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= 0.452 USER MOD Set 1.2: A 14 CYS SG : rot -136:sc= 0.844 USER MOD Set 1.3: A 27 HIS : no HE2:sc= -1.86 K(o=-0.52,f=-2.5) USER MOD Set 1.4: A 32 HIS : no HD1:sc= 0.0439 K(o=-0.52,f=-3) 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 180:sc= -0.0831 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 180:sc= -0.822 USER MOD Single : A 24 TYR OH : rot 57:sc= 0.631 USER MOD Single : A 28 LYS NZ :NH3+ -163:sc= -0.297 (180deg=-0.783) USER MOD Single : A 29 GLN : amide:sc= -0.0391 K(o=-0.039,f=-1.4) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 111 N LYS A 9 -5.990 2.727 -1.296 1.00 0.00 N ATOM 112 CA LYS A 9 -4.796 2.530 -0.481 1.00 0.00 C ATOM 113 C LYS A 9 -5.054 1.502 0.618 1.00 0.00 C ATOM 114 O LYS A 9 -4.698 1.713 1.776 1.00 0.00 O ATOM 115 CB LYS A 9 -4.354 3.856 0.144 1.00 0.00 C ATOM 116 CG LYS A 9 -3.772 4.844 -0.857 1.00 0.00 C ATOM 117 CD LYS A 9 -4.647 6.084 -0.999 1.00 0.00 C ATOM 118 CE LYS A 9 -3.867 7.360 -0.711 1.00 0.00 C ATOM 119 NZ LYS A 9 -4.390 8.071 0.488 1.00 0.00 N ATOM 0 HA LYS A 9 -4.002 2.157 -1.128 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -5.209 4.316 0.639 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -3.610 3.653 0.915 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -2.772 5.139 -0.538 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -3.667 4.359 -1.828 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -5.056 6.127 -2.009 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -5.493 6.013 -0.315 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -2.816 7.116 -0.559 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -3.919 8.021 -1.576 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -3.833 8.934 0.650 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -5.386 8.326 0.333 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -4.317 7.450 1.319 1.00 0.00 H new ATOM 133 N TYR A 10 -5.677 0.390 0.246 1.00 0.00 N ATOM 134 CA TYR A 10 -5.983 -0.671 1.198 1.00 0.00 C ATOM 135 C TYR A 10 -6.075 -2.016 0.487 1.00 0.00 C ATOM 136 O TYR A 10 -6.692 -2.126 -0.573 1.00 0.00 O ATOM 137 CB TYR A 10 -7.296 -0.373 1.924 1.00 0.00 C ATOM 138 CG TYR A 10 -7.507 -1.213 3.163 1.00 0.00 C ATOM 139 CD1 TYR A 10 -7.748 -2.577 3.068 1.00 0.00 C ATOM 140 CD2 TYR A 10 -7.466 -0.639 4.428 1.00 0.00 C ATOM 141 CE1 TYR A 10 -7.941 -3.348 4.199 1.00 0.00 C ATOM 142 CE2 TYR A 10 -7.658 -1.403 5.563 1.00 0.00 C ATOM 143 CZ TYR A 10 -7.896 -2.756 5.444 1.00 0.00 C ATOM 144 OH TYR A 10 -8.087 -3.520 6.572 1.00 0.00 O ATOM 0 H TYR A 10 -5.980 0.200 -0.709 1.00 0.00 H new ATOM 0 HA TYR A 10 -5.177 -0.717 1.931 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -7.317 0.681 2.202 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -8.127 -0.538 1.238 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -7.785 -3.043 2.095 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -7.281 0.421 4.525 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -8.126 -4.408 4.108 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -7.622 -0.943 6.539 1.00 0.00 H new ATOM 0 HH TYR A 10 -8.023 -2.951 7.367 1.00 0.00 H new ATOM 154 N CYS A 11 -5.454 -3.036 1.069 1.00 0.00 N ATOM 155 CA CYS A 11 -5.470 -4.368 0.474 1.00 0.00 C ATOM 156 C CYS A 11 -6.655 -5.187 0.974 1.00 0.00 C ATOM 157 O CYS A 11 -6.848 -5.356 2.177 1.00 0.00 O ATOM 158 CB CYS A 11 -4.165 -5.109 0.765 1.00 0.00 C ATOM 159 SG CYS A 11 -3.915 -6.578 -0.282 1.00 0.00 S ATOM 0 H CYS A 11 -4.937 -2.968 1.946 1.00 0.00 H new ATOM 0 HA CYS A 11 -5.572 -4.241 -0.604 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.328 -4.425 0.623 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -4.154 -5.413 1.812 1.00 0.00 H new ATOM 0 HG CYS A 11 -3.176 -7.441 0.350 1.00 0.00 H new ATOM 164 N SER A 12 -7.440 -5.700 0.030 1.00 0.00 N ATOM 165 CA SER A 12 -8.609 -6.516 0.349 1.00 0.00 C ATOM 166 C SER A 12 -8.230 -7.986 0.518 1.00 0.00 C ATOM 167 O SER A 12 -9.081 -8.868 0.409 1.00 0.00 O ATOM 168 CB SER A 12 -9.667 -6.373 -0.746 1.00 0.00 C ATOM 169 OG SER A 12 -10.972 -6.357 -0.196 1.00 0.00 O ATOM 0 H SER A 12 -7.286 -5.564 -0.969 1.00 0.00 H new ATOM 0 HA SER A 12 -9.018 -6.160 1.294 1.00 0.00 H new ATOM 0 HB2 SER A 12 -9.494 -5.454 -1.305 1.00 0.00 H new ATOM 0 HB3 SER A 12 -9.577 -7.198 -1.453 1.00 0.00 H new ATOM 0 HG SER A 12 -11.630 -6.263 -0.917 1.00 0.00 H new ATOM 175 N THR A 13 -6.953 -8.247 0.775 1.00 0.00 N ATOM 176 CA THR A 13 -6.472 -9.609 0.947 1.00 0.00 C ATOM 177 C THR A 13 -5.559 -9.716 2.163 1.00 0.00 C ATOM 178 O THR A 13 -5.556 -10.731 2.860 1.00 0.00 O ATOM 179 CB THR A 13 -5.722 -10.067 -0.304 1.00 0.00 C ATOM 180 OG1 THR A 13 -6.540 -9.942 -1.454 1.00 0.00 O ATOM 181 CG2 THR A 13 -5.252 -11.503 -0.230 1.00 0.00 C ATOM 0 H THR A 13 -6.233 -7.531 0.869 1.00 0.00 H new ATOM 0 HA THR A 13 -7.336 -10.254 1.105 1.00 0.00 H new ATOM 0 HB THR A 13 -4.848 -9.419 -0.368 1.00 0.00 H new ATOM 0 HG1 THR A 13 -6.041 -10.239 -2.244 1.00 0.00 H new ATOM 0 HG21 THR A 13 -4.728 -11.762 -1.150 1.00 0.00 H new ATOM 0 HG22 THR A 13 -4.577 -11.622 0.618 1.00 0.00 H new ATOM 0 HG23 THR A 13 -6.112 -12.161 -0.105 1.00 0.00 H new ATOM 189 N CYS A 14 -4.788 -8.664 2.418 1.00 0.00 N ATOM 190 CA CYS A 14 -3.877 -8.650 3.557 1.00 0.00 C ATOM 191 C CYS A 14 -4.443 -7.825 4.712 1.00 0.00 C ATOM 192 O CYS A 14 -3.806 -7.689 5.757 1.00 0.00 O ATOM 193 CB CYS A 14 -2.515 -8.093 3.144 1.00 0.00 C ATOM 194 SG CYS A 14 -1.747 -8.965 1.743 1.00 0.00 S ATOM 0 H CYS A 14 -4.775 -7.814 1.854 1.00 0.00 H new ATOM 0 HA CYS A 14 -3.758 -9.679 3.897 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -2.629 -7.041 2.884 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.841 -8.139 4.000 1.00 0.00 H new ATOM 0 HG CYS A 14 -0.488 -9.166 1.995 1.00 0.00 H new ATOM 199 N ASP A 15 -5.641 -7.275 4.522 1.00 0.00 N ATOM 200 CA ASP A 15 -6.282 -6.467 5.549 1.00 0.00 C ATOM 201 C ASP A 15 -5.357 -5.347 6.015 1.00 0.00 C ATOM 202 O ASP A 15 -5.262 -5.059 7.208 1.00 0.00 O ATOM 203 CB ASP A 15 -6.684 -7.344 6.731 1.00 0.00 C ATOM 204 CG ASP A 15 -7.700 -8.403 6.347 1.00 0.00 C ATOM 205 OD1 ASP A 15 -7.537 -9.020 5.274 1.00 0.00 O ATOM 206 OD2 ASP A 15 -8.659 -8.613 7.120 1.00 0.00 O ATOM 0 H ASP A 15 -6.185 -7.376 3.665 1.00 0.00 H new ATOM 0 HA ASP A 15 -7.177 -6.015 5.121 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -5.797 -7.827 7.140 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -7.098 -6.717 7.521 1.00 0.00 H new ATOM 211 N ILE A 16 -4.674 -4.721 5.061 1.00 0.00 N ATOM 212 CA ILE A 16 -3.753 -3.635 5.366 1.00 0.00 C ATOM 213 C ILE A 16 -4.214 -2.333 4.724 1.00 0.00 C ATOM 214 O ILE A 16 -5.027 -2.340 3.800 1.00 0.00 O ATOM 215 CB ILE A 16 -2.324 -3.952 4.883 1.00 0.00 C ATOM 216 CG1 ILE A 16 -1.973 -5.414 5.166 1.00 0.00 C ATOM 217 CG2 ILE A 16 -1.319 -3.024 5.551 1.00 0.00 C ATOM 218 CD1 ILE A 16 -1.942 -5.753 6.641 1.00 0.00 C ATOM 0 H ILE A 16 -4.742 -4.949 4.069 1.00 0.00 H new ATOM 0 HA ILE A 16 -3.744 -3.524 6.450 1.00 0.00 H new ATOM 0 HB ILE A 16 -2.281 -3.791 3.806 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -2.700 -6.057 4.669 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -0.999 -5.637 4.730 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -0.315 -3.261 5.199 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -1.556 -1.990 5.301 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -1.365 -3.156 6.632 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -1.687 -6.805 6.767 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -1.195 -5.136 7.141 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -2.922 -5.562 7.079 1.00 0.00 H new ATOM 230 N SER A 17 -3.687 -1.219 5.216 1.00 0.00 N ATOM 231 CA SER A 17 -4.043 0.091 4.686 1.00 0.00 C ATOM 232 C SER A 17 -2.794 0.918 4.404 1.00 0.00 C ATOM 233 O SER A 17 -1.705 0.596 4.880 1.00 0.00 O ATOM 234 CB SER A 17 -4.952 0.833 5.666 1.00 0.00 C ATOM 235 OG SER A 17 -5.608 1.918 5.032 1.00 0.00 O ATOM 0 H SER A 17 -3.012 -1.196 5.981 1.00 0.00 H new ATOM 0 HA SER A 17 -4.579 -0.056 3.749 1.00 0.00 H new ATOM 0 HB2 SER A 17 -5.692 0.144 6.073 1.00 0.00 H new ATOM 0 HB3 SER A 17 -4.363 1.201 6.506 1.00 0.00 H new ATOM 0 HG SER A 17 -6.184 2.375 5.679 1.00 0.00 H new ATOM 241 N PHE A 18 -2.955 1.978 3.622 1.00 0.00 N ATOM 242 CA PHE A 18 -1.848 2.845 3.271 1.00 0.00 C ATOM 243 C PHE A 18 -2.284 4.305 3.265 1.00 0.00 C ATOM 244 O PHE A 18 -3.365 4.641 2.784 1.00 0.00 O ATOM 245 CB PHE A 18 -1.304 2.455 1.898 1.00 0.00 C ATOM 246 CG PHE A 18 -0.673 1.091 1.872 1.00 0.00 C ATOM 247 CD1 PHE A 18 0.571 0.877 2.443 1.00 0.00 C ATOM 248 CD2 PHE A 18 -1.329 0.025 1.280 1.00 0.00 C ATOM 249 CE1 PHE A 18 1.149 -0.378 2.423 1.00 0.00 C ATOM 250 CE2 PHE A 18 -0.755 -1.232 1.257 1.00 0.00 C ATOM 251 CZ PHE A 18 0.485 -1.434 1.829 1.00 0.00 C ATOM 0 H PHE A 18 -3.850 2.255 3.219 1.00 0.00 H new ATOM 0 HA PHE A 18 -1.063 2.727 4.018 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -2.116 2.486 1.171 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -0.567 3.194 1.584 1.00 0.00 H new ATOM 0 HD1 PHE A 18 1.094 1.699 2.908 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -2.300 0.177 0.831 1.00 0.00 H new ATOM 0 HE1 PHE A 18 2.119 -0.533 2.871 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -1.276 -2.056 0.792 1.00 0.00 H new ATOM 0 HZ PHE A 18 0.935 -2.416 1.812 1.00 0.00 H new ATOM 261 N ASN A 19 -1.435 5.169 3.802 1.00 0.00 N ATOM 262 CA ASN A 19 -1.730 6.597 3.854 1.00 0.00 C ATOM 263 C ASN A 19 -1.177 7.317 2.625 1.00 0.00 C ATOM 264 O ASN A 19 -1.140 8.546 2.580 1.00 0.00 O ATOM 265 CB ASN A 19 -1.147 7.213 5.127 1.00 0.00 C ATOM 266 CG ASN A 19 -2.062 8.258 5.734 1.00 0.00 C ATOM 267 OD1 ASN A 19 -1.983 9.440 5.399 1.00 0.00 O ATOM 268 ND2 ASN A 19 -2.936 7.827 6.637 1.00 0.00 N ATOM 0 H ASN A 19 -0.536 4.908 4.208 1.00 0.00 H new ATOM 0 HA ASN A 19 -2.813 6.717 3.863 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -0.964 6.425 5.858 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -0.182 7.667 4.899 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -3.576 8.485 7.082 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -2.967 6.838 6.885 1.00 0.00 H new ATOM 275 N TYR A 20 -0.750 6.544 1.628 1.00 0.00 N ATOM 276 CA TYR A 20 -0.202 7.109 0.401 1.00 0.00 C ATOM 277 C TYR A 20 -0.361 6.133 -0.759 1.00 0.00 C ATOM 278 O TYR A 20 0.048 4.974 -0.668 1.00 0.00 O ATOM 279 CB TYR A 20 1.274 7.460 0.589 1.00 0.00 C ATOM 280 CG TYR A 20 1.500 8.793 1.267 1.00 0.00 C ATOM 281 CD1 TYR A 20 1.569 9.967 0.527 1.00 0.00 C ATOM 282 CD2 TYR A 20 1.642 8.877 2.647 1.00 0.00 C ATOM 283 CE1 TYR A 20 1.775 11.187 1.142 1.00 0.00 C ATOM 284 CE2 TYR A 20 1.848 10.094 3.269 1.00 0.00 C ATOM 285 CZ TYR A 20 1.914 11.245 2.513 1.00 0.00 C ATOM 286 OH TYR A 20 2.118 12.457 3.129 1.00 0.00 O ATOM 0 H TYR A 20 -0.774 5.524 1.648 1.00 0.00 H new ATOM 0 HA TYR A 20 -0.755 8.019 0.169 1.00 0.00 H new ATOM 0 HB2 TYR A 20 1.752 6.677 1.178 1.00 0.00 H new ATOM 0 HB3 TYR A 20 1.763 7.470 -0.385 1.00 0.00 H new ATOM 0 HD1 TYR A 20 1.460 9.925 -0.547 1.00 0.00 H new ATOM 0 HD2 TYR A 20 1.591 7.977 3.243 1.00 0.00 H new ATOM 0 HE1 TYR A 20 1.827 12.090 0.552 1.00 0.00 H new ATOM 0 HE2 TYR A 20 1.957 10.143 4.342 1.00 0.00 H new ATOM 0 HH TYR A 20 2.194 12.323 4.097 1.00 0.00 H new ATOM 296 N VAL A 21 -0.957 6.605 -1.850 1.00 0.00 N ATOM 297 CA VAL A 21 -1.167 5.771 -3.028 1.00 0.00 C ATOM 298 C VAL A 21 0.129 5.092 -3.458 1.00 0.00 C ATOM 299 O VAL A 21 0.114 3.994 -4.013 1.00 0.00 O ATOM 300 CB VAL A 21 -1.718 6.592 -4.208 1.00 0.00 C ATOM 301 CG1 VAL A 21 -2.116 5.678 -5.357 1.00 0.00 C ATOM 302 CG2 VAL A 21 -2.898 7.444 -3.762 1.00 0.00 C ATOM 0 H VAL A 21 -1.303 7.560 -1.942 1.00 0.00 H new ATOM 0 HA VAL A 21 -1.899 5.012 -2.751 1.00 0.00 H new ATOM 0 HB VAL A 21 -0.931 7.258 -4.561 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -2.503 6.277 -6.181 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -1.245 5.117 -5.694 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.886 4.984 -5.020 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -3.274 8.017 -4.610 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.689 6.799 -3.381 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.577 8.127 -2.976 1.00 0.00 H new ATOM 312 N LYS A 22 1.250 5.753 -3.191 1.00 0.00 N ATOM 313 CA LYS A 22 2.556 5.214 -3.543 1.00 0.00 C ATOM 314 C LYS A 22 2.847 3.950 -2.747 1.00 0.00 C ATOM 315 O LYS A 22 3.459 3.011 -3.256 1.00 0.00 O ATOM 316 CB LYS A 22 3.649 6.255 -3.291 1.00 0.00 C ATOM 317 CG LYS A 22 3.886 7.185 -4.469 1.00 0.00 C ATOM 318 CD LYS A 22 4.530 6.452 -5.636 1.00 0.00 C ATOM 319 CE LYS A 22 5.058 7.422 -6.680 1.00 0.00 C ATOM 320 NZ LYS A 22 3.956 8.115 -7.403 1.00 0.00 N ATOM 0 H LYS A 22 1.279 6.663 -2.732 1.00 0.00 H new ATOM 0 HA LYS A 22 2.546 4.963 -4.604 1.00 0.00 H new ATOM 0 HB2 LYS A 22 3.379 6.849 -2.418 1.00 0.00 H new ATOM 0 HB3 LYS A 22 4.580 5.741 -3.051 1.00 0.00 H new ATOM 0 HG2 LYS A 22 2.938 7.618 -4.788 1.00 0.00 H new ATOM 0 HG3 LYS A 22 4.526 8.011 -4.159 1.00 0.00 H new ATOM 0 HD2 LYS A 22 5.347 5.830 -5.270 1.00 0.00 H new ATOM 0 HD3 LYS A 22 3.801 5.784 -6.094 1.00 0.00 H new ATOM 0 HE2 LYS A 22 5.697 8.162 -6.198 1.00 0.00 H new ATOM 0 HE3 LYS A 22 5.679 6.883 -7.396 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 4.358 8.767 -8.106 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 3.360 7.411 -7.885 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 3.378 8.651 -6.724 1.00 0.00 H new ATOM 334 N THR A 23 2.403 3.929 -1.495 1.00 0.00 N ATOM 335 CA THR A 23 2.615 2.775 -0.636 1.00 0.00 C ATOM 336 C THR A 23 1.755 1.605 -1.091 1.00 0.00 C ATOM 337 O THR A 23 2.203 0.458 -1.100 1.00 0.00 O ATOM 338 CB THR A 23 2.305 3.123 0.820 1.00 0.00 C ATOM 339 OG1 THR A 23 2.398 4.521 1.032 1.00 0.00 O ATOM 340 CG2 THR A 23 3.231 2.447 1.808 1.00 0.00 C ATOM 0 H THR A 23 1.896 4.697 -1.055 1.00 0.00 H new ATOM 0 HA THR A 23 3.663 2.485 -0.708 1.00 0.00 H new ATOM 0 HB THR A 23 1.291 2.763 0.993 1.00 0.00 H new ATOM 0 HG1 THR A 23 2.195 4.724 1.969 1.00 0.00 H new ATOM 0 HG21 THR A 23 2.956 2.737 2.822 1.00 0.00 H new ATOM 0 HG22 THR A 23 3.146 1.365 1.704 1.00 0.00 H new ATOM 0 HG23 THR A 23 4.259 2.751 1.610 1.00 0.00 H new ATOM 348 N TYR A 24 0.524 1.903 -1.485 1.00 0.00 N ATOM 349 CA TYR A 24 -0.388 0.874 -1.960 1.00 0.00 C ATOM 350 C TYR A 24 0.143 0.259 -3.246 1.00 0.00 C ATOM 351 O TYR A 24 -0.092 -0.915 -3.532 1.00 0.00 O ATOM 352 CB TYR A 24 -1.780 1.461 -2.192 1.00 0.00 C ATOM 353 CG TYR A 24 -2.839 0.418 -2.472 1.00 0.00 C ATOM 354 CD1 TYR A 24 -2.942 -0.722 -1.686 1.00 0.00 C ATOM 355 CD2 TYR A 24 -3.735 0.576 -3.521 1.00 0.00 C ATOM 356 CE1 TYR A 24 -3.908 -1.678 -1.939 1.00 0.00 C ATOM 357 CE2 TYR A 24 -4.704 -0.374 -3.781 1.00 0.00 C ATOM 358 CZ TYR A 24 -4.786 -1.499 -2.987 1.00 0.00 C ATOM 359 OH TYR A 24 -5.750 -2.447 -3.242 1.00 0.00 O ATOM 0 H TYR A 24 0.136 2.846 -1.485 1.00 0.00 H new ATOM 0 HA TYR A 24 -0.462 0.096 -1.200 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -2.073 2.037 -1.314 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -1.737 2.157 -3.030 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -2.256 -0.864 -0.864 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -3.673 1.456 -4.144 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -3.975 -2.560 -1.319 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -5.393 -0.237 -4.601 1.00 0.00 H new ATOM 0 HH TYR A 24 -6.297 -2.582 -2.440 1.00 0.00 H new ATOM 369 N LEU A 25 0.875 1.061 -4.010 1.00 0.00 N ATOM 370 CA LEU A 25 1.463 0.596 -5.259 1.00 0.00 C ATOM 371 C LEU A 25 2.667 -0.283 -4.967 1.00 0.00 C ATOM 372 O LEU A 25 2.858 -1.329 -5.588 1.00 0.00 O ATOM 373 CB LEU A 25 1.874 1.783 -6.133 1.00 0.00 C ATOM 374 CG LEU A 25 0.718 2.528 -6.801 1.00 0.00 C ATOM 375 CD1 LEU A 25 1.242 3.658 -7.673 1.00 0.00 C ATOM 376 CD2 LEU A 25 -0.130 1.568 -7.622 1.00 0.00 C ATOM 0 H LEU A 25 1.075 2.036 -3.786 1.00 0.00 H new ATOM 0 HA LEU A 25 0.719 0.012 -5.800 1.00 0.00 H new ATOM 0 HB2 LEU A 25 2.435 2.489 -5.520 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.552 1.426 -6.908 1.00 0.00 H new ATOM 0 HG LEU A 25 0.091 2.961 -6.021 1.00 0.00 H new ATOM 0 HD11 LEU A 25 0.404 4.176 -8.140 1.00 0.00 H new ATOM 0 HD12 LEU A 25 1.806 4.360 -7.059 1.00 0.00 H new ATOM 0 HD13 LEU A 25 1.892 3.249 -8.447 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -0.948 2.115 -8.091 1.00 0.00 H new ATOM 0 HD22 LEU A 25 0.487 1.106 -8.393 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -0.537 0.794 -6.971 1.00 0.00 H new ATOM 388 N ALA A 26 3.475 0.152 -4.007 1.00 0.00 N ATOM 389 CA ALA A 26 4.662 -0.585 -3.614 1.00 0.00 C ATOM 390 C ALA A 26 4.293 -1.944 -3.027 1.00 0.00 C ATOM 391 O ALA A 26 5.053 -2.904 -3.145 1.00 0.00 O ATOM 392 CB ALA A 26 5.476 0.221 -2.613 1.00 0.00 C ATOM 0 H ALA A 26 3.325 1.016 -3.486 1.00 0.00 H new ATOM 0 HA ALA A 26 5.267 -0.754 -4.505 1.00 0.00 H new ATOM 0 HB1 ALA A 26 6.363 -0.344 -2.327 1.00 0.00 H new ATOM 0 HB2 ALA A 26 5.777 1.166 -3.066 1.00 0.00 H new ATOM 0 HB3 ALA A 26 4.871 0.419 -1.728 1.00 0.00 H new ATOM 398 N HIS A 27 3.125 -2.022 -2.392 1.00 0.00 N ATOM 399 CA HIS A 27 2.673 -3.271 -1.792 1.00 0.00 C ATOM 400 C HIS A 27 2.297 -4.289 -2.866 1.00 0.00 C ATOM 401 O HIS A 27 2.605 -5.474 -2.744 1.00 0.00 O ATOM 402 CB HIS A 27 1.482 -3.023 -0.863 1.00 0.00 C ATOM 403 CG HIS A 27 0.879 -4.283 -0.323 1.00 0.00 C ATOM 404 ND1 HIS A 27 1.440 -5.033 0.686 1.00 0.00 N ATOM 405 CD2 HIS A 27 -0.249 -4.939 -0.693 1.00 0.00 C ATOM 406 CE1 HIS A 27 0.656 -6.099 0.890 1.00 0.00 C ATOM 407 NE2 HIS A 27 -0.383 -6.088 0.079 1.00 0.00 N ATOM 0 H HIS A 27 2.480 -1.240 -2.281 1.00 0.00 H new ATOM 0 HA HIS A 27 3.497 -3.677 -1.206 1.00 0.00 H new ATOM 0 HB2 HIS A 27 1.804 -2.397 -0.031 1.00 0.00 H new ATOM 0 HB3 HIS A 27 0.718 -2.466 -1.405 1.00 0.00 H new ATOM 0 HD1 HIS A 27 2.300 -4.815 1.189 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -0.934 -4.620 -1.464 1.00 0.00 H new ATOM 0 HE1 HIS A 27 0.850 -6.868 1.623 1.00 0.00 H new ATOM 415 N LYS A 28 1.628 -3.824 -3.915 1.00 0.00 N ATOM 416 CA LYS A 28 1.212 -4.701 -5.002 1.00 0.00 C ATOM 417 C LYS A 28 2.403 -5.090 -5.872 1.00 0.00 C ATOM 418 O LYS A 28 2.465 -6.202 -6.397 1.00 0.00 O ATOM 419 CB LYS A 28 0.143 -4.017 -5.857 1.00 0.00 C ATOM 420 CG LYS A 28 -0.845 -4.987 -6.485 1.00 0.00 C ATOM 421 CD LYS A 28 -2.092 -5.142 -5.630 1.00 0.00 C ATOM 422 CE LYS A 28 -3.140 -5.998 -6.325 1.00 0.00 C ATOM 423 NZ LYS A 28 -3.329 -5.599 -7.747 1.00 0.00 N ATOM 0 H LYS A 28 1.363 -2.846 -4.035 1.00 0.00 H new ATOM 0 HA LYS A 28 0.792 -5.607 -4.565 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -0.403 -3.304 -5.239 1.00 0.00 H new ATOM 0 HB3 LYS A 28 0.631 -3.446 -6.647 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -1.124 -4.632 -7.477 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -0.369 -5.959 -6.616 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -1.826 -5.595 -4.675 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -2.510 -4.159 -5.412 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -2.842 -7.045 -6.278 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -4.088 -5.912 -5.795 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -4.225 -5.990 -8.101 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -3.353 -4.562 -7.816 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -2.541 -5.966 -8.318 1.00 0.00 H new ATOM 437 N GLN A 29 3.344 -4.165 -6.025 1.00 0.00 N ATOM 438 CA GLN A 29 4.532 -4.408 -6.835 1.00 0.00 C ATOM 439 C GLN A 29 5.628 -5.112 -6.034 1.00 0.00 C ATOM 440 O GLN A 29 6.591 -5.621 -6.607 1.00 0.00 O ATOM 441 CB GLN A 29 5.067 -3.090 -7.396 1.00 0.00 C ATOM 442 CG GLN A 29 5.572 -3.196 -8.825 1.00 0.00 C ATOM 443 CD GLN A 29 4.451 -3.141 -9.845 1.00 0.00 C ATOM 444 OE1 GLN A 29 3.282 -2.990 -9.491 1.00 0.00 O ATOM 445 NE2 GLN A 29 4.802 -3.266 -11.119 1.00 0.00 N ATOM 0 H GLN A 29 3.307 -3.239 -5.598 1.00 0.00 H new ATOM 0 HA GLN A 29 4.242 -5.063 -7.656 1.00 0.00 H new ATOM 0 HB2 GLN A 29 4.277 -2.340 -7.354 1.00 0.00 H new ATOM 0 HB3 GLN A 29 5.877 -2.736 -6.759 1.00 0.00 H new ATOM 0 HG2 GLN A 29 6.275 -2.386 -9.019 1.00 0.00 H new ATOM 0 HG3 GLN A 29 6.121 -4.130 -8.944 1.00 0.00 H new ATOM 0 HE21 GLN A 29 5.783 -3.389 -11.368 1.00 0.00 H new ATOM 0 HE22 GLN A 29 4.090 -3.239 -11.849 1.00 0.00 H new ATOM 454 N PHE A 30 5.484 -5.137 -4.711 1.00 0.00 N ATOM 455 CA PHE A 30 6.477 -5.776 -3.851 1.00 0.00 C ATOM 456 C PHE A 30 5.901 -7.006 -3.153 1.00 0.00 C ATOM 457 O PHE A 30 6.499 -8.082 -3.180 1.00 0.00 O ATOM 458 CB PHE A 30 6.994 -4.785 -2.808 1.00 0.00 C ATOM 459 CG PHE A 30 8.314 -5.178 -2.209 1.00 0.00 C ATOM 460 CD1 PHE A 30 9.458 -5.227 -2.990 1.00 0.00 C ATOM 461 CD2 PHE A 30 8.410 -5.500 -0.865 1.00 0.00 C ATOM 462 CE1 PHE A 30 10.673 -5.589 -2.440 1.00 0.00 C ATOM 463 CE2 PHE A 30 9.623 -5.863 -0.310 1.00 0.00 C ATOM 464 CZ PHE A 30 10.756 -5.907 -1.099 1.00 0.00 C ATOM 0 H PHE A 30 4.695 -4.725 -4.214 1.00 0.00 H new ATOM 0 HA PHE A 30 7.304 -6.098 -4.484 1.00 0.00 H new ATOM 0 HB2 PHE A 30 7.092 -3.802 -3.270 1.00 0.00 H new ATOM 0 HB3 PHE A 30 6.256 -4.691 -2.011 1.00 0.00 H new ATOM 0 HD1 PHE A 30 9.399 -4.980 -4.040 1.00 0.00 H new ATOM 0 HD2 PHE A 30 7.527 -5.467 -0.244 1.00 0.00 H new ATOM 0 HE1 PHE A 30 11.557 -5.623 -3.059 1.00 0.00 H new ATOM 0 HE2 PHE A 30 9.685 -6.112 0.739 1.00 0.00 H new ATOM 0 HZ PHE A 30 11.705 -6.190 -0.668 1.00 0.00 H new ATOM 474 N TYR A 31 4.743 -6.841 -2.522 1.00 0.00 N ATOM 475 CA TYR A 31 4.098 -7.941 -1.813 1.00 0.00 C ATOM 476 C TYR A 31 3.462 -8.926 -2.788 1.00 0.00 C ATOM 477 O TYR A 31 3.719 -10.128 -2.728 1.00 0.00 O ATOM 478 CB TYR A 31 3.037 -7.402 -0.851 1.00 0.00 C ATOM 479 CG TYR A 31 2.905 -8.208 0.421 1.00 0.00 C ATOM 480 CD1 TYR A 31 3.807 -8.046 1.465 1.00 0.00 C ATOM 481 CD2 TYR A 31 1.879 -9.131 0.577 1.00 0.00 C ATOM 482 CE1 TYR A 31 3.690 -8.782 2.630 1.00 0.00 C ATOM 483 CE2 TYR A 31 1.755 -9.870 1.739 1.00 0.00 C ATOM 484 CZ TYR A 31 2.662 -9.692 2.761 1.00 0.00 C ATOM 485 OH TYR A 31 2.542 -10.426 3.919 1.00 0.00 O ATOM 0 H TYR A 31 4.233 -5.958 -2.487 1.00 0.00 H new ATOM 0 HA TYR A 31 4.864 -8.468 -1.244 1.00 0.00 H new ATOM 0 HB2 TYR A 31 3.282 -6.372 -0.594 1.00 0.00 H new ATOM 0 HB3 TYR A 31 2.073 -7.383 -1.360 1.00 0.00 H new ATOM 0 HD1 TYR A 31 4.613 -7.334 1.365 1.00 0.00 H new ATOM 0 HD2 TYR A 31 1.167 -9.274 -0.222 1.00 0.00 H new ATOM 0 HE1 TYR A 31 4.400 -8.645 3.433 1.00 0.00 H new ATOM 0 HE2 TYR A 31 0.951 -10.583 1.845 1.00 0.00 H new ATOM 0 HH TYR A 31 1.766 -11.020 3.851 1.00 0.00 H new ATOM 495 N HIS A 32 2.630 -8.410 -3.686 1.00 0.00 N ATOM 496 CA HIS A 32 1.956 -9.247 -4.671 1.00 0.00 C ATOM 497 C HIS A 32 2.719 -9.252 -5.993 1.00 0.00 C ATOM 498 O HIS A 32 2.122 -9.166 -7.067 1.00 0.00 O ATOM 499 CB HIS A 32 0.526 -8.753 -4.894 1.00 0.00 C ATOM 500 CG HIS A 32 -0.314 -8.773 -3.655 1.00 0.00 C ATOM 501 ND1 HIS A 32 -1.238 -9.753 -3.366 1.00 0.00 N ATOM 502 CD2 HIS A 32 -0.360 -7.898 -2.618 1.00 0.00 C ATOM 503 CE1 HIS A 32 -1.806 -9.448 -2.190 1.00 0.00 C ATOM 504 NE2 HIS A 32 -1.308 -8.331 -1.698 1.00 0.00 N ATOM 0 H HIS A 32 2.406 -7.417 -3.752 1.00 0.00 H new ATOM 0 HA HIS A 32 1.925 -10.267 -4.287 1.00 0.00 H new ATOM 0 HB2 HIS A 32 0.558 -7.736 -5.285 1.00 0.00 H new ATOM 0 HB3 HIS A 32 0.051 -9.372 -5.655 1.00 0.00 H new ATOM 0 HD2 HIS A 32 0.244 -7.008 -2.523 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -2.571 -10.040 -1.709 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -1.566 -7.877 -0.822 1.00 0.00 H new