USER MOD reduce.3.24.130724 H: found=0, std=0, add=487, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 484 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 19 TYR OH : rot 155:sc= 1.73 USER MOD Set 1.2: A 23 GLN : amide:sc= -1.11! K(o=0.62!,f=-0.37) USER MOD Set 2.1: A 3 MET CE :methyl 164:sc= -1.94 (180deg=-3.1!) USER MOD Set 2.2: A 6 SER OG : rot -131:sc= 0.982 USER MOD Single : A 1 MET CE :methyl 177:sc= -0.154 (180deg=-0.176) USER MOD Single : A 1 MET N :NH3+ -157:sc= 0.865 (180deg=0.831) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.4 USER MOD Single : A 9 ASN : amide:sc= -0.0163 K(o=-0.016,f=-0.53) USER MOD Single : A 14 GLN : amide:sc= -3.1! K(o=-3.1!,f=-0.51) USER MOD Single : A 20 MET CE :methyl 160:sc= -11.1! (180deg=-12.3!) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 22:sc= 0.579 USER MOD Single : A 30 GLN : amide:sc= 0.0858 K(o=0.086,f=-8.6!) USER MOD Single : A 31 GLN : amide:sc= -0.671 K(o=-0.67,f=-0.028) USER MOD Single : A 32 HIS : no HE2:sc= 0.236 K(o=0.24,f=-8.3!) USER MOD Single : A 33 ASN : amide:sc= -0.69 K(o=-0.69,f=-1.3) USER MOD Single : A 34 GLN : amide:sc= -5.87! C(o=-5.9!,f=-3.5!) USER MOD Single : A 35 SER OG : rot 95:sc= -0.0811 USER MOD Single : A 43 SER OG : rot 128:sc= 1.39 USER MOD Single : A 44 GLN : amide:sc= -3.64 K(o=-3.6,f=-9.3!) USER MOD Single : A 58 ASN : amide:sc= 1.02 K(o=1,f=-0.62) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 0.020 1.487 -2.310 1.00 0.00 N ATOM 2 CA MET A 1 1.355 1.306 -2.938 1.00 0.00 C ATOM 3 C MET A 1 1.606 -0.183 -3.127 1.00 0.00 C ATOM 4 O MET A 1 1.166 -0.998 -2.314 1.00 0.00 O ATOM 5 CB MET A 1 2.435 1.924 -2.046 1.00 0.00 C ATOM 6 CG MET A 1 2.513 3.435 -2.299 1.00 0.00 C ATOM 7 SD MET A 1 4.196 3.871 -2.800 1.00 0.00 S ATOM 8 CE MET A 1 4.178 3.095 -4.437 1.00 0.00 C ATOM 0 H1 MET A 1 -0.336 2.441 -2.521 1.00 0.00 H new ATOM 0 H2 MET A 1 -0.641 0.779 -2.689 1.00 0.00 H new ATOM 0 H3 MET A 1 0.102 1.368 -1.280 1.00 0.00 H new ATOM 0 HA MET A 1 1.386 1.804 -3.907 1.00 0.00 H new ATOM 0 HB2 MET A 1 2.207 1.732 -0.997 1.00 0.00 H new ATOM 0 HB3 MET A 1 3.400 1.461 -2.253 1.00 0.00 H new ATOM 0 HG2 MET A 1 1.804 3.722 -3.075 1.00 0.00 H new ATOM 0 HG3 MET A 1 2.237 3.981 -1.397 1.00 0.00 H new ATOM 0 HE1 MET A 1 5.121 3.296 -4.945 1.00 0.00 H new ATOM 0 HE2 MET A 1 4.046 2.018 -4.328 1.00 0.00 H new ATOM 0 HE3 MET A 1 3.355 3.503 -5.024 1.00 0.00 H new ATOM 18 N LEU A 2 2.285 -0.533 -4.212 1.00 0.00 N ATOM 19 CA LEU A 2 2.551 -1.929 -4.515 1.00 0.00 C ATOM 20 C LEU A 2 3.953 -2.136 -5.069 1.00 0.00 C ATOM 21 O LEU A 2 4.460 -1.297 -5.809 1.00 0.00 O ATOM 22 CB LEU A 2 1.557 -2.373 -5.562 1.00 0.00 C ATOM 23 CG LEU A 2 1.442 -3.878 -5.545 1.00 0.00 C ATOM 24 CD1 LEU A 2 0.213 -4.268 -4.729 1.00 0.00 C ATOM 25 CD2 LEU A 2 1.308 -4.349 -6.985 1.00 0.00 C ATOM 0 H LEU A 2 2.659 0.129 -4.892 1.00 0.00 H new ATOM 0 HA LEU A 2 2.464 -2.505 -3.594 1.00 0.00 H new ATOM 0 HB2 LEU A 2 0.584 -1.922 -5.369 1.00 0.00 H new ATOM 0 HB3 LEU A 2 1.876 -2.034 -6.548 1.00 0.00 H new ATOM 0 HG LEU A 2 2.318 -4.341 -5.091 1.00 0.00 H new ATOM 0 HD11 LEU A 2 0.119 -5.354 -4.709 1.00 0.00 H new ATOM 0 HD12 LEU A 2 0.319 -3.894 -3.711 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -0.678 -3.835 -5.184 1.00 0.00 H new ATOM 0 HD21 LEU A 2 1.223 -5.435 -7.006 1.00 0.00 H new ATOM 0 HD22 LEU A 2 0.417 -3.906 -7.431 1.00 0.00 H new ATOM 0 HD23 LEU A 2 2.188 -4.043 -7.551 1.00 0.00 H new ATOM 37 N MET A 3 4.550 -3.280 -4.749 1.00 0.00 N ATOM 38 CA MET A 3 5.872 -3.609 -5.262 1.00 0.00 C ATOM 39 C MET A 3 5.698 -4.463 -6.512 1.00 0.00 C ATOM 40 O MET A 3 4.849 -5.354 -6.543 1.00 0.00 O ATOM 41 CB MET A 3 6.696 -4.372 -4.214 1.00 0.00 C ATOM 42 CG MET A 3 8.186 -4.123 -4.456 1.00 0.00 C ATOM 43 SD MET A 3 8.711 -5.003 -5.946 1.00 0.00 S ATOM 44 CE MET A 3 10.326 -4.210 -6.108 1.00 0.00 C ATOM 0 H MET A 3 4.141 -3.989 -4.141 1.00 0.00 H new ATOM 0 HA MET A 3 6.409 -2.690 -5.499 1.00 0.00 H new ATOM 0 HB2 MET A 3 6.420 -4.046 -3.211 1.00 0.00 H new ATOM 0 HB3 MET A 3 6.480 -5.439 -4.273 1.00 0.00 H new ATOM 0 HG2 MET A 3 8.374 -3.055 -4.567 1.00 0.00 H new ATOM 0 HG3 MET A 3 8.766 -4.461 -3.598 1.00 0.00 H new ATOM 0 HE1 MET A 3 10.949 -4.789 -6.789 1.00 0.00 H new ATOM 0 HE2 MET A 3 10.198 -3.202 -6.502 1.00 0.00 H new ATOM 0 HE3 MET A 3 10.806 -4.160 -5.131 1.00 0.00 H new ATOM 54 N ILE A 4 6.471 -4.177 -7.548 1.00 0.00 N ATOM 55 CA ILE A 4 6.344 -4.921 -8.792 1.00 0.00 C ATOM 56 C ILE A 4 7.644 -5.588 -9.190 1.00 0.00 C ATOM 57 O ILE A 4 7.694 -6.802 -9.400 1.00 0.00 O ATOM 58 CB ILE A 4 5.922 -3.957 -9.902 1.00 0.00 C ATOM 59 CG1 ILE A 4 4.474 -3.516 -9.663 1.00 0.00 C ATOM 60 CG2 ILE A 4 6.053 -4.624 -11.277 1.00 0.00 C ATOM 61 CD1 ILE A 4 3.517 -4.697 -9.853 1.00 0.00 C ATOM 0 H ILE A 4 7.183 -3.446 -7.554 1.00 0.00 H new ATOM 0 HA ILE A 4 5.598 -5.702 -8.643 1.00 0.00 H new ATOM 0 HB ILE A 4 6.576 -3.085 -9.885 1.00 0.00 H new ATOM 0 HG12 ILE A 4 4.371 -3.115 -8.655 1.00 0.00 H new ATOM 0 HG13 ILE A 4 4.213 -2.714 -10.353 1.00 0.00 H new ATOM 0 HG21 ILE A 4 5.748 -3.922 -12.053 1.00 0.00 H new ATOM 0 HG22 ILE A 4 7.090 -4.918 -11.441 1.00 0.00 H new ATOM 0 HG23 ILE A 4 5.415 -5.507 -11.316 1.00 0.00 H new ATOM 0 HD11 ILE A 4 2.493 -4.367 -9.680 1.00 0.00 H new ATOM 0 HD12 ILE A 4 3.608 -5.079 -10.870 1.00 0.00 H new ATOM 0 HD13 ILE A 4 3.768 -5.487 -9.145 1.00 0.00 H new ATOM 73 N THR A 5 8.677 -4.789 -9.342 1.00 0.00 N ATOM 74 CA THR A 5 9.951 -5.311 -9.775 1.00 0.00 C ATOM 75 C THR A 5 11.038 -4.324 -9.437 1.00 0.00 C ATOM 76 O THR A 5 10.824 -3.377 -8.688 1.00 0.00 O ATOM 77 CB THR A 5 9.909 -5.522 -11.302 1.00 0.00 C ATOM 78 OG1 THR A 5 11.050 -6.263 -11.713 1.00 0.00 O ATOM 79 CG2 THR A 5 9.902 -4.160 -12.005 1.00 0.00 C ATOM 0 H THR A 5 8.659 -3.783 -9.173 1.00 0.00 H new ATOM 0 HA THR A 5 10.154 -6.258 -9.274 1.00 0.00 H new ATOM 0 HB THR A 5 9.007 -6.073 -11.567 1.00 0.00 H new ATOM 0 HG1 THR A 5 11.021 -6.398 -12.683 1.00 0.00 H new ATOM 0 HG21 THR A 5 9.872 -4.308 -13.085 1.00 0.00 H new ATOM 0 HG22 THR A 5 9.025 -3.594 -11.692 1.00 0.00 H new ATOM 0 HG23 THR A 5 10.804 -3.609 -11.739 1.00 0.00 H new ATOM 87 N SER A 6 12.185 -4.534 -10.030 1.00 0.00 N ATOM 88 CA SER A 6 13.298 -3.644 -9.838 1.00 0.00 C ATOM 89 C SER A 6 14.064 -3.555 -11.135 1.00 0.00 C ATOM 90 O SER A 6 14.243 -4.554 -11.838 1.00 0.00 O ATOM 91 CB SER A 6 14.186 -4.120 -8.710 1.00 0.00 C ATOM 92 OG SER A 6 13.414 -4.877 -7.780 1.00 0.00 O ATOM 0 H SER A 6 12.372 -5.319 -10.654 1.00 0.00 H new ATOM 0 HA SER A 6 12.935 -2.655 -9.558 1.00 0.00 H new ATOM 0 HB2 SER A 6 14.998 -4.730 -9.106 1.00 0.00 H new ATOM 0 HB3 SER A 6 14.643 -3.267 -8.209 1.00 0.00 H new ATOM 0 HG SER A 6 13.591 -4.557 -6.871 1.00 0.00 H new ATOM 98 N PHE A 7 14.467 -2.355 -11.480 1.00 0.00 N ATOM 99 CA PHE A 7 15.157 -2.141 -12.730 1.00 0.00 C ATOM 100 C PHE A 7 16.635 -1.882 -12.518 1.00 0.00 C ATOM 101 O PHE A 7 17.027 -1.128 -11.630 1.00 0.00 O ATOM 102 CB PHE A 7 14.485 -0.971 -13.439 1.00 0.00 C ATOM 103 CG PHE A 7 13.092 -1.401 -13.851 1.00 0.00 C ATOM 104 CD1 PHE A 7 12.906 -2.616 -14.511 1.00 0.00 C ATOM 105 CD2 PHE A 7 11.985 -0.592 -13.575 1.00 0.00 C ATOM 106 CE1 PHE A 7 11.628 -3.025 -14.891 1.00 0.00 C ATOM 107 CE2 PHE A 7 10.708 -1.001 -13.964 1.00 0.00 C ATOM 108 CZ PHE A 7 10.529 -2.217 -14.618 1.00 0.00 C ATOM 0 H PHE A 7 14.330 -1.516 -10.916 1.00 0.00 H new ATOM 0 HA PHE A 7 15.093 -3.039 -13.344 1.00 0.00 H new ATOM 0 HB2 PHE A 7 14.435 -0.105 -12.779 1.00 0.00 H new ATOM 0 HB3 PHE A 7 15.064 -0.673 -14.313 1.00 0.00 H new ATOM 0 HD1 PHE A 7 13.757 -3.244 -14.729 1.00 0.00 H new ATOM 0 HD2 PHE A 7 12.118 0.349 -13.061 1.00 0.00 H new ATOM 0 HE1 PHE A 7 11.492 -3.969 -15.397 1.00 0.00 H new ATOM 0 HE2 PHE A 7 9.855 -0.371 -13.757 1.00 0.00 H new ATOM 0 HZ PHE A 7 9.539 -2.532 -14.913 1.00 0.00 H new ATOM 118 N ALA A 8 17.461 -2.516 -13.350 1.00 0.00 N ATOM 119 CA ALA A 8 18.902 -2.338 -13.250 1.00 0.00 C ATOM 120 C ALA A 8 19.236 -0.865 -13.334 1.00 0.00 C ATOM 121 O ALA A 8 20.298 -0.427 -12.890 1.00 0.00 O ATOM 122 CB ALA A 8 19.613 -3.062 -14.390 1.00 0.00 C ATOM 0 H ALA A 8 17.158 -3.149 -14.091 1.00 0.00 H new ATOM 0 HA ALA A 8 19.234 -2.750 -12.297 1.00 0.00 H new ATOM 0 HB1 ALA A 8 20.689 -2.917 -14.298 1.00 0.00 H new ATOM 0 HB2 ALA A 8 19.385 -4.127 -14.343 1.00 0.00 H new ATOM 0 HB3 ALA A 8 19.273 -2.660 -15.344 1.00 0.00 H new ATOM 128 N ASN A 9 18.323 -0.104 -13.923 1.00 0.00 N ATOM 129 CA ASN A 9 18.527 1.321 -14.078 1.00 0.00 C ATOM 130 C ASN A 9 17.273 2.102 -13.741 1.00 0.00 C ATOM 131 O ASN A 9 16.156 1.654 -14.002 1.00 0.00 O ATOM 132 CB ASN A 9 18.937 1.638 -15.508 1.00 0.00 C ATOM 133 CG ASN A 9 20.434 1.425 -15.675 1.00 0.00 C ATOM 134 OD1 ASN A 9 21.228 2.002 -14.931 1.00 0.00 O ATOM 135 ND2 ASN A 9 20.871 0.622 -16.601 1.00 0.00 N ATOM 0 H ASN A 9 17.440 -0.452 -14.298 1.00 0.00 H new ATOM 0 HA ASN A 9 19.317 1.615 -13.387 1.00 0.00 H new ATOM 0 HB2 ASN A 9 18.390 1.000 -16.203 1.00 0.00 H new ATOM 0 HB3 ASN A 9 18.678 2.669 -15.750 1.00 0.00 H new ATOM 0 HD21 ASN A 9 21.873 0.469 -16.712 1.00 0.00 H new ATOM 0 HD22 ASN A 9 20.211 0.145 -17.216 1.00 0.00 H new ATOM 142 N PRO A 10 17.439 3.271 -13.200 1.00 0.00 N ATOM 143 CA PRO A 10 16.301 4.165 -12.854 1.00 0.00 C ATOM 144 C PRO A 10 15.686 4.725 -14.123 1.00 0.00 C ATOM 145 O PRO A 10 14.470 4.814 -14.241 1.00 0.00 O ATOM 146 CB PRO A 10 16.941 5.255 -12.014 1.00 0.00 C ATOM 147 CG PRO A 10 18.334 5.316 -12.521 1.00 0.00 C ATOM 148 CD PRO A 10 18.727 3.884 -12.852 1.00 0.00 C ATOM 0 HA PRO A 10 15.494 3.662 -12.321 1.00 0.00 H new ATOM 0 HB2 PRO A 10 16.428 6.209 -12.137 1.00 0.00 H new ATOM 0 HB3 PRO A 10 16.912 5.012 -10.952 1.00 0.00 H new ATOM 0 HG2 PRO A 10 18.400 5.952 -13.404 1.00 0.00 H new ATOM 0 HG3 PRO A 10 19.003 5.740 -11.772 1.00 0.00 H new ATOM 0 HD2 PRO A 10 19.434 3.839 -13.680 1.00 0.00 H new ATOM 0 HD3 PRO A 10 19.197 3.386 -12.004 1.00 0.00 H new ATOM 156 N ARG A 11 16.536 5.054 -15.098 1.00 0.00 N ATOM 157 CA ARG A 11 16.030 5.534 -16.380 1.00 0.00 C ATOM 158 C ARG A 11 15.162 4.417 -16.909 1.00 0.00 C ATOM 159 O ARG A 11 13.981 4.593 -17.187 1.00 0.00 O ATOM 160 CB ARG A 11 17.166 5.818 -17.373 1.00 0.00 C ATOM 161 CG ARG A 11 18.450 6.150 -16.624 1.00 0.00 C ATOM 162 CD ARG A 11 19.237 7.187 -17.429 1.00 0.00 C ATOM 163 NE ARG A 11 19.381 8.412 -16.653 1.00 0.00 N ATOM 164 CZ ARG A 11 20.045 8.419 -15.501 1.00 0.00 C ATOM 165 NH1 ARG A 11 20.656 7.333 -15.102 1.00 0.00 N ATOM 166 NH2 ARG A 11 20.104 9.507 -14.783 1.00 0.00 N ATOM 0 H ARG A 11 17.552 4.998 -15.027 1.00 0.00 H new ATOM 0 HA ARG A 11 15.487 6.471 -16.254 1.00 0.00 H new ATOM 0 HB2 ARG A 11 17.324 4.950 -18.013 1.00 0.00 H new ATOM 0 HB3 ARG A 11 16.891 6.648 -18.023 1.00 0.00 H new ATOM 0 HG2 ARG A 11 18.219 6.539 -15.632 1.00 0.00 H new ATOM 0 HG3 ARG A 11 19.048 5.250 -16.482 1.00 0.00 H new ATOM 0 HD2 ARG A 11 20.220 6.791 -17.686 1.00 0.00 H new ATOM 0 HD3 ARG A 11 18.723 7.398 -18.367 1.00 0.00 H new ATOM 0 HE ARG A 11 18.966 9.277 -16.999 1.00 0.00 H new ATOM 0 HH11 ARG A 11 20.621 6.489 -15.673 1.00 0.00 H new ATOM 0 HH12 ARG A 11 21.167 7.331 -14.219 1.00 0.00 H new ATOM 0 HH21 ARG A 11 19.640 10.356 -15.105 1.00 0.00 H new ATOM 0 HH22 ARG A 11 20.614 9.508 -13.900 1.00 0.00 H new ATOM 180 N VAL A 12 15.774 3.240 -16.944 1.00 0.00 N ATOM 181 CA VAL A 12 15.096 2.023 -17.336 1.00 0.00 C ATOM 182 C VAL A 12 13.769 1.969 -16.602 1.00 0.00 C ATOM 183 O VAL A 12 12.713 1.687 -17.169 1.00 0.00 O ATOM 184 CB VAL A 12 15.973 0.842 -16.894 1.00 0.00 C ATOM 185 CG1 VAL A 12 15.139 -0.423 -16.681 1.00 0.00 C ATOM 186 CG2 VAL A 12 17.058 0.587 -17.938 1.00 0.00 C ATOM 0 H VAL A 12 16.756 3.108 -16.700 1.00 0.00 H new ATOM 0 HA VAL A 12 14.926 1.985 -18.412 1.00 0.00 H new ATOM 0 HB VAL A 12 16.437 1.099 -15.942 1.00 0.00 H new ATOM 0 HG11 VAL A 12 15.790 -1.240 -16.369 1.00 0.00 H new ATOM 0 HG12 VAL A 12 14.391 -0.240 -15.910 1.00 0.00 H new ATOM 0 HG13 VAL A 12 14.641 -0.692 -17.613 1.00 0.00 H new ATOM 0 HG21 VAL A 12 17.678 -0.251 -17.621 1.00 0.00 H new ATOM 0 HG22 VAL A 12 16.593 0.353 -18.896 1.00 0.00 H new ATOM 0 HG23 VAL A 12 17.678 1.477 -18.043 1.00 0.00 H new ATOM 196 N ALA A 13 13.867 2.244 -15.314 1.00 0.00 N ATOM 197 CA ALA A 13 12.722 2.236 -14.432 1.00 0.00 C ATOM 198 C ALA A 13 11.741 3.331 -14.790 1.00 0.00 C ATOM 199 O ALA A 13 10.597 3.061 -15.152 1.00 0.00 O ATOM 200 CB ALA A 13 13.204 2.441 -12.997 1.00 0.00 C ATOM 0 H ALA A 13 14.746 2.479 -14.853 1.00 0.00 H new ATOM 0 HA ALA A 13 12.212 1.278 -14.535 1.00 0.00 H new ATOM 0 HB1 ALA A 13 12.348 2.437 -12.322 1.00 0.00 H new ATOM 0 HB2 ALA A 13 13.886 1.636 -12.724 1.00 0.00 H new ATOM 0 HB3 ALA A 13 13.722 3.397 -12.920 1.00 0.00 H new ATOM 206 N GLN A 14 12.191 4.564 -14.677 1.00 0.00 N ATOM 207 CA GLN A 14 11.344 5.690 -14.984 1.00 0.00 C ATOM 208 C GLN A 14 10.784 5.522 -16.385 1.00 0.00 C ATOM 209 O GLN A 14 9.643 5.873 -16.646 1.00 0.00 O ATOM 210 CB GLN A 14 12.134 6.988 -14.852 1.00 0.00 C ATOM 211 CG GLN A 14 12.547 7.163 -13.388 1.00 0.00 C ATOM 212 CD GLN A 14 13.847 7.950 -13.308 1.00 0.00 C ATOM 213 OE1 GLN A 14 13.896 9.007 -12.678 1.00 0.00 O ATOM 214 NE2 GLN A 14 14.908 7.501 -13.909 1.00 0.00 N ATOM 0 H GLN A 14 13.135 4.808 -14.376 1.00 0.00 H new ATOM 0 HA GLN A 14 10.513 5.736 -14.280 1.00 0.00 H new ATOM 0 HB2 GLN A 14 13.015 6.961 -15.493 1.00 0.00 H new ATOM 0 HB3 GLN A 14 11.529 7.834 -15.178 1.00 0.00 H new ATOM 0 HG2 GLN A 14 11.762 7.683 -12.839 1.00 0.00 H new ATOM 0 HG3 GLN A 14 12.672 6.188 -12.917 1.00 0.00 H new ATOM 0 HE21 GLN A 14 14.867 6.625 -14.431 1.00 0.00 H new ATOM 0 HE22 GLN A 14 15.782 8.024 -13.859 1.00 0.00 H new ATOM 223 N ALA A 15 11.587 4.942 -17.274 1.00 0.00 N ATOM 224 CA ALA A 15 11.139 4.697 -18.637 1.00 0.00 C ATOM 225 C ALA A 15 9.993 3.693 -18.617 1.00 0.00 C ATOM 226 O ALA A 15 8.998 3.860 -19.321 1.00 0.00 O ATOM 227 CB ALA A 15 12.290 4.152 -19.493 1.00 0.00 C ATOM 0 H ALA A 15 12.540 4.637 -17.076 1.00 0.00 H new ATOM 0 HA ALA A 15 10.799 5.637 -19.072 1.00 0.00 H new ATOM 0 HB1 ALA A 15 11.936 3.975 -20.509 1.00 0.00 H new ATOM 0 HB2 ALA A 15 13.103 4.877 -19.514 1.00 0.00 H new ATOM 0 HB3 ALA A 15 12.650 3.216 -19.066 1.00 0.00 H new ATOM 233 N PHE A 16 10.139 2.655 -17.796 1.00 0.00 N ATOM 234 CA PHE A 16 9.105 1.631 -17.677 1.00 0.00 C ATOM 235 C PHE A 16 7.871 2.214 -17.047 1.00 0.00 C ATOM 236 O PHE A 16 6.802 2.234 -17.641 1.00 0.00 O ATOM 237 CB PHE A 16 9.564 0.474 -16.794 1.00 0.00 C ATOM 238 CG PHE A 16 8.435 -0.526 -16.650 1.00 0.00 C ATOM 239 CD1 PHE A 16 7.956 -1.202 -17.774 1.00 0.00 C ATOM 240 CD2 PHE A 16 7.905 -0.817 -15.386 1.00 0.00 C ATOM 241 CE1 PHE A 16 6.964 -2.178 -17.636 1.00 0.00 C ATOM 242 CE2 PHE A 16 6.904 -1.785 -15.252 1.00 0.00 C ATOM 243 CZ PHE A 16 6.440 -2.469 -16.376 1.00 0.00 C ATOM 0 H PHE A 16 10.958 2.502 -17.207 1.00 0.00 H new ATOM 0 HA PHE A 16 8.898 1.267 -18.684 1.00 0.00 H new ATOM 0 HB2 PHE A 16 10.438 -0.008 -17.232 1.00 0.00 H new ATOM 0 HB3 PHE A 16 9.863 0.846 -15.814 1.00 0.00 H new ATOM 0 HD1 PHE A 16 8.352 -0.971 -18.752 1.00 0.00 H new ATOM 0 HD2 PHE A 16 8.270 -0.294 -14.514 1.00 0.00 H new ATOM 0 HE1 PHE A 16 6.603 -2.707 -18.506 1.00 0.00 H new ATOM 0 HE2 PHE A 16 6.490 -2.003 -14.278 1.00 0.00 H new ATOM 0 HZ PHE A 16 5.675 -3.224 -16.271 1.00 0.00 H new ATOM 253 N VAL A 17 8.026 2.679 -15.823 1.00 0.00 N ATOM 254 CA VAL A 17 6.908 3.250 -15.116 1.00 0.00 C ATOM 255 C VAL A 17 6.315 4.361 -15.959 1.00 0.00 C ATOM 256 O VAL A 17 5.105 4.483 -16.052 1.00 0.00 O ATOM 257 CB VAL A 17 7.356 3.764 -13.757 1.00 0.00 C ATOM 258 CG1 VAL A 17 8.157 2.664 -13.057 1.00 0.00 C ATOM 259 CG2 VAL A 17 8.233 4.986 -13.944 1.00 0.00 C ATOM 0 H VAL A 17 8.906 2.671 -15.307 1.00 0.00 H new ATOM 0 HA VAL A 17 6.144 2.491 -14.944 1.00 0.00 H new ATOM 0 HB VAL A 17 6.488 4.033 -13.155 1.00 0.00 H new ATOM 0 HG11 VAL A 17 8.485 3.019 -12.080 1.00 0.00 H new ATOM 0 HG12 VAL A 17 7.530 1.781 -12.931 1.00 0.00 H new ATOM 0 HG13 VAL A 17 9.027 2.407 -13.661 1.00 0.00 H new ATOM 0 HG21 VAL A 17 8.555 5.355 -12.970 1.00 0.00 H new ATOM 0 HG22 VAL A 17 9.107 4.719 -14.538 1.00 0.00 H new ATOM 0 HG23 VAL A 17 7.669 5.764 -14.459 1.00 0.00 H new ATOM 269 N ASP A 18 7.175 5.141 -16.617 1.00 0.00 N ATOM 270 CA ASP A 18 6.678 6.188 -17.490 1.00 0.00 C ATOM 271 C ASP A 18 5.852 5.505 -18.557 1.00 0.00 C ATOM 272 O ASP A 18 4.738 5.919 -18.868 1.00 0.00 O ATOM 273 CB ASP A 18 7.818 6.980 -18.141 1.00 0.00 C ATOM 274 CG ASP A 18 7.290 7.798 -19.310 1.00 0.00 C ATOM 275 OD1 ASP A 18 6.692 8.831 -19.069 1.00 0.00 O ATOM 276 OD2 ASP A 18 7.501 7.391 -20.438 1.00 0.00 O ATOM 0 H ASP A 18 8.191 5.066 -16.561 1.00 0.00 H new ATOM 0 HA ASP A 18 6.090 6.903 -16.915 1.00 0.00 H new ATOM 0 HB2 ASP A 18 8.279 7.639 -17.405 1.00 0.00 H new ATOM 0 HB3 ASP A 18 8.594 6.297 -18.487 1.00 0.00 H new ATOM 281 N TYR A 19 6.400 4.412 -19.079 1.00 0.00 N ATOM 282 CA TYR A 19 5.694 3.625 -20.071 1.00 0.00 C ATOM 283 C TYR A 19 4.392 3.134 -19.439 1.00 0.00 C ATOM 284 O TYR A 19 3.300 3.416 -19.919 1.00 0.00 O ATOM 285 CB TYR A 19 6.545 2.422 -20.518 1.00 0.00 C ATOM 286 CG TYR A 19 5.631 1.244 -20.716 1.00 0.00 C ATOM 287 CD1 TYR A 19 4.722 1.266 -21.766 1.00 0.00 C ATOM 288 CD2 TYR A 19 5.659 0.160 -19.831 1.00 0.00 C ATOM 289 CE1 TYR A 19 3.834 0.214 -21.944 1.00 0.00 C ATOM 290 CE2 TYR A 19 4.768 -0.906 -20.013 1.00 0.00 C ATOM 291 CZ TYR A 19 3.854 -0.875 -21.076 1.00 0.00 C ATOM 292 OH TYR A 19 2.959 -1.903 -21.268 1.00 0.00 O ATOM 0 H TYR A 19 7.324 4.057 -18.831 1.00 0.00 H new ATOM 0 HA TYR A 19 5.489 4.235 -20.951 1.00 0.00 H new ATOM 0 HB2 TYR A 19 7.072 2.653 -21.444 1.00 0.00 H new ATOM 0 HB3 TYR A 19 7.302 2.193 -19.768 1.00 0.00 H new ATOM 0 HD1 TYR A 19 4.706 2.105 -22.446 1.00 0.00 H new ATOM 0 HD2 TYR A 19 6.363 0.145 -19.012 1.00 0.00 H new ATOM 0 HE1 TYR A 19 3.125 0.240 -22.758 1.00 0.00 H new ATOM 0 HE2 TYR A 19 4.785 -1.748 -19.337 1.00 0.00 H new ATOM 0 HH TYR A 19 3.321 -2.728 -20.884 1.00 0.00 H new ATOM 302 N MET A 20 4.530 2.421 -18.332 1.00 0.00 N ATOM 303 CA MET A 20 3.378 1.917 -17.599 1.00 0.00 C ATOM 304 C MET A 20 2.417 3.066 -17.367 1.00 0.00 C ATOM 305 O MET A 20 1.222 2.975 -17.641 1.00 0.00 O ATOM 306 CB MET A 20 3.839 1.341 -16.269 1.00 0.00 C ATOM 307 CG MET A 20 4.798 0.178 -16.532 1.00 0.00 C ATOM 308 SD MET A 20 4.178 -1.310 -15.720 1.00 0.00 S ATOM 309 CE MET A 20 2.543 -1.332 -16.467 1.00 0.00 C ATOM 0 H MET A 20 5.431 2.178 -17.920 1.00 0.00 H new ATOM 0 HA MET A 20 2.879 1.131 -18.166 1.00 0.00 H new ATOM 0 HB2 MET A 20 4.335 2.111 -15.678 1.00 0.00 H new ATOM 0 HB3 MET A 20 2.981 0.998 -15.691 1.00 0.00 H new ATOM 0 HG2 MET A 20 4.893 0.007 -17.604 1.00 0.00 H new ATOM 0 HG3 MET A 20 5.793 0.421 -16.158 1.00 0.00 H new ATOM 0 HE1 MET A 20 2.121 -2.334 -16.389 1.00 0.00 H new ATOM 0 HE2 MET A 20 1.896 -0.625 -15.948 1.00 0.00 H new ATOM 0 HE3 MET A 20 2.619 -1.051 -17.517 1.00 0.00 H new ATOM 319 N ALA A 21 2.973 4.164 -16.886 1.00 0.00 N ATOM 320 CA ALA A 21 2.201 5.360 -16.637 1.00 0.00 C ATOM 321 C ALA A 21 1.559 5.809 -17.938 1.00 0.00 C ATOM 322 O ALA A 21 0.439 6.312 -17.951 1.00 0.00 O ATOM 323 CB ALA A 21 3.119 6.450 -16.092 1.00 0.00 C ATOM 0 H ALA A 21 3.964 4.248 -16.660 1.00 0.00 H new ATOM 0 HA ALA A 21 1.421 5.160 -15.902 1.00 0.00 H new ATOM 0 HB1 ALA A 21 2.539 7.353 -15.903 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.575 6.110 -15.162 1.00 0.00 H new ATOM 0 HB3 ALA A 21 3.900 6.666 -16.821 1.00 0.00 H new ATOM 329 N THR A 22 2.264 5.577 -19.042 1.00 0.00 N ATOM 330 CA THR A 22 1.749 5.912 -20.343 1.00 0.00 C ATOM 331 C THR A 22 0.530 5.030 -20.582 1.00 0.00 C ATOM 332 O THR A 22 -0.462 5.448 -21.181 1.00 0.00 O ATOM 333 CB THR A 22 2.858 5.669 -21.377 1.00 0.00 C ATOM 334 OG1 THR A 22 3.137 6.871 -22.083 1.00 0.00 O ATOM 335 CG2 THR A 22 2.450 4.581 -22.364 1.00 0.00 C ATOM 0 H THR A 22 3.194 5.157 -19.049 1.00 0.00 H new ATOM 0 HA THR A 22 1.448 6.956 -20.423 1.00 0.00 H new ATOM 0 HB THR A 22 3.752 5.342 -20.847 1.00 0.00 H new ATOM 0 HG1 THR A 22 3.846 6.708 -22.739 1.00 0.00 H new ATOM 0 HG21 THR A 22 3.251 4.426 -23.087 1.00 0.00 H new ATOM 0 HG22 THR A 22 2.263 3.652 -21.825 1.00 0.00 H new ATOM 0 HG23 THR A 22 1.543 4.886 -22.887 1.00 0.00 H new ATOM 343 N GLN A 23 0.612 3.814 -20.044 1.00 0.00 N ATOM 344 CA GLN A 23 -0.483 2.861 -20.123 1.00 0.00 C ATOM 345 C GLN A 23 -1.507 3.222 -19.064 1.00 0.00 C ATOM 346 O GLN A 23 -2.491 2.509 -18.855 1.00 0.00 O ATOM 347 CB GLN A 23 0.013 1.439 -19.862 1.00 0.00 C ATOM 348 CG GLN A 23 0.994 1.015 -20.959 1.00 0.00 C ATOM 349 CD GLN A 23 0.311 0.068 -21.942 1.00 0.00 C ATOM 350 OE1 GLN A 23 -0.782 0.366 -22.434 1.00 0.00 O ATOM 351 NE2 GLN A 23 0.875 -1.060 -22.251 1.00 0.00 N ATOM 0 H GLN A 23 1.433 3.468 -19.547 1.00 0.00 H new ATOM 0 HA GLN A 23 -0.918 2.901 -21.121 1.00 0.00 H new ATOM 0 HB2 GLN A 23 0.500 1.388 -18.888 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -0.831 0.750 -19.832 1.00 0.00 H new ATOM 0 HG2 GLN A 23 1.362 1.895 -21.487 1.00 0.00 H new ATOM 0 HG3 GLN A 23 1.860 0.525 -20.513 1.00 0.00 H new ATOM 0 HE21 GLN A 23 1.778 -1.307 -21.845 1.00 0.00 H new ATOM 0 HE22 GLN A 23 0.415 -1.699 -22.900 1.00 0.00 H new ATOM 360 N GLY A 24 -1.239 4.324 -18.375 1.00 0.00 N ATOM 361 CA GLY A 24 -2.105 4.783 -17.305 1.00 0.00 C ATOM 362 C GLY A 24 -1.808 3.997 -16.045 1.00 0.00 C ATOM 363 O GLY A 24 -2.532 4.069 -15.055 1.00 0.00 O ATOM 0 H GLY A 24 -0.425 4.916 -18.542 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -1.950 5.847 -17.128 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -3.150 4.656 -17.588 1.00 0.00 H new ATOM 367 N VAL A 25 -0.725 3.249 -16.113 1.00 0.00 N ATOM 368 CA VAL A 25 -0.280 2.424 -15.012 1.00 0.00 C ATOM 369 C VAL A 25 0.851 3.115 -14.297 1.00 0.00 C ATOM 370 O VAL A 25 1.974 3.179 -14.782 1.00 0.00 O ATOM 371 CB VAL A 25 0.172 1.086 -15.575 1.00 0.00 C ATOM 372 CG1 VAL A 25 0.223 0.064 -14.461 1.00 0.00 C ATOM 373 CG2 VAL A 25 -0.811 0.623 -16.660 1.00 0.00 C ATOM 0 H VAL A 25 -0.127 3.197 -16.938 1.00 0.00 H new ATOM 0 HA VAL A 25 -1.086 2.261 -14.297 1.00 0.00 H new ATOM 0 HB VAL A 25 1.164 1.193 -16.014 1.00 0.00 H new ATOM 0 HG11 VAL A 25 0.547 -0.896 -14.863 1.00 0.00 H new ATOM 0 HG12 VAL A 25 0.927 0.394 -13.697 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -0.768 -0.043 -14.020 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -0.484 -0.336 -17.062 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -1.806 0.516 -16.228 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -0.842 1.361 -17.462 1.00 0.00 H new ATOM 383 N ILE A 26 0.525 3.664 -13.155 1.00 0.00 N ATOM 384 CA ILE A 26 1.490 4.408 -12.391 1.00 0.00 C ATOM 385 C ILE A 26 2.418 3.539 -11.575 1.00 0.00 C ATOM 386 O ILE A 26 2.023 2.961 -10.561 1.00 0.00 O ATOM 387 CB ILE A 26 0.787 5.353 -11.439 1.00 0.00 C ATOM 388 CG1 ILE A 26 -0.497 5.890 -12.081 1.00 0.00 C ATOM 389 CG2 ILE A 26 1.745 6.488 -11.125 1.00 0.00 C ATOM 390 CD1 ILE A 26 -1.638 4.896 -11.833 1.00 0.00 C ATOM 0 H ILE A 26 -0.403 3.609 -12.734 1.00 0.00 H new ATOM 0 HA ILE A 26 2.089 4.947 -13.125 1.00 0.00 H new ATOM 0 HB ILE A 26 0.506 4.836 -10.522 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -0.749 6.863 -11.660 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -0.350 6.034 -13.151 1.00 0.00 H new ATOM 0 HG21 ILE A 26 1.267 7.188 -10.440 1.00 0.00 H new ATOM 0 HG22 ILE A 26 2.647 6.086 -10.663 1.00 0.00 H new ATOM 0 HG23 ILE A 26 2.010 7.006 -12.047 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -2.554 5.273 -12.288 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -1.384 3.932 -12.275 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -1.788 4.775 -10.760 1.00 0.00 H new ATOM 402 N LEU A 27 3.671 3.535 -11.970 1.00 0.00 N ATOM 403 CA LEU A 27 4.683 2.836 -11.220 1.00 0.00 C ATOM 404 C LEU A 27 5.541 3.889 -10.562 1.00 0.00 C ATOM 405 O LEU A 27 5.143 5.052 -10.494 1.00 0.00 O ATOM 406 CB LEU A 27 5.553 1.949 -12.093 1.00 0.00 C ATOM 407 CG LEU A 27 4.960 0.550 -12.134 1.00 0.00 C ATOM 408 CD1 LEU A 27 4.633 0.204 -13.576 1.00 0.00 C ATOM 409 CD2 LEU A 27 5.986 -0.439 -11.570 1.00 0.00 C ATOM 0 H LEU A 27 4.011 4.009 -12.807 1.00 0.00 H new ATOM 0 HA LEU A 27 4.201 2.179 -10.496 1.00 0.00 H new ATOM 0 HB2 LEU A 27 5.616 2.360 -13.101 1.00 0.00 H new ATOM 0 HB3 LEU A 27 6.569 1.915 -11.699 1.00 0.00 H new ATOM 0 HG LEU A 27 4.050 0.499 -11.536 1.00 0.00 H new ATOM 0 HD11 LEU A 27 4.206 -0.798 -13.622 1.00 0.00 H new ATOM 0 HD12 LEU A 27 3.914 0.923 -13.969 1.00 0.00 H new ATOM 0 HD13 LEU A 27 5.544 0.238 -14.174 1.00 0.00 H new ATOM 0 HD21 LEU A 27 5.571 -1.447 -11.594 1.00 0.00 H new ATOM 0 HD22 LEU A 27 6.893 -0.405 -12.173 1.00 0.00 H new ATOM 0 HD23 LEU A 27 6.224 -0.169 -10.541 1.00 0.00 H new ATOM 421 N THR A 28 6.716 3.507 -10.118 1.00 0.00 N ATOM 422 CA THR A 28 7.623 4.448 -9.498 1.00 0.00 C ATOM 423 C THR A 28 8.868 3.707 -9.046 1.00 0.00 C ATOM 424 O THR A 28 8.818 2.500 -8.790 1.00 0.00 O ATOM 425 CB THR A 28 6.958 5.132 -8.290 1.00 0.00 C ATOM 426 OG1 THR A 28 6.067 6.146 -8.735 1.00 0.00 O ATOM 427 CG2 THR A 28 8.018 5.769 -7.389 1.00 0.00 C ATOM 0 H THR A 28 7.067 2.551 -10.174 1.00 0.00 H new ATOM 0 HA THR A 28 7.888 5.218 -10.223 1.00 0.00 H new ATOM 0 HB THR A 28 6.409 4.376 -7.729 1.00 0.00 H new ATOM 0 HG1 THR A 28 5.803 5.966 -9.661 1.00 0.00 H new ATOM 0 HG21 THR A 28 7.533 6.249 -6.539 1.00 0.00 H new ATOM 0 HG22 THR A 28 8.701 4.999 -7.030 1.00 0.00 H new ATOM 0 HG23 THR A 28 8.577 6.514 -7.955 1.00 0.00 H new ATOM 435 N ILE A 29 9.973 4.425 -8.949 1.00 0.00 N ATOM 436 CA ILE A 29 11.225 3.822 -8.529 1.00 0.00 C ATOM 437 C ILE A 29 11.393 3.984 -7.021 1.00 0.00 C ATOM 438 O ILE A 29 11.392 5.102 -6.505 1.00 0.00 O ATOM 439 CB ILE A 29 12.392 4.481 -9.275 1.00 0.00 C ATOM 440 CG1 ILE A 29 11.874 5.221 -10.515 1.00 0.00 C ATOM 441 CG2 ILE A 29 13.387 3.415 -9.724 1.00 0.00 C ATOM 442 CD1 ILE A 29 11.193 4.231 -11.471 1.00 0.00 C ATOM 0 H ILE A 29 10.029 5.423 -9.155 1.00 0.00 H new ATOM 0 HA ILE A 29 11.215 2.758 -8.767 1.00 0.00 H new ATOM 0 HB ILE A 29 12.879 5.186 -8.602 1.00 0.00 H new ATOM 0 HG12 ILE A 29 11.168 5.996 -10.217 1.00 0.00 H new ATOM 0 HG13 ILE A 29 12.700 5.720 -11.022 1.00 0.00 H new ATOM 0 HG21 ILE A 29 14.214 3.889 -10.253 1.00 0.00 H new ATOM 0 HG22 ILE A 29 13.771 2.885 -8.852 1.00 0.00 H new ATOM 0 HG23 ILE A 29 12.889 2.709 -10.388 1.00 0.00 H new ATOM 0 HD11 ILE A 29 10.828 4.765 -12.348 1.00 0.00 H new ATOM 0 HD12 ILE A 29 11.911 3.472 -11.781 1.00 0.00 H new ATOM 0 HD13 ILE A 29 10.355 3.753 -10.963 1.00 0.00 H new ATOM 454 N GLN A 30 11.520 2.864 -6.322 1.00 0.00 N ATOM 455 CA GLN A 30 11.671 2.878 -4.870 1.00 0.00 C ATOM 456 C GLN A 30 13.137 2.772 -4.476 1.00 0.00 C ATOM 457 O GLN A 30 13.968 2.270 -5.237 1.00 0.00 O ATOM 458 CB GLN A 30 10.885 1.718 -4.245 1.00 0.00 C ATOM 459 CG GLN A 30 9.637 2.256 -3.543 1.00 0.00 C ATOM 460 CD GLN A 30 10.029 3.196 -2.404 1.00 0.00 C ATOM 461 OE1 GLN A 30 11.197 3.249 -2.005 1.00 0.00 O ATOM 462 NE2 GLN A 30 9.116 3.935 -1.848 1.00 0.00 N ATOM 0 H GLN A 30 11.522 1.932 -6.736 1.00 0.00 H new ATOM 0 HA GLN A 30 11.277 3.824 -4.498 1.00 0.00 H new ATOM 0 HB2 GLN A 30 10.600 1.003 -5.016 1.00 0.00 H new ATOM 0 HB3 GLN A 30 11.513 1.184 -3.532 1.00 0.00 H new ATOM 0 HG2 GLN A 30 9.009 2.785 -4.260 1.00 0.00 H new ATOM 0 HG3 GLN A 30 9.046 1.427 -3.152 1.00 0.00 H new ATOM 0 HE21 GLN A 30 8.152 3.890 -2.179 1.00 0.00 H new ATOM 0 HE22 GLN A 30 9.363 4.560 -1.081 1.00 0.00 H new ATOM 471 N GLN A 31 13.450 3.259 -3.284 1.00 0.00 N ATOM 472 CA GLN A 31 14.817 3.222 -2.792 1.00 0.00 C ATOM 473 C GLN A 31 15.031 1.973 -1.937 1.00 0.00 C ATOM 474 O GLN A 31 14.368 1.787 -0.918 1.00 0.00 O ATOM 475 CB GLN A 31 15.106 4.481 -1.962 1.00 0.00 C ATOM 476 CG GLN A 31 16.511 4.390 -1.354 1.00 0.00 C ATOM 477 CD GLN A 31 17.488 5.227 -2.165 1.00 0.00 C ATOM 478 OE1 GLN A 31 18.410 5.826 -1.607 1.00 0.00 O ATOM 479 NE2 GLN A 31 17.344 5.306 -3.455 1.00 0.00 N ATOM 0 H GLN A 31 12.779 3.682 -2.643 1.00 0.00 H new ATOM 0 HA GLN A 31 15.500 3.190 -3.641 1.00 0.00 H new ATOM 0 HB2 GLN A 31 15.028 5.368 -2.591 1.00 0.00 H new ATOM 0 HB3 GLN A 31 14.363 4.585 -1.171 1.00 0.00 H new ATOM 0 HG2 GLN A 31 16.492 4.739 -0.321 1.00 0.00 H new ATOM 0 HG3 GLN A 31 16.840 3.351 -1.334 1.00 0.00 H new ATOM 0 HE21 GLN A 31 16.580 4.810 -3.914 1.00 0.00 H new ATOM 0 HE22 GLN A 31 17.995 5.864 -4.008 1.00 0.00 H new ATOM 488 N HIS A 32 15.966 1.129 -2.358 1.00 0.00 N ATOM 489 CA HIS A 32 16.279 -0.100 -1.634 1.00 0.00 C ATOM 490 C HIS A 32 17.746 -0.437 -1.845 1.00 0.00 C ATOM 491 O HIS A 32 18.546 -0.455 -0.910 1.00 0.00 O ATOM 492 CB HIS A 32 15.419 -1.255 -2.158 1.00 0.00 C ATOM 493 CG HIS A 32 14.161 -1.373 -1.348 1.00 0.00 C ATOM 494 ND1 HIS A 32 12.981 -1.871 -1.881 1.00 0.00 N ATOM 495 CD2 HIS A 32 13.886 -1.085 -0.036 1.00 0.00 C ATOM 496 CE1 HIS A 32 12.062 -1.868 -0.900 1.00 0.00 C ATOM 497 NE2 HIS A 32 12.559 -1.394 0.244 1.00 0.00 N ATOM 0 H HIS A 32 16.523 1.273 -3.200 1.00 0.00 H new ATOM 0 HA HIS A 32 16.073 0.045 -0.574 1.00 0.00 H new ATOM 0 HB2 HIS A 32 15.171 -1.087 -3.206 1.00 0.00 H new ATOM 0 HB3 HIS A 32 15.981 -2.188 -2.109 1.00 0.00 H new ATOM 0 HD1 HIS A 32 12.837 -2.182 -2.842 1.00 0.00 H new ATOM 0 HD2 HIS A 32 14.593 -0.680 0.673 1.00 0.00 H new ATOM 0 HE1 HIS A 32 11.044 -2.208 -1.023 1.00 0.00 H new ATOM 505 N ASN A 33 18.077 -0.684 -3.100 1.00 0.00 N ATOM 506 CA ASN A 33 19.441 -1.004 -3.500 1.00 0.00 C ATOM 507 C ASN A 33 19.561 -0.785 -4.997 1.00 0.00 C ATOM 508 O ASN A 33 20.562 -0.265 -5.488 1.00 0.00 O ATOM 509 CB ASN A 33 19.779 -2.456 -3.153 1.00 0.00 C ATOM 510 CG ASN A 33 20.991 -2.923 -3.958 1.00 0.00 C ATOM 511 OD1 ASN A 33 20.955 -3.990 -4.571 1.00 0.00 O ATOM 512 ND2 ASN A 33 22.066 -2.187 -3.995 1.00 0.00 N ATOM 0 H ASN A 33 17.410 -0.669 -3.872 1.00 0.00 H new ATOM 0 HA ASN A 33 20.141 -0.361 -2.966 1.00 0.00 H new ATOM 0 HB2 ASN A 33 19.986 -2.544 -2.086 1.00 0.00 H new ATOM 0 HB3 ASN A 33 18.923 -3.097 -3.365 1.00 0.00 H new ATOM 0 HD21 ASN A 33 22.877 -2.495 -4.532 1.00 0.00 H new ATOM 0 HD22 ASN A 33 22.096 -1.303 -3.487 1.00 0.00 H new ATOM 519 N GLN A 34 18.501 -1.159 -5.703 1.00 0.00 N ATOM 520 CA GLN A 34 18.426 -0.989 -7.148 1.00 0.00 C ATOM 521 C GLN A 34 17.132 -0.244 -7.468 1.00 0.00 C ATOM 522 O GLN A 34 16.358 0.061 -6.560 1.00 0.00 O ATOM 523 CB GLN A 34 18.441 -2.351 -7.863 1.00 0.00 C ATOM 524 CG GLN A 34 18.539 -3.498 -6.840 1.00 0.00 C ATOM 525 CD GLN A 34 17.223 -3.639 -6.077 1.00 0.00 C ATOM 526 OE1 GLN A 34 17.144 -4.387 -5.104 1.00 0.00 O ATOM 527 NE2 GLN A 34 16.183 -2.957 -6.462 1.00 0.00 N ATOM 0 H GLN A 34 17.672 -1.587 -5.291 1.00 0.00 H new ATOM 0 HA GLN A 34 19.290 -0.424 -7.497 1.00 0.00 H new ATOM 0 HB2 GLN A 34 17.536 -2.465 -8.460 1.00 0.00 H new ATOM 0 HB3 GLN A 34 19.285 -2.397 -8.552 1.00 0.00 H new ATOM 0 HG2 GLN A 34 18.773 -4.432 -7.351 1.00 0.00 H new ATOM 0 HG3 GLN A 34 19.353 -3.304 -6.142 1.00 0.00 H new ATOM 0 HE21 GLN A 34 16.250 -2.337 -7.269 1.00 0.00 H new ATOM 0 HE22 GLN A 34 15.301 -3.043 -5.956 1.00 0.00 H new ATOM 536 N SER A 35 16.892 0.040 -8.737 1.00 0.00 N ATOM 537 CA SER A 35 15.677 0.749 -9.131 1.00 0.00 C ATOM 538 C SER A 35 14.433 -0.095 -8.882 1.00 0.00 C ATOM 539 O SER A 35 13.762 -0.514 -9.830 1.00 0.00 O ATOM 540 CB SER A 35 15.758 1.138 -10.604 1.00 0.00 C ATOM 541 OG SER A 35 17.085 1.555 -10.907 1.00 0.00 O ATOM 0 H SER A 35 17.513 -0.205 -9.508 1.00 0.00 H new ATOM 0 HA SER A 35 15.599 1.648 -8.520 1.00 0.00 H new ATOM 0 HB2 SER A 35 15.478 0.292 -11.232 1.00 0.00 H new ATOM 0 HB3 SER A 35 15.054 1.942 -10.819 1.00 0.00 H new ATOM 0 HG SER A 35 17.590 0.799 -11.273 1.00 0.00 H new ATOM 547 N ASP A 36 14.099 -0.315 -7.607 1.00 0.00 N ATOM 548 CA ASP A 36 12.892 -1.070 -7.288 1.00 0.00 C ATOM 549 C ASP A 36 11.736 -0.321 -7.892 1.00 0.00 C ATOM 550 O ASP A 36 11.637 0.899 -7.755 1.00 0.00 O ATOM 551 CB ASP A 36 12.657 -1.197 -5.778 1.00 0.00 C ATOM 552 CG ASP A 36 13.110 -2.550 -5.240 1.00 0.00 C ATOM 553 OD1 ASP A 36 13.762 -3.280 -5.961 1.00 0.00 O ATOM 554 OD2 ASP A 36 12.793 -2.839 -4.102 1.00 0.00 O ATOM 0 H ASP A 36 14.633 0.010 -6.801 1.00 0.00 H new ATOM 0 HA ASP A 36 12.994 -2.081 -7.683 1.00 0.00 H new ATOM 0 HB2 ASP A 36 13.194 -0.403 -5.260 1.00 0.00 H new ATOM 0 HB3 ASP A 36 11.597 -1.058 -5.563 1.00 0.00 H new ATOM 559 N VAL A 37 10.889 -1.034 -8.578 1.00 0.00 N ATOM 560 CA VAL A 37 9.765 -0.416 -9.233 1.00 0.00 C ATOM 561 C VAL A 37 8.469 -0.832 -8.566 1.00 0.00 C ATOM 562 O VAL A 37 8.118 -2.014 -8.526 1.00 0.00 O ATOM 563 CB VAL A 37 9.764 -0.794 -10.712 1.00 0.00 C ATOM 564 CG1 VAL A 37 9.559 0.466 -11.552 1.00 0.00 C ATOM 565 CG2 VAL A 37 11.109 -1.427 -11.079 1.00 0.00 C ATOM 0 H VAL A 37 10.953 -2.045 -8.700 1.00 0.00 H new ATOM 0 HA VAL A 37 9.851 0.667 -9.149 1.00 0.00 H new ATOM 0 HB VAL A 37 8.960 -1.505 -10.906 1.00 0.00 H new ATOM 0 HG11 VAL A 37 9.557 0.202 -12.610 1.00 0.00 H new ATOM 0 HG12 VAL A 37 8.606 0.926 -11.291 1.00 0.00 H new ATOM 0 HG13 VAL A 37 10.367 1.170 -11.355 1.00 0.00 H new ATOM 0 HG21 VAL A 37 11.108 -1.697 -12.135 1.00 0.00 H new ATOM 0 HG22 VAL A 37 11.911 -0.714 -10.887 1.00 0.00 H new ATOM 0 HG23 VAL A 37 11.267 -2.321 -10.476 1.00 0.00 H new ATOM 575 N TRP A 38 7.769 0.155 -8.036 1.00 0.00 N ATOM 576 CA TRP A 38 6.513 -0.092 -7.359 1.00 0.00 C ATOM 577 C TRP A 38 5.347 0.326 -8.238 1.00 0.00 C ATOM 578 O TRP A 38 5.496 1.173 -9.119 1.00 0.00 O ATOM 579 CB TRP A 38 6.463 0.695 -6.050 1.00 0.00 C ATOM 580 CG TRP A 38 7.246 -0.012 -5.004 1.00 0.00 C ATOM 581 CD1 TRP A 38 8.543 -0.385 -5.088 1.00 0.00 C ATOM 582 CD2 TRP A 38 6.784 -0.426 -3.707 1.00 0.00 C ATOM 583 NE1 TRP A 38 8.896 -1.018 -3.907 1.00 0.00 N ATOM 584 CE2 TRP A 38 7.835 -1.067 -3.024 1.00 0.00 C ATOM 585 CE3 TRP A 38 5.548 -0.311 -3.077 1.00 0.00 C ATOM 586 CZ2 TRP A 38 7.661 -1.571 -1.735 1.00 0.00 C ATOM 587 CZ3 TRP A 38 5.363 -0.808 -1.795 1.00 0.00 C ATOM 588 CH2 TRP A 38 6.412 -1.444 -1.118 1.00 0.00 C ATOM 0 H TRP A 38 8.051 1.135 -8.062 1.00 0.00 H new ATOM 0 HA TRP A 38 6.439 -1.159 -7.148 1.00 0.00 H new ATOM 0 HB2 TRP A 38 6.865 1.697 -6.202 1.00 0.00 H new ATOM 0 HB3 TRP A 38 5.429 0.812 -5.725 1.00 0.00 H new ATOM 0 HD1 TRP A 38 9.194 -0.218 -5.933 1.00 0.00 H new ATOM 0 HE1 TRP A 38 9.822 -1.399 -3.714 1.00 0.00 H new ATOM 0 HE3 TRP A 38 4.727 0.168 -3.590 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 8.479 -2.053 -1.220 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 4.401 -0.704 -1.314 1.00 0.00 H new ATOM 0 HH2 TRP A 38 6.257 -1.835 -0.123 1.00 0.00 H new ATOM 599 N LEU A 39 4.190 -0.260 -7.972 1.00 0.00 N ATOM 600 CA LEU A 39 2.978 0.055 -8.717 1.00 0.00 C ATOM 601 C LEU A 39 2.053 0.879 -7.848 1.00 0.00 C ATOM 602 O LEU A 39 1.818 0.557 -6.680 1.00 0.00 O ATOM 603 CB LEU A 39 2.254 -1.231 -9.120 1.00 0.00 C ATOM 604 CG LEU A 39 1.657 -1.120 -10.517 1.00 0.00 C ATOM 605 CD1 LEU A 39 0.696 -2.275 -10.720 1.00 0.00 C ATOM 606 CD2 LEU A 39 0.867 0.171 -10.670 1.00 0.00 C ATOM 0 H LEU A 39 4.063 -0.961 -7.242 1.00 0.00 H new ATOM 0 HA LEU A 39 3.253 0.613 -9.612 1.00 0.00 H new ATOM 0 HB2 LEU A 39 2.951 -2.068 -9.086 1.00 0.00 H new ATOM 0 HB3 LEU A 39 1.463 -1.445 -8.401 1.00 0.00 H new ATOM 0 HG LEU A 39 2.468 -1.135 -11.245 1.00 0.00 H new ATOM 0 HD11 LEU A 39 0.258 -2.213 -11.716 1.00 0.00 H new ATOM 0 HD12 LEU A 39 1.234 -3.218 -10.618 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -0.095 -2.226 -9.972 1.00 0.00 H new ATOM 0 HD21 LEU A 39 0.451 0.226 -11.676 1.00 0.00 H new ATOM 0 HD22 LEU A 39 0.057 0.190 -9.941 1.00 0.00 H new ATOM 0 HD23 LEU A 39 1.526 1.023 -10.503 1.00 0.00 H new ATOM 618 N ALA A 40 1.508 1.923 -8.430 1.00 0.00 N ATOM 619 CA ALA A 40 0.574 2.771 -7.725 1.00 0.00 C ATOM 620 C ALA A 40 -0.809 2.316 -8.115 1.00 0.00 C ATOM 621 O ALA A 40 -1.677 2.104 -7.273 1.00 0.00 O ATOM 622 CB ALA A 40 0.782 4.233 -8.107 1.00 0.00 C ATOM 0 H ALA A 40 1.696 2.206 -9.392 1.00 0.00 H new ATOM 0 HA ALA A 40 0.720 2.696 -6.647 1.00 0.00 H new ATOM 0 HB1 ALA A 40 0.069 4.855 -7.566 1.00 0.00 H new ATOM 0 HB2 ALA A 40 1.797 4.536 -7.849 1.00 0.00 H new ATOM 0 HB3 ALA A 40 0.628 4.354 -9.179 1.00 0.00 H new ATOM 628 N ASP A 41 -0.980 2.106 -9.411 1.00 0.00 N ATOM 629 CA ASP A 41 -2.236 1.608 -9.926 1.00 0.00 C ATOM 630 C ASP A 41 -2.363 0.148 -9.534 1.00 0.00 C ATOM 631 O ASP A 41 -2.332 -0.725 -10.386 1.00 0.00 O ATOM 632 CB ASP A 41 -2.278 1.717 -11.456 1.00 0.00 C ATOM 633 CG ASP A 41 -3.706 1.993 -11.912 1.00 0.00 C ATOM 634 OD1 ASP A 41 -4.613 1.407 -11.346 1.00 0.00 O ATOM 635 OD2 ASP A 41 -3.879 2.781 -12.819 1.00 0.00 O ATOM 0 H ASP A 41 -0.265 2.273 -10.119 1.00 0.00 H new ATOM 0 HA ASP A 41 -3.054 2.198 -9.513 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -1.618 2.517 -11.792 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -1.914 0.793 -11.906 1.00 0.00 H new ATOM 640 N GLU A 42 -2.466 -0.125 -8.245 1.00 0.00 N ATOM 641 CA GLU A 42 -2.563 -1.502 -7.787 1.00 0.00 C ATOM 642 C GLU A 42 -3.534 -2.292 -8.642 1.00 0.00 C ATOM 643 O GLU A 42 -3.348 -3.487 -8.864 1.00 0.00 O ATOM 644 CB GLU A 42 -2.948 -1.540 -6.316 1.00 0.00 C ATOM 645 CG GLU A 42 -1.662 -1.401 -5.508 1.00 0.00 C ATOM 646 CD GLU A 42 -1.954 -0.887 -4.105 1.00 0.00 C ATOM 647 OE1 GLU A 42 -2.672 -1.553 -3.384 1.00 0.00 O ATOM 648 OE2 GLU A 42 -1.458 0.172 -3.768 1.00 0.00 O ATOM 0 H GLU A 42 -2.485 0.577 -7.505 1.00 0.00 H new ATOM 0 HA GLU A 42 -1.587 -1.975 -7.891 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -3.640 -0.732 -6.079 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -3.454 -2.475 -6.075 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -1.159 -2.366 -5.449 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -0.981 -0.718 -6.015 1.00 0.00 H new ATOM 655 N SER A 43 -4.529 -1.617 -9.181 1.00 0.00 N ATOM 656 CA SER A 43 -5.461 -2.274 -10.073 1.00 0.00 C ATOM 657 C SER A 43 -4.658 -2.955 -11.170 1.00 0.00 C ATOM 658 O SER A 43 -5.038 -3.991 -11.717 1.00 0.00 O ATOM 659 CB SER A 43 -6.356 -1.215 -10.699 1.00 0.00 C ATOM 660 OG SER A 43 -6.166 0.018 -10.014 1.00 0.00 O ATOM 0 H SER A 43 -4.712 -0.627 -9.020 1.00 0.00 H new ATOM 0 HA SER A 43 -6.067 -3.003 -9.536 1.00 0.00 H new ATOM 0 HB2 SER A 43 -6.118 -1.099 -11.756 1.00 0.00 H new ATOM 0 HB3 SER A 43 -7.400 -1.522 -10.639 1.00 0.00 H new ATOM 0 HG SER A 43 -5.969 0.726 -10.663 1.00 0.00 H new ATOM 666 N GLN A 44 -3.534 -2.325 -11.465 1.00 0.00 N ATOM 667 CA GLN A 44 -2.607 -2.775 -12.482 1.00 0.00 C ATOM 668 C GLN A 44 -1.542 -3.693 -11.898 1.00 0.00 C ATOM 669 O GLN A 44 -0.722 -4.242 -12.628 1.00 0.00 O ATOM 670 CB GLN A 44 -1.935 -1.550 -13.085 1.00 0.00 C ATOM 671 CG GLN A 44 -2.954 -0.682 -13.835 1.00 0.00 C ATOM 672 CD GLN A 44 -4.034 -1.529 -14.500 1.00 0.00 C ATOM 673 OE1 GLN A 44 -4.922 -2.051 -13.826 1.00 0.00 O ATOM 674 NE2 GLN A 44 -4.017 -1.687 -15.790 1.00 0.00 N ATOM 0 H GLN A 44 -3.237 -1.470 -10.994 1.00 0.00 H new ATOM 0 HA GLN A 44 -3.156 -3.337 -13.238 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -1.462 -0.964 -12.297 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -1.145 -1.862 -13.768 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -3.417 0.018 -13.140 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -2.440 -0.088 -14.591 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -3.281 -1.254 -16.347 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -4.740 -2.244 -16.245 1.00 0.00 H new ATOM 683 N ALA A 45 -1.552 -3.845 -10.583 1.00 0.00 N ATOM 684 CA ALA A 45 -0.581 -4.694 -9.892 1.00 0.00 C ATOM 685 C ALA A 45 -0.247 -5.909 -10.716 1.00 0.00 C ATOM 686 O ALA A 45 0.870 -6.068 -11.214 1.00 0.00 O ATOM 687 CB ALA A 45 -1.201 -5.169 -8.598 1.00 0.00 C ATOM 0 H ALA A 45 -2.224 -3.390 -9.965 1.00 0.00 H new ATOM 0 HA ALA A 45 0.327 -4.117 -9.718 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -0.492 -5.804 -8.067 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -1.453 -4.309 -7.978 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -2.106 -5.737 -8.815 1.00 0.00 H new ATOM 693 N GLU A 46 -1.243 -6.745 -10.856 1.00 0.00 N ATOM 694 CA GLU A 46 -1.120 -7.962 -11.623 1.00 0.00 C ATOM 695 C GLU A 46 -0.597 -7.643 -13.014 1.00 0.00 C ATOM 696 O GLU A 46 0.263 -8.340 -13.553 1.00 0.00 O ATOM 697 CB GLU A 46 -2.502 -8.580 -11.730 1.00 0.00 C ATOM 698 CG GLU A 46 -3.431 -7.596 -12.458 1.00 0.00 C ATOM 699 CD GLU A 46 -4.843 -8.151 -12.485 1.00 0.00 C ATOM 700 OE1 GLU A 46 -5.553 -7.956 -11.517 1.00 0.00 O ATOM 701 OE2 GLU A 46 -5.191 -8.772 -13.469 1.00 0.00 O ATOM 0 H GLU A 46 -2.164 -6.603 -10.442 1.00 0.00 H new ATOM 0 HA GLU A 46 -0.426 -8.649 -11.139 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -2.452 -9.524 -12.273 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -2.893 -8.804 -10.737 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -3.419 -6.629 -11.954 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -3.076 -7.430 -13.475 1.00 0.00 H new ATOM 708 N ARG A 47 -1.139 -6.572 -13.571 1.00 0.00 N ATOM 709 CA ARG A 47 -0.767 -6.109 -14.895 1.00 0.00 C ATOM 710 C ARG A 47 0.710 -5.850 -14.936 1.00 0.00 C ATOM 711 O ARG A 47 1.473 -6.603 -15.517 1.00 0.00 O ATOM 712 CB ARG A 47 -1.519 -4.813 -15.190 1.00 0.00 C ATOM 713 CG ARG A 47 -1.694 -4.631 -16.691 1.00 0.00 C ATOM 714 CD ARG A 47 -1.475 -3.157 -16.999 1.00 0.00 C ATOM 715 NE ARG A 47 -2.456 -2.677 -17.973 1.00 0.00 N ATOM 716 CZ ARG A 47 -2.103 -2.194 -19.167 1.00 0.00 C ATOM 717 NH1 ARG A 47 -0.852 -2.146 -19.537 1.00 0.00 N ATOM 718 NH2 ARG A 47 -3.032 -1.777 -19.985 1.00 0.00 N ATOM 0 H ARG A 47 -1.850 -6.000 -13.116 1.00 0.00 H new ATOM 0 HA ARG A 47 -1.021 -6.864 -15.639 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -2.494 -4.832 -14.703 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -0.973 -3.966 -14.776 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -0.981 -5.248 -17.238 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -2.691 -4.944 -17.002 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -1.552 -2.574 -16.081 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -0.468 -3.008 -17.388 1.00 0.00 H new ATOM 0 HE ARG A 47 -3.446 -2.713 -17.731 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -0.121 -2.482 -18.909 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -0.605 -1.773 -20.454 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -4.013 -1.823 -19.709 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -2.777 -1.406 -20.900 1.00 0.00 H new ATOM 732 N VAL A 48 1.086 -4.793 -14.271 1.00 0.00 N ATOM 733 CA VAL A 48 2.465 -4.396 -14.164 1.00 0.00 C ATOM 734 C VAL A 48 3.313 -5.576 -13.763 1.00 0.00 C ATOM 735 O VAL A 48 4.210 -5.992 -14.493 1.00 0.00 O ATOM 736 CB VAL A 48 2.519 -3.311 -13.118 1.00 0.00 C ATOM 737 CG1 VAL A 48 3.911 -2.725 -13.064 1.00 0.00 C ATOM 738 CG2 VAL A 48 1.501 -2.252 -13.516 1.00 0.00 C ATOM 0 H VAL A 48 0.438 -4.175 -13.782 1.00 0.00 H new ATOM 0 HA VAL A 48 2.852 -4.031 -15.116 1.00 0.00 H new ATOM 0 HB VAL A 48 2.286 -3.703 -12.128 1.00 0.00 H new ATOM 0 HG11 VAL A 48 3.947 -1.941 -12.307 1.00 0.00 H new ATOM 0 HG12 VAL A 48 4.626 -3.508 -12.810 1.00 0.00 H new ATOM 0 HG13 VAL A 48 4.166 -2.303 -14.036 1.00 0.00 H new ATOM 0 HG21 VAL A 48 1.509 -1.446 -12.782 1.00 0.00 H new ATOM 0 HG22 VAL A 48 1.757 -1.852 -14.497 1.00 0.00 H new ATOM 0 HG23 VAL A 48 0.507 -2.699 -13.554 1.00 0.00 H new ATOM 748 N ARG A 49 3.014 -6.117 -12.604 1.00 0.00 N ATOM 749 CA ARG A 49 3.754 -7.259 -12.110 1.00 0.00 C ATOM 750 C ARG A 49 3.926 -8.283 -13.228 1.00 0.00 C ATOM 751 O ARG A 49 4.967 -8.928 -13.342 1.00 0.00 O ATOM 752 CB ARG A 49 3.025 -7.881 -10.915 1.00 0.00 C ATOM 753 CG ARG A 49 3.925 -8.889 -10.202 1.00 0.00 C ATOM 754 CD ARG A 49 3.771 -8.688 -8.697 1.00 0.00 C ATOM 755 NE ARG A 49 3.637 -9.972 -8.017 1.00 0.00 N ATOM 756 CZ ARG A 49 3.885 -10.100 -6.714 1.00 0.00 C ATOM 757 NH1 ARG A 49 4.301 -9.075 -6.016 1.00 0.00 N ATOM 758 NH2 ARG A 49 3.716 -11.256 -6.134 1.00 0.00 N ATOM 0 H ARG A 49 2.270 -5.789 -11.989 1.00 0.00 H new ATOM 0 HA ARG A 49 4.740 -6.934 -11.779 1.00 0.00 H new ATOM 0 HB2 ARG A 49 2.723 -7.099 -10.219 1.00 0.00 H new ATOM 0 HB3 ARG A 49 2.114 -8.375 -11.254 1.00 0.00 H new ATOM 0 HG2 ARG A 49 3.650 -9.907 -10.479 1.00 0.00 H new ATOM 0 HG3 ARG A 49 4.964 -8.748 -10.500 1.00 0.00 H new ATOM 0 HD2 ARG A 49 4.636 -8.152 -8.306 1.00 0.00 H new ATOM 0 HD3 ARG A 49 2.896 -8.071 -8.495 1.00 0.00 H new ATOM 0 HE ARG A 49 3.347 -10.791 -8.552 1.00 0.00 H new ATOM 0 HH11 ARG A 49 4.437 -8.171 -6.469 1.00 0.00 H new ATOM 0 HH12 ARG A 49 4.489 -9.179 -5.019 1.00 0.00 H new ATOM 0 HH21 ARG A 49 3.395 -12.057 -6.678 1.00 0.00 H new ATOM 0 HH22 ARG A 49 3.905 -11.359 -5.137 1.00 0.00 H new ATOM 772 N ALA A 50 2.902 -8.401 -14.065 1.00 0.00 N ATOM 773 CA ALA A 50 2.946 -9.322 -15.191 1.00 0.00 C ATOM 774 C ALA A 50 3.688 -8.670 -16.348 1.00 0.00 C ATOM 775 O ALA A 50 4.559 -9.282 -16.971 1.00 0.00 O ATOM 776 CB ALA A 50 1.527 -9.669 -15.641 1.00 0.00 C ATOM 0 H ALA A 50 2.034 -7.871 -13.985 1.00 0.00 H new ATOM 0 HA ALA A 50 3.460 -10.233 -14.884 1.00 0.00 H new ATOM 0 HB1 ALA A 50 1.571 -10.359 -16.484 1.00 0.00 H new ATOM 0 HB2 ALA A 50 0.988 -10.137 -14.817 1.00 0.00 H new ATOM 0 HB3 ALA A 50 1.008 -8.759 -15.943 1.00 0.00 H new ATOM 782 N GLU A 51 3.327 -7.420 -16.616 1.00 0.00 N ATOM 783 CA GLU A 51 3.936 -6.641 -17.686 1.00 0.00 C ATOM 784 C GLU A 51 5.409 -6.908 -17.765 1.00 0.00 C ATOM 785 O GLU A 51 5.907 -7.267 -18.813 1.00 0.00 O ATOM 786 CB GLU A 51 3.737 -5.143 -17.445 1.00 0.00 C ATOM 787 CG GLU A 51 2.274 -4.766 -17.704 1.00 0.00 C ATOM 788 CD GLU A 51 2.186 -3.651 -18.742 1.00 0.00 C ATOM 789 OE1 GLU A 51 3.038 -3.603 -19.608 1.00 0.00 O ATOM 790 OE2 GLU A 51 1.266 -2.859 -18.657 1.00 0.00 O ATOM 0 H GLU A 51 2.605 -6.919 -16.098 1.00 0.00 H new ATOM 0 HA GLU A 51 3.454 -6.936 -18.618 1.00 0.00 H new ATOM 0 HB2 GLU A 51 4.011 -4.890 -16.421 1.00 0.00 H new ATOM 0 HB3 GLU A 51 4.392 -4.569 -18.101 1.00 0.00 H new ATOM 0 HG2 GLU A 51 1.723 -5.640 -18.052 1.00 0.00 H new ATOM 0 HG3 GLU A 51 1.805 -4.443 -16.774 1.00 0.00 H new ATOM 797 N LEU A 52 6.106 -6.707 -16.663 1.00 0.00 N ATOM 798 CA LEU A 52 7.542 -6.892 -16.653 1.00 0.00 C ATOM 799 C LEU A 52 7.976 -7.992 -17.614 1.00 0.00 C ATOM 800 O LEU A 52 8.578 -7.706 -18.646 1.00 0.00 O ATOM 801 CB LEU A 52 8.035 -7.207 -15.250 1.00 0.00 C ATOM 802 CG LEU A 52 8.198 -5.914 -14.457 1.00 0.00 C ATOM 803 CD1 LEU A 52 9.425 -5.177 -14.981 1.00 0.00 C ATOM 804 CD2 LEU A 52 6.962 -5.020 -14.595 1.00 0.00 C ATOM 0 H LEU A 52 5.704 -6.418 -15.771 1.00 0.00 H new ATOM 0 HA LEU A 52 7.989 -5.956 -16.987 1.00 0.00 H new ATOM 0 HB2 LEU A 52 7.329 -7.867 -14.746 1.00 0.00 H new ATOM 0 HB3 LEU A 52 8.986 -7.737 -15.299 1.00 0.00 H new ATOM 0 HG LEU A 52 8.318 -6.157 -13.401 1.00 0.00 H new ATOM 0 HD11 LEU A 52 9.557 -4.249 -14.425 1.00 0.00 H new ATOM 0 HD12 LEU A 52 10.308 -5.804 -14.855 1.00 0.00 H new ATOM 0 HD13 LEU A 52 9.289 -4.950 -16.038 1.00 0.00 H new ATOM 0 HD21 LEU A 52 7.108 -4.106 -14.019 1.00 0.00 H new ATOM 0 HD22 LEU A 52 6.811 -4.767 -15.644 1.00 0.00 H new ATOM 0 HD23 LEU A 52 6.086 -5.550 -14.220 1.00 0.00 H new ATOM 816 N ALA A 53 7.675 -9.246 -17.283 1.00 0.00 N ATOM 817 CA ALA A 53 8.066 -10.361 -18.150 1.00 0.00 C ATOM 818 C ALA A 53 7.703 -10.080 -19.597 1.00 0.00 C ATOM 819 O ALA A 53 8.398 -10.516 -20.502 1.00 0.00 O ATOM 820 CB ALA A 53 7.377 -11.652 -17.727 1.00 0.00 C ATOM 0 H ALA A 53 7.171 -9.515 -16.438 1.00 0.00 H new ATOM 0 HA ALA A 53 9.146 -10.472 -18.055 1.00 0.00 H new ATOM 0 HB1 ALA A 53 7.685 -12.462 -18.388 1.00 0.00 H new ATOM 0 HB2 ALA A 53 7.656 -11.894 -16.701 1.00 0.00 H new ATOM 0 HB3 ALA A 53 6.296 -11.525 -17.789 1.00 0.00 H new ATOM 826 N ARG A 54 6.621 -9.346 -19.805 1.00 0.00 N ATOM 827 CA ARG A 54 6.184 -9.013 -21.161 1.00 0.00 C ATOM 828 C ARG A 54 6.922 -7.772 -21.621 1.00 0.00 C ATOM 829 O ARG A 54 7.311 -7.632 -22.774 1.00 0.00 O ATOM 830 CB ARG A 54 4.669 -8.755 -21.171 1.00 0.00 C ATOM 831 CG ARG A 54 3.983 -9.667 -20.137 1.00 0.00 C ATOM 832 CD ARG A 54 2.585 -10.088 -20.620 1.00 0.00 C ATOM 833 NE ARG A 54 2.529 -10.169 -22.079 1.00 0.00 N ATOM 834 CZ ARG A 54 3.253 -11.048 -22.772 1.00 0.00 C ATOM 835 NH1 ARG A 54 4.059 -11.866 -22.157 1.00 0.00 N ATOM 836 NH2 ARG A 54 3.139 -11.080 -24.070 1.00 0.00 N ATOM 0 H ARG A 54 6.031 -8.970 -19.063 1.00 0.00 H new ATOM 0 HA ARG A 54 6.402 -9.842 -21.834 1.00 0.00 H new ATOM 0 HB2 ARG A 54 4.466 -7.709 -20.940 1.00 0.00 H new ATOM 0 HB3 ARG A 54 4.264 -8.946 -22.165 1.00 0.00 H new ATOM 0 HG2 ARG A 54 4.595 -10.553 -19.964 1.00 0.00 H new ATOM 0 HG3 ARG A 54 3.901 -9.145 -19.183 1.00 0.00 H new ATOM 0 HD2 ARG A 54 2.325 -11.055 -20.190 1.00 0.00 H new ATOM 0 HD3 ARG A 54 1.844 -9.372 -20.265 1.00 0.00 H new ATOM 0 HE ARG A 54 1.914 -9.531 -22.584 1.00 0.00 H new ATOM 0 HH11 ARG A 54 4.138 -11.836 -21.141 1.00 0.00 H new ATOM 0 HH12 ARG A 54 4.611 -12.537 -22.692 1.00 0.00 H new ATOM 0 HH21 ARG A 54 2.502 -10.438 -24.542 1.00 0.00 H new ATOM 0 HH22 ARG A 54 3.687 -11.747 -24.614 1.00 0.00 H new ATOM 850 N PHE A 55 7.115 -6.894 -20.670 1.00 0.00 N ATOM 851 CA PHE A 55 7.807 -5.646 -20.868 1.00 0.00 C ATOM 852 C PHE A 55 9.270 -5.923 -21.148 1.00 0.00 C ATOM 853 O PHE A 55 9.967 -5.119 -21.756 1.00 0.00 O ATOM 854 CB PHE A 55 7.621 -4.820 -19.600 1.00 0.00 C ATOM 855 CG PHE A 55 8.875 -4.103 -19.213 1.00 0.00 C ATOM 856 CD1 PHE A 55 9.187 -2.904 -19.826 1.00 0.00 C ATOM 857 CD2 PHE A 55 9.709 -4.637 -18.235 1.00 0.00 C ATOM 858 CE1 PHE A 55 10.348 -2.215 -19.460 1.00 0.00 C ATOM 859 CE2 PHE A 55 10.872 -3.960 -17.869 1.00 0.00 C ATOM 860 CZ PHE A 55 11.196 -2.747 -18.481 1.00 0.00 C ATOM 0 H PHE A 55 6.787 -7.030 -19.714 1.00 0.00 H new ATOM 0 HA PHE A 55 7.412 -5.094 -21.721 1.00 0.00 H new ATOM 0 HB2 PHE A 55 6.821 -4.096 -19.753 1.00 0.00 H new ATOM 0 HB3 PHE A 55 7.309 -5.472 -18.784 1.00 0.00 H new ATOM 0 HD1 PHE A 55 8.535 -2.500 -20.586 1.00 0.00 H new ATOM 0 HD2 PHE A 55 9.456 -5.574 -17.761 1.00 0.00 H new ATOM 0 HE1 PHE A 55 10.590 -1.274 -19.932 1.00 0.00 H new ATOM 0 HE2 PHE A 55 11.522 -4.374 -17.112 1.00 0.00 H new ATOM 0 HZ PHE A 55 12.097 -2.222 -18.200 1.00 0.00 H new ATOM 870 N LEU A 56 9.724 -7.080 -20.700 1.00 0.00 N ATOM 871 CA LEU A 56 11.103 -7.483 -20.913 1.00 0.00 C ATOM 872 C LEU A 56 11.270 -7.943 -22.349 1.00 0.00 C ATOM 873 O LEU A 56 12.128 -7.443 -23.074 1.00 0.00 O ATOM 874 CB LEU A 56 11.467 -8.631 -19.974 1.00 0.00 C ATOM 875 CG LEU A 56 11.911 -8.117 -18.604 1.00 0.00 C ATOM 876 CD1 LEU A 56 11.600 -6.634 -18.467 1.00 0.00 C ATOM 877 CD2 LEU A 56 11.151 -8.887 -17.530 1.00 0.00 C ATOM 0 H LEU A 56 9.159 -7.757 -20.187 1.00 0.00 H new ATOM 0 HA LEU A 56 11.758 -6.636 -20.711 1.00 0.00 H new ATOM 0 HB2 LEU A 56 10.608 -9.291 -19.855 1.00 0.00 H new ATOM 0 HB3 LEU A 56 12.266 -9.225 -20.417 1.00 0.00 H new ATOM 0 HG LEU A 56 12.986 -8.261 -18.494 1.00 0.00 H new ATOM 0 HD11 LEU A 56 11.922 -6.284 -17.486 1.00 0.00 H new ATOM 0 HD12 LEU A 56 12.128 -6.078 -19.242 1.00 0.00 H new ATOM 0 HD13 LEU A 56 10.527 -6.476 -18.574 1.00 0.00 H new ATOM 0 HD21 LEU A 56 11.455 -8.533 -16.545 1.00 0.00 H new ATOM 0 HD22 LEU A 56 10.080 -8.729 -17.658 1.00 0.00 H new ATOM 0 HD23 LEU A 56 11.374 -9.950 -17.618 1.00 0.00 H new ATOM 889 N GLU A 57 10.437 -8.896 -22.749 1.00 0.00 N ATOM 890 CA GLU A 57 10.491 -9.419 -24.109 1.00 0.00 C ATOM 891 C GLU A 57 9.713 -8.527 -25.061 1.00 0.00 C ATOM 892 O GLU A 57 9.799 -8.690 -26.285 1.00 0.00 O ATOM 893 CB GLU A 57 9.902 -10.830 -24.182 1.00 0.00 C ATOM 894 CG GLU A 57 9.035 -11.130 -22.951 1.00 0.00 C ATOM 895 CD GLU A 57 8.060 -12.241 -23.286 1.00 0.00 C ATOM 896 OE1 GLU A 57 8.510 -13.295 -23.691 1.00 0.00 O ATOM 897 OE2 GLU A 57 6.872 -12.025 -23.146 1.00 0.00 O ATOM 0 H GLU A 57 9.722 -9.319 -22.157 1.00 0.00 H new ATOM 0 HA GLU A 57 11.541 -9.446 -24.399 1.00 0.00 H new ATOM 0 HB2 GLU A 57 9.302 -10.931 -25.087 1.00 0.00 H new ATOM 0 HB3 GLU A 57 10.708 -11.561 -24.250 1.00 0.00 H new ATOM 0 HG2 GLU A 57 9.664 -11.424 -22.111 1.00 0.00 H new ATOM 0 HG3 GLU A 57 8.493 -10.235 -22.646 1.00 0.00 H new ATOM 904 N ASN A 58 8.923 -7.611 -24.522 1.00 0.00 N ATOM 905 CA ASN A 58 8.125 -6.750 -25.388 1.00 0.00 C ATOM 906 C ASN A 58 7.643 -5.488 -24.684 1.00 0.00 C ATOM 907 O ASN A 58 6.440 -5.281 -24.519 1.00 0.00 O ATOM 908 CB ASN A 58 6.916 -7.525 -25.911 1.00 0.00 C ATOM 909 CG ASN A 58 6.966 -7.594 -27.429 1.00 0.00 C ATOM 910 OD1 ASN A 58 5.983 -7.282 -28.101 1.00 0.00 O ATOM 911 ND2 ASN A 58 8.058 -7.980 -28.014 1.00 0.00 N ATOM 0 H ASN A 58 8.816 -7.445 -23.521 1.00 0.00 H new ATOM 0 HA ASN A 58 8.771 -6.440 -26.210 1.00 0.00 H new ATOM 0 HB2 ASN A 58 6.909 -8.531 -25.492 1.00 0.00 H new ATOM 0 HB3 ASN A 58 5.994 -7.039 -25.590 1.00 0.00 H new ATOM 0 HD21 ASN A 58 8.103 -8.025 -29.032 1.00 0.00 H new ATOM 0 HD22 ASN A 58 8.872 -8.238 -27.456 1.00 0.00 H new ATOM 918 N PRO A 59 8.540 -4.631 -24.301 1.00 0.00 N ATOM 919 CA PRO A 59 8.175 -3.347 -23.648 1.00 0.00 C ATOM 920 C PRO A 59 7.441 -2.436 -24.625 1.00 0.00 C ATOM 921 O PRO A 59 6.829 -2.910 -25.586 1.00 0.00 O ATOM 922 CB PRO A 59 9.525 -2.731 -23.245 1.00 0.00 C ATOM 923 CG PRO A 59 10.558 -3.427 -24.073 1.00 0.00 C ATOM 924 CD PRO A 59 9.988 -4.797 -24.437 1.00 0.00 C ATOM 0 HA PRO A 59 7.508 -3.487 -22.797 1.00 0.00 H new ATOM 0 HB2 PRO A 59 9.535 -1.657 -23.430 1.00 0.00 H new ATOM 0 HB3 PRO A 59 9.717 -2.873 -22.181 1.00 0.00 H new ATOM 0 HG2 PRO A 59 10.784 -2.852 -24.971 1.00 0.00 H new ATOM 0 HG3 PRO A 59 11.491 -3.532 -23.518 1.00 0.00 H new ATOM 0 HD2 PRO A 59 10.262 -5.086 -25.452 1.00 0.00 H new ATOM 0 HD3 PRO A 59 10.364 -5.574 -23.772 1.00 0.00 H new ATOM 932 N ALA A 60 7.528 -1.132 -24.396 1.00 0.00 N ATOM 933 CA ALA A 60 6.897 -0.168 -25.283 1.00 0.00 C ATOM 934 C ALA A 60 5.382 -0.170 -25.108 1.00 0.00 C ATOM 935 O ALA A 60 4.777 0.877 -24.860 1.00 0.00 O ATOM 936 CB ALA A 60 7.263 -0.511 -26.730 1.00 0.00 C ATOM 0 H ALA A 60 8.027 -0.721 -23.607 1.00 0.00 H new ATOM 0 HA ALA A 60 7.257 0.831 -25.036 1.00 0.00 H new ATOM 0 HB1 ALA A 60 6.794 0.206 -27.404 1.00 0.00 H new ATOM 0 HB2 ALA A 60 8.345 -0.469 -26.851 1.00 0.00 H new ATOM 0 HB3 ALA A 60 6.910 -1.515 -26.966 1.00 0.00 H new ATOM 942 N ASP A 61 4.776 -1.344 -25.234 1.00 0.00 N ATOM 943 CA ASP A 61 3.329 -1.476 -25.083 1.00 0.00 C ATOM 944 C ASP A 61 2.990 -2.815 -24.447 1.00 0.00 C ATOM 945 O ASP A 61 3.877 -3.545 -24.013 1.00 0.00 O ATOM 946 CB ASP A 61 2.634 -1.367 -26.444 1.00 0.00 C ATOM 947 CG ASP A 61 1.234 -0.796 -26.266 1.00 0.00 C ATOM 948 OD1 ASP A 61 0.361 -1.541 -25.863 1.00 0.00 O ATOM 949 OD2 ASP A 61 1.054 0.378 -26.534 1.00 0.00 O ATOM 0 H ASP A 61 5.261 -2.217 -25.440 1.00 0.00 H new ATOM 0 HA ASP A 61 2.977 -0.670 -24.440 1.00 0.00 H new ATOM 0 HB2 ASP A 61 3.215 -0.728 -27.109 1.00 0.00 H new ATOM 0 HB3 ASP A 61 2.579 -2.349 -26.914 1.00 0.00 H new ATOM 954 N LEU A 62 1.706 -3.141 -24.408 1.00 0.00 N ATOM 955 CA LEU A 62 1.278 -4.409 -23.837 1.00 0.00 C ATOM 956 C LEU A 62 0.959 -5.396 -24.945 1.00 0.00 C ATOM 957 O LEU A 62 0.252 -5.063 -25.899 1.00 0.00 O ATOM 958 CB LEU A 62 0.033 -4.224 -22.957 1.00 0.00 C ATOM 959 CG LEU A 62 0.373 -4.487 -21.479 1.00 0.00 C ATOM 960 CD1 LEU A 62 -0.919 -4.688 -20.688 1.00 0.00 C ATOM 961 CD2 LEU A 62 1.232 -5.748 -21.338 1.00 0.00 C ATOM 0 H LEU A 62 0.951 -2.553 -24.760 1.00 0.00 H new ATOM 0 HA LEU A 62 2.092 -4.792 -23.221 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -0.354 -3.212 -23.073 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -0.754 -4.905 -23.282 1.00 0.00 H new ATOM 0 HG LEU A 62 0.926 -3.630 -21.095 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -0.679 -4.874 -19.641 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -1.536 -3.793 -20.765 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -1.464 -5.541 -21.093 1.00 0.00 H new ATOM 0 HD21 LEU A 62 1.461 -5.916 -20.286 1.00 0.00 H new ATOM 0 HD22 LEU A 62 0.687 -6.606 -21.732 1.00 0.00 H new ATOM 0 HD23 LEU A 62 2.160 -5.620 -21.896 1.00 0.00 H new ATOM 973 N ASP A 63 1.473 -6.609 -24.811 1.00 0.00 N ATOM 974 CA ASP A 63 1.232 -7.650 -25.798 1.00 0.00 C ATOM 975 C ASP A 63 0.693 -8.892 -25.106 1.00 0.00 C ATOM 976 O ASP A 63 -0.351 -9.362 -25.499 1.00 0.00 O ATOM 977 CB ASP A 63 2.528 -7.996 -26.534 1.00 0.00 C ATOM 978 CG ASP A 63 2.205 -8.615 -27.885 1.00 0.00 C ATOM 979 OD1 ASP A 63 1.933 -7.865 -28.805 1.00 0.00 O ATOM 980 OD2 ASP A 63 2.234 -9.826 -27.987 1.00 0.00 O ATOM 0 H ASP A 63 2.060 -6.897 -24.028 1.00 0.00 H new ATOM 0 HA ASP A 63 0.502 -7.287 -26.522 1.00 0.00 H new ATOM 0 HB2 ASP A 63 3.130 -7.098 -26.670 1.00 0.00 H new ATOM 0 HB3 ASP A 63 3.121 -8.690 -25.938 1.00 0.00 H new TER 985 ASP A 63