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=-0.046) USER MOD Single : B 23 GLN : amide:sc= -0.0518 K(o=-0.052,f=-0.73) 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= 0.366 X(o=0.37,f=0) USER MOD Single : B 30 THR OG1 : rot 66:sc= 0.168 USER MOD Single : B 32 HIS : no HD1:sc= -0.146 X(o=-0.15,f=-0.02) USER MOD Single : B 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 135 N VAL B 12 10.287 6.965 -6.116 1.00 0.00 N ATOM 136 CA VAL B 12 8.932 7.482 -5.994 1.00 0.00 C ATOM 137 C VAL B 12 7.942 6.309 -6.034 1.00 0.00 C ATOM 138 O VAL B 12 6.925 6.365 -5.347 1.00 0.00 O ATOM 139 CB VAL B 12 8.681 8.561 -7.068 1.00 0.00 C ATOM 140 CG1 VAL B 12 7.249 9.116 -7.011 1.00 0.00 C ATOM 141 CG2 VAL B 12 9.675 9.727 -6.907 1.00 0.00 C ATOM 0 HA VAL B 12 8.785 7.981 -5.036 1.00 0.00 H new ATOM 0 HB VAL B 12 8.824 8.078 -8.035 1.00 0.00 H new ATOM 0 HG11 VAL B 12 7.121 9.872 -7.786 1.00 0.00 H new ATOM 0 HG12 VAL B 12 6.538 8.306 -7.173 1.00 0.00 H new ATOM 0 HG13 VAL B 12 7.071 9.564 -6.034 1.00 0.00 H new ATOM 0 HG21 VAL B 12 9.482 10.478 -7.673 1.00 0.00 H new ATOM 0 HG22 VAL B 12 9.553 10.175 -5.921 1.00 0.00 H new ATOM 0 HG23 VAL B 12 10.694 9.354 -7.013 1.00 0.00 H new ATOM 151 N GLU B 13 8.248 5.217 -6.752 1.00 0.00 N ATOM 152 CA GLU B 13 7.346 4.067 -6.802 1.00 0.00 C ATOM 153 C GLU B 13 7.179 3.516 -5.383 1.00 0.00 C ATOM 154 O GLU B 13 6.058 3.197 -4.999 1.00 0.00 O ATOM 155 CB GLU B 13 7.855 2.987 -7.777 1.00 0.00 C ATOM 156 CG GLU B 13 6.811 1.875 -8.071 1.00 0.00 C ATOM 157 CD GLU B 13 7.126 0.462 -7.537 1.00 0.00 C ATOM 158 OE1 GLU B 13 8.311 0.136 -7.298 1.00 0.00 O ATOM 159 OE2 GLU B 13 6.222 -0.415 -7.604 1.00 0.00 O ATOM 0 H GLU B 13 9.103 5.111 -7.298 1.00 0.00 H new ATOM 0 HA GLU B 13 6.375 4.385 -7.182 1.00 0.00 H new ATOM 0 HB2 GLU B 13 8.142 3.462 -8.715 1.00 0.00 H new ATOM 0 HB3 GLU B 13 8.754 2.530 -7.363 1.00 0.00 H new ATOM 0 HG2 GLU B 13 5.854 2.189 -7.654 1.00 0.00 H new ATOM 0 HG3 GLU B 13 6.682 1.808 -9.151 1.00 0.00 H new ATOM 166 N ASP B 14 8.265 3.453 -4.602 1.00 0.00 N ATOM 167 CA ASP B 14 8.274 2.964 -3.225 1.00 0.00 C ATOM 168 C ASP B 14 7.586 3.925 -2.273 1.00 0.00 C ATOM 169 O ASP B 14 6.757 3.507 -1.474 1.00 0.00 O ATOM 170 CB ASP B 14 9.704 2.722 -2.730 1.00 0.00 C ATOM 171 CG ASP B 14 9.729 2.410 -1.233 1.00 0.00 C ATOM 172 OD1 ASP B 14 9.330 1.275 -0.885 1.00 0.00 O ATOM 173 OD2 ASP B 14 10.476 3.107 -0.506 1.00 0.00 O ATOM 0 H ASP B 14 9.186 3.750 -4.924 1.00 0.00 H new ATOM 0 HA ASP B 14 7.724 2.023 -3.234 1.00 0.00 H new ATOM 0 HB2 ASP B 14 10.147 1.894 -3.284 1.00 0.00 H new ATOM 0 HB3 ASP B 14 10.314 3.603 -2.930 1.00 0.00 H new ATOM 178 N LEU B 15 7.901 5.211 -2.373 1.00 0.00 N ATOM 179 CA LEU B 15 7.342 6.255 -1.533 1.00 0.00 C ATOM 180 C LEU B 15 5.819 6.276 -1.667 1.00 0.00 C ATOM 181 O LEU B 15 5.096 6.428 -0.677 1.00 0.00 O ATOM 182 CB LEU B 15 7.987 7.592 -1.929 1.00 0.00 C ATOM 183 CG LEU B 15 7.366 8.780 -1.186 1.00 0.00 C ATOM 184 CD1 LEU B 15 7.582 8.696 0.330 1.00 0.00 C ATOM 185 CD2 LEU B 15 7.917 10.100 -1.726 1.00 0.00 C ATOM 0 H LEU B 15 8.569 5.562 -3.059 1.00 0.00 H new ATOM 0 HA LEU B 15 7.560 6.067 -0.482 1.00 0.00 H new ATOM 0 HB2 LEU B 15 9.056 7.554 -1.719 1.00 0.00 H new ATOM 0 HB3 LEU B 15 7.878 7.741 -3.003 1.00 0.00 H new ATOM 0 HG LEU B 15 6.291 8.740 -1.364 1.00 0.00 H new ATOM 0 HD11 LEU B 15 7.124 9.560 0.811 1.00 0.00 H new ATOM 0 HD12 LEU B 15 7.125 7.783 0.713 1.00 0.00 H new ATOM 0 HD13 LEU B 15 8.650 8.685 0.545 1.00 0.00 H new ATOM 0 HD21 LEU B 15 7.464 10.931 -1.186 1.00 0.00 H new ATOM 0 HD22 LEU B 15 8.998 10.125 -1.591 1.00 0.00 H new ATOM 0 HD23 LEU B 15 7.682 10.186 -2.787 1.00 0.00 H new ATOM 197 N ILE B 16 5.322 6.195 -2.899 1.00 0.00 N ATOM 198 CA ILE B 16 3.896 6.189 -3.167 1.00 0.00 C ATOM 199 C ILE B 16 3.321 4.830 -2.754 1.00 0.00 C ATOM 200 O ILE B 16 2.303 4.797 -2.067 1.00 0.00 O ATOM 201 CB ILE B 16 3.643 6.592 -4.639 1.00 0.00 C ATOM 202 CG1 ILE B 16 4.109 8.038 -4.952 1.00 0.00 C ATOM 203 CG2 ILE B 16 2.161 6.438 -5.008 1.00 0.00 C ATOM 204 CD1 ILE B 16 3.606 9.139 -4.009 1.00 0.00 C ATOM 0 H ILE B 16 5.901 6.132 -3.736 1.00 0.00 H new ATOM 0 HA ILE B 16 3.365 6.933 -2.573 1.00 0.00 H new ATOM 0 HB ILE B 16 4.240 5.911 -5.246 1.00 0.00 H new ATOM 0 HG12 ILE B 16 5.199 8.054 -4.945 1.00 0.00 H new ATOM 0 HG13 ILE B 16 3.793 8.286 -5.965 1.00 0.00 H new ATOM 0 HG21 ILE B 16 2.013 6.728 -6.048 1.00 0.00 H new ATOM 0 HG22 ILE B 16 1.859 5.399 -4.875 1.00 0.00 H new ATOM 0 HG23 ILE B 16 1.557 7.077 -4.364 1.00 0.00 H new ATOM 0 HD11 ILE B 16 4.000 10.103 -4.332 1.00 0.00 H new ATOM 0 HD12 ILE B 16 2.517 9.167 -4.030 1.00 0.00 H new ATOM 0 HD13 ILE B 16 3.944 8.931 -2.994 1.00 0.00 H new ATOM 216 N ARG B 17 3.972 3.710 -3.086 1.00 0.00 N ATOM 217 CA ARG B 17 3.479 2.379 -2.730 1.00 0.00 C ATOM 218 C ARG B 17 3.357 2.209 -1.219 1.00 0.00 C ATOM 219 O ARG B 17 2.333 1.706 -0.767 1.00 0.00 O ATOM 220 CB ARG B 17 4.374 1.301 -3.344 1.00 0.00 C ATOM 221 CG ARG B 17 3.833 -0.107 -3.083 1.00 0.00 C ATOM 222 CD ARG B 17 4.741 -1.152 -3.740 1.00 0.00 C ATOM 223 NE ARG B 17 4.567 -1.205 -5.199 1.00 0.00 N ATOM 224 CZ ARG B 17 3.588 -1.848 -5.842 1.00 0.00 C ATOM 225 NH1 ARG B 17 2.616 -2.475 -5.182 1.00 0.00 N ATOM 226 NH2 ARG B 17 3.627 -1.864 -7.164 1.00 0.00 N ATOM 0 H ARG B 17 4.850 3.702 -3.606 1.00 0.00 H new ATOM 0 HA ARG B 17 2.476 2.268 -3.142 1.00 0.00 H new ATOM 0 HB2 ARG B 17 4.455 1.465 -4.418 1.00 0.00 H new ATOM 0 HB3 ARG B 17 5.379 1.386 -2.932 1.00 0.00 H new ATOM 0 HG2 ARG B 17 3.774 -0.289 -2.010 1.00 0.00 H new ATOM 0 HG3 ARG B 17 2.821 -0.195 -3.477 1.00 0.00 H new ATOM 0 HD2 ARG B 17 5.781 -0.923 -3.509 1.00 0.00 H new ATOM 0 HD3 ARG B 17 4.529 -2.133 -3.315 1.00 0.00 H new ATOM 0 HE ARG B 17 5.252 -0.709 -5.769 1.00 0.00 H new ATOM 0 HH11 ARG B 17 2.608 -2.472 -4.162 1.00 0.00 H new ATOM 0 HH12 ARG B 17 1.880 -2.959 -5.696 1.00 0.00 H new ATOM 0 HH21 ARG B 17 4.387 -1.396 -7.658 1.00 0.00 H new ATOM 0 HH22 ARG B 17 2.897 -2.345 -7.690 1.00 0.00 H new ATOM 240 N PHE B 18 4.290 2.754 -0.436 1.00 0.00 N ATOM 241 CA PHE B 18 4.284 2.662 1.021 1.00 0.00 C ATOM 242 C PHE B 18 3.120 3.443 1.665 1.00 0.00 C ATOM 243 O PHE B 18 3.009 3.498 2.891 1.00 0.00 O ATOM 244 CB PHE B 18 5.662 3.043 1.591 1.00 0.00 C ATOM 245 CG PHE B 18 5.891 2.546 3.009 1.00 0.00 C ATOM 246 CD1 PHE B 18 6.166 1.185 3.245 1.00 0.00 C ATOM 247 CD2 PHE B 18 5.766 3.422 4.101 1.00 0.00 C ATOM 248 CE1 PHE B 18 6.302 0.709 4.561 1.00 0.00 C ATOM 249 CE2 PHE B 18 5.895 2.947 5.415 1.00 0.00 C ATOM 250 CZ PHE B 18 6.166 1.590 5.646 1.00 0.00 C ATOM 0 H PHE B 18 5.083 3.280 -0.805 1.00 0.00 H new ATOM 0 HA PHE B 18 4.100 1.622 1.289 1.00 0.00 H new ATOM 0 HB2 PHE B 18 6.439 2.638 0.943 1.00 0.00 H new ATOM 0 HB3 PHE B 18 5.766 4.128 1.574 1.00 0.00 H new ATOM 0 HD1 PHE B 18 6.273 0.505 2.413 1.00 0.00 H new ATOM 0 HD2 PHE B 18 5.569 4.470 3.927 1.00 0.00 H new ATOM 0 HE1 PHE B 18 6.511 -0.336 4.738 1.00 0.00 H new ATOM 0 HE2 PHE B 18 5.786 3.626 6.248 1.00 0.00 H new ATOM 0 HZ PHE B 18 6.270 1.224 6.657 1.00 0.00 H new ATOM 260 N TYR B 19 2.246 4.065 0.872 1.00 0.00 N ATOM 261 CA TYR B 19 1.070 4.814 1.305 1.00 0.00 C ATOM 262 C TYR B 19 -0.165 4.236 0.600 1.00 0.00 C ATOM 263 O TYR B 19 -1.240 4.092 1.186 1.00 0.00 O ATOM 264 CB TYR B 19 1.264 6.301 0.997 1.00 0.00 C ATOM 265 CG TYR B 19 0.577 7.206 2.004 1.00 0.00 C ATOM 266 CD1 TYR B 19 -0.826 7.210 2.106 1.00 0.00 C ATOM 267 CD2 TYR B 19 1.337 8.012 2.874 1.00 0.00 C ATOM 268 CE1 TYR B 19 -1.464 7.984 3.085 1.00 0.00 C ATOM 269 CE2 TYR B 19 0.707 8.779 3.869 1.00 0.00 C ATOM 270 CZ TYR B 19 -0.700 8.759 3.980 1.00 0.00 C ATOM 271 OH TYR B 19 -1.335 9.451 4.961 1.00 0.00 O ATOM 0 H TYR B 19 2.347 4.058 -0.143 1.00 0.00 H new ATOM 0 HA TYR B 19 0.926 4.722 2.382 1.00 0.00 H new ATOM 0 HB2 TYR B 19 2.330 6.528 0.980 1.00 0.00 H new ATOM 0 HB3 TYR B 19 0.877 6.514 0.001 1.00 0.00 H new ATOM 0 HD1 TYR B 19 -1.415 6.613 1.426 1.00 0.00 H new ATOM 0 HD2 TYR B 19 2.412 8.041 2.776 1.00 0.00 H new ATOM 0 HE1 TYR B 19 -2.542 7.986 3.153 1.00 0.00 H new ATOM 0 HE2 TYR B 19 1.296 9.381 4.545 1.00 0.00 H new ATOM 0 HH TYR B 19 -0.675 9.937 5.499 1.00 0.00 H new ATOM 281 N ASN B 20 0.005 3.871 -0.672 1.00 0.00 N ATOM 282 CA ASN B 20 -1.028 3.286 -1.512 1.00 0.00 C ATOM 283 C ASN B 20 -1.393 1.879 -1.033 1.00 0.00 C ATOM 284 O ASN B 20 -2.519 1.458 -1.267 1.00 0.00 O ATOM 285 CB ASN B 20 -0.569 3.219 -2.974 1.00 0.00 C ATOM 286 CG ASN B 20 -0.851 4.493 -3.765 1.00 0.00 C ATOM 287 OD1 ASN B 20 -0.678 5.612 -3.282 1.00 0.00 O ATOM 288 ND2 ASN B 20 -1.206 4.335 -5.032 1.00 0.00 N ATOM 0 H ASN B 20 0.896 3.980 -1.156 1.00 0.00 H new ATOM 0 HA ASN B 20 -1.908 3.926 -1.441 1.00 0.00 H new ATOM 0 HB2 ASN B 20 0.501 3.015 -3.000 1.00 0.00 H new ATOM 0 HB3 ASN B 20 -1.065 2.381 -3.463 1.00 0.00 H new ATOM 0 HD21 ASN B 20 -1.342 5.151 -5.629 1.00 0.00 H new ATOM 0 HD22 ASN B 20 -1.344 3.398 -5.410 1.00 0.00 H new ATOM 295 N ASP B 21 -0.499 1.151 -0.356 1.00 0.00 N ATOM 296 CA ASP B 21 -0.770 -0.199 0.155 1.00 0.00 C ATOM 297 C ASP B 21 -1.912 -0.117 1.178 1.00 0.00 C ATOM 298 O ASP B 21 -2.909 -0.835 1.058 1.00 0.00 O ATOM 299 CB ASP B 21 0.523 -0.794 0.728 1.00 0.00 C ATOM 300 CG ASP B 21 0.408 -2.239 1.207 1.00 0.00 C ATOM 301 OD1 ASP B 21 -0.555 -2.592 1.918 1.00 0.00 O ATOM 302 OD2 ASP B 21 1.428 -2.963 1.072 1.00 0.00 O ATOM 0 H ASP B 21 0.442 1.484 -0.145 1.00 0.00 H new ATOM 0 HA ASP B 21 -1.095 -0.871 -0.639 1.00 0.00 H new ATOM 0 HB2 ASP B 21 1.300 -0.740 -0.035 1.00 0.00 H new ATOM 0 HB3 ASP B 21 0.852 -0.175 1.563 1.00 0.00 H new ATOM 307 N LEU B 22 -1.869 0.885 2.068 1.00 0.00 N ATOM 308 CA LEU B 22 -2.911 1.110 3.071 1.00 0.00 C ATOM 309 C LEU B 22 -4.225 1.401 2.350 1.00 0.00 C ATOM 310 O LEU B 22 -5.286 0.976 2.814 1.00 0.00 O ATOM 311 CB LEU B 22 -2.536 2.267 4.012 1.00 0.00 C ATOM 312 CG LEU B 22 -1.590 1.834 5.146 1.00 0.00 C ATOM 313 CD1 LEU B 22 -0.991 3.070 5.821 1.00 0.00 C ATOM 314 CD2 LEU B 22 -2.321 0.992 6.196 1.00 0.00 C ATOM 0 H LEU B 22 -1.107 1.562 2.110 1.00 0.00 H new ATOM 0 HA LEU B 22 -3.019 0.218 3.688 1.00 0.00 H new ATOM 0 HB2 LEU B 22 -2.062 3.060 3.434 1.00 0.00 H new ATOM 0 HB3 LEU B 22 -3.445 2.686 4.444 1.00 0.00 H new ATOM 0 HG LEU B 22 -0.800 1.226 4.706 1.00 0.00 H new ATOM 0 HD11 LEU B 22 -0.322 2.758 6.623 1.00 0.00 H new ATOM 0 HD12 LEU B 22 -0.432 3.650 5.087 1.00 0.00 H new ATOM 0 HD13 LEU B 22 -1.792 3.683 6.234 1.00 0.00 H new ATOM 0 HD21 LEU B 22 -1.623 0.704 6.982 1.00 0.00 H new ATOM 0 HD22 LEU B 22 -3.134 1.575 6.629 1.00 0.00 H new ATOM 0 HD23 LEU B 22 -2.728 0.097 5.726 1.00 0.00 H new ATOM 326 N GLN B 23 -4.171 2.156 1.246 1.00 0.00 N ATOM 327 CA GLN B 23 -5.359 2.462 0.468 1.00 0.00 C ATOM 328 C GLN B 23 -5.864 1.192 -0.218 1.00 0.00 C ATOM 329 O GLN B 23 -7.072 1.045 -0.366 1.00 0.00 O ATOM 330 CB GLN B 23 -5.106 3.502 -0.628 1.00 0.00 C ATOM 331 CG GLN B 23 -4.820 4.929 -0.152 1.00 0.00 C ATOM 332 CD GLN B 23 -4.965 5.926 -1.306 1.00 0.00 C ATOM 333 OE1 GLN B 23 -5.869 5.813 -2.130 1.00 0.00 O ATOM 334 NE2 GLN B 23 -4.062 6.872 -1.472 1.00 0.00 N ATOM 0 H GLN B 23 -3.311 2.563 0.878 1.00 0.00 H new ATOM 0 HA GLN B 23 -6.088 2.867 1.170 1.00 0.00 H new ATOM 0 HB2 GLN B 23 -4.262 3.166 -1.231 1.00 0.00 H new ATOM 0 HB3 GLN B 23 -5.976 3.527 -1.284 1.00 0.00 H new ATOM 0 HG2 GLN B 23 -5.507 5.194 0.652 1.00 0.00 H new ATOM 0 HG3 GLN B 23 -3.812 4.985 0.259 1.00 0.00 H new ATOM 0 HE21 GLN B 23 -3.305 6.979 -0.797 1.00 0.00 H new ATOM 0 HE22 GLN B 23 -4.120 7.497 -2.276 1.00 0.00 H new ATOM 343 N GLN B 24 -4.981 0.288 -0.656 1.00 0.00 N ATOM 344 CA GLN B 24 -5.321 -0.961 -1.329 1.00 0.00 C ATOM 345 C GLN B 24 -6.225 -1.786 -0.412 1.00 0.00 C ATOM 346 O GLN B 24 -7.275 -2.266 -0.843 1.00 0.00 O ATOM 347 CB GLN B 24 -4.039 -1.704 -1.759 1.00 0.00 C ATOM 348 CG GLN B 24 -4.233 -2.658 -2.948 1.00 0.00 C ATOM 349 CD GLN B 24 -2.929 -3.382 -3.296 1.00 0.00 C ATOM 350 OE1 GLN B 24 -2.463 -4.223 -2.536 1.00 0.00 O ATOM 351 NE2 GLN B 24 -2.280 -3.049 -4.403 1.00 0.00 N ATOM 0 H GLN B 24 -3.975 0.415 -0.545 1.00 0.00 H new ATOM 0 HA GLN B 24 -5.876 -0.767 -2.247 1.00 0.00 H new ATOM 0 HB2 GLN B 24 -3.276 -0.970 -2.018 1.00 0.00 H new ATOM 0 HB3 GLN B 24 -3.660 -2.272 -0.910 1.00 0.00 H new ATOM 0 HG2 GLN B 24 -5.005 -3.389 -2.709 1.00 0.00 H new ATOM 0 HG3 GLN B 24 -4.583 -2.097 -3.815 1.00 0.00 H new ATOM 0 HE21 GLN B 24 -2.672 -2.349 -5.033 1.00 0.00 H new ATOM 0 HE22 GLN B 24 -1.389 -3.493 -4.625 1.00 0.00 H new ATOM 360 N TYR B 25 -5.896 -1.829 0.879 1.00 0.00 N ATOM 361 CA TYR B 25 -6.643 -2.535 1.921 1.00 0.00 C ATOM 362 C TYR B 25 -7.995 -1.863 2.218 1.00 0.00 C ATOM 363 O TYR B 25 -8.857 -2.454 2.861 1.00 0.00 O ATOM 364 CB TYR B 25 -5.756 -2.611 3.172 1.00 0.00 C ATOM 365 CG TYR B 25 -6.246 -3.560 4.246 1.00 0.00 C ATOM 366 CD1 TYR B 25 -5.957 -4.934 4.150 1.00 0.00 C ATOM 367 CD2 TYR B 25 -6.978 -3.074 5.347 1.00 0.00 C ATOM 368 CE1 TYR B 25 -6.399 -5.815 5.150 1.00 0.00 C ATOM 369 CE2 TYR B 25 -7.425 -3.953 6.348 1.00 0.00 C ATOM 370 CZ TYR B 25 -7.132 -5.330 6.252 1.00 0.00 C ATOM 371 OH TYR B 25 -7.574 -6.208 7.190 1.00 0.00 O ATOM 0 H TYR B 25 -5.069 -1.354 1.242 1.00 0.00 H new ATOM 0 HA TYR B 25 -6.885 -3.541 1.579 1.00 0.00 H new ATOM 0 HB2 TYR B 25 -4.753 -2.914 2.870 1.00 0.00 H new ATOM 0 HB3 TYR B 25 -5.672 -1.612 3.601 1.00 0.00 H new ATOM 0 HD1 TYR B 25 -5.396 -5.311 3.308 1.00 0.00 H new ATOM 0 HD2 TYR B 25 -7.197 -2.019 5.422 1.00 0.00 H new ATOM 0 HE1 TYR B 25 -6.176 -6.869 5.074 1.00 0.00 H new ATOM 0 HE2 TYR B 25 -7.991 -3.576 7.187 1.00 0.00 H new ATOM 0 HH TYR B 25 -8.062 -5.723 7.888 1.00 0.00 H new ATOM 381 N LEU B 26 -8.247 -0.674 1.669 1.00 0.00 N ATOM 382 CA LEU B 26 -9.479 0.098 1.830 1.00 0.00 C ATOM 383 C LEU B 26 -10.215 0.256 0.509 1.00 0.00 C ATOM 384 O LEU B 26 -11.325 0.786 0.486 1.00 0.00 O ATOM 385 CB LEU B 26 -9.157 1.482 2.405 1.00 0.00 C ATOM 386 CG LEU B 26 -8.743 1.447 3.875 1.00 0.00 C ATOM 387 CD1 LEU B 26 -8.146 2.807 4.261 1.00 0.00 C ATOM 388 CD2 LEU B 26 -9.934 1.137 4.794 1.00 0.00 C ATOM 0 H LEU B 26 -7.567 -0.202 1.073 1.00 0.00 H new ATOM 0 HA LEU B 26 -10.126 -0.447 2.517 1.00 0.00 H new ATOM 0 HB2 LEU B 26 -8.355 1.933 1.820 1.00 0.00 H new ATOM 0 HB3 LEU B 26 -10.031 2.125 2.296 1.00 0.00 H new ATOM 0 HG LEU B 26 -8.006 0.654 4.001 1.00 0.00 H new ATOM 0 HD11 LEU B 26 -7.848 2.789 5.309 1.00 0.00 H new ATOM 0 HD12 LEU B 26 -7.274 3.011 3.640 1.00 0.00 H new ATOM 0 HD13 LEU B 26 -8.891 3.588 4.109 1.00 0.00 H new ATOM 0 HD21 LEU B 26 -9.599 1.121 5.831 1.00 0.00 H new ATOM 0 HD22 LEU B 26 -10.698 1.905 4.671 1.00 0.00 H new ATOM 0 HD23 LEU B 26 -10.352 0.165 4.533 1.00 0.00 H new ATOM 400 N ASN B 27 -9.621 -0.223 -0.582 1.00 0.00 N ATOM 401 CA ASN B 27 -10.143 -0.172 -1.931 1.00 0.00 C ATOM 402 C ASN B 27 -10.513 -1.536 -2.484 1.00 0.00 C ATOM 403 O ASN B 27 -11.250 -1.612 -3.462 1.00 0.00 O ATOM 404 CB ASN B 27 -9.077 0.454 -2.838 1.00 0.00 C ATOM 405 CG ASN B 27 -9.243 1.941 -3.104 1.00 0.00 C ATOM 406 OD1 ASN B 27 -9.805 2.345 -4.116 1.00 0.00 O ATOM 407 ND2 ASN B 27 -8.578 2.777 -2.331 1.00 0.00 N ATOM 0 H ASN B 27 -8.711 -0.682 -0.537 1.00 0.00 H new ATOM 0 HA ASN B 27 -11.058 0.420 -1.904 1.00 0.00 H new ATOM 0 HB2 ASN B 27 -8.098 0.289 -2.388 1.00 0.00 H new ATOM 0 HB3 ASN B 27 -9.081 -0.072 -3.793 1.00 0.00 H new ATOM 0 HD21 ASN B 27 -8.529 3.767 -2.574 1.00 0.00 H new ATOM 0 HD22 ASN B 27 -8.113 2.434 -1.491 1.00 0.00 H new ATOM 414 N VAL B 28 -10.056 -2.605 -1.842 1.00 0.00 N ATOM 415 CA VAL B 28 -10.326 -3.972 -2.259 1.00 0.00 C ATOM 416 C VAL B 28 -11.176 -4.687 -1.212 1.00 0.00 C ATOM 417 O VAL B 28 -11.775 -5.718 -1.523 1.00 0.00 O ATOM 418 CB VAL B 28 -8.969 -4.667 -2.505 1.00 0.00 C ATOM 419 CG1 VAL B 28 -9.048 -6.179 -2.769 1.00 0.00 C ATOM 420 CG2 VAL B 28 -8.283 -4.001 -3.707 1.00 0.00 C ATOM 0 H VAL B 28 -9.478 -2.543 -1.004 1.00 0.00 H new ATOM 0 HA VAL B 28 -10.903 -3.996 -3.184 1.00 0.00 H new ATOM 0 HB VAL B 28 -8.406 -4.550 -1.579 1.00 0.00 H new ATOM 0 HG11 VAL B 28 -8.045 -6.573 -2.929 1.00 0.00 H new ATOM 0 HG12 VAL B 28 -9.500 -6.675 -1.910 1.00 0.00 H new ATOM 0 HG13 VAL B 28 -9.656 -6.362 -3.655 1.00 0.00 H new ATOM 0 HG21 VAL B 28 -7.323 -4.483 -3.891 1.00 0.00 H new ATOM 0 HG22 VAL B 28 -8.915 -4.103 -4.589 1.00 0.00 H new ATOM 0 HG23 VAL B 28 -8.123 -2.944 -3.495 1.00 0.00 H new ATOM 430 N VAL B 29 -11.257 -4.153 0.009 1.00 0.00 N ATOM 431 CA VAL B 29 -12.015 -4.814 1.068 1.00 0.00 C ATOM 432 C VAL B 29 -13.502 -4.534 0.918 1.00 0.00 C ATOM 433 O VAL B 29 -14.295 -5.439 0.646 1.00 0.00 O ATOM 434 CB VAL B 29 -11.393 -4.488 2.445 1.00 0.00 C ATOM 435 CG1 VAL B 29 -12.291 -4.876 3.628 1.00 0.00 C ATOM 436 CG2 VAL B 29 -10.064 -5.251 2.590 1.00 0.00 C ATOM 0 H VAL B 29 -10.813 -3.277 0.284 1.00 0.00 H new ATOM 0 HA VAL B 29 -11.943 -5.898 0.982 1.00 0.00 H new ATOM 0 HB VAL B 29 -11.253 -3.407 2.474 1.00 0.00 H new ATOM 0 HG11 VAL B 29 -11.793 -4.619 4.563 1.00 0.00 H new ATOM 0 HG12 VAL B 29 -13.236 -4.336 3.560 1.00 0.00 H new ATOM 0 HG13 VAL B 29 -12.483 -5.949 3.602 1.00 0.00 H new ATOM 0 HG21 VAL B 29 -9.619 -5.026 3.559 1.00 0.00 H new ATOM 0 HG22 VAL B 29 -10.250 -6.323 2.516 1.00 0.00 H new ATOM 0 HG23 VAL B 29 -9.381 -4.946 1.798 1.00 0.00 H new ATOM 446 N THR B 30 -13.882 -3.277 1.048 1.00 0.00 N ATOM 447 CA THR B 30 -15.258 -2.831 0.945 1.00 0.00 C ATOM 448 C THR B 30 -15.842 -3.013 -0.458 1.00 0.00 C ATOM 449 O THR B 30 -16.985 -3.456 -0.564 1.00 0.00 O ATOM 450 CB THR B 30 -15.386 -1.403 1.512 1.00 0.00 C ATOM 451 OG1 THR B 30 -14.134 -0.724 1.520 1.00 0.00 O ATOM 452 CG2 THR B 30 -15.881 -1.481 2.953 1.00 0.00 C ATOM 0 H THR B 30 -13.225 -2.519 1.233 1.00 0.00 H new ATOM 0 HA THR B 30 -15.883 -3.476 1.562 1.00 0.00 H new ATOM 0 HB THR B 30 -16.082 -0.856 0.876 1.00 0.00 H new ATOM 0 HG1 THR B 30 -13.836 -0.576 0.598 1.00 0.00 H new ATOM 0 HG21 THR B 30 -15.974 -0.474 3.361 1.00 0.00 H new ATOM 0 HG22 THR B 30 -16.853 -1.974 2.978 1.00 0.00 H new ATOM 0 HG23 THR B 30 -15.170 -2.051 3.552 1.00 0.00 H new ATOM 460 N ARG B 31 -15.053 -2.900 -1.533 1.00 0.00 N ATOM 461 CA ARG B 31 -15.568 -3.085 -2.896 1.00 0.00 C ATOM 462 C ARG B 31 -16.015 -4.522 -3.169 1.00 0.00 C ATOM 463 O ARG B 31 -16.778 -4.733 -4.107 1.00 0.00 O ATOM 464 CB ARG B 31 -14.574 -2.600 -3.966 1.00 0.00 C ATOM 465 CG ARG B 31 -14.665 -1.096 -4.257 1.00 0.00 C ATOM 466 CD ARG B 31 -13.861 -0.705 -5.508 1.00 0.00 C ATOM 467 NE ARG B 31 -14.469 -1.187 -6.767 1.00 0.00 N ATOM 468 CZ ARG B 31 -15.389 -0.560 -7.520 1.00 0.00 C ATOM 469 NH1 ARG B 31 -15.991 0.550 -7.114 1.00 0.00 N ATOM 470 NH2 ARG B 31 -15.724 -1.050 -8.707 1.00 0.00 N ATOM 0 H ARG B 31 -14.058 -2.682 -1.486 1.00 0.00 H new ATOM 0 HA ARG B 31 -16.456 -2.457 -2.964 1.00 0.00 H new ATOM 0 HB2 ARG B 31 -13.561 -2.838 -3.642 1.00 0.00 H new ATOM 0 HB3 ARG B 31 -14.751 -3.151 -4.890 1.00 0.00 H new ATOM 0 HG2 ARG B 31 -15.709 -0.815 -4.394 1.00 0.00 H new ATOM 0 HG3 ARG B 31 -14.295 -0.537 -3.398 1.00 0.00 H new ATOM 0 HD2 ARG B 31 -13.770 0.380 -5.549 1.00 0.00 H new ATOM 0 HD3 ARG B 31 -12.851 -1.107 -5.423 1.00 0.00 H new ATOM 0 HE ARG B 31 -14.155 -2.098 -7.102 1.00 0.00 H new ATOM 0 HH11 ARG B 31 -15.760 0.953 -6.206 1.00 0.00 H new ATOM 0 HH12 ARG B 31 -16.685 1.001 -7.710 1.00 0.00 H new ATOM 0 HH21 ARG B 31 -15.283 -1.904 -9.049 1.00 0.00 H new ATOM 0 HH22 ARG B 31 -16.422 -0.573 -9.277 1.00 0.00 H new ATOM 484 N HIS B 32 -15.592 -5.492 -2.360 1.00 0.00 N ATOM 485 CA HIS B 32 -15.955 -6.903 -2.469 1.00 0.00 C ATOM 486 C HIS B 32 -17.002 -7.274 -1.404 1.00 0.00 C ATOM 487 O HIS B 32 -17.309 -8.451 -1.212 1.00 0.00 O ATOM 488 CB HIS B 32 -14.696 -7.781 -2.367 1.00 0.00 C ATOM 489 CG HIS B 32 -13.879 -7.897 -3.635 1.00 0.00 C ATOM 490 ND1 HIS B 32 -12.544 -8.224 -3.678 1.00 0.00 N ATOM 491 CD2 HIS B 32 -14.290 -7.705 -4.931 1.00 0.00 C ATOM 492 CE1 HIS B 32 -12.148 -8.228 -4.958 1.00 0.00 C ATOM 493 NE2 HIS B 32 -13.176 -7.898 -5.760 1.00 0.00 N ATOM 0 H HIS B 32 -14.962 -5.308 -1.579 1.00 0.00 H new ATOM 0 HA HIS B 32 -16.407 -7.083 -3.444 1.00 0.00 H new ATOM 0 HB2 HIS B 32 -14.058 -7.380 -1.579 1.00 0.00 H new ATOM 0 HB3 HIS B 32 -14.996 -8.782 -2.056 1.00 0.00 H new ATOM 0 HD2 HIS B 32 -15.289 -7.452 -5.253 1.00 0.00 H new ATOM 0 HE1 HIS B 32 -11.149 -8.462 -5.296 1.00 0.00 H new ATOM 0 HE2 HIS B 32 -13.150 -7.806 -6.776 1.00 0.00 H new ATOM 501 N ARG B 33 -17.518 -6.291 -0.659 1.00 0.00 N ATOM 502 CA ARG B 33 -18.511 -6.458 0.394 1.00 0.00 C ATOM 503 C ARG B 33 -19.621 -5.446 0.118 1.00 0.00 C ATOM 504 O ARG B 33 -20.520 -5.746 -0.670 1.00 0.00 O ATOM 505 CB ARG B 33 -17.842 -6.324 1.781 1.00 0.00 C ATOM 506 CG ARG B 33 -16.701 -7.314 2.080 1.00 0.00 C ATOM 507 CD ARG B 33 -17.169 -8.711 2.492 1.00 0.00 C ATOM 508 NE ARG B 33 -17.801 -9.462 1.396 1.00 0.00 N ATOM 509 CZ ARG B 33 -18.738 -10.406 1.532 1.00 0.00 C ATOM 510 NH1 ARG B 33 -19.353 -10.587 2.697 1.00 0.00 N ATOM 511 NH2 ARG B 33 -19.032 -11.188 0.501 1.00 0.00 N ATOM 0 H ARG B 33 -17.240 -5.318 -0.783 1.00 0.00 H new ATOM 0 HA ARG B 33 -18.957 -7.453 0.401 1.00 0.00 H new ATOM 0 HB2 ARG B 33 -17.452 -5.311 1.877 1.00 0.00 H new ATOM 0 HB3 ARG B 33 -18.610 -6.444 2.545 1.00 0.00 H new ATOM 0 HG2 ARG B 33 -16.071 -7.401 1.195 1.00 0.00 H new ATOM 0 HG3 ARG B 33 -16.079 -6.903 2.875 1.00 0.00 H new ATOM 0 HD2 ARG B 33 -16.315 -9.277 2.865 1.00 0.00 H new ATOM 0 HD3 ARG B 33 -17.877 -8.621 3.316 1.00 0.00 H new ATOM 0 HE ARG B 33 -17.497 -9.243 0.447 1.00 0.00 H new ATOM 0 HH11 ARG B 33 -19.111 -10.003 3.497 1.00 0.00 H new ATOM 0 HH12 ARG B 33 -20.066 -11.310 2.790 1.00 0.00 H new ATOM 0 HH21 ARG B 33 -18.544 -11.066 -0.387 1.00 0.00 H new ATOM 0 HH22 ARG B 33 -19.746 -11.911 0.596 1.00 0.00 H new ATOM 525 N TYR B 34 -19.502 -4.230 0.656 1.00 0.00 N ATOM 526 CA TYR B 34 -20.454 -3.138 0.487 1.00 0.00 C ATOM 527 C TYR B 34 -20.569 -2.747 -0.984 1.00 0.00 C ATOM 528 O TYR B 34 -21.619 -2.310 -1.442 1.00 0.00 O ATOM 529 CB TYR B 34 -19.956 -1.936 1.302 1.00 0.00 C ATOM 530 CG TYR B 34 -20.890 -0.738 1.402 1.00 0.00 C ATOM 531 CD1 TYR B 34 -22.219 -0.892 1.841 1.00 0.00 C ATOM 532 CD2 TYR B 34 -20.404 0.557 1.137 1.00 0.00 C ATOM 533 CE1 TYR B 34 -23.018 0.235 2.097 1.00 0.00 C ATOM 534 CE2 TYR B 34 -21.199 1.690 1.385 1.00 0.00 C ATOM 535 CZ TYR B 34 -22.498 1.532 1.912 1.00 0.00 C ATOM 536 OH TYR B 34 -23.209 2.608 2.340 1.00 0.00 O ATOM 0 H TYR B 34 -18.709 -3.973 1.243 1.00 0.00 H new ATOM 0 HA TYR B 34 -21.438 -3.455 0.833 1.00 0.00 H new ATOM 0 HB2 TYR B 34 -19.735 -2.279 2.313 1.00 0.00 H new ATOM 0 HB3 TYR B 34 -19.015 -1.598 0.868 1.00 0.00 H new ATOM 0 HD1 TYR B 34 -22.627 -1.882 1.982 1.00 0.00 H new ATOM 0 HD2 TYR B 34 -19.408 0.681 0.738 1.00 0.00 H new ATOM 0 HE1 TYR B 34 -24.035 0.107 2.437 1.00 0.00 H new ATOM 0 HE2 TYR B 34 -20.817 2.677 1.173 1.00 0.00 H new ATOM 0 HH TYR B 34 -22.713 3.429 2.139 1.00 0.00 H new