USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 175 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 8 CYS SG : rot 175:sc= -0.356 USER MOD Set 1.2: A 11 CYS SG : rot 140:sc= -2.93 USER MOD Set 1.3: A 24 HIS : no HE2:sc= -5.57 X(o=-10,f=-11!) USER MOD Set 1.4: A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 1.5: A 28 HIS : no HE2:sc= -1.62 K(o=-10,f=-20!) USER MOD Single : A 5 SER OG : rot 29:sc= 0.00511 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot -54:sc= 0.146 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0.0136 USER MOD Single : A 19 GLN : amide:sc= 0.165 K(o=0.16,f=-4.4!) USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=-0.018) USER MOD ----------------------------------------------------------------- ATOM 83 N SER A 5 8.834 -8.708 1.811 1.00 0.00 N ATOM 84 CA SER A 5 7.628 -8.115 2.445 1.00 0.00 C ATOM 85 C SER A 5 7.092 -6.877 1.699 1.00 0.00 C ATOM 86 O SER A 5 7.637 -6.476 0.675 1.00 0.00 O ATOM 87 CB SER A 5 7.847 -7.775 3.926 1.00 0.00 C ATOM 88 OG SER A 5 8.044 -8.975 4.680 1.00 0.00 O ATOM 0 HA SER A 5 6.871 -8.896 2.377 1.00 0.00 H new ATOM 0 HB2 SER A 5 8.713 -7.122 4.033 1.00 0.00 H new ATOM 0 HB3 SER A 5 6.987 -7.229 4.313 1.00 0.00 H new ATOM 0 HG SER A 5 8.447 -9.660 4.106 1.00 0.00 H new ATOM 94 N TYR A 6 5.876 -6.489 2.062 1.00 0.00 N ATOM 95 CA TYR A 6 5.291 -5.206 1.623 1.00 0.00 C ATOM 96 C TYR A 6 5.124 -4.226 2.789 1.00 0.00 C ATOM 97 O TYR A 6 4.858 -4.608 3.930 1.00 0.00 O ATOM 98 CB TYR A 6 3.930 -5.407 0.960 1.00 0.00 C ATOM 99 CG TYR A 6 4.007 -6.084 -0.406 1.00 0.00 C ATOM 100 CD1 TYR A 6 4.152 -5.288 -1.536 1.00 0.00 C ATOM 101 CD2 TYR A 6 3.689 -7.429 -0.536 1.00 0.00 C ATOM 102 CE1 TYR A 6 3.946 -5.825 -2.796 1.00 0.00 C ATOM 103 CE2 TYR A 6 3.483 -7.971 -1.797 1.00 0.00 C ATOM 104 CZ TYR A 6 3.615 -7.169 -2.923 1.00 0.00 C ATOM 105 OH TYR A 6 3.396 -7.694 -4.153 1.00 0.00 O ATOM 0 H TYR A 6 5.264 -7.041 2.663 1.00 0.00 H new ATOM 0 HA TYR A 6 5.991 -4.788 0.900 1.00 0.00 H new ATOM 0 HB2 TYR A 6 3.300 -6.006 1.618 1.00 0.00 H new ATOM 0 HB3 TYR A 6 3.443 -4.438 0.849 1.00 0.00 H new ATOM 0 HD1 TYR A 6 4.426 -4.249 -1.431 1.00 0.00 H new ATOM 0 HD2 TYR A 6 3.602 -8.052 0.342 1.00 0.00 H new ATOM 0 HE1 TYR A 6 4.042 -5.204 -3.674 1.00 0.00 H new ATOM 0 HE2 TYR A 6 3.221 -9.013 -1.902 1.00 0.00 H new ATOM 0 HH TYR A 6 3.176 -8.645 -4.068 1.00 0.00 H new ATOM 115 N THR A 7 5.278 -2.961 2.423 1.00 0.00 N ATOM 116 CA THR A 7 5.157 -1.807 3.337 1.00 0.00 C ATOM 117 C THR A 7 4.260 -0.713 2.740 1.00 0.00 C ATOM 118 O THR A 7 4.231 -0.526 1.526 1.00 0.00 O ATOM 119 CB THR A 7 6.574 -1.342 3.731 1.00 0.00 C ATOM 120 OG1 THR A 7 7.036 -2.273 4.710 1.00 0.00 O ATOM 121 CG2 THR A 7 6.704 0.084 4.280 1.00 0.00 C ATOM 0 H THR A 7 5.496 -2.690 1.464 1.00 0.00 H new ATOM 0 HA THR A 7 4.647 -2.092 4.258 1.00 0.00 H new ATOM 0 HB THR A 7 7.166 -1.315 2.816 1.00 0.00 H new ATOM 0 HG1 THR A 7 6.387 -2.327 5.442 1.00 0.00 H new ATOM 0 HG21 THR A 7 7.748 0.288 4.519 1.00 0.00 H new ATOM 0 HG22 THR A 7 6.357 0.795 3.530 1.00 0.00 H new ATOM 0 HG23 THR A 7 6.099 0.183 5.181 1.00 0.00 H new ATOM 129 N CYS A 8 3.519 -0.030 3.615 1.00 0.00 N ATOM 130 CA CYS A 8 2.673 1.073 3.190 1.00 0.00 C ATOM 131 C CYS A 8 3.517 2.350 3.185 1.00 0.00 C ATOM 132 O CYS A 8 4.191 2.657 4.168 1.00 0.00 O ATOM 133 CB CYS A 8 1.435 1.211 4.077 1.00 0.00 C ATOM 134 SG CYS A 8 0.437 2.647 3.542 1.00 0.00 S ATOM 0 H CYS A 8 3.491 -0.224 4.616 1.00 0.00 H new ATOM 0 HA CYS A 8 2.298 0.881 2.184 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.836 0.302 4.023 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.735 1.334 5.118 1.00 0.00 H new ATOM 0 HG CYS A 8 -0.669 2.685 4.224 1.00 0.00 H new ATOM 139 N SER A 9 3.558 2.997 2.022 1.00 0.00 N ATOM 140 CA SER A 9 4.174 4.338 1.845 1.00 0.00 C ATOM 141 C SER A 9 3.323 5.520 2.355 1.00 0.00 C ATOM 142 O SER A 9 3.337 6.620 1.803 1.00 0.00 O ATOM 143 CB SER A 9 4.545 4.547 0.371 1.00 0.00 C ATOM 144 OG SER A 9 5.547 3.606 -0.019 1.00 0.00 O ATOM 0 H SER A 9 3.166 2.614 1.162 1.00 0.00 H new ATOM 0 HA SER A 9 5.064 4.338 2.474 1.00 0.00 H new ATOM 0 HB2 SER A 9 3.661 4.429 -0.255 1.00 0.00 H new ATOM 0 HB3 SER A 9 4.910 5.563 0.220 1.00 0.00 H new ATOM 0 HG SER A 9 5.777 3.745 -0.961 1.00 0.00 H new ATOM 150 N PHE A 10 2.561 5.254 3.414 1.00 0.00 N ATOM 151 CA PHE A 10 1.702 6.256 4.081 1.00 0.00 C ATOM 152 C PHE A 10 1.840 6.238 5.613 1.00 0.00 C ATOM 153 O PHE A 10 2.055 7.275 6.230 1.00 0.00 O ATOM 154 CB PHE A 10 0.238 6.027 3.688 1.00 0.00 C ATOM 155 CG PHE A 10 -0.426 7.294 3.152 1.00 0.00 C ATOM 156 CD1 PHE A 10 -0.378 7.568 1.791 1.00 0.00 C ATOM 157 CD2 PHE A 10 -1.173 8.100 4.002 1.00 0.00 C ATOM 158 CE1 PHE A 10 -1.096 8.641 1.275 1.00 0.00 C ATOM 159 CE2 PHE A 10 -1.890 9.172 3.483 1.00 0.00 C ATOM 160 CZ PHE A 10 -1.854 9.440 2.120 1.00 0.00 C ATOM 0 H PHE A 10 2.515 4.331 3.845 1.00 0.00 H new ATOM 0 HA PHE A 10 2.035 7.238 3.743 1.00 0.00 H new ATOM 0 HB2 PHE A 10 0.186 5.245 2.931 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -0.316 5.669 4.555 1.00 0.00 H new ATOM 0 HD1 PHE A 10 0.216 6.949 1.135 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -1.197 7.895 5.062 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -1.064 8.853 0.216 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -2.476 9.797 4.140 1.00 0.00 H new ATOM 0 HZ PHE A 10 -2.416 10.270 1.718 1.00 0.00 H new ATOM 170 N CYS A 11 1.721 5.042 6.193 1.00 0.00 N ATOM 171 CA CYS A 11 1.776 4.860 7.636 1.00 0.00 C ATOM 172 C CYS A 11 2.968 3.960 7.962 1.00 0.00 C ATOM 173 O CYS A 11 3.199 3.625 9.122 1.00 0.00 O ATOM 174 CB CYS A 11 0.466 4.293 8.186 1.00 0.00 C ATOM 175 SG CYS A 11 0.291 2.536 7.699 1.00 0.00 S ATOM 0 H CYS A 11 1.584 4.176 5.672 1.00 0.00 H new ATOM 0 HA CYS A 11 1.909 5.827 8.121 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.450 4.381 9.272 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -0.377 4.870 7.807 1.00 0.00 H new ATOM 0 HG CYS A 11 -0.200 1.857 8.693 1.00 0.00 H new ATOM 180 N LYS A 12 3.860 3.655 7.008 1.00 0.00 N ATOM 181 CA LYS A 12 5.031 2.753 7.198 1.00 0.00 C ATOM 182 C LYS A 12 4.718 1.382 7.848 1.00 0.00 C ATOM 183 O LYS A 12 5.426 0.871 8.716 1.00 0.00 O ATOM 184 CB LYS A 12 6.153 3.501 7.941 1.00 0.00 C ATOM 185 CG LYS A 12 7.492 3.517 7.188 1.00 0.00 C ATOM 186 CD LYS A 12 8.157 2.145 6.985 1.00 0.00 C ATOM 187 CE LYS A 12 8.604 1.468 8.285 1.00 0.00 C ATOM 188 NZ LYS A 12 9.178 0.141 8.011 1.00 0.00 N ATOM 0 H LYS A 12 3.796 4.030 6.061 1.00 0.00 H new ATOM 0 HA LYS A 12 5.366 2.486 6.196 1.00 0.00 H new ATOM 0 HB2 LYS A 12 5.835 4.528 8.120 1.00 0.00 H new ATOM 0 HB3 LYS A 12 6.301 3.038 8.917 1.00 0.00 H new ATOM 0 HG2 LYS A 12 7.333 3.972 6.210 1.00 0.00 H new ATOM 0 HG3 LYS A 12 8.185 4.160 7.730 1.00 0.00 H new ATOM 0 HD2 LYS A 12 7.458 1.488 6.467 1.00 0.00 H new ATOM 0 HD3 LYS A 12 9.023 2.266 6.334 1.00 0.00 H new ATOM 0 HE2 LYS A 12 9.342 2.091 8.790 1.00 0.00 H new ATOM 0 HE3 LYS A 12 7.754 1.369 8.960 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 9.474 -0.300 8.905 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 8.464 -0.458 7.549 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 10.002 0.242 7.385 1.00 0.00 H new ATOM 202 N ARG A 13 3.626 0.779 7.388 1.00 0.00 N ATOM 203 CA ARG A 13 3.149 -0.540 7.855 1.00 0.00 C ATOM 204 C ARG A 13 3.889 -1.718 7.196 1.00 0.00 C ATOM 205 O ARG A 13 4.435 -1.576 6.106 1.00 0.00 O ATOM 206 CB ARG A 13 1.660 -0.621 7.546 1.00 0.00 C ATOM 207 CG ARG A 13 0.789 -0.840 8.785 1.00 0.00 C ATOM 208 CD ARG A 13 0.747 -2.306 9.206 1.00 0.00 C ATOM 209 NE ARG A 13 -0.558 -2.539 9.842 1.00 0.00 N ATOM 210 CZ ARG A 13 -1.115 -3.720 10.107 1.00 0.00 C ATOM 211 NH1 ARG A 13 -0.489 -4.870 9.887 1.00 0.00 N ATOM 212 NH2 ARG A 13 -2.329 -3.762 10.635 1.00 0.00 N ATOM 0 H ARG A 13 3.031 1.191 6.669 1.00 0.00 H new ATOM 0 HA ARG A 13 3.346 -0.623 8.924 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.349 0.299 7.052 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.487 -1.435 6.842 1.00 0.00 H new ATOM 0 HG2 ARG A 13 1.173 -0.238 9.608 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -0.224 -0.493 8.581 1.00 0.00 H new ATOM 0 HD2 ARG A 13 0.876 -2.958 8.342 1.00 0.00 H new ATOM 0 HD3 ARG A 13 1.558 -2.531 9.899 1.00 0.00 H new ATOM 0 HE ARG A 13 -1.092 -1.711 10.108 1.00 0.00 H new ATOM 0 HH11 ARG A 13 0.455 -4.871 9.501 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -0.952 -5.752 10.104 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -2.828 -2.895 10.835 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -2.764 -4.661 10.842 1.00 0.00 H new ATOM 226 N GLU A 14 3.835 -2.876 7.842 1.00 0.00 N ATOM 227 CA GLU A 14 4.514 -4.103 7.365 1.00 0.00 C ATOM 228 C GLU A 14 3.567 -5.309 7.229 1.00 0.00 C ATOM 229 O GLU A 14 2.757 -5.574 8.118 1.00 0.00 O ATOM 230 CB GLU A 14 5.717 -4.432 8.263 1.00 0.00 C ATOM 231 CG GLU A 14 5.371 -4.620 9.748 1.00 0.00 C ATOM 232 CD GLU A 14 5.732 -6.027 10.229 1.00 0.00 C ATOM 233 OE1 GLU A 14 4.920 -6.945 9.979 1.00 0.00 O ATOM 234 OE2 GLU A 14 6.836 -6.164 10.800 1.00 0.00 O ATOM 0 H GLU A 14 3.322 -3.005 8.714 1.00 0.00 H new ATOM 0 HA GLU A 14 4.872 -3.895 6.357 1.00 0.00 H new ATOM 0 HB2 GLU A 14 6.191 -5.342 7.895 1.00 0.00 H new ATOM 0 HB3 GLU A 14 6.451 -3.632 8.173 1.00 0.00 H new ATOM 0 HG2 GLU A 14 5.906 -3.881 10.345 1.00 0.00 H new ATOM 0 HG3 GLU A 14 4.306 -4.443 9.901 1.00 0.00 H new ATOM 241 N PHE A 15 3.690 -5.977 6.084 1.00 0.00 N ATOM 242 CA PHE A 15 2.922 -7.194 5.715 1.00 0.00 C ATOM 243 C PHE A 15 3.442 -7.891 4.449 1.00 0.00 C ATOM 244 O PHE A 15 3.446 -7.332 3.360 1.00 0.00 O ATOM 245 CB PHE A 15 1.412 -6.926 5.550 1.00 0.00 C ATOM 246 CG PHE A 15 1.023 -5.527 5.046 1.00 0.00 C ATOM 247 CD1 PHE A 15 1.680 -4.935 3.969 1.00 0.00 C ATOM 248 CD2 PHE A 15 0.324 -4.720 5.931 1.00 0.00 C ATOM 249 CE1 PHE A 15 1.732 -3.555 3.841 1.00 0.00 C ATOM 250 CE2 PHE A 15 0.350 -3.341 5.791 1.00 0.00 C ATOM 251 CZ PHE A 15 1.078 -2.754 4.764 1.00 0.00 C ATOM 0 H PHE A 15 4.343 -5.688 5.356 1.00 0.00 H new ATOM 0 HA PHE A 15 3.075 -7.863 6.562 1.00 0.00 H new ATOM 0 HB2 PHE A 15 1.006 -7.664 4.858 1.00 0.00 H new ATOM 0 HB3 PHE A 15 0.927 -7.091 6.512 1.00 0.00 H new ATOM 0 HD1 PHE A 15 2.154 -5.558 3.225 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -0.243 -5.168 6.733 1.00 0.00 H new ATOM 0 HE1 PHE A 15 2.280 -3.106 3.026 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -0.198 -2.720 6.484 1.00 0.00 H new ATOM 0 HZ PHE A 15 1.134 -1.678 4.685 1.00 0.00 H new ATOM 261 N ARG A 16 4.018 -9.076 4.625 1.00 0.00 N ATOM 262 CA ARG A 16 4.360 -9.942 3.471 1.00 0.00 C ATOM 263 C ARG A 16 3.102 -10.418 2.711 1.00 0.00 C ATOM 264 O ARG A 16 3.059 -10.408 1.483 1.00 0.00 O ATOM 265 CB ARG A 16 5.169 -11.148 3.954 1.00 0.00 C ATOM 266 CG ARG A 16 6.173 -11.605 2.891 1.00 0.00 C ATOM 267 CD ARG A 16 6.055 -13.098 2.565 1.00 0.00 C ATOM 268 NE ARG A 16 4.873 -13.374 1.727 1.00 0.00 N ATOM 269 CZ ARG A 16 4.760 -13.186 0.406 1.00 0.00 C ATOM 270 NH1 ARG A 16 5.769 -12.762 -0.345 1.00 0.00 N ATOM 271 NH2 ARG A 16 3.624 -13.480 -0.207 1.00 0.00 N ATOM 0 H ARG A 16 4.260 -9.466 5.536 1.00 0.00 H new ATOM 0 HA ARG A 16 4.956 -9.351 2.776 1.00 0.00 H new ATOM 0 HB2 ARG A 16 5.699 -10.890 4.871 1.00 0.00 H new ATOM 0 HB3 ARG A 16 4.494 -11.968 4.196 1.00 0.00 H new ATOM 0 HG2 ARG A 16 6.020 -11.026 1.980 1.00 0.00 H new ATOM 0 HG3 ARG A 16 7.184 -11.392 3.238 1.00 0.00 H new ATOM 0 HD2 ARG A 16 6.955 -13.431 2.048 1.00 0.00 H new ATOM 0 HD3 ARG A 16 5.988 -13.670 3.491 1.00 0.00 H new ATOM 0 HE ARG A 16 4.053 -13.748 2.205 1.00 0.00 H new ATOM 0 HH11 ARG A 16 6.675 -12.566 0.081 1.00 0.00 H new ATOM 0 HH12 ARG A 16 5.639 -12.632 -1.348 1.00 0.00 H new ATOM 0 HH21 ARG A 16 2.837 -13.849 0.327 1.00 0.00 H new ATOM 0 HH22 ARG A 16 3.536 -13.338 -1.213 1.00 0.00 H new ATOM 285 N SER A 17 2.037 -10.674 3.470 1.00 0.00 N ATOM 286 CA SER A 17 0.755 -11.217 2.978 1.00 0.00 C ATOM 287 C SER A 17 -0.148 -10.188 2.281 1.00 0.00 C ATOM 288 O SER A 17 -0.635 -9.224 2.879 1.00 0.00 O ATOM 289 CB SER A 17 0.001 -11.895 4.130 1.00 0.00 C ATOM 290 OG SER A 17 -0.083 -11.019 5.260 1.00 0.00 O ATOM 0 H SER A 17 2.035 -10.507 4.476 1.00 0.00 H new ATOM 0 HA SER A 17 1.013 -11.945 2.208 1.00 0.00 H new ATOM 0 HB2 SER A 17 -1.001 -12.173 3.803 1.00 0.00 H new ATOM 0 HB3 SER A 17 0.511 -12.816 4.414 1.00 0.00 H new ATOM 0 HG SER A 17 -0.568 -11.466 5.985 1.00 0.00 H new ATOM 296 N ALA A 18 -0.520 -10.549 1.054 1.00 0.00 N ATOM 297 CA ALA A 18 -1.444 -9.774 0.196 1.00 0.00 C ATOM 298 C ALA A 18 -2.791 -9.428 0.858 1.00 0.00 C ATOM 299 O ALA A 18 -3.255 -8.290 0.756 1.00 0.00 O ATOM 300 CB ALA A 18 -1.691 -10.546 -1.102 1.00 0.00 C ATOM 0 H ALA A 18 -0.186 -11.405 0.610 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.955 -8.819 0.004 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -2.371 -9.980 -1.738 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -0.745 -10.694 -1.623 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -2.133 -11.515 -0.870 1.00 0.00 H new ATOM 306 N GLN A 19 -3.292 -10.358 1.674 1.00 0.00 N ATOM 307 CA GLN A 19 -4.524 -10.213 2.482 1.00 0.00 C ATOM 308 C GLN A 19 -4.501 -8.952 3.364 1.00 0.00 C ATOM 309 O GLN A 19 -5.376 -8.096 3.245 1.00 0.00 O ATOM 310 CB GLN A 19 -4.717 -11.444 3.384 1.00 0.00 C ATOM 311 CG GLN A 19 -5.061 -12.751 2.652 1.00 0.00 C ATOM 312 CD GLN A 19 -3.948 -13.322 1.763 1.00 0.00 C ATOM 313 OE1 GLN A 19 -2.756 -13.095 1.931 1.00 0.00 O ATOM 314 NE2 GLN A 19 -4.348 -14.030 0.730 1.00 0.00 N ATOM 0 H GLN A 19 -2.843 -11.265 1.801 1.00 0.00 H new ATOM 0 HA GLN A 19 -5.351 -10.123 1.778 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -3.804 -11.599 3.959 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -5.511 -11.228 4.099 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -5.331 -13.502 3.394 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -5.943 -12.580 2.035 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -5.341 -14.217 0.594 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -3.665 -14.393 0.065 1.00 0.00 H new ATOM 323 N ALA A 20 -3.357 -8.746 4.017 1.00 0.00 N ATOM 324 CA ALA A 20 -3.119 -7.604 4.918 1.00 0.00 C ATOM 325 C ALA A 20 -2.642 -6.327 4.201 1.00 0.00 C ATOM 326 O ALA A 20 -2.669 -5.255 4.797 1.00 0.00 O ATOM 327 CB ALA A 20 -2.130 -8.025 6.005 1.00 0.00 C ATOM 0 H ALA A 20 -2.556 -9.372 3.938 1.00 0.00 H new ATOM 0 HA ALA A 20 -4.079 -7.337 5.360 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -1.948 -7.186 6.676 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -2.545 -8.859 6.571 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -1.191 -8.331 5.544 1.00 0.00 H new ATOM 333 N LEU A 21 -2.280 -6.441 2.922 1.00 0.00 N ATOM 334 CA LEU A 21 -1.822 -5.313 2.086 1.00 0.00 C ATOM 335 C LEU A 21 -3.017 -4.618 1.398 1.00 0.00 C ATOM 336 O LEU A 21 -3.293 -3.448 1.666 1.00 0.00 O ATOM 337 CB LEU A 21 -0.855 -5.844 1.018 1.00 0.00 C ATOM 338 CG LEU A 21 0.220 -4.899 0.451 1.00 0.00 C ATOM 339 CD1 LEU A 21 0.571 -5.395 -0.953 1.00 0.00 C ATOM 340 CD2 LEU A 21 -0.111 -3.402 0.419 1.00 0.00 C ATOM 0 H LEU A 21 -2.294 -7.331 2.423 1.00 0.00 H new ATOM 0 HA LEU A 21 -1.320 -4.584 2.722 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -0.344 -6.710 1.438 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -1.454 -6.202 0.180 1.00 0.00 H new ATOM 0 HG LEU A 21 1.057 -4.946 1.148 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.332 -4.748 -1.388 1.00 0.00 H new ATOM 0 HD12 LEU A 21 0.952 -6.414 -0.894 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -0.321 -5.377 -1.579 1.00 0.00 H new ATOM 0 HD21 LEU A 21 0.730 -2.852 -0.003 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -0.996 -3.238 -0.196 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.303 -3.050 1.433 1.00 0.00 H new ATOM 352 N GLY A 22 -3.769 -5.388 0.592 1.00 0.00 N ATOM 353 CA GLY A 22 -4.925 -4.884 -0.183 1.00 0.00 C ATOM 354 C GLY A 22 -5.976 -4.201 0.708 1.00 0.00 C ATOM 355 O GLY A 22 -6.276 -3.020 0.537 1.00 0.00 O ATOM 0 H GLY A 22 -3.594 -6.384 0.457 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -4.574 -4.176 -0.934 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -5.389 -5.713 -0.718 1.00 0.00 H new ATOM 359 N GLY A 23 -6.350 -4.930 1.770 1.00 0.00 N ATOM 360 CA GLY A 23 -7.247 -4.413 2.826 1.00 0.00 C ATOM 361 C GLY A 23 -6.699 -3.165 3.544 1.00 0.00 C ATOM 362 O GLY A 23 -7.458 -2.246 3.845 1.00 0.00 O ATOM 0 H GLY A 23 -6.043 -5.890 1.925 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -8.214 -4.172 2.384 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -7.419 -5.199 3.562 1.00 0.00 H new ATOM 366 N HIS A 24 -5.374 -3.066 3.658 1.00 0.00 N ATOM 367 CA HIS A 24 -4.752 -2.013 4.443 1.00 0.00 C ATOM 368 C HIS A 24 -4.866 -0.683 3.697 1.00 0.00 C ATOM 369 O HIS A 24 -4.995 0.372 4.318 1.00 0.00 O ATOM 370 CB HIS A 24 -3.306 -2.377 4.790 1.00 0.00 C ATOM 371 CG HIS A 24 -2.487 -1.216 5.299 1.00 0.00 C ATOM 372 ND1 HIS A 24 -2.765 -0.566 6.487 1.00 0.00 N ATOM 373 CD2 HIS A 24 -1.392 -0.599 4.768 1.00 0.00 C ATOM 374 CE1 HIS A 24 -1.873 0.401 6.655 1.00 0.00 C ATOM 375 NE2 HIS A 24 -1.024 0.379 5.588 1.00 0.00 N ATOM 0 H HIS A 24 -4.715 -3.706 3.214 1.00 0.00 H new ATOM 0 HA HIS A 24 -5.276 -1.903 5.393 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -3.311 -3.164 5.545 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -2.823 -2.789 3.904 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -3.527 -0.792 7.126 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -0.907 -0.861 3.839 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -1.827 1.085 7.489 1.00 0.00 H new ATOM 383 N MET A 25 -4.669 -0.735 2.379 1.00 0.00 N ATOM 384 CA MET A 25 -4.878 0.419 1.485 1.00 0.00 C ATOM 385 C MET A 25 -6.319 0.956 1.441 1.00 0.00 C ATOM 386 O MET A 25 -6.528 2.143 1.184 1.00 0.00 O ATOM 387 CB MET A 25 -4.379 0.110 0.073 1.00 0.00 C ATOM 388 CG MET A 25 -3.156 0.977 -0.237 1.00 0.00 C ATOM 389 SD MET A 25 -3.530 2.769 -0.169 1.00 0.00 S ATOM 390 CE MET A 25 -1.897 3.435 0.062 1.00 0.00 C ATOM 0 H MET A 25 -4.359 -1.577 1.894 1.00 0.00 H new ATOM 0 HA MET A 25 -4.285 1.223 1.922 1.00 0.00 H new ATOM 0 HB2 MET A 25 -4.120 -0.946 -0.010 1.00 0.00 H new ATOM 0 HB3 MET A 25 -5.168 0.303 -0.654 1.00 0.00 H new ATOM 0 HG2 MET A 25 -2.363 0.748 0.474 1.00 0.00 H new ATOM 0 HG3 MET A 25 -2.778 0.725 -1.228 1.00 0.00 H new ATOM 0 HE1 MET A 25 -1.953 4.522 0.123 1.00 0.00 H new ATOM 0 HE2 MET A 25 -1.471 3.041 0.984 1.00 0.00 H new ATOM 0 HE3 MET A 25 -1.266 3.151 -0.780 1.00 0.00 H new ATOM 400 N ASN A 26 -7.277 0.064 1.691 1.00 0.00 N ATOM 401 CA ASN A 26 -8.708 0.411 1.828 1.00 0.00 C ATOM 402 C ASN A 26 -8.957 1.378 3.004 1.00 0.00 C ATOM 403 O ASN A 26 -9.589 2.410 2.799 1.00 0.00 O ATOM 404 CB ASN A 26 -9.519 -0.882 1.983 1.00 0.00 C ATOM 405 CG ASN A 26 -11.032 -0.657 2.043 1.00 0.00 C ATOM 406 OD1 ASN A 26 -11.613 -0.377 3.080 1.00 0.00 O ATOM 407 ND2 ASN A 26 -11.706 -0.822 0.927 1.00 0.00 N ATOM 0 H ASN A 26 -7.089 -0.932 1.807 1.00 0.00 H new ATOM 0 HA ASN A 26 -9.032 0.936 0.930 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -9.292 -1.545 1.148 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -9.200 -1.393 2.891 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -12.720 -0.716 0.924 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -11.215 -1.056 0.064 1.00 0.00 H new ATOM 414 N VAL A 27 -8.326 1.109 4.152 1.00 0.00 N ATOM 415 CA VAL A 27 -8.417 1.991 5.340 1.00 0.00 C ATOM 416 C VAL A 27 -7.813 3.402 5.138 1.00 0.00 C ATOM 417 O VAL A 27 -8.024 4.285 5.965 1.00 0.00 O ATOM 418 CB VAL A 27 -7.919 1.254 6.607 1.00 0.00 C ATOM 419 CG1 VAL A 27 -6.403 1.277 6.835 1.00 0.00 C ATOM 420 CG2 VAL A 27 -8.671 1.740 7.850 1.00 0.00 C ATOM 0 H VAL A 27 -7.742 0.285 4.292 1.00 0.00 H new ATOM 0 HA VAL A 27 -9.474 2.209 5.495 1.00 0.00 H new ATOM 0 HB VAL A 27 -8.148 0.204 6.423 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -6.164 0.733 7.749 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -5.901 0.806 5.990 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -6.065 2.309 6.929 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -8.304 1.208 8.728 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -8.507 2.810 7.979 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -9.737 1.548 7.728 1.00 0.00 H new ATOM 430 N HIS A 28 -6.896 3.524 4.173 1.00 0.00 N ATOM 431 CA HIS A 28 -6.353 4.812 3.774 1.00 0.00 C ATOM 432 C HIS A 28 -7.308 5.489 2.789 1.00 0.00 C ATOM 433 O HIS A 28 -8.181 6.254 3.192 1.00 0.00 O ATOM 434 CB HIS A 28 -4.937 4.654 3.214 1.00 0.00 C ATOM 435 CG HIS A 28 -3.939 4.112 4.209 1.00 0.00 C ATOM 436 ND1 HIS A 28 -3.470 4.852 5.280 1.00 0.00 N ATOM 437 CD2 HIS A 28 -3.328 2.894 4.285 1.00 0.00 C ATOM 438 CE1 HIS A 28 -2.615 4.106 5.962 1.00 0.00 C ATOM 439 NE2 HIS A 28 -2.528 2.893 5.344 1.00 0.00 N ATOM 0 H HIS A 28 -6.515 2.733 3.653 1.00 0.00 H new ATOM 0 HA HIS A 28 -6.267 5.460 4.646 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -4.971 3.989 2.351 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -4.589 5.623 2.857 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -3.738 5.810 5.506 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -3.471 2.071 3.600 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -2.080 4.405 6.851 1.00 0.00 H new