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 -153:sc= 0.419 USER MOD Set 1.2: A 14 CYS SG : rot 145:sc= 0.413 USER MOD Set 1.3: A 27 HIS : no HE2:sc= -5.01! K(o=-4.1!,f=-5.1) USER MOD Set 1.4: A 32 HIS : no HD1:sc= 0.083 K(o=-4.1,f=-6.7) 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 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 7:sc= -0.0431 USER MOD Single : A 19 ASN : amide:sc=-0.00719 K(o=-0.0072,f=-0.59) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.0686) USER MOD Single : A 23 THR OG1 : rot 179:sc= -1.01 USER MOD Single : A 24 TYR OH : rot 68:sc= 1.06 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= 0 K(o=0,f=-0.73) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 111 N LYS A 9 -5.803 2.869 -1.183 1.00 0.00 N ATOM 112 CA LYS A 9 -4.680 2.611 -0.291 1.00 0.00 C ATOM 113 C LYS A 9 -5.044 1.572 0.765 1.00 0.00 C ATOM 114 O LYS A 9 -4.804 1.771 1.956 1.00 0.00 O ATOM 115 CB LYS A 9 -4.231 3.910 0.385 1.00 0.00 C ATOM 116 CG LYS A 9 -4.258 5.128 -0.528 1.00 0.00 C ATOM 117 CD LYS A 9 -4.773 6.359 0.202 1.00 0.00 C ATOM 118 CE LYS A 9 -3.633 7.250 0.666 1.00 0.00 C ATOM 119 NZ LYS A 9 -3.922 8.691 0.426 1.00 0.00 N ATOM 0 HA LYS A 9 -3.859 2.216 -0.889 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -4.873 4.100 1.245 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -3.218 3.777 0.766 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -3.255 5.322 -0.908 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.892 4.923 -1.391 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -5.433 6.924 -0.456 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -5.368 6.051 1.062 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -3.455 7.088 1.729 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -2.718 6.971 0.143 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -3.120 9.266 0.756 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -4.067 8.851 -0.591 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -4.781 8.964 0.945 1.00 0.00 H new ATOM 133 N TYR A 10 -5.625 0.463 0.322 1.00 0.00 N ATOM 134 CA TYR A 10 -6.021 -0.609 1.228 1.00 0.00 C ATOM 135 C TYR A 10 -6.077 -1.942 0.491 1.00 0.00 C ATOM 136 O TYR A 10 -6.737 -2.062 -0.541 1.00 0.00 O ATOM 137 CB TYR A 10 -7.382 -0.301 1.856 1.00 0.00 C ATOM 138 CG TYR A 10 -7.610 -0.992 3.180 1.00 0.00 C ATOM 139 CD1 TYR A 10 -7.681 -2.378 3.258 1.00 0.00 C ATOM 140 CD2 TYR A 10 -7.753 -0.261 4.352 1.00 0.00 C ATOM 141 CE1 TYR A 10 -7.889 -3.014 4.467 1.00 0.00 C ATOM 142 CE2 TYR A 10 -7.962 -0.891 5.565 1.00 0.00 C ATOM 143 CZ TYR A 10 -8.029 -2.267 5.617 1.00 0.00 C ATOM 144 OH TYR A 10 -8.237 -2.897 6.822 1.00 0.00 O ATOM 0 H TYR A 10 -5.833 0.282 -0.660 1.00 0.00 H new ATOM 0 HA TYR A 10 -5.275 -0.679 2.019 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -7.471 0.776 1.998 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -8.168 -0.597 1.161 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -7.572 -2.967 2.359 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -7.700 0.817 4.315 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -7.942 -4.092 4.511 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -8.072 -0.308 6.467 1.00 0.00 H new ATOM 0 HH TYR A 10 -8.313 -2.227 7.533 1.00 0.00 H new ATOM 154 N CYS A 11 -5.382 -2.943 1.023 1.00 0.00 N ATOM 155 CA CYS A 11 -5.362 -4.262 0.400 1.00 0.00 C ATOM 156 C CYS A 11 -6.559 -5.098 0.840 1.00 0.00 C ATOM 157 O CYS A 11 -6.802 -5.280 2.033 1.00 0.00 O ATOM 158 CB CYS A 11 -4.061 -5.000 0.725 1.00 0.00 C ATOM 159 SG CYS A 11 -3.760 -6.448 -0.338 1.00 0.00 S ATOM 0 H CYS A 11 -4.829 -2.867 1.877 1.00 0.00 H new ATOM 0 HA CYS A 11 -5.422 -4.115 -0.678 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.225 -4.307 0.626 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -4.086 -5.323 1.766 1.00 0.00 H new ATOM 0 HG CYS A 11 -3.023 -7.309 0.299 1.00 0.00 H new ATOM 164 N SER A 12 -7.300 -5.605 -0.140 1.00 0.00 N ATOM 165 CA SER A 12 -8.476 -6.430 0.122 1.00 0.00 C ATOM 166 C SER A 12 -8.101 -7.900 0.297 1.00 0.00 C ATOM 167 O SER A 12 -8.945 -8.784 0.153 1.00 0.00 O ATOM 168 CB SER A 12 -9.487 -6.285 -1.016 1.00 0.00 C ATOM 169 OG SER A 12 -8.909 -6.637 -2.262 1.00 0.00 O ATOM 0 H SER A 12 -7.105 -5.458 -1.130 1.00 0.00 H new ATOM 0 HA SER A 12 -8.924 -6.082 1.053 1.00 0.00 H new ATOM 0 HB2 SER A 12 -10.352 -6.919 -0.821 1.00 0.00 H new ATOM 0 HB3 SER A 12 -9.848 -5.257 -1.057 1.00 0.00 H new ATOM 0 HG SER A 12 -9.577 -6.537 -2.972 1.00 0.00 H new ATOM 175 N THR A 13 -6.833 -8.160 0.598 1.00 0.00 N ATOM 176 CA THR A 13 -6.356 -9.522 0.781 1.00 0.00 C ATOM 177 C THR A 13 -5.486 -9.634 2.027 1.00 0.00 C ATOM 178 O THR A 13 -5.508 -10.653 2.719 1.00 0.00 O ATOM 179 CB THR A 13 -5.564 -9.974 -0.447 1.00 0.00 C ATOM 180 OG1 THR A 13 -6.347 -9.850 -1.621 1.00 0.00 O ATOM 181 CG2 THR A 13 -5.093 -11.409 -0.358 1.00 0.00 C ATOM 0 H THR A 13 -6.118 -7.443 0.720 1.00 0.00 H new ATOM 0 HA THR A 13 -7.224 -10.169 0.908 1.00 0.00 H new ATOM 0 HB THR A 13 -4.690 -9.323 -0.485 1.00 0.00 H new ATOM 0 HG1 THR A 13 -5.823 -10.142 -2.396 1.00 0.00 H new ATOM 0 HG21 THR A 13 -4.538 -11.666 -1.260 1.00 0.00 H new ATOM 0 HG22 THR A 13 -4.446 -11.526 0.512 1.00 0.00 H new ATOM 0 HG23 THR A 13 -5.955 -12.069 -0.261 1.00 0.00 H new ATOM 189 N CYS A 14 -4.723 -8.584 2.313 1.00 0.00 N ATOM 190 CA CYS A 14 -3.852 -8.577 3.484 1.00 0.00 C ATOM 191 C CYS A 14 -4.465 -7.777 4.631 1.00 0.00 C ATOM 192 O CYS A 14 -3.871 -7.663 5.703 1.00 0.00 O ATOM 193 CB CYS A 14 -2.482 -8.000 3.125 1.00 0.00 C ATOM 194 SG CYS A 14 -1.655 -8.849 1.743 1.00 0.00 S ATOM 0 H CYS A 14 -4.690 -7.731 1.754 1.00 0.00 H new ATOM 0 HA CYS A 14 -3.734 -9.609 3.813 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -2.599 -6.946 2.872 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.838 -8.047 4.003 1.00 0.00 H new ATOM 0 HG CYS A 14 -0.979 -7.985 1.046 1.00 0.00 H new ATOM 199 N ASP A 15 -5.653 -7.221 4.404 1.00 0.00 N ATOM 200 CA ASP A 15 -6.335 -6.433 5.420 1.00 0.00 C ATOM 201 C ASP A 15 -5.429 -5.324 5.941 1.00 0.00 C ATOM 202 O ASP A 15 -5.408 -5.030 7.137 1.00 0.00 O ATOM 203 CB ASP A 15 -6.783 -7.333 6.569 1.00 0.00 C ATOM 204 CG ASP A 15 -7.785 -8.381 6.126 1.00 0.00 C ATOM 205 OD1 ASP A 15 -7.844 -8.670 4.912 1.00 0.00 O ATOM 206 OD2 ASP A 15 -8.509 -8.913 6.993 1.00 0.00 O ATOM 0 H ASP A 15 -6.161 -7.304 3.523 1.00 0.00 H new ATOM 0 HA ASP A 15 -7.213 -5.973 4.968 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -5.912 -7.826 7.001 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -7.225 -6.721 7.355 1.00 0.00 H new ATOM 211 N ILE A 16 -4.681 -4.712 5.030 1.00 0.00 N ATOM 212 CA ILE A 16 -3.768 -3.633 5.386 1.00 0.00 C ATOM 213 C ILE A 16 -4.201 -2.321 4.746 1.00 0.00 C ATOM 214 O ILE A 16 -4.986 -2.311 3.797 1.00 0.00 O ATOM 215 CB ILE A 16 -2.322 -3.948 4.949 1.00 0.00 C ATOM 216 CG1 ILE A 16 -1.991 -5.416 5.216 1.00 0.00 C ATOM 217 CG2 ILE A 16 -1.340 -3.039 5.671 1.00 0.00 C ATOM 218 CD1 ILE A 16 -2.022 -5.787 6.682 1.00 0.00 C ATOM 0 H ILE A 16 -4.689 -4.946 4.037 1.00 0.00 H new ATOM 0 HA ILE A 16 -3.798 -3.538 6.471 1.00 0.00 H new ATOM 0 HB ILE A 16 -2.236 -3.766 3.878 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -2.700 -6.044 4.676 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -1.001 -5.635 4.815 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -0.325 -3.274 5.352 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -1.564 -1.999 5.433 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -1.427 -3.191 6.747 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -1.777 -6.843 6.795 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -1.293 -5.185 7.225 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -3.018 -5.600 7.084 1.00 0.00 H new ATOM 230 N SER A 17 -3.686 -1.214 5.268 1.00 0.00 N ATOM 231 CA SER A 17 -4.023 0.102 4.743 1.00 0.00 C ATOM 232 C SER A 17 -2.762 0.920 4.482 1.00 0.00 C ATOM 233 O SER A 17 -1.689 0.608 4.998 1.00 0.00 O ATOM 234 CB SER A 17 -4.936 0.847 5.718 1.00 0.00 C ATOM 235 OG SER A 17 -5.677 1.856 5.054 1.00 0.00 O ATOM 0 H SER A 17 -3.035 -1.202 6.053 1.00 0.00 H new ATOM 0 HA SER A 17 -4.550 -0.035 3.798 1.00 0.00 H new ATOM 0 HB2 SER A 17 -5.619 0.142 6.192 1.00 0.00 H new ATOM 0 HB3 SER A 17 -4.338 1.294 6.512 1.00 0.00 H new ATOM 0 HG SER A 17 -5.524 1.792 4.088 1.00 0.00 H new ATOM 241 N PHE A 18 -2.900 1.965 3.674 1.00 0.00 N ATOM 242 CA PHE A 18 -1.784 2.826 3.336 1.00 0.00 C ATOM 243 C PHE A 18 -2.223 4.286 3.310 1.00 0.00 C ATOM 244 O PHE A 18 -3.300 4.611 2.813 1.00 0.00 O ATOM 245 CB PHE A 18 -1.213 2.424 1.976 1.00 0.00 C ATOM 246 CG PHE A 18 -0.572 1.066 1.972 1.00 0.00 C ATOM 247 CD1 PHE A 18 0.704 0.884 2.477 1.00 0.00 C ATOM 248 CD2 PHE A 18 -1.251 -0.030 1.463 1.00 0.00 C ATOM 249 CE1 PHE A 18 1.293 -0.367 2.475 1.00 0.00 C ATOM 250 CE2 PHE A 18 -0.668 -1.282 1.459 1.00 0.00 C ATOM 251 CZ PHE A 18 0.606 -1.452 1.965 1.00 0.00 C ATOM 0 H PHE A 18 -3.783 2.234 3.240 1.00 0.00 H new ATOM 0 HA PHE A 18 -1.011 2.712 4.096 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -2.013 2.441 1.236 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -0.476 3.165 1.667 1.00 0.00 H new ATOM 0 HD1 PHE A 18 1.245 1.729 2.877 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -2.247 0.097 1.065 1.00 0.00 H new ATOM 0 HE1 PHE A 18 2.289 -0.496 2.872 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -1.208 -2.128 1.060 1.00 0.00 H new ATOM 0 HZ PHE A 18 1.064 -2.430 1.962 1.00 0.00 H new ATOM 261 N ASN A 19 -1.385 5.159 3.847 1.00 0.00 N ATOM 262 CA ASN A 19 -1.689 6.587 3.882 1.00 0.00 C ATOM 263 C ASN A 19 -1.167 7.293 2.632 1.00 0.00 C ATOM 264 O ASN A 19 -1.130 8.522 2.573 1.00 0.00 O ATOM 265 CB ASN A 19 -1.086 7.228 5.133 1.00 0.00 C ATOM 266 CG ASN A 19 -2.043 7.215 6.309 1.00 0.00 C ATOM 267 OD1 ASN A 19 -2.947 6.383 6.379 1.00 0.00 O ATOM 268 ND2 ASN A 19 -1.849 8.143 7.239 1.00 0.00 N ATOM 0 H ASN A 19 -0.489 4.907 4.265 1.00 0.00 H new ATOM 0 HA ASN A 19 -2.773 6.698 3.910 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -0.173 6.698 5.405 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -0.803 8.257 4.910 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -2.463 8.186 8.053 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -1.086 8.813 7.140 1.00 0.00 H new ATOM 275 N TYR A 20 -0.769 6.510 1.632 1.00 0.00 N ATOM 276 CA TYR A 20 -0.256 7.059 0.385 1.00 0.00 C ATOM 277 C TYR A 20 -0.448 6.065 -0.753 1.00 0.00 C ATOM 278 O TYR A 20 0.015 4.927 -0.681 1.00 0.00 O ATOM 279 CB TYR A 20 1.226 7.409 0.528 1.00 0.00 C ATOM 280 CG TYR A 20 1.474 8.712 1.255 1.00 0.00 C ATOM 281 CD1 TYR A 20 0.854 9.886 0.846 1.00 0.00 C ATOM 282 CD2 TYR A 20 2.329 8.768 2.348 1.00 0.00 C ATOM 283 CE1 TYR A 20 1.078 11.078 1.507 1.00 0.00 C ATOM 284 CE2 TYR A 20 2.558 9.956 3.014 1.00 0.00 C ATOM 285 CZ TYR A 20 1.931 11.108 2.590 1.00 0.00 C ATOM 286 OH TYR A 20 2.156 12.294 3.251 1.00 0.00 O ATOM 0 H TYR A 20 -0.793 5.491 1.664 1.00 0.00 H new ATOM 0 HA TYR A 20 -0.812 7.968 0.155 1.00 0.00 H new ATOM 0 HB2 TYR A 20 1.731 6.604 1.061 1.00 0.00 H new ATOM 0 HB3 TYR A 20 1.675 7.465 -0.464 1.00 0.00 H new ATOM 0 HD1 TYR A 20 0.186 9.866 -0.002 1.00 0.00 H new ATOM 0 HD2 TYR A 20 2.823 7.868 2.683 1.00 0.00 H new ATOM 0 HE1 TYR A 20 0.588 11.982 1.177 1.00 0.00 H new ATOM 0 HE2 TYR A 20 3.225 9.982 3.863 1.00 0.00 H new ATOM 0 HH TYR A 20 2.781 12.143 3.991 1.00 0.00 H new ATOM 296 N VAL A 21 -1.133 6.500 -1.805 1.00 0.00 N ATOM 297 CA VAL A 21 -1.384 5.643 -2.959 1.00 0.00 C ATOM 298 C VAL A 21 -0.091 5.004 -3.455 1.00 0.00 C ATOM 299 O VAL A 21 -0.100 3.902 -4.004 1.00 0.00 O ATOM 300 CB VAL A 21 -2.038 6.421 -4.117 1.00 0.00 C ATOM 301 CG1 VAL A 21 -2.558 5.463 -5.178 1.00 0.00 C ATOM 302 CG2 VAL A 21 -3.158 7.312 -3.600 1.00 0.00 C ATOM 0 H VAL A 21 -1.524 7.439 -1.883 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.072 4.865 -2.629 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.280 7.058 -4.574 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -3.016 6.031 -5.988 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -1.731 4.873 -5.572 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -3.300 4.798 -4.736 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -3.607 7.853 -4.433 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.917 6.698 -3.115 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.754 8.024 -2.881 1.00 0.00 H new ATOM 312 N LYS A 22 1.021 5.702 -3.249 1.00 0.00 N ATOM 313 CA LYS A 22 2.325 5.202 -3.664 1.00 0.00 C ATOM 314 C LYS A 22 2.692 3.953 -2.874 1.00 0.00 C ATOM 315 O LYS A 22 3.243 2.998 -3.423 1.00 0.00 O ATOM 316 CB LYS A 22 3.395 6.278 -3.472 1.00 0.00 C ATOM 317 CG LYS A 22 3.080 7.583 -4.183 1.00 0.00 C ATOM 318 CD LYS A 22 3.772 8.762 -3.518 1.00 0.00 C ATOM 319 CE LYS A 22 4.185 9.812 -4.536 1.00 0.00 C ATOM 320 NZ LYS A 22 5.352 9.371 -5.347 1.00 0.00 N ATOM 0 H LYS A 22 1.044 6.616 -2.797 1.00 0.00 H new ATOM 0 HA LYS A 22 2.273 4.944 -4.722 1.00 0.00 H new ATOM 0 HB2 LYS A 22 3.514 6.474 -2.406 1.00 0.00 H new ATOM 0 HB3 LYS A 22 4.350 5.898 -3.835 1.00 0.00 H new ATOM 0 HG2 LYS A 22 3.394 7.516 -5.225 1.00 0.00 H new ATOM 0 HG3 LYS A 22 2.002 7.746 -4.185 1.00 0.00 H new ATOM 0 HD2 LYS A 22 3.104 9.210 -2.783 1.00 0.00 H new ATOM 0 HD3 LYS A 22 4.652 8.412 -2.978 1.00 0.00 H new ATOM 0 HE2 LYS A 22 3.345 10.027 -5.196 1.00 0.00 H new ATOM 0 HE3 LYS A 22 4.431 10.740 -4.020 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 5.739 10.183 -5.868 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 6.084 8.982 -4.719 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 5.050 8.639 -6.021 1.00 0.00 H new ATOM 334 N THR A 23 2.378 3.965 -1.584 1.00 0.00 N ATOM 335 CA THR A 23 2.670 2.829 -0.722 1.00 0.00 C ATOM 336 C THR A 23 1.818 1.631 -1.117 1.00 0.00 C ATOM 337 O THR A 23 2.299 0.498 -1.148 1.00 0.00 O ATOM 338 CB THR A 23 2.426 3.189 0.744 1.00 0.00 C ATOM 339 OG1 THR A 23 2.625 4.575 0.959 1.00 0.00 O ATOM 340 CG2 THR A 23 3.330 2.442 1.701 1.00 0.00 C ATOM 0 H THR A 23 1.922 4.747 -1.114 1.00 0.00 H new ATOM 0 HA THR A 23 3.721 2.568 -0.844 1.00 0.00 H new ATOM 0 HB THR A 23 1.394 2.902 0.945 1.00 0.00 H new ATOM 0 HG1 THR A 23 2.447 4.789 1.899 1.00 0.00 H new ATOM 0 HG21 THR A 23 3.105 2.744 2.724 1.00 0.00 H new ATOM 0 HG22 THR A 23 3.166 1.370 1.594 1.00 0.00 H new ATOM 0 HG23 THR A 23 4.371 2.674 1.475 1.00 0.00 H new ATOM 348 N TYR A 24 0.557 1.891 -1.436 1.00 0.00 N ATOM 349 CA TYR A 24 -0.352 0.834 -1.847 1.00 0.00 C ATOM 350 C TYR A 24 0.139 0.199 -3.141 1.00 0.00 C ATOM 351 O TYR A 24 -0.070 -0.989 -3.383 1.00 0.00 O ATOM 352 CB TYR A 24 -1.763 1.387 -2.032 1.00 0.00 C ATOM 353 CG TYR A 24 -2.817 0.317 -2.221 1.00 0.00 C ATOM 354 CD1 TYR A 24 -2.803 -0.841 -1.455 1.00 0.00 C ATOM 355 CD2 TYR A 24 -3.824 0.468 -3.165 1.00 0.00 C ATOM 356 CE1 TYR A 24 -3.763 -1.821 -1.624 1.00 0.00 C ATOM 357 CE2 TYR A 24 -4.788 -0.507 -3.341 1.00 0.00 C ATOM 358 CZ TYR A 24 -4.753 -1.648 -2.568 1.00 0.00 C ATOM 359 OH TYR A 24 -5.711 -2.622 -2.741 1.00 0.00 O ATOM 0 H TYR A 24 0.143 2.823 -1.418 1.00 0.00 H new ATOM 0 HA TYR A 24 -0.379 0.072 -1.068 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -2.023 1.991 -1.163 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -1.773 2.051 -2.897 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -2.029 -0.978 -0.715 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -3.855 1.361 -3.771 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -3.738 -2.716 -1.021 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -5.564 -0.376 -4.080 1.00 0.00 H new ATOM 0 HH TYR A 24 -6.278 -2.668 -1.943 1.00 0.00 H new ATOM 369 N LEU A 25 0.814 1.000 -3.959 1.00 0.00 N ATOM 370 CA LEU A 25 1.360 0.516 -5.218 1.00 0.00 C ATOM 371 C LEU A 25 2.603 -0.317 -4.948 1.00 0.00 C ATOM 372 O LEU A 25 2.793 -1.382 -5.534 1.00 0.00 O ATOM 373 CB LEU A 25 1.700 1.688 -6.142 1.00 0.00 C ATOM 374 CG LEU A 25 0.511 2.278 -6.902 1.00 0.00 C ATOM 375 CD1 LEU A 25 0.711 3.769 -7.129 1.00 0.00 C ATOM 376 CD2 LEU A 25 0.317 1.557 -8.227 1.00 0.00 C ATOM 0 H LEU A 25 0.995 1.986 -3.771 1.00 0.00 H new ATOM 0 HA LEU A 25 0.612 -0.104 -5.712 1.00 0.00 H new ATOM 0 HB2 LEU A 25 2.160 2.478 -5.548 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.446 1.357 -6.865 1.00 0.00 H new ATOM 0 HG LEU A 25 -0.387 2.140 -6.300 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -0.144 4.172 -7.671 1.00 0.00 H new ATOM 0 HD12 LEU A 25 0.803 4.274 -6.168 1.00 0.00 H new ATOM 0 HD13 LEU A 25 1.618 3.930 -7.711 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -0.533 1.989 -8.755 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.215 1.665 -8.835 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.130 0.499 -8.042 1.00 0.00 H new ATOM 388 N ALA A 26 3.441 0.181 -4.046 1.00 0.00 N ATOM 389 CA ALA A 26 4.664 -0.508 -3.678 1.00 0.00 C ATOM 390 C ALA A 26 4.356 -1.860 -3.044 1.00 0.00 C ATOM 391 O ALA A 26 5.128 -2.808 -3.181 1.00 0.00 O ATOM 392 CB ALA A 26 5.488 0.348 -2.729 1.00 0.00 C ATOM 0 H ALA A 26 3.291 1.063 -3.556 1.00 0.00 H new ATOM 0 HA ALA A 26 5.244 -0.682 -4.584 1.00 0.00 H new ATOM 0 HB1 ALA A 26 6.402 -0.182 -2.462 1.00 0.00 H new ATOM 0 HB2 ALA A 26 5.743 1.289 -3.216 1.00 0.00 H new ATOM 0 HB3 ALA A 26 4.910 0.551 -1.828 1.00 0.00 H new ATOM 398 N HIS A 27 3.221 -1.946 -2.351 1.00 0.00 N ATOM 399 CA HIS A 27 2.825 -3.190 -1.703 1.00 0.00 C ATOM 400 C HIS A 27 2.361 -4.217 -2.734 1.00 0.00 C ATOM 401 O HIS A 27 2.696 -5.397 -2.642 1.00 0.00 O ATOM 402 CB HIS A 27 1.711 -2.937 -0.679 1.00 0.00 C ATOM 403 CG HIS A 27 1.070 -4.195 -0.179 1.00 0.00 C ATOM 404 ND1 HIS A 27 1.599 -4.983 0.819 1.00 0.00 N ATOM 405 CD2 HIS A 27 -0.061 -4.823 -0.591 1.00 0.00 C ATOM 406 CE1 HIS A 27 0.795 -6.043 0.974 1.00 0.00 C ATOM 407 NE2 HIS A 27 -0.227 -5.993 0.143 1.00 0.00 N ATOM 0 H HIS A 27 2.566 -1.174 -2.226 1.00 0.00 H new ATOM 0 HA HIS A 27 3.697 -3.588 -1.183 1.00 0.00 H new ATOM 0 HB2 HIS A 27 2.122 -2.386 0.167 1.00 0.00 H new ATOM 0 HB3 HIS A 27 0.948 -2.303 -1.131 1.00 0.00 H new ATOM 0 HD1 HIS A 27 2.451 -4.793 1.346 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -0.726 -4.470 -1.365 1.00 0.00 H new ATOM 0 HE1 HIS A 27 0.962 -6.836 1.688 1.00 0.00 H new ATOM 415 N LYS A 28 1.582 -3.763 -3.709 1.00 0.00 N ATOM 416 CA LYS A 28 1.070 -4.649 -4.748 1.00 0.00 C ATOM 417 C LYS A 28 2.172 -5.049 -5.723 1.00 0.00 C ATOM 418 O LYS A 28 2.103 -6.105 -6.352 1.00 0.00 O ATOM 419 CB LYS A 28 -0.074 -3.971 -5.505 1.00 0.00 C ATOM 420 CG LYS A 28 -1.141 -4.940 -5.989 1.00 0.00 C ATOM 421 CD LYS A 28 -1.887 -4.389 -7.192 1.00 0.00 C ATOM 422 CE LYS A 28 -2.768 -3.211 -6.809 1.00 0.00 C ATOM 423 NZ LYS A 28 -2.791 -2.165 -7.870 1.00 0.00 N ATOM 0 H LYS A 28 1.292 -2.790 -3.802 1.00 0.00 H new ATOM 0 HA LYS A 28 0.696 -5.552 -4.265 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -0.537 -3.227 -4.857 1.00 0.00 H new ATOM 0 HB3 LYS A 28 0.335 -3.436 -6.362 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -0.678 -5.892 -6.251 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -1.846 -5.140 -5.182 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -1.172 -4.078 -7.954 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -2.500 -5.175 -7.633 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -3.783 -3.562 -6.624 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -2.406 -2.775 -5.878 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -3.403 -1.379 -7.570 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -1.826 -1.811 -8.030 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -3.160 -2.574 -8.752 1.00 0.00 H new ATOM 437 N GLN A 29 3.184 -4.196 -5.855 1.00 0.00 N ATOM 438 CA GLN A 29 4.292 -4.461 -6.765 1.00 0.00 C ATOM 439 C GLN A 29 5.368 -5.332 -6.114 1.00 0.00 C ATOM 440 O GLN A 29 6.145 -5.987 -6.809 1.00 0.00 O ATOM 441 CB GLN A 29 4.908 -3.142 -7.240 1.00 0.00 C ATOM 442 CG GLN A 29 4.525 -2.769 -8.662 1.00 0.00 C ATOM 443 CD GLN A 29 3.083 -2.313 -8.776 1.00 0.00 C ATOM 444 OE1 GLN A 29 2.154 -3.090 -8.561 1.00 0.00 O ATOM 445 NE2 GLN A 29 2.890 -1.043 -9.118 1.00 0.00 N ATOM 0 H GLN A 29 3.259 -3.317 -5.344 1.00 0.00 H new ATOM 0 HA GLN A 29 3.893 -5.008 -7.619 1.00 0.00 H new ATOM 0 HB2 GLN A 29 4.597 -2.343 -6.567 1.00 0.00 H new ATOM 0 HB3 GLN A 29 5.994 -3.212 -7.172 1.00 0.00 H new ATOM 0 HG2 GLN A 29 5.183 -1.975 -9.015 1.00 0.00 H new ATOM 0 HG3 GLN A 29 4.684 -3.628 -9.314 1.00 0.00 H new ATOM 0 HE21 GLN A 29 3.690 -0.433 -9.287 1.00 0.00 H new ATOM 0 HE22 GLN A 29 1.942 -0.678 -9.211 1.00 0.00 H new ATOM 454 N PHE A 30 5.423 -5.330 -4.785 1.00 0.00 N ATOM 455 CA PHE A 30 6.423 -6.119 -4.067 1.00 0.00 C ATOM 456 C PHE A 30 5.781 -7.221 -3.228 1.00 0.00 C ATOM 457 O PHE A 30 6.222 -8.369 -3.257 1.00 0.00 O ATOM 458 CB PHE A 30 7.266 -5.210 -3.170 1.00 0.00 C ATOM 459 CG PHE A 30 8.512 -4.698 -3.836 1.00 0.00 C ATOM 460 CD1 PHE A 30 9.686 -5.433 -3.794 1.00 0.00 C ATOM 461 CD2 PHE A 30 8.508 -3.484 -4.502 1.00 0.00 C ATOM 462 CE1 PHE A 30 10.834 -4.966 -4.405 1.00 0.00 C ATOM 463 CE2 PHE A 30 9.653 -3.011 -5.115 1.00 0.00 C ATOM 464 CZ PHE A 30 10.817 -3.754 -5.067 1.00 0.00 C ATOM 0 H PHE A 30 4.793 -4.796 -4.186 1.00 0.00 H new ATOM 0 HA PHE A 30 7.062 -6.594 -4.811 1.00 0.00 H new ATOM 0 HB2 PHE A 30 6.659 -4.362 -2.852 1.00 0.00 H new ATOM 0 HB3 PHE A 30 7.544 -5.758 -2.270 1.00 0.00 H new ATOM 0 HD1 PHE A 30 9.704 -6.382 -3.278 1.00 0.00 H new ATOM 0 HD2 PHE A 30 7.600 -2.900 -4.543 1.00 0.00 H new ATOM 0 HE1 PHE A 30 11.743 -5.548 -4.365 1.00 0.00 H new ATOM 0 HE2 PHE A 30 9.638 -2.062 -5.631 1.00 0.00 H new ATOM 0 HZ PHE A 30 11.713 -3.387 -5.547 1.00 0.00 H new ATOM 474 N TYR A 31 4.750 -6.864 -2.471 1.00 0.00 N ATOM 475 CA TYR A 31 4.064 -7.825 -1.611 1.00 0.00 C ATOM 476 C TYR A 31 3.170 -8.772 -2.414 1.00 0.00 C ATOM 477 O TYR A 31 2.608 -9.715 -1.861 1.00 0.00 O ATOM 478 CB TYR A 31 3.228 -7.091 -0.561 1.00 0.00 C ATOM 479 CG TYR A 31 3.252 -7.750 0.799 1.00 0.00 C ATOM 480 CD1 TYR A 31 2.397 -8.804 1.097 1.00 0.00 C ATOM 481 CD2 TYR A 31 4.128 -7.317 1.786 1.00 0.00 C ATOM 482 CE1 TYR A 31 2.416 -9.409 2.339 1.00 0.00 C ATOM 483 CE2 TYR A 31 4.154 -7.916 3.032 1.00 0.00 C ATOM 484 CZ TYR A 31 3.296 -8.962 3.303 1.00 0.00 C ATOM 485 OH TYR A 31 3.317 -9.561 4.541 1.00 0.00 O ATOM 0 H TYR A 31 4.370 -5.918 -2.434 1.00 0.00 H new ATOM 0 HA TYR A 31 4.828 -8.425 -1.117 1.00 0.00 H new ATOM 0 HB2 TYR A 31 3.594 -6.069 -0.467 1.00 0.00 H new ATOM 0 HB3 TYR A 31 2.196 -7.030 -0.908 1.00 0.00 H new ATOM 0 HD1 TYR A 31 1.706 -9.156 0.345 1.00 0.00 H new ATOM 0 HD2 TYR A 31 4.801 -6.498 1.577 1.00 0.00 H new ATOM 0 HE1 TYR A 31 1.745 -10.228 2.554 1.00 0.00 H new ATOM 0 HE2 TYR A 31 4.842 -7.567 3.788 1.00 0.00 H new ATOM 0 HH TYR A 31 3.994 -9.128 5.102 1.00 0.00 H new ATOM 495 N HIS A 32 3.040 -8.523 -3.715 1.00 0.00 N ATOM 496 CA HIS A 32 2.210 -9.368 -4.566 1.00 0.00 C ATOM 497 C HIS A 32 2.893 -9.655 -5.903 1.00 0.00 C ATOM 498 O HIS A 32 2.241 -10.059 -6.866 1.00 0.00 O ATOM 499 CB HIS A 32 0.851 -8.711 -4.804 1.00 0.00 C ATOM 500 CG HIS A 32 -0.034 -8.707 -3.596 1.00 0.00 C ATOM 501 ND1 HIS A 32 -0.975 -9.678 -3.328 1.00 0.00 N ATOM 502 CD2 HIS A 32 -0.113 -7.819 -2.573 1.00 0.00 C ATOM 503 CE1 HIS A 32 -1.583 -9.353 -2.178 1.00 0.00 C ATOM 504 NE2 HIS A 32 -1.096 -8.235 -1.680 1.00 0.00 N ATOM 0 H HIS A 32 3.495 -7.749 -4.199 1.00 0.00 H new ATOM 0 HA HIS A 32 2.064 -10.317 -4.050 1.00 0.00 H new ATOM 0 HB2 HIS A 32 1.006 -7.684 -5.133 1.00 0.00 H new ATOM 0 HB3 HIS A 32 0.342 -9.232 -5.615 1.00 0.00 H new ATOM 0 HD2 HIS A 32 0.491 -6.930 -2.468 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -2.370 -9.933 -1.719 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -1.381 -7.770 -0.818 1.00 0.00 H new