USER MOD reduce.3.24.130724 H: found=0, std=0, add=202, rem=0, adj=5 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=-0.41) USER MOD Single : B 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 24 GLN : amide:sc=-0.00217 K(o=-0.0022,f=-2.3!) USER MOD Single : B 25 TYR OH : rot 180:sc= 0 USER MOD Single : B 27 ASN : amide:sc= -0.013 K(o=-0.013,f=-1.4!) USER MOD Single : B 30 THR OG1 : rot -89:sc= 1.09 USER MOD Single : B 32 HIS : no HE2:sc= 0.614 K(o=0.61,f=-2.5!) USER MOD Single : B 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 135 N VAL B 12 11.832 7.836 -3.127 1.00 0.00 N ATOM 136 CA VAL B 12 10.513 8.286 -2.680 1.00 0.00 C ATOM 137 C VAL B 12 9.438 7.335 -3.234 1.00 0.00 C ATOM 138 O VAL B 12 8.318 7.310 -2.727 1.00 0.00 O ATOM 139 CB VAL B 12 10.304 9.778 -3.043 1.00 0.00 C ATOM 140 CG1 VAL B 12 9.028 10.373 -2.425 1.00 0.00 C ATOM 141 CG2 VAL B 12 11.482 10.643 -2.558 1.00 0.00 C ATOM 0 HA VAL B 12 10.431 8.241 -1.594 1.00 0.00 H new ATOM 0 HB VAL B 12 10.224 9.794 -4.130 1.00 0.00 H new ATOM 0 HG11 VAL B 12 8.937 11.420 -2.715 1.00 0.00 H new ATOM 0 HG12 VAL B 12 8.159 9.821 -2.782 1.00 0.00 H new ATOM 0 HG13 VAL B 12 9.082 10.301 -1.339 1.00 0.00 H new ATOM 0 HG21 VAL B 12 11.305 11.684 -2.828 1.00 0.00 H new ATOM 0 HG22 VAL B 12 11.573 10.560 -1.475 1.00 0.00 H new ATOM 0 HG23 VAL B 12 12.404 10.299 -3.027 1.00 0.00 H new ATOM 151 N GLU B 13 9.781 6.441 -4.174 1.00 0.00 N ATOM 152 CA GLU B 13 8.817 5.499 -4.738 1.00 0.00 C ATOM 153 C GLU B 13 8.353 4.503 -3.676 1.00 0.00 C ATOM 154 O GLU B 13 7.250 3.965 -3.779 1.00 0.00 O ATOM 155 CB GLU B 13 9.421 4.724 -5.912 1.00 0.00 C ATOM 156 CG GLU B 13 9.848 5.626 -7.066 1.00 0.00 C ATOM 157 CD GLU B 13 10.155 4.837 -8.340 1.00 0.00 C ATOM 158 OE1 GLU B 13 10.896 3.820 -8.303 1.00 0.00 O ATOM 159 OE2 GLU B 13 9.689 5.274 -9.417 1.00 0.00 O ATOM 0 H GLU B 13 10.723 6.355 -4.557 1.00 0.00 H new ATOM 0 HA GLU B 13 7.967 6.081 -5.094 1.00 0.00 H new ATOM 0 HB2 GLU B 13 10.285 4.159 -5.561 1.00 0.00 H new ATOM 0 HB3 GLU B 13 8.692 3.999 -6.275 1.00 0.00 H new ATOM 0 HG2 GLU B 13 9.058 6.348 -7.271 1.00 0.00 H new ATOM 0 HG3 GLU B 13 10.731 6.194 -6.772 1.00 0.00 H new ATOM 166 N ASP B 14 9.209 4.209 -2.692 1.00 0.00 N ATOM 167 CA ASP B 14 8.867 3.287 -1.616 1.00 0.00 C ATOM 168 C ASP B 14 7.786 3.902 -0.729 1.00 0.00 C ATOM 169 O ASP B 14 6.865 3.219 -0.287 1.00 0.00 O ATOM 170 CB ASP B 14 10.097 2.900 -0.797 1.00 0.00 C ATOM 171 CG ASP B 14 9.700 1.839 0.225 1.00 0.00 C ATOM 172 OD1 ASP B 14 9.572 0.654 -0.164 1.00 0.00 O ATOM 173 OD2 ASP B 14 9.572 2.180 1.424 1.00 0.00 O ATOM 0 H ASP B 14 10.148 4.601 -2.623 1.00 0.00 H new ATOM 0 HA ASP B 14 8.478 2.371 -2.060 1.00 0.00 H new ATOM 0 HB2 ASP B 14 10.880 2.518 -1.452 1.00 0.00 H new ATOM 0 HB3 ASP B 14 10.504 3.776 -0.292 1.00 0.00 H new ATOM 178 N LEU B 15 7.843 5.224 -0.561 1.00 0.00 N ATOM 179 CA LEU B 15 6.901 5.989 0.227 1.00 0.00 C ATOM 180 C LEU B 15 5.542 5.964 -0.456 1.00 0.00 C ATOM 181 O LEU B 15 4.535 5.664 0.185 1.00 0.00 O ATOM 182 CB LEU B 15 7.413 7.436 0.362 1.00 0.00 C ATOM 183 CG LEU B 15 7.336 7.984 1.788 1.00 0.00 C ATOM 184 CD1 LEU B 15 5.922 7.939 2.380 1.00 0.00 C ATOM 185 CD2 LEU B 15 8.318 7.251 2.705 1.00 0.00 C ATOM 0 H LEU B 15 8.570 5.800 -0.985 1.00 0.00 H new ATOM 0 HA LEU B 15 6.802 5.556 1.222 1.00 0.00 H new ATOM 0 HB2 LEU B 15 8.447 7.480 0.021 1.00 0.00 H new ATOM 0 HB3 LEU B 15 6.832 8.081 -0.298 1.00 0.00 H new ATOM 0 HG LEU B 15 7.615 9.036 1.724 1.00 0.00 H new ATOM 0 HD11 LEU B 15 5.938 8.342 3.393 1.00 0.00 H new ATOM 0 HD12 LEU B 15 5.250 8.535 1.763 1.00 0.00 H new ATOM 0 HD13 LEU B 15 5.571 6.907 2.406 1.00 0.00 H new ATOM 0 HD21 LEU B 15 8.246 7.657 3.714 1.00 0.00 H new ATOM 0 HD22 LEU B 15 8.075 6.189 2.723 1.00 0.00 H new ATOM 0 HD23 LEU B 15 9.333 7.385 2.332 1.00 0.00 H new ATOM 197 N ILE B 16 5.519 6.225 -1.767 1.00 0.00 N ATOM 198 CA ILE B 16 4.289 6.235 -2.544 1.00 0.00 C ATOM 199 C ILE B 16 3.633 4.857 -2.469 1.00 0.00 C ATOM 200 O ILE B 16 2.453 4.789 -2.116 1.00 0.00 O ATOM 201 CB ILE B 16 4.536 6.681 -4.004 1.00 0.00 C ATOM 202 CG1 ILE B 16 5.140 8.098 -4.128 1.00 0.00 C ATOM 203 CG2 ILE B 16 3.248 6.600 -4.846 1.00 0.00 C ATOM 204 CD1 ILE B 16 4.268 9.243 -3.601 1.00 0.00 C ATOM 0 H ILE B 16 6.355 6.434 -2.313 1.00 0.00 H new ATOM 0 HA ILE B 16 3.607 6.970 -2.116 1.00 0.00 H new ATOM 0 HB ILE B 16 5.274 5.978 -4.391 1.00 0.00 H new ATOM 0 HG12 ILE B 16 6.091 8.115 -3.595 1.00 0.00 H new ATOM 0 HG13 ILE B 16 5.360 8.288 -5.178 1.00 0.00 H new ATOM 0 HG21 ILE B 16 3.459 6.921 -5.866 1.00 0.00 H new ATOM 0 HG22 ILE B 16 2.884 5.573 -4.857 1.00 0.00 H new ATOM 0 HG23 ILE B 16 2.488 7.249 -4.412 1.00 0.00 H new ATOM 0 HD11 ILE B 16 4.789 10.190 -3.738 1.00 0.00 H new ATOM 0 HD12 ILE B 16 3.326 9.265 -4.149 1.00 0.00 H new ATOM 0 HD13 ILE B 16 4.068 9.089 -2.541 1.00 0.00 H new ATOM 216 N ARG B 17 4.370 3.769 -2.738 1.00 0.00 N ATOM 217 CA ARG B 17 3.763 2.438 -2.683 1.00 0.00 C ATOM 218 C ARG B 17 3.319 2.059 -1.288 1.00 0.00 C ATOM 219 O ARG B 17 2.315 1.353 -1.164 1.00 0.00 O ATOM 220 CB ARG B 17 4.640 1.357 -3.345 1.00 0.00 C ATOM 221 CG ARG B 17 5.830 0.950 -2.465 1.00 0.00 C ATOM 222 CD ARG B 17 6.759 -0.097 -3.074 1.00 0.00 C ATOM 223 NE ARG B 17 7.680 -0.598 -2.041 1.00 0.00 N ATOM 224 CZ ARG B 17 7.537 -1.717 -1.323 1.00 0.00 C ATOM 225 NH1 ARG B 17 6.603 -2.619 -1.602 1.00 0.00 N ATOM 226 NH2 ARG B 17 8.342 -1.900 -0.292 1.00 0.00 N ATOM 0 H ARG B 17 5.359 3.784 -2.989 1.00 0.00 H new ATOM 0 HA ARG B 17 2.855 2.494 -3.283 1.00 0.00 H new ATOM 0 HB2 ARG B 17 4.031 0.478 -3.557 1.00 0.00 H new ATOM 0 HB3 ARG B 17 5.009 1.727 -4.301 1.00 0.00 H new ATOM 0 HG2 ARG B 17 6.414 1.841 -2.236 1.00 0.00 H new ATOM 0 HG3 ARG B 17 5.448 0.567 -1.519 1.00 0.00 H new ATOM 0 HD2 ARG B 17 6.176 -0.920 -3.486 1.00 0.00 H new ATOM 0 HD3 ARG B 17 7.323 0.338 -3.899 1.00 0.00 H new ATOM 0 HE ARG B 17 8.510 -0.036 -1.854 1.00 0.00 H new ATOM 0 HH11 ARG B 17 5.967 -2.469 -2.385 1.00 0.00 H new ATOM 0 HH12 ARG B 17 6.522 -3.462 -1.033 1.00 0.00 H new ATOM 0 HH21 ARG B 17 9.046 -1.198 -0.064 1.00 0.00 H new ATOM 0 HH22 ARG B 17 8.259 -2.743 0.276 1.00 0.00 H new ATOM 240 N PHE B 18 4.040 2.490 -0.255 1.00 0.00 N ATOM 241 CA PHE B 18 3.670 2.195 1.115 1.00 0.00 C ATOM 242 C PHE B 18 2.325 2.870 1.389 1.00 0.00 C ATOM 243 O PHE B 18 1.449 2.268 2.002 1.00 0.00 O ATOM 244 CB PHE B 18 4.771 2.705 2.056 1.00 0.00 C ATOM 245 CG PHE B 18 4.425 2.595 3.522 1.00 0.00 C ATOM 246 CD1 PHE B 18 4.698 1.407 4.218 1.00 0.00 C ATOM 247 CD2 PHE B 18 3.817 3.675 4.189 1.00 0.00 C ATOM 248 CE1 PHE B 18 4.357 1.298 5.575 1.00 0.00 C ATOM 249 CE2 PHE B 18 3.471 3.561 5.546 1.00 0.00 C ATOM 250 CZ PHE B 18 3.734 2.370 6.241 1.00 0.00 C ATOM 0 H PHE B 18 4.889 3.048 -0.349 1.00 0.00 H new ATOM 0 HA PHE B 18 3.568 1.123 1.283 1.00 0.00 H new ATOM 0 HB2 PHE B 18 5.686 2.144 1.866 1.00 0.00 H new ATOM 0 HB3 PHE B 18 4.982 3.748 1.820 1.00 0.00 H new ATOM 0 HD1 PHE B 18 5.169 0.579 3.710 1.00 0.00 H new ATOM 0 HD2 PHE B 18 3.616 4.593 3.657 1.00 0.00 H new ATOM 0 HE1 PHE B 18 4.574 0.386 6.111 1.00 0.00 H new ATOM 0 HE2 PHE B 18 3.002 4.390 6.055 1.00 0.00 H new ATOM 0 HZ PHE B 18 3.460 2.277 7.281 1.00 0.00 H new ATOM 260 N TYR B 19 2.141 4.102 0.901 1.00 0.00 N ATOM 261 CA TYR B 19 0.914 4.870 1.091 1.00 0.00 C ATOM 262 C TYR B 19 -0.233 4.200 0.342 1.00 0.00 C ATOM 263 O TYR B 19 -1.326 4.008 0.882 1.00 0.00 O ATOM 264 CB TYR B 19 1.110 6.319 0.606 1.00 0.00 C ATOM 265 CG TYR B 19 0.852 7.364 1.670 1.00 0.00 C ATOM 266 CD1 TYR B 19 -0.457 7.820 1.915 1.00 0.00 C ATOM 267 CD2 TYR B 19 1.927 7.879 2.417 1.00 0.00 C ATOM 268 CE1 TYR B 19 -0.696 8.792 2.904 1.00 0.00 C ATOM 269 CE2 TYR B 19 1.699 8.849 3.407 1.00 0.00 C ATOM 270 CZ TYR B 19 0.387 9.317 3.648 1.00 0.00 C ATOM 271 OH TYR B 19 0.174 10.219 4.648 1.00 0.00 O ATOM 0 H TYR B 19 2.850 4.595 0.358 1.00 0.00 H new ATOM 0 HA TYR B 19 0.670 4.898 2.153 1.00 0.00 H new ATOM 0 HB2 TYR B 19 2.130 6.434 0.238 1.00 0.00 H new ATOM 0 HB3 TYR B 19 0.445 6.502 -0.238 1.00 0.00 H new ATOM 0 HD1 TYR B 19 -1.281 7.422 1.342 1.00 0.00 H new ATOM 0 HD2 TYR B 19 2.931 7.527 2.229 1.00 0.00 H new ATOM 0 HE1 TYR B 19 -1.702 9.136 3.094 1.00 0.00 H new ATOM 0 HE2 TYR B 19 2.526 9.237 3.984 1.00 0.00 H new ATOM 0 HH TYR B 19 1.032 10.470 5.051 1.00 0.00 H new ATOM 281 N ASN B 20 0.042 3.821 -0.907 1.00 0.00 N ATOM 282 CA ASN B 20 -0.923 3.170 -1.770 1.00 0.00 C ATOM 283 C ASN B 20 -1.322 1.819 -1.204 1.00 0.00 C ATOM 284 O ASN B 20 -2.449 1.421 -1.452 1.00 0.00 O ATOM 285 CB ASN B 20 -0.413 3.059 -3.218 1.00 0.00 C ATOM 286 CG ASN B 20 -0.760 4.307 -4.024 1.00 0.00 C ATOM 287 OD1 ASN B 20 -0.902 5.397 -3.474 1.00 0.00 O ATOM 288 ND2 ASN B 20 -1.026 4.182 -5.310 1.00 0.00 N ATOM 0 H ASN B 20 0.952 3.962 -1.345 1.00 0.00 H new ATOM 0 HA ASN B 20 -1.816 3.794 -1.804 1.00 0.00 H new ATOM 0 HB2 ASN B 20 0.667 2.914 -3.215 1.00 0.00 H new ATOM 0 HB3 ASN B 20 -0.851 2.182 -3.694 1.00 0.00 H new ATOM 0 HD21 ASN B 20 -1.348 4.988 -5.845 1.00 0.00 H new ATOM 0 HD22 ASN B 20 -0.909 3.279 -5.770 1.00 0.00 H new ATOM 295 N ASP B 21 -0.469 1.125 -0.442 1.00 0.00 N ATOM 296 CA ASP B 21 -0.797 -0.179 0.142 1.00 0.00 C ATOM 297 C ASP B 21 -1.897 -0.037 1.195 1.00 0.00 C ATOM 298 O ASP B 21 -2.897 -0.758 1.141 1.00 0.00 O ATOM 299 CB ASP B 21 0.436 -0.855 0.757 1.00 0.00 C ATOM 300 CG ASP B 21 0.176 -2.345 0.998 1.00 0.00 C ATOM 301 OD1 ASP B 21 -0.476 -2.722 1.999 1.00 0.00 O ATOM 302 OD2 ASP B 21 0.621 -3.169 0.165 1.00 0.00 O ATOM 0 H ASP B 21 0.469 1.453 -0.213 1.00 0.00 H new ATOM 0 HA ASP B 21 -1.158 -0.814 -0.667 1.00 0.00 H new ATOM 0 HB2 ASP B 21 1.292 -0.733 0.093 1.00 0.00 H new ATOM 0 HB3 ASP B 21 0.691 -0.369 1.699 1.00 0.00 H new ATOM 307 N LEU B 22 -1.794 0.979 2.062 1.00 0.00 N ATOM 308 CA LEU B 22 -2.786 1.220 3.105 1.00 0.00 C ATOM 309 C LEU B 22 -4.158 1.458 2.477 1.00 0.00 C ATOM 310 O LEU B 22 -5.154 0.922 2.969 1.00 0.00 O ATOM 311 CB LEU B 22 -2.424 2.433 3.983 1.00 0.00 C ATOM 312 CG LEU B 22 -1.454 2.154 5.144 1.00 0.00 C ATOM 313 CD1 LEU B 22 0.006 2.086 4.702 1.00 0.00 C ATOM 314 CD2 LEU B 22 -1.594 3.270 6.186 1.00 0.00 C ATOM 0 H LEU B 22 -1.025 1.649 2.057 1.00 0.00 H new ATOM 0 HA LEU B 22 -2.805 0.333 3.739 1.00 0.00 H new ATOM 0 HB2 LEU B 22 -1.986 3.201 3.346 1.00 0.00 H new ATOM 0 HB3 LEU B 22 -3.344 2.847 4.395 1.00 0.00 H new ATOM 0 HG LEU B 22 -1.718 1.180 5.555 1.00 0.00 H new ATOM 0 HD11 LEU B 22 0.639 1.887 5.567 1.00 0.00 H new ATOM 0 HD12 LEU B 22 0.128 1.287 3.971 1.00 0.00 H new ATOM 0 HD13 LEU B 22 0.295 3.036 4.252 1.00 0.00 H new ATOM 0 HD21 LEU B 22 -0.911 3.082 7.014 1.00 0.00 H new ATOM 0 HD22 LEU B 22 -1.353 4.229 5.727 1.00 0.00 H new ATOM 0 HD23 LEU B 22 -2.618 3.293 6.559 1.00 0.00 H new ATOM 326 N GLN B 23 -4.239 2.349 1.476 1.00 0.00 N ATOM 327 CA GLN B 23 -5.526 2.626 0.835 1.00 0.00 C ATOM 328 C GLN B 23 -5.983 1.471 -0.061 1.00 0.00 C ATOM 329 O GLN B 23 -7.184 1.326 -0.262 1.00 0.00 O ATOM 330 CB GLN B 23 -5.541 3.959 0.059 1.00 0.00 C ATOM 331 CG GLN B 23 -4.452 4.092 -1.013 1.00 0.00 C ATOM 332 CD GLN B 23 -4.897 4.934 -2.205 1.00 0.00 C ATOM 333 OE1 GLN B 23 -5.480 4.428 -3.161 1.00 0.00 O ATOM 334 NE2 GLN B 23 -4.533 6.201 -2.260 1.00 0.00 N ATOM 0 H GLN B 23 -3.449 2.876 1.103 1.00 0.00 H new ATOM 0 HA GLN B 23 -6.242 2.725 1.651 1.00 0.00 H new ATOM 0 HB2 GLN B 23 -6.515 4.075 -0.416 1.00 0.00 H new ATOM 0 HB3 GLN B 23 -5.433 4.778 0.770 1.00 0.00 H new ATOM 0 HG2 GLN B 23 -3.564 4.540 -0.568 1.00 0.00 H new ATOM 0 HG3 GLN B 23 -4.168 3.099 -1.361 1.00 0.00 H new ATOM 0 HE21 GLN B 23 -4.049 6.627 -1.470 1.00 0.00 H new ATOM 0 HE22 GLN B 23 -4.736 6.754 -3.093 1.00 0.00 H new ATOM 343 N GLN B 24 -5.079 0.616 -0.552 1.00 0.00 N ATOM 344 CA GLN B 24 -5.408 -0.492 -1.419 1.00 0.00 C ATOM 345 C GLN B 24 -6.272 -1.467 -0.641 1.00 0.00 C ATOM 346 O GLN B 24 -7.298 -1.901 -1.150 1.00 0.00 O ATOM 347 CB GLN B 24 -4.097 -1.132 -1.882 1.00 0.00 C ATOM 348 CG GLN B 24 -3.898 -0.919 -3.383 1.00 0.00 C ATOM 349 CD GLN B 24 -2.482 -1.214 -3.869 1.00 0.00 C ATOM 350 OE1 GLN B 24 -1.548 -1.476 -3.111 1.00 0.00 O ATOM 351 NE2 GLN B 24 -2.269 -1.185 -5.170 1.00 0.00 N ATOM 0 H GLN B 24 -4.082 0.687 -0.347 1.00 0.00 H new ATOM 0 HA GLN B 24 -5.967 -0.173 -2.299 1.00 0.00 H new ATOM 0 HB2 GLN B 24 -3.261 -0.699 -1.333 1.00 0.00 H new ATOM 0 HB3 GLN B 24 -4.107 -2.199 -1.658 1.00 0.00 H new ATOM 0 HG2 GLN B 24 -4.597 -1.555 -3.926 1.00 0.00 H new ATOM 0 HG3 GLN B 24 -4.148 0.113 -3.630 1.00 0.00 H new ATOM 0 HE21 GLN B 24 -3.035 -0.969 -5.808 1.00 0.00 H new ATOM 0 HE22 GLN B 24 -1.338 -1.379 -5.539 1.00 0.00 H new ATOM 360 N TYR B 25 -5.902 -1.743 0.608 1.00 0.00 N ATOM 361 CA TYR B 25 -6.652 -2.628 1.486 1.00 0.00 C ATOM 362 C TYR B 25 -8.047 -2.047 1.639 1.00 0.00 C ATOM 363 O TYR B 25 -9.020 -2.716 1.304 1.00 0.00 O ATOM 364 CB TYR B 25 -5.915 -2.778 2.825 1.00 0.00 C ATOM 365 CG TYR B 25 -6.576 -3.761 3.768 1.00 0.00 C ATOM 366 CD1 TYR B 25 -6.340 -5.141 3.623 1.00 0.00 C ATOM 367 CD2 TYR B 25 -7.438 -3.304 4.780 1.00 0.00 C ATOM 368 CE1 TYR B 25 -6.975 -6.065 4.470 1.00 0.00 C ATOM 369 CE2 TYR B 25 -8.076 -4.222 5.630 1.00 0.00 C ATOM 370 CZ TYR B 25 -7.853 -5.611 5.478 1.00 0.00 C ATOM 371 OH TYR B 25 -8.504 -6.514 6.265 1.00 0.00 O ATOM 0 H TYR B 25 -5.064 -1.353 1.040 1.00 0.00 H new ATOM 0 HA TYR B 25 -6.739 -3.632 1.071 1.00 0.00 H new ATOM 0 HB2 TYR B 25 -4.892 -3.101 2.634 1.00 0.00 H new ATOM 0 HB3 TYR B 25 -5.856 -1.804 3.310 1.00 0.00 H new ATOM 0 HD1 TYR B 25 -5.666 -5.492 2.855 1.00 0.00 H new ATOM 0 HD2 TYR B 25 -7.610 -2.245 4.904 1.00 0.00 H new ATOM 0 HE1 TYR B 25 -6.791 -7.122 4.350 1.00 0.00 H new ATOM 0 HE2 TYR B 25 -8.740 -3.866 6.404 1.00 0.00 H new ATOM 0 HH TYR B 25 -9.069 -6.039 6.910 1.00 0.00 H new ATOM 381 N LEU B 26 -8.160 -0.751 1.942 1.00 0.00 N ATOM 382 CA LEU B 26 -9.468 -0.129 2.109 1.00 0.00 C ATOM 383 C LEU B 26 -10.318 -0.056 0.856 1.00 0.00 C ATOM 384 O LEU B 26 -11.539 -0.023 0.975 1.00 0.00 O ATOM 385 CB LEU B 26 -9.337 1.281 2.701 1.00 0.00 C ATOM 386 CG LEU B 26 -8.846 1.299 4.153 1.00 0.00 C ATOM 387 CD1 LEU B 26 -8.520 2.742 4.544 1.00 0.00 C ATOM 388 CD2 LEU B 26 -9.901 0.725 5.111 1.00 0.00 C ATOM 0 H LEU B 26 -7.369 -0.121 2.075 1.00 0.00 H new ATOM 0 HA LEU B 26 -9.989 -0.796 2.795 1.00 0.00 H new ATOM 0 HB2 LEU B 26 -8.647 1.860 2.087 1.00 0.00 H new ATOM 0 HB3 LEU B 26 -10.305 1.778 2.649 1.00 0.00 H new ATOM 0 HG LEU B 26 -7.956 0.674 4.229 1.00 0.00 H new ATOM 0 HD11 LEU B 26 -8.169 2.769 5.576 1.00 0.00 H new ATOM 0 HD12 LEU B 26 -7.743 3.130 3.886 1.00 0.00 H new ATOM 0 HD13 LEU B 26 -9.416 3.356 4.449 1.00 0.00 H new ATOM 0 HD21 LEU B 26 -9.519 0.753 6.132 1.00 0.00 H new ATOM 0 HD22 LEU B 26 -10.812 1.320 5.048 1.00 0.00 H new ATOM 0 HD23 LEU B 26 -10.121 -0.306 4.834 1.00 0.00 H new ATOM 400 N ASN B 27 -9.723 -0.255 -0.303 1.00 0.00 N ATOM 401 CA ASN B 27 -10.349 -0.207 -1.605 1.00 0.00 C ATOM 402 C ASN B 27 -10.691 -1.587 -2.157 1.00 0.00 C ATOM 403 O ASN B 27 -11.646 -1.732 -2.924 1.00 0.00 O ATOM 404 CB ASN B 27 -9.347 0.503 -2.518 1.00 0.00 C ATOM 405 CG ASN B 27 -9.440 2.021 -2.460 1.00 0.00 C ATOM 406 OD1 ASN B 27 -10.344 2.590 -1.856 1.00 0.00 O ATOM 407 ND2 ASN B 27 -8.486 2.713 -3.055 1.00 0.00 N ATOM 0 H ASN B 27 -8.727 -0.468 -0.362 1.00 0.00 H new ATOM 0 HA ASN B 27 -11.303 0.317 -1.541 1.00 0.00 H new ATOM 0 HB2 ASN B 27 -8.337 0.198 -2.242 1.00 0.00 H new ATOM 0 HB3 ASN B 27 -9.509 0.176 -3.545 1.00 0.00 H new ATOM 0 HD21 ASN B 27 -8.495 3.732 -3.016 1.00 0.00 H new ATOM 0 HD22 ASN B 27 -7.740 2.228 -3.554 1.00 0.00 H new ATOM 414 N VAL B 28 -9.943 -2.610 -1.756 1.00 0.00 N ATOM 415 CA VAL B 28 -10.143 -3.990 -2.182 1.00 0.00 C ATOM 416 C VAL B 28 -11.034 -4.692 -1.145 1.00 0.00 C ATOM 417 O VAL B 28 -11.707 -5.669 -1.473 1.00 0.00 O ATOM 418 CB VAL B 28 -8.763 -4.648 -2.421 1.00 0.00 C ATOM 419 CG1 VAL B 28 -8.855 -6.139 -2.772 1.00 0.00 C ATOM 420 CG2 VAL B 28 -8.031 -3.963 -3.592 1.00 0.00 C ATOM 0 H VAL B 28 -9.162 -2.499 -1.110 1.00 0.00 H new ATOM 0 HA VAL B 28 -10.669 -4.066 -3.134 1.00 0.00 H new ATOM 0 HB VAL B 28 -8.225 -4.533 -1.480 1.00 0.00 H new ATOM 0 HG11 VAL B 28 -7.853 -6.539 -2.927 1.00 0.00 H new ATOM 0 HG12 VAL B 28 -9.338 -6.676 -1.955 1.00 0.00 H new ATOM 0 HG13 VAL B 28 -9.440 -6.263 -3.683 1.00 0.00 H new ATOM 0 HG21 VAL B 28 -7.063 -4.440 -3.745 1.00 0.00 H new ATOM 0 HG22 VAL B 28 -8.628 -4.056 -4.499 1.00 0.00 H new ATOM 0 HG23 VAL B 28 -7.884 -2.908 -3.362 1.00 0.00 H new ATOM 430 N VAL B 29 -11.127 -4.170 0.084 1.00 0.00 N ATOM 431 CA VAL B 29 -11.957 -4.736 1.140 1.00 0.00 C ATOM 432 C VAL B 29 -13.396 -4.289 0.920 1.00 0.00 C ATOM 433 O VAL B 29 -14.305 -5.106 0.800 1.00 0.00 O ATOM 434 CB VAL B 29 -11.382 -4.386 2.535 1.00 0.00 C ATOM 435 CG1 VAL B 29 -12.406 -4.525 3.676 1.00 0.00 C ATOM 436 CG2 VAL B 29 -10.211 -5.310 2.870 1.00 0.00 C ATOM 0 H VAL B 29 -10.620 -3.333 0.371 1.00 0.00 H new ATOM 0 HA VAL B 29 -11.952 -5.825 1.102 1.00 0.00 H new ATOM 0 HB VAL B 29 -11.075 -3.342 2.467 1.00 0.00 H new ATOM 0 HG11 VAL B 29 -11.933 -4.264 4.623 1.00 0.00 H new ATOM 0 HG12 VAL B 29 -13.247 -3.856 3.494 1.00 0.00 H new ATOM 0 HG13 VAL B 29 -12.764 -5.554 3.720 1.00 0.00 H new ATOM 0 HG21 VAL B 29 -9.815 -5.054 3.853 1.00 0.00 H new ATOM 0 HG22 VAL B 29 -10.554 -6.345 2.875 1.00 0.00 H new ATOM 0 HG23 VAL B 29 -9.428 -5.191 2.121 1.00 0.00 H new ATOM 446 N THR B 30 -13.615 -2.985 0.844 1.00 0.00 N ATOM 447 CA THR B 30 -14.914 -2.374 0.656 1.00 0.00 C ATOM 448 C THR B 30 -15.634 -2.926 -0.574 1.00 0.00 C ATOM 449 O THR B 30 -16.725 -3.478 -0.469 1.00 0.00 O ATOM 450 CB THR B 30 -14.719 -0.863 0.555 1.00 0.00 C ATOM 451 OG1 THR B 30 -13.692 -0.548 -0.361 1.00 0.00 O ATOM 452 CG2 THR B 30 -14.433 -0.224 1.912 1.00 0.00 C ATOM 0 H THR B 30 -12.862 -2.301 0.915 1.00 0.00 H new ATOM 0 HA THR B 30 -15.551 -2.611 1.508 1.00 0.00 H new ATOM 0 HB THR B 30 -15.658 -0.448 0.190 1.00 0.00 H new ATOM 0 HG1 THR B 30 -12.833 -0.517 0.109 1.00 0.00 H new ATOM 0 HG21 THR B 30 -14.302 0.851 1.788 1.00 0.00 H new ATOM 0 HG22 THR B 30 -15.269 -0.412 2.586 1.00 0.00 H new ATOM 0 HG23 THR B 30 -13.524 -0.654 2.332 1.00 0.00 H new ATOM 460 N ARG B 31 -14.963 -2.929 -1.719 1.00 0.00 N ATOM 461 CA ARG B 31 -15.487 -3.413 -2.991 1.00 0.00 C ATOM 462 C ARG B 31 -15.748 -4.930 -3.036 1.00 0.00 C ATOM 463 O ARG B 31 -16.283 -5.429 -4.026 1.00 0.00 O ATOM 464 CB ARG B 31 -14.477 -2.945 -4.039 1.00 0.00 C ATOM 465 CG ARG B 31 -14.966 -3.073 -5.482 1.00 0.00 C ATOM 466 CD ARG B 31 -14.150 -2.150 -6.395 1.00 0.00 C ATOM 467 NE ARG B 31 -12.703 -2.383 -6.242 1.00 0.00 N ATOM 468 CZ ARG B 31 -12.019 -3.405 -6.765 1.00 0.00 C ATOM 469 NH1 ARG B 31 -12.616 -4.300 -7.543 1.00 0.00 N ATOM 470 NH2 ARG B 31 -10.735 -3.536 -6.470 1.00 0.00 N ATOM 0 H ARG B 31 -14.006 -2.583 -1.790 1.00 0.00 H new ATOM 0 HA ARG B 31 -16.482 -3.007 -3.175 1.00 0.00 H new ATOM 0 HB2 ARG B 31 -14.225 -1.903 -3.844 1.00 0.00 H new ATOM 0 HB3 ARG B 31 -13.559 -3.522 -3.926 1.00 0.00 H new ATOM 0 HG2 ARG B 31 -14.871 -4.106 -5.817 1.00 0.00 H new ATOM 0 HG3 ARG B 31 -16.023 -2.815 -5.541 1.00 0.00 H new ATOM 0 HD2 ARG B 31 -14.439 -2.315 -7.433 1.00 0.00 H new ATOM 0 HD3 ARG B 31 -14.379 -1.110 -6.162 1.00 0.00 H new ATOM 0 HE ARG B 31 -12.178 -1.706 -5.689 1.00 0.00 H new ATOM 0 HH11 ARG B 31 -13.611 -4.213 -7.749 1.00 0.00 H new ATOM 0 HH12 ARG B 31 -12.080 -5.074 -7.934 1.00 0.00 H new ATOM 0 HH21 ARG B 31 -10.282 -2.863 -5.852 1.00 0.00 H new ATOM 0 HH22 ARG B 31 -10.198 -4.310 -6.861 1.00 0.00 H new ATOM 484 N HIS B 32 -15.424 -5.657 -1.969 1.00 0.00 N ATOM 485 CA HIS B 32 -15.587 -7.097 -1.805 1.00 0.00 C ATOM 486 C HIS B 32 -16.372 -7.396 -0.511 1.00 0.00 C ATOM 487 O HIS B 32 -16.486 -8.560 -0.130 1.00 0.00 O ATOM 488 CB HIS B 32 -14.155 -7.671 -1.774 1.00 0.00 C ATOM 489 CG HIS B 32 -13.955 -9.161 -1.929 1.00 0.00 C ATOM 490 ND1 HIS B 32 -14.575 -10.164 -1.218 1.00 0.00 N ATOM 491 CD2 HIS B 32 -12.971 -9.744 -2.680 1.00 0.00 C ATOM 492 CE1 HIS B 32 -14.000 -11.329 -1.553 1.00 0.00 C ATOM 493 NE2 HIS B 32 -13.021 -11.126 -2.456 1.00 0.00 N ATOM 0 H HIS B 32 -15.013 -5.225 -1.141 1.00 0.00 H new ATOM 0 HA HIS B 32 -16.161 -7.553 -2.612 1.00 0.00 H new ATOM 0 HB2 HIS B 32 -13.587 -7.180 -2.564 1.00 0.00 H new ATOM 0 HB3 HIS B 32 -13.704 -7.376 -0.827 1.00 0.00 H new ATOM 0 HD1 HIS B 32 -15.338 -10.042 -0.553 1.00 0.00 H new ATOM 0 HD2 HIS B 32 -12.279 -9.230 -3.330 1.00 0.00 H new ATOM 0 HE1 HIS B 32 -14.282 -12.293 -1.155 1.00 0.00 H new ATOM 501 N ARG B 33 -16.909 -6.382 0.188 1.00 0.00 N ATOM 502 CA ARG B 33 -17.626 -6.598 1.447 1.00 0.00 C ATOM 503 C ARG B 33 -18.667 -5.522 1.769 1.00 0.00 C ATOM 504 O ARG B 33 -19.695 -5.845 2.354 1.00 0.00 O ATOM 505 CB ARG B 33 -16.548 -6.678 2.545 1.00 0.00 C ATOM 506 CG ARG B 33 -17.076 -7.226 3.867 1.00 0.00 C ATOM 507 CD ARG B 33 -15.952 -7.241 4.902 1.00 0.00 C ATOM 508 NE ARG B 33 -16.408 -7.857 6.154 1.00 0.00 N ATOM 509 CZ ARG B 33 -15.959 -8.990 6.702 1.00 0.00 C ATOM 510 NH1 ARG B 33 -15.038 -9.735 6.102 1.00 0.00 N ATOM 511 NH2 ARG B 33 -16.469 -9.374 7.862 1.00 0.00 N ATOM 0 H ARG B 33 -16.858 -5.405 -0.101 1.00 0.00 H new ATOM 0 HA ARG B 33 -18.211 -7.515 1.374 1.00 0.00 H new ATOM 0 HB2 ARG B 33 -15.731 -7.310 2.198 1.00 0.00 H new ATOM 0 HB3 ARG B 33 -16.133 -5.684 2.711 1.00 0.00 H new ATOM 0 HG2 ARG B 33 -17.903 -6.611 4.223 1.00 0.00 H new ATOM 0 HG3 ARG B 33 -17.466 -8.234 3.725 1.00 0.00 H new ATOM 0 HD2 ARG B 33 -15.097 -7.792 4.510 1.00 0.00 H new ATOM 0 HD3 ARG B 33 -15.614 -6.223 5.094 1.00 0.00 H new ATOM 0 HE ARG B 33 -17.147 -7.368 6.660 1.00 0.00 H new ATOM 0 HH11 ARG B 33 -14.656 -9.447 5.201 1.00 0.00 H new ATOM 0 HH12 ARG B 33 -14.712 -10.596 6.542 1.00 0.00 H new ATOM 0 HH21 ARG B 33 -17.187 -8.809 8.316 1.00 0.00 H new ATOM 0 HH22 ARG B 33 -16.144 -10.235 8.302 1.00 0.00 H new ATOM 525 N TYR B 34 -18.279 -4.248 1.692 1.00 0.00 N ATOM 526 CA TYR B 34 -19.142 -3.100 1.960 1.00 0.00 C ATOM 527 C TYR B 34 -20.205 -3.038 0.864 1.00 0.00 C ATOM 528 O TYR B 34 -20.039 -3.585 -0.225 1.00 0.00 O ATOM 529 CB TYR B 34 -18.283 -1.822 1.970 1.00 0.00 C ATOM 530 CG TYR B 34 -18.953 -0.529 2.403 1.00 0.00 C ATOM 531 CD1 TYR B 34 -19.568 0.303 1.445 1.00 0.00 C ATOM 532 CD2 TYR B 34 -18.860 -0.097 3.741 1.00 0.00 C ATOM 533 CE1 TYR B 34 -20.038 1.576 1.807 1.00 0.00 C ATOM 534 CE2 TYR B 34 -19.349 1.169 4.114 1.00 0.00 C ATOM 535 CZ TYR B 34 -19.927 2.019 3.144 1.00 0.00 C ATOM 536 OH TYR B 34 -20.317 3.286 3.460 1.00 0.00 O ATOM 0 H TYR B 34 -17.329 -3.981 1.434 1.00 0.00 H new ATOM 0 HA TYR B 34 -19.633 -3.192 2.929 1.00 0.00 H new ATOM 0 HB2 TYR B 34 -17.430 -1.995 2.627 1.00 0.00 H new ATOM 0 HB3 TYR B 34 -17.887 -1.675 0.965 1.00 0.00 H new ATOM 0 HD1 TYR B 34 -19.678 -0.041 0.427 1.00 0.00 H new ATOM 0 HD2 TYR B 34 -18.411 -0.740 4.484 1.00 0.00 H new ATOM 0 HE1 TYR B 34 -20.485 2.217 1.062 1.00 0.00 H new ATOM 0 HE2 TYR B 34 -19.282 1.491 5.143 1.00 0.00 H new ATOM 0 HH TYR B 34 -20.180 3.441 4.418 1.00 0.00 H new