USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 193 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 11 CYS SG : rot -147:sc= 0.359 USER MOD Set 1.2: A 14 CYS SG : rot -144:sc= 0.582 USER MOD Set 1.3: A 27 HIS : no HE2:sc= -5.48! X(o=-4.5!,f=-4.4) USER MOD Set 1.4: A 32 HIS : no HD1:sc= 0.0274 K(o=-4.5,f=-6.8) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0.0188 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= -0.866 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 158:sc= -0.0041 (180deg=-0.441) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=-0.1) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 111 N LYS A 9 -5.932 2.531 -1.626 1.00 0.00 N ATOM 112 CA LYS A 9 -4.773 2.399 -0.752 1.00 0.00 C ATOM 113 C LYS A 9 -5.083 1.468 0.416 1.00 0.00 C ATOM 114 O LYS A 9 -4.772 1.771 1.567 1.00 0.00 O ATOM 115 CB LYS A 9 -4.345 3.771 -0.226 1.00 0.00 C ATOM 116 CG LYS A 9 -4.193 4.825 -1.310 1.00 0.00 C ATOM 117 CD LYS A 9 -3.928 6.200 -0.715 1.00 0.00 C ATOM 118 CE LYS A 9 -4.685 7.289 -1.460 1.00 0.00 C ATOM 119 NZ LYS A 9 -5.453 8.166 -0.533 1.00 0.00 N ATOM 0 HA LYS A 9 -3.956 1.970 -1.332 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -5.079 4.116 0.502 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -3.397 3.667 0.302 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -3.373 4.550 -1.974 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -5.098 4.858 -1.917 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -4.222 6.205 0.335 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -2.859 6.411 -0.748 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -3.981 7.894 -2.032 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -5.368 6.832 -2.176 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -5.954 8.895 -1.080 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -6.142 7.594 -0.005 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -4.799 8.623 0.134 1.00 0.00 H new ATOM 133 N TYR A 10 -5.702 0.334 0.110 1.00 0.00 N ATOM 134 CA TYR A 10 -6.060 -0.647 1.130 1.00 0.00 C ATOM 135 C TYR A 10 -6.171 -2.038 0.520 1.00 0.00 C ATOM 136 O TYR A 10 -6.835 -2.225 -0.500 1.00 0.00 O ATOM 137 CB TYR A 10 -7.386 -0.261 1.791 1.00 0.00 C ATOM 138 CG TYR A 10 -7.736 -1.104 2.997 1.00 0.00 C ATOM 139 CD1 TYR A 10 -8.049 -2.451 2.862 1.00 0.00 C ATOM 140 CD2 TYR A 10 -7.753 -0.551 4.271 1.00 0.00 C ATOM 141 CE1 TYR A 10 -8.370 -3.222 3.964 1.00 0.00 C ATOM 142 CE2 TYR A 10 -8.072 -1.316 5.377 1.00 0.00 C ATOM 143 CZ TYR A 10 -8.379 -2.651 5.218 1.00 0.00 C ATOM 144 OH TYR A 10 -8.698 -3.416 6.316 1.00 0.00 O ATOM 0 H TYR A 10 -5.968 0.070 -0.839 1.00 0.00 H new ATOM 0 HA TYR A 10 -5.275 -0.659 1.886 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -7.340 0.786 2.092 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -8.186 -0.346 1.056 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -8.041 -2.903 1.881 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -7.513 0.494 4.400 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -8.613 -4.267 3.842 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -8.081 -0.871 6.361 1.00 0.00 H new ATOM 0 HH TYR A 10 -8.657 -2.862 7.124 1.00 0.00 H new ATOM 154 N CYS A 11 -5.520 -3.013 1.146 1.00 0.00 N ATOM 155 CA CYS A 11 -5.560 -4.384 0.647 1.00 0.00 C ATOM 156 C CYS A 11 -6.584 -5.216 1.405 1.00 0.00 C ATOM 157 O CYS A 11 -6.497 -5.374 2.622 1.00 0.00 O ATOM 158 CB CYS A 11 -4.185 -5.048 0.746 1.00 0.00 C ATOM 159 SG CYS A 11 -3.963 -6.451 -0.395 1.00 0.00 S ATOM 0 H CYS A 11 -4.964 -2.883 1.991 1.00 0.00 H new ATOM 0 HA CYS A 11 -5.853 -4.336 -0.402 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.416 -4.302 0.544 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -4.032 -5.395 1.768 1.00 0.00 H new ATOM 0 HG CYS A 11 -3.197 -7.343 0.158 1.00 0.00 H new ATOM 164 N SER A 12 -7.545 -5.758 0.669 1.00 0.00 N ATOM 165 CA SER A 12 -8.583 -6.590 1.261 1.00 0.00 C ATOM 166 C SER A 12 -8.056 -8.001 1.506 1.00 0.00 C ATOM 167 O SER A 12 -8.564 -8.725 2.362 1.00 0.00 O ATOM 168 CB SER A 12 -9.811 -6.642 0.350 1.00 0.00 C ATOM 169 OG SER A 12 -9.886 -5.487 -0.469 1.00 0.00 O ATOM 0 H SER A 12 -7.627 -5.636 -0.340 1.00 0.00 H new ATOM 0 HA SER A 12 -8.873 -6.151 2.216 1.00 0.00 H new ATOM 0 HB2 SER A 12 -9.766 -7.533 -0.276 1.00 0.00 H new ATOM 0 HB3 SER A 12 -10.714 -6.722 0.955 1.00 0.00 H new ATOM 0 HG SER A 12 -10.678 -5.544 -1.043 1.00 0.00 H new ATOM 175 N THR A 13 -7.030 -8.382 0.748 1.00 0.00 N ATOM 176 CA THR A 13 -6.429 -9.702 0.880 1.00 0.00 C ATOM 177 C THR A 13 -5.504 -9.758 2.092 1.00 0.00 C ATOM 178 O THR A 13 -5.498 -10.742 2.832 1.00 0.00 O ATOM 179 CB THR A 13 -5.650 -10.059 -0.387 1.00 0.00 C ATOM 180 OG1 THR A 13 -6.334 -9.603 -1.540 1.00 0.00 O ATOM 181 CG2 THR A 13 -5.418 -11.546 -0.548 1.00 0.00 C ATOM 0 H THR A 13 -6.599 -7.793 0.036 1.00 0.00 H new ATOM 0 HA THR A 13 -7.230 -10.427 1.022 1.00 0.00 H new ATOM 0 HB THR A 13 -4.683 -9.567 -0.281 1.00 0.00 H new ATOM 0 HG1 THR A 13 -5.820 -9.839 -2.340 1.00 0.00 H new ATOM 0 HG21 THR A 13 -4.860 -11.730 -1.466 1.00 0.00 H new ATOM 0 HG22 THR A 13 -4.849 -11.920 0.303 1.00 0.00 H new ATOM 0 HG23 THR A 13 -6.378 -12.061 -0.597 1.00 0.00 H new ATOM 189 N CYS A 14 -4.722 -8.699 2.292 1.00 0.00 N ATOM 190 CA CYS A 14 -3.797 -8.644 3.420 1.00 0.00 C ATOM 191 C CYS A 14 -4.356 -7.793 4.558 1.00 0.00 C ATOM 192 O CYS A 14 -3.702 -7.613 5.585 1.00 0.00 O ATOM 193 CB CYS A 14 -2.449 -8.084 2.971 1.00 0.00 C ATOM 194 SG CYS A 14 -1.747 -8.918 1.513 1.00 0.00 S ATOM 0 H CYS A 14 -4.710 -7.874 1.692 1.00 0.00 H new ATOM 0 HA CYS A 14 -3.663 -9.661 3.789 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -2.564 -7.023 2.749 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.742 -8.162 3.797 1.00 0.00 H new ATOM 0 HG CYS A 14 -0.454 -8.981 1.630 1.00 0.00 H new ATOM 199 N ASP A 15 -5.566 -7.271 4.372 1.00 0.00 N ATOM 200 CA ASP A 15 -6.204 -6.442 5.385 1.00 0.00 C ATOM 201 C ASP A 15 -5.277 -5.315 5.831 1.00 0.00 C ATOM 202 O ASP A 15 -5.189 -5.002 7.017 1.00 0.00 O ATOM 203 CB ASP A 15 -6.609 -7.297 6.584 1.00 0.00 C ATOM 204 CG ASP A 15 -7.613 -8.371 6.217 1.00 0.00 C ATOM 205 OD1 ASP A 15 -8.795 -8.030 5.999 1.00 0.00 O ATOM 206 OD2 ASP A 15 -7.218 -9.554 6.145 1.00 0.00 O ATOM 0 H ASP A 15 -6.122 -7.409 3.528 1.00 0.00 H new ATOM 0 HA ASP A 15 -7.097 -5.995 4.948 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -5.721 -7.764 7.010 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -7.033 -6.656 7.357 1.00 0.00 H new ATOM 211 N ILE A 16 -4.591 -4.709 4.868 1.00 0.00 N ATOM 212 CA ILE A 16 -3.672 -3.617 5.157 1.00 0.00 C ATOM 213 C ILE A 16 -4.235 -2.293 4.660 1.00 0.00 C ATOM 214 O ILE A 16 -5.136 -2.265 3.822 1.00 0.00 O ATOM 215 CB ILE A 16 -2.291 -3.841 4.507 1.00 0.00 C ATOM 216 CG1 ILE A 16 -1.855 -5.301 4.653 1.00 0.00 C ATOM 217 CG2 ILE A 16 -1.257 -2.914 5.127 1.00 0.00 C ATOM 218 CD1 ILE A 16 -0.681 -5.672 3.773 1.00 0.00 C ATOM 0 H ILE A 16 -4.655 -4.956 3.881 1.00 0.00 H new ATOM 0 HA ILE A 16 -3.551 -3.588 6.240 1.00 0.00 H new ATOM 0 HB ILE A 16 -2.371 -3.612 3.444 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -1.593 -5.491 5.694 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -2.698 -5.949 4.413 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -0.288 -3.084 4.658 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -1.558 -1.878 4.972 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -1.183 -3.115 6.196 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -0.427 -6.720 3.929 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -0.946 -5.514 2.727 1.00 0.00 H new ATOM 0 HD13 ILE A 16 0.176 -5.049 4.028 1.00 0.00 H new ATOM 230 N SER A 17 -3.697 -1.197 5.178 1.00 0.00 N ATOM 231 CA SER A 17 -4.145 0.130 4.782 1.00 0.00 C ATOM 232 C SER A 17 -2.953 1.027 4.470 1.00 0.00 C ATOM 233 O SER A 17 -1.878 0.871 5.050 1.00 0.00 O ATOM 234 CB SER A 17 -4.995 0.757 5.889 1.00 0.00 C ATOM 235 OG SER A 17 -4.652 0.228 7.158 1.00 0.00 O ATOM 0 H SER A 17 -2.950 -1.201 5.873 1.00 0.00 H new ATOM 0 HA SER A 17 -4.753 0.031 3.883 1.00 0.00 H new ATOM 0 HB2 SER A 17 -4.854 1.838 5.892 1.00 0.00 H new ATOM 0 HB3 SER A 17 -6.051 0.574 5.689 1.00 0.00 H new ATOM 0 HG SER A 17 -5.208 0.646 7.848 1.00 0.00 H new ATOM 241 N PHE A 18 -3.144 1.960 3.546 1.00 0.00 N ATOM 242 CA PHE A 18 -2.085 2.870 3.152 1.00 0.00 C ATOM 243 C PHE A 18 -2.618 4.287 2.980 1.00 0.00 C ATOM 244 O PHE A 18 -3.621 4.508 2.302 1.00 0.00 O ATOM 245 CB PHE A 18 -1.452 2.384 1.850 1.00 0.00 C ATOM 246 CG PHE A 18 -0.807 1.032 1.976 1.00 0.00 C ATOM 247 CD1 PHE A 18 0.033 0.748 3.041 1.00 0.00 C ATOM 248 CD2 PHE A 18 -1.048 0.045 1.036 1.00 0.00 C ATOM 249 CE1 PHE A 18 0.621 -0.497 3.164 1.00 0.00 C ATOM 250 CE2 PHE A 18 -0.465 -1.203 1.154 1.00 0.00 C ATOM 251 CZ PHE A 18 0.371 -1.474 2.220 1.00 0.00 C ATOM 0 H PHE A 18 -4.027 2.104 3.056 1.00 0.00 H new ATOM 0 HA PHE A 18 -1.331 2.888 3.939 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -2.217 2.344 1.074 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -0.705 3.107 1.524 1.00 0.00 H new ATOM 0 HD1 PHE A 18 0.230 1.508 3.783 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -1.700 0.252 0.200 1.00 0.00 H new ATOM 0 HE1 PHE A 18 1.275 -0.706 3.997 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -0.663 -1.965 0.414 1.00 0.00 H new ATOM 0 HZ PHE A 18 0.828 -2.448 2.315 1.00 0.00 H new ATOM 261 N ASN A 19 -1.939 5.246 3.598 1.00 0.00 N ATOM 262 CA ASN A 19 -2.342 6.645 3.510 1.00 0.00 C ATOM 263 C ASN A 19 -1.637 7.347 2.349 1.00 0.00 C ATOM 264 O ASN A 19 -1.663 8.573 2.247 1.00 0.00 O ATOM 265 CB ASN A 19 -2.034 7.370 4.822 1.00 0.00 C ATOM 266 CG ASN A 19 -3.185 7.299 5.806 1.00 0.00 C ATOM 267 OD1 ASN A 19 -3.348 6.307 6.517 1.00 0.00 O ATOM 268 ND2 ASN A 19 -3.991 8.353 5.852 1.00 0.00 N ATOM 0 H ASN A 19 -1.107 5.081 4.165 1.00 0.00 H new ATOM 0 HA ASN A 19 -3.416 6.675 3.329 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -1.145 6.933 5.275 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -1.804 8.414 4.611 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -4.783 8.362 6.495 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -3.818 9.154 5.244 1.00 0.00 H new ATOM 275 N TYR A 20 -1.007 6.562 1.478 1.00 0.00 N ATOM 276 CA TYR A 20 -0.298 7.109 0.329 1.00 0.00 C ATOM 277 C TYR A 20 -0.317 6.123 -0.833 1.00 0.00 C ATOM 278 O TYR A 20 0.156 4.994 -0.710 1.00 0.00 O ATOM 279 CB TYR A 20 1.145 7.443 0.708 1.00 0.00 C ATOM 280 CG TYR A 20 1.272 8.651 1.608 1.00 0.00 C ATOM 281 CD1 TYR A 20 0.916 9.916 1.158 1.00 0.00 C ATOM 282 CD2 TYR A 20 1.747 8.527 2.908 1.00 0.00 C ATOM 283 CE1 TYR A 20 1.031 11.023 1.978 1.00 0.00 C ATOM 284 CE2 TYR A 20 1.864 9.628 3.733 1.00 0.00 C ATOM 285 CZ TYR A 20 1.505 10.875 3.263 1.00 0.00 C ATOM 286 OH TYR A 20 1.620 11.974 4.082 1.00 0.00 O ATOM 0 H TYR A 20 -0.974 5.545 1.548 1.00 0.00 H new ATOM 0 HA TYR A 20 -0.804 8.023 0.017 1.00 0.00 H new ATOM 0 HB2 TYR A 20 1.589 6.581 1.206 1.00 0.00 H new ATOM 0 HB3 TYR A 20 1.720 7.617 -0.202 1.00 0.00 H new ATOM 0 HD1 TYR A 20 0.543 10.037 0.151 1.00 0.00 H new ATOM 0 HD2 TYR A 20 2.029 7.553 3.279 1.00 0.00 H new ATOM 0 HE1 TYR A 20 0.750 12.000 1.613 1.00 0.00 H new ATOM 0 HE2 TYR A 20 2.235 9.514 4.741 1.00 0.00 H new ATOM 0 HH TYR A 20 1.968 11.696 4.955 1.00 0.00 H new ATOM 296 N VAL A 21 -0.868 6.558 -1.963 1.00 0.00 N ATOM 297 CA VAL A 21 -0.950 5.713 -3.150 1.00 0.00 C ATOM 298 C VAL A 21 0.395 5.064 -3.459 1.00 0.00 C ATOM 299 O VAL A 21 0.454 3.975 -4.032 1.00 0.00 O ATOM 300 CB VAL A 21 -1.414 6.515 -4.381 1.00 0.00 C ATOM 301 CG1 VAL A 21 -1.671 5.587 -5.559 1.00 0.00 C ATOM 302 CG2 VAL A 21 -2.657 7.328 -4.052 1.00 0.00 C ATOM 0 H VAL A 21 -1.264 7.490 -2.081 1.00 0.00 H new ATOM 0 HA VAL A 21 -1.684 4.937 -2.933 1.00 0.00 H new ATOM 0 HB VAL A 21 -0.619 7.207 -4.661 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.998 6.172 -6.419 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.753 5.055 -5.810 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.446 4.868 -5.294 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -2.970 7.888 -4.934 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.459 6.657 -3.744 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.434 8.022 -3.242 1.00 0.00 H new ATOM 312 N LYS A 22 1.473 5.737 -3.072 1.00 0.00 N ATOM 313 CA LYS A 22 2.817 5.223 -3.303 1.00 0.00 C ATOM 314 C LYS A 22 3.052 3.948 -2.505 1.00 0.00 C ATOM 315 O LYS A 22 3.744 3.038 -2.960 1.00 0.00 O ATOM 316 CB LYS A 22 3.864 6.276 -2.933 1.00 0.00 C ATOM 317 CG LYS A 22 3.905 6.602 -1.449 1.00 0.00 C ATOM 318 CD LYS A 22 4.179 8.078 -1.208 1.00 0.00 C ATOM 319 CE LYS A 22 3.085 8.954 -1.799 1.00 0.00 C ATOM 320 NZ LYS A 22 3.643 10.038 -2.655 1.00 0.00 N ATOM 0 H LYS A 22 1.442 6.639 -2.597 1.00 0.00 H new ATOM 0 HA LYS A 22 2.913 4.990 -4.363 1.00 0.00 H new ATOM 0 HB2 LYS A 22 4.847 5.924 -3.246 1.00 0.00 H new ATOM 0 HB3 LYS A 22 3.660 7.190 -3.491 1.00 0.00 H new ATOM 0 HG2 LYS A 22 2.956 6.328 -0.989 1.00 0.00 H new ATOM 0 HG3 LYS A 22 4.678 6.004 -0.966 1.00 0.00 H new ATOM 0 HD2 LYS A 22 4.256 8.264 -0.137 1.00 0.00 H new ATOM 0 HD3 LYS A 22 5.139 8.347 -1.648 1.00 0.00 H new ATOM 0 HE2 LYS A 22 2.406 8.338 -2.389 1.00 0.00 H new ATOM 0 HE3 LYS A 22 2.497 9.394 -0.993 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 2.865 10.612 -3.039 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 4.271 10.641 -2.086 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 4.183 9.618 -3.439 1.00 0.00 H new ATOM 334 N THR A 23 2.469 3.885 -1.313 1.00 0.00 N ATOM 335 CA THR A 23 2.616 2.714 -0.460 1.00 0.00 C ATOM 336 C THR A 23 1.809 1.548 -1.011 1.00 0.00 C ATOM 337 O THR A 23 2.262 0.403 -0.995 1.00 0.00 O ATOM 338 CB THR A 23 2.181 3.032 0.971 1.00 0.00 C ATOM 339 OG1 THR A 23 2.229 4.426 1.212 1.00 0.00 O ATOM 340 CG2 THR A 23 3.034 2.355 2.021 1.00 0.00 C ATOM 0 H THR A 23 1.893 4.628 -0.918 1.00 0.00 H new ATOM 0 HA THR A 23 3.669 2.432 -0.446 1.00 0.00 H new ATOM 0 HB THR A 23 1.163 2.652 1.054 1.00 0.00 H new ATOM 0 HG1 THR A 23 1.946 4.609 2.132 1.00 0.00 H new ATOM 0 HG21 THR A 23 2.671 2.623 3.013 1.00 0.00 H new ATOM 0 HG22 THR A 23 2.978 1.274 1.894 1.00 0.00 H new ATOM 0 HG23 THR A 23 4.069 2.679 1.913 1.00 0.00 H new ATOM 348 N TYR A 24 0.618 1.849 -1.511 1.00 0.00 N ATOM 349 CA TYR A 24 -0.243 0.825 -2.085 1.00 0.00 C ATOM 350 C TYR A 24 0.398 0.246 -3.335 1.00 0.00 C ATOM 351 O TYR A 24 0.193 -0.921 -3.673 1.00 0.00 O ATOM 352 CB TYR A 24 -1.614 1.411 -2.422 1.00 0.00 C ATOM 353 CG TYR A 24 -2.612 0.383 -2.904 1.00 0.00 C ATOM 354 CD1 TYR A 24 -3.379 -0.346 -2.003 1.00 0.00 C ATOM 355 CD2 TYR A 24 -2.788 0.141 -4.260 1.00 0.00 C ATOM 356 CE1 TYR A 24 -4.292 -1.287 -2.441 1.00 0.00 C ATOM 357 CE2 TYR A 24 -3.699 -0.798 -4.705 1.00 0.00 C ATOM 358 CZ TYR A 24 -4.448 -1.509 -3.793 1.00 0.00 C ATOM 359 OH TYR A 24 -5.356 -2.445 -4.232 1.00 0.00 O ATOM 0 H TYR A 24 0.227 2.791 -1.531 1.00 0.00 H new ATOM 0 HA TYR A 24 -0.374 0.028 -1.353 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -2.015 1.907 -1.538 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -1.494 2.176 -3.189 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -3.260 -0.175 -0.943 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -2.203 0.696 -4.979 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -4.880 -1.846 -1.728 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -3.823 -0.974 -5.763 1.00 0.00 H new ATOM 0 HH TYR A 24 -5.344 -2.478 -5.211 1.00 0.00 H new ATOM 369 N LEU A 25 1.191 1.069 -4.010 1.00 0.00 N ATOM 370 CA LEU A 25 1.884 0.643 -5.217 1.00 0.00 C ATOM 371 C LEU A 25 3.060 -0.249 -4.848 1.00 0.00 C ATOM 372 O LEU A 25 3.288 -1.288 -5.468 1.00 0.00 O ATOM 373 CB LEU A 25 2.372 1.854 -6.013 1.00 0.00 C ATOM 374 CG LEU A 25 1.277 2.627 -6.750 1.00 0.00 C ATOM 375 CD1 LEU A 25 1.846 3.890 -7.378 1.00 0.00 C ATOM 376 CD2 LEU A 25 0.627 1.749 -7.809 1.00 0.00 C ATOM 0 H LEU A 25 1.370 2.036 -3.741 1.00 0.00 H new ATOM 0 HA LEU A 25 1.188 0.080 -5.840 1.00 0.00 H new ATOM 0 HB2 LEU A 25 2.882 2.536 -5.332 1.00 0.00 H new ATOM 0 HB3 LEU A 25 3.111 1.518 -6.740 1.00 0.00 H new ATOM 0 HG LEU A 25 0.514 2.917 -6.028 1.00 0.00 H new ATOM 0 HD11 LEU A 25 1.053 4.427 -7.898 1.00 0.00 H new ATOM 0 HD12 LEU A 25 2.265 4.527 -6.599 1.00 0.00 H new ATOM 0 HD13 LEU A 25 2.629 3.623 -8.088 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -0.150 2.314 -8.324 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.380 1.429 -8.529 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.184 0.874 -7.334 1.00 0.00 H new ATOM 388 N ALA A 26 3.799 0.165 -3.825 1.00 0.00 N ATOM 389 CA ALA A 26 4.948 -0.589 -3.357 1.00 0.00 C ATOM 390 C ALA A 26 4.520 -1.939 -2.794 1.00 0.00 C ATOM 391 O ALA A 26 5.275 -2.910 -2.849 1.00 0.00 O ATOM 392 CB ALA A 26 5.711 0.206 -2.309 1.00 0.00 C ATOM 0 H ALA A 26 3.619 1.023 -3.304 1.00 0.00 H new ATOM 0 HA ALA A 26 5.606 -0.769 -4.207 1.00 0.00 H new ATOM 0 HB1 ALA A 26 6.570 -0.372 -1.968 1.00 0.00 H new ATOM 0 HB2 ALA A 26 6.055 1.145 -2.744 1.00 0.00 H new ATOM 0 HB3 ALA A 26 5.056 0.416 -1.464 1.00 0.00 H new ATOM 398 N HIS A 27 3.304 -1.999 -2.253 1.00 0.00 N ATOM 399 CA HIS A 27 2.791 -3.239 -1.686 1.00 0.00 C ATOM 400 C HIS A 27 2.429 -4.230 -2.788 1.00 0.00 C ATOM 401 O HIS A 27 2.810 -5.398 -2.735 1.00 0.00 O ATOM 402 CB HIS A 27 1.568 -2.969 -0.805 1.00 0.00 C ATOM 403 CG HIS A 27 0.905 -4.221 -0.319 1.00 0.00 C ATOM 404 ND1 HIS A 27 1.398 -5.005 0.699 1.00 0.00 N ATOM 405 CD2 HIS A 27 -0.218 -4.843 -0.759 1.00 0.00 C ATOM 406 CE1 HIS A 27 0.581 -6.057 0.839 1.00 0.00 C ATOM 407 NE2 HIS A 27 -0.415 -6.004 -0.020 1.00 0.00 N ATOM 0 H HIS A 27 2.662 -1.208 -2.197 1.00 0.00 H new ATOM 0 HA HIS A 27 3.578 -3.674 -1.069 1.00 0.00 H new ATOM 0 HB2 HIS A 27 1.871 -2.369 0.053 1.00 0.00 H new ATOM 0 HB3 HIS A 27 0.846 -2.378 -1.368 1.00 0.00 H new ATOM 0 HD1 HIS A 27 2.236 -4.818 1.249 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -0.857 -4.492 -1.556 1.00 0.00 H new ATOM 0 HE1 HIS A 27 0.721 -6.846 1.563 1.00 0.00 H new ATOM 415 N LYS A 28 1.688 -3.761 -3.783 1.00 0.00 N ATOM 416 CA LYS A 28 1.278 -4.613 -4.893 1.00 0.00 C ATOM 417 C LYS A 28 2.465 -4.947 -5.795 1.00 0.00 C ATOM 418 O LYS A 28 2.439 -5.935 -6.528 1.00 0.00 O ATOM 419 CB LYS A 28 0.179 -3.930 -5.709 1.00 0.00 C ATOM 420 CG LYS A 28 -0.879 -4.890 -6.230 1.00 0.00 C ATOM 421 CD LYS A 28 -1.523 -4.370 -7.504 1.00 0.00 C ATOM 422 CE LYS A 28 -2.231 -3.045 -7.270 1.00 0.00 C ATOM 423 NZ LYS A 28 -1.378 -1.884 -7.646 1.00 0.00 N ATOM 0 H LYS A 28 1.359 -2.798 -3.845 1.00 0.00 H new ATOM 0 HA LYS A 28 0.889 -5.543 -4.478 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -0.303 -3.172 -5.091 1.00 0.00 H new ATOM 0 HB3 LYS A 28 0.634 -3.411 -6.553 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -0.427 -5.863 -6.421 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -1.644 -5.038 -5.468 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -0.761 -4.246 -8.273 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -2.237 -5.104 -7.878 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -3.154 -3.020 -7.849 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -2.511 -2.964 -6.220 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -1.980 -1.057 -7.832 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -0.723 -1.668 -6.868 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -0.834 -2.115 -8.502 1.00 0.00 H new ATOM 437 N GLN A 29 3.498 -4.113 -5.739 1.00 0.00 N ATOM 438 CA GLN A 29 4.690 -4.314 -6.556 1.00 0.00 C ATOM 439 C GLN A 29 5.677 -5.271 -5.890 1.00 0.00 C ATOM 440 O GLN A 29 6.476 -5.919 -6.567 1.00 0.00 O ATOM 441 CB GLN A 29 5.375 -2.973 -6.821 1.00 0.00 C ATOM 442 CG GLN A 29 6.319 -2.993 -8.011 1.00 0.00 C ATOM 443 CD GLN A 29 7.587 -2.199 -7.764 1.00 0.00 C ATOM 444 OE1 GLN A 29 8.319 -2.458 -6.809 1.00 0.00 O ATOM 445 NE2 GLN A 29 7.851 -1.224 -8.626 1.00 0.00 N ATOM 0 H GLN A 29 3.534 -3.291 -5.136 1.00 0.00 H new ATOM 0 HA GLN A 29 4.372 -4.759 -7.499 1.00 0.00 H new ATOM 0 HB2 GLN A 29 4.612 -2.212 -6.987 1.00 0.00 H new ATOM 0 HB3 GLN A 29 5.932 -2.678 -5.932 1.00 0.00 H new ATOM 0 HG2 GLN A 29 6.581 -4.025 -8.245 1.00 0.00 H new ATOM 0 HG3 GLN A 29 5.806 -2.589 -8.884 1.00 0.00 H new ATOM 0 HE21 GLN A 29 7.216 -1.045 -9.404 1.00 0.00 H new ATOM 0 HE22 GLN A 29 8.689 -0.654 -8.511 1.00 0.00 H new ATOM 454 N PHE A 30 5.636 -5.343 -4.563 1.00 0.00 N ATOM 455 CA PHE A 30 6.551 -6.210 -3.823 1.00 0.00 C ATOM 456 C PHE A 30 5.818 -7.335 -3.093 1.00 0.00 C ATOM 457 O PHE A 30 6.280 -8.475 -3.079 1.00 0.00 O ATOM 458 CB PHE A 30 7.357 -5.385 -2.818 1.00 0.00 C ATOM 459 CG PHE A 30 8.735 -5.927 -2.564 1.00 0.00 C ATOM 460 CD1 PHE A 30 8.909 -7.103 -1.851 1.00 0.00 C ATOM 461 CD2 PHE A 30 9.854 -5.261 -3.038 1.00 0.00 C ATOM 462 CE1 PHE A 30 10.175 -7.605 -1.616 1.00 0.00 C ATOM 463 CE2 PHE A 30 11.122 -5.759 -2.806 1.00 0.00 C ATOM 464 CZ PHE A 30 11.283 -6.932 -2.094 1.00 0.00 C ATOM 0 H PHE A 30 4.985 -4.816 -3.980 1.00 0.00 H new ATOM 0 HA PHE A 30 7.221 -6.669 -4.550 1.00 0.00 H new ATOM 0 HB2 PHE A 30 7.440 -4.362 -3.184 1.00 0.00 H new ATOM 0 HB3 PHE A 30 6.812 -5.343 -1.875 1.00 0.00 H new ATOM 0 HD1 PHE A 30 8.046 -7.633 -1.475 1.00 0.00 H new ATOM 0 HD2 PHE A 30 9.734 -4.343 -3.594 1.00 0.00 H new ATOM 0 HE1 PHE A 30 10.298 -8.522 -1.059 1.00 0.00 H new ATOM 0 HE2 PHE A 30 11.987 -5.232 -3.181 1.00 0.00 H new ATOM 0 HZ PHE A 30 12.273 -7.322 -1.911 1.00 0.00 H new ATOM 474 N TYR A 31 4.687 -7.012 -2.474 1.00 0.00 N ATOM 475 CA TYR A 31 3.917 -8.004 -1.732 1.00 0.00 C ATOM 476 C TYR A 31 3.165 -8.946 -2.668 1.00 0.00 C ATOM 477 O TYR A 31 2.977 -10.122 -2.353 1.00 0.00 O ATOM 478 CB TYR A 31 2.933 -7.314 -0.786 1.00 0.00 C ATOM 479 CG TYR A 31 2.888 -7.931 0.593 1.00 0.00 C ATOM 480 CD1 TYR A 31 3.750 -7.505 1.595 1.00 0.00 C ATOM 481 CD2 TYR A 31 1.981 -8.942 0.893 1.00 0.00 C ATOM 482 CE1 TYR A 31 3.710 -8.067 2.857 1.00 0.00 C ATOM 483 CE2 TYR A 31 1.937 -9.509 2.153 1.00 0.00 C ATOM 484 CZ TYR A 31 2.803 -9.068 3.130 1.00 0.00 C ATOM 485 OH TYR A 31 2.761 -9.630 4.386 1.00 0.00 O ATOM 0 H TYR A 31 4.284 -6.075 -2.471 1.00 0.00 H new ATOM 0 HA TYR A 31 4.621 -8.599 -1.149 1.00 0.00 H new ATOM 0 HB2 TYR A 31 3.205 -6.262 -0.696 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.935 -7.349 -1.224 1.00 0.00 H new ATOM 0 HD1 TYR A 31 4.463 -6.722 1.385 1.00 0.00 H new ATOM 0 HD2 TYR A 31 1.301 -9.289 0.130 1.00 0.00 H new ATOM 0 HE1 TYR A 31 4.386 -7.723 3.626 1.00 0.00 H new ATOM 0 HE2 TYR A 31 1.227 -10.294 2.371 1.00 0.00 H new ATOM 0 HH TYR A 31 2.066 -10.320 4.413 1.00 0.00 H new ATOM 495 N HIS A 32 2.730 -8.431 -3.813 1.00 0.00 N ATOM 496 CA HIS A 32 1.994 -9.243 -4.778 1.00 0.00 C ATOM 497 C HIS A 32 2.751 -9.370 -6.098 1.00 0.00 C ATOM 498 O HIS A 32 2.180 -9.772 -7.112 1.00 0.00 O ATOM 499 CB HIS A 32 0.609 -8.644 -5.023 1.00 0.00 C ATOM 500 CG HIS A 32 -0.269 -8.650 -3.810 1.00 0.00 C ATOM 501 ND1 HIS A 32 -1.234 -9.603 -3.564 1.00 0.00 N ATOM 502 CD2 HIS A 32 -0.320 -7.789 -2.760 1.00 0.00 C ATOM 503 CE1 HIS A 32 -1.829 -9.296 -2.402 1.00 0.00 C ATOM 504 NE2 HIS A 32 -1.310 -8.205 -1.877 1.00 0.00 N ATOM 0 H HIS A 32 2.873 -7.461 -4.095 1.00 0.00 H new ATOM 0 HA HIS A 32 1.886 -10.243 -4.357 1.00 0.00 H new ATOM 0 HB2 HIS A 32 0.723 -7.618 -5.374 1.00 0.00 H new ATOM 0 HB3 HIS A 32 0.117 -9.201 -5.820 1.00 0.00 H new ATOM 0 HD2 HIS A 32 0.308 -6.920 -2.632 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -2.629 -9.868 -1.955 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -1.580 -7.757 -1.001 1.00 0.00 H new