USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=5 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 Set 1.1: B 20 ASN : amide:sc= 1.19 K(o=1.2,f=-0.56) USER MOD Set 1.2: B 23 GLN :FLIP amide:sc= -0.0088 F(o=0.065,f=1.2) USER MOD Single : B 19 TYR OH : rot 180:sc= 0 USER MOD Single : B 24 GLN : amide:sc= 0 X(o=0,f=-0.21) USER MOD Single : B 25 TYR OH : rot 180:sc= 0 USER MOD Single : B 27 ASN : amide:sc= 0 X(o=0,f=-0.0041) USER MOD Single : B 30 THR OG1 : rot -83:sc= 1.09 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 12.665 6.044 5.682 1.00 0.00 N ATOM 122 CA PRO B 11 12.060 6.982 4.729 1.00 0.00 C ATOM 123 C PRO B 11 10.583 6.478 4.618 1.00 0.00 C ATOM 124 O PRO B 11 10.061 6.189 3.541 1.00 0.00 O ATOM 125 CB PRO B 11 12.861 6.795 3.432 1.00 0.00 C ATOM 126 CG PRO B 11 13.266 5.326 3.490 1.00 0.00 C ATOM 127 CD PRO B 11 13.548 5.121 4.974 1.00 0.00 C ATOM 0 HA PRO B 11 12.070 8.040 4.989 1.00 0.00 H new ATOM 0 HB2 PRO B 11 12.259 7.013 2.550 1.00 0.00 H new ATOM 0 HB3 PRO B 11 13.730 7.452 3.395 1.00 0.00 H new ATOM 0 HG2 PRO B 11 12.471 4.671 3.134 1.00 0.00 H new ATOM 0 HG3 PRO B 11 14.145 5.123 2.878 1.00 0.00 H new ATOM 0 HD2 PRO B 11 13.353 4.090 5.270 1.00 0.00 H new ATOM 0 HD3 PRO B 11 14.593 5.326 5.205 1.00 0.00 H new ATOM 135 N VAL B 12 9.991 6.175 5.785 1.00 0.00 N ATOM 136 CA VAL B 12 8.675 5.634 6.086 1.00 0.00 C ATOM 137 C VAL B 12 7.521 6.508 5.612 1.00 0.00 C ATOM 138 O VAL B 12 6.586 5.965 5.034 1.00 0.00 O ATOM 139 CB VAL B 12 8.602 5.356 7.611 1.00 0.00 C ATOM 140 CG1 VAL B 12 7.315 4.680 8.082 1.00 0.00 C ATOM 141 CG2 VAL B 12 9.734 4.441 8.092 1.00 0.00 C ATOM 0 H VAL B 12 10.505 6.330 6.652 1.00 0.00 H new ATOM 0 HA VAL B 12 8.554 4.708 5.525 1.00 0.00 H new ATOM 0 HB VAL B 12 8.668 6.359 8.032 1.00 0.00 H new ATOM 0 HG11 VAL B 12 7.358 4.527 9.160 1.00 0.00 H new ATOM 0 HG12 VAL B 12 6.462 5.313 7.839 1.00 0.00 H new ATOM 0 HG13 VAL B 12 7.206 3.717 7.583 1.00 0.00 H new ATOM 0 HG21 VAL B 12 9.638 4.277 9.165 1.00 0.00 H new ATOM 0 HG22 VAL B 12 9.675 3.485 7.572 1.00 0.00 H new ATOM 0 HG23 VAL B 12 10.695 4.910 7.881 1.00 0.00 H new ATOM 151 N GLU B 13 7.623 7.833 5.693 1.00 0.00 N ATOM 152 CA GLU B 13 6.556 8.746 5.284 1.00 0.00 C ATOM 153 C GLU B 13 6.094 8.576 3.835 1.00 0.00 C ATOM 154 O GLU B 13 4.914 8.790 3.549 1.00 0.00 O ATOM 155 CB GLU B 13 6.979 10.202 5.575 1.00 0.00 C ATOM 156 CG GLU B 13 8.197 10.639 4.742 1.00 0.00 C ATOM 157 CD GLU B 13 8.827 11.954 5.202 1.00 0.00 C ATOM 158 OE1 GLU B 13 9.670 11.901 6.130 1.00 0.00 O ATOM 159 OE2 GLU B 13 8.708 12.985 4.497 1.00 0.00 O ATOM 0 H GLU B 13 8.454 8.307 6.047 1.00 0.00 H new ATOM 0 HA GLU B 13 5.681 8.487 5.881 1.00 0.00 H new ATOM 0 HB2 GLU B 13 6.142 10.869 5.367 1.00 0.00 H new ATOM 0 HB3 GLU B 13 7.212 10.304 6.635 1.00 0.00 H new ATOM 0 HG2 GLU B 13 8.952 9.853 4.781 1.00 0.00 H new ATOM 0 HG3 GLU B 13 7.894 10.738 3.700 1.00 0.00 H new ATOM 166 N ASP B 14 6.970 8.114 2.941 1.00 0.00 N ATOM 167 CA ASP B 14 6.649 7.891 1.529 1.00 0.00 C ATOM 168 C ASP B 14 6.466 6.406 1.226 1.00 0.00 C ATOM 169 O ASP B 14 6.077 6.040 0.117 1.00 0.00 O ATOM 170 CB ASP B 14 7.730 8.513 0.643 1.00 0.00 C ATOM 171 CG ASP B 14 7.660 10.029 0.694 1.00 0.00 C ATOM 172 OD1 ASP B 14 6.609 10.589 0.303 1.00 0.00 O ATOM 173 OD2 ASP B 14 8.581 10.663 1.254 1.00 0.00 O ATOM 0 H ASP B 14 7.934 7.881 3.179 1.00 0.00 H new ATOM 0 HA ASP B 14 5.699 8.379 1.310 1.00 0.00 H new ATOM 0 HB2 ASP B 14 8.714 8.178 0.972 1.00 0.00 H new ATOM 0 HB3 ASP B 14 7.605 8.173 -0.385 1.00 0.00 H new ATOM 178 N LEU B 15 6.803 5.545 2.188 1.00 0.00 N ATOM 179 CA LEU B 15 6.686 4.099 2.106 1.00 0.00 C ATOM 180 C LEU B 15 5.281 3.712 2.557 1.00 0.00 C ATOM 181 O LEU B 15 4.630 2.884 1.911 1.00 0.00 O ATOM 182 CB LEU B 15 7.771 3.461 2.993 1.00 0.00 C ATOM 183 CG LEU B 15 7.899 1.933 2.891 1.00 0.00 C ATOM 184 CD1 LEU B 15 8.191 1.428 1.476 1.00 0.00 C ATOM 185 CD2 LEU B 15 9.033 1.475 3.814 1.00 0.00 C ATOM 0 H LEU B 15 7.181 5.857 3.083 1.00 0.00 H new ATOM 0 HA LEU B 15 6.835 3.740 1.088 1.00 0.00 H new ATOM 0 HB2 LEU B 15 8.732 3.906 2.737 1.00 0.00 H new ATOM 0 HB3 LEU B 15 7.566 3.722 4.031 1.00 0.00 H new ATOM 0 HG LEU B 15 6.934 1.517 3.182 1.00 0.00 H new ATOM 0 HD11 LEU B 15 8.267 0.341 1.486 1.00 0.00 H new ATOM 0 HD12 LEU B 15 7.384 1.729 0.808 1.00 0.00 H new ATOM 0 HD13 LEU B 15 9.131 1.854 1.124 1.00 0.00 H new ATOM 0 HD21 LEU B 15 9.137 0.392 3.753 1.00 0.00 H new ATOM 0 HD22 LEU B 15 9.966 1.947 3.506 1.00 0.00 H new ATOM 0 HD23 LEU B 15 8.804 1.760 4.841 1.00 0.00 H new ATOM 197 N ILE B 16 4.764 4.345 3.616 1.00 0.00 N ATOM 198 CA ILE B 16 3.429 4.029 4.095 1.00 0.00 C ATOM 199 C ILE B 16 2.397 4.551 3.103 1.00 0.00 C ATOM 200 O ILE B 16 1.519 3.779 2.729 1.00 0.00 O ATOM 201 CB ILE B 16 3.191 4.492 5.550 1.00 0.00 C ATOM 202 CG1 ILE B 16 3.205 6.026 5.737 1.00 0.00 C ATOM 203 CG2 ILE B 16 4.187 3.748 6.457 1.00 0.00 C ATOM 204 CD1 ILE B 16 2.978 6.458 7.190 1.00 0.00 C ATOM 0 H ILE B 16 5.248 5.069 4.147 1.00 0.00 H new ATOM 0 HA ILE B 16 3.319 2.946 4.144 1.00 0.00 H new ATOM 0 HB ILE B 16 2.174 4.229 5.840 1.00 0.00 H new ATOM 0 HG12 ILE B 16 4.162 6.419 5.393 1.00 0.00 H new ATOM 0 HG13 ILE B 16 2.433 6.470 5.108 1.00 0.00 H new ATOM 0 HG21 ILE B 16 4.039 4.058 7.491 1.00 0.00 H new ATOM 0 HG22 ILE B 16 4.023 2.674 6.373 1.00 0.00 H new ATOM 0 HG23 ILE B 16 5.206 3.984 6.150 1.00 0.00 H new ATOM 0 HD11 ILE B 16 2.999 7.546 7.254 1.00 0.00 H new ATOM 0 HD12 ILE B 16 2.009 6.093 7.531 1.00 0.00 H new ATOM 0 HD13 ILE B 16 3.764 6.042 7.820 1.00 0.00 H new ATOM 216 N ARG B 17 2.572 5.745 2.520 1.00 0.00 N ATOM 217 CA ARG B 17 1.591 6.281 1.570 1.00 0.00 C ATOM 218 C ARG B 17 1.436 5.449 0.304 1.00 0.00 C ATOM 219 O ARG B 17 0.364 5.422 -0.293 1.00 0.00 O ATOM 220 CB ARG B 17 1.943 7.743 1.253 1.00 0.00 C ATOM 221 CG ARG B 17 0.874 8.424 0.379 1.00 0.00 C ATOM 222 CD ARG B 17 1.059 9.941 0.299 1.00 0.00 C ATOM 223 NE ARG B 17 0.875 10.544 1.625 1.00 0.00 N ATOM 224 CZ ARG B 17 1.270 11.750 2.031 1.00 0.00 C ATOM 225 NH1 ARG B 17 1.876 12.607 1.218 1.00 0.00 N ATOM 226 NH2 ARG B 17 1.008 12.112 3.279 1.00 0.00 N ATOM 0 H ARG B 17 3.375 6.351 2.688 1.00 0.00 H new ATOM 0 HA ARG B 17 0.613 6.232 2.049 1.00 0.00 H new ATOM 0 HB2 ARG B 17 2.055 8.298 2.185 1.00 0.00 H new ATOM 0 HB3 ARG B 17 2.905 7.780 0.742 1.00 0.00 H new ATOM 0 HG2 ARG B 17 0.910 8.004 -0.626 1.00 0.00 H new ATOM 0 HG3 ARG B 17 -0.114 8.203 0.782 1.00 0.00 H new ATOM 0 HD2 ARG B 17 2.054 10.174 -0.080 1.00 0.00 H new ATOM 0 HD3 ARG B 17 0.343 10.366 -0.404 1.00 0.00 H new ATOM 0 HE ARG B 17 0.388 9.973 2.316 1.00 0.00 H new ATOM 0 HH11 ARG B 17 2.053 12.350 0.247 1.00 0.00 H new ATOM 0 HH12 ARG B 17 2.164 13.522 1.565 1.00 0.00 H new ATOM 0 HH21 ARG B 17 0.515 11.473 3.903 1.00 0.00 H new ATOM 0 HH22 ARG B 17 1.299 13.030 3.616 1.00 0.00 H new ATOM 240 N PHE B 18 2.476 4.715 -0.055 1.00 0.00 N ATOM 241 CA PHE B 18 2.459 3.864 -1.230 1.00 0.00 C ATOM 242 C PHE B 18 1.627 2.610 -0.964 1.00 0.00 C ATOM 243 O PHE B 18 0.894 2.143 -1.833 1.00 0.00 O ATOM 244 CB PHE B 18 3.897 3.474 -1.587 1.00 0.00 C ATOM 245 CG PHE B 18 3.971 2.573 -2.800 1.00 0.00 C ATOM 246 CD1 PHE B 18 3.684 3.100 -4.071 1.00 0.00 C ATOM 247 CD2 PHE B 18 4.277 1.205 -2.665 1.00 0.00 C ATOM 248 CE1 PHE B 18 3.754 2.281 -5.207 1.00 0.00 C ATOM 249 CE2 PHE B 18 4.299 0.376 -3.800 1.00 0.00 C ATOM 250 CZ PHE B 18 4.055 0.915 -5.076 1.00 0.00 C ATOM 0 H PHE B 18 3.356 4.693 0.461 1.00 0.00 H new ATOM 0 HA PHE B 18 2.009 4.405 -2.062 1.00 0.00 H new ATOM 0 HB2 PHE B 18 4.479 4.377 -1.773 1.00 0.00 H new ATOM 0 HB3 PHE B 18 4.355 2.970 -0.736 1.00 0.00 H new ATOM 0 HD1 PHE B 18 3.409 4.139 -4.173 1.00 0.00 H new ATOM 0 HD2 PHE B 18 4.495 0.793 -1.691 1.00 0.00 H new ATOM 0 HE1 PHE B 18 3.576 2.702 -6.186 1.00 0.00 H new ATOM 0 HE2 PHE B 18 4.504 -0.679 -3.692 1.00 0.00 H new ATOM 0 HZ PHE B 18 4.099 0.282 -5.950 1.00 0.00 H new ATOM 260 N TYR B 19 1.742 2.054 0.242 1.00 0.00 N ATOM 261 CA TYR B 19 1.034 0.842 0.629 1.00 0.00 C ATOM 262 C TYR B 19 -0.399 1.119 1.067 1.00 0.00 C ATOM 263 O TYR B 19 -1.306 0.331 0.790 1.00 0.00 O ATOM 264 CB TYR B 19 1.820 0.182 1.767 1.00 0.00 C ATOM 265 CG TYR B 19 1.585 -1.310 1.916 1.00 0.00 C ATOM 266 CD1 TYR B 19 1.831 -2.184 0.838 1.00 0.00 C ATOM 267 CD2 TYR B 19 1.144 -1.832 3.145 1.00 0.00 C ATOM 268 CE1 TYR B 19 1.633 -3.569 0.986 1.00 0.00 C ATOM 269 CE2 TYR B 19 0.957 -3.215 3.301 1.00 0.00 C ATOM 270 CZ TYR B 19 1.198 -4.092 2.223 1.00 0.00 C ATOM 271 OH TYR B 19 0.996 -5.424 2.390 1.00 0.00 O ATOM 0 H TYR B 19 2.333 2.437 0.980 1.00 0.00 H new ATOM 0 HA TYR B 19 0.968 0.182 -0.236 1.00 0.00 H new ATOM 0 HB2 TYR B 19 2.884 0.354 1.604 1.00 0.00 H new ATOM 0 HB3 TYR B 19 1.558 0.673 2.704 1.00 0.00 H new ATOM 0 HD1 TYR B 19 2.173 -1.788 -0.107 1.00 0.00 H new ATOM 0 HD2 TYR B 19 0.948 -1.166 3.973 1.00 0.00 H new ATOM 0 HE1 TYR B 19 1.814 -4.232 0.153 1.00 0.00 H new ATOM 0 HE2 TYR B 19 0.627 -3.609 4.251 1.00 0.00 H new ATOM 0 HH TYR B 19 0.699 -5.597 3.308 1.00 0.00 H new ATOM 281 N ASN B 20 -0.600 2.228 1.774 1.00 0.00 N ATOM 282 CA ASN B 20 -1.892 2.647 2.291 1.00 0.00 C ATOM 283 C ASN B 20 -2.854 3.008 1.162 1.00 0.00 C ATOM 284 O ASN B 20 -4.061 2.973 1.385 1.00 0.00 O ATOM 285 CB ASN B 20 -1.737 3.792 3.306 1.00 0.00 C ATOM 286 CG ASN B 20 -1.313 3.292 4.684 1.00 0.00 C ATOM 287 OD1 ASN B 20 -2.112 3.145 5.606 1.00 0.00 O ATOM 288 ND2 ASN B 20 -0.066 2.903 4.831 1.00 0.00 N ATOM 0 H ASN B 20 0.154 2.875 2.007 1.00 0.00 H new ATOM 0 HA ASN B 20 -2.331 1.802 2.822 1.00 0.00 H new ATOM 0 HB2 ASN B 20 -0.998 4.504 2.937 1.00 0.00 H new ATOM 0 HB3 ASN B 20 -2.682 4.329 3.392 1.00 0.00 H new ATOM 0 HD21 ASN B 20 0.236 2.480 5.709 1.00 0.00 H new ATOM 0 HD22 ASN B 20 0.599 3.024 4.067 1.00 0.00 H new ATOM 295 N ASP B 21 -2.359 3.312 -0.043 1.00 0.00 N ATOM 296 CA ASP B 21 -3.213 3.638 -1.188 1.00 0.00 C ATOM 297 C ASP B 21 -4.054 2.419 -1.574 1.00 0.00 C ATOM 298 O ASP B 21 -5.259 2.546 -1.758 1.00 0.00 O ATOM 299 CB ASP B 21 -2.372 4.085 -2.384 1.00 0.00 C ATOM 300 CG ASP B 21 -3.198 4.080 -3.670 1.00 0.00 C ATOM 301 OD1 ASP B 21 -4.073 4.953 -3.846 1.00 0.00 O ATOM 302 OD2 ASP B 21 -2.918 3.236 -4.552 1.00 0.00 O ATOM 0 H ASP B 21 -1.361 3.339 -0.250 1.00 0.00 H new ATOM 0 HA ASP B 21 -3.872 4.458 -0.902 1.00 0.00 H new ATOM 0 HB2 ASP B 21 -1.981 5.086 -2.203 1.00 0.00 H new ATOM 0 HB3 ASP B 21 -1.514 3.423 -2.497 1.00 0.00 H new ATOM 307 N LEU B 22 -3.470 1.213 -1.566 1.00 0.00 N ATOM 308 CA LEU B 22 -4.209 -0.005 -1.911 1.00 0.00 C ATOM 309 C LEU B 22 -5.319 -0.289 -0.894 1.00 0.00 C ATOM 310 O LEU B 22 -6.292 -0.972 -1.209 1.00 0.00 O ATOM 311 CB LEU B 22 -3.269 -1.215 -2.031 1.00 0.00 C ATOM 312 CG LEU B 22 -2.279 -1.140 -3.210 1.00 0.00 C ATOM 313 CD1 LEU B 22 -1.345 -2.355 -3.165 1.00 0.00 C ATOM 314 CD2 LEU B 22 -2.977 -1.102 -4.575 1.00 0.00 C ATOM 0 H LEU B 22 -2.491 1.057 -1.325 1.00 0.00 H new ATOM 0 HA LEU B 22 -4.672 0.163 -2.883 1.00 0.00 H new ATOM 0 HB2 LEU B 22 -2.704 -1.314 -1.104 1.00 0.00 H new ATOM 0 HB3 LEU B 22 -3.871 -2.118 -2.135 1.00 0.00 H new ATOM 0 HG LEU B 22 -1.722 -0.209 -3.101 1.00 0.00 H new ATOM 0 HD11 LEU B 22 -0.643 -2.305 -3.998 1.00 0.00 H new ATOM 0 HD12 LEU B 22 -0.793 -2.355 -2.225 1.00 0.00 H new ATOM 0 HD13 LEU B 22 -1.934 -3.269 -3.241 1.00 0.00 H new ATOM 0 HD21 LEU B 22 -2.228 -1.049 -5.365 1.00 0.00 H new ATOM 0 HD22 LEU B 22 -3.576 -2.003 -4.702 1.00 0.00 H new ATOM 0 HD23 LEU B 22 -3.623 -0.226 -4.629 1.00 0.00 H new ATOM 326 N GLN B 23 -5.171 0.169 0.354 1.00 0.00 N ATOM 327 CA GLN B 23 -6.184 -0.025 1.387 1.00 0.00 C ATOM 328 C GLN B 23 -7.359 0.935 1.142 1.00 0.00 C ATOM 329 O GLN B 23 -8.330 0.900 1.902 1.00 0.00 O ATOM 330 CB GLN B 23 -5.612 0.254 2.780 1.00 0.00 C ATOM 331 CG GLN B 23 -4.434 -0.624 3.234 1.00 0.00 C ATOM 332 CD GLN B 23 -3.908 -0.186 4.607 1.00 0.00 C ATOM 333 OE1 GLN B 23 -3.873 1.112 4.868 1.00 0.00 O flip ATOM 334 NE2 GLN B 23 -3.469 -0.986 5.433 1.00 0.00 N flip ATOM 0 H GLN B 23 -4.348 0.682 0.671 1.00 0.00 H new ATOM 0 HA GLN B 23 -6.518 -1.061 1.340 1.00 0.00 H new ATOM 0 HB2 GLN B 23 -5.292 1.296 2.814 1.00 0.00 H new ATOM 0 HB3 GLN B 23 -6.417 0.144 3.506 1.00 0.00 H new ATOM 0 HG2 GLN B 23 -4.751 -1.666 3.279 1.00 0.00 H new ATOM 0 HG3 GLN B 23 -3.631 -0.567 2.499 1.00 0.00 H new ATOM 0 HE21 GLN B 23 -3.494 -1.987 5.237 1.00 0.00 H new ATOM 0 HE22 GLN B 23 -3.081 -0.648 6.314 1.00 0.00 H new ATOM 343 N GLN B 24 -7.284 1.862 0.176 1.00 0.00 N ATOM 344 CA GLN B 24 -8.388 2.773 -0.095 1.00 0.00 C ATOM 345 C GLN B 24 -9.590 1.952 -0.564 1.00 0.00 C ATOM 346 O GLN B 24 -10.716 2.246 -0.163 1.00 0.00 O ATOM 347 CB GLN B 24 -7.969 3.859 -1.089 1.00 0.00 C ATOM 348 CG GLN B 24 -8.984 5.011 -1.089 1.00 0.00 C ATOM 349 CD GLN B 24 -8.492 6.280 -1.783 1.00 0.00 C ATOM 350 OE1 GLN B 24 -7.578 6.277 -2.597 1.00 0.00 O ATOM 351 NE2 GLN B 24 -9.226 7.366 -1.611 1.00 0.00 N ATOM 0 H GLN B 24 -6.470 1.995 -0.425 1.00 0.00 H new ATOM 0 HA GLN B 24 -8.677 3.306 0.811 1.00 0.00 H new ATOM 0 HB2 GLN B 24 -6.981 4.238 -0.827 1.00 0.00 H new ATOM 0 HB3 GLN B 24 -7.893 3.434 -2.090 1.00 0.00 H new ATOM 0 HG2 GLN B 24 -9.898 4.675 -1.578 1.00 0.00 H new ATOM 0 HG3 GLN B 24 -9.243 5.252 -0.058 1.00 0.00 H new ATOM 0 HE21 GLN B 24 -9.987 7.365 -0.932 1.00 0.00 H new ATOM 0 HE22 GLN B 24 -9.031 8.205 -2.158 1.00 0.00 H new ATOM 360 N TYR B 25 -9.346 0.869 -1.312 1.00 0.00 N ATOM 361 CA TYR B 25 -10.398 -0.030 -1.791 1.00 0.00 C ATOM 362 C TYR B 25 -11.031 -0.797 -0.625 1.00 0.00 C ATOM 363 O TYR B 25 -12.024 -1.486 -0.807 1.00 0.00 O ATOM 364 CB TYR B 25 -9.882 -0.962 -2.902 1.00 0.00 C ATOM 365 CG TYR B 25 -10.971 -1.379 -3.881 1.00 0.00 C ATOM 366 CD1 TYR B 25 -11.830 -2.457 -3.592 1.00 0.00 C ATOM 367 CD2 TYR B 25 -11.155 -0.650 -5.072 1.00 0.00 C ATOM 368 CE1 TYR B 25 -12.900 -2.764 -4.450 1.00 0.00 C ATOM 369 CE2 TYR B 25 -12.201 -0.971 -5.956 1.00 0.00 C ATOM 370 CZ TYR B 25 -13.087 -2.022 -5.635 1.00 0.00 C ATOM 371 OH TYR B 25 -14.081 -2.383 -6.490 1.00 0.00 O ATOM 0 H TYR B 25 -8.408 0.592 -1.602 1.00 0.00 H new ATOM 0 HA TYR B 25 -11.185 0.575 -2.241 1.00 0.00 H new ATOM 0 HB2 TYR B 25 -9.083 -0.460 -3.448 1.00 0.00 H new ATOM 0 HB3 TYR B 25 -9.448 -1.853 -2.449 1.00 0.00 H new ATOM 0 HD1 TYR B 25 -11.665 -3.051 -2.705 1.00 0.00 H new ATOM 0 HD2 TYR B 25 -10.486 0.164 -5.309 1.00 0.00 H new ATOM 0 HE1 TYR B 25 -13.578 -3.567 -4.202 1.00 0.00 H new ATOM 0 HE2 TYR B 25 -12.325 -0.417 -6.875 1.00 0.00 H new ATOM 0 HH TYR B 25 -14.086 -1.777 -7.260 1.00 0.00 H new ATOM 381 N LEU B 26 -10.503 -0.699 0.594 1.00 0.00 N ATOM 382 CA LEU B 26 -11.058 -1.346 1.745 1.00 0.00 C ATOM 383 C LEU B 26 -11.799 -0.242 2.469 1.00 0.00 C ATOM 384 O LEU B 26 -13.023 -0.227 2.459 1.00 0.00 O ATOM 385 CB LEU B 26 -9.929 -1.948 2.586 1.00 0.00 C ATOM 386 CG LEU B 26 -9.796 -3.470 2.488 1.00 0.00 C ATOM 387 CD1 LEU B 26 -8.604 -3.909 3.340 1.00 0.00 C ATOM 388 CD2 LEU B 26 -11.048 -4.230 2.960 1.00 0.00 C ATOM 0 H LEU B 26 -9.664 -0.155 0.796 1.00 0.00 H new ATOM 0 HA LEU B 26 -11.726 -2.174 1.510 1.00 0.00 H new ATOM 0 HB2 LEU B 26 -8.986 -1.495 2.280 1.00 0.00 H new ATOM 0 HB3 LEU B 26 -10.089 -1.678 3.630 1.00 0.00 H new ATOM 0 HG LEU B 26 -9.658 -3.712 1.434 1.00 0.00 H new ATOM 0 HD11 LEU B 26 -8.494 -4.992 3.282 1.00 0.00 H new ATOM 0 HD12 LEU B 26 -7.697 -3.432 2.970 1.00 0.00 H new ATOM 0 HD13 LEU B 26 -8.770 -3.616 4.377 1.00 0.00 H new ATOM 0 HD21 LEU B 26 -10.881 -5.303 2.862 1.00 0.00 H new ATOM 0 HD22 LEU B 26 -11.249 -3.988 4.004 1.00 0.00 H new ATOM 0 HD23 LEU B 26 -11.902 -3.939 2.349 1.00 0.00 H new ATOM 400 N ASN B 27 -11.086 0.772 2.950 1.00 0.00 N ATOM 401 CA ASN B 27 -11.605 1.923 3.682 1.00 0.00 C ATOM 402 C ASN B 27 -12.827 2.586 3.040 1.00 0.00 C ATOM 403 O ASN B 27 -13.793 2.891 3.741 1.00 0.00 O ATOM 404 CB ASN B 27 -10.448 2.917 3.824 1.00 0.00 C ATOM 405 CG ASN B 27 -10.793 4.138 4.657 1.00 0.00 C ATOM 406 OD1 ASN B 27 -11.335 4.024 5.751 1.00 0.00 O ATOM 407 ND2 ASN B 27 -10.500 5.329 4.167 1.00 0.00 N ATOM 0 H ASN B 27 -10.074 0.815 2.833 1.00 0.00 H new ATOM 0 HA ASN B 27 -11.971 1.580 4.650 1.00 0.00 H new ATOM 0 HB2 ASN B 27 -9.597 2.408 4.276 1.00 0.00 H new ATOM 0 HB3 ASN B 27 -10.135 3.241 2.832 1.00 0.00 H new ATOM 0 HD21 ASN B 27 -10.725 6.169 4.700 1.00 0.00 H new ATOM 0 HD22 ASN B 27 -10.049 5.409 3.256 1.00 0.00 H new ATOM 414 N VAL B 28 -12.835 2.781 1.723 1.00 0.00 N ATOM 415 CA VAL B 28 -13.958 3.419 1.036 1.00 0.00 C ATOM 416 C VAL B 28 -15.109 2.435 0.803 1.00 0.00 C ATOM 417 O VAL B 28 -16.263 2.769 1.083 1.00 0.00 O ATOM 418 CB VAL B 28 -13.470 4.064 -0.279 1.00 0.00 C ATOM 419 CG1 VAL B 28 -14.610 4.707 -1.083 1.00 0.00 C ATOM 420 CG2 VAL B 28 -12.418 5.144 0.015 1.00 0.00 C ATOM 0 H VAL B 28 -12.071 2.504 1.106 1.00 0.00 H new ATOM 0 HA VAL B 28 -14.355 4.208 1.674 1.00 0.00 H new ATOM 0 HB VAL B 28 -13.042 3.258 -0.875 1.00 0.00 H new ATOM 0 HG11 VAL B 28 -14.209 5.145 -1.997 1.00 0.00 H new ATOM 0 HG12 VAL B 28 -15.349 3.947 -1.338 1.00 0.00 H new ATOM 0 HG13 VAL B 28 -15.083 5.486 -0.485 1.00 0.00 H new ATOM 0 HG21 VAL B 28 -12.083 5.590 -0.921 1.00 0.00 H new ATOM 0 HG22 VAL B 28 -12.856 5.916 0.648 1.00 0.00 H new ATOM 0 HG23 VAL B 28 -11.568 4.694 0.527 1.00 0.00 H new ATOM 430 N VAL B 29 -14.812 1.208 0.372 1.00 0.00 N ATOM 431 CA VAL B 29 -15.815 0.190 0.077 1.00 0.00 C ATOM 432 C VAL B 29 -16.545 -0.251 1.336 1.00 0.00 C ATOM 433 O VAL B 29 -17.771 -0.334 1.378 1.00 0.00 O ATOM 434 CB VAL B 29 -15.137 -0.929 -0.752 1.00 0.00 C ATOM 435 CG1 VAL B 29 -14.952 -2.284 -0.049 1.00 0.00 C ATOM 436 CG2 VAL B 29 -15.873 -1.155 -2.078 1.00 0.00 C ATOM 0 H VAL B 29 -13.855 0.892 0.217 1.00 0.00 H new ATOM 0 HA VAL B 29 -16.621 0.584 -0.542 1.00 0.00 H new ATOM 0 HB VAL B 29 -14.131 -0.543 -0.913 1.00 0.00 H new ATOM 0 HG11 VAL B 29 -14.467 -2.984 -0.730 1.00 0.00 H new ATOM 0 HG12 VAL B 29 -14.332 -2.152 0.838 1.00 0.00 H new ATOM 0 HG13 VAL B 29 -15.925 -2.678 0.244 1.00 0.00 H new ATOM 0 HG21 VAL B 29 -15.376 -1.946 -2.640 1.00 0.00 H new ATOM 0 HG22 VAL B 29 -16.904 -1.446 -1.877 1.00 0.00 H new ATOM 0 HG23 VAL B 29 -15.863 -0.234 -2.661 1.00 0.00 H new ATOM 446 N THR B 30 -15.812 -0.422 2.420 1.00 0.00 N ATOM 447 CA THR B 30 -16.359 -0.828 3.690 1.00 0.00 C ATOM 448 C THR B 30 -17.356 0.210 4.216 1.00 0.00 C ATOM 449 O THR B 30 -18.415 -0.176 4.715 1.00 0.00 O ATOM 450 CB THR B 30 -15.208 -1.118 4.644 1.00 0.00 C ATOM 451 OG1 THR B 30 -14.317 -0.027 4.747 1.00 0.00 O ATOM 452 CG2 THR B 30 -14.438 -2.386 4.253 1.00 0.00 C ATOM 0 H THR B 30 -14.802 -0.279 2.437 1.00 0.00 H new ATOM 0 HA THR B 30 -16.938 -1.746 3.584 1.00 0.00 H new ATOM 0 HB THR B 30 -15.663 -1.283 5.621 1.00 0.00 H new ATOM 0 HG1 THR B 30 -13.676 -0.057 4.006 1.00 0.00 H new ATOM 0 HG21 THR B 30 -13.627 -2.552 4.962 1.00 0.00 H new ATOM 0 HG22 THR B 30 -15.114 -3.241 4.268 1.00 0.00 H new ATOM 0 HG23 THR B 30 -14.026 -2.267 3.251 1.00 0.00 H new ATOM 460 N ARG B 31 -17.144 1.503 3.920 1.00 0.00 N ATOM 461 CA ARG B 31 -18.070 2.555 4.361 1.00 0.00 C ATOM 462 C ARG B 31 -19.439 2.454 3.687 1.00 0.00 C ATOM 463 O ARG B 31 -20.445 2.922 4.223 1.00 0.00 O ATOM 464 CB ARG B 31 -17.415 3.938 4.215 1.00 0.00 C ATOM 465 CG ARG B 31 -18.272 5.076 4.810 1.00 0.00 C ATOM 466 CD ARG B 31 -17.557 6.432 4.769 1.00 0.00 C ATOM 467 NE ARG B 31 -16.329 6.411 5.570 1.00 0.00 N ATOM 468 CZ ARG B 31 -16.168 6.756 6.849 1.00 0.00 C ATOM 469 NH1 ARG B 31 -17.161 7.216 7.597 1.00 0.00 N ATOM 470 NH2 ARG B 31 -14.973 6.620 7.387 1.00 0.00 N ATOM 0 H ARG B 31 -16.346 1.841 3.382 1.00 0.00 H new ATOM 0 HA ARG B 31 -18.274 2.406 5.421 1.00 0.00 H new ATOM 0 HB2 ARG B 31 -16.442 3.927 4.707 1.00 0.00 H new ATOM 0 HB3 ARG B 31 -17.236 4.140 3.159 1.00 0.00 H new ATOM 0 HG2 ARG B 31 -19.210 5.147 4.259 1.00 0.00 H new ATOM 0 HG3 ARG B 31 -18.526 4.834 5.842 1.00 0.00 H new ATOM 0 HD2 ARG B 31 -17.316 6.688 3.737 1.00 0.00 H new ATOM 0 HD3 ARG B 31 -18.224 7.209 5.143 1.00 0.00 H new ATOM 0 HE ARG B 31 -15.489 6.091 5.087 1.00 0.00 H new ATOM 0 HH11 ARG B 31 -18.094 7.318 7.199 1.00 0.00 H new ATOM 0 HH12 ARG B 31 -16.992 7.468 8.571 1.00 0.00 H new ATOM 0 HH21 ARG B 31 -14.200 6.259 6.828 1.00 0.00 H new ATOM 0 HH22 ARG B 31 -14.821 6.876 8.363 1.00 0.00 H new ATOM 484 N HIS B 32 -19.516 1.697 2.603 1.00 0.00 N ATOM 485 CA HIS B 32 -20.722 1.428 1.839 1.00 0.00 C ATOM 486 C HIS B 32 -21.369 0.127 2.317 1.00 0.00 C ATOM 487 O HIS B 32 -22.362 -0.296 1.730 1.00 0.00 O ATOM 488 CB HIS B 32 -20.398 1.355 0.349 1.00 0.00 C ATOM 489 CG HIS B 32 -20.482 2.682 -0.330 1.00 0.00 C ATOM 490 ND1 HIS B 32 -21.611 3.216 -0.905 1.00 0.00 N ATOM 491 CD2 HIS B 32 -19.449 3.555 -0.499 1.00 0.00 C ATOM 492 CE1 HIS B 32 -21.259 4.372 -1.483 1.00 0.00 C ATOM 493 NE2 HIS B 32 -19.951 4.616 -1.267 1.00 0.00 N ATOM 0 H HIS B 32 -18.697 1.231 2.214 1.00 0.00 H new ATOM 0 HA HIS B 32 -21.429 2.242 1.996 1.00 0.00 H new ATOM 0 HB2 HIS B 32 -19.394 0.950 0.220 1.00 0.00 H new ATOM 0 HB3 HIS B 32 -21.086 0.661 -0.134 1.00 0.00 H new ATOM 0 HD2 HIS B 32 -18.444 3.451 -0.118 1.00 0.00 H new ATOM 0 HE1 HIS B 32 -21.925 5.014 -2.040 1.00 0.00 H new ATOM 0 HE2 HIS B 32 -19.424 5.423 -1.600 1.00 0.00 H new ATOM 501 N ARG B 33 -20.934 -0.401 3.468 1.00 0.00 N ATOM 502 CA ARG B 33 -21.404 -1.637 4.071 1.00 0.00 C ATOM 503 C ARG B 33 -20.989 -2.749 3.120 1.00 0.00 C ATOM 504 O ARG B 33 -21.771 -3.178 2.274 1.00 0.00 O ATOM 505 CB ARG B 33 -22.900 -1.568 4.413 1.00 0.00 C ATOM 506 CG ARG B 33 -23.419 -2.843 5.079 1.00 0.00 C ATOM 507 CD ARG B 33 -24.923 -2.719 5.320 1.00 0.00 C ATOM 508 NE ARG B 33 -25.221 -1.658 6.290 1.00 0.00 N ATOM 509 CZ ARG B 33 -26.412 -1.167 6.634 1.00 0.00 C ATOM 510 NH1 ARG B 33 -27.532 -1.664 6.116 1.00 0.00 N ATOM 511 NH2 ARG B 33 -26.442 -0.192 7.531 1.00 0.00 N ATOM 0 H ARG B 33 -20.209 0.051 4.025 1.00 0.00 H new ATOM 0 HA ARG B 33 -20.954 -1.833 5.044 1.00 0.00 H new ATOM 0 HB2 ARG B 33 -23.077 -0.721 5.075 1.00 0.00 H new ATOM 0 HB3 ARG B 33 -23.468 -1.384 3.501 1.00 0.00 H new ATOM 0 HG2 ARG B 33 -23.212 -3.706 4.446 1.00 0.00 H new ATOM 0 HG3 ARG B 33 -22.901 -3.009 6.024 1.00 0.00 H new ATOM 0 HD2 ARG B 33 -25.428 -2.506 4.378 1.00 0.00 H new ATOM 0 HD3 ARG B 33 -25.315 -3.669 5.684 1.00 0.00 H new ATOM 0 HE ARG B 33 -24.416 -1.244 6.760 1.00 0.00 H new ATOM 0 HH11 ARG B 33 -27.487 -2.431 5.446 1.00 0.00 H new ATOM 0 HH12 ARG B 33 -28.436 -1.278 6.389 1.00 0.00 H new ATOM 0 HH21 ARG B 33 -25.572 0.158 7.933 1.00 0.00 H new ATOM 0 HH22 ARG B 33 -27.335 0.209 7.819 1.00 0.00 H new ATOM 525 N TYR B 34 -19.717 -3.145 3.229 1.00 0.00 N ATOM 526 CA TYR B 34 -19.106 -4.187 2.413 1.00 0.00 C ATOM 527 C TYR B 34 -19.266 -3.871 0.916 1.00 0.00 C ATOM 528 O TYR B 34 -19.637 -4.720 0.115 1.00 0.00 O ATOM 529 CB TYR B 34 -19.673 -5.560 2.833 1.00 0.00 C ATOM 530 CG TYR B 34 -19.004 -6.798 2.250 1.00 0.00 C ATOM 531 CD1 TYR B 34 -17.637 -6.800 1.909 1.00 0.00 C ATOM 532 CD2 TYR B 34 -19.760 -7.975 2.071 1.00 0.00 C ATOM 533 CE1 TYR B 34 -17.033 -7.958 1.397 1.00 0.00 C ATOM 534 CE2 TYR B 34 -19.159 -9.133 1.542 1.00 0.00 C ATOM 535 CZ TYR B 34 -17.788 -9.132 1.209 1.00 0.00 C ATOM 536 OH TYR B 34 -17.171 -10.242 0.731 1.00 0.00 O ATOM 0 H TYR B 34 -19.072 -2.737 3.905 1.00 0.00 H new ATOM 0 HA TYR B 34 -18.030 -4.224 2.584 1.00 0.00 H new ATOM 0 HB2 TYR B 34 -19.622 -5.628 3.920 1.00 0.00 H new ATOM 0 HB3 TYR B 34 -20.728 -5.587 2.561 1.00 0.00 H new ATOM 0 HD1 TYR B 34 -17.050 -5.903 2.043 1.00 0.00 H new ATOM 0 HD2 TYR B 34 -20.806 -7.988 2.341 1.00 0.00 H new ATOM 0 HE1 TYR B 34 -15.983 -7.949 1.145 1.00 0.00 H new ATOM 0 HE2 TYR B 34 -19.749 -10.025 1.391 1.00 0.00 H new ATOM 0 HH TYR B 34 -17.821 -10.971 0.656 1.00 0.00 H new