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 4 HIS : no HD1:sc= -9.45! C(o=-16!,f=-10!) USER MOD Set 1.2: A 66 ASN : amide:sc= -6.26! K(o=-16!,f=-10) USER MOD Single : A 1 ILE N :NH3+ -146:sc= -1.39 (180deg=-2.04!) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.0512 USER MOD Single : A 6 THR OG1 : rot 88:sc= 0.106 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -2.77 K(o=-2.8,f=-5.6!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ -163:sc= 0 (180deg=-0.245) USER MOD Single : A 27 MET CE :methyl -176:sc= -2.94! (180deg=-3.07!) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot -68:sc= 1.13 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 CYS SG : rot 22:sc= 0.0784 USER MOD Single : A 47 THR OG1 : rot 180:sc= -0.231! USER MOD Single : A 50 SER OG : rot -160:sc= -2.04 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 58 THR OG1 : rot -27:sc= 0.0268 USER MOD Single : A 61 SER OG : rot 6:sc= 0.0841! USER MOD Single : A 62 THR OG1 : rot 180:sc= 0.468! USER MOD Single : A 64 LYS NZ :NH3+ -122:sc= -0.676! (180deg=-0.814!) USER MOD Single : A 68 HIS : no HD1:sc= 0 X(o=0,f=-0.039) USER MOD Single : A 70 LYS NZ :NH3+ -112:sc= -1.37 (180deg=-2.59!) USER MOD Single : A 71 GLN : amide:sc= 0.127 X(o=0.13,f=-0.069) USER MOD Single : B 196 THR OG1 : rot 180:sc= 0 USER MOD Single : B 198 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -5.535 16.472 -7.297 1.00 0.00 N ATOM 2 CA ILE A 1 -5.060 15.121 -6.898 1.00 0.00 C ATOM 3 C ILE A 1 -5.456 14.805 -5.460 1.00 0.00 C ATOM 4 O ILE A 1 -5.127 15.550 -4.537 1.00 0.00 O ATOM 5 CB ILE A 1 -3.527 14.998 -7.036 1.00 0.00 C ATOM 6 CG1 ILE A 1 -3.039 15.722 -8.295 1.00 0.00 C ATOM 7 CG2 ILE A 1 -3.111 13.535 -7.071 1.00 0.00 C ATOM 8 CD1 ILE A 1 -3.746 15.281 -9.558 1.00 0.00 C ATOM 0 H1 ILE A 1 -5.791 16.466 -8.305 1.00 0.00 H new ATOM 0 H2 ILE A 1 -6.368 16.729 -6.730 1.00 0.00 H new ATOM 0 H3 ILE A 1 -4.779 17.168 -7.136 1.00 0.00 H new ATOM 0 HA ILE A 1 -5.535 14.407 -7.570 1.00 0.00 H new ATOM 0 HB ILE A 1 -3.066 15.469 -6.168 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -3.180 16.795 -8.165 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -1.968 15.553 -8.410 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -2.028 13.467 -7.169 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -3.424 13.046 -6.149 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -3.583 13.043 -7.921 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -3.350 15.835 -10.409 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -3.584 14.214 -9.712 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -4.814 15.476 -9.464 1.00 0.00 H new ATOM 22 N VAL A 2 -6.157 13.691 -5.276 1.00 0.00 N ATOM 23 CA VAL A 2 -6.592 13.268 -3.948 1.00 0.00 C ATOM 24 C VAL A 2 -6.209 11.815 -3.697 1.00 0.00 C ATOM 25 O VAL A 2 -6.319 10.971 -4.587 1.00 0.00 O ATOM 26 CB VAL A 2 -8.113 13.441 -3.759 1.00 0.00 C ATOM 27 CG1 VAL A 2 -8.551 12.901 -2.404 1.00 0.00 C ATOM 28 CG2 VAL A 2 -8.503 14.904 -3.902 1.00 0.00 C ATOM 0 H VAL A 2 -6.437 13.064 -6.030 1.00 0.00 H new ATOM 0 HA VAL A 2 -6.085 13.908 -3.226 1.00 0.00 H new ATOM 0 HB VAL A 2 -8.623 12.870 -4.535 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -9.627 13.033 -2.290 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -8.306 11.841 -2.338 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.034 13.443 -1.612 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -9.579 15.009 -3.766 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -7.983 15.495 -3.148 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -8.227 15.259 -4.895 1.00 0.00 H new ATOM 38 N CYS A 3 -5.737 11.534 -2.487 1.00 0.00 N ATOM 39 CA CYS A 3 -5.312 10.185 -2.127 1.00 0.00 C ATOM 40 C CYS A 3 -6.491 9.328 -1.681 1.00 0.00 C ATOM 41 O CYS A 3 -7.644 9.753 -1.742 1.00 0.00 O ATOM 42 CB CYS A 3 -4.263 10.244 -1.013 1.00 0.00 C ATOM 43 SG CYS A 3 -2.541 10.247 -1.609 1.00 0.00 S ATOM 0 H CYS A 3 -5.639 12.221 -1.739 1.00 0.00 H new ATOM 0 HA CYS A 3 -4.876 9.725 -3.014 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.431 11.141 -0.418 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.405 9.391 -0.350 1.00 0.00 H new ATOM 48 N HIS A 4 -6.185 8.116 -1.226 1.00 0.00 N ATOM 49 CA HIS A 4 -7.204 7.186 -0.757 1.00 0.00 C ATOM 50 C HIS A 4 -6.637 6.292 0.342 1.00 0.00 C ATOM 51 O HIS A 4 -5.594 5.662 0.165 1.00 0.00 O ATOM 52 CB HIS A 4 -7.733 6.321 -1.911 1.00 0.00 C ATOM 53 CG HIS A 4 -7.304 6.781 -3.273 1.00 0.00 C ATOM 54 ND1 HIS A 4 -5.990 6.769 -3.695 1.00 0.00 N ATOM 55 CD2 HIS A 4 -8.026 7.259 -4.314 1.00 0.00 C ATOM 56 CE1 HIS A 4 -5.925 7.220 -4.935 1.00 0.00 C ATOM 57 NE2 HIS A 4 -7.145 7.523 -5.332 1.00 0.00 N ATOM 0 H HIS A 4 -5.233 7.755 -1.173 1.00 0.00 H new ATOM 0 HA HIS A 4 -8.033 7.769 -0.354 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -7.397 5.295 -1.764 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -8.822 6.308 -1.871 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -9.096 7.405 -4.338 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -5.025 7.323 -5.523 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -7.394 7.894 -6.249 1.00 0.00 H new ATOM 66 N THR A 5 -7.326 6.244 1.478 1.00 0.00 N ATOM 67 CA THR A 5 -6.890 5.429 2.612 1.00 0.00 C ATOM 68 C THR A 5 -6.478 4.026 2.158 1.00 0.00 C ATOM 69 O THR A 5 -5.395 3.546 2.497 1.00 0.00 O ATOM 70 CB THR A 5 -8.000 5.343 3.667 1.00 0.00 C ATOM 71 OG1 THR A 5 -7.866 4.169 4.448 1.00 0.00 O ATOM 72 CG2 THR A 5 -9.398 5.346 3.079 1.00 0.00 C ATOM 0 H THR A 5 -8.191 6.760 1.640 1.00 0.00 H new ATOM 0 HA THR A 5 -6.019 5.910 3.056 1.00 0.00 H new ATOM 0 HB THR A 5 -7.880 6.239 4.276 1.00 0.00 H new ATOM 0 HG1 THR A 5 -8.583 4.136 5.115 1.00 0.00 H new ATOM 0 HG21 THR A 5 -10.131 5.283 3.883 1.00 0.00 H new ATOM 0 HG22 THR A 5 -9.554 6.267 2.517 1.00 0.00 H new ATOM 0 HG23 THR A 5 -9.515 4.490 2.414 1.00 0.00 H new ATOM 80 N THR A 6 -7.345 3.381 1.382 1.00 0.00 N ATOM 81 CA THR A 6 -7.075 2.039 0.867 1.00 0.00 C ATOM 82 C THR A 6 -6.569 1.100 1.960 1.00 0.00 C ATOM 83 O THR A 6 -5.838 0.150 1.680 1.00 0.00 O ATOM 84 CB THR A 6 -6.054 2.103 -0.270 1.00 0.00 C ATOM 85 OG1 THR A 6 -6.430 3.074 -1.230 1.00 0.00 O ATOM 86 CG2 THR A 6 -5.884 0.784 -0.994 1.00 0.00 C ATOM 0 H THR A 6 -8.244 3.767 1.094 1.00 0.00 H new ATOM 0 HA THR A 6 -8.017 1.640 0.492 1.00 0.00 H new ATOM 0 HB THR A 6 -5.109 2.365 0.205 1.00 0.00 H new ATOM 0 HG1 THR A 6 -6.070 3.948 -0.970 1.00 0.00 H new ATOM 0 HG21 THR A 6 -5.146 0.897 -1.788 1.00 0.00 H new ATOM 0 HG22 THR A 6 -5.545 0.024 -0.290 1.00 0.00 H new ATOM 0 HG23 THR A 6 -6.838 0.480 -1.425 1.00 0.00 H new ATOM 94 N ALA A 7 -6.966 1.359 3.202 1.00 0.00 N ATOM 95 CA ALA A 7 -6.550 0.520 4.321 1.00 0.00 C ATOM 96 C ALA A 7 -7.026 -0.914 4.120 1.00 0.00 C ATOM 97 O ALA A 7 -6.231 -1.816 3.860 1.00 0.00 O ATOM 98 CB ALA A 7 -7.084 1.079 5.631 1.00 0.00 C ATOM 0 H ALA A 7 -7.572 2.139 3.458 1.00 0.00 H new ATOM 0 HA ALA A 7 -5.461 0.518 4.364 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -6.765 0.442 6.456 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -6.697 2.087 5.781 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -8.173 1.109 5.597 1.00 0.00 H new ATOM 104 N THR A 8 -8.335 -1.109 4.228 1.00 0.00 N ATOM 105 CA THR A 8 -8.938 -2.424 4.045 1.00 0.00 C ATOM 106 C THR A 8 -10.186 -2.313 3.173 1.00 0.00 C ATOM 107 O THR A 8 -11.092 -3.144 3.254 1.00 0.00 O ATOM 108 CB THR A 8 -9.297 -3.041 5.399 1.00 0.00 C ATOM 109 OG1 THR A 8 -9.698 -2.041 6.316 1.00 0.00 O ATOM 110 CG2 THR A 8 -8.154 -3.810 6.027 1.00 0.00 C ATOM 0 H THR A 8 -9.003 -0.368 4.443 1.00 0.00 H new ATOM 0 HA THR A 8 -8.215 -3.071 3.548 1.00 0.00 H new ATOM 0 HB THR A 8 -10.112 -3.735 5.193 1.00 0.00 H new ATOM 0 HG1 THR A 8 -9.925 -2.456 7.174 1.00 0.00 H new ATOM 0 HG21 THR A 8 -8.475 -4.221 6.984 1.00 0.00 H new ATOM 0 HG22 THR A 8 -7.855 -4.622 5.365 1.00 0.00 H new ATOM 0 HG23 THR A 8 -7.308 -3.141 6.185 1.00 0.00 H new ATOM 223 N PRO A 17 -2.554 17.054 2.378 1.00 0.00 N ATOM 224 CA PRO A 17 -2.201 18.459 2.167 1.00 0.00 C ATOM 225 C PRO A 17 -2.064 18.821 0.686 1.00 0.00 C ATOM 226 O PRO A 17 -1.708 17.979 -0.138 1.00 0.00 O ATOM 227 CB PRO A 17 -0.850 18.611 2.890 1.00 0.00 C ATOM 228 CG PRO A 17 -0.529 17.269 3.477 1.00 0.00 C ATOM 229 CD PRO A 17 -1.813 16.492 3.510 1.00 0.00 C ATOM 0 HA PRO A 17 -2.976 19.126 2.545 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -0.072 18.927 2.196 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -0.910 19.371 3.669 1.00 0.00 H new ATOM 0 HG2 PRO A 17 0.220 16.753 2.876 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -0.115 17.375 4.480 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -1.643 15.422 3.392 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -2.346 16.628 4.451 1.00 0.00 H new ATOM 237 N PRO A 18 -2.356 20.087 0.331 1.00 0.00 N ATOM 238 CA PRO A 18 -2.275 20.564 -1.055 1.00 0.00 C ATOM 239 C PRO A 18 -0.879 20.416 -1.651 1.00 0.00 C ATOM 240 O PRO A 18 -0.693 19.732 -2.658 1.00 0.00 O ATOM 241 CB PRO A 18 -2.646 22.050 -0.956 1.00 0.00 C ATOM 242 CG PRO A 18 -2.494 22.404 0.484 1.00 0.00 C ATOM 243 CD PRO A 18 -2.795 21.149 1.251 1.00 0.00 C ATOM 0 HA PRO A 18 -2.929 19.986 -1.708 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -1.993 22.660 -1.581 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -3.667 22.223 -1.297 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -1.485 22.758 0.695 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -3.178 23.206 0.763 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -2.253 21.114 2.196 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -3.856 21.065 1.488 1.00 0.00 H new ATOM 251 N GLY A 19 0.092 21.079 -1.032 1.00 0.00 N ATOM 252 CA GLY A 19 1.461 21.030 -1.514 1.00 0.00 C ATOM 253 C GLY A 19 2.027 19.622 -1.559 1.00 0.00 C ATOM 254 O GLY A 19 1.330 18.673 -1.916 1.00 0.00 O ATOM 0 H GLY A 19 -0.046 21.653 -0.200 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.504 21.464 -2.513 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.089 21.647 -0.871 1.00 0.00 H new ATOM 258 N GLU A 20 3.299 19.492 -1.201 1.00 0.00 N ATOM 259 CA GLU A 20 3.973 18.199 -1.204 1.00 0.00 C ATOM 260 C GLU A 20 3.241 17.191 -0.318 1.00 0.00 C ATOM 261 O GLU A 20 2.084 17.396 0.044 1.00 0.00 O ATOM 262 CB GLU A 20 5.421 18.363 -0.734 1.00 0.00 C ATOM 263 CG GLU A 20 6.447 17.898 -1.754 1.00 0.00 C ATOM 264 CD GLU A 20 6.386 18.689 -3.046 1.00 0.00 C ATOM 265 OE1 GLU A 20 5.405 18.520 -3.801 1.00 0.00 O ATOM 266 OE2 GLU A 20 7.318 19.480 -3.302 1.00 0.00 O ATOM 0 H GLU A 20 3.887 20.271 -0.903 1.00 0.00 H new ATOM 0 HA GLU A 20 3.968 17.815 -2.224 1.00 0.00 H new ATOM 0 HB2 GLU A 20 5.602 19.412 -0.501 1.00 0.00 H new ATOM 0 HB3 GLU A 20 5.560 17.803 0.191 1.00 0.00 H new ATOM 0 HG2 GLU A 20 7.445 17.986 -1.325 1.00 0.00 H new ATOM 0 HG3 GLU A 20 6.285 16.842 -1.971 1.00 0.00 H new ATOM 273 N ASN A 21 3.927 16.101 0.024 1.00 0.00 N ATOM 274 CA ASN A 21 3.349 15.053 0.865 1.00 0.00 C ATOM 275 C ASN A 21 2.341 14.223 0.078 1.00 0.00 C ATOM 276 O ASN A 21 1.136 14.290 0.324 1.00 0.00 O ATOM 277 CB ASN A 21 2.680 15.657 2.104 1.00 0.00 C ATOM 278 CG ASN A 21 3.555 16.683 2.796 1.00 0.00 C ATOM 279 OD1 ASN A 21 3.753 17.789 2.292 1.00 0.00 O ATOM 280 ND2 ASN A 21 4.082 16.321 3.960 1.00 0.00 N ATOM 0 H ASN A 21 4.887 15.920 -0.270 1.00 0.00 H new ATOM 0 HA ASN A 21 4.159 14.400 1.191 1.00 0.00 H new ATOM 0 HB2 ASN A 21 1.739 16.124 1.813 1.00 0.00 H new ATOM 0 HB3 ASN A 21 2.436 14.860 2.806 1.00 0.00 H new ATOM 0 HD21 ASN A 21 4.678 16.970 4.474 1.00 0.00 H new ATOM 0 HD22 ASN A 21 3.891 15.394 4.340 1.00 0.00 H new ATOM 287 N LEU A 22 2.843 13.440 -0.871 1.00 0.00 N ATOM 288 CA LEU A 22 1.991 12.595 -1.698 1.00 0.00 C ATOM 289 C LEU A 22 1.733 11.250 -1.021 1.00 0.00 C ATOM 290 O LEU A 22 2.228 10.996 0.075 1.00 0.00 O ATOM 291 CB LEU A 22 2.633 12.390 -3.071 1.00 0.00 C ATOM 292 CG LEU A 22 2.333 13.488 -4.097 1.00 0.00 C ATOM 293 CD1 LEU A 22 0.911 13.352 -4.617 1.00 0.00 C ATOM 294 CD2 LEU A 22 2.549 14.866 -3.489 1.00 0.00 C ATOM 0 H LEU A 22 3.838 13.373 -1.086 1.00 0.00 H new ATOM 0 HA LEU A 22 1.031 13.094 -1.828 1.00 0.00 H new ATOM 0 HB2 LEU A 22 3.713 12.318 -2.943 1.00 0.00 H new ATOM 0 HB3 LEU A 22 2.296 11.435 -3.474 1.00 0.00 H new ATOM 0 HG LEU A 22 3.021 13.373 -4.934 1.00 0.00 H new ATOM 0 HD11 LEU A 22 0.713 14.139 -5.345 1.00 0.00 H new ATOM 0 HD12 LEU A 22 0.789 12.379 -5.093 1.00 0.00 H new ATOM 0 HD13 LEU A 22 0.210 13.441 -3.787 1.00 0.00 H new ATOM 0 HD21 LEU A 22 2.331 15.631 -4.234 1.00 0.00 H new ATOM 0 HD22 LEU A 22 1.887 14.994 -2.633 1.00 0.00 H new ATOM 0 HD23 LEU A 22 3.585 14.962 -3.164 1.00 0.00 H new ATOM 306 N CYS A 23 0.945 10.399 -1.673 1.00 0.00 N ATOM 307 CA CYS A 23 0.608 9.085 -1.124 1.00 0.00 C ATOM 308 C CYS A 23 1.858 8.275 -0.778 1.00 0.00 C ATOM 309 O CYS A 23 2.979 8.668 -1.099 1.00 0.00 O ATOM 310 CB CYS A 23 -0.265 8.304 -2.107 1.00 0.00 C ATOM 311 SG CYS A 23 -2.034 8.281 -1.664 1.00 0.00 S ATOM 0 H CYS A 23 0.527 10.594 -2.583 1.00 0.00 H new ATOM 0 HA CYS A 23 0.052 9.251 -0.201 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -0.155 8.738 -3.101 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.099 7.278 -2.165 1.00 0.00 H new ATOM 316 N TYR A 24 1.645 7.143 -0.111 1.00 0.00 N ATOM 317 CA TYR A 24 2.727 6.260 0.301 1.00 0.00 C ATOM 318 C TYR A 24 2.709 4.967 -0.512 1.00 0.00 C ATOM 319 O TYR A 24 2.080 4.895 -1.568 1.00 0.00 O ATOM 320 CB TYR A 24 2.576 5.937 1.792 1.00 0.00 C ATOM 321 CG TYR A 24 3.766 6.292 2.659 1.00 0.00 C ATOM 322 CD1 TYR A 24 4.843 7.021 2.170 1.00 0.00 C ATOM 323 CD2 TYR A 24 3.802 5.882 3.984 1.00 0.00 C ATOM 324 CE1 TYR A 24 5.922 7.329 2.978 1.00 0.00 C ATOM 325 CE2 TYR A 24 4.877 6.186 4.799 1.00 0.00 C ATOM 326 CZ TYR A 24 5.935 6.909 4.291 1.00 0.00 C ATOM 327 OH TYR A 24 7.006 7.212 5.098 1.00 0.00 O ATOM 0 H TYR A 24 0.717 6.815 0.158 1.00 0.00 H new ATOM 0 HA TYR A 24 3.678 6.762 0.126 1.00 0.00 H new ATOM 0 HB2 TYR A 24 1.701 6.463 2.173 1.00 0.00 H new ATOM 0 HB3 TYR A 24 2.377 4.870 1.897 1.00 0.00 H new ATOM 0 HD1 TYR A 24 4.837 7.352 1.142 1.00 0.00 H new ATOM 0 HD2 TYR A 24 2.975 5.315 4.386 1.00 0.00 H new ATOM 0 HE1 TYR A 24 6.751 7.896 2.582 1.00 0.00 H new ATOM 0 HE2 TYR A 24 4.888 5.859 5.828 1.00 0.00 H new ATOM 0 HH TYR A 24 6.856 6.843 5.993 1.00 0.00 H new ATOM 337 N ARG A 25 3.396 3.945 -0.009 1.00 0.00 N ATOM 338 CA ARG A 25 3.452 2.655 -0.686 1.00 0.00 C ATOM 339 C ARG A 25 3.997 1.572 0.245 1.00 0.00 C ATOM 340 O ARG A 25 5.104 1.069 0.050 1.00 0.00 O ATOM 341 CB ARG A 25 4.317 2.754 -1.948 1.00 0.00 C ATOM 342 CG ARG A 25 3.594 2.335 -3.218 1.00 0.00 C ATOM 343 CD ARG A 25 4.315 1.197 -3.924 1.00 0.00 C ATOM 344 NE ARG A 25 5.401 1.681 -4.774 1.00 0.00 N ATOM 345 CZ ARG A 25 5.217 2.206 -5.983 1.00 0.00 C ATOM 346 NH1 ARG A 25 3.994 2.325 -6.483 1.00 0.00 N ATOM 347 NH2 ARG A 25 6.260 2.615 -6.693 1.00 0.00 N ATOM 0 H ARG A 25 3.921 3.986 0.865 1.00 0.00 H new ATOM 0 HA ARG A 25 2.438 2.378 -0.974 1.00 0.00 H new ATOM 0 HB2 ARG A 25 4.664 3.781 -2.060 1.00 0.00 H new ATOM 0 HB3 ARG A 25 5.202 2.130 -1.821 1.00 0.00 H new ATOM 0 HG2 ARG A 25 2.578 2.026 -2.974 1.00 0.00 H new ATOM 0 HG3 ARG A 25 3.515 3.189 -3.891 1.00 0.00 H new ATOM 0 HD2 ARG A 25 4.716 0.506 -3.182 1.00 0.00 H new ATOM 0 HD3 ARG A 25 3.603 0.637 -4.530 1.00 0.00 H new ATOM 0 HE ARG A 25 6.355 1.612 -4.420 1.00 0.00 H new ATOM 0 HH11 ARG A 25 3.189 2.013 -5.940 1.00 0.00 H new ATOM 0 HH12 ARG A 25 3.859 2.728 -7.410 1.00 0.00 H new ATOM 0 HH21 ARG A 25 7.202 2.527 -6.312 1.00 0.00 H new ATOM 0 HH22 ARG A 25 6.120 3.017 -7.620 1.00 0.00 H new ATOM 361 N LYS A 26 3.212 1.217 1.255 1.00 0.00 N ATOM 362 CA LYS A 26 3.613 0.195 2.216 1.00 0.00 C ATOM 363 C LYS A 26 3.053 -1.162 1.826 1.00 0.00 C ATOM 364 O LYS A 26 2.266 -1.749 2.562 1.00 0.00 O ATOM 365 CB LYS A 26 3.110 0.558 3.607 1.00 0.00 C ATOM 366 CG LYS A 26 3.440 -0.471 4.679 1.00 0.00 C ATOM 367 CD LYS A 26 4.901 -0.891 4.642 1.00 0.00 C ATOM 368 CE LYS A 26 5.136 -2.153 5.459 1.00 0.00 C ATOM 369 NZ LYS A 26 4.426 -2.108 6.768 1.00 0.00 N ATOM 0 H LYS A 26 2.292 1.622 1.431 1.00 0.00 H new ATOM 0 HA LYS A 26 4.702 0.144 2.218 1.00 0.00 H new ATOM 0 HB2 LYS A 26 3.538 1.518 3.897 1.00 0.00 H new ATOM 0 HB3 LYS A 26 2.029 0.690 3.567 1.00 0.00 H new ATOM 0 HG2 LYS A 26 3.207 -0.058 5.661 1.00 0.00 H new ATOM 0 HG3 LYS A 26 2.808 -1.349 4.544 1.00 0.00 H new ATOM 0 HD2 LYS A 26 5.206 -1.062 3.610 1.00 0.00 H new ATOM 0 HD3 LYS A 26 5.523 -0.084 5.029 1.00 0.00 H new ATOM 0 HE2 LYS A 26 4.798 -3.020 4.892 1.00 0.00 H new ATOM 0 HE3 LYS A 26 6.205 -2.281 5.630 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 4.826 -2.826 7.405 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 4.540 -1.166 7.193 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 3.415 -2.301 6.621 1.00 0.00 H new ATOM 383 N MET A 27 3.457 -1.658 0.675 1.00 0.00 N ATOM 384 CA MET A 27 2.979 -2.950 0.208 1.00 0.00 C ATOM 385 C MET A 27 3.996 -4.044 0.552 1.00 0.00 C ATOM 386 O MET A 27 4.910 -4.309 -0.228 1.00 0.00 O ATOM 387 CB MET A 27 2.753 -2.905 -1.306 1.00 0.00 C ATOM 388 CG MET A 27 1.937 -4.070 -1.842 1.00 0.00 C ATOM 389 SD MET A 27 1.321 -3.773 -3.510 1.00 0.00 S ATOM 390 CE MET A 27 1.723 -5.329 -4.301 1.00 0.00 C ATOM 0 H MET A 27 4.111 -1.192 0.046 1.00 0.00 H new ATOM 0 HA MET A 27 2.035 -3.178 0.703 1.00 0.00 H new ATOM 0 HB2 MET A 27 2.248 -1.973 -1.561 1.00 0.00 H new ATOM 0 HB3 MET A 27 3.721 -2.891 -1.808 1.00 0.00 H new ATOM 0 HG2 MET A 27 2.551 -4.971 -1.840 1.00 0.00 H new ATOM 0 HG3 MET A 27 1.095 -4.257 -1.175 1.00 0.00 H new ATOM 0 HE1 MET A 27 1.468 -5.276 -5.359 1.00 0.00 H new ATOM 0 HE2 MET A 27 2.790 -5.526 -4.194 1.00 0.00 H new ATOM 0 HE3 MET A 27 1.156 -6.133 -3.831 1.00 0.00 H new ATOM 400 N TRP A 28 3.847 -4.660 1.726 1.00 0.00 N ATOM 401 CA TRP A 28 4.769 -5.711 2.184 1.00 0.00 C ATOM 402 C TRP A 28 5.193 -6.657 1.052 1.00 0.00 C ATOM 403 O TRP A 28 6.232 -6.449 0.427 1.00 0.00 O ATOM 404 CB TRP A 28 4.148 -6.502 3.339 1.00 0.00 C ATOM 405 CG TRP A 28 5.160 -7.254 4.150 1.00 0.00 C ATOM 406 CD1 TRP A 28 5.131 -8.579 4.478 1.00 0.00 C ATOM 407 CD2 TRP A 28 6.352 -6.720 4.737 1.00 0.00 C ATOM 408 NE1 TRP A 28 6.232 -8.902 5.234 1.00 0.00 N ATOM 409 CE2 TRP A 28 6.997 -7.778 5.406 1.00 0.00 C ATOM 410 CE3 TRP A 28 6.937 -5.451 4.761 1.00 0.00 C ATOM 411 CZ2 TRP A 28 8.198 -7.602 6.092 1.00 0.00 C ATOM 412 CZ3 TRP A 28 8.128 -5.279 5.440 1.00 0.00 C ATOM 413 CH2 TRP A 28 8.748 -6.350 6.098 1.00 0.00 C ATOM 0 H TRP A 28 3.095 -4.451 2.382 1.00 0.00 H new ATOM 0 HA TRP A 28 5.672 -5.211 2.536 1.00 0.00 H new ATOM 0 HB2 TRP A 28 3.606 -5.816 3.991 1.00 0.00 H new ATOM 0 HB3 TRP A 28 3.418 -7.205 2.938 1.00 0.00 H new ATOM 0 HD1 TRP A 28 4.356 -9.272 4.186 1.00 0.00 H new ATOM 0 HE1 TRP A 28 6.445 -9.827 5.606 1.00 0.00 H new ATOM 0 HE3 TRP A 28 6.466 -4.619 4.258 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 8.677 -8.425 6.601 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 8.589 -4.303 5.464 1.00 0.00 H new ATOM 0 HH2 TRP A 28 9.679 -6.183 6.620 1.00 0.00 H new ATOM 424 N CYS A 29 4.397 -7.700 0.798 1.00 0.00 N ATOM 425 CA CYS A 29 4.712 -8.668 -0.252 1.00 0.00 C ATOM 426 C CYS A 29 5.877 -9.558 0.173 1.00 0.00 C ATOM 427 O CYS A 29 6.704 -9.161 0.993 1.00 0.00 O ATOM 428 CB CYS A 29 5.049 -7.953 -1.564 1.00 0.00 C ATOM 429 SG CYS A 29 5.012 -9.032 -3.031 1.00 0.00 S ATOM 0 H CYS A 29 3.533 -7.894 1.304 1.00 0.00 H new ATOM 0 HA CYS A 29 3.833 -9.293 -0.412 1.00 0.00 H new ATOM 0 HB2 CYS A 29 4.344 -7.135 -1.711 1.00 0.00 H new ATOM 0 HB3 CYS A 29 6.040 -7.508 -1.478 1.00 0.00 H new ATOM 434 N ASP A 30 5.933 -10.765 -0.383 1.00 0.00 N ATOM 435 CA ASP A 30 6.995 -11.708 -0.049 1.00 0.00 C ATOM 436 C ASP A 30 7.788 -12.114 -1.288 1.00 0.00 C ATOM 437 O ASP A 30 7.276 -12.807 -2.166 1.00 0.00 O ATOM 438 CB ASP A 30 6.405 -12.948 0.626 1.00 0.00 C ATOM 439 CG ASP A 30 7.145 -13.319 1.896 1.00 0.00 C ATOM 440 OD1 ASP A 30 8.360 -13.599 1.816 1.00 0.00 O ATOM 441 OD2 ASP A 30 6.511 -13.330 2.972 1.00 0.00 O ATOM 0 H ASP A 30 5.258 -11.112 -1.064 1.00 0.00 H new ATOM 0 HA ASP A 30 7.678 -11.213 0.641 1.00 0.00 H new ATOM 0 HB2 ASP A 30 5.356 -12.767 0.859 1.00 0.00 H new ATOM 0 HB3 ASP A 30 6.437 -13.787 -0.069 1.00 0.00 H new ATOM 446 N ALA A 31 9.044 -11.681 -1.342 1.00 0.00 N ATOM 447 CA ALA A 31 9.923 -11.997 -2.463 1.00 0.00 C ATOM 448 C ALA A 31 9.324 -11.530 -3.788 1.00 0.00 C ATOM 449 O ALA A 31 9.613 -10.428 -4.253 1.00 0.00 O ATOM 450 CB ALA A 31 10.213 -13.491 -2.502 1.00 0.00 C ATOM 0 H ALA A 31 9.478 -11.107 -0.619 1.00 0.00 H new ATOM 0 HA ALA A 31 10.861 -11.461 -2.317 1.00 0.00 H new ATOM 0 HB1 ALA A 31 10.870 -13.712 -3.343 1.00 0.00 H new ATOM 0 HB2 ALA A 31 10.699 -13.792 -1.574 1.00 0.00 H new ATOM 0 HB3 ALA A 31 9.279 -14.040 -2.617 1.00 0.00 H new ATOM 456 N PHE A 32 8.492 -12.373 -4.393 1.00 0.00 N ATOM 457 CA PHE A 32 7.861 -12.040 -5.664 1.00 0.00 C ATOM 458 C PHE A 32 6.377 -11.755 -5.473 1.00 0.00 C ATOM 459 O PHE A 32 5.664 -12.523 -4.828 1.00 0.00 O ATOM 460 CB PHE A 32 8.053 -13.177 -6.671 1.00 0.00 C ATOM 461 CG PHE A 32 7.887 -14.548 -6.076 1.00 0.00 C ATOM 462 CD1 PHE A 32 8.956 -15.187 -5.469 1.00 0.00 C ATOM 463 CD2 PHE A 32 6.664 -15.197 -6.129 1.00 0.00 C ATOM 464 CE1 PHE A 32 8.808 -16.449 -4.925 1.00 0.00 C ATOM 465 CE2 PHE A 32 6.510 -16.458 -5.586 1.00 0.00 C ATOM 466 CZ PHE A 32 7.583 -17.085 -4.983 1.00 0.00 C ATOM 0 H PHE A 32 8.240 -13.290 -4.024 1.00 0.00 H new ATOM 0 HA PHE A 32 8.338 -11.141 -6.054 1.00 0.00 H new ATOM 0 HB2 PHE A 32 7.337 -13.055 -7.484 1.00 0.00 H new ATOM 0 HB3 PHE A 32 9.048 -13.099 -7.108 1.00 0.00 H new ATOM 0 HD1 PHE A 32 9.915 -14.694 -5.420 1.00 0.00 H new ATOM 0 HD2 PHE A 32 5.822 -14.712 -6.600 1.00 0.00 H new ATOM 0 HE1 PHE A 32 9.649 -16.937 -4.455 1.00 0.00 H new ATOM 0 HE2 PHE A 32 5.551 -16.953 -5.633 1.00 0.00 H new ATOM 0 HZ PHE A 32 7.464 -18.071 -4.558 1.00 0.00 H new ATOM 476 N CYS A 33 5.918 -10.643 -6.036 1.00 0.00 N ATOM 477 CA CYS A 33 4.518 -10.254 -5.928 1.00 0.00 C ATOM 478 C CYS A 33 3.686 -10.904 -7.029 1.00 0.00 C ATOM 479 O CYS A 33 4.141 -11.838 -7.690 1.00 0.00 O ATOM 480 CB CYS A 33 4.390 -8.729 -5.986 1.00 0.00 C ATOM 481 SG CYS A 33 3.949 -7.963 -4.392 1.00 0.00 S ATOM 0 H CYS A 33 6.496 -9.995 -6.572 1.00 0.00 H new ATOM 0 HA CYS A 33 4.136 -10.602 -4.968 1.00 0.00 H new ATOM 0 HB2 CYS A 33 5.334 -8.308 -6.331 1.00 0.00 H new ATOM 0 HB3 CYS A 33 3.634 -8.466 -6.726 1.00 0.00 H new ATOM 486 N SER A 34 2.462 -10.414 -7.214 1.00 0.00 N ATOM 487 CA SER A 34 1.561 -10.954 -8.229 1.00 0.00 C ATOM 488 C SER A 34 0.966 -12.278 -7.760 1.00 0.00 C ATOM 489 O SER A 34 1.609 -13.324 -7.846 1.00 0.00 O ATOM 490 CB SER A 34 2.295 -11.148 -9.560 1.00 0.00 C ATOM 491 OG SER A 34 1.588 -10.539 -10.627 1.00 0.00 O ATOM 0 H SER A 34 2.071 -9.643 -6.673 1.00 0.00 H new ATOM 0 HA SER A 34 0.753 -10.239 -8.382 1.00 0.00 H new ATOM 0 HB2 SER A 34 3.296 -10.721 -9.492 1.00 0.00 H new ATOM 0 HB3 SER A 34 2.415 -12.213 -9.760 1.00 0.00 H new ATOM 0 HG SER A 34 2.078 -10.676 -11.464 1.00 0.00 H new ATOM 497 N SER A 35 -0.262 -12.221 -7.255 1.00 0.00 N ATOM 498 CA SER A 35 -0.942 -13.411 -6.761 1.00 0.00 C ATOM 499 C SER A 35 -0.160 -14.035 -5.609 1.00 0.00 C ATOM 500 O SER A 35 -0.165 -15.252 -5.430 1.00 0.00 O ATOM 501 CB SER A 35 -1.123 -14.429 -7.890 1.00 0.00 C ATOM 502 OG SER A 35 -0.001 -15.289 -7.994 1.00 0.00 O ATOM 0 H SER A 35 -0.806 -11.362 -7.177 1.00 0.00 H new ATOM 0 HA SER A 35 -1.925 -13.117 -6.394 1.00 0.00 H new ATOM 0 HB2 SER A 35 -2.021 -15.020 -7.709 1.00 0.00 H new ATOM 0 HB3 SER A 35 -1.271 -13.905 -8.834 1.00 0.00 H new ATOM 0 HG SER A 35 0.773 -14.779 -8.312 1.00 0.00 H new ATOM 508 N ARG A 36 0.515 -13.190 -4.833 1.00 0.00 N ATOM 509 CA ARG A 36 1.305 -13.657 -3.701 1.00 0.00 C ATOM 510 C ARG A 36 0.513 -13.562 -2.397 1.00 0.00 C ATOM 511 O ARG A 36 -0.095 -14.542 -1.964 1.00 0.00 O ATOM 512 CB ARG A 36 2.607 -12.857 -3.594 1.00 0.00 C ATOM 513 CG ARG A 36 3.484 -13.271 -2.422 1.00 0.00 C ATOM 514 CD ARG A 36 4.410 -14.416 -2.799 1.00 0.00 C ATOM 515 NE ARG A 36 4.710 -15.278 -1.657 1.00 0.00 N ATOM 516 CZ ARG A 36 3.910 -16.255 -1.234 1.00 0.00 C ATOM 517 NH1 ARG A 36 2.762 -16.499 -1.852 1.00 0.00 N ATOM 518 NH2 ARG A 36 4.261 -16.991 -0.188 1.00 0.00 N ATOM 0 H ARG A 36 0.529 -12.179 -4.969 1.00 0.00 H new ATOM 0 HA ARG A 36 1.549 -14.706 -3.870 1.00 0.00 H new ATOM 0 HB2 ARG A 36 3.172 -12.974 -4.519 1.00 0.00 H new ATOM 0 HB3 ARG A 36 2.366 -11.798 -3.500 1.00 0.00 H new ATOM 0 HG2 ARG A 36 4.075 -12.418 -2.089 1.00 0.00 H new ATOM 0 HG3 ARG A 36 2.855 -13.570 -1.583 1.00 0.00 H new ATOM 0 HD2 ARG A 36 3.950 -15.009 -3.589 1.00 0.00 H new ATOM 0 HD3 ARG A 36 5.339 -14.013 -3.203 1.00 0.00 H new ATOM 0 HE ARG A 36 5.584 -15.122 -1.154 1.00 0.00 H new ATOM 0 HH11 ARG A 36 2.487 -15.937 -2.657 1.00 0.00 H new ATOM 0 HH12 ARG A 36 2.155 -17.249 -1.522 1.00 0.00 H new ATOM 0 HH21 ARG A 36 5.143 -16.808 0.291 1.00 0.00 H new ATOM 0 HH22 ARG A 36 3.649 -17.740 0.137 1.00 0.00 H new ATOM 532 N GLY A 37 0.527 -12.387 -1.765 1.00 0.00 N ATOM 533 CA GLY A 37 -0.191 -12.217 -0.515 1.00 0.00 C ATOM 534 C GLY A 37 -1.207 -11.088 -0.547 1.00 0.00 C ATOM 535 O GLY A 37 -2.060 -10.997 0.335 1.00 0.00 O ATOM 0 H GLY A 37 1.020 -11.557 -2.096 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -0.702 -13.148 -0.270 1.00 0.00 H new ATOM 0 HA3 GLY A 37 0.526 -12.027 0.284 1.00 0.00 H new ATOM 539 N LYS A 38 -1.120 -10.220 -1.552 1.00 0.00 N ATOM 540 CA LYS A 38 -2.047 -9.099 -1.661 1.00 0.00 C ATOM 541 C LYS A 38 -1.955 -8.211 -0.427 1.00 0.00 C ATOM 542 O LYS A 38 -2.939 -8.009 0.285 1.00 0.00 O ATOM 543 CB LYS A 38 -3.478 -9.607 -1.838 1.00 0.00 C ATOM 544 CG LYS A 38 -3.657 -10.526 -3.035 1.00 0.00 C ATOM 545 CD LYS A 38 -3.322 -11.968 -2.687 1.00 0.00 C ATOM 546 CE LYS A 38 -4.377 -12.928 -3.215 1.00 0.00 C ATOM 547 NZ LYS A 38 -4.630 -14.051 -2.272 1.00 0.00 N ATOM 0 H LYS A 38 -0.424 -10.271 -2.296 1.00 0.00 H new ATOM 0 HA LYS A 38 -1.774 -8.510 -2.536 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -3.780 -10.138 -0.935 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -4.147 -8.753 -1.944 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -4.686 -10.466 -3.390 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -3.018 -10.190 -3.852 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -2.350 -12.228 -3.106 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -3.242 -12.073 -1.605 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -5.306 -12.385 -3.390 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -4.055 -13.328 -4.177 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -5.355 -14.682 -2.670 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -3.750 -14.585 -2.124 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -4.962 -13.672 -1.362 1.00 0.00 H new ATOM 627 N GLY A 43 -0.394 5.488 2.323 1.00 0.00 N ATOM 628 CA GLY A 43 -0.470 6.132 3.625 1.00 0.00 C ATOM 629 C GLY A 43 0.075 7.556 3.634 1.00 0.00 C ATOM 630 O GLY A 43 0.310 8.119 4.703 1.00 0.00 O ATOM 0 HA2 GLY A 43 -1.509 6.147 3.953 1.00 0.00 H new ATOM 0 HA3 GLY A 43 0.084 5.535 4.349 1.00 0.00 H new ATOM 634 N CYS A 44 0.276 8.143 2.454 1.00 0.00 N ATOM 635 CA CYS A 44 0.795 9.504 2.355 1.00 0.00 C ATOM 636 C CYS A 44 2.183 9.613 2.981 1.00 0.00 C ATOM 637 O CYS A 44 2.520 8.874 3.906 1.00 0.00 O ATOM 638 CB CYS A 44 -0.167 10.492 3.017 1.00 0.00 C ATOM 639 SG CYS A 44 -1.314 11.294 1.848 1.00 0.00 S ATOM 0 H CYS A 44 0.087 7.697 1.556 1.00 0.00 H new ATOM 0 HA CYS A 44 0.882 9.754 1.298 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -0.745 9.968 3.778 1.00 0.00 H new ATOM 0 HB3 CYS A 44 0.411 11.261 3.530 1.00 0.00 H new ATOM 0 HG CYS A 44 -1.430 10.560 0.781 1.00 0.00 H new ATOM 644 N ALA A 45 2.985 10.535 2.456 1.00 0.00 N ATOM 645 CA ALA A 45 4.342 10.740 2.948 1.00 0.00 C ATOM 646 C ALA A 45 4.656 12.221 3.118 1.00 0.00 C ATOM 647 O ALA A 45 3.766 13.070 3.061 1.00 0.00 O ATOM 648 CB ALA A 45 5.342 10.112 1.992 1.00 0.00 C ATOM 0 H ALA A 45 2.717 11.152 1.689 1.00 0.00 H new ATOM 0 HA ALA A 45 4.418 10.262 3.925 1.00 0.00 H new ATOM 0 HB1 ALA A 45 6.353 10.270 2.367 1.00 0.00 H new ATOM 0 HB2 ALA A 45 5.147 9.042 1.913 1.00 0.00 H new ATOM 0 HB3 ALA A 45 5.244 10.572 1.009 1.00 0.00 H new ATOM 654 N ALA A 46 5.936 12.520 3.316 1.00 0.00 N ATOM 655 CA ALA A 46 6.388 13.894 3.485 1.00 0.00 C ATOM 656 C ALA A 46 7.294 14.315 2.331 1.00 0.00 C ATOM 657 O ALA A 46 7.367 15.494 1.984 1.00 0.00 O ATOM 658 CB ALA A 46 7.114 14.050 4.812 1.00 0.00 C ATOM 0 H ALA A 46 6.681 11.825 3.363 1.00 0.00 H new ATOM 0 HA ALA A 46 5.513 14.544 3.484 1.00 0.00 H new ATOM 0 HB1 ALA A 46 7.447 15.082 4.926 1.00 0.00 H new ATOM 0 HB2 ALA A 46 6.439 13.794 5.628 1.00 0.00 H new ATOM 0 HB3 ALA A 46 7.978 13.386 4.834 1.00 0.00 H new ATOM 664 N THR A 47 7.985 13.343 1.739 1.00 0.00 N ATOM 665 CA THR A 47 8.886 13.609 0.625 1.00 0.00 C ATOM 666 C THR A 47 9.117 12.331 -0.196 1.00 0.00 C ATOM 667 O THR A 47 8.165 11.757 -0.726 1.00 0.00 O ATOM 668 CB THR A 47 10.205 14.191 1.148 1.00 0.00 C ATOM 669 OG1 THR A 47 11.183 14.230 0.124 1.00 0.00 O ATOM 670 CG2 THR A 47 10.782 13.414 2.311 1.00 0.00 C ATOM 0 H THR A 47 7.936 12.362 2.015 1.00 0.00 H new ATOM 0 HA THR A 47 8.431 14.345 -0.038 1.00 0.00 H new ATOM 0 HB THR A 47 9.959 15.196 1.491 1.00 0.00 H new ATOM 0 HG1 THR A 47 12.015 14.606 0.480 1.00 0.00 H new ATOM 0 HG21 THR A 47 11.714 13.879 2.632 1.00 0.00 H new ATOM 0 HG22 THR A 47 10.072 13.416 3.138 1.00 0.00 H new ATOM 0 HG23 THR A 47 10.976 12.387 2.002 1.00 0.00 H new ATOM 678 N CYS A 48 10.371 11.884 -0.308 1.00 0.00 N ATOM 679 CA CYS A 48 10.686 10.680 -1.069 1.00 0.00 C ATOM 680 C CYS A 48 12.175 10.361 -1.000 1.00 0.00 C ATOM 681 O CYS A 48 12.873 10.386 -2.014 1.00 0.00 O ATOM 682 CB CYS A 48 10.249 10.837 -2.527 1.00 0.00 C ATOM 683 SG CYS A 48 9.819 9.265 -3.342 1.00 0.00 S ATOM 0 H CYS A 48 11.179 12.338 0.118 1.00 0.00 H new ATOM 0 HA CYS A 48 10.137 9.850 -0.623 1.00 0.00 H new ATOM 0 HB2 CYS A 48 9.388 11.504 -2.568 1.00 0.00 H new ATOM 0 HB3 CYS A 48 11.051 11.318 -3.087 1.00 0.00 H new ATOM 688 N PRO A 49 12.680 10.031 0.203 1.00 0.00 N ATOM 689 CA PRO A 49 14.086 9.679 0.397 1.00 0.00 C ATOM 690 C PRO A 49 14.370 8.243 -0.039 1.00 0.00 C ATOM 691 O PRO A 49 15.409 7.672 0.289 1.00 0.00 O ATOM 692 CB PRO A 49 14.271 9.828 1.905 1.00 0.00 C ATOM 693 CG PRO A 49 12.935 9.500 2.478 1.00 0.00 C ATOM 694 CD PRO A 49 11.913 9.951 1.462 1.00 0.00 C ATOM 0 HA PRO A 49 14.761 10.300 -0.191 1.00 0.00 H new ATOM 0 HB2 PRO A 49 15.040 9.153 2.279 1.00 0.00 H new ATOM 0 HB3 PRO A 49 14.579 10.840 2.169 1.00 0.00 H new ATOM 0 HG2 PRO A 49 12.846 8.431 2.670 1.00 0.00 H new ATOM 0 HG3 PRO A 49 12.786 10.008 3.431 1.00 0.00 H new ATOM 0 HD2 PRO A 49 11.088 9.243 1.383 1.00 0.00 H new ATOM 0 HD3 PRO A 49 11.481 10.916 1.730 1.00 0.00 H new ATOM 702 N SER A 50 13.421 7.667 -0.775 1.00 0.00 N ATOM 703 CA SER A 50 13.528 6.303 -1.265 1.00 0.00 C ATOM 704 C SER A 50 14.735 6.134 -2.184 1.00 0.00 C ATOM 705 O SER A 50 14.987 6.966 -3.055 1.00 0.00 O ATOM 706 CB SER A 50 12.244 5.939 -2.008 1.00 0.00 C ATOM 707 OG SER A 50 12.353 4.672 -2.634 1.00 0.00 O ATOM 0 H SER A 50 12.557 8.137 -1.046 1.00 0.00 H new ATOM 0 HA SER A 50 13.668 5.636 -0.415 1.00 0.00 H new ATOM 0 HB2 SER A 50 11.407 5.931 -1.310 1.00 0.00 H new ATOM 0 HB3 SER A 50 12.027 6.700 -2.758 1.00 0.00 H new ATOM 0 HG SER A 50 11.680 4.598 -3.342 1.00 0.00 H new ATOM 713 N LYS A 51 15.471 5.043 -1.983 1.00 0.00 N ATOM 714 CA LYS A 51 16.654 4.745 -2.791 1.00 0.00 C ATOM 715 C LYS A 51 17.422 3.561 -2.207 1.00 0.00 C ATOM 716 O LYS A 51 18.648 3.593 -2.108 1.00 0.00 O ATOM 717 CB LYS A 51 17.575 5.966 -2.878 1.00 0.00 C ATOM 718 CG LYS A 51 17.836 6.630 -1.537 1.00 0.00 C ATOM 719 CD LYS A 51 18.448 8.011 -1.709 1.00 0.00 C ATOM 720 CE LYS A 51 17.847 9.014 -0.737 1.00 0.00 C ATOM 721 NZ LYS A 51 18.377 10.389 -0.957 1.00 0.00 N ATOM 0 H LYS A 51 15.269 4.348 -1.265 1.00 0.00 H new ATOM 0 HA LYS A 51 16.316 4.487 -3.795 1.00 0.00 H new ATOM 0 HB2 LYS A 51 18.526 5.662 -3.314 1.00 0.00 H new ATOM 0 HB3 LYS A 51 17.132 6.696 -3.555 1.00 0.00 H new ATOM 0 HG2 LYS A 51 16.901 6.712 -0.982 1.00 0.00 H new ATOM 0 HG3 LYS A 51 18.505 6.006 -0.945 1.00 0.00 H new ATOM 0 HD2 LYS A 51 19.525 7.954 -1.554 1.00 0.00 H new ATOM 0 HD3 LYS A 51 18.291 8.355 -2.731 1.00 0.00 H new ATOM 0 HE2 LYS A 51 16.763 9.021 -0.847 1.00 0.00 H new ATOM 0 HE3 LYS A 51 18.061 8.702 0.285 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 17.942 11.042 -0.274 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 19.409 10.388 -0.827 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 18.150 10.698 -1.924 1.00 0.00 H new ATOM 735 N LYS A 52 16.692 2.520 -1.819 1.00 0.00 N ATOM 736 CA LYS A 52 17.308 1.328 -1.242 1.00 0.00 C ATOM 737 C LYS A 52 16.487 0.081 -1.564 1.00 0.00 C ATOM 738 O LYS A 52 15.338 0.179 -1.996 1.00 0.00 O ATOM 739 CB LYS A 52 17.464 1.479 0.278 1.00 0.00 C ATOM 740 CG LYS A 52 16.604 2.581 0.883 1.00 0.00 C ATOM 741 CD LYS A 52 16.376 2.362 2.372 1.00 0.00 C ATOM 742 CE LYS A 52 17.091 3.413 3.208 1.00 0.00 C ATOM 743 NZ LYS A 52 18.424 2.941 3.673 1.00 0.00 N ATOM 0 H LYS A 52 15.676 2.477 -1.893 1.00 0.00 H new ATOM 0 HA LYS A 52 18.297 1.215 -1.685 1.00 0.00 H new ATOM 0 HB2 LYS A 52 17.211 0.532 0.755 1.00 0.00 H new ATOM 0 HB3 LYS A 52 18.510 1.682 0.507 1.00 0.00 H new ATOM 0 HG2 LYS A 52 17.086 3.546 0.726 1.00 0.00 H new ATOM 0 HG3 LYS A 52 15.644 2.617 0.369 1.00 0.00 H new ATOM 0 HD2 LYS A 52 15.307 2.392 2.585 1.00 0.00 H new ATOM 0 HD3 LYS A 52 16.730 1.370 2.653 1.00 0.00 H new ATOM 0 HE2 LYS A 52 17.213 4.323 2.620 1.00 0.00 H new ATOM 0 HE3 LYS A 52 16.476 3.671 4.070 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 18.878 3.686 4.239 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 18.306 2.087 4.255 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 19.020 2.719 2.850 1.00 0.00 H new ATOM 757 N PRO A 53 17.070 -1.115 -1.361 1.00 0.00 N ATOM 758 CA PRO A 53 16.386 -2.384 -1.636 1.00 0.00 C ATOM 759 C PRO A 53 15.114 -2.547 -0.812 1.00 0.00 C ATOM 760 O PRO A 53 14.009 -2.533 -1.352 1.00 0.00 O ATOM 761 CB PRO A 53 17.418 -3.450 -1.249 1.00 0.00 C ATOM 762 CG PRO A 53 18.730 -2.742 -1.247 1.00 0.00 C ATOM 763 CD PRO A 53 18.435 -1.324 -0.853 1.00 0.00 C ATOM 0 HA PRO A 53 16.063 -2.450 -2.675 1.00 0.00 H new ATOM 0 HB2 PRO A 53 17.198 -3.874 -0.269 1.00 0.00 H new ATOM 0 HB3 PRO A 53 17.417 -4.276 -1.961 1.00 0.00 H new ATOM 0 HG2 PRO A 53 19.423 -3.206 -0.545 1.00 0.00 H new ATOM 0 HG3 PRO A 53 19.198 -2.784 -2.231 1.00 0.00 H new ATOM 0 HD2 PRO A 53 18.489 -1.186 0.227 1.00 0.00 H new ATOM 0 HD3 PRO A 53 19.143 -0.626 -1.300 1.00 0.00 H new ATOM 771 N TYR A 54 15.274 -2.702 0.500 1.00 0.00 N ATOM 772 CA TYR A 54 14.123 -2.867 1.396 1.00 0.00 C ATOM 773 C TYR A 54 13.329 -1.569 1.491 1.00 0.00 C ATOM 774 O TYR A 54 13.703 -0.654 2.223 1.00 0.00 O ATOM 775 CB TYR A 54 14.592 -3.304 2.787 1.00 0.00 C ATOM 776 CG TYR A 54 16.091 -3.337 2.890 1.00 0.00 C ATOM 777 CD1 TYR A 54 16.799 -4.471 2.534 1.00 0.00 C ATOM 778 CD2 TYR A 54 16.795 -2.213 3.283 1.00 0.00 C ATOM 779 CE1 TYR A 54 18.174 -4.490 2.573 1.00 0.00 C ATOM 780 CE2 TYR A 54 18.171 -2.220 3.332 1.00 0.00 C ATOM 781 CZ TYR A 54 18.861 -3.361 2.974 1.00 0.00 C ATOM 782 OH TYR A 54 20.236 -3.374 3.016 1.00 0.00 O ATOM 0 H TYR A 54 16.180 -2.717 0.968 1.00 0.00 H new ATOM 0 HA TYR A 54 13.474 -3.640 0.985 1.00 0.00 H new ATOM 0 HB2 TYR A 54 14.192 -2.621 3.536 1.00 0.00 H new ATOM 0 HB3 TYR A 54 14.191 -4.293 3.011 1.00 0.00 H new ATOM 0 HD1 TYR A 54 16.264 -5.355 2.221 1.00 0.00 H new ATOM 0 HD2 TYR A 54 16.257 -1.317 3.555 1.00 0.00 H new ATOM 0 HE1 TYR A 54 18.713 -5.383 2.292 1.00 0.00 H new ATOM 0 HE2 TYR A 54 18.708 -1.338 3.649 1.00 0.00 H new ATOM 0 HH TYR A 54 20.562 -2.501 3.318 1.00 0.00 H new ATOM 838 N THR A 58 8.041 3.811 0.740 1.00 0.00 N ATOM 839 CA THR A 58 8.450 4.941 -0.103 1.00 0.00 C ATOM 840 C THR A 58 7.268 5.818 -0.521 1.00 0.00 C ATOM 841 O THR A 58 6.118 5.381 -0.516 1.00 0.00 O ATOM 842 CB THR A 58 9.173 4.431 -1.350 1.00 0.00 C ATOM 843 OG1 THR A 58 8.302 3.656 -2.155 1.00 0.00 O ATOM 844 CG2 THR A 58 10.385 3.582 -1.034 1.00 0.00 C ATOM 0 HA THR A 58 9.122 5.557 0.495 1.00 0.00 H new ATOM 0 HB THR A 58 9.504 5.326 -1.877 1.00 0.00 H new ATOM 0 HG1 THR A 58 7.611 3.249 -1.592 1.00 0.00 H new ATOM 0 HG21 THR A 58 10.851 3.253 -1.963 1.00 0.00 H new ATOM 0 HG22 THR A 58 11.100 4.169 -0.457 1.00 0.00 H new ATOM 0 HG23 THR A 58 10.078 2.712 -0.454 1.00 0.00 H new ATOM 852 N CYS A 59 7.572 7.065 -0.875 1.00 0.00 N ATOM 853 CA CYS A 59 6.556 8.029 -1.289 1.00 0.00 C ATOM 854 C CYS A 59 5.657 7.472 -2.393 1.00 0.00 C ATOM 855 O CYS A 59 5.750 6.300 -2.759 1.00 0.00 O ATOM 856 CB CYS A 59 7.224 9.332 -1.751 1.00 0.00 C ATOM 857 SG CYS A 59 7.795 9.326 -3.487 1.00 0.00 S ATOM 0 H CYS A 59 8.523 7.433 -0.883 1.00 0.00 H new ATOM 0 HA CYS A 59 5.923 8.234 -0.426 1.00 0.00 H new ATOM 0 HB2 CYS A 59 6.519 10.152 -1.618 1.00 0.00 H new ATOM 0 HB3 CYS A 59 8.077 9.536 -1.103 1.00 0.00 H new ATOM 862 N CYS A 60 4.786 8.332 -2.918 1.00 0.00 N ATOM 863 CA CYS A 60 3.862 7.947 -3.980 1.00 0.00 C ATOM 864 C CYS A 60 3.280 9.186 -4.663 1.00 0.00 C ATOM 865 O CYS A 60 2.100 9.495 -4.506 1.00 0.00 O ATOM 866 CB CYS A 60 2.733 7.084 -3.410 1.00 0.00 C ATOM 867 SG CYS A 60 2.164 5.763 -4.532 1.00 0.00 S ATOM 0 H CYS A 60 4.702 9.305 -2.622 1.00 0.00 H new ATOM 0 HA CYS A 60 4.412 7.368 -4.722 1.00 0.00 H new ATOM 0 HB2 CYS A 60 3.071 6.633 -2.477 1.00 0.00 H new ATOM 0 HB3 CYS A 60 1.887 7.727 -3.165 1.00 0.00 H new ATOM 872 N SER A 61 4.120 9.896 -5.414 1.00 0.00 N ATOM 873 CA SER A 61 3.686 11.107 -6.109 1.00 0.00 C ATOM 874 C SER A 61 3.123 10.790 -7.492 1.00 0.00 C ATOM 875 O SER A 61 3.759 10.096 -8.285 1.00 0.00 O ATOM 876 CB SER A 61 4.848 12.095 -6.228 1.00 0.00 C ATOM 877 OG SER A 61 5.657 11.800 -7.353 1.00 0.00 O ATOM 0 H SER A 61 5.101 9.655 -5.557 1.00 0.00 H new ATOM 0 HA SER A 61 2.889 11.559 -5.519 1.00 0.00 H new ATOM 0 HB2 SER A 61 4.459 13.110 -6.312 1.00 0.00 H new ATOM 0 HB3 SER A 61 5.453 12.060 -5.322 1.00 0.00 H new ATOM 0 HG SER A 61 5.242 11.082 -7.876 1.00 0.00 H new ATOM 883 N THR A 62 1.918 11.312 -7.753 1.00 0.00 N ATOM 884 CA THR A 62 1.197 11.124 -9.020 1.00 0.00 C ATOM 885 C THR A 62 -0.299 11.026 -8.716 1.00 0.00 C ATOM 886 O THR A 62 -0.775 11.658 -7.773 1.00 0.00 O ATOM 887 CB THR A 62 1.678 9.873 -9.776 1.00 0.00 C ATOM 888 OG1 THR A 62 0.927 9.684 -10.962 1.00 0.00 O ATOM 889 CG2 THR A 62 1.573 8.602 -8.960 1.00 0.00 C ATOM 0 H THR A 62 1.408 11.885 -7.081 1.00 0.00 H new ATOM 0 HA THR A 62 1.396 11.977 -9.669 1.00 0.00 H new ATOM 0 HB THR A 62 2.729 10.057 -9.998 1.00 0.00 H new ATOM 0 HG1 THR A 62 1.249 8.885 -11.429 1.00 0.00 H new ATOM 0 HG21 THR A 62 1.928 7.759 -9.552 1.00 0.00 H new ATOM 0 HG22 THR A 62 2.182 8.696 -8.061 1.00 0.00 H new ATOM 0 HG23 THR A 62 0.533 8.435 -8.679 1.00 0.00 H new ATOM 897 N ASP A 63 -1.039 10.225 -9.480 1.00 0.00 N ATOM 898 CA ASP A 63 -2.467 10.060 -9.227 1.00 0.00 C ATOM 899 C ASP A 63 -2.673 9.186 -7.991 1.00 0.00 C ATOM 900 O ASP A 63 -3.359 8.165 -8.041 1.00 0.00 O ATOM 901 CB ASP A 63 -3.160 9.435 -10.440 1.00 0.00 C ATOM 902 CG ASP A 63 -2.834 10.163 -11.731 1.00 0.00 C ATOM 903 OD1 ASP A 63 -3.288 11.315 -11.892 1.00 0.00 O ATOM 904 OD2 ASP A 63 -2.128 9.579 -12.578 1.00 0.00 O ATOM 0 H ASP A 63 -0.679 9.687 -10.269 1.00 0.00 H new ATOM 0 HA ASP A 63 -2.909 11.041 -9.050 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -2.859 8.391 -10.529 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -4.239 9.444 -10.283 1.00 0.00 H new ATOM 909 N LYS A 64 -2.064 9.610 -6.883 1.00 0.00 N ATOM 910 CA LYS A 64 -2.145 8.908 -5.611 1.00 0.00 C ATOM 911 C LYS A 64 -2.168 7.390 -5.782 1.00 0.00 C ATOM 912 O LYS A 64 -2.949 6.691 -5.139 1.00 0.00 O ATOM 913 CB LYS A 64 -3.362 9.398 -4.839 1.00 0.00 C ATOM 914 CG LYS A 64 -3.446 10.919 -4.749 1.00 0.00 C ATOM 915 CD LYS A 64 -2.078 11.572 -4.589 1.00 0.00 C ATOM 916 CE LYS A 64 -2.201 12.977 -4.016 1.00 0.00 C ATOM 917 NZ LYS A 64 -1.756 13.041 -2.597 1.00 0.00 N ATOM 0 H LYS A 64 -1.497 10.457 -6.848 1.00 0.00 H new ATOM 0 HA LYS A 64 -1.243 9.133 -5.042 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -4.265 9.019 -5.318 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -3.337 8.982 -3.832 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -3.927 11.307 -5.647 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -4.078 11.195 -3.905 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -1.456 10.963 -3.934 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -1.577 11.614 -5.556 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -1.605 13.666 -4.614 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -3.237 13.308 -4.086 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -2.535 13.394 -2.005 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -1.480 12.091 -2.276 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -0.942 13.683 -2.517 1.00 0.00 H new ATOM 931 N CYS A 65 -1.275 6.896 -6.639 1.00 0.00 N ATOM 932 CA CYS A 65 -1.140 5.462 -6.901 1.00 0.00 C ATOM 933 C CYS A 65 -2.485 4.800 -7.221 1.00 0.00 C ATOM 934 O CYS A 65 -2.822 4.606 -8.389 1.00 0.00 O ATOM 935 CB CYS A 65 -0.457 4.752 -5.717 1.00 0.00 C ATOM 936 SG CYS A 65 0.143 5.862 -4.395 1.00 0.00 S ATOM 0 H CYS A 65 -0.626 7.476 -7.170 1.00 0.00 H new ATOM 0 HA CYS A 65 -0.511 5.358 -7.785 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -1.161 4.042 -5.283 1.00 0.00 H new ATOM 0 HB3 CYS A 65 0.386 4.174 -6.096 1.00 0.00 H new ATOM 941 N ASN A 66 -3.249 4.448 -6.187 1.00 0.00 N ATOM 942 CA ASN A 66 -4.546 3.802 -6.379 1.00 0.00 C ATOM 943 C ASN A 66 -4.422 2.568 -7.279 1.00 0.00 C ATOM 944 O ASN A 66 -5.070 2.482 -8.322 1.00 0.00 O ATOM 945 CB ASN A 66 -5.544 4.793 -6.982 1.00 0.00 C ATOM 946 CG ASN A 66 -6.930 4.661 -6.380 1.00 0.00 C ATOM 947 OD1 ASN A 66 -7.930 4.621 -7.097 1.00 0.00 O ATOM 948 ND2 ASN A 66 -6.997 4.596 -5.053 1.00 0.00 N ATOM 0 H ASN A 66 -2.993 4.599 -5.211 1.00 0.00 H new ATOM 0 HA ASN A 66 -4.909 3.476 -5.404 1.00 0.00 H new ATOM 0 HB2 ASN A 66 -5.180 5.809 -6.828 1.00 0.00 H new ATOM 0 HB3 ASN A 66 -5.603 4.635 -8.059 1.00 0.00 H new ATOM 0 HD21 ASN A 66 -7.903 4.509 -4.592 1.00 0.00 H new ATOM 0 HD22 ASN A 66 -6.143 4.633 -4.497 1.00 0.00 H new ATOM 955 N PRO A 67 -3.576 1.595 -6.888 1.00 0.00 N ATOM 956 CA PRO A 67 -3.359 0.376 -7.657 1.00 0.00 C ATOM 957 C PRO A 67 -4.275 -0.771 -7.235 1.00 0.00 C ATOM 958 O PRO A 67 -4.001 -1.934 -7.533 1.00 0.00 O ATOM 959 CB PRO A 67 -1.911 0.048 -7.318 1.00 0.00 C ATOM 960 CG PRO A 67 -1.749 0.494 -5.900 1.00 0.00 C ATOM 961 CD PRO A 67 -2.748 1.606 -5.668 1.00 0.00 C ATOM 0 HA PRO A 67 -3.568 0.510 -8.718 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -1.710 -1.018 -7.424 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -1.220 0.570 -7.980 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -1.927 -0.333 -5.213 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -0.733 0.845 -5.720 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -3.348 1.425 -4.776 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -2.252 2.567 -5.530 1.00 0.00 H new ATOM 969 N HIS A 68 -5.360 -0.444 -6.538 1.00 0.00 N ATOM 970 CA HIS A 68 -6.303 -1.460 -6.079 1.00 0.00 C ATOM 971 C HIS A 68 -5.613 -2.452 -5.141 1.00 0.00 C ATOM 972 O HIS A 68 -4.390 -2.583 -5.159 1.00 0.00 O ATOM 973 CB HIS A 68 -6.904 -2.201 -7.277 1.00 0.00 C ATOM 974 CG HIS A 68 -7.754 -1.330 -8.151 1.00 0.00 C ATOM 975 ND1 HIS A 68 -7.233 -0.505 -9.125 1.00 0.00 N ATOM 976 CD2 HIS A 68 -9.096 -1.155 -8.192 1.00 0.00 C ATOM 977 CE1 HIS A 68 -8.216 0.141 -9.724 1.00 0.00 C ATOM 978 NE2 HIS A 68 -9.356 -0.236 -9.178 1.00 0.00 N ATOM 0 H HIS A 68 -5.607 0.511 -6.280 1.00 0.00 H new ATOM 0 HA HIS A 68 -7.103 -0.964 -5.530 1.00 0.00 H new ATOM 0 HB2 HIS A 68 -6.097 -2.625 -7.874 1.00 0.00 H new ATOM 0 HB3 HIS A 68 -7.504 -3.035 -6.915 1.00 0.00 H new ATOM 0 HD2 HIS A 68 -9.826 -1.647 -7.566 1.00 0.00 H new ATOM 0 HE1 HIS A 68 -8.106 0.857 -10.525 1.00 0.00 H new ATOM 0 HE2 HIS A 68 -10.281 0.101 -9.445 1.00 0.00 H new ATOM 987 N PRO A 69 -6.390 -3.161 -4.302 1.00 0.00 N ATOM 988 CA PRO A 69 -5.839 -4.136 -3.354 1.00 0.00 C ATOM 989 C PRO A 69 -5.331 -5.399 -4.044 1.00 0.00 C ATOM 990 O PRO A 69 -5.856 -6.490 -3.825 1.00 0.00 O ATOM 991 CB PRO A 69 -7.029 -4.460 -2.448 1.00 0.00 C ATOM 992 CG PRO A 69 -8.226 -4.208 -3.294 1.00 0.00 C ATOM 993 CD PRO A 69 -7.861 -3.068 -4.205 1.00 0.00 C ATOM 0 HA PRO A 69 -4.974 -3.741 -2.821 1.00 0.00 H new ATOM 0 HB2 PRO A 69 -6.996 -5.494 -2.106 1.00 0.00 H new ATOM 0 HB3 PRO A 69 -7.033 -3.830 -1.558 1.00 0.00 H new ATOM 0 HG2 PRO A 69 -8.491 -5.096 -3.868 1.00 0.00 H new ATOM 0 HG3 PRO A 69 -9.091 -3.955 -2.680 1.00 0.00 H new ATOM 0 HD2 PRO A 69 -8.335 -3.167 -5.182 1.00 0.00 H new ATOM 0 HD3 PRO A 69 -8.176 -2.109 -3.794 1.00 0.00 H new ATOM 1001 N LYS A 70 -4.304 -5.240 -4.876 1.00 0.00 N ATOM 1002 CA LYS A 70 -3.715 -6.360 -5.603 1.00 0.00 C ATOM 1003 C LYS A 70 -4.788 -7.174 -6.327 1.00 0.00 C ATOM 1004 O LYS A 70 -5.093 -6.909 -7.488 1.00 0.00 O ATOM 1005 CB LYS A 70 -2.915 -7.256 -4.650 1.00 0.00 C ATOM 1006 CG LYS A 70 -1.442 -6.879 -4.539 1.00 0.00 C ATOM 1007 CD LYS A 70 -0.771 -6.780 -5.903 1.00 0.00 C ATOM 1008 CE LYS A 70 -1.092 -7.981 -6.780 1.00 0.00 C ATOM 1009 NZ LYS A 70 -0.730 -9.267 -6.120 1.00 0.00 N ATOM 0 H LYS A 70 -3.861 -4.341 -5.063 1.00 0.00 H new ATOM 0 HA LYS A 70 -3.037 -5.954 -6.354 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -3.367 -7.211 -3.659 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -2.991 -8.289 -4.989 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -1.351 -5.925 -4.021 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -0.923 -7.622 -3.933 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -1.097 -5.868 -6.403 1.00 0.00 H new ATOM 0 HD3 LYS A 70 0.308 -6.704 -5.772 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -2.156 -7.982 -7.018 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -0.555 -7.894 -7.724 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 0.065 -9.705 -6.627 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -0.454 -9.085 -5.134 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -1.548 -9.909 -6.138 1.00 0.00 H new ATOM 1023 N GLN A 71 -5.368 -8.154 -5.630 1.00 0.00 N ATOM 1024 CA GLN A 71 -6.414 -8.997 -6.196 1.00 0.00 C ATOM 1025 C GLN A 71 -5.987 -9.607 -7.532 1.00 0.00 C ATOM 1026 O GLN A 71 -5.568 -10.763 -7.587 1.00 0.00 O ATOM 1027 CB GLN A 71 -7.694 -8.180 -6.360 1.00 0.00 C ATOM 1028 CG GLN A 71 -8.824 -8.933 -7.046 1.00 0.00 C ATOM 1029 CD GLN A 71 -9.099 -10.280 -6.407 1.00 0.00 C ATOM 1030 OE1 GLN A 71 -9.338 -11.270 -7.099 1.00 0.00 O ATOM 1031 NE2 GLN A 71 -9.067 -10.324 -5.080 1.00 0.00 N ATOM 0 H GLN A 71 -5.126 -8.381 -4.666 1.00 0.00 H new ATOM 0 HA GLN A 71 -6.598 -9.824 -5.510 1.00 0.00 H new ATOM 0 HB2 GLN A 71 -8.033 -7.853 -5.377 1.00 0.00 H new ATOM 0 HB3 GLN A 71 -7.468 -7.281 -6.934 1.00 0.00 H new ATOM 0 HG2 GLN A 71 -9.730 -8.328 -7.015 1.00 0.00 H new ATOM 0 HG3 GLN A 71 -8.574 -9.078 -8.097 1.00 0.00 H new ATOM 0 HE21 GLN A 71 -8.865 -9.479 -4.546 1.00 0.00 H new ATOM 0 HE22 GLN A 71 -9.245 -11.203 -4.594 1.00 0.00 H new ATOM 1301 N CYS B 192 -7.556 -7.609 0.020 1.00 0.00 N ATOM 1302 CA CYS B 192 -8.231 -8.647 -0.754 1.00 0.00 C ATOM 1303 C CYS B 192 -9.166 -8.057 -1.764 1.00 0.00 C ATOM 1304 O CYS B 192 -9.135 -8.382 -2.951 1.00 0.00 O ATOM 1305 CB CYS B 192 -9.049 -9.587 0.163 1.00 0.00 C ATOM 1306 SG CYS B 192 -10.876 -9.277 0.285 1.00 0.00 S ATOM 0 HA CYS B 192 -7.448 -9.210 -1.262 1.00 0.00 H new ATOM 0 HB2 CYS B 192 -8.903 -10.610 -0.185 1.00 0.00 H new ATOM 0 HB3 CYS B 192 -8.629 -9.529 1.167 1.00 0.00 H new ATOM 1311 N CYS B 193 -10.080 -7.281 -1.237 1.00 0.00 N ATOM 1312 CA CYS B 193 -11.144 -6.735 -2.030 1.00 0.00 C ATOM 1313 C CYS B 193 -11.698 -5.449 -1.418 1.00 0.00 C ATOM 1314 O CYS B 193 -11.413 -5.126 -0.265 1.00 0.00 O ATOM 1315 CB CYS B 193 -12.232 -7.816 -2.107 1.00 0.00 C ATOM 1316 SG CYS B 193 -11.664 -9.500 -1.598 1.00 0.00 S ATOM 0 H CYS B 193 -10.105 -7.014 -0.253 1.00 0.00 H new ATOM 0 HA CYS B 193 -10.782 -6.468 -3.023 1.00 0.00 H new ATOM 0 HB2 CYS B 193 -13.068 -7.520 -1.473 1.00 0.00 H new ATOM 0 HB3 CYS B 193 -12.608 -7.865 -3.129 1.00 0.00 H new ATOM 1321 N PRO B 194 -12.499 -4.695 -2.190 1.00 0.00 N ATOM 1322 CA PRO B 194 -13.094 -3.440 -1.722 1.00 0.00 C ATOM 1323 C PRO B 194 -14.240 -3.671 -0.741 1.00 0.00 C ATOM 1324 O PRO B 194 -14.380 -4.758 -0.179 1.00 0.00 O ATOM 1325 CB PRO B 194 -13.612 -2.802 -3.011 1.00 0.00 C ATOM 1326 CG PRO B 194 -13.910 -3.954 -3.907 1.00 0.00 C ATOM 1327 CD PRO B 194 -12.888 -5.009 -3.579 1.00 0.00 C ATOM 0 HA PRO B 194 -12.379 -2.823 -1.178 1.00 0.00 H new ATOM 0 HB2 PRO B 194 -14.503 -2.203 -2.826 1.00 0.00 H new ATOM 0 HB3 PRO B 194 -12.868 -2.139 -3.452 1.00 0.00 H new ATOM 0 HG2 PRO B 194 -14.921 -4.326 -3.742 1.00 0.00 H new ATOM 0 HG3 PRO B 194 -13.845 -3.660 -4.955 1.00 0.00 H new ATOM 0 HD2 PRO B 194 -13.307 -6.012 -3.661 1.00 0.00 H new ATOM 0 HD3 PRO B 194 -12.034 -4.964 -4.255 1.00 0.00 H new ATOM 1335 N ASP B 195 -15.061 -2.645 -0.547 1.00 0.00 N ATOM 1336 CA ASP B 195 -16.201 -2.732 0.357 1.00 0.00 C ATOM 1337 C ASP B 195 -17.447 -2.157 -0.308 1.00 0.00 C ATOM 1338 O ASP B 195 -18.054 -1.210 0.194 1.00 0.00 O ATOM 1339 CB ASP B 195 -15.910 -1.987 1.662 1.00 0.00 C ATOM 1340 CG ASP B 195 -17.058 -2.077 2.648 1.00 0.00 C ATOM 1341 OD1 ASP B 195 -17.344 -3.196 3.125 1.00 0.00 O ATOM 1342 OD2 ASP B 195 -17.672 -1.030 2.943 1.00 0.00 O ATOM 0 H ASP B 195 -14.957 -1.740 -1.006 1.00 0.00 H new ATOM 0 HA ASP B 195 -16.377 -3.782 0.589 1.00 0.00 H new ATOM 0 HB2 ASP B 195 -15.010 -2.398 2.119 1.00 0.00 H new ATOM 0 HB3 ASP B 195 -15.706 -0.939 1.441 1.00 0.00 H new ATOM 1347 N THR B 196 -17.817 -2.732 -1.449 1.00 0.00 N ATOM 1348 CA THR B 196 -18.983 -2.272 -2.191 1.00 0.00 C ATOM 1349 C THR B 196 -20.224 -3.155 -2.008 1.00 0.00 C ATOM 1350 O THR B 196 -21.205 -2.953 -2.726 1.00 0.00 O ATOM 1351 CB THR B 196 -18.649 -2.158 -3.679 1.00 0.00 C ATOM 1352 OG1 THR B 196 -18.594 -3.440 -4.280 1.00 0.00 O ATOM 1353 CG2 THR B 196 -17.328 -1.469 -3.950 1.00 0.00 C ATOM 0 H THR B 196 -17.326 -3.516 -1.878 1.00 0.00 H new ATOM 0 HA THR B 196 -19.234 -1.295 -1.779 1.00 0.00 H new ATOM 0 HB THR B 196 -19.449 -1.553 -4.106 1.00 0.00 H new ATOM 0 HG1 THR B 196 -18.381 -3.346 -5.232 1.00 0.00 H new ATOM 0 HG21 THR B 196 -17.155 -1.423 -5.025 1.00 0.00 H new ATOM 0 HG22 THR B 196 -17.355 -0.458 -3.543 1.00 0.00 H new ATOM 0 HG23 THR B 196 -16.522 -2.029 -3.477 1.00 0.00 H new ATOM 1361 N PRO B 197 -20.270 -4.106 -1.038 1.00 0.00 N ATOM 1362 CA PRO B 197 -21.485 -4.902 -0.822 1.00 0.00 C ATOM 1363 C PRO B 197 -22.614 -4.003 -0.311 1.00 0.00 C ATOM 1364 O PRO B 197 -23.554 -4.457 0.342 1.00 0.00 O ATOM 1365 CB PRO B 197 -21.090 -5.921 0.257 1.00 0.00 C ATOM 1366 CG PRO B 197 -19.605 -5.835 0.372 1.00 0.00 C ATOM 1367 CD PRO B 197 -19.222 -4.449 -0.065 1.00 0.00 C ATOM 0 HA PRO B 197 -21.841 -5.380 -1.735 1.00 0.00 H new ATOM 0 HB2 PRO B 197 -21.570 -5.690 1.208 1.00 0.00 H new ATOM 0 HB3 PRO B 197 -21.403 -6.927 -0.022 1.00 0.00 H new ATOM 0 HG2 PRO B 197 -19.284 -6.021 1.397 1.00 0.00 H new ATOM 0 HG3 PRO B 197 -19.123 -6.586 -0.254 1.00 0.00 H new ATOM 0 HD2 PRO B 197 -19.206 -3.752 0.773 1.00 0.00 H new ATOM 0 HD3 PRO B 197 -18.230 -4.428 -0.516 1.00 0.00 H new ATOM 1375 N TYR B 198 -22.472 -2.714 -0.607 1.00 0.00 N ATOM 1376 CA TYR B 198 -23.402 -1.681 -0.205 1.00 0.00 C ATOM 1377 C TYR B 198 -24.628 -1.655 -1.114 1.00 0.00 C ATOM 1378 O TYR B 198 -24.468 -1.351 -2.314 1.00 0.00 O ATOM 1379 CB TYR B 198 -22.661 -0.343 -0.266 1.00 0.00 C ATOM 1380 CG TYR B 198 -23.475 0.839 0.208 1.00 0.00 C ATOM 1381 CD1 TYR B 198 -24.404 1.447 -0.625 1.00 0.00 C ATOM 1382 CD2 TYR B 198 -23.309 1.351 1.490 1.00 0.00 C ATOM 1383 CE1 TYR B 198 -25.147 2.530 -0.196 1.00 0.00 C ATOM 1384 CE2 TYR B 198 -24.048 2.434 1.926 1.00 0.00 C ATOM 1385 CZ TYR B 198 -24.965 3.020 1.079 1.00 0.00 C ATOM 1386 OH TYR B 198 -25.701 4.101 1.509 1.00 0.00 O ATOM 0 H TYR B 198 -21.684 -2.357 -1.147 1.00 0.00 H new ATOM 0 HA TYR B 198 -23.760 -1.877 0.806 1.00 0.00 H new ATOM 0 HB2 TYR B 198 -21.757 -0.413 0.339 1.00 0.00 H new ATOM 0 HB3 TYR B 198 -22.344 -0.163 -1.293 1.00 0.00 H new ATOM 0 HD1 TYR B 198 -24.549 1.067 -1.626 1.00 0.00 H new ATOM 0 HD2 TYR B 198 -22.591 0.895 2.156 1.00 0.00 H new ATOM 0 HE1 TYR B 198 -25.867 2.990 -0.857 1.00 0.00 H new ATOM 0 HE2 TYR B 198 -23.908 2.820 2.925 1.00 0.00 H new ATOM 0 HH TYR B 198 -25.453 4.320 2.431 1.00 0.00 H new