USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 195 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 12 CYS SG : rot -159:sc= -0.0586 USER MOD Set 1.2: A 14 THR OG1 : rot 90:sc= 1.43 USER MOD Set 1.3: A 17 CYS SG : rot 70:sc=-0.00564 USER MOD Set 1.4: A 30 HIS : no HD1:sc= -0.479 K(o=0.25,f=-3.2!) USER MOD Set 1.5: A 34 HIS : no HE2:sc= -0.646 K(o=0.25,f=2.2) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 TYR OH : rot -48:sc= 0.21 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= -0.964 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 GLN : amide:sc= -0.0165 K(o=-0.016,f=-0.86) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 104 N LEU A 10 -3.959 -7.248 -3.357 1.00 0.00 N ATOM 105 CA LEU A 10 -2.911 -6.571 -4.114 1.00 0.00 C ATOM 106 C LEU A 10 -1.622 -6.487 -3.303 1.00 0.00 C ATOM 107 O LEU A 10 -1.569 -5.826 -2.266 1.00 0.00 O ATOM 108 CB LEU A 10 -3.369 -5.167 -4.512 1.00 0.00 C ATOM 109 CG LEU A 10 -4.595 -5.093 -5.423 1.00 0.00 C ATOM 110 CD1 LEU A 10 -5.160 -3.682 -5.444 1.00 0.00 C ATOM 111 CD2 LEU A 10 -4.241 -5.550 -6.831 1.00 0.00 C ATOM 0 HA LEU A 10 -2.714 -7.152 -5.015 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.583 -4.605 -3.603 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.540 -4.664 -5.010 1.00 0.00 H new ATOM 0 HG LEU A 10 -5.359 -5.762 -5.027 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -6.032 -3.649 -6.097 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -5.452 -3.392 -4.435 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.402 -2.992 -5.815 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.125 -5.491 -7.466 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -3.460 -4.907 -7.236 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.884 -6.580 -6.800 1.00 0.00 H new ATOM 123 N LYS A 11 -0.582 -7.160 -3.784 1.00 0.00 N ATOM 124 CA LYS A 11 0.710 -7.160 -3.107 1.00 0.00 C ATOM 125 C LYS A 11 1.522 -5.926 -3.486 1.00 0.00 C ATOM 126 O LYS A 11 1.903 -5.752 -4.644 1.00 0.00 O ATOM 127 CB LYS A 11 1.493 -8.427 -3.458 1.00 0.00 C ATOM 128 CG LYS A 11 0.988 -9.670 -2.746 1.00 0.00 C ATOM 129 CD LYS A 11 1.654 -10.927 -3.280 1.00 0.00 C ATOM 130 CE LYS A 11 1.608 -12.057 -2.262 1.00 0.00 C ATOM 131 NZ LYS A 11 0.212 -12.493 -1.980 1.00 0.00 N ATOM 0 H LYS A 11 -0.609 -7.713 -4.641 1.00 0.00 H new ATOM 0 HA LYS A 11 0.529 -7.139 -2.032 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.442 -8.589 -4.535 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.543 -8.276 -3.208 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.180 -9.581 -1.677 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.092 -9.748 -2.870 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.157 -11.242 -4.198 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.691 -10.710 -3.538 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.185 -12.904 -2.633 1.00 0.00 H new ATOM 0 HE3 LYS A 11 2.081 -11.731 -1.336 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 0.223 -13.264 -1.282 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.332 -11.692 -1.602 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.231 -12.828 -2.859 1.00 0.00 H new ATOM 145 N CYS A 12 1.787 -5.072 -2.503 1.00 0.00 N ATOM 146 CA CYS A 12 2.555 -3.855 -2.733 1.00 0.00 C ATOM 147 C CYS A 12 3.703 -4.111 -3.705 1.00 0.00 C ATOM 148 O CYS A 12 4.411 -5.115 -3.617 1.00 0.00 O ATOM 149 CB CYS A 12 3.104 -3.316 -1.410 1.00 0.00 C ATOM 150 SG CYS A 12 4.137 -1.825 -1.585 1.00 0.00 S ATOM 0 H CYS A 12 1.481 -5.201 -1.539 1.00 0.00 H new ATOM 0 HA CYS A 12 1.889 -3.113 -3.172 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.268 -3.090 -0.747 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.691 -4.097 -0.928 1.00 0.00 H new ATOM 0 HG CYS A 12 4.900 -1.701 -0.540 1.00 0.00 H new ATOM 155 N PRO A 13 3.893 -3.183 -4.655 1.00 0.00 N ATOM 156 CA PRO A 13 4.953 -3.286 -5.661 1.00 0.00 C ATOM 157 C PRO A 13 6.342 -3.097 -5.061 1.00 0.00 C ATOM 158 O PRO A 13 7.329 -3.627 -5.573 1.00 0.00 O ATOM 159 CB PRO A 13 4.631 -2.148 -6.633 1.00 0.00 C ATOM 160 CG PRO A 13 3.870 -1.159 -5.820 1.00 0.00 C ATOM 161 CD PRO A 13 3.086 -1.962 -4.819 1.00 0.00 C ATOM 0 HA PRO A 13 4.977 -4.270 -6.128 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.540 -1.708 -7.042 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.041 -2.504 -7.478 1.00 0.00 H new ATOM 0 HG2 PRO A 13 4.544 -0.463 -5.320 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.207 -0.565 -6.449 1.00 0.00 H new ATOM 0 HD2 PRO A 13 2.970 -1.427 -3.876 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.083 -2.188 -5.182 1.00 0.00 H new ATOM 169 N THR A 14 6.413 -2.338 -3.972 1.00 0.00 N ATOM 170 CA THR A 14 7.681 -2.078 -3.303 1.00 0.00 C ATOM 171 C THR A 14 8.408 -3.378 -2.977 1.00 0.00 C ATOM 172 O THR A 14 7.813 -4.316 -2.446 1.00 0.00 O ATOM 173 CB THR A 14 7.477 -1.278 -2.002 1.00 0.00 C ATOM 174 OG1 THR A 14 6.612 -0.162 -2.244 1.00 0.00 O ATOM 175 CG2 THR A 14 8.808 -0.786 -1.455 1.00 0.00 C ATOM 0 H THR A 14 5.606 -1.892 -3.535 1.00 0.00 H new ATOM 0 HA THR A 14 8.286 -1.489 -3.992 1.00 0.00 H new ATOM 0 HB THR A 14 7.021 -1.937 -1.263 1.00 0.00 H new ATOM 0 HG1 THR A 14 5.681 -0.432 -2.097 1.00 0.00 H new ATOM 0 HG21 THR A 14 8.639 -0.224 -0.537 1.00 0.00 H new ATOM 0 HG22 THR A 14 9.453 -1.639 -1.245 1.00 0.00 H new ATOM 0 HG23 THR A 14 9.288 -0.141 -2.191 1.00 0.00 H new ATOM 183 N ASP A 15 9.696 -3.427 -3.297 1.00 0.00 N ATOM 184 CA ASP A 15 10.504 -4.612 -3.037 1.00 0.00 C ATOM 185 C ASP A 15 10.653 -4.850 -1.538 1.00 0.00 C ATOM 186 O ASP A 15 10.828 -3.909 -0.764 1.00 0.00 O ATOM 187 CB ASP A 15 11.883 -4.467 -3.682 1.00 0.00 C ATOM 188 CG ASP A 15 12.446 -3.066 -3.537 1.00 0.00 C ATOM 189 OD1 ASP A 15 12.156 -2.414 -2.513 1.00 0.00 O ATOM 190 OD2 ASP A 15 13.175 -2.622 -4.449 1.00 0.00 O ATOM 0 H ASP A 15 10.203 -2.659 -3.737 1.00 0.00 H new ATOM 0 HA ASP A 15 9.995 -5.471 -3.474 1.00 0.00 H new ATOM 0 HB2 ASP A 15 12.570 -5.180 -3.227 1.00 0.00 H new ATOM 0 HB3 ASP A 15 11.814 -4.720 -4.740 1.00 0.00 H new ATOM 195 N GLY A 16 10.581 -6.115 -1.134 1.00 0.00 N ATOM 196 CA GLY A 16 10.708 -6.453 0.272 1.00 0.00 C ATOM 197 C GLY A 16 9.416 -6.250 1.036 1.00 0.00 C ATOM 198 O GLY A 16 9.080 -7.035 1.923 1.00 0.00 O ATOM 0 H GLY A 16 10.437 -6.911 -1.755 1.00 0.00 H new ATOM 0 HA2 GLY A 16 11.022 -7.493 0.366 1.00 0.00 H new ATOM 0 HA3 GLY A 16 11.491 -5.842 0.720 1.00 0.00 H new ATOM 202 N CYS A 17 8.688 -5.191 0.695 1.00 0.00 N ATOM 203 CA CYS A 17 7.426 -4.885 1.356 1.00 0.00 C ATOM 204 C CYS A 17 6.429 -6.027 1.183 1.00 0.00 C ATOM 205 O CYS A 17 6.157 -6.463 0.064 1.00 0.00 O ATOM 206 CB CYS A 17 6.835 -3.588 0.798 1.00 0.00 C ATOM 207 SG CYS A 17 5.683 -2.748 1.931 1.00 0.00 S ATOM 0 H CYS A 17 8.952 -4.530 -0.036 1.00 0.00 H new ATOM 0 HA CYS A 17 7.624 -4.758 2.420 1.00 0.00 H new ATOM 0 HB2 CYS A 17 7.649 -2.906 0.554 1.00 0.00 H new ATOM 0 HB3 CYS A 17 6.314 -3.810 -0.134 1.00 0.00 H new ATOM 0 HG CYS A 17 6.344 -2.258 2.937 1.00 0.00 H new ATOM 212 N ASP A 18 5.888 -6.507 2.297 1.00 0.00 N ATOM 213 CA ASP A 18 4.920 -7.597 2.269 1.00 0.00 C ATOM 214 C ASP A 18 3.530 -7.100 2.652 1.00 0.00 C ATOM 215 O ASP A 18 2.788 -7.782 3.359 1.00 0.00 O ATOM 216 CB ASP A 18 5.354 -8.716 3.218 1.00 0.00 C ATOM 217 CG ASP A 18 6.721 -9.272 2.871 1.00 0.00 C ATOM 218 OD1 ASP A 18 6.976 -9.518 1.673 1.00 0.00 O ATOM 219 OD2 ASP A 18 7.537 -9.460 3.797 1.00 0.00 O ATOM 0 H ASP A 18 6.103 -6.158 3.231 1.00 0.00 H new ATOM 0 HA ASP A 18 4.879 -7.988 1.252 1.00 0.00 H new ATOM 0 HB2 ASP A 18 5.368 -8.337 4.240 1.00 0.00 H new ATOM 0 HB3 ASP A 18 4.619 -9.520 3.187 1.00 0.00 H new ATOM 224 N TYR A 19 3.184 -5.907 2.180 1.00 0.00 N ATOM 225 CA TYR A 19 1.884 -5.317 2.475 1.00 0.00 C ATOM 226 C TYR A 19 0.880 -5.630 1.370 1.00 0.00 C ATOM 227 O TYR A 19 1.133 -5.369 0.194 1.00 0.00 O ATOM 228 CB TYR A 19 2.015 -3.802 2.647 1.00 0.00 C ATOM 229 CG TYR A 19 0.687 -3.088 2.761 1.00 0.00 C ATOM 230 CD1 TYR A 19 -0.073 -2.808 1.632 1.00 0.00 C ATOM 231 CD2 TYR A 19 0.192 -2.695 3.998 1.00 0.00 C ATOM 232 CE1 TYR A 19 -1.286 -2.155 1.732 1.00 0.00 C ATOM 233 CE2 TYR A 19 -1.021 -2.043 4.108 1.00 0.00 C ATOM 234 CZ TYR A 19 -1.756 -1.775 2.972 1.00 0.00 C ATOM 235 OH TYR A 19 -2.965 -1.126 3.075 1.00 0.00 O ATOM 0 H TYR A 19 3.786 -5.330 1.592 1.00 0.00 H new ATOM 0 HA TYR A 19 1.519 -5.751 3.406 1.00 0.00 H new ATOM 0 HB2 TYR A 19 2.606 -3.596 3.539 1.00 0.00 H new ATOM 0 HB3 TYR A 19 2.565 -3.395 1.799 1.00 0.00 H new ATOM 0 HD1 TYR A 19 0.291 -3.106 0.660 1.00 0.00 H new ATOM 0 HD2 TYR A 19 0.765 -2.903 4.889 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -1.863 -1.943 0.844 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -1.392 -1.745 5.078 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.002 -0.397 2.421 1.00 0.00 H new ATOM 245 N SER A 20 -0.262 -6.189 1.758 1.00 0.00 N ATOM 246 CA SER A 20 -1.304 -6.541 0.801 1.00 0.00 C ATOM 247 C SER A 20 -2.675 -6.099 1.304 1.00 0.00 C ATOM 248 O SER A 20 -2.934 -6.085 2.508 1.00 0.00 O ATOM 249 CB SER A 20 -1.305 -8.050 0.547 1.00 0.00 C ATOM 250 OG SER A 20 -1.282 -8.772 1.766 1.00 0.00 O ATOM 0 H SER A 20 -0.489 -6.408 2.728 1.00 0.00 H new ATOM 0 HA SER A 20 -1.094 -6.022 -0.134 1.00 0.00 H new ATOM 0 HB2 SER A 20 -2.191 -8.325 -0.026 1.00 0.00 H new ATOM 0 HB3 SER A 20 -0.439 -8.321 -0.056 1.00 0.00 H new ATOM 0 HG SER A 20 -1.285 -9.734 1.577 1.00 0.00 H new ATOM 256 N THR A 21 -3.551 -5.736 0.372 1.00 0.00 N ATOM 257 CA THR A 21 -4.895 -5.291 0.718 1.00 0.00 C ATOM 258 C THR A 21 -5.834 -5.395 -0.478 1.00 0.00 C ATOM 259 O THR A 21 -5.464 -5.105 -1.616 1.00 0.00 O ATOM 260 CB THR A 21 -4.892 -3.838 1.229 1.00 0.00 C ATOM 261 OG1 THR A 21 -6.123 -3.552 1.902 1.00 0.00 O ATOM 262 CG2 THR A 21 -4.697 -2.861 0.080 1.00 0.00 C ATOM 0 H THR A 21 -3.353 -5.742 -0.629 1.00 0.00 H new ATOM 0 HA THR A 21 -5.250 -5.947 1.513 1.00 0.00 H new ATOM 0 HB THR A 21 -4.063 -3.724 1.927 1.00 0.00 H new ATOM 0 HG1 THR A 21 -6.112 -2.627 2.225 1.00 0.00 H new ATOM 0 HG21 THR A 21 -4.698 -1.841 0.465 1.00 0.00 H new ATOM 0 HG22 THR A 21 -3.745 -3.062 -0.411 1.00 0.00 H new ATOM 0 HG23 THR A 21 -5.508 -2.978 -0.639 1.00 0.00 H new ATOM 270 N PRO A 22 -7.081 -5.818 -0.218 1.00 0.00 N ATOM 271 CA PRO A 22 -8.099 -5.968 -1.261 1.00 0.00 C ATOM 272 C PRO A 22 -8.565 -4.626 -1.815 1.00 0.00 C ATOM 273 O PRO A 22 -8.973 -4.528 -2.972 1.00 0.00 O ATOM 274 CB PRO A 22 -9.247 -6.675 -0.537 1.00 0.00 C ATOM 275 CG PRO A 22 -9.074 -6.309 0.896 1.00 0.00 C ATOM 276 CD PRO A 22 -7.591 -6.181 1.114 1.00 0.00 C ATOM 0 HA PRO A 22 -7.720 -6.515 -2.124 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -10.215 -6.347 -0.915 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -9.199 -7.755 -0.678 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -9.584 -5.373 1.124 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -9.500 -7.072 1.548 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -7.358 -5.417 1.855 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -7.155 -7.114 1.471 1.00 0.00 H new ATOM 284 N ASP A 23 -8.501 -3.593 -0.981 1.00 0.00 N ATOM 285 CA ASP A 23 -8.915 -2.255 -1.388 1.00 0.00 C ATOM 286 C ASP A 23 -7.834 -1.584 -2.229 1.00 0.00 C ATOM 287 O ASP A 23 -6.715 -1.367 -1.763 1.00 0.00 O ATOM 288 CB ASP A 23 -9.228 -1.400 -0.159 1.00 0.00 C ATOM 289 CG ASP A 23 -10.670 -1.535 0.289 1.00 0.00 C ATOM 290 OD1 ASP A 23 -11.573 -1.205 -0.509 1.00 0.00 O ATOM 291 OD2 ASP A 23 -10.896 -1.971 1.437 1.00 0.00 O ATOM 0 H ASP A 23 -8.167 -3.657 -0.020 1.00 0.00 H new ATOM 0 HA ASP A 23 -9.816 -2.348 -1.995 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -8.568 -1.689 0.659 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -9.017 -0.355 -0.384 1.00 0.00 H new ATOM 296 N LYS A 24 -8.175 -1.258 -3.471 1.00 0.00 N ATOM 297 CA LYS A 24 -7.234 -0.611 -4.378 1.00 0.00 C ATOM 298 C LYS A 24 -6.805 0.749 -3.837 1.00 0.00 C ATOM 299 O LYS A 24 -5.693 1.208 -4.099 1.00 0.00 O ATOM 300 CB LYS A 24 -7.863 -0.446 -5.764 1.00 0.00 C ATOM 301 CG LYS A 24 -9.123 0.402 -5.763 1.00 0.00 C ATOM 302 CD LYS A 24 -9.533 0.794 -7.172 1.00 0.00 C ATOM 303 CE LYS A 24 -10.861 1.535 -7.181 1.00 0.00 C ATOM 304 NZ LYS A 24 -12.018 0.600 -7.123 1.00 0.00 N ATOM 0 H LYS A 24 -9.096 -1.431 -3.873 1.00 0.00 H new ATOM 0 HA LYS A 24 -6.351 -1.245 -4.459 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -7.132 0.006 -6.434 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -8.098 -1.431 -6.167 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -9.934 -0.150 -5.288 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -8.957 1.300 -5.168 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -8.761 1.423 -7.615 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -9.610 -0.100 -7.791 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -10.902 2.217 -6.332 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -10.931 2.144 -8.082 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -12.904 1.144 -7.131 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -11.993 -0.034 -7.947 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -11.966 0.036 -6.251 1.00 0.00 H new ATOM 318 N TYR A 25 -7.692 1.387 -3.082 1.00 0.00 N ATOM 319 CA TYR A 25 -7.404 2.695 -2.506 1.00 0.00 C ATOM 320 C TYR A 25 -6.546 2.561 -1.251 1.00 0.00 C ATOM 321 O TYR A 25 -5.679 3.394 -0.985 1.00 0.00 O ATOM 322 CB TYR A 25 -8.705 3.426 -2.171 1.00 0.00 C ATOM 323 CG TYR A 25 -9.448 3.928 -3.388 1.00 0.00 C ATOM 324 CD1 TYR A 25 -8.797 4.666 -4.368 1.00 0.00 C ATOM 325 CD2 TYR A 25 -10.802 3.663 -3.559 1.00 0.00 C ATOM 326 CE1 TYR A 25 -9.472 5.128 -5.482 1.00 0.00 C ATOM 327 CE2 TYR A 25 -11.484 4.120 -4.670 1.00 0.00 C ATOM 328 CZ TYR A 25 -10.815 4.852 -5.628 1.00 0.00 C ATOM 329 OH TYR A 25 -11.491 5.308 -6.736 1.00 0.00 O ATOM 0 H TYR A 25 -8.616 1.020 -2.855 1.00 0.00 H new ATOM 0 HA TYR A 25 -6.849 3.274 -3.244 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -9.355 2.755 -1.610 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -8.480 4.270 -1.519 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -7.745 4.883 -4.258 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -11.330 3.090 -2.811 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -8.951 5.702 -6.234 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -12.536 3.905 -4.788 1.00 0.00 H new ATOM 0 HH TYR A 25 -12.428 5.027 -6.686 1.00 0.00 H new ATOM 339 N LYS A 26 -6.793 1.505 -0.484 1.00 0.00 N ATOM 340 CA LYS A 26 -6.044 1.257 0.743 1.00 0.00 C ATOM 341 C LYS A 26 -4.570 1.011 0.439 1.00 0.00 C ATOM 342 O LYS A 26 -3.701 1.281 1.269 1.00 0.00 O ATOM 343 CB LYS A 26 -6.630 0.056 1.489 1.00 0.00 C ATOM 344 CG LYS A 26 -8.004 0.319 2.080 1.00 0.00 C ATOM 345 CD LYS A 26 -7.930 1.276 3.258 1.00 0.00 C ATOM 346 CE LYS A 26 -7.295 0.616 4.473 1.00 0.00 C ATOM 347 NZ LYS A 26 -7.256 1.534 5.645 1.00 0.00 N ATOM 0 H LYS A 26 -7.507 0.806 -0.690 1.00 0.00 H new ATOM 0 HA LYS A 26 -6.124 2.142 1.374 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.694 -0.790 0.805 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.948 -0.232 2.289 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -8.658 0.734 1.313 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -8.449 -0.622 2.402 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -7.352 2.156 2.977 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -8.932 1.620 3.512 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -7.856 -0.282 4.733 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -6.282 0.299 4.226 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -6.816 1.048 6.452 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -6.700 2.379 5.405 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -8.225 1.817 5.897 1.00 0.00 H new ATOM 361 N LEU A 27 -4.294 0.499 -0.756 1.00 0.00 N ATOM 362 CA LEU A 27 -2.924 0.219 -1.170 1.00 0.00 C ATOM 363 C LEU A 27 -2.224 1.491 -1.637 1.00 0.00 C ATOM 364 O LEU A 27 -1.200 1.887 -1.082 1.00 0.00 O ATOM 365 CB LEU A 27 -2.912 -0.824 -2.289 1.00 0.00 C ATOM 366 CG LEU A 27 -1.535 -1.225 -2.818 1.00 0.00 C ATOM 367 CD1 LEU A 27 -0.728 -1.922 -1.734 1.00 0.00 C ATOM 368 CD2 LEU A 27 -1.673 -2.121 -4.041 1.00 0.00 C ATOM 0 H LEU A 27 -5.001 0.270 -1.455 1.00 0.00 H new ATOM 0 HA LEU A 27 -2.384 -0.174 -0.309 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -3.416 -1.721 -1.928 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -3.502 -0.441 -3.122 1.00 0.00 H new ATOM 0 HG LEU A 27 -1.004 -0.320 -3.113 1.00 0.00 H new ATOM 0 HD11 LEU A 27 0.249 -2.200 -2.130 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -0.598 -1.248 -0.887 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -1.255 -2.818 -1.407 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -0.683 -2.396 -4.404 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -2.224 -3.022 -3.772 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -2.211 -1.587 -4.824 1.00 0.00 H new ATOM 380 N GLN A 28 -2.786 2.127 -2.660 1.00 0.00 N ATOM 381 CA GLN A 28 -2.217 3.356 -3.200 1.00 0.00 C ATOM 382 C GLN A 28 -1.767 4.287 -2.079 1.00 0.00 C ATOM 383 O GLN A 28 -0.721 4.928 -2.173 1.00 0.00 O ATOM 384 CB GLN A 28 -3.237 4.067 -4.091 1.00 0.00 C ATOM 385 CG GLN A 28 -4.116 5.055 -3.341 1.00 0.00 C ATOM 386 CD GLN A 28 -5.098 5.768 -4.249 1.00 0.00 C ATOM 387 OE1 GLN A 28 -5.065 5.606 -5.469 1.00 0.00 O ATOM 388 NE2 GLN A 28 -5.981 6.564 -3.657 1.00 0.00 N ATOM 0 H GLN A 28 -3.634 1.812 -3.131 1.00 0.00 H new ATOM 0 HA GLN A 28 -1.345 3.090 -3.798 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -2.708 4.594 -4.885 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -3.871 3.321 -4.570 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -4.665 4.528 -2.561 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -3.485 5.792 -2.844 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -5.973 6.669 -2.642 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -6.667 7.070 -4.217 1.00 0.00 H new ATOM 397 N ALA A 29 -2.566 4.357 -1.019 1.00 0.00 N ATOM 398 CA ALA A 29 -2.249 5.208 0.121 1.00 0.00 C ATOM 399 C ALA A 29 -1.061 4.658 0.904 1.00 0.00 C ATOM 400 O ALA A 29 -0.265 5.417 1.457 1.00 0.00 O ATOM 401 CB ALA A 29 -3.462 5.347 1.029 1.00 0.00 C ATOM 0 H ALA A 29 -3.437 3.835 -0.926 1.00 0.00 H new ATOM 0 HA ALA A 29 -1.977 6.193 -0.258 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -3.211 5.985 1.876 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -4.285 5.792 0.471 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -3.760 4.363 1.391 1.00 0.00 H new ATOM 407 N HIS A 30 -0.947 3.334 0.946 1.00 0.00 N ATOM 408 CA HIS A 30 0.144 2.683 1.661 1.00 0.00 C ATOM 409 C HIS A 30 1.480 2.949 0.973 1.00 0.00 C ATOM 410 O HIS A 30 2.498 3.162 1.633 1.00 0.00 O ATOM 411 CB HIS A 30 -0.104 1.177 1.752 1.00 0.00 C ATOM 412 CG HIS A 30 1.143 0.376 1.967 1.00 0.00 C ATOM 413 ND1 HIS A 30 1.665 0.117 3.216 1.00 0.00 N ATOM 414 CD2 HIS A 30 1.971 -0.226 1.082 1.00 0.00 C ATOM 415 CE1 HIS A 30 2.762 -0.609 3.090 1.00 0.00 C ATOM 416 NE2 HIS A 30 2.970 -0.831 1.805 1.00 0.00 N ATOM 0 H HIS A 30 -1.597 2.692 0.493 1.00 0.00 H new ATOM 0 HA HIS A 30 0.184 3.099 2.668 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -0.798 0.980 2.569 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -0.588 0.841 0.835 1.00 0.00 H new ATOM 0 HD2 HIS A 30 1.866 -0.230 0.007 1.00 0.00 H new ATOM 0 HE1 HIS A 30 3.383 -0.961 3.900 1.00 0.00 H new ATOM 0 HE2 HIS A 30 3.746 -1.365 1.413 1.00 0.00 H new ATOM 424 N LEU A 31 1.468 2.936 -0.355 1.00 0.00 N ATOM 425 CA LEU A 31 2.679 3.175 -1.133 1.00 0.00 C ATOM 426 C LEU A 31 3.335 4.491 -0.728 1.00 0.00 C ATOM 427 O LEU A 31 4.531 4.692 -0.940 1.00 0.00 O ATOM 428 CB LEU A 31 2.353 3.194 -2.627 1.00 0.00 C ATOM 429 CG LEU A 31 1.559 1.999 -3.156 1.00 0.00 C ATOM 430 CD1 LEU A 31 1.216 2.193 -4.625 1.00 0.00 C ATOM 431 CD2 LEU A 31 2.340 0.708 -2.955 1.00 0.00 C ATOM 0 H LEU A 31 0.634 2.763 -0.916 1.00 0.00 H new ATOM 0 HA LEU A 31 3.378 2.364 -0.930 1.00 0.00 H new ATOM 0 HB2 LEU A 31 1.792 4.103 -2.844 1.00 0.00 H new ATOM 0 HB3 LEU A 31 3.289 3.257 -3.182 1.00 0.00 H new ATOM 0 HG LEU A 31 0.628 1.929 -2.593 1.00 0.00 H new ATOM 0 HD11 LEU A 31 0.651 1.332 -4.983 1.00 0.00 H new ATOM 0 HD12 LEU A 31 0.616 3.095 -4.742 1.00 0.00 H new ATOM 0 HD13 LEU A 31 2.135 2.290 -5.203 1.00 0.00 H new ATOM 0 HD21 LEU A 31 1.760 -0.132 -3.337 1.00 0.00 H new ATOM 0 HD22 LEU A 31 3.287 0.768 -3.491 1.00 0.00 H new ATOM 0 HD23 LEU A 31 2.533 0.561 -1.892 1.00 0.00 H new ATOM 443 N LYS A 32 2.546 5.384 -0.140 1.00 0.00 N ATOM 444 CA LYS A 32 3.049 6.680 0.299 1.00 0.00 C ATOM 445 C LYS A 32 3.890 6.536 1.563 1.00 0.00 C ATOM 446 O LYS A 32 4.854 7.275 1.767 1.00 0.00 O ATOM 447 CB LYS A 32 1.887 7.642 0.553 1.00 0.00 C ATOM 448 CG LYS A 32 1.056 7.932 -0.685 1.00 0.00 C ATOM 449 CD LYS A 32 -0.318 8.470 -0.321 1.00 0.00 C ATOM 450 CE LYS A 32 -0.277 9.966 -0.051 1.00 0.00 C ATOM 451 NZ LYS A 32 -1.638 10.527 0.171 1.00 0.00 N ATOM 0 H LYS A 32 1.554 5.233 0.044 1.00 0.00 H new ATOM 0 HA LYS A 32 3.680 7.084 -0.492 1.00 0.00 H new ATOM 0 HB2 LYS A 32 1.241 7.222 1.324 1.00 0.00 H new ATOM 0 HB3 LYS A 32 2.282 8.580 0.944 1.00 0.00 H new ATOM 0 HG2 LYS A 32 1.577 8.656 -1.312 1.00 0.00 H new ATOM 0 HG3 LYS A 32 0.947 7.021 -1.273 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -1.017 8.265 -1.132 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -0.692 7.950 0.561 1.00 0.00 H new ATOM 0 HE2 LYS A 32 0.343 10.160 0.824 1.00 0.00 H new ATOM 0 HE3 LYS A 32 0.192 10.474 -0.893 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -1.567 11.549 0.352 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -2.223 10.364 -0.674 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -2.076 10.060 0.990 1.00 0.00 H new ATOM 465 N VAL A 33 3.520 5.580 2.410 1.00 0.00 N ATOM 466 CA VAL A 33 4.242 5.339 3.653 1.00 0.00 C ATOM 467 C VAL A 33 5.740 5.205 3.402 1.00 0.00 C ATOM 468 O VAL A 33 6.551 5.375 4.313 1.00 0.00 O ATOM 469 CB VAL A 33 3.736 4.066 4.358 1.00 0.00 C ATOM 470 CG1 VAL A 33 2.216 4.062 4.426 1.00 0.00 C ATOM 471 CG2 VAL A 33 4.249 2.823 3.646 1.00 0.00 C ATOM 0 H VAL A 33 2.724 4.960 2.257 1.00 0.00 H new ATOM 0 HA VAL A 33 4.060 6.200 4.296 1.00 0.00 H new ATOM 0 HB VAL A 33 4.122 4.058 5.377 1.00 0.00 H new ATOM 0 HG11 VAL A 33 1.877 3.155 4.927 1.00 0.00 H new ATOM 0 HG12 VAL A 33 1.874 4.934 4.983 1.00 0.00 H new ATOM 0 HG13 VAL A 33 1.807 4.093 3.416 1.00 0.00 H new ATOM 0 HG21 VAL A 33 3.882 1.933 4.157 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.894 2.822 2.615 1.00 0.00 H new ATOM 0 HG23 VAL A 33 5.339 2.823 3.654 1.00 0.00 H new ATOM 481 N HIS A 34 6.101 4.900 2.160 1.00 0.00 N ATOM 482 CA HIS A 34 7.503 4.745 1.787 1.00 0.00 C ATOM 483 C HIS A 34 8.130 6.095 1.455 1.00 0.00 C ATOM 484 O HIS A 34 8.959 6.610 2.207 1.00 0.00 O ATOM 485 CB HIS A 34 7.634 3.801 0.592 1.00 0.00 C ATOM 486 CG HIS A 34 6.925 2.494 0.780 1.00 0.00 C ATOM 487 ND1 HIS A 34 7.237 1.607 1.788 1.00 0.00 N ATOM 488 CD2 HIS A 34 5.913 1.928 0.082 1.00 0.00 C ATOM 489 CE1 HIS A 34 6.449 0.551 1.702 1.00 0.00 C ATOM 490 NE2 HIS A 34 5.636 0.720 0.674 1.00 0.00 N ATOM 0 H HIS A 34 5.443 4.755 1.395 1.00 0.00 H new ATOM 0 HA HIS A 34 8.034 4.317 2.638 1.00 0.00 H new ATOM 0 HB2 HIS A 34 7.239 4.295 -0.296 1.00 0.00 H new ATOM 0 HB3 HIS A 34 8.691 3.608 0.406 1.00 0.00 H new ATOM 0 HD1 HIS A 34 7.963 1.745 2.491 1.00 0.00 H new ATOM 0 HD2 HIS A 34 5.416 2.348 -0.780 1.00 0.00 H new ATOM 0 HE1 HIS A 34 6.466 -0.305 2.360 1.00 0.00 H new