USER MOD reduce.3.24.130724 H: found=0, std=0, add=317, rem=0, adj=6 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 Set 1.1: A 34 GLN : amide:sc= -4.48! C(o=-10!,f=-13!) USER MOD Set 1.2: A 37 GLN : amide:sc= -5.81! C(o=-10!,f=-9.8!) USER MOD Set 2.1: A 18 GLN : amide:sc= -0.262 K(o=-0.29,f=-4.9!) USER MOD Set 2.2: A 22 ASN : amide:sc= -0.0251 X(o=-0.29,f=-0.53) USER MOD Single : A 17 HIS : no HE2:sc= -8.29! C(o=-8.3!,f=-11!) USER MOD Single : A 20 MET CE :methyl 165:sc= -3.87 (180deg=-6.34!) USER MOD Single : A 23 GLN : amide:sc= -1.09 K(o=-1.1,f=-2.6!) USER MOD Single : A 30 CYS SG : rot 57:sc= 0.0889 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= -0.093 K(o=-0.093,f=-0.73) USER MOD Single : A 43 HIS : no HD1:sc= -1.15 X(o=-1.1,f=-0.73) USER MOD Single : A 45 GLN : amide:sc= -2.46 K(o=-2.5,f=-0.9) USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 THR OG1 : rot 82:sc= 0.0266 USER MOD ----------------------------------------------------------------- ATOM 153 N GLU A 14 7.105 -3.852 -11.261 1.00 0.00 N ATOM 154 CA GLU A 14 6.375 -5.047 -10.875 1.00 0.00 C ATOM 155 C GLU A 14 7.026 -5.695 -9.651 1.00 0.00 C ATOM 156 O GLU A 14 6.387 -5.849 -8.612 1.00 0.00 O ATOM 157 CB GLU A 14 6.289 -6.036 -12.039 1.00 0.00 C ATOM 158 CG GLU A 14 5.281 -5.563 -13.087 1.00 0.00 C ATOM 159 CD GLU A 14 5.922 -5.498 -14.475 1.00 0.00 C ATOM 160 OE1 GLU A 14 7.047 -4.958 -14.555 1.00 0.00 O ATOM 161 OE2 GLU A 14 5.274 -5.990 -15.424 1.00 0.00 O ATOM 0 HA GLU A 14 5.358 -4.759 -10.610 1.00 0.00 H new ATOM 0 HB2 GLU A 14 7.271 -6.148 -12.499 1.00 0.00 H new ATOM 0 HB3 GLU A 14 5.997 -7.018 -11.666 1.00 0.00 H new ATOM 0 HG2 GLU A 14 4.428 -6.241 -13.108 1.00 0.00 H new ATOM 0 HG3 GLU A 14 4.900 -4.579 -12.812 1.00 0.00 H new ATOM 168 N LEU A 15 8.290 -6.057 -9.816 1.00 0.00 N ATOM 169 CA LEU A 15 9.035 -6.685 -8.738 1.00 0.00 C ATOM 170 C LEU A 15 8.696 -5.990 -7.417 1.00 0.00 C ATOM 171 O LEU A 15 8.163 -6.616 -6.502 1.00 0.00 O ATOM 172 CB LEU A 15 10.531 -6.700 -9.058 1.00 0.00 C ATOM 173 CG LEU A 15 11.190 -8.079 -9.119 1.00 0.00 C ATOM 174 CD1 LEU A 15 10.562 -8.939 -10.217 1.00 0.00 C ATOM 175 CD2 LEU A 15 12.706 -7.956 -9.285 1.00 0.00 C ATOM 0 H LEU A 15 8.817 -5.927 -10.680 1.00 0.00 H new ATOM 0 HA LEU A 15 8.744 -7.730 -8.633 1.00 0.00 H new ATOM 0 HB2 LEU A 15 10.682 -6.204 -10.017 1.00 0.00 H new ATOM 0 HB3 LEU A 15 11.049 -6.105 -8.306 1.00 0.00 H new ATOM 0 HG LEU A 15 11.010 -8.585 -8.171 1.00 0.00 H new ATOM 0 HD11 LEU A 15 11.049 -9.914 -10.239 1.00 0.00 H new ATOM 0 HD12 LEU A 15 9.499 -9.069 -10.014 1.00 0.00 H new ATOM 0 HD13 LEU A 15 10.690 -8.448 -11.182 1.00 0.00 H new ATOM 0 HD21 LEU A 15 13.149 -8.951 -9.326 1.00 0.00 H new ATOM 0 HD22 LEU A 15 12.929 -7.422 -10.208 1.00 0.00 H new ATOM 0 HD23 LEU A 15 13.121 -7.408 -8.439 1.00 0.00 H new ATOM 187 N ARG A 16 9.019 -4.706 -7.361 1.00 0.00 N ATOM 188 CA ARG A 16 8.755 -3.920 -6.168 1.00 0.00 C ATOM 189 C ARG A 16 7.407 -4.313 -5.561 1.00 0.00 C ATOM 190 O ARG A 16 7.345 -4.766 -4.419 1.00 0.00 O ATOM 191 CB ARG A 16 8.747 -2.424 -6.485 1.00 0.00 C ATOM 192 CG ARG A 16 8.933 -1.593 -5.214 1.00 0.00 C ATOM 193 CD ARG A 16 7.589 -1.327 -4.531 1.00 0.00 C ATOM 194 NE ARG A 16 7.176 0.076 -4.755 1.00 0.00 N ATOM 195 CZ ARG A 16 7.761 1.133 -4.174 1.00 0.00 C ATOM 196 NH1 ARG A 16 8.786 0.952 -3.331 1.00 0.00 N ATOM 197 NH2 ARG A 16 7.319 2.371 -4.436 1.00 0.00 N ATOM 0 H ARG A 16 9.461 -4.191 -8.122 1.00 0.00 H new ATOM 0 HA ARG A 16 9.552 -4.124 -5.453 1.00 0.00 H new ATOM 0 HB2 ARG A 16 9.543 -2.195 -7.193 1.00 0.00 H new ATOM 0 HB3 ARG A 16 7.806 -2.155 -6.965 1.00 0.00 H new ATOM 0 HG2 ARG A 16 9.597 -2.117 -4.527 1.00 0.00 H new ATOM 0 HG3 ARG A 16 9.413 -0.646 -5.461 1.00 0.00 H new ATOM 0 HD2 ARG A 16 6.831 -2.005 -4.924 1.00 0.00 H new ATOM 0 HD3 ARG A 16 7.670 -1.525 -3.462 1.00 0.00 H new ATOM 0 HE ARG A 16 6.398 0.250 -5.391 1.00 0.00 H new ATOM 0 HH11 ARG A 16 9.122 0.010 -3.131 1.00 0.00 H new ATOM 0 HH12 ARG A 16 9.231 1.756 -2.889 1.00 0.00 H new ATOM 0 HH21 ARG A 16 6.538 2.509 -5.077 1.00 0.00 H new ATOM 0 HH22 ARG A 16 7.764 3.176 -3.994 1.00 0.00 H new ATOM 211 N HIS A 17 6.361 -4.125 -6.351 1.00 0.00 N ATOM 212 CA HIS A 17 5.017 -4.455 -5.906 1.00 0.00 C ATOM 213 C HIS A 17 5.041 -5.777 -5.138 1.00 0.00 C ATOM 214 O HIS A 17 4.783 -5.806 -3.935 1.00 0.00 O ATOM 215 CB HIS A 17 4.043 -4.471 -7.085 1.00 0.00 C ATOM 216 CG HIS A 17 2.960 -5.518 -6.972 1.00 0.00 C ATOM 217 ND1 HIS A 17 2.354 -6.092 -8.076 1.00 0.00 N ATOM 218 CD2 HIS A 17 2.382 -6.088 -5.876 1.00 0.00 C ATOM 219 CE1 HIS A 17 1.453 -6.966 -7.652 1.00 0.00 C ATOM 220 NE2 HIS A 17 1.472 -6.961 -6.288 1.00 0.00 N ATOM 0 H HIS A 17 6.416 -3.748 -7.297 1.00 0.00 H new ATOM 0 HA HIS A 17 4.657 -3.685 -5.223 1.00 0.00 H new ATOM 0 HB2 HIS A 17 3.578 -3.489 -7.172 1.00 0.00 H new ATOM 0 HB3 HIS A 17 4.604 -4.641 -8.004 1.00 0.00 H new ATOM 0 HD1 HIS A 17 2.565 -5.878 -9.051 1.00 0.00 H new ATOM 0 HD2 HIS A 17 2.624 -5.866 -4.847 1.00 0.00 H new ATOM 0 HE1 HIS A 17 0.816 -7.575 -8.276 1.00 0.00 H new ATOM 228 N GLN A 18 5.353 -6.841 -5.864 1.00 0.00 N ATOM 229 CA GLN A 18 5.414 -8.164 -5.266 1.00 0.00 C ATOM 230 C GLN A 18 6.180 -8.113 -3.942 1.00 0.00 C ATOM 231 O GLN A 18 5.694 -8.596 -2.921 1.00 0.00 O ATOM 232 CB GLN A 18 6.047 -9.172 -6.227 1.00 0.00 C ATOM 233 CG GLN A 18 5.348 -10.530 -6.136 1.00 0.00 C ATOM 234 CD GLN A 18 6.060 -11.447 -5.140 1.00 0.00 C ATOM 235 OE1 GLN A 18 6.686 -11.007 -4.190 1.00 0.00 O ATOM 236 NE2 GLN A 18 5.930 -12.743 -5.410 1.00 0.00 N ATOM 0 H GLN A 18 5.566 -6.814 -6.861 1.00 0.00 H new ATOM 0 HA GLN A 18 4.396 -8.496 -5.062 1.00 0.00 H new ATOM 0 HB2 GLN A 18 5.985 -8.795 -7.248 1.00 0.00 H new ATOM 0 HB3 GLN A 18 7.105 -9.287 -5.993 1.00 0.00 H new ATOM 0 HG2 GLN A 18 4.311 -10.390 -5.830 1.00 0.00 H new ATOM 0 HG3 GLN A 18 5.329 -11.000 -7.119 1.00 0.00 H new ATOM 0 HE21 GLN A 18 5.391 -13.043 -6.223 1.00 0.00 H new ATOM 0 HE22 GLN A 18 6.369 -13.437 -4.804 1.00 0.00 H new ATOM 245 N VAL A 19 7.366 -7.524 -4.004 1.00 0.00 N ATOM 246 CA VAL A 19 8.204 -7.404 -2.823 1.00 0.00 C ATOM 247 C VAL A 19 7.400 -6.750 -1.697 1.00 0.00 C ATOM 248 O VAL A 19 7.350 -7.269 -0.583 1.00 0.00 O ATOM 249 CB VAL A 19 9.484 -6.640 -3.165 1.00 0.00 C ATOM 250 CG1 VAL A 19 10.323 -6.385 -1.911 1.00 0.00 C ATOM 251 CG2 VAL A 19 10.298 -7.381 -4.228 1.00 0.00 C ATOM 0 H VAL A 19 7.766 -7.125 -4.853 1.00 0.00 H new ATOM 0 HA VAL A 19 8.513 -8.389 -2.472 1.00 0.00 H new ATOM 0 HB VAL A 19 9.196 -5.673 -3.577 1.00 0.00 H new ATOM 0 HG11 VAL A 19 11.227 -5.840 -2.183 1.00 0.00 H new ATOM 0 HG12 VAL A 19 9.744 -5.796 -1.200 1.00 0.00 H new ATOM 0 HG13 VAL A 19 10.596 -7.337 -1.456 1.00 0.00 H new ATOM 0 HG21 VAL A 19 11.203 -6.816 -4.453 1.00 0.00 H new ATOM 0 HG22 VAL A 19 10.570 -8.369 -3.855 1.00 0.00 H new ATOM 0 HG23 VAL A 19 9.702 -7.487 -5.134 1.00 0.00 H new ATOM 261 N MET A 20 6.791 -5.621 -2.026 1.00 0.00 N ATOM 262 CA MET A 20 5.993 -4.891 -1.056 1.00 0.00 C ATOM 263 C MET A 20 4.970 -5.810 -0.385 1.00 0.00 C ATOM 264 O MET A 20 5.032 -6.035 0.823 1.00 0.00 O ATOM 265 CB MET A 20 5.264 -3.741 -1.756 1.00 0.00 C ATOM 266 CG MET A 20 5.996 -2.415 -1.540 1.00 0.00 C ATOM 267 SD MET A 20 5.204 -1.120 -2.478 1.00 0.00 S ATOM 268 CE MET A 20 3.491 -1.545 -2.208 1.00 0.00 C ATOM 0 H MET A 20 6.834 -5.194 -2.951 1.00 0.00 H new ATOM 0 HA MET A 20 6.659 -4.497 -0.288 1.00 0.00 H new ATOM 0 HB2 MET A 20 5.189 -3.949 -2.823 1.00 0.00 H new ATOM 0 HB3 MET A 20 4.246 -3.665 -1.374 1.00 0.00 H new ATOM 0 HG2 MET A 20 5.997 -2.159 -0.480 1.00 0.00 H new ATOM 0 HG3 MET A 20 7.038 -2.511 -1.846 1.00 0.00 H new ATOM 0 HE1 MET A 20 2.858 -0.704 -2.493 1.00 0.00 H new ATOM 0 HE2 MET A 20 3.232 -2.415 -2.812 1.00 0.00 H new ATOM 0 HE3 MET A 20 3.335 -1.776 -1.154 1.00 0.00 H new ATOM 278 N ILE A 21 4.054 -6.315 -1.197 1.00 0.00 N ATOM 279 CA ILE A 21 3.019 -7.205 -0.696 1.00 0.00 C ATOM 280 C ILE A 21 3.629 -8.163 0.329 1.00 0.00 C ATOM 281 O ILE A 21 3.327 -8.079 1.518 1.00 0.00 O ATOM 282 CB ILE A 21 2.314 -7.912 -1.855 1.00 0.00 C ATOM 283 CG1 ILE A 21 1.351 -6.964 -2.572 1.00 0.00 C ATOM 284 CG2 ILE A 21 1.614 -9.185 -1.376 1.00 0.00 C ATOM 285 CD1 ILE A 21 0.588 -7.691 -3.681 1.00 0.00 C ATOM 0 H ILE A 21 4.006 -6.126 -2.198 1.00 0.00 H new ATOM 0 HA ILE A 21 2.244 -6.637 -0.181 1.00 0.00 H new ATOM 0 HB ILE A 21 3.069 -8.213 -2.581 1.00 0.00 H new ATOM 0 HG12 ILE A 21 0.645 -6.546 -1.854 1.00 0.00 H new ATOM 0 HG13 ILE A 21 1.907 -6.128 -2.996 1.00 0.00 H new ATOM 0 HG21 ILE A 21 1.121 -9.668 -2.219 1.00 0.00 H new ATOM 0 HG22 ILE A 21 2.350 -9.865 -0.947 1.00 0.00 H new ATOM 0 HG23 ILE A 21 0.872 -8.930 -0.619 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -0.089 -6.994 -4.174 1.00 0.00 H new ATOM 0 HD12 ILE A 21 1.295 -8.087 -4.410 1.00 0.00 H new ATOM 0 HD13 ILE A 21 0.014 -8.511 -3.250 1.00 0.00 H new ATOM 297 N ASN A 22 4.476 -9.051 -0.169 1.00 0.00 N ATOM 298 CA ASN A 22 5.131 -10.024 0.689 1.00 0.00 C ATOM 299 C ASN A 22 5.521 -9.354 2.007 1.00 0.00 C ATOM 300 O ASN A 22 5.211 -9.864 3.083 1.00 0.00 O ATOM 301 CB ASN A 22 6.406 -10.564 0.037 1.00 0.00 C ATOM 302 CG ASN A 22 6.478 -12.088 0.153 1.00 0.00 C ATOM 303 OD1 ASN A 22 6.065 -12.681 1.136 1.00 0.00 O ATOM 304 ND2 ASN A 22 7.025 -12.685 -0.902 1.00 0.00 N ATOM 0 H ASN A 22 4.724 -9.117 -1.156 1.00 0.00 H new ATOM 0 HA ASN A 22 4.436 -10.847 0.857 1.00 0.00 H new ATOM 0 HB2 ASN A 22 6.432 -10.274 -1.013 1.00 0.00 H new ATOM 0 HB3 ASN A 22 7.279 -10.118 0.513 1.00 0.00 H new ATOM 0 HD21 ASN A 22 7.119 -13.700 -0.921 1.00 0.00 H new ATOM 0 HD22 ASN A 22 7.350 -12.127 -1.692 1.00 0.00 H new ATOM 311 N GLN A 23 6.197 -8.221 1.881 1.00 0.00 N ATOM 312 CA GLN A 23 6.633 -7.475 3.049 1.00 0.00 C ATOM 313 C GLN A 23 5.443 -7.178 3.964 1.00 0.00 C ATOM 314 O GLN A 23 5.379 -7.678 5.087 1.00 0.00 O ATOM 315 CB GLN A 23 7.346 -6.185 2.641 1.00 0.00 C ATOM 316 CG GLN A 23 8.863 -6.329 2.780 1.00 0.00 C ATOM 317 CD GLN A 23 9.594 -5.382 1.825 1.00 0.00 C ATOM 318 OE1 GLN A 23 10.346 -5.793 0.957 1.00 0.00 O ATOM 319 NE2 GLN A 23 9.331 -4.095 2.034 1.00 0.00 N ATOM 0 H GLN A 23 6.453 -7.802 0.987 1.00 0.00 H new ATOM 0 HA GLN A 23 7.347 -8.087 3.601 1.00 0.00 H new ATOM 0 HB2 GLN A 23 7.094 -5.936 1.610 1.00 0.00 H new ATOM 0 HB3 GLN A 23 6.997 -5.360 3.262 1.00 0.00 H new ATOM 0 HG2 GLN A 23 9.159 -6.116 3.807 1.00 0.00 H new ATOM 0 HG3 GLN A 23 9.155 -7.358 2.571 1.00 0.00 H new ATOM 0 HE21 GLN A 23 8.691 -3.820 2.779 1.00 0.00 H new ATOM 0 HE22 GLN A 23 9.769 -3.383 1.449 1.00 0.00 H new ATOM 328 N PHE A 24 4.530 -6.367 3.450 1.00 0.00 N ATOM 329 CA PHE A 24 3.346 -5.998 4.207 1.00 0.00 C ATOM 330 C PHE A 24 2.712 -7.225 4.865 1.00 0.00 C ATOM 331 O PHE A 24 2.275 -7.161 6.014 1.00 0.00 O ATOM 332 CB PHE A 24 2.351 -5.395 3.214 1.00 0.00 C ATOM 333 CG PHE A 24 1.260 -4.542 3.866 1.00 0.00 C ATOM 334 CD1 PHE A 24 0.126 -5.129 4.333 1.00 0.00 C ATOM 335 CD2 PHE A 24 1.426 -3.197 3.979 1.00 0.00 C ATOM 336 CE1 PHE A 24 -0.886 -4.338 4.939 1.00 0.00 C ATOM 337 CE2 PHE A 24 0.414 -2.406 4.585 1.00 0.00 C ATOM 338 CZ PHE A 24 -0.721 -2.993 5.052 1.00 0.00 C ATOM 0 H PHE A 24 4.586 -5.955 2.519 1.00 0.00 H new ATOM 0 HA PHE A 24 3.612 -5.293 4.995 1.00 0.00 H new ATOM 0 HB2 PHE A 24 2.896 -4.782 2.496 1.00 0.00 H new ATOM 0 HB3 PHE A 24 1.880 -6.202 2.652 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -0.005 -6.197 4.243 1.00 0.00 H new ATOM 0 HD2 PHE A 24 2.327 -2.731 3.608 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -1.787 -4.805 5.310 1.00 0.00 H new ATOM 0 HE2 PHE A 24 0.546 -1.338 4.675 1.00 0.00 H new ATOM 0 HZ PHE A 24 -1.491 -2.391 5.512 1.00 0.00 H new ATOM 348 N VAL A 25 2.680 -8.312 4.110 1.00 0.00 N ATOM 349 CA VAL A 25 2.107 -9.552 4.605 1.00 0.00 C ATOM 350 C VAL A 25 2.968 -10.086 5.751 1.00 0.00 C ATOM 351 O VAL A 25 2.453 -10.688 6.692 1.00 0.00 O ATOM 352 CB VAL A 25 1.951 -10.552 3.458 1.00 0.00 C ATOM 353 CG1 VAL A 25 1.265 -11.833 3.936 1.00 0.00 C ATOM 354 CG2 VAL A 25 1.192 -9.928 2.285 1.00 0.00 C ATOM 0 H VAL A 25 3.042 -8.360 3.158 1.00 0.00 H new ATOM 0 HA VAL A 25 1.108 -9.377 5.004 1.00 0.00 H new ATOM 0 HB VAL A 25 2.949 -10.817 3.108 1.00 0.00 H new ATOM 0 HG11 VAL A 25 1.167 -12.526 3.101 1.00 0.00 H new ATOM 0 HG12 VAL A 25 1.863 -12.294 4.722 1.00 0.00 H new ATOM 0 HG13 VAL A 25 0.276 -11.592 4.326 1.00 0.00 H new ATOM 0 HG21 VAL A 25 1.095 -10.660 1.483 1.00 0.00 H new ATOM 0 HG22 VAL A 25 0.200 -9.619 2.616 1.00 0.00 H new ATOM 0 HG23 VAL A 25 1.739 -9.059 1.919 1.00 0.00 H new ATOM 364 N LEU A 26 4.266 -9.846 5.635 1.00 0.00 N ATOM 365 CA LEU A 26 5.204 -10.295 6.649 1.00 0.00 C ATOM 366 C LEU A 26 5.149 -9.343 7.846 1.00 0.00 C ATOM 367 O LEU A 26 4.980 -9.779 8.983 1.00 0.00 O ATOM 368 CB LEU A 26 6.604 -10.451 6.052 1.00 0.00 C ATOM 369 CG LEU A 26 6.937 -11.828 5.474 1.00 0.00 C ATOM 370 CD1 LEU A 26 8.213 -11.776 4.633 1.00 0.00 C ATOM 371 CD2 LEU A 26 7.022 -12.882 6.580 1.00 0.00 C ATOM 0 H LEU A 26 4.690 -9.346 4.854 1.00 0.00 H new ATOM 0 HA LEU A 26 4.926 -11.284 7.014 1.00 0.00 H new ATOM 0 HB2 LEU A 26 6.726 -9.709 5.263 1.00 0.00 H new ATOM 0 HB3 LEU A 26 7.335 -10.217 6.826 1.00 0.00 H new ATOM 0 HG LEU A 26 6.125 -12.124 4.809 1.00 0.00 H new ATOM 0 HD11 LEU A 26 8.427 -12.768 4.234 1.00 0.00 H new ATOM 0 HD12 LEU A 26 8.078 -11.075 3.809 1.00 0.00 H new ATOM 0 HD13 LEU A 26 9.046 -11.448 5.255 1.00 0.00 H new ATOM 0 HD21 LEU A 26 7.260 -13.851 6.142 1.00 0.00 H new ATOM 0 HD22 LEU A 26 7.802 -12.603 7.289 1.00 0.00 H new ATOM 0 HD23 LEU A 26 6.065 -12.943 7.098 1.00 0.00 H new ATOM 383 N ALA A 27 5.295 -8.060 7.548 1.00 0.00 N ATOM 384 CA ALA A 27 5.264 -7.043 8.585 1.00 0.00 C ATOM 385 C ALA A 27 3.925 -7.114 9.323 1.00 0.00 C ATOM 386 O ALA A 27 3.892 -7.283 10.540 1.00 0.00 O ATOM 387 CB ALA A 27 5.513 -5.669 7.960 1.00 0.00 C ATOM 0 H ALA A 27 5.435 -7.702 6.603 1.00 0.00 H new ATOM 0 HA ALA A 27 6.053 -7.216 9.316 1.00 0.00 H new ATOM 0 HB1 ALA A 27 5.490 -4.906 8.738 1.00 0.00 H new ATOM 0 HB2 ALA A 27 6.488 -5.662 7.474 1.00 0.00 H new ATOM 0 HB3 ALA A 27 4.738 -5.459 7.222 1.00 0.00 H new ATOM 393 N ALA A 28 2.854 -6.980 8.554 1.00 0.00 N ATOM 394 CA ALA A 28 1.517 -7.026 9.119 1.00 0.00 C ATOM 395 C ALA A 28 1.235 -8.438 9.636 1.00 0.00 C ATOM 396 O ALA A 28 1.150 -8.655 10.844 1.00 0.00 O ATOM 397 CB ALA A 28 0.501 -6.578 8.066 1.00 0.00 C ATOM 0 H ALA A 28 2.886 -6.840 7.544 1.00 0.00 H new ATOM 0 HA ALA A 28 1.434 -6.342 9.964 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -0.502 -6.613 8.491 1.00 0.00 H new ATOM 0 HB2 ALA A 28 0.727 -5.559 7.752 1.00 0.00 H new ATOM 0 HB3 ALA A 28 0.553 -7.243 7.204 1.00 0.00 H new ATOM 403 N GLY A 29 1.099 -9.362 8.697 1.00 0.00 N ATOM 404 CA GLY A 29 0.829 -10.748 9.042 1.00 0.00 C ATOM 405 C GLY A 29 -0.554 -11.176 8.550 1.00 0.00 C ATOM 406 O GLY A 29 -1.161 -12.089 9.108 1.00 0.00 O ATOM 0 H GLY A 29 1.171 -9.178 7.696 1.00 0.00 H new ATOM 0 HA2 GLY A 29 1.591 -11.391 8.601 1.00 0.00 H new ATOM 0 HA3 GLY A 29 0.890 -10.876 10.123 1.00 0.00 H new ATOM 410 N CYS A 30 -1.014 -10.496 7.509 1.00 0.00 N ATOM 411 CA CYS A 30 -2.314 -10.795 6.935 1.00 0.00 C ATOM 412 C CYS A 30 -2.100 -11.621 5.665 1.00 0.00 C ATOM 413 O CYS A 30 -0.971 -11.982 5.337 1.00 0.00 O ATOM 414 CB CYS A 30 -3.117 -9.522 6.659 1.00 0.00 C ATOM 415 SG CYS A 30 -2.178 -8.421 5.538 1.00 0.00 S ATOM 0 H CYS A 30 -0.509 -9.739 7.049 1.00 0.00 H new ATOM 0 HA CYS A 30 -2.905 -11.371 7.647 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -4.077 -9.778 6.211 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -3.330 -9.006 7.595 1.00 0.00 H new ATOM 0 HG CYS A 30 -1.889 -9.060 4.444 1.00 0.00 H new ATOM 421 N ALA A 31 -3.203 -11.898 4.984 1.00 0.00 N ATOM 422 CA ALA A 31 -3.151 -12.675 3.758 1.00 0.00 C ATOM 423 C ALA A 31 -2.226 -11.979 2.757 1.00 0.00 C ATOM 424 O ALA A 31 -1.886 -10.809 2.930 1.00 0.00 O ATOM 425 CB ALA A 31 -4.567 -12.862 3.210 1.00 0.00 C ATOM 0 H ALA A 31 -4.138 -11.598 5.259 1.00 0.00 H new ATOM 0 HA ALA A 31 -2.743 -13.667 3.950 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -4.527 -13.445 2.290 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -5.176 -13.387 3.946 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -5.009 -11.887 3.003 1.00 0.00 H new ATOM 431 N ALA A 32 -1.845 -12.727 1.732 1.00 0.00 N ATOM 432 CA ALA A 32 -0.966 -12.196 0.704 1.00 0.00 C ATOM 433 C ALA A 32 -1.762 -11.259 -0.207 1.00 0.00 C ATOM 434 O ALA A 32 -1.497 -10.059 -0.253 1.00 0.00 O ATOM 435 CB ALA A 32 -0.324 -13.352 -0.066 1.00 0.00 C ATOM 0 H ALA A 32 -2.129 -13.697 1.591 1.00 0.00 H new ATOM 0 HA ALA A 32 -0.160 -11.615 1.151 1.00 0.00 H new ATOM 0 HB1 ALA A 32 0.335 -12.954 -0.837 1.00 0.00 H new ATOM 0 HB2 ALA A 32 0.253 -13.971 0.621 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -1.103 -13.956 -0.531 1.00 0.00 H new ATOM 441 N ASP A 33 -2.722 -11.844 -0.909 1.00 0.00 N ATOM 442 CA ASP A 33 -3.558 -11.076 -1.817 1.00 0.00 C ATOM 443 C ASP A 33 -4.102 -9.847 -1.086 1.00 0.00 C ATOM 444 O ASP A 33 -4.295 -8.795 -1.692 1.00 0.00 O ATOM 445 CB ASP A 33 -4.750 -11.904 -2.301 1.00 0.00 C ATOM 446 CG ASP A 33 -4.669 -12.363 -3.758 1.00 0.00 C ATOM 447 OD1 ASP A 33 -4.258 -11.529 -4.594 1.00 0.00 O ATOM 448 OD2 ASP A 33 -5.020 -13.537 -4.004 1.00 0.00 O ATOM 0 H ASP A 33 -2.939 -12.840 -0.867 1.00 0.00 H new ATOM 0 HA ASP A 33 -2.949 -10.786 -2.673 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -4.845 -12.783 -1.664 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -5.658 -11.316 -2.171 1.00 0.00 H new ATOM 453 N GLN A 34 -4.333 -10.021 0.207 1.00 0.00 N ATOM 454 CA GLN A 34 -4.851 -8.940 1.027 1.00 0.00 C ATOM 455 C GLN A 34 -3.923 -7.725 0.952 1.00 0.00 C ATOM 456 O GLN A 34 -4.387 -6.588 0.889 1.00 0.00 O ATOM 457 CB GLN A 34 -5.044 -9.394 2.476 1.00 0.00 C ATOM 458 CG GLN A 34 -6.268 -10.301 2.607 1.00 0.00 C ATOM 459 CD GLN A 34 -7.558 -9.527 2.327 1.00 0.00 C ATOM 460 OE1 GLN A 34 -7.565 -8.316 2.178 1.00 0.00 O ATOM 461 NE2 GLN A 34 -8.645 -10.291 2.265 1.00 0.00 N ATOM 0 H GLN A 34 -4.171 -10.895 0.707 1.00 0.00 H new ATOM 0 HA GLN A 34 -5.828 -8.652 0.638 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -4.155 -9.925 2.816 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -5.161 -8.523 3.121 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -6.182 -11.136 1.911 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -6.305 -10.725 3.610 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -8.568 -11.299 2.399 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -9.555 -9.869 2.083 1.00 0.00 H new ATOM 470 N ALA A 35 -2.629 -8.009 0.963 1.00 0.00 N ATOM 471 CA ALA A 35 -1.631 -6.954 0.897 1.00 0.00 C ATOM 472 C ALA A 35 -1.820 -6.160 -0.397 1.00 0.00 C ATOM 473 O ALA A 35 -1.491 -4.976 -0.457 1.00 0.00 O ATOM 474 CB ALA A 35 -0.233 -7.566 1.007 1.00 0.00 C ATOM 0 H ALA A 35 -2.248 -8.954 1.017 1.00 0.00 H new ATOM 0 HA ALA A 35 -1.749 -6.261 1.730 1.00 0.00 H new ATOM 0 HB1 ALA A 35 0.515 -6.775 0.957 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -0.141 -8.094 1.956 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -0.076 -8.266 0.186 1.00 0.00 H new ATOM 480 N LYS A 36 -2.349 -6.843 -1.402 1.00 0.00 N ATOM 481 CA LYS A 36 -2.585 -6.217 -2.691 1.00 0.00 C ATOM 482 C LYS A 36 -3.743 -5.225 -2.566 1.00 0.00 C ATOM 483 O LYS A 36 -3.535 -4.013 -2.609 1.00 0.00 O ATOM 484 CB LYS A 36 -2.798 -7.278 -3.772 1.00 0.00 C ATOM 485 CG LYS A 36 -2.514 -6.709 -5.163 1.00 0.00 C ATOM 486 CD LYS A 36 -2.433 -7.825 -6.207 1.00 0.00 C ATOM 487 CE LYS A 36 -2.502 -7.256 -7.625 1.00 0.00 C ATOM 488 NZ LYS A 36 -3.867 -7.406 -8.178 1.00 0.00 N ATOM 0 H LYS A 36 -2.621 -7.825 -1.349 1.00 0.00 H new ATOM 0 HA LYS A 36 -1.709 -5.649 -3.004 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -2.145 -8.130 -3.584 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -3.823 -7.646 -3.728 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -3.299 -6.005 -5.439 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -1.577 -6.152 -5.148 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -1.504 -8.381 -6.079 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -3.250 -8.530 -6.054 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -2.221 -6.203 -7.615 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -1.785 -7.771 -8.265 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -3.896 -7.015 -9.141 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -4.121 -8.414 -8.206 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -4.544 -6.895 -7.576 1.00 0.00 H new ATOM 502 N GLN A 37 -4.939 -5.776 -2.414 1.00 0.00 N ATOM 503 CA GLN A 37 -6.130 -4.955 -2.283 1.00 0.00 C ATOM 504 C GLN A 37 -5.855 -3.763 -1.364 1.00 0.00 C ATOM 505 O GLN A 37 -6.048 -2.613 -1.757 1.00 0.00 O ATOM 506 CB GLN A 37 -7.312 -5.781 -1.771 1.00 0.00 C ATOM 507 CG GLN A 37 -6.917 -6.597 -0.539 1.00 0.00 C ATOM 508 CD GLN A 37 -7.854 -7.791 -0.349 1.00 0.00 C ATOM 509 OE1 GLN A 37 -7.558 -8.912 -0.730 1.00 0.00 O ATOM 510 NE2 GLN A 37 -8.997 -7.491 0.260 1.00 0.00 N ATOM 0 H GLN A 37 -5.108 -6.781 -2.379 1.00 0.00 H new ATOM 0 HA GLN A 37 -6.395 -4.574 -3.269 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -8.142 -5.120 -1.523 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -7.661 -6.450 -2.558 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -5.891 -6.949 -0.645 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -6.947 -5.962 0.347 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -9.182 -6.532 0.554 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -9.689 -8.220 0.434 1.00 0.00 H new ATOM 519 N LEU A 38 -5.408 -4.078 -0.157 1.00 0.00 N ATOM 520 CA LEU A 38 -5.104 -3.047 0.821 1.00 0.00 C ATOM 521 C LEU A 38 -4.198 -1.994 0.181 1.00 0.00 C ATOM 522 O LEU A 38 -4.606 -0.847 0.000 1.00 0.00 O ATOM 523 CB LEU A 38 -4.521 -3.670 2.091 1.00 0.00 C ATOM 524 CG LEU A 38 -5.102 -3.165 3.413 1.00 0.00 C ATOM 525 CD1 LEU A 38 -6.629 -3.086 3.346 1.00 0.00 C ATOM 526 CD2 LEU A 38 -4.625 -4.024 4.586 1.00 0.00 C ATOM 0 H LEU A 38 -5.249 -5.032 0.166 1.00 0.00 H new ATOM 0 HA LEU A 38 -6.015 -2.536 1.133 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -4.666 -4.749 2.042 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -3.446 -3.493 2.098 1.00 0.00 H new ATOM 0 HG LEU A 38 -4.733 -2.153 3.583 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -7.017 -2.724 4.298 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -6.923 -2.401 2.551 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -7.036 -4.076 3.141 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -5.053 -3.643 5.513 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -4.945 -5.055 4.435 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -3.537 -3.986 4.646 1.00 0.00 H new ATOM 538 N LEU A 39 -2.987 -2.420 -0.145 1.00 0.00 N ATOM 539 CA LEU A 39 -2.020 -1.527 -0.762 1.00 0.00 C ATOM 540 C LEU A 39 -2.723 -0.671 -1.817 1.00 0.00 C ATOM 541 O LEU A 39 -2.831 0.544 -1.665 1.00 0.00 O ATOM 542 CB LEU A 39 -0.830 -2.320 -1.306 1.00 0.00 C ATOM 543 CG LEU A 39 0.253 -2.686 -0.289 1.00 0.00 C ATOM 544 CD1 LEU A 39 1.229 -3.709 -0.872 1.00 0.00 C ATOM 545 CD2 LEU A 39 0.971 -1.435 0.222 1.00 0.00 C ATOM 0 H LEU A 39 -2.653 -3.372 0.006 1.00 0.00 H new ATOM 0 HA LEU A 39 -1.606 -0.843 -0.021 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -1.206 -3.240 -1.754 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -0.368 -1.741 -2.106 1.00 0.00 H new ATOM 0 HG LEU A 39 -0.229 -3.154 0.570 1.00 0.00 H new ATOM 0 HD11 LEU A 39 1.989 -3.952 -0.129 1.00 0.00 H new ATOM 0 HD12 LEU A 39 0.687 -4.614 -1.146 1.00 0.00 H new ATOM 0 HD13 LEU A 39 1.708 -3.291 -1.757 1.00 0.00 H new ATOM 0 HD21 LEU A 39 1.736 -1.723 0.943 1.00 0.00 H new ATOM 0 HD22 LEU A 39 1.439 -0.917 -0.615 1.00 0.00 H new ATOM 0 HD23 LEU A 39 0.251 -0.773 0.702 1.00 0.00 H new ATOM 557 N GLN A 40 -3.184 -1.340 -2.864 1.00 0.00 N ATOM 558 CA GLN A 40 -3.873 -0.656 -3.945 1.00 0.00 C ATOM 559 C GLN A 40 -4.819 0.407 -3.382 1.00 0.00 C ATOM 560 O GLN A 40 -4.678 1.591 -3.685 1.00 0.00 O ATOM 561 CB GLN A 40 -4.630 -1.650 -4.829 1.00 0.00 C ATOM 562 CG GLN A 40 -4.384 -1.363 -6.311 1.00 0.00 C ATOM 563 CD GLN A 40 -5.533 -1.893 -7.171 1.00 0.00 C ATOM 564 OE1 GLN A 40 -6.699 -1.791 -6.826 1.00 0.00 O ATOM 565 NE2 GLN A 40 -5.141 -2.465 -8.306 1.00 0.00 N ATOM 0 H GLN A 40 -3.094 -2.349 -2.986 1.00 0.00 H new ATOM 0 HA GLN A 40 -3.129 -0.160 -4.568 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -4.313 -2.666 -4.594 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -5.697 -1.592 -4.616 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -4.276 -0.289 -6.464 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -3.448 -1.825 -6.624 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -4.148 -2.517 -8.534 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -5.833 -2.851 -8.948 1.00 0.00 H new ATOM 574 N ALA A 41 -5.762 -0.054 -2.573 1.00 0.00 N ATOM 575 CA ALA A 41 -6.730 0.842 -1.966 1.00 0.00 C ATOM 576 C ALA A 41 -5.993 1.992 -1.276 1.00 0.00 C ATOM 577 O ALA A 41 -6.482 3.120 -1.249 1.00 0.00 O ATOM 578 CB ALA A 41 -7.618 0.056 -0.998 1.00 0.00 C ATOM 0 H ALA A 41 -5.876 -1.037 -2.324 1.00 0.00 H new ATOM 0 HA ALA A 41 -7.380 1.275 -2.726 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -8.344 0.729 -0.543 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -8.142 -0.730 -1.542 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -7.000 -0.392 -0.219 1.00 0.00 H new ATOM 584 N ALA A 42 -4.827 1.666 -0.737 1.00 0.00 N ATOM 585 CA ALA A 42 -4.017 2.657 -0.050 1.00 0.00 C ATOM 586 C ALA A 42 -3.030 3.278 -1.040 1.00 0.00 C ATOM 587 O ALA A 42 -1.971 3.763 -0.645 1.00 0.00 O ATOM 588 CB ALA A 42 -3.315 2.005 1.143 1.00 0.00 C ATOM 0 H ALA A 42 -4.424 0.729 -0.762 1.00 0.00 H new ATOM 0 HA ALA A 42 -4.642 3.461 0.339 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -2.707 2.749 1.658 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -4.061 1.606 1.831 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -2.676 1.195 0.791 1.00 0.00 H new ATOM 594 N HIS A 43 -3.411 3.242 -2.308 1.00 0.00 N ATOM 595 CA HIS A 43 -2.572 3.794 -3.358 1.00 0.00 C ATOM 596 C HIS A 43 -1.174 3.179 -3.275 1.00 0.00 C ATOM 597 O HIS A 43 -0.202 3.771 -3.743 1.00 0.00 O ATOM 598 CB HIS A 43 -2.553 5.323 -3.290 1.00 0.00 C ATOM 599 CG HIS A 43 -3.644 5.913 -2.428 1.00 0.00 C ATOM 600 ND1 HIS A 43 -4.935 6.110 -2.885 1.00 0.00 N ATOM 601 CD2 HIS A 43 -3.622 6.345 -1.135 1.00 0.00 C ATOM 602 CE1 HIS A 43 -5.650 6.639 -1.902 1.00 0.00 C ATOM 603 NE2 HIS A 43 -4.834 6.784 -0.819 1.00 0.00 N ATOM 0 H HIS A 43 -4.290 2.839 -2.632 1.00 0.00 H new ATOM 0 HA HIS A 43 -2.986 3.537 -4.333 1.00 0.00 H new ATOM 0 HB2 HIS A 43 -1.586 5.647 -2.907 1.00 0.00 H new ATOM 0 HB3 HIS A 43 -2.646 5.723 -4.300 1.00 0.00 H new ATOM 0 HD2 HIS A 43 -2.764 6.332 -0.479 1.00 0.00 H new ATOM 0 HE1 HIS A 43 -6.695 6.908 -1.950 1.00 0.00 H new ATOM 0 HE2 HIS A 43 -5.110 7.167 0.085 1.00 0.00 H new ATOM 611 N TRP A 44 -1.116 1.999 -2.675 1.00 0.00 N ATOM 612 CA TRP A 44 0.148 1.298 -2.524 1.00 0.00 C ATOM 613 C TRP A 44 1.006 2.078 -1.527 1.00 0.00 C ATOM 614 O TRP A 44 2.233 2.021 -1.581 1.00 0.00 O ATOM 615 CB TRP A 44 0.833 1.104 -3.879 1.00 0.00 C ATOM 616 CG TRP A 44 0.009 0.296 -4.883 1.00 0.00 C ATOM 617 CD1 TRP A 44 -1.003 0.721 -5.652 1.00 0.00 C ATOM 618 CD2 TRP A 44 0.170 -1.103 -5.198 1.00 0.00 C ATOM 619 NE1 TRP A 44 -1.505 -0.298 -6.436 1.00 0.00 N ATOM 620 CE2 TRP A 44 -0.769 -1.443 -6.151 1.00 0.00 C ATOM 621 CE3 TRP A 44 1.078 -2.051 -4.694 1.00 0.00 C ATOM 622 CZ2 TRP A 44 -0.890 -2.732 -6.683 1.00 0.00 C ATOM 623 CZ3 TRP A 44 0.944 -3.335 -5.236 1.00 0.00 C ATOM 624 CH2 TRP A 44 0.004 -3.693 -6.196 1.00 0.00 C ATOM 0 H TRP A 44 -1.924 1.511 -2.288 1.00 0.00 H new ATOM 0 HA TRP A 44 -0.013 0.293 -2.133 1.00 0.00 H new ATOM 0 HB2 TRP A 44 1.051 2.082 -4.307 1.00 0.00 H new ATOM 0 HB3 TRP A 44 1.789 0.604 -3.723 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -1.379 1.734 -5.658 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -2.274 -0.225 -7.102 1.00 0.00 H new ATOM 0 HE3 TRP A 44 1.820 -1.808 -3.948 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -1.633 -2.972 -7.429 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 1.618 -4.101 -4.884 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -0.036 -4.708 -6.564 1.00 0.00 H new ATOM 635 N GLN A 45 0.326 2.789 -0.639 1.00 0.00 N ATOM 636 CA GLN A 45 1.010 3.580 0.370 1.00 0.00 C ATOM 637 C GLN A 45 1.291 2.730 1.610 1.00 0.00 C ATOM 638 O GLN A 45 0.642 2.898 2.642 1.00 0.00 O ATOM 639 CB GLN A 45 0.201 4.827 0.731 1.00 0.00 C ATOM 640 CG GLN A 45 0.099 5.779 -0.463 1.00 0.00 C ATOM 641 CD GLN A 45 1.465 5.978 -1.124 1.00 0.00 C ATOM 642 OE1 GLN A 45 2.205 6.897 -0.814 1.00 0.00 O ATOM 643 NE2 GLN A 45 1.755 5.068 -2.049 1.00 0.00 N ATOM 0 H GLN A 45 -0.692 2.834 -0.598 1.00 0.00 H new ATOM 0 HA GLN A 45 1.963 3.913 -0.042 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -0.798 4.536 1.055 1.00 0.00 H new ATOM 0 HB3 GLN A 45 0.671 5.340 1.570 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -0.607 5.380 -1.192 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -0.293 6.741 -0.133 1.00 0.00 H new ATOM 0 HE21 GLN A 45 1.089 4.324 -2.259 1.00 0.00 H new ATOM 0 HE22 GLN A 45 2.643 5.113 -2.548 1.00 0.00 H new ATOM 652 N PHE A 46 2.258 1.835 1.469 1.00 0.00 N ATOM 653 CA PHE A 46 2.632 0.958 2.566 1.00 0.00 C ATOM 654 C PHE A 46 2.538 1.688 3.908 1.00 0.00 C ATOM 655 O PHE A 46 1.793 1.272 4.794 1.00 0.00 O ATOM 656 CB PHE A 46 4.084 0.539 2.328 1.00 0.00 C ATOM 657 CG PHE A 46 4.460 -0.796 2.974 1.00 0.00 C ATOM 658 CD1 PHE A 46 4.416 -0.934 4.326 1.00 0.00 C ATOM 659 CD2 PHE A 46 4.839 -1.846 2.196 1.00 0.00 C ATOM 660 CE1 PHE A 46 4.765 -2.172 4.926 1.00 0.00 C ATOM 661 CE2 PHE A 46 5.188 -3.084 2.796 1.00 0.00 C ATOM 662 CZ PHE A 46 5.143 -3.222 4.148 1.00 0.00 C ATOM 0 H PHE A 46 2.794 1.698 0.612 1.00 0.00 H new ATOM 0 HA PHE A 46 1.961 0.100 2.602 1.00 0.00 H new ATOM 0 HB2 PHE A 46 4.261 0.474 1.254 1.00 0.00 H new ATOM 0 HB3 PHE A 46 4.744 1.316 2.714 1.00 0.00 H new ATOM 0 HD1 PHE A 46 4.115 -0.101 4.944 1.00 0.00 H new ATOM 0 HD2 PHE A 46 4.874 -1.737 1.122 1.00 0.00 H new ATOM 0 HE1 PHE A 46 4.730 -2.280 6.000 1.00 0.00 H new ATOM 0 HE2 PHE A 46 5.490 -3.917 2.178 1.00 0.00 H new ATOM 0 HZ PHE A 46 5.407 -4.165 4.604 1.00 0.00 H new ATOM 672 N GLU A 47 3.305 2.763 4.015 1.00 0.00 N ATOM 673 CA GLU A 47 3.317 3.554 5.234 1.00 0.00 C ATOM 674 C GLU A 47 1.890 3.770 5.741 1.00 0.00 C ATOM 675 O GLU A 47 1.551 3.353 6.848 1.00 0.00 O ATOM 676 CB GLU A 47 4.029 4.891 5.013 1.00 0.00 C ATOM 677 CG GLU A 47 5.524 4.681 4.764 1.00 0.00 C ATOM 678 CD GLU A 47 6.362 5.437 5.798 1.00 0.00 C ATOM 679 OE1 GLU A 47 6.311 6.685 5.766 1.00 0.00 O ATOM 680 OE2 GLU A 47 7.035 4.749 6.595 1.00 0.00 O ATOM 0 H GLU A 47 3.922 3.105 3.278 1.00 0.00 H new ATOM 0 HA GLU A 47 3.872 3.005 5.995 1.00 0.00 H new ATOM 0 HB2 GLU A 47 3.584 5.408 4.163 1.00 0.00 H new ATOM 0 HB3 GLU A 47 3.888 5.531 5.884 1.00 0.00 H new ATOM 0 HG2 GLU A 47 5.758 3.617 4.808 1.00 0.00 H new ATOM 0 HG3 GLU A 47 5.781 5.023 3.761 1.00 0.00 H new ATOM 687 N THR A 48 1.092 4.422 4.908 1.00 0.00 N ATOM 688 CA THR A 48 -0.291 4.698 5.258 1.00 0.00 C ATOM 689 C THR A 48 -1.050 3.393 5.504 1.00 0.00 C ATOM 690 O THR A 48 -1.640 3.204 6.567 1.00 0.00 O ATOM 691 CB THR A 48 -0.899 5.554 4.145 1.00 0.00 C ATOM 692 OG1 THR A 48 -0.425 6.869 4.420 1.00 0.00 O ATOM 693 CG2 THR A 48 -2.419 5.673 4.262 1.00 0.00 C ATOM 0 H THR A 48 1.377 4.767 3.991 1.00 0.00 H new ATOM 0 HA THR A 48 -0.358 5.257 6.191 1.00 0.00 H new ATOM 0 HB THR A 48 -0.643 5.125 3.176 1.00 0.00 H new ATOM 0 HG1 THR A 48 -0.771 7.489 3.744 1.00 0.00 H new ATOM 0 HG21 THR A 48 -2.799 6.290 3.448 1.00 0.00 H new ATOM 0 HG22 THR A 48 -2.867 4.681 4.205 1.00 0.00 H new ATOM 0 HG23 THR A 48 -2.676 6.133 5.217 1.00 0.00 H new ATOM 701 N ALA A 49 -1.010 2.525 4.504 1.00 0.00 N ATOM 702 CA ALA A 49 -1.687 1.242 4.599 1.00 0.00 C ATOM 703 C ALA A 49 -1.369 0.602 5.951 1.00 0.00 C ATOM 704 O ALA A 49 -2.274 0.309 6.732 1.00 0.00 O ATOM 705 CB ALA A 49 -1.270 0.357 3.422 1.00 0.00 C ATOM 0 H ALA A 49 -0.520 2.684 3.624 1.00 0.00 H new ATOM 0 HA ALA A 49 -2.768 1.372 4.542 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -1.777 -0.605 3.493 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -1.544 0.844 2.486 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -0.191 0.201 3.448 1.00 0.00 H new ATOM 711 N LEU A 50 -0.081 0.402 6.187 1.00 0.00 N ATOM 712 CA LEU A 50 0.368 -0.199 7.432 1.00 0.00 C ATOM 713 C LEU A 50 -0.102 0.661 8.607 1.00 0.00 C ATOM 714 O LEU A 50 -0.794 0.174 9.500 1.00 0.00 O ATOM 715 CB LEU A 50 1.880 -0.427 7.403 1.00 0.00 C ATOM 716 CG LEU A 50 2.384 -1.678 8.125 1.00 0.00 C ATOM 717 CD1 LEU A 50 1.921 -2.948 7.408 1.00 0.00 C ATOM 718 CD2 LEU A 50 3.904 -1.638 8.295 1.00 0.00 C ATOM 0 H LEU A 50 0.667 0.645 5.537 1.00 0.00 H new ATOM 0 HA LEU A 50 -0.077 -1.186 7.560 1.00 0.00 H new ATOM 0 HB2 LEU A 50 2.200 -0.479 6.362 1.00 0.00 H new ATOM 0 HB3 LEU A 50 2.367 0.443 7.843 1.00 0.00 H new ATOM 0 HG LEU A 50 1.949 -1.695 9.124 1.00 0.00 H new ATOM 0 HD11 LEU A 50 2.293 -3.823 7.941 1.00 0.00 H new ATOM 0 HD12 LEU A 50 0.832 -2.975 7.382 1.00 0.00 H new ATOM 0 HD13 LEU A 50 2.309 -2.952 6.389 1.00 0.00 H new ATOM 0 HD21 LEU A 50 4.236 -2.539 8.811 1.00 0.00 H new ATOM 0 HD22 LEU A 50 4.378 -1.585 7.315 1.00 0.00 H new ATOM 0 HD23 LEU A 50 4.182 -0.761 8.880 1.00 0.00 H new ATOM 730 N SER A 51 0.292 1.925 8.568 1.00 0.00 N ATOM 731 CA SER A 51 -0.080 2.858 9.618 1.00 0.00 C ATOM 732 C SER A 51 -1.562 2.696 9.961 1.00 0.00 C ATOM 733 O SER A 51 -1.922 2.566 11.130 1.00 0.00 O ATOM 734 CB SER A 51 0.214 4.301 9.204 1.00 0.00 C ATOM 735 OG SER A 51 0.114 5.203 10.302 1.00 0.00 O ATOM 0 H SER A 51 0.865 2.325 7.825 1.00 0.00 H new ATOM 0 HA SER A 51 0.518 2.634 10.501 1.00 0.00 H new ATOM 0 HB2 SER A 51 1.215 4.359 8.778 1.00 0.00 H new ATOM 0 HB3 SER A 51 -0.483 4.603 8.422 1.00 0.00 H new ATOM 0 HG SER A 51 0.311 6.113 9.997 1.00 0.00 H new ATOM 741 N THR A 52 -2.382 2.709 8.920 1.00 0.00 N ATOM 742 CA THR A 52 -3.817 2.566 9.096 1.00 0.00 C ATOM 743 C THR A 52 -4.157 1.154 9.579 1.00 0.00 C ATOM 744 O THR A 52 -4.627 0.974 10.701 1.00 0.00 O ATOM 745 CB THR A 52 -4.495 2.935 7.775 1.00 0.00 C ATOM 746 OG1 THR A 52 -4.290 4.341 7.661 1.00 0.00 O ATOM 747 CG2 THR A 52 -6.017 2.784 7.835 1.00 0.00 C ATOM 0 H THR A 52 -2.080 2.816 7.952 1.00 0.00 H new ATOM 0 HA THR A 52 -4.189 3.239 9.868 1.00 0.00 H new ATOM 0 HB THR A 52 -4.100 2.307 6.976 1.00 0.00 H new ATOM 0 HG1 THR A 52 -3.395 4.513 7.300 1.00 0.00 H new ATOM 0 HG21 THR A 52 -6.448 3.058 6.872 1.00 0.00 H new ATOM 0 HG22 THR A 52 -6.271 1.749 8.065 1.00 0.00 H new ATOM 0 HG23 THR A 52 -6.417 3.437 8.611 1.00 0.00 H new ATOM 755 N PHE A 53 -3.904 0.188 8.707 1.00 0.00 N ATOM 756 CA PHE A 53 -4.177 -1.202 9.031 1.00 0.00 C ATOM 757 C PHE A 53 -3.855 -1.497 10.497 1.00 0.00 C ATOM 758 O PHE A 53 -4.554 -2.273 11.146 1.00 0.00 O ATOM 759 CB PHE A 53 -3.272 -2.054 8.140 1.00 0.00 C ATOM 760 CG PHE A 53 -3.199 -3.526 8.553 1.00 0.00 C ATOM 761 CD1 PHE A 53 -4.093 -4.418 8.049 1.00 0.00 C ATOM 762 CD2 PHE A 53 -2.241 -3.941 9.424 1.00 0.00 C ATOM 763 CE1 PHE A 53 -4.026 -5.784 8.432 1.00 0.00 C ATOM 764 CE2 PHE A 53 -2.174 -5.307 9.808 1.00 0.00 C ATOM 765 CZ PHE A 53 -3.068 -6.199 9.304 1.00 0.00 C ATOM 0 H PHE A 53 -3.513 0.341 7.777 1.00 0.00 H new ATOM 0 HA PHE A 53 -5.232 -1.422 8.868 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -3.630 -1.993 7.112 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -2.267 -1.633 8.153 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -4.854 -4.088 7.357 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -1.531 -3.232 9.824 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -4.735 -6.493 8.031 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -1.413 -5.637 10.500 1.00 0.00 H new ATOM 0 HZ PHE A 53 -3.017 -7.238 9.596 1.00 0.00 H new ATOM 775 N PHE A 54 -2.794 -0.863 10.976 1.00 0.00 N ATOM 776 CA PHE A 54 -2.370 -1.048 12.353 1.00 0.00 C ATOM 777 C PHE A 54 -3.312 -0.326 13.318 1.00 0.00 C ATOM 778 O PHE A 54 -3.880 -0.945 14.217 1.00 0.00 O ATOM 779 CB PHE A 54 -0.971 -0.442 12.476 1.00 0.00 C ATOM 780 CG PHE A 54 0.162 -1.465 12.367 1.00 0.00 C ATOM 781 CD1 PHE A 54 0.442 -2.045 11.170 1.00 0.00 C ATOM 782 CD2 PHE A 54 0.888 -1.794 13.469 1.00 0.00 C ATOM 783 CE1 PHE A 54 1.494 -2.994 11.069 1.00 0.00 C ATOM 784 CE2 PHE A 54 1.940 -2.743 13.369 1.00 0.00 C ATOM 785 CZ PHE A 54 2.220 -3.323 12.171 1.00 0.00 C ATOM 0 H PHE A 54 -2.216 -0.221 10.434 1.00 0.00 H new ATOM 0 HA PHE A 54 -2.377 -2.108 12.605 1.00 0.00 H new ATOM 0 HB2 PHE A 54 -0.843 0.311 11.699 1.00 0.00 H new ATOM 0 HB3 PHE A 54 -0.892 0.072 13.434 1.00 0.00 H new ATOM 0 HD1 PHE A 54 -0.136 -1.784 10.295 1.00 0.00 H new ATOM 0 HD2 PHE A 54 0.665 -1.334 14.420 1.00 0.00 H new ATOM 0 HE1 PHE A 54 1.717 -3.454 10.118 1.00 0.00 H new ATOM 0 HE2 PHE A 54 2.517 -3.004 14.244 1.00 0.00 H new ATOM 0 HZ PHE A 54 3.019 -4.045 12.095 1.00 0.00 H new