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 Single : A 1 PCA N :NH3+ 180:sc= -0.145 (180deg=-0.145) USER MOD Single : A 3 THR OG1 : rot 38:sc= 0.0812 USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=-0.014) 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 49:sc= 0.0117 USER MOD Single : A 11 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0793) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= 0 K(o=0,f=-0.95!) USER MOD Single : A 21 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 22 ASN : amide:sc= 0.182 X(o=0.18,f=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.586 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0309) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= 0.0571 K(o=0.057,f=-1.1) USER MOD Single : A 31 LYS NZ :NH3+ 147:sc= -0.0576 (180deg=-1.33!) 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 -2.552 -7.630 -8.567 1.00 0.00 N HETATM 2 CA PCA A 1 -2.925 -7.884 -7.198 1.00 0.00 C HETATM 3 CB PCA A 1 -2.639 -9.396 -7.027 1.00 0.00 C HETATM 4 CG PCA A 1 -1.640 -9.764 -8.140 1.00 0.00 C HETATM 5 CD PCA A 1 -1.919 -8.684 -9.139 1.00 0.00 C HETATM 6 OE PCA A 1 -1.594 -8.754 -10.323 1.00 0.00 O HETATM 7 C PCA A 1 -2.134 -7.019 -6.231 1.00 0.00 C HETATM 8 O PCA A 1 -2.256 -7.159 -5.014 1.00 0.00 O HETATM 0 H2 PCA A 1 -3.112 -8.238 -9.198 1.00 0.00 H new HETATM 0 HA PCA A 1 -3.963 -7.635 -6.979 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -2.222 -9.606 -6.042 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -3.555 -9.980 -7.116 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -0.608 -9.746 -7.791 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -1.822 -10.759 -8.546 1.00 0.00 H new ATOM 15 N PHE A 2 -1.291 -6.106 -6.783 1.00 0.00 N ATOM 16 CA PHE A 2 -0.417 -5.200 -6.073 1.00 0.00 C ATOM 17 C PHE A 2 -0.670 -3.835 -6.658 1.00 0.00 C ATOM 18 O PHE A 2 -1.225 -3.696 -7.748 1.00 0.00 O ATOM 19 CB PHE A 2 1.082 -5.584 -6.243 1.00 0.00 C ATOM 20 CG PHE A 2 1.406 -6.762 -5.365 1.00 0.00 C ATOM 21 CD1 PHE A 2 1.597 -6.575 -3.984 1.00 0.00 C ATOM 22 CD2 PHE A 2 1.520 -8.057 -5.899 1.00 0.00 C ATOM 23 CE1 PHE A 2 1.903 -7.660 -3.153 1.00 0.00 C ATOM 24 CE2 PHE A 2 1.820 -9.145 -5.069 1.00 0.00 C ATOM 25 CZ PHE A 2 2.014 -8.946 -3.697 1.00 0.00 C ATOM 0 H PHE A 2 -1.217 -5.995 -7.794 1.00 0.00 H new ATOM 0 HA PHE A 2 -0.623 -5.235 -5.003 1.00 0.00 H new ATOM 0 HB2 PHE A 2 1.289 -5.827 -7.285 1.00 0.00 H new ATOM 0 HB3 PHE A 2 1.716 -4.737 -5.981 1.00 0.00 H new ATOM 0 HD1 PHE A 2 1.507 -5.586 -3.561 1.00 0.00 H new ATOM 0 HD2 PHE A 2 1.375 -8.215 -6.958 1.00 0.00 H new ATOM 0 HE1 PHE A 2 2.053 -7.505 -2.095 1.00 0.00 H new ATOM 0 HE2 PHE A 2 1.902 -10.137 -5.488 1.00 0.00 H new ATOM 0 HZ PHE A 2 2.249 -9.784 -3.058 1.00 0.00 H new ATOM 35 N THR A 3 -0.244 -2.780 -5.909 1.00 0.00 N ATOM 36 CA THR A 3 -0.403 -1.370 -6.205 1.00 0.00 C ATOM 37 C THR A 3 0.902 -0.870 -6.811 1.00 0.00 C ATOM 38 O THR A 3 1.982 -1.325 -6.438 1.00 0.00 O ATOM 39 CB THR A 3 -0.794 -0.598 -4.938 1.00 0.00 C ATOM 40 OG1 THR A 3 -0.033 -1.016 -3.812 1.00 0.00 O ATOM 41 CG2 THR A 3 -2.278 -0.869 -4.617 1.00 0.00 C ATOM 0 H THR A 3 0.250 -2.927 -5.029 1.00 0.00 H new ATOM 0 HA THR A 3 -1.209 -1.210 -6.921 1.00 0.00 H new ATOM 0 HB THR A 3 -0.607 0.459 -5.127 1.00 0.00 H new ATOM 0 HG1 THR A 3 0.887 -1.204 -4.091 1.00 0.00 H new ATOM 0 HG21 THR A 3 -2.561 -0.323 -3.717 1.00 0.00 H new ATOM 0 HG22 THR A 3 -2.897 -0.539 -5.452 1.00 0.00 H new ATOM 0 HG23 THR A 3 -2.426 -1.937 -4.455 1.00 0.00 H new ATOM 49 N ASN A 4 0.808 0.081 -7.778 1.00 0.00 N ATOM 50 CA ASN A 4 1.933 0.678 -8.476 1.00 0.00 C ATOM 51 C ASN A 4 1.774 2.181 -8.368 1.00 0.00 C ATOM 52 O ASN A 4 1.885 2.926 -9.340 1.00 0.00 O ATOM 53 CB ASN A 4 2.098 0.168 -9.947 1.00 0.00 C ATOM 54 CG ASN A 4 0.816 0.243 -10.807 1.00 0.00 C ATOM 55 OD1 ASN A 4 -0.119 -0.544 -10.620 1.00 0.00 O ATOM 56 ND2 ASN A 4 0.800 1.204 -11.781 1.00 0.00 N ATOM 0 H ASN A 4 -0.090 0.452 -8.089 1.00 0.00 H new ATOM 0 HA ASN A 4 2.868 0.370 -8.008 1.00 0.00 H new ATOM 0 HB2 ASN A 4 2.880 0.752 -10.433 1.00 0.00 H new ATOM 0 HB3 ASN A 4 2.442 -0.866 -9.922 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -0.010 1.295 -12.394 1.00 0.00 H new ATOM 0 HD22 ASN A 4 1.598 1.829 -11.894 1.00 0.00 H new ATOM 63 N VAL A 5 1.544 2.634 -7.106 1.00 0.00 N ATOM 64 CA VAL A 5 1.499 4.002 -6.619 1.00 0.00 C ATOM 65 C VAL A 5 2.863 4.221 -5.988 1.00 0.00 C ATOM 66 O VAL A 5 3.524 3.251 -5.635 1.00 0.00 O ATOM 67 CB VAL A 5 0.333 4.132 -5.625 1.00 0.00 C ATOM 68 CG1 VAL A 5 0.377 5.402 -4.744 1.00 0.00 C ATOM 69 CG2 VAL A 5 -0.984 4.060 -6.429 1.00 0.00 C ATOM 0 H VAL A 5 1.372 1.973 -6.349 1.00 0.00 H new ATOM 0 HA VAL A 5 1.319 4.755 -7.386 1.00 0.00 H new ATOM 0 HB VAL A 5 0.411 3.310 -4.914 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -0.483 5.410 -4.074 1.00 0.00 H new ATOM 0 HG12 VAL A 5 1.295 5.405 -4.156 1.00 0.00 H new ATOM 0 HG13 VAL A 5 0.350 6.287 -5.380 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -1.831 4.150 -5.749 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -1.013 4.874 -7.154 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -1.039 3.106 -6.953 1.00 0.00 H new ATOM 79 N SER A 6 3.332 5.494 -5.833 1.00 0.00 N ATOM 80 CA SER A 6 4.614 5.844 -5.229 1.00 0.00 C ATOM 81 C SER A 6 4.417 6.165 -3.763 1.00 0.00 C ATOM 82 O SER A 6 3.473 6.863 -3.397 1.00 0.00 O ATOM 83 CB SER A 6 5.351 6.998 -5.969 1.00 0.00 C ATOM 84 OG SER A 6 4.510 8.117 -6.240 1.00 0.00 O ATOM 0 H SER A 6 2.802 6.310 -6.138 1.00 0.00 H new ATOM 0 HA SER A 6 5.265 4.975 -5.326 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.198 7.325 -5.366 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.755 6.619 -6.908 1.00 0.00 H new ATOM 0 HG SER A 6 5.026 8.809 -6.703 1.00 0.00 H new ATOM 90 N CYS A 7 5.317 5.625 -2.901 1.00 0.00 N ATOM 91 CA CYS A 7 5.177 5.718 -1.453 1.00 0.00 C ATOM 92 C CYS A 7 6.505 6.099 -0.853 1.00 0.00 C ATOM 93 O CYS A 7 7.573 5.723 -1.330 1.00 0.00 O ATOM 94 CB CYS A 7 4.558 4.447 -0.812 1.00 0.00 C ATOM 95 SG CYS A 7 4.427 4.412 1.016 1.00 0.00 S ATOM 0 H CYS A 7 6.150 5.119 -3.203 1.00 0.00 H new ATOM 0 HA CYS A 7 4.455 6.503 -1.226 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.558 4.312 -1.225 1.00 0.00 H new ATOM 0 HB3 CYS A 7 5.151 3.587 -1.125 1.00 0.00 H new ATOM 100 N THR A 8 6.405 6.859 0.269 1.00 0.00 N ATOM 101 CA THR A 8 7.482 7.288 1.138 1.00 0.00 C ATOM 102 C THR A 8 7.107 6.915 2.566 1.00 0.00 C ATOM 103 O THR A 8 7.940 6.395 3.305 1.00 0.00 O ATOM 104 CB THR A 8 7.833 8.779 1.007 1.00 0.00 C ATOM 105 OG1 THR A 8 6.680 9.621 1.033 1.00 0.00 O ATOM 106 CG2 THR A 8 8.592 9.004 -0.320 1.00 0.00 C ATOM 0 H THR A 8 5.500 7.200 0.594 1.00 0.00 H new ATOM 0 HA THR A 8 8.394 6.774 0.835 1.00 0.00 H new ATOM 0 HB THR A 8 8.451 9.045 1.864 1.00 0.00 H new ATOM 0 HG1 THR A 8 6.957 10.557 0.948 1.00 0.00 H new ATOM 0 HG21 THR A 8 8.845 10.060 -0.420 1.00 0.00 H new ATOM 0 HG22 THR A 8 9.506 8.410 -0.321 1.00 0.00 H new ATOM 0 HG23 THR A 8 7.961 8.701 -1.156 1.00 0.00 H new ATOM 114 N THR A 9 5.838 7.204 2.989 1.00 0.00 N ATOM 115 CA THR A 9 5.352 7.084 4.359 1.00 0.00 C ATOM 116 C THR A 9 4.409 5.903 4.489 1.00 0.00 C ATOM 117 O THR A 9 3.540 5.696 3.647 1.00 0.00 O ATOM 118 CB THR A 9 4.654 8.365 4.847 1.00 0.00 C ATOM 119 OG1 THR A 9 3.723 8.886 3.899 1.00 0.00 O ATOM 120 CG2 THR A 9 5.729 9.434 5.121 1.00 0.00 C ATOM 0 H THR A 9 5.118 7.536 2.347 1.00 0.00 H new ATOM 0 HA THR A 9 6.226 6.923 4.990 1.00 0.00 H new ATOM 0 HB THR A 9 4.095 8.112 5.748 1.00 0.00 H new ATOM 0 HG1 THR A 9 3.308 9.697 4.260 1.00 0.00 H new ATOM 0 HG21 THR A 9 5.251 10.350 5.468 1.00 0.00 H new ATOM 0 HG22 THR A 9 6.416 9.071 5.885 1.00 0.00 H new ATOM 0 HG23 THR A 9 6.281 9.638 4.204 1.00 0.00 H new ATOM 128 N SER A 10 4.526 5.147 5.622 1.00 0.00 N ATOM 129 CA SER A 10 3.609 4.095 6.051 1.00 0.00 C ATOM 130 C SER A 10 2.522 4.718 6.925 1.00 0.00 C ATOM 131 O SER A 10 2.612 4.766 8.153 1.00 0.00 O ATOM 132 CB SER A 10 4.322 2.882 6.721 1.00 0.00 C ATOM 133 OG SER A 10 5.221 3.263 7.759 1.00 0.00 O ATOM 0 H SER A 10 5.300 5.275 6.274 1.00 0.00 H new ATOM 0 HA SER A 10 3.143 3.659 5.168 1.00 0.00 H new ATOM 0 HB2 SER A 10 3.570 2.207 7.130 1.00 0.00 H new ATOM 0 HB3 SER A 10 4.870 2.325 5.961 1.00 0.00 H new ATOM 0 HG SER A 10 4.774 3.891 8.364 1.00 0.00 H new ATOM 139 N LYS A 11 1.483 5.230 6.225 1.00 0.00 N ATOM 140 CA LYS A 11 0.404 6.060 6.711 1.00 0.00 C ATOM 141 C LYS A 11 -0.469 6.253 5.494 1.00 0.00 C ATOM 142 O LYS A 11 -1.692 6.141 5.562 1.00 0.00 O ATOM 143 CB LYS A 11 0.874 7.440 7.268 1.00 0.00 C ATOM 144 CG LYS A 11 -0.247 8.427 7.658 1.00 0.00 C ATOM 145 CD LYS A 11 0.291 9.720 8.294 1.00 0.00 C ATOM 146 CE LYS A 11 -0.795 10.771 8.573 1.00 0.00 C ATOM 147 NZ LYS A 11 -1.396 11.277 7.315 1.00 0.00 N ATOM 0 H LYS A 11 1.389 5.046 5.226 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.101 5.589 7.555 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.497 7.263 8.145 1.00 0.00 H new ATOM 0 HB3 LYS A 11 1.506 7.916 6.519 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.828 8.679 6.771 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.927 7.940 8.357 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.793 9.472 9.229 1.00 0.00 H new ATOM 0 HD3 LYS A 11 1.042 10.154 7.634 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.573 10.335 9.200 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.364 11.602 9.132 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.998 12.099 7.524 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.641 11.560 6.659 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.971 10.528 6.879 1.00 0.00 H new ATOM 161 N GLU A 12 0.193 6.551 4.336 1.00 0.00 N ATOM 162 CA GLU A 12 -0.297 6.838 2.999 1.00 0.00 C ATOM 163 C GLU A 12 -1.077 5.734 2.293 1.00 0.00 C ATOM 164 O GLU A 12 -1.991 6.001 1.514 1.00 0.00 O ATOM 165 CB GLU A 12 0.950 7.154 2.127 1.00 0.00 C ATOM 166 CG GLU A 12 0.712 8.184 1.016 1.00 0.00 C ATOM 167 CD GLU A 12 1.933 8.231 0.101 1.00 0.00 C ATOM 168 OE1 GLU A 12 2.127 7.248 -0.663 1.00 0.00 O ATOM 169 OE2 GLU A 12 2.682 9.244 0.150 1.00 0.00 O ATOM 0 H GLU A 12 1.212 6.595 4.347 1.00 0.00 H new ATOM 0 HA GLU A 12 -1.010 7.654 3.117 1.00 0.00 H new ATOM 0 HB2 GLU A 12 1.747 7.517 2.776 1.00 0.00 H new ATOM 0 HB3 GLU A 12 1.304 6.228 1.675 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -0.176 7.919 0.443 1.00 0.00 H new ATOM 0 HG3 GLU A 12 0.530 9.168 1.449 1.00 0.00 H new HETATM 176 N ABA A 13 -0.666 4.461 2.548 1.00 0.00 N HETATM 177 CA ABA A 13 -0.955 3.270 1.761 1.00 0.00 C HETATM 178 C ABA A 13 -2.149 2.475 2.253 1.00 0.00 C HETATM 179 O ABA A 13 -2.451 1.404 1.727 1.00 0.00 O HETATM 180 CB ABA A 13 0.274 2.334 1.745 1.00 0.00 C HETATM 181 CG ABA A 13 1.562 3.071 1.370 1.00 0.00 C HETATM 0 HG3 ABA A 13 1.752 3.864 2.094 1.00 0.00 H new HETATM 0 HG2 ABA A 13 1.456 3.505 0.376 1.00 0.00 H new HETATM 0 HG1 ABA A 13 2.396 2.370 1.373 1.00 0.00 H new HETATM 0 HB3 ABA A 13 0.102 1.524 1.036 1.00 0.00 H new HETATM 0 HB2 ABA A 13 0.393 1.877 2.728 1.00 0.00 H new HETATM 0 HA ABA A 13 -1.196 3.635 0.763 1.00 0.00 H new ATOM 189 N TRP A 14 -2.859 3.011 3.279 1.00 0.00 N ATOM 190 CA TRP A 14 -4.066 2.498 3.906 1.00 0.00 C ATOM 191 C TRP A 14 -5.321 2.855 3.134 1.00 0.00 C ATOM 192 O TRP A 14 -6.302 2.116 3.186 1.00 0.00 O ATOM 193 CB TRP A 14 -4.173 3.056 5.352 1.00 0.00 C ATOM 194 CG TRP A 14 -3.486 2.173 6.362 1.00 0.00 C ATOM 195 CD1 TRP A 14 -4.121 1.316 7.205 1.00 0.00 C ATOM 196 CD2 TRP A 14 -2.074 1.950 6.544 1.00 0.00 C ATOM 197 NE1 TRP A 14 -3.213 0.579 7.911 1.00 0.00 N ATOM 198 CE2 TRP A 14 -1.946 0.945 7.527 1.00 0.00 C ATOM 199 CE3 TRP A 14 -0.950 2.497 5.934 1.00 0.00 C ATOM 200 CZ2 TRP A 14 -0.699 0.480 7.926 1.00 0.00 C ATOM 201 CZ3 TRP A 14 0.306 2.003 6.311 1.00 0.00 C ATOM 202 CH2 TRP A 14 0.432 1.024 7.305 1.00 0.00 C ATOM 0 H TRP A 14 -2.562 3.886 3.712 1.00 0.00 H new ATOM 0 HA TRP A 14 -3.990 1.411 3.917 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -3.734 4.053 5.387 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -5.224 3.161 5.621 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -5.193 1.230 7.303 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -3.439 -0.128 8.610 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -1.042 3.278 5.193 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -0.605 -0.277 8.691 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 1.193 2.384 5.826 1.00 0.00 H new ATOM 0 HH2 TRP A 14 1.415 0.684 7.596 1.00 0.00 H new ATOM 213 N SER A 15 -5.302 3.998 2.389 1.00 0.00 N ATOM 214 CA SER A 15 -6.343 4.458 1.487 1.00 0.00 C ATOM 215 C SER A 15 -6.130 3.924 0.079 1.00 0.00 C ATOM 216 O SER A 15 -6.992 4.085 -0.776 1.00 0.00 O ATOM 217 CB SER A 15 -6.463 6.012 1.491 1.00 0.00 C ATOM 218 OG SER A 15 -5.219 6.668 1.251 1.00 0.00 O ATOM 0 H SER A 15 -4.510 4.640 2.420 1.00 0.00 H new ATOM 0 HA SER A 15 -7.289 4.059 1.853 1.00 0.00 H new ATOM 0 HB2 SER A 15 -7.181 6.317 0.730 1.00 0.00 H new ATOM 0 HB3 SER A 15 -6.860 6.338 2.453 1.00 0.00 H new ATOM 0 HG SER A 15 -5.353 7.639 1.263 1.00 0.00 H new ATOM 224 N VAL A 16 -4.961 3.273 -0.192 1.00 0.00 N ATOM 225 CA VAL A 16 -4.597 2.697 -1.477 1.00 0.00 C ATOM 226 C VAL A 16 -4.876 1.203 -1.465 1.00 0.00 C ATOM 227 O VAL A 16 -5.128 0.621 -2.516 1.00 0.00 O ATOM 228 CB VAL A 16 -3.140 2.998 -1.848 1.00 0.00 C ATOM 229 CG1 VAL A 16 -2.850 2.603 -3.311 1.00 0.00 C ATOM 230 CG2 VAL A 16 -2.858 4.505 -1.648 1.00 0.00 C ATOM 0 H VAL A 16 -4.238 3.142 0.516 1.00 0.00 H new ATOM 0 HA VAL A 16 -5.211 3.161 -2.249 1.00 0.00 H new ATOM 0 HB VAL A 16 -2.489 2.411 -1.200 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -1.810 2.827 -3.549 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -3.031 1.536 -3.443 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -3.504 3.167 -3.977 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -1.822 4.719 -1.912 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -3.523 5.087 -2.286 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -3.030 4.772 -0.605 1.00 0.00 H new ATOM 240 N CYS A 17 -4.883 0.540 -0.269 1.00 0.00 N ATOM 241 CA CYS A 17 -5.283 -0.852 -0.097 1.00 0.00 C ATOM 242 C CYS A 17 -6.795 -1.010 0.050 1.00 0.00 C ATOM 243 O CYS A 17 -7.322 -2.102 -0.147 1.00 0.00 O ATOM 244 CB CYS A 17 -4.598 -1.480 1.147 1.00 0.00 C ATOM 245 SG CYS A 17 -2.921 -2.074 0.787 1.00 0.00 S ATOM 0 H CYS A 17 -4.602 0.985 0.605 1.00 0.00 H new ATOM 0 HA CYS A 17 -4.964 -1.370 -1.001 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.555 -0.741 1.947 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -5.204 -2.309 1.512 1.00 0.00 H new ATOM 250 N GLN A 18 -7.512 0.088 0.417 1.00 0.00 N ATOM 251 CA GLN A 18 -8.931 0.150 0.695 1.00 0.00 C ATOM 252 C GLN A 18 -9.758 0.460 -0.543 1.00 0.00 C ATOM 253 O GLN A 18 -10.867 -0.049 -0.695 1.00 0.00 O ATOM 254 CB GLN A 18 -9.173 1.205 1.803 1.00 0.00 C ATOM 255 CG GLN A 18 -10.566 1.131 2.439 1.00 0.00 C ATOM 256 CD GLN A 18 -10.659 2.077 3.642 1.00 0.00 C ATOM 257 OE1 GLN A 18 -9.715 2.811 3.959 1.00 0.00 O ATOM 258 NE2 GLN A 18 -11.844 2.045 4.327 1.00 0.00 N ATOM 0 H GLN A 18 -7.064 0.998 0.527 1.00 0.00 H new ATOM 0 HA GLN A 18 -9.258 -0.833 1.034 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -8.422 1.078 2.582 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -9.030 2.200 1.381 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -11.323 1.396 1.701 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -10.774 0.109 2.756 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -12.592 1.421 4.024 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -11.979 2.645 5.140 1.00 0.00 H new ATOM 267 N ARG A 19 -9.216 1.311 -1.465 1.00 0.00 N ATOM 268 CA ARG A 19 -9.851 1.779 -2.697 1.00 0.00 C ATOM 269 C ARG A 19 -9.661 0.832 -3.867 1.00 0.00 C ATOM 270 O ARG A 19 -10.414 0.882 -4.838 1.00 0.00 O ATOM 271 CB ARG A 19 -9.314 3.176 -3.116 1.00 0.00 C ATOM 272 CG ARG A 19 -9.677 4.311 -2.138 1.00 0.00 C ATOM 273 CD ARG A 19 -10.972 5.071 -2.458 1.00 0.00 C ATOM 274 NE ARG A 19 -12.154 4.145 -2.366 1.00 0.00 N ATOM 275 CZ ARG A 19 -13.452 4.580 -2.353 1.00 0.00 C ATOM 276 NH1 ARG A 19 -13.748 5.913 -2.359 1.00 0.00 N ATOM 277 NH2 ARG A 19 -14.465 3.663 -2.334 1.00 0.00 N ATOM 0 H ARG A 19 -8.279 1.697 -1.346 1.00 0.00 H new ATOM 0 HA ARG A 19 -10.914 1.832 -2.464 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -8.229 3.123 -3.208 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -9.706 3.423 -4.103 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -9.761 3.890 -1.136 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -8.854 5.025 -2.116 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -11.096 5.901 -1.763 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -10.913 5.499 -3.459 1.00 0.00 H new ATOM 0 HE ARG A 19 -11.979 3.142 -2.310 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -12.996 6.602 -2.373 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -14.721 6.219 -2.349 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -14.250 2.666 -2.330 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -15.436 3.976 -2.324 1.00 0.00 H new ATOM 291 N LEU A 20 -8.632 -0.057 -3.785 1.00 0.00 N ATOM 292 CA LEU A 20 -8.290 -1.096 -4.741 1.00 0.00 C ATOM 293 C LEU A 20 -9.019 -2.364 -4.379 1.00 0.00 C ATOM 294 O LEU A 20 -9.854 -2.856 -5.138 1.00 0.00 O ATOM 295 CB LEU A 20 -6.762 -1.358 -4.732 1.00 0.00 C ATOM 296 CG LEU A 20 -5.971 -0.583 -5.809 1.00 0.00 C ATOM 297 CD1 LEU A 20 -6.197 -1.154 -7.223 1.00 0.00 C ATOM 298 CD2 LEU A 20 -6.168 0.946 -5.778 1.00 0.00 C ATOM 0 H LEU A 20 -7.992 -0.049 -2.991 1.00 0.00 H new ATOM 0 HA LEU A 20 -8.584 -0.770 -5.739 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -6.367 -1.095 -3.751 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -6.589 -2.425 -4.870 1.00 0.00 H new ATOM 0 HG LEU A 20 -4.926 -0.742 -5.543 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -5.620 -0.576 -7.945 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -5.875 -2.195 -7.251 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -7.256 -1.095 -7.474 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -5.575 1.405 -6.569 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -7.221 1.180 -5.932 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -5.847 1.335 -4.811 1.00 0.00 H new ATOM 310 N HIS A 21 -8.694 -2.906 -3.174 1.00 0.00 N ATOM 311 CA HIS A 21 -9.255 -4.113 -2.613 1.00 0.00 C ATOM 312 C HIS A 21 -10.283 -3.708 -1.577 1.00 0.00 C ATOM 313 O HIS A 21 -11.311 -3.124 -1.919 1.00 0.00 O ATOM 314 CB HIS A 21 -8.137 -5.016 -2.028 1.00 0.00 C ATOM 315 CG HIS A 21 -7.083 -5.320 -3.056 1.00 0.00 C ATOM 316 ND1 HIS A 21 -7.215 -6.250 -4.067 1.00 0.00 N ATOM 317 CD2 HIS A 21 -5.877 -4.722 -3.259 1.00 0.00 C ATOM 318 CE1 HIS A 21 -6.086 -6.172 -4.817 1.00 0.00 C ATOM 319 NE2 HIS A 21 -5.246 -5.259 -4.367 1.00 0.00 N ATOM 0 H HIS A 21 -8.002 -2.476 -2.560 1.00 0.00 H new ATOM 0 HA HIS A 21 -9.747 -4.709 -3.382 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -7.680 -4.522 -1.171 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -8.572 -5.947 -1.665 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -5.469 -3.936 -2.640 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -5.897 -6.788 -5.684 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -4.335 -5.006 -4.750 1.00 0.00 H new ATOM 327 N ASN A 22 -10.009 -4.022 -0.290 1.00 0.00 N ATOM 328 CA ASN A 22 -10.894 -3.785 0.835 1.00 0.00 C ATOM 329 C ASN A 22 -10.164 -4.236 2.081 1.00 0.00 C ATOM 330 O ASN A 22 -10.639 -5.108 2.807 1.00 0.00 O ATOM 331 CB ASN A 22 -12.332 -4.428 0.734 1.00 0.00 C ATOM 332 CG ASN A 22 -12.394 -5.844 0.111 1.00 0.00 C ATOM 333 OD1 ASN A 22 -12.779 -5.982 -1.057 1.00 0.00 O ATOM 334 ND2 ASN A 22 -12.038 -6.896 0.905 1.00 0.00 N ATOM 0 H ASN A 22 -9.131 -4.462 -0.014 1.00 0.00 H new ATOM 0 HA ASN A 22 -11.117 -2.718 0.854 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -12.761 -4.473 1.735 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -12.966 -3.764 0.146 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -12.083 -7.848 0.541 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -11.727 -6.730 1.862 1.00 0.00 H new ATOM 341 N THR A 23 -8.978 -3.639 2.378 1.00 0.00 N ATOM 342 CA THR A 23 -8.173 -4.034 3.521 1.00 0.00 C ATOM 343 C THR A 23 -7.515 -2.780 4.058 1.00 0.00 C ATOM 344 O THR A 23 -7.659 -1.695 3.495 1.00 0.00 O ATOM 345 CB THR A 23 -7.230 -5.212 3.206 1.00 0.00 C ATOM 346 OG1 THR A 23 -6.947 -6.001 4.350 1.00 0.00 O ATOM 347 CG2 THR A 23 -5.911 -4.822 2.513 1.00 0.00 C ATOM 0 H THR A 23 -8.574 -2.881 1.827 1.00 0.00 H new ATOM 0 HA THR A 23 -8.788 -4.454 4.317 1.00 0.00 H new ATOM 0 HB THR A 23 -7.799 -5.802 2.488 1.00 0.00 H new ATOM 0 HG1 THR A 23 -6.348 -6.735 4.101 1.00 0.00 H new ATOM 0 HG21 THR A 23 -5.316 -5.717 2.333 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.129 -4.335 1.563 1.00 0.00 H new ATOM 0 HG23 THR A 23 -5.353 -4.138 3.152 1.00 0.00 H new ATOM 355 N SER A 24 -6.807 -2.920 5.206 1.00 0.00 N ATOM 356 CA SER A 24 -6.239 -1.831 5.972 1.00 0.00 C ATOM 357 C SER A 24 -4.937 -2.341 6.551 1.00 0.00 C ATOM 358 O SER A 24 -4.577 -2.013 7.678 1.00 0.00 O ATOM 359 CB SER A 24 -7.209 -1.263 7.058 1.00 0.00 C ATOM 360 OG SER A 24 -7.768 -2.266 7.903 1.00 0.00 O ATOM 0 H SER A 24 -6.621 -3.833 5.621 1.00 0.00 H new ATOM 0 HA SER A 24 -6.059 -0.973 5.324 1.00 0.00 H new ATOM 0 HB2 SER A 24 -6.671 -0.541 7.672 1.00 0.00 H new ATOM 0 HB3 SER A 24 -8.017 -0.723 6.565 1.00 0.00 H new ATOM 0 HG SER A 24 -8.362 -1.847 8.560 1.00 0.00 H new ATOM 366 N ARG A 25 -4.204 -3.188 5.780 1.00 0.00 N ATOM 367 CA ARG A 25 -2.876 -3.665 6.100 1.00 0.00 C ATOM 368 C ARG A 25 -2.187 -3.658 4.765 1.00 0.00 C ATOM 369 O ARG A 25 -2.586 -4.337 3.820 1.00 0.00 O ATOM 370 CB ARG A 25 -2.784 -5.047 6.822 1.00 0.00 C ATOM 371 CG ARG A 25 -4.000 -5.974 6.645 1.00 0.00 C ATOM 372 CD ARG A 25 -5.026 -5.802 7.783 1.00 0.00 C ATOM 373 NE ARG A 25 -6.407 -5.994 7.233 1.00 0.00 N ATOM 374 CZ ARG A 25 -7.541 -5.882 7.992 1.00 0.00 C ATOM 375 NH1 ARG A 25 -7.465 -5.675 9.338 1.00 0.00 N ATOM 376 NH2 ARG A 25 -8.763 -5.964 7.388 1.00 0.00 N ATOM 0 H ARG A 25 -4.553 -3.556 4.895 1.00 0.00 H new ATOM 0 HA ARG A 25 -2.412 -3.026 6.851 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.898 -5.567 6.459 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -2.637 -4.871 7.887 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -4.480 -5.764 5.689 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -3.664 -7.011 6.613 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -4.833 -6.525 8.575 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -4.933 -4.811 8.227 1.00 0.00 H new ATOM 0 HE ARG A 25 -6.507 -6.219 6.243 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -6.555 -5.602 9.792 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -8.319 -5.594 9.890 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -8.825 -6.107 6.380 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -9.614 -5.882 7.945 1.00 0.00 H new ATOM 390 N GLY A 26 -1.131 -2.822 4.691 1.00 0.00 N ATOM 391 CA GLY A 26 -0.389 -2.513 3.498 1.00 0.00 C ATOM 392 C GLY A 26 0.455 -1.326 3.818 1.00 0.00 C ATOM 393 O GLY A 26 -0.038 -0.325 4.332 1.00 0.00 O ATOM 0 H GLY A 26 -0.773 -2.332 5.511 1.00 0.00 H new ATOM 0 HA2 GLY A 26 0.229 -3.358 3.196 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -1.062 -2.298 2.668 1.00 0.00 H new ATOM 397 N LYS A 27 1.775 -1.431 3.509 1.00 0.00 N ATOM 398 CA LYS A 27 2.823 -0.475 3.791 1.00 0.00 C ATOM 399 C LYS A 27 3.461 -0.218 2.450 1.00 0.00 C ATOM 400 O LYS A 27 2.777 -0.233 1.429 1.00 0.00 O ATOM 401 CB LYS A 27 3.869 -1.022 4.807 1.00 0.00 C ATOM 402 CG LYS A 27 3.241 -1.509 6.123 1.00 0.00 C ATOM 403 CD LYS A 27 4.278 -1.940 7.171 1.00 0.00 C ATOM 404 CE LYS A 27 3.649 -2.524 8.446 1.00 0.00 C ATOM 405 NZ LYS A 27 2.790 -1.531 9.133 1.00 0.00 N ATOM 0 H LYS A 27 2.136 -2.252 3.023 1.00 0.00 H new ATOM 0 HA LYS A 27 2.426 0.428 4.255 1.00 0.00 H new ATOM 0 HB2 LYS A 27 4.416 -1.845 4.347 1.00 0.00 H new ATOM 0 HB3 LYS A 27 4.595 -0.240 5.027 1.00 0.00 H new ATOM 0 HG2 LYS A 27 2.624 -0.712 6.539 1.00 0.00 H new ATOM 0 HG3 LYS A 27 2.578 -2.348 5.912 1.00 0.00 H new ATOM 0 HD2 LYS A 27 4.943 -2.682 6.730 1.00 0.00 H new ATOM 0 HD3 LYS A 27 4.893 -1.080 7.438 1.00 0.00 H new ATOM 0 HE2 LYS A 27 3.058 -3.403 8.191 1.00 0.00 H new ATOM 0 HE3 LYS A 27 4.437 -2.855 9.123 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 2.436 -1.935 10.024 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 3.344 -0.675 9.337 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 1.986 -1.285 8.521 1.00 0.00 H new ATOM 419 N CYS A 28 4.797 0.014 2.416 1.00 0.00 N ATOM 420 CA CYS A 28 5.526 0.210 1.184 1.00 0.00 C ATOM 421 C CYS A 28 6.956 -0.177 1.407 1.00 0.00 C ATOM 422 O CYS A 28 7.366 -0.486 2.525 1.00 0.00 O ATOM 423 CB CYS A 28 5.376 1.651 0.618 1.00 0.00 C ATOM 424 SG CYS A 28 5.834 3.087 1.631 1.00 0.00 S ATOM 0 H CYS A 28 5.379 0.066 3.252 1.00 0.00 H new ATOM 0 HA CYS A 28 5.099 -0.433 0.414 1.00 0.00 H new ATOM 0 HB2 CYS A 28 5.966 1.701 -0.297 1.00 0.00 H new ATOM 0 HB3 CYS A 28 4.332 1.778 0.332 1.00 0.00 H new ATOM 429 N MET A 29 7.755 -0.165 0.300 1.00 0.00 N ATOM 430 CA MET A 29 9.147 -0.552 0.234 1.00 0.00 C ATOM 431 C MET A 29 9.990 0.702 0.330 1.00 0.00 C ATOM 432 O MET A 29 9.870 1.452 1.299 1.00 0.00 O ATOM 433 CB MET A 29 9.407 -1.406 -1.037 1.00 0.00 C ATOM 434 CG MET A 29 10.623 -2.340 -0.924 1.00 0.00 C ATOM 435 SD MET A 29 10.934 -3.302 -2.436 1.00 0.00 S ATOM 436 CE MET A 29 12.410 -4.145 -1.795 1.00 0.00 C ATOM 0 H MET A 29 7.399 0.136 -0.607 1.00 0.00 H new ATOM 0 HA MET A 29 9.427 -1.194 1.069 1.00 0.00 H new ATOM 0 HB2 MET A 29 8.521 -2.004 -1.248 1.00 0.00 H new ATOM 0 HB3 MET A 29 9.551 -0.739 -1.887 1.00 0.00 H new ATOM 0 HG2 MET A 29 11.507 -1.747 -0.691 1.00 0.00 H new ATOM 0 HG3 MET A 29 10.470 -3.026 -0.091 1.00 0.00 H new ATOM 0 HE1 MET A 29 12.806 -4.816 -2.557 1.00 0.00 H new ATOM 0 HE2 MET A 29 13.167 -3.405 -1.534 1.00 0.00 H new ATOM 0 HE3 MET A 29 12.144 -4.720 -0.908 1.00 0.00 H new ATOM 446 N ASN A 30 10.851 0.978 -0.683 1.00 0.00 N ATOM 447 CA ASN A 30 11.657 2.185 -0.797 1.00 0.00 C ATOM 448 C ASN A 30 10.910 3.338 -1.454 1.00 0.00 C ATOM 449 O ASN A 30 11.036 4.485 -1.027 1.00 0.00 O ATOM 450 CB ASN A 30 13.056 1.926 -1.451 1.00 0.00 C ATOM 451 CG ASN A 30 13.008 1.353 -2.887 1.00 0.00 C ATOM 452 OD1 ASN A 30 12.556 0.224 -3.107 1.00 0.00 O ATOM 453 ND2 ASN A 30 13.504 2.164 -3.871 1.00 0.00 N ATOM 0 H ASN A 30 10.996 0.334 -1.461 1.00 0.00 H new ATOM 0 HA ASN A 30 11.857 2.500 0.227 1.00 0.00 H new ATOM 0 HB2 ASN A 30 13.612 2.863 -1.468 1.00 0.00 H new ATOM 0 HB3 ASN A 30 13.614 1.236 -0.819 1.00 0.00 H new ATOM 0 HD21 ASN A 30 13.512 1.844 -4.840 1.00 0.00 H new ATOM 0 HD22 ASN A 30 13.866 3.088 -3.636 1.00 0.00 H new ATOM 460 N LYS A 31 10.147 3.037 -2.534 1.00 0.00 N ATOM 461 CA LYS A 31 9.605 4.022 -3.449 1.00 0.00 C ATOM 462 C LYS A 31 8.242 3.672 -3.991 1.00 0.00 C ATOM 463 O LYS A 31 7.707 4.481 -4.746 1.00 0.00 O ATOM 464 CB LYS A 31 10.540 4.261 -4.672 1.00 0.00 C ATOM 465 CG LYS A 31 11.764 5.141 -4.363 1.00 0.00 C ATOM 466 CD LYS A 31 11.487 6.590 -3.912 1.00 0.00 C ATOM 467 CE LYS A 31 11.050 7.566 -5.019 1.00 0.00 C ATOM 468 NZ LYS A 31 9.649 7.353 -5.456 1.00 0.00 N ATOM 0 H LYS A 31 9.898 2.079 -2.781 1.00 0.00 H new ATOM 0 HA LYS A 31 9.522 4.922 -2.840 1.00 0.00 H new ATOM 0 HB2 LYS A 31 10.884 3.297 -5.047 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.963 4.727 -5.471 1.00 0.00 H new ATOM 0 HG2 LYS A 31 12.347 4.649 -3.584 1.00 0.00 H new ATOM 0 HG3 LYS A 31 12.389 5.177 -5.255 1.00 0.00 H new ATOM 0 HD2 LYS A 31 10.712 6.570 -3.146 1.00 0.00 H new ATOM 0 HD3 LYS A 31 12.389 6.983 -3.443 1.00 0.00 H new ATOM 0 HE2 LYS A 31 11.162 8.589 -4.659 1.00 0.00 H new ATOM 0 HE3 LYS A 31 11.714 7.455 -5.877 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 9.228 8.264 -5.727 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 9.634 6.708 -6.272 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 9.101 6.937 -4.676 1.00 0.00 H new ATOM 482 N LYS A 32 7.619 2.503 -3.673 1.00 0.00 N ATOM 483 CA LYS A 32 6.324 2.190 -4.240 1.00 0.00 C ATOM 484 C LYS A 32 5.523 1.450 -3.226 1.00 0.00 C ATOM 485 O LYS A 32 6.061 0.711 -2.404 1.00 0.00 O ATOM 486 CB LYS A 32 6.355 1.444 -5.589 1.00 0.00 C ATOM 487 CG LYS A 32 6.826 -0.013 -5.539 1.00 0.00 C ATOM 488 CD LYS A 32 6.902 -0.623 -6.939 1.00 0.00 C ATOM 489 CE LYS A 32 5.796 -1.654 -7.203 1.00 0.00 C ATOM 490 NZ LYS A 32 5.887 -2.208 -8.573 1.00 0.00 N ATOM 0 H LYS A 32 7.998 1.796 -3.044 1.00 0.00 H new ATOM 0 HA LYS A 32 5.855 3.143 -4.486 1.00 0.00 H new ATOM 0 HB2 LYS A 32 5.353 1.467 -6.018 1.00 0.00 H new ATOM 0 HB3 LYS A 32 7.006 1.992 -6.270 1.00 0.00 H new ATOM 0 HG2 LYS A 32 7.806 -0.064 -5.065 1.00 0.00 H new ATOM 0 HG3 LYS A 32 6.143 -0.597 -4.923 1.00 0.00 H new ATOM 0 HD2 LYS A 32 6.834 0.173 -7.681 1.00 0.00 H new ATOM 0 HD3 LYS A 32 7.874 -1.099 -7.070 1.00 0.00 H new ATOM 0 HE2 LYS A 32 5.870 -2.463 -6.476 1.00 0.00 H new ATOM 0 HE3 LYS A 32 4.821 -1.188 -7.062 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 5.125 -2.901 -8.718 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 5.791 -1.438 -9.266 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 6.808 -2.674 -8.698 1.00 0.00 H new HETATM 504 N ABA A 33 4.174 1.623 -3.320 1.00 0.00 N HETATM 505 CA ABA A 33 3.121 1.127 -2.469 1.00 0.00 C HETATM 506 C ABA A 33 2.909 -0.352 -2.674 1.00 0.00 C HETATM 507 O ABA A 33 3.051 -0.865 -3.782 1.00 0.00 O HETATM 508 CB ABA A 33 1.835 1.932 -2.771 1.00 0.00 C HETATM 509 CG ABA A 33 0.692 1.670 -1.797 1.00 0.00 C HETATM 0 HG3 ABA A 33 1.006 1.936 -0.788 1.00 0.00 H new HETATM 0 HG2 ABA A 33 0.423 0.614 -1.827 1.00 0.00 H new HETATM 0 HG1 ABA A 33 -0.171 2.273 -2.079 1.00 0.00 H new HETATM 0 HB3 ABA A 33 1.499 1.694 -3.780 1.00 0.00 H new HETATM 0 HB2 ABA A 33 2.073 2.995 -2.757 1.00 0.00 H new HETATM 0 HA ABA A 33 3.395 1.259 -1.422 1.00 0.00 H new ATOM 517 N ARG A 34 2.592 -1.066 -1.571 1.00 0.00 N ATOM 518 CA ARG A 34 2.423 -2.496 -1.550 1.00 0.00 C ATOM 519 C ARG A 34 1.217 -2.743 -0.684 1.00 0.00 C ATOM 520 O ARG A 34 0.659 -1.812 -0.101 1.00 0.00 O ATOM 521 CB ARG A 34 3.708 -3.202 -1.044 1.00 0.00 C ATOM 522 CG ARG A 34 3.876 -4.640 -1.556 1.00 0.00 C ATOM 523 CD ARG A 34 5.322 -5.129 -1.425 1.00 0.00 C ATOM 524 NE ARG A 34 5.407 -6.533 -1.954 1.00 0.00 N ATOM 525 CZ ARG A 34 6.586 -7.227 -2.024 1.00 0.00 C ATOM 526 NH1 ARG A 34 7.751 -6.677 -1.572 1.00 0.00 N ATOM 527 NH2 ARG A 34 6.595 -8.483 -2.559 1.00 0.00 N ATOM 0 H ARG A 34 2.448 -0.632 -0.659 1.00 0.00 H new ATOM 0 HA ARG A 34 2.261 -2.914 -2.543 1.00 0.00 H new ATOM 0 HB2 ARG A 34 4.575 -2.616 -1.348 1.00 0.00 H new ATOM 0 HB3 ARG A 34 3.698 -3.215 0.046 1.00 0.00 H new ATOM 0 HG2 ARG A 34 3.217 -5.304 -0.997 1.00 0.00 H new ATOM 0 HG3 ARG A 34 3.569 -4.691 -2.601 1.00 0.00 H new ATOM 0 HD2 ARG A 34 5.994 -4.475 -1.981 1.00 0.00 H new ATOM 0 HD3 ARG A 34 5.638 -5.099 -0.382 1.00 0.00 H new ATOM 0 HE ARG A 34 4.552 -6.988 -2.274 1.00 0.00 H new ATOM 0 HH11 ARG A 34 7.751 -5.737 -1.176 1.00 0.00 H new ATOM 0 HH12 ARG A 34 8.621 -7.206 -1.631 1.00 0.00 H new ATOM 0 HH21 ARG A 34 5.729 -8.897 -2.903 1.00 0.00 H new ATOM 0 HH22 ARG A 34 7.468 -9.007 -2.615 1.00 0.00 H new ATOM 541 N CYS A 35 0.769 -4.017 -0.600 1.00 0.00 N ATOM 542 CA CYS A 35 -0.413 -4.404 0.122 1.00 0.00 C ATOM 543 C CYS A 35 -0.079 -5.751 0.685 1.00 0.00 C ATOM 544 O CYS A 35 0.562 -6.581 0.042 1.00 0.00 O ATOM 545 CB CYS A 35 -1.710 -4.396 -0.734 1.00 0.00 C ATOM 546 SG CYS A 35 -3.200 -4.021 0.246 1.00 0.00 S ATOM 0 H CYS A 35 1.244 -4.801 -1.048 1.00 0.00 H new ATOM 0 HA CYS A 35 -0.656 -3.683 0.903 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.610 -3.659 -1.531 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.830 -5.368 -1.212 1.00 0.00 H new ATOM 551 N TYR A 36 -0.486 -5.942 1.954 1.00 0.00 N ATOM 552 CA TYR A 36 0.008 -6.964 2.847 1.00 0.00 C ATOM 553 C TYR A 36 -1.201 -7.543 3.536 1.00 0.00 C ATOM 554 O TYR A 36 -1.407 -7.350 4.732 1.00 0.00 O ATOM 555 CB TYR A 36 0.990 -6.335 3.881 1.00 0.00 C ATOM 556 CG TYR A 36 2.379 -6.133 3.318 1.00 0.00 C ATOM 557 CD1 TYR A 36 3.134 -7.214 2.827 1.00 0.00 C ATOM 558 CD2 TYR A 36 2.975 -4.859 3.350 1.00 0.00 C ATOM 559 CE1 TYR A 36 4.452 -7.024 2.387 1.00 0.00 C ATOM 560 CE2 TYR A 36 4.287 -4.662 2.905 1.00 0.00 C ATOM 561 CZ TYR A 36 5.033 -5.751 2.436 1.00 0.00 C ATOM 562 OH TYR A 36 6.379 -5.567 2.045 1.00 0.00 O ATOM 0 H TYR A 36 -1.199 -5.355 2.387 1.00 0.00 H new ATOM 0 HA TYR A 36 0.556 -7.739 2.311 1.00 0.00 H new ATOM 0 HB2 TYR A 36 0.594 -5.376 4.215 1.00 0.00 H new ATOM 0 HB3 TYR A 36 1.048 -6.978 4.759 1.00 0.00 H new ATOM 0 HD1 TYR A 36 2.694 -8.200 2.789 1.00 0.00 H new ATOM 0 HD2 TYR A 36 2.410 -4.018 3.725 1.00 0.00 H new ATOM 0 HE1 TYR A 36 5.020 -7.861 2.010 1.00 0.00 H new ATOM 0 HE2 TYR A 36 4.723 -3.674 2.923 1.00 0.00 H new ATOM 0 HH TYR A 36 6.621 -4.622 2.140 1.00 0.00 H new ATOM 572 N SER A 37 -2.034 -8.290 2.766 1.00 0.00 N ATOM 573 CA SER A 37 -3.245 -8.938 3.231 1.00 0.00 C ATOM 574 C SER A 37 -2.894 -10.243 3.965 1.00 0.00 C ATOM 575 O SER A 37 -2.257 -11.125 3.330 1.00 0.00 O ATOM 576 CB SER A 37 -4.206 -9.290 2.071 1.00 0.00 C ATOM 577 OG SER A 37 -4.604 -8.115 1.376 1.00 0.00 O ATOM 578 OXT SER A 37 -3.258 -10.365 5.166 1.00 0.00 O ATOM 0 H SER A 37 -1.857 -8.451 1.774 1.00 0.00 H new ATOM 0 HA SER A 37 -3.741 -8.232 3.897 1.00 0.00 H new ATOM 0 HB2 SER A 37 -3.716 -9.978 1.382 1.00 0.00 H new ATOM 0 HB3 SER A 37 -5.085 -9.803 2.462 1.00 0.00 H new ATOM 0 HG SER A 37 -5.210 -8.357 0.645 1.00 0.00 H new TER 584 SER A 37