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+ -134:sc= 0.00838 (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 : no HD1:sc= -3.71! C(o=-3.7!,f=-4.8!) USER MOD Single : A 20 ASN : amide:sc= -1.41 K(o=-1.4,f=-0.45) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 29 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 47:sc= 0.0599 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0.00928 USER MOD Single : A 32 ASN : amide:sc= -1.6 K(o=-1.6,f=-2.2!) USER MOD Single : A 39 SER OG : rot 180:sc= 0.00546 USER MOD Single : A 40 THR OG1 : rot -150:sc= -0.0514 USER MOD Single : A 41 SER OG : rot -6:sc= 0.0259 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 45 LYS NZ :NH3+ -149:sc= 1.03 (180deg=0.371) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.349 -4.315 17.669 1.00 0.00 N ATOM 2 CA GLY A 1 10.378 -5.244 17.121 1.00 0.00 C ATOM 3 C GLY A 1 10.507 -5.038 15.609 1.00 0.00 C ATOM 4 O GLY A 1 10.539 -3.915 15.145 1.00 0.00 O ATOM 0 H1 GLY A 1 9.715 -3.861 18.530 1.00 0.00 H new ATOM 0 H2 GLY A 1 9.127 -3.587 16.961 1.00 0.00 H new ATOM 0 H3 GLY A 1 8.487 -4.849 17.899 1.00 0.00 H new ATOM 0 HA2 GLY A 1 11.338 -5.065 17.605 1.00 0.00 H new ATOM 0 HA3 GLY A 1 10.101 -6.276 17.335 1.00 0.00 H new HETATM 10 N HYP A 2 10.584 -6.131 14.884 1.00 0.00 N HETATM 11 CA HYP A 2 10.714 -6.056 13.407 1.00 0.00 C HETATM 12 C HYP A 2 9.397 -5.578 12.786 1.00 0.00 C HETATM 13 O HYP A 2 8.513 -6.370 12.504 1.00 0.00 O HETATM 14 CB HYP A 2 11.012 -7.495 12.999 1.00 0.00 C HETATM 15 CG HYP A 2 10.430 -8.333 14.092 1.00 0.00 C HETATM 16 CD HYP A 2 10.560 -7.520 15.355 1.00 0.00 C HETATM 17 OD1 HYP A 2 11.103 -9.589 14.205 1.00 0.00 O HETATM 0 HD23 HYP A 2 11.470 -7.772 15.900 1.00 0.00 H new HETATM 0 HD22 HYP A 2 9.724 -7.697 16.031 1.00 0.00 H new HETATM 0 HG HYP A 2 9.387 -8.577 13.887 1.00 0.00 H new HETATM 0 HD1 HYP A 2 10.700 -10.112 14.929 1.00 0.00 H new HETATM 0 HB3 HYP A 2 10.562 -7.734 12.036 1.00 0.00 H new HETATM 0 HB2 HYP A 2 12.084 -7.664 12.900 1.00 0.00 H new HETATM 0 HA HYP A 2 11.483 -5.358 13.077 1.00 0.00 H new ATOM 25 N SER A 3 9.251 -4.297 12.569 1.00 0.00 N ATOM 26 CA SER A 3 7.987 -3.777 11.966 1.00 0.00 C ATOM 27 C SER A 3 8.275 -3.168 10.590 1.00 0.00 C ATOM 28 O SER A 3 8.433 -1.968 10.454 1.00 0.00 O ATOM 29 CB SER A 3 7.476 -2.708 12.944 1.00 0.00 C ATOM 30 OG SER A 3 7.720 -3.126 14.289 1.00 0.00 O ATOM 0 H SER A 3 9.952 -3.588 12.783 1.00 0.00 H new ATOM 0 HA SER A 3 7.247 -4.563 11.816 1.00 0.00 H new ATOM 0 HB2 SER A 3 7.975 -1.758 12.752 1.00 0.00 H new ATOM 0 HB3 SER A 3 6.409 -2.544 12.792 1.00 0.00 H new ATOM 0 HG SER A 3 7.394 -2.440 14.909 1.00 0.00 H new ATOM 36 N PHE A 4 8.345 -3.982 9.569 1.00 0.00 N ATOM 37 CA PHE A 4 8.614 -3.453 8.205 1.00 0.00 C ATOM 38 C PHE A 4 7.420 -3.770 7.298 1.00 0.00 C ATOM 39 O PHE A 4 6.317 -3.962 7.771 1.00 0.00 O ATOM 40 CB PHE A 4 9.878 -4.181 7.730 1.00 0.00 C ATOM 41 CG PHE A 4 11.023 -3.897 8.676 1.00 0.00 C ATOM 42 CD1 PHE A 4 11.402 -2.575 8.942 1.00 0.00 C ATOM 43 CD2 PHE A 4 11.708 -4.955 9.286 1.00 0.00 C ATOM 44 CE1 PHE A 4 12.465 -2.313 9.818 1.00 0.00 C ATOM 45 CE2 PHE A 4 12.766 -4.693 10.159 1.00 0.00 C ATOM 46 CZ PHE A 4 13.146 -3.372 10.426 1.00 0.00 C ATOM 0 H PHE A 4 8.227 -4.994 9.625 1.00 0.00 H new ATOM 0 HA PHE A 4 8.756 -2.372 8.189 1.00 0.00 H new ATOM 0 HB2 PHE A 4 9.693 -5.254 7.681 1.00 0.00 H new ATOM 0 HB3 PHE A 4 10.138 -3.856 6.723 1.00 0.00 H new ATOM 0 HD1 PHE A 4 10.875 -1.757 8.472 1.00 0.00 H new ATOM 0 HD2 PHE A 4 11.418 -5.975 9.081 1.00 0.00 H new ATOM 0 HE1 PHE A 4 12.758 -1.294 10.023 1.00 0.00 H new ATOM 0 HE2 PHE A 4 13.292 -5.511 10.629 1.00 0.00 H new ATOM 0 HZ PHE A 4 13.965 -3.171 11.101 1.00 0.00 H new ATOM 56 N CYS A 5 7.627 -3.831 6.012 1.00 0.00 N ATOM 57 CA CYS A 5 6.498 -4.137 5.077 1.00 0.00 C ATOM 58 C CYS A 5 7.004 -4.197 3.634 1.00 0.00 C ATOM 59 O CYS A 5 8.156 -3.923 3.356 1.00 0.00 O ATOM 60 CB CYS A 5 5.508 -2.977 5.239 1.00 0.00 C ATOM 61 SG CYS A 5 6.387 -1.389 5.120 1.00 0.00 S ATOM 0 H CYS A 5 8.531 -3.682 5.563 1.00 0.00 H new ATOM 0 HA CYS A 5 6.039 -5.100 5.300 1.00 0.00 H new ATOM 0 HB2 CYS A 5 4.738 -3.035 4.469 1.00 0.00 H new ATOM 0 HB3 CYS A 5 5.002 -3.051 6.202 1.00 0.00 H new ATOM 66 N LYS A 6 6.145 -4.531 2.710 1.00 0.00 N ATOM 67 CA LYS A 6 6.563 -4.582 1.287 1.00 0.00 C ATOM 68 C LYS A 6 6.292 -3.220 0.652 1.00 0.00 C ATOM 69 O LYS A 6 5.257 -2.612 0.882 1.00 0.00 O ATOM 70 CB LYS A 6 5.699 -5.671 0.639 1.00 0.00 C ATOM 71 CG LYS A 6 6.580 -6.864 0.250 1.00 0.00 C ATOM 72 CD LYS A 6 5.813 -8.174 0.472 1.00 0.00 C ATOM 73 CE LYS A 6 6.430 -8.939 1.656 1.00 0.00 C ATOM 74 NZ LYS A 6 7.397 -9.904 1.054 1.00 0.00 N ATOM 0 H LYS A 6 5.169 -4.771 2.884 1.00 0.00 H new ATOM 0 HA LYS A 6 7.622 -4.806 1.162 1.00 0.00 H new ATOM 0 HB2 LYS A 6 4.921 -5.992 1.331 1.00 0.00 H new ATOM 0 HB3 LYS A 6 5.197 -5.274 -0.243 1.00 0.00 H new ATOM 0 HG2 LYS A 6 6.880 -6.781 -0.795 1.00 0.00 H new ATOM 0 HG3 LYS A 6 7.493 -6.862 0.845 1.00 0.00 H new ATOM 0 HD2 LYS A 6 4.762 -7.963 0.670 1.00 0.00 H new ATOM 0 HD3 LYS A 6 5.851 -8.786 -0.429 1.00 0.00 H new ATOM 0 HE2 LYS A 6 6.933 -8.258 2.343 1.00 0.00 H new ATOM 0 HE3 LYS A 6 5.662 -9.460 2.228 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 7.852 -10.456 1.809 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 6.892 -10.547 0.411 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 8.123 -9.382 0.522 1.00 0.00 H new ATOM 88 N ALA A 7 7.223 -2.737 -0.123 1.00 0.00 N ATOM 89 CA ALA A 7 7.064 -1.407 -0.777 1.00 0.00 C ATOM 90 C ALA A 7 5.916 -1.432 -1.787 1.00 0.00 C ATOM 91 O ALA A 7 5.188 -2.402 -1.907 1.00 0.00 O ATOM 92 CB ALA A 7 8.402 -1.144 -1.488 1.00 0.00 C ATOM 0 H ALA A 7 8.100 -3.214 -0.334 1.00 0.00 H new ATOM 0 HA ALA A 7 6.825 -0.627 -0.054 1.00 0.00 H new ATOM 0 HB1 ALA A 7 8.362 -0.179 -1.994 1.00 0.00 H new ATOM 0 HB2 ALA A 7 9.208 -1.135 -0.755 1.00 0.00 H new ATOM 0 HB3 ALA A 7 8.586 -1.930 -2.220 1.00 0.00 H new ATOM 98 N ASP A 8 5.753 -0.360 -2.505 1.00 0.00 N ATOM 99 CA ASP A 8 4.651 -0.283 -3.512 1.00 0.00 C ATOM 100 C ASP A 8 4.898 -1.250 -4.664 1.00 0.00 C ATOM 101 O ASP A 8 5.973 -1.809 -4.802 1.00 0.00 O ATOM 102 CB ASP A 8 4.646 1.167 -4.009 1.00 0.00 C ATOM 103 CG ASP A 8 4.105 2.073 -2.905 1.00 0.00 C ATOM 104 OD1 ASP A 8 2.937 1.950 -2.580 1.00 0.00 O ATOM 105 OD2 ASP A 8 4.877 2.871 -2.396 1.00 0.00 O ATOM 0 H ASP A 8 6.337 0.474 -2.441 1.00 0.00 H new ATOM 0 HA ASP A 8 3.691 -0.562 -3.077 1.00 0.00 H new ATOM 0 HB2 ASP A 8 5.655 1.473 -4.286 1.00 0.00 H new ATOM 0 HB3 ASP A 8 4.030 1.256 -4.904 1.00 0.00 H new ATOM 110 N GLU A 9 3.886 -1.478 -5.465 1.00 0.00 N ATOM 111 CA GLU A 9 3.974 -2.432 -6.618 1.00 0.00 C ATOM 112 C GLU A 9 3.982 -3.882 -6.114 1.00 0.00 C ATOM 113 O GLU A 9 3.333 -4.742 -6.674 1.00 0.00 O ATOM 114 CB GLU A 9 5.285 -2.100 -7.350 1.00 0.00 C ATOM 115 CG GLU A 9 4.995 -1.870 -8.834 1.00 0.00 C ATOM 116 CD GLU A 9 6.190 -1.189 -9.490 1.00 0.00 C ATOM 117 OE1 GLU A 9 6.319 0.015 -9.343 1.00 0.00 O ATOM 118 OE2 GLU A 9 6.970 -1.876 -10.127 1.00 0.00 O ATOM 0 H GLU A 9 2.975 -1.029 -5.365 1.00 0.00 H new ATOM 0 HA GLU A 9 3.117 -2.333 -7.284 1.00 0.00 H new ATOM 0 HB2 GLU A 9 5.742 -1.211 -6.915 1.00 0.00 H new ATOM 0 HB3 GLU A 9 5.998 -2.916 -7.230 1.00 0.00 H new ATOM 0 HG2 GLU A 9 4.790 -2.821 -9.326 1.00 0.00 H new ATOM 0 HG3 GLU A 9 4.104 -1.253 -8.949 1.00 0.00 H new ATOM 125 N LYS A 10 4.691 -4.147 -5.055 1.00 0.00 N ATOM 126 CA LYS A 10 4.765 -5.533 -4.495 1.00 0.00 C ATOM 127 C LYS A 10 3.363 -6.096 -4.247 1.00 0.00 C ATOM 128 O LYS A 10 2.674 -5.672 -3.335 1.00 0.00 O ATOM 129 CB LYS A 10 5.532 -5.385 -3.176 1.00 0.00 C ATOM 130 CG LYS A 10 6.966 -4.915 -3.458 1.00 0.00 C ATOM 131 CD LYS A 10 7.741 -6.022 -4.189 1.00 0.00 C ATOM 132 CE LYS A 10 9.251 -5.767 -4.075 1.00 0.00 C ATOM 133 NZ LYS A 10 9.644 -5.114 -5.357 1.00 0.00 N ATOM 0 H LYS A 10 5.234 -3.453 -4.541 1.00 0.00 H new ATOM 0 HA LYS A 10 5.256 -6.225 -5.180 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.026 -4.669 -2.529 1.00 0.00 H new ATOM 0 HB3 LYS A 10 5.549 -6.337 -2.646 1.00 0.00 H new ATOM 0 HG2 LYS A 10 6.949 -4.009 -4.064 1.00 0.00 H new ATOM 0 HG3 LYS A 10 7.467 -4.664 -2.523 1.00 0.00 H new ATOM 0 HD2 LYS A 10 7.494 -6.994 -3.761 1.00 0.00 H new ATOM 0 HD3 LYS A 10 7.447 -6.052 -5.238 1.00 0.00 H new ATOM 0 HE2 LYS A 10 9.477 -5.126 -3.223 1.00 0.00 H new ATOM 0 HE3 LYS A 10 9.796 -6.699 -3.926 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 10.664 -4.912 -5.345 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 9.425 -5.749 -6.151 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 9.117 -4.225 -5.470 1.00 0.00 H new HETATM 147 N HYP A 11 2.977 -7.030 -5.077 1.00 0.00 N HETATM 148 CA HYP A 11 1.642 -7.646 -4.946 1.00 0.00 C HETATM 149 C HYP A 11 1.619 -8.596 -3.755 1.00 0.00 C HETATM 150 O HYP A 11 2.561 -9.326 -3.507 1.00 0.00 O HETATM 151 CB HYP A 11 1.452 -8.382 -6.263 1.00 0.00 C HETATM 152 CG HYP A 11 2.829 -8.648 -6.788 1.00 0.00 C HETATM 153 CD HYP A 11 3.743 -7.599 -6.193 1.00 0.00 C HETATM 154 OD1 HYP A 11 2.850 -8.597 -8.221 1.00 0.00 O HETATM 0 HD23 HYP A 11 4.001 -6.835 -6.927 1.00 0.00 H new HETATM 0 HD22 HYP A 11 4.679 -8.038 -5.848 1.00 0.00 H new HETATM 0 HG HYP A 11 3.161 -9.647 -6.506 1.00 0.00 H new HETATM 0 HD1 HYP A 11 3.760 -8.772 -8.541 1.00 0.00 H new HETATM 0 HB3 HYP A 11 0.904 -9.313 -6.115 1.00 0.00 H new HETATM 0 HB2 HYP A 11 0.875 -7.781 -6.966 1.00 0.00 H new HETATM 0 HA HYP A 11 0.844 -6.926 -4.765 1.00 0.00 H new ATOM 162 N CYS A 12 0.561 -8.580 -3.002 1.00 0.00 N ATOM 163 CA CYS A 12 0.486 -9.472 -1.811 1.00 0.00 C ATOM 164 C CYS A 12 -0.978 -9.735 -1.417 1.00 0.00 C ATOM 165 O CYS A 12 -1.890 -9.307 -2.095 1.00 0.00 O ATOM 166 CB CYS A 12 1.254 -8.708 -0.725 1.00 0.00 C ATOM 167 SG CYS A 12 0.138 -7.628 0.196 1.00 0.00 S ATOM 0 H CYS A 12 -0.256 -7.990 -3.156 1.00 0.00 H new ATOM 0 HA CYS A 12 0.913 -10.459 -1.987 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.731 -9.413 -0.044 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.048 -8.117 -1.180 1.00 0.00 H new ATOM 172 N GLU A 13 -1.205 -10.462 -0.350 1.00 0.00 N ATOM 173 CA GLU A 13 -2.611 -10.788 0.062 1.00 0.00 C ATOM 174 C GLU A 13 -3.291 -9.632 0.816 1.00 0.00 C ATOM 175 O GLU A 13 -4.386 -9.228 0.467 1.00 0.00 O ATOM 176 CB GLU A 13 -2.479 -12.009 0.977 1.00 0.00 C ATOM 177 CG GLU A 13 -2.193 -13.260 0.138 1.00 0.00 C ATOM 178 CD GLU A 13 -2.995 -14.437 0.696 1.00 0.00 C ATOM 179 OE1 GLU A 13 -4.212 -14.388 0.620 1.00 0.00 O ATOM 180 OE2 GLU A 13 -2.385 -15.363 1.201 1.00 0.00 O ATOM 0 H GLU A 13 -0.479 -10.845 0.255 1.00 0.00 H new ATOM 0 HA GLU A 13 -3.236 -10.972 -0.812 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -1.675 -11.851 1.696 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -3.396 -12.146 1.550 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -2.462 -13.083 -0.903 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -1.128 -13.489 0.157 1.00 0.00 H new ATOM 187 N TYR A 14 -2.690 -9.123 1.868 1.00 0.00 N ATOM 188 CA TYR A 14 -3.355 -8.028 2.652 1.00 0.00 C ATOM 189 C TYR A 14 -2.541 -6.731 2.624 1.00 0.00 C ATOM 190 O TYR A 14 -1.396 -6.704 2.226 1.00 0.00 O ATOM 191 CB TYR A 14 -3.437 -8.566 4.086 1.00 0.00 C ATOM 192 CG TYR A 14 -4.406 -9.724 4.140 1.00 0.00 C ATOM 193 CD1 TYR A 14 -4.043 -10.959 3.603 1.00 0.00 C ATOM 194 CD2 TYR A 14 -5.665 -9.555 4.724 1.00 0.00 C ATOM 195 CE1 TYR A 14 -4.934 -12.033 3.645 1.00 0.00 C ATOM 196 CE2 TYR A 14 -6.562 -10.629 4.768 1.00 0.00 C ATOM 197 CZ TYR A 14 -6.196 -11.872 4.227 1.00 0.00 C ATOM 198 OH TYR A 14 -7.081 -12.929 4.268 1.00 0.00 O ATOM 0 H TYR A 14 -1.776 -9.414 2.216 1.00 0.00 H new ATOM 0 HA TYR A 14 -4.331 -7.781 2.234 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -2.451 -8.888 4.421 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -3.761 -7.776 4.763 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -3.069 -11.085 3.153 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -5.945 -8.598 5.140 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -4.649 -12.988 3.228 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -7.535 -10.501 5.218 1.00 0.00 H new ATOM 0 HH TYR A 14 -7.910 -12.645 4.707 1.00 0.00 H new ATOM 208 N HIS A 15 -3.127 -5.654 3.074 1.00 0.00 N ATOM 209 CA HIS A 15 -2.385 -4.345 3.105 1.00 0.00 C ATOM 210 C HIS A 15 -1.569 -4.265 4.390 1.00 0.00 C ATOM 211 O HIS A 15 -0.512 -3.671 4.410 1.00 0.00 O ATOM 212 CB HIS A 15 -3.419 -3.187 3.072 1.00 0.00 C ATOM 213 CG HIS A 15 -4.783 -3.673 2.675 1.00 0.00 C ATOM 214 ND1 HIS A 15 -5.664 -4.181 3.609 1.00 0.00 N ATOM 215 CD2 HIS A 15 -5.425 -3.752 1.464 1.00 0.00 C ATOM 216 CE1 HIS A 15 -6.775 -4.549 2.961 1.00 0.00 C ATOM 217 NE2 HIS A 15 -6.689 -4.310 1.653 1.00 0.00 N ATOM 0 H HIS A 15 -4.085 -5.617 3.422 1.00 0.00 H new ATOM 0 HA HIS A 15 -1.717 -4.268 2.247 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -3.471 -2.718 4.054 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -3.087 -2.422 2.370 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -5.016 -3.433 0.517 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -7.638 -4.987 3.440 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -7.396 -4.496 0.942 1.00 0.00 H new ATOM 225 N ALA A 16 -2.054 -4.853 5.460 1.00 0.00 N ATOM 226 CA ALA A 16 -1.304 -4.806 6.764 1.00 0.00 C ATOM 227 C ALA A 16 0.196 -5.106 6.569 1.00 0.00 C ATOM 228 O ALA A 16 1.039 -4.469 7.170 1.00 0.00 O ATOM 229 CB ALA A 16 -1.955 -5.882 7.638 1.00 0.00 C ATOM 0 H ALA A 16 -2.936 -5.364 5.489 1.00 0.00 H new ATOM 0 HA ALA A 16 -1.357 -3.815 7.215 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -1.461 -5.909 8.609 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -3.011 -5.650 7.774 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -1.856 -6.853 7.153 1.00 0.00 H new ATOM 235 N ASP A 17 0.538 -6.064 5.740 1.00 0.00 N ATOM 236 CA ASP A 17 1.992 -6.383 5.526 1.00 0.00 C ATOM 237 C ASP A 17 2.601 -5.510 4.410 1.00 0.00 C ATOM 238 O ASP A 17 3.745 -5.684 4.029 1.00 0.00 O ATOM 239 CB ASP A 17 2.019 -7.863 5.123 1.00 0.00 C ATOM 240 CG ASP A 17 3.274 -8.525 5.693 1.00 0.00 C ATOM 241 OD1 ASP A 17 3.471 -8.450 6.891 1.00 0.00 O ATOM 242 OD2 ASP A 17 4.015 -9.108 4.920 1.00 0.00 O ATOM 0 H ASP A 17 -0.117 -6.635 5.206 1.00 0.00 H new ATOM 0 HA ASP A 17 2.580 -6.185 6.422 1.00 0.00 H new ATOM 0 HB2 ASP A 17 1.128 -8.368 5.495 1.00 0.00 H new ATOM 0 HB3 ASP A 17 2.008 -7.955 4.037 1.00 0.00 H new ATOM 247 N CYS A 18 1.860 -4.567 3.889 1.00 0.00 N ATOM 248 CA CYS A 18 2.405 -3.686 2.814 1.00 0.00 C ATOM 249 C CYS A 18 2.745 -2.312 3.396 1.00 0.00 C ATOM 250 O CYS A 18 2.138 -1.875 4.351 1.00 0.00 O ATOM 251 CB CYS A 18 1.275 -3.576 1.788 1.00 0.00 C ATOM 252 SG CYS A 18 1.812 -2.572 0.375 1.00 0.00 S ATOM 0 H CYS A 18 0.898 -4.369 4.163 1.00 0.00 H new ATOM 0 HA CYS A 18 3.319 -4.079 2.368 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.984 -4.570 1.448 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.396 -3.127 2.250 1.00 0.00 H new ATOM 257 N CYS A 19 3.705 -1.630 2.837 1.00 0.00 N ATOM 258 CA CYS A 19 4.069 -0.279 3.372 1.00 0.00 C ATOM 259 C CYS A 19 2.957 0.740 3.075 1.00 0.00 C ATOM 260 O CYS A 19 2.905 1.798 3.672 1.00 0.00 O ATOM 261 CB CYS A 19 5.373 0.092 2.670 1.00 0.00 C ATOM 262 SG CYS A 19 6.659 -1.099 3.137 1.00 0.00 S ATOM 0 H CYS A 19 4.254 -1.944 2.036 1.00 0.00 H new ATOM 0 HA CYS A 19 4.189 -0.283 4.455 1.00 0.00 H new ATOM 0 HB2 CYS A 19 5.232 0.089 1.589 1.00 0.00 H new ATOM 0 HB3 CYS A 19 5.676 1.101 2.949 1.00 0.00 H new ATOM 267 N ASN A 20 2.060 0.420 2.171 1.00 0.00 N ATOM 268 CA ASN A 20 0.936 1.352 1.851 1.00 0.00 C ATOM 269 C ASN A 20 -0.370 0.546 1.795 1.00 0.00 C ATOM 270 O ASN A 20 -0.889 0.147 2.819 1.00 0.00 O ATOM 271 CB ASN A 20 1.282 1.964 0.485 1.00 0.00 C ATOM 272 CG ASN A 20 2.689 2.557 0.517 1.00 0.00 C ATOM 273 OD1 ASN A 20 2.860 3.745 0.704 1.00 0.00 O ATOM 274 ND2 ASN A 20 3.711 1.766 0.350 1.00 0.00 N ATOM 0 H ASN A 20 2.060 -0.451 1.640 1.00 0.00 H new ATOM 0 HA ASN A 20 0.803 2.137 2.596 1.00 0.00 H new ATOM 0 HB2 ASN A 20 1.218 1.201 -0.291 1.00 0.00 H new ATOM 0 HB3 ASN A 20 0.558 2.738 0.231 1.00 0.00 H new ATOM 0 HD21 ASN A 20 4.658 2.144 0.376 1.00 0.00 H new ATOM 0 HD22 ASN A 20 3.564 0.769 0.193 1.00 0.00 H new ATOM 281 N CYS A 21 -0.898 0.271 0.628 1.00 0.00 N ATOM 282 CA CYS A 21 -2.158 -0.529 0.557 1.00 0.00 C ATOM 283 C CYS A 21 -2.048 -1.627 -0.516 1.00 0.00 C ATOM 284 O CYS A 21 -1.949 -1.351 -1.696 1.00 0.00 O ATOM 285 CB CYS A 21 -3.256 0.482 0.202 1.00 0.00 C ATOM 286 SG CYS A 21 -3.913 1.209 1.726 1.00 0.00 S ATOM 0 H CYS A 21 -0.515 0.563 -0.271 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.370 -1.041 1.495 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.853 1.263 -0.443 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.054 -0.010 -0.354 1.00 0.00 H new ATOM 291 N CYS A 22 -2.079 -2.870 -0.113 1.00 0.00 N ATOM 292 CA CYS A 22 -1.995 -3.992 -1.101 1.00 0.00 C ATOM 293 C CYS A 22 -3.363 -4.186 -1.746 1.00 0.00 C ATOM 294 O CYS A 22 -4.301 -4.596 -1.094 1.00 0.00 O ATOM 295 CB CYS A 22 -1.623 -5.231 -0.285 1.00 0.00 C ATOM 296 SG CYS A 22 -0.214 -6.075 -1.046 1.00 0.00 S ATOM 0 H CYS A 22 -2.159 -3.160 0.862 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.268 -3.799 -1.890 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.376 -4.943 0.737 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.475 -5.908 -0.228 1.00 0.00 H new ATOM 301 N LEU A 23 -3.490 -3.892 -3.007 1.00 0.00 N ATOM 302 CA LEU A 23 -4.815 -4.059 -3.672 1.00 0.00 C ATOM 303 C LEU A 23 -4.851 -5.372 -4.463 1.00 0.00 C ATOM 304 O LEU A 23 -3.955 -6.187 -4.343 1.00 0.00 O ATOM 305 CB LEU A 23 -4.945 -2.841 -4.591 1.00 0.00 C ATOM 306 CG LEU A 23 -6.343 -2.234 -4.449 1.00 0.00 C ATOM 307 CD1 LEU A 23 -6.412 -1.404 -3.166 1.00 0.00 C ATOM 308 CD2 LEU A 23 -6.629 -1.335 -5.653 1.00 0.00 C ATOM 0 H LEU A 23 -2.741 -3.545 -3.606 1.00 0.00 H new ATOM 0 HA LEU A 23 -5.641 -4.113 -2.962 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -4.188 -2.099 -4.336 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -4.769 -3.134 -5.626 1.00 0.00 H new ATOM 0 HG LEU A 23 -7.084 -3.032 -4.404 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -7.408 -0.972 -3.065 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -6.205 -2.043 -2.308 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -5.672 -0.605 -3.210 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -7.624 -0.901 -5.555 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -5.888 -0.537 -5.695 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -6.579 -1.925 -6.568 1.00 0.00 H new ATOM 320 N SER A 24 -5.890 -5.568 -5.251 1.00 0.00 N ATOM 321 CA SER A 24 -6.064 -6.824 -6.069 1.00 0.00 C ATOM 322 C SER A 24 -4.756 -7.609 -6.233 1.00 0.00 C ATOM 323 O SER A 24 -4.658 -8.748 -5.817 1.00 0.00 O ATOM 324 CB SER A 24 -6.576 -6.343 -7.431 1.00 0.00 C ATOM 325 OG SER A 24 -7.852 -6.923 -7.689 1.00 0.00 O ATOM 0 H SER A 24 -6.645 -4.892 -5.365 1.00 0.00 H new ATOM 0 HA SER A 24 -6.751 -7.512 -5.577 1.00 0.00 H new ATOM 0 HB2 SER A 24 -6.650 -5.256 -7.441 1.00 0.00 H new ATOM 0 HB3 SER A 24 -5.872 -6.622 -8.215 1.00 0.00 H new ATOM 0 HG SER A 24 -8.182 -6.615 -8.559 1.00 0.00 H new ATOM 331 N GLY A 25 -3.755 -7.018 -6.828 1.00 0.00 N ATOM 332 CA GLY A 25 -2.472 -7.752 -7.003 1.00 0.00 C ATOM 333 C GLY A 25 -1.297 -6.779 -7.083 1.00 0.00 C ATOM 334 O GLY A 25 -0.515 -6.840 -8.004 1.00 0.00 O ATOM 0 H GLY A 25 -3.770 -6.067 -7.197 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -2.325 -8.440 -6.170 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -2.513 -8.355 -7.910 1.00 0.00 H new ATOM 338 N ILE A 26 -1.153 -5.888 -6.121 1.00 0.00 N ATOM 339 CA ILE A 26 0.001 -4.926 -6.147 1.00 0.00 C ATOM 340 C ILE A 26 -0.044 -3.979 -4.937 1.00 0.00 C ATOM 341 O ILE A 26 -1.100 -3.550 -4.504 1.00 0.00 O ATOM 342 CB ILE A 26 -0.126 -4.154 -7.483 1.00 0.00 C ATOM 343 CG1 ILE A 26 1.058 -4.509 -8.385 1.00 0.00 C ATOM 344 CG2 ILE A 26 -0.116 -2.638 -7.253 1.00 0.00 C ATOM 345 CD1 ILE A 26 0.700 -4.218 -9.843 1.00 0.00 C ATOM 0 H ILE A 26 -1.782 -5.787 -5.324 1.00 0.00 H new ATOM 0 HA ILE A 26 0.959 -5.443 -6.083 1.00 0.00 H new ATOM 0 HB ILE A 26 -1.071 -4.437 -7.947 1.00 0.00 H new ATOM 0 HG12 ILE A 26 1.936 -3.932 -8.094 1.00 0.00 H new ATOM 0 HG13 ILE A 26 1.315 -5.562 -8.267 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -0.207 -2.124 -8.210 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -0.953 -2.362 -6.612 1.00 0.00 H new ATOM 0 HG23 ILE A 26 0.819 -2.349 -6.773 1.00 0.00 H new ATOM 0 HD11 ILE A 26 1.545 -4.472 -10.483 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -0.165 -4.815 -10.131 1.00 0.00 H new ATOM 0 HD13 ILE A 26 0.465 -3.160 -9.956 1.00 0.00 H new ATOM 357 N CYS A 27 1.101 -3.657 -4.388 1.00 0.00 N ATOM 358 CA CYS A 27 1.137 -2.728 -3.219 1.00 0.00 C ATOM 359 C CYS A 27 0.978 -1.290 -3.715 1.00 0.00 C ATOM 360 O CYS A 27 1.862 -0.739 -4.333 1.00 0.00 O ATOM 361 CB CYS A 27 2.501 -2.931 -2.552 1.00 0.00 C ATOM 362 SG CYS A 27 2.290 -3.921 -1.049 1.00 0.00 S ATOM 0 H CYS A 27 2.011 -3.997 -4.699 1.00 0.00 H new ATOM 0 HA CYS A 27 0.332 -2.924 -2.510 1.00 0.00 H new ATOM 0 HB2 CYS A 27 3.184 -3.432 -3.239 1.00 0.00 H new ATOM 0 HB3 CYS A 27 2.946 -1.967 -2.307 1.00 0.00 H new ATOM 367 N ALA A 28 -0.147 -0.685 -3.479 1.00 0.00 N ATOM 368 CA ALA A 28 -0.354 0.714 -3.968 1.00 0.00 C ATOM 369 C ALA A 28 -0.319 1.721 -2.819 1.00 0.00 C ATOM 370 O ALA A 28 -0.675 1.399 -1.699 1.00 0.00 O ATOM 371 CB ALA A 28 -1.735 0.714 -4.620 1.00 0.00 C ATOM 0 H ALA A 28 -0.933 -1.091 -2.971 1.00 0.00 H new ATOM 0 HA ALA A 28 0.435 1.007 -4.660 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -1.956 1.710 -5.003 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -1.750 -0.002 -5.441 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -2.486 0.434 -3.881 1.00 0.00 H new HETATM 377 N HYP A 29 0.100 2.921 -3.141 1.00 0.00 N HETATM 378 CA HYP A 29 0.170 3.998 -2.127 1.00 0.00 C HETATM 379 C HYP A 29 -1.232 4.495 -1.736 1.00 0.00 C HETATM 380 O HYP A 29 -1.430 4.986 -0.645 1.00 0.00 O HETATM 381 CB HYP A 29 0.963 5.096 -2.826 1.00 0.00 C HETATM 382 CG HYP A 29 0.753 4.868 -4.291 1.00 0.00 C HETATM 383 CD HYP A 29 0.555 3.384 -4.462 1.00 0.00 C HETATM 384 OD1 HYP A 29 -0.372 5.603 -4.784 1.00 0.00 O HETATM 0 HD23 HYP A 29 1.481 2.891 -4.759 1.00 0.00 H new HETATM 0 HD22 HYP A 29 -0.183 3.168 -5.235 1.00 0.00 H new HETATM 0 HG HYP A 29 1.610 5.220 -4.865 1.00 0.00 H new HETATM 0 HD1 HYP A 29 -0.479 5.433 -5.743 1.00 0.00 H new HETATM 0 HB3 HYP A 29 0.612 6.084 -2.528 1.00 0.00 H new HETATM 0 HB2 HYP A 29 2.021 5.042 -2.568 1.00 0.00 H new HETATM 0 HA HYP A 29 0.629 3.667 -1.196 1.00 0.00 H new ATOM 392 N SER A 30 -2.198 4.377 -2.615 1.00 0.00 N ATOM 393 CA SER A 30 -3.585 4.847 -2.292 1.00 0.00 C ATOM 394 C SER A 30 -4.045 4.250 -0.955 1.00 0.00 C ATOM 395 O SER A 30 -4.144 3.043 -0.811 1.00 0.00 O ATOM 396 CB SER A 30 -4.464 4.342 -3.442 1.00 0.00 C ATOM 397 OG SER A 30 -3.996 3.066 -3.882 1.00 0.00 O ATOM 0 H SER A 30 -2.086 3.974 -3.545 1.00 0.00 H new ATOM 0 HA SER A 30 -3.639 5.931 -2.193 1.00 0.00 H new ATOM 0 HB2 SER A 30 -5.501 4.266 -3.114 1.00 0.00 H new ATOM 0 HB3 SER A 30 -4.442 5.053 -4.268 1.00 0.00 H new ATOM 0 HG SER A 30 -3.833 2.492 -3.105 1.00 0.00 H new ATOM 403 N THR A 31 -4.314 5.081 0.019 1.00 0.00 N ATOM 404 CA THR A 31 -4.752 4.567 1.351 1.00 0.00 C ATOM 405 C THR A 31 -6.286 4.617 1.475 1.00 0.00 C ATOM 406 O THR A 31 -7.005 4.477 0.499 1.00 0.00 O ATOM 407 CB THR A 31 -4.078 5.510 2.365 1.00 0.00 C ATOM 408 OG1 THR A 31 -4.542 6.838 2.154 1.00 0.00 O ATOM 409 CG2 THR A 31 -2.557 5.464 2.191 1.00 0.00 C ATOM 0 H THR A 31 -4.249 6.096 -0.051 1.00 0.00 H new ATOM 0 HA THR A 31 -4.473 3.526 1.512 1.00 0.00 H new ATOM 0 HB THR A 31 -4.330 5.190 3.376 1.00 0.00 H new ATOM 0 HG1 THR A 31 -4.116 7.440 2.799 1.00 0.00 H new ATOM 0 HG21 THR A 31 -2.088 6.134 2.912 1.00 0.00 H new ATOM 0 HG22 THR A 31 -2.202 4.447 2.357 1.00 0.00 H new ATOM 0 HG23 THR A 31 -2.297 5.779 1.180 1.00 0.00 H new ATOM 417 N ASN A 32 -6.783 4.819 2.668 1.00 0.00 N ATOM 418 CA ASN A 32 -8.266 4.877 2.881 1.00 0.00 C ATOM 419 C ASN A 32 -8.854 6.230 2.433 1.00 0.00 C ATOM 420 O ASN A 32 -10.048 6.438 2.522 1.00 0.00 O ATOM 421 CB ASN A 32 -8.449 4.697 4.393 1.00 0.00 C ATOM 422 CG ASN A 32 -9.882 4.244 4.698 1.00 0.00 C ATOM 423 OD1 ASN A 32 -10.125 3.075 4.916 1.00 0.00 O ATOM 424 ND2 ASN A 32 -10.845 5.122 4.725 1.00 0.00 N ATOM 0 H ASN A 32 -6.224 4.947 3.511 1.00 0.00 H new ATOM 0 HA ASN A 32 -8.782 4.115 2.297 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -7.738 3.961 4.768 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -8.238 5.635 4.907 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -11.800 4.826 4.929 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -10.644 6.105 4.542 1.00 0.00 H new ATOM 431 N TRP A 33 -8.040 7.152 1.967 1.00 0.00 N ATOM 432 CA TRP A 33 -8.590 8.482 1.538 1.00 0.00 C ATOM 433 C TRP A 33 -9.740 8.306 0.524 1.00 0.00 C ATOM 434 O TRP A 33 -10.683 9.074 0.520 1.00 0.00 O ATOM 435 CB TRP A 33 -7.401 9.272 0.951 1.00 0.00 C ATOM 436 CG TRP A 33 -6.951 8.717 -0.371 1.00 0.00 C ATOM 437 CD1 TRP A 33 -6.578 7.433 -0.608 1.00 0.00 C ATOM 438 CD2 TRP A 33 -6.797 9.423 -1.636 1.00 0.00 C ATOM 439 NE1 TRP A 33 -6.216 7.311 -1.941 1.00 0.00 N ATOM 440 CE2 TRP A 33 -6.339 8.509 -2.617 1.00 0.00 C ATOM 441 CE3 TRP A 33 -7.023 10.757 -2.025 1.00 0.00 C ATOM 442 CZ2 TRP A 33 -6.102 8.905 -3.931 1.00 0.00 C ATOM 443 CZ3 TRP A 33 -6.787 11.158 -3.348 1.00 0.00 C ATOM 444 CH2 TRP A 33 -6.331 10.234 -4.300 1.00 0.00 C ATOM 0 H TRP A 33 -7.031 7.044 1.866 1.00 0.00 H new ATOM 0 HA TRP A 33 -9.026 9.026 2.376 1.00 0.00 H new ATOM 0 HB2 TRP A 33 -7.686 10.317 0.827 1.00 0.00 H new ATOM 0 HB3 TRP A 33 -6.569 9.250 1.655 1.00 0.00 H new ATOM 0 HD1 TRP A 33 -6.565 6.637 0.122 1.00 0.00 H new ATOM 0 HE1 TRP A 33 -5.898 6.442 -2.370 1.00 0.00 H new ATOM 0 HE3 TRP A 33 -7.380 11.475 -1.301 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -5.744 8.192 -4.659 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 -6.957 12.185 -3.636 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -6.157 10.549 -5.318 1.00 0.00 H new ATOM 455 N ILE A 34 -9.687 7.294 -0.304 1.00 0.00 N ATOM 456 CA ILE A 34 -10.798 7.054 -1.282 1.00 0.00 C ATOM 457 C ILE A 34 -11.255 5.586 -1.209 1.00 0.00 C ATOM 458 O ILE A 34 -12.420 5.287 -1.361 1.00 0.00 O ATOM 459 CB ILE A 34 -10.230 7.374 -2.672 1.00 0.00 C ATOM 460 CG1 ILE A 34 -9.051 6.447 -2.995 1.00 0.00 C ATOM 461 CG2 ILE A 34 -9.760 8.830 -2.725 1.00 0.00 C ATOM 462 CD1 ILE A 34 -8.565 6.713 -4.421 1.00 0.00 C ATOM 0 H ILE A 34 -8.922 6.621 -0.347 1.00 0.00 H new ATOM 0 HA ILE A 34 -11.665 7.677 -1.063 1.00 0.00 H new ATOM 0 HB ILE A 34 -11.018 7.219 -3.409 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -8.240 6.614 -2.286 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -9.355 5.405 -2.892 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -9.359 9.047 -3.715 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -10.602 9.492 -2.522 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -8.984 8.989 -1.976 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -7.727 6.054 -4.649 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -9.377 6.524 -5.123 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -8.244 7.751 -4.508 1.00 0.00 H new ATOM 474 N LEU A 35 -10.337 4.677 -0.980 1.00 0.00 N ATOM 475 CA LEU A 35 -10.704 3.238 -0.896 1.00 0.00 C ATOM 476 C LEU A 35 -10.767 2.816 0.580 1.00 0.00 C ATOM 477 O LEU A 35 -9.747 2.654 1.221 1.00 0.00 O ATOM 478 CB LEU A 35 -9.577 2.512 -1.652 1.00 0.00 C ATOM 479 CG LEU A 35 -9.473 1.048 -1.203 1.00 0.00 C ATOM 480 CD1 LEU A 35 -9.508 0.129 -2.424 1.00 0.00 C ATOM 481 CD2 LEU A 35 -8.154 0.844 -0.454 1.00 0.00 C ATOM 0 H LEU A 35 -9.346 4.877 -0.848 1.00 0.00 H new ATOM 0 HA LEU A 35 -11.679 3.008 -1.325 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -9.766 2.555 -2.725 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -8.629 3.019 -1.475 1.00 0.00 H new ATOM 0 HG LEU A 35 -10.311 0.810 -0.549 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -9.434 -0.909 -2.100 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -10.444 0.275 -2.963 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -8.671 0.365 -3.081 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -8.075 -0.195 -0.133 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -7.320 1.084 -1.114 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -8.126 1.497 0.418 1.00 0.00 H new ATOM 493 N PRO A 36 -11.972 2.652 1.081 1.00 0.00 N ATOM 494 CA PRO A 36 -12.158 2.247 2.503 1.00 0.00 C ATOM 495 C PRO A 36 -11.791 0.764 2.694 1.00 0.00 C ATOM 496 O PRO A 36 -12.585 -0.021 3.180 1.00 0.00 O ATOM 497 CB PRO A 36 -13.649 2.480 2.746 1.00 0.00 C ATOM 498 CG PRO A 36 -14.286 2.388 1.391 1.00 0.00 C ATOM 499 CD PRO A 36 -13.257 2.824 0.383 1.00 0.00 C ATOM 0 HA PRO A 36 -11.526 2.803 3.196 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -14.059 1.733 3.426 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -13.827 3.455 3.200 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -14.614 1.368 1.189 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -15.170 3.024 1.338 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -13.303 2.217 -0.521 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -13.410 3.860 0.080 1.00 0.00 H new ATOM 507 N GLY A 37 -10.597 0.376 2.313 1.00 0.00 N ATOM 508 CA GLY A 37 -10.182 -1.050 2.464 1.00 0.00 C ATOM 509 C GLY A 37 -8.978 -1.167 3.404 1.00 0.00 C ATOM 510 O GLY A 37 -8.850 -2.133 4.135 1.00 0.00 O ATOM 0 H GLY A 37 -9.892 0.989 1.903 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -11.013 -1.636 2.855 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -9.930 -1.466 1.488 1.00 0.00 H new ATOM 514 N CYS A 38 -8.084 -0.204 3.401 1.00 0.00 N ATOM 515 CA CYS A 38 -6.894 -0.295 4.308 1.00 0.00 C ATOM 516 C CYS A 38 -6.689 1.011 5.086 1.00 0.00 C ATOM 517 O CYS A 38 -6.343 2.036 4.528 1.00 0.00 O ATOM 518 CB CYS A 38 -5.693 -0.580 3.394 1.00 0.00 C ATOM 519 SG CYS A 38 -5.770 0.437 1.894 1.00 0.00 S ATOM 0 H CYS A 38 -8.126 0.631 2.817 1.00 0.00 H new ATOM 0 HA CYS A 38 -7.025 -1.078 5.055 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -4.766 -0.376 3.930 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -5.679 -1.636 3.123 1.00 0.00 H new ATOM 524 N SER A 39 -6.891 0.969 6.375 1.00 0.00 N ATOM 525 CA SER A 39 -6.698 2.189 7.215 1.00 0.00 C ATOM 526 C SER A 39 -5.200 2.498 7.337 1.00 0.00 C ATOM 527 O SER A 39 -4.380 1.603 7.372 1.00 0.00 O ATOM 528 CB SER A 39 -7.285 1.831 8.583 1.00 0.00 C ATOM 529 OG SER A 39 -8.540 1.180 8.411 1.00 0.00 O ATOM 0 H SER A 39 -7.184 0.137 6.887 1.00 0.00 H new ATOM 0 HA SER A 39 -7.179 3.070 6.789 1.00 0.00 H new ATOM 0 HB2 SER A 39 -6.598 1.181 9.125 1.00 0.00 H new ATOM 0 HB3 SER A 39 -7.411 2.732 9.183 1.00 0.00 H new ATOM 0 HG SER A 39 -8.912 0.951 9.288 1.00 0.00 H new ATOM 535 N THR A 40 -4.837 3.754 7.396 1.00 0.00 N ATOM 536 CA THR A 40 -3.389 4.113 7.515 1.00 0.00 C ATOM 537 C THR A 40 -3.208 5.192 8.602 1.00 0.00 C ATOM 538 O THR A 40 -2.545 4.977 9.595 1.00 0.00 O ATOM 539 CB THR A 40 -2.977 4.643 6.125 1.00 0.00 C ATOM 540 OG1 THR A 40 -3.328 3.702 5.110 1.00 0.00 O ATOM 541 CG2 THR A 40 -1.463 4.860 6.085 1.00 0.00 C ATOM 0 H THR A 40 -5.479 4.546 7.367 1.00 0.00 H new ATOM 0 HA THR A 40 -2.772 3.263 7.806 1.00 0.00 H new ATOM 0 HB THR A 40 -3.498 5.584 5.946 1.00 0.00 H new ATOM 0 HG1 THR A 40 -2.696 3.774 4.365 1.00 0.00 H new ATOM 0 HG21 THR A 40 -1.175 5.234 5.103 1.00 0.00 H new ATOM 0 HG22 THR A 40 -1.179 5.586 6.847 1.00 0.00 H new ATOM 0 HG23 THR A 40 -0.955 3.915 6.277 1.00 0.00 H new ATOM 549 N SER A 41 -3.802 6.346 8.418 1.00 0.00 N ATOM 550 CA SER A 41 -3.681 7.439 9.431 1.00 0.00 C ATOM 551 C SER A 41 -4.721 8.526 9.138 1.00 0.00 C ATOM 552 O SER A 41 -4.681 9.168 8.107 1.00 0.00 O ATOM 553 CB SER A 41 -2.259 7.988 9.263 1.00 0.00 C ATOM 554 OG SER A 41 -1.889 8.705 10.439 1.00 0.00 O ATOM 0 H SER A 41 -4.370 6.578 7.603 1.00 0.00 H new ATOM 0 HA SER A 41 -3.856 7.089 10.449 1.00 0.00 H new ATOM 0 HB2 SER A 41 -1.560 7.171 9.086 1.00 0.00 H new ATOM 0 HB3 SER A 41 -2.210 8.643 8.393 1.00 0.00 H new ATOM 0 HG SER A 41 -2.658 8.759 11.044 1.00 0.00 H new ATOM 560 N SER A 42 -5.652 8.732 10.030 1.00 0.00 N ATOM 561 CA SER A 42 -6.696 9.772 9.793 1.00 0.00 C ATOM 562 C SER A 42 -6.709 10.809 10.926 1.00 0.00 C ATOM 563 O SER A 42 -7.756 11.264 11.342 1.00 0.00 O ATOM 564 CB SER A 42 -8.017 9.000 9.759 1.00 0.00 C ATOM 565 OG SER A 42 -7.901 7.899 8.863 1.00 0.00 O ATOM 0 H SER A 42 -5.735 8.226 10.912 1.00 0.00 H new ATOM 0 HA SER A 42 -6.515 10.326 8.872 1.00 0.00 H new ATOM 0 HB2 SER A 42 -8.268 8.644 10.758 1.00 0.00 H new ATOM 0 HB3 SER A 42 -8.826 9.657 9.441 1.00 0.00 H new ATOM 0 HG SER A 42 -8.746 7.404 8.842 1.00 0.00 H new ATOM 571 N PHE A 43 -5.557 11.190 11.422 1.00 0.00 N ATOM 572 CA PHE A 43 -5.514 12.202 12.528 1.00 0.00 C ATOM 573 C PHE A 43 -5.830 13.604 11.987 1.00 0.00 C ATOM 574 O PHE A 43 -6.630 14.325 12.555 1.00 0.00 O ATOM 575 CB PHE A 43 -4.089 12.138 13.091 1.00 0.00 C ATOM 576 CG PHE A 43 -3.905 10.845 13.857 1.00 0.00 C ATOM 577 CD1 PHE A 43 -4.686 10.585 14.989 1.00 0.00 C ATOM 578 CD2 PHE A 43 -2.956 9.905 13.429 1.00 0.00 C ATOM 579 CE1 PHE A 43 -4.520 9.383 15.694 1.00 0.00 C ATOM 580 CE2 PHE A 43 -2.790 8.708 14.135 1.00 0.00 C ATOM 581 CZ PHE A 43 -3.573 8.447 15.268 1.00 0.00 C ATOM 0 H PHE A 43 -4.648 10.847 11.112 1.00 0.00 H new ATOM 0 HA PHE A 43 -6.255 11.992 13.299 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -3.363 12.199 12.280 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -3.907 12.990 13.746 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -5.416 11.309 15.320 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -2.354 10.105 12.555 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -5.124 9.181 16.566 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -2.058 7.985 13.807 1.00 0.00 H new ATOM 0 HZ PHE A 43 -3.445 7.523 15.812 1.00 0.00 H new HETATM 591 N DPN A 44 -5.210 13.993 10.895 1.00 0.00 N HETATM 592 CA DPN A 44 -5.481 15.346 10.308 1.00 0.00 C HETATM 593 C DPN A 44 -4.577 15.573 9.084 1.00 0.00 C HETATM 594 O DPN A 44 -3.831 16.531 9.040 1.00 0.00 O HETATM 595 CB DPN A 44 -6.980 15.306 9.940 1.00 0.00 C HETATM 596 CG DPN A 44 -7.259 15.931 8.582 1.00 0.00 C HETATM 597 CD1 DPN A 44 -7.410 17.316 8.463 1.00 0.00 C HETATM 598 CD2 DPN A 44 -7.387 15.115 7.457 1.00 0.00 C HETATM 599 CE1 DPN A 44 -7.683 17.884 7.214 1.00 0.00 C HETATM 600 CE2 DPN A 44 -7.665 15.682 6.210 1.00 0.00 C HETATM 601 CZ DPN A 44 -7.813 17.067 6.089 1.00 0.00 C HETATM 0 HZ DPN A 44 -8.030 17.509 5.117 1.00 0.00 H new HETATM 0 HE2 DPN A 44 -7.766 15.044 5.332 1.00 0.00 H new HETATM 0 HE1 DPN A 44 -7.794 18.964 7.119 1.00 0.00 H new HETATM 0 HD2 DPN A 44 -7.270 14.035 7.551 1.00 0.00 H new HETATM 0 HD1 DPN A 44 -7.315 17.953 9.343 1.00 0.00 H new HETATM 0 HB3 DPN A 44 -7.324 14.272 9.939 1.00 0.00 H new HETATM 0 HB2 DPN A 44 -7.553 15.831 10.704 1.00 0.00 H new HETATM 0 HA DPN A 44 -5.267 16.171 10.987 1.00 0.00 H new HETATM 0 H DPN A 44 -4.509 13.385 10.472 1.00 0.00 H new ATOM 611 N LYS A 45 -4.615 14.685 8.114 1.00 0.00 N ATOM 612 CA LYS A 45 -3.737 14.835 6.900 1.00 0.00 C ATOM 613 C LYS A 45 -3.760 16.276 6.356 1.00 0.00 C ATOM 614 O LYS A 45 -4.781 16.936 6.351 1.00 0.00 O ATOM 615 CB LYS A 45 -4.311 13.863 5.858 1.00 0.00 C ATOM 616 CG LYS A 45 -3.249 13.571 4.789 1.00 0.00 C ATOM 617 CD LYS A 45 -3.758 14.028 3.413 1.00 0.00 C ATOM 618 CE LYS A 45 -2.695 13.765 2.336 1.00 0.00 C ATOM 619 NZ LYS A 45 -1.593 14.728 2.615 1.00 0.00 N ATOM 0 H LYS A 45 -5.216 13.861 8.109 1.00 0.00 H new ATOM 0 HA LYS A 45 -2.696 14.617 7.141 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -4.620 12.936 6.341 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -5.199 14.293 5.395 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -2.321 14.088 5.034 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -3.024 12.505 4.768 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -4.677 13.498 3.163 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -4.001 15.090 3.442 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -2.337 12.736 2.382 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -3.104 13.916 1.337 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -1.127 14.991 1.723 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -1.983 15.580 3.066 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -0.899 14.286 3.251 1.00 0.00 H new ATOM 633 N ILE A 46 -2.636 16.748 5.887 1.00 0.00 N ATOM 634 CA ILE A 46 -2.567 18.131 5.329 1.00 0.00 C ATOM 635 C ILE A 46 -2.272 18.074 3.815 1.00 0.00 C ATOM 636 O ILE A 46 -1.824 19.061 3.267 1.00 0.00 O ATOM 637 CB ILE A 46 -1.427 18.804 6.112 1.00 0.00 C ATOM 638 CG1 ILE A 46 -1.483 20.324 5.906 1.00 0.00 C ATOM 639 CG2 ILE A 46 -0.070 18.268 5.640 1.00 0.00 C ATOM 640 CD1 ILE A 46 -0.422 20.989 6.780 1.00 0.00 C ATOM 641 OXT ILE A 46 -2.506 17.035 3.224 1.00 0.00 O ATOM 0 H ILE A 46 -1.757 16.232 5.866 1.00 0.00 H new ATOM 0 HA ILE A 46 -3.500 18.685 5.432 1.00 0.00 H new ATOM 0 HB ILE A 46 -1.546 18.578 7.172 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -1.312 20.567 4.857 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -2.472 20.702 6.164 1.00 0.00 H new ATOM 0 HG21 ILE A 46 0.728 18.753 6.202 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -0.027 17.191 5.804 1.00 0.00 H new ATOM 0 HG23 ILE A 46 0.055 18.479 4.578 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -0.458 22.069 6.637 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -0.614 20.755 7.827 1.00 0.00 H new ATOM 0 HD13 ILE A 46 0.564 20.618 6.500 1.00 0.00 H new TER 653 ILE A 46