USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=14 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= 0.322 USER MOD Set 1.2: A 14 CYS SG : rot 144:sc= 0.38 USER MOD Set 1.3: A 27 HIS : no HE2:sc= -0.806 K(o=-0.017,f=-2.6) USER MOD Set 1.4: A 32 HIS : no HD1:sc= 0.0867 K(o=-0.017,f=-2.6) USER MOD Single : A 9 LYS NZ :NH3+ 166:sc= 0.849 (180deg=0.458) 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 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+ -158:sc= -0.112 (180deg=-0.546) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 66:sc= 0.924 USER MOD Single : A 28 LYS NZ :NH3+ -171:sc= -0.0248 (180deg=-0.17) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 111 N LYS A 9 -5.822 2.811 -1.245 1.00 0.00 N ATOM 112 CA LYS A 9 -4.700 2.553 -0.346 1.00 0.00 C ATOM 113 C LYS A 9 -5.082 1.534 0.725 1.00 0.00 C ATOM 114 O LYS A 9 -4.852 1.751 1.913 1.00 0.00 O ATOM 115 CB LYS A 9 -4.227 3.845 0.327 1.00 0.00 C ATOM 116 CG LYS A 9 -4.408 5.093 -0.516 1.00 0.00 C ATOM 117 CD LYS A 9 -3.463 6.201 -0.082 1.00 0.00 C ATOM 118 CE LYS A 9 -4.157 7.204 0.826 1.00 0.00 C ATOM 119 NZ LYS A 9 -5.009 6.535 1.848 1.00 0.00 N ATOM 0 HA LYS A 9 -3.887 2.149 -0.948 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -4.770 3.972 1.264 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -3.172 3.743 0.581 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -4.232 4.853 -1.565 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -5.438 5.440 -0.437 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -2.609 5.768 0.439 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -3.074 6.714 -0.962 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -3.409 7.820 1.325 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -4.771 7.874 0.224 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -5.272 7.221 2.584 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -5.870 6.167 1.395 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -4.481 5.749 2.279 1.00 0.00 H new ATOM 133 N TYR A 10 -5.666 0.420 0.298 1.00 0.00 N ATOM 134 CA TYR A 10 -6.077 -0.626 1.228 1.00 0.00 C ATOM 135 C TYR A 10 -6.138 -1.982 0.532 1.00 0.00 C ATOM 136 O TYR A 10 -6.761 -2.120 -0.521 1.00 0.00 O ATOM 137 CB TYR A 10 -7.441 -0.290 1.835 1.00 0.00 C ATOM 138 CG TYR A 10 -7.915 -1.295 2.861 1.00 0.00 C ATOM 139 CD1 TYR A 10 -8.330 -2.564 2.478 1.00 0.00 C ATOM 140 CD2 TYR A 10 -7.947 -0.974 4.212 1.00 0.00 C ATOM 141 CE1 TYR A 10 -8.764 -3.485 3.412 1.00 0.00 C ATOM 142 CE2 TYR A 10 -8.379 -1.889 5.153 1.00 0.00 C ATOM 143 CZ TYR A 10 -8.787 -3.143 4.748 1.00 0.00 C ATOM 144 OH TYR A 10 -9.219 -4.057 5.681 1.00 0.00 O ATOM 0 H TYR A 10 -5.865 0.218 -0.682 1.00 0.00 H new ATOM 0 HA TYR A 10 -5.335 -0.680 2.024 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -7.389 0.694 2.301 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -8.179 -0.225 1.035 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -8.313 -2.835 1.433 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -7.629 0.007 4.532 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -9.084 -4.468 3.098 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -8.397 -1.624 6.200 1.00 0.00 H new ATOM 0 HH TYR A 10 -9.172 -3.659 6.575 1.00 0.00 H new ATOM 154 N CYS A 11 -5.496 -2.981 1.128 1.00 0.00 N ATOM 155 CA CYS A 11 -5.490 -4.324 0.558 1.00 0.00 C ATOM 156 C CYS A 11 -6.586 -5.184 1.174 1.00 0.00 C ATOM 157 O CYS A 11 -6.642 -5.362 2.391 1.00 0.00 O ATOM 158 CB CYS A 11 -4.134 -5.002 0.761 1.00 0.00 C ATOM 159 SG CYS A 11 -3.827 -6.389 -0.381 1.00 0.00 S ATOM 0 H CYS A 11 -4.976 -2.888 2.000 1.00 0.00 H new ATOM 0 HA CYS A 11 -5.678 -4.223 -0.511 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.345 -4.260 0.637 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -4.070 -5.367 1.786 1.00 0.00 H new ATOM 0 HG CYS A 11 -3.114 -7.296 0.219 1.00 0.00 H new ATOM 164 N SER A 12 -7.452 -5.720 0.323 1.00 0.00 N ATOM 165 CA SER A 12 -8.544 -6.571 0.780 1.00 0.00 C ATOM 166 C SER A 12 -8.040 -7.981 1.077 1.00 0.00 C ATOM 167 O SER A 12 -8.661 -8.725 1.834 1.00 0.00 O ATOM 168 CB SER A 12 -9.653 -6.623 -0.272 1.00 0.00 C ATOM 169 OG SER A 12 -9.246 -7.369 -1.406 1.00 0.00 O ATOM 0 H SER A 12 -7.420 -5.581 -0.687 1.00 0.00 H new ATOM 0 HA SER A 12 -8.947 -6.145 1.699 1.00 0.00 H new ATOM 0 HB2 SER A 12 -10.548 -7.071 0.160 1.00 0.00 H new ATOM 0 HB3 SER A 12 -9.919 -5.610 -0.575 1.00 0.00 H new ATOM 0 HG SER A 12 -9.973 -7.389 -2.063 1.00 0.00 H new ATOM 175 N THR A 13 -6.909 -8.340 0.474 1.00 0.00 N ATOM 176 CA THR A 13 -6.322 -9.657 0.671 1.00 0.00 C ATOM 177 C THR A 13 -5.514 -9.710 1.964 1.00 0.00 C ATOM 178 O THR A 13 -5.562 -10.698 2.696 1.00 0.00 O ATOM 179 CB THR A 13 -5.429 -10.024 -0.516 1.00 0.00 C ATOM 180 OG1 THR A 13 -6.105 -9.795 -1.740 1.00 0.00 O ATOM 181 CG2 THR A 13 -4.980 -11.469 -0.503 1.00 0.00 C ATOM 0 H THR A 13 -6.382 -7.734 -0.155 1.00 0.00 H new ATOM 0 HA THR A 13 -7.135 -10.379 0.744 1.00 0.00 H new ATOM 0 HB THR A 13 -4.549 -9.387 -0.424 1.00 0.00 H new ATOM 0 HG1 THR A 13 -5.518 -10.034 -2.488 1.00 0.00 H new ATOM 0 HG21 THR A 13 -4.350 -11.662 -1.372 1.00 0.00 H new ATOM 0 HG22 THR A 13 -4.413 -11.666 0.407 1.00 0.00 H new ATOM 0 HG23 THR A 13 -5.853 -12.121 -0.535 1.00 0.00 H new ATOM 189 N CYS A 14 -4.767 -8.644 2.241 1.00 0.00 N ATOM 190 CA CYS A 14 -3.950 -8.581 3.448 1.00 0.00 C ATOM 191 C CYS A 14 -4.620 -7.745 4.535 1.00 0.00 C ATOM 192 O CYS A 14 -4.086 -7.605 5.636 1.00 0.00 O ATOM 193 CB CYS A 14 -2.574 -8.001 3.125 1.00 0.00 C ATOM 194 SG CYS A 14 -1.730 -8.820 1.735 1.00 0.00 S ATOM 0 H CYS A 14 -4.711 -7.816 1.648 1.00 0.00 H new ATOM 0 HA CYS A 14 -3.837 -9.598 3.824 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -2.683 -6.941 2.896 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.944 -8.073 4.012 1.00 0.00 H new ATOM 0 HG CYS A 14 -1.064 -7.938 1.051 1.00 0.00 H new ATOM 199 N ASP A 15 -5.788 -7.187 4.226 1.00 0.00 N ATOM 200 CA ASP A 15 -6.520 -6.366 5.181 1.00 0.00 C ATOM 201 C ASP A 15 -5.629 -5.267 5.749 1.00 0.00 C ATOM 202 O ASP A 15 -5.696 -4.946 6.934 1.00 0.00 O ATOM 203 CB ASP A 15 -7.070 -7.235 6.308 1.00 0.00 C ATOM 204 CG ASP A 15 -8.052 -8.277 5.810 1.00 0.00 C ATOM 205 OD1 ASP A 15 -7.601 -9.285 5.226 1.00 0.00 O ATOM 206 OD2 ASP A 15 -9.271 -8.086 6.005 1.00 0.00 O ATOM 0 H ASP A 15 -6.246 -7.290 3.321 1.00 0.00 H new ATOM 0 HA ASP A 15 -7.352 -5.894 4.659 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -6.244 -7.732 6.816 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -7.561 -6.600 7.045 1.00 0.00 H new ATOM 211 N ILE A 16 -4.792 -4.698 4.888 1.00 0.00 N ATOM 212 CA ILE A 16 -3.881 -3.635 5.292 1.00 0.00 C ATOM 213 C ILE A 16 -4.304 -2.301 4.688 1.00 0.00 C ATOM 214 O ILE A 16 -5.085 -2.259 3.737 1.00 0.00 O ATOM 215 CB ILE A 16 -2.431 -3.942 4.865 1.00 0.00 C ATOM 216 CG1 ILE A 16 -2.096 -5.410 5.129 1.00 0.00 C ATOM 217 CG2 ILE A 16 -1.457 -3.031 5.599 1.00 0.00 C ATOM 218 CD1 ILE A 16 -2.092 -5.777 6.597 1.00 0.00 C ATOM 0 H ILE A 16 -4.726 -4.957 3.904 1.00 0.00 H new ATOM 0 HA ILE A 16 -3.924 -3.574 6.379 1.00 0.00 H new ATOM 0 HB ILE A 16 -2.338 -3.755 3.795 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -2.819 -6.038 4.608 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -1.117 -5.632 4.705 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -0.438 -3.260 5.286 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -1.683 -1.991 5.363 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -1.551 -3.188 6.673 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -1.846 -6.833 6.707 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -1.349 -5.175 7.120 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -3.078 -5.587 7.022 1.00 0.00 H new ATOM 230 N SER A 17 -3.786 -1.213 5.244 1.00 0.00 N ATOM 231 CA SER A 17 -4.113 0.120 4.756 1.00 0.00 C ATOM 232 C SER A 17 -2.849 0.932 4.494 1.00 0.00 C ATOM 233 O SER A 17 -1.777 0.616 5.011 1.00 0.00 O ATOM 234 CB SER A 17 -5.002 0.851 5.765 1.00 0.00 C ATOM 235 OG SER A 17 -4.784 0.372 7.080 1.00 0.00 O ATOM 0 H SER A 17 -3.139 -1.228 6.032 1.00 0.00 H new ATOM 0 HA SER A 17 -4.653 0.011 3.816 1.00 0.00 H new ATOM 0 HB2 SER A 17 -4.797 1.921 5.726 1.00 0.00 H new ATOM 0 HB3 SER A 17 -6.050 0.717 5.495 1.00 0.00 H new ATOM 0 HG SER A 17 -5.363 0.857 7.705 1.00 0.00 H new ATOM 241 N PHE A 18 -2.983 1.977 3.685 1.00 0.00 N ATOM 242 CA PHE A 18 -1.864 2.834 3.344 1.00 0.00 C ATOM 243 C PHE A 18 -2.312 4.290 3.268 1.00 0.00 C ATOM 244 O PHE A 18 -3.381 4.592 2.746 1.00 0.00 O ATOM 245 CB PHE A 18 -1.272 2.401 2.004 1.00 0.00 C ATOM 246 CG PHE A 18 -0.622 1.048 2.045 1.00 0.00 C ATOM 247 CD1 PHE A 18 0.441 0.796 2.897 1.00 0.00 C ATOM 248 CD2 PHE A 18 -1.079 0.024 1.230 1.00 0.00 C ATOM 249 CE1 PHE A 18 1.035 -0.451 2.936 1.00 0.00 C ATOM 250 CE2 PHE A 18 -0.490 -1.225 1.264 1.00 0.00 C ATOM 251 CZ PHE A 18 0.569 -1.463 2.118 1.00 0.00 C ATOM 0 H PHE A 18 -3.866 2.249 3.252 1.00 0.00 H new ATOM 0 HA PHE A 18 -1.104 2.744 4.120 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -2.062 2.393 1.253 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -0.536 3.139 1.685 1.00 0.00 H new ATOM 0 HD1 PHE A 18 0.810 1.583 3.538 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -1.906 0.205 0.560 1.00 0.00 H new ATOM 0 HE1 PHE A 18 1.863 -0.635 3.605 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -0.857 -2.014 0.624 1.00 0.00 H new ATOM 0 HZ PHE A 18 1.032 -2.438 2.147 1.00 0.00 H new ATOM 261 N ASN A 19 -1.490 5.188 3.788 1.00 0.00 N ATOM 262 CA ASN A 19 -1.813 6.611 3.765 1.00 0.00 C ATOM 263 C ASN A 19 -1.168 7.296 2.562 1.00 0.00 C ATOM 264 O ASN A 19 -1.072 8.521 2.510 1.00 0.00 O ATOM 265 CB ASN A 19 -1.355 7.283 5.060 1.00 0.00 C ATOM 266 CG ASN A 19 -2.452 7.333 6.105 1.00 0.00 C ATOM 267 OD1 ASN A 19 -3.006 8.394 6.391 1.00 0.00 O ATOM 268 ND2 ASN A 19 -2.771 6.180 6.683 1.00 0.00 N ATOM 0 H ASN A 19 -0.599 4.961 4.229 1.00 0.00 H new ATOM 0 HA ASN A 19 -2.895 6.711 3.679 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -0.498 6.743 5.463 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -1.019 8.297 4.841 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -3.501 6.151 7.394 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -2.286 5.324 6.415 1.00 0.00 H new ATOM 275 N TYR A 20 -0.734 6.493 1.594 1.00 0.00 N ATOM 276 CA TYR A 20 -0.105 7.010 0.390 1.00 0.00 C ATOM 277 C TYR A 20 -0.288 6.033 -0.763 1.00 0.00 C ATOM 278 O TYR A 20 0.174 4.894 -0.702 1.00 0.00 O ATOM 279 CB TYR A 20 1.383 7.259 0.631 1.00 0.00 C ATOM 280 CG TYR A 20 1.666 8.480 1.478 1.00 0.00 C ATOM 281 CD1 TYR A 20 1.351 9.754 1.022 1.00 0.00 C ATOM 282 CD2 TYR A 20 2.247 8.357 2.734 1.00 0.00 C ATOM 283 CE1 TYR A 20 1.610 10.871 1.793 1.00 0.00 C ATOM 284 CE2 TYR A 20 2.507 9.469 3.512 1.00 0.00 C ATOM 285 CZ TYR A 20 2.187 10.723 3.037 1.00 0.00 C ATOM 286 OH TYR A 20 2.445 11.834 3.808 1.00 0.00 O ATOM 0 H TYR A 20 -0.809 5.476 1.624 1.00 0.00 H new ATOM 0 HA TYR A 20 -0.582 7.955 0.131 1.00 0.00 H new ATOM 0 HB2 TYR A 20 1.815 6.383 1.116 1.00 0.00 H new ATOM 0 HB3 TYR A 20 1.884 7.371 -0.331 1.00 0.00 H new ATOM 0 HD1 TYR A 20 0.897 9.873 0.050 1.00 0.00 H new ATOM 0 HD2 TYR A 20 2.500 7.376 3.108 1.00 0.00 H new ATOM 0 HE1 TYR A 20 1.362 11.855 1.423 1.00 0.00 H new ATOM 0 HE2 TYR A 20 2.958 9.356 4.487 1.00 0.00 H new ATOM 0 HH TYR A 20 2.852 11.557 4.656 1.00 0.00 H new ATOM 296 N VAL A 21 -0.966 6.482 -1.813 1.00 0.00 N ATOM 297 CA VAL A 21 -1.212 5.642 -2.980 1.00 0.00 C ATOM 298 C VAL A 21 0.080 4.995 -3.468 1.00 0.00 C ATOM 299 O VAL A 21 0.063 3.911 -4.052 1.00 0.00 O ATOM 300 CB VAL A 21 -1.841 6.443 -4.137 1.00 0.00 C ATOM 301 CG1 VAL A 21 -2.364 5.503 -5.212 1.00 0.00 C ATOM 302 CG2 VAL A 21 -2.954 7.345 -3.625 1.00 0.00 C ATOM 0 H VAL A 21 -1.355 7.422 -1.881 1.00 0.00 H new ATOM 0 HA VAL A 21 -1.913 4.868 -2.668 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.069 7.074 -4.577 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -2.805 6.085 -6.021 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -1.542 4.903 -5.602 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -3.121 4.846 -4.784 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -3.384 7.901 -4.458 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.728 6.737 -3.156 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.548 8.044 -2.893 1.00 0.00 H new ATOM 312 N LYS A 22 1.199 5.664 -3.214 1.00 0.00 N ATOM 313 CA LYS A 22 2.503 5.154 -3.616 1.00 0.00 C ATOM 314 C LYS A 22 2.833 3.876 -2.859 1.00 0.00 C ATOM 315 O LYS A 22 3.369 2.925 -3.428 1.00 0.00 O ATOM 316 CB LYS A 22 3.587 6.205 -3.369 1.00 0.00 C ATOM 317 CG LYS A 22 3.294 7.547 -4.020 1.00 0.00 C ATOM 318 CD LYS A 22 2.791 8.563 -3.007 1.00 0.00 C ATOM 319 CE LYS A 22 1.793 9.524 -3.628 1.00 0.00 C ATOM 320 NZ LYS A 22 0.386 9.136 -3.328 1.00 0.00 N ATOM 0 H LYS A 22 1.228 6.562 -2.731 1.00 0.00 H new ATOM 0 HA LYS A 22 2.468 4.929 -4.682 1.00 0.00 H new ATOM 0 HB2 LYS A 22 3.703 6.349 -2.295 1.00 0.00 H new ATOM 0 HB3 LYS A 22 4.538 5.829 -3.745 1.00 0.00 H new ATOM 0 HG2 LYS A 22 4.198 7.925 -4.497 1.00 0.00 H new ATOM 0 HG3 LYS A 22 2.549 7.416 -4.805 1.00 0.00 H new ATOM 0 HD2 LYS A 22 2.324 8.043 -2.170 1.00 0.00 H new ATOM 0 HD3 LYS A 22 3.634 9.124 -2.604 1.00 0.00 H new ATOM 0 HE2 LYS A 22 1.979 10.531 -3.255 1.00 0.00 H new ATOM 0 HE3 LYS A 22 1.939 9.552 -4.708 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -0.249 9.556 -4.037 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 0.298 8.100 -3.355 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 0.125 9.481 -2.382 1.00 0.00 H new ATOM 334 N THR A 23 2.504 3.858 -1.572 1.00 0.00 N ATOM 335 CA THR A 23 2.762 2.691 -0.741 1.00 0.00 C ATOM 336 C THR A 23 1.874 1.531 -1.162 1.00 0.00 C ATOM 337 O THR A 23 2.315 0.383 -1.209 1.00 0.00 O ATOM 338 CB THR A 23 2.536 3.021 0.736 1.00 0.00 C ATOM 339 OG1 THR A 23 3.271 4.173 1.110 1.00 0.00 O ATOM 340 CG2 THR A 23 2.938 1.898 1.668 1.00 0.00 C ATOM 0 H THR A 23 2.060 4.636 -1.084 1.00 0.00 H new ATOM 0 HA THR A 23 3.804 2.400 -0.876 1.00 0.00 H new ATOM 0 HB THR A 23 1.463 3.187 0.834 1.00 0.00 H new ATOM 0 HG1 THR A 23 3.112 4.369 2.057 1.00 0.00 H new ATOM 0 HG21 THR A 23 2.752 2.197 2.700 1.00 0.00 H new ATOM 0 HG22 THR A 23 2.354 1.007 1.438 1.00 0.00 H new ATOM 0 HG23 THR A 23 3.998 1.680 1.539 1.00 0.00 H new ATOM 348 N TYR A 24 0.623 1.838 -1.483 1.00 0.00 N ATOM 349 CA TYR A 24 -0.317 0.818 -1.920 1.00 0.00 C ATOM 350 C TYR A 24 0.166 0.191 -3.219 1.00 0.00 C ATOM 351 O TYR A 24 -0.067 -0.989 -3.479 1.00 0.00 O ATOM 352 CB TYR A 24 -1.709 1.421 -2.108 1.00 0.00 C ATOM 353 CG TYR A 24 -2.789 0.393 -2.369 1.00 0.00 C ATOM 354 CD1 TYR A 24 -2.794 -0.826 -1.700 1.00 0.00 C ATOM 355 CD2 TYR A 24 -3.803 0.641 -3.285 1.00 0.00 C ATOM 356 CE1 TYR A 24 -3.778 -1.766 -1.937 1.00 0.00 C ATOM 357 CE2 TYR A 24 -4.792 -0.294 -3.526 1.00 0.00 C ATOM 358 CZ TYR A 24 -4.775 -1.496 -2.850 1.00 0.00 C ATOM 359 OH TYR A 24 -5.757 -2.429 -3.088 1.00 0.00 O ATOM 0 H TYR A 24 0.239 2.782 -1.449 1.00 0.00 H new ATOM 0 HA TYR A 24 -0.377 0.044 -1.155 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -1.971 1.992 -1.217 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -1.681 2.124 -2.940 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -2.016 -1.041 -0.983 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -3.819 1.580 -3.818 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -3.766 -2.708 -1.409 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -5.574 -0.084 -4.240 1.00 0.00 H new ATOM 0 HH TYR A 24 -6.300 -2.546 -2.280 1.00 0.00 H new ATOM 369 N LEU A 25 0.863 0.990 -4.022 1.00 0.00 N ATOM 370 CA LEU A 25 1.407 0.513 -5.285 1.00 0.00 C ATOM 371 C LEU A 25 2.631 -0.348 -5.023 1.00 0.00 C ATOM 372 O LEU A 25 2.805 -1.407 -5.624 1.00 0.00 O ATOM 373 CB LEU A 25 1.774 1.692 -6.190 1.00 0.00 C ATOM 374 CG LEU A 25 0.626 2.241 -7.038 1.00 0.00 C ATOM 375 CD1 LEU A 25 0.923 3.665 -7.481 1.00 0.00 C ATOM 376 CD2 LEU A 25 0.379 1.346 -8.243 1.00 0.00 C ATOM 0 H LEU A 25 1.063 1.969 -3.819 1.00 0.00 H new ATOM 0 HA LEU A 25 0.650 -0.086 -5.791 1.00 0.00 H new ATOM 0 HB2 LEU A 25 2.165 2.498 -5.569 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.580 1.382 -6.855 1.00 0.00 H new ATOM 0 HG LEU A 25 -0.277 2.254 -6.428 1.00 0.00 H new ATOM 0 HD11 LEU A 25 0.095 4.039 -8.083 1.00 0.00 H new ATOM 0 HD12 LEU A 25 1.050 4.300 -6.604 1.00 0.00 H new ATOM 0 HD13 LEU A 25 1.838 3.678 -8.074 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -0.441 1.752 -8.835 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.281 1.301 -8.854 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.120 0.343 -7.904 1.00 0.00 H new ATOM 388 N ALA A 26 3.474 0.120 -4.108 1.00 0.00 N ATOM 389 CA ALA A 26 4.682 -0.597 -3.743 1.00 0.00 C ATOM 390 C ALA A 26 4.346 -1.937 -3.099 1.00 0.00 C ATOM 391 O ALA A 26 5.091 -2.906 -3.242 1.00 0.00 O ATOM 392 CB ALA A 26 5.534 0.245 -2.805 1.00 0.00 C ATOM 0 H ALA A 26 3.338 0.997 -3.606 1.00 0.00 H new ATOM 0 HA ALA A 26 5.251 -0.791 -4.652 1.00 0.00 H new ATOM 0 HB1 ALA A 26 6.436 -0.306 -2.540 1.00 0.00 H new ATOM 0 HB2 ALA A 26 5.810 1.176 -3.301 1.00 0.00 H new ATOM 0 HB3 ALA A 26 4.967 0.469 -1.901 1.00 0.00 H new ATOM 398 N HIS A 27 3.221 -1.989 -2.389 1.00 0.00 N ATOM 399 CA HIS A 27 2.800 -3.219 -1.729 1.00 0.00 C ATOM 400 C HIS A 27 2.395 -4.274 -2.756 1.00 0.00 C ATOM 401 O HIS A 27 2.719 -5.452 -2.610 1.00 0.00 O ATOM 402 CB HIS A 27 1.637 -2.948 -0.770 1.00 0.00 C ATOM 403 CG HIS A 27 0.997 -4.197 -0.248 1.00 0.00 C ATOM 404 ND1 HIS A 27 1.522 -4.962 0.770 1.00 0.00 N ATOM 405 CD2 HIS A 27 -0.131 -4.833 -0.649 1.00 0.00 C ATOM 406 CE1 HIS A 27 0.718 -6.019 0.945 1.00 0.00 C ATOM 407 NE2 HIS A 27 -0.301 -5.986 0.109 1.00 0.00 N ATOM 0 H HIS A 27 2.590 -1.199 -2.257 1.00 0.00 H new ATOM 0 HA HIS A 27 3.646 -3.598 -1.155 1.00 0.00 H new ATOM 0 HB2 HIS A 27 1.998 -2.355 0.070 1.00 0.00 H new ATOM 0 HB3 HIS A 27 0.884 -2.349 -1.283 1.00 0.00 H new ATOM 0 HD1 HIS A 27 2.372 -4.760 1.297 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -0.793 -4.497 -1.433 1.00 0.00 H new ATOM 0 HE1 HIS A 27 0.883 -6.797 1.676 1.00 0.00 H new ATOM 415 N LYS A 28 1.683 -3.847 -3.791 1.00 0.00 N ATOM 416 CA LYS A 28 1.234 -4.760 -4.836 1.00 0.00 C ATOM 417 C LYS A 28 2.395 -5.172 -5.733 1.00 0.00 C ATOM 418 O LYS A 28 2.450 -6.304 -6.213 1.00 0.00 O ATOM 419 CB LYS A 28 0.132 -4.108 -5.674 1.00 0.00 C ATOM 420 CG LYS A 28 -0.894 -5.097 -6.203 1.00 0.00 C ATOM 421 CD LYS A 28 -2.111 -5.175 -5.296 1.00 0.00 C ATOM 422 CE LYS A 28 -3.256 -4.328 -5.827 1.00 0.00 C ATOM 423 NZ LYS A 28 -2.834 -2.925 -6.090 1.00 0.00 N ATOM 0 H LYS A 28 1.404 -2.876 -3.930 1.00 0.00 H new ATOM 0 HA LYS A 28 0.834 -5.653 -4.356 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -0.377 -3.357 -5.069 1.00 0.00 H new ATOM 0 HB3 LYS A 28 0.588 -3.585 -6.515 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -1.204 -4.800 -7.205 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -0.439 -6.084 -6.289 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -2.435 -6.212 -5.208 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -1.842 -4.839 -4.295 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -3.638 -4.770 -6.747 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -4.074 -4.332 -5.107 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -3.671 -2.345 -6.304 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -2.354 -2.544 -5.250 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -2.183 -2.905 -6.900 1.00 0.00 H new ATOM 437 N GLN A 29 3.319 -4.244 -5.962 1.00 0.00 N ATOM 438 CA GLN A 29 4.477 -4.509 -6.808 1.00 0.00 C ATOM 439 C GLN A 29 5.613 -5.168 -6.023 1.00 0.00 C ATOM 440 O GLN A 29 6.569 -5.669 -6.614 1.00 0.00 O ATOM 441 CB GLN A 29 4.972 -3.209 -7.445 1.00 0.00 C ATOM 442 CG GLN A 29 5.379 -3.362 -8.902 1.00 0.00 C ATOM 443 CD GLN A 29 5.887 -2.068 -9.505 1.00 0.00 C ATOM 444 OE1 GLN A 29 6.941 -1.563 -9.119 1.00 0.00 O ATOM 445 NE2 GLN A 29 5.139 -1.524 -10.457 1.00 0.00 N ATOM 0 H GLN A 29 3.288 -3.302 -5.573 1.00 0.00 H new ATOM 0 HA GLN A 29 4.163 -5.202 -7.589 1.00 0.00 H new ATOM 0 HB2 GLN A 29 4.187 -2.457 -7.373 1.00 0.00 H new ATOM 0 HB3 GLN A 29 5.824 -2.836 -6.876 1.00 0.00 H new ATOM 0 HG2 GLN A 29 6.154 -4.124 -8.980 1.00 0.00 H new ATOM 0 HG3 GLN A 29 4.525 -3.716 -9.479 1.00 0.00 H new ATOM 0 HE21 GLN A 29 4.272 -1.977 -10.746 1.00 0.00 H new ATOM 0 HE22 GLN A 29 5.431 -0.653 -10.900 1.00 0.00 H new ATOM 454 N PHE A 30 5.513 -5.158 -4.695 1.00 0.00 N ATOM 455 CA PHE A 30 6.548 -5.752 -3.853 1.00 0.00 C ATOM 456 C PHE A 30 6.018 -6.955 -3.077 1.00 0.00 C ATOM 457 O PHE A 30 6.631 -8.023 -3.078 1.00 0.00 O ATOM 458 CB PHE A 30 7.100 -4.710 -2.880 1.00 0.00 C ATOM 459 CG PHE A 30 8.467 -5.046 -2.353 1.00 0.00 C ATOM 460 CD1 PHE A 30 8.666 -6.175 -1.575 1.00 0.00 C ATOM 461 CD2 PHE A 30 9.552 -4.231 -2.637 1.00 0.00 C ATOM 462 CE1 PHE A 30 9.922 -6.486 -1.090 1.00 0.00 C ATOM 463 CE2 PHE A 30 10.810 -4.538 -2.155 1.00 0.00 C ATOM 464 CZ PHE A 30 10.996 -5.666 -1.380 1.00 0.00 C ATOM 0 H PHE A 30 4.732 -4.748 -4.183 1.00 0.00 H new ATOM 0 HA PHE A 30 7.348 -6.098 -4.507 1.00 0.00 H new ATOM 0 HB2 PHE A 30 7.140 -3.743 -3.380 1.00 0.00 H new ATOM 0 HB3 PHE A 30 6.411 -4.607 -2.041 1.00 0.00 H new ATOM 0 HD1 PHE A 30 7.830 -6.819 -1.345 1.00 0.00 H new ATOM 0 HD2 PHE A 30 9.412 -3.347 -3.241 1.00 0.00 H new ATOM 0 HE1 PHE A 30 10.064 -7.369 -0.485 1.00 0.00 H new ATOM 0 HE2 PHE A 30 11.648 -3.896 -2.384 1.00 0.00 H new ATOM 0 HZ PHE A 30 11.978 -5.907 -1.001 1.00 0.00 H new ATOM 474 N TYR A 31 4.883 -6.777 -2.410 1.00 0.00 N ATOM 475 CA TYR A 31 4.284 -7.849 -1.623 1.00 0.00 C ATOM 476 C TYR A 31 3.624 -8.891 -2.521 1.00 0.00 C ATOM 477 O TYR A 31 3.765 -10.093 -2.299 1.00 0.00 O ATOM 478 CB TYR A 31 3.254 -7.280 -0.646 1.00 0.00 C ATOM 479 CG TYR A 31 3.207 -8.009 0.678 1.00 0.00 C ATOM 480 CD1 TYR A 31 4.056 -7.653 1.720 1.00 0.00 C ATOM 481 CD2 TYR A 31 2.315 -9.053 0.887 1.00 0.00 C ATOM 482 CE1 TYR A 31 4.016 -8.317 2.931 1.00 0.00 C ATOM 483 CE2 TYR A 31 2.269 -9.722 2.095 1.00 0.00 C ATOM 484 CZ TYR A 31 3.121 -9.350 3.113 1.00 0.00 C ATOM 485 OH TYR A 31 3.079 -10.014 4.318 1.00 0.00 O ATOM 0 H TYR A 31 4.360 -5.902 -2.398 1.00 0.00 H new ATOM 0 HA TYR A 31 5.082 -8.335 -1.062 1.00 0.00 H new ATOM 0 HB2 TYR A 31 3.480 -6.229 -0.465 1.00 0.00 H new ATOM 0 HB3 TYR A 31 2.267 -7.319 -1.108 1.00 0.00 H new ATOM 0 HD1 TYR A 31 4.758 -6.844 1.581 1.00 0.00 H new ATOM 0 HD2 TYR A 31 1.646 -9.347 0.092 1.00 0.00 H new ATOM 0 HE1 TYR A 31 4.682 -8.028 3.731 1.00 0.00 H new ATOM 0 HE2 TYR A 31 1.570 -10.532 2.241 1.00 0.00 H new ATOM 0 HH TYR A 31 2.394 -10.713 4.282 1.00 0.00 H new ATOM 495 N HIS A 32 2.903 -8.425 -3.535 1.00 0.00 N ATOM 496 CA HIS A 32 2.222 -9.323 -4.460 1.00 0.00 C ATOM 497 C HIS A 32 3.015 -9.496 -5.754 1.00 0.00 C ATOM 498 O HIS A 32 2.470 -9.916 -6.774 1.00 0.00 O ATOM 499 CB HIS A 32 0.820 -8.796 -4.772 1.00 0.00 C ATOM 500 CG HIS A 32 -0.084 -8.762 -3.579 1.00 0.00 C ATOM 501 ND1 HIS A 32 -1.037 -9.720 -3.309 1.00 0.00 N ATOM 502 CD2 HIS A 32 -0.169 -7.856 -2.572 1.00 0.00 C ATOM 503 CE1 HIS A 32 -1.657 -9.374 -2.172 1.00 0.00 C ATOM 504 NE2 HIS A 32 -1.166 -8.251 -1.685 1.00 0.00 N ATOM 0 H HIS A 32 2.775 -7.433 -3.737 1.00 0.00 H new ATOM 0 HA HIS A 32 2.142 -10.298 -3.980 1.00 0.00 H new ATOM 0 HB2 HIS A 32 0.902 -7.790 -5.185 1.00 0.00 H new ATOM 0 HB3 HIS A 32 0.369 -9.421 -5.542 1.00 0.00 H new ATOM 0 HD2 HIS A 32 0.440 -6.970 -2.475 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -2.454 -9.941 -1.715 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -1.457 -7.771 -0.833 1.00 0.00 H new