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=-0.00069) 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= 0.372 X(o=0.37,f=0) USER MOD Single : B 30 THR OG1 : rot 180:sc= -0.13 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 10.080 9.365 -3.401 1.00 0.00 N ATOM 136 CA VAL B 12 8.655 9.484 -3.685 1.00 0.00 C ATOM 137 C VAL B 12 8.011 8.102 -3.925 1.00 0.00 C ATOM 138 O VAL B 12 6.916 7.841 -3.425 1.00 0.00 O ATOM 139 CB VAL B 12 8.450 10.363 -4.948 1.00 0.00 C ATOM 140 CG1 VAL B 12 6.991 10.820 -5.042 1.00 0.00 C ATOM 141 CG2 VAL B 12 9.345 11.613 -5.037 1.00 0.00 C ATOM 0 HA VAL B 12 8.177 9.943 -2.820 1.00 0.00 H new ATOM 0 HB VAL B 12 8.735 9.714 -5.776 1.00 0.00 H new ATOM 0 HG11 VAL B 12 6.859 11.436 -5.932 1.00 0.00 H new ATOM 0 HG12 VAL B 12 6.340 9.948 -5.104 1.00 0.00 H new ATOM 0 HG13 VAL B 12 6.734 11.402 -4.157 1.00 0.00 H new ATOM 0 HG21 VAL B 12 9.122 12.156 -5.956 1.00 0.00 H new ATOM 0 HG22 VAL B 12 9.155 12.258 -4.179 1.00 0.00 H new ATOM 0 HG23 VAL B 12 10.392 11.311 -5.039 1.00 0.00 H new ATOM 151 N GLU B 13 8.717 7.167 -4.574 1.00 0.00 N ATOM 152 CA GLU B 13 8.210 5.829 -4.907 1.00 0.00 C ATOM 153 C GLU B 13 7.828 4.952 -3.712 1.00 0.00 C ATOM 154 O GLU B 13 7.138 3.948 -3.877 1.00 0.00 O ATOM 155 CB GLU B 13 9.238 5.082 -5.767 1.00 0.00 C ATOM 156 CG GLU B 13 9.524 5.760 -7.106 1.00 0.00 C ATOM 157 CD GLU B 13 8.270 5.936 -7.966 1.00 0.00 C ATOM 158 OE1 GLU B 13 7.923 4.962 -8.678 1.00 0.00 O ATOM 159 OE2 GLU B 13 7.851 7.098 -8.175 1.00 0.00 O ATOM 0 H GLU B 13 9.675 7.322 -4.888 1.00 0.00 H new ATOM 0 HA GLU B 13 7.282 6.010 -5.449 1.00 0.00 H new ATOM 0 HB2 GLU B 13 10.170 4.992 -5.208 1.00 0.00 H new ATOM 0 HB3 GLU B 13 8.878 4.070 -5.951 1.00 0.00 H new ATOM 0 HG2 GLU B 13 9.973 6.736 -6.924 1.00 0.00 H new ATOM 0 HG3 GLU B 13 10.256 5.170 -7.657 1.00 0.00 H new ATOM 166 N ASP B 14 8.348 5.230 -2.528 1.00 0.00 N ATOM 167 CA ASP B 14 8.070 4.507 -1.287 1.00 0.00 C ATOM 168 C ASP B 14 6.954 5.211 -0.533 1.00 0.00 C ATOM 169 O ASP B 14 6.159 4.550 0.120 1.00 0.00 O ATOM 170 CB ASP B 14 9.311 4.386 -0.397 1.00 0.00 C ATOM 171 CG ASP B 14 9.908 5.747 -0.064 1.00 0.00 C ATOM 172 OD1 ASP B 14 10.221 6.439 -1.057 1.00 0.00 O ATOM 173 OD2 ASP B 14 10.402 5.925 1.069 1.00 0.00 O ATOM 0 H ASP B 14 9.005 5.999 -2.394 1.00 0.00 H new ATOM 0 HA ASP B 14 7.764 3.495 -1.551 1.00 0.00 H new ATOM 0 HB2 ASP B 14 9.046 3.870 0.526 1.00 0.00 H new ATOM 0 HB3 ASP B 14 10.060 3.775 -0.900 1.00 0.00 H new ATOM 178 N LEU B 15 6.840 6.532 -0.656 1.00 0.00 N ATOM 179 CA LEU B 15 5.795 7.313 -0.008 1.00 0.00 C ATOM 180 C LEU B 15 4.469 6.919 -0.657 1.00 0.00 C ATOM 181 O LEU B 15 3.554 6.448 0.018 1.00 0.00 O ATOM 182 CB LEU B 15 6.121 8.808 -0.145 1.00 0.00 C ATOM 183 CG LEU B 15 4.978 9.733 0.306 1.00 0.00 C ATOM 184 CD1 LEU B 15 4.587 9.534 1.775 1.00 0.00 C ATOM 185 CD2 LEU B 15 5.397 11.189 0.074 1.00 0.00 C ATOM 0 H LEU B 15 7.480 7.095 -1.216 1.00 0.00 H new ATOM 0 HA LEU B 15 5.726 7.113 1.061 1.00 0.00 H new ATOM 0 HB2 LEU B 15 7.011 9.032 0.442 1.00 0.00 H new ATOM 0 HB3 LEU B 15 6.363 9.024 -1.186 1.00 0.00 H new ATOM 0 HG LEU B 15 4.099 9.481 -0.287 1.00 0.00 H new ATOM 0 HD11 LEU B 15 3.776 10.216 2.031 1.00 0.00 H new ATOM 0 HD12 LEU B 15 4.259 8.506 1.928 1.00 0.00 H new ATOM 0 HD13 LEU B 15 5.448 9.739 2.412 1.00 0.00 H new ATOM 0 HD21 LEU B 15 4.593 11.854 0.391 1.00 0.00 H new ATOM 0 HD22 LEU B 15 6.296 11.405 0.652 1.00 0.00 H new ATOM 0 HD23 LEU B 15 5.600 11.345 -0.985 1.00 0.00 H new ATOM 197 N ILE B 16 4.410 6.980 -1.991 1.00 0.00 N ATOM 198 CA ILE B 16 3.204 6.620 -2.726 1.00 0.00 C ATOM 199 C ILE B 16 2.892 5.137 -2.508 1.00 0.00 C ATOM 200 O ILE B 16 1.722 4.785 -2.355 1.00 0.00 O ATOM 201 CB ILE B 16 3.341 6.981 -4.226 1.00 0.00 C ATOM 202 CG1 ILE B 16 3.499 8.513 -4.381 1.00 0.00 C ATOM 203 CG2 ILE B 16 2.106 6.472 -5.004 1.00 0.00 C ATOM 204 CD1 ILE B 16 3.809 8.968 -5.811 1.00 0.00 C ATOM 0 H ILE B 16 5.188 7.277 -2.581 1.00 0.00 H new ATOM 0 HA ILE B 16 2.362 7.198 -2.345 1.00 0.00 H new ATOM 0 HB ILE B 16 4.227 6.499 -4.638 1.00 0.00 H new ATOM 0 HG12 ILE B 16 2.581 8.998 -4.048 1.00 0.00 H new ATOM 0 HG13 ILE B 16 4.297 8.854 -3.722 1.00 0.00 H new ATOM 0 HG21 ILE B 16 2.209 6.729 -6.058 1.00 0.00 H new ATOM 0 HG22 ILE B 16 2.031 5.390 -4.900 1.00 0.00 H new ATOM 0 HG23 ILE B 16 1.206 6.938 -4.603 1.00 0.00 H new ATOM 0 HD11 ILE B 16 3.905 10.054 -5.835 1.00 0.00 H new ATOM 0 HD12 ILE B 16 4.743 8.514 -6.143 1.00 0.00 H new ATOM 0 HD13 ILE B 16 3.000 8.660 -6.474 1.00 0.00 H new ATOM 216 N ARG B 17 3.904 4.259 -2.478 1.00 0.00 N ATOM 217 CA ARG B 17 3.673 2.828 -2.287 1.00 0.00 C ATOM 218 C ARG B 17 3.168 2.508 -0.893 1.00 0.00 C ATOM 219 O ARG B 17 2.289 1.656 -0.761 1.00 0.00 O ATOM 220 CB ARG B 17 4.943 2.043 -2.638 1.00 0.00 C ATOM 221 CG ARG B 17 4.764 0.521 -2.540 1.00 0.00 C ATOM 222 CD ARG B 17 6.060 -0.206 -2.894 1.00 0.00 C ATOM 223 NE ARG B 17 6.358 -0.102 -4.327 1.00 0.00 N ATOM 224 CZ ARG B 17 7.317 -0.743 -4.992 1.00 0.00 C ATOM 225 NH1 ARG B 17 8.211 -1.493 -4.359 1.00 0.00 N ATOM 226 NH2 ARG B 17 7.352 -0.610 -6.313 1.00 0.00 N ATOM 0 H ARG B 17 4.885 4.517 -2.583 1.00 0.00 H new ATOM 0 HA ARG B 17 2.880 2.517 -2.967 1.00 0.00 H new ATOM 0 HB2 ARG B 17 5.253 2.301 -3.651 1.00 0.00 H new ATOM 0 HB3 ARG B 17 5.748 2.351 -1.971 1.00 0.00 H new ATOM 0 HG2 ARG B 17 4.456 0.252 -1.530 1.00 0.00 H new ATOM 0 HG3 ARG B 17 3.968 0.201 -3.212 1.00 0.00 H new ATOM 0 HD2 ARG B 17 6.884 0.215 -2.318 1.00 0.00 H new ATOM 0 HD3 ARG B 17 5.978 -1.256 -2.613 1.00 0.00 H new ATOM 0 HE ARG B 17 5.768 0.528 -4.871 1.00 0.00 H new ATOM 0 HH11 ARG B 17 8.171 -1.587 -3.344 1.00 0.00 H new ATOM 0 HH12 ARG B 17 8.938 -1.976 -4.888 1.00 0.00 H new ATOM 0 HH21 ARG B 17 6.658 -0.031 -6.786 1.00 0.00 H new ATOM 0 HH22 ARG B 17 8.073 -1.087 -6.855 1.00 0.00 H new ATOM 240 N PHE B 18 3.714 3.158 0.128 1.00 0.00 N ATOM 241 CA PHE B 18 3.315 2.972 1.511 1.00 0.00 C ATOM 242 C PHE B 18 1.845 3.374 1.652 1.00 0.00 C ATOM 243 O PHE B 18 1.096 2.699 2.363 1.00 0.00 O ATOM 244 CB PHE B 18 4.253 3.821 2.380 1.00 0.00 C ATOM 245 CG PHE B 18 3.980 3.888 3.866 1.00 0.00 C ATOM 246 CD1 PHE B 18 3.042 4.810 4.365 1.00 0.00 C ATOM 247 CD2 PHE B 18 4.768 3.144 4.763 1.00 0.00 C ATOM 248 CE1 PHE B 18 2.906 4.994 5.751 1.00 0.00 C ATOM 249 CE2 PHE B 18 4.635 3.333 6.147 1.00 0.00 C ATOM 250 CZ PHE B 18 3.714 4.273 6.643 1.00 0.00 C ATOM 0 H PHE B 18 4.461 3.842 0.011 1.00 0.00 H new ATOM 0 HA PHE B 18 3.397 1.934 1.835 1.00 0.00 H new ATOM 0 HB2 PHE B 18 5.267 3.444 2.244 1.00 0.00 H new ATOM 0 HB3 PHE B 18 4.237 4.839 1.992 1.00 0.00 H new ATOM 0 HD1 PHE B 18 2.426 5.377 3.682 1.00 0.00 H new ATOM 0 HD2 PHE B 18 5.479 2.424 4.385 1.00 0.00 H new ATOM 0 HE1 PHE B 18 2.176 5.693 6.132 1.00 0.00 H new ATOM 0 HE2 PHE B 18 5.240 2.757 6.831 1.00 0.00 H new ATOM 0 HZ PHE B 18 3.629 4.439 7.707 1.00 0.00 H new ATOM 260 N TYR B 19 1.423 4.413 0.921 1.00 0.00 N ATOM 261 CA TYR B 19 0.046 4.894 0.959 1.00 0.00 C ATOM 262 C TYR B 19 -0.839 3.920 0.192 1.00 0.00 C ATOM 263 O TYR B 19 -1.901 3.515 0.660 1.00 0.00 O ATOM 264 CB TYR B 19 -0.049 6.298 0.344 1.00 0.00 C ATOM 265 CG TYR B 19 -1.306 7.061 0.737 1.00 0.00 C ATOM 266 CD1 TYR B 19 -2.568 6.681 0.237 1.00 0.00 C ATOM 267 CD2 TYR B 19 -1.218 8.147 1.630 1.00 0.00 C ATOM 268 CE1 TYR B 19 -3.729 7.363 0.638 1.00 0.00 C ATOM 269 CE2 TYR B 19 -2.372 8.851 2.019 1.00 0.00 C ATOM 270 CZ TYR B 19 -3.637 8.459 1.523 1.00 0.00 C ATOM 271 OH TYR B 19 -4.769 9.110 1.905 1.00 0.00 O ATOM 0 H TYR B 19 2.028 4.939 0.290 1.00 0.00 H new ATOM 0 HA TYR B 19 -0.289 4.955 1.994 1.00 0.00 H new ATOM 0 HB2 TYR B 19 0.824 6.876 0.646 1.00 0.00 H new ATOM 0 HB3 TYR B 19 -0.013 6.211 -0.742 1.00 0.00 H new ATOM 0 HD1 TYR B 19 -2.643 5.859 -0.460 1.00 0.00 H new ATOM 0 HD2 TYR B 19 -0.255 8.442 2.020 1.00 0.00 H new ATOM 0 HE1 TYR B 19 -4.694 7.048 0.268 1.00 0.00 H new ATOM 0 HE2 TYR B 19 -2.292 9.689 2.695 1.00 0.00 H new ATOM 0 HH TYR B 19 -4.536 9.840 2.516 1.00 0.00 H new ATOM 281 N ASN B 20 -0.383 3.534 -1.003 1.00 0.00 N ATOM 282 CA ASN B 20 -1.083 2.615 -1.892 1.00 0.00 C ATOM 283 C ASN B 20 -1.355 1.285 -1.210 1.00 0.00 C ATOM 284 O ASN B 20 -2.433 0.750 -1.400 1.00 0.00 O ATOM 285 CB ASN B 20 -0.308 2.393 -3.196 1.00 0.00 C ATOM 286 CG ASN B 20 -1.037 1.409 -4.105 1.00 0.00 C ATOM 287 OD1 ASN B 20 -2.198 1.618 -4.451 1.00 0.00 O ATOM 288 ND2 ASN B 20 -0.369 0.373 -4.571 1.00 0.00 N ATOM 0 H ASN B 20 0.504 3.862 -1.384 1.00 0.00 H new ATOM 0 HA ASN B 20 -2.039 3.077 -2.139 1.00 0.00 H new ATOM 0 HB2 ASN B 20 -0.179 3.344 -3.713 1.00 0.00 H new ATOM 0 HB3 ASN B 20 0.689 2.015 -2.971 1.00 0.00 H new ATOM 0 HD21 ASN B 20 -0.815 -0.268 -5.228 1.00 0.00 H new ATOM 0 HD22 ASN B 20 0.594 0.212 -4.275 1.00 0.00 H new ATOM 295 N ASP B 21 -0.440 0.772 -0.392 1.00 0.00 N ATOM 296 CA ASP B 21 -0.622 -0.488 0.329 1.00 0.00 C ATOM 297 C ASP B 21 -1.860 -0.387 1.224 1.00 0.00 C ATOM 298 O ASP B 21 -2.773 -1.215 1.143 1.00 0.00 O ATOM 299 CB ASP B 21 0.643 -0.801 1.146 1.00 0.00 C ATOM 300 CG ASP B 21 0.365 -1.644 2.395 1.00 0.00 C ATOM 301 OD1 ASP B 21 -0.349 -2.663 2.313 1.00 0.00 O ATOM 302 OD2 ASP B 21 0.924 -1.315 3.466 1.00 0.00 O ATOM 0 H ASP B 21 0.457 1.222 -0.208 1.00 0.00 H new ATOM 0 HA ASP B 21 -0.778 -1.306 -0.375 1.00 0.00 H new ATOM 0 HB2 ASP B 21 1.356 -1.328 0.512 1.00 0.00 H new ATOM 0 HB3 ASP B 21 1.114 0.135 1.445 1.00 0.00 H new ATOM 307 N LEU B 22 -1.916 0.671 2.032 1.00 0.00 N ATOM 308 CA LEU B 22 -3.021 0.916 2.944 1.00 0.00 C ATOM 309 C LEU B 22 -4.309 1.156 2.165 1.00 0.00 C ATOM 310 O LEU B 22 -5.348 0.582 2.495 1.00 0.00 O ATOM 311 CB LEU B 22 -2.708 2.131 3.827 1.00 0.00 C ATOM 312 CG LEU B 22 -1.511 1.929 4.771 1.00 0.00 C ATOM 313 CD1 LEU B 22 -1.186 3.268 5.428 1.00 0.00 C ATOM 314 CD2 LEU B 22 -1.791 0.872 5.846 1.00 0.00 C ATOM 0 H LEU B 22 -1.188 1.385 2.069 1.00 0.00 H new ATOM 0 HA LEU B 22 -3.155 0.039 3.577 1.00 0.00 H new ATOM 0 HB2 LEU B 22 -2.511 2.991 3.187 1.00 0.00 H new ATOM 0 HB3 LEU B 22 -3.589 2.371 4.421 1.00 0.00 H new ATOM 0 HG LEU B 22 -0.665 1.568 4.186 1.00 0.00 H new ATOM 0 HD11 LEU B 22 -0.338 3.146 6.103 1.00 0.00 H new ATOM 0 HD12 LEU B 22 -0.936 3.999 4.659 1.00 0.00 H new ATOM 0 HD13 LEU B 22 -2.051 3.616 5.992 1.00 0.00 H new ATOM 0 HD21 LEU B 22 -0.916 0.765 6.488 1.00 0.00 H new ATOM 0 HD22 LEU B 22 -2.646 1.182 6.447 1.00 0.00 H new ATOM 0 HD23 LEU B 22 -2.010 -0.083 5.369 1.00 0.00 H new ATOM 326 N GLN B 23 -4.251 1.983 1.123 1.00 0.00 N ATOM 327 CA GLN B 23 -5.388 2.314 0.294 1.00 0.00 C ATOM 328 C GLN B 23 -5.892 1.080 -0.466 1.00 0.00 C ATOM 329 O GLN B 23 -7.099 0.962 -0.676 1.00 0.00 O ATOM 330 CB GLN B 23 -4.986 3.491 -0.603 1.00 0.00 C ATOM 331 CG GLN B 23 -6.087 3.855 -1.595 1.00 0.00 C ATOM 332 CD GLN B 23 -6.118 5.346 -1.900 1.00 0.00 C ATOM 333 OE1 GLN B 23 -6.942 6.090 -1.369 1.00 0.00 O ATOM 334 NE2 GLN B 23 -5.163 5.820 -2.679 1.00 0.00 N ATOM 0 H GLN B 23 -3.390 2.447 0.833 1.00 0.00 H new ATOM 0 HA GLN B 23 -6.241 2.629 0.894 1.00 0.00 H new ATOM 0 HB2 GLN B 23 -4.756 4.357 0.017 1.00 0.00 H new ATOM 0 HB3 GLN B 23 -4.076 3.238 -1.148 1.00 0.00 H new ATOM 0 HG2 GLN B 23 -5.937 3.300 -2.521 1.00 0.00 H new ATOM 0 HG3 GLN B 23 -7.052 3.548 -1.192 1.00 0.00 H new ATOM 0 HE21 GLN B 23 -4.492 5.183 -3.108 1.00 0.00 H new ATOM 0 HE22 GLN B 23 -5.097 6.823 -2.852 1.00 0.00 H new ATOM 343 N GLN B 24 -5.018 0.140 -0.836 1.00 0.00 N ATOM 344 CA GLN B 24 -5.369 -1.091 -1.537 1.00 0.00 C ATOM 345 C GLN B 24 -6.231 -1.925 -0.597 1.00 0.00 C ATOM 346 O GLN B 24 -7.307 -2.375 -0.979 1.00 0.00 O ATOM 347 CB GLN B 24 -4.105 -1.836 -1.984 1.00 0.00 C ATOM 348 CG GLN B 24 -4.394 -3.159 -2.702 1.00 0.00 C ATOM 349 CD GLN B 24 -3.113 -3.963 -2.899 1.00 0.00 C ATOM 350 OE1 GLN B 24 -2.557 -4.495 -1.936 1.00 0.00 O ATOM 351 NE2 GLN B 24 -2.701 -4.187 -4.135 1.00 0.00 N ATOM 0 H GLN B 24 -4.018 0.220 -0.649 1.00 0.00 H new ATOM 0 HA GLN B 24 -5.932 -0.877 -2.446 1.00 0.00 H new ATOM 0 HB2 GLN B 24 -3.528 -1.191 -2.647 1.00 0.00 H new ATOM 0 HB3 GLN B 24 -3.482 -2.034 -1.111 1.00 0.00 H new ATOM 0 HG2 GLN B 24 -5.109 -3.743 -2.123 1.00 0.00 H new ATOM 0 HG3 GLN B 24 -4.855 -2.959 -3.669 1.00 0.00 H new ATOM 0 HE21 GLN B 24 -3.174 -3.738 -4.919 1.00 0.00 H new ATOM 0 HE22 GLN B 24 -1.911 -4.809 -4.304 1.00 0.00 H new ATOM 360 N TYR B 25 -5.837 -2.002 0.673 1.00 0.00 N ATOM 361 CA TYR B 25 -6.568 -2.734 1.703 1.00 0.00 C ATOM 362 C TYR B 25 -7.964 -2.124 1.924 1.00 0.00 C ATOM 363 O TYR B 25 -8.838 -2.763 2.509 1.00 0.00 O ATOM 364 CB TYR B 25 -5.742 -2.743 2.992 1.00 0.00 C ATOM 365 CG TYR B 25 -6.173 -3.773 4.015 1.00 0.00 C ATOM 366 CD1 TYR B 25 -5.769 -5.112 3.862 1.00 0.00 C ATOM 367 CD2 TYR B 25 -6.938 -3.392 5.135 1.00 0.00 C ATOM 368 CE1 TYR B 25 -6.102 -6.066 4.837 1.00 0.00 C ATOM 369 CE2 TYR B 25 -7.263 -4.340 6.122 1.00 0.00 C ATOM 370 CZ TYR B 25 -6.829 -5.678 5.982 1.00 0.00 C ATOM 371 OH TYR B 25 -7.102 -6.594 6.945 1.00 0.00 O ATOM 0 H TYR B 25 -4.990 -1.551 1.019 1.00 0.00 H new ATOM 0 HA TYR B 25 -6.722 -3.764 1.380 1.00 0.00 H new ATOM 0 HB2 TYR B 25 -4.697 -2.920 2.736 1.00 0.00 H new ATOM 0 HB3 TYR B 25 -5.795 -1.754 3.448 1.00 0.00 H new ATOM 0 HD1 TYR B 25 -5.201 -5.407 2.992 1.00 0.00 H new ATOM 0 HD2 TYR B 25 -7.275 -2.371 5.236 1.00 0.00 H new ATOM 0 HE1 TYR B 25 -5.802 -7.096 4.710 1.00 0.00 H new ATOM 0 HE2 TYR B 25 -7.843 -4.046 6.985 1.00 0.00 H new ATOM 0 HH TYR B 25 -7.609 -6.168 7.668 1.00 0.00 H new ATOM 381 N LEU B 26 -8.215 -0.914 1.410 1.00 0.00 N ATOM 382 CA LEU B 26 -9.480 -0.191 1.504 1.00 0.00 C ATOM 383 C LEU B 26 -10.196 -0.127 0.154 1.00 0.00 C ATOM 384 O LEU B 26 -11.334 0.328 0.089 1.00 0.00 O ATOM 385 CB LEU B 26 -9.267 1.206 2.112 1.00 0.00 C ATOM 386 CG LEU B 26 -8.694 1.157 3.540 1.00 0.00 C ATOM 387 CD1 LEU B 26 -8.318 2.568 3.993 1.00 0.00 C ATOM 388 CD2 LEU B 26 -9.676 0.545 4.548 1.00 0.00 C ATOM 0 H LEU B 26 -7.506 -0.392 0.894 1.00 0.00 H new ATOM 0 HA LEU B 26 -10.134 -0.745 2.177 1.00 0.00 H new ATOM 0 HB2 LEU B 26 -8.591 1.775 1.474 1.00 0.00 H new ATOM 0 HB3 LEU B 26 -10.217 1.740 2.125 1.00 0.00 H new ATOM 0 HG LEU B 26 -7.812 0.517 3.511 1.00 0.00 H new ATOM 0 HD11 LEU B 26 -7.913 2.530 5.004 1.00 0.00 H new ATOM 0 HD12 LEU B 26 -7.568 2.980 3.317 1.00 0.00 H new ATOM 0 HD13 LEU B 26 -9.204 3.202 3.981 1.00 0.00 H new ATOM 0 HD21 LEU B 26 -9.221 0.535 5.539 1.00 0.00 H new ATOM 0 HD22 LEU B 26 -10.589 1.140 4.574 1.00 0.00 H new ATOM 0 HD23 LEU B 26 -9.916 -0.475 4.249 1.00 0.00 H new ATOM 400 N ASN B 27 -9.572 -0.632 -0.908 1.00 0.00 N ATOM 401 CA ASN B 27 -10.058 -0.689 -2.278 1.00 0.00 C ATOM 402 C ASN B 27 -10.301 -2.117 -2.751 1.00 0.00 C ATOM 403 O ASN B 27 -11.038 -2.330 -3.705 1.00 0.00 O ATOM 404 CB ASN B 27 -9.011 -0.052 -3.195 1.00 0.00 C ATOM 405 CG ASN B 27 -9.348 1.384 -3.521 1.00 0.00 C ATOM 406 OD1 ASN B 27 -10.048 1.660 -4.489 1.00 0.00 O ATOM 407 ND2 ASN B 27 -8.945 2.304 -2.665 1.00 0.00 N ATOM 0 H ASN B 27 -8.642 -1.043 -0.823 1.00 0.00 H new ATOM 0 HA ASN B 27 -11.008 -0.156 -2.314 1.00 0.00 H new ATOM 0 HB2 ASN B 27 -8.033 -0.096 -2.715 1.00 0.00 H new ATOM 0 HB3 ASN B 27 -8.939 -0.627 -4.118 1.00 0.00 H new ATOM 0 HD21 ASN B 27 -9.215 3.278 -2.799 1.00 0.00 H new ATOM 0 HD22 ASN B 27 -8.363 2.041 -1.870 1.00 0.00 H new ATOM 414 N VAL B 28 -9.826 -3.098 -1.990 1.00 0.00 N ATOM 415 CA VAL B 28 -9.952 -4.519 -2.271 1.00 0.00 C ATOM 416 C VAL B 28 -10.826 -5.199 -1.219 1.00 0.00 C ATOM 417 O VAL B 28 -11.385 -6.273 -1.466 1.00 0.00 O ATOM 418 CB VAL B 28 -8.542 -5.118 -2.458 1.00 0.00 C ATOM 419 CG1 VAL B 28 -8.569 -6.601 -2.840 1.00 0.00 C ATOM 420 CG2 VAL B 28 -7.765 -4.391 -3.574 1.00 0.00 C ATOM 0 H VAL B 28 -9.321 -2.913 -1.123 1.00 0.00 H new ATOM 0 HA VAL B 28 -10.479 -4.696 -3.208 1.00 0.00 H new ATOM 0 HB VAL B 28 -8.056 -4.995 -1.490 1.00 0.00 H new ATOM 0 HG11 VAL B 28 -7.548 -6.965 -2.957 1.00 0.00 H new ATOM 0 HG12 VAL B 28 -9.069 -7.170 -2.056 1.00 0.00 H new ATOM 0 HG13 VAL B 28 -9.109 -6.725 -3.779 1.00 0.00 H new ATOM 0 HG21 VAL B 28 -6.776 -4.838 -3.679 1.00 0.00 H new ATOM 0 HG22 VAL B 28 -8.307 -4.484 -4.515 1.00 0.00 H new ATOM 0 HG23 VAL B 28 -7.661 -3.337 -3.318 1.00 0.00 H new ATOM 430 N VAL B 29 -11.091 -4.513 -0.109 1.00 0.00 N ATOM 431 CA VAL B 29 -11.930 -5.037 0.964 1.00 0.00 C ATOM 432 C VAL B 29 -13.190 -4.190 1.104 1.00 0.00 C ATOM 433 O VAL B 29 -14.306 -4.698 0.953 1.00 0.00 O ATOM 434 CB VAL B 29 -11.124 -5.146 2.272 1.00 0.00 C ATOM 435 CG1 VAL B 29 -11.946 -5.857 3.353 1.00 0.00 C ATOM 436 CG2 VAL B 29 -9.776 -5.874 2.111 1.00 0.00 C ATOM 0 H VAL B 29 -10.729 -3.577 0.071 1.00 0.00 H new ATOM 0 HA VAL B 29 -12.256 -6.048 0.718 1.00 0.00 H new ATOM 0 HB VAL B 29 -10.905 -4.120 2.567 1.00 0.00 H new ATOM 0 HG11 VAL B 29 -11.360 -5.925 4.270 1.00 0.00 H new ATOM 0 HG12 VAL B 29 -12.858 -5.293 3.546 1.00 0.00 H new ATOM 0 HG13 VAL B 29 -12.205 -6.860 3.013 1.00 0.00 H new ATOM 0 HG21 VAL B 29 -9.266 -5.912 3.073 1.00 0.00 H new ATOM 0 HG22 VAL B 29 -9.951 -6.889 1.753 1.00 0.00 H new ATOM 0 HG23 VAL B 29 -9.156 -5.337 1.393 1.00 0.00 H new ATOM 446 N THR B 30 -13.014 -2.882 1.275 1.00 0.00 N ATOM 447 CA THR B 30 -14.131 -1.959 1.455 1.00 0.00 C ATOM 448 C THR B 30 -14.911 -1.696 0.165 1.00 0.00 C ATOM 449 O THR B 30 -16.076 -1.309 0.248 1.00 0.00 O ATOM 450 CB THR B 30 -13.678 -0.634 2.093 1.00 0.00 C ATOM 451 OG1 THR B 30 -12.490 -0.785 2.848 1.00 0.00 O ATOM 452 CG2 THR B 30 -14.742 -0.095 3.050 1.00 0.00 C ATOM 0 H THR B 30 -12.098 -2.434 1.293 1.00 0.00 H new ATOM 0 HA THR B 30 -14.815 -2.458 2.142 1.00 0.00 H new ATOM 0 HB THR B 30 -13.510 0.052 1.263 1.00 0.00 H new ATOM 0 HG1 THR B 30 -12.236 0.079 3.234 1.00 0.00 H new ATOM 0 HG21 THR B 30 -14.397 0.842 3.487 1.00 0.00 H new ATOM 0 HG22 THR B 30 -15.669 0.079 2.503 1.00 0.00 H new ATOM 0 HG23 THR B 30 -14.920 -0.822 3.843 1.00 0.00 H new ATOM 460 N ARG B 31 -14.329 -1.923 -1.024 1.00 0.00 N ATOM 461 CA ARG B 31 -15.038 -1.705 -2.290 1.00 0.00 C ATOM 462 C ARG B 31 -16.251 -2.630 -2.391 1.00 0.00 C ATOM 463 O ARG B 31 -17.289 -2.246 -2.926 1.00 0.00 O ATOM 464 CB ARG B 31 -14.029 -1.826 -3.439 1.00 0.00 C ATOM 465 CG ARG B 31 -14.555 -1.968 -4.871 1.00 0.00 C ATOM 466 CD ARG B 31 -15.364 -0.745 -5.284 1.00 0.00 C ATOM 467 NE ARG B 31 -15.442 -0.605 -6.745 1.00 0.00 N ATOM 468 CZ ARG B 31 -15.801 0.515 -7.379 1.00 0.00 C ATOM 469 NH1 ARG B 31 -16.269 1.548 -6.691 1.00 0.00 N ATOM 470 NH2 ARG B 31 -15.629 0.600 -8.690 1.00 0.00 N ATOM 0 H ARG B 31 -13.371 -2.257 -1.132 1.00 0.00 H new ATOM 0 HA ARG B 31 -15.457 -0.701 -2.348 1.00 0.00 H new ATOM 0 HB2 ARG B 31 -13.387 -0.945 -3.409 1.00 0.00 H new ATOM 0 HB3 ARG B 31 -13.396 -2.689 -3.233 1.00 0.00 H new ATOM 0 HG2 ARG B 31 -13.719 -2.103 -5.557 1.00 0.00 H new ATOM 0 HG3 ARG B 31 -15.176 -2.861 -4.946 1.00 0.00 H new ATOM 0 HD2 ARG B 31 -16.371 -0.820 -4.873 1.00 0.00 H new ATOM 0 HD3 ARG B 31 -14.911 0.150 -4.858 1.00 0.00 H new ATOM 0 HE ARG B 31 -15.206 -1.418 -7.314 1.00 0.00 H new ATOM 0 HH11 ARG B 31 -16.355 1.488 -5.676 1.00 0.00 H new ATOM 0 HH12 ARG B 31 -16.543 2.402 -7.177 1.00 0.00 H new ATOM 0 HH21 ARG B 31 -15.227 -0.184 -9.203 1.00 0.00 H new ATOM 0 HH22 ARG B 31 -15.899 1.450 -9.186 1.00 0.00 H new ATOM 484 N HIS B 32 -16.197 -3.754 -1.686 1.00 0.00 N ATOM 485 CA HIS B 32 -17.231 -4.769 -1.591 1.00 0.00 C ATOM 486 C HIS B 32 -18.021 -4.615 -0.284 1.00 0.00 C ATOM 487 O HIS B 32 -18.661 -5.567 0.165 1.00 0.00 O ATOM 488 CB HIS B 32 -16.616 -6.164 -1.814 1.00 0.00 C ATOM 489 CG HIS B 32 -16.692 -6.565 -3.267 1.00 0.00 C ATOM 490 ND1 HIS B 32 -17.793 -7.090 -3.910 1.00 0.00 N ATOM 491 CD2 HIS B 32 -15.719 -6.379 -4.211 1.00 0.00 C ATOM 492 CE1 HIS B 32 -17.470 -7.252 -5.205 1.00 0.00 C ATOM 493 NE2 HIS B 32 -16.230 -6.796 -5.443 1.00 0.00 N ATOM 0 H HIS B 32 -15.375 -3.993 -1.131 1.00 0.00 H new ATOM 0 HA HIS B 32 -17.968 -4.638 -2.383 1.00 0.00 H new ATOM 0 HB2 HIS B 32 -15.576 -6.163 -1.488 1.00 0.00 H new ATOM 0 HB3 HIS B 32 -17.141 -6.898 -1.203 1.00 0.00 H new ATOM 0 HD2 HIS B 32 -14.731 -5.980 -4.035 1.00 0.00 H new ATOM 0 HE1 HIS B 32 -18.118 -7.688 -5.950 1.00 0.00 H new ATOM 0 HE2 HIS B 32 -15.755 -6.761 -6.345 1.00 0.00 H new ATOM 501 N ARG B 33 -17.978 -3.440 0.358 1.00 0.00 N ATOM 502 CA ARG B 33 -18.696 -3.186 1.604 1.00 0.00 C ATOM 503 C ARG B 33 -19.348 -1.805 1.630 1.00 0.00 C ATOM 504 O ARG B 33 -20.558 -1.738 1.855 1.00 0.00 O ATOM 505 CB ARG B 33 -17.756 -3.407 2.804 1.00 0.00 C ATOM 506 CG ARG B 33 -18.532 -3.708 4.099 1.00 0.00 C ATOM 507 CD ARG B 33 -19.076 -5.152 4.163 1.00 0.00 C ATOM 508 NE ARG B 33 -18.024 -6.189 4.127 1.00 0.00 N ATOM 509 CZ ARG B 33 -17.008 -6.326 4.989 1.00 0.00 C ATOM 510 NH1 ARG B 33 -17.030 -5.693 6.160 1.00 0.00 N ATOM 511 NH2 ARG B 33 -15.946 -7.049 4.645 1.00 0.00 N ATOM 0 H ARG B 33 -17.441 -2.640 0.023 1.00 0.00 H new ATOM 0 HA ARG B 33 -19.517 -3.900 1.673 1.00 0.00 H new ATOM 0 HB2 ARG B 33 -17.079 -4.234 2.587 1.00 0.00 H new ATOM 0 HB3 ARG B 33 -17.139 -2.520 2.949 1.00 0.00 H new ATOM 0 HG2 ARG B 33 -17.879 -3.535 4.954 1.00 0.00 H new ATOM 0 HG3 ARG B 33 -19.364 -3.009 4.187 1.00 0.00 H new ATOM 0 HD2 ARG B 33 -19.658 -5.270 5.077 1.00 0.00 H new ATOM 0 HD3 ARG B 33 -19.758 -5.311 3.328 1.00 0.00 H new ATOM 0 HE ARG B 33 -18.077 -6.869 3.369 1.00 0.00 H new ATOM 0 HH11 ARG B 33 -17.823 -5.100 6.404 1.00 0.00 H new ATOM 0 HH12 ARG B 33 -16.254 -5.801 6.813 1.00 0.00 H new ATOM 0 HH21 ARG B 33 -15.908 -7.496 3.729 1.00 0.00 H new ATOM 0 HH22 ARG B 33 -15.169 -7.157 5.297 1.00 0.00 H new ATOM 525 N TYR B 34 -18.568 -0.725 1.536 1.00 0.00 N ATOM 526 CA TYR B 34 -19.056 0.650 1.569 1.00 0.00 C ATOM 527 C TYR B 34 -19.778 0.964 0.262 1.00 0.00 C ATOM 528 O TYR B 34 -19.183 0.993 -0.810 1.00 0.00 O ATOM 529 CB TYR B 34 -17.889 1.614 1.837 1.00 0.00 C ATOM 530 CG TYR B 34 -18.277 3.073 1.991 1.00 0.00 C ATOM 531 CD1 TYR B 34 -18.490 3.872 0.852 1.00 0.00 C ATOM 532 CD2 TYR B 34 -18.383 3.647 3.274 1.00 0.00 C ATOM 533 CE1 TYR B 34 -18.843 5.224 0.990 1.00 0.00 C ATOM 534 CE2 TYR B 34 -18.731 5.002 3.422 1.00 0.00 C ATOM 535 CZ TYR B 34 -18.970 5.795 2.277 1.00 0.00 C ATOM 536 OH TYR B 34 -19.321 7.102 2.419 1.00 0.00 O ATOM 0 H TYR B 34 -17.555 -0.788 1.432 1.00 0.00 H new ATOM 0 HA TYR B 34 -19.771 0.776 2.382 1.00 0.00 H new ATOM 0 HB2 TYR B 34 -17.375 1.294 2.744 1.00 0.00 H new ATOM 0 HB3 TYR B 34 -17.174 1.529 1.019 1.00 0.00 H new ATOM 0 HD1 TYR B 34 -18.381 3.443 -0.133 1.00 0.00 H new ATOM 0 HD2 TYR B 34 -18.196 3.043 4.149 1.00 0.00 H new ATOM 0 HE1 TYR B 34 -19.018 5.828 0.112 1.00 0.00 H new ATOM 0 HE2 TYR B 34 -18.815 5.435 4.408 1.00 0.00 H new ATOM 0 HH TYR B 34 -19.363 7.328 3.372 1.00 0.00 H new