USER MOD reduce.3.24.130724 H: found=0, std=0, add=331, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 331 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 NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD NoAdj-H: A 39 HIS HD1 : A 39 HIS ND1 : A 101 ZNZN :(H bumps) USER MOD Single : A 1 ASN : amide:sc= 0.299 K(o=0.3,f=-4.7!) USER MOD Single : A 1 ASN N :NH3+ -161:sc= 0.56 (180deg=0.32) USER MOD Single : A 3 ASN : amide:sc= -0.128 X(o=-0.13,f=-0.13) USER MOD Single : A 5 GLN :FLIP amide:sc= 0 F(o=-0.96,f=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN :FLIP amide:sc= -0.156 F(o=-0.79,f=-0.16) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ -157:sc= -0.448 (180deg=-2.41!) USER MOD Single : A 25 LYS NZ :NH3+ -134:sc= 1 (180deg=0.0406) USER MOD Single : A 30 THR OG1 : rot -146:sc= -0.363 USER MOD Single : A 38 ASN : amide:sc= -0.21 X(o=-0.21,f=-0.22) USER MOD Single : A 40 CYS SG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= -0.0559 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 41.612 -3.575 -13.670 1.00 0.00 N ATOM 2 CA ASN A 1 41.014 -2.902 -12.527 1.00 0.00 C ATOM 3 C ASN A 1 39.622 -2.427 -12.896 1.00 0.00 C ATOM 4 O ASN A 1 39.361 -2.108 -14.063 1.00 0.00 O ATOM 5 CB ASN A 1 41.878 -1.700 -12.079 1.00 0.00 C ATOM 6 CG ASN A 1 42.010 -0.608 -13.138 1.00 0.00 C ATOM 7 OD1 ASN A 1 42.013 -0.879 -14.336 1.00 0.00 O ATOM 8 ND2 ASN A 1 42.118 0.618 -12.705 1.00 0.00 N ATOM 0 H1 ASN A 1 42.401 -4.171 -13.348 1.00 0.00 H new ATOM 0 H2 ASN A 1 40.897 -4.170 -14.136 1.00 0.00 H new ATOM 0 H3 ASN A 1 41.966 -2.866 -14.344 1.00 0.00 H new ATOM 0 HA ASN A 1 40.956 -3.607 -11.697 1.00 0.00 H new ATOM 0 HB2 ASN A 1 41.444 -1.268 -11.177 1.00 0.00 H new ATOM 0 HB3 ASN A 1 42.873 -2.058 -11.814 1.00 0.00 H new ATOM 0 HD21 ASN A 1 42.209 1.387 -13.369 1.00 0.00 H new ATOM 0 HD22 ASN A 1 42.112 0.807 -11.703 1.00 0.00 H new ATOM 17 N PRO A 2 38.680 -2.420 -11.955 1.00 0.00 N ATOM 18 CA PRO A 2 37.364 -1.915 -12.217 1.00 0.00 C ATOM 19 C PRO A 2 37.322 -0.386 -12.145 1.00 0.00 C ATOM 20 O PRO A 2 37.138 0.193 -11.084 1.00 0.00 O ATOM 21 CB PRO A 2 36.492 -2.560 -11.136 1.00 0.00 C ATOM 22 CG PRO A 2 37.419 -2.844 -9.997 1.00 0.00 C ATOM 23 CD PRO A 2 38.816 -2.941 -10.572 1.00 0.00 C ATOM 0 HA PRO A 2 37.019 -2.157 -13.222 1.00 0.00 H new ATOM 0 HB2 PRO A 2 35.687 -1.892 -10.830 1.00 0.00 H new ATOM 0 HB3 PRO A 2 36.026 -3.475 -11.501 1.00 0.00 H new ATOM 0 HG2 PRO A 2 37.364 -2.052 -9.250 1.00 0.00 H new ATOM 0 HG3 PRO A 2 37.143 -3.773 -9.498 1.00 0.00 H new ATOM 0 HD2 PRO A 2 39.526 -2.351 -9.993 1.00 0.00 H new ATOM 0 HD3 PRO A 2 39.177 -3.969 -10.568 1.00 0.00 H new ATOM 31 N ASN A 3 37.567 0.255 -13.266 1.00 0.00 N ATOM 32 CA ASN A 3 37.555 1.711 -13.312 1.00 0.00 C ATOM 33 C ASN A 3 36.148 2.209 -13.575 1.00 0.00 C ATOM 34 O ASN A 3 35.693 3.156 -12.950 1.00 0.00 O ATOM 35 CB ASN A 3 38.567 2.292 -14.344 1.00 0.00 C ATOM 36 CG ASN A 3 38.246 1.984 -15.805 1.00 0.00 C ATOM 37 OD1 ASN A 3 38.656 0.950 -16.339 1.00 0.00 O ATOM 38 ND2 ASN A 3 37.533 2.873 -16.459 1.00 0.00 N ATOM 0 H ASN A 3 37.776 -0.199 -14.155 1.00 0.00 H new ATOM 0 HA ASN A 3 37.883 2.072 -12.337 1.00 0.00 H new ATOM 0 HB2 ASN A 3 38.611 3.374 -14.217 1.00 0.00 H new ATOM 0 HB3 ASN A 3 39.559 1.903 -14.116 1.00 0.00 H new ATOM 0 HD21 ASN A 3 37.302 2.719 -17.440 1.00 0.00 H new ATOM 0 HD22 ASN A 3 37.211 3.717 -15.985 1.00 0.00 H new ATOM 45 N ALA A 4 35.463 1.553 -14.489 1.00 0.00 N ATOM 46 CA ALA A 4 34.080 1.873 -14.795 1.00 0.00 C ATOM 47 C ALA A 4 33.233 0.635 -14.597 1.00 0.00 C ATOM 48 O ALA A 4 32.013 0.644 -14.793 1.00 0.00 O ATOM 49 CB ALA A 4 33.959 2.382 -16.221 1.00 0.00 C ATOM 0 H ALA A 4 35.846 0.785 -15.040 1.00 0.00 H new ATOM 0 HA ALA A 4 33.730 2.660 -14.127 1.00 0.00 H new ATOM 0 HB1 ALA A 4 32.917 2.618 -16.436 1.00 0.00 H new ATOM 0 HB2 ALA A 4 34.566 3.280 -16.340 1.00 0.00 H new ATOM 0 HB3 ALA A 4 34.307 1.614 -16.912 1.00 0.00 H new ATOM 55 N GLN A 5 33.899 -0.430 -14.209 1.00 0.00 N ATOM 56 CA GLN A 5 33.264 -1.697 -13.956 1.00 0.00 C ATOM 57 C GLN A 5 32.650 -1.692 -12.568 1.00 0.00 C ATOM 58 O GLN A 5 33.324 -1.373 -11.581 1.00 0.00 O ATOM 59 CB GLN A 5 34.291 -2.832 -14.084 1.00 0.00 C ATOM 60 CG GLN A 5 33.755 -4.229 -13.796 1.00 0.00 C ATOM 61 CD GLN A 5 34.797 -5.328 -13.997 1.00 0.00 C ATOM 62 OE1 GLN A 5 36.059 -5.006 -13.820 1.00 0.00 O flip ATOM 63 NE2 GLN A 5 34.454 -6.460 -14.333 1.00 0.00 N flip ATOM 0 H GLN A 5 34.908 -0.437 -14.060 1.00 0.00 H new ATOM 0 HA GLN A 5 32.474 -1.859 -14.690 1.00 0.00 H new ATOM 0 HB2 GLN A 5 34.699 -2.818 -15.095 1.00 0.00 H new ATOM 0 HB3 GLN A 5 35.118 -2.630 -13.403 1.00 0.00 H new ATOM 0 HG2 GLN A 5 33.391 -4.267 -12.769 1.00 0.00 H new ATOM 0 HG3 GLN A 5 32.901 -4.424 -14.445 1.00 0.00 H new ATOM 0 HE21 GLN A 5 33.466 -6.676 -14.462 1.00 0.00 H new ATOM 0 HE22 GLN A 5 35.158 -7.183 -14.483 1.00 0.00 H new ATOM 72 N LEU A 6 31.398 -2.017 -12.491 1.00 0.00 N ATOM 73 CA LEU A 6 30.702 -2.073 -11.242 1.00 0.00 C ATOM 74 C LEU A 6 30.225 -3.475 -10.978 1.00 0.00 C ATOM 75 O LEU A 6 29.479 -4.043 -11.771 1.00 0.00 O ATOM 76 CB LEU A 6 29.514 -1.089 -11.226 1.00 0.00 C ATOM 77 CG LEU A 6 28.577 -1.164 -9.997 1.00 0.00 C ATOM 78 CD1 LEU A 6 29.337 -0.941 -8.707 1.00 0.00 C ATOM 79 CD2 LEU A 6 27.455 -0.152 -10.118 1.00 0.00 C ATOM 0 H LEU A 6 30.824 -2.253 -13.300 1.00 0.00 H new ATOM 0 HA LEU A 6 31.393 -1.780 -10.452 1.00 0.00 H new ATOM 0 HB2 LEU A 6 29.909 -0.075 -11.294 1.00 0.00 H new ATOM 0 HB3 LEU A 6 28.917 -1.259 -12.122 1.00 0.00 H new ATOM 0 HG LEU A 6 28.150 -2.167 -9.972 1.00 0.00 H new ATOM 0 HD11 LEU A 6 28.648 -1.000 -7.864 1.00 0.00 H new ATOM 0 HD12 LEU A 6 30.107 -1.706 -8.601 1.00 0.00 H new ATOM 0 HD13 LEU A 6 29.804 0.044 -8.725 1.00 0.00 H new ATOM 0 HD21 LEU A 6 26.807 -0.221 -9.244 1.00 0.00 H new ATOM 0 HD22 LEU A 6 27.875 0.852 -10.180 1.00 0.00 H new ATOM 0 HD23 LEU A 6 26.874 -0.358 -11.017 1.00 0.00 H new ATOM 91 N ILE A 7 30.682 -4.044 -9.892 1.00 0.00 N ATOM 92 CA ILE A 7 30.208 -5.334 -9.478 1.00 0.00 C ATOM 93 C ILE A 7 28.955 -5.069 -8.669 1.00 0.00 C ATOM 94 O ILE A 7 29.035 -4.622 -7.516 1.00 0.00 O ATOM 95 CB ILE A 7 31.254 -6.097 -8.609 1.00 0.00 C ATOM 96 CG1 ILE A 7 32.618 -6.204 -9.335 1.00 0.00 C ATOM 97 CG2 ILE A 7 30.739 -7.487 -8.233 1.00 0.00 C ATOM 98 CD1 ILE A 7 32.578 -6.934 -10.670 1.00 0.00 C ATOM 0 H ILE A 7 31.384 -3.630 -9.279 1.00 0.00 H new ATOM 0 HA ILE A 7 30.020 -5.966 -10.346 1.00 0.00 H new ATOM 0 HB ILE A 7 31.403 -5.524 -7.694 1.00 0.00 H new ATOM 0 HG12 ILE A 7 33.006 -5.199 -9.499 1.00 0.00 H new ATOM 0 HG13 ILE A 7 33.323 -6.715 -8.679 1.00 0.00 H new ATOM 0 HG21 ILE A 7 31.486 -8.000 -7.627 1.00 0.00 H new ATOM 0 HG22 ILE A 7 29.814 -7.391 -7.664 1.00 0.00 H new ATOM 0 HG23 ILE A 7 30.550 -8.062 -9.139 1.00 0.00 H new ATOM 0 HD11 ILE A 7 33.579 -6.958 -11.102 1.00 0.00 H new ATOM 0 HD12 ILE A 7 32.224 -7.954 -10.517 1.00 0.00 H new ATOM 0 HD13 ILE A 7 31.902 -6.414 -11.349 1.00 0.00 H new ATOM 110 N GLU A 8 27.819 -5.251 -9.294 1.00 0.00 N ATOM 111 CA GLU A 8 26.552 -4.923 -8.689 1.00 0.00 C ATOM 112 C GLU A 8 26.249 -5.842 -7.520 1.00 0.00 C ATOM 113 O GLU A 8 26.389 -7.073 -7.628 1.00 0.00 O ATOM 114 CB GLU A 8 25.430 -5.011 -9.719 1.00 0.00 C ATOM 115 CG GLU A 8 24.097 -4.473 -9.228 1.00 0.00 C ATOM 116 CD GLU A 8 24.154 -2.998 -8.929 1.00 0.00 C ATOM 117 OE1 GLU A 8 23.960 -2.194 -9.859 1.00 0.00 O ATOM 118 OE2 GLU A 8 24.389 -2.613 -7.765 1.00 0.00 O ATOM 0 H GLU A 8 27.746 -5.631 -10.238 1.00 0.00 H new ATOM 0 HA GLU A 8 26.617 -3.901 -8.317 1.00 0.00 H new ATOM 0 HB2 GLU A 8 25.726 -4.460 -10.612 1.00 0.00 H new ATOM 0 HB3 GLU A 8 25.303 -6.052 -10.015 1.00 0.00 H new ATOM 0 HG2 GLU A 8 23.332 -4.660 -9.982 1.00 0.00 H new ATOM 0 HG3 GLU A 8 23.798 -5.013 -8.330 1.00 0.00 H new ATOM 125 N ASP A 9 25.875 -5.243 -6.410 1.00 0.00 N ATOM 126 CA ASP A 9 25.449 -5.972 -5.231 1.00 0.00 C ATOM 127 C ASP A 9 24.162 -6.662 -5.609 1.00 0.00 C ATOM 128 O ASP A 9 23.248 -6.009 -6.137 1.00 0.00 O ATOM 129 CB ASP A 9 25.170 -5.014 -4.057 1.00 0.00 C ATOM 130 CG ASP A 9 26.347 -4.160 -3.650 1.00 0.00 C ATOM 131 OD1 ASP A 9 26.607 -3.131 -4.316 1.00 0.00 O ATOM 132 OD2 ASP A 9 26.992 -4.452 -2.622 1.00 0.00 O ATOM 0 H ASP A 9 25.857 -4.229 -6.298 1.00 0.00 H new ATOM 0 HA ASP A 9 26.224 -6.670 -4.915 1.00 0.00 H new ATOM 0 HB2 ASP A 9 24.340 -4.361 -4.327 1.00 0.00 H new ATOM 0 HB3 ASP A 9 24.848 -5.600 -3.196 1.00 0.00 H new ATOM 137 N PRO A 10 24.038 -7.957 -5.387 1.00 0.00 N ATOM 138 CA PRO A 10 22.877 -8.669 -5.844 1.00 0.00 C ATOM 139 C PRO A 10 21.648 -8.367 -5.002 1.00 0.00 C ATOM 140 O PRO A 10 21.636 -8.562 -3.781 1.00 0.00 O ATOM 141 CB PRO A 10 23.281 -10.134 -5.717 1.00 0.00 C ATOM 142 CG PRO A 10 24.321 -10.167 -4.647 1.00 0.00 C ATOM 143 CD PRO A 10 24.982 -8.816 -4.649 1.00 0.00 C ATOM 0 HA PRO A 10 22.596 -8.386 -6.858 1.00 0.00 H new ATOM 0 HB2 PRO A 10 22.426 -10.756 -5.453 1.00 0.00 H new ATOM 0 HB3 PRO A 10 23.674 -10.516 -6.659 1.00 0.00 H new ATOM 0 HG2 PRO A 10 23.872 -10.377 -3.676 1.00 0.00 H new ATOM 0 HG3 PRO A 10 25.049 -10.955 -4.839 1.00 0.00 H new ATOM 0 HD2 PRO A 10 25.145 -8.450 -3.635 1.00 0.00 H new ATOM 0 HD3 PRO A 10 25.956 -8.849 -5.137 1.00 0.00 H new ATOM 151 N LEU A 11 20.626 -7.895 -5.656 1.00 0.00 N ATOM 152 CA LEU A 11 19.383 -7.635 -5.012 1.00 0.00 C ATOM 153 C LEU A 11 18.453 -8.725 -5.421 1.00 0.00 C ATOM 154 O LEU A 11 17.773 -8.646 -6.448 1.00 0.00 O ATOM 155 CB LEU A 11 18.818 -6.256 -5.406 1.00 0.00 C ATOM 156 CG LEU A 11 17.466 -5.862 -4.783 1.00 0.00 C ATOM 157 CD1 LEU A 11 17.558 -5.791 -3.268 1.00 0.00 C ATOM 158 CD2 LEU A 11 16.980 -4.539 -5.349 1.00 0.00 C ATOM 0 H LEU A 11 20.637 -7.681 -6.653 1.00 0.00 H new ATOM 0 HA LEU A 11 19.513 -7.614 -3.930 1.00 0.00 H new ATOM 0 HB2 LEU A 11 19.552 -5.497 -5.135 1.00 0.00 H new ATOM 0 HB3 LEU A 11 18.715 -6.227 -6.491 1.00 0.00 H new ATOM 0 HG LEU A 11 16.743 -6.636 -5.040 1.00 0.00 H new ATOM 0 HD11 LEU A 11 16.588 -5.511 -2.857 1.00 0.00 H new ATOM 0 HD12 LEU A 11 17.851 -6.765 -2.875 1.00 0.00 H new ATOM 0 HD13 LEU A 11 18.302 -5.047 -2.983 1.00 0.00 H new ATOM 0 HD21 LEU A 11 16.023 -4.279 -4.896 1.00 0.00 H new ATOM 0 HD22 LEU A 11 17.710 -3.759 -5.130 1.00 0.00 H new ATOM 0 HD23 LEU A 11 16.858 -4.628 -6.428 1.00 0.00 H new ATOM 170 N ASP A 12 18.448 -9.763 -4.663 1.00 0.00 N ATOM 171 CA ASP A 12 17.648 -10.910 -4.982 1.00 0.00 C ATOM 172 C ASP A 12 16.462 -10.939 -4.083 1.00 0.00 C ATOM 173 O ASP A 12 16.174 -11.925 -3.404 1.00 0.00 O ATOM 174 CB ASP A 12 18.457 -12.213 -4.918 1.00 0.00 C ATOM 175 CG ASP A 12 19.584 -12.248 -5.934 1.00 0.00 C ATOM 176 OD1 ASP A 12 19.306 -12.263 -7.161 1.00 0.00 O ATOM 177 OD2 ASP A 12 20.770 -12.264 -5.532 1.00 0.00 O ATOM 0 H ASP A 12 18.993 -9.850 -3.805 1.00 0.00 H new ATOM 0 HA ASP A 12 17.306 -10.828 -6.014 1.00 0.00 H new ATOM 0 HB2 ASP A 12 18.871 -12.331 -3.917 1.00 0.00 H new ATOM 0 HB3 ASP A 12 17.791 -13.059 -5.089 1.00 0.00 H new ATOM 182 N LYS A 13 15.790 -9.827 -4.050 1.00 0.00 N ATOM 183 CA LYS A 13 14.606 -9.681 -3.270 1.00 0.00 C ATOM 184 C LYS A 13 13.472 -9.315 -4.130 1.00 0.00 C ATOM 185 O LYS A 13 13.349 -8.153 -4.563 1.00 0.00 O ATOM 186 CB LYS A 13 14.734 -8.633 -2.175 1.00 0.00 C ATOM 187 CG LYS A 13 15.737 -8.935 -1.078 1.00 0.00 C ATOM 188 CD LYS A 13 15.722 -7.845 -0.010 1.00 0.00 C ATOM 189 CE LYS A 13 14.393 -7.806 0.740 1.00 0.00 C ATOM 190 NZ LYS A 13 14.339 -6.704 1.709 1.00 0.00 N ATOM 0 H LYS A 13 16.054 -8.990 -4.570 1.00 0.00 H new ATOM 0 HA LYS A 13 14.440 -10.647 -2.793 1.00 0.00 H new ATOM 0 HB2 LYS A 13 15.007 -7.684 -2.638 1.00 0.00 H new ATOM 0 HB3 LYS A 13 13.755 -8.494 -1.716 1.00 0.00 H new ATOM 0 HG2 LYS A 13 15.505 -9.898 -0.623 1.00 0.00 H new ATOM 0 HG3 LYS A 13 16.736 -9.017 -1.506 1.00 0.00 H new ATOM 0 HD2 LYS A 13 16.534 -8.017 0.697 1.00 0.00 H new ATOM 0 HD3 LYS A 13 15.905 -6.877 -0.476 1.00 0.00 H new ATOM 0 HE2 LYS A 13 13.577 -7.700 0.025 1.00 0.00 H new ATOM 0 HE3 LYS A 13 14.242 -8.753 1.259 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 13.420 -6.714 2.196 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 15.102 -6.818 2.407 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 14.457 -5.798 1.212 1.00 0.00 H new ATOM 204 N PRO A 14 12.673 -10.296 -4.480 1.00 0.00 N ATOM 205 CA PRO A 14 11.399 -10.037 -5.070 1.00 0.00 C ATOM 206 C PRO A 14 10.561 -9.304 -4.030 1.00 0.00 C ATOM 207 O PRO A 14 10.442 -9.765 -2.873 1.00 0.00 O ATOM 208 CB PRO A 14 10.842 -11.448 -5.253 1.00 0.00 C ATOM 209 CG PRO A 14 12.034 -12.292 -5.416 1.00 0.00 C ATOM 210 CD PRO A 14 12.976 -11.745 -4.415 1.00 0.00 C ATOM 0 HA PRO A 14 11.420 -9.450 -5.988 1.00 0.00 H new ATOM 0 HB2 PRO A 14 10.251 -11.757 -4.391 1.00 0.00 H new ATOM 0 HB3 PRO A 14 10.190 -11.508 -6.124 1.00 0.00 H new ATOM 0 HG2 PRO A 14 11.812 -13.342 -5.228 1.00 0.00 H new ATOM 0 HG3 PRO A 14 12.438 -12.227 -6.426 1.00 0.00 H new ATOM 0 HD2 PRO A 14 12.801 -12.156 -3.421 1.00 0.00 H new ATOM 0 HD3 PRO A 14 14.014 -11.958 -4.670 1.00 0.00 H new ATOM 218 N ILE A 15 10.019 -8.194 -4.397 1.00 0.00 N ATOM 219 CA ILE A 15 9.188 -7.456 -3.503 1.00 0.00 C ATOM 220 C ILE A 15 7.757 -7.794 -3.813 1.00 0.00 C ATOM 221 O ILE A 15 7.358 -7.785 -4.971 1.00 0.00 O ATOM 222 CB ILE A 15 9.429 -5.931 -3.602 1.00 0.00 C ATOM 223 CG1 ILE A 15 10.924 -5.627 -3.403 1.00 0.00 C ATOM 224 CG2 ILE A 15 8.600 -5.201 -2.544 1.00 0.00 C ATOM 225 CD1 ILE A 15 11.298 -4.173 -3.570 1.00 0.00 C ATOM 0 H ILE A 15 10.137 -7.773 -5.318 1.00 0.00 H new ATOM 0 HA ILE A 15 9.432 -7.734 -2.478 1.00 0.00 H new ATOM 0 HB ILE A 15 9.123 -5.584 -4.589 1.00 0.00 H new ATOM 0 HG12 ILE A 15 11.218 -5.952 -2.405 1.00 0.00 H new ATOM 0 HG13 ILE A 15 11.500 -6.220 -4.113 1.00 0.00 H new ATOM 0 HG21 ILE A 15 8.776 -4.128 -2.621 1.00 0.00 H new ATOM 0 HG22 ILE A 15 7.542 -5.408 -2.704 1.00 0.00 H new ATOM 0 HG23 ILE A 15 8.891 -5.546 -1.552 1.00 0.00 H new ATOM 0 HD11 ILE A 15 12.370 -4.053 -3.412 1.00 0.00 H new ATOM 0 HD12 ILE A 15 11.040 -3.844 -4.577 1.00 0.00 H new ATOM 0 HD13 ILE A 15 10.754 -3.571 -2.842 1.00 0.00 H new ATOM 237 N GLN A 16 7.011 -8.132 -2.804 1.00 0.00 N ATOM 238 CA GLN A 16 5.641 -8.547 -2.998 1.00 0.00 C ATOM 239 C GLN A 16 4.701 -7.360 -3.003 1.00 0.00 C ATOM 240 O GLN A 16 5.045 -6.285 -2.477 1.00 0.00 O ATOM 241 CB GLN A 16 5.245 -9.597 -1.968 1.00 0.00 C ATOM 242 CG GLN A 16 6.134 -10.835 -2.027 1.00 0.00 C ATOM 243 CD GLN A 16 6.122 -11.519 -3.391 1.00 0.00 C ATOM 244 OE1 GLN A 16 4.996 -11.518 -4.064 1.00 0.00 O flip ATOM 245 NE2 GLN A 16 7.125 -12.095 -3.814 1.00 0.00 N flip ATOM 0 H GLN A 16 7.323 -8.131 -1.833 1.00 0.00 H new ATOM 0 HA GLN A 16 5.559 -9.012 -3.980 1.00 0.00 H new ATOM 0 HB2 GLN A 16 5.299 -9.162 -0.970 1.00 0.00 H new ATOM 0 HB3 GLN A 16 4.208 -9.890 -2.132 1.00 0.00 H new ATOM 0 HG2 GLN A 16 7.157 -10.552 -1.779 1.00 0.00 H new ATOM 0 HG3 GLN A 16 5.807 -11.546 -1.268 1.00 0.00 H new ATOM 0 HE21 GLN A 16 7.988 -12.081 -3.271 1.00 0.00 H new ATOM 0 HE22 GLN A 16 7.092 -12.586 -4.707 1.00 0.00 H new ATOM 254 N TYR A 17 3.525 -7.549 -3.595 1.00 0.00 N ATOM 255 CA TYR A 17 2.571 -6.469 -3.791 1.00 0.00 C ATOM 256 C TYR A 17 1.178 -6.931 -3.411 1.00 0.00 C ATOM 257 O TYR A 17 0.863 -8.118 -3.507 1.00 0.00 O ATOM 258 CB TYR A 17 2.505 -6.088 -5.285 1.00 0.00 C ATOM 259 CG TYR A 17 3.832 -5.986 -5.995 1.00 0.00 C ATOM 260 CD1 TYR A 17 4.569 -4.816 -5.995 1.00 0.00 C ATOM 261 CD2 TYR A 17 4.342 -7.084 -6.675 1.00 0.00 C ATOM 262 CE1 TYR A 17 5.778 -4.743 -6.659 1.00 0.00 C ATOM 263 CE2 TYR A 17 5.538 -7.022 -7.335 1.00 0.00 C ATOM 264 CZ TYR A 17 6.260 -5.854 -7.324 1.00 0.00 C ATOM 265 OH TYR A 17 7.464 -5.791 -7.992 1.00 0.00 O ATOM 0 H TYR A 17 3.210 -8.452 -3.950 1.00 0.00 H new ATOM 0 HA TYR A 17 2.892 -5.627 -3.178 1.00 0.00 H new ATOM 0 HB2 TYR A 17 1.893 -6.827 -5.802 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.992 -5.130 -5.374 1.00 0.00 H new ATOM 0 HD1 TYR A 17 4.195 -3.949 -5.470 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.782 -8.007 -6.683 1.00 0.00 H new ATOM 0 HE1 TYR A 17 6.343 -3.823 -6.658 1.00 0.00 H new ATOM 0 HE2 TYR A 17 5.913 -7.887 -7.862 1.00 0.00 H new ATOM 0 HH TYR A 17 7.655 -6.659 -8.404 1.00 0.00 H new ATOM 275 N ARG A 18 0.375 -6.024 -2.963 1.00 0.00 N ATOM 276 CA ARG A 18 -1.041 -6.258 -2.780 1.00 0.00 C ATOM 277 C ARG A 18 -1.729 -4.939 -2.946 1.00 0.00 C ATOM 278 O ARG A 18 -1.148 -3.912 -2.632 1.00 0.00 O ATOM 279 CB ARG A 18 -1.409 -6.854 -1.405 1.00 0.00 C ATOM 280 CG ARG A 18 -1.171 -5.941 -0.210 1.00 0.00 C ATOM 281 CD ARG A 18 -1.971 -6.418 0.988 1.00 0.00 C ATOM 282 NE ARG A 18 -3.428 -6.374 0.721 1.00 0.00 N ATOM 283 CZ ARG A 18 -4.396 -6.540 1.632 1.00 0.00 C ATOM 284 NH1 ARG A 18 -4.098 -6.854 2.890 1.00 0.00 N ATOM 285 NH2 ARG A 18 -5.670 -6.428 1.263 1.00 0.00 N ATOM 0 H ARG A 18 0.676 -5.084 -2.707 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.357 -6.997 -3.516 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -2.462 -7.136 -1.421 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -0.836 -7.770 -1.260 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -0.109 -5.924 0.037 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -1.456 -4.920 -0.462 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -1.677 -7.437 1.241 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -1.740 -5.796 1.852 1.00 0.00 H new ATOM 0 HE ARG A 18 -3.719 -6.202 -0.241 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -3.124 -6.971 3.169 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -4.844 -6.978 3.575 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -5.903 -6.217 0.293 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -6.413 -6.553 1.951 1.00 0.00 H new ATOM 299 N VAL A 19 -2.913 -4.932 -3.448 1.00 0.00 N ATOM 300 CA VAL A 19 -3.620 -3.686 -3.586 1.00 0.00 C ATOM 301 C VAL A 19 -4.230 -3.276 -2.261 1.00 0.00 C ATOM 302 O VAL A 19 -4.673 -4.121 -1.476 1.00 0.00 O ATOM 303 CB VAL A 19 -4.691 -3.694 -4.720 1.00 0.00 C ATOM 304 CG1 VAL A 19 -4.033 -3.879 -6.078 1.00 0.00 C ATOM 305 CG2 VAL A 19 -5.743 -4.770 -4.493 1.00 0.00 C ATOM 0 H VAL A 19 -3.417 -5.758 -3.770 1.00 0.00 H new ATOM 0 HA VAL A 19 -2.881 -2.944 -3.887 1.00 0.00 H new ATOM 0 HB VAL A 19 -5.194 -2.727 -4.700 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -4.797 -3.882 -6.855 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -3.335 -3.062 -6.258 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -3.494 -4.827 -6.095 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -6.471 -4.744 -5.304 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -5.263 -5.748 -4.468 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -6.249 -4.590 -3.545 1.00 0.00 H new ATOM 315 N CYS A 20 -4.167 -2.006 -1.977 1.00 0.00 N ATOM 316 CA CYS A 20 -4.779 -1.469 -0.789 1.00 0.00 C ATOM 317 C CYS A 20 -6.273 -1.582 -0.961 1.00 0.00 C ATOM 318 O CYS A 20 -6.808 -1.089 -1.943 1.00 0.00 O ATOM 319 CB CYS A 20 -4.397 -0.006 -0.605 1.00 0.00 C ATOM 320 SG CYS A 20 -5.049 0.740 0.928 1.00 0.00 S ATOM 0 H CYS A 20 -3.693 -1.314 -2.558 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.441 -2.019 0.089 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.310 0.079 -0.605 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.761 0.565 -1.459 1.00 0.00 H new ATOM 325 N GLU A 21 -6.931 -2.217 -0.025 1.00 0.00 N ATOM 326 CA GLU A 21 -8.358 -2.480 -0.115 1.00 0.00 C ATOM 327 C GLU A 21 -9.229 -1.221 -0.288 1.00 0.00 C ATOM 328 O GLU A 21 -10.234 -1.246 -1.002 1.00 0.00 O ATOM 329 CB GLU A 21 -8.835 -3.386 1.047 1.00 0.00 C ATOM 330 CG GLU A 21 -8.272 -3.053 2.451 1.00 0.00 C ATOM 331 CD GLU A 21 -8.573 -1.653 2.935 1.00 0.00 C ATOM 332 OE1 GLU A 21 -9.696 -1.394 3.434 1.00 0.00 O ATOM 333 OE2 GLU A 21 -7.699 -0.786 2.821 1.00 0.00 O ATOM 0 H GLU A 21 -6.497 -2.571 0.828 1.00 0.00 H new ATOM 0 HA GLU A 21 -8.502 -3.029 -1.045 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -9.923 -3.338 1.094 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -8.572 -4.416 0.808 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -8.677 -3.766 3.169 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -7.191 -3.194 2.437 1.00 0.00 H new ATOM 340 N LYS A 22 -8.843 -0.138 0.333 1.00 0.00 N ATOM 341 CA LYS A 22 -9.634 1.070 0.272 1.00 0.00 C ATOM 342 C LYS A 22 -9.185 2.032 -0.842 1.00 0.00 C ATOM 343 O LYS A 22 -10.008 2.759 -1.401 1.00 0.00 O ATOM 344 CB LYS A 22 -9.675 1.760 1.645 1.00 0.00 C ATOM 345 CG LYS A 22 -8.328 2.261 2.164 1.00 0.00 C ATOM 346 CD LYS A 22 -8.424 2.893 3.564 1.00 0.00 C ATOM 347 CE LYS A 22 -8.570 1.872 4.723 1.00 0.00 C ATOM 348 NZ LYS A 22 -9.807 1.047 4.679 1.00 0.00 N ATOM 0 H LYS A 22 -7.989 -0.064 0.886 1.00 0.00 H new ATOM 0 HA LYS A 22 -10.649 0.773 0.008 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -10.361 2.605 1.588 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -10.089 1.062 2.372 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -7.624 1.430 2.194 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -7.926 2.995 1.466 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -7.533 3.496 3.738 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -9.277 3.571 3.585 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -7.707 1.207 4.713 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -8.545 2.412 5.669 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -10.024 0.696 5.633 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -10.599 1.627 4.335 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -9.664 0.241 4.038 1.00 0.00 H new ATOM 362 N CYS A 23 -7.905 2.042 -1.174 1.00 0.00 N ATOM 363 CA CYS A 23 -7.424 2.966 -2.205 1.00 0.00 C ATOM 364 C CYS A 23 -7.376 2.308 -3.583 1.00 0.00 C ATOM 365 O CYS A 23 -7.529 2.976 -4.586 1.00 0.00 O ATOM 366 CB CYS A 23 -6.052 3.529 -1.859 1.00 0.00 C ATOM 367 SG CYS A 23 -5.929 4.282 -0.211 1.00 0.00 S ATOM 0 H CYS A 23 -7.191 1.441 -0.762 1.00 0.00 H new ATOM 0 HA CYS A 23 -8.141 3.786 -2.239 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -5.317 2.727 -1.932 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -5.783 4.277 -2.605 1.00 0.00 H new ATOM 372 N GLY A 24 -7.140 1.000 -3.622 1.00 0.00 N ATOM 373 CA GLY A 24 -7.091 0.278 -4.889 1.00 0.00 C ATOM 374 C GLY A 24 -5.721 0.266 -5.557 1.00 0.00 C ATOM 375 O GLY A 24 -5.569 -0.261 -6.651 1.00 0.00 O ATOM 0 H GLY A 24 -6.981 0.422 -2.797 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -7.407 -0.751 -4.719 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -7.812 0.724 -5.575 1.00 0.00 H new ATOM 379 N LYS A 25 -4.728 0.838 -4.910 1.00 0.00 N ATOM 380 CA LYS A 25 -3.381 0.900 -5.489 1.00 0.00 C ATOM 381 C LYS A 25 -2.536 -0.273 -5.024 1.00 0.00 C ATOM 382 O LYS A 25 -2.656 -0.691 -3.867 1.00 0.00 O ATOM 383 CB LYS A 25 -2.662 2.243 -5.171 1.00 0.00 C ATOM 384 CG LYS A 25 -3.174 3.456 -5.955 1.00 0.00 C ATOM 385 CD LYS A 25 -4.606 3.798 -5.613 1.00 0.00 C ATOM 386 CE LYS A 25 -5.175 4.850 -6.549 1.00 0.00 C ATOM 387 NZ LYS A 25 -6.601 5.114 -6.280 1.00 0.00 N ATOM 0 H LYS A 25 -4.815 1.267 -3.989 1.00 0.00 H new ATOM 0 HA LYS A 25 -3.501 0.842 -6.571 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -2.765 2.449 -4.106 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -1.597 2.123 -5.371 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -2.538 4.316 -5.746 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -3.096 3.254 -7.023 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -5.217 2.897 -5.665 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -4.658 4.159 -4.586 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -4.608 5.775 -6.442 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -5.055 4.520 -7.581 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -7.126 5.131 -7.177 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -6.983 4.365 -5.669 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -6.700 6.033 -5.804 1.00 0.00 H new ATOM 401 N PRO A 26 -1.697 -0.842 -5.920 1.00 0.00 N ATOM 402 CA PRO A 26 -0.807 -1.949 -5.579 1.00 0.00 C ATOM 403 C PRO A 26 0.349 -1.471 -4.713 1.00 0.00 C ATOM 404 O PRO A 26 1.156 -0.622 -5.121 1.00 0.00 O ATOM 405 CB PRO A 26 -0.300 -2.448 -6.936 1.00 0.00 C ATOM 406 CG PRO A 26 -0.395 -1.267 -7.840 1.00 0.00 C ATOM 407 CD PRO A 26 -1.555 -0.440 -7.343 1.00 0.00 C ATOM 0 HA PRO A 26 -1.309 -2.728 -5.005 1.00 0.00 H new ATOM 0 HB2 PRO A 26 0.726 -2.810 -6.866 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -0.906 -3.276 -7.304 1.00 0.00 H new ATOM 0 HG2 PRO A 26 0.529 -0.689 -7.822 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -0.555 -1.580 -8.872 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -1.355 0.627 -7.439 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -2.464 -0.646 -7.909 1.00 0.00 H new ATOM 415 N LEU A 27 0.407 -1.977 -3.525 1.00 0.00 N ATOM 416 CA LEU A 27 1.396 -1.585 -2.571 1.00 0.00 C ATOM 417 C LEU A 27 2.426 -2.679 -2.446 1.00 0.00 C ATOM 418 O LEU A 27 2.081 -3.843 -2.217 1.00 0.00 O ATOM 419 CB LEU A 27 0.769 -1.387 -1.192 1.00 0.00 C ATOM 420 CG LEU A 27 -0.542 -0.597 -1.103 1.00 0.00 C ATOM 421 CD1 LEU A 27 -0.910 -0.406 0.347 1.00 0.00 C ATOM 422 CD2 LEU A 27 -0.474 0.736 -1.846 1.00 0.00 C ATOM 0 H LEU A 27 -0.241 -2.686 -3.183 1.00 0.00 H new ATOM 0 HA LEU A 27 1.845 -0.652 -2.912 1.00 0.00 H new ATOM 0 HB2 LEU A 27 0.595 -2.372 -0.760 1.00 0.00 H new ATOM 0 HB3 LEU A 27 1.503 -0.887 -0.560 1.00 0.00 H new ATOM 0 HG LEU A 27 -1.323 -1.173 -1.600 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -1.842 0.155 0.415 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -1.037 -1.379 0.821 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -0.117 0.144 0.854 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -1.428 1.255 -1.751 1.00 0.00 H new ATOM 0 HD22 LEU A 27 0.318 1.351 -1.418 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -0.263 0.555 -2.900 1.00 0.00 H new ATOM 434 N ALA A 28 3.655 -2.322 -2.627 1.00 0.00 N ATOM 435 CA ALA A 28 4.754 -3.219 -2.417 1.00 0.00 C ATOM 436 C ALA A 28 5.111 -3.182 -0.955 1.00 0.00 C ATOM 437 O ALA A 28 4.884 -2.175 -0.290 1.00 0.00 O ATOM 438 CB ALA A 28 5.942 -2.783 -3.263 1.00 0.00 C ATOM 0 H ALA A 28 3.932 -1.388 -2.929 1.00 0.00 H new ATOM 0 HA ALA A 28 4.482 -4.233 -2.708 1.00 0.00 H new ATOM 0 HB1 ALA A 28 6.775 -3.467 -3.101 1.00 0.00 H new ATOM 0 HB2 ALA A 28 5.662 -2.795 -4.316 1.00 0.00 H new ATOM 0 HB3 ALA A 28 6.240 -1.774 -2.979 1.00 0.00 H new ATOM 444 N LEU A 29 5.663 -4.256 -0.458 1.00 0.00 N ATOM 445 CA LEU A 29 6.069 -4.371 0.959 1.00 0.00 C ATOM 446 C LEU A 29 7.051 -3.271 1.407 1.00 0.00 C ATOM 447 O LEU A 29 7.128 -2.935 2.583 1.00 0.00 O ATOM 448 CB LEU A 29 6.624 -5.767 1.244 1.00 0.00 C ATOM 449 CG LEU A 29 5.604 -6.885 1.587 1.00 0.00 C ATOM 450 CD1 LEU A 29 4.386 -6.872 0.669 1.00 0.00 C ATOM 451 CD2 LEU A 29 6.285 -8.221 1.474 1.00 0.00 C ATOM 0 H LEU A 29 5.854 -5.093 -1.009 1.00 0.00 H new ATOM 0 HA LEU A 29 5.169 -4.220 1.556 1.00 0.00 H new ATOM 0 HB2 LEU A 29 7.194 -6.087 0.372 1.00 0.00 H new ATOM 0 HB3 LEU A 29 7.327 -5.687 2.073 1.00 0.00 H new ATOM 0 HG LEU A 29 5.252 -6.705 2.603 1.00 0.00 H new ATOM 0 HD11 LEU A 29 3.706 -7.675 0.955 1.00 0.00 H new ATOM 0 HD12 LEU A 29 3.874 -5.914 0.758 1.00 0.00 H new ATOM 0 HD13 LEU A 29 4.706 -7.018 -0.363 1.00 0.00 H new ATOM 0 HD21 LEU A 29 5.575 -9.013 1.714 1.00 0.00 H new ATOM 0 HD22 LEU A 29 6.651 -8.358 0.457 1.00 0.00 H new ATOM 0 HD23 LEU A 29 7.123 -8.262 2.170 1.00 0.00 H new ATOM 463 N THR A 30 7.774 -2.705 0.483 1.00 0.00 N ATOM 464 CA THR A 30 8.672 -1.623 0.793 1.00 0.00 C ATOM 465 C THR A 30 7.886 -0.305 1.012 1.00 0.00 C ATOM 466 O THR A 30 8.289 0.550 1.797 1.00 0.00 O ATOM 467 CB THR A 30 9.668 -1.449 -0.364 1.00 0.00 C ATOM 468 OG1 THR A 30 10.216 -2.736 -0.691 1.00 0.00 O ATOM 469 CG2 THR A 30 10.804 -0.507 0.027 1.00 0.00 C ATOM 0 H THR A 30 7.760 -2.976 -0.500 1.00 0.00 H new ATOM 0 HA THR A 30 9.208 -1.859 1.712 1.00 0.00 H new ATOM 0 HB THR A 30 9.146 -1.020 -1.219 1.00 0.00 H new ATOM 0 HG1 THR A 30 11.148 -2.632 -0.977 1.00 0.00 H new ATOM 0 HG21 THR A 30 11.494 -0.402 -0.810 1.00 0.00 H new ATOM 0 HG22 THR A 30 10.394 0.470 0.284 1.00 0.00 H new ATOM 0 HG23 THR A 30 11.336 -0.915 0.886 1.00 0.00 H new ATOM 477 N ALA A 31 6.735 -0.190 0.364 1.00 0.00 N ATOM 478 CA ALA A 31 5.958 1.044 0.382 1.00 0.00 C ATOM 479 C ALA A 31 4.695 0.922 1.233 1.00 0.00 C ATOM 480 O ALA A 31 3.954 1.895 1.398 1.00 0.00 O ATOM 481 CB ALA A 31 5.594 1.444 -1.039 1.00 0.00 C ATOM 0 H ALA A 31 6.316 -0.941 -0.184 1.00 0.00 H new ATOM 0 HA ALA A 31 6.579 1.816 0.836 1.00 0.00 H new ATOM 0 HB1 ALA A 31 5.014 2.366 -1.020 1.00 0.00 H new ATOM 0 HB2 ALA A 31 6.504 1.600 -1.618 1.00 0.00 H new ATOM 0 HB3 ALA A 31 5.003 0.653 -1.500 1.00 0.00 H new ATOM 487 N ILE A 32 4.446 -0.268 1.775 1.00 0.00 N ATOM 488 CA ILE A 32 3.248 -0.507 2.586 1.00 0.00 C ATOM 489 C ILE A 32 3.211 0.429 3.793 1.00 0.00 C ATOM 490 O ILE A 32 2.188 1.035 4.075 1.00 0.00 O ATOM 491 CB ILE A 32 3.096 -2.017 3.039 1.00 0.00 C ATOM 492 CG1 ILE A 32 1.838 -2.244 3.900 1.00 0.00 C ATOM 493 CG2 ILE A 32 4.316 -2.513 3.790 1.00 0.00 C ATOM 494 CD1 ILE A 32 0.534 -1.959 3.199 1.00 0.00 C ATOM 0 H ILE A 32 5.053 -1.081 1.670 1.00 0.00 H new ATOM 0 HA ILE A 32 2.394 -0.289 1.945 1.00 0.00 H new ATOM 0 HB ILE A 32 2.995 -2.591 2.118 1.00 0.00 H new ATOM 0 HG12 ILE A 32 1.831 -3.278 4.244 1.00 0.00 H new ATOM 0 HG13 ILE A 32 1.903 -1.614 4.787 1.00 0.00 H new ATOM 0 HG21 ILE A 32 4.166 -3.553 4.081 1.00 0.00 H new ATOM 0 HG22 ILE A 32 5.194 -2.438 3.148 1.00 0.00 H new ATOM 0 HG23 ILE A 32 4.466 -1.905 4.682 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -0.295 -2.146 3.882 1.00 0.00 H new ATOM 0 HD12 ILE A 32 0.513 -0.917 2.880 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.440 -2.607 2.328 1.00 0.00 H new ATOM 506 N VAL A 33 4.350 0.605 4.426 1.00 0.00 N ATOM 507 CA VAL A 33 4.452 1.414 5.617 1.00 0.00 C ATOM 508 C VAL A 33 4.147 2.900 5.368 1.00 0.00 C ATOM 509 O VAL A 33 3.275 3.469 6.025 1.00 0.00 O ATOM 510 CB VAL A 33 5.810 1.211 6.345 1.00 0.00 C ATOM 511 CG1 VAL A 33 5.863 -0.184 6.955 1.00 0.00 C ATOM 512 CG2 VAL A 33 6.983 1.391 5.382 1.00 0.00 C ATOM 0 H VAL A 33 5.232 0.190 4.127 1.00 0.00 H new ATOM 0 HA VAL A 33 3.670 1.058 6.288 1.00 0.00 H new ATOM 0 HB VAL A 33 5.890 1.962 7.131 1.00 0.00 H new ATOM 0 HG11 VAL A 33 6.817 -0.322 7.464 1.00 0.00 H new ATOM 0 HG12 VAL A 33 5.049 -0.299 7.671 1.00 0.00 H new ATOM 0 HG13 VAL A 33 5.761 -0.930 6.167 1.00 0.00 H new ATOM 0 HG21 VAL A 33 7.920 1.243 5.919 1.00 0.00 H new ATOM 0 HG22 VAL A 33 6.907 0.661 4.576 1.00 0.00 H new ATOM 0 HG23 VAL A 33 6.959 2.397 4.964 1.00 0.00 H new ATOM 522 N ASP A 34 4.793 3.496 4.381 1.00 0.00 N ATOM 523 CA ASP A 34 4.600 4.916 4.102 1.00 0.00 C ATOM 524 C ASP A 34 3.229 5.174 3.505 1.00 0.00 C ATOM 525 O ASP A 34 2.574 6.206 3.809 1.00 0.00 O ATOM 526 CB ASP A 34 5.714 5.488 3.209 1.00 0.00 C ATOM 527 CG ASP A 34 5.799 4.857 1.834 1.00 0.00 C ATOM 528 OD1 ASP A 34 6.473 3.825 1.692 1.00 0.00 O ATOM 529 OD2 ASP A 34 5.226 5.410 0.871 1.00 0.00 O ATOM 0 H ASP A 34 5.452 3.026 3.761 1.00 0.00 H new ATOM 0 HA ASP A 34 4.657 5.441 5.056 1.00 0.00 H new ATOM 0 HB2 ASP A 34 5.556 6.560 3.094 1.00 0.00 H new ATOM 0 HB3 ASP A 34 6.671 5.359 3.715 1.00 0.00 H new ATOM 534 N HIS A 35 2.760 4.251 2.678 1.00 0.00 N ATOM 535 CA HIS A 35 1.436 4.379 2.137 1.00 0.00 C ATOM 536 C HIS A 35 0.412 4.301 3.258 1.00 0.00 C ATOM 537 O HIS A 35 -0.418 5.172 3.379 1.00 0.00 O ATOM 538 CB HIS A 35 1.131 3.344 1.019 1.00 0.00 C ATOM 539 CG HIS A 35 -0.300 3.405 0.547 1.00 0.00 C ATOM 540 ND1 HIS A 35 -0.726 4.114 -0.540 1.00 0.00 N ATOM 541 CD2 HIS A 35 -1.398 2.883 1.100 1.00 0.00 C ATOM 542 CE1 HIS A 35 -2.043 4.039 -0.634 1.00 0.00 C ATOM 543 NE2 HIS A 35 -2.481 3.287 0.393 1.00 0.00 N ATOM 0 H HIS A 35 3.274 3.423 2.377 1.00 0.00 H new ATOM 0 HA HIS A 35 1.373 5.356 1.659 1.00 0.00 H new ATOM 0 HB2 HIS A 35 1.796 3.521 0.174 1.00 0.00 H new ATOM 0 HB3 HIS A 35 1.345 2.341 1.389 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -0.120 4.624 -1.182 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.419 2.243 1.970 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -2.656 4.498 -1.396 1.00 0.00 H new ATOM 551 N LEU A 36 0.499 3.270 4.086 1.00 0.00 N ATOM 552 CA LEU A 36 -0.461 3.062 5.171 1.00 0.00 C ATOM 553 C LEU A 36 -0.470 4.269 6.112 1.00 0.00 C ATOM 554 O LEU A 36 -1.527 4.701 6.569 1.00 0.00 O ATOM 555 CB LEU A 36 -0.162 1.722 5.904 1.00 0.00 C ATOM 556 CG LEU A 36 -1.156 1.216 6.978 1.00 0.00 C ATOM 557 CD1 LEU A 36 -0.919 -0.262 7.226 1.00 0.00 C ATOM 558 CD2 LEU A 36 -0.986 1.958 8.297 1.00 0.00 C ATOM 0 H LEU A 36 1.228 2.558 4.030 1.00 0.00 H new ATOM 0 HA LEU A 36 -1.467 2.979 4.760 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -0.073 0.944 5.145 1.00 0.00 H new ATOM 0 HB3 LEU A 36 0.815 1.817 6.378 1.00 0.00 H new ATOM 0 HG LEU A 36 -2.165 1.394 6.605 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -1.618 -0.621 7.982 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -1.071 -0.815 6.299 1.00 0.00 H new ATOM 0 HD13 LEU A 36 0.102 -0.413 7.575 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -1.701 1.575 9.025 1.00 0.00 H new ATOM 0 HD22 LEU A 36 0.027 1.809 8.670 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -1.162 3.022 8.141 1.00 0.00 H new ATOM 570 N GLU A 37 0.684 4.833 6.353 1.00 0.00 N ATOM 571 CA GLU A 37 0.778 6.017 7.179 1.00 0.00 C ATOM 572 C GLU A 37 0.165 7.262 6.533 1.00 0.00 C ATOM 573 O GLU A 37 -0.529 8.022 7.203 1.00 0.00 O ATOM 574 CB GLU A 37 2.221 6.299 7.594 1.00 0.00 C ATOM 575 CG GLU A 37 2.756 5.339 8.632 1.00 0.00 C ATOM 576 CD GLU A 37 1.938 5.384 9.895 1.00 0.00 C ATOM 577 OE1 GLU A 37 2.035 6.381 10.644 1.00 0.00 O ATOM 578 OE2 GLU A 37 1.185 4.442 10.167 1.00 0.00 O ATOM 0 H GLU A 37 1.575 4.494 5.991 1.00 0.00 H new ATOM 0 HA GLU A 37 0.187 5.796 8.068 1.00 0.00 H new ATOM 0 HB2 GLU A 37 2.858 6.256 6.711 1.00 0.00 H new ATOM 0 HB3 GLU A 37 2.285 7.315 7.985 1.00 0.00 H new ATOM 0 HG2 GLU A 37 2.751 4.326 8.230 1.00 0.00 H new ATOM 0 HG3 GLU A 37 3.793 5.587 8.859 1.00 0.00 H new ATOM 585 N ASN A 38 0.339 7.449 5.227 1.00 0.00 N ATOM 586 CA ASN A 38 -0.042 8.706 4.635 1.00 0.00 C ATOM 587 C ASN A 38 -1.351 8.617 3.925 1.00 0.00 C ATOM 588 O ASN A 38 -1.928 9.631 3.532 1.00 0.00 O ATOM 589 CB ASN A 38 1.093 9.242 3.735 1.00 0.00 C ATOM 590 CG ASN A 38 0.751 10.518 2.967 1.00 0.00 C ATOM 591 OD1 ASN A 38 0.295 10.465 1.819 1.00 0.00 O ATOM 592 ND2 ASN A 38 0.944 11.651 3.582 1.00 0.00 N ATOM 0 H ASN A 38 0.731 6.762 4.583 1.00 0.00 H new ATOM 0 HA ASN A 38 -0.193 9.430 5.436 1.00 0.00 H new ATOM 0 HB2 ASN A 38 1.970 9.431 4.354 1.00 0.00 H new ATOM 0 HB3 ASN A 38 1.368 8.467 3.020 1.00 0.00 H new ATOM 0 HD21 ASN A 38 0.717 12.529 3.116 1.00 0.00 H new ATOM 0 HD22 ASN A 38 1.322 11.659 4.529 1.00 0.00 H new ATOM 599 N HIS A 39 -1.879 7.435 3.826 1.00 0.00 N ATOM 600 CA HIS A 39 -3.064 7.285 3.063 1.00 0.00 C ATOM 601 C HIS A 39 -4.278 7.856 3.790 1.00 0.00 C ATOM 602 O HIS A 39 -4.276 7.942 5.026 1.00 0.00 O ATOM 603 CB HIS A 39 -3.294 5.851 2.552 1.00 0.00 C ATOM 604 CG HIS A 39 -3.905 4.825 3.510 1.00 0.00 C ATOM 605 ND1 HIS A 39 -4.464 3.637 3.053 1.00 0.00 N ATOM 606 CD2 HIS A 39 -4.023 4.802 4.848 1.00 0.00 C ATOM 607 CE1 HIS A 39 -4.911 2.950 4.106 1.00 0.00 C ATOM 608 NE2 HIS A 39 -4.638 3.644 5.185 1.00 0.00 N ATOM 0 H HIS A 39 -1.514 6.584 4.255 1.00 0.00 H new ATOM 0 HA HIS A 39 -2.920 7.881 2.162 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -3.938 5.911 1.675 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -2.333 5.460 2.216 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -3.688 5.568 5.531 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -5.409 1.992 4.075 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -4.857 3.354 6.138 1.00 0.00 H new ATOM 616 N CYS A 40 -5.272 8.251 3.053 1.00 0.00 N ATOM 617 CA CYS A 40 -6.466 8.798 3.633 1.00 0.00 C ATOM 618 C CYS A 40 -7.604 7.794 3.528 1.00 0.00 C ATOM 619 O CYS A 40 -7.696 7.052 2.549 1.00 0.00 O ATOM 620 CB CYS A 40 -6.832 10.098 2.924 1.00 0.00 C ATOM 621 SG CYS A 40 -5.512 11.335 2.964 1.00 0.00 S ATOM 0 H CYS A 40 -5.281 8.204 2.034 1.00 0.00 H new ATOM 0 HA CYS A 40 -6.290 9.010 4.688 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -7.083 9.879 1.886 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -7.726 10.516 3.387 1.00 0.00 H new ATOM 0 HG CYS A 40 -5.902 12.406 2.339 1.00 0.00 H new ATOM 627 N ALA A 41 -8.447 7.753 4.532 1.00 0.00 N ATOM 628 CA ALA A 41 -9.594 6.884 4.515 1.00 0.00 C ATOM 629 C ALA A 41 -10.672 7.533 3.672 1.00 0.00 C ATOM 630 O ALA A 41 -11.191 8.605 4.018 1.00 0.00 O ATOM 631 CB ALA A 41 -10.094 6.625 5.933 1.00 0.00 C ATOM 0 H ALA A 41 -8.357 8.317 5.377 1.00 0.00 H new ATOM 0 HA ALA A 41 -9.323 5.920 4.085 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -10.961 5.966 5.898 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -9.304 6.154 6.517 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -10.375 7.570 6.398 1.00 0.00 H new ATOM 637 N GLY A 42 -10.978 6.925 2.563 1.00 0.00 N ATOM 638 CA GLY A 42 -11.938 7.492 1.652 1.00 0.00 C ATOM 639 C GLY A 42 -11.245 8.075 0.445 1.00 0.00 C ATOM 640 O GLY A 42 -11.807 8.903 -0.271 1.00 0.00 O ATOM 0 H GLY A 42 -10.578 6.035 2.264 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -12.645 6.725 1.337 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -12.513 8.268 2.158 1.00 0.00 H new ATOM 644 N ALA A 43 -10.015 7.654 0.238 1.00 0.00 N ATOM 645 CA ALA A 43 -9.218 8.077 -0.882 1.00 0.00 C ATOM 646 C ALA A 43 -9.741 7.424 -2.143 1.00 0.00 C ATOM 647 O ALA A 43 -9.768 6.190 -2.267 1.00 0.00 O ATOM 648 CB ALA A 43 -7.763 7.708 -0.663 1.00 0.00 C ATOM 0 H ALA A 43 -9.538 6.998 0.856 1.00 0.00 H new ATOM 0 HA ALA A 43 -9.284 9.160 -0.982 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -7.172 8.034 -1.519 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -7.396 8.197 0.239 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -7.674 6.627 -0.552 1.00 0.00 H new ATOM 654 N SER A 44 -10.230 8.218 -3.034 1.00 0.00 N ATOM 655 CA SER A 44 -10.756 7.739 -4.264 1.00 0.00 C ATOM 656 C SER A 44 -10.432 8.756 -5.362 1.00 0.00 C ATOM 657 O SER A 44 -9.298 8.738 -5.879 1.00 0.00 O ATOM 658 CB SER A 44 -12.272 7.519 -4.111 1.00 0.00 C ATOM 659 OG SER A 44 -12.541 6.666 -2.983 1.00 0.00 O ATOM 660 OXT SER A 44 -11.281 9.601 -5.685 1.00 0.00 O ATOM 0 H SER A 44 -10.276 9.231 -2.926 1.00 0.00 H new ATOM 0 HA SER A 44 -10.308 6.784 -4.540 1.00 0.00 H new ATOM 0 HB2 SER A 44 -12.774 8.477 -3.979 1.00 0.00 H new ATOM 0 HB3 SER A 44 -12.675 7.071 -5.019 1.00 0.00 H new ATOM 0 HG SER A 44 -13.508 6.535 -2.895 1.00 0.00 H new TER 666 SER A 44 HETATM 667 ZN ZN A 101 -4.445 3.004 1.053 1.00 0.00 ZN