USER MOD reduce.3.24.130724 H: found=0, std=0, add=442, rem=0, adj=21 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 50 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 52 LYS NZ :NH3+ -154:sc= -0.0437 (180deg=-0.563) USER MOD Set 2.1: A 21 ASN : amide:sc= -6.26! C(o=-6.5!,f=-16!) USER MOD Set 2.2: A 44 CYS SG : rot -29:sc= -0.228 USER MOD Set 3.1: A 35 SER OG : rot 180:sc= -0.0283 USER MOD Set 3.2: A 71 GLN : amide:sc= -0.303 K(o=-0.33,f=-1.4) USER MOD Set 4.1: A 6 THR OG1 : rot -66:sc= 1.68 USER MOD Set 4.2: A 8 THR OG1 : rot -77:sc= 1.19 USER MOD Set 5.1: A 4 HIS : no HD1:sc= -4.51! K(o=-8.1!,f=-2) USER MOD Set 5.2: A 66 ASN : amide:sc= -3.61 K(o=-8.1,f=-2) USER MOD Single : A 1 ILE N :NH3+ -145:sc= -0.0993 (180deg=-0.408) USER MOD Single : A 5 THR OG1 : rot 61:sc= 1.19 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 155:sc= -0.0853 (180deg=-0.91) USER MOD Single : A 27 MET CE :methyl 177:sc= 0 (180deg=-0.0138) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ -121:sc= -1.76 (180deg=-9.83!) USER MOD Single : A 47 THR OG1 : rot 180:sc= -0.0198 USER MOD Single : A 51 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 -30:sc= 1.07 USER MOD Single : A 61 SER OG : rot 180:sc= -0.248 USER MOD Single : A 62 THR OG1 : rot 22:sc= 1.49 USER MOD Single : A 64 LYS NZ :NH3+ -148:sc= -0.152 (180deg=-0.831) USER MOD Single : A 68 HIS : no HD1:sc= -1.3 K(o=-1.3,f=-0.24) USER MOD Single : A 70 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 -5.692 14.245 -8.072 1.00 0.00 N ATOM 2 CA ILE A 1 -4.644 14.223 -7.018 1.00 0.00 C ATOM 3 C ILE A 1 -5.265 14.143 -5.629 1.00 0.00 C ATOM 4 O ILE A 1 -6.033 15.017 -5.229 1.00 0.00 O ATOM 5 CB ILE A 1 -3.749 15.477 -7.094 1.00 0.00 C ATOM 6 CG1 ILE A 1 -3.250 15.693 -8.523 1.00 0.00 C ATOM 7 CG2 ILE A 1 -2.577 15.352 -6.130 1.00 0.00 C ATOM 8 CD1 ILE A 1 -2.583 14.474 -9.124 1.00 0.00 C ATOM 0 H1 ILE A 1 -5.353 13.729 -8.909 1.00 0.00 H new ATOM 0 H2 ILE A 1 -6.556 13.792 -7.712 1.00 0.00 H new ATOM 0 H3 ILE A 1 -5.901 15.230 -8.333 1.00 0.00 H new ATOM 0 HA ILE A 1 -4.035 13.336 -7.193 1.00 0.00 H new ATOM 0 HB ILE A 1 -4.342 16.344 -6.804 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -4.091 15.984 -9.152 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -2.544 16.524 -8.531 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -1.955 16.245 -6.196 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -2.953 15.246 -5.112 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -1.983 14.476 -6.391 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -2.255 14.702 -10.138 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -1.721 14.195 -8.518 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -3.292 13.647 -9.149 1.00 0.00 H new ATOM 22 N VAL A 2 -4.926 13.087 -4.897 1.00 0.00 N ATOM 23 CA VAL A 2 -5.450 12.894 -3.552 1.00 0.00 C ATOM 24 C VAL A 2 -4.812 11.675 -2.884 1.00 0.00 C ATOM 25 O VAL A 2 -3.983 10.992 -3.485 1.00 0.00 O ATOM 26 CB VAL A 2 -6.988 12.745 -3.578 1.00 0.00 C ATOM 27 CG1 VAL A 2 -7.402 11.297 -3.820 1.00 0.00 C ATOM 28 CG2 VAL A 2 -7.592 13.281 -2.291 1.00 0.00 C ATOM 0 H VAL A 2 -4.292 12.353 -5.213 1.00 0.00 H new ATOM 0 HA VAL A 2 -5.196 13.778 -2.967 1.00 0.00 H new ATOM 0 HB VAL A 2 -7.373 13.335 -4.410 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -8.490 11.227 -3.832 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.006 10.960 -4.778 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -7.007 10.668 -3.023 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -8.676 13.169 -2.324 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -7.195 12.723 -1.443 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -7.339 14.336 -2.182 1.00 0.00 H new ATOM 38 N CYS A 3 -5.194 11.408 -1.636 1.00 0.00 N ATOM 39 CA CYS A 3 -4.643 10.275 -0.897 1.00 0.00 C ATOM 40 C CYS A 3 -5.747 9.378 -0.333 1.00 0.00 C ATOM 41 O CYS A 3 -6.239 9.608 0.772 1.00 0.00 O ATOM 42 CB CYS A 3 -3.755 10.780 0.242 1.00 0.00 C ATOM 43 SG CYS A 3 -2.073 10.083 0.246 1.00 0.00 S ATOM 0 H CYS A 3 -5.879 11.958 -1.118 1.00 0.00 H new ATOM 0 HA CYS A 3 -4.050 9.680 -1.592 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.686 11.866 0.179 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.235 10.546 1.192 1.00 0.00 H new ATOM 48 N HIS A 4 -6.129 8.354 -1.100 1.00 0.00 N ATOM 49 CA HIS A 4 -7.170 7.411 -0.690 1.00 0.00 C ATOM 50 C HIS A 4 -7.073 7.065 0.797 1.00 0.00 C ATOM 51 O HIS A 4 -5.982 7.033 1.366 1.00 0.00 O ATOM 52 CB HIS A 4 -7.084 6.142 -1.534 1.00 0.00 C ATOM 53 CG HIS A 4 -7.529 6.351 -2.948 1.00 0.00 C ATOM 54 ND1 HIS A 4 -6.681 6.771 -3.951 1.00 0.00 N ATOM 55 CD2 HIS A 4 -8.746 6.208 -3.525 1.00 0.00 C ATOM 56 CE1 HIS A 4 -7.357 6.879 -5.081 1.00 0.00 C ATOM 57 NE2 HIS A 4 -8.612 6.542 -4.850 1.00 0.00 N ATOM 0 H HIS A 4 -5.728 8.157 -2.017 1.00 0.00 H new ATOM 0 HA HIS A 4 -8.135 7.891 -0.851 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -6.056 5.779 -1.532 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -7.697 5.365 -1.077 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -9.654 5.890 -3.034 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -6.951 7.190 -6.032 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -9.360 6.531 -5.543 1.00 0.00 H new ATOM 66 N THR A 5 -8.224 6.819 1.425 1.00 0.00 N ATOM 67 CA THR A 5 -8.266 6.489 2.846 1.00 0.00 C ATOM 68 C THR A 5 -7.727 5.087 3.108 1.00 0.00 C ATOM 69 O THR A 5 -8.491 4.138 3.278 1.00 0.00 O ATOM 70 CB THR A 5 -9.697 6.604 3.368 1.00 0.00 C ATOM 71 OG1 THR A 5 -10.489 5.520 2.915 1.00 0.00 O ATOM 72 CG2 THR A 5 -10.382 7.881 2.938 1.00 0.00 C ATOM 0 H THR A 5 -9.137 6.843 0.971 1.00 0.00 H new ATOM 0 HA THR A 5 -7.629 7.199 3.374 1.00 0.00 H new ATOM 0 HB THR A 5 -9.610 6.599 4.455 1.00 0.00 H new ATOM 0 HG1 THR A 5 -10.108 4.678 3.241 1.00 0.00 H new ATOM 0 HG21 THR A 5 -11.395 7.904 3.340 1.00 0.00 H new ATOM 0 HG22 THR A 5 -9.823 8.738 3.314 1.00 0.00 H new ATOM 0 HG23 THR A 5 -10.423 7.923 1.850 1.00 0.00 H new ATOM 80 N THR A 6 -6.404 4.969 3.137 1.00 0.00 N ATOM 81 CA THR A 6 -5.745 3.689 3.378 1.00 0.00 C ATOM 82 C THR A 6 -6.052 2.677 2.273 1.00 0.00 C ATOM 83 O THR A 6 -5.684 1.507 2.381 1.00 0.00 O ATOM 84 CB THR A 6 -6.155 3.113 4.739 1.00 0.00 C ATOM 85 OG1 THR A 6 -7.411 2.467 4.657 1.00 0.00 O ATOM 86 CG2 THR A 6 -6.244 4.155 5.837 1.00 0.00 C ATOM 0 H THR A 6 -5.763 5.749 2.996 1.00 0.00 H new ATOM 0 HA THR A 6 -4.671 3.876 3.378 1.00 0.00 H new ATOM 0 HB THR A 6 -5.365 2.408 4.996 1.00 0.00 H new ATOM 0 HG1 THR A 6 -8.108 3.130 4.469 1.00 0.00 H new ATOM 0 HG21 THR A 6 -6.539 3.676 6.770 1.00 0.00 H new ATOM 0 HG22 THR A 6 -5.273 4.632 5.965 1.00 0.00 H new ATOM 0 HG23 THR A 6 -6.985 4.907 5.566 1.00 0.00 H new ATOM 94 N ALA A 7 -6.717 3.126 1.207 1.00 0.00 N ATOM 95 CA ALA A 7 -7.054 2.248 0.087 1.00 0.00 C ATOM 96 C ALA A 7 -8.189 1.288 0.437 1.00 0.00 C ATOM 97 O ALA A 7 -9.201 1.241 -0.262 1.00 0.00 O ATOM 98 CB ALA A 7 -5.826 1.470 -0.369 1.00 0.00 C ATOM 0 H ALA A 7 -7.032 4.090 1.096 1.00 0.00 H new ATOM 0 HA ALA A 7 -7.399 2.881 -0.731 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -6.095 0.822 -1.203 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -5.051 2.167 -0.687 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -5.452 0.864 0.456 1.00 0.00 H new ATOM 104 N THR A 8 -8.009 0.516 1.515 1.00 0.00 N ATOM 105 CA THR A 8 -9.011 -0.459 1.963 1.00 0.00 C ATOM 106 C THR A 8 -10.432 -0.025 1.612 1.00 0.00 C ATOM 107 O THR A 8 -10.830 1.107 1.881 1.00 0.00 O ATOM 108 CB THR A 8 -8.898 -0.673 3.473 1.00 0.00 C ATOM 109 OG1 THR A 8 -8.929 0.566 4.158 1.00 0.00 O ATOM 110 CG2 THR A 8 -7.632 -1.395 3.884 1.00 0.00 C ATOM 0 H THR A 8 -7.172 0.548 2.097 1.00 0.00 H new ATOM 0 HA THR A 8 -8.809 -1.394 1.440 1.00 0.00 H new ATOM 0 HB THR A 8 -9.753 -1.294 3.741 1.00 0.00 H new ATOM 0 HG1 THR A 8 -8.059 1.008 4.074 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.616 -1.513 4.967 1.00 0.00 H new ATOM 0 HG22 THR A 8 -7.603 -2.377 3.411 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.764 -0.815 3.570 1.00 0.00 H new ATOM 223 N PRO A 17 -2.806 15.355 4.000 1.00 0.00 N ATOM 224 CA PRO A 17 -2.265 16.718 4.006 1.00 0.00 C ATOM 225 C PRO A 17 -2.095 17.305 2.600 1.00 0.00 C ATOM 226 O PRO A 17 -1.294 16.814 1.805 1.00 0.00 O ATOM 227 CB PRO A 17 -0.919 16.522 4.691 1.00 0.00 C ATOM 228 CG PRO A 17 -1.181 15.453 5.700 1.00 0.00 C ATOM 229 CD PRO A 17 -2.257 14.561 5.117 1.00 0.00 C ATOM 0 HA PRO A 17 -2.924 17.430 4.503 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -0.149 16.221 3.980 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -0.574 17.441 5.164 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -0.275 14.883 5.905 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -1.507 15.885 6.646 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -1.846 13.613 4.770 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -3.024 14.325 5.855 1.00 0.00 H new ATOM 237 N PRO A 18 -2.869 18.362 2.276 1.00 0.00 N ATOM 238 CA PRO A 18 -2.828 19.016 0.961 1.00 0.00 C ATOM 239 C PRO A 18 -1.410 19.286 0.464 1.00 0.00 C ATOM 240 O PRO A 18 -0.431 19.000 1.153 1.00 0.00 O ATOM 241 CB PRO A 18 -3.565 20.332 1.207 1.00 0.00 C ATOM 242 CG PRO A 18 -4.537 20.016 2.289 1.00 0.00 C ATOM 243 CD PRO A 18 -3.864 18.996 3.168 1.00 0.00 C ATOM 0 HA PRO A 18 -3.271 18.388 0.188 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -2.877 21.122 1.509 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -4.072 20.678 0.306 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -4.794 20.911 2.856 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -5.466 19.623 1.876 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -3.388 19.463 4.030 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -4.577 18.267 3.553 1.00 0.00 H new ATOM 251 N GLY A 19 -1.315 19.836 -0.744 1.00 0.00 N ATOM 252 CA GLY A 19 -0.021 20.135 -1.328 1.00 0.00 C ATOM 253 C GLY A 19 0.740 18.877 -1.695 1.00 0.00 C ATOM 254 O GLY A 19 0.143 17.812 -1.854 1.00 0.00 O ATOM 0 H GLY A 19 -2.114 20.080 -1.329 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.158 20.749 -2.218 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.568 20.722 -0.624 1.00 0.00 H new ATOM 258 N GLU A 20 2.058 18.994 -1.819 1.00 0.00 N ATOM 259 CA GLU A 20 2.893 17.846 -2.157 1.00 0.00 C ATOM 260 C GLU A 20 2.711 16.742 -1.126 1.00 0.00 C ATOM 261 O GLU A 20 1.774 16.776 -0.328 1.00 0.00 O ATOM 262 CB GLU A 20 4.364 18.259 -2.231 1.00 0.00 C ATOM 263 CG GLU A 20 4.596 19.561 -2.979 1.00 0.00 C ATOM 264 CD GLU A 20 4.782 20.743 -2.048 1.00 0.00 C ATOM 265 OE1 GLU A 20 5.821 20.797 -1.357 1.00 0.00 O ATOM 266 OE2 GLU A 20 3.887 21.615 -2.009 1.00 0.00 O ATOM 0 H GLU A 20 2.569 19.867 -1.691 1.00 0.00 H new ATOM 0 HA GLU A 20 2.587 17.470 -3.133 1.00 0.00 H new ATOM 0 HB2 GLU A 20 4.756 18.357 -1.219 1.00 0.00 H new ATOM 0 HB3 GLU A 20 4.931 17.465 -2.717 1.00 0.00 H new ATOM 0 HG2 GLU A 20 5.477 19.460 -3.612 1.00 0.00 H new ATOM 0 HG3 GLU A 20 3.750 19.752 -3.639 1.00 0.00 H new ATOM 273 N ASN A 21 3.604 15.761 -1.140 1.00 0.00 N ATOM 274 CA ASN A 21 3.515 14.659 -0.196 1.00 0.00 C ATOM 275 C ASN A 21 2.255 13.833 -0.482 1.00 0.00 C ATOM 276 O ASN A 21 1.175 14.120 0.032 1.00 0.00 O ATOM 277 CB ASN A 21 3.539 15.216 1.246 1.00 0.00 C ATOM 278 CG ASN A 21 2.478 14.634 2.164 1.00 0.00 C ATOM 279 OD1 ASN A 21 2.687 13.600 2.795 1.00 0.00 O ATOM 280 ND2 ASN A 21 1.337 15.307 2.251 1.00 0.00 N ATOM 0 H ASN A 21 4.390 15.707 -1.788 1.00 0.00 H new ATOM 0 HA ASN A 21 4.371 13.993 -0.307 1.00 0.00 H new ATOM 0 HB2 ASN A 21 4.521 15.025 1.679 1.00 0.00 H new ATOM 0 HB3 ASN A 21 3.413 16.298 1.206 1.00 0.00 H new ATOM 0 HD21 ASN A 21 0.591 14.970 2.860 1.00 0.00 H new ATOM 0 HD22 ASN A 21 1.206 16.161 1.709 1.00 0.00 H new ATOM 287 N LEU A 22 2.397 12.820 -1.334 1.00 0.00 N ATOM 288 CA LEU A 22 1.261 11.977 -1.702 1.00 0.00 C ATOM 289 C LEU A 22 1.407 10.550 -1.172 1.00 0.00 C ATOM 290 O LEU A 22 2.396 10.206 -0.524 1.00 0.00 O ATOM 291 CB LEU A 22 1.074 11.963 -3.217 1.00 0.00 C ATOM 292 CG LEU A 22 -0.203 12.649 -3.711 1.00 0.00 C ATOM 293 CD1 LEU A 22 -1.433 11.909 -3.210 1.00 0.00 C ATOM 294 CD2 LEU A 22 -0.235 14.104 -3.262 1.00 0.00 C ATOM 0 H LEU A 22 3.278 12.564 -1.779 1.00 0.00 H new ATOM 0 HA LEU A 22 0.375 12.409 -1.237 1.00 0.00 H new ATOM 0 HB2 LEU A 22 1.933 12.448 -3.680 1.00 0.00 H new ATOM 0 HB3 LEU A 22 1.070 10.928 -3.559 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.207 12.625 -4.801 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -2.331 12.410 -3.571 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -1.416 10.884 -3.580 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -1.434 11.902 -2.120 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -1.149 14.576 -3.622 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -0.207 14.149 -2.173 1.00 0.00 H new ATOM 0 HD23 LEU A 22 0.629 14.629 -3.669 1.00 0.00 H new ATOM 306 N CYS A 23 0.388 9.739 -1.438 1.00 0.00 N ATOM 307 CA CYS A 23 0.334 8.353 -0.981 1.00 0.00 C ATOM 308 C CYS A 23 1.454 7.494 -1.559 1.00 0.00 C ATOM 309 O CYS A 23 1.247 6.795 -2.549 1.00 0.00 O ATOM 310 CB CYS A 23 -1.015 7.738 -1.355 1.00 0.00 C ATOM 311 SG CYS A 23 -2.358 8.121 -0.184 1.00 0.00 S ATOM 0 H CYS A 23 -0.428 10.025 -1.979 1.00 0.00 H new ATOM 0 HA CYS A 23 0.462 8.372 0.101 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -1.300 8.090 -2.346 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.903 6.656 -1.421 1.00 0.00 H new ATOM 316 N TYR A 24 2.623 7.512 -0.921 1.00 0.00 N ATOM 317 CA TYR A 24 3.738 6.694 -1.375 1.00 0.00 C ATOM 318 C TYR A 24 3.408 5.220 -1.148 1.00 0.00 C ATOM 319 O TYR A 24 3.964 4.565 -0.268 1.00 0.00 O ATOM 320 CB TYR A 24 5.036 7.088 -0.657 1.00 0.00 C ATOM 321 CG TYR A 24 4.959 7.080 0.856 1.00 0.00 C ATOM 322 CD1 TYR A 24 4.560 8.209 1.563 1.00 0.00 C ATOM 323 CD2 TYR A 24 5.307 5.947 1.578 1.00 0.00 C ATOM 324 CE1 TYR A 24 4.513 8.204 2.945 1.00 0.00 C ATOM 325 CE2 TYR A 24 5.258 5.933 2.959 1.00 0.00 C ATOM 326 CZ TYR A 24 4.861 7.064 3.637 1.00 0.00 C ATOM 327 OH TYR A 24 4.816 7.056 5.014 1.00 0.00 O ATOM 0 H TYR A 24 2.819 8.079 -0.096 1.00 0.00 H new ATOM 0 HA TYR A 24 3.895 6.862 -2.441 1.00 0.00 H new ATOM 0 HB2 TYR A 24 5.827 6.406 -0.969 1.00 0.00 H new ATOM 0 HB3 TYR A 24 5.327 8.086 -0.986 1.00 0.00 H new ATOM 0 HD1 TYR A 24 4.283 9.103 1.025 1.00 0.00 H new ATOM 0 HD2 TYR A 24 5.622 5.059 1.050 1.00 0.00 H new ATOM 0 HE1 TYR A 24 4.205 9.090 3.480 1.00 0.00 H new ATOM 0 HE2 TYR A 24 5.529 5.041 3.503 1.00 0.00 H new ATOM 0 HH TYR A 24 5.091 6.175 5.345 1.00 0.00 H new ATOM 337 N ARG A 25 2.464 4.725 -1.941 1.00 0.00 N ATOM 338 CA ARG A 25 1.992 3.346 -1.846 1.00 0.00 C ATOM 339 C ARG A 25 3.120 2.346 -1.617 1.00 0.00 C ATOM 340 O ARG A 25 4.237 2.517 -2.105 1.00 0.00 O ATOM 341 CB ARG A 25 1.214 2.969 -3.111 1.00 0.00 C ATOM 342 CG ARG A 25 2.086 2.814 -4.347 1.00 0.00 C ATOM 343 CD ARG A 25 2.564 4.159 -4.870 1.00 0.00 C ATOM 344 NE ARG A 25 3.192 4.044 -6.184 1.00 0.00 N ATOM 345 CZ ARG A 25 2.528 3.754 -7.302 1.00 0.00 C ATOM 346 NH1 ARG A 25 1.215 3.559 -7.271 1.00 0.00 N ATOM 347 NH2 ARG A 25 3.178 3.662 -8.455 1.00 0.00 N ATOM 0 H ARG A 25 2.003 5.269 -2.670 1.00 0.00 H new ATOM 0 HA ARG A 25 1.339 3.296 -0.975 1.00 0.00 H new ATOM 0 HB2 ARG A 25 0.682 2.034 -2.934 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.460 3.733 -3.303 1.00 0.00 H new ATOM 0 HG2 ARG A 25 2.947 2.189 -4.109 1.00 0.00 H new ATOM 0 HG3 ARG A 25 1.524 2.299 -5.126 1.00 0.00 H new ATOM 0 HD2 ARG A 25 1.719 4.845 -4.931 1.00 0.00 H new ATOM 0 HD3 ARG A 25 3.275 4.590 -4.165 1.00 0.00 H new ATOM 0 HE ARG A 25 4.199 4.195 -6.249 1.00 0.00 H new ATOM 0 HH11 ARG A 25 0.709 3.631 -6.388 1.00 0.00 H new ATOM 0 HH12 ARG A 25 0.712 3.337 -8.130 1.00 0.00 H new ATOM 0 HH21 ARG A 25 4.186 3.813 -8.486 1.00 0.00 H new ATOM 0 HH22 ARG A 25 2.669 3.440 -9.311 1.00 0.00 H new ATOM 361 N LYS A 26 2.793 1.291 -0.879 1.00 0.00 N ATOM 362 CA LYS A 26 3.740 0.224 -0.575 1.00 0.00 C ATOM 363 C LYS A 26 3.100 -1.130 -0.880 1.00 0.00 C ATOM 364 O LYS A 26 1.910 -1.202 -1.178 1.00 0.00 O ATOM 365 CB LYS A 26 4.165 0.294 0.896 1.00 0.00 C ATOM 366 CG LYS A 26 5.443 -0.470 1.204 1.00 0.00 C ATOM 367 CD LYS A 26 5.148 -1.812 1.855 1.00 0.00 C ATOM 368 CE LYS A 26 5.449 -1.788 3.345 1.00 0.00 C ATOM 369 NZ LYS A 26 4.949 -0.544 3.993 1.00 0.00 N ATOM 0 H LYS A 26 1.867 1.151 -0.475 1.00 0.00 H new ATOM 0 HA LYS A 26 4.628 0.346 -1.195 1.00 0.00 H new ATOM 0 HB2 LYS A 26 4.301 1.339 1.176 1.00 0.00 H new ATOM 0 HB3 LYS A 26 3.359 -0.099 1.516 1.00 0.00 H new ATOM 0 HG2 LYS A 26 6.005 -0.627 0.283 1.00 0.00 H new ATOM 0 HG3 LYS A 26 6.073 0.125 1.865 1.00 0.00 H new ATOM 0 HD2 LYS A 26 4.101 -2.071 1.699 1.00 0.00 H new ATOM 0 HD3 LYS A 26 5.743 -2.589 1.375 1.00 0.00 H new ATOM 0 HE2 LYS A 26 4.991 -2.655 3.822 1.00 0.00 H new ATOM 0 HE3 LYS A 26 6.525 -1.870 3.499 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 4.779 -0.723 5.003 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 5.657 0.210 3.889 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 4.060 -0.249 3.540 1.00 0.00 H new ATOM 383 N MET A 27 3.883 -2.202 -0.816 1.00 0.00 N ATOM 384 CA MET A 27 3.351 -3.534 -1.098 1.00 0.00 C ATOM 385 C MET A 27 4.245 -4.630 -0.520 1.00 0.00 C ATOM 386 O MET A 27 5.238 -4.348 0.151 1.00 0.00 O ATOM 387 CB MET A 27 3.201 -3.730 -2.610 1.00 0.00 C ATOM 388 CG MET A 27 1.897 -4.399 -3.011 1.00 0.00 C ATOM 389 SD MET A 27 1.417 -4.022 -4.708 1.00 0.00 S ATOM 390 CE MET A 27 2.748 -4.800 -5.622 1.00 0.00 C ATOM 0 H MET A 27 4.874 -2.179 -0.575 1.00 0.00 H new ATOM 0 HA MET A 27 2.374 -3.610 -0.621 1.00 0.00 H new ATOM 0 HB2 MET A 27 3.268 -2.760 -3.102 1.00 0.00 H new ATOM 0 HB3 MET A 27 4.035 -4.330 -2.974 1.00 0.00 H new ATOM 0 HG2 MET A 27 1.997 -5.478 -2.897 1.00 0.00 H new ATOM 0 HG3 MET A 27 1.105 -4.079 -2.334 1.00 0.00 H new ATOM 0 HE1 MET A 27 2.563 -4.698 -6.691 1.00 0.00 H new ATOM 0 HE2 MET A 27 3.693 -4.318 -5.370 1.00 0.00 H new ATOM 0 HE3 MET A 27 2.799 -5.857 -5.362 1.00 0.00 H new ATOM 400 N TRP A 28 3.879 -5.882 -0.788 1.00 0.00 N ATOM 401 CA TRP A 28 4.638 -7.033 -0.300 1.00 0.00 C ATOM 402 C TRP A 28 5.539 -7.604 -1.391 1.00 0.00 C ATOM 403 O TRP A 28 5.791 -6.956 -2.406 1.00 0.00 O ATOM 404 CB TRP A 28 3.683 -8.117 0.205 1.00 0.00 C ATOM 405 CG TRP A 28 4.193 -8.859 1.404 1.00 0.00 C ATOM 406 CD1 TRP A 28 4.168 -10.211 1.596 1.00 0.00 C ATOM 407 CD2 TRP A 28 4.805 -8.299 2.572 1.00 0.00 C ATOM 408 NE1 TRP A 28 4.726 -10.526 2.812 1.00 0.00 N ATOM 409 CE2 TRP A 28 5.124 -9.369 3.429 1.00 0.00 C ATOM 410 CE3 TRP A 28 5.114 -6.996 2.979 1.00 0.00 C ATOM 411 CZ2 TRP A 28 5.737 -9.178 4.665 1.00 0.00 C ATOM 412 CZ3 TRP A 28 5.723 -6.808 4.206 1.00 0.00 C ATOM 413 CH2 TRP A 28 6.029 -7.894 5.036 1.00 0.00 C ATOM 0 H TRP A 28 3.058 -6.126 -1.342 1.00 0.00 H new ATOM 0 HA TRP A 28 5.270 -6.695 0.522 1.00 0.00 H new ATOM 0 HB2 TRP A 28 2.726 -7.659 0.453 1.00 0.00 H new ATOM 0 HB3 TRP A 28 3.497 -8.829 -0.600 1.00 0.00 H new ATOM 0 HD1 TRP A 28 3.768 -10.928 0.895 1.00 0.00 H new ATOM 0 HE1 TRP A 28 4.827 -11.467 3.193 1.00 0.00 H new ATOM 0 HE3 TRP A 28 4.881 -6.153 2.346 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 5.973 -10.013 5.307 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 5.967 -5.807 4.530 1.00 0.00 H new ATOM 0 HH2 TRP A 28 6.505 -7.714 5.988 1.00 0.00 H new ATOM 424 N CYS A 29 6.022 -8.826 -1.167 1.00 0.00 N ATOM 425 CA CYS A 29 6.897 -9.501 -2.117 1.00 0.00 C ATOM 426 C CYS A 29 8.266 -8.827 -2.167 1.00 0.00 C ATOM 427 O CYS A 29 9.274 -9.421 -1.783 1.00 0.00 O ATOM 428 CB CYS A 29 6.264 -9.521 -3.511 1.00 0.00 C ATOM 429 SG CYS A 29 5.656 -11.160 -4.040 1.00 0.00 S ATOM 0 H CYS A 29 5.818 -9.370 -0.328 1.00 0.00 H new ATOM 0 HA CYS A 29 7.032 -10.529 -1.781 1.00 0.00 H new ATOM 0 HB2 CYS A 29 5.433 -8.815 -3.530 1.00 0.00 H new ATOM 0 HB3 CYS A 29 6.998 -9.168 -4.235 1.00 0.00 H new ATOM 434 N ASP A 30 8.294 -7.584 -2.634 1.00 0.00 N ATOM 435 CA ASP A 30 9.538 -6.825 -2.727 1.00 0.00 C ATOM 436 C ASP A 30 10.528 -7.499 -3.674 1.00 0.00 C ATOM 437 O ASP A 30 11.470 -8.160 -3.234 1.00 0.00 O ATOM 438 CB ASP A 30 10.168 -6.668 -1.342 1.00 0.00 C ATOM 439 CG ASP A 30 9.162 -6.229 -0.293 1.00 0.00 C ATOM 440 OD1 ASP A 30 8.226 -5.482 -0.644 1.00 0.00 O ATOM 441 OD2 ASP A 30 9.313 -6.635 0.879 1.00 0.00 O ATOM 0 H ASP A 30 7.468 -7.079 -2.955 1.00 0.00 H new ATOM 0 HA ASP A 30 9.299 -5.840 -3.127 1.00 0.00 H new ATOM 0 HB2 ASP A 30 10.614 -7.616 -1.039 1.00 0.00 H new ATOM 0 HB3 ASP A 30 10.976 -5.938 -1.394 1.00 0.00 H new ATOM 446 N ALA A 31 10.314 -7.322 -4.975 1.00 0.00 N ATOM 447 CA ALA A 31 11.190 -7.905 -5.988 1.00 0.00 C ATOM 448 C ALA A 31 11.442 -9.387 -5.722 1.00 0.00 C ATOM 449 O ALA A 31 12.576 -9.860 -5.808 1.00 0.00 O ATOM 450 CB ALA A 31 12.506 -7.145 -6.045 1.00 0.00 C ATOM 0 H ALA A 31 9.539 -6.778 -5.354 1.00 0.00 H new ATOM 0 HA ALA A 31 10.690 -7.821 -6.953 1.00 0.00 H new ATOM 0 HB1 ALA A 31 13.150 -7.589 -6.804 1.00 0.00 H new ATOM 0 HB2 ALA A 31 12.313 -6.102 -6.298 1.00 0.00 H new ATOM 0 HB3 ALA A 31 12.999 -7.198 -5.074 1.00 0.00 H new ATOM 456 N PHE A 32 10.378 -10.114 -5.402 1.00 0.00 N ATOM 457 CA PHE A 32 10.483 -11.541 -5.127 1.00 0.00 C ATOM 458 C PHE A 32 9.175 -12.251 -5.458 1.00 0.00 C ATOM 459 O PHE A 32 8.270 -11.660 -6.047 1.00 0.00 O ATOM 460 CB PHE A 32 10.846 -11.771 -3.659 1.00 0.00 C ATOM 461 CG PHE A 32 11.793 -12.918 -3.448 1.00 0.00 C ATOM 462 CD1 PHE A 32 13.035 -12.931 -4.063 1.00 0.00 C ATOM 463 CD2 PHE A 32 11.441 -13.984 -2.635 1.00 0.00 C ATOM 464 CE1 PHE A 32 13.908 -13.985 -3.869 1.00 0.00 C ATOM 465 CE2 PHE A 32 12.309 -15.040 -2.439 1.00 0.00 C ATOM 466 CZ PHE A 32 13.544 -15.041 -3.057 1.00 0.00 C ATOM 0 H PHE A 32 9.433 -9.738 -5.327 1.00 0.00 H new ATOM 0 HA PHE A 32 11.271 -11.954 -5.757 1.00 0.00 H new ATOM 0 HB2 PHE A 32 11.294 -10.862 -3.257 1.00 0.00 H new ATOM 0 HB3 PHE A 32 9.933 -11.955 -3.092 1.00 0.00 H new ATOM 0 HD1 PHE A 32 13.324 -12.109 -4.701 1.00 0.00 H new ATOM 0 HD2 PHE A 32 10.476 -13.989 -2.149 1.00 0.00 H new ATOM 0 HE1 PHE A 32 14.874 -13.983 -4.352 1.00 0.00 H new ATOM 0 HE2 PHE A 32 12.022 -15.864 -1.803 1.00 0.00 H new ATOM 0 HZ PHE A 32 14.224 -15.866 -2.906 1.00 0.00 H new ATOM 476 N CYS A 33 9.079 -13.523 -5.068 1.00 0.00 N ATOM 477 CA CYS A 33 7.880 -14.327 -5.315 1.00 0.00 C ATOM 478 C CYS A 33 7.370 -14.145 -6.743 1.00 0.00 C ATOM 479 O CYS A 33 8.034 -13.532 -7.579 1.00 0.00 O ATOM 480 CB CYS A 33 6.759 -13.983 -4.314 1.00 0.00 C ATOM 481 SG CYS A 33 7.031 -12.474 -3.323 1.00 0.00 S ATOM 0 H CYS A 33 9.821 -14.021 -4.577 1.00 0.00 H new ATOM 0 HA CYS A 33 8.164 -15.370 -5.178 1.00 0.00 H new ATOM 0 HB2 CYS A 33 5.825 -13.872 -4.865 1.00 0.00 H new ATOM 0 HB3 CYS A 33 6.631 -14.825 -3.634 1.00 0.00 H new ATOM 486 N SER A 34 6.183 -14.679 -7.014 1.00 0.00 N ATOM 487 CA SER A 34 5.581 -14.569 -8.336 1.00 0.00 C ATOM 488 C SER A 34 4.732 -13.306 -8.432 1.00 0.00 C ATOM 489 O SER A 34 4.568 -12.736 -9.510 1.00 0.00 O ATOM 490 CB SER A 34 4.723 -15.800 -8.637 1.00 0.00 C ATOM 491 OG SER A 34 4.129 -15.707 -9.920 1.00 0.00 O ATOM 0 H SER A 34 5.620 -15.192 -6.335 1.00 0.00 H new ATOM 0 HA SER A 34 6.382 -14.510 -9.073 1.00 0.00 H new ATOM 0 HB2 SER A 34 5.338 -16.698 -8.582 1.00 0.00 H new ATOM 0 HB3 SER A 34 3.946 -15.899 -7.879 1.00 0.00 H new ATOM 0 HG SER A 34 3.587 -16.506 -10.088 1.00 0.00 H new ATOM 497 N SER A 35 4.197 -12.876 -7.293 1.00 0.00 N ATOM 498 CA SER A 35 3.366 -11.678 -7.238 1.00 0.00 C ATOM 499 C SER A 35 2.891 -11.413 -5.812 1.00 0.00 C ATOM 500 O SER A 35 3.028 -10.301 -5.305 1.00 0.00 O ATOM 501 CB SER A 35 2.163 -11.823 -8.170 1.00 0.00 C ATOM 502 OG SER A 35 1.741 -13.173 -8.255 1.00 0.00 O ATOM 0 H SER A 35 4.325 -13.341 -6.394 1.00 0.00 H new ATOM 0 HA SER A 35 3.969 -10.831 -7.565 1.00 0.00 H new ATOM 0 HB2 SER A 35 1.342 -11.205 -7.807 1.00 0.00 H new ATOM 0 HB3 SER A 35 2.423 -11.457 -9.163 1.00 0.00 H new ATOM 0 HG SER A 35 0.970 -13.237 -8.856 1.00 0.00 H new ATOM 508 N ARG A 36 2.348 -12.454 -5.176 1.00 0.00 N ATOM 509 CA ARG A 36 1.847 -12.385 -3.804 1.00 0.00 C ATOM 510 C ARG A 36 1.307 -10.993 -3.445 1.00 0.00 C ATOM 511 O ARG A 36 0.113 -10.732 -3.594 1.00 0.00 O ATOM 512 CB ARG A 36 2.950 -12.818 -2.844 1.00 0.00 C ATOM 513 CG ARG A 36 2.616 -14.079 -2.062 1.00 0.00 C ATOM 514 CD ARG A 36 2.889 -15.330 -2.882 1.00 0.00 C ATOM 515 NE ARG A 36 2.941 -16.532 -2.053 1.00 0.00 N ATOM 516 CZ ARG A 36 1.864 -17.205 -1.653 1.00 0.00 C ATOM 517 NH1 ARG A 36 0.650 -16.794 -1.993 1.00 0.00 N ATOM 518 NH2 ARG A 36 2.003 -18.293 -0.907 1.00 0.00 N ATOM 0 H ARG A 36 2.244 -13.374 -5.603 1.00 0.00 H new ATOM 0 HA ARG A 36 1.001 -13.067 -3.715 1.00 0.00 H new ATOM 0 HB2 ARG A 36 3.868 -12.983 -3.409 1.00 0.00 H new ATOM 0 HB3 ARG A 36 3.149 -12.008 -2.143 1.00 0.00 H new ATOM 0 HG2 ARG A 36 3.205 -14.107 -1.146 1.00 0.00 H new ATOM 0 HG3 ARG A 36 1.567 -14.058 -1.766 1.00 0.00 H new ATOM 0 HD2 ARG A 36 2.111 -15.445 -3.637 1.00 0.00 H new ATOM 0 HD3 ARG A 36 3.834 -15.215 -3.413 1.00 0.00 H new ATOM 0 HE ARG A 36 3.857 -16.876 -1.764 1.00 0.00 H new ATOM 0 HH11 ARG A 36 0.536 -15.957 -2.565 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -0.170 -17.315 -1.683 1.00 0.00 H new ATOM 0 HH21 ARG A 36 2.934 -18.613 -0.640 1.00 0.00 H new ATOM 0 HH22 ARG A 36 1.179 -18.809 -0.600 1.00 0.00 H new ATOM 532 N GLY A 37 2.182 -10.103 -2.979 1.00 0.00 N ATOM 533 CA GLY A 37 1.751 -8.763 -2.621 1.00 0.00 C ATOM 534 C GLY A 37 0.735 -8.754 -1.493 1.00 0.00 C ATOM 535 O GLY A 37 1.086 -8.977 -0.334 1.00 0.00 O ATOM 0 H GLY A 37 3.176 -10.286 -2.844 1.00 0.00 H new ATOM 0 HA2 GLY A 37 2.619 -8.173 -2.327 1.00 0.00 H new ATOM 0 HA3 GLY A 37 1.319 -8.279 -3.497 1.00 0.00 H new ATOM 539 N LYS A 38 -0.530 -8.496 -1.831 1.00 0.00 N ATOM 540 CA LYS A 38 -1.600 -8.459 -0.846 1.00 0.00 C ATOM 541 C LYS A 38 -1.196 -7.672 0.399 1.00 0.00 C ATOM 542 O LYS A 38 -1.476 -8.077 1.528 1.00 0.00 O ATOM 543 CB LYS A 38 -2.022 -9.883 -0.483 1.00 0.00 C ATOM 544 CG LYS A 38 -2.768 -10.601 -1.596 1.00 0.00 C ATOM 545 CD LYS A 38 -3.869 -9.732 -2.190 1.00 0.00 C ATOM 546 CE LYS A 38 -5.228 -10.413 -2.113 1.00 0.00 C ATOM 547 NZ LYS A 38 -5.939 -10.396 -3.421 1.00 0.00 N ATOM 0 H LYS A 38 -0.834 -8.309 -2.786 1.00 0.00 H new ATOM 0 HA LYS A 38 -2.451 -7.940 -1.287 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -1.135 -10.460 -0.221 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -2.654 -9.850 0.404 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -2.066 -10.885 -2.380 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -3.202 -11.522 -1.208 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -3.908 -8.781 -1.659 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -3.633 -9.507 -3.230 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -5.098 -11.444 -1.785 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -5.840 -9.915 -1.362 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -6.849 -9.905 -3.315 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -5.358 -9.899 -4.126 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -6.107 -11.372 -3.737 1.00 0.00 H new ATOM 627 N GLY A 43 0.684 5.786 2.607 1.00 0.00 N ATOM 628 CA GLY A 43 1.880 6.598 2.526 1.00 0.00 C ATOM 629 C GLY A 43 1.644 8.046 2.913 1.00 0.00 C ATOM 630 O GLY A 43 1.435 8.356 4.085 1.00 0.00 O ATOM 0 HA2 GLY A 43 2.644 6.174 3.177 1.00 0.00 H new ATOM 0 HA3 GLY A 43 2.270 6.559 1.509 1.00 0.00 H new ATOM 634 N CYS A 44 1.701 8.932 1.920 1.00 0.00 N ATOM 635 CA CYS A 44 1.518 10.364 2.137 1.00 0.00 C ATOM 636 C CYS A 44 2.757 10.968 2.789 1.00 0.00 C ATOM 637 O CYS A 44 2.850 11.056 4.013 1.00 0.00 O ATOM 638 CB CYS A 44 0.264 10.651 2.980 1.00 0.00 C ATOM 639 SG CYS A 44 -0.036 12.425 3.294 1.00 0.00 S ATOM 0 H CYS A 44 1.874 8.678 0.947 1.00 0.00 H new ATOM 0 HA CYS A 44 1.374 10.833 1.164 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -0.605 10.231 2.473 1.00 0.00 H new ATOM 0 HB3 CYS A 44 0.356 10.135 3.936 1.00 0.00 H new ATOM 0 HG CYS A 44 1.098 13.061 3.307 1.00 0.00 H new ATOM 644 N ALA A 45 3.707 11.383 1.952 1.00 0.00 N ATOM 645 CA ALA A 45 4.951 11.982 2.431 1.00 0.00 C ATOM 646 C ALA A 45 5.685 12.701 1.303 1.00 0.00 C ATOM 647 O ALA A 45 5.633 12.279 0.147 1.00 0.00 O ATOM 648 CB ALA A 45 5.847 10.922 3.050 1.00 0.00 C ATOM 0 H ALA A 45 3.638 11.315 0.937 1.00 0.00 H new ATOM 0 HA ALA A 45 4.697 12.718 3.194 1.00 0.00 H new ATOM 0 HB1 ALA A 45 6.769 11.385 3.402 1.00 0.00 H new ATOM 0 HB2 ALA A 45 5.332 10.456 3.890 1.00 0.00 H new ATOM 0 HB3 ALA A 45 6.083 10.164 2.303 1.00 0.00 H new ATOM 654 N ALA A 46 6.365 13.791 1.648 1.00 0.00 N ATOM 655 CA ALA A 46 7.107 14.574 0.666 1.00 0.00 C ATOM 656 C ALA A 46 8.580 14.662 1.036 1.00 0.00 C ATOM 657 O ALA A 46 9.046 15.685 1.538 1.00 0.00 O ATOM 658 CB ALA A 46 6.508 15.966 0.537 1.00 0.00 C ATOM 0 H ALA A 46 6.417 14.152 2.601 1.00 0.00 H new ATOM 0 HA ALA A 46 7.031 14.069 -0.297 1.00 0.00 H new ATOM 0 HB1 ALA A 46 7.072 16.538 -0.199 1.00 0.00 H new ATOM 0 HB2 ALA A 46 5.469 15.887 0.216 1.00 0.00 H new ATOM 0 HB3 ALA A 46 6.552 16.472 1.501 1.00 0.00 H new ATOM 664 N THR A 47 9.307 13.580 0.785 1.00 0.00 N ATOM 665 CA THR A 47 10.729 13.533 1.094 1.00 0.00 C ATOM 666 C THR A 47 11.367 12.259 0.544 1.00 0.00 C ATOM 667 O THR A 47 12.491 12.285 0.043 1.00 0.00 O ATOM 668 CB THR A 47 10.941 13.633 2.607 1.00 0.00 C ATOM 669 OG1 THR A 47 12.210 13.120 2.975 1.00 0.00 O ATOM 670 CG2 THR A 47 9.894 12.895 3.415 1.00 0.00 C ATOM 0 H THR A 47 8.936 12.726 0.369 1.00 0.00 H new ATOM 0 HA THR A 47 11.214 14.383 0.614 1.00 0.00 H new ATOM 0 HB THR A 47 10.865 14.696 2.834 1.00 0.00 H new ATOM 0 HG1 THR A 47 12.324 13.195 3.945 1.00 0.00 H new ATOM 0 HG21 THR A 47 10.107 13.009 4.478 1.00 0.00 H new ATOM 0 HG22 THR A 47 8.909 13.307 3.196 1.00 0.00 H new ATOM 0 HG23 THR A 47 9.911 11.837 3.153 1.00 0.00 H new ATOM 678 N CYS A 48 10.642 11.148 0.632 1.00 0.00 N ATOM 679 CA CYS A 48 11.137 9.869 0.133 1.00 0.00 C ATOM 680 C CYS A 48 12.436 9.464 0.829 1.00 0.00 C ATOM 681 O CYS A 48 13.426 9.139 0.171 1.00 0.00 O ATOM 682 CB CYS A 48 11.360 9.939 -1.381 1.00 0.00 C ATOM 683 SG CYS A 48 10.037 10.798 -2.296 1.00 0.00 S ATOM 0 H CYS A 48 9.710 11.107 1.044 1.00 0.00 H new ATOM 0 HA CYS A 48 10.382 9.114 0.353 1.00 0.00 H new ATOM 0 HB2 CYS A 48 12.306 10.444 -1.574 1.00 0.00 H new ATOM 0 HB3 CYS A 48 11.455 8.925 -1.770 1.00 0.00 H new ATOM 688 N PRO A 49 12.447 9.458 2.172 1.00 0.00 N ATOM 689 CA PRO A 49 13.628 9.067 2.943 1.00 0.00 C ATOM 690 C PRO A 49 13.878 7.564 2.863 1.00 0.00 C ATOM 691 O PRO A 49 14.921 7.071 3.291 1.00 0.00 O ATOM 692 CB PRO A 49 13.269 9.476 4.372 1.00 0.00 C ATOM 693 CG PRO A 49 11.781 9.422 4.416 1.00 0.00 C ATOM 694 CD PRO A 49 11.308 9.808 3.040 1.00 0.00 C ATOM 0 HA PRO A 49 14.540 9.535 2.574 1.00 0.00 H new ATOM 0 HB2 PRO A 49 13.712 8.798 5.101 1.00 0.00 H new ATOM 0 HB3 PRO A 49 13.636 10.476 4.602 1.00 0.00 H new ATOM 0 HG2 PRO A 49 11.435 8.423 4.681 1.00 0.00 H new ATOM 0 HG3 PRO A 49 11.388 10.105 5.169 1.00 0.00 H new ATOM 0 HD2 PRO A 49 10.407 9.263 2.758 1.00 0.00 H new ATOM 0 HD3 PRO A 49 11.070 10.870 2.981 1.00 0.00 H new ATOM 702 N SER A 50 12.907 6.845 2.304 1.00 0.00 N ATOM 703 CA SER A 50 13.000 5.401 2.152 1.00 0.00 C ATOM 704 C SER A 50 14.262 5.008 1.390 1.00 0.00 C ATOM 705 O SER A 50 14.651 5.671 0.428 1.00 0.00 O ATOM 706 CB SER A 50 11.763 4.880 1.418 1.00 0.00 C ATOM 707 OG SER A 50 11.617 3.481 1.588 1.00 0.00 O ATOM 0 H SER A 50 12.040 7.247 1.947 1.00 0.00 H new ATOM 0 HA SER A 50 13.051 4.954 3.145 1.00 0.00 H new ATOM 0 HB2 SER A 50 10.874 5.389 1.791 1.00 0.00 H new ATOM 0 HB3 SER A 50 11.842 5.114 0.356 1.00 0.00 H new ATOM 0 HG SER A 50 10.818 3.175 1.110 1.00 0.00 H new ATOM 713 N LYS A 51 14.896 3.927 1.827 1.00 0.00 N ATOM 714 CA LYS A 51 16.114 3.441 1.187 1.00 0.00 C ATOM 715 C LYS A 51 16.468 2.047 1.692 1.00 0.00 C ATOM 716 O LYS A 51 17.642 1.697 1.812 1.00 0.00 O ATOM 717 CB LYS A 51 17.274 4.404 1.452 1.00 0.00 C ATOM 718 CG LYS A 51 17.543 4.637 2.930 1.00 0.00 C ATOM 719 CD LYS A 51 17.972 6.071 3.199 1.00 0.00 C ATOM 720 CE LYS A 51 19.034 6.143 4.286 1.00 0.00 C ATOM 721 NZ LYS A 51 18.706 7.167 5.316 1.00 0.00 N ATOM 0 H LYS A 51 14.587 3.369 2.623 1.00 0.00 H new ATOM 0 HA LYS A 51 15.937 3.387 0.113 1.00 0.00 H new ATOM 0 HB2 LYS A 51 18.176 4.011 0.984 1.00 0.00 H new ATOM 0 HB3 LYS A 51 17.058 5.360 0.975 1.00 0.00 H new ATOM 0 HG2 LYS A 51 16.645 4.411 3.504 1.00 0.00 H new ATOM 0 HG3 LYS A 51 18.320 3.953 3.272 1.00 0.00 H new ATOM 0 HD2 LYS A 51 18.359 6.514 2.281 1.00 0.00 H new ATOM 0 HD3 LYS A 51 17.105 6.661 3.497 1.00 0.00 H new ATOM 0 HE2 LYS A 51 19.133 5.168 4.762 1.00 0.00 H new ATOM 0 HE3 LYS A 51 19.999 6.377 3.836 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 19.454 7.185 6.038 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 18.637 8.102 4.866 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 17.798 6.930 5.764 1.00 0.00 H new ATOM 735 N LYS A 52 15.442 1.257 1.990 1.00 0.00 N ATOM 736 CA LYS A 52 15.638 -0.101 2.486 1.00 0.00 C ATOM 737 C LYS A 52 15.897 -1.065 1.330 1.00 0.00 C ATOM 738 O LYS A 52 15.542 -0.781 0.186 1.00 0.00 O ATOM 739 CB LYS A 52 14.413 -0.559 3.286 1.00 0.00 C ATOM 740 CG LYS A 52 13.680 0.573 3.988 1.00 0.00 C ATOM 741 CD LYS A 52 13.188 0.154 5.365 1.00 0.00 C ATOM 742 CE LYS A 52 11.820 0.744 5.671 1.00 0.00 C ATOM 743 NZ LYS A 52 11.737 2.182 5.297 1.00 0.00 N ATOM 0 H LYS A 52 14.465 1.534 1.897 1.00 0.00 H new ATOM 0 HA LYS A 52 16.509 -0.102 3.142 1.00 0.00 H new ATOM 0 HB2 LYS A 52 13.721 -1.066 2.614 1.00 0.00 H new ATOM 0 HB3 LYS A 52 14.729 -1.291 4.029 1.00 0.00 H new ATOM 0 HG2 LYS A 52 14.344 1.432 4.084 1.00 0.00 H new ATOM 0 HG3 LYS A 52 12.833 0.891 3.380 1.00 0.00 H new ATOM 0 HD2 LYS A 52 13.137 -0.933 5.419 1.00 0.00 H new ATOM 0 HD3 LYS A 52 13.903 0.477 6.122 1.00 0.00 H new ATOM 0 HE2 LYS A 52 11.055 0.185 5.132 1.00 0.00 H new ATOM 0 HE3 LYS A 52 11.607 0.633 6.734 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 11.018 2.652 5.883 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 12.660 2.635 5.452 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 11.474 2.265 4.294 1.00 0.00 H new ATOM 757 N PRO A 53 16.520 -2.222 1.612 1.00 0.00 N ATOM 758 CA PRO A 53 16.821 -3.225 0.587 1.00 0.00 C ATOM 759 C PRO A 53 15.571 -3.673 -0.163 1.00 0.00 C ATOM 760 O PRO A 53 15.394 -3.355 -1.339 1.00 0.00 O ATOM 761 CB PRO A 53 17.423 -4.396 1.378 1.00 0.00 C ATOM 762 CG PRO A 53 17.068 -4.138 2.803 1.00 0.00 C ATOM 763 CD PRO A 53 16.979 -2.647 2.944 1.00 0.00 C ATOM 0 HA PRO A 53 17.491 -2.832 -0.178 1.00 0.00 H new ATOM 0 HB2 PRO A 53 17.017 -5.349 1.039 1.00 0.00 H new ATOM 0 HB3 PRO A 53 18.504 -4.445 1.245 1.00 0.00 H new ATOM 0 HG2 PRO A 53 16.121 -4.611 3.061 1.00 0.00 H new ATOM 0 HG3 PRO A 53 17.823 -4.549 3.474 1.00 0.00 H new ATOM 0 HD2 PRO A 53 16.278 -2.356 3.726 1.00 0.00 H new ATOM 0 HD3 PRO A 53 17.943 -2.206 3.200 1.00 0.00 H new ATOM 771 N TYR A 54 14.709 -4.417 0.523 1.00 0.00 N ATOM 772 CA TYR A 54 13.469 -4.912 -0.088 1.00 0.00 C ATOM 773 C TYR A 54 12.477 -3.774 -0.320 1.00 0.00 C ATOM 774 O TYR A 54 12.359 -3.261 -1.433 1.00 0.00 O ATOM 775 CB TYR A 54 12.841 -5.994 0.800 1.00 0.00 C ATOM 776 CG TYR A 54 13.604 -6.183 2.081 1.00 0.00 C ATOM 777 CD1 TYR A 54 14.707 -7.019 2.125 1.00 0.00 C ATOM 778 CD2 TYR A 54 13.262 -5.479 3.224 1.00 0.00 C ATOM 779 CE1 TYR A 54 15.445 -7.160 3.278 1.00 0.00 C ATOM 780 CE2 TYR A 54 13.996 -5.606 4.381 1.00 0.00 C ATOM 781 CZ TYR A 54 15.089 -6.449 4.407 1.00 0.00 C ATOM 782 OH TYR A 54 15.826 -6.580 5.562 1.00 0.00 O ATOM 0 H TYR A 54 14.840 -4.692 1.496 1.00 0.00 H new ATOM 0 HA TYR A 54 13.715 -5.345 -1.057 1.00 0.00 H new ATOM 0 HB2 TYR A 54 11.810 -5.723 1.028 1.00 0.00 H new ATOM 0 HB3 TYR A 54 12.809 -6.937 0.255 1.00 0.00 H new ATOM 0 HD1 TYR A 54 14.993 -7.569 1.241 1.00 0.00 H new ATOM 0 HD2 TYR A 54 12.406 -4.820 3.207 1.00 0.00 H new ATOM 0 HE1 TYR A 54 16.297 -7.823 3.300 1.00 0.00 H new ATOM 0 HE2 TYR A 54 13.719 -5.049 5.264 1.00 0.00 H new ATOM 0 HH TYR A 54 15.442 -6.011 6.261 1.00 0.00 H new ATOM 838 N THR A 58 7.837 4.057 -3.497 1.00 0.00 N ATOM 839 CA THR A 58 8.615 4.843 -4.447 1.00 0.00 C ATOM 840 C THR A 58 8.075 6.269 -4.545 1.00 0.00 C ATOM 841 O THR A 58 8.326 6.971 -5.525 1.00 0.00 O ATOM 842 CB THR A 58 8.596 4.182 -5.825 1.00 0.00 C ATOM 843 OG1 THR A 58 9.227 5.010 -6.786 1.00 0.00 O ATOM 844 CG2 THR A 58 7.199 3.881 -6.325 1.00 0.00 C ATOM 0 HA THR A 58 9.643 4.887 -4.088 1.00 0.00 H new ATOM 0 HB THR A 58 9.131 3.240 -5.702 1.00 0.00 H new ATOM 0 HG1 THR A 58 9.111 5.950 -6.535 1.00 0.00 H new ATOM 0 HG21 THR A 58 7.257 3.413 -7.308 1.00 0.00 H new ATOM 0 HG22 THR A 58 6.702 3.205 -5.630 1.00 0.00 H new ATOM 0 HG23 THR A 58 6.631 4.808 -6.398 1.00 0.00 H new ATOM 852 N CYS A 59 7.332 6.691 -3.523 1.00 0.00 N ATOM 853 CA CYS A 59 6.756 8.031 -3.493 1.00 0.00 C ATOM 854 C CYS A 59 5.781 8.232 -4.648 1.00 0.00 C ATOM 855 O CYS A 59 6.135 8.049 -5.813 1.00 0.00 O ATOM 856 CB CYS A 59 7.862 9.087 -3.544 1.00 0.00 C ATOM 857 SG CYS A 59 8.380 9.695 -1.906 1.00 0.00 S ATOM 0 H CYS A 59 7.116 6.122 -2.705 1.00 0.00 H new ATOM 0 HA CYS A 59 6.205 8.142 -2.559 1.00 0.00 H new ATOM 0 HB2 CYS A 59 8.728 8.667 -4.055 1.00 0.00 H new ATOM 0 HB3 CYS A 59 7.517 9.931 -4.142 1.00 0.00 H new ATOM 862 N CYS A 60 4.548 8.603 -4.316 1.00 0.00 N ATOM 863 CA CYS A 60 3.521 8.821 -5.325 1.00 0.00 C ATOM 864 C CYS A 60 3.600 10.236 -5.893 1.00 0.00 C ATOM 865 O CYS A 60 3.669 10.424 -7.108 1.00 0.00 O ATOM 866 CB CYS A 60 2.141 8.561 -4.724 1.00 0.00 C ATOM 867 SG CYS A 60 0.861 8.145 -5.954 1.00 0.00 S ATOM 0 H CYS A 60 4.238 8.758 -3.357 1.00 0.00 H new ATOM 0 HA CYS A 60 3.689 8.124 -6.146 1.00 0.00 H new ATOM 0 HB2 CYS A 60 2.217 7.746 -4.005 1.00 0.00 H new ATOM 0 HB3 CYS A 60 1.825 9.445 -4.171 1.00 0.00 H new ATOM 872 N SER A 61 3.596 11.229 -5.009 1.00 0.00 N ATOM 873 CA SER A 61 3.675 12.628 -5.424 1.00 0.00 C ATOM 874 C SER A 61 2.601 12.962 -6.458 1.00 0.00 C ATOM 875 O SER A 61 2.759 12.676 -7.644 1.00 0.00 O ATOM 876 CB SER A 61 5.063 12.935 -5.992 1.00 0.00 C ATOM 877 OG SER A 61 5.954 11.855 -5.778 1.00 0.00 O ATOM 0 H SER A 61 3.539 11.092 -4.000 1.00 0.00 H new ATOM 0 HA SER A 61 3.503 13.248 -4.544 1.00 0.00 H new ATOM 0 HB2 SER A 61 4.985 13.139 -7.060 1.00 0.00 H new ATOM 0 HB3 SER A 61 5.460 13.836 -5.523 1.00 0.00 H new ATOM 0 HG SER A 61 6.832 12.077 -6.152 1.00 0.00 H new ATOM 883 N THR A 62 1.516 13.577 -5.993 1.00 0.00 N ATOM 884 CA THR A 62 0.401 13.970 -6.856 1.00 0.00 C ATOM 885 C THR A 62 0.081 12.898 -7.898 1.00 0.00 C ATOM 886 O THR A 62 0.712 12.843 -8.954 1.00 0.00 O ATOM 887 CB THR A 62 0.716 15.293 -7.556 1.00 0.00 C ATOM 888 OG1 THR A 62 1.792 15.136 -8.463 1.00 0.00 O ATOM 889 CG2 THR A 62 1.082 16.407 -6.598 1.00 0.00 C ATOM 0 H THR A 62 1.384 13.817 -5.011 1.00 0.00 H new ATOM 0 HA THR A 62 -0.476 14.091 -6.220 1.00 0.00 H new ATOM 0 HB THR A 62 -0.202 15.570 -8.075 1.00 0.00 H new ATOM 0 HG1 THR A 62 1.875 14.192 -8.712 1.00 0.00 H new ATOM 0 HG21 THR A 62 1.293 17.316 -7.161 1.00 0.00 H new ATOM 0 HG22 THR A 62 0.252 16.587 -5.915 1.00 0.00 H new ATOM 0 HG23 THR A 62 1.965 16.120 -6.027 1.00 0.00 H new ATOM 897 N ASP A 63 -0.906 12.052 -7.605 1.00 0.00 N ATOM 898 CA ASP A 63 -1.293 10.996 -8.541 1.00 0.00 C ATOM 899 C ASP A 63 -2.417 10.105 -8.002 1.00 0.00 C ATOM 900 O ASP A 63 -2.998 9.327 -8.758 1.00 0.00 O ATOM 901 CB ASP A 63 -0.081 10.131 -8.894 1.00 0.00 C ATOM 902 CG ASP A 63 0.024 9.863 -10.382 1.00 0.00 C ATOM 903 OD1 ASP A 63 -1.030 9.687 -11.031 1.00 0.00 O ATOM 904 OD2 ASP A 63 1.160 9.828 -10.901 1.00 0.00 O ATOM 0 H ASP A 63 -1.446 12.075 -6.740 1.00 0.00 H new ATOM 0 HA ASP A 63 -1.672 11.495 -9.433 1.00 0.00 H new ATOM 0 HB2 ASP A 63 0.828 10.627 -8.552 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -0.147 9.183 -8.361 1.00 0.00 H new ATOM 909 N LYS A 64 -2.715 10.200 -6.704 1.00 0.00 N ATOM 910 CA LYS A 64 -3.766 9.378 -6.098 1.00 0.00 C ATOM 911 C LYS A 64 -3.630 7.918 -6.528 1.00 0.00 C ATOM 912 O LYS A 64 -4.625 7.204 -6.655 1.00 0.00 O ATOM 913 CB LYS A 64 -5.155 9.911 -6.465 1.00 0.00 C ATOM 914 CG LYS A 64 -5.473 9.837 -7.951 1.00 0.00 C ATOM 915 CD LYS A 64 -6.933 10.164 -8.229 1.00 0.00 C ATOM 916 CE LYS A 64 -7.701 8.940 -8.705 1.00 0.00 C ATOM 917 NZ LYS A 64 -7.091 8.342 -9.925 1.00 0.00 N ATOM 0 H LYS A 64 -2.247 10.833 -6.056 1.00 0.00 H new ATOM 0 HA LYS A 64 -3.650 9.432 -5.016 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -5.907 9.346 -5.914 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -5.233 10.948 -6.138 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -4.834 10.532 -8.495 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -5.246 8.838 -8.323 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -7.397 10.556 -7.324 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -6.993 10.948 -8.984 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -7.727 8.195 -7.909 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -8.734 9.218 -8.914 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -7.836 7.919 -10.514 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -6.600 9.082 -10.466 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -6.410 7.607 -9.648 1.00 0.00 H new ATOM 931 N CYS A 65 -2.382 7.500 -6.754 1.00 0.00 N ATOM 932 CA CYS A 65 -2.047 6.132 -7.180 1.00 0.00 C ATOM 933 C CYS A 65 -3.189 5.144 -6.941 1.00 0.00 C ATOM 934 O CYS A 65 -3.756 4.597 -7.888 1.00 0.00 O ATOM 935 CB CYS A 65 -0.781 5.632 -6.462 1.00 0.00 C ATOM 936 SG CYS A 65 -0.216 6.668 -5.066 1.00 0.00 S ATOM 0 H CYS A 65 -1.567 8.104 -6.647 1.00 0.00 H new ATOM 0 HA CYS A 65 -1.868 6.181 -8.254 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -0.967 4.623 -6.093 1.00 0.00 H new ATOM 0 HB3 CYS A 65 0.026 5.561 -7.191 1.00 0.00 H new ATOM 941 N ASN A 66 -3.516 4.918 -5.673 1.00 0.00 N ATOM 942 CA ASN A 66 -4.586 3.995 -5.300 1.00 0.00 C ATOM 943 C ASN A 66 -4.135 2.541 -5.429 1.00 0.00 C ATOM 944 O ASN A 66 -4.251 1.940 -6.497 1.00 0.00 O ATOM 945 CB ASN A 66 -5.830 4.228 -6.163 1.00 0.00 C ATOM 946 CG ASN A 66 -7.084 3.625 -5.556 1.00 0.00 C ATOM 947 OD1 ASN A 66 -7.897 3.022 -6.257 1.00 0.00 O ATOM 948 ND2 ASN A 66 -7.249 3.783 -4.247 1.00 0.00 N ATOM 0 H ASN A 66 -3.053 5.364 -4.881 1.00 0.00 H new ATOM 0 HA ASN A 66 -4.835 4.189 -4.257 1.00 0.00 H new ATOM 0 HB2 ASN A 66 -5.977 5.299 -6.301 1.00 0.00 H new ATOM 0 HB3 ASN A 66 -5.667 3.799 -7.152 1.00 0.00 H new ATOM 0 HD21 ASN A 66 -8.074 3.398 -3.787 1.00 0.00 H new ATOM 0 HD22 ASN A 66 -6.551 4.290 -3.702 1.00 0.00 H new ATOM 955 N PRO A 67 -3.614 1.954 -4.336 1.00 0.00 N ATOM 956 CA PRO A 67 -3.148 0.564 -4.328 1.00 0.00 C ATOM 957 C PRO A 67 -4.301 -0.429 -4.444 1.00 0.00 C ATOM 958 O PRO A 67 -5.445 -0.042 -4.681 1.00 0.00 O ATOM 959 CB PRO A 67 -2.450 0.413 -2.966 1.00 0.00 C ATOM 960 CG PRO A 67 -2.318 1.797 -2.422 1.00 0.00 C ATOM 961 CD PRO A 67 -3.439 2.591 -3.025 1.00 0.00 C ATOM 0 HA PRO A 67 -2.495 0.354 -5.175 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -3.034 -0.217 -2.295 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -1.474 -0.059 -3.077 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -2.383 1.796 -1.334 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -1.351 2.228 -2.683 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -4.346 2.534 -2.423 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -3.184 3.647 -3.118 1.00 0.00 H new ATOM 969 N HIS A 68 -3.992 -1.712 -4.272 1.00 0.00 N ATOM 970 CA HIS A 68 -5.003 -2.763 -4.353 1.00 0.00 C ATOM 971 C HIS A 68 -4.366 -4.143 -4.198 1.00 0.00 C ATOM 972 O HIS A 68 -3.169 -4.312 -4.423 1.00 0.00 O ATOM 973 CB HIS A 68 -5.753 -2.682 -5.685 1.00 0.00 C ATOM 974 CG HIS A 68 -4.851 -2.582 -6.876 1.00 0.00 C ATOM 975 ND1 HIS A 68 -4.619 -3.636 -7.735 1.00 0.00 N ATOM 976 CD2 HIS A 68 -4.122 -1.544 -7.351 1.00 0.00 C ATOM 977 CE1 HIS A 68 -3.786 -3.251 -8.686 1.00 0.00 C ATOM 978 NE2 HIS A 68 -3.471 -1.987 -8.476 1.00 0.00 N ATOM 0 H HIS A 68 -3.049 -2.049 -4.076 1.00 0.00 H new ATOM 0 HA HIS A 68 -5.711 -2.614 -3.538 1.00 0.00 H new ATOM 0 HB2 HIS A 68 -6.384 -3.564 -5.791 1.00 0.00 H new ATOM 0 HB3 HIS A 68 -6.415 -1.816 -5.667 1.00 0.00 H new ATOM 0 HD2 HIS A 68 -4.064 -0.553 -6.925 1.00 0.00 H new ATOM 0 HE1 HIS A 68 -3.425 -3.866 -9.497 1.00 0.00 H new ATOM 0 HE2 HIS A 68 -2.845 -1.429 -9.056 1.00 0.00 H new ATOM 987 N PRO A 69 -5.166 -5.154 -3.812 1.00 0.00 N ATOM 988 CA PRO A 69 -4.673 -6.525 -3.630 1.00 0.00 C ATOM 989 C PRO A 69 -3.988 -7.060 -4.882 1.00 0.00 C ATOM 990 O PRO A 69 -4.485 -6.882 -5.994 1.00 0.00 O ATOM 991 CB PRO A 69 -5.943 -7.331 -3.338 1.00 0.00 C ATOM 992 CG PRO A 69 -6.928 -6.336 -2.832 1.00 0.00 C ATOM 993 CD PRO A 69 -6.608 -5.041 -3.526 1.00 0.00 C ATOM 0 HA PRO A 69 -3.924 -6.584 -2.840 1.00 0.00 H new ATOM 0 HB2 PRO A 69 -6.310 -7.827 -4.237 1.00 0.00 H new ATOM 0 HB3 PRO A 69 -5.754 -8.110 -2.599 1.00 0.00 H new ATOM 0 HG2 PRO A 69 -7.948 -6.653 -3.049 1.00 0.00 H new ATOM 0 HG3 PRO A 69 -6.851 -6.227 -1.750 1.00 0.00 H new ATOM 0 HD2 PRO A 69 -7.191 -4.920 -4.439 1.00 0.00 H new ATOM 0 HD3 PRO A 69 -6.826 -4.181 -2.893 1.00 0.00 H new ATOM 1001 N LYS A 70 -2.847 -7.720 -4.700 1.00 0.00 N ATOM 1002 CA LYS A 70 -2.108 -8.278 -5.816 1.00 0.00 C ATOM 1003 C LYS A 70 -2.516 -9.730 -6.053 1.00 0.00 C ATOM 1004 O LYS A 70 -2.843 -10.112 -7.176 1.00 0.00 O ATOM 1005 CB LYS A 70 -0.603 -8.158 -5.548 1.00 0.00 C ATOM 1006 CG LYS A 70 0.257 -9.126 -6.338 1.00 0.00 C ATOM 1007 CD LYS A 70 0.629 -8.563 -7.700 1.00 0.00 C ATOM 1008 CE LYS A 70 -0.605 -8.280 -8.542 1.00 0.00 C ATOM 1009 NZ LYS A 70 -0.269 -8.103 -9.981 1.00 0.00 N ATOM 0 H LYS A 70 -2.419 -7.879 -3.788 1.00 0.00 H new ATOM 0 HA LYS A 70 -2.343 -7.718 -6.721 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -0.286 -7.140 -5.777 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -0.423 -8.316 -4.485 1.00 0.00 H new ATOM 0 HG2 LYS A 70 1.164 -9.349 -5.776 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -0.278 -10.067 -6.467 1.00 0.00 H new ATOM 0 HD2 LYS A 70 1.201 -7.644 -7.571 1.00 0.00 H new ATOM 0 HD3 LYS A 70 1.274 -9.269 -8.223 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -1.314 -9.101 -8.433 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -1.098 -7.381 -8.172 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -1.138 -7.912 -10.519 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 0.388 -7.304 -10.088 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 0.179 -8.970 -10.342 1.00 0.00 H new ATOM 1023 N GLN A 71 -2.503 -10.540 -4.994 1.00 0.00 N ATOM 1024 CA GLN A 71 -2.882 -11.946 -5.117 1.00 0.00 C ATOM 1025 C GLN A 71 -4.402 -12.100 -5.186 1.00 0.00 C ATOM 1026 O GLN A 71 -5.001 -12.821 -4.386 1.00 0.00 O ATOM 1027 CB GLN A 71 -2.328 -12.754 -3.942 1.00 0.00 C ATOM 1028 CG GLN A 71 -2.272 -14.250 -4.209 1.00 0.00 C ATOM 1029 CD GLN A 71 -1.486 -14.587 -5.460 1.00 0.00 C ATOM 1030 OE1 GLN A 71 -0.486 -13.940 -5.772 1.00 0.00 O ATOM 1031 NE2 GLN A 71 -1.935 -15.604 -6.186 1.00 0.00 N ATOM 0 H GLN A 71 -2.237 -10.251 -4.053 1.00 0.00 H new ATOM 0 HA GLN A 71 -2.454 -12.329 -6.044 1.00 0.00 H new ATOM 0 HB2 GLN A 71 -1.325 -12.397 -3.706 1.00 0.00 H new ATOM 0 HB3 GLN A 71 -2.946 -12.573 -3.063 1.00 0.00 H new ATOM 0 HG2 GLN A 71 -1.820 -14.752 -3.354 1.00 0.00 H new ATOM 0 HG3 GLN A 71 -3.286 -14.637 -4.306 1.00 0.00 H new ATOM 0 HE21 GLN A 71 -2.768 -16.113 -5.890 1.00 0.00 H new ATOM 0 HE22 GLN A 71 -1.447 -15.876 -7.039 1.00 0.00 H new ATOM 1301 N CYS B 192 -9.032 -6.082 1.587 1.00 0.00 N ATOM 1302 CA CYS B 192 -10.090 -6.967 1.111 1.00 0.00 C ATOM 1303 C CYS B 192 -11.342 -6.209 0.796 1.00 0.00 C ATOM 1304 O CYS B 192 -11.509 -5.047 1.166 1.00 0.00 O ATOM 1305 CB CYS B 192 -10.439 -8.029 2.179 1.00 0.00 C ATOM 1306 SG CYS B 192 -12.224 -8.521 2.332 1.00 0.00 S ATOM 0 HA CYS B 192 -9.712 -7.444 0.207 1.00 0.00 H new ATOM 0 HB2 CYS B 192 -9.858 -8.926 1.966 1.00 0.00 H new ATOM 0 HB3 CYS B 192 -10.107 -7.656 3.148 1.00 0.00 H new ATOM 1311 N CYS B 193 -12.265 -6.942 0.216 1.00 0.00 N ATOM 1312 CA CYS B 193 -13.584 -6.429 -0.044 1.00 0.00 C ATOM 1313 C CYS B 193 -13.550 -5.001 -0.595 1.00 0.00 C ATOM 1314 O CYS B 193 -13.733 -4.037 0.148 1.00 0.00 O ATOM 1315 CB CYS B 193 -14.353 -6.494 1.285 1.00 0.00 C ATOM 1316 SG CYS B 193 -13.295 -6.823 2.767 1.00 0.00 S ATOM 0 H CYS B 193 -12.120 -7.905 -0.086 1.00 0.00 H new ATOM 0 HA CYS B 193 -14.075 -7.027 -0.812 1.00 0.00 H new ATOM 0 HB2 CYS B 193 -14.880 -5.551 1.432 1.00 0.00 H new ATOM 0 HB3 CYS B 193 -15.111 -7.275 1.214 1.00 0.00 H new ATOM 1321 N PRO B 194 -13.312 -4.851 -1.909 1.00 0.00 N ATOM 1322 CA PRO B 194 -13.250 -3.546 -2.564 1.00 0.00 C ATOM 1323 C PRO B 194 -14.622 -3.042 -3.010 1.00 0.00 C ATOM 1324 O PRO B 194 -14.734 -2.322 -4.002 1.00 0.00 O ATOM 1325 CB PRO B 194 -12.367 -3.831 -3.774 1.00 0.00 C ATOM 1326 CG PRO B 194 -12.680 -5.244 -4.142 1.00 0.00 C ATOM 1327 CD PRO B 194 -13.075 -5.950 -2.866 1.00 0.00 C ATOM 0 HA PRO B 194 -12.875 -2.766 -1.901 1.00 0.00 H new ATOM 0 HB2 PRO B 194 -12.587 -3.149 -4.595 1.00 0.00 H new ATOM 0 HB3 PRO B 194 -11.311 -3.709 -3.532 1.00 0.00 H new ATOM 0 HG2 PRO B 194 -13.489 -5.283 -4.872 1.00 0.00 H new ATOM 0 HG3 PRO B 194 -11.815 -5.725 -4.598 1.00 0.00 H new ATOM 0 HD2 PRO B 194 -13.969 -6.557 -3.006 1.00 0.00 H new ATOM 0 HD3 PRO B 194 -12.287 -6.618 -2.519 1.00 0.00 H new ATOM 1335 N ASP B 195 -15.661 -3.423 -2.274 1.00 0.00 N ATOM 1336 CA ASP B 195 -17.021 -3.009 -2.596 1.00 0.00 C ATOM 1337 C ASP B 195 -17.943 -3.205 -1.394 1.00 0.00 C ATOM 1338 O ASP B 195 -18.789 -4.099 -1.386 1.00 0.00 O ATOM 1339 CB ASP B 195 -17.549 -3.801 -3.794 1.00 0.00 C ATOM 1340 CG ASP B 195 -18.492 -2.983 -4.655 1.00 0.00 C ATOM 1341 OD1 ASP B 195 -19.544 -2.551 -4.139 1.00 0.00 O ATOM 1342 OD2 ASP B 195 -18.180 -2.777 -5.846 1.00 0.00 O ATOM 0 H ASP B 195 -15.586 -4.019 -1.449 1.00 0.00 H new ATOM 0 HA ASP B 195 -17.003 -1.950 -2.852 1.00 0.00 H new ATOM 0 HB2 ASP B 195 -16.709 -4.141 -4.400 1.00 0.00 H new ATOM 0 HB3 ASP B 195 -18.066 -4.692 -3.438 1.00 0.00 H new ATOM 1347 N THR B 196 -17.769 -2.363 -0.381 1.00 0.00 N ATOM 1348 CA THR B 196 -18.582 -2.444 0.827 1.00 0.00 C ATOM 1349 C THR B 196 -18.897 -1.066 1.392 1.00 0.00 C ATOM 1350 O THR B 196 -18.810 -0.855 2.603 1.00 0.00 O ATOM 1351 CB THR B 196 -17.870 -3.291 1.884 1.00 0.00 C ATOM 1352 OG1 THR B 196 -16.649 -2.687 2.272 1.00 0.00 O ATOM 1353 CG2 THR B 196 -17.560 -4.697 1.418 1.00 0.00 C ATOM 0 H THR B 196 -17.073 -1.617 -0.372 1.00 0.00 H new ATOM 0 HA THR B 196 -19.527 -2.916 0.557 1.00 0.00 H new ATOM 0 HB THR B 196 -18.565 -3.350 2.721 1.00 0.00 H new ATOM 0 HG1 THR B 196 -16.210 -3.243 2.949 1.00 0.00 H new ATOM 0 HG21 THR B 196 -17.056 -5.242 2.216 1.00 0.00 H new ATOM 0 HG22 THR B 196 -18.488 -5.208 1.160 1.00 0.00 H new ATOM 0 HG23 THR B 196 -16.913 -4.656 0.542 1.00 0.00 H new ATOM 1361 N PRO B 197 -19.350 -0.116 0.545 1.00 0.00 N ATOM 1362 CA PRO B 197 -19.757 1.201 1.019 1.00 0.00 C ATOM 1363 C PRO B 197 -21.103 1.073 1.727 1.00 0.00 C ATOM 1364 O PRO B 197 -21.798 2.056 1.986 1.00 0.00 O ATOM 1365 CB PRO B 197 -19.891 2.044 -0.260 1.00 0.00 C ATOM 1366 CG PRO B 197 -19.486 1.154 -1.393 1.00 0.00 C ATOM 1367 CD PRO B 197 -19.583 -0.262 -0.896 1.00 0.00 C ATOM 0 HA PRO B 197 -19.056 1.648 1.724 1.00 0.00 H new ATOM 0 HB2 PRO B 197 -20.915 2.396 -0.388 1.00 0.00 H new ATOM 0 HB3 PRO B 197 -19.254 2.927 -0.212 1.00 0.00 H new ATOM 0 HG2 PRO B 197 -20.137 1.306 -2.254 1.00 0.00 H new ATOM 0 HG3 PRO B 197 -18.470 1.380 -1.717 1.00 0.00 H new ATOM 0 HD2 PRO B 197 -20.559 -0.699 -1.106 1.00 0.00 H new ATOM 0 HD3 PRO B 197 -18.839 -0.907 -1.363 1.00 0.00 H new ATOM 1375 N TYR B 198 -21.451 -0.184 2.004 1.00 0.00 N ATOM 1376 CA TYR B 198 -22.687 -0.562 2.646 1.00 0.00 C ATOM 1377 C TYR B 198 -22.614 -0.352 4.156 1.00 0.00 C ATOM 1378 O TYR B 198 -23.211 0.629 4.647 1.00 0.00 O ATOM 1379 CB TYR B 198 -22.936 -2.038 2.325 1.00 0.00 C ATOM 1380 CG TYR B 198 -24.283 -2.549 2.787 1.00 0.00 C ATOM 1381 CD1 TYR B 198 -25.455 -2.133 2.167 1.00 0.00 C ATOM 1382 CD2 TYR B 198 -24.382 -3.448 3.841 1.00 0.00 C ATOM 1383 CE1 TYR B 198 -26.687 -2.598 2.586 1.00 0.00 C ATOM 1384 CE2 TYR B 198 -25.611 -3.917 4.265 1.00 0.00 C ATOM 1385 CZ TYR B 198 -26.760 -3.489 3.635 1.00 0.00 C ATOM 1386 OH TYR B 198 -27.985 -3.954 4.054 1.00 0.00 O ATOM 0 H TYR B 198 -20.857 -0.981 1.777 1.00 0.00 H new ATOM 0 HA TYR B 198 -23.503 0.059 2.278 1.00 0.00 H new ATOM 0 HB2 TYR B 198 -22.853 -2.184 1.248 1.00 0.00 H new ATOM 0 HB3 TYR B 198 -22.153 -2.637 2.789 1.00 0.00 H new ATOM 0 HD1 TYR B 198 -25.402 -1.435 1.344 1.00 0.00 H new ATOM 0 HD2 TYR B 198 -23.484 -3.786 4.337 1.00 0.00 H new ATOM 0 HE1 TYR B 198 -27.589 -2.265 2.094 1.00 0.00 H new ATOM 0 HE2 TYR B 198 -25.671 -4.616 5.086 1.00 0.00 H new ATOM 0 HH TYR B 198 -27.861 -4.575 4.802 1.00 0.00 H new