USER MOD reduce.3.24.130724 H: found=0, std=0, add=310, rem=0, adj=14 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 Set 1.1: A 20 ASN : amide:sc= -0.417! C(o=3.2!,f=-0.073!) USER MOD Set 1.2: A 30 SER OG : rot -152:sc= 1.25 USER MOD Set 1.3: A 42 SER OG : rot -173:sc= 2.33 USER MOD Single : A 1 GLY N :NH3+ -122:sc= 0.11 (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+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 HYP OD1 : rot 48:sc= 1.29 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 HIS :FLIP no HE2:sc=-0.00566 F(o=-0.51,f=-0.0057) USER MOD Single : A 24 SER OG : rot 180:sc= 0.111 USER MOD Single : A 29 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0.0846 USER MOD Single : A 32 ASN : amide:sc= -2.45! C(o=-2.4!,f=-3!) USER MOD Single : A 39 SER OG : rot 180:sc= -0.109 USER MOD Single : A 40 THR OG1 : rot 180:sc= 0.0582 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -10.967 -5.491 -10.378 1.00 0.00 N ATOM 2 CA GLY A 1 -11.646 -5.762 -9.077 1.00 0.00 C ATOM 3 C GLY A 1 -12.610 -4.612 -8.757 1.00 0.00 C ATOM 4 O GLY A 1 -12.937 -3.832 -9.629 1.00 0.00 O ATOM 0 H1 GLY A 1 -11.155 -6.273 -11.037 1.00 0.00 H new ATOM 0 H2 GLY A 1 -11.330 -4.603 -10.781 1.00 0.00 H new ATOM 0 H3 GLY A 1 -9.942 -5.408 -10.224 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -12.191 -6.705 -9.128 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -10.907 -5.864 -8.282 1.00 0.00 H new HETATM 10 N HYP A 2 -13.033 -4.541 -7.517 1.00 0.00 N HETATM 11 CA HYP A 2 -13.969 -3.468 -7.098 1.00 0.00 C HETATM 12 C HYP A 2 -13.228 -2.125 -6.993 1.00 0.00 C HETATM 13 O HYP A 2 -12.049 -2.035 -7.283 1.00 0.00 O HETATM 14 CB HYP A 2 -14.447 -3.931 -5.725 1.00 0.00 C HETATM 15 CG HYP A 2 -13.353 -4.808 -5.200 1.00 0.00 C HETATM 16 CD HYP A 2 -12.697 -5.440 -6.408 1.00 0.00 C HETATM 17 OD1 HYP A 2 -13.856 -5.793 -4.289 1.00 0.00 O HETATM 0 HD23 HYP A 2 -13.075 -6.447 -6.584 1.00 0.00 H new HETATM 0 HD22 HYP A 2 -11.618 -5.523 -6.277 1.00 0.00 H new HETATM 0 HG HYP A 2 -12.629 -4.228 -4.627 1.00 0.00 H new HETATM 0 HD1 HYP A 2 -13.116 -6.349 -3.967 1.00 0.00 H new HETATM 0 HB3 HYP A 2 -14.623 -3.083 -5.063 1.00 0.00 H new HETATM 0 HB2 HYP A 2 -15.387 -4.477 -5.800 1.00 0.00 H new HETATM 0 HA HYP A 2 -14.788 -3.311 -7.800 1.00 0.00 H new ATOM 25 N SER A 3 -13.910 -1.087 -6.570 1.00 0.00 N ATOM 26 CA SER A 3 -13.246 0.248 -6.433 1.00 0.00 C ATOM 27 C SER A 3 -12.886 0.534 -4.964 1.00 0.00 C ATOM 28 O SER A 3 -12.670 1.671 -4.583 1.00 0.00 O ATOM 29 CB SER A 3 -14.271 1.267 -6.940 1.00 0.00 C ATOM 30 OG SER A 3 -13.934 1.643 -8.272 1.00 0.00 O ATOM 0 H SER A 3 -14.897 -1.107 -6.314 1.00 0.00 H new ATOM 0 HA SER A 3 -12.314 0.291 -6.997 1.00 0.00 H new ATOM 0 HB2 SER A 3 -15.273 0.838 -6.912 1.00 0.00 H new ATOM 0 HB3 SER A 3 -14.281 2.144 -6.293 1.00 0.00 H new ATOM 0 HG SER A 3 -14.587 2.294 -8.603 1.00 0.00 H new ATOM 36 N PHE A 4 -12.805 -0.484 -4.144 1.00 0.00 N ATOM 37 CA PHE A 4 -12.444 -0.270 -2.708 1.00 0.00 C ATOM 38 C PHE A 4 -10.991 -0.718 -2.488 1.00 0.00 C ATOM 39 O PHE A 4 -10.238 -0.868 -3.434 1.00 0.00 O ATOM 40 CB PHE A 4 -13.420 -1.142 -1.902 1.00 0.00 C ATOM 41 CG PHE A 4 -14.803 -0.522 -1.876 1.00 0.00 C ATOM 42 CD1 PHE A 4 -15.019 0.766 -2.384 1.00 0.00 C ATOM 43 CD2 PHE A 4 -15.873 -1.247 -1.343 1.00 0.00 C ATOM 44 CE1 PHE A 4 -16.300 1.325 -2.353 1.00 0.00 C ATOM 45 CE2 PHE A 4 -17.155 -0.690 -1.313 1.00 0.00 C ATOM 46 CZ PHE A 4 -17.368 0.597 -1.818 1.00 0.00 C ATOM 0 H PHE A 4 -12.973 -1.455 -4.407 1.00 0.00 H new ATOM 0 HA PHE A 4 -12.516 0.774 -2.403 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -13.472 -2.138 -2.341 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -13.051 -1.261 -0.883 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -14.195 1.327 -2.800 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -15.709 -2.241 -0.953 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -16.465 2.319 -2.742 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -17.980 -1.252 -0.901 1.00 0.00 H new ATOM 0 HZ PHE A 4 -18.358 1.029 -1.795 1.00 0.00 H new ATOM 56 N CYS A 5 -10.584 -0.934 -1.266 1.00 0.00 N ATOM 57 CA CYS A 5 -9.172 -1.366 -1.027 1.00 0.00 C ATOM 58 C CYS A 5 -9.087 -2.388 0.114 1.00 0.00 C ATOM 59 O CYS A 5 -10.003 -2.535 0.907 1.00 0.00 O ATOM 60 CB CYS A 5 -8.413 -0.088 -0.664 1.00 0.00 C ATOM 61 SG CYS A 5 -9.462 1.016 0.326 1.00 0.00 S ATOM 0 H CYS A 5 -11.159 -0.832 -0.430 1.00 0.00 H new ATOM 0 HA CYS A 5 -8.752 -1.856 -1.906 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -7.511 -0.340 -0.106 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -8.093 0.423 -1.572 1.00 0.00 H new ATOM 66 N LYS A 6 -7.985 -3.094 0.192 1.00 0.00 N ATOM 67 CA LYS A 6 -7.800 -4.119 1.263 1.00 0.00 C ATOM 68 C LYS A 6 -7.486 -3.432 2.602 1.00 0.00 C ATOM 69 O LYS A 6 -7.396 -2.217 2.682 1.00 0.00 O ATOM 70 CB LYS A 6 -6.609 -4.959 0.782 1.00 0.00 C ATOM 71 CG LYS A 6 -6.743 -6.405 1.266 1.00 0.00 C ATOM 72 CD LYS A 6 -7.803 -7.134 0.430 1.00 0.00 C ATOM 73 CE LYS A 6 -8.874 -7.724 1.359 1.00 0.00 C ATOM 74 NZ LYS A 6 -9.543 -8.792 0.559 1.00 0.00 N ATOM 0 H LYS A 6 -7.197 -3.001 -0.449 1.00 0.00 H new ATOM 0 HA LYS A 6 -8.689 -4.727 1.428 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -6.557 -4.937 -0.307 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -5.679 -4.529 1.154 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -5.784 -6.917 1.182 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -7.022 -6.422 2.320 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -8.261 -6.443 -0.278 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -7.337 -7.927 -0.155 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -8.427 -8.133 2.265 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -9.587 -6.961 1.672 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -10.287 -9.239 1.131 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -9.966 -8.373 -0.294 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -8.842 -9.508 0.282 1.00 0.00 H new ATOM 88 N ALA A 7 -7.309 -4.194 3.651 1.00 0.00 N ATOM 89 CA ALA A 7 -7.005 -3.586 4.985 1.00 0.00 C ATOM 90 C ALA A 7 -5.533 -3.784 5.346 1.00 0.00 C ATOM 91 O ALA A 7 -4.775 -4.376 4.603 1.00 0.00 O ATOM 92 CB ALA A 7 -7.906 -4.331 5.973 1.00 0.00 C ATOM 0 H ALA A 7 -7.362 -5.213 3.643 1.00 0.00 H new ATOM 0 HA ALA A 7 -7.185 -2.511 4.995 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -7.743 -3.943 6.978 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -8.950 -4.187 5.693 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -7.668 -5.395 5.952 1.00 0.00 H new ATOM 98 N ASP A 8 -5.124 -3.285 6.476 1.00 0.00 N ATOM 99 CA ASP A 8 -3.698 -3.432 6.894 1.00 0.00 C ATOM 100 C ASP A 8 -3.381 -4.898 7.215 1.00 0.00 C ATOM 101 O ASP A 8 -4.228 -5.764 7.094 1.00 0.00 O ATOM 102 CB ASP A 8 -3.549 -2.559 8.146 1.00 0.00 C ATOM 103 CG ASP A 8 -3.837 -1.095 7.801 1.00 0.00 C ATOM 104 OD1 ASP A 8 -3.329 -0.624 6.799 1.00 0.00 O ATOM 105 OD2 ASP A 8 -4.571 -0.472 8.547 1.00 0.00 O ATOM 0 H ASP A 8 -5.716 -2.778 7.134 1.00 0.00 H new ATOM 0 HA ASP A 8 -3.010 -3.127 6.106 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -4.235 -2.900 8.921 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -2.540 -2.655 8.548 1.00 0.00 H new ATOM 110 N GLU A 9 -2.159 -5.175 7.613 1.00 0.00 N ATOM 111 CA GLU A 9 -1.737 -6.577 7.953 1.00 0.00 C ATOM 112 C GLU A 9 -1.574 -7.427 6.684 1.00 0.00 C ATOM 113 O GLU A 9 -0.513 -7.946 6.414 1.00 0.00 O ATOM 114 CB GLU A 9 -2.845 -7.147 8.848 1.00 0.00 C ATOM 115 CG GLU A 9 -2.223 -7.904 10.028 1.00 0.00 C ATOM 116 CD GLU A 9 -2.330 -7.049 11.288 1.00 0.00 C ATOM 117 OE1 GLU A 9 -3.405 -6.997 11.859 1.00 0.00 O ATOM 118 OE2 GLU A 9 -1.336 -6.452 11.656 1.00 0.00 O ATOM 0 H GLU A 9 -1.423 -4.477 7.719 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.771 -6.585 8.458 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -3.479 -6.340 9.216 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -3.483 -7.816 8.271 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -2.735 -8.855 10.175 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -1.178 -8.133 9.818 1.00 0.00 H new ATOM 125 N LYS A 10 -2.614 -7.555 5.903 1.00 0.00 N ATOM 126 CA LYS A 10 -2.535 -8.367 4.634 1.00 0.00 C ATOM 127 C LYS A 10 -1.737 -7.585 3.582 1.00 0.00 C ATOM 128 O LYS A 10 -2.215 -6.595 3.075 1.00 0.00 O ATOM 129 CB LYS A 10 -3.994 -8.611 4.175 1.00 0.00 C ATOM 130 CG LYS A 10 -4.853 -7.343 4.311 1.00 0.00 C ATOM 131 CD LYS A 10 -5.832 -7.499 5.489 1.00 0.00 C ATOM 132 CE LYS A 10 -6.769 -8.697 5.258 1.00 0.00 C ATOM 133 NZ LYS A 10 -6.781 -9.443 6.555 1.00 0.00 N ATOM 0 H LYS A 10 -3.525 -7.132 6.084 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.027 -9.320 4.785 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -3.998 -8.944 3.137 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -4.433 -9.413 4.768 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -4.213 -6.475 4.471 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -5.406 -7.166 3.388 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -5.275 -7.639 6.416 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -6.419 -6.588 5.604 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -7.771 -8.366 4.985 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -6.409 -9.327 4.445 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -7.401 -10.274 6.472 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -5.815 -9.753 6.786 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -7.135 -8.821 7.310 1.00 0.00 H new HETATM 147 N HYP A 11 -0.528 -8.027 3.323 1.00 0.00 N HETATM 148 CA HYP A 11 0.369 -7.322 2.374 1.00 0.00 C HETATM 149 C HYP A 11 0.221 -7.816 0.936 1.00 0.00 C HETATM 150 O HYP A 11 -0.596 -8.662 0.635 1.00 0.00 O HETATM 151 CB HYP A 11 1.749 -7.690 2.889 1.00 0.00 C HETATM 152 CG HYP A 11 1.593 -9.002 3.616 1.00 0.00 C HETATM 153 CD HYP A 11 0.120 -9.216 3.873 1.00 0.00 C HETATM 154 OD1 HYP A 11 2.143 -10.073 2.851 1.00 0.00 O HETATM 0 HD23 HYP A 11 -0.085 -9.322 4.938 1.00 0.00 H new HETATM 0 HD22 HYP A 11 -0.239 -10.123 3.387 1.00 0.00 H new HETATM 0 HG HYP A 11 2.135 -8.977 4.561 1.00 0.00 H new HETATM 0 HD1 HYP A 11 3.032 -9.820 2.526 1.00 0.00 H new HETATM 0 HB3 HYP A 11 2.459 -7.783 2.067 1.00 0.00 H new HETATM 0 HB2 HYP A 11 2.133 -6.919 3.557 1.00 0.00 H new HETATM 0 HA HYP A 11 0.156 -6.254 2.336 1.00 0.00 H new ATOM 162 N CYS A 12 1.046 -7.293 0.049 1.00 0.00 N ATOM 163 CA CYS A 12 1.005 -7.730 -1.386 1.00 0.00 C ATOM 164 C CYS A 12 2.169 -7.087 -2.158 1.00 0.00 C ATOM 165 O CYS A 12 3.157 -6.680 -1.572 1.00 0.00 O ATOM 166 CB CYS A 12 -0.346 -7.251 -1.927 1.00 0.00 C ATOM 167 SG CYS A 12 -0.365 -5.447 -1.963 1.00 0.00 S ATOM 0 H CYS A 12 1.746 -6.582 0.261 1.00 0.00 H new ATOM 0 HA CYS A 12 1.108 -8.810 -1.493 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.512 -7.648 -2.928 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.155 -7.623 -1.299 1.00 0.00 H new ATOM 172 N GLU A 13 2.078 -7.001 -3.464 1.00 0.00 N ATOM 173 CA GLU A 13 3.192 -6.391 -4.260 1.00 0.00 C ATOM 174 C GLU A 13 2.919 -4.904 -4.543 1.00 0.00 C ATOM 175 O GLU A 13 3.754 -4.055 -4.288 1.00 0.00 O ATOM 176 CB GLU A 13 3.238 -7.187 -5.569 1.00 0.00 C ATOM 177 CG GLU A 13 4.678 -7.608 -5.864 1.00 0.00 C ATOM 178 CD GLU A 13 5.132 -6.993 -7.185 1.00 0.00 C ATOM 179 OE1 GLU A 13 5.297 -5.788 -7.230 1.00 0.00 O ATOM 180 OE2 GLU A 13 5.306 -7.736 -8.131 1.00 0.00 O ATOM 0 H GLU A 13 1.282 -7.326 -4.013 1.00 0.00 H new ATOM 0 HA GLU A 13 4.139 -6.434 -3.721 1.00 0.00 H new ATOM 0 HB2 GLU A 13 2.599 -8.067 -5.494 1.00 0.00 H new ATOM 0 HB3 GLU A 13 2.851 -6.581 -6.388 1.00 0.00 H new ATOM 0 HG2 GLU A 13 5.335 -7.285 -5.056 1.00 0.00 H new ATOM 0 HG3 GLU A 13 4.747 -8.695 -5.915 1.00 0.00 H new ATOM 187 N TYR A 14 1.765 -4.579 -5.071 1.00 0.00 N ATOM 188 CA TYR A 14 1.461 -3.139 -5.370 1.00 0.00 C ATOM 189 C TYR A 14 1.148 -2.379 -4.082 1.00 0.00 C ATOM 190 O TYR A 14 0.598 -2.926 -3.146 1.00 0.00 O ATOM 191 CB TYR A 14 0.218 -3.118 -6.270 1.00 0.00 C ATOM 192 CG TYR A 14 0.336 -4.117 -7.403 1.00 0.00 C ATOM 193 CD1 TYR A 14 1.498 -4.179 -8.187 1.00 0.00 C ATOM 194 CD2 TYR A 14 -0.734 -4.966 -7.671 1.00 0.00 C ATOM 195 CE1 TYR A 14 1.586 -5.097 -9.239 1.00 0.00 C ATOM 196 CE2 TYR A 14 -0.653 -5.884 -8.723 1.00 0.00 C ATOM 197 CZ TYR A 14 0.509 -5.952 -9.511 1.00 0.00 C ATOM 198 OH TYR A 14 0.591 -6.856 -10.553 1.00 0.00 O ATOM 0 H TYR A 14 1.024 -5.239 -5.307 1.00 0.00 H new ATOM 0 HA TYR A 14 2.318 -2.667 -5.851 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -0.667 -3.344 -5.675 1.00 0.00 H new ATOM 0 HB3 TYR A 14 0.080 -2.117 -6.679 1.00 0.00 H new ATOM 0 HD1 TYR A 14 2.326 -3.517 -7.978 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -1.627 -4.916 -7.066 1.00 0.00 H new ATOM 0 HE1 TYR A 14 2.482 -5.147 -9.840 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -1.484 -6.542 -8.930 1.00 0.00 H new ATOM 0 HH TYR A 14 -0.240 -7.373 -10.604 1.00 0.00 H new ATOM 208 N HIS A 15 1.456 -1.110 -4.039 1.00 0.00 N ATOM 209 CA HIS A 15 1.140 -0.314 -2.812 1.00 0.00 C ATOM 210 C HIS A 15 -0.311 0.189 -2.860 1.00 0.00 C ATOM 211 O HIS A 15 -0.676 1.081 -2.117 1.00 0.00 O ATOM 212 CB HIS A 15 2.110 0.876 -2.825 1.00 0.00 C ATOM 213 CG HIS A 15 3.527 0.398 -2.620 1.00 0.00 C ATOM 214 ND1 HIS A 15 4.631 0.418 -3.435 1.00 0.00 N flip ATOM 215 CD2 HIS A 15 3.944 -0.185 -1.433 1.00 0.00 C flip ATOM 216 CE1 HIS A 15 5.717 -0.140 -2.763 1.00 0.00 C flip ATOM 217 NE2 HIS A 15 5.248 -0.484 -1.565 1.00 0.00 N flip ATOM 0 H HIS A 15 1.909 -0.592 -4.792 1.00 0.00 H new ATOM 0 HA HIS A 15 1.247 -0.914 -1.908 1.00 0.00 H new ATOM 0 HB2 HIS A 15 2.032 1.408 -3.773 1.00 0.00 H new ATOM 0 HB3 HIS A 15 1.840 1.583 -2.040 1.00 0.00 H new ATOM 0 HD1 HIS A 15 4.653 0.785 -4.386 1.00 0.00 H new ATOM 0 HD2 HIS A 15 3.333 -0.366 -0.561 1.00 0.00 H new ATOM 0 HE1 HIS A 15 6.723 -0.266 -3.134 1.00 0.00 H new ATOM 225 N ALA A 16 -1.143 -0.363 -3.720 1.00 0.00 N ATOM 226 CA ALA A 16 -2.559 0.116 -3.794 1.00 0.00 C ATOM 227 C ALA A 16 -3.556 -0.972 -3.385 1.00 0.00 C ATOM 228 O ALA A 16 -4.736 -0.709 -3.285 1.00 0.00 O ATOM 229 CB ALA A 16 -2.772 0.510 -5.257 1.00 0.00 C ATOM 0 H ALA A 16 -0.902 -1.116 -4.365 1.00 0.00 H new ATOM 0 HA ALA A 16 -2.726 0.946 -3.107 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -3.791 0.873 -5.391 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -2.068 1.297 -5.528 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -2.609 -0.358 -5.895 1.00 0.00 H new ATOM 235 N ASP A 17 -3.109 -2.183 -3.146 1.00 0.00 N ATOM 236 CA ASP A 17 -4.067 -3.261 -2.737 1.00 0.00 C ATOM 237 C ASP A 17 -4.853 -2.809 -1.502 1.00 0.00 C ATOM 238 O ASP A 17 -6.061 -2.947 -1.440 1.00 0.00 O ATOM 239 CB ASP A 17 -3.193 -4.475 -2.405 1.00 0.00 C ATOM 240 CG ASP A 17 -3.891 -5.759 -2.854 1.00 0.00 C ATOM 241 OD1 ASP A 17 -3.757 -6.107 -4.015 1.00 0.00 O ATOM 242 OD2 ASP A 17 -4.542 -6.376 -2.031 1.00 0.00 O ATOM 0 H ASP A 17 -2.133 -2.470 -3.215 1.00 0.00 H new ATOM 0 HA ASP A 17 -4.792 -3.492 -3.518 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -2.226 -4.384 -2.901 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -2.999 -4.512 -1.333 1.00 0.00 H new ATOM 247 N CYS A 18 -4.176 -2.251 -0.528 1.00 0.00 N ATOM 248 CA CYS A 18 -4.877 -1.770 0.706 1.00 0.00 C ATOM 249 C CYS A 18 -5.205 -0.278 0.582 1.00 0.00 C ATOM 250 O CYS A 18 -4.676 0.416 -0.261 1.00 0.00 O ATOM 251 CB CYS A 18 -3.901 -2.011 1.855 1.00 0.00 C ATOM 252 SG CYS A 18 -3.705 -3.790 2.096 1.00 0.00 S ATOM 0 H CYS A 18 -3.166 -2.107 -0.533 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.820 -2.292 0.866 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.937 -1.553 1.633 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.272 -1.546 2.768 1.00 0.00 H new ATOM 257 N CYS A 19 -6.078 0.218 1.417 1.00 0.00 N ATOM 258 CA CYS A 19 -6.466 1.669 1.345 1.00 0.00 C ATOM 259 C CYS A 19 -5.271 2.625 1.536 1.00 0.00 C ATOM 260 O CYS A 19 -5.422 3.818 1.390 1.00 0.00 O ATOM 261 CB CYS A 19 -7.485 1.864 2.469 1.00 0.00 C ATOM 262 SG CYS A 19 -8.874 0.719 2.237 1.00 0.00 S ATOM 0 H CYS A 19 -6.544 -0.316 2.151 1.00 0.00 H new ATOM 0 HA CYS A 19 -6.865 1.906 0.359 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -7.013 1.688 3.436 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -7.845 2.893 2.473 1.00 0.00 H new ATOM 267 N ASN A 20 -4.094 2.140 1.860 1.00 0.00 N ATOM 268 CA ASN A 20 -2.933 3.074 2.052 1.00 0.00 C ATOM 269 C ASN A 20 -1.628 2.433 1.562 1.00 0.00 C ATOM 270 O ASN A 20 -1.116 2.792 0.525 1.00 0.00 O ATOM 271 CB ASN A 20 -2.867 3.353 3.558 1.00 0.00 C ATOM 272 CG ASN A 20 -4.242 3.782 4.068 1.00 0.00 C ATOM 273 OD1 ASN A 20 -4.628 4.922 3.926 1.00 0.00 O ATOM 274 ND2 ASN A 20 -5.003 2.911 4.670 1.00 0.00 N ATOM 0 H ASN A 20 -3.887 1.151 1.999 1.00 0.00 H new ATOM 0 HA ASN A 20 -3.062 3.992 1.479 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -2.535 2.460 4.088 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -2.134 4.134 3.760 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -5.920 3.190 5.020 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -4.682 1.951 4.791 1.00 0.00 H new ATOM 281 N CYS A 21 -1.082 1.492 2.297 1.00 0.00 N ATOM 282 CA CYS A 21 0.195 0.850 1.862 1.00 0.00 C ATOM 283 C CYS A 21 0.062 -0.676 1.906 1.00 0.00 C ATOM 284 O CYS A 21 -0.764 -1.214 2.619 1.00 0.00 O ATOM 285 CB CYS A 21 1.240 1.344 2.862 1.00 0.00 C ATOM 286 SG CYS A 21 1.870 2.952 2.317 1.00 0.00 S ATOM 0 H CYS A 21 -1.466 1.144 3.176 1.00 0.00 H new ATOM 0 HA CYS A 21 0.466 1.105 0.838 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.799 1.430 3.855 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.057 0.626 2.937 1.00 0.00 H new ATOM 291 N CYS A 22 0.853 -1.378 1.140 1.00 0.00 N ATOM 292 CA CYS A 22 0.752 -2.874 1.123 1.00 0.00 C ATOM 293 C CYS A 22 2.113 -3.505 0.816 1.00 0.00 C ATOM 294 O CYS A 22 2.301 -4.124 -0.217 1.00 0.00 O ATOM 295 CB CYS A 22 -0.243 -3.162 -0.008 1.00 0.00 C ATOM 296 SG CYS A 22 -0.658 -4.920 -0.038 1.00 0.00 S ATOM 0 H CYS A 22 1.565 -0.985 0.525 1.00 0.00 H new ATOM 0 HA CYS A 22 0.434 -3.285 2.081 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.147 -2.569 0.133 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.187 -2.866 -0.965 1.00 0.00 H new ATOM 301 N LEU A 23 3.067 -3.372 1.702 1.00 0.00 N ATOM 302 CA LEU A 23 4.409 -3.961 1.414 1.00 0.00 C ATOM 303 C LEU A 23 4.372 -5.467 1.613 1.00 0.00 C ATOM 304 O LEU A 23 3.661 -5.953 2.460 1.00 0.00 O ATOM 305 CB LEU A 23 5.368 -3.312 2.412 1.00 0.00 C ATOM 306 CG LEU A 23 5.908 -2.001 1.828 1.00 0.00 C ATOM 307 CD1 LEU A 23 6.415 -1.106 2.955 1.00 0.00 C ATOM 308 CD2 LEU A 23 7.065 -2.300 0.871 1.00 0.00 C ATOM 0 H LEU A 23 2.978 -2.890 2.597 1.00 0.00 H new ATOM 0 HA LEU A 23 4.720 -3.780 0.385 1.00 0.00 H new ATOM 0 HB2 LEU A 23 4.853 -3.118 3.353 1.00 0.00 H new ATOM 0 HB3 LEU A 23 6.192 -3.990 2.633 1.00 0.00 H new ATOM 0 HG LEU A 23 5.106 -1.496 1.289 1.00 0.00 H new ATOM 0 HD11 LEU A 23 6.798 -0.175 2.536 1.00 0.00 H new ATOM 0 HD12 LEU A 23 5.597 -0.886 3.641 1.00 0.00 H new ATOM 0 HD13 LEU A 23 7.213 -1.617 3.494 1.00 0.00 H new ATOM 0 HD21 LEU A 23 7.446 -1.366 0.458 1.00 0.00 H new ATOM 0 HD22 LEU A 23 7.862 -2.810 1.412 1.00 0.00 H new ATOM 0 HD23 LEU A 23 6.711 -2.938 0.061 1.00 0.00 H new ATOM 320 N SER A 24 5.126 -6.194 0.826 1.00 0.00 N ATOM 321 CA SER A 24 5.140 -7.693 0.931 1.00 0.00 C ATOM 322 C SER A 24 5.147 -8.160 2.390 1.00 0.00 C ATOM 323 O SER A 24 4.542 -9.158 2.729 1.00 0.00 O ATOM 324 CB SER A 24 6.415 -8.147 0.210 1.00 0.00 C ATOM 325 OG SER A 24 7.302 -7.040 0.039 1.00 0.00 O ATOM 0 H SER A 24 5.740 -5.812 0.107 1.00 0.00 H new ATOM 0 HA SER A 24 4.244 -8.123 0.484 1.00 0.00 H new ATOM 0 HB2 SER A 24 6.907 -8.932 0.784 1.00 0.00 H new ATOM 0 HB3 SER A 24 6.161 -8.573 -0.761 1.00 0.00 H new ATOM 0 HG SER A 24 8.114 -7.339 -0.421 1.00 0.00 H new ATOM 331 N GLY A 25 5.815 -7.444 3.250 1.00 0.00 N ATOM 332 CA GLY A 25 5.850 -7.835 4.690 1.00 0.00 C ATOM 333 C GLY A 25 4.447 -7.717 5.295 1.00 0.00 C ATOM 334 O GLY A 25 3.945 -8.656 5.883 1.00 0.00 O ATOM 0 H GLY A 25 6.341 -6.601 3.018 1.00 0.00 H new ATOM 0 HA2 GLY A 25 6.214 -8.858 4.790 1.00 0.00 H new ATOM 0 HA3 GLY A 25 6.545 -7.195 5.233 1.00 0.00 H new ATOM 338 N ILE A 26 3.812 -6.576 5.146 1.00 0.00 N ATOM 339 CA ILE A 26 2.437 -6.390 5.705 1.00 0.00 C ATOM 340 C ILE A 26 1.796 -5.100 5.143 1.00 0.00 C ATOM 341 O ILE A 26 2.483 -4.176 4.721 1.00 0.00 O ATOM 342 CB ILE A 26 2.649 -6.301 7.232 1.00 0.00 C ATOM 343 CG1 ILE A 26 2.053 -7.540 7.903 1.00 0.00 C ATOM 344 CG2 ILE A 26 1.978 -5.052 7.815 1.00 0.00 C ATOM 345 CD1 ILE A 26 2.621 -7.670 9.315 1.00 0.00 C ATOM 0 H ILE A 26 4.191 -5.764 4.659 1.00 0.00 H new ATOM 0 HA ILE A 26 1.759 -7.201 5.439 1.00 0.00 H new ATOM 0 HB ILE A 26 3.721 -6.242 7.421 1.00 0.00 H new ATOM 0 HG12 ILE A 26 0.967 -7.460 7.941 1.00 0.00 H new ATOM 0 HG13 ILE A 26 2.287 -8.431 7.321 1.00 0.00 H new ATOM 0 HG21 ILE A 26 2.145 -5.018 8.892 1.00 0.00 H new ATOM 0 HG22 ILE A 26 2.404 -4.161 7.353 1.00 0.00 H new ATOM 0 HG23 ILE A 26 0.907 -5.087 7.615 1.00 0.00 H new ATOM 0 HD11 ILE A 26 2.199 -8.552 9.797 1.00 0.00 H new ATOM 0 HD12 ILE A 26 3.705 -7.769 9.263 1.00 0.00 H new ATOM 0 HD13 ILE A 26 2.365 -6.782 9.893 1.00 0.00 H new ATOM 357 N CYS A 27 0.482 -5.020 5.153 1.00 0.00 N ATOM 358 CA CYS A 27 -0.190 -3.776 4.656 1.00 0.00 C ATOM 359 C CYS A 27 -0.248 -2.761 5.794 1.00 0.00 C ATOM 360 O CYS A 27 -0.348 -3.131 6.950 1.00 0.00 O ATOM 361 CB CYS A 27 -1.600 -4.178 4.229 1.00 0.00 C ATOM 362 SG CYS A 27 -1.734 -4.016 2.437 1.00 0.00 S ATOM 0 H CYS A 27 -0.146 -5.754 5.480 1.00 0.00 H new ATOM 0 HA CYS A 27 0.347 -3.328 3.820 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.808 -5.204 4.532 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.338 -3.545 4.721 1.00 0.00 H new ATOM 367 N ALA A 28 -0.170 -1.494 5.488 1.00 0.00 N ATOM 368 CA ALA A 28 -0.200 -0.467 6.568 1.00 0.00 C ATOM 369 C ALA A 28 -0.832 0.835 6.066 1.00 0.00 C ATOM 370 O ALA A 28 -1.064 0.995 4.876 1.00 0.00 O ATOM 371 CB ALA A 28 1.272 -0.248 6.924 1.00 0.00 C ATOM 0 H ALA A 28 -0.087 -1.127 4.540 1.00 0.00 H new ATOM 0 HA ALA A 28 -0.795 -0.785 7.424 1.00 0.00 H new ATOM 0 HB1 ALA A 28 1.348 0.497 7.716 1.00 0.00 H new ATOM 0 HB2 ALA A 28 1.707 -1.187 7.266 1.00 0.00 H new ATOM 0 HB3 ALA A 28 1.811 0.102 6.044 1.00 0.00 H new HETATM 377 N HYP A 29 -1.083 1.727 6.996 1.00 0.00 N HETATM 378 CA HYP A 29 -1.690 3.040 6.659 1.00 0.00 C HETATM 379 C HYP A 29 -0.673 3.926 5.927 1.00 0.00 C HETATM 380 O HYP A 29 0.464 3.544 5.724 1.00 0.00 O HETATM 381 CB HYP A 29 -2.045 3.628 8.023 1.00 0.00 C HETATM 382 CG HYP A 29 -1.110 2.970 8.988 1.00 0.00 C HETATM 383 CD HYP A 29 -0.827 1.599 8.433 1.00 0.00 C HETATM 384 OD1 HYP A 29 -1.673 2.895 10.303 1.00 0.00 O HETATM 0 HD23 HYP A 29 -1.472 0.846 8.886 1.00 0.00 H new HETATM 0 HD22 HYP A 29 0.202 1.296 8.628 1.00 0.00 H new HETATM 0 HG HYP A 29 -0.192 3.548 9.094 1.00 0.00 H new HETATM 0 HD1 HYP A 29 -1.037 2.458 10.907 1.00 0.00 H new HETATM 0 HB3 HYP A 29 -1.920 4.711 8.030 1.00 0.00 H new HETATM 0 HB2 HYP A 29 -3.084 3.425 8.281 1.00 0.00 H new HETATM 0 HA HYP A 29 -2.553 2.959 5.998 1.00 0.00 H new ATOM 392 N SER A 30 -1.071 5.108 5.528 1.00 0.00 N ATOM 393 CA SER A 30 -0.124 6.017 4.806 1.00 0.00 C ATOM 394 C SER A 30 0.609 6.937 5.792 1.00 0.00 C ATOM 395 O SER A 30 1.131 7.970 5.411 1.00 0.00 O ATOM 396 CB SER A 30 -0.999 6.849 3.856 1.00 0.00 C ATOM 397 OG SER A 30 -2.334 6.904 4.355 1.00 0.00 O ATOM 0 H SER A 30 -2.009 5.484 5.670 1.00 0.00 H new ATOM 0 HA SER A 30 0.641 5.453 4.272 1.00 0.00 H new ATOM 0 HB2 SER A 30 -0.594 7.857 3.762 1.00 0.00 H new ATOM 0 HB3 SER A 30 -0.991 6.408 2.859 1.00 0.00 H new ATOM 0 HG SER A 30 -2.958 7.018 3.608 1.00 0.00 H new ATOM 403 N THR A 31 0.672 6.579 7.048 1.00 0.00 N ATOM 404 CA THR A 31 1.373 7.443 8.044 1.00 0.00 C ATOM 405 C THR A 31 2.885 7.230 7.917 1.00 0.00 C ATOM 406 O THR A 31 3.543 6.748 8.821 1.00 0.00 O ATOM 407 CB THR A 31 0.865 6.983 9.427 1.00 0.00 C ATOM 408 OG1 THR A 31 -0.278 6.145 9.275 1.00 0.00 O ATOM 409 CG2 THR A 31 0.485 8.205 10.265 1.00 0.00 C ATOM 0 H THR A 31 0.267 5.723 7.428 1.00 0.00 H new ATOM 0 HA THR A 31 1.176 8.504 7.891 1.00 0.00 H new ATOM 0 HB THR A 31 1.657 6.424 9.926 1.00 0.00 H new ATOM 0 HG1 THR A 31 -0.592 5.857 10.157 1.00 0.00 H new ATOM 0 HG21 THR A 31 0.126 7.879 11.241 1.00 0.00 H new ATOM 0 HG22 THR A 31 1.359 8.844 10.394 1.00 0.00 H new ATOM 0 HG23 THR A 31 -0.301 8.764 9.758 1.00 0.00 H new ATOM 417 N ASN A 32 3.439 7.584 6.792 1.00 0.00 N ATOM 418 CA ASN A 32 4.902 7.401 6.584 1.00 0.00 C ATOM 419 C ASN A 32 5.569 8.764 6.395 1.00 0.00 C ATOM 420 O ASN A 32 4.923 9.743 6.070 1.00 0.00 O ATOM 421 CB ASN A 32 5.039 6.550 5.313 1.00 0.00 C ATOM 422 CG ASN A 32 4.185 5.274 5.419 1.00 0.00 C ATOM 423 OD1 ASN A 32 3.696 4.778 4.426 1.00 0.00 O ATOM 424 ND2 ASN A 32 3.983 4.715 6.581 1.00 0.00 N ATOM 0 H ASN A 32 2.939 7.994 6.003 1.00 0.00 H new ATOM 0 HA ASN A 32 5.382 6.918 7.435 1.00 0.00 H new ATOM 0 HB2 ASN A 32 4.728 7.131 4.445 1.00 0.00 H new ATOM 0 HB3 ASN A 32 6.084 6.282 5.159 1.00 0.00 H new ATOM 0 HD21 ASN A 32 3.418 3.868 6.648 1.00 0.00 H new ATOM 0 HD22 ASN A 32 4.390 5.125 7.422 1.00 0.00 H new ATOM 431 N TRP A 33 6.856 8.827 6.605 1.00 0.00 N ATOM 432 CA TRP A 33 7.589 10.123 6.447 1.00 0.00 C ATOM 433 C TRP A 33 8.963 9.863 5.821 1.00 0.00 C ATOM 434 O TRP A 33 9.254 10.326 4.736 1.00 0.00 O ATOM 435 CB TRP A 33 7.729 10.745 7.857 1.00 0.00 C ATOM 436 CG TRP A 33 7.773 9.701 8.935 1.00 0.00 C ATOM 437 CD1 TRP A 33 6.736 8.912 9.292 1.00 0.00 C ATOM 438 CD2 TRP A 33 8.882 9.335 9.806 1.00 0.00 C ATOM 439 NE1 TRP A 33 7.135 8.081 10.320 1.00 0.00 N ATOM 440 CE2 TRP A 33 8.448 8.303 10.676 1.00 0.00 C ATOM 441 CE3 TRP A 33 10.204 9.790 9.926 1.00 0.00 C ATOM 442 CZ2 TRP A 33 9.296 7.745 11.629 1.00 0.00 C ATOM 443 CZ3 TRP A 33 11.066 9.230 10.888 1.00 0.00 C ATOM 444 CH2 TRP A 33 10.611 8.205 11.738 1.00 0.00 C ATOM 0 H TRP A 33 7.437 8.035 6.880 1.00 0.00 H new ATOM 0 HA TRP A 33 7.051 10.807 5.790 1.00 0.00 H new ATOM 0 HB2 TRP A 33 8.637 11.346 7.899 1.00 0.00 H new ATOM 0 HB3 TRP A 33 6.892 11.419 8.040 1.00 0.00 H new ATOM 0 HD1 TRP A 33 5.753 8.929 8.845 1.00 0.00 H new ATOM 0 HE1 TRP A 33 6.532 7.387 10.762 1.00 0.00 H new ATOM 0 HE3 TRP A 33 10.562 10.575 9.276 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 8.939 6.961 12.280 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 12.081 9.589 10.974 1.00 0.00 H new ATOM 0 HH2 TRP A 33 11.276 7.775 12.472 1.00 0.00 H new ATOM 455 N ILE A 34 9.806 9.122 6.495 1.00 0.00 N ATOM 456 CA ILE A 34 11.167 8.824 5.936 1.00 0.00 C ATOM 457 C ILE A 34 11.352 7.314 5.717 1.00 0.00 C ATOM 458 O ILE A 34 12.291 6.888 5.073 1.00 0.00 O ATOM 459 CB ILE A 34 12.151 9.346 6.987 1.00 0.00 C ATOM 460 CG1 ILE A 34 11.893 10.834 7.228 1.00 0.00 C ATOM 461 CG2 ILE A 34 13.590 9.162 6.493 1.00 0.00 C ATOM 462 CD1 ILE A 34 12.753 11.314 8.396 1.00 0.00 C ATOM 0 H ILE A 34 9.614 8.709 7.408 1.00 0.00 H new ATOM 0 HA ILE A 34 11.319 9.294 4.964 1.00 0.00 H new ATOM 0 HB ILE A 34 12.012 8.789 7.913 1.00 0.00 H new ATOM 0 HG12 ILE A 34 12.128 11.405 6.330 1.00 0.00 H new ATOM 0 HG13 ILE A 34 10.838 11.001 7.446 1.00 0.00 H new ATOM 0 HG21 ILE A 34 14.284 9.536 7.246 1.00 0.00 H new ATOM 0 HG22 ILE A 34 13.782 8.104 6.316 1.00 0.00 H new ATOM 0 HG23 ILE A 34 13.730 9.716 5.565 1.00 0.00 H new ATOM 0 HD11 ILE A 34 12.571 12.375 8.570 1.00 0.00 H new ATOM 0 HD12 ILE A 34 12.496 10.750 9.293 1.00 0.00 H new ATOM 0 HD13 ILE A 34 13.806 11.160 8.160 1.00 0.00 H new ATOM 474 N LEU A 35 10.468 6.505 6.246 1.00 0.00 N ATOM 475 CA LEU A 35 10.588 5.018 6.073 1.00 0.00 C ATOM 476 C LEU A 35 10.719 4.654 4.585 1.00 0.00 C ATOM 477 O LEU A 35 9.788 4.839 3.821 1.00 0.00 O ATOM 478 CB LEU A 35 9.288 4.443 6.648 1.00 0.00 C ATOM 479 CG LEU A 35 9.504 4.027 8.107 1.00 0.00 C ATOM 480 CD1 LEU A 35 8.226 4.281 8.910 1.00 0.00 C ATOM 481 CD2 LEU A 35 9.849 2.535 8.165 1.00 0.00 C ATOM 0 H LEU A 35 9.663 6.809 6.794 1.00 0.00 H new ATOM 0 HA LEU A 35 11.471 4.621 6.574 1.00 0.00 H new ATOM 0 HB2 LEU A 35 8.493 5.186 6.586 1.00 0.00 H new ATOM 0 HB3 LEU A 35 8.968 3.584 6.059 1.00 0.00 H new ATOM 0 HG LEU A 35 10.321 4.611 8.531 1.00 0.00 H new ATOM 0 HD11 LEU A 35 8.383 3.984 9.947 1.00 0.00 H new ATOM 0 HD12 LEU A 35 7.976 5.341 8.870 1.00 0.00 H new ATOM 0 HD13 LEU A 35 7.408 3.699 8.486 1.00 0.00 H new ATOM 0 HD21 LEU A 35 10.003 2.237 9.202 1.00 0.00 H new ATOM 0 HD22 LEU A 35 9.030 1.955 7.739 1.00 0.00 H new ATOM 0 HD23 LEU A 35 10.760 2.350 7.595 1.00 0.00 H new ATOM 493 N PRO A 36 11.874 4.146 4.219 1.00 0.00 N ATOM 494 CA PRO A 36 12.127 3.760 2.805 1.00 0.00 C ATOM 495 C PRO A 36 11.297 2.522 2.432 1.00 0.00 C ATOM 496 O PRO A 36 11.795 1.411 2.401 1.00 0.00 O ATOM 497 CB PRO A 36 13.628 3.464 2.780 1.00 0.00 C ATOM 498 CG PRO A 36 13.978 3.109 4.189 1.00 0.00 C ATOM 499 CD PRO A 36 13.042 3.885 5.076 1.00 0.00 C ATOM 0 HA PRO A 36 11.846 4.529 2.086 1.00 0.00 H new ATOM 0 HB2 PRO A 36 13.857 2.645 2.098 1.00 0.00 H new ATOM 0 HB3 PRO A 36 14.195 4.330 2.439 1.00 0.00 H new ATOM 0 HG2 PRO A 36 13.870 2.037 4.356 1.00 0.00 H new ATOM 0 HG3 PRO A 36 15.016 3.363 4.406 1.00 0.00 H new ATOM 0 HD2 PRO A 36 12.767 3.314 5.963 1.00 0.00 H new ATOM 0 HD3 PRO A 36 13.498 4.812 5.423 1.00 0.00 H new ATOM 507 N GLY A 37 10.037 2.708 2.150 1.00 0.00 N ATOM 508 CA GLY A 37 9.171 1.549 1.785 1.00 0.00 C ATOM 509 C GLY A 37 7.834 2.050 1.229 1.00 0.00 C ATOM 510 O GLY A 37 7.317 1.519 0.270 1.00 0.00 O ATOM 0 H GLY A 37 9.568 3.614 2.156 1.00 0.00 H new ATOM 0 HA2 GLY A 37 9.673 0.928 1.043 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.999 0.923 2.660 1.00 0.00 H new ATOM 514 N CYS A 38 7.262 3.063 1.833 1.00 0.00 N ATOM 515 CA CYS A 38 5.950 3.589 1.340 1.00 0.00 C ATOM 516 C CYS A 38 5.865 5.103 1.565 1.00 0.00 C ATOM 517 O CYS A 38 6.145 5.594 2.640 1.00 0.00 O ATOM 518 CB CYS A 38 4.894 2.853 2.169 1.00 0.00 C ATOM 519 SG CYS A 38 3.448 2.496 1.140 1.00 0.00 S ATOM 0 H CYS A 38 7.646 3.548 2.644 1.00 0.00 H new ATOM 0 HA CYS A 38 5.812 3.426 0.271 1.00 0.00 H new ATOM 0 HB2 CYS A 38 5.309 1.926 2.563 1.00 0.00 H new ATOM 0 HB3 CYS A 38 4.602 3.461 3.025 1.00 0.00 H new ATOM 524 N SER A 39 5.491 5.847 0.557 1.00 0.00 N ATOM 525 CA SER A 39 5.388 7.332 0.713 1.00 0.00 C ATOM 526 C SER A 39 4.184 7.862 -0.079 1.00 0.00 C ATOM 527 O SER A 39 4.298 8.781 -0.868 1.00 0.00 O ATOM 528 CB SER A 39 6.699 7.886 0.146 1.00 0.00 C ATOM 529 OG SER A 39 7.809 7.189 0.714 1.00 0.00 O ATOM 0 H SER A 39 5.252 5.492 -0.369 1.00 0.00 H new ATOM 0 HA SER A 39 5.241 7.631 1.751 1.00 0.00 H new ATOM 0 HB2 SER A 39 6.709 7.781 -0.939 1.00 0.00 H new ATOM 0 HB3 SER A 39 6.778 8.951 0.363 1.00 0.00 H new ATOM 0 HG SER A 39 8.643 7.547 0.346 1.00 0.00 H new ATOM 535 N THR A 40 3.031 7.283 0.126 1.00 0.00 N ATOM 536 CA THR A 40 1.815 7.737 -0.609 1.00 0.00 C ATOM 537 C THR A 40 0.873 8.494 0.341 1.00 0.00 C ATOM 538 O THR A 40 1.194 8.722 1.498 1.00 0.00 O ATOM 539 CB THR A 40 1.161 6.447 -1.124 1.00 0.00 C ATOM 540 OG1 THR A 40 1.250 5.430 -0.131 1.00 0.00 O ATOM 541 CG2 THR A 40 1.879 5.976 -2.394 1.00 0.00 C ATOM 0 H THR A 40 2.879 6.511 0.775 1.00 0.00 H new ATOM 0 HA THR A 40 2.050 8.422 -1.424 1.00 0.00 H new ATOM 0 HB THR A 40 0.113 6.645 -1.348 1.00 0.00 H new ATOM 0 HG1 THR A 40 0.830 4.610 -0.464 1.00 0.00 H new ATOM 0 HG21 THR A 40 1.413 5.060 -2.757 1.00 0.00 H new ATOM 0 HG22 THR A 40 1.807 6.748 -3.160 1.00 0.00 H new ATOM 0 HG23 THR A 40 2.928 5.784 -2.169 1.00 0.00 H new ATOM 549 N SER A 41 -0.278 8.886 -0.138 1.00 0.00 N ATOM 550 CA SER A 41 -1.245 9.630 0.728 1.00 0.00 C ATOM 551 C SER A 41 -2.686 9.230 0.382 1.00 0.00 C ATOM 552 O SER A 41 -3.011 8.993 -0.768 1.00 0.00 O ATOM 553 CB SER A 41 -1.014 11.115 0.417 1.00 0.00 C ATOM 554 OG SER A 41 -0.845 11.291 -0.991 1.00 0.00 O ATOM 0 H SER A 41 -0.593 8.723 -1.094 1.00 0.00 H new ATOM 0 HA SER A 41 -1.096 9.410 1.785 1.00 0.00 H new ATOM 0 HB2 SER A 41 -1.860 11.706 0.768 1.00 0.00 H new ATOM 0 HB3 SER A 41 -0.132 11.475 0.947 1.00 0.00 H new ATOM 0 HG SER A 41 -0.699 12.240 -1.187 1.00 0.00 H new ATOM 560 N SER A 42 -3.550 9.155 1.361 1.00 0.00 N ATOM 561 CA SER A 42 -4.969 8.779 1.081 1.00 0.00 C ATOM 562 C SER A 42 -5.917 9.681 1.879 1.00 0.00 C ATOM 563 O SER A 42 -6.211 9.430 3.032 1.00 0.00 O ATOM 564 CB SER A 42 -5.113 7.307 1.513 1.00 0.00 C ATOM 565 OG SER A 42 -4.174 6.996 2.545 1.00 0.00 O ATOM 0 H SER A 42 -3.335 9.338 2.341 1.00 0.00 H new ATOM 0 HA SER A 42 -5.222 8.902 0.028 1.00 0.00 H new ATOM 0 HB2 SER A 42 -6.127 7.123 1.868 1.00 0.00 H new ATOM 0 HB3 SER A 42 -4.952 6.653 0.656 1.00 0.00 H new ATOM 0 HG SER A 42 -4.202 6.035 2.734 1.00 0.00 H new ATOM 571 N PHE A 43 -6.394 10.737 1.272 1.00 0.00 N ATOM 572 CA PHE A 43 -7.322 11.663 1.996 1.00 0.00 C ATOM 573 C PHE A 43 -8.775 11.222 1.807 1.00 0.00 C ATOM 574 O PHE A 43 -9.599 11.377 2.689 1.00 0.00 O ATOM 575 CB PHE A 43 -7.090 13.044 1.372 1.00 0.00 C ATOM 576 CG PHE A 43 -7.251 14.116 2.426 1.00 0.00 C ATOM 577 CD1 PHE A 43 -8.446 14.217 3.149 1.00 0.00 C ATOM 578 CD2 PHE A 43 -6.206 15.015 2.677 1.00 0.00 C ATOM 579 CE1 PHE A 43 -8.596 15.213 4.119 1.00 0.00 C ATOM 580 CE2 PHE A 43 -6.356 16.010 3.648 1.00 0.00 C ATOM 581 CZ PHE A 43 -7.552 16.111 4.368 1.00 0.00 C ATOM 0 H PHE A 43 -6.183 10.999 0.309 1.00 0.00 H new ATOM 0 HA PHE A 43 -7.133 11.669 3.069 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -6.091 13.094 0.939 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -7.798 13.210 0.560 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -9.253 13.525 2.957 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -5.284 14.939 2.120 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -9.518 15.289 4.676 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -5.549 16.701 3.842 1.00 0.00 H new ATOM 0 HZ PHE A 43 -7.669 16.882 5.115 1.00 0.00 H new ATOM 591 N PHE A 44 -9.096 10.682 0.661 1.00 0.00 N ATOM 592 CA PHE A 44 -10.497 10.232 0.405 1.00 0.00 C ATOM 593 C PHE A 44 -10.829 9.011 1.277 1.00 0.00 C ATOM 594 O PHE A 44 -10.685 7.875 0.860 1.00 0.00 O ATOM 595 CB PHE A 44 -10.550 9.869 -1.084 1.00 0.00 C ATOM 596 CG PHE A 44 -11.989 9.660 -1.500 1.00 0.00 C ATOM 597 CD1 PHE A 44 -12.910 10.707 -1.387 1.00 0.00 C ATOM 598 CD2 PHE A 44 -12.400 8.417 -1.994 1.00 0.00 C ATOM 599 CE1 PHE A 44 -14.238 10.512 -1.767 1.00 0.00 C ATOM 600 CE2 PHE A 44 -13.731 8.221 -2.376 1.00 0.00 C ATOM 601 CZ PHE A 44 -14.651 9.268 -2.263 1.00 0.00 C ATOM 0 H PHE A 44 -8.447 10.533 -0.111 1.00 0.00 H new ATOM 0 HA PHE A 44 -11.225 11.005 0.651 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -10.100 10.663 -1.679 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -9.971 8.964 -1.270 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -12.593 11.666 -1.006 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -11.689 7.609 -2.080 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -14.949 11.321 -1.679 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -14.048 7.262 -2.758 1.00 0.00 H new ATOM 0 HZ PHE A 44 -15.679 9.118 -2.558 1.00 0.00 H new ATOM 611 N LYS A 45 -11.263 9.249 2.486 1.00 0.00 N ATOM 612 CA LYS A 45 -11.605 8.125 3.413 1.00 0.00 C ATOM 613 C LYS A 45 -12.767 8.548 4.330 1.00 0.00 C ATOM 614 O LYS A 45 -13.629 9.307 3.928 1.00 0.00 O ATOM 615 CB LYS A 45 -10.317 7.883 4.213 1.00 0.00 C ATOM 616 CG LYS A 45 -10.024 9.095 5.109 1.00 0.00 C ATOM 617 CD LYS A 45 -8.609 8.982 5.682 1.00 0.00 C ATOM 618 CE LYS A 45 -8.482 9.884 6.916 1.00 0.00 C ATOM 619 NZ LYS A 45 -7.055 10.324 6.940 1.00 0.00 N ATOM 0 H LYS A 45 -11.397 10.182 2.877 1.00 0.00 H new ATOM 0 HA LYS A 45 -11.930 7.222 2.896 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -10.420 6.985 4.823 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -9.483 7.712 3.533 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -10.122 10.016 4.535 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -10.752 9.145 5.919 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -8.396 7.947 5.951 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -7.876 9.273 4.929 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -9.156 10.738 6.849 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -8.742 9.344 7.826 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -6.897 10.945 7.759 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -6.436 9.491 7.012 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -6.837 10.843 6.065 1.00 0.00 H new ATOM 633 N ILE A 46 -12.791 8.074 5.553 1.00 0.00 N ATOM 634 CA ILE A 46 -13.888 8.462 6.493 1.00 0.00 C ATOM 635 C ILE A 46 -13.589 9.838 7.112 1.00 0.00 C ATOM 636 O ILE A 46 -12.424 10.181 7.232 1.00 0.00 O ATOM 637 CB ILE A 46 -13.907 7.371 7.576 1.00 0.00 C ATOM 638 CG1 ILE A 46 -14.120 5.989 6.931 1.00 0.00 C ATOM 639 CG2 ILE A 46 -15.043 7.640 8.569 1.00 0.00 C ATOM 640 CD1 ILE A 46 -15.509 5.917 6.289 1.00 0.00 C ATOM 641 OXT ILE A 46 -14.531 10.525 7.460 1.00 0.00 O ATOM 0 H ILE A 46 -12.097 7.435 5.940 1.00 0.00 H new ATOM 0 HA ILE A 46 -14.852 8.540 5.989 1.00 0.00 H new ATOM 0 HB ILE A 46 -12.951 7.385 8.100 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -13.353 5.808 6.178 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -14.018 5.208 7.684 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -15.050 6.863 9.333 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -14.892 8.611 9.040 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -15.996 7.638 8.041 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -15.650 4.936 5.836 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -16.271 6.077 7.052 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -15.596 6.687 5.522 1.00 0.00 H new TER 653 ILE A 46