USER MOD reduce.3.24.130724 H: found=0, std=0, add=325, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 322 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 MET CE :methyl -105:sc= -1.76! (180deg=-3.68!) USER MOD Single : A 1 MET N :NH3+ -112:sc= 0.458 (180deg=-2.03!) USER MOD Single : A 2 THR OG1 : rot -0:sc= 0.858! USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=-0.013) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= -0.26 K(o=-0.26,f=-1.4!) USER MOD Single : A 16 GLN : amide:sc= 0 K(o=0,f=-0.81) USER MOD Single : A 17 GLN : amide:sc= -3.47! C(o=-3.5!,f=-2.8!) USER MOD Single : A 18 HIS : no HD1:sc= -0.874 K(o=-0.87,f=-1.5) USER MOD Single : A 20 SER OG : rot 176:sc= -0.495 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 1.041 -7.339 -3.493 1.00 24.45 N ATOM 2 CA MET A 1 2.443 -6.987 -3.299 1.00 1.14 C ATOM 3 C MET A 1 2.573 -5.636 -2.602 1.00 35.35 C ATOM 4 O MET A 1 1.677 -4.795 -2.684 1.00 2.32 O ATOM 5 CB MET A 1 3.173 -6.952 -4.643 1.00 21.34 C ATOM 6 CG MET A 1 2.591 -5.948 -5.625 1.00 22.44 C ATOM 7 SD MET A 1 1.321 -6.668 -6.683 1.00 63.11 S ATOM 8 CE MET A 1 -0.142 -5.836 -6.071 1.00 3.24 C ATOM 0 H1 MET A 1 0.801 -8.153 -2.892 1.00 24.45 H new ATOM 0 H2 MET A 1 0.441 -6.530 -3.235 1.00 24.45 H new ATOM 0 H3 MET A 1 0.880 -7.586 -4.490 1.00 24.45 H new ATOM 0 HA MET A 1 2.898 -7.748 -2.666 1.00 1.14 H new ATOM 0 HB2 MET A 1 4.222 -6.713 -4.471 1.00 21.34 H new ATOM 0 HB3 MET A 1 3.141 -7.946 -5.090 1.00 21.34 H new ATOM 0 HG2 MET A 1 2.166 -5.110 -5.073 1.00 22.44 H new ATOM 0 HG3 MET A 1 3.392 -5.547 -6.246 1.00 22.44 H new ATOM 0 HE1 MET A 1 -0.726 -6.527 -5.463 1.00 3.24 H new ATOM 0 HE2 MET A 1 0.153 -4.979 -5.465 1.00 3.24 H new ATOM 0 HE3 MET A 1 -0.745 -5.495 -6.912 1.00 3.24 H new ATOM 18 N THR A 2 3.693 -5.435 -1.914 1.00 53.23 N ATOM 19 CA THR A 2 3.938 -4.187 -1.202 1.00 24.41 C ATOM 20 C THR A 2 5.128 -3.441 -1.795 1.00 13.43 C ATOM 21 O THR A 2 5.466 -2.343 -1.355 1.00 14.52 O ATOM 22 CB THR A 2 4.198 -4.438 0.296 1.00 45.44 C ATOM 23 OG1 THR A 2 4.648 -3.231 0.923 1.00 62.51 O ATOM 24 CG2 THR A 2 5.236 -5.533 0.489 1.00 60.10 C ATOM 0 H THR A 2 4.444 -6.120 -1.835 1.00 53.23 H new ATOM 0 HA THR A 2 3.040 -3.578 -1.311 1.00 24.41 H new ATOM 0 HB THR A 2 3.264 -4.760 0.756 1.00 45.44 H new ATOM 0 HG1 THR A 2 4.698 -2.515 0.256 1.00 62.51 H new ATOM 0 HG21 THR A 2 5.403 -5.692 1.554 1.00 60.10 H new ATOM 0 HG22 THR A 2 4.878 -6.457 0.035 1.00 60.10 H new ATOM 0 HG23 THR A 2 6.172 -5.235 0.016 1.00 60.10 H new ATOM 32 N GLY A 3 5.760 -4.044 -2.797 1.00 55.33 N ATOM 33 CA GLY A 3 6.905 -3.420 -3.435 1.00 35.23 C ATOM 34 C GLY A 3 8.047 -3.180 -2.468 1.00 14.45 C ATOM 35 O GLY A 3 8.955 -2.398 -2.750 1.00 45.25 O ATOM 0 H GLY A 3 5.500 -4.953 -3.179 1.00 55.33 H new ATOM 0 HA2 GLY A 3 7.252 -4.053 -4.252 1.00 35.23 H new ATOM 0 HA3 GLY A 3 6.600 -2.471 -3.875 1.00 35.23 H new ATOM 39 N LEU A 4 8.001 -3.851 -1.322 1.00 41.02 N ATOM 40 CA LEU A 4 9.040 -3.705 -0.308 1.00 73.31 C ATOM 41 C LEU A 4 10.029 -4.864 -0.372 1.00 21.45 C ATOM 42 O LEU A 4 11.238 -4.657 -0.474 1.00 12.12 O ATOM 43 CB LEU A 4 8.413 -3.631 1.085 1.00 12.41 C ATOM 44 CG LEU A 4 7.892 -2.258 1.514 1.00 31.41 C ATOM 45 CD1 LEU A 4 7.162 -2.357 2.845 1.00 43.52 C ATOM 46 CD2 LEU A 4 9.035 -1.258 1.603 1.00 2.01 C ATOM 0 H LEU A 4 7.256 -4.501 -1.072 1.00 41.02 H new ATOM 0 HA LEU A 4 9.580 -2.779 -0.506 1.00 73.31 H new ATOM 0 HB2 LEU A 4 7.587 -4.341 1.128 1.00 12.41 H new ATOM 0 HB3 LEU A 4 9.154 -3.960 1.813 1.00 12.41 H new ATOM 0 HG LEU A 4 7.187 -1.906 0.761 1.00 31.41 H new ATOM 0 HD11 LEU A 4 6.798 -1.371 3.135 1.00 43.52 H new ATOM 0 HD12 LEU A 4 6.319 -3.041 2.747 1.00 43.52 H new ATOM 0 HD13 LEU A 4 7.845 -2.730 3.608 1.00 43.52 H new ATOM 0 HD21 LEU A 4 8.646 -0.287 1.909 1.00 2.01 H new ATOM 0 HD22 LEU A 4 9.765 -1.604 2.335 1.00 2.01 H new ATOM 0 HD23 LEU A 4 9.514 -1.166 0.628 1.00 2.01 H new ATOM 58 N ALA A 5 9.507 -6.085 -0.312 1.00 61.12 N ATOM 59 CA ALA A 5 10.344 -7.277 -0.367 1.00 71.32 C ATOM 60 C ALA A 5 10.015 -8.123 -1.593 1.00 43.41 C ATOM 61 O ALA A 5 10.797 -8.987 -1.989 1.00 55.23 O ATOM 62 CB ALA A 5 10.177 -8.099 0.903 1.00 53.43 C ATOM 0 H ALA A 5 8.508 -6.274 -0.225 1.00 61.12 H new ATOM 0 HA ALA A 5 11.383 -6.957 -0.446 1.00 71.32 H new ATOM 0 HB1 ALA A 5 10.808 -8.986 0.848 1.00 53.43 H new ATOM 0 HB2 ALA A 5 10.468 -7.499 1.765 1.00 53.43 H new ATOM 0 HB3 ALA A 5 9.135 -8.401 1.007 1.00 53.43 H new ATOM 68 N GLU A 6 8.855 -7.867 -2.189 1.00 35.24 N ATOM 69 CA GLU A 6 8.423 -8.607 -3.369 1.00 2.11 C ATOM 70 C GLU A 6 9.305 -8.277 -4.570 1.00 22.52 C ATOM 71 O GLU A 6 9.788 -9.172 -5.263 1.00 20.42 O ATOM 72 CB GLU A 6 6.962 -8.288 -3.692 1.00 41.24 C ATOM 73 CG GLU A 6 5.972 -9.229 -3.027 1.00 12.52 C ATOM 74 CD GLU A 6 5.505 -10.334 -3.953 1.00 74.32 C ATOM 75 OE1 GLU A 6 4.860 -10.018 -4.975 1.00 74.40 O ATOM 76 OE2 GLU A 6 5.783 -11.515 -3.657 1.00 2.23 O ATOM 0 H GLU A 6 8.198 -7.153 -1.874 1.00 35.24 H new ATOM 0 HA GLU A 6 8.515 -9.671 -3.153 1.00 2.11 H new ATOM 0 HB2 GLU A 6 6.745 -7.266 -3.381 1.00 41.24 H new ATOM 0 HB3 GLU A 6 6.820 -8.329 -4.772 1.00 41.24 H new ATOM 0 HG2 GLU A 6 6.434 -9.671 -2.144 1.00 12.52 H new ATOM 0 HG3 GLU A 6 5.109 -8.659 -2.684 1.00 12.52 H new ATOM 83 N ALA A 7 9.510 -6.986 -4.810 1.00 30.44 N ATOM 84 CA ALA A 7 10.334 -6.538 -5.925 1.00 42.10 C ATOM 85 C ALA A 7 11.688 -7.239 -5.924 1.00 22.42 C ATOM 86 O ALA A 7 12.252 -7.522 -6.981 1.00 71.34 O ATOM 87 CB ALA A 7 10.519 -5.029 -5.871 1.00 5.30 C ATOM 0 H ALA A 7 9.116 -6.232 -4.247 1.00 30.44 H new ATOM 0 HA ALA A 7 9.821 -6.798 -6.851 1.00 42.10 H new ATOM 0 HB1 ALA A 7 11.137 -4.708 -6.710 1.00 5.30 H new ATOM 0 HB2 ALA A 7 9.546 -4.541 -5.929 1.00 5.30 H new ATOM 0 HB3 ALA A 7 11.007 -4.756 -4.936 1.00 5.30 H new ATOM 93 N ILE A 8 12.205 -7.516 -4.731 1.00 72.44 N ATOM 94 CA ILE A 8 13.493 -8.185 -4.594 1.00 34.10 C ATOM 95 C ILE A 8 13.359 -9.687 -4.821 1.00 62.12 C ATOM 96 O ILE A 8 14.267 -10.328 -5.350 1.00 73.13 O ATOM 97 CB ILE A 8 14.108 -7.940 -3.204 1.00 25.43 C ATOM 98 CG1 ILE A 8 14.313 -6.442 -2.969 1.00 34.32 C ATOM 99 CG2 ILE A 8 15.427 -8.688 -3.070 1.00 11.45 C ATOM 100 CD1 ILE A 8 13.089 -5.745 -2.416 1.00 62.12 C ATOM 0 H ILE A 8 11.752 -7.288 -3.846 1.00 72.44 H new ATOM 0 HA ILE A 8 14.151 -7.763 -5.353 1.00 34.10 H new ATOM 0 HB ILE A 8 13.420 -8.316 -2.447 1.00 25.43 H new ATOM 0 HG12 ILE A 8 15.145 -6.301 -2.279 1.00 34.32 H new ATOM 0 HG13 ILE A 8 14.596 -5.970 -3.910 1.00 34.32 H new ATOM 0 HG21 ILE A 8 15.850 -8.505 -2.082 1.00 11.45 H new ATOM 0 HG22 ILE A 8 15.254 -9.756 -3.199 1.00 11.45 H new ATOM 0 HG23 ILE A 8 16.123 -8.339 -3.833 1.00 11.45 H new ATOM 0 HD11 ILE A 8 13.306 -4.686 -2.274 1.00 62.12 H new ATOM 0 HD12 ILE A 8 12.260 -5.855 -3.116 1.00 62.12 H new ATOM 0 HD13 ILE A 8 12.817 -6.191 -1.459 1.00 62.12 H new ATOM 112 N ALA A 9 12.220 -10.242 -4.419 1.00 45.01 N ATOM 113 CA ALA A 9 11.966 -11.668 -4.582 1.00 41.14 C ATOM 114 C ALA A 9 11.527 -11.988 -6.007 1.00 54.41 C ATOM 115 O ALA A 9 11.268 -13.143 -6.342 1.00 54.53 O ATOM 116 CB ALA A 9 10.914 -12.134 -3.586 1.00 44.24 C ATOM 0 H ALA A 9 11.459 -9.726 -3.978 1.00 45.01 H new ATOM 0 HA ALA A 9 12.896 -12.202 -4.388 1.00 41.14 H new ATOM 0 HB1 ALA A 9 10.734 -13.201 -3.719 1.00 44.24 H new ATOM 0 HB2 ALA A 9 11.267 -11.949 -2.571 1.00 44.24 H new ATOM 0 HB3 ALA A 9 9.987 -11.586 -3.753 1.00 44.24 H new ATOM 122 N ASN A 10 11.444 -10.956 -6.841 1.00 62.35 N ATOM 123 CA ASN A 10 11.034 -11.128 -8.231 1.00 4.14 C ATOM 124 C ASN A 10 12.218 -11.540 -9.100 1.00 63.20 C ATOM 125 O ASN A 10 12.045 -11.978 -10.238 1.00 22.41 O ATOM 126 CB ASN A 10 10.420 -9.833 -8.767 1.00 21.15 C ATOM 127 CG ASN A 10 9.327 -10.090 -9.785 1.00 73.44 C ATOM 128 OD1 ASN A 10 8.279 -10.650 -9.461 1.00 4.04 O ATOM 129 ND2 ASN A 10 9.566 -9.682 -11.026 1.00 43.20 N ATOM 0 H ASN A 10 11.655 -9.993 -6.579 1.00 62.35 H new ATOM 0 HA ASN A 10 10.286 -11.920 -8.268 1.00 4.14 H new ATOM 0 HB2 ASN A 10 10.011 -9.257 -7.937 1.00 21.15 H new ATOM 0 HB3 ASN A 10 11.201 -9.225 -9.223 1.00 21.15 H new ATOM 0 HD21 ASN A 10 8.867 -9.829 -11.754 1.00 43.20 H new ATOM 0 HD22 ASN A 10 10.448 -9.222 -11.251 1.00 43.20 H new ATOM 136 N THR A 11 13.423 -11.397 -8.556 1.00 61.43 N ATOM 137 CA THR A 11 14.636 -11.754 -9.281 1.00 40.03 C ATOM 138 C THR A 11 15.350 -12.925 -8.616 1.00 3.32 C ATOM 139 O THR A 11 16.095 -13.660 -9.264 1.00 32.41 O ATOM 140 CB THR A 11 15.606 -10.561 -9.374 1.00 62.22 C ATOM 141 OG1 THR A 11 16.759 -10.926 -10.141 1.00 51.14 O ATOM 142 CG2 THR A 11 16.037 -10.105 -7.988 1.00 53.45 C ATOM 0 H THR A 11 13.584 -11.036 -7.616 1.00 61.43 H new ATOM 0 HA THR A 11 14.330 -12.043 -10.286 1.00 40.03 H new ATOM 0 HB THR A 11 15.088 -9.737 -9.866 1.00 62.22 H new ATOM 0 HG1 THR A 11 17.370 -10.162 -10.197 1.00 51.14 H new ATOM 0 HG21 THR A 11 16.722 -9.262 -8.079 1.00 53.45 H new ATOM 0 HG22 THR A 11 15.160 -9.801 -7.416 1.00 53.45 H new ATOM 0 HG23 THR A 11 16.538 -10.925 -7.475 1.00 53.45 H new ATOM 150 N VAL A 12 15.119 -13.093 -7.318 1.00 15.23 N ATOM 151 CA VAL A 12 15.739 -14.176 -6.564 1.00 72.14 C ATOM 152 C VAL A 12 15.401 -15.532 -7.173 1.00 31.40 C ATOM 153 O VAL A 12 16.120 -16.510 -6.971 1.00 22.32 O ATOM 154 CB VAL A 12 15.293 -14.162 -5.090 1.00 53.32 C ATOM 155 CG1 VAL A 12 15.591 -12.812 -4.455 1.00 20.20 C ATOM 156 CG2 VAL A 12 13.813 -14.497 -4.978 1.00 62.54 C ATOM 0 H VAL A 12 14.506 -12.492 -6.766 1.00 15.23 H new ATOM 0 HA VAL A 12 16.816 -14.018 -6.611 1.00 72.14 H new ATOM 0 HB VAL A 12 15.857 -14.923 -4.551 1.00 53.32 H new ATOM 0 HG11 VAL A 12 15.269 -12.821 -3.414 1.00 20.20 H new ATOM 0 HG12 VAL A 12 16.662 -12.616 -4.502 1.00 20.20 H new ATOM 0 HG13 VAL A 12 15.055 -12.030 -4.994 1.00 20.20 H new ATOM 0 HG21 VAL A 12 13.515 -14.483 -3.930 1.00 62.54 H new ATOM 0 HG22 VAL A 12 13.230 -13.760 -5.531 1.00 62.54 H new ATOM 0 HG23 VAL A 12 13.632 -15.488 -5.393 1.00 62.54 H new ATOM 166 N GLN A 13 14.302 -15.583 -7.919 1.00 43.13 N ATOM 167 CA GLN A 13 13.869 -16.820 -8.558 1.00 21.25 C ATOM 168 C GLN A 13 15.007 -17.448 -9.356 1.00 73.01 C ATOM 169 O GLN A 13 15.205 -18.662 -9.323 1.00 20.11 O ATOM 170 CB GLN A 13 12.673 -16.555 -9.473 1.00 41.25 C ATOM 171 CG GLN A 13 11.416 -16.138 -8.727 1.00 41.42 C ATOM 172 CD GLN A 13 10.168 -16.807 -9.267 1.00 54.11 C ATOM 173 OE1 GLN A 13 10.216 -17.938 -9.752 1.00 12.31 O ATOM 174 NE2 GLN A 13 9.040 -16.110 -9.186 1.00 31.42 N ATOM 0 H GLN A 13 13.695 -14.782 -8.096 1.00 43.13 H new ATOM 0 HA GLN A 13 13.570 -17.518 -7.776 1.00 21.25 H new ATOM 0 HB2 GLN A 13 12.938 -15.774 -10.186 1.00 41.25 H new ATOM 0 HB3 GLN A 13 12.461 -17.455 -10.050 1.00 41.25 H new ATOM 0 HG2 GLN A 13 11.527 -16.383 -7.671 1.00 41.42 H new ATOM 0 HG3 GLN A 13 11.301 -15.056 -8.793 1.00 41.42 H new ATOM 0 HE21 GLN A 13 9.046 -15.176 -8.776 1.00 31.42 H new ATOM 0 HE22 GLN A 13 8.168 -16.509 -9.533 1.00 31.42 H new ATOM 183 N ALA A 14 15.751 -16.613 -10.073 1.00 52.45 N ATOM 184 CA ALA A 14 16.870 -17.086 -10.879 1.00 55.22 C ATOM 185 C ALA A 14 18.197 -16.580 -10.326 1.00 4.21 C ATOM 186 O ALA A 14 19.222 -17.252 -10.435 1.00 5.11 O ATOM 187 CB ALA A 14 16.699 -16.650 -12.327 1.00 74.30 C ATOM 0 H ALA A 14 15.599 -15.605 -10.112 1.00 52.45 H new ATOM 0 HA ALA A 14 16.881 -18.175 -10.838 1.00 55.22 H new ATOM 0 HB1 ALA A 14 17.542 -17.010 -12.917 1.00 74.30 H new ATOM 0 HB2 ALA A 14 15.773 -17.065 -12.725 1.00 74.30 H new ATOM 0 HB3 ALA A 14 16.659 -15.562 -12.377 1.00 74.30 H new ATOM 193 N ALA A 15 18.171 -15.391 -9.733 1.00 3.14 N ATOM 194 CA ALA A 15 19.373 -14.796 -9.161 1.00 50.22 C ATOM 195 C ALA A 15 19.762 -15.487 -7.859 1.00 31.12 C ATOM 196 O ALA A 15 20.939 -15.749 -7.613 1.00 11.12 O ATOM 197 CB ALA A 15 19.165 -13.307 -8.929 1.00 2.52 C ATOM 0 H ALA A 15 17.331 -14.821 -9.636 1.00 3.14 H new ATOM 0 HA ALA A 15 20.189 -14.932 -9.871 1.00 50.22 H new ATOM 0 HB1 ALA A 15 20.070 -12.875 -8.502 1.00 2.52 H new ATOM 0 HB2 ALA A 15 18.943 -12.818 -9.878 1.00 2.52 H new ATOM 0 HB3 ALA A 15 18.333 -13.159 -8.241 1.00 2.52 H new ATOM 203 N GLN A 16 18.766 -15.779 -7.029 1.00 12.13 N ATOM 204 CA GLN A 16 19.005 -16.439 -5.751 1.00 5.33 C ATOM 205 C GLN A 16 20.105 -15.728 -4.969 1.00 3.10 C ATOM 206 O GLN A 16 20.886 -16.364 -4.261 1.00 15.42 O ATOM 207 CB GLN A 16 19.386 -17.904 -5.972 1.00 42.55 C ATOM 208 CG GLN A 16 18.449 -18.640 -6.916 1.00 13.31 C ATOM 209 CD GLN A 16 18.878 -20.072 -7.165 1.00 43.04 C ATOM 210 OE1 GLN A 16 19.703 -20.621 -6.434 1.00 72.43 O ATOM 211 NE2 GLN A 16 18.320 -20.686 -8.202 1.00 40.43 N ATOM 0 H GLN A 16 17.786 -15.569 -7.219 1.00 12.13 H new ATOM 0 HA GLN A 16 18.084 -16.395 -5.170 1.00 5.33 H new ATOM 0 HB2 GLN A 16 20.400 -17.951 -6.370 1.00 42.55 H new ATOM 0 HB3 GLN A 16 19.397 -18.417 -5.010 1.00 42.55 H new ATOM 0 HG2 GLN A 16 17.442 -18.634 -6.500 1.00 13.31 H new ATOM 0 HG3 GLN A 16 18.405 -18.108 -7.866 1.00 13.31 H new ATOM 0 HE21 GLN A 16 17.641 -20.193 -8.781 1.00 40.43 H new ATOM 0 HE22 GLN A 16 18.571 -21.651 -8.419 1.00 40.43 H new ATOM 220 N GLN A 17 20.161 -14.407 -5.103 1.00 53.33 N ATOM 221 CA GLN A 17 21.166 -13.610 -4.410 1.00 22.41 C ATOM 222 C GLN A 17 22.558 -13.884 -4.969 1.00 63.33 C ATOM 223 O GLN A 17 23.538 -13.941 -4.225 1.00 12.41 O ATOM 224 CB GLN A 17 21.138 -13.909 -2.910 1.00 24.21 C ATOM 225 CG GLN A 17 19.735 -14.009 -2.335 1.00 74.24 C ATOM 226 CD GLN A 17 19.732 -14.227 -0.835 1.00 42.41 C ATOM 227 OE1 GLN A 17 19.048 -15.115 -0.326 1.00 13.41 O ATOM 228 NE2 GLN A 17 20.500 -13.415 -0.118 1.00 1.33 N ATOM 0 H GLN A 17 19.522 -13.866 -5.685 1.00 53.33 H new ATOM 0 HA GLN A 17 20.932 -12.557 -4.568 1.00 22.41 H new ATOM 0 HB2 GLN A 17 21.665 -14.845 -2.725 1.00 24.21 H new ATOM 0 HB3 GLN A 17 21.683 -13.127 -2.382 1.00 24.21 H new ATOM 0 HG2 GLN A 17 19.186 -13.096 -2.567 1.00 74.24 H new ATOM 0 HG3 GLN A 17 19.206 -14.830 -2.819 1.00 74.24 H new ATOM 0 HE21 GLN A 17 21.051 -12.692 -0.582 1.00 1.33 H new ATOM 0 HE22 GLN A 17 20.539 -13.514 0.896 1.00 1.33 H new ATOM 237 N HIS A 18 22.639 -14.054 -6.285 1.00 61.51 N ATOM 238 CA HIS A 18 23.912 -14.323 -6.945 1.00 1.54 C ATOM 239 C HIS A 18 24.603 -13.021 -7.341 1.00 24.33 C ATOM 240 O HIS A 18 25.607 -12.633 -6.742 1.00 14.11 O ATOM 241 CB HIS A 18 23.696 -15.196 -8.181 1.00 42.30 C ATOM 242 CG HIS A 18 23.665 -16.663 -7.880 1.00 42.43 C ATOM 243 ND1 HIS A 18 22.818 -17.544 -8.518 1.00 41.14 N ATOM 244 CD2 HIS A 18 24.385 -17.402 -7.004 1.00 71.24 C ATOM 245 CE1 HIS A 18 23.017 -18.762 -8.047 1.00 11.22 C ATOM 246 NE2 HIS A 18 23.963 -18.703 -7.127 1.00 61.21 N ATOM 0 H HIS A 18 21.838 -14.010 -6.915 1.00 61.51 H new ATOM 0 HA HIS A 18 24.553 -14.855 -6.242 1.00 1.54 H new ATOM 0 HB2 HIS A 18 22.758 -14.911 -8.657 1.00 42.30 H new ATOM 0 HB3 HIS A 18 24.491 -14.998 -8.899 1.00 42.30 H new ATOM 0 HD2 HIS A 18 25.149 -17.037 -6.333 1.00 71.24 H new ATOM 0 HE1 HIS A 18 22.495 -19.654 -8.361 1.00 11.22 H new ATOM 0 HE2 HIS A 18 24.322 -19.495 -6.594 1.00 61.21 H new ATOM 254 N ASP A 19 24.061 -12.353 -8.353 1.00 30.33 N ATOM 255 CA ASP A 19 24.625 -11.096 -8.829 1.00 3.44 C ATOM 256 C ASP A 19 24.606 -10.040 -7.727 1.00 72.15 C ATOM 257 O ASP A 19 25.420 -9.117 -7.724 1.00 51.24 O ATOM 258 CB ASP A 19 23.850 -10.593 -10.048 1.00 23.23 C ATOM 259 CG ASP A 19 24.719 -9.789 -10.995 1.00 11.01 C ATOM 260 OD1 ASP A 19 24.439 -8.586 -11.181 1.00 35.10 O ATOM 261 OD2 ASP A 19 25.680 -10.362 -11.549 1.00 74.24 O ATOM 0 H ASP A 19 23.231 -12.661 -8.860 1.00 30.33 H new ATOM 0 HA ASP A 19 25.661 -11.277 -9.117 1.00 3.44 H new ATOM 0 HB2 ASP A 19 23.426 -11.444 -10.582 1.00 23.23 H new ATOM 0 HB3 ASP A 19 23.014 -9.977 -9.715 1.00 23.23 H new ATOM 266 N SER A 20 23.670 -10.183 -6.794 1.00 51.24 N ATOM 267 CA SER A 20 23.541 -9.239 -5.690 1.00 40.14 C ATOM 268 C SER A 20 24.806 -9.224 -4.838 1.00 44.42 C ATOM 269 O SER A 20 25.215 -8.179 -4.332 1.00 1.43 O ATOM 270 CB SER A 20 22.333 -9.598 -4.823 1.00 52.22 C ATOM 271 OG SER A 20 22.594 -10.746 -4.035 1.00 0.13 O ATOM 0 H SER A 20 22.990 -10.943 -6.781 1.00 51.24 H new ATOM 0 HA SER A 20 23.395 -8.244 -6.110 1.00 40.14 H new ATOM 0 HB2 SER A 20 22.084 -8.758 -4.175 1.00 52.22 H new ATOM 0 HB3 SER A 20 21.466 -9.779 -5.459 1.00 52.22 H new ATOM 0 HG SER A 20 21.832 -10.916 -3.443 1.00 0.13 H new ATOM 277 N VAL A 21 25.423 -10.391 -4.684 1.00 72.31 N ATOM 278 CA VAL A 21 26.642 -10.514 -3.895 1.00 3.34 C ATOM 279 C VAL A 21 27.739 -9.602 -4.433 1.00 23.01 C ATOM 280 O VAL A 21 28.644 -9.201 -3.700 1.00 61.15 O ATOM 281 CB VAL A 21 27.158 -11.965 -3.879 1.00 73.02 C ATOM 282 CG1 VAL A 21 28.445 -12.066 -3.075 1.00 60.23 C ATOM 283 CG2 VAL A 21 26.096 -12.901 -3.321 1.00 62.05 C ATOM 0 H VAL A 21 25.098 -11.266 -5.096 1.00 72.31 H new ATOM 0 HA VAL A 21 26.391 -10.215 -2.877 1.00 3.34 H new ATOM 0 HB VAL A 21 27.374 -12.267 -4.904 1.00 73.02 H new ATOM 0 HG11 VAL A 21 28.794 -13.099 -3.075 1.00 60.23 H new ATOM 0 HG12 VAL A 21 29.205 -11.426 -3.523 1.00 60.23 H new ATOM 0 HG13 VAL A 21 28.260 -11.746 -2.050 1.00 60.23 H new ATOM 0 HG21 VAL A 21 26.477 -13.922 -3.317 1.00 62.05 H new ATOM 0 HG22 VAL A 21 25.847 -12.603 -2.303 1.00 62.05 H new ATOM 0 HG23 VAL A 21 25.203 -12.850 -3.943 1.00 62.05 H new ATOM 293 N LYS A 22 27.653 -9.277 -5.718 1.00 70.14 N ATOM 294 CA LYS A 22 28.637 -8.411 -6.357 1.00 12.32 C ATOM 295 C LYS A 22 28.081 -7.003 -6.546 1.00 33.00 C ATOM 296 O LYS A 22 28.824 -6.021 -6.512 1.00 72.22 O ATOM 297 CB LYS A 22 29.056 -8.991 -7.709 1.00 42.14 C ATOM 298 CG LYS A 22 30.483 -8.647 -8.103 1.00 35.34 C ATOM 299 CD LYS A 22 30.553 -7.322 -8.843 1.00 20.14 C ATOM 300 CE LYS A 22 31.720 -7.289 -9.817 1.00 62.43 C ATOM 301 NZ LYS A 22 31.858 -5.960 -10.473 1.00 41.42 N ATOM 0 H LYS A 22 26.911 -9.601 -6.338 1.00 70.14 H new ATOM 0 HA LYS A 22 29.510 -8.354 -5.707 1.00 12.32 H new ATOM 0 HB2 LYS A 22 28.948 -10.075 -7.679 1.00 42.14 H new ATOM 0 HB3 LYS A 22 28.377 -8.624 -8.479 1.00 42.14 H new ATOM 0 HG2 LYS A 22 31.107 -8.600 -7.210 1.00 35.34 H new ATOM 0 HG3 LYS A 22 30.888 -9.439 -8.733 1.00 35.34 H new ATOM 0 HD2 LYS A 22 29.621 -7.157 -9.384 1.00 20.14 H new ATOM 0 HD3 LYS A 22 30.654 -6.508 -8.125 1.00 20.14 H new ATOM 0 HE2 LYS A 22 32.642 -7.530 -9.287 1.00 62.43 H new ATOM 0 HE3 LYS A 22 31.580 -8.057 -10.578 1.00 62.43 H new ATOM 0 HZ1 LYS A 22 32.665 -5.979 -11.129 1.00 41.42 H new ATOM 0 HZ2 LYS A 22 30.988 -5.741 -11.000 1.00 41.42 H new ATOM 0 HZ3 LYS A 22 32.018 -5.230 -9.749 1.00 41.42 H new ATOM 315 N LEU A 23 26.770 -6.911 -6.744 1.00 23.24 N ATOM 316 CA LEU A 23 26.114 -5.623 -6.937 1.00 0.35 C ATOM 317 C LEU A 23 24.616 -5.730 -6.672 1.00 54.21 C ATOM 318 O LEU A 23 23.850 -6.144 -7.541 1.00 54.32 O ATOM 319 CB LEU A 23 26.357 -5.112 -8.358 1.00 5.13 C ATOM 320 CG LEU A 23 26.354 -3.593 -8.535 1.00 33.11 C ATOM 321 CD1 LEU A 23 24.988 -3.019 -8.191 1.00 60.04 C ATOM 322 CD2 LEU A 23 27.435 -2.953 -7.676 1.00 33.31 C ATOM 0 H LEU A 23 26.141 -7.713 -6.775 1.00 23.24 H new ATOM 0 HA LEU A 23 26.541 -4.916 -6.226 1.00 0.35 H new ATOM 0 HB2 LEU A 23 27.318 -5.496 -8.701 1.00 5.13 H new ATOM 0 HB3 LEU A 23 25.593 -5.535 -9.010 1.00 5.13 H new ATOM 0 HG LEU A 23 26.568 -3.368 -9.580 1.00 33.11 H new ATOM 0 HD11 LEU A 23 25.004 -1.937 -8.323 1.00 60.04 H new ATOM 0 HD12 LEU A 23 24.235 -3.453 -8.848 1.00 60.04 H new ATOM 0 HD13 LEU A 23 24.745 -3.255 -7.155 1.00 60.04 H new ATOM 0 HD21 LEU A 23 27.418 -1.872 -7.815 1.00 33.31 H new ATOM 0 HD22 LEU A 23 27.252 -3.187 -6.627 1.00 33.31 H new ATOM 0 HD23 LEU A 23 28.410 -3.341 -7.970 1.00 33.31 H new ATOM 334 N GLY A 24 24.204 -5.351 -5.466 1.00 21.43 N ATOM 335 CA GLY A 24 22.799 -5.410 -5.109 1.00 74.50 C ATOM 336 C GLY A 24 22.553 -5.048 -3.658 1.00 20.12 C ATOM 337 O GLY A 24 21.994 -5.839 -2.898 1.00 33.52 O ATOM 0 H GLY A 24 24.819 -5.004 -4.730 1.00 21.43 H new ATOM 0 HA2 GLY A 24 22.236 -4.732 -5.750 1.00 74.50 H new ATOM 0 HA3 GLY A 24 22.421 -6.415 -5.299 1.00 74.50 H new ATOM 341 N THR A 25 22.973 -3.848 -3.270 1.00 24.14 N ATOM 342 CA THR A 25 22.799 -3.383 -1.899 1.00 71.44 C ATOM 343 C THR A 25 21.327 -3.377 -1.504 1.00 74.22 C ATOM 344 O THR A 25 20.989 -3.504 -0.327 1.00 44.31 O ATOM 345 CB THR A 25 23.376 -1.968 -1.708 1.00 71.03 C ATOM 346 OG1 THR A 25 23.226 -1.558 -0.345 1.00 1.15 O ATOM 347 CG2 THR A 25 22.679 -0.972 -2.622 1.00 51.43 C ATOM 0 H THR A 25 23.436 -3.180 -3.886 1.00 24.14 H new ATOM 0 HA THR A 25 23.342 -4.078 -1.258 1.00 71.44 H new ATOM 0 HB THR A 25 24.435 -1.993 -1.965 1.00 71.03 H new ATOM 0 HG1 THR A 25 23.597 -0.658 -0.231 1.00 1.15 H new ATOM 0 HG21 THR A 25 23.103 0.020 -2.469 1.00 51.43 H new ATOM 0 HG22 THR A 25 22.820 -1.271 -3.661 1.00 51.43 H new ATOM 0 HG23 THR A 25 21.614 -0.951 -2.392 1.00 51.43 H new ATOM 355 N SER A 26 20.453 -3.230 -2.495 1.00 42.04 N ATOM 356 CA SER A 26 19.016 -3.204 -2.250 1.00 60.33 C ATOM 357 C SER A 26 18.396 -4.574 -2.511 1.00 0.15 C ATOM 358 O SER A 26 17.215 -4.680 -2.842 1.00 52.51 O ATOM 359 CB SER A 26 18.345 -2.152 -3.135 1.00 1.21 C ATOM 360 OG SER A 26 18.970 -0.889 -2.988 1.00 1.52 O ATOM 0 H SER A 26 20.715 -3.127 -3.475 1.00 42.04 H new ATOM 0 HA SER A 26 18.855 -2.944 -1.204 1.00 60.33 H new ATOM 0 HB2 SER A 26 18.392 -2.466 -4.178 1.00 1.21 H new ATOM 0 HB3 SER A 26 17.290 -2.072 -2.874 1.00 1.21 H new ATOM 0 HG SER A 26 18.524 -0.234 -3.565 1.00 1.52 H new ATOM 366 N ILE A 27 19.202 -5.619 -2.358 1.00 35.51 N ATOM 367 CA ILE A 27 18.733 -6.982 -2.575 1.00 73.40 C ATOM 368 C ILE A 27 19.297 -7.932 -1.524 1.00 10.03 C ATOM 369 O ILE A 27 18.588 -8.796 -1.008 1.00 23.41 O ATOM 370 CB ILE A 27 19.121 -7.495 -3.975 1.00 13.04 C ATOM 371 CG1 ILE A 27 18.547 -6.576 -5.055 1.00 43.02 C ATOM 372 CG2 ILE A 27 18.631 -8.922 -4.171 1.00 11.14 C ATOM 373 CD1 ILE A 27 19.538 -5.554 -5.567 1.00 51.21 C ATOM 0 H ILE A 27 20.182 -5.548 -2.085 1.00 35.51 H new ATOM 0 HA ILE A 27 17.646 -6.958 -2.494 1.00 73.40 H new ATOM 0 HB ILE A 27 20.208 -7.490 -4.060 1.00 13.04 H new ATOM 0 HG12 ILE A 27 18.199 -7.183 -5.891 1.00 43.02 H new ATOM 0 HG13 ILE A 27 17.676 -6.057 -4.654 1.00 43.02 H new ATOM 0 HG21 ILE A 27 18.913 -9.270 -5.165 1.00 11.14 H new ATOM 0 HG22 ILE A 27 19.083 -9.568 -3.418 1.00 11.14 H new ATOM 0 HG23 ILE A 27 17.546 -8.951 -4.070 1.00 11.14 H new ATOM 0 HD11 ILE A 27 19.063 -4.937 -6.330 1.00 51.21 H new ATOM 0 HD12 ILE A 27 19.867 -4.922 -4.742 1.00 51.21 H new ATOM 0 HD13 ILE A 27 20.398 -6.066 -5.998 1.00 51.21 H new ATOM 385 N VAL A 28 20.578 -7.764 -1.209 1.00 35.10 N ATOM 386 CA VAL A 28 21.237 -8.604 -0.217 1.00 23.15 C ATOM 387 C VAL A 28 20.778 -8.252 1.194 1.00 60.20 C ATOM 388 O VAL A 28 20.820 -9.087 2.098 1.00 51.01 O ATOM 389 CB VAL A 28 22.769 -8.467 -0.295 1.00 24.42 C ATOM 390 CG1 VAL A 28 23.269 -8.845 -1.681 1.00 23.22 C ATOM 391 CG2 VAL A 28 23.197 -7.053 0.068 1.00 71.30 C ATOM 0 H VAL A 28 21.179 -7.054 -1.627 1.00 35.10 H new ATOM 0 HA VAL A 28 20.959 -9.634 -0.440 1.00 23.15 H new ATOM 0 HB VAL A 28 23.215 -9.153 0.425 1.00 24.42 H new ATOM 0 HG11 VAL A 28 24.354 -8.742 -1.717 1.00 23.22 H new ATOM 0 HG12 VAL A 28 22.995 -9.878 -1.898 1.00 23.22 H new ATOM 0 HG13 VAL A 28 22.817 -8.187 -2.423 1.00 23.22 H new ATOM 0 HG21 VAL A 28 24.282 -6.975 0.008 1.00 71.30 H new ATOM 0 HG22 VAL A 28 22.743 -6.346 -0.626 1.00 71.30 H new ATOM 0 HG23 VAL A 28 22.873 -6.824 1.083 1.00 71.30 H new ATOM 401 N ASP A 29 20.339 -7.011 1.375 1.00 65.40 N ATOM 402 CA ASP A 29 19.870 -6.548 2.676 1.00 62.42 C ATOM 403 C ASP A 29 18.351 -6.415 2.689 1.00 34.23 C ATOM 404 O ASP A 29 17.799 -5.563 3.386 1.00 52.20 O ATOM 405 CB ASP A 29 20.515 -5.207 3.027 1.00 43.24 C ATOM 406 CG ASP A 29 22.030 -5.263 2.981 1.00 33.23 C ATOM 407 OD1 ASP A 29 22.651 -4.246 2.607 1.00 33.11 O ATOM 408 OD2 ASP A 29 22.594 -6.324 3.321 1.00 51.02 O ATOM 0 H ASP A 29 20.298 -6.308 0.637 1.00 65.40 H new ATOM 0 HA ASP A 29 20.159 -7.287 3.423 1.00 62.42 H new ATOM 0 HB2 ASP A 29 20.161 -4.444 2.333 1.00 43.24 H new ATOM 0 HB3 ASP A 29 20.196 -4.903 4.024 1.00 43.24 H new ATOM 413 N ILE A 30 17.681 -7.262 1.915 1.00 54.22 N ATOM 414 CA ILE A 30 16.225 -7.238 1.838 1.00 22.11 C ATOM 415 C ILE A 30 15.643 -8.637 2.010 1.00 11.11 C ATOM 416 O ILE A 30 14.619 -8.818 2.669 1.00 74.13 O ATOM 417 CB ILE A 30 15.742 -6.654 0.498 1.00 75.13 C ATOM 418 CG1 ILE A 30 16.287 -5.237 0.307 1.00 34.24 C ATOM 419 CG2 ILE A 30 14.221 -6.655 0.437 1.00 23.22 C ATOM 420 CD1 ILE A 30 15.800 -4.257 1.352 1.00 22.30 C ATOM 0 H ILE A 30 18.123 -7.973 1.332 1.00 54.22 H new ATOM 0 HA ILE A 30 15.876 -6.600 2.650 1.00 22.11 H new ATOM 0 HB ILE A 30 16.119 -7.280 -0.311 1.00 75.13 H new ATOM 0 HG12 ILE A 30 17.376 -5.269 0.330 1.00 34.24 H new ATOM 0 HG13 ILE A 30 16.000 -4.876 -0.680 1.00 34.24 H new ATOM 0 HG21 ILE A 30 13.895 -6.239 -0.516 1.00 23.22 H new ATOM 0 HG22 ILE A 30 13.854 -7.677 0.532 1.00 23.22 H new ATOM 0 HG23 ILE A 30 13.824 -6.050 1.252 1.00 23.22 H new ATOM 0 HD11 ILE A 30 16.226 -3.273 1.155 1.00 22.30 H new ATOM 0 HD12 ILE A 30 14.712 -4.196 1.315 1.00 22.30 H new ATOM 0 HD13 ILE A 30 16.110 -4.595 2.341 1.00 22.30 H new ATOM 432 N VAL A 31 16.304 -9.625 1.415 1.00 51.44 N ATOM 433 CA VAL A 31 15.854 -11.009 1.504 1.00 11.50 C ATOM 434 C VAL A 31 16.285 -11.642 2.822 1.00 71.42 C ATOM 435 O VAL A 31 15.671 -12.600 3.292 1.00 40.22 O ATOM 436 CB VAL A 31 16.401 -11.853 0.338 1.00 51.03 C ATOM 437 CG1 VAL A 31 15.870 -11.336 -0.991 1.00 23.02 C ATOM 438 CG2 VAL A 31 17.922 -11.855 0.349 1.00 0.23 C ATOM 0 H VAL A 31 17.153 -9.492 0.866 1.00 51.44 H new ATOM 0 HA VAL A 31 14.765 -10.993 1.451 1.00 11.50 H new ATOM 0 HB VAL A 31 16.058 -12.880 0.464 1.00 51.03 H new ATOM 0 HG11 VAL A 31 16.267 -11.945 -1.803 1.00 23.02 H new ATOM 0 HG12 VAL A 31 14.781 -11.392 -0.994 1.00 23.02 H new ATOM 0 HG13 VAL A 31 16.180 -10.300 -1.129 1.00 23.02 H new ATOM 0 HG21 VAL A 31 18.291 -12.456 -0.482 1.00 0.23 H new ATOM 0 HG22 VAL A 31 18.288 -10.833 0.248 1.00 0.23 H new ATOM 0 HG23 VAL A 31 18.279 -12.277 1.289 1.00 0.23 H new ATOM 448 N ALA A 32 17.345 -11.101 3.414 1.00 75.22 N ATOM 449 CA ALA A 32 17.857 -11.612 4.679 1.00 35.13 C ATOM 450 C ALA A 32 17.707 -10.578 5.790 1.00 41.33 C ATOM 451 O ALA A 32 17.484 -10.925 6.949 1.00 60.25 O ATOM 452 CB ALA A 32 19.314 -12.024 4.531 1.00 11.44 C ATOM 0 H ALA A 32 17.866 -10.309 3.037 1.00 75.22 H new ATOM 0 HA ALA A 32 17.270 -12.488 4.953 1.00 35.13 H new ATOM 0 HB1 ALA A 32 19.683 -12.404 5.484 1.00 11.44 H new ATOM 0 HB2 ALA A 32 19.397 -12.803 3.773 1.00 11.44 H new ATOM 0 HB3 ALA A 32 19.907 -11.161 4.230 1.00 11.44 H new ATOM 458 N ASN A 33 17.832 -9.305 5.427 1.00 22.14 N ATOM 459 CA ASN A 33 17.712 -8.220 6.394 1.00 1.22 C ATOM 460 C ASN A 33 16.305 -7.631 6.379 1.00 52.21 C ATOM 461 O ASN A 33 15.603 -7.646 7.389 1.00 3.54 O ATOM 462 CB ASN A 33 18.738 -7.125 6.094 1.00 64.43 C ATOM 463 CG ASN A 33 20.004 -7.278 6.915 1.00 30.41 C ATOM 464 OD1 ASN A 33 20.834 -8.146 6.641 1.00 11.54 O ATOM 465 ND2 ASN A 33 20.157 -6.434 7.929 1.00 71.23 N ATOM 0 H ASN A 33 18.016 -9.000 4.471 1.00 22.14 H new ATOM 0 HA ASN A 33 17.906 -8.628 7.386 1.00 1.22 H new ATOM 0 HB2 ASN A 33 18.991 -7.148 5.034 1.00 64.43 H new ATOM 0 HB3 ASN A 33 18.294 -6.150 6.294 1.00 64.43 H new ATOM 0 HD21 ASN A 33 20.988 -6.489 8.518 1.00 71.23 H new ATOM 0 HD22 ASN A 33 19.443 -5.731 8.119 1.00 71.23 H new ATOM 472 N GLY A 34 15.898 -7.113 5.224 1.00 42.14 N ATOM 473 CA GLY A 34 14.577 -6.527 5.098 1.00 53.33 C ATOM 474 C GLY A 34 13.473 -7.505 5.447 1.00 12.13 C ATOM 475 O GLY A 34 12.386 -7.103 5.863 1.00 71.20 O ATOM 0 H GLY A 34 16.460 -7.089 4.373 1.00 42.14 H new ATOM 0 HA2 GLY A 34 14.506 -5.656 5.749 1.00 53.33 H new ATOM 0 HA3 GLY A 34 14.436 -6.174 4.077 1.00 53.33 H new ATOM 479 N VAL A 35 13.750 -8.794 5.277 1.00 5.32 N ATOM 480 CA VAL A 35 12.772 -9.833 5.577 1.00 4.41 C ATOM 481 C VAL A 35 12.387 -9.816 7.052 1.00 3.51 C ATOM 482 O VAL A 35 11.316 -10.287 7.430 1.00 20.53 O ATOM 483 CB VAL A 35 13.309 -11.230 5.214 1.00 74.01 C ATOM 484 CG1 VAL A 35 14.405 -11.650 6.181 1.00 12.55 C ATOM 485 CG2 VAL A 35 12.178 -12.248 5.203 1.00 50.34 C ATOM 0 H VAL A 35 14.644 -9.144 4.933 1.00 5.32 H new ATOM 0 HA VAL A 35 11.890 -9.622 4.972 1.00 4.41 H new ATOM 0 HB VAL A 35 13.739 -11.186 4.213 1.00 74.01 H new ATOM 0 HG11 VAL A 35 14.772 -12.640 5.908 1.00 12.55 H new ATOM 0 HG12 VAL A 35 15.225 -10.934 6.135 1.00 12.55 H new ATOM 0 HG13 VAL A 35 14.005 -11.678 7.194 1.00 12.55 H new ATOM 0 HG21 VAL A 35 12.575 -13.230 4.945 1.00 50.34 H new ATOM 0 HG22 VAL A 35 11.718 -12.291 6.190 1.00 50.34 H new ATOM 0 HG23 VAL A 35 11.430 -11.953 4.466 1.00 50.34 H new ATOM 495 N GLY A 36 13.269 -9.267 7.882 1.00 25.23 N ATOM 496 CA GLY A 36 13.004 -9.198 9.307 1.00 33.23 C ATOM 497 C GLY A 36 11.889 -8.227 9.643 1.00 62.02 C ATOM 498 O GLY A 36 11.423 -8.174 10.782 1.00 63.41 O ATOM 0 H GLY A 36 14.162 -8.869 7.593 1.00 25.23 H new ATOM 0 HA2 GLY A 36 12.740 -10.190 9.673 1.00 33.23 H new ATOM 0 HA3 GLY A 36 13.913 -8.897 9.828 1.00 33.23 H new ATOM 502 N LEU A 37 11.461 -7.455 8.650 1.00 1.34 N ATOM 503 CA LEU A 37 10.395 -6.478 8.846 1.00 32.40 C ATOM 504 C LEU A 37 9.027 -7.113 8.616 1.00 11.23 C ATOM 505 O LEU A 37 8.061 -6.802 9.315 1.00 41.23 O ATOM 506 CB LEU A 37 10.584 -5.291 7.901 1.00 42.23 C ATOM 507 CG LEU A 37 10.502 -3.904 8.540 1.00 35.31 C ATOM 508 CD1 LEU A 37 11.850 -3.500 9.115 1.00 62.30 C ATOM 509 CD2 LEU A 37 10.023 -2.877 7.525 1.00 50.41 C ATOM 0 H LEU A 37 11.835 -7.486 7.702 1.00 1.34 H new ATOM 0 HA LEU A 37 10.444 -6.125 9.876 1.00 32.40 H new ATOM 0 HB2 LEU A 37 11.556 -5.389 7.417 1.00 42.23 H new ATOM 0 HB3 LEU A 37 9.829 -5.353 7.117 1.00 42.23 H new ATOM 0 HG LEU A 37 9.780 -3.943 9.356 1.00 35.31 H new ATOM 0 HD11 LEU A 37 11.772 -2.510 9.565 1.00 62.30 H new ATOM 0 HD12 LEU A 37 12.153 -4.221 9.874 1.00 62.30 H new ATOM 0 HD13 LEU A 37 12.594 -3.478 8.318 1.00 62.30 H new ATOM 0 HD21 LEU A 37 9.971 -1.896 7.997 1.00 50.41 H new ATOM 0 HD22 LEU A 37 10.720 -2.840 6.688 1.00 50.41 H new ATOM 0 HD23 LEU A 37 9.034 -3.158 7.162 1.00 50.41 H new ATOM 521 N LEU A 38 8.952 -8.005 7.635 1.00 54.11 N ATOM 522 CA LEU A 38 7.702 -8.686 7.314 1.00 0.10 C ATOM 523 C LEU A 38 7.698 -10.106 7.870 1.00 34.21 C ATOM 524 O LEU A 38 6.717 -10.836 7.729 1.00 64.13 O ATOM 525 CB LEU A 38 7.490 -8.718 5.799 1.00 23.34 C ATOM 526 CG LEU A 38 7.902 -10.010 5.092 1.00 50.34 C ATOM 527 CD1 LEU A 38 7.552 -9.943 3.613 1.00 3.21 C ATOM 528 CD2 LEU A 38 9.390 -10.269 5.279 1.00 73.35 C ATOM 0 H LEU A 38 9.742 -8.274 7.048 1.00 54.11 H new ATOM 0 HA LEU A 38 6.885 -8.132 7.777 1.00 0.10 H new ATOM 0 HB2 LEU A 38 6.435 -8.537 5.596 1.00 23.34 H new ATOM 0 HB3 LEU A 38 8.046 -7.892 5.357 1.00 23.34 H new ATOM 0 HG LEU A 38 7.351 -10.838 5.538 1.00 50.34 H new ATOM 0 HD11 LEU A 38 7.852 -10.871 3.126 1.00 3.21 H new ATOM 0 HD12 LEU A 38 6.477 -9.805 3.499 1.00 3.21 H new ATOM 0 HD13 LEU A 38 8.076 -9.105 3.153 1.00 3.21 H new ATOM 0 HD21 LEU A 38 9.665 -11.192 4.769 1.00 73.35 H new ATOM 0 HD22 LEU A 38 9.959 -9.439 4.860 1.00 73.35 H new ATOM 0 HD23 LEU A 38 9.613 -10.361 6.342 1.00 73.35 H new ATOM 540 N GLY A 39 8.800 -10.491 8.505 1.00 24.25 N ATOM 541 CA GLY A 39 8.902 -11.822 9.075 1.00 11.04 C ATOM 542 C GLY A 39 7.891 -12.058 10.180 1.00 61.30 C ATOM 543 O GLY A 39 7.467 -13.191 10.413 1.00 43.33 O ATOM 0 H GLY A 39 9.625 -9.905 8.635 1.00 24.25 H new ATOM 0 HA2 GLY A 39 8.756 -12.563 8.289 1.00 11.04 H new ATOM 0 HA3 GLY A 39 9.908 -11.969 9.469 1.00 11.04 H new ATOM 547 N LYS A 40 7.504 -10.987 10.865 1.00 71.45 N ATOM 548 CA LYS A 40 6.537 -11.082 11.952 1.00 72.04 C ATOM 549 C LYS A 40 5.110 -10.985 11.421 1.00 42.14 C ATOM 550 O LYS A 40 4.177 -11.527 12.015 1.00 64.21 O ATOM 551 CB LYS A 40 6.786 -9.977 12.981 1.00 54.03 C ATOM 552 CG LYS A 40 8.031 -10.198 13.821 1.00 4.30 C ATOM 553 CD LYS A 40 7.907 -11.440 14.687 1.00 11.13 C ATOM 554 CE LYS A 40 8.966 -11.467 15.778 1.00 25.22 C ATOM 555 NZ LYS A 40 10.275 -11.964 15.268 1.00 14.35 N ATOM 0 H LYS A 40 7.846 -10.043 10.686 1.00 71.45 H new ATOM 0 HA LYS A 40 6.662 -12.052 12.432 1.00 72.04 H new ATOM 0 HB2 LYS A 40 6.872 -9.022 12.463 1.00 54.03 H new ATOM 0 HB3 LYS A 40 5.921 -9.905 13.640 1.00 54.03 H new ATOM 0 HG2 LYS A 40 8.899 -10.294 13.168 1.00 4.30 H new ATOM 0 HG3 LYS A 40 8.203 -9.328 14.454 1.00 4.30 H new ATOM 0 HD2 LYS A 40 6.916 -11.472 15.140 1.00 11.13 H new ATOM 0 HD3 LYS A 40 8.002 -12.330 14.065 1.00 11.13 H new ATOM 0 HE2 LYS A 40 9.092 -10.464 16.187 1.00 25.22 H new ATOM 0 HE3 LYS A 40 8.629 -12.104 16.596 1.00 25.22 H new ATOM 0 HZ1 LYS A 40 10.970 -11.967 16.041 1.00 14.35 H new ATOM 0 HZ2 LYS A 40 10.160 -12.930 14.901 1.00 14.35 H new ATOM 0 HZ3 LYS A 40 10.609 -11.341 14.505 1.00 14.35 H new ATOM 569 N LEU A 41 4.947 -10.293 10.299 1.00 43.43 N ATOM 570 CA LEU A 41 3.634 -10.126 9.686 1.00 13.13 C ATOM 571 C LEU A 41 3.128 -11.447 9.115 1.00 14.43 C ATOM 572 O LEU A 41 1.921 -11.677 9.031 1.00 41.23 O ATOM 573 CB LEU A 41 3.695 -9.069 8.582 1.00 75.53 C ATOM 574 CG LEU A 41 3.434 -7.627 9.017 1.00 23.14 C ATOM 575 CD1 LEU A 41 4.193 -6.655 8.127 1.00 25.43 C ATOM 576 CD2 LEU A 41 1.943 -7.323 8.992 1.00 25.02 C ATOM 0 H LEU A 41 5.708 -9.838 9.795 1.00 43.43 H new ATOM 0 HA LEU A 41 2.939 -9.795 10.458 1.00 13.13 H new ATOM 0 HB2 LEU A 41 4.680 -9.114 8.118 1.00 75.53 H new ATOM 0 HB3 LEU A 41 2.968 -9.333 7.814 1.00 75.53 H new ATOM 0 HG LEU A 41 3.792 -7.506 10.040 1.00 23.14 H new ATOM 0 HD11 LEU A 41 3.995 -5.634 8.452 1.00 25.43 H new ATOM 0 HD12 LEU A 41 5.262 -6.857 8.196 1.00 25.43 H new ATOM 0 HD13 LEU A 41 3.867 -6.777 7.094 1.00 25.43 H new ATOM 0 HD21 LEU A 41 1.777 -6.292 9.305 1.00 25.02 H new ATOM 0 HD22 LEU A 41 1.560 -7.462 7.981 1.00 25.02 H new ATOM 0 HD23 LEU A 41 1.423 -7.997 9.673 1.00 25.02 H new ATOM 588 N PHE A 42 4.058 -12.312 8.726 1.00 32.44 N ATOM 589 CA PHE A 42 3.706 -13.611 8.165 1.00 62.35 C ATOM 590 C PHE A 42 4.241 -14.744 9.036 1.00 13.35 C ATOM 591 O PHE A 42 3.477 -15.449 9.695 1.00 51.43 O ATOM 592 CB PHE A 42 4.258 -13.742 6.744 1.00 65.44 C ATOM 593 CG PHE A 42 3.629 -12.792 5.766 1.00 73.13 C ATOM 594 CD1 PHE A 42 2.732 -13.250 4.813 1.00 25.15 C ATOM 595 CD2 PHE A 42 3.933 -11.441 5.798 1.00 4.23 C ATOM 596 CE1 PHE A 42 2.151 -12.378 3.912 1.00 32.33 C ATOM 597 CE2 PHE A 42 3.355 -10.564 4.900 1.00 33.30 C ATOM 598 CZ PHE A 42 2.463 -11.034 3.955 1.00 2.21 C ATOM 0 H PHE A 42 5.061 -12.137 8.789 1.00 32.44 H new ATOM 0 HA PHE A 42 2.619 -13.683 8.134 1.00 62.35 H new ATOM 0 HB2 PHE A 42 5.334 -13.570 6.764 1.00 65.44 H new ATOM 0 HB3 PHE A 42 4.104 -14.763 6.396 1.00 65.44 H new ATOM 0 HD1 PHE A 42 2.484 -14.301 4.774 1.00 25.15 H new ATOM 0 HD2 PHE A 42 4.630 -11.068 6.534 1.00 4.23 H new ATOM 0 HE1 PHE A 42 1.454 -12.748 3.175 1.00 32.33 H new ATOM 0 HE2 PHE A 42 3.600 -9.513 4.937 1.00 33.30 H new ATOM 0 HZ PHE A 42 2.011 -10.351 3.251 1.00 2.21 H new ATOM 608 N GLY A 43 5.560 -14.912 9.035 1.00 73.22 N ATOM 609 CA GLY A 43 6.175 -15.960 9.828 1.00 34.30 C ATOM 610 C GLY A 43 7.407 -16.542 9.165 1.00 44.23 C ATOM 611 O GLY A 43 7.314 -17.498 8.394 1.00 3.33 O ATOM 0 H GLY A 43 6.213 -14.341 8.499 1.00 73.22 H new ATOM 0 HA2 GLY A 43 6.447 -15.560 10.805 1.00 34.30 H new ATOM 0 HA3 GLY A 43 5.449 -16.755 10.000 1.00 34.30 H new ATOM 615 N PHE A 44 8.566 -15.963 9.462 1.00 21.24 N ATOM 616 CA PHE A 44 9.823 -16.428 8.887 1.00 32.22 C ATOM 617 C PHE A 44 10.870 -16.649 9.975 1.00 71.32 C ATOM 618 O PHE A 44 12.052 -16.826 9.685 1.00 45.55 O ATOM 619 CB PHE A 44 10.343 -15.420 7.861 1.00 54.53 C ATOM 620 CG PHE A 44 9.556 -15.407 6.581 1.00 12.33 C ATOM 621 CD1 PHE A 44 9.239 -16.591 5.936 1.00 53.13 C ATOM 622 CD2 PHE A 44 9.134 -14.210 6.024 1.00 31.40 C ATOM 623 CE1 PHE A 44 8.514 -16.583 4.758 1.00 5.24 C ATOM 624 CE2 PHE A 44 8.409 -14.196 4.847 1.00 21.03 C ATOM 625 CZ PHE A 44 8.100 -15.384 4.213 1.00 1.50 C ATOM 0 H PHE A 44 8.661 -15.171 10.098 1.00 21.24 H new ATOM 0 HA PHE A 44 9.636 -17.379 8.389 1.00 32.22 H new ATOM 0 HB2 PHE A 44 10.323 -14.423 8.301 1.00 54.53 H new ATOM 0 HB3 PHE A 44 11.385 -15.648 7.635 1.00 54.53 H new ATOM 0 HD1 PHE A 44 9.562 -17.531 6.358 1.00 53.13 H new ATOM 0 HD2 PHE A 44 9.374 -13.278 6.515 1.00 31.40 H new ATOM 0 HE1 PHE A 44 8.272 -17.513 4.265 1.00 5.24 H new ATOM 0 HE2 PHE A 44 8.084 -13.257 4.423 1.00 21.03 H new ATOM 0 HZ PHE A 44 7.535 -15.375 3.292 1.00 1.50 H new TER 635 PHE A 44