USER MOD reduce.3.24.130724 H: found=0, std=0, add=202, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 199 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 15 CYS SG : rot 80:sc= -0.5 USER MOD Set 1.2: A 18 CYS SG : rot -51:sc= -0.163 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -2.02! K(o=-4.1!,f=-4.9) USER MOD Set 1.4: A 32 GLN : amide:sc= -0.15 K(o=-4.1,f=-5!) USER MOD Set 1.5: A 35 HIS : no HE2:sc= -1.29 K(o=-4.1,f=-5.7) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot -36:sc= 0.612 USER MOD Single : A 27 ASN : amide:sc= -2.6 K(o=-2.6,f=-5.6!) USER MOD Single : A 30 THR OG1 : rot 85:sc= 1.28 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -4.069 -6.904 -8.446 1.00 0.00 N ATOM 103 CA LYS A 11 -3.178 -7.216 -7.336 1.00 0.00 C ATOM 104 C LYS A 11 -3.970 -7.653 -6.108 1.00 0.00 C ATOM 105 O LYS A 11 -5.082 -7.186 -5.858 1.00 0.00 O ATOM 106 CB LYS A 11 -2.313 -6.001 -6.992 1.00 0.00 C ATOM 107 CG LYS A 11 -1.001 -5.953 -7.756 1.00 0.00 C ATOM 108 CD LYS A 11 -1.230 -5.781 -9.248 1.00 0.00 C ATOM 109 CE LYS A 11 0.078 -5.555 -9.991 1.00 0.00 C ATOM 110 NZ LYS A 11 -0.147 -5.010 -11.358 1.00 0.00 N ATOM 0 HA LYS A 11 -2.533 -8.039 -7.642 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.878 -5.092 -7.200 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.101 -6.007 -5.923 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.392 -5.129 -7.383 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.441 -6.871 -7.576 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.727 -6.666 -9.645 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.898 -4.937 -9.420 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.703 -4.866 -9.424 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.623 -6.496 -10.061 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 0.769 -4.870 -11.831 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.722 -5.679 -11.908 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.645 -4.099 -11.291 1.00 0.00 H new ATOM 124 N PRO A 12 -3.386 -8.569 -5.321 1.00 0.00 N ATOM 125 CA PRO A 12 -4.020 -9.086 -4.104 1.00 0.00 C ATOM 126 C PRO A 12 -4.093 -8.040 -2.998 1.00 0.00 C ATOM 127 O PRO A 12 -5.067 -7.983 -2.247 1.00 0.00 O ATOM 128 CB PRO A 12 -3.102 -10.239 -3.690 1.00 0.00 C ATOM 129 CG PRO A 12 -1.775 -9.895 -4.272 1.00 0.00 C ATOM 130 CD PRO A 12 -2.063 -9.169 -5.557 1.00 0.00 C ATOM 0 HA PRO A 12 -5.053 -9.386 -4.279 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.047 -10.331 -2.605 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.467 -11.192 -4.072 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -1.200 -9.268 -3.590 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -1.184 -10.793 -4.455 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -1.309 -8.410 -5.767 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.076 -9.849 -6.409 1.00 0.00 H new ATOM 138 N TYR A 13 -3.059 -7.212 -2.904 1.00 0.00 N ATOM 139 CA TYR A 13 -3.005 -6.168 -1.888 1.00 0.00 C ATOM 140 C TYR A 13 -3.370 -4.811 -2.481 1.00 0.00 C ATOM 141 O TYR A 13 -3.268 -4.602 -3.690 1.00 0.00 O ATOM 142 CB TYR A 13 -1.610 -6.105 -1.264 1.00 0.00 C ATOM 143 CG TYR A 13 -1.126 -7.433 -0.727 1.00 0.00 C ATOM 144 CD1 TYR A 13 -1.435 -7.836 0.567 1.00 0.00 C ATOM 145 CD2 TYR A 13 -0.360 -8.286 -1.513 1.00 0.00 C ATOM 146 CE1 TYR A 13 -0.995 -9.048 1.062 1.00 0.00 C ATOM 147 CE2 TYR A 13 0.083 -9.500 -1.027 1.00 0.00 C ATOM 148 CZ TYR A 13 -0.237 -9.877 0.261 1.00 0.00 C ATOM 149 OH TYR A 13 0.204 -11.086 0.750 1.00 0.00 O ATOM 0 H TYR A 13 -2.246 -7.244 -3.520 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.732 -6.413 -1.113 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.903 -5.745 -2.011 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.616 -5.376 -0.454 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -2.029 -7.190 1.196 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -0.107 -7.994 -2.522 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.243 -9.345 2.070 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.677 -10.151 -1.652 1.00 0.00 H new ATOM 0 HH TYR A 13 0.723 -11.548 0.059 1.00 0.00 H new ATOM 159 N ARG A 14 -3.796 -3.891 -1.621 1.00 0.00 N ATOM 160 CA ARG A 14 -4.177 -2.554 -2.059 1.00 0.00 C ATOM 161 C ARG A 14 -3.991 -1.540 -0.934 1.00 0.00 C ATOM 162 O ARG A 14 -4.272 -1.828 0.229 1.00 0.00 O ATOM 163 CB ARG A 14 -5.632 -2.545 -2.533 1.00 0.00 C ATOM 164 CG ARG A 14 -6.089 -1.198 -3.068 1.00 0.00 C ATOM 165 CD ARG A 14 -5.775 -1.051 -4.549 1.00 0.00 C ATOM 166 NE ARG A 14 -6.521 0.044 -5.161 1.00 0.00 N ATOM 167 CZ ARG A 14 -6.415 0.381 -6.442 1.00 0.00 C ATOM 168 NH1 ARG A 14 -5.597 -0.291 -7.241 1.00 0.00 N ATOM 169 NH2 ARG A 14 -7.128 1.390 -6.926 1.00 0.00 N ATOM 0 H ARG A 14 -3.886 -4.048 -0.617 1.00 0.00 H new ATOM 0 HA ARG A 14 -3.530 -2.272 -2.889 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -5.756 -3.297 -3.312 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -6.277 -2.835 -1.704 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -7.162 -1.087 -2.910 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -5.600 -0.399 -2.510 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -4.707 -0.878 -4.677 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -6.011 -1.982 -5.064 1.00 0.00 H new ATOM 0 HE ARG A 14 -7.159 0.580 -4.573 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -5.048 -1.068 -6.872 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -5.517 -0.031 -8.224 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -7.759 1.908 -6.314 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -7.045 1.647 -7.910 1.00 0.00 H new ATOM 183 N CYS A 15 -3.514 -0.351 -1.289 1.00 0.00 N ATOM 184 CA CYS A 15 -3.289 0.706 -0.311 1.00 0.00 C ATOM 185 C CYS A 15 -4.575 1.481 -0.042 1.00 0.00 C ATOM 186 O CYS A 15 -5.068 2.205 -0.906 1.00 0.00 O ATOM 187 CB CYS A 15 -2.199 1.660 -0.803 1.00 0.00 C ATOM 188 SG CYS A 15 -1.328 2.545 0.531 1.00 0.00 S ATOM 0 H CYS A 15 -3.276 -0.096 -2.247 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.964 0.242 0.620 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.471 1.094 -1.385 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.647 2.390 -1.477 1.00 0.00 H new ATOM 0 HG CYS A 15 -0.433 1.763 1.058 1.00 0.00 H new ATOM 193 N ALA A 16 -5.113 1.323 1.163 1.00 0.00 N ATOM 194 CA ALA A 16 -6.341 2.010 1.548 1.00 0.00 C ATOM 195 C ALA A 16 -6.097 3.503 1.742 1.00 0.00 C ATOM 196 O ALA A 16 -7.026 4.262 2.013 1.00 0.00 O ATOM 197 CB ALA A 16 -6.912 1.397 2.818 1.00 0.00 C ATOM 0 H ALA A 16 -4.718 0.726 1.889 1.00 0.00 H new ATOM 0 HA ALA A 16 -7.064 1.889 0.742 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -7.828 1.919 3.094 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -7.132 0.343 2.646 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -6.185 1.489 3.625 1.00 0.00 H new ATOM 203 N GLU A 17 -4.841 3.916 1.601 1.00 0.00 N ATOM 204 CA GLU A 17 -4.477 5.318 1.763 1.00 0.00 C ATOM 205 C GLU A 17 -4.624 6.074 0.446 1.00 0.00 C ATOM 206 O GLU A 17 -5.369 7.052 0.358 1.00 0.00 O ATOM 207 CB GLU A 17 -3.040 5.439 2.275 1.00 0.00 C ATOM 208 CG GLU A 17 -2.894 5.139 3.757 1.00 0.00 C ATOM 209 CD GLU A 17 -3.739 6.053 4.623 1.00 0.00 C ATOM 210 OE1 GLU A 17 -3.463 7.270 4.648 1.00 0.00 O ATOM 211 OE2 GLU A 17 -4.678 5.549 5.276 1.00 0.00 O ATOM 0 H GLU A 17 -4.060 3.300 1.375 1.00 0.00 H new ATOM 0 HA GLU A 17 -5.154 5.760 2.494 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -2.404 4.757 1.711 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -2.678 6.448 2.080 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -3.177 4.103 3.944 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -1.847 5.239 4.043 1.00 0.00 H new ATOM 218 N CYS A 18 -3.910 5.616 -0.576 1.00 0.00 N ATOM 219 CA CYS A 18 -3.959 6.247 -1.889 1.00 0.00 C ATOM 220 C CYS A 18 -4.735 5.384 -2.879 1.00 0.00 C ATOM 221 O CYS A 18 -5.615 5.872 -3.587 1.00 0.00 O ATOM 222 CB CYS A 18 -2.543 6.495 -2.412 1.00 0.00 C ATOM 223 SG CYS A 18 -1.505 4.999 -2.485 1.00 0.00 S ATOM 0 H CYS A 18 -3.289 4.808 -0.520 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.474 7.202 -1.786 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.606 6.929 -3.410 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.055 7.232 -1.774 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.542 4.389 -1.338 1.00 0.00 H new ATOM 228 N GLY A 19 -4.403 4.097 -2.922 1.00 0.00 N ATOM 229 CA GLY A 19 -5.078 3.187 -3.828 1.00 0.00 C ATOM 230 C GLY A 19 -4.119 2.497 -4.779 1.00 0.00 C ATOM 231 O GLY A 19 -4.461 2.226 -5.930 1.00 0.00 O ATOM 0 H GLY A 19 -3.679 3.669 -2.345 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -5.615 2.435 -3.250 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.822 3.738 -4.403 1.00 0.00 H new ATOM 235 N LYS A 20 -2.913 2.214 -4.298 1.00 0.00 N ATOM 236 CA LYS A 20 -1.900 1.553 -5.112 1.00 0.00 C ATOM 237 C LYS A 20 -2.040 0.036 -5.028 1.00 0.00 C ATOM 238 O LYS A 20 -2.530 -0.497 -4.034 1.00 0.00 O ATOM 239 CB LYS A 20 -0.499 1.972 -4.660 1.00 0.00 C ATOM 240 CG LYS A 20 0.584 1.675 -5.682 1.00 0.00 C ATOM 241 CD LYS A 20 1.834 2.501 -5.426 1.00 0.00 C ATOM 242 CE LYS A 20 3.083 1.791 -5.927 1.00 0.00 C ATOM 243 NZ LYS A 20 3.327 2.053 -7.372 1.00 0.00 N ATOM 0 H LYS A 20 -2.613 2.432 -3.348 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.047 1.858 -6.148 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.500 3.040 -4.445 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.258 1.459 -3.729 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.835 0.615 -5.650 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.208 1.884 -6.683 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.740 3.468 -5.921 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.929 2.697 -4.358 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.945 2.120 -5.347 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.981 0.718 -5.765 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.186 1.552 -7.675 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.515 1.716 -7.928 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.450 3.075 -7.524 1.00 0.00 H new ATOM 257 N ALA A 21 -1.605 -0.652 -6.079 1.00 0.00 N ATOM 258 CA ALA A 21 -1.679 -2.107 -6.122 1.00 0.00 C ATOM 259 C ALA A 21 -0.303 -2.733 -5.926 1.00 0.00 C ATOM 260 O ALA A 21 0.696 -2.235 -6.445 1.00 0.00 O ATOM 261 CB ALA A 21 -2.286 -2.566 -7.440 1.00 0.00 C ATOM 0 H ALA A 21 -1.198 -0.225 -6.911 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.320 -2.437 -5.304 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.335 -3.655 -7.458 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.291 -2.156 -7.540 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.667 -2.217 -8.267 1.00 0.00 H new ATOM 267 N PHE A 22 -0.257 -3.826 -5.172 1.00 0.00 N ATOM 268 CA PHE A 22 0.998 -4.519 -4.906 1.00 0.00 C ATOM 269 C PHE A 22 0.827 -6.029 -5.050 1.00 0.00 C ATOM 270 O PHE A 22 -0.258 -6.567 -4.830 1.00 0.00 O ATOM 271 CB PHE A 22 1.502 -4.184 -3.500 1.00 0.00 C ATOM 272 CG PHE A 22 1.718 -2.714 -3.276 1.00 0.00 C ATOM 273 CD1 PHE A 22 0.684 -1.910 -2.823 1.00 0.00 C ATOM 274 CD2 PHE A 22 2.954 -2.137 -3.517 1.00 0.00 C ATOM 275 CE1 PHE A 22 0.880 -0.558 -2.617 1.00 0.00 C ATOM 276 CE2 PHE A 22 3.156 -0.785 -3.312 1.00 0.00 C ATOM 277 CZ PHE A 22 2.117 0.005 -2.860 1.00 0.00 C ATOM 0 H PHE A 22 -1.074 -4.251 -4.734 1.00 0.00 H new ATOM 0 HA PHE A 22 1.732 -4.182 -5.638 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.784 -4.554 -2.768 1.00 0.00 H new ATOM 0 HB3 PHE A 22 2.439 -4.712 -3.323 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.285 -2.345 -2.629 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.770 -2.751 -3.869 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.066 0.058 -2.266 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.124 -0.347 -3.505 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.272 1.061 -2.697 1.00 0.00 H new ATOM 287 N THR A 23 1.908 -6.708 -5.422 1.00 0.00 N ATOM 288 CA THR A 23 1.879 -8.154 -5.597 1.00 0.00 C ATOM 289 C THR A 23 2.130 -8.874 -4.277 1.00 0.00 C ATOM 290 O THR A 23 1.513 -9.899 -3.991 1.00 0.00 O ATOM 291 CB THR A 23 2.927 -8.616 -6.628 1.00 0.00 C ATOM 292 OG1 THR A 23 2.829 -7.822 -7.815 1.00 0.00 O ATOM 293 CG2 THR A 23 2.733 -10.084 -6.976 1.00 0.00 C ATOM 0 H THR A 23 2.814 -6.279 -5.608 1.00 0.00 H new ATOM 0 HA THR A 23 0.884 -8.408 -5.962 1.00 0.00 H new ATOM 0 HB THR A 23 3.917 -8.491 -6.189 1.00 0.00 H new ATOM 0 HG1 THR A 23 3.499 -8.121 -8.465 1.00 0.00 H new ATOM 0 HG21 THR A 23 3.484 -10.387 -7.705 1.00 0.00 H new ATOM 0 HG22 THR A 23 2.837 -10.688 -6.075 1.00 0.00 H new ATOM 0 HG23 THR A 23 1.738 -10.230 -7.397 1.00 0.00 H new ATOM 301 N ASP A 24 3.040 -8.330 -3.476 1.00 0.00 N ATOM 302 CA ASP A 24 3.371 -8.919 -2.184 1.00 0.00 C ATOM 303 C ASP A 24 3.240 -7.889 -1.067 1.00 0.00 C ATOM 304 O ASP A 24 3.474 -6.698 -1.276 1.00 0.00 O ATOM 305 CB ASP A 24 4.792 -9.486 -2.208 1.00 0.00 C ATOM 306 CG ASP A 24 5.822 -8.451 -2.614 1.00 0.00 C ATOM 307 OD1 ASP A 24 5.926 -7.416 -1.924 1.00 0.00 O ATOM 308 OD2 ASP A 24 6.523 -8.675 -3.623 1.00 0.00 O ATOM 0 H ASP A 24 3.561 -7.482 -3.699 1.00 0.00 H new ATOM 0 HA ASP A 24 2.668 -9.729 -1.990 1.00 0.00 H new ATOM 0 HB2 ASP A 24 5.042 -9.875 -1.221 1.00 0.00 H new ATOM 0 HB3 ASP A 24 4.833 -10.326 -2.901 1.00 0.00 H new ATOM 313 N ARG A 25 2.863 -8.355 0.120 1.00 0.00 N ATOM 314 CA ARG A 25 2.699 -7.473 1.269 1.00 0.00 C ATOM 315 C ARG A 25 3.957 -6.642 1.502 1.00 0.00 C ATOM 316 O ARG A 25 3.908 -5.412 1.510 1.00 0.00 O ATOM 317 CB ARG A 25 2.375 -8.289 2.522 1.00 0.00 C ATOM 318 CG ARG A 25 2.293 -7.453 3.789 1.00 0.00 C ATOM 319 CD ARG A 25 2.065 -8.322 5.016 1.00 0.00 C ATOM 320 NE ARG A 25 2.634 -7.727 6.222 1.00 0.00 N ATOM 321 CZ ARG A 25 2.924 -8.420 7.317 1.00 0.00 C ATOM 322 NH1 ARG A 25 2.700 -9.726 7.358 1.00 0.00 N ATOM 323 NH2 ARG A 25 3.439 -7.806 8.375 1.00 0.00 N ATOM 0 H ARG A 25 2.666 -9.337 0.310 1.00 0.00 H new ATOM 0 HA ARG A 25 1.871 -6.795 1.060 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.426 -8.804 2.375 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.137 -9.057 2.652 1.00 0.00 H new ATOM 0 HG2 ARG A 25 3.215 -6.884 3.911 1.00 0.00 H new ATOM 0 HG3 ARG A 25 1.482 -6.731 3.698 1.00 0.00 H new ATOM 0 HD2 ARG A 25 0.995 -8.475 5.158 1.00 0.00 H new ATOM 0 HD3 ARG A 25 2.509 -9.304 4.852 1.00 0.00 H new ATOM 0 HE ARG A 25 2.819 -6.724 6.223 1.00 0.00 H new ATOM 0 HH11 ARG A 25 2.304 -10.201 6.547 1.00 0.00 H new ATOM 0 HH12 ARG A 25 2.924 -10.256 8.201 1.00 0.00 H new ATOM 0 HH21 ARG A 25 3.612 -6.801 8.347 1.00 0.00 H new ATOM 0 HH22 ARG A 25 3.661 -8.339 9.216 1.00 0.00 H new ATOM 337 N SER A 26 5.083 -7.323 1.690 1.00 0.00 N ATOM 338 CA SER A 26 6.354 -6.647 1.927 1.00 0.00 C ATOM 339 C SER A 26 6.438 -5.352 1.126 1.00 0.00 C ATOM 340 O SER A 26 6.872 -4.320 1.637 1.00 0.00 O ATOM 341 CB SER A 26 7.520 -7.566 1.557 1.00 0.00 C ATOM 342 OG SER A 26 7.551 -7.814 0.162 1.00 0.00 O ATOM 0 H SER A 26 5.141 -8.341 1.683 1.00 0.00 H new ATOM 0 HA SER A 26 6.416 -6.402 2.987 1.00 0.00 H new ATOM 0 HB2 SER A 26 8.460 -7.110 1.870 1.00 0.00 H new ATOM 0 HB3 SER A 26 7.429 -8.509 2.095 1.00 0.00 H new ATOM 0 HG SER A 26 6.635 -7.870 -0.181 1.00 0.00 H new ATOM 348 N ASN A 27 6.019 -5.414 -0.134 1.00 0.00 N ATOM 349 CA ASN A 27 6.047 -4.246 -1.007 1.00 0.00 C ATOM 350 C ASN A 27 5.094 -3.166 -0.503 1.00 0.00 C ATOM 351 O ASN A 27 5.457 -1.992 -0.420 1.00 0.00 O ATOM 352 CB ASN A 27 5.674 -4.643 -2.437 1.00 0.00 C ATOM 353 CG ASN A 27 6.882 -5.055 -3.256 1.00 0.00 C ATOM 354 OD1 ASN A 27 6.941 -6.168 -3.780 1.00 0.00 O ATOM 355 ND2 ASN A 27 7.854 -4.157 -3.369 1.00 0.00 N ATOM 0 H ASN A 27 5.656 -6.260 -0.573 1.00 0.00 H new ATOM 0 HA ASN A 27 7.060 -3.844 -1.001 1.00 0.00 H new ATOM 0 HB2 ASN A 27 4.960 -5.466 -2.408 1.00 0.00 H new ATOM 0 HB3 ASN A 27 5.176 -3.806 -2.925 1.00 0.00 H new ATOM 0 HD21 ASN A 27 8.692 -4.378 -3.907 1.00 0.00 H new ATOM 0 HD22 ASN A 27 7.762 -3.247 -2.918 1.00 0.00 H new ATOM 362 N LEU A 28 3.875 -3.572 -0.166 1.00 0.00 N ATOM 363 CA LEU A 28 2.869 -2.639 0.331 1.00 0.00 C ATOM 364 C LEU A 28 3.383 -1.885 1.553 1.00 0.00 C ATOM 365 O LEU A 28 3.415 -0.654 1.568 1.00 0.00 O ATOM 366 CB LEU A 28 1.582 -3.387 0.684 1.00 0.00 C ATOM 367 CG LEU A 28 0.456 -2.542 1.278 1.00 0.00 C ATOM 368 CD1 LEU A 28 -0.042 -1.525 0.262 1.00 0.00 C ATOM 369 CD2 LEU A 28 -0.687 -3.430 1.749 1.00 0.00 C ATOM 0 H LEU A 28 3.559 -4.540 -0.228 1.00 0.00 H new ATOM 0 HA LEU A 28 2.658 -1.916 -0.457 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.208 -3.872 -0.218 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.828 -4.178 1.392 1.00 0.00 H new ATOM 0 HG LEU A 28 0.850 -2.002 2.139 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.844 -0.933 0.703 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.778 -0.868 -0.027 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.418 -2.045 -0.619 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.480 -2.811 2.169 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.079 -3.997 0.905 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.322 -4.119 2.511 1.00 0.00 H new ATOM 381 N PHE A 29 3.787 -2.631 2.576 1.00 0.00 N ATOM 382 CA PHE A 29 4.301 -2.033 3.803 1.00 0.00 C ATOM 383 C PHE A 29 5.422 -1.044 3.497 1.00 0.00 C ATOM 384 O PHE A 29 5.467 0.054 4.052 1.00 0.00 O ATOM 385 CB PHE A 29 4.809 -3.120 4.752 1.00 0.00 C ATOM 386 CG PHE A 29 3.740 -3.684 5.644 1.00 0.00 C ATOM 387 CD1 PHE A 29 2.583 -4.223 5.106 1.00 0.00 C ATOM 388 CD2 PHE A 29 3.893 -3.676 7.021 1.00 0.00 C ATOM 389 CE1 PHE A 29 1.598 -4.742 5.924 1.00 0.00 C ATOM 390 CE2 PHE A 29 2.912 -4.194 7.845 1.00 0.00 C ATOM 391 CZ PHE A 29 1.763 -4.729 7.296 1.00 0.00 C ATOM 0 H PHE A 29 3.768 -3.651 2.580 1.00 0.00 H new ATOM 0 HA PHE A 29 3.485 -1.494 4.284 1.00 0.00 H new ATOM 0 HB2 PHE A 29 5.245 -3.928 4.165 1.00 0.00 H new ATOM 0 HB3 PHE A 29 5.607 -2.708 5.370 1.00 0.00 H new ATOM 0 HD1 PHE A 29 2.449 -4.238 4.034 1.00 0.00 H new ATOM 0 HD2 PHE A 29 4.790 -3.260 7.456 1.00 0.00 H new ATOM 0 HE1 PHE A 29 0.700 -5.158 5.492 1.00 0.00 H new ATOM 0 HE2 PHE A 29 3.044 -4.181 8.917 1.00 0.00 H new ATOM 0 HZ PHE A 29 0.995 -5.136 7.937 1.00 0.00 H new ATOM 401 N THR A 30 6.329 -1.442 2.610 1.00 0.00 N ATOM 402 CA THR A 30 7.452 -0.594 2.231 1.00 0.00 C ATOM 403 C THR A 30 6.969 0.747 1.689 1.00 0.00 C ATOM 404 O THR A 30 7.627 1.773 1.866 1.00 0.00 O ATOM 405 CB THR A 30 8.338 -1.275 1.171 1.00 0.00 C ATOM 406 OG1 THR A 30 8.877 -2.494 1.693 1.00 0.00 O ATOM 407 CG2 THR A 30 9.471 -0.356 0.742 1.00 0.00 C ATOM 0 H THR A 30 6.307 -2.347 2.140 1.00 0.00 H new ATOM 0 HA THR A 30 8.041 -0.428 3.133 1.00 0.00 H new ATOM 0 HB THR A 30 7.721 -1.495 0.300 1.00 0.00 H new ATOM 0 HG1 THR A 30 8.232 -3.220 1.561 1.00 0.00 H new ATOM 0 HG21 THR A 30 10.083 -0.858 -0.007 1.00 0.00 H new ATOM 0 HG22 THR A 30 9.057 0.559 0.318 1.00 0.00 H new ATOM 0 HG23 THR A 30 10.086 -0.109 1.607 1.00 0.00 H new ATOM 415 N HIS A 31 5.816 0.732 1.027 1.00 0.00 N ATOM 416 CA HIS A 31 5.245 1.948 0.459 1.00 0.00 C ATOM 417 C HIS A 31 4.549 2.775 1.536 1.00 0.00 C ATOM 418 O HIS A 31 4.722 3.991 1.605 1.00 0.00 O ATOM 419 CB HIS A 31 4.255 1.600 -0.653 1.00 0.00 C ATOM 420 CG HIS A 31 3.295 2.706 -0.967 1.00 0.00 C ATOM 421 ND1 HIS A 31 3.643 3.820 -1.702 1.00 0.00 N ATOM 422 CD2 HIS A 31 1.990 2.864 -0.643 1.00 0.00 C ATOM 423 CE1 HIS A 31 2.594 4.616 -1.814 1.00 0.00 C ATOM 424 NE2 HIS A 31 1.578 4.058 -1.181 1.00 0.00 N ATOM 0 H HIS A 31 5.259 -0.108 0.871 1.00 0.00 H new ATOM 0 HA HIS A 31 6.058 2.541 0.039 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.810 1.344 -1.556 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.692 0.713 -0.363 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.385 2.178 -0.068 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.571 5.562 -2.335 1.00 0.00 H new ATOM 0 HE2 HIS A 31 0.640 4.450 -1.104 1.00 0.00 H new ATOM 432 N GLN A 32 3.761 2.106 2.372 1.00 0.00 N ATOM 433 CA GLN A 32 3.038 2.780 3.443 1.00 0.00 C ATOM 434 C GLN A 32 3.947 3.756 4.184 1.00 0.00 C ATOM 435 O GLN A 32 3.476 4.693 4.828 1.00 0.00 O ATOM 436 CB GLN A 32 2.464 1.756 4.424 1.00 0.00 C ATOM 437 CG GLN A 32 1.358 0.899 3.830 1.00 0.00 C ATOM 438 CD GLN A 32 -0.013 1.529 3.983 1.00 0.00 C ATOM 439 OE1 GLN A 32 -0.165 2.564 4.632 1.00 0.00 O ATOM 440 NE2 GLN A 32 -1.021 0.906 3.383 1.00 0.00 N ATOM 0 H GLN A 32 3.607 1.099 2.328 1.00 0.00 H new ATOM 0 HA GLN A 32 2.219 3.342 2.995 1.00 0.00 H new ATOM 0 HB2 GLN A 32 3.268 1.107 4.771 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.077 2.280 5.298 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.561 0.732 2.772 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.361 -0.078 4.313 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.850 0.050 2.855 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.966 1.283 3.450 1.00 0.00 H new ATOM 449 N LYS A 33 5.252 3.530 4.087 1.00 0.00 N ATOM 450 CA LYS A 33 6.229 4.389 4.746 1.00 0.00 C ATOM 451 C LYS A 33 5.961 5.858 4.432 1.00 0.00 C ATOM 452 O LYS A 33 5.960 6.703 5.328 1.00 0.00 O ATOM 453 CB LYS A 33 7.647 4.014 4.308 1.00 0.00 C ATOM 454 CG LYS A 33 8.140 2.706 4.904 1.00 0.00 C ATOM 455 CD LYS A 33 9.658 2.638 4.918 1.00 0.00 C ATOM 456 CE LYS A 33 10.155 1.432 5.700 1.00 0.00 C ATOM 457 NZ LYS A 33 11.619 1.504 5.960 1.00 0.00 N ATOM 0 H LYS A 33 5.658 2.758 3.558 1.00 0.00 H new ATOM 0 HA LYS A 33 6.137 4.242 5.822 1.00 0.00 H new ATOM 0 HB2 LYS A 33 7.676 3.942 3.221 1.00 0.00 H new ATOM 0 HB3 LYS A 33 8.330 4.814 4.593 1.00 0.00 H new ATOM 0 HG2 LYS A 33 7.761 2.602 5.921 1.00 0.00 H new ATOM 0 HG3 LYS A 33 7.743 1.870 4.329 1.00 0.00 H new ATOM 0 HD2 LYS A 33 10.030 2.588 3.895 1.00 0.00 H new ATOM 0 HD3 LYS A 33 10.060 3.550 5.359 1.00 0.00 H new ATOM 0 HE2 LYS A 33 9.621 1.369 6.648 1.00 0.00 H new ATOM 0 HE3 LYS A 33 9.929 0.521 5.145 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 11.918 0.664 6.495 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 12.131 1.539 5.055 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 11.832 2.360 6.511 1.00 0.00 H new ATOM 471 N ILE A 34 5.734 6.154 3.157 1.00 0.00 N ATOM 472 CA ILE A 34 5.462 7.520 2.727 1.00 0.00 C ATOM 473 C ILE A 34 4.141 8.024 3.299 1.00 0.00 C ATOM 474 O ILE A 34 3.866 9.224 3.291 1.00 0.00 O ATOM 475 CB ILE A 34 5.419 7.628 1.191 1.00 0.00 C ATOM 476 CG1 ILE A 34 4.213 6.866 0.638 1.00 0.00 C ATOM 477 CG2 ILE A 34 6.710 7.099 0.586 1.00 0.00 C ATOM 478 CD1 ILE A 34 3.666 7.450 -0.646 1.00 0.00 C ATOM 0 H ILE A 34 5.733 5.466 2.404 1.00 0.00 H new ATOM 0 HA ILE A 34 6.277 8.138 3.104 1.00 0.00 H new ATOM 0 HB ILE A 34 5.317 8.678 0.918 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.498 5.829 0.463 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.423 6.857 1.389 1.00 0.00 H new ATOM 0 HG21 ILE A 34 6.664 7.182 -0.500 1.00 0.00 H new ATOM 0 HG22 ILE A 34 7.552 7.682 0.959 1.00 0.00 H new ATOM 0 HG23 ILE A 34 6.841 6.053 0.864 1.00 0.00 H new ATOM 0 HD11 ILE A 34 2.813 6.859 -0.980 1.00 0.00 H new ATOM 0 HD12 ILE A 34 3.350 8.478 -0.472 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.441 7.433 -1.412 1.00 0.00 H new ATOM 490 N HIS A 35 3.326 7.098 3.796 1.00 0.00 N ATOM 491 CA HIS A 35 2.034 7.449 4.374 1.00 0.00 C ATOM 492 C HIS A 35 2.155 7.670 5.879 1.00 0.00 C ATOM 493 O HIS A 35 1.694 8.682 6.408 1.00 0.00 O ATOM 494 CB HIS A 35 1.009 6.351 4.089 1.00 0.00 C ATOM 495 CG HIS A 35 0.475 6.379 2.690 1.00 0.00 C ATOM 496 ND1 HIS A 35 -0.238 7.443 2.178 1.00 0.00 N ATOM 497 CD2 HIS A 35 0.554 5.467 1.694 1.00 0.00 C ATOM 498 CE1 HIS A 35 -0.576 7.183 0.928 1.00 0.00 C ATOM 499 NE2 HIS A 35 -0.107 5.990 0.609 1.00 0.00 N ATOM 0 H HIS A 35 3.538 6.100 3.810 1.00 0.00 H new ATOM 0 HA HIS A 35 1.698 8.378 3.914 1.00 0.00 H new ATOM 0 HB2 HIS A 35 1.468 5.380 4.275 1.00 0.00 H new ATOM 0 HB3 HIS A 35 0.179 6.450 4.788 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -0.468 8.297 2.686 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.045 4.506 1.743 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -1.140 7.835 0.277 1.00 0.00 H new