USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 191 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 -110:sc= -0.933 USER MOD Set 1.2: A 18 CYS SG : rot -43:sc= 0.367 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -3.31! K(o=-7.7!,f=-10) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -3.83! X(o=-7.7!,f=-7.6) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -2.85! K(o=-2.8!,f=-0.72) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 170:sc= -0.0622 (180deg=-0.219) USER MOD Single : A 21 THR OG1 : rot 38:sc= 0.0476 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 CYS SG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= -0.0325 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0.00409 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 153 N PHE A 13 -5.001 -3.859 -4.391 1.00 0.00 N ATOM 154 CA PHE A 13 -4.558 -2.500 -4.107 1.00 0.00 C ATOM 155 C PHE A 13 -3.299 -2.162 -4.901 1.00 0.00 C ATOM 156 O PHE A 13 -2.199 -2.595 -4.557 1.00 0.00 O ATOM 157 CB PHE A 13 -4.292 -2.328 -2.610 1.00 0.00 C ATOM 158 CG PHE A 13 -5.369 -2.910 -1.740 1.00 0.00 C ATOM 159 CD1 PHE A 13 -6.671 -2.442 -1.821 1.00 0.00 C ATOM 160 CD2 PHE A 13 -5.080 -3.923 -0.841 1.00 0.00 C ATOM 161 CE1 PHE A 13 -7.665 -2.975 -1.021 1.00 0.00 C ATOM 162 CE2 PHE A 13 -6.070 -4.460 -0.040 1.00 0.00 C ATOM 163 CZ PHE A 13 -7.364 -3.985 -0.129 1.00 0.00 C ATOM 0 HA PHE A 13 -5.352 -1.816 -4.408 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.341 -2.799 -2.361 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -4.190 -1.266 -2.387 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.912 -1.652 -2.517 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -4.070 -4.297 -0.765 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -8.676 -2.602 -1.094 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -5.832 -5.251 0.656 1.00 0.00 H new ATOM 0 HZ PHE A 13 -8.138 -4.403 0.498 1.00 0.00 H new ATOM 173 N LYS A 14 -3.468 -1.385 -5.966 1.00 0.00 N ATOM 174 CA LYS A 14 -2.347 -0.987 -6.809 1.00 0.00 C ATOM 175 C LYS A 14 -1.969 0.469 -6.559 1.00 0.00 C ATOM 176 O LYS A 14 -2.800 1.368 -6.686 1.00 0.00 O ATOM 177 CB LYS A 14 -2.697 -1.189 -8.285 1.00 0.00 C ATOM 178 CG LYS A 14 -1.487 -1.443 -9.168 1.00 0.00 C ATOM 179 CD LYS A 14 -1.871 -2.174 -10.443 1.00 0.00 C ATOM 180 CE LYS A 14 -0.756 -2.116 -11.476 1.00 0.00 C ATOM 181 NZ LYS A 14 -0.910 -3.168 -12.519 1.00 0.00 N ATOM 0 H LYS A 14 -4.371 -1.018 -6.266 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.492 -1.614 -6.555 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.385 -2.030 -8.375 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.223 -0.307 -8.649 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.014 -0.494 -9.420 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.751 -2.030 -8.618 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -2.101 -3.214 -10.212 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.777 -1.732 -10.858 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -0.750 -1.134 -11.949 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.206 -2.236 -10.979 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -0.131 -3.095 -13.204 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -0.890 -4.106 -12.071 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.817 -3.039 -13.011 1.00 0.00 H new ATOM 195 N CYS A 15 -0.708 0.695 -6.205 1.00 0.00 N ATOM 196 CA CYS A 15 -0.218 2.042 -5.939 1.00 0.00 C ATOM 197 C CYS A 15 -0.514 2.971 -7.113 1.00 0.00 C ATOM 198 O CYS A 15 -1.000 2.535 -8.155 1.00 0.00 O ATOM 199 CB CYS A 15 1.287 2.015 -5.663 1.00 0.00 C ATOM 200 SG CYS A 15 1.881 3.403 -4.644 1.00 0.00 S ATOM 0 H CYS A 15 -0.007 -0.038 -6.096 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.736 2.422 -5.058 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.537 1.079 -5.164 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.820 2.022 -6.614 1.00 0.00 H new ATOM 0 HG CYS A 15 2.600 4.202 -5.375 1.00 0.00 H new ATOM 205 N ASN A 16 -0.217 4.254 -6.935 1.00 0.00 N ATOM 206 CA ASN A 16 -0.452 5.245 -7.979 1.00 0.00 C ATOM 207 C ASN A 16 0.867 5.740 -8.565 1.00 0.00 C ATOM 208 O ASN A 16 1.045 5.772 -9.783 1.00 0.00 O ATOM 209 CB ASN A 16 -1.250 6.425 -7.421 1.00 0.00 C ATOM 210 CG ASN A 16 -0.978 6.662 -5.948 1.00 0.00 C ATOM 211 OD1 ASN A 16 -0.453 7.707 -5.563 1.00 0.00 O ATOM 212 ND2 ASN A 16 -1.335 5.690 -5.116 1.00 0.00 N ATOM 0 H ASN A 16 0.187 4.632 -6.078 1.00 0.00 H new ATOM 0 HA ASN A 16 -1.027 4.770 -8.774 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.002 7.326 -7.983 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -2.315 6.241 -7.566 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -1.177 5.793 -4.114 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -1.767 4.841 -5.480 1.00 0.00 H new ATOM 219 N LYS A 17 1.790 6.125 -7.690 1.00 0.00 N ATOM 220 CA LYS A 17 3.094 6.617 -8.118 1.00 0.00 C ATOM 221 C LYS A 17 3.860 5.538 -8.875 1.00 0.00 C ATOM 222 O LYS A 17 4.081 5.649 -10.081 1.00 0.00 O ATOM 223 CB LYS A 17 3.908 7.084 -6.909 1.00 0.00 C ATOM 224 CG LYS A 17 3.424 8.397 -6.320 1.00 0.00 C ATOM 225 CD LYS A 17 3.946 9.588 -7.106 1.00 0.00 C ATOM 226 CE LYS A 17 5.291 10.060 -6.575 1.00 0.00 C ATOM 227 NZ LYS A 17 5.951 11.015 -7.508 1.00 0.00 N ATOM 0 H LYS A 17 1.659 6.106 -6.679 1.00 0.00 H new ATOM 0 HA LYS A 17 2.934 7.462 -8.788 1.00 0.00 H new ATOM 0 HB2 LYS A 17 3.872 6.314 -6.138 1.00 0.00 H new ATOM 0 HB3 LYS A 17 4.952 7.191 -7.204 1.00 0.00 H new ATOM 0 HG2 LYS A 17 2.334 8.414 -6.314 1.00 0.00 H new ATOM 0 HG3 LYS A 17 3.750 8.473 -5.283 1.00 0.00 H new ATOM 0 HD2 LYS A 17 4.043 9.317 -8.157 1.00 0.00 H new ATOM 0 HD3 LYS A 17 3.226 10.404 -7.053 1.00 0.00 H new ATOM 0 HE2 LYS A 17 5.151 10.538 -5.605 1.00 0.00 H new ATOM 0 HE3 LYS A 17 5.941 9.200 -6.416 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 6.865 11.313 -7.111 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 6.107 10.552 -8.426 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 5.342 11.848 -7.640 1.00 0.00 H new ATOM 241 N CYS A 18 4.263 4.493 -8.160 1.00 0.00 N ATOM 242 CA CYS A 18 5.005 3.392 -8.764 1.00 0.00 C ATOM 243 C CYS A 18 4.064 2.440 -9.496 1.00 0.00 C ATOM 244 O CYS A 18 4.428 1.854 -10.515 1.00 0.00 O ATOM 245 CB CYS A 18 5.788 2.630 -7.694 1.00 0.00 C ATOM 246 SG CYS A 18 4.749 1.918 -6.377 1.00 0.00 S ATOM 0 H CYS A 18 4.088 4.385 -7.161 1.00 0.00 H new ATOM 0 HA CYS A 18 5.705 3.811 -9.487 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.350 1.828 -8.172 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.516 3.304 -7.243 1.00 0.00 H new ATOM 0 HG CYS A 18 3.847 2.784 -6.020 1.00 0.00 H new ATOM 251 N GLU A 19 2.852 2.292 -8.969 1.00 0.00 N ATOM 252 CA GLU A 19 1.860 1.410 -9.573 1.00 0.00 C ATOM 253 C GLU A 19 2.223 -0.054 -9.345 1.00 0.00 C ATOM 254 O GLU A 19 2.110 -0.882 -10.249 1.00 0.00 O ATOM 255 CB GLU A 19 1.742 1.690 -11.073 1.00 0.00 C ATOM 256 CG GLU A 19 1.687 3.170 -11.413 1.00 0.00 C ATOM 257 CD GLU A 19 1.780 3.430 -12.904 1.00 0.00 C ATOM 258 OE1 GLU A 19 2.395 2.605 -13.612 1.00 0.00 O ATOM 259 OE2 GLU A 19 1.239 4.457 -13.363 1.00 0.00 O ATOM 0 H GLU A 19 2.534 2.771 -8.126 1.00 0.00 H new ATOM 0 HA GLU A 19 0.899 1.606 -9.097 1.00 0.00 H new ATOM 0 HB2 GLU A 19 2.591 1.239 -11.586 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.844 1.204 -11.455 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.757 3.592 -11.032 1.00 0.00 H new ATOM 0 HG3 GLU A 19 2.503 3.686 -10.906 1.00 0.00 H new ATOM 266 N LYS A 20 2.660 -0.367 -8.130 1.00 0.00 N ATOM 267 CA LYS A 20 3.040 -1.731 -7.781 1.00 0.00 C ATOM 268 C LYS A 20 1.913 -2.434 -7.030 1.00 0.00 C ATOM 269 O LYS A 20 1.309 -1.865 -6.120 1.00 0.00 O ATOM 270 CB LYS A 20 4.310 -1.726 -6.927 1.00 0.00 C ATOM 271 CG LYS A 20 5.590 -1.781 -7.742 1.00 0.00 C ATOM 272 CD LYS A 20 6.808 -1.470 -6.889 1.00 0.00 C ATOM 273 CE LYS A 20 8.094 -1.561 -7.697 1.00 0.00 C ATOM 274 NZ LYS A 20 8.091 -0.618 -8.850 1.00 0.00 N ATOM 0 H LYS A 20 2.760 0.306 -7.370 1.00 0.00 H new ATOM 0 HA LYS A 20 3.233 -2.276 -8.705 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.320 -0.827 -6.311 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.285 -2.578 -6.248 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.698 -2.771 -8.185 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.529 -1.069 -8.565 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.712 -0.469 -6.468 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.854 -2.166 -6.051 1.00 0.00 H new ATOM 0 HE2 LYS A 20 8.945 -1.343 -7.052 1.00 0.00 H new ATOM 0 HE3 LYS A 20 8.223 -2.580 -8.061 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 9.040 -0.585 -9.274 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.405 -0.942 -9.562 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 7.826 0.332 -8.521 1.00 0.00 H new ATOM 288 N THR A 21 1.635 -3.675 -7.416 1.00 0.00 N ATOM 289 CA THR A 21 0.581 -4.455 -6.780 1.00 0.00 C ATOM 290 C THR A 21 1.069 -5.077 -5.476 1.00 0.00 C ATOM 291 O THR A 21 2.121 -5.715 -5.436 1.00 0.00 O ATOM 292 CB THR A 21 0.071 -5.573 -7.709 1.00 0.00 C ATOM 293 OG1 THR A 21 1.177 -6.302 -8.252 1.00 0.00 O ATOM 294 CG2 THR A 21 -0.767 -4.996 -8.840 1.00 0.00 C ATOM 0 H THR A 21 2.125 -4.162 -8.166 1.00 0.00 H new ATOM 0 HA THR A 21 -0.238 -3.767 -6.568 1.00 0.00 H new ATOM 0 HB THR A 21 -0.554 -6.246 -7.122 1.00 0.00 H new ATOM 0 HG1 THR A 21 1.872 -6.399 -7.568 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.116 -5.804 -9.483 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.624 -4.467 -8.424 1.00 0.00 H new ATOM 0 HG23 THR A 21 -0.162 -4.303 -9.424 1.00 0.00 H new ATOM 302 N PHE A 22 0.297 -4.887 -4.411 1.00 0.00 N ATOM 303 CA PHE A 22 0.651 -5.430 -3.104 1.00 0.00 C ATOM 304 C PHE A 22 -0.347 -6.499 -2.671 1.00 0.00 C ATOM 305 O PHE A 22 -1.323 -6.772 -3.369 1.00 0.00 O ATOM 306 CB PHE A 22 0.703 -4.311 -2.061 1.00 0.00 C ATOM 307 CG PHE A 22 1.867 -3.380 -2.238 1.00 0.00 C ATOM 308 CD1 PHE A 22 1.801 -2.330 -3.140 1.00 0.00 C ATOM 309 CD2 PHE A 22 3.028 -3.553 -1.502 1.00 0.00 C ATOM 310 CE1 PHE A 22 2.872 -1.472 -3.306 1.00 0.00 C ATOM 311 CE2 PHE A 22 4.102 -2.698 -1.662 1.00 0.00 C ATOM 312 CZ PHE A 22 4.023 -1.655 -2.565 1.00 0.00 C ATOM 0 H PHE A 22 -0.577 -4.362 -4.427 1.00 0.00 H new ATOM 0 HA PHE A 22 1.636 -5.889 -3.183 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.222 -3.737 -2.110 1.00 0.00 H new ATOM 0 HB3 PHE A 22 0.751 -4.754 -1.066 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.902 -2.180 -3.720 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.095 -4.366 -0.794 1.00 0.00 H new ATOM 0 HE1 PHE A 22 2.809 -0.659 -4.014 1.00 0.00 H new ATOM 0 HE2 PHE A 22 5.001 -2.845 -1.082 1.00 0.00 H new ATOM 0 HZ PHE A 22 4.860 -0.984 -2.691 1.00 0.00 H new ATOM 322 N SER A 23 -0.094 -7.102 -1.513 1.00 0.00 N ATOM 323 CA SER A 23 -0.968 -8.145 -0.987 1.00 0.00 C ATOM 324 C SER A 23 -2.147 -7.537 -0.235 1.00 0.00 C ATOM 325 O SER A 23 -3.306 -7.818 -0.544 1.00 0.00 O ATOM 326 CB SER A 23 -0.184 -9.077 -0.062 1.00 0.00 C ATOM 327 OG SER A 23 -0.977 -10.179 0.343 1.00 0.00 O ATOM 0 H SER A 23 0.709 -6.886 -0.922 1.00 0.00 H new ATOM 0 HA SER A 23 -1.354 -8.720 -1.828 1.00 0.00 H new ATOM 0 HB2 SER A 23 0.709 -9.436 -0.574 1.00 0.00 H new ATOM 0 HB3 SER A 23 0.152 -8.525 0.816 1.00 0.00 H new ATOM 0 HG SER A 23 -0.452 -10.761 0.932 1.00 0.00 H new ATOM 333 N CYS A 24 -1.844 -6.703 0.754 1.00 0.00 N ATOM 334 CA CYS A 24 -2.878 -6.056 1.553 1.00 0.00 C ATOM 335 C CYS A 24 -2.797 -4.538 1.421 1.00 0.00 C ATOM 336 O CYS A 24 -1.915 -4.011 0.743 1.00 0.00 O ATOM 337 CB CYS A 24 -2.746 -6.460 3.022 1.00 0.00 C ATOM 338 SG CYS A 24 -3.591 -8.002 3.442 1.00 0.00 S ATOM 0 H CYS A 24 -0.890 -6.459 1.021 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.848 -6.384 1.180 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -1.688 -6.559 3.267 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.144 -5.659 3.645 1.00 0.00 H new ATOM 0 HG CYS A 24 -3.420 -8.261 4.704 1.00 0.00 H new ATOM 344 N SER A 25 -3.723 -3.842 2.072 1.00 0.00 N ATOM 345 CA SER A 25 -3.760 -2.385 2.023 1.00 0.00 C ATOM 346 C SER A 25 -2.763 -1.784 3.009 1.00 0.00 C ATOM 347 O SER A 25 -1.943 -0.941 2.645 1.00 0.00 O ATOM 348 CB SER A 25 -5.170 -1.879 2.332 1.00 0.00 C ATOM 349 OG SER A 25 -5.643 -2.406 3.560 1.00 0.00 O ATOM 0 H SER A 25 -4.458 -4.264 2.640 1.00 0.00 H new ATOM 0 HA SER A 25 -3.483 -2.072 1.016 1.00 0.00 H new ATOM 0 HB2 SER A 25 -5.167 -0.790 2.377 1.00 0.00 H new ATOM 0 HB3 SER A 25 -5.847 -2.163 1.526 1.00 0.00 H new ATOM 0 HG SER A 25 -6.545 -2.066 3.736 1.00 0.00 H new ATOM 355 N LYS A 26 -2.841 -2.222 4.261 1.00 0.00 N ATOM 356 CA LYS A 26 -1.947 -1.730 5.302 1.00 0.00 C ATOM 357 C LYS A 26 -0.523 -1.587 4.773 1.00 0.00 C ATOM 358 O LYS A 26 0.157 -0.599 5.052 1.00 0.00 O ATOM 359 CB LYS A 26 -1.963 -2.675 6.505 1.00 0.00 C ATOM 360 CG LYS A 26 -1.514 -4.088 6.176 1.00 0.00 C ATOM 361 CD LYS A 26 -1.402 -4.944 7.426 1.00 0.00 C ATOM 362 CE LYS A 26 -2.768 -5.407 7.908 1.00 0.00 C ATOM 363 NZ LYS A 26 -2.668 -6.247 9.134 1.00 0.00 N ATOM 0 H LYS A 26 -3.515 -2.918 4.579 1.00 0.00 H new ATOM 0 HA LYS A 26 -2.300 -0.747 5.615 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -1.316 -2.270 7.283 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -2.972 -2.710 6.915 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -2.222 -4.544 5.484 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -0.550 -4.055 5.669 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -0.775 -5.811 7.220 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -0.910 -4.375 8.215 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -3.394 -4.539 8.113 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -3.259 -5.975 7.118 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -3.620 -6.543 9.431 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -2.091 -7.089 8.932 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -2.223 -5.697 9.896 1.00 0.00 H new ATOM 377 N TYR A 27 -0.079 -2.577 4.007 1.00 0.00 N ATOM 378 CA TYR A 27 1.264 -2.562 3.440 1.00 0.00 C ATOM 379 C TYR A 27 1.392 -1.481 2.372 1.00 0.00 C ATOM 380 O TYR A 27 2.433 -0.835 2.246 1.00 0.00 O ATOM 381 CB TYR A 27 1.603 -3.929 2.842 1.00 0.00 C ATOM 382 CG TYR A 27 2.082 -4.935 3.864 1.00 0.00 C ATOM 383 CD1 TYR A 27 3.376 -4.881 4.367 1.00 0.00 C ATOM 384 CD2 TYR A 27 1.241 -5.940 4.326 1.00 0.00 C ATOM 385 CE1 TYR A 27 3.818 -5.799 5.300 1.00 0.00 C ATOM 386 CE2 TYR A 27 1.674 -6.861 5.260 1.00 0.00 C ATOM 387 CZ TYR A 27 2.963 -6.786 5.744 1.00 0.00 C ATOM 388 OH TYR A 27 3.399 -7.702 6.674 1.00 0.00 O ATOM 0 H TYR A 27 -0.630 -3.400 3.764 1.00 0.00 H new ATOM 0 HA TYR A 27 1.967 -2.339 4.242 1.00 0.00 H new ATOM 0 HB2 TYR A 27 0.720 -4.326 2.340 1.00 0.00 H new ATOM 0 HB3 TYR A 27 2.373 -3.802 2.081 1.00 0.00 H new ATOM 0 HD1 TYR A 27 4.048 -4.108 4.023 1.00 0.00 H new ATOM 0 HD2 TYR A 27 0.231 -6.002 3.948 1.00 0.00 H new ATOM 0 HE1 TYR A 27 4.828 -5.744 5.680 1.00 0.00 H new ATOM 0 HE2 TYR A 27 1.007 -7.635 5.609 1.00 0.00 H new ATOM 0 HH TYR A 27 2.674 -8.329 6.881 1.00 0.00 H new ATOM 398 N LEU A 28 0.325 -1.289 1.603 1.00 0.00 N ATOM 399 CA LEU A 28 0.316 -0.285 0.544 1.00 0.00 C ATOM 400 C LEU A 28 0.182 1.119 1.126 1.00 0.00 C ATOM 401 O LEU A 28 1.083 1.947 0.992 1.00 0.00 O ATOM 402 CB LEU A 28 -0.830 -0.557 -0.432 1.00 0.00 C ATOM 403 CG LEU A 28 -1.047 0.495 -1.521 1.00 0.00 C ATOM 404 CD1 LEU A 28 0.204 0.647 -2.373 1.00 0.00 C ATOM 405 CD2 LEU A 28 -2.243 0.127 -2.387 1.00 0.00 C ATOM 0 H LEU A 28 -0.544 -1.815 1.693 1.00 0.00 H new ATOM 0 HA LEU A 28 1.264 -0.347 0.009 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.650 -1.518 -0.914 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.753 -0.655 0.140 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.253 1.451 -1.040 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.031 1.399 -3.142 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.038 0.957 -1.743 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.441 -0.307 -2.845 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.383 0.886 -3.156 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.067 -0.840 -2.859 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.138 0.070 -1.767 1.00 0.00 H new ATOM 417 N THR A 29 -0.949 1.379 1.775 1.00 0.00 N ATOM 418 CA THR A 29 -1.201 2.682 2.378 1.00 0.00 C ATOM 419 C THR A 29 0.087 3.300 2.910 1.00 0.00 C ATOM 420 O THR A 29 0.478 4.391 2.496 1.00 0.00 O ATOM 421 CB THR A 29 -2.221 2.580 3.528 1.00 0.00 C ATOM 422 OG1 THR A 29 -3.382 1.865 3.091 1.00 0.00 O ATOM 423 CG2 THR A 29 -2.626 3.963 4.016 1.00 0.00 C ATOM 0 H THR A 29 -1.705 0.705 1.896 1.00 0.00 H new ATOM 0 HA THR A 29 -1.610 3.320 1.594 1.00 0.00 H new ATOM 0 HB THR A 29 -1.753 2.043 4.353 1.00 0.00 H new ATOM 0 HG1 THR A 29 -4.025 1.803 3.828 1.00 0.00 H new ATOM 0 HG21 THR A 29 -3.347 3.866 4.828 1.00 0.00 H new ATOM 0 HG22 THR A 29 -1.745 4.495 4.375 1.00 0.00 H new ATOM 0 HG23 THR A 29 -3.077 4.521 3.195 1.00 0.00 H new ATOM 431 N GLN A 30 0.741 2.596 3.828 1.00 0.00 N ATOM 432 CA GLN A 30 1.985 3.077 4.415 1.00 0.00 C ATOM 433 C GLN A 30 3.065 3.234 3.350 1.00 0.00 C ATOM 434 O GLN A 30 3.832 4.198 3.365 1.00 0.00 O ATOM 435 CB GLN A 30 2.464 2.118 5.506 1.00 0.00 C ATOM 436 CG GLN A 30 1.569 2.098 6.735 1.00 0.00 C ATOM 437 CD GLN A 30 1.985 3.118 7.776 1.00 0.00 C ATOM 438 OE1 GLN A 30 2.910 2.885 8.555 1.00 0.00 O ATOM 439 NE2 GLN A 30 1.303 4.257 7.796 1.00 0.00 N ATOM 0 H GLN A 30 0.430 1.691 4.181 1.00 0.00 H new ATOM 0 HA GLN A 30 1.793 4.054 4.859 1.00 0.00 H new ATOM 0 HB2 GLN A 30 2.522 1.111 5.093 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.474 2.398 5.807 1.00 0.00 H new ATOM 0 HG2 GLN A 30 0.540 2.291 6.433 1.00 0.00 H new ATOM 0 HG3 GLN A 30 1.589 1.103 7.179 1.00 0.00 H new ATOM 0 HE21 GLN A 30 0.544 4.408 7.132 1.00 0.00 H new ATOM 0 HE22 GLN A 30 1.538 4.981 8.475 1.00 0.00 H new ATOM 448 N HIS A 31 3.121 2.280 2.426 1.00 0.00 N ATOM 449 CA HIS A 31 4.108 2.312 1.352 1.00 0.00 C ATOM 450 C HIS A 31 3.983 3.596 0.538 1.00 0.00 C ATOM 451 O HIS A 31 4.946 4.349 0.399 1.00 0.00 O ATOM 452 CB HIS A 31 3.939 1.097 0.440 1.00 0.00 C ATOM 453 CG HIS A 31 4.410 1.332 -0.963 1.00 0.00 C ATOM 454 ND1 HIS A 31 5.593 0.821 -1.455 1.00 0.00 N ATOM 455 CD2 HIS A 31 3.850 2.026 -1.981 1.00 0.00 C ATOM 456 CE1 HIS A 31 5.740 1.192 -2.714 1.00 0.00 C ATOM 457 NE2 HIS A 31 4.696 1.924 -3.057 1.00 0.00 N ATOM 0 H HIS A 31 2.495 1.475 2.399 1.00 0.00 H new ATOM 0 HA HIS A 31 5.100 2.284 1.802 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.488 0.256 0.863 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.887 0.812 0.419 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.912 2.561 -1.952 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.572 0.940 -3.354 1.00 0.00 H new ATOM 0 HE2 HIS A 31 4.543 2.345 -3.973 1.00 0.00 H new ATOM 465 N GLU A 32 2.790 3.838 0.003 1.00 0.00 N ATOM 466 CA GLU A 32 2.541 5.031 -0.799 1.00 0.00 C ATOM 467 C GLU A 32 3.273 6.238 -0.220 1.00 0.00 C ATOM 468 O GLU A 32 3.606 7.180 -0.940 1.00 0.00 O ATOM 469 CB GLU A 32 1.040 5.318 -0.873 1.00 0.00 C ATOM 470 CG GLU A 32 0.237 4.198 -1.513 1.00 0.00 C ATOM 471 CD GLU A 32 -1.259 4.427 -1.421 1.00 0.00 C ATOM 472 OE1 GLU A 32 -1.733 4.810 -0.331 1.00 0.00 O ATOM 473 OE2 GLU A 32 -1.955 4.222 -2.437 1.00 0.00 O ATOM 0 H GLU A 32 1.982 3.225 0.110 1.00 0.00 H new ATOM 0 HA GLU A 32 2.919 4.847 -1.805 1.00 0.00 H new ATOM 0 HB2 GLU A 32 0.662 5.495 0.134 1.00 0.00 H new ATOM 0 HB3 GLU A 32 0.882 6.236 -1.439 1.00 0.00 H new ATOM 0 HG2 GLU A 32 0.523 4.104 -2.561 1.00 0.00 H new ATOM 0 HG3 GLU A 32 0.487 3.254 -1.029 1.00 0.00 H new ATOM 480 N ARG A 33 3.520 6.203 1.086 1.00 0.00 N ATOM 481 CA ARG A 33 4.210 7.294 1.763 1.00 0.00 C ATOM 482 C ARG A 33 5.589 7.528 1.151 1.00 0.00 C ATOM 483 O ARG A 33 5.968 8.665 0.868 1.00 0.00 O ATOM 484 CB ARG A 33 4.348 6.991 3.256 1.00 0.00 C ATOM 485 CG ARG A 33 3.017 6.778 3.959 1.00 0.00 C ATOM 486 CD ARG A 33 3.212 6.440 5.429 1.00 0.00 C ATOM 487 NE ARG A 33 3.646 7.599 6.204 1.00 0.00 N ATOM 488 CZ ARG A 33 3.986 7.539 7.487 1.00 0.00 C ATOM 489 NH1 ARG A 33 3.943 6.383 8.135 1.00 0.00 N ATOM 490 NH2 ARG A 33 4.371 8.638 8.124 1.00 0.00 N ATOM 0 H ARG A 33 3.252 5.431 1.696 1.00 0.00 H new ATOM 0 HA ARG A 33 3.616 8.199 1.637 1.00 0.00 H new ATOM 0 HB2 ARG A 33 4.963 6.100 3.382 1.00 0.00 H new ATOM 0 HB3 ARG A 33 4.876 7.814 3.738 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.408 7.678 3.869 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.470 5.973 3.469 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.278 6.058 5.840 1.00 0.00 H new ATOM 0 HD3 ARG A 33 3.950 5.644 5.523 1.00 0.00 H new ATOM 0 HE ARG A 33 3.691 8.504 5.735 1.00 0.00 H new ATOM 0 HH11 ARG A 33 3.648 5.536 7.649 1.00 0.00 H new ATOM 0 HH12 ARG A 33 4.205 6.340 9.120 1.00 0.00 H new ATOM 0 HH21 ARG A 33 4.406 9.529 7.629 1.00 0.00 H new ATOM 0 HH22 ARG A 33 4.632 8.592 9.109 1.00 0.00 H new ATOM 504 N ILE A 34 6.332 6.445 0.951 1.00 0.00 N ATOM 505 CA ILE A 34 7.668 6.533 0.373 1.00 0.00 C ATOM 506 C ILE A 34 7.717 7.571 -0.744 1.00 0.00 C ATOM 507 O ILE A 34 8.774 8.127 -1.043 1.00 0.00 O ATOM 508 CB ILE A 34 8.130 5.174 -0.185 1.00 0.00 C ATOM 509 CG1 ILE A 34 7.336 4.817 -1.443 1.00 0.00 C ATOM 510 CG2 ILE A 34 7.976 4.088 0.870 1.00 0.00 C ATOM 511 CD1 ILE A 34 8.115 3.980 -2.433 1.00 0.00 C ATOM 0 H ILE A 34 6.032 5.497 1.180 1.00 0.00 H new ATOM 0 HA ILE A 34 8.340 6.835 1.176 1.00 0.00 H new ATOM 0 HB ILE A 34 9.184 5.248 -0.452 1.00 0.00 H new ATOM 0 HG12 ILE A 34 6.435 4.277 -1.153 1.00 0.00 H new ATOM 0 HG13 ILE A 34 7.013 5.736 -1.932 1.00 0.00 H new ATOM 0 HG21 ILE A 34 8.307 3.133 0.461 1.00 0.00 H new ATOM 0 HG22 ILE A 34 8.582 4.338 1.741 1.00 0.00 H new ATOM 0 HG23 ILE A 34 6.929 4.013 1.165 1.00 0.00 H new ATOM 0 HD11 ILE A 34 7.490 3.765 -3.299 1.00 0.00 H new ATOM 0 HD12 ILE A 34 9.002 4.526 -2.753 1.00 0.00 H new ATOM 0 HD13 ILE A 34 8.415 3.044 -1.961 1.00 0.00 H new ATOM 523 N HIS A 35 6.565 7.828 -1.356 1.00 0.00 N ATOM 524 CA HIS A 35 6.476 8.802 -2.438 1.00 0.00 C ATOM 525 C HIS A 35 6.278 10.211 -1.886 1.00 0.00 C ATOM 526 O HIS A 35 7.009 11.137 -2.240 1.00 0.00 O ATOM 527 CB HIS A 35 5.325 8.445 -3.380 1.00 0.00 C ATOM 528 CG HIS A 35 5.382 7.037 -3.887 1.00 0.00 C ATOM 529 ND1 HIS A 35 6.465 6.527 -4.573 1.00 0.00 N ATOM 530 CD2 HIS A 35 4.482 6.029 -3.805 1.00 0.00 C ATOM 531 CE1 HIS A 35 6.228 5.267 -4.891 1.00 0.00 C ATOM 532 NE2 HIS A 35 5.031 4.940 -4.436 1.00 0.00 N ATOM 0 H HIS A 35 5.681 7.376 -1.121 1.00 0.00 H new ATOM 0 HA HIS A 35 7.413 8.777 -2.994 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.380 8.597 -2.859 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.335 9.129 -4.229 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.316 7.042 -4.799 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.512 6.073 -3.331 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.898 4.615 -5.431 1.00 0.00 H new