USER MOD reduce.3.24.130724 H: found=0, std=0, add=202, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 202 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 Single : B 19 TYR OH : rot 180:sc= 0 USER MOD Single : B 20 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 23 GLN : amide:sc= -0.459 X(o=-0.46,f=-0.041) USER MOD Single : B 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 25 TYR OH : rot 180:sc= 0 USER MOD Single : B 27 ASN : amide:sc= 0.518 K(o=0.52,f=-2.8!) USER MOD Single : B 30 THR OG1 : rot 75:sc= 1.33 USER MOD Single : B 32 HIS : no HD1:sc= 0 X(o=0,f=-0.0039) USER MOD Single : B 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 135 N VAL B 12 9.765 9.347 -4.568 1.00 0.00 N ATOM 136 CA VAL B 12 8.327 9.492 -4.692 1.00 0.00 C ATOM 137 C VAL B 12 7.665 8.120 -4.587 1.00 0.00 C ATOM 138 O VAL B 12 6.706 7.960 -3.839 1.00 0.00 O ATOM 139 CB VAL B 12 7.970 10.180 -6.026 1.00 0.00 C ATOM 140 CG1 VAL B 12 6.469 10.505 -6.084 1.00 0.00 C ATOM 141 CG2 VAL B 12 8.767 11.475 -6.237 1.00 0.00 C ATOM 0 HA VAL B 12 7.955 10.121 -3.883 1.00 0.00 H new ATOM 0 HB VAL B 12 8.230 9.479 -6.819 1.00 0.00 H new ATOM 0 HG11 VAL B 12 6.238 10.990 -7.033 1.00 0.00 H new ATOM 0 HG12 VAL B 12 5.894 9.583 -5.998 1.00 0.00 H new ATOM 0 HG13 VAL B 12 6.209 11.173 -5.263 1.00 0.00 H new ATOM 0 HG21 VAL B 12 8.484 11.926 -7.188 1.00 0.00 H new ATOM 0 HG22 VAL B 12 8.551 12.171 -5.427 1.00 0.00 H new ATOM 0 HG23 VAL B 12 9.833 11.249 -6.246 1.00 0.00 H new ATOM 151 N GLU B 13 8.181 7.100 -5.276 1.00 0.00 N ATOM 152 CA GLU B 13 7.584 5.770 -5.246 1.00 0.00 C ATOM 153 C GLU B 13 7.640 5.126 -3.868 1.00 0.00 C ATOM 154 O GLU B 13 6.806 4.271 -3.576 1.00 0.00 O ATOM 155 CB GLU B 13 8.223 4.874 -6.314 1.00 0.00 C ATOM 156 CG GLU B 13 7.491 5.006 -7.657 1.00 0.00 C ATOM 157 CD GLU B 13 6.039 4.506 -7.620 1.00 0.00 C ATOM 158 OE1 GLU B 13 5.730 3.542 -6.883 1.00 0.00 O ATOM 159 OE2 GLU B 13 5.280 4.827 -8.562 1.00 0.00 O ATOM 0 H GLU B 13 9.013 7.174 -5.862 1.00 0.00 H new ATOM 0 HA GLU B 13 6.525 5.887 -5.477 1.00 0.00 H new ATOM 0 HB2 GLU B 13 9.271 5.144 -6.440 1.00 0.00 H new ATOM 0 HB3 GLU B 13 8.199 3.836 -5.984 1.00 0.00 H new ATOM 0 HG2 GLU B 13 7.498 6.052 -7.963 1.00 0.00 H new ATOM 0 HG3 GLU B 13 8.039 4.448 -8.416 1.00 0.00 H new ATOM 166 N ASP B 14 8.610 5.479 -3.027 1.00 0.00 N ATOM 167 CA ASP B 14 8.697 4.910 -1.682 1.00 0.00 C ATOM 168 C ASP B 14 7.603 5.495 -0.783 1.00 0.00 C ATOM 169 O ASP B 14 7.174 4.865 0.183 1.00 0.00 O ATOM 170 CB ASP B 14 10.070 5.203 -1.090 1.00 0.00 C ATOM 171 CG ASP B 14 10.239 4.591 0.296 1.00 0.00 C ATOM 172 OD1 ASP B 14 10.022 3.363 0.428 1.00 0.00 O ATOM 173 OD2 ASP B 14 10.744 5.306 1.191 1.00 0.00 O ATOM 0 H ASP B 14 9.343 6.152 -3.250 1.00 0.00 H new ATOM 0 HA ASP B 14 8.554 3.831 -1.745 1.00 0.00 H new ATOM 0 HB2 ASP B 14 10.841 4.814 -1.754 1.00 0.00 H new ATOM 0 HB3 ASP B 14 10.216 6.282 -1.030 1.00 0.00 H new ATOM 178 N LEU B 15 7.173 6.723 -1.079 1.00 0.00 N ATOM 179 CA LEU B 15 6.139 7.442 -0.368 1.00 0.00 C ATOM 180 C LEU B 15 4.788 6.930 -0.868 1.00 0.00 C ATOM 181 O LEU B 15 4.002 6.396 -0.083 1.00 0.00 O ATOM 182 CB LEU B 15 6.372 8.947 -0.592 1.00 0.00 C ATOM 183 CG LEU B 15 5.361 9.857 0.118 1.00 0.00 C ATOM 184 CD1 LEU B 15 5.354 9.666 1.635 1.00 0.00 C ATOM 185 CD2 LEU B 15 5.718 11.315 -0.180 1.00 0.00 C ATOM 0 H LEU B 15 7.559 7.258 -1.857 1.00 0.00 H new ATOM 0 HA LEU B 15 6.158 7.279 0.710 1.00 0.00 H new ATOM 0 HB2 LEU B 15 7.375 9.202 -0.250 1.00 0.00 H new ATOM 0 HB3 LEU B 15 6.339 9.152 -1.662 1.00 0.00 H new ATOM 0 HG LEU B 15 4.371 9.595 -0.255 1.00 0.00 H new ATOM 0 HD11 LEU B 15 4.620 10.336 2.083 1.00 0.00 H new ATOM 0 HD12 LEU B 15 5.095 8.634 1.871 1.00 0.00 H new ATOM 0 HD13 LEU B 15 6.343 9.892 2.035 1.00 0.00 H new ATOM 0 HD21 LEU B 15 5.007 11.973 0.319 1.00 0.00 H new ATOM 0 HD22 LEU B 15 6.724 11.525 0.184 1.00 0.00 H new ATOM 0 HD23 LEU B 15 5.678 11.487 -1.256 1.00 0.00 H new ATOM 197 N ILE B 16 4.591 6.970 -2.187 1.00 0.00 N ATOM 198 CA ILE B 16 3.378 6.541 -2.862 1.00 0.00 C ATOM 199 C ILE B 16 3.086 5.062 -2.615 1.00 0.00 C ATOM 200 O ILE B 16 1.966 4.752 -2.225 1.00 0.00 O ATOM 201 CB ILE B 16 3.466 6.872 -4.374 1.00 0.00 C ATOM 202 CG1 ILE B 16 3.532 8.390 -4.666 1.00 0.00 C ATOM 203 CG2 ILE B 16 2.317 6.249 -5.189 1.00 0.00 C ATOM 204 CD1 ILE B 16 2.416 9.250 -4.067 1.00 0.00 C ATOM 0 H ILE B 16 5.301 7.316 -2.832 1.00 0.00 H new ATOM 0 HA ILE B 16 2.537 7.093 -2.443 1.00 0.00 H new ATOM 0 HB ILE B 16 4.407 6.423 -4.693 1.00 0.00 H new ATOM 0 HG12 ILE B 16 4.487 8.767 -4.300 1.00 0.00 H new ATOM 0 HG13 ILE B 16 3.528 8.530 -5.747 1.00 0.00 H new ATOM 0 HG21 ILE B 16 2.431 6.514 -6.240 1.00 0.00 H new ATOM 0 HG22 ILE B 16 2.343 5.164 -5.084 1.00 0.00 H new ATOM 0 HG23 ILE B 16 1.363 6.627 -4.821 1.00 0.00 H new ATOM 0 HD11 ILE B 16 2.573 10.293 -4.342 1.00 0.00 H new ATOM 0 HD12 ILE B 16 1.452 8.915 -4.451 1.00 0.00 H new ATOM 0 HD13 ILE B 16 2.427 9.155 -2.981 1.00 0.00 H new ATOM 216 N ARG B 17 4.023 4.127 -2.832 1.00 0.00 N ATOM 217 CA ARG B 17 3.733 2.703 -2.622 1.00 0.00 C ATOM 218 C ARG B 17 3.295 2.403 -1.199 1.00 0.00 C ATOM 219 O ARG B 17 2.286 1.720 -1.037 1.00 0.00 O ATOM 220 CB ARG B 17 4.911 1.806 -3.038 1.00 0.00 C ATOM 221 CG ARG B 17 4.561 0.309 -2.909 1.00 0.00 C ATOM 222 CD ARG B 17 5.624 -0.635 -3.492 1.00 0.00 C ATOM 223 NE ARG B 17 5.767 -0.485 -4.948 1.00 0.00 N ATOM 224 CZ ARG B 17 4.857 -0.768 -5.888 1.00 0.00 C ATOM 225 NH1 ARG B 17 3.745 -1.442 -5.613 1.00 0.00 N ATOM 226 NH2 ARG B 17 5.051 -0.295 -7.108 1.00 0.00 N ATOM 0 H ARG B 17 4.972 4.327 -3.147 1.00 0.00 H new ATOM 0 HA ARG B 17 2.892 2.467 -3.274 1.00 0.00 H new ATOM 0 HB2 ARG B 17 5.191 2.027 -4.068 1.00 0.00 H new ATOM 0 HB3 ARG B 17 5.778 2.032 -2.417 1.00 0.00 H new ATOM 0 HG2 ARG B 17 4.416 0.070 -1.855 1.00 0.00 H new ATOM 0 HG3 ARG B 17 3.611 0.124 -3.411 1.00 0.00 H new ATOM 0 HD2 ARG B 17 6.583 -0.438 -3.013 1.00 0.00 H new ATOM 0 HD3 ARG B 17 5.357 -1.666 -3.260 1.00 0.00 H new ATOM 0 HE ARG B 17 6.662 -0.124 -5.279 1.00 0.00 H new ATOM 0 HH11 ARG B 17 3.564 -1.761 -4.661 1.00 0.00 H new ATOM 0 HH12 ARG B 17 3.073 -1.640 -6.354 1.00 0.00 H new ATOM 0 HH21 ARG B 17 5.877 0.269 -7.311 1.00 0.00 H new ATOM 0 HH22 ARG B 17 4.375 -0.494 -7.846 1.00 0.00 H new ATOM 240 N PHE B 18 3.995 2.940 -0.201 1.00 0.00 N ATOM 241 CA PHE B 18 3.655 2.699 1.193 1.00 0.00 C ATOM 242 C PHE B 18 2.268 3.247 1.535 1.00 0.00 C ATOM 243 O PHE B 18 1.592 2.687 2.394 1.00 0.00 O ATOM 244 CB PHE B 18 4.739 3.316 2.083 1.00 0.00 C ATOM 245 CG PHE B 18 4.708 2.861 3.527 1.00 0.00 C ATOM 246 CD1 PHE B 18 4.958 1.511 3.828 1.00 0.00 C ATOM 247 CD2 PHE B 18 4.465 3.775 4.571 1.00 0.00 C ATOM 248 CE1 PHE B 18 4.982 1.075 5.161 1.00 0.00 C ATOM 249 CE2 PHE B 18 4.482 3.336 5.907 1.00 0.00 C ATOM 250 CZ PHE B 18 4.743 1.987 6.200 1.00 0.00 C ATOM 0 H PHE B 18 4.804 3.547 -0.337 1.00 0.00 H new ATOM 0 HA PHE B 18 3.615 1.624 1.371 1.00 0.00 H new ATOM 0 HB2 PHE B 18 5.715 3.076 1.662 1.00 0.00 H new ATOM 0 HB3 PHE B 18 4.638 4.401 2.056 1.00 0.00 H new ATOM 0 HD1 PHE B 18 5.133 0.806 3.029 1.00 0.00 H new ATOM 0 HD2 PHE B 18 4.266 4.812 4.346 1.00 0.00 H new ATOM 0 HE1 PHE B 18 5.184 0.039 5.387 1.00 0.00 H new ATOM 0 HE2 PHE B 18 4.294 4.036 6.708 1.00 0.00 H new ATOM 0 HZ PHE B 18 4.760 1.652 7.226 1.00 0.00 H new ATOM 260 N TYR B 19 1.824 4.311 0.856 1.00 0.00 N ATOM 261 CA TYR B 19 0.514 4.897 1.113 1.00 0.00 C ATOM 262 C TYR B 19 -0.569 4.126 0.373 1.00 0.00 C ATOM 263 O TYR B 19 -1.620 3.803 0.923 1.00 0.00 O ATOM 264 CB TYR B 19 0.497 6.359 0.664 1.00 0.00 C ATOM 265 CG TYR B 19 -0.628 7.146 1.300 1.00 0.00 C ATOM 266 CD1 TYR B 19 -0.794 7.158 2.699 1.00 0.00 C ATOM 267 CD2 TYR B 19 -1.552 7.813 0.483 1.00 0.00 C ATOM 268 CE1 TYR B 19 -1.903 7.797 3.273 1.00 0.00 C ATOM 269 CE2 TYR B 19 -2.678 8.434 1.046 1.00 0.00 C ATOM 270 CZ TYR B 19 -2.859 8.430 2.448 1.00 0.00 C ATOM 271 OH TYR B 19 -3.942 9.039 3.004 1.00 0.00 O ATOM 0 H TYR B 19 2.357 4.781 0.124 1.00 0.00 H new ATOM 0 HA TYR B 19 0.317 4.844 2.184 1.00 0.00 H new ATOM 0 HB2 TYR B 19 1.450 6.824 0.916 1.00 0.00 H new ATOM 0 HB3 TYR B 19 0.398 6.402 -0.421 1.00 0.00 H new ATOM 0 HD1 TYR B 19 -0.065 6.674 3.332 1.00 0.00 H new ATOM 0 HD2 TYR B 19 -1.397 7.849 -0.585 1.00 0.00 H new ATOM 0 HE1 TYR B 19 -2.026 7.805 4.346 1.00 0.00 H new ATOM 0 HE2 TYR B 19 -3.405 8.914 0.409 1.00 0.00 H new ATOM 0 HH TYR B 19 -4.499 9.426 2.296 1.00 0.00 H new ATOM 281 N ASN B 20 -0.310 3.846 -0.900 1.00 0.00 N ATOM 282 CA ASN B 20 -1.208 3.108 -1.772 1.00 0.00 C ATOM 283 C ASN B 20 -1.471 1.719 -1.195 1.00 0.00 C ATOM 284 O ASN B 20 -2.589 1.228 -1.304 1.00 0.00 O ATOM 285 CB ASN B 20 -0.630 2.993 -3.183 1.00 0.00 C ATOM 286 CG ASN B 20 -1.587 2.181 -4.042 1.00 0.00 C ATOM 287 OD1 ASN B 20 -2.680 2.647 -4.355 1.00 0.00 O ATOM 288 ND2 ASN B 20 -1.248 0.946 -4.366 1.00 0.00 N ATOM 0 H ASN B 20 0.552 4.134 -1.362 1.00 0.00 H new ATOM 0 HA ASN B 20 -2.150 3.653 -1.835 1.00 0.00 H new ATOM 0 HB2 ASN B 20 -0.486 3.984 -3.613 1.00 0.00 H new ATOM 0 HB3 ASN B 20 0.348 2.513 -3.152 1.00 0.00 H new ATOM 0 HD21 ASN B 20 -1.899 0.358 -4.887 1.00 0.00 H new ATOM 0 HD22 ASN B 20 -0.335 0.580 -4.096 1.00 0.00 H new ATOM 295 N ASP B 21 -0.485 1.127 -0.515 1.00 0.00 N ATOM 296 CA ASP B 21 -0.610 -0.190 0.099 1.00 0.00 C ATOM 297 C ASP B 21 -1.689 -0.160 1.181 1.00 0.00 C ATOM 298 O ASP B 21 -2.511 -1.073 1.269 1.00 0.00 O ATOM 299 CB ASP B 21 0.733 -0.637 0.683 1.00 0.00 C ATOM 300 CG ASP B 21 0.617 -2.052 1.232 1.00 0.00 C ATOM 301 OD1 ASP B 21 0.347 -2.969 0.423 1.00 0.00 O ATOM 302 OD2 ASP B 21 0.748 -2.237 2.465 1.00 0.00 O ATOM 0 H ASP B 21 0.430 1.556 -0.376 1.00 0.00 H new ATOM 0 HA ASP B 21 -0.903 -0.910 -0.665 1.00 0.00 H new ATOM 0 HB2 ASP B 21 1.504 -0.599 -0.086 1.00 0.00 H new ATOM 0 HB3 ASP B 21 1.039 0.045 1.476 1.00 0.00 H new ATOM 307 N LEU B 22 -1.727 0.907 1.987 1.00 0.00 N ATOM 308 CA LEU B 22 -2.727 1.074 3.039 1.00 0.00 C ATOM 309 C LEU B 22 -4.093 1.257 2.376 1.00 0.00 C ATOM 310 O LEU B 22 -5.093 0.706 2.843 1.00 0.00 O ATOM 311 CB LEU B 22 -2.403 2.294 3.923 1.00 0.00 C ATOM 312 CG LEU B 22 -1.165 2.130 4.821 1.00 0.00 C ATOM 313 CD1 LEU B 22 -0.806 3.482 5.452 1.00 0.00 C ATOM 314 CD2 LEU B 22 -1.401 1.105 5.939 1.00 0.00 C ATOM 0 H LEU B 22 -1.063 1.678 1.925 1.00 0.00 H new ATOM 0 HA LEU B 22 -2.729 0.193 3.680 1.00 0.00 H new ATOM 0 HB2 LEU B 22 -2.256 3.162 3.280 1.00 0.00 H new ATOM 0 HB3 LEU B 22 -3.266 2.507 4.554 1.00 0.00 H new ATOM 0 HG LEU B 22 -0.349 1.770 4.195 1.00 0.00 H new ATOM 0 HD11 LEU B 22 0.071 3.365 6.088 1.00 0.00 H new ATOM 0 HD12 LEU B 22 -0.590 4.205 4.665 1.00 0.00 H new ATOM 0 HD13 LEU B 22 -1.644 3.838 6.051 1.00 0.00 H new ATOM 0 HD21 LEU B 22 -0.502 1.020 6.550 1.00 0.00 H new ATOM 0 HD22 LEU B 22 -2.234 1.431 6.562 1.00 0.00 H new ATOM 0 HD23 LEU B 22 -1.635 0.135 5.500 1.00 0.00 H new ATOM 326 N GLN B 23 -4.150 2.043 1.296 1.00 0.00 N ATOM 327 CA GLN B 23 -5.387 2.287 0.564 1.00 0.00 C ATOM 328 C GLN B 23 -5.876 1.022 -0.148 1.00 0.00 C ATOM 329 O GLN B 23 -7.084 0.881 -0.332 1.00 0.00 O ATOM 330 CB GLN B 23 -5.201 3.412 -0.461 1.00 0.00 C ATOM 331 CG GLN B 23 -4.954 4.771 0.198 1.00 0.00 C ATOM 332 CD GLN B 23 -4.820 5.853 -0.864 1.00 0.00 C ATOM 333 OE1 GLN B 23 -5.806 6.304 -1.448 1.00 0.00 O ATOM 334 NE2 GLN B 23 -3.602 6.229 -1.203 1.00 0.00 N ATOM 0 H GLN B 23 -3.339 2.525 0.909 1.00 0.00 H new ATOM 0 HA GLN B 23 -6.139 2.587 1.294 1.00 0.00 H new ATOM 0 HB2 GLN B 23 -4.361 3.170 -1.113 1.00 0.00 H new ATOM 0 HB3 GLN B 23 -6.087 3.474 -1.092 1.00 0.00 H new ATOM 0 HG2 GLN B 23 -5.777 5.012 0.871 1.00 0.00 H new ATOM 0 HG3 GLN B 23 -4.048 4.731 0.803 1.00 0.00 H new ATOM 0 HE21 GLN B 23 -2.795 5.847 -0.710 1.00 0.00 H new ATOM 0 HE22 GLN B 23 -3.467 6.902 -1.958 1.00 0.00 H new ATOM 343 N GLN B 24 -4.990 0.082 -0.495 1.00 0.00 N ATOM 344 CA GLN B 24 -5.348 -1.159 -1.173 1.00 0.00 C ATOM 345 C GLN B 24 -6.279 -1.971 -0.288 1.00 0.00 C ATOM 346 O GLN B 24 -7.290 -2.483 -0.767 1.00 0.00 O ATOM 347 CB GLN B 24 -4.093 -1.933 -1.586 1.00 0.00 C ATOM 348 CG GLN B 24 -4.415 -3.071 -2.566 1.00 0.00 C ATOM 349 CD GLN B 24 -3.156 -3.585 -3.254 1.00 0.00 C ATOM 350 OE1 GLN B 24 -2.642 -4.658 -2.943 1.00 0.00 O ATOM 351 NE2 GLN B 24 -2.582 -2.821 -4.169 1.00 0.00 N ATOM 0 H GLN B 24 -3.991 0.168 -0.308 1.00 0.00 H new ATOM 0 HA GLN B 24 -5.884 -0.935 -2.095 1.00 0.00 H new ATOM 0 HB2 GLN B 24 -3.380 -1.249 -2.047 1.00 0.00 H new ATOM 0 HB3 GLN B 24 -3.612 -2.344 -0.698 1.00 0.00 H new ATOM 0 HG2 GLN B 24 -4.898 -3.888 -2.031 1.00 0.00 H new ATOM 0 HG3 GLN B 24 -5.123 -2.718 -3.316 1.00 0.00 H new ATOM 0 HE21 GLN B 24 -3.006 -1.931 -4.429 1.00 0.00 H new ATOM 0 HE22 GLN B 24 -1.715 -3.122 -4.615 1.00 0.00 H new ATOM 360 N TYR B 25 -6.018 -1.959 1.018 1.00 0.00 N ATOM 361 CA TYR B 25 -6.836 -2.662 1.992 1.00 0.00 C ATOM 362 C TYR B 25 -8.258 -2.091 1.963 1.00 0.00 C ATOM 363 O TYR B 25 -9.219 -2.836 2.108 1.00 0.00 O ATOM 364 CB TYR B 25 -6.198 -2.540 3.383 1.00 0.00 C ATOM 365 CG TYR B 25 -6.696 -3.544 4.407 1.00 0.00 C ATOM 366 CD1 TYR B 25 -6.337 -4.898 4.277 1.00 0.00 C ATOM 367 CD2 TYR B 25 -7.453 -3.130 5.521 1.00 0.00 C ATOM 368 CE1 TYR B 25 -6.720 -5.836 5.248 1.00 0.00 C ATOM 369 CE2 TYR B 25 -7.838 -4.062 6.504 1.00 0.00 C ATOM 370 CZ TYR B 25 -7.466 -5.421 6.370 1.00 0.00 C ATOM 371 OH TYR B 25 -7.822 -6.340 7.306 1.00 0.00 O ATOM 0 H TYR B 25 -5.229 -1.458 1.427 1.00 0.00 H new ATOM 0 HA TYR B 25 -6.893 -3.722 1.746 1.00 0.00 H new ATOM 0 HB2 TYR B 25 -5.118 -2.651 3.282 1.00 0.00 H new ATOM 0 HB3 TYR B 25 -6.381 -1.535 3.763 1.00 0.00 H new ATOM 0 HD1 TYR B 25 -5.761 -5.219 3.422 1.00 0.00 H new ATOM 0 HD2 TYR B 25 -7.739 -2.093 5.621 1.00 0.00 H new ATOM 0 HE1 TYR B 25 -6.444 -6.874 5.136 1.00 0.00 H new ATOM 0 HE2 TYR B 25 -8.416 -3.741 7.358 1.00 0.00 H new ATOM 0 HH TYR B 25 -8.332 -5.901 8.019 1.00 0.00 H new ATOM 381 N LEU B 26 -8.440 -0.805 1.649 1.00 0.00 N ATOM 382 CA LEU B 26 -9.769 -0.193 1.593 1.00 0.00 C ATOM 383 C LEU B 26 -10.427 -0.281 0.224 1.00 0.00 C ATOM 384 O LEU B 26 -11.654 -0.286 0.098 1.00 0.00 O ATOM 385 CB LEU B 26 -9.704 1.275 2.038 1.00 0.00 C ATOM 386 CG LEU B 26 -9.185 1.477 3.471 1.00 0.00 C ATOM 387 CD1 LEU B 26 -8.928 2.963 3.723 1.00 0.00 C ATOM 388 CD2 LEU B 26 -10.162 0.935 4.518 1.00 0.00 C ATOM 0 H LEU B 26 -7.677 -0.165 1.428 1.00 0.00 H new ATOM 0 HA LEU B 26 -10.390 -0.769 2.279 1.00 0.00 H new ATOM 0 HB2 LEU B 26 -9.061 1.823 1.350 1.00 0.00 H new ATOM 0 HB3 LEU B 26 -10.700 1.711 1.959 1.00 0.00 H new ATOM 0 HG LEU B 26 -8.255 0.917 3.567 1.00 0.00 H new ATOM 0 HD11 LEU B 26 -8.560 3.101 4.740 1.00 0.00 H new ATOM 0 HD12 LEU B 26 -8.184 3.329 3.015 1.00 0.00 H new ATOM 0 HD13 LEU B 26 -9.856 3.520 3.594 1.00 0.00 H new ATOM 0 HD21 LEU B 26 -9.754 1.099 5.515 1.00 0.00 H new ATOM 0 HD22 LEU B 26 -11.117 1.452 4.427 1.00 0.00 H new ATOM 0 HD23 LEU B 26 -10.311 -0.133 4.358 1.00 0.00 H new ATOM 400 N ASN B 27 -9.628 -0.590 -0.779 1.00 0.00 N ATOM 401 CA ASN B 27 -10.013 -0.693 -2.162 1.00 0.00 C ATOM 402 C ASN B 27 -10.219 -2.099 -2.684 1.00 0.00 C ATOM 403 O ASN B 27 -10.758 -2.263 -3.778 1.00 0.00 O ATOM 404 CB ASN B 27 -8.955 0.047 -2.966 1.00 0.00 C ATOM 405 CG ASN B 27 -9.277 1.523 -3.096 1.00 0.00 C ATOM 406 OD1 ASN B 27 -10.247 1.900 -3.748 1.00 0.00 O ATOM 407 ND2 ASN B 27 -8.557 2.367 -2.381 1.00 0.00 N ATOM 0 H ASN B 27 -8.637 -0.786 -0.636 1.00 0.00 H new ATOM 0 HA ASN B 27 -11.003 -0.249 -2.267 1.00 0.00 H new ATOM 0 HB2 ASN B 27 -7.984 -0.072 -2.486 1.00 0.00 H new ATOM 0 HB3 ASN B 27 -8.876 -0.397 -3.958 1.00 0.00 H new ATOM 0 HD21 ASN B 27 -8.802 3.357 -2.362 1.00 0.00 H new ATOM 0 HD22 ASN B 27 -7.756 2.029 -1.848 1.00 0.00 H new ATOM 414 N VAL B 28 -9.947 -3.097 -1.864 1.00 0.00 N ATOM 415 CA VAL B 28 -10.130 -4.493 -2.220 1.00 0.00 C ATOM 416 C VAL B 28 -11.044 -5.155 -1.194 1.00 0.00 C ATOM 417 O VAL B 28 -11.684 -6.159 -1.504 1.00 0.00 O ATOM 418 CB VAL B 28 -8.742 -5.160 -2.343 1.00 0.00 C ATOM 419 CG1 VAL B 28 -8.857 -6.668 -2.587 1.00 0.00 C ATOM 420 CG2 VAL B 28 -7.921 -4.533 -3.487 1.00 0.00 C ATOM 0 H VAL B 28 -9.588 -2.960 -0.919 1.00 0.00 H new ATOM 0 HA VAL B 28 -10.621 -4.603 -3.187 1.00 0.00 H new ATOM 0 HB VAL B 28 -8.233 -4.992 -1.394 1.00 0.00 H new ATOM 0 HG11 VAL B 28 -7.860 -7.101 -2.668 1.00 0.00 H new ATOM 0 HG12 VAL B 28 -9.387 -7.132 -1.755 1.00 0.00 H new ATOM 0 HG13 VAL B 28 -9.406 -6.846 -3.512 1.00 0.00 H new ATOM 0 HG21 VAL B 28 -6.949 -5.023 -3.549 1.00 0.00 H new ATOM 0 HG22 VAL B 28 -8.453 -4.662 -4.430 1.00 0.00 H new ATOM 0 HG23 VAL B 28 -7.779 -3.470 -3.293 1.00 0.00 H new ATOM 430 N VAL B 29 -11.249 -4.511 -0.040 1.00 0.00 N ATOM 431 CA VAL B 29 -12.088 -5.080 1.003 1.00 0.00 C ATOM 432 C VAL B 29 -13.439 -4.387 1.008 1.00 0.00 C ATOM 433 O VAL B 29 -14.476 -5.014 0.771 1.00 0.00 O ATOM 434 CB VAL B 29 -11.335 -5.077 2.345 1.00 0.00 C ATOM 435 CG1 VAL B 29 -12.166 -5.765 3.413 1.00 0.00 C ATOM 436 CG2 VAL B 29 -9.977 -5.798 2.258 1.00 0.00 C ATOM 0 H VAL B 29 -10.846 -3.602 0.188 1.00 0.00 H new ATOM 0 HA VAL B 29 -12.306 -6.130 0.807 1.00 0.00 H new ATOM 0 HB VAL B 29 -11.160 -4.032 2.600 1.00 0.00 H new ATOM 0 HG11 VAL B 29 -11.623 -5.757 4.358 1.00 0.00 H new ATOM 0 HG12 VAL B 29 -13.112 -5.238 3.534 1.00 0.00 H new ATOM 0 HG13 VAL B 29 -12.360 -6.795 3.115 1.00 0.00 H new ATOM 0 HG21 VAL B 29 -9.486 -5.768 3.231 1.00 0.00 H new ATOM 0 HG22 VAL B 29 -10.134 -6.835 1.963 1.00 0.00 H new ATOM 0 HG23 VAL B 29 -9.348 -5.302 1.519 1.00 0.00 H new ATOM 446 N THR B 30 -13.431 -3.073 1.167 1.00 0.00 N ATOM 447 CA THR B 30 -14.659 -2.302 1.195 1.00 0.00 C ATOM 448 C THR B 30 -15.231 -2.090 -0.203 1.00 0.00 C ATOM 449 O THR B 30 -16.451 -2.132 -0.342 1.00 0.00 O ATOM 450 CB THR B 30 -14.491 -0.992 1.990 1.00 0.00 C ATOM 451 OG1 THR B 30 -13.138 -0.677 2.273 1.00 0.00 O ATOM 452 CG2 THR B 30 -15.201 -1.107 3.340 1.00 0.00 C ATOM 0 H THR B 30 -12.582 -2.518 1.279 1.00 0.00 H new ATOM 0 HA THR B 30 -15.404 -2.888 1.734 1.00 0.00 H new ATOM 0 HB THR B 30 -14.915 -0.210 1.360 1.00 0.00 H new ATOM 0 HG1 THR B 30 -12.702 -0.347 1.460 1.00 0.00 H new ATOM 0 HG21 THR B 30 -15.078 -0.178 3.896 1.00 0.00 H new ATOM 0 HG22 THR B 30 -16.262 -1.295 3.178 1.00 0.00 H new ATOM 0 HG23 THR B 30 -14.769 -1.930 3.909 1.00 0.00 H new ATOM 460 N ARG B 31 -14.407 -2.032 -1.261 1.00 0.00 N ATOM 461 CA ARG B 31 -14.925 -1.833 -2.623 1.00 0.00 C ATOM 462 C ARG B 31 -15.798 -3.003 -3.068 1.00 0.00 C ATOM 463 O ARG B 31 -16.690 -2.832 -3.888 1.00 0.00 O ATOM 464 CB ARG B 31 -13.755 -1.633 -3.597 1.00 0.00 C ATOM 465 CG ARG B 31 -14.103 -1.023 -4.970 1.00 0.00 C ATOM 466 CD ARG B 31 -12.864 -1.131 -5.875 1.00 0.00 C ATOM 467 NE ARG B 31 -12.929 -0.295 -7.086 1.00 0.00 N ATOM 468 CZ ARG B 31 -12.281 0.865 -7.278 1.00 0.00 C ATOM 469 NH1 ARG B 31 -11.625 1.457 -6.283 1.00 0.00 N ATOM 470 NH2 ARG B 31 -12.269 1.445 -8.470 1.00 0.00 N ATOM 0 H ARG B 31 -13.392 -2.119 -1.202 1.00 0.00 H new ATOM 0 HA ARG B 31 -15.552 -0.941 -2.623 1.00 0.00 H new ATOM 0 HB2 ARG B 31 -13.016 -0.993 -3.116 1.00 0.00 H new ATOM 0 HB3 ARG B 31 -13.280 -2.600 -3.763 1.00 0.00 H new ATOM 0 HG2 ARG B 31 -14.946 -1.550 -5.417 1.00 0.00 H new ATOM 0 HG3 ARG B 31 -14.401 0.019 -4.858 1.00 0.00 H new ATOM 0 HD2 ARG B 31 -11.982 -0.850 -5.300 1.00 0.00 H new ATOM 0 HD3 ARG B 31 -12.734 -2.172 -6.172 1.00 0.00 H new ATOM 0 HE ARG B 31 -13.520 -0.628 -7.848 1.00 0.00 H new ATOM 0 HH11 ARG B 31 -11.609 1.030 -5.357 1.00 0.00 H new ATOM 0 HH12 ARG B 31 -11.138 2.338 -6.446 1.00 0.00 H new ATOM 0 HH21 ARG B 31 -12.756 1.010 -9.254 1.00 0.00 H new ATOM 0 HH22 ARG B 31 -11.773 2.326 -8.603 1.00 0.00 H new ATOM 484 N HIS B 32 -15.561 -4.175 -2.491 1.00 0.00 N ATOM 485 CA HIS B 32 -16.278 -5.412 -2.762 1.00 0.00 C ATOM 486 C HIS B 32 -17.530 -5.555 -1.880 1.00 0.00 C ATOM 487 O HIS B 32 -18.204 -6.580 -1.988 1.00 0.00 O ATOM 488 CB HIS B 32 -15.315 -6.601 -2.556 1.00 0.00 C ATOM 489 CG HIS B 32 -14.586 -7.044 -3.805 1.00 0.00 C ATOM 490 ND1 HIS B 32 -14.565 -8.332 -4.295 1.00 0.00 N ATOM 491 CD2 HIS B 32 -13.807 -6.279 -4.630 1.00 0.00 C ATOM 492 CE1 HIS B 32 -13.782 -8.350 -5.385 1.00 0.00 C ATOM 493 NE2 HIS B 32 -13.309 -7.118 -5.636 1.00 0.00 N ATOM 0 H HIS B 32 -14.830 -4.293 -1.790 1.00 0.00 H new ATOM 0 HA HIS B 32 -16.628 -5.397 -3.794 1.00 0.00 H new ATOM 0 HB2 HIS B 32 -14.579 -6.329 -1.799 1.00 0.00 H new ATOM 0 HB3 HIS B 32 -15.880 -7.446 -2.162 1.00 0.00 H new ATOM 0 HD2 HIS B 32 -13.612 -5.222 -4.525 1.00 0.00 H new ATOM 0 HE1 HIS B 32 -13.564 -9.228 -5.975 1.00 0.00 H new ATOM 0 HE2 HIS B 32 -12.704 -6.845 -6.410 1.00 0.00 H new ATOM 501 N ARG B 33 -17.835 -4.618 -0.968 1.00 0.00 N ATOM 502 CA ARG B 33 -19.006 -4.715 -0.092 1.00 0.00 C ATOM 503 C ARG B 33 -19.707 -3.366 0.062 1.00 0.00 C ATOM 504 O ARG B 33 -20.771 -3.193 -0.537 1.00 0.00 O ATOM 505 CB ARG B 33 -18.619 -5.335 1.266 1.00 0.00 C ATOM 506 CG ARG B 33 -18.195 -6.812 1.172 1.00 0.00 C ATOM 507 CD ARG B 33 -18.223 -7.506 2.540 1.00 0.00 C ATOM 508 NE ARG B 33 -19.607 -7.740 2.978 1.00 0.00 N ATOM 509 CZ ARG B 33 -20.088 -7.802 4.221 1.00 0.00 C ATOM 510 NH1 ARG B 33 -19.291 -7.739 5.276 1.00 0.00 N ATOM 511 NH2 ARG B 33 -21.398 -7.913 4.392 1.00 0.00 N ATOM 0 H ARG B 33 -17.277 -3.777 -0.820 1.00 0.00 H new ATOM 0 HA ARG B 33 -19.728 -5.383 -0.561 1.00 0.00 H new ATOM 0 HB2 ARG B 33 -17.802 -4.758 1.699 1.00 0.00 H new ATOM 0 HB3 ARG B 33 -19.465 -5.251 1.948 1.00 0.00 H new ATOM 0 HG2 ARG B 33 -18.859 -7.337 0.486 1.00 0.00 H new ATOM 0 HG3 ARG B 33 -17.190 -6.875 0.754 1.00 0.00 H new ATOM 0 HD2 ARG B 33 -17.690 -8.455 2.483 1.00 0.00 H new ATOM 0 HD3 ARG B 33 -17.703 -6.892 3.275 1.00 0.00 H new ATOM 0 HE ARG B 33 -20.290 -7.873 2.232 1.00 0.00 H new ATOM 0 HH11 ARG B 33 -18.284 -7.641 5.149 1.00 0.00 H new ATOM 0 HH12 ARG B 33 -19.684 -7.789 6.216 1.00 0.00 H new ATOM 0 HH21 ARG B 33 -22.017 -7.949 3.582 1.00 0.00 H new ATOM 0 HH22 ARG B 33 -21.787 -7.962 5.334 1.00 0.00 H new ATOM 525 N TYR B 34 -19.161 -2.460 0.878 1.00 0.00 N ATOM 526 CA TYR B 34 -19.704 -1.132 1.143 1.00 0.00 C ATOM 527 C TYR B 34 -19.936 -0.401 -0.178 1.00 0.00 C ATOM 528 O TYR B 34 -19.152 -0.506 -1.115 1.00 0.00 O ATOM 529 CB TYR B 34 -18.732 -0.369 2.054 1.00 0.00 C ATOM 530 CG TYR B 34 -19.030 1.107 2.240 1.00 0.00 C ATOM 531 CD1 TYR B 34 -18.542 2.022 1.292 1.00 0.00 C ATOM 532 CD2 TYR B 34 -19.751 1.575 3.357 1.00 0.00 C ATOM 533 CE1 TYR B 34 -18.772 3.396 1.443 1.00 0.00 C ATOM 534 CE2 TYR B 34 -19.975 2.956 3.525 1.00 0.00 C ATOM 535 CZ TYR B 34 -19.489 3.873 2.562 1.00 0.00 C ATOM 536 OH TYR B 34 -19.709 5.212 2.681 1.00 0.00 O ATOM 0 H TYR B 34 -18.297 -2.641 1.389 1.00 0.00 H new ATOM 0 HA TYR B 34 -20.665 -1.206 1.653 1.00 0.00 H new ATOM 0 HB2 TYR B 34 -18.729 -0.847 3.034 1.00 0.00 H new ATOM 0 HB3 TYR B 34 -17.726 -0.470 1.647 1.00 0.00 H new ATOM 0 HD1 TYR B 34 -17.985 1.663 0.439 1.00 0.00 H new ATOM 0 HD2 TYR B 34 -20.132 0.874 4.085 1.00 0.00 H new ATOM 0 HE1 TYR B 34 -18.401 4.090 0.704 1.00 0.00 H new ATOM 0 HE2 TYR B 34 -20.517 3.315 4.388 1.00 0.00 H new ATOM 0 HH TYR B 34 -20.216 5.389 3.501 1.00 0.00 H new