU A 21 -1.348 7.785 0.678 1.00 0.00 C ATOM 321 CD1 LEU A 21 -1.027 6.483 1.421 1.00 0.00 C ATOM 322 CD2 LEU A 21 -0.415 8.890 1.188 1.00 0.00 C ATOM 0 H LEU A 21 -3.550 7.908 -1.386 1.00 0.00 H new ATOM 0 HA LEU A 21 -1.385 9.684 -1.183 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -1.768 6.678 -1.122 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -0.152 7.354 -1.061 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.377 8.093 0.866 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -1.133 6.641 2.494 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -1.715 5.701 1.099 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -0.004 6.180 1.198 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -0.553 9.016 2.262 1.00 0.00 H new ATOM 0 HD22 LEU A 21 0.620 8.615 0.985 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.648 9.826 0.680 1.00 0.00 H new ATOM 334 N PRO A 22 0.181 9.347 -3.251 1.00 0.00 N ATOM 335 CA PRO A 22 0.918 9.318 -4.509 1.00 0.00 C ATOM 336 C PRO A 22 1.151 7.901 -5.030 1.00 0.00 C ATOM 337 O PRO A 22 1.361 6.982 -4.241 1.00 0.00 O ATOM 338 CB PRO A 22 2.262 9.983 -4.216 1.00 0.00 C ATOM 339 CG PRO A 22 1.945 10.941 -3.076 1.00 0.00 C ATOM 340 CD PRO A 22 0.877 10.185 -2.282 1.00 0.00 C ATOM 0 HA PRO A 22 0.347 9.831 -5.283 1.00 0.00 H new ATOM 0 HB2 PRO A 22 3.017 9.252 -3.927 1.00 0.00 H new ATOM 0 HB3 PRO A 22 2.647 10.511 -5.088 1.00 0.00 H new ATOM 0 HG2 PRO A 22 2.825 11.153 -2.469 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.574 11.898 -3.443 1.00 0.00 H new ATOM 0 HD2 PRO A 22 1.329 9.581 -1.496 1.00 0.00 H new ATOM 0 HD3 PRO A 22 0.188 10.876 -1.797 1.00 0.00 H new ATOM 348 N GLY A 23 1.155 7.739 -6.358 1.00 0.00 N ATOM 349 CA GLY A 23 1.395 6.465 -7.024 1.00 0.00 C ATOM 350 C GLY A 23 2.700 5.802 -6.577 1.00 0.00 C ATOM 351 O GLY A 23 2.767 4.577 -6.494 1.00 0.00 O ATOM 0 H GLY A 23 0.988 8.508 -7.007 1.00 0.00 H new ATOM 0 HA2 GLY A 23 0.562 5.791 -6.822 1.00 0.00 H new ATOM 0 HA3 GLY A 23 1.423 6.623 -8.102 1.00 0.00 H new ATOM 355 N TRP A 24 3.733 6.598 -6.262 1.00 0.00 N ATOM 356 CA TRP A 24 4.960 6.062 -5.696 1.00 0.00 C ATOM 357 C TRP A 24 4.687 5.472 -4.331 1.00 0.00 C ATOM 358 O TRP A 24 5.061 4.334 -4.087 1.00 0.00 O ATOM 359 CB TRP A 24 6.090 7.107 -5.667 1.00 0.00 C ATOM 360 CG TRP A 24 6.099 8.063 -4.510 1.00 0.00 C ATOM 361 CD1 TRP A 24 5.629 9.330 -4.505 1.00 0.00 C ATOM 362 CD2 TRP A 24 6.585 7.814 -3.156 1.00 0.00 C ATOM 363 NE1 TRP A 24 5.749 9.869 -3.240 1.00 0.00 N ATOM 364 CE2 TRP A 24 6.315 8.966 -2.363 1.00 0.00 C ATOM 365 CE3 TRP A 24 7.146 6.695 -2.499 1.00 0.00 C ATOM 366 CZ2 TRP A 24 6.598 9.012 -0.989 1.00 0.00 C ATOM 367 CZ3 TRP A 24 7.464 6.744 -1.130 1.00 0.00 C ATOM 368 CH2 TRP A 24 7.187 7.896 -0.373 1.00 0.00 C ATOM 0 H TRP A 24 3.734 7.610 -6.392 1.00 0.00 H new ATOM 0 HA TRP A 24 5.314 5.261 -6.345 1.00 0.00 H new ATOM 0 HB2 TRP A 24 7.043 6.577 -5.677 1.00 0.00 H new ATOM 0 HB3 TRP A 24 6.039 7.688 -6.588 1.00 0.00 H new ATOM 0 HD1 TRP A 24 5.221 9.844 -5.363 1.00 0.00 H new ATOM 0 HE1 TRP A 24 5.457 10.813 -2.986 1.00 0.00 H new ATOM 0 HE3 TRP A 24 7.333 5.789 -3.057 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 6.366 9.895 -0.412 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 7.925 5.890 -0.656 1.00 0.00 H new ATOM 0 HH2 TRP A 24 7.427 7.922 0.680 1.00 0.00 H new ATOM 379 N LYS A 25 4.070 6.229 -3.424 1.00 0.00 N ATOM 380 CA LYS A 25 3.886 5.756 -2.070 1.00 0.00 C ATOM 381 C LYS A 25 3.000 4.501 -2.137 1.00 0.00 C ATOM 382 O LYS A 25 3.192 3.576 -1.357 1.00 0.00 O ATOM 383 CB LYS A 25 3.334 6.894 -1.197 1.00 0.00 C ATOM 384 CG LYS A 25 2.709 6.441 0.119 1.00 0.00 C ATOM 385 CD LYS A 25 3.816 5.885 1.028 1.00 0.00 C ATOM 386 CE LYS A 25 3.314 5.675 2.457 1.00 0.00 C ATOM 387 NZ LYS A 25 4.328 4.994 3.282 1.00 0.00 N ATOM 0 H LYS A 25 3.696 7.160 -3.608 1.00 0.00 H new ATOM 0 HA LYS A 25 4.822 5.465 -1.593 1.00 0.00 H new ATOM 0 HB2 LYS A 25 4.143 7.591 -0.979 1.00 0.00 H new ATOM 0 HB3 LYS A 25 2.586 7.443 -1.769 1.00 0.00 H new ATOM 0 HG2 LYS A 25 2.206 7.277 0.605 1.00 0.00 H new ATOM 0 HG3 LYS A 25 1.953 5.678 -0.065 1.00 0.00 H new ATOM 0 HD2 LYS A 25 4.178 4.939 0.626 1.00 0.00 H new ATOM 0 HD3 LYS A 25 4.662 6.573 1.036 1.00 0.00 H new ATOM 0 HE2 LYS A 25 3.065 6.638 2.903 1.00 0.00 H new ATOM 0 HE3 LYS A 25 2.398 5.085 2.441 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 3.961 4.864 4.246 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 4.547 4.066 2.867 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 5.193 5.571 3.315 1.00 0.00 H new ATOM 401 N GLN A 26 2.074 4.438 -3.107 1.00 0.00 N ATOM 402 CA GLN A 26 1.213 3.276 -3.309 1.00 0.00 C ATOM 403 C GLN A 26 2.037 2.039 -3.648 1.00 0.00 C ATOM 404 O GLN A 26 1.953 1.024 -2.955 1.00 0.00 O ATOM 405 CB GLN A 26 0.198 3.519 -4.436 1.00 0.00 C ATOM 406 CG GLN A 26 -0.940 4.464 -4.051 1.00 0.00 C ATOM 407 CD GLN A 26 -1.957 4.595 -5.184 1.00 0.00 C ATOM 408 OE1 GLN A 26 -2.210 3.643 -5.919 1.00 0.00 O ATOM 409 NE2 GLN A 26 -2.546 5.780 -5.332 1.00 0.00 N ATOM 0 H GLN A 26 1.906 5.195 -3.770 1.00 0.00 H new ATOM 0 HA GLN A 26 0.677 3.113 -2.374 1.00 0.00 H new ATOM 0 HB2 GLN A 26 0.721 3.929 -5.300 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -0.225 2.563 -4.743 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -1.436 4.093 -3.154 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -0.534 5.446 -3.808 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -2.312 6.548 -4.703 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -3.232 5.920 -6.074 1.00 0.00 H new ATOM 418 N LEU A 27 2.819 2.122 -4.730 1.00 0.00 N ATOM 419 CA LEU A 27 3.625 1.009 -5.209 1.00 0.00 C ATOM 420 C LEU A 27 4.655 0.607 -4.152 1.00 0.00 C ATOM 421 O LEU A 27 4.935 -0.575 -3.957 1.00 0.00 O ATOM 422 CB LEU A 27 4.203 1.371 -6.592 1.00 0.00 C ATOM 423 CG LEU A 27 5.569 2.073 -6.642 1.00 0.00 C ATOM 424 CD1 LEU A 27 6.761 1.109 -6.550 1.00 0.00 C ATOM 425 CD2 LEU A 27 5.692 2.839 -7.966 1.00 0.00 C ATOM 0 H LEU A 27 2.906 2.967 -5.295 1.00 0.00 H new ATOM 0 HA LEU A 27 3.023 0.112 -5.359 1.00 0.00 H new ATOM 0 HB2 LEU A 27 4.278 0.452 -7.173 1.00 0.00 H new ATOM 0 HB3 LEU A 27 3.480 2.010 -7.099 1.00 0.00 H new ATOM 0 HG LEU A 27 5.606 2.732 -5.775 1.00 0.00 H new ATOM 0 HD11 LEU A 27 7.691 1.676 -6.592 1.00 0.00 H new ATOM 0 HD12 LEU A 27 6.713 0.559 -5.610 1.00 0.00 H new ATOM 0 HD13 LEU A 27 6.726 0.407 -7.383 1.00 0.00 H new ATOM 0 HD21 LEU A 27 6.659 3.340 -8.008 1.00 0.00 H new ATOM 0 HD22 LEU A 27 5.608 2.141 -8.799 1.00 0.00 H new ATOM 0 HD23 LEU A 27 4.896 3.581 -8.032 1.00 0.00 H new ATOM 437 N GLN A 28 5.181 1.609 -3.447 1.00 0.00 N ATOM 438 CA GLN A 28 6.192 1.483 -2.419 1.00 0.00 C ATOM 439 C GLN A 28 5.659 0.700 -1.221 1.00 0.00 C ATOM 440 O GLN A 28 6.307 -0.261 -0.819 1.00 0.00 O ATOM 441 CB GLN A 28 6.690 2.883 -2.048 1.00 0.00 C ATOM 442 CG GLN A 28 7.919 2.849 -1.139 1.00 0.00 C ATOM 443 CD GLN A 28 7.567 3.128 0.317 1.00 0.00 C ATOM 444 OE1 GLN A 28 6.466 2.847 0.785 1.00 0.00 O ATOM 445 NE2 GLN A 28 8.517 3.705 1.045 1.00 0.00 N ATOM 0 H GLN A 28 4.893 2.577 -3.592 1.00 0.00 H new ATOM 0 HA GLN A 28 7.041 0.909 -2.791 1.00 0.00 H new ATOM 0 HB2 GLN A 28 6.931 3.432 -2.958 1.00 0.00 H new ATOM 0 HB3 GLN A 28 5.889 3.429 -1.549 1.00 0.00 H new ATOM 0 HG2 GLN A 28 8.397 1.873 -1.214 1.00 0.00 H new ATOM 0 HG3 GLN A 28 8.644 3.587 -1.483 1.00 0.00 H new ATOM 0 HE21 GLN A 28 9.420 3.924 0.624 1.00 0.00 H new ATOM 0 HE22 GLN A 28 8.344 3.929 2.025 1.00 0.00 H new ATOM 454 N MET A 29 4.497 1.075 -0.662 1.00 0.00 N ATOM 455 CA MET A 29 3.864 0.337 0.425 1.00 0.00 C ATOM 456 C MET A 29 3.764 -1.149 0.106 1.00 0.00 C ATOM 457 O MET A 29 4.149 -1.965 0.936 1.00 0.00 O ATOM 458 CB MET A 29 2.462 0.876 0.727 1.00 0.00 C ATOM 459 CG MET A 29 2.500 2.178 1.523 1.00 0.00 C ATOM 460 SD MET A 29 0.894 2.669 2.202 1.00 0.00 S ATOM 461 CE MET A 29 0.848 1.642 3.693 1.00 0.00 C ATOM 0 H MET A 29 3.975 1.900 -0.957 1.00 0.00 H new ATOM 0 HA MET A 29 4.497 0.473 1.302 1.00 0.00 H new ATOM 0 HB2 MET A 29 1.929 1.041 -0.210 1.00 0.00 H new ATOM 0 HB3 MET A 29 1.900 0.128 1.286 1.00 0.00 H new ATOM 0 HG2 MET A 29 3.212 2.072 2.341 1.00 0.00 H new ATOM 0 HG3 MET A 29 2.871 2.976 0.879 1.00 0.00 H new ATOM 0 HE1 MET A 29 -0.131 1.729 4.165 1.00 0.00 H new ATOM 0 HE2 MET A 29 1.030 0.602 3.424 1.00 0.00 H new ATOM 0 HE3 MET A 29 1.617 1.976 4.389 1.00 0.00 H new ATOM 471 N LYS A 30 3.255 -1.507 -1.077 1.00 0.00 N ATOM 472 CA LYS A 30 3.108 -2.909 -1.450 1.00 0.00 C ATOM 473 C LYS A 30 4.433 -3.668 -1.309 1.00 0.00 C ATOM 474 O LYS A 30 4.468 -4.728 -0.686 1.00 0.00 O ATOM 475 CB LYS A 30 2.529 -3.034 -2.866 1.00 0.00 C ATOM 476 CG LYS A 30 1.091 -2.502 -2.937 1.00 0.00 C ATOM 477 CD LYS A 30 0.553 -2.464 -4.374 1.00 0.00 C ATOM 478 CE LYS A 30 0.418 -3.863 -4.987 1.00 0.00 C ATOM 479 NZ LYS A 30 -0.210 -3.812 -6.320 1.00 0.00 N ATOM 0 H LYS A 30 2.940 -0.845 -1.787 1.00 0.00 H new ATOM 0 HA LYS A 30 2.402 -3.371 -0.760 1.00 0.00 H new ATOM 0 HB2 LYS A 30 3.157 -2.483 -3.566 1.00 0.00 H new ATOM 0 HB3 LYS A 30 2.547 -4.079 -3.176 1.00 0.00 H new ATOM 0 HG2 LYS A 30 0.443 -3.130 -2.326 1.00 0.00 H new ATOM 0 HG3 LYS A 30 1.056 -1.499 -2.512 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -0.420 -1.972 -4.382 1.00 0.00 H new ATOM 0 HD3 LYS A 30 1.219 -1.863 -4.992 1.00 0.00 H new ATOM 0 HE2 LYS A 30 1.403 -4.323 -5.065 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -0.177 -4.494 -4.327 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -0.286 -4.775 -6.705 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -1.160 -3.395 -6.241 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 0.372 -3.230 -6.956 1.00 0.00 H new ATOM 493 N LYS A 31 5.526 -3.107 -1.842 1.00 0.00 N ATOM 494 CA LYS A 31 6.859 -3.669 -1.682 1.00 0.00 C ATOM 495 C LYS A 31 7.291 -3.709 -0.211 1.00 0.00 C ATOM 496 O LYS A 31 7.861 -4.706 0.224 1.00 0.00 O ATOM 497 CB LYS A 31 7.870 -2.870 -2.514 1.00 0.00 C ATOM 498 CG LYS A 31 7.539 -2.923 -4.007 1.00 0.00 C ATOM 499 CD LYS A 31 8.631 -2.208 -4.810 1.00 0.00 C ATOM 500 CE LYS A 31 8.341 -2.306 -6.312 1.00 0.00 C ATOM 501 NZ LYS A 31 9.347 -1.573 -7.102 1.00 0.00 N ATOM 0 H LYS A 31 5.503 -2.250 -2.395 1.00 0.00 H new ATOM 0 HA LYS A 31 6.830 -4.698 -2.040 1.00 0.00 H new ATOM 0 HB2 LYS A 31 7.878 -1.833 -2.179 1.00 0.00 H new ATOM 0 HB3 LYS A 31 8.872 -3.266 -2.349 1.00 0.00 H new ATOM 0 HG2 LYS A 31 7.456 -3.960 -4.333 1.00 0.00 H new ATOM 0 HG3 LYS A 31 6.573 -2.452 -4.191 1.00 0.00 H new ATOM 0 HD2 LYS A 31 8.685 -1.161 -4.511 1.00 0.00 H new ATOM 0 HD3 LYS A 31 9.602 -2.652 -4.591 1.00 0.00 H new ATOM 0 HE2 LYS A 31 8.331 -3.353 -6.615 1.00 0.00 H new ATOM 0 HE3 LYS A 31 7.349 -1.904 -6.520 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 9.123 -1.658 -8.114 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 9.339 -0.570 -6.829 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 10.290 -1.973 -6.921 1.00 0.00 H new ATOM 515 N GLU A 32 7.064 -2.624 0.540 1.00 0.00 N ATOM 516 CA GLU A 32 7.603 -2.437 1.882 1.00 0.00 C ATOM 517 C GLU A 32 6.941 -3.398 2.870 1.00 0.00 C ATOM 518 O GLU A 32 7.639 -4.135 3.564 1.00 0.00 O ATOM 519 CB GLU A 32 7.468 -0.964 2.305 1.00 0.00 C ATOM 520 CG GLU A 32 8.584 -0.101 1.697 1.00 0.00 C ATOM 521 CD GLU A 32 9.188 0.854 2.722 1.00 0.00 C ATOM 522 OE1 GLU A 32 8.477 1.726 3.220 1.00 0.00 O ATOM 523 OE2 GLU A 32 10.505 0.664 3.028 1.00 0.00 O ATOM 0 H GLU A 32 6.491 -1.842 0.222 1.00 0.00 H new ATOM 0 HA GLU A 32 8.666 -2.677 1.881 1.00 0.00 H new ATOM 0 HB2 GLU A 32 6.497 -0.581 1.990 1.00 0.00 H new ATOM 0 HB3 GLU A 32 7.502 -0.892 3.392 1.00 0.00 H new ATOM 0 HG2 GLU A 32 9.366 -0.747 1.298 1.00 0.00 H new ATOM 0 HG3 GLU A 32 8.185 0.471 0.859 1.00 0.00 H new