USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=4 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 Set 1.1: A 25 LYS NZ :NH3+ -171:sc= 0.357 (180deg=0) USER MOD Set 1.2: A 28 GLN : amide:sc= -0.908 K(o=-0.55,f=-1.4) USER MOD Single : A 5 GLN : amide:sc= -0.901 X(o=-0.9,f=-0.9) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.389 USER MOD Single : A 17 GLN : amide:sc= -0.0284 X(o=-0.028,f=0) USER MOD Single : A 26 GLN : amide:sc= 0.836 K(o=0.84,f=-0.78) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ -151:sc= 0.34 (180deg=0.0736) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 74 N GLN A 5 -9.260 -5.917 1.497 1.00 0.00 N ATOM 75 CA GLN A 5 -9.627 -5.737 2.891 1.00 0.00 C ATOM 76 C GLN A 5 -8.500 -6.187 3.835 1.00 0.00 C ATOM 77 O GLN A 5 -8.154 -5.469 4.771 1.00 0.00 O ATOM 78 CB GLN A 5 -10.946 -6.469 3.124 1.00 0.00 C ATOM 79 CG GLN A 5 -12.105 -5.610 2.607 1.00 0.00 C ATOM 80 CD GLN A 5 -12.085 -5.385 1.092 1.00 0.00 C ATOM 81 OE1 GLN A 5 -12.368 -6.307 0.331 1.00 0.00 O ATOM 82 NE2 GLN A 5 -11.745 -4.174 0.635 1.00 0.00 N ATOM 0 HA GLN A 5 -9.770 -4.681 3.118 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -10.936 -7.431 2.612 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -11.077 -6.675 4.186 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -13.047 -6.085 2.881 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -12.079 -4.642 3.108 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -11.515 -3.427 1.291 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -11.716 -3.998 -0.369 1.00 0.00 H new ATOM 91 N ASP A 6 -7.919 -7.369 3.586 1.00 0.00 N ATOM 92 CA ASP A 6 -6.767 -7.895 4.324 1.00 0.00 C ATOM 93 C ASP A 6 -5.581 -6.929 4.217 1.00 0.00 C ATOM 94 O ASP A 6 -4.839 -6.722 5.173 1.00 0.00 O ATOM 95 CB ASP A 6 -6.375 -9.259 3.735 1.00 0.00 C ATOM 96 CG ASP A 6 -7.112 -10.402 4.422 1.00 0.00 C ATOM 97 OD1 ASP A 6 -8.047 -10.948 3.840 1.00 0.00 O ATOM 98 OD2 ASP A 6 -6.667 -10.742 5.665 1.00 0.00 O ATOM 0 H ASP A 6 -8.245 -7.997 2.851 1.00 0.00 H new ATOM 0 HA ASP A 6 -7.034 -8.006 5.375 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -6.597 -9.272 2.668 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -5.300 -9.405 3.839 1.00 0.00 H new ATOM 104 N PHE A 7 -5.438 -6.324 3.038 1.00 0.00 N ATOM 105 CA PHE A 7 -4.532 -5.246 2.705 1.00 0.00 C ATOM 106 C PHE A 7 -4.778 -4.127 3.691 1.00 0.00 C ATOM 107 O PHE A 7 -3.880 -3.834 4.457 1.00 0.00 O ATOM 108 CB PHE A 7 -4.772 -4.851 1.240 1.00 0.00 C ATOM 109 CG PHE A 7 -4.292 -3.494 0.769 1.00 0.00 C ATOM 110 CD1 PHE A 7 -5.140 -2.372 0.841 1.00 0.00 C ATOM 111 CD2 PHE A 7 -3.028 -3.368 0.174 1.00 0.00 C ATOM 112 CE1 PHE A 7 -4.768 -1.162 0.236 1.00 0.00 C ATOM 113 CE2 PHE A 7 -2.660 -2.164 -0.448 1.00 0.00 C ATOM 114 CZ PHE A 7 -3.544 -1.075 -0.442 1.00 0.00 C ATOM 0 H PHE A 7 -6.001 -6.603 2.234 1.00 0.00 H new ATOM 0 HA PHE A 7 -3.482 -5.527 2.784 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -4.300 -5.606 0.612 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.844 -4.906 1.053 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -6.082 -2.443 1.365 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -2.337 -4.198 0.194 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -5.420 -0.303 0.292 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -1.698 -2.077 -0.930 1.00 0.00 H new ATOM 0 HZ PHE A 7 -3.281 -0.166 -0.962 1.00 0.00 H new ATOM 124 N VAL A 8 -5.983 -3.559 3.747 1.00 0.00 N ATOM 125 CA VAL A 8 -6.297 -2.508 4.708 1.00 0.00 C ATOM 126 C VAL A 8 -5.933 -2.898 6.143 1.00 0.00 C ATOM 127 O VAL A 8 -5.411 -2.060 6.879 1.00 0.00 O ATOM 128 CB VAL A 8 -7.768 -2.090 4.538 1.00 0.00 C ATOM 129 CG1 VAL A 8 -8.417 -1.551 5.822 1.00 0.00 C ATOM 130 CG2 VAL A 8 -7.824 -1.064 3.402 1.00 0.00 C ATOM 0 H VAL A 8 -6.758 -3.812 3.135 1.00 0.00 H new ATOM 0 HA VAL A 8 -5.675 -1.637 4.500 1.00 0.00 H new ATOM 0 HB VAL A 8 -8.356 -2.976 4.296 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -9.453 -1.278 5.619 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -8.389 -2.320 6.594 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -7.871 -0.672 6.164 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -8.855 -0.743 3.252 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -7.210 -0.201 3.660 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -7.447 -1.516 2.484 1.00 0.00 H new ATOM 140 N SER A 9 -6.155 -4.160 6.531 1.00 0.00 N ATOM 141 CA SER A 9 -5.815 -4.620 7.874 1.00 0.00 C ATOM 142 C SER A 9 -4.304 -4.527 8.136 1.00 0.00 C ATOM 143 O SER A 9 -3.887 -4.124 9.219 1.00 0.00 O ATOM 144 CB SER A 9 -6.343 -6.042 8.095 1.00 0.00 C ATOM 145 OG SER A 9 -6.234 -6.398 9.458 1.00 0.00 O ATOM 0 H SER A 9 -6.568 -4.875 5.932 1.00 0.00 H new ATOM 0 HA SER A 9 -6.299 -3.962 8.596 1.00 0.00 H new ATOM 0 HB2 SER A 9 -7.384 -6.104 7.778 1.00 0.00 H new ATOM 0 HB3 SER A 9 -5.780 -6.746 7.482 1.00 0.00 H new ATOM 0 HG SER A 9 -6.576 -7.307 9.587 1.00 0.00 H new ATOM 151 N VAL A 10 -3.491 -4.905 7.144 1.00 0.00 N ATOM 152 CA VAL A 10 -2.034 -4.974 7.222 1.00 0.00 C ATOM 153 C VAL A 10 -1.374 -3.614 6.941 1.00 0.00 C ATOM 154 O VAL A 10 -0.298 -3.329 7.466 1.00 0.00 O ATOM 155 CB VAL A 10 -1.564 -6.054 6.229 1.00 0.00 C ATOM 156 CG1 VAL A 10 -0.043 -6.076 6.038 1.00 0.00 C ATOM 157 CG2 VAL A 10 -2.008 -7.445 6.702 1.00 0.00 C ATOM 0 H VAL A 10 -3.848 -5.182 6.229 1.00 0.00 H new ATOM 0 HA VAL A 10 -1.731 -5.239 8.235 1.00 0.00 H new ATOM 0 HB VAL A 10 -2.023 -5.801 5.273 1.00 0.00 H new ATOM 0 HG11 VAL A 10 0.223 -6.858 5.327 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.290 -5.111 5.657 1.00 0.00 H new ATOM 0 HG13 VAL A 10 0.441 -6.275 6.994 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -1.668 -8.197 5.990 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -1.576 -7.651 7.681 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -3.095 -7.476 6.771 1.00 0.00 H new ATOM 167 N PHE A 11 -1.991 -2.791 6.086 1.00 0.00 N ATOM 168 CA PHE A 11 -1.446 -1.556 5.549 1.00 0.00 C ATOM 169 C PHE A 11 -1.754 -0.402 6.498 1.00 0.00 C ATOM 170 O PHE A 11 -0.960 0.532 6.597 1.00 0.00 O ATOM 171 CB PHE A 11 -1.994 -1.341 4.124 1.00 0.00 C ATOM 172 CG PHE A 11 -1.203 -2.081 3.051 1.00 0.00 C ATOM 173 CD1 PHE A 11 -1.082 -3.484 3.099 1.00 0.00 C ATOM 174 CD2 PHE A 11 -0.563 -1.373 2.015 1.00 0.00 C ATOM 175 CE1 PHE A 11 -0.342 -4.171 2.126 1.00 0.00 C ATOM 176 CE2 PHE A 11 0.191 -2.064 1.045 1.00 0.00 C ATOM 177 CZ PHE A 11 0.275 -3.467 1.086 1.00 0.00 C ATOM 0 H PHE A 11 -2.930 -2.985 5.738 1.00 0.00 H new ATOM 0 HA PHE A 11 -0.360 -1.609 5.470 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -3.033 -1.669 4.089 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -1.988 -0.275 3.898 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -1.564 -4.036 3.893 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -0.650 -0.298 1.964 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -0.248 -5.246 2.179 1.00 0.00 H new ATOM 0 HE2 PHE A 11 0.705 -1.515 0.270 1.00 0.00 H new ATOM 0 HZ PHE A 11 0.814 -4.000 0.317 1.00 0.00 H new ATOM 187 N GLY A 12 -2.891 -0.469 7.199 1.00 0.00 N ATOM 188 CA GLY A 12 -3.242 0.503 8.217 1.00 0.00 C ATOM 189 C GLY A 12 -3.829 1.761 7.583 1.00 0.00 C ATOM 190 O GLY A 12 -3.812 2.821 8.207 1.00 0.00 O ATOM 0 H GLY A 12 -3.588 -1.202 7.070 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.963 0.068 8.909 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.358 0.762 8.800 1.00 0.00 H new ATOM 194 N ILE A 13 -4.325 1.647 6.344 1.00 0.00 N ATOM 195 CA ILE A 13 -4.950 2.749 5.620 1.00 0.00 C ATOM 196 C ILE A 13 -6.262 2.249 5.020 1.00 0.00 C ATOM 197 O ILE A 13 -6.717 1.168 5.382 1.00 0.00 O ATOM 198 CB ILE A 13 -3.969 3.354 4.586 1.00 0.00 C ATOM 199 CG1 ILE A 13 -3.226 2.348 3.690 1.00 0.00 C ATOM 200 CG2 ILE A 13 -2.904 4.187 5.313 1.00 0.00 C ATOM 201 CD1 ILE A 13 -4.108 1.324 2.971 1.00 0.00 C ATOM 0 H ILE A 13 -4.301 0.775 5.815 1.00 0.00 H new ATOM 0 HA ILE A 13 -5.191 3.573 6.292 1.00 0.00 H new ATOM 0 HB ILE A 13 -4.608 3.944 3.929 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -2.662 2.904 2.941 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -2.501 1.811 4.302 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -2.214 4.612 4.584 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -3.387 4.992 5.867 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -2.353 3.550 6.005 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -3.483 0.665 2.368 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -4.654 0.733 3.707 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -4.816 1.843 2.325 1.00 0.00 H new ATOM 213 N THR A 14 -6.872 3.024 4.118 1.00 0.00 N ATOM 214 CA THR A 14 -8.002 2.615 3.294 1.00 0.00 C ATOM 215 C THR A 14 -7.651 2.566 1.825 1.00 0.00 C ATOM 216 O THR A 14 -6.729 3.227 1.360 1.00 0.00 O ATOM 217 CB THR A 14 -9.263 3.467 3.569 1.00 0.00 C ATOM 218 OG1 THR A 14 -9.811 4.012 2.388 1.00 0.00 O ATOM 219 CG2 THR A 14 -9.012 4.691 4.454 1.00 0.00 C ATOM 0 H THR A 14 -6.579 3.985 3.939 1.00 0.00 H new ATOM 0 HA THR A 14 -8.248 1.594 3.586 1.00 0.00 H new ATOM 0 HB THR A 14 -9.927 2.755 4.059 1.00 0.00 H new ATOM 0 HG1 THR A 14 -10.606 4.541 2.610 1.00 0.00 H new ATOM 0 HG21 THR A 14 -9.946 5.234 4.598 1.00 0.00 H new ATOM 0 HG22 THR A 14 -8.627 4.368 5.421 1.00 0.00 H new ATOM 0 HG23 THR A 14 -8.283 5.344 3.974 1.00 0.00 H new ATOM 227 N ARG A 15 -8.444 1.767 1.112 1.00 0.00 N ATOM 228 CA ARG A 15 -8.443 1.655 -0.329 1.00 0.00 C ATOM 229 C ARG A 15 -8.626 3.037 -0.962 1.00 0.00 C ATOM 230 O ARG A 15 -7.989 3.351 -1.967 1.00 0.00 O ATOM 231 CB ARG A 15 -9.589 0.711 -0.726 1.00 0.00 C ATOM 232 CG ARG A 15 -9.140 -0.229 -1.830 1.00 0.00 C ATOM 233 CD ARG A 15 -10.340 -0.944 -2.450 1.00 0.00 C ATOM 234 NE ARG A 15 -9.886 -1.750 -3.584 1.00 0.00 N ATOM 235 CZ ARG A 15 -10.623 -2.137 -4.638 1.00 0.00 C ATOM 236 NH1 ARG A 15 -11.938 -1.881 -4.696 1.00 0.00 N ATOM 237 NH2 ARG A 15 -10.024 -2.791 -5.642 1.00 0.00 N ATOM 0 H ARG A 15 -9.132 1.156 1.552 1.00 0.00 H new ATOM 0 HA ARG A 15 -7.494 1.254 -0.685 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -9.912 0.136 0.142 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -10.448 1.292 -1.061 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -8.608 0.332 -2.598 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -8.441 -0.962 -1.428 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -10.824 -1.579 -1.708 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -11.082 -0.216 -2.779 1.00 0.00 H new ATOM 0 HE ARG A 15 -8.911 -2.048 -3.573 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -12.395 -1.384 -3.931 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -12.481 -2.183 -5.505 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -9.024 -2.987 -5.598 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -10.568 -3.093 -6.450 1.00 0.00 H new ATOM 251 N GLY A 16 -9.488 3.858 -0.348 1.00 0.00 N ATOM 252 CA GLY A 16 -9.772 5.207 -0.806 1.00 0.00 C ATOM 253 C GLY A 16 -8.543 6.101 -0.657 1.00 0.00 C ATOM 254 O GLY A 16 -8.095 6.710 -1.626 1.00 0.00 O ATOM 0 H GLY A 16 -10.008 3.593 0.488 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -10.085 5.183 -1.850 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -10.601 5.623 -0.234 1.00 0.00 H new ATOM 258 N GLN A 17 -7.993 6.166 0.563 1.00 0.00 N ATOM 259 CA GLN A 17 -6.828 6.988 0.866 1.00 0.00 C ATOM 260 C GLN A 17 -5.609 6.531 0.064 1.00 0.00 C ATOM 261 O GLN A 17 -4.828 7.360 -0.392 1.00 0.00 O ATOM 262 CB GLN A 17 -6.558 6.954 2.375 1.00 0.00 C ATOM 263 CG GLN A 17 -5.413 7.895 2.769 1.00 0.00 C ATOM 264 CD GLN A 17 -5.307 8.031 4.285 1.00 0.00 C ATOM 265 OE1 GLN A 17 -5.522 9.109 4.832 1.00 0.00 O ATOM 266 NE2 GLN A 17 -4.979 6.934 4.969 1.00 0.00 N ATOM 0 H GLN A 17 -8.349 5.646 1.365 1.00 0.00 H new ATOM 0 HA GLN A 17 -7.031 8.018 0.573 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -7.463 7.237 2.913 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -6.313 5.936 2.678 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -4.473 7.515 2.369 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -5.576 8.876 2.324 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -4.808 6.058 4.476 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -4.899 6.972 5.985 1.00 0.00 H new ATOM 275 N PHE A 18 -5.452 5.218 -0.125 1.00 0.00 N ATOM 276 CA PHE A 18 -4.362 4.643 -0.890 1.00 0.00 C ATOM 277 C PHE A 18 -4.436 5.109 -2.342 1.00 0.00 C ATOM 278 O PHE A 18 -3.435 5.562 -2.888 1.00 0.00 O ATOM 279 CB PHE A 18 -4.419 3.119 -0.786 1.00 0.00 C ATOM 280 CG PHE A 18 -3.291 2.414 -1.508 1.00 0.00 C ATOM 281 CD1 PHE A 18 -2.074 2.176 -0.842 1.00 0.00 C ATOM 282 CD2 PHE A 18 -3.463 1.975 -2.834 1.00 0.00 C ATOM 283 CE1 PHE A 18 -1.065 1.431 -1.473 1.00 0.00 C ATOM 284 CE2 PHE A 18 -2.437 1.263 -3.478 1.00 0.00 C ATOM 285 CZ PHE A 18 -1.243 0.980 -2.791 1.00 0.00 C ATOM 0 H PHE A 18 -6.092 4.522 0.258 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.408 4.980 -0.485 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -4.398 2.835 0.266 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -5.370 2.772 -1.191 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -1.917 2.566 0.153 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -4.384 2.186 -3.357 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -0.151 1.205 -0.944 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -2.565 0.934 -4.499 1.00 0.00 H new ATOM 0 HZ PHE A 18 -0.462 0.415 -3.278 1.00 0.00 H new ATOM 295 N ALA A 19 -5.624 5.029 -2.955 1.00 0.00 N ATOM 296 CA ALA A 19 -5.825 5.495 -4.320 1.00 0.00 C ATOM 297 C ALA A 19 -5.633 7.013 -4.451 1.00 0.00 C ATOM 298 O ALA A 19 -5.372 7.493 -5.553 1.00 0.00 O ATOM 299 CB ALA A 19 -7.225 5.087 -4.787 1.00 0.00 C ATOM 0 H ALA A 19 -6.461 4.642 -2.518 1.00 0.00 H new ATOM 0 HA ALA A 19 -5.070 5.029 -4.954 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -7.383 5.433 -5.809 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -7.318 4.002 -4.753 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -7.972 5.536 -4.133 1.00 0.00 H new ATOM 305 N ALA A 20 -5.708 7.761 -3.340 1.00 0.00 N ATOM 306 CA ALA A 20 -5.446 9.194 -3.306 1.00 0.00 C ATOM 307 C ALA A 20 -3.948 9.480 -3.143 1.00 0.00 C ATOM 308 O ALA A 20 -3.451 10.453 -3.707 1.00 0.00 O ATOM 309 CB ALA A 20 -6.261 9.850 -2.189 1.00 0.00 C ATOM 0 H ALA A 20 -5.957 7.374 -2.430 1.00 0.00 H new ATOM 0 HA ALA A 20 -5.756 9.625 -4.258 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -6.058 10.921 -2.172 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -7.323 9.685 -2.368 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -5.983 9.412 -1.230 1.00 0.00 H new ATOM 315 N LEU A 21 -3.230 8.646 -2.375 1.00 0.00 N ATOM 316 CA LEU A 21 -1.797 8.796 -2.144 1.00 0.00 C ATOM 317 C LEU A 21 -1.035 8.707 -3.474 1.00 0.00 C ATOM 318 O LEU A 21 -1.509 8.036 -4.390 1.00 0.00 O ATOM 319 CB LEU A 21 -1.303 7.697 -1.183 1.00 0.00 C ATOM 320 CG LEU A 21 -1.542 8.019 0.300 1.00 0.00 C ATOM 321 CD1 LEU A 21 -1.234 6.787 1.160 1.00 0.00 C ATOM 322 CD2 LEU A 21 -0.661 9.181 0.773 1.00 0.00 C ATOM 0 H LEU A 21 -3.638 7.843 -1.895 1.00 0.00 H new ATOM 0 HA LEU A 21 -1.612 9.772 -1.696 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -1.805 6.761 -1.428 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -0.237 7.539 -1.344 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.588 8.305 0.408 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -1.406 7.024 2.210 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -1.884 5.964 0.863 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -0.193 6.496 1.020 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -0.857 9.381 1.826 1.00 0.00 H new ATOM 0 HD22 LEU A 21 0.389 8.918 0.643 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.888 10.071 0.187 1.00 0.00 H new ATOM 334 N PRO A 22 0.138 9.356 -3.603 1.00 0.00 N ATOM 335 CA PRO A 22 0.961 9.287 -4.804 1.00 0.00 C ATOM 336 C PRO A 22 1.247 7.849 -5.236 1.00 0.00 C ATOM 337 O PRO A 22 1.451 6.982 -4.389 1.00 0.00 O ATOM 338 CB PRO A 22 2.273 9.988 -4.447 1.00 0.00 C ATOM 339 CG PRO A 22 1.870 10.975 -3.360 1.00 0.00 C ATOM 340 CD PRO A 22 0.756 10.235 -2.619 1.00 0.00 C ATOM 0 HA PRO A 22 0.443 9.757 -5.640 1.00 0.00 H new ATOM 0 HB2 PRO A 22 3.020 9.280 -4.088 1.00 0.00 H new ATOM 0 HB3 PRO A 22 2.703 10.496 -5.310 1.00 0.00 H new ATOM 0 HG2 PRO A 22 2.705 11.212 -2.701 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.518 11.917 -3.781 1.00 0.00 H new ATOM 0 HD2 PRO A 22 1.156 9.664 -1.782 1.00 0.00 H new ATOM 0 HD3 PRO A 22 0.028 10.935 -2.208 1.00 0.00 H new ATOM 348 N GLY A 23 1.306 7.615 -6.552 1.00 0.00 N ATOM 349 CA GLY A 23 1.608 6.313 -7.132 1.00 0.00 C ATOM 350 C GLY A 23 2.914 5.721 -6.598 1.00 0.00 C ATOM 351 O GLY A 23 3.030 4.504 -6.471 1.00 0.00 O ATOM 0 H GLY A 23 1.142 8.340 -7.250 1.00 0.00 H new ATOM 0 HA2 GLY A 23 0.789 5.626 -6.921 1.00 0.00 H new ATOM 0 HA3 GLY A 23 1.673 6.408 -8.216 1.00 0.00 H new ATOM 355 N TRP A 24 3.893 6.572 -6.261 1.00 0.00 N ATOM 356 CA TRP A 24 5.120 6.107 -5.642 1.00 0.00 C ATOM 357 C TRP A 24 4.852 5.584 -4.241 1.00 0.00 C ATOM 358 O TRP A 24 5.319 4.503 -3.907 1.00 0.00 O ATOM 359 CB TRP A 24 6.212 7.191 -5.658 1.00 0.00 C ATOM 360 CG TRP A 24 6.166 8.182 -4.537 1.00 0.00 C ATOM 361 CD1 TRP A 24 5.651 9.431 -4.577 1.00 0.00 C ATOM 362 CD2 TRP A 24 6.627 7.984 -3.168 1.00 0.00 C ATOM 363 NE1 TRP A 24 5.707 9.998 -3.319 1.00 0.00 N ATOM 364 CE2 TRP A 24 6.287 9.139 -2.407 1.00 0.00 C ATOM 365 CE3 TRP A 24 7.208 6.900 -2.474 1.00 0.00 C ATOM 366 CZ2 TRP A 24 6.524 9.217 -1.028 1.00 0.00 C ATOM 367 CZ3 TRP A 24 7.531 7.006 -1.110 1.00 0.00 C ATOM 368 CH2 TRP A 24 7.187 8.160 -0.385 1.00 0.00 C ATOM 0 H TRP A 24 3.850 7.580 -6.410 1.00 0.00 H new ATOM 0 HA TRP A 24 5.502 5.276 -6.235 1.00 0.00 H new ATOM 0 HB2 TRP A 24 7.185 6.700 -5.643 1.00 0.00 H new ATOM 0 HB3 TRP A 24 6.144 7.734 -6.601 1.00 0.00 H new ATOM 0 HD1 TRP A 24 5.256 9.913 -5.459 1.00 0.00 H new ATOM 0 HE1 TRP A 24 5.364 10.932 -3.093 1.00 0.00 H new ATOM 0 HE3 TRP A 24 7.407 5.977 -2.998 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 6.200 10.081 -0.466 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 8.047 6.196 -0.616 1.00 0.00 H new ATOM 0 HH2 TRP A 24 7.432 8.233 0.664 1.00 0.00 H new ATOM 379 N LYS A 25 4.149 6.347 -3.401 1.00 0.00 N ATOM 380 CA LYS A 25 3.897 5.924 -2.037 1.00 0.00 C ATOM 381 C LYS A 25 3.085 4.619 -2.100 1.00 0.00 C ATOM 382 O LYS A 25 3.284 3.727 -1.282 1.00 0.00 O ATOM 383 CB LYS A 25 3.237 7.061 -1.244 1.00 0.00 C ATOM 384 CG LYS A 25 2.498 6.608 0.019 1.00 0.00 C ATOM 385 CD LYS A 25 3.440 5.998 1.071 1.00 0.00 C ATOM 386 CE LYS A 25 4.331 7.050 1.745 1.00 0.00 C ATOM 387 NZ LYS A 25 5.342 6.432 2.622 1.00 0.00 N ATOM 0 H LYS A 25 3.750 7.253 -3.646 1.00 0.00 H new ATOM 0 HA LYS A 25 4.816 5.708 -1.492 1.00 0.00 H new ATOM 0 HB2 LYS A 25 4.003 7.783 -0.962 1.00 0.00 H new ATOM 0 HB3 LYS A 25 2.534 7.580 -1.895 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.976 7.460 0.455 1.00 0.00 H new ATOM 0 HG3 LYS A 25 1.739 5.874 -0.252 1.00 0.00 H new ATOM 0 HD2 LYS A 25 2.848 5.488 1.831 1.00 0.00 H new ATOM 0 HD3 LYS A 25 4.069 5.244 0.597 1.00 0.00 H new ATOM 0 HE2 LYS A 25 4.829 7.647 0.981 1.00 0.00 H new ATOM 0 HE3 LYS A 25 3.711 7.731 2.329 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 5.822 7.172 3.174 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 4.878 5.763 3.269 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 6.041 5.924 2.042 1.00 0.00 H new ATOM 401 N GLN A 26 2.203 4.487 -3.103 1.00 0.00 N ATOM 402 CA GLN A 26 1.413 3.277 -3.304 1.00 0.00 C ATOM 403 C GLN A 26 2.326 2.073 -3.535 1.00 0.00 C ATOM 404 O GLN A 26 2.253 1.088 -2.799 1.00 0.00 O ATOM 405 CB GLN A 26 0.448 3.425 -4.488 1.00 0.00 C ATOM 406 CG GLN A 26 -0.731 4.354 -4.196 1.00 0.00 C ATOM 407 CD GLN A 26 -1.703 4.410 -5.374 1.00 0.00 C ATOM 408 OE1 GLN A 26 -1.882 3.428 -6.092 1.00 0.00 O ATOM 409 NE2 GLN A 26 -2.336 5.564 -5.583 1.00 0.00 N ATOM 0 H GLN A 26 2.023 5.217 -3.792 1.00 0.00 H new ATOM 0 HA GLN A 26 0.826 3.118 -2.400 1.00 0.00 H new ATOM 0 HB2 GLN A 26 0.997 3.806 -5.349 1.00 0.00 H new ATOM 0 HB3 GLN A 26 0.067 2.441 -4.762 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -1.256 4.009 -3.305 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -0.361 5.356 -3.980 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -2.164 6.359 -4.968 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -2.993 5.652 -6.358 1.00 0.00 H new ATOM 418 N LEU A 27 3.180 2.153 -4.563 1.00 0.00 N ATOM 419 CA LEU A 27 4.064 1.059 -4.944 1.00 0.00 C ATOM 420 C LEU A 27 5.073 0.760 -3.834 1.00 0.00 C ATOM 421 O LEU A 27 5.382 -0.399 -3.573 1.00 0.00 O ATOM 422 CB LEU A 27 4.681 1.365 -6.322 1.00 0.00 C ATOM 423 CG LEU A 27 6.013 2.131 -6.356 1.00 0.00 C ATOM 424 CD1 LEU A 27 7.245 1.234 -6.154 1.00 0.00 C ATOM 425 CD2 LEU A 27 6.159 2.817 -7.720 1.00 0.00 C ATOM 0 H LEU A 27 3.273 2.981 -5.151 1.00 0.00 H new ATOM 0 HA LEU A 27 3.505 0.130 -5.058 1.00 0.00 H new ATOM 0 HB2 LEU A 27 4.826 0.418 -6.842 1.00 0.00 H new ATOM 0 HB3 LEU A 27 3.951 1.936 -6.896 1.00 0.00 H new ATOM 0 HG LEU A 27 5.979 2.843 -5.531 1.00 0.00 H new ATOM 0 HD11 LEU A 27 8.148 1.843 -6.190 1.00 0.00 H new ATOM 0 HD12 LEU A 27 7.180 0.739 -5.185 1.00 0.00 H new ATOM 0 HD13 LEU A 27 7.282 0.483 -6.943 1.00 0.00 H new ATOM 0 HD21 LEU A 27 7.102 3.363 -7.753 1.00 0.00 H new ATOM 0 HD22 LEU A 27 6.147 2.065 -8.509 1.00 0.00 H new ATOM 0 HD23 LEU A 27 5.332 3.511 -7.869 1.00 0.00 H new ATOM 437 N GLN A 28 5.543 1.810 -3.153 1.00 0.00 N ATOM 438 CA GLN A 28 6.424 1.725 -2.000 1.00 0.00 C ATOM 439 C GLN A 28 5.788 0.828 -0.936 1.00 0.00 C ATOM 440 O GLN A 28 6.423 -0.132 -0.517 1.00 0.00 O ATOM 441 CB GLN A 28 6.752 3.137 -1.486 1.00 0.00 C ATOM 442 CG GLN A 28 7.747 3.168 -0.313 1.00 0.00 C ATOM 443 CD GLN A 28 7.142 3.786 0.949 1.00 0.00 C ATOM 444 OE1 GLN A 28 7.659 4.751 1.506 1.00 0.00 O ATOM 445 NE2 GLN A 28 6.023 3.229 1.402 1.00 0.00 N ATOM 0 H GLN A 28 5.309 2.771 -3.403 1.00 0.00 H new ATOM 0 HA GLN A 28 7.373 1.267 -2.277 1.00 0.00 H new ATOM 0 HB2 GLN A 28 7.159 3.725 -2.308 1.00 0.00 H new ATOM 0 HB3 GLN A 28 5.827 3.622 -1.175 1.00 0.00 H new ATOM 0 HG2 GLN A 28 8.078 2.153 -0.094 1.00 0.00 H new ATOM 0 HG3 GLN A 28 8.631 3.736 -0.605 1.00 0.00 H new ATOM 0 HE21 GLN A 28 5.619 2.428 0.916 1.00 0.00 H new ATOM 0 HE22 GLN A 28 5.569 3.602 2.235 1.00 0.00 H new ATOM 454 N MET A 29 4.545 1.104 -0.515 1.00 0.00 N ATOM 455 CA MET A 29 3.857 0.291 0.481 1.00 0.00 C ATOM 456 C MET A 29 3.704 -1.165 0.035 1.00 0.00 C ATOM 457 O MET A 29 3.981 -2.069 0.824 1.00 0.00 O ATOM 458 CB MET A 29 2.498 0.902 0.833 1.00 0.00 C ATOM 459 CG MET A 29 2.650 2.219 1.596 1.00 0.00 C ATOM 460 SD MET A 29 1.090 2.949 2.164 1.00 0.00 S ATOM 461 CE MET A 29 0.854 2.033 3.708 1.00 0.00 C ATOM 0 H MET A 29 3.997 1.893 -0.857 1.00 0.00 H new ATOM 0 HA MET A 29 4.478 0.285 1.377 1.00 0.00 H new ATOM 0 HB2 MET A 29 1.929 1.074 -0.081 1.00 0.00 H new ATOM 0 HB3 MET A 29 1.927 0.196 1.436 1.00 0.00 H new ATOM 0 HG2 MET A 29 3.293 2.051 2.460 1.00 0.00 H new ATOM 0 HG3 MET A 29 3.160 2.938 0.955 1.00 0.00 H new ATOM 0 HE1 MET A 29 -0.067 2.362 4.189 1.00 0.00 H new ATOM 0 HE2 MET A 29 0.790 0.966 3.492 1.00 0.00 H new ATOM 0 HE3 MET A 29 1.697 2.219 4.374 1.00 0.00 H new ATOM 471 N LYS A 30 3.279 -1.400 -1.215 1.00 0.00 N ATOM 472 CA LYS A 30 3.157 -2.748 -1.765 1.00 0.00 C ATOM 473 C LYS A 30 4.468 -3.520 -1.592 1.00 0.00 C ATOM 474 O LYS A 30 4.473 -4.615 -1.033 1.00 0.00 O ATOM 475 CB LYS A 30 2.752 -2.700 -3.246 1.00 0.00 C ATOM 476 CG LYS A 30 1.327 -2.186 -3.495 1.00 0.00 C ATOM 477 CD LYS A 30 0.267 -3.251 -3.187 1.00 0.00 C ATOM 478 CE LYS A 30 -1.106 -2.800 -3.700 1.00 0.00 C ATOM 479 NZ LYS A 30 -2.160 -3.782 -3.385 1.00 0.00 N ATOM 0 H LYS A 30 3.013 -0.662 -1.866 1.00 0.00 H new ATOM 0 HA LYS A 30 2.374 -3.269 -1.215 1.00 0.00 H new ATOM 0 HB2 LYS A 30 3.455 -2.062 -3.782 1.00 0.00 H new ATOM 0 HB3 LYS A 30 2.844 -3.701 -3.668 1.00 0.00 H new ATOM 0 HG2 LYS A 30 1.146 -1.306 -2.877 1.00 0.00 H new ATOM 0 HG3 LYS A 30 1.232 -1.871 -4.534 1.00 0.00 H new ATOM 0 HD2 LYS A 30 0.545 -4.196 -3.654 1.00 0.00 H new ATOM 0 HD3 LYS A 30 0.221 -3.428 -2.112 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -1.362 -1.838 -3.256 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -1.059 -2.651 -4.779 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -2.907 -3.733 -4.107 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -1.752 -4.738 -3.374 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -2.566 -3.569 -2.451 1.00 0.00 H new ATOM 493 N LYS A 31 5.581 -2.938 -2.053 1.00 0.00 N ATOM 494 CA LYS A 31 6.897 -3.541 -1.975 1.00 0.00 C ATOM 495 C LYS A 31 7.393 -3.688 -0.536 1.00 0.00 C ATOM 496 O LYS A 31 8.043 -4.680 -0.227 1.00 0.00 O ATOM 497 CB LYS A 31 7.861 -2.678 -2.782 1.00 0.00 C ATOM 498 CG LYS A 31 7.536 -2.694 -4.280 1.00 0.00 C ATOM 499 CD LYS A 31 7.851 -4.015 -5.003 1.00 0.00 C ATOM 500 CE LYS A 31 9.226 -4.630 -4.706 1.00 0.00 C ATOM 501 NZ LYS A 31 10.339 -3.695 -4.950 1.00 0.00 N ATOM 0 H LYS A 31 5.582 -2.019 -2.496 1.00 0.00 H new ATOM 0 HA LYS A 31 6.841 -4.550 -2.383 1.00 0.00 H new ATOM 0 HB2 LYS A 31 7.823 -1.653 -2.414 1.00 0.00 H new ATOM 0 HB3 LYS A 31 8.880 -3.034 -2.629 1.00 0.00 H new ATOM 0 HG2 LYS A 31 6.477 -2.471 -4.408 1.00 0.00 H new ATOM 0 HG3 LYS A 31 8.091 -1.891 -4.765 1.00 0.00 H new ATOM 0 HD2 LYS A 31 7.084 -4.743 -4.739 1.00 0.00 H new ATOM 0 HD3 LYS A 31 7.774 -3.846 -6.077 1.00 0.00 H new ATOM 0 HE2 LYS A 31 9.255 -4.957 -3.667 1.00 0.00 H new ATOM 0 HE3 LYS A 31 9.362 -5.518 -5.324 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 11.241 -4.165 -4.733 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 10.333 -3.401 -5.948 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 10.229 -2.858 -4.342 1.00 0.00 H new ATOM 515 N GLU A 32 7.111 -2.713 0.335 1.00 0.00 N ATOM 516 CA GLU A 32 7.573 -2.684 1.719 1.00 0.00 C ATOM 517 C GLU A 32 7.065 -3.891 2.505 1.00 0.00 C ATOM 518 O GLU A 32 7.841 -4.501 3.240 1.00 0.00 O ATOM 519 CB GLU A 32 7.125 -1.374 2.389 1.00 0.00 C ATOM 520 CG GLU A 32 8.091 -0.217 2.115 1.00 0.00 C ATOM 521 CD GLU A 32 9.311 -0.282 3.031 1.00 0.00 C ATOM 522 OE1 GLU A 32 10.359 -0.764 2.612 1.00 0.00 O ATOM 523 OE2 GLU A 32 9.139 0.216 4.288 1.00 0.00 O ATOM 0 H GLU A 32 6.541 -1.904 0.087 1.00 0.00 H new ATOM 0 HA GLU A 32 8.662 -2.732 1.717 1.00 0.00 H new ATOM 0 HB2 GLU A 32 6.131 -1.107 2.030 1.00 0.00 H new ATOM 0 HB3 GLU A 32 7.044 -1.529 3.465 1.00 0.00 H new ATOM 0 HG2 GLU A 32 8.413 -0.249 1.074 1.00 0.00 H new ATOM 0 HG3 GLU A 32 7.575 0.732 2.260 1.00 0.00 H new