USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=5 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= -0.808 X(o=-0.81,f=-0.81) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.554 USER MOD Single : A 17 GLN : amide:sc= -0.348 X(o=-0.35,f=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 GLN : amide:sc= 0.862 K(o=0.86,f=-0.82) USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 MET CE :methyl -134:sc= 0 (180deg=-0.00629) USER MOD Single : A 30 LYS NZ :NH3+ -134:sc= 0.0257 (180deg=-0.00101) USER MOD Single : A 31 LYS NZ :NH3+ -124:sc= -0.15 (180deg=-1.08) USER MOD ----------------------------------------------------------------- ATOM 74 N GLN A 5 -9.027 -6.269 1.690 1.00 0.00 N ATOM 75 CA GLN A 5 -9.398 -6.303 3.094 1.00 0.00 C ATOM 76 C GLN A 5 -8.223 -6.725 3.995 1.00 0.00 C ATOM 77 O GLN A 5 -7.929 -6.043 4.975 1.00 0.00 O ATOM 78 CB GLN A 5 -10.628 -7.195 3.231 1.00 0.00 C ATOM 79 CG GLN A 5 -11.874 -6.405 2.813 1.00 0.00 C ATOM 80 CD GLN A 5 -11.906 -6.037 1.326 1.00 0.00 C ATOM 81 OE1 GLN A 5 -12.154 -6.897 0.485 1.00 0.00 O ATOM 82 NE2 GLN A 5 -11.651 -4.770 0.982 1.00 0.00 N ATOM 0 HA GLN A 5 -9.652 -5.302 3.443 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -10.519 -8.082 2.607 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -10.729 -7.539 4.260 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -12.761 -6.992 3.051 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -11.928 -5.491 3.405 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -11.448 -4.077 1.702 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -11.659 -4.497 -0.001 1.00 0.00 H new ATOM 91 N ASP A 6 -7.537 -7.832 3.671 1.00 0.00 N ATOM 92 CA ASP A 6 -6.316 -8.260 4.368 1.00 0.00 C ATOM 93 C ASP A 6 -5.235 -7.176 4.328 1.00 0.00 C ATOM 94 O ASP A 6 -4.511 -6.945 5.293 1.00 0.00 O ATOM 95 CB ASP A 6 -5.766 -9.545 3.729 1.00 0.00 C ATOM 96 CG ASP A 6 -5.271 -10.527 4.786 1.00 0.00 C ATOM 97 OD1 ASP A 6 -5.896 -11.565 4.991 1.00 0.00 O ATOM 98 OD2 ASP A 6 -4.131 -10.165 5.442 1.00 0.00 O ATOM 0 H ASP A 6 -7.816 -8.457 2.915 1.00 0.00 H new ATOM 0 HA ASP A 6 -6.581 -8.445 5.409 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -6.544 -10.016 3.129 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -4.949 -9.295 3.052 1.00 0.00 H new ATOM 104 N PHE A 7 -5.164 -6.516 3.175 1.00 0.00 N ATOM 105 CA PHE A 7 -4.362 -5.357 2.856 1.00 0.00 C ATOM 106 C PHE A 7 -4.610 -4.318 3.922 1.00 0.00 C ATOM 107 O PHE A 7 -3.665 -3.947 4.590 1.00 0.00 O ATOM 108 CB PHE A 7 -4.760 -4.881 1.457 1.00 0.00 C ATOM 109 CG PHE A 7 -4.143 -3.613 0.917 1.00 0.00 C ATOM 110 CD1 PHE A 7 -4.616 -2.346 1.320 1.00 0.00 C ATOM 111 CD2 PHE A 7 -3.162 -3.707 -0.084 1.00 0.00 C ATOM 112 CE1 PHE A 7 -4.184 -1.193 0.645 1.00 0.00 C ATOM 113 CE2 PHE A 7 -2.762 -2.561 -0.785 1.00 0.00 C ATOM 114 CZ PHE A 7 -3.293 -1.311 -0.433 1.00 0.00 C ATOM 0 H PHE A 7 -5.720 -6.813 2.373 1.00 0.00 H new ATOM 0 HA PHE A 7 -3.294 -5.572 2.842 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -4.529 -5.684 0.757 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.842 -4.751 1.448 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -5.308 -2.263 2.145 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -2.716 -4.663 -0.314 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -4.536 -0.220 0.954 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -2.049 -2.640 -1.592 1.00 0.00 H new ATOM 0 HZ PHE A 7 -3.014 -0.433 -0.996 1.00 0.00 H new ATOM 124 N VAL A 8 -5.857 -3.896 4.140 1.00 0.00 N ATOM 125 CA VAL A 8 -6.175 -2.914 5.168 1.00 0.00 C ATOM 126 C VAL A 8 -5.642 -3.324 6.544 1.00 0.00 C ATOM 127 O VAL A 8 -5.225 -2.454 7.307 1.00 0.00 O ATOM 128 CB VAL A 8 -7.687 -2.634 5.156 1.00 0.00 C ATOM 129 CG1 VAL A 8 -8.229 -2.083 6.482 1.00 0.00 C ATOM 130 CG2 VAL A 8 -7.936 -1.615 4.048 1.00 0.00 C ATOM 0 H VAL A 8 -6.666 -4.224 3.612 1.00 0.00 H new ATOM 0 HA VAL A 8 -5.662 -1.980 4.940 1.00 0.00 H new ATOM 0 HB VAL A 8 -8.208 -3.577 4.993 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -9.302 -1.911 6.393 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -8.041 -2.803 7.279 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -7.729 -1.143 6.717 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -9.000 -1.383 4.000 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -7.375 -0.704 4.258 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -7.611 -2.029 3.093 1.00 0.00 H new ATOM 140 N SER A 9 -5.605 -4.627 6.854 1.00 0.00 N ATOM 141 CA SER A 9 -5.060 -5.082 8.131 1.00 0.00 C ATOM 142 C SER A 9 -3.544 -4.838 8.206 1.00 0.00 C ATOM 143 O SER A 9 -3.035 -4.402 9.236 1.00 0.00 O ATOM 144 CB SER A 9 -5.410 -6.555 8.376 1.00 0.00 C ATOM 145 OG SER A 9 -5.138 -6.902 9.717 1.00 0.00 O ATOM 0 H SER A 9 -5.942 -5.372 6.245 1.00 0.00 H new ATOM 0 HA SER A 9 -5.520 -4.496 8.927 1.00 0.00 H new ATOM 0 HB2 SER A 9 -6.463 -6.728 8.154 1.00 0.00 H new ATOM 0 HB3 SER A 9 -4.834 -7.190 7.704 1.00 0.00 H new ATOM 0 HG SER A 9 -5.366 -7.844 9.864 1.00 0.00 H new ATOM 151 N VAL A 10 -2.830 -5.127 7.112 1.00 0.00 N ATOM 152 CA VAL A 10 -1.374 -5.060 7.006 1.00 0.00 C ATOM 153 C VAL A 10 -0.875 -3.629 6.734 1.00 0.00 C ATOM 154 O VAL A 10 0.228 -3.266 7.142 1.00 0.00 O ATOM 155 CB VAL A 10 -0.947 -6.045 5.901 1.00 0.00 C ATOM 156 CG1 VAL A 10 0.538 -5.927 5.538 1.00 0.00 C ATOM 157 CG2 VAL A 10 -1.225 -7.492 6.332 1.00 0.00 C ATOM 0 H VAL A 10 -3.272 -5.426 6.243 1.00 0.00 H new ATOM 0 HA VAL A 10 -0.918 -5.342 7.955 1.00 0.00 H new ATOM 0 HB VAL A 10 -1.536 -5.784 5.022 1.00 0.00 H new ATOM 0 HG11 VAL A 10 0.779 -6.645 4.755 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.746 -4.918 5.182 1.00 0.00 H new ATOM 0 HG13 VAL A 10 1.145 -6.133 6.419 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -0.917 -8.173 5.539 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -0.665 -7.715 7.240 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.291 -7.616 6.523 1.00 0.00 H new ATOM 167 N PHE A 11 -1.670 -2.827 6.020 1.00 0.00 N ATOM 168 CA PHE A 11 -1.341 -1.500 5.529 1.00 0.00 C ATOM 169 C PHE A 11 -1.722 -0.478 6.590 1.00 0.00 C ATOM 170 O PHE A 11 -0.978 0.474 6.820 1.00 0.00 O ATOM 171 CB PHE A 11 -2.060 -1.254 4.187 1.00 0.00 C ATOM 172 CG PHE A 11 -1.312 -1.838 2.993 1.00 0.00 C ATOM 173 CD1 PHE A 11 -1.029 -3.218 2.943 1.00 0.00 C ATOM 174 CD2 PHE A 11 -0.869 -1.008 1.944 1.00 0.00 C ATOM 175 CE1 PHE A 11 -0.314 -3.761 1.867 1.00 0.00 C ATOM 176 CE2 PHE A 11 -0.170 -1.560 0.852 1.00 0.00 C ATOM 177 CZ PHE A 11 0.066 -2.944 0.795 1.00 0.00 C ATOM 0 H PHE A 11 -2.614 -3.110 5.758 1.00 0.00 H new ATOM 0 HA PHE A 11 -0.271 -1.407 5.342 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -3.058 -1.689 4.231 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -2.186 -0.181 4.040 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -1.366 -3.863 3.741 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -1.066 0.053 1.977 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -0.056 -4.810 1.865 1.00 0.00 H new ATOM 0 HE2 PHE A 11 0.185 -0.919 0.058 1.00 0.00 H new ATOM 0 HZ PHE A 11 0.540 -3.377 -0.074 1.00 0.00 H new ATOM 187 N GLY A 12 -2.879 -0.683 7.229 1.00 0.00 N ATOM 188 CA GLY A 12 -3.396 0.207 8.251 1.00 0.00 C ATOM 189 C GLY A 12 -4.121 1.396 7.628 1.00 0.00 C ATOM 190 O GLY A 12 -4.437 2.344 8.345 1.00 0.00 O ATOM 0 H GLY A 12 -3.483 -1.484 7.042 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -4.079 -0.339 8.902 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.577 0.563 8.876 1.00 0.00 H new ATOM 194 N ILE A 13 -4.374 1.364 6.308 1.00 0.00 N ATOM 195 CA ILE A 13 -5.037 2.447 5.597 1.00 0.00 C ATOM 196 C ILE A 13 -5.978 1.882 4.539 1.00 0.00 C ATOM 197 O ILE A 13 -5.684 0.855 3.927 1.00 0.00 O ATOM 198 CB ILE A 13 -4.034 3.442 4.985 1.00 0.00 C ATOM 199 CG1 ILE A 13 -3.065 2.803 3.975 1.00 0.00 C ATOM 200 CG2 ILE A 13 -3.267 4.191 6.084 1.00 0.00 C ATOM 201 CD1 ILE A 13 -2.343 3.867 3.145 1.00 0.00 C ATOM 0 H ILE A 13 -4.119 0.578 5.710 1.00 0.00 H new ATOM 0 HA ILE A 13 -5.625 3.010 6.321 1.00 0.00 H new ATOM 0 HB ILE A 13 -4.629 4.156 4.416 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -2.333 2.194 4.506 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -3.615 2.134 3.313 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -2.565 4.888 5.627 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -3.971 4.742 6.708 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -2.720 3.476 6.698 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -1.666 3.382 2.441 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -3.075 4.458 2.595 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -1.773 4.519 3.806 1.00 0.00 H new ATOM 213 N THR A 14 -7.108 2.570 4.344 1.00 0.00 N ATOM 214 CA THR A 14 -8.184 2.165 3.455 1.00 0.00 C ATOM 215 C THR A 14 -7.797 2.166 1.988 1.00 0.00 C ATOM 216 O THR A 14 -6.846 2.815 1.564 1.00 0.00 O ATOM 217 CB THR A 14 -9.476 2.980 3.733 1.00 0.00 C ATOM 218 OG1 THR A 14 -10.059 3.502 2.565 1.00 0.00 O ATOM 219 CG2 THR A 14 -9.300 4.216 4.626 1.00 0.00 C ATOM 0 H THR A 14 -7.298 3.452 4.820 1.00 0.00 H new ATOM 0 HA THR A 14 -8.396 1.121 3.684 1.00 0.00 H new ATOM 0 HB THR A 14 -10.090 2.228 4.227 1.00 0.00 H new ATOM 0 HG1 THR A 14 -10.868 4.003 2.799 1.00 0.00 H new ATOM 0 HG21 THR A 14 -10.262 4.711 4.756 1.00 0.00 H new ATOM 0 HG22 THR A 14 -8.915 3.910 5.599 1.00 0.00 H new ATOM 0 HG23 THR A 14 -8.597 4.906 4.158 1.00 0.00 H new ATOM 227 N ARG A 15 -8.600 1.410 1.235 1.00 0.00 N ATOM 228 CA ARG A 15 -8.618 1.369 -0.216 1.00 0.00 C ATOM 229 C ARG A 15 -8.772 2.790 -0.759 1.00 0.00 C ATOM 230 O ARG A 15 -8.109 3.168 -1.723 1.00 0.00 O ATOM 231 CB ARG A 15 -9.817 0.506 -0.660 1.00 0.00 C ATOM 232 CG ARG A 15 -9.416 -0.670 -1.555 1.00 0.00 C ATOM 233 CD ARG A 15 -10.659 -1.372 -2.101 1.00 0.00 C ATOM 234 NE ARG A 15 -11.262 -0.515 -3.110 1.00 0.00 N ATOM 235 CZ ARG A 15 -12.427 -0.725 -3.744 1.00 0.00 C ATOM 236 NH1 ARG A 15 -13.164 -1.812 -3.475 1.00 0.00 N ATOM 237 NH2 ARG A 15 -12.855 0.160 -4.655 1.00 0.00 N ATOM 0 H ARG A 15 -9.287 0.781 1.649 1.00 0.00 H new ATOM 0 HA ARG A 15 -7.691 0.942 -0.598 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -10.328 0.124 0.224 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -10.530 1.134 -1.194 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -8.800 -0.313 -2.380 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -8.811 -1.377 -0.988 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -10.391 -2.336 -2.533 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -11.368 -1.568 -1.297 1.00 0.00 H new ATOM 0 HE ARG A 15 -10.749 0.330 -3.361 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -12.841 -2.489 -2.783 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -14.048 -1.962 -3.962 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -12.297 0.988 -4.864 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -13.739 0.006 -5.140 1.00 0.00 H new ATOM 251 N GLY A 16 -9.655 3.566 -0.118 1.00 0.00 N ATOM 252 CA GLY A 16 -9.939 4.942 -0.478 1.00 0.00 C ATOM 253 C GLY A 16 -8.703 5.815 -0.292 1.00 0.00 C ATOM 254 O GLY A 16 -8.277 6.485 -1.231 1.00 0.00 O ATOM 0 H GLY A 16 -10.198 3.239 0.681 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -10.272 4.990 -1.515 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -10.755 5.323 0.136 1.00 0.00 H new ATOM 258 N GLN A 17 -8.119 5.803 0.915 1.00 0.00 N ATOM 259 CA GLN A 17 -6.963 6.637 1.212 1.00 0.00 C ATOM 260 C GLN A 17 -5.751 6.207 0.384 1.00 0.00 C ATOM 261 O GLN A 17 -4.986 7.057 -0.063 1.00 0.00 O ATOM 262 CB GLN A 17 -6.670 6.635 2.716 1.00 0.00 C ATOM 263 CG GLN A 17 -5.615 7.691 3.069 1.00 0.00 C ATOM 264 CD GLN A 17 -5.540 7.901 4.576 1.00 0.00 C ATOM 265 OE1 GLN A 17 -5.968 8.932 5.088 1.00 0.00 O ATOM 266 NE2 GLN A 17 -5.007 6.912 5.293 1.00 0.00 N ATOM 0 H GLN A 17 -8.433 5.224 1.694 1.00 0.00 H new ATOM 0 HA GLN A 17 -7.191 7.664 0.928 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -7.588 6.833 3.270 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -6.320 5.649 3.021 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -4.641 7.378 2.692 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -5.859 8.633 2.578 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -4.663 6.072 4.827 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -4.943 6.995 6.308 1.00 0.00 H new ATOM 275 N PHE A 18 -5.584 4.902 0.148 1.00 0.00 N ATOM 276 CA PHE A 18 -4.498 4.382 -0.664 1.00 0.00 C ATOM 277 C PHE A 18 -4.621 4.891 -2.099 1.00 0.00 C ATOM 278 O PHE A 18 -3.646 5.386 -2.655 1.00 0.00 O ATOM 279 CB PHE A 18 -4.508 2.853 -0.608 1.00 0.00 C ATOM 280 CG PHE A 18 -3.350 2.214 -1.341 1.00 0.00 C ATOM 281 CD1 PHE A 18 -2.113 2.067 -0.688 1.00 0.00 C ATOM 282 CD2 PHE A 18 -3.503 1.761 -2.666 1.00 0.00 C ATOM 283 CE1 PHE A 18 -1.044 1.435 -1.342 1.00 0.00 C ATOM 284 CE2 PHE A 18 -2.427 1.140 -3.323 1.00 0.00 C ATOM 285 CZ PHE A 18 -1.204 0.960 -2.653 1.00 0.00 C ATOM 0 H PHE A 18 -6.203 4.181 0.519 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.544 4.734 -0.271 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -4.487 2.536 0.435 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -5.443 2.488 -1.034 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -1.986 2.441 0.317 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -4.446 1.891 -3.176 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -0.098 1.314 -0.836 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -2.539 0.801 -4.342 1.00 0.00 H new ATOM 0 HZ PHE A 18 -0.387 0.456 -3.148 1.00 0.00 H new ATOM 295 N ALA A 19 -5.821 4.800 -2.687 1.00 0.00 N ATOM 296 CA ALA A 19 -6.067 5.299 -4.034 1.00 0.00 C ATOM 297 C ALA A 19 -5.929 6.825 -4.125 1.00 0.00 C ATOM 298 O ALA A 19 -5.701 7.344 -5.216 1.00 0.00 O ATOM 299 CB ALA A 19 -7.463 4.860 -4.482 1.00 0.00 C ATOM 0 H ALA A 19 -6.638 4.381 -2.242 1.00 0.00 H new ATOM 0 HA ALA A 19 -5.311 4.877 -4.696 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -7.655 5.230 -5.489 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -7.521 3.772 -4.478 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -8.209 5.266 -3.799 1.00 0.00 H new ATOM 305 N ALA A 20 -6.013 7.538 -2.991 1.00 0.00 N ATOM 306 CA ALA A 20 -5.799 8.977 -2.924 1.00 0.00 C ATOM 307 C ALA A 20 -4.306 9.307 -2.822 1.00 0.00 C ATOM 308 O ALA A 20 -3.861 10.300 -3.396 1.00 0.00 O ATOM 309 CB ALA A 20 -6.577 9.568 -1.746 1.00 0.00 C ATOM 0 H ALA A 20 -6.235 7.118 -2.088 1.00 0.00 H new ATOM 0 HA ALA A 20 -6.171 9.427 -3.844 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -6.411 10.644 -1.704 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -7.641 9.370 -1.876 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -6.234 9.111 -0.818 1.00 0.00 H new ATOM 315 N LEU A 21 -3.534 8.486 -2.095 1.00 0.00 N ATOM 316 CA LEU A 21 -2.098 8.675 -1.917 1.00 0.00 C ATOM 317 C LEU A 21 -1.396 8.610 -3.282 1.00 0.00 C ATOM 318 O LEU A 21 -1.863 7.885 -4.159 1.00 0.00 O ATOM 319 CB LEU A 21 -1.543 7.580 -0.990 1.00 0.00 C ATOM 320 CG LEU A 21 -1.758 7.864 0.506 1.00 0.00 C ATOM 321 CD1 LEU A 21 -1.328 6.645 1.328 1.00 0.00 C ATOM 322 CD2 LEU A 21 -0.972 9.091 0.980 1.00 0.00 C ATOM 0 H LEU A 21 -3.899 7.665 -1.611 1.00 0.00 H new ATOM 0 HA LEU A 21 -1.914 9.651 -1.467 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -2.016 6.631 -1.241 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -0.476 7.464 -1.178 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.819 8.068 0.650 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -1.481 6.848 2.388 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -1.923 5.780 1.035 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -0.273 6.438 1.147 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -1.155 9.252 2.042 1.00 0.00 H new ATOM 0 HD22 LEU A 21 0.093 8.926 0.816 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -1.294 9.968 0.419 1.00 0.00 H new ATOM 334 N PRO A 22 -0.283 9.342 -3.489 1.00 0.00 N ATOM 335 CA PRO A 22 0.476 9.307 -4.734 1.00 0.00 C ATOM 336 C PRO A 22 0.864 7.889 -5.154 1.00 0.00 C ATOM 337 O PRO A 22 1.164 7.055 -4.303 1.00 0.00 O ATOM 338 CB PRO A 22 1.739 10.124 -4.470 1.00 0.00 C ATOM 339 CG PRO A 22 1.306 11.114 -3.398 1.00 0.00 C ATOM 340 CD PRO A 22 0.310 10.303 -2.568 1.00 0.00 C ATOM 0 HA PRO A 22 -0.130 9.706 -5.547 1.00 0.00 H new ATOM 0 HB2 PRO A 22 2.560 9.494 -4.126 1.00 0.00 H new ATOM 0 HB3 PRO A 22 2.083 10.633 -5.370 1.00 0.00 H new ATOM 0 HG2 PRO A 22 2.150 11.454 -2.798 1.00 0.00 H new ATOM 0 HG3 PRO A 22 0.844 12.001 -3.830 1.00 0.00 H new ATOM 0 HD2 PRO A 22 0.810 9.796 -1.742 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -0.452 10.948 -2.131 1.00 0.00 H new ATOM 348 N GLY A 23 0.899 7.641 -6.469 1.00 0.00 N ATOM 349 CA GLY A 23 1.286 6.363 -7.054 1.00 0.00 C ATOM 350 C GLY A 23 2.631 5.853 -6.528 1.00 0.00 C ATOM 351 O GLY A 23 2.816 4.646 -6.381 1.00 0.00 O ATOM 0 H GLY A 23 0.652 8.343 -7.167 1.00 0.00 H new ATOM 0 HA2 GLY A 23 0.514 5.623 -6.842 1.00 0.00 H new ATOM 0 HA3 GLY A 23 1.340 6.466 -8.138 1.00 0.00 H new ATOM 355 N TRP A 24 3.567 6.760 -6.228 1.00 0.00 N ATOM 356 CA TRP A 24 4.849 6.386 -5.655 1.00 0.00 C ATOM 357 C TRP A 24 4.680 5.865 -4.234 1.00 0.00 C ATOM 358 O TRP A 24 5.220 4.816 -3.900 1.00 0.00 O ATOM 359 CB TRP A 24 5.848 7.553 -5.752 1.00 0.00 C ATOM 360 CG TRP A 24 5.750 8.582 -4.668 1.00 0.00 C ATOM 361 CD1 TRP A 24 5.130 9.782 -4.735 1.00 0.00 C ATOM 362 CD2 TRP A 24 6.257 8.474 -3.307 1.00 0.00 C ATOM 363 NE1 TRP A 24 5.157 10.391 -3.495 1.00 0.00 N ATOM 364 CE2 TRP A 24 5.819 9.609 -2.569 1.00 0.00 C ATOM 365 CE3 TRP A 24 6.951 7.469 -2.601 1.00 0.00 C ATOM 366 CZ2 TRP A 24 6.060 9.742 -1.194 1.00 0.00 C ATOM 367 CZ3 TRP A 24 7.235 7.614 -1.231 1.00 0.00 C ATOM 368 CH2 TRP A 24 6.801 8.752 -0.529 1.00 0.00 C ATOM 0 H TRP A 24 3.452 7.763 -6.377 1.00 0.00 H new ATOM 0 HA TRP A 24 5.269 5.564 -6.235 1.00 0.00 H new ATOM 0 HB2 TRP A 24 6.858 7.144 -5.749 1.00 0.00 H new ATOM 0 HB3 TRP A 24 5.708 8.049 -6.712 1.00 0.00 H new ATOM 0 HD1 TRP A 24 4.681 10.201 -5.624 1.00 0.00 H new ATOM 0 HE1 TRP A 24 4.742 11.300 -3.290 1.00 0.00 H new ATOM 0 HE3 TRP A 24 7.269 6.576 -3.119 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 5.680 10.596 -0.653 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 7.791 6.845 -0.715 1.00 0.00 H new ATOM 0 HH2 TRP A 24 7.037 8.864 0.519 1.00 0.00 H new ATOM 379 N LYS A 25 3.959 6.598 -3.383 1.00 0.00 N ATOM 380 CA LYS A 25 3.755 6.183 -2.009 1.00 0.00 C ATOM 381 C LYS A 25 3.022 4.834 -2.040 1.00 0.00 C ATOM 382 O LYS A 25 3.322 3.955 -1.237 1.00 0.00 O ATOM 383 CB LYS A 25 3.013 7.290 -1.241 1.00 0.00 C ATOM 384 CG LYS A 25 2.289 6.817 0.019 1.00 0.00 C ATOM 385 CD LYS A 25 3.248 6.325 1.113 1.00 0.00 C ATOM 386 CE LYS A 25 4.027 7.475 1.763 1.00 0.00 C ATOM 387 NZ LYS A 25 4.928 6.984 2.821 1.00 0.00 N ATOM 0 H LYS A 25 3.510 7.480 -3.629 1.00 0.00 H new ATOM 0 HA LYS A 25 4.693 6.037 -1.473 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.729 8.064 -0.964 1.00 0.00 H new ATOM 0 HB3 LYS A 25 2.287 7.753 -1.909 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.686 7.635 0.413 1.00 0.00 H new ATOM 0 HG3 LYS A 25 1.602 6.012 -0.244 1.00 0.00 H new ATOM 0 HD2 LYS A 25 2.681 5.794 1.878 1.00 0.00 H new ATOM 0 HD3 LYS A 25 3.950 5.610 0.683 1.00 0.00 H new ATOM 0 HE2 LYS A 25 4.607 7.999 1.003 1.00 0.00 H new ATOM 0 HE3 LYS A 25 3.328 8.197 2.185 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 5.440 7.786 3.241 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 4.371 6.506 3.557 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 5.610 6.313 2.413 1.00 0.00 H new ATOM 401 N GLN A 26 2.097 4.658 -2.995 1.00 0.00 N ATOM 402 CA GLN A 26 1.339 3.421 -3.148 1.00 0.00 C ATOM 403 C GLN A 26 2.287 2.252 -3.396 1.00 0.00 C ATOM 404 O GLN A 26 2.280 1.276 -2.646 1.00 0.00 O ATOM 405 CB GLN A 26 0.339 3.503 -4.310 1.00 0.00 C ATOM 406 CG GLN A 26 -0.897 4.353 -4.006 1.00 0.00 C ATOM 407 CD GLN A 26 -1.893 4.315 -5.165 1.00 0.00 C ATOM 408 OE1 GLN A 26 -2.008 3.311 -5.867 1.00 0.00 O ATOM 409 NE2 GLN A 26 -2.620 5.410 -5.377 1.00 0.00 N ATOM 0 H GLN A 26 1.858 5.374 -3.681 1.00 0.00 H new ATOM 0 HA GLN A 26 0.783 3.268 -2.223 1.00 0.00 H new ATOM 0 HB2 GLN A 26 0.845 3.914 -5.183 1.00 0.00 H new ATOM 0 HB3 GLN A 26 0.019 2.495 -4.573 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -1.378 3.989 -3.098 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -0.595 5.383 -3.816 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -2.500 6.226 -4.777 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -3.297 5.433 -6.140 1.00 0.00 H new ATOM 418 N LEU A 27 3.091 2.351 -4.460 1.00 0.00 N ATOM 419 CA LEU A 27 3.987 1.284 -4.875 1.00 0.00 C ATOM 420 C LEU A 27 5.021 1.001 -3.788 1.00 0.00 C ATOM 421 O LEU A 27 5.338 -0.159 -3.530 1.00 0.00 O ATOM 422 CB LEU A 27 4.564 1.621 -6.263 1.00 0.00 C ATOM 423 CG LEU A 27 5.875 2.419 -6.325 1.00 0.00 C ATOM 424 CD1 LEU A 27 7.133 1.554 -6.150 1.00 0.00 C ATOM 425 CD2 LEU A 27 5.975 3.111 -7.691 1.00 0.00 C ATOM 0 H LEU A 27 3.133 3.179 -5.055 1.00 0.00 H new ATOM 0 HA LEU A 27 3.452 0.342 -4.993 1.00 0.00 H new ATOM 0 HB2 LEU A 27 4.718 0.683 -6.797 1.00 0.00 H new ATOM 0 HB3 LEU A 27 3.807 2.180 -6.813 1.00 0.00 H new ATOM 0 HG LEU A 27 5.841 3.128 -5.498 1.00 0.00 H new ATOM 0 HD11 LEU A 27 8.020 2.186 -6.205 1.00 0.00 H new ATOM 0 HD12 LEU A 27 7.101 1.057 -5.180 1.00 0.00 H new ATOM 0 HD13 LEU A 27 7.172 0.804 -6.940 1.00 0.00 H new ATOM 0 HD21 LEU A 27 6.903 3.680 -7.744 1.00 0.00 H new ATOM 0 HD22 LEU A 27 5.965 2.360 -8.481 1.00 0.00 H new ATOM 0 HD23 LEU A 27 5.128 3.785 -7.820 1.00 0.00 H new ATOM 437 N GLN A 28 5.509 2.053 -3.119 1.00 0.00 N ATOM 438 CA GLN A 28 6.444 1.916 -2.014 1.00 0.00 C ATOM 439 C GLN A 28 5.834 1.054 -0.905 1.00 0.00 C ATOM 440 O GLN A 28 6.458 0.080 -0.492 1.00 0.00 O ATOM 441 CB GLN A 28 6.888 3.280 -1.472 1.00 0.00 C ATOM 442 CG GLN A 28 8.209 3.097 -0.709 1.00 0.00 C ATOM 443 CD GLN A 28 8.503 4.251 0.242 1.00 0.00 C ATOM 444 OE1 GLN A 28 9.437 5.020 0.026 1.00 0.00 O ATOM 445 NE2 GLN A 28 7.715 4.356 1.312 1.00 0.00 N ATOM 0 H GLN A 28 5.262 3.019 -3.334 1.00 0.00 H new ATOM 0 HA GLN A 28 7.336 1.416 -2.391 1.00 0.00 H new ATOM 0 HB2 GLN A 28 7.019 3.988 -2.290 1.00 0.00 H new ATOM 0 HB3 GLN A 28 6.124 3.692 -0.813 1.00 0.00 H new ATOM 0 HG2 GLN A 28 8.171 2.166 -0.143 1.00 0.00 H new ATOM 0 HG3 GLN A 28 9.027 3.003 -1.424 1.00 0.00 H new ATOM 0 HE21 GLN A 28 6.951 3.694 1.450 1.00 0.00 H new ATOM 0 HE22 GLN A 28 7.876 5.098 1.993 1.00 0.00 H new ATOM 454 N MET A 29 4.625 1.393 -0.434 1.00 0.00 N ATOM 455 CA MET A 29 3.927 0.624 0.587 1.00 0.00 C ATOM 456 C MET A 29 3.771 -0.850 0.212 1.00 0.00 C ATOM 457 O MET A 29 3.961 -1.695 1.082 1.00 0.00 O ATOM 458 CB MET A 29 2.573 1.256 0.917 1.00 0.00 C ATOM 459 CG MET A 29 2.761 2.563 1.689 1.00 0.00 C ATOM 460 SD MET A 29 1.230 3.325 2.288 1.00 0.00 S ATOM 461 CE MET A 29 0.892 2.270 3.720 1.00 0.00 C ATOM 0 H MET A 29 4.109 2.212 -0.756 1.00 0.00 H new ATOM 0 HA MET A 29 4.549 0.652 1.482 1.00 0.00 H new ATOM 0 HB2 MET A 29 2.021 1.447 -0.003 1.00 0.00 H new ATOM 0 HB3 MET A 29 1.976 0.561 1.508 1.00 0.00 H new ATOM 0 HG2 MET A 29 3.413 2.373 2.542 1.00 0.00 H new ATOM 0 HG3 MET A 29 3.277 3.276 1.046 1.00 0.00 H new ATOM 0 HE1 MET A 29 -0.159 1.981 3.719 1.00 0.00 H new ATOM 0 HE2 MET A 29 1.514 1.376 3.669 1.00 0.00 H new ATOM 0 HE3 MET A 29 1.117 2.817 4.636 1.00 0.00 H new ATOM 471 N LYS A 30 3.454 -1.176 -1.049 1.00 0.00 N ATOM 472 CA LYS A 30 3.374 -2.573 -1.476 1.00 0.00 C ATOM 473 C LYS A 30 4.686 -3.305 -1.179 1.00 0.00 C ATOM 474 O LYS A 30 4.679 -4.339 -0.514 1.00 0.00 O ATOM 475 CB LYS A 30 3.013 -2.693 -2.963 1.00 0.00 C ATOM 476 CG LYS A 30 1.610 -2.165 -3.282 1.00 0.00 C ATOM 477 CD LYS A 30 1.285 -2.441 -4.757 1.00 0.00 C ATOM 478 CE LYS A 30 -0.009 -1.763 -5.221 1.00 0.00 C ATOM 479 NZ LYS A 30 -1.182 -2.198 -4.442 1.00 0.00 N ATOM 0 H LYS A 30 3.251 -0.496 -1.782 1.00 0.00 H new ATOM 0 HA LYS A 30 2.574 -3.045 -0.905 1.00 0.00 H new ATOM 0 HB2 LYS A 30 3.745 -2.144 -3.555 1.00 0.00 H new ATOM 0 HB3 LYS A 30 3.079 -3.738 -3.264 1.00 0.00 H new ATOM 0 HG2 LYS A 30 0.873 -2.647 -2.639 1.00 0.00 H new ATOM 0 HG3 LYS A 30 1.557 -1.095 -3.081 1.00 0.00 H new ATOM 0 HD2 LYS A 30 2.112 -2.095 -5.377 1.00 0.00 H new ATOM 0 HD3 LYS A 30 1.200 -3.517 -4.910 1.00 0.00 H new ATOM 0 HE2 LYS A 30 0.100 -0.682 -5.136 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -0.174 -1.984 -6.275 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -1.967 -2.416 -5.089 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -0.939 -3.048 -3.894 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -1.469 -1.438 -3.793 1.00 0.00 H new ATOM 493 N LYS A 31 5.811 -2.756 -1.654 1.00 0.00 N ATOM 494 CA LYS A 31 7.131 -3.323 -1.431 1.00 0.00 C ATOM 495 C LYS A 31 7.451 -3.436 0.063 1.00 0.00 C ATOM 496 O LYS A 31 7.919 -4.478 0.510 1.00 0.00 O ATOM 497 CB LYS A 31 8.193 -2.466 -2.125 1.00 0.00 C ATOM 498 CG LYS A 31 7.996 -2.356 -3.637 1.00 0.00 C ATOM 499 CD LYS A 31 9.007 -1.395 -4.282 1.00 0.00 C ATOM 500 CE LYS A 31 10.481 -1.733 -4.003 1.00 0.00 C ATOM 501 NZ LYS A 31 10.978 -1.139 -2.744 1.00 0.00 N ATOM 0 H LYS A 31 5.822 -1.899 -2.207 1.00 0.00 H new ATOM 0 HA LYS A 31 7.137 -4.328 -1.854 1.00 0.00 H new ATOM 0 HB2 LYS A 31 8.182 -1.466 -1.691 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.177 -2.889 -1.925 1.00 0.00 H new ATOM 0 HG2 LYS A 31 8.096 -3.343 -4.088 1.00 0.00 H new ATOM 0 HG3 LYS A 31 6.984 -2.011 -3.846 1.00 0.00 H new ATOM 0 HD2 LYS A 31 8.847 -1.391 -5.360 1.00 0.00 H new ATOM 0 HD3 LYS A 31 8.806 -0.385 -3.926 1.00 0.00 H new ATOM 0 HE2 LYS A 31 10.598 -2.816 -3.959 1.00 0.00 H new ATOM 0 HE3 LYS A 31 11.093 -1.379 -4.833 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 11.817 -0.557 -2.942 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 10.235 -0.545 -2.324 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 11.232 -1.897 -2.079 1.00 0.00 H new ATOM 515 N GLU A 32 7.214 -2.360 0.821 1.00 0.00 N ATOM 516 CA GLU A 32 7.587 -2.220 2.224 1.00 0.00 C ATOM 517 C GLU A 32 6.833 -3.222 3.097 1.00 0.00 C ATOM 518 O GLU A 32 7.459 -3.964 3.852 1.00 0.00 O ATOM 519 CB GLU A 32 7.279 -0.779 2.666 1.00 0.00 C ATOM 520 CG GLU A 32 8.375 0.217 2.267 1.00 0.00 C ATOM 521 CD GLU A 32 9.290 0.564 3.439 1.00 0.00 C ATOM 522 OE1 GLU A 32 9.100 1.614 4.049 1.00 0.00 O ATOM 523 OE2 GLU A 32 10.267 -0.335 3.747 1.00 0.00 O ATOM 0 H GLU A 32 6.739 -1.534 0.456 1.00 0.00 H new ATOM 0 HA GLU A 32 8.651 -2.427 2.340 1.00 0.00 H new ATOM 0 HB2 GLU A 32 6.332 -0.464 2.227 1.00 0.00 H new ATOM 0 HB3 GLU A 32 7.151 -0.756 3.748 1.00 0.00 H new ATOM 0 HG2 GLU A 32 8.969 -0.204 1.456 1.00 0.00 H new ATOM 0 HG3 GLU A 32 7.915 1.128 1.885 1.00 0.00 H new