USER MOD reduce.3.24.130724 H: found=0, std=0, add=287, rem=0, adj=14 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 10 SER OG : rot 54:sc= 0.00316 USER MOD Set 1.2: A 27 LYS NZ :NH3+ -128:sc= -0.0579 (180deg=-1.22) USER MOD Single : A 1 PCA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 THR OG1 : rot -20:sc= 0.325 USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0.12) 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 11 LYS NZ :NH3+ 166:sc= -0.0151 (180deg=-0.204) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= -0.0846 X(o=-0.085,f=-0.26) USER MOD Single : A 21 HIS : no HD1:sc=-0.00478 X(o=-0.0048,f=-0.041) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=-0.42) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.221 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 29 MET CE :methyl -168:sc= 0 (180deg=-0.205) USER MOD Single : A 30 ASN : amide:sc= -0.18 X(o=-0.18,f=-0.6) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0179) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 SER OG : rot -20:sc= 0.364 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -2.143 -8.881 -5.337 1.00 0.00 N HETATM 2 CA PCA A 1 -2.929 -7.795 -4.833 1.00 0.00 C HETATM 3 CB PCA A 1 -3.622 -8.388 -3.583 1.00 0.00 C HETATM 4 CG PCA A 1 -3.654 -9.906 -3.832 1.00 0.00 C HETATM 5 CD PCA A 1 -2.517 -10.064 -4.800 1.00 0.00 C HETATM 6 OE PCA A 1 -1.997 -11.147 -5.061 1.00 0.00 O HETATM 7 C PCA A 1 -2.078 -6.586 -4.539 1.00 0.00 C HETATM 8 O PCA A 1 -2.347 -5.843 -3.599 1.00 0.00 O HETATM 0 H2 PCA A 1 -2.760 -9.696 -5.529 1.00 0.00 H new HETATM 0 HA PCA A 1 -3.661 -7.422 -5.549 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -3.070 -8.148 -2.674 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -4.628 -7.986 -3.461 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -3.498 -10.477 -2.917 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -4.604 -10.234 -4.255 1.00 0.00 H new ATOM 15 N PHE A 2 -1.020 -6.365 -5.366 1.00 0.00 N ATOM 16 CA PHE A 2 -0.006 -5.333 -5.214 1.00 0.00 C ATOM 17 C PHE A 2 -0.332 -4.187 -6.146 1.00 0.00 C ATOM 18 O PHE A 2 -0.949 -4.385 -7.192 1.00 0.00 O ATOM 19 CB PHE A 2 1.416 -5.870 -5.543 1.00 0.00 C ATOM 20 CG PHE A 2 1.803 -6.918 -4.531 1.00 0.00 C ATOM 21 CD1 PHE A 2 2.425 -6.536 -3.332 1.00 0.00 C ATOM 22 CD2 PHE A 2 1.533 -8.281 -4.752 1.00 0.00 C ATOM 23 CE1 PHE A 2 2.770 -7.491 -2.369 1.00 0.00 C ATOM 24 CE2 PHE A 2 1.866 -9.239 -3.787 1.00 0.00 C ATOM 25 CZ PHE A 2 2.486 -8.844 -2.594 1.00 0.00 C ATOM 0 H PHE A 2 -0.861 -6.941 -6.192 1.00 0.00 H new ATOM 0 HA PHE A 2 -0.008 -5.002 -4.175 1.00 0.00 H new ATOM 0 HB2 PHE A 2 1.433 -6.294 -6.547 1.00 0.00 H new ATOM 0 HB3 PHE A 2 2.137 -5.053 -5.530 1.00 0.00 H new ATOM 0 HD1 PHE A 2 2.640 -5.493 -3.151 1.00 0.00 H new ATOM 0 HD2 PHE A 2 1.065 -8.591 -5.674 1.00 0.00 H new ATOM 0 HE1 PHE A 2 3.255 -7.185 -1.454 1.00 0.00 H new ATOM 0 HE2 PHE A 2 1.645 -10.282 -3.962 1.00 0.00 H new ATOM 0 HZ PHE A 2 2.745 -9.582 -1.849 1.00 0.00 H new ATOM 35 N THR A 3 0.092 -2.948 -5.762 1.00 0.00 N ATOM 36 CA THR A 3 -0.180 -1.703 -6.470 1.00 0.00 C ATOM 37 C THR A 3 1.081 -1.285 -7.228 1.00 0.00 C ATOM 38 O THR A 3 2.075 -2.012 -7.250 1.00 0.00 O ATOM 39 CB THR A 3 -0.747 -0.600 -5.547 1.00 0.00 C ATOM 40 OG1 THR A 3 0.223 0.026 -4.722 1.00 0.00 O ATOM 41 CG2 THR A 3 -1.811 -1.179 -4.596 1.00 0.00 C ATOM 0 H THR A 3 0.650 -2.805 -4.920 1.00 0.00 H new ATOM 0 HA THR A 3 -0.976 -1.867 -7.196 1.00 0.00 H new ATOM 0 HB THR A 3 -1.157 0.140 -6.234 1.00 0.00 H new ATOM 0 HG1 THR A 3 1.012 -0.551 -4.649 1.00 0.00 H new ATOM 0 HG21 THR A 3 -2.197 -0.386 -3.955 1.00 0.00 H new ATOM 0 HG22 THR A 3 -2.628 -1.604 -5.179 1.00 0.00 H new ATOM 0 HG23 THR A 3 -1.362 -1.958 -3.979 1.00 0.00 H new ATOM 49 N ASN A 4 1.058 -0.072 -7.840 1.00 0.00 N ATOM 50 CA ASN A 4 2.188 0.522 -8.515 1.00 0.00 C ATOM 51 C ASN A 4 2.052 2.025 -8.390 1.00 0.00 C ATOM 52 O ASN A 4 2.124 2.757 -9.376 1.00 0.00 O ATOM 53 CB ASN A 4 2.355 0.031 -9.992 1.00 0.00 C ATOM 54 CG ASN A 4 1.031 -0.043 -10.785 1.00 0.00 C ATOM 55 OD1 ASN A 4 0.469 0.983 -11.185 1.00 0.00 O ATOM 56 ND2 ASN A 4 0.544 -1.301 -11.020 1.00 0.00 N ATOM 0 H ASN A 4 0.224 0.514 -7.865 1.00 0.00 H new ATOM 0 HA ASN A 4 3.114 0.199 -8.039 1.00 0.00 H new ATOM 0 HB2 ASN A 4 3.040 0.701 -10.511 1.00 0.00 H new ATOM 0 HB3 ASN A 4 2.818 -0.956 -9.986 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -0.321 -1.423 -11.547 1.00 0.00 H new ATOM 0 HD22 ASN A 4 1.046 -2.116 -10.668 1.00 0.00 H new ATOM 63 N VAL A 5 1.889 2.517 -7.125 1.00 0.00 N ATOM 64 CA VAL A 5 1.879 3.932 -6.743 1.00 0.00 C ATOM 65 C VAL A 5 3.264 4.251 -6.196 1.00 0.00 C ATOM 66 O VAL A 5 4.178 3.445 -6.337 1.00 0.00 O ATOM 67 CB VAL A 5 0.750 4.267 -5.751 1.00 0.00 C ATOM 68 CG1 VAL A 5 0.328 5.750 -5.860 1.00 0.00 C ATOM 69 CG2 VAL A 5 -0.460 3.363 -6.060 1.00 0.00 C ATOM 0 H VAL A 5 1.757 1.900 -6.324 1.00 0.00 H new ATOM 0 HA VAL A 5 1.666 4.559 -7.608 1.00 0.00 H new ATOM 0 HB VAL A 5 1.110 4.095 -4.737 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -0.471 5.954 -5.147 1.00 0.00 H new ATOM 0 HG12 VAL A 5 1.183 6.389 -5.640 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -0.027 5.954 -6.870 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -1.269 3.588 -5.365 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -0.797 3.543 -7.081 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -0.170 2.318 -5.953 1.00 0.00 H new ATOM 79 N SER A 6 3.458 5.437 -5.563 1.00 0.00 N ATOM 80 CA SER A 6 4.675 5.843 -4.881 1.00 0.00 C ATOM 81 C SER A 6 4.373 5.985 -3.409 1.00 0.00 C ATOM 82 O SER A 6 3.353 6.560 -3.027 1.00 0.00 O ATOM 83 CB SER A 6 5.323 7.132 -5.463 1.00 0.00 C ATOM 84 OG SER A 6 4.381 8.176 -5.695 1.00 0.00 O ATOM 0 H SER A 6 2.731 6.151 -5.523 1.00 0.00 H new ATOM 0 HA SER A 6 5.424 5.067 -5.040 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.089 7.489 -4.775 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.824 6.888 -6.400 1.00 0.00 H new ATOM 0 HG SER A 6 4.844 8.960 -6.058 1.00 0.00 H new ATOM 90 N CYS A 7 5.286 5.453 -2.555 1.00 0.00 N ATOM 91 CA CYS A 7 5.144 5.534 -1.105 1.00 0.00 C ATOM 92 C CYS A 7 6.517 5.692 -0.511 1.00 0.00 C ATOM 93 O CYS A 7 7.506 5.170 -1.017 1.00 0.00 O ATOM 94 CB CYS A 7 4.349 4.349 -0.499 1.00 0.00 C ATOM 95 SG CYS A 7 4.242 4.206 1.332 1.00 0.00 S ATOM 0 H CYS A 7 6.127 4.964 -2.863 1.00 0.00 H new ATOM 0 HA CYS A 7 4.539 6.404 -0.852 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.332 4.400 -0.887 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.789 3.427 -0.878 1.00 0.00 H new ATOM 100 N THR A 8 6.563 6.417 0.637 1.00 0.00 N ATOM 101 CA THR A 8 7.731 6.642 1.473 1.00 0.00 C ATOM 102 C THR A 8 7.331 6.322 2.904 1.00 0.00 C ATOM 103 O THR A 8 8.052 5.618 3.609 1.00 0.00 O ATOM 104 CB THR A 8 8.346 8.045 1.341 1.00 0.00 C ATOM 105 OG1 THR A 8 7.366 9.081 1.399 1.00 0.00 O ATOM 106 CG2 THR A 8 9.108 8.143 0.000 1.00 0.00 C ATOM 0 H THR A 8 5.732 6.877 1.008 1.00 0.00 H new ATOM 0 HA THR A 8 8.532 5.984 1.136 1.00 0.00 H new ATOM 0 HB THR A 8 9.022 8.185 2.185 1.00 0.00 H new ATOM 0 HG1 THR A 8 7.806 9.953 1.313 1.00 0.00 H new ATOM 0 HG21 THR A 8 9.546 9.136 -0.098 1.00 0.00 H new ATOM 0 HG22 THR A 8 9.899 7.394 -0.024 1.00 0.00 H new ATOM 0 HG23 THR A 8 8.417 7.968 -0.825 1.00 0.00 H new ATOM 114 N THR A 9 6.155 6.850 3.358 1.00 0.00 N ATOM 115 CA THR A 9 5.598 6.702 4.697 1.00 0.00 C ATOM 116 C THR A 9 4.457 5.708 4.641 1.00 0.00 C ATOM 117 O THR A 9 3.546 5.850 3.829 1.00 0.00 O ATOM 118 CB THR A 9 5.116 8.032 5.294 1.00 0.00 C ATOM 119 OG1 THR A 9 4.362 8.818 4.372 1.00 0.00 O ATOM 120 CG2 THR A 9 6.348 8.844 5.730 1.00 0.00 C ATOM 0 H THR A 9 5.557 7.414 2.754 1.00 0.00 H new ATOM 0 HA THR A 9 6.391 6.342 5.353 1.00 0.00 H new ATOM 0 HB THR A 9 4.462 7.795 6.133 1.00 0.00 H new ATOM 0 HG1 THR A 9 4.080 9.650 4.806 1.00 0.00 H new ATOM 0 HG21 THR A 9 6.025 9.793 6.157 1.00 0.00 H new ATOM 0 HG22 THR A 9 6.909 8.282 6.477 1.00 0.00 H new ATOM 0 HG23 THR A 9 6.984 9.033 4.865 1.00 0.00 H new ATOM 128 N SER A 10 4.478 4.689 5.549 1.00 0.00 N ATOM 129 CA SER A 10 3.507 3.607 5.667 1.00 0.00 C ATOM 130 C SER A 10 2.344 4.009 6.564 1.00 0.00 C ATOM 131 O SER A 10 2.198 3.533 7.690 1.00 0.00 O ATOM 132 CB SER A 10 4.178 2.282 6.140 1.00 0.00 C ATOM 133 OG SER A 10 4.988 2.445 7.301 1.00 0.00 O ATOM 0 H SER A 10 5.219 4.615 6.246 1.00 0.00 H new ATOM 0 HA SER A 10 3.100 3.416 4.674 1.00 0.00 H new ATOM 0 HB2 SER A 10 3.403 1.544 6.347 1.00 0.00 H new ATOM 0 HB3 SER A 10 4.790 1.884 5.331 1.00 0.00 H new ATOM 0 HG SER A 10 4.462 2.873 8.009 1.00 0.00 H new ATOM 139 N LYS A 11 1.490 4.912 6.022 1.00 0.00 N ATOM 140 CA LYS A 11 0.324 5.484 6.660 1.00 0.00 C ATOM 141 C LYS A 11 -0.407 6.293 5.610 1.00 0.00 C ATOM 142 O LYS A 11 -1.636 6.365 5.627 1.00 0.00 O ATOM 143 CB LYS A 11 0.588 6.300 7.960 1.00 0.00 C ATOM 144 CG LYS A 11 -0.435 5.951 9.055 1.00 0.00 C ATOM 145 CD LYS A 11 -0.027 6.432 10.457 1.00 0.00 C ATOM 146 CE LYS A 11 -0.934 5.906 11.580 1.00 0.00 C ATOM 147 NZ LYS A 11 -0.875 4.427 11.678 1.00 0.00 N ATOM 0 H LYS A 11 1.622 5.267 5.075 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.287 4.661 7.032 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.596 6.096 8.322 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.539 7.366 7.739 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.397 6.392 8.795 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.575 4.870 9.078 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.998 6.120 10.654 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.037 7.522 10.475 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -0.632 6.347 12.530 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.962 6.219 11.396 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.300 4.121 12.577 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.401 4.005 10.886 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 0.117 4.116 11.640 1.00 0.00 H new ATOM 161 N GLU A 12 0.356 6.897 4.642 1.00 0.00 N ATOM 162 CA GLU A 12 -0.041 7.601 3.430 1.00 0.00 C ATOM 163 C GLU A 12 -0.918 6.833 2.444 1.00 0.00 C ATOM 164 O GLU A 12 -1.888 7.366 1.908 1.00 0.00 O ATOM 165 CB GLU A 12 1.272 8.017 2.704 1.00 0.00 C ATOM 166 CG GLU A 12 1.193 9.244 1.778 1.00 0.00 C ATOM 167 CD GLU A 12 0.771 8.867 0.358 1.00 0.00 C ATOM 168 OE1 GLU A 12 1.531 8.106 -0.299 1.00 0.00 O ATOM 169 OE2 GLU A 12 -0.310 9.335 -0.091 1.00 0.00 O ATOM 0 H GLU A 12 1.372 6.886 4.726 1.00 0.00 H new ATOM 0 HA GLU A 12 -0.667 8.432 3.754 1.00 0.00 H new ATOM 0 HB2 GLU A 12 2.032 8.211 3.461 1.00 0.00 H new ATOM 0 HB3 GLU A 12 1.618 7.168 2.115 1.00 0.00 H new ATOM 0 HG2 GLU A 12 0.483 9.962 2.188 1.00 0.00 H new ATOM 0 HG3 GLU A 12 2.164 9.738 1.748 1.00 0.00 H new HETATM 176 N ABA A 13 -0.540 5.554 2.183 1.00 0.00 N HETATM 177 CA ABA A 13 -1.051 4.701 1.123 1.00 0.00 C HETATM 178 C ABA A 13 -1.962 3.604 1.642 1.00 0.00 C HETATM 179 O ABA A 13 -2.032 2.511 1.082 1.00 0.00 O HETATM 180 CB ABA A 13 0.136 4.124 0.318 1.00 0.00 C HETATM 181 CG ABA A 13 1.130 3.269 1.117 1.00 0.00 C HETATM 0 HG3 ABA A 13 0.610 2.414 1.548 1.00 0.00 H new HETATM 0 HG2 ABA A 13 1.566 3.869 1.916 1.00 0.00 H new HETATM 0 HG1 ABA A 13 1.921 2.916 0.455 1.00 0.00 H new HETATM 0 HB3 ABA A 13 0.680 4.952 -0.136 1.00 0.00 H new HETATM 0 HB2 ABA A 13 -0.262 3.519 -0.497 1.00 0.00 H new HETATM 0 HA ABA A 13 -1.671 5.310 0.465 1.00 0.00 H new ATOM 189 N TRP A 14 -2.701 3.899 2.747 1.00 0.00 N ATOM 190 CA TRP A 14 -3.647 3.028 3.435 1.00 0.00 C ATOM 191 C TRP A 14 -5.068 3.147 2.902 1.00 0.00 C ATOM 192 O TRP A 14 -5.873 2.244 3.118 1.00 0.00 O ATOM 193 CB TRP A 14 -3.616 3.259 4.979 1.00 0.00 C ATOM 194 CG TRP A 14 -2.375 2.683 5.647 1.00 0.00 C ATOM 195 CD1 TRP A 14 -1.086 2.660 5.191 1.00 0.00 C ATOM 196 CD2 TRP A 14 -2.397 1.850 6.822 1.00 0.00 C ATOM 197 NE1 TRP A 14 -0.319 1.830 5.963 1.00 0.00 N ATOM 198 CE2 TRP A 14 -1.105 1.294 6.951 1.00 0.00 C ATOM 199 CE3 TRP A 14 -3.415 1.512 7.712 1.00 0.00 C ATOM 200 CZ2 TRP A 14 -0.825 0.350 7.927 1.00 0.00 C ATOM 201 CZ3 TRP A 14 -3.138 0.538 8.683 1.00 0.00 C ATOM 202 CH2 TRP A 14 -1.870 -0.055 8.766 1.00 0.00 C ATOM 0 H TRP A 14 -2.635 4.813 3.195 1.00 0.00 H new ATOM 0 HA TRP A 14 -3.319 2.009 3.228 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -3.666 4.329 5.181 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -4.503 2.809 5.425 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -0.724 3.219 4.341 1.00 0.00 H new ATOM 0 HE1 TRP A 14 0.674 1.641 5.826 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -4.385 1.984 7.656 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 0.168 -0.060 8.037 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -3.912 0.241 9.376 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -1.697 -0.838 9.490 1.00 0.00 H new ATOM 213 N SER A 15 -5.399 4.256 2.167 1.00 0.00 N ATOM 214 CA SER A 15 -6.637 4.477 1.429 1.00 0.00 C ATOM 215 C SER A 15 -6.527 3.971 -0.007 1.00 0.00 C ATOM 216 O SER A 15 -7.475 4.072 -0.784 1.00 0.00 O ATOM 217 CB SER A 15 -7.083 5.971 1.472 1.00 0.00 C ATOM 218 OG SER A 15 -6.067 6.873 1.035 1.00 0.00 O ATOM 0 H SER A 15 -4.760 5.047 2.085 1.00 0.00 H new ATOM 0 HA SER A 15 -7.414 3.896 1.927 1.00 0.00 H new ATOM 0 HB2 SER A 15 -7.966 6.098 0.846 1.00 0.00 H new ATOM 0 HB3 SER A 15 -7.374 6.228 2.491 1.00 0.00 H new ATOM 0 HG SER A 15 -6.403 7.792 1.082 1.00 0.00 H new ATOM 224 N VAL A 16 -5.337 3.401 -0.365 1.00 0.00 N ATOM 225 CA VAL A 16 -4.982 2.865 -1.671 1.00 0.00 C ATOM 226 C VAL A 16 -5.244 1.368 -1.677 1.00 0.00 C ATOM 227 O VAL A 16 -5.736 0.837 -2.670 1.00 0.00 O ATOM 228 CB VAL A 16 -3.531 3.184 -2.048 1.00 0.00 C ATOM 229 CG1 VAL A 16 -3.167 2.668 -3.460 1.00 0.00 C ATOM 230 CG2 VAL A 16 -3.337 4.716 -1.977 1.00 0.00 C ATOM 0 H VAL A 16 -4.573 3.309 0.304 1.00 0.00 H new ATOM 0 HA VAL A 16 -5.603 3.343 -2.429 1.00 0.00 H new ATOM 0 HB VAL A 16 -2.869 2.676 -1.346 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -2.129 2.918 -3.682 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -3.296 1.586 -3.496 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -3.819 3.136 -4.198 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -2.310 4.965 -2.242 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -4.020 5.202 -2.674 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -3.545 5.063 -0.965 1.00 0.00 H new ATOM 240 N CYS A 17 -4.961 0.659 -0.544 1.00 0.00 N ATOM 241 CA CYS A 17 -5.303 -0.747 -0.298 1.00 0.00 C ATOM 242 C CYS A 17 -6.753 -0.977 0.121 1.00 0.00 C ATOM 243 O CYS A 17 -7.208 -2.119 0.157 1.00 0.00 O ATOM 244 CB CYS A 17 -4.377 -1.358 0.796 1.00 0.00 C ATOM 245 SG CYS A 17 -2.828 -1.995 0.097 1.00 0.00 S ATOM 0 H CYS A 17 -4.469 1.082 0.244 1.00 0.00 H new ATOM 0 HA CYS A 17 -5.158 -1.240 -1.259 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.152 -0.599 1.545 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.903 -2.164 1.307 1.00 0.00 H new ATOM 250 N GLN A 18 -7.510 0.107 0.450 1.00 0.00 N ATOM 251 CA GLN A 18 -8.873 0.099 0.932 1.00 0.00 C ATOM 252 C GLN A 18 -9.876 0.159 -0.195 1.00 0.00 C ATOM 253 O GLN A 18 -10.812 -0.637 -0.250 1.00 0.00 O ATOM 254 CB GLN A 18 -9.062 1.297 1.891 1.00 0.00 C ATOM 255 CG GLN A 18 -10.295 1.198 2.797 1.00 0.00 C ATOM 256 CD GLN A 18 -11.559 1.781 2.150 1.00 0.00 C ATOM 257 OE1 GLN A 18 -11.554 2.923 1.675 1.00 0.00 O ATOM 258 NE2 GLN A 18 -12.663 0.972 2.145 1.00 0.00 N ATOM 0 H GLN A 18 -7.139 1.054 0.372 1.00 0.00 H new ATOM 0 HA GLN A 18 -9.052 -0.839 1.458 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -8.174 1.389 2.516 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -9.133 2.211 1.301 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -10.471 0.152 3.050 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -10.096 1.722 3.732 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -12.612 0.038 2.551 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -13.536 1.304 1.736 1.00 0.00 H new ATOM 267 N ARG A 19 -9.680 1.137 -1.120 1.00 0.00 N ATOM 268 CA ARG A 19 -10.528 1.429 -2.270 1.00 0.00 C ATOM 269 C ARG A 19 -10.286 0.518 -3.465 1.00 0.00 C ATOM 270 O ARG A 19 -11.137 0.418 -4.348 1.00 0.00 O ATOM 271 CB ARG A 19 -10.406 2.898 -2.737 1.00 0.00 C ATOM 272 CG ARG A 19 -10.941 3.891 -1.692 1.00 0.00 C ATOM 273 CD ARG A 19 -11.263 5.257 -2.321 1.00 0.00 C ATOM 274 NE ARG A 19 -10.373 6.336 -1.761 1.00 0.00 N ATOM 275 CZ ARG A 19 -10.716 7.134 -0.702 1.00 0.00 C ATOM 276 NH1 ARG A 19 -11.885 6.944 -0.025 1.00 0.00 N ATOM 277 NH2 ARG A 19 -9.876 8.144 -0.327 1.00 0.00 N ATOM 0 H ARG A 19 -8.879 1.767 -1.065 1.00 0.00 H new ATOM 0 HA ARG A 19 -11.537 1.243 -1.902 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -9.361 3.124 -2.947 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -10.954 3.026 -3.670 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -11.839 3.483 -1.228 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -10.203 4.019 -0.900 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -11.136 5.202 -3.402 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -12.307 5.509 -2.135 1.00 0.00 H new ATOM 0 HE ARG A 19 -9.462 6.481 -2.196 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -12.521 6.197 -0.305 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -12.123 7.549 0.761 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -9.004 8.297 -0.834 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -10.121 8.745 0.460 1.00 0.00 H new ATOM 291 N LEU A 20 -9.110 -0.170 -3.511 1.00 0.00 N ATOM 292 CA LEU A 20 -8.704 -1.105 -4.542 1.00 0.00 C ATOM 293 C LEU A 20 -9.146 -2.514 -4.195 1.00 0.00 C ATOM 294 O LEU A 20 -9.634 -3.245 -5.055 1.00 0.00 O ATOM 295 CB LEU A 20 -7.170 -1.037 -4.748 1.00 0.00 C ATOM 296 CG LEU A 20 -6.581 -1.935 -5.859 1.00 0.00 C ATOM 297 CD1 LEU A 20 -7.175 -1.671 -7.254 1.00 0.00 C ATOM 298 CD2 LEU A 20 -5.050 -1.815 -5.886 1.00 0.00 C ATOM 0 H LEU A 20 -8.402 -0.066 -2.784 1.00 0.00 H new ATOM 0 HA LEU A 20 -9.189 -0.827 -5.477 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -6.901 -0.004 -4.967 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -6.688 -1.299 -3.806 1.00 0.00 H new ATOM 0 HG LEU A 20 -6.864 -2.957 -5.607 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -6.711 -2.340 -7.979 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -8.250 -1.849 -7.231 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -6.985 -0.637 -7.541 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -4.649 -2.453 -6.673 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -4.770 -0.780 -6.080 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -4.644 -2.127 -4.924 1.00 0.00 H new ATOM 310 N HIS A 21 -8.972 -2.917 -2.905 1.00 0.00 N ATOM 311 CA HIS A 21 -9.315 -4.223 -2.390 1.00 0.00 C ATOM 312 C HIS A 21 -10.342 -3.982 -1.312 1.00 0.00 C ATOM 313 O HIS A 21 -11.439 -3.506 -1.603 1.00 0.00 O ATOM 314 CB HIS A 21 -8.061 -4.981 -1.882 1.00 0.00 C ATOM 315 CG HIS A 21 -7.076 -5.214 -2.994 1.00 0.00 C ATOM 316 ND1 HIS A 21 -7.237 -6.169 -3.975 1.00 0.00 N ATOM 317 CD2 HIS A 21 -5.936 -4.541 -3.316 1.00 0.00 C ATOM 318 CE1 HIS A 21 -6.193 -6.031 -4.830 1.00 0.00 C ATOM 319 NE2 HIS A 21 -5.378 -5.058 -4.471 1.00 0.00 N ATOM 0 H HIS A 21 -8.575 -2.304 -2.193 1.00 0.00 H new ATOM 0 HA HIS A 21 -9.727 -4.871 -3.164 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -7.585 -4.409 -1.086 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -8.360 -5.937 -1.452 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -5.525 -3.719 -2.749 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -6.046 -6.647 -5.705 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -4.525 -4.754 -4.941 1.00 0.00 H new ATOM 327 N ASN A 22 -9.992 -4.310 -0.047 1.00 0.00 N ATOM 328 CA ASN A 22 -10.873 -4.234 1.103 1.00 0.00 C ATOM 329 C ASN A 22 -10.067 -4.618 2.323 1.00 0.00 C ATOM 330 O ASN A 22 -10.404 -5.570 3.027 1.00 0.00 O ATOM 331 CB ASN A 22 -12.211 -5.063 1.002 1.00 0.00 C ATOM 332 CG ASN A 22 -12.076 -6.534 0.536 1.00 0.00 C ATOM 333 OD1 ASN A 22 -10.987 -7.105 0.415 1.00 0.00 O ATOM 334 ND2 ASN A 22 -13.265 -7.157 0.267 1.00 0.00 N ATOM 0 H ASN A 22 -9.058 -4.643 0.191 1.00 0.00 H new ATOM 0 HA ASN A 22 -11.234 -3.207 1.164 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -12.691 -5.057 1.981 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -12.882 -4.547 0.315 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -13.273 -8.128 -0.046 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -14.143 -6.650 0.379 1.00 0.00 H new ATOM 341 N THR A 23 -8.967 -3.871 2.601 1.00 0.00 N ATOM 342 CA THR A 23 -8.121 -4.099 3.758 1.00 0.00 C ATOM 343 C THR A 23 -7.655 -2.729 4.196 1.00 0.00 C ATOM 344 O THR A 23 -7.974 -1.716 3.576 1.00 0.00 O ATOM 345 CB THR A 23 -6.999 -5.124 3.490 1.00 0.00 C ATOM 346 OG1 THR A 23 -6.484 -5.700 4.683 1.00 0.00 O ATOM 347 CG2 THR A 23 -5.826 -4.579 2.654 1.00 0.00 C ATOM 0 H THR A 23 -8.658 -3.096 2.015 1.00 0.00 H new ATOM 0 HA THR A 23 -8.663 -4.577 4.574 1.00 0.00 H new ATOM 0 HB THR A 23 -7.497 -5.893 2.900 1.00 0.00 H new ATOM 0 HG1 THR A 23 -5.779 -6.342 4.458 1.00 0.00 H new ATOM 0 HG21 THR A 23 -5.083 -5.364 2.514 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.194 -4.249 1.682 1.00 0.00 H new ATOM 0 HG23 THR A 23 -5.369 -3.737 3.174 1.00 0.00 H new ATOM 355 N SER A 24 -6.862 -2.686 5.293 1.00 0.00 N ATOM 356 CA SER A 24 -6.238 -1.493 5.832 1.00 0.00 C ATOM 357 C SER A 24 -4.748 -1.721 5.865 1.00 0.00 C ATOM 358 O SER A 24 -3.976 -0.778 6.002 1.00 0.00 O ATOM 359 CB SER A 24 -6.739 -1.143 7.258 1.00 0.00 C ATOM 360 OG SER A 24 -8.131 -0.856 7.238 1.00 0.00 O ATOM 0 H SER A 24 -6.642 -3.522 5.834 1.00 0.00 H new ATOM 0 HA SER A 24 -6.502 -0.651 5.192 1.00 0.00 H new ATOM 0 HB2 SER A 24 -6.543 -1.975 7.934 1.00 0.00 H new ATOM 0 HB3 SER A 24 -6.190 -0.284 7.643 1.00 0.00 H new ATOM 0 HG SER A 24 -8.433 -0.639 8.145 1.00 0.00 H new ATOM 366 N ARG A 25 -4.297 -3.002 5.722 1.00 0.00 N ATOM 367 CA ARG A 25 -2.942 -3.470 5.941 1.00 0.00 C ATOM 368 C ARG A 25 -2.254 -3.463 4.599 1.00 0.00 C ATOM 369 O ARG A 25 -2.567 -4.245 3.704 1.00 0.00 O ATOM 370 CB ARG A 25 -2.901 -4.907 6.536 1.00 0.00 C ATOM 371 CG ARG A 25 -3.216 -5.014 8.045 1.00 0.00 C ATOM 372 CD ARG A 25 -4.610 -4.560 8.517 1.00 0.00 C ATOM 373 NE ARG A 25 -5.677 -5.260 7.705 1.00 0.00 N ATOM 374 CZ ARG A 25 -6.817 -5.800 8.247 1.00 0.00 C ATOM 375 NH1 ARG A 25 -7.057 -5.744 9.588 1.00 0.00 N ATOM 376 NH2 ARG A 25 -7.729 -6.406 7.431 1.00 0.00 N ATOM 0 H ARG A 25 -4.921 -3.756 5.435 1.00 0.00 H new ATOM 0 HA ARG A 25 -2.448 -2.818 6.661 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -3.612 -5.527 5.990 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -1.910 -5.326 6.359 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -3.083 -6.054 8.343 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -2.472 -4.430 8.586 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -4.738 -4.787 9.575 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -4.707 -3.480 8.409 1.00 0.00 H new ATOM 0 HE ARG A 25 -5.542 -5.335 6.697 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -6.383 -5.295 10.208 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -7.910 -6.151 9.971 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -7.561 -6.455 6.426 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -8.578 -6.809 7.826 1.00 0.00 H new ATOM 390 N GLY A 26 -1.311 -2.511 4.454 1.00 0.00 N ATOM 391 CA GLY A 26 -0.668 -2.243 3.194 1.00 0.00 C ATOM 392 C GLY A 26 0.261 -1.105 3.416 1.00 0.00 C ATOM 393 O GLY A 26 -0.168 0.017 3.668 1.00 0.00 O ATOM 0 H GLY A 26 -0.988 -1.918 5.218 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -0.126 -3.121 2.843 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -1.405 -1.996 2.429 1.00 0.00 H new ATOM 397 N LYS A 27 1.585 -1.391 3.321 1.00 0.00 N ATOM 398 CA LYS A 27 2.692 -0.524 3.669 1.00 0.00 C ATOM 399 C LYS A 27 3.397 -0.227 2.370 1.00 0.00 C ATOM 400 O LYS A 27 2.763 -0.150 1.318 1.00 0.00 O ATOM 401 CB LYS A 27 3.672 -1.184 4.687 1.00 0.00 C ATOM 402 CG LYS A 27 2.970 -1.813 5.904 1.00 0.00 C ATOM 403 CD LYS A 27 3.909 -2.487 6.926 1.00 0.00 C ATOM 404 CE LYS A 27 4.664 -1.539 7.875 1.00 0.00 C ATOM 405 NZ LYS A 27 5.809 -0.859 7.219 1.00 0.00 N ATOM 0 H LYS A 27 1.906 -2.295 2.975 1.00 0.00 H new ATOM 0 HA LYS A 27 2.329 0.379 4.161 1.00 0.00 H new ATOM 0 HB2 LYS A 27 4.250 -1.953 4.175 1.00 0.00 H new ATOM 0 HB3 LYS A 27 4.380 -0.432 5.036 1.00 0.00 H new ATOM 0 HG2 LYS A 27 2.399 -1.038 6.415 1.00 0.00 H new ATOM 0 HG3 LYS A 27 2.254 -2.554 5.548 1.00 0.00 H new ATOM 0 HD2 LYS A 27 3.321 -3.180 7.528 1.00 0.00 H new ATOM 0 HD3 LYS A 27 4.641 -3.082 6.380 1.00 0.00 H new ATOM 0 HE2 LYS A 27 3.972 -0.788 8.257 1.00 0.00 H new ATOM 0 HE3 LYS A 27 5.027 -2.105 8.733 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 6.667 -0.993 7.791 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 5.957 -1.264 6.273 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 5.606 0.157 7.133 1.00 0.00 H new ATOM 419 N CYS A 28 4.742 -0.062 2.418 1.00 0.00 N ATOM 420 CA CYS A 28 5.545 0.139 1.239 1.00 0.00 C ATOM 421 C CYS A 28 6.946 -0.309 1.504 1.00 0.00 C ATOM 422 O CYS A 28 7.299 -0.684 2.621 1.00 0.00 O ATOM 423 CB CYS A 28 5.475 1.601 0.728 1.00 0.00 C ATOM 424 SG CYS A 28 5.753 2.969 1.883 1.00 0.00 S ATOM 0 H CYS A 28 5.277 -0.068 3.286 1.00 0.00 H new ATOM 0 HA CYS A 28 5.139 -0.471 0.432 1.00 0.00 H new ATOM 0 HB2 CYS A 28 6.204 1.700 -0.076 1.00 0.00 H new ATOM 0 HB3 CYS A 28 4.490 1.744 0.284 1.00 0.00 H new ATOM 429 N MET A 29 7.789 -0.240 0.433 1.00 0.00 N ATOM 430 CA MET A 29 9.212 -0.494 0.436 1.00 0.00 C ATOM 431 C MET A 29 9.921 0.843 0.545 1.00 0.00 C ATOM 432 O MET A 29 9.655 1.607 1.472 1.00 0.00 O ATOM 433 CB MET A 29 9.622 -1.352 -0.791 1.00 0.00 C ATOM 434 CG MET A 29 10.884 -2.201 -0.544 1.00 0.00 C ATOM 435 SD MET A 29 11.468 -3.135 -1.994 1.00 0.00 S ATOM 436 CE MET A 29 10.117 -4.348 -2.068 1.00 0.00 C ATOM 0 H MET A 29 7.448 0.011 -0.495 1.00 0.00 H new ATOM 0 HA MET A 29 9.513 -1.094 1.294 1.00 0.00 H new ATOM 0 HB2 MET A 29 8.796 -2.011 -1.058 1.00 0.00 H new ATOM 0 HB3 MET A 29 9.795 -0.696 -1.644 1.00 0.00 H new ATOM 0 HG2 MET A 29 11.686 -1.545 -0.204 1.00 0.00 H new ATOM 0 HG3 MET A 29 10.681 -2.902 0.265 1.00 0.00 H new ATOM 0 HE1 MET A 29 10.385 -5.149 -2.757 1.00 0.00 H new ATOM 0 HE2 MET A 29 9.947 -4.764 -1.075 1.00 0.00 H new ATOM 0 HE3 MET A 29 9.208 -3.859 -2.417 1.00 0.00 H new ATOM 446 N ASN A 30 10.829 1.171 -0.410 1.00 0.00 N ATOM 447 CA ASN A 30 11.538 2.441 -0.494 1.00 0.00 C ATOM 448 C ASN A 30 10.759 3.524 -1.226 1.00 0.00 C ATOM 449 O ASN A 30 10.786 4.686 -0.818 1.00 0.00 O ATOM 450 CB ASN A 30 12.996 2.287 -1.038 1.00 0.00 C ATOM 451 CG ASN A 30 13.100 1.433 -2.318 1.00 0.00 C ATOM 452 OD1 ASN A 30 12.871 1.922 -3.431 1.00 0.00 O ATOM 453 ND2 ASN A 30 13.473 0.127 -2.141 1.00 0.00 N ATOM 0 H ASN A 30 11.084 0.527 -1.159 1.00 0.00 H new ATOM 0 HA ASN A 30 11.626 2.786 0.536 1.00 0.00 H new ATOM 0 HB2 ASN A 30 13.404 3.277 -1.240 1.00 0.00 H new ATOM 0 HB3 ASN A 30 13.617 1.838 -0.263 1.00 0.00 H new ATOM 0 HD21 ASN A 30 13.573 -0.489 -2.948 1.00 0.00 H new ATOM 0 HD22 ASN A 30 13.651 -0.230 -1.202 1.00 0.00 H new ATOM 460 N LYS A 31 10.082 3.162 -2.344 1.00 0.00 N ATOM 461 CA LYS A 31 9.567 4.107 -3.321 1.00 0.00 C ATOM 462 C LYS A 31 8.260 3.693 -3.948 1.00 0.00 C ATOM 463 O LYS A 31 7.799 4.405 -4.837 1.00 0.00 O ATOM 464 CB LYS A 31 10.574 4.339 -4.485 1.00 0.00 C ATOM 465 CG LYS A 31 11.765 5.239 -4.123 1.00 0.00 C ATOM 466 CD LYS A 31 11.382 6.701 -3.838 1.00 0.00 C ATOM 467 CE LYS A 31 12.605 7.603 -3.620 1.00 0.00 C ATOM 468 NZ LYS A 31 12.196 8.993 -3.312 1.00 0.00 N ATOM 0 H LYS A 31 9.885 2.189 -2.580 1.00 0.00 H new ATOM 0 HA LYS A 31 9.409 5.018 -2.744 1.00 0.00 H new ATOM 0 HB2 LYS A 31 10.952 3.373 -4.820 1.00 0.00 H new ATOM 0 HB3 LYS A 31 10.042 4.782 -5.327 1.00 0.00 H new ATOM 0 HG2 LYS A 31 12.264 4.828 -3.246 1.00 0.00 H new ATOM 0 HG3 LYS A 31 12.486 5.216 -4.940 1.00 0.00 H new ATOM 0 HD2 LYS A 31 10.795 7.087 -4.671 1.00 0.00 H new ATOM 0 HD3 LYS A 31 10.745 6.740 -2.954 1.00 0.00 H new ATOM 0 HE2 LYS A 31 13.210 7.209 -2.803 1.00 0.00 H new ATOM 0 HE3 LYS A 31 13.231 7.594 -4.513 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 13.042 9.580 -3.169 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 11.639 9.374 -4.103 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 11.619 9.001 -2.447 1.00 0.00 H new ATOM 482 N LYS A 32 7.602 2.573 -3.547 1.00 0.00 N ATOM 483 CA LYS A 32 6.340 2.213 -4.158 1.00 0.00 C ATOM 484 C LYS A 32 5.458 1.592 -3.134 1.00 0.00 C ATOM 485 O LYS A 32 5.939 0.912 -2.233 1.00 0.00 O ATOM 486 CB LYS A 32 6.461 1.299 -5.396 1.00 0.00 C ATOM 487 CG LYS A 32 6.708 -0.197 -5.140 1.00 0.00 C ATOM 488 CD LYS A 32 6.925 -0.957 -6.448 1.00 0.00 C ATOM 489 CE LYS A 32 6.611 -2.458 -6.354 1.00 0.00 C ATOM 490 NZ LYS A 32 7.413 -3.123 -5.300 1.00 0.00 N ATOM 0 H LYS A 32 7.930 1.934 -2.823 1.00 0.00 H new ATOM 0 HA LYS A 32 5.905 3.139 -4.534 1.00 0.00 H new ATOM 0 HB2 LYS A 32 5.545 1.396 -5.979 1.00 0.00 H new ATOM 0 HB3 LYS A 32 7.275 1.675 -6.016 1.00 0.00 H new ATOM 0 HG2 LYS A 32 7.580 -0.319 -4.497 1.00 0.00 H new ATOM 0 HG3 LYS A 32 5.857 -0.622 -4.607 1.00 0.00 H new ATOM 0 HD2 LYS A 32 6.300 -0.513 -7.223 1.00 0.00 H new ATOM 0 HD3 LYS A 32 7.961 -0.831 -6.763 1.00 0.00 H new ATOM 0 HE2 LYS A 32 5.550 -2.595 -6.144 1.00 0.00 H new ATOM 0 HE3 LYS A 32 6.810 -2.932 -7.315 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 7.236 -4.148 -5.324 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 8.424 -2.942 -5.467 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 7.143 -2.747 -4.369 1.00 0.00 H new HETATM 504 N ABA A 33 4.110 1.755 -3.308 1.00 0.00 N HETATM 505 CA ABA A 33 3.057 1.203 -2.479 1.00 0.00 C HETATM 506 C ABA A 33 2.871 -0.277 -2.774 1.00 0.00 C HETATM 507 O ABA A 33 2.930 -0.702 -3.927 1.00 0.00 O HETATM 508 CB ABA A 33 1.743 1.983 -2.719 1.00 0.00 C HETATM 509 CG ABA A 33 0.535 1.483 -1.916 1.00 0.00 C HETATM 0 HG3 ABA A 33 0.751 1.557 -0.850 1.00 0.00 H new HETATM 0 HG2 ABA A 33 0.332 0.444 -2.174 1.00 0.00 H new HETATM 0 HG1 ABA A 33 -0.337 2.093 -2.153 1.00 0.00 H new HETATM 0 HB3 ABA A 33 1.499 1.936 -3.780 1.00 0.00 H new HETATM 0 HB2 ABA A 33 1.912 3.032 -2.477 1.00 0.00 H new HETATM 0 HA ABA A 33 3.336 1.303 -1.430 1.00 0.00 H new ATOM 517 N ARG A 34 2.661 -1.085 -1.706 1.00 0.00 N ATOM 518 CA ARG A 34 2.406 -2.505 -1.781 1.00 0.00 C ATOM 519 C ARG A 34 1.134 -2.735 -1.007 1.00 0.00 C ATOM 520 O ARG A 34 0.459 -1.790 -0.598 1.00 0.00 O ATOM 521 CB ARG A 34 3.558 -3.367 -1.198 1.00 0.00 C ATOM 522 CG ARG A 34 4.926 -3.106 -1.857 1.00 0.00 C ATOM 523 CD ARG A 34 5.841 -4.342 -1.899 1.00 0.00 C ATOM 524 NE ARG A 34 5.887 -4.990 -0.537 1.00 0.00 N ATOM 525 CZ ARG A 34 6.256 -6.296 -0.348 1.00 0.00 C ATOM 526 NH1 ARG A 34 6.717 -7.049 -1.389 1.00 0.00 N ATOM 527 NH2 ARG A 34 6.149 -6.856 0.892 1.00 0.00 N ATOM 0 H ARG A 34 2.669 -0.734 -0.748 1.00 0.00 H new ATOM 0 HA ARG A 34 2.324 -2.810 -2.824 1.00 0.00 H new ATOM 0 HB2 ARG A 34 3.638 -3.174 -0.128 1.00 0.00 H new ATOM 0 HB3 ARG A 34 3.305 -4.421 -1.314 1.00 0.00 H new ATOM 0 HG2 ARG A 34 4.766 -2.749 -2.874 1.00 0.00 H new ATOM 0 HG3 ARG A 34 5.434 -2.308 -1.315 1.00 0.00 H new ATOM 0 HD2 ARG A 34 5.473 -5.053 -2.638 1.00 0.00 H new ATOM 0 HD3 ARG A 34 6.845 -4.052 -2.208 1.00 0.00 H new ATOM 0 HE ARG A 34 5.632 -4.432 0.278 1.00 0.00 H new ATOM 0 HH11 ARG A 34 6.790 -6.641 -2.321 1.00 0.00 H new ATOM 0 HH12 ARG A 34 6.989 -8.020 -1.235 1.00 0.00 H new ATOM 0 HH21 ARG A 34 5.796 -6.303 1.673 1.00 0.00 H new ATOM 0 HH22 ARG A 34 6.422 -7.828 1.038 1.00 0.00 H new ATOM 541 N CYS A 35 0.789 -4.026 -0.783 1.00 0.00 N ATOM 542 CA CYS A 35 -0.334 -4.444 0.010 1.00 0.00 C ATOM 543 C CYS A 35 0.151 -5.698 0.670 1.00 0.00 C ATOM 544 O CYS A 35 0.887 -6.494 0.088 1.00 0.00 O ATOM 545 CB CYS A 35 -1.651 -4.639 -0.786 1.00 0.00 C ATOM 546 SG CYS A 35 -3.112 -4.014 0.099 1.00 0.00 S ATOM 0 H CYS A 35 1.316 -4.808 -1.172 1.00 0.00 H new ATOM 0 HA CYS A 35 -0.627 -3.675 0.725 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.568 -4.129 -1.746 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.787 -5.699 -0.999 1.00 0.00 H new ATOM 551 N TYR A 36 -0.235 -5.848 1.948 1.00 0.00 N ATOM 552 CA TYR A 36 0.362 -6.754 2.913 1.00 0.00 C ATOM 553 C TYR A 36 -0.717 -7.655 3.466 1.00 0.00 C ATOM 554 O TYR A 36 -0.419 -8.675 4.084 1.00 0.00 O ATOM 555 CB TYR A 36 1.059 -5.940 4.043 1.00 0.00 C ATOM 556 CG TYR A 36 2.484 -5.569 3.703 1.00 0.00 C ATOM 557 CD1 TYR A 36 2.764 -4.499 2.835 1.00 0.00 C ATOM 558 CD2 TYR A 36 3.561 -6.224 4.328 1.00 0.00 C ATOM 559 CE1 TYR A 36 4.079 -4.076 2.616 1.00 0.00 C ATOM 560 CE2 TYR A 36 4.881 -5.803 4.110 1.00 0.00 C ATOM 561 CZ TYR A 36 5.141 -4.719 3.262 1.00 0.00 C ATOM 562 OH TYR A 36 6.462 -4.259 3.066 1.00 0.00 O ATOM 0 H TYR A 36 -1.007 -5.312 2.343 1.00 0.00 H new ATOM 0 HA TYR A 36 1.122 -7.371 2.434 1.00 0.00 H new ATOM 0 HB2 TYR A 36 0.488 -5.032 4.236 1.00 0.00 H new ATOM 0 HB3 TYR A 36 1.050 -6.524 4.964 1.00 0.00 H new ATOM 0 HD1 TYR A 36 1.952 -3.997 2.330 1.00 0.00 H new ATOM 0 HD2 TYR A 36 3.369 -7.061 4.983 1.00 0.00 H new ATOM 0 HE1 TYR A 36 4.275 -3.251 1.947 1.00 0.00 H new ATOM 0 HE2 TYR A 36 5.698 -6.315 4.597 1.00 0.00 H new ATOM 0 HH TYR A 36 7.082 -4.812 3.586 1.00 0.00 H new ATOM 572 N SER A 37 -1.993 -7.271 3.220 1.00 0.00 N ATOM 573 CA SER A 37 -3.246 -7.952 3.515 1.00 0.00 C ATOM 574 C SER A 37 -3.575 -8.200 5.005 1.00 0.00 C ATOM 575 O SER A 37 -4.779 -8.442 5.289 1.00 0.00 O ATOM 576 CB SER A 37 -3.518 -9.229 2.668 1.00 0.00 C ATOM 577 OG SER A 37 -2.693 -10.330 3.031 1.00 0.00 O ATOM 578 OXT SER A 37 -2.659 -8.175 5.867 1.00 0.00 O ATOM 0 H SER A 37 -2.172 -6.378 2.760 1.00 0.00 H new ATOM 0 HA SER A 37 -3.951 -7.186 3.191 1.00 0.00 H new ATOM 0 HB2 SER A 37 -4.564 -9.515 2.780 1.00 0.00 H new ATOM 0 HB3 SER A 37 -3.361 -8.998 1.614 1.00 0.00 H new ATOM 0 HG SER A 37 -1.906 -10.003 3.515 1.00 0.00 H new TER 584 SER A 37