USER MOD reduce.3.24.130724 H: found=0, std=0, add=310, rem=0, adj=16 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 :FLIP amide:sc= -1.01 F(o=-3.2,f=-2.6) USER MOD Set 1.2: A 30 SER OG : rot 150:sc= -1.6! 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+ -145:sc= 1.06 (180deg=-1.32) USER MOD Single : A 10 LYS NZ :NH3+ -165:sc= -0.268 (180deg=-0.459) USER MOD Single : A 11 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= -3.5! C(o=-3.5!,f=-4.2!) USER MOD Single : A 24 SER OG : rot 180:sc= 0.12 USER MOD Single : A 29 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 ASN : amide:sc= -0.0199 X(o=-0.02,f=0.033) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot -53:sc= 0.16 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 51:sc= 0.105 USER MOD Single : A 45 LYS NZ :NH3+ 154:sc= 0 (180deg=-0.0161) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -17.964 -2.711 0.993 1.00 0.00 N ATOM 2 CA GLY A 1 -18.929 -2.282 2.042 1.00 0.00 C ATOM 3 C GLY A 1 -18.451 -0.970 2.667 1.00 0.00 C ATOM 4 O GLY A 1 -18.773 0.092 2.175 1.00 0.00 O ATOM 0 H1 GLY A 1 -18.288 -3.603 0.567 1.00 0.00 H new ATOM 0 H2 GLY A 1 -17.903 -1.978 0.257 1.00 0.00 H new ATOM 0 H3 GLY A 1 -17.026 -2.852 1.420 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -19.920 -2.151 1.608 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -19.016 -3.052 2.808 1.00 0.00 H new HETATM 10 N HYP A 2 -17.694 -1.080 3.738 1.00 0.00 N HETATM 11 CA HYP A 2 -17.176 0.129 4.432 1.00 0.00 C HETATM 12 C HYP A 2 -16.073 0.802 3.608 1.00 0.00 C HETATM 13 O HYP A 2 -16.102 1.993 3.386 1.00 0.00 O HETATM 14 CB HYP A 2 -16.630 -0.423 5.748 1.00 0.00 C HETATM 15 CG HYP A 2 -16.302 -1.859 5.476 1.00 0.00 C HETATM 16 CD HYP A 2 -17.246 -2.316 4.392 1.00 0.00 C HETATM 17 OD1 HYP A 2 -16.457 -2.662 6.647 1.00 0.00 O HETATM 0 HD23 HYP A 2 -18.087 -2.870 4.808 1.00 0.00 H new HETATM 0 HD22 HYP A 2 -16.746 -2.978 3.685 1.00 0.00 H new HETATM 0 HG HYP A 2 -15.262 -1.961 5.167 1.00 0.00 H new HETATM 0 HD1 HYP A 2 -16.237 -3.594 6.436 1.00 0.00 H new HETATM 0 HB3 HYP A 2 -15.745 0.128 6.067 1.00 0.00 H new HETATM 0 HB2 HYP A 2 -17.367 -0.333 6.547 1.00 0.00 H new HETATM 0 HA HYP A 2 -17.936 0.896 4.581 1.00 0.00 H new ATOM 25 N SER A 3 -15.099 0.051 3.161 1.00 0.00 N ATOM 26 CA SER A 3 -13.993 0.659 2.360 1.00 0.00 C ATOM 27 C SER A 3 -13.871 -0.030 0.993 1.00 0.00 C ATOM 28 O SER A 3 -14.424 -1.091 0.768 1.00 0.00 O ATOM 29 CB SER A 3 -12.723 0.435 3.194 1.00 0.00 C ATOM 30 OG SER A 3 -12.893 -0.694 4.059 1.00 0.00 O ATOM 0 H SER A 3 -15.021 -0.954 3.315 1.00 0.00 H new ATOM 0 HA SER A 3 -14.169 1.716 2.161 1.00 0.00 H new ATOM 0 HB2 SER A 3 -11.870 0.272 2.535 1.00 0.00 H new ATOM 0 HB3 SER A 3 -12.505 1.325 3.784 1.00 0.00 H new ATOM 0 HG SER A 3 -12.077 -0.829 4.585 1.00 0.00 H new ATOM 36 N PHE A 4 -13.143 0.564 0.076 1.00 0.00 N ATOM 37 CA PHE A 4 -12.978 -0.059 -1.270 1.00 0.00 C ATOM 38 C PHE A 4 -11.525 -0.492 -1.470 1.00 0.00 C ATOM 39 O PHE A 4 -10.882 -0.113 -2.429 1.00 0.00 O ATOM 40 CB PHE A 4 -13.338 1.044 -2.263 1.00 0.00 C ATOM 41 CG PHE A 4 -14.815 1.361 -2.162 1.00 0.00 C ATOM 42 CD1 PHE A 4 -15.765 0.368 -2.435 1.00 0.00 C ATOM 43 CD2 PHE A 4 -15.235 2.648 -1.801 1.00 0.00 C ATOM 44 CE1 PHE A 4 -17.134 0.660 -2.341 1.00 0.00 C ATOM 45 CE2 PHE A 4 -16.604 2.939 -1.709 1.00 0.00 C ATOM 46 CZ PHE A 4 -17.552 1.945 -1.983 1.00 0.00 C ATOM 0 H PHE A 4 -12.658 1.452 0.205 1.00 0.00 H new ATOM 0 HA PHE A 4 -13.602 -0.944 -1.395 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -12.750 1.938 -2.057 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -13.093 0.728 -3.277 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -15.443 -0.623 -2.718 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -14.505 3.416 -1.594 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -17.865 -0.108 -2.545 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -16.927 3.930 -1.427 1.00 0.00 H new ATOM 0 HZ PHE A 4 -18.606 2.171 -1.918 1.00 0.00 H new ATOM 56 N CYS A 5 -10.991 -1.272 -0.565 1.00 0.00 N ATOM 57 CA CYS A 5 -9.565 -1.720 -0.698 1.00 0.00 C ATOM 58 C CYS A 5 -9.233 -2.792 0.350 1.00 0.00 C ATOM 59 O CYS A 5 -10.057 -3.137 1.182 1.00 0.00 O ATOM 60 CB CYS A 5 -8.702 -0.461 -0.470 1.00 0.00 C ATOM 61 SG CYS A 5 -9.542 0.684 0.668 1.00 0.00 S ATOM 0 H CYS A 5 -11.478 -1.620 0.261 1.00 0.00 H new ATOM 0 HA CYS A 5 -9.379 -2.163 -1.676 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -7.733 -0.746 -0.060 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -8.512 0.035 -1.422 1.00 0.00 H new ATOM 66 N LYS A 6 -8.031 -3.315 0.315 1.00 0.00 N ATOM 67 CA LYS A 6 -7.616 -4.351 1.305 1.00 0.00 C ATOM 68 C LYS A 6 -7.368 -3.673 2.653 1.00 0.00 C ATOM 69 O LYS A 6 -7.225 -2.464 2.728 1.00 0.00 O ATOM 70 CB LYS A 6 -6.321 -4.950 0.740 1.00 0.00 C ATOM 71 CG LYS A 6 -6.167 -6.398 1.212 1.00 0.00 C ATOM 72 CD LYS A 6 -6.499 -7.353 0.060 1.00 0.00 C ATOM 73 CE LYS A 6 -5.529 -8.543 0.060 1.00 0.00 C ATOM 74 NZ LYS A 6 -4.176 -7.970 -0.235 1.00 0.00 N ATOM 0 H LYS A 6 -7.314 -3.064 -0.366 1.00 0.00 H new ATOM 0 HA LYS A 6 -8.369 -5.124 1.460 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -6.338 -4.913 -0.349 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -5.465 -4.359 1.065 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -5.148 -6.571 1.559 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -6.829 -6.588 2.057 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -7.524 -7.710 0.158 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -6.436 -6.823 -0.891 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -5.536 -9.052 1.024 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -5.814 -9.279 -0.692 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -3.631 -8.645 -0.809 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -4.283 -7.078 -0.759 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -3.673 -7.789 0.657 1.00 0.00 H new ATOM 88 N ALA A 7 -7.312 -4.431 3.713 1.00 0.00 N ATOM 89 CA ALA A 7 -7.083 -3.825 5.064 1.00 0.00 C ATOM 90 C ALA A 7 -5.615 -3.933 5.466 1.00 0.00 C ATOM 91 O ALA A 7 -4.791 -4.443 4.730 1.00 0.00 O ATOM 92 CB ALA A 7 -7.973 -4.633 6.023 1.00 0.00 C ATOM 0 H ALA A 7 -7.415 -5.446 3.706 1.00 0.00 H new ATOM 0 HA ALA A 7 -7.328 -2.763 5.079 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -7.860 -4.247 7.036 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -9.015 -4.544 5.715 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -7.676 -5.682 5.999 1.00 0.00 H new ATOM 98 N ASP A 8 -5.291 -3.455 6.637 1.00 0.00 N ATOM 99 CA ASP A 8 -3.879 -3.526 7.115 1.00 0.00 C ATOM 100 C ASP A 8 -3.497 -4.988 7.375 1.00 0.00 C ATOM 101 O ASP A 8 -4.259 -5.897 7.090 1.00 0.00 O ATOM 102 CB ASP A 8 -3.837 -2.714 8.416 1.00 0.00 C ATOM 103 CG ASP A 8 -4.235 -1.260 8.141 1.00 0.00 C ATOM 104 OD1 ASP A 8 -3.755 -0.705 7.167 1.00 0.00 O ATOM 105 OD2 ASP A 8 -5.008 -0.722 8.917 1.00 0.00 O ATOM 0 H ASP A 8 -5.945 -3.017 7.286 1.00 0.00 H new ATOM 0 HA ASP A 8 -3.176 -3.130 6.382 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -4.514 -3.152 9.150 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -2.835 -2.750 8.845 1.00 0.00 H new ATOM 110 N GLU A 9 -2.321 -5.211 7.913 1.00 0.00 N ATOM 111 CA GLU A 9 -1.832 -6.606 8.216 1.00 0.00 C ATOM 112 C GLU A 9 -1.578 -7.386 6.920 1.00 0.00 C ATOM 113 O GLU A 9 -0.499 -7.870 6.681 1.00 0.00 O ATOM 114 CB GLU A 9 -2.934 -7.304 9.039 1.00 0.00 C ATOM 115 CG GLU A 9 -3.554 -6.340 10.053 1.00 0.00 C ATOM 116 CD GLU A 9 -4.302 -7.137 11.121 1.00 0.00 C ATOM 117 OE1 GLU A 9 -3.665 -7.911 11.814 1.00 0.00 O ATOM 118 OE2 GLU A 9 -5.503 -6.970 11.221 1.00 0.00 O ATOM 0 H GLU A 9 -1.662 -4.473 8.162 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.892 -6.567 8.767 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -3.708 -7.682 8.371 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -2.514 -8.165 9.560 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -2.776 -5.732 10.516 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -4.237 -5.655 9.550 1.00 0.00 H new ATOM 125 N LYS A 10 -2.571 -7.503 6.096 1.00 0.00 N ATOM 126 CA LYS A 10 -2.424 -8.259 4.815 1.00 0.00 C ATOM 127 C LYS A 10 -1.769 -7.395 3.726 1.00 0.00 C ATOM 128 O LYS A 10 -2.423 -6.544 3.154 1.00 0.00 O ATOM 129 CB LYS A 10 -3.861 -8.657 4.427 1.00 0.00 C ATOM 130 CG LYS A 10 -4.765 -7.421 4.234 1.00 0.00 C ATOM 131 CD LYS A 10 -6.231 -7.832 4.444 1.00 0.00 C ATOM 132 CE LYS A 10 -6.535 -7.901 5.947 1.00 0.00 C ATOM 133 NZ LYS A 10 -8.000 -8.177 6.050 1.00 0.00 N ATOM 0 H LYS A 10 -3.496 -7.103 6.251 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.775 -9.128 4.926 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -3.841 -9.240 3.506 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -4.282 -9.298 5.201 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -4.489 -6.639 4.941 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -4.630 -7.009 3.234 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -6.894 -7.114 3.961 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -6.418 -8.800 3.980 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -5.954 -8.687 6.429 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -6.277 -6.965 6.442 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -8.322 -7.987 7.021 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -8.516 -7.563 5.388 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -8.183 -9.173 5.814 1.00 0.00 H new HETATM 147 N HYP A 11 -0.497 -7.629 3.477 1.00 0.00 N HETATM 148 CA HYP A 11 0.248 -6.837 2.461 1.00 0.00 C HETATM 149 C HYP A 11 -0.214 -7.203 1.049 1.00 0.00 C HETATM 150 O HYP A 11 -1.235 -7.849 0.865 1.00 0.00 O HETATM 151 CB HYP A 11 1.694 -7.271 2.670 1.00 0.00 C HETATM 152 CG HYP A 11 1.602 -8.637 3.254 1.00 0.00 C HETATM 153 CD HYP A 11 0.356 -8.647 4.096 1.00 0.00 C HETATM 154 OD1 HYP A 11 1.549 -9.633 2.229 1.00 0.00 O HETATM 0 HD23 HYP A 11 0.575 -8.406 5.136 1.00 0.00 H new HETATM 0 HD22 HYP A 11 -0.122 -9.626 4.090 1.00 0.00 H new HETATM 0 HG HYP A 11 2.481 -8.872 3.854 1.00 0.00 H new HETATM 0 HD1 HYP A 11 1.491 -10.521 2.639 1.00 0.00 H new HETATM 0 HB3 HYP A 11 2.244 -7.280 1.729 1.00 0.00 H new HETATM 0 HB2 HYP A 11 2.218 -6.589 3.340 1.00 0.00 H new HETATM 0 HA HYP A 11 0.099 -5.762 2.566 1.00 0.00 H new ATOM 162 N CYS A 12 0.542 -6.822 0.048 1.00 0.00 N ATOM 163 CA CYS A 12 0.142 -7.189 -1.352 1.00 0.00 C ATOM 164 C CYS A 12 1.324 -7.034 -2.317 1.00 0.00 C ATOM 165 O CYS A 12 2.441 -6.786 -1.906 1.00 0.00 O ATOM 166 CB CYS A 12 -1.042 -6.278 -1.727 1.00 0.00 C ATOM 167 SG CYS A 12 -0.520 -4.795 -2.641 1.00 0.00 S ATOM 0 H CYS A 12 1.404 -6.283 0.133 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.158 -8.235 -1.419 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.752 -6.842 -2.332 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.565 -5.976 -0.820 1.00 0.00 H new ATOM 172 N GLU A 13 1.094 -7.224 -3.593 1.00 0.00 N ATOM 173 CA GLU A 13 2.213 -7.138 -4.583 1.00 0.00 C ATOM 174 C GLU A 13 2.431 -5.696 -5.036 1.00 0.00 C ATOM 175 O GLU A 13 3.547 -5.229 -5.124 1.00 0.00 O ATOM 176 CB GLU A 13 1.772 -8.014 -5.770 1.00 0.00 C ATOM 177 CG GLU A 13 1.899 -9.503 -5.410 1.00 0.00 C ATOM 178 CD GLU A 13 0.895 -9.854 -4.312 1.00 0.00 C ATOM 179 OE1 GLU A 13 -0.289 -9.662 -4.530 1.00 0.00 O ATOM 180 OE2 GLU A 13 1.327 -10.301 -3.268 1.00 0.00 O ATOM 0 H GLU A 13 0.179 -7.435 -3.992 1.00 0.00 H new ATOM 0 HA GLU A 13 3.157 -7.474 -4.153 1.00 0.00 H new ATOM 0 HB2 GLU A 13 0.741 -7.784 -6.037 1.00 0.00 H new ATOM 0 HB3 GLU A 13 2.385 -7.790 -6.643 1.00 0.00 H new ATOM 0 HG2 GLU A 13 1.718 -10.117 -6.292 1.00 0.00 H new ATOM 0 HG3 GLU A 13 2.912 -9.721 -5.073 1.00 0.00 H new ATOM 187 N TYR A 14 1.371 -4.993 -5.326 1.00 0.00 N ATOM 188 CA TYR A 14 1.513 -3.578 -5.779 1.00 0.00 C ATOM 189 C TYR A 14 1.580 -2.650 -4.554 1.00 0.00 C ATOM 190 O TYR A 14 2.594 -2.568 -3.893 1.00 0.00 O ATOM 191 CB TYR A 14 0.271 -3.299 -6.648 1.00 0.00 C ATOM 192 CG TYR A 14 0.565 -3.651 -8.084 1.00 0.00 C ATOM 193 CD1 TYR A 14 0.983 -4.950 -8.425 1.00 0.00 C ATOM 194 CD2 TYR A 14 0.422 -2.676 -9.083 1.00 0.00 C ATOM 195 CE1 TYR A 14 1.249 -5.274 -9.766 1.00 0.00 C ATOM 196 CE2 TYR A 14 0.689 -2.996 -10.423 1.00 0.00 C ATOM 197 CZ TYR A 14 1.108 -4.294 -10.765 1.00 0.00 C ATOM 198 OH TYR A 14 1.373 -4.613 -12.083 1.00 0.00 O ATOM 0 H TYR A 14 0.412 -5.336 -5.269 1.00 0.00 H new ATOM 0 HA TYR A 14 2.425 -3.404 -6.349 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -0.576 -3.882 -6.287 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -0.010 -2.249 -6.571 1.00 0.00 H new ATOM 0 HD1 TYR A 14 1.100 -5.699 -7.656 1.00 0.00 H new ATOM 0 HD2 TYR A 14 0.106 -1.677 -8.820 1.00 0.00 H new ATOM 0 HE1 TYR A 14 1.561 -6.274 -10.029 1.00 0.00 H new ATOM 0 HE2 TYR A 14 0.573 -2.246 -11.191 1.00 0.00 H new ATOM 0 HH TYR A 14 1.226 -3.825 -12.646 1.00 0.00 H new ATOM 208 N HIS A 15 0.509 -1.964 -4.239 1.00 0.00 N ATOM 209 CA HIS A 15 0.516 -1.051 -3.046 1.00 0.00 C ATOM 210 C HIS A 15 -0.866 -0.429 -2.843 1.00 0.00 C ATOM 211 O HIS A 15 -1.338 -0.305 -1.721 1.00 0.00 O ATOM 212 CB HIS A 15 1.560 0.036 -3.343 1.00 0.00 C ATOM 213 CG HIS A 15 2.672 -0.058 -2.329 1.00 0.00 C ATOM 214 ND1 HIS A 15 2.497 0.316 -1.004 1.00 0.00 N ATOM 215 CD2 HIS A 15 3.970 -0.492 -2.425 1.00 0.00 C ATOM 216 CE1 HIS A 15 3.661 0.099 -0.365 1.00 0.00 C ATOM 217 NE2 HIS A 15 4.591 -0.393 -1.186 1.00 0.00 N ATOM 0 H HIS A 15 -0.371 -1.994 -4.754 1.00 0.00 H new ATOM 0 HA HIS A 15 0.761 -1.593 -2.132 1.00 0.00 H new ATOM 0 HB2 HIS A 15 1.958 -0.090 -4.350 1.00 0.00 H new ATOM 0 HB3 HIS A 15 1.098 1.022 -3.304 1.00 0.00 H new ATOM 0 HD2 HIS A 15 4.438 -0.856 -3.328 1.00 0.00 H new ATOM 0 HE1 HIS A 15 3.823 0.299 0.684 1.00 0.00 H new ATOM 0 HE2 HIS A 15 5.552 -0.643 -0.954 1.00 0.00 H new ATOM 225 N ALA A 16 -1.521 -0.048 -3.913 1.00 0.00 N ATOM 226 CA ALA A 16 -2.884 0.563 -3.799 1.00 0.00 C ATOM 227 C ALA A 16 -3.925 -0.491 -3.382 1.00 0.00 C ATOM 228 O ALA A 16 -5.022 -0.158 -2.973 1.00 0.00 O ATOM 229 CB ALA A 16 -3.201 1.106 -5.197 1.00 0.00 C ATOM 0 H ALA A 16 -1.168 -0.134 -4.866 1.00 0.00 H new ATOM 0 HA ALA A 16 -2.912 1.345 -3.040 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -4.187 1.570 -5.192 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -2.453 1.847 -5.478 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -3.189 0.287 -5.917 1.00 0.00 H new ATOM 235 N ASP A 17 -3.594 -1.762 -3.478 1.00 0.00 N ATOM 236 CA ASP A 17 -4.565 -2.833 -3.079 1.00 0.00 C ATOM 237 C ASP A 17 -5.127 -2.538 -1.683 1.00 0.00 C ATOM 238 O ASP A 17 -6.310 -2.661 -1.438 1.00 0.00 O ATOM 239 CB ASP A 17 -3.745 -4.129 -3.079 1.00 0.00 C ATOM 240 CG ASP A 17 -4.474 -5.213 -2.281 1.00 0.00 C ATOM 241 OD1 ASP A 17 -5.524 -5.640 -2.717 1.00 0.00 O ATOM 242 OD2 ASP A 17 -3.964 -5.601 -1.242 1.00 0.00 O ATOM 0 H ASP A 17 -2.693 -2.101 -3.816 1.00 0.00 H new ATOM 0 HA ASP A 17 -5.419 -2.897 -3.753 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -3.584 -4.467 -4.103 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -2.762 -3.946 -2.645 1.00 0.00 H new ATOM 247 N CYS A 18 -4.287 -2.128 -0.778 1.00 0.00 N ATOM 248 CA CYS A 18 -4.776 -1.802 0.597 1.00 0.00 C ATOM 249 C CYS A 18 -5.229 -0.344 0.653 1.00 0.00 C ATOM 250 O CYS A 18 -4.796 0.476 -0.128 1.00 0.00 O ATOM 251 CB CYS A 18 -3.579 -2.019 1.526 1.00 0.00 C ATOM 252 SG CYS A 18 -3.565 -3.722 2.124 1.00 0.00 S ATOM 0 H CYS A 18 -3.285 -2.003 -0.925 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.624 -2.423 0.885 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.652 -1.803 0.995 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.632 -1.329 2.368 1.00 0.00 H new ATOM 257 N CYS A 19 -6.076 -0.001 1.588 1.00 0.00 N ATOM 258 CA CYS A 19 -6.528 1.423 1.698 1.00 0.00 C ATOM 259 C CYS A 19 -5.334 2.352 2.012 1.00 0.00 C ATOM 260 O CYS A 19 -5.485 3.555 2.055 1.00 0.00 O ATOM 261 CB CYS A 19 -7.557 1.436 2.839 1.00 0.00 C ATOM 262 SG CYS A 19 -8.852 0.206 2.507 1.00 0.00 S ATOM 0 H CYS A 19 -6.474 -0.639 2.277 1.00 0.00 H new ATOM 0 HA CYS A 19 -6.960 1.787 0.766 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -7.066 1.215 3.787 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -7.999 2.428 2.932 1.00 0.00 H new ATOM 267 N ASN A 20 -4.149 1.810 2.221 1.00 0.00 N ATOM 268 CA ASN A 20 -2.961 2.667 2.520 1.00 0.00 C ATOM 269 C ASN A 20 -1.748 2.142 1.739 1.00 0.00 C ATOM 270 O ASN A 20 -1.458 2.595 0.648 1.00 0.00 O ATOM 271 CB ASN A 20 -2.735 2.540 4.032 1.00 0.00 C ATOM 272 CG ASN A 20 -3.993 2.970 4.778 1.00 0.00 C ATOM 273 OD1 ASN A 20 -4.924 2.089 5.007 1.00 0.00 O flip ATOM 274 ND2 ASN A 20 -4.125 4.111 5.164 1.00 0.00 N flip ATOM 0 H ASN A 20 -3.960 0.808 2.196 1.00 0.00 H new ATOM 0 HA ASN A 20 -3.110 3.707 2.231 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -2.484 1.510 4.287 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -1.891 3.159 4.336 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -3.394 4.799 4.983 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -4.967 4.384 5.670 1.00 0.00 H new ATOM 281 N CYS A 21 -1.044 1.179 2.278 1.00 0.00 N ATOM 282 CA CYS A 21 0.139 0.612 1.556 1.00 0.00 C ATOM 283 C CYS A 21 0.296 -0.887 1.888 1.00 0.00 C ATOM 284 O CYS A 21 -0.050 -1.324 2.970 1.00 0.00 O ATOM 285 CB CYS A 21 1.343 1.418 2.057 1.00 0.00 C ATOM 286 SG CYS A 21 1.605 2.852 0.971 1.00 0.00 S ATOM 0 H CYS A 21 -1.236 0.760 3.188 1.00 0.00 H new ATOM 0 HA CYS A 21 0.036 0.683 0.473 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.171 1.750 3.081 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.234 0.791 2.070 1.00 0.00 H new ATOM 291 N CYS A 22 0.799 -1.681 0.967 1.00 0.00 N ATOM 292 CA CYS A 22 0.948 -3.148 1.233 1.00 0.00 C ATOM 293 C CYS A 22 2.394 -3.597 1.001 1.00 0.00 C ATOM 294 O CYS A 22 2.715 -4.192 -0.006 1.00 0.00 O ATOM 295 CB CYS A 22 -0.008 -3.814 0.228 1.00 0.00 C ATOM 296 SG CYS A 22 0.701 -3.729 -1.440 1.00 0.00 S ATOM 0 H CYS A 22 1.111 -1.375 0.045 1.00 0.00 H new ATOM 0 HA CYS A 22 0.714 -3.414 2.264 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.179 -4.853 0.508 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.977 -3.315 0.248 1.00 0.00 H new ATOM 301 N LEU A 23 3.271 -3.344 1.927 1.00 0.00 N ATOM 302 CA LEU A 23 4.692 -3.765 1.710 1.00 0.00 C ATOM 303 C LEU A 23 4.828 -5.272 1.893 1.00 0.00 C ATOM 304 O LEU A 23 4.057 -5.877 2.603 1.00 0.00 O ATOM 305 CB LEU A 23 5.510 -3.017 2.767 1.00 0.00 C ATOM 306 CG LEU A 23 5.757 -1.581 2.296 1.00 0.00 C ATOM 307 CD1 LEU A 23 6.030 -0.686 3.503 1.00 0.00 C ATOM 308 CD2 LEU A 23 6.966 -1.548 1.353 1.00 0.00 C ATOM 0 H LEU A 23 3.078 -2.873 2.811 1.00 0.00 H new ATOM 0 HA LEU A 23 5.035 -3.533 0.702 1.00 0.00 H new ATOM 0 HB2 LEU A 23 4.978 -3.013 3.719 1.00 0.00 H new ATOM 0 HB3 LEU A 23 6.460 -3.525 2.935 1.00 0.00 H new ATOM 0 HG LEU A 23 4.875 -1.220 1.767 1.00 0.00 H new ATOM 0 HD11 LEU A 23 6.206 0.336 3.166 1.00 0.00 H new ATOM 0 HD12 LEU A 23 5.170 -0.705 4.172 1.00 0.00 H new ATOM 0 HD13 LEU A 23 6.910 -1.049 4.034 1.00 0.00 H new ATOM 0 HD21 LEU A 23 7.139 -0.525 1.019 1.00 0.00 H new ATOM 0 HD22 LEU A 23 7.848 -1.912 1.879 1.00 0.00 H new ATOM 0 HD23 LEU A 23 6.771 -2.183 0.489 1.00 0.00 H new ATOM 320 N SER A 24 5.796 -5.875 1.243 1.00 0.00 N ATOM 321 CA SER A 24 5.997 -7.361 1.358 1.00 0.00 C ATOM 322 C SER A 24 5.894 -7.827 2.816 1.00 0.00 C ATOM 323 O SER A 24 5.455 -8.924 3.093 1.00 0.00 O ATOM 324 CB SER A 24 7.403 -7.618 0.804 1.00 0.00 C ATOM 325 OG SER A 24 7.639 -6.783 -0.324 1.00 0.00 O ATOM 0 H SER A 24 6.461 -5.400 0.633 1.00 0.00 H new ATOM 0 HA SER A 24 5.232 -7.912 0.811 1.00 0.00 H new ATOM 0 HB2 SER A 24 8.148 -7.422 1.575 1.00 0.00 H new ATOM 0 HB3 SER A 24 7.506 -8.665 0.520 1.00 0.00 H new ATOM 0 HG SER A 24 8.540 -6.951 -0.672 1.00 0.00 H new ATOM 331 N GLY A 25 6.290 -6.996 3.742 1.00 0.00 N ATOM 332 CA GLY A 25 6.205 -7.382 5.176 1.00 0.00 C ATOM 333 C GLY A 25 4.739 -7.446 5.609 1.00 0.00 C ATOM 334 O GLY A 25 4.301 -8.433 6.158 1.00 0.00 O ATOM 0 H GLY A 25 6.669 -6.066 3.565 1.00 0.00 H new ATOM 0 HA2 GLY A 25 6.682 -8.350 5.331 1.00 0.00 H new ATOM 0 HA3 GLY A 25 6.744 -6.660 5.789 1.00 0.00 H new ATOM 338 N ILE A 26 3.983 -6.400 5.364 1.00 0.00 N ATOM 339 CA ILE A 26 2.538 -6.383 5.768 1.00 0.00 C ATOM 340 C ILE A 26 1.867 -5.091 5.249 1.00 0.00 C ATOM 341 O ILE A 26 2.541 -4.142 4.869 1.00 0.00 O ATOM 342 CB ILE A 26 2.570 -6.414 7.321 1.00 0.00 C ATOM 343 CG1 ILE A 26 2.217 -7.824 7.822 1.00 0.00 C ATOM 344 CG2 ILE A 26 1.571 -5.403 7.909 1.00 0.00 C ATOM 345 CD1 ILE A 26 1.709 -7.762 9.265 1.00 0.00 C ATOM 0 H ILE A 26 4.307 -5.552 4.899 1.00 0.00 H new ATOM 0 HA ILE A 26 1.968 -7.217 5.359 1.00 0.00 H new ATOM 0 HB ILE A 26 3.575 -6.146 7.647 1.00 0.00 H new ATOM 0 HG12 ILE A 26 1.455 -8.266 7.180 1.00 0.00 H new ATOM 0 HG13 ILE A 26 3.095 -8.468 7.765 1.00 0.00 H new ATOM 0 HG21 ILE A 26 1.611 -5.443 8.998 1.00 0.00 H new ATOM 0 HG22 ILE A 26 1.829 -4.399 7.573 1.00 0.00 H new ATOM 0 HG23 ILE A 26 0.564 -5.650 7.574 1.00 0.00 H new ATOM 0 HD11 ILE A 26 1.463 -8.767 9.607 1.00 0.00 H new ATOM 0 HD12 ILE A 26 2.483 -7.340 9.906 1.00 0.00 H new ATOM 0 HD13 ILE A 26 0.819 -7.135 9.311 1.00 0.00 H new ATOM 357 N CYS A 27 0.548 -5.027 5.246 1.00 0.00 N ATOM 358 CA CYS A 27 -0.120 -3.766 4.784 1.00 0.00 C ATOM 359 C CYS A 27 -0.156 -2.769 5.944 1.00 0.00 C ATOM 360 O CYS A 27 -0.496 -3.120 7.058 1.00 0.00 O ATOM 361 CB CYS A 27 -1.536 -4.143 4.351 1.00 0.00 C ATOM 362 SG CYS A 27 -1.623 -4.054 2.545 1.00 0.00 S ATOM 0 H CYS A 27 -0.079 -5.777 5.537 1.00 0.00 H new ATOM 0 HA CYS A 27 0.415 -3.304 3.954 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.783 -5.148 4.694 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.263 -3.466 4.800 1.00 0.00 H new ATOM 367 N ALA A 28 0.209 -1.537 5.686 1.00 0.00 N ATOM 368 CA ALA A 28 0.224 -0.506 6.769 1.00 0.00 C ATOM 369 C ALA A 28 -0.321 0.836 6.251 1.00 0.00 C ATOM 370 O ALA A 28 -0.626 0.964 5.076 1.00 0.00 O ATOM 371 CB ALA A 28 1.707 -0.377 7.151 1.00 0.00 C ATOM 0 H ALA A 28 0.498 -1.200 4.768 1.00 0.00 H new ATOM 0 HA ALA A 28 -0.403 -0.784 7.616 1.00 0.00 H new ATOM 0 HB1 ALA A 28 1.815 0.363 7.944 1.00 0.00 H new ATOM 0 HB2 ALA A 28 2.078 -1.341 7.500 1.00 0.00 H new ATOM 0 HB3 ALA A 28 2.281 -0.061 6.280 1.00 0.00 H new HETATM 377 N HYP A 29 -0.417 1.797 7.148 1.00 0.00 N HETATM 378 CA HYP A 29 -0.926 3.153 6.785 1.00 0.00 C HETATM 379 C HYP A 29 0.016 3.850 5.797 1.00 0.00 C HETATM 380 O HYP A 29 1.205 3.590 5.776 1.00 0.00 O HETATM 381 CB HYP A 29 -0.960 3.893 8.122 1.00 0.00 C HETATM 382 CG HYP A 29 0.035 3.179 8.981 1.00 0.00 C HETATM 383 CD HYP A 29 -0.053 1.728 8.570 1.00 0.00 C HETATM 384 OD1 HYP A 29 -0.239 3.357 10.377 1.00 0.00 O HETATM 0 HD23 HYP A 29 -0.803 1.191 9.151 1.00 0.00 H new HETATM 0 HD22 HYP A 29 0.895 1.211 8.717 1.00 0.00 H new HETATM 0 HG HYP A 29 1.041 3.574 8.841 1.00 0.00 H new HETATM 0 HD1 HYP A 29 0.431 2.875 10.906 1.00 0.00 H new HETATM 0 HB3 HYP A 29 -0.695 4.943 7.999 1.00 0.00 H new HETATM 0 HB2 HYP A 29 -1.956 3.865 8.564 1.00 0.00 H new HETATM 0 HA HYP A 29 -1.898 3.121 6.292 1.00 0.00 H new ATOM 392 N SER A 30 -0.503 4.729 4.980 1.00 0.00 N ATOM 393 CA SER A 30 0.356 5.442 3.984 1.00 0.00 C ATOM 394 C SER A 30 0.693 6.859 4.464 1.00 0.00 C ATOM 395 O SER A 30 0.660 7.802 3.697 1.00 0.00 O ATOM 396 CB SER A 30 -0.476 5.492 2.692 1.00 0.00 C ATOM 397 OG SER A 30 -1.857 5.286 2.992 1.00 0.00 O ATOM 0 H SER A 30 -1.490 4.986 4.959 1.00 0.00 H new ATOM 0 HA SER A 30 1.308 4.932 3.837 1.00 0.00 H new ATOM 0 HB2 SER A 30 -0.342 6.456 2.200 1.00 0.00 H new ATOM 0 HB3 SER A 30 -0.129 4.728 1.996 1.00 0.00 H new ATOM 0 HG SER A 30 -2.409 5.765 2.339 1.00 0.00 H new ATOM 403 N THR A 31 1.030 7.023 5.719 1.00 0.00 N ATOM 404 CA THR A 31 1.381 8.387 6.223 1.00 0.00 C ATOM 405 C THR A 31 2.882 8.673 5.992 1.00 0.00 C ATOM 406 O THR A 31 3.467 9.546 6.618 1.00 0.00 O ATOM 407 CB THR A 31 1.037 8.365 7.718 1.00 0.00 C ATOM 408 OG1 THR A 31 0.807 9.694 8.166 1.00 0.00 O ATOM 409 CG2 THR A 31 2.188 7.736 8.518 1.00 0.00 C ATOM 0 H THR A 31 1.077 6.277 6.413 1.00 0.00 H new ATOM 0 HA THR A 31 0.836 9.175 5.704 1.00 0.00 H new ATOM 0 HB THR A 31 0.139 7.767 7.871 1.00 0.00 H new ATOM 0 HG1 THR A 31 0.585 9.684 9.121 1.00 0.00 H new ATOM 0 HG21 THR A 31 1.932 7.726 9.577 1.00 0.00 H new ATOM 0 HG22 THR A 31 2.354 6.715 8.175 1.00 0.00 H new ATOM 0 HG23 THR A 31 3.096 8.320 8.370 1.00 0.00 H new ATOM 417 N ASN A 32 3.517 7.942 5.103 1.00 0.00 N ATOM 418 CA ASN A 32 4.961 8.167 4.838 1.00 0.00 C ATOM 419 C ASN A 32 5.114 9.193 3.718 1.00 0.00 C ATOM 420 O ASN A 32 4.173 9.517 3.030 1.00 0.00 O ATOM 421 CB ASN A 32 5.525 6.800 4.406 1.00 0.00 C ATOM 422 CG ASN A 32 4.964 5.684 5.296 1.00 0.00 C ATOM 423 OD1 ASN A 32 4.338 4.766 4.810 1.00 0.00 O ATOM 424 ND2 ASN A 32 5.151 5.727 6.586 1.00 0.00 N ATOM 0 H ASN A 32 3.088 7.198 4.552 1.00 0.00 H new ATOM 0 HA ASN A 32 5.489 8.550 5.711 1.00 0.00 H new ATOM 0 HB2 ASN A 32 5.269 6.607 3.364 1.00 0.00 H new ATOM 0 HB3 ASN A 32 6.613 6.812 4.469 1.00 0.00 H new ATOM 0 HD21 ASN A 32 4.771 4.991 7.181 1.00 0.00 H new ATOM 0 HD22 ASN A 32 5.677 6.497 7.000 1.00 0.00 H new ATOM 431 N TRP A 33 6.298 9.695 3.537 1.00 0.00 N ATOM 432 CA TRP A 33 6.534 10.709 2.465 1.00 0.00 C ATOM 433 C TRP A 33 7.703 10.260 1.589 1.00 0.00 C ATOM 434 O TRP A 33 7.532 9.982 0.418 1.00 0.00 O ATOM 435 CB TRP A 33 6.850 12.056 3.165 1.00 0.00 C ATOM 436 CG TRP A 33 7.477 11.854 4.522 1.00 0.00 C ATOM 437 CD1 TRP A 33 6.840 11.345 5.605 1.00 0.00 C ATOM 438 CD2 TRP A 33 8.839 12.142 4.952 1.00 0.00 C ATOM 439 NE1 TRP A 33 7.719 11.321 6.678 1.00 0.00 N ATOM 440 CE2 TRP A 33 8.966 11.799 6.328 1.00 0.00 C ATOM 441 CE3 TRP A 33 9.963 12.672 4.308 1.00 0.00 C ATOM 442 CZ2 TRP A 33 10.171 11.965 7.010 1.00 0.00 C ATOM 443 CZ3 TRP A 33 11.171 12.836 4.999 1.00 0.00 C ATOM 444 CH2 TRP A 33 11.270 12.484 6.344 1.00 0.00 C ATOM 0 H TRP A 33 7.122 9.449 4.086 1.00 0.00 H new ATOM 0 HA TRP A 33 5.660 10.821 1.823 1.00 0.00 H new ATOM 0 HB2 TRP A 33 7.523 12.641 2.538 1.00 0.00 H new ATOM 0 HB3 TRP A 33 5.932 12.633 3.272 1.00 0.00 H new ATOM 0 HD1 TRP A 33 5.813 11.012 5.629 1.00 0.00 H new ATOM 0 HE1 TRP A 33 7.474 10.991 7.611 1.00 0.00 H new ATOM 0 HE3 TRP A 33 9.899 12.957 3.268 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 10.247 11.691 8.052 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 12.032 13.238 4.486 1.00 0.00 H new ATOM 0 HH2 TRP A 33 12.205 12.616 6.868 1.00 0.00 H new ATOM 455 N ILE A 34 8.880 10.176 2.149 1.00 0.00 N ATOM 456 CA ILE A 34 10.069 9.730 1.354 1.00 0.00 C ATOM 457 C ILE A 34 10.742 8.510 2.018 1.00 0.00 C ATOM 458 O ILE A 34 11.630 7.894 1.458 1.00 0.00 O ATOM 459 CB ILE A 34 11.022 10.934 1.337 1.00 0.00 C ATOM 460 CG1 ILE A 34 10.269 12.191 0.887 1.00 0.00 C ATOM 461 CG2 ILE A 34 12.167 10.670 0.351 1.00 0.00 C ATOM 462 CD1 ILE A 34 11.153 13.417 1.106 1.00 0.00 C ATOM 0 H ILE A 34 9.073 10.397 3.126 1.00 0.00 H new ATOM 0 HA ILE A 34 9.790 9.421 0.347 1.00 0.00 H new ATOM 0 HB ILE A 34 11.419 11.082 2.341 1.00 0.00 H new ATOM 0 HG12 ILE A 34 9.997 12.108 -0.165 1.00 0.00 H new ATOM 0 HG13 ILE A 34 9.341 12.293 1.449 1.00 0.00 H new ATOM 0 HG21 ILE A 34 12.842 11.525 0.340 1.00 0.00 H new ATOM 0 HG22 ILE A 34 12.715 9.779 0.659 1.00 0.00 H new ATOM 0 HG23 ILE A 34 11.759 10.517 -0.648 1.00 0.00 H new ATOM 0 HD11 ILE A 34 10.619 14.312 0.787 1.00 0.00 H new ATOM 0 HD12 ILE A 34 11.403 13.501 2.164 1.00 0.00 H new ATOM 0 HD13 ILE A 34 12.069 13.314 0.524 1.00 0.00 H new ATOM 474 N LEU A 35 10.317 8.156 3.209 1.00 0.00 N ATOM 475 CA LEU A 35 10.914 6.977 3.912 1.00 0.00 C ATOM 476 C LEU A 35 10.714 5.701 3.081 1.00 0.00 C ATOM 477 O LEU A 35 9.850 5.649 2.223 1.00 0.00 O ATOM 478 CB LEU A 35 10.153 6.867 5.241 1.00 0.00 C ATOM 479 CG LEU A 35 10.963 7.521 6.363 1.00 0.00 C ATOM 480 CD1 LEU A 35 11.096 9.020 6.101 1.00 0.00 C ATOM 481 CD2 LEU A 35 10.243 7.306 7.692 1.00 0.00 C ATOM 0 H LEU A 35 9.579 8.636 3.725 1.00 0.00 H new ATOM 0 HA LEU A 35 11.987 7.097 4.064 1.00 0.00 H new ATOM 0 HB2 LEU A 35 9.180 7.351 5.154 1.00 0.00 H new ATOM 0 HB3 LEU A 35 9.968 5.819 5.478 1.00 0.00 H new ATOM 0 HG LEU A 35 11.956 7.072 6.400 1.00 0.00 H new ATOM 0 HD11 LEU A 35 11.673 9.480 6.903 1.00 0.00 H new ATOM 0 HD12 LEU A 35 11.605 9.179 5.150 1.00 0.00 H new ATOM 0 HD13 LEU A 35 10.105 9.472 6.063 1.00 0.00 H new ATOM 0 HD21 LEU A 35 10.816 7.770 8.495 1.00 0.00 H new ATOM 0 HD22 LEU A 35 9.252 7.757 7.646 1.00 0.00 H new ATOM 0 HD23 LEU A 35 10.147 6.238 7.885 1.00 0.00 H new ATOM 493 N PRO A 36 11.515 4.701 3.376 1.00 0.00 N ATOM 494 CA PRO A 36 11.416 3.405 2.655 1.00 0.00 C ATOM 495 C PRO A 36 10.091 2.708 2.983 1.00 0.00 C ATOM 496 O PRO A 36 9.862 2.282 4.102 1.00 0.00 O ATOM 497 CB PRO A 36 12.618 2.610 3.171 1.00 0.00 C ATOM 498 CG PRO A 36 12.929 3.216 4.504 1.00 0.00 C ATOM 499 CD PRO A 36 12.574 4.676 4.399 1.00 0.00 C ATOM 0 HA PRO A 36 11.429 3.512 1.570 1.00 0.00 H new ATOM 0 HB2 PRO A 36 12.382 1.550 3.263 1.00 0.00 H new ATOM 0 HB3 PRO A 36 13.467 2.690 2.492 1.00 0.00 H new ATOM 0 HG2 PRO A 36 12.355 2.732 5.294 1.00 0.00 H new ATOM 0 HG3 PRO A 36 13.983 3.089 4.752 1.00 0.00 H new ATOM 0 HD2 PRO A 36 12.221 5.073 5.351 1.00 0.00 H new ATOM 0 HD3 PRO A 36 13.433 5.277 4.102 1.00 0.00 H new ATOM 507 N GLY A 37 9.217 2.601 2.021 1.00 0.00 N ATOM 508 CA GLY A 37 7.900 1.944 2.264 1.00 0.00 C ATOM 509 C GLY A 37 7.078 1.984 0.978 1.00 0.00 C ATOM 510 O GLY A 37 7.290 1.199 0.076 1.00 0.00 O ATOM 0 H GLY A 37 9.359 2.942 1.070 1.00 0.00 H new ATOM 0 HA2 GLY A 37 8.048 0.913 2.584 1.00 0.00 H new ATOM 0 HA3 GLY A 37 7.368 2.454 3.067 1.00 0.00 H new ATOM 514 N CYS A 38 6.148 2.900 0.875 1.00 0.00 N ATOM 515 CA CYS A 38 5.323 2.985 -0.375 1.00 0.00 C ATOM 516 C CYS A 38 6.197 3.438 -1.558 1.00 0.00 C ATOM 517 O CYS A 38 5.914 3.130 -2.700 1.00 0.00 O ATOM 518 CB CYS A 38 4.222 4.010 -0.075 1.00 0.00 C ATOM 519 SG CYS A 38 3.412 3.593 1.497 1.00 0.00 S ATOM 0 H CYS A 38 5.923 3.588 1.594 1.00 0.00 H new ATOM 0 HA CYS A 38 4.897 2.021 -0.652 1.00 0.00 H new ATOM 0 HB2 CYS A 38 4.649 5.012 -0.021 1.00 0.00 H new ATOM 0 HB3 CYS A 38 3.489 4.018 -0.882 1.00 0.00 H new ATOM 524 N SER A 39 7.271 4.143 -1.290 1.00 0.00 N ATOM 525 CA SER A 39 8.172 4.589 -2.393 1.00 0.00 C ATOM 526 C SER A 39 9.313 3.574 -2.551 1.00 0.00 C ATOM 527 O SER A 39 10.163 3.451 -1.686 1.00 0.00 O ATOM 528 CB SER A 39 8.714 5.952 -1.955 1.00 0.00 C ATOM 529 OG SER A 39 8.764 6.820 -3.076 1.00 0.00 O ATOM 0 H SER A 39 7.560 4.427 -0.354 1.00 0.00 H new ATOM 0 HA SER A 39 7.659 4.661 -3.352 1.00 0.00 H new ATOM 0 HB2 SER A 39 8.077 6.377 -1.180 1.00 0.00 H new ATOM 0 HB3 SER A 39 9.709 5.839 -1.524 1.00 0.00 H new ATOM 0 HG SER A 39 9.109 7.694 -2.798 1.00 0.00 H new ATOM 535 N THR A 40 9.329 2.832 -3.628 1.00 0.00 N ATOM 536 CA THR A 40 10.409 1.817 -3.816 1.00 0.00 C ATOM 537 C THR A 40 10.839 1.743 -5.299 1.00 0.00 C ATOM 538 O THR A 40 11.276 0.714 -5.783 1.00 0.00 O ATOM 539 CB THR A 40 9.774 0.498 -3.333 1.00 0.00 C ATOM 540 OG1 THR A 40 10.779 -0.500 -3.190 1.00 0.00 O ATOM 541 CG2 THR A 40 8.710 0.015 -4.331 1.00 0.00 C ATOM 0 H THR A 40 8.644 2.884 -4.382 1.00 0.00 H new ATOM 0 HA THR A 40 11.318 2.055 -3.264 1.00 0.00 H new ATOM 0 HB THR A 40 9.298 0.677 -2.369 1.00 0.00 H new ATOM 0 HG1 THR A 40 11.289 -0.572 -4.024 1.00 0.00 H new ATOM 0 HG21 THR A 40 8.273 -0.917 -3.974 1.00 0.00 H new ATOM 0 HG22 THR A 40 7.929 0.770 -4.424 1.00 0.00 H new ATOM 0 HG23 THR A 40 9.172 -0.151 -5.304 1.00 0.00 H new ATOM 549 N SER A 41 10.718 2.824 -6.025 1.00 0.00 N ATOM 550 CA SER A 41 11.114 2.801 -7.469 1.00 0.00 C ATOM 551 C SER A 41 12.314 3.723 -7.749 1.00 0.00 C ATOM 552 O SER A 41 12.893 3.668 -8.814 1.00 0.00 O ATOM 553 CB SER A 41 9.877 3.293 -8.226 1.00 0.00 C ATOM 554 OG SER A 41 8.783 2.432 -7.945 1.00 0.00 O ATOM 0 H SER A 41 10.364 3.718 -5.685 1.00 0.00 H new ATOM 0 HA SER A 41 11.426 1.803 -7.776 1.00 0.00 H new ATOM 0 HB2 SER A 41 9.637 4.314 -7.929 1.00 0.00 H new ATOM 0 HB3 SER A 41 10.075 3.311 -9.298 1.00 0.00 H new ATOM 0 HG SER A 41 7.989 2.745 -8.426 1.00 0.00 H new ATOM 560 N SER A 42 12.692 4.565 -6.815 1.00 0.00 N ATOM 561 CA SER A 42 13.855 5.486 -7.047 1.00 0.00 C ATOM 562 C SER A 42 15.148 4.676 -7.263 1.00 0.00 C ATOM 563 O SER A 42 15.519 3.857 -6.444 1.00 0.00 O ATOM 564 CB SER A 42 13.966 6.341 -5.773 1.00 0.00 C ATOM 565 OG SER A 42 13.397 5.646 -4.660 1.00 0.00 O ATOM 0 H SER A 42 12.246 4.655 -5.902 1.00 0.00 H new ATOM 0 HA SER A 42 13.711 6.101 -7.935 1.00 0.00 H new ATOM 0 HB2 SER A 42 15.012 6.571 -5.571 1.00 0.00 H new ATOM 0 HB3 SER A 42 13.453 7.292 -5.918 1.00 0.00 H new ATOM 0 HG SER A 42 13.775 4.743 -4.610 1.00 0.00 H new ATOM 571 N PHE A 43 15.831 4.901 -8.359 1.00 0.00 N ATOM 572 CA PHE A 43 17.094 4.144 -8.631 1.00 0.00 C ATOM 573 C PHE A 43 18.244 5.104 -8.983 1.00 0.00 C ATOM 574 O PHE A 43 19.000 4.868 -9.905 1.00 0.00 O ATOM 575 CB PHE A 43 16.767 3.213 -9.816 1.00 0.00 C ATOM 576 CG PHE A 43 16.284 4.008 -11.013 1.00 0.00 C ATOM 577 CD1 PHE A 43 14.929 4.340 -11.137 1.00 0.00 C ATOM 578 CD2 PHE A 43 17.192 4.412 -11.997 1.00 0.00 C ATOM 579 CE1 PHE A 43 14.482 5.065 -12.247 1.00 0.00 C ATOM 580 CE2 PHE A 43 16.746 5.139 -13.109 1.00 0.00 C ATOM 581 CZ PHE A 43 15.393 5.470 -13.230 1.00 0.00 C ATOM 0 H PHE A 43 15.569 5.576 -9.077 1.00 0.00 H new ATOM 0 HA PHE A 43 17.424 3.581 -7.758 1.00 0.00 H new ATOM 0 HB2 PHE A 43 17.653 2.640 -10.089 1.00 0.00 H new ATOM 0 HB3 PHE A 43 16.003 2.495 -9.519 1.00 0.00 H new ATOM 0 HD1 PHE A 43 14.228 4.036 -10.374 1.00 0.00 H new ATOM 0 HD2 PHE A 43 18.238 4.163 -11.900 1.00 0.00 H new ATOM 0 HE1 PHE A 43 13.435 5.312 -12.345 1.00 0.00 H new ATOM 0 HE2 PHE A 43 17.447 5.443 -13.872 1.00 0.00 H new ATOM 0 HZ PHE A 43 15.050 6.038 -14.082 1.00 0.00 H new ATOM 591 N PHE A 44 18.395 6.176 -8.248 1.00 0.00 N ATOM 592 CA PHE A 44 19.509 7.131 -8.548 1.00 0.00 C ATOM 593 C PHE A 44 20.313 7.458 -7.276 1.00 0.00 C ATOM 594 O PHE A 44 20.109 6.866 -6.232 1.00 0.00 O ATOM 595 CB PHE A 44 18.832 8.383 -9.128 1.00 0.00 C ATOM 596 CG PHE A 44 17.946 9.036 -8.089 1.00 0.00 C ATOM 597 CD1 PHE A 44 16.640 8.580 -7.894 1.00 0.00 C ATOM 598 CD2 PHE A 44 18.438 10.101 -7.330 1.00 0.00 C ATOM 599 CE1 PHE A 44 15.823 9.190 -6.932 1.00 0.00 C ATOM 600 CE2 PHE A 44 17.627 10.712 -6.370 1.00 0.00 C ATOM 601 CZ PHE A 44 16.316 10.256 -6.170 1.00 0.00 C ATOM 0 H PHE A 44 17.801 6.432 -7.459 1.00 0.00 H new ATOM 0 HA PHE A 44 20.227 6.709 -9.251 1.00 0.00 H new ATOM 0 HB2 PHE A 44 19.590 9.090 -9.465 1.00 0.00 H new ATOM 0 HB3 PHE A 44 18.239 8.111 -10.001 1.00 0.00 H new ATOM 0 HD1 PHE A 44 16.260 7.759 -8.484 1.00 0.00 H new ATOM 0 HD2 PHE A 44 19.447 10.453 -7.486 1.00 0.00 H new ATOM 0 HE1 PHE A 44 14.814 8.838 -6.779 1.00 0.00 H new ATOM 0 HE2 PHE A 44 18.009 11.534 -5.783 1.00 0.00 H new ATOM 0 HZ PHE A 44 15.687 10.727 -5.429 1.00 0.00 H new ATOM 611 N LYS A 45 21.231 8.394 -7.359 1.00 0.00 N ATOM 612 CA LYS A 45 22.054 8.754 -6.164 1.00 0.00 C ATOM 613 C LYS A 45 21.959 10.268 -5.888 1.00 0.00 C ATOM 614 O LYS A 45 20.928 10.873 -6.097 1.00 0.00 O ATOM 615 CB LYS A 45 23.485 8.338 -6.538 1.00 0.00 C ATOM 616 CG LYS A 45 24.251 7.929 -5.270 1.00 0.00 C ATOM 617 CD LYS A 45 24.718 6.475 -5.395 1.00 0.00 C ATOM 618 CE LYS A 45 23.594 5.526 -4.963 1.00 0.00 C ATOM 619 NZ LYS A 45 23.692 5.441 -3.475 1.00 0.00 N ATOM 0 H LYS A 45 21.444 8.923 -8.205 1.00 0.00 H new ATOM 0 HA LYS A 45 21.717 8.258 -5.253 1.00 0.00 H new ATOM 0 HB2 LYS A 45 23.460 7.508 -7.244 1.00 0.00 H new ATOM 0 HB3 LYS A 45 23.997 9.163 -7.034 1.00 0.00 H new ATOM 0 HG2 LYS A 45 25.109 8.585 -5.124 1.00 0.00 H new ATOM 0 HG3 LYS A 45 23.611 8.042 -4.395 1.00 0.00 H new ATOM 0 HD2 LYS A 45 25.008 6.264 -6.424 1.00 0.00 H new ATOM 0 HD3 LYS A 45 25.600 6.313 -4.776 1.00 0.00 H new ATOM 0 HE2 LYS A 45 22.620 5.906 -5.271 1.00 0.00 H new ATOM 0 HE3 LYS A 45 23.712 4.544 -5.421 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 22.760 5.203 -3.079 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 24.378 4.704 -3.214 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 24.006 6.357 -3.095 1.00 0.00 H new ATOM 633 N ILE A 46 23.019 10.874 -5.418 1.00 0.00 N ATOM 634 CA ILE A 46 22.991 12.337 -5.121 1.00 0.00 C ATOM 635 C ILE A 46 23.262 13.144 -6.400 1.00 0.00 C ATOM 636 O ILE A 46 24.359 13.051 -6.926 1.00 0.00 O ATOM 637 CB ILE A 46 24.105 12.546 -4.078 1.00 0.00 C ATOM 638 CG1 ILE A 46 23.815 11.701 -2.834 1.00 0.00 C ATOM 639 CG2 ILE A 46 24.170 14.020 -3.679 1.00 0.00 C ATOM 640 CD1 ILE A 46 25.112 11.050 -2.345 1.00 0.00 C ATOM 641 OXT ILE A 46 22.362 13.842 -6.834 1.00 0.00 O ATOM 0 H ILE A 46 23.909 10.414 -5.226 1.00 0.00 H new ATOM 0 HA ILE A 46 22.024 12.673 -4.748 1.00 0.00 H new ATOM 0 HB ILE A 46 25.058 12.243 -4.512 1.00 0.00 H new ATOM 0 HG12 ILE A 46 23.390 12.326 -2.048 1.00 0.00 H new ATOM 0 HG13 ILE A 46 23.076 10.934 -3.066 1.00 0.00 H new ATOM 0 HG21 ILE A 46 24.959 14.163 -2.941 1.00 0.00 H new ATOM 0 HG22 ILE A 46 24.382 14.626 -4.560 1.00 0.00 H new ATOM 0 HG23 ILE A 46 23.214 14.324 -3.251 1.00 0.00 H new ATOM 0 HD11 ILE A 46 24.906 10.449 -1.460 1.00 0.00 H new ATOM 0 HD12 ILE A 46 25.518 10.412 -3.130 1.00 0.00 H new ATOM 0 HD13 ILE A 46 25.837 11.825 -2.096 1.00 0.00 H new TER 653 ILE A 46