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 23 THR OG1 : rot -121:sc= 0.474 USER MOD Set 1.2: A 37 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 1 PCA N :NH3+ 180:sc= -0.0187 (180deg=-0.0187) USER MOD Set 2.2: A 21 HIS : no HD1:sc= 0 X(o=-0.019,f=-0.023) USER MOD Single : A 3 THR OG1 : rot -80:sc= -0.0554 USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0) 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=-0.00611 USER MOD Single : A 10 SER OG : rot 51:sc= 0.00439 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) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=-0.0031) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 170:sc=-0.00614 (180deg=-0.112) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -0.27 K(o=-0.27,f=-2.1!) USER MOD Single : A 31 LYS NZ :NH3+ -149:sc= -0.0295 (180deg=-1.18) USER MOD Single : A 32 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0213) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -3.412 -7.866 -6.615 1.00 0.00 N HETATM 2 CA PCA A 1 -2.985 -8.207 -5.289 1.00 0.00 C HETATM 3 CB PCA A 1 -2.281 -9.573 -5.459 1.00 0.00 C HETATM 4 CG PCA A 1 -2.885 -10.170 -6.743 1.00 0.00 C HETATM 5 CD PCA A 1 -3.362 -8.934 -7.445 1.00 0.00 C HETATM 6 OE PCA A 1 -3.669 -8.908 -8.635 1.00 0.00 O HETATM 7 C PCA A 1 -2.095 -7.144 -4.696 1.00 0.00 C HETATM 8 O PCA A 1 -2.105 -6.925 -3.487 1.00 0.00 O HETATM 0 H2 PCA A 1 -4.022 -8.621 -6.988 1.00 0.00 H new HETATM 0 HA PCA A 1 -3.811 -8.272 -4.581 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -1.201 -9.453 -5.548 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -2.460 -10.220 -4.600 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -2.146 -10.717 -7.329 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -3.699 -10.863 -6.531 1.00 0.00 H new ATOM 15 N PHE A 2 -1.295 -6.467 -5.564 1.00 0.00 N ATOM 16 CA PHE A 2 -0.341 -5.432 -5.226 1.00 0.00 C ATOM 17 C PHE A 2 -0.720 -4.223 -6.049 1.00 0.00 C ATOM 18 O PHE A 2 -1.471 -4.332 -7.017 1.00 0.00 O ATOM 19 CB PHE A 2 1.119 -5.857 -5.563 1.00 0.00 C ATOM 20 CG PHE A 2 1.461 -7.152 -4.871 1.00 0.00 C ATOM 21 CD1 PHE A 2 1.520 -7.228 -3.467 1.00 0.00 C ATOM 22 CD2 PHE A 2 1.685 -8.317 -5.624 1.00 0.00 C ATOM 23 CE1 PHE A 2 1.780 -8.449 -2.831 1.00 0.00 C ATOM 24 CE2 PHE A 2 1.949 -9.537 -4.992 1.00 0.00 C ATOM 25 CZ PHE A 2 1.994 -9.605 -3.595 1.00 0.00 C ATOM 0 H PHE A 2 -1.317 -6.656 -6.566 1.00 0.00 H new ATOM 0 HA PHE A 2 -0.371 -5.230 -4.155 1.00 0.00 H new ATOM 0 HB2 PHE A 2 1.232 -5.972 -6.641 1.00 0.00 H new ATOM 0 HB3 PHE A 2 1.813 -5.076 -5.252 1.00 0.00 H new ATOM 0 HD1 PHE A 2 1.364 -6.338 -2.875 1.00 0.00 H new ATOM 0 HD2 PHE A 2 1.653 -8.270 -6.703 1.00 0.00 H new ATOM 0 HE1 PHE A 2 1.816 -8.500 -1.753 1.00 0.00 H new ATOM 0 HE2 PHE A 2 2.118 -10.426 -5.582 1.00 0.00 H new ATOM 0 HZ PHE A 2 2.193 -10.547 -3.106 1.00 0.00 H new ATOM 35 N THR A 3 -0.178 -3.029 -5.679 1.00 0.00 N ATOM 36 CA THR A 3 -0.384 -1.754 -6.350 1.00 0.00 C ATOM 37 C THR A 3 0.900 -1.394 -7.102 1.00 0.00 C ATOM 38 O THR A 3 1.838 -2.189 -7.167 1.00 0.00 O ATOM 39 CB THR A 3 -0.798 -0.653 -5.365 1.00 0.00 C ATOM 40 OG1 THR A 3 0.169 -0.458 -4.352 1.00 0.00 O ATOM 41 CG2 THR A 3 -2.122 -0.983 -4.652 1.00 0.00 C ATOM 0 H THR A 3 0.437 -2.947 -4.869 1.00 0.00 H new ATOM 0 HA THR A 3 -1.207 -1.843 -7.059 1.00 0.00 H new ATOM 0 HB THR A 3 -0.904 0.245 -5.973 1.00 0.00 H new ATOM 0 HG1 THR A 3 0.065 -1.148 -3.663 1.00 0.00 H new ATOM 0 HG21 THR A 3 -2.376 -0.176 -3.965 1.00 0.00 H new ATOM 0 HG22 THR A 3 -2.916 -1.093 -5.391 1.00 0.00 H new ATOM 0 HG23 THR A 3 -2.013 -1.914 -4.095 1.00 0.00 H new ATOM 49 N ASN A 4 0.959 -0.156 -7.664 1.00 0.00 N ATOM 50 CA ASN A 4 2.106 0.381 -8.357 1.00 0.00 C ATOM 51 C ASN A 4 2.008 1.891 -8.277 1.00 0.00 C ATOM 52 O ASN A 4 2.110 2.591 -9.283 1.00 0.00 O ATOM 53 CB ASN A 4 2.240 -0.144 -9.828 1.00 0.00 C ATOM 54 CG ASN A 4 0.904 -0.241 -10.598 1.00 0.00 C ATOM 55 OD1 ASN A 4 0.249 -1.290 -10.577 1.00 0.00 O ATOM 56 ND2 ASN A 4 0.518 0.867 -11.299 1.00 0.00 N ATOM 0 H ASN A 4 0.174 0.495 -7.633 1.00 0.00 H new ATOM 0 HA ASN A 4 3.022 0.038 -7.877 1.00 0.00 H new ATOM 0 HB2 ASN A 4 2.913 0.515 -10.376 1.00 0.00 H new ATOM 0 HB3 ASN A 4 2.705 -1.129 -9.808 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -0.348 0.853 -11.838 1.00 0.00 H new ATOM 0 HD22 ASN A 4 1.095 1.708 -11.283 1.00 0.00 H new ATOM 63 N VAL A 5 1.836 2.429 -7.031 1.00 0.00 N ATOM 64 CA VAL A 5 1.782 3.855 -6.702 1.00 0.00 C ATOM 65 C VAL A 5 3.154 4.248 -6.171 1.00 0.00 C ATOM 66 O VAL A 5 4.102 3.479 -6.293 1.00 0.00 O ATOM 67 CB VAL A 5 0.648 4.186 -5.714 1.00 0.00 C ATOM 68 CG1 VAL A 5 0.144 5.634 -5.913 1.00 0.00 C ATOM 69 CG2 VAL A 5 -0.511 3.199 -5.947 1.00 0.00 C ATOM 0 H VAL A 5 1.728 1.839 -6.206 1.00 0.00 H new ATOM 0 HA VAL A 5 1.548 4.438 -7.593 1.00 0.00 H new ATOM 0 HB VAL A 5 1.026 4.097 -4.696 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -0.656 5.841 -5.203 1.00 0.00 H new ATOM 0 HG12 VAL A 5 0.965 6.331 -5.748 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -0.233 5.752 -6.929 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -1.323 3.421 -5.254 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -0.871 3.296 -6.971 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -0.160 2.180 -5.781 1.00 0.00 H new ATOM 79 N SER A 6 3.296 5.458 -5.573 1.00 0.00 N ATOM 80 CA SER A 6 4.492 5.932 -4.902 1.00 0.00 C ATOM 81 C SER A 6 4.197 6.075 -3.425 1.00 0.00 C ATOM 82 O SER A 6 3.172 6.630 -3.034 1.00 0.00 O ATOM 83 CB SER A 6 5.056 7.248 -5.506 1.00 0.00 C ATOM 84 OG SER A 6 4.044 8.222 -5.753 1.00 0.00 O ATOM 0 H SER A 6 2.540 6.143 -5.555 1.00 0.00 H new ATOM 0 HA SER A 6 5.280 5.194 -5.052 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.798 7.666 -4.825 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.572 7.022 -6.439 1.00 0.00 H new ATOM 0 HG SER A 6 4.452 9.029 -6.130 1.00 0.00 H new ATOM 90 N CYS A 7 5.129 5.559 -2.585 1.00 0.00 N ATOM 91 CA CYS A 7 5.021 5.619 -1.130 1.00 0.00 C ATOM 92 C CYS A 7 6.392 5.873 -0.555 1.00 0.00 C ATOM 93 O CYS A 7 7.412 5.462 -1.103 1.00 0.00 O ATOM 94 CB CYS A 7 4.340 4.362 -0.530 1.00 0.00 C ATOM 95 SG CYS A 7 4.278 4.175 1.300 1.00 0.00 S ATOM 0 H CYS A 7 5.974 5.091 -2.912 1.00 0.00 H new ATOM 0 HA CYS A 7 4.364 6.444 -0.854 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.315 4.334 -0.899 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.848 3.487 -0.934 1.00 0.00 H new ATOM 100 N THR A 8 6.401 6.553 0.622 1.00 0.00 N ATOM 101 CA THR A 8 7.554 6.819 1.463 1.00 0.00 C ATOM 102 C THR A 8 7.191 6.399 2.880 1.00 0.00 C ATOM 103 O THR A 8 7.962 5.699 3.537 1.00 0.00 O ATOM 104 CB THR A 8 8.065 8.267 1.404 1.00 0.00 C ATOM 105 OG1 THR A 8 7.017 9.229 1.525 1.00 0.00 O ATOM 106 CG2 THR A 8 8.804 8.487 0.065 1.00 0.00 C ATOM 0 H THR A 8 5.545 6.944 1.014 1.00 0.00 H new ATOM 0 HA THR A 8 8.396 6.238 1.086 1.00 0.00 H new ATOM 0 HB THR A 8 8.735 8.411 2.251 1.00 0.00 H new ATOM 0 HG1 THR A 8 7.395 10.132 1.483 1.00 0.00 H new ATOM 0 HG21 THR A 8 9.170 9.513 0.016 1.00 0.00 H new ATOM 0 HG22 THR A 8 9.646 7.798 -0.004 1.00 0.00 H new ATOM 0 HG23 THR A 8 8.119 8.306 -0.763 1.00 0.00 H new ATOM 114 N THR A 9 5.997 6.836 3.379 1.00 0.00 N ATOM 115 CA THR A 9 5.499 6.625 4.732 1.00 0.00 C ATOM 116 C THR A 9 4.378 5.603 4.711 1.00 0.00 C ATOM 117 O THR A 9 3.484 5.672 3.870 1.00 0.00 O ATOM 118 CB THR A 9 5.022 7.924 5.396 1.00 0.00 C ATOM 119 OG1 THR A 9 4.147 8.691 4.571 1.00 0.00 O ATOM 120 CG2 THR A 9 6.250 8.788 5.740 1.00 0.00 C ATOM 0 H THR A 9 5.341 7.367 2.806 1.00 0.00 H new ATOM 0 HA THR A 9 6.330 6.252 5.331 1.00 0.00 H new ATOM 0 HB THR A 9 4.463 7.639 6.287 1.00 0.00 H new ATOM 0 HG1 THR A 9 3.876 9.503 5.048 1.00 0.00 H new ATOM 0 HG21 THR A 9 5.922 9.714 6.213 1.00 0.00 H new ATOM 0 HG22 THR A 9 6.899 8.241 6.424 1.00 0.00 H new ATOM 0 HG23 THR A 9 6.798 9.021 4.827 1.00 0.00 H new ATOM 128 N SER A 10 4.394 4.653 5.692 1.00 0.00 N ATOM 129 CA SER A 10 3.445 3.561 5.868 1.00 0.00 C ATOM 130 C SER A 10 2.281 3.990 6.754 1.00 0.00 C ATOM 131 O SER A 10 2.159 3.585 7.908 1.00 0.00 O ATOM 132 CB SER A 10 4.144 2.273 6.399 1.00 0.00 C ATOM 133 OG SER A 10 4.948 2.505 7.553 1.00 0.00 O ATOM 0 H SER A 10 5.118 4.647 6.410 1.00 0.00 H new ATOM 0 HA SER A 10 3.035 3.311 4.890 1.00 0.00 H new ATOM 0 HB2 SER A 10 3.385 1.527 6.637 1.00 0.00 H new ATOM 0 HB3 SER A 10 4.767 1.853 5.609 1.00 0.00 H new ATOM 0 HG SER A 10 4.424 2.990 8.225 1.00 0.00 H new ATOM 139 N LYS A 11 1.409 4.848 6.170 1.00 0.00 N ATOM 140 CA LYS A 11 0.297 5.520 6.799 1.00 0.00 C ATOM 141 C LYS A 11 -0.458 6.240 5.704 1.00 0.00 C ATOM 142 O LYS A 11 -1.686 6.302 5.737 1.00 0.00 O ATOM 143 CB LYS A 11 0.708 6.492 7.944 1.00 0.00 C ATOM 144 CG LYS A 11 1.708 7.602 7.563 1.00 0.00 C ATOM 145 CD LYS A 11 2.451 8.224 8.758 1.00 0.00 C ATOM 146 CE LYS A 11 3.490 7.280 9.386 1.00 0.00 C ATOM 147 NZ LYS A 11 4.252 7.959 10.460 1.00 0.00 N ATOM 0 H LYS A 11 1.488 5.090 5.182 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.329 4.778 7.295 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.194 6.962 8.336 1.00 0.00 H new ATOM 0 HB3 LYS A 11 1.139 5.905 8.755 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.441 7.191 6.869 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.173 8.390 7.033 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.950 9.137 8.432 1.00 0.00 H new ATOM 0 HD3 LYS A 11 1.725 8.512 9.519 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.988 6.402 9.792 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.177 6.928 8.616 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 4.945 7.298 10.865 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.749 8.783 10.065 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 3.597 8.273 11.205 1.00 0.00 H new ATOM 161 N GLU A 12 0.280 6.791 4.687 1.00 0.00 N ATOM 162 CA GLU A 12 -0.159 7.494 3.491 1.00 0.00 C ATOM 163 C GLU A 12 -1.012 6.691 2.517 1.00 0.00 C ATOM 164 O GLU A 12 -2.007 7.184 1.988 1.00 0.00 O ATOM 165 CB GLU A 12 1.127 7.978 2.762 1.00 0.00 C ATOM 166 CG GLU A 12 0.999 9.240 1.891 1.00 0.00 C ATOM 167 CD GLU A 12 0.413 8.942 0.511 1.00 0.00 C ATOM 168 OE1 GLU A 12 1.028 8.130 -0.231 1.00 0.00 O ATOM 169 OE2 GLU A 12 -0.652 9.527 0.181 1.00 0.00 O ATOM 0 H GLU A 12 1.298 6.733 4.713 1.00 0.00 H new ATOM 0 HA GLU A 12 -0.815 8.300 3.821 1.00 0.00 H new ATOM 0 HB2 GLU A 12 1.895 8.161 3.514 1.00 0.00 H new ATOM 0 HB3 GLU A 12 1.486 7.165 2.131 1.00 0.00 H new ATOM 0 HG2 GLU A 12 0.367 9.967 2.401 1.00 0.00 H new ATOM 0 HG3 GLU A 12 1.981 9.698 1.774 1.00 0.00 H new HETATM 176 N ABA A 13 -0.588 5.427 2.257 1.00 0.00 N HETATM 177 CA ABA A 13 -1.062 4.559 1.192 1.00 0.00 C HETATM 178 C ABA A 13 -1.929 3.425 1.709 1.00 0.00 C HETATM 179 O ABA A 13 -2.005 2.354 1.108 1.00 0.00 O HETATM 180 CB ABA A 13 0.147 4.026 0.396 1.00 0.00 C HETATM 181 CG ABA A 13 1.166 3.223 1.214 1.00 0.00 C HETATM 0 HG3 ABA A 13 0.676 2.353 1.652 1.00 0.00 H new HETATM 0 HG2 ABA A 13 1.571 3.850 2.008 1.00 0.00 H new HETATM 0 HG1 ABA A 13 1.976 2.894 0.564 1.00 0.00 H new HETATM 0 HB3 ABA A 13 0.660 4.871 -0.064 1.00 0.00 H new HETATM 0 HB2 ABA A 13 -0.221 3.397 -0.414 1.00 0.00 H new HETATM 0 HA ABA A 13 -1.700 5.146 0.532 1.00 0.00 H new ATOM 189 N TRP A 14 -2.619 3.659 2.859 1.00 0.00 N ATOM 190 CA TRP A 14 -3.516 2.737 3.545 1.00 0.00 C ATOM 191 C TRP A 14 -4.961 2.864 3.073 1.00 0.00 C ATOM 192 O TRP A 14 -5.752 1.942 3.267 1.00 0.00 O ATOM 193 CB TRP A 14 -3.412 2.899 5.097 1.00 0.00 C ATOM 194 CG TRP A 14 -2.120 2.329 5.678 1.00 0.00 C ATOM 195 CD1 TRP A 14 -0.854 2.368 5.159 1.00 0.00 C ATOM 196 CD2 TRP A 14 -2.049 1.455 6.826 1.00 0.00 C ATOM 197 NE1 TRP A 14 -0.028 1.517 5.844 1.00 0.00 N ATOM 198 CE2 TRP A 14 -0.738 0.934 6.863 1.00 0.00 C ATOM 199 CE3 TRP A 14 -3.004 1.059 7.760 1.00 0.00 C ATOM 200 CZ2 TRP A 14 -0.371 -0.017 7.805 1.00 0.00 C ATOM 201 CZ3 TRP A 14 -2.642 0.076 8.694 1.00 0.00 C ATOM 202 CH2 TRP A 14 -1.347 -0.463 8.704 1.00 0.00 C ATOM 0 H TRP A 14 -2.548 4.553 3.346 1.00 0.00 H new ATOM 0 HA TRP A 14 -3.190 1.730 3.284 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -3.481 3.957 5.350 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -4.263 2.403 5.565 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -0.549 2.984 4.326 1.00 0.00 H new ATOM 0 HE1 TRP A 14 0.955 1.345 5.631 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -3.992 1.495 7.765 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 0.638 -0.401 7.843 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -3.369 -0.270 9.414 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -1.099 -1.235 9.417 1.00 0.00 H new ATOM 213 N SER A 15 -5.327 4.006 2.409 1.00 0.00 N ATOM 214 CA SER A 15 -6.584 4.259 1.719 1.00 0.00 C ATOM 215 C SER A 15 -6.519 3.841 0.254 1.00 0.00 C ATOM 216 O SER A 15 -7.497 3.972 -0.478 1.00 0.00 O ATOM 217 CB SER A 15 -7.034 5.745 1.867 1.00 0.00 C ATOM 218 OG SER A 15 -6.023 6.675 1.482 1.00 0.00 O ATOM 0 H SER A 15 -4.697 4.807 2.353 1.00 0.00 H new ATOM 0 HA SER A 15 -7.341 3.640 2.200 1.00 0.00 H new ATOM 0 HB2 SER A 15 -7.923 5.912 1.259 1.00 0.00 H new ATOM 0 HB3 SER A 15 -7.316 5.932 2.903 1.00 0.00 H new ATOM 0 HG SER A 15 -6.360 7.589 1.593 1.00 0.00 H new ATOM 224 N VAL A 16 -5.341 3.313 -0.189 1.00 0.00 N ATOM 225 CA VAL A 16 -5.035 2.841 -1.535 1.00 0.00 C ATOM 226 C VAL A 16 -5.269 1.339 -1.602 1.00 0.00 C ATOM 227 O VAL A 16 -5.708 0.828 -2.631 1.00 0.00 O ATOM 228 CB VAL A 16 -3.604 3.212 -1.936 1.00 0.00 C ATOM 229 CG1 VAL A 16 -3.251 2.754 -3.369 1.00 0.00 C ATOM 230 CG2 VAL A 16 -3.439 4.744 -1.820 1.00 0.00 C ATOM 0 H VAL A 16 -4.543 3.208 0.438 1.00 0.00 H new ATOM 0 HA VAL A 16 -5.697 3.330 -2.250 1.00 0.00 H new ATOM 0 HB VAL A 16 -2.921 2.695 -1.262 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -2.226 3.043 -3.601 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -3.348 1.671 -3.439 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -3.930 3.225 -4.079 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -2.424 5.023 -2.103 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -4.149 5.238 -2.483 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -3.627 5.053 -0.792 1.00 0.00 H new ATOM 240 N CYS A 17 -5.026 0.605 -0.474 1.00 0.00 N ATOM 241 CA CYS A 17 -5.361 -0.805 -0.278 1.00 0.00 C ATOM 242 C CYS A 17 -6.816 -1.020 0.129 1.00 0.00 C ATOM 243 O CYS A 17 -7.308 -2.146 0.082 1.00 0.00 O ATOM 244 CB CYS A 17 -4.434 -1.432 0.801 1.00 0.00 C ATOM 245 SG CYS A 17 -2.853 -1.989 0.103 1.00 0.00 S ATOM 0 H CYS A 17 -4.573 1.013 0.344 1.00 0.00 H new ATOM 0 HA CYS A 17 -5.212 -1.294 -1.241 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.245 -0.700 1.586 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.941 -2.276 1.268 1.00 0.00 H new ATOM 250 N GLN A 18 -7.540 0.066 0.524 1.00 0.00 N ATOM 251 CA GLN A 18 -8.935 0.098 0.900 1.00 0.00 C ATOM 252 C GLN A 18 -9.833 0.358 -0.296 1.00 0.00 C ATOM 253 O GLN A 18 -10.948 -0.155 -0.364 1.00 0.00 O ATOM 254 CB GLN A 18 -9.136 1.182 1.986 1.00 0.00 C ATOM 255 CG GLN A 18 -10.466 1.057 2.735 1.00 0.00 C ATOM 256 CD GLN A 18 -10.485 2.042 3.909 1.00 0.00 C ATOM 257 OE1 GLN A 18 -9.724 1.884 4.871 1.00 0.00 O ATOM 258 NE2 GLN A 18 -11.374 3.078 3.816 1.00 0.00 N ATOM 0 H GLN A 18 -7.112 0.990 0.583 1.00 0.00 H new ATOM 0 HA GLN A 18 -9.215 -0.878 1.298 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -8.317 1.123 2.703 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -9.081 2.166 1.520 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -11.297 1.263 2.060 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -10.596 0.038 3.099 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -11.978 3.159 2.998 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -11.432 3.769 4.564 1.00 0.00 H new ATOM 267 N ARG A 19 -9.333 1.167 -1.277 1.00 0.00 N ATOM 268 CA ARG A 19 -10.006 1.561 -2.510 1.00 0.00 C ATOM 269 C ARG A 19 -9.807 0.567 -3.637 1.00 0.00 C ATOM 270 O ARG A 19 -10.635 0.506 -4.544 1.00 0.00 O ATOM 271 CB ARG A 19 -9.561 2.975 -2.983 1.00 0.00 C ATOM 272 CG ARG A 19 -10.341 4.107 -2.284 1.00 0.00 C ATOM 273 CD ARG A 19 -11.518 4.669 -3.108 1.00 0.00 C ATOM 274 NE ARG A 19 -12.400 3.546 -3.603 1.00 0.00 N ATOM 275 CZ ARG A 19 -13.718 3.367 -3.277 1.00 0.00 C ATOM 276 NH1 ARG A 19 -14.361 4.213 -2.423 1.00 0.00 N ATOM 277 NH2 ARG A 19 -14.399 2.315 -3.823 1.00 0.00 N ATOM 0 H ARG A 19 -8.400 1.572 -1.205 1.00 0.00 H new ATOM 0 HA ARG A 19 -11.068 1.582 -2.265 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -8.496 3.100 -2.790 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -9.701 3.054 -4.061 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -10.723 3.736 -1.333 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -9.652 4.920 -2.055 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -12.103 5.356 -2.496 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -11.137 5.241 -3.954 1.00 0.00 H new ATOM 0 HE ARG A 19 -11.978 2.864 -4.233 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -13.860 5.000 -2.011 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -15.343 4.059 -2.196 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -13.925 1.678 -4.463 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -15.381 2.167 -3.591 1.00 0.00 H new ATOM 291 N LEU A 20 -8.706 -0.239 -3.605 1.00 0.00 N ATOM 292 CA LEU A 20 -8.397 -1.266 -4.580 1.00 0.00 C ATOM 293 C LEU A 20 -8.999 -2.596 -4.168 1.00 0.00 C ATOM 294 O LEU A 20 -9.620 -3.273 -4.987 1.00 0.00 O ATOM 295 CB LEU A 20 -6.866 -1.389 -4.828 1.00 0.00 C ATOM 296 CG LEU A 20 -6.452 -2.456 -5.878 1.00 0.00 C ATOM 297 CD1 LEU A 20 -7.129 -2.278 -7.253 1.00 0.00 C ATOM 298 CD2 LEU A 20 -4.929 -2.543 -6.061 1.00 0.00 C ATOM 0 H LEU A 20 -8.004 -0.170 -2.868 1.00 0.00 H new ATOM 0 HA LEU A 20 -8.848 -0.968 -5.526 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -6.487 -0.419 -5.150 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -6.378 -1.624 -3.882 1.00 0.00 H new ATOM 0 HG LEU A 20 -6.812 -3.395 -5.457 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -6.788 -3.061 -7.930 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -8.211 -2.344 -7.137 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -6.867 -1.303 -7.664 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -4.695 -3.304 -6.806 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -4.547 -1.578 -6.395 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -4.463 -2.809 -5.112 1.00 0.00 H new ATOM 310 N HIS A 21 -8.820 -3.000 -2.880 1.00 0.00 N ATOM 311 CA HIS A 21 -9.260 -4.266 -2.348 1.00 0.00 C ATOM 312 C HIS A 21 -10.296 -3.945 -1.299 1.00 0.00 C ATOM 313 O HIS A 21 -11.335 -3.360 -1.600 1.00 0.00 O ATOM 314 CB HIS A 21 -8.062 -5.077 -1.781 1.00 0.00 C ATOM 315 CG HIS A 21 -7.044 -5.399 -2.842 1.00 0.00 C ATOM 316 ND1 HIS A 21 -7.193 -6.404 -3.775 1.00 0.00 N ATOM 317 CD2 HIS A 21 -5.852 -4.805 -3.125 1.00 0.00 C ATOM 318 CE1 HIS A 21 -6.087 -6.374 -4.561 1.00 0.00 C ATOM 319 NE2 HIS A 21 -5.246 -5.423 -4.203 1.00 0.00 N ATOM 0 H HIS A 21 -8.350 -2.419 -2.186 1.00 0.00 H new ATOM 0 HA HIS A 21 -9.695 -4.901 -3.120 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -7.585 -4.508 -0.982 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -8.429 -6.003 -1.338 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -5.438 -3.968 -2.583 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -5.915 -7.051 -5.385 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -4.347 -5.194 -4.628 1.00 0.00 H new ATOM 327 N ASN A 22 -10.019 -4.346 -0.040 1.00 0.00 N ATOM 328 CA ASN A 22 -10.925 -4.234 1.085 1.00 0.00 C ATOM 329 C ASN A 22 -10.122 -4.589 2.314 1.00 0.00 C ATOM 330 O ASN A 22 -10.460 -5.512 3.055 1.00 0.00 O ATOM 331 CB ASN A 22 -12.259 -5.068 0.979 1.00 0.00 C ATOM 332 CG ASN A 22 -12.093 -6.563 0.611 1.00 0.00 C ATOM 333 OD1 ASN A 22 -12.025 -7.425 1.495 1.00 0.00 O ATOM 334 ND2 ASN A 22 -12.061 -6.861 -0.723 1.00 0.00 N ATOM 0 H ASN A 22 -9.125 -4.768 0.212 1.00 0.00 H new ATOM 0 HA ASN A 22 -11.303 -3.212 1.121 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -12.782 -5.004 1.933 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -12.900 -4.599 0.233 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -11.978 -7.831 -1.027 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -12.120 -6.113 -1.414 1.00 0.00 H new ATOM 341 N THR A 23 -9.017 -3.840 2.561 1.00 0.00 N ATOM 342 CA THR A 23 -8.135 -4.058 3.687 1.00 0.00 C ATOM 343 C THR A 23 -7.676 -2.673 4.092 1.00 0.00 C ATOM 344 O THR A 23 -8.172 -1.673 3.578 1.00 0.00 O ATOM 345 CB THR A 23 -7.024 -5.080 3.367 1.00 0.00 C ATOM 346 OG1 THR A 23 -6.483 -5.674 4.538 1.00 0.00 O ATOM 347 CG2 THR A 23 -5.881 -4.540 2.482 1.00 0.00 C ATOM 0 H THR A 23 -8.729 -3.064 1.964 1.00 0.00 H new ATOM 0 HA THR A 23 -8.624 -4.535 4.536 1.00 0.00 H new ATOM 0 HB THR A 23 -7.538 -5.841 2.780 1.00 0.00 H new ATOM 0 HG1 THR A 23 -5.520 -5.495 4.581 1.00 0.00 H new ATOM 0 HG21 THR A 23 -5.149 -5.329 2.312 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.287 -4.209 1.526 1.00 0.00 H new ATOM 0 HG23 THR A 23 -5.399 -3.700 2.982 1.00 0.00 H new ATOM 355 N SER A 24 -6.716 -2.587 5.042 1.00 0.00 N ATOM 356 CA SER A 24 -6.155 -1.339 5.522 1.00 0.00 C ATOM 357 C SER A 24 -4.659 -1.487 5.620 1.00 0.00 C ATOM 358 O SER A 24 -3.945 -0.500 5.476 1.00 0.00 O ATOM 359 CB SER A 24 -6.796 -0.789 6.837 1.00 0.00 C ATOM 360 OG SER A 24 -6.740 -1.699 7.932 1.00 0.00 O ATOM 0 H SER A 24 -6.314 -3.408 5.494 1.00 0.00 H new ATOM 0 HA SER A 24 -6.404 -0.569 4.792 1.00 0.00 H new ATOM 0 HB2 SER A 24 -6.289 0.134 7.118 1.00 0.00 H new ATOM 0 HB3 SER A 24 -7.838 -0.534 6.643 1.00 0.00 H new ATOM 0 HG SER A 24 -7.156 -1.290 8.719 1.00 0.00 H new ATOM 366 N ARG A 25 -4.134 -2.735 5.814 1.00 0.00 N ATOM 367 CA ARG A 25 -2.732 -3.031 6.055 1.00 0.00 C ATOM 368 C ARG A 25 -2.118 -3.369 4.719 1.00 0.00 C ATOM 369 O ARG A 25 -2.593 -4.216 3.963 1.00 0.00 O ATOM 370 CB ARG A 25 -2.467 -4.169 7.087 1.00 0.00 C ATOM 371 CG ARG A 25 -3.523 -5.289 7.134 1.00 0.00 C ATOM 372 CD ARG A 25 -4.664 -4.972 8.121 1.00 0.00 C ATOM 373 NE ARG A 25 -5.990 -5.066 7.420 1.00 0.00 N ATOM 374 CZ ARG A 25 -7.191 -5.091 8.079 1.00 0.00 C ATOM 375 NH1 ARG A 25 -7.243 -5.119 9.443 1.00 0.00 N ATOM 376 NH2 ARG A 25 -8.352 -5.072 7.360 1.00 0.00 N ATOM 0 H ARG A 25 -4.715 -3.573 5.802 1.00 0.00 H new ATOM 0 HA ARG A 25 -2.277 -2.152 6.511 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.499 -4.617 6.865 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -2.392 -3.724 8.079 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -3.938 -5.437 6.137 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -3.045 -6.225 7.422 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -4.636 -5.669 8.959 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -4.532 -3.972 8.534 1.00 0.00 H new ATOM 0 HE ARG A 25 -5.996 -5.114 6.401 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -6.380 -5.122 9.986 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -8.145 -5.137 9.919 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -8.320 -5.039 6.341 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -9.251 -5.090 7.842 1.00 0.00 H new ATOM 390 N GLY A 26 -1.063 -2.590 4.414 1.00 0.00 N ATOM 391 CA GLY A 26 -0.501 -2.439 3.101 1.00 0.00 C ATOM 392 C GLY A 26 0.328 -1.204 3.167 1.00 0.00 C ATOM 393 O GLY A 26 -0.192 -0.091 3.241 1.00 0.00 O ATOM 0 H GLY A 26 -0.575 -2.036 5.118 1.00 0.00 H new ATOM 0 HA2 GLY A 26 0.104 -3.304 2.830 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -1.283 -2.348 2.347 1.00 0.00 H new ATOM 397 N LYS A 27 1.669 -1.403 3.161 1.00 0.00 N ATOM 398 CA LYS A 27 2.704 -0.448 3.486 1.00 0.00 C ATOM 399 C LYS A 27 3.442 -0.160 2.206 1.00 0.00 C ATOM 400 O LYS A 27 2.827 -0.053 1.146 1.00 0.00 O ATOM 401 CB LYS A 27 3.678 -1.009 4.563 1.00 0.00 C ATOM 402 CG LYS A 27 2.965 -1.547 5.813 1.00 0.00 C ATOM 403 CD LYS A 27 3.947 -1.966 6.918 1.00 0.00 C ATOM 404 CE LYS A 27 3.275 -2.608 8.139 1.00 0.00 C ATOM 405 NZ LYS A 27 2.601 -3.879 7.777 1.00 0.00 N ATOM 0 H LYS A 27 2.062 -2.309 2.907 1.00 0.00 H new ATOM 0 HA LYS A 27 2.267 0.459 3.905 1.00 0.00 H new ATOM 0 HB2 LYS A 27 4.274 -1.808 4.122 1.00 0.00 H new ATOM 0 HB3 LYS A 27 4.371 -0.222 4.860 1.00 0.00 H new ATOM 0 HG2 LYS A 27 2.292 -0.782 6.201 1.00 0.00 H new ATOM 0 HG3 LYS A 27 2.349 -2.402 5.536 1.00 0.00 H new ATOM 0 HD2 LYS A 27 4.668 -2.669 6.501 1.00 0.00 H new ATOM 0 HD3 LYS A 27 4.507 -1.090 7.243 1.00 0.00 H new ATOM 0 HE2 LYS A 27 4.022 -2.797 8.910 1.00 0.00 H new ATOM 0 HE3 LYS A 27 2.547 -1.916 8.562 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 2.304 -4.373 8.643 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 1.766 -3.675 7.191 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 3.260 -4.482 7.243 1.00 0.00 H new ATOM 419 N CYS A 28 4.790 -0.027 2.278 1.00 0.00 N ATOM 420 CA CYS A 28 5.622 0.164 1.119 1.00 0.00 C ATOM 421 C CYS A 28 7.009 -0.312 1.396 1.00 0.00 C ATOM 422 O CYS A 28 7.347 -0.686 2.519 1.00 0.00 O ATOM 423 CB CYS A 28 5.597 1.629 0.612 1.00 0.00 C ATOM 424 SG CYS A 28 5.850 2.989 1.785 1.00 0.00 S ATOM 0 H CYS A 28 5.308 -0.053 3.156 1.00 0.00 H new ATOM 0 HA CYS A 28 5.212 -0.438 0.308 1.00 0.00 H new ATOM 0 HB2 CYS A 28 6.360 1.719 -0.161 1.00 0.00 H new ATOM 0 HB3 CYS A 28 4.633 1.790 0.129 1.00 0.00 H new ATOM 429 N MET A 29 7.859 -0.269 0.327 1.00 0.00 N ATOM 430 CA MET A 29 9.276 -0.550 0.330 1.00 0.00 C ATOM 431 C MET A 29 10.007 0.773 0.417 1.00 0.00 C ATOM 432 O MET A 29 9.780 1.541 1.351 1.00 0.00 O ATOM 433 CB MET A 29 9.658 -1.432 -0.889 1.00 0.00 C ATOM 434 CG MET A 29 10.938 -2.259 -0.675 1.00 0.00 C ATOM 435 SD MET A 29 11.409 -3.258 -2.120 1.00 0.00 S ATOM 436 CE MET A 29 12.985 -3.823 -1.416 1.00 0.00 C ATOM 0 H MET A 29 7.524 -0.019 -0.603 1.00 0.00 H new ATOM 0 HA MET A 29 9.575 -1.143 1.195 1.00 0.00 H new ATOM 0 HB2 MET A 29 8.832 -2.108 -1.111 1.00 0.00 H new ATOM 0 HB3 MET A 29 9.790 -0.793 -1.762 1.00 0.00 H new ATOM 0 HG2 MET A 29 11.758 -1.586 -0.426 1.00 0.00 H new ATOM 0 HG3 MET A 29 10.796 -2.918 0.181 1.00 0.00 H new ATOM 0 HE1 MET A 29 13.489 -4.475 -2.129 1.00 0.00 H new ATOM 0 HE2 MET A 29 13.617 -2.961 -1.201 1.00 0.00 H new ATOM 0 HE3 MET A 29 12.795 -4.372 -0.494 1.00 0.00 H new ATOM 446 N ASN A 30 10.894 1.083 -0.563 1.00 0.00 N ATOM 447 CA ASN A 30 11.667 2.313 -0.651 1.00 0.00 C ATOM 448 C ASN A 30 10.920 3.454 -1.325 1.00 0.00 C ATOM 449 O ASN A 30 11.029 4.602 -0.896 1.00 0.00 O ATOM 450 CB ASN A 30 13.088 2.091 -1.265 1.00 0.00 C ATOM 451 CG ASN A 30 13.092 1.309 -2.597 1.00 0.00 C ATOM 452 OD1 ASN A 30 13.065 1.905 -3.679 1.00 0.00 O ATOM 453 ND2 ASN A 30 13.152 -0.055 -2.500 1.00 0.00 N ATOM 0 H ASN A 30 11.086 0.446 -1.336 1.00 0.00 H new ATOM 0 HA ASN A 30 11.818 2.629 0.381 1.00 0.00 H new ATOM 0 HB2 ASN A 30 13.557 3.062 -1.426 1.00 0.00 H new ATOM 0 HB3 ASN A 30 13.704 1.556 -0.542 1.00 0.00 H new ATOM 0 HD21 ASN A 30 13.176 -0.626 -3.345 1.00 0.00 H new ATOM 0 HD22 ASN A 30 13.172 -0.501 -1.583 1.00 0.00 H new ATOM 460 N LYS A 31 10.181 3.149 -2.420 1.00 0.00 N ATOM 461 CA LYS A 31 9.651 4.140 -3.344 1.00 0.00 C ATOM 462 C LYS A 31 8.244 3.856 -3.826 1.00 0.00 C ATOM 463 O LYS A 31 7.681 4.726 -4.489 1.00 0.00 O ATOM 464 CB LYS A 31 10.533 4.272 -4.618 1.00 0.00 C ATOM 465 CG LYS A 31 11.899 4.947 -4.390 1.00 0.00 C ATOM 466 CD LYS A 31 12.847 4.893 -5.603 1.00 0.00 C ATOM 467 CE LYS A 31 12.560 5.903 -6.731 1.00 0.00 C ATOM 468 NZ LYS A 31 11.364 5.546 -7.531 1.00 0.00 N ATOM 0 H LYS A 31 9.942 2.191 -2.675 1.00 0.00 H new ATOM 0 HA LYS A 31 9.648 5.058 -2.756 1.00 0.00 H new ATOM 0 HB2 LYS A 31 10.699 3.278 -5.032 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.982 4.841 -5.367 1.00 0.00 H new ATOM 0 HG2 LYS A 31 11.734 5.990 -4.119 1.00 0.00 H new ATOM 0 HG3 LYS A 31 12.388 4.471 -3.540 1.00 0.00 H new ATOM 0 HD2 LYS A 31 13.866 5.053 -5.250 1.00 0.00 H new ATOM 0 HD3 LYS A 31 12.809 3.888 -6.024 1.00 0.00 H new ATOM 0 HE2 LYS A 31 12.420 6.894 -6.298 1.00 0.00 H new ATOM 0 HE3 LYS A 31 13.427 5.962 -7.389 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 11.489 5.876 -8.509 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 11.240 4.513 -7.528 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 10.523 5.997 -7.118 1.00 0.00 H new ATOM 482 N LYS A 32 7.626 2.670 -3.572 1.00 0.00 N ATOM 483 CA LYS A 32 6.360 2.331 -4.195 1.00 0.00 C ATOM 484 C LYS A 32 5.501 1.625 -3.202 1.00 0.00 C ATOM 485 O LYS A 32 6.011 0.933 -2.327 1.00 0.00 O ATOM 486 CB LYS A 32 6.493 1.481 -5.478 1.00 0.00 C ATOM 487 CG LYS A 32 6.939 0.022 -5.290 1.00 0.00 C ATOM 488 CD LYS A 32 7.073 -0.706 -6.629 1.00 0.00 C ATOM 489 CE LYS A 32 7.065 -2.237 -6.502 1.00 0.00 C ATOM 490 NZ LYS A 32 8.154 -2.718 -5.618 1.00 0.00 N ATOM 0 H LYS A 32 7.995 1.955 -2.945 1.00 0.00 H new ATOM 0 HA LYS A 32 5.906 3.270 -4.510 1.00 0.00 H new ATOM 0 HB2 LYS A 32 5.530 1.480 -5.988 1.00 0.00 H new ATOM 0 HB3 LYS A 32 7.205 1.973 -6.141 1.00 0.00 H new ATOM 0 HG2 LYS A 32 7.894 -0.002 -4.766 1.00 0.00 H new ATOM 0 HG3 LYS A 32 6.218 -0.501 -4.662 1.00 0.00 H new ATOM 0 HD2 LYS A 32 6.256 -0.400 -7.282 1.00 0.00 H new ATOM 0 HD3 LYS A 32 8.000 -0.395 -7.111 1.00 0.00 H new ATOM 0 HE2 LYS A 32 6.103 -2.565 -6.107 1.00 0.00 H new ATOM 0 HE3 LYS A 32 7.173 -2.685 -7.490 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 8.160 -3.758 -5.609 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 9.068 -2.369 -5.971 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 7.999 -2.365 -4.652 1.00 0.00 H new HETATM 504 N ABA A 33 4.146 1.731 -3.370 1.00 0.00 N HETATM 505 CA ABA A 33 3.120 1.137 -2.534 1.00 0.00 C HETATM 506 C ABA A 33 2.992 -0.355 -2.809 1.00 0.00 C HETATM 507 O ABA A 33 3.103 -0.801 -3.951 1.00 0.00 O HETATM 508 CB ABA A 33 1.770 1.861 -2.753 1.00 0.00 C HETATM 509 CG ABA A 33 0.631 1.391 -1.839 1.00 0.00 C HETATM 0 HG3 ABA A 33 0.909 1.554 -0.798 1.00 0.00 H new HETATM 0 HG2 ABA A 33 0.447 0.329 -2.003 1.00 0.00 H new HETATM 0 HG1 ABA A 33 -0.274 1.955 -2.066 1.00 0.00 H new HETATM 0 HB3 ABA A 33 1.464 1.724 -3.790 1.00 0.00 H new HETATM 0 HB2 ABA A 33 1.919 2.930 -2.603 1.00 0.00 H new HETATM 0 HA ABA A 33 3.410 1.256 -1.490 1.00 0.00 H new ATOM 517 N ARG A 34 2.757 -1.145 -1.733 1.00 0.00 N ATOM 518 CA ARG A 34 2.516 -2.570 -1.756 1.00 0.00 C ATOM 519 C ARG A 34 1.263 -2.769 -0.947 1.00 0.00 C ATOM 520 O ARG A 34 0.651 -1.812 -0.472 1.00 0.00 O ATOM 521 CB ARG A 34 3.703 -3.388 -1.180 1.00 0.00 C ATOM 522 CG ARG A 34 4.787 -3.652 -2.237 1.00 0.00 C ATOM 523 CD ARG A 34 5.892 -4.587 -1.718 1.00 0.00 C ATOM 524 NE ARG A 34 6.613 -5.227 -2.877 1.00 0.00 N ATOM 525 CZ ARG A 34 6.195 -6.387 -3.479 1.00 0.00 C ATOM 526 NH1 ARG A 34 5.084 -7.048 -3.040 1.00 0.00 N ATOM 527 NH2 ARG A 34 6.901 -6.887 -4.535 1.00 0.00 N ATOM 0 H ARG A 34 2.734 -0.765 -0.787 1.00 0.00 H new ATOM 0 HA ARG A 34 2.407 -2.931 -2.779 1.00 0.00 H new ATOM 0 HB2 ARG A 34 4.140 -2.850 -0.339 1.00 0.00 H new ATOM 0 HB3 ARG A 34 3.335 -4.338 -0.793 1.00 0.00 H new ATOM 0 HG2 ARG A 34 4.328 -4.092 -3.123 1.00 0.00 H new ATOM 0 HG3 ARG A 34 5.230 -2.705 -2.544 1.00 0.00 H new ATOM 0 HD2 ARG A 34 6.597 -4.025 -1.106 1.00 0.00 H new ATOM 0 HD3 ARG A 34 5.458 -5.356 -1.079 1.00 0.00 H new ATOM 0 HE ARG A 34 7.455 -4.774 -3.232 1.00 0.00 H new ATOM 0 HH11 ARG A 34 4.550 -6.681 -2.252 1.00 0.00 H new ATOM 0 HH12 ARG A 34 4.788 -7.909 -3.500 1.00 0.00 H new ATOM 0 HH21 ARG A 34 7.732 -6.399 -4.870 1.00 0.00 H new ATOM 0 HH22 ARG A 34 6.598 -7.749 -4.989 1.00 0.00 H new ATOM 541 N CYS A 35 0.847 -4.048 -0.786 1.00 0.00 N ATOM 542 CA CYS A 35 -0.344 -4.424 -0.073 1.00 0.00 C ATOM 543 C CYS A 35 0.014 -5.715 0.594 1.00 0.00 C ATOM 544 O CYS A 35 0.708 -6.561 0.034 1.00 0.00 O ATOM 545 CB CYS A 35 -1.608 -4.526 -0.971 1.00 0.00 C ATOM 546 SG CYS A 35 -3.132 -3.994 -0.130 1.00 0.00 S ATOM 0 H CYS A 35 1.358 -4.845 -1.165 1.00 0.00 H new ATOM 0 HA CYS A 35 -0.635 -3.659 0.647 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.462 -3.917 -1.863 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.726 -5.557 -1.305 1.00 0.00 H new ATOM 551 N TYR A 36 -0.436 -5.838 1.859 1.00 0.00 N ATOM 552 CA TYR A 36 0.070 -6.782 2.830 1.00 0.00 C ATOM 553 C TYR A 36 -1.122 -7.301 3.592 1.00 0.00 C ATOM 554 O TYR A 36 -1.289 -7.030 4.780 1.00 0.00 O ATOM 555 CB TYR A 36 1.090 -6.097 3.792 1.00 0.00 C ATOM 556 CG TYR A 36 2.450 -5.919 3.156 1.00 0.00 C ATOM 557 CD1 TYR A 36 3.173 -7.008 2.635 1.00 0.00 C ATOM 558 CD2 TYR A 36 3.043 -4.647 3.127 1.00 0.00 C ATOM 559 CE1 TYR A 36 4.452 -6.822 2.093 1.00 0.00 C ATOM 560 CE2 TYR A 36 4.320 -4.452 2.590 1.00 0.00 C ATOM 561 CZ TYR A 36 5.029 -5.543 2.074 1.00 0.00 C ATOM 562 OH TYR A 36 6.331 -5.357 1.557 1.00 0.00 O ATOM 0 H TYR A 36 -1.187 -5.255 2.228 1.00 0.00 H new ATOM 0 HA TYR A 36 0.601 -7.597 2.339 1.00 0.00 H new ATOM 0 HB2 TYR A 36 0.703 -5.124 4.095 1.00 0.00 H new ATOM 0 HB3 TYR A 36 1.191 -6.696 4.697 1.00 0.00 H new ATOM 0 HD1 TYR A 36 2.738 -7.996 2.653 1.00 0.00 H new ATOM 0 HD2 TYR A 36 2.503 -3.802 3.527 1.00 0.00 H new ATOM 0 HE1 TYR A 36 4.994 -7.664 1.689 1.00 0.00 H new ATOM 0 HE2 TYR A 36 4.757 -3.464 2.574 1.00 0.00 H new ATOM 0 HH TYR A 36 6.575 -4.410 1.619 1.00 0.00 H new ATOM 572 N SER A 37 -1.971 -8.089 2.890 1.00 0.00 N ATOM 573 CA SER A 37 -3.109 -8.781 3.448 1.00 0.00 C ATOM 574 C SER A 37 -3.048 -10.197 2.854 1.00 0.00 C ATOM 575 O SER A 37 -2.247 -11.016 3.384 1.00 0.00 O ATOM 576 CB SER A 37 -4.442 -8.072 3.107 1.00 0.00 C ATOM 577 OG SER A 37 -5.558 -8.708 3.720 1.00 0.00 O ATOM 578 OXT SER A 37 -3.756 -10.467 1.849 1.00 0.00 O ATOM 0 H SER A 37 -1.860 -8.252 1.889 1.00 0.00 H new ATOM 0 HA SER A 37 -3.072 -8.798 4.537 1.00 0.00 H new ATOM 0 HB2 SER A 37 -4.393 -7.033 3.433 1.00 0.00 H new ATOM 0 HB3 SER A 37 -4.580 -8.061 2.026 1.00 0.00 H new ATOM 0 HG SER A 37 -6.379 -8.229 3.481 1.00 0.00 H new TER 584 SER A 37