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+ 178:sc= -0.154 (180deg=-0.174) USER MOD Single : A 3 LYS NZ :NH3+ 156:sc= -0.108 (180deg=-0.577) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 97:sc= 0.228 USER MOD Single : A 10 SER OG : rot -27:sc= 0.61 USER MOD Single : A 16 SER OG : rot -48:sc= 0.143 USER MOD Single : A 17 THR OG1 : rot -54:sc= 0.301 USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=-0.0013) USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 3.159 6.932 14.322 1.00 0.00 N ATOM 2 CA MET A 1 3.907 6.932 13.077 1.00 0.00 C ATOM 3 C MET A 1 3.744 5.602 12.339 1.00 0.00 C ATOM 4 O MET A 1 3.464 5.582 11.141 1.00 0.00 O ATOM 5 CB MET A 1 5.389 7.174 13.371 1.00 0.00 C ATOM 6 CG MET A 1 5.950 8.287 12.484 1.00 0.00 C ATOM 7 SD MET A 1 7.489 7.762 11.746 1.00 0.00 S ATOM 8 CE MET A 1 7.533 8.839 10.323 1.00 0.00 C ATOM 0 H1 MET A 1 3.313 7.832 14.820 1.00 0.00 H new ATOM 0 H2 MET A 1 2.146 6.818 14.118 1.00 0.00 H new ATOM 0 H3 MET A 1 3.482 6.146 14.921 1.00 0.00 H new ATOM 0 HA MET A 1 3.518 7.728 12.442 1.00 0.00 H new ATOM 0 HB2 MET A 1 5.516 7.441 14.420 1.00 0.00 H new ATOM 0 HB3 MET A 1 5.951 6.255 13.206 1.00 0.00 H new ATOM 0 HG2 MET A 1 5.231 8.540 11.705 1.00 0.00 H new ATOM 0 HG3 MET A 1 6.109 9.189 13.075 1.00 0.00 H new ATOM 0 HE1 MET A 1 8.437 8.643 9.746 1.00 0.00 H new ATOM 0 HE2 MET A 1 6.658 8.655 9.700 1.00 0.00 H new ATOM 0 HE3 MET A 1 7.532 9.878 10.653 1.00 0.00 H new ATOM 18 N ASP A 2 3.925 4.522 13.084 1.00 0.00 N ATOM 19 CA ASP A 2 3.801 3.190 12.516 1.00 0.00 C ATOM 20 C ASP A 2 2.333 2.920 12.177 1.00 0.00 C ATOM 21 O ASP A 2 2.035 2.134 11.279 1.00 0.00 O ATOM 22 CB ASP A 2 4.261 2.122 13.510 1.00 0.00 C ATOM 23 CG ASP A 2 5.201 1.062 12.931 1.00 0.00 C ATOM 24 OD1 ASP A 2 5.459 1.139 11.710 1.00 0.00 O ATOM 25 OD2 ASP A 2 5.639 0.199 13.722 1.00 0.00 O ATOM 0 H ASP A 2 4.157 4.542 14.077 1.00 0.00 H new ATOM 0 HA ASP A 2 4.425 3.144 11.624 1.00 0.00 H new ATOM 0 HB2 ASP A 2 4.762 2.614 14.343 1.00 0.00 H new ATOM 0 HB3 ASP A 2 3.382 1.623 13.917 1.00 0.00 H new ATOM 30 N LYS A 3 1.457 3.586 12.914 1.00 0.00 N ATOM 31 CA LYS A 3 0.028 3.427 12.703 1.00 0.00 C ATOM 32 C LYS A 3 -0.403 4.274 11.504 1.00 0.00 C ATOM 33 O LYS A 3 -1.304 3.890 10.760 1.00 0.00 O ATOM 34 CB LYS A 3 -0.742 3.742 13.987 1.00 0.00 C ATOM 35 CG LYS A 3 -0.499 5.186 14.432 1.00 0.00 C ATOM 36 CD LYS A 3 0.431 5.236 15.646 1.00 0.00 C ATOM 37 CE LYS A 3 0.196 6.508 16.464 1.00 0.00 C ATOM 38 NZ LYS A 3 -1.140 6.476 17.100 1.00 0.00 N ATOM 0 H LYS A 3 1.709 4.237 13.658 1.00 0.00 H new ATOM 0 HA LYS A 3 -0.209 2.390 12.463 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -1.808 3.582 13.825 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -0.434 3.057 14.777 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -0.062 5.755 13.611 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -1.450 5.660 14.678 1.00 0.00 H new ATOM 0 HD2 LYS A 3 0.264 4.360 16.273 1.00 0.00 H new ATOM 0 HD3 LYS A 3 1.469 5.198 15.315 1.00 0.00 H new ATOM 0 HE2 LYS A 3 0.967 6.603 17.229 1.00 0.00 H new ATOM 0 HE3 LYS A 3 0.277 7.383 15.819 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -1.141 7.093 17.937 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -1.855 6.810 16.423 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -1.364 5.502 17.388 1.00 0.00 H new ATOM 52 N VAL A 4 0.260 5.411 11.354 1.00 0.00 N ATOM 53 CA VAL A 4 -0.043 6.315 10.258 1.00 0.00 C ATOM 54 C VAL A 4 0.617 5.798 8.978 1.00 0.00 C ATOM 55 O VAL A 4 0.096 5.998 7.882 1.00 0.00 O ATOM 56 CB VAL A 4 0.387 7.738 10.619 1.00 0.00 C ATOM 57 CG1 VAL A 4 0.064 8.714 9.485 1.00 0.00 C ATOM 58 CG2 VAL A 4 -0.258 8.189 11.931 1.00 0.00 C ATOM 0 H VAL A 4 1.006 5.727 11.974 1.00 0.00 H new ATOM 0 HA VAL A 4 -1.118 6.350 10.078 1.00 0.00 H new ATOM 0 HB VAL A 4 1.468 7.735 10.760 1.00 0.00 H new ATOM 0 HG11 VAL A 4 0.380 9.718 9.768 1.00 0.00 H new ATOM 0 HG12 VAL A 4 0.591 8.409 8.581 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -1.010 8.711 9.297 1.00 0.00 H new ATOM 0 HG21 VAL A 4 0.064 9.204 12.165 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -1.343 8.167 11.829 1.00 0.00 H new ATOM 0 HG23 VAL A 4 0.045 7.518 12.735 1.00 0.00 H new ATOM 68 N GLN A 5 1.755 5.144 9.160 1.00 0.00 N ATOM 69 CA GLN A 5 2.492 4.596 8.033 1.00 0.00 C ATOM 70 C GLN A 5 1.865 3.277 7.580 1.00 0.00 C ATOM 71 O GLN A 5 2.161 2.786 6.491 1.00 0.00 O ATOM 72 CB GLN A 5 3.969 4.410 8.383 1.00 0.00 C ATOM 73 CG GLN A 5 4.786 5.643 7.989 1.00 0.00 C ATOM 74 CD GLN A 5 6.253 5.276 7.753 1.00 0.00 C ATOM 75 OE1 GLN A 5 6.749 5.282 6.639 1.00 0.00 O ATOM 76 NE2 GLN A 5 6.916 4.958 8.862 1.00 0.00 N ATOM 0 H GLN A 5 2.185 4.981 10.071 1.00 0.00 H new ATOM 0 HA GLN A 5 2.435 5.305 7.207 1.00 0.00 H new ATOM 0 HB2 GLN A 5 4.073 4.227 9.453 1.00 0.00 H new ATOM 0 HB3 GLN A 5 4.360 3.531 7.870 1.00 0.00 H new ATOM 0 HG2 GLN A 5 4.368 6.087 7.085 1.00 0.00 H new ATOM 0 HG3 GLN A 5 4.717 6.395 8.775 1.00 0.00 H new ATOM 0 HE21 GLN A 5 6.439 4.974 9.763 1.00 0.00 H new ATOM 0 HE22 GLN A 5 7.901 4.699 8.811 1.00 0.00 H new ATOM 85 N TYR A 6 1.010 2.738 8.437 1.00 0.00 N ATOM 86 CA TYR A 6 0.339 1.485 8.138 1.00 0.00 C ATOM 87 C TYR A 6 -0.814 1.701 7.157 1.00 0.00 C ATOM 88 O TYR A 6 -0.988 0.926 6.217 1.00 0.00 O ATOM 89 CB TYR A 6 -0.226 0.982 9.468 1.00 0.00 C ATOM 90 CG TYR A 6 -0.970 -0.351 9.363 1.00 0.00 C ATOM 91 CD1 TYR A 6 -2.261 -0.384 8.876 1.00 0.00 C ATOM 92 CD2 TYR A 6 -0.351 -1.520 9.756 1.00 0.00 C ATOM 93 CE1 TYR A 6 -2.961 -1.639 8.777 1.00 0.00 C ATOM 94 CE2 TYR A 6 -1.051 -2.774 9.658 1.00 0.00 C ATOM 95 CZ TYR A 6 -2.322 -2.772 9.173 1.00 0.00 C ATOM 96 OH TYR A 6 -2.983 -3.956 9.080 1.00 0.00 O ATOM 0 H TYR A 6 0.767 3.147 9.339 1.00 0.00 H new ATOM 0 HA TYR A 6 1.032 0.777 7.683 1.00 0.00 H new ATOM 0 HB2 TYR A 6 0.591 0.875 10.181 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -0.904 1.734 9.871 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -2.746 0.531 8.569 1.00 0.00 H new ATOM 0 HD2 TYR A 6 0.659 -1.494 10.137 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -3.971 -1.679 8.397 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -0.578 -3.696 9.963 1.00 0.00 H new ATOM 0 HH TYR A 6 -2.404 -4.680 9.397 1.00 0.00 H new ATOM 106 N LEU A 7 -1.573 2.758 7.408 1.00 0.00 N ATOM 107 CA LEU A 7 -2.705 3.085 6.558 1.00 0.00 C ATOM 108 C LEU A 7 -2.194 3.663 5.236 1.00 0.00 C ATOM 109 O LEU A 7 -2.741 3.369 4.174 1.00 0.00 O ATOM 110 CB LEU A 7 -3.680 4.005 7.295 1.00 0.00 C ATOM 111 CG LEU A 7 -5.041 3.400 7.643 1.00 0.00 C ATOM 112 CD1 LEU A 7 -5.823 4.315 8.587 1.00 0.00 C ATOM 113 CD2 LEU A 7 -5.834 3.070 6.376 1.00 0.00 C ATOM 0 H LEU A 7 -1.426 3.399 8.188 1.00 0.00 H new ATOM 0 HA LEU A 7 -3.272 2.186 6.316 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -3.206 4.338 8.218 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -3.845 4.892 6.683 1.00 0.00 H new ATOM 0 HG LEU A 7 -4.873 2.462 8.171 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -6.787 3.861 8.818 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -5.258 4.456 9.508 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -5.983 5.281 8.108 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -6.798 2.641 6.651 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -5.994 3.981 5.799 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -5.276 2.353 5.774 1.00 0.00 H new ATOM 125 N THR A 8 -1.152 4.473 5.345 1.00 0.00 N ATOM 126 CA THR A 8 -0.561 5.094 4.171 1.00 0.00 C ATOM 127 C THR A 8 -0.058 4.026 3.199 1.00 0.00 C ATOM 128 O THR A 8 -0.134 4.202 1.984 1.00 0.00 O ATOM 129 CB THR A 8 0.535 6.051 4.644 1.00 0.00 C ATOM 130 OG1 THR A 8 -0.179 7.185 5.129 1.00 0.00 O ATOM 131 CG2 THR A 8 1.369 6.603 3.487 1.00 0.00 C ATOM 0 H THR A 8 -0.701 4.714 6.228 1.00 0.00 H new ATOM 0 HA THR A 8 -1.299 5.672 3.615 1.00 0.00 H new ATOM 0 HB THR A 8 1.188 5.535 5.348 1.00 0.00 H new ATOM 0 HG1 THR A 8 -0.282 7.115 6.101 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.132 7.276 3.877 1.00 0.00 H new ATOM 0 HG22 THR A 8 1.848 5.779 2.958 1.00 0.00 H new ATOM 0 HG23 THR A 8 0.722 7.148 2.799 1.00 0.00 H new ATOM 139 N ARG A 9 0.446 2.942 3.770 1.00 0.00 N ATOM 140 CA ARG A 9 0.962 1.845 2.969 1.00 0.00 C ATOM 141 C ARG A 9 -0.191 1.029 2.382 1.00 0.00 C ATOM 142 O ARG A 9 -0.136 0.613 1.225 1.00 0.00 O ATOM 143 CB ARG A 9 1.856 0.926 3.804 1.00 0.00 C ATOM 144 CG ARG A 9 3.267 0.853 3.218 1.00 0.00 C ATOM 145 CD ARG A 9 3.923 -0.493 3.533 1.00 0.00 C ATOM 146 NE ARG A 9 5.382 -0.413 3.295 1.00 0.00 N ATOM 147 CZ ARG A 9 5.960 -0.607 2.102 1.00 0.00 C ATOM 148 NH1 ARG A 9 5.206 -0.893 1.031 1.00 0.00 N ATOM 149 NH2 ARG A 9 7.291 -0.515 1.979 1.00 0.00 N ATOM 0 H ARG A 9 0.508 2.800 4.778 1.00 0.00 H new ATOM 0 HA ARG A 9 1.556 2.274 2.162 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.903 1.292 4.830 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.422 -0.073 3.842 1.00 0.00 H new ATOM 0 HG2 ARG A 9 3.224 0.997 2.138 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.875 1.662 3.623 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.730 -0.767 4.570 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.487 -1.274 2.910 1.00 0.00 H new ATOM 0 HE ARG A 9 5.985 -0.197 4.089 1.00 0.00 H new ATOM 0 HH11 ARG A 9 4.193 -0.963 1.125 1.00 0.00 H new ATOM 0 HH12 ARG A 9 5.646 -1.041 0.123 1.00 0.00 H new ATOM 0 HH21 ARG A 9 7.865 -0.297 2.794 1.00 0.00 H new ATOM 0 HH22 ARG A 9 7.731 -0.663 1.071 1.00 0.00 H new ATOM 163 N SER A 10 -1.208 0.823 3.205 1.00 0.00 N ATOM 164 CA SER A 10 -2.372 0.063 2.782 1.00 0.00 C ATOM 165 C SER A 10 -3.044 0.755 1.595 1.00 0.00 C ATOM 166 O SER A 10 -3.783 0.123 0.841 1.00 0.00 O ATOM 167 CB SER A 10 -3.367 -0.106 3.932 1.00 0.00 C ATOM 168 OG SER A 10 -4.038 1.113 4.240 1.00 0.00 O ATOM 0 H SER A 10 -1.250 1.169 4.163 1.00 0.00 H new ATOM 0 HA SER A 10 -2.041 -0.929 2.476 1.00 0.00 H new ATOM 0 HB2 SER A 10 -4.101 -0.867 3.668 1.00 0.00 H new ATOM 0 HB3 SER A 10 -2.841 -0.464 4.817 1.00 0.00 H new ATOM 0 HG SER A 10 -3.471 1.871 3.987 1.00 0.00 H new ATOM 174 N ALA A 11 -2.765 2.043 1.465 1.00 0.00 N ATOM 175 CA ALA A 11 -3.334 2.827 0.383 1.00 0.00 C ATOM 176 C ALA A 11 -2.709 2.387 -0.943 1.00 0.00 C ATOM 177 O ALA A 11 -3.416 1.962 -1.856 1.00 0.00 O ATOM 178 CB ALA A 11 -3.118 4.316 0.662 1.00 0.00 C ATOM 0 H ALA A 11 -2.152 2.564 2.092 1.00 0.00 H new ATOM 0 HA ALA A 11 -4.409 2.661 0.313 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.545 4.904 -0.150 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -3.605 4.585 1.600 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.050 4.521 0.736 1.00 0.00 H new ATOM 184 N ILE A 12 -1.391 2.503 -1.007 1.00 0.00 N ATOM 185 CA ILE A 12 -0.663 2.122 -2.205 1.00 0.00 C ATOM 186 C ILE A 12 -0.652 0.597 -2.327 1.00 0.00 C ATOM 187 O ILE A 12 -0.796 0.057 -3.423 1.00 0.00 O ATOM 188 CB ILE A 12 0.732 2.750 -2.207 1.00 0.00 C ATOM 189 CG1 ILE A 12 1.593 2.174 -1.081 1.00 0.00 C ATOM 190 CG2 ILE A 12 0.647 4.276 -2.141 1.00 0.00 C ATOM 191 CD1 ILE A 12 2.445 1.007 -1.584 1.00 0.00 C ATOM 0 H ILE A 12 -0.808 2.856 -0.248 1.00 0.00 H new ATOM 0 HA ILE A 12 -1.162 2.509 -3.093 1.00 0.00 H new ATOM 0 HB ILE A 12 1.220 2.496 -3.148 1.00 0.00 H new ATOM 0 HG12 ILE A 12 2.239 2.953 -0.678 1.00 0.00 H new ATOM 0 HG13 ILE A 12 0.953 1.837 -0.265 1.00 0.00 H new ATOM 0 HG21 ILE A 12 1.652 4.697 -2.144 1.00 0.00 H new ATOM 0 HG22 ILE A 12 0.096 4.647 -3.005 1.00 0.00 H new ATOM 0 HG23 ILE A 12 0.132 4.573 -1.227 1.00 0.00 H new ATOM 0 HD11 ILE A 12 3.047 0.616 -0.764 1.00 0.00 H new ATOM 0 HD12 ILE A 12 1.795 0.219 -1.964 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.101 1.353 -2.383 1.00 0.00 H new ATOM 203 N ARG A 13 -0.479 -0.054 -1.186 1.00 0.00 N ATOM 204 CA ARG A 13 -0.447 -1.506 -1.151 1.00 0.00 C ATOM 205 C ARG A 13 -1.688 -2.081 -1.838 1.00 0.00 C ATOM 206 O ARG A 13 -1.590 -3.037 -2.606 1.00 0.00 O ATOM 207 CB ARG A 13 -0.385 -2.021 0.288 1.00 0.00 C ATOM 208 CG ARG A 13 -0.122 -3.528 0.321 1.00 0.00 C ATOM 209 CD ARG A 13 -0.943 -4.205 1.420 1.00 0.00 C ATOM 210 NE ARG A 13 -2.365 -4.278 1.017 1.00 0.00 N ATOM 211 CZ ARG A 13 -2.884 -5.262 0.270 1.00 0.00 C ATOM 212 NH1 ARG A 13 -2.102 -6.261 -0.160 1.00 0.00 N ATOM 213 NH2 ARG A 13 -4.186 -5.247 -0.048 1.00 0.00 N ATOM 0 H ARG A 13 -0.360 0.397 -0.279 1.00 0.00 H new ATOM 0 HA ARG A 13 0.449 -1.831 -1.680 1.00 0.00 H new ATOM 0 HB2 ARG A 13 0.403 -1.499 0.831 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -1.323 -1.801 0.797 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -0.372 -3.965 -0.646 1.00 0.00 H new ATOM 0 HG3 ARG A 13 0.939 -3.712 0.490 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -0.558 -5.207 1.608 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -0.849 -3.647 2.352 1.00 0.00 H new ATOM 0 HE ARG A 13 -2.989 -3.533 1.327 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -1.111 -6.273 0.081 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -2.498 -7.010 -0.729 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -4.782 -4.486 0.279 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -4.581 -5.996 -0.617 1.00 0.00 H new ATOM 227 N ARG A 14 -2.827 -1.475 -1.536 1.00 0.00 N ATOM 228 CA ARG A 14 -4.085 -1.915 -2.115 1.00 0.00 C ATOM 229 C ARG A 14 -4.147 -1.541 -3.597 1.00 0.00 C ATOM 230 O ARG A 14 -4.810 -2.215 -4.384 1.00 0.00 O ATOM 231 CB ARG A 14 -5.275 -1.287 -1.387 1.00 0.00 C ATOM 232 CG ARG A 14 -5.614 -2.067 -0.115 1.00 0.00 C ATOM 233 CD ARG A 14 -6.520 -1.248 0.806 1.00 0.00 C ATOM 234 NE ARG A 14 -6.967 -2.079 1.946 1.00 0.00 N ATOM 235 CZ ARG A 14 -8.012 -2.916 1.901 1.00 0.00 C ATOM 236 NH1 ARG A 14 -8.724 -3.039 0.773 1.00 0.00 N ATOM 237 NH2 ARG A 14 -8.345 -3.631 2.985 1.00 0.00 N ATOM 0 H ARG A 14 -2.905 -0.683 -0.898 1.00 0.00 H new ATOM 0 HA ARG A 14 -4.139 -2.998 -2.008 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -5.045 -0.252 -1.133 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -6.141 -1.268 -2.048 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -6.108 -3.002 -0.379 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -4.696 -2.328 0.411 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -5.984 -0.372 1.172 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -7.384 -0.884 0.250 1.00 0.00 H new ATOM 0 HE ARG A 14 -6.447 -2.010 2.821 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -8.471 -2.495 -0.052 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -9.520 -3.676 0.739 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -7.803 -3.538 3.844 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -9.141 -4.268 2.951 1.00 0.00 H new ATOM 251 N ALA A 15 -3.448 -0.466 -3.933 1.00 0.00 N ATOM 252 CA ALA A 15 -3.416 0.006 -5.307 1.00 0.00 C ATOM 253 C ALA A 15 -2.122 -0.466 -5.973 1.00 0.00 C ATOM 254 O ALA A 15 -1.748 0.031 -7.034 1.00 0.00 O ATOM 255 CB ALA A 15 -3.560 1.529 -5.327 1.00 0.00 C ATOM 0 H ALA A 15 -2.900 0.091 -3.278 1.00 0.00 H new ATOM 0 HA ALA A 15 -4.249 -0.408 -5.875 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -3.536 1.883 -6.358 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -4.508 1.811 -4.868 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -2.739 1.979 -4.769 1.00 0.00 H new ATOM 261 N SER A 16 -1.473 -1.422 -5.323 1.00 0.00 N ATOM 262 CA SER A 16 -0.229 -1.967 -5.839 1.00 0.00 C ATOM 263 C SER A 16 -0.265 -3.495 -5.786 1.00 0.00 C ATOM 264 O SER A 16 0.777 -4.146 -5.838 1.00 0.00 O ATOM 265 CB SER A 16 0.972 -1.436 -5.055 1.00 0.00 C ATOM 266 OG SER A 16 2.195 -1.617 -5.764 1.00 0.00 O ATOM 0 H SER A 16 -1.786 -1.833 -4.443 1.00 0.00 H new ATOM 0 HA SER A 16 -0.120 -1.649 -6.876 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.828 -0.376 -4.845 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.031 -1.946 -4.094 1.00 0.00 H new ATOM 0 HG SER A 16 2.249 -2.539 -6.093 1.00 0.00 H new ATOM 272 N THR A 17 -1.476 -4.023 -5.681 1.00 0.00 N ATOM 273 CA THR A 17 -1.661 -5.463 -5.620 1.00 0.00 C ATOM 274 C THR A 17 -2.669 -5.917 -6.678 1.00 0.00 C ATOM 275 O THR A 17 -3.698 -6.504 -6.349 1.00 0.00 O ATOM 276 CB THR A 17 -2.075 -5.826 -4.192 1.00 0.00 C ATOM 277 OG1 THR A 17 -2.177 -7.247 -4.211 1.00 0.00 O ATOM 278 CG2 THR A 17 -3.491 -5.355 -3.855 1.00 0.00 C ATOM 0 H THR A 17 -2.338 -3.480 -5.637 1.00 0.00 H new ATOM 0 HA THR A 17 -0.735 -5.991 -5.850 1.00 0.00 H new ATOM 0 HB THR A 17 -1.369 -5.387 -3.487 1.00 0.00 H new ATOM 0 HG1 THR A 17 -2.783 -7.522 -4.930 1.00 0.00 H new ATOM 0 HG21 THR A 17 -3.734 -5.638 -2.831 1.00 0.00 H new ATOM 0 HG22 THR A 17 -3.547 -4.271 -3.955 1.00 0.00 H new ATOM 0 HG23 THR A 17 -4.201 -5.820 -4.539 1.00 0.00 H new ATOM 286 N ILE A 18 -2.337 -5.627 -7.928 1.00 0.00 N ATOM 287 CA ILE A 18 -3.200 -5.998 -9.036 1.00 0.00 C ATOM 288 C ILE A 18 -2.476 -7.014 -9.922 1.00 0.00 C ATOM 289 O ILE A 18 -2.910 -8.159 -10.041 1.00 0.00 O ATOM 290 CB ILE A 18 -3.671 -4.752 -9.788 1.00 0.00 C ATOM 291 CG1 ILE A 18 -4.535 -3.864 -8.891 1.00 0.00 C ATOM 292 CG2 ILE A 18 -4.393 -5.133 -11.083 1.00 0.00 C ATOM 293 CD1 ILE A 18 -3.672 -2.874 -8.105 1.00 0.00 C ATOM 0 H ILE A 18 -1.482 -5.140 -8.197 1.00 0.00 H new ATOM 0 HA ILE A 18 -4.105 -6.482 -8.669 1.00 0.00 H new ATOM 0 HB ILE A 18 -2.793 -4.170 -10.068 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -5.257 -3.319 -9.499 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -5.105 -4.484 -8.199 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -4.717 -4.229 -11.598 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -3.715 -5.694 -11.726 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -5.262 -5.748 -10.848 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -4.311 -2.255 -7.475 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -2.968 -3.422 -7.479 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -3.122 -2.239 -8.800 1.00 0.00 H new ATOM 305 N GLU A 19 -1.385 -6.559 -10.521 1.00 0.00 N ATOM 306 CA GLU A 19 -0.598 -7.414 -11.393 1.00 0.00 C ATOM 307 C GLU A 19 0.192 -8.431 -10.566 1.00 0.00 C ATOM 308 O GLU A 19 0.007 -9.638 -10.718 1.00 0.00 O ATOM 309 CB GLU A 19 0.335 -6.584 -12.278 1.00 0.00 C ATOM 310 CG GLU A 19 -0.158 -6.564 -13.726 1.00 0.00 C ATOM 311 CD GLU A 19 0.736 -7.423 -14.622 1.00 0.00 C ATOM 312 OE1 GLU A 19 1.949 -7.482 -14.324 1.00 0.00 O ATOM 313 OE2 GLU A 19 0.187 -8.002 -15.584 1.00 0.00 O ATOM 0 H GLU A 19 -1.028 -5.609 -10.419 1.00 0.00 H new ATOM 0 HA GLU A 19 -1.279 -7.957 -12.048 1.00 0.00 H new ATOM 0 HB2 GLU A 19 0.394 -5.565 -11.896 1.00 0.00 H new ATOM 0 HB3 GLU A 19 1.343 -6.998 -12.239 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -1.183 -6.932 -13.770 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -0.171 -5.539 -14.095 1.00 0.00 H new ATOM 320 N MET A 20 1.055 -7.907 -9.709 1.00 0.00 N ATOM 321 CA MET A 20 1.873 -8.754 -8.858 1.00 0.00 C ATOM 322 C MET A 20 1.180 -9.020 -7.520 1.00 0.00 C ATOM 323 O MET A 20 0.388 -8.203 -7.054 1.00 0.00 O ATOM 324 CB MET A 20 3.222 -8.076 -8.609 1.00 0.00 C ATOM 325 CG MET A 20 4.377 -8.969 -9.068 1.00 0.00 C ATOM 326 SD MET A 20 5.613 -9.078 -7.784 1.00 0.00 S ATOM 327 CE MET A 20 6.398 -7.486 -7.974 1.00 0.00 C ATOM 0 H MET A 20 1.206 -6.906 -9.585 1.00 0.00 H new ATOM 0 HA MET A 20 2.023 -9.708 -9.363 1.00 0.00 H new ATOM 0 HB2 MET A 20 3.259 -7.125 -9.141 1.00 0.00 H new ATOM 0 HB3 MET A 20 3.330 -7.852 -7.548 1.00 0.00 H new ATOM 0 HG2 MET A 20 4.004 -9.964 -9.310 1.00 0.00 H new ATOM 0 HG3 MET A 20 4.821 -8.565 -9.978 1.00 0.00 H new ATOM 0 HE1 MET A 20 7.201 -7.387 -7.243 1.00 0.00 H new ATOM 0 HE2 MET A 20 6.810 -7.401 -8.980 1.00 0.00 H new ATOM 0 HE3 MET A 20 5.663 -6.697 -7.815 1.00 0.00 H new ATOM 337 N PRO A 21 1.513 -10.197 -6.925 1.00 0.00 N ATOM 338 CA PRO A 21 0.931 -10.581 -5.650 1.00 0.00 C ATOM 339 C PRO A 21 1.554 -9.784 -4.501 1.00 0.00 C ATOM 340 O PRO A 21 2.594 -9.151 -4.672 1.00 0.00 O ATOM 341 CB PRO A 21 1.180 -12.076 -5.539 1.00 0.00 C ATOM 342 CG PRO A 21 2.291 -12.389 -6.527 1.00 0.00 C ATOM 343 CD PRO A 21 2.447 -11.189 -7.448 1.00 0.00 C ATOM 0 HA PRO A 21 -0.135 -10.363 -5.591 1.00 0.00 H new ATOM 0 HB2 PRO A 21 1.471 -12.349 -4.525 1.00 0.00 H new ATOM 0 HB3 PRO A 21 0.278 -12.641 -5.774 1.00 0.00 H new ATOM 0 HG2 PRO A 21 3.224 -12.590 -6.001 1.00 0.00 H new ATOM 0 HG3 PRO A 21 2.050 -13.283 -7.102 1.00 0.00 H new ATOM 0 HD2 PRO A 21 3.470 -10.813 -7.439 1.00 0.00 H new ATOM 0 HD3 PRO A 21 2.212 -11.449 -8.480 1.00 0.00 H new ATOM 351 N GLN A 22 0.890 -9.842 -3.356 1.00 0.00 N ATOM 352 CA GLN A 22 1.365 -9.134 -2.179 1.00 0.00 C ATOM 353 C GLN A 22 0.429 -9.384 -0.995 1.00 0.00 C ATOM 354 O GLN A 22 -0.640 -8.782 -0.906 1.00 0.00 O ATOM 355 CB GLN A 22 1.505 -7.636 -2.460 1.00 0.00 C ATOM 356 CG GLN A 22 2.959 -7.184 -2.309 1.00 0.00 C ATOM 357 CD GLN A 22 3.223 -5.910 -3.115 1.00 0.00 C ATOM 358 OE1 GLN A 22 2.452 -4.965 -3.102 1.00 0.00 O ATOM 359 NE2 GLN A 22 4.354 -5.938 -3.815 1.00 0.00 N ATOM 0 H GLN A 22 0.027 -10.368 -3.218 1.00 0.00 H new ATOM 0 HA GLN A 22 2.353 -9.517 -1.923 1.00 0.00 H new ATOM 0 HB2 GLN A 22 1.155 -7.417 -3.469 1.00 0.00 H new ATOM 0 HB3 GLN A 22 0.872 -7.073 -1.774 1.00 0.00 H new ATOM 0 HG2 GLN A 22 3.181 -7.006 -1.257 1.00 0.00 H new ATOM 0 HG3 GLN A 22 3.627 -7.977 -2.646 1.00 0.00 H new ATOM 0 HE21 GLN A 22 4.954 -6.762 -3.781 1.00 0.00 H new ATOM 0 HE22 GLN A 22 4.621 -5.136 -4.386 1.00 0.00 H new ATOM 368 N GLN A 23 0.865 -10.274 -0.115 1.00 0.00 N ATOM 369 CA GLN A 23 0.080 -10.612 1.060 1.00 0.00 C ATOM 370 C GLN A 23 0.991 -10.777 2.277 1.00 0.00 C ATOM 371 O GLN A 23 1.481 -11.873 2.546 1.00 0.00 O ATOM 372 CB GLN A 23 -0.750 -11.874 0.820 1.00 0.00 C ATOM 373 CG GLN A 23 -1.932 -11.586 -0.108 1.00 0.00 C ATOM 374 CD GLN A 23 -3.254 -11.994 0.544 1.00 0.00 C ATOM 375 OE1 GLN A 23 -3.632 -13.154 0.568 1.00 0.00 O ATOM 376 NE2 GLN A 23 -3.934 -10.980 1.071 1.00 0.00 N ATOM 0 H GLN A 23 1.752 -10.771 -0.193 1.00 0.00 H new ATOM 0 HA GLN A 23 -0.613 -9.794 1.258 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -0.121 -12.649 0.383 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -1.116 -12.259 1.772 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -1.956 -10.524 -0.353 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -1.803 -12.127 -1.046 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -3.561 -10.032 1.016 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -4.829 -11.150 1.530 1.00 0.00 H new ATOM 385 N ALA A 24 1.191 -9.673 2.982 1.00 0.00 N ATOM 386 CA ALA A 24 2.035 -9.682 4.165 1.00 0.00 C ATOM 387 C ALA A 24 3.471 -10.020 3.759 1.00 0.00 C ATOM 388 O ALA A 24 4.315 -9.131 3.654 1.00 0.00 O ATOM 389 CB ALA A 24 1.470 -10.671 5.187 1.00 0.00 C ATOM 0 H ALA A 24 0.783 -8.766 2.757 1.00 0.00 H new ATOM 0 HA ALA A 24 2.048 -8.699 4.635 1.00 0.00 H new ATOM 0 HB1 ALA A 24 2.103 -10.678 6.075 1.00 0.00 H new ATOM 0 HB2 ALA A 24 0.460 -10.370 5.464 1.00 0.00 H new ATOM 0 HB3 ALA A 24 1.445 -11.670 4.751 1.00 0.00 H new ATOM 395 N CYS A 25 3.704 -11.305 3.541 1.00 0.00 N ATOM 396 CA CYS A 25 5.024 -11.771 3.149 1.00 0.00 C ATOM 397 C CYS A 25 4.914 -12.416 1.766 1.00 0.00 C ATOM 398 O CYS A 25 5.693 -13.307 1.429 1.00 0.00 O ATOM 399 CB CYS A 25 5.614 -12.732 4.182 1.00 0.00 C ATOM 400 SG CYS A 25 4.590 -14.245 4.287 1.00 0.00 S ATOM 0 H CYS A 25 3.001 -12.039 3.628 1.00 0.00 H new ATOM 0 HA CYS A 25 5.712 -10.927 3.101 1.00 0.00 H new ATOM 0 HB2 CYS A 25 6.636 -12.993 3.906 1.00 0.00 H new ATOM 0 HB3 CYS A 25 5.661 -12.247 5.157 1.00 0.00 H new ATOM 0 HG CYS A 25 5.102 -15.055 5.166 1.00 0.00 H new TER 406 CYS A 25