USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 206 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 155:sc= 1.04 USER MOD Set 1.2: A 14 THR OG1 : rot 94:sc= 0.455 USER MOD Set 1.3: A 17 CYS SG : rot 156:sc= 0.61 USER MOD Set 1.4: A 30 HIS : no HE2:sc= 0.369 K(o=3,f=-3.4) USER MOD Set 1.5: A 34 HIS : no HE2:sc= 0.514 K(o=3,f=-2.4) USER MOD Single : A 11 LYS NZ :NH3+ 170:sc= 0.772 (180deg=0.656) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 150:sc= -0.0546 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+ -178:sc= 1.2 (180deg=1.18) USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=-0.35) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 87 N LEU A 9 -4.187 -5.584 -7.123 1.00 0.00 N ATOM 88 CA LEU A 9 -3.718 -4.820 -5.961 1.00 0.00 C ATOM 89 C LEU A 9 -2.886 -3.595 -6.376 1.00 0.00 C ATOM 90 O LEU A 9 -2.048 -3.668 -7.283 1.00 0.00 O ATOM 91 CB LEU A 9 -2.905 -5.726 -5.015 1.00 0.00 C ATOM 92 CG LEU A 9 -3.734 -6.565 -4.026 1.00 0.00 C ATOM 93 CD1 LEU A 9 -4.680 -7.565 -4.692 1.00 0.00 C ATOM 94 CD2 LEU A 9 -2.801 -7.338 -3.093 1.00 0.00 C ATOM 0 HA LEU A 9 -4.599 -4.453 -5.434 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.299 -6.402 -5.619 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -2.216 -5.102 -4.446 1.00 0.00 H new ATOM 0 HG LEU A 9 -4.351 -5.850 -3.481 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -5.226 -8.115 -3.926 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -5.386 -7.030 -5.328 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -4.103 -8.263 -5.298 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -3.393 -7.930 -2.395 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -2.165 -7.999 -3.681 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.179 -6.636 -2.537 1.00 0.00 H new ATOM 106 N LEU A 10 -3.080 -2.493 -5.650 1.00 0.00 N ATOM 107 CA LEU A 10 -2.252 -1.285 -5.695 1.00 0.00 C ATOM 108 C LEU A 10 -0.927 -1.556 -4.962 1.00 0.00 C ATOM 109 O LEU A 10 -0.884 -2.386 -4.050 1.00 0.00 O ATOM 110 CB LEU A 10 -3.005 -0.104 -5.051 1.00 0.00 C ATOM 111 CG LEU A 10 -4.445 0.128 -5.542 1.00 0.00 C ATOM 112 CD1 LEU A 10 -5.051 1.309 -4.784 1.00 0.00 C ATOM 113 CD2 LEU A 10 -4.509 0.427 -7.041 1.00 0.00 C ATOM 0 H LEU A 10 -3.851 -2.414 -4.986 1.00 0.00 H new ATOM 0 HA LEU A 10 -2.037 -1.022 -6.731 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.031 -0.261 -3.973 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.431 0.806 -5.227 1.00 0.00 H new ATOM 0 HG LEU A 10 -5.003 -0.790 -5.357 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -6.071 1.477 -5.128 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -5.060 1.090 -3.716 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.454 2.203 -4.966 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.546 0.583 -7.337 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -3.931 1.325 -7.258 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -4.095 -0.414 -7.598 1.00 0.00 H new ATOM 125 N LYS A 11 0.158 -0.875 -5.351 1.00 0.00 N ATOM 126 CA LYS A 11 1.529 -1.194 -4.911 1.00 0.00 C ATOM 127 C LYS A 11 2.307 0.049 -4.469 1.00 0.00 C ATOM 128 O LYS A 11 2.146 1.125 -5.051 1.00 0.00 O ATOM 129 CB LYS A 11 2.266 -1.935 -6.045 1.00 0.00 C ATOM 130 CG LYS A 11 1.525 -3.204 -6.500 1.00 0.00 C ATOM 131 CD LYS A 11 2.258 -3.947 -7.624 1.00 0.00 C ATOM 132 CE LYS A 11 1.468 -5.180 -8.093 1.00 0.00 C ATOM 133 NZ LYS A 11 0.188 -4.821 -8.767 1.00 0.00 N ATOM 0 H LYS A 11 0.112 -0.078 -5.986 1.00 0.00 H new ATOM 0 HA LYS A 11 1.463 -1.838 -4.034 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.386 -1.264 -6.895 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.267 -2.204 -5.708 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.402 -3.873 -5.648 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.525 -2.934 -6.840 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.415 -3.272 -8.466 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.243 -4.256 -7.275 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.084 -5.762 -8.779 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.256 -5.818 -7.235 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.220 -5.668 -9.210 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.479 -4.442 -8.065 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 0.369 -4.102 -9.496 1.00 0.00 H new ATOM 147 N CYS A 12 3.170 -0.113 -3.465 1.00 0.00 N ATOM 148 CA CYS A 12 4.042 0.941 -2.955 1.00 0.00 C ATOM 149 C CYS A 12 5.162 1.282 -3.973 1.00 0.00 C ATOM 150 O CYS A 12 5.843 0.366 -4.458 1.00 0.00 O ATOM 151 CB CYS A 12 4.585 0.468 -1.604 1.00 0.00 C ATOM 152 SG CYS A 12 5.490 1.802 -0.750 1.00 0.00 S ATOM 0 H CYS A 12 3.283 -1.000 -2.975 1.00 0.00 H new ATOM 0 HA CYS A 12 3.492 1.872 -2.814 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.761 0.126 -0.978 1.00 0.00 H new ATOM 0 HB3 CYS A 12 5.247 -0.385 -1.754 1.00 0.00 H new ATOM 0 HG CYS A 12 5.468 1.589 0.532 1.00 0.00 H new ATOM 157 N PRO A 13 5.376 2.569 -4.320 1.00 0.00 N ATOM 158 CA PRO A 13 6.398 3.005 -5.273 1.00 0.00 C ATOM 159 C PRO A 13 7.795 3.166 -4.642 1.00 0.00 C ATOM 160 O PRO A 13 8.761 3.455 -5.355 1.00 0.00 O ATOM 161 CB PRO A 13 5.866 4.344 -5.798 1.00 0.00 C ATOM 162 CG PRO A 13 5.183 4.939 -4.567 1.00 0.00 C ATOM 163 CD PRO A 13 4.583 3.710 -3.887 1.00 0.00 C ATOM 0 HA PRO A 13 6.549 2.263 -6.057 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.669 4.983 -6.164 1.00 0.00 H new ATOM 0 HB3 PRO A 13 5.167 4.207 -6.623 1.00 0.00 H new ATOM 0 HG2 PRO A 13 5.893 5.454 -3.919 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.417 5.665 -4.840 1.00 0.00 H new ATOM 0 HD2 PRO A 13 4.613 3.814 -2.802 1.00 0.00 H new ATOM 0 HD3 PRO A 13 3.537 3.584 -4.167 1.00 0.00 H new ATOM 171 N THR A 14 7.919 3.031 -3.317 1.00 0.00 N ATOM 172 CA THR A 14 9.141 3.366 -2.563 1.00 0.00 C ATOM 173 C THR A 14 10.261 2.341 -2.795 1.00 0.00 C ATOM 174 O THR A 14 10.019 1.133 -2.832 1.00 0.00 O ATOM 175 CB THR A 14 8.849 3.517 -1.059 1.00 0.00 C ATOM 176 OG1 THR A 14 7.724 4.348 -0.847 1.00 0.00 O ATOM 177 CG2 THR A 14 10.010 4.165 -0.300 1.00 0.00 C ATOM 0 H THR A 14 7.165 2.681 -2.726 1.00 0.00 H new ATOM 0 HA THR A 14 9.490 4.327 -2.942 1.00 0.00 H new ATOM 0 HB THR A 14 8.680 2.505 -0.692 1.00 0.00 H new ATOM 0 HG1 THR A 14 6.919 3.795 -0.769 1.00 0.00 H new ATOM 0 HG21 THR A 14 9.753 4.248 0.756 1.00 0.00 H new ATOM 0 HG22 THR A 14 10.904 3.551 -0.409 1.00 0.00 H new ATOM 0 HG23 THR A 14 10.201 5.158 -0.706 1.00 0.00 H new ATOM 185 N ASP A 15 11.506 2.809 -2.930 1.00 0.00 N ATOM 186 CA ASP A 15 12.679 1.945 -3.124 1.00 0.00 C ATOM 187 C ASP A 15 12.908 0.996 -1.928 1.00 0.00 C ATOM 188 O ASP A 15 12.857 1.411 -0.767 1.00 0.00 O ATOM 189 CB ASP A 15 13.916 2.814 -3.396 1.00 0.00 C ATOM 190 CG ASP A 15 15.170 1.963 -3.658 1.00 0.00 C ATOM 191 OD1 ASP A 15 15.141 1.114 -4.583 1.00 0.00 O ATOM 192 OD2 ASP A 15 16.187 2.139 -2.945 1.00 0.00 O ATOM 0 H ASP A 15 11.731 3.804 -2.908 1.00 0.00 H new ATOM 0 HA ASP A 15 12.495 1.307 -3.988 1.00 0.00 H new ATOM 0 HB2 ASP A 15 13.727 3.455 -4.257 1.00 0.00 H new ATOM 0 HB3 ASP A 15 14.094 3.469 -2.543 1.00 0.00 H new ATOM 197 N GLY A 16 13.149 -0.287 -2.214 1.00 0.00 N ATOM 198 CA GLY A 16 13.330 -1.349 -1.211 1.00 0.00 C ATOM 199 C GLY A 16 12.041 -1.853 -0.533 1.00 0.00 C ATOM 200 O GLY A 16 12.106 -2.813 0.240 1.00 0.00 O ATOM 0 H GLY A 16 13.226 -0.628 -3.172 1.00 0.00 H new ATOM 0 HA2 GLY A 16 13.822 -2.196 -1.690 1.00 0.00 H new ATOM 0 HA3 GLY A 16 14.006 -0.983 -0.438 1.00 0.00 H new ATOM 204 N CYS A 17 10.883 -1.249 -0.821 1.00 0.00 N ATOM 205 CA CYS A 17 9.567 -1.673 -0.338 1.00 0.00 C ATOM 206 C CYS A 17 8.948 -2.763 -1.243 1.00 0.00 C ATOM 207 O CYS A 17 9.304 -2.911 -2.416 1.00 0.00 O ATOM 208 CB CYS A 17 8.695 -0.423 -0.181 1.00 0.00 C ATOM 209 SG CYS A 17 7.297 -0.762 0.934 1.00 0.00 S ATOM 0 H CYS A 17 10.836 -0.423 -1.418 1.00 0.00 H new ATOM 0 HA CYS A 17 9.652 -2.153 0.637 1.00 0.00 H new ATOM 0 HB2 CYS A 17 9.293 0.398 0.214 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.323 -0.106 -1.155 1.00 0.00 H new ATOM 0 HG CYS A 17 6.886 0.351 1.465 1.00 0.00 H new ATOM 214 N ASP A 18 8.023 -3.538 -0.677 1.00 0.00 N ATOM 215 CA ASP A 18 7.362 -4.694 -1.311 1.00 0.00 C ATOM 216 C ASP A 18 5.844 -4.754 -1.016 1.00 0.00 C ATOM 217 O ASP A 18 5.170 -5.743 -1.317 1.00 0.00 O ATOM 218 CB ASP A 18 8.100 -5.972 -0.869 1.00 0.00 C ATOM 219 CG ASP A 18 7.713 -7.221 -1.686 1.00 0.00 C ATOM 220 OD1 ASP A 18 7.802 -7.185 -2.937 1.00 0.00 O ATOM 221 OD2 ASP A 18 7.379 -8.266 -1.074 1.00 0.00 O ATOM 0 H ASP A 18 7.696 -3.376 0.275 1.00 0.00 H new ATOM 0 HA ASP A 18 7.426 -4.593 -2.394 1.00 0.00 H new ATOM 0 HB2 ASP A 18 9.174 -5.810 -0.956 1.00 0.00 H new ATOM 0 HB3 ASP A 18 7.890 -6.157 0.184 1.00 0.00 H new ATOM 226 N TYR A 19 5.293 -3.700 -0.402 1.00 0.00 N ATOM 227 CA TYR A 19 3.904 -3.637 0.059 1.00 0.00 C ATOM 228 C TYR A 19 2.882 -3.514 -1.087 1.00 0.00 C ATOM 229 O TYR A 19 3.087 -2.773 -2.056 1.00 0.00 O ATOM 230 CB TYR A 19 3.781 -2.477 1.052 1.00 0.00 C ATOM 231 CG TYR A 19 2.375 -2.226 1.562 1.00 0.00 C ATOM 232 CD1 TYR A 19 1.913 -2.895 2.713 1.00 0.00 C ATOM 233 CD2 TYR A 19 1.528 -1.326 0.885 1.00 0.00 C ATOM 234 CE1 TYR A 19 0.610 -2.659 3.194 1.00 0.00 C ATOM 235 CE2 TYR A 19 0.228 -1.086 1.365 1.00 0.00 C ATOM 236 CZ TYR A 19 -0.237 -1.749 2.521 1.00 0.00 C ATOM 237 OH TYR A 19 -1.492 -1.504 2.984 1.00 0.00 O ATOM 0 H TYR A 19 5.816 -2.846 -0.208 1.00 0.00 H new ATOM 0 HA TYR A 19 3.661 -4.581 0.547 1.00 0.00 H new ATOM 0 HB2 TYR A 19 4.432 -2.675 1.904 1.00 0.00 H new ATOM 0 HB3 TYR A 19 4.148 -1.568 0.575 1.00 0.00 H new ATOM 0 HD1 TYR A 19 2.559 -3.590 3.228 1.00 0.00 H new ATOM 0 HD2 TYR A 19 1.877 -0.820 -0.003 1.00 0.00 H new ATOM 0 HE1 TYR A 19 0.258 -3.173 4.076 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -0.417 -0.392 0.847 1.00 0.00 H new ATOM 0 HH TYR A 19 -1.934 -0.852 2.401 1.00 0.00 H new ATOM 247 N SER A 20 1.745 -4.205 -0.942 1.00 0.00 N ATOM 248 CA SER A 20 0.575 -4.101 -1.825 1.00 0.00 C ATOM 249 C SER A 20 -0.756 -4.265 -1.073 1.00 0.00 C ATOM 250 O SER A 20 -0.814 -4.889 -0.009 1.00 0.00 O ATOM 251 CB SER A 20 0.668 -5.107 -2.980 1.00 0.00 C ATOM 252 OG SER A 20 0.752 -6.445 -2.516 1.00 0.00 O ATOM 0 H SER A 20 1.609 -4.873 -0.183 1.00 0.00 H new ATOM 0 HA SER A 20 0.586 -3.091 -2.234 1.00 0.00 H new ATOM 0 HB2 SER A 20 -0.205 -5.001 -3.624 1.00 0.00 H new ATOM 0 HB3 SER A 20 1.543 -4.879 -3.589 1.00 0.00 H new ATOM 0 HG SER A 20 0.808 -7.054 -3.282 1.00 0.00 H new ATOM 258 N THR A 21 -1.833 -3.689 -1.615 1.00 0.00 N ATOM 259 CA THR A 21 -3.180 -3.675 -1.007 1.00 0.00 C ATOM 260 C THR A 21 -4.280 -3.406 -2.047 1.00 0.00 C ATOM 261 O THR A 21 -4.036 -2.676 -3.011 1.00 0.00 O ATOM 262 CB THR A 21 -3.251 -2.615 0.109 1.00 0.00 C ATOM 263 OG1 THR A 21 -4.550 -2.549 0.651 1.00 0.00 O ATOM 264 CG2 THR A 21 -2.895 -1.202 -0.349 1.00 0.00 C ATOM 0 H THR A 21 -1.798 -3.205 -2.512 1.00 0.00 H new ATOM 0 HA THR A 21 -3.354 -4.665 -0.585 1.00 0.00 H new ATOM 0 HB THR A 21 -2.514 -2.941 0.843 1.00 0.00 H new ATOM 0 HG1 THR A 21 -4.498 -2.282 1.593 1.00 0.00 H new ATOM 0 HG21 THR A 21 -2.969 -0.516 0.495 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.876 -1.191 -0.737 1.00 0.00 H new ATOM 0 HG23 THR A 21 -3.585 -0.889 -1.133 1.00 0.00 H new ATOM 272 N PRO A 22 -5.502 -3.952 -1.896 1.00 0.00 N ATOM 273 CA PRO A 22 -6.623 -3.636 -2.783 1.00 0.00 C ATOM 274 C PRO A 22 -7.265 -2.257 -2.511 1.00 0.00 C ATOM 275 O PRO A 22 -8.109 -1.826 -3.298 1.00 0.00 O ATOM 276 CB PRO A 22 -7.613 -4.786 -2.578 1.00 0.00 C ATOM 277 CG PRO A 22 -7.394 -5.176 -1.116 1.00 0.00 C ATOM 278 CD PRO A 22 -5.890 -4.980 -0.937 1.00 0.00 C ATOM 0 HA PRO A 22 -6.288 -3.552 -3.817 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -8.640 -4.471 -2.762 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -7.409 -5.618 -3.252 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -7.968 -4.544 -0.438 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -7.694 -6.206 -0.923 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -5.655 -4.672 0.082 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -5.351 -5.909 -1.121 1.00 0.00 H new ATOM 286 N ASP A 23 -6.899 -1.557 -1.426 1.00 0.00 N ATOM 287 CA ASP A 23 -7.522 -0.287 -1.010 1.00 0.00 C ATOM 288 C ASP A 23 -6.577 0.928 -1.156 1.00 0.00 C ATOM 289 O ASP A 23 -5.467 0.946 -0.615 1.00 0.00 O ATOM 290 CB ASP A 23 -8.029 -0.417 0.437 1.00 0.00 C ATOM 291 CG ASP A 23 -9.100 0.624 0.803 1.00 0.00 C ATOM 292 OD1 ASP A 23 -8.933 1.811 0.449 1.00 0.00 O ATOM 293 OD2 ASP A 23 -10.061 0.269 1.525 1.00 0.00 O ATOM 0 H ASP A 23 -6.151 -1.860 -0.803 1.00 0.00 H new ATOM 0 HA ASP A 23 -8.360 -0.097 -1.681 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -8.439 -1.416 0.582 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -7.186 -0.316 1.120 1.00 0.00 H new ATOM 298 N LYS A 24 -7.046 1.990 -1.825 1.00 0.00 N ATOM 299 CA LYS A 24 -6.347 3.281 -1.962 1.00 0.00 C ATOM 300 C LYS A 24 -5.972 3.899 -0.611 1.00 0.00 C ATOM 301 O LYS A 24 -4.857 4.395 -0.447 1.00 0.00 O ATOM 302 CB LYS A 24 -7.264 4.221 -2.767 1.00 0.00 C ATOM 303 CG LYS A 24 -6.685 5.633 -2.965 1.00 0.00 C ATOM 304 CD LYS A 24 -7.643 6.492 -3.801 1.00 0.00 C ATOM 305 CE LYS A 24 -7.085 7.910 -3.962 1.00 0.00 C ATOM 306 NZ LYS A 24 -8.008 8.774 -4.746 1.00 0.00 N ATOM 0 H LYS A 24 -7.948 1.977 -2.301 1.00 0.00 H new ATOM 0 HA LYS A 24 -5.401 3.123 -2.480 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -7.457 3.777 -3.744 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -8.225 4.300 -2.258 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -6.517 6.103 -1.996 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -5.717 5.569 -3.461 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -7.788 6.038 -4.781 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -8.620 6.531 -3.320 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -6.920 8.351 -2.979 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -6.116 7.866 -4.459 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -7.600 9.726 -4.836 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -8.146 8.366 -5.692 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -8.925 8.835 -4.258 1.00 0.00 H new ATOM 320 N TYR A 25 -6.870 3.856 0.368 1.00 0.00 N ATOM 321 CA TYR A 25 -6.675 4.518 1.664 1.00 0.00 C ATOM 322 C TYR A 25 -5.723 3.735 2.581 1.00 0.00 C ATOM 323 O TYR A 25 -4.970 4.341 3.345 1.00 0.00 O ATOM 324 CB TYR A 25 -8.042 4.801 2.297 1.00 0.00 C ATOM 325 CG TYR A 25 -8.919 5.672 1.411 1.00 0.00 C ATOM 326 CD1 TYR A 25 -8.614 7.039 1.251 1.00 0.00 C ATOM 327 CD2 TYR A 25 -9.992 5.107 0.691 1.00 0.00 C ATOM 328 CE1 TYR A 25 -9.367 7.835 0.368 1.00 0.00 C ATOM 329 CE2 TYR A 25 -10.749 5.901 -0.193 1.00 0.00 C ATOM 330 CZ TYR A 25 -10.436 7.269 -0.360 1.00 0.00 C ATOM 331 OH TYR A 25 -11.149 8.041 -1.224 1.00 0.00 O ATOM 0 H TYR A 25 -7.758 3.361 0.290 1.00 0.00 H new ATOM 0 HA TYR A 25 -6.176 5.474 1.507 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -8.551 3.858 2.493 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -7.900 5.293 3.259 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -7.799 7.477 1.808 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -10.234 4.062 0.818 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -9.127 8.881 0.247 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -11.569 5.464 -0.743 1.00 0.00 H new ATOM 0 HH TYR A 25 -11.849 7.499 -1.646 1.00 0.00 H new ATOM 341 N LYS A 26 -5.667 2.402 2.444 1.00 0.00 N ATOM 342 CA LYS A 26 -4.656 1.546 3.085 1.00 0.00 C ATOM 343 C LYS A 26 -3.257 1.860 2.544 1.00 0.00 C ATOM 344 O LYS A 26 -2.309 1.962 3.319 1.00 0.00 O ATOM 345 CB LYS A 26 -4.993 0.075 2.853 1.00 0.00 C ATOM 346 CG LYS A 26 -6.168 -0.469 3.684 1.00 0.00 C ATOM 347 CD LYS A 26 -7.397 0.418 3.936 1.00 0.00 C ATOM 348 CE LYS A 26 -8.545 -0.419 4.516 1.00 0.00 C ATOM 349 NZ LYS A 26 -9.859 0.251 4.330 1.00 0.00 N ATOM 0 H LYS A 26 -6.333 1.879 1.876 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.662 1.747 4.156 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.220 -0.066 1.796 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.108 -0.522 3.071 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -6.518 -1.379 3.197 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -5.772 -0.760 4.657 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -7.139 1.222 4.625 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -7.714 0.887 3.004 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -8.563 -1.396 4.034 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -8.370 -0.590 5.578 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -10.608 -0.326 4.764 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -9.838 1.187 4.782 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -10.052 0.361 3.314 1.00 0.00 H new ATOM 363 N LEU A 27 -3.135 2.098 1.231 1.00 0.00 N ATOM 364 CA LEU A 27 -1.872 2.502 0.607 1.00 0.00 C ATOM 365 C LEU A 27 -1.430 3.899 1.066 1.00 0.00 C ATOM 366 O LEU A 27 -0.268 4.072 1.416 1.00 0.00 O ATOM 367 CB LEU A 27 -1.989 2.414 -0.924 1.00 0.00 C ATOM 368 CG LEU A 27 -0.665 2.670 -1.674 1.00 0.00 C ATOM 369 CD1 LEU A 27 0.448 1.692 -1.283 1.00 0.00 C ATOM 370 CD2 LEU A 27 -0.892 2.525 -3.176 1.00 0.00 C ATOM 0 H LEU A 27 -3.910 2.015 0.573 1.00 0.00 H new ATOM 0 HA LEU A 27 -1.094 1.811 0.931 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -2.361 1.425 -1.193 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -2.731 3.137 -1.263 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.351 3.678 -1.402 1.00 0.00 H new ATOM 0 HD11 LEU A 27 1.352 1.926 -1.846 1.00 0.00 H new ATOM 0 HD12 LEU A 27 0.652 1.780 -0.216 1.00 0.00 H new ATOM 0 HD13 LEU A 27 0.133 0.673 -1.509 1.00 0.00 H new ATOM 0 HD21 LEU A 27 0.044 2.706 -3.705 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -1.243 1.517 -3.395 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -1.639 3.249 -3.503 1.00 0.00 H new ATOM 382 N GLN A 28 -2.341 4.874 1.154 1.00 0.00 N ATOM 383 CA GLN A 28 -2.038 6.201 1.719 1.00 0.00 C ATOM 384 C GLN A 28 -1.532 6.111 3.166 1.00 0.00 C ATOM 385 O GLN A 28 -0.520 6.719 3.517 1.00 0.00 O ATOM 386 CB GLN A 28 -3.286 7.095 1.656 1.00 0.00 C ATOM 387 CG GLN A 28 -3.558 7.554 0.220 1.00 0.00 C ATOM 388 CD GLN A 28 -4.726 8.532 0.094 1.00 0.00 C ATOM 389 OE1 GLN A 28 -5.512 8.758 1.006 1.00 0.00 O ATOM 390 NE2 GLN A 28 -4.888 9.162 -1.052 1.00 0.00 N ATOM 0 H GLN A 28 -3.305 4.770 0.838 1.00 0.00 H new ATOM 0 HA GLN A 28 -1.240 6.638 1.119 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -4.149 6.549 2.037 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -3.149 7.964 2.300 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -2.659 8.024 -0.177 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -3.760 6.680 -0.399 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -4.245 8.989 -1.825 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -5.656 9.823 -1.166 1.00 0.00 H new ATOM 399 N ALA A 29 -2.191 5.291 3.984 1.00 0.00 N ATOM 400 CA ALA A 29 -1.762 4.988 5.351 1.00 0.00 C ATOM 401 C ALA A 29 -0.395 4.270 5.414 1.00 0.00 C ATOM 402 O ALA A 29 0.373 4.499 6.352 1.00 0.00 O ATOM 403 CB ALA A 29 -2.867 4.181 6.043 1.00 0.00 C ATOM 0 H ALA A 29 -3.050 4.811 3.713 1.00 0.00 H new ATOM 0 HA ALA A 29 -1.607 5.928 5.880 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -2.562 3.947 7.063 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -3.786 4.766 6.064 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -3.039 3.255 5.494 1.00 0.00 H new ATOM 409 N HIS A 30 -0.044 3.456 4.409 1.00 0.00 N ATOM 410 CA HIS A 30 1.279 2.832 4.296 1.00 0.00 C ATOM 411 C HIS A 30 2.365 3.815 3.824 1.00 0.00 C ATOM 412 O HIS A 30 3.476 3.775 4.346 1.00 0.00 O ATOM 413 CB HIS A 30 1.200 1.606 3.373 1.00 0.00 C ATOM 414 CG HIS A 30 2.561 1.013 3.110 1.00 0.00 C ATOM 415 ND1 HIS A 30 3.282 0.217 3.964 1.00 0.00 N ATOM 416 CD2 HIS A 30 3.371 1.305 2.046 1.00 0.00 C ATOM 417 CE1 HIS A 30 4.502 0.027 3.440 1.00 0.00 C ATOM 418 NE2 HIS A 30 4.622 0.687 2.262 1.00 0.00 N ATOM 0 H HIS A 30 -0.676 3.211 3.647 1.00 0.00 H new ATOM 0 HA HIS A 30 1.577 2.512 5.295 1.00 0.00 H new ATOM 0 HB2 HIS A 30 0.556 0.852 3.825 1.00 0.00 H new ATOM 0 HB3 HIS A 30 0.740 1.892 2.427 1.00 0.00 H new ATOM 0 HD1 HIS A 30 2.947 -0.166 4.848 1.00 0.00 H new ATOM 0 HD2 HIS A 30 3.100 1.904 1.189 1.00 0.00 H new ATOM 0 HE1 HIS A 30 5.280 -0.569 3.893 1.00 0.00 H new ATOM 426 N LEU A 31 2.086 4.732 2.890 1.00 0.00 N ATOM 427 CA LEU A 31 3.073 5.721 2.417 1.00 0.00 C ATOM 428 C LEU A 31 3.614 6.596 3.563 1.00 0.00 C ATOM 429 O LEU A 31 4.800 6.936 3.575 1.00 0.00 O ATOM 430 CB LEU A 31 2.447 6.592 1.312 1.00 0.00 C ATOM 431 CG LEU A 31 2.209 5.874 -0.031 1.00 0.00 C ATOM 432 CD1 LEU A 31 1.398 6.777 -0.963 1.00 0.00 C ATOM 433 CD2 LEU A 31 3.513 5.518 -0.743 1.00 0.00 C ATOM 0 H LEU A 31 1.174 4.813 2.440 1.00 0.00 H new ATOM 0 HA LEU A 31 3.924 5.176 2.009 1.00 0.00 H new ATOM 0 HB2 LEU A 31 1.494 6.980 1.673 1.00 0.00 H new ATOM 0 HB3 LEU A 31 3.095 7.451 1.137 1.00 0.00 H new ATOM 0 HG LEU A 31 1.674 4.952 0.197 1.00 0.00 H new ATOM 0 HD11 LEU A 31 1.232 6.266 -1.911 1.00 0.00 H new ATOM 0 HD12 LEU A 31 0.438 7.007 -0.502 1.00 0.00 H new ATOM 0 HD13 LEU A 31 1.946 7.702 -1.141 1.00 0.00 H new ATOM 0 HD21 LEU A 31 3.288 5.014 -1.683 1.00 0.00 H new ATOM 0 HD22 LEU A 31 4.078 6.428 -0.945 1.00 0.00 H new ATOM 0 HD23 LEU A 31 4.105 4.857 -0.110 1.00 0.00 H new ATOM 445 N LYS A 32 2.785 6.873 4.580 1.00 0.00 N ATOM 446 CA LYS A 32 3.182 7.569 5.818 1.00 0.00 C ATOM 447 C LYS A 32 4.248 6.822 6.636 1.00 0.00 C ATOM 448 O LYS A 32 4.986 7.460 7.383 1.00 0.00 O ATOM 449 CB LYS A 32 1.942 7.854 6.682 1.00 0.00 C ATOM 450 CG LYS A 32 0.999 8.877 6.029 1.00 0.00 C ATOM 451 CD LYS A 32 -0.233 9.129 6.909 1.00 0.00 C ATOM 452 CE LYS A 32 -1.160 10.146 6.233 1.00 0.00 C ATOM 453 NZ LYS A 32 -2.350 10.446 7.073 1.00 0.00 N ATOM 0 H LYS A 32 1.798 6.615 4.567 1.00 0.00 H new ATOM 0 HA LYS A 32 3.645 8.506 5.509 1.00 0.00 H new ATOM 0 HB2 LYS A 32 1.401 6.924 6.856 1.00 0.00 H new ATOM 0 HB3 LYS A 32 2.259 8.225 7.657 1.00 0.00 H new ATOM 0 HG2 LYS A 32 1.531 9.814 5.865 1.00 0.00 H new ATOM 0 HG3 LYS A 32 0.684 8.514 5.051 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -0.767 8.194 7.078 1.00 0.00 H new ATOM 0 HD3 LYS A 32 0.077 9.500 7.886 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -0.610 11.067 6.038 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -1.484 9.758 5.267 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -2.954 11.137 6.585 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -2.888 9.571 7.238 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -2.041 10.840 7.985 1.00 0.00 H new ATOM 467 N VAL A 33 4.393 5.500 6.477 1.00 0.00 N ATOM 468 CA VAL A 33 5.430 4.700 7.162 1.00 0.00 C ATOM 469 C VAL A 33 6.846 5.087 6.711 1.00 0.00 C ATOM 470 O VAL A 33 7.796 4.993 7.490 1.00 0.00 O ATOM 471 CB VAL A 33 5.156 3.183 6.991 1.00 0.00 C ATOM 472 CG1 VAL A 33 5.936 2.492 5.861 1.00 0.00 C ATOM 473 CG2 VAL A 33 5.454 2.418 8.279 1.00 0.00 C ATOM 0 H VAL A 33 3.792 4.947 5.866 1.00 0.00 H new ATOM 0 HA VAL A 33 5.376 4.927 8.227 1.00 0.00 H new ATOM 0 HB VAL A 33 4.099 3.150 6.728 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.670 1.435 5.829 1.00 0.00 H new ATOM 0 HG12 VAL A 33 5.686 2.958 4.908 1.00 0.00 H new ATOM 0 HG13 VAL A 33 7.006 2.592 6.044 1.00 0.00 H new ATOM 0 HG21 VAL A 33 5.252 1.358 8.127 1.00 0.00 H new ATOM 0 HG22 VAL A 33 6.501 2.553 8.548 1.00 0.00 H new ATOM 0 HG23 VAL A 33 4.821 2.797 9.082 1.00 0.00 H new ATOM 483 N HIS A 34 6.985 5.566 5.469 1.00 0.00 N ATOM 484 CA HIS A 34 8.259 5.976 4.875 1.00 0.00 C ATOM 485 C HIS A 34 8.626 7.436 5.198 1.00 0.00 C ATOM 486 O HIS A 34 9.811 7.761 5.283 1.00 0.00 O ATOM 487 CB HIS A 34 8.201 5.725 3.360 1.00 0.00 C ATOM 488 CG HIS A 34 7.988 4.273 2.994 1.00 0.00 C ATOM 489 ND1 HIS A 34 8.843 3.235 3.279 1.00 0.00 N ATOM 490 CD2 HIS A 34 6.935 3.747 2.291 1.00 0.00 C ATOM 491 CE1 HIS A 34 8.332 2.107 2.765 1.00 0.00 C ATOM 492 NE2 HIS A 34 7.157 2.358 2.139 1.00 0.00 N ATOM 0 H HIS A 34 6.194 5.681 4.835 1.00 0.00 H new ATOM 0 HA HIS A 34 9.055 5.376 5.315 1.00 0.00 H new ATOM 0 HB2 HIS A 34 7.395 6.321 2.932 1.00 0.00 H new ATOM 0 HB3 HIS A 34 9.129 6.073 2.907 1.00 0.00 H new ATOM 0 HD1 HIS A 34 9.720 3.310 3.795 1.00 0.00 H new ATOM 0 HD2 HIS A 34 6.084 4.297 1.918 1.00 0.00 H new ATOM 0 HE1 HIS A 34 8.793 1.133 2.840 1.00 0.00 H new