USER MOD reduce.3.24.130724 H: found=0, std=0, add=310, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 309 hydrogens (21 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 HYP H : A 2 HYP N : A 1 GLY C :(H bumps) USER MOD NoAdj-H: A 11 HYP H : A 11 HYP N : A 10 LYS C :(H bumps) USER MOD NoAdj-H: A 29 HYP H : A 29 HYP N : A 28 ALA C :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ -159:sc= 1.29 (180deg=1.11) USER MOD Single : A 11 HYP OD1 : rot 78:sc= 0.0282 USER MOD Single : A 14 TYR OH : rot 107:sc= 0.463 USER MOD Single : A 15 HIS :FLIP no HE2:sc= -1.53 F(o=-2.5,f=-1.5) USER MOD Single : A 20 ASN : amide:sc= -2.21 K(o=-2.2,f=-8.9!) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 29 HYP OD1 : rot 72:sc= 1.28 USER MOD Single : A 30 SER OG : rot 180:sc= 0.113 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 ASN :FLIP amide:sc= -1.4 F(o=-3.8!,f=-1.4) USER MOD Single : A 39 SER OG : rot 180:sc= 0.0957 USER MOD Single : A 40 THR OG1 : rot 180:sc= 0.00727 USER MOD Single : A 41 SER OG : rot 180:sc= 0.179 USER MOD Single : A 42 SER OG : rot 180:sc= 0.00942 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -10.202 9.120 -3.271 1.00 0.00 N ATOM 2 CA GLY A 1 -10.880 8.195 -4.224 1.00 0.00 C ATOM 3 C GLY A 1 -11.743 7.198 -3.444 1.00 0.00 C ATOM 4 O GLY A 1 -11.224 6.319 -2.788 1.00 0.00 O ATOM 0 H1 GLY A 1 -9.616 9.796 -3.801 1.00 0.00 H new ATOM 0 H2 GLY A 1 -10.917 9.638 -2.721 1.00 0.00 H new ATOM 0 H3 GLY A 1 -9.599 8.572 -2.625 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -11.499 8.762 -4.919 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -10.139 7.662 -4.819 1.00 0.00 H new HETATM 10 N HYP A 2 -13.040 7.370 -3.530 1.00 0.00 N HETATM 11 CA HYP A 2 -13.975 6.471 -2.810 1.00 0.00 C HETATM 12 C HYP A 2 -14.070 5.110 -3.513 1.00 0.00 C HETATM 13 O HYP A 2 -14.968 4.869 -4.294 1.00 0.00 O HETATM 14 CB HYP A 2 -15.308 7.214 -2.874 1.00 0.00 C HETATM 15 CG HYP A 2 -15.217 8.096 -4.081 1.00 0.00 C HETATM 16 CD HYP A 2 -13.752 8.409 -4.286 1.00 0.00 C HETATM 17 OD1 HYP A 2 -15.986 9.291 -3.905 1.00 0.00 O HETATM 0 HD23 HYP A 2 -13.505 9.405 -3.919 1.00 0.00 H new HETATM 0 HD22 HYP A 2 -13.485 8.383 -5.343 1.00 0.00 H new HETATM 0 HG HYP A 2 -15.627 7.596 -4.958 1.00 0.00 H new HETATM 0 HD1 HYP A 2 -15.909 9.851 -4.706 1.00 0.00 H new HETATM 0 HB3 HYP A 2 -16.142 6.517 -2.959 1.00 0.00 H new HETATM 0 HB2 HYP A 2 -15.474 7.801 -1.971 1.00 0.00 H new HETATM 0 HA HYP A 2 -13.660 6.258 -1.789 1.00 0.00 H new ATOM 25 N SER A 3 -13.151 4.223 -3.240 1.00 0.00 N ATOM 26 CA SER A 3 -13.185 2.875 -3.889 1.00 0.00 C ATOM 27 C SER A 3 -12.840 1.794 -2.861 1.00 0.00 C ATOM 28 O SER A 3 -12.282 2.082 -1.822 1.00 0.00 O ATOM 29 CB SER A 3 -12.130 2.925 -5.004 1.00 0.00 C ATOM 30 OG SER A 3 -11.105 3.860 -4.670 1.00 0.00 O ATOM 0 H SER A 3 -12.375 4.372 -2.594 1.00 0.00 H new ATOM 0 HA SER A 3 -14.170 2.635 -4.289 1.00 0.00 H new ATOM 0 HB2 SER A 3 -11.697 1.935 -5.149 1.00 0.00 H new ATOM 0 HB3 SER A 3 -12.599 3.209 -5.946 1.00 0.00 H new ATOM 0 HG SER A 3 -10.437 3.883 -5.387 1.00 0.00 H new ATOM 36 N PHE A 4 -13.164 0.557 -3.145 1.00 0.00 N ATOM 37 CA PHE A 4 -12.843 -0.540 -2.174 1.00 0.00 C ATOM 38 C PHE A 4 -11.326 -0.764 -2.105 1.00 0.00 C ATOM 39 O PHE A 4 -10.572 -0.236 -2.906 1.00 0.00 O ATOM 40 CB PHE A 4 -13.563 -1.801 -2.695 1.00 0.00 C ATOM 41 CG PHE A 4 -13.165 -2.108 -4.127 1.00 0.00 C ATOM 42 CD1 PHE A 4 -11.876 -2.579 -4.419 1.00 0.00 C ATOM 43 CD2 PHE A 4 -14.093 -1.938 -5.165 1.00 0.00 C ATOM 44 CE1 PHE A 4 -11.516 -2.869 -5.740 1.00 0.00 C ATOM 45 CE2 PHE A 4 -13.730 -2.227 -6.485 1.00 0.00 C ATOM 46 CZ PHE A 4 -12.444 -2.694 -6.773 1.00 0.00 C ATOM 0 H PHE A 4 -13.633 0.258 -4.000 1.00 0.00 H new ATOM 0 HA PHE A 4 -13.173 -0.291 -1.165 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -13.321 -2.651 -2.057 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -14.642 -1.657 -2.638 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -11.160 -2.718 -3.623 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -15.089 -1.584 -4.945 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -10.522 -3.228 -5.962 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -14.445 -2.089 -7.283 1.00 0.00 H new ATOM 0 HZ PHE A 4 -12.167 -2.920 -7.792 1.00 0.00 H new ATOM 56 N CYS A 5 -10.873 -1.534 -1.149 1.00 0.00 N ATOM 57 CA CYS A 5 -9.403 -1.792 -1.019 1.00 0.00 C ATOM 58 C CYS A 5 -9.129 -2.770 0.131 1.00 0.00 C ATOM 59 O CYS A 5 -10.027 -3.174 0.847 1.00 0.00 O ATOM 60 CB CYS A 5 -8.786 -0.428 -0.703 1.00 0.00 C ATOM 61 SG CYS A 5 -9.565 0.260 0.783 1.00 0.00 S ATOM 0 H CYS A 5 -11.456 -1.996 -0.451 1.00 0.00 H new ATOM 0 HA CYS A 5 -8.987 -2.236 -1.924 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -7.712 -0.530 -0.549 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -8.924 0.249 -1.546 1.00 0.00 H new ATOM 66 N LYS A 6 -7.887 -3.140 0.316 1.00 0.00 N ATOM 67 CA LYS A 6 -7.524 -4.075 1.420 1.00 0.00 C ATOM 68 C LYS A 6 -7.220 -3.267 2.691 1.00 0.00 C ATOM 69 O LYS A 6 -7.059 -2.060 2.642 1.00 0.00 O ATOM 70 CB LYS A 6 -6.274 -4.806 0.911 1.00 0.00 C ATOM 71 CG LYS A 6 -5.969 -6.011 1.804 1.00 0.00 C ATOM 72 CD LYS A 6 -5.042 -6.977 1.062 1.00 0.00 C ATOM 73 CE LYS A 6 -5.876 -8.021 0.306 1.00 0.00 C ATOM 74 NZ LYS A 6 -5.026 -9.247 0.242 1.00 0.00 N ATOM 0 H LYS A 6 -7.102 -2.830 -0.257 1.00 0.00 H new ATOM 0 HA LYS A 6 -8.320 -4.775 1.673 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -6.429 -5.135 -0.117 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -5.423 -4.125 0.903 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -5.500 -5.680 2.731 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -6.895 -6.517 2.078 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -4.412 -6.426 0.363 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -4.377 -7.472 1.769 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -6.814 -8.222 0.823 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -6.132 -7.669 -0.693 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -5.538 -9.999 -0.262 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -4.143 -9.031 -0.263 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -4.804 -9.567 1.207 1.00 0.00 H new ATOM 88 N ALA A 7 -7.144 -3.919 3.819 1.00 0.00 N ATOM 89 CA ALA A 7 -6.860 -3.192 5.100 1.00 0.00 C ATOM 90 C ALA A 7 -5.425 -3.448 5.568 1.00 0.00 C ATOM 91 O ALA A 7 -4.662 -4.136 4.914 1.00 0.00 O ATOM 92 CB ALA A 7 -7.860 -3.767 6.110 1.00 0.00 C ATOM 0 H ALA A 7 -7.266 -4.927 3.914 1.00 0.00 H new ATOM 0 HA ALA A 7 -6.961 -2.113 4.984 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -7.718 -3.286 7.077 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -8.876 -3.585 5.760 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -7.698 -4.840 6.211 1.00 0.00 H new ATOM 98 N ASP A 8 -5.065 -2.896 6.696 1.00 0.00 N ATOM 99 CA ASP A 8 -3.681 -3.091 7.237 1.00 0.00 C ATOM 100 C ASP A 8 -3.412 -4.580 7.492 1.00 0.00 C ATOM 101 O ASP A 8 -4.267 -5.415 7.272 1.00 0.00 O ATOM 102 CB ASP A 8 -3.651 -2.320 8.567 1.00 0.00 C ATOM 103 CG ASP A 8 -3.517 -0.813 8.328 1.00 0.00 C ATOM 104 OD1 ASP A 8 -3.279 -0.412 7.200 1.00 0.00 O ATOM 105 OD2 ASP A 8 -3.658 -0.080 9.292 1.00 0.00 O ATOM 0 H ASP A 8 -5.672 -2.314 7.272 1.00 0.00 H new ATOM 0 HA ASP A 8 -2.922 -2.738 6.539 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -4.563 -2.523 9.129 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -2.817 -2.670 9.175 1.00 0.00 H new ATOM 110 N GLU A 9 -2.225 -4.904 7.961 1.00 0.00 N ATOM 111 CA GLU A 9 -1.845 -6.330 8.262 1.00 0.00 C ATOM 112 C GLU A 9 -1.718 -7.159 6.976 1.00 0.00 C ATOM 113 O GLU A 9 -0.686 -7.728 6.709 1.00 0.00 O ATOM 114 CB GLU A 9 -2.956 -6.886 9.180 1.00 0.00 C ATOM 115 CG GLU A 9 -2.804 -8.410 9.348 1.00 0.00 C ATOM 116 CD GLU A 9 -4.072 -9.119 8.853 1.00 0.00 C ATOM 117 OE1 GLU A 9 -5.146 -8.786 9.328 1.00 0.00 O ATOM 118 OE2 GLU A 9 -3.953 -9.988 8.006 1.00 0.00 O ATOM 0 H GLU A 9 -1.487 -4.226 8.152 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.871 -6.381 8.748 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -2.908 -6.400 10.155 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -3.934 -6.656 8.757 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -1.938 -8.762 8.788 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -2.626 -8.653 10.396 1.00 0.00 H new ATOM 125 N LYS A 10 -2.746 -7.220 6.179 1.00 0.00 N ATOM 126 CA LYS A 10 -2.683 -8.027 4.908 1.00 0.00 C ATOM 127 C LYS A 10 -2.017 -7.210 3.796 1.00 0.00 C ATOM 128 O LYS A 10 -2.605 -6.290 3.276 1.00 0.00 O ATOM 129 CB LYS A 10 -4.140 -8.411 4.543 1.00 0.00 C ATOM 130 CG LYS A 10 -5.135 -7.284 4.868 1.00 0.00 C ATOM 131 CD LYS A 10 -5.781 -7.521 6.242 1.00 0.00 C ATOM 132 CE LYS A 10 -6.590 -8.819 6.238 1.00 0.00 C ATOM 133 NZ LYS A 10 -7.150 -8.931 7.618 1.00 0.00 N ATOM 0 H LYS A 10 -3.635 -6.748 6.345 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.083 -8.928 5.037 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.196 -8.648 3.481 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -4.424 -9.312 5.086 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -4.621 -6.323 4.862 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -5.906 -7.238 4.099 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -5.009 -7.569 7.010 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -6.430 -6.682 6.495 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -7.384 -8.787 5.492 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -5.960 -9.676 5.997 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -7.404 -9.921 7.810 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -6.439 -8.616 8.308 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -7.998 -8.334 7.698 1.00 0.00 H new HETATM 147 N HYP A 11 -0.786 -7.559 3.498 1.00 0.00 N HETATM 148 CA HYP A 11 0.003 -6.827 2.473 1.00 0.00 C HETATM 149 C HYP A 11 -0.454 -7.131 1.039 1.00 0.00 C HETATM 150 O HYP A 11 -1.473 -7.761 0.812 1.00 0.00 O HETATM 151 CB HYP A 11 1.415 -7.347 2.687 1.00 0.00 C HETATM 152 CG HYP A 11 1.270 -8.698 3.313 1.00 0.00 C HETATM 153 CD HYP A 11 -0.021 -8.673 4.082 1.00 0.00 C HETATM 154 OD1 HYP A 11 1.273 -9.748 2.338 1.00 0.00 O HETATM 0 HD23 HYP A 11 0.156 -8.516 5.146 1.00 0.00 H new HETATM 0 HD22 HYP A 11 -0.558 -9.616 3.983 1.00 0.00 H new HETATM 0 HG HYP A 11 2.117 -8.906 3.967 1.00 0.00 H new HETATM 0 HD1 HYP A 11 2.193 -9.922 2.048 1.00 0.00 H new HETATM 0 HB3 HYP A 11 1.954 -7.411 1.742 1.00 0.00 H new HETATM 0 HB2 HYP A 11 1.983 -6.677 3.333 1.00 0.00 H new HETATM 0 HA HYP A 11 -0.102 -5.747 2.581 1.00 0.00 H new ATOM 162 N CYS A 12 0.310 -6.675 0.068 1.00 0.00 N ATOM 163 CA CYS A 12 -0.056 -6.930 -1.360 1.00 0.00 C ATOM 164 C CYS A 12 1.210 -7.019 -2.232 1.00 0.00 C ATOM 165 O CYS A 12 2.321 -6.967 -1.737 1.00 0.00 O ATOM 166 CB CYS A 12 -0.925 -5.738 -1.780 1.00 0.00 C ATOM 167 SG CYS A 12 0.115 -4.428 -2.492 1.00 0.00 S ATOM 0 H CYS A 12 1.167 -6.140 0.206 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.587 -7.874 -1.481 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.669 -6.059 -2.509 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.469 -5.353 -0.918 1.00 0.00 H new ATOM 172 N GLU A 13 1.036 -7.142 -3.523 1.00 0.00 N ATOM 173 CA GLU A 13 2.205 -7.231 -4.452 1.00 0.00 C ATOM 174 C GLU A 13 2.679 -5.823 -4.850 1.00 0.00 C ATOM 175 O GLU A 13 3.863 -5.536 -4.849 1.00 0.00 O ATOM 176 CB GLU A 13 1.670 -7.988 -5.671 1.00 0.00 C ATOM 177 CG GLU A 13 2.802 -8.264 -6.666 1.00 0.00 C ATOM 178 CD GLU A 13 2.316 -9.238 -7.745 1.00 0.00 C ATOM 179 OE1 GLU A 13 1.207 -9.068 -8.224 1.00 0.00 O ATOM 180 OE2 GLU A 13 3.060 -10.139 -8.079 1.00 0.00 O ATOM 0 H GLU A 13 0.124 -7.185 -3.979 1.00 0.00 H new ATOM 0 HA GLU A 13 3.062 -7.731 -4.000 1.00 0.00 H new ATOM 0 HB2 GLU A 13 1.218 -8.928 -5.354 1.00 0.00 H new ATOM 0 HB3 GLU A 13 0.886 -7.405 -6.154 1.00 0.00 H new ATOM 0 HG2 GLU A 13 3.131 -7.332 -7.125 1.00 0.00 H new ATOM 0 HG3 GLU A 13 3.663 -8.683 -6.145 1.00 0.00 H new ATOM 187 N TYR A 14 1.761 -4.950 -5.195 1.00 0.00 N ATOM 188 CA TYR A 14 2.149 -3.561 -5.599 1.00 0.00 C ATOM 189 C TYR A 14 1.999 -2.607 -4.402 1.00 0.00 C ATOM 190 O TYR A 14 2.422 -2.913 -3.304 1.00 0.00 O ATOM 191 CB TYR A 14 1.182 -3.191 -6.740 1.00 0.00 C ATOM 192 CG TYR A 14 1.137 -4.300 -7.762 1.00 0.00 C ATOM 193 CD1 TYR A 14 2.260 -4.571 -8.550 1.00 0.00 C ATOM 194 CD2 TYR A 14 -0.024 -5.068 -7.905 1.00 0.00 C ATOM 195 CE1 TYR A 14 2.218 -5.609 -9.487 1.00 0.00 C ATOM 196 CE2 TYR A 14 -0.065 -6.106 -8.841 1.00 0.00 C ATOM 197 CZ TYR A 14 1.057 -6.377 -9.628 1.00 0.00 C ATOM 198 OH TYR A 14 1.020 -7.404 -10.546 1.00 0.00 O ATOM 0 H TYR A 14 0.759 -5.140 -5.214 1.00 0.00 H new ATOM 0 HA TYR A 14 3.187 -3.490 -5.923 1.00 0.00 H new ATOM 0 HB2 TYR A 14 0.184 -3.015 -6.339 1.00 0.00 H new ATOM 0 HB3 TYR A 14 1.503 -2.263 -7.213 1.00 0.00 H new ATOM 0 HD1 TYR A 14 3.157 -3.981 -8.436 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -0.888 -4.859 -7.292 1.00 0.00 H new ATOM 0 HE1 TYR A 14 3.081 -5.817 -10.101 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -0.962 -6.697 -8.955 1.00 0.00 H new ATOM 0 HH TYR A 14 1.054 -8.264 -10.077 1.00 0.00 H new ATOM 208 N HIS A 15 1.412 -1.452 -4.593 1.00 0.00 N ATOM 209 CA HIS A 15 1.257 -0.499 -3.450 1.00 0.00 C ATOM 210 C HIS A 15 -0.164 0.083 -3.387 1.00 0.00 C ATOM 211 O HIS A 15 -0.405 1.031 -2.670 1.00 0.00 O ATOM 212 CB HIS A 15 2.266 0.623 -3.735 1.00 0.00 C ATOM 213 CG HIS A 15 3.488 0.472 -2.865 1.00 0.00 C ATOM 214 ND1 HIS A 15 4.793 0.860 -3.053 1.00 0.00 N flip ATOM 215 CD2 HIS A 15 3.452 -0.118 -1.608 1.00 0.00 C flip ATOM 216 CE1 HIS A 15 5.553 0.525 -1.939 1.00 0.00 C flip ATOM 217 NE2 HIS A 15 4.698 -0.059 -1.098 1.00 0.00 N flip ATOM 0 H HIS A 15 1.036 -1.129 -5.484 1.00 0.00 H new ATOM 0 HA HIS A 15 1.429 -0.996 -2.495 1.00 0.00 H new ATOM 0 HB2 HIS A 15 2.556 0.600 -4.785 1.00 0.00 H new ATOM 0 HB3 HIS A 15 1.801 1.592 -3.553 1.00 0.00 H new ATOM 0 HD1 HIS A 15 5.151 1.325 -3.887 1.00 0.00 H new ATOM 0 HD2 HIS A 15 2.584 -0.546 -1.127 1.00 0.00 H new ATOM 0 HE1 HIS A 15 6.608 0.700 -1.787 1.00 0.00 H new ATOM 225 N ALA A 16 -1.108 -0.452 -4.126 1.00 0.00 N ATOM 226 CA ALA A 16 -2.497 0.126 -4.084 1.00 0.00 C ATOM 227 C ALA A 16 -3.548 -0.904 -3.647 1.00 0.00 C ATOM 228 O ALA A 16 -4.731 -0.641 -3.725 1.00 0.00 O ATOM 229 CB ALA A 16 -2.771 0.586 -5.518 1.00 0.00 C ATOM 0 H ALA A 16 -0.984 -1.251 -4.748 1.00 0.00 H new ATOM 0 HA ALA A 16 -2.560 0.934 -3.355 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -3.768 1.022 -5.576 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -2.031 1.332 -5.808 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -2.709 -0.268 -6.192 1.00 0.00 H new ATOM 235 N ASP A 17 -3.146 -2.062 -3.187 1.00 0.00 N ATOM 236 CA ASP A 17 -4.159 -3.071 -2.754 1.00 0.00 C ATOM 237 C ASP A 17 -4.898 -2.564 -1.510 1.00 0.00 C ATOM 238 O ASP A 17 -6.103 -2.663 -1.405 1.00 0.00 O ATOM 239 CB ASP A 17 -3.367 -4.336 -2.427 1.00 0.00 C ATOM 240 CG ASP A 17 -4.150 -5.568 -2.877 1.00 0.00 C ATOM 241 OD1 ASP A 17 -4.030 -5.921 -4.035 1.00 0.00 O ATOM 242 OD2 ASP A 17 -4.843 -6.146 -2.059 1.00 0.00 O ATOM 0 H ASP A 17 -2.172 -2.350 -3.093 1.00 0.00 H new ATOM 0 HA ASP A 17 -4.907 -3.258 -3.524 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -2.398 -4.308 -2.925 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -3.174 -4.388 -1.356 1.00 0.00 H new ATOM 247 N CYS A 18 -4.178 -2.003 -0.572 1.00 0.00 N ATOM 248 CA CYS A 18 -4.839 -1.473 0.664 1.00 0.00 C ATOM 249 C CYS A 18 -5.155 0.008 0.472 1.00 0.00 C ATOM 250 O CYS A 18 -4.634 0.644 -0.423 1.00 0.00 O ATOM 251 CB CYS A 18 -3.814 -1.647 1.794 1.00 0.00 C ATOM 252 SG CYS A 18 -3.792 -3.369 2.347 1.00 0.00 S ATOM 0 H CYS A 18 -3.165 -1.888 -0.606 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.771 -1.993 0.886 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.823 -1.355 1.446 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.065 -0.991 2.628 1.00 0.00 H new ATOM 257 N CYS A 19 -5.982 0.575 1.309 1.00 0.00 N ATOM 258 CA CYS A 19 -6.300 2.037 1.167 1.00 0.00 C ATOM 259 C CYS A 19 -5.176 2.900 1.768 1.00 0.00 C ATOM 260 O CYS A 19 -5.424 3.959 2.311 1.00 0.00 O ATOM 261 CB CYS A 19 -7.602 2.248 1.945 1.00 0.00 C ATOM 262 SG CYS A 19 -9.004 2.200 0.798 1.00 0.00 S ATOM 0 H CYS A 19 -6.450 0.099 2.080 1.00 0.00 H new ATOM 0 HA CYS A 19 -6.397 2.326 0.120 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -7.713 1.475 2.705 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -7.576 3.205 2.465 1.00 0.00 H new ATOM 267 N ASN A 20 -3.949 2.445 1.693 1.00 0.00 N ATOM 268 CA ASN A 20 -2.804 3.212 2.273 1.00 0.00 C ATOM 269 C ASN A 20 -1.485 2.688 1.684 1.00 0.00 C ATOM 270 O ASN A 20 -0.945 3.259 0.757 1.00 0.00 O ATOM 271 CB ASN A 20 -2.869 2.959 3.792 1.00 0.00 C ATOM 272 CG ASN A 20 -3.650 1.667 4.074 1.00 0.00 C ATOM 273 OD1 ASN A 20 -3.170 0.587 3.800 1.00 0.00 O ATOM 274 ND2 ASN A 20 -4.857 1.734 4.569 1.00 0.00 N ATOM 0 H ASN A 20 -3.690 1.564 1.249 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.857 4.277 2.049 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -1.861 2.881 4.200 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -3.350 3.801 4.289 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -5.393 0.880 4.724 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -5.264 2.640 4.801 1.00 0.00 H new ATOM 281 N CYS A 21 -0.972 1.599 2.213 1.00 0.00 N ATOM 282 CA CYS A 21 0.307 1.018 1.695 1.00 0.00 C ATOM 283 C CYS A 21 0.322 -0.499 1.944 1.00 0.00 C ATOM 284 O CYS A 21 0.034 -0.952 3.034 1.00 0.00 O ATOM 285 CB CYS A 21 1.416 1.700 2.507 1.00 0.00 C ATOM 286 SG CYS A 21 1.972 3.194 1.646 1.00 0.00 S ATOM 0 H CYS A 21 -1.390 1.085 2.988 1.00 0.00 H new ATOM 0 HA CYS A 21 0.433 1.177 0.624 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.047 1.957 3.500 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.253 1.015 2.645 1.00 0.00 H new ATOM 291 N CYS A 22 0.642 -1.293 0.954 1.00 0.00 N ATOM 292 CA CYS A 22 0.656 -2.775 1.169 1.00 0.00 C ATOM 293 C CYS A 22 2.009 -3.379 0.787 1.00 0.00 C ATOM 294 O CYS A 22 2.166 -3.937 -0.278 1.00 0.00 O ATOM 295 CB CYS A 22 -0.465 -3.329 0.281 1.00 0.00 C ATOM 296 SG CYS A 22 -0.284 -2.755 -1.425 1.00 0.00 S ATOM 0 H CYS A 22 0.892 -0.985 0.014 1.00 0.00 H new ATOM 0 HA CYS A 22 0.501 -3.027 2.218 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.448 -4.419 0.306 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.433 -3.016 0.673 1.00 0.00 H new ATOM 301 N LEU A 23 2.982 -3.301 1.656 1.00 0.00 N ATOM 302 CA LEU A 23 4.313 -3.891 1.316 1.00 0.00 C ATOM 303 C LEU A 23 4.260 -5.403 1.492 1.00 0.00 C ATOM 304 O LEU A 23 3.566 -5.897 2.348 1.00 0.00 O ATOM 305 CB LEU A 23 5.301 -3.273 2.309 1.00 0.00 C ATOM 306 CG LEU A 23 5.766 -1.902 1.804 1.00 0.00 C ATOM 307 CD1 LEU A 23 6.476 -1.149 2.931 1.00 0.00 C ATOM 308 CD2 LEU A 23 6.736 -2.088 0.633 1.00 0.00 C ATOM 0 H LEU A 23 2.917 -2.861 2.574 1.00 0.00 H new ATOM 0 HA LEU A 23 4.604 -3.689 0.285 1.00 0.00 H new ATOM 0 HB2 LEU A 23 4.829 -3.169 3.286 1.00 0.00 H new ATOM 0 HB3 LEU A 23 6.159 -3.932 2.438 1.00 0.00 H new ATOM 0 HG LEU A 23 4.899 -1.330 1.475 1.00 0.00 H new ATOM 0 HD11 LEU A 23 6.805 -0.175 2.567 1.00 0.00 H new ATOM 0 HD12 LEU A 23 5.789 -1.012 3.766 1.00 0.00 H new ATOM 0 HD13 LEU A 23 7.341 -1.723 3.264 1.00 0.00 H new ATOM 0 HD21 LEU A 23 7.066 -1.113 0.275 1.00 0.00 H new ATOM 0 HD22 LEU A 23 7.600 -2.664 0.964 1.00 0.00 H new ATOM 0 HD23 LEU A 23 6.233 -2.620 -0.175 1.00 0.00 H new ATOM 320 N SER A 24 4.981 -6.133 0.679 1.00 0.00 N ATOM 321 CA SER A 24 4.977 -7.635 0.774 1.00 0.00 C ATOM 322 C SER A 24 4.957 -8.109 2.233 1.00 0.00 C ATOM 323 O SER A 24 4.266 -9.052 2.575 1.00 0.00 O ATOM 324 CB SER A 24 6.264 -8.094 0.078 1.00 0.00 C ATOM 325 OG SER A 24 6.110 -9.437 -0.376 1.00 0.00 O ATOM 0 H SER A 24 5.579 -5.754 -0.055 1.00 0.00 H new ATOM 0 HA SER A 24 4.086 -8.054 0.307 1.00 0.00 H new ATOM 0 HB2 SER A 24 6.488 -7.438 -0.764 1.00 0.00 H new ATOM 0 HB3 SER A 24 7.106 -8.027 0.767 1.00 0.00 H new ATOM 0 HG SER A 24 6.933 -9.728 -0.822 1.00 0.00 H new ATOM 331 N GLY A 25 5.704 -7.466 3.086 1.00 0.00 N ATOM 332 CA GLY A 25 5.735 -7.870 4.522 1.00 0.00 C ATOM 333 C GLY A 25 4.339 -7.736 5.138 1.00 0.00 C ATOM 334 O GLY A 25 3.825 -8.672 5.718 1.00 0.00 O ATOM 0 H GLY A 25 6.299 -6.672 2.850 1.00 0.00 H new ATOM 0 HA2 GLY A 25 6.083 -8.899 4.611 1.00 0.00 H new ATOM 0 HA3 GLY A 25 6.443 -7.246 5.068 1.00 0.00 H new ATOM 338 N ILE A 26 3.722 -6.585 5.022 1.00 0.00 N ATOM 339 CA ILE A 26 2.356 -6.391 5.614 1.00 0.00 C ATOM 340 C ILE A 26 1.743 -5.066 5.121 1.00 0.00 C ATOM 341 O ILE A 26 2.443 -4.181 4.647 1.00 0.00 O ATOM 342 CB ILE A 26 2.604 -6.365 7.143 1.00 0.00 C ATOM 343 CG1 ILE A 26 2.052 -7.641 7.779 1.00 0.00 C ATOM 344 CG2 ILE A 26 1.922 -5.156 7.798 1.00 0.00 C ATOM 345 CD1 ILE A 26 2.836 -7.951 9.052 1.00 0.00 C ATOM 0 H ILE A 26 4.104 -5.769 4.543 1.00 0.00 H new ATOM 0 HA ILE A 26 1.653 -7.173 5.329 1.00 0.00 H new ATOM 0 HB ILE A 26 3.680 -6.294 7.304 1.00 0.00 H new ATOM 0 HG12 ILE A 26 0.994 -7.517 8.011 1.00 0.00 H new ATOM 0 HG13 ILE A 26 2.130 -8.473 7.079 1.00 0.00 H new ATOM 0 HG21 ILE A 26 2.115 -5.166 8.871 1.00 0.00 H new ATOM 0 HG22 ILE A 26 2.319 -4.237 7.367 1.00 0.00 H new ATOM 0 HG23 ILE A 26 0.847 -5.205 7.622 1.00 0.00 H new ATOM 0 HD11 ILE A 26 2.445 -8.860 9.508 1.00 0.00 H new ATOM 0 HD12 ILE A 26 3.888 -8.092 8.806 1.00 0.00 H new ATOM 0 HD13 ILE A 26 2.735 -7.122 9.752 1.00 0.00 H new ATOM 357 N CYS A 27 0.440 -4.911 5.239 1.00 0.00 N ATOM 358 CA CYS A 27 -0.190 -3.622 4.801 1.00 0.00 C ATOM 359 C CYS A 27 -0.126 -2.601 5.940 1.00 0.00 C ATOM 360 O CYS A 27 -0.338 -2.932 7.095 1.00 0.00 O ATOM 361 CB CYS A 27 -1.643 -3.934 4.443 1.00 0.00 C ATOM 362 SG CYS A 27 -1.840 -3.786 2.646 1.00 0.00 S ATOM 0 H CYS A 27 -0.203 -5.609 5.613 1.00 0.00 H new ATOM 0 HA CYS A 27 0.333 -3.198 3.944 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.906 -4.940 4.771 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.315 -3.246 4.955 1.00 0.00 H new ATOM 367 N ALA A 28 0.162 -1.364 5.617 1.00 0.00 N ATOM 368 CA ALA A 28 0.253 -0.303 6.660 1.00 0.00 C ATOM 369 C ALA A 28 -0.534 0.943 6.216 1.00 0.00 C ATOM 370 O ALA A 28 -0.645 1.214 5.031 1.00 0.00 O ATOM 371 CB ALA A 28 1.748 0.015 6.778 1.00 0.00 C ATOM 0 H ALA A 28 0.339 -1.044 4.665 1.00 0.00 H new ATOM 0 HA ALA A 28 -0.168 -0.622 7.613 1.00 0.00 H new ATOM 0 HB1 ALA A 28 1.897 0.790 7.529 1.00 0.00 H new ATOM 0 HB2 ALA A 28 2.289 -0.884 7.072 1.00 0.00 H new ATOM 0 HB3 ALA A 28 2.123 0.365 5.816 1.00 0.00 H new HETATM 377 N HYP A 29 -1.054 1.658 7.183 1.00 0.00 N HETATM 378 CA HYP A 29 -1.841 2.876 6.888 1.00 0.00 C HETATM 379 C HYP A 29 -0.916 4.037 6.498 1.00 0.00 C HETATM 380 O HYP A 29 0.278 3.975 6.684 1.00 0.00 O HETATM 381 CB HYP A 29 -2.564 3.161 8.198 1.00 0.00 C HETATM 382 CG HYP A 29 -1.732 2.527 9.273 1.00 0.00 C HETATM 383 CD HYP A 29 -0.955 1.402 8.626 1.00 0.00 C HETATM 384 OD1 HYP A 29 -2.545 2.051 10.353 1.00 0.00 O HETATM 0 HD23 HYP A 29 -1.376 0.431 8.885 1.00 0.00 H new HETATM 0 HD22 HYP A 29 0.084 1.398 8.957 1.00 0.00 H new HETATM 0 HG HYP A 29 -1.052 3.258 9.710 1.00 0.00 H new HETATM 0 HD1 HYP A 29 -3.046 1.261 10.062 1.00 0.00 H new HETATM 0 HB3 HYP A 29 -2.664 4.234 8.363 1.00 0.00 H new HETATM 0 HB2 HYP A 29 -3.571 2.745 8.187 1.00 0.00 H new HETATM 0 HA HYP A 29 -2.527 2.751 6.050 1.00 0.00 H new ATOM 392 N SER A 30 -1.459 5.093 5.953 1.00 0.00 N ATOM 393 CA SER A 30 -0.612 6.258 5.541 1.00 0.00 C ATOM 394 C SER A 30 0.142 6.847 6.745 1.00 0.00 C ATOM 395 O SER A 30 1.247 7.344 6.607 1.00 0.00 O ATOM 396 CB SER A 30 -1.593 7.284 4.963 1.00 0.00 C ATOM 397 OG SER A 30 -2.656 6.604 4.295 1.00 0.00 O ATOM 0 H SER A 30 -2.457 5.202 5.773 1.00 0.00 H new ATOM 0 HA SER A 30 0.149 5.966 4.817 1.00 0.00 H new ATOM 0 HB2 SER A 30 -1.992 7.910 5.761 1.00 0.00 H new ATOM 0 HB3 SER A 30 -1.076 7.945 4.267 1.00 0.00 H new ATOM 0 HG SER A 30 -3.284 7.260 3.927 1.00 0.00 H new ATOM 403 N THR A 31 -0.435 6.799 7.918 1.00 0.00 N ATOM 404 CA THR A 31 0.266 7.359 9.114 1.00 0.00 C ATOM 405 C THR A 31 1.308 6.345 9.638 1.00 0.00 C ATOM 406 O THR A 31 1.087 5.634 10.602 1.00 0.00 O ATOM 407 CB THR A 31 -0.848 7.648 10.135 1.00 0.00 C ATOM 408 OG1 THR A 31 -0.296 8.305 11.271 1.00 0.00 O ATOM 409 CG2 THR A 31 -1.527 6.346 10.580 1.00 0.00 C ATOM 0 H THR A 31 -1.356 6.399 8.100 1.00 0.00 H new ATOM 0 HA THR A 31 0.826 8.268 8.895 1.00 0.00 H new ATOM 0 HB THR A 31 -1.593 8.288 9.663 1.00 0.00 H new ATOM 0 HG1 THR A 31 -1.007 8.490 11.920 1.00 0.00 H new ATOM 0 HG21 THR A 31 -2.312 6.573 11.302 1.00 0.00 H new ATOM 0 HG22 THR A 31 -1.964 5.849 9.714 1.00 0.00 H new ATOM 0 HG23 THR A 31 -0.789 5.690 11.041 1.00 0.00 H new ATOM 417 N ASN A 32 2.447 6.275 8.995 1.00 0.00 N ATOM 418 CA ASN A 32 3.499 5.316 9.442 1.00 0.00 C ATOM 419 C ASN A 32 4.553 6.031 10.292 1.00 0.00 C ATOM 420 O ASN A 32 4.903 7.166 10.039 1.00 0.00 O ATOM 421 CB ASN A 32 4.145 4.764 8.163 1.00 0.00 C ATOM 422 CG ASN A 32 3.176 3.830 7.431 1.00 0.00 C ATOM 423 OD1 ASN A 32 2.361 3.066 8.107 1.00 0.00 O flip ATOM 424 ND2 ASN A 32 3.177 3.783 6.222 1.00 0.00 N flip ATOM 0 H ASN A 32 2.692 6.840 8.182 1.00 0.00 H new ATOM 0 HA ASN A 32 3.071 4.522 10.053 1.00 0.00 H new ATOM 0 HB2 ASN A 32 4.430 5.587 7.508 1.00 0.00 H new ATOM 0 HB3 ASN A 32 5.059 4.225 8.414 1.00 0.00 H new ATOM 0 HD21 ASN A 32 3.812 4.378 5.689 1.00 0.00 H new ATOM 0 HD22 ASN A 32 2.543 3.149 5.736 1.00 0.00 H new ATOM 431 N TRP A 33 5.074 5.357 11.280 1.00 0.00 N ATOM 432 CA TRP A 33 6.129 5.967 12.145 1.00 0.00 C ATOM 433 C TRP A 33 7.273 4.954 12.313 1.00 0.00 C ATOM 434 O TRP A 33 8.363 5.159 11.823 1.00 0.00 O ATOM 435 CB TRP A 33 5.473 6.326 13.506 1.00 0.00 C ATOM 436 CG TRP A 33 4.401 5.350 13.907 1.00 0.00 C ATOM 437 CD1 TRP A 33 3.260 5.106 13.218 1.00 0.00 C ATOM 438 CD2 TRP A 33 4.344 4.511 15.099 1.00 0.00 C ATOM 439 NE1 TRP A 33 2.526 4.151 13.891 1.00 0.00 N ATOM 440 CE2 TRP A 33 3.147 3.758 15.062 1.00 0.00 C ATOM 441 CE3 TRP A 33 5.209 4.327 16.195 1.00 0.00 C ATOM 442 CZ2 TRP A 33 2.821 2.852 16.074 1.00 0.00 C ATOM 443 CZ3 TRP A 33 4.881 3.421 17.218 1.00 0.00 C ATOM 444 CH2 TRP A 33 3.690 2.683 17.155 1.00 0.00 C ATOM 0 H TRP A 33 4.814 4.403 11.529 1.00 0.00 H new ATOM 0 HA TRP A 33 6.545 6.873 11.704 1.00 0.00 H new ATOM 0 HB2 TRP A 33 6.241 6.354 14.279 1.00 0.00 H new ATOM 0 HB3 TRP A 33 5.044 7.326 13.446 1.00 0.00 H new ATOM 0 HD1 TRP A 33 2.972 5.582 12.292 1.00 0.00 H new ATOM 0 HE1 TRP A 33 1.634 3.780 13.564 1.00 0.00 H new ATOM 0 HE3 TRP A 33 6.131 4.886 16.250 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 1.903 2.286 16.021 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 5.549 3.292 18.057 1.00 0.00 H new ATOM 0 HH2 TRP A 33 3.445 1.985 17.941 1.00 0.00 H new ATOM 455 N ILE A 34 7.023 3.841 12.958 1.00 0.00 N ATOM 456 CA ILE A 34 8.100 2.806 13.108 1.00 0.00 C ATOM 457 C ILE A 34 7.895 1.682 12.073 1.00 0.00 C ATOM 458 O ILE A 34 8.477 0.617 12.172 1.00 0.00 O ATOM 459 CB ILE A 34 7.972 2.256 14.537 1.00 0.00 C ATOM 460 CG1 ILE A 34 6.584 1.640 14.743 1.00 0.00 C ATOM 461 CG2 ILE A 34 8.186 3.379 15.552 1.00 0.00 C ATOM 462 CD1 ILE A 34 6.603 0.742 15.986 1.00 0.00 C ATOM 0 H ILE A 34 6.128 3.603 13.385 1.00 0.00 H new ATOM 0 HA ILE A 34 9.091 3.228 12.940 1.00 0.00 H new ATOM 0 HB ILE A 34 8.731 1.488 14.683 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.839 2.427 14.861 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.298 1.059 13.866 1.00 0.00 H new ATOM 0 HG21 ILE A 34 8.093 2.979 16.562 1.00 0.00 H new ATOM 0 HG22 ILE A 34 9.181 3.804 15.420 1.00 0.00 H new ATOM 0 HG23 ILE A 34 7.436 4.155 15.399 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.616 0.303 16.133 1.00 0.00 H new ATOM 0 HD12 ILE A 34 7.336 -0.053 15.850 1.00 0.00 H new ATOM 0 HD13 ILE A 34 6.870 1.336 16.860 1.00 0.00 H new ATOM 474 N LEU A 35 7.065 1.920 11.085 1.00 0.00 N ATOM 475 CA LEU A 35 6.804 0.881 10.045 1.00 0.00 C ATOM 476 C LEU A 35 7.074 1.451 8.643 1.00 0.00 C ATOM 477 O LEU A 35 6.876 2.626 8.404 1.00 0.00 O ATOM 478 CB LEU A 35 5.321 0.523 10.207 1.00 0.00 C ATOM 479 CG LEU A 35 5.151 -0.456 11.376 1.00 0.00 C ATOM 480 CD1 LEU A 35 4.139 0.105 12.375 1.00 0.00 C ATOM 481 CD2 LEU A 35 4.643 -1.801 10.849 1.00 0.00 C ATOM 0 H LEU A 35 6.556 2.794 10.956 1.00 0.00 H new ATOM 0 HA LEU A 35 7.448 0.009 10.160 1.00 0.00 H new ATOM 0 HB2 LEU A 35 4.737 1.425 10.388 1.00 0.00 H new ATOM 0 HB3 LEU A 35 4.942 0.076 9.288 1.00 0.00 H new ATOM 0 HG LEU A 35 6.113 -0.594 11.869 1.00 0.00 H new ATOM 0 HD11 LEU A 35 4.021 -0.593 13.204 1.00 0.00 H new ATOM 0 HD12 LEU A 35 4.495 1.063 12.755 1.00 0.00 H new ATOM 0 HD13 LEU A 35 3.178 0.246 11.880 1.00 0.00 H new ATOM 0 HD21 LEU A 35 4.523 -2.496 11.680 1.00 0.00 H new ATOM 0 HD22 LEU A 35 3.683 -1.658 10.353 1.00 0.00 H new ATOM 0 HD23 LEU A 35 5.362 -2.208 10.137 1.00 0.00 H new ATOM 493 N PRO A 36 7.520 0.595 7.760 1.00 0.00 N ATOM 494 CA PRO A 36 7.819 1.030 6.367 1.00 0.00 C ATOM 495 C PRO A 36 6.521 1.272 5.583 1.00 0.00 C ATOM 496 O PRO A 36 5.542 0.567 5.754 1.00 0.00 O ATOM 497 CB PRO A 36 8.594 -0.144 5.785 1.00 0.00 C ATOM 498 CG PRO A 36 8.166 -1.336 6.588 1.00 0.00 C ATOM 499 CD PRO A 36 7.783 -0.838 7.963 1.00 0.00 C ATOM 0 HA PRO A 36 8.374 1.967 6.323 1.00 0.00 H new ATOM 0 HB2 PRO A 36 8.367 -0.280 4.728 1.00 0.00 H new ATOM 0 HB3 PRO A 36 9.669 0.017 5.862 1.00 0.00 H new ATOM 0 HG2 PRO A 36 7.323 -1.837 6.112 1.00 0.00 H new ATOM 0 HG3 PRO A 36 8.974 -2.065 6.654 1.00 0.00 H new ATOM 0 HD2 PRO A 36 6.903 -1.356 8.344 1.00 0.00 H new ATOM 0 HD3 PRO A 36 8.585 -0.999 8.684 1.00 0.00 H new ATOM 507 N GLY A 37 6.504 2.263 4.726 1.00 0.00 N ATOM 508 CA GLY A 37 5.272 2.549 3.938 1.00 0.00 C ATOM 509 C GLY A 37 5.651 2.800 2.478 1.00 0.00 C ATOM 510 O GLY A 37 6.379 2.034 1.875 1.00 0.00 O ATOM 0 H GLY A 37 7.291 2.884 4.540 1.00 0.00 H new ATOM 0 HA2 GLY A 37 4.580 1.710 4.007 1.00 0.00 H new ATOM 0 HA3 GLY A 37 4.759 3.419 4.347 1.00 0.00 H new ATOM 514 N CYS A 38 5.157 3.866 1.902 1.00 0.00 N ATOM 515 CA CYS A 38 5.481 4.174 0.475 1.00 0.00 C ATOM 516 C CYS A 38 5.985 5.617 0.346 1.00 0.00 C ATOM 517 O CYS A 38 5.446 6.523 0.951 1.00 0.00 O ATOM 518 CB CYS A 38 4.163 4.001 -0.295 1.00 0.00 C ATOM 519 SG CYS A 38 3.299 2.513 0.282 1.00 0.00 S ATOM 0 H CYS A 38 4.541 4.539 2.359 1.00 0.00 H new ATOM 0 HA CYS A 38 6.264 3.521 0.088 1.00 0.00 H new ATOM 0 HB2 CYS A 38 3.531 4.877 -0.152 1.00 0.00 H new ATOM 0 HB3 CYS A 38 4.364 3.924 -1.364 1.00 0.00 H new ATOM 524 N SER A 39 7.010 5.842 -0.437 1.00 0.00 N ATOM 525 CA SER A 39 7.533 7.234 -0.604 1.00 0.00 C ATOM 526 C SER A 39 6.692 7.996 -1.639 1.00 0.00 C ATOM 527 O SER A 39 7.199 8.478 -2.634 1.00 0.00 O ATOM 528 CB SER A 39 8.976 7.059 -1.090 1.00 0.00 C ATOM 529 OG SER A 39 9.026 6.020 -2.066 1.00 0.00 O ATOM 0 H SER A 39 7.506 5.125 -0.966 1.00 0.00 H new ATOM 0 HA SER A 39 7.486 7.810 0.320 1.00 0.00 H new ATOM 0 HB2 SER A 39 9.343 7.992 -1.518 1.00 0.00 H new ATOM 0 HB3 SER A 39 9.627 6.815 -0.250 1.00 0.00 H new ATOM 0 HG SER A 39 9.948 5.909 -2.378 1.00 0.00 H new ATOM 535 N THR A 40 5.408 8.104 -1.409 1.00 0.00 N ATOM 536 CA THR A 40 4.524 8.827 -2.372 1.00 0.00 C ATOM 537 C THR A 40 3.885 10.048 -1.692 1.00 0.00 C ATOM 538 O THR A 40 2.676 10.225 -1.700 1.00 0.00 O ATOM 539 CB THR A 40 3.464 7.793 -2.788 1.00 0.00 C ATOM 540 OG1 THR A 40 3.262 6.844 -1.745 1.00 0.00 O ATOM 541 CG2 THR A 40 3.926 7.066 -4.050 1.00 0.00 C ATOM 0 H THR A 40 4.932 7.721 -0.592 1.00 0.00 H new ATOM 0 HA THR A 40 5.067 9.210 -3.236 1.00 0.00 H new ATOM 0 HB THR A 40 2.525 8.312 -2.983 1.00 0.00 H new ATOM 0 HG1 THR A 40 2.584 6.193 -2.022 1.00 0.00 H new ATOM 0 HG21 THR A 40 3.174 6.334 -4.344 1.00 0.00 H new ATOM 0 HG22 THR A 40 4.064 7.787 -4.855 1.00 0.00 H new ATOM 0 HG23 THR A 40 4.870 6.558 -3.852 1.00 0.00 H new ATOM 549 N SER A 41 4.690 10.892 -1.104 1.00 0.00 N ATOM 550 CA SER A 41 4.154 12.106 -0.415 1.00 0.00 C ATOM 551 C SER A 41 3.569 13.087 -1.441 1.00 0.00 C ATOM 552 O SER A 41 4.080 13.243 -2.534 1.00 0.00 O ATOM 553 CB SER A 41 5.354 12.741 0.305 1.00 0.00 C ATOM 554 OG SER A 41 6.492 11.879 0.227 1.00 0.00 O ATOM 0 H SER A 41 5.705 10.793 -1.070 1.00 0.00 H new ATOM 0 HA SER A 41 3.355 11.853 0.281 1.00 0.00 H new ATOM 0 HB2 SER A 41 5.588 13.706 -0.145 1.00 0.00 H new ATOM 0 HB3 SER A 41 5.103 12.929 1.349 1.00 0.00 H new ATOM 0 HG SER A 41 7.250 12.295 0.688 1.00 0.00 H new ATOM 560 N SER A 42 2.498 13.748 -1.096 1.00 0.00 N ATOM 561 CA SER A 42 1.871 14.718 -2.047 1.00 0.00 C ATOM 562 C SER A 42 1.876 16.144 -1.469 1.00 0.00 C ATOM 563 O SER A 42 1.173 17.013 -1.959 1.00 0.00 O ATOM 564 CB SER A 42 0.435 14.216 -2.229 1.00 0.00 C ATOM 565 OG SER A 42 -0.025 13.647 -1.007 1.00 0.00 O ATOM 0 H SER A 42 2.027 13.660 -0.196 1.00 0.00 H new ATOM 0 HA SER A 42 2.415 14.770 -2.990 1.00 0.00 H new ATOM 0 HB2 SER A 42 -0.215 15.039 -2.527 1.00 0.00 H new ATOM 0 HB3 SER A 42 0.396 13.474 -3.026 1.00 0.00 H new ATOM 0 HG SER A 42 -0.944 13.327 -1.121 1.00 0.00 H new ATOM 571 N PHE A 43 2.644 16.394 -0.429 1.00 0.00 N ATOM 572 CA PHE A 43 2.668 17.766 0.171 1.00 0.00 C ATOM 573 C PHE A 43 3.866 17.954 1.121 1.00 0.00 C ATOM 574 O PHE A 43 3.804 18.738 2.045 1.00 0.00 O ATOM 575 CB PHE A 43 1.347 17.868 0.943 1.00 0.00 C ATOM 576 CG PHE A 43 1.037 19.313 1.269 1.00 0.00 C ATOM 577 CD1 PHE A 43 1.009 20.278 0.254 1.00 0.00 C ATOM 578 CD2 PHE A 43 0.771 19.684 2.594 1.00 0.00 C ATOM 579 CE1 PHE A 43 0.721 21.610 0.566 1.00 0.00 C ATOM 580 CE2 PHE A 43 0.483 21.017 2.903 1.00 0.00 C ATOM 581 CZ PHE A 43 0.457 21.980 1.890 1.00 0.00 C ATOM 0 H PHE A 43 3.250 15.711 0.025 1.00 0.00 H new ATOM 0 HA PHE A 43 2.774 18.537 -0.592 1.00 0.00 H new ATOM 0 HB2 PHE A 43 0.538 17.441 0.350 1.00 0.00 H new ATOM 0 HB3 PHE A 43 1.410 17.286 1.863 1.00 0.00 H new ATOM 0 HD1 PHE A 43 1.210 19.993 -0.768 1.00 0.00 H new ATOM 0 HD2 PHE A 43 0.788 18.940 3.377 1.00 0.00 H new ATOM 0 HE1 PHE A 43 0.702 22.355 -0.216 1.00 0.00 H new ATOM 0 HE2 PHE A 43 0.281 21.303 3.925 1.00 0.00 H new ATOM 0 HZ PHE A 43 0.233 23.009 2.129 1.00 0.00 H new ATOM 591 N PHE A 44 4.953 17.257 0.904 1.00 0.00 N ATOM 592 CA PHE A 44 6.141 17.421 1.804 1.00 0.00 C ATOM 593 C PHE A 44 7.366 16.720 1.206 1.00 0.00 C ATOM 594 O PHE A 44 7.321 16.196 0.109 1.00 0.00 O ATOM 595 CB PHE A 44 5.749 16.768 3.136 1.00 0.00 C ATOM 596 CG PHE A 44 6.134 17.687 4.274 1.00 0.00 C ATOM 597 CD1 PHE A 44 5.351 18.811 4.561 1.00 0.00 C ATOM 598 CD2 PHE A 44 7.277 17.420 5.040 1.00 0.00 C ATOM 599 CE1 PHE A 44 5.708 19.668 5.608 1.00 0.00 C ATOM 600 CE2 PHE A 44 7.630 18.278 6.090 1.00 0.00 C ATOM 601 CZ PHE A 44 6.846 19.402 6.373 1.00 0.00 C ATOM 0 H PHE A 44 5.071 16.584 0.147 1.00 0.00 H new ATOM 0 HA PHE A 44 6.404 18.471 1.933 1.00 0.00 H new ATOM 0 HB2 PHE A 44 4.677 16.573 3.157 1.00 0.00 H new ATOM 0 HB3 PHE A 44 6.250 15.806 3.244 1.00 0.00 H new ATOM 0 HD1 PHE A 44 4.469 19.017 3.973 1.00 0.00 H new ATOM 0 HD2 PHE A 44 7.885 16.554 4.821 1.00 0.00 H new ATOM 0 HE1 PHE A 44 5.103 20.536 5.825 1.00 0.00 H new ATOM 0 HE2 PHE A 44 8.509 18.071 6.682 1.00 0.00 H new ATOM 0 HZ PHE A 44 7.120 20.063 7.182 1.00 0.00 H new ATOM 611 N LYS A 45 8.463 16.702 1.921 1.00 0.00 N ATOM 612 CA LYS A 45 9.700 16.039 1.404 1.00 0.00 C ATOM 613 C LYS A 45 10.297 15.113 2.482 1.00 0.00 C ATOM 614 O LYS A 45 9.576 14.482 3.231 1.00 0.00 O ATOM 615 CB LYS A 45 10.654 17.201 1.064 1.00 0.00 C ATOM 616 CG LYS A 45 11.098 17.917 2.347 1.00 0.00 C ATOM 617 CD LYS A 45 11.266 19.415 2.071 1.00 0.00 C ATOM 618 CE LYS A 45 11.582 20.147 3.385 1.00 0.00 C ATOM 619 NZ LYS A 45 10.268 20.626 3.906 1.00 0.00 N ATOM 0 H LYS A 45 8.555 17.121 2.846 1.00 0.00 H new ATOM 0 HA LYS A 45 9.511 15.410 0.534 1.00 0.00 H new ATOM 0 HB2 LYS A 45 11.526 16.821 0.531 1.00 0.00 H new ATOM 0 HB3 LYS A 45 10.156 17.907 0.399 1.00 0.00 H new ATOM 0 HG2 LYS A 45 10.360 17.763 3.135 1.00 0.00 H new ATOM 0 HG3 LYS A 45 12.038 17.495 2.704 1.00 0.00 H new ATOM 0 HD2 LYS A 45 12.069 19.575 1.351 1.00 0.00 H new ATOM 0 HD3 LYS A 45 10.355 19.818 1.628 1.00 0.00 H new ATOM 0 HE2 LYS A 45 12.066 19.480 4.098 1.00 0.00 H new ATOM 0 HE3 LYS A 45 12.263 20.981 3.215 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 10.414 21.134 4.802 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 9.832 21.266 3.212 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 9.641 19.812 4.068 1.00 0.00 H new ATOM 633 N ILE A 46 11.601 15.035 2.562 1.00 0.00 N ATOM 634 CA ILE A 46 12.256 14.165 3.585 1.00 0.00 C ATOM 635 C ILE A 46 12.553 14.982 4.850 1.00 0.00 C ATOM 636 O ILE A 46 12.821 16.167 4.719 1.00 0.00 O ATOM 637 CB ILE A 46 13.562 13.691 2.925 1.00 0.00 C ATOM 638 CG1 ILE A 46 13.248 12.846 1.682 1.00 0.00 C ATOM 639 CG2 ILE A 46 14.371 12.850 3.918 1.00 0.00 C ATOM 640 CD1 ILE A 46 12.555 11.542 2.094 1.00 0.00 C ATOM 641 OXT ILE A 46 12.506 14.411 5.927 1.00 0.00 O ATOM 0 H ILE A 46 12.246 15.542 1.956 1.00 0.00 H new ATOM 0 HA ILE A 46 11.628 13.327 3.886 1.00 0.00 H new ATOM 0 HB ILE A 46 14.143 14.565 2.629 1.00 0.00 H new ATOM 0 HG12 ILE A 46 12.608 13.408 1.002 1.00 0.00 H new ATOM 0 HG13 ILE A 46 14.168 12.623 1.142 1.00 0.00 H new ATOM 0 HG21 ILE A 46 15.295 12.517 3.445 1.00 0.00 H new ATOM 0 HG22 ILE A 46 14.609 13.452 4.795 1.00 0.00 H new ATOM 0 HG23 ILE A 46 13.786 11.982 4.221 1.00 0.00 H new ATOM 0 HD11 ILE A 46 12.336 10.950 1.205 1.00 0.00 H new ATOM 0 HD12 ILE A 46 13.210 10.975 2.756 1.00 0.00 H new ATOM 0 HD13 ILE A 46 11.625 11.773 2.614 1.00 0.00 H new TER 653 ILE A 46