USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 319 hydrogens (9 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 2 MED H2 : A 2 MED N : A 1 ILE C :(H bumps) USER MOD NoAdj-H: A 2 MED H : A 2 MED N : A 1 ILE C :(H bumps) USER MOD Set 1.1: A 7 GLN : amide:sc= -1.18 K(o=-2.4,f=-5.1) USER MOD Set 1.2: A 12 HIS : no HD1:sc= -1.17 K(o=-2.4,f=-6.2) USER MOD Single : A 1 ILE N :NH3+ 152:sc= -4.36! (180deg=-6.13!) USER MOD Single : A 2 MED CE :methyl 176:sc= 0 (180deg=-0.0315) USER MOD Single : A 6 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 180:sc= -0.393 USER MOD Single : A 13 SER OG : rot 74:sc= 1.17 USER MOD Single : A 19 LYS NZ :NH3+ -111:sc= -0.127 (180deg=-0.294) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= 0 K(o=0,f=-0.66) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 MET CE :methyl -125:sc= -1.28 (180deg=-5.71!) USER MOD Single : A 30 THR OG1 : rot -116:sc= 0.627 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= -0.363 X(o=-0.36,f=0) USER MOD Single : A 36 ASN : amide:sc= 0.341 X(o=0.34,f=-0.033) USER MOD Single : A 37 GLN : amide:sc= -1.73 K(o=-1.7,f=-3.1!) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -2.974 7.489 -15.323 1.00 0.00 N ATOM 2 CA ILE A 1 -2.681 8.918 -15.604 1.00 0.00 C ATOM 3 C ILE A 1 -1.609 9.456 -14.660 1.00 0.00 C ATOM 4 O ILE A 1 -1.497 9.014 -13.517 1.00 0.00 O ATOM 5 CB ILE A 1 -3.946 9.792 -15.473 1.00 0.00 C ATOM 6 CG1 ILE A 1 -4.512 9.716 -14.049 1.00 0.00 C ATOM 7 CG2 ILE A 1 -4.994 9.375 -16.498 1.00 0.00 C ATOM 8 CD1 ILE A 1 -5.154 8.386 -13.709 1.00 0.00 C ATOM 0 H1 ILE A 1 -3.955 7.276 -15.596 1.00 0.00 H new ATOM 0 H2 ILE A 1 -2.324 6.888 -15.869 1.00 0.00 H new ATOM 0 H3 ILE A 1 -2.848 7.302 -14.308 1.00 0.00 H new ATOM 0 HA ILE A 1 -2.319 8.968 -16.631 1.00 0.00 H new ATOM 0 HB ILE A 1 -3.670 10.828 -15.672 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -3.708 9.911 -13.339 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -5.250 10.507 -13.920 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -5.879 10.003 -16.390 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -4.587 9.491 -17.502 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -5.267 8.332 -16.336 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -5.529 8.414 -12.686 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -5.981 8.196 -14.393 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -4.415 7.591 -13.803 1.00 0.00 H new HETATM 22 N MED A 2 -0.824 10.410 -15.147 1.00 0.00 N HETATM 23 CA MED A 2 0.238 11.009 -14.347 1.00 0.00 C HETATM 24 C MED A 2 1.350 10.000 -14.077 1.00 0.00 C HETATM 25 O MED A 2 1.897 9.401 -15.003 1.00 0.00 O HETATM 26 CB MED A 2 0.811 12.237 -15.058 1.00 0.00 C HETATM 27 CG MED A 2 1.337 13.301 -14.108 1.00 0.00 C HETATM 28 SD MED A 2 0.229 14.717 -13.965 1.00 0.00 S HETATM 29 CE MED A 2 -1.019 14.060 -12.862 1.00 0.00 C HETATM 0 HG3 MED A 2 1.486 12.860 -13.122 1.00 0.00 H new HETATM 0 HG2 MED A 2 2.312 13.642 -14.455 1.00 0.00 H new HETATM 0 HE3 MED A 2 -1.739 14.842 -12.620 1.00 0.00 H new HETATM 0 HE2 MED A 2 -1.534 13.231 -13.347 1.00 0.00 H new HETATM 0 HE1 MED A 2 -0.545 13.707 -11.946 1.00 0.00 H new HETATM 0 HB3 MED A 2 1.618 11.920 -15.718 1.00 0.00 H new HETATM 0 HB2 MED A 2 0.037 12.675 -15.688 1.00 0.00 H new HETATM 0 HA MED A 2 -0.190 11.317 -13.393 1.00 0.00 H new ATOM 39 N PHE A 3 1.680 9.818 -12.803 1.00 0.00 N ATOM 40 CA PHE A 3 2.728 8.880 -12.411 1.00 0.00 C ATOM 41 C PHE A 3 2.314 8.089 -11.174 1.00 0.00 C ATOM 42 O PHE A 3 2.003 6.901 -11.261 1.00 0.00 O ATOM 43 CB PHE A 3 4.035 9.630 -12.141 1.00 0.00 C ATOM 44 CG PHE A 3 5.211 9.073 -12.892 1.00 0.00 C ATOM 45 CD1 PHE A 3 5.515 9.528 -14.165 1.00 0.00 C ATOM 46 CD2 PHE A 3 6.013 8.096 -12.325 1.00 0.00 C ATOM 47 CE1 PHE A 3 6.598 9.019 -14.858 1.00 0.00 C ATOM 48 CE2 PHE A 3 7.096 7.583 -13.013 1.00 0.00 C ATOM 49 CZ PHE A 3 7.388 8.045 -14.280 1.00 0.00 C ATOM 0 H PHE A 3 1.238 10.307 -12.024 1.00 0.00 H new ATOM 0 HA PHE A 3 2.883 8.179 -13.231 1.00 0.00 H new ATOM 0 HB2 PHE A 3 3.905 10.678 -12.410 1.00 0.00 H new ATOM 0 HB3 PHE A 3 4.248 9.599 -11.073 1.00 0.00 H new ATOM 0 HD1 PHE A 3 4.899 10.289 -14.621 1.00 0.00 H new ATOM 0 HD2 PHE A 3 5.789 7.731 -11.334 1.00 0.00 H new ATOM 0 HE1 PHE A 3 6.825 9.382 -15.849 1.00 0.00 H new ATOM 0 HE2 PHE A 3 7.713 6.821 -12.560 1.00 0.00 H new ATOM 0 HZ PHE A 3 8.234 7.645 -14.819 1.00 0.00 H new ATOM 59 N PHE A 4 2.316 8.755 -10.024 1.00 0.00 N ATOM 60 CA PHE A 4 1.942 8.115 -8.769 1.00 0.00 C ATOM 61 C PHE A 4 0.672 8.736 -8.197 1.00 0.00 C ATOM 62 O PHE A 4 0.725 9.745 -7.495 1.00 0.00 O ATOM 63 CB PHE A 4 3.082 8.231 -7.754 1.00 0.00 C ATOM 64 CG PHE A 4 3.113 7.108 -6.756 1.00 0.00 C ATOM 65 CD1 PHE A 4 2.164 7.032 -5.749 1.00 0.00 C ATOM 66 CD2 PHE A 4 4.092 6.130 -6.826 1.00 0.00 C ATOM 67 CE1 PHE A 4 2.190 6.001 -4.831 1.00 0.00 C ATOM 68 CE2 PHE A 4 4.123 5.096 -5.909 1.00 0.00 C ATOM 69 CZ PHE A 4 3.171 5.031 -4.910 1.00 0.00 C ATOM 0 H PHE A 4 2.573 9.738 -9.936 1.00 0.00 H new ATOM 0 HA PHE A 4 1.749 7.061 -8.971 1.00 0.00 H new ATOM 0 HB2 PHE A 4 4.032 8.258 -8.288 1.00 0.00 H new ATOM 0 HB3 PHE A 4 2.989 9.177 -7.221 1.00 0.00 H new ATOM 0 HD1 PHE A 4 1.395 7.788 -5.682 1.00 0.00 H new ATOM 0 HD2 PHE A 4 4.839 6.176 -7.605 1.00 0.00 H new ATOM 0 HE1 PHE A 4 1.444 5.953 -4.052 1.00 0.00 H new ATOM 0 HE2 PHE A 4 4.891 4.339 -5.974 1.00 0.00 H new ATOM 0 HZ PHE A 4 3.193 4.224 -4.193 1.00 0.00 H new ATOM 79 N GLU A 5 -0.468 8.126 -8.503 1.00 0.00 N ATOM 80 CA GLU A 5 -1.753 8.619 -8.019 1.00 0.00 C ATOM 81 C GLU A 5 -2.648 7.463 -7.582 1.00 0.00 C ATOM 82 O GLU A 5 -3.674 7.187 -8.205 1.00 0.00 O ATOM 83 CB GLU A 5 -2.448 9.440 -9.107 1.00 0.00 C ATOM 84 CG GLU A 5 -3.420 10.474 -8.560 1.00 0.00 C ATOM 85 CD GLU A 5 -3.799 11.519 -9.591 1.00 0.00 C ATOM 86 OE1 GLU A 5 -4.054 11.140 -10.754 1.00 0.00 O ATOM 87 OE2 GLU A 5 -3.840 12.715 -9.236 1.00 0.00 O ATOM 0 H GLU A 5 -0.529 7.290 -9.084 1.00 0.00 H new ATOM 0 HA GLU A 5 -1.570 9.258 -7.155 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -1.692 9.946 -9.708 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -2.985 8.765 -9.773 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -4.321 9.971 -8.210 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -2.973 10.966 -7.696 1.00 0.00 H new ATOM 94 N MET A 6 -2.251 6.790 -6.507 1.00 0.00 N ATOM 95 CA MET A 6 -3.015 5.663 -5.986 1.00 0.00 C ATOM 96 C MET A 6 -3.940 6.108 -4.858 1.00 0.00 C ATOM 97 O MET A 6 -3.997 7.289 -4.516 1.00 0.00 O ATOM 98 CB MET A 6 -2.072 4.568 -5.485 1.00 0.00 C ATOM 99 CG MET A 6 -1.381 3.804 -6.602 1.00 0.00 C ATOM 100 SD MET A 6 -0.366 2.445 -5.988 1.00 0.00 S ATOM 101 CE MET A 6 0.413 1.894 -7.504 1.00 0.00 C ATOM 0 H MET A 6 -1.405 7.006 -5.980 1.00 0.00 H new ATOM 0 HA MET A 6 -3.625 5.265 -6.797 1.00 0.00 H new ATOM 0 HB2 MET A 6 -1.316 5.018 -4.841 1.00 0.00 H new ATOM 0 HB3 MET A 6 -2.637 3.866 -4.871 1.00 0.00 H new ATOM 0 HG2 MET A 6 -2.132 3.411 -7.287 1.00 0.00 H new ATOM 0 HG3 MET A 6 -0.756 4.490 -7.174 1.00 0.00 H new ATOM 0 HE1 MET A 6 1.074 1.055 -7.289 1.00 0.00 H new ATOM 0 HE2 MET A 6 -0.353 1.580 -8.213 1.00 0.00 H new ATOM 0 HE3 MET A 6 0.992 2.711 -7.933 1.00 0.00 H new ATOM 111 N GLN A 7 -4.665 5.153 -4.282 1.00 0.00 N ATOM 112 CA GLN A 7 -5.588 5.447 -3.191 1.00 0.00 C ATOM 113 C GLN A 7 -5.424 4.443 -2.055 1.00 0.00 C ATOM 114 O GLN A 7 -4.607 3.525 -2.136 1.00 0.00 O ATOM 115 CB GLN A 7 -7.031 5.431 -3.700 1.00 0.00 C ATOM 116 CG GLN A 7 -7.409 6.671 -4.493 1.00 0.00 C ATOM 117 CD GLN A 7 -8.910 6.835 -4.640 1.00 0.00 C ATOM 118 OE1 GLN A 7 -9.457 6.694 -5.734 1.00 0.00 O ATOM 119 NE2 GLN A 7 -9.583 7.136 -3.535 1.00 0.00 N ATOM 0 H GLN A 7 -4.631 4.170 -4.553 1.00 0.00 H new ATOM 0 HA GLN A 7 -5.356 6.441 -2.808 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -7.177 4.551 -4.326 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -7.706 5.333 -2.850 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -6.998 7.552 -4.000 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -6.955 6.618 -5.482 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -9.088 7.243 -2.650 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -10.595 7.260 -3.572 1.00 0.00 H new ATOM 128 N ALA A 8 -6.205 4.624 -0.995 1.00 0.00 N ATOM 129 CA ALA A 8 -6.145 3.734 0.158 1.00 0.00 C ATOM 130 C ALA A 8 -6.886 2.430 -0.116 1.00 0.00 C ATOM 131 O ALA A 8 -7.903 2.416 -0.810 1.00 0.00 O ATOM 132 CB ALA A 8 -6.720 4.424 1.387 1.00 0.00 C ATOM 0 H ALA A 8 -6.886 5.378 -0.911 1.00 0.00 H new ATOM 0 HA ALA A 8 -5.099 3.493 0.347 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -6.669 3.748 2.241 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -6.144 5.324 1.602 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -7.759 4.694 1.200 1.00 0.00 H new ATOM 138 N CYS A 9 -6.369 1.335 0.432 1.00 0.00 N ATOM 139 CA CYS A 9 -6.980 0.024 0.245 1.00 0.00 C ATOM 140 C CYS A 9 -8.333 -0.055 0.943 1.00 0.00 C ATOM 141 O CYS A 9 -9.228 -0.775 0.504 1.00 0.00 O ATOM 142 CB CYS A 9 -6.060 -1.073 0.780 1.00 0.00 C ATOM 143 SG CYS A 9 -6.450 -2.738 0.154 1.00 0.00 S ATOM 0 H CYS A 9 -5.528 1.330 1.009 1.00 0.00 H new ATOM 0 HA CYS A 9 -7.132 -0.124 -0.824 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -5.030 -0.829 0.518 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -6.118 -1.083 1.868 1.00 0.00 H new ATOM 148 N TRP A 10 -8.475 0.691 2.032 1.00 0.00 N ATOM 149 CA TRP A 10 -9.724 0.705 2.790 1.00 0.00 C ATOM 150 C TRP A 10 -10.646 1.823 2.305 1.00 0.00 C ATOM 151 O TRP A 10 -11.839 1.830 2.610 1.00 0.00 O ATOM 152 CB TRP A 10 -9.460 0.871 4.295 1.00 0.00 C ATOM 153 CG TRP A 10 -8.075 1.327 4.633 1.00 0.00 C ATOM 154 CD1 TRP A 10 -6.920 0.599 4.595 1.00 0.00 C ATOM 155 CD2 TRP A 10 -7.715 2.630 5.063 1.00 0.00 C ATOM 156 NE1 TRP A 10 -5.859 1.386 4.979 1.00 0.00 N ATOM 157 CE2 TRP A 10 -6.325 2.643 5.272 1.00 0.00 C ATOM 158 CE3 TRP A 10 -8.446 3.785 5.286 1.00 0.00 C ATOM 159 CZ2 TRP A 10 -5.652 3.784 5.699 1.00 0.00 C ATOM 160 CZ3 TRP A 10 -7.785 4.922 5.710 1.00 0.00 C ATOM 161 CH2 TRP A 10 -6.397 4.915 5.912 1.00 0.00 C ATOM 0 H TRP A 10 -7.744 1.293 2.411 1.00 0.00 H new ATOM 0 HA TRP A 10 -10.213 -0.255 2.625 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -10.174 1.588 4.700 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -9.647 -0.081 4.792 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -6.850 -0.439 4.307 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -4.886 1.085 5.036 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -9.515 3.797 5.131 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -4.584 3.779 5.857 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -8.345 5.828 5.888 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -5.905 5.818 6.242 1.00 0.00 H new ATOM 172 N SER A 11 -10.089 2.766 1.550 1.00 0.00 N ATOM 173 CA SER A 11 -10.865 3.883 1.029 1.00 0.00 C ATOM 174 C SER A 11 -11.904 3.398 0.024 1.00 0.00 C ATOM 175 O SER A 11 -12.985 3.976 -0.096 1.00 0.00 O ATOM 176 CB SER A 11 -9.940 4.909 0.371 1.00 0.00 C ATOM 177 OG SER A 11 -9.632 5.964 1.264 1.00 0.00 O ATOM 0 H SER A 11 -9.104 2.777 1.287 1.00 0.00 H new ATOM 0 HA SER A 11 -11.385 4.355 1.863 1.00 0.00 H new ATOM 0 HB2 SER A 11 -9.020 4.420 0.049 1.00 0.00 H new ATOM 0 HB3 SER A 11 -10.416 5.312 -0.523 1.00 0.00 H new ATOM 0 HG SER A 11 -9.038 6.605 0.820 1.00 0.00 H new ATOM 183 N HIS A 12 -11.569 2.332 -0.696 1.00 0.00 N ATOM 184 CA HIS A 12 -12.472 1.767 -1.692 1.00 0.00 C ATOM 185 C HIS A 12 -13.134 0.497 -1.167 1.00 0.00 C ATOM 186 O HIS A 12 -14.304 0.510 -0.783 1.00 0.00 O ATOM 187 CB HIS A 12 -11.713 1.467 -2.986 1.00 0.00 C ATOM 188 CG HIS A 12 -11.312 2.696 -3.743 1.00 0.00 C ATOM 189 ND1 HIS A 12 -11.948 3.912 -3.598 1.00 0.00 N ATOM 190 CD2 HIS A 12 -10.331 2.894 -4.656 1.00 0.00 C ATOM 191 CE1 HIS A 12 -11.378 4.802 -4.390 1.00 0.00 C ATOM 192 NE2 HIS A 12 -10.394 4.211 -5.041 1.00 0.00 N ATOM 0 H HIS A 12 -10.679 1.842 -0.608 1.00 0.00 H new ATOM 0 HA HIS A 12 -13.251 2.500 -1.899 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -10.820 0.889 -2.748 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -12.336 0.843 -3.627 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -9.630 2.154 -5.014 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -11.668 5.838 -4.488 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -9.779 4.660 -5.720 1.00 0.00 H new ATOM 201 N SER A 13 -12.379 -0.599 -1.153 1.00 0.00 N ATOM 202 CA SER A 13 -12.893 -1.882 -0.672 1.00 0.00 C ATOM 203 C SER A 13 -11.919 -3.015 -0.985 1.00 0.00 C ATOM 204 O SER A 13 -12.161 -3.826 -1.879 1.00 0.00 O ATOM 205 CB SER A 13 -14.257 -2.184 -1.301 1.00 0.00 C ATOM 206 OG SER A 13 -15.314 -1.744 -0.465 1.00 0.00 O ATOM 0 H SER A 13 -11.409 -0.626 -1.469 1.00 0.00 H new ATOM 0 HA SER A 13 -13.006 -1.810 0.410 1.00 0.00 H new ATOM 0 HB2 SER A 13 -14.329 -1.694 -2.272 1.00 0.00 H new ATOM 0 HB3 SER A 13 -14.350 -3.256 -1.477 1.00 0.00 H new ATOM 0 HG SER A 13 -15.375 -0.767 -0.502 1.00 0.00 H new ATOM 212 N GLY A 14 -10.819 -3.066 -0.241 1.00 0.00 N ATOM 213 CA GLY A 14 -9.831 -4.102 -0.450 1.00 0.00 C ATOM 214 C GLY A 14 -9.267 -4.626 0.854 1.00 0.00 C ATOM 215 O GLY A 14 -9.747 -4.277 1.933 1.00 0.00 O ATOM 0 H GLY A 14 -10.596 -2.406 0.504 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -10.281 -4.924 -1.006 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -9.020 -3.710 -1.063 1.00 0.00 H new ATOM 219 N VAL A 15 -8.246 -5.465 0.753 1.00 0.00 N ATOM 220 CA VAL A 15 -7.609 -6.043 1.930 1.00 0.00 C ATOM 221 C VAL A 15 -6.094 -6.109 1.763 1.00 0.00 C ATOM 222 O VAL A 15 -5.583 -6.078 0.643 1.00 0.00 O ATOM 223 CB VAL A 15 -8.143 -7.458 2.219 1.00 0.00 C ATOM 224 CG1 VAL A 15 -7.643 -7.953 3.568 1.00 0.00 C ATOM 225 CG2 VAL A 15 -9.664 -7.478 2.167 1.00 0.00 C ATOM 0 H VAL A 15 -7.839 -5.762 -0.134 1.00 0.00 H new ATOM 0 HA VAL A 15 -7.850 -5.391 2.770 1.00 0.00 H new ATOM 0 HB VAL A 15 -7.767 -8.131 1.448 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -8.031 -8.954 3.755 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -6.553 -7.981 3.564 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -7.986 -7.279 4.353 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -10.022 -8.487 2.374 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -10.063 -6.791 2.914 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -9.998 -7.170 1.176 1.00 0.00 H new ATOM 235 N CYS A 16 -5.384 -6.209 2.881 1.00 0.00 N ATOM 236 CA CYS A 16 -3.929 -6.288 2.860 1.00 0.00 C ATOM 237 C CYS A 16 -3.471 -7.734 3.014 1.00 0.00 C ATOM 238 O CYS A 16 -3.426 -8.268 4.123 1.00 0.00 O ATOM 239 CB CYS A 16 -3.330 -5.428 3.976 1.00 0.00 C ATOM 240 SG CYS A 16 -3.510 -3.634 3.712 1.00 0.00 S ATOM 0 H CYS A 16 -5.794 -6.237 3.815 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.580 -5.910 1.899 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.805 -5.695 4.920 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.271 -5.665 4.074 1.00 0.00 H new ATOM 245 N ARG A 17 -3.140 -8.366 1.894 1.00 0.00 N ATOM 246 CA ARG A 17 -2.696 -9.755 1.901 1.00 0.00 C ATOM 247 C ARG A 17 -1.176 -9.849 1.814 1.00 0.00 C ATOM 248 O ARG A 17 -0.501 -8.878 1.475 1.00 0.00 O ATOM 249 CB ARG A 17 -3.340 -10.519 0.745 1.00 0.00 C ATOM 250 CG ARG A 17 -4.853 -10.380 0.700 1.00 0.00 C ATOM 251 CD ARG A 17 -5.547 -11.707 0.964 1.00 0.00 C ATOM 252 NE ARG A 17 -6.947 -11.529 1.341 1.00 0.00 N ATOM 253 CZ ARG A 17 -7.662 -12.442 1.996 1.00 0.00 C ATOM 254 NH1 ARG A 17 -7.114 -13.598 2.347 1.00 0.00 N ATOM 255 NH2 ARG A 17 -8.929 -12.197 2.300 1.00 0.00 N ATOM 0 H ARG A 17 -3.171 -7.938 0.969 1.00 0.00 H new ATOM 0 HA ARG A 17 -3.008 -10.205 2.844 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -2.921 -10.161 -0.196 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -3.082 -11.575 0.828 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -5.174 -9.648 1.441 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -5.155 -9.999 -0.276 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -5.489 -12.330 0.072 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -5.023 -12.238 1.758 1.00 0.00 H new ATOM 0 HE ARG A 17 -7.404 -10.653 1.087 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -6.140 -13.792 2.115 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -7.667 -14.293 2.849 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -9.355 -11.310 2.032 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -9.477 -12.896 2.802 1.00 0.00 H new ATOM 269 N ASP A 18 -0.644 -11.026 2.131 1.00 0.00 N ATOM 270 CA ASP A 18 0.792 -11.252 2.100 1.00 0.00 C ATOM 271 C ASP A 18 1.332 -11.195 0.678 1.00 0.00 C ATOM 272 O ASP A 18 0.738 -11.742 -0.252 1.00 0.00 O ATOM 273 CB ASP A 18 1.129 -12.604 2.731 1.00 0.00 C ATOM 274 CG ASP A 18 2.400 -12.558 3.555 1.00 0.00 C ATOM 275 OD1 ASP A 18 2.335 -12.120 4.723 1.00 0.00 O ATOM 276 OD2 ASP A 18 3.462 -12.958 3.033 1.00 0.00 O ATOM 0 H ASP A 18 -1.191 -11.839 2.413 1.00 0.00 H new ATOM 0 HA ASP A 18 1.266 -10.457 2.676 1.00 0.00 H new ATOM 0 HB2 ASP A 18 0.301 -12.923 3.364 1.00 0.00 H new ATOM 0 HB3 ASP A 18 1.236 -13.352 1.945 1.00 0.00 H new ATOM 281 N LYS A 19 2.464 -10.525 0.525 1.00 0.00 N ATOM 282 CA LYS A 19 3.110 -10.382 -0.775 1.00 0.00 C ATOM 283 C LYS A 19 3.616 -11.726 -1.299 1.00 0.00 C ATOM 284 O LYS A 19 3.960 -11.850 -2.474 1.00 0.00 O ATOM 285 CB LYS A 19 4.277 -9.396 -0.671 1.00 0.00 C ATOM 286 CG LYS A 19 3.975 -8.031 -1.263 1.00 0.00 C ATOM 287 CD LYS A 19 5.240 -7.338 -1.743 1.00 0.00 C ATOM 288 CE LYS A 19 5.013 -6.613 -3.060 1.00 0.00 C ATOM 289 NZ LYS A 19 3.829 -5.712 -3.001 1.00 0.00 N ATOM 0 H LYS A 19 2.959 -10.068 1.291 1.00 0.00 H new ATOM 0 HA LYS A 19 2.369 -10.002 -1.478 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.548 -9.276 0.378 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.145 -9.818 -1.178 1.00 0.00 H new ATOM 0 HG2 LYS A 19 3.281 -8.140 -2.096 1.00 0.00 H new ATOM 0 HG3 LYS A 19 3.481 -7.411 -0.515 1.00 0.00 H new ATOM 0 HD2 LYS A 19 5.575 -6.627 -0.988 1.00 0.00 H new ATOM 0 HD3 LYS A 19 6.035 -8.073 -1.864 1.00 0.00 H new ATOM 0 HE2 LYS A 19 5.900 -6.031 -3.312 1.00 0.00 H new ATOM 0 HE3 LYS A 19 4.874 -7.343 -3.857 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 3.073 -6.092 -3.606 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 3.489 -5.649 -2.020 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 4.097 -4.765 -3.336 1.00 0.00 H new ATOM 303 N SER A 20 3.672 -12.726 -0.423 1.00 0.00 N ATOM 304 CA SER A 20 4.153 -14.049 -0.808 1.00 0.00 C ATOM 305 C SER A 20 3.002 -15.017 -1.072 1.00 0.00 C ATOM 306 O SER A 20 3.197 -16.233 -1.072 1.00 0.00 O ATOM 307 CB SER A 20 5.066 -14.611 0.283 1.00 0.00 C ATOM 308 OG SER A 20 6.332 -14.969 -0.244 1.00 0.00 O ATOM 0 H SER A 20 3.391 -12.646 0.554 1.00 0.00 H new ATOM 0 HA SER A 20 4.714 -13.940 -1.736 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.194 -13.870 1.072 1.00 0.00 H new ATOM 0 HB3 SER A 20 4.598 -15.484 0.739 1.00 0.00 H new ATOM 0 HG SER A 20 6.897 -15.324 0.474 1.00 0.00 H new ATOM 314 N GLU A 21 1.807 -14.483 -1.304 1.00 0.00 N ATOM 315 CA GLU A 21 0.651 -15.313 -1.572 1.00 0.00 C ATOM 316 C GLU A 21 0.560 -15.644 -3.049 1.00 0.00 C ATOM 317 O GLU A 21 1.036 -14.899 -3.906 1.00 0.00 O ATOM 318 CB GLU A 21 -0.632 -14.622 -1.115 1.00 0.00 C ATOM 319 CG GLU A 21 -1.562 -15.529 -0.328 1.00 0.00 C ATOM 320 CD GLU A 21 -2.921 -15.683 -0.982 1.00 0.00 C ATOM 321 OE1 GLU A 21 -3.607 -14.659 -1.176 1.00 0.00 O ATOM 322 OE2 GLU A 21 -3.299 -16.830 -1.301 1.00 0.00 O ATOM 0 H GLU A 21 1.620 -13.480 -1.311 1.00 0.00 H new ATOM 0 HA GLU A 21 0.768 -16.240 -1.010 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -0.372 -13.760 -0.500 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -1.162 -14.242 -1.989 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -1.101 -16.511 -0.222 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -1.690 -15.127 0.677 1.00 0.00 H new ATOM 329 N ARG A 22 -0.049 -16.775 -3.323 1.00 0.00 N ATOM 330 CA ARG A 22 -0.220 -17.260 -4.677 1.00 0.00 C ATOM 331 C ARG A 22 -1.679 -17.180 -5.121 1.00 0.00 C ATOM 332 O ARG A 22 -1.987 -17.350 -6.301 1.00 0.00 O ATOM 333 CB ARG A 22 0.270 -18.699 -4.752 1.00 0.00 C ATOM 334 CG ARG A 22 1.672 -18.832 -5.314 1.00 0.00 C ATOM 335 CD ARG A 22 1.699 -19.706 -6.558 1.00 0.00 C ATOM 336 NE ARG A 22 0.636 -19.356 -7.497 1.00 0.00 N ATOM 337 CZ ARG A 22 0.221 -20.153 -8.479 1.00 0.00 C ATOM 338 NH1 ARG A 22 0.776 -21.346 -8.654 1.00 0.00 N ATOM 339 NH2 ARG A 22 -0.753 -19.758 -9.287 1.00 0.00 N ATOM 0 H ARG A 22 -0.443 -17.389 -2.610 1.00 0.00 H new ATOM 0 HA ARG A 22 0.362 -16.629 -5.349 1.00 0.00 H new ATOM 0 HB2 ARG A 22 0.244 -19.136 -3.754 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -0.417 -19.277 -5.370 1.00 0.00 H new ATOM 0 HG2 ARG A 22 2.063 -17.843 -5.555 1.00 0.00 H new ATOM 0 HG3 ARG A 22 2.329 -19.258 -4.556 1.00 0.00 H new ATOM 0 HD2 ARG A 22 2.666 -19.605 -7.051 1.00 0.00 H new ATOM 0 HD3 ARG A 22 1.597 -20.752 -6.268 1.00 0.00 H new ATOM 0 HE ARG A 22 0.185 -18.447 -7.394 1.00 0.00 H new ATOM 0 HH11 ARG A 22 1.524 -21.656 -8.034 1.00 0.00 H new ATOM 0 HH12 ARG A 22 0.454 -21.953 -9.408 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -1.185 -18.843 -9.156 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -1.071 -20.369 -10.039 1.00 0.00 H new ATOM 353 N ASN A 23 -2.574 -16.925 -4.173 1.00 0.00 N ATOM 354 CA ASN A 23 -3.997 -16.828 -4.475 1.00 0.00 C ATOM 355 C ASN A 23 -4.546 -15.466 -4.069 1.00 0.00 C ATOM 356 O ASN A 23 -5.338 -15.357 -3.132 1.00 0.00 O ATOM 357 CB ASN A 23 -4.769 -17.940 -3.760 1.00 0.00 C ATOM 358 CG ASN A 23 -5.990 -18.389 -4.538 1.00 0.00 C ATOM 359 OD1 ASN A 23 -6.690 -17.575 -5.140 1.00 0.00 O ATOM 360 ND2 ASN A 23 -6.252 -19.691 -4.528 1.00 0.00 N ATOM 0 H ASN A 23 -2.340 -16.782 -3.191 1.00 0.00 H new ATOM 0 HA ASN A 23 -4.125 -16.944 -5.551 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -4.109 -18.793 -3.602 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -5.078 -17.589 -2.775 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -7.061 -20.052 -5.033 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -5.644 -20.330 -4.015 1.00 0.00 H new ATOM 367 N CYS A 24 -4.117 -14.427 -4.775 1.00 0.00 N ATOM 368 CA CYS A 24 -4.564 -13.072 -4.481 1.00 0.00 C ATOM 369 C CYS A 24 -4.825 -12.284 -5.761 1.00 0.00 C ATOM 370 O CYS A 24 -4.085 -12.400 -6.738 1.00 0.00 O ATOM 371 CB CYS A 24 -3.519 -12.348 -3.631 1.00 0.00 C ATOM 372 SG CYS A 24 -4.217 -11.114 -2.488 1.00 0.00 S ATOM 0 H CYS A 24 -3.462 -14.497 -5.553 1.00 0.00 H new ATOM 0 HA CYS A 24 -5.500 -13.140 -3.927 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.960 -13.086 -3.055 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.807 -11.854 -4.292 1.00 0.00 H new ATOM 377 N LYS A 25 -5.879 -11.473 -5.742 1.00 0.00 N ATOM 378 CA LYS A 25 -6.238 -10.652 -6.892 1.00 0.00 C ATOM 379 C LYS A 25 -5.752 -9.217 -6.695 1.00 0.00 C ATOM 380 O LYS A 25 -6.458 -8.390 -6.119 1.00 0.00 O ATOM 381 CB LYS A 25 -7.754 -10.663 -7.102 1.00 0.00 C ATOM 382 CG LYS A 25 -8.311 -12.033 -7.452 1.00 0.00 C ATOM 383 CD LYS A 25 -9.762 -12.170 -7.022 1.00 0.00 C ATOM 384 CE LYS A 25 -10.146 -13.626 -6.810 1.00 0.00 C ATOM 385 NZ LYS A 25 -11.568 -13.771 -6.394 1.00 0.00 N ATOM 0 H LYS A 25 -6.500 -11.367 -4.940 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.756 -11.070 -7.776 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.240 -10.303 -6.195 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.007 -9.963 -7.898 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -8.232 -12.195 -8.527 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -7.712 -12.805 -6.968 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.923 -11.612 -6.100 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -10.410 -11.728 -7.779 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -9.979 -14.183 -7.732 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -9.499 -14.065 -6.050 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -11.790 -14.778 -6.260 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -11.722 -13.261 -5.501 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -12.187 -13.375 -7.130 1.00 0.00 H new ATOM 399 N PRO A 26 -4.530 -8.904 -7.163 1.00 0.00 N ATOM 400 CA PRO A 26 -3.949 -7.562 -7.024 1.00 0.00 C ATOM 401 C PRO A 26 -4.779 -6.490 -7.722 1.00 0.00 C ATOM 402 O PRO A 26 -5.036 -6.572 -8.924 1.00 0.00 O ATOM 403 CB PRO A 26 -2.571 -7.686 -7.684 1.00 0.00 C ATOM 404 CG PRO A 26 -2.660 -8.897 -8.547 1.00 0.00 C ATOM 405 CD PRO A 26 -3.614 -9.827 -7.856 1.00 0.00 C ATOM 0 HA PRO A 26 -3.906 -7.252 -5.980 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -2.335 -6.799 -8.272 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -1.784 -7.792 -6.937 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -3.018 -8.640 -9.544 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -1.682 -9.362 -8.670 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -4.143 -10.464 -8.565 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -3.100 -10.487 -7.157 1.00 0.00 H new ATOM 413 N MET A 27 -5.189 -5.481 -6.959 1.00 0.00 N ATOM 414 CA MET A 27 -5.983 -4.384 -7.499 1.00 0.00 C ATOM 415 C MET A 27 -5.140 -3.118 -7.622 1.00 0.00 C ATOM 416 O MET A 27 -4.468 -2.714 -6.672 1.00 0.00 O ATOM 417 CB MET A 27 -7.197 -4.118 -6.607 1.00 0.00 C ATOM 418 CG MET A 27 -8.165 -3.099 -7.184 1.00 0.00 C ATOM 419 SD MET A 27 -8.847 -3.611 -8.772 1.00 0.00 S ATOM 420 CE MET A 27 -10.502 -4.096 -8.289 1.00 0.00 C ATOM 0 H MET A 27 -4.984 -5.401 -5.963 1.00 0.00 H new ATOM 0 HA MET A 27 -6.328 -4.670 -8.493 1.00 0.00 H new ATOM 0 HB2 MET A 27 -7.727 -5.056 -6.440 1.00 0.00 H new ATOM 0 HB3 MET A 27 -6.852 -3.769 -5.634 1.00 0.00 H new ATOM 0 HG2 MET A 27 -8.980 -2.937 -6.478 1.00 0.00 H new ATOM 0 HG3 MET A 27 -7.653 -2.144 -7.304 1.00 0.00 H new ATOM 0 HE1 MET A 27 -10.690 -5.120 -8.613 1.00 0.00 H new ATOM 0 HE2 MET A 27 -10.597 -4.035 -7.205 1.00 0.00 H new ATOM 0 HE3 MET A 27 -11.227 -3.429 -8.755 1.00 0.00 H new ATOM 430 N ALA A 28 -5.176 -2.500 -8.797 1.00 0.00 N ATOM 431 CA ALA A 28 -4.411 -1.284 -9.043 1.00 0.00 C ATOM 432 C ALA A 28 -5.067 -0.073 -8.386 1.00 0.00 C ATOM 433 O ALA A 28 -6.031 -0.208 -7.633 1.00 0.00 O ATOM 434 CB ALA A 28 -4.256 -1.054 -10.539 1.00 0.00 C ATOM 0 H ALA A 28 -5.726 -2.821 -9.594 1.00 0.00 H new ATOM 0 HA ALA A 28 -3.424 -1.412 -8.599 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -3.683 -0.143 -10.710 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -3.733 -1.900 -10.985 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -5.241 -0.954 -10.996 1.00 0.00 H new ATOM 440 N TRP A 29 -4.537 1.111 -8.684 1.00 0.00 N ATOM 441 CA TRP A 29 -5.060 2.358 -8.136 1.00 0.00 C ATOM 442 C TRP A 29 -5.347 2.239 -6.642 1.00 0.00 C ATOM 443 O TRP A 29 -6.339 2.775 -6.146 1.00 0.00 O ATOM 444 CB TRP A 29 -6.330 2.773 -8.881 1.00 0.00 C ATOM 445 CG TRP A 29 -6.370 2.313 -10.308 1.00 0.00 C ATOM 446 CD1 TRP A 29 -7.228 1.402 -10.852 1.00 0.00 C ATOM 447 CD2 TRP A 29 -5.513 2.744 -11.371 1.00 0.00 C ATOM 448 NE1 TRP A 29 -6.957 1.239 -12.190 1.00 0.00 N ATOM 449 CE2 TRP A 29 -5.908 2.052 -12.532 1.00 0.00 C ATOM 450 CE3 TRP A 29 -4.450 3.647 -11.454 1.00 0.00 C ATOM 451 CZ2 TRP A 29 -5.277 2.236 -13.759 1.00 0.00 C ATOM 452 CZ3 TRP A 29 -3.824 3.830 -12.673 1.00 0.00 C ATOM 453 CH2 TRP A 29 -4.239 3.127 -13.812 1.00 0.00 C ATOM 0 H TRP A 29 -3.739 1.232 -9.307 1.00 0.00 H new ATOM 0 HA TRP A 29 -4.296 3.124 -8.271 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -7.196 2.372 -8.355 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -6.417 3.859 -8.856 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -8.006 0.885 -10.311 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -7.455 0.615 -12.825 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -4.123 4.193 -10.581 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 -5.595 1.695 -14.638 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -3.002 4.526 -12.749 1.00 0.00 H new ATOM 0 HH2 TRP A 29 -3.730 3.291 -14.750 1.00 0.00 H new ATOM 464 N THR A 30 -4.472 1.538 -5.927 1.00 0.00 N ATOM 465 CA THR A 30 -4.633 1.354 -4.489 1.00 0.00 C ATOM 466 C THR A 30 -3.491 0.524 -3.910 1.00 0.00 C ATOM 467 O THR A 30 -3.004 -0.409 -4.547 1.00 0.00 O ATOM 468 CB THR A 30 -5.971 0.679 -4.184 1.00 0.00 C ATOM 469 OG1 THR A 30 -6.097 0.420 -2.798 1.00 0.00 O ATOM 470 CG2 THR A 30 -6.162 -0.631 -4.918 1.00 0.00 C ATOM 0 H THR A 30 -3.645 1.089 -6.320 1.00 0.00 H new ATOM 0 HA THR A 30 -4.615 2.339 -4.022 1.00 0.00 H new ATOM 0 HB THR A 30 -6.733 1.380 -4.524 1.00 0.00 H new ATOM 0 HG1 THR A 30 -6.139 -0.548 -2.648 1.00 0.00 H new ATOM 0 HG21 THR A 30 -7.131 -1.057 -4.657 1.00 0.00 H new ATOM 0 HG22 THR A 30 -6.121 -0.455 -5.993 1.00 0.00 H new ATOM 0 HG23 THR A 30 -5.372 -1.326 -4.634 1.00 0.00 H new ATOM 478 N TYR A 31 -3.072 0.872 -2.698 1.00 0.00 N ATOM 479 CA TYR A 31 -1.989 0.160 -2.028 1.00 0.00 C ATOM 480 C TYR A 31 -2.303 -0.035 -0.549 1.00 0.00 C ATOM 481 O TYR A 31 -3.309 0.466 -0.047 1.00 0.00 O ATOM 482 CB TYR A 31 -0.673 0.921 -2.188 1.00 0.00 C ATOM 483 CG TYR A 31 -0.729 2.346 -1.686 1.00 0.00 C ATOM 484 CD1 TYR A 31 -0.434 2.649 -0.362 1.00 0.00 C ATOM 485 CD2 TYR A 31 -1.078 3.389 -2.535 1.00 0.00 C ATOM 486 CE1 TYR A 31 -0.486 3.950 0.101 1.00 0.00 C ATOM 487 CE2 TYR A 31 -1.130 4.692 -2.080 1.00 0.00 C ATOM 488 CZ TYR A 31 -0.833 4.967 -0.762 1.00 0.00 C ATOM 489 OH TYR A 31 -0.885 6.264 -0.306 1.00 0.00 O ATOM 0 H TYR A 31 -3.466 1.643 -2.159 1.00 0.00 H new ATOM 0 HA TYR A 31 -1.889 -0.821 -2.493 1.00 0.00 H new ATOM 0 HB2 TYR A 31 0.112 0.387 -1.653 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -0.393 0.927 -3.241 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -0.160 1.855 0.316 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -1.312 3.177 -3.568 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -0.256 4.169 1.133 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -1.402 5.491 -2.753 1.00 0.00 H new ATOM 0 HH TYR A 31 -1.144 6.859 -1.040 1.00 0.00 H new ATOM 499 N CYS A 32 -1.436 -0.766 0.145 1.00 0.00 N ATOM 500 CA CYS A 32 -1.625 -1.025 1.568 1.00 0.00 C ATOM 501 C CYS A 32 -0.705 -0.150 2.409 1.00 0.00 C ATOM 502 O CYS A 32 0.306 0.358 1.923 1.00 0.00 O ATOM 503 CB CYS A 32 -1.377 -2.502 1.876 1.00 0.00 C ATOM 504 SG CYS A 32 -1.597 -2.960 3.626 1.00 0.00 S ATOM 0 H CYS A 32 -0.598 -1.189 -0.254 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.656 -0.779 1.823 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.053 -3.105 1.269 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.362 -2.757 1.572 1.00 0.00 H new ATOM 509 N GLU A 33 -1.072 0.024 3.670 1.00 0.00 N ATOM 510 CA GLU A 33 -0.293 0.844 4.593 1.00 0.00 C ATOM 511 C GLU A 33 1.119 0.294 4.769 1.00 0.00 C ATOM 512 O GLU A 33 2.068 1.049 4.979 1.00 0.00 O ATOM 513 CB GLU A 33 -0.995 0.924 5.951 1.00 0.00 C ATOM 514 CG GLU A 33 -1.804 2.196 6.143 1.00 0.00 C ATOM 515 CD GLU A 33 -2.552 2.217 7.462 1.00 0.00 C ATOM 516 OE1 GLU A 33 -1.888 2.223 8.521 1.00 0.00 O ATOM 517 OE2 GLU A 33 -3.801 2.228 7.436 1.00 0.00 O ATOM 0 H GLU A 33 -1.907 -0.393 4.081 1.00 0.00 H new ATOM 0 HA GLU A 33 -0.216 1.844 4.167 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -1.655 0.063 6.061 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -0.248 0.856 6.742 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -1.138 3.057 6.094 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -2.516 2.297 5.324 1.00 0.00 H new ATOM 524 N ASN A 34 1.253 -1.026 4.687 1.00 0.00 N ATOM 525 CA ASN A 34 2.549 -1.672 4.844 1.00 0.00 C ATOM 526 C ASN A 34 3.262 -1.802 3.502 1.00 0.00 C ATOM 527 O ASN A 34 2.622 -1.924 2.457 1.00 0.00 O ATOM 528 CB ASN A 34 2.377 -3.052 5.481 1.00 0.00 C ATOM 529 CG ASN A 34 3.439 -3.344 6.522 1.00 0.00 C ATOM 530 OD1 ASN A 34 3.160 -3.368 7.721 1.00 0.00 O ATOM 531 ND2 ASN A 34 4.666 -3.569 6.068 1.00 0.00 N ATOM 0 H ASN A 34 0.480 -1.668 4.513 1.00 0.00 H new ATOM 0 HA ASN A 34 3.161 -1.050 5.497 1.00 0.00 H new ATOM 0 HB2 ASN A 34 1.392 -3.116 5.943 1.00 0.00 H new ATOM 0 HB3 ASN A 34 2.414 -3.815 4.704 1.00 0.00 H new ATOM 0 HD21 ASN A 34 5.422 -3.772 6.722 1.00 0.00 H new ATOM 0 HD22 ASN A 34 4.852 -3.539 5.066 1.00 0.00 H new ATOM 538 N ARG A 35 4.591 -1.775 3.539 1.00 0.00 N ATOM 539 CA ARG A 35 5.394 -1.891 2.327 1.00 0.00 C ATOM 540 C ARG A 35 5.729 -3.350 2.016 1.00 0.00 C ATOM 541 O ARG A 35 6.638 -3.631 1.235 1.00 0.00 O ATOM 542 CB ARG A 35 6.683 -1.077 2.469 1.00 0.00 C ATOM 543 CG ARG A 35 6.832 0.015 1.422 1.00 0.00 C ATOM 544 CD ARG A 35 8.283 0.195 1.003 1.00 0.00 C ATOM 545 NE ARG A 35 8.839 1.457 1.487 1.00 0.00 N ATOM 546 CZ ARG A 35 8.573 2.642 0.941 1.00 0.00 C ATOM 547 NH1 ARG A 35 7.764 2.731 -0.106 1.00 0.00 N ATOM 548 NH2 ARG A 35 9.119 3.740 1.445 1.00 0.00 N ATOM 0 H ARG A 35 5.135 -1.674 4.396 1.00 0.00 H new ATOM 0 HA ARG A 35 4.807 -1.496 1.498 1.00 0.00 H new ATOM 0 HB2 ARG A 35 6.710 -0.624 3.460 1.00 0.00 H new ATOM 0 HB3 ARG A 35 7.537 -1.751 2.403 1.00 0.00 H new ATOM 0 HG2 ARG A 35 6.229 -0.233 0.549 1.00 0.00 H new ATOM 0 HG3 ARG A 35 6.448 0.955 1.819 1.00 0.00 H new ATOM 0 HD2 ARG A 35 8.877 -0.634 1.387 1.00 0.00 H new ATOM 0 HD3 ARG A 35 8.354 0.161 -0.084 1.00 0.00 H new ATOM 0 HE ARG A 35 9.467 1.428 2.290 1.00 0.00 H new ATOM 0 HH11 ARG A 35 7.342 1.889 -0.497 1.00 0.00 H new ATOM 0 HH12 ARG A 35 7.564 3.641 -0.520 1.00 0.00 H new ATOM 0 HH21 ARG A 35 9.742 3.676 2.250 1.00 0.00 H new ATOM 0 HH22 ARG A 35 8.916 4.648 1.028 1.00 0.00 H new ATOM 562 N ASN A 36 4.992 -4.275 2.626 1.00 0.00 N ATOM 563 CA ASN A 36 5.212 -5.695 2.408 1.00 0.00 C ATOM 564 C ASN A 36 3.879 -6.420 2.241 1.00 0.00 C ATOM 565 O ASN A 36 3.811 -7.646 2.331 1.00 0.00 O ATOM 566 CB ASN A 36 5.984 -6.286 3.586 1.00 0.00 C ATOM 567 CG ASN A 36 6.929 -7.395 3.166 1.00 0.00 C ATOM 568 OD1 ASN A 36 8.043 -7.500 3.678 1.00 0.00 O ATOM 569 ND2 ASN A 36 6.490 -8.229 2.231 1.00 0.00 N ATOM 0 H ASN A 36 4.236 -4.062 3.276 1.00 0.00 H new ATOM 0 HA ASN A 36 5.795 -5.824 1.496 1.00 0.00 H new ATOM 0 HB2 ASN A 36 6.552 -5.496 4.076 1.00 0.00 H new ATOM 0 HB3 ASN A 36 5.278 -6.674 4.320 1.00 0.00 H new ATOM 0 HD21 ASN A 36 7.084 -8.994 1.910 1.00 0.00 H new ATOM 0 HD22 ASN A 36 5.559 -8.105 1.833 1.00 0.00 H new ATOM 576 N GLN A 37 2.823 -5.649 2.007 1.00 0.00 N ATOM 577 CA GLN A 37 1.492 -6.201 1.836 1.00 0.00 C ATOM 578 C GLN A 37 0.820 -5.608 0.600 1.00 0.00 C ATOM 579 O GLN A 37 0.950 -4.414 0.327 1.00 0.00 O ATOM 580 CB GLN A 37 0.659 -5.912 3.085 1.00 0.00 C ATOM 581 CG GLN A 37 0.033 -7.152 3.694 1.00 0.00 C ATOM 582 CD GLN A 37 -0.414 -6.937 5.127 1.00 0.00 C ATOM 583 OE1 GLN A 37 -0.074 -5.932 5.752 1.00 0.00 O ATOM 584 NE2 GLN A 37 -1.180 -7.885 5.656 1.00 0.00 N ATOM 0 H GLN A 37 2.868 -4.633 1.932 1.00 0.00 H new ATOM 0 HA GLN A 37 1.568 -7.279 1.695 1.00 0.00 H new ATOM 0 HB2 GLN A 37 1.292 -5.430 3.831 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -0.130 -5.204 2.830 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -0.824 -7.455 3.092 1.00 0.00 H new ATOM 0 HG3 GLN A 37 0.752 -7.971 3.661 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -1.437 -8.701 5.101 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -1.511 -7.796 6.617 1.00 0.00 H new ATOM 593 N LYS A 38 0.109 -6.445 -0.147 1.00 0.00 N ATOM 594 CA LYS A 38 -0.573 -5.995 -1.356 1.00 0.00 C ATOM 595 C LYS A 38 -2.055 -5.756 -1.095 1.00 0.00 C ATOM 596 O LYS A 38 -2.641 -6.352 -0.191 1.00 0.00 O ATOM 597 CB LYS A 38 -0.413 -7.017 -2.489 1.00 0.00 C ATOM 598 CG LYS A 38 0.761 -7.967 -2.311 1.00 0.00 C ATOM 599 CD LYS A 38 1.316 -8.426 -3.653 1.00 0.00 C ATOM 600 CE LYS A 38 1.387 -9.942 -3.740 1.00 0.00 C ATOM 601 NZ LYS A 38 1.020 -10.440 -5.095 1.00 0.00 N ATOM 0 H LYS A 38 -0.010 -7.436 0.062 1.00 0.00 H new ATOM 0 HA LYS A 38 -0.112 -5.054 -1.657 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -1.330 -7.601 -2.568 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -0.293 -6.482 -3.431 1.00 0.00 H new ATOM 0 HG2 LYS A 38 1.547 -7.472 -1.741 1.00 0.00 H new ATOM 0 HG3 LYS A 38 0.444 -8.834 -1.731 1.00 0.00 H new ATOM 0 HD2 LYS A 38 0.687 -8.044 -4.457 1.00 0.00 H new ATOM 0 HD3 LYS A 38 2.311 -8.006 -3.799 1.00 0.00 H new ATOM 0 HE2 LYS A 38 2.396 -10.273 -3.493 1.00 0.00 H new ATOM 0 HE3 LYS A 38 0.718 -10.380 -2.999 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 1.081 -11.478 -5.112 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 0.048 -10.147 -5.321 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 1.674 -10.043 -5.800 1.00 0.00 H new ATOM 615 N CYS A 39 -2.656 -4.893 -1.905 1.00 0.00 N ATOM 616 CA CYS A 39 -4.073 -4.586 -1.778 1.00 0.00 C ATOM 617 C CYS A 39 -4.872 -5.385 -2.794 1.00 0.00 C ATOM 618 O CYS A 39 -4.878 -5.071 -3.985 1.00 0.00 O ATOM 619 CB CYS A 39 -4.319 -3.091 -1.971 1.00 0.00 C ATOM 620 SG CYS A 39 -6.069 -2.604 -1.836 1.00 0.00 S ATOM 0 H CYS A 39 -2.182 -4.393 -2.658 1.00 0.00 H new ATOM 0 HA CYS A 39 -4.399 -4.861 -0.775 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -3.741 -2.540 -1.230 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -3.945 -2.795 -2.951 1.00 0.00 H new ATOM 625 N CYS A 40 -5.531 -6.432 -2.319 1.00 0.00 N ATOM 626 CA CYS A 40 -6.319 -7.296 -3.180 1.00 0.00 C ATOM 627 C CYS A 40 -7.801 -6.952 -3.101 1.00 0.00 C ATOM 628 O CYS A 40 -8.239 -6.245 -2.193 1.00 0.00 O ATOM 629 CB CYS A 40 -6.097 -8.751 -2.779 1.00 0.00 C ATOM 630 SG CYS A 40 -4.765 -9.583 -3.702 1.00 0.00 S ATOM 0 H CYS A 40 -5.534 -6.703 -1.336 1.00 0.00 H new ATOM 0 HA CYS A 40 -5.996 -7.145 -4.210 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -5.867 -8.792 -1.714 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -7.025 -9.303 -2.926 1.00 0.00 H new ATOM 635 N GLU A 41 -8.568 -7.458 -4.059 1.00 0.00 N ATOM 636 CA GLU A 41 -10.004 -7.208 -4.103 1.00 0.00 C ATOM 637 C GLU A 41 -10.699 -7.811 -2.885 1.00 0.00 C ATOM 638 O GLU A 41 -11.214 -7.089 -2.032 1.00 0.00 O ATOM 639 CB GLU A 41 -10.603 -7.785 -5.389 1.00 0.00 C ATOM 640 CG GLU A 41 -11.175 -6.727 -6.321 1.00 0.00 C ATOM 641 CD GLU A 41 -11.961 -7.327 -7.470 1.00 0.00 C ATOM 642 OE1 GLU A 41 -11.470 -8.299 -8.081 1.00 0.00 O ATOM 643 OE2 GLU A 41 -13.067 -6.824 -7.759 1.00 0.00 O ATOM 0 H GLU A 41 -8.219 -8.045 -4.817 1.00 0.00 H new ATOM 0 HA GLU A 41 -10.162 -6.130 -4.090 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -9.833 -8.346 -5.919 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -11.391 -8.492 -5.128 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -11.822 -6.059 -5.753 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -10.362 -6.121 -6.719 1.00 0.00 H new ATOM 650 N TYR A 42 -10.708 -9.138 -2.811 1.00 0.00 N ATOM 651 CA TYR A 42 -11.338 -9.838 -1.698 1.00 0.00 C ATOM 652 C TYR A 42 -10.391 -10.870 -1.097 1.00 0.00 C ATOM 653 O TYR A 42 -10.700 -11.390 -0.004 1.00 0.00 O ATOM 654 CB TYR A 42 -12.628 -10.518 -2.160 1.00 0.00 C ATOM 655 CG TYR A 42 -13.872 -9.697 -1.904 1.00 0.00 C ATOM 656 CD1 TYR A 42 -14.551 -9.788 -0.695 1.00 0.00 C ATOM 657 CD2 TYR A 42 -14.367 -8.832 -2.872 1.00 0.00 C ATOM 658 CE1 TYR A 42 -15.689 -9.040 -0.458 1.00 0.00 C ATOM 659 CE2 TYR A 42 -15.503 -8.080 -2.642 1.00 0.00 C ATOM 660 CZ TYR A 42 -16.160 -8.188 -1.434 1.00 0.00 C ATOM 661 OH TYR A 42 -17.292 -7.440 -1.201 1.00 0.00 O ATOM 662 OXT TYR A 42 -9.347 -11.151 -1.724 1.00 0.00 O ATOM 0 H TYR A 42 -10.286 -9.750 -3.509 1.00 0.00 H new ATOM 0 HA TYR A 42 -11.579 -9.103 -0.930 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -12.555 -10.729 -3.227 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -12.725 -11.477 -1.652 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -14.184 -10.454 0.072 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -13.856 -8.746 -3.819 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -16.206 -9.123 0.486 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -15.875 -7.411 -3.404 1.00 0.00 H new ATOM 0 HH TYR A 42 -17.489 -6.891 -1.988 1.00 0.00 H new TER 672 TYR A 42