USER MOD reduce.3.24.130724 H: found=0, std=0, add=317, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 316 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 : A 17 HIS : no HE2:sc= -10.6! C(o=-11!,f=-12!) USER MOD Single : A 18 GLN : amide:sc= 0 K(o=0,f=-0.73) USER MOD Single : A 20 MET CE :methyl 162:sc= -3.69 (180deg=-6.12!) USER MOD Single : A 22 ASN : amide:sc= -0.0108 K(o=-0.011,f=-1.4!) USER MOD Single : A 23 GLN : amide:sc=-0.00851 X(o=-0.0085,f=-0.076) USER MOD Single : A 30 CYS SG : rot 143:sc= 1.29 USER MOD Single : A 34 GLN : amide:sc= -0.55 X(o=-0.55,f=-0.54) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= -0.287 K(o=-0.29,f=-3.1!) USER MOD Single : A 40 GLN : amide:sc= -0.0569 K(o=-0.057,f=-1.4) USER MOD Single : A 43 HIS : no HE2:sc= -1.7! C(o=-1.7!,f=-4!) USER MOD Single : A 45 GLN :FLIP amide:sc= -0.854 F(o=-2.6,f=-0.85) USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 SER OG : rot 72:sc= 0.485 USER MOD Single : A 52 THR OG1 : rot 78:sc= 0.00632 USER MOD ----------------------------------------------------------------- ATOM 153 N GLU A 14 6.693 -4.431 -11.349 1.00 0.00 N ATOM 154 CA GLU A 14 6.130 -5.705 -10.934 1.00 0.00 C ATOM 155 C GLU A 14 6.884 -6.248 -9.718 1.00 0.00 C ATOM 156 O GLU A 14 6.286 -6.495 -8.672 1.00 0.00 O ATOM 157 CB GLU A 14 6.148 -6.713 -12.085 1.00 0.00 C ATOM 158 CG GLU A 14 4.771 -7.353 -12.274 1.00 0.00 C ATOM 159 CD GLU A 14 4.119 -6.877 -13.574 1.00 0.00 C ATOM 160 OE1 GLU A 14 4.648 -7.249 -14.644 1.00 0.00 O ATOM 161 OE2 GLU A 14 3.106 -6.153 -13.468 1.00 0.00 O ATOM 0 HA GLU A 14 5.090 -5.545 -10.650 1.00 0.00 H new ATOM 0 HB2 GLU A 14 6.451 -6.214 -13.006 1.00 0.00 H new ATOM 0 HB3 GLU A 14 6.888 -7.487 -11.884 1.00 0.00 H new ATOM 0 HG2 GLU A 14 4.869 -8.438 -12.289 1.00 0.00 H new ATOM 0 HG3 GLU A 14 4.130 -7.102 -11.429 1.00 0.00 H new ATOM 168 N LEU A 15 8.186 -6.418 -9.896 1.00 0.00 N ATOM 169 CA LEU A 15 9.027 -6.927 -8.827 1.00 0.00 C ATOM 170 C LEU A 15 8.713 -6.173 -7.533 1.00 0.00 C ATOM 171 O LEU A 15 8.183 -6.751 -6.586 1.00 0.00 O ATOM 172 CB LEU A 15 10.502 -6.867 -9.231 1.00 0.00 C ATOM 173 CG LEU A 15 11.339 -8.104 -8.897 1.00 0.00 C ATOM 174 CD1 LEU A 15 11.134 -9.203 -9.941 1.00 0.00 C ATOM 175 CD2 LEU A 15 12.816 -7.738 -8.733 1.00 0.00 C ATOM 0 H LEU A 15 8.679 -6.212 -10.765 1.00 0.00 H new ATOM 0 HA LEU A 15 8.813 -7.980 -8.643 1.00 0.00 H new ATOM 0 HB2 LEU A 15 10.557 -6.695 -10.306 1.00 0.00 H new ATOM 0 HB3 LEU A 15 10.956 -6.003 -8.746 1.00 0.00 H new ATOM 0 HG LEU A 15 10.997 -8.500 -7.941 1.00 0.00 H new ATOM 0 HD11 LEU A 15 11.740 -10.071 -9.680 1.00 0.00 H new ATOM 0 HD12 LEU A 15 10.083 -9.489 -9.966 1.00 0.00 H new ATOM 0 HD13 LEU A 15 11.433 -8.833 -10.922 1.00 0.00 H new ATOM 0 HD21 LEU A 15 13.389 -8.635 -8.496 1.00 0.00 H new ATOM 0 HD22 LEU A 15 13.189 -7.304 -9.661 1.00 0.00 H new ATOM 0 HD23 LEU A 15 12.924 -7.014 -7.925 1.00 0.00 H new ATOM 187 N ARG A 16 9.053 -4.892 -7.535 1.00 0.00 N ATOM 188 CA ARG A 16 8.814 -4.053 -6.374 1.00 0.00 C ATOM 189 C ARG A 16 7.467 -4.400 -5.736 1.00 0.00 C ATOM 190 O ARG A 16 7.408 -4.772 -4.565 1.00 0.00 O ATOM 191 CB ARG A 16 8.824 -2.571 -6.754 1.00 0.00 C ATOM 192 CG ARG A 16 9.034 -1.690 -5.521 1.00 0.00 C ATOM 193 CD ARG A 16 7.706 -1.406 -4.816 1.00 0.00 C ATOM 194 NE ARG A 16 7.557 0.047 -4.581 1.00 0.00 N ATOM 195 CZ ARG A 16 7.379 0.951 -5.554 1.00 0.00 C ATOM 196 NH1 ARG A 16 7.327 0.557 -6.834 1.00 0.00 N ATOM 197 NH2 ARG A 16 7.254 2.250 -5.248 1.00 0.00 N ATOM 0 H ARG A 16 9.492 -4.415 -8.323 1.00 0.00 H new ATOM 0 HA ARG A 16 9.616 -4.239 -5.660 1.00 0.00 H new ATOM 0 HB2 ARG A 16 9.616 -2.383 -7.479 1.00 0.00 H new ATOM 0 HB3 ARG A 16 7.882 -2.309 -7.236 1.00 0.00 H new ATOM 0 HG2 ARG A 16 9.718 -2.183 -4.830 1.00 0.00 H new ATOM 0 HG3 ARG A 16 9.501 -0.750 -5.816 1.00 0.00 H new ATOM 0 HD2 ARG A 16 6.878 -1.771 -5.423 1.00 0.00 H new ATOM 0 HD3 ARG A 16 7.667 -1.942 -3.868 1.00 0.00 H new ATOM 0 HE ARG A 16 7.592 0.382 -3.618 1.00 0.00 H new ATOM 0 HH11 ARG A 16 7.423 -0.431 -7.068 1.00 0.00 H new ATOM 0 HH12 ARG A 16 7.191 1.245 -7.574 1.00 0.00 H new ATOM 0 HH21 ARG A 16 7.294 2.551 -4.274 1.00 0.00 H new ATOM 0 HH22 ARG A 16 7.119 2.938 -5.989 1.00 0.00 H new ATOM 211 N HIS A 17 6.419 -4.266 -6.535 1.00 0.00 N ATOM 212 CA HIS A 17 5.076 -4.560 -6.063 1.00 0.00 C ATOM 213 C HIS A 17 5.089 -5.861 -5.258 1.00 0.00 C ATOM 214 O HIS A 17 4.841 -5.853 -4.054 1.00 0.00 O ATOM 215 CB HIS A 17 4.086 -4.594 -7.229 1.00 0.00 C ATOM 216 CG HIS A 17 2.994 -5.626 -7.078 1.00 0.00 C ATOM 217 ND1 HIS A 17 2.383 -6.236 -8.159 1.00 0.00 N ATOM 218 CD2 HIS A 17 2.411 -6.149 -5.961 1.00 0.00 C ATOM 219 CE1 HIS A 17 1.475 -7.085 -7.703 1.00 0.00 C ATOM 220 NE2 HIS A 17 1.493 -7.030 -6.340 1.00 0.00 N ATOM 0 H HIS A 17 6.472 -3.958 -7.506 1.00 0.00 H new ATOM 0 HA HIS A 17 4.738 -3.765 -5.398 1.00 0.00 H new ATOM 0 HB2 HIS A 17 3.630 -3.610 -7.333 1.00 0.00 H new ATOM 0 HB3 HIS A 17 4.633 -4.791 -8.151 1.00 0.00 H new ATOM 0 HD1 HIS A 17 2.596 -6.061 -9.141 1.00 0.00 H new ATOM 0 HD2 HIS A 17 2.655 -5.890 -4.941 1.00 0.00 H new ATOM 0 HE1 HIS A 17 0.833 -7.711 -8.305 1.00 0.00 H new ATOM 228 N GLN A 18 5.381 -6.949 -5.957 1.00 0.00 N ATOM 229 CA GLN A 18 5.430 -8.255 -5.322 1.00 0.00 C ATOM 230 C GLN A 18 6.189 -8.173 -3.996 1.00 0.00 C ATOM 231 O GLN A 18 5.658 -8.541 -2.949 1.00 0.00 O ATOM 232 CB GLN A 18 6.061 -9.293 -6.252 1.00 0.00 C ATOM 233 CG GLN A 18 5.298 -10.618 -6.193 1.00 0.00 C ATOM 234 CD GLN A 18 5.920 -11.651 -7.135 1.00 0.00 C ATOM 235 OE1 GLN A 18 6.570 -11.324 -8.114 1.00 0.00 O ATOM 236 NE2 GLN A 18 5.685 -12.913 -6.785 1.00 0.00 N ATOM 0 H GLN A 18 5.586 -6.952 -6.956 1.00 0.00 H new ATOM 0 HA GLN A 18 4.409 -8.575 -5.114 1.00 0.00 H new ATOM 0 HB2 GLN A 18 6.064 -8.916 -7.275 1.00 0.00 H new ATOM 0 HB3 GLN A 18 7.101 -9.455 -5.969 1.00 0.00 H new ATOM 0 HG2 GLN A 18 5.305 -11.001 -5.172 1.00 0.00 H new ATOM 0 HG3 GLN A 18 4.255 -10.454 -6.465 1.00 0.00 H new ATOM 0 HE21 GLN A 18 5.132 -13.117 -5.952 1.00 0.00 H new ATOM 0 HE22 GLN A 18 6.058 -13.677 -7.349 1.00 0.00 H new ATOM 245 N VAL A 19 7.419 -7.688 -4.084 1.00 0.00 N ATOM 246 CA VAL A 19 8.256 -7.553 -2.904 1.00 0.00 C ATOM 247 C VAL A 19 7.464 -6.849 -1.800 1.00 0.00 C ATOM 248 O VAL A 19 7.374 -7.350 -0.680 1.00 0.00 O ATOM 249 CB VAL A 19 9.554 -6.829 -3.264 1.00 0.00 C ATOM 250 CG1 VAL A 19 10.363 -6.496 -2.008 1.00 0.00 C ATOM 251 CG2 VAL A 19 10.387 -7.652 -4.249 1.00 0.00 C ATOM 0 H VAL A 19 7.856 -7.384 -4.954 1.00 0.00 H new ATOM 0 HA VAL A 19 8.542 -8.534 -2.524 1.00 0.00 H new ATOM 0 HB VAL A 19 9.289 -5.891 -3.751 1.00 0.00 H new ATOM 0 HG11 VAL A 19 11.281 -5.982 -2.292 1.00 0.00 H new ATOM 0 HG12 VAL A 19 9.773 -5.852 -1.356 1.00 0.00 H new ATOM 0 HG13 VAL A 19 10.612 -7.417 -1.481 1.00 0.00 H new ATOM 0 HG21 VAL A 19 11.304 -7.114 -4.488 1.00 0.00 H new ATOM 0 HG22 VAL A 19 10.637 -8.613 -3.800 1.00 0.00 H new ATOM 0 HG23 VAL A 19 9.814 -7.816 -5.162 1.00 0.00 H new ATOM 261 N MET A 20 6.911 -5.698 -2.155 1.00 0.00 N ATOM 262 CA MET A 20 6.130 -4.920 -1.208 1.00 0.00 C ATOM 263 C MET A 20 5.085 -5.793 -0.511 1.00 0.00 C ATOM 264 O MET A 20 5.177 -6.039 0.690 1.00 0.00 O ATOM 265 CB MET A 20 5.432 -3.774 -1.943 1.00 0.00 C ATOM 266 CG MET A 20 6.171 -2.452 -1.725 1.00 0.00 C ATOM 267 SD MET A 20 5.399 -1.157 -2.681 1.00 0.00 S ATOM 268 CE MET A 20 3.680 -1.539 -2.388 1.00 0.00 C ATOM 0 H MET A 20 6.988 -5.286 -3.085 1.00 0.00 H new ATOM 0 HA MET A 20 6.804 -4.520 -0.451 1.00 0.00 H new ATOM 0 HB2 MET A 20 5.384 -3.997 -3.009 1.00 0.00 H new ATOM 0 HB3 MET A 20 4.405 -3.683 -1.590 1.00 0.00 H new ATOM 0 HG2 MET A 20 6.160 -2.190 -0.667 1.00 0.00 H new ATOM 0 HG3 MET A 20 7.216 -2.557 -2.017 1.00 0.00 H new ATOM 0 HE1 MET A 20 3.068 -0.671 -2.633 1.00 0.00 H new ATOM 0 HE2 MET A 20 3.383 -2.381 -3.013 1.00 0.00 H new ATOM 0 HE3 MET A 20 3.539 -1.798 -1.339 1.00 0.00 H new ATOM 278 N ILE A 21 4.114 -6.238 -1.296 1.00 0.00 N ATOM 279 CA ILE A 21 3.052 -7.078 -0.769 1.00 0.00 C ATOM 280 C ILE A 21 3.645 -8.081 0.223 1.00 0.00 C ATOM 281 O ILE A 21 3.216 -8.148 1.374 1.00 0.00 O ATOM 282 CB ILE A 21 2.270 -7.732 -1.911 1.00 0.00 C ATOM 283 CG1 ILE A 21 1.385 -6.709 -2.625 1.00 0.00 C ATOM 284 CG2 ILE A 21 1.468 -8.933 -1.408 1.00 0.00 C ATOM 285 CD1 ILE A 21 0.604 -7.363 -3.767 1.00 0.00 C ATOM 0 H ILE A 21 4.041 -6.033 -2.292 1.00 0.00 H new ATOM 0 HA ILE A 21 2.328 -6.476 -0.220 1.00 0.00 H new ATOM 0 HB ILE A 21 2.984 -8.107 -2.644 1.00 0.00 H new ATOM 0 HG12 ILE A 21 0.690 -6.264 -1.913 1.00 0.00 H new ATOM 0 HG13 ILE A 21 2.001 -5.900 -3.017 1.00 0.00 H new ATOM 0 HG21 ILE A 21 0.922 -9.379 -2.239 1.00 0.00 H new ATOM 0 HG22 ILE A 21 2.147 -9.671 -0.982 1.00 0.00 H new ATOM 0 HG23 ILE A 21 0.763 -8.605 -0.644 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -0.017 -6.614 -4.258 1.00 0.00 H new ATOM 0 HD12 ILE A 21 1.302 -7.786 -4.489 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -0.030 -8.155 -3.368 1.00 0.00 H new ATOM 297 N ASN A 22 4.623 -8.834 -0.259 1.00 0.00 N ATOM 298 CA ASN A 22 5.279 -9.830 0.571 1.00 0.00 C ATOM 299 C ASN A 22 5.678 -9.193 1.904 1.00 0.00 C ATOM 300 O ASN A 22 5.353 -9.718 2.968 1.00 0.00 O ATOM 301 CB ASN A 22 6.549 -10.356 -0.100 1.00 0.00 C ATOM 302 CG ASN A 22 7.004 -11.669 0.540 1.00 0.00 C ATOM 303 OD1 ASN A 22 6.327 -12.252 1.371 1.00 0.00 O ATOM 304 ND2 ASN A 22 8.186 -12.100 0.109 1.00 0.00 N ATOM 0 H ASN A 22 4.977 -8.774 -1.214 1.00 0.00 H new ATOM 0 HA ASN A 22 4.583 -10.655 0.722 1.00 0.00 H new ATOM 0 HB2 ASN A 22 6.366 -10.510 -1.163 1.00 0.00 H new ATOM 0 HB3 ASN A 22 7.342 -9.613 -0.018 1.00 0.00 H new ATOM 0 HD21 ASN A 22 8.577 -12.967 0.476 1.00 0.00 H new ATOM 0 HD22 ASN A 22 8.701 -11.563 -0.589 1.00 0.00 H new ATOM 311 N GLN A 23 6.375 -8.072 1.802 1.00 0.00 N ATOM 312 CA GLN A 23 6.822 -7.358 2.987 1.00 0.00 C ATOM 313 C GLN A 23 5.628 -7.011 3.878 1.00 0.00 C ATOM 314 O GLN A 23 5.565 -7.435 5.031 1.00 0.00 O ATOM 315 CB GLN A 23 7.606 -6.101 2.607 1.00 0.00 C ATOM 316 CG GLN A 23 9.103 -6.291 2.861 1.00 0.00 C ATOM 317 CD GLN A 23 9.888 -5.034 2.480 1.00 0.00 C ATOM 318 OE1 GLN A 23 9.540 -3.921 2.837 1.00 0.00 O ATOM 319 NE2 GLN A 23 10.964 -5.273 1.735 1.00 0.00 N ATOM 0 H GLN A 23 6.642 -7.640 0.917 1.00 0.00 H new ATOM 0 HA GLN A 23 7.493 -8.008 3.548 1.00 0.00 H new ATOM 0 HB2 GLN A 23 7.439 -5.868 1.556 1.00 0.00 H new ATOM 0 HB3 GLN A 23 7.240 -5.252 3.184 1.00 0.00 H new ATOM 0 HG2 GLN A 23 9.270 -6.524 3.913 1.00 0.00 H new ATOM 0 HG3 GLN A 23 9.468 -7.141 2.284 1.00 0.00 H new ATOM 0 HE21 GLN A 23 11.199 -6.230 1.471 1.00 0.00 H new ATOM 0 HE22 GLN A 23 11.554 -4.500 1.428 1.00 0.00 H new ATOM 328 N PHE A 24 4.710 -6.242 3.311 1.00 0.00 N ATOM 329 CA PHE A 24 3.522 -5.833 4.040 1.00 0.00 C ATOM 330 C PHE A 24 2.880 -7.023 4.755 1.00 0.00 C ATOM 331 O PHE A 24 2.556 -6.940 5.939 1.00 0.00 O ATOM 332 CB PHE A 24 2.534 -5.278 3.011 1.00 0.00 C ATOM 333 CG PHE A 24 1.554 -4.251 3.580 1.00 0.00 C ATOM 334 CD1 PHE A 24 1.920 -2.946 3.686 1.00 0.00 C ATOM 335 CD2 PHE A 24 0.314 -4.644 3.980 1.00 0.00 C ATOM 336 CE1 PHE A 24 1.010 -1.993 4.214 1.00 0.00 C ATOM 337 CE2 PHE A 24 -0.596 -3.691 4.509 1.00 0.00 C ATOM 338 CZ PHE A 24 -0.229 -2.386 4.614 1.00 0.00 C ATOM 0 H PHE A 24 4.765 -5.891 2.355 1.00 0.00 H new ATOM 0 HA PHE A 24 3.786 -5.090 4.793 1.00 0.00 H new ATOM 0 HB2 PHE A 24 3.094 -4.818 2.196 1.00 0.00 H new ATOM 0 HB3 PHE A 24 1.969 -6.106 2.582 1.00 0.00 H new ATOM 0 HD1 PHE A 24 2.904 -2.634 3.368 1.00 0.00 H new ATOM 0 HD2 PHE A 24 0.022 -5.680 3.895 1.00 0.00 H new ATOM 0 HE1 PHE A 24 1.301 -0.956 4.298 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -1.580 -4.003 4.828 1.00 0.00 H new ATOM 0 HZ PHE A 24 -0.922 -1.661 5.015 1.00 0.00 H new ATOM 348 N VAL A 25 2.715 -8.104 4.006 1.00 0.00 N ATOM 349 CA VAL A 25 2.117 -9.310 4.553 1.00 0.00 C ATOM 350 C VAL A 25 2.995 -9.838 5.690 1.00 0.00 C ATOM 351 O VAL A 25 2.496 -10.458 6.627 1.00 0.00 O ATOM 352 CB VAL A 25 1.898 -10.337 3.440 1.00 0.00 C ATOM 353 CG1 VAL A 25 1.304 -11.631 3.999 1.00 0.00 C ATOM 354 CG2 VAL A 25 1.015 -9.762 2.330 1.00 0.00 C ATOM 0 H VAL A 25 2.985 -8.169 3.025 1.00 0.00 H new ATOM 0 HA VAL A 25 1.135 -9.093 4.974 1.00 0.00 H new ATOM 0 HB VAL A 25 2.869 -10.574 3.006 1.00 0.00 H new ATOM 0 HG11 VAL A 25 1.158 -12.344 3.188 1.00 0.00 H new ATOM 0 HG12 VAL A 25 1.985 -12.055 4.737 1.00 0.00 H new ATOM 0 HG13 VAL A 25 0.345 -11.417 4.471 1.00 0.00 H new ATOM 0 HG21 VAL A 25 0.875 -10.512 1.551 1.00 0.00 H new ATOM 0 HG22 VAL A 25 0.046 -9.483 2.744 1.00 0.00 H new ATOM 0 HG23 VAL A 25 1.494 -8.881 1.903 1.00 0.00 H new ATOM 364 N LEU A 26 4.287 -9.573 5.568 1.00 0.00 N ATOM 365 CA LEU A 26 5.239 -10.014 6.574 1.00 0.00 C ATOM 366 C LEU A 26 5.180 -9.069 7.775 1.00 0.00 C ATOM 367 O LEU A 26 4.891 -9.496 8.892 1.00 0.00 O ATOM 368 CB LEU A 26 6.637 -10.149 5.966 1.00 0.00 C ATOM 369 CG LEU A 26 6.982 -11.517 5.375 1.00 0.00 C ATOM 370 CD1 LEU A 26 8.337 -11.482 4.666 1.00 0.00 C ATOM 371 CD2 LEU A 26 6.923 -12.608 6.446 1.00 0.00 C ATOM 0 H LEU A 26 4.697 -9.059 4.788 1.00 0.00 H new ATOM 0 HA LEU A 26 4.977 -11.008 6.937 1.00 0.00 H new ATOM 0 HB2 LEU A 26 6.745 -9.399 5.182 1.00 0.00 H new ATOM 0 HB3 LEU A 26 7.371 -9.913 6.736 1.00 0.00 H new ATOM 0 HG LEU A 26 6.232 -11.763 4.623 1.00 0.00 H new ATOM 0 HD11 LEU A 26 8.558 -12.467 4.255 1.00 0.00 H new ATOM 0 HD12 LEU A 26 8.306 -10.750 3.859 1.00 0.00 H new ATOM 0 HD13 LEU A 26 9.113 -11.204 5.379 1.00 0.00 H new ATOM 0 HD21 LEU A 26 7.172 -13.570 5.999 1.00 0.00 H new ATOM 0 HD22 LEU A 26 7.637 -12.380 7.238 1.00 0.00 H new ATOM 0 HD23 LEU A 26 5.918 -12.652 6.865 1.00 0.00 H new ATOM 383 N ALA A 27 5.458 -7.802 7.505 1.00 0.00 N ATOM 384 CA ALA A 27 5.440 -6.792 8.550 1.00 0.00 C ATOM 385 C ALA A 27 4.150 -6.928 9.362 1.00 0.00 C ATOM 386 O ALA A 27 4.188 -6.971 10.591 1.00 0.00 O ATOM 387 CB ALA A 27 5.591 -5.405 7.923 1.00 0.00 C ATOM 0 H ALA A 27 5.697 -7.452 6.577 1.00 0.00 H new ATOM 0 HA ALA A 27 6.277 -6.933 9.234 1.00 0.00 H new ATOM 0 HB1 ALA A 27 5.577 -4.648 8.707 1.00 0.00 H new ATOM 0 HB2 ALA A 27 6.536 -5.351 7.383 1.00 0.00 H new ATOM 0 HB3 ALA A 27 4.767 -5.226 7.232 1.00 0.00 H new ATOM 393 N ALA A 28 3.040 -6.991 8.643 1.00 0.00 N ATOM 394 CA ALA A 28 1.741 -7.121 9.281 1.00 0.00 C ATOM 395 C ALA A 28 1.562 -8.558 9.777 1.00 0.00 C ATOM 396 O ALA A 28 1.478 -8.797 10.980 1.00 0.00 O ATOM 397 CB ALA A 28 0.645 -6.703 8.299 1.00 0.00 C ATOM 0 H ALA A 28 3.013 -6.954 7.624 1.00 0.00 H new ATOM 0 HA ALA A 28 1.672 -6.462 10.147 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -0.329 -6.801 8.778 1.00 0.00 H new ATOM 0 HB2 ALA A 28 0.800 -5.666 8.000 1.00 0.00 H new ATOM 0 HB3 ALA A 28 0.682 -7.344 7.418 1.00 0.00 H new ATOM 403 N GLY A 29 1.511 -9.477 8.823 1.00 0.00 N ATOM 404 CA GLY A 29 1.344 -10.883 9.148 1.00 0.00 C ATOM 405 C GLY A 29 -0.074 -11.357 8.821 1.00 0.00 C ATOM 406 O GLY A 29 -0.605 -12.244 9.488 1.00 0.00 O ATOM 0 H GLY A 29 1.582 -9.275 7.826 1.00 0.00 H new ATOM 0 HA2 GLY A 29 2.068 -11.477 8.590 1.00 0.00 H new ATOM 0 HA3 GLY A 29 1.549 -11.042 10.207 1.00 0.00 H new ATOM 410 N CYS A 30 -0.646 -10.744 7.795 1.00 0.00 N ATOM 411 CA CYS A 30 -1.992 -11.092 7.372 1.00 0.00 C ATOM 412 C CYS A 30 -1.901 -11.803 6.020 1.00 0.00 C ATOM 413 O CYS A 30 -0.807 -12.055 5.519 1.00 0.00 O ATOM 414 CB CYS A 30 -2.901 -9.863 7.310 1.00 0.00 C ATOM 415 SG CYS A 30 -3.545 -9.477 8.979 1.00 0.00 S ATOM 0 H CYS A 30 -0.202 -10.009 7.244 1.00 0.00 H new ATOM 0 HA CYS A 30 -2.445 -11.761 8.104 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -2.347 -9.010 6.919 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -3.729 -10.047 6.625 1.00 0.00 H new ATOM 0 HG CYS A 30 -3.604 -8.188 9.134 1.00 0.00 H new ATOM 421 N ALA A 31 -3.067 -12.107 5.468 1.00 0.00 N ATOM 422 CA ALA A 31 -3.133 -12.784 4.184 1.00 0.00 C ATOM 423 C ALA A 31 -2.277 -12.026 3.168 1.00 0.00 C ATOM 424 O ALA A 31 -1.901 -10.878 3.401 1.00 0.00 O ATOM 425 CB ALA A 31 -4.594 -12.902 3.743 1.00 0.00 C ATOM 0 H ALA A 31 -3.973 -11.897 5.887 1.00 0.00 H new ATOM 0 HA ALA A 31 -2.734 -13.795 4.263 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -4.643 -13.410 2.780 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -5.153 -13.474 4.484 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -5.028 -11.906 3.651 1.00 0.00 H new ATOM 431 N ALA A 32 -1.994 -12.698 2.062 1.00 0.00 N ATOM 432 CA ALA A 32 -1.189 -12.102 1.009 1.00 0.00 C ATOM 433 C ALA A 32 -2.078 -11.216 0.133 1.00 0.00 C ATOM 434 O ALA A 32 -1.826 -10.020 -0.004 1.00 0.00 O ATOM 435 CB ALA A 32 -0.496 -13.206 0.208 1.00 0.00 C ATOM 0 H ALA A 32 -2.308 -13.650 1.872 1.00 0.00 H new ATOM 0 HA ALA A 32 -0.409 -11.470 1.434 1.00 0.00 H new ATOM 0 HB1 ALA A 32 0.108 -12.758 -0.582 1.00 0.00 H new ATOM 0 HB2 ALA A 32 0.146 -13.788 0.870 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -1.247 -13.860 -0.236 1.00 0.00 H new ATOM 441 N ASP A 33 -3.099 -11.839 -0.438 1.00 0.00 N ATOM 442 CA ASP A 33 -4.026 -11.122 -1.297 1.00 0.00 C ATOM 443 C ASP A 33 -4.396 -9.790 -0.642 1.00 0.00 C ATOM 444 O ASP A 33 -4.436 -8.756 -1.308 1.00 0.00 O ATOM 445 CB ASP A 33 -5.314 -11.921 -1.504 1.00 0.00 C ATOM 446 CG ASP A 33 -6.070 -11.605 -2.797 1.00 0.00 C ATOM 447 OD1 ASP A 33 -5.445 -10.983 -3.682 1.00 0.00 O ATOM 448 OD2 ASP A 33 -7.256 -11.993 -2.870 1.00 0.00 O ATOM 0 H ASP A 33 -3.304 -12.831 -0.323 1.00 0.00 H new ATOM 0 HA ASP A 33 -3.540 -10.964 -2.260 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -5.070 -12.983 -1.494 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -5.977 -11.738 -0.659 1.00 0.00 H new ATOM 453 N GLN A 34 -4.658 -9.857 0.655 1.00 0.00 N ATOM 454 CA GLN A 34 -5.023 -8.669 1.407 1.00 0.00 C ATOM 455 C GLN A 34 -4.077 -7.515 1.070 1.00 0.00 C ATOM 456 O GLN A 34 -4.521 -6.440 0.670 1.00 0.00 O ATOM 457 CB GLN A 34 -5.028 -8.952 2.911 1.00 0.00 C ATOM 458 CG GLN A 34 -6.303 -9.690 3.326 1.00 0.00 C ATOM 459 CD GLN A 34 -7.549 -8.886 2.946 1.00 0.00 C ATOM 460 OE1 GLN A 34 -7.714 -7.736 3.317 1.00 0.00 O ATOM 461 NE2 GLN A 34 -8.414 -9.555 2.189 1.00 0.00 N ATOM 0 H GLN A 34 -4.625 -10.716 1.204 1.00 0.00 H new ATOM 0 HA GLN A 34 -6.034 -8.379 1.121 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -4.155 -9.549 3.175 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -4.951 -8.014 3.461 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -6.335 -10.667 2.844 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -6.293 -9.865 4.402 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -8.214 -10.517 1.914 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -9.278 -9.107 1.884 1.00 0.00 H new ATOM 470 N ALA A 35 -2.790 -7.777 1.244 1.00 0.00 N ATOM 471 CA ALA A 35 -1.777 -6.774 0.963 1.00 0.00 C ATOM 472 C ALA A 35 -2.153 -6.020 -0.314 1.00 0.00 C ATOM 473 O ALA A 35 -2.359 -4.808 -0.285 1.00 0.00 O ATOM 474 CB ALA A 35 -0.406 -7.447 0.862 1.00 0.00 C ATOM 0 H ALA A 35 -2.425 -8.670 1.576 1.00 0.00 H new ATOM 0 HA ALA A 35 -1.723 -6.045 1.772 1.00 0.00 H new ATOM 0 HB1 ALA A 35 0.354 -6.695 0.651 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -0.174 -7.943 1.804 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -0.420 -8.183 0.058 1.00 0.00 H new ATOM 480 N LYS A 36 -2.230 -6.769 -1.404 1.00 0.00 N ATOM 481 CA LYS A 36 -2.577 -6.187 -2.689 1.00 0.00 C ATOM 482 C LYS A 36 -3.684 -5.149 -2.491 1.00 0.00 C ATOM 483 O LYS A 36 -3.487 -3.966 -2.765 1.00 0.00 O ATOM 484 CB LYS A 36 -2.934 -7.283 -3.695 1.00 0.00 C ATOM 485 CG LYS A 36 -2.926 -6.738 -5.125 1.00 0.00 C ATOM 486 CD LYS A 36 -3.114 -7.865 -6.142 1.00 0.00 C ATOM 487 CE LYS A 36 -1.943 -7.918 -7.125 1.00 0.00 C ATOM 488 NZ LYS A 36 -2.186 -8.940 -8.167 1.00 0.00 N ATOM 0 H LYS A 36 -2.058 -7.774 -1.424 1.00 0.00 H new ATOM 0 HA LYS A 36 -1.721 -5.664 -3.114 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -2.223 -8.105 -3.611 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -3.918 -7.689 -3.462 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -3.721 -6.002 -5.242 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -1.984 -6.224 -5.317 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -3.200 -8.819 -5.621 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -4.045 -7.715 -6.688 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -1.807 -6.942 -7.590 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -1.022 -8.148 -6.590 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -1.381 -8.962 -8.826 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -2.294 -9.873 -7.720 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -3.054 -8.704 -8.689 1.00 0.00 H new ATOM 502 N GLN A 37 -4.825 -5.630 -2.018 1.00 0.00 N ATOM 503 CA GLN A 37 -5.963 -4.759 -1.781 1.00 0.00 C ATOM 504 C GLN A 37 -5.551 -3.573 -0.907 1.00 0.00 C ATOM 505 O GLN A 37 -5.514 -2.436 -1.374 1.00 0.00 O ATOM 506 CB GLN A 37 -7.121 -5.532 -1.146 1.00 0.00 C ATOM 507 CG GLN A 37 -7.305 -6.895 -1.817 1.00 0.00 C ATOM 508 CD GLN A 37 -8.763 -7.113 -2.225 1.00 0.00 C ATOM 509 OE1 GLN A 37 -9.613 -6.251 -2.072 1.00 0.00 O ATOM 510 NE2 GLN A 37 -9.004 -8.310 -2.751 1.00 0.00 N ATOM 0 H GLN A 37 -4.985 -6.612 -1.793 1.00 0.00 H new ATOM 0 HA GLN A 37 -6.308 -4.375 -2.741 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -6.931 -5.670 -0.082 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -8.040 -4.953 -1.233 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -6.664 -6.961 -2.696 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -6.993 -7.685 -1.135 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -8.246 -8.985 -2.851 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -9.947 -8.553 -3.055 1.00 0.00 H new ATOM 519 N LEU A 38 -5.252 -3.879 0.347 1.00 0.00 N ATOM 520 CA LEU A 38 -4.844 -2.852 1.291 1.00 0.00 C ATOM 521 C LEU A 38 -3.912 -1.862 0.589 1.00 0.00 C ATOM 522 O LEU A 38 -4.222 -0.676 0.490 1.00 0.00 O ATOM 523 CB LEU A 38 -4.236 -3.487 2.544 1.00 0.00 C ATOM 524 CG LEU A 38 -5.163 -3.598 3.756 1.00 0.00 C ATOM 525 CD1 LEU A 38 -6.409 -4.418 3.420 1.00 0.00 C ATOM 526 CD2 LEU A 38 -4.416 -4.160 4.967 1.00 0.00 C ATOM 0 H LEU A 38 -5.284 -4.823 0.731 1.00 0.00 H new ATOM 0 HA LEU A 38 -5.709 -2.286 1.636 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -3.885 -4.486 2.287 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -3.360 -2.906 2.833 1.00 0.00 H new ATOM 0 HG LEU A 38 -5.500 -2.596 4.022 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -7.051 -4.481 4.299 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -6.953 -3.937 2.607 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -6.113 -5.421 3.114 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -5.097 -4.229 5.815 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -4.031 -5.152 4.729 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -3.586 -3.500 5.221 1.00 0.00 H new ATOM 538 N LEU A 39 -2.789 -2.386 0.121 1.00 0.00 N ATOM 539 CA LEU A 39 -1.810 -1.563 -0.569 1.00 0.00 C ATOM 540 C LEU A 39 -2.523 -0.685 -1.599 1.00 0.00 C ATOM 541 O LEU A 39 -2.559 0.537 -1.461 1.00 0.00 O ATOM 542 CB LEU A 39 -0.702 -2.434 -1.164 1.00 0.00 C ATOM 543 CG LEU A 39 0.509 -2.687 -0.264 1.00 0.00 C ATOM 544 CD1 LEU A 39 1.406 -3.781 -0.847 1.00 0.00 C ATOM 545 CD2 LEU A 39 1.280 -1.390 -0.006 1.00 0.00 C ATOM 0 H LEU A 39 -2.535 -3.370 0.206 1.00 0.00 H new ATOM 0 HA LEU A 39 -1.314 -0.892 0.132 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -1.132 -3.397 -1.439 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -0.354 -1.966 -2.085 1.00 0.00 H new ATOM 0 HG LEU A 39 0.150 -3.046 0.701 1.00 0.00 H new ATOM 0 HD11 LEU A 39 2.259 -3.941 -0.188 1.00 0.00 H new ATOM 0 HD12 LEU A 39 0.838 -4.707 -0.937 1.00 0.00 H new ATOM 0 HD13 LEU A 39 1.760 -3.475 -1.831 1.00 0.00 H new ATOM 0 HD21 LEU A 39 2.136 -1.597 0.636 1.00 0.00 H new ATOM 0 HD22 LEU A 39 1.628 -0.979 -0.954 1.00 0.00 H new ATOM 0 HD23 LEU A 39 0.625 -0.669 0.483 1.00 0.00 H new ATOM 557 N GLN A 40 -3.072 -1.342 -2.610 1.00 0.00 N ATOM 558 CA GLN A 40 -3.782 -0.637 -3.664 1.00 0.00 C ATOM 559 C GLN A 40 -4.735 0.397 -3.061 1.00 0.00 C ATOM 560 O GLN A 40 -4.641 1.585 -3.367 1.00 0.00 O ATOM 561 CB GLN A 40 -4.536 -1.615 -4.567 1.00 0.00 C ATOM 562 CG GLN A 40 -4.284 -1.303 -6.044 1.00 0.00 C ATOM 563 CD GLN A 40 -5.436 -1.808 -6.915 1.00 0.00 C ATOM 564 OE1 GLN A 40 -6.359 -2.458 -6.453 1.00 0.00 O ATOM 565 NE2 GLN A 40 -5.331 -1.473 -8.198 1.00 0.00 N ATOM 0 H GLN A 40 -3.040 -2.355 -2.722 1.00 0.00 H new ATOM 0 HA GLN A 40 -3.051 -0.114 -4.281 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -4.220 -2.635 -4.348 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -5.604 -1.560 -4.357 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -4.167 -0.228 -6.177 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -3.351 -1.767 -6.364 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -4.531 -0.927 -8.519 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -6.050 -1.762 -8.861 1.00 0.00 H new ATOM 574 N ALA A 41 -5.630 -0.091 -2.216 1.00 0.00 N ATOM 575 CA ALA A 41 -6.599 0.776 -1.568 1.00 0.00 C ATOM 576 C ALA A 41 -5.865 1.922 -0.870 1.00 0.00 C ATOM 577 O ALA A 41 -6.454 2.966 -0.595 1.00 0.00 O ATOM 578 CB ALA A 41 -7.452 -0.045 -0.599 1.00 0.00 C ATOM 0 H ALA A 41 -5.705 -1.077 -1.965 1.00 0.00 H new ATOM 0 HA ALA A 41 -7.273 1.215 -2.304 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -8.179 0.606 -0.113 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -7.976 -0.827 -1.148 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -6.810 -0.499 0.156 1.00 0.00 H new ATOM 584 N ALA A 42 -4.588 1.689 -0.602 1.00 0.00 N ATOM 585 CA ALA A 42 -3.767 2.689 0.059 1.00 0.00 C ATOM 586 C ALA A 42 -2.793 3.293 -0.955 1.00 0.00 C ATOM 587 O ALA A 42 -1.713 3.753 -0.586 1.00 0.00 O ATOM 588 CB ALA A 42 -3.048 2.053 1.250 1.00 0.00 C ATOM 0 H ALA A 42 -4.102 0.822 -0.831 1.00 0.00 H new ATOM 0 HA ALA A 42 -4.385 3.499 0.446 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -2.432 2.803 1.746 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -3.784 1.664 1.954 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -2.415 1.238 0.900 1.00 0.00 H new ATOM 594 N HIS A 43 -3.209 3.273 -2.212 1.00 0.00 N ATOM 595 CA HIS A 43 -2.387 3.814 -3.282 1.00 0.00 C ATOM 596 C HIS A 43 -1.000 3.171 -3.237 1.00 0.00 C ATOM 597 O HIS A 43 -0.027 3.751 -3.717 1.00 0.00 O ATOM 598 CB HIS A 43 -2.336 5.341 -3.208 1.00 0.00 C ATOM 599 CG HIS A 43 -3.399 5.950 -2.325 1.00 0.00 C ATOM 600 ND1 HIS A 43 -3.247 6.091 -0.957 1.00 0.00 N ATOM 601 CD2 HIS A 43 -4.630 6.453 -2.630 1.00 0.00 C ATOM 602 CE1 HIS A 43 -4.343 6.654 -0.470 1.00 0.00 C ATOM 603 NE2 HIS A 43 -5.199 6.877 -1.508 1.00 0.00 N ATOM 0 H HIS A 43 -4.105 2.891 -2.514 1.00 0.00 H new ATOM 0 HA HIS A 43 -2.831 3.570 -4.247 1.00 0.00 H new ATOM 0 HB2 HIS A 43 -1.356 5.644 -2.840 1.00 0.00 H new ATOM 0 HB3 HIS A 43 -2.438 5.747 -4.214 1.00 0.00 H new ATOM 0 HD1 HIS A 43 -2.430 5.809 -0.415 1.00 0.00 H new ATOM 0 HD2 HIS A 43 -5.067 6.499 -3.616 1.00 0.00 H new ATOM 0 HE1 HIS A 43 -4.526 6.894 0.567 1.00 0.00 H new ATOM 611 N TRP A 44 -0.952 1.981 -2.657 1.00 0.00 N ATOM 612 CA TRP A 44 0.300 1.252 -2.544 1.00 0.00 C ATOM 613 C TRP A 44 1.193 2.000 -1.552 1.00 0.00 C ATOM 614 O TRP A 44 2.418 1.916 -1.629 1.00 0.00 O ATOM 615 CB TRP A 44 0.953 1.068 -3.915 1.00 0.00 C ATOM 616 CG TRP A 44 0.101 0.274 -4.908 1.00 0.00 C ATOM 617 CD1 TRP A 44 -0.928 0.712 -5.646 1.00 0.00 C ATOM 618 CD2 TRP A 44 0.249 -1.121 -5.244 1.00 0.00 C ATOM 619 NE1 TRP A 44 -1.453 -0.295 -6.430 1.00 0.00 N ATOM 620 CE2 TRP A 44 -0.715 -1.446 -6.178 1.00 0.00 C ATOM 621 CE3 TRP A 44 1.166 -2.078 -4.775 1.00 0.00 C ATOM 622 CZ2 TRP A 44 -0.854 -2.728 -6.722 1.00 0.00 C ATOM 623 CZ3 TRP A 44 1.013 -3.355 -5.328 1.00 0.00 C ATOM 624 CH2 TRP A 44 0.049 -3.698 -6.269 1.00 0.00 C ATOM 0 H TRP A 44 -1.761 1.503 -2.260 1.00 0.00 H new ATOM 0 HA TRP A 44 0.127 0.244 -2.167 1.00 0.00 H new ATOM 0 HB2 TRP A 44 1.167 2.049 -4.339 1.00 0.00 H new ATOM 0 HB3 TRP A 44 1.909 0.561 -3.786 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -1.300 1.726 -5.629 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -2.238 -0.210 -7.076 1.00 0.00 H new ATOM 0 HE3 TRP A 44 1.928 -1.846 -4.046 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -1.616 -2.957 -7.452 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 1.692 -4.128 -5.000 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -0.003 -4.708 -6.649 1.00 0.00 H new ATOM 635 N GLN A 45 0.546 2.714 -0.643 1.00 0.00 N ATOM 636 CA GLN A 45 1.266 3.476 0.363 1.00 0.00 C ATOM 637 C GLN A 45 1.538 2.607 1.593 1.00 0.00 C ATOM 638 O GLN A 45 0.895 2.774 2.629 1.00 0.00 O ATOM 639 CB GLN A 45 0.499 4.743 0.745 1.00 0.00 C ATOM 640 CG GLN A 45 0.404 5.705 -0.441 1.00 0.00 C ATOM 641 CD GLN A 45 1.765 5.874 -1.120 1.00 0.00 C ATOM 642 OE1 GLN A 45 2.023 4.959 -2.051 1.00 0.00 O flip ATOM 643 NE2 GLN A 45 2.530 6.776 -0.820 1.00 0.00 N flip ATOM 0 H GLN A 45 -0.470 2.781 -0.582 1.00 0.00 H new ATOM 0 HA GLN A 45 2.223 3.784 -0.059 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -0.502 4.478 1.084 1.00 0.00 H new ATOM 0 HB3 GLN A 45 0.998 5.237 1.579 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -0.322 5.329 -1.162 1.00 0.00 H new ATOM 0 HG3 GLN A 45 0.041 6.674 -0.099 1.00 0.00 H new ATOM 0 HE21 GLN A 45 2.270 7.445 -0.096 1.00 0.00 H new ATOM 0 HE22 GLN A 45 3.429 6.861 -1.294 1.00 0.00 H new ATOM 652 N PHE A 46 2.490 1.699 1.438 1.00 0.00 N ATOM 653 CA PHE A 46 2.854 0.804 2.524 1.00 0.00 C ATOM 654 C PHE A 46 2.740 1.509 3.877 1.00 0.00 C ATOM 655 O PHE A 46 1.932 1.119 4.718 1.00 0.00 O ATOM 656 CB PHE A 46 4.310 0.394 2.296 1.00 0.00 C ATOM 657 CG PHE A 46 4.692 -0.934 2.952 1.00 0.00 C ATOM 658 CD1 PHE A 46 4.484 -1.121 4.283 1.00 0.00 C ATOM 659 CD2 PHE A 46 5.241 -1.929 2.203 1.00 0.00 C ATOM 660 CE1 PHE A 46 4.839 -2.354 4.891 1.00 0.00 C ATOM 661 CE2 PHE A 46 5.596 -3.162 2.812 1.00 0.00 C ATOM 662 CZ PHE A 46 5.387 -3.348 4.143 1.00 0.00 C ATOM 0 H PHE A 46 3.020 1.563 0.577 1.00 0.00 H new ATOM 0 HA PHE A 46 2.186 -0.057 2.537 1.00 0.00 H new ATOM 0 HB2 PHE A 46 4.493 0.324 1.224 1.00 0.00 H new ATOM 0 HB3 PHE A 46 4.962 1.178 2.680 1.00 0.00 H new ATOM 0 HD1 PHE A 46 4.049 -0.331 4.878 1.00 0.00 H new ATOM 0 HD2 PHE A 46 5.407 -1.781 1.146 1.00 0.00 H new ATOM 0 HE1 PHE A 46 4.674 -2.502 5.948 1.00 0.00 H new ATOM 0 HE2 PHE A 46 6.032 -3.952 2.218 1.00 0.00 H new ATOM 0 HZ PHE A 46 5.657 -4.286 4.606 1.00 0.00 H new ATOM 672 N GLU A 47 3.562 2.535 4.045 1.00 0.00 N ATOM 673 CA GLU A 47 3.563 3.298 5.281 1.00 0.00 C ATOM 674 C GLU A 47 2.129 3.552 5.750 1.00 0.00 C ATOM 675 O GLU A 47 1.716 3.052 6.795 1.00 0.00 O ATOM 676 CB GLU A 47 4.327 4.613 5.113 1.00 0.00 C ATOM 677 CG GLU A 47 5.815 4.425 5.417 1.00 0.00 C ATOM 678 CD GLU A 47 6.087 4.541 6.918 1.00 0.00 C ATOM 679 OE1 GLU A 47 5.898 5.658 7.445 1.00 0.00 O ATOM 680 OE2 GLU A 47 6.478 3.508 7.505 1.00 0.00 O ATOM 0 H GLU A 47 4.232 2.855 3.345 1.00 0.00 H new ATOM 0 HA GLU A 47 4.075 2.714 6.045 1.00 0.00 H new ATOM 0 HB2 GLU A 47 4.204 4.982 4.095 1.00 0.00 H new ATOM 0 HB3 GLU A 47 3.909 5.368 5.778 1.00 0.00 H new ATOM 0 HG2 GLU A 47 6.142 3.449 5.059 1.00 0.00 H new ATOM 0 HG3 GLU A 47 6.397 5.174 4.879 1.00 0.00 H new ATOM 687 N THR A 48 1.410 4.330 4.954 1.00 0.00 N ATOM 688 CA THR A 48 0.031 4.657 5.275 1.00 0.00 C ATOM 689 C THR A 48 -0.790 3.380 5.463 1.00 0.00 C ATOM 690 O THR A 48 -1.337 3.142 6.538 1.00 0.00 O ATOM 691 CB THR A 48 -0.507 5.569 4.170 1.00 0.00 C ATOM 692 OG1 THR A 48 0.130 6.820 4.412 1.00 0.00 O ATOM 693 CG2 THR A 48 -1.998 5.872 4.336 1.00 0.00 C ATOM 0 H THR A 48 1.756 4.743 4.088 1.00 0.00 H new ATOM 0 HA THR A 48 -0.039 5.193 6.222 1.00 0.00 H new ATOM 0 HB THR A 48 -0.337 5.103 3.199 1.00 0.00 H new ATOM 0 HG1 THR A 48 -0.161 7.471 3.739 1.00 0.00 H new ATOM 0 HG21 THR A 48 -2.329 6.523 3.527 1.00 0.00 H new ATOM 0 HG22 THR A 48 -2.564 4.941 4.308 1.00 0.00 H new ATOM 0 HG23 THR A 48 -2.164 6.369 5.292 1.00 0.00 H new ATOM 701 N ALA A 49 -0.851 2.592 4.399 1.00 0.00 N ATOM 702 CA ALA A 49 -1.596 1.345 4.433 1.00 0.00 C ATOM 703 C ALA A 49 -1.351 0.646 5.772 1.00 0.00 C ATOM 704 O ALA A 49 -2.294 0.352 6.505 1.00 0.00 O ATOM 705 CB ALA A 49 -1.194 0.477 3.240 1.00 0.00 C ATOM 0 H ALA A 49 -0.397 2.793 3.508 1.00 0.00 H new ATOM 0 HA ALA A 49 -2.666 1.535 4.351 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -1.753 -0.458 3.266 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -1.416 1.007 2.314 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -0.126 0.263 3.289 1.00 0.00 H new ATOM 711 N LEU A 50 -0.079 0.400 6.050 1.00 0.00 N ATOM 712 CA LEU A 50 0.302 -0.259 7.288 1.00 0.00 C ATOM 713 C LEU A 50 -0.341 0.471 8.469 1.00 0.00 C ATOM 714 O LEU A 50 -1.094 -0.125 9.237 1.00 0.00 O ATOM 715 CB LEU A 50 1.825 -0.370 7.389 1.00 0.00 C ATOM 716 CG LEU A 50 2.363 -1.658 8.016 1.00 0.00 C ATOM 717 CD1 LEU A 50 1.955 -2.881 7.193 1.00 0.00 C ATOM 718 CD2 LEU A 50 3.878 -1.580 8.213 1.00 0.00 C ATOM 0 H LEU A 50 0.701 0.645 5.440 1.00 0.00 H new ATOM 0 HA LEU A 50 -0.071 -1.283 7.305 1.00 0.00 H new ATOM 0 HB2 LEU A 50 2.244 -0.274 6.387 1.00 0.00 H new ATOM 0 HB3 LEU A 50 2.193 0.475 7.970 1.00 0.00 H new ATOM 0 HG LEU A 50 1.915 -1.770 9.003 1.00 0.00 H new ATOM 0 HD11 LEU A 50 2.350 -3.783 7.661 1.00 0.00 H new ATOM 0 HD12 LEU A 50 0.868 -2.943 7.147 1.00 0.00 H new ATOM 0 HD13 LEU A 50 2.356 -2.790 6.183 1.00 0.00 H new ATOM 0 HD21 LEU A 50 4.235 -2.508 8.660 1.00 0.00 H new ATOM 0 HD22 LEU A 50 4.363 -1.432 7.248 1.00 0.00 H new ATOM 0 HD23 LEU A 50 4.117 -0.745 8.871 1.00 0.00 H new ATOM 730 N SER A 51 -0.020 1.752 8.577 1.00 0.00 N ATOM 731 CA SER A 51 -0.556 2.570 9.651 1.00 0.00 C ATOM 732 C SER A 51 -2.073 2.392 9.737 1.00 0.00 C ATOM 733 O SER A 51 -2.620 2.211 10.824 1.00 0.00 O ATOM 734 CB SER A 51 -0.206 4.046 9.447 1.00 0.00 C ATOM 735 OG SER A 51 1.202 4.265 9.444 1.00 0.00 O ATOM 0 H SER A 51 0.605 2.243 7.938 1.00 0.00 H new ATOM 0 HA SER A 51 -0.104 2.243 10.588 1.00 0.00 H new ATOM 0 HB2 SER A 51 -0.629 4.392 8.504 1.00 0.00 H new ATOM 0 HB3 SER A 51 -0.664 4.640 10.238 1.00 0.00 H new ATOM 0 HG SER A 51 1.585 3.917 8.612 1.00 0.00 H new ATOM 741 N THR A 52 -2.711 2.448 8.576 1.00 0.00 N ATOM 742 CA THR A 52 -4.154 2.294 8.507 1.00 0.00 C ATOM 743 C THR A 52 -4.564 0.894 8.967 1.00 0.00 C ATOM 744 O THR A 52 -5.323 0.748 9.924 1.00 0.00 O ATOM 745 CB THR A 52 -4.595 2.618 7.078 1.00 0.00 C ATOM 746 OG1 THR A 52 -4.381 4.022 6.959 1.00 0.00 O ATOM 747 CG2 THR A 52 -6.104 2.454 6.880 1.00 0.00 C ATOM 0 H THR A 52 -2.255 2.598 7.676 1.00 0.00 H new ATOM 0 HA THR A 52 -4.659 2.984 9.183 1.00 0.00 H new ATOM 0 HB THR A 52 -4.064 1.972 6.379 1.00 0.00 H new ATOM 0 HG1 THR A 52 -3.427 4.197 6.818 1.00 0.00 H new ATOM 0 HG21 THR A 52 -6.364 2.696 5.850 1.00 0.00 H new ATOM 0 HG22 THR A 52 -6.389 1.424 7.094 1.00 0.00 H new ATOM 0 HG23 THR A 52 -6.635 3.125 7.555 1.00 0.00 H new ATOM 755 N PHE A 53 -4.044 -0.101 8.264 1.00 0.00 N ATOM 756 CA PHE A 53 -4.346 -1.485 8.588 1.00 0.00 C ATOM 757 C PHE A 53 -4.197 -1.742 10.088 1.00 0.00 C ATOM 758 O PHE A 53 -4.993 -2.470 10.679 1.00 0.00 O ATOM 759 CB PHE A 53 -3.338 -2.352 7.831 1.00 0.00 C ATOM 760 CG PHE A 53 -3.091 -3.720 8.470 1.00 0.00 C ATOM 761 CD1 PHE A 53 -4.022 -4.705 8.349 1.00 0.00 C ATOM 762 CD2 PHE A 53 -1.942 -3.952 9.158 1.00 0.00 C ATOM 763 CE1 PHE A 53 -3.793 -5.975 8.942 1.00 0.00 C ATOM 764 CE2 PHE A 53 -1.713 -5.222 9.751 1.00 0.00 C ATOM 765 CZ PHE A 53 -2.643 -6.206 9.630 1.00 0.00 C ATOM 0 H PHE A 53 -3.415 0.024 7.471 1.00 0.00 H new ATOM 0 HA PHE A 53 -5.373 -1.717 8.308 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -3.693 -2.498 6.811 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -2.391 -1.817 7.765 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -4.935 -4.521 7.802 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -1.203 -3.170 9.254 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -4.532 -6.757 8.847 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -0.800 -5.406 10.298 1.00 0.00 H new ATOM 0 HZ PHE A 53 -2.468 -7.172 10.081 1.00 0.00 H new ATOM 775 N PHE A 54 -3.172 -1.129 10.662 1.00 0.00 N ATOM 776 CA PHE A 54 -2.908 -1.282 12.083 1.00 0.00 C ATOM 777 C PHE A 54 -4.018 -0.643 12.919 1.00 0.00 C ATOM 778 O PHE A 54 -4.755 -1.339 13.616 1.00 0.00 O ATOM 779 CB PHE A 54 -1.589 -0.564 12.373 1.00 0.00 C ATOM 780 CG PHE A 54 -0.350 -1.445 12.204 1.00 0.00 C ATOM 781 CD1 PHE A 54 -0.322 -2.691 12.748 1.00 0.00 C ATOM 782 CD2 PHE A 54 0.724 -0.982 11.509 1.00 0.00 C ATOM 783 CE1 PHE A 54 0.829 -3.508 12.591 1.00 0.00 C ATOM 784 CE2 PHE A 54 1.874 -1.800 11.352 1.00 0.00 C ATOM 785 CZ PHE A 54 1.902 -3.046 11.896 1.00 0.00 C ATOM 0 H PHE A 54 -2.514 -0.525 10.169 1.00 0.00 H new ATOM 0 HA PHE A 54 -2.860 -2.340 12.340 1.00 0.00 H new ATOM 0 HB2 PHE A 54 -1.503 0.297 11.710 1.00 0.00 H new ATOM 0 HB3 PHE A 54 -1.613 -0.180 13.393 1.00 0.00 H new ATOM 0 HD1 PHE A 54 -1.175 -3.059 13.299 1.00 0.00 H new ATOM 0 HD2 PHE A 54 0.702 0.007 11.077 1.00 0.00 H new ATOM 0 HE1 PHE A 54 0.852 -4.497 13.024 1.00 0.00 H new ATOM 0 HE2 PHE A 54 2.727 -1.432 10.800 1.00 0.00 H new ATOM 0 HZ PHE A 54 2.776 -3.668 11.776 1.00 0.00 H new