USER MOD reduce.3.24.130724 H: found=0, std=0, add=487, rem=0, adj=15 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 33 ASN : amide:sc= 0.776 K(o=1.8,f=-3.2) USER MOD Set 1.2: A 34 GLN : amide:sc= 1.06 K(o=1.8,f=-0.83) USER MOD Single : A 1 MET CE :methyl 172:sc= -0.505 (180deg=-0.824) USER MOD Single : A 1 MET N :NH3+ -178:sc= 0.888 (180deg=0.812) USER MOD Single : A 3 MET CE :methyl 168:sc= -1.22 (180deg=-1.73) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.307 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 ASN :FLIP amide:sc= -5.19! C(o=-12!,f=-5.2!) USER MOD Single : A 14 GLN :FLIP amide:sc= -0.141 F(o=-3.7!,f=-0.14) USER MOD Single : A 19 TYR OH : rot -159:sc= 1.17 USER MOD Single : A 20 MET CE :methyl -117:sc= -10.4! (180deg=-15.4!) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc= -1.01 K(o=-1,f=-13!) USER MOD Single : A 28 THR OG1 : rot 20:sc= 0.475 USER MOD Single : A 30 GLN :FLIP amide:sc= -1.02 F(o=-2.3!,f=-1) USER MOD Single : A 31 GLN : amide:sc= -0.266 X(o=-0.27,f=-0.063) USER MOD Single : A 32 HIS : no HE2:sc= -0.0792 K(o=-0.079,f=-8.7!) USER MOD Single : A 35 SER OG : rot 94:sc= -0.603 USER MOD Single : A 43 SER OG : rot 115:sc= 1.28 USER MOD Single : A 44 GLN : amide:sc= -4.71! C(o=-4.7!,f=-13!) USER MOD Single : A 58 ASN : amide:sc= 0.986 K(o=0.99,f=-0.38) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 0.232 1.677 -2.393 1.00 0.00 N ATOM 2 CA MET A 1 1.623 1.430 -2.851 1.00 0.00 C ATOM 3 C MET A 1 1.833 -0.075 -2.987 1.00 0.00 C ATOM 4 O MET A 1 1.470 -0.845 -2.097 1.00 0.00 O ATOM 5 CB MET A 1 2.608 2.017 -1.834 1.00 0.00 C ATOM 6 CG MET A 1 3.048 3.416 -2.282 1.00 0.00 C ATOM 7 SD MET A 1 4.769 3.340 -2.840 1.00 0.00 S ATOM 8 CE MET A 1 4.444 3.039 -4.593 1.00 0.00 C ATOM 0 H1 MET A 1 0.064 2.701 -2.329 1.00 0.00 H new ATOM 0 H2 MET A 1 -0.436 1.259 -3.071 1.00 0.00 H new ATOM 0 H3 MET A 1 0.092 1.244 -1.458 1.00 0.00 H new ATOM 0 HA MET A 1 1.794 1.908 -3.816 1.00 0.00 H new ATOM 0 HB2 MET A 1 2.140 2.071 -0.851 1.00 0.00 H new ATOM 0 HB3 MET A 1 3.477 1.366 -1.739 1.00 0.00 H new ATOM 0 HG2 MET A 1 2.406 3.773 -3.087 1.00 0.00 H new ATOM 0 HG3 MET A 1 2.950 4.124 -1.459 1.00 0.00 H new ATOM 0 HE1 MET A 1 5.378 3.099 -5.152 1.00 0.00 H new ATOM 0 HE2 MET A 1 4.010 2.047 -4.717 1.00 0.00 H new ATOM 0 HE3 MET A 1 3.748 3.789 -4.968 1.00 0.00 H new ATOM 18 N LEU A 2 2.400 -0.488 -4.113 1.00 0.00 N ATOM 19 CA LEU A 2 2.629 -1.898 -4.371 1.00 0.00 C ATOM 20 C LEU A 2 4.001 -2.134 -4.985 1.00 0.00 C ATOM 21 O LEU A 2 4.420 -1.395 -5.873 1.00 0.00 O ATOM 22 CB LEU A 2 1.574 -2.378 -5.340 1.00 0.00 C ATOM 23 CG LEU A 2 1.460 -3.878 -5.246 1.00 0.00 C ATOM 24 CD1 LEU A 2 0.066 -4.225 -4.741 1.00 0.00 C ATOM 25 CD2 LEU A 2 1.695 -4.449 -6.637 1.00 0.00 C ATOM 0 H LEU A 2 2.708 0.135 -4.860 1.00 0.00 H new ATOM 0 HA LEU A 2 2.579 -2.441 -3.427 1.00 0.00 H new ATOM 0 HB2 LEU A 2 0.615 -1.913 -5.111 1.00 0.00 H new ATOM 0 HB3 LEU A 2 1.836 -2.084 -6.356 1.00 0.00 H new ATOM 0 HG LEU A 2 2.193 -4.297 -4.557 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -0.035 -5.308 -4.667 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -0.087 -3.778 -3.759 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -0.679 -3.838 -5.436 1.00 0.00 H new ATOM 0 HD21 LEU A 2 1.619 -5.536 -6.602 1.00 0.00 H new ATOM 0 HD22 LEU A 2 0.946 -4.055 -7.323 1.00 0.00 H new ATOM 0 HD23 LEU A 2 2.689 -4.166 -6.983 1.00 0.00 H new ATOM 37 N MET A 3 4.677 -3.182 -4.537 1.00 0.00 N ATOM 38 CA MET A 3 5.983 -3.524 -5.084 1.00 0.00 C ATOM 39 C MET A 3 5.773 -4.372 -6.333 1.00 0.00 C ATOM 40 O MET A 3 4.953 -5.292 -6.317 1.00 0.00 O ATOM 41 CB MET A 3 6.799 -4.311 -4.052 1.00 0.00 C ATOM 42 CG MET A 3 8.294 -4.152 -4.345 1.00 0.00 C ATOM 43 SD MET A 3 8.739 -5.123 -5.806 1.00 0.00 S ATOM 44 CE MET A 3 10.404 -4.447 -6.018 1.00 0.00 C ATOM 0 H MET A 3 4.346 -3.807 -3.802 1.00 0.00 H new ATOM 0 HA MET A 3 6.530 -2.615 -5.334 1.00 0.00 H new ATOM 0 HB2 MET A 3 6.575 -3.952 -3.047 1.00 0.00 H new ATOM 0 HB3 MET A 3 6.523 -5.365 -4.083 1.00 0.00 H new ATOM 0 HG2 MET A 3 8.532 -3.101 -4.509 1.00 0.00 H new ATOM 0 HG3 MET A 3 8.879 -4.481 -3.486 1.00 0.00 H new ATOM 0 HE1 MET A 3 10.954 -5.053 -6.738 1.00 0.00 H new ATOM 0 HE2 MET A 3 10.337 -3.422 -6.383 1.00 0.00 H new ATOM 0 HE3 MET A 3 10.926 -4.458 -5.061 1.00 0.00 H new ATOM 54 N ILE A 4 6.476 -4.060 -7.418 1.00 0.00 N ATOM 55 CA ILE A 4 6.301 -4.815 -8.657 1.00 0.00 C ATOM 56 C ILE A 4 7.573 -5.520 -9.084 1.00 0.00 C ATOM 57 O ILE A 4 7.580 -6.733 -9.301 1.00 0.00 O ATOM 58 CB ILE A 4 5.892 -3.869 -9.794 1.00 0.00 C ATOM 59 CG1 ILE A 4 4.451 -3.389 -9.587 1.00 0.00 C ATOM 60 CG2 ILE A 4 6.008 -4.581 -11.159 1.00 0.00 C ATOM 61 CD1 ILE A 4 3.461 -4.540 -9.811 1.00 0.00 C ATOM 0 H ILE A 4 7.160 -3.305 -7.467 1.00 0.00 H new ATOM 0 HA ILE A 4 5.529 -5.560 -8.462 1.00 0.00 H new ATOM 0 HB ILE A 4 6.564 -3.011 -9.785 1.00 0.00 H new ATOM 0 HG12 ILE A 4 4.335 -2.994 -8.578 1.00 0.00 H new ATOM 0 HG13 ILE A 4 4.231 -2.574 -10.276 1.00 0.00 H new ATOM 0 HG21 ILE A 4 5.714 -3.895 -11.953 1.00 0.00 H new ATOM 0 HG22 ILE A 4 7.039 -4.899 -11.317 1.00 0.00 H new ATOM 0 HG23 ILE A 4 5.353 -5.453 -11.172 1.00 0.00 H new ATOM 0 HD11 ILE A 4 2.444 -4.179 -9.659 1.00 0.00 H new ATOM 0 HD12 ILE A 4 3.565 -4.916 -10.829 1.00 0.00 H new ATOM 0 HD13 ILE A 4 3.670 -5.343 -9.104 1.00 0.00 H new ATOM 73 N THR A 5 8.629 -4.746 -9.276 1.00 0.00 N ATOM 74 CA THR A 5 9.870 -5.309 -9.760 1.00 0.00 C ATOM 75 C THR A 5 11.023 -4.387 -9.442 1.00 0.00 C ATOM 76 O THR A 5 10.907 -3.474 -8.625 1.00 0.00 O ATOM 77 CB THR A 5 9.759 -5.493 -11.285 1.00 0.00 C ATOM 78 OG1 THR A 5 10.810 -6.328 -11.745 1.00 0.00 O ATOM 79 CG2 THR A 5 9.844 -4.131 -11.980 1.00 0.00 C ATOM 0 H THR A 5 8.649 -3.741 -9.106 1.00 0.00 H new ATOM 0 HA THR A 5 10.052 -6.268 -9.275 1.00 0.00 H new ATOM 0 HB THR A 5 8.801 -5.957 -11.519 1.00 0.00 H new ATOM 0 HG1 THR A 5 10.735 -6.444 -12.715 1.00 0.00 H new ATOM 0 HG21 THR A 5 9.765 -4.267 -13.059 1.00 0.00 H new ATOM 0 HG22 THR A 5 9.030 -3.495 -11.634 1.00 0.00 H new ATOM 0 HG23 THR A 5 10.798 -3.660 -11.743 1.00 0.00 H new ATOM 87 N SER A 6 12.127 -4.614 -10.119 1.00 0.00 N ATOM 88 CA SER A 6 13.293 -3.789 -9.939 1.00 0.00 C ATOM 89 C SER A 6 14.012 -3.656 -11.257 1.00 0.00 C ATOM 90 O SER A 6 14.149 -4.625 -12.007 1.00 0.00 O ATOM 91 CB SER A 6 14.204 -4.374 -8.882 1.00 0.00 C ATOM 92 OG SER A 6 13.920 -5.762 -8.715 1.00 0.00 O ATOM 0 H SER A 6 12.238 -5.365 -10.800 1.00 0.00 H new ATOM 0 HA SER A 6 12.987 -2.800 -9.598 1.00 0.00 H new ATOM 0 HB2 SER A 6 15.246 -4.239 -9.171 1.00 0.00 H new ATOM 0 HB3 SER A 6 14.065 -3.848 -7.937 1.00 0.00 H new ATOM 0 HG SER A 6 14.513 -6.137 -8.031 1.00 0.00 H new ATOM 98 N PHE A 7 14.442 -2.453 -11.548 1.00 0.00 N ATOM 99 CA PHE A 7 15.117 -2.189 -12.794 1.00 0.00 C ATOM 100 C PHE A 7 16.591 -1.923 -12.553 1.00 0.00 C ATOM 101 O PHE A 7 16.962 -1.205 -11.624 1.00 0.00 O ATOM 102 CB PHE A 7 14.437 -1.000 -13.461 1.00 0.00 C ATOM 103 CG PHE A 7 13.043 -1.418 -13.882 1.00 0.00 C ATOM 104 CD1 PHE A 7 12.861 -2.598 -14.601 1.00 0.00 C ATOM 105 CD2 PHE A 7 11.930 -0.634 -13.554 1.00 0.00 C ATOM 106 CE1 PHE A 7 11.584 -2.997 -14.994 1.00 0.00 C ATOM 107 CE2 PHE A 7 10.650 -1.034 -13.956 1.00 0.00 C ATOM 108 CZ PHE A 7 10.478 -2.213 -14.670 1.00 0.00 C ATOM 0 H PHE A 7 14.337 -1.642 -10.939 1.00 0.00 H new ATOM 0 HA PHE A 7 15.053 -3.056 -13.451 1.00 0.00 H new ATOM 0 HB2 PHE A 7 14.388 -0.156 -12.772 1.00 0.00 H new ATOM 0 HB3 PHE A 7 15.012 -0.672 -14.327 1.00 0.00 H new ATOM 0 HD1 PHE A 7 13.715 -3.208 -14.856 1.00 0.00 H new ATOM 0 HD2 PHE A 7 12.059 0.279 -12.991 1.00 0.00 H new ATOM 0 HE1 PHE A 7 11.452 -3.914 -15.550 1.00 0.00 H new ATOM 0 HE2 PHE A 7 9.793 -0.424 -13.710 1.00 0.00 H new ATOM 0 HZ PHE A 7 9.489 -2.522 -14.974 1.00 0.00 H new ATOM 118 N ALA A 8 17.431 -2.513 -13.392 1.00 0.00 N ATOM 119 CA ALA A 8 18.868 -2.337 -13.254 1.00 0.00 C ATOM 120 C ALA A 8 19.220 -0.861 -13.350 1.00 0.00 C ATOM 121 O ALA A 8 20.347 -0.462 -13.052 1.00 0.00 O ATOM 122 CB ALA A 8 19.604 -3.113 -14.346 1.00 0.00 C ATOM 0 H ALA A 8 17.146 -3.111 -14.167 1.00 0.00 H new ATOM 0 HA ALA A 8 19.175 -2.719 -12.280 1.00 0.00 H new ATOM 0 HB1 ALA A 8 20.679 -2.972 -14.231 1.00 0.00 H new ATOM 0 HB2 ALA A 8 19.366 -4.173 -14.262 1.00 0.00 H new ATOM 0 HB3 ALA A 8 19.293 -2.747 -15.325 1.00 0.00 H new ATOM 128 N ASN A 9 18.254 -0.050 -13.771 1.00 0.00 N ATOM 129 CA ASN A 9 18.492 1.381 -13.890 1.00 0.00 C ATOM 130 C ASN A 9 17.239 2.195 -13.583 1.00 0.00 C ATOM 131 O ASN A 9 16.147 1.890 -14.045 1.00 0.00 O ATOM 132 CB ASN A 9 18.982 1.736 -15.293 1.00 0.00 C ATOM 133 CG ASN A 9 19.558 3.143 -15.341 1.00 0.00 C ATOM 134 OD1 ASN A 9 19.023 4.019 -16.138 1.00 0.00 O flip ATOM 135 ND2 ASN A 9 20.530 3.446 -14.651 1.00 0.00 N flip ATOM 0 H ASN A 9 17.316 -0.354 -14.031 1.00 0.00 H new ATOM 0 HA ASN A 9 19.259 1.632 -13.157 1.00 0.00 H new ATOM 0 HB2 ASN A 9 19.741 1.020 -15.607 1.00 0.00 H new ATOM 0 HB3 ASN A 9 18.156 1.655 -16.000 1.00 0.00 H new ATOM 0 HD21 ASN A 9 20.947 2.756 -14.027 1.00 0.00 H new ATOM 0 HD22 ASN A 9 20.919 4.388 -14.703 1.00 0.00 H new ATOM 142 N PRO A 10 17.398 3.250 -12.857 1.00 0.00 N ATOM 143 CA PRO A 10 16.286 4.192 -12.519 1.00 0.00 C ATOM 144 C PRO A 10 15.671 4.756 -13.796 1.00 0.00 C ATOM 145 O PRO A 10 14.458 4.794 -13.943 1.00 0.00 O ATOM 146 CB PRO A 10 16.991 5.290 -11.728 1.00 0.00 C ATOM 147 CG PRO A 10 18.411 5.161 -12.159 1.00 0.00 C ATOM 148 CD PRO A 10 18.648 3.682 -12.250 1.00 0.00 C ATOM 0 HA PRO A 10 15.471 3.725 -11.966 1.00 0.00 H new ATOM 0 HB2 PRO A 10 16.588 6.276 -11.960 1.00 0.00 H new ATOM 0 HB3 PRO A 10 16.882 5.146 -10.653 1.00 0.00 H new ATOM 0 HG2 PRO A 10 18.579 5.649 -13.119 1.00 0.00 H new ATOM 0 HG3 PRO A 10 19.087 5.627 -11.442 1.00 0.00 H new ATOM 0 HD2 PRO A 10 19.514 3.438 -12.866 1.00 0.00 H new ATOM 0 HD3 PRO A 10 18.813 3.228 -11.273 1.00 0.00 H new ATOM 156 N ARG A 11 16.522 5.165 -14.738 1.00 0.00 N ATOM 157 CA ARG A 11 16.016 5.672 -16.007 1.00 0.00 C ATOM 158 C ARG A 11 15.218 4.542 -16.634 1.00 0.00 C ATOM 159 O ARG A 11 14.051 4.705 -16.991 1.00 0.00 O ATOM 160 CB ARG A 11 17.158 6.105 -16.931 1.00 0.00 C ATOM 161 CG ARG A 11 18.226 6.870 -16.144 1.00 0.00 C ATOM 162 CD ARG A 11 19.461 7.037 -17.027 1.00 0.00 C ATOM 163 NE ARG A 11 20.665 6.623 -16.308 1.00 0.00 N ATOM 164 CZ ARG A 11 21.322 7.470 -15.516 1.00 0.00 C ATOM 165 NH1 ARG A 11 20.884 8.689 -15.365 1.00 0.00 N ATOM 166 NH2 ARG A 11 22.401 7.076 -14.893 1.00 0.00 N ATOM 0 H ARG A 11 17.538 5.155 -14.648 1.00 0.00 H new ATOM 0 HA ARG A 11 15.397 6.555 -15.848 1.00 0.00 H new ATOM 0 HB2 ARG A 11 17.604 5.229 -17.403 1.00 0.00 H new ATOM 0 HB3 ARG A 11 16.767 6.734 -17.731 1.00 0.00 H new ATOM 0 HG2 ARG A 11 17.845 7.845 -15.839 1.00 0.00 H new ATOM 0 HG3 ARG A 11 18.483 6.330 -15.233 1.00 0.00 H new ATOM 0 HD2 ARG A 11 19.350 6.443 -17.934 1.00 0.00 H new ATOM 0 HD3 ARG A 11 19.555 8.078 -17.337 1.00 0.00 H new ATOM 0 HE ARG A 11 21.008 5.668 -16.415 1.00 0.00 H new ATOM 0 HH11 ARG A 11 20.041 8.992 -15.852 1.00 0.00 H new ATOM 0 HH12 ARG A 11 21.385 9.339 -14.760 1.00 0.00 H new ATOM 0 HH21 ARG A 11 22.739 6.121 -15.013 1.00 0.00 H new ATOM 0 HH22 ARG A 11 22.905 7.723 -14.287 1.00 0.00 H new ATOM 180 N VAL A 12 15.848 3.370 -16.677 1.00 0.00 N ATOM 181 CA VAL A 12 15.195 2.162 -17.167 1.00 0.00 C ATOM 182 C VAL A 12 13.856 2.067 -16.475 1.00 0.00 C ATOM 183 O VAL A 12 12.812 1.817 -17.083 1.00 0.00 O ATOM 184 CB VAL A 12 16.050 0.942 -16.769 1.00 0.00 C ATOM 185 CG1 VAL A 12 15.205 -0.325 -16.710 1.00 0.00 C ATOM 186 CG2 VAL A 12 17.196 0.752 -17.755 1.00 0.00 C ATOM 0 H VAL A 12 16.813 3.233 -16.377 1.00 0.00 H new ATOM 0 HA VAL A 12 15.076 2.188 -18.250 1.00 0.00 H new ATOM 0 HB VAL A 12 16.459 1.131 -15.776 1.00 0.00 H new ATOM 0 HG11 VAL A 12 15.834 -1.169 -16.427 1.00 0.00 H new ATOM 0 HG12 VAL A 12 14.412 -0.200 -15.972 1.00 0.00 H new ATOM 0 HG13 VAL A 12 14.763 -0.514 -17.688 1.00 0.00 H new ATOM 0 HG21 VAL A 12 17.790 -0.113 -17.460 1.00 0.00 H new ATOM 0 HG22 VAL A 12 16.793 0.592 -18.755 1.00 0.00 H new ATOM 0 HG23 VAL A 12 17.826 1.641 -17.756 1.00 0.00 H new ATOM 196 N ALA A 13 13.929 2.275 -15.177 1.00 0.00 N ATOM 197 CA ALA A 13 12.777 2.225 -14.322 1.00 0.00 C ATOM 198 C ALA A 13 11.773 3.284 -14.710 1.00 0.00 C ATOM 199 O ALA A 13 10.647 2.973 -15.095 1.00 0.00 O ATOM 200 CB ALA A 13 13.223 2.435 -12.875 1.00 0.00 C ATOM 0 H ALA A 13 14.799 2.485 -14.688 1.00 0.00 H new ATOM 0 HA ALA A 13 12.298 1.251 -14.427 1.00 0.00 H new ATOM 0 HB1 ALA A 13 12.354 2.399 -12.218 1.00 0.00 H new ATOM 0 HB2 ALA A 13 13.925 1.650 -12.593 1.00 0.00 H new ATOM 0 HB3 ALA A 13 13.709 3.406 -12.781 1.00 0.00 H new ATOM 206 N GLN A 14 12.183 4.534 -14.608 1.00 0.00 N ATOM 207 CA GLN A 14 11.299 5.624 -14.956 1.00 0.00 C ATOM 208 C GLN A 14 10.773 5.409 -16.367 1.00 0.00 C ATOM 209 O GLN A 14 9.594 5.606 -16.632 1.00 0.00 O ATOM 210 CB GLN A 14 12.030 6.961 -14.839 1.00 0.00 C ATOM 211 CG GLN A 14 12.477 7.168 -13.389 1.00 0.00 C ATOM 212 CD GLN A 14 13.665 8.116 -13.347 1.00 0.00 C ATOM 213 OE1 GLN A 14 14.826 7.696 -13.750 1.00 0.00 O flip ATOM 214 NE2 GLN A 14 13.528 9.271 -12.946 1.00 0.00 N flip ATOM 0 H GLN A 14 13.111 4.815 -14.291 1.00 0.00 H new ATOM 0 HA GLN A 14 10.457 5.647 -14.265 1.00 0.00 H new ATOM 0 HB2 GLN A 14 12.894 6.976 -15.504 1.00 0.00 H new ATOM 0 HB3 GLN A 14 11.375 7.775 -15.150 1.00 0.00 H new ATOM 0 HG2 GLN A 14 11.655 7.574 -12.800 1.00 0.00 H new ATOM 0 HG3 GLN A 14 12.747 6.211 -12.942 1.00 0.00 H new ATOM 0 HE21 GLN A 14 12.614 9.596 -12.631 1.00 0.00 H new ATOM 0 HE22 GLN A 14 14.328 9.903 -12.929 1.00 0.00 H new ATOM 223 N ALA A 15 11.645 4.967 -17.266 1.00 0.00 N ATOM 224 CA ALA A 15 11.230 4.700 -18.637 1.00 0.00 C ATOM 225 C ALA A 15 10.076 3.706 -18.633 1.00 0.00 C ATOM 226 O ALA A 15 9.102 3.866 -19.371 1.00 0.00 O ATOM 227 CB ALA A 15 12.396 4.133 -19.448 1.00 0.00 C ATOM 0 H ALA A 15 12.631 4.788 -17.074 1.00 0.00 H new ATOM 0 HA ALA A 15 10.908 5.634 -19.097 1.00 0.00 H new ATOM 0 HB1 ALA A 15 12.069 3.939 -20.469 1.00 0.00 H new ATOM 0 HB2 ALA A 15 13.215 4.852 -19.460 1.00 0.00 H new ATOM 0 HB3 ALA A 15 12.737 3.203 -18.994 1.00 0.00 H new ATOM 233 N PHE A 16 10.192 2.681 -17.793 1.00 0.00 N ATOM 234 CA PHE A 16 9.148 1.666 -17.692 1.00 0.00 C ATOM 235 C PHE A 16 7.909 2.239 -17.041 1.00 0.00 C ATOM 236 O PHE A 16 6.841 2.284 -17.645 1.00 0.00 O ATOM 237 CB PHE A 16 9.612 0.489 -16.843 1.00 0.00 C ATOM 238 CG PHE A 16 8.458 -0.470 -16.635 1.00 0.00 C ATOM 239 CD1 PHE A 16 7.966 -1.203 -17.712 1.00 0.00 C ATOM 240 CD2 PHE A 16 7.916 -0.661 -15.359 1.00 0.00 C ATOM 241 CE1 PHE A 16 6.941 -2.135 -17.521 1.00 0.00 C ATOM 242 CE2 PHE A 16 6.884 -1.587 -15.168 1.00 0.00 C ATOM 243 CZ PHE A 16 6.404 -2.331 -16.247 1.00 0.00 C ATOM 0 H PHE A 16 10.991 2.532 -17.177 1.00 0.00 H new ATOM 0 HA PHE A 16 8.927 1.333 -18.706 1.00 0.00 H new ATOM 0 HB2 PHE A 16 10.440 -0.023 -17.333 1.00 0.00 H new ATOM 0 HB3 PHE A 16 9.982 0.844 -15.881 1.00 0.00 H new ATOM 0 HD1 PHE A 16 8.378 -1.051 -18.699 1.00 0.00 H new ATOM 0 HD2 PHE A 16 8.294 -0.094 -14.521 1.00 0.00 H new ATOM 0 HE1 PHE A 16 6.565 -2.703 -18.359 1.00 0.00 H new ATOM 0 HE2 PHE A 16 6.459 -1.726 -14.185 1.00 0.00 H new ATOM 0 HZ PHE A 16 5.619 -3.057 -16.097 1.00 0.00 H new ATOM 253 N VAL A 17 8.047 2.658 -15.795 1.00 0.00 N ATOM 254 CA VAL A 17 6.915 3.207 -15.082 1.00 0.00 C ATOM 255 C VAL A 17 6.312 4.331 -15.906 1.00 0.00 C ATOM 256 O VAL A 17 5.099 4.451 -15.995 1.00 0.00 O ATOM 257 CB VAL A 17 7.357 3.703 -13.709 1.00 0.00 C ATOM 258 CG1 VAL A 17 8.231 2.629 -13.060 1.00 0.00 C ATOM 259 CG2 VAL A 17 8.154 4.986 -13.860 1.00 0.00 C ATOM 0 H VAL A 17 8.918 2.628 -15.266 1.00 0.00 H new ATOM 0 HA VAL A 17 6.158 2.438 -14.930 1.00 0.00 H new ATOM 0 HB VAL A 17 6.484 3.900 -13.087 1.00 0.00 H new ATOM 0 HG11 VAL A 17 8.555 2.969 -12.077 1.00 0.00 H new ATOM 0 HG12 VAL A 17 7.658 1.708 -12.955 1.00 0.00 H new ATOM 0 HG13 VAL A 17 9.104 2.443 -13.686 1.00 0.00 H new ATOM 0 HG21 VAL A 17 8.468 5.337 -12.877 1.00 0.00 H new ATOM 0 HG22 VAL A 17 9.033 4.798 -14.476 1.00 0.00 H new ATOM 0 HG23 VAL A 17 7.534 5.746 -14.336 1.00 0.00 H new ATOM 269 N ASP A 18 7.166 5.128 -16.544 1.00 0.00 N ATOM 270 CA ASP A 18 6.672 6.196 -17.391 1.00 0.00 C ATOM 271 C ASP A 18 5.876 5.553 -18.507 1.00 0.00 C ATOM 272 O ASP A 18 4.774 5.991 -18.845 1.00 0.00 O ATOM 273 CB ASP A 18 7.824 7.022 -17.974 1.00 0.00 C ATOM 274 CG ASP A 18 7.281 8.081 -18.921 1.00 0.00 C ATOM 275 OD1 ASP A 18 6.816 7.718 -19.986 1.00 0.00 O ATOM 276 OD2 ASP A 18 7.343 9.246 -18.578 1.00 0.00 O ATOM 0 H ASP A 18 8.182 5.053 -16.489 1.00 0.00 H new ATOM 0 HA ASP A 18 6.052 6.877 -16.808 1.00 0.00 H new ATOM 0 HB2 ASP A 18 8.385 7.496 -17.169 1.00 0.00 H new ATOM 0 HB3 ASP A 18 8.517 6.370 -18.505 1.00 0.00 H new ATOM 281 N TYR A 19 6.436 4.469 -19.041 1.00 0.00 N ATOM 282 CA TYR A 19 5.768 3.713 -20.083 1.00 0.00 C ATOM 283 C TYR A 19 4.453 3.205 -19.510 1.00 0.00 C ATOM 284 O TYR A 19 3.378 3.477 -20.030 1.00 0.00 O ATOM 285 CB TYR A 19 6.638 2.523 -20.538 1.00 0.00 C ATOM 286 CG TYR A 19 5.754 1.319 -20.746 1.00 0.00 C ATOM 287 CD1 TYR A 19 4.800 1.346 -21.759 1.00 0.00 C ATOM 288 CD2 TYR A 19 5.867 0.194 -19.918 1.00 0.00 C ATOM 289 CE1 TYR A 19 3.952 0.258 -21.956 1.00 0.00 C ATOM 290 CE2 TYR A 19 5.017 -0.900 -20.116 1.00 0.00 C ATOM 291 CZ TYR A 19 4.057 -0.869 -21.136 1.00 0.00 C ATOM 292 OH TYR A 19 3.219 -1.947 -21.336 1.00 0.00 O ATOM 0 H TYR A 19 7.347 4.101 -18.767 1.00 0.00 H new ATOM 0 HA TYR A 19 5.594 4.347 -20.952 1.00 0.00 H new ATOM 0 HB2 TYR A 19 7.161 2.770 -21.462 1.00 0.00 H new ATOM 0 HB3 TYR A 19 7.400 2.306 -19.789 1.00 0.00 H new ATOM 0 HD1 TYR A 19 4.717 2.214 -22.396 1.00 0.00 H new ATOM 0 HD2 TYR A 19 6.606 0.171 -19.131 1.00 0.00 H new ATOM 0 HE1 TYR A 19 3.213 0.286 -22.743 1.00 0.00 H new ATOM 0 HE2 TYR A 19 5.101 -1.770 -19.481 1.00 0.00 H new ATOM 0 HH TYR A 19 3.178 -2.485 -20.518 1.00 0.00 H new ATOM 302 N MET A 20 4.559 2.484 -18.408 1.00 0.00 N ATOM 303 CA MET A 20 3.384 1.961 -17.740 1.00 0.00 C ATOM 304 C MET A 20 2.437 3.110 -17.465 1.00 0.00 C ATOM 305 O MET A 20 1.236 3.034 -17.720 1.00 0.00 O ATOM 306 CB MET A 20 3.800 1.279 -16.448 1.00 0.00 C ATOM 307 CG MET A 20 4.701 0.101 -16.807 1.00 0.00 C ATOM 308 SD MET A 20 3.739 -1.136 -17.703 1.00 0.00 S ATOM 309 CE MET A 20 2.595 -1.549 -16.369 1.00 0.00 C ATOM 0 H MET A 20 5.444 2.249 -17.959 1.00 0.00 H new ATOM 0 HA MET A 20 2.880 1.225 -18.367 1.00 0.00 H new ATOM 0 HB2 MET A 20 4.328 1.979 -15.800 1.00 0.00 H new ATOM 0 HB3 MET A 20 2.923 0.935 -15.899 1.00 0.00 H new ATOM 0 HG2 MET A 20 5.537 0.441 -17.418 1.00 0.00 H new ATOM 0 HG3 MET A 20 5.125 -0.336 -15.903 1.00 0.00 H new ATOM 0 HE1 MET A 20 2.724 -2.595 -16.090 1.00 0.00 H new ATOM 0 HE2 MET A 20 2.798 -0.915 -15.506 1.00 0.00 H new ATOM 0 HE3 MET A 20 1.571 -1.387 -16.705 1.00 0.00 H new ATOM 319 N ALA A 21 3.004 4.199 -16.987 1.00 0.00 N ATOM 320 CA ALA A 21 2.231 5.389 -16.722 1.00 0.00 C ATOM 321 C ALA A 21 1.603 5.845 -18.028 1.00 0.00 C ATOM 322 O ALA A 21 0.485 6.355 -18.050 1.00 0.00 O ATOM 323 CB ALA A 21 3.143 6.473 -16.147 1.00 0.00 C ATOM 0 H ALA A 21 3.998 4.282 -16.775 1.00 0.00 H new ATOM 0 HA ALA A 21 1.446 5.187 -15.993 1.00 0.00 H new ATOM 0 HB1 ALA A 21 2.559 7.371 -15.947 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.591 6.117 -15.219 1.00 0.00 H new ATOM 0 HB3 ALA A 21 3.930 6.704 -16.864 1.00 0.00 H new ATOM 329 N THR A 22 2.312 5.596 -19.126 1.00 0.00 N ATOM 330 CA THR A 22 1.813 5.920 -20.442 1.00 0.00 C ATOM 331 C THR A 22 0.619 5.014 -20.692 1.00 0.00 C ATOM 332 O THR A 22 -0.346 5.374 -21.374 1.00 0.00 O ATOM 333 CB THR A 22 2.941 5.681 -21.459 1.00 0.00 C ATOM 334 OG1 THR A 22 3.182 6.861 -22.211 1.00 0.00 O ATOM 335 CG2 THR A 22 2.587 4.541 -22.403 1.00 0.00 C ATOM 0 H THR A 22 3.238 5.168 -19.121 1.00 0.00 H new ATOM 0 HA THR A 22 1.500 6.960 -20.533 1.00 0.00 H new ATOM 0 HB THR A 22 3.842 5.413 -20.907 1.00 0.00 H new ATOM 0 HG1 THR A 22 3.903 6.698 -22.854 1.00 0.00 H new ATOM 0 HG21 THR A 22 3.400 4.391 -23.113 1.00 0.00 H new ATOM 0 HG22 THR A 22 2.433 3.627 -21.829 1.00 0.00 H new ATOM 0 HG23 THR A 22 1.673 4.787 -22.944 1.00 0.00 H new ATOM 343 N GLN A 23 0.690 3.839 -20.078 1.00 0.00 N ATOM 344 CA GLN A 23 -0.380 2.859 -20.154 1.00 0.00 C ATOM 345 C GLN A 23 -1.412 3.196 -19.094 1.00 0.00 C ATOM 346 O GLN A 23 -2.351 2.441 -18.859 1.00 0.00 O ATOM 347 CB GLN A 23 0.158 1.457 -19.878 1.00 0.00 C ATOM 348 CG GLN A 23 1.147 1.049 -20.972 1.00 0.00 C ATOM 349 CD GLN A 23 0.409 0.398 -22.131 1.00 0.00 C ATOM 350 OE1 GLN A 23 -0.534 -0.362 -21.915 1.00 0.00 O ATOM 351 NE2 GLN A 23 0.782 0.644 -23.353 1.00 0.00 N ATOM 0 H GLN A 23 1.488 3.542 -19.517 1.00 0.00 H new ATOM 0 HA GLN A 23 -0.818 2.882 -21.152 1.00 0.00 H new ATOM 0 HB2 GLN A 23 0.649 1.432 -18.905 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -0.666 0.744 -19.837 1.00 0.00 H new ATOM 0 HG2 GLN A 23 1.692 1.925 -21.324 1.00 0.00 H new ATOM 0 HG3 GLN A 23 1.884 0.356 -20.566 1.00 0.00 H new ATOM 0 HE21 GLN A 23 1.564 1.274 -23.530 1.00 0.00 H new ATOM 0 HE22 GLN A 23 0.292 0.207 -24.134 1.00 0.00 H new ATOM 360 N GLY A 24 -1.203 4.323 -18.430 1.00 0.00 N ATOM 361 CA GLY A 24 -2.091 4.744 -17.365 1.00 0.00 C ATOM 362 C GLY A 24 -1.843 3.887 -16.144 1.00 0.00 C ATOM 363 O GLY A 24 -2.629 3.865 -15.197 1.00 0.00 O ATOM 0 H GLY A 24 -0.427 4.959 -18.612 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -1.922 5.794 -17.128 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -3.129 4.653 -17.683 1.00 0.00 H new ATOM 367 N VAL A 25 -0.726 3.194 -16.192 1.00 0.00 N ATOM 368 CA VAL A 25 -0.300 2.324 -15.125 1.00 0.00 C ATOM 369 C VAL A 25 0.820 3.006 -14.384 1.00 0.00 C ATOM 370 O VAL A 25 1.940 3.129 -14.873 1.00 0.00 O ATOM 371 CB VAL A 25 0.149 1.007 -15.731 1.00 0.00 C ATOM 372 CG1 VAL A 25 0.382 -0.004 -14.628 1.00 0.00 C ATOM 373 CG2 VAL A 25 -0.937 0.480 -16.682 1.00 0.00 C ATOM 0 H VAL A 25 -0.083 3.221 -16.983 1.00 0.00 H new ATOM 0 HA VAL A 25 -1.107 2.119 -14.422 1.00 0.00 H new ATOM 0 HB VAL A 25 1.074 1.163 -16.286 1.00 0.00 H new ATOM 0 HG11 VAL A 25 0.704 -0.950 -15.063 1.00 0.00 H new ATOM 0 HG12 VAL A 25 1.153 0.366 -13.952 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -0.544 -0.157 -14.073 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -0.613 -0.466 -17.116 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -1.863 0.326 -16.128 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -1.107 1.205 -17.478 1.00 0.00 H new ATOM 383 N ILE A 26 0.479 3.506 -13.225 1.00 0.00 N ATOM 384 CA ILE A 26 1.419 4.252 -12.437 1.00 0.00 C ATOM 385 C ILE A 26 2.363 3.383 -11.631 1.00 0.00 C ATOM 386 O ILE A 26 1.976 2.777 -10.630 1.00 0.00 O ATOM 387 CB ILE A 26 0.666 5.164 -11.486 1.00 0.00 C ATOM 388 CG1 ILE A 26 -0.524 5.808 -12.207 1.00 0.00 C ATOM 389 CG2 ILE A 26 1.620 6.246 -11.019 1.00 0.00 C ATOM 390 CD1 ILE A 26 -1.760 4.915 -12.060 1.00 0.00 C ATOM 0 H ILE A 26 -0.446 3.409 -12.807 1.00 0.00 H new ATOM 0 HA ILE A 26 2.028 4.820 -13.140 1.00 0.00 H new ATOM 0 HB ILE A 26 0.291 4.591 -10.638 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -0.724 6.795 -11.789 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -0.289 5.950 -13.262 1.00 0.00 H new ATOM 0 HG21 ILE A 26 1.102 6.916 -10.333 1.00 0.00 H new ATOM 0 HG22 ILE A 26 2.468 5.788 -10.509 1.00 0.00 H new ATOM 0 HG23 ILE A 26 1.977 6.812 -11.879 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -2.604 5.375 -12.573 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -1.557 3.938 -12.499 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -1.999 4.796 -11.003 1.00 0.00 H new ATOM 402 N LEU A 27 3.623 3.408 -12.025 1.00 0.00 N ATOM 403 CA LEU A 27 4.657 2.710 -11.294 1.00 0.00 C ATOM 404 C LEU A 27 5.485 3.774 -10.609 1.00 0.00 C ATOM 405 O LEU A 27 5.055 4.923 -10.532 1.00 0.00 O ATOM 406 CB LEU A 27 5.555 1.884 -12.202 1.00 0.00 C ATOM 407 CG LEU A 27 5.038 0.460 -12.280 1.00 0.00 C ATOM 408 CD1 LEU A 27 4.555 0.194 -13.697 1.00 0.00 C ATOM 409 CD2 LEU A 27 6.179 -0.493 -11.938 1.00 0.00 C ATOM 0 H LEU A 27 3.953 3.907 -12.851 1.00 0.00 H new ATOM 0 HA LEU A 27 4.199 2.014 -10.591 1.00 0.00 H new ATOM 0 HB2 LEU A 27 5.584 2.325 -13.198 1.00 0.00 H new ATOM 0 HB3 LEU A 27 6.576 1.889 -11.821 1.00 0.00 H new ATOM 0 HG LEU A 27 4.216 0.312 -11.580 1.00 0.00 H new ATOM 0 HD11 LEU A 27 4.180 -0.827 -13.768 1.00 0.00 H new ATOM 0 HD12 LEU A 27 3.756 0.892 -13.946 1.00 0.00 H new ATOM 0 HD13 LEU A 27 5.382 0.326 -14.394 1.00 0.00 H new ATOM 0 HD21 LEU A 27 5.822 -1.522 -11.990 1.00 0.00 H new ATOM 0 HD22 LEU A 27 6.994 -0.355 -12.649 1.00 0.00 H new ATOM 0 HD23 LEU A 27 6.538 -0.284 -10.930 1.00 0.00 H new ATOM 421 N THR A 28 6.667 3.419 -10.157 1.00 0.00 N ATOM 422 CA THR A 28 7.549 4.377 -9.518 1.00 0.00 C ATOM 423 C THR A 28 8.811 3.656 -9.076 1.00 0.00 C ATOM 424 O THR A 28 8.790 2.443 -8.857 1.00 0.00 O ATOM 425 CB THR A 28 6.878 5.028 -8.293 1.00 0.00 C ATOM 426 OG1 THR A 28 5.904 5.979 -8.710 1.00 0.00 O ATOM 427 CG2 THR A 28 7.926 5.747 -7.439 1.00 0.00 C ATOM 0 H THR A 28 7.043 2.473 -10.219 1.00 0.00 H new ATOM 0 HA THR A 28 7.785 5.166 -10.232 1.00 0.00 H new ATOM 0 HB THR A 28 6.399 4.242 -7.710 1.00 0.00 H new ATOM 0 HG1 THR A 28 5.641 5.793 -9.636 1.00 0.00 H new ATOM 0 HG21 THR A 28 7.441 6.204 -6.576 1.00 0.00 H new ATOM 0 HG22 THR A 28 8.672 5.029 -7.098 1.00 0.00 H new ATOM 0 HG23 THR A 28 8.411 6.521 -8.034 1.00 0.00 H new ATOM 435 N ILE A 29 9.897 4.399 -8.939 1.00 0.00 N ATOM 436 CA ILE A 29 11.158 3.813 -8.513 1.00 0.00 C ATOM 437 C ILE A 29 11.331 4.005 -7.013 1.00 0.00 C ATOM 438 O ILE A 29 11.131 5.104 -6.497 1.00 0.00 O ATOM 439 CB ILE A 29 12.330 4.463 -9.264 1.00 0.00 C ATOM 440 CG1 ILE A 29 11.815 5.188 -10.518 1.00 0.00 C ATOM 441 CG2 ILE A 29 13.324 3.382 -9.681 1.00 0.00 C ATOM 442 CD1 ILE A 29 11.137 4.185 -11.460 1.00 0.00 C ATOM 0 H ILE A 29 9.932 5.403 -9.115 1.00 0.00 H new ATOM 0 HA ILE A 29 11.147 2.747 -8.741 1.00 0.00 H new ATOM 0 HB ILE A 29 12.818 5.184 -8.608 1.00 0.00 H new ATOM 0 HG12 ILE A 29 11.108 5.968 -10.233 1.00 0.00 H new ATOM 0 HG13 ILE A 29 12.642 5.679 -11.030 1.00 0.00 H new ATOM 0 HG21 ILE A 29 14.157 3.840 -10.214 1.00 0.00 H new ATOM 0 HG22 ILE A 29 13.698 2.870 -8.794 1.00 0.00 H new ATOM 0 HG23 ILE A 29 12.827 2.663 -10.333 1.00 0.00 H new ATOM 0 HD11 ILE A 29 10.775 4.706 -12.346 1.00 0.00 H new ATOM 0 HD12 ILE A 29 11.856 3.421 -11.757 1.00 0.00 H new ATOM 0 HD13 ILE A 29 10.298 3.714 -10.947 1.00 0.00 H new ATOM 454 N GLN A 30 11.693 2.937 -6.321 1.00 0.00 N ATOM 455 CA GLN A 30 11.886 3.006 -4.878 1.00 0.00 C ATOM 456 C GLN A 30 13.378 3.057 -4.549 1.00 0.00 C ATOM 457 O GLN A 30 14.208 2.563 -5.315 1.00 0.00 O ATOM 458 CB GLN A 30 11.233 1.793 -4.202 1.00 0.00 C ATOM 459 CG GLN A 30 9.758 2.088 -3.898 1.00 0.00 C ATOM 460 CD GLN A 30 9.636 3.171 -2.834 1.00 0.00 C ATOM 461 OE1 GLN A 30 9.722 4.422 -3.180 1.00 0.00 O flip ATOM 462 NE2 GLN A 30 9.440 2.867 -1.657 1.00 0.00 N flip ATOM 0 H GLN A 30 11.859 2.017 -6.730 1.00 0.00 H new ATOM 0 HA GLN A 30 11.414 3.913 -4.501 1.00 0.00 H new ATOM 0 HB2 GLN A 30 11.311 0.920 -4.850 1.00 0.00 H new ATOM 0 HB3 GLN A 30 11.761 1.553 -3.279 1.00 0.00 H new ATOM 0 HG2 GLN A 30 9.250 2.406 -4.808 1.00 0.00 H new ATOM 0 HG3 GLN A 30 9.262 1.179 -3.558 1.00 0.00 H new ATOM 0 HE21 GLN A 30 9.373 1.885 -1.388 1.00 0.00 H new ATOM 0 HE22 GLN A 30 9.345 3.597 -0.951 1.00 0.00 H new ATOM 471 N GLN A 31 13.713 3.665 -3.414 1.00 0.00 N ATOM 472 CA GLN A 31 15.108 3.788 -2.999 1.00 0.00 C ATOM 473 C GLN A 31 15.627 2.464 -2.445 1.00 0.00 C ATOM 474 O GLN A 31 15.337 2.099 -1.306 1.00 0.00 O ATOM 475 CB GLN A 31 15.253 4.882 -1.934 1.00 0.00 C ATOM 476 CG GLN A 31 16.737 5.163 -1.682 1.00 0.00 C ATOM 477 CD GLN A 31 16.993 6.665 -1.656 1.00 0.00 C ATOM 478 OE1 GLN A 31 17.614 7.173 -0.722 1.00 0.00 O ATOM 479 NE2 GLN A 31 16.547 7.414 -2.626 1.00 0.00 N ATOM 0 H GLN A 31 13.041 4.079 -2.768 1.00 0.00 H new ATOM 0 HA GLN A 31 15.698 4.058 -3.875 1.00 0.00 H new ATOM 0 HB2 GLN A 31 14.751 5.792 -2.263 1.00 0.00 H new ATOM 0 HB3 GLN A 31 14.770 4.568 -1.009 1.00 0.00 H new ATOM 0 HG2 GLN A 31 17.043 4.719 -0.735 1.00 0.00 H new ATOM 0 HG3 GLN A 31 17.340 4.698 -2.462 1.00 0.00 H new ATOM 0 HE21 GLN A 31 16.033 6.993 -3.400 1.00 0.00 H new ATOM 0 HE22 GLN A 31 16.713 8.420 -2.611 1.00 0.00 H new ATOM 488 N HIS A 32 16.407 1.760 -3.255 1.00 0.00 N ATOM 489 CA HIS A 32 16.976 0.482 -2.843 1.00 0.00 C ATOM 490 C HIS A 32 18.284 0.238 -3.570 1.00 0.00 C ATOM 491 O HIS A 32 18.746 1.084 -4.342 1.00 0.00 O ATOM 492 CB HIS A 32 16.006 -0.659 -3.171 1.00 0.00 C ATOM 493 CG HIS A 32 15.483 -1.282 -1.904 1.00 0.00 C ATOM 494 ND1 HIS A 32 14.322 -2.040 -1.886 1.00 0.00 N ATOM 495 CD2 HIS A 32 15.942 -1.271 -0.609 1.00 0.00 C ATOM 496 CE1 HIS A 32 14.120 -2.444 -0.619 1.00 0.00 C ATOM 497 NE2 HIS A 32 15.080 -2.004 0.200 1.00 0.00 N ATOM 0 H HIS A 32 16.660 2.051 -4.199 1.00 0.00 H new ATOM 0 HA HIS A 32 17.152 0.514 -1.768 1.00 0.00 H new ATOM 0 HB2 HIS A 32 15.176 -0.280 -3.767 1.00 0.00 H new ATOM 0 HB3 HIS A 32 16.512 -1.414 -3.773 1.00 0.00 H new ATOM 0 HD1 HIS A 32 13.729 -2.253 -2.688 1.00 0.00 H new ATOM 0 HD2 HIS A 32 16.836 -0.769 -0.271 1.00 0.00 H new ATOM 0 HE1 HIS A 32 13.284 -3.050 -0.302 1.00 0.00 H new ATOM 505 N ASN A 33 18.864 -0.932 -3.331 1.00 0.00 N ATOM 506 CA ASN A 33 20.112 -1.297 -3.982 1.00 0.00 C ATOM 507 C ASN A 33 20.014 -0.984 -5.460 1.00 0.00 C ATOM 508 O ASN A 33 20.973 -0.522 -6.077 1.00 0.00 O ATOM 509 CB ASN A 33 20.394 -2.788 -3.797 1.00 0.00 C ATOM 510 CG ASN A 33 21.714 -3.162 -4.470 1.00 0.00 C ATOM 511 OD1 ASN A 33 21.781 -3.267 -5.699 1.00 0.00 O ATOM 512 ND2 ASN A 33 22.771 -3.378 -3.739 1.00 0.00 N ATOM 0 H ASN A 33 18.492 -1.638 -2.696 1.00 0.00 H new ATOM 0 HA ASN A 33 20.925 -0.727 -3.533 1.00 0.00 H new ATOM 0 HB2 ASN A 33 20.438 -3.028 -2.735 1.00 0.00 H new ATOM 0 HB3 ASN A 33 19.581 -3.375 -4.223 1.00 0.00 H new ATOM 0 HD21 ASN A 33 23.654 -3.634 -4.182 1.00 0.00 H new ATOM 0 HD22 ASN A 33 22.716 -3.291 -2.724 1.00 0.00 H new ATOM 519 N GLN A 34 18.835 -1.229 -6.013 1.00 0.00 N ATOM 520 CA GLN A 34 18.586 -0.965 -7.417 1.00 0.00 C ATOM 521 C GLN A 34 17.205 -0.348 -7.591 1.00 0.00 C ATOM 522 O GLN A 34 16.424 -0.276 -6.642 1.00 0.00 O ATOM 523 CB GLN A 34 18.697 -2.255 -8.228 1.00 0.00 C ATOM 524 CG GLN A 34 20.117 -2.368 -8.792 1.00 0.00 C ATOM 525 CD GLN A 34 20.517 -3.831 -8.934 1.00 0.00 C ATOM 526 OE1 GLN A 34 20.195 -4.466 -9.939 1.00 0.00 O ATOM 527 NE2 GLN A 34 21.206 -4.408 -7.989 1.00 0.00 N ATOM 0 H GLN A 34 18.036 -1.611 -5.507 1.00 0.00 H new ATOM 0 HA GLN A 34 19.335 -0.263 -7.782 1.00 0.00 H new ATOM 0 HB2 GLN A 34 18.472 -3.116 -7.599 1.00 0.00 H new ATOM 0 HB3 GLN A 34 17.969 -2.254 -9.039 1.00 0.00 H new ATOM 0 HG2 GLN A 34 20.170 -1.874 -9.762 1.00 0.00 H new ATOM 0 HG3 GLN A 34 20.818 -1.855 -8.134 1.00 0.00 H new ATOM 0 HE21 GLN A 34 21.472 -3.881 -7.157 1.00 0.00 H new ATOM 0 HE22 GLN A 34 21.479 -5.386 -8.082 1.00 0.00 H new ATOM 536 N SER A 35 16.926 0.104 -8.802 1.00 0.00 N ATOM 537 CA SER A 35 15.654 0.739 -9.123 1.00 0.00 C ATOM 538 C SER A 35 14.453 -0.160 -8.828 1.00 0.00 C ATOM 539 O SER A 35 13.819 -0.684 -9.749 1.00 0.00 O ATOM 540 CB SER A 35 15.663 1.131 -10.594 1.00 0.00 C ATOM 541 OG SER A 35 17.003 1.078 -11.080 1.00 0.00 O ATOM 0 H SER A 35 17.571 0.043 -9.590 1.00 0.00 H new ATOM 0 HA SER A 35 15.547 1.619 -8.488 1.00 0.00 H new ATOM 0 HB2 SER A 35 15.027 0.456 -11.167 1.00 0.00 H new ATOM 0 HB3 SER A 35 15.257 2.135 -10.719 1.00 0.00 H new ATOM 0 HG SER A 35 17.168 0.203 -11.490 1.00 0.00 H new ATOM 547 N ASP A 36 14.097 -0.292 -7.549 1.00 0.00 N ATOM 548 CA ASP A 36 12.915 -1.074 -7.202 1.00 0.00 C ATOM 549 C ASP A 36 11.739 -0.352 -7.805 1.00 0.00 C ATOM 550 O ASP A 36 11.593 0.856 -7.628 1.00 0.00 O ATOM 551 CB ASP A 36 12.707 -1.178 -5.687 1.00 0.00 C ATOM 552 CG ASP A 36 13.259 -2.481 -5.120 1.00 0.00 C ATOM 553 OD1 ASP A 36 13.747 -3.292 -5.878 1.00 0.00 O ATOM 554 OD2 ASP A 36 13.180 -2.652 -3.922 1.00 0.00 O ATOM 0 H ASP A 36 14.594 0.120 -6.759 1.00 0.00 H new ATOM 0 HA ASP A 36 13.029 -2.091 -7.578 1.00 0.00 H new ATOM 0 HB2 ASP A 36 13.193 -0.335 -5.196 1.00 0.00 H new ATOM 0 HB3 ASP A 36 11.643 -1.107 -5.462 1.00 0.00 H new ATOM 559 N VAL A 37 10.929 -1.070 -8.534 1.00 0.00 N ATOM 560 CA VAL A 37 9.797 -0.460 -9.185 1.00 0.00 C ATOM 561 C VAL A 37 8.507 -0.865 -8.501 1.00 0.00 C ATOM 562 O VAL A 37 8.185 -2.051 -8.399 1.00 0.00 O ATOM 563 CB VAL A 37 9.777 -0.852 -10.658 1.00 0.00 C ATOM 564 CG1 VAL A 37 9.520 0.391 -11.511 1.00 0.00 C ATOM 565 CG2 VAL A 37 11.132 -1.457 -11.041 1.00 0.00 C ATOM 0 H VAL A 37 11.029 -2.073 -8.693 1.00 0.00 H new ATOM 0 HA VAL A 37 9.887 0.624 -9.113 1.00 0.00 H new ATOM 0 HB VAL A 37 8.987 -1.583 -10.830 1.00 0.00 H new ATOM 0 HG11 VAL A 37 9.505 0.113 -12.565 1.00 0.00 H new ATOM 0 HG12 VAL A 37 8.559 0.828 -11.238 1.00 0.00 H new ATOM 0 HG13 VAL A 37 10.312 1.120 -11.339 1.00 0.00 H new ATOM 0 HG21 VAL A 37 11.120 -1.738 -12.094 1.00 0.00 H new ATOM 0 HG22 VAL A 37 11.920 -0.723 -10.870 1.00 0.00 H new ATOM 0 HG23 VAL A 37 11.321 -2.341 -10.432 1.00 0.00 H new ATOM 575 N TRP A 38 7.782 0.133 -8.033 1.00 0.00 N ATOM 576 CA TRP A 38 6.526 -0.097 -7.346 1.00 0.00 C ATOM 577 C TRP A 38 5.365 0.338 -8.215 1.00 0.00 C ATOM 578 O TRP A 38 5.524 1.181 -9.095 1.00 0.00 O ATOM 579 CB TRP A 38 6.495 0.693 -6.045 1.00 0.00 C ATOM 580 CG TRP A 38 7.298 -0.008 -5.013 1.00 0.00 C ATOM 581 CD1 TRP A 38 8.569 -0.450 -5.144 1.00 0.00 C ATOM 582 CD2 TRP A 38 6.878 -0.350 -3.684 1.00 0.00 C ATOM 583 NE1 TRP A 38 8.951 -1.038 -3.950 1.00 0.00 N ATOM 584 CE2 TRP A 38 7.936 -1.001 -3.017 1.00 0.00 C ATOM 585 CE3 TRP A 38 5.683 -0.148 -3.003 1.00 0.00 C ATOM 586 CZ2 TRP A 38 7.799 -1.444 -1.703 1.00 0.00 C ATOM 587 CZ3 TRP A 38 5.535 -0.586 -1.697 1.00 0.00 C ATOM 588 CH2 TRP A 38 6.591 -1.234 -1.037 1.00 0.00 C ATOM 0 H TRP A 38 8.043 1.115 -8.117 1.00 0.00 H new ATOM 0 HA TRP A 38 6.439 -1.162 -7.133 1.00 0.00 H new ATOM 0 HB2 TRP A 38 6.891 1.696 -6.208 1.00 0.00 H new ATOM 0 HB3 TRP A 38 5.466 0.808 -5.703 1.00 0.00 H new ATOM 0 HD1 TRP A 38 9.182 -0.360 -6.029 1.00 0.00 H new ATOM 0 HE1 TRP A 38 9.870 -1.448 -3.781 1.00 0.00 H new ATOM 0 HE3 TRP A 38 4.864 0.354 -3.496 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 8.618 -1.944 -1.206 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 4.599 -0.428 -1.182 1.00 0.00 H new ATOM 0 HH2 TRP A 38 6.469 -1.569 -0.017 1.00 0.00 H new ATOM 599 N LEU A 39 4.197 -0.219 -7.940 1.00 0.00 N ATOM 600 CA LEU A 39 3.000 0.132 -8.677 1.00 0.00 C ATOM 601 C LEU A 39 2.073 0.933 -7.789 1.00 0.00 C ATOM 602 O LEU A 39 1.907 0.630 -6.606 1.00 0.00 O ATOM 603 CB LEU A 39 2.271 -1.118 -9.163 1.00 0.00 C ATOM 604 CG LEU A 39 0.928 -0.731 -9.769 1.00 0.00 C ATOM 605 CD1 LEU A 39 1.135 -0.001 -11.097 1.00 0.00 C ATOM 606 CD2 LEU A 39 0.138 -1.995 -10.017 1.00 0.00 C ATOM 0 H LEU A 39 4.055 -0.917 -7.210 1.00 0.00 H new ATOM 0 HA LEU A 39 3.294 0.725 -9.543 1.00 0.00 H new ATOM 0 HB2 LEU A 39 2.878 -1.639 -9.904 1.00 0.00 H new ATOM 0 HB3 LEU A 39 2.120 -1.808 -8.333 1.00 0.00 H new ATOM 0 HG LEU A 39 0.395 -0.070 -9.085 1.00 0.00 H new ATOM 0 HD11 LEU A 39 0.167 0.269 -11.518 1.00 0.00 H new ATOM 0 HD12 LEU A 39 1.722 0.902 -10.928 1.00 0.00 H new ATOM 0 HD13 LEU A 39 1.664 -0.653 -11.792 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -0.829 -1.741 -10.451 1.00 0.00 H new ATOM 0 HD22 LEU A 39 0.687 -2.638 -10.705 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -0.015 -2.519 -9.074 1.00 0.00 H new ATOM 618 N ALA A 40 1.457 1.932 -8.379 1.00 0.00 N ATOM 619 CA ALA A 40 0.509 2.769 -7.668 1.00 0.00 C ATOM 620 C ALA A 40 -0.877 2.329 -8.076 1.00 0.00 C ATOM 621 O ALA A 40 -1.780 2.172 -7.252 1.00 0.00 O ATOM 622 CB ALA A 40 0.732 4.230 -8.037 1.00 0.00 C ATOM 0 H ALA A 40 1.595 2.188 -9.357 1.00 0.00 H new ATOM 0 HA ALA A 40 0.636 2.671 -6.590 1.00 0.00 H new ATOM 0 HB1 ALA A 40 0.017 4.854 -7.500 1.00 0.00 H new ATOM 0 HB2 ALA A 40 1.746 4.523 -7.765 1.00 0.00 H new ATOM 0 HB3 ALA A 40 0.592 4.360 -9.110 1.00 0.00 H new ATOM 628 N ASP A 41 -1.009 2.085 -9.367 1.00 0.00 N ATOM 629 CA ASP A 41 -2.254 1.609 -9.926 1.00 0.00 C ATOM 630 C ASP A 41 -2.420 0.150 -9.562 1.00 0.00 C ATOM 631 O ASP A 41 -2.565 -0.679 -10.437 1.00 0.00 O ATOM 632 CB ASP A 41 -2.224 1.723 -11.455 1.00 0.00 C ATOM 633 CG ASP A 41 -3.640 1.867 -11.994 1.00 0.00 C ATOM 634 OD1 ASP A 41 -4.537 1.255 -11.438 1.00 0.00 O ATOM 635 OD2 ASP A 41 -3.817 2.587 -12.955 1.00 0.00 O ATOM 0 H ASP A 41 -0.262 2.211 -10.050 1.00 0.00 H new ATOM 0 HA ASP A 41 -3.076 2.207 -9.532 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -1.624 2.583 -11.752 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -1.751 0.840 -11.885 1.00 0.00 H new ATOM 640 N GLU A 42 -2.351 -0.160 -8.274 1.00 0.00 N ATOM 641 CA GLU A 42 -2.450 -1.542 -7.819 1.00 0.00 C ATOM 642 C GLU A 42 -3.409 -2.367 -8.663 1.00 0.00 C ATOM 643 O GLU A 42 -3.190 -3.563 -8.859 1.00 0.00 O ATOM 644 CB GLU A 42 -2.839 -1.572 -6.348 1.00 0.00 C ATOM 645 CG GLU A 42 -1.563 -1.365 -5.534 1.00 0.00 C ATOM 646 CD GLU A 42 -1.873 -0.712 -4.193 1.00 0.00 C ATOM 647 OE1 GLU A 42 -2.894 -1.037 -3.615 1.00 0.00 O ATOM 648 OE2 GLU A 42 -1.084 0.102 -3.756 1.00 0.00 O ATOM 0 H GLU A 42 -2.227 0.524 -7.527 1.00 0.00 H new ATOM 0 HA GLU A 42 -1.470 -2.004 -7.938 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -3.566 -0.791 -6.127 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -3.306 -2.523 -6.094 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -1.071 -2.324 -5.371 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -0.867 -0.741 -6.094 1.00 0.00 H new ATOM 655 N SER A 43 -4.424 -1.734 -9.208 1.00 0.00 N ATOM 656 CA SER A 43 -5.348 -2.435 -10.083 1.00 0.00 C ATOM 657 C SER A 43 -4.550 -3.085 -11.204 1.00 0.00 C ATOM 658 O SER A 43 -4.919 -4.117 -11.762 1.00 0.00 O ATOM 659 CB SER A 43 -6.297 -1.425 -10.701 1.00 0.00 C ATOM 660 OG SER A 43 -6.078 -0.145 -10.111 1.00 0.00 O ATOM 0 H SER A 43 -4.633 -0.746 -9.066 1.00 0.00 H new ATOM 0 HA SER A 43 -5.904 -3.185 -9.520 1.00 0.00 H new ATOM 0 HB2 SER A 43 -6.139 -1.373 -11.778 1.00 0.00 H new ATOM 0 HB3 SER A 43 -7.330 -1.737 -10.545 1.00 0.00 H new ATOM 0 HG SER A 43 -5.740 0.475 -10.791 1.00 0.00 H new ATOM 666 N GLN A 44 -3.459 -2.416 -11.515 1.00 0.00 N ATOM 667 CA GLN A 44 -2.539 -2.804 -12.557 1.00 0.00 C ATOM 668 C GLN A 44 -1.465 -3.739 -12.025 1.00 0.00 C ATOM 669 O GLN A 44 -0.683 -4.284 -12.791 1.00 0.00 O ATOM 670 CB GLN A 44 -1.869 -1.543 -13.092 1.00 0.00 C ATOM 671 CG GLN A 44 -2.884 -0.651 -13.812 1.00 0.00 C ATOM 672 CD GLN A 44 -3.418 -1.334 -15.065 1.00 0.00 C ATOM 673 OE1 GLN A 44 -3.093 -2.489 -15.329 1.00 0.00 O ATOM 674 NE2 GLN A 44 -4.215 -0.687 -15.861 1.00 0.00 N ATOM 0 H GLN A 44 -3.182 -1.561 -11.033 1.00 0.00 H new ATOM 0 HA GLN A 44 -3.091 -3.325 -13.339 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -1.413 -0.992 -12.270 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -1.067 -1.815 -13.778 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -3.710 -0.418 -13.140 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -2.415 0.296 -14.081 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -4.486 0.272 -15.643 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -4.570 -1.138 -16.704 1.00 0.00 H new ATOM 683 N ALA A 45 -1.419 -3.911 -10.714 1.00 0.00 N ATOM 684 CA ALA A 45 -0.416 -4.775 -10.092 1.00 0.00 C ATOM 685 C ALA A 45 -0.187 -5.999 -10.932 1.00 0.00 C ATOM 686 O ALA A 45 0.882 -6.198 -11.505 1.00 0.00 O ATOM 687 CB ALA A 45 -0.929 -5.230 -8.747 1.00 0.00 C ATOM 0 H ALA A 45 -2.061 -3.467 -10.057 1.00 0.00 H new ATOM 0 HA ALA A 45 0.514 -4.215 -9.992 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -0.188 -5.875 -8.274 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -1.110 -4.361 -8.114 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -1.859 -5.782 -8.880 1.00 0.00 H new ATOM 693 N GLU A 46 -1.223 -6.795 -10.999 1.00 0.00 N ATOM 694 CA GLU A 46 -1.209 -8.013 -11.770 1.00 0.00 C ATOM 695 C GLU A 46 -0.678 -7.718 -13.160 1.00 0.00 C ATOM 696 O GLU A 46 0.147 -8.451 -13.702 1.00 0.00 O ATOM 697 CB GLU A 46 -2.639 -8.509 -11.860 1.00 0.00 C ATOM 698 CG GLU A 46 -3.482 -7.435 -12.556 1.00 0.00 C ATOM 699 CD GLU A 46 -4.960 -7.727 -12.368 1.00 0.00 C ATOM 700 OE1 GLU A 46 -5.420 -7.659 -11.244 1.00 0.00 O ATOM 701 OE2 GLU A 46 -5.614 -8.025 -13.350 1.00 0.00 O ATOM 0 H GLU A 46 -2.105 -6.616 -10.518 1.00 0.00 H new ATOM 0 HA GLU A 46 -0.572 -8.765 -11.304 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -2.681 -9.444 -12.418 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -3.033 -8.714 -10.864 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -3.243 -6.453 -12.148 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -3.242 -7.405 -13.619 1.00 0.00 H new ATOM 708 N ARG A 47 -1.153 -6.610 -13.707 1.00 0.00 N ATOM 709 CA ARG A 47 -0.739 -6.164 -15.021 1.00 0.00 C ATOM 710 C ARG A 47 0.729 -5.900 -15.000 1.00 0.00 C ATOM 711 O ARG A 47 1.513 -6.605 -15.604 1.00 0.00 O ATOM 712 CB ARG A 47 -1.466 -4.869 -15.384 1.00 0.00 C ATOM 713 CG ARG A 47 -1.370 -4.621 -16.884 1.00 0.00 C ATOM 714 CD ARG A 47 -0.984 -3.160 -17.105 1.00 0.00 C ATOM 715 NE ARG A 47 -0.195 -2.999 -18.325 1.00 0.00 N ATOM 716 CZ ARG A 47 -0.568 -2.175 -19.305 1.00 0.00 C ATOM 717 NH1 ARG A 47 -1.704 -1.538 -19.247 1.00 0.00 N ATOM 718 NH2 ARG A 47 0.204 -2.021 -20.337 1.00 0.00 N ATOM 0 H ARG A 47 -1.833 -6.000 -13.253 1.00 0.00 H new ATOM 0 HA ARG A 47 -0.978 -6.933 -15.756 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -2.512 -4.933 -15.084 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -1.029 -4.032 -14.840 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -0.627 -5.282 -17.331 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -2.323 -4.839 -17.367 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -1.884 -2.549 -17.168 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -0.413 -2.799 -16.250 1.00 0.00 H new ATOM 0 HE ARG A 47 0.667 -3.533 -18.430 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -2.320 -1.667 -18.445 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -1.976 -0.911 -20.004 1.00 0.00 H new ATOM 0 HH21 ARG A 47 1.087 -2.528 -20.393 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -0.073 -1.393 -21.092 1.00 0.00 H new ATOM 732 N VAL A 48 1.072 -4.876 -14.271 1.00 0.00 N ATOM 733 CA VAL A 48 2.435 -4.472 -14.112 1.00 0.00 C ATOM 734 C VAL A 48 3.300 -5.646 -13.744 1.00 0.00 C ATOM 735 O VAL A 48 4.194 -6.028 -14.494 1.00 0.00 O ATOM 736 CB VAL A 48 2.463 -3.409 -13.036 1.00 0.00 C ATOM 737 CG1 VAL A 48 3.833 -2.774 -13.014 1.00 0.00 C ATOM 738 CG2 VAL A 48 1.405 -2.374 -13.384 1.00 0.00 C ATOM 0 H VAL A 48 0.404 -4.294 -13.766 1.00 0.00 H new ATOM 0 HA VAL A 48 2.832 -4.074 -15.046 1.00 0.00 H new ATOM 0 HB VAL A 48 2.258 -3.832 -12.053 1.00 0.00 H new ATOM 0 HG11 VAL A 48 3.865 -2.005 -12.242 1.00 0.00 H new ATOM 0 HG12 VAL A 48 4.583 -3.535 -12.800 1.00 0.00 H new ATOM 0 HG13 VAL A 48 4.040 -2.322 -13.984 1.00 0.00 H new ATOM 0 HG21 VAL A 48 1.399 -1.591 -12.626 1.00 0.00 H new ATOM 0 HG22 VAL A 48 1.630 -1.936 -14.356 1.00 0.00 H new ATOM 0 HG23 VAL A 48 0.426 -2.852 -13.420 1.00 0.00 H new ATOM 748 N ARG A 49 3.030 -6.216 -12.593 1.00 0.00 N ATOM 749 CA ARG A 49 3.799 -7.354 -12.142 1.00 0.00 C ATOM 750 C ARG A 49 3.961 -8.345 -13.293 1.00 0.00 C ATOM 751 O ARG A 49 5.005 -8.981 -13.437 1.00 0.00 O ATOM 752 CB ARG A 49 3.112 -8.033 -10.956 1.00 0.00 C ATOM 753 CG ARG A 49 3.980 -9.178 -10.445 1.00 0.00 C ATOM 754 CD ARG A 49 3.813 -9.278 -8.932 1.00 0.00 C ATOM 755 NE ARG A 49 5.111 -9.134 -8.265 1.00 0.00 N ATOM 756 CZ ARG A 49 5.320 -8.216 -7.316 1.00 0.00 C ATOM 757 NH1 ARG A 49 4.338 -7.451 -6.921 1.00 0.00 N ATOM 758 NH2 ARG A 49 6.501 -8.103 -6.769 1.00 0.00 N ATOM 0 H ARG A 49 2.292 -5.915 -11.957 1.00 0.00 H new ATOM 0 HA ARG A 49 4.781 -7.011 -11.816 1.00 0.00 H new ATOM 0 HB2 ARG A 49 2.942 -7.309 -10.159 1.00 0.00 H new ATOM 0 HB3 ARG A 49 2.135 -8.411 -11.257 1.00 0.00 H new ATOM 0 HG2 ARG A 49 3.689 -10.115 -10.920 1.00 0.00 H new ATOM 0 HG3 ARG A 49 5.025 -9.003 -10.699 1.00 0.00 H new ATOM 0 HD2 ARG A 49 3.130 -8.504 -8.583 1.00 0.00 H new ATOM 0 HD3 ARG A 49 3.367 -10.238 -8.671 1.00 0.00 H new ATOM 0 HE ARG A 49 5.877 -9.752 -8.533 1.00 0.00 H new ATOM 0 HH11 ARG A 49 3.412 -7.554 -7.337 1.00 0.00 H new ATOM 0 HH12 ARG A 49 4.497 -6.750 -6.197 1.00 0.00 H new ATOM 0 HH21 ARG A 49 7.261 -8.715 -7.066 1.00 0.00 H new ATOM 0 HH22 ARG A 49 6.663 -7.403 -6.045 1.00 0.00 H new ATOM 772 N ALA A 50 2.927 -8.448 -14.125 1.00 0.00 N ATOM 773 CA ALA A 50 2.971 -9.338 -15.279 1.00 0.00 C ATOM 774 C ALA A 50 3.730 -8.661 -16.407 1.00 0.00 C ATOM 775 O ALA A 50 4.607 -9.259 -17.034 1.00 0.00 O ATOM 776 CB ALA A 50 1.550 -9.667 -15.748 1.00 0.00 C ATOM 0 H ALA A 50 2.055 -7.929 -14.022 1.00 0.00 H new ATOM 0 HA ALA A 50 3.474 -10.263 -14.996 1.00 0.00 H new ATOM 0 HB1 ALA A 50 1.596 -10.332 -16.610 1.00 0.00 H new ATOM 0 HB2 ALA A 50 1.005 -10.156 -14.941 1.00 0.00 H new ATOM 0 HB3 ALA A 50 1.037 -8.747 -16.027 1.00 0.00 H new ATOM 782 N GLU A 51 3.381 -7.405 -16.647 1.00 0.00 N ATOM 783 CA GLU A 51 4.006 -6.612 -17.686 1.00 0.00 C ATOM 784 C GLU A 51 5.478 -6.856 -17.729 1.00 0.00 C ATOM 785 O GLU A 51 5.994 -7.188 -18.765 1.00 0.00 O ATOM 786 CB GLU A 51 3.741 -5.134 -17.457 1.00 0.00 C ATOM 787 CG GLU A 51 2.284 -4.862 -17.814 1.00 0.00 C ATOM 788 CD GLU A 51 2.191 -4.497 -19.282 1.00 0.00 C ATOM 789 OE1 GLU A 51 2.165 -5.402 -20.091 1.00 0.00 O ATOM 790 OE2 GLU A 51 2.149 -3.318 -19.575 1.00 0.00 O ATOM 0 H GLU A 51 2.657 -6.911 -16.125 1.00 0.00 H new ATOM 0 HA GLU A 51 3.573 -6.910 -18.641 1.00 0.00 H new ATOM 0 HB2 GLU A 51 3.936 -4.867 -16.418 1.00 0.00 H new ATOM 0 HB3 GLU A 51 4.405 -4.527 -18.072 1.00 0.00 H new ATOM 0 HG2 GLU A 51 1.676 -5.742 -17.607 1.00 0.00 H new ATOM 0 HG3 GLU A 51 1.892 -4.052 -17.200 1.00 0.00 H new ATOM 797 N LEU A 52 6.159 -6.689 -16.617 1.00 0.00 N ATOM 798 CA LEU A 52 7.586 -6.897 -16.620 1.00 0.00 C ATOM 799 C LEU A 52 7.962 -8.028 -17.575 1.00 0.00 C ATOM 800 O LEU A 52 8.592 -7.787 -18.602 1.00 0.00 O ATOM 801 CB LEU A 52 8.086 -7.191 -15.220 1.00 0.00 C ATOM 802 CG LEU A 52 8.220 -5.878 -14.449 1.00 0.00 C ATOM 803 CD1 LEU A 52 9.407 -5.105 -15.006 1.00 0.00 C ATOM 804 CD2 LEU A 52 6.963 -5.021 -14.594 1.00 0.00 C ATOM 0 H LEU A 52 5.758 -6.416 -15.720 1.00 0.00 H new ATOM 0 HA LEU A 52 8.065 -5.982 -16.968 1.00 0.00 H new ATOM 0 HB2 LEU A 52 7.395 -7.859 -14.707 1.00 0.00 H new ATOM 0 HB3 LEU A 52 9.048 -7.701 -15.264 1.00 0.00 H new ATOM 0 HG LEU A 52 8.363 -6.107 -13.393 1.00 0.00 H new ATOM 0 HD11 LEU A 52 9.515 -4.165 -14.465 1.00 0.00 H new ATOM 0 HD12 LEU A 52 10.314 -5.697 -14.889 1.00 0.00 H new ATOM 0 HD13 LEU A 52 9.243 -4.898 -16.064 1.00 0.00 H new ATOM 0 HD21 LEU A 52 7.088 -4.094 -14.035 1.00 0.00 H new ATOM 0 HD22 LEU A 52 6.799 -4.791 -15.647 1.00 0.00 H new ATOM 0 HD23 LEU A 52 6.104 -5.567 -14.204 1.00 0.00 H new ATOM 816 N ALA A 53 7.548 -9.250 -17.256 1.00 0.00 N ATOM 817 CA ALA A 53 7.839 -10.387 -18.127 1.00 0.00 C ATOM 818 C ALA A 53 7.495 -10.054 -19.566 1.00 0.00 C ATOM 819 O ALA A 53 8.173 -10.492 -20.490 1.00 0.00 O ATOM 820 CB ALA A 53 7.035 -11.602 -17.706 1.00 0.00 C ATOM 0 H ALA A 53 7.018 -9.478 -16.415 1.00 0.00 H new ATOM 0 HA ALA A 53 8.904 -10.606 -18.043 1.00 0.00 H new ATOM 0 HB1 ALA A 53 7.266 -12.438 -18.367 1.00 0.00 H new ATOM 0 HB2 ALA A 53 7.290 -11.869 -16.680 1.00 0.00 H new ATOM 0 HB3 ALA A 53 5.971 -11.374 -17.768 1.00 0.00 H new ATOM 826 N ARG A 54 6.451 -9.260 -19.745 1.00 0.00 N ATOM 827 CA ARG A 54 6.027 -8.845 -21.080 1.00 0.00 C ATOM 828 C ARG A 54 6.922 -7.706 -21.522 1.00 0.00 C ATOM 829 O ARG A 54 7.646 -7.793 -22.504 1.00 0.00 O ATOM 830 CB ARG A 54 4.570 -8.362 -21.054 1.00 0.00 C ATOM 831 CG ARG A 54 3.733 -9.232 -20.104 1.00 0.00 C ATOM 832 CD ARG A 54 2.702 -10.004 -20.917 1.00 0.00 C ATOM 833 NE ARG A 54 3.361 -10.626 -22.062 1.00 0.00 N ATOM 834 CZ ARG A 54 2.740 -10.796 -23.224 1.00 0.00 C ATOM 835 NH1 ARG A 54 1.477 -10.490 -23.351 1.00 0.00 N ATOM 836 NH2 ARG A 54 3.402 -11.273 -24.238 1.00 0.00 N ATOM 0 H ARG A 54 5.880 -8.889 -18.986 1.00 0.00 H new ATOM 0 HA ARG A 54 6.100 -9.687 -21.768 1.00 0.00 H new ATOM 0 HB2 ARG A 54 4.531 -7.321 -20.733 1.00 0.00 H new ATOM 0 HB3 ARG A 54 4.149 -8.402 -22.059 1.00 0.00 H new ATOM 0 HG2 ARG A 54 4.377 -9.923 -19.560 1.00 0.00 H new ATOM 0 HG3 ARG A 54 3.236 -8.608 -19.361 1.00 0.00 H new ATOM 0 HD2 ARG A 54 2.228 -10.765 -20.297 1.00 0.00 H new ATOM 0 HD3 ARG A 54 1.913 -9.333 -21.257 1.00 0.00 H new ATOM 0 HE ARG A 54 4.327 -10.939 -21.967 1.00 0.00 H new ATOM 0 HH11 ARG A 54 0.960 -10.117 -22.555 1.00 0.00 H new ATOM 0 HH12 ARG A 54 1.007 -10.623 -24.247 1.00 0.00 H new ATOM 0 HH21 ARG A 54 4.388 -11.512 -24.136 1.00 0.00 H new ATOM 0 HH22 ARG A 54 2.935 -11.407 -25.135 1.00 0.00 H new ATOM 850 N PHE A 55 6.886 -6.668 -20.721 1.00 0.00 N ATOM 851 CA PHE A 55 7.686 -5.481 -20.906 1.00 0.00 C ATOM 852 C PHE A 55 9.125 -5.875 -21.222 1.00 0.00 C ATOM 853 O PHE A 55 9.871 -5.126 -21.844 1.00 0.00 O ATOM 854 CB PHE A 55 7.593 -4.697 -19.605 1.00 0.00 C ATOM 855 CG PHE A 55 8.893 -4.060 -19.241 1.00 0.00 C ATOM 856 CD1 PHE A 55 9.244 -2.859 -19.825 1.00 0.00 C ATOM 857 CD2 PHE A 55 9.726 -4.660 -18.300 1.00 0.00 C ATOM 858 CE1 PHE A 55 10.443 -2.237 -19.471 1.00 0.00 C ATOM 859 CE2 PHE A 55 10.929 -4.047 -17.946 1.00 0.00 C ATOM 860 CZ PHE A 55 11.289 -2.832 -18.531 1.00 0.00 C ATOM 0 H PHE A 55 6.283 -6.625 -19.900 1.00 0.00 H new ATOM 0 HA PHE A 55 7.333 -4.873 -21.739 1.00 0.00 H new ATOM 0 HB2 PHE A 55 6.826 -3.928 -19.699 1.00 0.00 H new ATOM 0 HB3 PHE A 55 7.279 -5.364 -18.802 1.00 0.00 H new ATOM 0 HD1 PHE A 55 8.592 -2.401 -20.554 1.00 0.00 H new ATOM 0 HD2 PHE A 55 9.442 -5.597 -17.845 1.00 0.00 H new ATOM 0 HE1 PHE A 55 10.717 -1.296 -19.924 1.00 0.00 H new ATOM 0 HE2 PHE A 55 11.580 -4.512 -17.221 1.00 0.00 H new ATOM 0 HZ PHE A 55 12.218 -2.353 -18.258 1.00 0.00 H new ATOM 870 N LEU A 56 9.495 -7.072 -20.798 1.00 0.00 N ATOM 871 CA LEU A 56 10.832 -7.585 -21.055 1.00 0.00 C ATOM 872 C LEU A 56 10.903 -8.113 -22.484 1.00 0.00 C ATOM 873 O LEU A 56 11.752 -7.686 -23.275 1.00 0.00 O ATOM 874 CB LEU A 56 11.157 -8.722 -20.073 1.00 0.00 C ATOM 875 CG LEU A 56 11.717 -8.189 -18.749 1.00 0.00 C ATOM 876 CD1 LEU A 56 11.684 -6.668 -18.740 1.00 0.00 C ATOM 877 CD2 LEU A 56 10.869 -8.740 -17.597 1.00 0.00 C ATOM 0 H LEU A 56 8.891 -7.706 -20.275 1.00 0.00 H new ATOM 0 HA LEU A 56 11.556 -6.781 -20.922 1.00 0.00 H new ATOM 0 HB2 LEU A 56 10.255 -9.303 -19.879 1.00 0.00 H new ATOM 0 HB3 LEU A 56 11.881 -9.399 -20.527 1.00 0.00 H new ATOM 0 HG LEU A 56 12.752 -8.511 -18.632 1.00 0.00 H new ATOM 0 HD11 LEU A 56 12.084 -6.301 -17.795 1.00 0.00 H new ATOM 0 HD12 LEU A 56 12.289 -6.286 -19.563 1.00 0.00 H new ATOM 0 HD13 LEU A 56 10.656 -6.326 -18.856 1.00 0.00 H new ATOM 0 HD21 LEU A 56 11.257 -8.368 -16.649 1.00 0.00 H new ATOM 0 HD22 LEU A 56 9.836 -8.415 -17.718 1.00 0.00 H new ATOM 0 HD23 LEU A 56 10.910 -9.829 -17.604 1.00 0.00 H new ATOM 889 N GLU A 57 10.010 -9.041 -22.810 1.00 0.00 N ATOM 890 CA GLU A 57 9.982 -9.624 -24.145 1.00 0.00 C ATOM 891 C GLU A 57 9.205 -8.760 -25.119 1.00 0.00 C ATOM 892 O GLU A 57 9.212 -9.024 -26.327 1.00 0.00 O ATOM 893 CB GLU A 57 9.322 -11.008 -24.138 1.00 0.00 C ATOM 894 CG GLU A 57 8.135 -11.067 -23.155 1.00 0.00 C ATOM 895 CD GLU A 57 6.893 -11.624 -23.857 1.00 0.00 C ATOM 896 OE1 GLU A 57 7.049 -12.435 -24.748 1.00 0.00 O ATOM 897 OE2 GLU A 57 5.799 -11.240 -23.486 1.00 0.00 O ATOM 0 H GLU A 57 9.301 -9.403 -22.173 1.00 0.00 H new ATOM 0 HA GLU A 57 11.023 -9.700 -24.459 1.00 0.00 H new ATOM 0 HB2 GLU A 57 8.976 -11.251 -25.142 1.00 0.00 H new ATOM 0 HB3 GLU A 57 10.060 -11.762 -23.864 1.00 0.00 H new ATOM 0 HG2 GLU A 57 8.391 -11.695 -22.302 1.00 0.00 H new ATOM 0 HG3 GLU A 57 7.926 -10.070 -22.766 1.00 0.00 H new ATOM 904 N ASN A 58 8.487 -7.773 -24.615 1.00 0.00 N ATOM 905 CA ASN A 58 7.676 -6.964 -25.513 1.00 0.00 C ATOM 906 C ASN A 58 7.326 -5.596 -24.940 1.00 0.00 C ATOM 907 O ASN A 58 6.153 -5.221 -24.890 1.00 0.00 O ATOM 908 CB ASN A 58 6.388 -7.729 -25.815 1.00 0.00 C ATOM 909 CG ASN A 58 6.260 -7.967 -27.310 1.00 0.00 C ATOM 910 OD1 ASN A 58 5.255 -7.596 -27.918 1.00 0.00 O ATOM 911 ND2 ASN A 58 7.222 -8.570 -27.943 1.00 0.00 N ATOM 0 H ASN A 58 8.446 -7.517 -23.629 1.00 0.00 H new ATOM 0 HA ASN A 58 8.261 -6.784 -26.415 1.00 0.00 H new ATOM 0 HB2 ASN A 58 6.389 -8.682 -25.286 1.00 0.00 H new ATOM 0 HB3 ASN A 58 5.528 -7.165 -25.454 1.00 0.00 H new ATOM 0 HD21 ASN A 58 7.146 -8.737 -28.946 1.00 0.00 H new ATOM 0 HD22 ASN A 58 8.053 -8.876 -27.436 1.00 0.00 H new ATOM 918 N PRO A 59 8.304 -4.828 -24.548 1.00 0.00 N ATOM 919 CA PRO A 59 8.064 -3.466 -24.011 1.00 0.00 C ATOM 920 C PRO A 59 7.503 -2.569 -25.100 1.00 0.00 C ATOM 921 O PRO A 59 6.959 -3.053 -26.095 1.00 0.00 O ATOM 922 CB PRO A 59 9.451 -2.974 -23.572 1.00 0.00 C ATOM 923 CG PRO A 59 10.434 -3.846 -24.284 1.00 0.00 C ATOM 924 CD PRO A 59 9.728 -5.174 -24.566 1.00 0.00 C ATOM 0 HA PRO A 59 7.346 -3.459 -23.191 1.00 0.00 H new ATOM 0 HB2 PRO A 59 9.596 -1.926 -23.834 1.00 0.00 H new ATOM 0 HB3 PRO A 59 9.570 -3.052 -22.491 1.00 0.00 H new ATOM 0 HG2 PRO A 59 10.763 -3.379 -25.212 1.00 0.00 H new ATOM 0 HG3 PRO A 59 11.323 -4.003 -23.674 1.00 0.00 H new ATOM 0 HD2 PRO A 59 10.026 -5.588 -25.529 1.00 0.00 H new ATOM 0 HD3 PRO A 59 9.967 -5.922 -23.810 1.00 0.00 H new ATOM 932 N ALA A 60 7.666 -1.271 -24.937 1.00 0.00 N ATOM 933 CA ALA A 60 7.200 -0.335 -25.943 1.00 0.00 C ATOM 934 C ALA A 60 5.677 -0.277 -25.978 1.00 0.00 C ATOM 935 O ALA A 60 5.090 0.795 -25.822 1.00 0.00 O ATOM 936 CB ALA A 60 7.732 -0.763 -27.313 1.00 0.00 C ATOM 0 H ALA A 60 8.113 -0.843 -24.126 1.00 0.00 H new ATOM 0 HA ALA A 60 7.570 0.659 -25.691 1.00 0.00 H new ATOM 0 HB1 ALA A 60 7.385 -0.063 -28.073 1.00 0.00 H new ATOM 0 HB2 ALA A 60 8.822 -0.768 -27.295 1.00 0.00 H new ATOM 0 HB3 ALA A 60 7.369 -1.763 -27.548 1.00 0.00 H new ATOM 942 N ASP A 61 5.039 -1.422 -26.193 1.00 0.00 N ATOM 943 CA ASP A 61 3.582 -1.466 -26.261 1.00 0.00 C ATOM 944 C ASP A 61 3.016 -2.536 -25.342 1.00 0.00 C ATOM 945 O ASP A 61 3.755 -3.276 -24.695 1.00 0.00 O ATOM 946 CB ASP A 61 3.135 -1.763 -27.694 1.00 0.00 C ATOM 947 CG ASP A 61 1.808 -1.080 -27.995 1.00 0.00 C ATOM 948 OD1 ASP A 61 1.023 -0.900 -27.083 1.00 0.00 O ATOM 949 OD2 ASP A 61 1.589 -0.754 -29.144 1.00 0.00 O ATOM 0 H ASP A 61 5.500 -2.323 -26.322 1.00 0.00 H new ATOM 0 HA ASP A 61 3.208 -0.493 -25.941 1.00 0.00 H new ATOM 0 HB2 ASP A 61 3.894 -1.419 -28.396 1.00 0.00 H new ATOM 0 HB3 ASP A 61 3.036 -2.839 -27.834 1.00 0.00 H new ATOM 954 N LEU A 62 1.689 -2.613 -25.315 1.00 0.00 N ATOM 955 CA LEU A 62 0.986 -3.594 -24.498 1.00 0.00 C ATOM 956 C LEU A 62 0.484 -4.732 -25.379 1.00 0.00 C ATOM 957 O LEU A 62 0.127 -4.516 -26.538 1.00 0.00 O ATOM 958 CB LEU A 62 -0.191 -2.924 -23.778 1.00 0.00 C ATOM 959 CG LEU A 62 -0.878 -3.924 -22.840 1.00 0.00 C ATOM 960 CD1 LEU A 62 0.120 -4.458 -21.809 1.00 0.00 C ATOM 961 CD2 LEU A 62 -2.038 -3.237 -22.112 1.00 0.00 C ATOM 0 H LEU A 62 1.076 -2.002 -25.854 1.00 0.00 H new ATOM 0 HA LEU A 62 1.670 -3.999 -23.752 1.00 0.00 H new ATOM 0 HB2 LEU A 62 0.163 -2.065 -23.209 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -0.907 -2.549 -24.509 1.00 0.00 H new ATOM 0 HG LEU A 62 -1.257 -4.756 -23.434 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -0.382 -5.167 -21.150 1.00 0.00 H new ATOM 0 HD12 LEU A 62 0.941 -4.959 -22.323 1.00 0.00 H new ATOM 0 HD13 LEU A 62 0.512 -3.629 -21.219 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -2.524 -3.951 -21.447 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -1.656 -2.399 -21.529 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -2.761 -2.872 -22.842 1.00 0.00 H new ATOM 973 N ASP A 63 0.467 -5.937 -24.830 1.00 0.00 N ATOM 974 CA ASP A 63 0.014 -7.105 -25.578 1.00 0.00 C ATOM 975 C ASP A 63 -1.501 -7.235 -25.490 1.00 0.00 C ATOM 976 O ASP A 63 -2.042 -6.939 -24.439 1.00 0.00 O ATOM 977 CB ASP A 63 0.672 -8.369 -25.013 1.00 0.00 C ATOM 978 CG ASP A 63 0.918 -9.407 -26.107 1.00 0.00 C ATOM 979 OD1 ASP A 63 1.103 -9.023 -27.249 1.00 0.00 O ATOM 980 OD2 ASP A 63 0.934 -10.582 -25.781 1.00 0.00 O ATOM 0 H ASP A 63 0.760 -6.134 -23.873 1.00 0.00 H new ATOM 0 HA ASP A 63 0.298 -6.983 -26.623 1.00 0.00 H new ATOM 0 HB2 ASP A 63 1.618 -8.107 -24.538 1.00 0.00 H new ATOM 0 HB3 ASP A 63 0.035 -8.798 -24.239 1.00 0.00 H new TER 985 ASP A 63