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 X(o=0,f=-0.03) USER MOD Single : B 24 GLN : amide:sc= -0.0382 X(o=-0.038,f=0) USER MOD Single : B 25 TYR OH : rot 180:sc= 0 USER MOD Single : B 27 ASN : amide:sc= 0.00646 X(o=0.0065,f=0) USER MOD Single : B 30 THR OG1 : rot 180:sc= 0.0614 USER MOD Single : B 32 HIS : no HD1:sc= -0.0355 X(o=-0.036,f=0) USER MOD Single : B 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 135 N VAL B 12 11.458 7.818 -1.984 1.00 0.00 N ATOM 136 CA VAL B 12 10.730 8.554 -3.010 1.00 0.00 C ATOM 137 C VAL B 12 9.707 7.611 -3.641 1.00 0.00 C ATOM 138 O VAL B 12 8.512 7.767 -3.396 1.00 0.00 O ATOM 139 CB VAL B 12 11.737 9.223 -3.974 1.00 0.00 C ATOM 140 CG1 VAL B 12 11.102 9.699 -5.284 1.00 0.00 C ATOM 141 CG2 VAL B 12 12.434 10.409 -3.287 1.00 0.00 C ATOM 0 HA VAL B 12 10.150 9.385 -2.609 1.00 0.00 H new ATOM 0 HB VAL B 12 12.464 8.452 -4.229 1.00 0.00 H new ATOM 0 HG11 VAL B 12 11.865 10.158 -5.912 1.00 0.00 H new ATOM 0 HG12 VAL B 12 10.665 8.848 -5.807 1.00 0.00 H new ATOM 0 HG13 VAL B 12 10.323 10.430 -5.066 1.00 0.00 H new ATOM 0 HG21 VAL B 12 13.139 10.868 -3.980 1.00 0.00 H new ATOM 0 HG22 VAL B 12 11.688 11.145 -2.987 1.00 0.00 H new ATOM 0 HG23 VAL B 12 12.969 10.056 -2.406 1.00 0.00 H new ATOM 151 N GLU B 13 10.125 6.599 -4.401 1.00 0.00 N ATOM 152 CA GLU B 13 9.174 5.673 -5.015 1.00 0.00 C ATOM 153 C GLU B 13 8.606 4.733 -3.962 1.00 0.00 C ATOM 154 O GLU B 13 7.390 4.569 -3.891 1.00 0.00 O ATOM 155 CB GLU B 13 9.833 4.890 -6.161 1.00 0.00 C ATOM 156 CG GLU B 13 9.895 5.721 -7.452 1.00 0.00 C ATOM 157 CD GLU B 13 8.501 5.950 -8.042 1.00 0.00 C ATOM 158 OE1 GLU B 13 7.891 4.969 -8.539 1.00 0.00 O ATOM 159 OE2 GLU B 13 7.935 7.035 -7.761 1.00 0.00 O ATOM 0 H GLU B 13 11.105 6.401 -4.605 1.00 0.00 H new ATOM 0 HA GLU B 13 8.352 6.248 -5.441 1.00 0.00 H new ATOM 0 HB2 GLU B 13 10.841 4.595 -5.869 1.00 0.00 H new ATOM 0 HB3 GLU B 13 9.273 3.973 -6.345 1.00 0.00 H new ATOM 0 HG2 GLU B 13 10.365 6.682 -7.245 1.00 0.00 H new ATOM 0 HG3 GLU B 13 10.521 5.211 -8.184 1.00 0.00 H new ATOM 166 N ASP B 14 9.455 4.220 -3.065 1.00 0.00 N ATOM 167 CA ASP B 14 9.001 3.303 -2.019 1.00 0.00 C ATOM 168 C ASP B 14 8.004 3.979 -1.069 1.00 0.00 C ATOM 169 O ASP B 14 7.165 3.306 -0.481 1.00 0.00 O ATOM 170 CB ASP B 14 10.187 2.691 -1.265 1.00 0.00 C ATOM 171 CG ASP B 14 9.866 1.264 -0.824 1.00 0.00 C ATOM 172 OD1 ASP B 14 9.970 0.361 -1.690 1.00 0.00 O ATOM 173 OD2 ASP B 14 9.725 1.017 0.391 1.00 0.00 O ATOM 0 H ASP B 14 10.454 4.424 -3.044 1.00 0.00 H new ATOM 0 HA ASP B 14 8.469 2.485 -2.504 1.00 0.00 H new ATOM 0 HB2 ASP B 14 11.070 2.690 -1.904 1.00 0.00 H new ATOM 0 HB3 ASP B 14 10.425 3.302 -0.394 1.00 0.00 H new ATOM 178 N LEU B 15 8.048 5.315 -0.962 1.00 0.00 N ATOM 179 CA LEU B 15 7.141 6.086 -0.122 1.00 0.00 C ATOM 180 C LEU B 15 5.739 6.011 -0.728 1.00 0.00 C ATOM 181 O LEU B 15 4.758 5.869 -0.006 1.00 0.00 O ATOM 182 CB LEU B 15 7.625 7.542 -0.017 1.00 0.00 C ATOM 183 CG LEU B 15 6.614 8.468 0.675 1.00 0.00 C ATOM 184 CD1 LEU B 15 6.266 7.988 2.086 1.00 0.00 C ATOM 185 CD2 LEU B 15 7.183 9.884 0.758 1.00 0.00 C ATOM 0 H LEU B 15 8.724 5.890 -1.465 1.00 0.00 H new ATOM 0 HA LEU B 15 7.118 5.675 0.887 1.00 0.00 H new ATOM 0 HB2 LEU B 15 8.566 7.566 0.533 1.00 0.00 H new ATOM 0 HB3 LEU B 15 7.831 7.923 -1.017 1.00 0.00 H new ATOM 0 HG LEU B 15 5.702 8.457 0.078 1.00 0.00 H new ATOM 0 HD11 LEU B 15 5.548 8.673 2.537 1.00 0.00 H new ATOM 0 HD12 LEU B 15 5.831 6.990 2.034 1.00 0.00 H new ATOM 0 HD13 LEU B 15 7.170 7.959 2.694 1.00 0.00 H new ATOM 0 HD21 LEU B 15 6.462 10.537 1.250 1.00 0.00 H new ATOM 0 HD22 LEU B 15 8.110 9.871 1.331 1.00 0.00 H new ATOM 0 HD23 LEU B 15 7.383 10.255 -0.247 1.00 0.00 H new ATOM 197 N ILE B 16 5.629 6.156 -2.052 1.00 0.00 N ATOM 198 CA ILE B 16 4.340 6.080 -2.726 1.00 0.00 C ATOM 199 C ILE B 16 3.802 4.662 -2.515 1.00 0.00 C ATOM 200 O ILE B 16 2.621 4.500 -2.220 1.00 0.00 O ATOM 201 CB ILE B 16 4.466 6.504 -4.208 1.00 0.00 C ATOM 202 CG1 ILE B 16 4.998 7.950 -4.352 1.00 0.00 C ATOM 203 CG2 ILE B 16 3.129 6.361 -4.957 1.00 0.00 C ATOM 204 CD1 ILE B 16 4.203 9.047 -3.630 1.00 0.00 C ATOM 0 H ILE B 16 6.420 6.326 -2.673 1.00 0.00 H new ATOM 0 HA ILE B 16 3.620 6.782 -2.307 1.00 0.00 H new ATOM 0 HB ILE B 16 5.190 5.826 -4.660 1.00 0.00 H new ATOM 0 HG12 ILE B 16 6.024 7.974 -3.985 1.00 0.00 H new ATOM 0 HG13 ILE B 16 5.033 8.197 -5.413 1.00 0.00 H new ATOM 0 HG21 ILE B 16 3.259 6.668 -5.995 1.00 0.00 H new ATOM 0 HG22 ILE B 16 2.803 5.321 -4.925 1.00 0.00 H new ATOM 0 HG23 ILE B 16 2.377 6.992 -4.483 1.00 0.00 H new ATOM 0 HD11 ILE B 16 4.674 10.014 -3.806 1.00 0.00 H new ATOM 0 HD12 ILE B 16 3.182 9.066 -4.010 1.00 0.00 H new ATOM 0 HD13 ILE B 16 4.188 8.841 -2.560 1.00 0.00 H new ATOM 216 N ARG B 17 4.654 3.630 -2.603 1.00 0.00 N ATOM 217 CA ARG B 17 4.231 2.242 -2.389 1.00 0.00 C ATOM 218 C ARG B 17 3.687 2.090 -0.965 1.00 0.00 C ATOM 219 O ARG B 17 2.610 1.513 -0.799 1.00 0.00 O ATOM 220 CB ARG B 17 5.387 1.259 -2.644 1.00 0.00 C ATOM 221 CG ARG B 17 5.580 0.882 -4.117 1.00 0.00 C ATOM 222 CD ARG B 17 6.004 2.037 -5.040 1.00 0.00 C ATOM 223 NE ARG B 17 6.016 1.635 -6.455 1.00 0.00 N ATOM 224 CZ ARG B 17 4.937 1.346 -7.187 1.00 0.00 C ATOM 225 NH1 ARG B 17 3.723 1.538 -6.679 1.00 0.00 N ATOM 226 NH2 ARG B 17 5.067 0.826 -8.402 1.00 0.00 N ATOM 0 H ARG B 17 5.645 3.734 -2.822 1.00 0.00 H new ATOM 0 HA ARG B 17 3.442 2.002 -3.101 1.00 0.00 H new ATOM 0 HB2 ARG B 17 6.311 1.698 -2.269 1.00 0.00 H new ATOM 0 HB3 ARG B 17 5.210 0.350 -2.069 1.00 0.00 H new ATOM 0 HG2 ARG B 17 6.332 0.095 -4.178 1.00 0.00 H new ATOM 0 HG3 ARG B 17 4.647 0.462 -4.493 1.00 0.00 H new ATOM 0 HD2 ARG B 17 5.322 2.876 -4.907 1.00 0.00 H new ATOM 0 HD3 ARG B 17 6.996 2.385 -4.753 1.00 0.00 H new ATOM 0 HE ARG B 17 6.924 1.572 -6.915 1.00 0.00 H new ATOM 0 HH11 ARG B 17 3.618 1.905 -5.733 1.00 0.00 H new ATOM 0 HH12 ARG B 17 2.897 1.318 -7.235 1.00 0.00 H new ATOM 0 HH21 ARG B 17 5.996 0.645 -8.782 1.00 0.00 H new ATOM 0 HH22 ARG B 17 4.238 0.608 -8.955 1.00 0.00 H new ATOM 240 N PHE B 18 4.353 2.714 0.010 1.00 0.00 N ATOM 241 CA PHE B 18 4.003 2.717 1.426 1.00 0.00 C ATOM 242 C PHE B 18 2.699 3.474 1.710 1.00 0.00 C ATOM 243 O PHE B 18 2.122 3.306 2.784 1.00 0.00 O ATOM 244 CB PHE B 18 5.199 3.292 2.208 1.00 0.00 C ATOM 245 CG PHE B 18 5.035 3.568 3.696 1.00 0.00 C ATOM 246 CD1 PHE B 18 4.326 2.688 4.536 1.00 0.00 C ATOM 247 CD2 PHE B 18 5.643 4.711 4.254 1.00 0.00 C ATOM 248 CE1 PHE B 18 4.183 2.982 5.902 1.00 0.00 C ATOM 249 CE2 PHE B 18 5.534 4.982 5.628 1.00 0.00 C ATOM 250 CZ PHE B 18 4.797 4.119 6.454 1.00 0.00 C ATOM 0 H PHE B 18 5.194 3.258 -0.181 1.00 0.00 H new ATOM 0 HA PHE B 18 3.806 1.696 1.754 1.00 0.00 H new ATOM 0 HB2 PHE B 18 6.034 2.601 2.090 1.00 0.00 H new ATOM 0 HB3 PHE B 18 5.489 4.227 1.728 1.00 0.00 H new ATOM 0 HD1 PHE B 18 3.892 1.786 4.130 1.00 0.00 H new ATOM 0 HD2 PHE B 18 6.198 5.385 3.619 1.00 0.00 H new ATOM 0 HE1 PHE B 18 3.597 2.330 6.532 1.00 0.00 H new ATOM 0 HE2 PHE B 18 6.016 5.852 6.048 1.00 0.00 H new ATOM 0 HZ PHE B 18 4.702 4.328 7.509 1.00 0.00 H new ATOM 260 N TYR B 19 2.136 4.190 0.742 1.00 0.00 N ATOM 261 CA TYR B 19 0.882 4.914 0.903 1.00 0.00 C ATOM 262 C TYR B 19 -0.238 4.172 0.161 1.00 0.00 C ATOM 263 O TYR B 19 -1.331 3.949 0.687 1.00 0.00 O ATOM 264 CB TYR B 19 1.069 6.338 0.359 1.00 0.00 C ATOM 265 CG TYR B 19 0.627 7.413 1.322 1.00 0.00 C ATOM 266 CD1 TYR B 19 -0.687 7.404 1.823 1.00 0.00 C ATOM 267 CD2 TYR B 19 1.517 8.436 1.696 1.00 0.00 C ATOM 268 CE1 TYR B 19 -1.133 8.454 2.637 1.00 0.00 C ATOM 269 CE2 TYR B 19 1.074 9.491 2.509 1.00 0.00 C ATOM 270 CZ TYR B 19 -0.265 9.526 2.942 1.00 0.00 C ATOM 271 OH TYR B 19 -0.726 10.618 3.607 1.00 0.00 O ATOM 0 H TYR B 19 2.544 4.284 -0.188 1.00 0.00 H new ATOM 0 HA TYR B 19 0.602 4.973 1.955 1.00 0.00 H new ATOM 0 HB2 TYR B 19 2.120 6.490 0.115 1.00 0.00 H new ATOM 0 HB3 TYR B 19 0.508 6.440 -0.570 1.00 0.00 H new ATOM 0 HD1 TYR B 19 -1.352 6.588 1.581 1.00 0.00 H new ATOM 0 HD2 TYR B 19 2.542 8.410 1.357 1.00 0.00 H new ATOM 0 HE1 TYR B 19 -2.139 8.444 3.031 1.00 0.00 H new ATOM 0 HE2 TYR B 19 1.758 10.274 2.801 1.00 0.00 H new ATOM 0 HH TYR B 19 0.006 11.257 3.734 1.00 0.00 H new ATOM 281 N ASN B 20 0.105 3.692 -1.031 1.00 0.00 N ATOM 282 CA ASN B 20 -0.711 2.973 -1.989 1.00 0.00 C ATOM 283 C ASN B 20 -1.290 1.644 -1.501 1.00 0.00 C ATOM 284 O ASN B 20 -2.381 1.284 -1.949 1.00 0.00 O ATOM 285 CB ASN B 20 0.181 2.764 -3.213 1.00 0.00 C ATOM 286 CG ASN B 20 -0.532 2.135 -4.391 1.00 0.00 C ATOM 287 OD1 ASN B 20 -1.062 2.840 -5.249 1.00 0.00 O ATOM 288 ND2 ASN B 20 -0.332 0.844 -4.582 1.00 0.00 N ATOM 0 H ASN B 20 1.056 3.812 -1.379 1.00 0.00 H new ATOM 0 HA ASN B 20 -1.603 3.564 -2.197 1.00 0.00 H new ATOM 0 HB2 ASN B 20 0.591 3.726 -3.520 1.00 0.00 H new ATOM 0 HB3 ASN B 20 1.025 2.133 -2.932 1.00 0.00 H new ATOM 0 HD21 ASN B 20 -0.619 0.408 -5.458 1.00 0.00 H new ATOM 0 HD22 ASN B 20 0.110 0.283 -3.854 1.00 0.00 H new ATOM 295 N ASP B 21 -0.596 0.888 -0.643 1.00 0.00 N ATOM 296 CA ASP B 21 -1.118 -0.408 -0.161 1.00 0.00 C ATOM 297 C ASP B 21 -2.150 -0.249 0.964 1.00 0.00 C ATOM 298 O ASP B 21 -3.130 -0.997 1.008 1.00 0.00 O ATOM 299 CB ASP B 21 -0.002 -1.381 0.263 1.00 0.00 C ATOM 300 CG ASP B 21 -0.531 -2.812 0.390 1.00 0.00 C ATOM 301 OD1 ASP B 21 -1.166 -3.283 -0.586 1.00 0.00 O ATOM 302 OD2 ASP B 21 -0.029 -3.573 1.251 1.00 0.00 O ATOM 0 H ASP B 21 0.318 1.142 -0.268 1.00 0.00 H new ATOM 0 HA ASP B 21 -1.628 -0.846 -1.019 1.00 0.00 H new ATOM 0 HB2 ASP B 21 0.805 -1.353 -0.469 1.00 0.00 H new ATOM 0 HB3 ASP B 21 0.420 -1.061 1.216 1.00 0.00 H new ATOM 307 N LEU B 22 -2.025 0.796 1.789 1.00 0.00 N ATOM 308 CA LEU B 22 -2.937 1.098 2.895 1.00 0.00 C ATOM 309 C LEU B 22 -4.301 1.424 2.305 1.00 0.00 C ATOM 310 O LEU B 22 -5.310 0.839 2.696 1.00 0.00 O ATOM 311 CB LEU B 22 -2.448 2.307 3.716 1.00 0.00 C ATOM 312 CG LEU B 22 -1.317 2.003 4.713 1.00 0.00 C ATOM 313 CD1 LEU B 22 -0.701 3.325 5.188 1.00 0.00 C ATOM 314 CD2 LEU B 22 -1.827 1.215 5.929 1.00 0.00 C ATOM 0 H LEU B 22 -1.266 1.472 1.703 1.00 0.00 H new ATOM 0 HA LEU B 22 -2.984 0.235 3.559 1.00 0.00 H new ATOM 0 HB2 LEU B 22 -2.107 3.080 3.028 1.00 0.00 H new ATOM 0 HB3 LEU B 22 -3.294 2.720 4.265 1.00 0.00 H new ATOM 0 HG LEU B 22 -0.571 1.391 4.206 1.00 0.00 H new ATOM 0 HD11 LEU B 22 0.102 3.119 5.896 1.00 0.00 H new ATOM 0 HD12 LEU B 22 -0.300 3.868 4.332 1.00 0.00 H new ATOM 0 HD13 LEU B 22 -1.467 3.929 5.674 1.00 0.00 H new ATOM 0 HD21 LEU B 22 -0.998 1.020 6.610 1.00 0.00 H new ATOM 0 HD22 LEU B 22 -2.591 1.796 6.445 1.00 0.00 H new ATOM 0 HD23 LEU B 22 -2.254 0.269 5.596 1.00 0.00 H new ATOM 326 N GLN B 23 -4.330 2.332 1.322 1.00 0.00 N ATOM 327 CA GLN B 23 -5.589 2.697 0.682 1.00 0.00 C ATOM 328 C GLN B 23 -6.158 1.510 -0.095 1.00 0.00 C ATOM 329 O GLN B 23 -7.375 1.440 -0.248 1.00 0.00 O ATOM 330 CB GLN B 23 -5.435 3.956 -0.187 1.00 0.00 C ATOM 331 CG GLN B 23 -4.373 3.810 -1.282 1.00 0.00 C ATOM 332 CD GLN B 23 -4.349 4.985 -2.254 1.00 0.00 C ATOM 333 OE1 GLN B 23 -4.479 6.143 -1.869 1.00 0.00 O ATOM 334 NE2 GLN B 23 -4.220 4.704 -3.539 1.00 0.00 N ATOM 0 H GLN B 23 -3.509 2.817 0.961 1.00 0.00 H new ATOM 0 HA GLN B 23 -6.311 2.951 1.458 1.00 0.00 H new ATOM 0 HB2 GLN B 23 -6.394 4.189 -0.649 1.00 0.00 H new ATOM 0 HB3 GLN B 23 -5.175 4.800 0.451 1.00 0.00 H new ATOM 0 HG2 GLN B 23 -3.392 3.711 -0.817 1.00 0.00 H new ATOM 0 HG3 GLN B 23 -4.557 2.890 -1.838 1.00 0.00 H new ATOM 0 HE21 GLN B 23 -4.113 3.736 -3.841 1.00 0.00 H new ATOM 0 HE22 GLN B 23 -4.228 5.455 -4.229 1.00 0.00 H new ATOM 343 N GLN B 24 -5.316 0.592 -0.588 1.00 0.00 N ATOM 344 CA GLN B 24 -5.763 -0.586 -1.322 1.00 0.00 C ATOM 345 C GLN B 24 -6.525 -1.505 -0.374 1.00 0.00 C ATOM 346 O GLN B 24 -7.621 -1.945 -0.708 1.00 0.00 O ATOM 347 CB GLN B 24 -4.573 -1.276 -1.989 1.00 0.00 C ATOM 348 CG GLN B 24 -4.969 -2.405 -2.945 1.00 0.00 C ATOM 349 CD GLN B 24 -3.741 -3.121 -3.498 1.00 0.00 C ATOM 350 OE1 GLN B 24 -3.636 -4.343 -3.443 1.00 0.00 O ATOM 351 NE2 GLN B 24 -2.794 -2.394 -4.063 1.00 0.00 N ATOM 0 H GLN B 24 -4.303 0.651 -0.485 1.00 0.00 H new ATOM 0 HA GLN B 24 -6.444 -0.299 -2.124 1.00 0.00 H new ATOM 0 HB2 GLN B 24 -3.996 -0.533 -2.539 1.00 0.00 H new ATOM 0 HB3 GLN B 24 -3.919 -1.680 -1.216 1.00 0.00 H new ATOM 0 HG2 GLN B 24 -5.605 -3.120 -2.423 1.00 0.00 H new ATOM 0 HG3 GLN B 24 -5.556 -1.998 -3.768 1.00 0.00 H new ATOM 0 HE21 GLN B 24 -2.887 -1.379 -4.106 1.00 0.00 H new ATOM 0 HE22 GLN B 24 -1.970 -2.847 -4.457 1.00 0.00 H new ATOM 360 N TYR B 25 -6.071 -1.610 0.874 1.00 0.00 N ATOM 361 CA TYR B 25 -6.700 -2.422 1.921 1.00 0.00 C ATOM 362 C TYR B 25 -8.092 -1.883 2.287 1.00 0.00 C ATOM 363 O TYR B 25 -8.886 -2.541 2.964 1.00 0.00 O ATOM 364 CB TYR B 25 -5.788 -2.417 3.154 1.00 0.00 C ATOM 365 CG TYR B 25 -5.983 -3.584 4.095 1.00 0.00 C ATOM 366 CD1 TYR B 25 -5.250 -4.763 3.878 1.00 0.00 C ATOM 367 CD2 TYR B 25 -6.849 -3.485 5.202 1.00 0.00 C ATOM 368 CE1 TYR B 25 -5.362 -5.833 4.780 1.00 0.00 C ATOM 369 CE2 TYR B 25 -6.976 -4.563 6.097 1.00 0.00 C ATOM 370 CZ TYR B 25 -6.242 -5.752 5.881 1.00 0.00 C ATOM 371 OH TYR B 25 -6.397 -6.837 6.691 1.00 0.00 O ATOM 0 H TYR B 25 -5.235 -1.122 1.196 1.00 0.00 H new ATOM 0 HA TYR B 25 -6.832 -3.439 1.553 1.00 0.00 H new ATOM 0 HB2 TYR B 25 -4.750 -2.408 2.820 1.00 0.00 H new ATOM 0 HB3 TYR B 25 -5.953 -1.492 3.706 1.00 0.00 H new ATOM 0 HD1 TYR B 25 -4.601 -4.846 3.018 1.00 0.00 H new ATOM 0 HD2 TYR B 25 -7.416 -2.580 5.364 1.00 0.00 H new ATOM 0 HE1 TYR B 25 -4.771 -6.724 4.631 1.00 0.00 H new ATOM 0 HE2 TYR B 25 -7.634 -4.482 6.949 1.00 0.00 H new ATOM 0 HH TYR B 25 -7.035 -6.624 7.404 1.00 0.00 H new ATOM 381 N LEU B 26 -8.423 -0.695 1.782 1.00 0.00 N ATOM 382 CA LEU B 26 -9.671 0.008 1.978 1.00 0.00 C ATOM 383 C LEU B 26 -10.415 0.197 0.663 1.00 0.00 C ATOM 384 O LEU B 26 -11.543 0.685 0.681 1.00 0.00 O ATOM 385 CB LEU B 26 -9.406 1.339 2.700 1.00 0.00 C ATOM 386 CG LEU B 26 -8.730 1.177 4.074 1.00 0.00 C ATOM 387 CD1 LEU B 26 -8.222 2.534 4.563 1.00 0.00 C ATOM 388 CD2 LEU B 26 -9.678 0.567 5.113 1.00 0.00 C ATOM 0 H LEU B 26 -7.779 -0.172 1.188 1.00 0.00 H new ATOM 0 HA LEU B 26 -10.324 -0.593 2.610 1.00 0.00 H new ATOM 0 HB2 LEU B 26 -8.777 1.966 2.068 1.00 0.00 H new ATOM 0 HB3 LEU B 26 -10.352 1.865 2.831 1.00 0.00 H new ATOM 0 HG LEU B 26 -7.892 0.490 3.953 1.00 0.00 H new ATOM 0 HD11 LEU B 26 -7.744 2.415 5.536 1.00 0.00 H new ATOM 0 HD12 LEU B 26 -7.499 2.930 3.850 1.00 0.00 H new ATOM 0 HD13 LEU B 26 -9.060 3.225 4.653 1.00 0.00 H new ATOM 0 HD21 LEU B 26 -9.159 0.471 6.067 1.00 0.00 H new ATOM 0 HD22 LEU B 26 -10.547 1.213 5.236 1.00 0.00 H new ATOM 0 HD23 LEU B 26 -10.002 -0.417 4.776 1.00 0.00 H new ATOM 400 N ASN B 27 -9.833 -0.205 -0.465 1.00 0.00 N ATOM 401 CA ASN B 27 -10.399 -0.118 -1.796 1.00 0.00 C ATOM 402 C ASN B 27 -10.574 -1.463 -2.479 1.00 0.00 C ATOM 403 O ASN B 27 -11.303 -1.542 -3.462 1.00 0.00 O ATOM 404 CB ASN B 27 -9.506 0.760 -2.665 1.00 0.00 C ATOM 405 CG ASN B 27 -10.101 2.138 -2.811 1.00 0.00 C ATOM 406 OD1 ASN B 27 -11.022 2.341 -3.598 1.00 0.00 O ATOM 407 ND2 ASN B 27 -9.609 3.090 -2.042 1.00 0.00 N ATOM 0 H ASN B 27 -8.902 -0.622 -0.467 1.00 0.00 H new ATOM 0 HA ASN B 27 -11.395 0.310 -1.679 1.00 0.00 H new ATOM 0 HB2 ASN B 27 -8.513 0.831 -2.221 1.00 0.00 H new ATOM 0 HB3 ASN B 27 -9.384 0.304 -3.648 1.00 0.00 H new ATOM 0 HD21 ASN B 27 -9.994 4.033 -2.089 1.00 0.00 H new ATOM 0 HD22 ASN B 27 -8.844 2.883 -1.401 1.00 0.00 H new ATOM 414 N VAL B 28 -10.073 -2.531 -1.878 1.00 0.00 N ATOM 415 CA VAL B 28 -10.147 -3.887 -2.390 1.00 0.00 C ATOM 416 C VAL B 28 -10.897 -4.770 -1.401 1.00 0.00 C ATOM 417 O VAL B 28 -11.424 -5.808 -1.803 1.00 0.00 O ATOM 418 CB VAL B 28 -8.701 -4.355 -2.685 1.00 0.00 C ATOM 419 CG1 VAL B 28 -8.568 -5.830 -3.077 1.00 0.00 C ATOM 420 CG2 VAL B 28 -8.110 -3.519 -3.836 1.00 0.00 C ATOM 0 H VAL B 28 -9.585 -2.472 -0.984 1.00 0.00 H new ATOM 0 HA VAL B 28 -10.712 -3.947 -3.320 1.00 0.00 H new ATOM 0 HB VAL B 28 -8.165 -4.219 -1.746 1.00 0.00 H new ATOM 0 HG11 VAL B 28 -7.520 -6.064 -3.264 1.00 0.00 H new ATOM 0 HG12 VAL B 28 -8.941 -6.457 -2.267 1.00 0.00 H new ATOM 0 HG13 VAL B 28 -9.149 -6.020 -3.980 1.00 0.00 H new ATOM 0 HG21 VAL B 28 -7.092 -3.851 -4.041 1.00 0.00 H new ATOM 0 HG22 VAL B 28 -8.721 -3.647 -4.730 1.00 0.00 H new ATOM 0 HG23 VAL B 28 -8.098 -2.467 -3.553 1.00 0.00 H new ATOM 430 N VAL B 29 -11.089 -4.311 -0.158 1.00 0.00 N ATOM 431 CA VAL B 29 -11.787 -5.126 0.831 1.00 0.00 C ATOM 432 C VAL B 29 -13.265 -4.770 0.815 1.00 0.00 C ATOM 433 O VAL B 29 -14.135 -5.563 0.450 1.00 0.00 O ATOM 434 CB VAL B 29 -11.083 -5.018 2.199 1.00 0.00 C ATOM 435 CG1 VAL B 29 -11.780 -5.899 3.243 1.00 0.00 C ATOM 436 CG2 VAL B 29 -9.618 -5.479 2.111 1.00 0.00 C ATOM 0 H VAL B 29 -10.777 -3.400 0.177 1.00 0.00 H new ATOM 0 HA VAL B 29 -11.741 -6.187 0.587 1.00 0.00 H new ATOM 0 HB VAL B 29 -11.129 -3.969 2.492 1.00 0.00 H new ATOM 0 HG11 VAL B 29 -11.265 -5.806 4.199 1.00 0.00 H new ATOM 0 HG12 VAL B 29 -12.816 -5.579 3.356 1.00 0.00 H new ATOM 0 HG13 VAL B 29 -11.755 -6.939 2.917 1.00 0.00 H new ATOM 0 HG21 VAL B 29 -9.149 -5.391 3.091 1.00 0.00 H new ATOM 0 HG22 VAL B 29 -9.583 -6.518 1.784 1.00 0.00 H new ATOM 0 HG23 VAL B 29 -9.083 -4.855 1.395 1.00 0.00 H new ATOM 446 N THR B 30 -13.564 -3.524 1.135 1.00 0.00 N ATOM 447 CA THR B 30 -14.915 -3.008 1.177 1.00 0.00 C ATOM 448 C THR B 30 -15.521 -2.977 -0.221 1.00 0.00 C ATOM 449 O THR B 30 -16.715 -3.203 -0.375 1.00 0.00 O ATOM 450 CB THR B 30 -14.891 -1.625 1.826 1.00 0.00 C ATOM 451 OG1 THR B 30 -13.768 -0.905 1.374 1.00 0.00 O ATOM 452 CG2 THR B 30 -14.818 -1.720 3.349 1.00 0.00 C ATOM 0 H THR B 30 -12.857 -2.830 1.378 1.00 0.00 H new ATOM 0 HA THR B 30 -15.549 -3.662 1.776 1.00 0.00 H new ATOM 0 HB THR B 30 -15.814 -1.117 1.546 1.00 0.00 H new ATOM 0 HG1 THR B 30 -13.758 -0.019 1.792 1.00 0.00 H new ATOM 0 HG21 THR B 30 -14.803 -0.717 3.776 1.00 0.00 H new ATOM 0 HG22 THR B 30 -15.688 -2.260 3.722 1.00 0.00 H new ATOM 0 HG23 THR B 30 -13.911 -2.251 3.637 1.00 0.00 H new ATOM 460 N ARG B 31 -14.717 -2.869 -1.277 1.00 0.00 N ATOM 461 CA ARG B 31 -15.253 -2.856 -2.634 1.00 0.00 C ATOM 462 C ARG B 31 -15.865 -4.203 -3.028 1.00 0.00 C ATOM 463 O ARG B 31 -16.646 -4.248 -3.968 1.00 0.00 O ATOM 464 CB ARG B 31 -14.150 -2.387 -3.584 1.00 0.00 C ATOM 465 CG ARG B 31 -14.604 -1.925 -4.972 1.00 0.00 C ATOM 466 CD ARG B 31 -15.522 -0.700 -4.870 1.00 0.00 C ATOM 467 NE ARG B 31 -15.378 0.166 -6.046 1.00 0.00 N ATOM 468 CZ ARG B 31 -14.608 1.253 -6.165 1.00 0.00 C ATOM 469 NH1 ARG B 31 -13.888 1.706 -5.141 1.00 0.00 N ATOM 470 NH2 ARG B 31 -14.557 1.883 -7.326 1.00 0.00 N ATOM 0 H ARG B 31 -13.702 -2.790 -1.219 1.00 0.00 H new ATOM 0 HA ARG B 31 -16.084 -2.154 -2.696 1.00 0.00 H new ATOM 0 HB2 ARG B 31 -13.614 -1.566 -3.108 1.00 0.00 H new ATOM 0 HB3 ARG B 31 -13.437 -3.202 -3.710 1.00 0.00 H new ATOM 0 HG2 ARG B 31 -13.733 -1.682 -5.581 1.00 0.00 H new ATOM 0 HG3 ARG B 31 -15.129 -2.737 -5.476 1.00 0.00 H new ATOM 0 HD2 ARG B 31 -16.558 -1.025 -4.778 1.00 0.00 H new ATOM 0 HD3 ARG B 31 -15.283 -0.137 -3.968 1.00 0.00 H new ATOM 0 HE ARG B 31 -15.928 -0.090 -6.866 1.00 0.00 H new ATOM 0 HH11 ARG B 31 -13.917 1.222 -4.244 1.00 0.00 H new ATOM 0 HH12 ARG B 31 -13.307 2.537 -5.254 1.00 0.00 H new ATOM 0 HH21 ARG B 31 -15.101 1.539 -8.117 1.00 0.00 H new ATOM 0 HH22 ARG B 31 -13.974 2.713 -7.431 1.00 0.00 H new ATOM 484 N HIS B 32 -15.593 -5.262 -2.264 1.00 0.00 N ATOM 485 CA HIS B 32 -16.089 -6.618 -2.466 1.00 0.00 C ATOM 486 C HIS B 32 -17.038 -7.048 -1.335 1.00 0.00 C ATOM 487 O HIS B 32 -17.641 -8.116 -1.434 1.00 0.00 O ATOM 488 CB HIS B 32 -14.887 -7.573 -2.567 1.00 0.00 C ATOM 489 CG HIS B 32 -14.141 -7.509 -3.879 1.00 0.00 C ATOM 490 ND1 HIS B 32 -13.888 -8.575 -4.717 1.00 0.00 N ATOM 491 CD2 HIS B 32 -13.534 -6.410 -4.424 1.00 0.00 C ATOM 492 CE1 HIS B 32 -13.168 -8.126 -5.757 1.00 0.00 C ATOM 493 NE2 HIS B 32 -12.918 -6.812 -5.613 1.00 0.00 N ATOM 0 H HIS B 32 -14.989 -5.190 -1.445 1.00 0.00 H new ATOM 0 HA HIS B 32 -16.666 -6.652 -3.390 1.00 0.00 H new ATOM 0 HB2 HIS B 32 -14.192 -7.348 -1.758 1.00 0.00 H new ATOM 0 HB3 HIS B 32 -15.237 -8.594 -2.412 1.00 0.00 H new ATOM 0 HD2 HIS B 32 -13.531 -5.412 -4.010 1.00 0.00 H new ATOM 0 HE1 HIS B 32 -12.838 -8.731 -6.588 1.00 0.00 H new ATOM 0 HE2 HIS B 32 -12.382 -6.222 -6.249 1.00 0.00 H new ATOM 501 N ARG B 33 -17.225 -6.232 -0.286 1.00 0.00 N ATOM 502 CA ARG B 33 -18.093 -6.537 0.862 1.00 0.00 C ATOM 503 C ARG B 33 -19.147 -5.458 1.141 1.00 0.00 C ATOM 504 O ARG B 33 -20.091 -5.689 1.899 1.00 0.00 O ATOM 505 CB ARG B 33 -17.189 -6.851 2.069 1.00 0.00 C ATOM 506 CG ARG B 33 -17.985 -7.206 3.329 1.00 0.00 C ATOM 507 CD ARG B 33 -17.133 -7.940 4.366 1.00 0.00 C ATOM 508 NE ARG B 33 -17.865 -8.056 5.637 1.00 0.00 N ATOM 509 CZ ARG B 33 -17.931 -7.130 6.598 1.00 0.00 C ATOM 510 NH1 ARG B 33 -17.231 -6.004 6.492 1.00 0.00 N ATOM 511 NH2 ARG B 33 -18.694 -7.343 7.660 1.00 0.00 N ATOM 0 H ARG B 33 -16.768 -5.323 -0.211 1.00 0.00 H new ATOM 0 HA ARG B 33 -18.700 -7.413 0.633 1.00 0.00 H new ATOM 0 HB2 ARG B 33 -16.528 -7.680 1.816 1.00 0.00 H new ATOM 0 HB3 ARG B 33 -16.554 -5.989 2.276 1.00 0.00 H new ATOM 0 HG2 ARG B 33 -18.386 -6.294 3.771 1.00 0.00 H new ATOM 0 HG3 ARG B 33 -18.836 -7.829 3.055 1.00 0.00 H new ATOM 0 HD2 ARG B 33 -16.872 -8.932 3.997 1.00 0.00 H new ATOM 0 HD3 ARG B 33 -16.198 -7.403 4.525 1.00 0.00 H new ATOM 0 HE ARG B 33 -18.371 -8.927 5.800 1.00 0.00 H new ATOM 0 HH11 ARG B 33 -16.641 -5.845 5.675 1.00 0.00 H new ATOM 0 HH12 ARG B 33 -17.284 -5.299 7.228 1.00 0.00 H new ATOM 0 HH21 ARG B 33 -19.226 -8.209 7.740 1.00 0.00 H new ATOM 0 HH22 ARG B 33 -18.749 -6.641 8.397 1.00 0.00 H new ATOM 525 N TYR B 34 -18.997 -4.279 0.558 1.00 0.00 N ATOM 526 CA TYR B 34 -19.866 -3.124 0.670 1.00 0.00 C ATOM 527 C TYR B 34 -20.277 -2.738 -0.747 1.00 0.00 C ATOM 528 O TYR B 34 -21.460 -2.596 -1.027 1.00 0.00 O ATOM 529 CB TYR B 34 -19.125 -1.988 1.388 1.00 0.00 C ATOM 530 CG TYR B 34 -20.042 -0.898 1.891 1.00 0.00 C ATOM 531 CD1 TYR B 34 -20.449 0.147 1.040 1.00 0.00 C ATOM 532 CD2 TYR B 34 -20.514 -0.953 3.213 1.00 0.00 C ATOM 533 CE1 TYR B 34 -21.323 1.139 1.517 1.00 0.00 C ATOM 534 CE2 TYR B 34 -21.389 0.035 3.689 1.00 0.00 C ATOM 535 CZ TYR B 34 -21.802 1.087 2.845 1.00 0.00 C ATOM 536 OH TYR B 34 -22.620 2.068 3.316 1.00 0.00 O ATOM 0 H TYR B 34 -18.201 -4.093 -0.053 1.00 0.00 H new ATOM 0 HA TYR B 34 -20.757 -3.340 1.260 1.00 0.00 H new ATOM 0 HB2 TYR B 34 -18.569 -2.402 2.229 1.00 0.00 H new ATOM 0 HB3 TYR B 34 -18.395 -1.552 0.706 1.00 0.00 H new ATOM 0 HD1 TYR B 34 -20.090 0.186 0.022 1.00 0.00 H new ATOM 0 HD2 TYR B 34 -20.203 -1.757 3.864 1.00 0.00 H new ATOM 0 HE1 TYR B 34 -21.630 1.944 0.866 1.00 0.00 H new ATOM 0 HE2 TYR B 34 -21.748 -0.010 4.707 1.00 0.00 H new ATOM 0 HH TYR B 34 -22.857 1.877 4.247 1.00 0.00 H new