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= -0.0235 X(o=-0.023,f=-0.041) USER MOD Single : B 24 GLN : amide:sc= 0.659 K(o=0.66,f=0) USER MOD Single : B 25 TYR OH : rot 180:sc= 0 USER MOD Single : B 27 ASN : amide:sc= -0.0379 X(o=-0.038,f=-0.37) USER MOD Single : B 30 THR OG1 : rot -110:sc= 1.07 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 11.271 9.146 -1.981 1.00 0.00 N ATOM 136 CA VAL B 12 10.166 9.802 -2.665 1.00 0.00 C ATOM 137 C VAL B 12 9.142 8.751 -3.107 1.00 0.00 C ATOM 138 O VAL B 12 7.939 9.024 -3.110 1.00 0.00 O ATOM 139 CB VAL B 12 10.742 10.594 -3.864 1.00 0.00 C ATOM 140 CG1 VAL B 12 9.677 11.376 -4.640 1.00 0.00 C ATOM 141 CG2 VAL B 12 11.799 11.612 -3.403 1.00 0.00 C ATOM 0 HA VAL B 12 9.650 10.498 -2.004 1.00 0.00 H new ATOM 0 HB VAL B 12 11.178 9.836 -4.515 1.00 0.00 H new ATOM 0 HG11 VAL B 12 10.147 11.909 -5.467 1.00 0.00 H new ATOM 0 HG12 VAL B 12 8.931 10.684 -5.031 1.00 0.00 H new ATOM 0 HG13 VAL B 12 9.195 12.092 -3.975 1.00 0.00 H new ATOM 0 HG21 VAL B 12 12.185 12.153 -4.267 1.00 0.00 H new ATOM 0 HG22 VAL B 12 11.345 12.317 -2.707 1.00 0.00 H new ATOM 0 HG23 VAL B 12 12.617 11.088 -2.908 1.00 0.00 H new ATOM 151 N GLU B 13 9.596 7.541 -3.432 1.00 0.00 N ATOM 152 CA GLU B 13 8.761 6.438 -3.881 1.00 0.00 C ATOM 153 C GLU B 13 8.096 5.719 -2.720 1.00 0.00 C ATOM 154 O GLU B 13 6.895 5.484 -2.782 1.00 0.00 O ATOM 155 CB GLU B 13 9.608 5.474 -4.706 1.00 0.00 C ATOM 156 CG GLU B 13 10.084 6.154 -5.996 1.00 0.00 C ATOM 157 CD GLU B 13 10.908 5.182 -6.820 1.00 0.00 C ATOM 158 OE1 GLU B 13 10.301 4.250 -7.397 1.00 0.00 O ATOM 159 OE2 GLU B 13 12.153 5.265 -6.757 1.00 0.00 O ATOM 0 H GLU B 13 10.586 7.299 -3.387 1.00 0.00 H new ATOM 0 HA GLU B 13 7.958 6.841 -4.499 1.00 0.00 H new ATOM 0 HB2 GLU B 13 10.467 5.144 -4.123 1.00 0.00 H new ATOM 0 HB3 GLU B 13 9.027 4.585 -4.949 1.00 0.00 H new ATOM 0 HG2 GLU B 13 9.226 6.498 -6.574 1.00 0.00 H new ATOM 0 HG3 GLU B 13 10.679 7.035 -5.755 1.00 0.00 H new ATOM 166 N ASP B 14 8.819 5.460 -1.630 1.00 0.00 N ATOM 167 CA ASP B 14 8.270 4.765 -0.460 1.00 0.00 C ATOM 168 C ASP B 14 7.065 5.484 0.134 1.00 0.00 C ATOM 169 O ASP B 14 6.103 4.853 0.577 1.00 0.00 O ATOM 170 CB ASP B 14 9.330 4.663 0.620 1.00 0.00 C ATOM 171 CG ASP B 14 8.784 3.958 1.853 1.00 0.00 C ATOM 172 OD1 ASP B 14 8.656 2.717 1.787 1.00 0.00 O ATOM 173 OD2 ASP B 14 8.893 4.556 2.944 1.00 0.00 O ATOM 0 H ASP B 14 9.799 5.724 -1.531 1.00 0.00 H new ATOM 0 HA ASP B 14 7.953 3.780 -0.802 1.00 0.00 H new ATOM 0 HB2 ASP B 14 10.193 4.118 0.237 1.00 0.00 H new ATOM 0 HB3 ASP B 14 9.677 5.660 0.890 1.00 0.00 H new ATOM 178 N LEU B 15 7.105 6.818 0.091 1.00 0.00 N ATOM 179 CA LEU B 15 6.042 7.664 0.598 1.00 0.00 C ATOM 180 C LEU B 15 4.736 7.402 -0.155 1.00 0.00 C ATOM 181 O LEU B 15 3.665 7.578 0.430 1.00 0.00 O ATOM 182 CB LEU B 15 6.463 9.142 0.536 1.00 0.00 C ATOM 183 CG LEU B 15 6.707 9.724 1.942 1.00 0.00 C ATOM 184 CD1 LEU B 15 7.315 11.123 1.826 1.00 0.00 C ATOM 185 CD2 LEU B 15 5.426 9.821 2.782 1.00 0.00 C ATOM 0 H LEU B 15 7.889 7.339 -0.303 1.00 0.00 H new ATOM 0 HA LEU B 15 5.860 7.419 1.644 1.00 0.00 H new ATOM 0 HB2 LEU B 15 7.371 9.237 -0.060 1.00 0.00 H new ATOM 0 HB3 LEU B 15 5.689 9.720 0.032 1.00 0.00 H new ATOM 0 HG LEU B 15 7.388 9.038 2.446 1.00 0.00 H new ATOM 0 HD11 LEU B 15 7.485 11.530 2.823 1.00 0.00 H new ATOM 0 HD12 LEU B 15 8.263 11.065 1.291 1.00 0.00 H new ATOM 0 HD13 LEU B 15 6.631 11.773 1.281 1.00 0.00 H new ATOM 0 HD21 LEU B 15 5.663 10.238 3.761 1.00 0.00 H new ATOM 0 HD22 LEU B 15 4.708 10.467 2.277 1.00 0.00 H new ATOM 0 HD23 LEU B 15 4.996 8.827 2.906 1.00 0.00 H new ATOM 197 N ILE B 16 4.824 6.986 -1.424 1.00 0.00 N ATOM 198 CA ILE B 16 3.696 6.661 -2.284 1.00 0.00 C ATOM 199 C ILE B 16 3.396 5.167 -2.155 1.00 0.00 C ATOM 200 O ILE B 16 2.234 4.810 -1.992 1.00 0.00 O ATOM 201 CB ILE B 16 3.982 7.025 -3.763 1.00 0.00 C ATOM 202 CG1 ILE B 16 4.484 8.469 -3.977 1.00 0.00 C ATOM 203 CG2 ILE B 16 2.742 6.759 -4.643 1.00 0.00 C ATOM 204 CD1 ILE B 16 3.617 9.584 -3.386 1.00 0.00 C ATOM 0 H ILE B 16 5.722 6.864 -1.892 1.00 0.00 H new ATOM 0 HA ILE B 16 2.833 7.247 -1.969 1.00 0.00 H new ATOM 0 HB ILE B 16 4.801 6.372 -4.066 1.00 0.00 H new ATOM 0 HG12 ILE B 16 5.484 8.550 -3.550 1.00 0.00 H new ATOM 0 HG13 ILE B 16 4.580 8.642 -5.049 1.00 0.00 H new ATOM 0 HG21 ILE B 16 2.966 7.022 -5.677 1.00 0.00 H new ATOM 0 HG22 ILE B 16 2.475 5.704 -4.587 1.00 0.00 H new ATOM 0 HG23 ILE B 16 1.907 7.364 -4.288 1.00 0.00 H new ATOM 0 HD11 ILE B 16 4.072 10.551 -3.601 1.00 0.00 H new ATOM 0 HD12 ILE B 16 2.622 9.545 -3.829 1.00 0.00 H new ATOM 0 HD13 ILE B 16 3.539 9.451 -2.307 1.00 0.00 H new ATOM 216 N ARG B 17 4.412 4.294 -2.159 1.00 0.00 N ATOM 217 CA ARG B 17 4.237 2.845 -2.072 1.00 0.00 C ATOM 218 C ARG B 17 3.478 2.406 -0.838 1.00 0.00 C ATOM 219 O ARG B 17 2.502 1.669 -0.979 1.00 0.00 O ATOM 220 CB ARG B 17 5.579 2.086 -2.149 1.00 0.00 C ATOM 221 CG ARG B 17 6.373 2.171 -3.465 1.00 0.00 C ATOM 222 CD ARG B 17 5.804 1.302 -4.596 1.00 0.00 C ATOM 223 NE ARG B 17 6.789 1.160 -5.691 1.00 0.00 N ATOM 224 CZ ARG B 17 6.585 1.312 -7.004 1.00 0.00 C ATOM 225 NH1 ARG B 17 5.364 1.514 -7.479 1.00 0.00 N ATOM 226 NH2 ARG B 17 7.625 1.325 -7.830 1.00 0.00 N ATOM 0 H ARG B 17 5.389 4.581 -2.224 1.00 0.00 H new ATOM 0 HA ARG B 17 3.635 2.587 -2.943 1.00 0.00 H new ATOM 0 HB2 ARG B 17 6.219 2.453 -1.347 1.00 0.00 H new ATOM 0 HB3 ARG B 17 5.382 1.034 -1.943 1.00 0.00 H new ATOM 0 HG2 ARG B 17 6.398 3.209 -3.796 1.00 0.00 H new ATOM 0 HG3 ARG B 17 7.404 1.872 -3.275 1.00 0.00 H new ATOM 0 HD2 ARG B 17 5.540 0.318 -4.208 1.00 0.00 H new ATOM 0 HD3 ARG B 17 4.888 1.750 -4.980 1.00 0.00 H new ATOM 0 HE ARG B 17 7.739 0.917 -5.410 1.00 0.00 H new ATOM 0 HH11 ARG B 17 4.569 1.555 -6.841 1.00 0.00 H new ATOM 0 HH12 ARG B 17 5.220 1.629 -8.482 1.00 0.00 H new ATOM 0 HH21 ARG B 17 8.570 1.220 -7.462 1.00 0.00 H new ATOM 0 HH22 ARG B 17 7.478 1.440 -8.833 1.00 0.00 H new ATOM 240 N PHE B 18 3.911 2.811 0.350 1.00 0.00 N ATOM 241 CA PHE B 18 3.203 2.412 1.557 1.00 0.00 C ATOM 242 C PHE B 18 1.779 2.985 1.542 1.00 0.00 C ATOM 243 O PHE B 18 0.858 2.334 2.024 1.00 0.00 O ATOM 244 CB PHE B 18 4.015 2.860 2.780 1.00 0.00 C ATOM 245 CG PHE B 18 3.423 2.582 4.155 1.00 0.00 C ATOM 246 CD1 PHE B 18 2.698 1.402 4.425 1.00 0.00 C ATOM 247 CD2 PHE B 18 3.643 3.508 5.194 1.00 0.00 C ATOM 248 CE1 PHE B 18 2.154 1.182 5.703 1.00 0.00 C ATOM 249 CE2 PHE B 18 3.113 3.279 6.474 1.00 0.00 C ATOM 250 CZ PHE B 18 2.354 2.126 6.725 1.00 0.00 C ATOM 0 H PHE B 18 4.729 3.401 0.501 1.00 0.00 H new ATOM 0 HA PHE B 18 3.102 1.328 1.606 1.00 0.00 H new ATOM 0 HB2 PHE B 18 4.992 2.379 2.730 1.00 0.00 H new ATOM 0 HB3 PHE B 18 4.184 3.934 2.697 1.00 0.00 H new ATOM 0 HD1 PHE B 18 2.560 0.665 3.647 1.00 0.00 H new ATOM 0 HD2 PHE B 18 4.223 4.399 5.005 1.00 0.00 H new ATOM 0 HE1 PHE B 18 1.582 0.287 5.899 1.00 0.00 H new ATOM 0 HE2 PHE B 18 3.290 3.991 7.266 1.00 0.00 H new ATOM 0 HZ PHE B 18 1.924 1.964 7.702 1.00 0.00 H new ATOM 260 N TYR B 19 1.559 4.136 0.896 1.00 0.00 N ATOM 261 CA TYR B 19 0.224 4.741 0.866 1.00 0.00 C ATOM 262 C TYR B 19 -0.671 3.934 -0.061 1.00 0.00 C ATOM 263 O TYR B 19 -1.823 3.652 0.254 1.00 0.00 O ATOM 264 CB TYR B 19 0.279 6.216 0.440 1.00 0.00 C ATOM 265 CG TYR B 19 -0.454 7.151 1.386 1.00 0.00 C ATOM 266 CD1 TYR B 19 -1.813 6.939 1.702 1.00 0.00 C ATOM 267 CD2 TYR B 19 0.238 8.229 1.969 1.00 0.00 C ATOM 268 CE1 TYR B 19 -2.471 7.787 2.614 1.00 0.00 C ATOM 269 CE2 TYR B 19 -0.416 9.093 2.858 1.00 0.00 C ATOM 270 CZ TYR B 19 -1.766 8.866 3.195 1.00 0.00 C ATOM 271 OH TYR B 19 -2.359 9.704 4.091 1.00 0.00 O ATOM 0 H TYR B 19 2.276 4.660 0.394 1.00 0.00 H new ATOM 0 HA TYR B 19 -0.192 4.722 1.873 1.00 0.00 H new ATOM 0 HB2 TYR B 19 1.321 6.527 0.371 1.00 0.00 H new ATOM 0 HB3 TYR B 19 -0.149 6.313 -0.558 1.00 0.00 H new ATOM 0 HD1 TYR B 19 -2.351 6.123 1.242 1.00 0.00 H new ATOM 0 HD2 TYR B 19 1.279 8.391 1.730 1.00 0.00 H new ATOM 0 HE1 TYR B 19 -3.506 7.614 2.868 1.00 0.00 H new ATOM 0 HE2 TYR B 19 0.114 9.932 3.284 1.00 0.00 H new ATOM 0 HH TYR B 19 -1.714 10.383 4.380 1.00 0.00 H new ATOM 281 N ASN B 20 -0.111 3.558 -1.212 1.00 0.00 N ATOM 282 CA ASN B 20 -0.727 2.764 -2.261 1.00 0.00 C ATOM 283 C ASN B 20 -1.123 1.397 -1.712 1.00 0.00 C ATOM 284 O ASN B 20 -2.073 0.793 -2.207 1.00 0.00 O ATOM 285 CB ASN B 20 0.275 2.609 -3.403 1.00 0.00 C ATOM 286 CG ASN B 20 -0.211 1.642 -4.466 1.00 0.00 C ATOM 287 OD1 ASN B 20 -1.003 2.008 -5.321 1.00 0.00 O ATOM 288 ND2 ASN B 20 0.374 0.462 -4.551 1.00 0.00 N ATOM 0 H ASN B 20 0.847 3.820 -1.445 1.00 0.00 H new ATOM 0 HA ASN B 20 -1.627 3.259 -2.627 1.00 0.00 H new ATOM 0 HB2 ASN B 20 0.459 3.583 -3.857 1.00 0.00 H new ATOM 0 HB3 ASN B 20 1.227 2.259 -3.004 1.00 0.00 H new ATOM 0 HD21 ASN B 20 0.166 -0.155 -5.336 1.00 0.00 H new ATOM 0 HD22 ASN B 20 1.034 0.167 -3.831 1.00 0.00 H new ATOM 295 N ASP B 21 -0.385 0.900 -0.719 1.00 0.00 N ATOM 296 CA ASP B 21 -0.658 -0.378 -0.082 1.00 0.00 C ATOM 297 C ASP B 21 -1.824 -0.245 0.894 1.00 0.00 C ATOM 298 O ASP B 21 -2.807 -0.985 0.787 1.00 0.00 O ATOM 299 CB ASP B 21 0.564 -0.912 0.665 1.00 0.00 C ATOM 300 CG ASP B 21 0.279 -2.354 1.058 1.00 0.00 C ATOM 301 OD1 ASP B 21 0.065 -3.168 0.127 1.00 0.00 O ATOM 302 OD2 ASP B 21 -0.028 -2.633 2.236 1.00 0.00 O ATOM 0 H ASP B 21 0.427 1.383 -0.334 1.00 0.00 H new ATOM 0 HA ASP B 21 -0.914 -1.084 -0.872 1.00 0.00 H new ATOM 0 HB2 ASP B 21 1.451 -0.857 0.034 1.00 0.00 H new ATOM 0 HB3 ASP B 21 0.764 -0.308 1.550 1.00 0.00 H new ATOM 307 N LEU B 22 -1.753 0.757 1.778 1.00 0.00 N ATOM 308 CA LEU B 22 -2.774 1.035 2.780 1.00 0.00 C ATOM 309 C LEU B 22 -4.115 1.294 2.117 1.00 0.00 C ATOM 310 O LEU B 22 -5.115 0.675 2.471 1.00 0.00 O ATOM 311 CB LEU B 22 -2.401 2.271 3.618 1.00 0.00 C ATOM 312 CG LEU B 22 -1.239 2.070 4.599 1.00 0.00 C ATOM 313 CD1 LEU B 22 -0.922 3.410 5.272 1.00 0.00 C ATOM 314 CD2 LEU B 22 -1.563 1.028 5.665 1.00 0.00 C ATOM 0 H LEU B 22 -0.967 1.406 1.813 1.00 0.00 H new ATOM 0 HA LEU B 22 -2.841 0.161 3.428 1.00 0.00 H new ATOM 0 HB2 LEU B 22 -2.146 3.086 2.940 1.00 0.00 H new ATOM 0 HB3 LEU B 22 -3.280 2.587 4.181 1.00 0.00 H new ATOM 0 HG LEU B 22 -0.379 1.707 4.037 1.00 0.00 H new ATOM 0 HD11 LEU B 22 -0.097 3.279 5.972 1.00 0.00 H new ATOM 0 HD12 LEU B 22 -0.642 4.141 4.513 1.00 0.00 H new ATOM 0 HD13 LEU B 22 -1.801 3.764 5.810 1.00 0.00 H new ATOM 0 HD21 LEU B 22 -0.712 0.919 6.337 1.00 0.00 H new ATOM 0 HD22 LEU B 22 -2.436 1.349 6.234 1.00 0.00 H new ATOM 0 HD23 LEU B 22 -1.773 0.071 5.187 1.00 0.00 H new ATOM 326 N GLN B 23 -4.142 2.184 1.124 1.00 0.00 N ATOM 327 CA GLN B 23 -5.374 2.510 0.437 1.00 0.00 C ATOM 328 C GLN B 23 -5.972 1.303 -0.268 1.00 0.00 C ATOM 329 O GLN B 23 -7.195 1.233 -0.362 1.00 0.00 O ATOM 330 CB GLN B 23 -5.195 3.695 -0.522 1.00 0.00 C ATOM 331 CG GLN B 23 -4.392 3.345 -1.779 1.00 0.00 C ATOM 332 CD GLN B 23 -4.120 4.582 -2.618 1.00 0.00 C ATOM 333 OE1 GLN B 23 -3.236 5.377 -2.308 1.00 0.00 O ATOM 334 NE2 GLN B 23 -4.918 4.824 -3.640 1.00 0.00 N ATOM 0 H GLN B 23 -3.322 2.686 0.784 1.00 0.00 H new ATOM 0 HA GLN B 23 -6.088 2.817 1.201 1.00 0.00 H new ATOM 0 HB2 GLN B 23 -6.177 4.064 -0.818 1.00 0.00 H new ATOM 0 HB3 GLN B 23 -4.695 4.507 0.005 1.00 0.00 H new ATOM 0 HG2 GLN B 23 -3.448 2.881 -1.493 1.00 0.00 H new ATOM 0 HG3 GLN B 23 -4.940 2.613 -2.372 1.00 0.00 H new ATOM 0 HE21 GLN B 23 -5.648 4.156 -3.887 1.00 0.00 H new ATOM 0 HE22 GLN B 23 -4.805 5.680 -4.184 1.00 0.00 H new ATOM 343 N GLN B 24 -5.151 0.381 -0.786 1.00 0.00 N ATOM 344 CA GLN B 24 -5.598 -0.802 -1.484 1.00 0.00 C ATOM 345 C GLN B 24 -6.334 -1.694 -0.500 1.00 0.00 C ATOM 346 O GLN B 24 -7.450 -2.130 -0.771 1.00 0.00 O ATOM 347 CB GLN B 24 -4.368 -1.521 -2.043 1.00 0.00 C ATOM 348 CG GLN B 24 -4.328 -1.530 -3.569 1.00 0.00 C ATOM 349 CD GLN B 24 -3.080 -2.265 -4.043 1.00 0.00 C ATOM 350 OE1 GLN B 24 -3.175 -3.351 -4.613 1.00 0.00 O ATOM 351 NE2 GLN B 24 -1.911 -1.704 -3.790 1.00 0.00 N ATOM 0 H GLN B 24 -4.135 0.451 -0.723 1.00 0.00 H new ATOM 0 HA GLN B 24 -6.270 -0.547 -2.303 1.00 0.00 H new ATOM 0 HB2 GLN B 24 -3.467 -1.038 -1.664 1.00 0.00 H new ATOM 0 HB3 GLN B 24 -4.357 -2.548 -1.678 1.00 0.00 H new ATOM 0 HG2 GLN B 24 -5.220 -2.016 -3.963 1.00 0.00 H new ATOM 0 HG3 GLN B 24 -4.327 -0.508 -3.949 1.00 0.00 H new ATOM 0 HE21 GLN B 24 -1.870 -0.802 -3.315 1.00 0.00 H new ATOM 0 HE22 GLN B 24 -1.049 -2.173 -4.069 1.00 0.00 H new ATOM 360 N TYR B 25 -5.748 -1.877 0.681 1.00 0.00 N ATOM 361 CA TYR B 25 -6.307 -2.675 1.764 1.00 0.00 C ATOM 362 C TYR B 25 -7.594 -2.034 2.306 1.00 0.00 C ATOM 363 O TYR B 25 -8.286 -2.631 3.119 1.00 0.00 O ATOM 364 CB TYR B 25 -5.237 -2.889 2.846 1.00 0.00 C ATOM 365 CG TYR B 25 -5.626 -3.873 3.936 1.00 0.00 C ATOM 366 CD1 TYR B 25 -5.877 -5.225 3.621 1.00 0.00 C ATOM 367 CD2 TYR B 25 -5.744 -3.432 5.267 1.00 0.00 C ATOM 368 CE1 TYR B 25 -6.282 -6.122 4.627 1.00 0.00 C ATOM 369 CE2 TYR B 25 -6.135 -4.323 6.280 1.00 0.00 C ATOM 370 CZ TYR B 25 -6.411 -5.671 5.960 1.00 0.00 C ATOM 371 OH TYR B 25 -6.841 -6.527 6.927 1.00 0.00 O ATOM 0 H TYR B 25 -4.846 -1.462 0.915 1.00 0.00 H new ATOM 0 HA TYR B 25 -6.596 -3.658 1.391 1.00 0.00 H new ATOM 0 HB2 TYR B 25 -4.322 -3.239 2.369 1.00 0.00 H new ATOM 0 HB3 TYR B 25 -5.008 -1.928 3.307 1.00 0.00 H new ATOM 0 HD1 TYR B 25 -5.758 -5.573 2.605 1.00 0.00 H new ATOM 0 HD2 TYR B 25 -5.533 -2.401 5.511 1.00 0.00 H new ATOM 0 HE1 TYR B 25 -6.494 -7.152 4.381 1.00 0.00 H new ATOM 0 HE2 TYR B 25 -6.224 -3.979 7.300 1.00 0.00 H new ATOM 0 HH TYR B 25 -6.873 -6.059 7.787 1.00 0.00 H new ATOM 381 N LEU B 26 -8.002 -0.876 1.777 1.00 0.00 N ATOM 382 CA LEU B 26 -9.207 -0.159 2.155 1.00 0.00 C ATOM 383 C LEU B 26 -10.117 0.096 0.954 1.00 0.00 C ATOM 384 O LEU B 26 -11.255 0.534 1.133 1.00 0.00 O ATOM 385 CB LEU B 26 -8.829 1.127 2.906 1.00 0.00 C ATOM 386 CG LEU B 26 -8.041 0.892 4.210 1.00 0.00 C ATOM 387 CD1 LEU B 26 -7.473 2.216 4.732 1.00 0.00 C ATOM 388 CD2 LEU B 26 -8.930 0.265 5.280 1.00 0.00 C ATOM 0 H LEU B 26 -7.475 -0.400 1.045 1.00 0.00 H new ATOM 0 HA LEU B 26 -9.792 -0.780 2.834 1.00 0.00 H new ATOM 0 HB2 LEU B 26 -8.235 1.758 2.245 1.00 0.00 H new ATOM 0 HB3 LEU B 26 -9.740 1.678 3.140 1.00 0.00 H new ATOM 0 HG LEU B 26 -7.223 0.207 3.988 1.00 0.00 H new ATOM 0 HD11 LEU B 26 -6.919 2.036 5.653 1.00 0.00 H new ATOM 0 HD12 LEU B 26 -6.805 2.645 3.985 1.00 0.00 H new ATOM 0 HD13 LEU B 26 -8.290 2.910 4.930 1.00 0.00 H new ATOM 0 HD21 LEU B 26 -8.350 0.110 6.190 1.00 0.00 H new ATOM 0 HD22 LEU B 26 -9.767 0.930 5.493 1.00 0.00 H new ATOM 0 HD23 LEU B 26 -9.309 -0.693 4.923 1.00 0.00 H new ATOM 400 N ASN B 27 -9.666 -0.261 -0.254 1.00 0.00 N ATOM 401 CA ASN B 27 -10.401 -0.111 -1.502 1.00 0.00 C ATOM 402 C ASN B 27 -10.826 -1.452 -2.047 1.00 0.00 C ATOM 403 O ASN B 27 -11.817 -1.526 -2.758 1.00 0.00 O ATOM 404 CB ASN B 27 -9.560 0.595 -2.587 1.00 0.00 C ATOM 405 CG ASN B 27 -10.098 1.965 -2.959 1.00 0.00 C ATOM 406 OD1 ASN B 27 -11.300 2.154 -3.116 1.00 0.00 O ATOM 407 ND2 ASN B 27 -9.225 2.893 -3.306 1.00 0.00 N ATOM 0 H ASN B 27 -8.744 -0.677 -0.387 1.00 0.00 H new ATOM 0 HA ASN B 27 -11.274 0.497 -1.266 1.00 0.00 H new ATOM 0 HB2 ASN B 27 -8.534 0.698 -2.234 1.00 0.00 H new ATOM 0 HB3 ASN B 27 -9.529 -0.031 -3.479 1.00 0.00 H new ATOM 0 HD21 ASN B 27 -9.549 3.773 -3.707 1.00 0.00 H new ATOM 0 HD22 ASN B 27 -8.227 2.730 -3.173 1.00 0.00 H new ATOM 414 N VAL B 28 -10.031 -2.487 -1.817 1.00 0.00 N ATOM 415 CA VAL B 28 -10.337 -3.832 -2.283 1.00 0.00 C ATOM 416 C VAL B 28 -11.220 -4.493 -1.228 1.00 0.00 C ATOM 417 O VAL B 28 -12.094 -5.294 -1.551 1.00 0.00 O ATOM 418 CB VAL B 28 -9.025 -4.614 -2.523 1.00 0.00 C ATOM 419 CG1 VAL B 28 -9.297 -6.044 -3.012 1.00 0.00 C ATOM 420 CG2 VAL B 28 -8.138 -3.920 -3.573 1.00 0.00 C ATOM 0 H VAL B 28 -9.154 -2.418 -1.301 1.00 0.00 H new ATOM 0 HA VAL B 28 -10.870 -3.815 -3.234 1.00 0.00 H new ATOM 0 HB VAL B 28 -8.513 -4.643 -1.561 1.00 0.00 H new ATOM 0 HG11 VAL B 28 -8.350 -6.561 -3.169 1.00 0.00 H new ATOM 0 HG12 VAL B 28 -9.883 -6.579 -2.264 1.00 0.00 H new ATOM 0 HG13 VAL B 28 -9.851 -6.009 -3.950 1.00 0.00 H new ATOM 0 HG21 VAL B 28 -7.225 -4.497 -3.716 1.00 0.00 H new ATOM 0 HG22 VAL B 28 -8.677 -3.853 -4.518 1.00 0.00 H new ATOM 0 HG23 VAL B 28 -7.884 -2.918 -3.229 1.00 0.00 H new ATOM 430 N VAL B 29 -11.064 -4.085 0.033 1.00 0.00 N ATOM 431 CA VAL B 29 -11.810 -4.646 1.144 1.00 0.00 C ATOM 432 C VAL B 29 -13.278 -4.276 1.021 1.00 0.00 C ATOM 433 O VAL B 29 -14.152 -5.135 0.891 1.00 0.00 O ATOM 434 CB VAL B 29 -11.137 -4.231 2.473 1.00 0.00 C ATOM 435 CG1 VAL B 29 -12.018 -4.434 3.710 1.00 0.00 C ATOM 436 CG2 VAL B 29 -9.875 -5.078 2.671 1.00 0.00 C ATOM 0 H VAL B 29 -10.411 -3.351 0.306 1.00 0.00 H new ATOM 0 HA VAL B 29 -11.789 -5.736 1.129 1.00 0.00 H new ATOM 0 HB VAL B 29 -10.928 -3.165 2.387 1.00 0.00 H new ATOM 0 HG11 VAL B 29 -11.473 -4.119 4.600 1.00 0.00 H new ATOM 0 HG12 VAL B 29 -12.926 -3.840 3.611 1.00 0.00 H new ATOM 0 HG13 VAL B 29 -12.282 -5.488 3.800 1.00 0.00 H new ATOM 0 HG21 VAL B 29 -9.390 -4.795 3.605 1.00 0.00 H new ATOM 0 HG22 VAL B 29 -10.147 -6.133 2.708 1.00 0.00 H new ATOM 0 HG23 VAL B 29 -9.189 -4.909 1.841 1.00 0.00 H new ATOM 446 N THR B 30 -13.534 -2.980 0.991 1.00 0.00 N ATOM 447 CA THR B 30 -14.849 -2.396 0.895 1.00 0.00 C ATOM 448 C THR B 30 -15.543 -2.731 -0.420 1.00 0.00 C ATOM 449 O THR B 30 -16.697 -3.147 -0.407 1.00 0.00 O ATOM 450 CB THR B 30 -14.697 -0.889 1.090 1.00 0.00 C ATOM 451 OG1 THR B 30 -13.703 -0.407 0.200 1.00 0.00 O ATOM 452 CG2 THR B 30 -14.281 -0.534 2.523 1.00 0.00 C ATOM 0 H THR B 30 -12.794 -2.280 1.035 1.00 0.00 H new ATOM 0 HA THR B 30 -15.493 -2.815 1.669 1.00 0.00 H new ATOM 0 HB THR B 30 -15.665 -0.428 0.891 1.00 0.00 H new ATOM 0 HG1 THR B 30 -12.911 -0.135 0.710 1.00 0.00 H new ATOM 0 HG21 THR B 30 -14.185 0.548 2.616 1.00 0.00 H new ATOM 0 HG22 THR B 30 -15.038 -0.893 3.221 1.00 0.00 H new ATOM 0 HG23 THR B 30 -13.325 -1.005 2.751 1.00 0.00 H new ATOM 460 N ARG B 31 -14.822 -2.731 -1.539 1.00 0.00 N ATOM 461 CA ARG B 31 -15.394 -3.034 -2.855 1.00 0.00 C ATOM 462 C ARG B 31 -15.913 -4.470 -2.977 1.00 0.00 C ATOM 463 O ARG B 31 -16.708 -4.749 -3.876 1.00 0.00 O ATOM 464 CB ARG B 31 -14.357 -2.656 -3.919 1.00 0.00 C ATOM 465 CG ARG B 31 -14.835 -2.623 -5.375 1.00 0.00 C ATOM 466 CD ARG B 31 -13.787 -1.891 -6.230 1.00 0.00 C ATOM 467 NE ARG B 31 -12.543 -2.671 -6.378 1.00 0.00 N ATOM 468 CZ ARG B 31 -11.290 -2.202 -6.446 1.00 0.00 C ATOM 469 NH1 ARG B 31 -11.030 -0.903 -6.321 1.00 0.00 N ATOM 470 NH2 ARG B 31 -10.276 -3.039 -6.628 1.00 0.00 N ATOM 0 H ARG B 31 -13.824 -2.521 -1.562 1.00 0.00 H new ATOM 0 HA ARG B 31 -16.292 -2.436 -3.008 1.00 0.00 H new ATOM 0 HB2 ARG B 31 -13.960 -1.672 -3.670 1.00 0.00 H new ATOM 0 HB3 ARG B 31 -13.528 -3.361 -3.850 1.00 0.00 H new ATOM 0 HG2 ARG B 31 -14.982 -3.637 -5.746 1.00 0.00 H new ATOM 0 HG3 ARG B 31 -15.798 -2.116 -5.444 1.00 0.00 H new ATOM 0 HD2 ARG B 31 -14.204 -1.686 -7.216 1.00 0.00 H new ATOM 0 HD3 ARG B 31 -13.558 -0.928 -5.774 1.00 0.00 H new ATOM 0 HE ARG B 31 -12.649 -3.684 -6.435 1.00 0.00 H new ATOM 0 HH11 ARG B 31 -11.792 -0.242 -6.170 1.00 0.00 H new ATOM 0 HH12 ARG B 31 -10.068 -0.568 -6.376 1.00 0.00 H new ATOM 0 HH21 ARG B 31 -10.451 -4.040 -6.716 1.00 0.00 H new ATOM 0 HH22 ARG B 31 -9.322 -2.681 -6.680 1.00 0.00 H new ATOM 484 N HIS B 32 -15.575 -5.343 -2.030 1.00 0.00 N ATOM 485 CA HIS B 32 -15.991 -6.735 -1.970 1.00 0.00 C ATOM 486 C HIS B 32 -16.836 -7.024 -0.720 1.00 0.00 C ATOM 487 O HIS B 32 -17.300 -8.154 -0.560 1.00 0.00 O ATOM 488 CB HIS B 32 -14.757 -7.638 -2.085 1.00 0.00 C ATOM 489 CG HIS B 32 -14.310 -7.772 -3.518 1.00 0.00 C ATOM 490 ND1 HIS B 32 -14.892 -8.593 -4.458 1.00 0.00 N ATOM 491 CD2 HIS B 32 -13.356 -7.025 -4.155 1.00 0.00 C ATOM 492 CE1 HIS B 32 -14.308 -8.344 -5.638 1.00 0.00 C ATOM 493 NE2 HIS B 32 -13.364 -7.396 -5.506 1.00 0.00 N ATOM 0 H HIS B 32 -14.975 -5.082 -1.248 1.00 0.00 H new ATOM 0 HA HIS B 32 -16.645 -6.953 -2.814 1.00 0.00 H new ATOM 0 HB2 HIS B 32 -13.945 -7.227 -1.485 1.00 0.00 H new ATOM 0 HB3 HIS B 32 -14.985 -8.623 -1.679 1.00 0.00 H new ATOM 0 HD2 HIS B 32 -12.715 -6.285 -3.699 1.00 0.00 H new ATOM 0 HE1 HIS B 32 -14.560 -8.836 -6.566 1.00 0.00 H new ATOM 0 HE2 HIS B 32 -12.770 -7.020 -6.245 1.00 0.00 H new ATOM 501 N ARG B 33 -17.112 -6.025 0.132 1.00 0.00 N ATOM 502 CA ARG B 33 -17.918 -6.194 1.347 1.00 0.00 C ATOM 503 C ARG B 33 -19.095 -5.217 1.405 1.00 0.00 C ATOM 504 O ARG B 33 -20.119 -5.541 2.011 1.00 0.00 O ATOM 505 CB ARG B 33 -17.002 -6.128 2.584 1.00 0.00 C ATOM 506 CG ARG B 33 -17.700 -6.445 3.921 1.00 0.00 C ATOM 507 CD ARG B 33 -18.474 -7.772 3.941 1.00 0.00 C ATOM 508 NE ARG B 33 -17.625 -8.933 3.640 1.00 0.00 N ATOM 509 CZ ARG B 33 -18.001 -10.045 3.002 1.00 0.00 C ATOM 510 NH1 ARG B 33 -19.206 -10.153 2.457 1.00 0.00 N ATOM 511 NH2 ARG B 33 -17.180 -11.078 2.913 1.00 0.00 N ATOM 0 H ARG B 33 -16.779 -5.071 -0.005 1.00 0.00 H new ATOM 0 HA ARG B 33 -18.382 -7.180 1.331 1.00 0.00 H new ATOM 0 HB2 ARG B 33 -16.177 -6.827 2.446 1.00 0.00 H new ATOM 0 HB3 ARG B 33 -16.567 -5.130 2.644 1.00 0.00 H new ATOM 0 HG2 ARG B 33 -16.950 -6.466 4.711 1.00 0.00 H new ATOM 0 HG3 ARG B 33 -18.389 -5.634 4.157 1.00 0.00 H new ATOM 0 HD2 ARG B 33 -18.930 -7.906 4.922 1.00 0.00 H new ATOM 0 HD3 ARG B 33 -19.286 -7.724 3.216 1.00 0.00 H new ATOM 0 HE ARG B 33 -16.654 -8.885 3.948 1.00 0.00 H new ATOM 0 HH11 ARG B 33 -19.866 -9.378 2.521 1.00 0.00 H new ATOM 0 HH12 ARG B 33 -19.472 -11.011 1.974 1.00 0.00 H new ATOM 0 HH21 ARG B 33 -16.252 -11.029 3.333 1.00 0.00 H new ATOM 0 HH22 ARG B 33 -17.475 -11.923 2.424 1.00 0.00 H new ATOM 525 N TYR B 34 -19.010 -4.055 0.759 1.00 0.00 N ATOM 526 CA TYR B 34 -20.054 -3.041 0.712 1.00 0.00 C ATOM 527 C TYR B 34 -20.704 -3.025 -0.681 1.00 0.00 C ATOM 528 O TYR B 34 -21.580 -2.215 -0.963 1.00 0.00 O ATOM 529 CB TYR B 34 -19.426 -1.687 1.074 1.00 0.00 C ATOM 530 CG TYR B 34 -20.415 -0.634 1.535 1.00 0.00 C ATOM 531 CD1 TYR B 34 -20.885 -0.653 2.862 1.00 0.00 C ATOM 532 CD2 TYR B 34 -20.823 0.395 0.665 1.00 0.00 C ATOM 533 CE1 TYR B 34 -21.729 0.369 3.329 1.00 0.00 C ATOM 534 CE2 TYR B 34 -21.672 1.417 1.124 1.00 0.00 C ATOM 535 CZ TYR B 34 -22.119 1.415 2.462 1.00 0.00 C ATOM 536 OH TYR B 34 -22.917 2.407 2.934 1.00 0.00 O ATOM 0 H TYR B 34 -18.177 -3.787 0.234 1.00 0.00 H new ATOM 0 HA TYR B 34 -20.844 -3.261 1.430 1.00 0.00 H new ATOM 0 HB2 TYR B 34 -18.688 -1.843 1.861 1.00 0.00 H new ATOM 0 HB3 TYR B 34 -18.889 -1.307 0.205 1.00 0.00 H new ATOM 0 HD1 TYR B 34 -20.596 -1.456 3.524 1.00 0.00 H new ATOM 0 HD2 TYR B 34 -20.482 0.399 -0.360 1.00 0.00 H new ATOM 0 HE1 TYR B 34 -22.080 0.355 4.350 1.00 0.00 H new ATOM 0 HE2 TYR B 34 -21.982 2.204 0.452 1.00 0.00 H new ATOM 0 HH TYR B 34 -23.096 3.052 2.218 1.00 0.00 H new