USER MOD reduce.3.24.130724 H: found=0, std=0, add=487, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 484 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 19 TYR OH : rot 175:sc= -0.0653! USER MOD Set 1.2: A 23 GLN : amide:sc= -3.85! C(o=-3.9!,f=-4.9!) USER MOD Single : A 1 MET CE :methyl -166:sc= -0.478 (180deg=-0.773) USER MOD Single : A 1 MET N :NH3+ 147:sc= 0.519 (180deg=-2.65!) USER MOD Single : A 3 MET CE :methyl 172:sc= -0.411 (180deg=-0.644) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.154 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= -0.106 K(o=-0.11,f=-0.63) USER MOD Single : A 14 GLN : amide:sc= -4.93! K(o=-4.9!,f=-0.4) USER MOD Single : A 20 MET CE :methyl 160:sc= -13.6! (180deg=-15.2!) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 57:sc= 0.465! USER MOD Single : A 30 GLN : amide:sc= -0.353 X(o=-0.35,f=-0.18) USER MOD Single : A 31 GLN : amide:sc= -0.113 X(o=-0.11,f=0) USER MOD Single : A 32 HIS : no HE2:sc= -0.583! C(o=-0.58!,f=-9.7!) USER MOD Single : A 33 ASN : amide:sc= -0.113 K(o=-0.11,f=-2.1!) USER MOD Single : A 34 GLN : amide:sc= 0.821 K(o=0.82,f=-0.9) USER MOD Single : A 35 SER OG : rot 90:sc= -0.976 USER MOD Single : A 43 SER OG : rot 124:sc= 1.35 USER MOD Single : A 44 GLN : amide:sc= -5.21! C(o=-5.2!,f=-6.3!) USER MOD Single : A 58 ASN : amide:sc= -1.93 X(o=-1.9,f=-2.1) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -0.052 1.541 -2.782 1.00 0.00 N ATOM 2 CA MET A 1 1.299 1.386 -3.385 1.00 0.00 C ATOM 3 C MET A 1 1.649 -0.092 -3.405 1.00 0.00 C ATOM 4 O MET A 1 1.368 -0.820 -2.449 1.00 0.00 O ATOM 5 CB MET A 1 2.330 2.162 -2.561 1.00 0.00 C ATOM 6 CG MET A 1 2.295 3.640 -2.962 1.00 0.00 C ATOM 7 SD MET A 1 2.402 3.782 -4.765 1.00 0.00 S ATOM 8 CE MET A 1 4.091 3.165 -4.953 1.00 0.00 C ATOM 0 H1 MET A 1 -0.097 2.438 -2.257 1.00 0.00 H new ATOM 0 H2 MET A 1 -0.770 1.544 -3.535 1.00 0.00 H new ATOM 0 H3 MET A 1 -0.235 0.750 -2.132 1.00 0.00 H new ATOM 0 HA MET A 1 1.304 1.781 -4.401 1.00 0.00 H new ATOM 0 HB2 MET A 1 2.115 2.057 -1.498 1.00 0.00 H new ATOM 0 HB3 MET A 1 3.327 1.753 -2.726 1.00 0.00 H new ATOM 0 HG2 MET A 1 1.375 4.103 -2.604 1.00 0.00 H new ATOM 0 HG3 MET A 1 3.123 4.174 -2.495 1.00 0.00 H new ATOM 0 HE1 MET A 1 4.454 3.397 -5.954 1.00 0.00 H new ATOM 0 HE2 MET A 1 4.736 3.640 -4.214 1.00 0.00 H new ATOM 0 HE3 MET A 1 4.103 2.085 -4.804 1.00 0.00 H new ATOM 18 N LEU A 2 2.239 -0.543 -4.504 1.00 0.00 N ATOM 19 CA LEU A 2 2.591 -1.947 -4.640 1.00 0.00 C ATOM 20 C LEU A 2 4.019 -2.130 -5.098 1.00 0.00 C ATOM 21 O LEU A 2 4.559 -1.289 -5.815 1.00 0.00 O ATOM 22 CB LEU A 2 1.695 -2.581 -5.686 1.00 0.00 C ATOM 23 CG LEU A 2 1.523 -4.051 -5.384 1.00 0.00 C ATOM 24 CD1 LEU A 2 0.209 -4.241 -4.644 1.00 0.00 C ATOM 25 CD2 LEU A 2 1.510 -4.800 -6.709 1.00 0.00 C ATOM 0 H LEU A 2 2.481 0.038 -5.307 1.00 0.00 H new ATOM 0 HA LEU A 2 2.469 -2.411 -3.661 1.00 0.00 H new ATOM 0 HB2 LEU A 2 0.724 -2.086 -5.696 1.00 0.00 H new ATOM 0 HB3 LEU A 2 2.129 -2.452 -6.677 1.00 0.00 H new ATOM 0 HG LEU A 2 2.333 -4.431 -4.761 1.00 0.00 H new ATOM 0 HD11 LEU A 2 0.068 -5.298 -4.418 1.00 0.00 H new ATOM 0 HD12 LEU A 2 0.229 -3.671 -3.715 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -0.614 -3.891 -5.268 1.00 0.00 H new ATOM 0 HD21 LEU A 2 1.387 -5.867 -6.523 1.00 0.00 H new ATOM 0 HD22 LEU A 2 0.683 -4.441 -7.322 1.00 0.00 H new ATOM 0 HD23 LEU A 2 2.451 -4.629 -7.233 1.00 0.00 H new ATOM 37 N MET A 3 4.600 -3.263 -4.736 1.00 0.00 N ATOM 38 CA MET A 3 5.943 -3.584 -5.169 1.00 0.00 C ATOM 39 C MET A 3 5.837 -4.485 -6.387 1.00 0.00 C ATOM 40 O MET A 3 5.192 -5.531 -6.334 1.00 0.00 O ATOM 41 CB MET A 3 6.717 -4.282 -4.050 1.00 0.00 C ATOM 42 CG MET A 3 8.220 -4.127 -4.286 1.00 0.00 C ATOM 43 SD MET A 3 8.742 -5.249 -5.609 1.00 0.00 S ATOM 44 CE MET A 3 10.351 -4.488 -5.935 1.00 0.00 C ATOM 0 H MET A 3 4.162 -3.970 -4.146 1.00 0.00 H new ATOM 0 HA MET A 3 6.484 -2.672 -5.421 1.00 0.00 H new ATOM 0 HB2 MET A 3 6.445 -3.854 -3.085 1.00 0.00 H new ATOM 0 HB3 MET A 3 6.452 -5.339 -4.016 1.00 0.00 H new ATOM 0 HG2 MET A 3 8.452 -3.097 -4.555 1.00 0.00 H new ATOM 0 HG3 MET A 3 8.768 -4.348 -3.370 1.00 0.00 H new ATOM 0 HE1 MET A 3 10.914 -5.111 -6.629 1.00 0.00 H new ATOM 0 HE2 MET A 3 10.204 -3.500 -6.371 1.00 0.00 H new ATOM 0 HE3 MET A 3 10.905 -4.394 -5.001 1.00 0.00 H new ATOM 54 N ILE A 4 6.425 -4.056 -7.493 1.00 0.00 N ATOM 55 CA ILE A 4 6.340 -4.821 -8.728 1.00 0.00 C ATOM 56 C ILE A 4 7.631 -5.546 -9.033 1.00 0.00 C ATOM 57 O ILE A 4 7.650 -6.769 -9.186 1.00 0.00 O ATOM 58 CB ILE A 4 5.989 -3.872 -9.878 1.00 0.00 C ATOM 59 CG1 ILE A 4 4.491 -3.586 -9.816 1.00 0.00 C ATOM 60 CG2 ILE A 4 6.350 -4.496 -11.228 1.00 0.00 C ATOM 61 CD1 ILE A 4 3.683 -4.850 -10.123 1.00 0.00 C ATOM 0 H ILE A 4 6.961 -3.191 -7.562 1.00 0.00 H new ATOM 0 HA ILE A 4 5.564 -5.577 -8.610 1.00 0.00 H new ATOM 0 HB ILE A 4 6.558 -2.947 -9.778 1.00 0.00 H new ATOM 0 HG12 ILE A 4 4.228 -3.212 -8.826 1.00 0.00 H new ATOM 0 HG13 ILE A 4 4.236 -2.803 -10.530 1.00 0.00 H new ATOM 0 HG21 ILE A 4 6.092 -3.804 -12.029 1.00 0.00 H new ATOM 0 HG22 ILE A 4 7.420 -4.704 -11.258 1.00 0.00 H new ATOM 0 HG23 ILE A 4 5.796 -5.426 -11.359 1.00 0.00 H new ATOM 0 HD11 ILE A 4 2.618 -4.622 -10.073 1.00 0.00 H new ATOM 0 HD12 ILE A 4 3.931 -5.207 -11.123 1.00 0.00 H new ATOM 0 HD13 ILE A 4 3.924 -5.622 -9.392 1.00 0.00 H new ATOM 73 N THR A 5 8.697 -4.793 -9.150 1.00 0.00 N ATOM 74 CA THR A 5 9.973 -5.374 -9.474 1.00 0.00 C ATOM 75 C THR A 5 11.052 -4.348 -9.269 1.00 0.00 C ATOM 76 O THR A 5 10.810 -3.258 -8.759 1.00 0.00 O ATOM 77 CB THR A 5 9.973 -5.838 -10.948 1.00 0.00 C ATOM 78 OG1 THR A 5 10.942 -6.860 -11.119 1.00 0.00 O ATOM 79 CG2 THR A 5 10.307 -4.663 -11.877 1.00 0.00 C ATOM 0 H THR A 5 8.705 -3.781 -9.026 1.00 0.00 H new ATOM 0 HA THR A 5 10.157 -6.232 -8.828 1.00 0.00 H new ATOM 0 HB THR A 5 8.983 -6.218 -11.199 1.00 0.00 H new ATOM 0 HG1 THR A 5 10.943 -7.157 -12.053 1.00 0.00 H new ATOM 0 HG21 THR A 5 10.303 -5.005 -12.912 1.00 0.00 H new ATOM 0 HG22 THR A 5 9.562 -3.877 -11.752 1.00 0.00 H new ATOM 0 HG23 THR A 5 11.293 -4.271 -11.628 1.00 0.00 H new ATOM 87 N SER A 6 12.223 -4.687 -9.726 1.00 0.00 N ATOM 88 CA SER A 6 13.334 -3.788 -9.662 1.00 0.00 C ATOM 89 C SER A 6 13.991 -3.800 -11.016 1.00 0.00 C ATOM 90 O SER A 6 14.011 -4.829 -11.693 1.00 0.00 O ATOM 91 CB SER A 6 14.293 -4.185 -8.562 1.00 0.00 C ATOM 92 OG SER A 6 14.291 -5.603 -8.405 1.00 0.00 O ATOM 0 H SER A 6 12.432 -5.590 -10.151 1.00 0.00 H new ATOM 0 HA SER A 6 13.004 -2.778 -9.418 1.00 0.00 H new ATOM 0 HB2 SER A 6 15.298 -3.838 -8.801 1.00 0.00 H new ATOM 0 HB3 SER A 6 14.005 -3.706 -7.626 1.00 0.00 H new ATOM 0 HG SER A 6 14.915 -5.854 -7.692 1.00 0.00 H new ATOM 98 N PHE A 7 14.450 -2.652 -11.439 1.00 0.00 N ATOM 99 CA PHE A 7 15.020 -2.531 -12.763 1.00 0.00 C ATOM 100 C PHE A 7 16.533 -2.431 -12.710 1.00 0.00 C ATOM 101 O PHE A 7 17.088 -1.773 -11.830 1.00 0.00 O ATOM 102 CB PHE A 7 14.441 -1.278 -13.399 1.00 0.00 C ATOM 103 CG PHE A 7 13.100 -1.582 -14.038 1.00 0.00 C ATOM 104 CD1 PHE A 7 12.203 -2.511 -13.477 1.00 0.00 C ATOM 105 CD2 PHE A 7 12.749 -0.923 -15.203 1.00 0.00 C ATOM 106 CE1 PHE A 7 10.975 -2.764 -14.105 1.00 0.00 C ATOM 107 CE2 PHE A 7 11.533 -1.177 -15.812 1.00 0.00 C ATOM 108 CZ PHE A 7 10.646 -2.094 -15.272 1.00 0.00 C ATOM 0 H PHE A 7 14.443 -1.790 -10.894 1.00 0.00 H new ATOM 0 HA PHE A 7 14.776 -3.418 -13.348 1.00 0.00 H new ATOM 0 HB2 PHE A 7 14.324 -0.500 -12.644 1.00 0.00 H new ATOM 0 HB3 PHE A 7 15.130 -0.892 -14.150 1.00 0.00 H new ATOM 0 HD1 PHE A 7 12.460 -3.028 -12.564 1.00 0.00 H new ATOM 0 HD2 PHE A 7 13.428 -0.206 -15.640 1.00 0.00 H new ATOM 0 HE1 PHE A 7 10.287 -3.480 -13.680 1.00 0.00 H new ATOM 0 HE2 PHE A 7 11.272 -0.654 -16.720 1.00 0.00 H new ATOM 0 HZ PHE A 7 9.701 -2.286 -15.759 1.00 0.00 H new ATOM 118 N ALA A 8 17.197 -3.076 -13.668 1.00 0.00 N ATOM 119 CA ALA A 8 18.656 -3.046 -13.740 1.00 0.00 C ATOM 120 C ALA A 8 19.130 -1.606 -13.807 1.00 0.00 C ATOM 121 O ALA A 8 20.296 -1.304 -13.543 1.00 0.00 O ATOM 122 CB ALA A 8 19.136 -3.785 -14.992 1.00 0.00 C ATOM 0 H ALA A 8 16.749 -3.624 -14.403 1.00 0.00 H new ATOM 0 HA ALA A 8 19.063 -3.532 -12.853 1.00 0.00 H new ATOM 0 HB1 ALA A 8 20.225 -3.757 -15.036 1.00 0.00 H new ATOM 0 HB2 ALA A 8 18.801 -4.822 -14.953 1.00 0.00 H new ATOM 0 HB3 ALA A 8 18.724 -3.303 -15.879 1.00 0.00 H new ATOM 128 N ASN A 9 18.209 -0.727 -14.167 1.00 0.00 N ATOM 129 CA ASN A 9 18.515 0.686 -14.278 1.00 0.00 C ATOM 130 C ASN A 9 17.363 1.527 -13.759 1.00 0.00 C ATOM 131 O ASN A 9 16.237 1.052 -13.657 1.00 0.00 O ATOM 132 CB ASN A 9 18.788 1.057 -15.736 1.00 0.00 C ATOM 133 CG ASN A 9 20.262 0.888 -16.061 1.00 0.00 C ATOM 134 OD1 ASN A 9 21.122 1.352 -15.315 1.00 0.00 O ATOM 135 ND2 ASN A 9 20.607 0.249 -17.142 1.00 0.00 N ATOM 0 H ASN A 9 17.243 -0.969 -14.387 1.00 0.00 H new ATOM 0 HA ASN A 9 19.403 0.885 -13.678 1.00 0.00 H new ATOM 0 HB2 ASN A 9 18.190 0.428 -16.395 1.00 0.00 H new ATOM 0 HB3 ASN A 9 18.485 2.088 -15.918 1.00 0.00 H new ATOM 0 HD21 ASN A 9 21.594 0.132 -17.372 1.00 0.00 H new ATOM 0 HD22 ASN A 9 19.890 -0.135 -17.758 1.00 0.00 H new ATOM 142 N PRO A 10 17.619 2.764 -13.458 1.00 0.00 N ATOM 143 CA PRO A 10 16.579 3.709 -12.978 1.00 0.00 C ATOM 144 C PRO A 10 15.856 4.330 -14.160 1.00 0.00 C ATOM 145 O PRO A 10 14.630 4.382 -14.192 1.00 0.00 O ATOM 146 CB PRO A 10 17.385 4.742 -12.218 1.00 0.00 C ATOM 147 CG PRO A 10 18.677 4.804 -12.957 1.00 0.00 C ATOM 148 CD PRO A 10 18.935 3.410 -13.531 1.00 0.00 C ATOM 0 HA PRO A 10 15.806 3.245 -12.365 1.00 0.00 H new ATOM 0 HB2 PRO A 10 16.884 5.710 -12.207 1.00 0.00 H new ATOM 0 HB3 PRO A 10 17.533 4.448 -11.179 1.00 0.00 H new ATOM 0 HG2 PRO A 10 18.629 5.546 -13.754 1.00 0.00 H new ATOM 0 HG3 PRO A 10 19.487 5.102 -12.292 1.00 0.00 H new ATOM 0 HD2 PRO A 10 19.302 3.459 -14.556 1.00 0.00 H new ATOM 0 HD3 PRO A 10 19.682 2.868 -12.950 1.00 0.00 H new ATOM 156 N ARG A 11 16.622 4.763 -15.163 1.00 0.00 N ATOM 157 CA ARG A 11 16.015 5.321 -16.366 1.00 0.00 C ATOM 158 C ARG A 11 15.106 4.251 -16.931 1.00 0.00 C ATOM 159 O ARG A 11 13.923 4.474 -17.179 1.00 0.00 O ATOM 160 CB ARG A 11 17.076 5.684 -17.408 1.00 0.00 C ATOM 161 CG ARG A 11 18.221 6.473 -16.769 1.00 0.00 C ATOM 162 CD ARG A 11 19.481 6.255 -17.606 1.00 0.00 C ATOM 163 NE ARG A 11 20.158 7.523 -17.884 1.00 0.00 N ATOM 164 CZ ARG A 11 19.591 8.459 -18.649 1.00 0.00 C ATOM 165 NH1 ARG A 11 18.389 8.266 -19.124 1.00 0.00 N ATOM 166 NH2 ARG A 11 20.238 9.566 -18.923 1.00 0.00 N ATOM 0 H ARG A 11 17.642 4.738 -15.166 1.00 0.00 H new ATOM 0 HA ARG A 11 15.471 6.233 -16.121 1.00 0.00 H new ATOM 0 HB2 ARG A 11 17.467 4.776 -17.867 1.00 0.00 H new ATOM 0 HB3 ARG A 11 16.622 6.274 -18.204 1.00 0.00 H new ATOM 0 HG2 ARG A 11 17.973 7.534 -16.725 1.00 0.00 H new ATOM 0 HG3 ARG A 11 18.384 6.141 -15.744 1.00 0.00 H new ATOM 0 HD2 ARG A 11 20.160 5.585 -17.078 1.00 0.00 H new ATOM 0 HD3 ARG A 11 19.217 5.767 -18.544 1.00 0.00 H new ATOM 0 HE ARG A 11 21.081 7.695 -17.485 1.00 0.00 H new ATOM 0 HH11 ARG A 11 17.888 7.403 -18.910 1.00 0.00 H new ATOM 0 HH12 ARG A 11 17.951 8.978 -19.709 1.00 0.00 H new ATOM 0 HH21 ARG A 11 21.176 9.714 -18.552 1.00 0.00 H new ATOM 0 HH22 ARG A 11 19.803 10.280 -19.508 1.00 0.00 H new ATOM 180 N VAL A 12 15.686 3.066 -17.078 1.00 0.00 N ATOM 181 CA VAL A 12 14.966 1.905 -17.556 1.00 0.00 C ATOM 182 C VAL A 12 13.714 1.726 -16.696 1.00 0.00 C ATOM 183 O VAL A 12 12.657 1.306 -17.170 1.00 0.00 O ATOM 184 CB VAL A 12 15.919 0.692 -17.472 1.00 0.00 C ATOM 185 CG1 VAL A 12 15.751 -0.066 -16.158 1.00 0.00 C ATOM 186 CG2 VAL A 12 15.678 -0.265 -18.629 1.00 0.00 C ATOM 0 H VAL A 12 16.668 2.889 -16.868 1.00 0.00 H new ATOM 0 HA VAL A 12 14.643 2.014 -18.591 1.00 0.00 H new ATOM 0 HB VAL A 12 16.935 1.083 -17.524 1.00 0.00 H new ATOM 0 HG11 VAL A 12 16.438 -0.912 -16.136 1.00 0.00 H new ATOM 0 HG12 VAL A 12 15.969 0.600 -15.323 1.00 0.00 H new ATOM 0 HG13 VAL A 12 14.726 -0.428 -16.075 1.00 0.00 H new ATOM 0 HG21 VAL A 12 16.360 -1.111 -18.549 1.00 0.00 H new ATOM 0 HG22 VAL A 12 14.649 -0.624 -18.596 1.00 0.00 H new ATOM 0 HG23 VAL A 12 15.852 0.253 -19.572 1.00 0.00 H new ATOM 196 N ALA A 13 13.855 2.089 -15.423 1.00 0.00 N ATOM 197 CA ALA A 13 12.764 2.019 -14.460 1.00 0.00 C ATOM 198 C ALA A 13 11.766 3.119 -14.752 1.00 0.00 C ATOM 199 O ALA A 13 10.609 2.859 -15.077 1.00 0.00 O ATOM 200 CB ALA A 13 13.329 2.226 -13.056 1.00 0.00 C ATOM 0 H ALA A 13 14.730 2.440 -15.032 1.00 0.00 H new ATOM 0 HA ALA A 13 12.274 1.048 -14.530 1.00 0.00 H new ATOM 0 HB1 ALA A 13 12.520 2.175 -12.327 1.00 0.00 H new ATOM 0 HB2 ALA A 13 14.061 1.448 -12.840 1.00 0.00 H new ATOM 0 HB3 ALA A 13 13.810 3.203 -12.998 1.00 0.00 H new ATOM 206 N GLN A 14 12.237 4.354 -14.640 1.00 0.00 N ATOM 207 CA GLN A 14 11.395 5.509 -14.890 1.00 0.00 C ATOM 208 C GLN A 14 10.744 5.399 -16.262 1.00 0.00 C ATOM 209 O GLN A 14 9.579 5.746 -16.432 1.00 0.00 O ATOM 210 CB GLN A 14 12.226 6.784 -14.800 1.00 0.00 C ATOM 211 CG GLN A 14 12.860 6.890 -13.408 1.00 0.00 C ATOM 212 CD GLN A 14 14.116 7.743 -13.479 1.00 0.00 C ATOM 213 OE1 GLN A 14 14.096 8.915 -13.108 1.00 0.00 O ATOM 214 NE2 GLN A 14 15.213 7.224 -13.942 1.00 0.00 N ATOM 0 H GLN A 14 13.197 4.578 -14.378 1.00 0.00 H new ATOM 0 HA GLN A 14 10.609 5.545 -14.136 1.00 0.00 H new ATOM 0 HB2 GLN A 14 13.003 6.778 -15.565 1.00 0.00 H new ATOM 0 HB3 GLN A 14 11.597 7.654 -14.991 1.00 0.00 H new ATOM 0 HG2 GLN A 14 12.150 7.329 -12.707 1.00 0.00 H new ATOM 0 HG3 GLN A 14 13.105 5.896 -13.033 1.00 0.00 H new ATOM 0 HE21 GLN A 14 15.227 6.251 -14.249 1.00 0.00 H new ATOM 0 HE22 GLN A 14 16.060 7.789 -13.998 1.00 0.00 H new ATOM 223 N ALA A 15 11.492 4.901 -17.236 1.00 0.00 N ATOM 224 CA ALA A 15 10.954 4.738 -18.579 1.00 0.00 C ATOM 225 C ALA A 15 9.737 3.819 -18.543 1.00 0.00 C ATOM 226 O ALA A 15 8.664 4.169 -19.028 1.00 0.00 O ATOM 227 CB ALA A 15 12.011 4.137 -19.508 1.00 0.00 C ATOM 0 H ALA A 15 12.462 4.606 -17.124 1.00 0.00 H new ATOM 0 HA ALA A 15 10.663 5.719 -18.955 1.00 0.00 H new ATOM 0 HB1 ALA A 15 11.593 4.021 -20.508 1.00 0.00 H new ATOM 0 HB2 ALA A 15 12.876 4.798 -19.550 1.00 0.00 H new ATOM 0 HB3 ALA A 15 12.317 3.162 -19.128 1.00 0.00 H new ATOM 233 N PHE A 16 9.921 2.643 -17.948 1.00 0.00 N ATOM 234 CA PHE A 16 8.845 1.660 -17.829 1.00 0.00 C ATOM 235 C PHE A 16 7.686 2.238 -17.075 1.00 0.00 C ATOM 236 O PHE A 16 6.580 2.306 -17.583 1.00 0.00 O ATOM 237 CB PHE A 16 9.341 0.443 -17.077 1.00 0.00 C ATOM 238 CG PHE A 16 8.225 -0.538 -16.793 1.00 0.00 C ATOM 239 CD1 PHE A 16 7.606 -1.225 -17.842 1.00 0.00 C ATOM 240 CD2 PHE A 16 7.885 -0.828 -15.466 1.00 0.00 C ATOM 241 CE1 PHE A 16 6.651 -2.212 -17.563 1.00 0.00 C ATOM 242 CE2 PHE A 16 6.921 -1.802 -15.192 1.00 0.00 C ATOM 243 CZ PHE A 16 6.310 -2.498 -16.239 1.00 0.00 C ATOM 0 H PHE A 16 10.807 2.346 -17.539 1.00 0.00 H new ATOM 0 HA PHE A 16 8.528 1.382 -18.834 1.00 0.00 H new ATOM 0 HB2 PHE A 16 10.119 -0.051 -17.659 1.00 0.00 H new ATOM 0 HB3 PHE A 16 9.796 0.757 -16.138 1.00 0.00 H new ATOM 0 HD1 PHE A 16 7.863 -0.995 -18.865 1.00 0.00 H new ATOM 0 HD2 PHE A 16 8.367 -0.300 -14.656 1.00 0.00 H new ATOM 0 HE1 PHE A 16 6.179 -2.751 -18.371 1.00 0.00 H new ATOM 0 HE2 PHE A 16 6.648 -2.017 -14.170 1.00 0.00 H new ATOM 0 HZ PHE A 16 5.573 -3.258 -16.024 1.00 0.00 H new ATOM 253 N VAL A 17 7.944 2.655 -15.851 1.00 0.00 N ATOM 254 CA VAL A 17 6.892 3.227 -15.048 1.00 0.00 C ATOM 255 C VAL A 17 6.283 4.392 -15.800 1.00 0.00 C ATOM 256 O VAL A 17 5.067 4.531 -15.847 1.00 0.00 O ATOM 257 CB VAL A 17 7.435 3.659 -13.694 1.00 0.00 C ATOM 258 CG1 VAL A 17 8.218 2.488 -13.091 1.00 0.00 C ATOM 259 CG2 VAL A 17 8.355 4.855 -13.884 1.00 0.00 C ATOM 0 H VAL A 17 8.858 2.608 -15.400 1.00 0.00 H new ATOM 0 HA VAL A 17 6.117 2.483 -14.863 1.00 0.00 H new ATOM 0 HB VAL A 17 6.620 3.940 -13.027 1.00 0.00 H new ATOM 0 HG11 VAL A 17 8.616 2.779 -12.119 1.00 0.00 H new ATOM 0 HG12 VAL A 17 7.555 1.631 -12.971 1.00 0.00 H new ATOM 0 HG13 VAL A 17 9.041 2.220 -13.754 1.00 0.00 H new ATOM 0 HG21 VAL A 17 8.747 5.169 -12.917 1.00 0.00 H new ATOM 0 HG22 VAL A 17 9.182 4.578 -14.538 1.00 0.00 H new ATOM 0 HG23 VAL A 17 7.796 5.676 -14.333 1.00 0.00 H new ATOM 269 N ASP A 18 7.128 5.203 -16.435 1.00 0.00 N ATOM 270 CA ASP A 18 6.617 6.310 -17.223 1.00 0.00 C ATOM 271 C ASP A 18 5.769 5.716 -18.329 1.00 0.00 C ATOM 272 O ASP A 18 4.683 6.201 -18.641 1.00 0.00 O ATOM 273 CB ASP A 18 7.748 7.141 -17.833 1.00 0.00 C ATOM 274 CG ASP A 18 7.212 7.983 -18.984 1.00 0.00 C ATOM 275 OD1 ASP A 18 6.337 8.795 -18.742 1.00 0.00 O ATOM 276 OD2 ASP A 18 7.680 7.804 -20.094 1.00 0.00 O ATOM 0 H ASP A 18 8.144 5.114 -16.418 1.00 0.00 H new ATOM 0 HA ASP A 18 6.038 6.977 -16.584 1.00 0.00 H new ATOM 0 HB2 ASP A 18 8.187 7.787 -17.073 1.00 0.00 H new ATOM 0 HB3 ASP A 18 8.541 6.484 -18.190 1.00 0.00 H new ATOM 281 N TYR A 19 6.276 4.624 -18.887 1.00 0.00 N ATOM 282 CA TYR A 19 5.575 3.903 -19.927 1.00 0.00 C ATOM 283 C TYR A 19 4.280 3.352 -19.334 1.00 0.00 C ATOM 284 O TYR A 19 3.187 3.678 -19.785 1.00 0.00 O ATOM 285 CB TYR A 19 6.458 2.766 -20.446 1.00 0.00 C ATOM 286 CG TYR A 19 5.600 1.577 -20.772 1.00 0.00 C ATOM 287 CD1 TYR A 19 4.818 1.601 -21.923 1.00 0.00 C ATOM 288 CD2 TYR A 19 5.576 0.464 -19.923 1.00 0.00 C ATOM 289 CE1 TYR A 19 4.019 0.510 -22.246 1.00 0.00 C ATOM 290 CE2 TYR A 19 4.767 -0.628 -20.241 1.00 0.00 C ATOM 291 CZ TYR A 19 3.991 -0.605 -21.403 1.00 0.00 C ATOM 292 OH TYR A 19 3.216 -1.692 -21.734 1.00 0.00 O ATOM 0 H TYR A 19 7.177 4.221 -18.630 1.00 0.00 H new ATOM 0 HA TYR A 19 5.342 4.562 -20.763 1.00 0.00 H new ATOM 0 HB2 TYR A 19 7.003 3.090 -21.333 1.00 0.00 H new ATOM 0 HB3 TYR A 19 7.202 2.497 -19.696 1.00 0.00 H new ATOM 0 HD1 TYR A 19 4.832 2.468 -22.566 1.00 0.00 H new ATOM 0 HD2 TYR A 19 6.180 0.450 -19.028 1.00 0.00 H new ATOM 0 HE1 TYR A 19 3.422 0.524 -23.146 1.00 0.00 H new ATOM 0 HE2 TYR A 19 4.741 -1.489 -19.590 1.00 0.00 H new ATOM 0 HH TYR A 19 3.369 -2.412 -21.087 1.00 0.00 H new ATOM 302 N MET A 20 4.415 2.560 -18.278 1.00 0.00 N ATOM 303 CA MET A 20 3.263 2.019 -17.587 1.00 0.00 C ATOM 304 C MET A 20 2.338 3.177 -17.271 1.00 0.00 C ATOM 305 O MET A 20 1.130 3.126 -17.503 1.00 0.00 O ATOM 306 CB MET A 20 3.710 1.331 -16.303 1.00 0.00 C ATOM 307 CG MET A 20 4.599 0.135 -16.661 1.00 0.00 C ATOM 308 SD MET A 20 3.973 -1.358 -15.850 1.00 0.00 S ATOM 309 CE MET A 20 2.289 -1.283 -16.479 1.00 0.00 C ATOM 0 H MET A 20 5.314 2.281 -17.885 1.00 0.00 H new ATOM 0 HA MET A 20 2.749 1.282 -18.204 1.00 0.00 H new ATOM 0 HB2 MET A 20 4.257 2.031 -15.672 1.00 0.00 H new ATOM 0 HB3 MET A 20 2.843 0.998 -15.733 1.00 0.00 H new ATOM 0 HG2 MET A 20 4.616 -0.007 -17.742 1.00 0.00 H new ATOM 0 HG3 MET A 20 5.626 0.327 -16.349 1.00 0.00 H new ATOM 0 HE1 MET A 20 1.828 -2.268 -16.403 1.00 0.00 H new ATOM 0 HE2 MET A 20 1.713 -0.567 -15.893 1.00 0.00 H new ATOM 0 HE3 MET A 20 2.304 -0.969 -17.523 1.00 0.00 H new ATOM 319 N ALA A 21 2.944 4.248 -16.779 1.00 0.00 N ATOM 320 CA ALA A 21 2.216 5.458 -16.462 1.00 0.00 C ATOM 321 C ALA A 21 1.582 5.993 -17.735 1.00 0.00 C ATOM 322 O ALA A 21 0.476 6.533 -17.715 1.00 0.00 O ATOM 323 CB ALA A 21 3.176 6.484 -15.865 1.00 0.00 C ATOM 0 H ALA A 21 3.945 4.299 -16.591 1.00 0.00 H new ATOM 0 HA ALA A 21 1.433 5.252 -15.732 1.00 0.00 H new ATOM 0 HB1 ALA A 21 2.630 7.397 -15.625 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.623 6.079 -14.957 1.00 0.00 H new ATOM 0 HB3 ALA A 21 3.962 6.710 -16.586 1.00 0.00 H new ATOM 329 N THR A 22 2.264 5.777 -18.858 1.00 0.00 N ATOM 330 CA THR A 22 1.745 6.176 -20.141 1.00 0.00 C ATOM 331 C THR A 22 0.511 5.326 -20.386 1.00 0.00 C ATOM 332 O THR A 22 -0.481 5.778 -20.961 1.00 0.00 O ATOM 333 CB THR A 22 2.831 5.946 -21.203 1.00 0.00 C ATOM 334 OG1 THR A 22 3.065 7.153 -21.919 1.00 0.00 O ATOM 335 CG2 THR A 22 2.418 4.842 -22.175 1.00 0.00 C ATOM 0 H THR A 22 3.178 5.326 -18.893 1.00 0.00 H new ATOM 0 HA THR A 22 1.473 7.231 -20.182 1.00 0.00 H new ATOM 0 HB THR A 22 3.746 5.636 -20.698 1.00 0.00 H new ATOM 0 HG1 THR A 22 3.759 7.003 -22.594 1.00 0.00 H new ATOM 0 HG21 THR A 22 3.203 4.698 -22.917 1.00 0.00 H new ATOM 0 HG22 THR A 22 2.263 3.913 -21.626 1.00 0.00 H new ATOM 0 HG23 THR A 22 1.493 5.126 -22.676 1.00 0.00 H new ATOM 343 N GLN A 23 0.579 4.101 -19.874 1.00 0.00 N ATOM 344 CA GLN A 23 -0.530 3.170 -19.955 1.00 0.00 C ATOM 345 C GLN A 23 -1.561 3.571 -18.922 1.00 0.00 C ATOM 346 O GLN A 23 -2.605 2.937 -18.770 1.00 0.00 O ATOM 347 CB GLN A 23 -0.060 1.757 -19.643 1.00 0.00 C ATOM 348 CG GLN A 23 -0.638 0.778 -20.670 1.00 0.00 C ATOM 349 CD GLN A 23 0.487 0.150 -21.474 1.00 0.00 C ATOM 350 OE1 GLN A 23 0.716 0.528 -22.624 1.00 0.00 O ATOM 351 NE2 GLN A 23 1.204 -0.789 -20.938 1.00 0.00 N ATOM 0 H GLN A 23 1.401 3.732 -19.395 1.00 0.00 H new ATOM 0 HA GLN A 23 -0.949 3.193 -20.961 1.00 0.00 H new ATOM 0 HB2 GLN A 23 1.029 1.714 -19.660 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -0.375 1.473 -18.639 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -1.212 0.002 -20.163 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -1.326 1.299 -21.336 1.00 0.00 H new ATOM 0 HE21 GLN A 23 1.010 -1.098 -19.985 1.00 0.00 H new ATOM 0 HE22 GLN A 23 1.962 -1.218 -21.469 1.00 0.00 H new ATOM 360 N GLY A 24 -1.220 4.606 -18.173 1.00 0.00 N ATOM 361 CA GLY A 24 -2.070 5.081 -17.105 1.00 0.00 C ATOM 362 C GLY A 24 -1.778 4.280 -15.853 1.00 0.00 C ATOM 363 O GLY A 24 -2.304 4.551 -14.776 1.00 0.00 O ATOM 0 H GLY A 24 -0.355 5.133 -18.289 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -1.892 6.141 -16.924 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -3.119 4.977 -17.383 1.00 0.00 H new ATOM 367 N VAL A 25 -0.906 3.301 -16.024 1.00 0.00 N ATOM 368 CA VAL A 25 -0.477 2.435 -14.946 1.00 0.00 C ATOM 369 C VAL A 25 0.695 3.081 -14.257 1.00 0.00 C ATOM 370 O VAL A 25 1.801 3.142 -14.782 1.00 0.00 O ATOM 371 CB VAL A 25 -0.100 1.085 -15.528 1.00 0.00 C ATOM 372 CG1 VAL A 25 -0.069 0.073 -14.411 1.00 0.00 C ATOM 373 CG2 VAL A 25 -1.143 0.656 -16.577 1.00 0.00 C ATOM 0 H VAL A 25 -0.474 3.086 -16.923 1.00 0.00 H new ATOM 0 HA VAL A 25 -1.273 2.285 -14.216 1.00 0.00 H new ATOM 0 HB VAL A 25 0.877 1.150 -16.007 1.00 0.00 H new ATOM 0 HG11 VAL A 25 0.201 -0.904 -14.812 1.00 0.00 H new ATOM 0 HG12 VAL A 25 0.668 0.375 -13.667 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -1.053 0.015 -13.945 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -0.866 -0.314 -16.990 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -2.124 0.583 -16.106 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -1.179 1.395 -17.378 1.00 0.00 H new ATOM 383 N ILE A 26 0.411 3.620 -13.103 1.00 0.00 N ATOM 384 CA ILE A 26 1.402 4.346 -12.361 1.00 0.00 C ATOM 385 C ILE A 26 2.352 3.473 -11.573 1.00 0.00 C ATOM 386 O ILE A 26 2.004 2.948 -10.514 1.00 0.00 O ATOM 387 CB ILE A 26 0.725 5.293 -11.386 1.00 0.00 C ATOM 388 CG1 ILE A 26 -0.583 5.832 -11.981 1.00 0.00 C ATOM 389 CG2 ILE A 26 1.687 6.431 -11.096 1.00 0.00 C ATOM 390 CD1 ILE A 26 -1.720 4.848 -11.678 1.00 0.00 C ATOM 0 H ILE A 26 -0.504 3.569 -12.655 1.00 0.00 H new ATOM 0 HA ILE A 26 1.990 4.878 -13.109 1.00 0.00 H new ATOM 0 HB ILE A 26 0.475 4.768 -10.464 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -0.812 6.811 -11.560 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -0.479 5.965 -13.058 1.00 0.00 H new ATOM 0 HG21 ILE A 26 1.226 7.128 -10.397 1.00 0.00 H new ATOM 0 HG22 ILE A 26 2.602 6.031 -10.659 1.00 0.00 H new ATOM 0 HG23 ILE A 26 1.925 6.952 -12.024 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -2.651 5.227 -12.099 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -1.490 3.879 -12.120 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -1.828 4.738 -10.599 1.00 0.00 H new ATOM 402 N LEU A 27 3.582 3.421 -12.040 1.00 0.00 N ATOM 403 CA LEU A 27 4.622 2.728 -11.318 1.00 0.00 C ATOM 404 C LEU A 27 5.470 3.806 -10.683 1.00 0.00 C ATOM 405 O LEU A 27 5.046 4.955 -10.631 1.00 0.00 O ATOM 406 CB LEU A 27 5.500 1.871 -12.218 1.00 0.00 C ATOM 407 CG LEU A 27 4.986 0.441 -12.239 1.00 0.00 C ATOM 408 CD1 LEU A 27 4.574 0.097 -13.659 1.00 0.00 C ATOM 409 CD2 LEU A 27 6.110 -0.496 -11.788 1.00 0.00 C ATOM 0 H LEU A 27 3.883 3.850 -12.915 1.00 0.00 H new ATOM 0 HA LEU A 27 4.172 2.049 -10.594 1.00 0.00 H new ATOM 0 HB2 LEU A 27 5.506 2.279 -13.229 1.00 0.00 H new ATOM 0 HB3 LEU A 27 6.530 1.891 -11.861 1.00 0.00 H new ATOM 0 HG LEU A 27 4.132 0.332 -11.570 1.00 0.00 H new ATOM 0 HD11 LEU A 27 4.202 -0.927 -13.692 1.00 0.00 H new ATOM 0 HD12 LEU A 27 3.789 0.779 -13.985 1.00 0.00 H new ATOM 0 HD13 LEU A 27 5.435 0.192 -14.321 1.00 0.00 H new ATOM 0 HD21 LEU A 27 5.752 -1.525 -11.799 1.00 0.00 H new ATOM 0 HD22 LEU A 27 6.958 -0.399 -12.466 1.00 0.00 H new ATOM 0 HD23 LEU A 27 6.421 -0.231 -10.777 1.00 0.00 H new ATOM 421 N THR A 28 6.659 3.454 -10.249 1.00 0.00 N ATOM 422 CA THR A 28 7.561 4.417 -9.657 1.00 0.00 C ATOM 423 C THR A 28 8.774 3.684 -9.124 1.00 0.00 C ATOM 424 O THR A 28 8.697 2.501 -8.794 1.00 0.00 O ATOM 425 CB THR A 28 6.885 5.181 -8.507 1.00 0.00 C ATOM 426 OG1 THR A 28 6.042 6.198 -9.030 1.00 0.00 O ATOM 427 CG2 THR A 28 7.946 5.832 -7.615 1.00 0.00 C ATOM 0 H THR A 28 7.026 2.503 -10.295 1.00 0.00 H new ATOM 0 HA THR A 28 7.851 5.139 -10.421 1.00 0.00 H new ATOM 0 HB THR A 28 6.294 4.476 -7.922 1.00 0.00 H new ATOM 0 HG1 THR A 28 5.379 5.797 -9.630 1.00 0.00 H new ATOM 0 HG21 THR A 28 7.458 6.371 -6.803 1.00 0.00 H new ATOM 0 HG22 THR A 28 8.595 5.061 -7.200 1.00 0.00 H new ATOM 0 HG23 THR A 28 8.541 6.528 -8.206 1.00 0.00 H new ATOM 435 N ILE A 29 9.878 4.385 -9.020 1.00 0.00 N ATOM 436 CA ILE A 29 11.082 3.788 -8.499 1.00 0.00 C ATOM 437 C ILE A 29 11.136 4.050 -7.000 1.00 0.00 C ATOM 438 O ILE A 29 10.875 5.171 -6.555 1.00 0.00 O ATOM 439 CB ILE A 29 12.310 4.379 -9.203 1.00 0.00 C ATOM 440 CG1 ILE A 29 11.899 5.031 -10.533 1.00 0.00 C ATOM 441 CG2 ILE A 29 13.317 3.272 -9.496 1.00 0.00 C ATOM 442 CD1 ILE A 29 11.233 3.990 -11.452 1.00 0.00 C ATOM 0 H ILE A 29 9.967 5.365 -9.288 1.00 0.00 H new ATOM 0 HA ILE A 29 11.081 2.713 -8.680 1.00 0.00 H new ATOM 0 HB ILE A 29 12.755 5.129 -8.550 1.00 0.00 H new ATOM 0 HG12 ILE A 29 11.210 5.855 -10.345 1.00 0.00 H new ATOM 0 HG13 ILE A 29 12.775 5.454 -11.025 1.00 0.00 H new ATOM 0 HG21 ILE A 29 14.188 3.695 -9.996 1.00 0.00 H new ATOM 0 HG22 ILE A 29 13.627 2.805 -8.561 1.00 0.00 H new ATOM 0 HG23 ILE A 29 12.857 2.523 -10.141 1.00 0.00 H new ATOM 0 HD11 ILE A 29 10.946 4.464 -12.391 1.00 0.00 H new ATOM 0 HD12 ILE A 29 11.935 3.181 -11.653 1.00 0.00 H new ATOM 0 HD13 ILE A 29 10.346 3.588 -10.963 1.00 0.00 H new ATOM 454 N GLN A 30 11.439 3.028 -6.222 1.00 0.00 N ATOM 455 CA GLN A 30 11.484 3.179 -4.774 1.00 0.00 C ATOM 456 C GLN A 30 12.901 3.477 -4.319 1.00 0.00 C ATOM 457 O GLN A 30 13.859 2.882 -4.816 1.00 0.00 O ATOM 458 CB GLN A 30 10.983 1.896 -4.100 1.00 0.00 C ATOM 459 CG GLN A 30 9.643 2.164 -3.408 1.00 0.00 C ATOM 460 CD GLN A 30 9.817 3.198 -2.302 1.00 0.00 C ATOM 461 OE1 GLN A 30 10.393 2.896 -1.256 1.00 0.00 O ATOM 462 NE2 GLN A 30 9.366 4.405 -2.473 1.00 0.00 N ATOM 0 H GLN A 30 11.656 2.091 -6.561 1.00 0.00 H new ATOM 0 HA GLN A 30 10.840 4.011 -4.489 1.00 0.00 H new ATOM 0 HB2 GLN A 30 10.868 1.105 -4.842 1.00 0.00 H new ATOM 0 HB3 GLN A 30 11.715 1.547 -3.372 1.00 0.00 H new ATOM 0 HG2 GLN A 30 8.914 2.520 -4.136 1.00 0.00 H new ATOM 0 HG3 GLN A 30 9.250 1.237 -2.990 1.00 0.00 H new ATOM 0 HE21 GLN A 30 8.889 4.653 -3.340 1.00 0.00 H new ATOM 0 HE22 GLN A 30 9.489 5.104 -1.740 1.00 0.00 H new ATOM 471 N GLN A 31 13.028 4.398 -3.372 1.00 0.00 N ATOM 472 CA GLN A 31 14.337 4.761 -2.863 1.00 0.00 C ATOM 473 C GLN A 31 15.022 3.520 -2.311 1.00 0.00 C ATOM 474 O GLN A 31 14.725 3.072 -1.202 1.00 0.00 O ATOM 475 CB GLN A 31 14.196 5.820 -1.760 1.00 0.00 C ATOM 476 CG GLN A 31 15.464 6.679 -1.690 1.00 0.00 C ATOM 477 CD GLN A 31 15.087 8.155 -1.701 1.00 0.00 C ATOM 478 OE1 GLN A 31 15.450 8.898 -0.789 1.00 0.00 O ATOM 479 NE2 GLN A 31 14.363 8.623 -2.675 1.00 0.00 N ATOM 0 H GLN A 31 12.248 4.900 -2.947 1.00 0.00 H new ATOM 0 HA GLN A 31 14.939 5.177 -3.671 1.00 0.00 H new ATOM 0 HB2 GLN A 31 13.330 6.451 -1.960 1.00 0.00 H new ATOM 0 HB3 GLN A 31 14.022 5.335 -0.799 1.00 0.00 H new ATOM 0 HG2 GLN A 31 16.024 6.444 -0.785 1.00 0.00 H new ATOM 0 HG3 GLN A 31 16.114 6.454 -2.535 1.00 0.00 H new ATOM 0 HE21 GLN A 31 14.063 8.006 -3.430 1.00 0.00 H new ATOM 0 HE22 GLN A 31 14.095 9.607 -2.684 1.00 0.00 H new ATOM 488 N HIS A 32 15.926 2.967 -3.100 1.00 0.00 N ATOM 489 CA HIS A 32 16.657 1.767 -2.718 1.00 0.00 C ATOM 490 C HIS A 32 18.054 1.835 -3.311 1.00 0.00 C ATOM 491 O HIS A 32 18.352 2.743 -4.091 1.00 0.00 O ATOM 492 CB HIS A 32 15.958 0.522 -3.284 1.00 0.00 C ATOM 493 CG HIS A 32 14.934 -0.012 -2.320 1.00 0.00 C ATOM 494 ND1 HIS A 32 14.388 0.752 -1.302 1.00 0.00 N ATOM 495 CD2 HIS A 32 14.346 -1.244 -2.221 1.00 0.00 C ATOM 496 CE1 HIS A 32 13.508 -0.025 -0.642 1.00 0.00 C ATOM 497 NE2 HIS A 32 13.443 -1.254 -1.167 1.00 0.00 N ATOM 0 H HIS A 32 16.175 3.333 -4.019 1.00 0.00 H new ATOM 0 HA HIS A 32 16.697 1.705 -1.631 1.00 0.00 H new ATOM 0 HB2 HIS A 32 15.476 0.770 -4.230 1.00 0.00 H new ATOM 0 HB3 HIS A 32 16.698 -0.249 -3.496 1.00 0.00 H new ATOM 0 HD1 HIS A 32 14.611 1.725 -1.091 1.00 0.00 H new ATOM 0 HD2 HIS A 32 14.554 -2.084 -2.867 1.00 0.00 H new ATOM 0 HE1 HIS A 32 12.926 0.303 0.207 1.00 0.00 H new ATOM 505 N ASN A 33 18.894 0.858 -2.993 1.00 0.00 N ATOM 506 CA ASN A 33 20.235 0.823 -3.563 1.00 0.00 C ATOM 507 C ASN A 33 20.150 0.252 -4.978 1.00 0.00 C ATOM 508 O ASN A 33 21.092 -0.359 -5.484 1.00 0.00 O ATOM 509 CB ASN A 33 21.168 -0.025 -2.697 1.00 0.00 C ATOM 510 CG ASN A 33 22.616 0.371 -2.955 1.00 0.00 C ATOM 511 OD1 ASN A 33 22.889 1.181 -3.840 1.00 0.00 O ATOM 512 ND2 ASN A 33 23.562 -0.148 -2.230 1.00 0.00 N ATOM 0 H ASN A 33 18.677 0.092 -2.355 1.00 0.00 H new ATOM 0 HA ASN A 33 20.644 1.833 -3.598 1.00 0.00 H new ATOM 0 HB2 ASN A 33 20.926 0.113 -1.643 1.00 0.00 H new ATOM 0 HB3 ASN A 33 21.025 -1.082 -2.921 1.00 0.00 H new ATOM 0 HD21 ASN A 33 24.533 0.116 -2.394 1.00 0.00 H new ATOM 0 HD22 ASN A 33 23.333 -0.819 -1.497 1.00 0.00 H new ATOM 519 N GLN A 34 18.989 0.466 -5.593 1.00 0.00 N ATOM 520 CA GLN A 34 18.700 0.006 -6.942 1.00 0.00 C ATOM 521 C GLN A 34 17.354 0.588 -7.368 1.00 0.00 C ATOM 522 O GLN A 34 16.717 1.306 -6.592 1.00 0.00 O ATOM 523 CB GLN A 34 18.655 -1.531 -6.999 1.00 0.00 C ATOM 524 CG GLN A 34 18.043 -2.095 -5.711 1.00 0.00 C ATOM 525 CD GLN A 34 17.714 -3.571 -5.903 1.00 0.00 C ATOM 526 OE1 GLN A 34 18.617 -4.399 -6.032 1.00 0.00 O ATOM 527 NE2 GLN A 34 16.473 -3.954 -5.933 1.00 0.00 N ATOM 0 H GLN A 34 18.215 0.970 -5.160 1.00 0.00 H new ATOM 0 HA GLN A 34 19.487 0.339 -7.618 1.00 0.00 H new ATOM 0 HB2 GLN A 34 18.068 -1.852 -7.859 1.00 0.00 H new ATOM 0 HB3 GLN A 34 19.662 -1.926 -7.134 1.00 0.00 H new ATOM 0 HG2 GLN A 34 18.740 -1.973 -4.882 1.00 0.00 H new ATOM 0 HG3 GLN A 34 17.140 -1.542 -5.453 1.00 0.00 H new ATOM 0 HE21 GLN A 34 15.725 -3.269 -5.826 1.00 0.00 H new ATOM 0 HE22 GLN A 34 16.247 -4.940 -6.063 1.00 0.00 H new ATOM 536 N SER A 35 16.925 0.298 -8.586 1.00 0.00 N ATOM 537 CA SER A 35 15.658 0.829 -9.074 1.00 0.00 C ATOM 538 C SER A 35 14.496 -0.109 -8.782 1.00 0.00 C ATOM 539 O SER A 35 14.024 -0.816 -9.677 1.00 0.00 O ATOM 540 CB SER A 35 15.754 1.092 -10.573 1.00 0.00 C ATOM 541 OG SER A 35 16.955 1.809 -10.837 1.00 0.00 O ATOM 0 H SER A 35 17.426 -0.294 -9.249 1.00 0.00 H new ATOM 0 HA SER A 35 15.463 1.763 -8.547 1.00 0.00 H new ATOM 0 HB2 SER A 35 15.748 0.151 -11.122 1.00 0.00 H new ATOM 0 HB3 SER A 35 14.890 1.664 -10.912 1.00 0.00 H new ATOM 0 HG SER A 35 17.683 1.176 -11.007 1.00 0.00 H new ATOM 547 N ASP A 36 14.005 -0.080 -7.540 1.00 0.00 N ATOM 548 CA ASP A 36 12.851 -0.897 -7.184 1.00 0.00 C ATOM 549 C ASP A 36 11.642 -0.231 -7.792 1.00 0.00 C ATOM 550 O ASP A 36 11.338 0.920 -7.481 1.00 0.00 O ATOM 551 CB ASP A 36 12.664 -1.019 -5.668 1.00 0.00 C ATOM 552 CG ASP A 36 13.408 -2.242 -5.153 1.00 0.00 C ATOM 553 OD1 ASP A 36 14.558 -2.406 -5.509 1.00 0.00 O ATOM 554 OD2 ASP A 36 12.815 -3.005 -4.411 1.00 0.00 O ATOM 0 H ASP A 36 14.381 0.489 -6.781 1.00 0.00 H new ATOM 0 HA ASP A 36 12.996 -1.910 -7.560 1.00 0.00 H new ATOM 0 HB2 ASP A 36 13.035 -0.121 -5.173 1.00 0.00 H new ATOM 0 HB3 ASP A 36 11.604 -1.100 -5.429 1.00 0.00 H new ATOM 559 N VAL A 37 10.988 -0.929 -8.684 1.00 0.00 N ATOM 560 CA VAL A 37 9.847 -0.379 -9.377 1.00 0.00 C ATOM 561 C VAL A 37 8.553 -0.792 -8.690 1.00 0.00 C ATOM 562 O VAL A 37 8.184 -1.971 -8.667 1.00 0.00 O ATOM 563 CB VAL A 37 9.888 -0.853 -10.836 1.00 0.00 C ATOM 564 CG1 VAL A 37 9.415 0.254 -11.761 1.00 0.00 C ATOM 565 CG2 VAL A 37 11.328 -1.200 -11.205 1.00 0.00 C ATOM 0 H VAL A 37 11.226 -1.885 -8.950 1.00 0.00 H new ATOM 0 HA VAL A 37 9.885 0.710 -9.355 1.00 0.00 H new ATOM 0 HB VAL A 37 9.239 -1.722 -10.943 1.00 0.00 H new ATOM 0 HG11 VAL A 37 9.449 -0.095 -12.793 1.00 0.00 H new ATOM 0 HG12 VAL A 37 8.392 0.530 -11.505 1.00 0.00 H new ATOM 0 HG13 VAL A 37 10.064 1.123 -11.650 1.00 0.00 H new ATOM 0 HG21 VAL A 37 11.367 -1.538 -12.241 1.00 0.00 H new ATOM 0 HG22 VAL A 37 11.957 -0.317 -11.088 1.00 0.00 H new ATOM 0 HG23 VAL A 37 11.690 -1.993 -10.551 1.00 0.00 H new ATOM 575 N TRP A 38 7.878 0.197 -8.121 1.00 0.00 N ATOM 576 CA TRP A 38 6.629 -0.036 -7.420 1.00 0.00 C ATOM 577 C TRP A 38 5.451 0.373 -8.292 1.00 0.00 C ATOM 578 O TRP A 38 5.595 1.197 -9.194 1.00 0.00 O ATOM 579 CB TRP A 38 6.597 0.772 -6.123 1.00 0.00 C ATOM 580 CG TRP A 38 7.387 0.076 -5.073 1.00 0.00 C ATOM 581 CD1 TRP A 38 8.675 -0.332 -5.169 1.00 0.00 C ATOM 582 CD2 TRP A 38 6.938 -0.285 -3.754 1.00 0.00 C ATOM 583 NE1 TRP A 38 9.035 -0.932 -3.971 1.00 0.00 N ATOM 584 CE2 TRP A 38 7.988 -0.923 -3.066 1.00 0.00 C ATOM 585 CE3 TRP A 38 5.716 -0.113 -3.104 1.00 0.00 C ATOM 586 CZ2 TRP A 38 7.825 -1.382 -1.759 1.00 0.00 C ATOM 587 CZ3 TRP A 38 5.542 -0.563 -1.803 1.00 0.00 C ATOM 588 CH2 TRP A 38 6.591 -1.200 -1.121 1.00 0.00 C ATOM 0 H TRP A 38 8.178 1.172 -8.133 1.00 0.00 H new ATOM 0 HA TRP A 38 6.556 -1.099 -7.190 1.00 0.00 H new ATOM 0 HB2 TRP A 38 7.003 1.769 -6.295 1.00 0.00 H new ATOM 0 HB3 TRP A 38 5.567 0.901 -5.790 1.00 0.00 H new ATOM 0 HD1 TRP A 38 9.313 -0.211 -6.032 1.00 0.00 H new ATOM 0 HE1 TRP A 38 9.955 -1.329 -3.781 1.00 0.00 H new ATOM 0 HE3 TRP A 38 4.900 0.374 -3.617 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 8.639 -1.871 -1.245 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 4.591 -0.422 -1.311 1.00 0.00 H new ATOM 0 HH2 TRP A 38 6.447 -1.548 -0.109 1.00 0.00 H new ATOM 599 N LEU A 39 4.290 -0.201 -8.000 1.00 0.00 N ATOM 600 CA LEU A 39 3.065 0.097 -8.736 1.00 0.00 C ATOM 601 C LEU A 39 2.130 0.897 -7.846 1.00 0.00 C ATOM 602 O LEU A 39 1.909 0.550 -6.683 1.00 0.00 O ATOM 603 CB LEU A 39 2.371 -1.210 -9.141 1.00 0.00 C ATOM 604 CG LEU A 39 1.689 -1.113 -10.507 1.00 0.00 C ATOM 605 CD1 LEU A 39 0.721 -2.274 -10.635 1.00 0.00 C ATOM 606 CD2 LEU A 39 0.895 0.171 -10.628 1.00 0.00 C ATOM 0 H LEU A 39 4.170 -0.883 -7.251 1.00 0.00 H new ATOM 0 HA LEU A 39 3.313 0.670 -9.630 1.00 0.00 H new ATOM 0 HB2 LEU A 39 3.105 -2.016 -9.161 1.00 0.00 H new ATOM 0 HB3 LEU A 39 1.630 -1.473 -8.386 1.00 0.00 H new ATOM 0 HG LEU A 39 2.453 -1.133 -11.284 1.00 0.00 H new ATOM 0 HD11 LEU A 39 0.222 -2.226 -11.603 1.00 0.00 H new ATOM 0 HD12 LEU A 39 1.267 -3.214 -10.554 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -0.022 -2.217 -9.840 1.00 0.00 H new ATOM 0 HD21 LEU A 39 0.421 0.214 -11.608 1.00 0.00 H new ATOM 0 HD22 LEU A 39 0.129 0.200 -9.853 1.00 0.00 H new ATOM 0 HD23 LEU A 39 1.563 1.024 -10.510 1.00 0.00 H new ATOM 618 N ALA A 40 1.564 1.946 -8.404 1.00 0.00 N ATOM 619 CA ALA A 40 0.621 2.771 -7.671 1.00 0.00 C ATOM 620 C ALA A 40 -0.765 2.273 -8.008 1.00 0.00 C ATOM 621 O ALA A 40 -1.632 2.139 -7.145 1.00 0.00 O ATOM 622 CB ALA A 40 0.772 4.237 -8.067 1.00 0.00 C ATOM 0 H ALA A 40 1.739 2.249 -9.362 1.00 0.00 H new ATOM 0 HA ALA A 40 0.804 2.703 -6.599 1.00 0.00 H new ATOM 0 HB1 ALA A 40 0.057 4.840 -7.508 1.00 0.00 H new ATOM 0 HB2 ALA A 40 1.784 4.572 -7.842 1.00 0.00 H new ATOM 0 HB3 ALA A 40 0.582 4.347 -9.135 1.00 0.00 H new ATOM 628 N ASP A 41 -0.937 1.950 -9.279 1.00 0.00 N ATOM 629 CA ASP A 41 -2.186 1.403 -9.761 1.00 0.00 C ATOM 630 C ASP A 41 -2.240 -0.066 -9.376 1.00 0.00 C ATOM 631 O ASP A 41 -2.182 -0.942 -10.231 1.00 0.00 O ATOM 632 CB ASP A 41 -2.264 1.522 -11.288 1.00 0.00 C ATOM 633 CG ASP A 41 -3.714 1.411 -11.742 1.00 0.00 C ATOM 634 OD1 ASP A 41 -4.512 0.857 -11.002 1.00 0.00 O ATOM 635 OD2 ASP A 41 -4.011 1.879 -12.823 1.00 0.00 O ATOM 0 H ASP A 41 -0.220 2.060 -9.996 1.00 0.00 H new ATOM 0 HA ASP A 41 -3.020 1.951 -9.322 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -1.845 2.476 -11.609 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -1.667 0.738 -11.754 1.00 0.00 H new ATOM 640 N GLU A 42 -2.308 -0.340 -8.084 1.00 0.00 N ATOM 641 CA GLU A 42 -2.330 -1.714 -7.613 1.00 0.00 C ATOM 642 C GLU A 42 -3.289 -2.557 -8.427 1.00 0.00 C ATOM 643 O GLU A 42 -3.080 -3.758 -8.597 1.00 0.00 O ATOM 644 CB GLU A 42 -2.672 -1.741 -6.131 1.00 0.00 C ATOM 645 CG GLU A 42 -1.405 -1.363 -5.373 1.00 0.00 C ATOM 646 CD GLU A 42 -1.734 -0.500 -4.166 1.00 0.00 C ATOM 647 OE1 GLU A 42 -1.931 0.690 -4.342 1.00 0.00 O ATOM 648 OE2 GLU A 42 -1.773 -1.033 -3.077 1.00 0.00 O ATOM 0 H GLU A 42 -2.349 0.365 -7.348 1.00 0.00 H new ATOM 0 HA GLU A 42 -1.340 -2.150 -7.745 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -3.477 -1.041 -5.909 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -3.018 -2.731 -5.833 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -0.887 -2.266 -5.050 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -0.726 -0.826 -6.035 1.00 0.00 H new ATOM 655 N SER A 43 -4.303 -1.927 -8.979 1.00 0.00 N ATOM 656 CA SER A 43 -5.234 -2.639 -9.826 1.00 0.00 C ATOM 657 C SER A 43 -4.444 -3.283 -10.957 1.00 0.00 C ATOM 658 O SER A 43 -4.754 -4.375 -11.434 1.00 0.00 O ATOM 659 CB SER A 43 -6.226 -1.648 -10.403 1.00 0.00 C ATOM 660 OG SER A 43 -6.163 -0.440 -9.650 1.00 0.00 O ATOM 0 H SER A 43 -4.503 -0.934 -8.859 1.00 0.00 H new ATOM 0 HA SER A 43 -5.770 -3.401 -9.260 1.00 0.00 H new ATOM 0 HB2 SER A 43 -5.997 -1.452 -11.450 1.00 0.00 H new ATOM 0 HB3 SER A 43 -7.234 -2.061 -10.369 1.00 0.00 H new ATOM 0 HG SER A 43 -5.976 0.311 -10.251 1.00 0.00 H new ATOM 666 N GLN A 44 -3.416 -2.557 -11.366 1.00 0.00 N ATOM 667 CA GLN A 44 -2.525 -2.959 -12.419 1.00 0.00 C ATOM 668 C GLN A 44 -1.394 -3.825 -11.886 1.00 0.00 C ATOM 669 O GLN A 44 -0.577 -4.318 -12.652 1.00 0.00 O ATOM 670 CB GLN A 44 -1.949 -1.704 -13.031 1.00 0.00 C ATOM 671 CG GLN A 44 -2.874 -1.139 -14.102 1.00 0.00 C ATOM 672 CD GLN A 44 -4.343 -1.382 -13.777 1.00 0.00 C ATOM 673 OE1 GLN A 44 -4.832 -2.504 -13.874 1.00 0.00 O ATOM 674 NE2 GLN A 44 -5.083 -0.383 -13.419 1.00 0.00 N ATOM 0 H GLN A 44 -3.181 -1.652 -10.959 1.00 0.00 H new ATOM 0 HA GLN A 44 -3.073 -3.547 -13.155 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -1.790 -0.957 -12.253 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -0.974 -1.923 -13.467 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -2.698 -0.068 -14.204 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -2.636 -1.594 -15.063 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -4.677 0.549 -13.338 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -6.072 -0.528 -13.217 1.00 0.00 H new ATOM 683 N ALA A 45 -1.346 -3.998 -10.572 1.00 0.00 N ATOM 684 CA ALA A 45 -0.306 -4.811 -9.942 1.00 0.00 C ATOM 685 C ALA A 45 0.046 -5.982 -10.825 1.00 0.00 C ATOM 686 O ALA A 45 1.143 -6.076 -11.375 1.00 0.00 O ATOM 687 CB ALA A 45 -0.854 -5.352 -8.645 1.00 0.00 C ATOM 0 H ALA A 45 -2.013 -3.588 -9.919 1.00 0.00 H new ATOM 0 HA ALA A 45 0.581 -4.200 -9.777 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -0.095 -5.963 -8.156 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -1.129 -4.523 -7.992 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -1.735 -5.961 -8.848 1.00 0.00 H new ATOM 693 N GLU A 46 -0.919 -6.849 -10.969 1.00 0.00 N ATOM 694 CA GLU A 46 -0.785 -8.023 -11.799 1.00 0.00 C ATOM 695 C GLU A 46 -0.419 -7.609 -13.209 1.00 0.00 C ATOM 696 O GLU A 46 0.461 -8.188 -13.838 1.00 0.00 O ATOM 697 CB GLU A 46 -2.131 -8.720 -11.817 1.00 0.00 C ATOM 698 CG GLU A 46 -3.186 -7.722 -12.321 1.00 0.00 C ATOM 699 CD GLU A 46 -4.567 -8.153 -11.870 1.00 0.00 C ATOM 700 OE1 GLU A 46 -4.820 -8.114 -10.682 1.00 0.00 O ATOM 701 OE2 GLU A 46 -5.356 -8.515 -12.719 1.00 0.00 O ATOM 0 H GLU A 46 -1.827 -6.764 -10.513 1.00 0.00 H new ATOM 0 HA GLU A 46 -0.008 -8.682 -11.412 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -2.096 -9.595 -12.466 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -2.389 -9.073 -10.819 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -2.965 -6.725 -11.941 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -3.152 -7.663 -13.409 1.00 0.00 H new ATOM 708 N ARG A 47 -1.109 -6.587 -13.679 1.00 0.00 N ATOM 709 CA ARG A 47 -0.886 -6.049 -15.006 1.00 0.00 C ATOM 710 C ARG A 47 0.565 -5.723 -15.171 1.00 0.00 C ATOM 711 O ARG A 47 1.288 -6.352 -15.928 1.00 0.00 O ATOM 712 CB ARG A 47 -1.707 -4.770 -15.172 1.00 0.00 C ATOM 713 CG ARG A 47 -2.106 -4.586 -16.623 1.00 0.00 C ATOM 714 CD ARG A 47 -1.389 -3.355 -17.149 1.00 0.00 C ATOM 715 NE ARG A 47 -1.511 -3.276 -18.598 1.00 0.00 N ATOM 716 CZ ARG A 47 -2.697 -3.153 -19.192 1.00 0.00 C ATOM 717 NH1 ARG A 47 -3.773 -2.942 -18.482 1.00 0.00 N ATOM 718 NH2 ARG A 47 -2.777 -3.212 -20.489 1.00 0.00 N ATOM 0 H ARG A 47 -1.839 -6.107 -13.152 1.00 0.00 H new ATOM 0 HA ARG A 47 -1.185 -6.783 -15.754 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -2.598 -4.818 -14.546 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -1.127 -3.911 -14.835 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -1.835 -5.465 -17.208 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -3.186 -4.465 -16.710 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -1.810 -2.459 -16.693 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -0.337 -3.392 -16.868 1.00 0.00 H new ATOM 0 HE ARG A 47 -0.668 -3.316 -19.172 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -3.708 -2.870 -17.467 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -4.678 -2.849 -18.943 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -1.934 -3.352 -21.046 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -3.683 -3.118 -20.949 1.00 0.00 H new ATOM 732 N VAL A 48 0.957 -4.740 -14.423 1.00 0.00 N ATOM 733 CA VAL A 48 2.306 -4.268 -14.402 1.00 0.00 C ATOM 734 C VAL A 48 3.258 -5.415 -14.171 1.00 0.00 C ATOM 735 O VAL A 48 4.170 -5.662 -14.965 1.00 0.00 O ATOM 736 CB VAL A 48 2.367 -3.269 -13.283 1.00 0.00 C ATOM 737 CG1 VAL A 48 3.797 -2.855 -13.050 1.00 0.00 C ATOM 738 CG2 VAL A 48 1.505 -2.091 -13.699 1.00 0.00 C ATOM 0 H VAL A 48 0.334 -4.232 -13.796 1.00 0.00 H new ATOM 0 HA VAL A 48 2.597 -3.813 -15.349 1.00 0.00 H new ATOM 0 HB VAL A 48 1.998 -3.687 -12.346 1.00 0.00 H new ATOM 0 HG11 VAL A 48 3.838 -2.130 -12.237 1.00 0.00 H new ATOM 0 HG12 VAL A 48 4.391 -3.730 -12.786 1.00 0.00 H new ATOM 0 HG13 VAL A 48 4.198 -2.405 -13.958 1.00 0.00 H new ATOM 0 HG21 VAL A 48 1.518 -1.335 -12.914 1.00 0.00 H new ATOM 0 HG22 VAL A 48 1.896 -1.662 -14.622 1.00 0.00 H new ATOM 0 HG23 VAL A 48 0.481 -2.428 -13.861 1.00 0.00 H new ATOM 748 N ARG A 49 3.029 -6.121 -13.086 1.00 0.00 N ATOM 749 CA ARG A 49 3.860 -7.262 -12.761 1.00 0.00 C ATOM 750 C ARG A 49 3.905 -8.206 -13.955 1.00 0.00 C ATOM 751 O ARG A 49 4.922 -8.844 -14.224 1.00 0.00 O ATOM 752 CB ARG A 49 3.313 -7.994 -11.533 1.00 0.00 C ATOM 753 CG ARG A 49 4.425 -8.833 -10.907 1.00 0.00 C ATOM 754 CD ARG A 49 3.858 -9.628 -9.733 1.00 0.00 C ATOM 755 NE ARG A 49 4.495 -10.940 -9.651 1.00 0.00 N ATOM 756 CZ ARG A 49 4.339 -11.864 -10.602 1.00 0.00 C ATOM 757 NH1 ARG A 49 3.607 -11.609 -11.661 1.00 0.00 N ATOM 758 NH2 ARG A 49 4.929 -13.018 -10.482 1.00 0.00 N ATOM 0 H ARG A 49 2.282 -5.929 -12.419 1.00 0.00 H new ATOM 0 HA ARG A 49 4.867 -6.915 -12.531 1.00 0.00 H new ATOM 0 HB2 ARG A 49 2.932 -7.276 -10.807 1.00 0.00 H new ATOM 0 HB3 ARG A 49 2.477 -8.633 -11.819 1.00 0.00 H new ATOM 0 HG2 ARG A 49 4.847 -9.510 -11.650 1.00 0.00 H new ATOM 0 HG3 ARG A 49 5.235 -8.188 -10.567 1.00 0.00 H new ATOM 0 HD2 ARG A 49 4.018 -9.081 -8.804 1.00 0.00 H new ATOM 0 HD3 ARG A 49 2.781 -9.746 -9.852 1.00 0.00 H new ATOM 0 HE ARG A 49 5.077 -11.157 -8.842 1.00 0.00 H new ATOM 0 HH11 ARG A 49 3.154 -10.701 -11.761 1.00 0.00 H new ATOM 0 HH12 ARG A 49 3.492 -12.319 -12.384 1.00 0.00 H new ATOM 0 HH21 ARG A 49 5.507 -13.213 -9.664 1.00 0.00 H new ATOM 0 HH22 ARG A 49 4.813 -13.728 -11.205 1.00 0.00 H new ATOM 772 N ALA A 50 2.796 -8.263 -14.683 1.00 0.00 N ATOM 773 CA ALA A 50 2.709 -9.101 -15.868 1.00 0.00 C ATOM 774 C ALA A 50 3.415 -8.394 -17.007 1.00 0.00 C ATOM 775 O ALA A 50 4.238 -8.984 -17.705 1.00 0.00 O ATOM 776 CB ALA A 50 1.248 -9.350 -16.239 1.00 0.00 C ATOM 0 H ALA A 50 1.947 -7.739 -14.472 1.00 0.00 H new ATOM 0 HA ALA A 50 3.180 -10.064 -15.671 1.00 0.00 H new ATOM 0 HB1 ALA A 50 1.200 -9.979 -17.128 1.00 0.00 H new ATOM 0 HB2 ALA A 50 0.743 -9.851 -15.413 1.00 0.00 H new ATOM 0 HB3 ALA A 50 0.757 -8.398 -16.441 1.00 0.00 H new ATOM 782 N GLU A 51 3.105 -7.110 -17.166 1.00 0.00 N ATOM 783 CA GLU A 51 3.736 -6.300 -18.191 1.00 0.00 C ATOM 784 C GLU A 51 5.196 -6.623 -18.204 1.00 0.00 C ATOM 785 O GLU A 51 5.726 -7.052 -19.204 1.00 0.00 O ATOM 786 CB GLU A 51 3.558 -4.811 -17.885 1.00 0.00 C ATOM 787 CG GLU A 51 2.079 -4.417 -18.033 1.00 0.00 C ATOM 788 CD GLU A 51 1.922 -3.262 -19.017 1.00 0.00 C ATOM 789 OE1 GLU A 51 2.817 -3.051 -19.811 1.00 0.00 O ATOM 790 OE2 GLU A 51 0.894 -2.607 -18.970 1.00 0.00 O ATOM 0 H GLU A 51 2.421 -6.613 -16.596 1.00 0.00 H new ATOM 0 HA GLU A 51 3.279 -6.514 -19.157 1.00 0.00 H new ATOM 0 HB2 GLU A 51 3.901 -4.596 -16.873 1.00 0.00 H new ATOM 0 HB3 GLU A 51 4.171 -4.216 -18.562 1.00 0.00 H new ATOM 0 HG2 GLU A 51 1.502 -5.275 -18.378 1.00 0.00 H new ATOM 0 HG3 GLU A 51 1.675 -4.131 -17.062 1.00 0.00 H new ATOM 797 N LEU A 52 5.828 -6.419 -17.074 1.00 0.00 N ATOM 798 CA LEU A 52 7.241 -6.685 -16.941 1.00 0.00 C ATOM 799 C LEU A 52 7.674 -7.906 -17.725 1.00 0.00 C ATOM 800 O LEU A 52 8.225 -7.770 -18.810 1.00 0.00 O ATOM 801 CB LEU A 52 7.597 -6.817 -15.481 1.00 0.00 C ATOM 802 CG LEU A 52 7.458 -5.440 -14.865 1.00 0.00 C ATOM 803 CD1 LEU A 52 7.933 -5.494 -13.438 1.00 0.00 C ATOM 804 CD2 LEU A 52 8.316 -4.443 -15.644 1.00 0.00 C ATOM 0 H LEU A 52 5.383 -6.067 -16.227 1.00 0.00 H new ATOM 0 HA LEU A 52 7.784 -5.841 -17.367 1.00 0.00 H new ATOM 0 HB2 LEU A 52 6.937 -7.529 -14.986 1.00 0.00 H new ATOM 0 HB3 LEU A 52 8.614 -7.191 -15.364 1.00 0.00 H new ATOM 0 HG LEU A 52 6.415 -5.125 -14.899 1.00 0.00 H new ATOM 0 HD11 LEU A 52 7.837 -4.507 -12.985 1.00 0.00 H new ATOM 0 HD12 LEU A 52 7.329 -6.210 -12.880 1.00 0.00 H new ATOM 0 HD13 LEU A 52 8.978 -5.804 -13.414 1.00 0.00 H new ATOM 0 HD21 LEU A 52 8.216 -3.452 -15.201 1.00 0.00 H new ATOM 0 HD22 LEU A 52 9.360 -4.754 -15.606 1.00 0.00 H new ATOM 0 HD23 LEU A 52 7.985 -4.411 -16.682 1.00 0.00 H new ATOM 816 N ALA A 53 7.449 -9.095 -17.192 1.00 0.00 N ATOM 817 CA ALA A 53 7.869 -10.303 -17.899 1.00 0.00 C ATOM 818 C ALA A 53 7.639 -10.159 -19.394 1.00 0.00 C ATOM 819 O ALA A 53 8.307 -10.811 -20.185 1.00 0.00 O ATOM 820 CB ALA A 53 7.124 -11.523 -17.386 1.00 0.00 C ATOM 0 H ALA A 53 6.990 -9.254 -16.295 1.00 0.00 H new ATOM 0 HA ALA A 53 8.934 -10.438 -17.713 1.00 0.00 H new ATOM 0 HB1 ALA A 53 7.456 -12.407 -17.930 1.00 0.00 H new ATOM 0 HB2 ALA A 53 7.327 -11.653 -16.323 1.00 0.00 H new ATOM 0 HB3 ALA A 53 6.053 -11.385 -17.537 1.00 0.00 H new ATOM 826 N ARG A 54 6.731 -9.270 -19.773 1.00 0.00 N ATOM 827 CA ARG A 54 6.477 -9.013 -21.191 1.00 0.00 C ATOM 828 C ARG A 54 7.323 -7.822 -21.616 1.00 0.00 C ATOM 829 O ARG A 54 7.986 -7.833 -22.643 1.00 0.00 O ATOM 830 CB ARG A 54 4.997 -8.711 -21.435 1.00 0.00 C ATOM 831 CG ARG A 54 4.142 -9.872 -20.914 1.00 0.00 C ATOM 832 CD ARG A 54 2.725 -9.372 -20.613 1.00 0.00 C ATOM 833 NE ARG A 54 1.726 -10.192 -21.298 1.00 0.00 N ATOM 834 CZ ARG A 54 1.711 -10.312 -22.626 1.00 0.00 C ATOM 835 NH1 ARG A 54 2.632 -9.726 -23.337 1.00 0.00 N ATOM 836 NH2 ARG A 54 0.787 -11.020 -23.206 1.00 0.00 N ATOM 0 H ARG A 54 6.162 -8.719 -19.130 1.00 0.00 H new ATOM 0 HA ARG A 54 6.738 -9.897 -21.773 1.00 0.00 H new ATOM 0 HB2 ARG A 54 4.717 -7.786 -20.932 1.00 0.00 H new ATOM 0 HB3 ARG A 54 4.817 -8.562 -22.500 1.00 0.00 H new ATOM 0 HG2 ARG A 54 4.107 -10.672 -21.654 1.00 0.00 H new ATOM 0 HG3 ARG A 54 4.590 -10.291 -20.013 1.00 0.00 H new ATOM 0 HD2 ARG A 54 2.547 -9.397 -19.538 1.00 0.00 H new ATOM 0 HD3 ARG A 54 2.627 -8.333 -20.928 1.00 0.00 H new ATOM 0 HE ARG A 54 1.023 -10.684 -20.746 1.00 0.00 H new ATOM 0 HH11 ARG A 54 3.360 -9.179 -22.878 1.00 0.00 H new ATOM 0 HH12 ARG A 54 2.625 -9.815 -24.353 1.00 0.00 H new ATOM 0 HH21 ARG A 54 0.073 -11.484 -22.645 1.00 0.00 H new ATOM 0 HH22 ARG A 54 0.777 -11.111 -24.222 1.00 0.00 H new ATOM 850 N PHE A 55 7.302 -6.822 -20.760 1.00 0.00 N ATOM 851 CA PHE A 55 8.047 -5.592 -20.913 1.00 0.00 C ATOM 852 C PHE A 55 9.528 -5.881 -20.994 1.00 0.00 C ATOM 853 O PHE A 55 10.312 -5.097 -21.506 1.00 0.00 O ATOM 854 CB PHE A 55 7.728 -4.744 -19.702 1.00 0.00 C ATOM 855 CG PHE A 55 8.901 -3.942 -19.262 1.00 0.00 C ATOM 856 CD1 PHE A 55 9.179 -2.733 -19.882 1.00 0.00 C ATOM 857 CD2 PHE A 55 9.701 -4.411 -18.228 1.00 0.00 C ATOM 858 CE1 PHE A 55 10.279 -1.979 -19.465 1.00 0.00 C ATOM 859 CE2 PHE A 55 10.795 -3.666 -17.800 1.00 0.00 C ATOM 860 CZ PHE A 55 11.090 -2.446 -18.423 1.00 0.00 C ATOM 0 H PHE A 55 6.744 -6.845 -19.906 1.00 0.00 H new ATOM 0 HA PHE A 55 7.773 -5.074 -21.832 1.00 0.00 H new ATOM 0 HB2 PHE A 55 6.898 -4.076 -19.935 1.00 0.00 H new ATOM 0 HB3 PHE A 55 7.400 -5.387 -18.885 1.00 0.00 H new ATOM 0 HD1 PHE A 55 8.549 -2.376 -20.683 1.00 0.00 H new ATOM 0 HD2 PHE A 55 9.473 -5.355 -17.756 1.00 0.00 H new ATOM 0 HE1 PHE A 55 10.503 -1.038 -19.945 1.00 0.00 H new ATOM 0 HE2 PHE A 55 11.414 -4.026 -16.992 1.00 0.00 H new ATOM 0 HZ PHE A 55 11.942 -1.866 -18.100 1.00 0.00 H new ATOM 870 N LEU A 56 9.891 -7.008 -20.444 1.00 0.00 N ATOM 871 CA LEU A 56 11.272 -7.433 -20.413 1.00 0.00 C ATOM 872 C LEU A 56 11.652 -8.128 -21.704 1.00 0.00 C ATOM 873 O LEU A 56 12.577 -7.703 -22.397 1.00 0.00 O ATOM 874 CB LEU A 56 11.427 -8.340 -19.213 1.00 0.00 C ATOM 875 CG LEU A 56 10.852 -7.572 -18.041 1.00 0.00 C ATOM 876 CD1 LEU A 56 10.550 -8.516 -16.895 1.00 0.00 C ATOM 877 CD2 LEU A 56 11.833 -6.481 -17.643 1.00 0.00 C ATOM 0 H LEU A 56 9.242 -7.660 -20.004 1.00 0.00 H new ATOM 0 HA LEU A 56 11.944 -6.580 -20.323 1.00 0.00 H new ATOM 0 HB2 LEU A 56 10.897 -9.281 -19.362 1.00 0.00 H new ATOM 0 HB3 LEU A 56 12.475 -8.588 -19.042 1.00 0.00 H new ATOM 0 HG LEU A 56 9.909 -7.101 -18.320 1.00 0.00 H new ATOM 0 HD11 LEU A 56 10.137 -7.952 -16.058 1.00 0.00 H new ATOM 0 HD12 LEU A 56 9.827 -9.264 -17.221 1.00 0.00 H new ATOM 0 HD13 LEU A 56 11.468 -9.012 -16.580 1.00 0.00 H new ATOM 0 HD21 LEU A 56 11.431 -5.920 -16.799 1.00 0.00 H new ATOM 0 HD22 LEU A 56 12.783 -6.932 -17.358 1.00 0.00 H new ATOM 0 HD23 LEU A 56 11.989 -5.807 -18.485 1.00 0.00 H new ATOM 889 N GLU A 57 10.920 -9.173 -22.059 1.00 0.00 N ATOM 890 CA GLU A 57 11.202 -9.859 -23.303 1.00 0.00 C ATOM 891 C GLU A 57 10.648 -9.040 -24.444 1.00 0.00 C ATOM 892 O GLU A 57 10.972 -9.278 -25.608 1.00 0.00 O ATOM 893 CB GLU A 57 10.556 -11.252 -23.364 1.00 0.00 C ATOM 894 CG GLU A 57 10.099 -11.715 -21.979 1.00 0.00 C ATOM 895 CD GLU A 57 10.443 -13.184 -21.793 1.00 0.00 C ATOM 896 OE1 GLU A 57 10.038 -13.977 -22.619 1.00 0.00 O ATOM 897 OE2 GLU A 57 11.115 -13.498 -20.831 1.00 0.00 O ATOM 0 H GLU A 57 10.145 -9.555 -21.516 1.00 0.00 H new ATOM 0 HA GLU A 57 12.283 -9.980 -23.373 1.00 0.00 H new ATOM 0 HB2 GLU A 57 9.703 -11.230 -24.042 1.00 0.00 H new ATOM 0 HB3 GLU A 57 11.269 -11.968 -23.772 1.00 0.00 H new ATOM 0 HG2 GLU A 57 10.583 -11.117 -21.207 1.00 0.00 H new ATOM 0 HG3 GLU A 57 9.025 -11.566 -21.871 1.00 0.00 H new ATOM 904 N ASN A 58 9.778 -8.092 -24.117 1.00 0.00 N ATOM 905 CA ASN A 58 9.154 -7.285 -25.161 1.00 0.00 C ATOM 906 C ASN A 58 8.633 -5.945 -24.654 1.00 0.00 C ATOM 907 O ASN A 58 7.434 -5.676 -24.726 1.00 0.00 O ATOM 908 CB ASN A 58 7.982 -8.067 -25.767 1.00 0.00 C ATOM 909 CG ASN A 58 8.490 -9.158 -26.704 1.00 0.00 C ATOM 910 OD1 ASN A 58 9.202 -8.868 -27.670 1.00 0.00 O ATOM 911 ND2 ASN A 58 8.163 -10.398 -26.482 1.00 0.00 N ATOM 0 H ASN A 58 9.493 -7.866 -23.164 1.00 0.00 H new ATOM 0 HA ASN A 58 9.925 -7.076 -25.903 1.00 0.00 H new ATOM 0 HB2 ASN A 58 7.385 -8.513 -24.971 1.00 0.00 H new ATOM 0 HB3 ASN A 58 7.328 -7.387 -26.313 1.00 0.00 H new ATOM 0 HD21 ASN A 58 8.495 -11.133 -27.107 1.00 0.00 H new ATOM 0 HD22 ASN A 58 7.575 -10.635 -25.683 1.00 0.00 H new ATOM 918 N PRO A 59 9.500 -5.081 -24.201 1.00 0.00 N ATOM 919 CA PRO A 59 9.095 -3.726 -23.752 1.00 0.00 C ATOM 920 C PRO A 59 8.530 -2.963 -24.926 1.00 0.00 C ATOM 921 O PRO A 59 8.326 -3.537 -25.998 1.00 0.00 O ATOM 922 CB PRO A 59 10.394 -3.073 -23.255 1.00 0.00 C ATOM 923 CG PRO A 59 11.508 -3.911 -23.794 1.00 0.00 C ATOM 924 CD PRO A 59 10.936 -5.300 -24.070 1.00 0.00 C ATOM 0 HA PRO A 59 8.331 -3.744 -22.975 1.00 0.00 H new ATOM 0 HB2 PRO A 59 10.473 -2.045 -23.607 1.00 0.00 H new ATOM 0 HB3 PRO A 59 10.422 -3.040 -22.166 1.00 0.00 H new ATOM 0 HG2 PRO A 59 11.912 -3.473 -24.707 1.00 0.00 H new ATOM 0 HG3 PRO A 59 12.328 -3.968 -23.078 1.00 0.00 H new ATOM 0 HD2 PRO A 59 11.357 -5.730 -24.979 1.00 0.00 H new ATOM 0 HD3 PRO A 59 11.160 -5.991 -23.257 1.00 0.00 H new ATOM 932 N ALA A 60 8.295 -1.676 -24.752 1.00 0.00 N ATOM 933 CA ALA A 60 7.774 -0.876 -25.846 1.00 0.00 C ATOM 934 C ALA A 60 6.308 -1.210 -26.098 1.00 0.00 C ATOM 935 O ALA A 60 5.482 -0.316 -26.278 1.00 0.00 O ATOM 936 CB ALA A 60 8.600 -1.166 -27.109 1.00 0.00 C ATOM 0 H ALA A 60 8.453 -1.169 -23.881 1.00 0.00 H new ATOM 0 HA ALA A 60 7.846 0.181 -25.588 1.00 0.00 H new ATOM 0 HB1 ALA A 60 8.218 -0.571 -27.938 1.00 0.00 H new ATOM 0 HB2 ALA A 60 9.644 -0.909 -26.928 1.00 0.00 H new ATOM 0 HB3 ALA A 60 8.525 -2.225 -27.358 1.00 0.00 H new ATOM 942 N ASP A 61 5.999 -2.497 -26.113 1.00 0.00 N ATOM 943 CA ASP A 61 4.635 -2.948 -26.347 1.00 0.00 C ATOM 944 C ASP A 61 4.068 -3.607 -25.094 1.00 0.00 C ATOM 945 O ASP A 61 4.765 -3.743 -24.089 1.00 0.00 O ATOM 946 CB ASP A 61 4.611 -3.941 -27.507 1.00 0.00 C ATOM 947 CG ASP A 61 4.838 -3.218 -28.829 1.00 0.00 C ATOM 948 OD1 ASP A 61 3.885 -2.668 -29.354 1.00 0.00 O ATOM 949 OD2 ASP A 61 5.961 -3.223 -29.303 1.00 0.00 O ATOM 0 H ASP A 61 6.673 -3.248 -25.966 1.00 0.00 H new ATOM 0 HA ASP A 61 4.020 -2.083 -26.596 1.00 0.00 H new ATOM 0 HB2 ASP A 61 5.382 -4.698 -27.362 1.00 0.00 H new ATOM 0 HB3 ASP A 61 3.653 -4.461 -27.529 1.00 0.00 H new ATOM 954 N LEU A 62 2.802 -4.005 -25.159 1.00 0.00 N ATOM 955 CA LEU A 62 2.150 -4.641 -24.016 1.00 0.00 C ATOM 956 C LEU A 62 2.067 -6.150 -24.206 1.00 0.00 C ATOM 957 O LEU A 62 1.994 -6.906 -23.232 1.00 0.00 O ATOM 958 CB LEU A 62 0.739 -4.073 -23.837 1.00 0.00 C ATOM 959 CG LEU A 62 0.571 -3.561 -22.403 1.00 0.00 C ATOM 960 CD1 LEU A 62 -0.572 -2.543 -22.362 1.00 0.00 C ATOM 961 CD2 LEU A 62 0.258 -4.738 -21.466 1.00 0.00 C ATOM 0 H LEU A 62 2.210 -3.901 -25.983 1.00 0.00 H new ATOM 0 HA LEU A 62 2.746 -4.433 -23.127 1.00 0.00 H new ATOM 0 HB2 LEU A 62 0.569 -3.262 -24.546 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -0.004 -4.842 -24.049 1.00 0.00 H new ATOM 0 HG LEU A 62 1.494 -3.083 -22.074 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -0.696 -2.176 -21.343 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -0.340 -1.708 -23.023 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -1.496 -3.020 -22.690 1.00 0.00 H new ATOM 0 HD21 LEU A 62 0.139 -4.370 -20.447 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -0.664 -5.223 -21.787 1.00 0.00 H new ATOM 0 HD23 LEU A 62 1.077 -5.457 -21.499 1.00 0.00 H new ATOM 973 N ASP A 63 2.054 -6.594 -25.460 1.00 0.00 N ATOM 974 CA ASP A 63 1.954 -8.019 -25.749 1.00 0.00 C ATOM 975 C ASP A 63 3.304 -8.592 -26.156 1.00 0.00 C ATOM 976 O ASP A 63 3.960 -7.990 -26.980 1.00 0.00 O ATOM 977 CB ASP A 63 0.931 -8.270 -26.859 1.00 0.00 C ATOM 978 CG ASP A 63 0.177 -9.568 -26.595 1.00 0.00 C ATOM 979 OD1 ASP A 63 -0.066 -9.874 -25.440 1.00 0.00 O ATOM 980 OD2 ASP A 63 -0.152 -10.242 -27.552 1.00 0.00 O ATOM 0 H ASP A 63 2.111 -5.994 -26.283 1.00 0.00 H new ATOM 0 HA ASP A 63 1.625 -8.520 -24.839 1.00 0.00 H new ATOM 0 HB2 ASP A 63 0.229 -7.438 -26.912 1.00 0.00 H new ATOM 0 HB3 ASP A 63 1.436 -8.324 -27.824 1.00 0.00 H new TER 985 ASP A 63