USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=8 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 24 HIS : no HD1:sc= 0.0203 K(o=0.02,f=-1.3) USER MOD Set 1.2: A 26 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 15 CYS SG : rot -3:sc= -2.34 USER MOD Set 2.2: A 18 CYS SG : rot -53:sc= -0.13 USER MOD Set 2.3: A 20 LYS NZ :NH3+ -145:sc= 0 (180deg=0) USER MOD Set 2.4: A 31 HIS : no HD1:sc= -3.23! C(o=-8.7!,f=-12!) USER MOD Set 2.5: A 35 HIS : no HD1:sc= -2.95 K(o=-8.7,f=-9.4) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 151:sc= 0.0963 (180deg=-0.0197) USER MOD Single : A 27 ASN : amide:sc= -3.9 K(o=-3.9,f=-2.8!) USER MOD Single : A 32 GLN : amide:sc= -1.52 K(o=-1.5,f=-3.8!) USER MOD Single : A 33 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00652) USER MOD ----------------------------------------------------------------- ATOM 116 N PRO A 12 -8.521 -5.103 1.917 1.00 0.00 N ATOM 117 CA PRO A 12 -8.879 -3.936 1.105 1.00 0.00 C ATOM 118 C PRO A 12 -7.673 -3.330 0.397 1.00 0.00 C ATOM 119 O PRO A 12 -7.712 -3.069 -0.805 1.00 0.00 O ATOM 120 CB PRO A 12 -9.448 -2.952 2.131 1.00 0.00 C ATOM 121 CG PRO A 12 -8.813 -3.340 3.421 1.00 0.00 C ATOM 122 CD PRO A 12 -8.629 -4.831 3.360 1.00 0.00 C ATOM 0 HA PRO A 12 -9.576 -4.193 0.307 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.209 -1.922 1.866 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.534 -3.023 2.187 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.857 -2.834 3.553 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.442 -3.059 4.266 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.735 -5.148 3.897 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.472 -5.358 3.806 1.00 0.00 H new ATOM 130 N PHE A 13 -6.601 -3.108 1.151 1.00 0.00 N ATOM 131 CA PHE A 13 -5.382 -2.532 0.595 1.00 0.00 C ATOM 132 C PHE A 13 -4.162 -2.947 1.412 1.00 0.00 C ATOM 133 O PHE A 13 -4.283 -3.334 2.574 1.00 0.00 O ATOM 134 CB PHE A 13 -5.487 -1.006 0.554 1.00 0.00 C ATOM 135 CG PHE A 13 -6.801 -0.509 0.024 1.00 0.00 C ATOM 136 CD1 PHE A 13 -6.996 -0.341 -1.337 1.00 0.00 C ATOM 137 CD2 PHE A 13 -7.843 -0.211 0.887 1.00 0.00 C ATOM 138 CE1 PHE A 13 -8.204 0.116 -1.828 1.00 0.00 C ATOM 139 CE2 PHE A 13 -9.054 0.247 0.403 1.00 0.00 C ATOM 140 CZ PHE A 13 -9.235 0.410 -0.956 1.00 0.00 C ATOM 0 H PHE A 13 -6.552 -3.318 2.148 1.00 0.00 H new ATOM 0 HA PHE A 13 -5.262 -2.909 -0.421 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -5.338 -0.613 1.560 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -4.682 -0.611 -0.066 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.194 -0.570 -2.023 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -7.707 -0.338 1.951 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -8.342 0.243 -2.892 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -9.858 0.477 1.087 1.00 0.00 H new ATOM 0 HZ PHE A 13 -10.181 0.767 -1.337 1.00 0.00 H new ATOM 150 N ILE A 14 -2.988 -2.864 0.795 1.00 0.00 N ATOM 151 CA ILE A 14 -1.746 -3.231 1.464 1.00 0.00 C ATOM 152 C ILE A 14 -0.602 -2.317 1.039 1.00 0.00 C ATOM 153 O ILE A 14 -0.537 -1.878 -0.110 1.00 0.00 O ATOM 154 CB ILE A 14 -1.358 -4.692 1.170 1.00 0.00 C ATOM 155 CG1 ILE A 14 -2.390 -5.648 1.772 1.00 0.00 C ATOM 156 CG2 ILE A 14 0.031 -4.991 1.714 1.00 0.00 C ATOM 157 CD1 ILE A 14 -2.273 -7.065 1.257 1.00 0.00 C ATOM 0 H ILE A 14 -2.871 -2.546 -0.167 1.00 0.00 H new ATOM 0 HA ILE A 14 -1.919 -3.119 2.534 1.00 0.00 H new ATOM 0 HB ILE A 14 -1.343 -4.838 0.090 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -2.279 -5.654 2.856 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -3.390 -5.273 1.556 1.00 0.00 H new ATOM 0 HG21 ILE A 14 0.291 -6.027 1.498 1.00 0.00 H new ATOM 0 HG22 ILE A 14 0.757 -4.329 1.242 1.00 0.00 H new ATOM 0 HG23 ILE A 14 0.042 -4.831 2.792 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -3.035 -7.687 1.726 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -2.414 -7.072 0.176 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -1.285 -7.459 1.497 1.00 0.00 H new ATOM 169 N CYS A 15 0.301 -2.035 1.972 1.00 0.00 N ATOM 170 CA CYS A 15 1.445 -1.174 1.695 1.00 0.00 C ATOM 171 C CYS A 15 2.589 -1.973 1.078 1.00 0.00 C ATOM 172 O CYS A 15 3.467 -2.467 1.785 1.00 0.00 O ATOM 173 CB CYS A 15 1.919 -0.492 2.980 1.00 0.00 C ATOM 174 SG CYS A 15 2.979 0.963 2.701 1.00 0.00 S ATOM 0 H CYS A 15 0.263 -2.390 2.927 1.00 0.00 H new ATOM 0 HA CYS A 15 1.131 -0.412 0.982 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.048 -0.188 3.560 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.466 -1.217 3.583 1.00 0.00 H new ATOM 0 HG CYS A 15 3.180 1.115 1.426 1.00 0.00 H new ATOM 179 N SER A 16 2.572 -2.094 -0.246 1.00 0.00 N ATOM 180 CA SER A 16 3.606 -2.835 -0.959 1.00 0.00 C ATOM 181 C SER A 16 4.980 -2.570 -0.353 1.00 0.00 C ATOM 182 O SER A 16 5.888 -3.393 -0.463 1.00 0.00 O ATOM 183 CB SER A 16 3.607 -2.453 -2.440 1.00 0.00 C ATOM 184 OG SER A 16 2.343 -2.703 -3.032 1.00 0.00 O ATOM 0 H SER A 16 1.854 -1.689 -0.846 1.00 0.00 H new ATOM 0 HA SER A 16 3.386 -3.898 -0.865 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.860 -1.398 -2.547 1.00 0.00 H new ATOM 0 HB3 SER A 16 4.376 -3.020 -2.965 1.00 0.00 H new ATOM 0 HG SER A 16 2.369 -2.449 -3.978 1.00 0.00 H new ATOM 190 N GLU A 17 5.125 -1.413 0.287 1.00 0.00 N ATOM 191 CA GLU A 17 6.389 -1.039 0.910 1.00 0.00 C ATOM 192 C GLU A 17 6.700 -1.945 2.098 1.00 0.00 C ATOM 193 O GLU A 17 7.621 -2.760 2.047 1.00 0.00 O ATOM 194 CB GLU A 17 6.345 0.421 1.366 1.00 0.00 C ATOM 195 CG GLU A 17 6.408 1.419 0.221 1.00 0.00 C ATOM 196 CD GLU A 17 5.037 1.758 -0.332 1.00 0.00 C ATOM 197 OE1 GLU A 17 4.502 0.955 -1.125 1.00 0.00 O ATOM 198 OE2 GLU A 17 4.500 2.826 0.028 1.00 0.00 O ATOM 0 H GLU A 17 4.383 -0.720 0.387 1.00 0.00 H new ATOM 0 HA GLU A 17 7.179 -1.158 0.169 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.429 0.588 1.933 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.178 0.606 2.044 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.893 2.332 0.566 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.028 1.011 -0.578 1.00 0.00 H new ATOM 205 N CYS A 18 5.925 -1.795 3.167 1.00 0.00 N ATOM 206 CA CYS A 18 6.117 -2.598 4.369 1.00 0.00 C ATOM 207 C CYS A 18 5.228 -3.839 4.342 1.00 0.00 C ATOM 208 O CYS A 18 5.697 -4.956 4.555 1.00 0.00 O ATOM 209 CB CYS A 18 5.813 -1.767 5.617 1.00 0.00 C ATOM 210 SG CYS A 18 4.217 -0.890 5.555 1.00 0.00 S ATOM 0 H CYS A 18 5.158 -1.125 3.225 1.00 0.00 H new ATOM 0 HA CYS A 18 7.158 -2.919 4.399 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.822 -2.422 6.488 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.611 -1.038 5.758 1.00 0.00 H new ATOM 0 HG CYS A 18 4.149 -0.189 4.462 1.00 0.00 H new ATOM 215 N GLY A 19 3.942 -3.633 4.077 1.00 0.00 N ATOM 216 CA GLY A 19 3.008 -4.743 4.027 1.00 0.00 C ATOM 217 C GLY A 19 1.906 -4.621 5.061 1.00 0.00 C ATOM 218 O GLY A 19 1.508 -5.611 5.674 1.00 0.00 O ATOM 0 H GLY A 19 3.530 -2.718 3.896 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.565 -4.796 3.033 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.549 -5.676 4.185 1.00 0.00 H new ATOM 222 N LYS A 20 1.413 -3.403 5.257 1.00 0.00 N ATOM 223 CA LYS A 20 0.351 -3.153 6.224 1.00 0.00 C ATOM 224 C LYS A 20 -0.985 -2.935 5.521 1.00 0.00 C ATOM 225 O LYS A 20 -1.037 -2.379 4.423 1.00 0.00 O ATOM 226 CB LYS A 20 0.692 -1.934 7.084 1.00 0.00 C ATOM 227 CG LYS A 20 0.108 -1.996 8.485 1.00 0.00 C ATOM 228 CD LYS A 20 0.648 -0.880 9.364 1.00 0.00 C ATOM 229 CE LYS A 20 2.053 -1.190 9.857 1.00 0.00 C ATOM 230 NZ LYS A 20 2.777 0.041 10.277 1.00 0.00 N ATOM 0 H LYS A 20 1.732 -2.573 4.758 1.00 0.00 H new ATOM 0 HA LYS A 20 0.265 -4.030 6.866 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.776 -1.841 7.155 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.327 -1.035 6.587 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.978 -1.924 8.431 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.342 -2.961 8.935 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.656 0.055 8.803 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.014 -0.734 10.217 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.999 -1.884 10.696 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.613 -1.689 9.067 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.786 -0.052 10.042 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.380 0.864 9.780 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.672 0.173 11.303 1.00 0.00 H new ATOM 244 N VAL A 21 -2.064 -3.374 6.160 1.00 0.00 N ATOM 245 CA VAL A 21 -3.401 -3.223 5.597 1.00 0.00 C ATOM 246 C VAL A 21 -4.149 -2.070 6.257 1.00 0.00 C ATOM 247 O VAL A 21 -4.092 -1.895 7.474 1.00 0.00 O ATOM 248 CB VAL A 21 -4.226 -4.514 5.758 1.00 0.00 C ATOM 249 CG1 VAL A 21 -5.645 -4.308 5.250 1.00 0.00 C ATOM 250 CG2 VAL A 21 -3.554 -5.669 5.031 1.00 0.00 C ATOM 0 H VAL A 21 -2.039 -3.837 7.068 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.275 -3.010 4.535 1.00 0.00 H new ATOM 0 HB VAL A 21 -4.277 -4.762 6.818 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -6.213 -5.231 5.372 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -6.123 -3.510 5.819 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -5.618 -4.035 4.195 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -4.150 -6.573 5.155 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.471 -5.432 3.970 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.559 -5.831 5.446 1.00 0.00 H new ATOM 260 N PHE A 22 -4.850 -1.286 5.445 1.00 0.00 N ATOM 261 CA PHE A 22 -5.610 -0.148 5.950 1.00 0.00 C ATOM 262 C PHE A 22 -7.059 -0.209 5.477 1.00 0.00 C ATOM 263 O PHE A 22 -7.334 -0.524 4.319 1.00 0.00 O ATOM 264 CB PHE A 22 -4.967 1.164 5.493 1.00 0.00 C ATOM 265 CG PHE A 22 -3.516 1.281 5.864 1.00 0.00 C ATOM 266 CD1 PHE A 22 -2.552 0.560 5.178 1.00 0.00 C ATOM 267 CD2 PHE A 22 -3.117 2.113 6.897 1.00 0.00 C ATOM 268 CE1 PHE A 22 -1.217 0.666 5.517 1.00 0.00 C ATOM 269 CE2 PHE A 22 -1.782 2.223 7.240 1.00 0.00 C ATOM 270 CZ PHE A 22 -0.831 1.499 6.549 1.00 0.00 C ATOM 0 H PHE A 22 -4.908 -1.417 4.435 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.600 -0.190 7.039 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.065 1.250 4.411 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.514 1.999 5.930 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.848 -0.092 4.369 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.857 2.682 7.441 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.475 0.098 4.975 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.483 2.875 8.048 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.212 1.584 6.815 1.00 0.00 H new ATOM 280 N THR A 23 -7.984 0.094 6.383 1.00 0.00 N ATOM 281 CA THR A 23 -9.405 0.072 6.060 1.00 0.00 C ATOM 282 C THR A 23 -9.766 1.191 5.090 1.00 0.00 C ATOM 283 O THR A 23 -10.465 0.967 4.101 1.00 0.00 O ATOM 284 CB THR A 23 -10.271 0.208 7.327 1.00 0.00 C ATOM 285 OG1 THR A 23 -9.823 -0.713 8.328 1.00 0.00 O ATOM 286 CG2 THR A 23 -11.736 -0.051 7.012 1.00 0.00 C ATOM 0 H THR A 23 -7.774 0.357 7.346 1.00 0.00 H new ATOM 0 HA THR A 23 -9.607 -0.891 5.591 1.00 0.00 H new ATOM 0 HB THR A 23 -10.171 1.227 7.701 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.377 -0.619 9.131 1.00 0.00 H new ATOM 0 HG21 THR A 23 -12.327 0.051 7.922 1.00 0.00 H new ATOM 0 HG22 THR A 23 -12.082 0.670 6.272 1.00 0.00 H new ATOM 0 HG23 THR A 23 -11.850 -1.060 6.616 1.00 0.00 H new ATOM 294 N HIS A 24 -9.286 2.396 5.378 1.00 0.00 N ATOM 295 CA HIS A 24 -9.557 3.551 4.529 1.00 0.00 C ATOM 296 C HIS A 24 -8.463 3.722 3.479 1.00 0.00 C ATOM 297 O HIS A 24 -7.274 3.639 3.786 1.00 0.00 O ATOM 298 CB HIS A 24 -9.669 4.819 5.377 1.00 0.00 C ATOM 299 CG HIS A 24 -10.587 5.849 4.794 1.00 0.00 C ATOM 300 ND1 HIS A 24 -10.149 6.874 3.981 1.00 0.00 N ATOM 301 CD2 HIS A 24 -11.926 6.009 4.909 1.00 0.00 C ATOM 302 CE1 HIS A 24 -11.178 7.619 3.623 1.00 0.00 C ATOM 303 NE2 HIS A 24 -12.269 7.116 4.172 1.00 0.00 N ATOM 0 H HIS A 24 -8.707 2.599 6.193 1.00 0.00 H new ATOM 0 HA HIS A 24 -10.504 3.380 4.017 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -10.023 4.551 6.373 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -8.677 5.255 5.498 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -12.600 5.383 5.475 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -11.135 8.492 2.989 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -13.212 7.489 4.066 1.00 0.00 H new ATOM 311 N LYS A 25 -8.874 3.962 2.238 1.00 0.00 N ATOM 312 CA LYS A 25 -7.930 4.145 1.142 1.00 0.00 C ATOM 313 C LYS A 25 -6.957 5.280 1.446 1.00 0.00 C ATOM 314 O LYS A 25 -5.757 5.168 1.193 1.00 0.00 O ATOM 315 CB LYS A 25 -8.680 4.437 -0.160 1.00 0.00 C ATOM 316 CG LYS A 25 -7.772 4.850 -1.305 1.00 0.00 C ATOM 317 CD LYS A 25 -7.296 3.647 -2.102 1.00 0.00 C ATOM 318 CE LYS A 25 -6.005 3.078 -1.535 1.00 0.00 C ATOM 319 NZ LYS A 25 -5.216 2.355 -2.571 1.00 0.00 N ATOM 0 H LYS A 25 -9.855 4.034 1.966 1.00 0.00 H new ATOM 0 HA LYS A 25 -7.361 3.223 1.028 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -9.240 3.549 -0.454 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -9.408 5.228 0.019 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -8.305 5.536 -1.964 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -6.911 5.390 -0.911 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -8.068 2.877 -2.096 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -7.142 3.936 -3.142 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -5.404 3.886 -1.119 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -6.237 2.398 -0.715 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -4.204 2.411 -2.338 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -5.510 1.358 -2.598 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -5.382 2.791 -3.501 1.00 0.00 H new ATOM 333 N THR A 26 -7.482 6.373 1.992 1.00 0.00 N ATOM 334 CA THR A 26 -6.659 7.528 2.330 1.00 0.00 C ATOM 335 C THR A 26 -5.724 7.215 3.493 1.00 0.00 C ATOM 336 O THR A 26 -4.618 7.746 3.571 1.00 0.00 O ATOM 337 CB THR A 26 -7.527 8.747 2.697 1.00 0.00 C ATOM 338 OG1 THR A 26 -8.639 8.844 1.801 1.00 0.00 O ATOM 339 CG2 THR A 26 -6.710 10.029 2.642 1.00 0.00 C ATOM 0 H THR A 26 -8.473 6.482 2.209 1.00 0.00 H new ATOM 0 HA THR A 26 -6.067 7.765 1.446 1.00 0.00 H new ATOM 0 HB THR A 26 -7.893 8.612 3.715 1.00 0.00 H new ATOM 0 HG1 THR A 26 -9.187 9.620 2.042 1.00 0.00 H new ATOM 0 HG21 THR A 26 -7.344 10.876 2.905 1.00 0.00 H new ATOM 0 HG22 THR A 26 -5.882 9.963 3.347 1.00 0.00 H new ATOM 0 HG23 THR A 26 -6.318 10.168 1.634 1.00 0.00 H new ATOM 347 N ASN A 27 -6.177 6.349 4.394 1.00 0.00 N ATOM 348 CA ASN A 27 -5.380 5.966 5.553 1.00 0.00 C ATOM 349 C ASN A 27 -4.084 5.285 5.121 1.00 0.00 C ATOM 350 O ASN A 27 -3.048 5.428 5.772 1.00 0.00 O ATOM 351 CB ASN A 27 -6.181 5.032 6.463 1.00 0.00 C ATOM 352 CG ASN A 27 -7.035 5.789 7.461 1.00 0.00 C ATOM 353 OD1 ASN A 27 -6.655 6.861 7.932 1.00 0.00 O ATOM 354 ND2 ASN A 27 -8.196 5.234 7.788 1.00 0.00 N ATOM 0 H ASN A 27 -7.091 5.900 4.343 1.00 0.00 H new ATOM 0 HA ASN A 27 -5.128 6.872 6.105 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -6.820 4.394 5.852 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -5.495 4.376 7.000 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -8.813 5.698 8.455 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -8.471 4.344 7.373 1.00 0.00 H new ATOM 361 N LEU A 28 -4.150 4.546 4.020 1.00 0.00 N ATOM 362 CA LEU A 28 -2.982 3.843 3.499 1.00 0.00 C ATOM 363 C LEU A 28 -2.035 4.809 2.794 1.00 0.00 C ATOM 364 O LEU A 28 -0.826 4.789 3.028 1.00 0.00 O ATOM 365 CB LEU A 28 -3.415 2.739 2.533 1.00 0.00 C ATOM 366 CG LEU A 28 -2.413 2.376 1.436 1.00 0.00 C ATOM 367 CD1 LEU A 28 -1.202 1.674 2.030 1.00 0.00 C ATOM 368 CD2 LEU A 28 -3.073 1.503 0.379 1.00 0.00 C ATOM 0 H LEU A 28 -4.999 4.417 3.470 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.454 3.394 4.340 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.630 1.841 3.112 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.348 3.044 2.059 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.076 3.296 0.959 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.500 1.423 1.235 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.715 2.333 2.749 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.521 0.761 2.533 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.345 1.254 -0.394 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.439 0.586 0.841 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.908 2.042 -0.069 1.00 0.00 H new ATOM 380 N ILE A 29 -2.592 5.654 1.934 1.00 0.00 N ATOM 381 CA ILE A 29 -1.797 6.629 1.198 1.00 0.00 C ATOM 382 C ILE A 29 -1.043 7.553 2.148 1.00 0.00 C ATOM 383 O ILE A 29 0.140 7.831 1.951 1.00 0.00 O ATOM 384 CB ILE A 29 -2.675 7.480 0.262 1.00 0.00 C ATOM 385 CG1 ILE A 29 -3.158 6.641 -0.923 1.00 0.00 C ATOM 386 CG2 ILE A 29 -1.906 8.699 -0.224 1.00 0.00 C ATOM 387 CD1 ILE A 29 -4.213 7.329 -1.761 1.00 0.00 C ATOM 0 H ILE A 29 -3.591 5.683 1.730 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.082 6.065 0.599 1.00 0.00 H new ATOM 0 HB ILE A 29 -3.547 7.823 0.819 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -2.305 6.397 -1.556 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -3.559 5.698 -0.551 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.541 9.290 -0.884 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.608 9.306 0.631 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.018 8.376 -0.767 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -4.508 6.676 -2.582 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -5.083 7.549 -1.142 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -3.809 8.258 -2.163 1.00 0.00 H new ATOM 399 N ILE A 30 -1.735 8.024 3.180 1.00 0.00 N ATOM 400 CA ILE A 30 -1.130 8.914 4.163 1.00 0.00 C ATOM 401 C ILE A 30 0.002 8.218 4.911 1.00 0.00 C ATOM 402 O ILE A 30 0.966 8.856 5.334 1.00 0.00 O ATOM 403 CB ILE A 30 -2.169 9.419 5.181 1.00 0.00 C ATOM 404 CG1 ILE A 30 -3.224 10.278 4.481 1.00 0.00 C ATOM 405 CG2 ILE A 30 -1.486 10.207 6.289 1.00 0.00 C ATOM 406 CD1 ILE A 30 -4.407 10.617 5.361 1.00 0.00 C ATOM 0 H ILE A 30 -2.715 7.804 3.357 1.00 0.00 H new ATOM 0 HA ILE A 30 -0.730 9.766 3.613 1.00 0.00 H new ATOM 0 HB ILE A 30 -2.666 8.558 5.628 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -2.759 11.203 4.138 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -3.579 9.752 3.595 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -2.234 10.557 7.001 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -0.769 9.566 6.802 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -0.965 11.063 5.859 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -5.115 11.227 4.800 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -4.896 9.698 5.683 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -4.064 11.170 6.235 1.00 0.00 H new ATOM 418 N HIS A 31 -0.122 6.904 5.071 1.00 0.00 N ATOM 419 CA HIS A 31 0.892 6.120 5.767 1.00 0.00 C ATOM 420 C HIS A 31 2.082 5.838 4.854 1.00 0.00 C ATOM 421 O HIS A 31 3.235 5.939 5.274 1.00 0.00 O ATOM 422 CB HIS A 31 0.296 4.803 6.266 1.00 0.00 C ATOM 423 CG HIS A 31 1.302 3.703 6.402 1.00 0.00 C ATOM 424 ND1 HIS A 31 1.774 3.260 7.619 1.00 0.00 N ATOM 425 CD2 HIS A 31 1.925 2.953 5.463 1.00 0.00 C ATOM 426 CE1 HIS A 31 2.646 2.287 7.424 1.00 0.00 C ATOM 427 NE2 HIS A 31 2.755 2.080 6.124 1.00 0.00 N ATOM 0 H HIS A 31 -0.914 6.360 4.728 1.00 0.00 H new ATOM 0 HA HIS A 31 1.240 6.700 6.622 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.178 4.972 7.233 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.487 4.485 5.578 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.794 3.027 4.394 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.179 1.752 8.196 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.357 1.385 5.683 1.00 0.00 H new ATOM 435 N GLN A 32 1.794 5.485 3.606 1.00 0.00 N ATOM 436 CA GLN A 32 2.841 5.188 2.636 1.00 0.00 C ATOM 437 C GLN A 32 3.876 6.307 2.591 1.00 0.00 C ATOM 438 O GLN A 32 5.009 6.103 2.154 1.00 0.00 O ATOM 439 CB GLN A 32 2.235 4.982 1.246 1.00 0.00 C ATOM 440 CG GLN A 32 1.450 3.688 1.110 1.00 0.00 C ATOM 441 CD GLN A 32 0.652 3.621 -0.177 1.00 0.00 C ATOM 442 OE1 GLN A 32 0.145 4.635 -0.659 1.00 0.00 O ATOM 443 NE2 GLN A 32 0.535 2.425 -0.741 1.00 0.00 N ATOM 0 H GLN A 32 0.845 5.398 3.243 1.00 0.00 H new ATOM 0 HA GLN A 32 3.339 4.270 2.948 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.578 5.821 1.017 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.035 4.992 0.505 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.139 2.844 1.150 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.773 3.588 1.958 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.972 1.612 -0.307 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.009 2.319 -1.608 1.00 0.00 H new ATOM 452 N LYS A 33 3.480 7.491 3.047 1.00 0.00 N ATOM 453 CA LYS A 33 4.372 8.644 3.060 1.00 0.00 C ATOM 454 C LYS A 33 5.640 8.341 3.852 1.00 0.00 C ATOM 455 O LYS A 33 6.694 8.928 3.602 1.00 0.00 O ATOM 456 CB LYS A 33 3.661 9.858 3.662 1.00 0.00 C ATOM 457 CG LYS A 33 2.449 10.309 2.866 1.00 0.00 C ATOM 458 CD LYS A 33 2.207 11.802 3.015 1.00 0.00 C ATOM 459 CE LYS A 33 1.546 12.386 1.776 1.00 0.00 C ATOM 460 NZ LYS A 33 0.181 11.829 1.561 1.00 0.00 N ATOM 0 H LYS A 33 2.546 7.677 3.413 1.00 0.00 H new ATOM 0 HA LYS A 33 4.651 8.868 2.030 1.00 0.00 H new ATOM 0 HB2 LYS A 33 3.349 9.619 4.679 1.00 0.00 H new ATOM 0 HB3 LYS A 33 4.368 10.685 3.732 1.00 0.00 H new ATOM 0 HG2 LYS A 33 2.593 10.066 1.813 1.00 0.00 H new ATOM 0 HG3 LYS A 33 1.568 9.762 3.201 1.00 0.00 H new ATOM 0 HD2 LYS A 33 1.576 11.984 3.885 1.00 0.00 H new ATOM 0 HD3 LYS A 33 3.155 12.309 3.196 1.00 0.00 H new ATOM 0 HE2 LYS A 33 1.485 13.470 1.874 1.00 0.00 H new ATOM 0 HE3 LYS A 33 2.164 12.179 0.903 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -0.256 12.289 0.737 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 0.247 10.805 1.392 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -0.402 12.004 2.404 1.00 0.00 H new ATOM 474 N ILE A 34 5.532 7.421 4.804 1.00 0.00 N ATOM 475 CA ILE A 34 6.672 7.039 5.629 1.00 0.00 C ATOM 476 C ILE A 34 7.743 6.342 4.798 1.00 0.00 C ATOM 477 O ILE A 34 8.834 6.051 5.289 1.00 0.00 O ATOM 478 CB ILE A 34 6.246 6.109 6.781 1.00 0.00 C ATOM 479 CG1 ILE A 34 5.944 4.707 6.248 1.00 0.00 C ATOM 480 CG2 ILE A 34 5.034 6.679 7.502 1.00 0.00 C ATOM 481 CD1 ILE A 34 5.729 3.679 7.337 1.00 0.00 C ATOM 0 H ILE A 34 4.667 6.926 5.023 1.00 0.00 H new ATOM 0 HA ILE A 34 7.081 7.959 6.047 1.00 0.00 H new ATOM 0 HB ILE A 34 7.068 6.038 7.493 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.054 4.750 5.620 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.768 4.384 5.612 1.00 0.00 H new ATOM 0 HG21 ILE A 34 4.745 6.010 8.313 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.281 7.659 7.910 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.206 6.777 6.800 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.520 2.709 6.886 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.626 3.607 7.952 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.886 3.979 7.959 1.00 0.00 H new ATOM 493 N HIS A 35 7.426 6.079 3.534 1.00 0.00 N ATOM 494 CA HIS A 35 8.363 5.418 2.632 1.00 0.00 C ATOM 495 C HIS A 35 8.753 6.342 1.482 1.00 0.00 C ATOM 496 O HIS A 35 9.808 6.176 0.868 1.00 0.00 O ATOM 497 CB HIS A 35 7.752 4.129 2.082 1.00 0.00 C ATOM 498 CG HIS A 35 7.178 3.239 3.141 1.00 0.00 C ATOM 499 ND1 HIS A 35 7.941 2.667 4.137 1.00 0.00 N ATOM 500 CD2 HIS A 35 5.908 2.825 3.357 1.00 0.00 C ATOM 501 CE1 HIS A 35 7.164 1.938 4.919 1.00 0.00 C ATOM 502 NE2 HIS A 35 5.926 2.017 4.467 1.00 0.00 N ATOM 0 H HIS A 35 6.528 6.313 3.111 1.00 0.00 H new ATOM 0 HA HIS A 35 9.262 5.172 3.198 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.968 4.384 1.369 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.517 3.580 1.533 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.041 3.082 2.766 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.487 1.374 5.781 1.00 0.00 H new ATOM 0 HE2 HIS A 35 5.115 1.553 4.876 1.00 0.00 H new