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 (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 Single : A 1 GLY N :NH3+ -125:sc= 0.142 (180deg=0) USER MOD Single : A 2 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0.0198 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 : no HD1:sc= -0.554 X(o=-0.55,f=-0.78) USER MOD Single : A 20 ASN :FLIP amide:sc= -0.682 F(o=-1.7,f=-0.68) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 29 HYP OD1 : rot -55:sc= 0.706 USER MOD Single : A 30 SER OG : rot -45:sc= -2.67! USER MOD Single : A 31 THR OG1 : rot -47:sc= -1.35! USER MOD Single : A 32 ASN : amide:sc= -0.289 K(o=-0.29,f=-2.6) USER MOD Single : A 39 SER OG : rot 180:sc= 0.0261 USER MOD Single : A 40 THR OG1 : rot 115:sc= 0.396 USER MOD Single : A 41 SER OG : rot -150:sc= -1.21 USER MOD Single : A 42 SER OG : rot -169:sc= 1.18 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 14.855 -6.371 15.041 1.00 0.00 N ATOM 2 CA GLY A 1 14.968 -5.859 13.644 1.00 0.00 C ATOM 3 C GLY A 1 13.864 -4.825 13.386 1.00 0.00 C ATOM 4 O GLY A 1 12.988 -4.653 14.210 1.00 0.00 O ATOM 0 H1 GLY A 1 15.761 -6.239 15.534 1.00 0.00 H new ATOM 0 H2 GLY A 1 14.109 -5.849 15.543 1.00 0.00 H new ATOM 0 H3 GLY A 1 14.616 -7.383 15.022 1.00 0.00 H new ATOM 0 HA2 GLY A 1 15.948 -5.407 13.489 1.00 0.00 H new ATOM 0 HA3 GLY A 1 14.882 -6.683 12.936 1.00 0.00 H new HETATM 10 N HYP A 2 13.946 -4.167 12.250 1.00 0.00 N HETATM 11 CA HYP A 2 12.940 -3.138 11.883 1.00 0.00 C HETATM 12 C HYP A 2 11.629 -3.796 11.426 1.00 0.00 C HETATM 13 O HYP A 2 11.543 -4.999 11.281 1.00 0.00 O HETATM 14 CB HYP A 2 13.599 -2.394 10.729 1.00 0.00 C HETATM 15 CG HYP A 2 14.566 -3.364 10.123 1.00 0.00 C HETATM 16 CD HYP A 2 14.977 -4.317 11.220 1.00 0.00 C HETATM 17 OD1 HYP A 2 15.702 -2.693 9.572 1.00 0.00 O HETATM 0 HD23 HYP A 2 15.965 -4.070 11.610 1.00 0.00 H new HETATM 0 HD22 HYP A 2 15.026 -5.343 10.855 1.00 0.00 H new HETATM 0 HG HYP A 2 14.100 -3.902 9.297 1.00 0.00 H new HETATM 0 HD1 HYP A 2 16.316 -3.352 9.186 1.00 0.00 H new HETATM 0 HB3 HYP A 2 12.858 -2.070 9.998 1.00 0.00 H new HETATM 0 HB2 HYP A 2 14.111 -1.499 11.082 1.00 0.00 H new HETATM 0 HA HYP A 2 12.675 -2.486 12.716 1.00 0.00 H new ATOM 25 N SER A 3 10.606 -3.011 11.203 1.00 0.00 N ATOM 26 CA SER A 3 9.297 -3.592 10.765 1.00 0.00 C ATOM 27 C SER A 3 9.445 -4.297 9.407 1.00 0.00 C ATOM 28 O SER A 3 10.025 -3.761 8.480 1.00 0.00 O ATOM 29 CB SER A 3 8.347 -2.395 10.658 1.00 0.00 C ATOM 30 OG SER A 3 8.481 -1.583 11.815 1.00 0.00 O ATOM 0 H SER A 3 10.618 -1.996 11.304 1.00 0.00 H new ATOM 0 HA SER A 3 8.927 -4.343 11.463 1.00 0.00 H new ATOM 0 HB2 SER A 3 8.575 -1.814 9.764 1.00 0.00 H new ATOM 0 HB3 SER A 3 7.318 -2.741 10.560 1.00 0.00 H new ATOM 0 HG SER A 3 7.875 -0.816 11.748 1.00 0.00 H new ATOM 36 N PHE A 4 8.920 -5.487 9.281 1.00 0.00 N ATOM 37 CA PHE A 4 9.035 -6.220 7.986 1.00 0.00 C ATOM 38 C PHE A 4 7.884 -5.822 7.054 1.00 0.00 C ATOM 39 O PHE A 4 6.814 -6.395 7.111 1.00 0.00 O ATOM 40 CB PHE A 4 8.937 -7.703 8.342 1.00 0.00 C ATOM 41 CG PHE A 4 10.025 -8.073 9.323 1.00 0.00 C ATOM 42 CD1 PHE A 4 11.345 -8.230 8.880 1.00 0.00 C ATOM 43 CD2 PHE A 4 9.712 -8.258 10.674 1.00 0.00 C ATOM 44 CE1 PHE A 4 12.353 -8.577 9.791 1.00 0.00 C ATOM 45 CE2 PHE A 4 10.718 -8.603 11.584 1.00 0.00 C ATOM 46 CZ PHE A 4 12.037 -8.763 11.142 1.00 0.00 C ATOM 0 H PHE A 4 8.417 -5.983 10.017 1.00 0.00 H new ATOM 0 HA PHE A 4 9.968 -5.990 7.471 1.00 0.00 H new ATOM 0 HB2 PHE A 4 7.959 -7.918 8.773 1.00 0.00 H new ATOM 0 HB3 PHE A 4 9.028 -8.309 7.440 1.00 0.00 H new ATOM 0 HD1 PHE A 4 11.586 -8.084 7.837 1.00 0.00 H new ATOM 0 HD2 PHE A 4 8.695 -8.135 11.015 1.00 0.00 H new ATOM 0 HE1 PHE A 4 13.371 -8.700 9.451 1.00 0.00 H new ATOM 0 HE2 PHE A 4 10.477 -8.746 12.627 1.00 0.00 H new ATOM 0 HZ PHE A 4 12.812 -9.030 11.845 1.00 0.00 H new ATOM 56 N CYS A 5 8.089 -4.845 6.205 1.00 0.00 N ATOM 57 CA CYS A 5 6.990 -4.415 5.273 1.00 0.00 C ATOM 58 C CYS A 5 7.462 -4.484 3.812 1.00 0.00 C ATOM 59 O CYS A 5 8.638 -4.632 3.530 1.00 0.00 O ATOM 60 CB CYS A 5 6.657 -2.966 5.666 1.00 0.00 C ATOM 61 SG CYS A 5 7.528 -1.810 4.574 1.00 0.00 S ATOM 0 H CYS A 5 8.963 -4.327 6.114 1.00 0.00 H new ATOM 0 HA CYS A 5 6.118 -5.064 5.353 1.00 0.00 H new ATOM 0 HB2 CYS A 5 5.582 -2.801 5.600 1.00 0.00 H new ATOM 0 HB3 CYS A 5 6.944 -2.787 6.702 1.00 0.00 H new ATOM 66 N LYS A 6 6.553 -4.362 2.881 1.00 0.00 N ATOM 67 CA LYS A 6 6.940 -4.407 1.447 1.00 0.00 C ATOM 68 C LYS A 6 6.633 -3.052 0.805 1.00 0.00 C ATOM 69 O LYS A 6 5.678 -2.386 1.164 1.00 0.00 O ATOM 70 CB LYS A 6 6.081 -5.520 0.838 1.00 0.00 C ATOM 71 CG LYS A 6 6.857 -6.848 0.832 1.00 0.00 C ATOM 72 CD LYS A 6 6.712 -7.533 2.194 1.00 0.00 C ATOM 73 CE LYS A 6 6.327 -9.004 1.993 1.00 0.00 C ATOM 74 NZ LYS A 6 7.609 -9.743 1.829 1.00 0.00 N ATOM 0 H LYS A 6 5.556 -4.233 3.056 1.00 0.00 H new ATOM 0 HA LYS A 6 8.001 -4.603 1.293 1.00 0.00 H new ATOM 0 HB2 LYS A 6 5.159 -5.632 1.409 1.00 0.00 H new ATOM 0 HB3 LYS A 6 5.795 -5.253 -0.179 1.00 0.00 H new ATOM 0 HG2 LYS A 6 6.478 -7.499 0.044 1.00 0.00 H new ATOM 0 HG3 LYS A 6 7.910 -6.665 0.616 1.00 0.00 H new ATOM 0 HD2 LYS A 6 7.648 -7.464 2.748 1.00 0.00 H new ATOM 0 HD3 LYS A 6 5.952 -7.026 2.788 1.00 0.00 H new ATOM 0 HE2 LYS A 6 5.766 -9.381 2.848 1.00 0.00 H new ATOM 0 HE3 LYS A 6 5.691 -9.125 1.116 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 7.411 -10.754 1.688 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 8.120 -9.372 1.003 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 8.192 -9.620 2.681 1.00 0.00 H new ATOM 88 N ALA A 7 7.447 -2.639 -0.130 1.00 0.00 N ATOM 89 CA ALA A 7 7.226 -1.323 -0.797 1.00 0.00 C ATOM 90 C ALA A 7 6.050 -1.404 -1.784 1.00 0.00 C ATOM 91 O ALA A 7 5.305 -2.375 -1.808 1.00 0.00 O ATOM 92 CB ALA A 7 8.529 -1.026 -1.541 1.00 0.00 C ATOM 0 H ALA A 7 8.259 -3.159 -0.462 1.00 0.00 H new ATOM 0 HA ALA A 7 6.978 -0.542 -0.078 1.00 0.00 H new ATOM 0 HB1 ALA A 7 8.443 -0.070 -2.058 1.00 0.00 H new ATOM 0 HB2 ALA A 7 9.353 -0.980 -0.828 1.00 0.00 H new ATOM 0 HB3 ALA A 7 8.721 -1.816 -2.267 1.00 0.00 H new ATOM 98 N ASP A 8 5.885 -0.391 -2.596 1.00 0.00 N ATOM 99 CA ASP A 8 4.760 -0.388 -3.585 1.00 0.00 C ATOM 100 C ASP A 8 5.022 -1.378 -4.723 1.00 0.00 C ATOM 101 O ASP A 8 6.104 -1.928 -4.851 1.00 0.00 O ATOM 102 CB ASP A 8 4.663 1.053 -4.106 1.00 0.00 C ATOM 103 CG ASP A 8 3.326 1.670 -3.689 1.00 0.00 C ATOM 104 OD1 ASP A 8 2.826 1.311 -2.640 1.00 0.00 O ATOM 105 OD2 ASP A 8 2.821 2.494 -4.433 1.00 0.00 O ATOM 0 H ASP A 8 6.481 0.437 -2.618 1.00 0.00 H new ATOM 0 HA ASP A 8 3.824 -0.704 -3.125 1.00 0.00 H new ATOM 0 HB2 ASP A 8 5.487 1.648 -3.711 1.00 0.00 H new ATOM 0 HB3 ASP A 8 4.755 1.063 -5.192 1.00 0.00 H new ATOM 110 N GLU A 9 4.010 -1.636 -5.519 1.00 0.00 N ATOM 111 CA GLU A 9 4.100 -2.617 -6.651 1.00 0.00 C ATOM 112 C GLU A 9 4.084 -4.060 -6.116 1.00 0.00 C ATOM 113 O GLU A 9 3.433 -4.923 -6.659 1.00 0.00 O ATOM 114 CB GLU A 9 5.413 -2.316 -7.385 1.00 0.00 C ATOM 115 CG GLU A 9 5.189 -2.444 -8.897 1.00 0.00 C ATOM 116 CD GLU A 9 6.538 -2.536 -9.616 1.00 0.00 C ATOM 117 OE1 GLU A 9 7.305 -3.425 -9.295 1.00 0.00 O ATOM 118 OE2 GLU A 9 6.782 -1.713 -10.481 1.00 0.00 O ATOM 0 H GLU A 9 3.096 -1.193 -5.428 1.00 0.00 H new ATOM 0 HA GLU A 9 3.249 -2.522 -7.326 1.00 0.00 H new ATOM 0 HB2 GLU A 9 5.758 -1.311 -7.141 1.00 0.00 H new ATOM 0 HB3 GLU A 9 6.191 -3.007 -7.061 1.00 0.00 H new ATOM 0 HG2 GLU A 9 4.591 -3.330 -9.111 1.00 0.00 H new ATOM 0 HG3 GLU A 9 4.629 -1.585 -9.265 1.00 0.00 H new ATOM 125 N LYS A 10 4.778 -4.314 -5.040 1.00 0.00 N ATOM 126 CA LYS A 10 4.817 -5.685 -4.444 1.00 0.00 C ATOM 127 C LYS A 10 3.393 -6.202 -4.175 1.00 0.00 C ATOM 128 O LYS A 10 2.694 -5.699 -3.323 1.00 0.00 O ATOM 129 CB LYS A 10 5.592 -5.517 -3.133 1.00 0.00 C ATOM 130 CG LYS A 10 7.032 -5.075 -3.433 1.00 0.00 C ATOM 131 CD LYS A 10 7.920 -6.313 -3.602 1.00 0.00 C ATOM 132 CE LYS A 10 8.664 -6.237 -4.941 1.00 0.00 C ATOM 133 NZ LYS A 10 10.081 -5.918 -4.598 1.00 0.00 N ATOM 0 H LYS A 10 5.330 -3.618 -4.538 1.00 0.00 H new ATOM 0 HA LYS A 10 5.286 -6.411 -5.108 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.099 -4.778 -2.501 1.00 0.00 H new ATOM 0 HB3 LYS A 10 5.598 -6.456 -2.580 1.00 0.00 H new ATOM 0 HG2 LYS A 10 7.057 -4.470 -4.339 1.00 0.00 H new ATOM 0 HG3 LYS A 10 7.409 -4.451 -2.622 1.00 0.00 H new ATOM 0 HD2 LYS A 10 8.634 -6.375 -2.781 1.00 0.00 H new ATOM 0 HD3 LYS A 10 7.312 -7.217 -3.564 1.00 0.00 H new ATOM 0 HE2 LYS A 10 8.595 -7.181 -5.481 1.00 0.00 H new ATOM 0 HE3 LYS A 10 8.235 -5.469 -5.585 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 10.643 -5.852 -5.471 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 10.120 -5.010 -4.092 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 10.469 -6.669 -3.992 1.00 0.00 H new HETATM 147 N HYP A 11 3.002 -7.188 -4.923 1.00 0.00 N HETATM 148 CA HYP A 11 1.656 -7.758 -4.762 1.00 0.00 C HETATM 149 C HYP A 11 1.591 -8.626 -3.505 1.00 0.00 C HETATM 150 O HYP A 11 2.439 -9.460 -3.263 1.00 0.00 O HETATM 151 CB HYP A 11 1.450 -8.571 -6.031 1.00 0.00 C HETATM 152 CG HYP A 11 2.822 -8.899 -6.530 1.00 0.00 C HETATM 153 CD HYP A 11 3.765 -7.860 -5.968 1.00 0.00 C HETATM 154 OD1 HYP A 11 2.867 -8.902 -7.959 1.00 0.00 O HETATM 0 HD23 HYP A 11 4.084 -7.158 -6.738 1.00 0.00 H new HETATM 0 HD22 HYP A 11 4.666 -8.321 -5.565 1.00 0.00 H new HETATM 0 HG HYP A 11 3.111 -9.898 -6.205 1.00 0.00 H new HETATM 0 HD1 HYP A 11 3.775 -9.118 -8.257 1.00 0.00 H new HETATM 0 HB3 HYP A 11 0.881 -9.478 -5.827 1.00 0.00 H new HETATM 0 HB2 HYP A 11 0.889 -8.003 -6.773 1.00 0.00 H new HETATM 0 HA HYP A 11 0.879 -7.005 -4.634 1.00 0.00 H new ATOM 162 N CYS A 12 0.592 -8.412 -2.705 1.00 0.00 N ATOM 163 CA CYS A 12 0.440 -9.197 -1.446 1.00 0.00 C ATOM 164 C CYS A 12 -1.054 -9.365 -1.133 1.00 0.00 C ATOM 165 O CYS A 12 -1.888 -8.685 -1.706 1.00 0.00 O ATOM 166 CB CYS A 12 1.166 -8.360 -0.377 1.00 0.00 C ATOM 167 SG CYS A 12 -0.037 -7.416 0.593 1.00 0.00 S ATOM 0 H CYS A 12 -0.138 -7.718 -2.868 1.00 0.00 H new ATOM 0 HA CYS A 12 0.858 -10.202 -1.503 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.742 -9.013 0.279 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.874 -7.682 -0.853 1.00 0.00 H new ATOM 172 N GLU A 13 -1.405 -10.268 -0.256 1.00 0.00 N ATOM 173 CA GLU A 13 -2.854 -10.484 0.059 1.00 0.00 C ATOM 174 C GLU A 13 -3.438 -9.322 0.879 1.00 0.00 C ATOM 175 O GLU A 13 -4.514 -8.834 0.581 1.00 0.00 O ATOM 176 CB GLU A 13 -2.900 -11.781 0.865 1.00 0.00 C ATOM 177 CG GLU A 13 -2.634 -12.974 -0.066 1.00 0.00 C ATOM 178 CD GLU A 13 -2.377 -14.225 0.767 1.00 0.00 C ATOM 179 OE1 GLU A 13 -3.338 -14.889 1.119 1.00 0.00 O ATOM 180 OE2 GLU A 13 -1.224 -14.504 1.047 1.00 0.00 O ATOM 0 H GLU A 13 -0.756 -10.865 0.256 1.00 0.00 H new ATOM 0 HA GLU A 13 -3.450 -10.539 -0.852 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -2.155 -11.754 1.660 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -3.873 -11.890 1.344 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -3.488 -13.132 -0.724 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -1.775 -12.766 -0.703 1.00 0.00 H new ATOM 187 N TYR A 14 -2.768 -8.895 1.921 1.00 0.00 N ATOM 188 CA TYR A 14 -3.335 -7.784 2.759 1.00 0.00 C ATOM 189 C TYR A 14 -2.341 -6.629 2.918 1.00 0.00 C ATOM 190 O TYR A 14 -1.154 -6.833 3.067 1.00 0.00 O ATOM 191 CB TYR A 14 -3.629 -8.420 4.121 1.00 0.00 C ATOM 192 CG TYR A 14 -4.743 -9.423 3.958 1.00 0.00 C ATOM 193 CD1 TYR A 14 -4.451 -10.714 3.516 1.00 0.00 C ATOM 194 CD2 TYR A 14 -6.061 -9.048 4.213 1.00 0.00 C ATOM 195 CE1 TYR A 14 -5.479 -11.641 3.322 1.00 0.00 C ATOM 196 CE2 TYR A 14 -7.096 -9.971 4.030 1.00 0.00 C ATOM 197 CZ TYR A 14 -6.806 -11.271 3.580 1.00 0.00 C ATOM 198 OH TYR A 14 -7.831 -12.183 3.391 1.00 0.00 O ATOM 0 H TYR A 14 -1.866 -9.259 2.227 1.00 0.00 H new ATOM 0 HA TYR A 14 -4.224 -7.357 2.295 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -2.736 -8.908 4.510 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -3.914 -7.654 4.842 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -3.427 -10.998 3.323 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -6.283 -8.047 4.551 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -5.252 -12.638 2.975 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -8.117 -9.685 4.234 1.00 0.00 H new ATOM 0 HH TYR A 14 -8.688 -11.764 3.617 1.00 0.00 H new ATOM 208 N HIS A 15 -2.830 -5.410 2.905 1.00 0.00 N ATOM 209 CA HIS A 15 -1.907 -4.230 3.068 1.00 0.00 C ATOM 210 C HIS A 15 -1.143 -4.333 4.384 1.00 0.00 C ATOM 211 O HIS A 15 -0.064 -3.796 4.505 1.00 0.00 O ATOM 212 CB HIS A 15 -2.719 -2.917 3.072 1.00 0.00 C ATOM 213 CG HIS A 15 -4.185 -3.134 2.818 1.00 0.00 C ATOM 214 ND1 HIS A 15 -5.050 -3.460 3.843 1.00 0.00 N ATOM 215 CD2 HIS A 15 -4.954 -3.091 1.676 1.00 0.00 C ATOM 216 CE1 HIS A 15 -6.273 -3.604 3.315 1.00 0.00 C ATOM 217 NE2 HIS A 15 -6.275 -3.391 1.998 1.00 0.00 N ATOM 0 H HIS A 15 -3.817 -5.178 2.790 1.00 0.00 H new ATOM 0 HA HIS A 15 -1.205 -4.230 2.234 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -2.592 -2.420 4.034 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -2.319 -2.246 2.311 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -4.589 -2.861 0.686 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -7.152 -3.862 3.887 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -7.072 -3.438 1.364 1.00 0.00 H new ATOM 225 N ALA A 16 -1.692 -5.014 5.365 1.00 0.00 N ATOM 226 CA ALA A 16 -0.983 -5.161 6.687 1.00 0.00 C ATOM 227 C ALA A 16 0.517 -5.471 6.487 1.00 0.00 C ATOM 228 O ALA A 16 1.355 -5.007 7.236 1.00 0.00 O ATOM 229 CB ALA A 16 -1.675 -6.340 7.383 1.00 0.00 C ATOM 0 H ALA A 16 -2.600 -5.475 5.311 1.00 0.00 H new ATOM 0 HA ALA A 16 -1.035 -4.242 7.270 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -1.213 -6.510 8.356 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -2.733 -6.113 7.518 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -1.572 -7.236 6.771 1.00 0.00 H new ATOM 235 N ASP A 17 0.867 -6.254 5.493 1.00 0.00 N ATOM 236 CA ASP A 17 2.315 -6.580 5.255 1.00 0.00 C ATOM 237 C ASP A 17 2.971 -5.503 4.361 1.00 0.00 C ATOM 238 O ASP A 17 4.164 -5.265 4.415 1.00 0.00 O ATOM 239 CB ASP A 17 2.271 -7.929 4.532 1.00 0.00 C ATOM 240 CG ASP A 17 3.587 -8.189 3.813 1.00 0.00 C ATOM 241 OD1 ASP A 17 4.493 -8.701 4.448 1.00 0.00 O ATOM 242 OD2 ASP A 17 3.661 -7.882 2.636 1.00 0.00 O ATOM 0 H ASP A 17 0.215 -6.682 4.836 1.00 0.00 H new ATOM 0 HA ASP A 17 2.900 -6.614 6.174 1.00 0.00 H new ATOM 0 HB2 ASP A 17 2.077 -8.727 5.249 1.00 0.00 H new ATOM 0 HB3 ASP A 17 1.450 -7.938 3.815 1.00 0.00 H new ATOM 247 N CYS A 18 2.196 -4.857 3.533 1.00 0.00 N ATOM 248 CA CYS A 18 2.749 -3.803 2.627 1.00 0.00 C ATOM 249 C CYS A 18 2.937 -2.474 3.379 1.00 0.00 C ATOM 250 O CYS A 18 2.227 -2.177 4.318 1.00 0.00 O ATOM 251 CB CYS A 18 1.675 -3.647 1.548 1.00 0.00 C ATOM 252 SG CYS A 18 2.297 -2.618 0.199 1.00 0.00 S ATOM 0 H CYS A 18 1.192 -5.014 3.443 1.00 0.00 H new ATOM 0 HA CYS A 18 3.726 -4.072 2.226 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.387 -4.626 1.166 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.780 -3.196 1.977 1.00 0.00 H new ATOM 257 N CYS A 19 3.868 -1.657 2.950 1.00 0.00 N ATOM 258 CA CYS A 19 4.077 -0.334 3.624 1.00 0.00 C ATOM 259 C CYS A 19 3.066 0.695 3.103 1.00 0.00 C ATOM 260 O CYS A 19 3.067 1.841 3.520 1.00 0.00 O ATOM 261 CB CYS A 19 5.521 0.073 3.301 1.00 0.00 C ATOM 262 SG CYS A 19 6.533 -0.068 4.798 1.00 0.00 S ATOM 0 H CYS A 19 4.491 -1.847 2.165 1.00 0.00 H new ATOM 0 HA CYS A 19 3.924 -0.392 4.702 1.00 0.00 H new ATOM 0 HB2 CYS A 19 5.924 -0.566 2.515 1.00 0.00 H new ATOM 0 HB3 CYS A 19 5.547 1.096 2.926 1.00 0.00 H new ATOM 267 N ASN A 20 2.188 0.291 2.217 1.00 0.00 N ATOM 268 CA ASN A 20 1.162 1.232 1.689 1.00 0.00 C ATOM 269 C ASN A 20 -0.184 0.499 1.623 1.00 0.00 C ATOM 270 O ASN A 20 -0.777 0.217 2.647 1.00 0.00 O ATOM 271 CB ASN A 20 1.650 1.649 0.295 1.00 0.00 C ATOM 272 CG ASN A 20 3.106 2.101 0.372 1.00 0.00 C ATOM 273 OD1 ASN A 20 4.045 1.212 0.367 1.00 0.00 O flip ATOM 274 ND2 ASN A 20 3.392 3.279 0.448 1.00 0.00 N flip ATOM 0 H ASN A 20 2.141 -0.655 1.838 1.00 0.00 H new ATOM 0 HA ASN A 20 1.026 2.113 2.316 1.00 0.00 H new ATOM 0 HB2 ASN A 20 1.555 0.814 -0.399 1.00 0.00 H new ATOM 0 HB3 ASN A 20 1.029 2.457 -0.092 1.00 0.00 H new ATOM 0 HD21 ASN A 20 2.655 3.984 0.452 1.00 0.00 H new ATOM 0 HD22 ASN A 20 4.370 3.564 0.508 1.00 0.00 H new ATOM 281 N CYS A 21 -0.669 0.163 0.447 1.00 0.00 N ATOM 282 CA CYS A 21 -1.965 -0.573 0.361 1.00 0.00 C ATOM 283 C CYS A 21 -1.882 -1.691 -0.686 1.00 0.00 C ATOM 284 O CYS A 21 -1.582 -1.456 -1.837 1.00 0.00 O ATOM 285 CB CYS A 21 -3.017 0.468 -0.046 1.00 0.00 C ATOM 286 SG CYS A 21 -4.366 0.422 1.160 1.00 0.00 S ATOM 0 H CYS A 21 -0.224 0.367 -0.448 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.218 -1.045 1.311 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.573 1.463 -0.080 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.395 0.254 -1.046 1.00 0.00 H new ATOM 291 N CYS A 22 -2.161 -2.909 -0.307 1.00 0.00 N ATOM 292 CA CYS A 22 -2.118 -4.017 -1.305 1.00 0.00 C ATOM 293 C CYS A 22 -3.449 -4.057 -2.043 1.00 0.00 C ATOM 294 O CYS A 22 -4.447 -4.517 -1.514 1.00 0.00 O ATOM 295 CB CYS A 22 -1.912 -5.311 -0.511 1.00 0.00 C ATOM 296 SG CYS A 22 -0.140 -5.635 -0.351 1.00 0.00 S ATOM 0 H CYS A 22 -2.415 -3.184 0.642 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.319 -3.884 -2.035 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.368 -5.223 0.475 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.402 -6.144 -1.016 1.00 0.00 H new ATOM 301 N LEU A 23 -3.475 -3.574 -3.252 1.00 0.00 N ATOM 302 CA LEU A 23 -4.740 -3.576 -4.033 1.00 0.00 C ATOM 303 C LEU A 23 -4.580 -4.491 -5.243 1.00 0.00 C ATOM 304 O LEU A 23 -3.506 -4.988 -5.484 1.00 0.00 O ATOM 305 CB LEU A 23 -4.944 -2.114 -4.455 1.00 0.00 C ATOM 306 CG LEU A 23 -6.278 -1.593 -3.917 1.00 0.00 C ATOM 307 CD1 LEU A 23 -6.185 -1.461 -2.393 1.00 0.00 C ATOM 308 CD2 LEU A 23 -6.581 -0.222 -4.527 1.00 0.00 C ATOM 0 H LEU A 23 -2.670 -3.176 -3.735 1.00 0.00 H new ATOM 0 HA LEU A 23 -5.596 -3.944 -3.468 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -4.126 -1.501 -4.077 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -4.926 -2.035 -5.542 1.00 0.00 H new ATOM 0 HG LEU A 23 -7.075 -2.288 -4.182 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -7.132 -1.090 -2.001 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -5.969 -2.436 -1.956 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -5.388 -0.763 -2.136 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -7.532 0.146 -4.141 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -5.788 0.477 -4.263 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -6.640 -0.311 -5.612 1.00 0.00 H new ATOM 320 N SER A 24 -5.648 -4.706 -5.977 1.00 0.00 N ATOM 321 CA SER A 24 -5.652 -5.613 -7.195 1.00 0.00 C ATOM 322 C SER A 24 -4.307 -6.335 -7.432 1.00 0.00 C ATOM 323 O SER A 24 -3.664 -6.168 -8.451 1.00 0.00 O ATOM 324 CB SER A 24 -5.974 -4.684 -8.377 1.00 0.00 C ATOM 325 OG SER A 24 -7.370 -4.755 -8.660 1.00 0.00 O ATOM 0 H SER A 24 -6.553 -4.279 -5.782 1.00 0.00 H new ATOM 0 HA SER A 24 -6.378 -6.416 -7.064 1.00 0.00 H new ATOM 0 HB2 SER A 24 -5.691 -3.659 -8.138 1.00 0.00 H new ATOM 0 HB3 SER A 24 -5.397 -4.978 -9.254 1.00 0.00 H new ATOM 0 HG SER A 24 -7.582 -4.163 -9.412 1.00 0.00 H new ATOM 331 N GLY A 25 -3.901 -7.153 -6.494 1.00 0.00 N ATOM 332 CA GLY A 25 -2.621 -7.925 -6.624 1.00 0.00 C ATOM 333 C GLY A 25 -1.412 -6.999 -6.831 1.00 0.00 C ATOM 334 O GLY A 25 -0.651 -7.202 -7.756 1.00 0.00 O ATOM 0 H GLY A 25 -4.410 -7.323 -5.627 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -2.468 -8.527 -5.729 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -2.697 -8.616 -7.464 1.00 0.00 H new ATOM 338 N ILE A 26 -1.208 -6.015 -5.970 1.00 0.00 N ATOM 339 CA ILE A 26 -0.020 -5.096 -6.101 1.00 0.00 C ATOM 340 C ILE A 26 -0.025 -4.052 -4.975 1.00 0.00 C ATOM 341 O ILE A 26 -1.065 -3.583 -4.545 1.00 0.00 O ATOM 342 CB ILE A 26 -0.134 -4.445 -7.501 1.00 0.00 C ATOM 343 CG1 ILE A 26 1.010 -4.958 -8.379 1.00 0.00 C ATOM 344 CG2 ILE A 26 -0.034 -2.913 -7.414 1.00 0.00 C ATOM 345 CD1 ILE A 26 0.730 -4.609 -9.839 1.00 0.00 C ATOM 0 H ILE A 26 -1.818 -5.810 -5.179 1.00 0.00 H new ATOM 0 HA ILE A 26 0.925 -5.632 -6.009 1.00 0.00 H new ATOM 0 HB ILE A 26 -1.103 -4.708 -7.925 1.00 0.00 H new ATOM 0 HG12 ILE A 26 1.953 -4.513 -8.062 1.00 0.00 H new ATOM 0 HG13 ILE A 26 1.113 -6.037 -8.266 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -0.118 -2.486 -8.413 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -0.840 -2.531 -6.787 1.00 0.00 H new ATOM 0 HG23 ILE A 26 0.926 -2.635 -6.980 1.00 0.00 H new ATOM 0 HD11 ILE A 26 1.545 -4.975 -10.463 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -0.204 -5.076 -10.152 1.00 0.00 H new ATOM 0 HD13 ILE A 26 0.649 -3.527 -9.945 1.00 0.00 H new ATOM 357 N CYS A 27 1.139 -3.687 -4.499 1.00 0.00 N ATOM 358 CA CYS A 27 1.214 -2.671 -3.408 1.00 0.00 C ATOM 359 C CYS A 27 1.033 -1.273 -4.011 1.00 0.00 C ATOM 360 O CYS A 27 1.858 -0.804 -4.770 1.00 0.00 O ATOM 361 CB CYS A 27 2.605 -2.818 -2.796 1.00 0.00 C ATOM 362 SG CYS A 27 2.527 -3.900 -1.345 1.00 0.00 S ATOM 0 H CYS A 27 2.038 -4.048 -4.818 1.00 0.00 H new ATOM 0 HA CYS A 27 0.440 -2.812 -2.654 1.00 0.00 H new ATOM 0 HB2 CYS A 27 3.294 -3.231 -3.532 1.00 0.00 H new ATOM 0 HB3 CYS A 27 2.992 -1.840 -2.511 1.00 0.00 H new ATOM 367 N ALA A 28 -0.044 -0.614 -3.706 1.00 0.00 N ATOM 368 CA ALA A 28 -0.269 0.748 -4.292 1.00 0.00 C ATOM 369 C ALA A 28 -0.963 1.689 -3.299 1.00 0.00 C ATOM 370 O ALA A 28 -1.444 1.267 -2.262 1.00 0.00 O ATOM 371 CB ALA A 28 -1.165 0.507 -5.510 1.00 0.00 C ATOM 0 H ALA A 28 -0.778 -0.949 -3.082 1.00 0.00 H new ATOM 0 HA ALA A 28 0.675 1.229 -4.550 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -1.378 1.458 -5.999 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -0.656 -0.155 -6.211 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -2.099 0.046 -5.189 1.00 0.00 H new HETATM 377 N HYP A 29 -1.013 2.944 -3.668 1.00 0.00 N HETATM 378 CA HYP A 29 -1.676 3.976 -2.822 1.00 0.00 C HETATM 379 C HYP A 29 -3.210 3.821 -2.880 1.00 0.00 C HETATM 380 O HYP A 29 -3.773 3.540 -3.919 1.00 0.00 O HETATM 381 CB HYP A 29 -1.256 5.297 -3.467 1.00 0.00 C HETATM 382 CG HYP A 29 -0.956 4.947 -4.886 1.00 0.00 C HETATM 383 CD HYP A 29 -0.450 3.527 -4.891 1.00 0.00 C HETATM 384 OD1 HYP A 29 -2.139 5.044 -5.673 1.00 0.00 O HETATM 0 HD23 HYP A 29 0.639 3.492 -4.885 1.00 0.00 H new HETATM 0 HD22 HYP A 29 -0.781 2.989 -5.779 1.00 0.00 H new HETATM 0 HG HYP A 29 -0.215 5.627 -5.306 1.00 0.00 H new HETATM 0 HD1 HYP A 29 -2.842 4.487 -5.277 1.00 0.00 H new HETATM 0 HB3 HYP A 29 -2.051 6.040 -3.402 1.00 0.00 H new HETATM 0 HB2 HYP A 29 -0.383 5.720 -2.970 1.00 0.00 H new HETATM 0 HA HYP A 29 -1.395 3.903 -1.771 1.00 0.00 H new ATOM 392 N SER A 30 -3.879 4.007 -1.775 1.00 0.00 N ATOM 393 CA SER A 30 -5.366 3.880 -1.756 1.00 0.00 C ATOM 394 C SER A 30 -5.945 4.900 -0.777 1.00 0.00 C ATOM 395 O SER A 30 -6.740 4.582 0.076 1.00 0.00 O ATOM 396 CB SER A 30 -5.643 2.442 -1.300 1.00 0.00 C ATOM 397 OG SER A 30 -4.772 1.545 -1.975 1.00 0.00 O ATOM 0 H SER A 30 -3.457 4.243 -0.877 1.00 0.00 H new ATOM 0 HA SER A 30 -5.824 4.074 -2.726 1.00 0.00 H new ATOM 0 HB2 SER A 30 -5.501 2.359 -0.222 1.00 0.00 H new ATOM 0 HB3 SER A 30 -6.681 2.179 -1.506 1.00 0.00 H new ATOM 0 HG SER A 30 -4.742 1.773 -2.928 1.00 0.00 H new ATOM 403 N THR A 31 -5.550 6.136 -0.902 1.00 0.00 N ATOM 404 CA THR A 31 -6.085 7.187 0.007 1.00 0.00 C ATOM 405 C THR A 31 -5.740 8.572 -0.582 1.00 0.00 C ATOM 406 O THR A 31 -5.053 9.375 0.019 1.00 0.00 O ATOM 407 CB THR A 31 -5.406 6.924 1.370 1.00 0.00 C ATOM 408 OG1 THR A 31 -5.716 7.979 2.283 1.00 0.00 O ATOM 409 CG2 THR A 31 -3.890 6.833 1.165 1.00 0.00 C ATOM 0 H THR A 31 -4.878 6.464 -1.596 1.00 0.00 H new ATOM 0 HA THR A 31 -7.169 7.165 0.124 1.00 0.00 H new ATOM 0 HB THR A 31 -5.774 5.986 1.786 1.00 0.00 H new ATOM 0 HG1 THR A 31 -5.584 8.844 1.841 1.00 0.00 H new ATOM 0 HG21 THR A 31 -3.404 6.647 2.123 1.00 0.00 H new ATOM 0 HG22 THR A 31 -3.664 6.017 0.479 1.00 0.00 H new ATOM 0 HG23 THR A 31 -3.522 7.770 0.747 1.00 0.00 H new ATOM 417 N ASN A 32 -6.196 8.836 -1.787 1.00 0.00 N ATOM 418 CA ASN A 32 -5.891 10.147 -2.447 1.00 0.00 C ATOM 419 C ASN A 32 -7.142 10.711 -3.134 1.00 0.00 C ATOM 420 O ASN A 32 -7.046 11.511 -4.046 1.00 0.00 O ATOM 421 CB ASN A 32 -4.831 9.813 -3.504 1.00 0.00 C ATOM 422 CG ASN A 32 -3.595 9.195 -2.839 1.00 0.00 C ATOM 423 OD1 ASN A 32 -3.577 8.007 -2.570 1.00 0.00 O ATOM 424 ND2 ASN A 32 -2.563 9.949 -2.557 1.00 0.00 N ATOM 0 H ASN A 32 -6.767 8.198 -2.341 1.00 0.00 H new ATOM 0 HA ASN A 32 -5.553 10.894 -1.729 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -5.244 9.119 -4.237 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -4.549 10.717 -4.044 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -1.741 9.542 -2.111 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -2.581 10.943 -2.783 1.00 0.00 H new ATOM 431 N TRP A 33 -8.314 10.283 -2.727 1.00 0.00 N ATOM 432 CA TRP A 33 -9.563 10.775 -3.386 1.00 0.00 C ATOM 433 C TRP A 33 -10.799 10.268 -2.627 1.00 0.00 C ATOM 434 O TRP A 33 -11.235 10.875 -1.666 1.00 0.00 O ATOM 435 CB TRP A 33 -9.527 10.217 -4.835 1.00 0.00 C ATOM 436 CG TRP A 33 -8.733 8.930 -4.935 1.00 0.00 C ATOM 437 CD1 TRP A 33 -8.730 7.922 -4.020 1.00 0.00 C ATOM 438 CD2 TRP A 33 -7.839 8.502 -6.005 1.00 0.00 C ATOM 439 NE1 TRP A 33 -7.880 6.924 -4.446 1.00 0.00 N ATOM 440 CE2 TRP A 33 -7.309 7.229 -5.669 1.00 0.00 C ATOM 441 CE3 TRP A 33 -7.435 9.092 -7.217 1.00 0.00 C ATOM 442 CZ2 TRP A 33 -6.415 6.566 -6.512 1.00 0.00 C ATOM 443 CZ3 TRP A 33 -6.539 8.432 -8.065 1.00 0.00 C ATOM 444 CH2 TRP A 33 -6.032 7.169 -7.715 1.00 0.00 C ATOM 0 H TRP A 33 -8.458 9.616 -1.969 1.00 0.00 H new ATOM 0 HA TRP A 33 -9.621 11.863 -3.388 1.00 0.00 H new ATOM 0 HB2 TRP A 33 -10.546 10.041 -5.180 1.00 0.00 H new ATOM 0 HB3 TRP A 33 -9.091 10.963 -5.499 1.00 0.00 H new ATOM 0 HD1 TRP A 33 -9.303 7.907 -3.105 1.00 0.00 H new ATOM 0 HE1 TRP A 33 -7.695 6.067 -3.925 1.00 0.00 H new ATOM 0 HE3 TRP A 33 -7.820 10.062 -7.495 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -6.023 5.598 -6.238 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 -6.236 8.895 -8.992 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -5.345 6.662 -8.376 1.00 0.00 H new ATOM 455 N ILE A 34 -11.365 9.166 -3.051 1.00 0.00 N ATOM 456 CA ILE A 34 -12.577 8.612 -2.364 1.00 0.00 C ATOM 457 C ILE A 34 -12.366 7.139 -1.958 1.00 0.00 C ATOM 458 O ILE A 34 -12.929 6.676 -0.987 1.00 0.00 O ATOM 459 CB ILE A 34 -13.715 8.721 -3.393 1.00 0.00 C ATOM 460 CG1 ILE A 34 -13.305 8.067 -4.720 1.00 0.00 C ATOM 461 CG2 ILE A 34 -14.042 10.196 -3.647 1.00 0.00 C ATOM 462 CD1 ILE A 34 -14.561 7.689 -5.506 1.00 0.00 C ATOM 0 H ILE A 34 -11.039 8.621 -3.849 1.00 0.00 H new ATOM 0 HA ILE A 34 -12.795 9.159 -1.446 1.00 0.00 H new ATOM 0 HB ILE A 34 -14.590 8.207 -2.995 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -12.690 8.753 -5.302 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -12.700 7.180 -4.530 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -14.849 10.269 -4.376 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -14.353 10.666 -2.714 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -13.158 10.704 -4.032 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -14.274 7.224 -6.449 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -15.158 6.988 -4.923 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -15.148 8.585 -5.707 1.00 0.00 H new ATOM 474 N LEU A 35 -11.570 6.403 -2.700 1.00 0.00 N ATOM 475 CA LEU A 35 -11.334 4.960 -2.367 1.00 0.00 C ATOM 476 C LEU A 35 -10.735 4.821 -0.957 1.00 0.00 C ATOM 477 O LEU A 35 -9.623 5.252 -0.718 1.00 0.00 O ATOM 478 CB LEU A 35 -10.336 4.457 -3.419 1.00 0.00 C ATOM 479 CG LEU A 35 -11.066 4.166 -4.735 1.00 0.00 C ATOM 480 CD1 LEU A 35 -10.824 5.310 -5.725 1.00 0.00 C ATOM 481 CD2 LEU A 35 -10.534 2.862 -5.332 1.00 0.00 C ATOM 0 H LEU A 35 -11.072 6.741 -3.524 1.00 0.00 H new ATOM 0 HA LEU A 35 -12.262 4.388 -2.377 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -9.559 5.204 -3.582 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -9.841 3.555 -3.061 1.00 0.00 H new ATOM 0 HG LEU A 35 -12.135 4.075 -4.541 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -11.345 5.099 -6.659 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -11.199 6.242 -5.303 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -9.755 5.404 -5.918 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -11.052 2.653 -6.268 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -9.465 2.958 -5.522 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -10.706 2.045 -4.632 1.00 0.00 H new ATOM 493 N PRO A 36 -11.494 4.223 -0.071 1.00 0.00 N ATOM 494 CA PRO A 36 -11.027 4.023 1.319 1.00 0.00 C ATOM 495 C PRO A 36 -10.144 2.768 1.404 1.00 0.00 C ATOM 496 O PRO A 36 -9.861 2.126 0.410 1.00 0.00 O ATOM 497 CB PRO A 36 -12.326 3.830 2.100 1.00 0.00 C ATOM 498 CG PRO A 36 -13.326 3.319 1.106 1.00 0.00 C ATOM 499 CD PRO A 36 -12.843 3.688 -0.278 1.00 0.00 C ATOM 0 HA PRO A 36 -10.424 4.847 1.699 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -12.190 3.122 2.917 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -12.659 4.768 2.543 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -13.434 2.238 1.196 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -14.307 3.754 1.295 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -12.828 2.820 -0.937 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -13.496 4.428 -0.741 1.00 0.00 H new ATOM 507 N GLY A 37 -9.714 2.406 2.589 1.00 0.00 N ATOM 508 CA GLY A 37 -8.865 1.188 2.739 1.00 0.00 C ATOM 509 C GLY A 37 -7.871 1.383 3.888 1.00 0.00 C ATOM 510 O GLY A 37 -8.244 1.389 5.045 1.00 0.00 O ATOM 0 H GLY A 37 -9.916 2.903 3.457 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -9.493 0.318 2.933 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -8.328 0.992 1.811 1.00 0.00 H new ATOM 514 N CYS A 38 -6.612 1.539 3.583 1.00 0.00 N ATOM 515 CA CYS A 38 -5.592 1.725 4.663 1.00 0.00 C ATOM 516 C CYS A 38 -5.372 3.217 4.944 1.00 0.00 C ATOM 517 O CYS A 38 -5.082 3.990 4.048 1.00 0.00 O ATOM 518 CB CYS A 38 -4.314 1.072 4.115 1.00 0.00 C ATOM 519 SG CYS A 38 -3.869 1.824 2.524 1.00 0.00 S ATOM 0 H CYS A 38 -6.242 1.546 2.633 1.00 0.00 H new ATOM 0 HA CYS A 38 -5.902 1.278 5.608 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -3.498 1.196 4.827 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -4.468 0.000 3.990 1.00 0.00 H new ATOM 524 N SER A 39 -5.502 3.622 6.181 1.00 0.00 N ATOM 525 CA SER A 39 -5.301 5.060 6.537 1.00 0.00 C ATOM 526 C SER A 39 -3.805 5.404 6.527 1.00 0.00 C ATOM 527 O SER A 39 -3.189 5.546 7.567 1.00 0.00 O ATOM 528 CB SER A 39 -5.886 5.214 7.948 1.00 0.00 C ATOM 529 OG SER A 39 -7.034 4.381 8.087 1.00 0.00 O ATOM 0 H SER A 39 -5.740 3.015 6.965 1.00 0.00 H new ATOM 0 HA SER A 39 -5.784 5.731 5.827 1.00 0.00 H new ATOM 0 HB2 SER A 39 -5.138 4.945 8.693 1.00 0.00 H new ATOM 0 HB3 SER A 39 -6.156 6.255 8.128 1.00 0.00 H new ATOM 0 HG SER A 39 -7.403 4.481 8.989 1.00 0.00 H new ATOM 535 N THR A 40 -3.216 5.532 5.364 1.00 0.00 N ATOM 536 CA THR A 40 -1.758 5.857 5.300 1.00 0.00 C ATOM 537 C THR A 40 -1.534 7.334 4.903 1.00 0.00 C ATOM 538 O THR A 40 -0.408 7.773 4.758 1.00 0.00 O ATOM 539 CB THR A 40 -1.179 4.920 4.225 1.00 0.00 C ATOM 540 OG1 THR A 40 -1.924 3.709 4.175 1.00 0.00 O ATOM 541 CG2 THR A 40 0.266 4.581 4.559 1.00 0.00 C ATOM 0 H THR A 40 -3.679 5.426 4.461 1.00 0.00 H new ATOM 0 HA THR A 40 -1.276 5.720 6.268 1.00 0.00 H new ATOM 0 HB THR A 40 -1.234 5.428 3.262 1.00 0.00 H new ATOM 0 HG1 THR A 40 -2.379 3.640 3.310 1.00 0.00 H new ATOM 0 HG21 THR A 40 0.670 3.918 3.794 1.00 0.00 H new ATOM 0 HG22 THR A 40 0.856 5.497 4.593 1.00 0.00 H new ATOM 0 HG23 THR A 40 0.309 4.085 5.529 1.00 0.00 H new ATOM 549 N SER A 41 -2.583 8.102 4.724 1.00 0.00 N ATOM 550 CA SER A 41 -2.394 9.528 4.339 1.00 0.00 C ATOM 551 C SER A 41 -2.895 10.440 5.464 1.00 0.00 C ATOM 552 O SER A 41 -3.788 10.083 6.221 1.00 0.00 O ATOM 553 CB SER A 41 -3.239 9.722 3.077 1.00 0.00 C ATOM 554 OG SER A 41 -2.491 9.315 1.937 1.00 0.00 O ATOM 0 H SER A 41 -3.552 7.802 4.828 1.00 0.00 H new ATOM 0 HA SER A 41 -1.347 9.774 4.164 1.00 0.00 H new ATOM 0 HB2 SER A 41 -4.158 9.140 3.149 1.00 0.00 H new ATOM 0 HB3 SER A 41 -3.531 10.768 2.979 1.00 0.00 H new ATOM 0 HG SER A 41 -2.772 9.838 1.157 1.00 0.00 H new ATOM 560 N SER A 42 -2.337 11.619 5.573 1.00 0.00 N ATOM 561 CA SER A 42 -2.778 12.574 6.631 1.00 0.00 C ATOM 562 C SER A 42 -2.113 13.943 6.416 1.00 0.00 C ATOM 563 O SER A 42 -0.943 14.029 6.092 1.00 0.00 O ATOM 564 CB SER A 42 -2.312 11.962 7.950 1.00 0.00 C ATOM 565 OG SER A 42 -2.609 12.855 9.013 1.00 0.00 O ATOM 0 H SER A 42 -1.590 11.962 4.969 1.00 0.00 H new ATOM 0 HA SER A 42 -3.857 12.731 6.616 1.00 0.00 H new ATOM 0 HB2 SER A 42 -2.807 11.005 8.115 1.00 0.00 H new ATOM 0 HB3 SER A 42 -1.241 11.765 7.914 1.00 0.00 H new ATOM 0 HG SER A 42 -2.158 12.554 9.829 1.00 0.00 H new ATOM 571 N PHE A 43 -2.841 15.012 6.602 1.00 0.00 N ATOM 572 CA PHE A 43 -2.247 16.373 6.416 1.00 0.00 C ATOM 573 C PHE A 43 -2.363 17.174 7.722 1.00 0.00 C ATOM 574 O PHE A 43 -2.803 18.311 7.730 1.00 0.00 O ATOM 575 CB PHE A 43 -3.078 17.022 5.303 1.00 0.00 C ATOM 576 CG PHE A 43 -2.994 16.185 4.036 1.00 0.00 C ATOM 577 CD1 PHE A 43 -1.751 15.910 3.447 1.00 0.00 C ATOM 578 CD2 PHE A 43 -4.165 15.681 3.446 1.00 0.00 C ATOM 579 CE1 PHE A 43 -1.684 15.144 2.287 1.00 0.00 C ATOM 580 CE2 PHE A 43 -4.090 14.913 2.284 1.00 0.00 C ATOM 581 CZ PHE A 43 -2.851 14.644 1.705 1.00 0.00 C ATOM 0 H PHE A 43 -3.824 15.004 6.875 1.00 0.00 H new ATOM 0 HA PHE A 43 -1.189 16.336 6.157 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -4.117 17.114 5.620 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -2.714 18.031 5.107 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -0.845 16.293 3.894 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -5.126 15.889 3.893 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -0.726 14.935 1.835 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -4.992 14.527 1.833 1.00 0.00 H new ATOM 0 HZ PHE A 43 -2.793 14.049 0.806 1.00 0.00 H new HETATM 591 N DPN A 44 -1.977 16.581 8.829 1.00 0.00 N HETATM 592 CA DPN A 44 -2.065 17.307 10.145 1.00 0.00 C HETATM 593 C DPN A 44 -1.616 16.411 11.309 1.00 0.00 C HETATM 594 O DPN A 44 -1.017 16.877 12.259 1.00 0.00 O HETATM 595 CB DPN A 44 -1.135 18.530 10.020 1.00 0.00 C HETATM 596 CG DPN A 44 0.130 18.167 9.268 1.00 0.00 C HETATM 597 CD1 DPN A 44 0.829 17.001 9.593 1.00 0.00 C HETATM 598 CD2 DPN A 44 0.597 18.998 8.244 1.00 0.00 C HETATM 599 CE1 DPN A 44 1.997 16.666 8.895 1.00 0.00 C HETATM 600 CE2 DPN A 44 1.767 18.662 7.548 1.00 0.00 C HETATM 601 CZ DPN A 44 2.464 17.499 7.875 1.00 0.00 C HETATM 0 HZ DPN A 44 3.374 17.240 7.334 1.00 0.00 H new HETATM 0 HE2 DPN A 44 2.132 19.310 6.751 1.00 0.00 H new HETATM 0 HE1 DPN A 44 2.541 15.756 9.148 1.00 0.00 H new HETATM 0 HD2 DPN A 44 0.052 19.906 7.987 1.00 0.00 H new HETATM 0 HD1 DPN A 44 0.465 16.352 10.390 1.00 0.00 H new HETATM 0 HB3 DPN A 44 -1.654 19.336 9.501 1.00 0.00 H new HETATM 0 HB2 DPN A 44 -0.880 18.902 11.012 1.00 0.00 H new HETATM 0 HA DPN A 44 -3.093 17.600 10.358 1.00 0.00 H new HETATM 0 H DPN A 44 -1.650 15.615 8.800 1.00 0.00 H new ATOM 611 N LYS A 45 -1.898 15.136 11.250 1.00 0.00 N ATOM 612 CA LYS A 45 -1.487 14.222 12.365 1.00 0.00 C ATOM 613 C LYS A 45 -0.775 12.983 11.808 1.00 0.00 C ATOM 614 O LYS A 45 -0.699 12.794 10.603 1.00 0.00 O ATOM 615 CB LYS A 45 -2.793 13.828 13.071 1.00 0.00 C ATOM 616 CG LYS A 45 -3.751 13.165 12.073 1.00 0.00 C ATOM 617 CD LYS A 45 -5.157 13.093 12.676 1.00 0.00 C ATOM 618 CE LYS A 45 -6.208 13.329 11.577 1.00 0.00 C ATOM 619 NZ LYS A 45 -7.186 14.293 12.164 1.00 0.00 N ATOM 0 H LYS A 45 -2.394 14.685 10.481 1.00 0.00 H new ATOM 0 HA LYS A 45 -0.789 14.703 13.050 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -2.580 13.144 13.892 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -3.262 14.711 13.505 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -3.773 13.733 11.143 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -3.399 12.163 11.827 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -5.314 12.119 13.139 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -5.265 13.841 13.462 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -5.749 13.735 10.675 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -6.697 12.397 11.294 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -7.931 14.499 11.468 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -7.613 13.878 13.016 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -6.695 15.175 12.417 1.00 0.00 H new ATOM 633 N ILE A 46 -0.266 12.141 12.668 1.00 0.00 N ATOM 634 CA ILE A 46 0.434 10.901 12.196 1.00 0.00 C ATOM 635 C ILE A 46 -0.105 9.669 12.946 1.00 0.00 C ATOM 636 O ILE A 46 0.619 8.696 13.063 1.00 0.00 O ATOM 637 CB ILE A 46 1.926 11.127 12.494 1.00 0.00 C ATOM 638 CG1 ILE A 46 2.122 11.449 13.977 1.00 0.00 C ATOM 639 CG2 ILE A 46 2.445 12.294 11.657 1.00 0.00 C ATOM 640 CD1 ILE A 46 3.612 11.649 14.272 1.00 0.00 C ATOM 641 OXT ILE A 46 -1.241 9.719 13.381 1.00 0.00 O ATOM 0 H ILE A 46 -0.303 12.255 13.681 1.00 0.00 H new ATOM 0 HA ILE A 46 0.270 10.716 11.134 1.00 0.00 H new ATOM 0 HB ILE A 46 2.476 10.220 12.245 1.00 0.00 H new ATOM 0 HG12 ILE A 46 1.566 12.349 14.240 1.00 0.00 H new ATOM 0 HG13 ILE A 46 1.726 10.639 14.590 1.00 0.00 H new ATOM 0 HG21 ILE A 46 3.502 12.452 11.870 1.00 0.00 H new ATOM 0 HG22 ILE A 46 2.318 12.067 10.598 1.00 0.00 H new ATOM 0 HG23 ILE A 46 1.886 13.196 11.905 1.00 0.00 H new ATOM 0 HD11 ILE A 46 3.746 11.878 15.329 1.00 0.00 H new ATOM 0 HD12 ILE A 46 4.157 10.738 14.026 1.00 0.00 H new ATOM 0 HD13 ILE A 46 3.994 12.474 13.671 1.00 0.00 H new TER 653 ILE A 46