USER MOD reduce.3.24.130724 H: found=0, std=0, add=287, rem=0, adj=12 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 21 HIS :FLIP no HD1:sc= -0.852 F(o=-2,f=-0.82) USER MOD Set 1.2: A 37 SER OG : rot 53:sc= 0.028 USER MOD Single : A 1 PCA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 THR OG1 : rot -130:sc= -0.269 USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0.15) 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=-0.00418 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00407) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= -0.0924 X(o=-0.092,f=-0.058) USER MOD Single : A 22 ASN : amide:sc=-0.000557 K(o=-0.00056,f=-0.77) USER MOD Single : A 23 THR OG1 : rot -126:sc= 0.322 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 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= 0.227 K(o=0.23,f=-3.4!) 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 -4.918 -7.637 -4.507 1.00 0.00 N HETATM 2 CA PCA A 1 -3.807 -7.460 -5.392 1.00 0.00 C HETATM 3 CB PCA A 1 -4.435 -6.756 -6.616 1.00 0.00 C HETATM 4 CG PCA A 1 -5.884 -7.268 -6.634 1.00 0.00 C HETATM 5 CD PCA A 1 -6.094 -7.538 -5.173 1.00 0.00 C HETATM 6 OE PCA A 1 -7.205 -7.646 -4.659 1.00 0.00 O HETATM 7 C PCA A 1 -2.690 -6.674 -4.761 1.00 0.00 C HETATM 8 O PCA A 1 -2.703 -6.392 -3.563 1.00 0.00 O HETATM 0 H2 PCA A 1 -5.661 -8.184 -4.987 1.00 0.00 H new HETATM 0 HA PCA A 1 -3.323 -8.399 -5.662 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -4.396 -5.671 -6.517 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -3.910 -7.011 -7.536 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -6.581 -6.526 -7.023 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -6.000 -8.165 -7.243 1.00 0.00 H new ATOM 15 N PHE A 2 -1.692 -6.294 -5.605 1.00 0.00 N ATOM 16 CA PHE A 2 -0.578 -5.428 -5.284 1.00 0.00 C ATOM 17 C PHE A 2 -0.752 -4.204 -6.149 1.00 0.00 C ATOM 18 O PHE A 2 -1.417 -4.243 -7.183 1.00 0.00 O ATOM 19 CB PHE A 2 0.805 -6.086 -5.560 1.00 0.00 C ATOM 20 CG PHE A 2 1.006 -7.317 -4.706 1.00 0.00 C ATOM 21 CD1 PHE A 2 0.806 -7.286 -3.311 1.00 0.00 C ATOM 22 CD2 PHE A 2 1.408 -8.527 -5.301 1.00 0.00 C ATOM 23 CE1 PHE A 2 0.970 -8.445 -2.541 1.00 0.00 C ATOM 24 CE2 PHE A 2 1.584 -9.682 -4.530 1.00 0.00 C ATOM 25 CZ PHE A 2 1.359 -9.642 -3.149 1.00 0.00 C ATOM 0 H PHE A 2 -1.663 -6.613 -6.573 1.00 0.00 H new ATOM 0 HA PHE A 2 -0.582 -5.198 -4.219 1.00 0.00 H new ATOM 0 HB2 PHE A 2 0.878 -6.355 -6.614 1.00 0.00 H new ATOM 0 HB3 PHE A 2 1.599 -5.367 -5.359 1.00 0.00 H new ATOM 0 HD1 PHE A 2 0.524 -6.360 -2.831 1.00 0.00 H new ATOM 0 HD2 PHE A 2 1.583 -8.565 -6.366 1.00 0.00 H new ATOM 0 HE1 PHE A 2 0.796 -8.413 -1.476 1.00 0.00 H new ATOM 0 HE2 PHE A 2 1.893 -10.604 -5.000 1.00 0.00 H new ATOM 0 HZ PHE A 2 1.486 -10.535 -2.554 1.00 0.00 H new ATOM 35 N THR A 3 -0.156 -3.070 -5.701 1.00 0.00 N ATOM 36 CA THR A 3 -0.331 -1.737 -6.243 1.00 0.00 C ATOM 37 C THR A 3 1.009 -1.315 -6.821 1.00 0.00 C ATOM 38 O THR A 3 2.026 -1.976 -6.609 1.00 0.00 O ATOM 39 CB THR A 3 -0.828 -0.775 -5.160 1.00 0.00 C ATOM 40 OG1 THR A 3 -0.184 -1.028 -3.919 1.00 0.00 O ATOM 41 CG2 THR A 3 -2.344 -0.957 -4.941 1.00 0.00 C ATOM 0 H THR A 3 0.489 -3.083 -4.911 1.00 0.00 H new ATOM 0 HA THR A 3 -1.089 -1.722 -7.026 1.00 0.00 H new ATOM 0 HB THR A 3 -0.604 0.237 -5.497 1.00 0.00 H new ATOM 0 HG1 THR A 3 -0.857 -1.102 -3.210 1.00 0.00 H new ATOM 0 HG21 THR A 3 -2.685 -0.268 -4.169 1.00 0.00 H new ATOM 0 HG22 THR A 3 -2.873 -0.751 -5.871 1.00 0.00 H new ATOM 0 HG23 THR A 3 -2.546 -1.981 -4.628 1.00 0.00 H new ATOM 49 N ASN A 4 1.020 -0.188 -7.578 1.00 0.00 N ATOM 50 CA ASN A 4 2.194 0.345 -8.233 1.00 0.00 C ATOM 51 C ASN A 4 2.057 1.850 -8.255 1.00 0.00 C ATOM 52 O ASN A 4 2.179 2.491 -9.297 1.00 0.00 O ATOM 53 CB ASN A 4 2.447 -0.279 -9.647 1.00 0.00 C ATOM 54 CG ASN A 4 1.176 -0.402 -10.520 1.00 0.00 C ATOM 55 OD1 ASN A 4 0.672 0.591 -11.057 1.00 0.00 O ATOM 56 ND2 ASN A 4 0.667 -1.665 -10.663 1.00 0.00 N ATOM 0 H ASN A 4 0.183 0.372 -7.740 1.00 0.00 H new ATOM 0 HA ASN A 4 3.087 0.069 -7.673 1.00 0.00 H new ATOM 0 HB2 ASN A 4 3.180 0.331 -10.175 1.00 0.00 H new ATOM 0 HB3 ASN A 4 2.886 -1.269 -9.522 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -0.165 -1.818 -11.233 1.00 0.00 H new ATOM 0 HD22 ASN A 4 1.119 -2.453 -10.199 1.00 0.00 H new ATOM 63 N VAL A 5 1.839 2.450 -7.047 1.00 0.00 N ATOM 64 CA VAL A 5 1.838 3.888 -6.773 1.00 0.00 C ATOM 65 C VAL A 5 3.223 4.242 -6.240 1.00 0.00 C ATOM 66 O VAL A 5 4.127 3.412 -6.280 1.00 0.00 O ATOM 67 CB VAL A 5 0.711 4.303 -5.809 1.00 0.00 C ATOM 68 CG1 VAL A 5 0.272 5.760 -6.078 1.00 0.00 C ATOM 69 CG2 VAL A 5 -0.489 3.351 -5.987 1.00 0.00 C ATOM 0 H VAL A 5 1.652 1.901 -6.208 1.00 0.00 H new ATOM 0 HA VAL A 5 1.633 4.446 -7.687 1.00 0.00 H new ATOM 0 HB VAL A 5 1.080 4.240 -4.785 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -0.525 6.033 -5.386 1.00 0.00 H new ATOM 0 HG12 VAL A 5 1.121 6.428 -5.935 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -0.091 5.848 -7.102 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -1.289 3.642 -5.306 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -0.849 3.407 -7.014 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -0.179 2.330 -5.767 1.00 0.00 H new ATOM 79 N SER A 6 3.424 5.485 -5.728 1.00 0.00 N ATOM 80 CA SER A 6 4.633 5.935 -5.060 1.00 0.00 C ATOM 81 C SER A 6 4.330 6.148 -3.596 1.00 0.00 C ATOM 82 O SER A 6 3.345 6.793 -3.237 1.00 0.00 O ATOM 83 CB SER A 6 5.274 7.196 -5.706 1.00 0.00 C ATOM 84 OG SER A 6 4.326 8.215 -6.011 1.00 0.00 O ATOM 0 H SER A 6 2.711 6.213 -5.781 1.00 0.00 H new ATOM 0 HA SER A 6 5.386 5.156 -5.174 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.027 7.600 -5.029 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.791 6.905 -6.620 1.00 0.00 H new ATOM 0 HG SER A 6 4.787 8.981 -6.412 1.00 0.00 H new ATOM 90 N CYS A 7 5.210 5.593 -2.725 1.00 0.00 N ATOM 91 CA CYS A 7 5.086 5.707 -1.276 1.00 0.00 C ATOM 92 C CYS A 7 6.456 5.947 -0.691 1.00 0.00 C ATOM 93 O CYS A 7 7.472 5.498 -1.212 1.00 0.00 O ATOM 94 CB CYS A 7 4.364 4.493 -0.639 1.00 0.00 C ATOM 95 SG CYS A 7 4.237 4.416 1.194 1.00 0.00 S ATOM 0 H CYS A 7 6.023 5.055 -3.024 1.00 0.00 H new ATOM 0 HA CYS A 7 4.447 6.558 -1.040 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.353 4.458 -1.044 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.873 3.590 -0.975 1.00 0.00 H new ATOM 100 N THR A 8 6.474 6.665 0.463 1.00 0.00 N ATOM 101 CA THR A 8 7.643 6.954 1.279 1.00 0.00 C ATOM 102 C THR A 8 7.298 6.581 2.712 1.00 0.00 C ATOM 103 O THR A 8 8.068 5.892 3.380 1.00 0.00 O ATOM 104 CB THR A 8 8.157 8.399 1.165 1.00 0.00 C ATOM 105 OG1 THR A 8 7.114 9.367 1.271 1.00 0.00 O ATOM 106 CG2 THR A 8 8.876 8.573 -0.192 1.00 0.00 C ATOM 0 H THR A 8 5.623 7.070 0.853 1.00 0.00 H new ATOM 0 HA THR A 8 8.479 6.359 0.910 1.00 0.00 H new ATOM 0 HB THR A 8 8.841 8.568 1.997 1.00 0.00 H new ATOM 0 HG1 THR A 8 7.494 10.267 1.194 1.00 0.00 H new ATOM 0 HG21 THR A 8 9.244 9.595 -0.281 1.00 0.00 H new ATOM 0 HG22 THR A 8 9.715 7.879 -0.251 1.00 0.00 H new ATOM 0 HG23 THR A 8 8.177 8.367 -1.003 1.00 0.00 H new ATOM 114 N THR A 9 6.117 7.054 3.209 1.00 0.00 N ATOM 115 CA THR A 9 5.612 6.889 4.566 1.00 0.00 C ATOM 116 C THR A 9 4.539 5.821 4.576 1.00 0.00 C ATOM 117 O THR A 9 3.586 5.889 3.802 1.00 0.00 O ATOM 118 CB THR A 9 5.062 8.196 5.156 1.00 0.00 C ATOM 119 OG1 THR A 9 4.255 8.925 4.232 1.00 0.00 O ATOM 120 CG2 THR A 9 6.252 9.083 5.560 1.00 0.00 C ATOM 0 H THR A 9 5.472 7.587 2.625 1.00 0.00 H new ATOM 0 HA THR A 9 6.450 6.588 5.195 1.00 0.00 H new ATOM 0 HB THR A 9 4.435 7.934 6.008 1.00 0.00 H new ATOM 0 HG1 THR A 9 3.930 9.745 4.658 1.00 0.00 H new ATOM 0 HG21 THR A 9 5.882 10.018 5.982 1.00 0.00 H new ATOM 0 HG22 THR A 9 6.857 8.564 6.303 1.00 0.00 H new ATOM 0 HG23 THR A 9 6.861 9.297 4.682 1.00 0.00 H new ATOM 128 N SER A 10 4.668 4.825 5.499 1.00 0.00 N ATOM 129 CA SER A 10 3.782 3.679 5.684 1.00 0.00 C ATOM 130 C SER A 10 2.616 4.022 6.603 1.00 0.00 C ATOM 131 O SER A 10 2.547 3.586 7.752 1.00 0.00 O ATOM 132 CB SER A 10 4.565 2.424 6.177 1.00 0.00 C ATOM 133 OG SER A 10 5.401 2.687 7.302 1.00 0.00 O ATOM 0 H SER A 10 5.443 4.817 6.162 1.00 0.00 H new ATOM 0 HA SER A 10 3.360 3.427 4.711 1.00 0.00 H new ATOM 0 HB2 SER A 10 3.854 1.640 6.437 1.00 0.00 H new ATOM 0 HB3 SER A 10 5.177 2.042 5.360 1.00 0.00 H new ATOM 0 HG SER A 10 5.863 1.864 7.565 1.00 0.00 H new ATOM 139 N LYS A 11 1.674 4.826 6.049 1.00 0.00 N ATOM 140 CA LYS A 11 0.476 5.331 6.686 1.00 0.00 C ATOM 141 C LYS A 11 -0.306 6.094 5.637 1.00 0.00 C ATOM 142 O LYS A 11 -1.535 6.118 5.691 1.00 0.00 O ATOM 143 CB LYS A 11 0.673 6.174 7.986 1.00 0.00 C ATOM 144 CG LYS A 11 0.036 5.510 9.227 1.00 0.00 C ATOM 145 CD LYS A 11 -1.500 5.402 9.172 1.00 0.00 C ATOM 146 CE LYS A 11 -2.115 4.648 10.360 1.00 0.00 C ATOM 147 NZ LYS A 11 -1.865 5.350 11.641 1.00 0.00 N ATOM 0 H LYS A 11 1.755 5.147 5.084 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.069 4.465 7.060 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.739 6.319 8.163 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.237 7.163 7.843 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.455 4.510 9.344 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.317 6.079 10.113 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.924 6.406 9.133 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.786 4.899 8.248 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -3.189 4.541 10.207 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.698 3.642 10.408 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.309 4.821 12.419 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.840 5.415 11.807 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -2.270 6.307 11.597 1.00 0.00 H new ATOM 161 N GLU A 12 0.397 6.731 4.648 1.00 0.00 N ATOM 162 CA GLU A 12 -0.105 7.491 3.507 1.00 0.00 C ATOM 163 C GLU A 12 -0.978 6.727 2.512 1.00 0.00 C ATOM 164 O GLU A 12 -1.981 7.243 2.021 1.00 0.00 O ATOM 165 CB GLU A 12 1.118 8.094 2.756 1.00 0.00 C ATOM 166 CG GLU A 12 0.924 9.498 2.150 1.00 0.00 C ATOM 167 CD GLU A 12 0.099 9.462 0.865 1.00 0.00 C ATOM 168 OE1 GLU A 12 0.544 8.794 -0.106 1.00 0.00 O ATOM 169 OE2 GLU A 12 -0.986 10.104 0.836 1.00 0.00 O ATOM 0 H GLU A 12 1.417 6.710 4.650 1.00 0.00 H new ATOM 0 HA GLU A 12 -0.770 8.246 3.926 1.00 0.00 H new ATOM 0 HB2 GLU A 12 1.959 8.134 3.448 1.00 0.00 H new ATOM 0 HB3 GLU A 12 1.397 7.411 1.954 1.00 0.00 H new ATOM 0 HG2 GLU A 12 0.431 10.142 2.879 1.00 0.00 H new ATOM 0 HG3 GLU A 12 1.898 9.940 1.942 1.00 0.00 H new HETATM 176 N ABA A 13 -0.566 5.471 2.195 1.00 0.00 N HETATM 177 CA ABA A 13 -1.089 4.633 1.129 1.00 0.00 C HETATM 178 C ABA A 13 -1.932 3.485 1.651 1.00 0.00 C HETATM 179 O ABA A 13 -1.974 2.401 1.071 1.00 0.00 O HETATM 180 CB ABA A 13 0.077 4.131 0.253 1.00 0.00 C HETATM 181 CG ABA A 13 1.171 3.351 0.994 1.00 0.00 C HETATM 0 HG3 ABA A 13 0.735 2.468 1.461 1.00 0.00 H new HETATM 0 HG2 ABA A 13 1.614 3.986 1.761 1.00 0.00 H new HETATM 0 HG1 ABA A 13 1.942 3.044 0.287 1.00 0.00 H new HETATM 0 HB3 ABA A 13 0.536 4.989 -0.237 1.00 0.00 H new HETATM 0 HB2 ABA A 13 -0.330 3.495 -0.533 1.00 0.00 H new HETATM 0 HA ABA A 13 -1.759 5.238 0.519 1.00 0.00 H new ATOM 189 N TRP A 14 -2.647 3.729 2.780 1.00 0.00 N ATOM 190 CA TRP A 14 -3.564 2.825 3.460 1.00 0.00 C ATOM 191 C TRP A 14 -4.992 2.947 2.948 1.00 0.00 C ATOM 192 O TRP A 14 -5.802 2.050 3.173 1.00 0.00 O ATOM 193 CB TRP A 14 -3.528 3.038 5.006 1.00 0.00 C ATOM 194 CG TRP A 14 -2.265 2.506 5.672 1.00 0.00 C ATOM 195 CD1 TRP A 14 -0.975 2.526 5.217 1.00 0.00 C ATOM 196 CD2 TRP A 14 -2.252 1.693 6.863 1.00 0.00 C ATOM 197 NE1 TRP A 14 -0.172 1.757 6.014 1.00 0.00 N ATOM 198 CE2 TRP A 14 -0.935 1.208 7.012 1.00 0.00 C ATOM 199 CE3 TRP A 14 -3.259 1.320 7.752 1.00 0.00 C ATOM 200 CZ2 TRP A 14 -0.610 0.304 8.013 1.00 0.00 C ATOM 201 CZ3 TRP A 14 -2.936 0.384 8.748 1.00 0.00 C ATOM 202 CH2 TRP A 14 -1.637 -0.133 8.857 1.00 0.00 C ATOM 0 H TRP A 14 -2.582 4.628 3.258 1.00 0.00 H new ATOM 0 HA TRP A 14 -3.220 1.816 3.235 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -3.618 4.103 5.219 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -4.395 2.550 5.451 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -0.637 3.073 4.349 1.00 0.00 H new ATOM 0 HE1 TRP A 14 0.830 1.615 5.887 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -4.253 1.736 7.677 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 0.403 -0.051 8.137 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -3.699 0.058 9.440 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -1.425 -0.882 9.606 1.00 0.00 H new ATOM 213 N SER A 15 -5.322 4.058 2.215 1.00 0.00 N ATOM 214 CA SER A 15 -6.568 4.319 1.513 1.00 0.00 C ATOM 215 C SER A 15 -6.519 3.808 0.075 1.00 0.00 C ATOM 216 O SER A 15 -7.501 3.901 -0.658 1.00 0.00 O ATOM 217 CB SER A 15 -6.937 5.835 1.557 1.00 0.00 C ATOM 218 OG SER A 15 -5.878 6.683 1.118 1.00 0.00 O ATOM 0 H SER A 15 -4.663 4.829 2.109 1.00 0.00 H new ATOM 0 HA SER A 15 -7.353 3.769 2.031 1.00 0.00 H new ATOM 0 HB2 SER A 15 -7.814 6.007 0.933 1.00 0.00 H new ATOM 0 HB3 SER A 15 -7.212 6.106 2.576 1.00 0.00 H new ATOM 0 HG SER A 15 -6.167 7.618 1.166 1.00 0.00 H new ATOM 224 N VAL A 16 -5.343 3.245 -0.333 1.00 0.00 N ATOM 225 CA VAL A 16 -5.050 2.682 -1.649 1.00 0.00 C ATOM 226 C VAL A 16 -5.291 1.183 -1.602 1.00 0.00 C ATOM 227 O VAL A 16 -5.788 0.616 -2.568 1.00 0.00 O ATOM 228 CB VAL A 16 -3.625 3.005 -2.113 1.00 0.00 C ATOM 229 CG1 VAL A 16 -3.368 2.511 -3.554 1.00 0.00 C ATOM 230 CG2 VAL A 16 -3.410 4.533 -2.031 1.00 0.00 C ATOM 0 H VAL A 16 -4.543 3.178 0.296 1.00 0.00 H new ATOM 0 HA VAL A 16 -5.715 3.138 -2.383 1.00 0.00 H new ATOM 0 HB VAL A 16 -2.921 2.488 -1.462 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -2.348 2.758 -3.847 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -3.507 1.431 -3.598 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -4.068 2.995 -4.235 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -2.399 4.776 -2.359 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -4.131 5.037 -2.674 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -3.548 4.865 -1.002 1.00 0.00 H new ATOM 240 N CYS A 17 -5.002 0.514 -0.448 1.00 0.00 N ATOM 241 CA CYS A 17 -5.370 -0.866 -0.112 1.00 0.00 C ATOM 242 C CYS A 17 -6.863 -1.077 0.120 1.00 0.00 C ATOM 243 O CYS A 17 -7.357 -2.197 0.002 1.00 0.00 O ATOM 244 CB CYS A 17 -4.643 -1.305 1.190 1.00 0.00 C ATOM 245 SG CYS A 17 -2.897 -1.707 0.926 1.00 0.00 S ATOM 0 H CYS A 17 -4.477 0.961 0.304 1.00 0.00 H new ATOM 0 HA CYS A 17 -5.074 -1.458 -0.978 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.718 -0.507 1.928 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -5.151 -2.174 1.608 1.00 0.00 H new ATOM 250 N GLN A 18 -7.596 0.017 0.465 1.00 0.00 N ATOM 251 CA GLN A 18 -8.987 0.062 0.843 1.00 0.00 C ATOM 252 C GLN A 18 -9.911 0.203 -0.346 1.00 0.00 C ATOM 253 O GLN A 18 -10.927 -0.482 -0.440 1.00 0.00 O ATOM 254 CB GLN A 18 -9.168 1.250 1.815 1.00 0.00 C ATOM 255 CG GLN A 18 -10.461 1.211 2.639 1.00 0.00 C ATOM 256 CD GLN A 18 -11.656 1.875 1.943 1.00 0.00 C ATOM 257 OE1 GLN A 18 -12.661 1.214 1.656 1.00 0.00 O ATOM 258 NE2 GLN A 18 -11.535 3.214 1.685 1.00 0.00 N ATOM 0 H GLN A 18 -7.174 0.946 0.479 1.00 0.00 H new ATOM 0 HA GLN A 18 -9.255 -0.881 1.319 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -8.319 1.276 2.498 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -9.146 2.177 1.242 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -10.710 0.173 2.858 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -10.287 1.706 3.595 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -10.681 3.708 1.944 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -12.299 3.717 1.233 1.00 0.00 H new ATOM 267 N ARG A 19 -9.556 1.130 -1.277 1.00 0.00 N ATOM 268 CA ARG A 19 -10.313 1.502 -2.472 1.00 0.00 C ATOM 269 C ARG A 19 -10.125 0.545 -3.643 1.00 0.00 C ATOM 270 O ARG A 19 -11.011 0.422 -4.487 1.00 0.00 O ATOM 271 CB ARG A 19 -10.131 3.014 -2.833 1.00 0.00 C ATOM 272 CG ARG A 19 -9.349 3.465 -4.088 1.00 0.00 C ATOM 273 CD ARG A 19 -10.173 3.388 -5.390 1.00 0.00 C ATOM 274 NE ARG A 19 -9.854 4.570 -6.256 1.00 0.00 N ATOM 275 CZ ARG A 19 -10.376 4.734 -7.512 1.00 0.00 C ATOM 276 NH1 ARG A 19 -11.136 3.755 -8.085 1.00 0.00 N ATOM 277 NH2 ARG A 19 -10.142 5.892 -8.196 1.00 0.00 N ATOM 0 H ARG A 19 -8.686 1.657 -1.196 1.00 0.00 H new ATOM 0 HA ARG A 19 -11.367 1.385 -2.219 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -11.131 3.441 -2.914 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -9.651 3.487 -1.976 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -9.008 4.490 -3.944 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -8.459 2.844 -4.194 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -9.947 2.463 -5.921 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -11.238 3.371 -5.158 1.00 0.00 H new ATOM 0 HE ARG A 19 -9.221 5.283 -5.894 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -11.321 2.890 -7.577 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -11.519 3.889 -9.021 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -9.581 6.630 -7.772 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -10.528 6.019 -9.131 1.00 0.00 H new ATOM 291 N LEU A 20 -8.966 -0.182 -3.698 1.00 0.00 N ATOM 292 CA LEU A 20 -8.601 -1.180 -4.707 1.00 0.00 C ATOM 293 C LEU A 20 -9.193 -2.519 -4.331 1.00 0.00 C ATOM 294 O LEU A 20 -10.020 -3.066 -5.059 1.00 0.00 O ATOM 295 CB LEU A 20 -7.062 -1.345 -4.834 1.00 0.00 C ATOM 296 CG LEU A 20 -6.365 -0.416 -5.857 1.00 0.00 C ATOM 297 CD1 LEU A 20 -6.488 -0.955 -7.296 1.00 0.00 C ATOM 298 CD2 LEU A 20 -6.767 1.070 -5.786 1.00 0.00 C ATOM 0 H LEU A 20 -8.236 -0.068 -2.995 1.00 0.00 H new ATOM 0 HA LEU A 20 -8.992 -0.832 -5.663 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -6.616 -1.174 -3.854 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -6.848 -2.379 -5.106 1.00 0.00 H new ATOM 0 HG LEU A 20 -5.317 -0.435 -5.557 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -5.986 -0.274 -7.984 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -6.024 -1.940 -7.357 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -7.541 -1.033 -7.567 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -6.221 1.631 -6.544 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -7.838 1.166 -5.964 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -6.527 1.465 -4.799 1.00 0.00 H new ATOM 310 N HIS A 21 -8.784 -3.053 -3.145 1.00 0.00 N ATOM 311 CA HIS A 21 -9.371 -4.222 -2.521 1.00 0.00 C ATOM 312 C HIS A 21 -10.319 -3.745 -1.439 1.00 0.00 C ATOM 313 O HIS A 21 -11.332 -3.119 -1.749 1.00 0.00 O ATOM 314 CB HIS A 21 -8.347 -5.314 -2.062 1.00 0.00 C ATOM 315 CG HIS A 21 -6.927 -4.952 -1.725 1.00 0.00 C ATOM 316 ND1 HIS A 21 -5.995 -4.207 -2.385 1.00 0.00 N flip ATOM 317 CD2 HIS A 21 -6.215 -5.720 -0.827 1.00 0.00 C flip ATOM 318 CE1 HIS A 21 -4.728 -4.485 -1.915 1.00 0.00 C flip ATOM 319 NE2 HIS A 21 -4.910 -5.400 -0.985 1.00 0.00 N flip ATOM 0 H HIS A 21 -8.017 -2.655 -2.603 1.00 0.00 H new ATOM 0 HA HIS A 21 -9.936 -4.774 -3.272 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -8.770 -5.799 -1.182 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -8.306 -6.065 -2.851 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -6.621 -6.439 -0.131 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -3.794 -4.049 -2.238 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -4.153 -5.820 -0.445 1.00 0.00 H new ATOM 327 N ASN A 22 -10.022 -4.060 -0.159 1.00 0.00 N ATOM 328 CA ASN A 22 -10.925 -3.855 0.960 1.00 0.00 C ATOM 329 C ASN A 22 -10.193 -4.283 2.210 1.00 0.00 C ATOM 330 O ASN A 22 -10.644 -5.166 2.938 1.00 0.00 O ATOM 331 CB ASN A 22 -12.339 -4.550 0.852 1.00 0.00 C ATOM 332 CG ASN A 22 -12.325 -6.061 0.511 1.00 0.00 C ATOM 333 OD1 ASN A 22 -11.908 -6.473 -0.578 1.00 0.00 O ATOM 334 ND2 ASN A 22 -12.824 -6.895 1.475 1.00 0.00 N ATOM 0 H ASN A 22 -9.129 -4.470 0.114 1.00 0.00 H new ATOM 0 HA ASN A 22 -11.183 -2.796 0.974 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -12.862 -4.416 1.799 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -12.921 -4.031 0.090 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -12.863 -7.901 1.309 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -13.157 -6.511 2.359 1.00 0.00 H new ATOM 341 N THR A 23 -9.026 -3.649 2.493 1.00 0.00 N ATOM 342 CA THR A 23 -8.213 -3.957 3.651 1.00 0.00 C ATOM 343 C THR A 23 -7.609 -2.645 4.099 1.00 0.00 C ATOM 344 O THR A 23 -7.868 -1.592 3.519 1.00 0.00 O ATOM 345 CB THR A 23 -7.209 -5.092 3.371 1.00 0.00 C ATOM 346 OG1 THR A 23 -6.744 -5.720 4.557 1.00 0.00 O ATOM 347 CG2 THR A 23 -6.004 -4.666 2.515 1.00 0.00 C ATOM 0 H THR A 23 -8.639 -2.909 1.908 1.00 0.00 H new ATOM 0 HA THR A 23 -8.800 -4.369 4.472 1.00 0.00 H new ATOM 0 HB THR A 23 -7.787 -5.811 2.791 1.00 0.00 H new ATOM 0 HG1 THR A 23 -5.764 -5.710 4.570 1.00 0.00 H new ATOM 0 HG21 THR A 23 -5.345 -5.521 2.363 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.354 -4.302 1.549 1.00 0.00 H new ATOM 0 HG23 THR A 23 -5.458 -3.873 3.025 1.00 0.00 H new ATOM 355 N SER A 24 -6.772 -2.698 5.162 1.00 0.00 N ATOM 356 CA SER A 24 -6.073 -1.565 5.732 1.00 0.00 C ATOM 357 C SER A 24 -4.615 -1.928 5.872 1.00 0.00 C ATOM 358 O SER A 24 -3.778 -1.053 6.068 1.00 0.00 O ATOM 359 CB SER A 24 -6.636 -1.145 7.116 1.00 0.00 C ATOM 360 OG SER A 24 -7.989 -0.727 7.001 1.00 0.00 O ATOM 0 H SER A 24 -6.571 -3.571 5.650 1.00 0.00 H new ATOM 0 HA SER A 24 -6.210 -0.715 5.064 1.00 0.00 H new ATOM 0 HB2 SER A 24 -6.566 -1.981 7.812 1.00 0.00 H new ATOM 0 HB3 SER A 24 -6.034 -0.336 7.529 1.00 0.00 H new ATOM 0 HG SER A 24 -8.327 -0.468 7.883 1.00 0.00 H new ATOM 366 N ARG A 25 -4.262 -3.244 5.773 1.00 0.00 N ATOM 367 CA ARG A 25 -2.956 -3.802 6.088 1.00 0.00 C ATOM 368 C ARG A 25 -2.187 -3.865 4.797 1.00 0.00 C ATOM 369 O ARG A 25 -2.542 -4.595 3.872 1.00 0.00 O ATOM 370 CB ARG A 25 -3.023 -5.224 6.716 1.00 0.00 C ATOM 371 CG ARG A 25 -3.540 -5.276 8.172 1.00 0.00 C ATOM 372 CD ARG A 25 -5.017 -4.909 8.400 1.00 0.00 C ATOM 373 NE ARG A 25 -5.888 -5.747 7.498 1.00 0.00 N ATOM 374 CZ ARG A 25 -6.586 -6.850 7.921 1.00 0.00 C ATOM 375 NH1 ARG A 25 -6.571 -7.238 9.231 1.00 0.00 N ATOM 376 NH2 ARG A 25 -7.309 -7.576 7.018 1.00 0.00 N ATOM 0 H ARG A 25 -4.922 -3.955 5.457 1.00 0.00 H new ATOM 0 HA ARG A 25 -2.479 -3.166 6.834 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -3.667 -5.848 6.096 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -2.027 -5.665 6.685 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -3.378 -6.284 8.554 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -2.927 -4.605 8.774 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -5.288 -5.076 9.443 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -5.176 -3.850 8.195 1.00 0.00 H new ATOM 0 HE ARG A 25 -5.963 -5.478 6.517 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -6.034 -6.705 9.915 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -7.097 -8.061 9.525 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -7.327 -7.297 6.037 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -7.831 -8.397 7.325 1.00 0.00 H new ATOM 390 N GLY A 26 -1.133 -3.028 4.733 1.00 0.00 N ATOM 391 CA GLY A 26 -0.411 -2.732 3.525 1.00 0.00 C ATOM 392 C GLY A 26 0.331 -1.470 3.755 1.00 0.00 C ATOM 393 O GLY A 26 -0.221 -0.518 4.295 1.00 0.00 O ATOM 0 H GLY A 26 -0.768 -2.538 5.550 1.00 0.00 H new ATOM 0 HA2 GLY A 26 0.275 -3.542 3.279 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -1.096 -2.628 2.683 1.00 0.00 H new ATOM 397 N LYS A 27 1.629 -1.458 3.362 1.00 0.00 N ATOM 398 CA LYS A 27 2.620 -0.465 3.709 1.00 0.00 C ATOM 399 C LYS A 27 3.283 -0.118 2.403 1.00 0.00 C ATOM 400 O LYS A 27 2.616 -0.004 1.375 1.00 0.00 O ATOM 401 CB LYS A 27 3.657 -1.009 4.736 1.00 0.00 C ATOM 402 CG LYS A 27 3.026 -1.545 6.031 1.00 0.00 C ATOM 403 CD LYS A 27 4.064 -2.079 7.027 1.00 0.00 C ATOM 404 CE LYS A 27 3.409 -2.735 8.251 1.00 0.00 C ATOM 405 NZ LYS A 27 4.435 -3.265 9.180 1.00 0.00 N ATOM 0 H LYS A 27 2.011 -2.190 2.763 1.00 0.00 H new ATOM 0 HA LYS A 27 2.168 0.402 4.191 1.00 0.00 H new ATOM 0 HB2 LYS A 27 4.234 -1.806 4.267 1.00 0.00 H new ATOM 0 HB3 LYS A 27 4.358 -0.213 4.987 1.00 0.00 H new ATOM 0 HG2 LYS A 27 2.451 -0.749 6.505 1.00 0.00 H new ATOM 0 HG3 LYS A 27 2.324 -2.341 5.784 1.00 0.00 H new ATOM 0 HD2 LYS A 27 4.705 -2.805 6.527 1.00 0.00 H new ATOM 0 HD3 LYS A 27 4.705 -1.261 7.355 1.00 0.00 H new ATOM 0 HE2 LYS A 27 2.785 -2.006 8.769 1.00 0.00 H new ATOM 0 HE3 LYS A 27 2.753 -3.543 7.928 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 3.968 -3.704 9.999 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 5.013 -3.977 8.689 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 5.045 -2.487 9.504 1.00 0.00 H new ATOM 419 N CYS A 28 4.628 0.057 2.414 1.00 0.00 N ATOM 420 CA CYS A 28 5.413 0.262 1.224 1.00 0.00 C ATOM 421 C CYS A 28 6.818 -0.189 1.485 1.00 0.00 C ATOM 422 O CYS A 28 7.173 -0.557 2.604 1.00 0.00 O ATOM 423 CB CYS A 28 5.324 1.720 0.697 1.00 0.00 C ATOM 424 SG CYS A 28 5.674 3.116 1.800 1.00 0.00 S ATOM 0 H CYS A 28 5.181 0.056 3.271 1.00 0.00 H new ATOM 0 HA CYS A 28 5.003 -0.344 0.416 1.00 0.00 H new ATOM 0 HB2 CYS A 28 6.006 1.799 -0.150 1.00 0.00 H new ATOM 0 HB3 CYS A 28 4.316 1.861 0.308 1.00 0.00 H new ATOM 429 N MET A 29 7.664 -0.146 0.414 1.00 0.00 N ATOM 430 CA MET A 29 9.069 -0.484 0.388 1.00 0.00 C ATOM 431 C MET A 29 9.851 0.803 0.568 1.00 0.00 C ATOM 432 O MET A 29 9.640 1.529 1.537 1.00 0.00 O ATOM 433 CB MET A 29 9.398 -1.254 -0.922 1.00 0.00 C ATOM 434 CG MET A 29 10.686 -2.093 -0.879 1.00 0.00 C ATOM 435 SD MET A 29 11.026 -2.957 -2.443 1.00 0.00 S ATOM 436 CE MET A 29 12.552 -3.754 -1.864 1.00 0.00 C ATOM 0 H MET A 29 7.332 0.150 -0.504 1.00 0.00 H new ATOM 0 HA MET A 29 9.350 -1.157 1.198 1.00 0.00 H new ATOM 0 HB2 MET A 29 8.562 -1.912 -1.158 1.00 0.00 H new ATOM 0 HB3 MET A 29 9.478 -0.535 -1.737 1.00 0.00 H new ATOM 0 HG2 MET A 29 11.528 -1.444 -0.639 1.00 0.00 H new ATOM 0 HG3 MET A 29 10.609 -2.825 -0.075 1.00 0.00 H new ATOM 0 HE1 MET A 29 12.971 -4.362 -2.665 1.00 0.00 H new ATOM 0 HE2 MET A 29 13.273 -2.990 -1.573 1.00 0.00 H new ATOM 0 HE3 MET A 29 12.328 -4.388 -1.006 1.00 0.00 H new ATOM 446 N ASN A 30 10.764 1.123 -0.384 1.00 0.00 N ATOM 447 CA ASN A 30 11.541 2.348 -0.463 1.00 0.00 C ATOM 448 C ASN A 30 10.808 3.479 -1.166 1.00 0.00 C ATOM 449 O ASN A 30 10.872 4.631 -0.732 1.00 0.00 O ATOM 450 CB ASN A 30 12.980 2.119 -1.043 1.00 0.00 C ATOM 451 CG ASN A 30 13.057 1.471 -2.447 1.00 0.00 C ATOM 452 OD1 ASN A 30 12.171 0.738 -2.900 1.00 0.00 O ATOM 453 ND2 ASN A 30 14.197 1.758 -3.148 1.00 0.00 N ATOM 0 H ASN A 30 10.976 0.486 -1.151 1.00 0.00 H new ATOM 0 HA ASN A 30 11.673 2.673 0.569 1.00 0.00 H new ATOM 0 HB2 ASN A 30 13.491 3.081 -1.081 1.00 0.00 H new ATOM 0 HB3 ASN A 30 13.535 1.491 -0.345 1.00 0.00 H new ATOM 0 HD21 ASN A 30 14.337 1.362 -4.078 1.00 0.00 H new ATOM 0 HD22 ASN A 30 14.906 2.368 -2.741 1.00 0.00 H new ATOM 460 N LYS A 31 10.132 3.159 -2.297 1.00 0.00 N ATOM 461 CA LYS A 31 9.680 4.125 -3.280 1.00 0.00 C ATOM 462 C LYS A 31 8.314 3.814 -3.852 1.00 0.00 C ATOM 463 O LYS A 31 7.840 4.601 -4.668 1.00 0.00 O ATOM 464 CB LYS A 31 10.658 4.198 -4.485 1.00 0.00 C ATOM 465 CG LYS A 31 12.044 4.774 -4.144 1.00 0.00 C ATOM 466 CD LYS A 31 13.029 4.727 -5.318 1.00 0.00 C ATOM 467 CE LYS A 31 14.418 5.256 -4.930 1.00 0.00 C ATOM 468 NZ LYS A 31 15.371 5.133 -6.056 1.00 0.00 N ATOM 0 H LYS A 31 9.890 2.198 -2.539 1.00 0.00 H new ATOM 0 HA LYS A 31 9.636 5.068 -2.736 1.00 0.00 H new ATOM 0 HB2 LYS A 31 10.785 3.196 -4.896 1.00 0.00 H new ATOM 0 HB3 LYS A 31 10.207 4.808 -5.267 1.00 0.00 H new ATOM 0 HG2 LYS A 31 11.929 5.807 -3.817 1.00 0.00 H new ATOM 0 HG3 LYS A 31 12.464 4.219 -3.305 1.00 0.00 H new ATOM 0 HD2 LYS A 31 13.119 3.701 -5.674 1.00 0.00 H new ATOM 0 HD3 LYS A 31 12.635 5.318 -6.145 1.00 0.00 H new ATOM 0 HE2 LYS A 31 14.341 6.300 -4.628 1.00 0.00 H new ATOM 0 HE3 LYS A 31 14.794 4.702 -4.070 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 16.301 5.498 -5.765 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 15.461 4.133 -6.327 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 15.022 5.682 -6.868 1.00 0.00 H new ATOM 482 N LYS A 32 7.634 2.686 -3.501 1.00 0.00 N ATOM 483 CA LYS A 32 6.414 2.310 -4.190 1.00 0.00 C ATOM 484 C LYS A 32 5.473 1.673 -3.222 1.00 0.00 C ATOM 485 O LYS A 32 5.911 1.029 -2.275 1.00 0.00 O ATOM 486 CB LYS A 32 6.641 1.382 -5.402 1.00 0.00 C ATOM 487 CG LYS A 32 7.088 -0.053 -5.078 1.00 0.00 C ATOM 488 CD LYS A 32 7.436 -0.836 -6.343 1.00 0.00 C ATOM 489 CE LYS A 32 7.810 -2.294 -6.040 1.00 0.00 C ATOM 490 NZ LYS A 32 8.142 -3.039 -7.277 1.00 0.00 N ATOM 0 H LYS A 32 7.920 2.048 -2.758 1.00 0.00 H new ATOM 0 HA LYS A 32 5.987 3.228 -4.594 1.00 0.00 H new ATOM 0 HB2 LYS A 32 5.715 1.332 -5.975 1.00 0.00 H new ATOM 0 HB3 LYS A 32 7.391 1.838 -6.048 1.00 0.00 H new ATOM 0 HG2 LYS A 32 7.955 -0.024 -4.418 1.00 0.00 H new ATOM 0 HG3 LYS A 32 6.294 -0.568 -4.538 1.00 0.00 H new ATOM 0 HD2 LYS A 32 6.587 -0.815 -7.026 1.00 0.00 H new ATOM 0 HD3 LYS A 32 8.267 -0.348 -6.853 1.00 0.00 H new ATOM 0 HE2 LYS A 32 8.662 -2.318 -5.360 1.00 0.00 H new ATOM 0 HE3 LYS A 32 6.981 -2.785 -5.530 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 8.390 -4.020 -7.036 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 7.321 -3.036 -7.915 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 8.949 -2.584 -7.750 1.00 0.00 H new HETATM 504 N ABA A 33 4.133 1.778 -3.486 1.00 0.00 N HETATM 505 CA ABA A 33 3.051 1.244 -2.683 1.00 0.00 C HETATM 506 C ABA A 33 2.888 -0.244 -2.932 1.00 0.00 C HETATM 507 O ABA A 33 2.971 -0.706 -4.067 1.00 0.00 O HETATM 508 CB ABA A 33 1.738 1.992 -3.002 1.00 0.00 C HETATM 509 CG ABA A 33 0.562 1.616 -2.097 1.00 0.00 C HETATM 0 HG3 ABA A 33 0.813 1.842 -1.061 1.00 0.00 H new HETATM 0 HG2 ABA A 33 0.353 0.551 -2.195 1.00 0.00 H new HETATM 0 HG1 ABA A 33 -0.319 2.187 -2.389 1.00 0.00 H new HETATM 0 HB3 ABA A 33 1.462 1.793 -4.038 1.00 0.00 H new HETATM 0 HB2 ABA A 33 1.916 3.064 -2.920 1.00 0.00 H new HETATM 0 HA ABA A 33 3.291 1.390 -1.630 1.00 0.00 H new ATOM 517 N ARG A 34 2.657 -1.005 -1.838 1.00 0.00 N ATOM 518 CA ARG A 34 2.402 -2.426 -1.835 1.00 0.00 C ATOM 519 C ARG A 34 1.251 -2.595 -0.886 1.00 0.00 C ATOM 520 O ARG A 34 0.748 -1.631 -0.308 1.00 0.00 O ATOM 521 CB ARG A 34 3.640 -3.272 -1.423 1.00 0.00 C ATOM 522 CG ARG A 34 4.356 -3.866 -2.650 1.00 0.00 C ATOM 523 CD ARG A 34 5.521 -4.791 -2.269 1.00 0.00 C ATOM 524 NE ARG A 34 5.935 -5.591 -3.480 1.00 0.00 N ATOM 525 CZ ARG A 34 5.366 -6.788 -3.835 1.00 0.00 C ATOM 526 NH1 ARG A 34 4.392 -7.364 -3.070 1.00 0.00 N ATOM 527 NH2 ARG A 34 5.785 -7.415 -4.974 1.00 0.00 N ATOM 0 H ARG A 34 2.647 -0.607 -0.899 1.00 0.00 H new ATOM 0 HA ARG A 34 2.172 -2.792 -2.835 1.00 0.00 H new ATOM 0 HB2 ARG A 34 4.336 -2.649 -0.861 1.00 0.00 H new ATOM 0 HB3 ARG A 34 3.326 -4.078 -0.759 1.00 0.00 H new ATOM 0 HG2 ARG A 34 3.637 -4.423 -3.250 1.00 0.00 H new ATOM 0 HG3 ARG A 34 4.731 -3.055 -3.274 1.00 0.00 H new ATOM 0 HD2 ARG A 34 6.362 -4.204 -1.901 1.00 0.00 H new ATOM 0 HD3 ARG A 34 5.222 -5.459 -1.462 1.00 0.00 H new ATOM 0 HE ARG A 34 6.681 -5.220 -4.069 1.00 0.00 H new ATOM 0 HH11 ARG A 34 4.075 -6.904 -2.217 1.00 0.00 H new ATOM 0 HH12 ARG A 34 3.982 -8.254 -3.352 1.00 0.00 H new ATOM 0 HH21 ARG A 34 6.513 -6.993 -5.550 1.00 0.00 H new ATOM 0 HH22 ARG A 34 5.370 -8.305 -5.248 1.00 0.00 H new ATOM 541 N CYS A 35 0.789 -3.857 -0.727 1.00 0.00 N ATOM 542 CA CYS A 35 -0.277 -4.209 0.161 1.00 0.00 C ATOM 543 C CYS A 35 0.105 -5.569 0.674 1.00 0.00 C ATOM 544 O CYS A 35 0.844 -6.310 0.028 1.00 0.00 O ATOM 545 CB CYS A 35 -1.695 -4.133 -0.465 1.00 0.00 C ATOM 546 SG CYS A 35 -2.935 -3.734 0.804 1.00 0.00 S ATOM 0 H CYS A 35 1.173 -4.654 -1.235 1.00 0.00 H new ATOM 0 HA CYS A 35 -0.378 -3.486 0.970 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.712 -3.376 -1.249 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.942 -5.085 -0.936 1.00 0.00 H new ATOM 551 N TYR A 36 -0.344 -5.880 1.909 1.00 0.00 N ATOM 552 CA TYR A 36 0.196 -6.937 2.733 1.00 0.00 C ATOM 553 C TYR A 36 -0.978 -7.576 3.430 1.00 0.00 C ATOM 554 O TYR A 36 -1.079 -7.575 4.655 1.00 0.00 O ATOM 555 CB TYR A 36 1.206 -6.332 3.751 1.00 0.00 C ATOM 556 CG TYR A 36 2.534 -6.002 3.110 1.00 0.00 C ATOM 557 CD1 TYR A 36 3.257 -6.955 2.368 1.00 0.00 C ATOM 558 CD2 TYR A 36 3.072 -4.712 3.254 1.00 0.00 C ATOM 559 CE1 TYR A 36 4.475 -6.614 1.763 1.00 0.00 C ATOM 560 CE2 TYR A 36 4.284 -4.365 2.649 1.00 0.00 C ATOM 561 CZ TYR A 36 4.987 -5.317 1.901 1.00 0.00 C ATOM 562 OH TYR A 36 6.210 -4.964 1.288 1.00 0.00 O ATOM 0 H TYR A 36 -1.112 -5.379 2.355 1.00 0.00 H new ATOM 0 HA TYR A 36 0.735 -7.682 2.148 1.00 0.00 H new ATOM 0 HB2 TYR A 36 0.781 -5.429 4.188 1.00 0.00 H new ATOM 0 HB3 TYR A 36 1.364 -7.037 4.567 1.00 0.00 H new ATOM 0 HD1 TYR A 36 2.870 -7.958 2.264 1.00 0.00 H new ATOM 0 HD2 TYR A 36 2.541 -3.977 3.841 1.00 0.00 H new ATOM 0 HE1 TYR A 36 5.019 -7.351 1.191 1.00 0.00 H new ATOM 0 HE2 TYR A 36 4.677 -3.365 2.759 1.00 0.00 H new ATOM 0 HH TYR A 36 6.416 -4.026 1.485 1.00 0.00 H new ATOM 572 N SER A 37 -1.900 -8.145 2.617 1.00 0.00 N ATOM 573 CA SER A 37 -3.069 -8.884 3.050 1.00 0.00 C ATOM 574 C SER A 37 -2.913 -10.322 2.523 1.00 0.00 C ATOM 575 O SER A 37 -1.968 -11.011 2.985 1.00 0.00 O ATOM 576 CB SER A 37 -4.395 -8.223 2.590 1.00 0.00 C ATOM 577 OG SER A 37 -4.388 -7.901 1.203 1.00 0.00 O ATOM 578 OXT SER A 37 -3.722 -10.747 1.654 1.00 0.00 O ATOM 0 H SER A 37 -1.829 -8.088 1.601 1.00 0.00 H new ATOM 0 HA SER A 37 -3.131 -8.886 4.138 1.00 0.00 H new ATOM 0 HB2 SER A 37 -5.226 -8.897 2.800 1.00 0.00 H new ATOM 0 HB3 SER A 37 -4.566 -7.316 3.170 1.00 0.00 H new ATOM 0 HG SER A 37 -4.144 -8.696 0.684 1.00 0.00 H new TER 584 SER A 37