USER MOD reduce.3.24.130724 H: found=0, std=0, add=309, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 309 hydrogens (30 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 NoAdj-H: A 44 DPN H2 : A 44 DPN N : A 43 PHE C :(H bumps) USER MOD NoAdj-H: A 44 DPN H : A 44 DPN N : A 43 PHE C :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 147:sc= 0.0245 (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 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 HIS :FLIP no HE2:sc= -3.73! C(o=-5.1!,f=-3.7!) USER MOD Single : A 20 ASN :FLIP amide:sc= -1.44 F(o=-2.1,f=-1.4) USER MOD Single : A 24 SER OG : rot 180:sc=0.000973 USER MOD Single : A 29 HYP OD1 : rot -54:sc= 0.48 USER MOD Single : A 30 SER OG : rot 31:sc= -2.79! USER MOD Single : A 31 THR OG1 : rot 180:sc= -0.104 USER MOD Single : A 32 ASN : amide:sc=-0.00193 X(o=-0.0019,f=-0.0019) USER MOD Single : A 39 SER OG : rot 180:sc= 0.176 USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= 0.015 USER MOD Single : A 45 LYS NZ :NH3+ -120:sc= -0.0594 (180deg=-0.561) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 13.503 -1.613 0.328 1.00 0.00 N ATOM 2 CA GLY A 1 13.414 -0.543 1.368 1.00 0.00 C ATOM 3 C GLY A 1 13.940 -1.088 2.698 1.00 0.00 C ATOM 4 O GLY A 1 13.661 -2.223 3.041 1.00 0.00 O ATOM 0 H1 GLY A 1 12.716 -1.511 -0.344 1.00 0.00 H new ATOM 0 H2 GLY A 1 14.406 -1.528 -0.181 1.00 0.00 H new ATOM 0 H3 GLY A 1 13.450 -2.546 0.784 1.00 0.00 H new ATOM 0 HA2 GLY A 1 13.995 0.327 1.062 1.00 0.00 H new ATOM 0 HA3 GLY A 1 12.381 -0.213 1.480 1.00 0.00 H new HETATM 10 N HYP A 2 14.681 -0.272 3.412 1.00 0.00 N HETATM 11 CA HYP A 2 15.237 -0.706 4.718 1.00 0.00 C HETATM 12 C HYP A 2 14.137 -0.696 5.796 1.00 0.00 C HETATM 13 O HYP A 2 14.222 -0.004 6.796 1.00 0.00 O HETATM 14 CB HYP A 2 16.328 0.330 4.998 1.00 0.00 C HETATM 15 CG HYP A 2 15.939 1.556 4.234 1.00 0.00 C HETATM 16 CD HYP A 2 15.065 1.108 3.081 1.00 0.00 C HETATM 17 OD1 HYP A 2 17.094 2.260 3.759 1.00 0.00 O HETATM 0 HD23 HYP A 2 15.605 1.152 2.135 1.00 0.00 H new HETATM 0 HD22 HYP A 2 14.189 1.748 2.977 1.00 0.00 H new HETATM 0 HG HYP A 2 15.397 2.248 4.879 1.00 0.00 H new HETATM 0 HD1 HYP A 2 16.811 3.056 3.262 1.00 0.00 H new HETATM 0 HB3 HYP A 2 16.400 0.542 6.065 1.00 0.00 H new HETATM 0 HB2 HYP A 2 17.304 -0.035 4.679 1.00 0.00 H new HETATM 0 HA HYP A 2 15.629 -1.723 4.715 1.00 0.00 H new ATOM 25 N SER A 3 13.107 -1.469 5.602 1.00 0.00 N ATOM 26 CA SER A 3 11.996 -1.524 6.598 1.00 0.00 C ATOM 27 C SER A 3 11.356 -2.913 6.570 1.00 0.00 C ATOM 28 O SER A 3 11.587 -3.695 5.661 1.00 0.00 O ATOM 29 CB SER A 3 10.994 -0.452 6.156 1.00 0.00 C ATOM 30 OG SER A 3 10.955 -0.393 4.729 1.00 0.00 O ATOM 0 H SER A 3 12.984 -2.072 4.789 1.00 0.00 H new ATOM 0 HA SER A 3 12.339 -1.344 7.617 1.00 0.00 H new ATOM 0 HB2 SER A 3 10.003 -0.682 6.548 1.00 0.00 H new ATOM 0 HB3 SER A 3 11.280 0.518 6.563 1.00 0.00 H new ATOM 0 HG SER A 3 10.313 0.292 4.447 1.00 0.00 H new ATOM 36 N PHE A 4 10.543 -3.236 7.543 1.00 0.00 N ATOM 37 CA PHE A 4 9.890 -4.589 7.552 1.00 0.00 C ATOM 38 C PHE A 4 8.539 -4.553 6.818 1.00 0.00 C ATOM 39 O PHE A 4 7.625 -5.270 7.160 1.00 0.00 O ATOM 40 CB PHE A 4 9.698 -4.968 9.036 1.00 0.00 C ATOM 41 CG PHE A 4 9.025 -3.838 9.800 1.00 0.00 C ATOM 42 CD1 PHE A 4 7.655 -3.581 9.628 1.00 0.00 C ATOM 43 CD2 PHE A 4 9.777 -3.041 10.672 1.00 0.00 C ATOM 44 CE1 PHE A 4 7.044 -2.538 10.333 1.00 0.00 C ATOM 45 CE2 PHE A 4 9.165 -1.999 11.375 1.00 0.00 C ATOM 46 CZ PHE A 4 7.800 -1.742 11.202 1.00 0.00 C ATOM 0 H PHE A 4 10.302 -2.630 8.327 1.00 0.00 H new ATOM 0 HA PHE A 4 10.506 -5.324 7.034 1.00 0.00 H new ATOM 0 HB2 PHE A 4 9.094 -5.873 9.110 1.00 0.00 H new ATOM 0 HB3 PHE A 4 10.665 -5.192 9.487 1.00 0.00 H new ATOM 0 HD1 PHE A 4 7.073 -4.189 8.951 1.00 0.00 H new ATOM 0 HD2 PHE A 4 10.832 -3.232 10.802 1.00 0.00 H new ATOM 0 HE1 PHE A 4 5.989 -2.347 10.207 1.00 0.00 H new ATOM 0 HE2 PHE A 4 9.746 -1.391 12.053 1.00 0.00 H new ATOM 0 HZ PHE A 4 7.330 -0.931 11.738 1.00 0.00 H new ATOM 56 N CYS A 5 8.409 -3.730 5.811 1.00 0.00 N ATOM 57 CA CYS A 5 7.113 -3.662 5.067 1.00 0.00 C ATOM 58 C CYS A 5 7.349 -3.909 3.574 1.00 0.00 C ATOM 59 O CYS A 5 8.455 -3.770 3.079 1.00 0.00 O ATOM 60 CB CYS A 5 6.597 -2.230 5.294 1.00 0.00 C ATOM 61 SG CYS A 5 7.311 -1.114 4.051 1.00 0.00 S ATOM 0 H CYS A 5 9.139 -3.104 5.471 1.00 0.00 H new ATOM 0 HA CYS A 5 6.402 -4.413 5.410 1.00 0.00 H new ATOM 0 HB2 CYS A 5 5.509 -2.211 5.230 1.00 0.00 H new ATOM 0 HB3 CYS A 5 6.864 -1.892 6.295 1.00 0.00 H new ATOM 66 N LYS A 6 6.323 -4.248 2.846 1.00 0.00 N ATOM 67 CA LYS A 6 6.484 -4.468 1.386 1.00 0.00 C ATOM 68 C LYS A 6 6.246 -3.138 0.662 1.00 0.00 C ATOM 69 O LYS A 6 5.293 -2.433 0.949 1.00 0.00 O ATOM 70 CB LYS A 6 5.422 -5.508 1.013 1.00 0.00 C ATOM 71 CG LYS A 6 5.987 -6.922 1.209 1.00 0.00 C ATOM 72 CD LYS A 6 5.837 -7.340 2.677 1.00 0.00 C ATOM 73 CE LYS A 6 5.431 -8.820 2.763 1.00 0.00 C ATOM 74 NZ LYS A 6 6.544 -9.502 3.485 1.00 0.00 N ATOM 0 H LYS A 6 5.377 -4.382 3.202 1.00 0.00 H new ATOM 0 HA LYS A 6 7.478 -4.818 1.108 1.00 0.00 H new ATOM 0 HB2 LYS A 6 4.534 -5.372 1.631 1.00 0.00 H new ATOM 0 HB3 LYS A 6 5.113 -5.370 -0.023 1.00 0.00 H new ATOM 0 HG2 LYS A 6 5.461 -7.627 0.565 1.00 0.00 H new ATOM 0 HG3 LYS A 6 7.037 -6.948 0.919 1.00 0.00 H new ATOM 0 HD2 LYS A 6 6.776 -7.181 3.207 1.00 0.00 H new ATOM 0 HD3 LYS A 6 5.086 -6.719 3.166 1.00 0.00 H new ATOM 0 HE2 LYS A 6 4.488 -8.937 3.297 1.00 0.00 H new ATOM 0 HE3 LYS A 6 5.290 -9.246 1.770 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 6.329 -10.515 3.577 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 7.429 -9.383 2.951 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 6.652 -9.084 4.431 1.00 0.00 H new ATOM 88 N ALA A 7 7.117 -2.781 -0.240 1.00 0.00 N ATOM 89 CA ALA A 7 6.973 -1.491 -0.969 1.00 0.00 C ATOM 90 C ALA A 7 5.803 -1.538 -1.942 1.00 0.00 C ATOM 91 O ALA A 7 5.086 -2.522 -2.032 1.00 0.00 O ATOM 92 CB ALA A 7 8.295 -1.312 -1.725 1.00 0.00 C ATOM 0 H ALA A 7 7.931 -3.335 -0.506 1.00 0.00 H new ATOM 0 HA ALA A 7 6.771 -0.664 -0.288 1.00 0.00 H new ATOM 0 HB1 ALA A 7 8.268 -0.380 -2.289 1.00 0.00 H new ATOM 0 HB2 ALA A 7 9.120 -1.282 -1.013 1.00 0.00 H new ATOM 0 HB3 ALA A 7 8.438 -2.147 -2.411 1.00 0.00 H new ATOM 98 N ASP A 8 5.610 -0.468 -2.660 1.00 0.00 N ATOM 99 CA ASP A 8 4.486 -0.394 -3.641 1.00 0.00 C ATOM 100 C ASP A 8 4.743 -1.341 -4.810 1.00 0.00 C ATOM 101 O ASP A 8 5.817 -1.894 -4.943 1.00 0.00 O ATOM 102 CB ASP A 8 4.449 1.057 -4.120 1.00 0.00 C ATOM 103 CG ASP A 8 3.978 1.952 -2.974 1.00 0.00 C ATOM 104 OD1 ASP A 8 2.778 2.131 -2.844 1.00 0.00 O ATOM 105 OD2 ASP A 8 4.824 2.433 -2.237 1.00 0.00 O ATOM 0 H ASP A 8 6.189 0.370 -2.610 1.00 0.00 H new ATOM 0 HA ASP A 8 3.537 -0.690 -3.194 1.00 0.00 H new ATOM 0 HB2 ASP A 8 5.438 1.367 -4.456 1.00 0.00 H new ATOM 0 HB3 ASP A 8 3.777 1.154 -4.973 1.00 0.00 H new ATOM 110 N GLU A 9 3.745 -1.557 -5.634 1.00 0.00 N ATOM 111 CA GLU A 9 3.870 -2.493 -6.802 1.00 0.00 C ATOM 112 C GLU A 9 3.898 -3.949 -6.318 1.00 0.00 C ATOM 113 O GLU A 9 3.292 -4.815 -6.910 1.00 0.00 O ATOM 114 CB GLU A 9 5.180 -2.129 -7.516 1.00 0.00 C ATOM 115 CG GLU A 9 5.018 -2.329 -9.024 1.00 0.00 C ATOM 116 CD GLU A 9 6.300 -1.901 -9.731 1.00 0.00 C ATOM 117 OE1 GLU A 9 7.325 -2.523 -9.498 1.00 0.00 O ATOM 118 OE2 GLU A 9 6.240 -0.958 -10.492 1.00 0.00 O ATOM 0 H GLU A 9 2.830 -1.116 -5.546 1.00 0.00 H new ATOM 0 HA GLU A 9 3.021 -2.398 -7.479 1.00 0.00 H new ATOM 0 HB2 GLU A 9 5.446 -1.094 -7.303 1.00 0.00 H new ATOM 0 HB3 GLU A 9 5.994 -2.750 -7.142 1.00 0.00 H new ATOM 0 HG2 GLU A 9 4.801 -3.375 -9.242 1.00 0.00 H new ATOM 0 HG3 GLU A 9 4.174 -1.745 -9.391 1.00 0.00 H new ATOM 125 N LYS A 10 4.581 -4.220 -5.235 1.00 0.00 N ATOM 126 CA LYS A 10 4.652 -5.617 -4.701 1.00 0.00 C ATOM 127 C LYS A 10 3.246 -6.213 -4.547 1.00 0.00 C ATOM 128 O LYS A 10 2.491 -5.804 -3.687 1.00 0.00 O ATOM 129 CB LYS A 10 5.336 -5.477 -3.334 1.00 0.00 C ATOM 130 CG LYS A 10 6.772 -4.962 -3.517 1.00 0.00 C ATOM 131 CD LYS A 10 7.623 -6.036 -4.207 1.00 0.00 C ATOM 132 CE LYS A 10 8.974 -6.160 -3.494 1.00 0.00 C ATOM 133 NZ LYS A 10 9.873 -6.820 -4.478 1.00 0.00 N ATOM 0 H LYS A 10 5.098 -3.528 -4.692 1.00 0.00 H new ATOM 0 HA LYS A 10 5.196 -6.286 -5.368 1.00 0.00 H new ATOM 0 HB2 LYS A 10 4.772 -4.789 -2.704 1.00 0.00 H new ATOM 0 HB3 LYS A 10 5.348 -6.440 -2.824 1.00 0.00 H new ATOM 0 HG2 LYS A 10 6.768 -4.049 -4.113 1.00 0.00 H new ATOM 0 HG3 LYS A 10 7.204 -4.709 -2.549 1.00 0.00 H new ATOM 0 HD2 LYS A 10 7.102 -6.993 -4.189 1.00 0.00 H new ATOM 0 HD3 LYS A 10 7.776 -5.775 -5.254 1.00 0.00 H new ATOM 0 HE2 LYS A 10 9.358 -5.182 -3.204 1.00 0.00 H new ATOM 0 HE3 LYS A 10 8.886 -6.751 -2.582 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 10.818 -6.939 -4.060 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 9.487 -7.752 -4.731 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 9.944 -6.232 -5.333 1.00 0.00 H new HETATM 147 N HYP A 11 2.940 -7.158 -5.386 1.00 0.00 N HETATM 148 CA HYP A 11 1.624 -7.806 -5.333 1.00 0.00 C HETATM 149 C HYP A 11 1.588 -8.784 -4.166 1.00 0.00 C HETATM 150 O HYP A 11 2.510 -9.542 -3.946 1.00 0.00 O HETATM 151 CB HYP A 11 1.509 -8.511 -6.673 1.00 0.00 C HETATM 152 CG HYP A 11 2.916 -8.732 -7.139 1.00 0.00 C HETATM 153 CD HYP A 11 3.784 -7.702 -6.449 1.00 0.00 C HETATM 154 OD1 HYP A 11 3.018 -8.610 -8.563 1.00 0.00 O HETATM 0 HD23 HYP A 11 4.100 -6.922 -7.142 1.00 0.00 H new HETATM 0 HD22 HYP A 11 4.689 -8.154 -6.044 1.00 0.00 H new HETATM 0 HG HYP A 11 3.241 -9.742 -6.888 1.00 0.00 H new HETATM 0 HD1 HYP A 11 3.947 -8.757 -8.838 1.00 0.00 H new HETATM 0 HB3 HYP A 11 0.977 -9.457 -6.573 1.00 0.00 H new HETATM 0 HB2 HYP A 11 0.951 -7.905 -7.387 1.00 0.00 H new HETATM 0 HA HYP A 11 0.796 -7.115 -5.175 1.00 0.00 H new ATOM 162 N CYS A 12 0.540 -8.743 -3.411 1.00 0.00 N ATOM 163 CA CYS A 12 0.434 -9.653 -2.229 1.00 0.00 C ATOM 164 C CYS A 12 -1.049 -9.873 -1.870 1.00 0.00 C ATOM 165 O CYS A 12 -1.921 -9.696 -2.705 1.00 0.00 O ATOM 166 CB CYS A 12 1.216 -8.928 -1.129 1.00 0.00 C ATOM 167 SG CYS A 12 0.115 -7.848 -0.189 1.00 0.00 S ATOM 0 H CYS A 12 -0.256 -8.121 -3.553 1.00 0.00 H new ATOM 0 HA CYS A 12 0.838 -10.651 -2.400 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.680 -9.655 -0.463 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.022 -8.342 -1.571 1.00 0.00 H new ATOM 172 N GLU A 13 -1.352 -10.272 -0.654 1.00 0.00 N ATOM 173 CA GLU A 13 -2.784 -10.518 -0.287 1.00 0.00 C ATOM 174 C GLU A 13 -3.366 -9.391 0.582 1.00 0.00 C ATOM 175 O GLU A 13 -4.507 -9.012 0.409 1.00 0.00 O ATOM 176 CB GLU A 13 -2.800 -11.868 0.469 1.00 0.00 C ATOM 177 CG GLU A 13 -1.657 -11.944 1.493 1.00 0.00 C ATOM 178 CD GLU A 13 -0.491 -12.738 0.911 1.00 0.00 C ATOM 179 OE1 GLU A 13 -0.625 -13.938 0.772 1.00 0.00 O ATOM 180 OE2 GLU A 13 0.524 -12.130 0.618 1.00 0.00 O ATOM 0 H GLU A 13 -0.676 -10.436 0.092 1.00 0.00 H new ATOM 0 HA GLU A 13 -3.409 -10.545 -1.179 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -3.756 -11.992 0.977 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -2.709 -12.688 -0.243 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -1.328 -10.940 1.759 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -2.009 -12.417 2.410 1.00 0.00 H new ATOM 187 N TYR A 14 -2.619 -8.854 1.517 1.00 0.00 N ATOM 188 CA TYR A 14 -3.186 -7.767 2.385 1.00 0.00 C ATOM 189 C TYR A 14 -2.249 -6.555 2.439 1.00 0.00 C ATOM 190 O TYR A 14 -1.171 -6.568 1.889 1.00 0.00 O ATOM 191 CB TYR A 14 -3.324 -8.398 3.779 1.00 0.00 C ATOM 192 CG TYR A 14 -4.459 -9.392 3.778 1.00 0.00 C ATOM 193 CD1 TYR A 14 -4.289 -10.643 3.175 1.00 0.00 C ATOM 194 CD2 TYR A 14 -5.688 -9.062 4.369 1.00 0.00 C ATOM 195 CE1 TYR A 14 -5.337 -11.560 3.149 1.00 0.00 C ATOM 196 CE2 TYR A 14 -6.741 -9.984 4.342 1.00 0.00 C ATOM 197 CZ TYR A 14 -6.565 -11.234 3.735 1.00 0.00 C ATOM 198 OH TYR A 14 -7.600 -12.135 3.716 1.00 0.00 O ATOM 0 H TYR A 14 -1.654 -9.115 1.717 1.00 0.00 H new ATOM 0 HA TYR A 14 -4.138 -7.403 1.999 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -2.394 -8.894 4.058 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -3.508 -7.623 4.523 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -3.340 -10.899 2.727 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -5.821 -8.101 4.843 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -5.202 -12.522 2.677 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -7.691 -9.731 4.790 1.00 0.00 H new ATOM 0 HH TYR A 14 -8.379 -11.748 4.168 1.00 0.00 H new ATOM 208 N HIS A 15 -2.650 -5.500 3.106 1.00 0.00 N ATOM 209 CA HIS A 15 -1.757 -4.293 3.192 1.00 0.00 C ATOM 210 C HIS A 15 -0.992 -4.285 4.517 1.00 0.00 C ATOM 211 O HIS A 15 0.044 -3.664 4.618 1.00 0.00 O ATOM 212 CB HIS A 15 -2.629 -3.018 3.078 1.00 0.00 C ATOM 213 CG HIS A 15 -4.067 -3.351 2.800 1.00 0.00 C ATOM 214 ND1 HIS A 15 -4.811 -3.393 1.640 1.00 0.00 N flip ATOM 215 CD2 HIS A 15 -4.938 -3.690 3.822 1.00 0.00 C flip ATOM 216 CE1 HIS A 15 -6.116 -3.758 1.945 1.00 0.00 C flip ATOM 217 NE2 HIS A 15 -6.135 -3.924 3.272 1.00 0.00 N flip ATOM 0 H HIS A 15 -3.544 -5.418 3.590 1.00 0.00 H new ATOM 0 HA HIS A 15 -1.031 -4.322 2.379 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -2.560 -2.446 4.003 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -2.242 -2.383 2.281 1.00 0.00 H new ATOM 0 HD1 HIS A 15 -4.459 -3.188 0.705 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -4.695 -3.754 4.872 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -6.940 -3.881 1.257 1.00 0.00 H new ATOM 225 N ALA A 16 -1.496 -4.961 5.523 1.00 0.00 N ATOM 226 CA ALA A 16 -0.800 -4.996 6.856 1.00 0.00 C ATOM 227 C ALA A 16 0.722 -5.160 6.690 1.00 0.00 C ATOM 228 O ALA A 16 1.498 -4.507 7.363 1.00 0.00 O ATOM 229 CB ALA A 16 -1.391 -6.200 7.596 1.00 0.00 C ATOM 0 H ALA A 16 -2.365 -5.494 5.480 1.00 0.00 H new ATOM 0 HA ALA A 16 -0.950 -4.065 7.403 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -0.928 -6.286 8.579 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -2.466 -6.064 7.712 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -1.200 -7.108 7.024 1.00 0.00 H new ATOM 235 N ASP A 17 1.149 -6.021 5.804 1.00 0.00 N ATOM 236 CA ASP A 17 2.622 -6.221 5.583 1.00 0.00 C ATOM 237 C ASP A 17 3.164 -5.194 4.577 1.00 0.00 C ATOM 238 O ASP A 17 4.334 -4.853 4.587 1.00 0.00 O ATOM 239 CB ASP A 17 2.746 -7.638 5.010 1.00 0.00 C ATOM 240 CG ASP A 17 2.053 -7.698 3.649 1.00 0.00 C ATOM 241 OD1 ASP A 17 0.841 -7.795 3.633 1.00 0.00 O ATOM 242 OD2 ASP A 17 2.746 -7.618 2.647 1.00 0.00 O ATOM 0 H ASP A 17 0.544 -6.598 5.220 1.00 0.00 H new ATOM 0 HA ASP A 17 3.192 -6.093 6.503 1.00 0.00 H new ATOM 0 HB2 ASP A 17 3.797 -7.910 4.908 1.00 0.00 H new ATOM 0 HB3 ASP A 17 2.295 -8.359 5.692 1.00 0.00 H new ATOM 247 N CYS A 18 2.319 -4.705 3.716 1.00 0.00 N ATOM 248 CA CYS A 18 2.760 -3.706 2.698 1.00 0.00 C ATOM 249 C CYS A 18 2.847 -2.311 3.324 1.00 0.00 C ATOM 250 O CYS A 18 2.227 -2.035 4.329 1.00 0.00 O ATOM 251 CB CYS A 18 1.668 -3.744 1.633 1.00 0.00 C ATOM 252 SG CYS A 18 2.171 -2.767 0.195 1.00 0.00 S ATOM 0 H CYS A 18 1.331 -4.955 3.671 1.00 0.00 H new ATOM 0 HA CYS A 18 3.746 -3.930 2.292 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.476 -4.774 1.334 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.737 -3.352 2.041 1.00 0.00 H new ATOM 257 N CYS A 19 3.606 -1.421 2.737 1.00 0.00 N ATOM 258 CA CYS A 19 3.714 -0.043 3.313 1.00 0.00 C ATOM 259 C CYS A 19 2.541 0.842 2.849 1.00 0.00 C ATOM 260 O CYS A 19 2.450 1.999 3.211 1.00 0.00 O ATOM 261 CB CYS A 19 5.056 0.513 2.822 1.00 0.00 C ATOM 262 SG CYS A 19 6.227 0.583 4.209 1.00 0.00 S ATOM 0 H CYS A 19 4.152 -1.585 1.891 1.00 0.00 H new ATOM 0 HA CYS A 19 3.669 -0.061 4.402 1.00 0.00 H new ATOM 0 HB2 CYS A 19 5.454 -0.118 2.027 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.917 1.508 2.399 1.00 0.00 H new ATOM 267 N ASN A 20 1.642 0.312 2.057 1.00 0.00 N ATOM 268 CA ASN A 20 0.482 1.124 1.588 1.00 0.00 C ATOM 269 C ASN A 20 -0.768 0.234 1.522 1.00 0.00 C ATOM 270 O ASN A 20 -1.241 -0.240 2.535 1.00 0.00 O ATOM 271 CB ASN A 20 0.869 1.632 0.196 1.00 0.00 C ATOM 272 CG ASN A 20 2.223 2.326 0.244 1.00 0.00 C ATOM 273 OD1 ASN A 20 3.301 1.610 0.148 1.00 0.00 O flip ATOM 274 ND2 ASN A 20 2.299 3.530 0.377 1.00 0.00 N flip ATOM 0 H ASN A 20 1.663 -0.649 1.716 1.00 0.00 H new ATOM 0 HA ASN A 20 0.255 1.955 2.256 1.00 0.00 H new ATOM 0 HB2 ASN A 20 0.905 0.799 -0.506 1.00 0.00 H new ATOM 0 HB3 ASN A 20 0.111 2.324 -0.170 1.00 0.00 H new ATOM 0 HD21 ASN A 20 1.449 4.089 0.452 1.00 0.00 H new ATOM 0 HD22 ASN A 20 3.212 3.982 0.414 1.00 0.00 H new ATOM 281 N CYS A 21 -1.308 -0.016 0.353 1.00 0.00 N ATOM 282 CA CYS A 21 -2.517 -0.886 0.270 1.00 0.00 C ATOM 283 C CYS A 21 -2.327 -1.954 -0.808 1.00 0.00 C ATOM 284 O CYS A 21 -2.230 -1.654 -1.979 1.00 0.00 O ATOM 285 CB CYS A 21 -3.674 0.045 -0.093 1.00 0.00 C ATOM 286 SG CYS A 21 -5.240 -0.850 0.039 1.00 0.00 S ATOM 0 H CYS A 21 -0.965 0.343 -0.538 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.705 -1.408 1.208 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.681 0.909 0.571 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.545 0.424 -1.107 1.00 0.00 H new ATOM 291 N CYS A 22 -2.313 -3.203 -0.422 1.00 0.00 N ATOM 292 CA CYS A 22 -2.167 -4.292 -1.432 1.00 0.00 C ATOM 293 C CYS A 22 -3.531 -4.499 -2.074 1.00 0.00 C ATOM 294 O CYS A 22 -4.483 -4.831 -1.404 1.00 0.00 O ATOM 295 CB CYS A 22 -1.761 -5.534 -0.639 1.00 0.00 C ATOM 296 SG CYS A 22 -0.447 -6.424 -1.505 1.00 0.00 S ATOM 0 H CYS A 22 -2.396 -3.515 0.546 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.435 -4.072 -2.209 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.420 -5.245 0.355 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.624 -6.186 -0.503 1.00 0.00 H new ATOM 301 N LEU A 23 -3.640 -4.266 -3.347 1.00 0.00 N ATOM 302 CA LEU A 23 -4.969 -4.414 -4.008 1.00 0.00 C ATOM 303 C LEU A 23 -4.960 -5.573 -5.016 1.00 0.00 C ATOM 304 O LEU A 23 -4.074 -6.410 -4.987 1.00 0.00 O ATOM 305 CB LEU A 23 -5.186 -3.064 -4.701 1.00 0.00 C ATOM 306 CG LEU A 23 -6.601 -2.558 -4.407 1.00 0.00 C ATOM 307 CD1 LEU A 23 -6.621 -1.872 -3.037 1.00 0.00 C ATOM 308 CD2 LEU A 23 -7.021 -1.557 -5.486 1.00 0.00 C ATOM 0 H LEU A 23 -2.875 -3.981 -3.959 1.00 0.00 H new ATOM 0 HA LEU A 23 -5.767 -4.652 -3.305 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -4.450 -2.341 -4.350 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -5.042 -3.168 -5.776 1.00 0.00 H new ATOM 0 HG LEU A 23 -7.295 -3.399 -4.404 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -7.627 -1.511 -2.826 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -6.322 -2.585 -2.269 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -5.927 -1.031 -3.041 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -8.028 -1.197 -5.276 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -6.329 -0.715 -5.491 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -7.006 -2.045 -6.461 1.00 0.00 H new ATOM 320 N SER A 24 -5.959 -5.614 -5.884 1.00 0.00 N ATOM 321 CA SER A 24 -6.104 -6.694 -6.928 1.00 0.00 C ATOM 322 C SER A 24 -4.842 -7.553 -7.068 1.00 0.00 C ATOM 323 O SER A 24 -4.858 -8.741 -6.816 1.00 0.00 O ATOM 324 CB SER A 24 -6.388 -5.946 -8.236 1.00 0.00 C ATOM 325 OG SER A 24 -5.632 -4.740 -8.269 1.00 0.00 O ATOM 0 H SER A 24 -6.704 -4.918 -5.910 1.00 0.00 H new ATOM 0 HA SER A 24 -6.898 -7.389 -6.655 1.00 0.00 H new ATOM 0 HB2 SER A 24 -6.129 -6.573 -9.089 1.00 0.00 H new ATOM 0 HB3 SER A 24 -7.452 -5.723 -8.316 1.00 0.00 H new ATOM 0 HG SER A 24 -5.813 -4.263 -9.106 1.00 0.00 H new ATOM 331 N GLY A 25 -3.749 -6.965 -7.458 1.00 0.00 N ATOM 332 CA GLY A 25 -2.490 -7.757 -7.600 1.00 0.00 C ATOM 333 C GLY A 25 -1.279 -6.822 -7.587 1.00 0.00 C ATOM 334 O GLY A 25 -0.434 -6.885 -8.458 1.00 0.00 O ATOM 0 H GLY A 25 -3.668 -5.974 -7.685 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -2.411 -8.479 -6.787 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -2.511 -8.325 -8.530 1.00 0.00 H new ATOM 338 N ILE A 26 -1.186 -5.951 -6.606 1.00 0.00 N ATOM 339 CA ILE A 26 -0.022 -5.011 -6.537 1.00 0.00 C ATOM 340 C ILE A 26 -0.134 -4.099 -5.310 1.00 0.00 C ATOM 341 O ILE A 26 -1.216 -3.705 -4.912 1.00 0.00 O ATOM 342 CB ILE A 26 -0.078 -4.200 -7.853 1.00 0.00 C ATOM 343 CG1 ILE A 26 1.144 -4.531 -8.709 1.00 0.00 C ATOM 344 CG2 ILE A 26 -0.084 -2.693 -7.581 1.00 0.00 C ATOM 345 CD1 ILE A 26 0.820 -4.270 -10.180 1.00 0.00 C ATOM 0 H ILE A 26 -1.866 -5.852 -5.852 1.00 0.00 H new ATOM 0 HA ILE A 26 0.927 -5.537 -6.434 1.00 0.00 H new ATOM 0 HB ILE A 26 -0.998 -4.469 -8.371 1.00 0.00 H new ATOM 0 HG12 ILE A 26 1.994 -3.923 -8.399 1.00 0.00 H new ATOM 0 HG13 ILE A 26 1.429 -5.573 -8.568 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -0.124 -2.153 -8.527 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -0.955 -2.435 -6.979 1.00 0.00 H new ATOM 0 HG23 ILE A 26 0.823 -2.417 -7.043 1.00 0.00 H new ATOM 0 HD11 ILE A 26 1.691 -4.506 -10.792 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -0.018 -4.897 -10.485 1.00 0.00 H new ATOM 0 HD13 ILE A 26 0.556 -3.221 -10.314 1.00 0.00 H new ATOM 357 N CYS A 27 0.981 -3.766 -4.710 1.00 0.00 N ATOM 358 CA CYS A 27 0.960 -2.867 -3.514 1.00 0.00 C ATOM 359 C CYS A 27 0.794 -1.416 -3.979 1.00 0.00 C ATOM 360 O CYS A 27 1.698 -0.836 -4.537 1.00 0.00 O ATOM 361 CB CYS A 27 2.313 -3.053 -2.816 1.00 0.00 C ATOM 362 SG CYS A 27 2.080 -4.076 -1.341 1.00 0.00 S ATOM 0 H CYS A 27 1.908 -4.079 -4.997 1.00 0.00 H new ATOM 0 HA CYS A 27 0.138 -3.101 -2.838 1.00 0.00 H new ATOM 0 HB2 CYS A 27 3.024 -3.526 -3.493 1.00 0.00 H new ATOM 0 HB3 CYS A 27 2.731 -2.085 -2.540 1.00 0.00 H new ATOM 367 N ALA A 28 -0.356 -0.835 -3.772 1.00 0.00 N ATOM 368 CA ALA A 28 -0.573 0.579 -4.224 1.00 0.00 C ATOM 369 C ALA A 28 -0.567 1.558 -3.040 1.00 0.00 C ATOM 370 O ALA A 28 -0.941 1.193 -1.941 1.00 0.00 O ATOM 371 CB ALA A 28 -1.942 0.580 -4.897 1.00 0.00 C ATOM 0 H ALA A 28 -1.155 -1.272 -3.312 1.00 0.00 H new ATOM 0 HA ALA A 28 0.223 0.903 -4.894 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -2.171 1.584 -5.255 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -1.934 -0.112 -5.739 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -2.701 0.269 -4.179 1.00 0.00 H new HETATM 377 N HYP A 29 -0.165 2.776 -3.310 1.00 0.00 N HETATM 378 CA HYP A 29 -0.119 3.812 -2.253 1.00 0.00 C HETATM 379 C HYP A 29 -1.543 4.231 -1.866 1.00 0.00 C HETATM 380 O HYP A 29 -2.436 4.243 -2.698 1.00 0.00 O HETATM 381 CB HYP A 29 0.613 4.968 -2.918 1.00 0.00 C HETATM 382 CG HYP A 29 0.376 4.787 -4.388 1.00 0.00 C HETATM 383 CD HYP A 29 0.285 3.296 -4.607 1.00 0.00 C HETATM 384 OD1 HYP A 29 -0.837 5.443 -4.803 1.00 0.00 O HETATM 0 HD23 HYP A 29 1.248 2.875 -4.894 1.00 0.00 H new HETATM 0 HD22 HYP A 29 -0.419 3.051 -5.402 1.00 0.00 H new HETATM 0 HG HYP A 29 1.179 5.230 -4.977 1.00 0.00 H new HETATM 0 HD1 HYP A 29 -1.583 5.131 -4.249 1.00 0.00 H new HETATM 0 HB3 HYP A 29 0.230 5.928 -2.572 1.00 0.00 H new HETATM 0 HB2 HYP A 29 1.678 4.947 -2.685 1.00 0.00 H new HETATM 0 HA HYP A 29 0.368 3.473 -1.339 1.00 0.00 H new ATOM 392 N SER A 30 -1.776 4.570 -0.625 1.00 0.00 N ATOM 393 CA SER A 30 -3.152 4.980 -0.214 1.00 0.00 C ATOM 394 C SER A 30 -3.117 5.711 1.134 1.00 0.00 C ATOM 395 O SER A 30 -2.480 5.257 2.064 1.00 0.00 O ATOM 396 CB SER A 30 -3.920 3.662 -0.088 1.00 0.00 C ATOM 397 OG SER A 30 -3.238 2.792 0.833 1.00 0.00 O ATOM 0 H SER A 30 -1.078 4.581 0.118 1.00 0.00 H new ATOM 0 HA SER A 30 -3.612 5.665 -0.927 1.00 0.00 H new ATOM 0 HB2 SER A 30 -4.935 3.853 0.260 1.00 0.00 H new ATOM 0 HB3 SER A 30 -4.002 3.183 -1.064 1.00 0.00 H new ATOM 0 HG SER A 30 -2.782 3.329 1.514 1.00 0.00 H new ATOM 403 N THR A 31 -3.800 6.826 1.244 1.00 0.00 N ATOM 404 CA THR A 31 -3.817 7.579 2.538 1.00 0.00 C ATOM 405 C THR A 31 -5.266 7.919 2.927 1.00 0.00 C ATOM 406 O THR A 31 -5.860 7.264 3.760 1.00 0.00 O ATOM 407 CB THR A 31 -3.007 8.851 2.275 1.00 0.00 C ATOM 408 OG1 THR A 31 -3.383 9.387 1.003 1.00 0.00 O ATOM 409 CG2 THR A 31 -1.517 8.514 2.274 1.00 0.00 C ATOM 0 H THR A 31 -4.347 7.247 0.493 1.00 0.00 H new ATOM 0 HA THR A 31 -3.395 7.002 3.361 1.00 0.00 H new ATOM 0 HB THR A 31 -3.206 9.586 3.055 1.00 0.00 H new ATOM 0 HG1 THR A 31 -2.870 10.203 0.827 1.00 0.00 H new ATOM 0 HG21 THR A 31 -0.939 9.419 2.087 1.00 0.00 H new ATOM 0 HG22 THR A 31 -1.237 8.099 3.242 1.00 0.00 H new ATOM 0 HG23 THR A 31 -1.310 7.783 1.492 1.00 0.00 H new ATOM 417 N ASN A 32 -5.841 8.938 2.329 1.00 0.00 N ATOM 418 CA ASN A 32 -7.256 9.307 2.672 1.00 0.00 C ATOM 419 C ASN A 32 -8.084 9.545 1.396 1.00 0.00 C ATOM 420 O ASN A 32 -9.030 8.831 1.127 1.00 0.00 O ATOM 421 CB ASN A 32 -7.145 10.596 3.494 1.00 0.00 C ATOM 422 CG ASN A 32 -6.686 10.262 4.917 1.00 0.00 C ATOM 423 OD1 ASN A 32 -5.524 10.434 5.253 1.00 0.00 O ATOM 424 ND2 ASN A 32 -7.547 9.803 5.780 1.00 0.00 N ATOM 0 H ASN A 32 -5.397 9.526 1.624 1.00 0.00 H new ATOM 0 HA ASN A 32 -7.760 8.513 3.223 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -6.437 11.279 3.024 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -8.108 11.105 3.522 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -7.250 9.589 6.732 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -8.518 9.658 5.504 1.00 0.00 H new ATOM 431 N TRP A 33 -7.728 10.556 0.633 1.00 0.00 N ATOM 432 CA TRP A 33 -8.468 10.916 -0.637 1.00 0.00 C ATOM 433 C TRP A 33 -9.129 9.700 -1.326 1.00 0.00 C ATOM 434 O TRP A 33 -10.304 9.738 -1.667 1.00 0.00 O ATOM 435 CB TRP A 33 -7.428 11.594 -1.565 1.00 0.00 C ATOM 436 CG TRP A 33 -6.268 10.681 -1.882 1.00 0.00 C ATOM 437 CD1 TRP A 33 -5.542 9.990 -0.976 1.00 0.00 C ATOM 438 CD2 TRP A 33 -5.678 10.383 -3.182 1.00 0.00 C ATOM 439 NE1 TRP A 33 -4.564 9.272 -1.634 1.00 0.00 N ATOM 440 CE2 TRP A 33 -4.605 9.481 -2.997 1.00 0.00 C ATOM 441 CE3 TRP A 33 -5.977 10.793 -4.494 1.00 0.00 C ATOM 442 CZ2 TRP A 33 -3.853 9.012 -4.074 1.00 0.00 C ATOM 443 CZ3 TRP A 33 -5.222 10.322 -5.577 1.00 0.00 C ATOM 444 CH2 TRP A 33 -4.163 9.434 -5.367 1.00 0.00 C ATOM 0 H TRP A 33 -6.936 11.165 0.839 1.00 0.00 H new ATOM 0 HA TRP A 33 -9.299 11.582 -0.404 1.00 0.00 H new ATOM 0 HB2 TRP A 33 -7.914 11.897 -2.492 1.00 0.00 H new ATOM 0 HB3 TRP A 33 -7.055 12.501 -1.089 1.00 0.00 H new ATOM 0 HD1 TRP A 33 -5.701 9.998 0.092 1.00 0.00 H new ATOM 0 HE1 TRP A 33 -3.892 8.661 -1.169 1.00 0.00 H new ATOM 0 HE3 TRP A 33 -6.795 11.476 -4.668 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -3.035 8.326 -3.908 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 -5.460 10.647 -6.579 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -3.585 9.075 -6.206 1.00 0.00 H new ATOM 455 N ILE A 34 -8.415 8.626 -1.532 1.00 0.00 N ATOM 456 CA ILE A 34 -9.037 7.434 -2.192 1.00 0.00 C ATOM 457 C ILE A 34 -8.795 6.177 -1.353 1.00 0.00 C ATOM 458 O ILE A 34 -8.659 5.090 -1.879 1.00 0.00 O ATOM 459 CB ILE A 34 -8.341 7.298 -3.546 1.00 0.00 C ATOM 460 CG1 ILE A 34 -6.837 7.067 -3.339 1.00 0.00 C ATOM 461 CG2 ILE A 34 -8.560 8.563 -4.381 1.00 0.00 C ATOM 462 CD1 ILE A 34 -6.185 6.737 -4.683 1.00 0.00 C ATOM 0 H ILE A 34 -7.434 8.519 -1.275 1.00 0.00 H new ATOM 0 HA ILE A 34 -10.115 7.554 -2.300 1.00 0.00 H new ATOM 0 HB ILE A 34 -8.766 6.446 -4.076 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -6.377 7.956 -2.908 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -6.677 6.251 -2.634 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -8.060 8.455 -5.343 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -9.628 8.713 -4.542 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -8.149 9.423 -3.853 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -5.117 6.573 -4.539 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -6.638 5.836 -5.096 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -6.334 7.567 -5.373 1.00 0.00 H new ATOM 474 N LEU A 35 -8.733 6.321 -0.063 1.00 0.00 N ATOM 475 CA LEU A 35 -8.493 5.138 0.815 1.00 0.00 C ATOM 476 C LEU A 35 -9.793 4.329 0.954 1.00 0.00 C ATOM 477 O LEU A 35 -10.737 4.794 1.563 1.00 0.00 O ATOM 478 CB LEU A 35 -8.071 5.736 2.163 1.00 0.00 C ATOM 479 CG LEU A 35 -7.251 4.725 2.972 1.00 0.00 C ATOM 480 CD1 LEU A 35 -8.024 3.417 3.140 1.00 0.00 C ATOM 481 CD2 LEU A 35 -5.930 4.449 2.259 1.00 0.00 C ATOM 0 H LEU A 35 -8.838 7.209 0.427 1.00 0.00 H new ATOM 0 HA LEU A 35 -7.737 4.459 0.421 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -7.483 6.639 1.998 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -8.955 6.030 2.729 1.00 0.00 H new ATOM 0 HG LEU A 35 -7.056 5.145 3.959 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -7.425 2.712 3.717 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -8.960 3.612 3.664 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -8.239 2.993 2.159 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -5.348 3.730 2.836 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -6.130 4.042 1.268 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -5.367 5.378 2.164 1.00 0.00 H new ATOM 493 N PRO A 36 -9.806 3.148 0.367 1.00 0.00 N ATOM 494 CA PRO A 36 -11.010 2.283 0.423 1.00 0.00 C ATOM 495 C PRO A 36 -11.019 1.438 1.708 1.00 0.00 C ATOM 496 O PRO A 36 -11.484 1.884 2.737 1.00 0.00 O ATOM 497 CB PRO A 36 -10.866 1.415 -0.825 1.00 0.00 C ATOM 498 CG PRO A 36 -9.392 1.382 -1.135 1.00 0.00 C ATOM 499 CD PRO A 36 -8.721 2.516 -0.393 1.00 0.00 C ATOM 0 HA PRO A 36 -11.947 2.840 0.443 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -11.251 0.411 -0.649 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -11.432 1.832 -1.658 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -8.963 0.426 -0.834 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -9.228 1.482 -2.208 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -7.935 2.149 0.267 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -8.255 3.221 -1.082 1.00 0.00 H new ATOM 507 N GLY A 37 -10.516 0.227 1.666 1.00 0.00 N ATOM 508 CA GLY A 37 -10.510 -0.620 2.898 1.00 0.00 C ATOM 509 C GLY A 37 -9.083 -1.071 3.217 1.00 0.00 C ATOM 510 O GLY A 37 -8.822 -2.244 3.401 1.00 0.00 O ATOM 0 H GLY A 37 -10.112 -0.208 0.837 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -10.919 -0.058 3.738 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -11.151 -1.490 2.754 1.00 0.00 H new ATOM 514 N CYS A 38 -8.155 -0.147 3.297 1.00 0.00 N ATOM 515 CA CYS A 38 -6.747 -0.535 3.626 1.00 0.00 C ATOM 516 C CYS A 38 -6.480 -0.271 5.108 1.00 0.00 C ATOM 517 O CYS A 38 -6.380 0.865 5.531 1.00 0.00 O ATOM 518 CB CYS A 38 -5.837 0.348 2.759 1.00 0.00 C ATOM 519 SG CYS A 38 -6.453 0.406 1.053 1.00 0.00 S ATOM 0 H CYS A 38 -8.310 0.850 3.150 1.00 0.00 H new ATOM 0 HA CYS A 38 -6.565 -1.592 3.432 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -5.796 1.356 3.172 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -4.820 -0.043 2.772 1.00 0.00 H new ATOM 524 N SER A 39 -6.373 -1.308 5.902 1.00 0.00 N ATOM 525 CA SER A 39 -6.113 -1.119 7.364 1.00 0.00 C ATOM 526 C SER A 39 -4.686 -0.596 7.585 1.00 0.00 C ATOM 527 O SER A 39 -3.787 -1.340 7.918 1.00 0.00 O ATOM 528 CB SER A 39 -6.285 -2.512 8.002 1.00 0.00 C ATOM 529 OG SER A 39 -6.868 -3.423 7.072 1.00 0.00 O ATOM 0 H SER A 39 -6.455 -2.279 5.601 1.00 0.00 H new ATOM 0 HA SER A 39 -6.793 -0.391 7.806 1.00 0.00 H new ATOM 0 HB2 SER A 39 -5.317 -2.889 8.330 1.00 0.00 H new ATOM 0 HB3 SER A 39 -6.915 -2.436 8.888 1.00 0.00 H new ATOM 0 HG SER A 39 -6.968 -4.302 7.494 1.00 0.00 H new ATOM 535 N THR A 40 -4.476 0.680 7.388 1.00 0.00 N ATOM 536 CA THR A 40 -3.113 1.265 7.568 1.00 0.00 C ATOM 537 C THR A 40 -3.182 2.506 8.473 1.00 0.00 C ATOM 538 O THR A 40 -2.639 3.554 8.157 1.00 0.00 O ATOM 539 CB THR A 40 -2.623 1.642 6.151 1.00 0.00 C ATOM 540 OG1 THR A 40 -3.639 1.393 5.181 1.00 0.00 O ATOM 541 CG2 THR A 40 -1.385 0.815 5.807 1.00 0.00 C ATOM 0 H THR A 40 -5.195 1.347 7.108 1.00 0.00 H new ATOM 0 HA THR A 40 -2.431 0.562 8.046 1.00 0.00 H new ATOM 0 HB THR A 40 -2.381 2.705 6.138 1.00 0.00 H new ATOM 0 HG1 THR A 40 -3.310 1.640 4.292 1.00 0.00 H new ATOM 0 HG21 THR A 40 -1.037 1.079 4.808 1.00 0.00 H new ATOM 0 HG22 THR A 40 -0.597 1.021 6.532 1.00 0.00 H new ATOM 0 HG23 THR A 40 -1.636 -0.245 5.835 1.00 0.00 H new ATOM 549 N SER A 41 -3.840 2.393 9.601 1.00 0.00 N ATOM 550 CA SER A 41 -3.948 3.557 10.538 1.00 0.00 C ATOM 551 C SER A 41 -4.475 3.089 11.902 1.00 0.00 C ATOM 552 O SER A 41 -5.549 2.503 11.999 1.00 0.00 O ATOM 553 CB SER A 41 -4.944 4.519 9.882 1.00 0.00 C ATOM 554 OG SER A 41 -5.922 3.775 9.157 1.00 0.00 O ATOM 0 H SER A 41 -4.308 1.543 9.915 1.00 0.00 H new ATOM 0 HA SER A 41 -2.983 4.033 10.711 1.00 0.00 H new ATOM 0 HB2 SER A 41 -5.429 5.131 10.643 1.00 0.00 H new ATOM 0 HB3 SER A 41 -4.420 5.200 9.211 1.00 0.00 H new ATOM 0 HG SER A 41 -6.559 4.392 8.740 1.00 0.00 H new ATOM 560 N SER A 42 -3.731 3.323 12.952 1.00 0.00 N ATOM 561 CA SER A 42 -4.189 2.878 14.308 1.00 0.00 C ATOM 562 C SER A 42 -5.265 3.838 14.834 1.00 0.00 C ATOM 563 O SER A 42 -5.005 4.673 15.686 1.00 0.00 O ATOM 564 CB SER A 42 -2.944 2.921 15.196 1.00 0.00 C ATOM 565 OG SER A 42 -1.798 2.532 14.434 1.00 0.00 O ATOM 0 H SER A 42 -2.830 3.800 12.933 1.00 0.00 H new ATOM 0 HA SER A 42 -4.628 1.881 14.289 1.00 0.00 H new ATOM 0 HB2 SER A 42 -2.804 3.926 15.595 1.00 0.00 H new ATOM 0 HB3 SER A 42 -3.070 2.254 16.049 1.00 0.00 H new ATOM 0 HG SER A 42 -1.001 2.562 15.004 1.00 0.00 H new ATOM 571 N PHE A 43 -6.469 3.729 14.327 1.00 0.00 N ATOM 572 CA PHE A 43 -7.581 4.634 14.780 1.00 0.00 C ATOM 573 C PHE A 43 -8.729 3.851 15.449 1.00 0.00 C ATOM 574 O PHE A 43 -9.692 4.440 15.924 1.00 0.00 O ATOM 575 CB PHE A 43 -8.064 5.339 13.501 1.00 0.00 C ATOM 576 CG PHE A 43 -9.051 4.464 12.759 1.00 0.00 C ATOM 577 CD1 PHE A 43 -8.602 3.507 11.838 1.00 0.00 C ATOM 578 CD2 PHE A 43 -10.423 4.604 13.004 1.00 0.00 C ATOM 579 CE1 PHE A 43 -9.522 2.692 11.171 1.00 0.00 C ATOM 580 CE2 PHE A 43 -11.343 3.784 12.337 1.00 0.00 C ATOM 581 CZ PHE A 43 -10.895 2.827 11.421 1.00 0.00 C ATOM 0 H PHE A 43 -6.734 3.049 13.614 1.00 0.00 H new ATOM 0 HA PHE A 43 -7.236 5.339 15.536 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -8.531 6.290 13.756 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -7.213 5.564 12.858 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -7.545 3.399 11.644 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -10.772 5.345 13.708 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -9.174 1.956 10.461 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -12.400 3.891 12.531 1.00 0.00 H new ATOM 0 HZ PHE A 43 -11.604 2.194 10.908 1.00 0.00 H new HETATM 591 N DPN A 44 -8.641 2.536 15.484 1.00 0.00 N HETATM 592 CA DPN A 44 -9.722 1.712 16.110 1.00 0.00 C HETATM 593 C DPN A 44 -9.940 2.130 17.573 1.00 0.00 C HETATM 594 O DPN A 44 -9.098 2.766 18.180 1.00 0.00 O HETATM 595 CB DPN A 44 -10.969 1.990 15.260 1.00 0.00 C HETATM 596 CG DPN A 44 -11.719 0.700 15.012 1.00 0.00 C HETATM 597 CD1 DPN A 44 -11.113 -0.336 14.286 1.00 0.00 C HETATM 598 CD2 DPN A 44 -13.021 0.541 15.502 1.00 0.00 C HETATM 599 CE1 DPN A 44 -11.813 -1.526 14.049 1.00 0.00 C HETATM 600 CE2 DPN A 44 -13.717 -0.650 15.266 1.00 0.00 C HETATM 601 CZ DPN A 44 -13.113 -1.683 14.539 1.00 0.00 C HETATM 0 HZ DPN A 44 -13.656 -2.610 14.355 1.00 0.00 H new HETATM 0 HE2 DPN A 44 -14.730 -0.774 15.648 1.00 0.00 H new HETATM 0 HE1 DPN A 44 -11.344 -2.330 13.482 1.00 0.00 H new HETATM 0 HD2 DPN A 44 -13.492 1.345 16.067 1.00 0.00 H new HETATM 0 HD1 DPN A 44 -10.098 -0.215 13.907 1.00 0.00 H new HETATM 0 HB3 DPN A 44 -11.615 2.705 15.769 1.00 0.00 H new HETATM 0 HB2 DPN A 44 -10.680 2.441 14.311 1.00 0.00 H new HETATM 0 HA DPN A 44 -9.476 0.650 16.132 1.00 0.00 H new ATOM 611 N LYS A 45 -11.065 1.769 18.143 1.00 0.00 N ATOM 612 CA LYS A 45 -11.353 2.132 19.565 1.00 0.00 C ATOM 613 C LYS A 45 -10.803 1.051 20.494 1.00 0.00 C ATOM 614 O LYS A 45 -11.266 -0.076 20.484 1.00 0.00 O ATOM 615 CB LYS A 45 -12.887 2.198 19.667 1.00 0.00 C ATOM 616 CG LYS A 45 -13.318 3.624 20.032 1.00 0.00 C ATOM 617 CD LYS A 45 -14.265 3.587 21.239 1.00 0.00 C ATOM 618 CE LYS A 45 -13.443 3.551 22.538 1.00 0.00 C ATOM 619 NZ LYS A 45 -12.888 4.927 22.713 1.00 0.00 N ATOM 0 H LYS A 45 -11.800 1.235 17.680 1.00 0.00 H new ATOM 0 HA LYS A 45 -10.891 3.076 19.853 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -13.337 1.903 18.719 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -13.242 1.496 20.421 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -12.442 4.231 20.263 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -13.815 4.092 19.182 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -14.914 4.462 21.232 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -14.911 2.711 21.181 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -14.067 3.271 23.387 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -12.643 2.813 22.473 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -11.849 4.883 22.725 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -13.200 5.530 21.925 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -13.228 5.327 23.611 1.00 0.00 H new ATOM 633 N ILE A 46 -9.813 1.376 21.292 1.00 0.00 N ATOM 634 CA ILE A 46 -9.224 0.358 22.223 1.00 0.00 C ATOM 635 C ILE A 46 -8.976 0.995 23.602 1.00 0.00 C ATOM 636 O ILE A 46 -8.562 2.144 23.645 1.00 0.00 O ATOM 637 CB ILE A 46 -7.896 -0.059 21.571 1.00 0.00 C ATOM 638 CG1 ILE A 46 -8.163 -0.666 20.189 1.00 0.00 C ATOM 639 CG2 ILE A 46 -7.195 -1.100 22.444 1.00 0.00 C ATOM 640 CD1 ILE A 46 -6.867 -0.679 19.375 1.00 0.00 C ATOM 641 OXT ILE A 46 -9.210 0.326 24.593 1.00 0.00 O ATOM 0 H ILE A 46 -9.387 2.302 21.339 1.00 0.00 H new ATOM 0 HA ILE A 46 -9.882 -0.497 22.378 1.00 0.00 H new ATOM 0 HB ILE A 46 -7.262 0.822 21.469 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -8.548 -1.680 20.294 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -8.926 -0.088 19.668 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -6.254 -1.392 21.977 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -6.995 -0.675 23.428 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -7.835 -1.976 22.550 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -7.059 -1.111 18.393 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -6.501 0.341 19.258 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -6.117 -1.276 19.894 1.00 0.00 H new TER 653 ILE A 46