USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 209 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= -0.0174 K(o=-0.017,f=-0.89) USER MOD Single : B 23 GLN : amide:sc= 0 K(o=0,f=-0.94) 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 X(o=0,f=-0.016) USER MOD Single : B 30 THR OG1 : rot -125:sc= 1.02 USER MOD Single : B 32 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : B 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 121 N PRO B 11 12.180 -0.095 3.549 1.00 0.00 N ATOM 122 CA PRO B 11 11.496 1.003 2.898 1.00 0.00 C ATOM 123 C PRO B 11 10.341 1.298 3.850 1.00 0.00 C ATOM 124 O PRO B 11 9.546 0.403 4.149 1.00 0.00 O ATOM 125 CB PRO B 11 11.026 0.463 1.546 1.00 0.00 C ATOM 126 CG PRO B 11 10.857 -1.042 1.771 1.00 0.00 C ATOM 127 CD PRO B 11 11.811 -1.362 2.924 1.00 0.00 C ATOM 0 HA PRO B 11 12.078 1.905 2.711 1.00 0.00 H new ATOM 0 HB2 PRO B 11 10.088 0.926 1.238 1.00 0.00 H new ATOM 0 HB3 PRO B 11 11.755 0.668 0.762 1.00 0.00 H new ATOM 0 HG2 PRO B 11 9.827 -1.293 2.026 1.00 0.00 H new ATOM 0 HG3 PRO B 11 11.111 -1.609 0.875 1.00 0.00 H new ATOM 0 HD2 PRO B 11 11.331 -2.022 3.647 1.00 0.00 H new ATOM 0 HD3 PRO B 11 12.696 -1.881 2.557 1.00 0.00 H new ATOM 135 N VAL B 12 10.271 2.500 4.409 1.00 0.00 N ATOM 136 CA VAL B 12 9.216 2.856 5.327 1.00 0.00 C ATOM 137 C VAL B 12 8.360 3.897 4.631 1.00 0.00 C ATOM 138 O VAL B 12 7.326 3.530 4.084 1.00 0.00 O ATOM 139 CB VAL B 12 9.797 3.272 6.694 1.00 0.00 C ATOM 140 CG1 VAL B 12 9.546 2.168 7.731 1.00 0.00 C ATOM 141 CG2 VAL B 12 11.298 3.613 6.731 1.00 0.00 C ATOM 0 H VAL B 12 10.944 3.246 4.235 1.00 0.00 H new ATOM 0 HA VAL B 12 8.570 2.013 5.575 1.00 0.00 H new ATOM 0 HB VAL B 12 9.271 4.200 6.920 1.00 0.00 H new ATOM 0 HG11 VAL B 12 9.960 2.471 8.693 1.00 0.00 H new ATOM 0 HG12 VAL B 12 8.474 2.002 7.834 1.00 0.00 H new ATOM 0 HG13 VAL B 12 10.026 1.246 7.404 1.00 0.00 H new ATOM 0 HG21 VAL B 12 11.583 3.889 7.746 1.00 0.00 H new ATOM 0 HG22 VAL B 12 11.876 2.745 6.415 1.00 0.00 H new ATOM 0 HG23 VAL B 12 11.498 4.447 6.058 1.00 0.00 H new ATOM 151 N GLU B 13 8.876 5.110 4.441 1.00 0.00 N ATOM 152 CA GLU B 13 8.137 6.193 3.787 1.00 0.00 C ATOM 153 C GLU B 13 7.806 5.853 2.329 1.00 0.00 C ATOM 154 O GLU B 13 6.777 6.273 1.790 1.00 0.00 O ATOM 155 CB GLU B 13 8.974 7.464 3.901 1.00 0.00 C ATOM 156 CG GLU B 13 8.152 8.744 3.709 1.00 0.00 C ATOM 157 CD GLU B 13 8.970 9.973 4.108 1.00 0.00 C ATOM 158 OE1 GLU B 13 9.410 10.064 5.283 1.00 0.00 O ATOM 159 OE2 GLU B 13 9.334 10.780 3.225 1.00 0.00 O ATOM 0 H GLU B 13 9.817 5.371 4.735 1.00 0.00 H new ATOM 0 HA GLU B 13 7.176 6.340 4.280 1.00 0.00 H new ATOM 0 HB2 GLU B 13 9.453 7.490 4.880 1.00 0.00 H new ATOM 0 HB3 GLU B 13 9.770 7.436 3.157 1.00 0.00 H new ATOM 0 HG2 GLU B 13 7.840 8.830 2.668 1.00 0.00 H new ATOM 0 HG3 GLU B 13 7.244 8.694 4.310 1.00 0.00 H new ATOM 166 N ASP B 14 8.651 5.016 1.722 1.00 0.00 N ATOM 167 CA ASP B 14 8.492 4.565 0.349 1.00 0.00 C ATOM 168 C ASP B 14 7.552 3.363 0.245 1.00 0.00 C ATOM 169 O ASP B 14 6.993 3.118 -0.817 1.00 0.00 O ATOM 170 CB ASP B 14 9.860 4.221 -0.244 1.00 0.00 C ATOM 171 CG ASP B 14 9.802 3.844 -1.730 1.00 0.00 C ATOM 172 OD1 ASP B 14 9.184 4.644 -2.471 1.00 0.00 O ATOM 173 OD2 ASP B 14 10.752 3.138 -2.138 1.00 0.00 O ATOM 0 H ASP B 14 9.475 4.630 2.183 1.00 0.00 H new ATOM 0 HA ASP B 14 8.040 5.379 -0.219 1.00 0.00 H new ATOM 0 HB2 ASP B 14 10.527 5.074 -0.119 1.00 0.00 H new ATOM 0 HB3 ASP B 14 10.293 3.393 0.317 1.00 0.00 H new ATOM 178 N LEU B 15 7.356 2.610 1.332 1.00 0.00 N ATOM 179 CA LEU B 15 6.493 1.433 1.346 1.00 0.00 C ATOM 180 C LEU B 15 5.066 1.802 1.728 1.00 0.00 C ATOM 181 O LEU B 15 4.116 1.304 1.116 1.00 0.00 O ATOM 182 CB LEU B 15 7.043 0.392 2.336 1.00 0.00 C ATOM 183 CG LEU B 15 6.230 -0.918 2.339 1.00 0.00 C ATOM 184 CD1 LEU B 15 6.341 -1.682 1.016 1.00 0.00 C ATOM 185 CD2 LEU B 15 6.689 -1.828 3.471 1.00 0.00 C ATOM 0 H LEU B 15 7.796 2.805 2.231 1.00 0.00 H new ATOM 0 HA LEU B 15 6.480 1.011 0.341 1.00 0.00 H new ATOM 0 HB2 LEU B 15 8.080 0.170 2.084 1.00 0.00 H new ATOM 0 HB3 LEU B 15 7.043 0.817 3.340 1.00 0.00 H new ATOM 0 HG LEU B 15 5.188 -0.633 2.481 1.00 0.00 H new ATOM 0 HD11 LEU B 15 5.750 -2.596 1.073 1.00 0.00 H new ATOM 0 HD12 LEU B 15 5.968 -1.058 0.203 1.00 0.00 H new ATOM 0 HD13 LEU B 15 7.384 -1.936 0.829 1.00 0.00 H new ATOM 0 HD21 LEU B 15 6.104 -2.748 3.458 1.00 0.00 H new ATOM 0 HD22 LEU B 15 7.744 -2.067 3.341 1.00 0.00 H new ATOM 0 HD23 LEU B 15 6.547 -1.321 4.426 1.00 0.00 H new ATOM 197 N ILE B 16 4.903 2.656 2.743 1.00 0.00 N ATOM 198 CA ILE B 16 3.589 3.072 3.218 1.00 0.00 C ATOM 199 C ILE B 16 2.759 3.726 2.117 1.00 0.00 C ATOM 200 O ILE B 16 1.554 3.520 2.106 1.00 0.00 O ATOM 201 CB ILE B 16 3.674 3.955 4.479 1.00 0.00 C ATOM 202 CG1 ILE B 16 4.376 5.306 4.215 1.00 0.00 C ATOM 203 CG2 ILE B 16 4.325 3.156 5.619 1.00 0.00 C ATOM 204 CD1 ILE B 16 4.488 6.207 5.450 1.00 0.00 C ATOM 0 H ILE B 16 5.679 3.075 3.255 1.00 0.00 H new ATOM 0 HA ILE B 16 3.065 2.162 3.510 1.00 0.00 H new ATOM 0 HB ILE B 16 2.662 4.223 4.783 1.00 0.00 H new ATOM 0 HG12 ILE B 16 5.376 5.113 3.828 1.00 0.00 H new ATOM 0 HG13 ILE B 16 3.830 5.840 3.437 1.00 0.00 H new ATOM 0 HG21 ILE B 16 4.386 3.779 6.511 1.00 0.00 H new ATOM 0 HG22 ILE B 16 3.724 2.272 5.834 1.00 0.00 H new ATOM 0 HG23 ILE B 16 5.328 2.849 5.322 1.00 0.00 H new ATOM 0 HD11 ILE B 16 4.993 7.134 5.179 1.00 0.00 H new ATOM 0 HD12 ILE B 16 3.491 6.433 5.827 1.00 0.00 H new ATOM 0 HD13 ILE B 16 5.061 5.695 6.223 1.00 0.00 H new ATOM 216 N ARG B 17 3.366 4.380 1.118 1.00 0.00 N ATOM 217 CA ARG B 17 2.593 5.009 0.042 1.00 0.00 C ATOM 218 C ARG B 17 1.808 4.022 -0.807 1.00 0.00 C ATOM 219 O ARG B 17 0.860 4.402 -1.491 1.00 0.00 O ATOM 220 CB ARG B 17 3.467 5.930 -0.825 1.00 0.00 C ATOM 221 CG ARG B 17 4.825 5.342 -1.257 1.00 0.00 C ATOM 222 CD ARG B 17 5.471 6.152 -2.393 1.00 0.00 C ATOM 223 NE ARG B 17 6.931 6.281 -2.268 1.00 0.00 N ATOM 224 CZ ARG B 17 7.638 7.383 -1.972 1.00 0.00 C ATOM 225 NH1 ARG B 17 7.055 8.530 -1.636 1.00 0.00 N ATOM 226 NH2 ARG B 17 8.959 7.323 -2.065 1.00 0.00 N ATOM 0 H ARG B 17 4.377 4.486 1.033 1.00 0.00 H new ATOM 0 HA ARG B 17 1.847 5.626 0.543 1.00 0.00 H new ATOM 0 HB2 ARG B 17 2.906 6.198 -1.720 1.00 0.00 H new ATOM 0 HB3 ARG B 17 3.649 6.853 -0.275 1.00 0.00 H new ATOM 0 HG2 ARG B 17 5.499 5.319 -0.400 1.00 0.00 H new ATOM 0 HG3 ARG B 17 4.686 4.311 -1.581 1.00 0.00 H new ATOM 0 HD2 ARG B 17 5.237 5.677 -3.346 1.00 0.00 H new ATOM 0 HD3 ARG B 17 5.027 7.147 -2.416 1.00 0.00 H new ATOM 0 HE ARG B 17 7.471 5.430 -2.425 1.00 0.00 H new ATOM 0 HH11 ARG B 17 6.038 8.593 -1.597 1.00 0.00 H new ATOM 0 HH12 ARG B 17 7.625 9.347 -1.417 1.00 0.00 H new ATOM 0 HH21 ARG B 17 9.411 6.456 -2.355 1.00 0.00 H new ATOM 0 HH22 ARG B 17 9.523 8.144 -1.847 1.00 0.00 H new ATOM 240 N PHE B 18 2.225 2.766 -0.828 1.00 0.00 N ATOM 241 CA PHE B 18 1.514 1.746 -1.578 1.00 0.00 C ATOM 242 C PHE B 18 0.378 1.221 -0.702 1.00 0.00 C ATOM 243 O PHE B 18 -0.723 0.975 -1.193 1.00 0.00 O ATOM 244 CB PHE B 18 2.473 0.621 -1.973 1.00 0.00 C ATOM 245 CG PHE B 18 3.529 1.073 -2.958 1.00 0.00 C ATOM 246 CD1 PHE B 18 3.191 1.229 -4.313 1.00 0.00 C ATOM 247 CD2 PHE B 18 4.834 1.372 -2.526 1.00 0.00 C ATOM 248 CE1 PHE B 18 4.157 1.666 -5.232 1.00 0.00 C ATOM 249 CE2 PHE B 18 5.798 1.817 -3.446 1.00 0.00 C ATOM 250 CZ PHE B 18 5.460 1.964 -4.799 1.00 0.00 C ATOM 0 H PHE B 18 3.052 2.430 -0.334 1.00 0.00 H new ATOM 0 HA PHE B 18 1.102 2.162 -2.497 1.00 0.00 H new ATOM 0 HB2 PHE B 18 2.959 0.233 -1.078 1.00 0.00 H new ATOM 0 HB3 PHE B 18 1.904 -0.200 -2.408 1.00 0.00 H new ATOM 0 HD1 PHE B 18 2.187 1.012 -4.647 1.00 0.00 H new ATOM 0 HD2 PHE B 18 5.096 1.259 -1.484 1.00 0.00 H new ATOM 0 HE1 PHE B 18 3.898 1.774 -6.275 1.00 0.00 H new ATOM 0 HE2 PHE B 18 6.799 2.046 -3.111 1.00 0.00 H new ATOM 0 HZ PHE B 18 6.200 2.306 -5.507 1.00 0.00 H new ATOM 260 N TYR B 19 0.621 1.103 0.608 1.00 0.00 N ATOM 261 CA TYR B 19 -0.371 0.590 1.537 1.00 0.00 C ATOM 262 C TYR B 19 -1.476 1.590 1.814 1.00 0.00 C ATOM 263 O TYR B 19 -2.642 1.234 1.696 1.00 0.00 O ATOM 264 CB TYR B 19 0.262 0.118 2.849 1.00 0.00 C ATOM 265 CG TYR B 19 -0.451 -1.118 3.351 1.00 0.00 C ATOM 266 CD1 TYR B 19 -0.238 -2.336 2.683 1.00 0.00 C ATOM 267 CD2 TYR B 19 -1.396 -1.040 4.391 1.00 0.00 C ATOM 268 CE1 TYR B 19 -0.951 -3.484 3.058 1.00 0.00 C ATOM 269 CE2 TYR B 19 -2.134 -2.180 4.757 1.00 0.00 C ATOM 270 CZ TYR B 19 -1.915 -3.407 4.085 1.00 0.00 C ATOM 271 OH TYR B 19 -2.645 -4.514 4.379 1.00 0.00 O ATOM 0 H TYR B 19 1.507 1.360 1.044 1.00 0.00 H new ATOM 0 HA TYR B 19 -0.821 -0.273 1.047 1.00 0.00 H new ATOM 0 HB2 TYR B 19 1.319 -0.099 2.695 1.00 0.00 H new ATOM 0 HB3 TYR B 19 0.205 0.910 3.596 1.00 0.00 H new ATOM 0 HD1 TYR B 19 0.479 -2.388 1.877 1.00 0.00 H new ATOM 0 HD2 TYR B 19 -1.554 -0.105 4.908 1.00 0.00 H new ATOM 0 HE1 TYR B 19 -0.763 -4.425 2.562 1.00 0.00 H new ATOM 0 HE2 TYR B 19 -2.866 -2.120 5.549 1.00 0.00 H new ATOM 0 HH TYR B 19 -3.268 -4.311 5.108 1.00 0.00 H new ATOM 281 N ASN B 20 -1.117 2.824 2.167 1.00 0.00 N ATOM 282 CA ASN B 20 -2.018 3.929 2.474 1.00 0.00 C ATOM 283 C ASN B 20 -2.940 4.202 1.293 1.00 0.00 C ATOM 284 O ASN B 20 -4.081 4.615 1.485 1.00 0.00 O ATOM 285 CB ASN B 20 -1.198 5.192 2.791 1.00 0.00 C ATOM 286 CG ASN B 20 -0.558 5.168 4.174 1.00 0.00 C ATOM 287 OD1 ASN B 20 -1.068 4.556 5.109 1.00 0.00 O ATOM 288 ND2 ASN B 20 0.557 5.847 4.359 1.00 0.00 N ATOM 0 H ASN B 20 -0.136 3.092 2.250 1.00 0.00 H new ATOM 0 HA ASN B 20 -2.623 3.660 3.340 1.00 0.00 H new ATOM 0 HB2 ASN B 20 -0.417 5.307 2.039 1.00 0.00 H new ATOM 0 HB3 ASN B 20 -1.846 6.065 2.714 1.00 0.00 H new ATOM 0 HD21 ASN B 20 0.997 5.864 5.279 1.00 0.00 H new ATOM 0 HD22 ASN B 20 0.980 6.355 3.582 1.00 0.00 H new ATOM 295 N ASP B 21 -2.457 3.969 0.075 1.00 0.00 N ATOM 296 CA ASP B 21 -3.214 4.163 -1.149 1.00 0.00 C ATOM 297 C ASP B 21 -4.203 3.018 -1.308 1.00 0.00 C ATOM 298 O ASP B 21 -5.400 3.257 -1.467 1.00 0.00 O ATOM 299 CB ASP B 21 -2.239 4.249 -2.315 1.00 0.00 C ATOM 300 CG ASP B 21 -2.928 4.378 -3.662 1.00 0.00 C ATOM 301 OD1 ASP B 21 -3.866 5.199 -3.790 1.00 0.00 O ATOM 302 OD2 ASP B 21 -2.302 3.894 -4.631 1.00 0.00 O ATOM 0 H ASP B 21 -1.508 3.633 -0.087 1.00 0.00 H new ATOM 0 HA ASP B 21 -3.786 5.090 -1.118 1.00 0.00 H new ATOM 0 HB2 ASP B 21 -1.581 5.105 -2.167 1.00 0.00 H new ATOM 0 HB3 ASP B 21 -1.609 3.359 -2.320 1.00 0.00 H new ATOM 307 N LEU B 22 -3.733 1.771 -1.171 1.00 0.00 N ATOM 308 CA LEU B 22 -4.597 0.593 -1.266 1.00 0.00 C ATOM 309 C LEU B 22 -5.624 0.608 -0.127 1.00 0.00 C ATOM 310 O LEU B 22 -6.704 0.037 -0.279 1.00 0.00 O ATOM 311 CB LEU B 22 -3.761 -0.697 -1.195 1.00 0.00 C ATOM 312 CG LEU B 22 -3.027 -1.040 -2.501 1.00 0.00 C ATOM 313 CD1 LEU B 22 -1.968 -2.116 -2.252 1.00 0.00 C ATOM 314 CD2 LEU B 22 -4.005 -1.539 -3.573 1.00 0.00 C ATOM 0 H LEU B 22 -2.752 1.554 -0.993 1.00 0.00 H new ATOM 0 HA LEU B 22 -5.117 0.620 -2.223 1.00 0.00 H new ATOM 0 HB2 LEU B 22 -3.029 -0.599 -0.394 1.00 0.00 H new ATOM 0 HB3 LEU B 22 -4.415 -1.527 -0.929 1.00 0.00 H new ATOM 0 HG LEU B 22 -2.548 -0.128 -2.857 1.00 0.00 H new ATOM 0 HD11 LEU B 22 -1.458 -2.347 -3.187 1.00 0.00 H new ATOM 0 HD12 LEU B 22 -1.244 -1.752 -1.523 1.00 0.00 H new ATOM 0 HD13 LEU B 22 -2.447 -3.016 -1.868 1.00 0.00 H new ATOM 0 HD21 LEU B 22 -3.456 -1.774 -4.485 1.00 0.00 H new ATOM 0 HD22 LEU B 22 -4.512 -2.435 -3.214 1.00 0.00 H new ATOM 0 HD23 LEU B 22 -4.742 -0.764 -3.782 1.00 0.00 H new ATOM 326 N GLN B 23 -5.319 1.301 0.977 1.00 0.00 N ATOM 327 CA GLN B 23 -6.166 1.447 2.147 1.00 0.00 C ATOM 328 C GLN B 23 -7.425 2.216 1.758 1.00 0.00 C ATOM 329 O GLN B 23 -8.481 1.939 2.311 1.00 0.00 O ATOM 330 CB GLN B 23 -5.408 2.161 3.277 1.00 0.00 C ATOM 331 CG GLN B 23 -5.932 1.836 4.680 1.00 0.00 C ATOM 332 CD GLN B 23 -5.121 2.567 5.755 1.00 0.00 C ATOM 333 OE1 GLN B 23 -3.930 2.833 5.598 1.00 0.00 O ATOM 334 NE2 GLN B 23 -5.733 2.931 6.864 1.00 0.00 N ATOM 0 H GLN B 23 -4.432 1.795 1.074 1.00 0.00 H new ATOM 0 HA GLN B 23 -6.451 0.462 2.516 1.00 0.00 H new ATOM 0 HB2 GLN B 23 -4.354 1.889 3.222 1.00 0.00 H new ATOM 0 HB3 GLN B 23 -5.469 3.238 3.118 1.00 0.00 H new ATOM 0 HG2 GLN B 23 -6.981 2.122 4.755 1.00 0.00 H new ATOM 0 HG3 GLN B 23 -5.881 0.761 4.850 1.00 0.00 H new ATOM 0 HE21 GLN B 23 -6.720 2.712 6.997 1.00 0.00 H new ATOM 0 HE22 GLN B 23 -5.219 3.432 7.589 1.00 0.00 H new ATOM 343 N GLN B 24 -7.354 3.159 0.808 1.00 0.00 N ATOM 344 CA GLN B 24 -8.532 3.903 0.382 1.00 0.00 C ATOM 345 C GLN B 24 -9.513 2.906 -0.236 1.00 0.00 C ATOM 346 O GLN B 24 -10.707 2.933 0.070 1.00 0.00 O ATOM 347 CB GLN B 24 -8.184 5.005 -0.628 1.00 0.00 C ATOM 348 CG GLN B 24 -7.212 6.057 -0.084 1.00 0.00 C ATOM 349 CD GLN B 24 -7.086 7.226 -1.055 1.00 0.00 C ATOM 350 OE1 GLN B 24 -6.272 7.211 -1.972 1.00 0.00 O ATOM 351 NE2 GLN B 24 -7.952 8.217 -0.956 1.00 0.00 N ATOM 0 H GLN B 24 -6.494 3.419 0.326 1.00 0.00 H new ATOM 0 HA GLN B 24 -8.973 4.401 1.245 1.00 0.00 H new ATOM 0 HB2 GLN B 24 -7.749 4.547 -1.516 1.00 0.00 H new ATOM 0 HB3 GLN B 24 -9.103 5.500 -0.942 1.00 0.00 H new ATOM 0 HG2 GLN B 24 -7.562 6.417 0.883 1.00 0.00 H new ATOM 0 HG3 GLN B 24 -6.233 5.606 0.079 1.00 0.00 H new ATOM 0 HE21 GLN B 24 -8.629 8.229 -0.193 1.00 0.00 H new ATOM 0 HE22 GLN B 24 -7.945 8.971 -1.643 1.00 0.00 H new ATOM 360 N TYR B 25 -9.027 2.009 -1.098 1.00 0.00 N ATOM 361 CA TYR B 25 -9.845 0.985 -1.745 1.00 0.00 C ATOM 362 C TYR B 25 -10.269 -0.084 -0.730 1.00 0.00 C ATOM 363 O TYR B 25 -11.085 -0.935 -1.061 1.00 0.00 O ATOM 364 CB TYR B 25 -9.076 0.398 -2.943 1.00 0.00 C ATOM 365 CG TYR B 25 -9.946 -0.290 -3.982 1.00 0.00 C ATOM 366 CD1 TYR B 25 -10.715 0.480 -4.875 1.00 0.00 C ATOM 367 CD2 TYR B 25 -9.959 -1.693 -4.094 1.00 0.00 C ATOM 368 CE1 TYR B 25 -11.505 -0.144 -5.857 1.00 0.00 C ATOM 369 CE2 TYR B 25 -10.756 -2.326 -5.061 1.00 0.00 C ATOM 370 CZ TYR B 25 -11.539 -1.553 -5.943 1.00 0.00 C ATOM 371 OH TYR B 25 -12.349 -2.152 -6.857 1.00 0.00 O ATOM 0 H TYR B 25 -8.044 1.975 -1.368 1.00 0.00 H new ATOM 0 HA TYR B 25 -10.764 1.428 -2.128 1.00 0.00 H new ATOM 0 HB2 TYR B 25 -8.520 1.200 -3.428 1.00 0.00 H new ATOM 0 HB3 TYR B 25 -8.343 -0.318 -2.571 1.00 0.00 H new ATOM 0 HD1 TYR B 25 -10.698 1.558 -4.805 1.00 0.00 H new ATOM 0 HD2 TYR B 25 -9.350 -2.288 -3.430 1.00 0.00 H new ATOM 0 HE1 TYR B 25 -12.085 0.454 -6.545 1.00 0.00 H new ATOM 0 HE2 TYR B 25 -10.769 -3.404 -5.129 1.00 0.00 H new ATOM 0 HH TYR B 25 -12.255 -3.125 -6.789 1.00 0.00 H new ATOM 381 N LEU B 26 -9.720 -0.088 0.490 1.00 0.00 N ATOM 382 CA LEU B 26 -10.025 -1.003 1.569 1.00 0.00 C ATOM 383 C LEU B 26 -10.841 -0.342 2.686 1.00 0.00 C ATOM 384 O LEU B 26 -11.209 -1.012 3.642 1.00 0.00 O ATOM 385 CB LEU B 26 -8.710 -1.718 1.946 1.00 0.00 C ATOM 386 CG LEU B 26 -8.550 -2.297 3.352 1.00 0.00 C ATOM 387 CD1 LEU B 26 -9.414 -3.548 3.574 1.00 0.00 C ATOM 388 CD2 LEU B 26 -7.086 -2.675 3.608 1.00 0.00 C ATOM 0 H LEU B 26 -9.009 0.594 0.755 1.00 0.00 H new ATOM 0 HA LEU B 26 -10.719 -1.789 1.271 1.00 0.00 H new ATOM 0 HB2 LEU B 26 -8.566 -2.534 1.237 1.00 0.00 H new ATOM 0 HB3 LEU B 26 -7.896 -1.011 1.788 1.00 0.00 H new ATOM 0 HG LEU B 26 -8.877 -1.521 4.044 1.00 0.00 H new ATOM 0 HD11 LEU B 26 -9.263 -3.919 4.588 1.00 0.00 H new ATOM 0 HD12 LEU B 26 -10.465 -3.294 3.433 1.00 0.00 H new ATOM 0 HD13 LEU B 26 -9.128 -4.319 2.859 1.00 0.00 H new ATOM 0 HD21 LEU B 26 -6.987 -3.086 4.613 1.00 0.00 H new ATOM 0 HD22 LEU B 26 -6.770 -3.420 2.878 1.00 0.00 H new ATOM 0 HD23 LEU B 26 -6.460 -1.788 3.515 1.00 0.00 H new ATOM 400 N ASN B 27 -11.112 0.961 2.597 1.00 0.00 N ATOM 401 CA ASN B 27 -11.894 1.720 3.576 1.00 0.00 C ATOM 402 C ASN B 27 -13.175 2.244 2.933 1.00 0.00 C ATOM 403 O ASN B 27 -14.252 2.210 3.520 1.00 0.00 O ATOM 404 CB ASN B 27 -11.062 2.898 4.106 1.00 0.00 C ATOM 405 CG ASN B 27 -11.872 3.803 5.033 1.00 0.00 C ATOM 406 OD1 ASN B 27 -12.653 3.358 5.862 1.00 0.00 O ATOM 407 ND2 ASN B 27 -11.815 5.109 4.843 1.00 0.00 N ATOM 0 H ASN B 27 -10.784 1.534 1.820 1.00 0.00 H new ATOM 0 HA ASN B 27 -12.156 1.062 4.404 1.00 0.00 H new ATOM 0 HB2 ASN B 27 -10.193 2.516 4.642 1.00 0.00 H new ATOM 0 HB3 ASN B 27 -10.687 3.483 3.266 1.00 0.00 H new ATOM 0 HD21 ASN B 27 -12.417 5.730 5.384 1.00 0.00 H new ATOM 0 HD22 ASN B 27 -11.169 5.497 4.155 1.00 0.00 H new ATOM 414 N VAL B 28 -13.073 2.731 1.698 1.00 0.00 N ATOM 415 CA VAL B 28 -14.221 3.286 0.980 1.00 0.00 C ATOM 416 C VAL B 28 -15.119 2.149 0.491 1.00 0.00 C ATOM 417 O VAL B 28 -16.342 2.302 0.407 1.00 0.00 O ATOM 418 CB VAL B 28 -13.723 4.200 -0.164 1.00 0.00 C ATOM 419 CG1 VAL B 28 -14.857 4.846 -0.971 1.00 0.00 C ATOM 420 CG2 VAL B 28 -12.863 5.357 0.374 1.00 0.00 C ATOM 0 H VAL B 28 -12.201 2.753 1.170 1.00 0.00 H new ATOM 0 HA VAL B 28 -14.826 3.905 1.642 1.00 0.00 H new ATOM 0 HB VAL B 28 -13.149 3.534 -0.808 1.00 0.00 H new ATOM 0 HG11 VAL B 28 -14.434 5.473 -1.756 1.00 0.00 H new ATOM 0 HG12 VAL B 28 -15.473 4.067 -1.421 1.00 0.00 H new ATOM 0 HG13 VAL B 28 -15.471 5.457 -0.310 1.00 0.00 H new ATOM 0 HG21 VAL B 28 -12.530 5.979 -0.456 1.00 0.00 H new ATOM 0 HG22 VAL B 28 -13.454 5.959 1.064 1.00 0.00 H new ATOM 0 HG23 VAL B 28 -11.995 4.953 0.896 1.00 0.00 H new ATOM 430 N VAL B 29 -14.531 0.989 0.197 1.00 0.00 N ATOM 431 CA VAL B 29 -15.265 -0.163 -0.287 1.00 0.00 C ATOM 432 C VAL B 29 -16.078 -0.781 0.850 1.00 0.00 C ATOM 433 O VAL B 29 -17.304 -0.888 0.784 1.00 0.00 O ATOM 434 CB VAL B 29 -14.257 -1.096 -0.999 1.00 0.00 C ATOM 435 CG1 VAL B 29 -13.660 -2.229 -0.159 1.00 0.00 C ATOM 436 CG2 VAL B 29 -14.904 -1.687 -2.251 1.00 0.00 C ATOM 0 H VAL B 29 -13.528 0.829 0.291 1.00 0.00 H new ATOM 0 HA VAL B 29 -16.019 0.093 -1.031 1.00 0.00 H new ATOM 0 HB VAL B 29 -13.411 -0.450 -1.233 1.00 0.00 H new ATOM 0 HG11 VAL B 29 -12.970 -2.811 -0.770 1.00 0.00 H new ATOM 0 HG12 VAL B 29 -13.124 -1.808 0.692 1.00 0.00 H new ATOM 0 HG13 VAL B 29 -14.460 -2.876 0.200 1.00 0.00 H new ATOM 0 HG21 VAL B 29 -14.193 -2.344 -2.752 1.00 0.00 H new ATOM 0 HG22 VAL B 29 -15.789 -2.257 -1.969 1.00 0.00 H new ATOM 0 HG23 VAL B 29 -15.192 -0.881 -2.927 1.00 0.00 H new ATOM 446 N THR B 30 -15.402 -1.029 1.962 1.00 0.00 N ATOM 447 CA THR B 30 -15.930 -1.623 3.173 1.00 0.00 C ATOM 448 C THR B 30 -17.005 -0.777 3.834 1.00 0.00 C ATOM 449 O THR B 30 -18.011 -1.338 4.263 1.00 0.00 O ATOM 450 CB THR B 30 -14.774 -1.901 4.125 1.00 0.00 C ATOM 451 OG1 THR B 30 -13.965 -0.756 4.182 1.00 0.00 O ATOM 452 CG2 THR B 30 -13.904 -3.079 3.673 1.00 0.00 C ATOM 0 H THR B 30 -14.410 -0.806 2.044 1.00 0.00 H new ATOM 0 HA THR B 30 -16.425 -2.557 2.906 1.00 0.00 H new ATOM 0 HB THR B 30 -15.199 -2.155 5.096 1.00 0.00 H new ATOM 0 HG1 THR B 30 -13.042 -0.996 3.959 1.00 0.00 H new ATOM 0 HG21 THR B 30 -13.096 -3.231 4.389 1.00 0.00 H new ATOM 0 HG22 THR B 30 -14.513 -3.981 3.617 1.00 0.00 H new ATOM 0 HG23 THR B 30 -13.482 -2.864 2.691 1.00 0.00 H new ATOM 460 N ARG B 31 -16.935 0.555 3.733 1.00 0.00 N ATOM 461 CA ARG B 31 -17.962 1.420 4.330 1.00 0.00 C ATOM 462 C ARG B 31 -19.327 1.211 3.663 1.00 0.00 C ATOM 463 O ARG B 31 -20.338 1.730 4.126 1.00 0.00 O ATOM 464 CB ARG B 31 -17.530 2.890 4.273 1.00 0.00 C ATOM 465 CG ARG B 31 -18.201 3.772 5.342 1.00 0.00 C ATOM 466 CD ARG B 31 -17.852 5.222 5.018 1.00 0.00 C ATOM 467 NE ARG B 31 -18.432 6.195 5.953 1.00 0.00 N ATOM 468 CZ ARG B 31 -18.813 7.437 5.617 1.00 0.00 C ATOM 469 NH1 ARG B 31 -18.562 7.936 4.406 1.00 0.00 N ATOM 470 NH2 ARG B 31 -19.445 8.186 6.510 1.00 0.00 N ATOM 0 H ARG B 31 -16.188 1.054 3.250 1.00 0.00 H new ATOM 0 HA ARG B 31 -18.070 1.141 5.378 1.00 0.00 H new ATOM 0 HB2 ARG B 31 -16.448 2.947 4.394 1.00 0.00 H new ATOM 0 HB3 ARG B 31 -17.762 3.290 3.286 1.00 0.00 H new ATOM 0 HG2 ARG B 31 -19.281 3.627 5.338 1.00 0.00 H new ATOM 0 HG3 ARG B 31 -17.847 3.505 6.338 1.00 0.00 H new ATOM 0 HD2 ARG B 31 -16.768 5.334 5.018 1.00 0.00 H new ATOM 0 HD3 ARG B 31 -18.196 5.452 4.009 1.00 0.00 H new ATOM 0 HE ARG B 31 -18.553 5.907 6.924 1.00 0.00 H new ATOM 0 HH11 ARG B 31 -18.071 7.371 3.713 1.00 0.00 H new ATOM 0 HH12 ARG B 31 -18.861 8.883 4.173 1.00 0.00 H new ATOM 0 HH21 ARG B 31 -19.637 7.817 7.441 1.00 0.00 H new ATOM 0 HH22 ARG B 31 -19.739 9.132 6.266 1.00 0.00 H new ATOM 484 N HIS B 32 -19.370 0.438 2.580 1.00 0.00 N ATOM 485 CA HIS B 32 -20.542 0.094 1.819 1.00 0.00 C ATOM 486 C HIS B 32 -20.619 -1.411 1.491 1.00 0.00 C ATOM 487 O HIS B 32 -21.541 -1.798 0.763 1.00 0.00 O ATOM 488 CB HIS B 32 -20.578 1.009 0.586 1.00 0.00 C ATOM 489 CG HIS B 32 -21.530 2.166 0.733 1.00 0.00 C ATOM 490 ND1 HIS B 32 -22.837 2.208 0.293 1.00 0.00 N ATOM 491 CD2 HIS B 32 -21.262 3.347 1.367 1.00 0.00 C ATOM 492 CE1 HIS B 32 -23.358 3.385 0.674 1.00 0.00 C ATOM 493 NE2 HIS B 32 -22.434 4.115 1.328 1.00 0.00 N ATOM 0 H HIS B 32 -18.526 0.014 2.196 1.00 0.00 H new ATOM 0 HA HIS B 32 -21.442 0.265 2.410 1.00 0.00 H new ATOM 0 HB2 HIS B 32 -19.576 1.393 0.398 1.00 0.00 H new ATOM 0 HB3 HIS B 32 -20.863 0.421 -0.286 1.00 0.00 H new ATOM 0 HD2 HIS B 32 -20.322 3.635 1.815 1.00 0.00 H new ATOM 0 HE1 HIS B 32 -24.373 3.701 0.483 1.00 0.00 H new ATOM 0 HE2 HIS B 32 -22.563 5.048 1.720 1.00 0.00 H new ATOM 501 N ARG B 33 -19.695 -2.255 1.982 1.00 0.00 N ATOM 502 CA ARG B 33 -19.646 -3.714 1.741 1.00 0.00 C ATOM 503 C ARG B 33 -18.670 -4.459 2.687 1.00 0.00 C ATOM 504 O ARG B 33 -17.960 -5.364 2.246 1.00 0.00 O ATOM 505 CB ARG B 33 -19.321 -3.994 0.249 1.00 0.00 C ATOM 506 CG ARG B 33 -19.752 -5.396 -0.233 1.00 0.00 C ATOM 507 CD ARG B 33 -19.475 -5.635 -1.725 1.00 0.00 C ATOM 508 NE ARG B 33 -19.538 -7.066 -2.061 1.00 0.00 N ATOM 509 CZ ARG B 33 -19.180 -7.631 -3.222 1.00 0.00 C ATOM 510 NH1 ARG B 33 -18.859 -6.897 -4.286 1.00 0.00 N ATOM 511 NH2 ARG B 33 -19.148 -8.950 -3.317 1.00 0.00 N ATOM 0 H ARG B 33 -18.934 -1.932 2.579 1.00 0.00 H new ATOM 0 HA ARG B 33 -20.634 -4.113 1.971 1.00 0.00 H new ATOM 0 HB2 ARG B 33 -19.813 -3.242 -0.367 1.00 0.00 H new ATOM 0 HB3 ARG B 33 -18.248 -3.881 0.094 1.00 0.00 H new ATOM 0 HG2 ARG B 33 -19.228 -6.151 0.353 1.00 0.00 H new ATOM 0 HG3 ARG B 33 -20.817 -5.527 -0.042 1.00 0.00 H new ATOM 0 HD2 ARG B 33 -20.202 -5.087 -2.324 1.00 0.00 H new ATOM 0 HD3 ARG B 33 -18.491 -5.243 -1.981 1.00 0.00 H new ATOM 0 HE ARG B 33 -19.890 -7.692 -1.336 1.00 0.00 H new ATOM 0 HH11 ARG B 33 -18.882 -5.879 -4.229 1.00 0.00 H new ATOM 0 HH12 ARG B 33 -18.590 -7.353 -5.158 1.00 0.00 H new ATOM 0 HH21 ARG B 33 -19.394 -9.525 -2.512 1.00 0.00 H new ATOM 0 HH22 ARG B 33 -18.877 -9.392 -4.196 1.00 0.00 H new ATOM 525 N TYR B 34 -18.490 -4.037 3.944 1.00 0.00 N ATOM 526 CA TYR B 34 -17.584 -4.734 4.860 1.00 0.00 C ATOM 527 C TYR B 34 -18.076 -6.177 5.033 1.00 0.00 C ATOM 528 O TYR B 34 -19.271 -6.457 4.991 1.00 0.00 O ATOM 529 CB TYR B 34 -17.488 -4.023 6.223 1.00 0.00 C ATOM 530 CG TYR B 34 -16.563 -4.740 7.197 1.00 0.00 C ATOM 531 CD1 TYR B 34 -15.169 -4.537 7.137 1.00 0.00 C ATOM 532 CD2 TYR B 34 -17.086 -5.701 8.084 1.00 0.00 C ATOM 533 CE1 TYR B 34 -14.302 -5.323 7.916 1.00 0.00 C ATOM 534 CE2 TYR B 34 -16.225 -6.501 8.854 1.00 0.00 C ATOM 535 CZ TYR B 34 -14.827 -6.327 8.759 1.00 0.00 C ATOM 536 OH TYR B 34 -13.998 -7.160 9.444 1.00 0.00 O ATOM 0 H TYR B 34 -18.956 -3.224 4.346 1.00 0.00 H new ATOM 0 HA TYR B 34 -16.581 -4.731 4.434 1.00 0.00 H new ATOM 0 HB2 TYR B 34 -17.131 -3.004 6.072 1.00 0.00 H new ATOM 0 HB3 TYR B 34 -18.484 -3.950 6.661 1.00 0.00 H new ATOM 0 HD1 TYR B 34 -14.765 -3.773 6.489 1.00 0.00 H new ATOM 0 HD2 TYR B 34 -18.155 -5.824 8.173 1.00 0.00 H new ATOM 0 HE1 TYR B 34 -13.235 -5.159 7.870 1.00 0.00 H new ATOM 0 HE2 TYR B 34 -16.632 -7.249 9.518 1.00 0.00 H new ATOM 0 HH TYR B 34 -14.531 -7.788 9.975 1.00 0.00 H new