USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=13 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= 0.412 USER MOD Set 1.2: A 14 CYS SG : rot 146:sc= 0.429 USER MOD Set 1.3: A 27 HIS : no HE2:sc= -0.697 K(o=-0.17,f=-2.6) USER MOD Set 1.4: A 28 LYS NZ :NH3+ 140:sc= -0.405 (180deg=-0.888!) USER MOD Set 1.5: A 32 HIS : no HD1:sc= 0.0946 K(o=-0.17,f=-2.8) USER MOD Single : A 9 LYS NZ :NH3+ 179:sc= 0.174 (180deg=0.173) USER MOD Single : A 10 TYR OH : rot 11:sc= 0.975 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= -0.008 USER MOD Single : A 19 ASN : amide:sc= -0.202 X(o=-0.2,f=-0.023) 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= -0.58 USER MOD Single : A 24 TYR OH : rot 84:sc= 1.16 USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=-0.25) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 111 N LYS A 9 -5.752 2.953 -1.091 1.00 0.00 N ATOM 112 CA LYS A 9 -4.630 2.670 -0.203 1.00 0.00 C ATOM 113 C LYS A 9 -5.001 1.614 0.837 1.00 0.00 C ATOM 114 O LYS A 9 -4.760 1.791 2.030 1.00 0.00 O ATOM 115 CB LYS A 9 -4.168 3.950 0.496 1.00 0.00 C ATOM 116 CG LYS A 9 -4.083 5.160 -0.421 1.00 0.00 C ATOM 117 CD LYS A 9 -4.614 6.413 0.258 1.00 0.00 C ATOM 118 CE LYS A 9 -3.518 7.145 1.012 1.00 0.00 C ATOM 119 NZ LYS A 9 -3.878 8.567 1.274 1.00 0.00 N ATOM 0 HA LYS A 9 -3.814 2.280 -0.811 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -4.854 4.174 1.313 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -3.189 3.775 0.941 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -3.047 5.319 -0.721 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.652 4.969 -1.331 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -5.048 7.077 -0.490 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -5.414 6.143 0.948 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -3.328 6.638 1.958 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -2.593 7.105 0.437 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -3.111 9.027 1.805 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -4.018 9.062 0.370 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -4.756 8.606 1.830 1.00 0.00 H new ATOM 133 N TYR A 10 -5.586 0.515 0.373 1.00 0.00 N ATOM 134 CA TYR A 10 -5.985 -0.571 1.260 1.00 0.00 C ATOM 135 C TYR A 10 -6.047 -1.891 0.500 1.00 0.00 C ATOM 136 O TYR A 10 -6.688 -1.982 -0.547 1.00 0.00 O ATOM 137 CB TYR A 10 -7.344 -0.267 1.894 1.00 0.00 C ATOM 138 CG TYR A 10 -7.670 -1.150 3.078 1.00 0.00 C ATOM 139 CD1 TYR A 10 -7.885 -2.512 2.915 1.00 0.00 C ATOM 140 CD2 TYR A 10 -7.762 -0.620 4.359 1.00 0.00 C ATOM 141 CE1 TYR A 10 -8.184 -3.321 3.995 1.00 0.00 C ATOM 142 CE2 TYR A 10 -8.059 -1.422 5.444 1.00 0.00 C ATOM 143 CZ TYR A 10 -8.269 -2.772 5.257 1.00 0.00 C ATOM 144 OH TYR A 10 -8.565 -3.575 6.334 1.00 0.00 O ATOM 0 H TYR A 10 -5.794 0.353 -0.612 1.00 0.00 H new ATOM 0 HA TYR A 10 -5.238 -0.660 2.049 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -7.362 0.775 2.213 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -8.122 -0.383 1.139 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -7.818 -2.946 1.928 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -7.599 0.437 4.509 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -8.350 -4.378 3.851 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -8.126 -0.994 6.433 1.00 0.00 H new ATOM 0 HH TYR A 10 -8.505 -4.516 6.067 1.00 0.00 H new ATOM 154 N CYS A 11 -5.379 -2.912 1.029 1.00 0.00 N ATOM 155 CA CYS A 11 -5.367 -4.221 0.385 1.00 0.00 C ATOM 156 C CYS A 11 -6.588 -5.042 0.787 1.00 0.00 C ATOM 157 O CYS A 11 -6.872 -5.216 1.972 1.00 0.00 O ATOM 158 CB CYS A 11 -4.086 -4.984 0.727 1.00 0.00 C ATOM 159 SG CYS A 11 -3.786 -6.425 -0.347 1.00 0.00 S ATOM 0 H CYS A 11 -4.843 -2.859 1.895 1.00 0.00 H new ATOM 0 HA CYS A 11 -5.400 -4.059 -0.692 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.237 -4.304 0.654 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -4.138 -5.318 1.763 1.00 0.00 H new ATOM 0 HG CYS A 11 -3.080 -7.306 0.297 1.00 0.00 H new ATOM 164 N SER A 12 -7.303 -5.544 -0.214 1.00 0.00 N ATOM 165 CA SER A 12 -8.499 -6.352 0.014 1.00 0.00 C ATOM 166 C SER A 12 -8.152 -7.827 0.211 1.00 0.00 C ATOM 167 O SER A 12 -9.010 -8.698 0.065 1.00 0.00 O ATOM 168 CB SER A 12 -9.469 -6.201 -1.158 1.00 0.00 C ATOM 169 OG SER A 12 -10.353 -5.112 -0.953 1.00 0.00 O ATOM 0 H SER A 12 -7.074 -5.405 -1.198 1.00 0.00 H new ATOM 0 HA SER A 12 -8.972 -5.991 0.927 1.00 0.00 H new ATOM 0 HB2 SER A 12 -8.909 -6.049 -2.080 1.00 0.00 H new ATOM 0 HB3 SER A 12 -10.042 -7.120 -1.280 1.00 0.00 H new ATOM 0 HG SER A 12 -10.962 -5.036 -1.717 1.00 0.00 H new ATOM 175 N THR A 13 -6.894 -8.106 0.537 1.00 0.00 N ATOM 176 CA THR A 13 -6.446 -9.475 0.743 1.00 0.00 C ATOM 177 C THR A 13 -5.597 -9.590 2.005 1.00 0.00 C ATOM 178 O THR A 13 -5.650 -10.598 2.709 1.00 0.00 O ATOM 179 CB THR A 13 -5.647 -9.959 -0.466 1.00 0.00 C ATOM 180 OG1 THR A 13 -6.412 -9.843 -1.652 1.00 0.00 O ATOM 181 CG2 THR A 13 -5.195 -11.399 -0.349 1.00 0.00 C ATOM 0 H THR A 13 -6.168 -7.401 0.664 1.00 0.00 H new ATOM 0 HA THR A 13 -7.329 -10.103 0.864 1.00 0.00 H new ATOM 0 HB THR A 13 -4.764 -9.321 -0.502 1.00 0.00 H new ATOM 0 HG1 THR A 13 -5.882 -10.156 -2.415 1.00 0.00 H new ATOM 0 HG21 THR A 13 -4.634 -11.678 -1.241 1.00 0.00 H new ATOM 0 HG22 THR A 13 -4.560 -11.511 0.530 1.00 0.00 H new ATOM 0 HG23 THR A 13 -6.066 -12.047 -0.251 1.00 0.00 H new ATOM 189 N CYS A 14 -4.818 -8.551 2.288 1.00 0.00 N ATOM 190 CA CYS A 14 -3.962 -8.545 3.470 1.00 0.00 C ATOM 191 C CYS A 14 -4.597 -7.753 4.613 1.00 0.00 C ATOM 192 O CYS A 14 -4.049 -7.695 5.713 1.00 0.00 O ATOM 193 CB CYS A 14 -2.592 -7.955 3.133 1.00 0.00 C ATOM 194 SG CYS A 14 -1.719 -8.819 1.790 1.00 0.00 S ATOM 0 H CYS A 14 -4.761 -7.706 1.719 1.00 0.00 H new ATOM 0 HA CYS A 14 -3.840 -9.578 3.795 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -2.718 -6.908 2.856 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.970 -7.975 4.028 1.00 0.00 H new ATOM 0 HG CYS A 14 -1.018 -7.963 1.107 1.00 0.00 H new ATOM 199 N ASP A 15 -5.751 -7.143 4.350 1.00 0.00 N ATOM 200 CA ASP A 15 -6.444 -6.356 5.362 1.00 0.00 C ATOM 201 C ASP A 15 -5.536 -5.258 5.899 1.00 0.00 C ATOM 202 O ASP A 15 -5.566 -4.932 7.086 1.00 0.00 O ATOM 203 CB ASP A 15 -6.916 -7.257 6.504 1.00 0.00 C ATOM 204 CG ASP A 15 -8.400 -7.114 6.779 1.00 0.00 C ATOM 205 OD1 ASP A 15 -8.843 -5.985 7.074 1.00 0.00 O ATOM 206 OD2 ASP A 15 -9.120 -8.133 6.698 1.00 0.00 O ATOM 0 H ASP A 15 -6.223 -7.180 3.447 1.00 0.00 H new ATOM 0 HA ASP A 15 -7.315 -5.890 4.900 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -6.693 -8.296 6.259 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -6.357 -7.016 7.408 1.00 0.00 H new ATOM 211 N ILE A 16 -4.731 -4.696 5.010 1.00 0.00 N ATOM 212 CA ILE A 16 -3.804 -3.632 5.377 1.00 0.00 C ATOM 213 C ILE A 16 -4.209 -2.312 4.735 1.00 0.00 C ATOM 214 O ILE A 16 -4.984 -2.287 3.779 1.00 0.00 O ATOM 215 CB ILE A 16 -2.360 -3.970 4.953 1.00 0.00 C ATOM 216 CG1 ILE A 16 -2.044 -5.438 5.251 1.00 0.00 C ATOM 217 CG2 ILE A 16 -1.372 -3.058 5.663 1.00 0.00 C ATOM 218 CD1 ILE A 16 -2.080 -5.776 6.726 1.00 0.00 C ATOM 0 H ILE A 16 -4.700 -4.959 4.025 1.00 0.00 H new ATOM 0 HA ILE A 16 -3.843 -3.538 6.462 1.00 0.00 H new ATOM 0 HB ILE A 16 -2.268 -3.809 3.879 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -2.759 -6.070 4.724 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -1.057 -5.676 4.856 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -0.358 -3.309 5.353 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -1.584 -2.021 5.405 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -1.465 -3.190 6.741 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -1.847 -6.832 6.863 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -1.345 -5.170 7.256 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -3.074 -5.570 7.122 1.00 0.00 H new ATOM 230 N SER A 17 -3.681 -1.218 5.266 1.00 0.00 N ATOM 231 CA SER A 17 -3.986 0.108 4.743 1.00 0.00 C ATOM 232 C SER A 17 -2.708 0.907 4.517 1.00 0.00 C ATOM 233 O SER A 17 -1.655 0.580 5.065 1.00 0.00 O ATOM 234 CB SER A 17 -4.911 0.858 5.704 1.00 0.00 C ATOM 235 OG SER A 17 -5.354 2.079 5.136 1.00 0.00 O ATOM 0 H SER A 17 -3.039 -1.222 6.059 1.00 0.00 H new ATOM 0 HA SER A 17 -4.492 -0.012 3.785 1.00 0.00 H new ATOM 0 HB2 SER A 17 -5.771 0.234 5.948 1.00 0.00 H new ATOM 0 HB3 SER A 17 -4.386 1.057 6.638 1.00 0.00 H new ATOM 0 HG SER A 17 -5.945 2.539 5.768 1.00 0.00 H new ATOM 241 N PHE A 18 -2.808 1.954 3.706 1.00 0.00 N ATOM 242 CA PHE A 18 -1.667 2.796 3.403 1.00 0.00 C ATOM 243 C PHE A 18 -2.071 4.267 3.403 1.00 0.00 C ATOM 244 O PHE A 18 -3.142 4.628 2.918 1.00 0.00 O ATOM 245 CB PHE A 18 -1.085 2.411 2.043 1.00 0.00 C ATOM 246 CG PHE A 18 -0.483 1.035 2.016 1.00 0.00 C ATOM 247 CD1 PHE A 18 0.782 0.805 2.531 1.00 0.00 C ATOM 248 CD2 PHE A 18 -1.186 -0.030 1.476 1.00 0.00 C ATOM 249 CE1 PHE A 18 1.336 -0.461 2.508 1.00 0.00 C ATOM 250 CE2 PHE A 18 -0.639 -1.298 1.451 1.00 0.00 C ATOM 251 CZ PHE A 18 0.623 -1.514 1.967 1.00 0.00 C ATOM 0 H PHE A 18 -3.674 2.237 3.247 1.00 0.00 H new ATOM 0 HA PHE A 18 -0.909 2.647 4.172 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -1.871 2.470 1.291 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -0.322 3.138 1.764 1.00 0.00 H new ATOM 0 HD1 PHE A 18 1.342 1.625 2.956 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -2.173 0.133 1.070 1.00 0.00 H new ATOM 0 HE1 PHE A 18 2.324 -0.627 2.912 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -1.198 -2.120 1.028 1.00 0.00 H new ATOM 0 HZ PHE A 18 1.053 -2.505 1.948 1.00 0.00 H new ATOM 261 N ASN A 19 -1.207 5.108 3.951 1.00 0.00 N ATOM 262 CA ASN A 19 -1.472 6.542 4.011 1.00 0.00 C ATOM 263 C ASN A 19 -1.052 7.235 2.715 1.00 0.00 C ATOM 264 O ASN A 19 -1.167 8.455 2.588 1.00 0.00 O ATOM 265 CB ASN A 19 -0.739 7.168 5.199 1.00 0.00 C ATOM 266 CG ASN A 19 -1.451 6.918 6.513 1.00 0.00 C ATOM 267 OD1 ASN A 19 -0.860 6.408 7.466 1.00 0.00 O ATOM 268 ND2 ASN A 19 -2.729 7.276 6.572 1.00 0.00 N ATOM 0 H ASN A 19 -0.317 4.825 4.361 1.00 0.00 H new ATOM 0 HA ASN A 19 -2.546 6.680 4.140 1.00 0.00 H new ATOM 0 HB2 ASN A 19 0.271 6.763 5.253 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -0.644 8.242 5.039 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -3.260 7.132 7.431 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -3.179 7.695 5.758 1.00 0.00 H new ATOM 275 N TYR A 20 -0.567 6.452 1.754 1.00 0.00 N ATOM 276 CA TYR A 20 -0.137 6.988 0.469 1.00 0.00 C ATOM 277 C TYR A 20 -0.426 5.992 -0.647 1.00 0.00 C ATOM 278 O TYR A 20 0.052 4.858 -0.618 1.00 0.00 O ATOM 279 CB TYR A 20 1.356 7.318 0.502 1.00 0.00 C ATOM 280 CG TYR A 20 1.687 8.554 1.309 1.00 0.00 C ATOM 281 CD1 TYR A 20 0.936 9.714 1.177 1.00 0.00 C ATOM 282 CD2 TYR A 20 2.752 8.559 2.201 1.00 0.00 C ATOM 283 CE1 TYR A 20 1.237 10.846 1.911 1.00 0.00 C ATOM 284 CE2 TYR A 20 3.057 9.686 2.940 1.00 0.00 C ATOM 285 CZ TYR A 20 2.298 10.826 2.792 1.00 0.00 C ATOM 286 OH TYR A 20 2.599 11.951 3.525 1.00 0.00 O ATOM 0 H TYR A 20 -0.463 5.441 1.843 1.00 0.00 H new ATOM 0 HA TYR A 20 -0.695 7.904 0.275 1.00 0.00 H new ATOM 0 HB2 TYR A 20 1.898 6.468 0.917 1.00 0.00 H new ATOM 0 HB3 TYR A 20 1.712 7.455 -0.519 1.00 0.00 H new ATOM 0 HD1 TYR A 20 0.103 9.732 0.490 1.00 0.00 H new ATOM 0 HD2 TYR A 20 3.351 7.668 2.319 1.00 0.00 H new ATOM 0 HE1 TYR A 20 0.644 11.741 1.795 1.00 0.00 H new ATOM 0 HE2 TYR A 20 3.887 9.673 3.631 1.00 0.00 H new ATOM 0 HH TYR A 20 3.373 11.770 4.098 1.00 0.00 H new ATOM 296 N VAL A 21 -1.214 6.418 -1.630 1.00 0.00 N ATOM 297 CA VAL A 21 -1.566 5.554 -2.753 1.00 0.00 C ATOM 298 C VAL A 21 -0.320 4.924 -3.367 1.00 0.00 C ATOM 299 O VAL A 21 -0.373 3.821 -3.911 1.00 0.00 O ATOM 300 CB VAL A 21 -2.337 6.322 -3.844 1.00 0.00 C ATOM 301 CG1 VAL A 21 -2.980 5.353 -4.825 1.00 0.00 C ATOM 302 CG2 VAL A 21 -3.389 7.231 -3.223 1.00 0.00 C ATOM 0 H VAL A 21 -1.620 7.353 -1.672 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.212 4.770 -2.358 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.628 6.945 -4.389 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -3.520 5.913 -5.588 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -2.207 4.748 -5.298 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -3.674 4.703 -4.292 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -3.921 7.763 -4.011 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -4.096 6.631 -2.650 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.904 7.950 -2.563 1.00 0.00 H new ATOM 312 N LYS A 22 0.804 5.627 -3.263 1.00 0.00 N ATOM 313 CA LYS A 22 2.066 5.131 -3.794 1.00 0.00 C ATOM 314 C LYS A 22 2.503 3.883 -3.038 1.00 0.00 C ATOM 315 O LYS A 22 2.968 2.913 -3.636 1.00 0.00 O ATOM 316 CB LYS A 22 3.148 6.208 -3.700 1.00 0.00 C ATOM 317 CG LYS A 22 3.238 7.089 -4.934 1.00 0.00 C ATOM 318 CD LYS A 22 1.946 7.853 -5.169 1.00 0.00 C ATOM 319 CE LYS A 22 2.132 8.963 -6.192 1.00 0.00 C ATOM 320 NZ LYS A 22 0.925 9.139 -7.046 1.00 0.00 N ATOM 0 H LYS A 22 0.865 6.542 -2.816 1.00 0.00 H new ATOM 0 HA LYS A 22 1.921 4.875 -4.843 1.00 0.00 H new ATOM 0 HB2 LYS A 22 2.951 6.835 -2.830 1.00 0.00 H new ATOM 0 HB3 LYS A 22 4.113 5.728 -3.535 1.00 0.00 H new ATOM 0 HG2 LYS A 22 4.062 7.793 -4.820 1.00 0.00 H new ATOM 0 HG3 LYS A 22 3.462 6.474 -5.806 1.00 0.00 H new ATOM 0 HD2 LYS A 22 1.173 7.166 -5.513 1.00 0.00 H new ATOM 0 HD3 LYS A 22 1.598 8.279 -4.228 1.00 0.00 H new ATOM 0 HE2 LYS A 22 2.352 9.898 -5.677 1.00 0.00 H new ATOM 0 HE3 LYS A 22 2.992 8.736 -6.822 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 1.092 9.905 -7.730 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 0.730 8.255 -7.557 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 0.109 9.381 -6.448 1.00 0.00 H new ATOM 334 N THR A 23 2.341 3.912 -1.720 1.00 0.00 N ATOM 335 CA THR A 23 2.709 2.776 -0.888 1.00 0.00 C ATOM 336 C THR A 23 1.835 1.578 -1.221 1.00 0.00 C ATOM 337 O THR A 23 2.313 0.445 -1.292 1.00 0.00 O ATOM 338 CB THR A 23 2.582 3.129 0.594 1.00 0.00 C ATOM 339 OG1 THR A 23 3.033 4.450 0.835 1.00 0.00 O ATOM 340 CG2 THR A 23 3.364 2.203 1.500 1.00 0.00 C ATOM 0 H THR A 23 1.959 4.707 -1.208 1.00 0.00 H new ATOM 0 HA THR A 23 3.749 2.521 -1.092 1.00 0.00 H new ATOM 0 HB THR A 23 1.522 3.025 0.826 1.00 0.00 H new ATOM 0 HG1 THR A 23 2.942 4.658 1.788 1.00 0.00 H new ATOM 0 HG21 THR A 23 3.230 2.510 2.537 1.00 0.00 H new ATOM 0 HG22 THR A 23 3.004 1.182 1.374 1.00 0.00 H new ATOM 0 HG23 THR A 23 4.422 2.249 1.242 1.00 0.00 H new ATOM 348 N TYR A 24 0.552 1.839 -1.443 1.00 0.00 N ATOM 349 CA TYR A 24 -0.387 0.785 -1.791 1.00 0.00 C ATOM 350 C TYR A 24 0.033 0.127 -3.097 1.00 0.00 C ATOM 351 O TYR A 24 -0.174 -1.068 -3.301 1.00 0.00 O ATOM 352 CB TYR A 24 -1.798 1.352 -1.917 1.00 0.00 C ATOM 353 CG TYR A 24 -2.859 0.300 -2.146 1.00 0.00 C ATOM 354 CD1 TYR A 24 -2.863 -0.881 -1.414 1.00 0.00 C ATOM 355 CD2 TYR A 24 -3.856 0.487 -3.094 1.00 0.00 C ATOM 356 CE1 TYR A 24 -3.830 -1.846 -1.622 1.00 0.00 C ATOM 357 CE2 TYR A 24 -4.827 -0.473 -3.308 1.00 0.00 C ATOM 358 CZ TYR A 24 -4.809 -1.638 -2.569 1.00 0.00 C ATOM 359 OH TYR A 24 -5.775 -2.596 -2.779 1.00 0.00 O ATOM 0 H TYR A 24 0.141 2.771 -1.388 1.00 0.00 H new ATOM 0 HA TYR A 24 -0.384 0.036 -0.999 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -2.039 1.907 -1.010 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -1.821 2.064 -2.742 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -2.098 -1.048 -0.670 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -3.873 1.398 -3.674 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -3.818 -2.759 -1.045 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -5.596 -0.312 -4.050 1.00 0.00 H new ATOM 0 HH TYR A 24 -6.497 -2.481 -2.126 1.00 0.00 H new ATOM 369 N LEU A 25 0.647 0.919 -3.969 1.00 0.00 N ATOM 370 CA LEU A 25 1.127 0.417 -5.247 1.00 0.00 C ATOM 371 C LEU A 25 2.390 -0.397 -5.028 1.00 0.00 C ATOM 372 O LEU A 25 2.559 -1.476 -5.595 1.00 0.00 O ATOM 373 CB LEU A 25 1.401 1.574 -6.212 1.00 0.00 C ATOM 374 CG LEU A 25 0.157 2.314 -6.706 1.00 0.00 C ATOM 375 CD1 LEU A 25 0.477 3.778 -6.966 1.00 0.00 C ATOM 376 CD2 LEU A 25 -0.389 1.653 -7.963 1.00 0.00 C ATOM 0 H LEU A 25 0.823 1.911 -3.812 1.00 0.00 H new ATOM 0 HA LEU A 25 0.360 -0.219 -5.689 1.00 0.00 H new ATOM 0 HB2 LEU A 25 2.059 2.290 -5.719 1.00 0.00 H new ATOM 0 HB3 LEU A 25 1.941 1.186 -7.076 1.00 0.00 H new ATOM 0 HG LEU A 25 -0.608 2.263 -5.931 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -0.419 4.290 -7.317 1.00 0.00 H new ATOM 0 HD12 LEU A 25 0.823 4.244 -6.044 1.00 0.00 H new ATOM 0 HD13 LEU A 25 1.257 3.851 -7.724 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -1.274 2.191 -8.302 1.00 0.00 H new ATOM 0 HD22 LEU A 25 0.370 1.675 -8.745 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -0.655 0.619 -7.744 1.00 0.00 H new ATOM 388 N ALA A 26 3.271 0.131 -4.185 1.00 0.00 N ATOM 389 CA ALA A 26 4.517 -0.540 -3.866 1.00 0.00 C ATOM 390 C ALA A 26 4.248 -1.887 -3.204 1.00 0.00 C ATOM 391 O ALA A 26 5.016 -2.834 -3.371 1.00 0.00 O ATOM 392 CB ALA A 26 5.375 0.335 -2.964 1.00 0.00 C ATOM 0 H ALA A 26 3.141 1.025 -3.711 1.00 0.00 H new ATOM 0 HA ALA A 26 5.059 -0.717 -4.795 1.00 0.00 H new ATOM 0 HB1 ALA A 26 6.306 -0.183 -2.734 1.00 0.00 H new ATOM 0 HB2 ALA A 26 5.597 1.273 -3.472 1.00 0.00 H new ATOM 0 HB3 ALA A 26 4.837 0.542 -2.039 1.00 0.00 H new ATOM 398 N HIS A 27 3.150 -1.968 -2.453 1.00 0.00 N ATOM 399 CA HIS A 27 2.788 -3.206 -1.774 1.00 0.00 C ATOM 400 C HIS A 27 2.363 -4.271 -2.784 1.00 0.00 C ATOM 401 O HIS A 27 2.694 -5.447 -2.637 1.00 0.00 O ATOM 402 CB HIS A 27 1.659 -2.957 -0.764 1.00 0.00 C ATOM 403 CG HIS A 27 1.037 -4.217 -0.244 1.00 0.00 C ATOM 404 ND1 HIS A 27 1.588 -4.994 0.750 1.00 0.00 N ATOM 405 CD2 HIS A 27 -0.103 -4.848 -0.623 1.00 0.00 C ATOM 406 CE1 HIS A 27 0.787 -6.053 0.934 1.00 0.00 C ATOM 407 NE2 HIS A 27 -0.253 -6.010 0.125 1.00 0.00 N ATOM 0 H HIS A 27 2.501 -1.195 -2.302 1.00 0.00 H new ATOM 0 HA HIS A 27 3.665 -3.567 -1.237 1.00 0.00 H new ATOM 0 HB2 HIS A 27 2.052 -2.382 0.074 1.00 0.00 H new ATOM 0 HB3 HIS A 27 0.888 -2.348 -1.235 1.00 0.00 H new ATOM 0 HD1 HIS A 27 2.452 -4.799 1.256 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -0.786 -4.502 -1.385 1.00 0.00 H new ATOM 0 HE1 HIS A 27 0.970 -6.839 1.652 1.00 0.00 H new ATOM 415 N LYS A 28 1.627 -3.851 -3.806 1.00 0.00 N ATOM 416 CA LYS A 28 1.160 -4.771 -4.836 1.00 0.00 C ATOM 417 C LYS A 28 2.304 -5.183 -5.757 1.00 0.00 C ATOM 418 O LYS A 28 2.360 -6.320 -6.225 1.00 0.00 O ATOM 419 CB LYS A 28 0.038 -4.129 -5.653 1.00 0.00 C ATOM 420 CG LYS A 28 -0.863 -5.135 -6.348 1.00 0.00 C ATOM 421 CD LYS A 28 -1.871 -5.741 -5.384 1.00 0.00 C ATOM 422 CE LYS A 28 -2.820 -4.687 -4.838 1.00 0.00 C ATOM 423 NZ LYS A 28 -2.399 -4.200 -3.495 1.00 0.00 N ATOM 0 H LYS A 28 1.341 -2.882 -3.944 1.00 0.00 H new ATOM 0 HA LYS A 28 0.775 -5.664 -4.343 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -0.568 -3.506 -4.995 1.00 0.00 H new ATOM 0 HB3 LYS A 28 0.477 -3.470 -6.402 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -1.390 -4.647 -7.168 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -0.256 -5.927 -6.786 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -2.442 -6.518 -5.893 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -1.345 -6.221 -4.559 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -2.866 -3.847 -5.531 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -3.826 -5.103 -4.774 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -2.547 -3.172 -3.436 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -2.964 -4.674 -2.761 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -1.392 -4.414 -3.348 1.00 0.00 H new ATOM 437 N GLN A 29 3.211 -4.247 -6.017 1.00 0.00 N ATOM 438 CA GLN A 29 4.352 -4.508 -6.886 1.00 0.00 C ATOM 439 C GLN A 29 5.510 -5.147 -6.118 1.00 0.00 C ATOM 440 O GLN A 29 6.443 -5.678 -6.721 1.00 0.00 O ATOM 441 CB GLN A 29 4.822 -3.212 -7.547 1.00 0.00 C ATOM 442 CG GLN A 29 5.262 -3.390 -8.991 1.00 0.00 C ATOM 443 CD GLN A 29 5.886 -2.135 -9.569 1.00 0.00 C ATOM 444 OE1 GLN A 29 6.733 -1.502 -8.938 1.00 0.00 O ATOM 445 NE2 GLN A 29 5.472 -1.769 -10.776 1.00 0.00 N ATOM 0 H GLN A 29 3.178 -3.301 -5.638 1.00 0.00 H new ATOM 0 HA GLN A 29 4.027 -5.210 -7.654 1.00 0.00 H new ATOM 0 HB2 GLN A 29 4.014 -2.481 -7.510 1.00 0.00 H new ATOM 0 HB3 GLN A 29 5.651 -2.800 -6.971 1.00 0.00 H new ATOM 0 HG2 GLN A 29 5.979 -4.208 -9.050 1.00 0.00 H new ATOM 0 HG3 GLN A 29 4.402 -3.676 -9.597 1.00 0.00 H new ATOM 0 HE21 GLN A 29 4.768 -2.323 -11.263 1.00 0.00 H new ATOM 0 HE22 GLN A 29 5.858 -0.934 -11.216 1.00 0.00 H new ATOM 454 N PHE A 30 5.456 -5.088 -4.789 1.00 0.00 N ATOM 455 CA PHE A 30 6.513 -5.659 -3.959 1.00 0.00 C ATOM 456 C PHE A 30 6.021 -6.887 -3.196 1.00 0.00 C ATOM 457 O PHE A 30 6.657 -7.941 -3.225 1.00 0.00 O ATOM 458 CB PHE A 30 7.038 -4.613 -2.974 1.00 0.00 C ATOM 459 CG PHE A 30 8.378 -4.958 -2.390 1.00 0.00 C ATOM 460 CD1 PHE A 30 9.451 -5.256 -3.216 1.00 0.00 C ATOM 461 CD2 PHE A 30 8.565 -4.986 -1.018 1.00 0.00 C ATOM 462 CE1 PHE A 30 10.687 -5.573 -2.682 1.00 0.00 C ATOM 463 CE2 PHE A 30 9.798 -5.303 -0.479 1.00 0.00 C ATOM 464 CZ PHE A 30 10.860 -5.597 -1.312 1.00 0.00 C ATOM 0 H PHE A 30 4.696 -4.653 -4.267 1.00 0.00 H new ATOM 0 HA PHE A 30 7.321 -5.970 -4.621 1.00 0.00 H new ATOM 0 HB2 PHE A 30 7.109 -3.651 -3.482 1.00 0.00 H new ATOM 0 HB3 PHE A 30 6.318 -4.494 -2.165 1.00 0.00 H new ATOM 0 HD1 PHE A 30 9.320 -5.240 -4.288 1.00 0.00 H new ATOM 0 HD2 PHE A 30 7.738 -4.758 -0.362 1.00 0.00 H new ATOM 0 HE1 PHE A 30 11.516 -5.801 -3.336 1.00 0.00 H new ATOM 0 HE2 PHE A 30 9.931 -5.321 0.593 1.00 0.00 H new ATOM 0 HZ PHE A 30 11.824 -5.845 -0.893 1.00 0.00 H new ATOM 474 N TYR A 31 4.891 -6.744 -2.511 1.00 0.00 N ATOM 475 CA TYR A 31 4.325 -7.844 -1.738 1.00 0.00 C ATOM 476 C TYR A 31 3.677 -8.880 -2.651 1.00 0.00 C ATOM 477 O TYR A 31 3.914 -10.079 -2.511 1.00 0.00 O ATOM 478 CB TYR A 31 3.296 -7.316 -0.737 1.00 0.00 C ATOM 479 CG TYR A 31 3.134 -8.191 0.486 1.00 0.00 C ATOM 480 CD1 TYR A 31 2.456 -9.400 0.411 1.00 0.00 C ATOM 481 CD2 TYR A 31 3.659 -7.806 1.713 1.00 0.00 C ATOM 482 CE1 TYR A 31 2.305 -10.202 1.527 1.00 0.00 C ATOM 483 CE2 TYR A 31 3.513 -8.603 2.832 1.00 0.00 C ATOM 484 CZ TYR A 31 2.835 -9.800 2.734 1.00 0.00 C ATOM 485 OH TYR A 31 2.687 -10.596 3.846 1.00 0.00 O ATOM 0 H TYR A 31 4.350 -5.880 -2.475 1.00 0.00 H new ATOM 0 HA TYR A 31 5.138 -8.325 -1.195 1.00 0.00 H new ATOM 0 HB2 TYR A 31 3.590 -6.315 -0.421 1.00 0.00 H new ATOM 0 HB3 TYR A 31 2.332 -7.222 -1.236 1.00 0.00 H new ATOM 0 HD1 TYR A 31 2.040 -9.719 -0.533 1.00 0.00 H new ATOM 0 HD2 TYR A 31 4.190 -6.869 1.794 1.00 0.00 H new ATOM 0 HE1 TYR A 31 1.774 -11.140 1.453 1.00 0.00 H new ATOM 0 HE2 TYR A 31 3.928 -8.290 3.779 1.00 0.00 H new ATOM 0 HH TYR A 31 3.119 -10.168 4.614 1.00 0.00 H new ATOM 495 N HIS A 32 2.860 -8.409 -3.586 1.00 0.00 N ATOM 496 CA HIS A 32 2.178 -9.296 -4.522 1.00 0.00 C ATOM 497 C HIS A 32 2.953 -9.403 -5.832 1.00 0.00 C ATOM 498 O HIS A 32 2.370 -9.376 -6.916 1.00 0.00 O ATOM 499 CB HIS A 32 0.759 -8.793 -4.792 1.00 0.00 C ATOM 500 CG HIS A 32 -0.112 -8.776 -3.574 1.00 0.00 C ATOM 501 ND1 HIS A 32 -1.041 -9.748 -3.279 1.00 0.00 N ATOM 502 CD2 HIS A 32 -0.186 -7.869 -2.567 1.00 0.00 C ATOM 503 CE1 HIS A 32 -1.639 -9.409 -2.127 1.00 0.00 C ATOM 504 NE2 HIS A 32 -1.155 -8.276 -1.657 1.00 0.00 N ATOM 0 H HIS A 32 2.654 -7.419 -3.716 1.00 0.00 H new ATOM 0 HA HIS A 32 2.123 -10.287 -4.072 1.00 0.00 H new ATOM 0 HB2 HIS A 32 0.812 -7.786 -5.205 1.00 0.00 H new ATOM 0 HB3 HIS A 32 0.297 -9.425 -5.551 1.00 0.00 H new ATOM 0 HD2 HIS A 32 0.413 -6.974 -2.486 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -2.415 -9.988 -1.648 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -1.434 -7.796 -0.801 1.00 0.00 H new