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= -0.0522 K(o=-0.052,f=-1.5!) USER MOD Single : B 23 GLN : amide:sc= 0 K(o=0,f=-0.6) 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= 0.289 K(o=0.29,f=-0.27) USER MOD Single : B 30 THR OG1 : rot 80:sc= 0.535 USER MOD Single : B 32 HIS : no HD1:sc= 0 X(o=0,f=-0.087) USER MOD Single : B 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 135 N VAL B 12 11.782 8.669 -1.249 1.00 0.00 N ATOM 136 CA VAL B 12 10.364 8.980 -1.100 1.00 0.00 C ATOM 137 C VAL B 12 9.527 7.898 -1.792 1.00 0.00 C ATOM 138 O VAL B 12 8.404 7.638 -1.371 1.00 0.00 O ATOM 139 CB VAL B 12 10.107 10.406 -1.630 1.00 0.00 C ATOM 140 CG1 VAL B 12 8.621 10.757 -1.743 1.00 0.00 C ATOM 141 CG2 VAL B 12 10.766 11.418 -0.681 1.00 0.00 C ATOM 0 HA VAL B 12 10.062 8.974 -0.053 1.00 0.00 H new ATOM 0 HB VAL B 12 10.531 10.447 -2.633 1.00 0.00 H new ATOM 0 HG11 VAL B 12 8.515 11.774 -2.122 1.00 0.00 H new ATOM 0 HG12 VAL B 12 8.134 10.062 -2.427 1.00 0.00 H new ATOM 0 HG13 VAL B 12 8.155 10.685 -0.760 1.00 0.00 H new ATOM 0 HG21 VAL B 12 10.590 12.429 -1.048 1.00 0.00 H new ATOM 0 HG22 VAL B 12 10.338 11.314 0.316 1.00 0.00 H new ATOM 0 HG23 VAL B 12 11.839 11.230 -0.637 1.00 0.00 H new ATOM 151 N GLU B 13 10.077 7.190 -2.783 1.00 0.00 N ATOM 152 CA GLU B 13 9.353 6.131 -3.482 1.00 0.00 C ATOM 153 C GLU B 13 8.966 5.013 -2.505 1.00 0.00 C ATOM 154 O GLU B 13 7.901 4.412 -2.654 1.00 0.00 O ATOM 155 CB GLU B 13 10.225 5.557 -4.603 1.00 0.00 C ATOM 156 CG GLU B 13 10.681 6.620 -5.611 1.00 0.00 C ATOM 157 CD GLU B 13 11.399 5.969 -6.793 1.00 0.00 C ATOM 158 OE1 GLU B 13 12.356 5.202 -6.547 1.00 0.00 O ATOM 159 OE2 GLU B 13 10.808 6.013 -7.901 1.00 0.00 O ATOM 0 H GLU B 13 11.029 7.335 -3.119 1.00 0.00 H new ATOM 0 HA GLU B 13 8.445 6.554 -3.911 1.00 0.00 H new ATOM 0 HB2 GLU B 13 11.102 5.079 -4.166 1.00 0.00 H new ATOM 0 HB3 GLU B 13 9.668 4.781 -5.128 1.00 0.00 H new ATOM 0 HG2 GLU B 13 9.819 7.184 -5.968 1.00 0.00 H new ATOM 0 HG3 GLU B 13 11.346 7.331 -5.121 1.00 0.00 H new ATOM 166 N ASP B 14 9.795 4.794 -1.474 1.00 0.00 N ATOM 167 CA ASP B 14 9.571 3.776 -0.457 1.00 0.00 C ATOM 168 C ASP B 14 8.380 4.130 0.414 1.00 0.00 C ATOM 169 O ASP B 14 7.856 3.249 1.091 1.00 0.00 O ATOM 170 CB ASP B 14 10.817 3.583 0.436 1.00 0.00 C ATOM 171 CG ASP B 14 11.599 2.302 0.159 1.00 0.00 C ATOM 172 OD1 ASP B 14 11.087 1.404 -0.549 1.00 0.00 O ATOM 173 OD2 ASP B 14 12.816 2.307 0.466 1.00 0.00 O ATOM 0 H ASP B 14 10.650 5.331 -1.328 1.00 0.00 H new ATOM 0 HA ASP B 14 9.368 2.842 -0.982 1.00 0.00 H new ATOM 0 HB2 ASP B 14 11.482 4.436 0.301 1.00 0.00 H new ATOM 0 HB3 ASP B 14 10.504 3.585 1.480 1.00 0.00 H new ATOM 178 N LEU B 15 8.017 5.413 0.495 1.00 0.00 N ATOM 179 CA LEU B 15 6.905 5.923 1.260 1.00 0.00 C ATOM 180 C LEU B 15 5.667 5.890 0.373 1.00 0.00 C ATOM 181 O LEU B 15 4.627 5.442 0.833 1.00 0.00 O ATOM 182 CB LEU B 15 7.196 7.369 1.696 1.00 0.00 C ATOM 183 CG LEU B 15 7.849 7.492 3.082 1.00 0.00 C ATOM 184 CD1 LEU B 15 9.262 6.898 3.091 1.00 0.00 C ATOM 185 CD2 LEU B 15 7.914 8.969 3.491 1.00 0.00 C ATOM 0 H LEU B 15 8.522 6.149 0.001 1.00 0.00 H new ATOM 0 HA LEU B 15 6.747 5.316 2.151 1.00 0.00 H new ATOM 0 HB2 LEU B 15 7.848 7.835 0.957 1.00 0.00 H new ATOM 0 HB3 LEU B 15 6.262 7.931 1.696 1.00 0.00 H new ATOM 0 HG LEU B 15 7.240 6.933 3.792 1.00 0.00 H new ATOM 0 HD11 LEU B 15 9.694 7.002 4.086 1.00 0.00 H new ATOM 0 HD12 LEU B 15 9.215 5.842 2.824 1.00 0.00 H new ATOM 0 HD13 LEU B 15 9.884 7.427 2.369 1.00 0.00 H new ATOM 0 HD21 LEU B 15 8.377 9.054 4.474 1.00 0.00 H new ATOM 0 HD22 LEU B 15 8.505 9.523 2.762 1.00 0.00 H new ATOM 0 HD23 LEU B 15 6.906 9.381 3.528 1.00 0.00 H new ATOM 197 N ILE B 16 5.773 6.324 -0.889 1.00 0.00 N ATOM 198 CA ILE B 16 4.667 6.356 -1.845 1.00 0.00 C ATOM 199 C ILE B 16 3.961 5.004 -1.915 1.00 0.00 C ATOM 200 O ILE B 16 2.772 4.922 -1.609 1.00 0.00 O ATOM 201 CB ILE B 16 5.161 6.834 -3.236 1.00 0.00 C ATOM 202 CG1 ILE B 16 5.603 8.314 -3.242 1.00 0.00 C ATOM 203 CG2 ILE B 16 4.121 6.624 -4.353 1.00 0.00 C ATOM 204 CD1 ILE B 16 4.564 9.311 -2.719 1.00 0.00 C ATOM 0 H ILE B 16 6.650 6.669 -1.279 1.00 0.00 H new ATOM 0 HA ILE B 16 3.929 7.079 -1.497 1.00 0.00 H new ATOM 0 HB ILE B 16 6.027 6.205 -3.441 1.00 0.00 H new ATOM 0 HG12 ILE B 16 6.507 8.408 -2.641 1.00 0.00 H new ATOM 0 HG13 ILE B 16 5.868 8.593 -4.262 1.00 0.00 H new ATOM 0 HG21 ILE B 16 4.528 6.979 -5.300 1.00 0.00 H new ATOM 0 HG22 ILE B 16 3.884 5.563 -4.434 1.00 0.00 H new ATOM 0 HG23 ILE B 16 3.215 7.181 -4.116 1.00 0.00 H new ATOM 0 HD11 ILE B 16 4.973 10.320 -2.765 1.00 0.00 H new ATOM 0 HD12 ILE B 16 3.665 9.255 -3.333 1.00 0.00 H new ATOM 0 HD13 ILE B 16 4.314 9.068 -1.686 1.00 0.00 H new ATOM 216 N ARG B 17 4.674 3.939 -2.292 1.00 0.00 N ATOM 217 CA ARG B 17 4.062 2.615 -2.411 1.00 0.00 C ATOM 218 C ARG B 17 3.492 2.136 -1.081 1.00 0.00 C ATOM 219 O ARG B 17 2.332 1.735 -1.022 1.00 0.00 O ATOM 220 CB ARG B 17 5.068 1.612 -2.985 1.00 0.00 C ATOM 221 CG ARG B 17 5.592 2.056 -4.360 1.00 0.00 C ATOM 222 CD ARG B 17 6.311 0.929 -5.104 1.00 0.00 C ATOM 223 NE ARG B 17 7.316 0.241 -4.286 1.00 0.00 N ATOM 224 CZ ARG B 17 8.574 0.606 -4.041 1.00 0.00 C ATOM 225 NH1 ARG B 17 9.135 1.638 -4.663 1.00 0.00 N ATOM 226 NH2 ARG B 17 9.256 -0.103 -3.154 1.00 0.00 N ATOM 0 H ARG B 17 5.668 3.968 -2.518 1.00 0.00 H new ATOM 0 HA ARG B 17 3.224 2.692 -3.104 1.00 0.00 H new ATOM 0 HB2 ARG B 17 5.905 1.501 -2.295 1.00 0.00 H new ATOM 0 HB3 ARG B 17 4.596 0.634 -3.074 1.00 0.00 H new ATOM 0 HG2 ARG B 17 4.759 2.413 -4.965 1.00 0.00 H new ATOM 0 HG3 ARG B 17 6.275 2.896 -4.231 1.00 0.00 H new ATOM 0 HD2 ARG B 17 5.575 0.203 -5.449 1.00 0.00 H new ATOM 0 HD3 ARG B 17 6.794 1.339 -5.991 1.00 0.00 H new ATOM 0 HE ARG B 17 7.013 -0.629 -3.848 1.00 0.00 H new ATOM 0 HH11 ARG B 17 8.600 2.173 -5.348 1.00 0.00 H new ATOM 0 HH12 ARG B 17 10.100 1.895 -4.456 1.00 0.00 H new ATOM 0 HH21 ARG B 17 8.815 -0.896 -2.687 1.00 0.00 H new ATOM 0 HH22 ARG B 17 10.222 0.144 -2.938 1.00 0.00 H new ATOM 240 N PHE B 18 4.248 2.327 -0.004 1.00 0.00 N ATOM 241 CA PHE B 18 3.873 1.940 1.347 1.00 0.00 C ATOM 242 C PHE B 18 2.574 2.614 1.807 1.00 0.00 C ATOM 243 O PHE B 18 1.812 2.021 2.574 1.00 0.00 O ATOM 244 CB PHE B 18 5.070 2.270 2.243 1.00 0.00 C ATOM 245 CG PHE B 18 4.965 1.823 3.677 1.00 0.00 C ATOM 246 CD1 PHE B 18 5.228 0.483 4.008 1.00 0.00 C ATOM 247 CD2 PHE B 18 4.662 2.751 4.685 1.00 0.00 C ATOM 248 CE1 PHE B 18 5.175 0.068 5.349 1.00 0.00 C ATOM 249 CE2 PHE B 18 4.633 2.333 6.023 1.00 0.00 C ATOM 250 CZ PHE B 18 4.888 0.994 6.360 1.00 0.00 C ATOM 0 H PHE B 18 5.166 2.769 -0.052 1.00 0.00 H new ATOM 0 HA PHE B 18 3.650 0.874 1.398 1.00 0.00 H new ATOM 0 HB2 PHE B 18 5.961 1.818 1.807 1.00 0.00 H new ATOM 0 HB3 PHE B 18 5.222 3.349 2.230 1.00 0.00 H new ATOM 0 HD1 PHE B 18 5.471 -0.228 3.232 1.00 0.00 H new ATOM 0 HD2 PHE B 18 4.453 3.780 4.432 1.00 0.00 H new ATOM 0 HE1 PHE B 18 5.356 -0.967 5.601 1.00 0.00 H new ATOM 0 HE2 PHE B 18 4.412 3.048 6.802 1.00 0.00 H new ATOM 0 HZ PHE B 18 4.863 0.680 7.393 1.00 0.00 H new ATOM 260 N TYR B 19 2.300 3.826 1.313 1.00 0.00 N ATOM 261 CA TYR B 19 1.113 4.610 1.626 1.00 0.00 C ATOM 262 C TYR B 19 -0.039 4.228 0.697 1.00 0.00 C ATOM 263 O TYR B 19 -1.191 4.147 1.125 1.00 0.00 O ATOM 264 CB TYR B 19 1.442 6.098 1.462 1.00 0.00 C ATOM 265 CG TYR B 19 0.736 7.004 2.443 1.00 0.00 C ATOM 266 CD1 TYR B 19 1.286 7.197 3.726 1.00 0.00 C ATOM 267 CD2 TYR B 19 -0.415 7.711 2.055 1.00 0.00 C ATOM 268 CE1 TYR B 19 0.697 8.107 4.620 1.00 0.00 C ATOM 269 CE2 TYR B 19 -1.009 8.624 2.943 1.00 0.00 C ATOM 270 CZ TYR B 19 -0.449 8.832 4.224 1.00 0.00 C ATOM 271 OH TYR B 19 -1.047 9.704 5.082 1.00 0.00 O ATOM 0 H TYR B 19 2.925 4.300 0.661 1.00 0.00 H new ATOM 0 HA TYR B 19 0.808 4.408 2.653 1.00 0.00 H new ATOM 0 HB2 TYR B 19 2.518 6.234 1.570 1.00 0.00 H new ATOM 0 HB3 TYR B 19 1.182 6.406 0.449 1.00 0.00 H new ATOM 0 HD1 TYR B 19 2.164 6.643 4.023 1.00 0.00 H new ATOM 0 HD2 TYR B 19 -0.842 7.553 1.076 1.00 0.00 H new ATOM 0 HE1 TYR B 19 1.118 8.251 5.604 1.00 0.00 H new ATOM 0 HE2 TYR B 19 -1.894 9.167 2.646 1.00 0.00 H new ATOM 0 HH TYR B 19 -1.821 10.116 4.644 1.00 0.00 H new ATOM 281 N ASN B 20 0.268 3.981 -0.579 1.00 0.00 N ATOM 282 CA ASN B 20 -0.714 3.594 -1.590 1.00 0.00 C ATOM 283 C ASN B 20 -1.300 2.213 -1.279 1.00 0.00 C ATOM 284 O ASN B 20 -2.454 1.928 -1.615 1.00 0.00 O ATOM 285 CB ASN B 20 -0.069 3.607 -2.986 1.00 0.00 C ATOM 286 CG ASN B 20 -1.119 3.643 -4.094 1.00 0.00 C ATOM 287 OD1 ASN B 20 -2.242 4.103 -3.890 1.00 0.00 O ATOM 288 ND2 ASN B 20 -0.736 3.352 -5.324 1.00 0.00 N ATOM 0 H ASN B 20 1.219 4.046 -0.942 1.00 0.00 H new ATOM 0 HA ASN B 20 -1.530 4.317 -1.575 1.00 0.00 H new ATOM 0 HB2 ASN B 20 0.585 4.474 -3.076 1.00 0.00 H new ATOM 0 HB3 ASN B 20 0.556 2.722 -3.106 1.00 0.00 H new ATOM 0 HD21 ASN B 20 -1.371 3.508 -6.106 1.00 0.00 H new ATOM 0 HD22 ASN B 20 0.195 2.971 -5.491 1.00 0.00 H new ATOM 295 N ASP B 21 -0.517 1.360 -0.612 1.00 0.00 N ATOM 296 CA ASP B 21 -0.897 0.013 -0.193 1.00 0.00 C ATOM 297 C ASP B 21 -2.068 0.111 0.790 1.00 0.00 C ATOM 298 O ASP B 21 -3.035 -0.640 0.676 1.00 0.00 O ATOM 299 CB ASP B 21 0.317 -0.681 0.435 1.00 0.00 C ATOM 300 CG ASP B 21 -0.013 -2.084 0.940 1.00 0.00 C ATOM 301 OD1 ASP B 21 -0.660 -2.190 2.001 1.00 0.00 O ATOM 302 OD2 ASP B 21 0.417 -3.079 0.313 1.00 0.00 O ATOM 0 H ASP B 21 0.436 1.601 -0.340 1.00 0.00 H new ATOM 0 HA ASP B 21 -1.218 -0.583 -1.047 1.00 0.00 H new ATOM 0 HB2 ASP B 21 1.119 -0.742 -0.301 1.00 0.00 H new ATOM 0 HB3 ASP B 21 0.689 -0.078 1.263 1.00 0.00 H new ATOM 307 N LEU B 22 -2.052 1.115 1.681 1.00 0.00 N ATOM 308 CA LEU B 22 -3.108 1.347 2.669 1.00 0.00 C ATOM 309 C LEU B 22 -4.428 1.607 1.949 1.00 0.00 C ATOM 310 O LEU B 22 -5.469 1.089 2.352 1.00 0.00 O ATOM 311 CB LEU B 22 -2.794 2.570 3.552 1.00 0.00 C ATOM 312 CG LEU B 22 -1.571 2.420 4.469 1.00 0.00 C ATOM 313 CD1 LEU B 22 -1.135 3.803 4.957 1.00 0.00 C ATOM 314 CD2 LEU B 22 -1.887 1.539 5.683 1.00 0.00 C ATOM 0 H LEU B 22 -1.294 1.795 1.733 1.00 0.00 H new ATOM 0 HA LEU B 22 -3.174 0.461 3.300 1.00 0.00 H new ATOM 0 HB2 LEU B 22 -2.639 3.434 2.906 1.00 0.00 H new ATOM 0 HB3 LEU B 22 -3.666 2.786 4.169 1.00 0.00 H new ATOM 0 HG LEU B 22 -0.773 1.945 3.898 1.00 0.00 H new ATOM 0 HD11 LEU B 22 -0.267 3.702 5.608 1.00 0.00 H new ATOM 0 HD12 LEU B 22 -0.876 4.426 4.101 1.00 0.00 H new ATOM 0 HD13 LEU B 22 -1.951 4.268 5.510 1.00 0.00 H new ATOM 0 HD21 LEU B 22 -1.000 1.453 6.311 1.00 0.00 H new ATOM 0 HD22 LEU B 22 -2.697 1.988 6.258 1.00 0.00 H new ATOM 0 HD23 LEU B 22 -2.189 0.548 5.345 1.00 0.00 H new ATOM 326 N GLN B 23 -4.400 2.439 0.903 1.00 0.00 N ATOM 327 CA GLN B 23 -5.599 2.748 0.141 1.00 0.00 C ATOM 328 C GLN B 23 -6.100 1.503 -0.592 1.00 0.00 C ATOM 329 O GLN B 23 -7.312 1.360 -0.734 1.00 0.00 O ATOM 330 CB GLN B 23 -5.358 3.904 -0.842 1.00 0.00 C ATOM 331 CG GLN B 23 -5.189 5.264 -0.146 1.00 0.00 C ATOM 332 CD GLN B 23 -5.169 6.423 -1.150 1.00 0.00 C ATOM 333 OE1 GLN B 23 -5.859 6.411 -2.168 1.00 0.00 O ATOM 334 NE2 GLN B 23 -4.349 7.435 -0.923 1.00 0.00 N ATOM 0 H GLN B 23 -3.557 2.907 0.570 1.00 0.00 H new ATOM 0 HA GLN B 23 -6.369 3.071 0.842 1.00 0.00 H new ATOM 0 HB2 GLN B 23 -4.466 3.691 -1.432 1.00 0.00 H new ATOM 0 HB3 GLN B 23 -6.195 3.961 -1.538 1.00 0.00 H new ATOM 0 HG2 GLN B 23 -6.003 5.412 0.563 1.00 0.00 H new ATOM 0 HG3 GLN B 23 -4.262 5.265 0.428 1.00 0.00 H new ATOM 0 HE21 GLN B 23 -3.776 7.447 -0.080 1.00 0.00 H new ATOM 0 HE22 GLN B 23 -4.290 8.203 -1.591 1.00 0.00 H new ATOM 343 N GLN B 24 -5.224 0.595 -1.047 1.00 0.00 N ATOM 344 CA GLN B 24 -5.682 -0.609 -1.737 1.00 0.00 C ATOM 345 C GLN B 24 -6.377 -1.547 -0.745 1.00 0.00 C ATOM 346 O GLN B 24 -7.462 -2.054 -1.030 1.00 0.00 O ATOM 347 CB GLN B 24 -4.555 -1.278 -2.525 1.00 0.00 C ATOM 348 CG GLN B 24 -5.161 -2.206 -3.591 1.00 0.00 C ATOM 349 CD GLN B 24 -4.189 -2.517 -4.716 1.00 0.00 C ATOM 350 OE1 GLN B 24 -4.349 -2.027 -5.833 1.00 0.00 O ATOM 351 NE2 GLN B 24 -3.110 -3.227 -4.462 1.00 0.00 N ATOM 0 H GLN B 24 -4.212 0.673 -0.950 1.00 0.00 H new ATOM 0 HA GLN B 24 -6.422 -0.329 -2.487 1.00 0.00 H new ATOM 0 HB2 GLN B 24 -3.928 -0.522 -2.998 1.00 0.00 H new ATOM 0 HB3 GLN B 24 -3.914 -1.848 -1.852 1.00 0.00 H new ATOM 0 HG2 GLN B 24 -5.476 -3.137 -3.120 1.00 0.00 H new ATOM 0 HG3 GLN B 24 -6.055 -1.741 -4.006 1.00 0.00 H new ATOM 0 HE21 GLN B 24 -2.974 -3.635 -3.537 1.00 0.00 H new ATOM 0 HE22 GLN B 24 -2.410 -3.369 -5.190 1.00 0.00 H new ATOM 360 N TYR B 25 -5.868 -1.599 0.488 1.00 0.00 N ATOM 361 CA TYR B 25 -6.408 -2.393 1.594 1.00 0.00 C ATOM 362 C TYR B 25 -7.792 -1.865 2.005 1.00 0.00 C ATOM 363 O TYR B 25 -8.541 -2.561 2.682 1.00 0.00 O ATOM 364 CB TYR B 25 -5.395 -2.341 2.752 1.00 0.00 C ATOM 365 CG TYR B 25 -5.652 -3.246 3.938 1.00 0.00 C ATOM 366 CD1 TYR B 25 -5.357 -4.624 3.874 1.00 0.00 C ATOM 367 CD2 TYR B 25 -6.106 -2.685 5.143 1.00 0.00 C ATOM 368 CE1 TYR B 25 -5.544 -5.440 5.008 1.00 0.00 C ATOM 369 CE2 TYR B 25 -6.281 -3.490 6.276 1.00 0.00 C ATOM 370 CZ TYR B 25 -6.022 -4.875 6.214 1.00 0.00 C ATOM 371 OH TYR B 25 -6.237 -5.632 7.324 1.00 0.00 O ATOM 0 H TYR B 25 -5.038 -1.070 0.753 1.00 0.00 H new ATOM 0 HA TYR B 25 -6.551 -3.431 1.295 1.00 0.00 H new ATOM 0 HB2 TYR B 25 -4.411 -2.582 2.351 1.00 0.00 H new ATOM 0 HB3 TYR B 25 -5.349 -1.314 3.115 1.00 0.00 H new ATOM 0 HD1 TYR B 25 -4.987 -5.054 2.955 1.00 0.00 H new ATOM 0 HD2 TYR B 25 -6.321 -1.628 5.196 1.00 0.00 H new ATOM 0 HE1 TYR B 25 -5.323 -6.496 4.956 1.00 0.00 H new ATOM 0 HE2 TYR B 25 -6.616 -3.047 7.202 1.00 0.00 H new ATOM 0 HH TYR B 25 -6.564 -5.062 8.051 1.00 0.00 H new ATOM 381 N LEU B 26 -8.196 -0.697 1.496 1.00 0.00 N ATOM 382 CA LEU B 26 -9.478 -0.046 1.741 1.00 0.00 C ATOM 383 C LEU B 26 -10.341 -0.005 0.494 1.00 0.00 C ATOM 384 O LEU B 26 -11.521 0.341 0.563 1.00 0.00 O ATOM 385 CB LEU B 26 -9.239 1.380 2.247 1.00 0.00 C ATOM 386 CG LEU B 26 -8.626 1.407 3.649 1.00 0.00 C ATOM 387 CD1 LEU B 26 -8.012 2.785 3.878 1.00 0.00 C ATOM 388 CD2 LEU B 26 -9.697 1.103 4.703 1.00 0.00 C ATOM 0 H LEU B 26 -7.602 -0.154 0.869 1.00 0.00 H new ATOM 0 HA LEU B 26 -10.009 -0.629 2.493 1.00 0.00 H new ATOM 0 HB2 LEU B 26 -8.579 1.902 1.555 1.00 0.00 H new ATOM 0 HB3 LEU B 26 -10.184 1.922 2.256 1.00 0.00 H new ATOM 0 HG LEU B 26 -7.852 0.644 3.736 1.00 0.00 H new ATOM 0 HD11 LEU B 26 -7.569 2.825 4.873 1.00 0.00 H new ATOM 0 HD12 LEU B 26 -7.241 2.969 3.130 1.00 0.00 H new ATOM 0 HD13 LEU B 26 -8.787 3.547 3.795 1.00 0.00 H new ATOM 0 HD21 LEU B 26 -9.247 1.125 5.696 1.00 0.00 H new ATOM 0 HD22 LEU B 26 -10.487 1.852 4.646 1.00 0.00 H new ATOM 0 HD23 LEU B 26 -10.119 0.115 4.518 1.00 0.00 H new ATOM 400 N ASN B 27 -9.805 -0.463 -0.626 1.00 0.00 N ATOM 401 CA ASN B 27 -10.452 -0.505 -1.904 1.00 0.00 C ATOM 402 C ASN B 27 -10.697 -1.910 -2.417 1.00 0.00 C ATOM 403 O ASN B 27 -11.567 -2.090 -3.263 1.00 0.00 O ATOM 404 CB ASN B 27 -9.636 0.356 -2.850 1.00 0.00 C ATOM 405 CG ASN B 27 -10.174 1.777 -2.801 1.00 0.00 C ATOM 406 OD1 ASN B 27 -11.368 2.000 -3.001 1.00 0.00 O ATOM 407 ND2 ASN B 27 -9.408 2.690 -2.232 1.00 0.00 N ATOM 0 H ASN B 27 -8.855 -0.833 -0.657 1.00 0.00 H new ATOM 0 HA ASN B 27 -11.461 -0.102 -1.818 1.00 0.00 H new ATOM 0 HB2 ASN B 27 -8.584 0.340 -2.564 1.00 0.00 H new ATOM 0 HB3 ASN B 27 -9.696 -0.036 -3.865 1.00 0.00 H new ATOM 0 HD21 ASN B 27 -9.805 3.588 -1.955 1.00 0.00 H new ATOM 0 HD22 ASN B 27 -8.420 2.497 -2.070 1.00 0.00 H new ATOM 414 N VAL B 28 -10.079 -2.922 -1.817 1.00 0.00 N ATOM 415 CA VAL B 28 -10.265 -4.321 -2.190 1.00 0.00 C ATOM 416 C VAL B 28 -11.066 -5.019 -1.085 1.00 0.00 C ATOM 417 O VAL B 28 -11.747 -6.016 -1.345 1.00 0.00 O ATOM 418 CB VAL B 28 -8.893 -4.967 -2.490 1.00 0.00 C ATOM 419 CG1 VAL B 28 -9.002 -6.465 -2.809 1.00 0.00 C ATOM 420 CG2 VAL B 28 -8.246 -4.275 -3.698 1.00 0.00 C ATOM 0 H VAL B 28 -9.424 -2.792 -1.046 1.00 0.00 H new ATOM 0 HA VAL B 28 -10.843 -4.421 -3.109 1.00 0.00 H new ATOM 0 HB VAL B 28 -8.289 -4.847 -1.590 1.00 0.00 H new ATOM 0 HG11 VAL B 28 -8.009 -6.867 -3.012 1.00 0.00 H new ATOM 0 HG12 VAL B 28 -9.438 -6.987 -1.958 1.00 0.00 H new ATOM 0 HG13 VAL B 28 -9.636 -6.605 -3.685 1.00 0.00 H new ATOM 0 HG21 VAL B 28 -7.279 -4.734 -3.905 1.00 0.00 H new ATOM 0 HG22 VAL B 28 -8.893 -4.383 -4.569 1.00 0.00 H new ATOM 0 HG23 VAL B 28 -8.106 -3.217 -3.479 1.00 0.00 H new ATOM 430 N VAL B 29 -11.093 -4.437 0.121 1.00 0.00 N ATOM 431 CA VAL B 29 -11.812 -5.000 1.244 1.00 0.00 C ATOM 432 C VAL B 29 -13.282 -4.591 1.163 1.00 0.00 C ATOM 433 O VAL B 29 -14.136 -5.431 0.867 1.00 0.00 O ATOM 434 CB VAL B 29 -11.060 -4.658 2.550 1.00 0.00 C ATOM 435 CG1 VAL B 29 -11.872 -4.999 3.806 1.00 0.00 C ATOM 436 CG2 VAL B 29 -9.738 -5.445 2.601 1.00 0.00 C ATOM 0 H VAL B 29 -10.613 -3.562 0.334 1.00 0.00 H new ATOM 0 HA VAL B 29 -11.838 -6.089 1.224 1.00 0.00 H new ATOM 0 HB VAL B 29 -10.883 -3.582 2.542 1.00 0.00 H new ATOM 0 HG11 VAL B 29 -11.296 -4.738 4.694 1.00 0.00 H new ATOM 0 HG12 VAL B 29 -12.805 -4.435 3.800 1.00 0.00 H new ATOM 0 HG13 VAL B 29 -12.093 -6.066 3.818 1.00 0.00 H new ATOM 0 HG21 VAL B 29 -9.207 -5.204 3.522 1.00 0.00 H new ATOM 0 HG22 VAL B 29 -9.950 -6.514 2.573 1.00 0.00 H new ATOM 0 HG23 VAL B 29 -9.120 -5.175 1.745 1.00 0.00 H new ATOM 446 N THR B 30 -13.565 -3.300 1.275 1.00 0.00 N ATOM 447 CA THR B 30 -14.926 -2.769 1.250 1.00 0.00 C ATOM 448 C THR B 30 -15.653 -2.909 -0.082 1.00 0.00 C ATOM 449 O THR B 30 -16.829 -3.260 -0.070 1.00 0.00 O ATOM 450 CB THR B 30 -14.984 -1.315 1.760 1.00 0.00 C ATOM 451 OG1 THR B 30 -13.697 -0.798 2.045 1.00 0.00 O ATOM 452 CG2 THR B 30 -15.850 -1.181 3.012 1.00 0.00 C ATOM 0 H THR B 30 -12.849 -2.582 1.387 1.00 0.00 H new ATOM 0 HA THR B 30 -15.474 -3.410 1.941 1.00 0.00 H new ATOM 0 HB THR B 30 -15.430 -0.739 0.949 1.00 0.00 H new ATOM 0 HG1 THR B 30 -13.265 -0.519 1.211 1.00 0.00 H new ATOM 0 HG21 THR B 30 -15.862 -0.140 3.336 1.00 0.00 H new ATOM 0 HG22 THR B 30 -16.867 -1.503 2.787 1.00 0.00 H new ATOM 0 HG23 THR B 30 -15.439 -1.804 3.807 1.00 0.00 H new ATOM 460 N ARG B 31 -14.965 -2.793 -1.221 1.00 0.00 N ATOM 461 CA ARG B 31 -15.614 -2.903 -2.538 1.00 0.00 C ATOM 462 C ARG B 31 -16.315 -4.238 -2.768 1.00 0.00 C ATOM 463 O ARG B 31 -17.264 -4.313 -3.540 1.00 0.00 O ATOM 464 CB ARG B 31 -14.590 -2.612 -3.648 1.00 0.00 C ATOM 465 CG ARG B 31 -15.216 -2.483 -5.046 1.00 0.00 C ATOM 466 CD ARG B 31 -14.188 -2.050 -6.099 1.00 0.00 C ATOM 467 NE ARG B 31 -13.289 -3.129 -6.544 1.00 0.00 N ATOM 468 CZ ARG B 31 -13.591 -4.116 -7.392 1.00 0.00 C ATOM 469 NH1 ARG B 31 -14.854 -4.339 -7.744 1.00 0.00 N ATOM 470 NH2 ARG B 31 -12.634 -4.902 -7.874 1.00 0.00 N ATOM 0 H ARG B 31 -13.960 -2.623 -1.262 1.00 0.00 H new ATOM 0 HA ARG B 31 -16.406 -2.155 -2.565 1.00 0.00 H new ATOM 0 HB2 ARG B 31 -14.061 -1.689 -3.410 1.00 0.00 H new ATOM 0 HB3 ARG B 31 -13.848 -3.410 -3.664 1.00 0.00 H new ATOM 0 HG2 ARG B 31 -15.653 -3.438 -5.337 1.00 0.00 H new ATOM 0 HG3 ARG B 31 -16.029 -1.758 -5.014 1.00 0.00 H new ATOM 0 HD2 ARG B 31 -14.717 -1.653 -6.965 1.00 0.00 H new ATOM 0 HD3 ARG B 31 -13.587 -1.237 -5.691 1.00 0.00 H new ATOM 0 HE ARG B 31 -12.341 -3.122 -6.167 1.00 0.00 H new ATOM 0 HH11 ARG B 31 -15.600 -3.755 -7.366 1.00 0.00 H new ATOM 0 HH12 ARG B 31 -15.077 -5.094 -8.392 1.00 0.00 H new ATOM 0 HH21 ARG B 31 -11.664 -4.753 -7.597 1.00 0.00 H new ATOM 0 HH22 ARG B 31 -12.870 -5.654 -8.521 1.00 0.00 H new ATOM 484 N HIS B 32 -15.865 -5.277 -2.074 1.00 0.00 N ATOM 485 CA HIS B 32 -16.393 -6.631 -2.166 1.00 0.00 C ATOM 486 C HIS B 32 -17.388 -6.948 -1.033 1.00 0.00 C ATOM 487 O HIS B 32 -17.693 -8.122 -0.804 1.00 0.00 O ATOM 488 CB HIS B 32 -15.202 -7.605 -2.198 1.00 0.00 C ATOM 489 CG HIS B 32 -15.452 -8.826 -3.047 1.00 0.00 C ATOM 490 ND1 HIS B 32 -16.200 -9.926 -2.697 1.00 0.00 N ATOM 491 CD2 HIS B 32 -14.988 -9.023 -4.319 1.00 0.00 C ATOM 492 CE1 HIS B 32 -16.185 -10.771 -3.738 1.00 0.00 C ATOM 493 NE2 HIS B 32 -15.480 -10.257 -4.769 1.00 0.00 N ATOM 0 H HIS B 32 -15.096 -5.196 -1.409 1.00 0.00 H new ATOM 0 HA HIS B 32 -16.972 -6.739 -3.083 1.00 0.00 H new ATOM 0 HB2 HIS B 32 -14.324 -7.082 -2.576 1.00 0.00 H new ATOM 0 HB3 HIS B 32 -14.972 -7.920 -1.180 1.00 0.00 H new ATOM 0 HD2 HIS B 32 -14.356 -8.348 -4.877 1.00 0.00 H new ATOM 0 HE1 HIS B 32 -16.672 -11.735 -3.750 1.00 0.00 H new ATOM 0 HE2 HIS B 32 -15.335 -10.679 -5.686 1.00 0.00 H new ATOM 501 N ARG B 33 -17.792 -5.957 -0.220 1.00 0.00 N ATOM 502 CA ARG B 33 -18.722 -6.151 0.902 1.00 0.00 C ATOM 503 C ARG B 33 -19.775 -5.048 1.019 1.00 0.00 C ATOM 504 O ARG B 33 -20.953 -5.384 1.108 1.00 0.00 O ATOM 505 CB ARG B 33 -17.955 -6.299 2.237 1.00 0.00 C ATOM 506 CG ARG B 33 -16.936 -7.451 2.204 1.00 0.00 C ATOM 507 CD ARG B 33 -16.317 -7.792 3.561 1.00 0.00 C ATOM 508 NE ARG B 33 -15.206 -8.744 3.378 1.00 0.00 N ATOM 509 CZ ARG B 33 -14.892 -9.811 4.115 1.00 0.00 C ATOM 510 NH1 ARG B 33 -15.684 -10.237 5.089 1.00 0.00 N ATOM 511 NH2 ARG B 33 -13.755 -10.458 3.914 1.00 0.00 N ATOM 0 H ARG B 33 -17.479 -4.992 -0.325 1.00 0.00 H new ATOM 0 HA ARG B 33 -19.259 -7.075 0.687 1.00 0.00 H new ATOM 0 HB2 ARG B 33 -17.437 -5.366 2.461 1.00 0.00 H new ATOM 0 HB3 ARG B 33 -18.667 -6.470 3.045 1.00 0.00 H new ATOM 0 HG2 ARG B 33 -17.426 -8.341 1.809 1.00 0.00 H new ATOM 0 HG3 ARG B 33 -16.137 -7.192 1.509 1.00 0.00 H new ATOM 0 HD2 ARG B 33 -15.955 -6.885 4.044 1.00 0.00 H new ATOM 0 HD3 ARG B 33 -17.073 -8.223 4.218 1.00 0.00 H new ATOM 0 HE ARG B 33 -14.596 -8.563 2.581 1.00 0.00 H new ATOM 0 HH11 ARG B 33 -16.556 -9.746 5.289 1.00 0.00 H new ATOM 0 HH12 ARG B 33 -15.422 -11.055 5.638 1.00 0.00 H new ATOM 0 HH21 ARG B 33 -13.109 -10.142 3.190 1.00 0.00 H new ATOM 0 HH22 ARG B 33 -13.524 -11.273 4.483 1.00 0.00 H new ATOM 525 N TYR B 34 -19.425 -3.786 0.760 1.00 0.00 N ATOM 526 CA TYR B 34 -20.305 -2.624 0.866 1.00 0.00 C ATOM 527 C TYR B 34 -20.941 -2.606 2.264 1.00 0.00 C ATOM 528 O TYR B 34 -22.157 -2.613 2.447 1.00 0.00 O ATOM 529 CB TYR B 34 -21.303 -2.533 -0.299 1.00 0.00 C ATOM 530 CG TYR B 34 -22.099 -1.239 -0.311 1.00 0.00 C ATOM 531 CD1 TYR B 34 -21.453 -0.024 -0.611 1.00 0.00 C ATOM 532 CD2 TYR B 34 -23.459 -1.233 0.060 1.00 0.00 C ATOM 533 CE1 TYR B 34 -22.137 1.196 -0.463 1.00 0.00 C ATOM 534 CE2 TYR B 34 -24.155 -0.017 0.186 1.00 0.00 C ATOM 535 CZ TYR B 34 -23.481 1.207 -0.031 1.00 0.00 C ATOM 536 OH TYR B 34 -24.131 2.389 0.155 1.00 0.00 O ATOM 0 H TYR B 34 -18.483 -3.538 0.459 1.00 0.00 H new ATOM 0 HA TYR B 34 -19.722 -1.709 0.765 1.00 0.00 H new ATOM 0 HB2 TYR B 34 -20.761 -2.626 -1.240 1.00 0.00 H new ATOM 0 HB3 TYR B 34 -21.993 -3.375 -0.243 1.00 0.00 H new ATOM 0 HD1 TYR B 34 -20.429 -0.029 -0.956 1.00 0.00 H new ATOM 0 HD2 TYR B 34 -23.969 -2.166 0.248 1.00 0.00 H new ATOM 0 HE1 TYR B 34 -21.633 2.126 -0.680 1.00 0.00 H new ATOM 0 HE2 TYR B 34 -25.203 -0.018 0.448 1.00 0.00 H new ATOM 0 HH TYR B 34 -25.048 2.215 0.452 1.00 0.00 H new