USER MOD reduce.3.24.130724 H: found=0, std=0, add=487, rem=0, adj=14 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 63:sc= 0.334! USER MOD Set 1.2: A 23 GLN : amide:sc= -2.73! C(o=-2.4!,f=-17!) USER MOD Single : A 1 MET CE :methyl -178:sc= -0.944 (180deg=-0.95) USER MOD Single : A 1 MET N :NH3+ -165:sc= 0.989 (180deg=0.871) USER MOD Single : A 3 MET CE :methyl 167:sc= -1.15 (180deg=-1.52) USER MOD Single : A 5 THR OG1 : rot -150:sc= 0.0605 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= -2.63! C(o=-2.6!,f=-9.7!) USER MOD Single : A 14 GLN :FLIP amide:sc= -0.943 F(o=-6!,f=-0.94) USER MOD Single : A 20 MET CE :methyl 171:sc= -11.2! (180deg=-11.8!) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 16:sc= 0.377 USER MOD Single : A 30 GLN : amide:sc= -0.349 K(o=-0.35,f=-1.3) USER MOD Single : A 31 GLN :FLIP amide:sc= -0.123 F(o=-1.4!,f=-0.12) USER MOD Single : A 32 HIS : no HE2:sc= 0.269 K(o=0.27,f=-9.2!) USER MOD Single : A 33 ASN : amide:sc= -0.168 X(o=-0.17,f=-0.17) USER MOD Single : A 34 GLN : amide:sc= 0 K(o=0,f=-2.2!) USER MOD Single : A 35 SER OG : rot 115:sc= 0.179 USER MOD Single : A 43 SER OG : rot 105:sc= 1.34 USER MOD Single : A 44 GLN : amide:sc= -4.28! C(o=-4.3!,f=-10!) USER MOD Single : A 58 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -0.171 1.362 -2.443 1.00 0.00 N ATOM 2 CA MET A 1 1.035 1.258 -3.303 1.00 0.00 C ATOM 3 C MET A 1 1.414 -0.207 -3.396 1.00 0.00 C ATOM 4 O MET A 1 1.002 -1.006 -2.556 1.00 0.00 O ATOM 5 CB MET A 1 2.178 2.081 -2.699 1.00 0.00 C ATOM 6 CG MET A 1 2.196 3.478 -3.329 1.00 0.00 C ATOM 7 SD MET A 1 2.479 3.328 -5.112 1.00 0.00 S ATOM 8 CE MET A 1 4.251 2.976 -5.037 1.00 0.00 C ATOM 0 H1 MET A 1 -0.602 2.301 -2.562 1.00 0.00 H new ATOM 0 H2 MET A 1 -0.856 0.629 -2.716 1.00 0.00 H new ATOM 0 H3 MET A 1 0.100 1.229 -1.448 1.00 0.00 H new ATOM 0 HA MET A 1 0.834 1.651 -4.300 1.00 0.00 H new ATOM 0 HB2 MET A 1 2.051 2.160 -1.619 1.00 0.00 H new ATOM 0 HB3 MET A 1 3.131 1.581 -2.873 1.00 0.00 H new ATOM 0 HG2 MET A 1 1.250 3.986 -3.141 1.00 0.00 H new ATOM 0 HG3 MET A 1 2.980 4.084 -2.875 1.00 0.00 H new ATOM 0 HE1 MET A 1 4.646 2.881 -6.048 1.00 0.00 H new ATOM 0 HE2 MET A 1 4.762 3.790 -4.523 1.00 0.00 H new ATOM 0 HE3 MET A 1 4.414 2.045 -4.494 1.00 0.00 H new ATOM 18 N LEU A 2 2.156 -0.578 -4.430 1.00 0.00 N ATOM 19 CA LEU A 2 2.520 -1.975 -4.612 1.00 0.00 C ATOM 20 C LEU A 2 3.951 -2.156 -5.083 1.00 0.00 C ATOM 21 O LEU A 2 4.492 -1.313 -5.798 1.00 0.00 O ATOM 22 CB LEU A 2 1.605 -2.575 -5.657 1.00 0.00 C ATOM 23 CG LEU A 2 1.462 -4.057 -5.412 1.00 0.00 C ATOM 24 CD1 LEU A 2 0.303 -4.288 -4.451 1.00 0.00 C ATOM 25 CD2 LEU A 2 1.193 -4.729 -6.755 1.00 0.00 C ATOM 0 H LEU A 2 2.512 0.057 -5.144 1.00 0.00 H new ATOM 0 HA LEU A 2 2.423 -2.466 -3.644 1.00 0.00 H new ATOM 0 HB2 LEU A 2 0.628 -2.094 -5.619 1.00 0.00 H new ATOM 0 HB3 LEU A 2 2.009 -2.398 -6.654 1.00 0.00 H new ATOM 0 HG LEU A 2 2.366 -4.476 -4.970 1.00 0.00 H new ATOM 0 HD11 LEU A 2 0.191 -5.356 -4.267 1.00 0.00 H new ATOM 0 HD12 LEU A 2 0.504 -3.777 -3.510 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -0.616 -3.897 -4.888 1.00 0.00 H new ATOM 0 HD21 LEU A 2 1.085 -5.804 -6.609 1.00 0.00 H new ATOM 0 HD22 LEU A 2 0.276 -4.327 -7.186 1.00 0.00 H new ATOM 0 HD23 LEU A 2 2.026 -4.537 -7.431 1.00 0.00 H new ATOM 37 N MET A 3 4.528 -3.300 -4.729 1.00 0.00 N ATOM 38 CA MET A 3 5.872 -3.634 -5.162 1.00 0.00 C ATOM 39 C MET A 3 5.766 -4.538 -6.384 1.00 0.00 C ATOM 40 O MET A 3 5.061 -5.550 -6.352 1.00 0.00 O ATOM 41 CB MET A 3 6.644 -4.339 -4.042 1.00 0.00 C ATOM 42 CG MET A 3 8.145 -4.134 -4.241 1.00 0.00 C ATOM 43 SD MET A 3 8.723 -5.243 -5.548 1.00 0.00 S ATOM 44 CE MET A 3 10.233 -4.339 -5.960 1.00 0.00 C ATOM 0 H MET A 3 4.083 -4.008 -4.144 1.00 0.00 H new ATOM 0 HA MET A 3 6.416 -2.724 -5.414 1.00 0.00 H new ATOM 0 HB2 MET A 3 6.339 -3.944 -3.073 1.00 0.00 H new ATOM 0 HB3 MET A 3 6.410 -5.404 -4.040 1.00 0.00 H new ATOM 0 HG2 MET A 3 8.351 -3.098 -4.508 1.00 0.00 H new ATOM 0 HG3 MET A 3 8.679 -4.336 -3.312 1.00 0.00 H new ATOM 0 HE1 MET A 3 10.871 -4.962 -6.587 1.00 0.00 H new ATOM 0 HE2 MET A 3 9.976 -3.427 -6.498 1.00 0.00 H new ATOM 0 HE3 MET A 3 10.765 -4.082 -5.044 1.00 0.00 H new ATOM 54 N ILE A 4 6.422 -4.155 -7.468 1.00 0.00 N ATOM 55 CA ILE A 4 6.342 -4.926 -8.700 1.00 0.00 C ATOM 56 C ILE A 4 7.638 -5.620 -9.033 1.00 0.00 C ATOM 57 O ILE A 4 7.681 -6.835 -9.233 1.00 0.00 O ATOM 58 CB ILE A 4 6.009 -3.986 -9.861 1.00 0.00 C ATOM 59 CG1 ILE A 4 4.540 -3.583 -9.778 1.00 0.00 C ATOM 60 CG2 ILE A 4 6.290 -4.679 -11.203 1.00 0.00 C ATOM 61 CD1 ILE A 4 3.644 -4.761 -10.164 1.00 0.00 C ATOM 0 H ILE A 4 7.010 -3.324 -7.521 1.00 0.00 H new ATOM 0 HA ILE A 4 5.571 -5.682 -8.553 1.00 0.00 H new ATOM 0 HB ILE A 4 6.634 -3.096 -9.794 1.00 0.00 H new ATOM 0 HG12 ILE A 4 4.303 -3.253 -8.767 1.00 0.00 H new ATOM 0 HG13 ILE A 4 4.349 -2.739 -10.441 1.00 0.00 H new ATOM 0 HG21 ILE A 4 6.049 -4.000 -12.021 1.00 0.00 H new ATOM 0 HG22 ILE A 4 7.344 -4.953 -11.257 1.00 0.00 H new ATOM 0 HG23 ILE A 4 5.677 -5.577 -11.284 1.00 0.00 H new ATOM 0 HD11 ILE A 4 2.599 -4.459 -10.100 1.00 0.00 H new ATOM 0 HD12 ILE A 4 3.871 -5.072 -11.184 1.00 0.00 H new ATOM 0 HD13 ILE A 4 3.824 -5.593 -9.483 1.00 0.00 H new ATOM 73 N THR A 5 8.673 -4.829 -9.175 1.00 0.00 N ATOM 74 CA THR A 5 9.944 -5.358 -9.578 1.00 0.00 C ATOM 75 C THR A 5 11.030 -4.365 -9.249 1.00 0.00 C ATOM 76 O THR A 5 10.781 -3.330 -8.630 1.00 0.00 O ATOM 77 CB THR A 5 9.893 -5.551 -11.103 1.00 0.00 C ATOM 78 OG1 THR A 5 11.048 -6.246 -11.547 1.00 0.00 O ATOM 79 CG2 THR A 5 9.825 -4.173 -11.745 1.00 0.00 C ATOM 0 H THR A 5 8.657 -3.821 -9.017 1.00 0.00 H new ATOM 0 HA THR A 5 10.151 -6.297 -9.065 1.00 0.00 H new ATOM 0 HB THR A 5 9.020 -6.140 -11.383 1.00 0.00 H new ATOM 0 HG1 THR A 5 11.265 -5.968 -12.461 1.00 0.00 H new ATOM 0 HG21 THR A 5 9.788 -4.278 -12.829 1.00 0.00 H new ATOM 0 HG22 THR A 5 8.931 -3.655 -11.400 1.00 0.00 H new ATOM 0 HG23 THR A 5 10.708 -3.598 -11.466 1.00 0.00 H new ATOM 87 N SER A 6 12.213 -4.653 -9.723 1.00 0.00 N ATOM 88 CA SER A 6 13.317 -3.754 -9.539 1.00 0.00 C ATOM 89 C SER A 6 14.132 -3.767 -10.796 1.00 0.00 C ATOM 90 O SER A 6 14.343 -4.822 -11.397 1.00 0.00 O ATOM 91 CB SER A 6 14.154 -4.140 -8.348 1.00 0.00 C ATOM 92 OG SER A 6 14.067 -5.544 -8.121 1.00 0.00 O ATOM 0 H SER A 6 12.435 -5.504 -10.239 1.00 0.00 H new ATOM 0 HA SER A 6 12.944 -2.749 -9.340 1.00 0.00 H new ATOM 0 HB2 SER A 6 15.193 -3.855 -8.516 1.00 0.00 H new ATOM 0 HB3 SER A 6 13.814 -3.599 -7.465 1.00 0.00 H new ATOM 0 HG SER A 6 14.616 -5.785 -7.346 1.00 0.00 H new ATOM 98 N PHE A 7 14.534 -2.598 -11.229 1.00 0.00 N ATOM 99 CA PHE A 7 15.257 -2.487 -12.472 1.00 0.00 C ATOM 100 C PHE A 7 16.730 -2.239 -12.238 1.00 0.00 C ATOM 101 O PHE A 7 17.111 -1.427 -11.394 1.00 0.00 O ATOM 102 CB PHE A 7 14.657 -1.338 -13.280 1.00 0.00 C ATOM 103 CG PHE A 7 13.312 -1.746 -13.857 1.00 0.00 C ATOM 104 CD1 PHE A 7 12.694 -2.932 -13.458 1.00 0.00 C ATOM 105 CD2 PHE A 7 12.677 -0.930 -14.794 1.00 0.00 C ATOM 106 CE1 PHE A 7 11.460 -3.296 -13.986 1.00 0.00 C ATOM 107 CE2 PHE A 7 11.435 -1.300 -15.319 1.00 0.00 C ATOM 108 CZ PHE A 7 10.828 -2.478 -14.913 1.00 0.00 C ATOM 0 H PHE A 7 14.375 -1.715 -10.743 1.00 0.00 H new ATOM 0 HA PHE A 7 15.167 -3.426 -13.018 1.00 0.00 H new ATOM 0 HB2 PHE A 7 14.537 -0.461 -12.644 1.00 0.00 H new ATOM 0 HB3 PHE A 7 15.336 -1.057 -14.085 1.00 0.00 H new ATOM 0 HD1 PHE A 7 13.177 -3.571 -12.734 1.00 0.00 H new ATOM 0 HD2 PHE A 7 13.146 -0.011 -15.114 1.00 0.00 H new ATOM 0 HE1 PHE A 7 10.992 -4.218 -13.674 1.00 0.00 H new ATOM 0 HE2 PHE A 7 10.947 -0.665 -16.044 1.00 0.00 H new ATOM 0 HZ PHE A 7 9.866 -2.759 -15.316 1.00 0.00 H new ATOM 118 N ALA A 8 17.556 -2.935 -13.007 1.00 0.00 N ATOM 119 CA ALA A 8 18.996 -2.775 -12.902 1.00 0.00 C ATOM 120 C ALA A 8 19.339 -1.307 -13.024 1.00 0.00 C ATOM 121 O ALA A 8 20.381 -0.855 -12.544 1.00 0.00 O ATOM 122 CB ALA A 8 19.687 -3.535 -14.030 1.00 0.00 C ATOM 0 H ALA A 8 17.253 -3.613 -13.707 1.00 0.00 H new ATOM 0 HA ALA A 8 19.332 -3.165 -11.941 1.00 0.00 H new ATOM 0 HB1 ALA A 8 20.766 -3.410 -13.945 1.00 0.00 H new ATOM 0 HB2 ALA A 8 19.437 -4.594 -13.962 1.00 0.00 H new ATOM 0 HB3 ALA A 8 19.351 -3.145 -14.991 1.00 0.00 H new ATOM 128 N ASN A 9 18.449 -0.578 -13.684 1.00 0.00 N ATOM 129 CA ASN A 9 18.637 0.846 -13.897 1.00 0.00 C ATOM 130 C ASN A 9 17.412 1.626 -13.428 1.00 0.00 C ATOM 131 O ASN A 9 16.316 1.074 -13.320 1.00 0.00 O ATOM 132 CB ASN A 9 18.890 1.121 -15.392 1.00 0.00 C ATOM 133 CG ASN A 9 20.199 0.489 -15.829 1.00 0.00 C ATOM 134 OD1 ASN A 9 21.150 1.189 -16.170 1.00 0.00 O ATOM 135 ND2 ASN A 9 20.297 -0.808 -15.852 1.00 0.00 N ATOM 0 H ASN A 9 17.588 -0.953 -14.081 1.00 0.00 H new ATOM 0 HA ASN A 9 19.500 1.173 -13.317 1.00 0.00 H new ATOM 0 HB2 ASN A 9 18.069 0.721 -15.987 1.00 0.00 H new ATOM 0 HB3 ASN A 9 18.919 2.196 -15.571 1.00 0.00 H new ATOM 0 HD21 ASN A 9 21.166 -1.249 -16.154 1.00 0.00 H new ATOM 0 HD22 ASN A 9 19.505 -1.384 -15.568 1.00 0.00 H new ATOM 142 N PRO A 10 17.568 2.898 -13.180 1.00 0.00 N ATOM 143 CA PRO A 10 16.450 3.790 -12.778 1.00 0.00 C ATOM 144 C PRO A 10 15.766 4.347 -14.019 1.00 0.00 C ATOM 145 O PRO A 10 14.545 4.400 -14.109 1.00 0.00 O ATOM 146 CB PRO A 10 17.161 4.883 -12.000 1.00 0.00 C ATOM 147 CG PRO A 10 18.470 5.025 -12.694 1.00 0.00 C ATOM 148 CD PRO A 10 18.838 3.638 -13.229 1.00 0.00 C ATOM 0 HA PRO A 10 15.669 3.299 -12.198 1.00 0.00 H new ATOM 0 HB2 PRO A 10 16.597 5.816 -12.016 1.00 0.00 H new ATOM 0 HB3 PRO A 10 17.292 4.608 -10.953 1.00 0.00 H new ATOM 0 HG2 PRO A 10 18.400 5.747 -13.507 1.00 0.00 H new ATOM 0 HG3 PRO A 10 19.234 5.390 -12.008 1.00 0.00 H new ATOM 0 HD2 PRO A 10 19.231 3.692 -14.244 1.00 0.00 H new ATOM 0 HD3 PRO A 10 19.603 3.162 -12.615 1.00 0.00 H new ATOM 156 N ARG A 11 16.580 4.742 -14.992 1.00 0.00 N ATOM 157 CA ARG A 11 16.057 5.261 -16.255 1.00 0.00 C ATOM 158 C ARG A 11 15.096 4.221 -16.811 1.00 0.00 C ATOM 159 O ARG A 11 13.907 4.480 -16.998 1.00 0.00 O ATOM 160 CB ARG A 11 17.204 5.507 -17.258 1.00 0.00 C ATOM 161 CG ARG A 11 18.560 5.217 -16.607 1.00 0.00 C ATOM 162 CD ARG A 11 19.626 5.048 -17.690 1.00 0.00 C ATOM 163 NE ARG A 11 20.478 3.903 -17.355 1.00 0.00 N ATOM 164 CZ ARG A 11 21.806 4.012 -17.244 1.00 0.00 C ATOM 165 NH1 ARG A 11 22.400 5.128 -17.558 1.00 0.00 N ATOM 166 NH2 ARG A 11 22.509 2.979 -16.856 1.00 0.00 N ATOM 0 H ARG A 11 17.598 4.714 -14.934 1.00 0.00 H new ATOM 0 HA ARG A 11 15.550 6.212 -16.091 1.00 0.00 H new ATOM 0 HB2 ARG A 11 17.071 4.871 -18.134 1.00 0.00 H new ATOM 0 HB3 ARG A 11 17.175 6.539 -17.606 1.00 0.00 H new ATOM 0 HG2 ARG A 11 18.834 6.032 -15.937 1.00 0.00 H new ATOM 0 HG3 ARG A 11 18.497 4.313 -16.001 1.00 0.00 H new ATOM 0 HD2 ARG A 11 19.154 4.893 -18.660 1.00 0.00 H new ATOM 0 HD3 ARG A 11 20.228 5.953 -17.769 1.00 0.00 H new ATOM 0 HE ARG A 11 20.043 2.993 -17.202 1.00 0.00 H new ATOM 0 HH11 ARG A 11 21.852 5.922 -17.890 1.00 0.00 H new ATOM 0 HH12 ARG A 11 23.413 5.208 -17.472 1.00 0.00 H new ATOM 0 HH21 ARG A 11 22.044 2.097 -16.640 1.00 0.00 H new ATOM 0 HH22 ARG A 11 23.522 3.055 -16.769 1.00 0.00 H new ATOM 180 N VAL A 12 15.627 3.025 -17.002 1.00 0.00 N ATOM 181 CA VAL A 12 14.845 1.890 -17.466 1.00 0.00 C ATOM 182 C VAL A 12 13.554 1.833 -16.662 1.00 0.00 C ATOM 183 O VAL A 12 12.466 1.579 -17.183 1.00 0.00 O ATOM 184 CB VAL A 12 15.688 0.641 -17.212 1.00 0.00 C ATOM 185 CG1 VAL A 12 16.000 0.544 -15.728 1.00 0.00 C ATOM 186 CG2 VAL A 12 14.969 -0.623 -17.652 1.00 0.00 C ATOM 0 H VAL A 12 16.611 2.813 -16.840 1.00 0.00 H new ATOM 0 HA VAL A 12 14.593 1.968 -18.524 1.00 0.00 H new ATOM 0 HB VAL A 12 16.605 0.729 -17.795 1.00 0.00 H new ATOM 0 HG11 VAL A 12 16.601 -0.345 -15.540 1.00 0.00 H new ATOM 0 HG12 VAL A 12 16.553 1.429 -15.414 1.00 0.00 H new ATOM 0 HG13 VAL A 12 15.070 0.479 -15.164 1.00 0.00 H new ATOM 0 HG21 VAL A 12 15.601 -1.489 -17.455 1.00 0.00 H new ATOM 0 HG22 VAL A 12 14.035 -0.722 -17.098 1.00 0.00 H new ATOM 0 HG23 VAL A 12 14.754 -0.567 -18.719 1.00 0.00 H new ATOM 196 N ALA A 13 13.718 2.095 -15.378 1.00 0.00 N ATOM 197 CA ALA A 13 12.622 2.114 -14.435 1.00 0.00 C ATOM 198 C ALA A 13 11.684 3.254 -14.763 1.00 0.00 C ATOM 199 O ALA A 13 10.526 3.035 -15.112 1.00 0.00 O ATOM 200 CB ALA A 13 13.217 2.281 -13.038 1.00 0.00 C ATOM 0 H ALA A 13 14.625 2.302 -14.960 1.00 0.00 H new ATOM 0 HA ALA A 13 12.048 1.189 -14.484 1.00 0.00 H new ATOM 0 HB1 ALA A 13 12.415 2.299 -12.301 1.00 0.00 H new ATOM 0 HB2 ALA A 13 13.886 1.447 -12.825 1.00 0.00 H new ATOM 0 HB3 ALA A 13 13.775 3.216 -12.990 1.00 0.00 H new ATOM 206 N GLN A 14 12.195 4.469 -14.668 1.00 0.00 N ATOM 207 CA GLN A 14 11.393 5.637 -14.969 1.00 0.00 C ATOM 208 C GLN A 14 10.770 5.482 -16.351 1.00 0.00 C ATOM 209 O GLN A 14 9.636 5.881 -16.574 1.00 0.00 O ATOM 210 CB GLN A 14 12.260 6.895 -14.915 1.00 0.00 C ATOM 211 CG GLN A 14 12.826 7.075 -13.501 1.00 0.00 C ATOM 212 CD GLN A 14 14.152 7.815 -13.567 1.00 0.00 C ATOM 213 OE1 GLN A 14 15.200 7.205 -14.023 1.00 0.00 O flip ATOM 214 NE2 GLN A 14 14.235 8.986 -13.192 1.00 0.00 N flip ATOM 0 H GLN A 14 13.155 4.670 -14.387 1.00 0.00 H new ATOM 0 HA GLN A 14 10.599 5.732 -14.229 1.00 0.00 H new ATOM 0 HB2 GLN A 14 13.074 6.818 -15.636 1.00 0.00 H new ATOM 0 HB3 GLN A 14 11.669 7.767 -15.194 1.00 0.00 H new ATOM 0 HG2 GLN A 14 12.119 7.631 -12.885 1.00 0.00 H new ATOM 0 HG3 GLN A 14 12.965 6.103 -13.029 1.00 0.00 H new ATOM 0 HE21 GLN A 14 13.410 9.466 -12.833 1.00 0.00 H new ATOM 0 HE22 GLN A 14 15.129 9.475 -13.241 1.00 0.00 H new ATOM 223 N ALA A 15 11.518 4.889 -17.274 1.00 0.00 N ATOM 224 CA ALA A 15 11.015 4.682 -18.631 1.00 0.00 C ATOM 225 C ALA A 15 9.802 3.760 -18.614 1.00 0.00 C ATOM 226 O ALA A 15 8.745 4.089 -19.161 1.00 0.00 O ATOM 227 CB ALA A 15 12.109 4.072 -19.514 1.00 0.00 C ATOM 0 H ALA A 15 12.465 4.546 -17.113 1.00 0.00 H new ATOM 0 HA ALA A 15 10.721 5.649 -19.039 1.00 0.00 H new ATOM 0 HB1 ALA A 15 11.722 3.923 -20.522 1.00 0.00 H new ATOM 0 HB2 ALA A 15 12.965 4.746 -19.550 1.00 0.00 H new ATOM 0 HB3 ALA A 15 12.419 3.113 -19.099 1.00 0.00 H new ATOM 233 N PHE A 16 9.968 2.605 -17.982 1.00 0.00 N ATOM 234 CA PHE A 16 8.896 1.621 -17.879 1.00 0.00 C ATOM 235 C PHE A 16 7.718 2.208 -17.147 1.00 0.00 C ATOM 236 O PHE A 16 6.619 2.291 -17.684 1.00 0.00 O ATOM 237 CB PHE A 16 9.383 0.407 -17.105 1.00 0.00 C ATOM 238 CG PHE A 16 8.260 -0.568 -16.848 1.00 0.00 C ATOM 239 CD1 PHE A 16 7.594 -1.182 -17.914 1.00 0.00 C ATOM 240 CD2 PHE A 16 7.945 -0.916 -15.531 1.00 0.00 C ATOM 241 CE1 PHE A 16 6.623 -2.157 -17.658 1.00 0.00 C ATOM 242 CE2 PHE A 16 6.964 -1.876 -15.276 1.00 0.00 C ATOM 243 CZ PHE A 16 6.308 -2.502 -16.342 1.00 0.00 C ATOM 0 H PHE A 16 10.839 2.325 -17.531 1.00 0.00 H new ATOM 0 HA PHE A 16 8.598 1.332 -18.887 1.00 0.00 H new ATOM 0 HB2 PHE A 16 10.177 -0.089 -17.664 1.00 0.00 H new ATOM 0 HB3 PHE A 16 9.814 0.727 -16.156 1.00 0.00 H new ATOM 0 HD1 PHE A 16 7.828 -0.905 -18.931 1.00 0.00 H new ATOM 0 HD2 PHE A 16 8.461 -0.441 -14.710 1.00 0.00 H new ATOM 0 HE1 PHE A 16 6.117 -2.643 -18.479 1.00 0.00 H new ATOM 0 HE2 PHE A 16 6.712 -2.135 -14.258 1.00 0.00 H new ATOM 0 HZ PHE A 16 5.557 -3.253 -16.147 1.00 0.00 H new ATOM 253 N VAL A 17 7.949 2.607 -15.913 1.00 0.00 N ATOM 254 CA VAL A 17 6.884 3.180 -15.125 1.00 0.00 C ATOM 255 C VAL A 17 6.275 4.342 -15.874 1.00 0.00 C ATOM 256 O VAL A 17 5.062 4.475 -15.920 1.00 0.00 O ATOM 257 CB VAL A 17 7.412 3.627 -13.773 1.00 0.00 C ATOM 258 CG1 VAL A 17 8.190 2.468 -13.153 1.00 0.00 C ATOM 259 CG2 VAL A 17 8.324 4.833 -13.959 1.00 0.00 C ATOM 0 H VAL A 17 8.852 2.546 -15.442 1.00 0.00 H new ATOM 0 HA VAL A 17 6.114 2.428 -14.954 1.00 0.00 H new ATOM 0 HB VAL A 17 6.589 3.910 -13.117 1.00 0.00 H new ATOM 0 HG11 VAL A 17 8.578 2.769 -12.180 1.00 0.00 H new ATOM 0 HG12 VAL A 17 7.529 1.610 -13.030 1.00 0.00 H new ATOM 0 HG13 VAL A 17 9.019 2.196 -13.806 1.00 0.00 H new ATOM 0 HG21 VAL A 17 8.704 5.155 -12.989 1.00 0.00 H new ATOM 0 HG22 VAL A 17 9.160 4.561 -14.604 1.00 0.00 H new ATOM 0 HG23 VAL A 17 7.762 5.647 -14.417 1.00 0.00 H new ATOM 269 N ASP A 18 7.111 5.168 -16.497 1.00 0.00 N ATOM 270 CA ASP A 18 6.575 6.274 -17.267 1.00 0.00 C ATOM 271 C ASP A 18 5.737 5.678 -18.376 1.00 0.00 C ATOM 272 O ASP A 18 4.634 6.137 -18.663 1.00 0.00 O ATOM 273 CB ASP A 18 7.679 7.148 -17.859 1.00 0.00 C ATOM 274 CG ASP A 18 7.064 8.322 -18.606 1.00 0.00 C ATOM 275 OD1 ASP A 18 6.413 9.126 -17.967 1.00 0.00 O ATOM 276 OD2 ASP A 18 7.254 8.405 -19.803 1.00 0.00 O ATOM 0 H ASP A 18 8.128 5.094 -16.484 1.00 0.00 H new ATOM 0 HA ASP A 18 5.982 6.918 -16.617 1.00 0.00 H new ATOM 0 HB2 ASP A 18 8.332 7.512 -17.066 1.00 0.00 H new ATOM 0 HB3 ASP A 18 8.298 6.559 -18.536 1.00 0.00 H new ATOM 281 N TYR A 19 6.256 4.602 -18.959 1.00 0.00 N ATOM 282 CA TYR A 19 5.533 3.890 -19.994 1.00 0.00 C ATOM 283 C TYR A 19 4.234 3.386 -19.373 1.00 0.00 C ATOM 284 O TYR A 19 3.137 3.737 -19.803 1.00 0.00 O ATOM 285 CB TYR A 19 6.362 2.703 -20.523 1.00 0.00 C ATOM 286 CG TYR A 19 5.436 1.542 -20.773 1.00 0.00 C ATOM 287 CD1 TYR A 19 4.568 1.589 -21.857 1.00 0.00 C ATOM 288 CD2 TYR A 19 5.420 0.444 -19.904 1.00 0.00 C ATOM 289 CE1 TYR A 19 3.672 0.548 -22.085 1.00 0.00 C ATOM 290 CE2 TYR A 19 4.524 -0.605 -20.131 1.00 0.00 C ATOM 291 CZ TYR A 19 3.649 -0.556 -21.224 1.00 0.00 C ATOM 292 OH TYR A 19 2.762 -1.590 -21.451 1.00 0.00 O ATOM 0 H TYR A 19 7.169 4.210 -18.731 1.00 0.00 H new ATOM 0 HA TYR A 19 5.332 4.551 -20.838 1.00 0.00 H new ATOM 0 HB2 TYR A 19 6.876 2.981 -21.443 1.00 0.00 H new ATOM 0 HB3 TYR A 19 7.129 2.426 -19.800 1.00 0.00 H new ATOM 0 HD1 TYR A 19 4.588 2.437 -22.526 1.00 0.00 H new ATOM 0 HD2 TYR A 19 6.096 0.408 -19.063 1.00 0.00 H new ATOM 0 HE1 TYR A 19 2.995 0.592 -22.925 1.00 0.00 H new ATOM 0 HE2 TYR A 19 4.506 -1.454 -19.463 1.00 0.00 H new ATOM 0 HH TYR A 19 2.961 -2.008 -22.315 1.00 0.00 H new ATOM 302 N MET A 20 4.379 2.584 -18.324 1.00 0.00 N ATOM 303 CA MET A 20 3.230 2.062 -17.608 1.00 0.00 C ATOM 304 C MET A 20 2.314 3.228 -17.285 1.00 0.00 C ATOM 305 O MET A 20 1.109 3.196 -17.542 1.00 0.00 O ATOM 306 CB MET A 20 3.689 1.362 -16.329 1.00 0.00 C ATOM 307 CG MET A 20 4.603 0.186 -16.704 1.00 0.00 C ATOM 308 SD MET A 20 3.997 -1.337 -15.942 1.00 0.00 S ATOM 309 CE MET A 20 2.349 -1.316 -16.660 1.00 0.00 C ATOM 0 H MET A 20 5.281 2.284 -17.954 1.00 0.00 H new ATOM 0 HA MET A 20 2.697 1.330 -18.215 1.00 0.00 H new ATOM 0 HB2 MET A 20 4.222 2.063 -15.686 1.00 0.00 H new ATOM 0 HB3 MET A 20 2.827 1.004 -15.765 1.00 0.00 H new ATOM 0 HG2 MET A 20 4.636 0.072 -17.787 1.00 0.00 H new ATOM 0 HG3 MET A 20 5.622 0.387 -16.373 1.00 0.00 H new ATOM 0 HE1 MET A 20 1.847 -2.260 -16.447 1.00 0.00 H new ATOM 0 HE2 MET A 20 1.775 -0.495 -16.230 1.00 0.00 H new ATOM 0 HE3 MET A 20 2.424 -1.180 -17.739 1.00 0.00 H new ATOM 319 N ALA A 21 2.917 4.273 -16.741 1.00 0.00 N ATOM 320 CA ALA A 21 2.197 5.483 -16.393 1.00 0.00 C ATOM 321 C ALA A 21 1.540 6.044 -17.638 1.00 0.00 C ATOM 322 O ALA A 21 0.423 6.560 -17.582 1.00 0.00 O ATOM 323 CB ALA A 21 3.167 6.500 -15.803 1.00 0.00 C ATOM 0 H ALA A 21 3.914 4.305 -16.530 1.00 0.00 H new ATOM 0 HA ALA A 21 1.429 5.260 -15.652 1.00 0.00 H new ATOM 0 HB1 ALA A 21 2.626 7.409 -15.541 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.631 6.084 -14.909 1.00 0.00 H new ATOM 0 HB3 ALA A 21 3.938 6.735 -16.536 1.00 0.00 H new ATOM 329 N THR A 22 2.219 5.899 -18.767 1.00 0.00 N ATOM 330 CA THR A 22 1.682 6.345 -20.023 1.00 0.00 C ATOM 331 C THR A 22 0.428 5.523 -20.273 1.00 0.00 C ATOM 332 O THR A 22 -0.597 6.032 -20.729 1.00 0.00 O ATOM 333 CB THR A 22 2.745 6.139 -21.111 1.00 0.00 C ATOM 334 OG1 THR A 22 3.036 7.383 -21.730 1.00 0.00 O ATOM 335 CG2 THR A 22 2.255 5.152 -22.161 1.00 0.00 C ATOM 0 H THR A 22 3.144 5.474 -18.828 1.00 0.00 H new ATOM 0 HA THR A 22 1.423 7.404 -20.024 1.00 0.00 H new ATOM 0 HB THR A 22 3.645 5.736 -20.647 1.00 0.00 H new ATOM 0 HG1 THR A 22 3.716 7.252 -22.424 1.00 0.00 H new ATOM 0 HG21 THR A 22 3.023 5.020 -22.923 1.00 0.00 H new ATOM 0 HG22 THR A 22 2.044 4.193 -21.688 1.00 0.00 H new ATOM 0 HG23 THR A 22 1.346 5.535 -22.625 1.00 0.00 H new ATOM 343 N GLN A 23 0.522 4.247 -19.904 1.00 0.00 N ATOM 344 CA GLN A 23 -0.598 3.331 -20.015 1.00 0.00 C ATOM 345 C GLN A 23 -1.595 3.645 -18.912 1.00 0.00 C ATOM 346 O GLN A 23 -2.598 2.954 -18.741 1.00 0.00 O ATOM 347 CB GLN A 23 -0.117 1.893 -19.867 1.00 0.00 C ATOM 348 CG GLN A 23 0.919 1.586 -20.954 1.00 0.00 C ATOM 349 CD GLN A 23 0.459 0.403 -21.798 1.00 0.00 C ATOM 350 OE1 GLN A 23 0.238 -0.685 -21.269 1.00 0.00 O ATOM 351 NE2 GLN A 23 0.299 0.547 -23.082 1.00 0.00 N ATOM 0 H GLN A 23 1.370 3.827 -19.524 1.00 0.00 H new ATOM 0 HA GLN A 23 -1.067 3.446 -20.992 1.00 0.00 H new ATOM 0 HB2 GLN A 23 0.321 1.745 -18.880 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -0.960 1.206 -19.948 1.00 0.00 H new ATOM 0 HG2 GLN A 23 1.062 2.461 -21.588 1.00 0.00 H new ATOM 0 HG3 GLN A 23 1.883 1.363 -20.496 1.00 0.00 H new ATOM 0 HE21 GLN A 23 0.482 1.449 -23.521 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -0.010 -0.243 -23.649 1.00 0.00 H new ATOM 360 N GLY A 24 -1.281 4.682 -18.147 1.00 0.00 N ATOM 361 CA GLY A 24 -2.120 5.083 -17.035 1.00 0.00 C ATOM 362 C GLY A 24 -1.824 4.201 -15.842 1.00 0.00 C ATOM 363 O GLY A 24 -2.466 4.293 -14.795 1.00 0.00 O ATOM 0 H GLY A 24 -0.450 5.259 -18.279 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -1.936 6.128 -16.784 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -3.172 5.002 -17.310 1.00 0.00 H new ATOM 367 N VAL A 25 -0.826 3.355 -16.025 1.00 0.00 N ATOM 368 CA VAL A 25 -0.377 2.439 -15.001 1.00 0.00 C ATOM 369 C VAL A 25 0.778 3.076 -14.277 1.00 0.00 C ATOM 370 O VAL A 25 1.896 3.140 -14.774 1.00 0.00 O ATOM 371 CB VAL A 25 0.044 1.141 -15.669 1.00 0.00 C ATOM 372 CG1 VAL A 25 0.164 0.054 -14.620 1.00 0.00 C ATOM 373 CG2 VAL A 25 -0.996 0.738 -16.724 1.00 0.00 C ATOM 0 H VAL A 25 -0.302 3.287 -16.898 1.00 0.00 H new ATOM 0 HA VAL A 25 -1.167 2.221 -14.283 1.00 0.00 H new ATOM 0 HB VAL A 25 1.008 1.279 -16.159 1.00 0.00 H new ATOM 0 HG11 VAL A 25 0.466 -0.879 -15.096 1.00 0.00 H new ATOM 0 HG12 VAL A 25 0.911 0.343 -13.881 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -0.799 -0.085 -14.128 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -0.689 -0.193 -17.200 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -1.965 0.599 -16.245 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -1.073 1.522 -17.477 1.00 0.00 H new ATOM 383 N ILE A 26 0.479 3.607 -13.123 1.00 0.00 N ATOM 384 CA ILE A 26 1.472 4.322 -12.367 1.00 0.00 C ATOM 385 C ILE A 26 2.424 3.443 -11.586 1.00 0.00 C ATOM 386 O ILE A 26 2.094 2.951 -10.508 1.00 0.00 O ATOM 387 CB ILE A 26 0.791 5.266 -11.392 1.00 0.00 C ATOM 388 CG1 ILE A 26 -0.511 5.809 -12.002 1.00 0.00 C ATOM 389 CG2 ILE A 26 1.755 6.402 -11.096 1.00 0.00 C ATOM 390 CD1 ILE A 26 -1.669 4.860 -11.665 1.00 0.00 C ATOM 0 H ILE A 26 -0.441 3.559 -12.686 1.00 0.00 H new ATOM 0 HA ILE A 26 2.068 4.856 -13.107 1.00 0.00 H new ATOM 0 HB ILE A 26 0.534 4.743 -10.471 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -0.719 6.806 -11.613 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -0.407 5.903 -13.083 1.00 0.00 H new ATOM 0 HG21 ILE A 26 1.293 7.098 -10.396 1.00 0.00 H new ATOM 0 HG22 ILE A 26 2.668 5.999 -10.657 1.00 0.00 H new ATOM 0 HG23 ILE A 26 1.997 6.924 -12.022 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -2.593 5.245 -12.098 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -1.461 3.872 -12.075 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -1.778 4.788 -10.583 1.00 0.00 H new ATOM 402 N LEU A 27 3.643 3.350 -12.083 1.00 0.00 N ATOM 403 CA LEU A 27 4.677 2.648 -11.360 1.00 0.00 C ATOM 404 C LEU A 27 5.521 3.732 -10.724 1.00 0.00 C ATOM 405 O LEU A 27 5.097 4.885 -10.696 1.00 0.00 O ATOM 406 CB LEU A 27 5.561 1.785 -12.252 1.00 0.00 C ATOM 407 CG LEU A 27 4.994 0.377 -12.351 1.00 0.00 C ATOM 408 CD1 LEU A 27 4.770 0.042 -13.815 1.00 0.00 C ATOM 409 CD2 LEU A 27 5.995 -0.612 -11.754 1.00 0.00 C ATOM 0 H LEU A 27 3.936 3.748 -12.975 1.00 0.00 H new ATOM 0 HA LEU A 27 4.223 1.964 -10.643 1.00 0.00 H new ATOM 0 HB2 LEU A 27 5.630 2.228 -13.246 1.00 0.00 H new ATOM 0 HB3 LEU A 27 6.573 1.750 -11.848 1.00 0.00 H new ATOM 0 HG LEU A 27 4.052 0.315 -11.807 1.00 0.00 H new ATOM 0 HD11 LEU A 27 4.363 -0.966 -13.900 1.00 0.00 H new ATOM 0 HD12 LEU A 27 4.068 0.754 -14.248 1.00 0.00 H new ATOM 0 HD13 LEU A 27 5.718 0.097 -14.350 1.00 0.00 H new ATOM 0 HD21 LEU A 27 5.593 -1.623 -11.823 1.00 0.00 H new ATOM 0 HD22 LEU A 27 6.934 -0.557 -12.305 1.00 0.00 H new ATOM 0 HD23 LEU A 27 6.173 -0.363 -10.708 1.00 0.00 H new ATOM 421 N THR A 28 6.707 3.398 -10.272 1.00 0.00 N ATOM 422 CA THR A 28 7.601 4.388 -9.691 1.00 0.00 C ATOM 423 C THR A 28 8.857 3.684 -9.207 1.00 0.00 C ATOM 424 O THR A 28 8.829 2.487 -8.909 1.00 0.00 O ATOM 425 CB THR A 28 6.940 5.136 -8.514 1.00 0.00 C ATOM 426 OG1 THR A 28 5.984 6.079 -8.998 1.00 0.00 O ATOM 427 CG2 THR A 28 8.000 5.894 -7.715 1.00 0.00 C ATOM 0 H THR A 28 7.081 2.449 -10.293 1.00 0.00 H new ATOM 0 HA THR A 28 7.843 5.127 -10.455 1.00 0.00 H new ATOM 0 HB THR A 28 6.445 4.400 -7.880 1.00 0.00 H new ATOM 0 HG1 THR A 28 5.772 5.879 -9.934 1.00 0.00 H new ATOM 0 HG21 THR A 28 7.525 6.419 -6.886 1.00 0.00 H new ATOM 0 HG22 THR A 28 8.734 5.189 -7.325 1.00 0.00 H new ATOM 0 HG23 THR A 28 8.498 6.615 -8.363 1.00 0.00 H new ATOM 435 N ILE A 29 9.949 4.421 -9.131 1.00 0.00 N ATOM 436 CA ILE A 29 11.202 3.849 -8.679 1.00 0.00 C ATOM 437 C ILE A 29 11.390 4.126 -7.198 1.00 0.00 C ATOM 438 O ILE A 29 11.302 5.273 -6.759 1.00 0.00 O ATOM 439 CB ILE A 29 12.376 4.439 -9.471 1.00 0.00 C ATOM 440 CG1 ILE A 29 11.864 5.045 -10.784 1.00 0.00 C ATOM 441 CG2 ILE A 29 13.387 3.336 -9.786 1.00 0.00 C ATOM 442 CD1 ILE A 29 11.208 3.959 -11.643 1.00 0.00 C ATOM 0 H ILE A 29 9.994 5.410 -9.375 1.00 0.00 H new ATOM 0 HA ILE A 29 11.174 2.772 -8.844 1.00 0.00 H new ATOM 0 HB ILE A 29 12.854 5.216 -8.875 1.00 0.00 H new ATOM 0 HG12 ILE A 29 11.145 5.836 -10.573 1.00 0.00 H new ATOM 0 HG13 ILE A 29 12.690 5.502 -11.329 1.00 0.00 H new ATOM 0 HG21 ILE A 29 14.221 3.756 -10.349 1.00 0.00 H new ATOM 0 HG22 ILE A 29 13.758 2.906 -8.856 1.00 0.00 H new ATOM 0 HG23 ILE A 29 12.905 2.559 -10.379 1.00 0.00 H new ATOM 0 HD11 ILE A 29 10.848 4.399 -12.573 1.00 0.00 H new ATOM 0 HD12 ILE A 29 11.939 3.182 -11.868 1.00 0.00 H new ATOM 0 HD13 ILE A 29 10.370 3.522 -11.100 1.00 0.00 H new ATOM 454 N GLN A 30 11.656 3.076 -6.437 1.00 0.00 N ATOM 455 CA GLN A 30 11.863 3.219 -5.003 1.00 0.00 C ATOM 456 C GLN A 30 13.353 3.332 -4.724 1.00 0.00 C ATOM 457 O GLN A 30 14.098 2.363 -4.887 1.00 0.00 O ATOM 458 CB GLN A 30 11.285 2.006 -4.262 1.00 0.00 C ATOM 459 CG GLN A 30 9.969 2.384 -3.587 1.00 0.00 C ATOM 460 CD GLN A 30 10.225 3.445 -2.526 1.00 0.00 C ATOM 461 OE1 GLN A 30 11.275 3.432 -1.876 1.00 0.00 O ATOM 462 NE2 GLN A 30 9.337 4.366 -2.313 1.00 0.00 N ATOM 0 H GLN A 30 11.734 2.120 -6.785 1.00 0.00 H new ATOM 0 HA GLN A 30 11.354 4.117 -4.652 1.00 0.00 H new ATOM 0 HB2 GLN A 30 11.122 1.186 -4.962 1.00 0.00 H new ATOM 0 HB3 GLN A 30 11.997 1.652 -3.516 1.00 0.00 H new ATOM 0 HG2 GLN A 30 9.263 2.759 -4.328 1.00 0.00 H new ATOM 0 HG3 GLN A 30 9.516 1.503 -3.133 1.00 0.00 H new ATOM 0 HE21 GLN A 30 8.471 4.374 -2.852 1.00 0.00 H new ATOM 0 HE22 GLN A 30 9.505 5.083 -1.607 1.00 0.00 H new ATOM 471 N GLN A 31 13.785 4.521 -4.324 1.00 0.00 N ATOM 472 CA GLN A 31 15.194 4.741 -4.053 1.00 0.00 C ATOM 473 C GLN A 31 15.695 3.777 -2.986 1.00 0.00 C ATOM 474 O GLN A 31 15.473 3.981 -1.790 1.00 0.00 O ATOM 475 CB GLN A 31 15.431 6.180 -3.591 1.00 0.00 C ATOM 476 CG GLN A 31 16.933 6.488 -3.632 1.00 0.00 C ATOM 477 CD GLN A 31 17.289 7.200 -4.935 1.00 0.00 C ATOM 478 OE1 GLN A 31 16.449 7.186 -5.931 1.00 0.00 O flip ATOM 479 NE2 GLN A 31 18.371 7.777 -5.055 1.00 0.00 N flip ATOM 0 H GLN A 31 13.188 5.335 -4.182 1.00 0.00 H new ATOM 0 HA GLN A 31 15.745 4.564 -4.977 1.00 0.00 H new ATOM 0 HB2 GLN A 31 14.889 6.874 -4.233 1.00 0.00 H new ATOM 0 HB3 GLN A 31 15.048 6.317 -2.580 1.00 0.00 H new ATOM 0 HG2 GLN A 31 17.207 7.112 -2.781 1.00 0.00 H new ATOM 0 HG3 GLN A 31 17.504 5.563 -3.546 1.00 0.00 H new ATOM 0 HE21 GLN A 31 19.031 7.790 -4.277 1.00 0.00 H new ATOM 0 HE22 GLN A 31 18.607 8.242 -5.932 1.00 0.00 H new ATOM 488 N HIS A 32 16.382 2.743 -3.436 1.00 0.00 N ATOM 489 CA HIS A 32 16.943 1.738 -2.542 1.00 0.00 C ATOM 490 C HIS A 32 18.209 1.180 -3.171 1.00 0.00 C ATOM 491 O HIS A 32 18.747 1.766 -4.109 1.00 0.00 O ATOM 492 CB HIS A 32 15.930 0.608 -2.319 1.00 0.00 C ATOM 493 CG HIS A 32 15.215 0.799 -1.009 1.00 0.00 C ATOM 494 ND1 HIS A 32 14.870 2.051 -0.530 1.00 0.00 N ATOM 495 CD2 HIS A 32 14.767 -0.097 -0.073 1.00 0.00 C ATOM 496 CE1 HIS A 32 14.238 1.875 0.643 1.00 0.00 C ATOM 497 NE2 HIS A 32 14.146 0.584 0.970 1.00 0.00 N ATOM 0 H HIS A 32 16.568 2.574 -4.425 1.00 0.00 H new ATOM 0 HA HIS A 32 17.175 2.191 -1.578 1.00 0.00 H new ATOM 0 HB2 HIS A 32 15.208 0.591 -3.136 1.00 0.00 H new ATOM 0 HB3 HIS A 32 16.441 -0.355 -2.325 1.00 0.00 H new ATOM 0 HD1 HIS A 32 15.061 2.944 -0.984 1.00 0.00 H new ATOM 0 HD2 HIS A 32 14.879 -1.169 -0.136 1.00 0.00 H new ATOM 0 HE1 HIS A 32 13.851 2.681 1.248 1.00 0.00 H new ATOM 505 N ASN A 33 18.681 0.048 -2.670 1.00 0.00 N ATOM 506 CA ASN A 33 19.885 -0.569 -3.216 1.00 0.00 C ATOM 507 C ASN A 33 19.773 -0.716 -4.734 1.00 0.00 C ATOM 508 O ASN A 33 20.780 -0.846 -5.430 1.00 0.00 O ATOM 509 CB ASN A 33 20.098 -1.939 -2.574 1.00 0.00 C ATOM 510 CG ASN A 33 21.147 -2.721 -3.353 1.00 0.00 C ATOM 511 OD1 ASN A 33 20.816 -3.686 -4.038 1.00 0.00 O ATOM 512 ND2 ASN A 33 22.395 -2.354 -3.299 1.00 0.00 N ATOM 0 H ASN A 33 18.255 -0.459 -1.894 1.00 0.00 H new ATOM 0 HA ASN A 33 20.738 0.072 -2.993 1.00 0.00 H new ATOM 0 HB2 ASN A 33 20.416 -1.819 -1.538 1.00 0.00 H new ATOM 0 HB3 ASN A 33 19.159 -2.492 -2.557 1.00 0.00 H new ATOM 0 HD21 ASN A 33 23.101 -2.868 -3.826 1.00 0.00 H new ATOM 0 HD22 ASN A 33 22.667 -1.553 -2.730 1.00 0.00 H new ATOM 519 N GLN A 34 18.546 -0.698 -5.239 1.00 0.00 N ATOM 520 CA GLN A 34 18.312 -0.829 -6.673 1.00 0.00 C ATOM 521 C GLN A 34 17.005 -0.149 -7.065 1.00 0.00 C ATOM 522 O GLN A 34 16.192 0.204 -6.206 1.00 0.00 O ATOM 523 CB GLN A 34 18.254 -2.309 -7.056 1.00 0.00 C ATOM 524 CG GLN A 34 18.329 -2.456 -8.579 1.00 0.00 C ATOM 525 CD GLN A 34 18.579 -3.910 -8.946 1.00 0.00 C ATOM 526 OE1 GLN A 34 17.645 -4.711 -8.971 1.00 0.00 O ATOM 527 NE2 GLN A 34 19.788 -4.304 -9.233 1.00 0.00 N ATOM 0 H GLN A 34 17.699 -0.594 -4.680 1.00 0.00 H new ATOM 0 HA GLN A 34 19.133 -0.347 -7.204 1.00 0.00 H new ATOM 0 HB2 GLN A 34 19.079 -2.847 -6.589 1.00 0.00 H new ATOM 0 HB3 GLN A 34 17.331 -2.754 -6.684 1.00 0.00 H new ATOM 0 HG2 GLN A 34 17.400 -2.112 -9.033 1.00 0.00 H new ATOM 0 HG3 GLN A 34 19.128 -1.829 -8.975 1.00 0.00 H new ATOM 0 HE21 GLN A 34 20.560 -3.638 -9.211 1.00 0.00 H new ATOM 0 HE22 GLN A 34 19.962 -5.278 -9.479 1.00 0.00 H new ATOM 536 N SER A 35 16.811 0.032 -8.365 1.00 0.00 N ATOM 537 CA SER A 35 15.610 0.669 -8.881 1.00 0.00 C ATOM 538 C SER A 35 14.375 -0.180 -8.639 1.00 0.00 C ATOM 539 O SER A 35 13.833 -0.783 -9.569 1.00 0.00 O ATOM 540 CB SER A 35 15.781 0.924 -10.376 1.00 0.00 C ATOM 541 OG SER A 35 17.163 0.828 -10.702 1.00 0.00 O ATOM 0 H SER A 35 17.475 -0.256 -9.084 1.00 0.00 H new ATOM 0 HA SER A 35 15.469 1.612 -8.353 1.00 0.00 H new ATOM 0 HB2 SER A 35 15.206 0.198 -10.951 1.00 0.00 H new ATOM 0 HB3 SER A 35 15.399 1.911 -10.637 1.00 0.00 H new ATOM 0 HG SER A 35 17.305 0.069 -11.305 1.00 0.00 H new ATOM 547 N ASP A 36 13.902 -0.193 -7.398 1.00 0.00 N ATOM 548 CA ASP A 36 12.691 -0.933 -7.086 1.00 0.00 C ATOM 549 C ASP A 36 11.552 -0.248 -7.796 1.00 0.00 C ATOM 550 O ASP A 36 11.246 0.913 -7.519 1.00 0.00 O ATOM 551 CB ASP A 36 12.403 -0.952 -5.580 1.00 0.00 C ATOM 552 CG ASP A 36 12.964 -2.208 -4.924 1.00 0.00 C ATOM 553 OD1 ASP A 36 13.937 -2.742 -5.422 1.00 0.00 O ATOM 554 OD2 ASP A 36 12.411 -2.619 -3.918 1.00 0.00 O ATOM 0 H ASP A 36 14.330 0.290 -6.608 1.00 0.00 H new ATOM 0 HA ASP A 36 12.811 -1.967 -7.408 1.00 0.00 H new ATOM 0 HB2 ASP A 36 12.840 -0.069 -5.113 1.00 0.00 H new ATOM 0 HB3 ASP A 36 11.327 -0.902 -5.413 1.00 0.00 H new ATOM 559 N VAL A 37 10.940 -0.949 -8.715 1.00 0.00 N ATOM 560 CA VAL A 37 9.846 -0.388 -9.468 1.00 0.00 C ATOM 561 C VAL A 37 8.537 -0.786 -8.813 1.00 0.00 C ATOM 562 O VAL A 37 8.130 -1.953 -8.855 1.00 0.00 O ATOM 563 CB VAL A 37 9.913 -0.885 -10.912 1.00 0.00 C ATOM 564 CG1 VAL A 37 9.581 0.252 -11.868 1.00 0.00 C ATOM 565 CG2 VAL A 37 11.327 -1.383 -11.217 1.00 0.00 C ATOM 0 H VAL A 37 11.180 -1.909 -8.961 1.00 0.00 H new ATOM 0 HA VAL A 37 9.913 0.700 -9.479 1.00 0.00 H new ATOM 0 HB VAL A 37 9.195 -1.695 -11.039 1.00 0.00 H new ATOM 0 HG11 VAL A 37 9.631 -0.110 -12.895 1.00 0.00 H new ATOM 0 HG12 VAL A 37 8.576 0.620 -11.661 1.00 0.00 H new ATOM 0 HG13 VAL A 37 10.298 1.062 -11.733 1.00 0.00 H new ATOM 0 HG21 VAL A 37 11.374 -1.737 -12.247 1.00 0.00 H new ATOM 0 HG22 VAL A 37 12.037 -0.567 -11.081 1.00 0.00 H new ATOM 0 HG23 VAL A 37 11.579 -2.200 -10.541 1.00 0.00 H new ATOM 575 N TRP A 38 7.904 0.187 -8.181 1.00 0.00 N ATOM 576 CA TRP A 38 6.654 -0.053 -7.481 1.00 0.00 C ATOM 577 C TRP A 38 5.468 0.352 -8.338 1.00 0.00 C ATOM 578 O TRP A 38 5.585 1.220 -9.199 1.00 0.00 O ATOM 579 CB TRP A 38 6.634 0.743 -6.180 1.00 0.00 C ATOM 580 CG TRP A 38 7.526 0.104 -5.175 1.00 0.00 C ATOM 581 CD1 TRP A 38 8.813 -0.276 -5.368 1.00 0.00 C ATOM 582 CD2 TRP A 38 7.200 -0.224 -3.816 1.00 0.00 C ATOM 583 NE1 TRP A 38 9.290 -0.821 -4.187 1.00 0.00 N ATOM 584 CE2 TRP A 38 8.327 -0.808 -3.199 1.00 0.00 C ATOM 585 CE3 TRP A 38 6.035 -0.065 -3.072 1.00 0.00 C ATOM 586 CZ2 TRP A 38 8.290 -1.220 -1.869 1.00 0.00 C ATOM 587 CZ3 TRP A 38 5.986 -0.472 -1.746 1.00 0.00 C ATOM 588 CH2 TRP A 38 7.111 -1.051 -1.135 1.00 0.00 C ATOM 0 H TRP A 38 8.235 1.151 -8.138 1.00 0.00 H new ATOM 0 HA TRP A 38 6.580 -1.119 -7.265 1.00 0.00 H new ATOM 0 HB2 TRP A 38 6.958 1.767 -6.366 1.00 0.00 H new ATOM 0 HB3 TRP A 38 5.616 0.796 -5.793 1.00 0.00 H new ATOM 0 HD1 TRP A 38 9.372 -0.172 -6.286 1.00 0.00 H new ATOM 0 HE1 TRP A 38 10.234 -1.186 -4.063 1.00 0.00 H new ATOM 0 HE3 TRP A 38 5.163 0.378 -3.530 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 9.161 -1.664 -1.410 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 5.076 -0.343 -1.179 1.00 0.00 H new ATOM 0 HH2 TRP A 38 7.066 -1.364 -0.102 1.00 0.00 H new ATOM 599 N LEU A 39 4.327 -0.265 -8.073 1.00 0.00 N ATOM 600 CA LEU A 39 3.101 0.041 -8.800 1.00 0.00 C ATOM 601 C LEU A 39 2.170 0.817 -7.893 1.00 0.00 C ATOM 602 O LEU A 39 1.976 0.452 -6.731 1.00 0.00 O ATOM 603 CB LEU A 39 2.395 -1.247 -9.225 1.00 0.00 C ATOM 604 CG LEU A 39 1.751 -1.115 -10.605 1.00 0.00 C ATOM 605 CD1 LEU A 39 0.851 -2.322 -10.817 1.00 0.00 C ATOM 606 CD2 LEU A 39 0.890 0.139 -10.685 1.00 0.00 C ATOM 0 H LEU A 39 4.223 -0.984 -7.357 1.00 0.00 H new ATOM 0 HA LEU A 39 3.356 0.624 -9.685 1.00 0.00 H new ATOM 0 HB2 LEU A 39 3.112 -2.068 -9.236 1.00 0.00 H new ATOM 0 HB3 LEU A 39 1.631 -1.502 -8.491 1.00 0.00 H new ATOM 0 HG LEU A 39 2.534 -1.054 -11.361 1.00 0.00 H new ATOM 0 HD11 LEU A 39 0.377 -2.255 -11.796 1.00 0.00 H new ATOM 0 HD12 LEU A 39 1.446 -3.234 -10.764 1.00 0.00 H new ATOM 0 HD13 LEU A 39 0.084 -2.344 -10.043 1.00 0.00 H new ATOM 0 HD21 LEU A 39 0.443 0.211 -11.676 1.00 0.00 H new ATOM 0 HD22 LEU A 39 0.102 0.088 -9.934 1.00 0.00 H new ATOM 0 HD23 LEU A 39 1.509 1.017 -10.502 1.00 0.00 H new ATOM 618 N ALA A 40 1.577 1.862 -8.427 1.00 0.00 N ATOM 619 CA ALA A 40 0.637 2.664 -7.666 1.00 0.00 C ATOM 620 C ALA A 40 -0.761 2.197 -8.020 1.00 0.00 C ATOM 621 O ALA A 40 -1.627 2.040 -7.158 1.00 0.00 O ATOM 622 CB ALA A 40 0.814 4.139 -8.008 1.00 0.00 C ATOM 0 H ALA A 40 1.727 2.178 -9.385 1.00 0.00 H new ATOM 0 HA ALA A 40 0.810 2.548 -6.596 1.00 0.00 H new ATOM 0 HB1 ALA A 40 0.105 4.734 -7.432 1.00 0.00 H new ATOM 0 HB2 ALA A 40 1.830 4.450 -7.764 1.00 0.00 H new ATOM 0 HB3 ALA A 40 0.634 4.290 -9.072 1.00 0.00 H new ATOM 628 N ASP A 41 -0.948 1.931 -9.298 1.00 0.00 N ATOM 629 CA ASP A 41 -2.210 1.422 -9.786 1.00 0.00 C ATOM 630 C ASP A 41 -2.297 -0.056 -9.447 1.00 0.00 C ATOM 631 O ASP A 41 -2.180 -0.899 -10.323 1.00 0.00 O ATOM 632 CB ASP A 41 -2.302 1.578 -11.308 1.00 0.00 C ATOM 633 CG ASP A 41 -3.763 1.550 -11.744 1.00 0.00 C ATOM 634 OD1 ASP A 41 -4.562 0.952 -11.044 1.00 0.00 O ATOM 635 OD2 ASP A 41 -4.064 2.130 -12.769 1.00 0.00 O ATOM 0 H ASP A 41 -0.237 2.060 -10.018 1.00 0.00 H new ATOM 0 HA ASP A 41 -3.023 1.980 -9.321 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -1.840 2.516 -11.615 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -1.751 0.776 -11.799 1.00 0.00 H new ATOM 640 N GLU A 42 -2.468 -0.383 -8.181 1.00 0.00 N ATOM 641 CA GLU A 42 -2.539 -1.778 -7.796 1.00 0.00 C ATOM 642 C GLU A 42 -3.514 -2.528 -8.682 1.00 0.00 C ATOM 643 O GLU A 42 -3.325 -3.710 -8.962 1.00 0.00 O ATOM 644 CB GLU A 42 -2.905 -1.891 -6.332 1.00 0.00 C ATOM 645 CG GLU A 42 -1.628 -1.647 -5.537 1.00 0.00 C ATOM 646 CD GLU A 42 -1.954 -1.217 -4.117 1.00 0.00 C ATOM 647 OE1 GLU A 42 -2.458 -2.037 -3.378 1.00 0.00 O ATOM 648 OE2 GLU A 42 -1.704 -0.071 -3.791 1.00 0.00 O ATOM 0 H GLU A 42 -2.559 0.284 -7.415 1.00 0.00 H new ATOM 0 HA GLU A 42 -1.561 -2.238 -7.933 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -3.670 -1.161 -6.068 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -3.315 -2.877 -6.111 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -1.026 -2.556 -5.518 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -1.030 -0.879 -6.027 1.00 0.00 H new ATOM 655 N SER A 43 -4.512 -1.832 -9.185 1.00 0.00 N ATOM 656 CA SER A 43 -5.441 -2.453 -10.104 1.00 0.00 C ATOM 657 C SER A 43 -4.638 -3.020 -11.264 1.00 0.00 C ATOM 658 O SER A 43 -5.028 -3.986 -11.922 1.00 0.00 O ATOM 659 CB SER A 43 -6.397 -1.397 -10.635 1.00 0.00 C ATOM 660 OG SER A 43 -6.452 -0.309 -9.716 1.00 0.00 O ATOM 0 H SER A 43 -4.699 -0.851 -8.977 1.00 0.00 H new ATOM 0 HA SER A 43 -6.008 -3.239 -9.605 1.00 0.00 H new ATOM 0 HB2 SER A 43 -6.064 -1.047 -11.612 1.00 0.00 H new ATOM 0 HB3 SER A 43 -7.391 -1.824 -10.771 1.00 0.00 H new ATOM 0 HG SER A 43 -5.947 0.450 -10.077 1.00 0.00 H new ATOM 666 N GLN A 44 -3.503 -2.379 -11.492 1.00 0.00 N ATOM 667 CA GLN A 44 -2.591 -2.751 -12.550 1.00 0.00 C ATOM 668 C GLN A 44 -1.536 -3.720 -12.032 1.00 0.00 C ATOM 669 O GLN A 44 -0.784 -4.296 -12.810 1.00 0.00 O ATOM 670 CB GLN A 44 -1.914 -1.492 -13.069 1.00 0.00 C ATOM 671 CG GLN A 44 -2.934 -0.600 -13.771 1.00 0.00 C ATOM 672 CD GLN A 44 -3.339 -1.204 -15.105 1.00 0.00 C ATOM 673 OE1 GLN A 44 -2.487 -1.654 -15.868 1.00 0.00 O ATOM 674 NE2 GLN A 44 -4.595 -1.241 -15.435 1.00 0.00 N ATOM 0 H GLN A 44 -3.190 -1.580 -10.941 1.00 0.00 H new ATOM 0 HA GLN A 44 -3.146 -3.242 -13.349 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -1.453 -0.950 -12.243 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -1.115 -1.758 -13.761 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -3.813 -0.476 -13.139 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -2.511 0.392 -13.928 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -5.300 -0.867 -14.800 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -4.876 -1.644 -16.329 1.00 0.00 H new ATOM 683 N ALA A 45 -1.486 -3.887 -10.717 1.00 0.00 N ATOM 684 CA ALA A 45 -0.518 -4.786 -10.087 1.00 0.00 C ATOM 685 C ALA A 45 -0.330 -6.025 -10.927 1.00 0.00 C ATOM 686 O ALA A 45 0.726 -6.256 -11.510 1.00 0.00 O ATOM 687 CB ALA A 45 -1.057 -5.220 -8.739 1.00 0.00 C ATOM 0 H ALA A 45 -2.105 -3.411 -10.061 1.00 0.00 H new ATOM 0 HA ALA A 45 0.432 -4.261 -9.983 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -0.343 -5.891 -8.261 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -1.210 -4.344 -8.109 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -2.006 -5.738 -8.876 1.00 0.00 H new ATOM 693 N GLU A 46 -1.388 -6.792 -10.977 1.00 0.00 N ATOM 694 CA GLU A 46 -1.428 -8.021 -11.738 1.00 0.00 C ATOM 695 C GLU A 46 -0.946 -7.774 -13.155 1.00 0.00 C ATOM 696 O GLU A 46 -0.283 -8.612 -13.759 1.00 0.00 O ATOM 697 CB GLU A 46 -2.875 -8.480 -11.767 1.00 0.00 C ATOM 698 CG GLU A 46 -3.714 -7.371 -12.417 1.00 0.00 C ATOM 699 CD GLU A 46 -5.173 -7.523 -12.020 1.00 0.00 C ATOM 700 OE1 GLU A 46 -5.506 -7.148 -10.916 1.00 0.00 O ATOM 701 OE2 GLU A 46 -5.937 -8.026 -12.822 1.00 0.00 O ATOM 0 H GLU A 46 -2.257 -6.582 -10.486 1.00 0.00 H new ATOM 0 HA GLU A 46 -0.784 -8.774 -11.285 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -2.969 -9.408 -12.331 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -3.230 -8.683 -10.757 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -3.344 -6.394 -12.106 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -3.617 -7.418 -13.502 1.00 0.00 H new ATOM 708 N ARG A 47 -1.297 -6.611 -13.671 1.00 0.00 N ATOM 709 CA ARG A 47 -0.915 -6.226 -15.013 1.00 0.00 C ATOM 710 C ARG A 47 0.560 -5.958 -15.051 1.00 0.00 C ATOM 711 O ARG A 47 1.346 -6.747 -15.556 1.00 0.00 O ATOM 712 CB ARG A 47 -1.675 -4.960 -15.408 1.00 0.00 C ATOM 713 CG ARG A 47 -1.743 -4.842 -16.924 1.00 0.00 C ATOM 714 CD ARG A 47 -1.162 -3.491 -17.317 1.00 0.00 C ATOM 715 NE ARG A 47 -0.202 -3.652 -18.407 1.00 0.00 N ATOM 716 CZ ARG A 47 0.090 -2.662 -19.249 1.00 0.00 C ATOM 717 NH1 ARG A 47 -0.608 -1.560 -19.227 1.00 0.00 N ATOM 718 NH2 ARG A 47 1.060 -2.809 -20.117 1.00 0.00 N ATOM 0 H ARG A 47 -1.851 -5.913 -13.175 1.00 0.00 H new ATOM 0 HA ARG A 47 -1.156 -7.029 -15.710 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -2.682 -4.986 -14.992 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -1.180 -4.084 -14.989 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -1.182 -5.649 -17.395 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -2.774 -4.928 -17.267 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -1.963 -2.818 -17.624 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -0.673 -3.033 -16.457 1.00 0.00 H new ATOM 0 HE ARG A 47 0.260 -4.553 -18.527 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -1.377 -1.457 -18.565 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -0.385 -0.802 -19.872 1.00 0.00 H new ATOM 0 HH21 ARG A 47 1.590 -3.680 -20.147 1.00 0.00 H new ATOM 0 HH22 ARG A 47 1.285 -2.052 -20.763 1.00 0.00 H new ATOM 732 N VAL A 48 0.919 -4.856 -14.470 1.00 0.00 N ATOM 733 CA VAL A 48 2.290 -4.452 -14.378 1.00 0.00 C ATOM 734 C VAL A 48 3.148 -5.630 -13.983 1.00 0.00 C ATOM 735 O VAL A 48 4.045 -6.038 -14.714 1.00 0.00 O ATOM 736 CB VAL A 48 2.336 -3.376 -13.333 1.00 0.00 C ATOM 737 CG1 VAL A 48 3.724 -2.797 -13.261 1.00 0.00 C ATOM 738 CG2 VAL A 48 1.336 -2.310 -13.738 1.00 0.00 C ATOM 0 H VAL A 48 0.263 -4.204 -14.041 1.00 0.00 H new ATOM 0 HA VAL A 48 2.672 -4.084 -15.330 1.00 0.00 H new ATOM 0 HB VAL A 48 2.087 -3.774 -12.349 1.00 0.00 H new ATOM 0 HG11 VAL A 48 3.753 -2.016 -12.501 1.00 0.00 H new ATOM 0 HG12 VAL A 48 4.433 -3.583 -13.001 1.00 0.00 H new ATOM 0 HG13 VAL A 48 3.992 -2.372 -14.228 1.00 0.00 H new ATOM 0 HG21 VAL A 48 1.340 -1.508 -13.000 1.00 0.00 H new ATOM 0 HG22 VAL A 48 1.609 -1.907 -14.713 1.00 0.00 H new ATOM 0 HG23 VAL A 48 0.339 -2.748 -13.792 1.00 0.00 H new ATOM 748 N ARG A 49 2.849 -6.178 -12.825 1.00 0.00 N ATOM 749 CA ARG A 49 3.591 -7.321 -12.338 1.00 0.00 C ATOM 750 C ARG A 49 3.745 -8.346 -13.455 1.00 0.00 C ATOM 751 O ARG A 49 4.792 -8.980 -13.602 1.00 0.00 O ATOM 752 CB ARG A 49 2.877 -7.959 -11.142 1.00 0.00 C ATOM 753 CG ARG A 49 3.686 -9.157 -10.655 1.00 0.00 C ATOM 754 CD ARG A 49 3.289 -9.494 -9.218 1.00 0.00 C ATOM 755 NE ARG A 49 3.541 -10.908 -8.958 1.00 0.00 N ATOM 756 CZ ARG A 49 4.251 -11.317 -7.910 1.00 0.00 C ATOM 757 NH1 ARG A 49 4.630 -10.465 -6.991 1.00 0.00 N ATOM 758 NH2 ARG A 49 4.539 -12.584 -7.790 1.00 0.00 N ATOM 0 H ARG A 49 2.104 -5.854 -12.208 1.00 0.00 H new ATOM 0 HA ARG A 49 4.576 -6.985 -12.014 1.00 0.00 H new ATOM 0 HB2 ARG A 49 2.765 -7.230 -10.339 1.00 0.00 H new ATOM 0 HB3 ARG A 49 1.874 -8.275 -11.428 1.00 0.00 H new ATOM 0 HG2 ARG A 49 3.509 -10.016 -11.303 1.00 0.00 H new ATOM 0 HG3 ARG A 49 4.752 -8.934 -10.706 1.00 0.00 H new ATOM 0 HD2 ARG A 49 3.857 -8.879 -8.520 1.00 0.00 H new ATOM 0 HD3 ARG A 49 2.235 -9.267 -9.059 1.00 0.00 H new ATOM 0 HE ARG A 49 3.161 -11.604 -9.600 1.00 0.00 H new ATOM 0 HH11 ARG A 49 4.381 -9.479 -7.075 1.00 0.00 H new ATOM 0 HH12 ARG A 49 5.174 -10.787 -6.191 1.00 0.00 H new ATOM 0 HH21 ARG A 49 4.220 -13.248 -8.495 1.00 0.00 H new ATOM 0 HH22 ARG A 49 5.083 -12.910 -6.991 1.00 0.00 H new ATOM 772 N ALA A 50 2.693 -8.483 -14.251 1.00 0.00 N ATOM 773 CA ALA A 50 2.699 -9.409 -15.372 1.00 0.00 C ATOM 774 C ALA A 50 3.518 -8.813 -16.500 1.00 0.00 C ATOM 775 O ALA A 50 4.404 -9.459 -17.064 1.00 0.00 O ATOM 776 CB ALA A 50 1.260 -9.646 -15.845 1.00 0.00 C ATOM 0 H ALA A 50 1.823 -7.962 -14.139 1.00 0.00 H new ATOM 0 HA ALA A 50 3.136 -10.360 -15.066 1.00 0.00 H new ATOM 0 HB1 ALA A 50 1.263 -10.340 -16.685 1.00 0.00 H new ATOM 0 HB2 ALA A 50 0.673 -10.067 -15.029 1.00 0.00 H new ATOM 0 HB3 ALA A 50 0.819 -8.699 -16.158 1.00 0.00 H new ATOM 782 N GLU A 51 3.203 -7.566 -16.807 1.00 0.00 N ATOM 783 CA GLU A 51 3.873 -6.824 -17.858 1.00 0.00 C ATOM 784 C GLU A 51 5.353 -7.022 -17.835 1.00 0.00 C ATOM 785 O GLU A 51 5.934 -7.296 -18.866 1.00 0.00 O ATOM 786 CB GLU A 51 3.578 -5.336 -17.704 1.00 0.00 C ATOM 787 CG GLU A 51 2.099 -5.097 -17.984 1.00 0.00 C ATOM 788 CD GLU A 51 1.723 -5.664 -19.343 1.00 0.00 C ATOM 789 OE1 GLU A 51 2.094 -5.069 -20.334 1.00 0.00 O ATOM 790 OE2 GLU A 51 1.065 -6.681 -19.377 1.00 0.00 O ATOM 0 H GLU A 51 2.471 -7.038 -16.331 1.00 0.00 H new ATOM 0 HA GLU A 51 3.494 -7.199 -18.809 1.00 0.00 H new ATOM 0 HB2 GLU A 51 3.830 -5.004 -16.697 1.00 0.00 H new ATOM 0 HB3 GLU A 51 4.191 -4.756 -18.394 1.00 0.00 H new ATOM 0 HG2 GLU A 51 1.494 -5.565 -17.207 1.00 0.00 H new ATOM 0 HG3 GLU A 51 1.884 -4.029 -17.956 1.00 0.00 H new ATOM 797 N LEU A 52 5.970 -6.835 -16.685 1.00 0.00 N ATOM 798 CA LEU A 52 7.412 -6.944 -16.620 1.00 0.00 C ATOM 799 C LEU A 52 7.949 -7.961 -17.615 1.00 0.00 C ATOM 800 O LEU A 52 8.362 -7.581 -18.696 1.00 0.00 O ATOM 801 CB LEU A 52 7.900 -7.284 -15.227 1.00 0.00 C ATOM 802 CG LEU A 52 7.994 -6.025 -14.369 1.00 0.00 C ATOM 803 CD1 LEU A 52 9.360 -5.415 -14.600 1.00 0.00 C ATOM 804 CD2 LEU A 52 6.930 -4.995 -14.753 1.00 0.00 C ATOM 0 H LEU A 52 5.508 -6.612 -15.803 1.00 0.00 H new ATOM 0 HA LEU A 52 7.798 -5.960 -16.885 1.00 0.00 H new ATOM 0 HB2 LEU A 52 7.220 -7.998 -14.762 1.00 0.00 H new ATOM 0 HB3 LEU A 52 8.876 -7.765 -15.285 1.00 0.00 H new ATOM 0 HG LEU A 52 7.837 -6.297 -13.325 1.00 0.00 H new ATOM 0 HD11 LEU A 52 9.461 -4.511 -14.000 1.00 0.00 H new ATOM 0 HD12 LEU A 52 10.131 -6.130 -14.312 1.00 0.00 H new ATOM 0 HD13 LEU A 52 9.473 -5.165 -15.655 1.00 0.00 H new ATOM 0 HD21 LEU A 52 7.031 -4.114 -14.119 1.00 0.00 H new ATOM 0 HD22 LEU A 52 7.061 -4.708 -15.796 1.00 0.00 H new ATOM 0 HD23 LEU A 52 5.939 -5.428 -14.617 1.00 0.00 H new ATOM 816 N ALA A 53 7.948 -9.242 -17.257 1.00 0.00 N ATOM 817 CA ALA A 53 8.465 -10.282 -18.160 1.00 0.00 C ATOM 818 C ALA A 53 8.069 -10.018 -19.607 1.00 0.00 C ATOM 819 O ALA A 53 8.822 -10.337 -20.518 1.00 0.00 O ATOM 820 CB ALA A 53 7.951 -11.660 -17.754 1.00 0.00 C ATOM 0 H ALA A 53 7.602 -9.588 -16.362 1.00 0.00 H new ATOM 0 HA ALA A 53 9.552 -10.256 -18.080 1.00 0.00 H new ATOM 0 HB1 ALA A 53 8.347 -12.412 -18.437 1.00 0.00 H new ATOM 0 HB2 ALA A 53 8.276 -11.885 -16.738 1.00 0.00 H new ATOM 0 HB3 ALA A 53 6.862 -11.669 -17.797 1.00 0.00 H new ATOM 826 N ARG A 54 6.907 -9.422 -19.812 1.00 0.00 N ATOM 827 CA ARG A 54 6.452 -9.112 -21.171 1.00 0.00 C ATOM 828 C ARG A 54 7.094 -7.812 -21.619 1.00 0.00 C ATOM 829 O ARG A 54 7.424 -7.615 -22.786 1.00 0.00 O ATOM 830 CB ARG A 54 4.928 -8.984 -21.200 1.00 0.00 C ATOM 831 CG ARG A 54 4.295 -10.202 -20.505 1.00 0.00 C ATOM 832 CD ARG A 54 2.843 -9.905 -20.095 1.00 0.00 C ATOM 833 NE ARG A 54 2.441 -8.556 -20.492 1.00 0.00 N ATOM 834 CZ ARG A 54 2.170 -8.251 -21.756 1.00 0.00 C ATOM 835 NH1 ARG A 54 2.217 -9.178 -22.673 1.00 0.00 N ATOM 836 NH2 ARG A 54 1.856 -7.026 -22.069 1.00 0.00 N ATOM 0 H ARG A 54 6.264 -9.143 -19.071 1.00 0.00 H new ATOM 0 HA ARG A 54 6.742 -9.916 -21.847 1.00 0.00 H new ATOM 0 HB2 ARG A 54 4.620 -8.066 -20.699 1.00 0.00 H new ATOM 0 HB3 ARG A 54 4.578 -8.918 -22.230 1.00 0.00 H new ATOM 0 HG2 ARG A 54 4.320 -11.062 -21.175 1.00 0.00 H new ATOM 0 HG3 ARG A 54 4.879 -10.468 -19.624 1.00 0.00 H new ATOM 0 HD2 ARG A 54 2.177 -10.635 -20.555 1.00 0.00 H new ATOM 0 HD3 ARG A 54 2.739 -10.014 -19.016 1.00 0.00 H new ATOM 0 HE ARG A 54 2.367 -7.830 -19.779 1.00 0.00 H new ATOM 0 HH11 ARG A 54 2.462 -10.135 -22.419 1.00 0.00 H new ATOM 0 HH12 ARG A 54 2.009 -8.946 -23.644 1.00 0.00 H new ATOM 0 HH21 ARG A 54 1.819 -6.308 -21.345 1.00 0.00 H new ATOM 0 HH22 ARG A 54 1.647 -6.785 -23.038 1.00 0.00 H new ATOM 850 N PHE A 55 7.275 -6.958 -20.645 1.00 0.00 N ATOM 851 CA PHE A 55 7.887 -5.659 -20.808 1.00 0.00 C ATOM 852 C PHE A 55 9.374 -5.833 -21.074 1.00 0.00 C ATOM 853 O PHE A 55 10.035 -4.960 -21.623 1.00 0.00 O ATOM 854 CB PHE A 55 7.616 -4.883 -19.518 1.00 0.00 C ATOM 855 CG PHE A 55 8.780 -4.050 -19.093 1.00 0.00 C ATOM 856 CD1 PHE A 55 9.119 -2.925 -19.818 1.00 0.00 C ATOM 857 CD2 PHE A 55 9.514 -4.413 -17.967 1.00 0.00 C ATOM 858 CE1 PHE A 55 10.209 -2.144 -19.418 1.00 0.00 C ATOM 859 CE2 PHE A 55 10.600 -3.648 -17.561 1.00 0.00 C ATOM 860 CZ PHE A 55 10.954 -2.507 -18.288 1.00 0.00 C ATOM 0 H PHE A 55 6.992 -7.151 -19.684 1.00 0.00 H new ATOM 0 HA PHE A 55 7.478 -5.110 -21.656 1.00 0.00 H new ATOM 0 HB2 PHE A 55 6.747 -4.240 -19.661 1.00 0.00 H new ATOM 0 HB3 PHE A 55 7.366 -5.585 -18.722 1.00 0.00 H new ATOM 0 HD1 PHE A 55 8.545 -2.649 -20.690 1.00 0.00 H new ATOM 0 HD2 PHE A 55 9.238 -5.294 -17.406 1.00 0.00 H new ATOM 0 HE1 PHE A 55 10.476 -1.261 -19.980 1.00 0.00 H new ATOM 0 HE2 PHE A 55 11.168 -3.933 -16.688 1.00 0.00 H new ATOM 0 HZ PHE A 55 11.798 -1.908 -17.980 1.00 0.00 H new ATOM 870 N LEU A 56 9.890 -6.978 -20.670 1.00 0.00 N ATOM 871 CA LEU A 56 11.299 -7.282 -20.859 1.00 0.00 C ATOM 872 C LEU A 56 11.542 -7.739 -22.288 1.00 0.00 C ATOM 873 O LEU A 56 12.442 -7.243 -22.971 1.00 0.00 O ATOM 874 CB LEU A 56 11.716 -8.383 -19.881 1.00 0.00 C ATOM 875 CG LEU A 56 10.978 -8.198 -18.572 1.00 0.00 C ATOM 876 CD1 LEU A 56 11.688 -8.942 -17.461 1.00 0.00 C ATOM 877 CD2 LEU A 56 10.887 -6.714 -18.241 1.00 0.00 C ATOM 0 H LEU A 56 9.356 -7.714 -20.209 1.00 0.00 H new ATOM 0 HA LEU A 56 11.892 -6.387 -20.670 1.00 0.00 H new ATOM 0 HB2 LEU A 56 11.492 -9.363 -20.302 1.00 0.00 H new ATOM 0 HB3 LEU A 56 12.792 -8.347 -19.713 1.00 0.00 H new ATOM 0 HG LEU A 56 9.971 -8.603 -18.669 1.00 0.00 H new ATOM 0 HD11 LEU A 56 11.147 -8.801 -16.525 1.00 0.00 H new ATOM 0 HD12 LEU A 56 11.726 -10.004 -17.701 1.00 0.00 H new ATOM 0 HD13 LEU A 56 12.702 -8.557 -17.356 1.00 0.00 H new ATOM 0 HD21 LEU A 56 10.355 -6.583 -17.298 1.00 0.00 H new ATOM 0 HD22 LEU A 56 11.891 -6.299 -18.152 1.00 0.00 H new ATOM 0 HD23 LEU A 56 10.349 -6.196 -19.035 1.00 0.00 H new ATOM 889 N GLU A 57 10.725 -8.687 -22.734 1.00 0.00 N ATOM 890 CA GLU A 57 10.845 -9.213 -24.085 1.00 0.00 C ATOM 891 C GLU A 57 10.007 -8.392 -25.051 1.00 0.00 C ATOM 892 O GLU A 57 10.159 -8.523 -26.269 1.00 0.00 O ATOM 893 CB GLU A 57 10.383 -10.678 -24.145 1.00 0.00 C ATOM 894 CG GLU A 57 9.797 -11.118 -22.796 1.00 0.00 C ATOM 895 CD GLU A 57 9.656 -12.631 -22.754 1.00 0.00 C ATOM 896 OE1 GLU A 57 10.662 -13.294 -22.581 1.00 0.00 O ATOM 897 OE2 GLU A 57 8.547 -13.107 -22.892 1.00 0.00 O ATOM 0 H GLU A 57 9.976 -9.104 -22.181 1.00 0.00 H new ATOM 0 HA GLU A 57 11.895 -9.155 -24.371 1.00 0.00 H new ATOM 0 HB2 GLU A 57 9.634 -10.797 -24.928 1.00 0.00 H new ATOM 0 HB3 GLU A 57 11.224 -11.319 -24.408 1.00 0.00 H new ATOM 0 HG2 GLU A 57 10.442 -10.783 -21.984 1.00 0.00 H new ATOM 0 HG3 GLU A 57 8.824 -10.650 -22.644 1.00 0.00 H new ATOM 904 N ASN A 58 9.110 -7.560 -24.522 1.00 0.00 N ATOM 905 CA ASN A 58 8.255 -6.758 -25.406 1.00 0.00 C ATOM 906 C ASN A 58 7.738 -5.482 -24.750 1.00 0.00 C ATOM 907 O ASN A 58 6.532 -5.253 -24.676 1.00 0.00 O ATOM 908 CB ASN A 58 7.066 -7.594 -25.877 1.00 0.00 C ATOM 909 CG ASN A 58 7.019 -7.607 -27.401 1.00 0.00 C ATOM 910 OD1 ASN A 58 6.747 -6.578 -28.025 1.00 0.00 O ATOM 911 ND2 ASN A 58 7.276 -8.707 -28.048 1.00 0.00 N ATOM 0 H ASN A 58 8.956 -7.423 -23.523 1.00 0.00 H new ATOM 0 HA ASN A 58 8.878 -6.459 -26.249 1.00 0.00 H new ATOM 0 HB2 ASN A 58 7.152 -8.612 -25.497 1.00 0.00 H new ATOM 0 HB3 ASN A 58 6.139 -7.182 -25.478 1.00 0.00 H new ATOM 0 HD21 ASN A 58 7.252 -8.716 -29.068 1.00 0.00 H new ATOM 0 HD22 ASN A 58 7.501 -9.560 -27.535 1.00 0.00 H new ATOM 918 N PRO A 59 8.616 -4.629 -24.319 1.00 0.00 N ATOM 919 CA PRO A 59 8.220 -3.330 -23.720 1.00 0.00 C ATOM 920 C PRO A 59 7.617 -2.428 -24.783 1.00 0.00 C ATOM 921 O PRO A 59 7.199 -2.904 -25.841 1.00 0.00 O ATOM 922 CB PRO A 59 9.535 -2.732 -23.207 1.00 0.00 C ATOM 923 CG PRO A 59 10.618 -3.431 -23.966 1.00 0.00 C ATOM 924 CD PRO A 59 10.068 -4.807 -24.344 1.00 0.00 C ATOM 0 HA PRO A 59 7.475 -3.441 -22.933 1.00 0.00 H new ATOM 0 HB2 PRO A 59 9.569 -1.656 -23.377 1.00 0.00 H new ATOM 0 HB3 PRO A 59 9.645 -2.889 -22.134 1.00 0.00 H new ATOM 0 HG2 PRO A 59 10.894 -2.866 -24.856 1.00 0.00 H new ATOM 0 HG3 PRO A 59 11.518 -3.527 -23.358 1.00 0.00 H new ATOM 0 HD2 PRO A 59 10.415 -5.118 -25.329 1.00 0.00 H new ATOM 0 HD3 PRO A 59 10.388 -5.572 -23.637 1.00 0.00 H new ATOM 932 N ALA A 60 7.616 -1.127 -24.530 1.00 0.00 N ATOM 933 CA ALA A 60 7.109 -0.178 -25.511 1.00 0.00 C ATOM 934 C ALA A 60 5.600 -0.312 -25.715 1.00 0.00 C ATOM 935 O ALA A 60 4.871 0.676 -25.640 1.00 0.00 O ATOM 936 CB ALA A 60 7.822 -0.411 -26.848 1.00 0.00 C ATOM 0 H ALA A 60 7.956 -0.708 -23.665 1.00 0.00 H new ATOM 0 HA ALA A 60 7.305 0.827 -25.137 1.00 0.00 H new ATOM 0 HB1 ALA A 60 7.448 0.296 -27.588 1.00 0.00 H new ATOM 0 HB2 ALA A 60 8.895 -0.267 -26.718 1.00 0.00 H new ATOM 0 HB3 ALA A 60 7.631 -1.428 -27.189 1.00 0.00 H new ATOM 942 N ASP A 61 5.143 -1.525 -26.001 1.00 0.00 N ATOM 943 CA ASP A 61 3.724 -1.762 -26.246 1.00 0.00 C ATOM 944 C ASP A 61 3.078 -2.482 -25.067 1.00 0.00 C ATOM 945 O ASP A 61 3.627 -2.523 -23.963 1.00 0.00 O ATOM 946 CB ASP A 61 3.558 -2.605 -27.515 1.00 0.00 C ATOM 947 CG ASP A 61 2.149 -2.456 -28.071 1.00 0.00 C ATOM 948 OD1 ASP A 61 1.915 -1.515 -28.802 1.00 0.00 O ATOM 949 OD2 ASP A 61 1.319 -3.288 -27.760 1.00 0.00 O ATOM 0 H ASP A 61 5.730 -2.356 -26.069 1.00 0.00 H new ATOM 0 HA ASP A 61 3.230 -0.798 -26.373 1.00 0.00 H new ATOM 0 HB2 ASP A 61 4.286 -2.293 -28.264 1.00 0.00 H new ATOM 0 HB3 ASP A 61 3.759 -3.653 -27.292 1.00 0.00 H new ATOM 954 N LEU A 62 1.907 -3.054 -25.320 1.00 0.00 N ATOM 955 CA LEU A 62 1.170 -3.786 -24.308 1.00 0.00 C ATOM 956 C LEU A 62 1.022 -5.229 -24.754 1.00 0.00 C ATOM 957 O LEU A 62 1.643 -6.128 -24.191 1.00 0.00 O ATOM 958 CB LEU A 62 -0.207 -3.137 -24.097 1.00 0.00 C ATOM 959 CG LEU A 62 -1.067 -3.977 -23.142 1.00 0.00 C ATOM 960 CD1 LEU A 62 -0.215 -4.509 -21.987 1.00 0.00 C ATOM 961 CD2 LEU A 62 -2.186 -3.099 -22.579 1.00 0.00 C ATOM 0 H LEU A 62 1.447 -3.022 -26.230 1.00 0.00 H new ATOM 0 HA LEU A 62 1.708 -3.760 -23.361 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -0.082 -2.133 -23.692 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -0.716 -3.034 -25.055 1.00 0.00 H new ATOM 0 HG LEU A 62 -1.487 -4.821 -23.688 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -0.838 -5.103 -21.318 1.00 0.00 H new ATOM 0 HD12 LEU A 62 0.587 -5.132 -22.383 1.00 0.00 H new ATOM 0 HD13 LEU A 62 0.214 -3.672 -21.436 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -2.803 -3.687 -21.899 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -1.752 -2.258 -22.039 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -2.802 -2.726 -23.397 1.00 0.00 H new ATOM 973 N ASP A 63 0.217 -5.444 -25.782 1.00 0.00 N ATOM 974 CA ASP A 63 0.012 -6.784 -26.313 1.00 0.00 C ATOM 975 C ASP A 63 -0.873 -6.724 -27.547 1.00 0.00 C ATOM 976 O ASP A 63 -0.526 -7.343 -28.532 1.00 0.00 O ATOM 977 CB ASP A 63 -0.632 -7.689 -25.263 1.00 0.00 C ATOM 978 CG ASP A 63 0.114 -9.014 -25.200 1.00 0.00 C ATOM 979 OD1 ASP A 63 1.301 -8.996 -24.927 1.00 0.00 O ATOM 980 OD2 ASP A 63 -0.512 -10.032 -25.431 1.00 0.00 O ATOM 0 H ASP A 63 -0.304 -4.712 -26.265 1.00 0.00 H new ATOM 0 HA ASP A 63 0.983 -7.198 -26.583 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -0.611 -7.202 -24.288 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -1.679 -7.862 -25.511 1.00 0.00 H new TER 985 ASP A 63