USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=9 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 108:sc= -2.94 USER MOD Set 1.2: A 14 THR OG1 : rot -161:sc= 0.436 USER MOD Set 1.3: A 17 CYS SG : rot 127:sc= 0.943 USER MOD Set 1.4: A 30 HIS : no HD1:sc= -1.85 K(o=-3.6,f=-7.9) USER MOD Set 1.5: A 34 HIS :FLIP no HE2:sc= -0.231 F(o=-7.2,f=-3.6) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 TYR OH : rot 165:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= -0.709 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= -0.0219 X(o=-0.022,f=-0.041) USER MOD Single : A 32 LYS NZ :NH3+ 155:sc= 0.283 (180deg=0.0976) USER MOD ----------------------------------------------------------------- ATOM 104 N LEU A 10 -3.723 -7.244 -3.458 1.00 0.00 N ATOM 105 CA LEU A 10 -2.703 -6.435 -4.116 1.00 0.00 C ATOM 106 C LEU A 10 -1.437 -6.359 -3.267 1.00 0.00 C ATOM 107 O LEU A 10 -1.416 -5.710 -2.221 1.00 0.00 O ATOM 108 CB LEU A 10 -3.236 -5.026 -4.384 1.00 0.00 C ATOM 109 CG LEU A 10 -4.576 -4.944 -5.116 1.00 0.00 C ATOM 110 CD1 LEU A 10 -5.129 -3.529 -5.058 1.00 0.00 C ATOM 111 CD2 LEU A 10 -4.424 -5.401 -6.559 1.00 0.00 C ATOM 0 HA LEU A 10 -2.454 -6.910 -5.065 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.334 -4.508 -3.430 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.492 -4.482 -4.967 1.00 0.00 H new ATOM 0 HG LEU A 10 -5.282 -5.609 -4.618 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -6.083 -3.489 -5.584 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -5.276 -3.238 -4.018 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.425 -2.844 -5.531 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.387 -5.336 -7.065 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -3.703 -4.762 -7.069 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -4.073 -6.433 -6.579 1.00 0.00 H new ATOM 123 N LYS A 11 -0.383 -7.024 -3.726 1.00 0.00 N ATOM 124 CA LYS A 11 0.889 -7.030 -3.012 1.00 0.00 C ATOM 125 C LYS A 11 1.704 -5.784 -3.343 1.00 0.00 C ATOM 126 O LYS A 11 2.094 -5.571 -4.492 1.00 0.00 O ATOM 127 CB LYS A 11 1.690 -8.285 -3.366 1.00 0.00 C ATOM 128 CG LYS A 11 1.025 -9.576 -2.920 1.00 0.00 C ATOM 129 CD LYS A 11 2.010 -10.733 -2.901 1.00 0.00 C ATOM 130 CE LYS A 11 2.921 -10.669 -1.684 1.00 0.00 C ATOM 131 NZ LYS A 11 3.911 -11.782 -1.673 1.00 0.00 N ATOM 0 H LYS A 11 -0.384 -7.566 -4.590 1.00 0.00 H new ATOM 0 HA LYS A 11 0.677 -7.031 -1.943 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.841 -8.318 -4.445 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.677 -8.217 -2.908 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.600 -9.443 -1.925 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.199 -9.811 -3.591 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.465 -11.677 -2.899 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.612 -10.715 -3.809 1.00 0.00 H new ATOM 0 HE2 LYS A 11 3.447 -9.715 -1.674 1.00 0.00 H new ATOM 0 HE3 LYS A 11 2.318 -10.710 -0.777 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 4.513 -11.703 -0.828 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 3.409 -12.693 -1.657 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.503 -11.728 -2.526 1.00 0.00 H new ATOM 145 N CYS A 12 1.961 -4.964 -2.329 1.00 0.00 N ATOM 146 CA CYS A 12 2.731 -3.740 -2.511 1.00 0.00 C ATOM 147 C CYS A 12 3.915 -3.976 -3.445 1.00 0.00 C ATOM 148 O CYS A 12 4.611 -4.988 -3.362 1.00 0.00 O ATOM 149 CB CYS A 12 3.227 -3.220 -1.161 1.00 0.00 C ATOM 150 SG CYS A 12 4.361 -1.799 -1.283 1.00 0.00 S ATOM 0 H CYS A 12 1.647 -5.126 -1.372 1.00 0.00 H new ATOM 0 HA CYS A 12 2.078 -2.993 -2.963 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.367 -2.934 -0.556 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.732 -4.030 -0.635 1.00 0.00 H new ATOM 0 HG CYS A 12 3.752 -0.722 -0.884 1.00 0.00 H new ATOM 155 N PRO A 13 4.149 -3.020 -4.356 1.00 0.00 N ATOM 156 CA PRO A 13 5.249 -3.100 -5.322 1.00 0.00 C ATOM 157 C PRO A 13 6.614 -2.942 -4.661 1.00 0.00 C ATOM 158 O PRO A 13 7.602 -3.528 -5.105 1.00 0.00 O ATOM 159 CB PRO A 13 4.975 -1.928 -6.269 1.00 0.00 C ATOM 160 CG PRO A 13 4.189 -0.959 -5.455 1.00 0.00 C ATOM 161 CD PRO A 13 3.360 -1.786 -4.512 1.00 0.00 C ATOM 0 HA PRO A 13 5.285 -4.069 -5.819 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.903 -1.483 -6.627 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.417 -2.251 -7.148 1.00 0.00 H new ATOM 0 HG2 PRO A 13 4.848 -0.285 -4.907 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.556 -0.339 -6.090 1.00 0.00 H new ATOM 0 HD2 PRO A 13 3.212 -1.280 -3.558 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.371 -1.991 -4.921 1.00 0.00 H new ATOM 169 N THR A 14 6.663 -2.147 -3.597 1.00 0.00 N ATOM 170 CA THR A 14 7.907 -1.912 -2.875 1.00 0.00 C ATOM 171 C THR A 14 8.640 -3.220 -2.603 1.00 0.00 C ATOM 172 O THR A 14 8.083 -4.143 -2.008 1.00 0.00 O ATOM 173 CB THR A 14 7.653 -1.191 -1.538 1.00 0.00 C ATOM 174 OG1 THR A 14 7.065 0.093 -1.777 1.00 0.00 O ATOM 175 CG2 THR A 14 8.949 -1.023 -0.759 1.00 0.00 C ATOM 0 H THR A 14 5.855 -1.655 -3.216 1.00 0.00 H new ATOM 0 HA THR A 14 8.526 -1.277 -3.509 1.00 0.00 H new ATOM 0 HB THR A 14 6.968 -1.800 -0.947 1.00 0.00 H new ATOM 0 HG1 THR A 14 7.174 0.656 -0.982 1.00 0.00 H new ATOM 0 HG21 THR A 14 8.745 -0.511 0.181 1.00 0.00 H new ATOM 0 HG22 THR A 14 9.379 -2.003 -0.553 1.00 0.00 H new ATOM 0 HG23 THR A 14 9.653 -0.434 -1.347 1.00 0.00 H new ATOM 183 N ASP A 15 9.892 -3.293 -3.040 1.00 0.00 N ATOM 184 CA ASP A 15 10.703 -4.489 -2.841 1.00 0.00 C ATOM 185 C ASP A 15 10.877 -4.787 -1.355 1.00 0.00 C ATOM 186 O ASP A 15 11.257 -3.913 -0.577 1.00 0.00 O ATOM 187 CB ASP A 15 12.071 -4.319 -3.504 1.00 0.00 C ATOM 188 CG ASP A 15 12.009 -4.480 -5.010 1.00 0.00 C ATOM 189 OD1 ASP A 15 11.110 -5.200 -5.494 1.00 0.00 O ATOM 190 OD2 ASP A 15 12.859 -3.885 -5.705 1.00 0.00 O ATOM 0 H ASP A 15 10.368 -2.538 -3.534 1.00 0.00 H new ATOM 0 HA ASP A 15 10.186 -5.330 -3.303 1.00 0.00 H new ATOM 0 HB2 ASP A 15 12.468 -3.333 -3.263 1.00 0.00 H new ATOM 0 HB3 ASP A 15 12.765 -5.052 -3.092 1.00 0.00 H new ATOM 195 N GLY A 16 10.596 -6.028 -0.969 1.00 0.00 N ATOM 196 CA GLY A 16 10.726 -6.418 0.423 1.00 0.00 C ATOM 197 C GLY A 16 9.425 -6.278 1.188 1.00 0.00 C ATOM 198 O GLY A 16 9.060 -7.155 1.973 1.00 0.00 O ATOM 0 H GLY A 16 10.281 -6.769 -1.595 1.00 0.00 H new ATOM 0 HA2 GLY A 16 11.066 -7.452 0.477 1.00 0.00 H new ATOM 0 HA3 GLY A 16 11.492 -5.805 0.899 1.00 0.00 H new ATOM 202 N CYS A 17 8.724 -5.173 0.963 1.00 0.00 N ATOM 203 CA CYS A 17 7.457 -4.919 1.639 1.00 0.00 C ATOM 204 C CYS A 17 6.506 -6.101 1.474 1.00 0.00 C ATOM 205 O CYS A 17 6.365 -6.650 0.381 1.00 0.00 O ATOM 206 CB CYS A 17 6.808 -3.647 1.089 1.00 0.00 C ATOM 207 SG CYS A 17 5.604 -2.879 2.220 1.00 0.00 S ATOM 0 H CYS A 17 9.012 -4.438 0.317 1.00 0.00 H new ATOM 0 HA CYS A 17 7.661 -4.785 2.701 1.00 0.00 H new ATOM 0 HB2 CYS A 17 7.590 -2.922 0.861 1.00 0.00 H new ATOM 0 HB3 CYS A 17 6.308 -3.884 0.150 1.00 0.00 H new ATOM 0 HG CYS A 17 5.912 -1.629 2.398 1.00 0.00 H new ATOM 212 N ASP A 18 5.857 -6.487 2.567 1.00 0.00 N ATOM 213 CA ASP A 18 4.918 -7.603 2.544 1.00 0.00 C ATOM 214 C ASP A 18 3.509 -7.134 2.892 1.00 0.00 C ATOM 215 O ASP A 18 2.791 -7.797 3.641 1.00 0.00 O ATOM 216 CB ASP A 18 5.363 -8.691 3.522 1.00 0.00 C ATOM 217 CG ASP A 18 6.431 -9.594 2.936 1.00 0.00 C ATOM 218 OD1 ASP A 18 7.254 -9.099 2.139 1.00 0.00 O ATOM 219 OD2 ASP A 18 6.443 -10.796 3.275 1.00 0.00 O ATOM 0 H ASP A 18 5.964 -6.044 3.480 1.00 0.00 H new ATOM 0 HA ASP A 18 4.905 -8.015 1.535 1.00 0.00 H new ATOM 0 HB2 ASP A 18 5.744 -8.225 4.431 1.00 0.00 H new ATOM 0 HB3 ASP A 18 4.500 -9.292 3.809 1.00 0.00 H new ATOM 224 N TYR A 19 3.120 -5.988 2.344 1.00 0.00 N ATOM 225 CA TYR A 19 1.798 -5.429 2.600 1.00 0.00 C ATOM 226 C TYR A 19 0.841 -5.748 1.455 1.00 0.00 C ATOM 227 O TYR A 19 1.115 -5.434 0.296 1.00 0.00 O ATOM 228 CB TYR A 19 1.890 -3.915 2.795 1.00 0.00 C ATOM 229 CG TYR A 19 0.544 -3.233 2.890 1.00 0.00 C ATOM 230 CD1 TYR A 19 -0.145 -3.178 4.096 1.00 0.00 C ATOM 231 CD2 TYR A 19 -0.040 -2.644 1.775 1.00 0.00 C ATOM 232 CE1 TYR A 19 -1.375 -2.557 4.188 1.00 0.00 C ATOM 233 CE2 TYR A 19 -1.269 -2.020 1.859 1.00 0.00 C ATOM 234 CZ TYR A 19 -1.933 -1.979 3.067 1.00 0.00 C ATOM 235 OH TYR A 19 -3.158 -1.359 3.154 1.00 0.00 O ATOM 0 H TYR A 19 3.701 -5.428 1.720 1.00 0.00 H new ATOM 0 HA TYR A 19 1.410 -5.883 3.512 1.00 0.00 H new ATOM 0 HB2 TYR A 19 2.457 -3.708 3.702 1.00 0.00 H new ATOM 0 HB3 TYR A 19 2.449 -3.484 1.964 1.00 0.00 H new ATOM 0 HD1 TYR A 19 0.289 -3.629 4.976 1.00 0.00 H new ATOM 0 HD2 TYR A 19 0.476 -2.675 0.827 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -1.897 -2.524 5.133 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -1.708 -1.566 0.983 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.301 -0.804 2.359 1.00 0.00 H new ATOM 245 N SER A 20 -0.283 -6.373 1.789 1.00 0.00 N ATOM 246 CA SER A 20 -1.281 -6.738 0.789 1.00 0.00 C ATOM 247 C SER A 20 -2.692 -6.509 1.321 1.00 0.00 C ATOM 248 O SER A 20 -3.004 -6.856 2.461 1.00 0.00 O ATOM 249 CB SER A 20 -1.110 -8.202 0.379 1.00 0.00 C ATOM 250 OG SER A 20 -1.139 -9.056 1.510 1.00 0.00 O ATOM 0 H SER A 20 -0.526 -6.637 2.744 1.00 0.00 H new ATOM 0 HA SER A 20 -1.133 -6.103 -0.085 1.00 0.00 H new ATOM 0 HB2 SER A 20 -1.903 -8.484 -0.314 1.00 0.00 H new ATOM 0 HB3 SER A 20 -0.165 -8.327 -0.150 1.00 0.00 H new ATOM 0 HG SER A 20 -1.029 -9.986 1.221 1.00 0.00 H new ATOM 256 N THR A 21 -3.543 -5.919 0.487 1.00 0.00 N ATOM 257 CA THR A 21 -4.921 -5.641 0.872 1.00 0.00 C ATOM 258 C THR A 21 -5.867 -5.806 -0.312 1.00 0.00 C ATOM 259 O THR A 21 -5.531 -5.492 -1.454 1.00 0.00 O ATOM 260 CB THR A 21 -5.069 -4.216 1.438 1.00 0.00 C ATOM 261 OG1 THR A 21 -6.455 -3.904 1.623 1.00 0.00 O ATOM 262 CG2 THR A 21 -4.434 -3.195 0.506 1.00 0.00 C ATOM 0 H THR A 21 -3.302 -5.625 -0.459 1.00 0.00 H new ATOM 0 HA THR A 21 -5.184 -6.361 1.647 1.00 0.00 H new ATOM 0 HB THR A 21 -4.556 -4.175 2.399 1.00 0.00 H new ATOM 0 HG1 THR A 21 -6.541 -2.997 1.985 1.00 0.00 H new ATOM 0 HG21 THR A 21 -4.551 -2.196 0.927 1.00 0.00 H new ATOM 0 HG22 THR A 21 -3.373 -3.418 0.390 1.00 0.00 H new ATOM 0 HG23 THR A 21 -4.922 -3.238 -0.468 1.00 0.00 H new ATOM 270 N PRO A 22 -7.079 -6.310 -0.037 1.00 0.00 N ATOM 271 CA PRO A 22 -8.099 -6.527 -1.067 1.00 0.00 C ATOM 272 C PRO A 22 -8.659 -5.218 -1.613 1.00 0.00 C ATOM 273 O PRO A 22 -9.439 -5.215 -2.565 1.00 0.00 O ATOM 274 CB PRO A 22 -9.188 -7.309 -0.329 1.00 0.00 C ATOM 275 CG PRO A 22 -9.021 -6.932 1.103 1.00 0.00 C ATOM 276 CD PRO A 22 -7.547 -6.707 1.302 1.00 0.00 C ATOM 0 HA PRO A 22 -7.697 -7.048 -1.936 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -10.181 -7.046 -0.694 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -9.070 -8.383 -0.472 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -9.589 -6.032 1.338 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -9.388 -7.721 1.760 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -7.355 -5.930 2.042 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -7.046 -7.610 1.651 1.00 0.00 H new ATOM 284 N ASP A 23 -8.256 -4.108 -1.004 1.00 0.00 N ATOM 285 CA ASP A 23 -8.717 -2.792 -1.431 1.00 0.00 C ATOM 286 C ASP A 23 -7.654 -2.089 -2.268 1.00 0.00 C ATOM 287 O ASP A 23 -6.474 -2.084 -1.917 1.00 0.00 O ATOM 288 CB ASP A 23 -9.076 -1.936 -0.215 1.00 0.00 C ATOM 289 CG ASP A 23 -10.528 -2.089 0.193 1.00 0.00 C ATOM 290 OD1 ASP A 23 -11.408 -1.616 -0.557 1.00 0.00 O ATOM 291 OD2 ASP A 23 -10.784 -2.681 1.261 1.00 0.00 O ATOM 0 H ASP A 23 -7.611 -4.093 -0.214 1.00 0.00 H new ATOM 0 HA ASP A 23 -9.606 -2.927 -2.046 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -8.435 -2.213 0.622 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -8.873 -0.889 -0.439 1.00 0.00 H new ATOM 296 N LYS A 24 -8.079 -1.497 -3.379 1.00 0.00 N ATOM 297 CA LYS A 24 -7.165 -0.790 -4.268 1.00 0.00 C ATOM 298 C LYS A 24 -6.774 0.563 -3.683 1.00 0.00 C ATOM 299 O LYS A 24 -5.591 0.856 -3.508 1.00 0.00 O ATOM 300 CB LYS A 24 -7.806 -0.596 -5.644 1.00 0.00 C ATOM 301 CG LYS A 24 -6.906 0.114 -6.640 1.00 0.00 C ATOM 302 CD LYS A 24 -7.681 0.570 -7.865 1.00 0.00 C ATOM 303 CE LYS A 24 -7.010 1.758 -8.538 1.00 0.00 C ATOM 304 NZ LYS A 24 -7.463 1.926 -9.946 1.00 0.00 N ATOM 0 H LYS A 24 -9.052 -1.493 -3.685 1.00 0.00 H new ATOM 0 HA LYS A 24 -6.264 -1.394 -4.376 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -8.082 -1.570 -6.047 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -8.728 -0.025 -5.529 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -6.440 0.976 -6.161 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -6.101 -0.555 -6.946 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -7.761 -0.254 -8.574 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -8.696 0.840 -7.575 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -7.229 2.666 -7.975 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -5.929 1.624 -8.518 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -6.983 2.746 -10.370 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -7.231 1.070 -10.490 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -8.491 2.080 -9.964 1.00 0.00 H new ATOM 318 N TYR A 25 -7.774 1.383 -3.380 1.00 0.00 N ATOM 319 CA TYR A 25 -7.535 2.705 -2.815 1.00 0.00 C ATOM 320 C TYR A 25 -6.572 2.627 -1.634 1.00 0.00 C ATOM 321 O TYR A 25 -5.499 3.230 -1.650 1.00 0.00 O ATOM 322 CB TYR A 25 -8.854 3.340 -2.371 1.00 0.00 C ATOM 323 CG TYR A 25 -9.802 3.626 -3.514 1.00 0.00 C ATOM 324 CD1 TYR A 25 -9.392 4.368 -4.614 1.00 0.00 C ATOM 325 CD2 TYR A 25 -11.109 3.154 -3.492 1.00 0.00 C ATOM 326 CE1 TYR A 25 -10.256 4.633 -5.659 1.00 0.00 C ATOM 327 CE2 TYR A 25 -11.979 3.412 -4.534 1.00 0.00 C ATOM 328 CZ TYR A 25 -11.548 4.152 -5.615 1.00 0.00 C ATOM 329 OH TYR A 25 -12.411 4.412 -6.655 1.00 0.00 O ATOM 0 H TYR A 25 -8.759 1.155 -3.516 1.00 0.00 H new ATOM 0 HA TYR A 25 -7.083 3.326 -3.589 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -9.346 2.677 -1.659 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -8.641 4.271 -1.845 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -8.380 4.744 -4.653 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -11.450 2.576 -2.646 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -9.922 5.214 -6.506 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -12.991 3.036 -4.502 1.00 0.00 H new ATOM 0 HH TYR A 25 -13.281 4.001 -6.468 1.00 0.00 H new ATOM 339 N LYS A 26 -6.964 1.878 -0.609 1.00 0.00 N ATOM 340 CA LYS A 26 -6.138 1.717 0.582 1.00 0.00 C ATOM 341 C LYS A 26 -4.670 1.549 0.206 1.00 0.00 C ATOM 342 O LYS A 26 -3.800 2.243 0.734 1.00 0.00 O ATOM 343 CB LYS A 26 -6.609 0.509 1.395 1.00 0.00 C ATOM 344 CG LYS A 26 -7.818 0.797 2.268 1.00 0.00 C ATOM 345 CD LYS A 26 -8.966 1.375 1.458 1.00 0.00 C ATOM 346 CE LYS A 26 -10.106 1.834 2.355 1.00 0.00 C ATOM 347 NZ LYS A 26 -11.317 2.200 1.569 1.00 0.00 N ATOM 0 H LYS A 26 -7.849 1.372 -0.579 1.00 0.00 H new ATOM 0 HA LYS A 26 -6.239 2.617 1.189 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.850 -0.306 0.712 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.790 0.165 2.026 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -8.143 -0.122 2.756 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.540 1.496 3.057 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -8.607 2.216 0.865 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -9.332 0.625 0.757 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -10.356 1.041 3.059 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -9.782 2.692 2.944 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -12.071 2.507 2.216 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -11.085 2.974 0.915 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -11.642 1.374 1.027 1.00 0.00 H new ATOM 361 N LEU A 27 -4.400 0.624 -0.709 1.00 0.00 N ATOM 362 CA LEU A 27 -3.036 0.366 -1.157 1.00 0.00 C ATOM 363 C LEU A 27 -2.348 1.660 -1.582 1.00 0.00 C ATOM 364 O LEU A 27 -1.303 2.024 -1.044 1.00 0.00 O ATOM 365 CB LEU A 27 -3.039 -0.629 -2.318 1.00 0.00 C ATOM 366 CG LEU A 27 -1.667 -1.084 -2.817 1.00 0.00 C ATOM 367 CD1 LEU A 27 -0.961 -1.914 -1.755 1.00 0.00 C ATOM 368 CD2 LEU A 27 -1.804 -1.874 -4.110 1.00 0.00 C ATOM 0 H LEU A 27 -5.108 0.040 -1.155 1.00 0.00 H new ATOM 0 HA LEU A 27 -2.481 -0.061 -0.322 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -3.603 -1.511 -2.013 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -3.576 -0.180 -3.153 1.00 0.00 H new ATOM 0 HG LEU A 27 -1.063 -0.199 -3.018 1.00 0.00 H new ATOM 0 HD11 LEU A 27 0.014 -2.229 -2.128 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -0.829 -1.315 -0.854 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -1.562 -2.793 -1.522 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -0.818 -2.189 -4.450 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -2.426 -2.752 -3.936 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -2.267 -1.247 -4.872 1.00 0.00 H new ATOM 380 N GLN A 28 -2.944 2.349 -2.550 1.00 0.00 N ATOM 381 CA GLN A 28 -2.389 3.603 -3.046 1.00 0.00 C ATOM 382 C GLN A 28 -1.844 4.449 -1.900 1.00 0.00 C ATOM 383 O GLN A 28 -0.743 4.992 -1.985 1.00 0.00 O ATOM 384 CB GLN A 28 -3.454 4.388 -3.813 1.00 0.00 C ATOM 385 CG GLN A 28 -4.021 3.638 -5.008 1.00 0.00 C ATOM 386 CD GLN A 28 -3.010 3.471 -6.125 1.00 0.00 C ATOM 387 OE1 GLN A 28 -2.424 4.444 -6.598 1.00 0.00 O ATOM 388 NE2 GLN A 28 -2.801 2.231 -6.554 1.00 0.00 N ATOM 0 H GLN A 28 -3.810 2.061 -3.006 1.00 0.00 H new ATOM 0 HA GLN A 28 -1.566 3.365 -3.720 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -4.268 4.639 -3.133 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -3.023 5.329 -4.156 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -4.366 2.656 -4.685 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -4.892 4.173 -5.388 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -3.309 1.453 -6.133 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -2.132 2.057 -7.304 1.00 0.00 H new ATOM 397 N ALA A 29 -2.622 4.556 -0.828 1.00 0.00 N ATOM 398 CA ALA A 29 -2.217 5.334 0.336 1.00 0.00 C ATOM 399 C ALA A 29 -0.987 4.726 1.001 1.00 0.00 C ATOM 400 O ALA A 29 -0.079 5.443 1.422 1.00 0.00 O ATOM 401 CB ALA A 29 -3.364 5.431 1.331 1.00 0.00 C ATOM 0 H ALA A 29 -3.537 4.113 -0.742 1.00 0.00 H new ATOM 0 HA ALA A 29 -1.957 6.338 -0.001 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -3.047 6.015 2.195 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -4.217 5.917 0.857 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -3.651 4.430 1.654 1.00 0.00 H new ATOM 407 N HIS A 30 -0.963 3.400 1.093 1.00 0.00 N ATOM 408 CA HIS A 30 0.157 2.696 1.707 1.00 0.00 C ATOM 409 C HIS A 30 1.450 2.961 0.942 1.00 0.00 C ATOM 410 O HIS A 30 2.506 3.169 1.541 1.00 0.00 O ATOM 411 CB HIS A 30 -0.123 1.194 1.756 1.00 0.00 C ATOM 412 CG HIS A 30 1.097 0.366 2.020 1.00 0.00 C ATOM 413 ND1 HIS A 30 1.495 -0.005 3.287 1.00 0.00 N ATOM 414 CD2 HIS A 30 2.007 -0.165 1.171 1.00 0.00 C ATOM 415 CE1 HIS A 30 2.599 -0.726 3.206 1.00 0.00 C ATOM 416 NE2 HIS A 30 2.930 -0.839 1.932 1.00 0.00 N ATOM 0 H HIS A 30 -1.706 2.792 0.750 1.00 0.00 H new ATOM 0 HA HIS A 30 0.275 3.069 2.724 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -0.862 0.996 2.532 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -0.565 0.884 0.809 1.00 0.00 H new ATOM 0 HD2 HIS A 30 2.007 -0.075 0.095 1.00 0.00 H new ATOM 0 HE1 HIS A 30 3.139 -1.151 4.039 1.00 0.00 H new ATOM 0 HE2 HIS A 30 3.739 -1.345 1.572 1.00 0.00 H new ATOM 424 N LEU A 31 1.361 2.950 -0.383 1.00 0.00 N ATOM 425 CA LEU A 31 2.524 3.188 -1.230 1.00 0.00 C ATOM 426 C LEU A 31 3.210 4.498 -0.858 1.00 0.00 C ATOM 427 O LEU A 31 4.352 4.746 -1.245 1.00 0.00 O ATOM 428 CB LEU A 31 2.110 3.216 -2.703 1.00 0.00 C ATOM 429 CG LEU A 31 1.254 2.043 -3.182 1.00 0.00 C ATOM 430 CD1 LEU A 31 0.773 2.279 -4.605 1.00 0.00 C ATOM 431 CD2 LEU A 31 2.035 0.740 -3.089 1.00 0.00 C ATOM 0 H LEU A 31 0.495 2.779 -0.894 1.00 0.00 H new ATOM 0 HA LEU A 31 3.230 2.372 -1.073 1.00 0.00 H new ATOM 0 HB2 LEU A 31 1.561 4.140 -2.888 1.00 0.00 H new ATOM 0 HB3 LEU A 31 3.013 3.254 -3.313 1.00 0.00 H new ATOM 0 HG LEU A 31 0.381 1.967 -2.534 1.00 0.00 H new ATOM 0 HD11 LEU A 31 0.166 1.434 -4.929 1.00 0.00 H new ATOM 0 HD12 LEU A 31 0.176 3.190 -4.641 1.00 0.00 H new ATOM 0 HD13 LEU A 31 1.633 2.383 -5.267 1.00 0.00 H new ATOM 0 HD21 LEU A 31 1.410 -0.084 -3.434 1.00 0.00 H new ATOM 0 HD22 LEU A 31 2.927 0.805 -3.712 1.00 0.00 H new ATOM 0 HD23 LEU A 31 2.328 0.565 -2.054 1.00 0.00 H new ATOM 443 N LYS A 32 2.506 5.335 -0.103 1.00 0.00 N ATOM 444 CA LYS A 32 3.047 6.619 0.326 1.00 0.00 C ATOM 445 C LYS A 32 3.904 6.458 1.577 1.00 0.00 C ATOM 446 O LYS A 32 4.824 7.241 1.817 1.00 0.00 O ATOM 447 CB LYS A 32 1.912 7.609 0.596 1.00 0.00 C ATOM 448 CG LYS A 32 0.818 7.584 -0.457 1.00 0.00 C ATOM 449 CD LYS A 32 1.314 8.123 -1.789 1.00 0.00 C ATOM 450 CE LYS A 32 0.189 8.774 -2.579 1.00 0.00 C ATOM 451 NZ LYS A 32 -0.542 7.786 -3.420 1.00 0.00 N ATOM 0 H LYS A 32 1.559 5.147 0.225 1.00 0.00 H new ATOM 0 HA LYS A 32 3.676 7.006 -0.476 1.00 0.00 H new ATOM 0 HB2 LYS A 32 1.473 7.388 1.569 1.00 0.00 H new ATOM 0 HB3 LYS A 32 2.326 8.616 0.654 1.00 0.00 H new ATOM 0 HG2 LYS A 32 0.460 6.563 -0.587 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -0.030 8.178 -0.116 1.00 0.00 H new ATOM 0 HD2 LYS A 32 2.107 8.850 -1.616 1.00 0.00 H new ATOM 0 HD3 LYS A 32 1.748 7.311 -2.373 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -0.508 9.252 -1.891 1.00 0.00 H new ATOM 0 HE3 LYS A 32 0.599 9.559 -3.214 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -1.507 8.129 -3.599 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -0.044 7.665 -4.325 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -0.586 6.873 -2.924 1.00 0.00 H new ATOM 465 N VAL A 33 3.599 5.437 2.371 1.00 0.00 N ATOM 466 CA VAL A 33 4.343 5.172 3.596 1.00 0.00 C ATOM 467 C VAL A 33 5.836 5.044 3.315 1.00 0.00 C ATOM 468 O VAL A 33 6.667 5.275 4.195 1.00 0.00 O ATOM 469 CB VAL A 33 3.850 3.886 4.286 1.00 0.00 C ATOM 470 CG1 VAL A 33 2.350 3.954 4.531 1.00 0.00 C ATOM 471 CG2 VAL A 33 4.207 2.664 3.453 1.00 0.00 C ATOM 0 H VAL A 33 2.841 4.779 2.188 1.00 0.00 H new ATOM 0 HA VAL A 33 4.172 6.020 4.260 1.00 0.00 H new ATOM 0 HB VAL A 33 4.349 3.798 5.251 1.00 0.00 H new ATOM 0 HG11 VAL A 33 2.019 3.037 5.019 1.00 0.00 H new ATOM 0 HG12 VAL A 33 2.124 4.807 5.170 1.00 0.00 H new ATOM 0 HG13 VAL A 33 1.831 4.066 3.579 1.00 0.00 H new ATOM 0 HG21 VAL A 33 3.851 1.765 3.955 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.737 2.742 2.473 1.00 0.00 H new ATOM 0 HG23 VAL A 33 5.289 2.609 3.333 1.00 0.00 H new ATOM 481 N HIS A 34 6.171 4.673 2.083 1.00 0.00 N ATOM 482 CA HIS A 34 7.566 4.515 1.685 1.00 0.00 C ATOM 483 C HIS A 34 8.154 5.846 1.225 1.00 0.00 C ATOM 484 O HIS A 34 9.182 6.292 1.734 1.00 0.00 O ATOM 485 CB HIS A 34 7.685 3.478 0.568 1.00 0.00 C ATOM 486 CG HIS A 34 6.972 2.194 0.864 1.00 0.00 C ATOM 487 ND1 HIS A 34 5.959 1.574 0.214 1.00 0.00 N flip ATOM 488 CD2 HIS A 34 7.279 1.394 1.944 1.00 0.00 C flip ATOM 489 CE1 HIS A 34 5.677 0.422 0.906 1.00 0.00 C flip ATOM 490 NE2 HIS A 34 6.488 0.337 1.945 1.00 0.00 N flip ATOM 0 H HIS A 34 5.496 4.476 1.344 1.00 0.00 H new ATOM 0 HA HIS A 34 8.129 4.170 2.552 1.00 0.00 H new ATOM 0 HB2 HIS A 34 7.286 3.901 -0.354 1.00 0.00 H new ATOM 0 HB3 HIS A 34 8.739 3.266 0.391 1.00 0.00 H new ATOM 0 HD1 HIS A 34 5.492 1.902 -0.632 1.00 0.00 H new ATOM 0 HD2 HIS A 34 8.047 1.600 2.675 1.00 0.00 H new ATOM 0 HE1 HIS A 34 4.916 -0.298 0.643 1.00 0.00 H new