USER MOD reduce.3.24.130724 H: found=0, std=0, add=203, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 199 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 10 TYR OH : rot 15:sc= 0.898 USER MOD Set 1.2: A 22 LYS NZ :NH3+ -112:sc= 1.48 (180deg=-0.0231) USER MOD Set 2.1: A 17 TYR OH : rot 180:sc= 0.574 USER MOD Set 2.2: A 19 SER OG : rot 144:sc= 1.51 USER MOD Set 3.1: A 12 CYS SG : rot 20:sc= 0.378 USER MOD Set 3.2: A 14 GLN : amide:sc= -0.318 K(o=-9.3,f=-11) USER MOD Set 3.3: A 15 CYS SG : rot -31:sc= -0.718 USER MOD Set 3.4: A 28 HIS : no HD1:sc= -3.26! C(o=-9.3!,f=-15!) USER MOD Set 3.5: A 33 HIS : no HD1:sc= -5.4! C(o=-9.3!,f=-10!) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 16 HIS :FLIP no HE2:sc= -0.0148 F(o=-0.72,f=-0.015) USER MOD Single : A 18 SER OG : rot 140:sc= -1.03 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= -0.16 K(o=-0.16,f=-1.2) USER MOD Single : A 24 CYS SG : rot -24:sc= -0.273 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.0648 K(o=-0.065,f=-1.4) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 102 N TYR A 10 -5.485 -6.205 -2.427 1.00 0.00 N ATOM 103 CA TYR A 10 -4.356 -5.747 -3.228 1.00 0.00 C ATOM 104 C TYR A 10 -3.035 -6.039 -2.523 1.00 0.00 C ATOM 105 O TYR A 10 -2.923 -5.897 -1.305 1.00 0.00 O ATOM 106 CB TYR A 10 -4.477 -4.249 -3.509 1.00 0.00 C ATOM 107 CG TYR A 10 -5.532 -3.909 -4.538 1.00 0.00 C ATOM 108 CD1 TYR A 10 -6.844 -4.337 -4.383 1.00 0.00 C ATOM 109 CD2 TYR A 10 -5.215 -3.160 -5.665 1.00 0.00 C ATOM 110 CE1 TYR A 10 -7.811 -4.030 -5.321 1.00 0.00 C ATOM 111 CE2 TYR A 10 -6.176 -2.847 -6.607 1.00 0.00 C ATOM 112 CZ TYR A 10 -7.473 -3.284 -6.431 1.00 0.00 C ATOM 113 OH TYR A 10 -8.432 -2.975 -7.367 1.00 0.00 O ATOM 0 HA TYR A 10 -4.370 -6.289 -4.174 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -4.709 -3.731 -2.578 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -3.513 -3.873 -3.852 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -7.113 -4.920 -3.514 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -4.201 -2.817 -5.807 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -8.826 -4.372 -5.186 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -5.913 -2.263 -7.477 1.00 0.00 H new ATOM 0 HH TYR A 10 -9.322 -3.143 -6.992 1.00 0.00 H new ATOM 123 N TYR A 11 -2.036 -6.447 -3.298 1.00 0.00 N ATOM 124 CA TYR A 11 -0.722 -6.761 -2.749 1.00 0.00 C ATOM 125 C TYR A 11 0.208 -5.554 -2.837 1.00 0.00 C ATOM 126 O TYR A 11 0.626 -5.156 -3.925 1.00 0.00 O ATOM 127 CB TYR A 11 -0.107 -7.948 -3.491 1.00 0.00 C ATOM 128 CG TYR A 11 -1.122 -8.976 -3.936 1.00 0.00 C ATOM 129 CD1 TYR A 11 -1.909 -9.650 -3.010 1.00 0.00 C ATOM 130 CD2 TYR A 11 -1.295 -9.274 -5.282 1.00 0.00 C ATOM 131 CE1 TYR A 11 -2.838 -10.591 -3.412 1.00 0.00 C ATOM 132 CE2 TYR A 11 -2.222 -10.212 -5.693 1.00 0.00 C ATOM 133 CZ TYR A 11 -2.990 -10.868 -4.754 1.00 0.00 C ATOM 134 OH TYR A 11 -3.915 -11.803 -5.159 1.00 0.00 O ATOM 0 H TYR A 11 -2.111 -6.568 -4.308 1.00 0.00 H new ATOM 0 HA TYR A 11 -0.848 -7.024 -1.699 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.432 -7.580 -4.364 1.00 0.00 H new ATOM 0 HB3 TYR A 11 0.626 -8.430 -2.844 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -1.793 -9.435 -1.958 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -0.694 -8.763 -6.020 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -3.441 -11.106 -2.679 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -2.345 -10.430 -6.744 1.00 0.00 H new ATOM 0 HH TYR A 11 -3.897 -11.879 -6.136 1.00 0.00 H new ATOM 144 N CYS A 12 0.527 -4.976 -1.685 1.00 0.00 N ATOM 145 CA CYS A 12 1.407 -3.815 -1.629 1.00 0.00 C ATOM 146 C CYS A 12 2.587 -3.980 -2.583 1.00 0.00 C ATOM 147 O CYS A 12 3.124 -5.077 -2.739 1.00 0.00 O ATOM 148 CB CYS A 12 1.917 -3.604 -0.202 1.00 0.00 C ATOM 149 SG CYS A 12 2.946 -2.115 0.007 1.00 0.00 S ATOM 0 H CYS A 12 0.189 -5.293 -0.776 1.00 0.00 H new ATOM 0 HA CYS A 12 0.833 -2.941 -1.936 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.063 -3.540 0.472 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.495 -4.478 0.099 1.00 0.00 H new ATOM 0 HG CYS A 12 2.720 -1.290 -0.972 1.00 0.00 H new ATOM 154 N SER A 13 2.985 -2.883 -3.219 1.00 0.00 N ATOM 155 CA SER A 13 4.098 -2.906 -4.160 1.00 0.00 C ATOM 156 C SER A 13 5.430 -3.019 -3.424 1.00 0.00 C ATOM 157 O SER A 13 6.254 -3.876 -3.739 1.00 0.00 O ATOM 158 CB SER A 13 4.087 -1.646 -5.027 1.00 0.00 C ATOM 159 OG SER A 13 3.317 -1.841 -6.201 1.00 0.00 O ATOM 0 H SER A 13 2.553 -1.967 -3.100 1.00 0.00 H new ATOM 0 HA SER A 13 3.981 -3.780 -4.801 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.680 -0.811 -4.456 1.00 0.00 H new ATOM 0 HB3 SER A 13 5.108 -1.379 -5.298 1.00 0.00 H new ATOM 0 HG SER A 13 3.324 -1.021 -6.737 1.00 0.00 H new ATOM 165 N GLN A 14 5.631 -2.146 -2.442 1.00 0.00 N ATOM 166 CA GLN A 14 6.863 -2.147 -1.662 1.00 0.00 C ATOM 167 C GLN A 14 7.037 -3.468 -0.920 1.00 0.00 C ATOM 168 O GLN A 14 7.983 -4.214 -1.173 1.00 0.00 O ATOM 169 CB GLN A 14 6.861 -0.985 -0.666 1.00 0.00 C ATOM 170 CG GLN A 14 7.464 0.294 -1.222 1.00 0.00 C ATOM 171 CD GLN A 14 6.557 0.979 -2.225 1.00 0.00 C ATOM 172 OE1 GLN A 14 5.378 1.213 -1.955 1.00 0.00 O ATOM 173 NE2 GLN A 14 7.102 1.305 -3.391 1.00 0.00 N ATOM 0 H GLN A 14 4.958 -1.430 -2.168 1.00 0.00 H new ATOM 0 HA GLN A 14 7.699 -2.026 -2.350 1.00 0.00 H new ATOM 0 HB2 GLN A 14 5.836 -0.787 -0.353 1.00 0.00 H new ATOM 0 HB3 GLN A 14 7.415 -1.280 0.225 1.00 0.00 H new ATOM 0 HG2 GLN A 14 7.674 0.979 -0.401 1.00 0.00 H new ATOM 0 HG3 GLN A 14 8.418 0.065 -1.698 1.00 0.00 H new ATOM 0 HE21 GLN A 14 8.083 1.092 -3.573 1.00 0.00 H new ATOM 0 HE22 GLN A 14 6.540 1.768 -4.105 1.00 0.00 H new ATOM 182 N CYS A 15 6.118 -3.751 -0.003 1.00 0.00 N ATOM 183 CA CYS A 15 6.169 -4.982 0.777 1.00 0.00 C ATOM 184 C CYS A 15 5.025 -5.916 0.394 1.00 0.00 C ATOM 185 O CYS A 15 4.264 -5.636 -0.532 1.00 0.00 O ATOM 186 CB CYS A 15 6.105 -4.666 2.273 1.00 0.00 C ATOM 187 SG CYS A 15 4.483 -4.059 2.836 1.00 0.00 S ATOM 0 H CYS A 15 5.329 -3.144 0.218 1.00 0.00 H new ATOM 0 HA CYS A 15 7.112 -5.482 0.558 1.00 0.00 H new ATOM 0 HB2 CYS A 15 6.359 -5.565 2.834 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.862 -3.918 2.508 1.00 0.00 H new ATOM 0 HG CYS A 15 3.910 -3.397 1.875 1.00 0.00 H new ATOM 192 N HIS A 16 4.910 -7.028 1.114 1.00 0.00 N ATOM 193 CA HIS A 16 3.859 -8.004 0.851 1.00 0.00 C ATOM 194 C HIS A 16 2.675 -7.793 1.790 1.00 0.00 C ATOM 195 O HIS A 16 2.100 -8.752 2.305 1.00 0.00 O ATOM 196 CB HIS A 16 4.402 -9.425 1.008 1.00 0.00 C ATOM 197 CG HIS A 16 3.605 -10.455 0.268 1.00 0.00 C ATOM 198 ND1 HIS A 16 2.270 -10.577 0.083 1.00 0.00 N flip ATOM 199 CD2 HIS A 16 4.180 -11.524 -0.386 1.00 0.00 C flip ATOM 200 CE1 HIS A 16 2.065 -11.705 -0.673 1.00 0.00 C flip ATOM 201 NE2 HIS A 16 3.233 -12.258 -0.943 1.00 0.00 N flip ATOM 0 H HIS A 16 5.532 -7.275 1.884 1.00 0.00 H new ATOM 0 HA HIS A 16 3.517 -7.865 -0.175 1.00 0.00 H new ATOM 0 HB2 HIS A 16 5.433 -9.452 0.655 1.00 0.00 H new ATOM 0 HB3 HIS A 16 4.421 -9.683 2.067 1.00 0.00 H new ATOM 0 HD1 HIS A 16 1.550 -9.948 0.439 1.00 0.00 H new ATOM 0 HD2 HIS A 16 5.239 -11.729 -0.435 1.00 0.00 H new ATOM 0 HE1 HIS A 16 1.104 -12.079 -0.994 1.00 0.00 H new ATOM 209 N TYR A 17 2.316 -6.533 2.007 1.00 0.00 N ATOM 210 CA TYR A 17 1.202 -6.196 2.886 1.00 0.00 C ATOM 211 C TYR A 17 -0.102 -6.097 2.100 1.00 0.00 C ATOM 212 O TYR A 17 -0.231 -5.279 1.190 1.00 0.00 O ATOM 213 CB TYR A 17 1.476 -4.876 3.608 1.00 0.00 C ATOM 214 CG TYR A 17 0.277 -4.332 4.351 1.00 0.00 C ATOM 215 CD1 TYR A 17 -0.649 -3.516 3.714 1.00 0.00 C ATOM 216 CD2 TYR A 17 0.070 -4.635 5.692 1.00 0.00 C ATOM 217 CE1 TYR A 17 -1.746 -3.016 4.390 1.00 0.00 C ATOM 218 CE2 TYR A 17 -1.025 -4.141 6.375 1.00 0.00 C ATOM 219 CZ TYR A 17 -1.929 -3.332 5.720 1.00 0.00 C ATOM 220 OH TYR A 17 -3.021 -2.837 6.396 1.00 0.00 O ATOM 0 H TYR A 17 2.780 -5.728 1.586 1.00 0.00 H new ATOM 0 HA TYR A 17 1.101 -6.992 3.624 1.00 0.00 H new ATOM 0 HB2 TYR A 17 2.295 -5.020 4.313 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.808 -4.136 2.880 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -0.509 -3.268 2.672 1.00 0.00 H new ATOM 0 HD2 TYR A 17 0.777 -5.267 6.209 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -2.456 -2.382 3.880 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -1.172 -4.387 7.416 1.00 0.00 H new ATOM 0 HH TYR A 17 -3.003 -3.154 7.323 1.00 0.00 H new ATOM 230 N SER A 18 -1.067 -6.938 2.459 1.00 0.00 N ATOM 231 CA SER A 18 -2.361 -6.949 1.787 1.00 0.00 C ATOM 232 C SER A 18 -3.499 -6.844 2.797 1.00 0.00 C ATOM 233 O SER A 18 -3.538 -7.579 3.784 1.00 0.00 O ATOM 234 CB SER A 18 -2.517 -8.225 0.957 1.00 0.00 C ATOM 235 OG SER A 18 -1.468 -8.351 0.012 1.00 0.00 O ATOM 0 H SER A 18 -0.977 -7.621 3.212 1.00 0.00 H new ATOM 0 HA SER A 18 -2.406 -6.085 1.124 1.00 0.00 H new ATOM 0 HB2 SER A 18 -2.523 -9.093 1.616 1.00 0.00 H new ATOM 0 HB3 SER A 18 -3.477 -8.211 0.440 1.00 0.00 H new ATOM 0 HG SER A 18 -1.181 -9.287 -0.036 1.00 0.00 H new ATOM 241 N SER A 19 -4.424 -5.924 2.543 1.00 0.00 N ATOM 242 CA SER A 19 -5.562 -5.718 3.431 1.00 0.00 C ATOM 243 C SER A 19 -6.821 -5.393 2.634 1.00 0.00 C ATOM 244 O SER A 19 -6.749 -5.032 1.459 1.00 0.00 O ATOM 245 CB SER A 19 -5.266 -4.590 4.421 1.00 0.00 C ATOM 246 OG SER A 19 -4.547 -5.072 5.543 1.00 0.00 O ATOM 0 H SER A 19 -4.408 -5.309 1.729 1.00 0.00 H new ATOM 0 HA SER A 19 -5.731 -6.642 3.984 1.00 0.00 H new ATOM 0 HB2 SER A 19 -4.691 -3.808 3.925 1.00 0.00 H new ATOM 0 HB3 SER A 19 -6.201 -4.137 4.751 1.00 0.00 H new ATOM 0 HG SER A 19 -3.904 -4.393 5.836 1.00 0.00 H new ATOM 252 N ILE A 20 -7.974 -5.523 3.282 1.00 0.00 N ATOM 253 CA ILE A 20 -9.250 -5.242 2.635 1.00 0.00 C ATOM 254 C ILE A 20 -9.469 -3.741 2.480 1.00 0.00 C ATOM 255 O ILE A 20 -8.878 -2.938 3.203 1.00 0.00 O ATOM 256 CB ILE A 20 -10.427 -5.843 3.426 1.00 0.00 C ATOM 257 CG1 ILE A 20 -10.516 -5.203 4.813 1.00 0.00 C ATOM 258 CG2 ILE A 20 -10.272 -7.352 3.542 1.00 0.00 C ATOM 259 CD1 ILE A 20 -11.862 -5.388 5.478 1.00 0.00 C ATOM 0 H ILE A 20 -8.051 -5.821 4.254 1.00 0.00 H new ATOM 0 HA ILE A 20 -9.212 -5.705 1.649 1.00 0.00 H new ATOM 0 HB ILE A 20 -11.352 -5.633 2.889 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -9.743 -5.630 5.452 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -10.306 -4.137 4.727 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -11.111 -7.762 4.104 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -10.252 -7.793 2.546 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -9.341 -7.583 4.060 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -11.853 -4.909 6.457 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -12.638 -4.936 4.860 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -12.066 -6.452 5.596 1.00 0.00 H new ATOM 271 N THR A 21 -10.324 -3.368 1.533 1.00 0.00 N ATOM 272 CA THR A 21 -10.623 -1.963 1.283 1.00 0.00 C ATOM 273 C THR A 21 -9.427 -1.249 0.664 1.00 0.00 C ATOM 274 O THR A 21 -8.961 -0.233 1.180 1.00 0.00 O ATOM 275 CB THR A 21 -11.026 -1.235 2.580 1.00 0.00 C ATOM 276 OG1 THR A 21 -11.949 -2.037 3.325 1.00 0.00 O ATOM 277 CG2 THR A 21 -11.655 0.115 2.269 1.00 0.00 C ATOM 0 H THR A 21 -10.822 -4.019 0.926 1.00 0.00 H new ATOM 0 HA THR A 21 -11.460 -1.937 0.585 1.00 0.00 H new ATOM 0 HB THR A 21 -10.127 -1.071 3.174 1.00 0.00 H new ATOM 0 HG1 THR A 21 -12.199 -1.568 4.149 1.00 0.00 H new ATOM 0 HG21 THR A 21 -11.931 0.611 3.200 1.00 0.00 H new ATOM 0 HG22 THR A 21 -10.940 0.734 1.727 1.00 0.00 H new ATOM 0 HG23 THR A 21 -12.545 -0.031 1.657 1.00 0.00 H new ATOM 285 N LYS A 22 -8.934 -1.785 -0.447 1.00 0.00 N ATOM 286 CA LYS A 22 -7.793 -1.198 -1.140 1.00 0.00 C ATOM 287 C LYS A 22 -7.841 0.325 -1.073 1.00 0.00 C ATOM 288 O LYS A 22 -6.804 0.988 -1.059 1.00 0.00 O ATOM 289 CB LYS A 22 -7.767 -1.654 -2.600 1.00 0.00 C ATOM 290 CG LYS A 22 -8.989 -1.226 -3.393 1.00 0.00 C ATOM 291 CD LYS A 22 -8.789 0.137 -4.034 1.00 0.00 C ATOM 292 CE LYS A 22 -8.087 0.023 -5.379 1.00 0.00 C ATOM 293 NZ LYS A 22 -9.018 -0.412 -6.456 1.00 0.00 N ATOM 0 H LYS A 22 -9.307 -2.626 -0.887 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.884 -1.538 -0.644 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -6.874 -1.254 -3.081 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -7.686 -2.741 -2.631 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -9.199 -1.965 -4.166 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -9.858 -1.196 -2.736 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -9.756 0.623 -4.167 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -8.202 0.771 -3.369 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -7.651 0.986 -5.644 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -7.265 -0.689 -5.300 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -8.760 -1.369 -6.772 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -9.992 -0.419 -6.091 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -8.953 0.247 -7.258 1.00 0.00 H new ATOM 307 N ASN A 23 -9.051 0.873 -1.030 1.00 0.00 N ATOM 308 CA ASN A 23 -9.233 2.319 -0.963 1.00 0.00 C ATOM 309 C ASN A 23 -8.339 2.931 0.112 1.00 0.00 C ATOM 310 O ASN A 23 -7.641 3.915 -0.134 1.00 0.00 O ATOM 311 CB ASN A 23 -10.698 2.657 -0.677 1.00 0.00 C ATOM 312 CG ASN A 23 -11.632 2.129 -1.749 1.00 0.00 C ATOM 313 OD1 ASN A 23 -11.285 2.096 -2.930 1.00 0.00 O ATOM 314 ND2 ASN A 23 -12.826 1.714 -1.341 1.00 0.00 N ATOM 0 H ASN A 23 -9.920 0.338 -1.040 1.00 0.00 H new ATOM 0 HA ASN A 23 -8.951 2.741 -1.928 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -10.983 2.238 0.288 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -10.811 3.739 -0.601 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -13.498 1.350 -2.017 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -13.071 1.760 -0.352 1.00 0.00 H new ATOM 321 N CYS A 24 -8.366 2.341 1.302 1.00 0.00 N ATOM 322 CA CYS A 24 -7.559 2.828 2.415 1.00 0.00 C ATOM 323 C CYS A 24 -6.131 2.301 2.321 1.00 0.00 C ATOM 324 O CYS A 24 -5.176 3.001 2.663 1.00 0.00 O ATOM 325 CB CYS A 24 -8.184 2.409 3.747 1.00 0.00 C ATOM 326 SG CYS A 24 -8.330 0.620 3.963 1.00 0.00 S ATOM 0 H CYS A 24 -8.938 1.525 1.521 1.00 0.00 H new ATOM 0 HA CYS A 24 -7.530 3.916 2.363 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -7.584 2.815 4.561 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -9.175 2.856 3.828 1.00 0.00 H new ATOM 0 HG CYS A 24 -8.358 0.043 2.798 1.00 0.00 H new ATOM 332 N LEU A 25 -5.991 1.064 1.858 1.00 0.00 N ATOM 333 CA LEU A 25 -4.678 0.442 1.721 1.00 0.00 C ATOM 334 C LEU A 25 -3.633 1.466 1.288 1.00 0.00 C ATOM 335 O LEU A 25 -2.517 1.486 1.807 1.00 0.00 O ATOM 336 CB LEU A 25 -4.738 -0.702 0.708 1.00 0.00 C ATOM 337 CG LEU A 25 -3.395 -1.175 0.150 1.00 0.00 C ATOM 338 CD1 LEU A 25 -2.603 -1.913 1.218 1.00 0.00 C ATOM 339 CD2 LEU A 25 -3.607 -2.063 -1.068 1.00 0.00 C ATOM 0 H LEU A 25 -6.770 0.472 1.571 1.00 0.00 H new ATOM 0 HA LEU A 25 -4.388 0.044 2.693 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -5.233 -1.552 1.178 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -5.366 -0.389 -0.126 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.823 -0.300 -0.158 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -1.651 -2.242 0.802 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -2.420 -1.247 2.061 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -3.170 -2.780 1.557 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.641 -2.390 -1.452 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -4.199 -2.933 -0.785 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -4.133 -1.502 -1.840 1.00 0.00 H new ATOM 351 N LYS A 26 -4.004 2.315 0.337 1.00 0.00 N ATOM 352 CA LYS A 26 -3.101 3.345 -0.165 1.00 0.00 C ATOM 353 C LYS A 26 -2.303 3.970 0.975 1.00 0.00 C ATOM 354 O LYS A 26 -1.084 4.118 0.884 1.00 0.00 O ATOM 355 CB LYS A 26 -3.889 4.428 -0.904 1.00 0.00 C ATOM 356 CG LYS A 26 -3.024 5.564 -1.421 1.00 0.00 C ATOM 357 CD LYS A 26 -3.848 6.810 -1.699 1.00 0.00 C ATOM 358 CE LYS A 26 -4.224 7.528 -0.413 1.00 0.00 C ATOM 359 NZ LYS A 26 -5.061 8.732 -0.674 1.00 0.00 N ATOM 0 H LYS A 26 -4.924 2.311 -0.103 1.00 0.00 H new ATOM 0 HA LYS A 26 -2.404 2.875 -0.859 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -4.416 3.973 -1.743 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.646 4.835 -0.234 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -2.249 5.795 -0.690 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -2.517 5.250 -2.334 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -3.283 7.485 -2.342 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -4.753 6.536 -2.242 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -4.766 6.844 0.240 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -3.318 7.823 0.116 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -5.296 9.193 0.228 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -4.535 9.397 -1.276 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -5.937 8.448 -1.156 1.00 0.00 H new ATOM 373 N ARG A 27 -2.998 4.335 2.047 1.00 0.00 N ATOM 374 CA ARG A 27 -2.354 4.944 3.205 1.00 0.00 C ATOM 375 C ARG A 27 -1.125 4.145 3.627 1.00 0.00 C ATOM 376 O ARG A 27 -0.019 4.680 3.702 1.00 0.00 O ATOM 377 CB ARG A 27 -3.339 5.040 4.372 1.00 0.00 C ATOM 378 CG ARG A 27 -2.795 5.807 5.566 1.00 0.00 C ATOM 379 CD ARG A 27 -3.915 6.285 6.478 1.00 0.00 C ATOM 380 NE ARG A 27 -4.565 5.177 7.173 1.00 0.00 N ATOM 381 CZ ARG A 27 -4.054 4.580 8.244 1.00 0.00 C ATOM 382 NH1 ARG A 27 -2.893 4.983 8.740 1.00 0.00 N ATOM 383 NH2 ARG A 27 -4.706 3.579 8.821 1.00 0.00 N ATOM 0 H ARG A 27 -4.007 4.220 2.138 1.00 0.00 H new ATOM 0 HA ARG A 27 -2.035 5.948 2.925 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -4.253 5.523 4.026 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -3.611 4.034 4.691 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -2.113 5.170 6.129 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -2.217 6.663 5.218 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -3.513 6.986 7.210 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -4.655 6.828 5.890 1.00 0.00 H new ATOM 0 HE ARG A 27 -5.460 4.843 6.816 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -2.390 5.753 8.299 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -2.503 4.523 9.562 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -5.600 3.267 8.442 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -4.313 3.121 9.643 1.00 0.00 H new ATOM 397 N HIS A 28 -1.327 2.860 3.901 1.00 0.00 N ATOM 398 CA HIS A 28 -0.235 1.986 4.315 1.00 0.00 C ATOM 399 C HIS A 28 1.053 2.338 3.577 1.00 0.00 C ATOM 400 O HIS A 28 2.122 2.429 4.181 1.00 0.00 O ATOM 401 CB HIS A 28 -0.599 0.523 4.059 1.00 0.00 C ATOM 402 CG HIS A 28 0.579 -0.401 4.083 1.00 0.00 C ATOM 403 ND1 HIS A 28 1.081 -0.951 5.244 1.00 0.00 N ATOM 404 CD2 HIS A 28 1.355 -0.873 3.079 1.00 0.00 C ATOM 405 CE1 HIS A 28 2.116 -1.719 4.953 1.00 0.00 C ATOM 406 NE2 HIS A 28 2.302 -1.689 3.646 1.00 0.00 N ATOM 0 H HIS A 28 -2.236 2.401 3.844 1.00 0.00 H new ATOM 0 HA HIS A 28 -0.072 2.131 5.383 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -1.319 0.200 4.811 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -1.092 0.444 3.090 1.00 0.00 H new ATOM 0 HD2 HIS A 28 1.249 -0.649 2.028 1.00 0.00 H new ATOM 0 HE1 HIS A 28 2.709 -2.276 5.663 1.00 0.00 H new ATOM 0 HE2 HIS A 28 3.031 -2.191 3.140 1.00 0.00 H new ATOM 414 N VAL A 29 0.944 2.534 2.267 1.00 0.00 N ATOM 415 CA VAL A 29 2.099 2.877 1.446 1.00 0.00 C ATOM 416 C VAL A 29 2.549 4.311 1.701 1.00 0.00 C ATOM 417 O VAL A 29 3.744 4.607 1.698 1.00 0.00 O ATOM 418 CB VAL A 29 1.793 2.706 -0.054 1.00 0.00 C ATOM 419 CG1 VAL A 29 2.998 3.100 -0.893 1.00 0.00 C ATOM 420 CG2 VAL A 29 1.371 1.274 -0.351 1.00 0.00 C ATOM 0 H VAL A 29 0.067 2.461 1.751 1.00 0.00 H new ATOM 0 HA VAL A 29 2.900 2.193 1.726 1.00 0.00 H new ATOM 0 HB VAL A 29 0.967 3.366 -0.316 1.00 0.00 H new ATOM 0 HG11 VAL A 29 2.763 2.973 -1.950 1.00 0.00 H new ATOM 0 HG12 VAL A 29 3.250 4.143 -0.701 1.00 0.00 H new ATOM 0 HG13 VAL A 29 3.846 2.467 -0.631 1.00 0.00 H new ATOM 0 HG21 VAL A 29 1.159 1.171 -1.415 1.00 0.00 H new ATOM 0 HG22 VAL A 29 2.175 0.593 -0.074 1.00 0.00 H new ATOM 0 HG23 VAL A 29 0.476 1.032 0.223 1.00 0.00 H new ATOM 430 N ILE A 30 1.584 5.197 1.923 1.00 0.00 N ATOM 431 CA ILE A 30 1.880 6.601 2.181 1.00 0.00 C ATOM 432 C ILE A 30 2.756 6.758 3.420 1.00 0.00 C ATOM 433 O ILE A 30 3.669 7.583 3.445 1.00 0.00 O ATOM 434 CB ILE A 30 0.592 7.423 2.370 1.00 0.00 C ATOM 435 CG1 ILE A 30 -0.315 7.278 1.146 1.00 0.00 C ATOM 436 CG2 ILE A 30 0.929 8.886 2.615 1.00 0.00 C ATOM 437 CD1 ILE A 30 0.247 7.920 -0.103 1.00 0.00 C ATOM 0 H ILE A 30 0.590 4.967 1.929 1.00 0.00 H new ATOM 0 HA ILE A 30 2.415 6.976 1.309 1.00 0.00 H new ATOM 0 HB ILE A 30 0.059 7.042 3.241 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -0.486 6.219 0.954 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -1.285 7.723 1.368 1.00 0.00 H new ATOM 0 HG21 ILE A 30 0.008 9.454 2.747 1.00 0.00 H new ATOM 0 HG22 ILE A 30 1.541 8.973 3.513 1.00 0.00 H new ATOM 0 HG23 ILE A 30 1.480 9.280 1.761 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -0.449 7.778 -0.930 1.00 0.00 H new ATOM 0 HD12 ILE A 30 0.392 8.986 0.070 1.00 0.00 H new ATOM 0 HD13 ILE A 30 1.203 7.459 -0.350 1.00 0.00 H new ATOM 449 N GLN A 31 2.472 5.960 4.444 1.00 0.00 N ATOM 450 CA GLN A 31 3.235 6.011 5.686 1.00 0.00 C ATOM 451 C GLN A 31 4.407 5.037 5.644 1.00 0.00 C ATOM 452 O GLN A 31 5.568 5.446 5.607 1.00 0.00 O ATOM 453 CB GLN A 31 2.331 5.689 6.878 1.00 0.00 C ATOM 454 CG GLN A 31 1.207 6.693 7.077 1.00 0.00 C ATOM 455 CD GLN A 31 0.290 6.322 8.226 1.00 0.00 C ATOM 456 OE1 GLN A 31 -0.045 5.152 8.415 1.00 0.00 O ATOM 457 NE2 GLN A 31 -0.121 7.319 9.001 1.00 0.00 N ATOM 0 H GLN A 31 1.720 5.271 4.439 1.00 0.00 H new ATOM 0 HA GLN A 31 3.629 7.021 5.800 1.00 0.00 H new ATOM 0 HB2 GLN A 31 1.901 4.697 6.740 1.00 0.00 H new ATOM 0 HB3 GLN A 31 2.937 5.650 7.783 1.00 0.00 H new ATOM 0 HG2 GLN A 31 1.634 7.679 7.262 1.00 0.00 H new ATOM 0 HG3 GLN A 31 0.623 6.765 6.160 1.00 0.00 H new ATOM 0 HE21 GLN A 31 0.182 8.274 8.807 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -0.739 7.130 9.790 1.00 0.00 H new ATOM 466 N LYS A 32 4.097 3.745 5.651 1.00 0.00 N ATOM 467 CA LYS A 32 5.124 2.710 5.613 1.00 0.00 C ATOM 468 C LYS A 32 6.120 2.974 4.488 1.00 0.00 C ATOM 469 O LYS A 32 7.304 2.658 4.607 1.00 0.00 O ATOM 470 CB LYS A 32 4.483 1.333 5.429 1.00 0.00 C ATOM 471 CG LYS A 32 3.463 0.989 6.500 1.00 0.00 C ATOM 472 CD LYS A 32 4.134 0.659 7.823 1.00 0.00 C ATOM 473 CE LYS A 32 3.202 0.913 8.999 1.00 0.00 C ATOM 474 NZ LYS A 32 3.910 0.790 10.303 1.00 0.00 N ATOM 0 H LYS A 32 3.142 3.389 5.683 1.00 0.00 H new ATOM 0 HA LYS A 32 5.660 2.730 6.562 1.00 0.00 H new ATOM 0 HB2 LYS A 32 4.000 1.294 4.453 1.00 0.00 H new ATOM 0 HB3 LYS A 32 5.266 0.574 5.428 1.00 0.00 H new ATOM 0 HG2 LYS A 32 2.780 1.828 6.636 1.00 0.00 H new ATOM 0 HG3 LYS A 32 2.863 0.140 6.173 1.00 0.00 H new ATOM 0 HD2 LYS A 32 4.446 -0.385 7.824 1.00 0.00 H new ATOM 0 HD3 LYS A 32 5.036 1.261 7.935 1.00 0.00 H new ATOM 0 HE2 LYS A 32 2.771 1.910 8.912 1.00 0.00 H new ATOM 0 HE3 LYS A 32 2.375 0.204 8.967 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 3.242 0.970 11.079 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 4.300 -0.170 10.397 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 4.684 1.484 10.345 1.00 0.00 H new ATOM 488 N HIS A 33 5.633 3.555 3.396 1.00 0.00 N ATOM 489 CA HIS A 33 6.481 3.863 2.250 1.00 0.00 C ATOM 490 C HIS A 33 6.293 5.311 1.808 1.00 0.00 C ATOM 491 O HIS A 33 5.519 6.058 2.408 1.00 0.00 O ATOM 492 CB HIS A 33 6.169 2.919 1.089 1.00 0.00 C ATOM 493 CG HIS A 33 5.951 1.499 1.514 1.00 0.00 C ATOM 494 ND1 HIS A 33 6.845 0.803 2.299 1.00 0.00 N ATOM 495 CD2 HIS A 33 4.931 0.645 1.259 1.00 0.00 C ATOM 496 CE1 HIS A 33 6.386 -0.418 2.508 1.00 0.00 C ATOM 497 NE2 HIS A 33 5.226 -0.539 1.888 1.00 0.00 N ATOM 0 H HIS A 33 4.655 3.822 3.281 1.00 0.00 H new ATOM 0 HA HIS A 33 7.519 3.725 2.551 1.00 0.00 H new ATOM 0 HB2 HIS A 33 5.279 3.275 0.571 1.00 0.00 H new ATOM 0 HB3 HIS A 33 6.990 2.953 0.373 1.00 0.00 H new ATOM 0 HD2 HIS A 33 4.050 0.856 0.671 1.00 0.00 H new ATOM 0 HE1 HIS A 33 6.876 -1.187 3.087 1.00 0.00 H new ATOM 0 HE2 HIS A 33 4.644 -1.376 1.878 1.00 0.00 H new