USER MOD reduce.3.24.130724 H: found=0, std=0, add=492, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 491 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 10 HIS : no HD1:sc= -0.469 K(o=-0.47,f=-2.8!) USER MOD Single : A 19 LYS NZ :NH3+ -156:sc= -0.0534 (180deg=-0.352) USER MOD Single : A 20 LYS NZ :NH3+ -135:sc= -2.46 (180deg=-5.2!) USER MOD Single : A 22 LYS NZ :NH3+ 161:sc= -0.0587 (180deg=-0.732) USER MOD Single : A 24 SER OG : rot 180:sc= -0.758 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot -64:sc= 0.0184! USER MOD Single : A 31 GLN :FLIP amide:sc= -0.0221 F(o=-1.1,f=-0.022) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot 180:sc= -0.288 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 ASN :FLIP amide:sc= -0.494 F(o=-1.2,f=-0.49) USER MOD Single : A 46 HIS :FLIP no HD1:sc= -1.17 F(o=-2.3,f=-1.2) USER MOD Single : A 49 LYS NZ :NH3+ -166:sc= 0 (180deg=-0.0582) USER MOD Single : A 52 GLN : amide:sc= -1.54 K(o=-1.5,f=-3.3) USER MOD Single : A 56 ASN : amide:sc= -0.0362 X(o=-0.036,f=0) USER MOD Single : A 60 THR OG1 : rot 180:sc= -0.0506 USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 110 N ASP A 8 10.952 3.094 -0.761 1.00 0.00 N ATOM 111 CA ASP A 8 9.828 2.473 -1.513 1.00 0.00 C ATOM 112 C ASP A 8 9.035 3.494 -2.328 1.00 0.00 C ATOM 113 O ASP A 8 9.441 4.620 -2.544 1.00 0.00 O ATOM 114 CB ASP A 8 8.872 1.825 -0.512 1.00 0.00 C ATOM 115 CG ASP A 8 9.659 0.895 0.412 1.00 0.00 C ATOM 116 OD1 ASP A 8 10.418 0.088 -0.096 1.00 0.00 O ATOM 117 OD2 ASP A 8 9.489 1.007 1.615 1.00 0.00 O ATOM 0 HA ASP A 8 10.256 1.745 -2.203 1.00 0.00 H new ATOM 0 HB2 ASP A 8 8.365 2.593 0.072 1.00 0.00 H new ATOM 0 HB3 ASP A 8 8.101 1.264 -1.040 1.00 0.00 H new ATOM 122 N TRP A 9 7.877 3.073 -2.755 1.00 0.00 N ATOM 123 CA TRP A 9 6.961 3.929 -3.556 1.00 0.00 C ATOM 124 C TRP A 9 6.432 5.051 -2.661 1.00 0.00 C ATOM 125 O TRP A 9 5.685 4.802 -1.738 1.00 0.00 O ATOM 126 CB TRP A 9 5.767 3.064 -3.996 1.00 0.00 C ATOM 127 CG TRP A 9 6.189 1.993 -4.967 1.00 0.00 C ATOM 128 CD1 TRP A 9 7.234 1.134 -4.812 1.00 0.00 C ATOM 129 CD2 TRP A 9 5.519 1.589 -6.196 1.00 0.00 C ATOM 130 NE1 TRP A 9 7.289 0.289 -5.907 1.00 0.00 N ATOM 131 CE2 TRP A 9 6.244 0.514 -6.780 1.00 0.00 C ATOM 132 CE3 TRP A 9 4.372 2.065 -6.868 1.00 0.00 C ATOM 133 CZ2 TRP A 9 5.838 -0.071 -7.991 1.00 0.00 C ATOM 134 CZ3 TRP A 9 3.958 1.475 -8.082 1.00 0.00 C ATOM 135 CH2 TRP A 9 4.691 0.410 -8.641 1.00 0.00 C ATOM 0 H TRP A 9 7.517 2.136 -2.574 1.00 0.00 H new ATOM 0 HA TRP A 9 7.482 4.345 -4.418 1.00 0.00 H new ATOM 0 HB2 TRP A 9 5.308 2.603 -3.121 1.00 0.00 H new ATOM 0 HB3 TRP A 9 5.009 3.697 -4.457 1.00 0.00 H new ATOM 0 HD1 TRP A 9 7.911 1.115 -3.971 1.00 0.00 H new ATOM 0 HE1 TRP A 9 8.014 -0.414 -6.051 1.00 0.00 H new ATOM 0 HE3 TRP A 9 3.808 2.886 -6.451 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 6.404 -0.885 -8.419 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 3.075 1.842 -8.584 1.00 0.00 H new ATOM 0 HH2 TRP A 9 4.370 -0.037 -9.570 1.00 0.00 H new ATOM 146 N HIS A 10 6.791 6.283 -2.921 1.00 0.00 N ATOM 147 CA HIS A 10 6.276 7.399 -2.066 1.00 0.00 C ATOM 148 C HIS A 10 4.769 7.212 -1.850 1.00 0.00 C ATOM 149 O HIS A 10 4.124 6.463 -2.557 1.00 0.00 O ATOM 150 CB HIS A 10 6.519 8.744 -2.756 1.00 0.00 C ATOM 151 CG HIS A 10 7.998 8.979 -2.917 1.00 0.00 C ATOM 152 ND1 HIS A 10 8.930 7.961 -2.795 1.00 0.00 N ATOM 153 CD2 HIS A 10 8.717 10.117 -3.189 1.00 0.00 C ATOM 154 CE1 HIS A 10 10.148 8.503 -2.990 1.00 0.00 C ATOM 155 NE2 HIS A 10 10.073 9.813 -3.235 1.00 0.00 N ATOM 0 H HIS A 10 7.412 6.564 -3.680 1.00 0.00 H new ATOM 0 HA HIS A 10 6.797 7.387 -1.109 1.00 0.00 H new ATOM 0 HB2 HIS A 10 6.032 8.755 -3.731 1.00 0.00 H new ATOM 0 HB3 HIS A 10 6.076 9.549 -2.169 1.00 0.00 H new ATOM 0 HD2 HIS A 10 8.294 11.098 -3.344 1.00 0.00 H new ATOM 0 HE1 HIS A 10 11.072 7.946 -2.953 1.00 0.00 H new ATOM 0 HE2 HIS A 10 10.845 10.454 -3.417 1.00 0.00 H new ATOM 163 N ARG A 11 4.204 7.872 -0.879 1.00 0.00 N ATOM 164 CA ARG A 11 2.741 7.710 -0.630 1.00 0.00 C ATOM 165 C ARG A 11 1.964 8.007 -1.916 1.00 0.00 C ATOM 166 O ARG A 11 0.975 7.365 -2.218 1.00 0.00 O ATOM 167 CB ARG A 11 2.293 8.674 0.473 1.00 0.00 C ATOM 168 CG ARG A 11 2.929 10.047 0.252 1.00 0.00 C ATOM 169 CD ARG A 11 2.397 11.017 1.306 1.00 0.00 C ATOM 170 NE ARG A 11 3.176 12.287 1.253 1.00 0.00 N ATOM 171 CZ ARG A 11 2.736 13.349 1.871 1.00 0.00 C ATOM 172 NH1 ARG A 11 1.624 13.293 2.553 1.00 0.00 N ATOM 173 NH2 ARG A 11 3.411 14.467 1.810 1.00 0.00 N ATOM 0 H ARG A 11 4.686 8.513 -0.249 1.00 0.00 H new ATOM 0 HA ARG A 11 2.543 6.685 -0.315 1.00 0.00 H new ATOM 0 HB2 ARG A 11 1.207 8.762 0.472 1.00 0.00 H new ATOM 0 HB3 ARG A 11 2.580 8.283 1.449 1.00 0.00 H new ATOM 0 HG2 ARG A 11 4.014 9.975 0.321 1.00 0.00 H new ATOM 0 HG3 ARG A 11 2.697 10.413 -0.748 1.00 0.00 H new ATOM 0 HD2 ARG A 11 1.340 11.219 1.129 1.00 0.00 H new ATOM 0 HD3 ARG A 11 2.475 10.571 2.298 1.00 0.00 H new ATOM 0 HE ARG A 11 4.053 12.326 0.734 1.00 0.00 H new ATOM 0 HH11 ARG A 11 1.100 12.420 2.603 1.00 0.00 H new ATOM 0 HH12 ARG A 11 1.280 14.123 3.036 1.00 0.00 H new ATOM 0 HH21 ARG A 11 4.281 14.509 1.280 1.00 0.00 H new ATOM 0 HH22 ARG A 11 3.067 15.297 2.293 1.00 0.00 H new ATOM 187 N ALA A 12 2.402 8.979 -2.671 1.00 0.00 N ATOM 188 CA ALA A 12 1.689 9.323 -3.936 1.00 0.00 C ATOM 189 C ALA A 12 2.076 8.328 -5.031 1.00 0.00 C ATOM 190 O ALA A 12 1.330 8.098 -5.960 1.00 0.00 O ATOM 191 CB ALA A 12 2.070 10.738 -4.372 1.00 0.00 C ATOM 0 H ALA A 12 3.222 9.550 -2.467 1.00 0.00 H new ATOM 0 HA ALA A 12 0.613 9.274 -3.768 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.548 10.987 -5.296 1.00 0.00 H new ATOM 0 HB2 ALA A 12 1.788 11.447 -3.594 1.00 0.00 H new ATOM 0 HB3 ALA A 12 3.146 10.790 -4.538 1.00 0.00 H new ATOM 197 N ASP A 13 3.227 7.726 -4.930 1.00 0.00 N ATOM 198 CA ASP A 13 3.625 6.738 -5.969 1.00 0.00 C ATOM 199 C ASP A 13 2.722 5.521 -5.823 1.00 0.00 C ATOM 200 O ASP A 13 2.474 4.796 -6.765 1.00 0.00 O ATOM 201 CB ASP A 13 5.086 6.336 -5.774 1.00 0.00 C ATOM 202 CG ASP A 13 5.988 7.546 -6.027 1.00 0.00 C ATOM 203 OD1 ASP A 13 5.455 8.608 -6.304 1.00 0.00 O ATOM 204 OD2 ASP A 13 7.194 7.392 -5.938 1.00 0.00 O ATOM 0 H ASP A 13 3.903 7.873 -4.181 1.00 0.00 H new ATOM 0 HA ASP A 13 3.522 7.169 -6.965 1.00 0.00 H new ATOM 0 HB2 ASP A 13 5.239 5.961 -4.762 1.00 0.00 H new ATOM 0 HB3 ASP A 13 5.346 5.527 -6.457 1.00 0.00 H new ATOM 209 N VAL A 14 2.205 5.315 -4.644 1.00 0.00 N ATOM 210 CA VAL A 14 1.291 4.166 -4.418 1.00 0.00 C ATOM 211 C VAL A 14 -0.118 4.558 -4.888 1.00 0.00 C ATOM 212 O VAL A 14 -0.718 3.874 -5.693 1.00 0.00 O ATOM 213 CB VAL A 14 1.280 3.810 -2.924 1.00 0.00 C ATOM 214 CG1 VAL A 14 0.160 2.804 -2.633 1.00 0.00 C ATOM 215 CG2 VAL A 14 2.632 3.200 -2.533 1.00 0.00 C ATOM 0 H VAL A 14 2.378 5.897 -3.825 1.00 0.00 H new ATOM 0 HA VAL A 14 1.629 3.295 -4.980 1.00 0.00 H new ATOM 0 HB VAL A 14 1.106 4.715 -2.342 1.00 0.00 H new ATOM 0 HG11 VAL A 14 0.159 2.557 -1.571 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -0.801 3.241 -2.904 1.00 0.00 H new ATOM 0 HG13 VAL A 14 0.324 1.898 -3.216 1.00 0.00 H new ATOM 0 HG21 VAL A 14 2.624 2.947 -1.473 1.00 0.00 H new ATOM 0 HG22 VAL A 14 2.808 2.298 -3.120 1.00 0.00 H new ATOM 0 HG23 VAL A 14 3.426 3.920 -2.728 1.00 0.00 H new ATOM 225 N ILE A 15 -0.651 5.662 -4.410 1.00 0.00 N ATOM 226 CA ILE A 15 -2.019 6.072 -4.856 1.00 0.00 C ATOM 227 C ILE A 15 -1.974 6.431 -6.348 1.00 0.00 C ATOM 228 O ILE A 15 -2.750 5.938 -7.135 1.00 0.00 O ATOM 229 CB ILE A 15 -2.549 7.318 -4.087 1.00 0.00 C ATOM 230 CG1 ILE A 15 -2.209 7.334 -2.558 1.00 0.00 C ATOM 231 CG2 ILE A 15 -4.073 7.380 -4.265 1.00 0.00 C ATOM 232 CD1 ILE A 15 -1.876 5.947 -1.986 1.00 0.00 C ATOM 0 H ILE A 15 -0.203 6.287 -3.740 1.00 0.00 H new ATOM 0 HA ILE A 15 -2.685 5.233 -4.657 1.00 0.00 H new ATOM 0 HB ILE A 15 -2.045 8.186 -4.511 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -1.362 8.000 -2.390 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -3.055 7.750 -2.011 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -4.466 8.247 -3.734 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -4.312 7.465 -5.325 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -4.524 6.473 -3.863 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -1.651 6.036 -0.923 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -2.730 5.283 -2.122 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -1.011 5.537 -2.507 1.00 0.00 H new ATOM 244 N ALA A 16 -1.090 7.312 -6.731 1.00 0.00 N ATOM 245 CA ALA A 16 -1.013 7.721 -8.164 1.00 0.00 C ATOM 246 C ALA A 16 -0.868 6.487 -9.050 1.00 0.00 C ATOM 247 O ALA A 16 -1.466 6.393 -10.098 1.00 0.00 O ATOM 248 CB ALA A 16 0.191 8.639 -8.378 1.00 0.00 C ATOM 0 H ALA A 16 -0.417 7.767 -6.114 1.00 0.00 H new ATOM 0 HA ALA A 16 -1.928 8.252 -8.428 1.00 0.00 H new ATOM 0 HB1 ALA A 16 0.242 8.934 -9.426 1.00 0.00 H new ATOM 0 HB2 ALA A 16 0.086 9.528 -7.755 1.00 0.00 H new ATOM 0 HB3 ALA A 16 1.104 8.111 -8.105 1.00 0.00 H new ATOM 254 N GLY A 17 -0.074 5.545 -8.640 1.00 0.00 N ATOM 255 CA GLY A 17 0.117 4.323 -9.467 1.00 0.00 C ATOM 256 C GLY A 17 -1.170 3.495 -9.483 1.00 0.00 C ATOM 257 O GLY A 17 -1.602 3.019 -10.511 1.00 0.00 O ATOM 0 H GLY A 17 0.453 5.566 -7.767 1.00 0.00 H new ATOM 0 HA2 GLY A 17 0.392 4.602 -10.484 1.00 0.00 H new ATOM 0 HA3 GLY A 17 0.937 3.727 -9.066 1.00 0.00 H new ATOM 261 N LEU A 18 -1.772 3.309 -8.346 1.00 0.00 N ATOM 262 CA LEU A 18 -3.026 2.502 -8.278 1.00 0.00 C ATOM 263 C LEU A 18 -4.188 3.253 -8.944 1.00 0.00 C ATOM 264 O LEU A 18 -4.833 2.749 -9.841 1.00 0.00 O ATOM 265 CB LEU A 18 -3.355 2.250 -6.802 1.00 0.00 C ATOM 266 CG LEU A 18 -2.401 1.187 -6.223 1.00 0.00 C ATOM 267 CD1 LEU A 18 -2.353 1.310 -4.700 1.00 0.00 C ATOM 268 CD2 LEU A 18 -2.888 -0.227 -6.578 1.00 0.00 C ATOM 0 H LEU A 18 -1.450 3.682 -7.453 1.00 0.00 H new ATOM 0 HA LEU A 18 -2.883 1.559 -8.805 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -3.265 3.178 -6.237 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -4.388 1.916 -6.703 1.00 0.00 H new ATOM 0 HG LEU A 18 -1.411 1.351 -6.649 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -1.677 0.556 -4.295 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.995 2.303 -4.426 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -3.352 1.159 -4.291 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -2.202 -0.964 -6.161 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -3.884 -0.383 -6.164 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.924 -0.338 -7.662 1.00 0.00 H new ATOM 280 N LYS A 19 -4.464 4.444 -8.497 1.00 0.00 N ATOM 281 CA LYS A 19 -5.593 5.234 -9.073 1.00 0.00 C ATOM 282 C LYS A 19 -5.410 5.426 -10.584 1.00 0.00 C ATOM 283 O LYS A 19 -6.347 5.741 -11.291 1.00 0.00 O ATOM 284 CB LYS A 19 -5.642 6.603 -8.383 1.00 0.00 C ATOM 285 CG LYS A 19 -6.755 7.466 -8.995 1.00 0.00 C ATOM 286 CD LYS A 19 -6.913 8.779 -8.198 1.00 0.00 C ATOM 287 CE LYS A 19 -7.871 8.576 -7.018 1.00 0.00 C ATOM 288 NZ LYS A 19 -9.266 8.429 -7.525 1.00 0.00 N ATOM 0 H LYS A 19 -3.952 4.912 -7.749 1.00 0.00 H new ATOM 0 HA LYS A 19 -6.525 4.694 -8.908 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -5.818 6.474 -7.315 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -4.681 7.107 -8.489 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -6.520 7.690 -10.036 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -7.695 6.915 -8.992 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -5.941 9.109 -7.833 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -7.292 9.565 -8.851 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -7.584 7.690 -6.452 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -7.809 9.424 -6.336 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -9.937 8.695 -6.777 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -9.403 9.048 -8.349 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -9.432 7.441 -7.803 1.00 0.00 H new ATOM 302 N LYS A 20 -4.225 5.244 -11.095 1.00 0.00 N ATOM 303 CA LYS A 20 -4.034 5.428 -12.561 1.00 0.00 C ATOM 304 C LYS A 20 -4.978 4.489 -13.294 1.00 0.00 C ATOM 305 O LYS A 20 -5.435 4.774 -14.382 1.00 0.00 O ATOM 306 CB LYS A 20 -2.569 5.145 -12.952 1.00 0.00 C ATOM 307 CG LYS A 20 -1.695 6.422 -12.794 1.00 0.00 C ATOM 308 CD LYS A 20 -1.401 7.062 -14.164 1.00 0.00 C ATOM 309 CE LYS A 20 -2.679 7.661 -14.758 1.00 0.00 C ATOM 310 NZ LYS A 20 -3.508 6.581 -15.367 1.00 0.00 N ATOM 0 H LYS A 20 -3.391 4.980 -10.571 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.257 6.458 -12.838 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.169 4.347 -12.327 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.525 4.795 -13.983 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.208 7.141 -12.155 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.758 6.167 -12.299 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.644 7.839 -14.055 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.993 6.313 -14.843 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -3.247 8.173 -13.981 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.426 8.406 -15.512 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -3.852 6.891 -16.298 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.932 5.723 -15.479 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -4.319 6.375 -14.749 1.00 0.00 H new ATOM 324 N ARG A 21 -5.313 3.393 -12.682 1.00 0.00 N ATOM 325 CA ARG A 21 -6.274 2.460 -13.311 1.00 0.00 C ATOM 326 C ARG A 21 -7.634 2.844 -12.753 1.00 0.00 C ATOM 327 O ARG A 21 -8.236 3.804 -13.188 1.00 0.00 O ATOM 328 CB ARG A 21 -5.927 1.018 -12.922 1.00 0.00 C ATOM 329 CG ARG A 21 -4.720 0.544 -13.738 1.00 0.00 C ATOM 330 CD ARG A 21 -4.201 -0.783 -13.176 1.00 0.00 C ATOM 331 NE ARG A 21 -3.259 -1.403 -14.151 1.00 0.00 N ATOM 332 CZ ARG A 21 -2.444 -2.345 -13.762 1.00 0.00 C ATOM 333 NH1 ARG A 21 -2.432 -2.724 -12.513 1.00 0.00 N ATOM 334 NH2 ARG A 21 -1.635 -2.904 -14.620 1.00 0.00 N ATOM 0 H ARG A 21 -4.960 3.104 -11.770 1.00 0.00 H new ATOM 0 HA ARG A 21 -6.254 2.519 -14.399 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -5.704 0.961 -11.857 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -6.781 0.366 -13.104 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -5.002 0.421 -14.784 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -3.931 1.296 -13.707 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -3.697 -0.615 -12.224 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -5.034 -1.458 -12.980 1.00 0.00 H new ATOM 0 HE ARG A 21 -3.252 -1.091 -15.122 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -3.060 -2.284 -11.840 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -1.795 -3.460 -12.210 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -1.640 -2.605 -15.595 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -0.998 -3.640 -14.316 1.00 0.00 H new ATOM 348 N LYS A 22 -8.101 2.140 -11.767 1.00 0.00 N ATOM 349 CA LYS A 22 -9.404 2.504 -11.132 1.00 0.00 C ATOM 350 C LYS A 22 -9.390 1.987 -9.682 1.00 0.00 C ATOM 351 O LYS A 22 -10.115 1.074 -9.334 1.00 0.00 O ATOM 352 CB LYS A 22 -10.585 1.880 -11.928 1.00 0.00 C ATOM 353 CG LYS A 22 -11.266 2.936 -12.818 1.00 0.00 C ATOM 354 CD LYS A 22 -12.247 3.771 -11.987 1.00 0.00 C ATOM 355 CE LYS A 22 -12.779 4.930 -12.833 1.00 0.00 C ATOM 356 NZ LYS A 22 -13.099 4.439 -14.203 1.00 0.00 N ATOM 0 H LYS A 22 -7.639 1.323 -11.367 1.00 0.00 H new ATOM 0 HA LYS A 22 -9.538 3.586 -11.138 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -10.219 1.059 -12.545 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -11.313 1.458 -11.235 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -10.514 3.585 -13.267 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -11.795 2.447 -13.636 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -13.073 3.147 -11.646 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -11.750 4.156 -11.097 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -13.670 5.354 -12.370 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -12.037 5.727 -12.885 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -13.742 5.109 -14.671 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -12.222 4.358 -14.756 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -13.556 3.507 -14.140 1.00 0.00 H new ATOM 370 N LEU A 23 -8.561 2.546 -8.833 1.00 0.00 N ATOM 371 CA LEU A 23 -8.499 2.060 -7.412 1.00 0.00 C ATOM 372 C LEU A 23 -8.348 3.236 -6.441 1.00 0.00 C ATOM 373 O LEU A 23 -7.797 4.269 -6.767 1.00 0.00 O ATOM 374 CB LEU A 23 -7.285 1.142 -7.240 1.00 0.00 C ATOM 375 CG LEU A 23 -7.509 -0.222 -7.904 1.00 0.00 C ATOM 376 CD1 LEU A 23 -6.214 -1.024 -7.777 1.00 0.00 C ATOM 377 CD2 LEU A 23 -8.656 -0.983 -7.209 1.00 0.00 C ATOM 0 H LEU A 23 -7.927 3.313 -9.058 1.00 0.00 H new ATOM 0 HA LEU A 23 -9.424 1.525 -7.195 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -6.405 1.617 -7.672 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -7.082 1.001 -6.178 1.00 0.00 H new ATOM 0 HG LEU A 23 -7.779 -0.083 -8.951 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -6.344 -2.001 -8.242 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -5.405 -0.490 -8.275 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -5.968 -1.153 -6.723 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -8.799 -1.948 -7.695 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -8.406 -1.139 -6.160 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -9.575 -0.401 -7.281 1.00 0.00 H new ATOM 389 N SER A 24 -8.820 3.055 -5.237 1.00 0.00 N ATOM 390 CA SER A 24 -8.703 4.115 -4.194 1.00 0.00 C ATOM 391 C SER A 24 -8.635 3.433 -2.824 1.00 0.00 C ATOM 392 O SER A 24 -9.401 2.533 -2.546 1.00 0.00 O ATOM 393 CB SER A 24 -9.923 5.036 -4.251 1.00 0.00 C ATOM 394 OG SER A 24 -11.095 4.251 -4.424 1.00 0.00 O ATOM 0 H SER A 24 -9.289 2.204 -4.927 1.00 0.00 H new ATOM 0 HA SER A 24 -7.807 4.712 -4.364 1.00 0.00 H new ATOM 0 HB2 SER A 24 -9.995 5.621 -3.334 1.00 0.00 H new ATOM 0 HB3 SER A 24 -9.821 5.744 -5.073 1.00 0.00 H new ATOM 0 HG SER A 24 -11.879 4.838 -4.459 1.00 0.00 H new ATOM 400 N LEU A 25 -7.728 3.831 -1.967 1.00 0.00 N ATOM 401 CA LEU A 25 -7.646 3.170 -0.625 1.00 0.00 C ATOM 402 C LEU A 25 -9.048 3.059 -0.017 1.00 0.00 C ATOM 403 O LEU A 25 -9.334 2.160 0.749 1.00 0.00 O ATOM 404 CB LEU A 25 -6.770 3.984 0.331 1.00 0.00 C ATOM 405 CG LEU A 25 -5.347 4.123 -0.230 1.00 0.00 C ATOM 406 CD1 LEU A 25 -5.304 5.151 -1.394 1.00 0.00 C ATOM 407 CD2 LEU A 25 -4.413 4.571 0.908 1.00 0.00 C ATOM 0 H LEU A 25 -7.049 4.574 -2.133 1.00 0.00 H new ATOM 0 HA LEU A 25 -7.209 2.181 -0.763 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -7.206 4.972 0.481 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -6.737 3.498 1.306 1.00 0.00 H new ATOM 0 HG LEU A 25 -5.021 3.161 -0.626 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -4.285 5.230 -1.772 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -5.964 4.821 -2.196 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -5.633 6.125 -1.032 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -3.397 4.674 0.526 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -4.752 5.529 1.301 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -4.427 3.827 1.704 1.00 0.00 H new ATOM 419 N SER A 26 -9.917 3.974 -0.346 1.00 0.00 N ATOM 420 CA SER A 26 -11.296 3.932 0.214 1.00 0.00 C ATOM 421 C SER A 26 -12.097 2.817 -0.463 1.00 0.00 C ATOM 422 O SER A 26 -12.969 2.216 0.132 1.00 0.00 O ATOM 423 CB SER A 26 -11.981 5.276 -0.033 1.00 0.00 C ATOM 424 OG SER A 26 -13.361 5.170 0.296 1.00 0.00 O ATOM 0 H SER A 26 -9.731 4.751 -0.980 1.00 0.00 H new ATOM 0 HA SER A 26 -11.247 3.736 1.285 1.00 0.00 H new ATOM 0 HB2 SER A 26 -11.511 6.053 0.570 1.00 0.00 H new ATOM 0 HB3 SER A 26 -11.866 5.569 -1.077 1.00 0.00 H new ATOM 0 HG SER A 26 -13.802 6.031 0.140 1.00 0.00 H new ATOM 430 N ALA A 27 -11.809 2.535 -1.703 1.00 0.00 N ATOM 431 CA ALA A 27 -12.553 1.457 -2.409 1.00 0.00 C ATOM 432 C ALA A 27 -12.139 0.099 -1.838 1.00 0.00 C ATOM 433 O ALA A 27 -12.969 -0.709 -1.469 1.00 0.00 O ATOM 434 CB ALA A 27 -12.227 1.507 -3.905 1.00 0.00 C ATOM 0 H ALA A 27 -11.092 3.004 -2.257 1.00 0.00 H new ATOM 0 HA ALA A 27 -13.625 1.599 -2.269 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -12.772 0.717 -4.423 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -12.521 2.476 -4.309 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -11.156 1.363 -4.049 1.00 0.00 H new ATOM 440 N LEU A 28 -10.863 -0.158 -1.754 1.00 0.00 N ATOM 441 CA LEU A 28 -10.406 -1.467 -1.204 1.00 0.00 C ATOM 442 C LEU A 28 -10.916 -1.603 0.239 1.00 0.00 C ATOM 443 O LEU A 28 -11.064 -2.692 0.757 1.00 0.00 O ATOM 444 CB LEU A 28 -8.850 -1.579 -1.223 1.00 0.00 C ATOM 445 CG LEU A 28 -8.206 -0.415 -1.992 1.00 0.00 C ATOM 446 CD1 LEU A 28 -6.699 -0.431 -1.750 1.00 0.00 C ATOM 447 CD2 LEU A 28 -8.468 -0.568 -3.495 1.00 0.00 C ATOM 0 H LEU A 28 -10.119 0.478 -2.041 1.00 0.00 H new ATOM 0 HA LEU A 28 -10.806 -2.267 -1.827 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -8.474 -1.592 -0.200 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -8.559 -2.524 -1.682 1.00 0.00 H new ATOM 0 HG LEU A 28 -8.636 0.524 -1.644 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -6.235 0.392 -2.293 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -6.501 -0.321 -0.684 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -6.284 -1.376 -2.100 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -8.007 0.262 -4.031 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -8.041 -1.508 -3.845 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -9.542 -0.567 -3.679 1.00 0.00 H new ATOM 459 N SER A 29 -11.178 -0.503 0.892 1.00 0.00 N ATOM 460 CA SER A 29 -11.661 -0.564 2.302 1.00 0.00 C ATOM 461 C SER A 29 -13.074 -1.160 2.365 1.00 0.00 C ATOM 462 O SER A 29 -13.301 -2.172 3.000 1.00 0.00 O ATOM 463 CB SER A 29 -11.683 0.848 2.887 1.00 0.00 C ATOM 464 OG SER A 29 -12.821 1.545 2.393 1.00 0.00 O ATOM 0 H SER A 29 -11.078 0.437 0.509 1.00 0.00 H new ATOM 0 HA SER A 29 -10.987 -1.199 2.877 1.00 0.00 H new ATOM 0 HB2 SER A 29 -11.715 0.802 3.976 1.00 0.00 H new ATOM 0 HB3 SER A 29 -10.771 1.380 2.617 1.00 0.00 H new ATOM 0 HG SER A 29 -12.743 1.653 1.422 1.00 0.00 H new ATOM 470 N ARG A 30 -14.032 -0.531 1.734 1.00 0.00 N ATOM 471 CA ARG A 30 -15.427 -1.059 1.781 1.00 0.00 C ATOM 472 C ARG A 30 -15.534 -2.375 1.001 1.00 0.00 C ATOM 473 O ARG A 30 -16.465 -3.134 1.184 1.00 0.00 O ATOM 474 CB ARG A 30 -16.392 -0.027 1.188 1.00 0.00 C ATOM 475 CG ARG A 30 -15.969 0.324 -0.240 1.00 0.00 C ATOM 476 CD ARG A 30 -16.847 1.466 -0.759 1.00 0.00 C ATOM 477 NE ARG A 30 -16.304 1.954 -2.058 1.00 0.00 N ATOM 478 CZ ARG A 30 -17.014 2.753 -2.807 1.00 0.00 C ATOM 479 NH1 ARG A 30 -18.191 3.152 -2.406 1.00 0.00 N ATOM 480 NH2 ARG A 30 -16.544 3.160 -3.954 1.00 0.00 N ATOM 0 H ARG A 30 -13.909 0.323 1.190 1.00 0.00 H new ATOM 0 HA ARG A 30 -15.691 -1.249 2.821 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -17.407 -0.424 1.188 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -16.401 0.872 1.805 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -14.920 0.618 -0.259 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -16.067 -0.548 -0.886 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -17.873 1.122 -0.887 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -16.872 2.279 -0.034 1.00 0.00 H new ATOM 0 HE ARG A 30 -15.375 1.663 -2.363 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -18.556 2.839 -1.507 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -18.745 3.776 -2.992 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -15.622 2.854 -4.265 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -17.098 3.784 -4.540 1.00 0.00 H new ATOM 494 N GLN A 31 -14.606 -2.655 0.130 1.00 0.00 N ATOM 495 CA GLN A 31 -14.685 -3.923 -0.650 1.00 0.00 C ATOM 496 C GLN A 31 -14.487 -5.127 0.279 1.00 0.00 C ATOM 497 O GLN A 31 -15.085 -6.165 0.086 1.00 0.00 O ATOM 498 CB GLN A 31 -13.600 -3.921 -1.732 1.00 0.00 C ATOM 499 CG GLN A 31 -14.061 -3.087 -2.933 1.00 0.00 C ATOM 500 CD GLN A 31 -12.874 -2.833 -3.864 1.00 0.00 C ATOM 501 OE1 GLN A 31 -11.814 -3.590 -3.773 1.00 0.00 O flip ATOM 502 NE2 GLN A 31 -12.912 -1.935 -4.681 1.00 0.00 N flip ATOM 0 H GLN A 31 -13.800 -2.065 -0.076 1.00 0.00 H new ATOM 0 HA GLN A 31 -15.667 -3.997 -1.117 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -12.673 -3.513 -1.329 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -13.387 -4.942 -2.048 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -14.852 -3.610 -3.470 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -14.479 -2.140 -2.592 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -13.741 -1.344 -4.751 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -12.115 -1.772 -5.297 1.00 0.00 H new ATOM 511 N PHE A 32 -13.646 -5.002 1.281 1.00 0.00 N ATOM 512 CA PHE A 32 -13.400 -6.152 2.218 1.00 0.00 C ATOM 513 C PHE A 32 -14.112 -5.906 3.552 1.00 0.00 C ATOM 514 O PHE A 32 -14.529 -6.837 4.212 1.00 0.00 O ATOM 515 CB PHE A 32 -11.891 -6.301 2.451 1.00 0.00 C ATOM 516 CG PHE A 32 -11.257 -6.878 1.207 1.00 0.00 C ATOM 517 CD1 PHE A 32 -10.920 -6.035 0.130 1.00 0.00 C ATOM 518 CD2 PHE A 32 -11.027 -8.263 1.115 1.00 0.00 C ATOM 519 CE1 PHE A 32 -10.351 -6.578 -1.037 1.00 0.00 C ATOM 520 CE2 PHE A 32 -10.456 -8.807 -0.050 1.00 0.00 C ATOM 521 CZ PHE A 32 -10.118 -7.965 -1.127 1.00 0.00 C ATOM 0 H PHE A 32 -13.119 -4.155 1.492 1.00 0.00 H new ATOM 0 HA PHE A 32 -13.793 -7.068 1.776 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -11.449 -5.333 2.685 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -11.704 -6.952 3.305 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -11.098 -4.972 0.200 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -11.289 -8.909 1.940 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -10.093 -5.932 -1.863 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -10.277 -9.870 -0.118 1.00 0.00 H new ATOM 0 HZ PHE A 32 -9.680 -8.382 -2.022 1.00 0.00 H new ATOM 531 N GLY A 33 -14.265 -4.665 3.953 1.00 0.00 N ATOM 532 CA GLY A 33 -14.966 -4.364 5.243 1.00 0.00 C ATOM 533 C GLY A 33 -14.149 -3.376 6.076 1.00 0.00 C ATOM 534 O GLY A 33 -14.666 -2.384 6.551 1.00 0.00 O ATOM 0 H GLY A 33 -13.934 -3.847 3.442 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -15.953 -3.949 5.040 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -15.118 -5.285 5.805 1.00 0.00 H new ATOM 538 N TYR A 34 -12.884 -3.639 6.269 1.00 0.00 N ATOM 539 CA TYR A 34 -12.045 -2.715 7.091 1.00 0.00 C ATOM 540 C TYR A 34 -12.335 -1.256 6.715 1.00 0.00 C ATOM 541 O TYR A 34 -12.201 -0.853 5.576 1.00 0.00 O ATOM 542 CB TYR A 34 -10.563 -3.027 6.871 1.00 0.00 C ATOM 543 CG TYR A 34 -10.353 -4.526 6.865 1.00 0.00 C ATOM 544 CD1 TYR A 34 -10.841 -5.318 7.927 1.00 0.00 C ATOM 545 CD2 TYR A 34 -9.674 -5.136 5.793 1.00 0.00 C ATOM 546 CE1 TYR A 34 -10.651 -6.711 7.911 1.00 0.00 C ATOM 547 CE2 TYR A 34 -9.487 -6.528 5.779 1.00 0.00 C ATOM 548 CZ TYR A 34 -9.975 -7.317 6.837 1.00 0.00 C ATOM 549 OH TYR A 34 -9.791 -8.683 6.819 1.00 0.00 O ATOM 0 H TYR A 34 -12.395 -4.452 5.894 1.00 0.00 H new ATOM 0 HA TYR A 34 -12.289 -2.859 8.143 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -10.228 -2.599 5.926 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -9.964 -2.569 7.658 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -11.361 -4.854 8.752 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -9.297 -4.533 4.981 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -11.024 -7.316 8.724 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -8.968 -6.994 4.955 1.00 0.00 H new ATOM 0 HH TYR A 34 -9.307 -8.937 6.006 1.00 0.00 H new ATOM 559 N ALA A 35 -12.748 -0.465 7.670 1.00 0.00 N ATOM 560 CA ALA A 35 -13.061 0.964 7.383 1.00 0.00 C ATOM 561 C ALA A 35 -11.861 1.608 6.659 1.00 0.00 C ATOM 562 O ALA A 35 -10.763 1.095 6.738 1.00 0.00 O ATOM 563 CB ALA A 35 -13.340 1.690 8.717 1.00 0.00 C ATOM 0 H ALA A 35 -12.882 -0.749 8.640 1.00 0.00 H new ATOM 0 HA ALA A 35 -13.940 1.041 6.744 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -13.570 2.737 8.520 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -14.187 1.220 9.217 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -12.460 1.626 9.357 1.00 0.00 H new ATOM 569 N PRO A 36 -12.087 2.720 5.986 1.00 0.00 N ATOM 570 CA PRO A 36 -10.999 3.417 5.275 1.00 0.00 C ATOM 571 C PRO A 36 -9.854 3.729 6.252 1.00 0.00 C ATOM 572 O PRO A 36 -8.695 3.708 5.890 1.00 0.00 O ATOM 573 CB PRO A 36 -11.647 4.711 4.721 1.00 0.00 C ATOM 574 CG PRO A 36 -13.147 4.698 5.136 1.00 0.00 C ATOM 575 CD PRO A 36 -13.416 3.368 5.877 1.00 0.00 C ATOM 0 HA PRO A 36 -10.565 2.820 4.473 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -11.146 5.592 5.121 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -11.550 4.754 3.636 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -13.373 5.548 5.780 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -13.788 4.784 4.258 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -13.852 3.544 6.860 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -14.117 2.742 5.325 1.00 0.00 H new ATOM 583 N THR A 37 -10.173 4.023 7.484 1.00 0.00 N ATOM 584 CA THR A 37 -9.107 4.335 8.476 1.00 0.00 C ATOM 585 C THR A 37 -8.095 3.189 8.523 1.00 0.00 C ATOM 586 O THR A 37 -6.899 3.403 8.503 1.00 0.00 O ATOM 587 CB THR A 37 -9.735 4.516 9.860 1.00 0.00 C ATOM 588 OG1 THR A 37 -10.065 3.243 10.399 1.00 0.00 O ATOM 589 CG2 THR A 37 -10.999 5.366 9.740 1.00 0.00 C ATOM 0 H THR A 37 -11.126 4.060 7.845 1.00 0.00 H new ATOM 0 HA THR A 37 -8.599 5.254 8.182 1.00 0.00 H new ATOM 0 HB THR A 37 -9.026 5.016 10.519 1.00 0.00 H new ATOM 0 HG1 THR A 37 -10.466 3.357 11.286 1.00 0.00 H new ATOM 0 HG21 THR A 37 -11.446 5.495 10.726 1.00 0.00 H new ATOM 0 HG22 THR A 37 -10.743 6.342 9.327 1.00 0.00 H new ATOM 0 HG23 THR A 37 -11.711 4.869 9.081 1.00 0.00 H new ATOM 597 N THR A 38 -8.562 1.972 8.585 1.00 0.00 N ATOM 598 CA THR A 38 -7.625 0.815 8.634 1.00 0.00 C ATOM 599 C THR A 38 -6.675 0.878 7.435 1.00 0.00 C ATOM 600 O THR A 38 -5.472 0.966 7.589 1.00 0.00 O ATOM 601 CB THR A 38 -8.429 -0.492 8.587 1.00 0.00 C ATOM 602 OG1 THR A 38 -9.097 -0.679 9.827 1.00 0.00 O ATOM 603 CG2 THR A 38 -7.497 -1.689 8.324 1.00 0.00 C ATOM 0 H THR A 38 -9.553 1.729 8.604 1.00 0.00 H new ATOM 0 HA THR A 38 -7.045 0.851 9.556 1.00 0.00 H new ATOM 0 HB THR A 38 -9.157 -0.428 7.778 1.00 0.00 H new ATOM 0 HG1 THR A 38 -9.612 -1.512 9.799 1.00 0.00 H new ATOM 0 HG21 THR A 38 -8.084 -2.607 8.294 1.00 0.00 H new ATOM 0 HG22 THR A 38 -6.989 -1.552 7.370 1.00 0.00 H new ATOM 0 HG23 THR A 38 -6.758 -1.757 9.122 1.00 0.00 H new ATOM 611 N LEU A 39 -7.203 0.824 6.244 1.00 0.00 N ATOM 612 CA LEU A 39 -6.328 0.871 5.039 1.00 0.00 C ATOM 613 C LEU A 39 -5.363 2.059 5.177 1.00 0.00 C ATOM 614 O LEU A 39 -4.172 1.935 4.968 1.00 0.00 O ATOM 615 CB LEU A 39 -7.220 1.021 3.776 1.00 0.00 C ATOM 616 CG LEU A 39 -6.913 -0.063 2.716 1.00 0.00 C ATOM 617 CD1 LEU A 39 -5.387 -0.213 2.487 1.00 0.00 C ATOM 618 CD2 LEU A 39 -7.517 -1.403 3.166 1.00 0.00 C ATOM 0 H LEU A 39 -8.202 0.749 6.053 1.00 0.00 H new ATOM 0 HA LEU A 39 -5.745 -0.045 4.945 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -8.269 0.959 4.064 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -7.067 2.008 3.340 1.00 0.00 H new ATOM 0 HG LEU A 39 -7.361 0.242 1.770 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -5.206 -0.982 1.737 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -4.976 0.735 2.141 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -4.905 -0.498 3.422 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -7.302 -2.168 2.420 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -7.082 -1.695 4.122 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -8.596 -1.297 3.276 1.00 0.00 H new ATOM 630 N ALA A 40 -5.869 3.208 5.521 1.00 0.00 N ATOM 631 CA ALA A 40 -4.986 4.396 5.678 1.00 0.00 C ATOM 632 C ALA A 40 -3.886 4.082 6.701 1.00 0.00 C ATOM 633 O ALA A 40 -2.718 4.001 6.373 1.00 0.00 O ATOM 634 CB ALA A 40 -5.819 5.583 6.171 1.00 0.00 C ATOM 0 H ALA A 40 -6.859 3.377 5.701 1.00 0.00 H new ATOM 0 HA ALA A 40 -4.530 4.643 4.719 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -5.176 6.455 6.287 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -6.602 5.804 5.446 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -6.272 5.336 7.131 1.00 0.00 H new ATOM 640 N ASN A 41 -4.263 3.916 7.941 1.00 0.00 N ATOM 641 CA ASN A 41 -3.267 3.622 9.015 1.00 0.00 C ATOM 642 C ASN A 41 -2.455 2.361 8.690 1.00 0.00 C ATOM 643 O ASN A 41 -1.472 2.070 9.341 1.00 0.00 O ATOM 644 CB ASN A 41 -4.003 3.428 10.344 1.00 0.00 C ATOM 645 CG ASN A 41 -4.871 4.655 10.629 1.00 0.00 C ATOM 646 OD1 ASN A 41 -6.165 4.516 10.736 1.00 0.00 O flip ATOM 647 ND2 ASN A 41 -4.369 5.754 10.755 1.00 0.00 N flip ATOM 0 H ASN A 41 -5.230 3.972 8.260 1.00 0.00 H new ATOM 0 HA ASN A 41 -2.576 4.462 9.085 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -4.623 2.532 10.301 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -3.286 3.281 11.151 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -3.359 5.866 10.672 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -4.958 6.565 10.944 1.00 0.00 H new ATOM 654 N ALA A 42 -2.847 1.606 7.700 1.00 0.00 N ATOM 655 CA ALA A 42 -2.066 0.377 7.367 1.00 0.00 C ATOM 656 C ALA A 42 -0.743 0.782 6.719 1.00 0.00 C ATOM 657 O ALA A 42 0.102 -0.044 6.438 1.00 0.00 O ATOM 658 CB ALA A 42 -2.858 -0.497 6.390 1.00 0.00 C ATOM 0 H ALA A 42 -3.663 1.782 7.113 1.00 0.00 H new ATOM 0 HA ALA A 42 -1.876 -0.186 8.281 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -2.282 -1.391 6.152 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -3.805 -0.786 6.846 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -3.052 0.063 5.475 1.00 0.00 H new ATOM 664 N LEU A 43 -0.563 2.053 6.473 1.00 0.00 N ATOM 665 CA LEU A 43 0.703 2.525 5.840 1.00 0.00 C ATOM 666 C LEU A 43 1.764 2.770 6.918 1.00 0.00 C ATOM 667 O LEU A 43 2.949 2.723 6.649 1.00 0.00 O ATOM 668 CB LEU A 43 0.440 3.834 5.090 1.00 0.00 C ATOM 669 CG LEU A 43 -0.642 3.623 4.022 1.00 0.00 C ATOM 670 CD1 LEU A 43 -1.048 4.983 3.445 1.00 0.00 C ATOM 671 CD2 LEU A 43 -0.107 2.720 2.894 1.00 0.00 C ATOM 0 H LEU A 43 -1.240 2.786 6.684 1.00 0.00 H new ATOM 0 HA LEU A 43 1.060 1.765 5.145 1.00 0.00 H new ATOM 0 HB2 LEU A 43 0.124 4.606 5.791 1.00 0.00 H new ATOM 0 HB3 LEU A 43 1.360 4.185 4.622 1.00 0.00 H new ATOM 0 HG LEU A 43 -1.507 3.140 4.476 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -1.817 4.841 2.685 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -1.439 5.615 4.243 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -0.178 5.462 2.996 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -0.884 2.578 2.143 1.00 0.00 H new ATOM 0 HD22 LEU A 43 0.762 3.190 2.433 1.00 0.00 H new ATOM 0 HD23 LEU A 43 0.180 1.753 3.307 1.00 0.00 H new ATOM 683 N GLU A 44 1.347 3.041 8.132 1.00 0.00 N ATOM 684 CA GLU A 44 2.322 3.305 9.239 1.00 0.00 C ATOM 685 C GLU A 44 2.173 2.237 10.325 1.00 0.00 C ATOM 686 O GLU A 44 3.114 1.910 11.021 1.00 0.00 O ATOM 687 CB GLU A 44 2.032 4.682 9.844 1.00 0.00 C ATOM 688 CG GLU A 44 2.453 5.773 8.855 1.00 0.00 C ATOM 689 CD GLU A 44 1.883 7.118 9.309 1.00 0.00 C ATOM 690 OE1 GLU A 44 2.144 7.500 10.437 1.00 0.00 O ATOM 691 OE2 GLU A 44 1.195 7.744 8.519 1.00 0.00 O ATOM 0 H GLU A 44 0.366 3.091 8.406 1.00 0.00 H new ATOM 0 HA GLU A 44 3.337 3.278 8.843 1.00 0.00 H new ATOM 0 HB2 GLU A 44 0.970 4.774 10.073 1.00 0.00 H new ATOM 0 HB3 GLU A 44 2.572 4.800 10.783 1.00 0.00 H new ATOM 0 HG2 GLU A 44 3.540 5.827 8.797 1.00 0.00 H new ATOM 0 HG3 GLU A 44 2.092 5.532 7.855 1.00 0.00 H new ATOM 698 N ARG A 45 0.997 1.699 10.485 1.00 0.00 N ATOM 699 CA ARG A 45 0.790 0.657 11.529 1.00 0.00 C ATOM 700 C ARG A 45 1.377 -0.673 11.050 1.00 0.00 C ATOM 701 O ARG A 45 1.118 -1.114 9.948 1.00 0.00 O ATOM 702 CB ARG A 45 -0.710 0.491 11.787 1.00 0.00 C ATOM 703 CG ARG A 45 -0.929 -0.467 12.959 1.00 0.00 C ATOM 704 CD ARG A 45 -2.421 -0.531 13.284 1.00 0.00 C ATOM 705 NE ARG A 45 -2.650 -1.534 14.360 1.00 0.00 N ATOM 706 CZ ARG A 45 -3.787 -1.557 14.996 1.00 0.00 C ATOM 707 NH1 ARG A 45 -4.728 -0.710 14.677 1.00 0.00 N ATOM 708 NH2 ARG A 45 -3.988 -2.431 15.944 1.00 0.00 N ATOM 0 H ARG A 45 0.169 1.936 9.938 1.00 0.00 H new ATOM 0 HA ARG A 45 1.288 0.960 12.450 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -1.160 1.459 12.007 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -1.202 0.106 10.894 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -0.557 -1.460 12.707 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -0.369 -0.128 13.831 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -2.777 0.449 13.603 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -2.987 -0.802 12.393 1.00 0.00 H new ATOM 0 HE ARG A 45 -1.918 -2.202 14.599 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -4.572 -0.032 13.931 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -5.619 -0.726 15.174 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -3.255 -3.097 16.188 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -4.878 -2.448 16.441 1.00 0.00 H new ATOM 722 N HIS A 46 2.160 -1.323 11.871 1.00 0.00 N ATOM 723 CA HIS A 46 2.756 -2.624 11.456 1.00 0.00 C ATOM 724 C HIS A 46 1.635 -3.625 11.160 1.00 0.00 C ATOM 725 O HIS A 46 1.065 -4.225 12.049 1.00 0.00 O ATOM 726 CB HIS A 46 3.656 -3.164 12.573 1.00 0.00 C ATOM 727 CG HIS A 46 2.834 -3.443 13.803 1.00 0.00 C ATOM 728 ND1 HIS A 46 1.861 -2.714 14.445 1.00 0.00 N flip ATOM 729 CD2 HIS A 46 2.970 -4.615 14.529 1.00 0.00 C flip ATOM 730 CE1 HIS A 46 1.399 -3.423 15.549 1.00 0.00 C flip ATOM 731 NE2 HIS A 46 2.099 -4.560 15.553 1.00 0.00 N flip ATOM 0 H HIS A 46 2.411 -1.009 12.808 1.00 0.00 H new ATOM 0 HA HIS A 46 3.357 -2.478 10.558 1.00 0.00 H new ATOM 0 HB2 HIS A 46 4.153 -4.076 12.243 1.00 0.00 H new ATOM 0 HB3 HIS A 46 4.438 -2.440 12.804 1.00 0.00 H new ATOM 0 HD2 HIS A 46 3.651 -5.425 14.313 1.00 0.00 H new ATOM 0 HE1 HIS A 46 0.638 -3.119 16.252 1.00 0.00 H new ATOM 0 HE2 HIS A 46 1.987 -5.298 16.248 1.00 0.00 H new ATOM 739 N TRP A 47 1.318 -3.804 9.910 1.00 0.00 N ATOM 740 CA TRP A 47 0.241 -4.756 9.526 1.00 0.00 C ATOM 741 C TRP A 47 0.403 -5.064 8.028 1.00 0.00 C ATOM 742 O TRP A 47 -0.358 -4.578 7.215 1.00 0.00 O ATOM 743 CB TRP A 47 -1.127 -4.109 9.788 1.00 0.00 C ATOM 744 CG TRP A 47 -2.219 -5.068 9.428 1.00 0.00 C ATOM 745 CD1 TRP A 47 -2.306 -6.351 9.860 1.00 0.00 C ATOM 746 CD2 TRP A 47 -3.378 -4.846 8.574 1.00 0.00 C ATOM 747 NE1 TRP A 47 -3.433 -6.931 9.311 1.00 0.00 N ATOM 748 CE2 TRP A 47 -4.130 -6.048 8.514 1.00 0.00 C ATOM 749 CE3 TRP A 47 -3.846 -3.729 7.846 1.00 0.00 C ATOM 750 CZ2 TRP A 47 -5.308 -6.141 7.757 1.00 0.00 C ATOM 751 CZ3 TRP A 47 -5.033 -3.818 7.083 1.00 0.00 C ATOM 752 CH2 TRP A 47 -5.759 -5.024 7.038 1.00 0.00 C ATOM 0 H TRP A 47 1.765 -3.325 9.128 1.00 0.00 H new ATOM 0 HA TRP A 47 0.307 -5.675 10.108 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -1.211 -3.826 10.837 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -1.225 -3.195 9.202 1.00 0.00 H new ATOM 0 HD1 TRP A 47 -1.608 -6.839 10.524 1.00 0.00 H new ATOM 0 HE1 TRP A 47 -3.716 -7.897 9.476 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -3.293 -2.801 7.873 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -5.864 -7.067 7.728 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -5.384 -2.958 6.533 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -6.663 -5.089 6.450 1.00 0.00 H new ATOM 763 N PRO A 48 1.434 -5.824 7.698 1.00 0.00 N ATOM 764 CA PRO A 48 1.741 -6.162 6.292 1.00 0.00 C ATOM 765 C PRO A 48 0.550 -6.838 5.592 1.00 0.00 C ATOM 766 O PRO A 48 0.509 -6.915 4.379 1.00 0.00 O ATOM 767 CB PRO A 48 2.971 -7.097 6.366 1.00 0.00 C ATOM 768 CG PRO A 48 3.451 -7.117 7.847 1.00 0.00 C ATOM 769 CD PRO A 48 2.378 -6.396 8.690 1.00 0.00 C ATOM 0 HA PRO A 48 1.945 -5.271 5.698 1.00 0.00 H new ATOM 0 HB2 PRO A 48 2.710 -8.102 6.033 1.00 0.00 H new ATOM 0 HB3 PRO A 48 3.765 -6.740 5.710 1.00 0.00 H new ATOM 0 HG2 PRO A 48 3.586 -8.142 8.193 1.00 0.00 H new ATOM 0 HG3 PRO A 48 4.415 -6.618 7.945 1.00 0.00 H new ATOM 0 HD2 PRO A 48 1.872 -7.089 9.363 1.00 0.00 H new ATOM 0 HD3 PRO A 48 2.821 -5.616 9.310 1.00 0.00 H new ATOM 777 N LYS A 49 -0.421 -7.317 6.318 1.00 0.00 N ATOM 778 CA LYS A 49 -1.578 -7.962 5.634 1.00 0.00 C ATOM 779 C LYS A 49 -2.395 -6.872 4.932 1.00 0.00 C ATOM 780 O LYS A 49 -3.126 -7.132 3.994 1.00 0.00 O ATOM 781 CB LYS A 49 -2.446 -8.711 6.654 1.00 0.00 C ATOM 782 CG LYS A 49 -3.382 -9.694 5.926 1.00 0.00 C ATOM 783 CD LYS A 49 -2.633 -10.984 5.542 1.00 0.00 C ATOM 784 CE LYS A 49 -3.642 -12.105 5.267 1.00 0.00 C ATOM 785 NZ LYS A 49 -4.122 -12.667 6.561 1.00 0.00 N ATOM 0 H LYS A 49 -0.466 -7.292 7.337 1.00 0.00 H new ATOM 0 HA LYS A 49 -1.222 -8.685 4.900 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -1.812 -9.252 7.356 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -3.033 -8.001 7.236 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -4.229 -9.938 6.567 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -3.785 -9.222 5.030 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -2.019 -10.810 4.659 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -1.959 -11.278 6.347 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -4.483 -11.719 4.691 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -3.178 -12.888 4.668 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -4.613 -13.567 6.388 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -3.311 -12.831 7.191 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -4.778 -11.996 7.009 1.00 0.00 H new ATOM 799 N GLY A 50 -2.244 -5.643 5.354 1.00 0.00 N ATOM 800 CA GLY A 50 -2.978 -4.526 4.689 1.00 0.00 C ATOM 801 C GLY A 50 -2.329 -4.273 3.333 1.00 0.00 C ATOM 802 O GLY A 50 -2.960 -3.818 2.400 1.00 0.00 O ATOM 0 H GLY A 50 -1.644 -5.365 6.131 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -4.030 -4.782 4.565 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -2.939 -3.626 5.303 1.00 0.00 H new ATOM 806 N GLU A 51 -1.063 -4.578 3.218 1.00 0.00 N ATOM 807 CA GLU A 51 -0.354 -4.381 1.926 1.00 0.00 C ATOM 808 C GLU A 51 -0.855 -5.438 0.942 1.00 0.00 C ATOM 809 O GLU A 51 -0.955 -5.206 -0.245 1.00 0.00 O ATOM 810 CB GLU A 51 1.157 -4.553 2.133 1.00 0.00 C ATOM 811 CG GLU A 51 1.632 -3.723 3.334 1.00 0.00 C ATOM 812 CD GLU A 51 1.622 -2.235 2.975 1.00 0.00 C ATOM 813 OE1 GLU A 51 0.552 -1.712 2.717 1.00 0.00 O ATOM 814 OE2 GLU A 51 2.689 -1.643 2.969 1.00 0.00 O ATOM 0 H GLU A 51 -0.489 -4.958 3.971 1.00 0.00 H new ATOM 0 HA GLU A 51 -0.546 -3.380 1.541 1.00 0.00 H new ATOM 0 HB2 GLU A 51 1.391 -5.605 2.295 1.00 0.00 H new ATOM 0 HB3 GLU A 51 1.691 -4.243 1.235 1.00 0.00 H new ATOM 0 HG2 GLU A 51 0.984 -3.904 4.191 1.00 0.00 H new ATOM 0 HG3 GLU A 51 2.637 -4.029 3.624 1.00 0.00 H new ATOM 821 N GLN A 52 -1.174 -6.603 1.442 1.00 0.00 N ATOM 822 CA GLN A 52 -1.678 -7.688 0.555 1.00 0.00 C ATOM 823 C GLN A 52 -2.959 -7.208 -0.130 1.00 0.00 C ATOM 824 O GLN A 52 -3.151 -7.403 -1.312 1.00 0.00 O ATOM 825 CB GLN A 52 -1.988 -8.932 1.397 1.00 0.00 C ATOM 826 CG GLN A 52 -0.680 -9.623 1.817 1.00 0.00 C ATOM 827 CD GLN A 52 -0.178 -10.525 0.685 1.00 0.00 C ATOM 828 OE1 GLN A 52 0.995 -10.527 0.370 1.00 0.00 O ATOM 829 NE2 GLN A 52 -1.022 -11.298 0.059 1.00 0.00 N ATOM 0 H GLN A 52 -1.106 -6.849 2.430 1.00 0.00 H new ATOM 0 HA GLN A 52 -0.925 -7.936 -0.193 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -2.560 -8.650 2.281 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -2.607 -9.623 0.825 1.00 0.00 H new ATOM 0 HG2 GLN A 52 0.075 -8.875 2.059 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -0.844 -10.214 2.718 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -2.007 -11.297 0.323 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -0.697 -11.904 -0.695 1.00 0.00 H new ATOM 838 N ILE A 53 -3.832 -6.576 0.607 1.00 0.00 N ATOM 839 CA ILE A 53 -5.099 -6.078 0.003 1.00 0.00 C ATOM 840 C ILE A 53 -4.778 -5.120 -1.150 1.00 0.00 C ATOM 841 O ILE A 53 -5.324 -5.230 -2.230 1.00 0.00 O ATOM 842 CB ILE A 53 -5.908 -5.351 1.085 1.00 0.00 C ATOM 843 CG1 ILE A 53 -6.378 -6.385 2.126 1.00 0.00 C ATOM 844 CG2 ILE A 53 -7.124 -4.666 0.449 1.00 0.00 C ATOM 845 CD1 ILE A 53 -6.871 -5.691 3.407 1.00 0.00 C ATOM 0 H ILE A 53 -3.721 -6.383 1.603 1.00 0.00 H new ATOM 0 HA ILE A 53 -5.681 -6.913 -0.389 1.00 0.00 H new ATOM 0 HB ILE A 53 -5.289 -4.594 1.567 1.00 0.00 H new ATOM 0 HG12 ILE A 53 -7.180 -6.992 1.705 1.00 0.00 H new ATOM 0 HG13 ILE A 53 -5.559 -7.062 2.367 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -7.696 -4.151 1.221 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -6.787 -3.945 -0.296 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -7.754 -5.415 -0.031 1.00 0.00 H new ATOM 0 HD11 ILE A 53 -7.197 -6.443 4.126 1.00 0.00 H new ATOM 0 HD12 ILE A 53 -6.060 -5.105 3.838 1.00 0.00 H new ATOM 0 HD13 ILE A 53 -7.706 -5.033 3.166 1.00 0.00 H new ATOM 857 N ILE A 54 -3.900 -4.179 -0.934 1.00 0.00 N ATOM 858 CA ILE A 54 -3.555 -3.216 -2.022 1.00 0.00 C ATOM 859 C ILE A 54 -2.837 -3.947 -3.163 1.00 0.00 C ATOM 860 O ILE A 54 -3.252 -3.892 -4.303 1.00 0.00 O ATOM 861 CB ILE A 54 -2.639 -2.125 -1.458 1.00 0.00 C ATOM 862 CG1 ILE A 54 -3.437 -1.268 -0.468 1.00 0.00 C ATOM 863 CG2 ILE A 54 -2.128 -1.248 -2.605 1.00 0.00 C ATOM 864 CD1 ILE A 54 -2.516 -0.250 0.242 1.00 0.00 C ATOM 0 H ILE A 54 -3.406 -4.034 -0.053 1.00 0.00 H new ATOM 0 HA ILE A 54 -4.470 -2.767 -2.408 1.00 0.00 H new ATOM 0 HB ILE A 54 -1.790 -2.579 -0.948 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -4.232 -0.740 -0.995 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -3.916 -1.910 0.272 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -1.476 -0.471 -2.206 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -1.570 -1.862 -3.312 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -2.974 -0.786 -3.114 1.00 0.00 H new ATOM 0 HD11 ILE A 54 -3.103 0.347 0.940 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -1.737 -0.783 0.787 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -2.058 0.405 -0.499 1.00 0.00 H new ATOM 876 N ALA A 55 -1.755 -4.614 -2.869 1.00 0.00 N ATOM 877 CA ALA A 55 -1.004 -5.331 -3.939 1.00 0.00 C ATOM 878 C ALA A 55 -1.919 -6.362 -4.599 1.00 0.00 C ATOM 879 O ALA A 55 -1.814 -6.646 -5.775 1.00 0.00 O ATOM 880 CB ALA A 55 0.202 -6.037 -3.318 1.00 0.00 C ATOM 0 H ALA A 55 -1.358 -4.694 -1.933 1.00 0.00 H new ATOM 0 HA ALA A 55 -0.663 -4.619 -4.691 1.00 0.00 H new ATOM 0 HB1 ALA A 55 0.756 -6.563 -4.096 1.00 0.00 H new ATOM 0 HB2 ALA A 55 0.852 -5.300 -2.846 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -0.140 -6.752 -2.569 1.00 0.00 H new ATOM 886 N ASN A 56 -2.824 -6.917 -3.847 1.00 0.00 N ATOM 887 CA ASN A 56 -3.760 -7.923 -4.421 1.00 0.00 C ATOM 888 C ASN A 56 -4.504 -7.294 -5.602 1.00 0.00 C ATOM 889 O ASN A 56 -4.730 -7.924 -6.617 1.00 0.00 O ATOM 890 CB ASN A 56 -4.759 -8.357 -3.338 1.00 0.00 C ATOM 891 CG ASN A 56 -5.938 -9.098 -3.974 1.00 0.00 C ATOM 892 OD1 ASN A 56 -5.855 -10.280 -4.242 1.00 0.00 O ATOM 893 ND2 ASN A 56 -7.041 -8.445 -4.229 1.00 0.00 N ATOM 0 H ASN A 56 -2.958 -6.718 -2.856 1.00 0.00 H new ATOM 0 HA ASN A 56 -3.208 -8.797 -4.768 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -4.263 -9.002 -2.613 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -5.119 -7.484 -2.794 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -7.833 -8.928 -4.653 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -7.110 -7.453 -4.004 1.00 0.00 H new ATOM 900 N ALA A 57 -4.897 -6.060 -5.468 1.00 0.00 N ATOM 901 CA ALA A 57 -5.639 -5.386 -6.568 1.00 0.00 C ATOM 902 C ALA A 57 -4.763 -5.311 -7.821 1.00 0.00 C ATOM 903 O ALA A 57 -5.251 -5.350 -8.932 1.00 0.00 O ATOM 904 CB ALA A 57 -6.031 -3.976 -6.128 1.00 0.00 C ATOM 0 H ALA A 57 -4.736 -5.486 -4.640 1.00 0.00 H new ATOM 0 HA ALA A 57 -6.538 -5.958 -6.798 1.00 0.00 H new ATOM 0 HB1 ALA A 57 -6.575 -3.482 -6.933 1.00 0.00 H new ATOM 0 HB2 ALA A 57 -6.666 -4.034 -5.244 1.00 0.00 H new ATOM 0 HB3 ALA A 57 -5.133 -3.405 -5.893 1.00 0.00 H new ATOM 910 N LEU A 58 -3.472 -5.210 -7.654 1.00 0.00 N ATOM 911 CA LEU A 58 -2.566 -5.136 -8.835 1.00 0.00 C ATOM 912 C LEU A 58 -2.184 -6.554 -9.255 1.00 0.00 C ATOM 913 O LEU A 58 -1.384 -6.752 -10.147 1.00 0.00 O ATOM 914 CB LEU A 58 -1.293 -4.379 -8.452 1.00 0.00 C ATOM 915 CG LEU A 58 -1.581 -2.883 -8.271 1.00 0.00 C ATOM 916 CD1 LEU A 58 -0.357 -2.224 -7.630 1.00 0.00 C ATOM 917 CD2 LEU A 58 -1.875 -2.218 -9.632 1.00 0.00 C ATOM 0 H LEU A 58 -3.005 -5.175 -6.748 1.00 0.00 H new ATOM 0 HA LEU A 58 -3.071 -4.622 -9.653 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -0.885 -4.789 -7.528 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -0.536 -4.517 -9.224 1.00 0.00 H new ATOM 0 HG LEU A 58 -2.456 -2.758 -7.633 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -0.546 -1.159 -7.495 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -0.162 -2.684 -6.661 1.00 0.00 H new ATOM 0 HD13 LEU A 58 0.510 -2.359 -8.277 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -2.077 -1.157 -9.483 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -1.012 -2.334 -10.288 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -2.744 -2.692 -10.088 1.00 0.00 H new ATOM 929 N GLU A 59 -2.748 -7.539 -8.613 1.00 0.00 N ATOM 930 CA GLU A 59 -2.421 -8.948 -8.965 1.00 0.00 C ATOM 931 C GLU A 59 -0.913 -9.177 -8.824 1.00 0.00 C ATOM 932 O GLU A 59 -0.375 -10.141 -9.334 1.00 0.00 O ATOM 933 CB GLU A 59 -2.854 -9.229 -10.408 1.00 0.00 C ATOM 934 CG GLU A 59 -4.261 -8.670 -10.637 1.00 0.00 C ATOM 935 CD GLU A 59 -4.742 -9.048 -12.038 1.00 0.00 C ATOM 936 OE1 GLU A 59 -3.944 -9.577 -12.794 1.00 0.00 O ATOM 937 OE2 GLU A 59 -5.898 -8.799 -12.332 1.00 0.00 O ATOM 0 H GLU A 59 -3.424 -7.428 -7.857 1.00 0.00 H new ATOM 0 HA GLU A 59 -2.951 -9.622 -8.292 1.00 0.00 H new ATOM 0 HB2 GLU A 59 -2.152 -8.772 -11.105 1.00 0.00 H new ATOM 0 HB3 GLU A 59 -2.842 -10.302 -10.600 1.00 0.00 H new ATOM 0 HG2 GLU A 59 -4.947 -9.065 -9.887 1.00 0.00 H new ATOM 0 HG3 GLU A 59 -4.255 -7.586 -10.524 1.00 0.00 H new ATOM 944 N THR A 60 -0.226 -8.300 -8.125 1.00 0.00 N ATOM 945 CA THR A 60 1.254 -8.460 -7.931 1.00 0.00 C ATOM 946 C THR A 60 1.542 -8.788 -6.460 1.00 0.00 C ATOM 947 O THR A 60 0.637 -9.010 -5.680 1.00 0.00 O ATOM 948 CB THR A 60 1.969 -7.161 -8.346 1.00 0.00 C ATOM 949 OG1 THR A 60 3.349 -7.429 -8.552 1.00 0.00 O ATOM 950 CG2 THR A 60 1.818 -6.083 -7.264 1.00 0.00 C ATOM 0 H THR A 60 -0.629 -7.476 -7.679 1.00 0.00 H new ATOM 0 HA THR A 60 1.624 -9.276 -8.552 1.00 0.00 H new ATOM 0 HB THR A 60 1.515 -6.795 -9.267 1.00 0.00 H new ATOM 0 HG1 THR A 60 3.806 -6.604 -8.818 1.00 0.00 H new ATOM 0 HG21 THR A 60 2.332 -5.175 -7.581 1.00 0.00 H new ATOM 0 HG22 THR A 60 0.761 -5.867 -7.111 1.00 0.00 H new ATOM 0 HG23 THR A 60 2.254 -6.440 -6.331 1.00 0.00 H new ATOM 958 N LYS A 61 2.795 -8.821 -6.075 1.00 0.00 N ATOM 959 CA LYS A 61 3.149 -9.139 -4.652 1.00 0.00 C ATOM 960 C LYS A 61 3.522 -7.829 -3.926 1.00 0.00 C ATOM 961 O LYS A 61 4.054 -6.933 -4.551 1.00 0.00 O ATOM 962 CB LYS A 61 4.364 -10.078 -4.635 1.00 0.00 C ATOM 963 CG LYS A 61 4.068 -11.347 -5.454 1.00 0.00 C ATOM 964 CD LYS A 61 5.388 -12.019 -5.883 1.00 0.00 C ATOM 965 CE LYS A 61 5.905 -11.396 -7.187 1.00 0.00 C ATOM 966 NZ LYS A 61 7.103 -12.145 -7.657 1.00 0.00 N ATOM 0 H LYS A 61 3.592 -8.641 -6.686 1.00 0.00 H new ATOM 0 HA LYS A 61 2.303 -9.616 -4.156 1.00 0.00 H new ATOM 0 HB2 LYS A 61 5.234 -9.566 -5.046 1.00 0.00 H new ATOM 0 HB3 LYS A 61 4.609 -10.348 -3.608 1.00 0.00 H new ATOM 0 HG2 LYS A 61 3.473 -12.042 -4.861 1.00 0.00 H new ATOM 0 HG3 LYS A 61 3.478 -11.092 -6.334 1.00 0.00 H new ATOM 0 HD2 LYS A 61 6.134 -11.905 -5.097 1.00 0.00 H new ATOM 0 HD3 LYS A 61 5.231 -13.089 -6.021 1.00 0.00 H new ATOM 0 HE2 LYS A 61 5.125 -11.422 -7.948 1.00 0.00 H new ATOM 0 HE3 LYS A 61 6.159 -10.348 -7.026 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 7.452 -11.722 -8.541 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 7.848 -12.098 -6.933 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 6.847 -13.139 -7.827 1.00 0.00 H new ATOM 980 N PRO A 62 3.263 -7.734 -2.627 1.00 0.00 N ATOM 981 CA PRO A 62 3.612 -6.512 -1.872 1.00 0.00 C ATOM 982 C PRO A 62 5.130 -6.268 -1.934 1.00 0.00 C ATOM 983 O PRO A 62 5.587 -5.145 -1.856 1.00 0.00 O ATOM 984 CB PRO A 62 3.136 -6.784 -0.422 1.00 0.00 C ATOM 985 CG PRO A 62 2.626 -8.253 -0.371 1.00 0.00 C ATOM 986 CD PRO A 62 2.616 -8.795 -1.819 1.00 0.00 C ATOM 0 HA PRO A 62 3.142 -5.617 -2.280 1.00 0.00 H new ATOM 0 HB2 PRO A 62 3.952 -6.636 0.285 1.00 0.00 H new ATOM 0 HB3 PRO A 62 2.342 -6.092 -0.142 1.00 0.00 H new ATOM 0 HG2 PRO A 62 3.273 -8.861 0.261 1.00 0.00 H new ATOM 0 HG3 PRO A 62 1.626 -8.296 0.061 1.00 0.00 H new ATOM 0 HD2 PRO A 62 3.161 -9.736 -1.893 1.00 0.00 H new ATOM 0 HD3 PRO A 62 1.599 -8.988 -2.162 1.00 0.00 H new ATOM 994 N GLU A 63 5.911 -7.306 -2.072 1.00 0.00 N ATOM 995 CA GLU A 63 7.391 -7.119 -2.138 1.00 0.00 C ATOM 996 C GLU A 63 7.743 -6.228 -3.334 1.00 0.00 C ATOM 997 O GLU A 63 8.880 -5.844 -3.517 1.00 0.00 O ATOM 998 CB GLU A 63 8.080 -8.481 -2.301 1.00 0.00 C ATOM 999 CG GLU A 63 7.392 -9.518 -1.413 1.00 0.00 C ATOM 1000 CD GLU A 63 8.248 -10.788 -1.367 1.00 0.00 C ATOM 1001 OE1 GLU A 63 9.135 -10.850 -0.532 1.00 0.00 O ATOM 1002 OE2 GLU A 63 7.998 -11.675 -2.167 1.00 0.00 O ATOM 0 H GLU A 63 5.591 -8.272 -2.142 1.00 0.00 H new ATOM 0 HA GLU A 63 7.733 -6.648 -1.217 1.00 0.00 H new ATOM 0 HB2 GLU A 63 8.040 -8.797 -3.343 1.00 0.00 H new ATOM 0 HB3 GLU A 63 9.133 -8.401 -2.033 1.00 0.00 H new ATOM 0 HG2 GLU A 63 7.256 -9.120 -0.407 1.00 0.00 H new ATOM 0 HG3 GLU A 63 6.400 -9.747 -1.802 1.00 0.00 H new ATOM 1009 N VAL A 64 6.780 -5.912 -4.161 1.00 0.00 N ATOM 1010 CA VAL A 64 7.065 -5.065 -5.359 1.00 0.00 C ATOM 1011 C VAL A 64 6.858 -3.586 -5.023 1.00 0.00 C ATOM 1012 O VAL A 64 7.571 -2.729 -5.504 1.00 0.00 O ATOM 1013 CB VAL A 64 6.107 -5.449 -6.490 1.00 0.00 C ATOM 1014 CG1 VAL A 64 6.403 -4.587 -7.718 1.00 0.00 C ATOM 1015 CG2 VAL A 64 6.294 -6.924 -6.851 1.00 0.00 C ATOM 0 H VAL A 64 5.808 -6.204 -4.059 1.00 0.00 H new ATOM 0 HA VAL A 64 8.098 -5.226 -5.666 1.00 0.00 H new ATOM 0 HB VAL A 64 5.080 -5.286 -6.163 1.00 0.00 H new ATOM 0 HG11 VAL A 64 5.723 -4.858 -8.525 1.00 0.00 H new ATOM 0 HG12 VAL A 64 6.266 -3.535 -7.466 1.00 0.00 H new ATOM 0 HG13 VAL A 64 7.431 -4.752 -8.039 1.00 0.00 H new ATOM 0 HG21 VAL A 64 5.610 -7.191 -7.656 1.00 0.00 H new ATOM 0 HG22 VAL A 64 7.321 -7.092 -7.177 1.00 0.00 H new ATOM 0 HG23 VAL A 64 6.085 -7.542 -5.978 1.00 0.00 H new ATOM 1025 N ILE A 65 5.892 -3.275 -4.200 1.00 0.00 N ATOM 1026 CA ILE A 65 5.646 -1.845 -3.850 1.00 0.00 C ATOM 1027 C ILE A 65 6.521 -1.441 -2.657 1.00 0.00 C ATOM 1028 O ILE A 65 6.814 -0.278 -2.475 1.00 0.00 O ATOM 1029 CB ILE A 65 4.159 -1.639 -3.505 1.00 0.00 C ATOM 1030 CG1 ILE A 65 3.275 -1.973 -4.743 1.00 0.00 C ATOM 1031 CG2 ILE A 65 3.944 -0.176 -3.084 1.00 0.00 C ATOM 1032 CD1 ILE A 65 2.818 -3.439 -4.693 1.00 0.00 C ATOM 0 H ILE A 65 5.265 -3.946 -3.756 1.00 0.00 H new ATOM 0 HA ILE A 65 5.902 -1.220 -4.705 1.00 0.00 H new ATOM 0 HB ILE A 65 3.876 -2.301 -2.687 1.00 0.00 H new ATOM 0 HG12 ILE A 65 2.406 -1.315 -4.766 1.00 0.00 H new ATOM 0 HG13 ILE A 65 3.837 -1.791 -5.659 1.00 0.00 H new ATOM 0 HG21 ILE A 65 2.894 -0.019 -2.837 1.00 0.00 H new ATOM 0 HG22 ILE A 65 4.559 0.046 -2.212 1.00 0.00 H new ATOM 0 HG23 ILE A 65 4.227 0.484 -3.904 1.00 0.00 H new ATOM 0 HD11 ILE A 65 2.201 -3.658 -5.565 1.00 0.00 H new ATOM 0 HD12 ILE A 65 3.691 -4.092 -4.693 1.00 0.00 H new ATOM 0 HD13 ILE A 65 2.238 -3.608 -3.786 1.00 0.00 H new ATOM 1044 N TRP A 66 6.961 -2.386 -1.851 1.00 0.00 N ATOM 1045 CA TRP A 66 7.838 -2.040 -0.674 1.00 0.00 C ATOM 1046 C TRP A 66 9.034 -3.006 -0.591 1.00 0.00 C ATOM 1047 O TRP A 66 9.106 -3.800 0.323 1.00 0.00 O ATOM 1048 CB TRP A 66 7.023 -2.156 0.621 1.00 0.00 C ATOM 1049 CG TRP A 66 5.962 -1.102 0.647 1.00 0.00 C ATOM 1050 CD1 TRP A 66 6.156 0.190 1.008 1.00 0.00 C ATOM 1051 CD2 TRP A 66 4.549 -1.227 0.313 1.00 0.00 C ATOM 1052 NE1 TRP A 66 4.952 0.870 0.904 1.00 0.00 N ATOM 1053 CE2 TRP A 66 3.932 0.042 0.482 1.00 0.00 C ATOM 1054 CE3 TRP A 66 3.749 -2.308 -0.121 1.00 0.00 C ATOM 1055 CZ2 TRP A 66 2.565 0.232 0.227 1.00 0.00 C ATOM 1056 CZ3 TRP A 66 2.373 -2.121 -0.378 1.00 0.00 C ATOM 1057 CH2 TRP A 66 1.783 -0.853 -0.203 1.00 0.00 C ATOM 0 H TRP A 66 6.752 -3.379 -1.955 1.00 0.00 H new ATOM 0 HA TRP A 66 8.205 -1.022 -0.802 1.00 0.00 H new ATOM 0 HB2 TRP A 66 6.569 -3.144 0.688 1.00 0.00 H new ATOM 0 HB3 TRP A 66 7.678 -2.047 1.485 1.00 0.00 H new ATOM 0 HD1 TRP A 66 7.095 0.620 1.325 1.00 0.00 H new ATOM 0 HE1 TRP A 66 4.835 1.861 1.114 1.00 0.00 H new ATOM 0 HE3 TRP A 66 4.193 -3.283 -0.257 1.00 0.00 H new ATOM 0 HZ2 TRP A 66 2.117 1.206 0.360 1.00 0.00 H new ATOM 0 HZ3 TRP A 66 1.770 -2.953 -0.710 1.00 0.00 H new ATOM 0 HH2 TRP A 66 0.730 -0.716 -0.399 1.00 0.00 H new ATOM 1068 N PRO A 67 9.948 -2.909 -1.536 1.00 0.00 N ATOM 1069 CA PRO A 67 11.141 -3.781 -1.555 1.00 0.00 C ATOM 1070 C PRO A 67 12.138 -3.369 -0.453 1.00 0.00 C ATOM 1071 O PRO A 67 12.883 -4.186 0.053 1.00 0.00 O ATOM 1072 CB PRO A 67 11.758 -3.556 -2.956 1.00 0.00 C ATOM 1073 CG PRO A 67 11.058 -2.312 -3.574 1.00 0.00 C ATOM 1074 CD PRO A 67 9.868 -1.947 -2.656 1.00 0.00 C ATOM 0 HA PRO A 67 10.893 -4.826 -1.369 1.00 0.00 H new ATOM 0 HB2 PRO A 67 12.833 -3.394 -2.881 1.00 0.00 H new ATOM 0 HB3 PRO A 67 11.611 -4.433 -3.586 1.00 0.00 H new ATOM 0 HG2 PRO A 67 11.755 -1.477 -3.649 1.00 0.00 H new ATOM 0 HG3 PRO A 67 10.711 -2.529 -4.584 1.00 0.00 H new ATOM 0 HD2 PRO A 67 9.943 -0.919 -2.301 1.00 0.00 H new ATOM 0 HD3 PRO A 67 8.919 -2.033 -3.185 1.00 0.00 H new