USER MOD reduce.3.24.130724 H: found=0, std=0, add=370, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 367 hydrogens (0 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 Single : A 1 GLY N :NH3+ -117:sc= -0.132 (180deg=-3.36!) USER MOD Single : A 2 LYS NZ :NH3+ -111:sc= -3.33! (180deg=-8.56!) USER MOD Single : A 3 LYS NZ :NH3+ -173:sc= -0.599 (180deg=-0.823) USER MOD Single : A 4 LYS NZ :NH3+ 165:sc= -0.016 (180deg=-0.243) USER MOD Single : A 8 LYS NZ :NH3+ 171:sc= -0.601 (180deg=-0.844) USER MOD Single : A 10 TYR OH : rot 180:sc= -0.0932 USER MOD Single : A 14 LYS NZ :NH3+ 166:sc= -0.0026 (180deg=-0.131) USER MOD Single : A 18 THR OG1 : rot 1:sc= 0.385! USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 MET CE :methyl -165:sc= 0 (180deg=-0.433) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 ASN :FLIP amide:sc= -0.106 F(o=-0.84,f=-0.11) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -13.471 -5.854 -21.357 1.00 0.00 N ATOM 2 CA GLY A 1 -12.031 -6.174 -21.153 1.00 0.00 C ATOM 3 C GLY A 1 -11.630 -5.826 -19.723 1.00 0.00 C ATOM 4 O GLY A 1 -10.876 -4.882 -19.492 1.00 0.00 O ATOM 0 H1 GLY A 1 -13.994 -6.728 -21.569 1.00 0.00 H new ATOM 0 H2 GLY A 1 -13.856 -5.421 -20.494 1.00 0.00 H new ATOM 0 H3 GLY A 1 -13.570 -5.190 -22.151 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -11.852 -7.232 -21.345 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -11.419 -5.614 -21.860 1.00 0.00 H new ATOM 7 N LYS A 2 -12.138 -6.597 -18.768 1.00 0.00 N ATOM 8 CA LYS A 2 -11.827 -6.363 -17.362 1.00 0.00 C ATOM 9 C LYS A 2 -12.179 -4.933 -16.964 1.00 0.00 C ATOM 10 O LYS A 2 -11.901 -4.506 -15.843 1.00 0.00 O ATOM 11 CB LYS A 2 -10.339 -6.613 -17.108 1.00 0.00 C ATOM 12 CG LYS A 2 -9.989 -8.056 -17.478 1.00 0.00 C ATOM 13 CD LYS A 2 -9.847 -8.889 -16.203 1.00 0.00 C ATOM 14 CE LYS A 2 -9.666 -10.362 -16.573 1.00 0.00 C ATOM 15 NZ LYS A 2 -11.001 -11.020 -16.663 1.00 0.00 N ATOM 0 H LYS A 2 -12.763 -7.385 -18.939 1.00 0.00 H new ATOM 0 HA LYS A 2 -12.420 -7.051 -16.760 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -9.738 -5.920 -17.697 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -10.103 -6.428 -16.060 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -10.766 -8.478 -18.116 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -9.060 -8.082 -18.047 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -8.993 -8.541 -15.622 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -10.730 -8.767 -15.576 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -9.142 -10.447 -17.525 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -9.052 -10.863 -15.825 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -11.109 -11.694 -15.879 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -11.748 -10.299 -16.605 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -11.078 -11.526 -17.568 1.00 0.00 H new ATOM 29 N LYS A 3 -12.791 -4.199 -17.886 1.00 0.00 N ATOM 30 CA LYS A 3 -13.172 -2.817 -17.618 1.00 0.00 C ATOM 31 C LYS A 3 -14.412 -2.764 -16.729 1.00 0.00 C ATOM 32 O LYS A 3 -15.005 -1.702 -16.542 1.00 0.00 O ATOM 33 CB LYS A 3 -13.449 -2.085 -18.932 1.00 0.00 C ATOM 34 CG LYS A 3 -12.134 -1.887 -19.691 1.00 0.00 C ATOM 35 CD LYS A 3 -12.322 -2.286 -21.157 1.00 0.00 C ATOM 36 CE LYS A 3 -11.001 -2.103 -21.909 1.00 0.00 C ATOM 37 NZ LYS A 3 -10.403 -3.437 -22.194 1.00 0.00 N ATOM 0 H LYS A 3 -13.033 -4.534 -18.819 1.00 0.00 H new ATOM 0 HA LYS A 3 -12.348 -2.328 -17.099 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -14.150 -2.658 -19.540 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -13.915 -1.120 -18.732 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -11.817 -0.846 -19.625 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -11.347 -2.489 -19.238 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -12.650 -3.323 -21.224 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -13.101 -1.676 -21.614 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -11.172 -1.563 -22.840 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -10.312 -1.503 -21.315 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -9.453 -3.312 -22.597 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -10.336 -3.983 -21.311 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -11.003 -3.948 -22.873 1.00 0.00 H new ATOM 51 N LYS A 4 -14.794 -3.917 -16.186 1.00 0.00 N ATOM 52 CA LYS A 4 -15.964 -3.997 -15.315 1.00 0.00 C ATOM 53 C LYS A 4 -15.580 -4.548 -13.948 1.00 0.00 C ATOM 54 O LYS A 4 -16.385 -4.539 -13.016 1.00 0.00 O ATOM 55 CB LYS A 4 -17.022 -4.907 -15.939 1.00 0.00 C ATOM 56 CG LYS A 4 -16.346 -6.140 -16.541 1.00 0.00 C ATOM 57 CD LYS A 4 -16.174 -5.947 -18.049 1.00 0.00 C ATOM 58 CE LYS A 4 -15.429 -7.146 -18.635 1.00 0.00 C ATOM 59 NZ LYS A 4 -16.296 -8.356 -18.559 1.00 0.00 N ATOM 0 H LYS A 4 -14.313 -4.805 -16.332 1.00 0.00 H new ATOM 0 HA LYS A 4 -16.366 -2.991 -15.196 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -17.747 -5.210 -15.184 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -17.571 -4.368 -16.711 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -15.375 -6.300 -16.072 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -16.946 -7.029 -16.344 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -17.148 -5.842 -18.526 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -15.621 -5.029 -18.248 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -15.155 -6.946 -19.671 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -14.502 -7.315 -18.087 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -15.908 -9.100 -19.173 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -16.329 -8.699 -17.578 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -17.257 -8.114 -18.873 1.00 0.00 H new ATOM 73 N CYS A 5 -14.349 -5.035 -13.836 1.00 0.00 N ATOM 74 CA CYS A 5 -13.871 -5.594 -12.578 1.00 0.00 C ATOM 75 C CYS A 5 -12.468 -5.089 -12.265 1.00 0.00 C ATOM 76 O CYS A 5 -12.253 -3.888 -12.100 1.00 0.00 O ATOM 77 CB CYS A 5 -13.862 -7.122 -12.660 1.00 0.00 C ATOM 78 SG CYS A 5 -12.857 -7.643 -14.071 1.00 0.00 S ATOM 0 H CYS A 5 -13.669 -5.054 -14.596 1.00 0.00 H new ATOM 0 HA CYS A 5 -14.542 -5.276 -11.780 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -13.461 -7.544 -11.738 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -14.880 -7.497 -12.766 1.00 0.00 H new ATOM 83 N ILE A 6 -11.521 -6.016 -12.180 1.00 0.00 N ATOM 84 CA ILE A 6 -10.137 -5.665 -11.880 1.00 0.00 C ATOM 85 C ILE A 6 -9.196 -6.257 -12.926 1.00 0.00 C ATOM 86 O ILE A 6 -9.624 -7.013 -13.798 1.00 0.00 O ATOM 87 CB ILE A 6 -9.764 -6.173 -10.481 1.00 0.00 C ATOM 88 CG1 ILE A 6 -10.108 -7.663 -10.343 1.00 0.00 C ATOM 89 CG2 ILE A 6 -10.561 -5.399 -9.431 1.00 0.00 C ATOM 90 CD1 ILE A 6 -9.150 -8.523 -11.176 1.00 0.00 C ATOM 0 H ILE A 6 -11.685 -7.014 -12.314 1.00 0.00 H new ATOM 0 HA ILE A 6 -10.036 -4.580 -11.904 1.00 0.00 H new ATOM 0 HB ILE A 6 -8.693 -6.029 -10.335 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -10.051 -7.958 -9.295 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -11.134 -7.835 -10.668 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -10.297 -5.758 -8.436 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -10.327 -4.337 -9.507 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -11.627 -5.549 -9.600 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -9.413 -9.575 -11.063 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -9.227 -8.241 -12.226 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -8.128 -8.366 -10.832 1.00 0.00 H new ATOM 102 N ALA A 7 -7.917 -5.904 -12.832 1.00 0.00 N ATOM 103 CA ALA A 7 -6.919 -6.403 -13.775 1.00 0.00 C ATOM 104 C ALA A 7 -5.911 -7.301 -13.065 1.00 0.00 C ATOM 105 O ALA A 7 -5.118 -7.990 -13.706 1.00 0.00 O ATOM 106 CB ALA A 7 -6.188 -5.230 -14.429 1.00 0.00 C ATOM 0 H ALA A 7 -7.548 -5.278 -12.117 1.00 0.00 H new ATOM 0 HA ALA A 7 -7.430 -6.986 -14.541 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -5.445 -5.610 -15.131 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -6.905 -4.606 -14.962 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -5.691 -4.637 -13.661 1.00 0.00 H new ATOM 112 N LYS A 8 -5.950 -7.286 -11.737 1.00 0.00 N ATOM 113 CA LYS A 8 -5.035 -8.101 -10.945 1.00 0.00 C ATOM 114 C LYS A 8 -5.188 -9.575 -11.301 1.00 0.00 C ATOM 115 O LYS A 8 -4.258 -10.365 -11.136 1.00 0.00 O ATOM 116 CB LYS A 8 -5.321 -7.906 -9.456 1.00 0.00 C ATOM 117 CG LYS A 8 -5.161 -6.428 -9.095 1.00 0.00 C ATOM 118 CD LYS A 8 -5.948 -6.134 -7.819 1.00 0.00 C ATOM 119 CE LYS A 8 -5.544 -4.763 -7.271 1.00 0.00 C ATOM 120 NZ LYS A 8 -6.622 -4.248 -6.382 1.00 0.00 N ATOM 0 H LYS A 8 -6.600 -6.723 -11.189 1.00 0.00 H new ATOM 0 HA LYS A 8 -4.015 -7.788 -11.165 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -6.331 -8.241 -9.222 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -4.638 -8.513 -8.861 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.108 -6.189 -8.950 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -5.521 -5.801 -9.911 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -7.018 -6.153 -8.027 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -5.754 -6.906 -7.074 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -4.608 -4.842 -6.718 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -5.371 -4.067 -8.092 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -6.288 -3.394 -5.891 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -7.460 -4.014 -6.952 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -6.871 -4.975 -5.682 1.00 0.00 H new ATOM 134 N ASP A 9 -6.368 -9.934 -11.789 1.00 0.00 N ATOM 135 CA ASP A 9 -6.644 -11.315 -12.168 1.00 0.00 C ATOM 136 C ASP A 9 -6.682 -12.210 -10.932 1.00 0.00 C ATOM 137 O ASP A 9 -7.731 -12.746 -10.574 1.00 0.00 O ATOM 138 CB ASP A 9 -5.569 -11.818 -13.133 1.00 0.00 C ATOM 139 CG ASP A 9 -5.126 -10.685 -14.053 1.00 0.00 C ATOM 140 OD1 ASP A 9 -5.989 -10.016 -14.595 1.00 0.00 O ATOM 141 OD2 ASP A 9 -3.929 -10.505 -14.202 1.00 0.00 O ATOM 0 H ASP A 9 -7.147 -9.292 -11.932 1.00 0.00 H new ATOM 0 HA ASP A 9 -7.616 -11.351 -12.660 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -4.715 -12.199 -12.573 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -5.958 -12.647 -13.724 1.00 0.00 H new ATOM 146 N TYR A 10 -5.532 -12.366 -10.287 1.00 0.00 N ATOM 147 CA TYR A 10 -5.444 -13.196 -9.091 1.00 0.00 C ATOM 148 C TYR A 10 -4.592 -12.509 -8.027 1.00 0.00 C ATOM 149 O TYR A 10 -3.833 -11.587 -8.328 1.00 0.00 O ATOM 150 CB TYR A 10 -4.832 -14.553 -9.443 1.00 0.00 C ATOM 151 CG TYR A 10 -5.855 -15.395 -10.169 1.00 0.00 C ATOM 152 CD1 TYR A 10 -6.139 -15.147 -11.517 1.00 0.00 C ATOM 153 CD2 TYR A 10 -6.518 -16.426 -9.493 1.00 0.00 C ATOM 154 CE1 TYR A 10 -7.085 -15.930 -12.189 1.00 0.00 C ATOM 155 CE2 TYR A 10 -7.465 -17.208 -10.164 1.00 0.00 C ATOM 156 CZ TYR A 10 -7.749 -16.960 -11.512 1.00 0.00 C ATOM 157 OH TYR A 10 -8.682 -17.732 -12.174 1.00 0.00 O ATOM 0 H TYR A 10 -4.653 -11.932 -10.569 1.00 0.00 H new ATOM 0 HA TYR A 10 -6.449 -13.344 -8.696 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -3.950 -14.415 -10.068 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -4.504 -15.062 -8.537 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -5.628 -14.351 -12.039 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -6.299 -16.618 -8.453 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -7.303 -15.740 -13.230 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -7.977 -18.003 -9.642 1.00 0.00 H new ATOM 0 HH TYR A 10 -9.048 -18.402 -11.559 1.00 0.00 H new ATOM 167 N GLY A 11 -4.722 -12.963 -6.785 1.00 0.00 N ATOM 168 CA GLY A 11 -3.955 -12.382 -5.688 1.00 0.00 C ATOM 169 C GLY A 11 -4.795 -11.380 -4.900 1.00 0.00 C ATOM 170 O GLY A 11 -5.957 -11.639 -4.590 1.00 0.00 O ATOM 0 H GLY A 11 -5.345 -13.724 -6.514 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -3.609 -13.173 -5.023 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -3.068 -11.887 -6.083 1.00 0.00 H new ATOM 174 N ARG A 12 -4.195 -10.237 -4.579 1.00 0.00 N ATOM 175 CA ARG A 12 -4.892 -9.200 -3.823 1.00 0.00 C ATOM 176 C ARG A 12 -6.342 -9.074 -4.284 1.00 0.00 C ATOM 177 O ARG A 12 -6.611 -8.624 -5.397 1.00 0.00 O ATOM 178 CB ARG A 12 -4.184 -7.855 -4.003 1.00 0.00 C ATOM 179 CG ARG A 12 -2.692 -8.015 -3.706 1.00 0.00 C ATOM 180 CD ARG A 12 -1.886 -7.726 -4.973 1.00 0.00 C ATOM 181 NE ARG A 12 -2.332 -8.588 -6.061 1.00 0.00 N ATOM 182 CZ ARG A 12 -1.798 -8.494 -7.275 1.00 0.00 C ATOM 183 NH1 ARG A 12 -2.213 -9.278 -8.233 1.00 0.00 N ATOM 184 NH2 ARG A 12 -0.859 -7.619 -7.509 1.00 0.00 N ATOM 0 H ARG A 12 -3.233 -10.006 -4.829 1.00 0.00 H new ATOM 0 HA ARG A 12 -4.881 -9.482 -2.770 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -4.325 -7.492 -5.021 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -4.620 -7.111 -3.336 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -2.394 -7.334 -2.909 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -2.487 -9.026 -3.354 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -2.003 -6.680 -5.257 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -0.825 -7.888 -4.783 1.00 0.00 H new ATOM 0 HE ARG A 12 -3.066 -9.275 -5.888 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -2.947 -9.962 -8.050 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -1.803 -9.206 -9.164 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -0.534 -7.007 -6.761 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -0.450 -7.547 -8.440 1.00 0.00 H new ATOM 198 N CYS A 13 -7.271 -9.470 -3.420 1.00 0.00 N ATOM 199 CA CYS A 13 -8.690 -9.392 -3.751 1.00 0.00 C ATOM 200 C CYS A 13 -9.519 -9.107 -2.504 1.00 0.00 C ATOM 201 O CYS A 13 -9.159 -9.517 -1.401 1.00 0.00 O ATOM 202 CB CYS A 13 -9.153 -10.706 -4.381 1.00 0.00 C ATOM 203 SG CYS A 13 -8.798 -12.078 -3.254 1.00 0.00 S ATOM 0 H CYS A 13 -7.070 -9.845 -2.493 1.00 0.00 H new ATOM 0 HA CYS A 13 -8.831 -8.577 -4.461 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -10.221 -10.663 -4.593 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -8.646 -10.863 -5.333 1.00 0.00 H new ATOM 208 N LYS A 14 -10.631 -8.403 -2.686 1.00 0.00 N ATOM 209 CA LYS A 14 -11.504 -8.074 -1.566 1.00 0.00 C ATOM 210 C LYS A 14 -12.964 -8.076 -2.006 1.00 0.00 C ATOM 211 O LYS A 14 -13.358 -7.313 -2.888 1.00 0.00 O ATOM 212 CB LYS A 14 -11.140 -6.699 -1.001 1.00 0.00 C ATOM 213 CG LYS A 14 -10.393 -6.873 0.323 1.00 0.00 C ATOM 214 CD LYS A 14 -10.003 -5.500 0.875 1.00 0.00 C ATOM 215 CE LYS A 14 -9.150 -5.680 2.132 1.00 0.00 C ATOM 216 NZ LYS A 14 -7.775 -6.107 1.746 1.00 0.00 N ATOM 0 H LYS A 14 -10.947 -8.052 -3.590 1.00 0.00 H new ATOM 0 HA LYS A 14 -11.368 -8.829 -0.792 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -10.519 -6.154 -1.712 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -12.042 -6.107 -0.847 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -11.022 -7.400 1.041 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -9.502 -7.482 0.172 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -9.448 -4.938 0.123 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -10.897 -4.923 1.109 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -9.108 -4.746 2.692 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -9.602 -6.424 2.787 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -7.137 -6.001 2.561 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -7.792 -7.103 1.447 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -7.435 -5.515 0.961 1.00 0.00 H new ATOM 230 N TRP A 15 -13.761 -8.939 -1.387 1.00 0.00 N ATOM 231 CA TRP A 15 -15.177 -9.032 -1.722 1.00 0.00 C ATOM 232 C TRP A 15 -15.864 -7.689 -1.515 1.00 0.00 C ATOM 233 O TRP A 15 -16.777 -7.322 -2.255 1.00 0.00 O ATOM 234 CB TRP A 15 -15.855 -10.090 -0.850 1.00 0.00 C ATOM 235 CG TRP A 15 -14.809 -10.931 -0.192 1.00 0.00 C ATOM 236 CD1 TRP A 15 -14.397 -12.139 -0.635 1.00 0.00 C ATOM 237 CD2 TRP A 15 -14.035 -10.648 1.008 1.00 0.00 C ATOM 238 NE1 TRP A 15 -13.421 -12.617 0.218 1.00 0.00 N ATOM 239 CE2 TRP A 15 -13.162 -11.734 1.247 1.00 0.00 C ATOM 240 CE3 TRP A 15 -14.007 -9.564 1.904 1.00 0.00 C ATOM 241 CZ2 TRP A 15 -12.291 -11.746 2.337 1.00 0.00 C ATOM 242 CZ3 TRP A 15 -13.131 -9.573 3.003 1.00 0.00 C ATOM 243 CH2 TRP A 15 -12.274 -10.662 3.217 1.00 0.00 C ATOM 0 H TRP A 15 -13.454 -9.580 -0.656 1.00 0.00 H new ATOM 0 HA TRP A 15 -15.263 -9.317 -2.771 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -16.480 -9.611 -0.096 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -16.510 -10.714 -1.458 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -14.769 -12.648 -1.512 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -12.949 -13.514 0.102 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -14.662 -8.720 1.747 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -11.634 -12.588 2.499 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -13.118 -8.737 3.686 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -11.601 -10.662 4.062 1.00 0.00 H new ATOM 254 N GLY A 16 -15.414 -6.966 -0.499 1.00 0.00 N ATOM 255 CA GLY A 16 -15.985 -5.662 -0.182 1.00 0.00 C ATOM 256 C GLY A 16 -15.153 -4.538 -0.789 1.00 0.00 C ATOM 257 O GLY A 16 -15.457 -3.360 -0.607 1.00 0.00 O ATOM 0 H GLY A 16 -14.657 -7.258 0.119 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -17.006 -5.607 -0.559 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -16.037 -5.537 0.900 1.00 0.00 H new ATOM 261 N GLY A 17 -14.105 -4.909 -1.514 1.00 0.00 N ATOM 262 CA GLY A 17 -13.240 -3.922 -2.146 1.00 0.00 C ATOM 263 C GLY A 17 -12.805 -4.391 -3.528 1.00 0.00 C ATOM 264 O GLY A 17 -13.621 -4.873 -4.311 1.00 0.00 O ATOM 0 H GLY A 17 -13.835 -5.879 -1.678 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -13.766 -2.971 -2.229 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -12.363 -3.748 -1.523 1.00 0.00 H new ATOM 268 N THR A 18 -11.513 -4.253 -3.813 1.00 0.00 N ATOM 269 CA THR A 18 -10.966 -4.667 -5.101 1.00 0.00 C ATOM 270 C THR A 18 -11.616 -5.977 -5.569 1.00 0.00 C ATOM 271 O THR A 18 -11.272 -7.048 -5.070 1.00 0.00 O ATOM 272 CB THR A 18 -9.458 -4.878 -4.965 1.00 0.00 C ATOM 273 OG1 THR A 18 -9.210 -6.144 -4.367 1.00 0.00 O ATOM 274 CG2 THR A 18 -8.868 -3.774 -4.087 1.00 0.00 C ATOM 0 H THR A 18 -10.826 -3.858 -3.170 1.00 0.00 H new ATOM 0 HA THR A 18 -11.173 -3.888 -5.835 1.00 0.00 H new ATOM 0 HB THR A 18 -8.994 -4.845 -5.951 1.00 0.00 H new ATOM 0 HG1 THR A 18 -10.062 -6.599 -4.199 1.00 0.00 H new ATOM 0 HG21 THR A 18 -7.793 -3.923 -3.989 1.00 0.00 H new ATOM 0 HG22 THR A 18 -9.060 -2.804 -4.545 1.00 0.00 H new ATOM 0 HG23 THR A 18 -9.330 -3.808 -3.101 1.00 0.00 H new ATOM 282 N PRO A 19 -12.544 -5.930 -6.502 1.00 0.00 N ATOM 283 CA PRO A 19 -13.221 -7.162 -7.004 1.00 0.00 C ATOM 284 C PRO A 19 -12.228 -8.248 -7.415 1.00 0.00 C ATOM 285 O PRO A 19 -11.028 -8.141 -7.156 1.00 0.00 O ATOM 286 CB PRO A 19 -14.023 -6.680 -8.215 1.00 0.00 C ATOM 287 CG PRO A 19 -14.240 -5.221 -7.998 1.00 0.00 C ATOM 288 CD PRO A 19 -13.052 -4.719 -7.180 1.00 0.00 C ATOM 0 HA PRO A 19 -13.839 -7.620 -6.232 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -13.480 -6.862 -9.142 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -14.972 -7.210 -8.293 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -14.306 -4.693 -8.950 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -15.177 -5.043 -7.470 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -12.290 -4.270 -7.817 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -13.356 -3.958 -6.462 1.00 0.00 H new ATOM 296 N CYS A 20 -12.744 -9.292 -8.056 1.00 0.00 N ATOM 297 CA CYS A 20 -11.911 -10.402 -8.506 1.00 0.00 C ATOM 298 C CYS A 20 -12.550 -11.087 -9.709 1.00 0.00 C ATOM 299 O CYS A 20 -13.204 -12.121 -9.572 1.00 0.00 O ATOM 300 CB CYS A 20 -11.733 -11.413 -7.371 1.00 0.00 C ATOM 301 SG CYS A 20 -10.282 -12.445 -7.699 1.00 0.00 S ATOM 0 H CYS A 20 -13.735 -9.393 -8.276 1.00 0.00 H new ATOM 0 HA CYS A 20 -10.936 -10.012 -8.797 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -11.614 -10.892 -6.421 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -12.623 -12.036 -7.283 1.00 0.00 H new ATOM 306 N CYS A 21 -12.360 -10.501 -10.890 1.00 0.00 N ATOM 307 CA CYS A 21 -12.930 -11.065 -12.113 1.00 0.00 C ATOM 308 C CYS A 21 -12.816 -12.587 -12.108 1.00 0.00 C ATOM 309 O CYS A 21 -13.821 -13.292 -12.021 1.00 0.00 O ATOM 310 CB CYS A 21 -12.207 -10.505 -13.339 1.00 0.00 C ATOM 311 SG CYS A 21 -13.378 -9.574 -14.358 1.00 0.00 S ATOM 0 H CYS A 21 -11.822 -9.645 -11.026 1.00 0.00 H new ATOM 0 HA CYS A 21 -13.984 -10.789 -12.156 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -11.387 -9.859 -13.027 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -11.770 -11.318 -13.919 1.00 0.00 H new ATOM 316 N ARG A 22 -11.587 -13.086 -12.199 1.00 0.00 N ATOM 317 CA ARG A 22 -11.356 -14.527 -12.202 1.00 0.00 C ATOM 318 C ARG A 22 -10.821 -14.984 -10.848 1.00 0.00 C ATOM 319 O ARG A 22 -10.004 -14.301 -10.230 1.00 0.00 O ATOM 320 CB ARG A 22 -10.354 -14.893 -13.297 1.00 0.00 C ATOM 321 CG ARG A 22 -11.087 -15.580 -14.452 1.00 0.00 C ATOM 322 CD ARG A 22 -12.160 -14.644 -15.007 1.00 0.00 C ATOM 323 NE ARG A 22 -12.220 -14.752 -16.461 1.00 0.00 N ATOM 324 CZ ARG A 22 -11.301 -14.181 -17.231 1.00 0.00 C ATOM 325 NH1 ARG A 22 -11.377 -14.293 -18.529 1.00 0.00 N ATOM 326 NH2 ARG A 22 -10.321 -13.510 -16.690 1.00 0.00 N ATOM 0 H ARG A 22 -10.742 -12.519 -12.271 1.00 0.00 H new ATOM 0 HA ARG A 22 -12.304 -15.029 -12.396 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -9.848 -13.997 -13.656 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -9.586 -15.554 -12.895 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -10.380 -15.846 -15.238 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -11.543 -16.508 -14.106 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -13.129 -14.894 -14.576 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -11.940 -13.616 -14.720 1.00 0.00 H new ATOM 0 HE ARG A 22 -12.981 -15.275 -16.894 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -12.142 -14.819 -18.952 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -10.671 -13.855 -19.121 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -10.261 -13.424 -15.675 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -9.615 -13.072 -17.282 1.00 0.00 H new ATOM 340 N GLY A 23 -11.288 -16.141 -10.393 1.00 0.00 N ATOM 341 CA GLY A 23 -10.850 -16.678 -9.109 1.00 0.00 C ATOM 342 C GLY A 23 -11.586 -16.001 -7.960 1.00 0.00 C ATOM 343 O GLY A 23 -11.124 -14.997 -7.420 1.00 0.00 O ATOM 0 H GLY A 23 -11.964 -16.722 -10.889 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -11.030 -17.753 -9.079 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -9.776 -16.531 -8.996 1.00 0.00 H new ATOM 347 N ARG A 24 -12.735 -16.557 -7.590 1.00 0.00 N ATOM 348 CA ARG A 24 -13.526 -15.993 -6.503 1.00 0.00 C ATOM 349 C ARG A 24 -12.990 -16.454 -5.151 1.00 0.00 C ATOM 350 O ARG A 24 -13.436 -15.983 -4.105 1.00 0.00 O ATOM 351 CB ARG A 24 -14.989 -16.420 -6.646 1.00 0.00 C ATOM 352 CG ARG A 24 -15.070 -17.944 -6.739 1.00 0.00 C ATOM 353 CD ARG A 24 -15.880 -18.492 -5.561 1.00 0.00 C ATOM 354 NE ARG A 24 -15.192 -18.215 -4.298 1.00 0.00 N ATOM 355 CZ ARG A 24 -15.612 -17.277 -3.443 1.00 0.00 C ATOM 356 NH1 ARG A 24 -14.961 -17.087 -2.328 1.00 0.00 N ATOM 357 NH2 ARG A 24 -16.662 -16.543 -3.708 1.00 0.00 N ATOM 0 H ARG A 24 -13.136 -17.389 -8.022 1.00 0.00 H new ATOM 0 HA ARG A 24 -13.457 -14.907 -6.556 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -15.567 -16.066 -5.792 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -15.425 -15.967 -7.536 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -15.536 -18.236 -7.680 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -14.067 -18.372 -6.734 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -16.871 -18.038 -5.550 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -16.022 -19.566 -5.677 1.00 0.00 H new ATOM 0 HE ARG A 24 -14.361 -18.758 -4.062 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -14.139 -17.652 -2.115 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -15.274 -16.374 -1.670 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -17.175 -16.682 -4.579 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -16.968 -15.832 -3.044 1.00 0.00 H new ATOM 371 N GLY A 25 -12.034 -17.376 -5.177 1.00 0.00 N ATOM 372 CA GLY A 25 -11.449 -17.889 -3.943 1.00 0.00 C ATOM 373 C GLY A 25 -10.662 -16.803 -3.220 1.00 0.00 C ATOM 374 O GLY A 25 -9.439 -16.881 -3.110 1.00 0.00 O ATOM 0 H GLY A 25 -11.650 -17.781 -6.031 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -12.237 -18.266 -3.292 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -10.793 -18.729 -4.169 1.00 0.00 H new ATOM 378 N CYS A 26 -11.369 -15.793 -2.724 1.00 0.00 N ATOM 379 CA CYS A 26 -10.719 -14.702 -2.009 1.00 0.00 C ATOM 380 C CYS A 26 -10.790 -14.937 -0.507 1.00 0.00 C ATOM 381 O CYS A 26 -11.821 -14.700 0.121 1.00 0.00 O ATOM 382 CB CYS A 26 -11.387 -13.370 -2.357 1.00 0.00 C ATOM 383 SG CYS A 26 -10.293 -12.003 -1.896 1.00 0.00 S ATOM 0 H CYS A 26 -12.382 -15.707 -2.803 1.00 0.00 H new ATOM 0 HA CYS A 26 -9.673 -14.665 -2.312 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -11.606 -13.330 -3.424 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -12.338 -13.281 -1.832 1.00 0.00 H new ATOM 388 N ILE A 27 -9.683 -15.408 0.058 1.00 0.00 N ATOM 389 CA ILE A 27 -9.615 -15.679 1.489 1.00 0.00 C ATOM 390 C ILE A 27 -8.455 -14.920 2.115 1.00 0.00 C ATOM 391 O ILE A 27 -7.452 -14.651 1.457 1.00 0.00 O ATOM 392 CB ILE A 27 -9.433 -17.174 1.725 1.00 0.00 C ATOM 393 CG1 ILE A 27 -9.435 -17.458 3.232 1.00 0.00 C ATOM 394 CG2 ILE A 27 -8.103 -17.611 1.127 1.00 0.00 C ATOM 395 CD1 ILE A 27 -9.378 -18.969 3.467 1.00 0.00 C ATOM 0 H ILE A 27 -8.823 -15.609 -0.452 1.00 0.00 H new ATOM 0 HA ILE A 27 -10.545 -15.349 1.951 1.00 0.00 H new ATOM 0 HB ILE A 27 -10.248 -17.724 1.254 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -8.581 -16.973 3.705 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -10.332 -17.042 3.690 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -7.964 -18.680 1.291 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -8.100 -17.405 0.057 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -7.291 -17.062 1.605 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -9.379 -19.171 4.538 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -10.246 -19.442 3.007 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -8.468 -19.372 3.023 1.00 0.00 H new ATOM 407 N CYS A 28 -8.605 -14.582 3.390 1.00 0.00 N ATOM 408 CA CYS A 28 -7.569 -13.849 4.110 1.00 0.00 C ATOM 409 C CYS A 28 -7.072 -14.650 5.308 1.00 0.00 C ATOM 410 O CYS A 28 -7.741 -15.572 5.773 1.00 0.00 O ATOM 411 CB CYS A 28 -8.122 -12.506 4.589 1.00 0.00 C ATOM 412 SG CYS A 28 -9.122 -11.761 3.279 1.00 0.00 S ATOM 0 H CYS A 28 -9.431 -14.803 3.946 1.00 0.00 H new ATOM 0 HA CYS A 28 -6.733 -13.681 3.431 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -8.726 -12.649 5.485 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -7.303 -11.839 4.859 1.00 0.00 H new ATOM 417 N SER A 29 -5.894 -14.286 5.801 1.00 0.00 N ATOM 418 CA SER A 29 -5.310 -14.973 6.945 1.00 0.00 C ATOM 419 C SER A 29 -6.166 -14.763 8.190 1.00 0.00 C ATOM 420 O SER A 29 -7.224 -14.138 8.131 1.00 0.00 O ATOM 421 CB SER A 29 -3.896 -14.450 7.201 1.00 0.00 C ATOM 422 OG SER A 29 -3.001 -15.044 6.270 1.00 0.00 O ATOM 0 H SER A 29 -5.328 -13.524 5.429 1.00 0.00 H new ATOM 0 HA SER A 29 -5.268 -16.039 6.723 1.00 0.00 H new ATOM 0 HB2 SER A 29 -3.874 -13.365 7.103 1.00 0.00 H new ATOM 0 HB3 SER A 29 -3.588 -14.684 8.220 1.00 0.00 H new ATOM 0 HG SER A 29 -2.094 -14.710 6.430 1.00 0.00 H new ATOM 428 N ILE A 30 -5.699 -15.294 9.314 1.00 0.00 N ATOM 429 CA ILE A 30 -6.427 -15.165 10.570 1.00 0.00 C ATOM 430 C ILE A 30 -6.540 -13.699 10.984 1.00 0.00 C ATOM 431 O ILE A 30 -7.510 -13.300 11.629 1.00 0.00 O ATOM 432 CB ILE A 30 -5.714 -15.965 11.657 1.00 0.00 C ATOM 433 CG1 ILE A 30 -6.612 -16.082 12.890 1.00 0.00 C ATOM 434 CG2 ILE A 30 -4.417 -15.263 12.039 1.00 0.00 C ATOM 435 CD1 ILE A 30 -7.492 -17.327 12.764 1.00 0.00 C ATOM 0 H ILE A 30 -4.825 -15.815 9.381 1.00 0.00 H new ATOM 0 HA ILE A 30 -7.435 -15.557 10.433 1.00 0.00 H new ATOM 0 HB ILE A 30 -5.491 -16.963 11.279 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -6.003 -16.144 13.792 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -7.234 -15.192 12.986 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -3.909 -15.835 12.815 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -3.773 -15.187 11.163 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -4.641 -14.264 12.412 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -8.132 -17.411 13.642 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -8.111 -17.246 11.870 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -6.861 -18.213 12.689 1.00 0.00 H new ATOM 447 N MET A 31 -5.543 -12.903 10.615 1.00 0.00 N ATOM 448 CA MET A 31 -5.540 -11.486 10.959 1.00 0.00 C ATOM 449 C MET A 31 -6.425 -10.695 10.001 1.00 0.00 C ATOM 450 O MET A 31 -6.948 -9.638 10.354 1.00 0.00 O ATOM 451 CB MET A 31 -4.112 -10.947 10.906 1.00 0.00 C ATOM 452 CG MET A 31 -3.152 -12.004 11.454 1.00 0.00 C ATOM 453 SD MET A 31 -1.691 -11.190 12.145 1.00 0.00 S ATOM 454 CE MET A 31 -1.088 -10.460 10.602 1.00 0.00 C ATOM 0 H MET A 31 -4.731 -13.212 10.081 1.00 0.00 H new ATOM 0 HA MET A 31 -5.936 -11.373 11.968 1.00 0.00 H new ATOM 0 HB2 MET A 31 -3.845 -10.693 9.880 1.00 0.00 H new ATOM 0 HB3 MET A 31 -4.035 -10.031 11.491 1.00 0.00 H new ATOM 0 HG2 MET A 31 -3.648 -12.598 12.222 1.00 0.00 H new ATOM 0 HG3 MET A 31 -2.858 -12.690 10.660 1.00 0.00 H new ATOM 0 HE1 MET A 31 -0.057 -10.132 10.733 1.00 0.00 H new ATOM 0 HE2 MET A 31 -1.134 -11.203 9.806 1.00 0.00 H new ATOM 0 HE3 MET A 31 -1.710 -9.605 10.337 1.00 0.00 H new ATOM 464 N GLY A 32 -6.589 -11.213 8.789 1.00 0.00 N ATOM 465 CA GLY A 32 -7.414 -10.544 7.791 1.00 0.00 C ATOM 466 C GLY A 32 -6.631 -9.446 7.080 1.00 0.00 C ATOM 467 O GLY A 32 -6.987 -8.270 7.156 1.00 0.00 O ATOM 0 H GLY A 32 -6.166 -12.087 8.476 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -7.770 -11.272 7.062 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -8.294 -10.116 8.270 1.00 0.00 H new ATOM 471 N THR A 33 -5.566 -9.837 6.389 1.00 0.00 N ATOM 472 CA THR A 33 -4.739 -8.874 5.669 1.00 0.00 C ATOM 473 C THR A 33 -4.159 -9.503 4.406 1.00 0.00 C ATOM 474 O THR A 33 -3.912 -8.816 3.415 1.00 0.00 O ATOM 475 CB THR A 33 -3.602 -8.383 6.568 1.00 0.00 C ATOM 476 OG1 THR A 33 -2.775 -7.490 5.835 1.00 0.00 O ATOM 477 CG2 THR A 33 -2.774 -9.576 7.044 1.00 0.00 C ATOM 0 H THR A 33 -5.256 -10.806 6.312 1.00 0.00 H new ATOM 0 HA THR A 33 -5.365 -8.028 5.384 1.00 0.00 H new ATOM 0 HB THR A 33 -4.018 -7.866 7.433 1.00 0.00 H new ATOM 0 HG1 THR A 33 -2.047 -7.173 6.409 1.00 0.00 H new ATOM 0 HG21 THR A 33 -1.965 -9.225 7.684 1.00 0.00 H new ATOM 0 HG22 THR A 33 -3.410 -10.260 7.606 1.00 0.00 H new ATOM 0 HG23 THR A 33 -2.356 -10.096 6.182 1.00 0.00 H new ATOM 485 N ASN A 34 -3.945 -10.815 4.449 1.00 0.00 N ATOM 486 CA ASN A 34 -3.394 -11.528 3.302 1.00 0.00 C ATOM 487 C ASN A 34 -4.514 -12.031 2.397 1.00 0.00 C ATOM 488 O ASN A 34 -4.583 -13.217 2.079 1.00 0.00 O ATOM 489 CB ASN A 34 -2.550 -12.712 3.779 1.00 0.00 C ATOM 490 CG ASN A 34 -1.649 -13.201 2.650 1.00 0.00 C ATOM 491 OD1 ASN A 34 -1.044 -12.332 1.888 1.00 0.00 O flip ATOM 492 ND2 ASN A 34 -1.493 -14.407 2.458 1.00 0.00 N flip ATOM 0 H ASN A 34 -4.143 -11.402 5.259 1.00 0.00 H new ATOM 0 HA ASN A 34 -2.766 -10.839 2.737 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -1.945 -12.416 4.636 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -3.200 -13.521 4.113 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -1.967 -15.084 3.055 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -0.889 -14.729 1.701 1.00 0.00 H new ATOM 499 N CYS A 35 -5.392 -11.120 1.988 1.00 0.00 N ATOM 500 CA CYS A 35 -6.508 -11.484 1.123 1.00 0.00 C ATOM 501 C CYS A 35 -6.023 -11.751 -0.300 1.00 0.00 C ATOM 502 O CYS A 35 -5.727 -10.819 -1.048 1.00 0.00 O ATOM 503 CB CYS A 35 -7.546 -10.362 1.112 1.00 0.00 C ATOM 504 SG CYS A 35 -8.130 -10.067 2.799 1.00 0.00 S ATOM 0 H CYS A 35 -5.353 -10.132 2.239 1.00 0.00 H new ATOM 0 HA CYS A 35 -6.963 -12.395 1.513 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -7.109 -9.451 0.702 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -8.383 -10.632 0.468 1.00 0.00 H new ATOM 509 N GLU A 36 -5.942 -13.031 -0.661 1.00 0.00 N ATOM 510 CA GLU A 36 -5.487 -13.419 -1.995 1.00 0.00 C ATOM 511 C GLU A 36 -6.586 -14.155 -2.754 1.00 0.00 C ATOM 512 O GLU A 36 -7.359 -14.914 -2.167 1.00 0.00 O ATOM 513 CB GLU A 36 -4.260 -14.324 -1.880 1.00 0.00 C ATOM 514 CG GLU A 36 -2.994 -13.466 -1.822 1.00 0.00 C ATOM 515 CD GLU A 36 -1.774 -14.354 -1.610 1.00 0.00 C ATOM 516 OE1 GLU A 36 -1.588 -15.268 -2.397 1.00 0.00 O ATOM 517 OE2 GLU A 36 -1.044 -14.108 -0.664 1.00 0.00 O ATOM 0 H GLU A 36 -6.184 -13.813 -0.052 1.00 0.00 H new ATOM 0 HA GLU A 36 -5.230 -12.513 -2.544 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -4.334 -14.942 -0.985 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -4.214 -15.001 -2.733 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -2.886 -12.899 -2.747 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -3.072 -12.741 -1.012 1.00 0.00 H new ATOM 524 N CYS A 37 -6.644 -13.930 -4.066 1.00 0.00 N ATOM 525 CA CYS A 37 -7.645 -14.580 -4.906 1.00 0.00 C ATOM 526 C CYS A 37 -7.098 -15.882 -5.477 1.00 0.00 C ATOM 527 O CYS A 37 -6.122 -15.876 -6.228 1.00 0.00 O ATOM 528 CB CYS A 37 -8.048 -13.652 -6.055 1.00 0.00 C ATOM 529 SG CYS A 37 -9.797 -13.211 -5.893 1.00 0.00 S ATOM 0 H CYS A 37 -6.012 -13.305 -4.567 1.00 0.00 H new ATOM 0 HA CYS A 37 -8.518 -14.800 -4.292 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -7.433 -12.752 -6.042 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -7.873 -14.144 -7.012 1.00 0.00 H new ATOM 534 N LYS A 38 -7.733 -16.995 -5.114 1.00 0.00 N ATOM 535 CA LYS A 38 -7.305 -18.304 -5.594 1.00 0.00 C ATOM 536 C LYS A 38 -8.375 -18.912 -6.509 1.00 0.00 C ATOM 537 O LYS A 38 -9.566 -18.658 -6.324 1.00 0.00 O ATOM 538 CB LYS A 38 -7.065 -19.230 -4.401 1.00 0.00 C ATOM 539 CG LYS A 38 -6.550 -18.401 -3.219 1.00 0.00 C ATOM 540 CD LYS A 38 -5.775 -19.295 -2.242 1.00 0.00 C ATOM 541 CE LYS A 38 -6.721 -20.313 -1.600 1.00 0.00 C ATOM 542 NZ LYS A 38 -6.387 -21.680 -2.092 1.00 0.00 N ATOM 0 H LYS A 38 -8.541 -17.015 -4.492 1.00 0.00 H new ATOM 0 HA LYS A 38 -6.382 -18.188 -6.161 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -7.989 -19.740 -4.129 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -6.341 -20.001 -4.663 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -5.905 -17.600 -3.581 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -7.387 -17.928 -2.705 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -4.973 -19.813 -2.768 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -5.307 -18.684 -1.470 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -6.632 -20.274 -0.514 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -7.755 -20.069 -1.844 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -7.029 -22.372 -1.656 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -6.493 -21.712 -3.126 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -5.405 -21.910 -1.837 1.00 0.00 H new ATOM 556 N PRO A 39 -7.985 -19.704 -7.483 1.00 0.00 N ATOM 557 CA PRO A 39 -8.953 -20.345 -8.423 1.00 0.00 C ATOM 558 C PRO A 39 -9.791 -21.421 -7.735 1.00 0.00 C ATOM 559 O PRO A 39 -10.927 -21.684 -8.129 1.00 0.00 O ATOM 560 CB PRO A 39 -8.062 -20.960 -9.506 1.00 0.00 C ATOM 561 CG PRO A 39 -6.731 -21.161 -8.863 1.00 0.00 C ATOM 562 CD PRO A 39 -6.593 -20.074 -7.799 1.00 0.00 C ATOM 0 HA PRO A 39 -9.674 -19.629 -8.817 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -8.472 -21.905 -9.861 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -7.984 -20.301 -10.371 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -6.663 -22.152 -8.415 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -5.930 -21.087 -9.599 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -6.068 -20.443 -6.918 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -6.028 -19.220 -8.172 1.00 0.00 H new ATOM 570 N ARG A 40 -9.220 -22.035 -6.704 1.00 0.00 N ATOM 571 CA ARG A 40 -9.917 -23.081 -5.963 1.00 0.00 C ATOM 572 C ARG A 40 -11.143 -22.513 -5.254 1.00 0.00 C ATOM 573 O ARG A 40 -11.116 -21.393 -4.745 1.00 0.00 O ATOM 574 CB ARG A 40 -8.971 -23.706 -4.937 1.00 0.00 C ATOM 575 CG ARG A 40 -7.915 -24.541 -5.662 1.00 0.00 C ATOM 576 CD ARG A 40 -7.018 -25.231 -4.634 1.00 0.00 C ATOM 577 NE ARG A 40 -7.355 -26.647 -4.539 1.00 0.00 N ATOM 578 CZ ARG A 40 -7.152 -27.472 -5.562 1.00 0.00 C ATOM 579 NH1 ARG A 40 -7.457 -28.735 -5.452 1.00 0.00 N ATOM 580 NH2 ARG A 40 -6.645 -27.017 -6.675 1.00 0.00 N ATOM 0 H ARG A 40 -8.281 -21.828 -6.363 1.00 0.00 H new ATOM 0 HA ARG A 40 -10.246 -23.845 -6.668 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -8.491 -22.926 -4.346 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -9.532 -24.332 -4.243 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -8.397 -25.284 -6.297 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -7.317 -23.904 -6.314 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -5.972 -25.117 -4.919 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -7.137 -24.756 -3.660 1.00 0.00 H new ATOM 0 HE ARG A 40 -7.753 -27.011 -3.673 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -7.851 -29.090 -4.581 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -7.301 -29.368 -6.237 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -6.405 -26.029 -6.760 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -6.489 -27.649 -7.460 1.00 0.00 H new ATOM 594 N LEU A 41 -12.220 -23.294 -5.232 1.00 0.00 N ATOM 595 CA LEU A 41 -13.454 -22.858 -4.591 1.00 0.00 C ATOM 596 C LEU A 41 -13.381 -23.078 -3.082 1.00 0.00 C ATOM 597 O LEU A 41 -12.296 -23.220 -2.518 1.00 0.00 O ATOM 598 CB LEU A 41 -14.654 -23.626 -5.159 1.00 0.00 C ATOM 599 CG LEU A 41 -14.552 -23.732 -6.692 1.00 0.00 C ATOM 600 CD1 LEU A 41 -14.178 -22.370 -7.283 1.00 0.00 C ATOM 601 CD2 LEU A 41 -13.494 -24.767 -7.109 1.00 0.00 C ATOM 0 H LEU A 41 -12.262 -24.225 -5.648 1.00 0.00 H new ATOM 0 HA LEU A 41 -13.580 -21.794 -4.792 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -14.694 -24.624 -4.722 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -15.580 -23.120 -4.885 1.00 0.00 H new ATOM 0 HG LEU A 41 -15.523 -24.052 -7.071 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -14.107 -22.451 -8.368 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -14.943 -21.638 -7.023 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -13.217 -22.050 -6.880 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -13.445 -24.819 -8.197 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -12.521 -24.472 -6.716 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -13.765 -25.745 -6.711 1.00 0.00 H new ATOM 613 N ILE A 42 -14.543 -23.106 -2.437 1.00 0.00 N ATOM 614 CA ILE A 42 -14.602 -23.311 -0.993 1.00 0.00 C ATOM 615 C ILE A 42 -14.334 -24.771 -0.650 1.00 0.00 C ATOM 616 O ILE A 42 -13.696 -25.074 0.358 1.00 0.00 O ATOM 617 CB ILE A 42 -15.978 -22.907 -0.465 1.00 0.00 C ATOM 618 CG1 ILE A 42 -16.976 -22.867 -1.624 1.00 0.00 C ATOM 619 CG2 ILE A 42 -15.893 -21.523 0.180 1.00 0.00 C ATOM 620 CD1 ILE A 42 -18.397 -22.750 -1.071 1.00 0.00 C ATOM 0 H ILE A 42 -15.451 -22.990 -2.887 1.00 0.00 H new ATOM 0 HA ILE A 42 -13.837 -22.692 -0.525 1.00 0.00 H new ATOM 0 HB ILE A 42 -16.309 -23.633 0.277 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -16.758 -22.022 -2.277 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -16.883 -23.769 -2.229 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -16.875 -21.236 0.556 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -15.182 -21.549 1.005 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -15.562 -20.796 -0.561 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -19.108 -22.722 -1.897 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -18.612 -23.610 -0.436 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -18.485 -21.835 -0.485 1.00 0.00 H new ATOM 632 N MET A 43 -14.827 -25.674 -1.494 1.00 0.00 N ATOM 633 CA MET A 43 -14.634 -27.102 -1.266 1.00 0.00 C ATOM 634 C MET A 43 -13.148 -27.450 -1.264 1.00 0.00 C ATOM 635 O MET A 43 -12.493 -27.422 -2.306 1.00 0.00 O ATOM 636 CB MET A 43 -15.345 -27.907 -2.356 1.00 0.00 C ATOM 637 CG MET A 43 -16.781 -27.402 -2.511 1.00 0.00 C ATOM 638 SD MET A 43 -16.865 -26.233 -3.890 1.00 0.00 S ATOM 639 CE MET A 43 -18.665 -26.039 -3.915 1.00 0.00 C ATOM 0 H MET A 43 -15.358 -25.445 -2.334 1.00 0.00 H new ATOM 0 HA MET A 43 -15.057 -27.354 -0.293 1.00 0.00 H new ATOM 0 HB2 MET A 43 -14.811 -27.810 -3.301 1.00 0.00 H new ATOM 0 HB3 MET A 43 -15.347 -28.966 -2.098 1.00 0.00 H new ATOM 0 HG2 MET A 43 -17.455 -28.240 -2.689 1.00 0.00 H new ATOM 0 HG3 MET A 43 -17.109 -26.919 -1.591 1.00 0.00 H new ATOM 0 HE1 MET A 43 -18.945 -25.345 -4.707 1.00 0.00 H new ATOM 0 HE2 MET A 43 -19.133 -27.006 -4.098 1.00 0.00 H new ATOM 0 HE3 MET A 43 -19.002 -25.649 -2.955 1.00 0.00 H new ATOM 649 N GLU A 44 -12.623 -27.775 -0.086 1.00 0.00 N ATOM 650 CA GLU A 44 -11.213 -28.124 0.040 1.00 0.00 C ATOM 651 C GLU A 44 -10.977 -29.574 -0.373 1.00 0.00 C ATOM 652 O GLU A 44 -10.005 -30.200 0.050 1.00 0.00 O ATOM 653 CB GLU A 44 -10.752 -27.922 1.484 1.00 0.00 C ATOM 654 CG GLU A 44 -11.485 -26.725 2.093 1.00 0.00 C ATOM 655 CD GLU A 44 -10.883 -26.383 3.451 1.00 0.00 C ATOM 656 OE1 GLU A 44 -11.272 -27.009 4.423 1.00 0.00 O ATOM 657 OE2 GLU A 44 -10.043 -25.500 3.500 1.00 0.00 O ATOM 0 H GLU A 44 -13.148 -27.804 0.788 1.00 0.00 H new ATOM 0 HA GLU A 44 -10.639 -27.474 -0.620 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -10.951 -28.820 2.069 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -9.675 -27.755 1.513 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -11.412 -25.866 1.427 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -12.545 -26.954 2.203 1.00 0.00 H new ATOM 664 N GLY A 45 -11.872 -30.103 -1.201 1.00 0.00 N ATOM 665 CA GLY A 45 -11.750 -31.481 -1.663 1.00 0.00 C ATOM 666 C GLY A 45 -12.714 -31.757 -2.811 1.00 0.00 C ATOM 667 O GLY A 45 -12.377 -31.554 -3.978 1.00 0.00 O ATOM 0 H GLY A 45 -12.684 -29.603 -1.564 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -10.727 -31.671 -1.988 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -11.954 -32.165 -0.839 1.00 0.00 H new ATOM 671 N LEU A 46 -13.914 -32.221 -2.470 1.00 0.00 N ATOM 672 CA LEU A 46 -14.924 -32.524 -3.478 1.00 0.00 C ATOM 673 C LEU A 46 -16.250 -31.858 -3.128 1.00 0.00 C ATOM 674 O LEU A 46 -16.747 -31.012 -3.872 1.00 0.00 O ATOM 675 CB LEU A 46 -15.127 -34.037 -3.592 1.00 0.00 C ATOM 676 CG LEU A 46 -13.959 -34.767 -2.925 1.00 0.00 C ATOM 677 CD1 LEU A 46 -14.083 -34.672 -1.402 1.00 0.00 C ATOM 678 CD2 LEU A 46 -13.978 -36.240 -3.343 1.00 0.00 C ATOM 0 H LEU A 46 -14.209 -32.394 -1.509 1.00 0.00 H new ATOM 0 HA LEU A 46 -14.574 -32.135 -4.434 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -16.066 -34.324 -3.118 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -15.198 -34.326 -4.641 1.00 0.00 H new ATOM 0 HG LEU A 46 -13.023 -34.305 -3.238 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -13.248 -35.194 -0.936 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -14.070 -33.625 -1.101 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -15.020 -35.129 -1.084 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -13.147 -36.763 -2.870 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -14.918 -36.695 -3.031 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -13.882 -36.312 -4.426 1.00 0.00 H new ATOM 690 N GLY A 47 -16.818 -32.244 -1.991 1.00 0.00 N ATOM 691 CA GLY A 47 -18.087 -31.676 -1.555 1.00 0.00 C ATOM 692 C GLY A 47 -18.355 -32.007 -0.092 1.00 0.00 C ATOM 693 O GLY A 47 -19.437 -32.478 0.259 1.00 0.00 O ATOM 0 H GLY A 47 -16.424 -32.942 -1.360 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -18.072 -30.595 -1.691 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -18.896 -32.064 -2.174 1.00 0.00 H new ATOM 697 N LEU A 48 -17.364 -31.760 0.758 1.00 0.00 N ATOM 698 CA LEU A 48 -17.508 -32.034 2.178 1.00 0.00 C ATOM 699 C LEU A 48 -17.989 -30.784 2.908 1.00 0.00 C ATOM 700 O LEU A 48 -18.896 -30.850 3.738 1.00 0.00 O ATOM 701 CB LEU A 48 -16.160 -32.496 2.737 1.00 0.00 C ATOM 702 CG LEU A 48 -16.187 -32.496 4.276 1.00 0.00 C ATOM 703 CD1 LEU A 48 -15.394 -33.697 4.795 1.00 0.00 C ATOM 704 CD2 LEU A 48 -15.560 -31.204 4.833 1.00 0.00 C ATOM 0 H LEU A 48 -16.459 -31.373 0.488 1.00 0.00 H new ATOM 0 HA LEU A 48 -18.248 -32.820 2.326 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -15.932 -33.497 2.371 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -15.367 -31.838 2.381 1.00 0.00 H new ATOM 0 HG LEU A 48 -17.224 -32.555 4.605 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -15.411 -33.701 5.885 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -15.843 -34.618 4.422 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -14.363 -33.630 4.448 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -15.590 -31.225 5.922 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -14.525 -31.129 4.500 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -16.121 -30.342 4.472 1.00 0.00 H new ATOM 716 N ALA A 49 -17.380 -29.646 2.592 1.00 0.00 N ATOM 717 CA ALA A 49 -17.759 -28.386 3.224 1.00 0.00 C ATOM 718 C ALA A 49 -19.271 -28.189 3.158 1.00 0.00 C ATOM 719 O ALA A 49 -19.779 -27.392 3.930 1.00 0.00 O ATOM 720 CB ALA A 49 -17.061 -27.219 2.522 1.00 0.00 C ATOM 0 H ALA A 49 -16.628 -29.569 1.908 1.00 0.00 H new ATOM 0 HA ALA A 49 -17.452 -28.418 4.269 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -17.349 -26.282 2.999 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -15.981 -27.345 2.593 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -17.355 -27.197 1.473 1.00 0.00 H new TER 726 ALA A 49