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 -9:sc= -0.0544 USER MOD Set 1.2: A 18 CYS SG : rot -57:sc= -0.707 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -3.09! X(o=-4.7!,f=-4.7) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -0.882 K(o=-4.7,f=-6.7) 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 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=-0.054) USER MOD Single : A 30 THR OG1 : rot 76:sc= 0.527 USER MOD Single : A 32 GLN : amide:sc= -0.415 X(o=-0.41,f=-0.88) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -4.007 -6.916 -8.523 1.00 0.00 N ATOM 103 CA LYS A 11 -3.123 -7.244 -7.411 1.00 0.00 C ATOM 104 C LYS A 11 -3.926 -7.577 -6.158 1.00 0.00 C ATOM 105 O LYS A 11 -4.974 -6.990 -5.888 1.00 0.00 O ATOM 106 CB LYS A 11 -2.174 -6.077 -7.125 1.00 0.00 C ATOM 107 CG LYS A 11 -0.872 -6.148 -7.905 1.00 0.00 C ATOM 108 CD LYS A 11 -1.017 -5.536 -9.288 1.00 0.00 C ATOM 109 CE LYS A 11 -1.451 -6.572 -10.314 1.00 0.00 C ATOM 110 NZ LYS A 11 -1.121 -6.150 -11.703 1.00 0.00 N ATOM 0 HA LYS A 11 -2.538 -8.120 -7.691 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.680 -5.141 -7.363 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.949 -6.056 -6.059 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.089 -5.626 -7.355 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.558 -7.188 -7.997 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.747 -4.728 -9.254 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.068 -5.096 -9.593 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -0.964 -7.523 -10.098 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -2.525 -6.738 -10.230 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.433 -6.883 -12.372 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.606 -5.256 -11.919 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.093 -6.016 -11.790 1.00 0.00 H new ATOM 124 N PRO A 12 -3.426 -8.542 -5.372 1.00 0.00 N ATOM 125 CA PRO A 12 -4.080 -8.974 -4.134 1.00 0.00 C ATOM 126 C PRO A 12 -4.011 -7.912 -3.041 1.00 0.00 C ATOM 127 O PRO A 12 -4.840 -7.890 -2.130 1.00 0.00 O ATOM 128 CB PRO A 12 -3.283 -10.215 -3.725 1.00 0.00 C ATOM 129 CG PRO A 12 -1.941 -10.024 -4.344 1.00 0.00 C ATOM 130 CD PRO A 12 -2.181 -9.285 -5.632 1.00 0.00 C ATOM 0 HA PRO A 12 -5.143 -9.163 -4.280 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.211 -10.299 -2.641 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.759 -11.127 -4.085 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -1.284 -9.456 -3.685 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -1.456 -10.983 -4.528 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -1.355 -8.615 -5.871 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.290 -9.969 -6.474 1.00 0.00 H new ATOM 138 N TYR A 13 -3.019 -7.034 -3.138 1.00 0.00 N ATOM 139 CA TYR A 13 -2.841 -5.971 -2.156 1.00 0.00 C ATOM 140 C TYR A 13 -3.141 -4.607 -2.770 1.00 0.00 C ATOM 141 O TYR A 13 -3.093 -4.438 -3.989 1.00 0.00 O ATOM 142 CB TYR A 13 -1.415 -5.992 -1.603 1.00 0.00 C ATOM 143 CG TYR A 13 -1.034 -7.307 -0.963 1.00 0.00 C ATOM 144 CD1 TYR A 13 -1.347 -7.573 0.364 1.00 0.00 C ATOM 145 CD2 TYR A 13 -0.359 -8.284 -1.685 1.00 0.00 C ATOM 146 CE1 TYR A 13 -0.999 -8.773 0.954 1.00 0.00 C ATOM 147 CE2 TYR A 13 -0.009 -9.488 -1.104 1.00 0.00 C ATOM 148 CZ TYR A 13 -0.331 -9.728 0.215 1.00 0.00 C ATOM 149 OH TYR A 13 0.017 -10.925 0.798 1.00 0.00 O ATOM 0 H TYR A 13 -2.326 -7.037 -3.886 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.542 -6.144 -1.340 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.717 -5.775 -2.412 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.308 -5.195 -0.867 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.872 -6.829 0.945 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -0.104 -8.099 -2.718 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.248 -8.962 1.988 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.514 -10.237 -1.680 1.00 0.00 H new ATOM 0 HH TYR A 13 0.480 -11.486 0.142 1.00 0.00 H new ATOM 159 N ARG A 14 -3.448 -3.636 -1.917 1.00 0.00 N ATOM 160 CA ARG A 14 -3.756 -2.286 -2.374 1.00 0.00 C ATOM 161 C ARG A 14 -3.663 -1.288 -1.223 1.00 0.00 C ATOM 162 O ARG A 14 -4.183 -1.529 -0.134 1.00 0.00 O ATOM 163 CB ARG A 14 -5.155 -2.240 -2.991 1.00 0.00 C ATOM 164 CG ARG A 14 -5.719 -0.834 -3.117 1.00 0.00 C ATOM 165 CD ARG A 14 -6.463 -0.417 -1.857 1.00 0.00 C ATOM 166 NE ARG A 14 -7.396 0.677 -2.109 1.00 0.00 N ATOM 167 CZ ARG A 14 -8.409 0.979 -1.305 1.00 0.00 C ATOM 168 NH1 ARG A 14 -8.618 0.273 -0.203 1.00 0.00 N ATOM 169 NH2 ARG A 14 -9.215 1.990 -1.602 1.00 0.00 N ATOM 0 H ARG A 14 -3.490 -3.759 -0.905 1.00 0.00 H new ATOM 0 HA ARG A 14 -3.023 -2.010 -3.132 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -5.122 -2.699 -3.979 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -5.831 -2.840 -2.383 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -4.908 -0.132 -3.311 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -6.394 -0.787 -3.972 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -7.007 -1.273 -1.458 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -5.745 -0.113 -1.096 1.00 0.00 H new ATOM 0 HE ARG A 14 -7.263 1.240 -2.949 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -8.000 -0.504 0.029 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -9.397 0.507 0.413 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -9.057 2.536 -2.449 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -9.993 2.221 -0.984 1.00 0.00 H new ATOM 183 N CYS A 15 -2.996 -0.166 -1.473 1.00 0.00 N ATOM 184 CA CYS A 15 -2.833 0.869 -0.459 1.00 0.00 C ATOM 185 C CYS A 15 -4.169 1.534 -0.141 1.00 0.00 C ATOM 186 O CYS A 15 -4.679 2.332 -0.927 1.00 0.00 O ATOM 187 CB CYS A 15 -1.826 1.920 -0.931 1.00 0.00 C ATOM 188 SG CYS A 15 -1.049 2.864 0.420 1.00 0.00 S ATOM 0 H CYS A 15 -2.560 0.050 -2.369 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.457 0.398 0.449 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.046 1.426 -1.510 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.330 2.615 -1.603 1.00 0.00 H new ATOM 0 HG CYS A 15 -1.646 2.588 1.541 1.00 0.00 H new ATOM 193 N ALA A 16 -4.729 1.200 1.017 1.00 0.00 N ATOM 194 CA ALA A 16 -6.003 1.766 1.440 1.00 0.00 C ATOM 195 C ALA A 16 -5.899 3.276 1.626 1.00 0.00 C ATOM 196 O ALA A 16 -6.907 3.960 1.798 1.00 0.00 O ATOM 197 CB ALA A 16 -6.473 1.105 2.728 1.00 0.00 C ATOM 0 H ALA A 16 -4.320 0.540 1.679 1.00 0.00 H new ATOM 0 HA ALA A 16 -6.736 1.573 0.657 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -7.426 1.538 3.032 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -6.597 0.035 2.564 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -5.733 1.269 3.512 1.00 0.00 H new ATOM 203 N GLU A 17 -4.673 3.789 1.591 1.00 0.00 N ATOM 204 CA GLU A 17 -4.438 5.218 1.758 1.00 0.00 C ATOM 205 C GLU A 17 -4.639 5.959 0.439 1.00 0.00 C ATOM 206 O GLU A 17 -5.514 6.818 0.323 1.00 0.00 O ATOM 207 CB GLU A 17 -3.024 5.467 2.285 1.00 0.00 C ATOM 208 CG GLU A 17 -2.826 5.029 3.727 1.00 0.00 C ATOM 209 CD GLU A 17 -2.971 3.531 3.906 1.00 0.00 C ATOM 210 OE1 GLU A 17 -4.120 3.053 4.006 1.00 0.00 O ATOM 211 OE2 GLU A 17 -1.934 2.836 3.947 1.00 0.00 O ATOM 0 H GLU A 17 -3.828 3.236 1.449 1.00 0.00 H new ATOM 0 HA GLU A 17 -5.159 5.597 2.482 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -2.311 4.938 1.652 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -2.796 6.530 2.202 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -1.836 5.337 4.064 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -3.552 5.539 4.361 1.00 0.00 H new ATOM 218 N CYS A 18 -3.821 5.622 -0.553 1.00 0.00 N ATOM 219 CA CYS A 18 -3.907 6.255 -1.863 1.00 0.00 C ATOM 220 C CYS A 18 -4.726 5.401 -2.827 1.00 0.00 C ATOM 221 O CYS A 18 -5.619 5.901 -3.510 1.00 0.00 O ATOM 222 CB CYS A 18 -2.506 6.486 -2.434 1.00 0.00 C ATOM 223 SG CYS A 18 -1.465 4.991 -2.475 1.00 0.00 S ATOM 0 H CYS A 18 -3.091 4.914 -0.474 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.406 7.216 -1.742 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.598 6.880 -3.446 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.004 7.249 -1.839 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.367 4.497 -1.276 1.00 0.00 H new ATOM 228 N GLY A 19 -4.415 4.109 -2.876 1.00 0.00 N ATOM 229 CA GLY A 19 -5.131 3.207 -3.758 1.00 0.00 C ATOM 230 C GLY A 19 -4.219 2.539 -4.769 1.00 0.00 C ATOM 231 O GLY A 19 -4.627 2.261 -5.897 1.00 0.00 O ATOM 0 H GLY A 19 -3.680 3.671 -2.320 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -5.631 2.442 -3.163 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.909 3.760 -4.285 1.00 0.00 H new ATOM 235 N LYS A 20 -2.980 2.281 -4.365 1.00 0.00 N ATOM 236 CA LYS A 20 -2.006 1.642 -5.242 1.00 0.00 C ATOM 237 C LYS A 20 -2.229 0.134 -5.295 1.00 0.00 C ATOM 238 O LYS A 20 -3.150 -0.389 -4.668 1.00 0.00 O ATOM 239 CB LYS A 20 -0.584 1.941 -4.763 1.00 0.00 C ATOM 240 CG LYS A 20 0.012 3.197 -5.376 1.00 0.00 C ATOM 241 CD LYS A 20 1.525 3.222 -5.234 1.00 0.00 C ATOM 242 CE LYS A 20 2.179 3.992 -6.371 1.00 0.00 C ATOM 243 NZ LYS A 20 2.185 5.460 -6.115 1.00 0.00 N ATOM 0 H LYS A 20 -2.626 2.505 -3.435 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.137 2.047 -6.245 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.589 2.043 -3.678 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.057 1.092 -5.000 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.256 3.251 -6.431 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.414 4.076 -4.893 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.795 3.679 -4.282 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.907 2.201 -5.218 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.203 3.642 -6.505 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.648 3.788 -7.301 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.639 5.950 -6.912 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.207 5.798 -6.012 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.713 5.658 -5.241 1.00 0.00 H new ATOM 257 N ALA A 21 -1.380 -0.559 -6.047 1.00 0.00 N ATOM 258 CA ALA A 21 -1.483 -2.007 -6.179 1.00 0.00 C ATOM 259 C ALA A 21 -0.131 -2.676 -5.953 1.00 0.00 C ATOM 260 O ALA A 21 0.890 -2.227 -6.475 1.00 0.00 O ATOM 261 CB ALA A 21 -2.034 -2.375 -7.548 1.00 0.00 C ATOM 0 H ALA A 21 -0.613 -0.141 -6.574 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.171 -2.369 -5.414 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.105 -3.459 -7.632 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.024 -1.936 -7.672 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.368 -1.994 -8.323 1.00 0.00 H new ATOM 267 N PHE A 22 -0.132 -3.751 -5.172 1.00 0.00 N ATOM 268 CA PHE A 22 1.096 -4.481 -4.876 1.00 0.00 C ATOM 269 C PHE A 22 0.865 -5.987 -4.956 1.00 0.00 C ATOM 270 O PHE A 22 -0.242 -6.472 -4.720 1.00 0.00 O ATOM 271 CB PHE A 22 1.614 -4.107 -3.485 1.00 0.00 C ATOM 272 CG PHE A 22 1.973 -2.655 -3.351 1.00 0.00 C ATOM 273 CD1 PHE A 22 0.989 -1.700 -3.151 1.00 0.00 C ATOM 274 CD2 PHE A 22 3.295 -2.245 -3.423 1.00 0.00 C ATOM 275 CE1 PHE A 22 1.317 -0.363 -3.027 1.00 0.00 C ATOM 276 CE2 PHE A 22 3.629 -0.909 -3.300 1.00 0.00 C ATOM 277 CZ PHE A 22 2.639 0.033 -3.100 1.00 0.00 C ATOM 0 H PHE A 22 -0.968 -4.136 -4.733 1.00 0.00 H new ATOM 0 HA PHE A 22 1.842 -4.205 -5.621 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.854 -4.355 -2.744 1.00 0.00 H new ATOM 0 HB3 PHE A 22 2.491 -4.713 -3.257 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.046 -2.004 -3.091 1.00 0.00 H new ATOM 0 HD2 PHE A 22 4.073 -2.978 -3.577 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.541 0.372 -2.873 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.663 -0.602 -3.360 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.897 1.077 -3.001 1.00 0.00 H new ATOM 287 N THR A 23 1.920 -6.724 -5.293 1.00 0.00 N ATOM 288 CA THR A 23 1.833 -8.175 -5.407 1.00 0.00 C ATOM 289 C THR A 23 2.062 -8.847 -4.058 1.00 0.00 C ATOM 290 O THR A 23 1.335 -9.765 -3.680 1.00 0.00 O ATOM 291 CB THR A 23 2.857 -8.720 -6.420 1.00 0.00 C ATOM 292 OG1 THR A 23 2.769 -7.989 -7.648 1.00 0.00 O ATOM 293 CG2 THR A 23 2.620 -10.199 -6.686 1.00 0.00 C ATOM 0 H THR A 23 2.844 -6.340 -5.492 1.00 0.00 H new ATOM 0 HA THR A 23 0.827 -8.405 -5.758 1.00 0.00 H new ATOM 0 HB THR A 23 3.854 -8.598 -5.997 1.00 0.00 H new ATOM 0 HG1 THR A 23 3.425 -8.341 -8.286 1.00 0.00 H new ATOM 0 HG21 THR A 23 3.355 -10.562 -7.404 1.00 0.00 H new ATOM 0 HG22 THR A 23 2.717 -10.756 -5.754 1.00 0.00 H new ATOM 0 HG23 THR A 23 1.618 -10.340 -7.090 1.00 0.00 H new ATOM 301 N ASP A 24 3.077 -8.383 -3.336 1.00 0.00 N ATOM 302 CA ASP A 24 3.400 -8.939 -2.027 1.00 0.00 C ATOM 303 C ASP A 24 3.237 -7.887 -0.934 1.00 0.00 C ATOM 304 O ASP A 24 3.468 -6.700 -1.163 1.00 0.00 O ATOM 305 CB ASP A 24 4.830 -9.482 -2.019 1.00 0.00 C ATOM 306 CG ASP A 24 5.024 -10.586 -0.998 1.00 0.00 C ATOM 307 OD1 ASP A 24 4.146 -11.469 -0.906 1.00 0.00 O ATOM 308 OD2 ASP A 24 6.054 -10.567 -0.292 1.00 0.00 O ATOM 0 H ASP A 24 3.689 -7.624 -3.635 1.00 0.00 H new ATOM 0 HA ASP A 24 2.707 -9.756 -1.826 1.00 0.00 H new ATOM 0 HB2 ASP A 24 5.077 -9.861 -3.011 1.00 0.00 H new ATOM 0 HB3 ASP A 24 5.523 -8.668 -1.806 1.00 0.00 H new ATOM 313 N ARG A 25 2.835 -8.331 0.252 1.00 0.00 N ATOM 314 CA ARG A 25 2.638 -7.428 1.379 1.00 0.00 C ATOM 315 C ARG A 25 3.915 -6.648 1.681 1.00 0.00 C ATOM 316 O ARG A 25 3.886 -5.428 1.843 1.00 0.00 O ATOM 317 CB ARG A 25 2.202 -8.212 2.618 1.00 0.00 C ATOM 318 CG ARG A 25 1.874 -7.330 3.812 1.00 0.00 C ATOM 319 CD ARG A 25 1.520 -8.160 5.037 1.00 0.00 C ATOM 320 NE ARG A 25 2.609 -9.050 5.429 1.00 0.00 N ATOM 321 CZ ARG A 25 2.617 -9.749 6.558 1.00 0.00 C ATOM 322 NH1 ARG A 25 1.598 -9.662 7.402 1.00 0.00 N ATOM 323 NH2 ARG A 25 3.645 -10.537 6.845 1.00 0.00 N ATOM 0 H ARG A 25 2.639 -9.311 0.457 1.00 0.00 H new ATOM 0 HA ARG A 25 1.854 -6.719 1.111 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.327 -8.812 2.369 1.00 0.00 H new ATOM 0 HB3 ARG A 25 2.995 -8.906 2.896 1.00 0.00 H new ATOM 0 HG2 ARG A 25 2.727 -6.690 4.039 1.00 0.00 H new ATOM 0 HG3 ARG A 25 1.040 -6.673 3.563 1.00 0.00 H new ATOM 0 HD2 ARG A 25 1.278 -7.496 5.867 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.627 -8.750 4.830 1.00 0.00 H new ATOM 0 HE ARG A 25 3.408 -9.140 4.801 1.00 0.00 H new ATOM 0 HH11 ARG A 25 0.806 -9.057 7.185 1.00 0.00 H new ATOM 0 HH12 ARG A 25 1.606 -10.200 8.269 1.00 0.00 H new ATOM 0 HH21 ARG A 25 4.431 -10.606 6.198 1.00 0.00 H new ATOM 0 HH22 ARG A 25 3.650 -11.073 7.713 1.00 0.00 H new ATOM 337 N SER A 26 5.034 -7.361 1.755 1.00 0.00 N ATOM 338 CA SER A 26 6.321 -6.737 2.041 1.00 0.00 C ATOM 339 C SER A 26 6.508 -5.472 1.210 1.00 0.00 C ATOM 340 O SER A 26 6.878 -4.422 1.733 1.00 0.00 O ATOM 341 CB SER A 26 7.461 -7.718 1.761 1.00 0.00 C ATOM 342 OG SER A 26 7.473 -8.771 2.710 1.00 0.00 O ATOM 0 H SER A 26 5.076 -8.371 1.621 1.00 0.00 H new ATOM 0 HA SER A 26 6.338 -6.463 3.096 1.00 0.00 H new ATOM 0 HB2 SER A 26 7.352 -8.130 0.758 1.00 0.00 H new ATOM 0 HB3 SER A 26 8.414 -7.190 1.787 1.00 0.00 H new ATOM 0 HG SER A 26 8.210 -9.385 2.508 1.00 0.00 H new ATOM 348 N ASN A 27 6.248 -5.581 -0.089 1.00 0.00 N ATOM 349 CA ASN A 27 6.388 -4.446 -0.995 1.00 0.00 C ATOM 350 C ASN A 27 5.463 -3.305 -0.583 1.00 0.00 C ATOM 351 O ASN A 27 5.862 -2.140 -0.576 1.00 0.00 O ATOM 352 CB ASN A 27 6.081 -4.873 -2.432 1.00 0.00 C ATOM 353 CG ASN A 27 7.259 -5.561 -3.094 1.00 0.00 C ATOM 354 OD1 ASN A 27 8.342 -4.989 -3.209 1.00 0.00 O ATOM 355 ND2 ASN A 27 7.051 -6.797 -3.534 1.00 0.00 N ATOM 0 H ASN A 27 5.939 -6.443 -0.538 1.00 0.00 H new ATOM 0 HA ASN A 27 7.418 -4.093 -0.940 1.00 0.00 H new ATOM 0 HB2 ASN A 27 5.223 -5.546 -2.433 1.00 0.00 H new ATOM 0 HB3 ASN A 27 5.800 -3.997 -3.016 1.00 0.00 H new ATOM 0 HD21 ASN A 27 7.806 -7.310 -3.988 1.00 0.00 H new ATOM 0 HD22 ASN A 27 6.136 -7.233 -3.417 1.00 0.00 H new ATOM 362 N LEU A 28 4.226 -3.647 -0.240 1.00 0.00 N ATOM 363 CA LEU A 28 3.243 -2.652 0.174 1.00 0.00 C ATOM 364 C LEU A 28 3.694 -1.937 1.444 1.00 0.00 C ATOM 365 O LEU A 28 3.855 -0.717 1.459 1.00 0.00 O ATOM 366 CB LEU A 28 1.883 -3.313 0.403 1.00 0.00 C ATOM 367 CG LEU A 28 0.834 -2.460 1.116 1.00 0.00 C ATOM 368 CD1 LEU A 28 0.393 -1.305 0.231 1.00 0.00 C ATOM 369 CD2 LEU A 28 -0.362 -3.312 1.519 1.00 0.00 C ATOM 0 H LEU A 28 3.880 -4.606 -0.240 1.00 0.00 H new ATOM 0 HA LEU A 28 3.151 -1.915 -0.624 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.481 -3.615 -0.564 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.037 -4.223 0.982 1.00 0.00 H new ATOM 0 HG LEU A 28 1.283 -2.047 2.020 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.354 -0.709 0.756 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.254 -0.680 -0.007 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.037 -1.697 -0.691 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.099 -2.688 2.025 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -0.810 -3.754 0.629 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.034 -4.105 2.191 1.00 0.00 H new ATOM 381 N PHE A 29 3.898 -2.706 2.509 1.00 0.00 N ATOM 382 CA PHE A 29 4.332 -2.147 3.784 1.00 0.00 C ATOM 383 C PHE A 29 5.422 -1.100 3.576 1.00 0.00 C ATOM 384 O PHE A 29 5.402 -0.034 4.192 1.00 0.00 O ATOM 385 CB PHE A 29 4.844 -3.257 4.704 1.00 0.00 C ATOM 386 CG PHE A 29 3.767 -3.889 5.538 1.00 0.00 C ATOM 387 CD1 PHE A 29 2.680 -4.504 4.939 1.00 0.00 C ATOM 388 CD2 PHE A 29 3.842 -3.869 6.921 1.00 0.00 C ATOM 389 CE1 PHE A 29 1.687 -5.086 5.704 1.00 0.00 C ATOM 390 CE2 PHE A 29 2.852 -4.449 7.692 1.00 0.00 C ATOM 391 CZ PHE A 29 1.774 -5.059 7.082 1.00 0.00 C ATOM 0 H PHE A 29 3.770 -3.718 2.514 1.00 0.00 H new ATOM 0 HA PHE A 29 3.474 -1.664 4.251 1.00 0.00 H new ATOM 0 HB2 PHE A 29 5.323 -4.027 4.099 1.00 0.00 H new ATOM 0 HB3 PHE A 29 5.609 -2.847 5.363 1.00 0.00 H new ATOM 0 HD1 PHE A 29 2.608 -4.529 3.862 1.00 0.00 H new ATOM 0 HD2 PHE A 29 4.684 -3.395 7.403 1.00 0.00 H new ATOM 0 HE1 PHE A 29 0.844 -5.561 5.225 1.00 0.00 H new ATOM 0 HE2 PHE A 29 2.922 -4.425 8.769 1.00 0.00 H new ATOM 0 HZ PHE A 29 1.000 -5.514 7.682 1.00 0.00 H new ATOM 401 N THR A 30 6.375 -1.411 2.703 1.00 0.00 N ATOM 402 CA THR A 30 7.475 -0.500 2.414 1.00 0.00 C ATOM 403 C THR A 30 6.961 0.822 1.855 1.00 0.00 C ATOM 404 O THR A 30 7.481 1.890 2.182 1.00 0.00 O ATOM 405 CB THR A 30 8.467 -1.117 1.410 1.00 0.00 C ATOM 406 OG1 THR A 30 9.004 -2.335 1.938 1.00 0.00 O ATOM 407 CG2 THR A 30 9.599 -0.148 1.103 1.00 0.00 C ATOM 0 H THR A 30 6.407 -2.288 2.183 1.00 0.00 H new ATOM 0 HA THR A 30 7.990 -0.318 3.357 1.00 0.00 H new ATOM 0 HB THR A 30 7.930 -1.328 0.485 1.00 0.00 H new ATOM 0 HG1 THR A 30 8.332 -3.045 1.871 1.00 0.00 H new ATOM 0 HG21 THR A 30 10.287 -0.606 0.392 1.00 0.00 H new ATOM 0 HG22 THR A 30 9.189 0.766 0.674 1.00 0.00 H new ATOM 0 HG23 THR A 30 10.133 0.090 2.023 1.00 0.00 H new ATOM 415 N HIS A 31 5.937 0.745 1.012 1.00 0.00 N ATOM 416 CA HIS A 31 5.351 1.937 0.408 1.00 0.00 C ATOM 417 C HIS A 31 4.511 2.704 1.425 1.00 0.00 C ATOM 418 O HIS A 31 4.671 3.913 1.589 1.00 0.00 O ATOM 419 CB HIS A 31 4.491 1.554 -0.796 1.00 0.00 C ATOM 420 CG HIS A 31 3.501 2.610 -1.185 1.00 0.00 C ATOM 421 ND1 HIS A 31 3.800 3.638 -2.054 1.00 0.00 N ATOM 422 CD2 HIS A 31 2.211 2.791 -0.818 1.00 0.00 C ATOM 423 CE1 HIS A 31 2.736 4.407 -2.204 1.00 0.00 C ATOM 424 NE2 HIS A 31 1.758 3.915 -1.465 1.00 0.00 N ATOM 0 H HIS A 31 5.495 -0.130 0.731 1.00 0.00 H new ATOM 0 HA HIS A 31 6.164 2.582 0.074 1.00 0.00 H new ATOM 0 HB2 HIS A 31 5.142 1.347 -1.646 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.956 0.631 -0.571 1.00 0.00 H new ATOM 0 HD1 HIS A 31 4.701 3.782 -2.510 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.644 2.168 -0.143 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.676 5.288 -2.825 1.00 0.00 H new ATOM 432 N GLN A 32 3.617 1.992 2.104 1.00 0.00 N ATOM 433 CA GLN A 32 2.752 2.607 3.104 1.00 0.00 C ATOM 434 C GLN A 32 3.531 3.597 3.964 1.00 0.00 C ATOM 435 O GLN A 32 2.956 4.516 4.547 1.00 0.00 O ATOM 436 CB GLN A 32 2.117 1.534 3.989 1.00 0.00 C ATOM 437 CG GLN A 32 1.039 0.724 3.286 1.00 0.00 C ATOM 438 CD GLN A 32 0.388 -0.297 4.198 1.00 0.00 C ATOM 439 OE1 GLN A 32 0.858 -0.544 5.308 1.00 0.00 O ATOM 440 NE2 GLN A 32 -0.702 -0.896 3.733 1.00 0.00 N ATOM 0 H GLN A 32 3.473 0.990 1.980 1.00 0.00 H new ATOM 0 HA GLN A 32 1.964 3.150 2.581 1.00 0.00 H new ATOM 0 HB2 GLN A 32 2.896 0.858 4.341 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.686 2.010 4.870 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.276 1.400 2.900 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.475 0.213 2.428 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.057 -0.661 2.806 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.184 -1.591 4.303 1.00 0.00 H new ATOM 449 N LYS A 33 4.844 3.403 4.038 1.00 0.00 N ATOM 450 CA LYS A 33 5.703 4.278 4.826 1.00 0.00 C ATOM 451 C LYS A 33 5.436 5.743 4.497 1.00 0.00 C ATOM 452 O LYS A 33 5.250 6.566 5.394 1.00 0.00 O ATOM 453 CB LYS A 33 7.175 3.947 4.569 1.00 0.00 C ATOM 454 CG LYS A 33 7.601 2.598 5.122 1.00 0.00 C ATOM 455 CD LYS A 33 9.046 2.283 4.773 1.00 0.00 C ATOM 456 CE LYS A 33 9.586 1.137 5.615 1.00 0.00 C ATOM 457 NZ LYS A 33 11.028 0.884 5.347 1.00 0.00 N ATOM 0 H LYS A 33 5.336 2.647 3.561 1.00 0.00 H new ATOM 0 HA LYS A 33 5.478 4.114 5.880 1.00 0.00 H new ATOM 0 HB2 LYS A 33 7.361 3.965 3.495 1.00 0.00 H new ATOM 0 HB3 LYS A 33 7.796 4.725 5.013 1.00 0.00 H new ATOM 0 HG2 LYS A 33 7.478 2.592 6.205 1.00 0.00 H new ATOM 0 HG3 LYS A 33 6.951 1.819 4.723 1.00 0.00 H new ATOM 0 HD2 LYS A 33 9.118 2.025 3.716 1.00 0.00 H new ATOM 0 HD3 LYS A 33 9.660 3.170 4.927 1.00 0.00 H new ATOM 0 HE2 LYS A 33 9.448 1.366 6.672 1.00 0.00 H new ATOM 0 HE3 LYS A 33 9.014 0.233 5.407 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 11.358 0.096 5.940 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 11.157 0.640 4.344 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 11.578 1.739 5.569 1.00 0.00 H new ATOM 471 N ILE A 34 5.416 6.061 3.207 1.00 0.00 N ATOM 472 CA ILE A 34 5.169 7.427 2.761 1.00 0.00 C ATOM 473 C ILE A 34 3.846 7.953 3.309 1.00 0.00 C ATOM 474 O ILE A 34 3.602 9.160 3.319 1.00 0.00 O ATOM 475 CB ILE A 34 5.149 7.522 1.224 1.00 0.00 C ATOM 476 CG1 ILE A 34 3.937 6.778 0.661 1.00 0.00 C ATOM 477 CG2 ILE A 34 6.439 6.963 0.642 1.00 0.00 C ATOM 478 CD1 ILE A 34 3.417 7.362 -0.634 1.00 0.00 C ATOM 0 H ILE A 34 5.568 5.392 2.452 1.00 0.00 H new ATOM 0 HA ILE A 34 5.987 8.037 3.144 1.00 0.00 H new ATOM 0 HB ILE A 34 5.071 8.572 0.940 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.205 5.734 0.497 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.138 6.789 1.402 1.00 0.00 H new ATOM 0 HG21 ILE A 34 6.410 7.037 -0.445 1.00 0.00 H new ATOM 0 HG22 ILE A 34 7.287 7.533 1.022 1.00 0.00 H new ATOM 0 HG23 ILE A 34 6.546 5.918 0.932 1.00 0.00 H new ATOM 0 HD11 ILE A 34 2.558 6.784 -0.975 1.00 0.00 H new ATOM 0 HD12 ILE A 34 3.117 8.397 -0.472 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.201 7.326 -1.390 1.00 0.00 H new ATOM 490 N HIS A 35 2.996 7.039 3.765 1.00 0.00 N ATOM 491 CA HIS A 35 1.698 7.410 4.318 1.00 0.00 C ATOM 492 C HIS A 35 1.752 7.468 5.841 1.00 0.00 C ATOM 493 O HIS A 35 1.347 8.458 6.451 1.00 0.00 O ATOM 494 CB HIS A 35 0.626 6.416 3.871 1.00 0.00 C ATOM 495 CG HIS A 35 0.324 6.478 2.406 1.00 0.00 C ATOM 496 ND1 HIS A 35 -0.461 7.460 1.840 1.00 0.00 N ATOM 497 CD2 HIS A 35 0.709 5.673 1.387 1.00 0.00 C ATOM 498 CE1 HIS A 35 -0.548 7.256 0.538 1.00 0.00 C ATOM 499 NE2 HIS A 35 0.154 6.178 0.237 1.00 0.00 N ATOM 0 H HIS A 35 3.182 6.036 3.763 1.00 0.00 H new ATOM 0 HA HIS A 35 1.442 8.401 3.944 1.00 0.00 H new ATOM 0 HB2 HIS A 35 0.950 5.407 4.124 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -0.290 6.606 4.431 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.336 4.797 1.465 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -1.099 7.867 -0.162 1.00 0.00 H new ATOM 0 HE2 HIS A 35 0.266 5.785 -0.698 1.00 0.00 H new