USER MOD reduce.3.24.130724 H: found=0, std=0, add=287, rem=0, adj=13 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 -178:sc= 0 (180deg=-0.00372) USER MOD Set 1.2: A 30 ASN : amide:sc= -0.121 K(o=-0.12,f=-2.6!) USER MOD Single : A 1 PCA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 THR OG1 : rot -150:sc=-0.00821 USER MOD Single : A 4 ASN : amide:sc=-0.00312 K(o=-0.0031,f=-1.2) 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 160: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=0.13) USER MOD Single : A 21 HIS : no HD1:sc= -0.544 X(o=-0.54,f=-0.17) USER MOD Single : A 22 ASN : amide:sc= 0 K(o=0,f=-0.73) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.402 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -170:sc=-0.00742 (180deg=-0.105) USER MOD Single : A 31 LYS NZ :NH3+ -147:sc= -0.033 (180deg=-1.22) 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 Single : A 37 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -3.677 -8.157 -4.151 1.00 0.00 N HETATM 2 CA PCA A 1 -3.163 -7.262 -3.153 1.00 0.00 C HETATM 3 CB PCA A 1 -3.247 -8.072 -1.839 1.00 0.00 C HETATM 4 CG PCA A 1 -3.422 -9.543 -2.254 1.00 0.00 C HETATM 5 CD PCA A 1 -3.921 -9.395 -3.660 1.00 0.00 C HETATM 6 OE PCA A 1 -4.471 -10.302 -4.282 1.00 0.00 O HETATM 7 C PCA A 1 -1.771 -6.803 -3.524 1.00 0.00 C HETATM 8 O PCA A 1 -0.797 -7.063 -2.819 1.00 0.00 O HETATM 0 H2 PCA A 1 -4.634 -8.464 -3.882 1.00 0.00 H new HETATM 0 HA PCA A 1 -3.723 -6.332 -3.053 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -2.345 -7.940 -1.242 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -4.085 -7.737 -1.228 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -2.485 -10.098 -2.207 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -4.135 -10.067 -1.618 1.00 0.00 H new ATOM 15 N PHE A 2 -1.674 -6.075 -4.666 1.00 0.00 N ATOM 16 CA PHE A 2 -0.475 -5.444 -5.157 1.00 0.00 C ATOM 17 C PHE A 2 -0.943 -4.158 -5.783 1.00 0.00 C ATOM 18 O PHE A 2 -1.907 -4.133 -6.549 1.00 0.00 O ATOM 19 CB PHE A 2 0.273 -6.297 -6.217 1.00 0.00 C ATOM 20 CG PHE A 2 1.035 -7.403 -5.534 1.00 0.00 C ATOM 21 CD1 PHE A 2 2.175 -7.102 -4.767 1.00 0.00 C ATOM 22 CD2 PHE A 2 0.603 -8.738 -5.617 1.00 0.00 C ATOM 23 CE1 PHE A 2 2.866 -8.113 -4.090 1.00 0.00 C ATOM 24 CE2 PHE A 2 1.293 -9.752 -4.939 1.00 0.00 C ATOM 25 CZ PHE A 2 2.424 -9.439 -4.174 1.00 0.00 C ATOM 0 H PHE A 2 -2.476 -5.920 -5.277 1.00 0.00 H new ATOM 0 HA PHE A 2 0.235 -5.301 -4.343 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -0.439 -6.718 -6.927 1.00 0.00 H new ATOM 0 HB3 PHE A 2 0.958 -5.668 -6.786 1.00 0.00 H new ATOM 0 HD1 PHE A 2 2.520 -6.081 -4.700 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -0.267 -8.984 -6.208 1.00 0.00 H new ATOM 0 HE1 PHE A 2 3.740 -7.871 -3.503 1.00 0.00 H new ATOM 0 HE2 PHE A 2 0.953 -10.775 -5.006 1.00 0.00 H new ATOM 0 HZ PHE A 2 2.955 -10.220 -3.649 1.00 0.00 H new ATOM 35 N THR A 3 -0.228 -3.052 -5.454 1.00 0.00 N ATOM 36 CA THR A 3 -0.438 -1.704 -5.944 1.00 0.00 C ATOM 37 C THR A 3 0.882 -1.313 -6.581 1.00 0.00 C ATOM 38 O THR A 3 1.908 -1.952 -6.348 1.00 0.00 O ATOM 39 CB THR A 3 -0.866 -0.732 -4.837 1.00 0.00 C ATOM 40 OG1 THR A 3 -0.203 -0.997 -3.609 1.00 0.00 O ATOM 41 CG2 THR A 3 -2.380 -0.850 -4.592 1.00 0.00 C ATOM 0 H THR A 3 0.553 -3.102 -4.799 1.00 0.00 H new ATOM 0 HA THR A 3 -1.260 -1.661 -6.658 1.00 0.00 H new ATOM 0 HB THR A 3 -0.600 0.270 -5.174 1.00 0.00 H new ATOM 0 HG1 THR A 3 -0.782 -0.737 -2.862 1.00 0.00 H new ATOM 0 HG21 THR A 3 -2.676 -0.157 -3.805 1.00 0.00 H new ATOM 0 HG22 THR A 3 -2.917 -0.608 -5.509 1.00 0.00 H new ATOM 0 HG23 THR A 3 -2.621 -1.869 -4.288 1.00 0.00 H new ATOM 49 N ASN A 4 0.869 -0.246 -7.417 1.00 0.00 N ATOM 50 CA ASN A 4 2.022 0.241 -8.139 1.00 0.00 C ATOM 51 C ASN A 4 1.912 1.746 -8.207 1.00 0.00 C ATOM 52 O ASN A 4 1.979 2.351 -9.275 1.00 0.00 O ATOM 53 CB ASN A 4 2.214 -0.431 -9.540 1.00 0.00 C ATOM 54 CG ASN A 4 0.981 -0.446 -10.477 1.00 0.00 C ATOM 55 OD1 ASN A 4 -0.108 0.048 -10.167 1.00 0.00 O ATOM 56 ND2 ASN A 4 1.196 -1.052 -11.685 1.00 0.00 N ATOM 0 H ASN A 4 0.025 0.298 -7.598 1.00 0.00 H new ATOM 0 HA ASN A 4 2.930 -0.038 -7.605 1.00 0.00 H new ATOM 0 HB2 ASN A 4 3.027 0.081 -10.055 1.00 0.00 H new ATOM 0 HB3 ASN A 4 2.535 -1.461 -9.383 1.00 0.00 H new ATOM 0 HD21 ASN A 4 0.441 -1.108 -12.369 1.00 0.00 H new ATOM 0 HD22 ASN A 4 2.111 -1.448 -11.901 1.00 0.00 H new ATOM 63 N VAL A 5 1.766 2.382 -7.007 1.00 0.00 N ATOM 64 CA VAL A 5 1.753 3.824 -6.779 1.00 0.00 C ATOM 65 C VAL A 5 3.149 4.200 -6.300 1.00 0.00 C ATOM 66 O VAL A 5 4.049 3.366 -6.313 1.00 0.00 O ATOM 67 CB VAL A 5 0.661 4.244 -5.780 1.00 0.00 C ATOM 68 CG1 VAL A 5 0.176 5.682 -6.072 1.00 0.00 C ATOM 69 CG2 VAL A 5 -0.517 3.253 -5.881 1.00 0.00 C ATOM 0 H VAL A 5 1.650 1.858 -6.140 1.00 0.00 H new ATOM 0 HA VAL A 5 1.508 4.356 -7.698 1.00 0.00 H new ATOM 0 HB VAL A 5 1.072 4.227 -4.770 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -0.596 5.958 -5.354 1.00 0.00 H new ATOM 0 HG12 VAL A 5 1.015 6.373 -5.987 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -0.233 5.730 -7.081 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -1.297 3.542 -5.176 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -0.919 3.268 -6.894 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -0.168 2.248 -5.644 1.00 0.00 H new ATOM 79 N SER A 6 3.364 5.464 -5.855 1.00 0.00 N ATOM 80 CA SER A 6 4.598 5.941 -5.255 1.00 0.00 C ATOM 81 C SER A 6 4.343 6.189 -3.788 1.00 0.00 C ATOM 82 O SER A 6 3.349 6.811 -3.413 1.00 0.00 O ATOM 83 CB SER A 6 5.187 7.197 -5.959 1.00 0.00 C ATOM 84 OG SER A 6 4.210 8.198 -6.234 1.00 0.00 O ATOM 0 H SER A 6 2.649 6.189 -5.914 1.00 0.00 H new ATOM 0 HA SER A 6 5.361 5.173 -5.382 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.968 7.624 -5.331 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.659 6.894 -6.893 1.00 0.00 H new ATOM 0 HG SER A 6 4.639 8.962 -6.674 1.00 0.00 H new ATOM 90 N CYS A 7 5.267 5.681 -2.934 1.00 0.00 N ATOM 91 CA CYS A 7 5.157 5.791 -1.486 1.00 0.00 C ATOM 92 C CYS A 7 6.492 6.192 -0.902 1.00 0.00 C ATOM 93 O CYS A 7 7.558 5.854 -1.410 1.00 0.00 O ATOM 94 CB CYS A 7 4.581 4.507 -0.834 1.00 0.00 C ATOM 95 SG CYS A 7 4.434 4.499 0.989 1.00 0.00 S ATOM 0 H CYS A 7 6.103 5.187 -3.245 1.00 0.00 H new ATOM 0 HA CYS A 7 4.435 6.575 -1.256 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.592 4.327 -1.255 1.00 0.00 H new ATOM 0 HB3 CYS A 7 5.210 3.666 -1.127 1.00 0.00 H new ATOM 100 N THR A 8 6.403 6.922 0.242 1.00 0.00 N ATOM 101 CA THR A 8 7.488 7.322 1.118 1.00 0.00 C ATOM 102 C THR A 8 7.119 6.893 2.535 1.00 0.00 C ATOM 103 O THR A 8 7.942 6.316 3.245 1.00 0.00 O ATOM 104 CB THR A 8 7.833 8.818 1.043 1.00 0.00 C ATOM 105 OG1 THR A 8 6.680 9.656 1.112 1.00 0.00 O ATOM 106 CG2 THR A 8 8.577 9.099 -0.280 1.00 0.00 C ATOM 0 H THR A 8 5.502 7.259 0.581 1.00 0.00 H new ATOM 0 HA THR A 8 8.401 6.825 0.789 1.00 0.00 H new ATOM 0 HB THR A 8 8.458 9.050 1.906 1.00 0.00 H new ATOM 0 HG1 THR A 8 6.955 10.595 1.062 1.00 0.00 H new ATOM 0 HG21 THR A 8 8.825 10.159 -0.340 1.00 0.00 H new ATOM 0 HG22 THR A 8 9.493 8.509 -0.315 1.00 0.00 H new ATOM 0 HG23 THR A 8 7.939 8.827 -1.121 1.00 0.00 H new ATOM 114 N THR A 9 5.859 7.195 2.971 1.00 0.00 N ATOM 115 CA THR A 9 5.335 7.018 4.322 1.00 0.00 C ATOM 116 C THR A 9 4.325 5.888 4.344 1.00 0.00 C ATOM 117 O THR A 9 3.406 5.855 3.530 1.00 0.00 O ATOM 118 CB THR A 9 4.690 8.298 4.874 1.00 0.00 C ATOM 119 OG1 THR A 9 3.855 8.951 3.919 1.00 0.00 O ATOM 120 CG2 THR A 9 5.814 9.269 5.282 1.00 0.00 C ATOM 0 H THR A 9 5.161 7.588 2.340 1.00 0.00 H new ATOM 0 HA THR A 9 6.182 6.775 4.964 1.00 0.00 H new ATOM 0 HB THR A 9 4.064 8.016 5.721 1.00 0.00 H new ATOM 0 HG1 THR A 9 3.468 9.757 4.320 1.00 0.00 H new ATOM 0 HG21 THR A 9 5.377 10.186 5.677 1.00 0.00 H new ATOM 0 HG22 THR A 9 6.436 8.804 6.047 1.00 0.00 H new ATOM 0 HG23 THR A 9 6.425 9.505 4.411 1.00 0.00 H new ATOM 128 N SER A 10 4.455 4.957 5.334 1.00 0.00 N ATOM 129 CA SER A 10 3.566 3.824 5.577 1.00 0.00 C ATOM 130 C SER A 10 2.452 4.235 6.529 1.00 0.00 C ATOM 131 O SER A 10 2.492 3.975 7.732 1.00 0.00 O ATOM 132 CB SER A 10 4.315 2.584 6.127 1.00 0.00 C ATOM 133 OG SER A 10 5.312 2.169 5.202 1.00 0.00 O ATOM 0 H SER A 10 5.223 4.995 6.004 1.00 0.00 H new ATOM 0 HA SER A 10 3.141 3.534 4.616 1.00 0.00 H new ATOM 0 HB2 SER A 10 4.774 2.822 7.087 1.00 0.00 H new ATOM 0 HB3 SER A 10 3.610 1.772 6.304 1.00 0.00 H new ATOM 0 HG SER A 10 5.977 1.617 5.664 1.00 0.00 H new ATOM 139 N LYS A 11 1.440 4.911 5.938 1.00 0.00 N ATOM 140 CA LYS A 11 0.273 5.494 6.563 1.00 0.00 C ATOM 141 C LYS A 11 -0.557 6.018 5.413 1.00 0.00 C ATOM 142 O LYS A 11 -1.784 5.932 5.431 1.00 0.00 O ATOM 143 CB LYS A 11 0.530 6.611 7.614 1.00 0.00 C ATOM 144 CG LYS A 11 -0.742 7.014 8.384 1.00 0.00 C ATOM 145 CD LYS A 11 -0.501 8.019 9.518 1.00 0.00 C ATOM 146 CE LYS A 11 -1.797 8.338 10.278 1.00 0.00 C ATOM 147 NZ LYS A 11 -1.563 9.328 11.352 1.00 0.00 N ATOM 0 H LYS A 11 1.437 5.065 4.930 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.217 4.727 7.162 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.285 6.269 8.323 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.938 7.488 7.112 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.458 7.441 7.682 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.200 6.117 8.800 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.238 7.616 10.211 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.084 8.939 9.107 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.543 8.723 9.583 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -2.204 7.422 10.707 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.457 9.522 11.846 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.869 8.950 12.028 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.198 10.209 10.938 1.00 0.00 H new ATOM 161 N GLU A 12 0.129 6.543 4.349 1.00 0.00 N ATOM 162 CA GLU A 12 -0.359 6.987 3.046 1.00 0.00 C ATOM 163 C GLU A 12 -0.982 5.898 2.175 1.00 0.00 C ATOM 164 O GLU A 12 -1.801 6.175 1.302 1.00 0.00 O ATOM 165 CB GLU A 12 0.841 7.617 2.280 1.00 0.00 C ATOM 166 CG GLU A 12 0.529 8.885 1.462 1.00 0.00 C ATOM 167 CD GLU A 12 -0.163 8.555 0.140 1.00 0.00 C ATOM 168 OE1 GLU A 12 0.450 7.822 -0.682 1.00 0.00 O ATOM 169 OE2 GLU A 12 -1.310 9.035 -0.065 1.00 0.00 O ATOM 0 H GLU A 12 1.139 6.669 4.413 1.00 0.00 H new ATOM 0 HA GLU A 12 -1.164 7.695 3.243 1.00 0.00 H new ATOM 0 HB2 GLU A 12 1.622 7.857 3.002 1.00 0.00 H new ATOM 0 HB3 GLU A 12 1.251 6.865 1.606 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -0.107 9.548 2.049 1.00 0.00 H new ATOM 0 HG3 GLU A 12 1.455 9.425 1.262 1.00 0.00 H new HETATM 176 N ABA A 13 -0.579 4.623 2.428 1.00 0.00 N HETATM 177 CA ABA A 13 -0.880 3.432 1.644 1.00 0.00 C HETATM 178 C ABA A 13 -2.081 2.665 2.158 1.00 0.00 C HETATM 179 O ABA A 13 -2.468 1.654 1.576 1.00 0.00 O HETATM 180 CB ABA A 13 0.310 2.443 1.662 1.00 0.00 C HETATM 181 CG ABA A 13 1.638 3.115 1.336 1.00 0.00 C HETATM 0 HG3 ABA A 13 1.841 3.895 2.070 1.00 0.00 H new HETATM 0 HG2 ABA A 13 1.587 3.558 0.341 1.00 0.00 H new HETATM 0 HG1 ABA A 13 2.437 2.374 1.363 1.00 0.00 H new HETATM 0 HB3 ABA A 13 0.125 1.645 0.943 1.00 0.00 H new HETATM 0 HB2 ABA A 13 0.375 1.977 2.645 1.00 0.00 H new HETATM 0 HA ABA A 13 -1.086 3.803 0.640 1.00 0.00 H new ATOM 189 N TRP A 14 -2.685 3.139 3.283 1.00 0.00 N ATOM 190 CA TRP A 14 -3.796 2.527 4.004 1.00 0.00 C ATOM 191 C TRP A 14 -5.140 2.913 3.403 1.00 0.00 C ATOM 192 O TRP A 14 -6.120 2.183 3.547 1.00 0.00 O ATOM 193 CB TRP A 14 -3.784 2.900 5.522 1.00 0.00 C ATOM 194 CG TRP A 14 -2.592 2.319 6.264 1.00 0.00 C ATOM 195 CD1 TRP A 14 -1.272 2.395 5.924 1.00 0.00 C ATOM 196 CD2 TRP A 14 -2.670 1.379 7.354 1.00 0.00 C ATOM 197 NE1 TRP A 14 -0.534 1.530 6.676 1.00 0.00 N ATOM 198 CE2 TRP A 14 -1.369 0.865 7.537 1.00 0.00 C ATOM 199 CE3 TRP A 14 -3.741 0.911 8.113 1.00 0.00 C ATOM 200 CZ2 TRP A 14 -1.124 -0.167 8.431 1.00 0.00 C ATOM 201 CZ3 TRP A 14 -3.498 -0.152 8.998 1.00 0.00 C ATOM 202 CH2 TRP A 14 -2.213 -0.700 9.132 1.00 0.00 C ATOM 0 H TRP A 14 -2.379 4.008 3.721 1.00 0.00 H new ATOM 0 HA TRP A 14 -3.661 1.450 3.907 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -3.776 3.985 5.624 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -4.704 2.543 5.986 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -0.869 3.049 5.165 1.00 0.00 H new ATOM 0 HE1 TRP A 14 0.475 1.399 6.609 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -4.724 1.350 8.024 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -0.125 -0.548 8.582 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -4.312 -0.553 9.584 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -2.062 -1.546 9.786 1.00 0.00 H new ATOM 213 N SER A 15 -5.181 4.072 2.683 1.00 0.00 N ATOM 214 CA SER A 15 -6.279 4.572 1.878 1.00 0.00 C ATOM 215 C SER A 15 -6.183 4.079 0.440 1.00 0.00 C ATOM 216 O SER A 15 -7.088 4.320 -0.351 1.00 0.00 O ATOM 217 CB SER A 15 -6.369 6.129 1.938 1.00 0.00 C ATOM 218 OG SER A 15 -5.134 6.771 1.625 1.00 0.00 O ATOM 0 H SER A 15 -4.382 4.706 2.665 1.00 0.00 H new ATOM 0 HA SER A 15 -7.201 4.174 2.302 1.00 0.00 H new ATOM 0 HB2 SER A 15 -7.136 6.470 1.243 1.00 0.00 H new ATOM 0 HB3 SER A 15 -6.686 6.431 2.936 1.00 0.00 H new ATOM 0 HG SER A 15 -5.248 7.743 1.676 1.00 0.00 H new ATOM 224 N VAL A 16 -5.070 3.376 0.072 1.00 0.00 N ATOM 225 CA VAL A 16 -4.808 2.820 -1.248 1.00 0.00 C ATOM 226 C VAL A 16 -5.182 1.351 -1.265 1.00 0.00 C ATOM 227 O VAL A 16 -5.675 0.870 -2.279 1.00 0.00 O ATOM 228 CB VAL A 16 -3.356 3.036 -1.694 1.00 0.00 C ATOM 229 CG1 VAL A 16 -3.158 2.646 -3.175 1.00 0.00 C ATOM 230 CG2 VAL A 16 -2.985 4.523 -1.496 1.00 0.00 C ATOM 0 H VAL A 16 -4.314 3.186 0.730 1.00 0.00 H new ATOM 0 HA VAL A 16 -5.428 3.352 -1.969 1.00 0.00 H new ATOM 0 HB VAL A 16 -2.709 2.400 -1.090 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -2.119 2.811 -3.459 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -3.409 1.594 -3.311 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -3.807 3.257 -3.802 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -1.954 4.686 -1.811 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -3.650 5.147 -2.094 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -3.089 4.787 -0.444 1.00 0.00 H new ATOM 240 N CYS A 17 -4.999 0.611 -0.128 1.00 0.00 N ATOM 241 CA CYS A 17 -5.396 -0.782 0.079 1.00 0.00 C ATOM 242 C CYS A 17 -6.897 -0.991 0.255 1.00 0.00 C ATOM 243 O CYS A 17 -7.392 -2.105 0.093 1.00 0.00 O ATOM 244 CB CYS A 17 -4.678 -1.370 1.327 1.00 0.00 C ATOM 245 SG CYS A 17 -2.988 -1.911 0.959 1.00 0.00 S ATOM 0 H CYS A 17 -4.547 1.007 0.696 1.00 0.00 H new ATOM 0 HA CYS A 17 -5.101 -1.297 -0.835 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.653 -0.618 2.116 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -5.252 -2.214 1.709 1.00 0.00 H new ATOM 250 N GLN A 18 -7.642 0.098 0.594 1.00 0.00 N ATOM 251 CA GLN A 18 -9.068 0.142 0.850 1.00 0.00 C ATOM 252 C GLN A 18 -9.842 0.395 -0.426 1.00 0.00 C ATOM 253 O GLN A 18 -10.807 -0.299 -0.741 1.00 0.00 O ATOM 254 CB GLN A 18 -9.349 1.250 1.897 1.00 0.00 C ATOM 255 CG GLN A 18 -10.578 0.985 2.778 1.00 0.00 C ATOM 256 CD GLN A 18 -11.866 1.634 2.255 1.00 0.00 C ATOM 257 OE1 GLN A 18 -12.514 1.127 1.333 1.00 0.00 O ATOM 258 NE2 GLN A 18 -12.258 2.777 2.897 1.00 0.00 N ATOM 0 H GLN A 18 -7.212 1.017 0.696 1.00 0.00 H new ATOM 0 HA GLN A 18 -9.397 -0.821 1.239 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -8.474 1.360 2.537 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -9.485 2.199 1.378 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -10.731 -0.091 2.858 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -10.379 1.354 3.784 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -11.689 3.158 3.653 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -13.119 3.248 2.619 1.00 0.00 H new ATOM 267 N ARG A 19 -9.368 1.418 -1.188 1.00 0.00 N ATOM 268 CA ARG A 19 -9.822 1.904 -2.493 1.00 0.00 C ATOM 269 C ARG A 19 -9.665 0.932 -3.658 1.00 0.00 C ATOM 270 O ARG A 19 -10.434 0.990 -4.616 1.00 0.00 O ATOM 271 CB ARG A 19 -9.085 3.220 -2.874 1.00 0.00 C ATOM 272 CG ARG A 19 -9.586 4.453 -2.098 1.00 0.00 C ATOM 273 CD ARG A 19 -10.950 4.984 -2.561 1.00 0.00 C ATOM 274 NE ARG A 19 -10.818 5.462 -3.984 1.00 0.00 N ATOM 275 CZ ARG A 19 -11.882 5.684 -4.817 1.00 0.00 C ATOM 276 NH1 ARG A 19 -13.163 5.491 -4.389 1.00 0.00 N ATOM 277 NH2 ARG A 19 -11.651 6.099 -6.097 1.00 0.00 N ATOM 0 H ARG A 19 -8.577 1.970 -0.857 1.00 0.00 H new ATOM 0 HA ARG A 19 -10.892 2.053 -2.351 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -8.018 3.095 -2.692 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -9.207 3.399 -3.942 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -9.649 4.200 -1.040 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -8.849 5.250 -2.192 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -11.705 4.200 -2.493 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -11.278 5.799 -1.916 1.00 0.00 H new ATOM 0 HE ARG A 19 -9.880 5.630 -4.348 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -13.340 5.176 -3.435 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -13.944 5.661 -5.023 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -10.695 6.240 -6.423 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -12.435 6.268 -6.728 1.00 0.00 H new ATOM 291 N LEU A 20 -8.658 0.015 -3.590 1.00 0.00 N ATOM 292 CA LEU A 20 -8.351 -1.002 -4.583 1.00 0.00 C ATOM 293 C LEU A 20 -9.140 -2.259 -4.305 1.00 0.00 C ATOM 294 O LEU A 20 -10.007 -2.651 -5.085 1.00 0.00 O ATOM 295 CB LEU A 20 -6.831 -1.330 -4.580 1.00 0.00 C ATOM 296 CG LEU A 20 -6.070 -0.873 -5.840 1.00 0.00 C ATOM 297 CD1 LEU A 20 -6.490 -1.653 -7.103 1.00 0.00 C ATOM 298 CD2 LEU A 20 -6.108 0.653 -6.054 1.00 0.00 C ATOM 0 H LEU A 20 -8.020 -0.019 -2.795 1.00 0.00 H new ATOM 0 HA LEU A 20 -8.626 -0.614 -5.564 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -6.374 -0.863 -3.707 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -6.706 -2.407 -4.467 1.00 0.00 H new ATOM 0 HG LEU A 20 -5.025 -1.121 -5.655 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -5.923 -1.290 -7.960 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -6.290 -2.715 -6.958 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -7.555 -1.506 -7.284 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -5.554 0.908 -6.957 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -7.142 0.980 -6.159 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -5.655 1.152 -5.198 1.00 0.00 H new ATOM 310 N HIS A 21 -8.819 -2.912 -3.156 1.00 0.00 N ATOM 311 CA HIS A 21 -9.378 -4.167 -2.705 1.00 0.00 C ATOM 312 C HIS A 21 -10.383 -3.870 -1.618 1.00 0.00 C ATOM 313 O HIS A 21 -11.440 -3.304 -1.894 1.00 0.00 O ATOM 314 CB HIS A 21 -8.251 -5.130 -2.248 1.00 0.00 C ATOM 315 CG HIS A 21 -7.270 -5.360 -3.367 1.00 0.00 C ATOM 316 ND1 HIS A 21 -7.535 -6.114 -4.490 1.00 0.00 N ATOM 317 CD2 HIS A 21 -6.046 -4.802 -3.577 1.00 0.00 C ATOM 318 CE1 HIS A 21 -6.466 -5.976 -5.315 1.00 0.00 C ATOM 319 NE2 HIS A 21 -5.540 -5.187 -4.805 1.00 0.00 N ATOM 0 H HIS A 21 -8.128 -2.540 -2.504 1.00 0.00 H new ATOM 0 HA HIS A 21 -9.895 -4.680 -3.516 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -7.735 -4.712 -1.384 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -8.682 -6.080 -1.933 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -5.540 -4.149 -2.881 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -6.383 -6.457 -6.278 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -4.649 -4.920 -5.223 1.00 0.00 H new ATOM 327 N ASN A 22 -10.059 -4.247 -0.360 1.00 0.00 N ATOM 328 CA ASN A 22 -10.930 -4.117 0.790 1.00 0.00 C ATOM 329 C ASN A 22 -10.168 -4.629 1.990 1.00 0.00 C ATOM 330 O ASN A 22 -10.555 -5.612 2.621 1.00 0.00 O ATOM 331 CB ASN A 22 -12.355 -4.788 0.682 1.00 0.00 C ATOM 332 CG ASN A 22 -12.397 -6.263 0.211 1.00 0.00 C ATOM 333 OD1 ASN A 22 -11.382 -6.907 -0.073 1.00 0.00 O ATOM 334 ND2 ASN A 22 -13.653 -6.799 0.136 1.00 0.00 N ATOM 0 H ASN A 22 -9.155 -4.660 -0.129 1.00 0.00 H new ATOM 0 HA ASN A 22 -11.181 -3.060 0.874 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -12.833 -4.730 1.660 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -12.959 -4.195 -0.004 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -13.778 -7.766 -0.164 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -14.465 -6.232 0.380 1.00 0.00 H new ATOM 341 N THR A 23 -9.053 -3.943 2.346 1.00 0.00 N ATOM 342 CA THR A 23 -8.260 -4.259 3.519 1.00 0.00 C ATOM 343 C THR A 23 -7.762 -2.926 4.037 1.00 0.00 C ATOM 344 O THR A 23 -8.133 -1.870 3.528 1.00 0.00 O ATOM 345 CB THR A 23 -7.180 -5.327 3.248 1.00 0.00 C ATOM 346 OG1 THR A 23 -6.727 -5.949 4.444 1.00 0.00 O ATOM 347 CG2 THR A 23 -5.973 -4.814 2.436 1.00 0.00 C ATOM 0 H THR A 23 -8.692 -3.153 1.811 1.00 0.00 H new ATOM 0 HA THR A 23 -8.844 -4.751 4.297 1.00 0.00 H new ATOM 0 HB THR A 23 -7.686 -6.068 2.629 1.00 0.00 H new ATOM 0 HG1 THR A 23 -6.046 -6.619 4.226 1.00 0.00 H new ATOM 0 HG21 THR A 23 -5.261 -5.626 2.290 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.314 -4.452 1.466 1.00 0.00 H new ATOM 0 HG23 THR A 23 -5.489 -4.001 2.977 1.00 0.00 H new ATOM 355 N SER A 24 -6.910 -2.956 5.090 1.00 0.00 N ATOM 356 CA SER A 24 -6.366 -1.794 5.759 1.00 0.00 C ATOM 357 C SER A 24 -4.871 -1.957 5.820 1.00 0.00 C ATOM 358 O SER A 24 -4.154 -0.973 5.970 1.00 0.00 O ATOM 359 CB SER A 24 -6.925 -1.614 7.197 1.00 0.00 C ATOM 360 OG SER A 24 -8.328 -1.387 7.157 1.00 0.00 O ATOM 0 H SER A 24 -6.583 -3.832 5.497 1.00 0.00 H new ATOM 0 HA SER A 24 -6.653 -0.906 5.196 1.00 0.00 H new ATOM 0 HB2 SER A 24 -6.710 -2.502 7.792 1.00 0.00 H new ATOM 0 HB3 SER A 24 -6.428 -0.776 7.685 1.00 0.00 H new ATOM 0 HG SER A 24 -8.668 -1.277 8.070 1.00 0.00 H new ATOM 366 N ARG A 25 -4.339 -3.211 5.681 1.00 0.00 N ATOM 367 CA ARG A 25 -2.963 -3.568 5.967 1.00 0.00 C ATOM 368 C ARG A 25 -2.207 -3.492 4.667 1.00 0.00 C ATOM 369 O ARG A 25 -2.566 -4.105 3.664 1.00 0.00 O ATOM 370 CB ARG A 25 -2.781 -4.991 6.569 1.00 0.00 C ATOM 371 CG ARG A 25 -3.406 -5.215 7.964 1.00 0.00 C ATOM 372 CD ARG A 25 -4.926 -5.476 7.997 1.00 0.00 C ATOM 373 NE ARG A 25 -5.285 -6.579 7.035 1.00 0.00 N ATOM 374 CZ ARG A 25 -5.225 -7.917 7.326 1.00 0.00 C ATOM 375 NH1 ARG A 25 -4.875 -8.357 8.568 1.00 0.00 N ATOM 376 NH2 ARG A 25 -5.516 -8.824 6.347 1.00 0.00 N ATOM 0 H ARG A 25 -4.893 -4.003 5.356 1.00 0.00 H new ATOM 0 HA ARG A 25 -2.593 -2.875 6.723 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -3.212 -5.715 5.878 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -1.714 -5.205 6.631 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -2.903 -6.061 8.433 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -3.196 -4.339 8.578 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -5.234 -5.749 9.006 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -5.465 -4.565 7.735 1.00 0.00 H new ATOM 0 HE ARG A 25 -5.595 -6.311 6.101 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -4.651 -7.686 9.303 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -4.837 -9.358 8.763 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -5.774 -8.502 5.414 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -5.476 -9.823 6.549 1.00 0.00 H new ATOM 390 N GLY A 26 -1.155 -2.652 4.699 1.00 0.00 N ATOM 391 CA GLY A 26 -0.446 -2.195 3.535 1.00 0.00 C ATOM 392 C GLY A 26 0.654 -1.316 4.015 1.00 0.00 C ATOM 393 O GLY A 26 0.462 -0.451 4.862 1.00 0.00 O ATOM 0 H GLY A 26 -0.781 -2.274 5.569 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -0.048 -3.038 2.970 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -1.112 -1.649 2.867 1.00 0.00 H new ATOM 397 N LYS A 27 1.864 -1.554 3.472 1.00 0.00 N ATOM 398 CA LYS A 27 3.106 -0.926 3.842 1.00 0.00 C ATOM 399 C LYS A 27 3.831 -0.827 2.534 1.00 0.00 C ATOM 400 O LYS A 27 3.540 -1.567 1.598 1.00 0.00 O ATOM 401 CB LYS A 27 3.851 -1.786 4.908 1.00 0.00 C ATOM 402 CG LYS A 27 5.371 -1.609 5.061 1.00 0.00 C ATOM 403 CD LYS A 27 5.962 -2.398 6.239 1.00 0.00 C ATOM 404 CE LYS A 27 7.491 -2.281 6.351 1.00 0.00 C ATOM 405 NZ LYS A 27 8.168 -2.866 5.169 1.00 0.00 N ATOM 0 H LYS A 27 1.986 -2.233 2.721 1.00 0.00 H new ATOM 0 HA LYS A 27 3.001 0.051 4.315 1.00 0.00 H new ATOM 0 HB2 LYS A 27 3.394 -1.582 5.877 1.00 0.00 H new ATOM 0 HB3 LYS A 27 3.661 -2.835 4.680 1.00 0.00 H new ATOM 0 HG2 LYS A 27 5.861 -1.925 4.140 1.00 0.00 H new ATOM 0 HG3 LYS A 27 5.594 -0.550 5.194 1.00 0.00 H new ATOM 0 HD2 LYS A 27 5.510 -2.045 7.166 1.00 0.00 H new ATOM 0 HD3 LYS A 27 5.693 -3.449 6.133 1.00 0.00 H new ATOM 0 HE2 LYS A 27 7.771 -1.232 6.450 1.00 0.00 H new ATOM 0 HE3 LYS A 27 7.831 -2.788 7.254 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 9.191 -2.925 5.349 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 7.792 -3.819 4.990 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 7.997 -2.265 4.338 1.00 0.00 H new ATOM 419 N CYS A 28 4.814 0.103 2.443 1.00 0.00 N ATOM 420 CA CYS A 28 5.630 0.315 1.266 1.00 0.00 C ATOM 421 C CYS A 28 7.062 0.045 1.613 1.00 0.00 C ATOM 422 O CYS A 28 7.424 -0.105 2.779 1.00 0.00 O ATOM 423 CB CYS A 28 5.435 1.734 0.662 1.00 0.00 C ATOM 424 SG CYS A 28 5.840 3.203 1.656 1.00 0.00 S ATOM 0 H CYS A 28 5.050 0.729 3.213 1.00 0.00 H new ATOM 0 HA CYS A 28 5.314 -0.380 0.488 1.00 0.00 H new ATOM 0 HB2 CYS A 28 6.030 1.784 -0.250 1.00 0.00 H new ATOM 0 HB3 CYS A 28 4.390 1.820 0.365 1.00 0.00 H new ATOM 429 N MET A 29 7.917 -0.008 0.556 1.00 0.00 N ATOM 430 CA MET A 29 9.334 -0.307 0.634 1.00 0.00 C ATOM 431 C MET A 29 10.095 0.997 0.569 1.00 0.00 C ATOM 432 O MET A 29 9.896 1.861 1.424 1.00 0.00 O ATOM 433 CB MET A 29 9.735 -1.398 -0.399 1.00 0.00 C ATOM 434 CG MET A 29 10.859 -2.349 0.071 1.00 0.00 C ATOM 435 SD MET A 29 12.561 -1.861 -0.356 1.00 0.00 S ATOM 436 CE MET A 29 12.490 -2.439 -2.077 1.00 0.00 C ATOM 0 H MET A 29 7.606 0.166 -0.400 1.00 0.00 H new ATOM 0 HA MET A 29 9.603 -0.766 1.585 1.00 0.00 H new ATOM 0 HB2 MET A 29 8.853 -1.991 -0.642 1.00 0.00 H new ATOM 0 HB3 MET A 29 10.053 -0.908 -1.320 1.00 0.00 H new ATOM 0 HG2 MET A 29 10.793 -2.447 1.155 1.00 0.00 H new ATOM 0 HG3 MET A 29 10.670 -3.336 -0.351 1.00 0.00 H new ATOM 0 HE1 MET A 29 13.456 -2.278 -2.555 1.00 0.00 H new ATOM 0 HE2 MET A 29 12.250 -3.502 -2.094 1.00 0.00 H new ATOM 0 HE3 MET A 29 11.722 -1.885 -2.616 1.00 0.00 H new ATOM 446 N ASN A 30 10.972 1.191 -0.446 1.00 0.00 N ATOM 447 CA ASN A 30 11.752 2.405 -0.648 1.00 0.00 C ATOM 448 C ASN A 30 11.019 3.497 -1.414 1.00 0.00 C ATOM 449 O ASN A 30 11.169 4.679 -1.109 1.00 0.00 O ATOM 450 CB ASN A 30 13.180 2.120 -1.226 1.00 0.00 C ATOM 451 CG ASN A 30 13.229 1.160 -2.437 1.00 0.00 C ATOM 452 OD1 ASN A 30 12.283 1.011 -3.217 1.00 0.00 O ATOM 453 ND2 ASN A 30 14.410 0.483 -2.582 1.00 0.00 N ATOM 0 H ASN A 30 11.150 0.481 -1.156 1.00 0.00 H new ATOM 0 HA ASN A 30 11.896 2.811 0.353 1.00 0.00 H new ATOM 0 HB2 ASN A 30 13.630 3.069 -1.518 1.00 0.00 H new ATOM 0 HB3 ASN A 30 13.799 1.705 -0.430 1.00 0.00 H new ATOM 0 HD21 ASN A 30 14.531 -0.171 -3.355 1.00 0.00 H new ATOM 0 HD22 ASN A 30 15.169 0.633 -1.917 1.00 0.00 H new ATOM 460 N LYS A 31 10.243 3.105 -2.455 1.00 0.00 N ATOM 461 CA LYS A 31 9.769 3.999 -3.493 1.00 0.00 C ATOM 462 C LYS A 31 8.330 3.775 -3.904 1.00 0.00 C ATOM 463 O LYS A 31 7.770 4.674 -4.529 1.00 0.00 O ATOM 464 CB LYS A 31 10.623 3.883 -4.784 1.00 0.00 C ATOM 465 CG LYS A 31 12.055 4.427 -4.634 1.00 0.00 C ATOM 466 CD LYS A 31 12.974 4.204 -5.848 1.00 0.00 C ATOM 467 CE LYS A 31 12.732 5.134 -7.052 1.00 0.00 C ATOM 468 NZ LYS A 31 11.526 4.762 -7.828 1.00 0.00 N ATOM 0 H LYS A 31 9.935 2.141 -2.581 1.00 0.00 H new ATOM 0 HA LYS A 31 9.856 4.986 -3.038 1.00 0.00 H new ATOM 0 HB2 LYS A 31 10.672 2.836 -5.083 1.00 0.00 H new ATOM 0 HB3 LYS A 31 10.123 4.421 -5.589 1.00 0.00 H new ATOM 0 HG2 LYS A 31 12.000 5.497 -4.432 1.00 0.00 H new ATOM 0 HG3 LYS A 31 12.513 3.961 -3.762 1.00 0.00 H new ATOM 0 HD2 LYS A 31 14.008 4.322 -5.524 1.00 0.00 H new ATOM 0 HD3 LYS A 31 12.860 3.172 -6.181 1.00 0.00 H new ATOM 0 HE2 LYS A 31 12.630 6.160 -6.699 1.00 0.00 H new ATOM 0 HE3 LYS A 31 13.603 5.108 -7.707 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 11.680 4.978 -8.834 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 11.342 3.744 -7.717 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 10.708 5.302 -7.479 1.00 0.00 H new ATOM 482 N LYS A 32 7.689 2.602 -3.640 1.00 0.00 N ATOM 483 CA LYS A 32 6.420 2.284 -4.263 1.00 0.00 C ATOM 484 C LYS A 32 5.550 1.601 -3.263 1.00 0.00 C ATOM 485 O LYS A 32 6.040 0.917 -2.368 1.00 0.00 O ATOM 486 CB LYS A 32 6.545 1.445 -5.551 1.00 0.00 C ATOM 487 CG LYS A 32 7.049 0.007 -5.377 1.00 0.00 C ATOM 488 CD LYS A 32 7.107 -0.726 -6.717 1.00 0.00 C ATOM 489 CE LYS A 32 7.407 -2.221 -6.567 1.00 0.00 C ATOM 490 NZ LYS A 32 7.397 -2.905 -7.880 1.00 0.00 N ATOM 0 H LYS A 32 8.043 1.886 -3.006 1.00 0.00 H new ATOM 0 HA LYS A 32 5.971 3.225 -4.582 1.00 0.00 H new ATOM 0 HB2 LYS A 32 5.568 1.409 -6.033 1.00 0.00 H new ATOM 0 HB3 LYS A 32 7.218 1.964 -6.234 1.00 0.00 H new ATOM 0 HG2 LYS A 32 8.040 0.019 -4.923 1.00 0.00 H new ATOM 0 HG3 LYS A 32 6.392 -0.531 -4.694 1.00 0.00 H new ATOM 0 HD2 LYS A 32 6.156 -0.602 -7.235 1.00 0.00 H new ATOM 0 HD3 LYS A 32 7.873 -0.268 -7.343 1.00 0.00 H new ATOM 0 HE2 LYS A 32 8.379 -2.353 -6.093 1.00 0.00 H new ATOM 0 HE3 LYS A 32 6.667 -2.679 -5.910 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 7.603 -3.916 -7.747 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 6.461 -2.798 -8.320 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 8.120 -2.483 -8.497 1.00 0.00 H new HETATM 504 N ABA A 33 4.204 1.748 -3.440 1.00 0.00 N HETATM 505 CA ABA A 33 3.147 1.286 -2.568 1.00 0.00 C HETATM 506 C ABA A 33 2.877 -0.183 -2.798 1.00 0.00 C HETATM 507 O ABA A 33 2.917 -0.657 -3.932 1.00 0.00 O HETATM 508 CB ABA A 33 1.890 2.143 -2.852 1.00 0.00 C HETATM 509 CG ABA A 33 0.718 1.897 -1.907 1.00 0.00 C HETATM 0 HG3 ABA A 33 1.023 2.118 -0.884 1.00 0.00 H new HETATM 0 HG2 ABA A 33 0.408 0.854 -1.976 1.00 0.00 H new HETATM 0 HG1 ABA A 33 -0.115 2.543 -2.185 1.00 0.00 H new HETATM 0 HB3 ABA A 33 1.561 1.952 -3.873 1.00 0.00 H new HETATM 0 HB2 ABA A 33 2.166 3.196 -2.798 1.00 0.00 H new HETATM 0 HA ABA A 33 3.436 1.396 -1.523 1.00 0.00 H new ATOM 517 N ARG A 34 2.623 -0.932 -1.697 1.00 0.00 N ATOM 518 CA ARG A 34 2.391 -2.361 -1.704 1.00 0.00 C ATOM 519 C ARG A 34 1.207 -2.578 -0.795 1.00 0.00 C ATOM 520 O ARG A 34 0.721 -1.641 -0.163 1.00 0.00 O ATOM 521 CB ARG A 34 3.658 -3.143 -1.260 1.00 0.00 C ATOM 522 CG ARG A 34 3.892 -4.457 -2.028 1.00 0.00 C ATOM 523 CD ARG A 34 5.223 -5.146 -1.676 1.00 0.00 C ATOM 524 NE ARG A 34 6.362 -4.185 -1.934 1.00 0.00 N ATOM 525 CZ ARG A 34 7.345 -4.364 -2.872 1.00 0.00 C ATOM 526 NH1 ARG A 34 7.412 -5.500 -3.623 1.00 0.00 N ATOM 527 NH2 ARG A 34 8.277 -3.381 -3.054 1.00 0.00 N ATOM 0 H ARG A 34 2.577 -0.527 -0.762 1.00 0.00 H new ATOM 0 HA ARG A 34 2.178 -2.741 -2.703 1.00 0.00 H new ATOM 0 HB2 ARG A 34 4.530 -2.501 -1.387 1.00 0.00 H new ATOM 0 HB3 ARG A 34 3.579 -3.367 -0.196 1.00 0.00 H new ATOM 0 HG2 ARG A 34 3.071 -5.142 -1.818 1.00 0.00 H new ATOM 0 HG3 ARG A 34 3.870 -4.252 -3.098 1.00 0.00 H new ATOM 0 HD2 ARG A 34 5.221 -5.455 -0.631 1.00 0.00 H new ATOM 0 HD3 ARG A 34 5.349 -6.048 -2.275 1.00 0.00 H new ATOM 0 HE ARG A 34 6.402 -3.339 -1.366 1.00 0.00 H new ATOM 0 HH11 ARG A 34 6.721 -6.239 -3.493 1.00 0.00 H new ATOM 0 HH12 ARG A 34 8.153 -5.611 -4.315 1.00 0.00 H new ATOM 0 HH21 ARG A 34 8.235 -2.529 -2.495 1.00 0.00 H new ATOM 0 HH22 ARG A 34 9.015 -3.500 -3.748 1.00 0.00 H new ATOM 541 N CYS A 35 0.702 -3.834 -0.723 1.00 0.00 N ATOM 542 CA CYS A 35 -0.466 -4.183 0.047 1.00 0.00 C ATOM 543 C CYS A 35 -0.179 -5.565 0.566 1.00 0.00 C ATOM 544 O CYS A 35 0.578 -6.331 -0.030 1.00 0.00 O ATOM 545 CB CYS A 35 -1.791 -4.078 -0.763 1.00 0.00 C ATOM 546 SG CYS A 35 -3.256 -3.807 0.276 1.00 0.00 S ATOM 0 H CYS A 35 1.117 -4.627 -1.213 1.00 0.00 H new ATOM 0 HA CYS A 35 -0.638 -3.482 0.863 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.706 -3.260 -1.478 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.928 -4.993 -1.340 1.00 0.00 H new ATOM 551 N TYR A 36 -0.757 -5.873 1.749 1.00 0.00 N ATOM 552 CA TYR A 36 -0.329 -6.946 2.615 1.00 0.00 C ATOM 553 C TYR A 36 -1.575 -7.518 3.243 1.00 0.00 C ATOM 554 O TYR A 36 -1.851 -7.295 4.419 1.00 0.00 O ATOM 555 CB TYR A 36 0.632 -6.382 3.708 1.00 0.00 C ATOM 556 CG TYR A 36 2.051 -6.286 3.206 1.00 0.00 C ATOM 557 CD1 TYR A 36 2.778 -7.434 2.841 1.00 0.00 C ATOM 558 CD2 TYR A 36 2.686 -5.038 3.131 1.00 0.00 C ATOM 559 CE1 TYR A 36 4.107 -7.330 2.408 1.00 0.00 C ATOM 560 CE2 TYR A 36 4.009 -4.926 2.696 1.00 0.00 C ATOM 561 CZ TYR A 36 4.726 -6.073 2.335 1.00 0.00 C ATOM 562 OH TYR A 36 6.072 -5.963 1.920 1.00 0.00 O ATOM 0 H TYR A 36 -1.554 -5.356 2.119 1.00 0.00 H new ATOM 0 HA TYR A 36 0.210 -7.717 2.065 1.00 0.00 H new ATOM 0 HB2 TYR A 36 0.289 -5.396 4.021 1.00 0.00 H new ATOM 0 HB3 TYR A 36 0.600 -7.025 4.588 1.00 0.00 H new ATOM 0 HD1 TYR A 36 2.307 -8.405 2.895 1.00 0.00 H new ATOM 0 HD2 TYR A 36 2.143 -4.148 3.414 1.00 0.00 H new ATOM 0 HE1 TYR A 36 4.655 -8.218 2.130 1.00 0.00 H new ATOM 0 HE2 TYR A 36 4.478 -3.955 2.638 1.00 0.00 H new ATOM 0 HH TYR A 36 6.340 -5.020 1.926 1.00 0.00 H new ATOM 572 N SER A 37 -2.354 -8.301 2.452 1.00 0.00 N ATOM 573 CA SER A 37 -3.552 -8.993 2.891 1.00 0.00 C ATOM 574 C SER A 37 -3.150 -10.338 3.523 1.00 0.00 C ATOM 575 O SER A 37 -2.938 -10.362 4.765 1.00 0.00 O ATOM 576 CB SER A 37 -4.542 -9.267 1.734 1.00 0.00 C ATOM 577 OG SER A 37 -5.033 -8.048 1.194 1.00 0.00 O ATOM 578 OXT SER A 37 -3.007 -11.337 2.770 1.00 0.00 O ATOM 0 H SER A 37 -2.143 -8.460 1.467 1.00 0.00 H new ATOM 0 HA SER A 37 -4.055 -8.347 3.611 1.00 0.00 H new ATOM 0 HB2 SER A 37 -4.046 -9.843 0.953 1.00 0.00 H new ATOM 0 HB3 SER A 37 -5.374 -9.871 2.096 1.00 0.00 H new ATOM 0 HG SER A 37 -5.656 -8.242 0.463 1.00 0.00 H new TER 584 SER A 37