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 109:sc= -2.61 USER MOD Set 1.2: A 14 THR OG1 : rot -167:sc= 0.128 USER MOD Set 1.3: A 17 CYS SG : rot 120:sc= 0.94 USER MOD Set 1.4: A 30 HIS : no HD1:sc= -1.93 K(o=-3.9,f=-9.5!) USER MOD Set 1.5: A 34 HIS :FLIP no HE2:sc= -0.446 F(o=-7.7,f=-3.9) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 TYR OH : rot 180:sc= -0.0578 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 81:sc= -0.926 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= -0.846 K(o=-0.85,f=-5.8!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 104 N LEU A 10 -3.754 -7.312 -3.310 1.00 0.00 N ATOM 105 CA LEU A 10 -2.718 -6.564 -4.014 1.00 0.00 C ATOM 106 C LEU A 10 -1.440 -6.490 -3.185 1.00 0.00 C ATOM 107 O LEU A 10 -1.412 -5.871 -2.121 1.00 0.00 O ATOM 108 CB LEU A 10 -3.212 -5.152 -4.337 1.00 0.00 C ATOM 109 CG LEU A 10 -4.544 -5.061 -5.082 1.00 0.00 C ATOM 110 CD1 LEU A 10 -5.172 -3.690 -4.887 1.00 0.00 C ATOM 111 CD2 LEU A 10 -4.349 -5.355 -6.562 1.00 0.00 C ATOM 0 HA LEU A 10 -2.496 -7.087 -4.944 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.303 -4.598 -3.403 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.450 -4.650 -4.933 1.00 0.00 H new ATOM 0 HG LEU A 10 -5.221 -5.810 -4.670 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -6.119 -3.644 -5.424 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -5.349 -3.518 -3.825 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.499 -2.924 -5.271 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.308 -5.286 -7.076 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -3.655 -4.631 -6.989 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.944 -6.360 -6.683 1.00 0.00 H new ATOM 123 N LYS A 11 -0.383 -7.125 -3.680 1.00 0.00 N ATOM 124 CA LYS A 11 0.900 -7.129 -2.988 1.00 0.00 C ATOM 125 C LYS A 11 1.690 -5.861 -3.296 1.00 0.00 C ATOM 126 O LYS A 11 2.029 -5.593 -4.449 1.00 0.00 O ATOM 127 CB LYS A 11 1.716 -8.360 -3.390 1.00 0.00 C ATOM 128 CG LYS A 11 1.176 -9.660 -2.819 1.00 0.00 C ATOM 129 CD LYS A 11 0.135 -10.282 -3.734 1.00 0.00 C ATOM 130 CE LYS A 11 0.066 -11.791 -3.555 1.00 0.00 C ATOM 131 NZ LYS A 11 -0.914 -12.180 -2.504 1.00 0.00 N ATOM 0 H LYS A 11 -0.390 -7.644 -4.558 1.00 0.00 H new ATOM 0 HA LYS A 11 0.705 -7.163 -1.916 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.738 -8.432 -4.477 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.746 -8.227 -3.058 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.997 -10.362 -2.671 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.735 -9.473 -1.840 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.842 -9.845 -3.526 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.374 -10.048 -4.771 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -0.212 -12.257 -4.501 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.053 -12.171 -3.290 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.932 -13.216 -2.412 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.636 -11.757 -1.596 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.860 -11.840 -2.769 1.00 0.00 H new ATOM 145 N CYS A 12 1.980 -5.083 -2.258 1.00 0.00 N ATOM 146 CA CYS A 12 2.731 -3.844 -2.418 1.00 0.00 C ATOM 147 C CYS A 12 3.922 -4.045 -3.350 1.00 0.00 C ATOM 148 O CYS A 12 4.635 -5.046 -3.280 1.00 0.00 O ATOM 149 CB CYS A 12 3.214 -3.337 -1.057 1.00 0.00 C ATOM 150 SG CYS A 12 4.324 -1.896 -1.152 1.00 0.00 S ATOM 0 H CYS A 12 1.706 -5.289 -1.297 1.00 0.00 H new ATOM 0 HA CYS A 12 2.068 -3.101 -2.861 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.347 -3.075 -0.450 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.731 -4.147 -0.542 1.00 0.00 H new ATOM 0 HG CYS A 12 3.702 -0.840 -0.718 1.00 0.00 H new ATOM 155 N PRO A 13 4.144 -3.070 -4.244 1.00 0.00 N ATOM 156 CA PRO A 13 5.248 -3.116 -5.207 1.00 0.00 C ATOM 157 C PRO A 13 6.608 -2.947 -4.538 1.00 0.00 C ATOM 158 O PRO A 13 7.608 -3.509 -4.988 1.00 0.00 O ATOM 159 CB PRO A 13 4.959 -1.935 -6.136 1.00 0.00 C ATOM 160 CG PRO A 13 4.154 -0.992 -5.310 1.00 0.00 C ATOM 161 CD PRO A 13 3.335 -1.848 -4.384 1.00 0.00 C ATOM 0 HA PRO A 13 5.301 -4.076 -5.720 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.881 -1.469 -6.483 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.410 -2.253 -7.022 1.00 0.00 H new ATOM 0 HG2 PRO A 13 4.799 -0.316 -4.748 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.513 -0.373 -5.938 1.00 0.00 H new ATOM 0 HD2 PRO A 13 3.174 -1.360 -3.423 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.351 -2.063 -4.801 1.00 0.00 H new ATOM 169 N THR A 14 6.640 -2.168 -3.461 1.00 0.00 N ATOM 170 CA THR A 14 7.877 -1.924 -2.731 1.00 0.00 C ATOM 171 C THR A 14 8.607 -3.229 -2.433 1.00 0.00 C ATOM 172 O THR A 14 8.110 -4.073 -1.687 1.00 0.00 O ATOM 173 CB THR A 14 7.611 -1.185 -1.406 1.00 0.00 C ATOM 174 OG1 THR A 14 7.039 0.101 -1.669 1.00 0.00 O ATOM 175 CG2 THR A 14 8.897 -1.020 -0.610 1.00 0.00 C ATOM 0 H THR A 14 5.823 -1.695 -3.075 1.00 0.00 H new ATOM 0 HA THR A 14 8.502 -1.299 -3.369 1.00 0.00 H new ATOM 0 HB THR A 14 6.912 -1.780 -0.818 1.00 0.00 H new ATOM 0 HG1 THR A 14 7.063 0.643 -0.853 1.00 0.00 H new ATOM 0 HG21 THR A 14 8.684 -0.495 0.321 1.00 0.00 H new ATOM 0 HG22 THR A 14 9.315 -2.002 -0.386 1.00 0.00 H new ATOM 0 HG23 THR A 14 9.615 -0.445 -1.194 1.00 0.00 H new ATOM 183 N ASP A 15 9.787 -3.389 -3.020 1.00 0.00 N ATOM 184 CA ASP A 15 10.587 -4.591 -2.816 1.00 0.00 C ATOM 185 C ASP A 15 10.633 -4.969 -1.339 1.00 0.00 C ATOM 186 O ASP A 15 10.160 -6.034 -0.944 1.00 0.00 O ATOM 187 CB ASP A 15 12.006 -4.383 -3.347 1.00 0.00 C ATOM 188 CG ASP A 15 12.864 -5.624 -3.208 1.00 0.00 C ATOM 189 OD1 ASP A 15 12.503 -6.664 -3.797 1.00 0.00 O ATOM 190 OD2 ASP A 15 13.898 -5.556 -2.509 1.00 0.00 O ATOM 0 H ASP A 15 10.212 -2.701 -3.642 1.00 0.00 H new ATOM 0 HA ASP A 15 10.118 -5.407 -3.367 1.00 0.00 H new ATOM 0 HB2 ASP A 15 11.959 -4.093 -4.397 1.00 0.00 H new ATOM 0 HB3 ASP A 15 12.475 -3.559 -2.809 1.00 0.00 H new ATOM 195 N GLY A 16 11.208 -4.087 -0.526 1.00 0.00 N ATOM 196 CA GLY A 16 11.308 -4.347 0.898 1.00 0.00 C ATOM 197 C GLY A 16 9.993 -4.127 1.621 1.00 0.00 C ATOM 198 O GLY A 16 9.935 -3.398 2.612 1.00 0.00 O ATOM 0 H GLY A 16 11.606 -3.198 -0.828 1.00 0.00 H new ATOM 0 HA2 GLY A 16 11.638 -5.374 1.054 1.00 0.00 H new ATOM 0 HA3 GLY A 16 12.070 -3.698 1.330 1.00 0.00 H new ATOM 202 N CYS A 17 8.934 -4.756 1.123 1.00 0.00 N ATOM 203 CA CYS A 17 7.613 -4.624 1.726 1.00 0.00 C ATOM 204 C CYS A 17 6.766 -5.864 1.456 1.00 0.00 C ATOM 205 O CYS A 17 6.849 -6.464 0.384 1.00 0.00 O ATOM 206 CB CYS A 17 6.904 -3.381 1.184 1.00 0.00 C ATOM 207 SG CYS A 17 5.516 -2.808 2.216 1.00 0.00 S ATOM 0 H CYS A 17 8.965 -5.362 0.303 1.00 0.00 H new ATOM 0 HA CYS A 17 7.741 -4.520 2.803 1.00 0.00 H new ATOM 0 HB2 CYS A 17 7.630 -2.574 1.090 1.00 0.00 H new ATOM 0 HB3 CYS A 17 6.533 -3.595 0.182 1.00 0.00 H new ATOM 0 HG CYS A 17 5.751 -1.597 2.625 1.00 0.00 H new ATOM 212 N ASP A 18 5.951 -6.241 2.435 1.00 0.00 N ATOM 213 CA ASP A 18 5.087 -7.409 2.303 1.00 0.00 C ATOM 214 C ASP A 18 3.648 -7.065 2.677 1.00 0.00 C ATOM 215 O ASP A 18 2.926 -7.892 3.234 1.00 0.00 O ATOM 216 CB ASP A 18 5.597 -8.550 3.184 1.00 0.00 C ATOM 217 CG ASP A 18 5.705 -8.151 4.643 1.00 0.00 C ATOM 218 OD1 ASP A 18 6.105 -6.999 4.915 1.00 0.00 O ATOM 219 OD2 ASP A 18 5.389 -8.990 5.512 1.00 0.00 O ATOM 0 H ASP A 18 5.870 -5.755 3.328 1.00 0.00 H new ATOM 0 HA ASP A 18 5.107 -7.729 1.261 1.00 0.00 H new ATOM 0 HB2 ASP A 18 4.926 -9.404 3.093 1.00 0.00 H new ATOM 0 HB3 ASP A 18 6.574 -8.873 2.825 1.00 0.00 H new ATOM 224 N TYR A 19 3.238 -5.840 2.367 1.00 0.00 N ATOM 225 CA TYR A 19 1.887 -5.386 2.674 1.00 0.00 C ATOM 226 C TYR A 19 0.921 -5.753 1.552 1.00 0.00 C ATOM 227 O TYR A 19 1.209 -5.540 0.374 1.00 0.00 O ATOM 228 CB TYR A 19 1.874 -3.872 2.898 1.00 0.00 C ATOM 229 CG TYR A 19 0.484 -3.279 2.941 1.00 0.00 C ATOM 230 CD1 TYR A 19 -0.248 -3.259 4.122 1.00 0.00 C ATOM 231 CD2 TYR A 19 -0.097 -2.738 1.801 1.00 0.00 C ATOM 232 CE1 TYR A 19 -1.518 -2.718 4.166 1.00 0.00 C ATOM 233 CE2 TYR A 19 -1.366 -2.194 1.836 1.00 0.00 C ATOM 234 CZ TYR A 19 -2.073 -2.187 3.020 1.00 0.00 C ATOM 235 OH TYR A 19 -3.338 -1.647 3.059 1.00 0.00 O ATOM 0 H TYR A 19 3.822 -5.144 1.903 1.00 0.00 H new ATOM 0 HA TYR A 19 1.562 -5.885 3.587 1.00 0.00 H new ATOM 0 HB2 TYR A 19 2.385 -3.647 3.834 1.00 0.00 H new ATOM 0 HB3 TYR A 19 2.441 -3.390 2.101 1.00 0.00 H new ATOM 0 HD1 TYR A 19 0.184 -3.674 5.021 1.00 0.00 H new ATOM 0 HD2 TYR A 19 0.453 -2.743 0.872 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -2.073 -2.711 5.092 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -1.802 -1.776 0.941 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.580 -1.316 2.169 1.00 0.00 H new ATOM 245 N SER A 20 -0.227 -6.307 1.927 1.00 0.00 N ATOM 246 CA SER A 20 -1.236 -6.708 0.954 1.00 0.00 C ATOM 247 C SER A 20 -2.619 -6.215 1.370 1.00 0.00 C ATOM 248 O SER A 20 -2.952 -6.190 2.555 1.00 0.00 O ATOM 249 CB SER A 20 -1.250 -8.230 0.799 1.00 0.00 C ATOM 250 OG SER A 20 -1.368 -8.869 2.058 1.00 0.00 O ATOM 0 H SER A 20 -0.482 -6.488 2.898 1.00 0.00 H new ATOM 0 HA SER A 20 -0.981 -6.255 -0.004 1.00 0.00 H new ATOM 0 HB2 SER A 20 -2.081 -8.526 0.158 1.00 0.00 H new ATOM 0 HB3 SER A 20 -0.335 -8.557 0.306 1.00 0.00 H new ATOM 0 HG SER A 20 -1.376 -9.841 1.932 1.00 0.00 H new ATOM 256 N THR A 21 -3.422 -5.824 0.385 1.00 0.00 N ATOM 257 CA THR A 21 -4.768 -5.330 0.648 1.00 0.00 C ATOM 258 C THR A 21 -5.701 -5.630 -0.520 1.00 0.00 C ATOM 259 O THR A 21 -5.325 -5.530 -1.688 1.00 0.00 O ATOM 260 CB THR A 21 -4.769 -3.813 0.913 1.00 0.00 C ATOM 261 OG1 THR A 21 -6.043 -3.405 1.423 1.00 0.00 O ATOM 262 CG2 THR A 21 -4.455 -3.041 -0.359 1.00 0.00 C ATOM 0 H THR A 21 -3.164 -5.840 -0.602 1.00 0.00 H new ATOM 0 HA THR A 21 -5.125 -5.847 1.539 1.00 0.00 H new ATOM 0 HB THR A 21 -3.997 -3.595 1.651 1.00 0.00 H new ATOM 0 HG1 THR A 21 -6.088 -3.598 2.383 1.00 0.00 H new ATOM 0 HG21 THR A 21 -4.461 -1.972 -0.147 1.00 0.00 H new ATOM 0 HG22 THR A 21 -3.471 -3.332 -0.728 1.00 0.00 H new ATOM 0 HG23 THR A 21 -5.207 -3.265 -1.116 1.00 0.00 H new ATOM 270 N PRO A 22 -6.948 -6.007 -0.201 1.00 0.00 N ATOM 271 CA PRO A 22 -7.961 -6.328 -1.211 1.00 0.00 C ATOM 272 C PRO A 22 -8.425 -5.095 -1.979 1.00 0.00 C ATOM 273 O PRO A 22 -8.736 -5.173 -3.168 1.00 0.00 O ATOM 274 CB PRO A 22 -9.112 -6.909 -0.386 1.00 0.00 C ATOM 275 CG PRO A 22 -8.946 -6.312 0.969 1.00 0.00 C ATOM 276 CD PRO A 22 -7.465 -6.148 1.171 1.00 0.00 C ATOM 0 HA PRO A 22 -7.578 -7.008 -1.971 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -10.079 -6.649 -0.817 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -9.062 -7.997 -0.348 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -9.458 -5.352 1.038 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -9.375 -6.958 1.735 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -7.237 -5.272 1.779 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -7.031 -7.010 1.678 1.00 0.00 H new ATOM 284 N ASP A 23 -8.469 -3.959 -1.293 1.00 0.00 N ATOM 285 CA ASP A 23 -8.894 -2.708 -1.911 1.00 0.00 C ATOM 286 C ASP A 23 -7.766 -2.101 -2.740 1.00 0.00 C ATOM 287 O ASP A 23 -6.590 -2.385 -2.510 1.00 0.00 O ATOM 288 CB ASP A 23 -9.350 -1.714 -0.842 1.00 0.00 C ATOM 289 CG ASP A 23 -10.419 -0.767 -1.350 1.00 0.00 C ATOM 290 OD1 ASP A 23 -10.188 -0.112 -2.388 1.00 0.00 O ATOM 291 OD2 ASP A 23 -11.488 -0.682 -0.711 1.00 0.00 O ATOM 0 H ASP A 23 -8.216 -3.878 -0.308 1.00 0.00 H new ATOM 0 HA ASP A 23 -9.732 -2.925 -2.574 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -9.733 -2.261 0.019 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -8.492 -1.137 -0.497 1.00 0.00 H new ATOM 296 N LYS A 24 -8.132 -1.264 -3.705 1.00 0.00 N ATOM 297 CA LYS A 24 -7.152 -0.616 -4.568 1.00 0.00 C ATOM 298 C LYS A 24 -6.730 0.733 -3.996 1.00 0.00 C ATOM 299 O LYS A 24 -5.570 1.131 -4.107 1.00 0.00 O ATOM 300 CB LYS A 24 -7.725 -0.429 -5.975 1.00 0.00 C ATOM 301 CG LYS A 24 -8.968 0.444 -6.014 1.00 0.00 C ATOM 302 CD LYS A 24 -9.753 0.240 -7.298 1.00 0.00 C ATOM 303 CE LYS A 24 -9.188 1.077 -8.436 1.00 0.00 C ATOM 304 NZ LYS A 24 -9.927 0.853 -9.709 1.00 0.00 N ATOM 0 H LYS A 24 -9.101 -1.019 -3.909 1.00 0.00 H new ATOM 0 HA LYS A 24 -6.273 -1.258 -4.623 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -6.960 0.013 -6.614 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -7.964 -1.406 -6.394 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -9.602 0.213 -5.158 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -8.681 1.492 -5.925 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -9.732 -0.814 -7.575 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -10.797 0.506 -7.133 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -9.236 2.133 -8.169 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -8.136 0.832 -8.579 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -9.512 1.441 -10.460 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -9.860 -0.149 -9.978 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -10.926 1.111 -9.580 1.00 0.00 H new ATOM 318 N TYR A 25 -7.679 1.432 -3.382 1.00 0.00 N ATOM 319 CA TYR A 25 -7.406 2.738 -2.793 1.00 0.00 C ATOM 320 C TYR A 25 -6.557 2.600 -1.533 1.00 0.00 C ATOM 321 O TYR A 25 -5.562 3.304 -1.359 1.00 0.00 O ATOM 322 CB TYR A 25 -8.715 3.456 -2.463 1.00 0.00 C ATOM 323 CG TYR A 25 -9.420 4.019 -3.676 1.00 0.00 C ATOM 324 CD1 TYR A 25 -8.757 4.862 -4.559 1.00 0.00 C ATOM 325 CD2 TYR A 25 -10.748 3.707 -3.940 1.00 0.00 C ATOM 326 CE1 TYR A 25 -9.397 5.380 -5.669 1.00 0.00 C ATOM 327 CE2 TYR A 25 -11.395 4.219 -5.048 1.00 0.00 C ATOM 328 CZ TYR A 25 -10.716 5.055 -5.909 1.00 0.00 C ATOM 329 OH TYR A 25 -11.356 5.568 -7.014 1.00 0.00 O ATOM 0 H TYR A 25 -8.643 1.116 -3.279 1.00 0.00 H new ATOM 0 HA TYR A 25 -6.850 3.328 -3.522 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -9.383 2.760 -1.955 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -8.509 4.267 -1.764 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -7.724 5.117 -4.375 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -11.283 3.053 -3.268 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -8.868 6.035 -6.345 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -12.427 3.966 -5.239 1.00 0.00 H new ATOM 0 HH TYR A 25 -12.280 5.241 -7.038 1.00 0.00 H new ATOM 339 N LYS A 26 -6.956 1.686 -0.655 1.00 0.00 N ATOM 340 CA LYS A 26 -6.233 1.451 0.589 1.00 0.00 C ATOM 341 C LYS A 26 -4.743 1.262 0.325 1.00 0.00 C ATOM 342 O LYS A 26 -3.901 1.735 1.091 1.00 0.00 O ATOM 343 CB LYS A 26 -6.795 0.221 1.305 1.00 0.00 C ATOM 344 CG LYS A 26 -8.128 0.471 1.990 1.00 0.00 C ATOM 345 CD LYS A 26 -9.098 1.197 1.072 1.00 0.00 C ATOM 346 CE LYS A 26 -10.436 1.436 1.754 1.00 0.00 C ATOM 347 NZ LYS A 26 -10.386 2.598 2.684 1.00 0.00 N ATOM 0 H LYS A 26 -7.778 1.095 -0.782 1.00 0.00 H new ATOM 0 HA LYS A 26 -6.363 2.326 1.226 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.913 -0.587 0.583 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.073 -0.118 2.047 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -8.562 -0.479 2.302 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.969 1.060 2.893 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -8.668 2.151 0.767 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -9.250 0.612 0.165 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -11.203 1.608 0.999 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -10.727 0.542 2.305 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -11.317 2.727 3.128 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -9.672 2.423 3.420 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -10.133 3.456 2.154 1.00 0.00 H new ATOM 361 N LEU A 27 -4.422 0.571 -0.763 1.00 0.00 N ATOM 362 CA LEU A 27 -3.032 0.321 -1.129 1.00 0.00 C ATOM 363 C LEU A 27 -2.333 1.617 -1.528 1.00 0.00 C ATOM 364 O LEU A 27 -1.227 1.901 -1.070 1.00 0.00 O ATOM 365 CB LEU A 27 -2.960 -0.685 -2.279 1.00 0.00 C ATOM 366 CG LEU A 27 -1.563 -1.188 -2.644 1.00 0.00 C ATOM 367 CD1 LEU A 27 -0.884 -1.804 -1.430 1.00 0.00 C ATOM 368 CD2 LEU A 27 -1.639 -2.195 -3.782 1.00 0.00 C ATOM 0 H LEU A 27 -5.105 0.174 -1.407 1.00 0.00 H new ATOM 0 HA LEU A 27 -2.522 -0.093 -0.259 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -3.578 -1.545 -2.022 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -3.402 -0.227 -3.164 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.967 -0.338 -2.977 1.00 0.00 H new ATOM 0 HD11 LEU A 27 0.109 -2.157 -1.708 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -0.796 -1.055 -0.643 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -1.478 -2.643 -1.067 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -0.636 -2.542 -4.028 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -2.252 -3.043 -3.477 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -2.084 -1.722 -4.657 1.00 0.00 H new ATOM 380 N GLN A 28 -2.987 2.399 -2.381 1.00 0.00 N ATOM 381 CA GLN A 28 -2.428 3.665 -2.839 1.00 0.00 C ATOM 382 C GLN A 28 -1.951 4.507 -1.660 1.00 0.00 C ATOM 383 O GLN A 28 -0.863 5.082 -1.695 1.00 0.00 O ATOM 384 CB GLN A 28 -3.467 4.442 -3.649 1.00 0.00 C ATOM 385 CG GLN A 28 -3.832 3.778 -4.967 1.00 0.00 C ATOM 386 CD GLN A 28 -2.824 4.064 -6.063 1.00 0.00 C ATOM 387 OE1 GLN A 28 -1.620 3.885 -5.877 1.00 0.00 O ATOM 388 NE2 GLN A 28 -3.312 4.511 -7.214 1.00 0.00 N ATOM 0 H GLN A 28 -3.904 2.178 -2.769 1.00 0.00 H new ATOM 0 HA GLN A 28 -1.571 3.446 -3.476 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -4.369 4.560 -3.049 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -3.085 5.443 -3.850 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -3.906 2.701 -4.819 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -4.816 4.124 -5.284 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -4.317 4.645 -7.324 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -2.682 4.721 -7.988 1.00 0.00 H new ATOM 397 N ALA A 29 -2.772 4.577 -0.618 1.00 0.00 N ATOM 398 CA ALA A 29 -2.433 5.347 0.572 1.00 0.00 C ATOM 399 C ALA A 29 -1.247 4.731 1.306 1.00 0.00 C ATOM 400 O ALA A 29 -0.583 5.396 2.102 1.00 0.00 O ATOM 401 CB ALA A 29 -3.637 5.445 1.498 1.00 0.00 C ATOM 0 H ALA A 29 -3.677 4.109 -0.574 1.00 0.00 H new ATOM 0 HA ALA A 29 -2.149 6.351 0.256 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -3.369 6.023 2.383 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -4.458 5.938 0.977 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -3.947 4.444 1.798 1.00 0.00 H new ATOM 407 N HIS A 30 -0.985 3.457 1.033 1.00 0.00 N ATOM 408 CA HIS A 30 0.122 2.751 1.668 1.00 0.00 C ATOM 409 C HIS A 30 1.424 2.989 0.909 1.00 0.00 C ATOM 410 O HIS A 30 2.471 3.229 1.512 1.00 0.00 O ATOM 411 CB HIS A 30 -0.174 1.253 1.739 1.00 0.00 C ATOM 412 CG HIS A 30 1.028 0.419 2.062 1.00 0.00 C ATOM 413 ND1 HIS A 30 1.537 0.296 3.337 1.00 0.00 N ATOM 414 CD2 HIS A 30 1.820 -0.337 1.267 1.00 0.00 C ATOM 415 CE1 HIS A 30 2.593 -0.498 3.312 1.00 0.00 C ATOM 416 NE2 HIS A 30 2.785 -0.896 2.067 1.00 0.00 N ATOM 0 H HIS A 30 -1.524 2.892 0.376 1.00 0.00 H new ATOM 0 HA HIS A 30 0.235 3.139 2.680 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -0.941 1.078 2.494 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -0.586 0.927 0.784 1.00 0.00 H new ATOM 0 HD2 HIS A 30 1.713 -0.475 0.201 1.00 0.00 H new ATOM 0 HE1 HIS A 30 3.196 -0.774 4.164 1.00 0.00 H new ATOM 0 HE2 HIS A 30 3.530 -1.518 1.752 1.00 0.00 H new ATOM 424 N LEU A 31 1.352 2.921 -0.415 1.00 0.00 N ATOM 425 CA LEU A 31 2.526 3.128 -1.257 1.00 0.00 C ATOM 426 C LEU A 31 3.251 4.414 -0.873 1.00 0.00 C ATOM 427 O LEU A 31 4.422 4.602 -1.202 1.00 0.00 O ATOM 428 CB LEU A 31 2.118 3.180 -2.730 1.00 0.00 C ATOM 429 CG LEU A 31 1.243 2.027 -3.225 1.00 0.00 C ATOM 430 CD1 LEU A 31 0.805 2.269 -4.661 1.00 0.00 C ATOM 431 CD2 LEU A 31 1.987 0.705 -3.108 1.00 0.00 C ATOM 0 H LEU A 31 0.494 2.724 -0.930 1.00 0.00 H new ATOM 0 HA LEU A 31 3.205 2.290 -1.104 1.00 0.00 H new ATOM 0 HB2 LEU A 31 1.586 4.115 -2.906 1.00 0.00 H new ATOM 0 HB3 LEU A 31 3.023 3.209 -3.336 1.00 0.00 H new ATOM 0 HG LEU A 31 0.352 1.976 -2.598 1.00 0.00 H new ATOM 0 HD11 LEU A 31 0.183 1.439 -4.997 1.00 0.00 H new ATOM 0 HD12 LEU A 31 0.234 3.196 -4.716 1.00 0.00 H new ATOM 0 HD13 LEU A 31 1.684 2.346 -5.301 1.00 0.00 H new ATOM 0 HD21 LEU A 31 1.350 -0.104 -3.465 1.00 0.00 H new ATOM 0 HD22 LEU A 31 2.895 0.744 -3.710 1.00 0.00 H new ATOM 0 HD23 LEU A 31 2.250 0.527 -2.065 1.00 0.00 H new ATOM 443 N LYS A 32 2.547 5.297 -0.172 1.00 0.00 N ATOM 444 CA LYS A 32 3.124 6.565 0.261 1.00 0.00 C ATOM 445 C LYS A 32 4.009 6.369 1.488 1.00 0.00 C ATOM 446 O LYS A 32 5.028 7.042 1.644 1.00 0.00 O ATOM 447 CB LYS A 32 2.015 7.572 0.574 1.00 0.00 C ATOM 448 CG LYS A 32 1.380 8.182 -0.664 1.00 0.00 C ATOM 449 CD LYS A 32 0.390 9.276 -0.301 1.00 0.00 C ATOM 450 CE LYS A 32 -0.306 9.829 -1.535 1.00 0.00 C ATOM 451 NZ LYS A 32 -1.379 8.918 -2.022 1.00 0.00 N ATOM 0 H LYS A 32 1.576 5.158 0.108 1.00 0.00 H new ATOM 0 HA LYS A 32 3.740 6.952 -0.551 1.00 0.00 H new ATOM 0 HB2 LYS A 32 1.242 7.077 1.162 1.00 0.00 H new ATOM 0 HB3 LYS A 32 2.425 8.370 1.193 1.00 0.00 H new ATOM 0 HG2 LYS A 32 2.158 8.593 -1.308 1.00 0.00 H new ATOM 0 HG3 LYS A 32 0.872 7.404 -1.234 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -0.354 8.880 0.391 1.00 0.00 H new ATOM 0 HD3 LYS A 32 0.910 10.082 0.217 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -0.735 10.804 -1.304 1.00 0.00 H new ATOM 0 HE3 LYS A 32 0.427 9.983 -2.327 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -1.829 9.331 -2.864 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -0.966 7.995 -2.267 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -2.092 8.791 -1.276 1.00 0.00 H new ATOM 465 N VAL A 33 3.613 5.443 2.356 1.00 0.00 N ATOM 466 CA VAL A 33 4.372 5.157 3.567 1.00 0.00 C ATOM 467 C VAL A 33 5.854 4.977 3.258 1.00 0.00 C ATOM 468 O VAL A 33 6.702 5.091 4.143 1.00 0.00 O ATOM 469 CB VAL A 33 3.848 3.892 4.272 1.00 0.00 C ATOM 470 CG1 VAL A 33 2.360 4.017 4.558 1.00 0.00 C ATOM 471 CG2 VAL A 33 4.137 2.657 3.432 1.00 0.00 C ATOM 0 H VAL A 33 2.771 4.878 2.243 1.00 0.00 H new ATOM 0 HA VAL A 33 4.244 6.013 4.230 1.00 0.00 H new ATOM 0 HB VAL A 33 4.368 3.786 5.224 1.00 0.00 H new ATOM 0 HG11 VAL A 33 2.008 3.114 5.056 1.00 0.00 H new ATOM 0 HG12 VAL A 33 2.184 4.879 5.202 1.00 0.00 H new ATOM 0 HG13 VAL A 33 1.819 4.149 3.621 1.00 0.00 H new ATOM 0 HG21 VAL A 33 3.760 1.772 3.945 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.645 2.752 2.464 1.00 0.00 H new ATOM 0 HG23 VAL A 33 5.213 2.561 3.285 1.00 0.00 H new ATOM 481 N HIS A 34 6.159 4.696 1.995 1.00 0.00 N ATOM 482 CA HIS A 34 7.540 4.501 1.568 1.00 0.00 C ATOM 483 C HIS A 34 8.133 5.802 1.035 1.00 0.00 C ATOM 484 O HIS A 34 9.032 5.789 0.194 1.00 0.00 O ATOM 485 CB HIS A 34 7.616 3.415 0.495 1.00 0.00 C ATOM 486 CG HIS A 34 6.907 2.150 0.871 1.00 0.00 C ATOM 487 ND1 HIS A 34 5.842 1.531 0.310 1.00 0.00 N flip ATOM 488 CD2 HIS A 34 7.278 1.371 1.947 1.00 0.00 C flip ATOM 489 CE1 HIS A 34 5.593 0.400 1.047 1.00 0.00 C flip ATOM 490 NE2 HIS A 34 6.474 0.326 2.029 1.00 0.00 N flip ATOM 0 H HIS A 34 5.469 4.598 1.250 1.00 0.00 H new ATOM 0 HA HIS A 34 8.121 4.186 2.435 1.00 0.00 H new ATOM 0 HB2 HIS A 34 7.188 3.800 -0.431 1.00 0.00 H new ATOM 0 HB3 HIS A 34 8.663 3.189 0.293 1.00 0.00 H new ATOM 0 HD1 HIS A 34 5.321 1.846 -0.508 1.00 0.00 H new ATOM 0 HD2 HIS A 34 8.098 1.582 2.618 1.00 0.00 H new ATOM 0 HE1 HIS A 34 4.805 -0.313 0.855 1.00 0.00 H new