USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 177 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 -141:sc= 0.368 USER MOD Set 1.2: A 14 CYS SG : rot 152:sc= 1.07 USER MOD Set 1.3: A 27 HIS : no HE2:sc= -1.34 K(o=0.22,f=-0.89) USER MOD Set 1.4: A 28 LYS NZ :NH3+ -147:sc= -0.284 (180deg=-1.62!) USER MOD Set 1.5: A 32 CYS SG : rot 41:sc= 0.409 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0.112 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= -0.124 USER MOD Single : A 19 ASN : amide:sc=-0.00216 X(o=-0.0022,f=-0.0022) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 164:sc= -0.0374 (180deg=-0.297) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 58:sc= 0.175 USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=-0.14) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 133 N TYR A 10 -6.523 1.150 -3.893 1.00 0.00 N ATOM 134 CA TYR A 10 -7.457 0.047 -3.696 1.00 0.00 C ATOM 135 C TYR A 10 -6.916 -1.239 -4.314 1.00 0.00 C ATOM 136 O TYR A 10 -6.973 -1.426 -5.529 1.00 0.00 O ATOM 137 CB TYR A 10 -8.818 0.389 -4.308 1.00 0.00 C ATOM 138 CG TYR A 10 -9.845 -0.711 -4.161 1.00 0.00 C ATOM 139 CD1 TYR A 10 -10.157 -1.234 -2.912 1.00 0.00 C ATOM 140 CD2 TYR A 10 -10.503 -1.226 -5.271 1.00 0.00 C ATOM 141 CE1 TYR A 10 -11.095 -2.240 -2.774 1.00 0.00 C ATOM 142 CE2 TYR A 10 -11.443 -2.230 -5.141 1.00 0.00 C ATOM 143 CZ TYR A 10 -11.735 -2.734 -3.891 1.00 0.00 C ATOM 144 OH TYR A 10 -12.670 -3.735 -3.758 1.00 0.00 O ATOM 0 HA TYR A 10 -7.578 -0.109 -2.624 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -9.200 1.295 -3.838 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -8.685 0.610 -5.367 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -9.659 -0.848 -2.035 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -10.276 -0.835 -6.252 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -11.325 -2.637 -1.796 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -11.947 -2.618 -6.014 1.00 0.00 H new ATOM 0 HH TYR A 10 -13.027 -3.968 -4.640 1.00 0.00 H new ATOM 154 N CYS A 11 -6.393 -2.122 -3.470 1.00 0.00 N ATOM 155 CA CYS A 11 -5.845 -3.390 -3.935 1.00 0.00 C ATOM 156 C CYS A 11 -6.944 -4.438 -4.072 1.00 0.00 C ATOM 157 O CYS A 11 -7.378 -5.030 -3.084 1.00 0.00 O ATOM 158 CB CYS A 11 -4.763 -3.888 -2.973 1.00 0.00 C ATOM 159 SG CYS A 11 -3.630 -5.116 -3.701 1.00 0.00 S ATOM 0 H CYS A 11 -6.337 -1.983 -2.461 1.00 0.00 H new ATOM 0 HA CYS A 11 -5.399 -3.227 -4.916 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.181 -3.035 -2.624 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.243 -4.326 -2.098 1.00 0.00 H new ATOM 0 HG CYS A 11 -3.352 -6.027 -2.817 1.00 0.00 H new ATOM 164 N SER A 12 -7.392 -4.660 -5.303 1.00 0.00 N ATOM 165 CA SER A 12 -8.444 -5.634 -5.572 1.00 0.00 C ATOM 166 C SER A 12 -8.030 -7.029 -5.113 1.00 0.00 C ATOM 167 O SER A 12 -8.843 -7.786 -4.585 1.00 0.00 O ATOM 168 CB SER A 12 -8.780 -5.655 -7.064 1.00 0.00 C ATOM 169 OG SER A 12 -8.400 -4.441 -7.690 1.00 0.00 O ATOM 0 H SER A 12 -7.043 -4.178 -6.131 1.00 0.00 H new ATOM 0 HA SER A 12 -9.329 -5.336 -5.010 1.00 0.00 H new ATOM 0 HB2 SER A 12 -8.269 -6.490 -7.543 1.00 0.00 H new ATOM 0 HB3 SER A 12 -9.850 -5.817 -7.197 1.00 0.00 H new ATOM 0 HG SER A 12 -8.624 -4.480 -8.643 1.00 0.00 H new ATOM 175 N THR A 13 -6.760 -7.361 -5.318 1.00 0.00 N ATOM 176 CA THR A 13 -6.239 -8.666 -4.926 1.00 0.00 C ATOM 177 C THR A 13 -6.356 -8.868 -3.419 1.00 0.00 C ATOM 178 O THR A 13 -6.871 -9.884 -2.957 1.00 0.00 O ATOM 179 CB THR A 13 -4.780 -8.807 -5.360 1.00 0.00 C ATOM 180 OG1 THR A 13 -4.633 -8.497 -6.735 1.00 0.00 O ATOM 181 CG2 THR A 13 -4.221 -10.197 -5.142 1.00 0.00 C ATOM 0 H THR A 13 -6.073 -6.745 -5.753 1.00 0.00 H new ATOM 0 HA THR A 13 -6.834 -9.432 -5.424 1.00 0.00 H new ATOM 0 HB THR A 13 -4.225 -8.107 -4.735 1.00 0.00 H new ATOM 0 HG1 THR A 13 -3.692 -8.591 -6.993 1.00 0.00 H new ATOM 0 HG21 THR A 13 -3.182 -10.227 -5.471 1.00 0.00 H new ATOM 0 HG22 THR A 13 -4.273 -10.448 -4.083 1.00 0.00 H new ATOM 0 HG23 THR A 13 -4.804 -10.918 -5.715 1.00 0.00 H new ATOM 189 N CYS A 14 -5.872 -7.892 -2.659 1.00 0.00 N ATOM 190 CA CYS A 14 -5.918 -7.956 -1.207 1.00 0.00 C ATOM 191 C CYS A 14 -7.322 -7.662 -0.688 1.00 0.00 C ATOM 192 O CYS A 14 -7.696 -8.096 0.402 1.00 0.00 O ATOM 193 CB CYS A 14 -4.925 -6.959 -0.613 1.00 0.00 C ATOM 194 SG CYS A 14 -3.180 -7.455 -0.781 1.00 0.00 S ATOM 0 H CYS A 14 -5.442 -7.044 -3.029 1.00 0.00 H new ATOM 0 HA CYS A 14 -5.647 -8.966 -0.901 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -5.065 -5.992 -1.096 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -5.152 -6.823 0.444 1.00 0.00 H new ATOM 0 HG CYS A 14 -2.429 -6.395 -0.816 1.00 0.00 H new ATOM 199 N ASP A 15 -8.098 -6.921 -1.477 1.00 0.00 N ATOM 200 CA ASP A 15 -9.463 -6.562 -1.101 1.00 0.00 C ATOM 201 C ASP A 15 -9.464 -5.487 -0.018 1.00 0.00 C ATOM 202 O ASP A 15 -10.239 -5.552 0.936 1.00 0.00 O ATOM 203 CB ASP A 15 -10.230 -7.796 -0.615 1.00 0.00 C ATOM 204 CG ASP A 15 -11.704 -7.736 -0.967 1.00 0.00 C ATOM 205 OD1 ASP A 15 -12.408 -6.859 -0.425 1.00 0.00 O ATOM 206 OD2 ASP A 15 -12.154 -8.568 -1.784 1.00 0.00 O ATOM 0 H ASP A 15 -7.803 -6.557 -2.383 1.00 0.00 H new ATOM 0 HA ASP A 15 -9.961 -6.164 -1.985 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -9.790 -8.691 -1.056 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -10.121 -7.886 0.466 1.00 0.00 H new ATOM 211 N ILE A 16 -8.591 -4.498 -0.175 1.00 0.00 N ATOM 212 CA ILE A 16 -8.491 -3.405 0.786 1.00 0.00 C ATOM 213 C ILE A 16 -8.324 -2.067 0.075 1.00 0.00 C ATOM 214 O ILE A 16 -7.986 -2.019 -1.108 1.00 0.00 O ATOM 215 CB ILE A 16 -7.310 -3.607 1.757 1.00 0.00 C ATOM 216 CG1 ILE A 16 -7.181 -5.081 2.150 1.00 0.00 C ATOM 217 CG2 ILE A 16 -7.486 -2.740 2.995 1.00 0.00 C ATOM 218 CD1 ILE A 16 -8.364 -5.603 2.937 1.00 0.00 C ATOM 0 H ILE A 16 -7.942 -4.430 -0.959 1.00 0.00 H new ATOM 0 HA ILE A 16 -9.420 -3.402 1.356 1.00 0.00 H new ATOM 0 HB ILE A 16 -6.393 -3.306 1.250 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -7.063 -5.680 1.247 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -6.275 -5.213 2.741 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -6.644 -2.894 3.670 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -7.528 -1.691 2.702 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -8.412 -3.013 3.501 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -8.204 -6.653 3.181 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -8.471 -5.029 3.857 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -9.271 -5.503 2.340 1.00 0.00 H new ATOM 230 N SER A 17 -8.562 -0.981 0.803 1.00 0.00 N ATOM 231 CA SER A 17 -8.436 0.359 0.240 1.00 0.00 C ATOM 232 C SER A 17 -7.579 1.247 1.135 1.00 0.00 C ATOM 233 O SER A 17 -7.365 0.942 2.308 1.00 0.00 O ATOM 234 CB SER A 17 -9.818 0.988 0.054 1.00 0.00 C ATOM 235 OG SER A 17 -9.714 2.321 -0.415 1.00 0.00 O ATOM 0 H SER A 17 -8.843 -1.002 1.783 1.00 0.00 H new ATOM 0 HA SER A 17 -7.948 0.273 -0.731 1.00 0.00 H new ATOM 0 HB2 SER A 17 -10.398 0.395 -0.653 1.00 0.00 H new ATOM 0 HB3 SER A 17 -10.358 0.974 1.001 1.00 0.00 H new ATOM 0 HG SER A 17 -10.611 2.699 -0.527 1.00 0.00 H new ATOM 241 N PHE A 18 -7.089 2.347 0.573 1.00 0.00 N ATOM 242 CA PHE A 18 -6.253 3.281 1.319 1.00 0.00 C ATOM 243 C PHE A 18 -6.667 4.723 1.046 1.00 0.00 C ATOM 244 O PHE A 18 -6.916 5.102 -0.098 1.00 0.00 O ATOM 245 CB PHE A 18 -4.780 3.084 0.954 1.00 0.00 C ATOM 246 CG PHE A 18 -4.320 1.658 1.065 1.00 0.00 C ATOM 247 CD1 PHE A 18 -4.467 0.960 2.253 1.00 0.00 C ATOM 248 CD2 PHE A 18 -3.741 1.017 -0.018 1.00 0.00 C ATOM 249 CE1 PHE A 18 -4.045 -0.352 2.360 1.00 0.00 C ATOM 250 CE2 PHE A 18 -3.316 -0.294 0.083 1.00 0.00 C ATOM 251 CZ PHE A 18 -3.469 -0.980 1.272 1.00 0.00 C ATOM 0 H PHE A 18 -7.256 2.614 -0.397 1.00 0.00 H new ATOM 0 HA PHE A 18 -6.388 3.079 2.382 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -4.617 3.431 -0.066 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -4.166 3.707 1.605 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -4.917 1.447 3.106 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -3.620 1.547 -0.951 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -4.165 -0.885 3.292 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -2.864 -0.782 -0.768 1.00 0.00 H new ATOM 0 HZ PHE A 18 -3.139 -2.005 1.351 1.00 0.00 H new ATOM 261 N ASN A 19 -6.736 5.522 2.104 1.00 0.00 N ATOM 262 CA ASN A 19 -7.116 6.924 1.981 1.00 0.00 C ATOM 263 C ASN A 19 -5.971 7.748 1.396 1.00 0.00 C ATOM 264 O ASN A 19 -6.196 8.785 0.772 1.00 0.00 O ATOM 265 CB ASN A 19 -7.521 7.488 3.343 1.00 0.00 C ATOM 266 CG ASN A 19 -8.012 8.919 3.255 1.00 0.00 C ATOM 267 OD1 ASN A 19 -8.935 9.225 2.502 1.00 0.00 O ATOM 268 ND2 ASN A 19 -7.394 9.806 4.027 1.00 0.00 N ATOM 0 H ASN A 19 -6.534 5.223 3.058 1.00 0.00 H new ATOM 0 HA ASN A 19 -7.968 6.985 1.304 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -8.305 6.864 3.773 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -6.668 7.441 4.020 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -7.681 10.785 4.010 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -6.633 9.508 4.637 1.00 0.00 H new ATOM 275 N TYR A 20 -4.745 7.277 1.601 1.00 0.00 N ATOM 276 CA TYR A 20 -3.566 7.969 1.093 1.00 0.00 C ATOM 277 C TYR A 20 -2.907 7.171 -0.026 1.00 0.00 C ATOM 278 O TYR A 20 -2.658 5.973 0.115 1.00 0.00 O ATOM 279 CB TYR A 20 -2.563 8.205 2.225 1.00 0.00 C ATOM 280 CG TYR A 20 -3.118 9.030 3.364 1.00 0.00 C ATOM 281 CD1 TYR A 20 -3.327 10.397 3.221 1.00 0.00 C ATOM 282 CD2 TYR A 20 -3.432 8.443 4.584 1.00 0.00 C ATOM 283 CE1 TYR A 20 -3.832 11.153 4.260 1.00 0.00 C ATOM 284 CE2 TYR A 20 -3.939 9.194 5.627 1.00 0.00 C ATOM 285 CZ TYR A 20 -4.136 10.548 5.460 1.00 0.00 C ATOM 286 OH TYR A 20 -4.641 11.299 6.498 1.00 0.00 O ATOM 0 H TYR A 20 -4.542 6.420 2.115 1.00 0.00 H new ATOM 0 HA TYR A 20 -3.884 8.931 0.690 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -2.232 7.241 2.613 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -1.683 8.705 1.821 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -3.090 10.875 2.282 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -3.277 7.383 4.719 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -3.988 12.214 4.133 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -4.180 8.723 6.568 1.00 0.00 H new ATOM 0 HH TYR A 20 -4.803 10.720 7.272 1.00 0.00 H new ATOM 296 N VAL A 21 -2.625 7.843 -1.138 1.00 0.00 N ATOM 297 CA VAL A 21 -1.993 7.194 -2.280 1.00 0.00 C ATOM 298 C VAL A 21 -0.644 6.599 -1.893 1.00 0.00 C ATOM 299 O VAL A 21 -0.255 5.543 -2.393 1.00 0.00 O ATOM 300 CB VAL A 21 -1.793 8.181 -3.448 1.00 0.00 C ATOM 301 CG1 VAL A 21 -1.273 7.456 -4.680 1.00 0.00 C ATOM 302 CG2 VAL A 21 -3.090 8.913 -3.759 1.00 0.00 C ATOM 0 H VAL A 21 -2.824 8.834 -1.272 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.661 6.395 -2.602 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.049 8.919 -3.149 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.139 8.170 -5.493 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.317 6.985 -4.449 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.990 6.693 -4.983 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -2.928 9.605 -4.586 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.858 8.191 -4.035 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -3.414 9.469 -2.879 1.00 0.00 H new ATOM 312 N LYS A 22 0.063 7.279 -0.995 1.00 0.00 N ATOM 313 CA LYS A 22 1.366 6.813 -0.536 1.00 0.00 C ATOM 314 C LYS A 22 1.271 5.392 0.009 1.00 0.00 C ATOM 315 O LYS A 22 2.220 4.613 -0.085 1.00 0.00 O ATOM 316 CB LYS A 22 1.919 7.751 0.539 1.00 0.00 C ATOM 317 CG LYS A 22 2.848 8.822 -0.007 1.00 0.00 C ATOM 318 CD LYS A 22 2.090 9.851 -0.831 1.00 0.00 C ATOM 319 CE LYS A 22 2.972 11.034 -1.194 1.00 0.00 C ATOM 320 NZ LYS A 22 4.309 10.601 -1.687 1.00 0.00 N ATOM 0 H LYS A 22 -0.245 8.154 -0.571 1.00 0.00 H new ATOM 0 HA LYS A 22 2.046 6.812 -1.388 1.00 0.00 H new ATOM 0 HB2 LYS A 22 1.087 8.232 1.053 1.00 0.00 H new ATOM 0 HB3 LYS A 22 2.455 7.162 1.283 1.00 0.00 H new ATOM 0 HG2 LYS A 22 3.357 9.319 0.819 1.00 0.00 H new ATOM 0 HG3 LYS A 22 3.618 8.357 -0.623 1.00 0.00 H new ATOM 0 HD2 LYS A 22 1.713 9.384 -1.741 1.00 0.00 H new ATOM 0 HD3 LYS A 22 1.223 10.201 -0.270 1.00 0.00 H new ATOM 0 HE2 LYS A 22 2.479 11.632 -1.960 1.00 0.00 H new ATOM 0 HE3 LYS A 22 3.097 11.675 -0.321 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 4.774 11.395 -2.172 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 4.894 10.296 -0.883 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 4.194 9.809 -2.351 1.00 0.00 H new ATOM 334 N THR A 23 0.115 5.062 0.573 1.00 0.00 N ATOM 335 CA THR A 23 -0.114 3.734 1.130 1.00 0.00 C ATOM 336 C THR A 23 -0.092 2.679 0.032 1.00 0.00 C ATOM 337 O THR A 23 0.591 1.662 0.147 1.00 0.00 O ATOM 338 CB THR A 23 -1.455 3.693 1.860 1.00 0.00 C ATOM 339 OG1 THR A 23 -1.515 4.693 2.861 1.00 0.00 O ATOM 340 CG2 THR A 23 -1.736 2.361 2.523 1.00 0.00 C ATOM 0 H THR A 23 -0.679 5.697 0.657 1.00 0.00 H new ATOM 0 HA THR A 23 0.686 3.518 1.838 1.00 0.00 H new ATOM 0 HB THR A 23 -2.207 3.863 1.089 1.00 0.00 H new ATOM 0 HG1 THR A 23 -2.383 4.650 3.315 1.00 0.00 H new ATOM 0 HG21 THR A 23 -2.704 2.400 3.023 1.00 0.00 H new ATOM 0 HG22 THR A 23 -1.749 1.575 1.768 1.00 0.00 H new ATOM 0 HG23 THR A 23 -0.957 2.148 3.255 1.00 0.00 H new ATOM 348 N TYR A 24 -0.843 2.931 -1.035 1.00 0.00 N ATOM 349 CA TYR A 24 -0.909 2.004 -2.157 1.00 0.00 C ATOM 350 C TYR A 24 0.467 1.818 -2.778 1.00 0.00 C ATOM 351 O TYR A 24 0.802 0.738 -3.264 1.00 0.00 O ATOM 352 CB TYR A 24 -1.894 2.512 -3.211 1.00 0.00 C ATOM 353 CG TYR A 24 -2.459 1.421 -4.091 1.00 0.00 C ATOM 354 CD1 TYR A 24 -3.129 0.336 -3.542 1.00 0.00 C ATOM 355 CD2 TYR A 24 -2.322 1.476 -5.473 1.00 0.00 C ATOM 356 CE1 TYR A 24 -3.647 -0.665 -4.343 1.00 0.00 C ATOM 357 CE2 TYR A 24 -2.837 0.481 -6.282 1.00 0.00 C ATOM 358 CZ TYR A 24 -3.498 -0.586 -5.712 1.00 0.00 C ATOM 359 OH TYR A 24 -4.013 -1.580 -6.514 1.00 0.00 O ATOM 0 H TYR A 24 -1.414 3.769 -1.146 1.00 0.00 H new ATOM 0 HA TYR A 24 -1.257 1.041 -1.784 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -2.715 3.025 -2.711 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -1.393 3.249 -3.838 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -3.248 0.273 -2.470 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -1.804 2.311 -5.922 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -4.165 -1.503 -3.900 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -2.722 0.539 -7.354 1.00 0.00 H new ATOM 0 HH TYR A 24 -4.978 -1.658 -6.359 1.00 0.00 H new ATOM 369 N LEU A 25 1.265 2.879 -2.751 1.00 0.00 N ATOM 370 CA LEU A 25 2.612 2.829 -3.305 1.00 0.00 C ATOM 371 C LEU A 25 3.480 1.882 -2.491 1.00 0.00 C ATOM 372 O LEU A 25 3.972 0.876 -3.002 1.00 0.00 O ATOM 373 CB LEU A 25 3.234 4.227 -3.325 1.00 0.00 C ATOM 374 CG LEU A 25 2.987 5.026 -4.607 1.00 0.00 C ATOM 375 CD1 LEU A 25 3.701 6.367 -4.543 1.00 0.00 C ATOM 376 CD2 LEU A 25 3.442 4.234 -5.823 1.00 0.00 C ATOM 0 H LEU A 25 1.004 3.781 -2.353 1.00 0.00 H new ATOM 0 HA LEU A 25 2.552 2.460 -4.329 1.00 0.00 H new ATOM 0 HB2 LEU A 25 2.843 4.794 -2.480 1.00 0.00 H new ATOM 0 HB3 LEU A 25 4.309 4.132 -3.175 1.00 0.00 H new ATOM 0 HG LEU A 25 1.917 5.211 -4.699 1.00 0.00 H new ATOM 0 HD11 LEU A 25 3.515 6.922 -5.462 1.00 0.00 H new ATOM 0 HD12 LEU A 25 3.328 6.938 -3.692 1.00 0.00 H new ATOM 0 HD13 LEU A 25 4.773 6.204 -4.428 1.00 0.00 H new ATOM 0 HD21 LEU A 25 3.259 4.817 -6.726 1.00 0.00 H new ATOM 0 HD22 LEU A 25 4.507 4.019 -5.739 1.00 0.00 H new ATOM 0 HD23 LEU A 25 2.886 3.298 -5.876 1.00 0.00 H new ATOM 388 N ALA A 26 3.652 2.207 -1.218 1.00 0.00 N ATOM 389 CA ALA A 26 4.447 1.385 -0.322 1.00 0.00 C ATOM 390 C ALA A 26 3.847 -0.011 -0.184 1.00 0.00 C ATOM 391 O ALA A 26 4.528 -0.954 0.219 1.00 0.00 O ATOM 392 CB ALA A 26 4.567 2.050 1.041 1.00 0.00 C ATOM 0 H ALA A 26 3.250 3.037 -0.783 1.00 0.00 H new ATOM 0 HA ALA A 26 5.444 1.283 -0.750 1.00 0.00 H new ATOM 0 HB1 ALA A 26 5.165 1.422 1.701 1.00 0.00 H new ATOM 0 HB2 ALA A 26 5.048 3.022 0.931 1.00 0.00 H new ATOM 0 HB3 ALA A 26 3.574 2.183 1.469 1.00 0.00 H new ATOM 398 N HIS A 27 2.567 -0.134 -0.523 1.00 0.00 N ATOM 399 CA HIS A 27 1.872 -1.413 -0.441 1.00 0.00 C ATOM 400 C HIS A 27 2.334 -2.351 -1.549 1.00 0.00 C ATOM 401 O HIS A 27 2.823 -3.448 -1.281 1.00 0.00 O ATOM 402 CB HIS A 27 0.360 -1.197 -0.528 1.00 0.00 C ATOM 403 CG HIS A 27 -0.436 -2.466 -0.485 1.00 0.00 C ATOM 404 ND1 HIS A 27 -1.030 -2.961 0.655 1.00 0.00 N ATOM 405 CD2 HIS A 27 -0.735 -3.345 -1.475 1.00 0.00 C ATOM 406 CE1 HIS A 27 -1.658 -4.100 0.330 1.00 0.00 C ATOM 407 NE2 HIS A 27 -1.510 -4.377 -0.952 1.00 0.00 N ATOM 0 H HIS A 27 1.990 0.638 -0.857 1.00 0.00 H new ATOM 0 HA HIS A 27 2.110 -1.873 0.518 1.00 0.00 H new ATOM 0 HB2 HIS A 27 0.046 -0.554 0.295 1.00 0.00 H new ATOM 0 HB3 HIS A 27 0.131 -0.666 -1.452 1.00 0.00 H new ATOM 0 HD1 HIS A 27 -0.998 -2.536 1.582 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -0.422 -3.258 -2.505 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -2.213 -4.711 1.026 1.00 0.00 H new ATOM 415 N LYS A 28 2.181 -1.914 -2.793 1.00 0.00 N ATOM 416 CA LYS A 28 2.590 -2.721 -3.936 1.00 0.00 C ATOM 417 C LYS A 28 4.109 -2.863 -3.990 1.00 0.00 C ATOM 418 O LYS A 28 4.636 -3.711 -4.709 1.00 0.00 O ATOM 419 CB LYS A 28 2.075 -2.102 -5.236 1.00 0.00 C ATOM 420 CG LYS A 28 0.595 -2.342 -5.480 1.00 0.00 C ATOM 421 CD LYS A 28 0.295 -2.521 -6.959 1.00 0.00 C ATOM 422 CE LYS A 28 -0.767 -3.585 -7.188 1.00 0.00 C ATOM 423 NZ LYS A 28 -0.435 -4.859 -6.496 1.00 0.00 N ATOM 0 H LYS A 28 1.778 -1.009 -3.036 1.00 0.00 H new ATOM 0 HA LYS A 28 2.156 -3.714 -3.820 1.00 0.00 H new ATOM 0 HB2 LYS A 28 2.262 -1.028 -5.216 1.00 0.00 H new ATOM 0 HB3 LYS A 28 2.643 -2.509 -6.072 1.00 0.00 H new ATOM 0 HG2 LYS A 28 0.274 -3.229 -4.933 1.00 0.00 H new ATOM 0 HG3 LYS A 28 0.020 -1.502 -5.090 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -0.041 -1.574 -7.380 1.00 0.00 H new ATOM 0 HD3 LYS A 28 1.208 -2.798 -7.486 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -1.730 -3.219 -6.832 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -0.871 -3.769 -8.257 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -0.789 -5.661 -7.056 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 0.597 -4.938 -6.391 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -0.881 -4.870 -5.556 1.00 0.00 H new ATOM 437 N GLN A 29 4.808 -2.027 -3.226 1.00 0.00 N ATOM 438 CA GLN A 29 6.265 -2.064 -3.190 1.00 0.00 C ATOM 439 C GLN A 29 6.761 -3.346 -2.530 1.00 0.00 C ATOM 440 O GLN A 29 7.417 -4.170 -3.169 1.00 0.00 O ATOM 441 CB GLN A 29 6.807 -0.847 -2.439 1.00 0.00 C ATOM 442 CG GLN A 29 6.752 0.439 -3.247 1.00 0.00 C ATOM 443 CD GLN A 29 8.084 0.783 -3.886 1.00 0.00 C ATOM 444 OE1 GLN A 29 8.692 -0.044 -4.564 1.00 0.00 O ATOM 445 NE2 GLN A 29 8.544 2.011 -3.670 1.00 0.00 N ATOM 0 H GLN A 29 4.389 -1.317 -2.625 1.00 0.00 H new ATOM 0 HA GLN A 29 6.630 -2.042 -4.217 1.00 0.00 H new ATOM 0 HB2 GLN A 29 6.236 -0.714 -1.520 1.00 0.00 H new ATOM 0 HB3 GLN A 29 7.840 -1.040 -2.148 1.00 0.00 H new ATOM 0 HG2 GLN A 29 5.994 0.343 -4.024 1.00 0.00 H new ATOM 0 HG3 GLN A 29 6.442 1.258 -2.599 1.00 0.00 H new ATOM 0 HE21 GLN A 29 8.006 2.664 -3.101 1.00 0.00 H new ATOM 0 HE22 GLN A 29 9.435 2.300 -4.073 1.00 0.00 H new ATOM 454 N PHE A 30 6.456 -3.506 -1.245 1.00 0.00 N ATOM 455 CA PHE A 30 6.886 -4.687 -0.503 1.00 0.00 C ATOM 456 C PHE A 30 5.898 -5.058 0.602 1.00 0.00 C ATOM 457 O PHE A 30 6.242 -5.797 1.525 1.00 0.00 O ATOM 458 CB PHE A 30 8.261 -4.450 0.112 1.00 0.00 C ATOM 459 CG PHE A 30 8.544 -3.011 0.444 1.00 0.00 C ATOM 460 CD1 PHE A 30 8.007 -2.431 1.583 1.00 0.00 C ATOM 461 CD2 PHE A 30 9.345 -2.240 -0.382 1.00 0.00 C ATOM 462 CE1 PHE A 30 8.266 -1.108 1.890 1.00 0.00 C ATOM 463 CE2 PHE A 30 9.606 -0.917 -0.080 1.00 0.00 C ATOM 464 CZ PHE A 30 9.067 -0.351 1.059 1.00 0.00 C ATOM 0 H PHE A 30 5.915 -2.836 -0.698 1.00 0.00 H new ATOM 0 HA PHE A 30 6.931 -5.514 -1.211 1.00 0.00 H new ATOM 0 HB2 PHE A 30 8.349 -5.046 1.021 1.00 0.00 H new ATOM 0 HB3 PHE A 30 9.023 -4.809 -0.579 1.00 0.00 H new ATOM 0 HD1 PHE A 30 7.380 -3.019 2.237 1.00 0.00 H new ATOM 0 HD2 PHE A 30 9.771 -2.678 -1.273 1.00 0.00 H new ATOM 0 HE1 PHE A 30 7.842 -0.667 2.780 1.00 0.00 H new ATOM 0 HE2 PHE A 30 10.231 -0.326 -0.734 1.00 0.00 H new ATOM 0 HZ PHE A 30 9.272 0.682 1.299 1.00 0.00 H new ATOM 474 N TYR A 31 4.678 -4.548 0.510 1.00 0.00 N ATOM 475 CA TYR A 31 3.659 -4.837 1.514 1.00 0.00 C ATOM 476 C TYR A 31 2.569 -5.745 0.948 1.00 0.00 C ATOM 477 O TYR A 31 1.807 -6.355 1.697 1.00 0.00 O ATOM 478 CB TYR A 31 3.040 -3.537 2.032 1.00 0.00 C ATOM 479 CG TYR A 31 3.039 -3.426 3.540 1.00 0.00 C ATOM 480 CD1 TYR A 31 2.190 -4.209 4.312 1.00 0.00 C ATOM 481 CD2 TYR A 31 3.889 -2.541 4.192 1.00 0.00 C ATOM 482 CE1 TYR A 31 2.186 -4.112 5.691 1.00 0.00 C ATOM 483 CE2 TYR A 31 3.891 -2.438 5.570 1.00 0.00 C ATOM 484 CZ TYR A 31 3.039 -3.225 6.315 1.00 0.00 C ATOM 485 OH TYR A 31 3.039 -3.126 7.686 1.00 0.00 O ATOM 0 H TYR A 31 4.369 -3.935 -0.244 1.00 0.00 H new ATOM 0 HA TYR A 31 4.141 -5.358 2.341 1.00 0.00 H new ATOM 0 HB2 TYR A 31 3.587 -2.692 1.614 1.00 0.00 H new ATOM 0 HB3 TYR A 31 2.015 -3.463 1.670 1.00 0.00 H new ATOM 0 HD1 TYR A 31 1.522 -4.905 3.827 1.00 0.00 H new ATOM 0 HD2 TYR A 31 4.559 -1.924 3.612 1.00 0.00 H new ATOM 0 HE1 TYR A 31 1.519 -4.727 6.277 1.00 0.00 H new ATOM 0 HE2 TYR A 31 4.557 -1.744 6.061 1.00 0.00 H new ATOM 0 HH TYR A 31 3.698 -2.457 7.966 1.00 0.00 H new ATOM 495 N CYS A 32 2.500 -5.832 -0.377 1.00 0.00 N ATOM 496 CA CYS A 32 1.504 -6.665 -1.037 1.00 0.00 C ATOM 497 C CYS A 32 2.017 -8.091 -1.214 1.00 0.00 C ATOM 498 O CYS A 32 3.076 -8.311 -1.801 1.00 0.00 O ATOM 499 CB CYS A 32 1.136 -6.069 -2.395 1.00 0.00 C ATOM 500 SG CYS A 32 -0.340 -6.816 -3.159 1.00 0.00 S ATOM 0 H CYS A 32 3.123 -5.335 -1.014 1.00 0.00 H new ATOM 0 HA CYS A 32 0.615 -6.696 -0.407 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.968 -4.998 -2.277 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.982 -6.186 -3.073 1.00 0.00 H new ATOM 0 HG CYS A 32 -1.246 -7.015 -2.249 1.00 0.00 H new