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= -1.14 K(o=-0.61,f=-4.4!) USER MOD Set 1.2: A 44 TYR OH : rot 126:sc= 0.523 USER MOD Set 2.1: A 21 LYS NZ :NH3+ 176:sc= 1.17 (180deg=0) USER MOD Set 2.2: A 31 THR OG1 : rot -170:sc= 0.93 USER MOD Set 3.1: A 16 ASN : amide:sc= -0.116 K(o=-0.11,f=-2.3!) USER MOD Set 3.2: A 18 THR OG1 : rot 180:sc= 0.00693 USER MOD Set 4.1: A 7 SER OG : rot -95:sc= 1.78 USER MOD Set 4.2: A 42 LYS NZ :NH3+ 178:sc= 1.62 (180deg=0.891) USER MOD Single : A 1 ARG N :NH3+ 160:sc= 2.13 (180deg=0.819) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ -172:sc= 1.08 (180deg=0.962) USER MOD Single : A 5 THR OG1 : rot -119:sc= -0.336 USER MOD Single : A 9 LYS NZ :NH3+ -179:sc= -1.62! (180deg=-1.99!) USER MOD Single : A 13 TYR OH : rot 180:sc= -0.0498 USER MOD Single : A 17 ASN : amide:sc= 0.637 K(o=0.64,f=-3.5!) USER MOD Single : A 19 ASN : amide:sc= -0.886 K(o=-0.89,f=-2.5!) USER MOD Single : A 22 ASN : amide:sc= 0.0736 K(o=0.074,f=-4.9!) USER MOD Single : A 26 THR OG1 : rot 78:sc= 1.2 USER MOD Single : A 33 SER OG : rot 19:sc= 0.781 USER MOD Single : A 46 TYR OH : rot 180:sc= -0.827 USER MOD Single : A 47 LYS NZ :NH3+ 178:sc=-0.00444 (180deg=-0.0151) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 14.955 -6.559 3.966 1.00 0.00 N ATOM 2 CA ARG A 1 13.558 -6.820 4.358 1.00 0.00 C ATOM 3 C ARG A 1 12.586 -5.969 3.573 1.00 0.00 C ATOM 4 O ARG A 1 12.929 -4.895 3.103 1.00 0.00 O ATOM 5 CB ARG A 1 13.343 -6.601 5.858 1.00 0.00 C ATOM 6 CG ARG A 1 13.916 -7.684 6.750 1.00 0.00 C ATOM 7 CD ARG A 1 13.859 -7.267 8.211 1.00 0.00 C ATOM 8 NE ARG A 1 14.228 -8.380 9.123 1.00 0.00 N ATOM 9 CZ ARG A 1 15.366 -8.452 9.855 1.00 0.00 C ATOM 10 NH1 ARG A 1 16.336 -7.566 9.683 1.00 0.00 N ATOM 11 NH2 ARG A 1 15.534 -9.455 10.729 1.00 0.00 N ATOM 0 H1 ARG A 1 15.593 -6.882 4.721 1.00 0.00 H new ATOM 0 H2 ARG A 1 15.171 -7.072 3.087 1.00 0.00 H new ATOM 0 H3 ARG A 1 15.088 -5.539 3.813 1.00 0.00 H new ATOM 0 HA ARG A 1 13.363 -7.867 4.127 1.00 0.00 H new ATOM 0 HB2 ARG A 1 13.788 -5.646 6.138 1.00 0.00 H new ATOM 0 HB3 ARG A 1 12.273 -6.522 6.049 1.00 0.00 H new ATOM 0 HG2 ARG A 1 13.358 -8.610 6.609 1.00 0.00 H new ATOM 0 HG3 ARG A 1 14.948 -7.887 6.465 1.00 0.00 H new ATOM 0 HD2 ARG A 1 14.533 -6.426 8.374 1.00 0.00 H new ATOM 0 HD3 ARG A 1 12.853 -6.921 8.450 1.00 0.00 H new ATOM 0 HE ARG A 1 13.570 -9.155 9.205 1.00 0.00 H new ATOM 0 HH11 ARG A 1 16.230 -6.821 8.995 1.00 0.00 H new ATOM 0 HH12 ARG A 1 17.189 -7.629 10.239 1.00 0.00 H new ATOM 0 HH21 ARG A 1 14.806 -10.161 10.841 1.00 0.00 H new ATOM 0 HH22 ARG A 1 16.389 -9.512 11.282 1.00 0.00 H new ATOM 27 N MET A 2 11.381 -6.468 3.432 1.00 0.00 N ATOM 28 CA MET A 2 10.300 -5.755 2.795 1.00 0.00 C ATOM 29 C MET A 2 9.357 -5.297 3.854 1.00 0.00 C ATOM 30 O MET A 2 8.720 -6.097 4.520 1.00 0.00 O ATOM 31 CB MET A 2 9.580 -6.635 1.775 1.00 0.00 C ATOM 32 CG MET A 2 10.406 -6.926 0.539 1.00 0.00 C ATOM 33 SD MET A 2 9.595 -8.062 -0.595 1.00 0.00 S ATOM 34 CE MET A 2 10.807 -8.161 -1.913 1.00 0.00 C ATOM 0 H MET A 2 11.120 -7.397 3.763 1.00 0.00 H new ATOM 0 HA MET A 2 10.699 -4.899 2.251 1.00 0.00 H new ATOM 0 HB2 MET A 2 9.306 -7.577 2.249 1.00 0.00 H new ATOM 0 HB3 MET A 2 8.653 -6.147 1.476 1.00 0.00 H new ATOM 0 HG2 MET A 2 10.616 -5.991 0.020 1.00 0.00 H new ATOM 0 HG3 MET A 2 11.366 -7.345 0.840 1.00 0.00 H new ATOM 0 HE1 MET A 2 10.444 -8.831 -2.692 1.00 0.00 H new ATOM 0 HE2 MET A 2 10.968 -7.169 -2.334 1.00 0.00 H new ATOM 0 HE3 MET A 2 11.747 -8.543 -1.515 1.00 0.00 H new ATOM 44 N CYS A 3 9.353 -4.035 4.064 1.00 0.00 N ATOM 45 CA CYS A 3 8.490 -3.424 5.028 1.00 0.00 C ATOM 46 C CYS A 3 7.167 -3.106 4.407 1.00 0.00 C ATOM 47 O CYS A 3 7.104 -2.369 3.418 1.00 0.00 O ATOM 48 CB CYS A 3 9.124 -2.162 5.581 1.00 0.00 C ATOM 49 SG CYS A 3 10.297 -2.397 6.930 1.00 0.00 S ATOM 0 H CYS A 3 9.955 -3.378 3.568 1.00 0.00 H new ATOM 0 HA CYS A 3 8.335 -4.124 5.849 1.00 0.00 H new ATOM 0 HB2 CYS A 3 9.635 -1.648 4.767 1.00 0.00 H new ATOM 0 HB3 CYS A 3 8.330 -1.501 5.927 1.00 0.00 H new ATOM 54 N LYS A 4 6.128 -3.663 4.975 1.00 0.00 N ATOM 55 CA LYS A 4 4.799 -3.447 4.505 1.00 0.00 C ATOM 56 C LYS A 4 4.144 -2.377 5.389 1.00 0.00 C ATOM 57 O LYS A 4 3.904 -2.594 6.568 1.00 0.00 O ATOM 58 CB LYS A 4 4.030 -4.784 4.544 1.00 0.00 C ATOM 59 CG LYS A 4 2.698 -4.746 3.840 1.00 0.00 C ATOM 60 CD LYS A 4 2.025 -6.114 3.740 1.00 0.00 C ATOM 61 CE LYS A 4 1.615 -6.688 5.090 1.00 0.00 C ATOM 62 NZ LYS A 4 0.964 -8.022 4.950 1.00 0.00 N ATOM 0 H LYS A 4 6.190 -4.283 5.783 1.00 0.00 H new ATOM 0 HA LYS A 4 4.792 -3.092 3.475 1.00 0.00 H new ATOM 0 HB2 LYS A 4 4.647 -5.560 4.090 1.00 0.00 H new ATOM 0 HB3 LYS A 4 3.872 -5.070 5.584 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.035 -4.061 4.369 1.00 0.00 H new ATOM 0 HG3 LYS A 4 2.837 -4.344 2.837 1.00 0.00 H new ATOM 0 HD2 LYS A 4 1.142 -6.031 3.106 1.00 0.00 H new ATOM 0 HD3 LYS A 4 2.705 -6.810 3.249 1.00 0.00 H new ATOM 0 HE2 LYS A 4 2.494 -6.778 5.729 1.00 0.00 H new ATOM 0 HE3 LYS A 4 0.930 -5.999 5.585 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 0.579 -8.318 5.869 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 0.193 -7.961 4.255 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 1.666 -8.719 4.628 1.00 0.00 H new ATOM 76 N THR A 5 3.924 -1.231 4.817 1.00 0.00 N ATOM 77 CA THR A 5 3.394 -0.072 5.495 1.00 0.00 C ATOM 78 C THR A 5 1.978 0.276 4.962 1.00 0.00 C ATOM 79 O THR A 5 1.766 0.288 3.775 1.00 0.00 O ATOM 80 CB THR A 5 4.383 1.084 5.234 1.00 0.00 C ATOM 81 OG1 THR A 5 5.673 0.732 5.788 1.00 0.00 O ATOM 82 CG2 THR A 5 3.903 2.400 5.807 1.00 0.00 C ATOM 0 H THR A 5 4.114 -1.065 3.829 1.00 0.00 H new ATOM 0 HA THR A 5 3.290 -0.257 6.564 1.00 0.00 H new ATOM 0 HB THR A 5 4.460 1.226 4.156 1.00 0.00 H new ATOM 0 HG1 THR A 5 5.922 1.384 6.476 1.00 0.00 H new ATOM 0 HG21 THR A 5 4.636 3.178 5.595 1.00 0.00 H new ATOM 0 HG22 THR A 5 2.948 2.668 5.354 1.00 0.00 H new ATOM 0 HG23 THR A 5 3.778 2.303 6.886 1.00 0.00 H new ATOM 90 N PRO A 6 0.991 0.519 5.842 1.00 0.00 N ATOM 91 CA PRO A 6 -0.383 0.839 5.420 1.00 0.00 C ATOM 92 C PRO A 6 -0.507 2.183 4.671 1.00 0.00 C ATOM 93 O PRO A 6 0.023 3.194 5.103 1.00 0.00 O ATOM 94 CB PRO A 6 -1.167 0.884 6.739 1.00 0.00 C ATOM 95 CG PRO A 6 -0.143 1.142 7.790 1.00 0.00 C ATOM 96 CD PRO A 6 1.126 0.496 7.312 1.00 0.00 C ATOM 0 HA PRO A 6 -0.752 0.102 4.707 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -1.922 1.670 6.722 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -1.689 -0.056 6.920 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -0.001 2.212 7.940 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -0.455 0.724 8.747 1.00 0.00 H new ATOM 0 HD2 PRO A 6 2.006 1.047 7.643 1.00 0.00 H new ATOM 0 HD3 PRO A 6 1.226 -0.521 7.690 1.00 0.00 H new ATOM 104 N SER A 7 -1.204 2.150 3.545 1.00 0.00 N ATOM 105 CA SER A 7 -1.457 3.334 2.722 1.00 0.00 C ATOM 106 C SER A 7 -2.454 4.292 3.399 1.00 0.00 C ATOM 107 O SER A 7 -3.401 3.830 4.102 1.00 0.00 O ATOM 108 CB SER A 7 -2.036 2.865 1.399 1.00 0.00 C ATOM 109 OG SER A 7 -3.119 1.937 1.638 1.00 0.00 O ATOM 0 H SER A 7 -1.615 1.296 3.169 1.00 0.00 H new ATOM 0 HA SER A 7 -0.522 3.875 2.579 1.00 0.00 H new ATOM 0 HB2 SER A 7 -2.397 3.719 0.827 1.00 0.00 H new ATOM 0 HB3 SER A 7 -1.260 2.386 0.802 1.00 0.00 H new ATOM 0 HG SER A 7 -2.777 1.019 1.603 1.00 0.00 H new ATOM 115 N GLY A 8 -2.282 5.588 3.174 1.00 0.00 N ATOM 116 CA GLY A 8 -3.164 6.561 3.745 1.00 0.00 C ATOM 117 C GLY A 8 -4.221 7.053 2.764 1.00 0.00 C ATOM 118 O GLY A 8 -5.438 7.074 3.102 1.00 0.00 O ATOM 0 H GLY A 8 -1.535 5.976 2.598 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -3.657 6.130 4.616 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -2.580 7.411 4.098 1.00 0.00 H new ATOM 122 N LYS A 9 -3.821 7.380 1.520 1.00 0.00 N ATOM 123 CA LYS A 9 -4.776 7.968 0.594 1.00 0.00 C ATOM 124 C LYS A 9 -5.446 6.961 -0.243 1.00 0.00 C ATOM 125 O LYS A 9 -6.236 7.280 -1.119 1.00 0.00 O ATOM 126 CB LYS A 9 -4.207 9.050 -0.252 1.00 0.00 C ATOM 127 CG LYS A 9 -3.079 8.667 -1.087 1.00 0.00 C ATOM 128 CD LYS A 9 -1.979 9.495 -0.680 1.00 0.00 C ATOM 129 CE LYS A 9 -0.941 9.510 -1.687 1.00 0.00 C ATOM 130 NZ LYS A 9 0.208 10.325 -1.191 1.00 0.00 N ATOM 0 H LYS A 9 -2.878 7.249 1.154 1.00 0.00 H new ATOM 0 HA LYS A 9 -5.525 8.431 1.237 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -4.997 9.437 -0.895 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -3.894 9.868 0.397 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -2.840 7.611 -0.958 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -3.308 8.815 -2.142 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -2.331 10.511 -0.500 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -1.572 9.127 0.262 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -0.614 8.493 -1.906 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -1.325 9.928 -2.617 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 0.952 10.354 -1.917 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -0.115 11.292 -0.987 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 0.588 9.897 -0.323 1.00 0.00 H new ATOM 193 N TYR A 13 -10.674 -0.820 -3.137 1.00 0.00 N ATOM 194 CA TYR A 13 -10.271 -2.205 -3.224 1.00 0.00 C ATOM 195 C TYR A 13 -8.931 -2.366 -3.902 1.00 0.00 C ATOM 196 O TYR A 13 -8.775 -2.036 -5.070 1.00 0.00 O ATOM 197 CB TYR A 13 -11.317 -3.020 -3.981 1.00 0.00 C ATOM 198 CG TYR A 13 -12.257 -3.794 -3.102 1.00 0.00 C ATOM 199 CD1 TYR A 13 -13.412 -3.229 -2.581 1.00 0.00 C ATOM 200 CD2 TYR A 13 -11.978 -5.109 -2.801 1.00 0.00 C ATOM 201 CE1 TYR A 13 -14.259 -3.970 -1.777 1.00 0.00 C ATOM 202 CE2 TYR A 13 -12.804 -5.854 -2.010 1.00 0.00 C ATOM 203 CZ TYR A 13 -13.948 -5.287 -1.494 1.00 0.00 C ATOM 204 OH TYR A 13 -14.774 -6.034 -0.699 1.00 0.00 O ATOM 0 HA TYR A 13 -10.182 -2.573 -2.202 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -11.899 -2.346 -4.610 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -10.806 -3.716 -4.647 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -13.652 -2.200 -2.805 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -11.083 -5.562 -3.201 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -15.156 -3.524 -1.374 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -12.562 -6.883 -1.790 1.00 0.00 H new ATOM 0 HH TYR A 13 -14.407 -6.938 -0.603 1.00 0.00 H new ATOM 214 N CYS A 14 -7.975 -2.900 -3.190 1.00 0.00 N ATOM 215 CA CYS A 14 -6.676 -3.148 -3.765 1.00 0.00 C ATOM 216 C CYS A 14 -6.684 -4.532 -4.413 1.00 0.00 C ATOM 217 O CYS A 14 -6.245 -5.516 -3.827 1.00 0.00 O ATOM 218 CB CYS A 14 -5.588 -3.083 -2.695 1.00 0.00 C ATOM 219 SG CYS A 14 -3.889 -2.879 -3.331 1.00 0.00 S ATOM 0 H CYS A 14 -8.069 -3.172 -2.211 1.00 0.00 H new ATOM 0 HA CYS A 14 -6.462 -2.384 -4.512 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -5.810 -2.254 -2.023 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -5.630 -3.995 -2.100 1.00 0.00 H new ATOM 224 N VAL A 15 -7.363 -4.626 -5.511 1.00 0.00 N ATOM 225 CA VAL A 15 -7.371 -5.821 -6.329 1.00 0.00 C ATOM 226 C VAL A 15 -6.018 -6.069 -7.017 1.00 0.00 C ATOM 227 O VAL A 15 -5.496 -7.177 -6.968 1.00 0.00 O ATOM 228 CB VAL A 15 -8.543 -5.840 -7.364 1.00 0.00 C ATOM 229 CG1 VAL A 15 -9.881 -5.945 -6.648 1.00 0.00 C ATOM 230 CG2 VAL A 15 -8.530 -4.595 -8.253 1.00 0.00 C ATOM 0 H VAL A 15 -7.940 -3.870 -5.880 1.00 0.00 H new ATOM 0 HA VAL A 15 -7.543 -6.647 -5.639 1.00 0.00 H new ATOM 0 HB VAL A 15 -8.403 -6.714 -8.001 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -10.687 -5.957 -7.382 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -9.909 -6.864 -6.063 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -10.007 -5.089 -5.985 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -9.359 -4.644 -8.959 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -8.633 -3.704 -7.633 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -7.589 -4.549 -8.801 1.00 0.00 H new ATOM 240 N ASN A 16 -5.441 -5.035 -7.590 1.00 0.00 N ATOM 241 CA ASN A 16 -4.190 -5.165 -8.320 1.00 0.00 C ATOM 242 C ASN A 16 -3.097 -4.368 -7.624 1.00 0.00 C ATOM 243 O ASN A 16 -3.366 -3.373 -6.965 1.00 0.00 O ATOM 244 CB ASN A 16 -4.385 -4.704 -9.786 1.00 0.00 C ATOM 245 CG ASN A 16 -3.117 -4.769 -10.635 1.00 0.00 C ATOM 246 OD1 ASN A 16 -2.231 -5.585 -10.408 1.00 0.00 O ATOM 247 ND2 ASN A 16 -3.032 -3.915 -11.621 1.00 0.00 N ATOM 0 H ASN A 16 -5.818 -4.088 -7.566 1.00 0.00 H new ATOM 0 HA ASN A 16 -3.883 -6.211 -8.335 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -5.153 -5.323 -10.251 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -4.758 -3.680 -9.787 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -2.212 -3.916 -12.227 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -3.786 -3.248 -11.784 1.00 0.00 H new ATOM 254 N ASN A 17 -1.880 -4.798 -7.774 1.00 0.00 N ATOM 255 CA ASN A 17 -0.760 -4.173 -7.106 1.00 0.00 C ATOM 256 C ASN A 17 -0.410 -2.829 -7.719 1.00 0.00 C ATOM 257 O ASN A 17 0.026 -1.946 -7.021 1.00 0.00 O ATOM 258 CB ASN A 17 0.463 -5.099 -7.090 1.00 0.00 C ATOM 259 CG ASN A 17 0.272 -6.319 -6.200 1.00 0.00 C ATOM 260 OD1 ASN A 17 -0.405 -6.266 -5.173 1.00 0.00 O ATOM 261 ND2 ASN A 17 0.848 -7.432 -6.588 1.00 0.00 N ATOM 0 H ASN A 17 -1.627 -5.592 -8.362 1.00 0.00 H new ATOM 0 HA ASN A 17 -1.065 -3.992 -6.075 1.00 0.00 H new ATOM 0 HB2 ASN A 17 0.677 -5.428 -8.107 1.00 0.00 H new ATOM 0 HB3 ASN A 17 1.332 -4.538 -6.747 1.00 0.00 H new ATOM 0 HD21 ASN A 17 0.740 -8.282 -6.034 1.00 0.00 H new ATOM 0 HD22 ASN A 17 1.403 -7.447 -7.443 1.00 0.00 H new ATOM 268 N THR A 18 -0.636 -2.674 -9.017 1.00 0.00 N ATOM 269 CA THR A 18 -0.298 -1.443 -9.744 1.00 0.00 C ATOM 270 C THR A 18 -1.029 -0.175 -9.162 1.00 0.00 C ATOM 271 O THR A 18 -0.429 0.896 -9.079 1.00 0.00 O ATOM 272 CB THR A 18 -0.656 -1.612 -11.231 1.00 0.00 C ATOM 273 OG1 THR A 18 -0.133 -2.872 -11.688 1.00 0.00 O ATOM 274 CG2 THR A 18 -0.056 -0.489 -12.074 1.00 0.00 C ATOM 0 H THR A 18 -1.059 -3.395 -9.602 1.00 0.00 H new ATOM 0 HA THR A 18 0.773 -1.278 -9.626 1.00 0.00 H new ATOM 0 HB THR A 18 -1.740 -1.579 -11.337 1.00 0.00 H new ATOM 0 HG1 THR A 18 -0.355 -2.994 -12.635 1.00 0.00 H new ATOM 0 HG21 THR A 18 -0.326 -0.635 -13.120 1.00 0.00 H new ATOM 0 HG22 THR A 18 -0.443 0.470 -11.730 1.00 0.00 H new ATOM 0 HG23 THR A 18 1.029 -0.499 -11.974 1.00 0.00 H new ATOM 282 N ASN A 19 -2.299 -0.307 -8.731 1.00 0.00 N ATOM 283 CA ASN A 19 -3.031 0.828 -8.160 1.00 0.00 C ATOM 284 C ASN A 19 -2.439 1.201 -6.834 1.00 0.00 C ATOM 285 O ASN A 19 -2.205 2.378 -6.556 1.00 0.00 O ATOM 286 CB ASN A 19 -4.556 0.561 -8.014 1.00 0.00 C ATOM 287 CG ASN A 19 -4.899 -0.807 -7.493 1.00 0.00 C ATOM 288 OD1 ASN A 19 -5.120 -1.725 -8.270 1.00 0.00 O ATOM 289 ND2 ASN A 19 -4.931 -0.968 -6.199 1.00 0.00 N ATOM 0 H ASN A 19 -2.829 -1.178 -8.769 1.00 0.00 H new ATOM 0 HA ASN A 19 -2.928 1.657 -8.860 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -4.981 1.309 -7.344 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -5.031 0.696 -8.986 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -5.146 -1.884 -5.804 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -4.741 -0.178 -5.582 1.00 0.00 H new ATOM 296 N CYS A 20 -2.145 0.187 -6.043 1.00 0.00 N ATOM 297 CA CYS A 20 -1.547 0.356 -4.733 1.00 0.00 C ATOM 298 C CYS A 20 -0.238 1.003 -4.909 1.00 0.00 C ATOM 299 O CYS A 20 0.118 1.949 -4.214 1.00 0.00 O ATOM 300 CB CYS A 20 -1.265 -0.992 -4.140 1.00 0.00 C ATOM 301 SG CYS A 20 -0.847 -0.957 -2.384 1.00 0.00 S ATOM 0 H CYS A 20 -2.316 -0.787 -6.294 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.218 0.936 -4.100 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.139 -1.628 -4.281 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.443 -1.453 -4.688 1.00 0.00 H new ATOM 306 N LYS A 21 0.454 0.484 -5.893 1.00 0.00 N ATOM 307 CA LYS A 21 1.755 0.854 -6.228 1.00 0.00 C ATOM 308 C LYS A 21 1.792 2.339 -6.451 1.00 0.00 C ATOM 309 O LYS A 21 2.516 3.030 -5.796 1.00 0.00 O ATOM 310 CB LYS A 21 2.142 0.166 -7.506 1.00 0.00 C ATOM 311 CG LYS A 21 3.537 -0.334 -7.628 1.00 0.00 C ATOM 312 CD LYS A 21 3.625 -1.126 -8.915 1.00 0.00 C ATOM 313 CE LYS A 21 5.027 -1.520 -9.248 1.00 0.00 C ATOM 314 NZ LYS A 21 5.643 -2.423 -8.234 1.00 0.00 N ATOM 0 H LYS A 21 0.079 -0.246 -6.499 1.00 0.00 H new ATOM 0 HA LYS A 21 2.441 0.575 -5.429 1.00 0.00 H new ATOM 0 HB2 LYS A 21 1.469 -0.680 -7.648 1.00 0.00 H new ATOM 0 HB3 LYS A 21 1.961 0.859 -8.328 1.00 0.00 H new ATOM 0 HG2 LYS A 21 4.242 0.497 -7.640 1.00 0.00 H new ATOM 0 HG3 LYS A 21 3.796 -0.960 -6.774 1.00 0.00 H new ATOM 0 HD2 LYS A 21 3.010 -2.022 -8.830 1.00 0.00 H new ATOM 0 HD3 LYS A 21 3.214 -0.533 -9.732 1.00 0.00 H new ATOM 0 HE2 LYS A 21 5.037 -2.015 -10.219 1.00 0.00 H new ATOM 0 HE3 LYS A 21 5.637 -0.621 -9.342 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 6.588 -2.713 -8.556 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 5.725 -1.921 -7.327 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 5.046 -3.265 -8.111 1.00 0.00 H new ATOM 328 N ASN A 22 0.929 2.809 -7.350 1.00 0.00 N ATOM 329 CA ASN A 22 0.867 4.220 -7.720 1.00 0.00 C ATOM 330 C ASN A 22 0.547 5.082 -6.536 1.00 0.00 C ATOM 331 O ASN A 22 1.208 6.097 -6.310 1.00 0.00 O ATOM 332 CB ASN A 22 -0.145 4.479 -8.845 1.00 0.00 C ATOM 333 CG ASN A 22 0.263 3.842 -10.162 1.00 0.00 C ATOM 334 OD1 ASN A 22 1.454 3.657 -10.437 1.00 0.00 O ATOM 335 ND2 ASN A 22 -0.700 3.520 -10.991 1.00 0.00 N ATOM 0 H ASN A 22 0.254 2.223 -7.841 1.00 0.00 H new ATOM 0 HA ASN A 22 1.857 4.486 -8.090 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -1.120 4.093 -8.547 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -0.257 5.554 -8.986 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -0.477 3.103 -11.895 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -1.673 3.686 -10.732 1.00 0.00 H new ATOM 342 N VAL A 23 -0.428 4.663 -5.750 1.00 0.00 N ATOM 343 CA VAL A 23 -0.819 5.416 -4.578 1.00 0.00 C ATOM 344 C VAL A 23 0.341 5.501 -3.579 1.00 0.00 C ATOM 345 O VAL A 23 0.650 6.581 -3.078 1.00 0.00 O ATOM 346 CB VAL A 23 -2.086 4.839 -3.907 1.00 0.00 C ATOM 347 CG1 VAL A 23 -2.453 5.638 -2.666 1.00 0.00 C ATOM 348 CG2 VAL A 23 -3.251 4.830 -4.897 1.00 0.00 C ATOM 0 H VAL A 23 -0.961 3.807 -5.903 1.00 0.00 H new ATOM 0 HA VAL A 23 -1.068 6.424 -4.910 1.00 0.00 H new ATOM 0 HB VAL A 23 -1.875 3.814 -3.602 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -3.348 5.213 -2.211 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -1.630 5.600 -1.952 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -2.645 6.674 -2.944 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -4.137 4.421 -4.412 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -3.455 5.848 -5.228 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -2.992 4.214 -5.758 1.00 0.00 H new ATOM 358 N CYS A 24 1.004 4.389 -3.353 1.00 0.00 N ATOM 359 CA CYS A 24 2.161 4.326 -2.473 1.00 0.00 C ATOM 360 C CYS A 24 3.339 5.102 -3.032 1.00 0.00 C ATOM 361 O CYS A 24 4.077 5.728 -2.293 1.00 0.00 O ATOM 362 CB CYS A 24 2.535 2.881 -2.181 1.00 0.00 C ATOM 363 SG CYS A 24 1.310 2.051 -1.143 1.00 0.00 S ATOM 0 H CYS A 24 0.758 3.494 -3.775 1.00 0.00 H new ATOM 0 HA CYS A 24 1.887 4.802 -1.532 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.639 2.338 -3.120 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.506 2.852 -1.687 1.00 0.00 H new ATOM 368 N ARG A 25 3.483 5.101 -4.337 1.00 0.00 N ATOM 369 CA ARG A 25 4.532 5.866 -4.989 1.00 0.00 C ATOM 370 C ARG A 25 4.241 7.360 -4.859 1.00 0.00 C ATOM 371 O ARG A 25 5.139 8.174 -4.832 1.00 0.00 O ATOM 372 CB ARG A 25 4.681 5.426 -6.445 1.00 0.00 C ATOM 373 CG ARG A 25 5.162 3.982 -6.556 1.00 0.00 C ATOM 374 CD ARG A 25 4.910 3.399 -7.929 1.00 0.00 C ATOM 375 NE ARG A 25 5.776 3.964 -8.947 1.00 0.00 N ATOM 376 CZ ARG A 25 5.418 4.301 -10.203 1.00 0.00 C ATOM 377 NH1 ARG A 25 4.148 4.191 -10.606 1.00 0.00 N ATOM 378 NH2 ARG A 25 6.345 4.764 -11.054 1.00 0.00 N ATOM 0 H ARG A 25 2.885 4.577 -4.976 1.00 0.00 H new ATOM 0 HA ARG A 25 5.486 5.674 -4.499 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.724 5.530 -6.956 1.00 0.00 H new ATOM 0 HB3 ARG A 25 5.386 6.084 -6.953 1.00 0.00 H new ATOM 0 HG2 ARG A 25 6.228 3.938 -6.335 1.00 0.00 H new ATOM 0 HG3 ARG A 25 4.656 3.374 -5.806 1.00 0.00 H new ATOM 0 HD2 ARG A 25 5.056 2.319 -7.893 1.00 0.00 H new ATOM 0 HD3 ARG A 25 3.870 3.571 -8.207 1.00 0.00 H new ATOM 0 HE ARG A 25 6.750 4.122 -8.688 1.00 0.00 H new ATOM 0 HH11 ARG A 25 3.436 3.849 -9.961 1.00 0.00 H new ATOM 0 HH12 ARG A 25 3.891 4.449 -11.559 1.00 0.00 H new ATOM 0 HH21 ARG A 25 7.314 4.859 -10.750 1.00 0.00 H new ATOM 0 HH22 ARG A 25 6.081 5.021 -12.005 1.00 0.00 H new ATOM 392 N THR A 26 2.961 7.687 -4.739 1.00 0.00 N ATOM 393 CA THR A 26 2.530 9.050 -4.512 1.00 0.00 C ATOM 394 C THR A 26 2.636 9.391 -2.988 1.00 0.00 C ATOM 395 O THR A 26 2.698 10.554 -2.601 1.00 0.00 O ATOM 396 CB THR A 26 1.069 9.244 -5.008 1.00 0.00 C ATOM 397 OG1 THR A 26 0.955 8.773 -6.353 1.00 0.00 O ATOM 398 CG2 THR A 26 0.660 10.714 -4.977 1.00 0.00 C ATOM 0 H THR A 26 2.198 7.013 -4.797 1.00 0.00 H new ATOM 0 HA THR A 26 3.177 9.725 -5.073 1.00 0.00 H new ATOM 0 HB THR A 26 0.414 8.681 -4.343 1.00 0.00 H new ATOM 0 HG1 THR A 26 0.901 7.794 -6.353 1.00 0.00 H new ATOM 0 HG21 THR A 26 -0.366 10.814 -5.330 1.00 0.00 H new ATOM 0 HG22 THR A 26 0.731 11.090 -3.956 1.00 0.00 H new ATOM 0 HG23 THR A 26 1.323 11.290 -5.623 1.00 0.00 H new ATOM 406 N GLU A 27 2.517 8.371 -2.133 1.00 0.00 N ATOM 407 CA GLU A 27 2.770 8.521 -0.681 1.00 0.00 C ATOM 408 C GLU A 27 4.248 8.808 -0.425 1.00 0.00 C ATOM 409 O GLU A 27 4.590 9.718 0.312 1.00 0.00 O ATOM 410 CB GLU A 27 2.318 7.257 0.094 1.00 0.00 C ATOM 411 CG GLU A 27 0.809 7.054 0.162 1.00 0.00 C ATOM 412 CD GLU A 27 0.116 7.960 1.115 1.00 0.00 C ATOM 413 OE1 GLU A 27 -0.855 7.497 1.746 1.00 0.00 O ATOM 414 OE2 GLU A 27 0.455 9.166 1.152 1.00 0.00 O ATOM 0 H GLU A 27 2.247 7.428 -2.413 1.00 0.00 H new ATOM 0 HA GLU A 27 2.184 9.366 -0.319 1.00 0.00 H new ATOM 0 HB2 GLU A 27 2.767 6.381 -0.374 1.00 0.00 H new ATOM 0 HB3 GLU A 27 2.709 7.312 1.110 1.00 0.00 H new ATOM 0 HG2 GLU A 27 0.389 7.201 -0.833 1.00 0.00 H new ATOM 0 HG3 GLU A 27 0.605 6.021 0.445 1.00 0.00 H new ATOM 421 N GLY A 28 5.098 8.041 -1.064 1.00 0.00 N ATOM 422 CA GLY A 28 6.526 8.217 -0.916 1.00 0.00 C ATOM 423 C GLY A 28 7.211 6.891 -0.724 1.00 0.00 C ATOM 424 O GLY A 28 8.128 6.753 0.079 1.00 0.00 O ATOM 0 H GLY A 28 4.826 7.286 -1.694 1.00 0.00 H new ATOM 0 HA2 GLY A 28 6.929 8.715 -1.798 1.00 0.00 H new ATOM 0 HA3 GLY A 28 6.731 8.864 -0.063 1.00 0.00 H new ATOM 428 N PHE A 29 6.749 5.908 -1.454 1.00 0.00 N ATOM 429 CA PHE A 29 7.254 4.569 -1.359 1.00 0.00 C ATOM 430 C PHE A 29 7.644 4.085 -2.728 1.00 0.00 C ATOM 431 O PHE A 29 7.029 4.480 -3.716 1.00 0.00 O ATOM 432 CB PHE A 29 6.186 3.633 -0.783 1.00 0.00 C ATOM 433 CG PHE A 29 5.788 3.944 0.620 1.00 0.00 C ATOM 434 CD1 PHE A 29 4.794 4.860 0.872 1.00 0.00 C ATOM 435 CD2 PHE A 29 6.395 3.307 1.681 1.00 0.00 C ATOM 436 CE1 PHE A 29 4.401 5.153 2.149 1.00 0.00 C ATOM 437 CE2 PHE A 29 6.018 3.585 2.974 1.00 0.00 C ATOM 438 CZ PHE A 29 5.014 4.516 3.213 1.00 0.00 C ATOM 0 H PHE A 29 6.002 6.020 -2.139 1.00 0.00 H new ATOM 0 HA PHE A 29 8.121 4.568 -0.699 1.00 0.00 H new ATOM 0 HB2 PHE A 29 5.301 3.677 -1.417 1.00 0.00 H new ATOM 0 HB3 PHE A 29 6.557 2.609 -0.824 1.00 0.00 H new ATOM 0 HD1 PHE A 29 4.313 5.359 0.044 1.00 0.00 H new ATOM 0 HD2 PHE A 29 7.174 2.583 1.495 1.00 0.00 H new ATOM 0 HE1 PHE A 29 3.618 5.876 2.325 1.00 0.00 H new ATOM 0 HE2 PHE A 29 6.500 3.082 3.800 1.00 0.00 H new ATOM 0 HZ PHE A 29 4.714 4.741 4.226 1.00 0.00 H new ATOM 448 N PRO A 30 8.669 3.229 -2.812 1.00 0.00 N ATOM 449 CA PRO A 30 9.120 2.665 -4.084 1.00 0.00 C ATOM 450 C PRO A 30 8.033 1.835 -4.771 1.00 0.00 C ATOM 451 O PRO A 30 7.940 1.795 -6.010 1.00 0.00 O ATOM 452 CB PRO A 30 10.296 1.752 -3.691 1.00 0.00 C ATOM 453 CG PRO A 30 10.206 1.578 -2.211 1.00 0.00 C ATOM 454 CD PRO A 30 9.497 2.781 -1.678 1.00 0.00 C ATOM 0 HA PRO A 30 9.387 3.450 -4.792 1.00 0.00 H new ATOM 0 HB2 PRO A 30 10.231 0.791 -4.201 1.00 0.00 H new ATOM 0 HB3 PRO A 30 11.249 2.200 -3.974 1.00 0.00 H new ATOM 0 HG2 PRO A 30 9.663 0.667 -1.961 1.00 0.00 H new ATOM 0 HG3 PRO A 30 11.199 1.488 -1.771 1.00 0.00 H new ATOM 0 HD2 PRO A 30 8.887 2.534 -0.809 1.00 0.00 H new ATOM 0 HD3 PRO A 30 10.199 3.554 -1.365 1.00 0.00 H new ATOM 462 N THR A 31 7.198 1.177 -3.984 1.00 0.00 N ATOM 463 CA THR A 31 6.214 0.324 -4.536 1.00 0.00 C ATOM 464 C THR A 31 5.094 0.098 -3.528 1.00 0.00 C ATOM 465 O THR A 31 5.208 0.482 -2.361 1.00 0.00 O ATOM 466 CB THR A 31 6.873 -1.030 -5.000 1.00 0.00 C ATOM 467 OG1 THR A 31 5.900 -1.958 -5.557 1.00 0.00 O ATOM 468 CG2 THR A 31 7.650 -1.689 -3.861 1.00 0.00 C ATOM 0 H THR A 31 7.199 1.231 -2.965 1.00 0.00 H new ATOM 0 HA THR A 31 5.774 0.794 -5.416 1.00 0.00 H new ATOM 0 HB THR A 31 7.573 -0.776 -5.796 1.00 0.00 H new ATOM 0 HG1 THR A 31 6.319 -2.835 -5.684 1.00 0.00 H new ATOM 0 HG21 THR A 31 8.092 -2.621 -4.214 1.00 0.00 H new ATOM 0 HG22 THR A 31 8.439 -1.018 -3.523 1.00 0.00 H new ATOM 0 HG23 THR A 31 6.973 -1.899 -3.033 1.00 0.00 H new ATOM 476 N GLY A 32 4.044 -0.510 -3.985 1.00 0.00 N ATOM 477 CA GLY A 32 2.916 -0.799 -3.192 1.00 0.00 C ATOM 478 C GLY A 32 2.350 -2.077 -3.678 1.00 0.00 C ATOM 479 O GLY A 32 2.573 -2.443 -4.855 1.00 0.00 O ATOM 0 H GLY A 32 3.957 -0.824 -4.952 1.00 0.00 H new ATOM 0 HA2 GLY A 32 3.195 -0.878 -2.141 1.00 0.00 H new ATOM 0 HA3 GLY A 32 2.179 0.001 -3.267 1.00 0.00 H new ATOM 483 N SER A 33 1.689 -2.765 -2.826 1.00 0.00 N ATOM 484 CA SER A 33 1.121 -4.053 -3.102 1.00 0.00 C ATOM 485 C SER A 33 -0.043 -4.335 -2.137 1.00 0.00 C ATOM 486 O SER A 33 -0.133 -3.738 -1.068 1.00 0.00 O ATOM 487 CB SER A 33 2.217 -5.110 -3.035 1.00 0.00 C ATOM 488 OG SER A 33 3.095 -4.999 -4.157 1.00 0.00 O ATOM 0 H SER A 33 1.515 -2.443 -1.874 1.00 0.00 H new ATOM 0 HA SER A 33 0.704 -4.077 -4.109 1.00 0.00 H new ATOM 0 HB2 SER A 33 2.784 -4.995 -2.111 1.00 0.00 H new ATOM 0 HB3 SER A 33 1.770 -6.104 -3.014 1.00 0.00 H new ATOM 0 HG SER A 33 3.000 -4.111 -4.560 1.00 0.00 H new ATOM 494 N CYS A 34 -0.905 -5.223 -2.513 1.00 0.00 N ATOM 495 CA CYS A 34 -2.134 -5.441 -1.807 1.00 0.00 C ATOM 496 C CYS A 34 -2.001 -6.500 -0.735 1.00 0.00 C ATOM 497 O CYS A 34 -1.117 -7.366 -0.792 1.00 0.00 O ATOM 498 CB CYS A 34 -3.211 -5.826 -2.792 1.00 0.00 C ATOM 499 SG CYS A 34 -3.383 -4.658 -4.180 1.00 0.00 S ATOM 0 H CYS A 34 -0.778 -5.825 -3.326 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.402 -4.512 -1.303 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.992 -6.818 -3.188 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -4.164 -5.896 -2.267 1.00 0.00 H new ATOM 504 N ASP A 35 -2.883 -6.418 0.226 1.00 0.00 N ATOM 505 CA ASP A 35 -2.914 -7.287 1.367 1.00 0.00 C ATOM 506 C ASP A 35 -4.354 -7.466 1.814 1.00 0.00 C ATOM 507 O ASP A 35 -5.208 -6.581 1.575 1.00 0.00 O ATOM 508 CB ASP A 35 -2.105 -6.618 2.453 1.00 0.00 C ATOM 509 CG ASP A 35 -2.131 -7.308 3.810 1.00 0.00 C ATOM 510 OD1 ASP A 35 -2.839 -6.815 4.732 1.00 0.00 O ATOM 511 OD2 ASP A 35 -1.404 -8.296 3.989 1.00 0.00 O ATOM 0 H ASP A 35 -3.625 -5.718 0.233 1.00 0.00 H new ATOM 0 HA ASP A 35 -2.501 -8.269 1.137 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -1.069 -6.549 2.120 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -2.469 -5.598 2.577 1.00 0.00 H new ATOM 516 N PHE A 36 -4.647 -8.578 2.424 1.00 0.00 N ATOM 517 CA PHE A 36 -5.958 -8.844 2.902 1.00 0.00 C ATOM 518 C PHE A 36 -5.854 -9.009 4.390 1.00 0.00 C ATOM 519 O PHE A 36 -5.312 -9.990 4.879 1.00 0.00 O ATOM 520 CB PHE A 36 -6.552 -10.118 2.261 1.00 0.00 C ATOM 521 CG PHE A 36 -8.045 -10.357 2.524 1.00 0.00 C ATOM 522 CD1 PHE A 36 -8.611 -10.167 3.786 1.00 0.00 C ATOM 523 CD2 PHE A 36 -8.865 -10.796 1.503 1.00 0.00 C ATOM 524 CE1 PHE A 36 -9.947 -10.406 4.016 1.00 0.00 C ATOM 525 CE2 PHE A 36 -10.212 -11.033 1.724 1.00 0.00 C ATOM 526 CZ PHE A 36 -10.753 -10.839 2.984 1.00 0.00 C ATOM 0 H PHE A 36 -3.975 -9.324 2.601 1.00 0.00 H new ATOM 0 HA PHE A 36 -6.625 -8.023 2.638 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -6.394 -10.069 1.184 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -5.994 -10.981 2.626 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -7.988 -9.825 4.599 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -8.450 -10.957 0.519 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -10.363 -10.255 5.001 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -10.841 -11.369 0.913 1.00 0.00 H new ATOM 0 HZ PHE A 36 -11.802 -11.026 3.158 1.00 0.00 H new ATOM 536 N HIS A 37 -6.337 -8.042 5.097 1.00 0.00 N ATOM 537 CA HIS A 37 -6.334 -8.111 6.536 1.00 0.00 C ATOM 538 C HIS A 37 -7.637 -7.517 7.042 1.00 0.00 C ATOM 539 O HIS A 37 -7.830 -7.305 8.237 1.00 0.00 O ATOM 540 CB HIS A 37 -5.117 -7.336 7.092 1.00 0.00 C ATOM 541 CG HIS A 37 -5.282 -5.853 7.195 1.00 0.00 C ATOM 542 ND1 HIS A 37 -5.556 -5.212 8.380 1.00 0.00 N ATOM 543 CD2 HIS A 37 -5.173 -4.891 6.271 1.00 0.00 C ATOM 544 CE1 HIS A 37 -5.602 -3.922 8.175 1.00 0.00 C ATOM 545 NE2 HIS A 37 -5.366 -3.688 6.906 1.00 0.00 N ATOM 0 H HIS A 37 -6.741 -7.190 4.709 1.00 0.00 H new ATOM 0 HA HIS A 37 -6.254 -9.145 6.873 1.00 0.00 H new ATOM 0 HB2 HIS A 37 -4.883 -7.726 8.082 1.00 0.00 H new ATOM 0 HB3 HIS A 37 -4.256 -7.544 6.456 1.00 0.00 H new ATOM 0 HD1 HIS A 37 -5.701 -5.672 9.279 1.00 0.00 H new ATOM 0 HD2 HIS A 37 -4.971 -5.034 5.220 1.00 0.00 H new ATOM 0 HE1 HIS A 37 -5.801 -3.172 8.926 1.00 0.00 H new ATOM 554 N VAL A 38 -8.508 -7.232 6.104 1.00 0.00 N ATOM 555 CA VAL A 38 -9.763 -6.557 6.347 1.00 0.00 C ATOM 556 C VAL A 38 -10.749 -7.034 5.343 1.00 0.00 C ATOM 557 O VAL A 38 -10.343 -7.554 4.324 1.00 0.00 O ATOM 558 CB VAL A 38 -9.651 -4.995 6.214 1.00 0.00 C ATOM 559 CG1 VAL A 38 -8.986 -4.362 7.423 1.00 0.00 C ATOM 560 CG2 VAL A 38 -8.866 -4.619 4.944 1.00 0.00 C ATOM 0 H VAL A 38 -8.360 -7.469 5.123 1.00 0.00 H new ATOM 0 HA VAL A 38 -10.067 -6.784 7.369 1.00 0.00 H new ATOM 0 HB VAL A 38 -10.668 -4.609 6.149 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -8.931 -3.282 7.284 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -9.569 -4.584 8.317 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -7.979 -4.765 7.537 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -8.797 -3.534 4.867 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -7.863 -5.043 4.997 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -9.381 -5.013 4.068 1.00 0.00 H new ATOM 570 N ALA A 39 -12.028 -6.849 5.627 1.00 0.00 N ATOM 571 CA ALA A 39 -13.087 -7.217 4.713 1.00 0.00 C ATOM 572 C ALA A 39 -13.058 -6.283 3.518 1.00 0.00 C ATOM 573 O ALA A 39 -13.690 -5.232 3.503 1.00 0.00 O ATOM 574 CB ALA A 39 -14.446 -7.205 5.402 1.00 0.00 C ATOM 0 H ALA A 39 -12.357 -6.438 6.501 1.00 0.00 H new ATOM 0 HA ALA A 39 -12.923 -8.238 4.368 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -15.219 -7.486 4.687 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -14.441 -7.915 6.229 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -14.651 -6.205 5.784 1.00 0.00 H new ATOM 580 N GLY A 40 -12.225 -6.638 2.607 1.00 0.00 N ATOM 581 CA GLY A 40 -11.993 -5.899 1.437 1.00 0.00 C ATOM 582 C GLY A 40 -10.590 -6.170 0.997 1.00 0.00 C ATOM 583 O GLY A 40 -10.086 -7.275 1.201 1.00 0.00 O ATOM 0 H GLY A 40 -11.667 -7.489 2.667 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -12.700 -6.185 0.658 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -12.136 -4.835 1.623 1.00 0.00 H new ATOM 587 N ARG A 41 -9.935 -5.193 0.431 1.00 0.00 N ATOM 588 CA ARG A 41 -8.569 -5.353 -0.021 1.00 0.00 C ATOM 589 C ARG A 41 -7.782 -4.118 0.286 1.00 0.00 C ATOM 590 O ARG A 41 -8.060 -3.052 -0.258 1.00 0.00 O ATOM 591 CB ARG A 41 -8.509 -5.690 -1.512 1.00 0.00 C ATOM 592 CG ARG A 41 -9.019 -7.074 -1.807 1.00 0.00 C ATOM 593 CD ARG A 41 -9.037 -7.474 -3.261 1.00 0.00 C ATOM 594 NE ARG A 41 -7.691 -7.753 -3.780 1.00 0.00 N ATOM 595 CZ ARG A 41 -7.283 -8.932 -4.291 1.00 0.00 C ATOM 596 NH1 ARG A 41 -8.056 -10.019 -4.177 1.00 0.00 N ATOM 597 NH2 ARG A 41 -6.098 -9.023 -4.895 1.00 0.00 N ATOM 0 H ARG A 41 -10.326 -4.265 0.268 1.00 0.00 H new ATOM 0 HA ARG A 41 -8.125 -6.192 0.515 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -9.097 -4.962 -2.070 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -7.480 -5.603 -1.861 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -8.405 -7.790 -1.261 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -10.032 -7.158 -1.415 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -9.662 -8.359 -3.384 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -9.493 -6.677 -3.849 1.00 0.00 H new ATOM 0 HE ARG A 41 -7.011 -6.994 -3.751 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -8.957 -9.957 -3.702 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -7.744 -10.909 -4.565 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -5.500 -8.200 -4.971 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -5.790 -9.915 -5.281 1.00 0.00 H new ATOM 611 N LYS A 42 -6.775 -4.264 1.110 1.00 0.00 N ATOM 612 CA LYS A 42 -6.045 -3.150 1.604 1.00 0.00 C ATOM 613 C LYS A 42 -4.719 -3.013 0.880 1.00 0.00 C ATOM 614 O LYS A 42 -4.058 -3.980 0.594 1.00 0.00 O ATOM 615 CB LYS A 42 -5.873 -3.281 3.139 1.00 0.00 C ATOM 616 CG LYS A 42 -5.075 -2.167 3.823 1.00 0.00 C ATOM 617 CD LYS A 42 -5.572 -0.768 3.495 1.00 0.00 C ATOM 618 CE LYS A 42 -4.808 0.255 4.310 1.00 0.00 C ATOM 619 NZ LYS A 42 -4.973 1.648 3.786 1.00 0.00 N ATOM 0 H LYS A 42 -6.446 -5.167 1.452 1.00 0.00 H new ATOM 0 HA LYS A 42 -6.600 -2.233 1.409 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -6.863 -3.323 3.593 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -5.385 -4.232 3.350 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -5.116 -2.313 4.902 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -4.029 -2.249 3.529 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -5.444 -0.567 2.431 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -6.638 -0.692 3.708 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -5.148 0.217 5.345 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -3.750 -0.005 4.313 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -4.458 2.313 4.398 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -4.593 1.703 2.819 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -5.983 1.898 3.776 1.00 0.00 H new ATOM 633 N CYS A 43 -4.404 -1.809 0.536 1.00 0.00 N ATOM 634 CA CYS A 43 -3.163 -1.476 -0.112 1.00 0.00 C ATOM 635 C CYS A 43 -2.087 -1.211 0.923 1.00 0.00 C ATOM 636 O CYS A 43 -2.347 -0.545 1.957 1.00 0.00 O ATOM 637 CB CYS A 43 -3.397 -0.238 -0.969 1.00 0.00 C ATOM 638 SG CYS A 43 -1.925 0.568 -1.645 1.00 0.00 S ATOM 0 H CYS A 43 -5.011 -1.005 0.698 1.00 0.00 H new ATOM 0 HA CYS A 43 -2.828 -2.304 -0.737 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -4.045 -0.516 -1.800 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -3.941 0.493 -0.371 1.00 0.00 H new ATOM 643 N TYR A 44 -0.925 -1.743 0.696 1.00 0.00 N ATOM 644 CA TYR A 44 0.207 -1.514 1.526 1.00 0.00 C ATOM 645 C TYR A 44 1.380 -1.118 0.707 1.00 0.00 C ATOM 646 O TYR A 44 1.571 -1.580 -0.402 1.00 0.00 O ATOM 647 CB TYR A 44 0.567 -2.723 2.327 1.00 0.00 C ATOM 648 CG TYR A 44 -0.282 -2.963 3.527 1.00 0.00 C ATOM 649 CD1 TYR A 44 0.184 -2.646 4.788 1.00 0.00 C ATOM 650 CD2 TYR A 44 -1.515 -3.529 3.412 1.00 0.00 C ATOM 651 CE1 TYR A 44 -0.560 -2.896 5.898 1.00 0.00 C ATOM 652 CE2 TYR A 44 -2.281 -3.777 4.510 1.00 0.00 C ATOM 653 CZ TYR A 44 -1.791 -3.458 5.761 1.00 0.00 C ATOM 654 OH TYR A 44 -2.522 -3.737 6.872 1.00 0.00 O ATOM 0 H TYR A 44 -0.738 -2.363 -0.092 1.00 0.00 H new ATOM 0 HA TYR A 44 -0.062 -0.710 2.211 1.00 0.00 H new ATOM 0 HB2 TYR A 44 0.510 -3.598 1.680 1.00 0.00 H new ATOM 0 HB3 TYR A 44 1.605 -2.631 2.648 1.00 0.00 H new ATOM 0 HD1 TYR A 44 1.158 -2.191 4.894 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -1.892 -3.786 2.433 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -0.178 -2.651 6.878 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -3.261 -4.218 4.404 1.00 0.00 H new ATOM 0 HH TYR A 44 -3.407 -3.324 6.794 1.00 0.00 H new ATOM 664 N CYS A 45 2.155 -0.304 1.259 1.00 0.00 N ATOM 665 CA CYS A 45 3.286 0.213 0.621 1.00 0.00 C ATOM 666 C CYS A 45 4.491 -0.573 1.047 1.00 0.00 C ATOM 667 O CYS A 45 4.638 -0.905 2.224 1.00 0.00 O ATOM 668 CB CYS A 45 3.412 1.665 0.995 1.00 0.00 C ATOM 669 SG CYS A 45 1.871 2.609 0.723 1.00 0.00 S ATOM 0 H CYS A 45 2.022 0.042 2.209 1.00 0.00 H new ATOM 0 HA CYS A 45 3.201 0.135 -0.463 1.00 0.00 H new ATOM 0 HB2 CYS A 45 3.698 1.741 2.044 1.00 0.00 H new ATOM 0 HB3 CYS A 45 4.215 2.116 0.413 1.00 0.00 H new ATOM 674 N TYR A 46 5.329 -0.888 0.113 1.00 0.00 N ATOM 675 CA TYR A 46 6.486 -1.677 0.380 1.00 0.00 C ATOM 676 C TYR A 46 7.725 -0.869 0.232 1.00 0.00 C ATOM 677 O TYR A 46 7.863 -0.086 -0.712 1.00 0.00 O ATOM 678 CB TYR A 46 6.533 -2.924 -0.494 1.00 0.00 C ATOM 679 CG TYR A 46 5.571 -4.018 -0.087 1.00 0.00 C ATOM 680 CD1 TYR A 46 6.048 -5.198 0.450 1.00 0.00 C ATOM 681 CD2 TYR A 46 4.196 -3.880 -0.240 1.00 0.00 C ATOM 682 CE1 TYR A 46 5.201 -6.210 0.819 1.00 0.00 C ATOM 683 CE2 TYR A 46 3.338 -4.877 0.131 1.00 0.00 C ATOM 684 CZ TYR A 46 3.842 -6.049 0.660 1.00 0.00 C ATOM 685 OH TYR A 46 2.981 -7.068 1.014 1.00 0.00 O ATOM 0 H TYR A 46 5.229 -0.603 -0.861 1.00 0.00 H new ATOM 0 HA TYR A 46 6.423 -2.012 1.415 1.00 0.00 H new ATOM 0 HB2 TYR A 46 6.321 -2.637 -1.524 1.00 0.00 H new ATOM 0 HB3 TYR A 46 7.546 -3.325 -0.477 1.00 0.00 H new ATOM 0 HD1 TYR A 46 7.112 -5.326 0.582 1.00 0.00 H new ATOM 0 HD2 TYR A 46 3.798 -2.968 -0.660 1.00 0.00 H new ATOM 0 HE1 TYR A 46 5.596 -7.127 1.231 1.00 0.00 H new ATOM 0 HE2 TYR A 46 2.272 -4.749 0.011 1.00 0.00 H new ATOM 0 HH TYR A 46 2.057 -6.791 0.839 1.00 0.00 H new ATOM 695 N LYS A 47 8.608 -1.040 1.164 1.00 0.00 N ATOM 696 CA LYS A 47 9.857 -0.335 1.172 1.00 0.00 C ATOM 697 C LYS A 47 10.939 -1.217 1.770 1.00 0.00 C ATOM 698 O LYS A 47 10.660 -2.022 2.679 1.00 0.00 O ATOM 699 CB LYS A 47 9.746 1.008 1.936 1.00 0.00 C ATOM 700 CG LYS A 47 9.261 0.889 3.377 1.00 0.00 C ATOM 701 CD LYS A 47 9.247 2.236 4.079 1.00 0.00 C ATOM 702 CE LYS A 47 8.848 2.091 5.542 1.00 0.00 C ATOM 703 NZ LYS A 47 9.857 1.317 6.327 1.00 0.00 N ATOM 0 H LYS A 47 8.484 -1.678 1.950 1.00 0.00 H new ATOM 0 HA LYS A 47 10.125 -0.095 0.143 1.00 0.00 H new ATOM 0 HB2 LYS A 47 10.723 1.491 1.936 1.00 0.00 H new ATOM 0 HB3 LYS A 47 9.066 1.664 1.392 1.00 0.00 H new ATOM 0 HG2 LYS A 47 8.258 0.462 3.389 1.00 0.00 H new ATOM 0 HG3 LYS A 47 9.907 0.201 3.923 1.00 0.00 H new ATOM 0 HD2 LYS A 47 10.234 2.694 4.012 1.00 0.00 H new ATOM 0 HD3 LYS A 47 8.550 2.905 3.574 1.00 0.00 H new ATOM 0 HE2 LYS A 47 8.727 3.080 5.984 1.00 0.00 H new ATOM 0 HE3 LYS A 47 7.881 1.593 5.606 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 9.562 1.272 7.323 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 9.930 0.353 5.944 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 10.783 1.787 6.261 1.00 0.00 H new ATOM 717 N PRO A 48 12.157 -1.127 1.255 1.00 0.00 N ATOM 718 CA PRO A 48 13.267 -1.916 1.747 1.00 0.00 C ATOM 719 C PRO A 48 13.770 -1.436 3.105 1.00 0.00 C ATOM 720 O PRO A 48 14.114 -0.271 3.303 1.00 0.00 O ATOM 721 CB PRO A 48 14.348 -1.737 0.675 1.00 0.00 C ATOM 722 CG PRO A 48 14.049 -0.422 0.046 1.00 0.00 C ATOM 723 CD PRO A 48 12.559 -0.248 0.129 1.00 0.00 C ATOM 0 HA PRO A 48 12.981 -2.956 1.906 1.00 0.00 H new ATOM 0 HB2 PRO A 48 15.346 -1.747 1.114 1.00 0.00 H new ATOM 0 HB3 PRO A 48 14.314 -2.543 -0.058 1.00 0.00 H new ATOM 0 HG2 PRO A 48 14.565 0.385 0.566 1.00 0.00 H new ATOM 0 HG3 PRO A 48 14.387 -0.400 -0.990 1.00 0.00 H new ATOM 0 HD2 PRO A 48 12.288 0.791 0.317 1.00 0.00 H new ATOM 0 HD3 PRO A 48 12.071 -0.541 -0.800 1.00 0.00 H new ATOM 731 N CYS A 49 13.709 -2.320 4.025 1.00 0.00 N ATOM 732 CA CYS A 49 14.294 -2.167 5.320 1.00 0.00 C ATOM 733 C CYS A 49 15.407 -3.190 5.376 1.00 0.00 C ATOM 734 O CYS A 49 15.437 -4.054 4.499 1.00 0.00 O ATOM 735 CB CYS A 49 13.233 -2.431 6.388 1.00 0.00 C ATOM 736 SG CYS A 49 11.857 -1.238 6.397 1.00 0.00 S ATOM 0 H CYS A 49 13.231 -3.213 3.901 1.00 0.00 H new ATOM 0 HA CYS A 49 14.680 -1.163 5.499 1.00 0.00 H new ATOM 0 HB2 CYS A 49 12.828 -3.432 6.240 1.00 0.00 H new ATOM 0 HB3 CYS A 49 13.711 -2.422 7.367 1.00 0.00 H new ATOM 741 N PRO A 50 16.358 -3.107 6.312 1.00 0.00 N ATOM 742 CA PRO A 50 17.423 -4.114 6.427 1.00 0.00 C ATOM 743 C PRO A 50 16.834 -5.475 6.789 1.00 0.00 C ATOM 744 O PRO A 50 16.484 -5.670 7.957 1.00 0.00 O ATOM 745 CB PRO A 50 18.311 -3.586 7.569 1.00 0.00 C ATOM 746 CG PRO A 50 17.953 -2.146 7.704 1.00 0.00 C ATOM 747 CD PRO A 50 16.507 -2.048 7.326 1.00 0.00 C ATOM 748 OXT PRO A 50 16.662 -6.336 5.885 1.00 0.00 O ATOM 0 HA PRO A 50 17.974 -4.255 5.497 1.00 0.00 H new ATOM 0 HB2 PRO A 50 18.124 -4.127 8.496 1.00 0.00 H new ATOM 0 HB3 PRO A 50 19.369 -3.709 7.335 1.00 0.00 H new ATOM 0 HG2 PRO A 50 18.115 -1.797 8.724 1.00 0.00 H new ATOM 0 HG3 PRO A 50 18.570 -1.527 7.053 1.00 0.00 H new ATOM 0 HD2 PRO A 50 15.854 -2.214 8.182 1.00 0.00 H new ATOM 0 HD3 PRO A 50 16.261 -1.066 6.923 1.00 0.00 H new