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 -152:sc= 0.469 USER MOD Set 1.2: A 14 CYS SG : rot -135:sc= 0.968 USER MOD Set 1.3: A 27 HIS : no HE2:sc= -3.67! K(o=-2.3!,f=-2.9) USER MOD Set 1.4: A 32 HIS : no HD1:sc= -0.0294 K(o=-2.3,f=-4.4) USER MOD Single : A 9 LYS NZ :NH3+ -173:sc= 0.0402 (180deg=0.0349) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 78:sc= 0.298 USER MOD Single : A 24 TYR OH : rot 59:sc= 0.0879 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= -1.57 X(o=-1.6,f=-1.9) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 111 N LYS A 9 -5.903 3.004 -1.174 1.00 0.00 N ATOM 112 CA LYS A 9 -4.681 2.528 -0.533 1.00 0.00 C ATOM 113 C LYS A 9 -5.007 1.539 0.585 1.00 0.00 C ATOM 114 O LYS A 9 -4.707 1.778 1.755 1.00 0.00 O ATOM 115 CB LYS A 9 -3.864 3.707 0.019 1.00 0.00 C ATOM 116 CG LYS A 9 -4.544 5.060 -0.123 1.00 0.00 C ATOM 117 CD LYS A 9 -3.706 6.175 0.485 1.00 0.00 C ATOM 118 CE LYS A 9 -3.916 7.493 -0.244 1.00 0.00 C ATOM 119 NZ LYS A 9 -4.608 8.497 0.612 1.00 0.00 N ATOM 0 HA LYS A 9 -4.082 2.014 -1.285 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -3.655 3.527 1.074 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -2.903 3.740 -0.495 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -4.720 5.270 -1.178 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -5.519 5.031 0.363 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -3.966 6.295 1.537 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -2.652 5.901 0.447 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -2.952 7.890 -0.562 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -4.502 7.319 -1.146 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -4.838 9.337 0.044 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -5.484 8.085 0.991 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -3.985 8.771 1.399 1.00 0.00 H new ATOM 133 N TYR A 10 -5.626 0.425 0.209 1.00 0.00 N ATOM 134 CA TYR A 10 -6.000 -0.611 1.166 1.00 0.00 C ATOM 135 C TYR A 10 -6.080 -1.966 0.475 1.00 0.00 C ATOM 136 O TYR A 10 -6.765 -2.114 -0.538 1.00 0.00 O ATOM 137 CB TYR A 10 -7.345 -0.274 1.814 1.00 0.00 C ATOM 138 CG TYR A 10 -7.666 -1.119 3.027 1.00 0.00 C ATOM 139 CD1 TYR A 10 -7.882 -2.487 2.910 1.00 0.00 C ATOM 140 CD2 TYR A 10 -7.753 -0.547 4.291 1.00 0.00 C ATOM 141 CE1 TYR A 10 -8.177 -3.260 4.017 1.00 0.00 C ATOM 142 CE2 TYR A 10 -8.047 -1.314 5.402 1.00 0.00 C ATOM 143 CZ TYR A 10 -8.257 -2.669 5.260 1.00 0.00 C ATOM 144 OH TYR A 10 -8.550 -3.436 6.364 1.00 0.00 O ATOM 0 H TYR A 10 -5.880 0.216 -0.756 1.00 0.00 H new ATOM 0 HA TYR A 10 -5.236 -0.657 1.942 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -7.345 0.777 2.104 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -8.136 -0.401 1.075 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -7.818 -2.954 1.938 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -7.588 0.514 4.406 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -8.344 -4.322 3.909 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -8.112 -0.854 6.377 1.00 0.00 H new ATOM 0 HH TYR A 10 -8.568 -2.867 7.162 1.00 0.00 H new ATOM 154 N CYS A 11 -5.376 -2.954 1.019 1.00 0.00 N ATOM 155 CA CYS A 11 -5.378 -4.289 0.433 1.00 0.00 C ATOM 156 C CYS A 11 -6.567 -5.109 0.923 1.00 0.00 C ATOM 157 O CYS A 11 -6.758 -5.294 2.126 1.00 0.00 O ATOM 158 CB CYS A 11 -4.074 -5.026 0.743 1.00 0.00 C ATOM 159 SG CYS A 11 -3.792 -6.476 -0.321 1.00 0.00 S ATOM 0 H CYS A 11 -4.802 -2.857 1.857 1.00 0.00 H new ATOM 0 HA CYS A 11 -5.465 -4.168 -0.647 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.239 -4.334 0.631 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -4.085 -5.346 1.785 1.00 0.00 H new ATOM 0 HG CYS A 11 -3.063 -7.345 0.314 1.00 0.00 H new ATOM 164 N SER A 12 -7.358 -5.601 -0.026 1.00 0.00 N ATOM 165 CA SER A 12 -8.532 -6.411 0.285 1.00 0.00 C ATOM 166 C SER A 12 -8.164 -7.887 0.432 1.00 0.00 C ATOM 167 O SER A 12 -9.021 -8.762 0.310 1.00 0.00 O ATOM 168 CB SER A 12 -9.591 -6.247 -0.807 1.00 0.00 C ATOM 169 OG SER A 12 -10.483 -5.190 -0.496 1.00 0.00 O ATOM 0 H SER A 12 -7.206 -5.452 -1.023 1.00 0.00 H new ATOM 0 HA SER A 12 -8.936 -6.063 1.236 1.00 0.00 H new ATOM 0 HB2 SER A 12 -9.105 -6.048 -1.762 1.00 0.00 H new ATOM 0 HB3 SER A 12 -10.149 -7.177 -0.920 1.00 0.00 H new ATOM 0 HG SER A 12 -11.149 -5.104 -1.209 1.00 0.00 H new ATOM 175 N THR A 13 -6.889 -8.161 0.685 1.00 0.00 N ATOM 176 CA THR A 13 -6.416 -9.527 0.838 1.00 0.00 C ATOM 177 C THR A 13 -5.506 -9.656 2.053 1.00 0.00 C ATOM 178 O THR A 13 -5.510 -10.681 2.736 1.00 0.00 O ATOM 179 CB THR A 13 -5.670 -9.973 -0.420 1.00 0.00 C ATOM 180 OG1 THR A 13 -6.489 -9.826 -1.567 1.00 0.00 O ATOM 181 CG2 THR A 13 -5.209 -11.413 -0.365 1.00 0.00 C ATOM 0 H THR A 13 -6.164 -7.451 0.788 1.00 0.00 H new ATOM 0 HA THR A 13 -7.283 -10.170 0.987 1.00 0.00 H new ATOM 0 HB THR A 13 -4.791 -9.331 -0.477 1.00 0.00 H new ATOM 0 HG1 THR A 13 -5.994 -10.115 -2.362 1.00 0.00 H new ATOM 0 HG21 THR A 13 -4.687 -11.664 -1.289 1.00 0.00 H new ATOM 0 HG22 THR A 13 -4.534 -11.547 0.481 1.00 0.00 H new ATOM 0 HG23 THR A 13 -6.073 -12.067 -0.247 1.00 0.00 H new ATOM 189 N CYS A 14 -4.728 -8.613 2.322 1.00 0.00 N ATOM 190 CA CYS A 14 -3.818 -8.622 3.463 1.00 0.00 C ATOM 191 C CYS A 14 -4.390 -7.826 4.635 1.00 0.00 C ATOM 192 O CYS A 14 -3.755 -7.712 5.684 1.00 0.00 O ATOM 193 CB CYS A 14 -2.457 -8.049 3.065 1.00 0.00 C ATOM 194 SG CYS A 14 -1.664 -8.910 1.671 1.00 0.00 S ATOM 0 H CYS A 14 -4.708 -7.756 1.770 1.00 0.00 H new ATOM 0 HA CYS A 14 -3.694 -9.658 3.779 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -2.580 -6.997 2.806 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.792 -8.089 3.928 1.00 0.00 H new ATOM 0 HG CYS A 14 -0.410 -9.117 1.945 1.00 0.00 H new ATOM 199 N ASP A 15 -5.589 -7.277 4.456 1.00 0.00 N ATOM 200 CA ASP A 15 -6.236 -6.496 5.501 1.00 0.00 C ATOM 201 C ASP A 15 -5.316 -5.385 5.996 1.00 0.00 C ATOM 202 O ASP A 15 -5.203 -5.144 7.197 1.00 0.00 O ATOM 203 CB ASP A 15 -6.637 -7.403 6.661 1.00 0.00 C ATOM 204 CG ASP A 15 -7.647 -8.456 6.250 1.00 0.00 C ATOM 205 OD1 ASP A 15 -8.853 -8.135 6.200 1.00 0.00 O ATOM 206 OD2 ASP A 15 -7.233 -9.603 5.978 1.00 0.00 O ATOM 0 H ASP A 15 -6.131 -7.360 3.596 1.00 0.00 H new ATOM 0 HA ASP A 15 -7.132 -6.037 5.082 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -5.748 -7.892 7.060 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -7.055 -6.797 7.465 1.00 0.00 H new ATOM 211 N ILE A 16 -4.659 -4.711 5.057 1.00 0.00 N ATOM 212 CA ILE A 16 -3.745 -3.626 5.391 1.00 0.00 C ATOM 213 C ILE A 16 -4.200 -2.319 4.756 1.00 0.00 C ATOM 214 O ILE A 16 -5.001 -2.316 3.821 1.00 0.00 O ATOM 215 CB ILE A 16 -2.308 -3.934 4.927 1.00 0.00 C ATOM 216 CG1 ILE A 16 -1.962 -5.400 5.191 1.00 0.00 C ATOM 217 CG2 ILE A 16 -1.317 -3.017 5.629 1.00 0.00 C ATOM 218 CD1 ILE A 16 -1.973 -5.769 6.658 1.00 0.00 C ATOM 0 H ILE A 16 -4.743 -4.898 4.058 1.00 0.00 H new ATOM 0 HA ILE A 16 -3.752 -3.528 6.477 1.00 0.00 H new ATOM 0 HB ILE A 16 -2.245 -3.755 3.854 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -2.672 -6.034 4.660 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -0.975 -5.612 4.779 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -0.306 -3.247 5.291 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -1.552 -1.979 5.393 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -1.382 -3.168 6.707 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -1.719 -6.823 6.770 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -1.243 -5.161 7.192 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -2.966 -5.589 7.071 1.00 0.00 H new ATOM 230 N SER A 17 -3.683 -1.208 5.267 1.00 0.00 N ATOM 231 CA SER A 17 -4.037 0.105 4.746 1.00 0.00 C ATOM 232 C SER A 17 -2.786 0.923 4.446 1.00 0.00 C ATOM 233 O SER A 17 -1.693 0.599 4.911 1.00 0.00 O ATOM 234 CB SER A 17 -4.921 0.853 5.746 1.00 0.00 C ATOM 235 OG SER A 17 -4.667 0.424 7.073 1.00 0.00 O ATOM 0 H SER A 17 -3.018 -1.191 6.040 1.00 0.00 H new ATOM 0 HA SER A 17 -4.591 -0.036 3.818 1.00 0.00 H new ATOM 0 HB2 SER A 17 -4.739 1.925 5.666 1.00 0.00 H new ATOM 0 HB3 SER A 17 -5.971 0.689 5.502 1.00 0.00 H new ATOM 0 HG SER A 17 -5.243 0.918 7.693 1.00 0.00 H new ATOM 241 N PHE A 18 -2.952 1.984 3.664 1.00 0.00 N ATOM 242 CA PHE A 18 -1.845 2.845 3.298 1.00 0.00 C ATOM 243 C PHE A 18 -2.278 4.306 3.303 1.00 0.00 C ATOM 244 O PHE A 18 -3.377 4.642 2.863 1.00 0.00 O ATOM 245 CB PHE A 18 -1.317 2.452 1.919 1.00 0.00 C ATOM 246 CG PHE A 18 -0.658 1.102 1.898 1.00 0.00 C ATOM 247 CD1 PHE A 18 0.575 0.906 2.500 1.00 0.00 C ATOM 248 CD2 PHE A 18 -1.275 0.027 1.278 1.00 0.00 C ATOM 249 CE1 PHE A 18 1.178 -0.337 2.485 1.00 0.00 C ATOM 250 CE2 PHE A 18 -0.677 -1.217 1.261 1.00 0.00 C ATOM 251 CZ PHE A 18 0.551 -1.400 1.864 1.00 0.00 C ATOM 0 H PHE A 18 -3.850 2.266 3.272 1.00 0.00 H new ATOM 0 HA PHE A 18 -1.048 2.723 4.032 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -2.142 2.457 1.207 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -0.602 3.203 1.584 1.00 0.00 H new ATOM 0 HD1 PHE A 18 1.070 1.734 2.986 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -2.235 0.164 0.803 1.00 0.00 H new ATOM 0 HE1 PHE A 18 2.139 -0.478 2.958 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -1.170 -2.047 0.776 1.00 0.00 H new ATOM 0 HZ PHE A 18 1.021 -2.372 1.850 1.00 0.00 H new ATOM 261 N ASN A 19 -1.412 5.170 3.810 1.00 0.00 N ATOM 262 CA ASN A 19 -1.706 6.598 3.878 1.00 0.00 C ATOM 263 C ASN A 19 -1.401 7.285 2.549 1.00 0.00 C ATOM 264 O ASN A 19 -1.907 8.373 2.273 1.00 0.00 O ATOM 265 CB ASN A 19 -0.899 7.253 5.001 1.00 0.00 C ATOM 266 CG ASN A 19 -1.641 7.247 6.324 1.00 0.00 C ATOM 267 OD1 ASN A 19 -2.417 8.156 6.618 1.00 0.00 O ATOM 268 ND2 ASN A 19 -1.403 6.219 7.130 1.00 0.00 N ATOM 0 H ASN A 19 -0.498 4.909 4.181 1.00 0.00 H new ATOM 0 HA ASN A 19 -2.769 6.713 4.088 1.00 0.00 H new ATOM 0 HB2 ASN A 19 0.050 6.729 5.117 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -0.663 8.281 4.724 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -1.872 6.161 8.034 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -0.752 5.488 6.845 1.00 0.00 H new ATOM 275 N TYR A 20 -0.571 6.647 1.729 1.00 0.00 N ATOM 276 CA TYR A 20 -0.202 7.201 0.432 1.00 0.00 C ATOM 277 C TYR A 20 -0.443 6.188 -0.681 1.00 0.00 C ATOM 278 O TYR A 20 -0.027 5.033 -0.582 1.00 0.00 O ATOM 279 CB TYR A 20 1.265 7.632 0.436 1.00 0.00 C ATOM 280 CG TYR A 20 1.479 9.051 0.912 1.00 0.00 C ATOM 281 CD1 TYR A 20 1.282 9.396 2.243 1.00 0.00 C ATOM 282 CD2 TYR A 20 1.879 10.047 0.029 1.00 0.00 C ATOM 283 CE1 TYR A 20 1.476 10.691 2.682 1.00 0.00 C ATOM 284 CE2 TYR A 20 2.076 11.345 0.460 1.00 0.00 C ATOM 285 CZ TYR A 20 1.873 11.662 1.786 1.00 0.00 C ATOM 286 OH TYR A 20 2.068 12.954 2.219 1.00 0.00 O ATOM 0 H TYR A 20 -0.142 5.746 1.940 1.00 0.00 H new ATOM 0 HA TYR A 20 -0.829 8.073 0.247 1.00 0.00 H new ATOM 0 HB2 TYR A 20 1.832 6.954 1.074 1.00 0.00 H new ATOM 0 HB3 TYR A 20 1.667 7.532 -0.572 1.00 0.00 H new ATOM 0 HD1 TYR A 20 0.972 8.638 2.947 1.00 0.00 H new ATOM 0 HD2 TYR A 20 2.038 9.802 -1.011 1.00 0.00 H new ATOM 0 HE1 TYR A 20 1.318 10.942 3.720 1.00 0.00 H new ATOM 0 HE2 TYR A 20 2.388 12.107 -0.239 1.00 0.00 H new ATOM 0 HH TYR A 20 2.347 13.513 1.464 1.00 0.00 H new ATOM 296 N VAL A 21 -1.113 6.627 -1.742 1.00 0.00 N ATOM 297 CA VAL A 21 -1.405 5.757 -2.877 1.00 0.00 C ATOM 298 C VAL A 21 -0.135 5.084 -3.386 1.00 0.00 C ATOM 299 O VAL A 21 -0.176 3.969 -3.908 1.00 0.00 O ATOM 300 CB VAL A 21 -2.060 6.537 -4.032 1.00 0.00 C ATOM 301 CG1 VAL A 21 -2.487 5.591 -5.144 1.00 0.00 C ATOM 302 CG2 VAL A 21 -3.244 7.346 -3.527 1.00 0.00 C ATOM 0 H VAL A 21 -1.464 7.580 -1.840 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.103 4.997 -2.525 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.324 7.229 -4.440 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -2.947 6.162 -5.950 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -1.614 5.062 -5.526 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -3.206 4.871 -4.753 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -3.694 7.890 -4.358 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.983 6.675 -3.090 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.905 8.054 -2.771 1.00 0.00 H new ATOM 312 N LYS A 22 0.992 5.768 -3.224 1.00 0.00 N ATOM 313 CA LYS A 22 2.278 5.237 -3.660 1.00 0.00 C ATOM 314 C LYS A 22 2.645 3.999 -2.855 1.00 0.00 C ATOM 315 O LYS A 22 3.280 3.078 -3.368 1.00 0.00 O ATOM 316 CB LYS A 22 3.370 6.299 -3.518 1.00 0.00 C ATOM 317 CG LYS A 22 3.416 7.281 -4.677 1.00 0.00 C ATOM 318 CD LYS A 22 3.809 8.675 -4.211 1.00 0.00 C ATOM 319 CE LYS A 22 4.404 9.494 -5.344 1.00 0.00 C ATOM 320 NZ LYS A 22 5.893 9.476 -5.320 1.00 0.00 N ATOM 0 H LYS A 22 1.041 6.692 -2.794 1.00 0.00 H new ATOM 0 HA LYS A 22 2.195 4.958 -4.710 1.00 0.00 H new ATOM 0 HB2 LYS A 22 3.211 6.850 -2.591 1.00 0.00 H new ATOM 0 HB3 LYS A 22 4.338 5.804 -3.433 1.00 0.00 H new ATOM 0 HG2 LYS A 22 4.129 6.931 -5.424 1.00 0.00 H new ATOM 0 HG3 LYS A 22 2.440 7.320 -5.162 1.00 0.00 H new ATOM 0 HD2 LYS A 22 2.933 9.187 -3.812 1.00 0.00 H new ATOM 0 HD3 LYS A 22 4.531 8.598 -3.398 1.00 0.00 H new ATOM 0 HE2 LYS A 22 4.052 9.103 -6.298 1.00 0.00 H new ATOM 0 HE3 LYS A 22 4.052 10.523 -5.272 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 6.260 10.046 -6.109 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 6.231 9.873 -4.420 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 6.230 8.497 -5.415 1.00 0.00 H new ATOM 334 N THR A 23 2.237 3.979 -1.590 1.00 0.00 N ATOM 335 CA THR A 23 2.522 2.847 -0.721 1.00 0.00 C ATOM 336 C THR A 23 1.707 1.636 -1.144 1.00 0.00 C ATOM 337 O THR A 23 2.212 0.513 -1.175 1.00 0.00 O ATOM 338 CB THR A 23 2.229 3.201 0.737 1.00 0.00 C ATOM 339 OG1 THR A 23 2.259 4.605 0.928 1.00 0.00 O ATOM 340 CG2 THR A 23 3.209 2.584 1.711 1.00 0.00 C ATOM 0 H THR A 23 1.710 4.732 -1.147 1.00 0.00 H new ATOM 0 HA THR A 23 3.581 2.603 -0.811 1.00 0.00 H new ATOM 0 HB THR A 23 1.237 2.796 0.939 1.00 0.00 H new ATOM 0 HG1 THR A 23 1.424 4.998 0.598 1.00 0.00 H new ATOM 0 HG21 THR A 23 2.944 2.875 2.727 1.00 0.00 H new ATOM 0 HG22 THR A 23 3.174 1.498 1.624 1.00 0.00 H new ATOM 0 HG23 THR A 23 4.216 2.934 1.485 1.00 0.00 H new ATOM 348 N TYR A 24 0.445 1.870 -1.485 1.00 0.00 N ATOM 349 CA TYR A 24 -0.431 0.795 -1.925 1.00 0.00 C ATOM 350 C TYR A 24 0.117 0.165 -3.196 1.00 0.00 C ATOM 351 O TYR A 24 -0.050 -1.032 -3.434 1.00 0.00 O ATOM 352 CB TYR A 24 -1.844 1.325 -2.168 1.00 0.00 C ATOM 353 CG TYR A 24 -2.851 0.242 -2.482 1.00 0.00 C ATOM 354 CD1 TYR A 24 -2.953 -0.890 -1.684 1.00 0.00 C ATOM 355 CD2 TYR A 24 -3.702 0.354 -3.575 1.00 0.00 C ATOM 356 CE1 TYR A 24 -3.873 -1.882 -1.968 1.00 0.00 C ATOM 357 CE2 TYR A 24 -4.624 -0.633 -3.865 1.00 0.00 C ATOM 358 CZ TYR A 24 -4.705 -1.749 -3.059 1.00 0.00 C ATOM 359 OH TYR A 24 -5.623 -2.734 -3.344 1.00 0.00 O ATOM 0 H TYR A 24 0.008 2.792 -1.465 1.00 0.00 H new ATOM 0 HA TYR A 24 -0.474 0.037 -1.143 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -2.175 1.872 -1.285 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -1.819 2.037 -2.993 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -2.303 -0.997 -0.828 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -3.642 1.227 -4.208 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -3.940 -2.757 -1.338 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -5.278 -0.531 -4.718 1.00 0.00 H new ATOM 0 HH TYR A 24 -6.226 -2.851 -2.580 1.00 0.00 H new ATOM 369 N LEU A 25 0.793 0.978 -3.999 1.00 0.00 N ATOM 370 CA LEU A 25 1.392 0.502 -5.236 1.00 0.00 C ATOM 371 C LEU A 25 2.650 -0.293 -4.923 1.00 0.00 C ATOM 372 O LEU A 25 2.894 -1.351 -5.503 1.00 0.00 O ATOM 373 CB LEU A 25 1.727 1.678 -6.159 1.00 0.00 C ATOM 374 CG LEU A 25 0.516 2.416 -6.732 1.00 0.00 C ATOM 375 CD1 LEU A 25 0.962 3.614 -7.553 1.00 0.00 C ATOM 376 CD2 LEU A 25 -0.331 1.475 -7.575 1.00 0.00 C ATOM 0 H LEU A 25 0.939 1.970 -3.814 1.00 0.00 H new ATOM 0 HA LEU A 25 0.677 -0.143 -5.747 1.00 0.00 H new ATOM 0 HB2 LEU A 25 2.340 2.391 -5.607 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.334 1.310 -6.986 1.00 0.00 H new ATOM 0 HG LEU A 25 -0.093 2.776 -5.903 1.00 0.00 H new ATOM 0 HD11 LEU A 25 0.087 4.127 -7.953 1.00 0.00 H new ATOM 0 HD12 LEU A 25 1.527 4.299 -6.920 1.00 0.00 H new ATOM 0 HD13 LEU A 25 1.592 3.277 -8.376 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -1.188 2.017 -7.975 1.00 0.00 H new ATOM 0 HD22 LEU A 25 0.268 1.085 -8.398 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -0.680 0.648 -6.957 1.00 0.00 H new ATOM 388 N ALA A 26 3.438 0.228 -3.990 1.00 0.00 N ATOM 389 CA ALA A 26 4.666 -0.425 -3.578 1.00 0.00 C ATOM 390 C ALA A 26 4.376 -1.789 -2.962 1.00 0.00 C ATOM 391 O ALA A 26 5.185 -2.709 -3.065 1.00 0.00 O ATOM 392 CB ALA A 26 5.427 0.451 -2.595 1.00 0.00 C ATOM 0 H ALA A 26 3.244 1.104 -3.505 1.00 0.00 H new ATOM 0 HA ALA A 26 5.285 -0.577 -4.462 1.00 0.00 H new ATOM 0 HB1 ALA A 26 6.346 -0.052 -2.295 1.00 0.00 H new ATOM 0 HB2 ALA A 26 5.672 1.402 -3.069 1.00 0.00 H new ATOM 0 HB3 ALA A 26 4.809 0.633 -1.716 1.00 0.00 H new ATOM 398 N HIS A 27 3.214 -1.916 -2.323 1.00 0.00 N ATOM 399 CA HIS A 27 2.828 -3.175 -1.696 1.00 0.00 C ATOM 400 C HIS A 27 2.439 -4.211 -2.748 1.00 0.00 C ATOM 401 O HIS A 27 2.794 -5.384 -2.637 1.00 0.00 O ATOM 402 CB HIS A 27 1.668 -2.956 -0.719 1.00 0.00 C ATOM 403 CG HIS A 27 1.046 -4.231 -0.239 1.00 0.00 C ATOM 404 ND1 HIS A 27 1.596 -5.038 0.732 1.00 0.00 N ATOM 405 CD2 HIS A 27 -0.095 -4.849 -0.636 1.00 0.00 C ATOM 406 CE1 HIS A 27 0.793 -6.099 0.887 1.00 0.00 C ATOM 407 NE2 HIS A 27 -0.247 -6.031 0.081 1.00 0.00 N ATOM 0 H HIS A 27 2.529 -1.167 -2.227 1.00 0.00 H new ATOM 0 HA HIS A 27 3.688 -3.552 -1.142 1.00 0.00 H new ATOM 0 HB2 HIS A 27 2.028 -2.390 0.140 1.00 0.00 H new ATOM 0 HB3 HIS A 27 0.904 -2.348 -1.204 1.00 0.00 H new ATOM 0 HD1 HIS A 27 2.461 -4.860 1.242 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -0.777 -4.482 -1.389 1.00 0.00 H new ATOM 0 HE1 HIS A 27 0.975 -6.905 1.582 1.00 0.00 H new ATOM 415 N LYS A 28 1.707 -3.773 -3.765 1.00 0.00 N ATOM 416 CA LYS A 28 1.271 -4.669 -4.831 1.00 0.00 C ATOM 417 C LYS A 28 2.435 -5.037 -5.747 1.00 0.00 C ATOM 418 O LYS A 28 2.436 -6.099 -6.367 1.00 0.00 O ATOM 419 CB LYS A 28 0.151 -4.018 -5.644 1.00 0.00 C ATOM 420 CG LYS A 28 -0.791 -5.020 -6.291 1.00 0.00 C ATOM 421 CD LYS A 28 -1.291 -4.524 -7.639 1.00 0.00 C ATOM 422 CE LYS A 28 -2.745 -4.907 -7.868 1.00 0.00 C ATOM 423 NZ LYS A 28 -3.671 -3.785 -7.554 1.00 0.00 N ATOM 0 H LYS A 28 1.403 -2.806 -3.875 1.00 0.00 H new ATOM 0 HA LYS A 28 0.894 -5.583 -4.372 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -0.424 -3.359 -4.993 1.00 0.00 H new ATOM 0 HB3 LYS A 28 0.593 -3.393 -6.420 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -0.278 -5.973 -6.420 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -1.639 -5.202 -5.631 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -1.186 -3.440 -7.691 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -0.674 -4.942 -8.434 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -2.881 -5.210 -8.906 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -2.995 -5.768 -7.249 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -4.652 -4.087 -7.723 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -3.560 -3.512 -6.557 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -3.449 -2.971 -8.163 1.00 0.00 H new ATOM 437 N GLN A 29 3.419 -4.147 -5.833 1.00 0.00 N ATOM 438 CA GLN A 29 4.584 -4.376 -6.681 1.00 0.00 C ATOM 439 C GLN A 29 5.652 -5.203 -5.965 1.00 0.00 C ATOM 440 O GLN A 29 6.542 -5.762 -6.606 1.00 0.00 O ATOM 441 CB GLN A 29 5.178 -3.041 -7.132 1.00 0.00 C ATOM 442 CG GLN A 29 5.708 -3.061 -8.556 1.00 0.00 C ATOM 443 CD GLN A 29 6.838 -4.054 -8.744 1.00 0.00 C ATOM 444 OE1 GLN A 29 7.848 -4.002 -8.044 1.00 0.00 O ATOM 445 NE2 GLN A 29 6.670 -4.967 -9.694 1.00 0.00 N ATOM 0 H GLN A 29 3.433 -3.262 -5.327 1.00 0.00 H new ATOM 0 HA GLN A 29 4.251 -4.940 -7.552 1.00 0.00 H new ATOM 0 HB2 GLN A 29 4.415 -2.267 -7.048 1.00 0.00 H new ATOM 0 HB3 GLN A 29 5.987 -2.766 -6.456 1.00 0.00 H new ATOM 0 HG2 GLN A 29 4.895 -3.308 -9.239 1.00 0.00 H new ATOM 0 HG3 GLN A 29 6.057 -2.064 -8.824 1.00 0.00 H new ATOM 0 HE21 GLN A 29 5.815 -4.972 -10.251 1.00 0.00 H new ATOM 0 HE22 GLN A 29 7.396 -5.663 -9.867 1.00 0.00 H new ATOM 454 N PHE A 30 5.571 -5.273 -4.637 1.00 0.00 N ATOM 455 CA PHE A 30 6.546 -6.029 -3.857 1.00 0.00 C ATOM 456 C PHE A 30 5.901 -7.218 -3.150 1.00 0.00 C ATOM 457 O PHE A 30 6.427 -8.329 -3.182 1.00 0.00 O ATOM 458 CB PHE A 30 7.220 -5.119 -2.829 1.00 0.00 C ATOM 459 CG PHE A 30 8.447 -4.428 -3.351 1.00 0.00 C ATOM 460 CD1 PHE A 30 9.626 -5.131 -3.543 1.00 0.00 C ATOM 461 CD2 PHE A 30 8.423 -3.075 -3.649 1.00 0.00 C ATOM 462 CE1 PHE A 30 10.757 -4.498 -4.023 1.00 0.00 C ATOM 463 CE2 PHE A 30 9.550 -2.436 -4.130 1.00 0.00 C ATOM 464 CZ PHE A 30 10.719 -3.149 -4.317 1.00 0.00 C ATOM 0 H PHE A 30 4.845 -4.818 -4.083 1.00 0.00 H new ATOM 0 HA PHE A 30 7.295 -6.414 -4.549 1.00 0.00 H new ATOM 0 HB2 PHE A 30 6.504 -4.368 -2.496 1.00 0.00 H new ATOM 0 HB3 PHE A 30 7.491 -5.711 -1.954 1.00 0.00 H new ATOM 0 HD1 PHE A 30 9.661 -6.186 -3.315 1.00 0.00 H new ATOM 0 HD2 PHE A 30 7.512 -2.513 -3.504 1.00 0.00 H new ATOM 0 HE1 PHE A 30 11.669 -5.057 -4.168 1.00 0.00 H new ATOM 0 HE2 PHE A 30 9.517 -1.381 -4.359 1.00 0.00 H new ATOM 0 HZ PHE A 30 11.601 -2.652 -4.692 1.00 0.00 H new ATOM 474 N TYR A 31 4.766 -6.975 -2.503 1.00 0.00 N ATOM 475 CA TYR A 31 4.059 -8.027 -1.780 1.00 0.00 C ATOM 476 C TYR A 31 3.344 -8.975 -2.738 1.00 0.00 C ATOM 477 O TYR A 31 3.335 -10.188 -2.534 1.00 0.00 O ATOM 478 CB TYR A 31 3.052 -7.416 -0.804 1.00 0.00 C ATOM 479 CG TYR A 31 2.932 -8.174 0.498 1.00 0.00 C ATOM 480 CD1 TYR A 31 3.822 -7.947 1.540 1.00 0.00 C ATOM 481 CD2 TYR A 31 1.928 -9.115 0.687 1.00 0.00 C ATOM 482 CE1 TYR A 31 3.716 -8.637 2.733 1.00 0.00 C ATOM 483 CE2 TYR A 31 1.814 -9.809 1.876 1.00 0.00 C ATOM 484 CZ TYR A 31 2.711 -9.567 2.896 1.00 0.00 C ATOM 485 OH TYR A 31 2.602 -10.256 4.081 1.00 0.00 O ATOM 0 H TYR A 31 4.316 -6.060 -2.464 1.00 0.00 H new ATOM 0 HA TYR A 31 4.798 -8.601 -1.222 1.00 0.00 H new ATOM 0 HB2 TYR A 31 3.344 -6.388 -0.590 1.00 0.00 H new ATOM 0 HB3 TYR A 31 2.074 -7.376 -1.283 1.00 0.00 H new ATOM 0 HD1 TYR A 31 4.610 -7.219 1.416 1.00 0.00 H new ATOM 0 HD2 TYR A 31 1.224 -9.307 -0.109 1.00 0.00 H new ATOM 0 HE1 TYR A 31 4.417 -8.449 3.533 1.00 0.00 H new ATOM 0 HE2 TYR A 31 1.027 -10.537 2.006 1.00 0.00 H new ATOM 0 HH TYR A 31 1.841 -10.872 4.033 1.00 0.00 H new ATOM 495 N HIS A 32 2.742 -8.414 -3.781 1.00 0.00 N ATOM 496 CA HIS A 32 2.023 -9.214 -4.765 1.00 0.00 C ATOM 497 C HIS A 32 2.771 -9.249 -6.094 1.00 0.00 C ATOM 498 O HIS A 32 2.191 -9.008 -7.154 1.00 0.00 O ATOM 499 CB HIS A 32 0.613 -8.656 -4.971 1.00 0.00 C ATOM 500 CG HIS A 32 -0.224 -8.671 -3.731 1.00 0.00 C ATOM 501 ND1 HIS A 32 -1.175 -9.630 -3.455 1.00 0.00 N ATOM 502 CD2 HIS A 32 -0.247 -7.811 -2.681 1.00 0.00 C ATOM 503 CE1 HIS A 32 -1.735 -9.327 -2.275 1.00 0.00 C ATOM 504 NE2 HIS A 32 -1.206 -8.233 -1.766 1.00 0.00 N ATOM 0 H HIS A 32 2.738 -7.411 -3.966 1.00 0.00 H new ATOM 0 HA HIS A 32 1.952 -10.234 -4.386 1.00 0.00 H new ATOM 0 HB2 HIS A 32 0.686 -7.632 -5.337 1.00 0.00 H new ATOM 0 HB3 HIS A 32 0.111 -9.236 -5.745 1.00 0.00 H new ATOM 0 HD2 HIS A 32 0.380 -6.938 -2.573 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -2.517 -9.904 -1.804 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -1.450 -7.787 -0.882 1.00 0.00 H new