USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 206 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 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -173:sc= 0 (180deg=-0.0313) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= 0.0473 X(o=0.047,f=0) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 93:sc= 0.343 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 104:sc= 0.313 USER MOD Single : A 20 MET CE :methyl 172:sc= 0 (180deg=-0.039) USER MOD Single : A 22 GLN : amide:sc= -0.788 K(o=-0.79,f=-2.8!) USER MOD Single : A 23 GLN : amide:sc= -0.0294 K(o=-0.029,f=-1.6!) USER MOD Single : A 25 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 3.338 7.656 13.897 1.00 0.00 N ATOM 2 CA MET A 1 4.067 7.448 12.658 1.00 0.00 C ATOM 3 C MET A 1 3.855 6.029 12.128 1.00 0.00 C ATOM 4 O MET A 1 3.564 5.839 10.948 1.00 0.00 O ATOM 5 CB MET A 1 5.559 7.687 12.897 1.00 0.00 C ATOM 6 CG MET A 1 6.278 8.018 11.587 1.00 0.00 C ATOM 7 SD MET A 1 6.276 9.782 11.318 1.00 0.00 S ATOM 8 CE MET A 1 7.997 10.145 11.622 1.00 0.00 C ATOM 0 H1 MET A 1 3.401 8.657 14.173 1.00 0.00 H new ATOM 0 H2 MET A 1 2.340 7.397 13.760 1.00 0.00 H new ATOM 0 H3 MET A 1 3.750 7.064 14.646 1.00 0.00 H new ATOM 0 HA MET A 1 3.692 8.152 11.915 1.00 0.00 H new ATOM 0 HB2 MET A 1 5.691 8.505 13.605 1.00 0.00 H new ATOM 0 HB3 MET A 1 6.005 6.800 13.347 1.00 0.00 H new ATOM 0 HG2 MET A 1 7.303 7.648 11.622 1.00 0.00 H new ATOM 0 HG3 MET A 1 5.786 7.514 10.755 1.00 0.00 H new ATOM 0 HE1 MET A 1 8.171 11.214 11.496 1.00 0.00 H new ATOM 0 HE2 MET A 1 8.256 9.853 12.640 1.00 0.00 H new ATOM 0 HE3 MET A 1 8.616 9.591 10.917 1.00 0.00 H new ATOM 18 N ASP A 2 4.010 5.067 13.027 1.00 0.00 N ATOM 19 CA ASP A 2 3.839 3.670 12.665 1.00 0.00 C ATOM 20 C ASP A 2 2.359 3.397 12.387 1.00 0.00 C ATOM 21 O ASP A 2 2.024 2.503 11.611 1.00 0.00 O ATOM 22 CB ASP A 2 4.285 2.748 13.801 1.00 0.00 C ATOM 23 CG ASP A 2 4.510 1.289 13.400 1.00 0.00 C ATOM 24 OD1 ASP A 2 4.068 0.933 12.286 1.00 0.00 O ATOM 25 OD2 ASP A 2 5.118 0.563 14.216 1.00 0.00 O ATOM 0 H ASP A 2 4.252 5.228 14.005 1.00 0.00 H new ATOM 0 HA ASP A 2 4.447 3.474 11.782 1.00 0.00 H new ATOM 0 HB2 ASP A 2 5.210 3.139 14.224 1.00 0.00 H new ATOM 0 HB3 ASP A 2 3.534 2.780 14.591 1.00 0.00 H new ATOM 30 N LYS A 3 1.513 4.183 13.037 1.00 0.00 N ATOM 31 CA LYS A 3 0.077 4.037 12.869 1.00 0.00 C ATOM 32 C LYS A 3 -0.352 4.716 11.567 1.00 0.00 C ATOM 33 O LYS A 3 -1.267 4.247 10.891 1.00 0.00 O ATOM 34 CB LYS A 3 -0.661 4.555 14.105 1.00 0.00 C ATOM 35 CG LYS A 3 -0.459 3.618 15.298 1.00 0.00 C ATOM 36 CD LYS A 3 -0.185 4.411 16.577 1.00 0.00 C ATOM 37 CE LYS A 3 0.780 3.656 17.494 1.00 0.00 C ATOM 38 NZ LYS A 3 0.776 4.249 18.851 1.00 0.00 N ATOM 0 H LYS A 3 1.794 4.923 13.681 1.00 0.00 H new ATOM 0 HA LYS A 3 -0.192 2.984 12.783 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -0.301 5.552 14.357 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -1.725 4.646 13.886 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -1.346 2.999 15.433 1.00 0.00 H new ATOM 0 HG3 LYS A 3 0.374 2.944 15.098 1.00 0.00 H new ATOM 0 HD2 LYS A 3 0.235 5.384 16.323 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -1.122 4.596 17.102 1.00 0.00 H new ATOM 0 HE2 LYS A 3 0.493 2.606 17.549 1.00 0.00 H new ATOM 0 HE3 LYS A 3 1.787 3.690 17.079 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 1.436 3.725 19.461 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 1.072 5.245 18.796 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -0.182 4.194 19.251 1.00 0.00 H new ATOM 52 N VAL A 4 0.329 5.808 11.254 1.00 0.00 N ATOM 53 CA VAL A 4 0.030 6.556 10.045 1.00 0.00 C ATOM 54 C VAL A 4 0.671 5.856 8.845 1.00 0.00 C ATOM 55 O VAL A 4 0.137 5.898 7.738 1.00 0.00 O ATOM 56 CB VAL A 4 0.484 8.009 10.202 1.00 0.00 C ATOM 57 CG1 VAL A 4 0.152 8.825 8.951 1.00 0.00 C ATOM 58 CG2 VAL A 4 -0.132 8.643 11.450 1.00 0.00 C ATOM 0 H VAL A 4 1.087 6.193 11.817 1.00 0.00 H new ATOM 0 HA VAL A 4 -1.045 6.583 9.869 1.00 0.00 H new ATOM 0 HB VAL A 4 1.567 8.011 10.325 1.00 0.00 H new ATOM 0 HG11 VAL A 4 0.485 9.854 9.089 1.00 0.00 H new ATOM 0 HG12 VAL A 4 0.659 8.392 8.089 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -0.925 8.812 8.783 1.00 0.00 H new ATOM 0 HG21 VAL A 4 0.206 9.675 11.539 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -1.219 8.623 11.370 1.00 0.00 H new ATOM 0 HG23 VAL A 4 0.177 8.083 12.333 1.00 0.00 H new ATOM 68 N GLN A 5 1.808 5.227 9.106 1.00 0.00 N ATOM 69 CA GLN A 5 2.528 4.518 8.062 1.00 0.00 C ATOM 70 C GLN A 5 1.869 3.165 7.787 1.00 0.00 C ATOM 71 O GLN A 5 2.196 2.499 6.806 1.00 0.00 O ATOM 72 CB GLN A 5 4.002 4.345 8.433 1.00 0.00 C ATOM 73 CG GLN A 5 4.783 3.696 7.288 1.00 0.00 C ATOM 74 CD GLN A 5 5.409 2.373 7.732 1.00 0.00 C ATOM 75 OE1 GLN A 5 6.607 2.260 7.934 1.00 0.00 O ATOM 76 NE2 GLN A 5 4.534 1.381 7.873 1.00 0.00 N ATOM 0 H GLN A 5 2.248 5.194 10.026 1.00 0.00 H new ATOM 0 HA GLN A 5 2.485 5.113 7.150 1.00 0.00 H new ATOM 0 HB2 GLN A 5 4.437 5.316 8.671 1.00 0.00 H new ATOM 0 HB3 GLN A 5 4.085 3.730 9.329 1.00 0.00 H new ATOM 0 HG2 GLN A 5 4.118 3.522 6.442 1.00 0.00 H new ATOM 0 HG3 GLN A 5 5.564 4.375 6.945 1.00 0.00 H new ATOM 0 HE21 GLN A 5 3.544 1.544 7.688 1.00 0.00 H new ATOM 0 HE22 GLN A 5 4.853 0.458 8.167 1.00 0.00 H new ATOM 85 N TYR A 6 0.951 2.800 8.670 1.00 0.00 N ATOM 86 CA TYR A 6 0.243 1.538 8.535 1.00 0.00 C ATOM 87 C TYR A 6 -0.855 1.637 7.474 1.00 0.00 C ATOM 88 O TYR A 6 -1.012 0.735 6.652 1.00 0.00 O ATOM 89 CB TYR A 6 -0.402 1.269 9.896 1.00 0.00 C ATOM 90 CG TYR A 6 -1.174 -0.050 9.968 1.00 0.00 C ATOM 91 CD1 TYR A 6 -0.518 -1.246 9.759 1.00 0.00 C ATOM 92 CD2 TYR A 6 -2.527 -0.043 10.242 1.00 0.00 C ATOM 93 CE1 TYR A 6 -1.245 -2.487 9.828 1.00 0.00 C ATOM 94 CE2 TYR A 6 -3.254 -1.285 10.310 1.00 0.00 C ATOM 95 CZ TYR A 6 -2.577 -2.445 10.100 1.00 0.00 C ATOM 96 OH TYR A 6 -3.264 -3.617 10.164 1.00 0.00 O ATOM 0 H TYR A 6 0.681 3.356 9.482 1.00 0.00 H new ATOM 0 HA TYR A 6 0.926 0.745 8.232 1.00 0.00 H new ATOM 0 HB2 TYR A 6 0.375 1.266 10.661 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -1.080 2.089 10.134 1.00 0.00 H new ATOM 0 HD1 TYR A 6 0.540 -1.251 9.544 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -3.040 0.893 10.405 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -0.744 -3.430 9.667 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -4.313 -1.294 10.523 1.00 0.00 H new ATOM 0 HH TYR A 6 -4.205 -3.434 10.367 1.00 0.00 H new ATOM 106 N LEU A 7 -1.586 2.740 7.525 1.00 0.00 N ATOM 107 CA LEU A 7 -2.665 2.968 6.579 1.00 0.00 C ATOM 108 C LEU A 7 -2.072 3.282 5.204 1.00 0.00 C ATOM 109 O LEU A 7 -2.622 2.878 4.180 1.00 0.00 O ATOM 110 CB LEU A 7 -3.615 4.048 7.100 1.00 0.00 C ATOM 111 CG LEU A 7 -4.839 3.549 7.871 1.00 0.00 C ATOM 112 CD1 LEU A 7 -5.750 2.712 6.971 1.00 0.00 C ATOM 113 CD2 LEU A 7 -4.420 2.787 9.130 1.00 0.00 C ATOM 0 H LEU A 7 -1.452 3.486 8.207 1.00 0.00 H new ATOM 0 HA LEU A 7 -3.272 2.069 6.468 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -3.051 4.719 7.748 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -3.961 4.640 6.252 1.00 0.00 H new ATOM 0 HG LEU A 7 -5.415 4.415 8.196 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -6.612 2.370 7.543 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -6.089 3.319 6.132 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -5.198 1.850 6.596 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -5.308 2.443 9.660 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -3.810 1.929 8.850 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -3.843 3.446 9.779 1.00 0.00 H new ATOM 125 N THR A 8 -0.959 4.000 5.224 1.00 0.00 N ATOM 126 CA THR A 8 -0.286 4.372 3.991 1.00 0.00 C ATOM 127 C THR A 8 0.039 3.127 3.163 1.00 0.00 C ATOM 128 O THR A 8 -0.111 3.132 1.942 1.00 0.00 O ATOM 129 CB THR A 8 0.949 5.198 4.357 1.00 0.00 C ATOM 130 OG1 THR A 8 0.418 6.454 4.767 1.00 0.00 O ATOM 131 CG2 THR A 8 1.809 5.537 3.138 1.00 0.00 C ATOM 0 H THR A 8 -0.506 4.334 6.075 1.00 0.00 H new ATOM 0 HA THR A 8 -0.929 4.985 3.359 1.00 0.00 H new ATOM 0 HB THR A 8 1.549 4.650 5.084 1.00 0.00 H new ATOM 0 HG1 THR A 8 0.292 6.454 5.739 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.672 6.124 3.453 1.00 0.00 H new ATOM 0 HG22 THR A 8 2.150 4.616 2.665 1.00 0.00 H new ATOM 0 HG23 THR A 8 1.219 6.114 2.425 1.00 0.00 H new ATOM 139 N ARG A 9 0.477 2.090 3.861 1.00 0.00 N ATOM 140 CA ARG A 9 0.824 0.840 3.206 1.00 0.00 C ATOM 141 C ARG A 9 -0.440 0.118 2.736 1.00 0.00 C ATOM 142 O ARG A 9 -0.427 -0.559 1.709 1.00 0.00 O ATOM 143 CB ARG A 9 1.607 -0.077 4.148 1.00 0.00 C ATOM 144 CG ARG A 9 3.044 -0.268 3.659 1.00 0.00 C ATOM 145 CD ARG A 9 3.531 -1.693 3.930 1.00 0.00 C ATOM 146 NE ARG A 9 4.971 -1.806 3.608 1.00 0.00 N ATOM 147 CZ ARG A 9 5.592 -2.963 3.341 1.00 0.00 C ATOM 148 NH1 ARG A 9 4.904 -4.112 3.356 1.00 0.00 N ATOM 149 NH2 ARG A 9 6.902 -2.970 3.059 1.00 0.00 N ATOM 0 H ARG A 9 0.600 2.089 4.874 1.00 0.00 H new ATOM 0 HA ARG A 9 1.450 1.079 2.347 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.614 0.348 5.152 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.110 -1.045 4.215 1.00 0.00 H new ATOM 0 HG2 ARG A 9 3.099 -0.058 2.591 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.700 0.445 4.158 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.362 -1.951 4.976 1.00 0.00 H new ATOM 0 HD3 ARG A 9 2.959 -2.402 3.331 1.00 0.00 H new ATOM 0 HE ARG A 9 5.525 -0.950 3.588 1.00 0.00 H new ATOM 0 HH11 ARG A 9 3.907 -4.107 3.571 1.00 0.00 H new ATOM 0 HH12 ARG A 9 5.377 -4.992 3.153 1.00 0.00 H new ATOM 0 HH21 ARG A 9 7.426 -2.095 3.048 1.00 0.00 H new ATOM 0 HH22 ARG A 9 7.375 -3.850 2.856 1.00 0.00 H new ATOM 163 N SER A 10 -1.502 0.286 3.511 1.00 0.00 N ATOM 164 CA SER A 10 -2.771 -0.341 3.187 1.00 0.00 C ATOM 165 C SER A 10 -3.360 0.290 1.924 1.00 0.00 C ATOM 166 O SER A 10 -4.076 -0.369 1.172 1.00 0.00 O ATOM 167 CB SER A 10 -3.758 -0.220 4.350 1.00 0.00 C ATOM 168 OG SER A 10 -4.625 -1.347 4.435 1.00 0.00 O ATOM 0 H SER A 10 -1.509 0.848 4.362 1.00 0.00 H new ATOM 0 HA SER A 10 -2.592 -1.401 3.006 1.00 0.00 H new ATOM 0 HB2 SER A 10 -3.206 -0.116 5.284 1.00 0.00 H new ATOM 0 HB3 SER A 10 -4.352 0.686 4.228 1.00 0.00 H new ATOM 0 HG SER A 10 -5.238 -1.232 5.191 1.00 0.00 H new ATOM 174 N ALA A 11 -3.037 1.560 1.730 1.00 0.00 N ATOM 175 CA ALA A 11 -3.524 2.288 0.571 1.00 0.00 C ATOM 176 C ALA A 11 -2.700 1.895 -0.657 1.00 0.00 C ATOM 177 O ALA A 11 -3.257 1.560 -1.702 1.00 0.00 O ATOM 178 CB ALA A 11 -3.471 3.791 0.852 1.00 0.00 C ATOM 0 H ALA A 11 -2.444 2.104 2.356 1.00 0.00 H new ATOM 0 HA ALA A 11 -4.563 2.031 0.366 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.836 4.337 -0.018 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -4.096 4.022 1.714 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.443 4.086 1.060 1.00 0.00 H new ATOM 184 N ILE A 12 -1.387 1.948 -0.490 1.00 0.00 N ATOM 185 CA ILE A 12 -0.480 1.602 -1.572 1.00 0.00 C ATOM 186 C ILE A 12 -0.558 0.096 -1.834 1.00 0.00 C ATOM 187 O ILE A 12 -0.291 -0.358 -2.946 1.00 0.00 O ATOM 188 CB ILE A 12 0.934 2.100 -1.266 1.00 0.00 C ATOM 189 CG1 ILE A 12 1.501 1.412 -0.023 1.00 0.00 C ATOM 190 CG2 ILE A 12 0.962 3.625 -1.141 1.00 0.00 C ATOM 191 CD1 ILE A 12 2.590 0.407 -0.402 1.00 0.00 C ATOM 0 H ILE A 12 -0.929 2.225 0.378 1.00 0.00 H new ATOM 0 HA ILE A 12 -0.777 2.103 -2.493 1.00 0.00 H new ATOM 0 HB ILE A 12 1.579 1.833 -2.103 1.00 0.00 H new ATOM 0 HG12 ILE A 12 1.911 2.160 0.656 1.00 0.00 H new ATOM 0 HG13 ILE A 12 0.700 0.901 0.512 1.00 0.00 H new ATOM 0 HG21 ILE A 12 1.978 3.954 -0.923 1.00 0.00 H new ATOM 0 HG22 ILE A 12 0.628 4.073 -2.077 1.00 0.00 H new ATOM 0 HG23 ILE A 12 0.299 3.936 -0.333 1.00 0.00 H new ATOM 0 HD11 ILE A 12 2.976 -0.068 0.500 1.00 0.00 H new ATOM 0 HD12 ILE A 12 2.170 -0.353 -1.061 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.400 0.925 -0.915 1.00 0.00 H new ATOM 203 N ARG A 13 -0.925 -0.635 -0.792 1.00 0.00 N ATOM 204 CA ARG A 13 -1.042 -2.080 -0.896 1.00 0.00 C ATOM 205 C ARG A 13 -1.987 -2.455 -2.039 1.00 0.00 C ATOM 206 O ARG A 13 -1.645 -3.275 -2.889 1.00 0.00 O ATOM 207 CB ARG A 13 -1.564 -2.686 0.408 1.00 0.00 C ATOM 208 CG ARG A 13 -0.434 -3.355 1.192 1.00 0.00 C ATOM 209 CD ARG A 13 -0.968 -4.024 2.460 1.00 0.00 C ATOM 210 NE ARG A 13 -1.719 -5.250 2.108 1.00 0.00 N ATOM 211 CZ ARG A 13 -1.154 -6.450 1.922 1.00 0.00 C ATOM 212 NH1 ARG A 13 0.171 -6.595 2.055 1.00 0.00 N ATOM 213 NH2 ARG A 13 -1.915 -7.507 1.605 1.00 0.00 N ATOM 0 H ARG A 13 -1.145 -0.254 0.128 1.00 0.00 H new ATOM 0 HA ARG A 13 -0.048 -2.479 -1.096 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -2.023 -1.907 1.017 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -2.341 -3.418 0.188 1.00 0.00 H new ATOM 0 HG2 ARG A 13 0.059 -4.098 0.565 1.00 0.00 H new ATOM 0 HG3 ARG A 13 0.318 -2.612 1.458 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -0.141 -4.273 3.126 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -1.616 -3.333 3.000 1.00 0.00 H new ATOM 0 HE ARG A 13 -2.731 -5.176 2.000 1.00 0.00 H new ATOM 0 HH11 ARG A 13 0.750 -5.791 2.298 1.00 0.00 H new ATOM 0 HH12 ARG A 13 0.601 -7.509 1.913 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -2.924 -7.397 1.505 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -1.485 -8.421 1.463 1.00 0.00 H new ATOM 227 N ARG A 14 -3.159 -1.837 -2.023 1.00 0.00 N ATOM 228 CA ARG A 14 -4.157 -2.095 -3.047 1.00 0.00 C ATOM 229 C ARG A 14 -3.827 -1.311 -4.319 1.00 0.00 C ATOM 230 O ARG A 14 -4.140 -1.753 -5.424 1.00 0.00 O ATOM 231 CB ARG A 14 -5.555 -1.707 -2.565 1.00 0.00 C ATOM 232 CG ARG A 14 -6.477 -2.927 -2.513 1.00 0.00 C ATOM 233 CD ARG A 14 -7.223 -3.107 -3.837 1.00 0.00 C ATOM 234 NE ARG A 14 -8.547 -2.450 -3.765 1.00 0.00 N ATOM 235 CZ ARG A 14 -9.626 -2.996 -3.188 1.00 0.00 C ATOM 236 NH1 ARG A 14 -9.545 -4.211 -2.629 1.00 0.00 N ATOM 237 NH2 ARG A 14 -10.787 -2.326 -3.169 1.00 0.00 N ATOM 0 H ARG A 14 -3.440 -1.157 -1.316 1.00 0.00 H new ATOM 0 HA ARG A 14 -4.144 -3.164 -3.261 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -5.489 -1.254 -1.576 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -5.978 -0.956 -3.232 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -5.892 -3.821 -2.297 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -7.194 -2.811 -1.700 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -6.640 -2.680 -4.653 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -7.346 -4.168 -4.053 1.00 0.00 H new ATOM 0 HE ARG A 14 -8.644 -1.524 -4.181 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -8.662 -4.721 -2.643 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -10.367 -4.626 -2.190 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -10.849 -1.401 -3.594 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -11.608 -2.742 -2.730 1.00 0.00 H new ATOM 251 N ALA A 15 -3.200 -0.161 -4.121 1.00 0.00 N ATOM 252 CA ALA A 15 -2.824 0.688 -5.239 1.00 0.00 C ATOM 253 C ALA A 15 -1.702 0.015 -6.031 1.00 0.00 C ATOM 254 O ALA A 15 -1.569 0.235 -7.234 1.00 0.00 O ATOM 255 CB ALA A 15 -2.423 2.069 -4.717 1.00 0.00 C ATOM 0 H ALA A 15 -2.943 0.203 -3.203 1.00 0.00 H new ATOM 0 HA ALA A 15 -3.667 0.827 -5.916 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -2.141 2.707 -5.555 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -3.264 2.516 -4.188 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -1.578 1.969 -4.036 1.00 0.00 H new ATOM 261 N SER A 16 -0.924 -0.791 -5.325 1.00 0.00 N ATOM 262 CA SER A 16 0.183 -1.498 -5.947 1.00 0.00 C ATOM 263 C SER A 16 -0.221 -2.943 -6.246 1.00 0.00 C ATOM 264 O SER A 16 0.614 -3.757 -6.637 1.00 0.00 O ATOM 265 CB SER A 16 1.426 -1.468 -5.057 1.00 0.00 C ATOM 266 OG SER A 16 2.628 -1.406 -5.820 1.00 0.00 O ATOM 0 H SER A 16 -1.038 -0.971 -4.327 1.00 0.00 H new ATOM 0 HA SER A 16 0.427 -0.995 -6.882 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.374 -0.606 -4.391 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.442 -2.357 -4.427 1.00 0.00 H new ATOM 0 HG SER A 16 3.399 -1.387 -5.215 1.00 0.00 H new ATOM 272 N THR A 17 -1.503 -3.218 -6.051 1.00 0.00 N ATOM 273 CA THR A 17 -2.028 -4.551 -6.296 1.00 0.00 C ATOM 274 C THR A 17 -3.142 -4.502 -7.343 1.00 0.00 C ATOM 275 O THR A 17 -4.304 -4.279 -7.008 1.00 0.00 O ATOM 276 CB THR A 17 -2.479 -5.134 -4.955 1.00 0.00 C ATOM 277 OG1 THR A 17 -1.288 -5.679 -4.395 1.00 0.00 O ATOM 278 CG2 THR A 17 -3.400 -6.344 -5.123 1.00 0.00 C ATOM 0 H THR A 17 -2.193 -2.541 -5.726 1.00 0.00 H new ATOM 0 HA THR A 17 -1.264 -5.207 -6.712 1.00 0.00 H new ATOM 0 HB THR A 17 -2.993 -4.364 -4.379 1.00 0.00 H new ATOM 0 HG1 THR A 17 -0.958 -5.087 -3.687 1.00 0.00 H new ATOM 0 HG21 THR A 17 -3.691 -6.719 -4.142 1.00 0.00 H new ATOM 0 HG22 THR A 17 -4.291 -6.049 -5.677 1.00 0.00 H new ATOM 0 HG23 THR A 17 -2.875 -7.127 -5.670 1.00 0.00 H new ATOM 286 N ILE A 18 -2.747 -4.713 -8.590 1.00 0.00 N ATOM 287 CA ILE A 18 -3.698 -4.696 -9.689 1.00 0.00 C ATOM 288 C ILE A 18 -3.346 -5.807 -10.680 1.00 0.00 C ATOM 289 O ILE A 18 -4.090 -6.776 -10.822 1.00 0.00 O ATOM 290 CB ILE A 18 -3.760 -3.304 -10.322 1.00 0.00 C ATOM 291 CG1 ILE A 18 -4.359 -2.286 -9.350 1.00 0.00 C ATOM 292 CG2 ILE A 18 -4.515 -3.340 -11.652 1.00 0.00 C ATOM 293 CD1 ILE A 18 -3.267 -1.622 -8.508 1.00 0.00 C ATOM 0 H ILE A 18 -1.782 -4.897 -8.864 1.00 0.00 H new ATOM 0 HA ILE A 18 -4.705 -4.901 -9.325 1.00 0.00 H new ATOM 0 HB ILE A 18 -2.742 -2.981 -10.539 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -4.907 -1.525 -9.906 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -5.077 -2.781 -8.696 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -4.545 -2.338 -12.081 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -4.007 -4.015 -12.341 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -5.532 -3.693 -11.483 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -3.720 -0.903 -7.826 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -2.737 -2.382 -7.934 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -2.565 -1.107 -9.164 1.00 0.00 H new ATOM 305 N GLU A 19 -2.210 -5.630 -11.339 1.00 0.00 N ATOM 306 CA GLU A 19 -1.750 -6.606 -12.313 1.00 0.00 C ATOM 307 C GLU A 19 -0.513 -6.082 -13.046 1.00 0.00 C ATOM 308 O GLU A 19 0.555 -6.688 -12.978 1.00 0.00 O ATOM 309 CB GLU A 19 -2.863 -6.961 -13.301 1.00 0.00 C ATOM 310 CG GLU A 19 -3.339 -8.400 -13.097 1.00 0.00 C ATOM 311 CD GLU A 19 -4.860 -8.500 -13.236 1.00 0.00 C ATOM 312 OE1 GLU A 19 -5.364 -8.050 -14.288 1.00 0.00 O ATOM 313 OE2 GLU A 19 -5.483 -9.024 -12.288 1.00 0.00 O ATOM 0 H GLU A 19 -1.595 -4.826 -11.218 1.00 0.00 H new ATOM 0 HA GLU A 19 -1.475 -7.518 -11.783 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -3.701 -6.275 -13.172 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -2.502 -6.835 -14.322 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -2.860 -9.052 -13.827 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -3.037 -8.750 -12.110 1.00 0.00 H new ATOM 320 N MET A 20 -0.699 -4.962 -13.728 1.00 0.00 N ATOM 321 CA MET A 20 0.389 -4.350 -14.473 1.00 0.00 C ATOM 322 C MET A 20 1.308 -3.554 -13.545 1.00 0.00 C ATOM 323 O MET A 20 2.522 -3.748 -13.552 1.00 0.00 O ATOM 324 CB MET A 20 -0.185 -3.421 -15.544 1.00 0.00 C ATOM 325 CG MET A 20 0.123 -3.946 -16.948 1.00 0.00 C ATOM 326 SD MET A 20 1.684 -3.290 -17.515 1.00 0.00 S ATOM 327 CE MET A 20 2.689 -4.763 -17.428 1.00 0.00 C ATOM 0 H MET A 20 -1.586 -4.462 -13.781 1.00 0.00 H new ATOM 0 HA MET A 20 0.974 -5.141 -14.942 1.00 0.00 H new ATOM 0 HB2 MET A 20 -1.264 -3.332 -15.414 1.00 0.00 H new ATOM 0 HB3 MET A 20 0.233 -2.422 -15.426 1.00 0.00 H new ATOM 0 HG2 MET A 20 0.159 -5.035 -16.938 1.00 0.00 H new ATOM 0 HG3 MET A 20 -0.673 -3.659 -17.635 1.00 0.00 H new ATOM 0 HE1 MET A 20 3.661 -4.568 -17.882 1.00 0.00 H new ATOM 0 HE2 MET A 20 2.826 -5.049 -16.385 1.00 0.00 H new ATOM 0 HE3 MET A 20 2.194 -5.573 -17.964 1.00 0.00 H new ATOM 337 N PRO A 21 0.677 -2.650 -12.747 1.00 0.00 N ATOM 338 CA PRO A 21 1.425 -1.824 -11.816 1.00 0.00 C ATOM 339 C PRO A 21 1.873 -2.636 -10.599 1.00 0.00 C ATOM 340 O PRO A 21 1.088 -2.872 -9.682 1.00 0.00 O ATOM 341 CB PRO A 21 0.483 -0.686 -11.456 1.00 0.00 C ATOM 342 CG PRO A 21 -0.910 -1.164 -11.831 1.00 0.00 C ATOM 343 CD PRO A 21 -0.760 -2.393 -12.712 1.00 0.00 C ATOM 0 HA PRO A 21 2.350 -1.438 -12.245 1.00 0.00 H new ATOM 0 HB2 PRO A 21 0.542 -0.451 -10.393 1.00 0.00 H new ATOM 0 HB3 PRO A 21 0.743 0.223 -11.998 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -1.485 -1.404 -10.936 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -1.453 -0.380 -12.359 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -1.305 -3.243 -12.302 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -1.155 -2.214 -13.712 1.00 0.00 H new ATOM 351 N GLN A 22 3.134 -3.043 -10.631 1.00 0.00 N ATOM 352 CA GLN A 22 3.696 -3.824 -9.543 1.00 0.00 C ATOM 353 C GLN A 22 5.155 -3.430 -9.305 1.00 0.00 C ATOM 354 O GLN A 22 6.064 -4.026 -9.881 1.00 0.00 O ATOM 355 CB GLN A 22 3.571 -5.323 -9.822 1.00 0.00 C ATOM 356 CG GLN A 22 2.111 -5.776 -9.747 1.00 0.00 C ATOM 357 CD GLN A 22 1.903 -7.085 -10.510 1.00 0.00 C ATOM 358 OE1 GLN A 22 2.710 -7.491 -11.330 1.00 0.00 O ATOM 359 NE2 GLN A 22 0.778 -7.722 -10.195 1.00 0.00 N ATOM 0 H GLN A 22 3.782 -2.846 -11.394 1.00 0.00 H new ATOM 0 HA GLN A 22 3.130 -3.608 -8.637 1.00 0.00 H new ATOM 0 HB2 GLN A 22 3.975 -5.547 -10.809 1.00 0.00 H new ATOM 0 HB3 GLN A 22 4.166 -5.882 -9.100 1.00 0.00 H new ATOM 0 HG2 GLN A 22 1.821 -5.908 -8.705 1.00 0.00 H new ATOM 0 HG3 GLN A 22 1.465 -5.002 -10.162 1.00 0.00 H new ATOM 0 HE21 GLN A 22 0.146 -7.327 -9.499 1.00 0.00 H new ATOM 0 HE22 GLN A 22 0.548 -8.606 -10.649 1.00 0.00 H new ATOM 368 N GLN A 23 5.333 -2.430 -8.455 1.00 0.00 N ATOM 369 CA GLN A 23 6.666 -1.949 -8.134 1.00 0.00 C ATOM 370 C GLN A 23 7.319 -1.329 -9.371 1.00 0.00 C ATOM 371 O GLN A 23 8.227 -1.916 -9.958 1.00 0.00 O ATOM 372 CB GLN A 23 7.532 -3.074 -7.563 1.00 0.00 C ATOM 373 CG GLN A 23 6.979 -3.565 -6.223 1.00 0.00 C ATOM 374 CD GLN A 23 8.031 -4.372 -5.459 1.00 0.00 C ATOM 375 OE1 GLN A 23 9.184 -4.463 -5.847 1.00 0.00 O ATOM 376 NE2 GLN A 23 7.570 -4.951 -4.354 1.00 0.00 N ATOM 0 H GLN A 23 4.576 -1.939 -7.979 1.00 0.00 H new ATOM 0 HA GLN A 23 6.578 -1.178 -7.369 1.00 0.00 H new ATOM 0 HB2 GLN A 23 7.571 -3.903 -8.270 1.00 0.00 H new ATOM 0 HB3 GLN A 23 8.554 -2.720 -7.431 1.00 0.00 H new ATOM 0 HG2 GLN A 23 6.662 -2.713 -5.622 1.00 0.00 H new ATOM 0 HG3 GLN A 23 6.096 -4.181 -6.393 1.00 0.00 H new ATOM 0 HE21 GLN A 23 6.593 -4.834 -4.087 1.00 0.00 H new ATOM 0 HE22 GLN A 23 8.194 -5.512 -3.774 1.00 0.00 H new ATOM 385 N ALA A 24 6.832 -0.151 -9.730 1.00 0.00 N ATOM 386 CA ALA A 24 7.357 0.555 -10.886 1.00 0.00 C ATOM 387 C ALA A 24 7.402 -0.397 -12.083 1.00 0.00 C ATOM 388 O ALA A 24 8.477 -0.829 -12.497 1.00 0.00 O ATOM 389 CB ALA A 24 8.732 1.135 -10.550 1.00 0.00 C ATOM 0 H ALA A 24 6.079 0.333 -9.241 1.00 0.00 H new ATOM 0 HA ALA A 24 6.708 1.389 -11.153 1.00 0.00 H new ATOM 0 HB1 ALA A 24 9.125 1.665 -11.418 1.00 0.00 H new ATOM 0 HB2 ALA A 24 8.640 1.827 -9.713 1.00 0.00 H new ATOM 0 HB3 ALA A 24 9.412 0.327 -10.279 1.00 0.00 H new ATOM 395 N CYS A 25 6.222 -0.697 -12.605 1.00 0.00 N ATOM 396 CA CYS A 25 6.114 -1.591 -13.746 1.00 0.00 C ATOM 397 C CYS A 25 4.843 -1.231 -14.519 1.00 0.00 C ATOM 398 O CYS A 25 3.773 -1.090 -13.929 1.00 0.00 O ATOM 399 CB CYS A 25 6.124 -3.059 -13.317 1.00 0.00 C ATOM 400 SG CYS A 25 6.916 -4.084 -14.610 1.00 0.00 S ATOM 0 H CYS A 25 5.332 -0.337 -12.259 1.00 0.00 H new ATOM 0 HA CYS A 25 6.981 -1.464 -14.394 1.00 0.00 H new ATOM 0 HB2 CYS A 25 6.662 -3.167 -12.375 1.00 0.00 H new ATOM 0 HB3 CYS A 25 5.104 -3.402 -13.143 1.00 0.00 H new ATOM 0 HG CYS A 25 6.921 -5.329 -14.234 1.00 0.00 H new TER 406 CYS A 25