USER MOD reduce.3.24.130724 H: found=0, std=0, add=343, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 344 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 Set 1.1: A 37 HIS : no HE2:sc= -1.75 X(o=-2.2,f=-2.3!) USER MOD Set 1.2: A 44 TYR OH : rot 180:sc= -0.402 USER MOD Set 2.1: A 21 LYS NZ :NH3+ 171:sc= 1.2 (180deg=-0.0256) USER MOD Set 2.2: A 31 THR OG1 : rot 180:sc= 0.93 USER MOD Set 3.1: A 16 ASN : amide:sc= -0.389 K(o=-0.39,f=-2.7!) USER MOD Set 3.2: A 18 THR OG1 : rot 180:sc= 0 USER MOD Set 4.1: A 9 LYS NZ :NH3+ 178:sc= -0.936 (180deg=-1.31) USER MOD Set 4.2: A 26 THR OG1 : rot -85:sc= 1.64 USER MOD Single : A 1 ARG N :NH3+ 163:sc= 2.23 (180deg=0.818) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ -176:sc= 1.15 (180deg=1.11) USER MOD Single : A 5 THR OG1 : rot 100:sc= -1.11 USER MOD Single : A 7 SER OG : rot -95:sc= 1.86 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0.877 K(o=0.88,f=-4.7!) USER MOD Single : A 19 ASN : amide:sc= 0 K(o=0,f=-0.64) USER MOD Single : A 22 ASN : amide:sc= 0.0259 K(o=0.026,f=-4.2!) USER MOD Single : A 33 SER OG : rot 15:sc= 0.721 USER MOD Single : A 42 LYS NZ :NH3+ -130:sc= 1.29 (180deg=0.696) USER MOD Single : A 46 TYR OH : rot 180:sc= -0.41 USER MOD Single : A 47 LYS NZ :NH3+ 141:sc=-0.000226 (180deg=-0.0654) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 15.020 -6.377 4.445 1.00 0.00 N ATOM 2 CA ARG A 1 13.607 -6.611 4.766 1.00 0.00 C ATOM 3 C ARG A 1 12.685 -5.839 3.848 1.00 0.00 C ATOM 4 O ARG A 1 13.054 -4.802 3.299 1.00 0.00 O ATOM 5 CB ARG A 1 13.295 -6.261 6.220 1.00 0.00 C ATOM 6 CG ARG A 1 13.796 -7.241 7.256 1.00 0.00 C ATOM 7 CD ARG A 1 13.629 -6.660 8.651 1.00 0.00 C ATOM 8 NE ARG A 1 13.880 -7.667 9.715 1.00 0.00 N ATOM 9 CZ ARG A 1 14.926 -7.656 10.574 1.00 0.00 C ATOM 10 NH1 ARG A 1 15.935 -6.816 10.396 1.00 0.00 N ATOM 11 NH2 ARG A 1 14.971 -8.538 11.585 1.00 0.00 N ATOM 0 H1 ARG A 1 15.612 -6.676 5.246 1.00 0.00 H new ATOM 0 H2 ARG A 1 15.279 -6.925 3.600 1.00 0.00 H new ATOM 0 H3 ARG A 1 15.171 -5.365 4.261 1.00 0.00 H new ATOM 0 HA ARG A 1 13.430 -7.676 4.616 1.00 0.00 H new ATOM 0 HB2 ARG A 1 13.722 -5.282 6.438 1.00 0.00 H new ATOM 0 HB3 ARG A 1 12.214 -6.169 6.328 1.00 0.00 H new ATOM 0 HG2 ARG A 1 13.246 -8.179 7.176 1.00 0.00 H new ATOM 0 HG3 ARG A 1 14.846 -7.470 7.073 1.00 0.00 H new ATOM 0 HD2 ARG A 1 14.315 -5.822 8.778 1.00 0.00 H new ATOM 0 HD3 ARG A 1 12.619 -6.265 8.759 1.00 0.00 H new ATOM 0 HE ARG A 1 13.208 -8.429 9.805 1.00 0.00 H new ATOM 0 HH11 ARG A 1 15.928 -6.170 9.606 1.00 0.00 H new ATOM 0 HH12 ARG A 1 16.719 -6.815 11.049 1.00 0.00 H new ATOM 0 HH21 ARG A 1 14.218 -9.215 11.705 1.00 0.00 H new ATOM 0 HH22 ARG A 1 15.759 -8.531 12.233 1.00 0.00 H new ATOM 27 N MET A 2 11.491 -6.365 3.681 1.00 0.00 N ATOM 28 CA MET A 2 10.430 -5.724 2.945 1.00 0.00 C ATOM 29 C MET A 2 9.422 -5.252 3.928 1.00 0.00 C ATOM 30 O MET A 2 8.647 -6.028 4.466 1.00 0.00 O ATOM 31 CB MET A 2 9.797 -6.672 1.928 1.00 0.00 C ATOM 32 CG MET A 2 10.687 -6.962 0.740 1.00 0.00 C ATOM 33 SD MET A 2 9.990 -8.184 -0.379 1.00 0.00 S ATOM 34 CE MET A 2 11.264 -8.261 -1.639 1.00 0.00 C ATOM 0 H MET A 2 11.228 -7.273 4.064 1.00 0.00 H new ATOM 0 HA MET A 2 10.831 -4.885 2.376 1.00 0.00 H new ATOM 0 HB2 MET A 2 9.548 -7.610 2.423 1.00 0.00 H new ATOM 0 HB3 MET A 2 8.861 -6.240 1.574 1.00 0.00 H new ATOM 0 HG2 MET A 2 10.866 -6.037 0.193 1.00 0.00 H new ATOM 0 HG3 MET A 2 11.655 -7.314 1.096 1.00 0.00 H new ATOM 0 HE1 MET A 2 10.974 -8.980 -2.406 1.00 0.00 H new ATOM 0 HE2 MET A 2 11.388 -7.277 -2.092 1.00 0.00 H new ATOM 0 HE3 MET A 2 12.205 -8.573 -1.186 1.00 0.00 H new ATOM 44 N CYS A 3 9.517 -4.011 4.237 1.00 0.00 N ATOM 45 CA CYS A 3 8.632 -3.390 5.165 1.00 0.00 C ATOM 46 C CYS A 3 7.313 -3.098 4.521 1.00 0.00 C ATOM 47 O CYS A 3 7.225 -2.253 3.619 1.00 0.00 O ATOM 48 CB CYS A 3 9.246 -2.117 5.724 1.00 0.00 C ATOM 49 SG CYS A 3 10.413 -2.345 7.104 1.00 0.00 S ATOM 0 H CYS A 3 10.222 -3.384 3.849 1.00 0.00 H new ATOM 0 HA CYS A 3 8.466 -4.081 5.991 1.00 0.00 H new ATOM 0 HB2 CYS A 3 9.763 -1.600 4.916 1.00 0.00 H new ATOM 0 HB3 CYS A 3 8.441 -1.463 6.057 1.00 0.00 H new ATOM 54 N LYS A 4 6.299 -3.784 4.980 1.00 0.00 N ATOM 55 CA LYS A 4 4.980 -3.619 4.472 1.00 0.00 C ATOM 56 C LYS A 4 4.275 -2.583 5.344 1.00 0.00 C ATOM 57 O LYS A 4 4.005 -2.820 6.511 1.00 0.00 O ATOM 58 CB LYS A 4 4.254 -4.973 4.500 1.00 0.00 C ATOM 59 CG LYS A 4 2.946 -4.981 3.749 1.00 0.00 C ATOM 60 CD LYS A 4 2.290 -6.356 3.697 1.00 0.00 C ATOM 61 CE LYS A 4 1.807 -6.840 5.059 1.00 0.00 C ATOM 62 NZ LYS A 4 1.168 -8.181 4.978 1.00 0.00 N ATOM 0 H LYS A 4 6.376 -4.477 5.724 1.00 0.00 H new ATOM 0 HA LYS A 4 4.988 -3.271 3.439 1.00 0.00 H new ATOM 0 HB2 LYS A 4 4.909 -5.734 4.077 1.00 0.00 H new ATOM 0 HB3 LYS A 4 4.068 -5.253 5.537 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.260 -4.276 4.220 1.00 0.00 H new ATOM 0 HG3 LYS A 4 3.117 -4.629 2.732 1.00 0.00 H new ATOM 0 HD2 LYS A 4 1.445 -6.323 3.009 1.00 0.00 H new ATOM 0 HD3 LYS A 4 3.002 -7.076 3.293 1.00 0.00 H new ATOM 0 HE2 LYS A 4 2.650 -6.881 5.749 1.00 0.00 H new ATOM 0 HE3 LYS A 4 1.095 -6.123 5.467 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 0.793 -8.444 5.912 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 0.390 -8.154 4.288 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 1.873 -8.884 4.678 1.00 0.00 H new ATOM 76 N THR A 5 4.035 -1.447 4.768 1.00 0.00 N ATOM 77 CA THR A 5 3.479 -0.304 5.439 1.00 0.00 C ATOM 78 C THR A 5 2.033 -0.069 4.952 1.00 0.00 C ATOM 79 O THR A 5 1.797 -0.089 3.772 1.00 0.00 O ATOM 80 CB THR A 5 4.358 0.891 5.044 1.00 0.00 C ATOM 81 OG1 THR A 5 5.739 0.568 5.335 1.00 0.00 O ATOM 82 CG2 THR A 5 3.955 2.162 5.754 1.00 0.00 C ATOM 0 H THR A 5 4.227 -1.279 3.780 1.00 0.00 H new ATOM 0 HA THR A 5 3.455 -0.445 6.520 1.00 0.00 H new ATOM 0 HB THR A 5 4.226 1.075 3.978 1.00 0.00 H new ATOM 0 HG1 THR A 5 6.191 0.291 4.511 1.00 0.00 H new ATOM 0 HG21 THR A 5 4.607 2.977 5.440 1.00 0.00 H new ATOM 0 HG22 THR A 5 2.923 2.407 5.504 1.00 0.00 H new ATOM 0 HG23 THR A 5 4.044 2.021 6.831 1.00 0.00 H new ATOM 90 N PRO A 6 1.057 0.121 5.844 1.00 0.00 N ATOM 91 CA PRO A 6 -0.321 0.375 5.433 1.00 0.00 C ATOM 92 C PRO A 6 -0.479 1.768 4.839 1.00 0.00 C ATOM 93 O PRO A 6 -0.286 2.765 5.528 1.00 0.00 O ATOM 94 CB PRO A 6 -1.139 0.241 6.726 1.00 0.00 C ATOM 95 CG PRO A 6 -0.174 -0.148 7.807 1.00 0.00 C ATOM 96 CD PRO A 6 1.212 0.137 7.299 1.00 0.00 C ATOM 0 HA PRO A 6 -0.646 -0.317 4.657 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -1.635 1.181 6.969 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -1.919 -0.512 6.614 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -0.372 0.416 8.719 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -0.282 -1.204 8.056 1.00 0.00 H new ATOM 0 HD2 PRO A 6 1.578 1.101 7.652 1.00 0.00 H new ATOM 0 HD3 PRO A 6 1.924 -0.617 7.634 1.00 0.00 H new ATOM 104 N SER A 7 -0.800 1.802 3.561 1.00 0.00 N ATOM 105 CA SER A 7 -0.962 3.024 2.789 1.00 0.00 C ATOM 106 C SER A 7 -2.018 3.936 3.407 1.00 0.00 C ATOM 107 O SER A 7 -3.107 3.453 3.858 1.00 0.00 O ATOM 108 CB SER A 7 -1.398 2.616 1.415 1.00 0.00 C ATOM 109 OG SER A 7 -0.726 1.429 1.060 1.00 0.00 O ATOM 0 H SER A 7 -0.961 0.957 3.013 1.00 0.00 H new ATOM 0 HA SER A 7 -0.024 3.578 2.769 1.00 0.00 H new ATOM 0 HB2 SER A 7 -2.477 2.461 1.392 1.00 0.00 H new ATOM 0 HB3 SER A 7 -1.174 3.406 0.698 1.00 0.00 H new ATOM 0 HG SER A 7 0.077 1.650 0.544 1.00 0.00 H new ATOM 115 N GLY A 8 -1.736 5.209 3.402 1.00 0.00 N ATOM 116 CA GLY A 8 -2.591 6.171 4.013 1.00 0.00 C ATOM 117 C GLY A 8 -3.605 6.779 3.067 1.00 0.00 C ATOM 118 O GLY A 8 -4.702 7.125 3.492 1.00 0.00 O ATOM 0 H GLY A 8 -0.901 5.604 2.970 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -3.119 5.699 4.842 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.980 6.968 4.437 1.00 0.00 H new ATOM 122 N LYS A 9 -3.285 6.880 1.774 1.00 0.00 N ATOM 123 CA LYS A 9 -4.209 7.553 0.865 1.00 0.00 C ATOM 124 C LYS A 9 -5.112 6.551 0.266 1.00 0.00 C ATOM 125 O LYS A 9 -6.157 6.873 -0.303 1.00 0.00 O ATOM 126 CB LYS A 9 -3.492 8.201 -0.276 1.00 0.00 C ATOM 127 CG LYS A 9 -2.260 8.934 0.103 1.00 0.00 C ATOM 128 CD LYS A 9 -1.873 9.891 -0.958 1.00 0.00 C ATOM 129 CE LYS A 9 -1.523 9.175 -2.244 1.00 0.00 C ATOM 130 NZ LYS A 9 -1.050 10.093 -3.280 1.00 0.00 N ATOM 0 H LYS A 9 -2.430 6.521 1.349 1.00 0.00 H new ATOM 0 HA LYS A 9 -4.742 8.305 1.447 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -3.232 7.435 -1.007 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -4.174 8.894 -0.769 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -2.422 9.468 1.040 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -1.449 8.227 0.275 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -2.692 10.588 -1.138 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -1.020 10.482 -0.624 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -0.754 8.429 -2.044 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -2.399 8.639 -2.609 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -0.791 9.553 -4.130 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -1.804 10.769 -3.516 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -0.218 10.611 -2.932 1.00 0.00 H new ATOM 193 N TYR A 13 -10.592 -0.727 -2.978 1.00 0.00 N ATOM 194 CA TYR A 13 -10.220 -2.115 -3.161 1.00 0.00 C ATOM 195 C TYR A 13 -8.886 -2.271 -3.853 1.00 0.00 C ATOM 196 O TYR A 13 -8.709 -1.841 -4.992 1.00 0.00 O ATOM 197 CB TYR A 13 -11.282 -2.874 -3.949 1.00 0.00 C ATOM 198 CG TYR A 13 -12.288 -3.592 -3.100 1.00 0.00 C ATOM 199 CD1 TYR A 13 -13.493 -3.008 -2.738 1.00 0.00 C ATOM 200 CD2 TYR A 13 -12.021 -4.874 -2.662 1.00 0.00 C ATOM 201 CE1 TYR A 13 -14.406 -3.696 -1.958 1.00 0.00 C ATOM 202 CE2 TYR A 13 -12.911 -5.566 -1.889 1.00 0.00 C ATOM 203 CZ TYR A 13 -14.109 -4.978 -1.534 1.00 0.00 C ATOM 204 OH TYR A 13 -15.012 -5.664 -0.762 1.00 0.00 O ATOM 0 HA TYR A 13 -10.137 -2.537 -2.159 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -11.807 -2.172 -4.597 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -10.788 -3.598 -4.597 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -13.721 -2.005 -3.068 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -11.087 -5.341 -2.937 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -15.343 -3.235 -1.683 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -12.678 -6.567 -1.558 1.00 0.00 H new ATOM 0 HH TYR A 13 -14.653 -6.551 -0.549 1.00 0.00 H new ATOM 214 N CYS A 14 -7.957 -2.911 -3.189 1.00 0.00 N ATOM 215 CA CYS A 14 -6.678 -3.183 -3.785 1.00 0.00 C ATOM 216 C CYS A 14 -6.746 -4.514 -4.535 1.00 0.00 C ATOM 217 O CYS A 14 -6.226 -5.535 -4.093 1.00 0.00 O ATOM 218 CB CYS A 14 -5.553 -3.205 -2.740 1.00 0.00 C ATOM 219 SG CYS A 14 -3.871 -2.987 -3.420 1.00 0.00 S ATOM 0 H CYS A 14 -8.065 -3.253 -2.234 1.00 0.00 H new ATOM 0 HA CYS A 14 -6.445 -2.380 -4.484 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -5.739 -2.418 -2.010 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -5.593 -4.153 -2.204 1.00 0.00 H new ATOM 224 N VAL A 15 -7.570 -4.533 -5.548 1.00 0.00 N ATOM 225 CA VAL A 15 -7.629 -5.638 -6.486 1.00 0.00 C ATOM 226 C VAL A 15 -6.398 -5.626 -7.394 1.00 0.00 C ATOM 227 O VAL A 15 -5.845 -6.669 -7.724 1.00 0.00 O ATOM 228 CB VAL A 15 -8.940 -5.633 -7.347 1.00 0.00 C ATOM 229 CG1 VAL A 15 -10.154 -5.924 -6.483 1.00 0.00 C ATOM 230 CG2 VAL A 15 -9.133 -4.302 -8.076 1.00 0.00 C ATOM 0 H VAL A 15 -8.227 -3.780 -5.753 1.00 0.00 H new ATOM 0 HA VAL A 15 -7.640 -6.555 -5.897 1.00 0.00 H new ATOM 0 HB VAL A 15 -8.835 -6.420 -8.094 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -11.051 -5.915 -7.102 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -10.043 -6.904 -6.018 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -10.240 -5.162 -5.708 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -10.052 -4.338 -8.662 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -9.198 -3.494 -7.347 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -8.287 -4.124 -8.739 1.00 0.00 H new ATOM 240 N ASN A 16 -5.947 -4.433 -7.720 1.00 0.00 N ATOM 241 CA ASN A 16 -4.825 -4.231 -8.611 1.00 0.00 C ATOM 242 C ASN A 16 -3.630 -3.707 -7.841 1.00 0.00 C ATOM 243 O ASN A 16 -3.684 -2.617 -7.253 1.00 0.00 O ATOM 244 CB ASN A 16 -5.220 -3.261 -9.744 1.00 0.00 C ATOM 245 CG ASN A 16 -4.060 -2.861 -10.655 1.00 0.00 C ATOM 246 OD1 ASN A 16 -3.095 -3.595 -10.828 1.00 0.00 O ATOM 247 ND2 ASN A 16 -4.160 -1.693 -11.250 1.00 0.00 N ATOM 0 H ASN A 16 -6.354 -3.566 -7.369 1.00 0.00 H new ATOM 0 HA ASN A 16 -4.547 -5.186 -9.057 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -6.000 -3.724 -10.349 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -5.650 -2.361 -9.304 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -3.421 -1.375 -11.877 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -4.977 -1.105 -11.085 1.00 0.00 H new ATOM 254 N ASN A 17 -2.550 -4.473 -7.865 1.00 0.00 N ATOM 255 CA ASN A 17 -1.319 -4.122 -7.148 1.00 0.00 C ATOM 256 C ASN A 17 -0.694 -2.862 -7.705 1.00 0.00 C ATOM 257 O ASN A 17 -0.074 -2.106 -6.982 1.00 0.00 O ATOM 258 CB ASN A 17 -0.280 -5.262 -7.159 1.00 0.00 C ATOM 259 CG ASN A 17 -0.715 -6.501 -6.391 1.00 0.00 C ATOM 260 OD1 ASN A 17 -0.530 -6.590 -5.183 1.00 0.00 O ATOM 261 ND2 ASN A 17 -1.241 -7.489 -7.085 1.00 0.00 N ATOM 0 H ASN A 17 -2.495 -5.353 -8.378 1.00 0.00 H new ATOM 0 HA ASN A 17 -1.616 -3.948 -6.114 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -0.073 -5.541 -8.192 1.00 0.00 H new ATOM 0 HB3 ASN A 17 0.654 -4.893 -6.735 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -1.506 -8.356 -6.618 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -1.384 -7.387 -8.090 1.00 0.00 H new ATOM 268 N THR A 18 -0.884 -2.624 -8.985 1.00 0.00 N ATOM 269 CA THR A 18 -0.359 -1.448 -9.645 1.00 0.00 C ATOM 270 C THR A 18 -1.096 -0.165 -9.141 1.00 0.00 C ATOM 271 O THR A 18 -0.536 0.922 -9.152 1.00 0.00 O ATOM 272 CB THR A 18 -0.532 -1.613 -11.165 1.00 0.00 C ATOM 273 OG1 THR A 18 -0.010 -2.899 -11.527 1.00 0.00 O ATOM 274 CG2 THR A 18 0.231 -0.535 -11.929 1.00 0.00 C ATOM 0 H THR A 18 -1.410 -3.244 -9.600 1.00 0.00 H new ATOM 0 HA THR A 18 0.700 -1.337 -9.411 1.00 0.00 H new ATOM 0 HB THR A 18 -1.588 -1.523 -11.419 1.00 0.00 H new ATOM 0 HG1 THR A 18 -0.109 -3.032 -12.493 1.00 0.00 H new ATOM 0 HG21 THR A 18 0.089 -0.679 -13.000 1.00 0.00 H new ATOM 0 HG22 THR A 18 -0.143 0.448 -11.642 1.00 0.00 H new ATOM 0 HG23 THR A 18 1.293 -0.603 -11.691 1.00 0.00 H new ATOM 282 N ASN A 19 -2.331 -0.324 -8.644 1.00 0.00 N ATOM 283 CA ASN A 19 -3.104 0.806 -8.123 1.00 0.00 C ATOM 284 C ASN A 19 -2.507 1.180 -6.794 1.00 0.00 C ATOM 285 O ASN A 19 -2.207 2.347 -6.530 1.00 0.00 O ATOM 286 CB ASN A 19 -4.581 0.415 -7.935 1.00 0.00 C ATOM 287 CG ASN A 19 -5.455 1.578 -7.484 1.00 0.00 C ATOM 288 OD1 ASN A 19 -5.202 2.718 -7.818 1.00 0.00 O ATOM 289 ND2 ASN A 19 -6.488 1.287 -6.720 1.00 0.00 N ATOM 0 H ASN A 19 -2.812 -1.222 -8.593 1.00 0.00 H new ATOM 0 HA ASN A 19 -3.066 1.641 -8.822 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -4.968 0.020 -8.874 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -4.647 -0.388 -7.200 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -7.104 2.030 -6.390 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -6.672 0.318 -6.458 1.00 0.00 H new ATOM 296 N CYS A 20 -2.265 0.138 -5.993 1.00 0.00 N ATOM 297 CA CYS A 20 -1.613 0.251 -4.690 1.00 0.00 C ATOM 298 C CYS A 20 -0.319 0.929 -4.886 1.00 0.00 C ATOM 299 O CYS A 20 0.034 1.880 -4.196 1.00 0.00 O ATOM 300 CB CYS A 20 -1.259 -1.131 -4.176 1.00 0.00 C ATOM 301 SG CYS A 20 -0.698 -1.170 -2.471 1.00 0.00 S ATOM 0 H CYS A 20 -2.521 -0.819 -6.237 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.277 0.779 -4.006 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.133 -1.776 -4.273 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.480 -1.553 -4.811 1.00 0.00 H new ATOM 306 N LYS A 21 0.360 0.424 -5.887 1.00 0.00 N ATOM 307 CA LYS A 21 1.647 0.816 -6.242 1.00 0.00 C ATOM 308 C LYS A 21 1.673 2.308 -6.456 1.00 0.00 C ATOM 309 O LYS A 21 2.433 2.987 -5.835 1.00 0.00 O ATOM 310 CB LYS A 21 2.025 0.129 -7.520 1.00 0.00 C ATOM 311 CG LYS A 21 3.414 -0.401 -7.631 1.00 0.00 C ATOM 312 CD LYS A 21 3.505 -1.181 -8.923 1.00 0.00 C ATOM 313 CE LYS A 21 4.885 -1.688 -9.187 1.00 0.00 C ATOM 314 NZ LYS A 21 5.358 -2.657 -8.158 1.00 0.00 N ATOM 0 H LYS A 21 -0.015 -0.308 -6.490 1.00 0.00 H new ATOM 0 HA LYS A 21 2.348 0.549 -5.451 1.00 0.00 H new ATOM 0 HB2 LYS A 21 1.335 -0.701 -7.673 1.00 0.00 H new ATOM 0 HB3 LYS A 21 1.866 0.831 -8.339 1.00 0.00 H new ATOM 0 HG2 LYS A 21 4.137 0.415 -7.625 1.00 0.00 H new ATOM 0 HG3 LYS A 21 3.649 -1.041 -6.780 1.00 0.00 H new ATOM 0 HD2 LYS A 21 2.813 -2.022 -8.886 1.00 0.00 H new ATOM 0 HD3 LYS A 21 3.190 -0.546 -9.751 1.00 0.00 H new ATOM 0 HE2 LYS A 21 4.909 -2.166 -10.166 1.00 0.00 H new ATOM 0 HE3 LYS A 21 5.574 -0.844 -9.227 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 6.251 -3.087 -8.471 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 5.510 -2.160 -7.257 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 4.643 -3.401 -8.027 1.00 0.00 H new ATOM 328 N ASN A 22 0.775 2.799 -7.303 1.00 0.00 N ATOM 329 CA ASN A 22 0.718 4.217 -7.657 1.00 0.00 C ATOM 330 C ASN A 22 0.435 5.076 -6.453 1.00 0.00 C ATOM 331 O ASN A 22 1.069 6.124 -6.260 1.00 0.00 O ATOM 332 CB ASN A 22 -0.321 4.502 -8.751 1.00 0.00 C ATOM 333 CG ASN A 22 0.027 3.870 -10.084 1.00 0.00 C ATOM 334 OD1 ASN A 22 1.204 3.662 -10.406 1.00 0.00 O ATOM 335 ND2 ASN A 22 -0.977 3.575 -10.877 1.00 0.00 N ATOM 0 H ASN A 22 0.066 2.228 -7.764 1.00 0.00 H new ATOM 0 HA ASN A 22 1.703 4.472 -8.049 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -1.293 4.134 -8.424 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -0.416 5.580 -8.881 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -0.800 3.160 -11.792 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -1.934 3.760 -10.578 1.00 0.00 H new ATOM 342 N VAL A 23 -0.490 4.639 -5.629 1.00 0.00 N ATOM 343 CA VAL A 23 -0.838 5.377 -4.428 1.00 0.00 C ATOM 344 C VAL A 23 0.361 5.410 -3.464 1.00 0.00 C ATOM 345 O VAL A 23 0.707 6.467 -2.941 1.00 0.00 O ATOM 346 CB VAL A 23 -2.094 4.800 -3.731 1.00 0.00 C ATOM 347 CG1 VAL A 23 -2.457 5.635 -2.530 1.00 0.00 C ATOM 348 CG2 VAL A 23 -3.279 4.716 -4.702 1.00 0.00 C ATOM 0 H VAL A 23 -1.017 3.776 -5.765 1.00 0.00 H new ATOM 0 HA VAL A 23 -1.084 6.397 -4.724 1.00 0.00 H new ATOM 0 HB VAL A 23 -1.860 3.789 -3.399 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -3.342 5.217 -2.050 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -1.627 5.636 -1.823 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -2.665 6.657 -2.847 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -4.146 4.307 -4.183 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -3.516 5.713 -5.074 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -3.018 4.068 -5.539 1.00 0.00 H new ATOM 358 N CYS A 24 1.012 4.285 -3.300 1.00 0.00 N ATOM 359 CA CYS A 24 2.216 4.186 -2.486 1.00 0.00 C ATOM 360 C CYS A 24 3.351 5.019 -3.069 1.00 0.00 C ATOM 361 O CYS A 24 4.055 5.711 -2.351 1.00 0.00 O ATOM 362 CB CYS A 24 2.627 2.726 -2.333 1.00 0.00 C ATOM 363 SG CYS A 24 1.518 1.791 -1.269 1.00 0.00 S ATOM 0 H CYS A 24 0.727 3.403 -3.726 1.00 0.00 H new ATOM 0 HA CYS A 24 1.995 4.589 -1.498 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.658 2.258 -3.317 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.637 2.679 -1.926 1.00 0.00 H new ATOM 368 N ARG A 25 3.488 4.988 -4.377 1.00 0.00 N ATOM 369 CA ARG A 25 4.513 5.753 -5.073 1.00 0.00 C ATOM 370 C ARG A 25 4.243 7.247 -4.956 1.00 0.00 C ATOM 371 O ARG A 25 5.149 8.052 -5.020 1.00 0.00 O ATOM 372 CB ARG A 25 4.615 5.304 -6.529 1.00 0.00 C ATOM 373 CG ARG A 25 5.102 3.862 -6.653 1.00 0.00 C ATOM 374 CD ARG A 25 4.802 3.276 -8.016 1.00 0.00 C ATOM 375 NE ARG A 25 5.621 3.851 -9.072 1.00 0.00 N ATOM 376 CZ ARG A 25 5.219 4.133 -10.329 1.00 0.00 C ATOM 377 NH1 ARG A 25 3.940 3.965 -10.691 1.00 0.00 N ATOM 378 NH2 ARG A 25 6.103 4.604 -11.218 1.00 0.00 N ATOM 0 H ARG A 25 2.894 4.433 -4.993 1.00 0.00 H new ATOM 0 HA ARG A 25 5.477 5.562 -4.601 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.640 5.399 -7.006 1.00 0.00 H new ATOM 0 HB3 ARG A 25 5.298 5.964 -7.064 1.00 0.00 H new ATOM 0 HG2 ARG A 25 6.176 3.826 -6.471 1.00 0.00 H new ATOM 0 HG3 ARG A 25 4.628 3.252 -5.884 1.00 0.00 H new ATOM 0 HD2 ARG A 25 4.961 2.198 -7.986 1.00 0.00 H new ATOM 0 HD3 ARG A 25 3.750 3.436 -8.251 1.00 0.00 H new ATOM 0 HE ARG A 25 6.592 4.061 -8.840 1.00 0.00 H new ATOM 0 HH11 ARG A 25 3.259 3.621 -10.014 1.00 0.00 H new ATOM 0 HH12 ARG A 25 3.647 4.181 -11.644 1.00 0.00 H new ATOM 0 HH21 ARG A 25 7.075 4.748 -10.944 1.00 0.00 H new ATOM 0 HH22 ARG A 25 5.804 4.819 -12.169 1.00 0.00 H new ATOM 392 N THR A 26 2.981 7.603 -4.772 1.00 0.00 N ATOM 393 CA THR A 26 2.630 8.978 -4.556 1.00 0.00 C ATOM 394 C THR A 26 2.749 9.408 -3.077 1.00 0.00 C ATOM 395 O THR A 26 3.019 10.564 -2.799 1.00 0.00 O ATOM 396 CB THR A 26 1.260 9.348 -5.154 1.00 0.00 C ATOM 397 OG1 THR A 26 0.282 8.325 -4.951 1.00 0.00 O ATOM 398 CG2 THR A 26 1.359 9.714 -6.608 1.00 0.00 C ATOM 0 H THR A 26 2.194 6.954 -4.770 1.00 0.00 H new ATOM 0 HA THR A 26 3.375 9.554 -5.105 1.00 0.00 H new ATOM 0 HB THR A 26 0.923 10.231 -4.612 1.00 0.00 H new ATOM 0 HG1 THR A 26 0.359 7.653 -5.660 1.00 0.00 H new ATOM 0 HG21 THR A 26 0.369 9.968 -6.988 1.00 0.00 H new ATOM 0 HG22 THR A 26 2.022 10.571 -6.723 1.00 0.00 H new ATOM 0 HG23 THR A 26 1.757 8.869 -7.170 1.00 0.00 H new ATOM 406 N GLU A 27 2.410 8.506 -2.157 1.00 0.00 N ATOM 407 CA GLU A 27 2.718 8.696 -0.719 1.00 0.00 C ATOM 408 C GLU A 27 4.224 8.899 -0.492 1.00 0.00 C ATOM 409 O GLU A 27 4.630 9.794 0.242 1.00 0.00 O ATOM 410 CB GLU A 27 2.191 7.518 0.130 1.00 0.00 C ATOM 411 CG GLU A 27 0.692 7.473 0.149 1.00 0.00 C ATOM 412 CD GLU A 27 0.050 6.365 0.974 1.00 0.00 C ATOM 413 OE1 GLU A 27 0.514 6.074 2.073 1.00 0.00 O ATOM 414 OE2 GLU A 27 -1.025 5.855 0.550 1.00 0.00 O ATOM 0 H GLU A 27 1.923 7.635 -2.369 1.00 0.00 H new ATOM 0 HA GLU A 27 2.204 9.601 -0.394 1.00 0.00 H new ATOM 0 HB2 GLU A 27 2.578 6.580 -0.269 1.00 0.00 H new ATOM 0 HB3 GLU A 27 2.565 7.609 1.150 1.00 0.00 H new ATOM 0 HG2 GLU A 27 0.328 8.430 0.523 1.00 0.00 H new ATOM 0 HG3 GLU A 27 0.342 7.378 -0.879 1.00 0.00 H new ATOM 421 N GLY A 28 5.030 8.073 -1.128 1.00 0.00 N ATOM 422 CA GLY A 28 6.470 8.213 -1.018 1.00 0.00 C ATOM 423 C GLY A 28 7.148 6.884 -0.801 1.00 0.00 C ATOM 424 O GLY A 28 8.039 6.750 0.035 1.00 0.00 O ATOM 0 H GLY A 28 4.718 7.304 -1.721 1.00 0.00 H new ATOM 0 HA2 GLY A 28 6.860 8.676 -1.924 1.00 0.00 H new ATOM 0 HA3 GLY A 28 6.708 8.882 -0.191 1.00 0.00 H new ATOM 428 N PHE A 29 6.720 5.897 -1.543 1.00 0.00 N ATOM 429 CA PHE A 29 7.242 4.561 -1.426 1.00 0.00 C ATOM 430 C PHE A 29 7.652 4.055 -2.787 1.00 0.00 C ATOM 431 O PHE A 29 7.057 4.442 -3.790 1.00 0.00 O ATOM 432 CB PHE A 29 6.182 3.620 -0.857 1.00 0.00 C ATOM 433 CG PHE A 29 5.740 3.933 0.533 1.00 0.00 C ATOM 434 CD1 PHE A 29 6.300 3.278 1.609 1.00 0.00 C ATOM 435 CD2 PHE A 29 4.741 4.862 0.762 1.00 0.00 C ATOM 436 CE1 PHE A 29 5.875 3.544 2.889 1.00 0.00 C ATOM 437 CE2 PHE A 29 4.309 5.143 2.034 1.00 0.00 C ATOM 438 CZ PHE A 29 4.875 4.481 3.105 1.00 0.00 C ATOM 0 H PHE A 29 5.993 5.999 -2.251 1.00 0.00 H new ATOM 0 HA PHE A 29 8.102 4.586 -0.757 1.00 0.00 H new ATOM 0 HB2 PHE A 29 5.311 3.640 -1.512 1.00 0.00 H new ATOM 0 HB3 PHE A 29 6.573 2.603 -0.877 1.00 0.00 H new ATOM 0 HD1 PHE A 29 7.080 2.549 1.445 1.00 0.00 H new ATOM 0 HD2 PHE A 29 4.293 5.376 -0.076 1.00 0.00 H new ATOM 0 HE1 PHE A 29 6.319 3.024 3.725 1.00 0.00 H new ATOM 0 HE2 PHE A 29 3.533 5.876 2.196 1.00 0.00 H new ATOM 0 HZ PHE A 29 4.540 4.692 4.110 1.00 0.00 H new ATOM 448 N PRO A 30 8.670 3.181 -2.846 1.00 0.00 N ATOM 449 CA PRO A 30 9.128 2.596 -4.105 1.00 0.00 C ATOM 450 C PRO A 30 8.042 1.755 -4.784 1.00 0.00 C ATOM 451 O PRO A 30 7.901 1.758 -6.016 1.00 0.00 O ATOM 452 CB PRO A 30 10.304 1.689 -3.696 1.00 0.00 C ATOM 453 CG PRO A 30 10.219 1.543 -2.214 1.00 0.00 C ATOM 454 CD PRO A 30 9.482 2.738 -1.696 1.00 0.00 C ATOM 0 HA PRO A 30 9.400 3.370 -4.823 1.00 0.00 H new ATOM 0 HB2 PRO A 30 10.237 0.718 -4.188 1.00 0.00 H new ATOM 0 HB3 PRO A 30 11.257 2.130 -3.990 1.00 0.00 H new ATOM 0 HG2 PRO A 30 9.698 0.624 -1.947 1.00 0.00 H new ATOM 0 HG3 PRO A 30 11.215 1.484 -1.775 1.00 0.00 H new ATOM 0 HD2 PRO A 30 8.857 2.482 -0.841 1.00 0.00 H new ATOM 0 HD3 PRO A 30 10.168 3.519 -1.367 1.00 0.00 H new ATOM 462 N THR A 31 7.264 1.039 -3.993 1.00 0.00 N ATOM 463 CA THR A 31 6.282 0.177 -4.543 1.00 0.00 C ATOM 464 C THR A 31 5.154 -0.055 -3.540 1.00 0.00 C ATOM 465 O THR A 31 5.268 0.301 -2.363 1.00 0.00 O ATOM 466 CB THR A 31 6.944 -1.174 -4.997 1.00 0.00 C ATOM 467 OG1 THR A 31 5.973 -2.109 -5.549 1.00 0.00 O ATOM 468 CG2 THR A 31 7.712 -1.819 -3.843 1.00 0.00 C ATOM 0 H THR A 31 7.307 1.050 -2.974 1.00 0.00 H new ATOM 0 HA THR A 31 5.845 0.647 -5.424 1.00 0.00 H new ATOM 0 HB THR A 31 7.646 -0.929 -5.794 1.00 0.00 H new ATOM 0 HG1 THR A 31 6.429 -2.933 -5.819 1.00 0.00 H new ATOM 0 HG21 THR A 31 8.161 -2.753 -4.182 1.00 0.00 H new ATOM 0 HG22 THR A 31 8.496 -1.141 -3.504 1.00 0.00 H new ATOM 0 HG23 THR A 31 7.028 -2.023 -3.020 1.00 0.00 H new ATOM 476 N GLY A 32 4.100 -0.646 -4.016 1.00 0.00 N ATOM 477 CA GLY A 32 2.965 -0.945 -3.239 1.00 0.00 C ATOM 478 C GLY A 32 2.409 -2.222 -3.742 1.00 0.00 C ATOM 479 O GLY A 32 2.630 -2.567 -4.925 1.00 0.00 O ATOM 0 H GLY A 32 4.017 -0.938 -4.990 1.00 0.00 H new ATOM 0 HA2 GLY A 32 3.232 -1.031 -2.186 1.00 0.00 H new ATOM 0 HA3 GLY A 32 2.226 -0.148 -3.316 1.00 0.00 H new ATOM 483 N SER A 33 1.767 -2.933 -2.897 1.00 0.00 N ATOM 484 CA SER A 33 1.206 -4.223 -3.191 1.00 0.00 C ATOM 485 C SER A 33 0.028 -4.515 -2.240 1.00 0.00 C ATOM 486 O SER A 33 -0.058 -3.941 -1.160 1.00 0.00 O ATOM 487 CB SER A 33 2.314 -5.265 -3.114 1.00 0.00 C ATOM 488 OG SER A 33 3.218 -5.123 -4.209 1.00 0.00 O ATOM 0 H SER A 33 1.603 -2.632 -1.936 1.00 0.00 H new ATOM 0 HA SER A 33 0.796 -4.251 -4.201 1.00 0.00 H new ATOM 0 HB2 SER A 33 2.855 -5.159 -2.174 1.00 0.00 H new ATOM 0 HB3 SER A 33 1.880 -6.265 -3.121 1.00 0.00 H new ATOM 0 HG SER A 33 3.072 -4.257 -4.643 1.00 0.00 H new ATOM 494 N CYS A 34 -0.851 -5.393 -2.637 1.00 0.00 N ATOM 495 CA CYS A 34 -2.093 -5.595 -1.931 1.00 0.00 C ATOM 496 C CYS A 34 -1.980 -6.682 -0.877 1.00 0.00 C ATOM 497 O CYS A 34 -1.158 -7.594 -0.991 1.00 0.00 O ATOM 498 CB CYS A 34 -3.192 -5.940 -2.920 1.00 0.00 C ATOM 499 SG CYS A 34 -3.363 -4.749 -4.302 1.00 0.00 S ATOM 0 H CYS A 34 -0.731 -5.989 -3.456 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.337 -4.667 -1.415 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.997 -6.930 -3.331 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -4.140 -5.998 -2.386 1.00 0.00 H new ATOM 504 N ASP A 35 -2.818 -6.576 0.130 1.00 0.00 N ATOM 505 CA ASP A 35 -2.837 -7.478 1.259 1.00 0.00 C ATOM 506 C ASP A 35 -4.269 -7.609 1.786 1.00 0.00 C ATOM 507 O ASP A 35 -5.126 -6.728 1.534 1.00 0.00 O ATOM 508 CB ASP A 35 -1.931 -6.887 2.322 1.00 0.00 C ATOM 509 CG ASP A 35 -1.895 -7.626 3.650 1.00 0.00 C ATOM 510 OD1 ASP A 35 -1.072 -8.545 3.799 1.00 0.00 O ATOM 511 OD2 ASP A 35 -2.638 -7.233 4.582 1.00 0.00 O ATOM 0 H ASP A 35 -3.523 -5.841 0.187 1.00 0.00 H new ATOM 0 HA ASP A 35 -2.490 -8.472 0.977 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -0.917 -6.844 1.925 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -2.244 -5.860 2.508 1.00 0.00 H new ATOM 516 N PHE A 36 -4.534 -8.677 2.486 1.00 0.00 N ATOM 517 CA PHE A 36 -5.820 -8.936 3.045 1.00 0.00 C ATOM 518 C PHE A 36 -5.720 -9.018 4.541 1.00 0.00 C ATOM 519 O PHE A 36 -5.125 -9.933 5.095 1.00 0.00 O ATOM 520 CB PHE A 36 -6.457 -10.210 2.441 1.00 0.00 C ATOM 521 CG PHE A 36 -7.620 -10.797 3.235 1.00 0.00 C ATOM 522 CD1 PHE A 36 -8.639 -10.000 3.757 1.00 0.00 C ATOM 523 CD2 PHE A 36 -7.677 -12.162 3.456 1.00 0.00 C ATOM 524 CE1 PHE A 36 -9.677 -10.559 4.477 1.00 0.00 C ATOM 525 CE2 PHE A 36 -8.716 -12.724 4.176 1.00 0.00 C ATOM 526 CZ PHE A 36 -9.717 -11.920 4.686 1.00 0.00 C ATOM 0 H PHE A 36 -3.845 -9.402 2.684 1.00 0.00 H new ATOM 0 HA PHE A 36 -6.482 -8.108 2.791 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -6.806 -9.980 1.434 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -5.684 -10.972 2.344 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -8.616 -8.932 3.596 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -6.899 -12.798 3.060 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -10.458 -9.929 4.876 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -8.745 -13.791 4.339 1.00 0.00 H new ATOM 0 HZ PHE A 36 -10.529 -12.358 5.247 1.00 0.00 H new ATOM 536 N HIS A 37 -6.289 -8.039 5.185 1.00 0.00 N ATOM 537 CA HIS A 37 -6.312 -8.008 6.623 1.00 0.00 C ATOM 538 C HIS A 37 -7.630 -7.378 7.073 1.00 0.00 C ATOM 539 O HIS A 37 -7.838 -7.106 8.251 1.00 0.00 O ATOM 540 CB HIS A 37 -5.103 -7.188 7.146 1.00 0.00 C ATOM 541 CG HIS A 37 -5.295 -5.700 7.195 1.00 0.00 C ATOM 542 ND1 HIS A 37 -5.528 -5.019 8.365 1.00 0.00 N ATOM 543 CD2 HIS A 37 -5.250 -4.768 6.229 1.00 0.00 C ATOM 544 CE1 HIS A 37 -5.612 -3.738 8.115 1.00 0.00 C ATOM 545 NE2 HIS A 37 -5.439 -3.548 6.826 1.00 0.00 N ATOM 0 H HIS A 37 -6.746 -7.246 4.735 1.00 0.00 H new ATOM 0 HA HIS A 37 -6.238 -9.018 7.027 1.00 0.00 H new ATOM 0 HB2 HIS A 37 -4.858 -7.537 8.149 1.00 0.00 H new ATOM 0 HB3 HIS A 37 -4.241 -7.404 6.514 1.00 0.00 H new ATOM 0 HD1 HIS A 37 -5.621 -5.446 9.286 1.00 0.00 H new ATOM 0 HD2 HIS A 37 -5.094 -4.947 5.175 1.00 0.00 H new ATOM 0 HE1 HIS A 37 -5.793 -2.964 8.847 1.00 0.00 H new ATOM 554 N VAL A 38 -8.492 -7.131 6.108 1.00 0.00 N ATOM 555 CA VAL A 38 -9.747 -6.426 6.317 1.00 0.00 C ATOM 556 C VAL A 38 -10.772 -6.953 5.368 1.00 0.00 C ATOM 557 O VAL A 38 -10.415 -7.612 4.409 1.00 0.00 O ATOM 558 CB VAL A 38 -9.622 -4.869 6.111 1.00 0.00 C ATOM 559 CG1 VAL A 38 -8.973 -4.186 7.302 1.00 0.00 C ATOM 560 CG2 VAL A 38 -8.818 -4.546 4.840 1.00 0.00 C ATOM 0 H VAL A 38 -8.341 -7.417 5.141 1.00 0.00 H new ATOM 0 HA VAL A 38 -10.038 -6.597 7.353 1.00 0.00 H new ATOM 0 HB VAL A 38 -10.637 -4.486 6.008 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -8.908 -3.114 7.116 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -9.573 -4.363 8.195 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -7.972 -4.590 7.452 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -8.746 -3.465 4.720 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -7.817 -4.969 4.925 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -9.321 -4.975 3.973 1.00 0.00 H new ATOM 570 N ALA A 39 -12.034 -6.658 5.627 1.00 0.00 N ATOM 571 CA ALA A 39 -13.110 -7.062 4.746 1.00 0.00 C ATOM 572 C ALA A 39 -13.069 -6.208 3.492 1.00 0.00 C ATOM 573 O ALA A 39 -13.731 -5.184 3.382 1.00 0.00 O ATOM 574 CB ALA A 39 -14.465 -6.971 5.443 1.00 0.00 C ATOM 0 H ALA A 39 -12.338 -6.135 6.448 1.00 0.00 H new ATOM 0 HA ALA A 39 -12.974 -8.107 4.469 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -15.250 -7.281 4.754 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -14.470 -7.624 6.316 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -14.644 -5.943 5.758 1.00 0.00 H new ATOM 580 N GLY A 40 -12.201 -6.593 2.620 1.00 0.00 N ATOM 581 CA GLY A 40 -11.960 -5.906 1.421 1.00 0.00 C ATOM 582 C GLY A 40 -10.564 -6.203 0.982 1.00 0.00 C ATOM 583 O GLY A 40 -10.074 -7.307 1.205 1.00 0.00 O ATOM 0 H GLY A 40 -11.625 -7.426 2.737 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -12.672 -6.216 0.656 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -12.093 -4.834 1.565 1.00 0.00 H new ATOM 587 N ARG A 41 -9.904 -5.242 0.397 1.00 0.00 N ATOM 588 CA ARG A 41 -8.549 -5.428 -0.079 1.00 0.00 C ATOM 589 C ARG A 41 -7.742 -4.206 0.220 1.00 0.00 C ATOM 590 O ARG A 41 -8.039 -3.132 -0.294 1.00 0.00 O ATOM 591 CB ARG A 41 -8.529 -5.742 -1.579 1.00 0.00 C ATOM 592 CG ARG A 41 -9.118 -7.093 -1.889 1.00 0.00 C ATOM 593 CD ARG A 41 -9.172 -7.468 -3.358 1.00 0.00 C ATOM 594 NE ARG A 41 -7.838 -7.668 -3.946 1.00 0.00 N ATOM 595 CZ ARG A 41 -7.483 -8.668 -4.775 1.00 0.00 C ATOM 596 NH1 ARG A 41 -8.332 -9.668 -5.042 1.00 0.00 N ATOM 597 NH2 ARG A 41 -6.269 -8.663 -5.331 1.00 0.00 N ATOM 0 H ARG A 41 -10.283 -4.309 0.234 1.00 0.00 H new ATOM 0 HA ARG A 41 -8.109 -6.280 0.439 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -9.085 -4.974 -2.116 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -7.502 -5.704 -1.942 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -8.539 -7.851 -1.361 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -10.131 -7.128 -1.487 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -9.755 -8.381 -3.474 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -9.693 -6.685 -3.909 1.00 0.00 H new ATOM 0 HE ARG A 41 -7.117 -6.988 -3.704 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -9.259 -9.678 -4.616 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -8.052 -10.420 -5.672 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -5.618 -7.905 -5.127 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -5.993 -9.417 -5.960 1.00 0.00 H new ATOM 611 N LYS A 42 -6.713 -4.363 1.011 1.00 0.00 N ATOM 612 CA LYS A 42 -5.951 -3.243 1.469 1.00 0.00 C ATOM 613 C LYS A 42 -4.635 -3.169 0.730 1.00 0.00 C ATOM 614 O LYS A 42 -4.080 -4.170 0.332 1.00 0.00 O ATOM 615 CB LYS A 42 -5.754 -3.316 3.009 1.00 0.00 C ATOM 616 CG LYS A 42 -4.955 -2.159 3.649 1.00 0.00 C ATOM 617 CD LYS A 42 -5.520 -0.767 3.330 1.00 0.00 C ATOM 618 CE LYS A 42 -4.770 0.305 4.102 1.00 0.00 C ATOM 619 NZ LYS A 42 -5.165 1.710 3.710 1.00 0.00 N ATOM 0 H LYS A 42 -6.385 -5.267 1.351 1.00 0.00 H new ATOM 0 HA LYS A 42 -6.497 -2.324 1.256 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -6.737 -3.355 3.479 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -5.250 -4.253 3.246 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -4.938 -2.295 4.730 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -3.922 -2.209 3.305 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -5.442 -0.574 2.260 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -6.579 -0.732 3.584 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -4.950 0.168 5.168 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -3.700 0.177 3.941 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -4.310 2.269 3.513 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -5.762 1.678 2.859 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -5.695 2.151 4.488 1.00 0.00 H new ATOM 633 N CYS A 43 -4.220 -1.980 0.489 1.00 0.00 N ATOM 634 CA CYS A 43 -2.969 -1.685 -0.135 1.00 0.00 C ATOM 635 C CYS A 43 -1.930 -1.476 0.928 1.00 0.00 C ATOM 636 O CYS A 43 -2.242 -0.932 2.024 1.00 0.00 O ATOM 637 CB CYS A 43 -3.149 -0.423 -0.946 1.00 0.00 C ATOM 638 SG CYS A 43 -1.672 0.348 -1.630 1.00 0.00 S ATOM 0 H CYS A 43 -4.759 -1.148 0.728 1.00 0.00 H new ATOM 0 HA CYS A 43 -2.647 -2.502 -0.782 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -3.823 -0.648 -1.772 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -3.651 0.312 -0.316 1.00 0.00 H new ATOM 643 N TYR A 44 -0.753 -1.957 0.664 1.00 0.00 N ATOM 644 CA TYR A 44 0.367 -1.775 1.508 1.00 0.00 C ATOM 645 C TYR A 44 1.548 -1.372 0.701 1.00 0.00 C ATOM 646 O TYR A 44 1.788 -1.879 -0.387 1.00 0.00 O ATOM 647 CB TYR A 44 0.699 -3.016 2.275 1.00 0.00 C ATOM 648 CG TYR A 44 -0.172 -3.289 3.461 1.00 0.00 C ATOM 649 CD1 TYR A 44 -1.422 -3.823 3.314 1.00 0.00 C ATOM 650 CD2 TYR A 44 0.292 -3.048 4.737 1.00 0.00 C ATOM 651 CE1 TYR A 44 -2.194 -4.121 4.400 1.00 0.00 C ATOM 652 CE2 TYR A 44 -0.467 -3.326 5.831 1.00 0.00 C ATOM 653 CZ TYR A 44 -1.703 -3.868 5.665 1.00 0.00 C ATOM 654 OH TYR A 44 -2.447 -4.179 6.758 1.00 0.00 O ATOM 0 H TYR A 44 -0.549 -2.503 -0.173 1.00 0.00 H new ATOM 0 HA TYR A 44 0.111 -0.993 2.222 1.00 0.00 H new ATOM 0 HB2 TYR A 44 0.640 -3.868 1.598 1.00 0.00 H new ATOM 0 HB3 TYR A 44 1.733 -2.949 2.613 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -1.805 -4.012 2.322 1.00 0.00 H new ATOM 0 HD2 TYR A 44 1.279 -2.630 4.871 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -3.177 -4.549 4.271 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -0.092 -3.118 6.822 1.00 0.00 H new ATOM 0 HH TYR A 44 -1.954 -3.937 7.569 1.00 0.00 H new ATOM 664 N CYS A 45 2.278 -0.499 1.231 1.00 0.00 N ATOM 665 CA CYS A 45 3.415 0.022 0.600 1.00 0.00 C ATOM 666 C CYS A 45 4.627 -0.738 1.045 1.00 0.00 C ATOM 667 O CYS A 45 4.794 -1.017 2.231 1.00 0.00 O ATOM 668 CB CYS A 45 3.536 1.480 0.950 1.00 0.00 C ATOM 669 SG CYS A 45 2.055 2.449 0.566 1.00 0.00 S ATOM 0 H CYS A 45 2.101 -0.105 2.155 1.00 0.00 H new ATOM 0 HA CYS A 45 3.329 -0.077 -0.482 1.00 0.00 H new ATOM 0 HB2 CYS A 45 3.753 1.572 2.014 1.00 0.00 H new ATOM 0 HB3 CYS A 45 4.385 1.904 0.414 1.00 0.00 H new ATOM 674 N TYR A 46 5.461 -1.078 0.119 1.00 0.00 N ATOM 675 CA TYR A 46 6.633 -1.827 0.421 1.00 0.00 C ATOM 676 C TYR A 46 7.846 -0.982 0.287 1.00 0.00 C ATOM 677 O TYR A 46 7.996 -0.238 -0.684 1.00 0.00 O ATOM 678 CB TYR A 46 6.748 -3.088 -0.423 1.00 0.00 C ATOM 679 CG TYR A 46 5.788 -4.193 -0.053 1.00 0.00 C ATOM 680 CD1 TYR A 46 4.422 -4.090 -0.290 1.00 0.00 C ATOM 681 CD2 TYR A 46 6.259 -5.351 0.532 1.00 0.00 C ATOM 682 CE1 TYR A 46 3.568 -5.103 0.042 1.00 0.00 C ATOM 683 CE2 TYR A 46 5.417 -6.375 0.869 1.00 0.00 C ATOM 684 CZ TYR A 46 4.066 -6.254 0.619 1.00 0.00 C ATOM 685 OH TYR A 46 3.210 -7.285 0.945 1.00 0.00 O ATOM 0 H TYR A 46 5.349 -0.844 -0.867 1.00 0.00 H new ATOM 0 HA TYR A 46 6.549 -2.150 1.459 1.00 0.00 H new ATOM 0 HB2 TYR A 46 6.588 -2.823 -1.468 1.00 0.00 H new ATOM 0 HB3 TYR A 46 7.766 -3.469 -0.343 1.00 0.00 H new ATOM 0 HD1 TYR A 46 4.029 -3.193 -0.745 1.00 0.00 H new ATOM 0 HD2 TYR A 46 7.316 -5.451 0.728 1.00 0.00 H new ATOM 0 HE1 TYR A 46 2.509 -5.004 -0.146 1.00 0.00 H new ATOM 0 HE2 TYR A 46 5.807 -7.272 1.327 1.00 0.00 H new ATOM 0 HH TYR A 46 3.721 -8.021 1.341 1.00 0.00 H new ATOM 695 N LYS A 47 8.691 -1.075 1.263 1.00 0.00 N ATOM 696 CA LYS A 47 9.911 -0.331 1.281 1.00 0.00 C ATOM 697 C LYS A 47 11.008 -1.152 1.925 1.00 0.00 C ATOM 698 O LYS A 47 10.765 -1.863 2.915 1.00 0.00 O ATOM 699 CB LYS A 47 9.742 1.040 1.979 1.00 0.00 C ATOM 700 CG LYS A 47 9.172 0.989 3.394 1.00 0.00 C ATOM 701 CD LYS A 47 9.101 2.384 4.002 1.00 0.00 C ATOM 702 CE LYS A 47 8.463 2.370 5.386 1.00 0.00 C ATOM 703 NZ LYS A 47 9.241 1.561 6.361 1.00 0.00 N ATOM 0 H LYS A 47 8.554 -1.674 2.077 1.00 0.00 H new ATOM 0 HA LYS A 47 10.195 -0.120 0.250 1.00 0.00 H new ATOM 0 HB2 LYS A 47 10.714 1.533 2.015 1.00 0.00 H new ATOM 0 HB3 LYS A 47 9.091 1.663 1.366 1.00 0.00 H new ATOM 0 HG2 LYS A 47 8.176 0.546 3.374 1.00 0.00 H new ATOM 0 HG3 LYS A 47 9.794 0.347 4.018 1.00 0.00 H new ATOM 0 HD2 LYS A 47 10.105 2.802 4.070 1.00 0.00 H new ATOM 0 HD3 LYS A 47 8.528 3.038 3.345 1.00 0.00 H new ATOM 0 HE2 LYS A 47 8.377 3.393 5.754 1.00 0.00 H new ATOM 0 HE3 LYS A 47 7.451 1.971 5.313 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 9.239 2.036 7.286 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 8.809 0.620 6.454 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 10.220 1.461 6.026 1.00 0.00 H new ATOM 717 N PRO A 48 12.201 -1.113 1.357 1.00 0.00 N ATOM 718 CA PRO A 48 13.342 -1.845 1.876 1.00 0.00 C ATOM 719 C PRO A 48 13.854 -1.262 3.191 1.00 0.00 C ATOM 720 O PRO A 48 14.151 -0.073 3.310 1.00 0.00 O ATOM 721 CB PRO A 48 14.400 -1.698 0.774 1.00 0.00 C ATOM 722 CG PRO A 48 14.039 -0.437 0.067 1.00 0.00 C ATOM 723 CD PRO A 48 12.542 -0.343 0.139 1.00 0.00 C ATOM 0 HA PRO A 48 13.090 -2.881 2.102 1.00 0.00 H new ATOM 0 HB2 PRO A 48 15.404 -1.642 1.194 1.00 0.00 H new ATOM 0 HB3 PRO A 48 14.385 -2.551 0.095 1.00 0.00 H new ATOM 0 HG2 PRO A 48 14.508 0.425 0.541 1.00 0.00 H new ATOM 0 HG3 PRO A 48 14.380 -0.457 -0.968 1.00 0.00 H new ATOM 0 HD2 PRO A 48 12.209 0.692 0.213 1.00 0.00 H new ATOM 0 HD3 PRO A 48 12.071 -0.767 -0.748 1.00 0.00 H new ATOM 731 N CYS A 49 13.853 -2.087 4.160 1.00 0.00 N ATOM 732 CA CYS A 49 14.433 -1.825 5.440 1.00 0.00 C ATOM 733 C CYS A 49 15.467 -2.902 5.659 1.00 0.00 C ATOM 734 O CYS A 49 15.453 -3.863 4.903 1.00 0.00 O ATOM 735 CB CYS A 49 13.329 -1.831 6.498 1.00 0.00 C ATOM 736 SG CYS A 49 12.076 -3.133 6.262 1.00 0.00 S ATOM 0 H CYS A 49 13.430 -3.013 4.093 1.00 0.00 H new ATOM 0 HA CYS A 49 14.913 -0.848 5.503 1.00 0.00 H new ATOM 0 HB2 CYS A 49 13.784 -1.954 7.481 1.00 0.00 H new ATOM 0 HB3 CYS A 49 12.833 -0.860 6.495 1.00 0.00 H new ATOM 741 N PRO A 50 16.424 -2.742 6.588 1.00 0.00 N ATOM 742 CA PRO A 50 17.429 -3.785 6.866 1.00 0.00 C ATOM 743 C PRO A 50 16.769 -5.104 7.285 1.00 0.00 C ATOM 744 O PRO A 50 16.332 -5.204 8.437 1.00 0.00 O ATOM 745 CB PRO A 50 18.260 -3.195 8.026 1.00 0.00 C ATOM 746 CG PRO A 50 17.440 -2.075 8.571 1.00 0.00 C ATOM 747 CD PRO A 50 16.642 -1.547 7.418 1.00 0.00 C ATOM 748 OXT PRO A 50 16.646 -6.033 6.437 1.00 0.00 O ATOM 0 HA PRO A 50 18.031 -4.025 5.989 1.00 0.00 H new ATOM 0 HB2 PRO A 50 18.456 -3.947 8.791 1.00 0.00 H new ATOM 0 HB3 PRO A 50 19.228 -2.838 7.674 1.00 0.00 H new ATOM 0 HG2 PRO A 50 16.786 -2.423 9.371 1.00 0.00 H new ATOM 0 HG3 PRO A 50 18.075 -1.297 8.995 1.00 0.00 H new ATOM 0 HD2 PRO A 50 15.700 -1.108 7.747 1.00 0.00 H new ATOM 0 HD3 PRO A 50 17.183 -0.772 6.875 1.00 0.00 H new