USER MOD reduce.3.24.130724 H: found=0, std=0, add=173, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 170 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 178:sc= 0.181 USER MOD Set 1.2: A 11 CYS SG : rot 164:sc= -0.378 USER MOD Set 1.3: A 24 HIS :FLIP no HD1:sc= -1.29 F(o=-5.2!,f=-4.6) USER MOD Set 1.4: A 28 HIS :FLIP no HE2:sc= -3.13 F(o=-9.5!,f=-4.6) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot -49:sc= 0.764 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 21:sc= 0.413 USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN : amide:sc= -0.0544 X(o=-0.054,f=0) USER MOD ----------------------------------------------------------------- ATOM 94 N TYR A 6 8.901 -7.140 -3.179 1.00 0.00 N ATOM 95 CA TYR A 6 8.579 -5.950 -3.993 1.00 0.00 C ATOM 96 C TYR A 6 8.415 -4.695 -3.121 1.00 0.00 C ATOM 97 O TYR A 6 7.887 -4.741 -2.011 1.00 0.00 O ATOM 98 CB TYR A 6 7.288 -6.194 -4.783 1.00 0.00 C ATOM 99 CG TYR A 6 7.257 -7.545 -5.513 1.00 0.00 C ATOM 100 CD1 TYR A 6 6.778 -8.664 -4.851 1.00 0.00 C ATOM 101 CD2 TYR A 6 7.760 -7.658 -6.798 1.00 0.00 C ATOM 102 CE1 TYR A 6 6.802 -9.905 -5.471 1.00 0.00 C ATOM 103 CE2 TYR A 6 7.811 -8.899 -7.417 1.00 0.00 C ATOM 104 CZ TYR A 6 7.318 -10.024 -6.758 1.00 0.00 C ATOM 105 OH TYR A 6 7.185 -11.188 -7.431 1.00 0.00 O ATOM 0 HA TYR A 6 9.410 -5.782 -4.678 1.00 0.00 H new ATOM 0 HB2 TYR A 6 6.439 -6.140 -4.101 1.00 0.00 H new ATOM 0 HB3 TYR A 6 7.162 -5.394 -5.512 1.00 0.00 H new ATOM 0 HD1 TYR A 6 6.385 -8.570 -3.850 1.00 0.00 H new ATOM 0 HD2 TYR A 6 8.113 -6.780 -7.319 1.00 0.00 H new ATOM 0 HE1 TYR A 6 6.422 -10.775 -4.957 1.00 0.00 H new ATOM 0 HE2 TYR A 6 8.232 -8.993 -8.407 1.00 0.00 H new ATOM 0 HH TYR A 6 7.599 -11.104 -8.315 1.00 0.00 H new ATOM 115 N THR A 7 8.888 -3.587 -3.675 1.00 0.00 N ATOM 116 CA THR A 7 8.924 -2.247 -3.044 1.00 0.00 C ATOM 117 C THR A 7 7.587 -1.519 -3.292 1.00 0.00 C ATOM 118 O THR A 7 6.970 -1.724 -4.335 1.00 0.00 O ATOM 119 CB THR A 7 10.089 -1.472 -3.685 1.00 0.00 C ATOM 120 OG1 THR A 7 11.244 -2.316 -3.742 1.00 0.00 O ATOM 121 CG2 THR A 7 10.454 -0.194 -2.929 1.00 0.00 C ATOM 0 H THR A 7 9.277 -3.583 -4.618 1.00 0.00 H new ATOM 0 HA THR A 7 9.068 -2.323 -1.966 1.00 0.00 H new ATOM 0 HB THR A 7 9.759 -1.178 -4.681 1.00 0.00 H new ATOM 0 HG1 THR A 7 11.987 -1.826 -4.151 1.00 0.00 H new ATOM 0 HG21 THR A 7 11.282 0.303 -3.434 1.00 0.00 H new ATOM 0 HG22 THR A 7 9.592 0.472 -2.903 1.00 0.00 H new ATOM 0 HG23 THR A 7 10.749 -0.446 -1.910 1.00 0.00 H new ATOM 129 N CYS A 8 7.239 -0.563 -2.424 1.00 0.00 N ATOM 130 CA CYS A 8 5.977 0.151 -2.539 1.00 0.00 C ATOM 131 C CYS A 8 6.262 1.541 -3.109 1.00 0.00 C ATOM 132 O CYS A 8 5.361 2.202 -3.622 1.00 0.00 O ATOM 133 CB CYS A 8 5.244 0.222 -1.199 1.00 0.00 C ATOM 134 SG CYS A 8 3.480 -0.209 -1.426 1.00 0.00 S ATOM 0 H CYS A 8 7.818 -0.271 -1.637 1.00 0.00 H new ATOM 0 HA CYS A 8 5.311 -0.387 -3.214 1.00 0.00 H new ATOM 0 HB2 CYS A 8 5.705 -0.462 -0.486 1.00 0.00 H new ATOM 0 HB3 CYS A 8 5.331 1.225 -0.780 1.00 0.00 H new ATOM 0 HG CYS A 8 2.878 -0.192 -0.274 1.00 0.00 H new ATOM 139 N SER A 9 7.544 1.909 -3.213 1.00 0.00 N ATOM 140 CA SER A 9 8.118 3.244 -3.554 1.00 0.00 C ATOM 141 C SER A 9 7.990 4.245 -2.396 1.00 0.00 C ATOM 142 O SER A 9 8.995 4.575 -1.773 1.00 0.00 O ATOM 143 CB SER A 9 7.658 3.866 -4.886 1.00 0.00 C ATOM 144 OG SER A 9 6.379 4.513 -4.817 1.00 0.00 O ATOM 0 H SER A 9 8.285 1.228 -3.048 1.00 0.00 H new ATOM 0 HA SER A 9 9.173 3.022 -3.716 1.00 0.00 H new ATOM 0 HB2 SER A 9 8.403 4.591 -5.213 1.00 0.00 H new ATOM 0 HB3 SER A 9 7.618 3.085 -5.645 1.00 0.00 H new ATOM 0 HG SER A 9 5.731 3.913 -4.392 1.00 0.00 H new ATOM 150 N PHE A 10 6.758 4.404 -1.924 1.00 0.00 N ATOM 151 CA PHE A 10 6.409 5.291 -0.797 1.00 0.00 C ATOM 152 C PHE A 10 7.000 4.861 0.555 1.00 0.00 C ATOM 153 O PHE A 10 7.559 5.712 1.241 1.00 0.00 O ATOM 154 CB PHE A 10 4.902 5.295 -0.673 1.00 0.00 C ATOM 155 CG PHE A 10 4.183 6.639 -0.733 1.00 0.00 C ATOM 156 CD1 PHE A 10 3.965 7.361 0.435 1.00 0.00 C ATOM 157 CD2 PHE A 10 3.498 6.972 -1.894 1.00 0.00 C ATOM 158 CE1 PHE A 10 3.057 8.414 0.439 1.00 0.00 C ATOM 159 CE2 PHE A 10 2.588 8.021 -1.889 1.00 0.00 C ATOM 160 CZ PHE A 10 2.367 8.743 -0.722 1.00 0.00 C ATOM 0 H PHE A 10 5.952 3.915 -2.315 1.00 0.00 H new ATOM 0 HA PHE A 10 6.829 6.272 -1.018 1.00 0.00 H new ATOM 0 HB2 PHE A 10 4.500 4.665 -1.467 1.00 0.00 H new ATOM 0 HB3 PHE A 10 4.643 4.820 0.273 1.00 0.00 H new ATOM 0 HD1 PHE A 10 4.500 7.104 1.337 1.00 0.00 H new ATOM 0 HD2 PHE A 10 3.673 6.414 -2.802 1.00 0.00 H new ATOM 0 HE1 PHE A 10 2.888 8.977 1.345 1.00 0.00 H new ATOM 0 HE2 PHE A 10 2.052 8.276 -2.791 1.00 0.00 H new ATOM 0 HZ PHE A 10 1.660 9.559 -0.717 1.00 0.00 H new ATOM 170 N CYS A 11 6.900 3.576 0.934 1.00 0.00 N ATOM 171 CA CYS A 11 7.567 3.149 2.154 1.00 0.00 C ATOM 172 C CYS A 11 8.912 2.528 1.774 1.00 0.00 C ATOM 173 O CYS A 11 9.673 2.108 2.644 1.00 0.00 O ATOM 174 CB CYS A 11 6.700 2.183 2.963 1.00 0.00 C ATOM 175 SG CYS A 11 6.372 0.670 1.988 1.00 0.00 S ATOM 0 H CYS A 11 6.386 2.851 0.433 1.00 0.00 H new ATOM 0 HA CYS A 11 7.736 4.010 2.800 1.00 0.00 H new ATOM 0 HB2 CYS A 11 7.203 1.923 3.895 1.00 0.00 H new ATOM 0 HB3 CYS A 11 5.759 2.664 3.232 1.00 0.00 H new ATOM 0 HG CYS A 11 5.935 -0.268 2.776 1.00 0.00 H new ATOM 180 N LYS A 12 9.324 2.613 0.504 1.00 0.00 N ATOM 181 CA LYS A 12 10.497 1.905 -0.070 1.00 0.00 C ATOM 182 C LYS A 12 10.808 0.487 0.486 1.00 0.00 C ATOM 183 O LYS A 12 11.827 -0.109 0.145 1.00 0.00 O ATOM 184 CB LYS A 12 11.727 2.834 -0.019 1.00 0.00 C ATOM 185 CG LYS A 12 12.371 2.925 1.370 1.00 0.00 C ATOM 186 CD LYS A 12 13.442 4.004 1.505 1.00 0.00 C ATOM 187 CE LYS A 12 14.219 3.738 2.796 1.00 0.00 C ATOM 188 NZ LYS A 12 14.903 4.937 3.297 1.00 0.00 N ATOM 0 H LYS A 12 8.841 3.193 -0.183 1.00 0.00 H new ATOM 0 HA LYS A 12 10.221 1.684 -1.101 1.00 0.00 H new ATOM 0 HB2 LYS A 12 12.470 2.478 -0.732 1.00 0.00 H new ATOM 0 HB3 LYS A 12 11.431 3.833 -0.339 1.00 0.00 H new ATOM 0 HG2 LYS A 12 11.590 3.113 2.106 1.00 0.00 H new ATOM 0 HG3 LYS A 12 12.814 1.960 1.615 1.00 0.00 H new ATOM 0 HD2 LYS A 12 14.112 3.985 0.646 1.00 0.00 H new ATOM 0 HD3 LYS A 12 12.985 4.993 1.532 1.00 0.00 H new ATOM 0 HE2 LYS A 12 13.534 3.369 3.559 1.00 0.00 H new ATOM 0 HE3 LYS A 12 14.953 2.952 2.619 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 15.414 4.705 4.172 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 15.577 5.276 2.582 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 14.202 5.680 3.492 1.00 0.00 H new ATOM 202 N ARG A 13 9.799 -0.134 1.095 1.00 0.00 N ATOM 203 CA ARG A 13 9.953 -1.401 1.827 1.00 0.00 C ATOM 204 C ARG A 13 9.600 -2.574 0.908 1.00 0.00 C ATOM 205 O ARG A 13 8.657 -2.516 0.119 1.00 0.00 O ATOM 206 CB ARG A 13 9.035 -1.431 3.055 1.00 0.00 C ATOM 207 CG ARG A 13 9.783 -1.962 4.283 1.00 0.00 C ATOM 208 CD ARG A 13 8.896 -2.718 5.283 1.00 0.00 C ATOM 209 NE ARG A 13 7.831 -1.900 5.899 1.00 0.00 N ATOM 210 CZ ARG A 13 7.888 -1.244 7.063 1.00 0.00 C ATOM 211 NH1 ARG A 13 9.021 -1.066 7.730 1.00 0.00 N ATOM 212 NH2 ARG A 13 6.808 -0.637 7.532 1.00 0.00 N ATOM 0 H ARG A 13 8.844 0.226 1.097 1.00 0.00 H new ATOM 0 HA ARG A 13 10.989 -1.485 2.156 1.00 0.00 H new ATOM 0 HB2 ARG A 13 8.660 -0.428 3.258 1.00 0.00 H new ATOM 0 HB3 ARG A 13 8.169 -2.060 2.851 1.00 0.00 H new ATOM 0 HG2 ARG A 13 10.581 -2.625 3.949 1.00 0.00 H new ATOM 0 HG3 ARG A 13 10.257 -1.125 4.796 1.00 0.00 H new ATOM 0 HD2 ARG A 13 8.437 -3.565 4.774 1.00 0.00 H new ATOM 0 HD3 ARG A 13 9.527 -3.125 6.073 1.00 0.00 H new ATOM 0 HE ARG A 13 6.956 -1.828 5.379 1.00 0.00 H new ATOM 0 HH11 ARG A 13 9.895 -1.436 7.358 1.00 0.00 H new ATOM 0 HH12 ARG A 13 9.018 -0.559 8.615 1.00 0.00 H new ATOM 0 HH21 ARG A 13 5.935 -0.671 7.006 1.00 0.00 H new ATOM 0 HH22 ARG A 13 6.849 -0.136 8.420 1.00 0.00 H new ATOM 226 N GLU A 14 10.455 -3.579 1.006 1.00 0.00 N ATOM 227 CA GLU A 14 10.313 -4.839 0.252 1.00 0.00 C ATOM 228 C GLU A 14 9.362 -5.799 0.987 1.00 0.00 C ATOM 229 O GLU A 14 9.592 -6.166 2.137 1.00 0.00 O ATOM 230 CB GLU A 14 11.660 -5.534 0.033 1.00 0.00 C ATOM 231 CG GLU A 14 12.648 -4.784 -0.867 1.00 0.00 C ATOM 232 CD GLU A 14 13.555 -3.859 -0.053 1.00 0.00 C ATOM 233 OE1 GLU A 14 14.543 -4.388 0.507 1.00 0.00 O ATOM 234 OE2 GLU A 14 13.226 -2.661 0.012 1.00 0.00 O ATOM 0 H GLU A 14 11.276 -3.555 1.611 1.00 0.00 H new ATOM 0 HA GLU A 14 9.901 -4.581 -0.723 1.00 0.00 H new ATOM 0 HB2 GLU A 14 12.129 -5.695 1.004 1.00 0.00 H new ATOM 0 HB3 GLU A 14 11.476 -6.518 -0.399 1.00 0.00 H new ATOM 0 HG2 GLU A 14 13.257 -5.501 -1.417 1.00 0.00 H new ATOM 0 HG3 GLU A 14 12.099 -4.200 -1.605 1.00 0.00 H new ATOM 241 N PHE A 15 8.301 -6.161 0.286 1.00 0.00 N ATOM 242 CA PHE A 15 7.279 -7.098 0.798 1.00 0.00 C ATOM 243 C PHE A 15 7.204 -8.390 -0.034 1.00 0.00 C ATOM 244 O PHE A 15 7.144 -8.345 -1.261 1.00 0.00 O ATOM 245 CB PHE A 15 5.902 -6.444 0.751 1.00 0.00 C ATOM 246 CG PHE A 15 5.763 -5.126 1.512 1.00 0.00 C ATOM 247 CD1 PHE A 15 5.450 -5.163 2.862 1.00 0.00 C ATOM 248 CD2 PHE A 15 5.768 -3.915 0.828 1.00 0.00 C ATOM 249 CE1 PHE A 15 5.146 -3.990 3.537 1.00 0.00 C ATOM 250 CE2 PHE A 15 5.446 -2.743 1.499 1.00 0.00 C ATOM 251 CZ PHE A 15 5.151 -2.779 2.856 1.00 0.00 C ATOM 0 H PHE A 15 8.111 -5.821 -0.657 1.00 0.00 H new ATOM 0 HA PHE A 15 7.568 -7.346 1.819 1.00 0.00 H new ATOM 0 HB2 PHE A 15 5.640 -6.268 -0.292 1.00 0.00 H new ATOM 0 HB3 PHE A 15 5.172 -7.149 1.148 1.00 0.00 H new ATOM 0 HD1 PHE A 15 5.443 -6.106 3.389 1.00 0.00 H new ATOM 0 HD2 PHE A 15 6.021 -3.886 -0.221 1.00 0.00 H new ATOM 0 HE1 PHE A 15 4.906 -4.018 4.590 1.00 0.00 H new ATOM 0 HE2 PHE A 15 5.425 -1.804 0.966 1.00 0.00 H new ATOM 0 HZ PHE A 15 4.925 -1.864 3.383 1.00 0.00 H new ATOM 261 N ARG A 16 6.948 -9.478 0.684 1.00 0.00 N ATOM 262 CA ARG A 16 6.818 -10.843 0.115 1.00 0.00 C ATOM 263 C ARG A 16 5.394 -11.166 -0.401 1.00 0.00 C ATOM 264 O ARG A 16 4.831 -12.238 -0.181 1.00 0.00 O ATOM 265 CB ARG A 16 7.253 -11.848 1.184 1.00 0.00 C ATOM 266 CG ARG A 16 8.282 -12.827 0.617 1.00 0.00 C ATOM 267 CD ARG A 16 8.502 -14.033 1.539 1.00 0.00 C ATOM 268 NE ARG A 16 7.444 -15.054 1.388 1.00 0.00 N ATOM 269 CZ ARG A 16 7.275 -15.894 0.359 1.00 0.00 C ATOM 270 NH1 ARG A 16 7.993 -15.811 -0.753 1.00 0.00 N ATOM 271 NH2 ARG A 16 6.311 -16.802 0.393 1.00 0.00 N ATOM 0 H ARG A 16 6.820 -9.451 1.696 1.00 0.00 H new ATOM 0 HA ARG A 16 7.460 -10.907 -0.763 1.00 0.00 H new ATOM 0 HB2 ARG A 16 7.678 -11.319 2.037 1.00 0.00 H new ATOM 0 HB3 ARG A 16 6.385 -12.396 1.550 1.00 0.00 H new ATOM 0 HG2 ARG A 16 7.950 -13.175 -0.361 1.00 0.00 H new ATOM 0 HG3 ARG A 16 9.229 -12.309 0.466 1.00 0.00 H new ATOM 0 HD2 ARG A 16 9.471 -14.482 1.321 1.00 0.00 H new ATOM 0 HD3 ARG A 16 8.533 -13.695 2.575 1.00 0.00 H new ATOM 0 HE ARG A 16 6.770 -15.127 2.150 1.00 0.00 H new ATOM 0 HH11 ARG A 16 8.705 -15.087 -0.847 1.00 0.00 H new ATOM 0 HH12 ARG A 16 7.833 -16.471 -1.514 1.00 0.00 H new ATOM 0 HH21 ARG A 16 5.696 -16.862 1.204 1.00 0.00 H new ATOM 0 HH22 ARG A 16 6.184 -17.441 -0.392 1.00 0.00 H new ATOM 285 N SER A 17 4.767 -10.161 -1.001 1.00 0.00 N ATOM 286 CA SER A 17 3.387 -10.258 -1.532 1.00 0.00 C ATOM 287 C SER A 17 3.174 -9.355 -2.756 1.00 0.00 C ATOM 288 O SER A 17 4.089 -8.654 -3.178 1.00 0.00 O ATOM 289 CB SER A 17 2.375 -9.914 -0.435 1.00 0.00 C ATOM 290 OG SER A 17 2.179 -11.044 0.415 1.00 0.00 O ATOM 0 H SER A 17 5.193 -9.245 -1.140 1.00 0.00 H new ATOM 0 HA SER A 17 3.232 -11.287 -1.857 1.00 0.00 H new ATOM 0 HB2 SER A 17 2.732 -9.066 0.149 1.00 0.00 H new ATOM 0 HB3 SER A 17 1.427 -9.616 -0.883 1.00 0.00 H new ATOM 0 HG SER A 17 2.943 -11.652 0.332 1.00 0.00 H new ATOM 296 N ALA A 18 1.975 -9.433 -3.323 1.00 0.00 N ATOM 297 CA ALA A 18 1.555 -8.563 -4.445 1.00 0.00 C ATOM 298 C ALA A 18 0.284 -7.752 -4.124 1.00 0.00 C ATOM 299 O ALA A 18 0.348 -6.539 -3.943 1.00 0.00 O ATOM 300 CB ALA A 18 1.401 -9.392 -5.723 1.00 0.00 C ATOM 0 H ALA A 18 1.259 -10.096 -3.027 1.00 0.00 H new ATOM 0 HA ALA A 18 2.341 -7.825 -4.606 1.00 0.00 H new ATOM 0 HB1 ALA A 18 1.092 -8.743 -6.542 1.00 0.00 H new ATOM 0 HB2 ALA A 18 2.354 -9.860 -5.970 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.647 -10.164 -5.567 1.00 0.00 H new ATOM 306 N GLN A 19 -0.832 -8.450 -3.910 1.00 0.00 N ATOM 307 CA GLN A 19 -2.126 -7.821 -3.552 1.00 0.00 C ATOM 308 C GLN A 19 -2.114 -7.009 -2.246 1.00 0.00 C ATOM 309 O GLN A 19 -2.614 -5.885 -2.230 1.00 0.00 O ATOM 310 CB GLN A 19 -3.237 -8.869 -3.549 1.00 0.00 C ATOM 311 CG GLN A 19 -3.599 -9.218 -4.995 1.00 0.00 C ATOM 312 CD GLN A 19 -4.317 -10.562 -5.096 1.00 0.00 C ATOM 313 OE1 GLN A 19 -3.729 -11.616 -4.911 1.00 0.00 O ATOM 314 NE2 GLN A 19 -5.598 -10.545 -5.386 1.00 0.00 N ATOM 0 H GLN A 19 -0.876 -9.467 -3.977 1.00 0.00 H new ATOM 0 HA GLN A 19 -2.321 -7.080 -4.327 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -2.910 -9.762 -3.017 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -4.113 -8.488 -3.024 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -4.235 -8.435 -5.409 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -2.692 -9.245 -5.599 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -6.075 -9.656 -5.538 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -6.116 -11.421 -5.459 1.00 0.00 H new ATOM 323 N ALA A 20 -1.360 -7.503 -1.261 1.00 0.00 N ATOM 324 CA ALA A 20 -1.082 -6.754 -0.018 1.00 0.00 C ATOM 325 C ALA A 20 -0.462 -5.370 -0.294 1.00 0.00 C ATOM 326 O ALA A 20 -0.972 -4.392 0.227 1.00 0.00 O ATOM 327 CB ALA A 20 -0.170 -7.562 0.906 1.00 0.00 C ATOM 0 H ALA A 20 -0.925 -8.425 -1.295 1.00 0.00 H new ATOM 0 HA ALA A 20 -2.041 -6.591 0.474 1.00 0.00 H new ATOM 0 HB1 ALA A 20 0.023 -6.993 1.816 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -0.655 -8.504 1.163 1.00 0.00 H new ATOM 0 HB3 ALA A 20 0.773 -7.766 0.399 1.00 0.00 H new ATOM 333 N LEU A 21 0.358 -5.288 -1.341 1.00 0.00 N ATOM 334 CA LEU A 21 1.075 -4.062 -1.756 1.00 0.00 C ATOM 335 C LEU A 21 0.201 -3.092 -2.555 1.00 0.00 C ATOM 336 O LEU A 21 0.246 -1.904 -2.275 1.00 0.00 O ATOM 337 CB LEU A 21 2.304 -4.364 -2.612 1.00 0.00 C ATOM 338 CG LEU A 21 3.490 -4.915 -1.826 1.00 0.00 C ATOM 339 CD1 LEU A 21 3.228 -6.336 -1.332 1.00 0.00 C ATOM 340 CD2 LEU A 21 4.721 -4.880 -2.723 1.00 0.00 C ATOM 0 H LEU A 21 0.553 -6.086 -1.945 1.00 0.00 H new ATOM 0 HA LEU A 21 1.370 -3.601 -0.814 1.00 0.00 H new ATOM 0 HB2 LEU A 21 2.028 -5.082 -3.384 1.00 0.00 H new ATOM 0 HB3 LEU A 21 2.612 -3.451 -3.121 1.00 0.00 H new ATOM 0 HG LEU A 21 3.649 -4.297 -0.943 1.00 0.00 H new ATOM 0 HD11 LEU A 21 4.095 -6.694 -0.777 1.00 0.00 H new ATOM 0 HD12 LEU A 21 2.354 -6.340 -0.681 1.00 0.00 H new ATOM 0 HD13 LEU A 21 3.048 -6.990 -2.185 1.00 0.00 H new ATOM 0 HD21 LEU A 21 5.580 -5.271 -2.177 1.00 0.00 H new ATOM 0 HD22 LEU A 21 4.544 -5.492 -3.608 1.00 0.00 H new ATOM 0 HD23 LEU A 21 4.921 -3.852 -3.027 1.00 0.00 H new ATOM 352 N GLY A 22 -0.568 -3.616 -3.520 1.00 0.00 N ATOM 353 CA GLY A 22 -1.561 -2.808 -4.270 1.00 0.00 C ATOM 354 C GLY A 22 -2.489 -2.043 -3.305 1.00 0.00 C ATOM 355 O GLY A 22 -2.460 -0.815 -3.252 1.00 0.00 O ATOM 0 H GLY A 22 -0.527 -4.595 -3.805 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -1.045 -2.102 -4.921 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -2.154 -3.458 -4.913 1.00 0.00 H new ATOM 359 N GLY A 23 -3.054 -2.823 -2.375 1.00 0.00 N ATOM 360 CA GLY A 23 -3.876 -2.285 -1.268 1.00 0.00 C ATOM 361 C GLY A 23 -3.087 -1.372 -0.311 1.00 0.00 C ATOM 362 O GLY A 23 -3.561 -0.297 0.050 1.00 0.00 O ATOM 0 H GLY A 23 -2.959 -3.839 -2.362 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.713 -1.725 -1.685 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.298 -3.115 -0.702 1.00 0.00 H new ATOM 366 N HIS A 24 -1.840 -1.751 -0.019 1.00 0.00 N ATOM 367 CA HIS A 24 -1.040 -1.065 0.980 1.00 0.00 C ATOM 368 C HIS A 24 -0.581 0.287 0.428 1.00 0.00 C ATOM 369 O HIS A 24 -0.445 1.253 1.178 1.00 0.00 O ATOM 370 CB HIS A 24 0.125 -1.942 1.443 1.00 0.00 C ATOM 371 CG HIS A 24 1.200 -1.193 2.190 1.00 0.00 C ATOM 372 ND1 HIS A 24 1.955 -0.116 1.824 1.00 0.00 N flip ATOM 373 CD2 HIS A 24 1.602 -1.534 3.470 1.00 0.00 C flip ATOM 374 CE1 HIS A 24 2.771 0.185 2.826 1.00 0.00 C flip ATOM 375 NE2 HIS A 24 2.554 -0.694 3.848 1.00 0.00 N flip ATOM 0 H HIS A 24 -1.367 -2.535 -0.468 1.00 0.00 H new ATOM 0 HA HIS A 24 -1.646 -0.872 1.865 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -0.263 -2.734 2.083 1.00 0.00 H new ATOM 0 HB3 HIS A 24 0.571 -2.425 0.573 1.00 0.00 H new ATOM 0 HD2 HIS A 24 1.206 -2.347 4.060 1.00 0.00 H new ATOM 0 HE1 HIS A 24 3.489 0.992 2.832 1.00 0.00 H new ATOM 0 HE2 HIS A 24 3.040 -0.702 4.745 1.00 0.00 H new ATOM 383 N MET A 25 -0.256 0.320 -0.866 1.00 0.00 N ATOM 384 CA MET A 25 0.080 1.543 -1.616 1.00 0.00 C ATOM 385 C MET A 25 -1.127 2.486 -1.725 1.00 0.00 C ATOM 386 O MET A 25 -0.983 3.687 -1.519 1.00 0.00 O ATOM 387 CB MET A 25 0.615 1.194 -3.008 1.00 0.00 C ATOM 388 CG MET A 25 1.641 2.237 -3.460 1.00 0.00 C ATOM 389 SD MET A 25 2.437 1.862 -5.063 1.00 0.00 S ATOM 390 CE MET A 25 1.330 2.724 -6.158 1.00 0.00 C ATOM 0 H MET A 25 -0.217 -0.522 -1.440 1.00 0.00 H new ATOM 0 HA MET A 25 0.861 2.064 -1.063 1.00 0.00 H new ATOM 0 HB2 MET A 25 1.074 0.206 -2.991 1.00 0.00 H new ATOM 0 HB3 MET A 25 -0.208 1.151 -3.721 1.00 0.00 H new ATOM 0 HG2 MET A 25 1.149 3.207 -3.530 1.00 0.00 H new ATOM 0 HG3 MET A 25 2.413 2.325 -2.696 1.00 0.00 H new ATOM 0 HE1 MET A 25 1.667 2.601 -7.187 1.00 0.00 H new ATOM 0 HE2 MET A 25 0.325 2.316 -6.054 1.00 0.00 H new ATOM 0 HE3 MET A 25 1.319 3.784 -5.904 1.00 0.00 H new ATOM 400 N ASN A 26 -2.318 1.917 -1.916 1.00 0.00 N ATOM 401 CA ASN A 26 -3.577 2.686 -1.850 1.00 0.00 C ATOM 402 C ASN A 26 -3.805 3.311 -0.458 1.00 0.00 C ATOM 403 O ASN A 26 -4.467 4.338 -0.356 1.00 0.00 O ATOM 404 CB ASN A 26 -4.773 1.809 -2.239 1.00 0.00 C ATOM 405 CG ASN A 26 -6.005 2.642 -2.621 1.00 0.00 C ATOM 406 OD1 ASN A 26 -6.263 2.937 -3.778 1.00 0.00 O ATOM 407 ND2 ASN A 26 -6.758 3.099 -1.645 1.00 0.00 N ATOM 0 H ASN A 26 -2.445 0.925 -2.118 1.00 0.00 H new ATOM 0 HA ASN A 26 -3.488 3.502 -2.567 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -4.495 1.170 -3.077 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -5.025 1.152 -1.407 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -7.556 3.699 -1.855 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -6.544 2.854 -0.678 1.00 0.00 H new ATOM 414 N VAL A 27 -3.359 2.659 0.618 1.00 0.00 N ATOM 415 CA VAL A 27 -3.450 3.263 1.967 1.00 0.00 C ATOM 416 C VAL A 27 -2.542 4.500 2.177 1.00 0.00 C ATOM 417 O VAL A 27 -2.701 5.208 3.172 1.00 0.00 O ATOM 418 CB VAL A 27 -3.367 2.190 3.078 1.00 0.00 C ATOM 419 CG1 VAL A 27 -1.975 1.922 3.664 1.00 0.00 C ATOM 420 CG2 VAL A 27 -4.367 2.518 4.189 1.00 0.00 C ATOM 0 H VAL A 27 -2.938 1.730 0.594 1.00 0.00 H new ATOM 0 HA VAL A 27 -4.448 3.694 2.048 1.00 0.00 H new ATOM 0 HB VAL A 27 -3.623 1.254 2.581 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -2.046 1.152 4.432 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -1.306 1.585 2.872 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -1.583 2.839 4.104 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -4.305 1.760 4.970 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -4.133 3.495 4.613 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -5.376 2.534 3.777 1.00 0.00 H new ATOM 430 N HIS A 28 -1.562 4.702 1.287 1.00 0.00 N ATOM 431 CA HIS A 28 -0.611 5.796 1.377 1.00 0.00 C ATOM 432 C HIS A 28 -1.351 7.131 1.262 1.00 0.00 C ATOM 433 O HIS A 28 -1.635 7.594 0.158 1.00 0.00 O ATOM 434 CB HIS A 28 0.496 5.641 0.332 1.00 0.00 C ATOM 435 CG HIS A 28 1.447 4.502 0.612 1.00 0.00 C ATOM 436 ND1 HIS A 28 2.213 3.752 -0.232 1.00 0.00 N flip ATOM 437 CD2 HIS A 28 1.691 4.024 1.889 1.00 0.00 C flip ATOM 438 CE1 HIS A 28 2.888 2.865 0.489 1.00 0.00 C flip ATOM 439 NE2 HIS A 28 2.565 3.033 1.804 1.00 0.00 N flip ATOM 0 H HIS A 28 -1.413 4.099 0.478 1.00 0.00 H new ATOM 0 HA HIS A 28 -0.119 5.775 2.349 1.00 0.00 H new ATOM 0 HB2 HIS A 28 0.040 5.488 -0.646 1.00 0.00 H new ATOM 0 HB3 HIS A 28 1.063 6.570 0.278 1.00 0.00 H new ATOM 0 HD1 HIS A 28 2.259 3.855 -1.246 1.00 0.00 H new ATOM 0 HD2 HIS A 28 1.244 4.396 2.799 1.00 0.00 H new ATOM 0 HE1 HIS A 28 3.579 2.132 0.099 1.00 0.00 H new