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= 0.879 K(o=0.88,f=0) USER MOD Single : B 23 GLN : amide:sc= 0.423 X(o=0.42,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= -0.0429 K(o=-0.043,f=-0.77) USER MOD Single : B 30 THR OG1 : rot 71:sc= 0.494 USER MOD Single : B 32 HIS : no HD1:sc= -0.025 X(o=-0.025,f=0) USER MOD Single : B 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 135 N VAL B 12 11.305 9.163 0.049 1.00 0.00 N ATOM 136 CA VAL B 12 9.945 9.648 -0.178 1.00 0.00 C ATOM 137 C VAL B 12 9.167 8.542 -0.900 1.00 0.00 C ATOM 138 O VAL B 12 7.976 8.371 -0.655 1.00 0.00 O ATOM 139 CB VAL B 12 9.974 10.982 -0.945 1.00 0.00 C ATOM 140 CG1 VAL B 12 8.570 11.565 -1.143 1.00 0.00 C ATOM 141 CG2 VAL B 12 10.843 12.033 -0.228 1.00 0.00 C ATOM 0 HA VAL B 12 9.435 9.863 0.761 1.00 0.00 H new ATOM 0 HB VAL B 12 10.407 10.754 -1.919 1.00 0.00 H new ATOM 0 HG11 VAL B 12 8.640 12.506 -1.689 1.00 0.00 H new ATOM 0 HG12 VAL B 12 7.960 10.861 -1.710 1.00 0.00 H new ATOM 0 HG13 VAL B 12 8.110 11.743 -0.171 1.00 0.00 H new ATOM 0 HG21 VAL B 12 10.838 12.961 -0.800 1.00 0.00 H new ATOM 0 HG22 VAL B 12 10.441 12.219 0.768 1.00 0.00 H new ATOM 0 HG23 VAL B 12 11.865 11.664 -0.144 1.00 0.00 H new ATOM 151 N GLU B 13 9.848 7.670 -1.655 1.00 0.00 N ATOM 152 CA GLU B 13 9.185 6.565 -2.344 1.00 0.00 C ATOM 153 C GLU B 13 8.597 5.588 -1.316 1.00 0.00 C ATOM 154 O GLU B 13 7.645 4.869 -1.618 1.00 0.00 O ATOM 155 CB GLU B 13 10.175 5.850 -3.271 1.00 0.00 C ATOM 156 CG GLU B 13 10.613 6.736 -4.444 1.00 0.00 C ATOM 157 CD GLU B 13 9.425 7.171 -5.299 1.00 0.00 C ATOM 158 OE1 GLU B 13 8.942 6.362 -6.124 1.00 0.00 O ATOM 159 OE2 GLU B 13 9.042 8.364 -5.233 1.00 0.00 O ATOM 0 H GLU B 13 10.857 7.712 -1.802 1.00 0.00 H new ATOM 0 HA GLU B 13 8.371 6.959 -2.953 1.00 0.00 H new ATOM 0 HB2 GLU B 13 11.052 5.547 -2.699 1.00 0.00 H new ATOM 0 HB3 GLU B 13 9.716 4.940 -3.657 1.00 0.00 H new ATOM 0 HG2 GLU B 13 11.128 7.617 -4.062 1.00 0.00 H new ATOM 0 HG3 GLU B 13 11.327 6.193 -5.063 1.00 0.00 H new ATOM 166 N ASP B 14 9.135 5.608 -0.093 1.00 0.00 N ATOM 167 CA ASP B 14 8.713 4.790 1.033 1.00 0.00 C ATOM 168 C ASP B 14 7.313 5.203 1.475 1.00 0.00 C ATOM 169 O ASP B 14 6.414 4.387 1.664 1.00 0.00 O ATOM 170 CB ASP B 14 9.700 4.965 2.193 1.00 0.00 C ATOM 171 CG ASP B 14 9.423 3.934 3.284 1.00 0.00 C ATOM 172 OD1 ASP B 14 9.417 2.737 2.916 1.00 0.00 O ATOM 173 OD2 ASP B 14 9.644 4.261 4.474 1.00 0.00 O ATOM 0 H ASP B 14 9.912 6.225 0.143 1.00 0.00 H new ATOM 0 HA ASP B 14 8.695 3.743 0.732 1.00 0.00 H new ATOM 0 HB2 ASP B 14 10.722 4.855 1.830 1.00 0.00 H new ATOM 0 HB3 ASP B 14 9.614 5.971 2.604 1.00 0.00 H new ATOM 178 N LEU B 15 7.118 6.513 1.588 1.00 0.00 N ATOM 179 CA LEU B 15 5.885 7.155 1.980 1.00 0.00 C ATOM 180 C LEU B 15 4.816 6.927 0.917 1.00 0.00 C ATOM 181 O LEU B 15 3.629 6.896 1.248 1.00 0.00 O ATOM 182 CB LEU B 15 6.162 8.654 2.139 1.00 0.00 C ATOM 183 CG LEU B 15 6.527 9.099 3.560 1.00 0.00 C ATOM 184 CD1 LEU B 15 7.818 8.454 4.079 1.00 0.00 C ATOM 185 CD2 LEU B 15 6.673 10.619 3.532 1.00 0.00 C ATOM 0 H LEU B 15 7.861 7.185 1.396 1.00 0.00 H new ATOM 0 HA LEU B 15 5.523 6.738 2.920 1.00 0.00 H new ATOM 0 HB2 LEU B 15 6.975 8.931 1.468 1.00 0.00 H new ATOM 0 HB3 LEU B 15 5.280 9.207 1.817 1.00 0.00 H new ATOM 0 HG LEU B 15 5.740 8.779 4.243 1.00 0.00 H new ATOM 0 HD11 LEU B 15 8.022 8.809 5.089 1.00 0.00 H new ATOM 0 HD12 LEU B 15 7.704 7.370 4.092 1.00 0.00 H new ATOM 0 HD13 LEU B 15 8.648 8.724 3.425 1.00 0.00 H new ATOM 0 HD21 LEU B 15 6.933 10.978 4.528 1.00 0.00 H new ATOM 0 HD22 LEU B 15 7.459 10.896 2.829 1.00 0.00 H new ATOM 0 HD23 LEU B 15 5.731 11.069 3.219 1.00 0.00 H new ATOM 197 N ILE B 16 5.219 6.860 -0.351 1.00 0.00 N ATOM 198 CA ILE B 16 4.341 6.630 -1.484 1.00 0.00 C ATOM 199 C ILE B 16 3.863 5.181 -1.414 1.00 0.00 C ATOM 200 O ILE B 16 2.656 4.951 -1.324 1.00 0.00 O ATOM 201 CB ILE B 16 5.105 6.938 -2.800 1.00 0.00 C ATOM 202 CG1 ILE B 16 5.413 8.441 -2.996 1.00 0.00 C ATOM 203 CG2 ILE B 16 4.418 6.351 -4.044 1.00 0.00 C ATOM 204 CD1 ILE B 16 4.224 9.313 -3.416 1.00 0.00 C ATOM 0 H ILE B 16 6.197 6.968 -0.620 1.00 0.00 H new ATOM 0 HA ILE B 16 3.471 7.287 -1.460 1.00 0.00 H new ATOM 0 HB ILE B 16 6.063 6.431 -2.686 1.00 0.00 H new ATOM 0 HG12 ILE B 16 5.818 8.835 -2.064 1.00 0.00 H new ATOM 0 HG13 ILE B 16 6.195 8.538 -3.749 1.00 0.00 H new ATOM 0 HG21 ILE B 16 4.999 6.600 -4.932 1.00 0.00 H new ATOM 0 HG22 ILE B 16 4.351 5.267 -3.946 1.00 0.00 H new ATOM 0 HG23 ILE B 16 3.416 6.769 -4.137 1.00 0.00 H new ATOM 0 HD11 ILE B 16 4.552 10.347 -3.525 1.00 0.00 H new ATOM 0 HD12 ILE B 16 3.829 8.956 -4.367 1.00 0.00 H new ATOM 0 HD13 ILE B 16 3.445 9.257 -2.655 1.00 0.00 H new ATOM 216 N ARG B 17 4.773 4.199 -1.428 1.00 0.00 N ATOM 217 CA ARG B 17 4.380 2.790 -1.394 1.00 0.00 C ATOM 218 C ARG B 17 3.573 2.407 -0.164 1.00 0.00 C ATOM 219 O ARG B 17 2.591 1.680 -0.324 1.00 0.00 O ATOM 220 CB ARG B 17 5.570 1.860 -1.679 1.00 0.00 C ATOM 221 CG ARG B 17 6.625 1.857 -0.565 1.00 0.00 C ATOM 222 CD ARG B 17 7.929 1.137 -0.925 1.00 0.00 C ATOM 223 NE ARG B 17 8.596 1.710 -2.111 1.00 0.00 N ATOM 224 CZ ARG B 17 9.874 1.531 -2.470 1.00 0.00 C ATOM 225 NH1 ARG B 17 10.692 0.786 -1.731 1.00 0.00 N ATOM 226 NH2 ARG B 17 10.332 2.094 -3.587 1.00 0.00 N ATOM 0 H ARG B 17 5.780 4.356 -1.462 1.00 0.00 H new ATOM 0 HA ARG B 17 3.679 2.645 -2.216 1.00 0.00 H new ATOM 0 HB2 ARG B 17 5.201 0.844 -1.822 1.00 0.00 H new ATOM 0 HB3 ARG B 17 6.041 2.162 -2.614 1.00 0.00 H new ATOM 0 HG2 ARG B 17 6.856 2.888 -0.298 1.00 0.00 H new ATOM 0 HG3 ARG B 17 6.198 1.387 0.321 1.00 0.00 H new ATOM 0 HD2 ARG B 17 8.609 1.183 -0.075 1.00 0.00 H new ATOM 0 HD3 ARG B 17 7.717 0.083 -1.108 1.00 0.00 H new ATOM 0 HE ARG B 17 8.027 2.301 -2.717 1.00 0.00 H new ATOM 0 HH11 ARG B 17 10.348 0.343 -0.879 1.00 0.00 H new ATOM 0 HH12 ARG B 17 11.663 0.658 -2.016 1.00 0.00 H new ATOM 0 HH21 ARG B 17 9.710 2.659 -4.165 1.00 0.00 H new ATOM 0 HH22 ARG B 17 11.305 1.960 -3.864 1.00 0.00 H new ATOM 240 N PHE B 18 3.877 2.974 1.006 1.00 0.00 N ATOM 241 CA PHE B 18 3.131 2.681 2.225 1.00 0.00 C ATOM 242 C PHE B 18 1.665 3.072 2.025 1.00 0.00 C ATOM 243 O PHE B 18 0.753 2.354 2.424 1.00 0.00 O ATOM 244 CB PHE B 18 3.750 3.464 3.390 1.00 0.00 C ATOM 245 CG PHE B 18 3.121 3.217 4.751 1.00 0.00 C ATOM 246 CD1 PHE B 18 3.304 1.975 5.389 1.00 0.00 C ATOM 247 CD2 PHE B 18 2.419 4.241 5.420 1.00 0.00 C ATOM 248 CE1 PHE B 18 2.810 1.762 6.687 1.00 0.00 C ATOM 249 CE2 PHE B 18 1.957 4.038 6.733 1.00 0.00 C ATOM 250 CZ PHE B 18 2.147 2.798 7.366 1.00 0.00 C ATOM 0 H PHE B 18 4.638 3.641 1.132 1.00 0.00 H new ATOM 0 HA PHE B 18 3.178 1.616 2.453 1.00 0.00 H new ATOM 0 HB2 PHE B 18 4.810 3.217 3.449 1.00 0.00 H new ATOM 0 HB3 PHE B 18 3.683 4.529 3.166 1.00 0.00 H new ATOM 0 HD1 PHE B 18 3.827 1.181 4.877 1.00 0.00 H new ATOM 0 HD2 PHE B 18 2.236 5.182 4.923 1.00 0.00 H new ATOM 0 HE1 PHE B 18 2.940 0.801 7.163 1.00 0.00 H new ATOM 0 HE2 PHE B 18 1.455 4.838 7.256 1.00 0.00 H new ATOM 0 HZ PHE B 18 1.785 2.642 8.371 1.00 0.00 H new ATOM 260 N TYR B 19 1.431 4.209 1.364 1.00 0.00 N ATOM 261 CA TYR B 19 0.087 4.713 1.124 1.00 0.00 C ATOM 262 C TYR B 19 -0.606 3.987 -0.020 1.00 0.00 C ATOM 263 O TYR B 19 -1.830 3.872 -0.035 1.00 0.00 O ATOM 264 CB TYR B 19 0.152 6.218 0.843 1.00 0.00 C ATOM 265 CG TYR B 19 -0.897 6.982 1.624 1.00 0.00 C ATOM 266 CD1 TYR B 19 -2.196 7.151 1.108 1.00 0.00 C ATOM 267 CD2 TYR B 19 -0.601 7.427 2.926 1.00 0.00 C ATOM 268 CE1 TYR B 19 -3.191 7.765 1.889 1.00 0.00 C ATOM 269 CE2 TYR B 19 -1.589 8.045 3.709 1.00 0.00 C ATOM 270 CZ TYR B 19 -2.892 8.215 3.193 1.00 0.00 C ATOM 271 OH TYR B 19 -3.871 8.762 3.954 1.00 0.00 O ATOM 0 H TYR B 19 2.170 4.801 0.983 1.00 0.00 H new ATOM 0 HA TYR B 19 -0.507 4.528 2.019 1.00 0.00 H new ATOM 0 HB2 TYR B 19 1.142 6.593 1.101 1.00 0.00 H new ATOM 0 HB3 TYR B 19 0.012 6.395 -0.223 1.00 0.00 H new ATOM 0 HD1 TYR B 19 -2.429 6.808 0.111 1.00 0.00 H new ATOM 0 HD2 TYR B 19 0.393 7.292 3.326 1.00 0.00 H new ATOM 0 HE1 TYR B 19 -4.187 7.893 1.490 1.00 0.00 H new ATOM 0 HE2 TYR B 19 -1.353 8.390 4.705 1.00 0.00 H new ATOM 0 HH TYR B 19 -3.503 9.020 4.825 1.00 0.00 H new ATOM 281 N ASN B 20 0.159 3.568 -1.024 1.00 0.00 N ATOM 282 CA ASN B 20 -0.368 2.863 -2.189 1.00 0.00 C ATOM 283 C ASN B 20 -0.932 1.508 -1.777 1.00 0.00 C ATOM 284 O ASN B 20 -2.001 1.129 -2.254 1.00 0.00 O ATOM 285 CB ASN B 20 0.690 2.727 -3.293 1.00 0.00 C ATOM 286 CG ASN B 20 0.726 3.965 -4.181 1.00 0.00 C ATOM 287 OD1 ASN B 20 0.379 3.903 -5.359 1.00 0.00 O ATOM 288 ND2 ASN B 20 1.068 5.122 -3.640 1.00 0.00 N ATOM 0 H ASN B 20 1.169 3.709 -1.053 1.00 0.00 H new ATOM 0 HA ASN B 20 -1.182 3.455 -2.607 1.00 0.00 H new ATOM 0 HB2 ASN B 20 1.670 2.571 -2.843 1.00 0.00 H new ATOM 0 HB3 ASN B 20 0.474 1.848 -3.900 1.00 0.00 H new ATOM 0 HD21 ASN B 20 1.045 5.974 -4.201 1.00 0.00 H new ATOM 0 HD22 ASN B 20 1.354 5.163 -2.662 1.00 0.00 H new ATOM 295 N ASP B 21 -0.261 0.789 -0.875 1.00 0.00 N ATOM 296 CA ASP B 21 -0.764 -0.513 -0.438 1.00 0.00 C ATOM 297 C ASP B 21 -1.955 -0.341 0.505 1.00 0.00 C ATOM 298 O ASP B 21 -2.971 -1.017 0.353 1.00 0.00 O ATOM 299 CB ASP B 21 0.331 -1.339 0.245 1.00 0.00 C ATOM 300 CG ASP B 21 -0.073 -2.815 0.276 1.00 0.00 C ATOM 301 OD1 ASP B 21 -0.281 -3.394 -0.816 1.00 0.00 O ATOM 302 OD2 ASP B 21 0.087 -3.467 1.336 1.00 0.00 O ATOM 0 H ASP B 21 0.615 1.079 -0.440 1.00 0.00 H new ATOM 0 HA ASP B 21 -1.089 -1.053 -1.327 1.00 0.00 H new ATOM 0 HB2 ASP B 21 1.274 -1.222 -0.290 1.00 0.00 H new ATOM 0 HB3 ASP B 21 0.493 -0.976 1.260 1.00 0.00 H new ATOM 307 N LEU B 22 -1.890 0.646 1.405 1.00 0.00 N ATOM 308 CA LEU B 22 -2.953 0.915 2.369 1.00 0.00 C ATOM 309 C LEU B 22 -4.248 1.365 1.700 1.00 0.00 C ATOM 310 O LEU B 22 -5.319 0.914 2.120 1.00 0.00 O ATOM 311 CB LEU B 22 -2.484 1.949 3.402 1.00 0.00 C ATOM 312 CG LEU B 22 -1.563 1.352 4.479 1.00 0.00 C ATOM 313 CD1 LEU B 22 -0.976 2.495 5.313 1.00 0.00 C ATOM 314 CD2 LEU B 22 -2.310 0.375 5.401 1.00 0.00 C ATOM 0 H LEU B 22 -1.095 1.280 1.483 1.00 0.00 H new ATOM 0 HA LEU B 22 -3.174 -0.023 2.878 1.00 0.00 H new ATOM 0 HB2 LEU B 22 -1.958 2.754 2.888 1.00 0.00 H new ATOM 0 HB3 LEU B 22 -3.355 2.394 3.883 1.00 0.00 H new ATOM 0 HG LEU B 22 -0.773 0.791 3.979 1.00 0.00 H new ATOM 0 HD11 LEU B 22 -0.320 2.085 6.081 1.00 0.00 H new ATOM 0 HD12 LEU B 22 -0.405 3.161 4.666 1.00 0.00 H new ATOM 0 HD13 LEU B 22 -1.784 3.053 5.786 1.00 0.00 H new ATOM 0 HD21 LEU B 22 -1.620 -0.022 6.146 1.00 0.00 H new ATOM 0 HD22 LEU B 22 -3.124 0.898 5.903 1.00 0.00 H new ATOM 0 HD23 LEU B 22 -2.716 -0.445 4.809 1.00 0.00 H new ATOM 326 N GLN B 23 -4.187 2.217 0.670 1.00 0.00 N ATOM 327 CA GLN B 23 -5.404 2.655 -0.011 1.00 0.00 C ATOM 328 C GLN B 23 -6.002 1.472 -0.777 1.00 0.00 C ATOM 329 O GLN B 23 -7.219 1.278 -0.766 1.00 0.00 O ATOM 330 CB GLN B 23 -5.157 3.907 -0.878 1.00 0.00 C ATOM 331 CG GLN B 23 -4.352 3.683 -2.166 1.00 0.00 C ATOM 332 CD GLN B 23 -3.853 5.000 -2.755 1.00 0.00 C ATOM 333 OE1 GLN B 23 -4.434 5.546 -3.694 1.00 0.00 O ATOM 334 NE2 GLN B 23 -2.752 5.511 -2.231 1.00 0.00 N ATOM 0 H GLN B 23 -3.323 2.609 0.297 1.00 0.00 H new ATOM 0 HA GLN B 23 -6.144 2.976 0.722 1.00 0.00 H new ATOM 0 HB2 GLN B 23 -6.123 4.336 -1.146 1.00 0.00 H new ATOM 0 HB3 GLN B 23 -4.636 4.648 -0.272 1.00 0.00 H new ATOM 0 HG2 GLN B 23 -3.503 3.033 -1.956 1.00 0.00 H new ATOM 0 HG3 GLN B 23 -4.973 3.169 -2.899 1.00 0.00 H new ATOM 0 HE21 GLN B 23 -2.290 5.039 -1.454 1.00 0.00 H new ATOM 0 HE22 GLN B 23 -2.364 6.378 -2.604 1.00 0.00 H new ATOM 343 N GLN B 24 -5.154 0.629 -1.382 1.00 0.00 N ATOM 344 CA GLN B 24 -5.598 -0.546 -2.120 1.00 0.00 C ATOM 345 C GLN B 24 -6.331 -1.491 -1.168 1.00 0.00 C ATOM 346 O GLN B 24 -7.416 -1.970 -1.487 1.00 0.00 O ATOM 347 CB GLN B 24 -4.395 -1.202 -2.796 1.00 0.00 C ATOM 348 CG GLN B 24 -4.784 -2.360 -3.721 1.00 0.00 C ATOM 349 CD GLN B 24 -3.552 -2.939 -4.407 1.00 0.00 C ATOM 350 OE1 GLN B 24 -3.199 -4.098 -4.217 1.00 0.00 O ATOM 351 NE2 GLN B 24 -2.861 -2.165 -5.226 1.00 0.00 N ATOM 0 H GLN B 24 -4.141 0.749 -1.369 1.00 0.00 H new ATOM 0 HA GLN B 24 -6.300 -0.270 -2.907 1.00 0.00 H new ATOM 0 HB2 GLN B 24 -3.855 -0.451 -3.372 1.00 0.00 H new ATOM 0 HB3 GLN B 24 -3.711 -1.570 -2.031 1.00 0.00 H new ATOM 0 HG2 GLN B 24 -5.286 -3.138 -3.146 1.00 0.00 H new ATOM 0 HG3 GLN B 24 -5.493 -2.010 -4.471 1.00 0.00 H new ATOM 0 HE21 GLN B 24 -3.154 -1.201 -5.385 1.00 0.00 H new ATOM 0 HE22 GLN B 24 -2.035 -2.532 -5.699 1.00 0.00 H new ATOM 360 N TYR B 25 -5.826 -1.620 0.058 1.00 0.00 N ATOM 361 CA TYR B 25 -6.410 -2.458 1.096 1.00 0.00 C ATOM 362 C TYR B 25 -7.823 -1.992 1.456 1.00 0.00 C ATOM 363 O TYR B 25 -8.593 -2.799 1.971 1.00 0.00 O ATOM 364 CB TYR B 25 -5.462 -2.505 2.301 1.00 0.00 C ATOM 365 CG TYR B 25 -5.807 -3.526 3.367 1.00 0.00 C ATOM 366 CD1 TYR B 25 -5.977 -4.882 3.024 1.00 0.00 C ATOM 367 CD2 TYR B 25 -5.871 -3.141 4.720 1.00 0.00 C ATOM 368 CE1 TYR B 25 -6.240 -5.842 4.015 1.00 0.00 C ATOM 369 CE2 TYR B 25 -6.136 -4.098 5.714 1.00 0.00 C ATOM 370 CZ TYR B 25 -6.335 -5.453 5.368 1.00 0.00 C ATOM 371 OH TYR B 25 -6.637 -6.371 6.325 1.00 0.00 O ATOM 0 H TYR B 25 -4.982 -1.134 0.360 1.00 0.00 H new ATOM 0 HA TYR B 25 -6.525 -3.477 0.726 1.00 0.00 H new ATOM 0 HB2 TYR B 25 -4.454 -2.710 1.940 1.00 0.00 H new ATOM 0 HB3 TYR B 25 -5.441 -1.518 2.762 1.00 0.00 H new ATOM 0 HD1 TYR B 25 -5.904 -5.186 1.990 1.00 0.00 H new ATOM 0 HD2 TYR B 25 -5.716 -2.108 4.994 1.00 0.00 H new ATOM 0 HE1 TYR B 25 -6.370 -6.879 3.741 1.00 0.00 H new ATOM 0 HE2 TYR B 25 -6.188 -3.796 6.750 1.00 0.00 H new ATOM 0 HH TYR B 25 -6.661 -5.934 7.202 1.00 0.00 H new ATOM 381 N LEU B 26 -8.208 -0.733 1.203 1.00 0.00 N ATOM 382 CA LEU B 26 -9.571 -0.277 1.495 1.00 0.00 C ATOM 383 C LEU B 26 -10.458 -0.343 0.259 1.00 0.00 C ATOM 384 O LEU B 26 -11.652 -0.637 0.352 1.00 0.00 O ATOM 385 CB LEU B 26 -9.570 1.139 2.087 1.00 0.00 C ATOM 386 CG LEU B 26 -9.024 1.197 3.522 1.00 0.00 C ATOM 387 CD1 LEU B 26 -8.900 2.645 3.995 1.00 0.00 C ATOM 388 CD2 LEU B 26 -9.939 0.461 4.508 1.00 0.00 C ATOM 0 H LEU B 26 -7.600 -0.020 0.801 1.00 0.00 H new ATOM 0 HA LEU B 26 -9.986 -0.955 2.241 1.00 0.00 H new ATOM 0 HB2 LEU B 26 -8.971 1.791 1.451 1.00 0.00 H new ATOM 0 HB3 LEU B 26 -10.587 1.531 2.077 1.00 0.00 H new ATOM 0 HG LEU B 26 -8.047 0.715 3.501 1.00 0.00 H new ATOM 0 HD11 LEU B 26 -8.512 2.663 5.013 1.00 0.00 H new ATOM 0 HD12 LEU B 26 -8.219 3.186 3.337 1.00 0.00 H new ATOM 0 HD13 LEU B 26 -9.881 3.120 3.972 1.00 0.00 H new ATOM 0 HD21 LEU B 26 -9.519 0.525 5.512 1.00 0.00 H new ATOM 0 HD22 LEU B 26 -10.928 0.920 4.499 1.00 0.00 H new ATOM 0 HD23 LEU B 26 -10.022 -0.586 4.215 1.00 0.00 H new ATOM 400 N ASN B 27 -9.824 -0.453 -0.893 1.00 0.00 N ATOM 401 CA ASN B 27 -10.461 -0.540 -2.189 1.00 0.00 C ATOM 402 C ASN B 27 -10.689 -1.965 -2.660 1.00 0.00 C ATOM 403 O ASN B 27 -11.463 -2.180 -3.587 1.00 0.00 O ATOM 404 CB ASN B 27 -9.616 0.233 -3.205 1.00 0.00 C ATOM 405 CG ASN B 27 -10.453 0.985 -4.224 1.00 0.00 C ATOM 406 OD1 ASN B 27 -11.677 0.852 -4.329 1.00 0.00 O ATOM 407 ND2 ASN B 27 -9.832 1.956 -4.857 1.00 0.00 N ATOM 0 H ASN B 27 -8.806 -0.485 -0.951 1.00 0.00 H new ATOM 0 HA ASN B 27 -11.454 -0.099 -2.097 1.00 0.00 H new ATOM 0 HB2 ASN B 27 -8.977 0.940 -2.675 1.00 0.00 H new ATOM 0 HB3 ASN B 27 -8.958 -0.463 -3.726 1.00 0.00 H new ATOM 0 HD21 ASN B 27 -10.361 2.605 -5.439 1.00 0.00 H new ATOM 0 HD22 ASN B 27 -8.821 2.060 -4.766 1.00 0.00 H new ATOM 414 N VAL B 28 -10.160 -2.943 -1.937 1.00 0.00 N ATOM 415 CA VAL B 28 -10.297 -4.359 -2.246 1.00 0.00 C ATOM 416 C VAL B 28 -11.005 -5.081 -1.099 1.00 0.00 C ATOM 417 O VAL B 28 -11.591 -6.140 -1.314 1.00 0.00 O ATOM 418 CB VAL B 28 -8.899 -4.942 -2.568 1.00 0.00 C ATOM 419 CG1 VAL B 28 -8.937 -6.435 -2.927 1.00 0.00 C ATOM 420 CG2 VAL B 28 -8.217 -4.211 -3.739 1.00 0.00 C ATOM 0 H VAL B 28 -9.609 -2.768 -1.097 1.00 0.00 H new ATOM 0 HA VAL B 28 -10.921 -4.504 -3.128 1.00 0.00 H new ATOM 0 HB VAL B 28 -8.332 -4.801 -1.648 1.00 0.00 H new ATOM 0 HG11 VAL B 28 -7.927 -6.783 -3.142 1.00 0.00 H new ATOM 0 HG12 VAL B 28 -9.345 -7.000 -2.089 1.00 0.00 H new ATOM 0 HG13 VAL B 28 -9.566 -6.582 -3.805 1.00 0.00 H new ATOM 0 HG21 VAL B 28 -7.240 -4.656 -3.926 1.00 0.00 H new ATOM 0 HG22 VAL B 28 -8.834 -4.301 -4.633 1.00 0.00 H new ATOM 0 HG23 VAL B 28 -8.094 -3.158 -3.488 1.00 0.00 H new ATOM 430 N VAL B 29 -11.114 -4.454 0.075 1.00 0.00 N ATOM 431 CA VAL B 29 -11.747 -5.092 1.227 1.00 0.00 C ATOM 432 C VAL B 29 -13.094 -4.466 1.524 1.00 0.00 C ATOM 433 O VAL B 29 -14.113 -5.161 1.506 1.00 0.00 O ATOM 434 CB VAL B 29 -10.754 -5.136 2.409 1.00 0.00 C ATOM 435 CG1 VAL B 29 -11.354 -5.776 3.667 1.00 0.00 C ATOM 436 CG2 VAL B 29 -9.485 -5.922 2.034 1.00 0.00 C ATOM 0 H VAL B 29 -10.773 -3.509 0.250 1.00 0.00 H new ATOM 0 HA VAL B 29 -11.984 -6.133 1.008 1.00 0.00 H new ATOM 0 HB VAL B 29 -10.512 -4.096 2.627 1.00 0.00 H new ATOM 0 HG11 VAL B 29 -10.610 -5.779 4.464 1.00 0.00 H new ATOM 0 HG12 VAL B 29 -12.225 -5.204 3.986 1.00 0.00 H new ATOM 0 HG13 VAL B 29 -11.654 -6.801 3.446 1.00 0.00 H new ATOM 0 HG21 VAL B 29 -8.802 -5.938 2.884 1.00 0.00 H new ATOM 0 HG22 VAL B 29 -9.755 -6.944 1.767 1.00 0.00 H new ATOM 0 HG23 VAL B 29 -8.997 -5.442 1.186 1.00 0.00 H new ATOM 446 N THR B 30 -13.148 -3.149 1.641 1.00 0.00 N ATOM 447 CA THR B 30 -14.416 -2.495 1.941 1.00 0.00 C ATOM 448 C THR B 30 -15.254 -2.328 0.671 1.00 0.00 C ATOM 449 O THR B 30 -16.482 -2.294 0.757 1.00 0.00 O ATOM 450 CB THR B 30 -14.236 -1.170 2.701 1.00 0.00 C ATOM 451 OG1 THR B 30 -12.888 -0.907 3.037 1.00 0.00 O ATOM 452 CG2 THR B 30 -15.023 -1.227 4.018 1.00 0.00 C ATOM 0 H THR B 30 -12.350 -2.522 1.536 1.00 0.00 H new ATOM 0 HA THR B 30 -14.966 -3.148 2.619 1.00 0.00 H new ATOM 0 HB THR B 30 -14.594 -0.383 2.037 1.00 0.00 H new ATOM 0 HG1 THR B 30 -12.385 -0.687 2.225 1.00 0.00 H new ATOM 0 HG21 THR B 30 -14.897 -0.289 4.558 1.00 0.00 H new ATOM 0 HG22 THR B 30 -16.080 -1.383 3.804 1.00 0.00 H new ATOM 0 HG23 THR B 30 -14.652 -2.050 4.629 1.00 0.00 H new ATOM 460 N ARG B 31 -14.655 -2.374 -0.528 1.00 0.00 N ATOM 461 CA ARG B 31 -15.420 -2.239 -1.772 1.00 0.00 C ATOM 462 C ARG B 31 -16.413 -3.384 -1.961 1.00 0.00 C ATOM 463 O ARG B 31 -17.487 -3.189 -2.528 1.00 0.00 O ATOM 464 CB ARG B 31 -14.438 -2.164 -2.950 1.00 0.00 C ATOM 465 CG ARG B 31 -15.088 -1.966 -4.330 1.00 0.00 C ATOM 466 CD ARG B 31 -14.006 -1.987 -5.415 1.00 0.00 C ATOM 467 NE ARG B 31 -14.561 -1.722 -6.748 1.00 0.00 N ATOM 468 CZ ARG B 31 -13.840 -1.451 -7.841 1.00 0.00 C ATOM 469 NH1 ARG B 31 -12.519 -1.577 -7.862 1.00 0.00 N ATOM 470 NH2 ARG B 31 -14.455 -1.012 -8.927 1.00 0.00 N ATOM 0 H ARG B 31 -13.652 -2.503 -0.660 1.00 0.00 H new ATOM 0 HA ARG B 31 -16.010 -1.324 -1.723 1.00 0.00 H new ATOM 0 HB2 ARG B 31 -13.743 -1.343 -2.772 1.00 0.00 H new ATOM 0 HB3 ARG B 31 -13.849 -3.081 -2.971 1.00 0.00 H new ATOM 0 HG2 ARG B 31 -15.819 -2.753 -4.515 1.00 0.00 H new ATOM 0 HG3 ARG B 31 -15.626 -1.019 -4.357 1.00 0.00 H new ATOM 0 HD2 ARG B 31 -13.246 -1.241 -5.184 1.00 0.00 H new ATOM 0 HD3 ARG B 31 -13.511 -2.958 -5.415 1.00 0.00 H new ATOM 0 HE ARG B 31 -15.576 -1.747 -6.848 1.00 0.00 H new ATOM 0 HH11 ARG B 31 -12.023 -1.889 -7.027 1.00 0.00 H new ATOM 0 HH12 ARG B 31 -12.000 -1.362 -8.713 1.00 0.00 H new ATOM 0 HH21 ARG B 31 -15.467 -0.884 -8.924 1.00 0.00 H new ATOM 0 HH22 ARG B 31 -13.917 -0.801 -9.768 1.00 0.00 H new ATOM 484 N HIS B 32 -16.113 -4.528 -1.362 1.00 0.00 N ATOM 485 CA HIS B 32 -16.920 -5.740 -1.406 1.00 0.00 C ATOM 486 C HIS B 32 -18.234 -5.614 -0.627 1.00 0.00 C ATOM 487 O HIS B 32 -19.151 -6.397 -0.873 1.00 0.00 O ATOM 488 CB HIS B 32 -16.071 -6.900 -0.873 1.00 0.00 C ATOM 489 CG HIS B 32 -15.030 -7.418 -1.837 1.00 0.00 C ATOM 490 ND1 HIS B 32 -14.288 -8.556 -1.642 1.00 0.00 N ATOM 491 CD2 HIS B 32 -14.717 -6.935 -3.081 1.00 0.00 C ATOM 492 CE1 HIS B 32 -13.539 -8.754 -2.737 1.00 0.00 C ATOM 493 NE2 HIS B 32 -13.764 -7.789 -3.643 1.00 0.00 N ATOM 0 H HIS B 32 -15.264 -4.642 -0.808 1.00 0.00 H new ATOM 0 HA HIS B 32 -17.212 -5.924 -2.440 1.00 0.00 H new ATOM 0 HB2 HIS B 32 -15.571 -6.576 0.040 1.00 0.00 H new ATOM 0 HB3 HIS B 32 -16.734 -7.721 -0.600 1.00 0.00 H new ATOM 0 HD2 HIS B 32 -15.133 -6.052 -3.544 1.00 0.00 H new ATOM 0 HE1 HIS B 32 -12.851 -9.575 -2.871 1.00 0.00 H new ATOM 0 HE2 HIS B 32 -13.326 -7.697 -4.560 1.00 0.00 H new ATOM 501 N ARG B 33 -18.370 -4.590 0.222 1.00 0.00 N ATOM 502 CA ARG B 33 -19.545 -4.331 1.055 1.00 0.00 C ATOM 503 C ARG B 33 -20.104 -2.932 0.832 1.00 0.00 C ATOM 504 O ARG B 33 -21.304 -2.784 0.626 1.00 0.00 O ATOM 505 CB ARG B 33 -19.192 -4.607 2.532 1.00 0.00 C ATOM 506 CG ARG B 33 -17.940 -3.862 3.032 1.00 0.00 C ATOM 507 CD ARG B 33 -17.455 -4.280 4.411 1.00 0.00 C ATOM 508 NE ARG B 33 -18.319 -3.826 5.505 1.00 0.00 N ATOM 509 CZ ARG B 33 -18.186 -4.256 6.765 1.00 0.00 C ATOM 510 NH1 ARG B 33 -17.218 -5.108 7.097 1.00 0.00 N ATOM 511 NH2 ARG B 33 -19.011 -3.805 7.697 1.00 0.00 N ATOM 0 H ARG B 33 -17.636 -3.894 0.351 1.00 0.00 H new ATOM 0 HA ARG B 33 -20.347 -5.010 0.764 1.00 0.00 H new ATOM 0 HB2 ARG B 33 -20.041 -4.326 3.155 1.00 0.00 H new ATOM 0 HB3 ARG B 33 -19.040 -5.678 2.664 1.00 0.00 H new ATOM 0 HG2 ARG B 33 -17.133 -4.017 2.316 1.00 0.00 H new ATOM 0 HG3 ARG B 33 -18.152 -2.793 3.046 1.00 0.00 H new ATOM 0 HD2 ARG B 33 -17.381 -5.367 4.446 1.00 0.00 H new ATOM 0 HD3 ARG B 33 -16.450 -3.887 4.567 1.00 0.00 H new ATOM 0 HE ARG B 33 -19.055 -3.152 5.296 1.00 0.00 H new ATOM 0 HH11 ARG B 33 -16.566 -5.441 6.387 1.00 0.00 H new ATOM 0 HH12 ARG B 33 -17.128 -5.427 8.062 1.00 0.00 H new ATOM 0 HH21 ARG B 33 -19.740 -3.135 7.452 1.00 0.00 H new ATOM 0 HH22 ARG B 33 -18.917 -4.127 8.660 1.00 0.00 H new ATOM 525 N TYR B 34 -19.251 -1.905 0.838 1.00 0.00 N ATOM 526 CA TYR B 34 -19.640 -0.516 0.646 1.00 0.00 C ATOM 527 C TYR B 34 -19.899 -0.232 -0.838 1.00 0.00 C ATOM 528 O TYR B 34 -20.527 0.757 -1.195 1.00 0.00 O ATOM 529 CB TYR B 34 -18.543 0.393 1.228 1.00 0.00 C ATOM 530 CG TYR B 34 -18.834 1.884 1.160 1.00 0.00 C ATOM 531 CD1 TYR B 34 -19.988 2.424 1.765 1.00 0.00 C ATOM 532 CD2 TYR B 34 -17.946 2.737 0.479 1.00 0.00 C ATOM 533 CE1 TYR B 34 -20.267 3.801 1.669 1.00 0.00 C ATOM 534 CE2 TYR B 34 -18.222 4.111 0.381 1.00 0.00 C ATOM 535 CZ TYR B 34 -19.384 4.654 0.972 1.00 0.00 C ATOM 536 OH TYR B 34 -19.679 5.978 0.831 1.00 0.00 O ATOM 0 H TYR B 34 -18.248 -2.025 0.980 1.00 0.00 H new ATOM 0 HA TYR B 34 -20.572 -0.311 1.172 1.00 0.00 H new ATOM 0 HB2 TYR B 34 -18.381 0.118 2.270 1.00 0.00 H new ATOM 0 HB3 TYR B 34 -17.611 0.196 0.698 1.00 0.00 H new ATOM 0 HD1 TYR B 34 -20.663 1.777 2.306 1.00 0.00 H new ATOM 0 HD2 TYR B 34 -17.050 2.334 0.030 1.00 0.00 H new ATOM 0 HE1 TYR B 34 -21.157 4.205 2.129 1.00 0.00 H new ATOM 0 HE2 TYR B 34 -17.540 4.758 -0.151 1.00 0.00 H new ATOM 0 HH TYR B 34 -18.965 6.420 0.326 1.00 0.00 H new