USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=12 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 -133:sc= 0.357 USER MOD Set 1.2: A 14 CYS SG : rot 157:sc= 1.09 USER MOD Set 1.3: A 27 HIS : no HE2:sc= -0.793 X(o=1.1,f=0.93) USER MOD Set 1.4: A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.5: A 32 CYS SG : rot 28:sc= 0.413 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.0229 USER MOD Single : A 17 SER OG : rot 180:sc= -0.0136 USER MOD Single : A 19 ASN : amide:sc= -0.0351 X(o=-0.035,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= -1.03 USER MOD Single : A 24 TYR OH : rot 180:sc= -0.177 USER MOD Single : A 29 GLN : amide:sc= -0.853 X(o=-0.85,f=-0.48) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 133 N TYR A 10 -7.062 1.072 -4.046 1.00 0.00 N ATOM 134 CA TYR A 10 -7.776 -0.124 -3.617 1.00 0.00 C ATOM 135 C TYR A 10 -7.188 -1.372 -4.265 1.00 0.00 C ATOM 136 O TYR A 10 -7.343 -1.592 -5.466 1.00 0.00 O ATOM 137 CB TYR A 10 -9.262 -0.004 -3.964 1.00 0.00 C ATOM 138 CG TYR A 10 -10.080 -1.208 -3.556 1.00 0.00 C ATOM 139 CD1 TYR A 10 -10.192 -2.312 -4.393 1.00 0.00 C ATOM 140 CD2 TYR A 10 -10.744 -1.242 -2.336 1.00 0.00 C ATOM 141 CE1 TYR A 10 -10.940 -3.414 -4.025 1.00 0.00 C ATOM 142 CE2 TYR A 10 -11.492 -2.340 -1.960 1.00 0.00 C ATOM 143 CZ TYR A 10 -11.588 -3.423 -2.808 1.00 0.00 C ATOM 144 OH TYR A 10 -12.334 -4.519 -2.439 1.00 0.00 O ATOM 0 HA TYR A 10 -7.667 -0.216 -2.536 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -9.669 0.883 -3.478 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -9.364 0.146 -5.039 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -9.686 -2.308 -5.347 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -10.674 -0.395 -1.670 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -11.017 -4.264 -4.687 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -11.999 -2.351 -1.007 1.00 0.00 H new ATOM 0 HH TYR A 10 -12.724 -4.366 -1.553 1.00 0.00 H new ATOM 154 N CYS A 11 -6.516 -2.190 -3.460 1.00 0.00 N ATOM 155 CA CYS A 11 -5.910 -3.420 -3.957 1.00 0.00 C ATOM 156 C CYS A 11 -6.929 -4.554 -3.971 1.00 0.00 C ATOM 157 O CYS A 11 -7.086 -5.274 -2.986 1.00 0.00 O ATOM 158 CB CYS A 11 -4.708 -3.806 -3.090 1.00 0.00 C ATOM 159 SG CYS A 11 -3.619 -5.059 -3.844 1.00 0.00 S ATOM 0 H CYS A 11 -6.378 -2.024 -2.463 1.00 0.00 H new ATOM 0 HA CYS A 11 -5.570 -3.247 -4.978 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.123 -2.911 -2.880 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.070 -4.183 -2.133 1.00 0.00 H new ATOM 0 HG CYS A 11 -3.350 -5.983 -2.970 1.00 0.00 H new ATOM 164 N SER A 12 -7.625 -4.703 -5.094 1.00 0.00 N ATOM 165 CA SER A 12 -8.638 -5.744 -5.242 1.00 0.00 C ATOM 166 C SER A 12 -8.087 -7.115 -4.858 1.00 0.00 C ATOM 167 O SER A 12 -8.763 -7.903 -4.197 1.00 0.00 O ATOM 168 CB SER A 12 -9.157 -5.778 -6.681 1.00 0.00 C ATOM 169 OG SER A 12 -8.097 -5.981 -7.601 1.00 0.00 O ATOM 0 H SER A 12 -7.506 -4.114 -5.918 1.00 0.00 H new ATOM 0 HA SER A 12 -9.460 -5.506 -4.567 1.00 0.00 H new ATOM 0 HB2 SER A 12 -9.892 -6.576 -6.787 1.00 0.00 H new ATOM 0 HB3 SER A 12 -9.667 -4.842 -6.909 1.00 0.00 H new ATOM 0 HG SER A 12 -8.455 -6.001 -8.513 1.00 0.00 H new ATOM 175 N THR A 13 -6.857 -7.392 -5.277 1.00 0.00 N ATOM 176 CA THR A 13 -6.218 -8.670 -4.976 1.00 0.00 C ATOM 177 C THR A 13 -6.145 -8.903 -3.470 1.00 0.00 C ATOM 178 O THR A 13 -6.204 -10.041 -3.006 1.00 0.00 O ATOM 179 CB THR A 13 -4.814 -8.715 -5.579 1.00 0.00 C ATOM 180 OG1 THR A 13 -4.796 -8.102 -6.856 1.00 0.00 O ATOM 181 CG2 THR A 13 -4.276 -10.120 -5.737 1.00 0.00 C ATOM 0 H THR A 13 -6.283 -6.751 -5.825 1.00 0.00 H new ATOM 0 HA THR A 13 -6.822 -9.462 -5.418 1.00 0.00 H new ATOM 0 HB THR A 13 -4.180 -8.177 -4.874 1.00 0.00 H new ATOM 0 HG1 THR A 13 -3.889 -8.140 -7.224 1.00 0.00 H new ATOM 0 HG21 THR A 13 -3.277 -10.080 -6.170 1.00 0.00 H new ATOM 0 HG22 THR A 13 -4.230 -10.604 -4.761 1.00 0.00 H new ATOM 0 HG23 THR A 13 -4.934 -10.690 -6.394 1.00 0.00 H new ATOM 189 N CYS A 14 -6.012 -7.818 -2.715 1.00 0.00 N ATOM 190 CA CYS A 14 -5.927 -7.900 -1.265 1.00 0.00 C ATOM 191 C CYS A 14 -7.281 -7.624 -0.614 1.00 0.00 C ATOM 192 O CYS A 14 -7.529 -8.033 0.519 1.00 0.00 O ATOM 193 CB CYS A 14 -4.892 -6.900 -0.755 1.00 0.00 C ATOM 194 SG CYS A 14 -3.166 -7.443 -0.962 1.00 0.00 S ATOM 0 H CYS A 14 -5.961 -6.869 -3.086 1.00 0.00 H new ATOM 0 HA CYS A 14 -5.624 -8.912 -0.997 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -5.029 -5.954 -1.278 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -5.077 -6.710 0.302 1.00 0.00 H new ATOM 0 HG CYS A 14 -2.382 -6.406 -0.965 1.00 0.00 H new ATOM 199 N ASP A 15 -8.153 -6.924 -1.338 1.00 0.00 N ATOM 200 CA ASP A 15 -9.480 -6.589 -0.830 1.00 0.00 C ATOM 201 C ASP A 15 -9.392 -5.515 0.251 1.00 0.00 C ATOM 202 O ASP A 15 -9.950 -5.665 1.338 1.00 0.00 O ATOM 203 CB ASP A 15 -10.176 -7.836 -0.277 1.00 0.00 C ATOM 204 CG ASP A 15 -11.676 -7.805 -0.495 1.00 0.00 C ATOM 205 OD1 ASP A 15 -12.105 -7.600 -1.650 1.00 0.00 O ATOM 206 OD2 ASP A 15 -12.423 -7.987 0.490 1.00 0.00 O ATOM 0 H ASP A 15 -7.963 -6.578 -2.279 1.00 0.00 H new ATOM 0 HA ASP A 15 -10.069 -6.198 -1.660 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -9.760 -8.723 -0.755 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -9.968 -7.922 0.790 1.00 0.00 H new ATOM 211 N ILE A 16 -8.685 -4.432 -0.056 1.00 0.00 N ATOM 212 CA ILE A 16 -8.522 -3.331 0.888 1.00 0.00 C ATOM 213 C ILE A 16 -8.363 -2.001 0.156 1.00 0.00 C ATOM 214 O ILE A 16 -8.083 -1.972 -1.042 1.00 0.00 O ATOM 215 CB ILE A 16 -7.300 -3.545 1.807 1.00 0.00 C ATOM 216 CG1 ILE A 16 -7.181 -5.018 2.210 1.00 0.00 C ATOM 217 CG2 ILE A 16 -7.402 -2.663 3.040 1.00 0.00 C ATOM 218 CD1 ILE A 16 -5.963 -5.316 3.056 1.00 0.00 C ATOM 0 H ILE A 16 -8.216 -4.293 -0.951 1.00 0.00 H new ATOM 0 HA ILE A 16 -9.424 -3.306 1.499 1.00 0.00 H new ATOM 0 HB ILE A 16 -6.402 -3.266 1.256 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -8.076 -5.309 2.760 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -7.147 -5.631 1.309 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -6.533 -2.826 3.677 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -7.438 -1.617 2.737 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -8.308 -2.913 3.592 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -5.943 -6.377 3.304 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -5.062 -5.056 2.501 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -6.005 -4.730 3.974 1.00 0.00 H new ATOM 230 N SER A 17 -8.543 -0.905 0.885 1.00 0.00 N ATOM 231 CA SER A 17 -8.421 0.429 0.306 1.00 0.00 C ATOM 232 C SER A 17 -7.528 1.317 1.167 1.00 0.00 C ATOM 233 O SER A 17 -7.366 1.075 2.363 1.00 0.00 O ATOM 234 CB SER A 17 -9.802 1.068 0.153 1.00 0.00 C ATOM 235 OG SER A 17 -9.916 1.750 -1.085 1.00 0.00 O ATOM 0 H SER A 17 -8.774 -0.914 1.878 1.00 0.00 H new ATOM 0 HA SER A 17 -7.962 0.331 -0.678 1.00 0.00 H new ATOM 0 HB2 SER A 17 -10.571 0.299 0.220 1.00 0.00 H new ATOM 0 HB3 SER A 17 -9.976 1.765 0.973 1.00 0.00 H new ATOM 0 HG SER A 17 -10.809 2.148 -1.158 1.00 0.00 H new ATOM 241 N PHE A 18 -6.954 2.346 0.552 1.00 0.00 N ATOM 242 CA PHE A 18 -6.078 3.269 1.262 1.00 0.00 C ATOM 243 C PHE A 18 -6.336 4.709 0.826 1.00 0.00 C ATOM 244 O PHE A 18 -6.117 5.064 -0.332 1.00 0.00 O ATOM 245 CB PHE A 18 -4.614 2.904 1.019 1.00 0.00 C ATOM 246 CG PHE A 18 -4.327 1.438 1.176 1.00 0.00 C ATOM 247 CD1 PHE A 18 -3.960 0.919 2.407 1.00 0.00 C ATOM 248 CD2 PHE A 18 -4.425 0.580 0.093 1.00 0.00 C ATOM 249 CE1 PHE A 18 -3.696 -0.430 2.555 1.00 0.00 C ATOM 250 CE2 PHE A 18 -4.162 -0.770 0.234 1.00 0.00 C ATOM 251 CZ PHE A 18 -3.796 -1.275 1.467 1.00 0.00 C ATOM 0 H PHE A 18 -7.080 2.561 -0.437 1.00 0.00 H new ATOM 0 HA PHE A 18 -6.293 3.188 2.328 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -4.333 3.215 0.013 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -3.988 3.465 1.713 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -3.879 1.576 3.261 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -4.710 0.970 -0.873 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -3.412 -0.823 3.520 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -4.242 -1.429 -0.618 1.00 0.00 H new ATOM 0 HZ PHE A 18 -3.588 -2.329 1.580 1.00 0.00 H new ATOM 261 N ASN A 19 -6.801 5.531 1.760 1.00 0.00 N ATOM 262 CA ASN A 19 -7.090 6.931 1.472 1.00 0.00 C ATOM 263 C ASN A 19 -5.840 7.658 0.984 1.00 0.00 C ATOM 264 O ASN A 19 -5.912 8.512 0.101 1.00 0.00 O ATOM 265 CB ASN A 19 -7.643 7.626 2.718 1.00 0.00 C ATOM 266 CG ASN A 19 -8.607 8.745 2.376 1.00 0.00 C ATOM 267 OD1 ASN A 19 -8.326 9.918 2.623 1.00 0.00 O ATOM 268 ND2 ASN A 19 -9.751 8.387 1.805 1.00 0.00 N ATOM 0 H ASN A 19 -6.986 5.252 2.723 1.00 0.00 H new ATOM 0 HA ASN A 19 -7.839 6.965 0.681 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -8.150 6.892 3.345 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -6.816 8.029 3.303 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -10.439 9.097 1.553 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -9.942 7.402 1.619 1.00 0.00 H new ATOM 275 N TYR A 20 -4.696 7.314 1.566 1.00 0.00 N ATOM 276 CA TYR A 20 -3.430 7.935 1.191 1.00 0.00 C ATOM 277 C TYR A 20 -2.762 7.165 0.057 1.00 0.00 C ATOM 278 O TYR A 20 -2.554 5.956 0.151 1.00 0.00 O ATOM 279 CB TYR A 20 -2.494 8.004 2.399 1.00 0.00 C ATOM 280 CG TYR A 20 -3.167 8.489 3.662 1.00 0.00 C ATOM 281 CD1 TYR A 20 -3.990 9.609 3.648 1.00 0.00 C ATOM 282 CD2 TYR A 20 -2.981 7.827 4.870 1.00 0.00 C ATOM 283 CE1 TYR A 20 -4.607 10.055 4.801 1.00 0.00 C ATOM 284 CE2 TYR A 20 -3.595 8.267 6.026 1.00 0.00 C ATOM 285 CZ TYR A 20 -4.407 9.381 5.987 1.00 0.00 C ATOM 286 OH TYR A 20 -5.021 9.822 7.136 1.00 0.00 O ATOM 0 H TYR A 20 -4.619 6.609 2.299 1.00 0.00 H new ATOM 0 HA TYR A 20 -3.638 8.947 0.845 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -2.074 7.014 2.579 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -1.661 8.666 2.164 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -4.150 10.139 2.721 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -2.346 6.954 4.905 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -5.243 10.927 4.773 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -3.440 7.741 6.956 1.00 0.00 H new ATOM 0 HH TYR A 20 -4.777 9.236 7.883 1.00 0.00 H new ATOM 296 N VAL A 21 -2.428 7.876 -1.016 1.00 0.00 N ATOM 297 CA VAL A 21 -1.782 7.260 -2.169 1.00 0.00 C ATOM 298 C VAL A 21 -0.442 6.645 -1.781 1.00 0.00 C ATOM 299 O VAL A 21 -0.068 5.584 -2.281 1.00 0.00 O ATOM 300 CB VAL A 21 -1.559 8.280 -3.302 1.00 0.00 C ATOM 301 CG1 VAL A 21 -1.027 7.589 -4.548 1.00 0.00 C ATOM 302 CG2 VAL A 21 -2.847 9.031 -3.609 1.00 0.00 C ATOM 0 H VAL A 21 -2.594 8.878 -1.110 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.450 6.476 -2.526 1.00 0.00 H new ATOM 0 HB VAL A 21 -0.814 9.004 -2.970 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -0.876 8.326 -5.337 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.078 7.104 -4.318 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.745 6.841 -4.884 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -2.669 9.746 -4.412 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.616 8.323 -3.918 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -3.180 9.562 -2.717 1.00 0.00 H new ATOM 312 N LYS A 22 0.276 7.316 -0.885 1.00 0.00 N ATOM 313 CA LYS A 22 1.574 6.831 -0.429 1.00 0.00 C ATOM 314 C LYS A 22 1.461 5.413 0.116 1.00 0.00 C ATOM 315 O LYS A 22 2.396 4.618 0.009 1.00 0.00 O ATOM 316 CB LYS A 22 2.140 7.761 0.647 1.00 0.00 C ATOM 317 CG LYS A 22 1.151 8.078 1.758 1.00 0.00 C ATOM 318 CD LYS A 22 1.159 9.558 2.106 1.00 0.00 C ATOM 319 CE LYS A 22 2.039 9.841 3.313 1.00 0.00 C ATOM 320 NZ LYS A 22 2.459 11.269 3.371 1.00 0.00 N ATOM 0 H LYS A 22 -0.019 8.196 -0.461 1.00 0.00 H new ATOM 0 HA LYS A 22 2.252 6.821 -1.282 1.00 0.00 H new ATOM 0 HB2 LYS A 22 3.028 7.302 1.082 1.00 0.00 H new ATOM 0 HB3 LYS A 22 2.459 8.692 0.179 1.00 0.00 H new ATOM 0 HG2 LYS A 22 0.149 7.781 1.450 1.00 0.00 H new ATOM 0 HG3 LYS A 22 1.398 7.493 2.644 1.00 0.00 H new ATOM 0 HD2 LYS A 22 1.516 10.132 1.251 1.00 0.00 H new ATOM 0 HD3 LYS A 22 0.141 9.890 2.310 1.00 0.00 H new ATOM 0 HE2 LYS A 22 1.499 9.584 4.224 1.00 0.00 H new ATOM 0 HE3 LYS A 22 2.923 9.204 3.276 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 3.057 11.421 4.208 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 2.996 11.508 2.513 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 1.617 11.876 3.432 1.00 0.00 H new ATOM 334 N THR A 23 0.307 5.099 0.694 1.00 0.00 N ATOM 335 CA THR A 23 0.065 3.774 1.250 1.00 0.00 C ATOM 336 C THR A 23 0.034 2.725 0.146 1.00 0.00 C ATOM 337 O THR A 23 0.688 1.687 0.243 1.00 0.00 O ATOM 338 CB THR A 23 -1.256 3.758 2.016 1.00 0.00 C ATOM 339 OG1 THR A 23 -1.382 4.912 2.828 1.00 0.00 O ATOM 340 CG2 THR A 23 -1.414 2.548 2.912 1.00 0.00 C ATOM 0 H THR A 23 -0.476 5.745 0.790 1.00 0.00 H new ATOM 0 HA THR A 23 0.879 3.536 1.935 1.00 0.00 H new ATOM 0 HB THR A 23 -2.031 3.728 1.250 1.00 0.00 H new ATOM 0 HG1 THR A 23 -2.236 4.882 3.308 1.00 0.00 H new ATOM 0 HG21 THR A 23 -2.374 2.599 3.427 1.00 0.00 H new ATOM 0 HG22 THR A 23 -1.374 1.641 2.309 1.00 0.00 H new ATOM 0 HG23 THR A 23 -0.609 2.532 3.646 1.00 0.00 H new ATOM 348 N TYR A 24 -0.731 3.006 -0.905 1.00 0.00 N ATOM 349 CA TYR A 24 -0.846 2.087 -2.030 1.00 0.00 C ATOM 350 C TYR A 24 0.514 1.860 -2.674 1.00 0.00 C ATOM 351 O TYR A 24 0.807 0.768 -3.164 1.00 0.00 O ATOM 352 CB TYR A 24 -1.830 2.633 -3.065 1.00 0.00 C ATOM 353 CG TYR A 24 -2.435 1.567 -3.951 1.00 0.00 C ATOM 354 CD1 TYR A 24 -3.246 0.573 -3.418 1.00 0.00 C ATOM 355 CD2 TYR A 24 -2.194 1.555 -5.319 1.00 0.00 C ATOM 356 CE1 TYR A 24 -3.800 -0.402 -4.224 1.00 0.00 C ATOM 357 CE2 TYR A 24 -2.746 0.583 -6.132 1.00 0.00 C ATOM 358 CZ TYR A 24 -3.547 -0.394 -5.579 1.00 0.00 C ATOM 359 OH TYR A 24 -4.098 -1.363 -6.385 1.00 0.00 O ATOM 0 H TYR A 24 -1.279 3.861 -1.000 1.00 0.00 H new ATOM 0 HA TYR A 24 -1.220 1.134 -1.657 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -2.631 3.161 -2.548 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -1.318 3.364 -3.690 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -3.446 0.563 -2.357 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -1.565 2.317 -5.754 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -4.429 -1.168 -3.794 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -2.551 0.589 -7.194 1.00 0.00 H new ATOM 0 HH TYR A 24 -3.822 -1.213 -7.313 1.00 0.00 H new ATOM 369 N LEU A 25 1.344 2.894 -2.661 1.00 0.00 N ATOM 370 CA LEU A 25 2.679 2.803 -3.236 1.00 0.00 C ATOM 371 C LEU A 25 3.534 1.843 -2.424 1.00 0.00 C ATOM 372 O LEU A 25 4.013 0.832 -2.936 1.00 0.00 O ATOM 373 CB LEU A 25 3.338 4.183 -3.287 1.00 0.00 C ATOM 374 CG LEU A 25 4.340 4.381 -4.425 1.00 0.00 C ATOM 375 CD1 LEU A 25 4.975 5.760 -4.343 1.00 0.00 C ATOM 376 CD2 LEU A 25 5.408 3.298 -4.388 1.00 0.00 C ATOM 0 H LEU A 25 1.117 3.804 -2.259 1.00 0.00 H new ATOM 0 HA LEU A 25 2.592 2.424 -4.254 1.00 0.00 H new ATOM 0 HB2 LEU A 25 2.557 4.938 -3.375 1.00 0.00 H new ATOM 0 HB3 LEU A 25 3.847 4.361 -2.340 1.00 0.00 H new ATOM 0 HG LEU A 25 3.805 4.305 -5.372 1.00 0.00 H new ATOM 0 HD11 LEU A 25 5.685 5.883 -5.161 1.00 0.00 H new ATOM 0 HD12 LEU A 25 4.200 6.523 -4.418 1.00 0.00 H new ATOM 0 HD13 LEU A 25 5.496 5.865 -3.391 1.00 0.00 H new ATOM 0 HD21 LEU A 25 6.113 3.454 -5.205 1.00 0.00 H new ATOM 0 HD22 LEU A 25 5.939 3.343 -3.437 1.00 0.00 H new ATOM 0 HD23 LEU A 25 4.939 2.320 -4.496 1.00 0.00 H new ATOM 388 N ALA A 26 3.708 2.162 -1.150 1.00 0.00 N ATOM 389 CA ALA A 26 4.489 1.327 -0.254 1.00 0.00 C ATOM 390 C ALA A 26 3.882 -0.068 -0.148 1.00 0.00 C ATOM 391 O ALA A 26 4.559 -1.026 0.228 1.00 0.00 O ATOM 392 CB ALA A 26 4.589 1.970 1.121 1.00 0.00 C ATOM 0 H ALA A 26 3.317 2.997 -0.714 1.00 0.00 H new ATOM 0 HA ALA A 26 5.494 1.231 -0.666 1.00 0.00 H new ATOM 0 HB1 ALA A 26 5.177 1.331 1.780 1.00 0.00 H new ATOM 0 HB2 ALA A 26 5.072 2.943 1.033 1.00 0.00 H new ATOM 0 HB3 ALA A 26 3.589 2.097 1.537 1.00 0.00 H new ATOM 398 N HIS A 27 2.600 -0.173 -0.486 1.00 0.00 N ATOM 399 CA HIS A 27 1.896 -1.448 -0.436 1.00 0.00 C ATOM 400 C HIS A 27 2.383 -2.377 -1.541 1.00 0.00 C ATOM 401 O HIS A 27 2.917 -3.451 -1.270 1.00 0.00 O ATOM 402 CB HIS A 27 0.388 -1.221 -0.564 1.00 0.00 C ATOM 403 CG HIS A 27 -0.417 -2.485 -0.558 1.00 0.00 C ATOM 404 ND1 HIS A 27 -1.033 -2.998 0.561 1.00 0.00 N ATOM 405 CD2 HIS A 27 -0.706 -3.342 -1.572 1.00 0.00 C ATOM 406 CE1 HIS A 27 -1.663 -4.125 0.203 1.00 0.00 C ATOM 407 NE2 HIS A 27 -1.497 -4.378 -1.081 1.00 0.00 N ATOM 0 H HIS A 27 2.028 0.612 -0.798 1.00 0.00 H new ATOM 0 HA HIS A 27 2.104 -1.919 0.525 1.00 0.00 H new ATOM 0 HB2 HIS A 27 0.055 -0.585 0.256 1.00 0.00 H new ATOM 0 HB3 HIS A 27 0.189 -0.679 -1.488 1.00 0.00 H new ATOM 0 HD1 HIS A 27 -1.013 -2.592 1.497 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -0.375 -3.237 -2.595 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -2.233 -4.746 0.878 1.00 0.00 H new ATOM 415 N LYS A 28 2.202 -1.955 -2.788 1.00 0.00 N ATOM 416 CA LYS A 28 2.631 -2.754 -3.927 1.00 0.00 C ATOM 417 C LYS A 28 4.147 -2.932 -3.930 1.00 0.00 C ATOM 418 O LYS A 28 4.675 -3.828 -4.588 1.00 0.00 O ATOM 419 CB LYS A 28 2.176 -2.102 -5.237 1.00 0.00 C ATOM 420 CG LYS A 28 1.039 -2.842 -5.921 1.00 0.00 C ATOM 421 CD LYS A 28 -0.214 -2.859 -5.060 1.00 0.00 C ATOM 422 CE LYS A 28 -1.472 -2.728 -5.903 1.00 0.00 C ATOM 423 NZ LYS A 28 -1.687 -3.922 -6.768 1.00 0.00 N ATOM 0 H LYS A 28 1.763 -1.068 -3.034 1.00 0.00 H new ATOM 0 HA LYS A 28 2.170 -3.738 -3.841 1.00 0.00 H new ATOM 0 HB2 LYS A 28 1.862 -1.078 -5.034 1.00 0.00 H new ATOM 0 HB3 LYS A 28 3.024 -2.046 -5.919 1.00 0.00 H new ATOM 0 HG2 LYS A 28 0.818 -2.367 -6.877 1.00 0.00 H new ATOM 0 HG3 LYS A 28 1.347 -3.865 -6.137 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -0.252 -3.787 -4.490 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -0.172 -2.043 -4.338 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -2.334 -2.593 -5.250 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -1.401 -1.836 -6.526 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -2.555 -3.794 -7.327 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -0.876 -4.037 -7.409 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -1.781 -4.770 -6.173 1.00 0.00 H new ATOM 437 N GLN A 29 4.843 -2.075 -3.188 1.00 0.00 N ATOM 438 CA GLN A 29 6.295 -2.141 -3.105 1.00 0.00 C ATOM 439 C GLN A 29 6.747 -3.452 -2.469 1.00 0.00 C ATOM 440 O GLN A 29 7.384 -4.280 -3.120 1.00 0.00 O ATOM 441 CB GLN A 29 6.835 -0.958 -2.301 1.00 0.00 C ATOM 442 CG GLN A 29 7.127 0.271 -3.146 1.00 0.00 C ATOM 443 CD GLN A 29 8.112 -0.011 -4.264 1.00 0.00 C ATOM 444 OE1 GLN A 29 9.326 0.048 -4.066 1.00 0.00 O ATOM 445 NE2 GLN A 29 7.593 -0.320 -5.446 1.00 0.00 N ATOM 0 H GLN A 29 4.423 -1.327 -2.636 1.00 0.00 H new ATOM 0 HA GLN A 29 6.693 -2.095 -4.119 1.00 0.00 H new ATOM 0 HB2 GLN A 29 6.112 -0.694 -1.529 1.00 0.00 H new ATOM 0 HB3 GLN A 29 7.749 -1.263 -1.791 1.00 0.00 H new ATOM 0 HG2 GLN A 29 6.196 0.644 -3.573 1.00 0.00 H new ATOM 0 HG3 GLN A 29 7.524 1.060 -2.508 1.00 0.00 H new ATOM 0 HE21 GLN A 29 6.581 -0.357 -5.564 1.00 0.00 H new ATOM 0 HE22 GLN A 29 8.207 -0.520 -6.236 1.00 0.00 H new ATOM 454 N PHE A 30 6.424 -3.631 -1.192 1.00 0.00 N ATOM 455 CA PHE A 30 6.811 -4.839 -0.472 1.00 0.00 C ATOM 456 C PHE A 30 5.811 -5.195 0.626 1.00 0.00 C ATOM 457 O PHE A 30 6.134 -5.943 1.548 1.00 0.00 O ATOM 458 CB PHE A 30 8.192 -4.659 0.149 1.00 0.00 C ATOM 459 CG PHE A 30 8.522 -3.235 0.505 1.00 0.00 C ATOM 460 CD1 PHE A 30 7.596 -2.441 1.163 1.00 0.00 C ATOM 461 CD2 PHE A 30 9.755 -2.694 0.180 1.00 0.00 C ATOM 462 CE1 PHE A 30 7.896 -1.132 1.490 1.00 0.00 C ATOM 463 CE2 PHE A 30 10.059 -1.385 0.505 1.00 0.00 C ATOM 464 CZ PHE A 30 9.129 -0.603 1.161 1.00 0.00 C ATOM 0 H PHE A 30 5.897 -2.957 -0.636 1.00 0.00 H new ATOM 0 HA PHE A 30 6.828 -5.654 -1.195 1.00 0.00 H new ATOM 0 HB2 PHE A 30 8.258 -5.272 1.048 1.00 0.00 H new ATOM 0 HB3 PHE A 30 8.943 -5.032 -0.547 1.00 0.00 H new ATOM 0 HD1 PHE A 30 6.630 -2.849 1.423 1.00 0.00 H new ATOM 0 HD2 PHE A 30 10.487 -3.301 -0.333 1.00 0.00 H new ATOM 0 HE1 PHE A 30 7.166 -0.523 2.003 1.00 0.00 H new ATOM 0 HE2 PHE A 30 11.024 -0.974 0.246 1.00 0.00 H new ATOM 0 HZ PHE A 30 9.365 0.420 1.416 1.00 0.00 H new ATOM 474 N TYR A 31 4.602 -4.659 0.529 1.00 0.00 N ATOM 475 CA TYR A 31 3.570 -4.932 1.525 1.00 0.00 C ATOM 476 C TYR A 31 2.473 -5.821 0.948 1.00 0.00 C ATOM 477 O TYR A 31 1.794 -6.539 1.682 1.00 0.00 O ATOM 478 CB TYR A 31 2.969 -3.622 2.040 1.00 0.00 C ATOM 479 CG TYR A 31 2.923 -3.529 3.548 1.00 0.00 C ATOM 480 CD1 TYR A 31 4.091 -3.534 4.300 1.00 0.00 C ATOM 481 CD2 TYR A 31 1.710 -3.436 4.221 1.00 0.00 C ATOM 482 CE1 TYR A 31 4.052 -3.450 5.679 1.00 0.00 C ATOM 483 CE2 TYR A 31 1.664 -3.351 5.599 1.00 0.00 C ATOM 484 CZ TYR A 31 2.838 -3.357 6.323 1.00 0.00 C ATOM 485 OH TYR A 31 2.795 -3.273 7.696 1.00 0.00 O ATOM 0 H TYR A 31 4.311 -4.036 -0.224 1.00 0.00 H new ATOM 0 HA TYR A 31 4.035 -5.461 2.357 1.00 0.00 H new ATOM 0 HB2 TYR A 31 3.551 -2.787 1.650 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.958 -3.517 1.647 1.00 0.00 H new ATOM 0 HD1 TYR A 31 5.045 -3.605 3.799 1.00 0.00 H new ATOM 0 HD2 TYR A 31 0.789 -3.430 3.657 1.00 0.00 H new ATOM 0 HE1 TYR A 31 4.969 -3.457 6.249 1.00 0.00 H new ATOM 0 HE2 TYR A 31 0.714 -3.280 6.107 1.00 0.00 H new ATOM 0 HH TYR A 31 1.862 -3.212 7.991 1.00 0.00 H new ATOM 495 N CYS A 32 2.305 -5.767 -0.368 1.00 0.00 N ATOM 496 CA CYS A 32 1.291 -6.565 -1.042 1.00 0.00 C ATOM 497 C CYS A 32 1.638 -8.050 -0.983 1.00 0.00 C ATOM 498 O CYS A 32 2.808 -8.421 -0.894 1.00 0.00 O ATOM 499 CB CYS A 32 1.151 -6.119 -2.498 1.00 0.00 C ATOM 500 SG CYS A 32 -0.324 -6.781 -3.337 1.00 0.00 S ATOM 0 H CYS A 32 2.859 -5.178 -0.989 1.00 0.00 H new ATOM 0 HA CYS A 32 0.342 -6.413 -0.528 1.00 0.00 H new ATOM 0 HB2 CYS A 32 1.118 -5.030 -2.532 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.039 -6.428 -3.049 1.00 0.00 H new ATOM 0 HG CYS A 32 -1.256 -7.009 -2.460 1.00 0.00 H new