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 23 THR OG1 : rot -113:sc= 0.171 USER MOD Set 1.2: A 37 SER OG : rot -120:sc= 0.139 USER MOD Single : A 1 PCA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 THR OG1 : rot -130:sc= -0.612 USER MOD Single : A 4 ASN : amide:sc= 0 K(o=0,f=-0.83) 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 180:sc= 0 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=-0.0097) USER MOD Single : A 21 HIS : no HD1:sc= -0.162 X(o=-0.16,f=-0.019) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=0.32) 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 -120:sc=-0.000421 (180deg=-0.207) USER MOD Single : A 30 ASN : amide:sc= 0.102 K(o=0.1,f=-2.8!) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0201) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 3.865 -6.887 -4.206 1.00 0.00 N HETATM 2 CA PCA A 1 3.308 -5.808 -4.968 1.00 0.00 C HETATM 3 CB PCA A 1 4.261 -5.667 -6.181 1.00 0.00 C HETATM 4 CG PCA A 1 5.143 -6.929 -6.194 1.00 0.00 C HETATM 5 CD PCA A 1 4.938 -7.454 -4.807 1.00 0.00 C HETATM 6 OE PCA A 1 5.659 -8.308 -4.293 1.00 0.00 O HETATM 7 C PCA A 1 1.876 -6.122 -5.341 1.00 0.00 C HETATM 8 O PCA A 1 1.607 -7.045 -6.109 1.00 0.00 O HETATM 0 H2 PCA A 1 4.849 -6.663 -3.954 1.00 0.00 H new HETATM 0 HA PCA A 1 3.246 -4.864 -4.427 1.00 0.00 H new HETATM 0 HB2 PCA A 1 3.697 -5.579 -7.109 1.00 0.00 H new HETATM 0 HB3 PCA A 1 4.871 -4.768 -6.092 1.00 0.00 H new HETATM 0 HG2 PCA A 1 4.825 -7.643 -6.954 1.00 0.00 H new HETATM 0 HG3 PCA A 1 6.189 -6.696 -6.393 1.00 0.00 H new ATOM 15 N PHE A 2 0.924 -5.322 -4.789 1.00 0.00 N ATOM 16 CA PHE A 2 -0.505 -5.393 -5.042 1.00 0.00 C ATOM 17 C PHE A 2 -0.980 -4.057 -5.557 1.00 0.00 C ATOM 18 O PHE A 2 -2.124 -3.913 -5.983 1.00 0.00 O ATOM 19 CB PHE A 2 -1.308 -5.781 -3.769 1.00 0.00 C ATOM 20 CG PHE A 2 -1.478 -7.271 -3.672 1.00 0.00 C ATOM 21 CD1 PHE A 2 -2.469 -7.903 -4.444 1.00 0.00 C ATOM 22 CD2 PHE A 2 -0.703 -8.047 -2.793 1.00 0.00 C ATOM 23 CE1 PHE A 2 -2.688 -9.281 -4.336 1.00 0.00 C ATOM 24 CE2 PHE A 2 -0.921 -9.426 -2.681 1.00 0.00 C ATOM 25 CZ PHE A 2 -1.916 -10.043 -3.451 1.00 0.00 C ATOM 0 H PHE A 2 1.164 -4.583 -4.128 1.00 0.00 H new ATOM 0 HA PHE A 2 -0.678 -6.173 -5.784 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -0.792 -5.412 -2.883 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -2.286 -5.301 -3.791 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -3.067 -7.319 -5.127 1.00 0.00 H new ATOM 0 HD2 PHE A 2 0.067 -7.576 -2.199 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -3.451 -9.756 -4.934 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -0.322 -10.014 -2.001 1.00 0.00 H new ATOM 0 HZ PHE A 2 -2.087 -11.106 -3.362 1.00 0.00 H new ATOM 35 N THR A 3 -0.078 -3.053 -5.519 1.00 0.00 N ATOM 36 CA THR A 3 -0.282 -1.685 -5.941 1.00 0.00 C ATOM 37 C THR A 3 1.026 -1.311 -6.612 1.00 0.00 C ATOM 38 O THR A 3 2.051 -1.963 -6.412 1.00 0.00 O ATOM 39 CB THR A 3 -0.630 -0.731 -4.790 1.00 0.00 C ATOM 40 OG1 THR A 3 0.013 -1.112 -3.587 1.00 0.00 O ATOM 41 CG2 THR A 3 -2.144 -0.710 -4.513 1.00 0.00 C ATOM 0 H THR A 3 0.867 -3.205 -5.167 1.00 0.00 H new ATOM 0 HA THR A 3 -1.142 -1.599 -6.605 1.00 0.00 H new ATOM 0 HB THR A 3 -0.289 0.255 -5.104 1.00 0.00 H new ATOM 0 HG1 THR A 3 -0.644 -1.144 -2.861 1.00 0.00 H new ATOM 0 HG21 THR A 3 -2.354 -0.024 -3.692 1.00 0.00 H new ATOM 0 HG22 THR A 3 -2.673 -0.379 -5.407 1.00 0.00 H new ATOM 0 HG23 THR A 3 -2.479 -1.712 -4.243 1.00 0.00 H new ATOM 49 N ASN A 4 0.999 -0.234 -7.435 1.00 0.00 N ATOM 50 CA ASN A 4 2.121 0.239 -8.212 1.00 0.00 C ATOM 51 C ASN A 4 2.023 1.746 -8.267 1.00 0.00 C ATOM 52 O ASN A 4 2.043 2.356 -9.334 1.00 0.00 O ATOM 53 CB ASN A 4 2.219 -0.431 -9.626 1.00 0.00 C ATOM 54 CG ASN A 4 0.919 -0.456 -10.467 1.00 0.00 C ATOM 55 OD1 ASN A 4 -0.102 0.164 -10.150 1.00 0.00 O ATOM 56 ND2 ASN A 4 0.990 -1.220 -11.601 1.00 0.00 N ATOM 0 H ASN A 4 0.160 0.332 -7.565 1.00 0.00 H new ATOM 0 HA ASN A 4 3.055 -0.052 -7.732 1.00 0.00 H new ATOM 0 HB2 ASN A 4 2.986 0.090 -10.199 1.00 0.00 H new ATOM 0 HB3 ASN A 4 2.561 -1.458 -9.495 1.00 0.00 H new ATOM 0 HD21 ASN A 4 0.182 -1.292 -12.219 1.00 0.00 H new ATOM 0 HD22 ASN A 4 1.851 -1.717 -11.828 1.00 0.00 H new ATOM 63 N VAL A 5 1.934 2.374 -7.059 1.00 0.00 N ATOM 64 CA VAL A 5 1.875 3.810 -6.816 1.00 0.00 C ATOM 65 C VAL A 5 3.261 4.201 -6.326 1.00 0.00 C ATOM 66 O VAL A 5 4.187 3.398 -6.392 1.00 0.00 O ATOM 67 CB VAL A 5 0.758 4.181 -5.824 1.00 0.00 C ATOM 68 CG1 VAL A 5 0.286 5.639 -6.029 1.00 0.00 C ATOM 69 CG2 VAL A 5 -0.430 3.217 -6.022 1.00 0.00 C ATOM 0 H VAL A 5 1.901 1.841 -6.190 1.00 0.00 H new ATOM 0 HA VAL A 5 1.619 4.361 -7.721 1.00 0.00 H new ATOM 0 HB VAL A 5 1.149 4.095 -4.810 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -0.503 5.870 -5.313 1.00 0.00 H new ATOM 0 HG12 VAL A 5 1.125 6.318 -5.876 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -0.097 5.758 -7.042 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -1.226 3.473 -5.323 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -0.802 3.303 -7.043 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -0.102 2.193 -5.840 1.00 0.00 H new ATOM 79 N SER A 6 3.436 5.447 -5.821 1.00 0.00 N ATOM 80 CA SER A 6 4.657 5.942 -5.212 1.00 0.00 C ATOM 81 C SER A 6 4.377 6.202 -3.755 1.00 0.00 C ATOM 82 O SER A 6 3.403 6.867 -3.402 1.00 0.00 O ATOM 83 CB SER A 6 5.251 7.193 -5.916 1.00 0.00 C ATOM 84 OG SER A 6 4.269 8.173 -6.242 1.00 0.00 O ATOM 0 H SER A 6 2.693 6.146 -5.836 1.00 0.00 H new ATOM 0 HA SER A 6 5.428 5.180 -5.325 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.003 7.643 -5.269 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.760 6.881 -6.828 1.00 0.00 H new ATOM 0 HG SER A 6 4.701 8.936 -6.680 1.00 0.00 H new ATOM 90 N CYS A 7 5.259 5.654 -2.884 1.00 0.00 N ATOM 91 CA CYS A 7 5.124 5.766 -1.438 1.00 0.00 C ATOM 92 C CYS A 7 6.473 6.055 -0.817 1.00 0.00 C ATOM 93 O CYS A 7 7.522 5.658 -1.318 1.00 0.00 O ATOM 94 CB CYS A 7 4.421 4.531 -0.816 1.00 0.00 C ATOM 95 SG CYS A 7 4.270 4.487 1.007 1.00 0.00 S ATOM 0 H CYS A 7 6.079 5.125 -3.179 1.00 0.00 H new ATOM 0 HA CYS A 7 4.469 6.608 -1.214 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.419 4.463 -1.240 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.962 3.639 -1.132 1.00 0.00 H new ATOM 100 N THR A 8 6.415 6.752 0.352 1.00 0.00 N ATOM 101 CA THR A 8 7.509 7.040 1.262 1.00 0.00 C ATOM 102 C THR A 8 7.125 6.560 2.661 1.00 0.00 C ATOM 103 O THR A 8 7.948 5.959 3.350 1.00 0.00 O ATOM 104 CB THR A 8 7.937 8.516 1.266 1.00 0.00 C ATOM 105 OG1 THR A 8 6.833 9.412 1.387 1.00 0.00 O ATOM 106 CG2 THR A 8 8.689 8.817 -0.050 1.00 0.00 C ATOM 0 H THR A 8 5.535 7.144 0.686 1.00 0.00 H new ATOM 0 HA THR A 8 8.387 6.499 0.910 1.00 0.00 H new ATOM 0 HB THR A 8 8.576 8.672 2.135 1.00 0.00 H new ATOM 0 HG1 THR A 8 7.160 10.336 1.386 1.00 0.00 H new ATOM 0 HG21 THR A 8 8.999 9.862 -0.061 1.00 0.00 H new ATOM 0 HG22 THR A 8 9.568 8.177 -0.121 1.00 0.00 H new ATOM 0 HG23 THR A 8 8.031 8.625 -0.897 1.00 0.00 H new ATOM 114 N THR A 9 5.865 6.846 3.113 1.00 0.00 N ATOM 115 CA THR A 9 5.368 6.637 4.471 1.00 0.00 C ATOM 116 C THR A 9 4.306 5.552 4.504 1.00 0.00 C ATOM 117 O THR A 9 3.399 5.536 3.676 1.00 0.00 O ATOM 118 CB THR A 9 4.788 7.921 5.087 1.00 0.00 C ATOM 119 OG1 THR A 9 3.911 8.617 4.198 1.00 0.00 O ATOM 120 CG2 THR A 9 5.949 8.861 5.464 1.00 0.00 C ATOM 0 H THR A 9 5.155 7.244 2.499 1.00 0.00 H new ATOM 0 HA THR A 9 6.229 6.329 5.064 1.00 0.00 H new ATOM 0 HB THR A 9 4.207 7.627 5.961 1.00 0.00 H new ATOM 0 HG1 THR A 9 3.570 9.423 4.639 1.00 0.00 H new ATOM 0 HG21 THR A 9 5.549 9.775 5.902 1.00 0.00 H new ATOM 0 HG22 THR A 9 6.598 8.366 6.187 1.00 0.00 H new ATOM 0 HG23 THR A 9 6.522 9.107 4.570 1.00 0.00 H new ATOM 128 N SER A 10 4.355 4.667 5.547 1.00 0.00 N ATOM 129 CA SER A 10 3.356 3.653 5.882 1.00 0.00 C ATOM 130 C SER A 10 2.291 4.290 6.772 1.00 0.00 C ATOM 131 O SER A 10 2.338 4.219 8.000 1.00 0.00 O ATOM 132 CB SER A 10 4.016 2.403 6.545 1.00 0.00 C ATOM 133 OG SER A 10 3.094 1.367 6.871 1.00 0.00 O ATOM 0 H SER A 10 5.141 4.658 6.198 1.00 0.00 H new ATOM 0 HA SER A 10 2.878 3.291 4.972 1.00 0.00 H new ATOM 0 HB2 SER A 10 4.773 2.003 5.870 1.00 0.00 H new ATOM 0 HB3 SER A 10 4.532 2.716 7.453 1.00 0.00 H new ATOM 0 HG SER A 10 3.575 0.618 7.280 1.00 0.00 H new ATOM 139 N LYS A 11 1.317 4.933 6.088 1.00 0.00 N ATOM 140 CA LYS A 11 0.229 5.715 6.623 1.00 0.00 C ATOM 141 C LYS A 11 -0.553 6.158 5.408 1.00 0.00 C ATOM 142 O LYS A 11 -1.783 6.168 5.423 1.00 0.00 O ATOM 143 CB LYS A 11 0.659 6.936 7.490 1.00 0.00 C ATOM 144 CG LYS A 11 -0.513 7.721 8.110 1.00 0.00 C ATOM 145 CD LYS A 11 -0.092 8.746 9.178 1.00 0.00 C ATOM 146 CE LYS A 11 0.369 8.105 10.496 1.00 0.00 C ATOM 147 NZ LYS A 11 0.675 9.140 11.510 1.00 0.00 N ATOM 0 H LYS A 11 1.289 4.903 5.069 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.350 5.111 7.321 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.310 6.586 8.291 1.00 0.00 H new ATOM 0 HB3 LYS A 11 1.249 7.614 6.873 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.048 8.241 7.315 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.213 7.015 8.557 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.715 9.362 8.781 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.931 9.412 9.381 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -0.408 7.440 10.873 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.253 7.493 10.317 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 0.984 8.682 12.391 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.433 9.759 11.157 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.177 9.707 11.695 1.00 0.00 H new ATOM 161 N GLU A 12 0.178 6.516 4.307 1.00 0.00 N ATOM 162 CA GLU A 12 -0.286 6.960 2.998 1.00 0.00 C ATOM 163 C GLU A 12 -1.025 5.913 2.164 1.00 0.00 C ATOM 164 O GLU A 12 -1.910 6.246 1.377 1.00 0.00 O ATOM 165 CB GLU A 12 0.949 7.473 2.200 1.00 0.00 C ATOM 166 CG GLU A 12 0.730 8.763 1.385 1.00 0.00 C ATOM 167 CD GLU A 12 -0.084 8.507 0.119 1.00 0.00 C ATOM 168 OE1 GLU A 12 0.389 7.717 -0.742 1.00 0.00 O ATOM 169 OE2 GLU A 12 -1.189 9.101 -0.007 1.00 0.00 O ATOM 0 H GLU A 12 1.197 6.491 4.341 1.00 0.00 H new ATOM 0 HA GLU A 12 -1.026 7.738 3.187 1.00 0.00 H new ATOM 0 HB2 GLU A 12 1.766 7.642 2.901 1.00 0.00 H new ATOM 0 HB3 GLU A 12 1.271 6.685 1.519 1.00 0.00 H new ATOM 0 HG2 GLU A 12 0.217 9.500 2.003 1.00 0.00 H new ATOM 0 HG3 GLU A 12 1.696 9.190 1.115 1.00 0.00 H new HETATM 176 N ABA A 13 -0.644 4.616 2.331 1.00 0.00 N HETATM 177 CA ABA A 13 -1.029 3.485 1.492 1.00 0.00 C HETATM 178 C ABA A 13 -2.226 2.715 2.009 1.00 0.00 C HETATM 179 O ABA A 13 -2.592 1.685 1.447 1.00 0.00 O HETATM 180 CB ABA A 13 0.125 2.459 1.378 1.00 0.00 C HETATM 181 CG ABA A 13 1.451 3.116 1.009 1.00 0.00 C HETATM 0 HG3 ABA A 13 1.722 3.844 1.774 1.00 0.00 H new HETATM 0 HG2 ABA A 13 1.352 3.620 0.048 1.00 0.00 H new HETATM 0 HG1 ABA A 13 2.228 2.355 0.941 1.00 0.00 H new HETATM 0 HB3 ABA A 13 -0.129 1.712 0.626 1.00 0.00 H new HETATM 0 HB2 ABA A 13 0.235 1.932 2.326 1.00 0.00 H new HETATM 0 HA ABA A 13 -1.278 3.937 0.532 1.00 0.00 H new ATOM 189 N TRP A 14 -2.849 3.197 3.119 1.00 0.00 N ATOM 190 CA TRP A 14 -3.886 2.520 3.886 1.00 0.00 C ATOM 191 C TRP A 14 -5.277 2.794 3.338 1.00 0.00 C ATOM 192 O TRP A 14 -6.177 1.971 3.494 1.00 0.00 O ATOM 193 CB TRP A 14 -3.817 2.899 5.403 1.00 0.00 C ATOM 194 CG TRP A 14 -2.547 2.412 6.091 1.00 0.00 C ATOM 195 CD1 TRP A 14 -1.253 2.547 5.671 1.00 0.00 C ATOM 196 CD2 TRP A 14 -2.503 1.518 7.222 1.00 0.00 C ATOM 197 NE1 TRP A 14 -0.427 1.732 6.388 1.00 0.00 N ATOM 198 CE2 TRP A 14 -1.169 1.068 7.332 1.00 0.00 C ATOM 199 CE3 TRP A 14 -3.494 1.038 8.076 1.00 0.00 C ATOM 200 CZ2 TRP A 14 -0.814 0.087 8.248 1.00 0.00 C ATOM 201 CZ3 TRP A 14 -3.142 0.027 8.984 1.00 0.00 C ATOM 202 CH2 TRP A 14 -1.826 -0.458 9.048 1.00 0.00 C ATOM 0 H TRP A 14 -2.618 4.112 3.506 1.00 0.00 H new ATOM 0 HA TRP A 14 -3.694 1.452 3.787 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -3.883 3.982 5.503 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -4.683 2.479 5.915 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -0.929 3.208 4.880 1.00 0.00 H new ATOM 0 HE1 TRP A 14 0.578 1.632 6.246 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -4.499 1.431 8.040 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 0.209 -0.245 8.341 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -3.894 -0.383 9.642 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -1.590 -1.265 9.726 1.00 0.00 H new ATOM 213 N SER A 15 -5.457 3.959 2.648 1.00 0.00 N ATOM 214 CA SER A 15 -6.618 4.352 1.868 1.00 0.00 C ATOM 215 C SER A 15 -6.497 3.914 0.414 1.00 0.00 C ATOM 216 O SER A 15 -7.454 4.040 -0.347 1.00 0.00 O ATOM 217 CB SER A 15 -6.884 5.885 1.971 1.00 0.00 C ATOM 218 OG SER A 15 -5.737 6.672 1.652 1.00 0.00 O ATOM 0 H SER A 15 -4.735 4.679 2.636 1.00 0.00 H new ATOM 0 HA SER A 15 -7.478 3.836 2.295 1.00 0.00 H new ATOM 0 HB2 SER A 15 -7.700 6.153 1.299 1.00 0.00 H new ATOM 0 HB3 SER A 15 -7.212 6.124 2.983 1.00 0.00 H new ATOM 0 HG SER A 15 -5.960 7.623 1.731 1.00 0.00 H new ATOM 224 N VAL A 16 -5.302 3.387 0.007 1.00 0.00 N ATOM 225 CA VAL A 16 -4.960 2.945 -1.339 1.00 0.00 C ATOM 226 C VAL A 16 -5.200 1.448 -1.458 1.00 0.00 C ATOM 227 O VAL A 16 -5.545 0.958 -2.532 1.00 0.00 O ATOM 228 CB VAL A 16 -3.523 3.313 -1.726 1.00 0.00 C ATOM 229 CG1 VAL A 16 -3.222 2.956 -3.198 1.00 0.00 C ATOM 230 CG2 VAL A 16 -3.320 4.827 -1.491 1.00 0.00 C ATOM 0 H VAL A 16 -4.527 3.262 0.659 1.00 0.00 H new ATOM 0 HA VAL A 16 -5.607 3.469 -2.043 1.00 0.00 H new ATOM 0 HB VAL A 16 -2.833 2.739 -1.107 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -2.195 3.231 -3.436 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -3.355 1.884 -3.347 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -3.904 3.500 -3.851 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -2.301 5.104 -1.762 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -4.024 5.388 -2.105 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -3.491 5.058 -0.440 1.00 0.00 H new ATOM 240 N CYS A 17 -5.072 0.689 -0.327 1.00 0.00 N ATOM 241 CA CYS A 17 -5.441 -0.715 -0.192 1.00 0.00 C ATOM 242 C CYS A 17 -6.939 -0.909 -0.013 1.00 0.00 C ATOM 243 O CYS A 17 -7.464 -1.987 -0.277 1.00 0.00 O ATOM 244 CB CYS A 17 -4.745 -1.324 1.061 1.00 0.00 C ATOM 245 SG CYS A 17 -3.037 -1.833 0.748 1.00 0.00 S ATOM 0 H CYS A 17 -4.692 1.075 0.537 1.00 0.00 H new ATOM 0 HA CYS A 17 -5.125 -1.208 -1.112 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.757 -0.591 1.868 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -5.317 -2.186 1.404 1.00 0.00 H new ATOM 250 N GLN A 18 -7.649 0.149 0.470 1.00 0.00 N ATOM 251 CA GLN A 18 -9.047 0.170 0.830 1.00 0.00 C ATOM 252 C GLN A 18 -9.922 0.536 -0.352 1.00 0.00 C ATOM 253 O GLN A 18 -11.047 0.051 -0.475 1.00 0.00 O ATOM 254 CB GLN A 18 -9.246 1.175 1.989 1.00 0.00 C ATOM 255 CG GLN A 18 -10.595 1.029 2.700 1.00 0.00 C ATOM 256 CD GLN A 18 -10.667 2.027 3.861 1.00 0.00 C ATOM 257 OE1 GLN A 18 -10.528 3.239 3.656 1.00 0.00 O ATOM 258 NE2 GLN A 18 -10.890 1.496 5.102 1.00 0.00 N ATOM 0 H GLN A 18 -7.207 1.056 0.618 1.00 0.00 H new ATOM 0 HA GLN A 18 -9.346 -0.829 1.149 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -8.445 1.042 2.716 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -9.158 2.189 1.599 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -11.410 1.210 1.999 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -10.715 0.012 3.072 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -10.997 0.488 5.214 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -10.949 2.108 5.916 1.00 0.00 H new ATOM 267 N ARG A 19 -9.390 1.400 -1.268 1.00 0.00 N ATOM 268 CA ARG A 19 -10.040 1.873 -2.485 1.00 0.00 C ATOM 269 C ARG A 19 -9.912 0.894 -3.640 1.00 0.00 C ATOM 270 O ARG A 19 -10.745 0.883 -4.544 1.00 0.00 O ATOM 271 CB ARG A 19 -9.603 3.320 -2.862 1.00 0.00 C ATOM 272 CG ARG A 19 -8.225 3.516 -3.525 1.00 0.00 C ATOM 273 CD ARG A 19 -8.267 3.550 -5.063 1.00 0.00 C ATOM 274 NE ARG A 19 -8.997 4.792 -5.503 1.00 0.00 N ATOM 275 CZ ARG A 19 -9.460 4.980 -6.779 1.00 0.00 C ATOM 276 NH1 ARG A 19 -9.253 4.039 -7.745 1.00 0.00 N ATOM 277 NH2 ARG A 19 -10.142 6.122 -7.085 1.00 0.00 N ATOM 0 H ARG A 19 -8.455 1.790 -1.154 1.00 0.00 H new ATOM 0 HA ARG A 19 -11.106 1.925 -2.264 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -10.357 3.731 -3.533 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -9.624 3.921 -1.953 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -7.789 4.447 -3.163 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -7.563 2.710 -3.208 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -7.255 3.544 -5.468 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -8.769 2.662 -5.446 1.00 0.00 H new ATOM 0 HE ARG A 19 -9.155 5.530 -4.817 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -8.748 3.182 -7.522 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -9.604 4.193 -8.690 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -10.304 6.828 -6.366 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -10.490 6.270 -8.032 1.00 0.00 H new ATOM 291 N LEU A 20 -8.840 0.048 -3.622 1.00 0.00 N ATOM 292 CA LEU A 20 -8.511 -0.961 -4.609 1.00 0.00 C ATOM 293 C LEU A 20 -9.149 -2.291 -4.261 1.00 0.00 C ATOM 294 O LEU A 20 -9.796 -2.908 -5.105 1.00 0.00 O ATOM 295 CB LEU A 20 -6.972 -1.084 -4.768 1.00 0.00 C ATOM 296 CG LEU A 20 -6.472 -2.124 -5.800 1.00 0.00 C ATOM 297 CD1 LEU A 20 -7.054 -1.936 -7.216 1.00 0.00 C ATOM 298 CD2 LEU A 20 -4.938 -2.156 -5.861 1.00 0.00 C ATOM 0 H LEU A 20 -8.159 0.074 -2.863 1.00 0.00 H new ATOM 0 HA LEU A 20 -8.920 -0.651 -5.571 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -6.577 -0.107 -5.047 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -6.546 -1.334 -3.796 1.00 0.00 H new ATOM 0 HG LEU A 20 -6.843 -3.083 -5.439 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -6.654 -2.704 -7.879 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -8.140 -2.020 -7.177 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -6.779 -0.951 -7.594 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -4.618 -2.896 -6.595 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -4.565 -1.174 -6.150 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -4.540 -2.421 -4.881 1.00 0.00 H new ATOM 310 N HIS A 21 -8.962 -2.761 -2.998 1.00 0.00 N ATOM 311 CA HIS A 21 -9.427 -4.038 -2.510 1.00 0.00 C ATOM 312 C HIS A 21 -10.395 -3.742 -1.386 1.00 0.00 C ATOM 313 O HIS A 21 -11.449 -3.145 -1.607 1.00 0.00 O ATOM 314 CB HIS A 21 -8.239 -4.928 -2.044 1.00 0.00 C ATOM 315 CG HIS A 21 -7.256 -5.250 -3.136 1.00 0.00 C ATOM 316 ND1 HIS A 21 -7.443 -6.224 -4.094 1.00 0.00 N ATOM 317 CD2 HIS A 21 -6.030 -4.714 -3.391 1.00 0.00 C ATOM 318 CE1 HIS A 21 -6.326 -6.235 -4.866 1.00 0.00 C ATOM 319 NE2 HIS A 21 -5.440 -5.339 -4.476 1.00 0.00 N ATOM 0 H HIS A 21 -8.464 -2.225 -2.287 1.00 0.00 H new ATOM 0 HA HIS A 21 -9.925 -4.605 -3.297 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -7.714 -4.422 -1.234 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -8.633 -5.859 -1.637 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -5.580 -3.912 -2.825 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -6.180 -6.901 -5.703 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -4.524 -5.149 -4.883 1.00 0.00 H new ATOM 327 N ASN A 22 -10.040 -4.174 -0.153 1.00 0.00 N ATOM 328 CA ASN A 22 -10.858 -4.101 1.039 1.00 0.00 C ATOM 329 C ASN A 22 -9.955 -4.520 2.178 1.00 0.00 C ATOM 330 O ASN A 22 -10.218 -5.491 2.887 1.00 0.00 O ATOM 331 CB ASN A 22 -12.203 -4.920 0.989 1.00 0.00 C ATOM 332 CG ASN A 22 -12.079 -6.348 0.407 1.00 0.00 C ATOM 333 OD1 ASN A 22 -11.586 -7.270 1.066 1.00 0.00 O ATOM 334 ND2 ASN A 22 -12.566 -6.522 -0.862 1.00 0.00 N ATOM 0 H ASN A 22 -9.130 -4.599 0.026 1.00 0.00 H new ATOM 0 HA ASN A 22 -11.228 -3.083 1.162 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -12.606 -4.990 1.999 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -12.928 -4.363 0.395 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -12.530 -7.442 -1.300 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -12.964 -5.731 -1.368 1.00 0.00 H new ATOM 341 N THR A 23 -8.838 -3.772 2.365 1.00 0.00 N ATOM 342 CA THR A 23 -7.807 -4.059 3.340 1.00 0.00 C ATOM 343 C THR A 23 -7.330 -2.700 3.811 1.00 0.00 C ATOM 344 O THR A 23 -7.526 -1.680 3.156 1.00 0.00 O ATOM 345 CB THR A 23 -6.725 -5.065 2.842 1.00 0.00 C ATOM 346 OG1 THR A 23 -5.445 -4.971 3.464 1.00 0.00 O ATOM 347 CG2 THR A 23 -6.493 -5.060 1.323 1.00 0.00 C ATOM 0 H THR A 23 -8.644 -2.934 1.816 1.00 0.00 H new ATOM 0 HA THR A 23 -8.179 -4.623 4.195 1.00 0.00 H new ATOM 0 HB THR A 23 -7.190 -6.002 3.148 1.00 0.00 H new ATOM 0 HG1 THR A 23 -4.786 -4.658 2.810 1.00 0.00 H new ATOM 0 HG21 THR A 23 -5.724 -5.790 1.070 1.00 0.00 H new ATOM 0 HG22 THR A 23 -7.421 -5.318 0.812 1.00 0.00 H new ATOM 0 HG23 THR A 23 -6.169 -4.068 1.008 1.00 0.00 H new ATOM 355 N SER A 24 -6.680 -2.692 5.003 1.00 0.00 N ATOM 356 CA SER A 24 -6.079 -1.549 5.651 1.00 0.00 C ATOM 357 C SER A 24 -4.601 -1.835 5.808 1.00 0.00 C ATOM 358 O SER A 24 -3.806 -0.918 5.987 1.00 0.00 O ATOM 359 CB SER A 24 -6.755 -1.213 7.017 1.00 0.00 C ATOM 360 OG SER A 24 -6.869 -2.343 7.881 1.00 0.00 O ATOM 0 H SER A 24 -6.567 -3.545 5.551 1.00 0.00 H new ATOM 0 HA SER A 24 -6.227 -0.662 5.035 1.00 0.00 H new ATOM 0 HB2 SER A 24 -6.178 -0.437 7.519 1.00 0.00 H new ATOM 0 HB3 SER A 24 -7.748 -0.803 6.833 1.00 0.00 H new ATOM 0 HG SER A 24 -7.297 -2.072 8.720 1.00 0.00 H new ATOM 366 N ARG A 25 -4.185 -3.134 5.705 1.00 0.00 N ATOM 367 CA ARG A 25 -2.863 -3.642 6.026 1.00 0.00 C ATOM 368 C ARG A 25 -2.081 -3.670 4.735 1.00 0.00 C ATOM 369 O ARG A 25 -2.359 -4.429 3.810 1.00 0.00 O ATOM 370 CB ARG A 25 -2.829 -5.028 6.747 1.00 0.00 C ATOM 371 CG ARG A 25 -3.730 -6.138 6.171 1.00 0.00 C ATOM 372 CD ARG A 25 -5.179 -6.059 6.677 1.00 0.00 C ATOM 373 NE ARG A 25 -6.075 -6.815 5.727 1.00 0.00 N ATOM 374 CZ ARG A 25 -7.299 -7.315 6.082 1.00 0.00 C ATOM 375 NH1 ARG A 25 -7.743 -7.238 7.369 1.00 0.00 N ATOM 376 NH2 ARG A 25 -8.090 -7.887 5.127 1.00 0.00 N ATOM 0 H ARG A 25 -4.811 -3.870 5.378 1.00 0.00 H new ATOM 0 HA ARG A 25 -2.418 -2.975 6.764 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.800 -5.389 6.740 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -3.106 -4.874 7.790 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -3.727 -6.073 5.083 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -3.312 -7.110 6.433 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -5.251 -6.482 7.679 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -5.497 -5.019 6.747 1.00 0.00 H new ATOM 0 HE ARG A 25 -5.752 -6.961 4.771 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -7.160 -6.803 8.084 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -8.658 -7.616 7.616 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -7.767 -7.938 4.161 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -9.004 -8.263 5.380 1.00 0.00 H new ATOM 390 N GLY A 26 -1.107 -2.738 4.657 1.00 0.00 N ATOM 391 CA GLY A 26 -0.437 -2.395 3.431 1.00 0.00 C ATOM 392 C GLY A 26 0.423 -1.221 3.731 1.00 0.00 C ATOM 393 O GLY A 26 -0.046 -0.219 4.263 1.00 0.00 O ATOM 0 H GLY A 26 -0.776 -2.210 5.464 1.00 0.00 H new ATOM 0 HA2 GLY A 26 0.161 -3.231 3.069 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -1.158 -2.157 2.649 1.00 0.00 H new ATOM 397 N LYS A 27 1.732 -1.342 3.397 1.00 0.00 N ATOM 398 CA LYS A 27 2.812 -0.462 3.766 1.00 0.00 C ATOM 399 C LYS A 27 3.465 -0.114 2.455 1.00 0.00 C ATOM 400 O LYS A 27 2.800 -0.093 1.421 1.00 0.00 O ATOM 401 CB LYS A 27 3.818 -1.158 4.730 1.00 0.00 C ATOM 402 CG LYS A 27 3.135 -1.844 5.927 1.00 0.00 C ATOM 403 CD LYS A 27 4.125 -2.367 6.974 1.00 0.00 C ATOM 404 CE LYS A 27 3.421 -3.112 8.116 1.00 0.00 C ATOM 405 NZ LYS A 27 4.398 -3.580 9.124 1.00 0.00 N ATOM 0 H LYS A 27 2.058 -2.119 2.822 1.00 0.00 H new ATOM 0 HA LYS A 27 2.461 0.417 4.306 1.00 0.00 H new ATOM 0 HB2 LYS A 27 4.391 -1.899 4.173 1.00 0.00 H new ATOM 0 HB3 LYS A 27 4.528 -0.418 5.100 1.00 0.00 H new ATOM 0 HG2 LYS A 27 2.455 -1.137 6.402 1.00 0.00 H new ATOM 0 HG3 LYS A 27 2.529 -2.674 5.564 1.00 0.00 H new ATOM 0 HD2 LYS A 27 4.840 -3.034 6.494 1.00 0.00 H new ATOM 0 HD3 LYS A 27 4.693 -1.532 7.383 1.00 0.00 H new ATOM 0 HE2 LYS A 27 2.692 -2.455 8.589 1.00 0.00 H new ATOM 0 HE3 LYS A 27 2.870 -3.963 7.715 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 3.898 -4.081 9.886 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 5.079 -4.225 8.674 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 4.905 -2.764 9.521 1.00 0.00 H new ATOM 419 N CYS A 28 4.794 0.143 2.458 1.00 0.00 N ATOM 420 CA CYS A 28 5.548 0.351 1.244 1.00 0.00 C ATOM 421 C CYS A 28 6.976 0.002 1.515 1.00 0.00 C ATOM 422 O CYS A 28 7.362 -0.270 2.651 1.00 0.00 O ATOM 423 CB CYS A 28 5.376 1.780 0.650 1.00 0.00 C ATOM 424 SG CYS A 28 5.720 3.233 1.674 1.00 0.00 S ATOM 0 H CYS A 28 5.353 0.208 3.309 1.00 0.00 H new ATOM 0 HA CYS A 28 5.156 -0.305 0.467 1.00 0.00 H new ATOM 0 HB2 CYS A 28 6.016 1.845 -0.230 1.00 0.00 H new ATOM 0 HB3 CYS A 28 4.346 1.865 0.302 1.00 0.00 H new ATOM 429 N MET A 29 7.802 0.000 0.429 1.00 0.00 N ATOM 430 CA MET A 29 9.197 -0.376 0.418 1.00 0.00 C ATOM 431 C MET A 29 10.024 0.887 0.459 1.00 0.00 C ATOM 432 O MET A 29 9.884 1.688 1.383 1.00 0.00 O ATOM 433 CB MET A 29 9.491 -1.317 -0.782 1.00 0.00 C ATOM 434 CG MET A 29 10.711 -2.233 -0.564 1.00 0.00 C ATOM 435 SD MET A 29 11.024 -3.397 -1.929 1.00 0.00 S ATOM 436 CE MET A 29 9.664 -4.549 -1.569 1.00 0.00 C ATOM 0 H MET A 29 7.470 0.279 -0.494 1.00 0.00 H new ATOM 0 HA MET A 29 9.469 -0.960 1.297 1.00 0.00 H new ATOM 0 HB2 MET A 29 8.613 -1.934 -0.972 1.00 0.00 H new ATOM 0 HB3 MET A 29 9.655 -0.713 -1.674 1.00 0.00 H new ATOM 0 HG2 MET A 29 11.596 -1.613 -0.420 1.00 0.00 H new ATOM 0 HG3 MET A 29 10.566 -2.800 0.356 1.00 0.00 H new ATOM 0 HE1 MET A 29 10.070 -5.541 -1.372 1.00 0.00 H new ATOM 0 HE2 MET A 29 9.115 -4.201 -0.694 1.00 0.00 H new ATOM 0 HE3 MET A 29 8.991 -4.596 -2.425 1.00 0.00 H new ATOM 446 N ASN A 30 10.891 1.108 -0.559 1.00 0.00 N ATOM 447 CA ASN A 30 11.722 2.290 -0.722 1.00 0.00 C ATOM 448 C ASN A 30 10.997 3.429 -1.418 1.00 0.00 C ATOM 449 O ASN A 30 11.127 4.587 -1.022 1.00 0.00 O ATOM 450 CB ASN A 30 13.109 1.978 -1.384 1.00 0.00 C ATOM 451 CG ASN A 30 13.080 1.187 -2.715 1.00 0.00 C ATOM 452 OD1 ASN A 30 12.041 0.763 -3.232 1.00 0.00 O ATOM 453 ND2 ASN A 30 14.312 0.980 -3.277 1.00 0.00 N ATOM 0 H ASN A 30 11.024 0.431 -1.310 1.00 0.00 H new ATOM 0 HA ASN A 30 11.938 2.635 0.289 1.00 0.00 H new ATOM 0 HB2 ASN A 30 13.622 2.923 -1.561 1.00 0.00 H new ATOM 0 HB3 ASN A 30 13.710 1.418 -0.668 1.00 0.00 H new ATOM 0 HD21 ASN A 30 14.393 0.461 -4.151 1.00 0.00 H new ATOM 0 HD22 ASN A 30 15.148 1.345 -2.821 1.00 0.00 H new ATOM 460 N LYS A 31 10.241 3.104 -2.494 1.00 0.00 N ATOM 461 CA LYS A 31 9.733 4.066 -3.449 1.00 0.00 C ATOM 462 C LYS A 31 8.327 3.775 -3.926 1.00 0.00 C ATOM 463 O LYS A 31 7.796 4.599 -4.667 1.00 0.00 O ATOM 464 CB LYS A 31 10.628 4.125 -4.715 1.00 0.00 C ATOM 465 CG LYS A 31 12.034 4.694 -4.471 1.00 0.00 C ATOM 466 CD LYS A 31 12.828 4.796 -5.776 1.00 0.00 C ATOM 467 CE LYS A 31 14.213 5.428 -5.590 1.00 0.00 C ATOM 468 NZ LYS A 31 14.854 5.694 -6.899 1.00 0.00 N ATOM 0 H LYS A 31 9.973 2.144 -2.709 1.00 0.00 H new ATOM 0 HA LYS A 31 9.735 5.011 -2.905 1.00 0.00 H new ATOM 0 HB2 LYS A 31 10.722 3.120 -5.126 1.00 0.00 H new ATOM 0 HB3 LYS A 31 10.129 4.733 -5.470 1.00 0.00 H new ATOM 0 HG2 LYS A 31 11.955 5.680 -4.013 1.00 0.00 H new ATOM 0 HG3 LYS A 31 12.569 4.057 -3.766 1.00 0.00 H new ATOM 0 HD2 LYS A 31 12.944 3.800 -6.202 1.00 0.00 H new ATOM 0 HD3 LYS A 31 12.260 5.386 -6.495 1.00 0.00 H new ATOM 0 HE2 LYS A 31 14.120 6.359 -5.030 1.00 0.00 H new ATOM 0 HE3 LYS A 31 14.844 4.763 -5.000 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 15.790 6.122 -6.747 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 14.962 4.801 -7.421 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 14.261 6.347 -7.450 1.00 0.00 H new ATOM 482 N LYS A 32 7.679 2.627 -3.579 1.00 0.00 N ATOM 483 CA LYS A 32 6.436 2.253 -4.227 1.00 0.00 C ATOM 484 C LYS A 32 5.554 1.587 -3.228 1.00 0.00 C ATOM 485 O LYS A 32 6.038 0.935 -2.307 1.00 0.00 O ATOM 486 CB LYS A 32 6.613 1.346 -5.465 1.00 0.00 C ATOM 487 CG LYS A 32 7.081 -0.090 -5.183 1.00 0.00 C ATOM 488 CD LYS A 32 7.425 -0.843 -6.470 1.00 0.00 C ATOM 489 CE LYS A 32 7.709 -2.337 -6.248 1.00 0.00 C ATOM 490 NZ LYS A 32 8.836 -2.540 -5.306 1.00 0.00 N ATOM 0 H LYS A 32 8.006 1.973 -2.868 1.00 0.00 H new ATOM 0 HA LYS A 32 5.987 3.173 -4.601 1.00 0.00 H new ATOM 0 HB2 LYS A 32 5.663 1.300 -5.997 1.00 0.00 H new ATOM 0 HB3 LYS A 32 7.331 1.816 -6.136 1.00 0.00 H new ATOM 0 HG2 LYS A 32 7.955 -0.065 -4.532 1.00 0.00 H new ATOM 0 HG3 LYS A 32 6.299 -0.627 -4.646 1.00 0.00 H new ATOM 0 HD2 LYS A 32 6.600 -0.739 -7.174 1.00 0.00 H new ATOM 0 HD3 LYS A 32 8.298 -0.380 -6.931 1.00 0.00 H new ATOM 0 HE2 LYS A 32 6.815 -2.825 -5.859 1.00 0.00 H new ATOM 0 HE3 LYS A 32 7.941 -2.810 -7.202 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 9.046 -3.556 -5.230 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 9.676 -2.038 -5.657 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 8.577 -2.169 -4.370 1.00 0.00 H new HETATM 504 N ABA A 33 4.210 1.697 -3.442 1.00 0.00 N HETATM 505 CA ABA A 33 3.129 1.218 -2.604 1.00 0.00 C HETATM 506 C ABA A 33 2.970 -0.286 -2.722 1.00 0.00 C HETATM 507 O ABA A 33 3.094 -0.847 -3.809 1.00 0.00 O HETATM 508 CB ABA A 33 1.843 1.949 -3.064 1.00 0.00 C HETATM 509 CG ABA A 33 0.581 1.761 -2.223 1.00 0.00 C HETATM 0 HG3 ABA A 33 0.764 2.115 -1.208 1.00 0.00 H new HETATM 0 HG2 ABA A 33 0.316 0.704 -2.196 1.00 0.00 H new HETATM 0 HG1 ABA A 33 -0.238 2.330 -2.663 1.00 0.00 H new HETATM 0 HB3 ABA A 33 1.620 1.627 -4.081 1.00 0.00 H new HETATM 0 HB2 ABA A 33 2.061 3.016 -3.108 1.00 0.00 H new HETATM 0 HA ABA A 33 3.337 1.426 -1.555 1.00 0.00 H new ATOM 517 N ARG A 34 2.695 -0.957 -1.576 1.00 0.00 N ATOM 518 CA ARG A 34 2.430 -2.376 -1.472 1.00 0.00 C ATOM 519 C ARG A 34 1.140 -2.523 -0.710 1.00 0.00 C ATOM 520 O ARG A 34 0.632 -1.578 -0.107 1.00 0.00 O ATOM 521 CB ARG A 34 3.562 -3.158 -0.743 1.00 0.00 C ATOM 522 CG ARG A 34 4.723 -3.533 -1.686 1.00 0.00 C ATOM 523 CD ARG A 34 5.563 -4.730 -1.202 1.00 0.00 C ATOM 524 NE ARG A 34 4.650 -5.922 -1.072 1.00 0.00 N ATOM 525 CZ ARG A 34 5.074 -7.203 -0.841 1.00 0.00 C ATOM 526 NH1 ARG A 34 6.401 -7.505 -0.770 1.00 0.00 N ATOM 527 NH2 ARG A 34 4.141 -8.188 -0.679 1.00 0.00 N ATOM 0 H ARG A 34 2.655 -0.486 -0.672 1.00 0.00 H new ATOM 0 HA ARG A 34 2.371 -2.799 -2.475 1.00 0.00 H new ATOM 0 HB2 ARG A 34 3.946 -2.553 0.078 1.00 0.00 H new ATOM 0 HB3 ARG A 34 3.148 -4.065 -0.304 1.00 0.00 H new ATOM 0 HG2 ARG A 34 4.317 -3.762 -2.671 1.00 0.00 H new ATOM 0 HG3 ARG A 34 5.376 -2.668 -1.803 1.00 0.00 H new ATOM 0 HD2 ARG A 34 6.366 -4.941 -1.908 1.00 0.00 H new ATOM 0 HD3 ARG A 34 6.032 -4.503 -0.244 1.00 0.00 H new ATOM 0 HE ARG A 34 3.646 -5.763 -1.162 1.00 0.00 H new ATOM 0 HH11 ARG A 34 7.098 -6.770 -0.890 1.00 0.00 H new ATOM 0 HH12 ARG A 34 6.697 -8.466 -0.597 1.00 0.00 H new ATOM 0 HH21 ARG A 34 3.147 -7.963 -0.731 1.00 0.00 H new ATOM 0 HH22 ARG A 34 4.438 -9.148 -0.506 1.00 0.00 H new ATOM 541 N CYS A 35 0.604 -3.771 -0.715 1.00 0.00 N ATOM 542 CA CYS A 35 -0.490 -4.202 0.113 1.00 0.00 C ATOM 543 C CYS A 35 -0.040 -5.542 0.624 1.00 0.00 C ATOM 544 O CYS A 35 0.785 -6.219 0.010 1.00 0.00 O ATOM 545 CB CYS A 35 -1.863 -4.251 -0.610 1.00 0.00 C ATOM 546 SG CYS A 35 -3.229 -3.842 0.508 1.00 0.00 S ATOM 0 H CYS A 35 0.952 -4.510 -1.326 1.00 0.00 H new ATOM 0 HA CYS A 35 -0.691 -3.490 0.914 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.858 -3.553 -1.447 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.019 -5.246 -1.026 1.00 0.00 H new ATOM 551 N TYR A 36 -0.549 -5.915 1.817 1.00 0.00 N ATOM 552 CA TYR A 36 0.032 -6.931 2.664 1.00 0.00 C ATOM 553 C TYR A 36 -1.096 -7.748 3.238 1.00 0.00 C ATOM 554 O TYR A 36 -1.225 -7.917 4.450 1.00 0.00 O ATOM 555 CB TYR A 36 0.896 -6.255 3.766 1.00 0.00 C ATOM 556 CG TYR A 36 2.320 -6.078 3.310 1.00 0.00 C ATOM 557 CD1 TYR A 36 3.118 -7.201 3.037 1.00 0.00 C ATOM 558 CD2 TYR A 36 2.888 -4.799 3.199 1.00 0.00 C ATOM 559 CE1 TYR A 36 4.468 -7.047 2.698 1.00 0.00 C ATOM 560 CE2 TYR A 36 4.230 -4.636 2.839 1.00 0.00 C ATOM 561 CZ TYR A 36 5.029 -5.764 2.602 1.00 0.00 C ATOM 562 OH TYR A 36 6.392 -5.611 2.267 1.00 0.00 O ATOM 0 H TYR A 36 -1.393 -5.498 2.210 1.00 0.00 H new ATOM 0 HA TYR A 36 0.693 -7.593 2.105 1.00 0.00 H new ATOM 0 HB2 TYR A 36 0.470 -5.285 4.021 1.00 0.00 H new ATOM 0 HB3 TYR A 36 0.874 -6.861 4.672 1.00 0.00 H new ATOM 0 HD1 TYR A 36 2.688 -8.190 3.089 1.00 0.00 H new ATOM 0 HD2 TYR A 36 2.280 -3.928 3.394 1.00 0.00 H new ATOM 0 HE1 TYR A 36 5.079 -7.918 2.510 1.00 0.00 H new ATOM 0 HE2 TYR A 36 4.649 -3.645 2.744 1.00 0.00 H new ATOM 0 HH TYR A 36 6.618 -4.658 2.242 1.00 0.00 H new ATOM 572 N SER A 37 -1.913 -8.315 2.325 1.00 0.00 N ATOM 573 CA SER A 37 -2.864 -9.368 2.608 1.00 0.00 C ATOM 574 C SER A 37 -3.065 -10.120 1.281 1.00 0.00 C ATOM 575 O SER A 37 -2.041 -10.608 0.729 1.00 0.00 O ATOM 576 CB SER A 37 -4.207 -8.877 3.216 1.00 0.00 C ATOM 577 OG SER A 37 -4.801 -7.852 2.432 1.00 0.00 O ATOM 578 OXT SER A 37 -4.226 -10.225 0.802 1.00 0.00 O ATOM 0 H SER A 37 -1.915 -8.031 1.345 1.00 0.00 H new ATOM 0 HA SER A 37 -2.469 -10.018 3.389 1.00 0.00 H new ATOM 0 HB2 SER A 37 -4.897 -9.717 3.298 1.00 0.00 H new ATOM 0 HB3 SER A 37 -4.034 -8.507 4.227 1.00 0.00 H new ATOM 0 HG SER A 37 -4.903 -7.043 2.975 1.00 0.00 H new TER 584 SER A 37