USER MOD reduce.3.24.130724 H: found=0, std=0, add=442, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 444 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 61 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 62 THR OG1 : rot 180:sc= -0.229 USER MOD Set 2.1: A 4 HIS : no HD1:sc= -9.72! C(o=-9.2!,f=-9.6!) USER MOD Set 2.2: A 6 THR OG1 : rot 5:sc= 0.529 USER MOD Single : A 1 ILE N :NH3+ 173:sc= -3.13! (180deg=-3.43!) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.3 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -5.62 K(o=-5.6,f=-13!) USER MOD Single : A 24 TYR OH : rot 156:sc= -0.446 USER MOD Single : A 26 LYS NZ :NH3+ -162:sc= -0.0128 (180deg=-0.175) USER MOD Single : A 27 MET CE :methyl 163:sc=-0.00843 (180deg=-0.12) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ 148:sc= -0.417 (180deg=-1.64!) USER MOD Single : A 44 CYS SG : rot -85:sc= -0.325 USER MOD Single : A 47 THR OG1 : rot -21:sc= 0.702 USER MOD Single : A 50 SER OG : rot 180:sc= -0.299 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 LYS NZ :NH3+ -152:sc= -0.396 (180deg=-1.68!) USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 58 THR OG1 : rot 67:sc= 0.673 USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 ASN : amide:sc= -1.34 K(o=-1.3,f=-7!) USER MOD Single : A 68 HIS : no HD1:sc= -4.91! C(o=-4.9!,f=-7.4!) USER MOD Single : A 70 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 71 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 196 THR OG1 : rot -58:sc= 1.05 USER MOD Single : B 198 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -3.991 15.337 -7.296 1.00 0.00 N ATOM 2 CA ILE A 1 -3.131 14.634 -6.310 1.00 0.00 C ATOM 3 C ILE A 1 -3.931 14.223 -5.076 1.00 0.00 C ATOM 4 O ILE A 1 -3.596 14.596 -3.951 1.00 0.00 O ATOM 5 CB ILE A 1 -1.938 15.509 -5.868 1.00 0.00 C ATOM 6 CG1 ILE A 1 -2.388 16.956 -5.613 1.00 0.00 C ATOM 7 CG2 ILE A 1 -0.825 15.451 -6.905 1.00 0.00 C ATOM 8 CD1 ILE A 1 -2.554 17.793 -6.869 1.00 0.00 C ATOM 0 H1 ILE A 1 -3.402 15.709 -8.068 1.00 0.00 H new ATOM 0 H2 ILE A 1 -4.690 14.672 -7.684 1.00 0.00 H new ATOM 0 H3 ILE A 1 -4.484 16.124 -6.828 1.00 0.00 H new ATOM 0 HA ILE A 1 -2.749 13.743 -6.808 1.00 0.00 H new ATOM 0 HB ILE A 1 -1.547 15.115 -4.930 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -3.336 16.939 -5.075 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -1.660 17.440 -4.962 1.00 0.00 H new ATOM 0 HG21 ILE A 1 0.009 16.073 -6.579 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -0.487 14.421 -7.019 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -1.199 15.818 -7.861 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -2.873 18.799 -6.596 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -1.603 17.845 -7.400 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -3.305 17.336 -7.514 1.00 0.00 H new ATOM 22 N VAL A 2 -4.989 13.447 -5.296 1.00 0.00 N ATOM 23 CA VAL A 2 -5.835 12.979 -4.204 1.00 0.00 C ATOM 24 C VAL A 2 -5.466 11.553 -3.808 1.00 0.00 C ATOM 25 O VAL A 2 -4.458 11.020 -4.267 1.00 0.00 O ATOM 26 CB VAL A 2 -7.328 13.030 -4.578 1.00 0.00 C ATOM 27 CG1 VAL A 2 -7.846 14.457 -4.510 1.00 0.00 C ATOM 28 CG2 VAL A 2 -7.561 12.430 -5.955 1.00 0.00 C ATOM 0 H VAL A 2 -5.280 13.130 -6.221 1.00 0.00 H new ATOM 0 HA VAL A 2 -5.665 13.648 -3.361 1.00 0.00 H new ATOM 0 HB VAL A 2 -7.884 12.432 -3.855 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -8.903 14.474 -4.777 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.722 14.841 -3.498 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -7.286 15.081 -5.206 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -8.623 12.477 -6.197 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -6.994 12.992 -6.697 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -7.234 11.390 -5.959 1.00 0.00 H new ATOM 38 N CYS A 3 -6.277 10.939 -2.952 1.00 0.00 N ATOM 39 CA CYS A 3 -6.007 9.577 -2.506 1.00 0.00 C ATOM 40 C CYS A 3 -7.294 8.809 -2.222 1.00 0.00 C ATOM 41 O CYS A 3 -7.776 8.793 -1.090 1.00 0.00 O ATOM 42 CB CYS A 3 -5.136 9.603 -1.249 1.00 0.00 C ATOM 43 SG CYS A 3 -3.634 8.584 -1.367 1.00 0.00 S ATOM 0 H CYS A 3 -7.119 11.358 -2.557 1.00 0.00 H new ATOM 0 HA CYS A 3 -5.480 9.064 -3.311 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.848 10.633 -1.041 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.729 9.260 -0.401 1.00 0.00 H new ATOM 48 N HIS A 4 -7.844 8.161 -3.246 1.00 0.00 N ATOM 49 CA HIS A 4 -9.066 7.386 -3.073 1.00 0.00 C ATOM 50 C HIS A 4 -8.856 6.298 -2.029 1.00 0.00 C ATOM 51 O HIS A 4 -7.913 5.511 -2.117 1.00 0.00 O ATOM 52 CB HIS A 4 -9.521 6.768 -4.399 1.00 0.00 C ATOM 53 CG HIS A 4 -8.446 6.019 -5.124 1.00 0.00 C ATOM 54 ND1 HIS A 4 -7.895 6.458 -6.311 1.00 0.00 N ATOM 55 CD2 HIS A 4 -7.837 4.842 -4.843 1.00 0.00 C ATOM 56 CE1 HIS A 4 -7.000 5.581 -6.728 1.00 0.00 C ATOM 57 NE2 HIS A 4 -6.945 4.594 -5.856 1.00 0.00 N ATOM 0 H HIS A 4 -7.467 8.157 -4.194 1.00 0.00 H new ATOM 0 HA HIS A 4 -9.849 8.062 -2.729 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -10.353 6.091 -4.206 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -9.898 7.560 -5.047 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -8.019 4.216 -3.982 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -6.412 5.659 -7.631 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -6.337 3.778 -5.923 1.00 0.00 H new ATOM 66 N THR A 5 -9.735 6.266 -1.034 1.00 0.00 N ATOM 67 CA THR A 5 -9.647 5.287 0.040 1.00 0.00 C ATOM 68 C THR A 5 -9.421 3.877 -0.505 1.00 0.00 C ATOM 69 O THR A 5 -8.316 3.341 -0.424 1.00 0.00 O ATOM 70 CB THR A 5 -10.922 5.349 0.871 1.00 0.00 C ATOM 71 OG1 THR A 5 -12.055 5.088 0.062 1.00 0.00 O ATOM 72 CG2 THR A 5 -11.131 6.700 1.517 1.00 0.00 C ATOM 0 H THR A 5 -10.521 6.911 -0.950 1.00 0.00 H new ATOM 0 HA THR A 5 -8.789 5.527 0.668 1.00 0.00 H new ATOM 0 HB THR A 5 -10.808 4.594 1.649 1.00 0.00 H new ATOM 0 HG1 THR A 5 -12.866 5.130 0.611 1.00 0.00 H new ATOM 0 HG21 THR A 5 -12.054 6.687 2.097 1.00 0.00 H new ATOM 0 HG22 THR A 5 -10.292 6.922 2.176 1.00 0.00 H new ATOM 0 HG23 THR A 5 -11.198 7.466 0.745 1.00 0.00 H new ATOM 80 N THR A 6 -10.471 3.285 -1.062 1.00 0.00 N ATOM 81 CA THR A 6 -10.389 1.939 -1.629 1.00 0.00 C ATOM 82 C THR A 6 -9.758 0.944 -0.651 1.00 0.00 C ATOM 83 O THR A 6 -9.224 -0.086 -1.063 1.00 0.00 O ATOM 84 CB THR A 6 -9.590 1.963 -2.933 1.00 0.00 C ATOM 85 OG1 THR A 6 -8.243 2.330 -2.690 1.00 0.00 O ATOM 86 CG2 THR A 6 -10.148 2.924 -3.960 1.00 0.00 C ATOM 0 H THR A 6 -11.393 3.715 -1.134 1.00 0.00 H new ATOM 0 HA THR A 6 -11.408 1.607 -1.830 1.00 0.00 H new ATOM 0 HB THR A 6 -9.658 0.951 -3.331 1.00 0.00 H new ATOM 0 HG1 THR A 6 -8.095 2.410 -1.725 1.00 0.00 H new ATOM 0 HG21 THR A 6 -9.534 2.891 -4.860 1.00 0.00 H new ATOM 0 HG22 THR A 6 -11.171 2.639 -4.207 1.00 0.00 H new ATOM 0 HG23 THR A 6 -10.142 3.935 -3.553 1.00 0.00 H new ATOM 94 N ALA A 7 -9.833 1.251 0.641 1.00 0.00 N ATOM 95 CA ALA A 7 -9.280 0.377 1.670 1.00 0.00 C ATOM 96 C ALA A 7 -10.376 -0.068 2.632 1.00 0.00 C ATOM 97 O ALA A 7 -11.559 0.021 2.310 1.00 0.00 O ATOM 98 CB ALA A 7 -8.161 1.086 2.420 1.00 0.00 C ATOM 0 H ALA A 7 -10.272 2.099 1.000 1.00 0.00 H new ATOM 0 HA ALA A 7 -8.864 -0.509 1.190 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -7.758 0.422 3.185 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -7.370 1.357 1.721 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -8.553 1.987 2.892 1.00 0.00 H new ATOM 104 N THR A 8 -9.988 -0.536 3.820 1.00 0.00 N ATOM 105 CA THR A 8 -10.961 -0.977 4.818 1.00 0.00 C ATOM 106 C THR A 8 -12.047 0.080 4.993 1.00 0.00 C ATOM 107 O THR A 8 -11.864 1.060 5.715 1.00 0.00 O ATOM 108 CB THR A 8 -10.272 -1.248 6.156 1.00 0.00 C ATOM 109 OG1 THR A 8 -11.226 -1.368 7.196 1.00 0.00 O ATOM 110 CG2 THR A 8 -9.291 -0.167 6.555 1.00 0.00 C ATOM 0 H THR A 8 -9.014 -0.619 4.112 1.00 0.00 H new ATOM 0 HA THR A 8 -11.419 -1.903 4.470 1.00 0.00 H new ATOM 0 HB THR A 8 -9.723 -2.179 6.014 1.00 0.00 H new ATOM 0 HG1 THR A 8 -10.766 -1.543 8.043 1.00 0.00 H new ATOM 0 HG21 THR A 8 -8.838 -0.422 7.513 1.00 0.00 H new ATOM 0 HG22 THR A 8 -8.513 -0.084 5.797 1.00 0.00 H new ATOM 0 HG23 THR A 8 -9.815 0.785 6.643 1.00 0.00 H new ATOM 223 N PRO A 17 -3.714 16.033 1.757 1.00 0.00 N ATOM 224 CA PRO A 17 -3.012 17.320 1.750 1.00 0.00 C ATOM 225 C PRO A 17 -1.826 17.349 0.785 1.00 0.00 C ATOM 226 O PRO A 17 -0.767 16.789 1.072 1.00 0.00 O ATOM 227 CB PRO A 17 -2.535 17.440 3.195 1.00 0.00 C ATOM 228 CG PRO A 17 -3.593 16.756 3.993 1.00 0.00 C ATOM 229 CD PRO A 17 -4.146 15.657 3.119 1.00 0.00 C ATOM 0 HA PRO A 17 -3.650 18.137 1.414 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -1.564 16.965 3.333 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -2.425 18.483 3.492 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -3.180 16.347 4.915 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -4.378 17.457 4.278 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -3.754 14.682 3.407 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -5.232 15.598 3.191 1.00 0.00 H new ATOM 237 N PRO A 18 -1.991 18.005 -0.380 1.00 0.00 N ATOM 238 CA PRO A 18 -0.932 18.104 -1.392 1.00 0.00 C ATOM 239 C PRO A 18 0.344 18.731 -0.841 1.00 0.00 C ATOM 240 O PRO A 18 0.561 18.760 0.370 1.00 0.00 O ATOM 241 CB PRO A 18 -1.545 19.003 -2.472 1.00 0.00 C ATOM 242 CG PRO A 18 -3.017 18.887 -2.278 1.00 0.00 C ATOM 243 CD PRO A 18 -3.222 18.696 -0.803 1.00 0.00 C ATOM 0 HA PRO A 18 -0.632 17.122 -1.758 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -1.212 20.035 -2.362 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -1.251 18.678 -3.470 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -3.530 19.782 -2.631 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -3.420 18.045 -2.841 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -3.347 19.648 -0.287 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -4.111 18.101 -0.593 1.00 0.00 H new ATOM 251 N GLY A 19 1.189 19.229 -1.740 1.00 0.00 N ATOM 252 CA GLY A 19 2.436 19.845 -1.323 1.00 0.00 C ATOM 253 C GLY A 19 3.365 18.855 -0.651 1.00 0.00 C ATOM 254 O GLY A 19 4.217 18.250 -1.304 1.00 0.00 O ATOM 0 H GLY A 19 1.032 19.217 -2.748 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.934 20.277 -2.191 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.223 20.665 -0.637 1.00 0.00 H new ATOM 258 N GLU A 20 3.196 18.684 0.654 1.00 0.00 N ATOM 259 CA GLU A 20 4.018 17.753 1.416 1.00 0.00 C ATOM 260 C GLU A 20 3.220 16.497 1.752 1.00 0.00 C ATOM 261 O GLU A 20 2.025 16.570 2.036 1.00 0.00 O ATOM 262 CB GLU A 20 4.528 18.417 2.698 1.00 0.00 C ATOM 263 CG GLU A 20 6.027 18.270 2.902 1.00 0.00 C ATOM 264 CD GLU A 20 6.817 19.383 2.242 1.00 0.00 C ATOM 265 OE1 GLU A 20 6.313 20.525 2.200 1.00 0.00 O ATOM 266 OE2 GLU A 20 7.941 19.114 1.768 1.00 0.00 O ATOM 0 H GLU A 20 2.496 19.179 1.207 1.00 0.00 H new ATOM 0 HA GLU A 20 4.877 17.469 0.807 1.00 0.00 H new ATOM 0 HB2 GLU A 20 4.275 19.477 2.674 1.00 0.00 H new ATOM 0 HB3 GLU A 20 4.009 17.984 3.553 1.00 0.00 H new ATOM 0 HG2 GLU A 20 6.245 18.258 3.970 1.00 0.00 H new ATOM 0 HG3 GLU A 20 6.352 17.311 2.500 1.00 0.00 H new ATOM 273 N ASN A 21 3.882 15.345 1.712 1.00 0.00 N ATOM 274 CA ASN A 21 3.222 14.079 2.006 1.00 0.00 C ATOM 275 C ASN A 21 2.142 13.788 0.969 1.00 0.00 C ATOM 276 O ASN A 21 0.985 14.168 1.144 1.00 0.00 O ATOM 277 CB ASN A 21 2.603 14.116 3.407 1.00 0.00 C ATOM 278 CG ASN A 21 3.603 14.528 4.471 1.00 0.00 C ATOM 279 OD1 ASN A 21 4.642 15.116 4.169 1.00 0.00 O ATOM 280 ND2 ASN A 21 3.292 14.222 5.726 1.00 0.00 N ATOM 0 H ASN A 21 4.872 15.262 1.480 1.00 0.00 H new ATOM 0 HA ASN A 21 3.968 13.285 1.969 1.00 0.00 H new ATOM 0 HB2 ASN A 21 1.764 14.812 3.412 1.00 0.00 H new ATOM 0 HB3 ASN A 21 2.203 13.132 3.650 1.00 0.00 H new ATOM 0 HD21 ASN A 21 3.925 14.475 6.485 1.00 0.00 H new ATOM 0 HD22 ASN A 21 2.420 13.734 5.931 1.00 0.00 H new ATOM 287 N LEU A 22 2.526 13.122 -0.118 1.00 0.00 N ATOM 288 CA LEU A 22 1.581 12.799 -1.179 1.00 0.00 C ATOM 289 C LEU A 22 0.635 11.677 -0.762 1.00 0.00 C ATOM 290 O LEU A 22 -0.508 11.937 -0.391 1.00 0.00 O ATOM 291 CB LEU A 22 2.327 12.423 -2.460 1.00 0.00 C ATOM 292 CG LEU A 22 2.140 13.407 -3.615 1.00 0.00 C ATOM 293 CD1 LEU A 22 0.682 13.452 -4.049 1.00 0.00 C ATOM 294 CD2 LEU A 22 2.623 14.794 -3.214 1.00 0.00 C ATOM 0 H LEU A 22 3.479 12.798 -0.285 1.00 0.00 H new ATOM 0 HA LEU A 22 0.978 13.686 -1.370 1.00 0.00 H new ATOM 0 HB2 LEU A 22 3.391 12.343 -2.236 1.00 0.00 H new ATOM 0 HB3 LEU A 22 1.995 11.436 -2.783 1.00 0.00 H new ATOM 0 HG LEU A 22 2.737 13.065 -4.460 1.00 0.00 H new ATOM 0 HD11 LEU A 22 0.569 14.158 -4.872 1.00 0.00 H new ATOM 0 HD12 LEU A 22 0.369 12.460 -4.376 1.00 0.00 H new ATOM 0 HD13 LEU A 22 0.062 13.770 -3.211 1.00 0.00 H new ATOM 0 HD21 LEU A 22 2.483 15.483 -4.047 1.00 0.00 H new ATOM 0 HD22 LEU A 22 2.052 15.144 -2.354 1.00 0.00 H new ATOM 0 HD23 LEU A 22 3.680 14.750 -2.953 1.00 0.00 H new ATOM 306 N CYS A 23 1.100 10.431 -0.846 1.00 0.00 N ATOM 307 CA CYS A 23 0.273 9.288 -0.494 1.00 0.00 C ATOM 308 C CYS A 23 1.122 8.063 -0.160 1.00 0.00 C ATOM 309 O CYS A 23 0.696 6.928 -0.374 1.00 0.00 O ATOM 310 CB CYS A 23 -0.643 8.963 -1.661 1.00 0.00 C ATOM 311 SG CYS A 23 -2.173 9.948 -1.706 1.00 0.00 S ATOM 0 H CYS A 23 2.043 10.193 -1.154 1.00 0.00 H new ATOM 0 HA CYS A 23 -0.310 9.545 0.391 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -0.097 9.118 -2.591 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.906 7.906 -1.619 1.00 0.00 H new ATOM 316 N TYR A 24 2.327 8.296 0.342 1.00 0.00 N ATOM 317 CA TYR A 24 3.237 7.205 0.679 1.00 0.00 C ATOM 318 C TYR A 24 2.944 6.631 2.068 1.00 0.00 C ATOM 319 O TYR A 24 2.299 7.272 2.897 1.00 0.00 O ATOM 320 CB TYR A 24 4.686 7.703 0.599 1.00 0.00 C ATOM 321 CG TYR A 24 5.588 7.165 1.687 1.00 0.00 C ATOM 322 CD1 TYR A 24 5.611 7.753 2.942 1.00 0.00 C ATOM 323 CD2 TYR A 24 6.407 6.070 1.456 1.00 0.00 C ATOM 324 CE1 TYR A 24 6.431 7.266 3.943 1.00 0.00 C ATOM 325 CE2 TYR A 24 7.230 5.574 2.450 1.00 0.00 C ATOM 326 CZ TYR A 24 7.238 6.176 3.691 1.00 0.00 C ATOM 327 OH TYR A 24 8.055 5.686 4.684 1.00 0.00 O ATOM 0 H TYR A 24 2.698 9.228 0.525 1.00 0.00 H new ATOM 0 HA TYR A 24 3.087 6.401 -0.041 1.00 0.00 H new ATOM 0 HB2 TYR A 24 5.100 7.426 -0.371 1.00 0.00 H new ATOM 0 HB3 TYR A 24 4.687 8.792 0.647 1.00 0.00 H new ATOM 0 HD1 TYR A 24 4.978 8.605 3.141 1.00 0.00 H new ATOM 0 HD2 TYR A 24 6.402 5.598 0.485 1.00 0.00 H new ATOM 0 HE1 TYR A 24 6.440 7.736 4.915 1.00 0.00 H new ATOM 0 HE2 TYR A 24 7.863 4.721 2.256 1.00 0.00 H new ATOM 0 HH TYR A 24 8.255 4.743 4.507 1.00 0.00 H new ATOM 337 N ARG A 25 3.450 5.420 2.313 1.00 0.00 N ATOM 338 CA ARG A 25 3.276 4.752 3.599 1.00 0.00 C ATOM 339 C ARG A 25 4.178 3.521 3.703 1.00 0.00 C ATOM 340 O ARG A 25 5.232 3.569 4.337 1.00 0.00 O ATOM 341 CB ARG A 25 1.818 4.357 3.824 1.00 0.00 C ATOM 342 CG ARG A 25 1.531 3.903 5.246 1.00 0.00 C ATOM 343 CD ARG A 25 0.606 2.698 5.275 1.00 0.00 C ATOM 344 NE ARG A 25 -0.701 3.024 5.841 1.00 0.00 N ATOM 345 CZ ARG A 25 -0.913 3.245 7.136 1.00 0.00 C ATOM 346 NH1 ARG A 25 0.091 3.181 8.001 1.00 0.00 N ATOM 347 NH2 ARG A 25 -2.134 3.533 7.567 1.00 0.00 N ATOM 0 H ARG A 25 3.986 4.882 1.632 1.00 0.00 H new ATOM 0 HA ARG A 25 3.563 5.460 4.377 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.178 5.206 3.585 1.00 0.00 H new ATOM 0 HB3 ARG A 25 1.555 3.555 3.134 1.00 0.00 H new ATOM 0 HG2 ARG A 25 2.468 3.655 5.745 1.00 0.00 H new ATOM 0 HG3 ARG A 25 1.079 4.722 5.805 1.00 0.00 H new ATOM 0 HD2 ARG A 25 0.477 2.316 4.262 1.00 0.00 H new ATOM 0 HD3 ARG A 25 1.066 1.902 5.860 1.00 0.00 H new ATOM 0 HE ARG A 25 -1.497 3.086 5.207 1.00 0.00 H new ATOM 0 HH11 ARG A 25 1.032 2.961 7.675 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -0.078 3.351 8.992 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -2.909 3.585 6.906 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -2.298 3.703 8.559 1.00 0.00 H new ATOM 361 N LYS A 26 3.761 2.419 3.078 1.00 0.00 N ATOM 362 CA LYS A 26 4.540 1.180 3.103 1.00 0.00 C ATOM 363 C LYS A 26 3.808 0.065 2.359 1.00 0.00 C ATOM 364 O LYS A 26 2.620 0.185 2.060 1.00 0.00 O ATOM 365 CB LYS A 26 4.819 0.748 4.545 1.00 0.00 C ATOM 366 CG LYS A 26 6.244 0.261 4.770 1.00 0.00 C ATOM 367 CD LYS A 26 6.274 -1.162 5.306 1.00 0.00 C ATOM 368 CE LYS A 26 6.201 -1.187 6.824 1.00 0.00 C ATOM 369 NZ LYS A 26 7.471 -0.723 7.448 1.00 0.00 N ATOM 0 H LYS A 26 2.891 2.359 2.550 1.00 0.00 H new ATOM 0 HA LYS A 26 5.489 1.370 2.602 1.00 0.00 H new ATOM 0 HB2 LYS A 26 4.621 1.587 5.212 1.00 0.00 H new ATOM 0 HB3 LYS A 26 4.125 -0.047 4.818 1.00 0.00 H new ATOM 0 HG2 LYS A 26 6.797 0.308 3.832 1.00 0.00 H new ATOM 0 HG3 LYS A 26 6.749 0.925 5.472 1.00 0.00 H new ATOM 0 HD2 LYS A 26 5.438 -1.726 4.891 1.00 0.00 H new ATOM 0 HD3 LYS A 26 7.188 -1.657 4.976 1.00 0.00 H new ATOM 0 HE2 LYS A 26 5.379 -0.554 7.159 1.00 0.00 H new ATOM 0 HE3 LYS A 26 5.980 -2.200 7.160 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 7.504 -1.033 8.440 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 8.279 -1.127 6.933 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 7.519 0.315 7.408 1.00 0.00 H new ATOM 383 N MET A 27 4.522 -1.017 2.059 1.00 0.00 N ATOM 384 CA MET A 27 3.929 -2.145 1.348 1.00 0.00 C ATOM 385 C MET A 27 4.635 -3.453 1.703 1.00 0.00 C ATOM 386 O MET A 27 5.408 -3.511 2.659 1.00 0.00 O ATOM 387 CB MET A 27 3.996 -1.906 -0.163 1.00 0.00 C ATOM 388 CG MET A 27 2.650 -2.025 -0.858 1.00 0.00 C ATOM 389 SD MET A 27 2.039 -0.441 -1.474 1.00 0.00 S ATOM 390 CE MET A 27 3.206 -0.115 -2.793 1.00 0.00 C ATOM 0 H MET A 27 5.507 -1.136 2.296 1.00 0.00 H new ATOM 0 HA MET A 27 2.886 -2.229 1.654 1.00 0.00 H new ATOM 0 HB2 MET A 27 4.404 -0.912 -0.347 1.00 0.00 H new ATOM 0 HB3 MET A 27 4.688 -2.622 -0.605 1.00 0.00 H new ATOM 0 HG2 MET A 27 2.736 -2.724 -1.690 1.00 0.00 H new ATOM 0 HG3 MET A 27 1.923 -2.444 -0.163 1.00 0.00 H new ATOM 0 HE1 MET A 27 2.802 0.650 -3.456 1.00 0.00 H new ATOM 0 HE2 MET A 27 4.147 0.234 -2.368 1.00 0.00 H new ATOM 0 HE3 MET A 27 3.380 -1.030 -3.359 1.00 0.00 H new ATOM 400 N TRP A 28 4.361 -4.498 0.927 1.00 0.00 N ATOM 401 CA TRP A 28 4.970 -5.805 1.151 1.00 0.00 C ATOM 402 C TRP A 28 5.149 -6.544 -0.173 1.00 0.00 C ATOM 403 O TRP A 28 4.781 -6.034 -1.231 1.00 0.00 O ATOM 404 CB TRP A 28 4.111 -6.640 2.101 1.00 0.00 C ATOM 405 CG TRP A 28 4.899 -7.639 2.892 1.00 0.00 C ATOM 406 CD1 TRP A 28 4.612 -8.963 3.061 1.00 0.00 C ATOM 407 CD2 TRP A 28 6.106 -7.392 3.623 1.00 0.00 C ATOM 408 NE1 TRP A 28 5.568 -9.555 3.851 1.00 0.00 N ATOM 409 CE2 TRP A 28 6.495 -8.612 4.208 1.00 0.00 C ATOM 410 CE3 TRP A 28 6.894 -6.259 3.837 1.00 0.00 C ATOM 411 CZ2 TRP A 28 7.640 -8.727 4.994 1.00 0.00 C ATOM 412 CZ3 TRP A 28 8.029 -6.375 4.617 1.00 0.00 C ATOM 413 CH2 TRP A 28 8.393 -7.601 5.187 1.00 0.00 C ATOM 0 H TRP A 28 3.719 -4.464 0.135 1.00 0.00 H new ATOM 0 HA TRP A 28 5.949 -5.652 1.605 1.00 0.00 H new ATOM 0 HB2 TRP A 28 3.589 -5.974 2.788 1.00 0.00 H new ATOM 0 HB3 TRP A 28 3.349 -7.164 1.524 1.00 0.00 H new ATOM 0 HD1 TRP A 28 3.759 -9.471 2.636 1.00 0.00 H new ATOM 0 HE1 TRP A 28 5.585 -10.537 4.127 1.00 0.00 H new ATOM 0 HE3 TRP A 28 6.621 -5.309 3.401 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 7.923 -9.671 5.435 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 8.646 -5.505 4.790 1.00 0.00 H new ATOM 0 HH2 TRP A 28 9.286 -7.659 5.791 1.00 0.00 H new ATOM 424 N CYS A 29 5.715 -7.746 -0.111 1.00 0.00 N ATOM 425 CA CYS A 29 5.938 -8.542 -1.313 1.00 0.00 C ATOM 426 C CYS A 29 6.452 -9.936 -0.962 1.00 0.00 C ATOM 427 O CYS A 29 7.641 -10.124 -0.706 1.00 0.00 O ATOM 428 CB CYS A 29 6.931 -7.834 -2.235 1.00 0.00 C ATOM 429 SG CYS A 29 6.489 -7.899 -4.003 1.00 0.00 S ATOM 0 H CYS A 29 6.026 -8.188 0.754 1.00 0.00 H new ATOM 0 HA CYS A 29 4.984 -8.651 -1.829 1.00 0.00 H new ATOM 0 HB2 CYS A 29 7.011 -6.790 -1.931 1.00 0.00 H new ATOM 0 HB3 CYS A 29 7.916 -8.282 -2.102 1.00 0.00 H new ATOM 434 N ASP A 30 5.548 -10.912 -0.959 1.00 0.00 N ATOM 435 CA ASP A 30 5.911 -12.290 -0.646 1.00 0.00 C ATOM 436 C ASP A 30 6.834 -12.858 -1.720 1.00 0.00 C ATOM 437 O ASP A 30 6.616 -12.644 -2.913 1.00 0.00 O ATOM 438 CB ASP A 30 4.655 -13.156 -0.524 1.00 0.00 C ATOM 439 CG ASP A 30 4.947 -14.521 0.069 1.00 0.00 C ATOM 440 OD1 ASP A 30 6.131 -14.918 0.092 1.00 0.00 O ATOM 441 OD2 ASP A 30 3.992 -15.192 0.511 1.00 0.00 O ATOM 0 H ASP A 30 4.560 -10.774 -1.170 1.00 0.00 H new ATOM 0 HA ASP A 30 6.439 -12.297 0.307 1.00 0.00 H new ATOM 0 HB2 ASP A 30 3.922 -12.642 0.098 1.00 0.00 H new ATOM 0 HB3 ASP A 30 4.206 -13.280 -1.509 1.00 0.00 H new ATOM 446 N ALA A 31 7.865 -13.579 -1.291 1.00 0.00 N ATOM 447 CA ALA A 31 8.819 -14.169 -2.223 1.00 0.00 C ATOM 448 C ALA A 31 9.483 -13.084 -3.068 1.00 0.00 C ATOM 449 O ALA A 31 9.539 -11.923 -2.663 1.00 0.00 O ATOM 450 CB ALA A 31 8.121 -15.195 -3.106 1.00 0.00 C ATOM 0 H ALA A 31 8.061 -13.768 -0.308 1.00 0.00 H new ATOM 0 HA ALA A 31 9.598 -14.677 -1.655 1.00 0.00 H new ATOM 0 HB1 ALA A 31 8.842 -15.630 -3.798 1.00 0.00 H new ATOM 0 HB2 ALA A 31 7.696 -15.982 -2.483 1.00 0.00 H new ATOM 0 HB3 ALA A 31 7.325 -14.709 -3.669 1.00 0.00 H new ATOM 456 N PHE A 32 9.982 -13.457 -4.245 1.00 0.00 N ATOM 457 CA PHE A 32 10.633 -12.498 -5.132 1.00 0.00 C ATOM 458 C PHE A 32 9.601 -11.730 -5.956 1.00 0.00 C ATOM 459 O PHE A 32 9.685 -11.679 -7.183 1.00 0.00 O ATOM 460 CB PHE A 32 11.615 -13.219 -6.058 1.00 0.00 C ATOM 461 CG PHE A 32 12.522 -14.177 -5.341 1.00 0.00 C ATOM 462 CD1 PHE A 32 13.256 -13.766 -4.240 1.00 0.00 C ATOM 463 CD2 PHE A 32 12.639 -15.489 -5.769 1.00 0.00 C ATOM 464 CE1 PHE A 32 14.091 -14.647 -3.579 1.00 0.00 C ATOM 465 CE2 PHE A 32 13.473 -16.374 -5.112 1.00 0.00 C ATOM 466 CZ PHE A 32 14.199 -15.953 -4.016 1.00 0.00 C ATOM 0 H PHE A 32 9.948 -14.411 -4.604 1.00 0.00 H new ATOM 0 HA PHE A 32 11.181 -11.783 -4.519 1.00 0.00 H new ATOM 0 HB2 PHE A 32 11.053 -13.763 -6.818 1.00 0.00 H new ATOM 0 HB3 PHE A 32 12.221 -12.478 -6.579 1.00 0.00 H new ATOM 0 HD1 PHE A 32 13.175 -12.746 -3.895 1.00 0.00 H new ATOM 0 HD2 PHE A 32 12.073 -15.824 -6.625 1.00 0.00 H new ATOM 0 HE1 PHE A 32 14.658 -14.315 -2.722 1.00 0.00 H new ATOM 0 HE2 PHE A 32 13.557 -17.394 -5.456 1.00 0.00 H new ATOM 0 HZ PHE A 32 14.850 -16.644 -3.501 1.00 0.00 H new ATOM 476 N CYS A 33 8.626 -11.135 -5.270 1.00 0.00 N ATOM 477 CA CYS A 33 7.570 -10.368 -5.929 1.00 0.00 C ATOM 478 C CYS A 33 7.024 -11.109 -7.148 1.00 0.00 C ATOM 479 O CYS A 33 6.577 -10.490 -8.113 1.00 0.00 O ATOM 480 CB CYS A 33 8.092 -8.991 -6.342 1.00 0.00 C ATOM 481 SG CYS A 33 8.280 -7.821 -4.956 1.00 0.00 S ATOM 0 H CYS A 33 8.546 -11.170 -4.254 1.00 0.00 H new ATOM 0 HA CYS A 33 6.755 -10.242 -5.216 1.00 0.00 H new ATOM 0 HB2 CYS A 33 9.057 -9.113 -6.834 1.00 0.00 H new ATOM 0 HB3 CYS A 33 7.411 -8.561 -7.077 1.00 0.00 H new ATOM 486 N SER A 34 7.062 -12.436 -7.093 1.00 0.00 N ATOM 487 CA SER A 34 6.568 -13.260 -8.190 1.00 0.00 C ATOM 488 C SER A 34 5.053 -13.417 -8.104 1.00 0.00 C ATOM 489 O SER A 34 4.372 -13.532 -9.123 1.00 0.00 O ATOM 490 CB SER A 34 7.237 -14.635 -8.163 1.00 0.00 C ATOM 491 OG SER A 34 6.874 -15.357 -6.999 1.00 0.00 O ATOM 0 H SER A 34 7.429 -12.964 -6.301 1.00 0.00 H new ATOM 0 HA SER A 34 6.814 -12.764 -9.129 1.00 0.00 H new ATOM 0 HB2 SER A 34 6.949 -15.200 -9.050 1.00 0.00 H new ATOM 0 HB3 SER A 34 8.320 -14.517 -8.198 1.00 0.00 H new ATOM 0 HG SER A 34 7.314 -16.233 -7.007 1.00 0.00 H new ATOM 497 N SER A 35 4.535 -13.416 -6.881 1.00 0.00 N ATOM 498 CA SER A 35 3.102 -13.553 -6.653 1.00 0.00 C ATOM 499 C SER A 35 2.602 -12.465 -5.709 1.00 0.00 C ATOM 500 O SER A 35 2.982 -12.421 -4.539 1.00 0.00 O ATOM 501 CB SER A 35 2.785 -14.935 -6.076 1.00 0.00 C ATOM 502 OG SER A 35 2.358 -15.825 -7.093 1.00 0.00 O ATOM 0 H SER A 35 5.089 -13.321 -6.030 1.00 0.00 H new ATOM 0 HA SER A 35 2.591 -13.444 -7.610 1.00 0.00 H new ATOM 0 HB2 SER A 35 3.669 -15.338 -5.583 1.00 0.00 H new ATOM 0 HB3 SER A 35 2.009 -14.846 -5.316 1.00 0.00 H new ATOM 0 HG SER A 35 2.163 -16.701 -6.700 1.00 0.00 H new ATOM 508 N ARG A 36 1.752 -11.586 -6.228 1.00 0.00 N ATOM 509 CA ARG A 36 1.201 -10.491 -5.437 1.00 0.00 C ATOM 510 C ARG A 36 0.477 -11.013 -4.200 1.00 0.00 C ATOM 511 O ARG A 36 -0.311 -11.955 -4.280 1.00 0.00 O ATOM 512 CB ARG A 36 0.246 -9.657 -6.293 1.00 0.00 C ATOM 513 CG ARG A 36 0.830 -9.238 -7.635 1.00 0.00 C ATOM 514 CD ARG A 36 2.180 -8.554 -7.475 1.00 0.00 C ATOM 515 NE ARG A 36 2.046 -7.175 -7.013 1.00 0.00 N ATOM 516 CZ ARG A 36 1.824 -6.139 -7.820 1.00 0.00 C ATOM 517 NH1 ARG A 36 1.699 -6.321 -9.129 1.00 0.00 N ATOM 518 NH2 ARG A 36 1.724 -4.916 -7.316 1.00 0.00 N ATOM 0 H ARG A 36 1.429 -11.610 -7.195 1.00 0.00 H new ATOM 0 HA ARG A 36 2.028 -9.863 -5.104 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -0.665 -10.229 -6.467 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -0.040 -8.764 -5.737 1.00 0.00 H new ATOM 0 HG2 ARG A 36 0.940 -10.115 -8.273 1.00 0.00 H new ATOM 0 HG3 ARG A 36 0.138 -8.563 -8.138 1.00 0.00 H new ATOM 0 HD2 ARG A 36 2.789 -9.116 -6.766 1.00 0.00 H new ATOM 0 HD3 ARG A 36 2.708 -8.567 -8.429 1.00 0.00 H new ATOM 0 HE ARG A 36 2.127 -6.995 -6.012 1.00 0.00 H new ATOM 0 HH11 ARG A 36 1.773 -7.259 -9.523 1.00 0.00 H new ATOM 0 HH12 ARG A 36 1.529 -5.523 -9.741 1.00 0.00 H new ATOM 0 HH21 ARG A 36 1.817 -4.769 -6.311 1.00 0.00 H new ATOM 0 HH22 ARG A 36 1.554 -4.122 -7.934 1.00 0.00 H new ATOM 532 N GLY A 37 0.750 -10.391 -3.056 1.00 0.00 N ATOM 533 CA GLY A 37 0.118 -10.804 -1.815 1.00 0.00 C ATOM 534 C GLY A 37 -0.817 -9.748 -1.258 1.00 0.00 C ATOM 535 O GLY A 37 -0.804 -9.468 -0.061 1.00 0.00 O ATOM 0 H GLY A 37 1.398 -9.608 -2.966 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -0.440 -11.725 -1.984 1.00 0.00 H new ATOM 0 HA3 GLY A 37 0.888 -11.029 -1.077 1.00 0.00 H new ATOM 539 N LYS A 38 -1.634 -9.165 -2.133 1.00 0.00 N ATOM 540 CA LYS A 38 -2.591 -8.135 -1.738 1.00 0.00 C ATOM 541 C LYS A 38 -1.889 -6.940 -1.088 1.00 0.00 C ATOM 542 O LYS A 38 -1.657 -5.925 -1.742 1.00 0.00 O ATOM 543 CB LYS A 38 -3.660 -8.702 -0.791 1.00 0.00 C ATOM 544 CG LYS A 38 -3.891 -10.202 -0.926 1.00 0.00 C ATOM 545 CD LYS A 38 -4.586 -10.544 -2.234 1.00 0.00 C ATOM 546 CE LYS A 38 -5.585 -11.676 -2.055 1.00 0.00 C ATOM 547 NZ LYS A 38 -6.501 -11.432 -0.908 1.00 0.00 N ATOM 0 H LYS A 38 -1.651 -9.391 -3.127 1.00 0.00 H new ATOM 0 HA LYS A 38 -3.084 -7.789 -2.646 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -3.370 -8.483 0.237 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -4.601 -8.184 -0.974 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -2.936 -10.724 -0.873 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -4.494 -10.555 -0.089 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -5.099 -9.662 -2.616 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -3.843 -10.828 -2.979 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -6.169 -11.792 -2.968 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -5.049 -12.612 -1.899 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -7.430 -11.854 -1.110 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -6.104 -11.863 -0.049 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -6.610 -10.408 -0.763 1.00 0.00 H new ATOM 627 N GLY A 43 -0.620 6.614 3.400 1.00 0.00 N ATOM 628 CA GLY A 43 -1.003 7.609 4.383 1.00 0.00 C ATOM 629 C GLY A 43 -0.266 8.917 4.208 1.00 0.00 C ATOM 630 O GLY A 43 -0.321 9.784 5.081 1.00 0.00 O ATOM 0 HA2 GLY A 43 -2.076 7.789 4.312 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -0.810 7.219 5.382 1.00 0.00 H new ATOM 634 N CYS A 44 0.413 9.075 3.078 1.00 0.00 N ATOM 635 CA CYS A 44 1.141 10.303 2.808 1.00 0.00 C ATOM 636 C CYS A 44 2.253 10.525 3.829 1.00 0.00 C ATOM 637 O CYS A 44 2.123 10.154 4.997 1.00 0.00 O ATOM 638 CB CYS A 44 0.174 11.490 2.836 1.00 0.00 C ATOM 639 SG CYS A 44 -1.478 11.160 2.127 1.00 0.00 S ATOM 0 H CYS A 44 0.473 8.373 2.341 1.00 0.00 H new ATOM 0 HA CYS A 44 1.597 10.218 1.822 1.00 0.00 H new ATOM 0 HB2 CYS A 44 0.051 11.814 3.869 1.00 0.00 H new ATOM 0 HB3 CYS A 44 0.626 12.320 2.293 1.00 0.00 H new ATOM 0 HG CYS A 44 -1.441 11.338 0.840 1.00 0.00 H new ATOM 644 N ALA A 45 3.341 11.145 3.381 1.00 0.00 N ATOM 645 CA ALA A 45 4.479 11.438 4.247 1.00 0.00 C ATOM 646 C ALA A 45 5.618 12.061 3.450 1.00 0.00 C ATOM 647 O ALA A 45 5.926 11.620 2.343 1.00 0.00 O ATOM 648 CB ALA A 45 4.956 10.178 4.957 1.00 0.00 C ATOM 0 H ALA A 45 3.459 11.456 2.417 1.00 0.00 H new ATOM 0 HA ALA A 45 4.153 12.155 5.000 1.00 0.00 H new ATOM 0 HB1 ALA A 45 5.805 10.420 5.597 1.00 0.00 H new ATOM 0 HB2 ALA A 45 4.146 9.774 5.565 1.00 0.00 H new ATOM 0 HB3 ALA A 45 5.259 9.436 4.218 1.00 0.00 H new ATOM 654 N ALA A 46 6.243 13.091 4.014 1.00 0.00 N ATOM 655 CA ALA A 46 7.348 13.767 3.347 1.00 0.00 C ATOM 656 C ALA A 46 8.582 12.875 3.306 1.00 0.00 C ATOM 657 O ALA A 46 9.588 13.152 3.960 1.00 0.00 O ATOM 658 CB ALA A 46 7.662 15.086 4.040 1.00 0.00 C ATOM 0 H ALA A 46 6.003 13.474 4.929 1.00 0.00 H new ATOM 0 HA ALA A 46 7.049 13.979 2.321 1.00 0.00 H new ATOM 0 HB1 ALA A 46 8.490 15.578 3.529 1.00 0.00 H new ATOM 0 HB2 ALA A 46 6.783 15.730 4.011 1.00 0.00 H new ATOM 0 HB3 ALA A 46 7.938 14.895 5.077 1.00 0.00 H new ATOM 664 N THR A 47 8.494 11.798 2.534 1.00 0.00 N ATOM 665 CA THR A 47 9.597 10.855 2.409 1.00 0.00 C ATOM 666 C THR A 47 9.393 9.938 1.206 1.00 0.00 C ATOM 667 O THR A 47 8.263 9.595 0.857 1.00 0.00 O ATOM 668 CB THR A 47 9.718 10.027 3.689 1.00 0.00 C ATOM 669 OG1 THR A 47 9.940 10.866 4.809 1.00 0.00 O ATOM 670 CG2 THR A 47 10.839 9.010 3.652 1.00 0.00 C ATOM 0 H THR A 47 7.669 11.557 1.985 1.00 0.00 H new ATOM 0 HA THR A 47 10.519 11.417 2.256 1.00 0.00 H new ATOM 0 HB THR A 47 8.772 9.493 3.771 1.00 0.00 H new ATOM 0 HG1 THR A 47 10.304 11.724 4.508 1.00 0.00 H new ATOM 0 HG21 THR A 47 10.863 8.461 4.593 1.00 0.00 H new ATOM 0 HG22 THR A 47 10.672 8.314 2.830 1.00 0.00 H new ATOM 0 HG23 THR A 47 11.790 9.522 3.506 1.00 0.00 H new ATOM 678 N CYS A 48 10.495 9.543 0.577 1.00 0.00 N ATOM 679 CA CYS A 48 10.444 8.664 -0.587 1.00 0.00 C ATOM 680 C CYS A 48 11.430 7.508 -0.440 1.00 0.00 C ATOM 681 O CYS A 48 12.404 7.409 -1.187 1.00 0.00 O ATOM 682 CB CYS A 48 10.736 9.460 -1.863 1.00 0.00 C ATOM 683 SG CYS A 48 9.304 9.613 -2.981 1.00 0.00 S ATOM 0 H CYS A 48 11.437 9.818 0.854 1.00 0.00 H new ATOM 0 HA CYS A 48 9.441 8.244 -0.657 1.00 0.00 H new ATOM 0 HB2 CYS A 48 11.078 10.458 -1.587 1.00 0.00 H new ATOM 0 HB3 CYS A 48 11.554 8.980 -2.400 1.00 0.00 H new ATOM 688 N PRO A 49 11.179 6.598 0.522 1.00 0.00 N ATOM 689 CA PRO A 49 12.039 5.432 0.746 1.00 0.00 C ATOM 690 C PRO A 49 12.096 4.530 -0.483 1.00 0.00 C ATOM 691 O PRO A 49 12.915 3.616 -0.562 1.00 0.00 O ATOM 692 CB PRO A 49 11.367 4.698 1.914 1.00 0.00 C ATOM 693 CG PRO A 49 10.482 5.712 2.554 1.00 0.00 C ATOM 694 CD PRO A 49 10.035 6.622 1.447 1.00 0.00 C ATOM 0 HA PRO A 49 13.070 5.719 0.952 1.00 0.00 H new ATOM 0 HB2 PRO A 49 10.794 3.840 1.563 1.00 0.00 H new ATOM 0 HB3 PRO A 49 12.107 4.319 2.619 1.00 0.00 H new ATOM 0 HG2 PRO A 49 9.629 5.237 3.038 1.00 0.00 H new ATOM 0 HG3 PRO A 49 11.017 6.267 3.325 1.00 0.00 H new ATOM 0 HD2 PRO A 49 9.123 6.262 0.971 1.00 0.00 H new ATOM 0 HD3 PRO A 49 9.829 7.629 1.810 1.00 0.00 H new ATOM 702 N SER A 50 11.208 4.801 -1.437 1.00 0.00 N ATOM 703 CA SER A 50 11.115 4.041 -2.678 1.00 0.00 C ATOM 704 C SER A 50 12.492 3.658 -3.231 1.00 0.00 C ATOM 705 O SER A 50 12.854 2.482 -3.250 1.00 0.00 O ATOM 706 CB SER A 50 10.346 4.865 -3.710 1.00 0.00 C ATOM 707 OG SER A 50 10.321 4.220 -4.971 1.00 0.00 O ATOM 0 H SER A 50 10.529 5.559 -1.369 1.00 0.00 H new ATOM 0 HA SER A 50 10.588 3.111 -2.466 1.00 0.00 H new ATOM 0 HB2 SER A 50 9.326 5.027 -3.362 1.00 0.00 H new ATOM 0 HB3 SER A 50 10.808 5.847 -3.811 1.00 0.00 H new ATOM 0 HG SER A 50 9.821 4.770 -5.610 1.00 0.00 H new ATOM 713 N LYS A 51 13.249 4.652 -3.694 1.00 0.00 N ATOM 714 CA LYS A 51 14.574 4.402 -4.260 1.00 0.00 C ATOM 715 C LYS A 51 15.667 4.480 -3.196 1.00 0.00 C ATOM 716 O LYS A 51 16.398 5.469 -3.110 1.00 0.00 O ATOM 717 CB LYS A 51 14.867 5.398 -5.386 1.00 0.00 C ATOM 718 CG LYS A 51 14.669 6.852 -4.987 1.00 0.00 C ATOM 719 CD LYS A 51 15.123 7.800 -6.086 1.00 0.00 C ATOM 720 CE LYS A 51 16.593 7.606 -6.423 1.00 0.00 C ATOM 721 NZ LYS A 51 17.184 8.820 -7.050 1.00 0.00 N ATOM 0 H LYS A 51 12.969 5.633 -3.689 1.00 0.00 H new ATOM 0 HA LYS A 51 14.573 3.390 -4.664 1.00 0.00 H new ATOM 0 HB2 LYS A 51 15.895 5.260 -5.722 1.00 0.00 H new ATOM 0 HB3 LYS A 51 14.221 5.173 -6.235 1.00 0.00 H new ATOM 0 HG2 LYS A 51 13.617 7.029 -4.765 1.00 0.00 H new ATOM 0 HG3 LYS A 51 15.227 7.059 -4.074 1.00 0.00 H new ATOM 0 HD2 LYS A 51 14.520 7.637 -6.979 1.00 0.00 H new ATOM 0 HD3 LYS A 51 14.954 8.830 -5.771 1.00 0.00 H new ATOM 0 HE2 LYS A 51 17.144 7.361 -5.515 1.00 0.00 H new ATOM 0 HE3 LYS A 51 16.701 6.759 -7.100 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 18.187 8.647 -7.264 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 16.675 9.039 -7.930 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 17.104 9.623 -6.394 1.00 0.00 H new ATOM 735 N LYS A 52 15.779 3.426 -2.392 1.00 0.00 N ATOM 736 CA LYS A 52 16.785 3.358 -1.332 1.00 0.00 C ATOM 737 C LYS A 52 17.221 1.898 -1.124 1.00 0.00 C ATOM 738 O LYS A 52 16.926 1.049 -1.963 1.00 0.00 O ATOM 739 CB LYS A 52 16.226 3.961 -0.034 1.00 0.00 C ATOM 740 CG LYS A 52 15.299 5.148 -0.245 1.00 0.00 C ATOM 741 CD LYS A 52 16.078 6.408 -0.593 1.00 0.00 C ATOM 742 CE LYS A 52 16.352 7.253 0.640 1.00 0.00 C ATOM 743 NZ LYS A 52 15.114 7.504 1.428 1.00 0.00 N ATOM 0 H LYS A 52 15.182 2.601 -2.454 1.00 0.00 H new ATOM 0 HA LYS A 52 17.660 3.939 -1.623 1.00 0.00 H new ATOM 0 HB2 LYS A 52 15.687 3.186 0.510 1.00 0.00 H new ATOM 0 HB3 LYS A 52 17.059 4.273 0.596 1.00 0.00 H new ATOM 0 HG2 LYS A 52 14.593 4.923 -1.045 1.00 0.00 H new ATOM 0 HG3 LYS A 52 14.713 5.319 0.658 1.00 0.00 H new ATOM 0 HD2 LYS A 52 17.022 6.135 -1.065 1.00 0.00 H new ATOM 0 HD3 LYS A 52 15.516 6.995 -1.320 1.00 0.00 H new ATOM 0 HE2 LYS A 52 17.087 6.750 1.269 1.00 0.00 H new ATOM 0 HE3 LYS A 52 16.789 8.205 0.338 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 15.205 8.405 1.940 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 14.297 7.552 0.786 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 14.974 6.731 2.110 1.00 0.00 H new ATOM 757 N PRO A 53 17.943 1.577 -0.022 1.00 0.00 N ATOM 758 CA PRO A 53 18.410 0.203 0.246 1.00 0.00 C ATOM 759 C PRO A 53 17.288 -0.842 0.173 1.00 0.00 C ATOM 760 O PRO A 53 16.407 -0.761 -0.679 1.00 0.00 O ATOM 761 CB PRO A 53 18.978 0.297 1.665 1.00 0.00 C ATOM 762 CG PRO A 53 19.393 1.716 1.806 1.00 0.00 C ATOM 763 CD PRO A 53 18.379 2.511 1.035 1.00 0.00 C ATOM 0 HA PRO A 53 19.133 -0.130 -0.499 1.00 0.00 H new ATOM 0 HB2 PRO A 53 18.230 0.026 2.411 1.00 0.00 H new ATOM 0 HB3 PRO A 53 19.822 -0.379 1.800 1.00 0.00 H new ATOM 0 HG2 PRO A 53 19.413 2.017 2.854 1.00 0.00 H new ATOM 0 HG3 PRO A 53 20.397 1.872 1.411 1.00 0.00 H new ATOM 0 HD2 PRO A 53 17.546 2.820 1.667 1.00 0.00 H new ATOM 0 HD3 PRO A 53 18.814 3.418 0.615 1.00 0.00 H new ATOM 771 N TYR A 54 17.335 -1.837 1.058 1.00 0.00 N ATOM 772 CA TYR A 54 16.325 -2.906 1.069 1.00 0.00 C ATOM 773 C TYR A 54 15.003 -2.431 1.671 1.00 0.00 C ATOM 774 O TYR A 54 14.888 -2.259 2.885 1.00 0.00 O ATOM 775 CB TYR A 54 16.849 -4.108 1.858 1.00 0.00 C ATOM 776 CG TYR A 54 18.098 -3.772 2.622 1.00 0.00 C ATOM 777 CD1 TYR A 54 18.023 -3.144 3.853 1.00 0.00 C ATOM 778 CD2 TYR A 54 19.348 -4.023 2.082 1.00 0.00 C ATOM 779 CE1 TYR A 54 19.161 -2.784 4.537 1.00 0.00 C ATOM 780 CE2 TYR A 54 20.495 -3.663 2.753 1.00 0.00 C ATOM 781 CZ TYR A 54 20.400 -3.044 3.984 1.00 0.00 C ATOM 782 OH TYR A 54 21.543 -2.680 4.658 1.00 0.00 O ATOM 0 H TYR A 54 18.055 -1.929 1.774 1.00 0.00 H new ATOM 0 HA TYR A 54 16.137 -3.195 0.035 1.00 0.00 H new ATOM 0 HB2 TYR A 54 16.080 -4.451 2.551 1.00 0.00 H new ATOM 0 HB3 TYR A 54 17.052 -4.932 1.174 1.00 0.00 H new ATOM 0 HD1 TYR A 54 17.055 -2.933 4.284 1.00 0.00 H new ATOM 0 HD2 TYR A 54 19.424 -4.508 1.120 1.00 0.00 H new ATOM 0 HE1 TYR A 54 19.086 -2.301 5.500 1.00 0.00 H new ATOM 0 HE2 TYR A 54 21.464 -3.863 2.319 1.00 0.00 H new ATOM 0 HH TYR A 54 22.329 -2.936 4.131 1.00 0.00 H new ATOM 838 N THR A 58 7.105 2.564 -2.677 1.00 0.00 N ATOM 839 CA THR A 58 7.208 3.200 -3.984 1.00 0.00 C ATOM 840 C THR A 58 6.649 4.615 -3.924 1.00 0.00 C ATOM 841 O THR A 58 5.951 5.060 -4.836 1.00 0.00 O ATOM 842 CB THR A 58 6.453 2.382 -5.036 1.00 0.00 C ATOM 843 OG1 THR A 58 5.057 2.598 -4.931 1.00 0.00 O ATOM 844 CG2 THR A 58 6.697 0.893 -4.927 1.00 0.00 C ATOM 0 HA THR A 58 8.260 3.247 -4.266 1.00 0.00 H new ATOM 0 HB THR A 58 6.835 2.726 -5.997 1.00 0.00 H new ATOM 0 HG1 THR A 58 4.850 3.524 -5.175 1.00 0.00 H new ATOM 0 HG21 THR A 58 6.132 0.374 -5.702 1.00 0.00 H new ATOM 0 HG22 THR A 58 7.760 0.688 -5.054 1.00 0.00 H new ATOM 0 HG23 THR A 58 6.375 0.542 -3.947 1.00 0.00 H new ATOM 852 N CYS A 59 6.948 5.315 -2.833 1.00 0.00 N ATOM 853 CA CYS A 59 6.464 6.675 -2.644 1.00 0.00 C ATOM 854 C CYS A 59 4.935 6.701 -2.747 1.00 0.00 C ATOM 855 O CYS A 59 4.266 6.077 -1.929 1.00 0.00 O ATOM 856 CB CYS A 59 7.113 7.618 -3.665 1.00 0.00 C ATOM 857 SG CYS A 59 8.930 7.699 -3.551 1.00 0.00 S ATOM 0 H CYS A 59 7.523 4.961 -2.068 1.00 0.00 H new ATOM 0 HA CYS A 59 6.743 7.024 -1.650 1.00 0.00 H new ATOM 0 HB2 CYS A 59 6.836 7.295 -4.669 1.00 0.00 H new ATOM 0 HB3 CYS A 59 6.706 8.620 -3.529 1.00 0.00 H new ATOM 862 N CYS A 60 4.402 7.410 -3.754 1.00 0.00 N ATOM 863 CA CYS A 60 2.953 7.520 -3.992 1.00 0.00 C ATOM 864 C CYS A 60 2.599 8.950 -4.385 1.00 0.00 C ATOM 865 O CYS A 60 1.656 9.538 -3.855 1.00 0.00 O ATOM 866 CB CYS A 60 2.121 7.111 -2.764 1.00 0.00 C ATOM 867 SG CYS A 60 1.717 5.330 -2.677 1.00 0.00 S ATOM 0 H CYS A 60 4.966 7.926 -4.430 1.00 0.00 H new ATOM 0 HA CYS A 60 2.710 6.831 -4.801 1.00 0.00 H new ATOM 0 HB2 CYS A 60 2.666 7.391 -1.863 1.00 0.00 H new ATOM 0 HB3 CYS A 60 1.192 7.681 -2.765 1.00 0.00 H new ATOM 872 N SER A 61 3.368 9.509 -5.313 1.00 0.00 N ATOM 873 CA SER A 61 3.143 10.874 -5.767 1.00 0.00 C ATOM 874 C SER A 61 2.748 10.911 -7.241 1.00 0.00 C ATOM 875 O SER A 61 2.993 9.963 -7.986 1.00 0.00 O ATOM 876 CB SER A 61 4.403 11.713 -5.542 1.00 0.00 C ATOM 877 OG SER A 61 5.440 11.323 -6.425 1.00 0.00 O ATOM 0 H SER A 61 4.152 9.037 -5.764 1.00 0.00 H new ATOM 0 HA SER A 61 2.320 11.292 -5.187 1.00 0.00 H new ATOM 0 HB2 SER A 61 4.172 12.768 -5.690 1.00 0.00 H new ATOM 0 HB3 SER A 61 4.738 11.602 -4.511 1.00 0.00 H new ATOM 0 HG SER A 61 6.233 11.875 -6.262 1.00 0.00 H new ATOM 883 N THR A 62 2.140 12.021 -7.653 1.00 0.00 N ATOM 884 CA THR A 62 1.709 12.203 -9.037 1.00 0.00 C ATOM 885 C THR A 62 0.471 11.364 -9.357 1.00 0.00 C ATOM 886 O THR A 62 0.154 11.138 -10.524 1.00 0.00 O ATOM 887 CB THR A 62 2.842 11.845 -10.001 1.00 0.00 C ATOM 888 OG1 THR A 62 4.099 12.192 -9.449 1.00 0.00 O ATOM 889 CG2 THR A 62 2.725 12.536 -11.343 1.00 0.00 C ATOM 0 H THR A 62 1.934 12.813 -7.044 1.00 0.00 H new ATOM 0 HA THR A 62 1.447 13.254 -9.162 1.00 0.00 H new ATOM 0 HB THR A 62 2.762 10.769 -10.155 1.00 0.00 H new ATOM 0 HG1 THR A 62 4.810 11.954 -10.080 1.00 0.00 H new ATOM 0 HG21 THR A 62 3.559 12.239 -11.979 1.00 0.00 H new ATOM 0 HG22 THR A 62 1.787 12.251 -11.818 1.00 0.00 H new ATOM 0 HG23 THR A 62 2.745 13.616 -11.199 1.00 0.00 H new ATOM 897 N ASP A 63 -0.230 10.911 -8.318 1.00 0.00 N ATOM 898 CA ASP A 63 -1.437 10.103 -8.497 1.00 0.00 C ATOM 899 C ASP A 63 -1.917 9.539 -7.164 1.00 0.00 C ATOM 900 O ASP A 63 -1.199 9.590 -6.165 1.00 0.00 O ATOM 901 CB ASP A 63 -1.181 8.955 -9.477 1.00 0.00 C ATOM 902 CG ASP A 63 0.116 8.227 -9.188 1.00 0.00 C ATOM 903 OD1 ASP A 63 0.317 7.810 -8.028 1.00 0.00 O ATOM 904 OD2 ASP A 63 0.931 8.071 -10.122 1.00 0.00 O ATOM 0 H ASP A 63 0.016 11.089 -7.344 1.00 0.00 H new ATOM 0 HA ASP A 63 -2.212 10.752 -8.905 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -2.010 8.248 -9.429 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -1.155 9.348 -10.494 1.00 0.00 H new ATOM 909 N LYS A 64 -3.133 8.999 -7.155 1.00 0.00 N ATOM 910 CA LYS A 64 -3.701 8.423 -5.940 1.00 0.00 C ATOM 911 C LYS A 64 -2.802 7.336 -5.385 1.00 0.00 C ATOM 912 O LYS A 64 -2.700 7.142 -4.174 1.00 0.00 O ATOM 913 CB LYS A 64 -5.097 7.864 -6.213 1.00 0.00 C ATOM 914 CG LYS A 64 -6.015 8.840 -6.931 1.00 0.00 C ATOM 915 CD LYS A 64 -6.262 8.419 -8.371 1.00 0.00 C ATOM 916 CE LYS A 64 -7.111 9.438 -9.116 1.00 0.00 C ATOM 917 NZ LYS A 64 -6.494 9.835 -10.411 1.00 0.00 N ATOM 0 H LYS A 64 -3.742 8.948 -7.972 1.00 0.00 H new ATOM 0 HA LYS A 64 -3.780 9.216 -5.197 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -5.005 6.957 -6.811 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -5.555 7.576 -5.267 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -6.966 8.903 -6.401 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -5.573 9.836 -6.913 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -5.308 8.296 -8.883 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -6.760 7.449 -8.387 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -8.101 9.021 -9.299 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -7.247 10.322 -8.493 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -7.103 10.530 -10.887 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -5.560 10.256 -10.236 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -6.387 8.996 -11.016 1.00 0.00 H new ATOM 931 N CYS A 65 -2.144 6.651 -6.292 1.00 0.00 N ATOM 932 CA CYS A 65 -1.213 5.577 -5.953 1.00 0.00 C ATOM 933 C CYS A 65 -1.924 4.313 -5.456 1.00 0.00 C ATOM 934 O CYS A 65 -1.560 3.205 -5.851 1.00 0.00 O ATOM 935 CB CYS A 65 -0.209 6.051 -4.902 1.00 0.00 C ATOM 936 SG CYS A 65 1.121 4.856 -4.558 1.00 0.00 S ATOM 0 H CYS A 65 -2.234 6.817 -7.294 1.00 0.00 H new ATOM 0 HA CYS A 65 -0.689 5.317 -6.873 1.00 0.00 H new ATOM 0 HB2 CYS A 65 0.236 6.988 -5.236 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -0.742 6.263 -3.975 1.00 0.00 H new ATOM 941 N ASN A 66 -2.917 4.475 -4.576 1.00 0.00 N ATOM 942 CA ASN A 66 -3.649 3.329 -4.018 1.00 0.00 C ATOM 943 C ASN A 66 -3.915 2.261 -5.081 1.00 0.00 C ATOM 944 O ASN A 66 -4.871 2.364 -5.850 1.00 0.00 O ATOM 945 CB ASN A 66 -4.983 3.763 -3.395 1.00 0.00 C ATOM 946 CG ASN A 66 -4.958 5.174 -2.835 1.00 0.00 C ATOM 947 OD1 ASN A 66 -4.868 6.148 -3.582 1.00 0.00 O ATOM 948 ND2 ASN A 66 -5.040 5.287 -1.515 1.00 0.00 N ATOM 0 H ASN A 66 -3.233 5.383 -4.235 1.00 0.00 H new ATOM 0 HA ASN A 66 -3.015 2.905 -3.240 1.00 0.00 H new ATOM 0 HB2 ASN A 66 -5.767 3.694 -4.149 1.00 0.00 H new ATOM 0 HB3 ASN A 66 -5.246 3.068 -2.597 1.00 0.00 H new ATOM 0 HD21 ASN A 66 -5.030 6.210 -1.081 1.00 0.00 H new ATOM 0 HD22 ASN A 66 -5.113 4.451 -0.935 1.00 0.00 H new ATOM 955 N PRO A 67 -3.066 1.217 -5.137 1.00 0.00 N ATOM 956 CA PRO A 67 -3.206 0.127 -6.106 1.00 0.00 C ATOM 957 C PRO A 67 -4.359 -0.819 -5.768 1.00 0.00 C ATOM 958 O PRO A 67 -4.626 -1.765 -6.507 1.00 0.00 O ATOM 959 CB PRO A 67 -1.864 -0.622 -6.019 1.00 0.00 C ATOM 960 CG PRO A 67 -0.983 0.216 -5.148 1.00 0.00 C ATOM 961 CD PRO A 67 -1.902 1.011 -4.269 1.00 0.00 C ATOM 0 HA PRO A 67 -3.432 0.510 -7.101 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -1.999 -1.617 -5.596 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -1.425 -0.753 -7.008 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -0.317 -0.408 -4.552 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -0.353 0.873 -5.748 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -2.164 0.470 -3.360 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -1.453 1.955 -3.960 1.00 0.00 H new ATOM 969 N HIS A 68 -5.032 -0.562 -4.647 1.00 0.00 N ATOM 970 CA HIS A 68 -6.152 -1.394 -4.212 1.00 0.00 C ATOM 971 C HIS A 68 -5.732 -2.860 -4.085 1.00 0.00 C ATOM 972 O HIS A 68 -4.650 -3.245 -4.531 1.00 0.00 O ATOM 973 CB HIS A 68 -7.340 -1.244 -5.175 1.00 0.00 C ATOM 974 CG HIS A 68 -7.286 -2.141 -6.378 1.00 0.00 C ATOM 975 ND1 HIS A 68 -7.470 -3.506 -6.308 1.00 0.00 N ATOM 976 CD2 HIS A 68 -7.074 -1.858 -7.686 1.00 0.00 C ATOM 977 CE1 HIS A 68 -7.373 -4.023 -7.521 1.00 0.00 C ATOM 978 NE2 HIS A 68 -7.134 -3.045 -8.375 1.00 0.00 N ATOM 0 H HIS A 68 -4.820 0.217 -4.023 1.00 0.00 H new ATOM 0 HA HIS A 68 -6.466 -1.053 -3.226 1.00 0.00 H new ATOM 0 HB2 HIS A 68 -8.261 -1.446 -4.629 1.00 0.00 H new ATOM 0 HB3 HIS A 68 -7.389 -0.209 -5.512 1.00 0.00 H new ATOM 0 HD2 HIS A 68 -6.892 -0.881 -8.108 1.00 0.00 H new ATOM 0 HE1 HIS A 68 -7.472 -5.069 -7.771 1.00 0.00 H new ATOM 0 HE2 HIS A 68 -7.014 -3.153 -9.382 1.00 0.00 H new ATOM 987 N PRO A 69 -6.584 -3.700 -3.471 1.00 0.00 N ATOM 988 CA PRO A 69 -6.291 -5.126 -3.287 1.00 0.00 C ATOM 989 C PRO A 69 -5.859 -5.801 -4.585 1.00 0.00 C ATOM 990 O PRO A 69 -6.643 -5.914 -5.528 1.00 0.00 O ATOM 991 CB PRO A 69 -7.622 -5.699 -2.798 1.00 0.00 C ATOM 992 CG PRO A 69 -8.303 -4.552 -2.134 1.00 0.00 C ATOM 993 CD PRO A 69 -7.896 -3.328 -2.908 1.00 0.00 C ATOM 0 HA PRO A 69 -5.463 -5.289 -2.596 1.00 0.00 H new ATOM 0 HB2 PRO A 69 -8.215 -6.087 -3.626 1.00 0.00 H new ATOM 0 HB3 PRO A 69 -7.467 -6.524 -2.103 1.00 0.00 H new ATOM 0 HG2 PRO A 69 -9.385 -4.680 -2.146 1.00 0.00 H new ATOM 0 HG3 PRO A 69 -8.003 -4.471 -1.089 1.00 0.00 H new ATOM 0 HD2 PRO A 69 -8.616 -3.090 -3.691 1.00 0.00 H new ATOM 0 HD3 PRO A 69 -7.823 -2.451 -2.264 1.00 0.00 H new ATOM 1001 N LYS A 70 -4.608 -6.248 -4.626 1.00 0.00 N ATOM 1002 CA LYS A 70 -4.070 -6.911 -5.809 1.00 0.00 C ATOM 1003 C LYS A 70 -4.845 -8.185 -6.119 1.00 0.00 C ATOM 1004 O LYS A 70 -5.457 -8.306 -7.180 1.00 0.00 O ATOM 1005 CB LYS A 70 -2.588 -7.241 -5.615 1.00 0.00 C ATOM 1006 CG LYS A 70 -1.803 -6.139 -4.924 1.00 0.00 C ATOM 1007 CD LYS A 70 -0.322 -6.209 -5.261 1.00 0.00 C ATOM 1008 CE LYS A 70 0.484 -6.805 -4.117 1.00 0.00 C ATOM 1009 NZ LYS A 70 1.462 -5.830 -3.560 1.00 0.00 N ATOM 0 H LYS A 70 -3.947 -6.163 -3.853 1.00 0.00 H new ATOM 0 HA LYS A 70 -4.174 -6.226 -6.650 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -2.502 -8.157 -5.031 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -2.139 -7.440 -6.588 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -2.199 -5.168 -5.222 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -1.935 -6.219 -3.845 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -0.180 -6.811 -6.159 1.00 0.00 H new ATOM 0 HD3 LYS A 70 0.048 -5.209 -5.486 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -0.193 -7.132 -3.328 1.00 0.00 H new ATOM 0 HE3 LYS A 70 1.014 -7.690 -4.469 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 1.991 -6.275 -2.783 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 2.124 -5.537 -4.307 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 0.955 -4.996 -3.201 1.00 0.00 H new ATOM 1023 N GLN A 71 -4.819 -9.132 -5.183 1.00 0.00 N ATOM 1024 CA GLN A 71 -5.521 -10.398 -5.346 1.00 0.00 C ATOM 1025 C GLN A 71 -5.152 -11.074 -6.671 1.00 0.00 C ATOM 1026 O GLN A 71 -4.251 -11.910 -6.716 1.00 0.00 O ATOM 1027 CB GLN A 71 -7.026 -10.164 -5.254 1.00 0.00 C ATOM 1028 CG GLN A 71 -7.864 -11.399 -5.551 1.00 0.00 C ATOM 1029 CD GLN A 71 -8.960 -11.619 -4.528 1.00 0.00 C ATOM 1030 OE1 GLN A 71 -9.020 -12.664 -3.879 1.00 0.00 O ATOM 1031 NE2 GLN A 71 -9.837 -10.633 -4.378 1.00 0.00 N ATOM 0 H GLN A 71 -4.316 -9.043 -4.300 1.00 0.00 H new ATOM 0 HA GLN A 71 -5.216 -11.071 -4.545 1.00 0.00 H new ATOM 0 HB2 GLN A 71 -7.267 -9.806 -4.253 1.00 0.00 H new ATOM 0 HB3 GLN A 71 -7.304 -9.373 -5.951 1.00 0.00 H new ATOM 0 HG2 GLN A 71 -8.310 -11.301 -6.541 1.00 0.00 H new ATOM 0 HG3 GLN A 71 -7.216 -12.275 -5.578 1.00 0.00 H new ATOM 0 HE21 GLN A 71 -9.750 -9.784 -4.936 1.00 0.00 H new ATOM 0 HE22 GLN A 71 -10.597 -10.725 -3.704 1.00 0.00 H new ATOM 1301 N CYS B 192 -8.453 -5.982 2.330 1.00 0.00 N ATOM 1302 CA CYS B 192 -9.550 -6.857 1.933 1.00 0.00 C ATOM 1303 C CYS B 192 -10.655 -6.085 1.284 1.00 0.00 C ATOM 1304 O CYS B 192 -10.736 -4.861 1.377 1.00 0.00 O ATOM 1305 CB CYS B 192 -10.150 -7.590 3.156 1.00 0.00 C ATOM 1306 SG CYS B 192 -11.971 -7.951 3.111 1.00 0.00 S ATOM 0 HA CYS B 192 -9.131 -7.576 1.229 1.00 0.00 H new ATOM 0 HB2 CYS B 192 -9.620 -8.535 3.279 1.00 0.00 H new ATOM 0 HB3 CYS B 192 -9.945 -6.992 4.044 1.00 0.00 H new ATOM 1311 N CYS B 193 -11.572 -6.852 0.738 1.00 0.00 N ATOM 1312 CA CYS B 193 -12.783 -6.311 0.179 1.00 0.00 C ATOM 1313 C CYS B 193 -12.537 -5.009 -0.586 1.00 0.00 C ATOM 1314 O CYS B 193 -12.606 -3.921 -0.014 1.00 0.00 O ATOM 1315 CB CYS B 193 -13.748 -6.086 1.354 1.00 0.00 C ATOM 1316 SG CYS B 193 -12.949 -6.147 3.021 1.00 0.00 S ATOM 0 H CYS B 193 -11.496 -7.867 0.671 1.00 0.00 H new ATOM 0 HA CYS B 193 -13.201 -7.005 -0.550 1.00 0.00 H new ATOM 0 HB2 CYS B 193 -14.231 -5.117 1.231 1.00 0.00 H new ATOM 0 HB3 CYS B 193 -14.533 -6.841 1.313 1.00 0.00 H new ATOM 1321 N PRO B 194 -12.244 -5.106 -1.895 1.00 0.00 N ATOM 1322 CA PRO B 194 -11.986 -3.933 -2.736 1.00 0.00 C ATOM 1323 C PRO B 194 -13.056 -2.858 -2.577 1.00 0.00 C ATOM 1324 O PRO B 194 -14.033 -3.045 -1.851 1.00 0.00 O ATOM 1325 CB PRO B 194 -12.007 -4.506 -4.153 1.00 0.00 C ATOM 1326 CG PRO B 194 -11.597 -5.927 -3.989 1.00 0.00 C ATOM 1327 CD PRO B 194 -12.140 -6.366 -2.656 1.00 0.00 C ATOM 0 HA PRO B 194 -11.050 -3.439 -2.474 1.00 0.00 H new ATOM 0 HB2 PRO B 194 -12.999 -4.428 -4.597 1.00 0.00 H new ATOM 0 HB3 PRO B 194 -11.321 -3.969 -4.808 1.00 0.00 H new ATOM 0 HG2 PRO B 194 -11.996 -6.543 -4.795 1.00 0.00 H new ATOM 0 HG3 PRO B 194 -10.512 -6.026 -4.020 1.00 0.00 H new ATOM 0 HD2 PRO B 194 -13.109 -6.854 -2.758 1.00 0.00 H new ATOM 0 HD3 PRO B 194 -11.475 -7.077 -2.166 1.00 0.00 H new ATOM 1335 N ASP B 195 -12.864 -1.733 -3.258 1.00 0.00 N ATOM 1336 CA ASP B 195 -13.811 -0.626 -3.191 1.00 0.00 C ATOM 1337 C ASP B 195 -15.155 -1.015 -3.798 1.00 0.00 C ATOM 1338 O ASP B 195 -15.481 -0.617 -4.916 1.00 0.00 O ATOM 1339 CB ASP B 195 -13.248 0.599 -3.913 1.00 0.00 C ATOM 1340 CG ASP B 195 -12.946 0.319 -5.372 1.00 0.00 C ATOM 1341 OD1 ASP B 195 -12.073 -0.533 -5.646 1.00 0.00 O ATOM 1342 OD2 ASP B 195 -13.580 0.951 -6.242 1.00 0.00 O ATOM 0 H ASP B 195 -12.060 -1.564 -3.863 1.00 0.00 H new ATOM 0 HA ASP B 195 -13.967 -0.382 -2.140 1.00 0.00 H new ATOM 0 HB2 ASP B 195 -13.962 1.419 -3.843 1.00 0.00 H new ATOM 0 HB3 ASP B 195 -12.337 0.926 -3.412 1.00 0.00 H new ATOM 1347 N THR B 196 -15.932 -1.794 -3.053 1.00 0.00 N ATOM 1348 CA THR B 196 -17.242 -2.234 -3.517 1.00 0.00 C ATOM 1349 C THR B 196 -18.212 -2.452 -2.361 1.00 0.00 C ATOM 1350 O THR B 196 -18.965 -3.425 -2.359 1.00 0.00 O ATOM 1351 CB THR B 196 -17.108 -3.520 -4.334 1.00 0.00 C ATOM 1352 OG1 THR B 196 -18.374 -3.951 -4.802 1.00 0.00 O ATOM 1353 CG2 THR B 196 -16.493 -4.664 -3.557 1.00 0.00 C ATOM 0 H THR B 196 -15.677 -2.133 -2.126 1.00 0.00 H new ATOM 0 HA THR B 196 -17.648 -1.442 -4.147 1.00 0.00 H new ATOM 0 HB THR B 196 -16.445 -3.267 -5.161 1.00 0.00 H new ATOM 0 HG1 THR B 196 -18.974 -4.092 -4.040 1.00 0.00 H new ATOM 0 HG21 THR B 196 -16.428 -5.544 -4.196 1.00 0.00 H new ATOM 0 HG22 THR B 196 -15.494 -4.382 -3.224 1.00 0.00 H new ATOM 0 HG23 THR B 196 -17.114 -4.890 -2.690 1.00 0.00 H new ATOM 1361 N PRO B 197 -18.278 -1.512 -1.393 1.00 0.00 N ATOM 1362 CA PRO B 197 -19.239 -1.600 -0.302 1.00 0.00 C ATOM 1363 C PRO B 197 -20.614 -1.202 -0.832 1.00 0.00 C ATOM 1364 O PRO B 197 -21.551 -0.932 -0.081 1.00 0.00 O ATOM 1365 CB PRO B 197 -18.736 -0.579 0.733 1.00 0.00 C ATOM 1366 CG PRO B 197 -17.489 0.022 0.157 1.00 0.00 C ATOM 1367 CD PRO B 197 -17.508 -0.265 -1.320 1.00 0.00 C ATOM 0 HA PRO B 197 -19.326 -2.598 0.127 1.00 0.00 H new ATOM 0 HB2 PRO B 197 -19.487 0.188 0.920 1.00 0.00 H new ATOM 0 HB3 PRO B 197 -18.530 -1.062 1.688 1.00 0.00 H new ATOM 0 HG2 PRO B 197 -17.457 1.096 0.341 1.00 0.00 H new ATOM 0 HG3 PRO B 197 -16.602 -0.408 0.623 1.00 0.00 H new ATOM 0 HD2 PRO B 197 -17.983 0.538 -1.883 1.00 0.00 H new ATOM 0 HD3 PRO B 197 -16.502 -0.385 -1.723 1.00 0.00 H new ATOM 1375 N TYR B 198 -20.684 -1.155 -2.163 1.00 0.00 N ATOM 1376 CA TYR B 198 -21.867 -0.781 -2.903 1.00 0.00 C ATOM 1377 C TYR B 198 -22.855 -1.941 -2.989 1.00 0.00 C ATOM 1378 O TYR B 198 -24.069 -1.696 -2.824 1.00 0.00 O ATOM 1379 CB TYR B 198 -21.418 -0.360 -4.304 1.00 0.00 C ATOM 1380 CG TYR B 198 -22.488 0.347 -5.106 1.00 0.00 C ATOM 1381 CD1 TYR B 198 -22.854 1.653 -4.809 1.00 0.00 C ATOM 1382 CD2 TYR B 198 -23.129 -0.292 -6.161 1.00 0.00 C ATOM 1383 CE1 TYR B 198 -23.831 2.303 -5.540 1.00 0.00 C ATOM 1384 CE2 TYR B 198 -24.105 0.352 -6.896 1.00 0.00 C ATOM 1385 CZ TYR B 198 -24.453 1.649 -6.581 1.00 0.00 C ATOM 1386 OH TYR B 198 -25.424 2.294 -7.313 1.00 0.00 O ATOM 0 H TYR B 198 -19.892 -1.384 -2.763 1.00 0.00 H new ATOM 0 HA TYR B 198 -22.379 0.038 -2.397 1.00 0.00 H new ATOM 0 HB2 TYR B 198 -20.552 0.296 -4.215 1.00 0.00 H new ATOM 0 HB3 TYR B 198 -21.093 -1.245 -4.851 1.00 0.00 H new ATOM 0 HD1 TYR B 198 -22.368 2.169 -3.994 1.00 0.00 H new ATOM 0 HD2 TYR B 198 -22.860 -1.308 -6.410 1.00 0.00 H new ATOM 0 HE1 TYR B 198 -24.105 3.319 -5.296 1.00 0.00 H new ATOM 0 HE2 TYR B 198 -24.593 -0.158 -7.713 1.00 0.00 H new ATOM 0 HH TYR B 198 -25.761 1.694 -8.011 1.00 0.00 H new