USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 207 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 15 CYS SG : rot 40:sc= 0.158 USER MOD Set 1.2: A 18 CYS SG : rot -33:sc= -0.0671 USER MOD Set 1.3: A 31 HIS : no HD1:sc= 0.16 K(o=-0.49,f=-3.8) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -0.743 K(o=-0.49,f=-3.3) USER MOD Single : A 11 ASN : amide:sc= -0.806 K(o=-0.81,f=-4.5!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot -48:sc= 1.13 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 ASN : amide:sc= -0.0769 X(o=-0.077,f=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -0.153 K(o=-0.15,f=-2!) USER MOD Single : A 34 THR OG1 : rot -33:sc= 0.879 USER MOD ----------------------------------------------------------------- ATOM 98 N ASN A 11 11.494 10.033 -3.947 1.00 0.00 N ATOM 99 CA ASN A 11 11.817 9.245 -5.131 1.00 0.00 C ATOM 100 C ASN A 11 10.644 9.225 -6.108 1.00 0.00 C ATOM 101 O ASN A 11 9.499 9.496 -5.746 1.00 0.00 O ATOM 102 CB ASN A 11 12.188 7.816 -4.733 1.00 0.00 C ATOM 103 CG ASN A 11 13.688 7.610 -4.652 1.00 0.00 C ATOM 104 OD1 ASN A 11 14.394 7.704 -5.657 1.00 0.00 O ATOM 105 ND2 ASN A 11 14.183 7.325 -3.453 1.00 0.00 N ATOM 0 HA ASN A 11 12.670 9.710 -5.625 1.00 0.00 H new ATOM 0 HB2 ASN A 11 11.739 7.582 -3.768 1.00 0.00 H new ATOM 0 HB3 ASN A 11 11.767 7.119 -5.457 1.00 0.00 H new ATOM 0 HD21 ASN A 11 15.185 7.174 -3.338 1.00 0.00 H new ATOM 0 HD22 ASN A 11 13.561 7.257 -2.647 1.00 0.00 H new ATOM 112 N PRO A 12 10.935 8.895 -7.375 1.00 0.00 N ATOM 113 CA PRO A 12 9.918 8.829 -8.429 1.00 0.00 C ATOM 114 C PRO A 12 8.962 7.657 -8.240 1.00 0.00 C ATOM 115 O PRO A 12 7.775 7.754 -8.551 1.00 0.00 O ATOM 116 CB PRO A 12 10.743 8.646 -9.706 1.00 0.00 C ATOM 117 CG PRO A 12 12.011 8.011 -9.250 1.00 0.00 C ATOM 118 CD PRO A 12 12.278 8.560 -7.876 1.00 0.00 C ATOM 0 HA PRO A 12 9.283 9.715 -8.438 1.00 0.00 H new ATOM 0 HB2 PRO A 12 10.222 8.016 -10.427 1.00 0.00 H new ATOM 0 HB3 PRO A 12 10.932 9.601 -10.195 1.00 0.00 H new ATOM 0 HG2 PRO A 12 11.917 6.925 -9.225 1.00 0.00 H new ATOM 0 HG3 PRO A 12 12.831 8.244 -9.930 1.00 0.00 H new ATOM 0 HD2 PRO A 12 12.773 7.826 -7.239 1.00 0.00 H new ATOM 0 HD3 PRO A 12 12.924 9.437 -7.912 1.00 0.00 H new ATOM 126 N PHE A 13 9.486 6.548 -7.727 1.00 0.00 N ATOM 127 CA PHE A 13 8.678 5.356 -7.497 1.00 0.00 C ATOM 128 C PHE A 13 7.681 5.585 -6.365 1.00 0.00 C ATOM 129 O PHE A 13 7.965 5.294 -5.203 1.00 0.00 O ATOM 130 CB PHE A 13 9.576 4.162 -7.167 1.00 0.00 C ATOM 131 CG PHE A 13 10.571 3.844 -8.247 1.00 0.00 C ATOM 132 CD1 PHE A 13 10.227 3.012 -9.300 1.00 0.00 C ATOM 133 CD2 PHE A 13 11.849 4.376 -8.208 1.00 0.00 C ATOM 134 CE1 PHE A 13 11.140 2.717 -10.295 1.00 0.00 C ATOM 135 CE2 PHE A 13 12.766 4.085 -9.200 1.00 0.00 C ATOM 136 CZ PHE A 13 12.412 3.254 -10.244 1.00 0.00 C ATOM 0 H PHE A 13 10.466 6.450 -7.463 1.00 0.00 H new ATOM 0 HA PHE A 13 8.122 5.143 -8.410 1.00 0.00 H new ATOM 0 HB2 PHE A 13 10.111 4.365 -6.239 1.00 0.00 H new ATOM 0 HB3 PHE A 13 8.952 3.286 -6.990 1.00 0.00 H new ATOM 0 HD1 PHE A 13 9.234 2.589 -9.344 1.00 0.00 H new ATOM 0 HD2 PHE A 13 12.132 5.026 -7.393 1.00 0.00 H new ATOM 0 HE1 PHE A 13 10.859 2.068 -11.111 1.00 0.00 H new ATOM 0 HE2 PHE A 13 13.759 4.507 -9.159 1.00 0.00 H new ATOM 0 HZ PHE A 13 13.128 3.024 -11.019 1.00 0.00 H new ATOM 146 N LYS A 14 6.511 6.110 -6.712 1.00 0.00 N ATOM 147 CA LYS A 14 5.470 6.379 -5.727 1.00 0.00 C ATOM 148 C LYS A 14 4.316 5.392 -5.872 1.00 0.00 C ATOM 149 O LYS A 14 4.023 4.921 -6.972 1.00 0.00 O ATOM 150 CB LYS A 14 4.952 7.811 -5.880 1.00 0.00 C ATOM 151 CG LYS A 14 4.706 8.513 -4.556 1.00 0.00 C ATOM 152 CD LYS A 14 3.222 8.711 -4.297 1.00 0.00 C ATOM 153 CE LYS A 14 2.820 10.170 -4.445 1.00 0.00 C ATOM 154 NZ LYS A 14 2.822 10.604 -5.870 1.00 0.00 N ATOM 0 H LYS A 14 6.260 6.358 -7.669 1.00 0.00 H new ATOM 0 HA LYS A 14 5.904 6.260 -4.734 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.672 8.389 -6.460 1.00 0.00 H new ATOM 0 HB3 LYS A 14 4.023 7.794 -6.451 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.143 7.928 -3.746 1.00 0.00 H new ATOM 0 HG3 LYS A 14 5.208 9.480 -4.557 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.646 8.101 -4.993 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.978 8.365 -3.293 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.826 10.318 -4.022 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.506 10.796 -3.874 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.543 11.604 -5.929 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.776 10.487 -6.267 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.149 10.024 -6.410 1.00 0.00 H new ATOM 168 N CYS A 15 3.663 5.084 -4.757 1.00 0.00 N ATOM 169 CA CYS A 15 2.540 4.154 -4.759 1.00 0.00 C ATOM 170 C CYS A 15 1.256 4.853 -5.195 1.00 0.00 C ATOM 171 O CYS A 15 1.040 6.025 -4.887 1.00 0.00 O ATOM 172 CB CYS A 15 2.355 3.542 -3.369 1.00 0.00 C ATOM 173 SG CYS A 15 0.993 2.336 -3.263 1.00 0.00 S ATOM 0 H CYS A 15 3.892 5.465 -3.839 1.00 0.00 H new ATOM 0 HA CYS A 15 2.760 3.359 -5.472 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.283 3.053 -3.073 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.174 4.343 -2.652 1.00 0.00 H new ATOM 0 HG CYS A 15 0.977 1.604 -4.337 1.00 0.00 H new ATOM 178 N SER A 16 0.406 4.125 -5.912 1.00 0.00 N ATOM 179 CA SER A 16 -0.855 4.676 -6.393 1.00 0.00 C ATOM 180 C SER A 16 -1.905 4.677 -5.286 1.00 0.00 C ATOM 181 O SER A 16 -2.555 5.691 -5.031 1.00 0.00 O ATOM 182 CB SER A 16 -1.363 3.872 -7.592 1.00 0.00 C ATOM 183 OG SER A 16 -2.054 4.703 -8.508 1.00 0.00 O ATOM 0 H SER A 16 0.568 3.152 -6.173 1.00 0.00 H new ATOM 0 HA SER A 16 -0.678 5.706 -6.703 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.523 3.392 -8.094 1.00 0.00 H new ATOM 0 HB3 SER A 16 -2.024 3.077 -7.247 1.00 0.00 H new ATOM 0 HG SER A 16 -2.367 4.166 -9.266 1.00 0.00 H new ATOM 189 N LYS A 17 -2.065 3.533 -4.630 1.00 0.00 N ATOM 190 CA LYS A 17 -3.033 3.399 -3.548 1.00 0.00 C ATOM 191 C LYS A 17 -2.798 4.456 -2.474 1.00 0.00 C ATOM 192 O LYS A 17 -3.610 5.364 -2.293 1.00 0.00 O ATOM 193 CB LYS A 17 -2.950 2.001 -2.931 1.00 0.00 C ATOM 194 CG LYS A 17 -3.234 0.882 -3.917 1.00 0.00 C ATOM 195 CD LYS A 17 -4.583 0.234 -3.651 1.00 0.00 C ATOM 196 CE LYS A 17 -4.846 -0.918 -4.609 1.00 0.00 C ATOM 197 NZ LYS A 17 -6.223 -1.463 -4.456 1.00 0.00 N ATOM 0 H LYS A 17 -1.536 2.684 -4.829 1.00 0.00 H new ATOM 0 HA LYS A 17 -4.029 3.546 -3.965 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -1.955 1.858 -2.509 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -3.659 1.935 -2.106 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -3.213 1.277 -4.933 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -2.448 0.129 -3.851 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -4.617 -0.130 -2.624 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -5.372 0.979 -3.751 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -4.702 -0.578 -5.634 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -4.120 -1.711 -4.431 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -6.363 -2.246 -5.126 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -6.353 -1.811 -3.485 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -6.917 -0.713 -4.650 1.00 0.00 H new ATOM 211 N CYS A 18 -1.682 4.333 -1.763 1.00 0.00 N ATOM 212 CA CYS A 18 -1.339 5.278 -0.707 1.00 0.00 C ATOM 213 C CYS A 18 -0.224 6.216 -1.158 1.00 0.00 C ATOM 214 O CYS A 18 0.140 6.244 -2.334 1.00 0.00 O ATOM 215 CB CYS A 18 -0.910 4.529 0.556 1.00 0.00 C ATOM 216 SG CYS A 18 0.641 3.591 0.375 1.00 0.00 S ATOM 0 H CYS A 18 -0.999 3.587 -1.899 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.224 5.874 -0.485 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.796 5.246 1.369 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.705 3.842 0.846 1.00 0.00 H new ATOM 0 HG CYS A 18 0.743 3.152 -0.844 1.00 0.00 H new ATOM 221 N ASP A 19 0.314 6.983 -0.216 1.00 0.00 N ATOM 222 CA ASP A 19 1.389 7.922 -0.515 1.00 0.00 C ATOM 223 C ASP A 19 2.735 7.374 -0.051 1.00 0.00 C ATOM 224 O ASP A 19 3.397 7.966 0.801 1.00 0.00 O ATOM 225 CB ASP A 19 1.116 9.271 0.152 1.00 0.00 C ATOM 226 CG ASP A 19 1.769 10.424 -0.586 1.00 0.00 C ATOM 227 OD1 ASP A 19 1.313 10.747 -1.703 1.00 0.00 O ATOM 228 OD2 ASP A 19 2.735 11.002 -0.047 1.00 0.00 O ATOM 0 H ASP A 19 0.023 6.973 0.762 1.00 0.00 H new ATOM 0 HA ASP A 19 1.427 8.060 -1.596 1.00 0.00 H new ATOM 0 HB2 ASP A 19 0.040 9.438 0.201 1.00 0.00 H new ATOM 0 HB3 ASP A 19 1.482 9.246 1.178 1.00 0.00 H new ATOM 233 N ARG A 20 3.132 6.239 -0.617 1.00 0.00 N ATOM 234 CA ARG A 20 4.398 5.609 -0.259 1.00 0.00 C ATOM 235 C ARG A 20 5.412 5.748 -1.391 1.00 0.00 C ATOM 236 O ARG A 20 5.045 5.957 -2.547 1.00 0.00 O ATOM 237 CB ARG A 20 4.182 4.131 0.068 1.00 0.00 C ATOM 238 CG ARG A 20 3.987 3.858 1.551 1.00 0.00 C ATOM 239 CD ARG A 20 5.171 3.105 2.139 1.00 0.00 C ATOM 240 NE ARG A 20 4.759 2.153 3.167 1.00 0.00 N ATOM 241 CZ ARG A 20 5.612 1.495 3.943 1.00 0.00 C ATOM 242 NH1 ARG A 20 6.917 1.684 3.809 1.00 0.00 N ATOM 243 NH2 ARG A 20 5.159 0.645 4.856 1.00 0.00 N ATOM 0 H ARG A 20 2.596 5.737 -1.325 1.00 0.00 H new ATOM 0 HA ARG A 20 4.791 6.115 0.623 1.00 0.00 H new ATOM 0 HB2 ARG A 20 3.310 3.771 -0.477 1.00 0.00 H new ATOM 0 HB3 ARG A 20 5.039 3.560 -0.289 1.00 0.00 H new ATOM 0 HG2 ARG A 20 3.854 4.801 2.081 1.00 0.00 H new ATOM 0 HG3 ARG A 20 3.076 3.278 1.699 1.00 0.00 H new ATOM 0 HD2 ARG A 20 5.695 2.575 1.343 1.00 0.00 H new ATOM 0 HD3 ARG A 20 5.877 3.817 2.566 1.00 0.00 H new ATOM 0 HE ARG A 20 3.761 1.984 3.296 1.00 0.00 H new ATOM 0 HH11 ARG A 20 7.269 2.336 3.108 1.00 0.00 H new ATOM 0 HH12 ARG A 20 7.570 1.177 4.407 1.00 0.00 H new ATOM 0 HH21 ARG A 20 4.155 0.497 4.962 1.00 0.00 H new ATOM 0 HH22 ARG A 20 5.815 0.140 5.452 1.00 0.00 H new ATOM 257 N VAL A 21 6.692 5.630 -1.049 1.00 0.00 N ATOM 258 CA VAL A 21 7.760 5.741 -2.035 1.00 0.00 C ATOM 259 C VAL A 21 8.833 4.683 -1.805 1.00 0.00 C ATOM 260 O VAL A 21 9.010 4.196 -0.688 1.00 0.00 O ATOM 261 CB VAL A 21 8.413 7.135 -2.000 1.00 0.00 C ATOM 262 CG1 VAL A 21 9.228 7.375 -3.262 1.00 0.00 C ATOM 263 CG2 VAL A 21 7.355 8.215 -1.825 1.00 0.00 C ATOM 0 H VAL A 21 7.014 5.458 -0.097 1.00 0.00 H new ATOM 0 HA VAL A 21 7.305 5.586 -3.013 1.00 0.00 H new ATOM 0 HB VAL A 21 9.089 7.179 -1.146 1.00 0.00 H new ATOM 0 HG11 VAL A 21 9.682 8.365 -3.219 1.00 0.00 H new ATOM 0 HG12 VAL A 21 10.011 6.620 -3.339 1.00 0.00 H new ATOM 0 HG13 VAL A 21 8.576 7.312 -4.133 1.00 0.00 H new ATOM 0 HG21 VAL A 21 7.834 9.194 -1.802 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.652 8.174 -2.657 1.00 0.00 H new ATOM 0 HG23 VAL A 21 6.820 8.052 -0.890 1.00 0.00 H new ATOM 273 N PHE A 22 9.548 4.331 -2.869 1.00 0.00 N ATOM 274 CA PHE A 22 10.604 3.330 -2.783 1.00 0.00 C ATOM 275 C PHE A 22 11.785 3.708 -3.673 1.00 0.00 C ATOM 276 O PHE A 22 11.663 4.552 -4.561 1.00 0.00 O ATOM 277 CB PHE A 22 10.067 1.955 -3.186 1.00 0.00 C ATOM 278 CG PHE A 22 8.900 1.501 -2.356 1.00 0.00 C ATOM 279 CD1 PHE A 22 7.612 1.901 -2.671 1.00 0.00 C ATOM 280 CD2 PHE A 22 9.092 0.673 -1.261 1.00 0.00 C ATOM 281 CE1 PHE A 22 6.537 1.485 -1.908 1.00 0.00 C ATOM 282 CE2 PHE A 22 8.021 0.254 -0.495 1.00 0.00 C ATOM 283 CZ PHE A 22 6.741 0.659 -0.820 1.00 0.00 C ATOM 0 H PHE A 22 9.415 4.725 -3.801 1.00 0.00 H new ATOM 0 HA PHE A 22 10.948 3.289 -1.750 1.00 0.00 H new ATOM 0 HB2 PHE A 22 9.768 1.983 -4.234 1.00 0.00 H new ATOM 0 HB3 PHE A 22 10.869 1.222 -3.103 1.00 0.00 H new ATOM 0 HD1 PHE A 22 7.446 2.545 -3.522 1.00 0.00 H new ATOM 0 HD2 PHE A 22 10.090 0.352 -1.004 1.00 0.00 H new ATOM 0 HE1 PHE A 22 5.538 1.806 -2.163 1.00 0.00 H new ATOM 0 HE2 PHE A 22 8.185 -0.389 0.357 1.00 0.00 H new ATOM 0 HZ PHE A 22 5.902 0.331 -0.225 1.00 0.00 H new ATOM 293 N THR A 23 12.929 3.077 -3.427 1.00 0.00 N ATOM 294 CA THR A 23 14.133 3.347 -4.203 1.00 0.00 C ATOM 295 C THR A 23 14.279 2.356 -5.353 1.00 0.00 C ATOM 296 O THR A 23 15.377 2.149 -5.868 1.00 0.00 O ATOM 297 CB THR A 23 15.395 3.284 -3.322 1.00 0.00 C ATOM 298 OG1 THR A 23 16.547 3.651 -4.090 1.00 0.00 O ATOM 299 CG2 THR A 23 15.586 1.887 -2.749 1.00 0.00 C ATOM 0 H THR A 23 13.047 2.375 -2.696 1.00 0.00 H new ATOM 0 HA THR A 23 14.031 4.355 -4.606 1.00 0.00 H new ATOM 0 HB THR A 23 15.270 3.985 -2.496 1.00 0.00 H new ATOM 0 HG1 THR A 23 16.548 3.156 -4.936 1.00 0.00 H new ATOM 0 HG21 THR A 23 16.483 1.867 -2.130 1.00 0.00 H new ATOM 0 HG22 THR A 23 14.721 1.621 -2.142 1.00 0.00 H new ATOM 0 HG23 THR A 23 15.691 1.171 -3.564 1.00 0.00 H new ATOM 307 N GLN A 24 13.166 1.749 -5.750 1.00 0.00 N ATOM 308 CA GLN A 24 13.172 0.780 -6.839 1.00 0.00 C ATOM 309 C GLN A 24 11.749 0.418 -7.253 1.00 0.00 C ATOM 310 O GLN A 24 10.790 0.721 -6.544 1.00 0.00 O ATOM 311 CB GLN A 24 13.931 -0.481 -6.425 1.00 0.00 C ATOM 312 CG GLN A 24 15.355 -0.536 -6.955 1.00 0.00 C ATOM 313 CD GLN A 24 15.671 -1.848 -7.646 1.00 0.00 C ATOM 314 OE1 GLN A 24 15.774 -2.892 -7.003 1.00 0.00 O ATOM 315 NE2 GLN A 24 15.825 -1.800 -8.964 1.00 0.00 N ATOM 0 H GLN A 24 12.249 1.911 -5.334 1.00 0.00 H new ATOM 0 HA GLN A 24 13.676 1.234 -7.692 1.00 0.00 H new ATOM 0 HB2 GLN A 24 13.955 -0.540 -5.337 1.00 0.00 H new ATOM 0 HB3 GLN A 24 13.386 -1.356 -6.780 1.00 0.00 H new ATOM 0 HG2 GLN A 24 15.510 0.285 -7.655 1.00 0.00 H new ATOM 0 HG3 GLN A 24 16.052 -0.387 -6.130 1.00 0.00 H new ATOM 0 HE21 GLN A 24 15.731 -0.912 -9.456 1.00 0.00 H new ATOM 0 HE22 GLN A 24 16.038 -2.651 -9.484 1.00 0.00 H new ATOM 324 N ARG A 25 11.621 -0.232 -8.406 1.00 0.00 N ATOM 325 CA ARG A 25 10.315 -0.634 -8.915 1.00 0.00 C ATOM 326 C ARG A 25 9.885 -1.968 -8.314 1.00 0.00 C ATOM 327 O ARG A 25 8.694 -2.233 -8.154 1.00 0.00 O ATOM 328 CB ARG A 25 10.349 -0.737 -10.441 1.00 0.00 C ATOM 329 CG ARG A 25 8.972 -0.702 -11.084 1.00 0.00 C ATOM 330 CD ARG A 25 8.312 0.657 -10.915 1.00 0.00 C ATOM 331 NE ARG A 25 7.042 0.742 -11.630 1.00 0.00 N ATOM 332 CZ ARG A 25 6.946 0.988 -12.932 1.00 0.00 C ATOM 333 NH1 ARG A 25 8.040 1.173 -13.657 1.00 0.00 N ATOM 334 NH2 ARG A 25 5.754 1.050 -13.511 1.00 0.00 N ATOM 0 H ARG A 25 12.405 -0.491 -9.005 1.00 0.00 H new ATOM 0 HA ARG A 25 9.590 0.126 -8.625 1.00 0.00 H new ATOM 0 HB2 ARG A 25 10.948 0.082 -10.839 1.00 0.00 H new ATOM 0 HB3 ARG A 25 10.849 -1.663 -10.723 1.00 0.00 H new ATOM 0 HG2 ARG A 25 9.059 -0.936 -12.145 1.00 0.00 H new ATOM 0 HG3 ARG A 25 8.342 -1.472 -10.638 1.00 0.00 H new ATOM 0 HD2 ARG A 25 8.145 0.849 -9.855 1.00 0.00 H new ATOM 0 HD3 ARG A 25 8.985 1.434 -11.278 1.00 0.00 H new ATOM 0 HE ARG A 25 6.181 0.605 -11.101 1.00 0.00 H new ATOM 0 HH11 ARG A 25 8.958 1.127 -13.215 1.00 0.00 H new ATOM 0 HH12 ARG A 25 7.964 1.362 -14.656 1.00 0.00 H new ATOM 0 HH21 ARG A 25 4.910 0.909 -12.956 1.00 0.00 H new ATOM 0 HH22 ARG A 25 5.682 1.239 -14.511 1.00 0.00 H new ATOM 348 N ASN A 26 10.862 -2.805 -7.982 1.00 0.00 N ATOM 349 CA ASN A 26 10.584 -4.113 -7.400 1.00 0.00 C ATOM 350 C ASN A 26 9.955 -3.970 -6.017 1.00 0.00 C ATOM 351 O ASN A 26 8.965 -4.631 -5.703 1.00 0.00 O ATOM 352 CB ASN A 26 11.871 -4.936 -7.304 1.00 0.00 C ATOM 353 CG ASN A 26 12.264 -5.551 -8.633 1.00 0.00 C ATOM 354 OD1 ASN A 26 13.334 -5.264 -9.170 1.00 0.00 O ATOM 355 ND2 ASN A 26 11.397 -6.401 -9.171 1.00 0.00 N ATOM 0 H ASN A 26 11.854 -2.601 -8.106 1.00 0.00 H new ATOM 0 HA ASN A 26 9.878 -4.630 -8.050 1.00 0.00 H new ATOM 0 HB2 ASN A 26 12.681 -4.299 -6.948 1.00 0.00 H new ATOM 0 HB3 ASN A 26 11.739 -5.727 -6.566 1.00 0.00 H new ATOM 0 HD21 ASN A 26 11.606 -6.845 -10.065 1.00 0.00 H new ATOM 0 HD22 ASN A 26 10.522 -6.609 -8.690 1.00 0.00 H new ATOM 362 N TYR A 27 10.537 -3.103 -5.195 1.00 0.00 N ATOM 363 CA TYR A 27 10.035 -2.875 -3.846 1.00 0.00 C ATOM 364 C TYR A 27 8.655 -2.223 -3.881 1.00 0.00 C ATOM 365 O TYR A 27 7.862 -2.370 -2.950 1.00 0.00 O ATOM 366 CB TYR A 27 11.007 -1.994 -3.060 1.00 0.00 C ATOM 367 CG TYR A 27 12.364 -2.628 -2.849 1.00 0.00 C ATOM 368 CD1 TYR A 27 12.477 -3.943 -2.416 1.00 0.00 C ATOM 369 CD2 TYR A 27 13.531 -1.912 -3.083 1.00 0.00 C ATOM 370 CE1 TYR A 27 13.715 -4.527 -2.222 1.00 0.00 C ATOM 371 CE2 TYR A 27 14.772 -2.487 -2.892 1.00 0.00 C ATOM 372 CZ TYR A 27 14.859 -3.795 -2.462 1.00 0.00 C ATOM 373 OH TYR A 27 16.093 -4.371 -2.270 1.00 0.00 O ATOM 0 H TYR A 27 11.356 -2.547 -5.440 1.00 0.00 H new ATOM 0 HA TYR A 27 9.948 -3.842 -3.350 1.00 0.00 H new ATOM 0 HB2 TYR A 27 11.135 -1.049 -3.587 1.00 0.00 H new ATOM 0 HB3 TYR A 27 10.569 -1.761 -2.089 1.00 0.00 H new ATOM 0 HD1 TYR A 27 11.583 -4.519 -2.228 1.00 0.00 H new ATOM 0 HD2 TYR A 27 13.467 -0.888 -3.420 1.00 0.00 H new ATOM 0 HE1 TYR A 27 13.786 -5.550 -1.884 1.00 0.00 H new ATOM 0 HE2 TYR A 27 15.670 -1.916 -3.078 1.00 0.00 H new ATOM 0 HH TYR A 27 16.794 -3.721 -2.485 1.00 0.00 H new ATOM 383 N LEU A 28 8.376 -1.503 -4.962 1.00 0.00 N ATOM 384 CA LEU A 28 7.092 -0.828 -5.121 1.00 0.00 C ATOM 385 C LEU A 28 6.004 -1.817 -5.525 1.00 0.00 C ATOM 386 O LEU A 28 4.915 -1.827 -4.950 1.00 0.00 O ATOM 387 CB LEU A 28 7.203 0.282 -6.168 1.00 0.00 C ATOM 388 CG LEU A 28 5.886 0.915 -6.617 1.00 0.00 C ATOM 389 CD1 LEU A 28 5.073 1.365 -5.414 1.00 0.00 C ATOM 390 CD2 LEU A 28 6.149 2.085 -7.554 1.00 0.00 C ATOM 0 H LEU A 28 9.021 -1.371 -5.741 1.00 0.00 H new ATOM 0 HA LEU A 28 6.819 -0.388 -4.162 1.00 0.00 H new ATOM 0 HB2 LEU A 28 7.843 1.068 -5.768 1.00 0.00 H new ATOM 0 HB3 LEU A 28 7.706 -0.123 -7.046 1.00 0.00 H new ATOM 0 HG LEU A 28 5.310 0.165 -7.158 1.00 0.00 H new ATOM 0 HD11 LEU A 28 4.139 1.813 -5.753 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.854 0.505 -4.781 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.642 2.100 -4.844 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.200 2.524 -7.864 1.00 0.00 H new ATOM 0 HD22 LEU A 28 6.745 2.837 -7.038 1.00 0.00 H new ATOM 0 HD23 LEU A 28 6.690 1.733 -8.432 1.00 0.00 H new ATOM 402 N VAL A 29 6.306 -2.650 -6.516 1.00 0.00 N ATOM 403 CA VAL A 29 5.355 -3.645 -6.995 1.00 0.00 C ATOM 404 C VAL A 29 4.863 -4.529 -5.854 1.00 0.00 C ATOM 405 O VAL A 29 3.660 -4.650 -5.625 1.00 0.00 O ATOM 406 CB VAL A 29 5.976 -4.535 -8.088 1.00 0.00 C ATOM 407 CG1 VAL A 29 4.982 -5.591 -8.546 1.00 0.00 C ATOM 408 CG2 VAL A 29 6.445 -3.688 -9.261 1.00 0.00 C ATOM 0 H VAL A 29 7.202 -2.655 -7.003 1.00 0.00 H new ATOM 0 HA VAL A 29 4.512 -3.099 -7.418 1.00 0.00 H new ATOM 0 HB VAL A 29 6.843 -5.045 -7.668 1.00 0.00 H new ATOM 0 HG11 VAL A 29 5.439 -6.210 -9.318 1.00 0.00 H new ATOM 0 HG12 VAL A 29 4.700 -6.217 -7.699 1.00 0.00 H new ATOM 0 HG13 VAL A 29 4.094 -5.104 -8.949 1.00 0.00 H new ATOM 0 HG21 VAL A 29 6.881 -4.333 -10.024 1.00 0.00 H new ATOM 0 HG22 VAL A 29 5.597 -3.149 -9.683 1.00 0.00 H new ATOM 0 HG23 VAL A 29 7.194 -2.974 -8.918 1.00 0.00 H new ATOM 418 N GLN A 30 5.802 -5.144 -5.142 1.00 0.00 N ATOM 419 CA GLN A 30 5.463 -6.017 -4.025 1.00 0.00 C ATOM 420 C GLN A 30 4.546 -5.305 -3.036 1.00 0.00 C ATOM 421 O GLN A 30 3.739 -5.938 -2.354 1.00 0.00 O ATOM 422 CB GLN A 30 6.733 -6.486 -3.314 1.00 0.00 C ATOM 423 CG GLN A 30 7.548 -7.486 -4.119 1.00 0.00 C ATOM 424 CD GLN A 30 7.287 -8.920 -3.704 1.00 0.00 C ATOM 425 OE1 GLN A 30 6.402 -9.193 -2.893 1.00 0.00 O ATOM 426 NE2 GLN A 30 8.058 -9.847 -4.261 1.00 0.00 N ATOM 0 H GLN A 30 6.802 -5.054 -5.319 1.00 0.00 H new ATOM 0 HA GLN A 30 4.935 -6.884 -4.422 1.00 0.00 H new ATOM 0 HB2 GLN A 30 7.355 -5.619 -3.090 1.00 0.00 H new ATOM 0 HB3 GLN A 30 6.460 -6.937 -2.360 1.00 0.00 H new ATOM 0 HG2 GLN A 30 7.315 -7.370 -5.178 1.00 0.00 H new ATOM 0 HG3 GLN A 30 8.609 -7.265 -4.000 1.00 0.00 H new ATOM 0 HE21 GLN A 30 8.780 -9.576 -4.929 1.00 0.00 H new ATOM 0 HE22 GLN A 30 7.928 -10.830 -4.021 1.00 0.00 H new ATOM 435 N HIS A 31 4.676 -3.984 -2.962 1.00 0.00 N ATOM 436 CA HIS A 31 3.858 -3.185 -2.055 1.00 0.00 C ATOM 437 C HIS A 31 2.512 -2.850 -2.691 1.00 0.00 C ATOM 438 O HIS A 31 1.511 -2.688 -1.994 1.00 0.00 O ATOM 439 CB HIS A 31 4.591 -1.898 -1.675 1.00 0.00 C ATOM 440 CG HIS A 31 3.739 -0.926 -0.918 1.00 0.00 C ATOM 441 ND1 HIS A 31 3.657 -0.909 0.458 1.00 0.00 N ATOM 442 CD2 HIS A 31 2.930 0.069 -1.354 1.00 0.00 C ATOM 443 CE1 HIS A 31 2.834 0.052 0.837 1.00 0.00 C ATOM 444 NE2 HIS A 31 2.379 0.661 -0.244 1.00 0.00 N ATOM 0 H HIS A 31 5.339 -3.444 -3.518 1.00 0.00 H new ATOM 0 HA HIS A 31 3.678 -3.771 -1.154 1.00 0.00 H new ATOM 0 HB2 HIS A 31 5.463 -2.151 -1.072 1.00 0.00 H new ATOM 0 HB3 HIS A 31 4.959 -1.417 -2.582 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.752 0.345 -2.383 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.577 0.298 1.857 1.00 0.00 H new ATOM 0 HE2 HIS A 31 1.725 1.444 -0.253 1.00 0.00 H new ATOM 452 N GLU A 32 2.498 -2.747 -4.016 1.00 0.00 N ATOM 453 CA GLU A 32 1.275 -2.430 -4.743 1.00 0.00 C ATOM 454 C GLU A 32 0.340 -3.635 -4.789 1.00 0.00 C ATOM 455 O GLU A 32 -0.881 -3.486 -4.837 1.00 0.00 O ATOM 456 CB GLU A 32 1.605 -1.972 -6.166 1.00 0.00 C ATOM 457 CG GLU A 32 2.276 -0.611 -6.227 1.00 0.00 C ATOM 458 CD GLU A 32 1.871 0.185 -7.452 1.00 0.00 C ATOM 459 OE1 GLU A 32 1.510 -0.439 -8.472 1.00 0.00 O ATOM 460 OE2 GLU A 32 1.915 1.432 -7.392 1.00 0.00 O ATOM 0 H GLU A 32 3.319 -2.878 -4.607 1.00 0.00 H new ATOM 0 HA GLU A 32 0.770 -1.621 -4.216 1.00 0.00 H new ATOM 0 HB2 GLU A 32 2.256 -2.710 -6.634 1.00 0.00 H new ATOM 0 HB3 GLU A 32 0.686 -1.941 -6.751 1.00 0.00 H new ATOM 0 HG2 GLU A 32 2.023 -0.045 -5.331 1.00 0.00 H new ATOM 0 HG3 GLU A 32 3.358 -0.743 -6.226 1.00 0.00 H new ATOM 467 N ARG A 33 0.923 -4.829 -4.774 1.00 0.00 N ATOM 468 CA ARG A 33 0.144 -6.061 -4.816 1.00 0.00 C ATOM 469 C ARG A 33 -0.491 -6.348 -3.458 1.00 0.00 C ATOM 470 O ARG A 33 -1.620 -6.834 -3.379 1.00 0.00 O ATOM 471 CB ARG A 33 1.029 -7.235 -5.236 1.00 0.00 C ATOM 472 CG ARG A 33 2.250 -7.426 -4.350 1.00 0.00 C ATOM 473 CD ARG A 33 3.062 -8.639 -4.775 1.00 0.00 C ATOM 474 NE ARG A 33 3.580 -8.503 -6.133 1.00 0.00 N ATOM 475 CZ ARG A 33 4.010 -9.528 -6.862 1.00 0.00 C ATOM 476 NH1 ARG A 33 3.984 -10.756 -6.364 1.00 0.00 N ATOM 477 NH2 ARG A 33 4.467 -9.324 -8.091 1.00 0.00 N ATOM 0 H ARG A 33 1.932 -4.970 -4.733 1.00 0.00 H new ATOM 0 HA ARG A 33 -0.651 -5.934 -5.551 1.00 0.00 H new ATOM 0 HB2 ARG A 33 0.435 -8.149 -5.224 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.357 -7.082 -6.264 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.876 -6.534 -4.394 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.934 -7.543 -3.313 1.00 0.00 H new ATOM 0 HD2 ARG A 33 3.892 -8.780 -4.083 1.00 0.00 H new ATOM 0 HD3 ARG A 33 2.440 -9.532 -4.712 1.00 0.00 H new ATOM 0 HE ARG A 33 3.614 -7.571 -6.545 1.00 0.00 H new ATOM 0 HH11 ARG A 33 3.634 -10.916 -5.420 1.00 0.00 H new ATOM 0 HH12 ARG A 33 4.314 -11.541 -6.925 1.00 0.00 H new ATOM 0 HH21 ARG A 33 4.489 -8.380 -8.477 1.00 0.00 H new ATOM 0 HH22 ARG A 33 4.797 -10.111 -8.650 1.00 0.00 H new ATOM 491 N THR A 34 0.242 -6.046 -2.391 1.00 0.00 N ATOM 492 CA THR A 34 -0.248 -6.273 -1.038 1.00 0.00 C ATOM 493 C THR A 34 -1.542 -5.508 -0.786 1.00 0.00 C ATOM 494 O THR A 34 -2.368 -5.917 0.031 1.00 0.00 O ATOM 495 CB THR A 34 0.796 -5.855 0.015 1.00 0.00 C ATOM 496 OG1 THR A 34 1.119 -4.468 -0.140 1.00 0.00 O ATOM 497 CG2 THR A 34 2.059 -6.692 -0.113 1.00 0.00 C ATOM 0 H THR A 34 1.178 -5.643 -2.438 1.00 0.00 H new ATOM 0 HA THR A 34 -0.438 -7.342 -0.946 1.00 0.00 H new ATOM 0 HB THR A 34 0.369 -6.020 1.004 1.00 0.00 H new ATOM 0 HG1 THR A 34 1.065 -4.224 -1.088 1.00 0.00 H new ATOM 0 HG21 THR A 34 2.781 -6.378 0.641 1.00 0.00 H new ATOM 0 HG22 THR A 34 1.815 -7.744 0.034 1.00 0.00 H new ATOM 0 HG23 THR A 34 2.488 -6.554 -1.106 1.00 0.00 H new ATOM 505 N HIS A 35 -1.713 -4.395 -1.492 1.00 0.00 N ATOM 506 CA HIS A 35 -2.909 -3.573 -1.346 1.00 0.00 C ATOM 507 C HIS A 35 -4.159 -4.358 -1.734 1.00 0.00 C ATOM 508 O HIS A 35 -4.496 -4.463 -2.913 1.00 0.00 O ATOM 509 CB HIS A 35 -2.796 -2.313 -2.204 1.00 0.00 C ATOM 510 CG HIS A 35 -2.070 -1.191 -1.529 1.00 0.00 C ATOM 511 ND1 HIS A 35 -2.606 -0.468 -0.485 1.00 0.00 N ATOM 512 CD2 HIS A 35 -0.841 -0.670 -1.754 1.00 0.00 C ATOM 513 CE1 HIS A 35 -1.739 0.451 -0.097 1.00 0.00 C ATOM 514 NE2 HIS A 35 -0.659 0.349 -0.851 1.00 0.00 N ATOM 0 H HIS A 35 -1.039 -4.042 -2.171 1.00 0.00 H new ATOM 0 HA HIS A 35 -2.995 -3.283 -0.299 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -2.282 -2.561 -3.133 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -3.797 -1.977 -2.474 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -3.528 -0.619 -0.076 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -0.135 -0.995 -2.504 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -1.888 1.164 0.701 1.00 0.00 H new