USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=10 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 24 LYS NZ :NH3+ -175:sc= 0.399 (180deg=0) USER MOD Set 1.2: A 25 TYR OH : rot 180:sc= 0.373 USER MOD Set 2.1: A 12 CYS SG : rot -90:sc= 0.451 USER MOD Set 2.2: A 14 THR OG1 : rot -160:sc= 0 USER MOD Set 2.3: A 17 CYS SG : rot -143:sc= 0.66 USER MOD Set 2.4: A 30 HIS : no HE2:sc= 0.477 K(o=2.1,f=-4.9!) USER MOD Set 2.5: A 34 HIS : no HD1:sc= 0.495 K(o=2.1,f=-4.5!) USER MOD Single : A 11 LYS NZ :NH3+ 175:sc= 1.27 (180deg=1.17) 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= -0.0334 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=-0.38) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 87 N LEU A 9 -4.492 -5.161 -7.210 1.00 0.00 N ATOM 88 CA LEU A 9 -3.818 -4.524 -6.079 1.00 0.00 C ATOM 89 C LEU A 9 -2.977 -3.311 -6.516 1.00 0.00 C ATOM 90 O LEU A 9 -2.370 -3.297 -7.589 1.00 0.00 O ATOM 91 CB LEU A 9 -2.950 -5.548 -5.319 1.00 0.00 C ATOM 92 CG LEU A 9 -3.734 -6.479 -4.378 1.00 0.00 C ATOM 93 CD1 LEU A 9 -4.570 -7.547 -5.089 1.00 0.00 C ATOM 94 CD2 LEU A 9 -2.775 -7.197 -3.429 1.00 0.00 C ATOM 0 HA LEU A 9 -4.591 -4.153 -5.406 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.411 -6.157 -6.045 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -2.203 -5.010 -4.736 1.00 0.00 H new ATOM 0 HG LEU A 9 -4.424 -5.823 -3.847 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -5.088 -8.157 -4.348 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -5.301 -7.065 -5.737 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -3.917 -8.181 -5.688 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -3.341 -7.853 -2.768 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -2.066 -7.789 -4.008 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.233 -6.462 -2.834 1.00 0.00 H new ATOM 106 N LEU A 10 -2.917 -2.315 -5.636 1.00 0.00 N ATOM 107 CA LEU A 10 -2.026 -1.157 -5.688 1.00 0.00 C ATOM 108 C LEU A 10 -0.721 -1.487 -4.943 1.00 0.00 C ATOM 109 O LEU A 10 -0.730 -2.319 -4.029 1.00 0.00 O ATOM 110 CB LEU A 10 -2.727 0.061 -5.054 1.00 0.00 C ATOM 111 CG LEU A 10 -4.163 0.356 -5.531 1.00 0.00 C ATOM 112 CD1 LEU A 10 -4.717 1.556 -4.760 1.00 0.00 C ATOM 113 CD2 LEU A 10 -4.224 0.665 -7.028 1.00 0.00 C ATOM 0 H LEU A 10 -3.526 -2.293 -4.818 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.786 -0.916 -6.724 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.750 -0.083 -3.974 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.116 0.943 -5.245 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.758 -0.538 -5.345 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -5.732 1.767 -5.095 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.727 1.330 -3.694 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.087 2.427 -4.941 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.256 0.866 -7.316 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -3.610 1.539 -7.244 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.850 -0.190 -7.591 1.00 0.00 H new ATOM 125 N LYS A 11 0.395 -0.838 -5.306 1.00 0.00 N ATOM 126 CA LYS A 11 1.731 -1.102 -4.733 1.00 0.00 C ATOM 127 C LYS A 11 2.402 0.144 -4.146 1.00 0.00 C ATOM 128 O LYS A 11 2.234 1.250 -4.661 1.00 0.00 O ATOM 129 CB LYS A 11 2.645 -1.773 -5.785 1.00 0.00 C ATOM 130 CG LYS A 11 3.226 -3.083 -5.231 1.00 0.00 C ATOM 131 CD LYS A 11 4.381 -3.669 -6.051 1.00 0.00 C ATOM 132 CE LYS A 11 5.650 -2.812 -5.921 1.00 0.00 C ATOM 133 NZ LYS A 11 6.852 -3.559 -6.369 1.00 0.00 N ATOM 0 H LYS A 11 0.399 -0.105 -6.015 1.00 0.00 H new ATOM 0 HA LYS A 11 1.579 -1.784 -3.896 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.078 -1.975 -6.694 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.454 -1.096 -6.058 1.00 0.00 H new ATOM 0 HG2 LYS A 11 3.573 -2.908 -4.213 1.00 0.00 H new ATOM 0 HG3 LYS A 11 2.428 -3.823 -5.173 1.00 0.00 H new ATOM 0 HD2 LYS A 11 4.590 -4.685 -5.715 1.00 0.00 H new ATOM 0 HD3 LYS A 11 4.089 -3.734 -7.099 1.00 0.00 H new ATOM 0 HE2 LYS A 11 5.541 -1.904 -6.514 1.00 0.00 H new ATOM 0 HE3 LYS A 11 5.777 -2.502 -4.884 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 7.679 -2.929 -6.350 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 7.016 -4.366 -5.733 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 6.704 -3.906 -7.338 1.00 0.00 H new ATOM 147 N CYS A 12 3.213 -0.064 -3.109 1.00 0.00 N ATOM 148 CA CYS A 12 4.102 0.941 -2.532 1.00 0.00 C ATOM 149 C CYS A 12 5.223 1.332 -3.535 1.00 0.00 C ATOM 150 O CYS A 12 5.840 0.438 -4.131 1.00 0.00 O ATOM 151 CB CYS A 12 4.650 0.359 -1.225 1.00 0.00 C ATOM 152 SG CYS A 12 5.607 1.618 -0.332 1.00 0.00 S ATOM 0 H CYS A 12 3.270 -0.965 -2.634 1.00 0.00 H new ATOM 0 HA CYS A 12 3.568 1.867 -2.319 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.828 0.007 -0.602 1.00 0.00 H new ATOM 0 HB3 CYS A 12 5.280 -0.504 -1.439 1.00 0.00 H new ATOM 0 HG CYS A 12 6.852 1.560 -0.702 1.00 0.00 H new ATOM 157 N PRO A 13 5.491 2.635 -3.759 1.00 0.00 N ATOM 158 CA PRO A 13 6.466 3.111 -4.743 1.00 0.00 C ATOM 159 C PRO A 13 7.911 3.187 -4.207 1.00 0.00 C ATOM 160 O PRO A 13 8.842 3.371 -4.996 1.00 0.00 O ATOM 161 CB PRO A 13 5.954 4.501 -5.135 1.00 0.00 C ATOM 162 CG PRO A 13 5.357 5.023 -3.830 1.00 0.00 C ATOM 163 CD PRO A 13 4.750 3.764 -3.212 1.00 0.00 C ATOM 0 HA PRO A 13 6.536 2.418 -5.581 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.759 5.141 -5.496 1.00 0.00 H new ATOM 0 HB3 PRO A 13 5.208 4.448 -5.928 1.00 0.00 H new ATOM 0 HG2 PRO A 13 6.117 5.465 -3.185 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.604 5.791 -4.008 1.00 0.00 H new ATOM 0 HD2 PRO A 13 4.828 3.789 -2.125 1.00 0.00 H new ATOM 0 HD3 PRO A 13 3.690 3.686 -3.454 1.00 0.00 H new ATOM 171 N THR A 14 8.118 3.089 -2.889 1.00 0.00 N ATOM 172 CA THR A 14 9.415 3.358 -2.240 1.00 0.00 C ATOM 173 C THR A 14 10.453 2.263 -2.528 1.00 0.00 C ATOM 174 O THR A 14 10.135 1.072 -2.547 1.00 0.00 O ATOM 175 CB THR A 14 9.235 3.562 -0.726 1.00 0.00 C ATOM 176 OG1 THR A 14 8.262 4.563 -0.503 1.00 0.00 O ATOM 177 CG2 THR A 14 10.509 4.036 -0.024 1.00 0.00 C ATOM 0 H THR A 14 7.385 2.818 -2.233 1.00 0.00 H new ATOM 0 HA THR A 14 9.803 4.281 -2.672 1.00 0.00 H new ATOM 0 HB THR A 14 8.948 2.591 -0.323 1.00 0.00 H new ATOM 0 HG1 THR A 14 8.363 4.921 0.404 1.00 0.00 H new ATOM 0 HG21 THR A 14 10.313 4.160 1.041 1.00 0.00 H new ATOM 0 HG22 THR A 14 11.298 3.297 -0.164 1.00 0.00 H new ATOM 0 HG23 THR A 14 10.825 4.989 -0.448 1.00 0.00 H new ATOM 185 N ASP A 15 11.716 2.654 -2.733 1.00 0.00 N ATOM 186 CA ASP A 15 12.824 1.724 -2.990 1.00 0.00 C ATOM 187 C ASP A 15 13.045 0.738 -1.823 1.00 0.00 C ATOM 188 O ASP A 15 13.049 1.127 -0.651 1.00 0.00 O ATOM 189 CB ASP A 15 14.102 2.520 -3.299 1.00 0.00 C ATOM 190 CG ASP A 15 15.290 1.600 -3.625 1.00 0.00 C ATOM 191 OD1 ASP A 15 15.172 0.771 -4.558 1.00 0.00 O ATOM 192 OD2 ASP A 15 16.343 1.702 -2.952 1.00 0.00 O ATOM 0 H ASP A 15 12.001 3.633 -2.725 1.00 0.00 H new ATOM 0 HA ASP A 15 12.562 1.116 -3.856 1.00 0.00 H new ATOM 0 HB2 ASP A 15 13.919 3.187 -4.141 1.00 0.00 H new ATOM 0 HB3 ASP A 15 14.354 3.148 -2.444 1.00 0.00 H new ATOM 197 N GLY A 16 13.215 -0.550 -2.143 1.00 0.00 N ATOM 198 CA GLY A 16 13.350 -1.642 -1.170 1.00 0.00 C ATOM 199 C GLY A 16 12.038 -2.107 -0.509 1.00 0.00 C ATOM 200 O GLY A 16 12.057 -3.093 0.232 1.00 0.00 O ATOM 0 H GLY A 16 13.264 -0.871 -3.110 1.00 0.00 H new ATOM 0 HA2 GLY A 16 13.807 -2.496 -1.670 1.00 0.00 H new ATOM 0 HA3 GLY A 16 14.038 -1.325 -0.387 1.00 0.00 H new ATOM 204 N CYS A 17 10.910 -1.440 -0.783 1.00 0.00 N ATOM 205 CA CYS A 17 9.567 -1.807 -0.332 1.00 0.00 C ATOM 206 C CYS A 17 8.788 -2.546 -1.446 1.00 0.00 C ATOM 207 O CYS A 17 8.986 -2.297 -2.640 1.00 0.00 O ATOM 208 CB CYS A 17 8.867 -0.536 0.168 1.00 0.00 C ATOM 209 SG CYS A 17 7.472 -0.973 1.248 1.00 0.00 S ATOM 0 H CYS A 17 10.911 -0.592 -1.351 1.00 0.00 H new ATOM 0 HA CYS A 17 9.616 -2.515 0.495 1.00 0.00 H new ATOM 0 HB2 CYS A 17 9.576 0.089 0.712 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.511 0.050 -0.680 1.00 0.00 H new ATOM 0 HG CYS A 17 6.493 -0.142 1.050 1.00 0.00 H new ATOM 214 N ASP A 18 7.914 -3.472 -1.051 1.00 0.00 N ATOM 215 CA ASP A 18 7.104 -4.305 -1.958 1.00 0.00 C ATOM 216 C ASP A 18 5.674 -4.562 -1.430 1.00 0.00 C ATOM 217 O ASP A 18 4.984 -5.483 -1.872 1.00 0.00 O ATOM 218 CB ASP A 18 7.872 -5.604 -2.270 1.00 0.00 C ATOM 219 CG ASP A 18 7.343 -6.328 -3.524 1.00 0.00 C ATOM 220 OD1 ASP A 18 7.193 -5.669 -4.582 1.00 0.00 O ATOM 221 OD2 ASP A 18 7.139 -7.565 -3.472 1.00 0.00 O ATOM 0 H ASP A 18 7.741 -3.673 -0.066 1.00 0.00 H new ATOM 0 HA ASP A 18 6.952 -3.757 -2.888 1.00 0.00 H new ATOM 0 HB2 ASP A 18 8.928 -5.371 -2.409 1.00 0.00 H new ATOM 0 HB3 ASP A 18 7.804 -6.275 -1.414 1.00 0.00 H new ATOM 226 N TYR A 19 5.220 -3.746 -0.471 1.00 0.00 N ATOM 227 CA TYR A 19 3.870 -3.795 0.101 1.00 0.00 C ATOM 228 C TYR A 19 2.783 -3.559 -0.961 1.00 0.00 C ATOM 229 O TYR A 19 2.908 -2.660 -1.798 1.00 0.00 O ATOM 230 CB TYR A 19 3.774 -2.743 1.214 1.00 0.00 C ATOM 231 CG TYR A 19 2.371 -2.501 1.747 1.00 0.00 C ATOM 232 CD1 TYR A 19 1.541 -1.541 1.136 1.00 0.00 C ATOM 233 CD2 TYR A 19 1.892 -3.244 2.846 1.00 0.00 C ATOM 234 CE1 TYR A 19 0.243 -1.314 1.626 1.00 0.00 C ATOM 235 CE2 TYR A 19 0.590 -3.021 3.336 1.00 0.00 C ATOM 236 CZ TYR A 19 -0.240 -2.053 2.726 1.00 0.00 C ATOM 237 OH TYR A 19 -1.498 -1.828 3.193 1.00 0.00 O ATOM 0 H TYR A 19 5.798 -3.013 -0.060 1.00 0.00 H new ATOM 0 HA TYR A 19 3.698 -4.792 0.507 1.00 0.00 H new ATOM 0 HB2 TYR A 19 4.413 -3.051 2.041 1.00 0.00 H new ATOM 0 HB3 TYR A 19 4.172 -1.800 0.838 1.00 0.00 H new ATOM 0 HD1 TYR A 19 1.903 -0.978 0.289 1.00 0.00 H new ATOM 0 HD2 TYR A 19 2.524 -3.985 3.313 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -0.386 -0.571 1.159 1.00 0.00 H new ATOM 0 HE2 TYR A 19 0.226 -3.590 4.178 1.00 0.00 H new ATOM 0 HH TYR A 19 -1.676 -2.420 3.953 1.00 0.00 H new ATOM 247 N SER A 20 1.690 -4.324 -0.889 1.00 0.00 N ATOM 248 CA SER A 20 0.526 -4.201 -1.776 1.00 0.00 C ATOM 249 C SER A 20 -0.812 -4.338 -1.041 1.00 0.00 C ATOM 250 O SER A 20 -0.920 -5.005 -0.008 1.00 0.00 O ATOM 251 CB SER A 20 0.610 -5.208 -2.929 1.00 0.00 C ATOM 252 OG SER A 20 0.676 -6.543 -2.450 1.00 0.00 O ATOM 0 H SER A 20 1.586 -5.065 -0.196 1.00 0.00 H new ATOM 0 HA SER A 20 0.557 -3.189 -2.180 1.00 0.00 H new ATOM 0 HB2 SER A 20 -0.260 -5.095 -3.576 1.00 0.00 H new ATOM 0 HB3 SER A 20 1.489 -4.994 -3.537 1.00 0.00 H new ATOM 0 HG SER A 20 0.727 -7.161 -3.209 1.00 0.00 H new ATOM 258 N THR A 21 -1.850 -3.690 -1.582 1.00 0.00 N ATOM 259 CA THR A 21 -3.225 -3.692 -1.045 1.00 0.00 C ATOM 260 C THR A 21 -4.243 -3.315 -2.131 1.00 0.00 C ATOM 261 O THR A 21 -3.919 -2.511 -3.007 1.00 0.00 O ATOM 262 CB THR A 21 -3.342 -2.724 0.148 1.00 0.00 C ATOM 263 OG1 THR A 21 -4.674 -2.649 0.613 1.00 0.00 O ATOM 264 CG2 THR A 21 -2.918 -1.292 -0.167 1.00 0.00 C ATOM 0 H THR A 21 -1.759 -3.132 -2.431 1.00 0.00 H new ATOM 0 HA THR A 21 -3.447 -4.703 -0.702 1.00 0.00 H new ATOM 0 HB THR A 21 -2.666 -3.140 0.895 1.00 0.00 H new ATOM 0 HG1 THR A 21 -4.675 -2.460 1.575 1.00 0.00 H new ATOM 0 HG21 THR A 21 -3.030 -0.675 0.724 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.876 -1.283 -0.486 1.00 0.00 H new ATOM 0 HG23 THR A 21 -3.545 -0.894 -0.965 1.00 0.00 H new ATOM 272 N PRO A 22 -5.480 -3.848 -2.115 1.00 0.00 N ATOM 273 CA PRO A 22 -6.529 -3.438 -3.050 1.00 0.00 C ATOM 274 C PRO A 22 -7.144 -2.057 -2.731 1.00 0.00 C ATOM 275 O PRO A 22 -7.941 -1.557 -3.527 1.00 0.00 O ATOM 276 CB PRO A 22 -7.564 -4.565 -2.995 1.00 0.00 C ATOM 277 CG PRO A 22 -7.448 -5.072 -1.558 1.00 0.00 C ATOM 278 CD PRO A 22 -5.955 -4.934 -1.265 1.00 0.00 C ATOM 0 HA PRO A 22 -6.123 -3.299 -4.052 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -8.568 -4.201 -3.214 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -7.344 -5.350 -3.718 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -8.051 -4.479 -0.871 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -7.784 -6.105 -1.466 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -5.783 -4.710 -0.212 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -5.426 -5.862 -1.484 1.00 0.00 H new ATOM 286 N ASP A 23 -6.807 -1.429 -1.595 1.00 0.00 N ATOM 287 CA ASP A 23 -7.424 -0.176 -1.132 1.00 0.00 C ATOM 288 C ASP A 23 -6.477 1.044 -1.187 1.00 0.00 C ATOM 289 O ASP A 23 -5.370 1.027 -0.643 1.00 0.00 O ATOM 290 CB ASP A 23 -7.955 -0.369 0.293 1.00 0.00 C ATOM 291 CG ASP A 23 -8.913 0.759 0.688 1.00 0.00 C ATOM 292 OD1 ASP A 23 -8.417 1.813 1.138 1.00 0.00 O ATOM 293 OD2 ASP A 23 -10.144 0.597 0.522 1.00 0.00 O ATOM 0 H ASP A 23 -6.088 -1.782 -0.963 1.00 0.00 H new ATOM 0 HA ASP A 23 -8.239 0.047 -1.821 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -8.469 -1.327 0.365 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -7.120 -0.402 0.993 1.00 0.00 H new ATOM 298 N LYS A 24 -6.949 2.146 -1.784 1.00 0.00 N ATOM 299 CA LYS A 24 -6.241 3.437 -1.876 1.00 0.00 C ATOM 300 C LYS A 24 -5.844 4.008 -0.509 1.00 0.00 C ATOM 301 O LYS A 24 -4.723 4.484 -0.342 1.00 0.00 O ATOM 302 CB LYS A 24 -7.166 4.411 -2.635 1.00 0.00 C ATOM 303 CG LYS A 24 -6.690 5.876 -2.666 1.00 0.00 C ATOM 304 CD LYS A 24 -7.754 6.765 -3.327 1.00 0.00 C ATOM 305 CE LYS A 24 -7.400 8.247 -3.153 1.00 0.00 C ATOM 306 NZ LYS A 24 -8.541 9.124 -3.521 1.00 0.00 N ATOM 0 H LYS A 24 -7.865 2.168 -2.233 1.00 0.00 H new ATOM 0 HA LYS A 24 -5.300 3.290 -2.406 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -7.275 4.059 -3.661 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -8.156 4.377 -2.180 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -6.494 6.224 -1.652 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -5.751 5.950 -3.215 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -7.829 6.525 -4.388 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -8.730 6.564 -2.885 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -7.114 8.435 -2.118 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -6.537 8.492 -3.772 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -8.243 10.119 -3.474 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -8.852 8.901 -4.488 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -9.328 8.966 -2.859 1.00 0.00 H new ATOM 320 N TYR A 25 -6.739 3.964 0.473 1.00 0.00 N ATOM 321 CA TYR A 25 -6.531 4.580 1.786 1.00 0.00 C ATOM 322 C TYR A 25 -5.685 3.687 2.702 1.00 0.00 C ATOM 323 O TYR A 25 -4.877 4.209 3.473 1.00 0.00 O ATOM 324 CB TYR A 25 -7.885 4.991 2.378 1.00 0.00 C ATOM 325 CG TYR A 25 -8.674 5.886 1.435 1.00 0.00 C ATOM 326 CD1 TYR A 25 -8.268 7.222 1.234 1.00 0.00 C ATOM 327 CD2 TYR A 25 -9.752 5.362 0.692 1.00 0.00 C ATOM 328 CE1 TYR A 25 -8.928 8.026 0.284 1.00 0.00 C ATOM 329 CE2 TYR A 25 -10.418 6.167 -0.254 1.00 0.00 C ATOM 330 CZ TYR A 25 -10.001 7.501 -0.465 1.00 0.00 C ATOM 331 OH TYR A 25 -10.607 8.274 -1.410 1.00 0.00 O ATOM 0 H TYR A 25 -7.640 3.495 0.382 1.00 0.00 H new ATOM 0 HA TYR A 25 -5.944 5.492 1.678 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -8.468 4.098 2.602 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -7.724 5.512 3.322 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -7.450 7.629 1.809 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -10.068 4.341 0.848 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -8.611 9.047 0.129 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -11.247 5.765 -0.818 1.00 0.00 H new ATOM 0 HH TYR A 25 -11.327 7.764 -1.837 1.00 0.00 H new ATOM 341 N LYS A 26 -5.766 2.353 2.554 1.00 0.00 N ATOM 342 CA LYS A 26 -4.811 1.426 3.198 1.00 0.00 C ATOM 343 C LYS A 26 -3.392 1.649 2.660 1.00 0.00 C ATOM 344 O LYS A 26 -2.440 1.641 3.438 1.00 0.00 O ATOM 345 CB LYS A 26 -5.220 -0.044 3.012 1.00 0.00 C ATOM 346 CG LYS A 26 -6.586 -0.382 3.634 1.00 0.00 C ATOM 347 CD LYS A 26 -6.896 -1.883 3.522 1.00 0.00 C ATOM 348 CE LYS A 26 -8.281 -2.174 4.115 1.00 0.00 C ATOM 349 NZ LYS A 26 -8.612 -3.623 4.051 1.00 0.00 N ATOM 0 H LYS A 26 -6.482 1.890 1.994 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.826 1.643 4.266 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.247 -0.274 1.947 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.458 -0.684 3.457 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -6.594 -0.084 4.683 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.367 0.191 3.134 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -6.865 -2.193 2.477 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -6.136 -2.461 4.048 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -8.311 -1.839 5.152 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -9.036 -1.604 3.574 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -9.555 -3.782 4.460 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -8.608 -3.937 3.059 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -7.905 -4.165 4.588 1.00 0.00 H new ATOM 363 N LEU A 27 -3.246 1.938 1.358 1.00 0.00 N ATOM 364 CA LEU A 27 -1.955 2.306 0.773 1.00 0.00 C ATOM 365 C LEU A 27 -1.448 3.650 1.305 1.00 0.00 C ATOM 366 O LEU A 27 -0.298 3.717 1.718 1.00 0.00 O ATOM 367 CB LEU A 27 -2.034 2.302 -0.761 1.00 0.00 C ATOM 368 CG LEU A 27 -0.679 2.573 -1.451 1.00 0.00 C ATOM 369 CD1 LEU A 27 0.412 1.568 -1.066 1.00 0.00 C ATOM 370 CD2 LEU A 27 -0.859 2.499 -2.963 1.00 0.00 C ATOM 0 H LEU A 27 -4.015 1.923 0.688 1.00 0.00 H new ATOM 0 HA LEU A 27 -1.228 1.553 1.077 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -2.415 1.337 -1.094 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -2.753 3.056 -1.081 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.360 3.562 -1.121 1.00 0.00 H new ATOM 0 HD11 LEU A 27 1.337 1.818 -1.587 1.00 0.00 H new ATOM 0 HD12 LEU A 27 0.580 1.607 0.010 1.00 0.00 H new ATOM 0 HD13 LEU A 27 0.097 0.563 -1.348 1.00 0.00 H new ATOM 0 HD21 LEU A 27 0.096 2.690 -3.453 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -1.216 1.507 -3.239 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -1.585 3.247 -3.280 1.00 0.00 H new ATOM 382 N GLN A 28 -2.280 4.695 1.374 1.00 0.00 N ATOM 383 CA GLN A 28 -1.886 5.991 1.959 1.00 0.00 C ATOM 384 C GLN A 28 -1.399 5.856 3.410 1.00 0.00 C ATOM 385 O GLN A 28 -0.362 6.409 3.780 1.00 0.00 O ATOM 386 CB GLN A 28 -3.063 6.976 1.900 1.00 0.00 C ATOM 387 CG GLN A 28 -3.259 7.499 0.474 1.00 0.00 C ATOM 388 CD GLN A 28 -4.346 8.568 0.346 1.00 0.00 C ATOM 389 OE1 GLN A 28 -5.092 8.877 1.267 1.00 0.00 O ATOM 390 NE2 GLN A 28 -4.476 9.185 -0.810 1.00 0.00 N ATOM 0 H GLN A 28 -3.240 4.672 1.030 1.00 0.00 H new ATOM 0 HA GLN A 28 -1.053 6.369 1.366 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -3.974 6.483 2.240 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -2.880 7.810 2.577 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -2.315 7.911 0.116 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -3.509 6.662 -0.178 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -3.864 8.942 -1.589 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -5.188 9.906 -0.926 1.00 0.00 H new ATOM 399 N ALA A 29 -2.099 5.047 4.203 1.00 0.00 N ATOM 400 CA ALA A 29 -1.697 4.689 5.566 1.00 0.00 C ATOM 401 C ALA A 29 -0.343 3.939 5.637 1.00 0.00 C ATOM 402 O ALA A 29 0.345 4.017 6.656 1.00 0.00 O ATOM 403 CB ALA A 29 -2.830 3.884 6.212 1.00 0.00 C ATOM 0 H ALA A 29 -2.976 4.614 3.914 1.00 0.00 H new ATOM 0 HA ALA A 29 -1.529 5.610 6.123 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -2.547 3.609 7.228 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -3.737 4.489 6.239 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -3.013 2.981 5.629 1.00 0.00 H new ATOM 409 N HIS A 30 0.079 3.269 4.556 1.00 0.00 N ATOM 410 CA HIS A 30 1.421 2.692 4.412 1.00 0.00 C ATOM 411 C HIS A 30 2.442 3.679 3.813 1.00 0.00 C ATOM 412 O HIS A 30 3.595 3.657 4.226 1.00 0.00 O ATOM 413 CB HIS A 30 1.320 1.393 3.601 1.00 0.00 C ATOM 414 CG HIS A 30 2.665 0.751 3.391 1.00 0.00 C ATOM 415 ND1 HIS A 30 3.319 -0.090 4.259 1.00 0.00 N ATOM 416 CD2 HIS A 30 3.508 0.994 2.346 1.00 0.00 C ATOM 417 CE1 HIS A 30 4.534 -0.351 3.753 1.00 0.00 C ATOM 418 NE2 HIS A 30 4.716 0.307 2.584 1.00 0.00 N ATOM 0 H HIS A 30 -0.515 3.110 3.742 1.00 0.00 H new ATOM 0 HA HIS A 30 1.806 2.465 5.406 1.00 0.00 H new ATOM 0 HB2 HIS A 30 0.662 0.694 4.117 1.00 0.00 H new ATOM 0 HB3 HIS A 30 0.865 1.605 2.634 1.00 0.00 H new ATOM 0 HD1 HIS A 30 2.946 -0.453 5.136 1.00 0.00 H new ATOM 0 HD2 HIS A 30 3.288 1.607 1.485 1.00 0.00 H new ATOM 0 HE1 HIS A 30 5.266 -0.997 4.215 1.00 0.00 H new ATOM 426 N LEU A 31 2.077 4.602 2.915 1.00 0.00 N ATOM 427 CA LEU A 31 3.006 5.651 2.449 1.00 0.00 C ATOM 428 C LEU A 31 3.545 6.479 3.632 1.00 0.00 C ATOM 429 O LEU A 31 4.732 6.810 3.665 1.00 0.00 O ATOM 430 CB LEU A 31 2.334 6.577 1.421 1.00 0.00 C ATOM 431 CG LEU A 31 1.844 5.924 0.116 1.00 0.00 C ATOM 432 CD1 LEU A 31 1.242 6.990 -0.800 1.00 0.00 C ATOM 433 CD2 LEU A 31 2.953 5.206 -0.649 1.00 0.00 C ATOM 0 H LEU A 31 1.149 4.648 2.495 1.00 0.00 H new ATOM 0 HA LEU A 31 3.844 5.150 1.964 1.00 0.00 H new ATOM 0 HB2 LEU A 31 1.482 7.057 1.902 1.00 0.00 H new ATOM 0 HB3 LEU A 31 3.040 7.366 1.162 1.00 0.00 H new ATOM 0 HG LEU A 31 1.101 5.181 0.404 1.00 0.00 H new ATOM 0 HD11 LEU A 31 0.896 6.524 -1.723 1.00 0.00 H new ATOM 0 HD12 LEU A 31 0.401 7.468 -0.298 1.00 0.00 H new ATOM 0 HD13 LEU A 31 1.999 7.739 -1.033 1.00 0.00 H new ATOM 0 HD21 LEU A 31 2.543 4.767 -1.559 1.00 0.00 H new ATOM 0 HD22 LEU A 31 3.735 5.919 -0.911 1.00 0.00 H new ATOM 0 HD23 LEU A 31 3.375 4.418 -0.025 1.00 0.00 H new ATOM 445 N LYS A 32 2.709 6.706 4.656 1.00 0.00 N ATOM 446 CA LYS A 32 3.079 7.358 5.926 1.00 0.00 C ATOM 447 C LYS A 32 4.215 6.666 6.696 1.00 0.00 C ATOM 448 O LYS A 32 4.889 7.341 7.474 1.00 0.00 O ATOM 449 CB LYS A 32 1.832 7.509 6.814 1.00 0.00 C ATOM 450 CG LYS A 32 0.873 8.584 6.275 1.00 0.00 C ATOM 451 CD LYS A 32 -0.375 8.705 7.160 1.00 0.00 C ATOM 452 CE LYS A 32 -1.312 9.779 6.596 1.00 0.00 C ATOM 453 NZ LYS A 32 -2.519 9.954 7.448 1.00 0.00 N ATOM 0 H LYS A 32 1.727 6.434 4.625 1.00 0.00 H new ATOM 0 HA LYS A 32 3.476 8.337 5.658 1.00 0.00 H new ATOM 0 HB2 LYS A 32 1.310 6.554 6.874 1.00 0.00 H new ATOM 0 HB3 LYS A 32 2.137 7.769 7.828 1.00 0.00 H new ATOM 0 HG2 LYS A 32 1.386 9.545 6.231 1.00 0.00 H new ATOM 0 HG3 LYS A 32 0.577 8.334 5.256 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -0.892 7.747 7.207 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -0.085 8.961 8.179 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -0.778 10.726 6.522 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -1.616 9.504 5.586 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -3.131 10.688 7.037 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -3.041 9.056 7.498 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -2.230 10.240 8.405 1.00 0.00 H new ATOM 467 N VAL A 33 4.501 5.374 6.467 1.00 0.00 N ATOM 468 CA VAL A 33 5.666 4.700 7.079 1.00 0.00 C ATOM 469 C VAL A 33 7.000 5.180 6.489 1.00 0.00 C ATOM 470 O VAL A 33 8.043 5.067 7.133 1.00 0.00 O ATOM 471 CB VAL A 33 5.565 3.159 7.052 1.00 0.00 C ATOM 472 CG1 VAL A 33 4.175 2.622 7.396 1.00 0.00 C ATOM 473 CG2 VAL A 33 6.131 2.441 5.823 1.00 0.00 C ATOM 0 H VAL A 33 3.943 4.772 5.862 1.00 0.00 H new ATOM 0 HA VAL A 33 5.646 4.995 8.128 1.00 0.00 H new ATOM 0 HB VAL A 33 6.249 2.902 7.861 1.00 0.00 H new ATOM 0 HG11 VAL A 33 4.185 1.533 7.356 1.00 0.00 H new ATOM 0 HG12 VAL A 33 3.898 2.945 8.399 1.00 0.00 H new ATOM 0 HG13 VAL A 33 3.449 3.005 6.678 1.00 0.00 H new ATOM 0 HG21 VAL A 33 5.995 1.365 5.935 1.00 0.00 H new ATOM 0 HG22 VAL A 33 5.608 2.782 4.929 1.00 0.00 H new ATOM 0 HG23 VAL A 33 7.194 2.664 5.729 1.00 0.00 H new ATOM 483 N HIS A 34 6.957 5.738 5.275 1.00 0.00 N ATOM 484 CA HIS A 34 8.107 6.247 4.523 1.00 0.00 C ATOM 485 C HIS A 34 8.200 7.785 4.530 1.00 0.00 C ATOM 486 O HIS A 34 9.300 8.331 4.622 1.00 0.00 O ATOM 487 CB HIS A 34 8.023 5.720 3.082 1.00 0.00 C ATOM 488 CG HIS A 34 7.898 4.219 2.970 1.00 0.00 C ATOM 489 ND1 HIS A 34 8.876 3.299 3.263 1.00 0.00 N ATOM 490 CD2 HIS A 34 6.781 3.519 2.603 1.00 0.00 C ATOM 491 CE1 HIS A 34 8.373 2.070 3.073 1.00 0.00 C ATOM 492 NE2 HIS A 34 7.102 2.143 2.615 1.00 0.00 N ATOM 0 H HIS A 34 6.080 5.852 4.767 1.00 0.00 H new ATOM 0 HA HIS A 34 9.013 5.889 5.012 1.00 0.00 H new ATOM 0 HB2 HIS A 34 7.167 6.181 2.589 1.00 0.00 H new ATOM 0 HB3 HIS A 34 8.913 6.039 2.539 1.00 0.00 H new ATOM 0 HD2 HIS A 34 5.821 3.944 2.349 1.00 0.00 H new ATOM 0 HE1 HIS A 34 8.908 1.151 3.260 1.00 0.00 H new ATOM 0 HE2 HIS A 34 6.501 1.367 2.337 1.00 0.00 H new