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=-0.00741 X(o=-0.0074,f=-0.0074) USER MOD Single : B 23 GLN : amide:sc= 0 X(o=0,f=0) 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= -0.0589 X(o=-0.059,f=-0.27) USER MOD Single : B 30 THR OG1 : rot -112:sc= 0.741 USER MOD Single : B 32 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : B 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 135 N VAL B 12 11.076 7.764 -4.347 1.00 0.00 N ATOM 136 CA VAL B 12 9.752 8.380 -4.301 1.00 0.00 C ATOM 137 C VAL B 12 8.659 7.360 -4.631 1.00 0.00 C ATOM 138 O VAL B 12 7.618 7.368 -3.977 1.00 0.00 O ATOM 139 CB VAL B 12 9.706 9.601 -5.242 1.00 0.00 C ATOM 140 CG1 VAL B 12 8.357 10.327 -5.170 1.00 0.00 C ATOM 141 CG2 VAL B 12 10.783 10.630 -4.879 1.00 0.00 C ATOM 0 HA VAL B 12 9.560 8.730 -3.287 1.00 0.00 H new ATOM 0 HB VAL B 12 9.871 9.205 -6.244 1.00 0.00 H new ATOM 0 HG11 VAL B 12 8.367 11.181 -5.848 1.00 0.00 H new ATOM 0 HG12 VAL B 12 7.560 9.643 -5.460 1.00 0.00 H new ATOM 0 HG13 VAL B 12 8.185 10.674 -4.151 1.00 0.00 H new ATOM 0 HG21 VAL B 12 10.722 11.477 -5.562 1.00 0.00 H new ATOM 0 HG22 VAL B 12 10.626 10.976 -3.857 1.00 0.00 H new ATOM 0 HG23 VAL B 12 11.768 10.170 -4.959 1.00 0.00 H new ATOM 151 N GLU B 13 8.870 6.457 -5.596 1.00 0.00 N ATOM 152 CA GLU B 13 7.836 5.479 -5.923 1.00 0.00 C ATOM 153 C GLU B 13 7.616 4.547 -4.729 1.00 0.00 C ATOM 154 O GLU B 13 6.491 4.125 -4.486 1.00 0.00 O ATOM 155 CB GLU B 13 8.185 4.742 -7.220 1.00 0.00 C ATOM 156 CG GLU B 13 7.103 3.735 -7.641 1.00 0.00 C ATOM 157 CD GLU B 13 7.149 2.412 -6.880 1.00 0.00 C ATOM 158 OE1 GLU B 13 8.284 1.954 -6.613 1.00 0.00 O ATOM 159 OE2 GLU B 13 6.201 1.609 -7.059 1.00 0.00 O ATOM 0 H GLU B 13 9.724 6.386 -6.149 1.00 0.00 H new ATOM 0 HA GLU B 13 6.888 5.982 -6.111 1.00 0.00 H new ATOM 0 HB2 GLU B 13 8.329 5.470 -8.019 1.00 0.00 H new ATOM 0 HB3 GLU B 13 9.132 4.218 -7.092 1.00 0.00 H new ATOM 0 HG2 GLU B 13 6.123 4.190 -7.497 1.00 0.00 H new ATOM 0 HG3 GLU B 13 7.207 3.532 -8.707 1.00 0.00 H new ATOM 166 N ASP B 14 8.676 4.229 -3.979 1.00 0.00 N ATOM 167 CA ASP B 14 8.591 3.373 -2.793 1.00 0.00 C ATOM 168 C ASP B 14 7.697 4.018 -1.730 1.00 0.00 C ATOM 169 O ASP B 14 7.012 3.319 -0.986 1.00 0.00 O ATOM 170 CB ASP B 14 9.997 3.174 -2.230 1.00 0.00 C ATOM 171 CG ASP B 14 10.008 2.491 -0.865 1.00 0.00 C ATOM 172 OD1 ASP B 14 9.880 3.214 0.154 1.00 0.00 O ATOM 173 OD2 ASP B 14 10.520 1.354 -0.781 1.00 0.00 O ATOM 0 H ASP B 14 9.620 4.560 -4.179 1.00 0.00 H new ATOM 0 HA ASP B 14 8.158 2.412 -3.071 1.00 0.00 H new ATOM 0 HB2 ASP B 14 10.581 2.578 -2.932 1.00 0.00 H new ATOM 0 HB3 ASP B 14 10.489 4.143 -2.148 1.00 0.00 H new ATOM 178 N LEU B 15 7.767 5.346 -1.629 1.00 0.00 N ATOM 179 CA LEU B 15 7.004 6.169 -0.702 1.00 0.00 C ATOM 180 C LEU B 15 5.531 6.086 -1.101 1.00 0.00 C ATOM 181 O LEU B 15 4.710 5.618 -0.315 1.00 0.00 O ATOM 182 CB LEU B 15 7.575 7.601 -0.749 1.00 0.00 C ATOM 183 CG LEU B 15 7.210 8.465 0.467 1.00 0.00 C ATOM 184 CD1 LEU B 15 8.071 9.738 0.447 1.00 0.00 C ATOM 185 CD2 LEU B 15 5.733 8.858 0.496 1.00 0.00 C ATOM 0 H LEU B 15 8.387 5.899 -2.221 1.00 0.00 H new ATOM 0 HA LEU B 15 7.081 5.826 0.330 1.00 0.00 H new ATOM 0 HB2 LEU B 15 8.661 7.545 -0.828 1.00 0.00 H new ATOM 0 HB3 LEU B 15 7.215 8.094 -1.652 1.00 0.00 H new ATOM 0 HG LEU B 15 7.401 7.871 1.360 1.00 0.00 H new ATOM 0 HD11 LEU B 15 7.821 10.360 1.306 1.00 0.00 H new ATOM 0 HD12 LEU B 15 9.125 9.465 0.492 1.00 0.00 H new ATOM 0 HD13 LEU B 15 7.878 10.293 -0.471 1.00 0.00 H new ATOM 0 HD21 LEU B 15 5.536 9.467 1.378 1.00 0.00 H new ATOM 0 HD22 LEU B 15 5.491 9.428 -0.401 1.00 0.00 H new ATOM 0 HD23 LEU B 15 5.118 7.959 0.532 1.00 0.00 H new ATOM 197 N ILE B 16 5.230 6.421 -2.361 1.00 0.00 N ATOM 198 CA ILE B 16 3.886 6.399 -2.930 1.00 0.00 C ATOM 199 C ILE B 16 3.280 5.011 -2.723 1.00 0.00 C ATOM 200 O ILE B 16 2.149 4.896 -2.250 1.00 0.00 O ATOM 201 CB ILE B 16 3.953 6.779 -4.432 1.00 0.00 C ATOM 202 CG1 ILE B 16 4.269 8.281 -4.588 1.00 0.00 C ATOM 203 CG2 ILE B 16 2.652 6.451 -5.193 1.00 0.00 C ATOM 204 CD1 ILE B 16 4.827 8.656 -5.963 1.00 0.00 C ATOM 0 H ILE B 16 5.939 6.723 -3.029 1.00 0.00 H new ATOM 0 HA ILE B 16 3.247 7.128 -2.431 1.00 0.00 H new ATOM 0 HB ILE B 16 4.749 6.176 -4.869 1.00 0.00 H new ATOM 0 HG12 ILE B 16 3.360 8.855 -4.407 1.00 0.00 H new ATOM 0 HG13 ILE B 16 4.988 8.573 -3.823 1.00 0.00 H new ATOM 0 HG21 ILE B 16 2.760 6.739 -6.239 1.00 0.00 H new ATOM 0 HG22 ILE B 16 2.454 5.381 -5.130 1.00 0.00 H new ATOM 0 HG23 ILE B 16 1.822 7.001 -4.749 1.00 0.00 H new ATOM 0 HD11 ILE B 16 5.024 9.728 -5.996 1.00 0.00 H new ATOM 0 HD12 ILE B 16 5.754 8.111 -6.141 1.00 0.00 H new ATOM 0 HD13 ILE B 16 4.101 8.397 -6.733 1.00 0.00 H new ATOM 216 N ARG B 17 4.015 3.959 -3.091 1.00 0.00 N ATOM 217 CA ARG B 17 3.579 2.576 -2.980 1.00 0.00 C ATOM 218 C ARG B 17 3.235 2.209 -1.547 1.00 0.00 C ATOM 219 O ARG B 17 2.156 1.662 -1.321 1.00 0.00 O ATOM 220 CB ARG B 17 4.669 1.669 -3.575 1.00 0.00 C ATOM 221 CG ARG B 17 4.236 0.202 -3.689 1.00 0.00 C ATOM 222 CD ARG B 17 5.423 -0.751 -3.781 1.00 0.00 C ATOM 223 NE ARG B 17 6.324 -0.448 -4.906 1.00 0.00 N ATOM 224 CZ ARG B 17 7.424 -1.153 -5.173 1.00 0.00 C ATOM 225 NH1 ARG B 17 7.758 -2.201 -4.434 1.00 0.00 N ATOM 226 NH2 ARG B 17 8.224 -0.767 -6.152 1.00 0.00 N ATOM 0 H ARG B 17 4.952 4.054 -3.483 1.00 0.00 H new ATOM 0 HA ARG B 17 2.658 2.435 -3.546 1.00 0.00 H new ATOM 0 HB2 ARG B 17 4.941 2.039 -4.563 1.00 0.00 H new ATOM 0 HB3 ARG B 17 5.563 1.730 -2.954 1.00 0.00 H new ATOM 0 HG2 ARG B 17 3.628 -0.062 -2.824 1.00 0.00 H new ATOM 0 HG3 ARG B 17 3.607 0.080 -4.570 1.00 0.00 H new ATOM 0 HD2 ARG B 17 5.988 -0.708 -2.850 1.00 0.00 H new ATOM 0 HD3 ARG B 17 5.054 -1.772 -3.884 1.00 0.00 H new ATOM 0 HE ARG B 17 6.095 0.341 -5.511 1.00 0.00 H new ATOM 0 HH11 ARG B 17 7.170 -2.479 -3.648 1.00 0.00 H new ATOM 0 HH12 ARG B 17 8.603 -2.730 -4.651 1.00 0.00 H new ATOM 0 HH21 ARG B 17 7.998 0.065 -6.697 1.00 0.00 H new ATOM 0 HH22 ARG B 17 9.067 -1.301 -6.362 1.00 0.00 H new ATOM 240 N PHE B 18 4.123 2.505 -0.601 1.00 0.00 N ATOM 241 CA PHE B 18 3.908 2.210 0.805 1.00 0.00 C ATOM 242 C PHE B 18 2.649 2.910 1.325 1.00 0.00 C ATOM 243 O PHE B 18 1.962 2.365 2.187 1.00 0.00 O ATOM 244 CB PHE B 18 5.165 2.640 1.567 1.00 0.00 C ATOM 245 CG PHE B 18 5.126 2.450 3.069 1.00 0.00 C ATOM 246 CD1 PHE B 18 5.451 1.201 3.631 1.00 0.00 C ATOM 247 CD2 PHE B 18 4.797 3.530 3.911 1.00 0.00 C ATOM 248 CE1 PHE B 18 5.463 1.042 5.026 1.00 0.00 C ATOM 249 CE2 PHE B 18 4.802 3.362 5.306 1.00 0.00 C ATOM 250 CZ PHE B 18 5.139 2.119 5.865 1.00 0.00 C ATOM 0 H PHE B 18 5.016 2.959 -0.794 1.00 0.00 H new ATOM 0 HA PHE B 18 3.742 1.143 0.953 1.00 0.00 H new ATOM 0 HB2 PHE B 18 6.014 2.083 1.172 1.00 0.00 H new ATOM 0 HB3 PHE B 18 5.350 3.694 1.358 1.00 0.00 H new ATOM 0 HD1 PHE B 18 5.691 0.366 2.990 1.00 0.00 H new ATOM 0 HD2 PHE B 18 4.541 4.488 3.484 1.00 0.00 H new ATOM 0 HE1 PHE B 18 5.723 0.086 5.455 1.00 0.00 H new ATOM 0 HE2 PHE B 18 4.546 4.191 5.950 1.00 0.00 H new ATOM 0 HZ PHE B 18 5.149 1.992 6.937 1.00 0.00 H new ATOM 260 N TYR B 19 2.315 4.090 0.790 1.00 0.00 N ATOM 261 CA TYR B 19 1.126 4.811 1.235 1.00 0.00 C ATOM 262 C TYR B 19 -0.129 4.198 0.624 1.00 0.00 C ATOM 263 O TYR B 19 -1.142 4.001 1.303 1.00 0.00 O ATOM 264 CB TYR B 19 1.226 6.295 0.880 1.00 0.00 C ATOM 265 CG TYR B 19 0.435 7.140 1.854 1.00 0.00 C ATOM 266 CD1 TYR B 19 0.938 7.320 3.154 1.00 0.00 C ATOM 267 CD2 TYR B 19 -0.801 7.709 1.497 1.00 0.00 C ATOM 268 CE1 TYR B 19 0.226 8.075 4.094 1.00 0.00 C ATOM 269 CE2 TYR B 19 -1.530 8.457 2.440 1.00 0.00 C ATOM 270 CZ TYR B 19 -1.013 8.644 3.741 1.00 0.00 C ATOM 271 OH TYR B 19 -1.711 9.364 4.657 1.00 0.00 O ATOM 0 H TYR B 19 2.847 4.558 0.057 1.00 0.00 H new ATOM 0 HA TYR B 19 1.061 4.725 2.320 1.00 0.00 H new ATOM 0 HB2 TYR B 19 2.271 6.605 0.889 1.00 0.00 H new ATOM 0 HB3 TYR B 19 0.855 6.456 -0.132 1.00 0.00 H new ATOM 0 HD1 TYR B 19 1.881 6.872 3.430 1.00 0.00 H new ATOM 0 HD2 TYR B 19 -1.190 7.572 0.499 1.00 0.00 H new ATOM 0 HE1 TYR B 19 0.626 8.221 5.087 1.00 0.00 H new ATOM 0 HE2 TYR B 19 -2.483 8.887 2.169 1.00 0.00 H new ATOM 0 HH TYR B 19 -2.543 9.688 4.253 1.00 0.00 H new ATOM 281 N ASN B 20 -0.034 3.878 -0.667 1.00 0.00 N ATOM 282 CA ASN B 20 -1.102 3.271 -1.447 1.00 0.00 C ATOM 283 C ASN B 20 -1.446 1.877 -0.919 1.00 0.00 C ATOM 284 O ASN B 20 -2.566 1.424 -1.107 1.00 0.00 O ATOM 285 CB ASN B 20 -0.689 3.176 -2.918 1.00 0.00 C ATOM 286 CG ASN B 20 -1.848 2.689 -3.776 1.00 0.00 C ATOM 287 OD1 ASN B 20 -2.888 3.339 -3.874 1.00 0.00 O ATOM 288 ND2 ASN B 20 -1.677 1.592 -4.489 1.00 0.00 N ATOM 0 H ASN B 20 0.814 4.040 -1.210 1.00 0.00 H new ATOM 0 HA ASN B 20 -1.986 3.902 -1.356 1.00 0.00 H new ATOM 0 HB2 ASN B 20 -0.355 4.152 -3.270 1.00 0.00 H new ATOM 0 HB3 ASN B 20 0.156 2.495 -3.020 1.00 0.00 H new ATOM 0 HD21 ASN B 20 -2.409 1.278 -5.126 1.00 0.00 H new ATOM 0 HD22 ASN B 20 -0.812 1.058 -4.403 1.00 0.00 H new ATOM 295 N ASP B 21 -0.517 1.219 -0.224 1.00 0.00 N ATOM 296 CA ASP B 21 -0.678 -0.112 0.366 1.00 0.00 C ATOM 297 C ASP B 21 -1.894 -0.118 1.295 1.00 0.00 C ATOM 298 O ASP B 21 -2.850 -0.876 1.091 1.00 0.00 O ATOM 299 CB ASP B 21 0.602 -0.493 1.122 1.00 0.00 C ATOM 300 CG ASP B 21 0.709 -1.990 1.396 1.00 0.00 C ATOM 301 OD1 ASP B 21 -0.255 -2.605 1.907 1.00 0.00 O ATOM 302 OD2 ASP B 21 1.792 -2.554 1.107 1.00 0.00 O ATOM 0 H ASP B 21 0.407 1.615 -0.049 1.00 0.00 H new ATOM 0 HA ASP B 21 -0.846 -0.850 -0.418 1.00 0.00 H new ATOM 0 HB2 ASP B 21 1.468 -0.172 0.543 1.00 0.00 H new ATOM 0 HB3 ASP B 21 0.633 0.047 2.068 1.00 0.00 H new ATOM 307 N LEU B 22 -1.919 0.838 2.231 1.00 0.00 N ATOM 308 CA LEU B 22 -2.994 1.010 3.196 1.00 0.00 C ATOM 309 C LEU B 22 -4.298 1.330 2.466 1.00 0.00 C ATOM 310 O LEU B 22 -5.353 0.831 2.858 1.00 0.00 O ATOM 311 CB LEU B 22 -2.653 2.131 4.197 1.00 0.00 C ATOM 312 CG LEU B 22 -1.740 1.679 5.352 1.00 0.00 C ATOM 313 CD1 LEU B 22 -0.297 1.399 4.913 1.00 0.00 C ATOM 314 CD2 LEU B 22 -1.717 2.749 6.450 1.00 0.00 C ATOM 0 H LEU B 22 -1.172 1.525 2.335 1.00 0.00 H new ATOM 0 HA LEU B 22 -3.115 0.081 3.754 1.00 0.00 H new ATOM 0 HB2 LEU B 22 -2.168 2.948 3.662 1.00 0.00 H new ATOM 0 HB3 LEU B 22 -3.579 2.528 4.613 1.00 0.00 H new ATOM 0 HG LEU B 22 -2.160 0.744 5.722 1.00 0.00 H new ATOM 0 HD11 LEU B 22 0.291 1.085 5.775 1.00 0.00 H new ATOM 0 HD12 LEU B 22 -0.292 0.608 4.163 1.00 0.00 H new ATOM 0 HD13 LEU B 22 0.136 2.305 4.488 1.00 0.00 H new ATOM 0 HD21 LEU B 22 -1.069 2.422 7.263 1.00 0.00 H new ATOM 0 HD22 LEU B 22 -1.338 3.685 6.038 1.00 0.00 H new ATOM 0 HD23 LEU B 22 -2.727 2.902 6.830 1.00 0.00 H new ATOM 326 N GLN B 23 -4.238 2.154 1.414 1.00 0.00 N ATOM 327 CA GLN B 23 -5.417 2.516 0.635 1.00 0.00 C ATOM 328 C GLN B 23 -5.958 1.297 -0.108 1.00 0.00 C ATOM 329 O GLN B 23 -7.169 1.184 -0.274 1.00 0.00 O ATOM 330 CB GLN B 23 -5.112 3.635 -0.369 1.00 0.00 C ATOM 331 CG GLN B 23 -4.628 4.926 0.298 1.00 0.00 C ATOM 332 CD GLN B 23 -4.442 6.045 -0.718 1.00 0.00 C ATOM 333 OE1 GLN B 23 -3.334 6.524 -0.951 1.00 0.00 O ATOM 334 NE2 GLN B 23 -5.508 6.500 -1.355 1.00 0.00 N ATOM 0 H GLN B 23 -3.374 2.584 1.084 1.00 0.00 H new ATOM 0 HA GLN B 23 -6.169 2.881 1.334 1.00 0.00 H new ATOM 0 HB2 GLN B 23 -4.353 3.289 -1.070 1.00 0.00 H new ATOM 0 HB3 GLN B 23 -6.009 3.848 -0.950 1.00 0.00 H new ATOM 0 HG2 GLN B 23 -5.348 5.237 1.055 1.00 0.00 H new ATOM 0 HG3 GLN B 23 -3.685 4.740 0.812 1.00 0.00 H new ATOM 0 HE21 GLN B 23 -6.427 6.102 -1.161 1.00 0.00 H new ATOM 0 HE22 GLN B 23 -5.411 7.249 -2.040 1.00 0.00 H new ATOM 343 N GLN B 24 -5.099 0.375 -0.548 1.00 0.00 N ATOM 344 CA GLN B 24 -5.511 -0.822 -1.258 1.00 0.00 C ATOM 345 C GLN B 24 -6.332 -1.708 -0.325 1.00 0.00 C ATOM 346 O GLN B 24 -7.430 -2.131 -0.694 1.00 0.00 O ATOM 347 CB GLN B 24 -4.300 -1.507 -1.898 1.00 0.00 C ATOM 348 CG GLN B 24 -4.755 -2.466 -3.002 1.00 0.00 C ATOM 349 CD GLN B 24 -3.589 -2.947 -3.851 1.00 0.00 C ATOM 350 OE1 GLN B 24 -3.198 -4.108 -3.774 1.00 0.00 O ATOM 351 NE2 GLN B 24 -3.067 -2.110 -4.731 1.00 0.00 N ATOM 0 H GLN B 24 -4.090 0.446 -0.417 1.00 0.00 H new ATOM 0 HA GLN B 24 -6.167 -0.574 -2.092 1.00 0.00 H new ATOM 0 HB2 GLN B 24 -3.626 -0.757 -2.313 1.00 0.00 H new ATOM 0 HB3 GLN B 24 -3.740 -2.054 -1.140 1.00 0.00 H new ATOM 0 HG2 GLN B 24 -5.256 -3.324 -2.554 1.00 0.00 H new ATOM 0 HG3 GLN B 24 -5.486 -1.967 -3.638 1.00 0.00 H new ATOM 0 HE21 GLN B 24 -3.403 -1.148 -4.782 1.00 0.00 H new ATOM 0 HE22 GLN B 24 -2.328 -2.426 -5.359 1.00 0.00 H new ATOM 360 N TYR B 25 -5.903 -1.836 0.934 1.00 0.00 N ATOM 361 CA TYR B 25 -6.605 -2.617 1.959 1.00 0.00 C ATOM 362 C TYR B 25 -7.929 -1.929 2.319 1.00 0.00 C ATOM 363 O TYR B 25 -8.768 -2.504 3.005 1.00 0.00 O ATOM 364 CB TYR B 25 -5.707 -2.807 3.196 1.00 0.00 C ATOM 365 CG TYR B 25 -6.345 -3.561 4.359 1.00 0.00 C ATOM 366 CD1 TYR B 25 -6.795 -4.884 4.189 1.00 0.00 C ATOM 367 CD2 TYR B 25 -6.499 -2.942 5.615 1.00 0.00 C ATOM 368 CE1 TYR B 25 -7.376 -5.591 5.260 1.00 0.00 C ATOM 369 CE2 TYR B 25 -7.088 -3.632 6.688 1.00 0.00 C ATOM 370 CZ TYR B 25 -7.523 -4.964 6.519 1.00 0.00 C ATOM 371 OH TYR B 25 -8.100 -5.613 7.571 1.00 0.00 O ATOM 0 H TYR B 25 -5.049 -1.395 1.275 1.00 0.00 H new ATOM 0 HA TYR B 25 -6.835 -3.608 1.567 1.00 0.00 H new ATOM 0 HB2 TYR B 25 -4.806 -3.339 2.891 1.00 0.00 H new ATOM 0 HB3 TYR B 25 -5.393 -1.825 3.550 1.00 0.00 H new ATOM 0 HD1 TYR B 25 -6.694 -5.363 3.226 1.00 0.00 H new ATOM 0 HD2 TYR B 25 -6.161 -1.926 5.755 1.00 0.00 H new ATOM 0 HE1 TYR B 25 -7.708 -6.609 5.120 1.00 0.00 H new ATOM 0 HE2 TYR B 25 -7.208 -3.143 7.643 1.00 0.00 H new ATOM 0 HH TYR B 25 -8.112 -5.022 8.353 1.00 0.00 H new ATOM 381 N LEU B 26 -8.196 -0.738 1.781 1.00 0.00 N ATOM 382 CA LEU B 26 -9.404 0.040 2.008 1.00 0.00 C ATOM 383 C LEU B 26 -10.223 0.211 0.749 1.00 0.00 C ATOM 384 O LEU B 26 -11.340 0.715 0.818 1.00 0.00 O ATOM 385 CB LEU B 26 -9.061 1.397 2.650 1.00 0.00 C ATOM 386 CG LEU B 26 -8.452 1.247 4.049 1.00 0.00 C ATOM 387 CD1 LEU B 26 -7.804 2.559 4.502 1.00 0.00 C ATOM 388 CD2 LEU B 26 -9.536 0.827 5.043 1.00 0.00 C ATOM 0 H LEU B 26 -7.545 -0.273 1.148 1.00 0.00 H new ATOM 0 HA LEU B 26 -10.027 -0.520 2.705 1.00 0.00 H new ATOM 0 HB2 LEU B 26 -8.361 1.933 2.008 1.00 0.00 H new ATOM 0 HB3 LEU B 26 -9.964 2.004 2.713 1.00 0.00 H new ATOM 0 HG LEU B 26 -7.680 0.478 4.012 1.00 0.00 H new ATOM 0 HD11 LEU B 26 -7.378 2.430 5.497 1.00 0.00 H new ATOM 0 HD12 LEU B 26 -7.015 2.835 3.803 1.00 0.00 H new ATOM 0 HD13 LEU B 26 -8.557 3.346 4.529 1.00 0.00 H new ATOM 0 HD21 LEU B 26 -9.098 0.722 6.036 1.00 0.00 H new ATOM 0 HD22 LEU B 26 -10.318 1.585 5.070 1.00 0.00 H new ATOM 0 HD23 LEU B 26 -9.965 -0.126 4.733 1.00 0.00 H new ATOM 400 N ASN B 27 -9.729 -0.271 -0.385 1.00 0.00 N ATOM 401 CA ASN B 27 -10.395 -0.203 -1.664 1.00 0.00 C ATOM 402 C ASN B 27 -10.781 -1.569 -2.184 1.00 0.00 C ATOM 403 O ASN B 27 -11.733 -1.705 -2.957 1.00 0.00 O ATOM 404 CB ASN B 27 -9.453 0.477 -2.652 1.00 0.00 C ATOM 405 CG ASN B 27 -9.767 1.952 -2.790 1.00 0.00 C ATOM 406 OD1 ASN B 27 -10.923 2.356 -2.910 1.00 0.00 O ATOM 407 ND2 ASN B 27 -8.752 2.785 -2.688 1.00 0.00 N ATOM 0 H ASN B 27 -8.822 -0.735 -0.433 1.00 0.00 H new ATOM 0 HA ASN B 27 -11.319 0.363 -1.545 1.00 0.00 H new ATOM 0 HB2 ASN B 27 -8.423 0.353 -2.319 1.00 0.00 H new ATOM 0 HB3 ASN B 27 -9.534 -0.006 -3.626 1.00 0.00 H new ATOM 0 HD21 ASN B 27 -8.915 3.792 -2.708 1.00 0.00 H new ATOM 0 HD22 ASN B 27 -7.803 2.423 -2.589 1.00 0.00 H new ATOM 414 N VAL B 28 -9.975 -2.567 -1.853 1.00 0.00 N ATOM 415 CA VAL B 28 -10.221 -3.936 -2.268 1.00 0.00 C ATOM 416 C VAL B 28 -11.169 -4.553 -1.246 1.00 0.00 C ATOM 417 O VAL B 28 -12.014 -5.376 -1.603 1.00 0.00 O ATOM 418 CB VAL B 28 -8.879 -4.693 -2.390 1.00 0.00 C ATOM 419 CG1 VAL B 28 -9.067 -6.182 -2.713 1.00 0.00 C ATOM 420 CG2 VAL B 28 -8.018 -4.061 -3.497 1.00 0.00 C ATOM 0 H VAL B 28 -9.133 -2.449 -1.289 1.00 0.00 H new ATOM 0 HA VAL B 28 -10.687 -3.991 -3.252 1.00 0.00 H new ATOM 0 HB VAL B 28 -8.388 -4.614 -1.420 1.00 0.00 H new ATOM 0 HG11 VAL B 28 -8.092 -6.664 -2.787 1.00 0.00 H new ATOM 0 HG12 VAL B 28 -9.647 -6.656 -1.921 1.00 0.00 H new ATOM 0 HG13 VAL B 28 -9.596 -6.285 -3.661 1.00 0.00 H new ATOM 0 HG21 VAL B 28 -7.074 -4.600 -3.576 1.00 0.00 H new ATOM 0 HG22 VAL B 28 -8.549 -4.117 -4.447 1.00 0.00 H new ATOM 0 HG23 VAL B 28 -7.820 -3.017 -3.253 1.00 0.00 H new ATOM 430 N VAL B 29 -11.121 -4.074 0.005 1.00 0.00 N ATOM 431 CA VAL B 29 -11.978 -4.627 1.040 1.00 0.00 C ATOM 432 C VAL B 29 -13.384 -4.077 0.902 1.00 0.00 C ATOM 433 O VAL B 29 -14.352 -4.826 0.969 1.00 0.00 O ATOM 434 CB VAL B 29 -11.334 -4.496 2.431 1.00 0.00 C ATOM 435 CG1 VAL B 29 -12.233 -5.109 3.512 1.00 0.00 C ATOM 436 CG2 VAL B 29 -9.994 -5.247 2.485 1.00 0.00 C ATOM 0 H VAL B 29 -10.507 -3.319 0.312 1.00 0.00 H new ATOM 0 HA VAL B 29 -12.083 -5.704 0.909 1.00 0.00 H new ATOM 0 HB VAL B 29 -11.189 -3.431 2.611 1.00 0.00 H new ATOM 0 HG11 VAL B 29 -11.755 -5.003 4.486 1.00 0.00 H new ATOM 0 HG12 VAL B 29 -13.194 -4.594 3.522 1.00 0.00 H new ATOM 0 HG13 VAL B 29 -12.390 -6.166 3.298 1.00 0.00 H new ATOM 0 HG21 VAL B 29 -9.557 -5.140 3.478 1.00 0.00 H new ATOM 0 HG22 VAL B 29 -10.160 -6.303 2.273 1.00 0.00 H new ATOM 0 HG23 VAL B 29 -9.313 -4.831 1.742 1.00 0.00 H new ATOM 446 N THR B 30 -13.527 -2.811 0.548 1.00 0.00 N ATOM 447 CA THR B 30 -14.822 -2.190 0.371 1.00 0.00 C ATOM 448 C THR B 30 -15.530 -2.789 -0.844 1.00 0.00 C ATOM 449 O THR B 30 -16.717 -3.110 -0.770 1.00 0.00 O ATOM 450 CB THR B 30 -14.616 -0.681 0.262 1.00 0.00 C ATOM 451 OG1 THR B 30 -13.565 -0.427 -0.644 1.00 0.00 O ATOM 452 CG2 THR B 30 -14.280 -0.082 1.633 1.00 0.00 C ATOM 0 H THR B 30 -12.741 -2.184 0.375 1.00 0.00 H new ATOM 0 HA THR B 30 -15.472 -2.382 1.225 1.00 0.00 H new ATOM 0 HB THR B 30 -15.535 -0.218 -0.096 1.00 0.00 H new ATOM 0 HG1 THR B 30 -12.799 -0.053 -0.160 1.00 0.00 H new ATOM 0 HG21 THR B 30 -14.137 0.994 1.535 1.00 0.00 H new ATOM 0 HG22 THR B 30 -15.098 -0.277 2.326 1.00 0.00 H new ATOM 0 HG23 THR B 30 -13.366 -0.536 2.014 1.00 0.00 H new ATOM 460 N ARG B 31 -14.792 -3.094 -1.916 1.00 0.00 N ATOM 461 CA ARG B 31 -15.394 -3.696 -3.107 1.00 0.00 C ATOM 462 C ARG B 31 -15.877 -5.124 -2.832 1.00 0.00 C ATOM 463 O ARG B 31 -16.749 -5.614 -3.546 1.00 0.00 O ATOM 464 CB ARG B 31 -14.426 -3.623 -4.307 1.00 0.00 C ATOM 465 CG ARG B 31 -15.160 -3.871 -5.641 1.00 0.00 C ATOM 466 CD ARG B 31 -14.262 -3.787 -6.883 1.00 0.00 C ATOM 467 NE ARG B 31 -13.622 -2.475 -7.074 1.00 0.00 N ATOM 468 CZ ARG B 31 -14.192 -1.354 -7.526 1.00 0.00 C ATOM 469 NH1 ARG B 31 -15.501 -1.277 -7.754 1.00 0.00 N ATOM 470 NH2 ARG B 31 -13.424 -0.294 -7.740 1.00 0.00 N ATOM 0 H ARG B 31 -13.787 -2.935 -1.983 1.00 0.00 H new ATOM 0 HA ARG B 31 -16.279 -3.117 -3.371 1.00 0.00 H new ATOM 0 HB2 ARG B 31 -13.947 -2.644 -4.330 1.00 0.00 H new ATOM 0 HB3 ARG B 31 -13.635 -4.362 -4.183 1.00 0.00 H new ATOM 0 HG2 ARG B 31 -15.624 -4.857 -5.609 1.00 0.00 H new ATOM 0 HG3 ARG B 31 -15.965 -3.143 -5.740 1.00 0.00 H new ATOM 0 HD2 ARG B 31 -13.487 -4.550 -6.810 1.00 0.00 H new ATOM 0 HD3 ARG B 31 -14.858 -4.021 -7.765 1.00 0.00 H new ATOM 0 HE ARG B 31 -12.632 -2.415 -6.834 1.00 0.00 H new ATOM 0 HH11 ARG B 31 -16.097 -2.087 -7.584 1.00 0.00 H new ATOM 0 HH12 ARG B 31 -15.908 -0.408 -8.099 1.00 0.00 H new ATOM 0 HH21 ARG B 31 -12.421 -0.346 -7.560 1.00 0.00 H new ATOM 0 HH22 ARG B 31 -13.836 0.573 -8.085 1.00 0.00 H new ATOM 484 N HIS B 32 -15.400 -5.759 -1.763 1.00 0.00 N ATOM 485 CA HIS B 32 -15.770 -7.123 -1.392 1.00 0.00 C ATOM 486 C HIS B 32 -16.631 -7.223 -0.133 1.00 0.00 C ATOM 487 O HIS B 32 -17.374 -8.200 -0.011 1.00 0.00 O ATOM 488 CB HIS B 32 -14.499 -7.978 -1.217 1.00 0.00 C ATOM 489 CG HIS B 32 -14.461 -9.135 -2.175 1.00 0.00 C ATOM 490 ND1 HIS B 32 -14.744 -10.451 -1.883 1.00 0.00 N ATOM 491 CD2 HIS B 32 -14.187 -9.047 -3.511 1.00 0.00 C ATOM 492 CE1 HIS B 32 -14.625 -11.149 -3.022 1.00 0.00 C ATOM 493 NE2 HIS B 32 -14.307 -10.335 -4.048 1.00 0.00 N ATOM 0 H HIS B 32 -14.734 -5.332 -1.119 1.00 0.00 H new ATOM 0 HA HIS B 32 -16.385 -7.498 -2.210 1.00 0.00 H new ATOM 0 HB2 HIS B 32 -13.619 -7.353 -1.368 1.00 0.00 H new ATOM 0 HB3 HIS B 32 -14.452 -8.353 -0.194 1.00 0.00 H new ATOM 0 HD2 HIS B 32 -13.926 -8.150 -4.053 1.00 0.00 H new ATOM 0 HE1 HIS B 32 -14.765 -12.217 -3.106 1.00 0.00 H new ATOM 0 HE2 HIS B 32 -14.179 -10.604 -5.024 1.00 0.00 H new ATOM 501 N ARG B 33 -16.685 -6.194 0.719 1.00 0.00 N ATOM 502 CA ARG B 33 -17.450 -6.221 1.968 1.00 0.00 C ATOM 503 C ARG B 33 -18.407 -5.042 2.163 1.00 0.00 C ATOM 504 O ARG B 33 -19.313 -5.174 2.988 1.00 0.00 O ATOM 505 CB ARG B 33 -16.459 -6.276 3.154 1.00 0.00 C ATOM 506 CG ARG B 33 -15.325 -7.316 3.071 1.00 0.00 C ATOM 507 CD ARG B 33 -15.801 -8.780 3.093 1.00 0.00 C ATOM 508 NE ARG B 33 -14.674 -9.710 2.881 1.00 0.00 N ATOM 509 CZ ARG B 33 -13.665 -9.950 3.729 1.00 0.00 C ATOM 510 NH1 ARG B 33 -13.655 -9.431 4.956 1.00 0.00 N ATOM 511 NH2 ARG B 33 -12.643 -10.690 3.324 1.00 0.00 N ATOM 0 H ARG B 33 -16.195 -5.313 0.559 1.00 0.00 H new ATOM 0 HA ARG B 33 -18.083 -7.107 1.919 1.00 0.00 H new ATOM 0 HB2 ARG B 33 -16.007 -5.290 3.264 1.00 0.00 H new ATOM 0 HB3 ARG B 33 -17.029 -6.468 4.063 1.00 0.00 H new ATOM 0 HG2 ARG B 33 -14.758 -7.145 2.156 1.00 0.00 H new ATOM 0 HG3 ARG B 33 -14.641 -7.157 3.904 1.00 0.00 H new ATOM 0 HD2 ARG B 33 -16.279 -8.996 4.048 1.00 0.00 H new ATOM 0 HD3 ARG B 33 -16.553 -8.933 2.319 1.00 0.00 H new ATOM 0 HE ARG B 33 -14.662 -10.222 1.999 1.00 0.00 H new ATOM 0 HH11 ARG B 33 -14.425 -8.838 5.265 1.00 0.00 H new ATOM 0 HH12 ARG B 33 -12.877 -9.626 5.586 1.00 0.00 H new ATOM 0 HH21 ARG B 33 -12.631 -11.069 2.377 1.00 0.00 H new ATOM 0 HH22 ARG B 33 -11.868 -10.881 3.959 1.00 0.00 H new ATOM 525 N TYR B 34 -18.242 -3.899 1.490 1.00 0.00 N ATOM 526 CA TYR B 34 -19.149 -2.767 1.691 1.00 0.00 C ATOM 527 C TYR B 34 -20.429 -2.907 0.859 1.00 0.00 C ATOM 528 O TYR B 34 -21.372 -2.133 1.002 1.00 0.00 O ATOM 529 CB TYR B 34 -18.433 -1.429 1.421 1.00 0.00 C ATOM 530 CG TYR B 34 -19.303 -0.212 1.675 1.00 0.00 C ATOM 531 CD1 TYR B 34 -19.986 -0.080 2.900 1.00 0.00 C ATOM 532 CD2 TYR B 34 -19.520 0.730 0.652 1.00 0.00 C ATOM 533 CE1 TYR B 34 -20.946 0.929 3.072 1.00 0.00 C ATOM 534 CE2 TYR B 34 -20.458 1.761 0.831 1.00 0.00 C ATOM 535 CZ TYR B 34 -21.197 1.846 2.029 1.00 0.00 C ATOM 536 OH TYR B 34 -22.152 2.801 2.170 1.00 0.00 O ATOM 0 H TYR B 34 -17.499 -3.735 0.811 1.00 0.00 H new ATOM 0 HA TYR B 34 -19.454 -2.772 2.738 1.00 0.00 H new ATOM 0 HB2 TYR B 34 -17.545 -1.368 2.050 1.00 0.00 H new ATOM 0 HB3 TYR B 34 -18.092 -1.412 0.386 1.00 0.00 H new ATOM 0 HD1 TYR B 34 -19.770 -0.759 3.711 1.00 0.00 H new ATOM 0 HD2 TYR B 34 -18.965 0.660 -0.272 1.00 0.00 H new ATOM 0 HE1 TYR B 34 -21.492 1.004 4.001 1.00 0.00 H new ATOM 0 HE2 TYR B 34 -20.613 2.490 0.049 1.00 0.00 H new ATOM 0 HH TYR B 34 -22.191 3.347 1.357 1.00 0.00 H new