USER MOD reduce.3.24.130724 H: found=0, std=0, add=454, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 448 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot -48:sc= 0.448 USER MOD Single : A 3 SER OG : rot -55:sc= 0.0838 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ -161:sc= -0.105 (180deg=-0.478) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= -1.35 K(o=-1.3,f=-0.79) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= -0.661 X(o=-0.66,f=-0.66) USER MOD Single : A 25 MET CE :methyl -164:sc= 0 (180deg=-0.728) USER MOD Single : A 26 MET CE :methyl 178:sc= 0 (180deg=-0.00641) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 36 ASN : amide:sc= -1.1 K(o=-1.1,f=-3.1!) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 HIS : no HD1:sc= -2.75! C(o=-2.7!,f=-2.9!) USER MOD Single : A 43 HIS : no HD1:sc= -2.92! C(o=-2.9!,f=-4.6!) USER MOD Single : A 47 HIS : no HE2:sc= -8.56! C(o=-8.6!,f=-7.3!) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 54 HIS : no HD1:sc= -0.13 K(o=-0.13,f=-0.73) USER MOD Single : A 56 THR OG1 : rot 44:sc= 1.02 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 58 SER OG : rot 180:sc= 0 USER MOD Single : A 61 SER OG : rot 57:sc= 0.746 USER MOD Single : A 62 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 12.390 -6.459 -19.380 1.00 0.00 N ATOM 2 CA GLY A 1 12.506 -6.540 -17.935 1.00 0.00 C ATOM 3 C GLY A 1 11.997 -7.857 -17.386 1.00 0.00 C ATOM 4 O GLY A 1 12.777 -8.684 -16.914 1.00 0.00 O ATOM 0 H1 GLY A 1 12.751 -5.540 -19.706 1.00 0.00 H new ATOM 0 H2 GLY A 1 12.944 -7.223 -19.816 1.00 0.00 H new ATOM 0 H3 GLY A 1 11.391 -6.556 -19.654 1.00 0.00 H new ATOM 0 HA2 GLY A 1 13.550 -6.410 -17.650 1.00 0.00 H new ATOM 0 HA3 GLY A 1 11.947 -5.721 -17.482 1.00 0.00 H new ATOM 8 N SER A 2 10.683 -8.054 -17.445 1.00 0.00 N ATOM 9 CA SER A 2 10.070 -9.278 -16.944 1.00 0.00 C ATOM 10 C SER A 2 10.607 -9.627 -15.559 1.00 0.00 C ATOM 11 O SER A 2 10.890 -10.789 -15.266 1.00 0.00 O ATOM 12 CB SER A 2 10.328 -10.435 -17.910 1.00 0.00 C ATOM 13 OG SER A 2 9.588 -11.585 -17.539 1.00 0.00 O ATOM 0 H SER A 2 10.023 -7.381 -17.835 1.00 0.00 H new ATOM 0 HA SER A 2 8.996 -9.112 -16.867 1.00 0.00 H new ATOM 0 HB2 SER A 2 10.056 -10.135 -18.922 1.00 0.00 H new ATOM 0 HB3 SER A 2 11.392 -10.672 -17.922 1.00 0.00 H new ATOM 0 HG SER A 2 9.703 -11.752 -16.580 1.00 0.00 H new ATOM 19 N SER A 3 10.744 -8.613 -14.712 1.00 0.00 N ATOM 20 CA SER A 3 11.250 -8.810 -13.358 1.00 0.00 C ATOM 21 C SER A 3 10.106 -8.844 -12.350 1.00 0.00 C ATOM 22 O SER A 3 10.198 -8.262 -11.270 1.00 0.00 O ATOM 23 CB SER A 3 12.235 -7.698 -12.992 1.00 0.00 C ATOM 24 OG SER A 3 13.023 -8.063 -11.872 1.00 0.00 O ATOM 0 H SER A 3 10.512 -7.646 -14.939 1.00 0.00 H new ATOM 0 HA SER A 3 11.767 -9.769 -13.326 1.00 0.00 H new ATOM 0 HB2 SER A 3 12.883 -7.487 -13.843 1.00 0.00 H new ATOM 0 HB3 SER A 3 11.688 -6.781 -12.773 1.00 0.00 H new ATOM 0 HG SER A 3 12.437 -8.306 -11.125 1.00 0.00 H new ATOM 30 N GLY A 4 9.027 -9.532 -12.711 1.00 0.00 N ATOM 31 CA GLY A 4 7.880 -9.630 -11.828 1.00 0.00 C ATOM 32 C GLY A 4 6.812 -8.604 -12.149 1.00 0.00 C ATOM 33 O GLY A 4 6.470 -7.770 -11.310 1.00 0.00 O ATOM 0 H GLY A 4 8.927 -10.023 -13.599 1.00 0.00 H new ATOM 0 HA2 GLY A 4 7.453 -10.630 -11.902 1.00 0.00 H new ATOM 0 HA3 GLY A 4 8.207 -9.499 -10.797 1.00 0.00 H new ATOM 37 N SER A 5 6.284 -8.662 -13.368 1.00 0.00 N ATOM 38 CA SER A 5 5.252 -7.727 -13.799 1.00 0.00 C ATOM 39 C SER A 5 3.944 -8.457 -14.089 1.00 0.00 C ATOM 40 O SER A 5 3.261 -8.163 -15.071 1.00 0.00 O ATOM 41 CB SER A 5 5.712 -6.967 -15.045 1.00 0.00 C ATOM 42 OG SER A 5 5.820 -7.833 -16.161 1.00 0.00 O ATOM 0 H SER A 5 6.554 -9.347 -14.074 1.00 0.00 H new ATOM 0 HA SER A 5 5.080 -7.016 -12.991 1.00 0.00 H new ATOM 0 HB2 SER A 5 5.005 -6.168 -15.268 1.00 0.00 H new ATOM 0 HB3 SER A 5 6.676 -6.496 -14.852 1.00 0.00 H new ATOM 0 HG SER A 5 6.114 -7.322 -16.944 1.00 0.00 H new ATOM 48 N SER A 6 3.602 -9.409 -13.228 1.00 0.00 N ATOM 49 CA SER A 6 2.378 -10.185 -13.393 1.00 0.00 C ATOM 50 C SER A 6 1.479 -10.047 -12.168 1.00 0.00 C ATOM 51 O SER A 6 1.952 -10.061 -11.032 1.00 0.00 O ATOM 52 CB SER A 6 2.711 -11.659 -13.632 1.00 0.00 C ATOM 53 OG SER A 6 1.698 -12.294 -14.393 1.00 0.00 O ATOM 0 H SER A 6 4.155 -9.662 -12.409 1.00 0.00 H new ATOM 0 HA SER A 6 1.844 -9.796 -14.260 1.00 0.00 H new ATOM 0 HB2 SER A 6 3.665 -11.740 -14.152 1.00 0.00 H new ATOM 0 HB3 SER A 6 2.825 -12.169 -12.675 1.00 0.00 H new ATOM 0 HG SER A 6 1.935 -13.234 -14.533 1.00 0.00 H new ATOM 59 N GLY A 7 0.178 -9.915 -12.408 1.00 0.00 N ATOM 60 CA GLY A 7 -0.768 -9.776 -11.316 1.00 0.00 C ATOM 61 C GLY A 7 -1.609 -8.521 -11.433 1.00 0.00 C ATOM 62 O GLY A 7 -1.300 -7.500 -10.818 1.00 0.00 O ATOM 0 H GLY A 7 -0.238 -9.902 -13.339 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -1.423 -10.647 -11.294 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.226 -9.760 -10.370 1.00 0.00 H new ATOM 66 N ARG A 8 -2.673 -8.594 -12.225 1.00 0.00 N ATOM 67 CA ARG A 8 -3.559 -7.454 -12.423 1.00 0.00 C ATOM 68 C ARG A 8 -4.995 -7.809 -12.050 1.00 0.00 C ATOM 69 O ARG A 8 -5.565 -8.767 -12.573 1.00 0.00 O ATOM 70 CB ARG A 8 -3.501 -6.981 -13.877 1.00 0.00 C ATOM 71 CG ARG A 8 -2.362 -6.014 -14.158 1.00 0.00 C ATOM 72 CD ARG A 8 -2.233 -5.723 -15.645 1.00 0.00 C ATOM 73 NE ARG A 8 -3.360 -4.944 -16.150 1.00 0.00 N ATOM 74 CZ ARG A 8 -3.445 -4.499 -17.399 1.00 0.00 C ATOM 75 NH1 ARG A 8 -2.475 -4.756 -18.265 1.00 0.00 N ATOM 76 NH2 ARG A 8 -4.503 -3.796 -17.783 1.00 0.00 N ATOM 0 H ARG A 8 -2.943 -9.432 -12.741 1.00 0.00 H new ATOM 0 HA ARG A 8 -3.221 -6.648 -11.772 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -3.399 -7.849 -14.529 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -4.446 -6.500 -14.132 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -2.532 -5.083 -13.617 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -1.427 -6.433 -13.786 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -1.306 -5.180 -15.829 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -2.167 -6.662 -16.194 1.00 0.00 H new ATOM 0 HE ARG A 8 -4.124 -4.730 -15.509 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -1.661 -5.297 -17.973 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -2.543 -4.413 -19.223 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -5.251 -3.597 -17.119 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -4.568 -3.455 -18.742 1.00 0.00 H new ATOM 90 N LYS A 9 -5.575 -7.032 -11.141 1.00 0.00 N ATOM 91 CA LYS A 9 -6.944 -7.263 -10.697 1.00 0.00 C ATOM 92 C LYS A 9 -7.807 -6.027 -10.927 1.00 0.00 C ATOM 93 O LYS A 9 -7.386 -4.904 -10.645 1.00 0.00 O ATOM 94 CB LYS A 9 -6.964 -7.643 -9.215 1.00 0.00 C ATOM 95 CG LYS A 9 -6.586 -9.091 -8.953 1.00 0.00 C ATOM 96 CD LYS A 9 -6.904 -9.501 -7.525 1.00 0.00 C ATOM 97 CE LYS A 9 -5.960 -8.841 -6.532 1.00 0.00 C ATOM 98 NZ LYS A 9 -4.544 -9.241 -6.762 1.00 0.00 N ATOM 0 H LYS A 9 -5.117 -6.236 -10.697 1.00 0.00 H new ATOM 0 HA LYS A 9 -7.355 -8.085 -11.283 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -6.277 -6.993 -8.673 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -7.961 -7.458 -8.815 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -7.122 -9.739 -9.646 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -5.522 -9.230 -9.144 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -7.932 -9.228 -7.288 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -6.832 -10.585 -7.432 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -6.049 -7.758 -6.612 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -6.253 -9.111 -5.518 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -3.985 -9.047 -5.907 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -4.501 -10.257 -6.981 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -4.155 -8.699 -7.560 1.00 0.00 H new ATOM 112 N ILE A 10 -9.014 -6.240 -11.439 1.00 0.00 N ATOM 113 CA ILE A 10 -9.936 -5.142 -11.704 1.00 0.00 C ATOM 114 C ILE A 10 -10.625 -4.682 -10.424 1.00 0.00 C ATOM 115 O ILE A 10 -11.831 -4.435 -10.409 1.00 0.00 O ATOM 116 CB ILE A 10 -11.008 -5.544 -12.735 1.00 0.00 C ATOM 117 CG1 ILE A 10 -11.861 -6.694 -12.194 1.00 0.00 C ATOM 118 CG2 ILE A 10 -10.356 -5.935 -14.052 1.00 0.00 C ATOM 119 CD1 ILE A 10 -13.166 -6.878 -12.936 1.00 0.00 C ATOM 0 H ILE A 10 -9.377 -7.163 -11.679 1.00 0.00 H new ATOM 0 HA ILE A 10 -9.343 -4.322 -12.109 1.00 0.00 H new ATOM 0 HB ILE A 10 -11.658 -4.688 -12.914 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -11.287 -7.619 -12.250 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -12.074 -6.514 -11.140 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -11.126 -6.216 -14.770 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -9.788 -5.090 -14.442 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -9.686 -6.779 -13.890 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -13.719 -7.710 -12.499 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -13.760 -5.967 -12.859 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -12.961 -7.090 -13.985 1.00 0.00 H new ATOM 131 N PHE A 11 -9.850 -4.566 -9.351 1.00 0.00 N ATOM 132 CA PHE A 11 -10.384 -4.133 -8.065 1.00 0.00 C ATOM 133 C PHE A 11 -9.356 -3.308 -7.298 1.00 0.00 C ATOM 134 O PHE A 11 -8.258 -3.047 -7.791 1.00 0.00 O ATOM 135 CB PHE A 11 -10.807 -5.344 -7.231 1.00 0.00 C ATOM 136 CG PHE A 11 -11.843 -6.201 -7.901 1.00 0.00 C ATOM 137 CD1 PHE A 11 -13.045 -5.656 -8.323 1.00 0.00 C ATOM 138 CD2 PHE A 11 -11.615 -7.552 -8.109 1.00 0.00 C ATOM 139 CE1 PHE A 11 -14.000 -6.442 -8.940 1.00 0.00 C ATOM 140 CE2 PHE A 11 -12.566 -8.343 -8.726 1.00 0.00 C ATOM 141 CZ PHE A 11 -13.760 -7.787 -9.141 1.00 0.00 C ATOM 0 H PHE A 11 -8.850 -4.766 -9.346 1.00 0.00 H new ATOM 0 HA PHE A 11 -11.256 -3.508 -8.255 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -9.928 -5.952 -7.016 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -11.197 -4.998 -6.274 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -13.238 -4.605 -8.168 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -10.683 -7.992 -7.785 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -14.933 -6.005 -9.264 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -12.375 -9.394 -8.883 1.00 0.00 H new ATOM 0 HZ PHE A 11 -14.505 -8.403 -9.622 1.00 0.00 H new ATOM 151 N THR A 12 -9.719 -2.898 -6.087 1.00 0.00 N ATOM 152 CA THR A 12 -8.830 -2.100 -5.251 1.00 0.00 C ATOM 153 C THR A 12 -7.402 -2.632 -5.304 1.00 0.00 C ATOM 154 O THR A 12 -7.176 -3.839 -5.234 1.00 0.00 O ATOM 155 CB THR A 12 -9.304 -2.080 -3.786 1.00 0.00 C ATOM 156 OG1 THR A 12 -9.466 -3.419 -3.305 1.00 0.00 O ATOM 157 CG2 THR A 12 -10.618 -1.326 -3.652 1.00 0.00 C ATOM 0 H THR A 12 -10.623 -3.105 -5.663 1.00 0.00 H new ATOM 0 HA THR A 12 -8.852 -1.084 -5.646 1.00 0.00 H new ATOM 0 HB THR A 12 -8.548 -1.569 -3.190 1.00 0.00 H new ATOM 0 HG1 THR A 12 -9.766 -3.397 -2.372 1.00 0.00 H new ATOM 0 HG21 THR A 12 -10.932 -1.326 -2.608 1.00 0.00 H new ATOM 0 HG22 THR A 12 -10.484 -0.299 -3.991 1.00 0.00 H new ATOM 0 HG23 THR A 12 -11.380 -1.813 -4.260 1.00 0.00 H new ATOM 165 N ASN A 13 -6.441 -1.722 -5.427 1.00 0.00 N ATOM 166 CA ASN A 13 -5.034 -2.101 -5.490 1.00 0.00 C ATOM 167 C ASN A 13 -4.374 -1.967 -4.121 1.00 0.00 C ATOM 168 O ASN A 13 -5.036 -1.672 -3.125 1.00 0.00 O ATOM 169 CB ASN A 13 -4.295 -1.233 -6.511 1.00 0.00 C ATOM 170 CG ASN A 13 -5.160 -0.887 -7.708 1.00 0.00 C ATOM 171 OD1 ASN A 13 -5.506 -1.755 -8.509 1.00 0.00 O ATOM 172 ND2 ASN A 13 -5.512 0.387 -7.834 1.00 0.00 N ATOM 0 H ASN A 13 -6.611 -0.718 -5.485 1.00 0.00 H new ATOM 0 HA ASN A 13 -4.978 -3.144 -5.802 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -3.962 -0.314 -6.029 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -3.402 -1.757 -6.851 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -6.093 0.680 -8.620 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -5.202 1.072 -7.145 1.00 0.00 H new ATOM 179 N LYS A 14 -3.064 -2.186 -4.078 1.00 0.00 N ATOM 180 CA LYS A 14 -2.312 -2.089 -2.832 1.00 0.00 C ATOM 181 C LYS A 14 -0.995 -1.350 -3.048 1.00 0.00 C ATOM 182 O LYS A 14 -0.573 -1.131 -4.184 1.00 0.00 O ATOM 183 CB LYS A 14 -2.039 -3.484 -2.267 1.00 0.00 C ATOM 184 CG LYS A 14 -1.166 -4.344 -3.164 1.00 0.00 C ATOM 185 CD LYS A 14 -0.613 -5.547 -2.418 1.00 0.00 C ATOM 186 CE LYS A 14 0.552 -5.158 -1.521 1.00 0.00 C ATOM 187 NZ LYS A 14 0.814 -6.186 -0.475 1.00 0.00 N ATOM 0 H LYS A 14 -2.501 -2.432 -4.892 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.912 -1.526 -2.118 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.558 -3.385 -1.294 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.989 -3.993 -2.103 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.747 -4.682 -4.022 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.342 -3.746 -3.553 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.402 -5.998 -1.816 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.287 -6.302 -3.133 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.447 -5.021 -2.127 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.340 -4.201 -1.045 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.615 -5.884 0.116 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -0.031 -6.299 0.120 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.042 -7.093 -0.929 1.00 0.00 H new ATOM 201 N CYS A 15 -0.349 -0.969 -1.951 1.00 0.00 N ATOM 202 CA CYS A 15 0.921 -0.256 -2.020 1.00 0.00 C ATOM 203 C CYS A 15 2.095 -1.229 -1.962 1.00 0.00 C ATOM 204 O CYS A 15 2.038 -2.245 -1.269 1.00 0.00 O ATOM 205 CB CYS A 15 1.025 0.754 -0.876 1.00 0.00 C ATOM 206 SG CYS A 15 2.559 1.736 -0.888 1.00 0.00 S ATOM 0 H CYS A 15 -0.684 -1.142 -1.003 1.00 0.00 H new ATOM 0 HA CYS A 15 0.959 0.276 -2.971 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.172 1.431 -0.925 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.955 0.221 0.072 1.00 0.00 H new ATOM 211 N GLU A 16 3.158 -0.910 -2.693 1.00 0.00 N ATOM 212 CA GLU A 16 4.345 -1.756 -2.725 1.00 0.00 C ATOM 213 C GLU A 16 5.388 -1.269 -1.723 1.00 0.00 C ATOM 214 O GLU A 16 6.583 -1.517 -1.884 1.00 0.00 O ATOM 215 CB GLU A 16 4.946 -1.779 -4.132 1.00 0.00 C ATOM 216 CG GLU A 16 4.079 -2.498 -5.152 1.00 0.00 C ATOM 217 CD GLU A 16 4.882 -3.049 -6.314 1.00 0.00 C ATOM 218 OE1 GLU A 16 6.006 -3.540 -6.080 1.00 0.00 O ATOM 219 OE2 GLU A 16 4.385 -2.991 -7.459 1.00 0.00 O ATOM 0 H GLU A 16 3.222 -0.072 -3.271 1.00 0.00 H new ATOM 0 HA GLU A 16 4.045 -2.767 -2.449 1.00 0.00 H new ATOM 0 HB2 GLU A 16 5.110 -0.754 -4.465 1.00 0.00 H new ATOM 0 HB3 GLU A 16 5.923 -2.262 -4.093 1.00 0.00 H new ATOM 0 HG2 GLU A 16 3.549 -3.315 -4.662 1.00 0.00 H new ATOM 0 HG3 GLU A 16 3.324 -1.810 -5.531 1.00 0.00 H new ATOM 226 N ARG A 17 4.926 -0.574 -0.689 1.00 0.00 N ATOM 227 CA ARG A 17 5.818 -0.049 0.339 1.00 0.00 C ATOM 228 C ARG A 17 5.784 -0.925 1.587 1.00 0.00 C ATOM 229 O ARG A 17 4.714 -1.230 2.115 1.00 0.00 O ATOM 230 CB ARG A 17 5.429 1.386 0.698 1.00 0.00 C ATOM 231 CG ARG A 17 6.340 2.022 1.735 1.00 0.00 C ATOM 232 CD ARG A 17 7.510 2.741 1.081 1.00 0.00 C ATOM 233 NE ARG A 17 8.633 1.842 0.828 1.00 0.00 N ATOM 234 CZ ARG A 17 9.556 1.546 1.736 1.00 0.00 C ATOM 235 NH1 ARG A 17 9.490 2.074 2.950 1.00 0.00 N ATOM 236 NH2 ARG A 17 10.548 0.719 1.430 1.00 0.00 N ATOM 0 H ARG A 17 3.940 -0.361 -0.540 1.00 0.00 H new ATOM 0 HA ARG A 17 6.833 -0.054 -0.059 1.00 0.00 H new ATOM 0 HB2 ARG A 17 5.442 1.994 -0.206 1.00 0.00 H new ATOM 0 HB3 ARG A 17 4.405 1.393 1.073 1.00 0.00 H new ATOM 0 HG2 ARG A 17 5.769 2.728 2.339 1.00 0.00 H new ATOM 0 HG3 ARG A 17 6.715 1.254 2.411 1.00 0.00 H new ATOM 0 HD2 ARG A 17 7.183 3.185 0.141 1.00 0.00 H new ATOM 0 HD3 ARG A 17 7.838 3.559 1.723 1.00 0.00 H new ATOM 0 HE ARG A 17 8.713 1.418 -0.096 1.00 0.00 H new ATOM 0 HH11 ARG A 17 8.729 2.710 3.189 1.00 0.00 H new ATOM 0 HH12 ARG A 17 10.200 1.845 3.645 1.00 0.00 H new ATOM 0 HH21 ARG A 17 10.602 0.310 0.497 1.00 0.00 H new ATOM 0 HH22 ARG A 17 11.256 0.492 2.128 1.00 0.00 H new ATOM 250 N ALA A 18 6.961 -1.328 2.055 1.00 0.00 N ATOM 251 CA ALA A 18 7.065 -2.167 3.242 1.00 0.00 C ATOM 252 C ALA A 18 6.250 -1.592 4.395 1.00 0.00 C ATOM 253 O ALA A 18 6.243 -0.382 4.620 1.00 0.00 O ATOM 254 CB ALA A 18 8.522 -2.325 3.650 1.00 0.00 C ATOM 0 H ALA A 18 7.856 -1.087 1.630 1.00 0.00 H new ATOM 0 HA ALA A 18 6.658 -3.149 2.999 1.00 0.00 H new ATOM 0 HB1 ALA A 18 8.585 -2.954 4.538 1.00 0.00 H new ATOM 0 HB2 ALA A 18 9.079 -2.789 2.836 1.00 0.00 H new ATOM 0 HB3 ALA A 18 8.947 -1.345 3.868 1.00 0.00 H new ATOM 260 N GLY A 19 5.562 -2.467 5.122 1.00 0.00 N ATOM 261 CA GLY A 19 4.752 -2.026 6.242 1.00 0.00 C ATOM 262 C GLY A 19 3.445 -1.398 5.801 1.00 0.00 C ATOM 263 O GLY A 19 2.392 -1.665 6.381 1.00 0.00 O ATOM 0 H GLY A 19 5.551 -3.473 4.955 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.542 -2.876 6.891 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.317 -1.305 6.833 1.00 0.00 H new ATOM 267 N CYS A 20 3.511 -0.559 4.773 1.00 0.00 N ATOM 268 CA CYS A 20 2.325 0.112 4.255 1.00 0.00 C ATOM 269 C CYS A 20 1.376 -0.889 3.603 1.00 0.00 C ATOM 270 O CYS A 20 1.769 -1.646 2.715 1.00 0.00 O ATOM 271 CB CYS A 20 2.723 1.188 3.243 1.00 0.00 C ATOM 272 SG CYS A 20 1.407 2.396 2.885 1.00 0.00 S ATOM 0 H CYS A 20 4.374 -0.327 4.282 1.00 0.00 H new ATOM 0 HA CYS A 20 1.810 0.583 5.092 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.597 1.720 3.619 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.020 0.704 2.313 1.00 0.00 H new ATOM 277 N ARG A 21 0.124 -0.886 4.050 1.00 0.00 N ATOM 278 CA ARG A 21 -0.882 -1.793 3.511 1.00 0.00 C ATOM 279 C ARG A 21 -2.092 -1.020 2.996 1.00 0.00 C ATOM 280 O ARG A 21 -3.224 -1.497 3.073 1.00 0.00 O ATOM 281 CB ARG A 21 -1.321 -2.795 4.580 1.00 0.00 C ATOM 282 CG ARG A 21 -0.293 -3.881 4.856 1.00 0.00 C ATOM 283 CD ARG A 21 -0.960 -5.202 5.208 1.00 0.00 C ATOM 284 NE ARG A 21 -0.011 -6.312 5.201 1.00 0.00 N ATOM 285 CZ ARG A 21 -0.348 -7.565 4.914 1.00 0.00 C ATOM 286 NH1 ARG A 21 -1.604 -7.864 4.613 1.00 0.00 N ATOM 287 NH2 ARG A 21 0.572 -8.520 4.928 1.00 0.00 N ATOM 0 H ARG A 21 -0.218 -0.265 4.784 1.00 0.00 H new ATOM 0 HA ARG A 21 -0.436 -2.334 2.676 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -1.528 -2.258 5.506 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -2.255 -3.262 4.267 1.00 0.00 H new ATOM 0 HG2 ARG A 21 0.341 -4.014 3.980 1.00 0.00 H new ATOM 0 HG3 ARG A 21 0.356 -3.570 5.675 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -1.420 -5.125 6.193 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -1.761 -5.405 4.497 1.00 0.00 H new ATOM 0 HE ARG A 21 0.963 -6.115 5.429 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -2.314 -7.132 4.601 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -1.860 -8.826 4.393 1.00 0.00 H new ATOM 0 HH21 ARG A 21 1.539 -8.293 5.159 1.00 0.00 H new ATOM 0 HH22 ARG A 21 0.312 -9.481 4.708 1.00 0.00 H new ATOM 301 N GLN A 22 -1.844 0.176 2.471 1.00 0.00 N ATOM 302 CA GLN A 22 -2.914 1.015 1.945 1.00 0.00 C ATOM 303 C GLN A 22 -3.637 0.320 0.796 1.00 0.00 C ATOM 304 O GLN A 22 -3.054 -0.503 0.091 1.00 0.00 O ATOM 305 CB GLN A 22 -2.353 2.357 1.472 1.00 0.00 C ATOM 306 CG GLN A 22 -2.346 3.428 2.551 1.00 0.00 C ATOM 307 CD GLN A 22 -3.623 3.443 3.367 1.00 0.00 C ATOM 308 OE1 GLN A 22 -3.622 3.100 4.550 1.00 0.00 O ATOM 309 NE2 GLN A 22 -4.723 3.841 2.738 1.00 0.00 N ATOM 0 H GLN A 22 -0.912 0.585 2.399 1.00 0.00 H new ATOM 0 HA GLN A 22 -3.630 1.191 2.747 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -1.335 2.209 1.112 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -2.942 2.710 0.626 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -1.497 3.264 3.215 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -2.204 4.404 2.088 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -4.678 4.117 1.757 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -5.613 3.871 3.236 1.00 0.00 H new ATOM 318 N ARG A 23 -4.910 0.656 0.615 1.00 0.00 N ATOM 319 CA ARG A 23 -5.713 0.062 -0.448 1.00 0.00 C ATOM 320 C ARG A 23 -6.370 1.143 -1.301 1.00 0.00 C ATOM 321 O ARG A 23 -7.550 1.449 -1.129 1.00 0.00 O ATOM 322 CB ARG A 23 -6.783 -0.856 0.145 1.00 0.00 C ATOM 323 CG ARG A 23 -6.216 -2.084 0.840 1.00 0.00 C ATOM 324 CD ARG A 23 -5.891 -1.798 2.298 1.00 0.00 C ATOM 325 NE ARG A 23 -7.093 -1.528 3.083 1.00 0.00 N ATOM 326 CZ ARG A 23 -7.163 -1.694 4.399 1.00 0.00 C ATOM 327 NH1 ARG A 23 -6.106 -2.127 5.074 1.00 0.00 N ATOM 328 NH2 ARG A 23 -8.292 -1.427 5.044 1.00 0.00 N ATOM 0 H ARG A 23 -5.408 1.336 1.190 1.00 0.00 H new ATOM 0 HA ARG A 23 -5.052 -0.526 -1.084 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -7.381 -0.289 0.858 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -7.455 -1.177 -0.650 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -6.934 -2.902 0.780 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -5.315 -2.413 0.323 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -5.362 -2.650 2.726 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -5.218 -0.942 2.359 1.00 0.00 H new ATOM 0 HE ARG A 23 -7.924 -1.194 2.594 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -5.236 -2.333 4.582 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -6.163 -2.253 6.085 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -9.107 -1.094 4.529 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -8.345 -1.555 6.055 1.00 0.00 H new ATOM 342 N GLU A 24 -5.599 1.716 -2.219 1.00 0.00 N ATOM 343 CA GLU A 24 -6.107 2.763 -3.097 1.00 0.00 C ATOM 344 C GLU A 24 -7.042 2.181 -4.154 1.00 0.00 C ATOM 345 O GLU A 24 -6.750 1.147 -4.754 1.00 0.00 O ATOM 346 CB GLU A 24 -4.948 3.499 -3.774 1.00 0.00 C ATOM 347 CG GLU A 24 -4.431 4.684 -2.978 1.00 0.00 C ATOM 348 CD GLU A 24 -5.323 5.905 -3.103 1.00 0.00 C ATOM 349 OE1 GLU A 24 -5.321 6.534 -4.181 1.00 0.00 O ATOM 350 OE2 GLU A 24 -6.023 6.230 -2.121 1.00 0.00 O ATOM 0 H GLU A 24 -4.621 1.473 -2.374 1.00 0.00 H new ATOM 0 HA GLU A 24 -6.671 3.470 -2.488 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -4.130 2.798 -3.938 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -5.272 3.845 -4.755 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -4.350 4.404 -1.928 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -3.427 4.936 -3.319 1.00 0.00 H new ATOM 357 N MET A 25 -8.167 2.853 -4.375 1.00 0.00 N ATOM 358 CA MET A 25 -9.144 2.404 -5.359 1.00 0.00 C ATOM 359 C MET A 25 -8.561 2.455 -6.767 1.00 0.00 C ATOM 360 O MET A 25 -8.801 1.563 -7.581 1.00 0.00 O ATOM 361 CB MET A 25 -10.407 3.264 -5.285 1.00 0.00 C ATOM 362 CG MET A 25 -11.352 2.863 -4.165 1.00 0.00 C ATOM 363 SD MET A 25 -10.692 3.243 -2.530 1.00 0.00 S ATOM 364 CE MET A 25 -10.791 1.637 -1.743 1.00 0.00 C ATOM 0 H MET A 25 -8.424 3.710 -3.886 1.00 0.00 H new ATOM 0 HA MET A 25 -9.404 1.370 -5.130 1.00 0.00 H new ATOM 0 HB2 MET A 25 -10.119 4.307 -5.150 1.00 0.00 H new ATOM 0 HB3 MET A 25 -10.936 3.200 -6.236 1.00 0.00 H new ATOM 0 HG2 MET A 25 -12.304 3.377 -4.297 1.00 0.00 H new ATOM 0 HG3 MET A 25 -11.555 1.794 -4.231 1.00 0.00 H new ATOM 0 HE1 MET A 25 -10.694 1.754 -0.664 1.00 0.00 H new ATOM 0 HE2 MET A 25 -11.752 1.178 -1.973 1.00 0.00 H new ATOM 0 HE3 MET A 25 -9.987 1.000 -2.113 1.00 0.00 H new ATOM 374 N MET A 26 -7.795 3.504 -7.048 1.00 0.00 N ATOM 375 CA MET A 26 -7.177 3.670 -8.358 1.00 0.00 C ATOM 376 C MET A 26 -5.734 3.176 -8.345 1.00 0.00 C ATOM 377 O MET A 26 -5.133 3.010 -7.283 1.00 0.00 O ATOM 378 CB MET A 26 -7.222 5.138 -8.785 1.00 0.00 C ATOM 379 CG MET A 26 -6.303 6.036 -7.971 1.00 0.00 C ATOM 380 SD MET A 26 -6.110 7.674 -8.698 1.00 0.00 S ATOM 381 CE MET A 26 -6.037 8.692 -7.226 1.00 0.00 C ATOM 0 H MET A 26 -7.588 4.252 -6.386 1.00 0.00 H new ATOM 0 HA MET A 26 -7.740 3.073 -9.076 1.00 0.00 H new ATOM 0 HB2 MET A 26 -6.948 5.210 -9.838 1.00 0.00 H new ATOM 0 HB3 MET A 26 -8.245 5.503 -8.696 1.00 0.00 H new ATOM 0 HG2 MET A 26 -6.700 6.136 -6.961 1.00 0.00 H new ATOM 0 HG3 MET A 26 -5.324 5.564 -7.884 1.00 0.00 H new ATOM 0 HE1 MET A 26 -5.883 9.733 -7.511 1.00 0.00 H new ATOM 0 HE2 MET A 26 -6.973 8.602 -6.674 1.00 0.00 H new ATOM 0 HE3 MET A 26 -5.211 8.362 -6.596 1.00 0.00 H new ATOM 391 N LYS A 27 -5.182 2.942 -9.531 1.00 0.00 N ATOM 392 CA LYS A 27 -3.809 2.467 -9.657 1.00 0.00 C ATOM 393 C LYS A 27 -2.830 3.637 -9.683 1.00 0.00 C ATOM 394 O LYS A 27 -2.938 4.531 -10.523 1.00 0.00 O ATOM 395 CB LYS A 27 -3.652 1.629 -10.928 1.00 0.00 C ATOM 396 CG LYS A 27 -2.571 0.567 -10.825 1.00 0.00 C ATOM 397 CD LYS A 27 -2.403 -0.185 -12.135 1.00 0.00 C ATOM 398 CE LYS A 27 -3.543 -1.166 -12.365 1.00 0.00 C ATOM 399 NZ LYS A 27 -3.270 -2.075 -13.512 1.00 0.00 N ATOM 0 H LYS A 27 -5.665 3.074 -10.420 1.00 0.00 H new ATOM 0 HA LYS A 27 -3.584 1.846 -8.790 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -4.603 1.147 -11.155 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -3.422 2.290 -11.763 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -1.626 1.034 -10.548 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -2.824 -0.135 -10.031 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -2.361 0.525 -12.961 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -1.455 -0.723 -12.128 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -3.701 -1.757 -11.463 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -4.465 -0.615 -12.550 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -4.070 -2.728 -13.636 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -3.144 -1.513 -14.378 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -2.404 -2.620 -13.325 1.00 0.00 H new ATOM 413 N LEU A 28 -1.875 3.623 -8.760 1.00 0.00 N ATOM 414 CA LEU A 28 -0.875 4.682 -8.678 1.00 0.00 C ATOM 415 C LEU A 28 0.534 4.110 -8.798 1.00 0.00 C ATOM 416 O LEU A 28 1.145 3.719 -7.803 1.00 0.00 O ATOM 417 CB LEU A 28 -1.017 5.444 -7.359 1.00 0.00 C ATOM 418 CG LEU A 28 -2.319 6.224 -7.172 1.00 0.00 C ATOM 419 CD1 LEU A 28 -2.648 6.368 -5.694 1.00 0.00 C ATOM 420 CD2 LEU A 28 -2.222 7.590 -7.834 1.00 0.00 C ATOM 0 H LEU A 28 -1.772 2.890 -8.058 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.041 5.370 -9.507 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.922 4.732 -6.539 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -0.184 6.141 -7.274 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.125 5.667 -7.650 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.578 6.926 -5.581 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.761 5.380 -5.248 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.841 6.902 -5.192 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.157 8.131 -7.691 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.404 8.154 -7.386 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.035 7.465 -8.900 1.00 0.00 H new ATOM 432 N THR A 29 1.047 4.067 -10.024 1.00 0.00 N ATOM 433 CA THR A 29 2.384 3.545 -10.275 1.00 0.00 C ATOM 434 C THR A 29 3.394 4.675 -10.437 1.00 0.00 C ATOM 435 O THR A 29 3.123 5.673 -11.106 1.00 0.00 O ATOM 436 CB THR A 29 2.415 2.661 -11.536 1.00 0.00 C ATOM 437 OG1 THR A 29 1.478 1.586 -11.403 1.00 0.00 O ATOM 438 CG2 THR A 29 3.809 2.099 -11.769 1.00 0.00 C ATOM 0 H THR A 29 0.556 4.388 -10.859 1.00 0.00 H new ATOM 0 HA THR A 29 2.654 2.940 -9.409 1.00 0.00 H new ATOM 0 HB THR A 29 2.142 3.278 -12.392 1.00 0.00 H new ATOM 0 HG1 THR A 29 1.502 1.029 -12.209 1.00 0.00 H new ATOM 0 HG21 THR A 29 3.806 1.478 -12.665 1.00 0.00 H new ATOM 0 HG22 THR A 29 4.515 2.919 -11.898 1.00 0.00 H new ATOM 0 HG23 THR A 29 4.106 1.496 -10.911 1.00 0.00 H new ATOM 446 N CYS A 30 4.561 4.513 -9.821 1.00 0.00 N ATOM 447 CA CYS A 30 5.613 5.520 -9.896 1.00 0.00 C ATOM 448 C CYS A 30 6.035 5.757 -11.343 1.00 0.00 C ATOM 449 O CYS A 30 5.683 4.988 -12.237 1.00 0.00 O ATOM 450 CB CYS A 30 6.822 5.088 -9.064 1.00 0.00 C ATOM 451 SG CYS A 30 8.001 6.431 -8.714 1.00 0.00 S ATOM 0 H CYS A 30 4.802 3.693 -9.264 1.00 0.00 H new ATOM 0 HA CYS A 30 5.219 6.453 -9.493 1.00 0.00 H new ATOM 0 HB2 CYS A 30 6.470 4.673 -8.120 1.00 0.00 H new ATOM 0 HB3 CYS A 30 7.344 4.288 -9.589 1.00 0.00 H new ATOM 456 N GLU A 31 6.793 6.827 -11.565 1.00 0.00 N ATOM 457 CA GLU A 31 7.263 7.166 -12.903 1.00 0.00 C ATOM 458 C GLU A 31 8.741 6.821 -13.064 1.00 0.00 C ATOM 459 O GLU A 31 9.260 6.773 -14.179 1.00 0.00 O ATOM 460 CB GLU A 31 7.042 8.653 -13.184 1.00 0.00 C ATOM 461 CG GLU A 31 7.721 9.570 -12.181 1.00 0.00 C ATOM 462 CD GLU A 31 7.507 11.038 -12.494 1.00 0.00 C ATOM 463 OE1 GLU A 31 7.475 11.390 -13.692 1.00 0.00 O ATOM 464 OE2 GLU A 31 7.372 11.835 -11.542 1.00 0.00 O ATOM 0 H GLU A 31 7.094 7.473 -10.836 1.00 0.00 H new ATOM 0 HA GLU A 31 6.690 6.579 -13.621 1.00 0.00 H new ATOM 0 HB2 GLU A 31 7.412 8.884 -14.183 1.00 0.00 H new ATOM 0 HB3 GLU A 31 5.972 8.859 -13.185 1.00 0.00 H new ATOM 0 HG2 GLU A 31 7.340 9.356 -11.183 1.00 0.00 H new ATOM 0 HG3 GLU A 31 8.790 9.358 -12.166 1.00 0.00 H new ATOM 471 N ARG A 32 9.412 6.582 -11.942 1.00 0.00 N ATOM 472 CA ARG A 32 10.830 6.243 -11.957 1.00 0.00 C ATOM 473 C ARG A 32 11.030 4.735 -11.841 1.00 0.00 C ATOM 474 O ARG A 32 11.655 4.113 -12.701 1.00 0.00 O ATOM 475 CB ARG A 32 11.559 6.955 -10.815 1.00 0.00 C ATOM 476 CG ARG A 32 11.652 8.461 -10.997 1.00 0.00 C ATOM 477 CD ARG A 32 12.559 9.093 -9.953 1.00 0.00 C ATOM 478 NE ARG A 32 13.971 8.970 -10.308 1.00 0.00 N ATOM 479 CZ ARG A 32 14.604 9.821 -11.109 1.00 0.00 C ATOM 480 NH1 ARG A 32 13.954 10.850 -11.635 1.00 0.00 N ATOM 481 NH2 ARG A 32 15.889 9.642 -11.385 1.00 0.00 N ATOM 0 H ARG A 32 8.997 6.617 -11.011 1.00 0.00 H new ATOM 0 HA ARG A 32 11.247 6.575 -12.908 1.00 0.00 H new ATOM 0 HB2 ARG A 32 11.044 6.742 -9.878 1.00 0.00 H new ATOM 0 HB3 ARG A 32 12.565 6.545 -10.726 1.00 0.00 H new ATOM 0 HG2 ARG A 32 12.031 8.685 -11.994 1.00 0.00 H new ATOM 0 HG3 ARG A 32 10.656 8.899 -10.929 1.00 0.00 H new ATOM 0 HD2 ARG A 32 12.304 10.147 -9.841 1.00 0.00 H new ATOM 0 HD3 ARG A 32 12.385 8.619 -8.987 1.00 0.00 H new ATOM 0 HE ARG A 32 14.500 8.189 -9.920 1.00 0.00 H new ATOM 0 HH11 ARG A 32 12.966 10.990 -11.425 1.00 0.00 H new ATOM 0 HH12 ARG A 32 14.442 11.502 -12.249 1.00 0.00 H new ATOM 0 HH21 ARG A 32 16.392 8.851 -10.982 1.00 0.00 H new ATOM 0 HH22 ARG A 32 16.374 10.295 -12.000 1.00 0.00 H new ATOM 495 N CYS A 33 10.496 4.153 -10.772 1.00 0.00 N ATOM 496 CA CYS A 33 10.616 2.719 -10.542 1.00 0.00 C ATOM 497 C CYS A 33 9.481 1.961 -11.225 1.00 0.00 C ATOM 498 O CYS A 33 9.582 0.759 -11.471 1.00 0.00 O ATOM 499 CB CYS A 33 10.614 2.420 -9.042 1.00 0.00 C ATOM 500 SG CYS A 33 9.224 3.172 -8.136 1.00 0.00 S ATOM 0 H CYS A 33 9.976 4.653 -10.051 1.00 0.00 H new ATOM 0 HA CYS A 33 11.561 2.386 -10.971 1.00 0.00 H new ATOM 0 HB2 CYS A 33 10.586 1.340 -8.898 1.00 0.00 H new ATOM 0 HB3 CYS A 33 11.550 2.775 -8.610 1.00 0.00 H new ATOM 505 N SER A 34 8.400 2.674 -11.528 1.00 0.00 N ATOM 506 CA SER A 34 7.244 2.069 -12.178 1.00 0.00 C ATOM 507 C SER A 34 6.610 1.008 -11.284 1.00 0.00 C ATOM 508 O SER A 34 6.272 -0.084 -11.741 1.00 0.00 O ATOM 509 CB SER A 34 7.651 1.447 -13.516 1.00 0.00 C ATOM 510 OG SER A 34 8.115 2.437 -14.417 1.00 0.00 O ATOM 0 H SER A 34 8.301 3.670 -11.334 1.00 0.00 H new ATOM 0 HA SER A 34 6.509 2.854 -12.358 1.00 0.00 H new ATOM 0 HB2 SER A 34 8.432 0.704 -13.353 1.00 0.00 H new ATOM 0 HB3 SER A 34 6.800 0.924 -13.952 1.00 0.00 H new ATOM 0 HG SER A 34 8.371 2.015 -15.264 1.00 0.00 H new ATOM 516 N ARG A 35 6.453 1.337 -10.006 1.00 0.00 N ATOM 517 CA ARG A 35 5.862 0.413 -9.046 1.00 0.00 C ATOM 518 C ARG A 35 4.614 1.017 -8.408 1.00 0.00 C ATOM 519 O ARG A 35 4.500 2.234 -8.275 1.00 0.00 O ATOM 520 CB ARG A 35 6.878 0.052 -7.961 1.00 0.00 C ATOM 521 CG ARG A 35 7.960 -0.905 -8.434 1.00 0.00 C ATOM 522 CD ARG A 35 8.700 -1.533 -7.263 1.00 0.00 C ATOM 523 NE ARG A 35 9.485 -2.695 -7.671 1.00 0.00 N ATOM 524 CZ ARG A 35 9.861 -3.657 -6.836 1.00 0.00 C ATOM 525 NH1 ARG A 35 9.526 -3.596 -5.555 1.00 0.00 N ATOM 526 NH2 ARG A 35 10.575 -4.683 -7.283 1.00 0.00 N ATOM 0 H ARG A 35 6.727 2.237 -9.611 1.00 0.00 H new ATOM 0 HA ARG A 35 5.575 -0.492 -9.581 1.00 0.00 H new ATOM 0 HB2 ARG A 35 7.347 0.966 -7.596 1.00 0.00 H new ATOM 0 HB3 ARG A 35 6.352 -0.395 -7.117 1.00 0.00 H new ATOM 0 HG2 ARG A 35 7.512 -1.689 -9.045 1.00 0.00 H new ATOM 0 HG3 ARG A 35 8.667 -0.371 -9.069 1.00 0.00 H new ATOM 0 HD2 ARG A 35 9.358 -0.791 -6.811 1.00 0.00 H new ATOM 0 HD3 ARG A 35 7.982 -1.831 -6.498 1.00 0.00 H new ATOM 0 HE ARG A 35 9.759 -2.772 -8.650 1.00 0.00 H new ATOM 0 HH11 ARG A 35 8.978 -2.809 -5.208 1.00 0.00 H new ATOM 0 HH12 ARG A 35 9.816 -4.336 -4.916 1.00 0.00 H new ATOM 0 HH21 ARG A 35 10.835 -4.733 -8.268 1.00 0.00 H new ATOM 0 HH22 ARG A 35 10.864 -5.422 -6.641 1.00 0.00 H new ATOM 540 N ASN A 36 3.681 0.155 -8.015 1.00 0.00 N ATOM 541 CA ASN A 36 2.441 0.604 -7.392 1.00 0.00 C ATOM 542 C ASN A 36 2.701 1.144 -5.989 1.00 0.00 C ATOM 543 O ASN A 36 3.576 0.654 -5.276 1.00 0.00 O ATOM 544 CB ASN A 36 1.433 -0.546 -7.329 1.00 0.00 C ATOM 545 CG ASN A 36 -0.001 -0.055 -7.275 1.00 0.00 C ATOM 546 OD1 ASN A 36 -0.260 1.147 -7.336 1.00 0.00 O ATOM 547 ND2 ASN A 36 -0.941 -0.986 -7.158 1.00 0.00 N ATOM 0 H ASN A 36 3.760 -0.857 -8.117 1.00 0.00 H new ATOM 0 HA ASN A 36 2.028 1.408 -8.001 1.00 0.00 H new ATOM 0 HB2 ASN A 36 1.562 -1.187 -8.201 1.00 0.00 H new ATOM 0 HB3 ASN A 36 1.638 -1.158 -6.450 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -1.924 -0.716 -7.115 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -0.680 -1.971 -7.111 1.00 0.00 H new ATOM 554 N PHE A 37 1.934 2.157 -5.600 1.00 0.00 N ATOM 555 CA PHE A 37 2.081 2.765 -4.283 1.00 0.00 C ATOM 556 C PHE A 37 0.836 3.565 -3.911 1.00 0.00 C ATOM 557 O PHE A 37 -0.041 3.794 -4.744 1.00 0.00 O ATOM 558 CB PHE A 37 3.312 3.673 -4.252 1.00 0.00 C ATOM 559 CG PHE A 37 4.584 2.973 -4.637 1.00 0.00 C ATOM 560 CD1 PHE A 37 5.161 2.040 -3.790 1.00 0.00 C ATOM 561 CD2 PHE A 37 5.202 3.246 -5.846 1.00 0.00 C ATOM 562 CE1 PHE A 37 6.331 1.395 -4.142 1.00 0.00 C ATOM 563 CE2 PHE A 37 6.372 2.603 -6.204 1.00 0.00 C ATOM 564 CZ PHE A 37 6.937 1.676 -5.351 1.00 0.00 C ATOM 0 H PHE A 37 1.204 2.574 -6.178 1.00 0.00 H new ATOM 0 HA PHE A 37 2.209 1.965 -3.553 1.00 0.00 H new ATOM 0 HB2 PHE A 37 3.151 4.513 -4.927 1.00 0.00 H new ATOM 0 HB3 PHE A 37 3.423 4.086 -3.250 1.00 0.00 H new ATOM 0 HD1 PHE A 37 4.691 1.815 -2.844 1.00 0.00 H new ATOM 0 HD2 PHE A 37 4.764 3.970 -6.517 1.00 0.00 H new ATOM 0 HE1 PHE A 37 6.772 0.671 -3.472 1.00 0.00 H new ATOM 0 HE2 PHE A 37 6.844 2.825 -7.150 1.00 0.00 H new ATOM 0 HZ PHE A 37 7.851 1.172 -5.628 1.00 0.00 H new ATOM 574 N CYS A 38 0.765 3.986 -2.652 1.00 0.00 N ATOM 575 CA CYS A 38 -0.372 4.759 -2.167 1.00 0.00 C ATOM 576 C CYS A 38 -0.089 6.256 -2.256 1.00 0.00 C ATOM 577 O CYS A 38 1.062 6.686 -2.183 1.00 0.00 O ATOM 578 CB CYS A 38 -0.696 4.375 -0.722 1.00 0.00 C ATOM 579 SG CYS A 38 0.551 4.916 0.489 1.00 0.00 S ATOM 0 H CYS A 38 1.482 3.805 -1.949 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.231 4.531 -2.798 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -1.660 4.805 -0.451 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -0.801 3.292 -0.660 1.00 0.00 H new ATOM 584 N ILE A 39 -1.148 7.044 -2.414 1.00 0.00 N ATOM 585 CA ILE A 39 -1.014 8.492 -2.511 1.00 0.00 C ATOM 586 C ILE A 39 0.087 9.006 -1.589 1.00 0.00 C ATOM 587 O ILE A 39 0.863 9.886 -1.961 1.00 0.00 O ATOM 588 CB ILE A 39 -2.334 9.204 -2.162 1.00 0.00 C ATOM 589 CG1 ILE A 39 -3.358 9.005 -3.282 1.00 0.00 C ATOM 590 CG2 ILE A 39 -2.089 10.686 -1.919 1.00 0.00 C ATOM 591 CD1 ILE A 39 -4.750 9.473 -2.918 1.00 0.00 C ATOM 0 H ILE A 39 -2.107 6.704 -2.477 1.00 0.00 H new ATOM 0 HA ILE A 39 -0.752 8.716 -3.545 1.00 0.00 H new ATOM 0 HB ILE A 39 -2.734 8.767 -1.247 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -3.023 9.542 -4.169 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -3.396 7.948 -3.545 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -3.032 11.175 -1.673 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -1.390 10.808 -1.091 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -1.669 11.138 -2.818 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -5.423 9.301 -3.758 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -5.105 8.918 -2.050 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -4.726 10.537 -2.684 1.00 0.00 H new ATOM 603 N LYS A 40 0.150 8.449 -0.385 1.00 0.00 N ATOM 604 CA LYS A 40 1.157 8.847 0.591 1.00 0.00 C ATOM 605 C LYS A 40 2.559 8.503 0.098 1.00 0.00 C ATOM 606 O LYS A 40 3.490 9.297 0.239 1.00 0.00 O ATOM 607 CB LYS A 40 0.895 8.161 1.934 1.00 0.00 C ATOM 608 CG LYS A 40 -0.082 8.913 2.821 1.00 0.00 C ATOM 609 CD LYS A 40 -1.516 8.487 2.557 1.00 0.00 C ATOM 610 CE LYS A 40 -1.786 7.083 3.077 1.00 0.00 C ATOM 611 NZ LYS A 40 -2.292 7.098 4.477 1.00 0.00 N ATOM 0 H LYS A 40 -0.485 7.720 -0.061 1.00 0.00 H new ATOM 0 HA LYS A 40 1.092 9.927 0.723 1.00 0.00 H new ATOM 0 HB2 LYS A 40 0.509 7.158 1.751 1.00 0.00 H new ATOM 0 HB3 LYS A 40 1.840 8.047 2.464 1.00 0.00 H new ATOM 0 HG2 LYS A 40 0.164 8.735 3.868 1.00 0.00 H new ATOM 0 HG3 LYS A 40 0.018 9.984 2.647 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -2.199 9.190 3.034 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -1.716 8.524 1.486 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -2.515 6.591 2.433 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -0.869 6.495 3.028 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -2.464 6.123 4.795 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -1.586 7.545 5.097 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -3.180 7.637 4.519 1.00 0.00 H new ATOM 625 N HIS A 41 2.702 7.316 -0.483 1.00 0.00 N ATOM 626 CA HIS A 41 3.991 6.868 -1.000 1.00 0.00 C ATOM 627 C HIS A 41 4.000 6.886 -2.525 1.00 0.00 C ATOM 628 O HIS A 41 4.810 6.208 -3.159 1.00 0.00 O ATOM 629 CB HIS A 41 4.306 5.461 -0.493 1.00 0.00 C ATOM 630 CG HIS A 41 4.416 5.372 0.998 1.00 0.00 C ATOM 631 ND1 HIS A 41 4.058 4.249 1.714 1.00 0.00 N ATOM 632 CD2 HIS A 41 4.850 6.274 1.909 1.00 0.00 C ATOM 633 CE1 HIS A 41 4.264 4.465 3.001 1.00 0.00 C ATOM 634 NE2 HIS A 41 4.745 5.687 3.146 1.00 0.00 N ATOM 0 H HIS A 41 1.942 6.647 -0.608 1.00 0.00 H new ATOM 0 HA HIS A 41 4.757 7.555 -0.642 1.00 0.00 H new ATOM 0 HB2 HIS A 41 3.527 4.778 -0.833 1.00 0.00 H new ATOM 0 HB3 HIS A 41 5.242 5.124 -0.939 1.00 0.00 H new ATOM 0 HD2 HIS A 41 5.212 7.270 1.702 1.00 0.00 H new ATOM 0 HE1 HIS A 41 4.072 3.763 3.799 1.00 0.00 H new ATOM 0 HE2 HIS A 41 4.997 6.123 4.033 1.00 0.00 H new ATOM 642 N ARG A 42 3.095 7.665 -3.109 1.00 0.00 N ATOM 643 CA ARG A 42 2.998 7.769 -4.560 1.00 0.00 C ATOM 644 C ARG A 42 4.131 8.624 -5.120 1.00 0.00 C ATOM 645 O ARG A 42 4.604 8.393 -6.233 1.00 0.00 O ATOM 646 CB ARG A 42 1.648 8.366 -4.960 1.00 0.00 C ATOM 647 CG ARG A 42 1.671 9.080 -6.302 1.00 0.00 C ATOM 648 CD ARG A 42 1.844 8.100 -7.452 1.00 0.00 C ATOM 649 NE ARG A 42 2.546 8.701 -8.583 1.00 0.00 N ATOM 650 CZ ARG A 42 2.040 9.680 -9.325 1.00 0.00 C ATOM 651 NH1 ARG A 42 0.835 10.165 -9.058 1.00 0.00 N ATOM 652 NH2 ARG A 42 2.739 10.175 -10.338 1.00 0.00 N ATOM 0 H ARG A 42 2.418 8.233 -2.599 1.00 0.00 H new ATOM 0 HA ARG A 42 3.082 6.766 -4.978 1.00 0.00 H new ATOM 0 HB2 ARG A 42 0.904 7.570 -4.994 1.00 0.00 H new ATOM 0 HB3 ARG A 42 1.328 9.068 -4.190 1.00 0.00 H new ATOM 0 HG2 ARG A 42 0.744 9.638 -6.434 1.00 0.00 H new ATOM 0 HG3 ARG A 42 2.484 9.806 -6.315 1.00 0.00 H new ATOM 0 HD2 ARG A 42 2.397 7.227 -7.104 1.00 0.00 H new ATOM 0 HD3 ARG A 42 0.865 7.748 -7.778 1.00 0.00 H new ATOM 0 HE ARG A 42 3.475 8.350 -8.816 1.00 0.00 H new ATOM 0 HH11 ARG A 42 0.294 9.786 -8.281 1.00 0.00 H new ATOM 0 HH12 ARG A 42 0.450 10.917 -9.630 1.00 0.00 H new ATOM 0 HH21 ARG A 42 3.666 9.804 -10.548 1.00 0.00 H new ATOM 0 HH22 ARG A 42 2.350 10.927 -10.907 1.00 0.00 H new ATOM 666 N HIS A 43 4.560 9.612 -4.342 1.00 0.00 N ATOM 667 CA HIS A 43 5.637 10.502 -4.761 1.00 0.00 C ATOM 668 C HIS A 43 7.000 9.873 -4.485 1.00 0.00 C ATOM 669 O HIS A 43 7.210 9.210 -3.469 1.00 0.00 O ATOM 670 CB HIS A 43 5.528 11.845 -4.039 1.00 0.00 C ATOM 671 CG HIS A 43 5.986 13.008 -4.864 1.00 0.00 C ATOM 672 ND1 HIS A 43 7.277 13.490 -4.834 1.00 0.00 N ATOM 673 CD2 HIS A 43 5.316 13.785 -5.747 1.00 0.00 C ATOM 674 CE1 HIS A 43 7.382 14.515 -5.661 1.00 0.00 C ATOM 675 NE2 HIS A 43 6.206 14.714 -6.229 1.00 0.00 N ATOM 0 H HIS A 43 4.179 9.817 -3.418 1.00 0.00 H new ATOM 0 HA HIS A 43 5.542 10.666 -5.834 1.00 0.00 H new ATOM 0 HB2 HIS A 43 4.491 12.006 -3.743 1.00 0.00 H new ATOM 0 HB3 HIS A 43 6.118 11.805 -3.123 1.00 0.00 H new ATOM 0 HD2 HIS A 43 4.276 13.692 -6.021 1.00 0.00 H new ATOM 0 HE1 HIS A 43 8.277 15.092 -5.842 1.00 0.00 H new ATOM 0 HE2 HIS A 43 5.993 15.439 -6.914 1.00 0.00 H new ATOM 683 N PRO A 44 7.947 10.083 -5.411 1.00 0.00 N ATOM 684 CA PRO A 44 9.305 9.545 -5.290 1.00 0.00 C ATOM 685 C PRO A 44 10.101 10.223 -4.180 1.00 0.00 C ATOM 686 O PRO A 44 11.294 9.966 -4.011 1.00 0.00 O ATOM 687 CB PRO A 44 9.929 9.845 -6.655 1.00 0.00 C ATOM 688 CG PRO A 44 9.168 11.018 -7.169 1.00 0.00 C ATOM 689 CD PRO A 44 7.766 10.863 -6.646 1.00 0.00 C ATOM 0 HA PRO A 44 9.302 8.486 -5.031 1.00 0.00 H new ATOM 0 HB2 PRO A 44 10.991 10.071 -6.564 1.00 0.00 H new ATOM 0 HB3 PRO A 44 9.842 8.991 -7.327 1.00 0.00 H new ATOM 0 HG2 PRO A 44 9.612 11.952 -6.825 1.00 0.00 H new ATOM 0 HG3 PRO A 44 9.178 11.043 -8.259 1.00 0.00 H new ATOM 0 HD2 PRO A 44 7.302 11.829 -6.447 1.00 0.00 H new ATOM 0 HD3 PRO A 44 7.126 10.343 -7.359 1.00 0.00 H new ATOM 697 N LEU A 45 9.434 11.088 -3.424 1.00 0.00 N ATOM 698 CA LEU A 45 10.080 11.803 -2.329 1.00 0.00 C ATOM 699 C LEU A 45 9.654 11.232 -0.980 1.00 0.00 C ATOM 700 O LEU A 45 10.393 11.315 0.001 1.00 0.00 O ATOM 701 CB LEU A 45 9.738 13.293 -2.395 1.00 0.00 C ATOM 702 CG LEU A 45 10.425 14.091 -3.504 1.00 0.00 C ATOM 703 CD1 LEU A 45 9.978 15.544 -3.471 1.00 0.00 C ATOM 704 CD2 LEU A 45 11.938 13.993 -3.373 1.00 0.00 C ATOM 0 H LEU A 45 8.447 11.311 -3.549 1.00 0.00 H new ATOM 0 HA LEU A 45 11.158 11.678 -2.432 1.00 0.00 H new ATOM 0 HB2 LEU A 45 8.660 13.393 -2.518 1.00 0.00 H new ATOM 0 HB3 LEU A 45 9.993 13.747 -1.437 1.00 0.00 H new ATOM 0 HG LEU A 45 10.136 13.665 -4.465 1.00 0.00 H new ATOM 0 HD11 LEU A 45 10.477 16.096 -4.267 1.00 0.00 H new ATOM 0 HD12 LEU A 45 8.899 15.596 -3.615 1.00 0.00 H new ATOM 0 HD13 LEU A 45 10.237 15.983 -2.507 1.00 0.00 H new ATOM 0 HD21 LEU A 45 12.410 14.567 -4.170 1.00 0.00 H new ATOM 0 HD22 LEU A 45 12.246 14.393 -2.407 1.00 0.00 H new ATOM 0 HD23 LEU A 45 12.243 12.949 -3.448 1.00 0.00 H new ATOM 716 N ASP A 46 8.461 10.649 -0.940 1.00 0.00 N ATOM 717 CA ASP A 46 7.939 10.060 0.287 1.00 0.00 C ATOM 718 C ASP A 46 8.003 8.537 0.229 1.00 0.00 C ATOM 719 O ASP A 46 7.221 7.847 0.884 1.00 0.00 O ATOM 720 CB ASP A 46 6.497 10.514 0.522 1.00 0.00 C ATOM 721 CG ASP A 46 6.415 11.933 1.051 1.00 0.00 C ATOM 722 OD1 ASP A 46 7.229 12.286 1.929 1.00 0.00 O ATOM 723 OD2 ASP A 46 5.537 12.690 0.586 1.00 0.00 O ATOM 0 H ASP A 46 7.837 10.572 -1.743 1.00 0.00 H new ATOM 0 HA ASP A 46 8.559 10.400 1.117 1.00 0.00 H new ATOM 0 HB2 ASP A 46 5.941 10.445 -0.413 1.00 0.00 H new ATOM 0 HB3 ASP A 46 6.017 9.838 1.229 1.00 0.00 H new ATOM 728 N HIS A 47 8.939 8.019 -0.560 1.00 0.00 N ATOM 729 CA HIS A 47 9.104 6.577 -0.704 1.00 0.00 C ATOM 730 C HIS A 47 10.470 6.244 -1.296 1.00 0.00 C ATOM 731 O HIS A 47 10.892 6.842 -2.285 1.00 0.00 O ATOM 732 CB HIS A 47 7.998 6.001 -1.588 1.00 0.00 C ATOM 733 CG HIS A 47 8.349 5.973 -3.044 1.00 0.00 C ATOM 734 ND1 HIS A 47 7.615 6.629 -4.009 1.00 0.00 N ATOM 735 CD2 HIS A 47 9.365 5.363 -3.698 1.00 0.00 C ATOM 736 CE1 HIS A 47 8.162 6.423 -5.193 1.00 0.00 C ATOM 737 NE2 HIS A 47 9.227 5.658 -5.032 1.00 0.00 N ATOM 0 H HIS A 47 9.594 8.576 -1.109 1.00 0.00 H new ATOM 0 HA HIS A 47 9.037 6.128 0.287 1.00 0.00 H new ATOM 0 HB2 HIS A 47 7.771 4.987 -1.258 1.00 0.00 H new ATOM 0 HB3 HIS A 47 7.091 6.591 -1.452 1.00 0.00 H new ATOM 0 HD1 HIS A 47 6.779 7.187 -3.835 1.00 0.00 H new ATOM 0 HD2 HIS A 47 10.140 4.757 -3.253 1.00 0.00 H new ATOM 0 HE1 HIS A 47 7.800 6.813 -6.133 1.00 0.00 H new ATOM 745 N ASP A 48 11.157 5.286 -0.683 1.00 0.00 N ATOM 746 CA ASP A 48 12.476 4.873 -1.149 1.00 0.00 C ATOM 747 C ASP A 48 12.425 4.444 -2.612 1.00 0.00 C ATOM 748 O ASP A 48 12.235 3.267 -2.920 1.00 0.00 O ATOM 749 CB ASP A 48 13.009 3.727 -0.288 1.00 0.00 C ATOM 750 CG ASP A 48 13.000 4.061 1.191 1.00 0.00 C ATOM 751 OD1 ASP A 48 13.294 5.224 1.537 1.00 0.00 O ATOM 752 OD2 ASP A 48 12.699 3.160 2.002 1.00 0.00 O ATOM 0 H ASP A 48 10.822 4.781 0.138 1.00 0.00 H new ATOM 0 HA ASP A 48 13.149 5.726 -1.062 1.00 0.00 H new ATOM 0 HB2 ASP A 48 12.405 2.836 -0.460 1.00 0.00 H new ATOM 0 HB3 ASP A 48 14.026 3.487 -0.597 1.00 0.00 H new ATOM 757 N CYS A 49 12.595 5.408 -3.512 1.00 0.00 N ATOM 758 CA CYS A 49 12.568 5.132 -4.943 1.00 0.00 C ATOM 759 C CYS A 49 13.882 4.507 -5.402 1.00 0.00 C ATOM 760 O CYS A 49 14.954 4.855 -4.906 1.00 0.00 O ATOM 761 CB CYS A 49 12.302 6.419 -5.726 1.00 0.00 C ATOM 762 SG CYS A 49 11.788 6.146 -7.452 1.00 0.00 S ATOM 0 H CYS A 49 12.753 6.387 -3.275 1.00 0.00 H new ATOM 0 HA CYS A 49 11.763 4.423 -5.136 1.00 0.00 H new ATOM 0 HB2 CYS A 49 11.528 6.990 -5.214 1.00 0.00 H new ATOM 0 HB3 CYS A 49 13.205 7.029 -5.719 1.00 0.00 H new ATOM 767 N SER A 50 13.791 3.583 -6.353 1.00 0.00 N ATOM 768 CA SER A 50 14.972 2.906 -6.877 1.00 0.00 C ATOM 769 C SER A 50 15.227 3.305 -8.327 1.00 0.00 C ATOM 770 O SER A 50 16.297 3.809 -8.665 1.00 0.00 O ATOM 771 CB SER A 50 14.804 1.389 -6.775 1.00 0.00 C ATOM 772 OG SER A 50 14.654 0.982 -5.425 1.00 0.00 O ATOM 0 H SER A 50 12.912 3.286 -6.776 1.00 0.00 H new ATOM 0 HA SER A 50 15.831 3.210 -6.278 1.00 0.00 H new ATOM 0 HB2 SER A 50 13.933 1.077 -7.351 1.00 0.00 H new ATOM 0 HB3 SER A 50 15.670 0.894 -7.213 1.00 0.00 H new ATOM 0 HG SER A 50 14.547 0.009 -5.387 1.00 0.00 H new ATOM 778 N GLY A 51 14.235 3.074 -9.181 1.00 0.00 N ATOM 779 CA GLY A 51 14.371 3.414 -10.586 1.00 0.00 C ATOM 780 C GLY A 51 15.323 2.488 -11.317 1.00 0.00 C ATOM 781 O GLY A 51 16.293 2.940 -11.924 1.00 0.00 O ATOM 0 H GLY A 51 13.340 2.658 -8.926 1.00 0.00 H new ATOM 0 HA2 GLY A 51 13.392 3.373 -11.063 1.00 0.00 H new ATOM 0 HA3 GLY A 51 14.727 4.440 -10.675 1.00 0.00 H new ATOM 785 N GLU A 52 15.047 1.189 -11.257 1.00 0.00 N ATOM 786 CA GLU A 52 15.889 0.199 -11.917 1.00 0.00 C ATOM 787 C GLU A 52 16.004 0.491 -13.410 1.00 0.00 C ATOM 788 O GLU A 52 15.003 0.711 -14.090 1.00 0.00 O ATOM 789 CB GLU A 52 15.323 -1.207 -11.704 1.00 0.00 C ATOM 790 CG GLU A 52 16.354 -2.310 -11.874 1.00 0.00 C ATOM 791 CD GLU A 52 15.736 -3.694 -11.860 1.00 0.00 C ATOM 792 OE1 GLU A 52 15.259 -4.143 -12.924 1.00 0.00 O ATOM 793 OE2 GLU A 52 15.729 -4.330 -10.785 1.00 0.00 O ATOM 0 H GLU A 52 14.247 0.798 -10.758 1.00 0.00 H new ATOM 0 HA GLU A 52 16.884 0.254 -11.476 1.00 0.00 H new ATOM 0 HB2 GLU A 52 14.897 -1.270 -10.703 1.00 0.00 H new ATOM 0 HB3 GLU A 52 14.507 -1.372 -12.408 1.00 0.00 H new ATOM 0 HG2 GLU A 52 16.886 -2.163 -12.814 1.00 0.00 H new ATOM 0 HG3 GLU A 52 17.092 -2.238 -11.076 1.00 0.00 H new ATOM 800 N GLY A 53 17.235 0.491 -13.914 1.00 0.00 N ATOM 801 CA GLY A 53 17.460 0.758 -15.322 1.00 0.00 C ATOM 802 C GLY A 53 18.879 0.444 -15.753 1.00 0.00 C ATOM 803 O GLY A 53 19.095 -0.231 -16.760 1.00 0.00 O ATOM 0 H GLY A 53 18.080 0.311 -13.372 1.00 0.00 H new ATOM 0 HA2 GLY A 53 16.764 0.166 -15.916 1.00 0.00 H new ATOM 0 HA3 GLY A 53 17.245 1.806 -15.529 1.00 0.00 H new ATOM 807 N HIS A 54 19.850 0.935 -14.989 1.00 0.00 N ATOM 808 CA HIS A 54 21.257 0.703 -15.298 1.00 0.00 C ATOM 809 C HIS A 54 21.667 -0.720 -14.929 1.00 0.00 C ATOM 810 O HIS A 54 21.692 -1.100 -13.758 1.00 0.00 O ATOM 811 CB HIS A 54 22.136 1.709 -14.555 1.00 0.00 C ATOM 812 CG HIS A 54 21.941 3.123 -15.006 1.00 0.00 C ATOM 813 ND1 HIS A 54 20.731 3.779 -14.925 1.00 0.00 N ATOM 814 CD2 HIS A 54 22.812 4.009 -15.544 1.00 0.00 C ATOM 815 CE1 HIS A 54 20.865 5.006 -15.396 1.00 0.00 C ATOM 816 NE2 HIS A 54 22.118 5.171 -15.777 1.00 0.00 N ATOM 0 H HIS A 54 19.689 1.496 -14.152 1.00 0.00 H new ATOM 0 HA HIS A 54 21.395 0.835 -16.371 1.00 0.00 H new ATOM 0 HB2 HIS A 54 21.925 1.645 -13.488 1.00 0.00 H new ATOM 0 HB3 HIS A 54 23.182 1.434 -14.690 1.00 0.00 H new ATOM 0 HD2 HIS A 54 23.857 3.835 -15.751 1.00 0.00 H new ATOM 0 HE1 HIS A 54 20.083 5.748 -15.459 1.00 0.00 H new ATOM 0 HE2 HIS A 54 22.508 6.023 -16.179 1.00 0.00 H new ATOM 824 N PRO A 55 21.994 -1.526 -15.949 1.00 0.00 N ATOM 825 CA PRO A 55 22.408 -2.919 -15.757 1.00 0.00 C ATOM 826 C PRO A 55 23.780 -3.030 -15.100 1.00 0.00 C ATOM 827 O PRO A 55 24.789 -2.613 -15.670 1.00 0.00 O ATOM 828 CB PRO A 55 22.451 -3.476 -17.182 1.00 0.00 C ATOM 829 CG PRO A 55 22.683 -2.286 -18.048 1.00 0.00 C ATOM 830 CD PRO A 55 21.986 -1.139 -17.370 1.00 0.00 C ATOM 0 HA PRO A 55 21.731 -3.458 -15.094 1.00 0.00 H new ATOM 0 HB2 PRO A 55 23.249 -4.210 -17.296 1.00 0.00 H new ATOM 0 HB3 PRO A 55 21.518 -3.977 -17.439 1.00 0.00 H new ATOM 0 HG2 PRO A 55 23.749 -2.085 -18.158 1.00 0.00 H new ATOM 0 HG3 PRO A 55 22.284 -2.448 -19.049 1.00 0.00 H new ATOM 0 HD2 PRO A 55 22.510 -0.197 -17.533 1.00 0.00 H new ATOM 0 HD3 PRO A 55 20.971 -1.008 -17.745 1.00 0.00 H new ATOM 838 N THR A 56 23.811 -3.596 -13.898 1.00 0.00 N ATOM 839 CA THR A 56 25.059 -3.762 -13.163 1.00 0.00 C ATOM 840 C THR A 56 25.762 -5.056 -13.557 1.00 0.00 C ATOM 841 O THR A 56 25.450 -6.126 -13.035 1.00 0.00 O ATOM 842 CB THR A 56 24.820 -3.764 -11.642 1.00 0.00 C ATOM 843 OG1 THR A 56 23.946 -4.841 -11.285 1.00 0.00 O ATOM 844 CG2 THR A 56 24.217 -2.443 -11.187 1.00 0.00 C ATOM 0 H THR A 56 22.986 -3.947 -13.412 1.00 0.00 H new ATOM 0 HA THR A 56 25.693 -2.914 -13.422 1.00 0.00 H new ATOM 0 HB THR A 56 25.781 -3.897 -11.146 1.00 0.00 H new ATOM 0 HG1 THR A 56 24.213 -5.652 -11.765 1.00 0.00 H new ATOM 0 HG21 THR A 56 24.057 -2.468 -10.109 1.00 0.00 H new ATOM 0 HG22 THR A 56 24.898 -1.628 -11.434 1.00 0.00 H new ATOM 0 HG23 THR A 56 23.264 -2.285 -11.692 1.00 0.00 H new ATOM 852 N SER A 57 26.711 -4.951 -14.481 1.00 0.00 N ATOM 853 CA SER A 57 27.456 -6.115 -14.948 1.00 0.00 C ATOM 854 C SER A 57 26.511 -7.260 -15.298 1.00 0.00 C ATOM 855 O SER A 57 26.785 -8.421 -14.994 1.00 0.00 O ATOM 856 CB SER A 57 28.453 -6.570 -13.880 1.00 0.00 C ATOM 857 OG SER A 57 29.486 -5.616 -13.708 1.00 0.00 O ATOM 0 H SER A 57 26.983 -4.072 -14.921 1.00 0.00 H new ATOM 0 HA SER A 57 28.002 -5.830 -15.847 1.00 0.00 H new ATOM 0 HB2 SER A 57 27.933 -6.722 -12.934 1.00 0.00 H new ATOM 0 HB3 SER A 57 28.884 -7.530 -14.165 1.00 0.00 H new ATOM 0 HG SER A 57 30.109 -5.929 -13.019 1.00 0.00 H new ATOM 863 N SER A 58 25.396 -6.924 -15.940 1.00 0.00 N ATOM 864 CA SER A 58 24.407 -7.922 -16.329 1.00 0.00 C ATOM 865 C SER A 58 24.096 -7.827 -17.819 1.00 0.00 C ATOM 866 O SER A 58 24.040 -6.735 -18.384 1.00 0.00 O ATOM 867 CB SER A 58 23.124 -7.744 -15.516 1.00 0.00 C ATOM 868 OG SER A 58 23.195 -8.449 -14.288 1.00 0.00 O ATOM 0 H SER A 58 25.155 -5.968 -16.202 1.00 0.00 H new ATOM 0 HA SER A 58 24.824 -8.908 -16.125 1.00 0.00 H new ATOM 0 HB2 SER A 58 22.957 -6.685 -15.321 1.00 0.00 H new ATOM 0 HB3 SER A 58 22.271 -8.100 -16.094 1.00 0.00 H new ATOM 0 HG SER A 58 22.363 -8.317 -13.787 1.00 0.00 H new ATOM 874 N GLY A 59 23.894 -8.979 -18.451 1.00 0.00 N ATOM 875 CA GLY A 59 23.591 -9.005 -19.870 1.00 0.00 C ATOM 876 C GLY A 59 23.509 -10.415 -20.420 1.00 0.00 C ATOM 877 O GLY A 59 24.399 -10.879 -21.132 1.00 0.00 O ATOM 0 H GLY A 59 23.935 -9.895 -18.005 1.00 0.00 H new ATOM 0 HA2 GLY A 59 22.644 -8.494 -20.046 1.00 0.00 H new ATOM 0 HA3 GLY A 59 24.357 -8.451 -20.412 1.00 0.00 H new ATOM 881 N PRO A 60 22.419 -11.122 -20.086 1.00 0.00 N ATOM 882 CA PRO A 60 22.198 -12.498 -20.540 1.00 0.00 C ATOM 883 C PRO A 60 21.912 -12.576 -22.036 1.00 0.00 C ATOM 884 O PRO A 60 21.407 -11.624 -22.632 1.00 0.00 O ATOM 885 CB PRO A 60 20.974 -12.944 -19.737 1.00 0.00 C ATOM 886 CG PRO A 60 20.255 -11.682 -19.410 1.00 0.00 C ATOM 887 CD PRO A 60 21.318 -10.631 -19.241 1.00 0.00 C ATOM 0 HA PRO A 60 23.077 -13.124 -20.386 1.00 0.00 H new ATOM 0 HB2 PRO A 60 20.345 -13.619 -20.317 1.00 0.00 H new ATOM 0 HB3 PRO A 60 21.267 -13.478 -18.833 1.00 0.00 H new ATOM 0 HG2 PRO A 60 19.561 -11.411 -20.206 1.00 0.00 H new ATOM 0 HG3 PRO A 60 19.667 -11.793 -18.499 1.00 0.00 H new ATOM 0 HD2 PRO A 60 20.969 -9.651 -19.565 1.00 0.00 H new ATOM 0 HD3 PRO A 60 21.624 -10.532 -18.199 1.00 0.00 H new ATOM 895 N SER A 61 22.235 -13.716 -22.637 1.00 0.00 N ATOM 896 CA SER A 61 22.015 -13.917 -24.065 1.00 0.00 C ATOM 897 C SER A 61 20.578 -14.351 -24.337 1.00 0.00 C ATOM 898 O SER A 61 20.295 -15.540 -24.484 1.00 0.00 O ATOM 899 CB SER A 61 22.988 -14.964 -24.610 1.00 0.00 C ATOM 900 OG SER A 61 22.826 -16.206 -23.947 1.00 0.00 O ATOM 0 H SER A 61 22.650 -14.515 -22.158 1.00 0.00 H new ATOM 0 HA SER A 61 22.192 -12.968 -24.572 1.00 0.00 H new ATOM 0 HB2 SER A 61 22.824 -15.095 -25.680 1.00 0.00 H new ATOM 0 HB3 SER A 61 24.012 -14.613 -24.485 1.00 0.00 H new ATOM 0 HG SER A 61 21.896 -16.503 -24.031 1.00 0.00 H new ATOM 906 N SER A 62 19.675 -13.378 -24.403 1.00 0.00 N ATOM 907 CA SER A 62 18.266 -13.659 -24.653 1.00 0.00 C ATOM 908 C SER A 62 17.896 -13.334 -26.097 1.00 0.00 C ATOM 909 O SER A 62 18.492 -12.457 -26.720 1.00 0.00 O ATOM 910 CB SER A 62 17.386 -12.854 -23.696 1.00 0.00 C ATOM 911 OG SER A 62 16.041 -13.300 -23.741 1.00 0.00 O ATOM 0 H SER A 62 19.894 -12.389 -24.287 1.00 0.00 H new ATOM 0 HA SER A 62 18.097 -14.722 -24.483 1.00 0.00 H new ATOM 0 HB2 SER A 62 17.769 -12.947 -22.680 1.00 0.00 H new ATOM 0 HB3 SER A 62 17.431 -11.797 -23.958 1.00 0.00 H new ATOM 0 HG SER A 62 15.500 -12.770 -23.119 1.00 0.00 H new ATOM 917 N GLY A 63 16.906 -14.049 -26.623 1.00 0.00 N ATOM 918 CA GLY A 63 16.472 -13.823 -27.990 1.00 0.00 C ATOM 919 C GLY A 63 15.938 -12.421 -28.204 1.00 0.00 C ATOM 920 O GLY A 63 16.513 -11.473 -27.671 1.00 0.00 O ATOM 0 H GLY A 63 16.397 -14.781 -26.127 1.00 0.00 H new ATOM 0 HA2 GLY A 63 17.308 -13.997 -28.667 1.00 0.00 H new ATOM 0 HA3 GLY A 63 15.698 -14.546 -28.247 1.00 0.00 H new TER 924 GLY A 63 HETATM 925 ZN ZN A 201 2.157 3.273 0.820 1.00 0.00 ZN HETATM 926 ZN ZN A 401 9.602 5.334 -7.355 1.00 0.00 ZN