USER MOD reduce.3.24.130724 H: found=0, std=0, add=287, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 288 hydrogens (20 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 1 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 13 ABA HN2 : A 13 ABA N : A 12 GLU C :(H bumps) USER MOD NoAdj-H: A 13 ABA H : A 13 ABA N : A 12 GLU C :(H bumps) USER MOD NoAdj-H: A 33 ABA HN2 : A 33 ABA N : A 32 LYS C :(H bumps) USER MOD NoAdj-H: A 33 ABA H : A 33 ABA N : A 32 LYS C :(H bumps) USER MOD Set 1.1: A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 30 ASN : amide:sc= -0.121 K(o=-0.12,f=-2.3!) USER MOD Set 2.1: A 23 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 1 PCA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 THR OG1 : rot -23:sc= -0.0395 USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0.013) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 51:sc= 0.0035 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=-0.025) USER MOD Single : A 21 HIS : no HD1:sc= -0.0391 X(o=-0.039,f=0) USER MOD Single : A 22 ASN :FLIP amide:sc= 0.516 F(o=0,f=0.52) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -2.125 -9.152 -3.647 1.00 0.00 N HETATM 2 CA PCA A 1 -2.544 -7.783 -3.773 1.00 0.00 C HETATM 3 CB PCA A 1 -3.487 -7.573 -2.563 1.00 0.00 C HETATM 4 CG PCA A 1 -3.206 -8.730 -1.590 1.00 0.00 C HETATM 5 CD PCA A 1 -2.549 -9.726 -2.494 1.00 0.00 C HETATM 6 OE PCA A 1 -2.406 -10.912 -2.205 1.00 0.00 O HETATM 7 C PCA A 1 -1.333 -6.869 -3.773 1.00 0.00 C HETATM 8 O PCA A 1 -0.528 -6.883 -2.843 1.00 0.00 O HETATM 0 H2 PCA A 1 -2.960 -9.772 -3.648 1.00 0.00 H new HETATM 0 HA PCA A 1 -3.060 -7.553 -4.705 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -3.300 -6.611 -2.087 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -4.530 -7.575 -2.878 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -2.554 -8.428 -0.770 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -4.120 -9.122 -1.143 1.00 0.00 H new ATOM 15 N PHE A 2 -1.184 -6.061 -4.854 1.00 0.00 N ATOM 16 CA PHE A 2 -0.090 -5.146 -5.075 1.00 0.00 C ATOM 17 C PHE A 2 -0.697 -3.961 -5.780 1.00 0.00 C ATOM 18 O PHE A 2 -1.698 -4.099 -6.484 1.00 0.00 O ATOM 19 CB PHE A 2 1.011 -5.750 -5.994 1.00 0.00 C ATOM 20 CG PHE A 2 1.720 -6.880 -5.297 1.00 0.00 C ATOM 21 CD1 PHE A 2 2.582 -6.613 -4.220 1.00 0.00 C ATOM 22 CD2 PHE A 2 1.498 -8.216 -5.676 1.00 0.00 C ATOM 23 CE1 PHE A 2 3.202 -7.660 -3.527 1.00 0.00 C ATOM 24 CE2 PHE A 2 2.118 -9.264 -4.986 1.00 0.00 C ATOM 25 CZ PHE A 2 2.969 -8.986 -3.909 1.00 0.00 C ATOM 0 H PHE A 2 -1.864 -6.047 -5.614 1.00 0.00 H new ATOM 0 HA PHE A 2 0.385 -4.899 -4.126 1.00 0.00 H new ATOM 0 HB2 PHE A 2 0.562 -6.111 -6.920 1.00 0.00 H new ATOM 0 HB3 PHE A 2 1.729 -4.977 -6.268 1.00 0.00 H new ATOM 0 HD1 PHE A 2 2.768 -5.591 -3.924 1.00 0.00 H new ATOM 0 HD2 PHE A 2 0.843 -8.435 -6.507 1.00 0.00 H new ATOM 0 HE1 PHE A 2 3.860 -7.444 -2.698 1.00 0.00 H new ATOM 0 HE2 PHE A 2 1.940 -10.287 -5.284 1.00 0.00 H new ATOM 0 HZ PHE A 2 3.445 -9.794 -3.374 1.00 0.00 H new ATOM 35 N THR A 3 -0.072 -2.759 -5.622 1.00 0.00 N ATOM 36 CA THR A 3 -0.413 -1.545 -6.351 1.00 0.00 C ATOM 37 C THR A 3 0.856 -1.102 -7.071 1.00 0.00 C ATOM 38 O THR A 3 1.913 -1.716 -6.924 1.00 0.00 O ATOM 39 CB THR A 3 -1.087 -0.437 -5.500 1.00 0.00 C ATOM 40 OG1 THR A 3 -0.203 0.317 -4.675 1.00 0.00 O ATOM 41 CG2 THR A 3 -2.189 -1.035 -4.597 1.00 0.00 C ATOM 0 H THR A 3 0.697 -2.626 -4.965 1.00 0.00 H new ATOM 0 HA THR A 3 -1.202 -1.759 -7.072 1.00 0.00 H new ATOM 0 HB THR A 3 -1.498 0.251 -6.239 1.00 0.00 H new ATOM 0 HG1 THR A 3 0.610 -0.203 -4.506 1.00 0.00 H new ATOM 0 HG21 THR A 3 -2.648 -0.241 -4.009 1.00 0.00 H new ATOM 0 HG22 THR A 3 -2.948 -1.513 -5.217 1.00 0.00 H new ATOM 0 HG23 THR A 3 -1.749 -1.774 -3.927 1.00 0.00 H new ATOM 49 N ASN A 4 0.765 0.006 -7.853 1.00 0.00 N ATOM 50 CA ASN A 4 1.874 0.630 -8.547 1.00 0.00 C ATOM 51 C ASN A 4 1.686 2.128 -8.402 1.00 0.00 C ATOM 52 O ASN A 4 1.787 2.893 -9.361 1.00 0.00 O ATOM 53 CB ASN A 4 2.026 0.154 -10.029 1.00 0.00 C ATOM 54 CG ASN A 4 0.699 0.117 -10.819 1.00 0.00 C ATOM 55 OD1 ASN A 4 0.253 1.137 -11.356 1.00 0.00 O ATOM 56 ND2 ASN A 4 0.077 -1.100 -10.894 1.00 0.00 N ATOM 0 H ASN A 4 -0.120 0.489 -8.009 1.00 0.00 H new ATOM 0 HA ASN A 4 2.821 0.328 -8.101 1.00 0.00 H new ATOM 0 HB2 ASN A 4 2.724 0.816 -10.542 1.00 0.00 H new ATOM 0 HB3 ASN A 4 2.468 -0.842 -10.036 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -0.797 -1.195 -11.412 1.00 0.00 H new ATOM 0 HD22 ASN A 4 0.487 -1.912 -10.432 1.00 0.00 H new ATOM 63 N VAL A 5 1.439 2.557 -7.133 1.00 0.00 N ATOM 64 CA VAL A 5 1.343 3.922 -6.632 1.00 0.00 C ATOM 65 C VAL A 5 2.668 4.157 -5.925 1.00 0.00 C ATOM 66 O VAL A 5 3.333 3.190 -5.576 1.00 0.00 O ATOM 67 CB VAL A 5 0.123 4.027 -5.703 1.00 0.00 C ATOM 68 CG1 VAL A 5 0.090 5.305 -4.834 1.00 0.00 C ATOM 69 CG2 VAL A 5 -1.144 3.917 -6.581 1.00 0.00 C ATOM 0 H VAL A 5 1.292 1.882 -6.383 1.00 0.00 H new ATOM 0 HA VAL A 5 1.191 4.679 -7.401 1.00 0.00 H new ATOM 0 HB VAL A 5 0.179 3.213 -4.980 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -0.803 5.297 -4.210 1.00 0.00 H new ATOM 0 HG12 VAL A 5 0.976 5.337 -4.200 1.00 0.00 H new ATOM 0 HG13 VAL A 5 0.074 6.183 -5.479 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -2.031 3.988 -5.951 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -1.152 4.726 -7.311 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -1.144 2.959 -7.101 1.00 0.00 H new ATOM 79 N SER A 6 3.098 5.433 -5.693 1.00 0.00 N ATOM 80 CA SER A 6 4.356 5.788 -5.036 1.00 0.00 C ATOM 81 C SER A 6 4.139 6.036 -3.549 1.00 0.00 C ATOM 82 O SER A 6 3.138 6.629 -3.149 1.00 0.00 O ATOM 83 CB SER A 6 5.076 6.993 -5.710 1.00 0.00 C ATOM 84 OG SER A 6 4.211 8.103 -5.936 1.00 0.00 O ATOM 0 H SER A 6 2.553 6.249 -5.971 1.00 0.00 H new ATOM 0 HA SER A 6 5.022 4.933 -5.152 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.908 7.310 -5.081 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.500 6.670 -6.661 1.00 0.00 H new ATOM 0 HG SER A 6 4.715 8.830 -6.359 1.00 0.00 H new ATOM 90 N CYS A 7 5.098 5.562 -2.708 1.00 0.00 N ATOM 91 CA CYS A 7 5.007 5.648 -1.256 1.00 0.00 C ATOM 92 C CYS A 7 6.397 5.878 -0.720 1.00 0.00 C ATOM 93 O CYS A 7 7.393 5.445 -1.294 1.00 0.00 O ATOM 94 CB CYS A 7 4.298 4.417 -0.622 1.00 0.00 C ATOM 95 SG CYS A 7 4.316 4.221 1.207 1.00 0.00 S ATOM 0 H CYS A 7 5.952 5.111 -3.037 1.00 0.00 H new ATOM 0 HA CYS A 7 4.371 6.487 -0.975 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.256 4.438 -0.940 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.745 3.521 -1.053 1.00 0.00 H new ATOM 100 N THR A 8 6.455 6.567 0.450 1.00 0.00 N ATOM 101 CA THR A 8 7.647 6.822 1.241 1.00 0.00 C ATOM 102 C THR A 8 7.316 6.457 2.678 1.00 0.00 C ATOM 103 O THR A 8 8.085 5.757 3.335 1.00 0.00 O ATOM 104 CB THR A 8 8.205 8.250 1.117 1.00 0.00 C ATOM 105 OG1 THR A 8 7.190 9.249 1.215 1.00 0.00 O ATOM 106 CG2 THR A 8 8.927 8.394 -0.241 1.00 0.00 C ATOM 0 H THR A 8 5.619 6.972 0.872 1.00 0.00 H new ATOM 0 HA THR A 8 8.459 6.206 0.855 1.00 0.00 H new ATOM 0 HB THR A 8 8.895 8.404 1.947 1.00 0.00 H new ATOM 0 HG1 THR A 8 7.596 10.137 1.132 1.00 0.00 H new ATOM 0 HG21 THR A 8 9.325 9.404 -0.336 1.00 0.00 H new ATOM 0 HG22 THR A 8 9.744 7.675 -0.297 1.00 0.00 H new ATOM 0 HG23 THR A 8 8.222 8.205 -1.050 1.00 0.00 H new ATOM 114 N THR A 9 6.145 6.938 3.192 1.00 0.00 N ATOM 115 CA THR A 9 5.656 6.752 4.552 1.00 0.00 C ATOM 116 C THR A 9 4.548 5.718 4.548 1.00 0.00 C ATOM 117 O THR A 9 3.602 5.814 3.769 1.00 0.00 O ATOM 118 CB THR A 9 5.170 8.059 5.194 1.00 0.00 C ATOM 119 OG1 THR A 9 4.350 8.834 4.321 1.00 0.00 O ATOM 120 CG2 THR A 9 6.402 8.899 5.581 1.00 0.00 C ATOM 0 H THR A 9 5.501 7.489 2.625 1.00 0.00 H new ATOM 0 HA THR A 9 6.491 6.404 5.159 1.00 0.00 H new ATOM 0 HB THR A 9 4.566 7.795 6.062 1.00 0.00 H new ATOM 0 HG1 THR A 9 4.067 9.653 4.779 1.00 0.00 H new ATOM 0 HG21 THR A 9 6.076 9.833 6.039 1.00 0.00 H new ATOM 0 HG22 THR A 9 7.015 8.341 6.289 1.00 0.00 H new ATOM 0 HG23 THR A 9 6.988 9.118 4.688 1.00 0.00 H new ATOM 128 N SER A 10 4.644 4.718 5.474 1.00 0.00 N ATOM 129 CA SER A 10 3.715 3.614 5.680 1.00 0.00 C ATOM 130 C SER A 10 2.624 4.018 6.662 1.00 0.00 C ATOM 131 O SER A 10 2.611 3.618 7.827 1.00 0.00 O ATOM 132 CB SER A 10 4.451 2.315 6.123 1.00 0.00 C ATOM 133 OG SER A 10 5.354 2.519 7.207 1.00 0.00 O ATOM 0 H SER A 10 5.428 4.678 6.126 1.00 0.00 H new ATOM 0 HA SER A 10 3.239 3.386 4.726 1.00 0.00 H new ATOM 0 HB2 SER A 10 3.712 1.567 6.411 1.00 0.00 H new ATOM 0 HB3 SER A 10 5.000 1.909 5.273 1.00 0.00 H new ATOM 0 HG SER A 10 4.895 2.995 7.930 1.00 0.00 H new ATOM 139 N LYS A 11 1.696 4.862 6.154 1.00 0.00 N ATOM 140 CA LYS A 11 0.685 5.578 6.890 1.00 0.00 C ATOM 141 C LYS A 11 -0.171 6.232 5.833 1.00 0.00 C ATOM 142 O LYS A 11 -1.398 6.219 5.926 1.00 0.00 O ATOM 143 CB LYS A 11 1.266 6.631 7.882 1.00 0.00 C ATOM 144 CG LYS A 11 0.232 7.360 8.764 1.00 0.00 C ATOM 145 CD LYS A 11 -0.165 8.777 8.301 1.00 0.00 C ATOM 146 CE LYS A 11 0.975 9.801 8.408 1.00 0.00 C ATOM 147 NZ LYS A 11 0.517 11.150 7.996 1.00 0.00 N ATOM 0 H LYS A 11 1.650 5.058 5.154 1.00 0.00 H new ATOM 0 HA LYS A 11 0.121 4.898 7.529 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.984 6.132 8.533 1.00 0.00 H new ATOM 0 HB3 LYS A 11 1.818 7.376 7.310 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.669 6.749 8.815 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.629 7.427 9.777 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.504 8.730 7.266 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.009 9.122 8.898 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.343 9.835 9.433 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.809 9.489 7.780 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 1.305 11.824 8.077 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.188 11.119 7.010 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.264 11.455 8.612 1.00 0.00 H new ATOM 161 N GLU A 12 0.485 6.822 4.784 1.00 0.00 N ATOM 162 CA GLU A 12 -0.061 7.544 3.642 1.00 0.00 C ATOM 163 C GLU A 12 -0.944 6.733 2.697 1.00 0.00 C ATOM 164 O GLU A 12 -1.978 7.212 2.235 1.00 0.00 O ATOM 165 CB GLU A 12 1.127 8.154 2.837 1.00 0.00 C ATOM 166 CG GLU A 12 0.882 9.552 2.235 1.00 0.00 C ATOM 167 CD GLU A 12 -0.006 9.501 0.993 1.00 0.00 C ATOM 168 OE1 GLU A 12 0.397 8.835 0.002 1.00 0.00 O ATOM 169 OE2 GLU A 12 -1.097 10.131 1.018 1.00 0.00 O ATOM 0 H GLU A 12 1.503 6.787 4.735 1.00 0.00 H new ATOM 0 HA GLU A 12 -0.725 8.300 4.060 1.00 0.00 H new ATOM 0 HB2 GLU A 12 1.996 8.209 3.493 1.00 0.00 H new ATOM 0 HB3 GLU A 12 1.382 7.470 2.027 1.00 0.00 H new ATOM 0 HG2 GLU A 12 0.417 10.192 2.985 1.00 0.00 H new ATOM 0 HG3 GLU A 12 1.838 10.007 1.977 1.00 0.00 H new HETATM 176 N ABA A 13 -0.511 5.481 2.384 1.00 0.00 N HETATM 177 CA ABA A 13 -1.049 4.632 1.333 1.00 0.00 C HETATM 178 C ABA A 13 -1.892 3.487 1.877 1.00 0.00 C HETATM 179 O ABA A 13 -1.913 2.386 1.327 1.00 0.00 O HETATM 180 CB ABA A 13 0.097 4.131 0.425 1.00 0.00 C HETATM 181 CG ABA A 13 1.181 3.305 1.121 1.00 0.00 C HETATM 0 HG3 ABA A 13 0.732 2.416 1.565 1.00 0.00 H new HETATM 0 HG2 ABA A 13 1.650 3.904 1.902 1.00 0.00 H new HETATM 0 HG1 ABA A 13 1.934 3.006 0.392 1.00 0.00 H new HETATM 0 HB3 ABA A 13 0.569 4.995 -0.044 1.00 0.00 H new HETATM 0 HB2 ABA A 13 -0.334 3.530 -0.375 1.00 0.00 H new HETATM 0 HA ABA A 13 -1.730 5.234 0.731 1.00 0.00 H new ATOM 189 N TRP A 14 -2.649 3.762 2.977 1.00 0.00 N ATOM 190 CA TRP A 14 -3.588 2.871 3.652 1.00 0.00 C ATOM 191 C TRP A 14 -4.993 2.967 3.071 1.00 0.00 C ATOM 192 O TRP A 14 -5.751 2.000 3.131 1.00 0.00 O ATOM 193 CB TRP A 14 -3.632 3.139 5.191 1.00 0.00 C ATOM 194 CG TRP A 14 -2.410 2.616 5.926 1.00 0.00 C ATOM 195 CD1 TRP A 14 -1.092 2.707 5.573 1.00 0.00 C ATOM 196 CD2 TRP A 14 -2.459 1.719 7.055 1.00 0.00 C ATOM 197 NE1 TRP A 14 -0.328 1.881 6.354 1.00 0.00 N ATOM 198 CE2 TRP A 14 -1.146 1.241 7.254 1.00 0.00 C ATOM 199 CE3 TRP A 14 -3.515 1.269 7.843 1.00 0.00 C ATOM 200 CZ2 TRP A 14 -0.876 0.264 8.202 1.00 0.00 C ATOM 201 CZ3 TRP A 14 -3.248 0.260 8.781 1.00 0.00 C ATOM 202 CH2 TRP A 14 -1.952 -0.253 8.936 1.00 0.00 C ATOM 0 H TRP A 14 -2.603 4.674 3.431 1.00 0.00 H new ATOM 0 HA TRP A 14 -3.220 1.859 3.483 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -3.720 4.212 5.364 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -4.525 2.674 5.609 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -0.707 3.341 4.788 1.00 0.00 H new ATOM 0 HE1 TRP A 14 0.682 1.761 6.280 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -4.507 1.683 7.736 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 0.132 -0.087 8.369 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -4.051 -0.126 9.391 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -1.780 -1.060 9.633 1.00 0.00 H new ATOM 213 N SER A 15 -5.356 4.135 2.457 1.00 0.00 N ATOM 214 CA SER A 15 -6.552 4.383 1.669 1.00 0.00 C ATOM 215 C SER A 15 -6.325 4.077 0.190 1.00 0.00 C ATOM 216 O SER A 15 -7.122 4.465 -0.659 1.00 0.00 O ATOM 217 CB SER A 15 -7.087 5.832 1.881 1.00 0.00 C ATOM 218 OG SER A 15 -6.099 6.832 1.638 1.00 0.00 O ATOM 0 H SER A 15 -4.767 4.965 2.518 1.00 0.00 H new ATOM 0 HA SER A 15 -7.322 3.699 2.025 1.00 0.00 H new ATOM 0 HB2 SER A 15 -7.937 6.000 1.219 1.00 0.00 H new ATOM 0 HB3 SER A 15 -7.454 5.932 2.903 1.00 0.00 H new ATOM 0 HG SER A 15 -6.489 7.719 1.784 1.00 0.00 H new ATOM 224 N VAL A 16 -5.208 3.370 -0.141 1.00 0.00 N ATOM 225 CA VAL A 16 -4.878 2.846 -1.458 1.00 0.00 C ATOM 226 C VAL A 16 -5.093 1.344 -1.465 1.00 0.00 C ATOM 227 O VAL A 16 -5.520 0.812 -2.484 1.00 0.00 O ATOM 228 CB VAL A 16 -3.466 3.242 -1.915 1.00 0.00 C ATOM 229 CG1 VAL A 16 -3.182 2.797 -3.368 1.00 0.00 C ATOM 230 CG2 VAL A 16 -3.317 4.776 -1.803 1.00 0.00 C ATOM 0 H VAL A 16 -4.492 3.150 0.551 1.00 0.00 H new ATOM 0 HA VAL A 16 -5.547 3.298 -2.190 1.00 0.00 H new ATOM 0 HB VAL A 16 -2.745 2.738 -1.272 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -2.173 3.097 -3.650 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -3.272 1.713 -3.441 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -3.901 3.266 -4.039 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -2.318 5.069 -2.125 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -4.059 5.261 -2.437 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -3.469 5.082 -0.768 1.00 0.00 H new ATOM 240 N CYS A 17 -4.858 0.612 -0.331 1.00 0.00 N ATOM 241 CA CYS A 17 -5.185 -0.809 -0.167 1.00 0.00 C ATOM 242 C CYS A 17 -6.663 -1.087 0.103 1.00 0.00 C ATOM 243 O CYS A 17 -7.114 -2.222 -0.040 1.00 0.00 O ATOM 244 CB CYS A 17 -4.332 -1.455 0.962 1.00 0.00 C ATOM 245 SG CYS A 17 -2.760 -2.096 0.321 1.00 0.00 S ATOM 0 H CYS A 17 -4.427 1.018 0.500 1.00 0.00 H new ATOM 0 HA CYS A 17 -4.946 -1.261 -1.130 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.136 -0.717 1.739 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.894 -2.265 1.427 1.00 0.00 H new ATOM 250 N GLN A 18 -7.446 -0.043 0.494 1.00 0.00 N ATOM 251 CA GLN A 18 -8.855 -0.087 0.808 1.00 0.00 C ATOM 252 C GLN A 18 -9.731 0.168 -0.406 1.00 0.00 C ATOM 253 O GLN A 18 -10.808 -0.414 -0.532 1.00 0.00 O ATOM 254 CB GLN A 18 -9.137 0.940 1.930 1.00 0.00 C ATOM 255 CG GLN A 18 -10.496 0.743 2.610 1.00 0.00 C ATOM 256 CD GLN A 18 -10.550 1.575 3.896 1.00 0.00 C ATOM 257 OE1 GLN A 18 -9.796 1.312 4.841 1.00 0.00 O ATOM 258 NE2 GLN A 18 -11.460 2.596 3.922 1.00 0.00 N ATOM 0 H GLN A 18 -7.062 0.897 0.596 1.00 0.00 H new ATOM 0 HA GLN A 18 -9.107 -1.092 1.148 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -8.350 0.871 2.681 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -9.091 1.945 1.512 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -11.299 1.043 1.936 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -10.650 -0.311 2.840 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -12.057 2.768 3.113 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -11.541 3.186 4.750 1.00 0.00 H new ATOM 267 N ARG A 19 -9.269 1.058 -1.333 1.00 0.00 N ATOM 268 CA ARG A 19 -9.975 1.499 -2.533 1.00 0.00 C ATOM 269 C ARG A 19 -9.698 0.630 -3.748 1.00 0.00 C ATOM 270 O ARG A 19 -10.438 0.685 -4.729 1.00 0.00 O ATOM 271 CB ARG A 19 -9.633 2.972 -2.888 1.00 0.00 C ATOM 272 CG ARG A 19 -9.996 3.976 -1.778 1.00 0.00 C ATOM 273 CD ARG A 19 -11.479 4.032 -1.385 1.00 0.00 C ATOM 274 NE ARG A 19 -12.309 4.344 -2.609 1.00 0.00 N ATOM 275 CZ ARG A 19 -13.139 5.426 -2.739 1.00 0.00 C ATOM 276 NH1 ARG A 19 -13.297 6.326 -1.727 1.00 0.00 N ATOM 277 NH2 ARG A 19 -13.822 5.603 -3.910 1.00 0.00 N ATOM 0 H ARG A 19 -8.352 1.496 -1.242 1.00 0.00 H new ATOM 0 HA ARG A 19 -11.033 1.410 -2.286 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -8.566 3.047 -3.099 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -10.159 3.248 -3.802 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -9.413 3.733 -0.890 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -9.687 4.971 -2.099 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -11.789 3.080 -0.954 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -11.636 4.794 -0.621 1.00 0.00 H new ATOM 0 HE ARG A 19 -12.246 3.700 -3.398 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -12.791 6.201 -0.850 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -13.921 7.124 -1.847 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -13.710 4.934 -4.672 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -14.444 6.404 -4.022 1.00 0.00 H new ATOM 291 N LEU A 20 -8.617 -0.199 -3.697 1.00 0.00 N ATOM 292 CA LEU A 20 -8.203 -1.164 -4.705 1.00 0.00 C ATOM 293 C LEU A 20 -8.860 -2.488 -4.417 1.00 0.00 C ATOM 294 O LEU A 20 -9.639 -3.002 -5.218 1.00 0.00 O ATOM 295 CB LEU A 20 -6.662 -1.347 -4.694 1.00 0.00 C ATOM 296 CG LEU A 20 -5.902 -0.533 -5.763 1.00 0.00 C ATOM 297 CD1 LEU A 20 -6.007 -1.186 -7.156 1.00 0.00 C ATOM 298 CD2 LEU A 20 -6.252 0.968 -5.803 1.00 0.00 C ATOM 0 H LEU A 20 -7.987 -0.195 -2.895 1.00 0.00 H new ATOM 0 HA LEU A 20 -8.503 -0.796 -5.686 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -6.285 -1.068 -3.710 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -6.435 -2.404 -4.834 1.00 0.00 H new ATOM 0 HG LEU A 20 -4.859 -0.563 -5.449 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -5.460 -0.585 -7.882 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -5.581 -2.189 -7.121 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -7.054 -1.247 -7.451 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -5.669 1.457 -6.584 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -7.315 1.088 -6.014 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -6.020 1.422 -4.839 1.00 0.00 H new ATOM 310 N HIS A 21 -8.531 -3.054 -3.227 1.00 0.00 N ATOM 311 CA HIS A 21 -9.007 -4.327 -2.735 1.00 0.00 C ATOM 312 C HIS A 21 -10.117 -4.061 -1.741 1.00 0.00 C ATOM 313 O HIS A 21 -11.174 -3.554 -2.116 1.00 0.00 O ATOM 314 CB HIS A 21 -7.832 -5.144 -2.138 1.00 0.00 C ATOM 315 CG HIS A 21 -6.717 -5.278 -3.139 1.00 0.00 C ATOM 316 ND1 HIS A 21 -6.750 -6.114 -4.235 1.00 0.00 N ATOM 317 CD2 HIS A 21 -5.567 -4.558 -3.259 1.00 0.00 C ATOM 318 CE1 HIS A 21 -5.624 -5.866 -4.950 1.00 0.00 C ATOM 319 NE2 HIS A 21 -4.876 -4.928 -4.399 1.00 0.00 N ATOM 0 H HIS A 21 -7.897 -2.597 -2.572 1.00 0.00 H new ATOM 0 HA HIS A 21 -9.414 -4.936 -3.542 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -7.462 -4.654 -1.237 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -8.183 -6.133 -1.842 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -5.240 -3.802 -2.560 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -5.369 -6.378 -5.866 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -3.988 -4.559 -4.738 1.00 0.00 H new ATOM 327 N ASN A 22 -9.884 -4.407 -0.456 1.00 0.00 N ATOM 328 CA ASN A 22 -10.855 -4.309 0.619 1.00 0.00 C ATOM 329 C ASN A 22 -10.164 -4.743 1.890 1.00 0.00 C ATOM 330 O ASN A 22 -10.568 -5.712 2.533 1.00 0.00 O ATOM 331 CB ASN A 22 -12.218 -5.074 0.401 1.00 0.00 C ATOM 332 CG ASN A 22 -12.084 -6.503 -0.181 1.00 0.00 C ATOM 333 OD1 ASN A 22 -12.587 -6.683 -1.441 1.00 0.00 O flip ATOM 334 ND2 ASN A 22 -11.568 -7.421 0.468 1.00 0.00 N flip ATOM 0 H ASN A 22 -8.984 -4.771 -0.145 1.00 0.00 H new ATOM 0 HA ASN A 22 -11.180 -3.270 0.665 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -12.739 -5.135 1.356 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -12.845 -4.484 -0.267 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -11.206 -7.242 1.405 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -11.505 -8.357 0.067 1.00 0.00 H new ATOM 341 N THR A 23 -9.091 -4.017 2.297 1.00 0.00 N ATOM 342 CA THR A 23 -8.344 -4.316 3.503 1.00 0.00 C ATOM 343 C THR A 23 -7.918 -2.970 4.053 1.00 0.00 C ATOM 344 O THR A 23 -8.422 -1.936 3.619 1.00 0.00 O ATOM 345 CB THR A 23 -7.226 -5.341 3.242 1.00 0.00 C ATOM 346 OG1 THR A 23 -6.908 -6.093 4.405 1.00 0.00 O ATOM 347 CG2 THR A 23 -5.940 -4.753 2.621 1.00 0.00 C ATOM 0 H THR A 23 -8.735 -3.211 1.783 1.00 0.00 H new ATOM 0 HA THR A 23 -8.932 -4.828 4.265 1.00 0.00 H new ATOM 0 HB THR A 23 -7.650 -6.006 2.489 1.00 0.00 H new ATOM 0 HG1 THR A 23 -6.196 -6.733 4.196 1.00 0.00 H new ATOM 0 HG21 THR A 23 -5.210 -5.549 2.474 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.176 -4.295 1.661 1.00 0.00 H new ATOM 0 HG23 THR A 23 -5.525 -3.999 3.290 1.00 0.00 H new ATOM 355 N SER A 24 -6.980 -2.949 5.035 1.00 0.00 N ATOM 356 CA SER A 24 -6.466 -1.734 5.633 1.00 0.00 C ATOM 357 C SER A 24 -4.963 -1.821 5.756 1.00 0.00 C ATOM 358 O SER A 24 -4.319 -0.801 5.977 1.00 0.00 O ATOM 359 CB SER A 24 -7.146 -1.367 6.988 1.00 0.00 C ATOM 360 OG SER A 24 -7.115 -2.423 7.944 1.00 0.00 O ATOM 0 H SER A 24 -6.568 -3.797 5.424 1.00 0.00 H new ATOM 0 HA SER A 24 -6.720 -0.911 4.965 1.00 0.00 H new ATOM 0 HB2 SER A 24 -6.651 -0.492 7.409 1.00 0.00 H new ATOM 0 HB3 SER A 24 -8.183 -1.087 6.801 1.00 0.00 H new ATOM 0 HG SER A 24 -7.554 -2.130 8.770 1.00 0.00 H new ATOM 366 N ARG A 25 -4.345 -3.034 5.597 1.00 0.00 N ATOM 367 CA ARG A 25 -2.932 -3.288 5.847 1.00 0.00 C ATOM 368 C ARG A 25 -2.205 -3.157 4.535 1.00 0.00 C ATOM 369 O ARG A 25 -2.449 -3.904 3.589 1.00 0.00 O ATOM 370 CB ARG A 25 -2.560 -4.645 6.518 1.00 0.00 C ATOM 371 CG ARG A 25 -3.588 -5.130 7.550 1.00 0.00 C ATOM 372 CD ARG A 25 -4.693 -5.913 6.828 1.00 0.00 C ATOM 373 NE ARG A 25 -6.057 -5.519 7.309 1.00 0.00 N ATOM 374 CZ ARG A 25 -6.681 -6.079 8.393 1.00 0.00 C ATOM 375 NH1 ARG A 25 -6.065 -7.035 9.147 1.00 0.00 N ATOM 376 NH2 ARG A 25 -7.945 -5.676 8.718 1.00 0.00 N ATOM 0 H ARG A 25 -4.848 -3.864 5.284 1.00 0.00 H new ATOM 0 HA ARG A 25 -2.631 -2.549 6.590 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -2.451 -5.404 5.744 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -1.590 -4.545 7.005 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -3.104 -5.762 8.294 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -4.016 -4.281 8.083 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -4.621 -5.738 5.755 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -4.546 -6.981 6.987 1.00 0.00 H new ATOM 0 HE ARG A 25 -6.552 -4.788 6.797 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -5.123 -7.345 8.908 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -6.546 -7.440 9.950 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -8.414 -4.966 8.156 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -8.420 -6.085 9.523 1.00 0.00 H new ATOM 390 N GLY A 26 -1.317 -2.147 4.471 1.00 0.00 N ATOM 391 CA GLY A 26 -0.669 -1.775 3.240 1.00 0.00 C ATOM 392 C GLY A 26 0.357 -0.745 3.535 1.00 0.00 C ATOM 393 O GLY A 26 0.035 0.411 3.791 1.00 0.00 O ATOM 0 H GLY A 26 -1.043 -1.582 5.275 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -0.207 -2.647 2.778 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -1.400 -1.388 2.530 1.00 0.00 H new ATOM 397 N LYS A 27 1.651 -1.159 3.468 1.00 0.00 N ATOM 398 CA LYS A 27 2.826 -0.349 3.722 1.00 0.00 C ATOM 399 C LYS A 27 3.479 -0.108 2.384 1.00 0.00 C ATOM 400 O LYS A 27 2.799 -0.055 1.361 1.00 0.00 O ATOM 401 CB LYS A 27 3.808 -1.036 4.710 1.00 0.00 C ATOM 402 CG LYS A 27 3.119 -1.483 6.007 1.00 0.00 C ATOM 403 CD LYS A 27 4.105 -1.943 7.090 1.00 0.00 C ATOM 404 CE LYS A 27 3.410 -2.266 8.419 1.00 0.00 C ATOM 405 NZ LYS A 27 4.396 -2.685 9.443 1.00 0.00 N ATOM 0 H LYS A 27 1.891 -2.119 3.221 1.00 0.00 H new ATOM 0 HA LYS A 27 2.542 0.590 4.198 1.00 0.00 H new ATOM 0 HB2 LYS A 27 4.260 -1.901 4.225 1.00 0.00 H new ATOM 0 HB3 LYS A 27 4.617 -0.347 4.951 1.00 0.00 H new ATOM 0 HG2 LYS A 27 2.521 -0.658 6.396 1.00 0.00 H new ATOM 0 HG3 LYS A 27 2.430 -2.298 5.783 1.00 0.00 H new ATOM 0 HD2 LYS A 27 4.639 -2.826 6.739 1.00 0.00 H new ATOM 0 HD3 LYS A 27 4.850 -1.164 7.253 1.00 0.00 H new ATOM 0 HE2 LYS A 27 2.864 -1.391 8.771 1.00 0.00 H new ATOM 0 HE3 LYS A 27 2.678 -3.059 8.268 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 3.903 -2.898 10.333 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 4.899 -3.534 9.114 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 5.080 -1.917 9.601 1.00 0.00 H new ATOM 419 N CYS A 28 4.823 0.040 2.360 1.00 0.00 N ATOM 420 CA CYS A 28 5.570 0.171 1.134 1.00 0.00 C ATOM 421 C CYS A 28 6.965 -0.289 1.389 1.00 0.00 C ATOM 422 O CYS A 28 7.346 -0.583 2.520 1.00 0.00 O ATOM 423 CB CYS A 28 5.523 1.607 0.542 1.00 0.00 C ATOM 424 SG CYS A 28 5.903 3.024 1.611 1.00 0.00 S ATOM 0 H CYS A 28 5.400 0.069 3.201 1.00 0.00 H new ATOM 0 HA CYS A 28 5.108 -0.455 0.370 1.00 0.00 H new ATOM 0 HB2 CYS A 28 6.215 1.637 -0.299 1.00 0.00 H new ATOM 0 HB3 CYS A 28 4.523 1.761 0.137 1.00 0.00 H new ATOM 429 N MET A 29 7.776 -0.333 0.293 1.00 0.00 N ATOM 430 CA MET A 29 9.183 -0.666 0.296 1.00 0.00 C ATOM 431 C MET A 29 9.987 0.618 0.359 1.00 0.00 C ATOM 432 O MET A 29 9.844 1.382 1.314 1.00 0.00 O ATOM 433 CB MET A 29 9.561 -1.602 -0.882 1.00 0.00 C ATOM 434 CG MET A 29 10.778 -2.486 -0.547 1.00 0.00 C ATOM 435 SD MET A 29 11.928 -2.759 -1.928 1.00 0.00 S ATOM 436 CE MET A 29 13.407 -2.797 -0.871 1.00 0.00 C ATOM 0 H MET A 29 7.427 -0.124 -0.643 1.00 0.00 H new ATOM 0 HA MET A 29 9.428 -1.250 1.183 1.00 0.00 H new ATOM 0 HB2 MET A 29 8.709 -2.236 -1.130 1.00 0.00 H new ATOM 0 HB3 MET A 29 9.780 -1.003 -1.766 1.00 0.00 H new ATOM 0 HG2 MET A 29 11.325 -2.029 0.277 1.00 0.00 H new ATOM 0 HG3 MET A 29 10.420 -3.453 -0.194 1.00 0.00 H new ATOM 0 HE1 MET A 29 14.291 -2.958 -1.488 1.00 0.00 H new ATOM 0 HE2 MET A 29 13.501 -1.848 -0.342 1.00 0.00 H new ATOM 0 HE3 MET A 29 13.317 -3.608 -0.148 1.00 0.00 H new ATOM 446 N ASN A 30 10.840 0.903 -0.660 1.00 0.00 N ATOM 447 CA ASN A 30 11.610 2.131 -0.783 1.00 0.00 C ATOM 448 C ASN A 30 10.840 3.268 -1.441 1.00 0.00 C ATOM 449 O ASN A 30 10.965 4.420 -1.030 1.00 0.00 O ATOM 450 CB ASN A 30 13.021 1.914 -1.429 1.00 0.00 C ATOM 451 CG ASN A 30 13.037 1.020 -2.691 1.00 0.00 C ATOM 452 OD1 ASN A 30 12.201 1.132 -3.593 1.00 0.00 O ATOM 453 ND2 ASN A 30 14.061 0.112 -2.749 1.00 0.00 N ATOM 0 H ASN A 30 11.003 0.255 -1.431 1.00 0.00 H new ATOM 0 HA ASN A 30 11.792 2.450 0.243 1.00 0.00 H new ATOM 0 HB2 ASN A 30 13.438 2.887 -1.687 1.00 0.00 H new ATOM 0 HB3 ASN A 30 13.681 1.473 -0.682 1.00 0.00 H new ATOM 0 HD21 ASN A 30 14.153 -0.502 -3.558 1.00 0.00 H new ATOM 0 HD22 ASN A 30 14.732 0.050 -1.983 1.00 0.00 H new ATOM 460 N LYS A 31 10.065 2.954 -2.509 1.00 0.00 N ATOM 461 CA LYS A 31 9.555 3.931 -3.454 1.00 0.00 C ATOM 462 C LYS A 31 8.130 3.679 -3.906 1.00 0.00 C ATOM 463 O LYS A 31 7.572 4.566 -4.552 1.00 0.00 O ATOM 464 CB LYS A 31 10.439 4.001 -4.731 1.00 0.00 C ATOM 465 CG LYS A 31 11.847 4.580 -4.496 1.00 0.00 C ATOM 466 CD LYS A 31 12.718 4.571 -5.758 1.00 0.00 C ATOM 467 CE LYS A 31 14.101 5.193 -5.517 1.00 0.00 C ATOM 468 NZ LYS A 31 14.928 5.166 -6.747 1.00 0.00 N ATOM 0 H LYS A 31 9.783 1.998 -2.725 1.00 0.00 H new ATOM 0 HA LYS A 31 9.579 4.870 -2.900 1.00 0.00 H new ATOM 0 HB2 LYS A 31 10.536 2.998 -5.147 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.929 4.608 -5.479 1.00 0.00 H new ATOM 0 HG2 LYS A 31 11.757 5.603 -4.131 1.00 0.00 H new ATOM 0 HG3 LYS A 31 12.344 4.006 -3.714 1.00 0.00 H new ATOM 0 HD2 LYS A 31 12.839 3.545 -6.106 1.00 0.00 H new ATOM 0 HD3 LYS A 31 12.209 5.118 -6.552 1.00 0.00 H new ATOM 0 HE2 LYS A 31 13.985 6.222 -5.178 1.00 0.00 H new ATOM 0 HE3 LYS A 31 14.612 4.651 -4.721 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 15.856 5.593 -6.551 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 15.058 4.182 -7.056 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 14.451 5.704 -7.498 1.00 0.00 H new ATOM 482 N LYS A 32 7.488 2.504 -3.638 1.00 0.00 N ATOM 483 CA LYS A 32 6.169 2.229 -4.185 1.00 0.00 C ATOM 484 C LYS A 32 5.366 1.441 -3.201 1.00 0.00 C ATOM 485 O LYS A 32 5.901 0.631 -2.448 1.00 0.00 O ATOM 486 CB LYS A 32 6.177 1.597 -5.604 1.00 0.00 C ATOM 487 CG LYS A 32 6.709 0.160 -5.741 1.00 0.00 C ATOM 488 CD LYS A 32 5.632 -0.941 -5.682 1.00 0.00 C ATOM 489 CE LYS A 32 6.128 -2.339 -6.084 1.00 0.00 C ATOM 490 NZ LYS A 32 7.159 -2.843 -5.146 1.00 0.00 N ATOM 0 H LYS A 32 7.872 1.760 -3.056 1.00 0.00 H new ATOM 0 HA LYS A 32 5.684 3.193 -4.342 1.00 0.00 H new ATOM 0 HB2 LYS A 32 5.156 1.615 -5.985 1.00 0.00 H new ATOM 0 HB3 LYS A 32 6.772 2.239 -6.254 1.00 0.00 H new ATOM 0 HG2 LYS A 32 7.243 0.075 -6.687 1.00 0.00 H new ATOM 0 HG3 LYS A 32 7.435 -0.020 -4.948 1.00 0.00 H new ATOM 0 HD2 LYS A 32 5.234 -0.988 -4.669 1.00 0.00 H new ATOM 0 HD3 LYS A 32 4.807 -0.660 -6.336 1.00 0.00 H new ATOM 0 HE2 LYS A 32 5.287 -3.031 -6.107 1.00 0.00 H new ATOM 0 HE3 LYS A 32 6.539 -2.304 -7.093 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 7.471 -3.788 -5.448 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 7.972 -2.195 -5.143 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 6.758 -2.900 -4.188 1.00 0.00 H new HETATM 504 N ABA A 33 4.018 1.665 -3.242 1.00 0.00 N HETATM 505 CA ABA A 33 2.959 1.148 -2.400 1.00 0.00 C HETATM 506 C ABA A 33 2.707 -0.325 -2.645 1.00 0.00 C HETATM 507 O ABA A 33 2.666 -0.785 -3.785 1.00 0.00 O HETATM 508 CB ABA A 33 1.669 1.960 -2.653 1.00 0.00 C HETATM 509 CG ABA A 33 0.454 1.508 -1.833 1.00 0.00 C HETATM 0 HG3 ABA A 33 0.678 1.598 -0.770 1.00 0.00 H new HETATM 0 HG2 ABA A 33 0.222 0.469 -2.068 1.00 0.00 H new HETATM 0 HG1 ABA A 33 -0.403 2.135 -2.077 1.00 0.00 H new HETATM 0 HB3 ABA A 33 1.419 1.897 -3.712 1.00 0.00 H new HETATM 0 HB2 ABA A 33 1.868 3.009 -2.434 1.00 0.00 H new HETATM 0 HA ABA A 33 3.269 1.251 -1.360 1.00 0.00 H new ATOM 517 N ARG A 34 2.550 -1.082 -1.533 1.00 0.00 N ATOM 518 CA ARG A 34 2.437 -2.517 -1.502 1.00 0.00 C ATOM 519 C ARG A 34 1.211 -2.792 -0.672 1.00 0.00 C ATOM 520 O ARG A 34 0.532 -1.864 -0.233 1.00 0.00 O ATOM 521 CB ARG A 34 3.738 -3.135 -0.924 1.00 0.00 C ATOM 522 CG ARG A 34 4.248 -4.338 -1.729 1.00 0.00 C ATOM 523 CD ARG A 34 5.708 -4.683 -1.406 1.00 0.00 C ATOM 524 NE ARG A 34 6.156 -5.756 -2.363 1.00 0.00 N ATOM 525 CZ ARG A 34 7.449 -5.919 -2.786 1.00 0.00 C ATOM 526 NH1 ARG A 34 8.451 -5.113 -2.327 1.00 0.00 N ATOM 527 NH2 ARG A 34 7.737 -6.904 -3.687 1.00 0.00 N ATOM 0 H ARG A 34 2.499 -0.667 -0.603 1.00 0.00 H new ATOM 0 HA ARG A 34 2.325 -2.971 -2.487 1.00 0.00 H new ATOM 0 HB2 ARG A 34 4.514 -2.370 -0.896 1.00 0.00 H new ATOM 0 HB3 ARG A 34 3.559 -3.445 0.105 1.00 0.00 H new ATOM 0 HG2 ARG A 34 3.619 -5.203 -1.521 1.00 0.00 H new ATOM 0 HG3 ARG A 34 4.155 -4.125 -2.794 1.00 0.00 H new ATOM 0 HD2 ARG A 34 6.339 -3.799 -1.502 1.00 0.00 H new ATOM 0 HD3 ARG A 34 5.799 -5.029 -0.376 1.00 0.00 H new ATOM 0 HE ARG A 34 5.452 -6.403 -2.719 1.00 0.00 H new ATOM 0 HH11 ARG A 34 8.243 -4.373 -1.657 1.00 0.00 H new ATOM 0 HH12 ARG A 34 9.407 -5.251 -2.655 1.00 0.00 H new ATOM 0 HH21 ARG A 34 6.993 -7.508 -4.037 1.00 0.00 H new ATOM 0 HH22 ARG A 34 8.696 -7.036 -4.010 1.00 0.00 H new ATOM 541 N CYS A 35 0.889 -4.089 -0.445 1.00 0.00 N ATOM 542 CA CYS A 35 -0.281 -4.499 0.290 1.00 0.00 C ATOM 543 C CYS A 35 0.144 -5.730 1.030 1.00 0.00 C ATOM 544 O CYS A 35 0.915 -6.554 0.540 1.00 0.00 O ATOM 545 CB CYS A 35 -1.549 -4.710 -0.583 1.00 0.00 C ATOM 546 SG CYS A 35 -3.079 -4.103 0.193 1.00 0.00 S ATOM 0 H CYS A 35 1.454 -4.869 -0.780 1.00 0.00 H new ATOM 0 HA CYS A 35 -0.609 -3.710 0.967 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.410 -4.203 -1.538 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.658 -5.773 -0.799 1.00 0.00 H new ATOM 551 N TYR A 36 -0.347 -5.813 2.282 1.00 0.00 N ATOM 552 CA TYR A 36 0.132 -6.666 3.349 1.00 0.00 C ATOM 553 C TYR A 36 -1.083 -7.353 3.919 1.00 0.00 C ATOM 554 O TYR A 36 -1.175 -7.632 5.113 1.00 0.00 O ATOM 555 CB TYR A 36 0.839 -5.791 4.416 1.00 0.00 C ATOM 556 CG TYR A 36 2.264 -5.539 4.020 1.00 0.00 C ATOM 557 CD1 TYR A 36 2.573 -4.456 3.188 1.00 0.00 C ATOM 558 CD2 TYR A 36 3.301 -6.359 4.489 1.00 0.00 C ATOM 559 CE1 TYR A 36 3.902 -4.161 2.863 1.00 0.00 C ATOM 560 CE2 TYR A 36 4.633 -6.079 4.156 1.00 0.00 C ATOM 561 CZ TYR A 36 4.936 -4.972 3.351 1.00 0.00 C ATOM 562 OH TYR A 36 6.279 -4.669 3.030 1.00 0.00 O ATOM 0 H TYR A 36 -1.139 -5.243 2.578 1.00 0.00 H new ATOM 0 HA TYR A 36 0.853 -7.405 3.000 1.00 0.00 H new ATOM 0 HB2 TYR A 36 0.312 -4.843 4.527 1.00 0.00 H new ATOM 0 HB3 TYR A 36 0.806 -6.289 5.385 1.00 0.00 H new ATOM 0 HD1 TYR A 36 1.777 -3.842 2.793 1.00 0.00 H new ATOM 0 HD2 TYR A 36 3.071 -7.212 5.111 1.00 0.00 H new ATOM 0 HE1 TYR A 36 4.130 -3.311 2.238 1.00 0.00 H new ATOM 0 HE2 TYR A 36 5.426 -6.716 4.519 1.00 0.00 H new ATOM 0 HH TYR A 36 6.872 -5.328 3.448 1.00 0.00 H new ATOM 572 N SER A 37 -2.045 -7.639 3.014 1.00 0.00 N ATOM 573 CA SER A 37 -3.332 -8.262 3.267 1.00 0.00 C ATOM 574 C SER A 37 -3.174 -9.720 3.747 1.00 0.00 C ATOM 575 O SER A 37 -2.586 -10.531 2.983 1.00 0.00 O ATOM 576 CB SER A 37 -4.222 -8.260 1.997 1.00 0.00 C ATOM 577 OG SER A 37 -5.572 -8.598 2.291 1.00 0.00 O ATOM 578 OXT SER A 37 -3.646 -10.028 4.872 1.00 0.00 O ATOM 0 H SER A 37 -1.919 -7.420 2.026 1.00 0.00 H new ATOM 0 HA SER A 37 -3.808 -7.672 4.050 1.00 0.00 H new ATOM 0 HB2 SER A 37 -4.188 -7.275 1.532 1.00 0.00 H new ATOM 0 HB3 SER A 37 -3.821 -8.968 1.272 1.00 0.00 H new ATOM 0 HG SER A 37 -6.100 -8.584 1.465 1.00 0.00 H new TER 584 SER A 37