USER MOD reduce.3.24.130724 H: found=0, std=0, add=317, rem=0, adj=7 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= -10.7! C(o=-11!,f=-12!) USER MOD Single : A 18 GLN : amide:sc= -0.0556 K(o=-0.056,f=-1.7!) USER MOD Single : A 20 MET CE :methyl 162:sc= -2.91 (180deg=-5.18!) USER MOD Single : A 22 ASN : amide:sc= -0.0227 X(o=-0.023,f=0) USER MOD Single : A 23 GLN : amide:sc= -4.81! C(o=-4.8!,f=-13!) USER MOD Single : A 30 CYS SG : rot 180:sc= 0.0268 USER MOD Single : A 34 GLN : amide:sc= -1.06 K(o=-1.1,f=-3.4!) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 43 HIS : no HD1:sc= -0.541 X(o=-0.54,f=-0.78) USER MOD Single : A 45 GLN :FLIP amide:sc= -0.895 F(o=-2.4!,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 80:sc= 0.0605 USER MOD ----------------------------------------------------------------- ATOM 153 N GLU A 14 7.092 -4.370 -11.362 1.00 0.00 N ATOM 154 CA GLU A 14 6.370 -5.525 -10.856 1.00 0.00 C ATOM 155 C GLU A 14 7.059 -6.076 -9.606 1.00 0.00 C ATOM 156 O GLU A 14 6.431 -6.218 -8.558 1.00 0.00 O ATOM 157 CB GLU A 14 6.241 -6.605 -11.932 1.00 0.00 C ATOM 158 CG GLU A 14 4.866 -7.274 -11.876 1.00 0.00 C ATOM 159 CD GLU A 14 4.877 -8.469 -10.920 1.00 0.00 C ATOM 160 OE1 GLU A 14 5.852 -9.247 -10.995 1.00 0.00 O ATOM 161 OE2 GLU A 14 3.910 -8.577 -10.135 1.00 0.00 O ATOM 0 HA GLU A 14 5.363 -5.209 -10.582 1.00 0.00 H new ATOM 0 HB2 GLU A 14 6.394 -6.163 -12.916 1.00 0.00 H new ATOM 0 HB3 GLU A 14 7.020 -7.355 -11.795 1.00 0.00 H new ATOM 0 HG2 GLU A 14 4.118 -6.550 -11.551 1.00 0.00 H new ATOM 0 HG3 GLU A 14 4.577 -7.604 -12.874 1.00 0.00 H new ATOM 168 N LEU A 15 8.342 -6.373 -9.758 1.00 0.00 N ATOM 169 CA LEU A 15 9.122 -6.905 -8.654 1.00 0.00 C ATOM 170 C LEU A 15 8.795 -6.124 -7.380 1.00 0.00 C ATOM 171 O LEU A 15 8.273 -6.687 -6.420 1.00 0.00 O ATOM 172 CB LEU A 15 10.612 -6.912 -9.006 1.00 0.00 C ATOM 173 CG LEU A 15 11.362 -8.215 -8.721 1.00 0.00 C ATOM 174 CD1 LEU A 15 10.851 -9.348 -9.612 1.00 0.00 C ATOM 175 CD2 LEU A 15 12.873 -8.018 -8.855 1.00 0.00 C ATOM 0 H LEU A 15 8.860 -6.255 -10.629 1.00 0.00 H new ATOM 0 HA LEU A 15 8.857 -7.945 -8.467 1.00 0.00 H new ATOM 0 HB2 LEU A 15 10.716 -6.681 -10.066 1.00 0.00 H new ATOM 0 HB3 LEU A 15 11.099 -6.108 -8.455 1.00 0.00 H new ATOM 0 HG LEU A 15 11.165 -8.504 -7.689 1.00 0.00 H new ATOM 0 HD11 LEU A 15 11.401 -10.262 -9.389 1.00 0.00 H new ATOM 0 HD12 LEU A 15 9.789 -9.508 -9.424 1.00 0.00 H new ATOM 0 HD13 LEU A 15 10.998 -9.082 -10.659 1.00 0.00 H new ATOM 0 HD21 LEU A 15 13.382 -8.959 -8.647 1.00 0.00 H new ATOM 0 HD22 LEU A 15 13.109 -7.693 -9.868 1.00 0.00 H new ATOM 0 HD23 LEU A 15 13.206 -7.261 -8.145 1.00 0.00 H new ATOM 187 N ARG A 16 9.116 -4.839 -7.413 1.00 0.00 N ATOM 188 CA ARG A 16 8.863 -3.975 -6.273 1.00 0.00 C ATOM 189 C ARG A 16 7.518 -4.322 -5.632 1.00 0.00 C ATOM 190 O ARG A 16 7.457 -4.647 -4.447 1.00 0.00 O ATOM 191 CB ARG A 16 8.856 -2.502 -6.689 1.00 0.00 C ATOM 192 CG ARG A 16 9.039 -1.589 -5.474 1.00 0.00 C ATOM 193 CD ARG A 16 7.707 -1.358 -4.757 1.00 0.00 C ATOM 194 NE ARG A 16 7.611 0.049 -4.307 1.00 0.00 N ATOM 195 CZ ARG A 16 7.198 1.059 -5.084 1.00 0.00 C ATOM 196 NH1 ARG A 16 6.840 0.825 -6.354 1.00 0.00 N ATOM 197 NH2 ARG A 16 7.144 2.304 -4.591 1.00 0.00 N ATOM 0 H ARG A 16 9.549 -4.375 -8.212 1.00 0.00 H new ATOM 0 HA ARG A 16 9.665 -4.134 -5.552 1.00 0.00 H new ATOM 0 HB2 ARG A 16 9.654 -2.320 -7.409 1.00 0.00 H new ATOM 0 HB3 ARG A 16 7.916 -2.266 -7.188 1.00 0.00 H new ATOM 0 HG2 ARG A 16 9.755 -2.035 -4.784 1.00 0.00 H new ATOM 0 HG3 ARG A 16 9.456 -0.633 -5.792 1.00 0.00 H new ATOM 0 HD2 ARG A 16 6.879 -1.592 -5.426 1.00 0.00 H new ATOM 0 HD3 ARG A 16 7.624 -2.028 -3.902 1.00 0.00 H new ATOM 0 HE ARG A 16 7.876 0.263 -3.345 1.00 0.00 H new ATOM 0 HH11 ARG A 16 6.882 -0.122 -6.729 1.00 0.00 H new ATOM 0 HH12 ARG A 16 6.526 1.594 -6.945 1.00 0.00 H new ATOM 0 HH21 ARG A 16 7.417 2.482 -3.625 1.00 0.00 H new ATOM 0 HH22 ARG A 16 6.830 3.073 -5.182 1.00 0.00 H new ATOM 211 N HIS A 17 6.474 -4.243 -6.443 1.00 0.00 N ATOM 212 CA HIS A 17 5.134 -4.545 -5.970 1.00 0.00 C ATOM 213 C HIS A 17 5.153 -5.852 -5.174 1.00 0.00 C ATOM 214 O HIS A 17 4.940 -5.849 -3.963 1.00 0.00 O ATOM 215 CB HIS A 17 4.140 -4.574 -7.133 1.00 0.00 C ATOM 216 CG HIS A 17 3.058 -5.618 -6.991 1.00 0.00 C ATOM 217 ND1 HIS A 17 2.468 -6.238 -8.078 1.00 0.00 N ATOM 218 CD2 HIS A 17 2.468 -6.144 -5.880 1.00 0.00 C ATOM 219 CE1 HIS A 17 1.563 -7.096 -7.630 1.00 0.00 C ATOM 220 NE2 HIS A 17 1.564 -7.036 -6.267 1.00 0.00 N ATOM 0 H HIS A 17 6.529 -3.974 -7.425 1.00 0.00 H new ATOM 0 HA HIS A 17 4.796 -3.756 -5.299 1.00 0.00 H new ATOM 0 HB2 HIS A 17 3.674 -3.593 -7.224 1.00 0.00 H new ATOM 0 HB3 HIS A 17 4.686 -4.755 -8.059 1.00 0.00 H new ATOM 0 HD1 HIS A 17 2.692 -6.064 -9.058 1.00 0.00 H new ATOM 0 HD2 HIS A 17 2.697 -5.880 -4.858 1.00 0.00 H new ATOM 0 HE1 HIS A 17 0.935 -7.731 -8.237 1.00 0.00 H new ATOM 228 N GLN A 18 5.410 -6.938 -5.888 1.00 0.00 N ATOM 229 CA GLN A 18 5.460 -8.249 -5.264 1.00 0.00 C ATOM 230 C GLN A 18 6.255 -8.186 -3.958 1.00 0.00 C ATOM 231 O GLN A 18 5.800 -8.675 -2.926 1.00 0.00 O ATOM 232 CB GLN A 18 6.053 -9.288 -6.218 1.00 0.00 C ATOM 233 CG GLN A 18 5.382 -10.650 -6.031 1.00 0.00 C ATOM 234 CD GLN A 18 6.230 -11.768 -6.642 1.00 0.00 C ATOM 235 OE1 GLN A 18 7.378 -11.581 -7.010 1.00 0.00 O ATOM 236 NE2 GLN A 18 5.602 -12.937 -6.729 1.00 0.00 N ATOM 0 H GLN A 18 5.586 -6.937 -6.893 1.00 0.00 H new ATOM 0 HA GLN A 18 4.441 -8.558 -5.031 1.00 0.00 H new ATOM 0 HB2 GLN A 18 5.927 -8.955 -7.248 1.00 0.00 H new ATOM 0 HB3 GLN A 18 7.125 -9.379 -6.041 1.00 0.00 H new ATOM 0 HG2 GLN A 18 5.231 -10.842 -4.969 1.00 0.00 H new ATOM 0 HG3 GLN A 18 4.396 -10.641 -6.496 1.00 0.00 H new ATOM 0 HE21 GLN A 18 4.640 -13.025 -6.402 1.00 0.00 H new ATOM 0 HE22 GLN A 18 6.082 -13.746 -7.123 1.00 0.00 H new ATOM 245 N VAL A 19 7.429 -7.579 -4.047 1.00 0.00 N ATOM 246 CA VAL A 19 8.292 -7.445 -2.886 1.00 0.00 C ATOM 247 C VAL A 19 7.522 -6.750 -1.761 1.00 0.00 C ATOM 248 O VAL A 19 7.518 -7.219 -0.624 1.00 0.00 O ATOM 249 CB VAL A 19 9.579 -6.712 -3.271 1.00 0.00 C ATOM 250 CG1 VAL A 19 10.381 -6.323 -2.028 1.00 0.00 C ATOM 251 CG2 VAL A 19 10.424 -7.555 -4.228 1.00 0.00 C ATOM 0 H VAL A 19 7.803 -7.174 -4.905 1.00 0.00 H new ATOM 0 HA VAL A 19 8.591 -8.426 -2.518 1.00 0.00 H new ATOM 0 HB VAL A 19 9.300 -5.795 -3.790 1.00 0.00 H new ATOM 0 HG11 VAL A 19 11.291 -5.804 -2.330 1.00 0.00 H new ATOM 0 HG12 VAL A 19 9.780 -5.667 -1.398 1.00 0.00 H new ATOM 0 HG13 VAL A 19 10.644 -7.221 -1.469 1.00 0.00 H new ATOM 0 HG21 VAL A 19 11.333 -7.011 -4.486 1.00 0.00 H new ATOM 0 HG22 VAL A 19 10.689 -8.496 -3.747 1.00 0.00 H new ATOM 0 HG23 VAL A 19 9.853 -7.759 -5.134 1.00 0.00 H new ATOM 261 N MET A 20 6.889 -5.642 -2.118 1.00 0.00 N ATOM 262 CA MET A 20 6.117 -4.878 -1.153 1.00 0.00 C ATOM 263 C MET A 20 5.080 -5.761 -0.456 1.00 0.00 C ATOM 264 O MET A 20 5.171 -6.001 0.746 1.00 0.00 O ATOM 265 CB MET A 20 5.409 -3.723 -1.865 1.00 0.00 C ATOM 266 CG MET A 20 6.177 -2.413 -1.683 1.00 0.00 C ATOM 267 SD MET A 20 5.406 -1.116 -2.636 1.00 0.00 S ATOM 268 CE MET A 20 3.687 -1.494 -2.342 1.00 0.00 C ATOM 0 H MET A 20 6.895 -5.255 -3.062 1.00 0.00 H new ATOM 0 HA MET A 20 6.799 -4.488 -0.398 1.00 0.00 H new ATOM 0 HB2 MET A 20 5.315 -3.949 -2.927 1.00 0.00 H new ATOM 0 HB3 MET A 20 4.398 -3.614 -1.472 1.00 0.00 H new ATOM 0 HG2 MET A 20 6.198 -2.138 -0.629 1.00 0.00 H new ATOM 0 HG3 MET A 20 7.212 -2.542 -1.999 1.00 0.00 H new ATOM 0 HE1 MET A 20 3.076 -0.624 -2.585 1.00 0.00 H new ATOM 0 HE2 MET A 20 3.387 -2.334 -2.968 1.00 0.00 H new ATOM 0 HE3 MET A 20 3.546 -1.754 -1.293 1.00 0.00 H new ATOM 278 N ILE A 21 4.117 -6.221 -1.243 1.00 0.00 N ATOM 279 CA ILE A 21 3.064 -7.073 -0.717 1.00 0.00 C ATOM 280 C ILE A 21 3.670 -8.076 0.267 1.00 0.00 C ATOM 281 O ILE A 21 3.376 -8.036 1.461 1.00 0.00 O ATOM 282 CB ILE A 21 2.283 -7.725 -1.858 1.00 0.00 C ATOM 283 CG1 ILE A 21 1.400 -6.701 -2.574 1.00 0.00 C ATOM 284 CG2 ILE A 21 1.476 -8.924 -1.356 1.00 0.00 C ATOM 285 CD1 ILE A 21 0.615 -7.354 -3.714 1.00 0.00 C ATOM 0 H ILE A 21 4.045 -6.020 -2.240 1.00 0.00 H new ATOM 0 HA ILE A 21 2.336 -6.481 -0.162 1.00 0.00 H new ATOM 0 HB ILE A 21 2.999 -8.101 -2.589 1.00 0.00 H new ATOM 0 HG12 ILE A 21 0.708 -6.252 -1.862 1.00 0.00 H new ATOM 0 HG13 ILE A 21 2.019 -5.895 -2.969 1.00 0.00 H new ATOM 0 HG21 ILE A 21 0.930 -9.369 -2.188 1.00 0.00 H new ATOM 0 HG22 ILE A 21 2.152 -9.664 -0.928 1.00 0.00 H new ATOM 0 HG23 ILE A 21 0.770 -8.594 -0.594 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -0.004 -6.604 -4.206 1.00 0.00 H new ATOM 0 HD12 ILE A 21 1.310 -7.781 -4.437 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -0.021 -8.143 -3.313 1.00 0.00 H new ATOM 297 N ASN A 22 4.504 -8.954 -0.271 1.00 0.00 N ATOM 298 CA ASN A 22 5.153 -9.966 0.544 1.00 0.00 C ATOM 299 C ASN A 22 5.612 -9.337 1.861 1.00 0.00 C ATOM 300 O ASN A 22 5.376 -9.892 2.934 1.00 0.00 O ATOM 301 CB ASN A 22 6.385 -10.535 -0.162 1.00 0.00 C ATOM 302 CG ASN A 22 6.228 -12.036 -0.416 1.00 0.00 C ATOM 303 OD1 ASN A 22 6.108 -12.837 0.497 1.00 0.00 O ATOM 304 ND2 ASN A 22 6.234 -12.371 -1.703 1.00 0.00 N ATOM 0 H ASN A 22 4.745 -8.985 -1.262 1.00 0.00 H new ATOM 0 HA ASN A 22 4.436 -10.768 0.720 1.00 0.00 H new ATOM 0 HB2 ASN A 22 6.538 -10.017 -1.109 1.00 0.00 H new ATOM 0 HB3 ASN A 22 7.272 -10.356 0.446 1.00 0.00 H new ATOM 0 HD21 ASN A 22 6.134 -13.349 -1.976 1.00 0.00 H new ATOM 0 HD22 ASN A 22 6.338 -11.650 -2.417 1.00 0.00 H new ATOM 311 N GLN A 23 6.259 -8.188 1.738 1.00 0.00 N ATOM 312 CA GLN A 23 6.752 -7.477 2.905 1.00 0.00 C ATOM 313 C GLN A 23 5.594 -7.119 3.838 1.00 0.00 C ATOM 314 O GLN A 23 5.505 -7.636 4.950 1.00 0.00 O ATOM 315 CB GLN A 23 7.534 -6.227 2.496 1.00 0.00 C ATOM 316 CG GLN A 23 9.042 -6.486 2.536 1.00 0.00 C ATOM 317 CD GLN A 23 9.453 -7.499 1.466 1.00 0.00 C ATOM 318 OE1 GLN A 23 8.710 -8.398 1.108 1.00 0.00 O ATOM 319 NE2 GLN A 23 10.674 -7.304 0.977 1.00 0.00 N ATOM 0 H GLN A 23 6.454 -7.731 0.847 1.00 0.00 H new ATOM 0 HA GLN A 23 7.436 -8.133 3.443 1.00 0.00 H new ATOM 0 HB2 GLN A 23 7.240 -5.922 1.492 1.00 0.00 H new ATOM 0 HB3 GLN A 23 7.285 -5.403 3.165 1.00 0.00 H new ATOM 0 HG2 GLN A 23 9.579 -5.550 2.382 1.00 0.00 H new ATOM 0 HG3 GLN A 23 9.325 -6.857 3.521 1.00 0.00 H new ATOM 0 HE21 GLN A 23 11.244 -6.531 1.321 1.00 0.00 H new ATOM 0 HE22 GLN A 23 11.041 -7.927 0.257 1.00 0.00 H new ATOM 328 N PHE A 24 4.734 -6.236 3.350 1.00 0.00 N ATOM 329 CA PHE A 24 3.585 -5.803 4.125 1.00 0.00 C ATOM 330 C PHE A 24 2.912 -6.989 4.819 1.00 0.00 C ATOM 331 O PHE A 24 2.553 -6.905 5.992 1.00 0.00 O ATOM 332 CB PHE A 24 2.595 -5.172 3.144 1.00 0.00 C ATOM 333 CG PHE A 24 1.553 -4.268 3.806 1.00 0.00 C ATOM 334 CD1 PHE A 24 0.532 -4.815 4.518 1.00 0.00 C ATOM 335 CD2 PHE A 24 1.649 -2.917 3.682 1.00 0.00 C ATOM 336 CE1 PHE A 24 -0.435 -3.976 5.132 1.00 0.00 C ATOM 337 CE2 PHE A 24 0.682 -2.077 4.296 1.00 0.00 C ATOM 338 CZ PHE A 24 -0.339 -2.625 5.008 1.00 0.00 C ATOM 0 H PHE A 24 4.811 -5.809 2.427 1.00 0.00 H new ATOM 0 HA PHE A 24 3.900 -5.098 4.894 1.00 0.00 H new ATOM 0 HB2 PHE A 24 3.150 -4.591 2.407 1.00 0.00 H new ATOM 0 HB3 PHE A 24 2.081 -5.966 2.602 1.00 0.00 H new ATOM 0 HD1 PHE A 24 0.457 -5.888 4.617 1.00 0.00 H new ATOM 0 HD2 PHE A 24 2.460 -2.483 3.117 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -1.246 -4.410 5.697 1.00 0.00 H new ATOM 0 HE2 PHE A 24 0.757 -1.004 4.198 1.00 0.00 H new ATOM 0 HZ PHE A 24 -1.074 -1.987 5.475 1.00 0.00 H new ATOM 348 N VAL A 25 2.762 -8.067 4.063 1.00 0.00 N ATOM 349 CA VAL A 25 2.139 -9.269 4.591 1.00 0.00 C ATOM 350 C VAL A 25 2.986 -9.815 5.742 1.00 0.00 C ATOM 351 O VAL A 25 2.450 -10.285 6.744 1.00 0.00 O ATOM 352 CB VAL A 25 1.931 -10.287 3.467 1.00 0.00 C ATOM 353 CG1 VAL A 25 1.278 -11.565 3.998 1.00 0.00 C ATOM 354 CG2 VAL A 25 1.109 -9.684 2.326 1.00 0.00 C ATOM 0 H VAL A 25 3.061 -8.133 3.090 1.00 0.00 H new ATOM 0 HA VAL A 25 1.152 -9.042 4.994 1.00 0.00 H new ATOM 0 HB VAL A 25 2.911 -10.552 3.070 1.00 0.00 H new ATOM 0 HG11 VAL A 25 1.142 -12.271 3.179 1.00 0.00 H new ATOM 0 HG12 VAL A 25 1.918 -12.011 4.759 1.00 0.00 H new ATOM 0 HG13 VAL A 25 0.309 -11.324 4.435 1.00 0.00 H new ATOM 0 HG21 VAL A 25 0.976 -10.428 1.541 1.00 0.00 H new ATOM 0 HG22 VAL A 25 0.134 -9.376 2.703 1.00 0.00 H new ATOM 0 HG23 VAL A 25 1.631 -8.817 1.920 1.00 0.00 H new ATOM 364 N LEU A 26 4.296 -9.735 5.560 1.00 0.00 N ATOM 365 CA LEU A 26 5.223 -10.215 6.571 1.00 0.00 C ATOM 366 C LEU A 26 5.236 -9.239 7.749 1.00 0.00 C ATOM 367 O LEU A 26 5.150 -9.653 8.904 1.00 0.00 O ATOM 368 CB LEU A 26 6.604 -10.460 5.960 1.00 0.00 C ATOM 369 CG LEU A 26 6.878 -11.883 5.469 1.00 0.00 C ATOM 370 CD1 LEU A 26 8.218 -11.961 4.735 1.00 0.00 C ATOM 371 CD2 LEU A 26 6.796 -12.885 6.621 1.00 0.00 C ATOM 0 H LEU A 26 4.738 -9.345 4.727 1.00 0.00 H new ATOM 0 HA LEU A 26 4.897 -11.180 6.959 1.00 0.00 H new ATOM 0 HB2 LEU A 26 6.735 -9.776 5.121 1.00 0.00 H new ATOM 0 HB3 LEU A 26 7.359 -10.202 6.703 1.00 0.00 H new ATOM 0 HG LEU A 26 6.102 -12.153 4.752 1.00 0.00 H new ATOM 0 HD11 LEU A 26 8.388 -12.983 4.396 1.00 0.00 H new ATOM 0 HD12 LEU A 26 8.201 -11.292 3.875 1.00 0.00 H new ATOM 0 HD13 LEU A 26 9.020 -11.664 5.410 1.00 0.00 H new ATOM 0 HD21 LEU A 26 6.995 -13.889 6.245 1.00 0.00 H new ATOM 0 HD22 LEU A 26 7.536 -12.629 7.380 1.00 0.00 H new ATOM 0 HD23 LEU A 26 5.799 -12.853 7.061 1.00 0.00 H new ATOM 383 N ALA A 27 5.345 -7.961 7.416 1.00 0.00 N ATOM 384 CA ALA A 27 5.371 -6.922 8.432 1.00 0.00 C ATOM 385 C ALA A 27 4.228 -7.156 9.423 1.00 0.00 C ATOM 386 O ALA A 27 4.453 -7.223 10.630 1.00 0.00 O ATOM 387 CB ALA A 27 5.290 -5.550 7.761 1.00 0.00 C ATOM 0 H ALA A 27 5.416 -7.621 6.457 1.00 0.00 H new ATOM 0 HA ALA A 27 6.305 -6.956 8.992 1.00 0.00 H new ATOM 0 HB1 ALA A 27 5.309 -4.771 8.523 1.00 0.00 H new ATOM 0 HB2 ALA A 27 6.139 -5.423 7.090 1.00 0.00 H new ATOM 0 HB3 ALA A 27 4.363 -5.478 7.192 1.00 0.00 H new ATOM 393 N ALA A 28 3.027 -7.272 8.875 1.00 0.00 N ATOM 394 CA ALA A 28 1.849 -7.496 9.695 1.00 0.00 C ATOM 395 C ALA A 28 1.651 -9.000 9.896 1.00 0.00 C ATOM 396 O ALA A 28 2.005 -9.542 10.942 1.00 0.00 O ATOM 397 CB ALA A 28 0.637 -6.831 9.040 1.00 0.00 C ATOM 0 H ALA A 28 2.845 -7.215 7.873 1.00 0.00 H new ATOM 0 HA ALA A 28 1.976 -7.046 10.680 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -0.247 -6.999 9.655 1.00 0.00 H new ATOM 0 HB2 ALA A 28 0.816 -5.760 8.947 1.00 0.00 H new ATOM 0 HB3 ALA A 28 0.477 -7.260 8.051 1.00 0.00 H new ATOM 403 N GLY A 29 1.087 -9.631 8.877 1.00 0.00 N ATOM 404 CA GLY A 29 0.837 -11.062 8.929 1.00 0.00 C ATOM 405 C GLY A 29 -0.604 -11.382 8.529 1.00 0.00 C ATOM 406 O GLY A 29 -1.259 -12.208 9.162 1.00 0.00 O ATOM 0 H GLY A 29 0.796 -9.178 8.011 1.00 0.00 H new ATOM 0 HA2 GLY A 29 1.527 -11.580 8.262 1.00 0.00 H new ATOM 0 HA3 GLY A 29 1.029 -11.432 9.936 1.00 0.00 H new ATOM 410 N CYS A 30 -1.056 -10.711 7.479 1.00 0.00 N ATOM 411 CA CYS A 30 -2.408 -10.914 6.987 1.00 0.00 C ATOM 412 C CYS A 30 -2.329 -11.689 5.671 1.00 0.00 C ATOM 413 O CYS A 30 -1.243 -12.065 5.232 1.00 0.00 O ATOM 414 CB CYS A 30 -3.156 -9.589 6.825 1.00 0.00 C ATOM 415 SG CYS A 30 -2.249 -8.496 5.670 1.00 0.00 S ATOM 0 H CYS A 30 -0.510 -10.027 6.956 1.00 0.00 H new ATOM 0 HA CYS A 30 -2.979 -11.492 7.714 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -4.163 -9.774 6.450 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -3.262 -9.101 7.794 1.00 0.00 H new ATOM 0 HG CYS A 30 -2.893 -7.375 5.537 1.00 0.00 H new ATOM 421 N ALA A 31 -3.494 -11.906 5.078 1.00 0.00 N ATOM 422 CA ALA A 31 -3.570 -12.630 3.820 1.00 0.00 C ATOM 423 C ALA A 31 -2.765 -11.881 2.756 1.00 0.00 C ATOM 424 O ALA A 31 -2.924 -10.673 2.589 1.00 0.00 O ATOM 425 CB ALA A 31 -5.036 -12.811 3.423 1.00 0.00 C ATOM 0 H ALA A 31 -4.393 -11.593 5.445 1.00 0.00 H new ATOM 0 HA ALA A 31 -3.135 -13.624 3.922 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -5.093 -13.354 2.480 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -5.556 -13.374 4.198 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -5.505 -11.834 3.308 1.00 0.00 H new ATOM 431 N ALA A 32 -1.920 -12.630 2.063 1.00 0.00 N ATOM 432 CA ALA A 32 -1.090 -12.052 1.019 1.00 0.00 C ATOM 433 C ALA A 32 -1.969 -11.236 0.069 1.00 0.00 C ATOM 434 O ALA A 32 -1.508 -10.263 -0.526 1.00 0.00 O ATOM 435 CB ALA A 32 -0.328 -13.165 0.298 1.00 0.00 C ATOM 0 H ALA A 32 -1.792 -13.632 2.204 1.00 0.00 H new ATOM 0 HA ALA A 32 -0.350 -11.375 1.447 1.00 0.00 H new ATOM 0 HB1 ALA A 32 0.294 -12.732 -0.485 1.00 0.00 H new ATOM 0 HB2 ALA A 32 0.303 -13.695 1.011 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -1.038 -13.862 -0.147 1.00 0.00 H new ATOM 441 N ASP A 33 -3.218 -11.662 -0.043 1.00 0.00 N ATOM 442 CA ASP A 33 -4.165 -10.983 -0.911 1.00 0.00 C ATOM 443 C ASP A 33 -4.473 -9.598 -0.338 1.00 0.00 C ATOM 444 O ASP A 33 -4.454 -8.604 -1.062 1.00 0.00 O ATOM 445 CB ASP A 33 -5.481 -11.759 -1.005 1.00 0.00 C ATOM 446 CG ASP A 33 -5.606 -12.675 -2.224 1.00 0.00 C ATOM 447 OD1 ASP A 33 -5.783 -12.123 -3.332 1.00 0.00 O ATOM 448 OD2 ASP A 33 -5.520 -13.905 -2.021 1.00 0.00 O ATOM 0 H ASP A 33 -3.597 -12.469 0.453 1.00 0.00 H new ATOM 0 HA ASP A 33 -3.719 -10.908 -1.903 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -5.595 -12.361 -0.104 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -6.305 -11.046 -1.019 1.00 0.00 H new ATOM 453 N GLN A 34 -4.750 -9.577 0.958 1.00 0.00 N ATOM 454 CA GLN A 34 -5.062 -8.331 1.636 1.00 0.00 C ATOM 455 C GLN A 34 -4.061 -7.245 1.238 1.00 0.00 C ATOM 456 O GLN A 34 -4.453 -6.151 0.835 1.00 0.00 O ATOM 457 CB GLN A 34 -5.087 -8.524 3.154 1.00 0.00 C ATOM 458 CG GLN A 34 -6.381 -9.208 3.598 1.00 0.00 C ATOM 459 CD GLN A 34 -6.519 -9.183 5.122 1.00 0.00 C ATOM 460 OE1 GLN A 34 -5.841 -8.448 5.820 1.00 0.00 O ATOM 461 NE2 GLN A 34 -7.432 -10.026 5.596 1.00 0.00 N ATOM 0 H GLN A 34 -4.765 -10.403 1.556 1.00 0.00 H new ATOM 0 HA GLN A 34 -6.057 -8.011 1.327 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -4.230 -9.123 3.462 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -4.994 -7.557 3.649 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -7.236 -8.707 3.144 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -6.391 -10.239 3.245 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -7.965 -10.614 4.955 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -7.599 -10.085 6.601 1.00 0.00 H new ATOM 470 N ALA A 35 -2.786 -7.584 1.365 1.00 0.00 N ATOM 471 CA ALA A 35 -1.726 -6.652 1.024 1.00 0.00 C ATOM 472 C ALA A 35 -2.107 -5.898 -0.252 1.00 0.00 C ATOM 473 O ALA A 35 -2.312 -4.685 -0.222 1.00 0.00 O ATOM 474 CB ALA A 35 -0.405 -7.411 0.879 1.00 0.00 C ATOM 0 H ALA A 35 -2.464 -8.492 1.700 1.00 0.00 H new ATOM 0 HA ALA A 35 -1.594 -5.915 1.816 1.00 0.00 H new ATOM 0 HB1 ALA A 35 0.391 -6.711 0.623 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -0.164 -7.906 1.820 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -0.499 -8.158 0.090 1.00 0.00 H new ATOM 480 N LYS A 36 -2.190 -6.647 -1.342 1.00 0.00 N ATOM 481 CA LYS A 36 -2.543 -6.064 -2.625 1.00 0.00 C ATOM 482 C LYS A 36 -3.650 -5.027 -2.422 1.00 0.00 C ATOM 483 O LYS A 36 -3.421 -3.829 -2.583 1.00 0.00 O ATOM 484 CB LYS A 36 -2.904 -7.160 -3.630 1.00 0.00 C ATOM 485 CG LYS A 36 -2.806 -6.640 -5.066 1.00 0.00 C ATOM 486 CD LYS A 36 -2.654 -7.795 -6.058 1.00 0.00 C ATOM 487 CE LYS A 36 -4.017 -8.379 -6.433 1.00 0.00 C ATOM 488 NZ LYS A 36 -4.574 -7.679 -7.613 1.00 0.00 N ATOM 0 H LYS A 36 -2.019 -7.652 -1.363 1.00 0.00 H new ATOM 0 HA LYS A 36 -1.689 -5.539 -3.053 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -2.236 -8.011 -3.501 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -3.916 -7.517 -3.437 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -3.698 -6.062 -5.309 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -1.955 -5.965 -5.155 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -2.146 -7.443 -6.956 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -2.028 -8.574 -5.622 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -3.917 -9.443 -6.648 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -4.703 -8.287 -5.591 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -5.499 -8.088 -7.854 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -4.688 -6.668 -7.395 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -3.926 -7.789 -8.419 1.00 0.00 H new ATOM 502 N GLN A 37 -4.827 -5.526 -2.073 1.00 0.00 N ATOM 503 CA GLN A 37 -5.970 -4.658 -1.847 1.00 0.00 C ATOM 504 C GLN A 37 -5.568 -3.468 -0.973 1.00 0.00 C ATOM 505 O GLN A 37 -5.530 -2.332 -1.444 1.00 0.00 O ATOM 506 CB GLN A 37 -7.131 -5.432 -1.219 1.00 0.00 C ATOM 507 CG GLN A 37 -7.327 -6.782 -1.911 1.00 0.00 C ATOM 508 CD GLN A 37 -8.798 -7.005 -2.270 1.00 0.00 C ATOM 509 OE1 GLN A 37 -9.616 -7.375 -1.444 1.00 0.00 O ATOM 510 NE2 GLN A 37 -9.087 -6.761 -3.545 1.00 0.00 N ATOM 0 H GLN A 37 -5.014 -6.520 -1.941 1.00 0.00 H new ATOM 0 HA GLN A 37 -6.309 -4.278 -2.811 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -6.937 -5.588 -0.158 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -8.046 -4.845 -1.293 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -6.718 -6.824 -2.814 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -6.983 -7.583 -1.257 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -8.354 -6.454 -4.184 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -10.042 -6.881 -3.884 1.00 0.00 H new ATOM 519 N LEU A 38 -5.279 -3.769 0.285 1.00 0.00 N ATOM 520 CA LEU A 38 -4.882 -2.738 1.228 1.00 0.00 C ATOM 521 C LEU A 38 -3.950 -1.745 0.530 1.00 0.00 C ATOM 522 O LEU A 38 -4.275 -0.566 0.406 1.00 0.00 O ATOM 523 CB LEU A 38 -4.279 -3.367 2.486 1.00 0.00 C ATOM 524 CG LEU A 38 -5.219 -3.501 3.686 1.00 0.00 C ATOM 525 CD1 LEU A 38 -6.443 -4.349 3.331 1.00 0.00 C ATOM 526 CD2 LEU A 38 -4.477 -4.049 4.906 1.00 0.00 C ATOM 0 H LEU A 38 -5.312 -4.712 0.673 1.00 0.00 H new ATOM 0 HA LEU A 38 -5.752 -2.175 1.566 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -3.906 -4.359 2.229 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -3.418 -2.771 2.789 1.00 0.00 H new ATOM 0 HG LEU A 38 -5.580 -2.507 3.949 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -7.095 -4.429 4.201 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -6.987 -3.878 2.512 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -6.120 -5.345 3.027 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -5.168 -4.134 5.744 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -4.068 -5.032 4.672 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -3.665 -3.372 5.172 1.00 0.00 H new ATOM 538 N LEU A 39 -2.810 -2.260 0.093 1.00 0.00 N ATOM 539 CA LEU A 39 -1.829 -1.433 -0.589 1.00 0.00 C ATOM 540 C LEU A 39 -2.523 -0.630 -1.691 1.00 0.00 C ATOM 541 O LEU A 39 -2.606 0.595 -1.613 1.00 0.00 O ATOM 542 CB LEU A 39 -0.664 -2.288 -1.092 1.00 0.00 C ATOM 543 CG LEU A 39 0.489 -2.496 -0.109 1.00 0.00 C ATOM 544 CD1 LEU A 39 1.422 -3.611 -0.585 1.00 0.00 C ATOM 545 CD2 LEU A 39 1.242 -1.186 0.138 1.00 0.00 C ATOM 0 H LEU A 39 -2.544 -3.239 0.198 1.00 0.00 H new ATOM 0 HA LEU A 39 -1.391 -0.713 0.103 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -1.053 -3.266 -1.377 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -0.266 -1.828 -1.996 1.00 0.00 H new ATOM 0 HG LEU A 39 0.070 -2.813 0.846 1.00 0.00 H new ATOM 0 HD11 LEU A 39 2.233 -3.738 0.132 1.00 0.00 H new ATOM 0 HD12 LEU A 39 0.862 -4.543 -0.669 1.00 0.00 H new ATOM 0 HD13 LEU A 39 1.836 -3.348 -1.558 1.00 0.00 H new ATOM 0 HD21 LEU A 39 2.057 -1.362 0.840 1.00 0.00 H new ATOM 0 HD22 LEU A 39 1.648 -0.817 -0.804 1.00 0.00 H new ATOM 0 HD23 LEU A 39 0.558 -0.446 0.553 1.00 0.00 H new ATOM 557 N GLN A 40 -3.004 -1.352 -2.692 1.00 0.00 N ATOM 558 CA GLN A 40 -3.688 -0.722 -3.808 1.00 0.00 C ATOM 559 C GLN A 40 -4.650 0.354 -3.302 1.00 0.00 C ATOM 560 O GLN A 40 -4.501 1.530 -3.632 1.00 0.00 O ATOM 561 CB GLN A 40 -4.425 -1.761 -4.656 1.00 0.00 C ATOM 562 CG GLN A 40 -4.166 -1.535 -6.147 1.00 0.00 C ATOM 563 CD GLN A 40 -5.315 -2.088 -6.993 1.00 0.00 C ATOM 564 OE1 GLN A 40 -6.265 -1.398 -7.325 1.00 0.00 O ATOM 565 NE2 GLN A 40 -5.175 -3.369 -7.323 1.00 0.00 N ATOM 0 H GLN A 40 -2.934 -2.368 -2.753 1.00 0.00 H new ATOM 0 HA GLN A 40 -2.942 -0.245 -4.444 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -4.100 -2.762 -4.374 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -5.495 -1.706 -4.457 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -4.047 -0.469 -6.342 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -3.232 -2.018 -6.435 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -4.355 -3.889 -7.012 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -5.888 -3.831 -7.887 1.00 0.00 H new ATOM 574 N ALA A 41 -5.616 -0.085 -2.508 1.00 0.00 N ATOM 575 CA ALA A 41 -6.602 0.826 -1.953 1.00 0.00 C ATOM 576 C ALA A 41 -5.884 1.982 -1.253 1.00 0.00 C ATOM 577 O ALA A 41 -6.441 3.070 -1.115 1.00 0.00 O ATOM 578 CB ALA A 41 -7.531 0.060 -1.010 1.00 0.00 C ATOM 0 H ALA A 41 -5.737 -1.061 -2.236 1.00 0.00 H new ATOM 0 HA ALA A 41 -7.220 1.252 -2.744 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -8.271 0.744 -0.594 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -8.038 -0.731 -1.562 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -6.947 -0.379 -0.201 1.00 0.00 H new ATOM 584 N ALA A 42 -4.659 1.707 -0.831 1.00 0.00 N ATOM 585 CA ALA A 42 -3.860 2.710 -0.149 1.00 0.00 C ATOM 586 C ALA A 42 -2.857 3.314 -1.134 1.00 0.00 C ATOM 587 O ALA A 42 -1.790 3.776 -0.735 1.00 0.00 O ATOM 588 CB ALA A 42 -3.175 2.079 1.065 1.00 0.00 C ATOM 0 H ALA A 42 -4.200 0.804 -0.948 1.00 0.00 H new ATOM 0 HA ALA A 42 -4.492 3.519 0.217 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -2.575 2.832 1.577 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -3.931 1.691 1.748 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -2.530 1.264 0.736 1.00 0.00 H new ATOM 594 N HIS A 43 -3.237 3.291 -2.404 1.00 0.00 N ATOM 595 CA HIS A 43 -2.385 3.831 -3.449 1.00 0.00 C ATOM 596 C HIS A 43 -0.998 3.192 -3.362 1.00 0.00 C ATOM 597 O HIS A 43 -0.014 3.767 -3.826 1.00 0.00 O ATOM 598 CB HIS A 43 -2.339 5.358 -3.379 1.00 0.00 C ATOM 599 CG HIS A 43 -3.438 5.968 -2.541 1.00 0.00 C ATOM 600 ND1 HIS A 43 -3.211 6.517 -1.291 1.00 0.00 N ATOM 601 CD2 HIS A 43 -4.772 6.109 -2.787 1.00 0.00 C ATOM 602 CE1 HIS A 43 -4.363 6.965 -0.815 1.00 0.00 C ATOM 603 NE2 HIS A 43 -5.330 6.710 -1.744 1.00 0.00 N ATOM 0 H HIS A 43 -4.123 2.907 -2.732 1.00 0.00 H new ATOM 0 HA HIS A 43 -2.801 3.583 -4.425 1.00 0.00 H new ATOM 0 HB2 HIS A 43 -1.375 5.664 -2.974 1.00 0.00 H new ATOM 0 HB3 HIS A 43 -2.402 5.760 -4.390 1.00 0.00 H new ATOM 0 HD2 HIS A 43 -5.287 5.786 -3.680 1.00 0.00 H new ATOM 0 HE1 HIS A 43 -4.511 7.447 0.140 1.00 0.00 H new ATOM 0 HE2 HIS A 43 -6.319 6.943 -1.652 1.00 0.00 H new ATOM 611 N TRP A 44 -0.962 2.010 -2.764 1.00 0.00 N ATOM 612 CA TRP A 44 0.288 1.286 -2.609 1.00 0.00 C ATOM 613 C TRP A 44 1.155 2.049 -1.605 1.00 0.00 C ATOM 614 O TRP A 44 2.382 1.975 -1.656 1.00 0.00 O ATOM 615 CB TRP A 44 0.976 1.085 -3.961 1.00 0.00 C ATOM 616 CG TRP A 44 0.149 0.282 -4.967 1.00 0.00 C ATOM 617 CD1 TRP A 44 -0.854 0.715 -5.744 1.00 0.00 C ATOM 618 CD2 TRP A 44 0.294 -1.121 -5.274 1.00 0.00 C ATOM 619 NE1 TRP A 44 -1.363 -0.302 -6.526 1.00 0.00 N ATOM 620 CE2 TRP A 44 -0.642 -1.453 -6.231 1.00 0.00 C ATOM 621 CE3 TRP A 44 1.188 -2.077 -4.760 1.00 0.00 C ATOM 622 CZ2 TRP A 44 -0.776 -2.744 -6.758 1.00 0.00 C ATOM 623 CZ3 TRP A 44 1.042 -3.362 -5.296 1.00 0.00 C ATOM 624 CH2 TRP A 44 0.104 -3.713 -6.260 1.00 0.00 C ATOM 0 H TRP A 44 -1.780 1.535 -2.381 1.00 0.00 H new ATOM 0 HA TRP A 44 0.108 0.283 -2.222 1.00 0.00 H new ATOM 0 HB2 TRP A 44 1.203 2.061 -4.390 1.00 0.00 H new ATOM 0 HB3 TRP A 44 1.927 0.578 -3.801 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -1.218 1.732 -5.756 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -2.127 -0.223 -7.197 1.00 0.00 H new ATOM 0 HE3 TRP A 44 1.929 -1.839 -4.011 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -1.517 -2.979 -7.507 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 1.705 -4.135 -4.935 1.00 0.00 H new ATOM 0 HH2 TRP A 44 0.054 -4.729 -6.623 1.00 0.00 H new ATOM 635 N GLN A 45 0.483 2.766 -0.716 1.00 0.00 N ATOM 636 CA GLN A 45 1.177 3.541 0.298 1.00 0.00 C ATOM 637 C GLN A 45 1.449 2.679 1.532 1.00 0.00 C ATOM 638 O GLN A 45 0.784 2.828 2.557 1.00 0.00 O ATOM 639 CB GLN A 45 0.381 4.794 0.669 1.00 0.00 C ATOM 640 CG GLN A 45 0.298 5.762 -0.514 1.00 0.00 C ATOM 641 CD GLN A 45 1.670 5.948 -1.166 1.00 0.00 C ATOM 642 OE1 GLN A 45 1.952 5.043 -2.099 1.00 0.00 O flip ATOM 643 NE2 GLN A 45 2.421 6.854 -0.844 1.00 0.00 N flip ATOM 0 H GLN A 45 -0.534 2.826 -0.677 1.00 0.00 H new ATOM 0 HA GLN A 45 2.134 3.865 -0.112 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -0.624 4.511 0.983 1.00 0.00 H new ATOM 0 HB3 GLN A 45 0.852 5.290 1.517 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -0.410 5.382 -1.250 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -0.081 6.726 -0.174 1.00 0.00 H new ATOM 0 HE21 GLN A 45 2.141 7.515 -0.119 1.00 0.00 H new ATOM 0 HE22 GLN A 45 3.328 6.951 -1.300 1.00 0.00 H new ATOM 652 N PHE A 46 2.426 1.796 1.394 1.00 0.00 N ATOM 653 CA PHE A 46 2.794 0.910 2.485 1.00 0.00 C ATOM 654 C PHE A 46 2.638 1.610 3.836 1.00 0.00 C ATOM 655 O PHE A 46 1.885 1.150 4.694 1.00 0.00 O ATOM 656 CB PHE A 46 4.265 0.539 2.283 1.00 0.00 C ATOM 657 CG PHE A 46 4.665 -0.790 2.927 1.00 0.00 C ATOM 658 CD1 PHE A 46 4.309 -1.059 4.212 1.00 0.00 C ATOM 659 CD2 PHE A 46 5.377 -1.704 2.214 1.00 0.00 C ATOM 660 CE1 PHE A 46 4.680 -2.292 4.809 1.00 0.00 C ATOM 661 CE2 PHE A 46 5.749 -2.938 2.811 1.00 0.00 C ATOM 662 CZ PHE A 46 5.392 -3.206 4.095 1.00 0.00 C ATOM 0 H PHE A 46 2.975 1.675 0.543 1.00 0.00 H new ATOM 0 HA PHE A 46 2.149 0.031 2.485 1.00 0.00 H new ATOM 0 HB2 PHE A 46 4.474 0.491 1.214 1.00 0.00 H new ATOM 0 HB3 PHE A 46 4.889 1.333 2.694 1.00 0.00 H new ATOM 0 HD1 PHE A 46 3.744 -0.334 4.778 1.00 0.00 H new ATOM 0 HD2 PHE A 46 5.660 -1.491 1.194 1.00 0.00 H new ATOM 0 HE1 PHE A 46 4.397 -2.505 5.829 1.00 0.00 H new ATOM 0 HE2 PHE A 46 6.315 -3.663 2.245 1.00 0.00 H new ATOM 0 HZ PHE A 46 5.674 -4.145 4.549 1.00 0.00 H new ATOM 672 N GLU A 47 3.361 2.710 3.984 1.00 0.00 N ATOM 673 CA GLU A 47 3.312 3.478 5.217 1.00 0.00 C ATOM 674 C GLU A 47 1.863 3.648 5.679 1.00 0.00 C ATOM 675 O GLU A 47 1.498 3.201 6.765 1.00 0.00 O ATOM 676 CB GLU A 47 3.995 4.836 5.044 1.00 0.00 C ATOM 677 CG GLU A 47 5.500 4.729 5.297 1.00 0.00 C ATOM 678 CD GLU A 47 6.148 6.114 5.343 1.00 0.00 C ATOM 679 OE1 GLU A 47 6.528 6.599 4.255 1.00 0.00 O ATOM 680 OE2 GLU A 47 6.250 6.656 6.464 1.00 0.00 O ATOM 0 H GLU A 47 3.984 3.088 3.271 1.00 0.00 H new ATOM 0 HA GLU A 47 3.856 2.930 5.986 1.00 0.00 H new ATOM 0 HB2 GLU A 47 3.818 5.210 4.036 1.00 0.00 H new ATOM 0 HB3 GLU A 47 3.557 5.558 5.733 1.00 0.00 H new ATOM 0 HG2 GLU A 47 5.678 4.209 6.238 1.00 0.00 H new ATOM 0 HG3 GLU A 47 5.963 4.133 4.511 1.00 0.00 H new ATOM 687 N THR A 48 1.077 4.294 4.831 1.00 0.00 N ATOM 688 CA THR A 48 -0.324 4.528 5.139 1.00 0.00 C ATOM 689 C THR A 48 -1.063 3.199 5.305 1.00 0.00 C ATOM 690 O THR A 48 -1.676 2.951 6.342 1.00 0.00 O ATOM 691 CB THR A 48 -0.908 5.415 4.038 1.00 0.00 C ATOM 692 OG1 THR A 48 -0.437 6.722 4.357 1.00 0.00 O ATOM 693 CG2 THR A 48 -2.431 5.536 4.129 1.00 0.00 C ATOM 0 H THR A 48 1.383 4.663 3.931 1.00 0.00 H new ATOM 0 HA THR A 48 -0.438 5.048 6.090 1.00 0.00 H new ATOM 0 HB THR A 48 -0.633 5.011 3.064 1.00 0.00 H new ATOM 0 HG1 THR A 48 -0.768 7.361 3.691 1.00 0.00 H new ATOM 0 HG21 THR A 48 -2.794 6.176 3.325 1.00 0.00 H new ATOM 0 HG22 THR A 48 -2.881 4.547 4.037 1.00 0.00 H new ATOM 0 HG23 THR A 48 -2.705 5.971 5.090 1.00 0.00 H new ATOM 701 N ALA A 49 -0.981 2.380 4.267 1.00 0.00 N ATOM 702 CA ALA A 49 -1.634 1.082 4.284 1.00 0.00 C ATOM 703 C ALA A 49 -1.375 0.404 5.631 1.00 0.00 C ATOM 704 O ALA A 49 -2.314 0.035 6.335 1.00 0.00 O ATOM 705 CB ALA A 49 -1.138 0.244 3.104 1.00 0.00 C ATOM 0 H ALA A 49 -0.472 2.590 3.408 1.00 0.00 H new ATOM 0 HA ALA A 49 -2.713 1.194 4.173 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -1.628 -0.729 3.117 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -1.372 0.755 2.170 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -0.059 0.108 3.182 1.00 0.00 H new ATOM 711 N LEU A 50 -0.097 0.259 5.948 1.00 0.00 N ATOM 712 CA LEU A 50 0.297 -0.369 7.198 1.00 0.00 C ATOM 713 C LEU A 50 -0.274 0.433 8.369 1.00 0.00 C ATOM 714 O LEU A 50 -0.957 -0.120 9.229 1.00 0.00 O ATOM 715 CB LEU A 50 1.817 -0.543 7.254 1.00 0.00 C ATOM 716 CG LEU A 50 2.324 -1.769 8.016 1.00 0.00 C ATOM 717 CD1 LEU A 50 1.950 -3.061 7.286 1.00 0.00 C ATOM 718 CD2 LEU A 50 3.829 -1.671 8.273 1.00 0.00 C ATOM 0 H LEU A 50 0.679 0.565 5.361 1.00 0.00 H new ATOM 0 HA LEU A 50 -0.119 -1.374 7.267 1.00 0.00 H new ATOM 0 HB2 LEU A 50 2.195 -0.593 6.233 1.00 0.00 H new ATOM 0 HB3 LEU A 50 2.248 0.348 7.711 1.00 0.00 H new ATOM 0 HG LEU A 50 1.832 -1.794 8.989 1.00 0.00 H new ATOM 0 HD11 LEU A 50 2.322 -3.917 7.848 1.00 0.00 H new ATOM 0 HD12 LEU A 50 0.866 -3.128 7.198 1.00 0.00 H new ATOM 0 HD13 LEU A 50 2.396 -3.059 6.291 1.00 0.00 H new ATOM 0 HD21 LEU A 50 4.164 -2.555 8.816 1.00 0.00 H new ATOM 0 HD22 LEU A 50 4.357 -1.608 7.322 1.00 0.00 H new ATOM 0 HD23 LEU A 50 4.040 -0.780 8.865 1.00 0.00 H new ATOM 730 N SER A 51 0.028 1.723 8.364 1.00 0.00 N ATOM 731 CA SER A 51 -0.447 2.606 9.415 1.00 0.00 C ATOM 732 C SER A 51 -1.944 2.390 9.644 1.00 0.00 C ATOM 733 O SER A 51 -2.397 2.321 10.786 1.00 0.00 O ATOM 734 CB SER A 51 -0.169 4.071 9.071 1.00 0.00 C ATOM 735 OG SER A 51 -0.844 4.964 9.953 1.00 0.00 O ATOM 0 H SER A 51 0.596 2.178 7.649 1.00 0.00 H new ATOM 0 HA SER A 51 0.092 2.367 10.332 1.00 0.00 H new ATOM 0 HB2 SER A 51 0.904 4.257 9.118 1.00 0.00 H new ATOM 0 HB3 SER A 51 -0.482 4.268 8.046 1.00 0.00 H new ATOM 0 HG SER A 51 -0.640 5.889 9.701 1.00 0.00 H new ATOM 741 N THR A 52 -2.671 2.289 8.541 1.00 0.00 N ATOM 742 CA THR A 52 -4.107 2.081 8.607 1.00 0.00 C ATOM 743 C THR A 52 -4.420 0.680 9.136 1.00 0.00 C ATOM 744 O THR A 52 -4.951 0.532 10.235 1.00 0.00 O ATOM 745 CB THR A 52 -4.688 2.350 7.218 1.00 0.00 C ATOM 746 OG1 THR A 52 -4.565 3.761 7.057 1.00 0.00 O ATOM 747 CG2 THR A 52 -6.196 2.098 7.155 1.00 0.00 C ATOM 0 H THR A 52 -2.292 2.347 7.596 1.00 0.00 H new ATOM 0 HA THR A 52 -4.574 2.771 9.310 1.00 0.00 H new ATOM 0 HB THR A 52 -4.184 1.719 6.486 1.00 0.00 H new ATOM 0 HG1 THR A 52 -3.644 3.982 6.804 1.00 0.00 H new ATOM 0 HG21 THR A 52 -6.558 2.304 6.148 1.00 0.00 H new ATOM 0 HG22 THR A 52 -6.402 1.058 7.409 1.00 0.00 H new ATOM 0 HG23 THR A 52 -6.704 2.752 7.863 1.00 0.00 H new ATOM 755 N PHE A 53 -4.077 -0.313 8.328 1.00 0.00 N ATOM 756 CA PHE A 53 -4.314 -1.697 8.701 1.00 0.00 C ATOM 757 C PHE A 53 -4.073 -1.911 10.197 1.00 0.00 C ATOM 758 O PHE A 53 -4.910 -2.491 10.887 1.00 0.00 O ATOM 759 CB PHE A 53 -3.321 -2.550 7.909 1.00 0.00 C ATOM 760 CG PHE A 53 -3.026 -3.911 8.543 1.00 0.00 C ATOM 761 CD1 PHE A 53 -2.022 -4.034 9.452 1.00 0.00 C ATOM 762 CD2 PHE A 53 -3.768 -4.997 8.197 1.00 0.00 C ATOM 763 CE1 PHE A 53 -1.748 -5.297 10.040 1.00 0.00 C ATOM 764 CE2 PHE A 53 -3.494 -6.260 8.785 1.00 0.00 C ATOM 765 CZ PHE A 53 -2.490 -6.384 9.695 1.00 0.00 C ATOM 0 H PHE A 53 -3.637 -0.186 7.417 1.00 0.00 H new ATOM 0 HA PHE A 53 -5.347 -1.969 8.485 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -3.713 -2.706 6.904 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -2.386 -1.999 7.805 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -1.433 -3.171 9.727 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -4.565 -4.899 7.475 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -0.950 -5.395 10.761 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -4.083 -7.123 8.510 1.00 0.00 H new ATOM 0 HZ PHE A 53 -2.282 -7.344 10.143 1.00 0.00 H new ATOM 775 N PHE A 54 -2.926 -1.431 10.653 1.00 0.00 N ATOM 776 CA PHE A 54 -2.565 -1.563 12.054 1.00 0.00 C ATOM 777 C PHE A 54 -3.513 -0.756 12.944 1.00 0.00 C ATOM 778 O PHE A 54 -4.013 -1.265 13.946 1.00 0.00 O ATOM 779 CB PHE A 54 -1.147 -1.006 12.205 1.00 0.00 C ATOM 780 CG PHE A 54 -0.050 -2.069 12.121 1.00 0.00 C ATOM 781 CD1 PHE A 54 0.477 -2.409 10.914 1.00 0.00 C ATOM 782 CD2 PHE A 54 0.400 -2.673 13.254 1.00 0.00 C ATOM 783 CE1 PHE A 54 1.496 -3.395 10.836 1.00 0.00 C ATOM 784 CE2 PHE A 54 1.419 -3.659 13.176 1.00 0.00 C ATOM 785 CZ PHE A 54 1.945 -3.999 11.969 1.00 0.00 C ATOM 0 H PHE A 54 -2.235 -0.950 10.077 1.00 0.00 H new ATOM 0 HA PHE A 54 -2.627 -2.608 12.357 1.00 0.00 H new ATOM 0 HB2 PHE A 54 -0.976 -0.260 11.429 1.00 0.00 H new ATOM 0 HB3 PHE A 54 -1.069 -0.493 13.164 1.00 0.00 H new ATOM 0 HD1 PHE A 54 0.120 -1.929 10.015 1.00 0.00 H new ATOM 0 HD2 PHE A 54 -0.018 -2.403 14.213 1.00 0.00 H new ATOM 0 HE1 PHE A 54 1.914 -3.665 9.878 1.00 0.00 H new ATOM 0 HE2 PHE A 54 1.776 -4.139 14.075 1.00 0.00 H new ATOM 0 HZ PHE A 54 2.720 -4.749 11.910 1.00 0.00 H new