USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 212 hydrogens (7 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 7 NVA HD3 : A 7 NVA CD : A 8 CYS N :(H bumps) USER MOD NoAdj-H: A 7 NVA HD1 : A 7 NVA CD : A 8 CYS SG :(H bumps) USER MOD NoAdj-H: A 7 NVA H2 : A 7 NVA N : A 6 PHE C :(H bumps) USER MOD NoAdj-H: A 7 NVA H : A 7 NVA N : A 6 PHE C :(H bumps) USER MOD NoAdj-H: A 8 CYS H : A 8 CYS N : A 7 NVA CD :(H bumps) USER MOD NoAdj-H: A 22 HIS HE2 : A 22 HIS NE2 : A 29 ZNZN :(H bumps) USER MOD NoAdj-H: A 26 HIS HE2 : A 26 HIS NE2 : A 29 ZNZN :(H bumps) USER MOD Single : A 3 GLN : amide:sc= -0.803 K(o=-0.8,f=-0.035) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= -0.0773 X(o=-0.077,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 99:sc= 0.00707 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 2 23.043 -0.894 7.944 1.00 0.00 N ATOM 2 CA PHE A 2 22.075 0.193 8.266 1.00 0.00 C ATOM 3 C PHE A 2 20.650 -0.212 7.851 1.00 0.00 C ATOM 4 O PHE A 2 20.030 -1.054 8.471 1.00 0.00 O ATOM 5 CB PHE A 2 22.545 1.402 7.455 1.00 0.00 C ATOM 6 CG PHE A 2 23.915 1.841 7.909 1.00 0.00 C ATOM 7 CD1 PHE A 2 24.066 2.559 9.100 1.00 0.00 C ATOM 8 CD2 PHE A 2 25.033 1.545 7.125 1.00 0.00 C ATOM 9 CE1 PHE A 2 25.339 2.978 9.505 1.00 0.00 C ATOM 10 CE2 PHE A 2 26.303 1.967 7.529 1.00 0.00 C ATOM 11 CZ PHE A 2 26.456 2.682 8.718 1.00 0.00 C ATOM 0 HA PHE A 2 22.043 0.406 9.335 1.00 0.00 H new ATOM 0 HB2 PHE A 2 22.570 1.149 6.395 1.00 0.00 H new ATOM 0 HB3 PHE A 2 21.837 2.222 7.570 1.00 0.00 H new ATOM 0 HD1 PHE A 2 23.202 2.790 9.706 1.00 0.00 H new ATOM 0 HD2 PHE A 2 24.916 0.990 6.206 1.00 0.00 H new ATOM 0 HE1 PHE A 2 25.458 3.530 10.426 1.00 0.00 H new ATOM 0 HE2 PHE A 2 27.166 1.740 6.921 1.00 0.00 H new ATOM 0 HZ PHE A 2 27.438 3.007 9.030 1.00 0.00 H new ATOM 21 N GLN A 3 20.126 0.383 6.807 1.00 0.00 N ATOM 22 CA GLN A 3 18.749 0.040 6.351 1.00 0.00 C ATOM 23 C GLN A 3 18.405 0.858 5.102 1.00 0.00 C ATOM 24 O GLN A 3 18.916 1.943 4.908 1.00 0.00 O ATOM 25 CB GLN A 3 17.836 0.425 7.516 1.00 0.00 C ATOM 26 CG GLN A 3 16.385 0.104 7.155 1.00 0.00 C ATOM 27 CD GLN A 3 15.617 -0.280 8.421 1.00 0.00 C ATOM 28 OE1 GLN A 3 14.644 -1.005 8.359 1.00 0.00 O ATOM 29 NE2 GLN A 3 16.016 0.179 9.576 1.00 0.00 N ATOM 0 H GLN A 3 20.598 1.095 6.250 1.00 0.00 H new ATOM 0 HA GLN A 3 18.643 -1.013 6.089 1.00 0.00 H new ATOM 0 HB2 GLN A 3 18.127 -0.119 8.415 1.00 0.00 H new ATOM 0 HB3 GLN A 3 17.940 1.487 7.738 1.00 0.00 H new ATOM 0 HG2 GLN A 3 15.918 0.967 6.681 1.00 0.00 H new ATOM 0 HG3 GLN A 3 16.351 -0.713 6.434 1.00 0.00 H new ATOM 0 HE21 GLN A 3 16.833 0.788 9.628 1.00 0.00 H new ATOM 0 HE22 GLN A 3 15.511 -0.071 10.426 1.00 0.00 H new ATOM 38 N CYS A 4 17.539 0.367 4.260 1.00 0.00 N ATOM 39 CA CYS A 4 17.174 1.150 3.044 1.00 0.00 C ATOM 40 C CYS A 4 15.900 1.959 3.301 1.00 0.00 C ATOM 41 O CYS A 4 15.147 1.679 4.212 1.00 0.00 O ATOM 42 CB CYS A 4 16.926 0.118 1.947 1.00 0.00 C ATOM 43 SG CYS A 4 16.456 0.976 0.423 1.00 0.00 S ATOM 0 H CYS A 4 17.071 -0.534 4.358 1.00 0.00 H new ATOM 0 HA CYS A 4 17.959 1.854 2.767 1.00 0.00 H new ATOM 0 HB2 CYS A 4 17.823 -0.478 1.782 1.00 0.00 H new ATOM 0 HB3 CYS A 4 16.137 -0.571 2.250 1.00 0.00 H new ATOM 48 N THR A 5 15.651 2.952 2.495 1.00 0.00 N ATOM 49 CA THR A 5 14.423 3.775 2.679 1.00 0.00 C ATOM 50 C THR A 5 14.082 4.482 1.370 1.00 0.00 C ATOM 51 O THR A 5 13.638 5.612 1.353 1.00 0.00 O ATOM 52 CB THR A 5 14.774 4.788 3.769 1.00 0.00 C ATOM 53 OG1 THR A 5 16.185 4.934 3.840 1.00 0.00 O ATOM 54 CG2 THR A 5 14.241 4.297 5.116 1.00 0.00 C ATOM 0 H THR A 5 16.246 3.230 1.715 1.00 0.00 H new ATOM 0 HA THR A 5 13.556 3.177 2.959 1.00 0.00 H new ATOM 0 HB THR A 5 14.320 5.750 3.531 1.00 0.00 H new ATOM 0 HG1 THR A 5 16.412 5.584 4.537 1.00 0.00 H new ATOM 0 HG21 THR A 5 14.492 5.020 5.892 1.00 0.00 H new ATOM 0 HG22 THR A 5 13.158 4.186 5.060 1.00 0.00 H new ATOM 0 HG23 THR A 5 14.693 3.335 5.357 1.00 0.00 H new ATOM 62 N PHE A 6 14.300 3.818 0.273 1.00 0.00 N ATOM 63 CA PHE A 6 14.008 4.433 -1.049 1.00 0.00 C ATOM 64 C PHE A 6 13.124 3.516 -1.893 1.00 0.00 C ATOM 65 O PHE A 6 13.240 2.308 -1.848 1.00 0.00 O ATOM 66 CB PHE A 6 15.372 4.580 -1.712 1.00 0.00 C ATOM 67 CG PHE A 6 15.187 5.031 -3.141 1.00 0.00 C ATOM 68 CD1 PHE A 6 14.948 4.086 -4.147 1.00 0.00 C ATOM 69 CD2 PHE A 6 15.253 6.392 -3.460 1.00 0.00 C ATOM 70 CE1 PHE A 6 14.776 4.504 -5.472 1.00 0.00 C ATOM 71 CE2 PHE A 6 15.081 6.809 -4.786 1.00 0.00 C ATOM 72 CZ PHE A 6 14.842 5.865 -5.792 1.00 0.00 C ATOM 0 H PHE A 6 14.671 2.869 0.235 1.00 0.00 H new ATOM 0 HA PHE A 6 13.478 5.380 -0.947 1.00 0.00 H new ATOM 0 HB2 PHE A 6 15.978 5.303 -1.166 1.00 0.00 H new ATOM 0 HB3 PHE A 6 15.907 3.630 -1.685 1.00 0.00 H new ATOM 0 HD1 PHE A 6 14.896 3.036 -3.901 1.00 0.00 H new ATOM 0 HD2 PHE A 6 15.436 7.120 -2.684 1.00 0.00 H new ATOM 0 HE1 PHE A 6 14.592 3.776 -6.248 1.00 0.00 H new ATOM 0 HE2 PHE A 6 15.133 7.859 -5.033 1.00 0.00 H new ATOM 0 HZ PHE A 6 14.709 6.187 -6.814 1.00 0.00 H new HETATM 82 N NVA A 7 12.259 4.085 -2.685 1.00 0.00 N HETATM 83 CA NVA A 7 11.390 3.248 -3.557 1.00 0.00 C HETATM 84 CB NVA A 7 12.348 2.652 -4.585 1.00 0.00 C HETATM 85 CG NVA A 7 11.659 1.546 -5.416 1.00 0.00 C HETATM 86 CD NVA A 7 10.212 1.298 -4.948 1.00 0.00 C HETATM 87 C NVA A 7 10.752 2.110 -2.772 1.00 0.00 C HETATM 88 O NVA A 7 10.678 2.131 -1.560 1.00 0.00 O HETATM 0 HG3 NVA A 7 11.657 1.830 -6.468 1.00 0.00 H new HETATM 0 HG2 NVA A 7 12.231 0.621 -5.336 1.00 0.00 H new HETATM 0 HD2 NVA A 7 9.633 2.216 -5.053 1.00 0.00 H new HETATM 0 HB3 NVA A 7 12.708 3.438 -5.249 1.00 0.00 H new HETATM 0 HB2 NVA A 7 13.220 2.239 -4.077 1.00 0.00 H new HETATM 0 HA NVA A 7 10.582 3.835 -3.993 1.00 0.00 H new ATOM 96 N CYS A 8 10.320 1.096 -3.471 1.00 0.00 N ATOM 97 CA CYS A 8 9.716 -0.077 -2.785 1.00 0.00 C ATOM 98 C CYS A 8 10.835 -1.038 -2.383 1.00 0.00 C ATOM 99 O CYS A 8 10.633 -1.967 -1.626 1.00 0.00 O ATOM 100 CB CYS A 8 8.793 -0.721 -3.820 1.00 0.00 C ATOM 101 SG CYS A 8 9.243 -0.137 -5.473 1.00 0.00 S ATOM 0 HA CYS A 8 9.166 0.192 -1.883 1.00 0.00 H new ATOM 0 HB2 CYS A 8 8.875 -1.807 -3.771 1.00 0.00 H new ATOM 0 HB3 CYS A 8 7.755 -0.470 -3.604 1.00 0.00 H new ATOM 105 N CYS A 9 12.023 -0.805 -2.880 1.00 0.00 N ATOM 106 CA CYS A 9 13.169 -1.683 -2.526 1.00 0.00 C ATOM 107 C CYS A 9 13.275 -1.776 -1.008 1.00 0.00 C ATOM 108 O CYS A 9 13.177 -2.841 -0.431 1.00 0.00 O ATOM 109 CB CYS A 9 14.398 -0.974 -3.109 1.00 0.00 C ATOM 110 SG CYS A 9 15.907 -1.620 -2.338 1.00 0.00 S ATOM 0 H CYS A 9 12.245 -0.041 -3.518 1.00 0.00 H new ATOM 0 HA CYS A 9 13.067 -2.697 -2.912 1.00 0.00 H new ATOM 0 HB2 CYS A 9 14.438 -1.124 -4.188 1.00 0.00 H new ATOM 0 HB3 CYS A 9 14.324 0.100 -2.939 1.00 0.00 H new ATOM 115 N GLY A 10 13.469 -0.657 -0.367 1.00 0.00 N ATOM 116 CA GLY A 10 13.581 -0.651 1.123 1.00 0.00 C ATOM 117 C GLY A 10 14.354 -1.888 1.596 1.00 0.00 C ATOM 118 O GLY A 10 13.941 -2.577 2.508 1.00 0.00 O ATOM 0 H GLY A 10 13.555 0.258 -0.810 1.00 0.00 H new ATOM 0 HA2 GLY A 10 14.090 0.254 1.454 1.00 0.00 H new ATOM 0 HA3 GLY A 10 12.587 -0.640 1.571 1.00 0.00 H new ATOM 122 N LYS A 11 15.472 -2.173 0.984 1.00 0.00 N ATOM 123 CA LYS A 11 16.270 -3.364 1.400 1.00 0.00 C ATOM 124 C LYS A 11 16.901 -3.132 2.775 1.00 0.00 C ATOM 125 O LYS A 11 16.629 -2.154 3.442 1.00 0.00 O ATOM 126 CB LYS A 11 17.355 -3.504 0.331 1.00 0.00 C ATOM 127 CG LYS A 11 17.058 -4.725 -0.541 1.00 0.00 C ATOM 128 CD LYS A 11 18.068 -5.832 -0.231 1.00 0.00 C ATOM 129 CE LYS A 11 18.922 -6.107 -1.471 1.00 0.00 C ATOM 130 NZ LYS A 11 18.547 -7.483 -1.898 1.00 0.00 N ATOM 0 H LYS A 11 15.868 -1.633 0.214 1.00 0.00 H new ATOM 0 HA LYS A 11 15.656 -4.261 1.483 1.00 0.00 H new ATOM 0 HB2 LYS A 11 17.392 -2.605 -0.284 1.00 0.00 H new ATOM 0 HB3 LYS A 11 18.333 -3.609 0.802 1.00 0.00 H new ATOM 0 HG2 LYS A 11 16.045 -5.080 -0.355 1.00 0.00 H new ATOM 0 HG3 LYS A 11 17.112 -4.454 -1.595 1.00 0.00 H new ATOM 0 HD2 LYS A 11 18.704 -5.535 0.603 1.00 0.00 H new ATOM 0 HD3 LYS A 11 17.547 -6.740 0.073 1.00 0.00 H new ATOM 0 HE2 LYS A 11 18.721 -5.381 -2.258 1.00 0.00 H new ATOM 0 HE3 LYS A 11 19.985 -6.041 -1.241 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 19.092 -7.744 -2.745 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 18.756 -8.154 -1.131 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 17.531 -7.514 -2.117 1.00 0.00 H new ATOM 144 N ARG A 12 17.742 -4.029 3.204 1.00 0.00 N ATOM 145 CA ARG A 12 18.393 -3.865 4.536 1.00 0.00 C ATOM 146 C ARG A 12 19.905 -3.686 4.366 1.00 0.00 C ATOM 147 O ARG A 12 20.531 -4.347 3.561 1.00 0.00 O ATOM 148 CB ARG A 12 18.087 -5.160 5.288 1.00 0.00 C ATOM 149 CG ARG A 12 18.389 -4.971 6.776 1.00 0.00 C ATOM 150 CD ARG A 12 17.088 -4.681 7.529 1.00 0.00 C ATOM 151 NE ARG A 12 17.216 -5.419 8.816 1.00 0.00 N ATOM 152 CZ ARG A 12 18.206 -5.154 9.624 1.00 0.00 C ATOM 153 NH1 ARG A 12 18.719 -3.955 9.656 1.00 0.00 N ATOM 154 NH2 ARG A 12 18.682 -6.088 10.402 1.00 0.00 N ATOM 0 H ARG A 12 18.008 -4.870 2.691 1.00 0.00 H new ATOM 0 HA ARG A 12 18.027 -2.988 5.070 1.00 0.00 H new ATOM 0 HB2 ARG A 12 17.041 -5.434 5.151 1.00 0.00 H new ATOM 0 HB3 ARG A 12 18.686 -5.977 4.886 1.00 0.00 H new ATOM 0 HG2 ARG A 12 18.862 -5.867 7.178 1.00 0.00 H new ATOM 0 HG3 ARG A 12 19.092 -4.150 6.914 1.00 0.00 H new ATOM 0 HD2 ARG A 12 16.960 -3.612 7.698 1.00 0.00 H new ATOM 0 HD3 ARG A 12 16.220 -5.021 6.964 1.00 0.00 H new ATOM 0 HE ARG A 12 16.530 -6.131 9.066 1.00 0.00 H new ATOM 0 HH11 ARG A 12 18.346 -3.224 9.049 1.00 0.00 H new ATOM 0 HH12 ARG A 12 19.493 -3.748 10.288 1.00 0.00 H new ATOM 0 HH21 ARG A 12 18.280 -7.025 10.378 1.00 0.00 H new ATOM 0 HH22 ARG A 12 19.456 -5.881 11.033 1.00 0.00 H new ATOM 168 N PHE A 13 20.497 -2.799 5.121 1.00 0.00 N ATOM 169 CA PHE A 13 21.967 -2.585 5.002 1.00 0.00 C ATOM 170 C PHE A 13 22.685 -3.189 6.209 1.00 0.00 C ATOM 171 O PHE A 13 22.223 -3.097 7.329 1.00 0.00 O ATOM 172 CB PHE A 13 22.152 -1.068 4.961 1.00 0.00 C ATOM 173 CG PHE A 13 21.355 -0.487 3.814 1.00 0.00 C ATOM 174 CD1 PHE A 13 20.961 -1.305 2.746 1.00 0.00 C ATOM 175 CD2 PHE A 13 21.014 0.870 3.816 1.00 0.00 C ATOM 176 CE1 PHE A 13 20.228 -0.765 1.685 1.00 0.00 C ATOM 177 CE2 PHE A 13 20.281 1.410 2.754 1.00 0.00 C ATOM 178 CZ PHE A 13 19.888 0.593 1.688 1.00 0.00 C ATOM 0 H PHE A 13 20.027 -2.215 5.813 1.00 0.00 H new ATOM 0 HA PHE A 13 22.384 -3.062 4.115 1.00 0.00 H new ATOM 0 HB2 PHE A 13 21.826 -0.627 5.903 1.00 0.00 H new ATOM 0 HB3 PHE A 13 23.208 -0.824 4.843 1.00 0.00 H new ATOM 0 HD1 PHE A 13 21.224 -2.353 2.743 1.00 0.00 H new ATOM 0 HD2 PHE A 13 21.317 1.501 4.638 1.00 0.00 H new ATOM 0 HE1 PHE A 13 19.924 -1.396 0.863 1.00 0.00 H new ATOM 0 HE2 PHE A 13 20.018 2.458 2.757 1.00 0.00 H new ATOM 0 HZ PHE A 13 19.323 1.010 0.868 1.00 0.00 H new ATOM 188 N SER A 14 23.809 -3.812 5.990 1.00 0.00 N ATOM 189 CA SER A 14 24.555 -4.428 7.126 1.00 0.00 C ATOM 190 C SER A 14 25.680 -3.499 7.591 1.00 0.00 C ATOM 191 O SER A 14 25.994 -3.430 8.763 1.00 0.00 O ATOM 192 CB SER A 14 25.131 -5.725 6.561 1.00 0.00 C ATOM 193 OG SER A 14 24.570 -6.830 7.259 1.00 0.00 O ATOM 0 H SER A 14 24.244 -3.922 5.074 1.00 0.00 H new ATOM 0 HA SER A 14 23.916 -4.606 7.991 1.00 0.00 H new ATOM 0 HB2 SER A 14 24.909 -5.802 5.497 1.00 0.00 H new ATOM 0 HB3 SER A 14 26.216 -5.729 6.662 1.00 0.00 H new ATOM 0 HG SER A 14 24.936 -7.665 6.898 1.00 0.00 H new ATOM 199 N LEU A 15 26.290 -2.788 6.684 1.00 0.00 N ATOM 200 CA LEU A 15 27.396 -1.868 7.078 1.00 0.00 C ATOM 201 C LEU A 15 27.615 -0.809 5.995 1.00 0.00 C ATOM 202 O LEU A 15 27.022 -0.857 4.936 1.00 0.00 O ATOM 203 CB LEU A 15 28.627 -2.766 7.209 1.00 0.00 C ATOM 204 CG LEU A 15 29.612 -2.150 8.203 1.00 0.00 C ATOM 205 CD1 LEU A 15 29.550 -2.914 9.527 1.00 0.00 C ATOM 206 CD2 LEU A 15 31.030 -2.235 7.633 1.00 0.00 C ATOM 0 H LEU A 15 26.072 -2.803 5.688 1.00 0.00 H new ATOM 0 HA LEU A 15 27.180 -1.333 8.003 1.00 0.00 H new ATOM 0 HB2 LEU A 15 28.330 -3.759 7.545 1.00 0.00 H new ATOM 0 HB3 LEU A 15 29.105 -2.888 6.237 1.00 0.00 H new ATOM 0 HG LEU A 15 29.349 -1.106 8.374 1.00 0.00 H new ATOM 0 HD11 LEU A 15 30.253 -2.474 10.234 1.00 0.00 H new ATOM 0 HD12 LEU A 15 28.541 -2.855 9.934 1.00 0.00 H new ATOM 0 HD13 LEU A 15 29.813 -3.958 9.357 1.00 0.00 H new ATOM 0 HD21 LEU A 15 31.733 -1.796 8.341 1.00 0.00 H new ATOM 0 HD22 LEU A 15 31.291 -3.279 7.462 1.00 0.00 H new ATOM 0 HD23 LEU A 15 31.076 -1.690 6.690 1.00 0.00 H new ATOM 218 N ASP A 16 28.458 0.151 6.257 1.00 0.00 N ATOM 219 CA ASP A 16 28.713 1.218 5.249 1.00 0.00 C ATOM 220 C ASP A 16 29.039 0.594 3.892 1.00 0.00 C ATOM 221 O ASP A 16 28.521 0.999 2.871 1.00 0.00 O ATOM 222 CB ASP A 16 29.911 1.991 5.794 1.00 0.00 C ATOM 223 CG ASP A 16 30.440 2.944 4.720 1.00 0.00 C ATOM 224 OD1 ASP A 16 29.811 3.039 3.679 1.00 0.00 O ATOM 225 OD2 ASP A 16 31.465 3.562 4.958 1.00 0.00 O ATOM 0 H ASP A 16 28.982 0.243 7.127 1.00 0.00 H new ATOM 0 HA ASP A 16 27.848 1.864 5.096 1.00 0.00 H new ATOM 0 HB2 ASP A 16 29.620 2.553 6.682 1.00 0.00 H new ATOM 0 HB3 ASP A 16 30.696 1.298 6.098 1.00 0.00 H new ATOM 230 N PHE A 17 29.888 -0.392 3.868 1.00 0.00 N ATOM 231 CA PHE A 17 30.225 -1.034 2.568 1.00 0.00 C ATOM 232 C PHE A 17 28.935 -1.398 1.832 1.00 0.00 C ATOM 233 O PHE A 17 28.659 -0.898 0.761 1.00 0.00 O ATOM 234 CB PHE A 17 31.015 -2.287 2.929 1.00 0.00 C ATOM 235 CG PHE A 17 31.709 -2.820 1.697 1.00 0.00 C ATOM 236 CD1 PHE A 17 32.893 -2.223 1.247 1.00 0.00 C ATOM 237 CD2 PHE A 17 31.167 -3.910 1.006 1.00 0.00 C ATOM 238 CE1 PHE A 17 33.535 -2.717 0.106 1.00 0.00 C ATOM 239 CE2 PHE A 17 31.810 -4.404 -0.136 1.00 0.00 C ATOM 240 CZ PHE A 17 32.994 -3.807 -0.586 1.00 0.00 C ATOM 0 H PHE A 17 30.361 -0.780 4.685 1.00 0.00 H new ATOM 0 HA PHE A 17 30.800 -0.379 1.913 1.00 0.00 H new ATOM 0 HB2 PHE A 17 31.749 -2.057 3.701 1.00 0.00 H new ATOM 0 HB3 PHE A 17 30.347 -3.045 3.339 1.00 0.00 H new ATOM 0 HD1 PHE A 17 33.310 -1.382 1.780 1.00 0.00 H new ATOM 0 HD2 PHE A 17 30.254 -4.370 1.353 1.00 0.00 H new ATOM 0 HE1 PHE A 17 34.448 -2.257 -0.241 1.00 0.00 H new ATOM 0 HE2 PHE A 17 31.393 -5.245 -0.669 1.00 0.00 H new ATOM 0 HZ PHE A 17 33.490 -4.187 -1.467 1.00 0.00 H new ATOM 250 N ASN A 18 28.134 -2.251 2.409 1.00 0.00 N ATOM 251 CA ASN A 18 26.854 -2.627 1.749 1.00 0.00 C ATOM 252 C ASN A 18 25.906 -1.425 1.762 1.00 0.00 C ATOM 253 O ASN A 18 24.941 -1.370 1.026 1.00 0.00 O ATOM 254 CB ASN A 18 26.288 -3.769 2.593 1.00 0.00 C ATOM 255 CG ASN A 18 27.028 -5.066 2.260 1.00 0.00 C ATOM 256 OD1 ASN A 18 27.603 -5.692 3.128 1.00 0.00 O ATOM 257 ND2 ASN A 18 27.038 -5.499 1.028 1.00 0.00 N ATOM 0 H ASN A 18 28.311 -2.702 3.307 1.00 0.00 H new ATOM 0 HA ASN A 18 26.988 -2.928 0.710 1.00 0.00 H new ATOM 0 HB2 ASN A 18 26.395 -3.539 3.653 1.00 0.00 H new ATOM 0 HB3 ASN A 18 25.222 -3.886 2.398 1.00 0.00 H new ATOM 0 HD21 ASN A 18 27.528 -6.362 0.795 1.00 0.00 H new ATOM 0 HD22 ASN A 18 26.555 -4.974 0.299 1.00 0.00 H new ATOM 264 N LEU A 19 26.185 -0.458 2.595 1.00 0.00 N ATOM 265 CA LEU A 19 25.315 0.750 2.663 1.00 0.00 C ATOM 266 C LEU A 19 25.441 1.558 1.371 1.00 0.00 C ATOM 267 O LEU A 19 24.461 1.881 0.730 1.00 0.00 O ATOM 268 CB LEU A 19 25.850 1.559 3.844 1.00 0.00 C ATOM 269 CG LEU A 19 24.905 2.725 4.137 1.00 0.00 C ATOM 270 CD1 LEU A 19 25.066 3.790 3.049 1.00 0.00 C ATOM 271 CD2 LEU A 19 23.458 2.225 4.139 1.00 0.00 C ATOM 0 H LEU A 19 26.981 -0.454 3.233 1.00 0.00 H new ATOM 0 HA LEU A 19 24.263 0.494 2.785 1.00 0.00 H new ATOM 0 HB2 LEU A 19 25.941 0.921 4.723 1.00 0.00 H new ATOM 0 HB3 LEU A 19 26.848 1.934 3.618 1.00 0.00 H new ATOM 0 HG LEU A 19 25.145 3.151 5.111 1.00 0.00 H new ATOM 0 HD11 LEU A 19 24.394 4.624 3.254 1.00 0.00 H new ATOM 0 HD12 LEU A 19 26.096 4.148 3.040 1.00 0.00 H new ATOM 0 HD13 LEU A 19 24.823 3.358 2.078 1.00 0.00 H new ATOM 0 HD21 LEU A 19 22.786 3.057 4.348 1.00 0.00 H new ATOM 0 HD22 LEU A 19 23.218 1.801 3.164 1.00 0.00 H new ATOM 0 HD23 LEU A 19 23.338 1.460 4.907 1.00 0.00 H new ATOM 283 N LYS A 20 26.644 1.886 0.983 1.00 0.00 N ATOM 284 CA LYS A 20 26.829 2.671 -0.269 1.00 0.00 C ATOM 285 C LYS A 20 26.757 1.739 -1.477 1.00 0.00 C ATOM 286 O LYS A 20 26.226 2.088 -2.512 1.00 0.00 O ATOM 287 CB LYS A 20 28.220 3.295 -0.148 1.00 0.00 C ATOM 288 CG LYS A 20 28.323 4.498 -1.087 1.00 0.00 C ATOM 289 CD LYS A 20 29.773 4.985 -1.134 1.00 0.00 C ATOM 290 CE LYS A 20 30.141 5.356 -2.573 1.00 0.00 C ATOM 291 NZ LYS A 20 30.456 6.811 -2.526 1.00 0.00 N ATOM 0 H LYS A 20 27.503 1.645 1.477 1.00 0.00 H new ATOM 0 HA LYS A 20 26.059 3.431 -0.403 1.00 0.00 H new ATOM 0 HB2 LYS A 20 28.402 3.606 0.881 1.00 0.00 H new ATOM 0 HB3 LYS A 20 28.984 2.559 -0.398 1.00 0.00 H new ATOM 0 HG2 LYS A 20 27.988 4.222 -2.087 1.00 0.00 H new ATOM 0 HG3 LYS A 20 27.670 5.299 -0.742 1.00 0.00 H new ATOM 0 HD2 LYS A 20 29.899 5.849 -0.481 1.00 0.00 H new ATOM 0 HD3 LYS A 20 30.441 4.207 -0.766 1.00 0.00 H new ATOM 0 HE2 LYS A 20 30.996 4.778 -2.924 1.00 0.00 H new ATOM 0 HE3 LYS A 20 29.317 5.152 -3.256 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 30.718 7.140 -3.477 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 29.622 7.336 -2.195 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 31.249 6.974 -1.873 1.00 0.00 H new ATOM 305 N THR A 21 27.275 0.549 -1.348 1.00 0.00 N ATOM 306 CA THR A 21 27.222 -0.407 -2.479 1.00 0.00 C ATOM 307 C THR A 21 25.759 -0.677 -2.842 1.00 0.00 C ATOM 308 O THR A 21 25.450 -1.140 -3.921 1.00 0.00 O ATOM 309 CB THR A 21 27.908 -1.667 -1.942 1.00 0.00 C ATOM 310 OG1 THR A 21 29.311 -1.556 -2.134 1.00 0.00 O ATOM 311 CG2 THR A 21 27.391 -2.900 -2.677 1.00 0.00 C ATOM 0 H THR A 21 27.732 0.201 -0.505 1.00 0.00 H new ATOM 0 HA THR A 21 27.709 -0.042 -3.383 1.00 0.00 H new ATOM 0 HB THR A 21 27.687 -1.769 -0.879 1.00 0.00 H new ATOM 0 HG1 THR A 21 29.733 -1.262 -1.300 1.00 0.00 H new ATOM 0 HG21 THR A 21 27.885 -3.790 -2.287 1.00 0.00 H new ATOM 0 HG22 THR A 21 26.315 -2.988 -2.528 1.00 0.00 H new ATOM 0 HG23 THR A 21 27.603 -2.804 -3.742 1.00 0.00 H new ATOM 319 N HIS A 22 24.857 -0.385 -1.943 1.00 0.00 N ATOM 320 CA HIS A 22 23.416 -0.619 -2.234 1.00 0.00 C ATOM 321 C HIS A 22 22.749 0.667 -2.717 1.00 0.00 C ATOM 322 O HIS A 22 22.365 0.785 -3.861 1.00 0.00 O ATOM 323 CB HIS A 22 22.791 -1.058 -0.913 1.00 0.00 C ATOM 324 CG HIS A 22 21.305 -1.140 -1.095 1.00 0.00 C ATOM 325 ND1 HIS A 22 20.669 -2.331 -1.393 1.00 0.00 N ATOM 326 CD2 HIS A 22 20.321 -0.183 -1.072 1.00 0.00 C ATOM 327 CE1 HIS A 22 19.359 -2.064 -1.546 1.00 0.00 C ATOM 328 NE2 HIS A 22 19.095 -0.773 -1.359 1.00 0.00 N ATOM 0 H HIS A 22 25.057 0.005 -1.022 1.00 0.00 H new ATOM 0 HA HIS A 22 23.288 -1.367 -3.017 1.00 0.00 H new ATOM 0 HB2 HIS A 22 23.189 -2.026 -0.608 1.00 0.00 H new ATOM 0 HB3 HIS A 22 23.037 -0.349 -0.123 1.00 0.00 H new ATOM 0 HD1 HIS A 22 21.112 -3.246 -1.481 1.00 0.00 H new ATOM 0 HD2 HIS A 22 20.475 0.865 -0.863 1.00 0.00 H new ATOM 0 HE1 HIS A 22 18.613 -2.806 -1.791 1.00 0.00 H new ATOM 336 N VAL A 23 22.600 1.636 -1.854 1.00 0.00 N ATOM 337 CA VAL A 23 21.943 2.906 -2.283 1.00 0.00 C ATOM 338 C VAL A 23 22.465 3.343 -3.657 1.00 0.00 C ATOM 339 O VAL A 23 21.804 4.064 -4.379 1.00 0.00 O ATOM 340 CB VAL A 23 22.309 3.932 -1.212 1.00 0.00 C ATOM 341 CG1 VAL A 23 21.840 3.431 0.154 1.00 0.00 C ATOM 342 CG2 VAL A 23 23.826 4.128 -1.191 1.00 0.00 C ATOM 0 H VAL A 23 22.901 1.605 -0.880 1.00 0.00 H new ATOM 0 HA VAL A 23 20.863 2.794 -2.381 1.00 0.00 H new ATOM 0 HB VAL A 23 21.824 4.882 -1.437 1.00 0.00 H new ATOM 0 HG11 VAL A 23 22.101 4.162 0.919 1.00 0.00 H new ATOM 0 HG12 VAL A 23 20.759 3.291 0.139 1.00 0.00 H new ATOM 0 HG13 VAL A 23 22.325 2.481 0.380 1.00 0.00 H new ATOM 0 HG21 VAL A 23 24.088 4.860 -0.427 1.00 0.00 H new ATOM 0 HG22 VAL A 23 24.312 3.179 -0.966 1.00 0.00 H new ATOM 0 HG23 VAL A 23 24.160 4.485 -2.165 1.00 0.00 H new ATOM 352 N LYS A 24 23.643 2.913 -4.025 1.00 0.00 N ATOM 353 CA LYS A 24 24.204 3.303 -5.351 1.00 0.00 C ATOM 354 C LYS A 24 23.119 3.260 -6.432 1.00 0.00 C ATOM 355 O LYS A 24 23.072 4.105 -7.299 1.00 0.00 O ATOM 356 CB LYS A 24 25.291 2.267 -5.641 1.00 0.00 C ATOM 357 CG LYS A 24 26.363 2.888 -6.539 1.00 0.00 C ATOM 358 CD LYS A 24 26.425 2.125 -7.863 1.00 0.00 C ATOM 359 CE LYS A 24 27.506 2.738 -8.757 1.00 0.00 C ATOM 360 NZ LYS A 24 28.769 2.058 -8.354 1.00 0.00 N ATOM 0 H LYS A 24 24.242 2.308 -3.463 1.00 0.00 H new ATOM 0 HA LYS A 24 24.597 4.320 -5.344 1.00 0.00 H new ATOM 0 HB2 LYS A 24 25.738 1.923 -4.708 1.00 0.00 H new ATOM 0 HB3 LYS A 24 24.856 1.394 -6.127 1.00 0.00 H new ATOM 0 HG2 LYS A 24 26.135 3.938 -6.723 1.00 0.00 H new ATOM 0 HG3 LYS A 24 27.333 2.855 -6.042 1.00 0.00 H new ATOM 0 HD2 LYS A 24 26.644 1.073 -7.679 1.00 0.00 H new ATOM 0 HD3 LYS A 24 25.458 2.166 -8.364 1.00 0.00 H new ATOM 0 HE2 LYS A 24 27.287 2.572 -9.812 1.00 0.00 H new ATOM 0 HE3 LYS A 24 27.574 3.816 -8.612 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 29.558 2.425 -8.923 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 28.955 2.239 -7.347 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 28.677 1.034 -8.510 1.00 0.00 H new ATOM 374 N ILE A 25 22.244 2.289 -6.392 1.00 0.00 N ATOM 375 CA ILE A 25 21.169 2.222 -7.429 1.00 0.00 C ATOM 376 C ILE A 25 20.242 3.424 -7.281 1.00 0.00 C ATOM 377 O ILE A 25 20.105 4.231 -8.179 1.00 0.00 O ATOM 378 CB ILE A 25 20.397 0.939 -7.148 1.00 0.00 C ATOM 379 CG1 ILE A 25 21.369 -0.199 -6.841 1.00 0.00 C ATOM 380 CG2 ILE A 25 19.557 0.572 -8.372 1.00 0.00 C ATOM 381 CD1 ILE A 25 21.079 -0.737 -5.443 1.00 0.00 C ATOM 0 H ILE A 25 22.226 1.546 -5.694 1.00 0.00 H new ATOM 0 HA ILE A 25 21.579 2.232 -8.439 1.00 0.00 H new ATOM 0 HB ILE A 25 19.746 1.096 -6.288 1.00 0.00 H new ATOM 0 HG12 ILE A 25 21.263 -0.994 -7.580 1.00 0.00 H new ATOM 0 HG13 ILE A 25 22.397 0.158 -6.901 1.00 0.00 H new ATOM 0 HG21 ILE A 25 19.004 -0.346 -8.172 1.00 0.00 H new ATOM 0 HG22 ILE A 25 18.856 1.378 -8.587 1.00 0.00 H new ATOM 0 HG23 ILE A 25 20.211 0.422 -9.231 1.00 0.00 H new ATOM 0 HD11 ILE A 25 21.769 -1.550 -5.216 1.00 0.00 H new ATOM 0 HD12 ILE A 25 21.206 0.062 -4.712 1.00 0.00 H new ATOM 0 HD13 ILE A 25 20.055 -1.108 -5.401 1.00 0.00 H new ATOM 393 N HIS A 26 19.615 3.560 -6.146 1.00 0.00 N ATOM 394 CA HIS A 26 18.711 4.725 -5.938 1.00 0.00 C ATOM 395 C HIS A 26 19.440 5.992 -6.371 1.00 0.00 C ATOM 396 O HIS A 26 18.837 6.979 -6.743 1.00 0.00 O ATOM 397 CB HIS A 26 18.415 4.748 -4.437 1.00 0.00 C ATOM 398 CG HIS A 26 18.021 3.368 -3.987 1.00 0.00 C ATOM 399 ND1 HIS A 26 17.608 2.391 -4.882 1.00 0.00 N ATOM 400 CD2 HIS A 26 17.987 2.780 -2.747 1.00 0.00 C ATOM 401 CE1 HIS A 26 17.347 1.278 -4.174 1.00 0.00 C ATOM 402 NE2 HIS A 26 17.558 1.461 -2.873 1.00 0.00 N ATOM 0 H HIS A 26 19.689 2.918 -5.357 1.00 0.00 H new ATOM 0 HA HIS A 26 17.788 4.659 -6.515 1.00 0.00 H new ATOM 0 HB2 HIS A 26 19.293 5.086 -3.887 1.00 0.00 H new ATOM 0 HB3 HIS A 26 17.614 5.455 -4.223 1.00 0.00 H new ATOM 0 HD1 HIS A 26 17.519 2.498 -5.892 1.00 0.00 H new ATOM 0 HD2 HIS A 26 18.252 3.265 -1.819 1.00 0.00 H new ATOM 0 HE1 HIS A 26 17.008 0.349 -4.608 1.00 0.00 H new ATOM 410 N THR A 27 20.743 5.960 -6.339 1.00 0.00 N ATOM 411 CA THR A 27 21.529 7.140 -6.762 1.00 0.00 C ATOM 412 C THR A 27 21.973 6.949 -8.218 1.00 0.00 C ATOM 413 O THR A 27 22.299 7.895 -8.907 1.00 0.00 O ATOM 414 CB THR A 27 22.723 7.167 -5.795 1.00 0.00 C ATOM 415 OG1 THR A 27 22.423 8.029 -4.707 1.00 0.00 O ATOM 416 CG2 THR A 27 23.979 7.670 -6.507 1.00 0.00 C ATOM 0 H THR A 27 21.296 5.159 -6.035 1.00 0.00 H new ATOM 0 HA THR A 27 20.974 8.078 -6.727 1.00 0.00 H new ATOM 0 HB THR A 27 22.907 6.155 -5.433 1.00 0.00 H new ATOM 0 HG1 THR A 27 23.181 8.048 -4.086 1.00 0.00 H new ATOM 0 HG21 THR A 27 24.814 7.682 -5.807 1.00 0.00 H new ATOM 0 HG22 THR A 27 24.214 7.008 -7.341 1.00 0.00 H new ATOM 0 HG23 THR A 27 23.805 8.679 -6.882 1.00 0.00 H new ATOM 424 N GLY A 28 21.986 5.729 -8.688 1.00 0.00 N ATOM 425 CA GLY A 28 22.407 5.478 -10.095 1.00 0.00 C ATOM 426 C GLY A 28 23.882 5.073 -10.123 1.00 0.00 C ATOM 427 O GLY A 28 24.491 5.056 -9.067 1.00 0.00 O ATOM 428 OXT GLY A 28 24.377 4.787 -11.201 1.00 0.00 O ATOM 0 H GLY A 28 21.723 4.898 -8.158 1.00 0.00 H new ATOM 0 HA2 GLY A 28 21.794 4.690 -10.534 1.00 0.00 H new ATOM 0 HA3 GLY A 28 22.254 6.374 -10.697 1.00 0.00 H new TER 432 GLY A 28 HETATM 433 ZN ZN A 29 17.281 0.036 -1.509 1.00 0.00 ZN