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 38 LYS NZ :NH3+ -146:sc= 0.0125 (180deg=-1.43) USER MOD Set 1.2: A 71 GLN : amide:sc= 0.892 K(o=0.9,f=-17!) USER MOD Set 2.1: A 4 HIS : no HD1:sc= -2.47! C(o=-7.8!,f=-6.2!) USER MOD Set 2.2: A 66 ASN : amide:sc= -5.35! C(o=-7.8!,f=-6.2!) USER MOD Single : A 1 ILE N :NH3+ -126:sc= -0.385 (180deg=-0.929) USER MOD Single : A 5 THR OG1 : rot -131:sc= -1.89! USER MOD Single : A 6 THR OG1 : rot -67:sc= 0.849 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -1.32 K(o=-1.3,f=-3.7!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 72:sc= 1.09 USER MOD Single : A 44 CYS SG : rot 140:sc= -3.29 USER MOD Single : A 47 THR OG1 : rot 180:sc= -0.619 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 LYS NZ :NH3+ -158:sc=-0.000733 (180deg=-0.183) USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 58 THR OG1 : rot -31:sc= -0.187 USER MOD Single : A 61 SER OG : rot -4:sc= 0.686 USER MOD Single : A 62 THR OG1 : rot 22:sc= -1.05! USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 HIS : no HE2:sc= -1.19 X(o=-1.2,f=-1.4) USER MOD Single : A 70 LYS NZ :NH3+ 134:sc= 0.303 (180deg=-2.01) USER MOD Single : B 196 THR OG1 : rot -88:sc= 1.19 USER MOD Single : B 198 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -6.408 15.093 -8.539 1.00 0.00 N ATOM 2 CA ILE A 1 -5.477 13.955 -8.316 1.00 0.00 C ATOM 3 C ILE A 1 -5.704 13.317 -6.946 1.00 0.00 C ATOM 4 O ILE A 1 -6.208 12.198 -6.847 1.00 0.00 O ATOM 5 CB ILE A 1 -4.007 14.409 -8.422 1.00 0.00 C ATOM 6 CG1 ILE A 1 -3.731 15.103 -9.760 1.00 0.00 C ATOM 7 CG2 ILE A 1 -3.082 13.223 -8.249 1.00 0.00 C ATOM 8 CD1 ILE A 1 -4.399 14.441 -10.947 1.00 0.00 C ATOM 0 H1 ILE A 1 -6.924 14.950 -9.430 1.00 0.00 H new ATOM 0 H2 ILE A 1 -7.085 15.147 -7.752 1.00 0.00 H new ATOM 0 H3 ILE A 1 -5.867 15.979 -8.591 1.00 0.00 H new ATOM 0 HA ILE A 1 -5.682 13.219 -9.093 1.00 0.00 H new ATOM 0 HB ILE A 1 -3.820 15.130 -7.626 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -4.068 16.138 -9.697 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -2.655 15.128 -9.929 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -2.047 13.555 -8.326 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -3.247 12.773 -7.270 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -3.285 12.487 -9.026 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -4.155 14.992 -11.856 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -4.044 13.414 -11.038 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -5.479 14.440 -10.803 1.00 0.00 H new ATOM 22 N VAL A 2 -5.336 14.044 -5.891 1.00 0.00 N ATOM 23 CA VAL A 2 -5.501 13.573 -4.513 1.00 0.00 C ATOM 24 C VAL A 2 -5.053 12.115 -4.340 1.00 0.00 C ATOM 25 O VAL A 2 -4.456 11.529 -5.243 1.00 0.00 O ATOM 26 CB VAL A 2 -6.959 13.735 -4.023 1.00 0.00 C ATOM 27 CG1 VAL A 2 -7.085 14.965 -3.139 1.00 0.00 C ATOM 28 CG2 VAL A 2 -7.933 13.821 -5.189 1.00 0.00 C ATOM 0 H VAL A 2 -4.917 14.971 -5.965 1.00 0.00 H new ATOM 0 HA VAL A 2 -4.855 14.202 -3.900 1.00 0.00 H new ATOM 0 HB VAL A 2 -7.214 12.850 -3.440 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -8.116 15.066 -2.802 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -6.429 14.861 -2.275 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -6.800 15.851 -3.706 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -8.948 13.934 -4.808 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -7.681 14.680 -5.811 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -7.869 12.910 -5.785 1.00 0.00 H new ATOM 38 N CYS A 3 -5.325 11.541 -3.161 1.00 0.00 N ATOM 39 CA CYS A 3 -4.927 10.161 -2.861 1.00 0.00 C ATOM 40 C CYS A 3 -5.936 9.496 -1.917 1.00 0.00 C ATOM 41 O CYS A 3 -6.228 10.030 -0.849 1.00 0.00 O ATOM 42 CB CYS A 3 -3.535 10.166 -2.211 1.00 0.00 C ATOM 43 SG CYS A 3 -2.485 8.727 -2.607 1.00 0.00 S ATOM 0 H CYS A 3 -5.818 12.010 -2.401 1.00 0.00 H new ATOM 0 HA CYS A 3 -4.901 9.593 -3.791 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.012 11.072 -2.518 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.657 10.219 -1.129 1.00 0.00 H new ATOM 48 N HIS A 4 -6.468 8.332 -2.318 1.00 0.00 N ATOM 49 CA HIS A 4 -7.453 7.593 -1.505 1.00 0.00 C ATOM 50 C HIS A 4 -7.138 7.670 -0.010 1.00 0.00 C ATOM 51 O HIS A 4 -6.028 8.035 0.380 1.00 0.00 O ATOM 52 CB HIS A 4 -7.528 6.135 -1.955 1.00 0.00 C ATOM 53 CG HIS A 4 -8.590 5.892 -2.983 1.00 0.00 C ATOM 54 ND1 HIS A 4 -9.835 5.386 -2.675 1.00 0.00 N ATOM 55 CD2 HIS A 4 -8.589 6.095 -4.323 1.00 0.00 C ATOM 56 CE1 HIS A 4 -10.553 5.287 -3.781 1.00 0.00 C ATOM 57 NE2 HIS A 4 -9.820 5.711 -4.793 1.00 0.00 N ATOM 0 H HIS A 4 -6.234 7.879 -3.201 1.00 0.00 H new ATOM 0 HA HIS A 4 -8.422 8.067 -1.660 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -6.562 5.836 -2.362 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -7.718 5.503 -1.088 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -7.772 6.486 -4.911 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -11.567 4.921 -3.845 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -10.120 5.747 -5.767 1.00 0.00 H new ATOM 66 N THR A 5 -8.125 7.350 0.833 1.00 0.00 N ATOM 67 CA THR A 5 -7.921 7.431 2.280 1.00 0.00 C ATOM 68 C THR A 5 -8.524 6.239 3.022 1.00 0.00 C ATOM 69 O THR A 5 -9.347 5.505 2.478 1.00 0.00 O ATOM 70 CB THR A 5 -8.509 8.744 2.819 1.00 0.00 C ATOM 71 OG1 THR A 5 -9.092 8.553 4.095 1.00 0.00 O ATOM 72 CG2 THR A 5 -9.569 9.351 1.921 1.00 0.00 C ATOM 0 H THR A 5 -9.053 7.039 0.546 1.00 0.00 H new ATOM 0 HA THR A 5 -6.846 7.408 2.459 1.00 0.00 H new ATOM 0 HB THR A 5 -7.662 9.429 2.868 1.00 0.00 H new ATOM 0 HG1 THR A 5 -9.989 8.947 4.107 1.00 0.00 H new ATOM 0 HG21 THR A 5 -9.938 10.275 2.366 1.00 0.00 H new ATOM 0 HG22 THR A 5 -9.138 9.566 0.943 1.00 0.00 H new ATOM 0 HG23 THR A 5 -10.395 8.649 1.807 1.00 0.00 H new ATOM 80 N THR A 6 -8.088 6.063 4.274 1.00 0.00 N ATOM 81 CA THR A 6 -8.548 4.971 5.139 1.00 0.00 C ATOM 82 C THR A 6 -8.084 3.613 4.626 1.00 0.00 C ATOM 83 O THR A 6 -7.647 2.767 5.408 1.00 0.00 O ATOM 84 CB THR A 6 -10.070 4.971 5.292 1.00 0.00 C ATOM 85 OG1 THR A 6 -10.693 4.413 4.151 1.00 0.00 O ATOM 86 CG2 THR A 6 -10.658 6.346 5.521 1.00 0.00 C ATOM 0 H THR A 6 -7.404 6.676 4.717 1.00 0.00 H new ATOM 0 HA THR A 6 -8.101 5.145 6.118 1.00 0.00 H new ATOM 0 HB THR A 6 -10.265 4.367 6.178 1.00 0.00 H new ATOM 0 HG1 THR A 6 -10.554 5.003 3.381 1.00 0.00 H new ATOM 0 HG21 THR A 6 -11.741 6.267 5.620 1.00 0.00 H new ATOM 0 HG22 THR A 6 -10.240 6.773 6.433 1.00 0.00 H new ATOM 0 HG23 THR A 6 -10.417 6.990 4.675 1.00 0.00 H new ATOM 94 N ALA A 7 -8.186 3.400 3.318 1.00 0.00 N ATOM 95 CA ALA A 7 -7.778 2.132 2.715 1.00 0.00 C ATOM 96 C ALA A 7 -8.828 1.053 2.961 1.00 0.00 C ATOM 97 O ALA A 7 -9.859 1.309 3.582 1.00 0.00 O ATOM 98 CB ALA A 7 -6.422 1.692 3.257 1.00 0.00 C ATOM 0 H ALA A 7 -8.547 4.086 2.655 1.00 0.00 H new ATOM 0 HA ALA A 7 -7.687 2.281 1.639 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -6.135 0.747 2.796 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -5.674 2.450 3.025 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -6.486 1.564 4.338 1.00 0.00 H new ATOM 104 N THR A 8 -8.567 -0.154 2.462 1.00 0.00 N ATOM 105 CA THR A 8 -9.501 -1.265 2.622 1.00 0.00 C ATOM 106 C THR A 8 -10.879 -0.890 2.078 1.00 0.00 C ATOM 107 O THR A 8 -11.887 -1.494 2.445 1.00 0.00 O ATOM 108 CB THR A 8 -9.607 -1.657 4.097 1.00 0.00 C ATOM 109 OG1 THR A 8 -8.321 -1.754 4.684 1.00 0.00 O ATOM 110 CG2 THR A 8 -10.312 -2.978 4.322 1.00 0.00 C ATOM 0 H THR A 8 -7.719 -0.386 1.945 1.00 0.00 H new ATOM 0 HA THR A 8 -9.125 -2.117 2.056 1.00 0.00 H new ATOM 0 HB THR A 8 -10.197 -0.866 4.560 1.00 0.00 H new ATOM 0 HG1 THR A 8 -8.410 -2.004 5.627 1.00 0.00 H new ATOM 0 HG21 THR A 8 -10.351 -3.192 5.390 1.00 0.00 H new ATOM 0 HG22 THR A 8 -11.326 -2.921 3.926 1.00 0.00 H new ATOM 0 HG23 THR A 8 -9.767 -3.773 3.812 1.00 0.00 H new ATOM 223 N PRO A 17 -4.432 15.927 2.947 1.00 0.00 N ATOM 224 CA PRO A 17 -3.930 17.257 3.308 1.00 0.00 C ATOM 225 C PRO A 17 -2.605 17.202 4.072 1.00 0.00 C ATOM 226 O PRO A 17 -1.682 17.960 3.774 1.00 0.00 O ATOM 227 CB PRO A 17 -5.037 17.838 4.195 1.00 0.00 C ATOM 228 CG PRO A 17 -6.257 17.049 3.863 1.00 0.00 C ATOM 229 CD PRO A 17 -5.775 15.674 3.497 1.00 0.00 C ATOM 0 HA PRO A 17 -3.719 17.857 2.423 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -4.784 17.747 5.251 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -5.187 18.899 3.994 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -6.939 17.010 4.712 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -6.803 17.504 3.036 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.738 15.015 4.365 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -6.428 15.200 2.764 1.00 0.00 H new ATOM 237 N PRO A 18 -2.489 16.308 5.074 1.00 0.00 N ATOM 238 CA PRO A 18 -1.265 16.172 5.873 1.00 0.00 C ATOM 239 C PRO A 18 -0.008 16.103 5.010 1.00 0.00 C ATOM 240 O PRO A 18 0.851 16.981 5.076 1.00 0.00 O ATOM 241 CB PRO A 18 -1.478 14.858 6.622 1.00 0.00 C ATOM 242 CG PRO A 18 -2.956 14.736 6.750 1.00 0.00 C ATOM 243 CD PRO A 18 -3.535 15.360 5.509 1.00 0.00 C ATOM 0 HA PRO A 18 -1.107 17.030 6.527 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -1.056 14.016 6.073 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -0.995 14.876 7.599 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -3.255 13.691 6.837 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -3.313 15.245 7.645 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -3.741 14.612 4.743 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -4.476 15.870 5.718 1.00 0.00 H new ATOM 251 N GLY A 19 0.094 15.055 4.197 1.00 0.00 N ATOM 252 CA GLY A 19 1.247 14.897 3.332 1.00 0.00 C ATOM 253 C GLY A 19 0.964 15.348 1.913 1.00 0.00 C ATOM 254 O GLY A 19 -0.159 15.216 1.427 1.00 0.00 O ATOM 0 H GLY A 19 -0.602 14.313 4.123 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.082 15.471 3.734 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.553 13.851 3.325 1.00 0.00 H new ATOM 258 N GLU A 20 1.978 15.888 1.246 1.00 0.00 N ATOM 259 CA GLU A 20 1.818 16.362 -0.124 1.00 0.00 C ATOM 260 C GLU A 20 3.020 15.984 -0.982 1.00 0.00 C ATOM 261 O GLU A 20 3.358 16.689 -1.933 1.00 0.00 O ATOM 262 CB GLU A 20 1.627 17.881 -0.143 1.00 0.00 C ATOM 263 CG GLU A 20 0.747 18.403 0.982 1.00 0.00 C ATOM 264 CD GLU A 20 1.552 18.921 2.157 1.00 0.00 C ATOM 265 OE1 GLU A 20 2.629 19.511 1.925 1.00 0.00 O ATOM 266 OE2 GLU A 20 1.108 18.738 3.310 1.00 0.00 O ATOM 0 H GLU A 20 2.916 16.008 1.629 1.00 0.00 H new ATOM 0 HA GLU A 20 0.933 15.882 -0.541 1.00 0.00 H new ATOM 0 HB2 GLU A 20 2.603 18.361 -0.081 1.00 0.00 H new ATOM 0 HB3 GLU A 20 1.190 18.171 -1.098 1.00 0.00 H new ATOM 0 HG2 GLU A 20 0.112 19.202 0.601 1.00 0.00 H new ATOM 0 HG3 GLU A 20 0.086 17.605 1.322 1.00 0.00 H new ATOM 273 N ASN A 21 3.666 14.873 -0.642 1.00 0.00 N ATOM 274 CA ASN A 21 4.830 14.418 -1.392 1.00 0.00 C ATOM 275 C ASN A 21 4.832 12.900 -1.541 1.00 0.00 C ATOM 276 O ASN A 21 5.470 12.194 -0.760 1.00 0.00 O ATOM 277 CB ASN A 21 6.116 14.870 -0.698 1.00 0.00 C ATOM 278 CG ASN A 21 6.087 16.338 -0.323 1.00 0.00 C ATOM 279 OD1 ASN A 21 5.267 16.768 0.488 1.00 0.00 O ATOM 280 ND2 ASN A 21 6.985 17.119 -0.915 1.00 0.00 N ATOM 0 H ASN A 21 3.405 14.275 0.142 1.00 0.00 H new ATOM 0 HA ASN A 21 4.780 14.861 -2.387 1.00 0.00 H new ATOM 0 HB2 ASN A 21 6.270 14.272 0.200 1.00 0.00 H new ATOM 0 HB3 ASN A 21 6.965 14.683 -1.355 1.00 0.00 H new ATOM 0 HD21 ASN A 21 7.012 18.116 -0.703 1.00 0.00 H new ATOM 0 HD22 ASN A 21 7.647 16.721 -1.581 1.00 0.00 H new ATOM 287 N LEU A 22 4.138 12.401 -2.561 1.00 0.00 N ATOM 288 CA LEU A 22 4.087 10.966 -2.815 1.00 0.00 C ATOM 289 C LEU A 22 3.436 10.216 -1.659 1.00 0.00 C ATOM 290 O LEU A 22 3.884 10.314 -0.519 1.00 0.00 O ATOM 291 CB LEU A 22 5.504 10.438 -3.062 1.00 0.00 C ATOM 292 CG LEU A 22 6.455 11.431 -3.741 1.00 0.00 C ATOM 293 CD1 LEU A 22 7.781 10.767 -4.069 1.00 0.00 C ATOM 294 CD2 LEU A 22 5.823 12.002 -5.000 1.00 0.00 C ATOM 0 H LEU A 22 3.606 12.967 -3.222 1.00 0.00 H new ATOM 0 HA LEU A 22 3.475 10.797 -3.701 1.00 0.00 H new ATOM 0 HB2 LEU A 22 5.936 10.139 -2.107 1.00 0.00 H new ATOM 0 HB3 LEU A 22 5.439 9.541 -3.677 1.00 0.00 H new ATOM 0 HG LEU A 22 6.643 12.250 -3.047 1.00 0.00 H new ATOM 0 HD11 LEU A 22 8.440 11.489 -4.550 1.00 0.00 H new ATOM 0 HD12 LEU A 22 8.245 10.408 -3.150 1.00 0.00 H new ATOM 0 HD13 LEU A 22 7.611 9.927 -4.742 1.00 0.00 H new ATOM 0 HD21 LEU A 22 6.513 12.704 -5.467 1.00 0.00 H new ATOM 0 HD22 LEU A 22 5.603 11.192 -5.696 1.00 0.00 H new ATOM 0 HD23 LEU A 22 4.899 12.519 -4.741 1.00 0.00 H new ATOM 306 N CYS A 23 2.375 9.460 -1.959 1.00 0.00 N ATOM 307 CA CYS A 23 1.676 8.697 -0.934 1.00 0.00 C ATOM 308 C CYS A 23 2.518 7.509 -0.474 1.00 0.00 C ATOM 309 O CYS A 23 3.422 7.061 -1.181 1.00 0.00 O ATOM 310 CB CYS A 23 0.303 8.228 -1.438 1.00 0.00 C ATOM 311 SG CYS A 23 -0.590 9.457 -2.453 1.00 0.00 S ATOM 0 H CYS A 23 1.988 9.364 -2.898 1.00 0.00 H new ATOM 0 HA CYS A 23 1.515 9.352 -0.078 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.436 7.319 -2.024 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.315 7.966 -0.579 1.00 0.00 H new ATOM 316 N TYR A 24 2.224 7.023 0.727 1.00 0.00 N ATOM 317 CA TYR A 24 2.951 5.903 1.320 1.00 0.00 C ATOM 318 C TYR A 24 2.748 4.609 0.535 1.00 0.00 C ATOM 319 O TYR A 24 2.176 3.649 1.050 1.00 0.00 O ATOM 320 CB TYR A 24 2.490 5.695 2.768 1.00 0.00 C ATOM 321 CG TYR A 24 3.310 6.431 3.805 1.00 0.00 C ATOM 322 CD1 TYR A 24 4.678 6.617 3.646 1.00 0.00 C ATOM 323 CD2 TYR A 24 2.712 6.922 4.960 1.00 0.00 C ATOM 324 CE1 TYR A 24 5.426 7.271 4.607 1.00 0.00 C ATOM 325 CE2 TYR A 24 3.452 7.583 5.922 1.00 0.00 C ATOM 326 CZ TYR A 24 4.809 7.753 5.742 1.00 0.00 C ATOM 327 OH TYR A 24 5.551 8.405 6.699 1.00 0.00 O ATOM 0 H TYR A 24 1.478 7.392 1.316 1.00 0.00 H new ATOM 0 HA TYR A 24 4.012 6.150 1.292 1.00 0.00 H new ATOM 0 HB2 TYR A 24 1.451 6.013 2.853 1.00 0.00 H new ATOM 0 HB3 TYR A 24 2.516 4.629 2.994 1.00 0.00 H new ATOM 0 HD1 TYR A 24 5.165 6.244 2.757 1.00 0.00 H new ATOM 0 HD2 TYR A 24 1.651 6.785 5.108 1.00 0.00 H new ATOM 0 HE1 TYR A 24 6.489 7.404 4.469 1.00 0.00 H new ATOM 0 HE2 TYR A 24 2.970 7.964 6.810 1.00 0.00 H new ATOM 0 HH TYR A 24 4.965 8.682 7.434 1.00 0.00 H new ATOM 337 N ARG A 25 3.233 4.574 -0.702 1.00 0.00 N ATOM 338 CA ARG A 25 3.108 3.379 -1.533 1.00 0.00 C ATOM 339 C ARG A 25 3.749 2.180 -0.842 1.00 0.00 C ATOM 340 O ARG A 25 4.897 1.831 -1.117 1.00 0.00 O ATOM 341 CB ARG A 25 3.763 3.608 -2.894 1.00 0.00 C ATOM 342 CG ARG A 25 3.486 2.500 -3.899 1.00 0.00 C ATOM 343 CD ARG A 25 4.769 1.982 -4.528 1.00 0.00 C ATOM 344 NE ARG A 25 4.508 1.129 -5.686 1.00 0.00 N ATOM 345 CZ ARG A 25 4.082 1.585 -6.862 1.00 0.00 C ATOM 346 NH1 ARG A 25 3.857 2.881 -7.039 1.00 0.00 N ATOM 347 NH2 ARG A 25 3.880 0.740 -7.864 1.00 0.00 N ATOM 0 H ARG A 25 3.714 5.354 -1.150 1.00 0.00 H new ATOM 0 HA ARG A 25 2.048 3.173 -1.682 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.409 4.554 -3.303 1.00 0.00 H new ATOM 0 HB3 ARG A 25 4.840 3.702 -2.758 1.00 0.00 H new ATOM 0 HG2 ARG A 25 2.966 1.680 -3.403 1.00 0.00 H new ATOM 0 HG3 ARG A 25 2.822 2.873 -4.679 1.00 0.00 H new ATOM 0 HD2 ARG A 25 5.389 2.825 -4.832 1.00 0.00 H new ATOM 0 HD3 ARG A 25 5.336 1.421 -3.785 1.00 0.00 H new ATOM 0 HE ARG A 25 4.661 0.125 -5.587 1.00 0.00 H new ATOM 0 HH11 ARG A 25 4.010 3.535 -6.271 1.00 0.00 H new ATOM 0 HH12 ARG A 25 3.531 3.223 -7.943 1.00 0.00 H new ATOM 0 HH21 ARG A 25 4.051 -0.257 -7.733 1.00 0.00 H new ATOM 0 HH22 ARG A 25 3.554 1.087 -8.766 1.00 0.00 H new ATOM 361 N LYS A 26 3.003 1.562 0.068 1.00 0.00 N ATOM 362 CA LYS A 26 3.500 0.413 0.814 1.00 0.00 C ATOM 363 C LYS A 26 3.292 -0.882 0.042 1.00 0.00 C ATOM 364 O LYS A 26 2.419 -0.970 -0.823 1.00 0.00 O ATOM 365 CB LYS A 26 2.798 0.330 2.174 1.00 0.00 C ATOM 366 CG LYS A 26 3.236 -0.851 3.027 1.00 0.00 C ATOM 367 CD LYS A 26 3.144 -0.529 4.510 1.00 0.00 C ATOM 368 CE LYS A 26 2.967 -1.788 5.345 1.00 0.00 C ATOM 369 NZ LYS A 26 2.767 -1.474 6.788 1.00 0.00 N ATOM 0 H LYS A 26 2.051 1.839 0.306 1.00 0.00 H new ATOM 0 HA LYS A 26 4.571 0.546 0.965 1.00 0.00 H new ATOM 0 HB2 LYS A 26 2.986 1.252 2.725 1.00 0.00 H new ATOM 0 HB3 LYS A 26 1.722 0.269 2.012 1.00 0.00 H new ATOM 0 HG2 LYS A 26 2.612 -1.716 2.802 1.00 0.00 H new ATOM 0 HG3 LYS A 26 4.261 -1.123 2.775 1.00 0.00 H new ATOM 0 HD2 LYS A 26 4.046 -0.006 4.826 1.00 0.00 H new ATOM 0 HD3 LYS A 26 2.306 0.146 4.685 1.00 0.00 H new ATOM 0 HE2 LYS A 26 2.111 -2.352 4.974 1.00 0.00 H new ATOM 0 HE3 LYS A 26 3.843 -2.426 5.230 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 2.650 -2.358 7.323 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 3.595 -0.958 7.149 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 1.916 -0.886 6.901 1.00 0.00 H new ATOM 383 N MET A 27 4.098 -1.890 0.363 1.00 0.00 N ATOM 384 CA MET A 27 3.999 -3.185 -0.296 1.00 0.00 C ATOM 385 C MET A 27 4.992 -4.175 0.305 1.00 0.00 C ATOM 386 O MET A 27 6.181 -4.145 -0.012 1.00 0.00 O ATOM 387 CB MET A 27 4.249 -3.037 -1.799 1.00 0.00 C ATOM 388 CG MET A 27 3.302 -3.861 -2.657 1.00 0.00 C ATOM 389 SD MET A 27 2.639 -2.932 -4.054 1.00 0.00 S ATOM 390 CE MET A 27 2.980 -4.059 -5.404 1.00 0.00 C ATOM 0 H MET A 27 4.826 -1.833 1.075 1.00 0.00 H new ATOM 0 HA MET A 27 2.991 -3.570 -0.141 1.00 0.00 H new ATOM 0 HB2 MET A 27 4.153 -1.986 -2.073 1.00 0.00 H new ATOM 0 HB3 MET A 27 5.275 -3.332 -2.019 1.00 0.00 H new ATOM 0 HG2 MET A 27 3.827 -4.741 -3.028 1.00 0.00 H new ATOM 0 HG3 MET A 27 2.478 -4.219 -2.040 1.00 0.00 H new ATOM 0 HE1 MET A 27 2.627 -3.624 -6.339 1.00 0.00 H new ATOM 0 HE2 MET A 27 4.054 -4.235 -5.468 1.00 0.00 H new ATOM 0 HE3 MET A 27 2.467 -5.004 -5.227 1.00 0.00 H new ATOM 400 N TRP A 28 4.496 -5.050 1.175 1.00 0.00 N ATOM 401 CA TRP A 28 5.342 -6.047 1.819 1.00 0.00 C ATOM 402 C TRP A 28 6.054 -6.904 0.780 1.00 0.00 C ATOM 403 O TRP A 28 7.247 -6.731 0.533 1.00 0.00 O ATOM 404 CB TRP A 28 4.509 -6.926 2.757 1.00 0.00 C ATOM 405 CG TRP A 28 5.338 -7.818 3.627 1.00 0.00 C ATOM 406 CD1 TRP A 28 5.238 -9.176 3.741 1.00 0.00 C ATOM 407 CD2 TRP A 28 6.393 -7.418 4.508 1.00 0.00 C ATOM 408 NE1 TRP A 28 6.166 -9.643 4.640 1.00 0.00 N ATOM 409 CE2 TRP A 28 6.888 -8.582 5.124 1.00 0.00 C ATOM 410 CE3 TRP A 28 6.968 -6.186 4.835 1.00 0.00 C ATOM 411 CZ2 TRP A 28 7.928 -8.551 6.048 1.00 0.00 C ATOM 412 CZ3 TRP A 28 8.002 -6.155 5.752 1.00 0.00 C ATOM 413 CH2 TRP A 28 8.473 -7.332 6.349 1.00 0.00 C ATOM 0 H TRP A 28 3.514 -5.088 1.449 1.00 0.00 H new ATOM 0 HA TRP A 28 6.098 -5.527 2.407 1.00 0.00 H new ATOM 0 HB2 TRP A 28 3.891 -6.287 3.388 1.00 0.00 H new ATOM 0 HB3 TRP A 28 3.831 -7.538 2.163 1.00 0.00 H new ATOM 0 HD1 TRP A 28 4.533 -9.792 3.203 1.00 0.00 H new ATOM 0 HE1 TRP A 28 6.297 -10.619 4.904 1.00 0.00 H new ATOM 0 HE3 TRP A 28 6.610 -5.275 4.379 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 8.292 -9.456 6.511 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 8.454 -5.209 6.012 1.00 0.00 H new ATOM 0 HH2 TRP A 28 9.283 -7.276 7.061 1.00 0.00 H new ATOM 424 N CYS A 29 5.317 -7.822 0.163 1.00 0.00 N ATOM 425 CA CYS A 29 5.881 -8.691 -0.861 1.00 0.00 C ATOM 426 C CYS A 29 7.179 -9.343 -0.386 1.00 0.00 C ATOM 427 O CYS A 29 8.272 -8.884 -0.721 1.00 0.00 O ATOM 428 CB CYS A 29 6.135 -7.886 -2.135 1.00 0.00 C ATOM 429 SG CYS A 29 4.837 -8.072 -3.401 1.00 0.00 S ATOM 0 H CYS A 29 4.328 -7.983 0.355 1.00 0.00 H new ATOM 0 HA CYS A 29 5.164 -9.486 -1.067 1.00 0.00 H new ATOM 0 HB2 CYS A 29 6.225 -6.832 -1.874 1.00 0.00 H new ATOM 0 HB3 CYS A 29 7.090 -8.192 -2.561 1.00 0.00 H new ATOM 434 N ASP A 30 7.051 -10.413 0.390 1.00 0.00 N ATOM 435 CA ASP A 30 8.216 -11.126 0.902 1.00 0.00 C ATOM 436 C ASP A 30 9.039 -11.707 -0.243 1.00 0.00 C ATOM 437 O ASP A 30 8.705 -12.758 -0.789 1.00 0.00 O ATOM 438 CB ASP A 30 7.782 -12.242 1.853 1.00 0.00 C ATOM 439 CG ASP A 30 8.733 -12.407 3.022 1.00 0.00 C ATOM 440 OD1 ASP A 30 8.616 -11.633 3.997 1.00 0.00 O ATOM 441 OD2 ASP A 30 9.595 -13.309 2.964 1.00 0.00 O ATOM 0 H ASP A 30 6.155 -10.805 0.678 1.00 0.00 H new ATOM 0 HA ASP A 30 8.836 -10.416 1.450 1.00 0.00 H new ATOM 0 HB2 ASP A 30 6.782 -12.027 2.229 1.00 0.00 H new ATOM 0 HB3 ASP A 30 7.720 -13.181 1.303 1.00 0.00 H new ATOM 446 N ALA A 31 10.113 -11.010 -0.606 1.00 0.00 N ATOM 447 CA ALA A 31 10.983 -11.451 -1.690 1.00 0.00 C ATOM 448 C ALA A 31 10.235 -11.465 -3.019 1.00 0.00 C ATOM 449 O ALA A 31 10.365 -10.544 -3.825 1.00 0.00 O ATOM 450 CB ALA A 31 11.559 -12.826 -1.385 1.00 0.00 C ATOM 0 H ALA A 31 10.401 -10.137 -0.164 1.00 0.00 H new ATOM 0 HA ALA A 31 11.806 -10.742 -1.774 1.00 0.00 H new ATOM 0 HB1 ALA A 31 12.206 -13.139 -2.204 1.00 0.00 H new ATOM 0 HB2 ALA A 31 12.138 -12.782 -0.462 1.00 0.00 H new ATOM 0 HB3 ALA A 31 10.747 -13.543 -1.269 1.00 0.00 H new ATOM 456 N PHE A 32 9.445 -12.512 -3.239 1.00 0.00 N ATOM 457 CA PHE A 32 8.671 -12.639 -4.468 1.00 0.00 C ATOM 458 C PHE A 32 7.240 -12.158 -4.253 1.00 0.00 C ATOM 459 O PHE A 32 6.631 -12.437 -3.220 1.00 0.00 O ATOM 460 CB PHE A 32 8.671 -14.091 -4.951 1.00 0.00 C ATOM 461 CG PHE A 32 8.875 -14.230 -6.433 1.00 0.00 C ATOM 462 CD1 PHE A 32 10.153 -14.257 -6.970 1.00 0.00 C ATOM 463 CD2 PHE A 32 7.790 -14.336 -7.289 1.00 0.00 C ATOM 464 CE1 PHE A 32 10.344 -14.384 -8.333 1.00 0.00 C ATOM 465 CE2 PHE A 32 7.976 -14.464 -8.653 1.00 0.00 C ATOM 466 CZ PHE A 32 9.254 -14.488 -9.175 1.00 0.00 C ATOM 0 H PHE A 32 9.325 -13.283 -2.583 1.00 0.00 H new ATOM 0 HA PHE A 32 9.136 -12.015 -5.231 1.00 0.00 H new ATOM 0 HB2 PHE A 32 9.457 -14.638 -4.431 1.00 0.00 H new ATOM 0 HB3 PHE A 32 7.724 -14.557 -4.677 1.00 0.00 H new ATOM 0 HD1 PHE A 32 11.009 -14.178 -6.316 1.00 0.00 H new ATOM 0 HD2 PHE A 32 6.788 -14.318 -6.886 1.00 0.00 H new ATOM 0 HE1 PHE A 32 11.345 -14.402 -8.739 1.00 0.00 H new ATOM 0 HE2 PHE A 32 7.122 -14.545 -9.310 1.00 0.00 H new ATOM 0 HZ PHE A 32 9.401 -14.588 -10.240 1.00 0.00 H new ATOM 476 N CYS A 33 6.709 -11.432 -5.231 1.00 0.00 N ATOM 477 CA CYS A 33 5.351 -10.911 -5.141 1.00 0.00 C ATOM 478 C CYS A 33 4.333 -11.950 -5.603 1.00 0.00 C ATOM 479 O CYS A 33 3.692 -12.609 -4.784 1.00 0.00 O ATOM 480 CB CYS A 33 5.218 -9.635 -5.972 1.00 0.00 C ATOM 481 SG CYS A 33 5.866 -8.144 -5.149 1.00 0.00 S ATOM 0 H CYS A 33 7.198 -11.192 -6.093 1.00 0.00 H new ATOM 0 HA CYS A 33 5.146 -10.677 -4.096 1.00 0.00 H new ATOM 0 HB2 CYS A 33 5.743 -9.773 -6.917 1.00 0.00 H new ATOM 0 HB3 CYS A 33 4.166 -9.477 -6.211 1.00 0.00 H new ATOM 486 N SER A 34 4.190 -12.092 -6.918 1.00 0.00 N ATOM 487 CA SER A 34 3.248 -13.050 -7.491 1.00 0.00 C ATOM 488 C SER A 34 1.809 -12.672 -7.148 1.00 0.00 C ATOM 489 O SER A 34 1.071 -12.173 -7.998 1.00 0.00 O ATOM 490 CB SER A 34 3.551 -14.465 -6.990 1.00 0.00 C ATOM 491 OG SER A 34 2.669 -15.412 -7.571 1.00 0.00 O ATOM 0 H SER A 34 4.715 -11.555 -7.608 1.00 0.00 H new ATOM 0 HA SER A 34 3.362 -13.026 -8.575 1.00 0.00 H new ATOM 0 HB2 SER A 34 4.581 -14.727 -7.232 1.00 0.00 H new ATOM 0 HB3 SER A 34 3.460 -14.497 -5.904 1.00 0.00 H new ATOM 0 HG SER A 34 2.884 -16.308 -7.236 1.00 0.00 H new ATOM 497 N SER A 35 1.419 -12.910 -5.900 1.00 0.00 N ATOM 498 CA SER A 35 0.069 -12.591 -5.442 1.00 0.00 C ATOM 499 C SER A 35 -0.118 -12.972 -3.974 1.00 0.00 C ATOM 500 O SER A 35 -1.223 -13.307 -3.547 1.00 0.00 O ATOM 501 CB SER A 35 -0.971 -13.310 -6.305 1.00 0.00 C ATOM 502 OG SER A 35 -1.418 -12.478 -7.362 1.00 0.00 O ATOM 0 H SER A 35 2.019 -13.323 -5.186 1.00 0.00 H new ATOM 0 HA SER A 35 -0.072 -11.514 -5.538 1.00 0.00 H new ATOM 0 HB2 SER A 35 -0.540 -14.224 -6.714 1.00 0.00 H new ATOM 0 HB3 SER A 35 -1.819 -13.606 -5.687 1.00 0.00 H new ATOM 0 HG SER A 35 -0.704 -12.382 -8.027 1.00 0.00 H new ATOM 508 N ARG A 36 0.969 -12.924 -3.208 1.00 0.00 N ATOM 509 CA ARG A 36 0.929 -13.266 -1.795 1.00 0.00 C ATOM 510 C ARG A 36 1.346 -12.083 -0.919 1.00 0.00 C ATOM 511 O ARG A 36 1.329 -12.178 0.309 1.00 0.00 O ATOM 512 CB ARG A 36 1.844 -14.467 -1.539 1.00 0.00 C ATOM 513 CG ARG A 36 3.261 -14.098 -1.118 1.00 0.00 C ATOM 514 CD ARG A 36 4.270 -15.135 -1.581 1.00 0.00 C ATOM 515 NE ARG A 36 5.333 -15.339 -0.600 1.00 0.00 N ATOM 516 CZ ARG A 36 5.190 -16.063 0.508 1.00 0.00 C ATOM 517 NH1 ARG A 36 4.030 -16.648 0.783 1.00 0.00 N ATOM 518 NH2 ARG A 36 6.210 -16.201 1.344 1.00 0.00 N ATOM 0 H ARG A 36 1.891 -12.650 -3.547 1.00 0.00 H new ATOM 0 HA ARG A 36 -0.097 -13.522 -1.530 1.00 0.00 H new ATOM 0 HB2 ARG A 36 1.398 -15.090 -0.764 1.00 0.00 H new ATOM 0 HB3 ARG A 36 1.893 -15.071 -2.445 1.00 0.00 H new ATOM 0 HG2 ARG A 36 3.523 -13.125 -1.533 1.00 0.00 H new ATOM 0 HG3 ARG A 36 3.306 -14.005 -0.033 1.00 0.00 H new ATOM 0 HD2 ARG A 36 3.760 -16.081 -1.765 1.00 0.00 H new ATOM 0 HD3 ARG A 36 4.707 -14.819 -2.528 1.00 0.00 H new ATOM 0 HE ARG A 36 6.238 -14.901 -0.774 1.00 0.00 H new ATOM 0 HH11 ARG A 36 3.242 -16.544 0.144 1.00 0.00 H new ATOM 0 HH12 ARG A 36 3.927 -17.201 1.634 1.00 0.00 H new ATOM 0 HH21 ARG A 36 7.103 -15.753 1.138 1.00 0.00 H new ATOM 0 HH22 ARG A 36 6.102 -16.755 2.193 1.00 0.00 H new ATOM 532 N GLY A 37 1.735 -10.976 -1.548 1.00 0.00 N ATOM 533 CA GLY A 37 2.163 -9.812 -0.796 1.00 0.00 C ATOM 534 C GLY A 37 1.385 -8.557 -1.139 1.00 0.00 C ATOM 535 O GLY A 37 1.974 -7.533 -1.487 1.00 0.00 O ATOM 0 H GLY A 37 1.761 -10.866 -2.562 1.00 0.00 H new ATOM 0 HA2 GLY A 37 2.057 -10.017 0.269 1.00 0.00 H new ATOM 0 HA3 GLY A 37 3.222 -9.637 -0.983 1.00 0.00 H new ATOM 539 N LYS A 38 0.062 -8.627 -1.035 1.00 0.00 N ATOM 540 CA LYS A 38 -0.787 -7.478 -1.332 1.00 0.00 C ATOM 541 C LYS A 38 -1.065 -6.656 -0.073 1.00 0.00 C ATOM 542 O LYS A 38 -2.082 -5.968 0.011 1.00 0.00 O ATOM 543 CB LYS A 38 -2.113 -7.930 -1.954 1.00 0.00 C ATOM 544 CG LYS A 38 -2.013 -9.214 -2.763 1.00 0.00 C ATOM 545 CD LYS A 38 -2.644 -10.386 -2.030 1.00 0.00 C ATOM 546 CE LYS A 38 -4.158 -10.270 -1.999 1.00 0.00 C ATOM 547 NZ LYS A 38 -4.813 -11.594 -1.823 1.00 0.00 N ATOM 0 H LYS A 38 -0.445 -9.464 -0.748 1.00 0.00 H new ATOM 0 HA LYS A 38 -0.252 -6.852 -2.046 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -2.846 -8.070 -1.159 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -2.489 -7.135 -2.598 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -2.506 -9.078 -3.726 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -0.966 -9.434 -2.970 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -2.359 -11.318 -2.518 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -2.260 -10.429 -1.011 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -4.455 -9.607 -1.186 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -4.506 -9.813 -2.925 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -5.711 -11.609 -2.347 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -4.188 -12.342 -2.186 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -4.999 -11.758 -0.813 1.00 0.00 H new ATOM 627 N GLY A 43 -0.720 6.216 2.197 1.00 0.00 N ATOM 628 CA GLY A 43 -1.206 7.233 3.108 1.00 0.00 C ATOM 629 C GLY A 43 -0.237 8.390 3.300 1.00 0.00 C ATOM 630 O GLY A 43 0.054 8.772 4.434 1.00 0.00 O ATOM 0 HA2 GLY A 43 -2.153 7.621 2.734 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -1.409 6.775 4.076 1.00 0.00 H new ATOM 634 N CYS A 44 0.252 8.960 2.196 1.00 0.00 N ATOM 635 CA CYS A 44 1.178 10.097 2.259 1.00 0.00 C ATOM 636 C CYS A 44 2.557 9.702 2.769 1.00 0.00 C ATOM 637 O CYS A 44 2.709 9.252 3.900 1.00 0.00 O ATOM 638 CB CYS A 44 0.599 11.219 3.125 1.00 0.00 C ATOM 639 SG CYS A 44 -0.398 12.426 2.196 1.00 0.00 S ATOM 0 H CYS A 44 0.024 8.655 1.250 1.00 0.00 H new ATOM 0 HA CYS A 44 1.301 10.456 1.237 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -0.018 10.779 3.908 1.00 0.00 H new ATOM 0 HB3 CYS A 44 1.417 11.742 3.620 1.00 0.00 H new ATOM 0 HG CYS A 44 -1.442 12.756 2.896 1.00 0.00 H new ATOM 644 N ALA A 45 3.561 9.894 1.918 1.00 0.00 N ATOM 645 CA ALA A 45 4.941 9.573 2.262 1.00 0.00 C ATOM 646 C ALA A 45 5.845 10.788 2.134 1.00 0.00 C ATOM 647 O ALA A 45 5.422 11.849 1.676 1.00 0.00 O ATOM 648 CB ALA A 45 5.455 8.447 1.378 1.00 0.00 C ATOM 0 H ALA A 45 3.442 10.273 0.979 1.00 0.00 H new ATOM 0 HA ALA A 45 4.957 9.250 3.303 1.00 0.00 H new ATOM 0 HB1 ALA A 45 6.486 8.217 1.645 1.00 0.00 H new ATOM 0 HB2 ALA A 45 4.837 7.561 1.521 1.00 0.00 H new ATOM 0 HB3 ALA A 45 5.411 8.755 0.333 1.00 0.00 H new ATOM 654 N ALA A 46 7.099 10.619 2.541 1.00 0.00 N ATOM 655 CA ALA A 46 8.076 11.695 2.472 1.00 0.00 C ATOM 656 C ALA A 46 8.998 11.502 1.274 1.00 0.00 C ATOM 657 O ALA A 46 10.125 11.032 1.416 1.00 0.00 O ATOM 658 CB ALA A 46 8.880 11.766 3.760 1.00 0.00 C ATOM 0 H ALA A 46 7.461 9.745 2.922 1.00 0.00 H new ATOM 0 HA ALA A 46 7.544 12.638 2.347 1.00 0.00 H new ATOM 0 HB1 ALA A 46 9.606 12.576 3.691 1.00 0.00 H new ATOM 0 HB2 ALA A 46 8.208 11.951 4.598 1.00 0.00 H new ATOM 0 HB3 ALA A 46 9.403 10.822 3.915 1.00 0.00 H new ATOM 664 N THR A 47 8.494 11.859 0.097 1.00 0.00 N ATOM 665 CA THR A 47 9.243 11.734 -1.154 1.00 0.00 C ATOM 666 C THR A 47 9.599 10.277 -1.451 1.00 0.00 C ATOM 667 O THR A 47 9.354 9.389 -0.635 1.00 0.00 O ATOM 668 CB THR A 47 10.504 12.617 -1.135 1.00 0.00 C ATOM 669 OG1 THR A 47 10.963 12.856 -2.452 1.00 0.00 O ATOM 670 CG2 THR A 47 11.665 12.041 -0.349 1.00 0.00 C ATOM 0 H THR A 47 7.556 12.243 -0.019 1.00 0.00 H new ATOM 0 HA THR A 47 8.597 12.085 -1.959 1.00 0.00 H new ATOM 0 HB THR A 47 10.187 13.534 -0.639 1.00 0.00 H new ATOM 0 HG1 THR A 47 11.764 13.420 -2.422 1.00 0.00 H new ATOM 0 HG21 THR A 47 12.509 12.729 -0.390 1.00 0.00 H new ATOM 0 HG22 THR A 47 11.365 11.896 0.689 1.00 0.00 H new ATOM 0 HG23 THR A 47 11.957 11.083 -0.780 1.00 0.00 H new ATOM 678 N CYS A 48 10.159 10.041 -2.635 1.00 0.00 N ATOM 679 CA CYS A 48 10.530 8.692 -3.056 1.00 0.00 C ATOM 680 C CYS A 48 11.708 8.145 -2.266 1.00 0.00 C ATOM 681 O CYS A 48 11.620 7.034 -1.750 1.00 0.00 O ATOM 682 CB CYS A 48 10.848 8.665 -4.553 1.00 0.00 C ATOM 683 SG CYS A 48 9.391 8.443 -5.625 1.00 0.00 S ATOM 0 H CYS A 48 10.366 10.767 -3.321 1.00 0.00 H new ATOM 0 HA CYS A 48 9.672 8.050 -2.856 1.00 0.00 H new ATOM 0 HB2 CYS A 48 11.345 9.596 -4.824 1.00 0.00 H new ATOM 0 HB3 CYS A 48 11.554 7.858 -4.748 1.00 0.00 H new ATOM 688 N PRO A 49 12.825 8.900 -2.153 1.00 0.00 N ATOM 689 CA PRO A 49 14.007 8.457 -1.409 1.00 0.00 C ATOM 690 C PRO A 49 13.625 7.614 -0.198 1.00 0.00 C ATOM 691 O PRO A 49 13.542 8.110 0.926 1.00 0.00 O ATOM 692 CB PRO A 49 14.636 9.779 -0.990 1.00 0.00 C ATOM 693 CG PRO A 49 14.336 10.705 -2.125 1.00 0.00 C ATOM 694 CD PRO A 49 13.027 10.243 -2.732 1.00 0.00 C ATOM 0 HA PRO A 49 14.673 7.819 -1.990 1.00 0.00 H new ATOM 0 HB2 PRO A 49 14.210 10.144 -0.055 1.00 0.00 H new ATOM 0 HB3 PRO A 49 15.710 9.677 -0.833 1.00 0.00 H new ATOM 0 HG2 PRO A 49 14.258 11.734 -1.774 1.00 0.00 H new ATOM 0 HG3 PRO A 49 15.135 10.681 -2.866 1.00 0.00 H new ATOM 0 HD2 PRO A 49 12.208 10.916 -2.477 1.00 0.00 H new ATOM 0 HD3 PRO A 49 13.082 10.206 -3.820 1.00 0.00 H new ATOM 702 N SER A 50 13.350 6.341 -0.461 1.00 0.00 N ATOM 703 CA SER A 50 12.919 5.417 0.575 1.00 0.00 C ATOM 704 C SER A 50 13.112 3.964 0.136 1.00 0.00 C ATOM 705 O SER A 50 13.418 3.094 0.951 1.00 0.00 O ATOM 706 CB SER A 50 11.443 5.674 0.882 1.00 0.00 C ATOM 707 OG SER A 50 11.094 5.199 2.171 1.00 0.00 O ATOM 0 H SER A 50 13.419 5.926 -1.390 1.00 0.00 H new ATOM 0 HA SER A 50 13.524 5.580 1.467 1.00 0.00 H new ATOM 0 HB2 SER A 50 11.237 6.742 0.818 1.00 0.00 H new ATOM 0 HB3 SER A 50 10.823 5.184 0.131 1.00 0.00 H new ATOM 0 HG SER A 50 10.145 5.378 2.340 1.00 0.00 H new ATOM 713 N LYS A 51 12.918 3.711 -1.157 1.00 0.00 N ATOM 714 CA LYS A 51 13.056 2.366 -1.720 1.00 0.00 C ATOM 715 C LYS A 51 14.288 1.645 -1.174 1.00 0.00 C ATOM 716 O LYS A 51 14.183 0.547 -0.629 1.00 0.00 O ATOM 717 CB LYS A 51 13.138 2.432 -3.249 1.00 0.00 C ATOM 718 CG LYS A 51 12.185 3.438 -3.876 1.00 0.00 C ATOM 719 CD LYS A 51 12.905 4.718 -4.272 1.00 0.00 C ATOM 720 CE LYS A 51 13.869 4.484 -5.424 1.00 0.00 C ATOM 721 NZ LYS A 51 15.076 5.350 -5.322 1.00 0.00 N ATOM 0 H LYS A 51 12.663 4.424 -1.840 1.00 0.00 H new ATOM 0 HA LYS A 51 12.172 1.801 -1.424 1.00 0.00 H new ATOM 0 HB2 LYS A 51 14.158 2.685 -3.537 1.00 0.00 H new ATOM 0 HB3 LYS A 51 12.927 1.444 -3.657 1.00 0.00 H new ATOM 0 HG2 LYS A 51 11.716 2.997 -4.755 1.00 0.00 H new ATOM 0 HG3 LYS A 51 11.386 3.672 -3.172 1.00 0.00 H new ATOM 0 HD2 LYS A 51 12.174 5.474 -4.557 1.00 0.00 H new ATOM 0 HD3 LYS A 51 13.451 5.110 -3.414 1.00 0.00 H new ATOM 0 HE2 LYS A 51 14.173 3.437 -5.436 1.00 0.00 H new ATOM 0 HE3 LYS A 51 13.361 4.679 -6.368 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 15.708 5.160 -6.126 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 14.788 6.349 -5.336 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 15.576 5.146 -4.433 1.00 0.00 H new ATOM 735 N LYS A 52 15.454 2.268 -1.330 1.00 0.00 N ATOM 736 CA LYS A 52 16.709 1.685 -0.858 1.00 0.00 C ATOM 737 C LYS A 52 16.561 1.137 0.563 1.00 0.00 C ATOM 738 O LYS A 52 16.635 -0.073 0.776 1.00 0.00 O ATOM 739 CB LYS A 52 17.838 2.719 -0.916 1.00 0.00 C ATOM 740 CG LYS A 52 18.549 2.770 -2.260 1.00 0.00 C ATOM 741 CD LYS A 52 17.977 3.860 -3.157 1.00 0.00 C ATOM 742 CE LYS A 52 19.041 4.870 -3.558 1.00 0.00 C ATOM 743 NZ LYS A 52 19.611 5.578 -2.378 1.00 0.00 N ATOM 0 H LYS A 52 15.556 3.178 -1.780 1.00 0.00 H new ATOM 0 HA LYS A 52 16.962 0.855 -1.517 1.00 0.00 H new ATOM 0 HB2 LYS A 52 17.429 3.704 -0.693 1.00 0.00 H new ATOM 0 HB3 LYS A 52 18.567 2.493 -0.137 1.00 0.00 H new ATOM 0 HG2 LYS A 52 19.613 2.949 -2.103 1.00 0.00 H new ATOM 0 HG3 LYS A 52 18.458 1.804 -2.757 1.00 0.00 H new ATOM 0 HD2 LYS A 52 17.548 3.408 -4.051 1.00 0.00 H new ATOM 0 HD3 LYS A 52 17.166 4.371 -2.638 1.00 0.00 H new ATOM 0 HE2 LYS A 52 19.840 4.360 -4.096 1.00 0.00 H new ATOM 0 HE3 LYS A 52 18.609 5.599 -4.244 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 20.031 6.479 -2.683 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 18.856 5.764 -1.687 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 20.344 4.986 -1.939 1.00 0.00 H new ATOM 757 N PRO A 53 16.327 2.016 1.556 1.00 0.00 N ATOM 758 CA PRO A 53 16.147 1.590 2.946 1.00 0.00 C ATOM 759 C PRO A 53 14.892 0.736 3.097 1.00 0.00 C ATOM 760 O PRO A 53 14.457 0.105 2.133 1.00 0.00 O ATOM 761 CB PRO A 53 16.019 2.911 3.718 1.00 0.00 C ATOM 762 CG PRO A 53 15.598 3.917 2.703 1.00 0.00 C ATOM 763 CD PRO A 53 16.199 3.476 1.399 1.00 0.00 C ATOM 0 HA PRO A 53 16.967 0.971 3.309 1.00 0.00 H new ATOM 0 HB2 PRO A 53 15.285 2.829 4.519 1.00 0.00 H new ATOM 0 HB3 PRO A 53 16.966 3.190 4.180 1.00 0.00 H new ATOM 0 HG2 PRO A 53 14.511 3.968 2.633 1.00 0.00 H new ATOM 0 HG3 PRO A 53 15.947 4.913 2.975 1.00 0.00 H new ATOM 0 HD2 PRO A 53 15.560 3.734 0.555 1.00 0.00 H new ATOM 0 HD3 PRO A 53 17.166 3.947 1.223 1.00 0.00 H new ATOM 771 N TYR A 54 14.306 0.715 4.293 1.00 0.00 N ATOM 772 CA TYR A 54 13.086 -0.073 4.538 1.00 0.00 C ATOM 773 C TYR A 54 12.078 0.118 3.404 1.00 0.00 C ATOM 774 O TYR A 54 11.291 1.065 3.409 1.00 0.00 O ATOM 775 CB TYR A 54 12.460 0.329 5.876 1.00 0.00 C ATOM 776 CG TYR A 54 13.353 1.255 6.654 1.00 0.00 C ATOM 777 CD1 TYR A 54 14.346 0.753 7.476 1.00 0.00 C ATOM 778 CD2 TYR A 54 13.241 2.628 6.512 1.00 0.00 C ATOM 779 CE1 TYR A 54 15.204 1.596 8.146 1.00 0.00 C ATOM 780 CE2 TYR A 54 14.088 3.481 7.181 1.00 0.00 C ATOM 781 CZ TYR A 54 15.073 2.962 7.998 1.00 0.00 C ATOM 782 OH TYR A 54 15.928 3.809 8.665 1.00 0.00 O ATOM 0 H TYR A 54 14.648 1.228 5.105 1.00 0.00 H new ATOM 0 HA TYR A 54 13.360 -1.127 4.577 1.00 0.00 H new ATOM 0 HB2 TYR A 54 11.501 0.814 5.697 1.00 0.00 H new ATOM 0 HB3 TYR A 54 12.260 -0.565 6.467 1.00 0.00 H new ATOM 0 HD1 TYR A 54 14.450 -0.316 7.594 1.00 0.00 H new ATOM 0 HD2 TYR A 54 12.477 3.035 5.866 1.00 0.00 H new ATOM 0 HE1 TYR A 54 15.975 1.191 8.784 1.00 0.00 H new ATOM 0 HE2 TYR A 54 13.983 4.550 7.068 1.00 0.00 H new ATOM 0 HH TYR A 54 15.701 4.738 8.451 1.00 0.00 H new ATOM 838 N THR A 58 8.393 3.133 -0.741 1.00 0.00 N ATOM 839 CA THR A 58 8.856 3.870 -1.919 1.00 0.00 C ATOM 840 C THR A 58 8.151 5.220 -2.087 1.00 0.00 C ATOM 841 O THR A 58 8.604 6.235 -1.558 1.00 0.00 O ATOM 842 CB THR A 58 8.672 3.013 -3.175 1.00 0.00 C ATOM 843 OG1 THR A 58 7.324 2.601 -3.307 1.00 0.00 O ATOM 844 CG2 THR A 58 9.536 1.770 -3.181 1.00 0.00 C ATOM 0 HA THR A 58 9.914 4.085 -1.771 1.00 0.00 H new ATOM 0 HB THR A 58 8.973 3.649 -4.007 1.00 0.00 H new ATOM 0 HG1 THR A 58 6.924 2.500 -2.418 1.00 0.00 H new ATOM 0 HG21 THR A 58 9.358 1.207 -4.097 1.00 0.00 H new ATOM 0 HG22 THR A 58 10.586 2.057 -3.130 1.00 0.00 H new ATOM 0 HG23 THR A 58 9.287 1.149 -2.320 1.00 0.00 H new ATOM 852 N CYS A 59 7.049 5.227 -2.835 1.00 0.00 N ATOM 853 CA CYS A 59 6.296 6.453 -3.081 1.00 0.00 C ATOM 854 C CYS A 59 5.084 6.165 -3.961 1.00 0.00 C ATOM 855 O CYS A 59 5.066 5.181 -4.701 1.00 0.00 O ATOM 856 CB CYS A 59 7.191 7.502 -3.750 1.00 0.00 C ATOM 857 SG CYS A 59 8.459 6.809 -4.864 1.00 0.00 S ATOM 0 H CYS A 59 6.659 4.397 -3.281 1.00 0.00 H new ATOM 0 HA CYS A 59 5.950 6.843 -2.124 1.00 0.00 H new ATOM 0 HB2 CYS A 59 6.563 8.190 -4.317 1.00 0.00 H new ATOM 0 HB3 CYS A 59 7.686 8.087 -2.975 1.00 0.00 H new ATOM 862 N CYS A 60 4.066 7.018 -3.871 1.00 0.00 N ATOM 863 CA CYS A 60 2.852 6.832 -4.658 1.00 0.00 C ATOM 864 C CYS A 60 2.437 8.112 -5.385 1.00 0.00 C ATOM 865 O CYS A 60 1.382 8.150 -6.020 1.00 0.00 O ATOM 866 CB CYS A 60 1.706 6.362 -3.754 1.00 0.00 C ATOM 867 SG CYS A 60 0.975 4.767 -4.251 1.00 0.00 S ATOM 0 H CYS A 60 4.058 7.839 -3.265 1.00 0.00 H new ATOM 0 HA CYS A 60 3.067 6.074 -5.411 1.00 0.00 H new ATOM 0 HB2 CYS A 60 2.075 6.278 -2.732 1.00 0.00 H new ATOM 0 HB3 CYS A 60 0.925 7.122 -3.750 1.00 0.00 H new ATOM 872 N SER A 61 3.253 9.162 -5.284 1.00 0.00 N ATOM 873 CA SER A 61 2.941 10.440 -5.926 1.00 0.00 C ATOM 874 C SER A 61 1.479 10.803 -5.694 1.00 0.00 C ATOM 875 O SER A 61 0.836 10.246 -4.807 1.00 0.00 O ATOM 876 CB SER A 61 3.244 10.378 -7.422 1.00 0.00 C ATOM 877 OG SER A 61 2.332 9.528 -8.095 1.00 0.00 O ATOM 0 H SER A 61 4.132 9.153 -4.766 1.00 0.00 H new ATOM 0 HA SER A 61 3.568 11.213 -5.481 1.00 0.00 H new ATOM 0 HB2 SER A 61 3.193 11.380 -7.848 1.00 0.00 H new ATOM 0 HB3 SER A 61 4.261 10.018 -7.575 1.00 0.00 H new ATOM 0 HG SER A 61 1.736 9.105 -7.442 1.00 0.00 H new ATOM 883 N THR A 62 0.945 11.720 -6.489 1.00 0.00 N ATOM 884 CA THR A 62 -0.440 12.110 -6.345 1.00 0.00 C ATOM 885 C THR A 62 -1.284 11.379 -7.378 1.00 0.00 C ATOM 886 O THR A 62 -1.031 11.481 -8.579 1.00 0.00 O ATOM 887 CB THR A 62 -0.580 13.626 -6.501 1.00 0.00 C ATOM 888 OG1 THR A 62 -0.107 14.047 -7.768 1.00 0.00 O ATOM 889 CG2 THR A 62 0.180 14.405 -5.448 1.00 0.00 C ATOM 0 H THR A 62 1.450 12.201 -7.233 1.00 0.00 H new ATOM 0 HA THR A 62 -0.792 11.838 -5.350 1.00 0.00 H new ATOM 0 HB THR A 62 -1.645 13.831 -6.389 1.00 0.00 H new ATOM 0 HG1 THR A 62 -0.128 13.292 -8.392 1.00 0.00 H new ATOM 0 HG21 THR A 62 0.040 15.473 -5.614 1.00 0.00 H new ATOM 0 HG22 THR A 62 -0.193 14.140 -4.459 1.00 0.00 H new ATOM 0 HG23 THR A 62 1.241 14.164 -5.512 1.00 0.00 H new ATOM 897 N ASP A 63 -2.289 10.643 -6.908 1.00 0.00 N ATOM 898 CA ASP A 63 -3.174 9.893 -7.799 1.00 0.00 C ATOM 899 C ASP A 63 -4.034 8.909 -7.015 1.00 0.00 C ATOM 900 O ASP A 63 -3.920 8.803 -5.793 1.00 0.00 O ATOM 901 CB ASP A 63 -2.366 9.134 -8.857 1.00 0.00 C ATOM 902 CG ASP A 63 -1.133 8.467 -8.276 1.00 0.00 C ATOM 903 OD1 ASP A 63 -1.073 8.304 -7.039 1.00 0.00 O ATOM 904 OD2 ASP A 63 -0.229 8.109 -9.059 1.00 0.00 O ATOM 0 H ASP A 63 -2.511 10.549 -5.917 1.00 0.00 H new ATOM 0 HA ASP A 63 -3.825 10.613 -8.295 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -3.000 8.378 -9.321 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -2.065 9.825 -9.645 1.00 0.00 H new ATOM 909 N LYS A 64 -4.888 8.187 -7.731 1.00 0.00 N ATOM 910 CA LYS A 64 -5.765 7.200 -7.114 1.00 0.00 C ATOM 911 C LYS A 64 -5.008 5.901 -6.861 1.00 0.00 C ATOM 912 O LYS A 64 -5.383 4.840 -7.361 1.00 0.00 O ATOM 913 CB LYS A 64 -6.989 6.924 -8.000 1.00 0.00 C ATOM 914 CG LYS A 64 -7.349 8.068 -8.937 1.00 0.00 C ATOM 915 CD LYS A 64 -6.777 7.847 -10.329 1.00 0.00 C ATOM 916 CE LYS A 64 -7.793 8.183 -11.410 1.00 0.00 C ATOM 917 NZ LYS A 64 -7.623 9.570 -11.926 1.00 0.00 N ATOM 0 H LYS A 64 -4.992 8.267 -8.743 1.00 0.00 H new ATOM 0 HA LYS A 64 -6.109 7.604 -6.162 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -6.801 6.029 -8.593 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -7.845 6.709 -7.361 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -8.433 8.162 -8.998 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -6.970 9.006 -8.531 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -5.888 8.464 -10.460 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -6.463 6.808 -10.434 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -7.693 7.476 -12.233 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -8.800 8.066 -11.010 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -8.335 9.757 -12.660 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -7.743 10.248 -11.146 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -6.671 9.675 -12.332 1.00 0.00 H new ATOM 931 N CYS A 65 -3.936 5.994 -6.083 1.00 0.00 N ATOM 932 CA CYS A 65 -3.121 4.831 -5.759 1.00 0.00 C ATOM 933 C CYS A 65 -3.957 3.770 -5.050 1.00 0.00 C ATOM 934 O CYS A 65 -4.258 2.723 -5.621 1.00 0.00 O ATOM 935 CB CYS A 65 -1.948 5.250 -4.871 1.00 0.00 C ATOM 936 SG CYS A 65 -0.335 5.265 -5.719 1.00 0.00 S ATOM 0 H CYS A 65 -3.611 6.865 -5.664 1.00 0.00 H new ATOM 0 HA CYS A 65 -2.737 4.406 -6.686 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -2.146 6.245 -4.473 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -1.892 4.572 -4.019 1.00 0.00 H new ATOM 941 N ASN A 66 -4.326 4.066 -3.805 1.00 0.00 N ATOM 942 CA ASN A 66 -5.134 3.168 -2.979 1.00 0.00 C ATOM 943 C ASN A 66 -4.583 1.741 -2.958 1.00 0.00 C ATOM 944 O ASN A 66 -3.785 1.351 -3.809 1.00 0.00 O ATOM 945 CB ASN A 66 -6.592 3.163 -3.447 1.00 0.00 C ATOM 946 CG ASN A 66 -6.753 2.688 -4.877 1.00 0.00 C ATOM 947 OD1 ASN A 66 -6.682 1.492 -5.158 1.00 0.00 O ATOM 948 ND2 ASN A 66 -6.974 3.628 -5.787 1.00 0.00 N ATOM 0 H ASN A 66 -4.073 4.937 -3.339 1.00 0.00 H new ATOM 0 HA ASN A 66 -5.087 3.552 -1.960 1.00 0.00 H new ATOM 0 HB2 ASN A 66 -7.177 2.521 -2.789 1.00 0.00 H new ATOM 0 HB3 ASN A 66 -7.001 4.169 -3.356 1.00 0.00 H new ATOM 0 HD21 ASN A 66 -7.093 3.371 -6.767 1.00 0.00 H new ATOM 0 HD22 ASN A 66 -7.025 4.607 -5.507 1.00 0.00 H new ATOM 955 N PRO A 67 -5.004 0.945 -1.958 1.00 0.00 N ATOM 956 CA PRO A 67 -4.560 -0.446 -1.796 1.00 0.00 C ATOM 957 C PRO A 67 -5.090 -1.362 -2.894 1.00 0.00 C ATOM 958 O PRO A 67 -5.829 -2.308 -2.624 1.00 0.00 O ATOM 959 CB PRO A 67 -5.141 -0.860 -0.435 1.00 0.00 C ATOM 960 CG PRO A 67 -5.566 0.411 0.218 1.00 0.00 C ATOM 961 CD PRO A 67 -5.938 1.338 -0.896 1.00 0.00 C ATOM 0 HA PRO A 67 -3.475 -0.527 -1.855 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -5.984 -1.539 -0.558 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -4.397 -1.381 0.167 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -6.411 0.244 0.886 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -4.760 0.829 0.822 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -6.977 1.211 -1.201 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -5.815 2.383 -0.613 1.00 0.00 H new ATOM 969 N HIS A 68 -4.705 -1.081 -4.133 1.00 0.00 N ATOM 970 CA HIS A 68 -5.142 -1.888 -5.266 1.00 0.00 C ATOM 971 C HIS A 68 -4.706 -3.344 -5.093 1.00 0.00 C ATOM 972 O HIS A 68 -3.519 -3.655 -5.189 1.00 0.00 O ATOM 973 CB HIS A 68 -4.570 -1.325 -6.568 1.00 0.00 C ATOM 974 CG HIS A 68 -3.074 -1.345 -6.623 1.00 0.00 C ATOM 975 ND1 HIS A 68 -2.284 -0.372 -6.049 1.00 0.00 N ATOM 976 CD2 HIS A 68 -2.221 -2.231 -7.191 1.00 0.00 C ATOM 977 CE1 HIS A 68 -1.012 -0.656 -6.262 1.00 0.00 C ATOM 978 NE2 HIS A 68 -0.947 -1.779 -6.951 1.00 0.00 N ATOM 0 H HIS A 68 -4.093 -0.303 -4.379 1.00 0.00 H new ATOM 0 HA HIS A 68 -6.231 -1.854 -5.310 1.00 0.00 H new ATOM 0 HB2 HIS A 68 -4.964 -1.899 -7.407 1.00 0.00 H new ATOM 0 HB3 HIS A 68 -4.916 -0.299 -6.694 1.00 0.00 H new ATOM 0 HD1 HIS A 68 -2.629 0.441 -5.539 1.00 0.00 H new ATOM 0 HD2 HIS A 68 -2.492 -3.126 -7.732 1.00 0.00 H new ATOM 0 HE1 HIS A 68 -0.169 -0.069 -5.929 1.00 0.00 H new ATOM 987 N PRO A 69 -5.659 -4.261 -4.835 1.00 0.00 N ATOM 988 CA PRO A 69 -5.349 -5.684 -4.650 1.00 0.00 C ATOM 989 C PRO A 69 -4.542 -6.249 -5.815 1.00 0.00 C ATOM 990 O PRO A 69 -4.949 -6.148 -6.971 1.00 0.00 O ATOM 991 CB PRO A 69 -6.728 -6.344 -4.575 1.00 0.00 C ATOM 992 CG PRO A 69 -7.638 -5.263 -4.106 1.00 0.00 C ATOM 993 CD PRO A 69 -7.103 -3.991 -4.703 1.00 0.00 C ATOM 0 HA PRO A 69 -4.736 -5.860 -3.766 1.00 0.00 H new ATOM 0 HB2 PRO A 69 -7.037 -6.728 -5.547 1.00 0.00 H new ATOM 0 HB3 PRO A 69 -6.726 -7.188 -3.885 1.00 0.00 H new ATOM 0 HG2 PRO A 69 -8.663 -5.446 -4.430 1.00 0.00 H new ATOM 0 HG3 PRO A 69 -7.652 -5.209 -3.017 1.00 0.00 H new ATOM 0 HD2 PRO A 69 -7.562 -3.775 -5.668 1.00 0.00 H new ATOM 0 HD3 PRO A 69 -7.295 -3.132 -4.059 1.00 0.00 H new ATOM 1001 N LYS A 70 -3.390 -6.834 -5.501 1.00 0.00 N ATOM 1002 CA LYS A 70 -2.520 -7.404 -6.521 1.00 0.00 C ATOM 1003 C LYS A 70 -2.838 -8.882 -6.777 1.00 0.00 C ATOM 1004 O LYS A 70 -2.236 -9.511 -7.647 1.00 0.00 O ATOM 1005 CB LYS A 70 -1.050 -7.218 -6.113 1.00 0.00 C ATOM 1006 CG LYS A 70 -0.486 -8.325 -5.224 1.00 0.00 C ATOM 1007 CD LYS A 70 0.772 -8.938 -5.824 1.00 0.00 C ATOM 1008 CE LYS A 70 0.514 -9.502 -7.213 1.00 0.00 C ATOM 1009 NZ LYS A 70 1.777 -9.697 -7.977 1.00 0.00 N ATOM 0 H LYS A 70 -3.038 -6.925 -4.548 1.00 0.00 H new ATOM 0 HA LYS A 70 -2.698 -6.875 -7.457 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -0.443 -7.152 -7.016 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -0.950 -6.266 -5.591 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -0.260 -7.921 -4.237 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -1.239 -9.101 -5.085 1.00 0.00 H new ATOM 0 HD2 LYS A 70 1.555 -8.182 -5.878 1.00 0.00 H new ATOM 0 HD3 LYS A 70 1.138 -9.731 -5.171 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -0.009 -10.455 -7.127 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -0.142 -8.827 -7.763 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 1.768 -10.634 -8.429 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 1.858 -8.961 -8.707 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 2.588 -9.633 -7.329 1.00 0.00 H new ATOM 1023 N GLN A 71 -3.783 -9.429 -6.016 1.00 0.00 N ATOM 1024 CA GLN A 71 -4.173 -10.829 -6.163 1.00 0.00 C ATOM 1025 C GLN A 71 -4.730 -11.109 -7.560 1.00 0.00 C ATOM 1026 O GLN A 71 -4.805 -12.261 -7.984 1.00 0.00 O ATOM 1027 CB GLN A 71 -5.206 -11.203 -5.092 1.00 0.00 C ATOM 1028 CG GLN A 71 -5.985 -12.477 -5.390 1.00 0.00 C ATOM 1029 CD GLN A 71 -7.022 -12.788 -4.329 1.00 0.00 C ATOM 1030 OE1 GLN A 71 -6.851 -12.451 -3.157 1.00 0.00 O ATOM 1031 NE2 GLN A 71 -8.109 -13.435 -4.735 1.00 0.00 N ATOM 0 H GLN A 71 -4.293 -8.924 -5.291 1.00 0.00 H new ATOM 0 HA GLN A 71 -3.283 -11.444 -6.031 1.00 0.00 H new ATOM 0 HB2 GLN A 71 -4.695 -11.319 -4.136 1.00 0.00 H new ATOM 0 HB3 GLN A 71 -5.910 -10.379 -4.979 1.00 0.00 H new ATOM 0 HG2 GLN A 71 -6.478 -12.379 -6.357 1.00 0.00 H new ATOM 0 HG3 GLN A 71 -5.290 -13.313 -5.470 1.00 0.00 H new ATOM 0 HE21 GLN A 71 -8.211 -13.696 -5.716 1.00 0.00 H new ATOM 0 HE22 GLN A 71 -8.842 -13.671 -4.066 1.00 0.00 H new ATOM 1301 N CYS B 192 -7.751 -6.388 0.172 1.00 0.00 N ATOM 1302 CA CYS B 192 -8.626 -6.882 -0.889 1.00 0.00 C ATOM 1303 C CYS B 192 -9.998 -6.284 -0.805 1.00 0.00 C ATOM 1304 O CYS B 192 -10.380 -5.656 0.183 1.00 0.00 O ATOM 1305 CB CYS B 192 -8.774 -8.420 -0.789 1.00 0.00 C ATOM 1306 SG CYS B 192 -10.438 -9.143 -1.186 1.00 0.00 S ATOM 0 HA CYS B 192 -8.166 -6.596 -1.835 1.00 0.00 H new ATOM 0 HB2 CYS B 192 -8.041 -8.874 -1.456 1.00 0.00 H new ATOM 0 HB3 CYS B 192 -8.509 -8.719 0.225 1.00 0.00 H new ATOM 1311 N CYS B 193 -10.769 -6.616 -1.818 1.00 0.00 N ATOM 1312 CA CYS B 193 -12.165 -6.261 -1.861 1.00 0.00 C ATOM 1313 C CYS B 193 -12.418 -4.818 -1.424 1.00 0.00 C ATOM 1314 O CYS B 193 -12.794 -4.564 -0.280 1.00 0.00 O ATOM 1315 CB CYS B 193 -12.902 -7.252 -0.946 1.00 0.00 C ATOM 1316 SG CYS B 193 -11.796 -8.299 0.102 1.00 0.00 S ATOM 0 H CYS B 193 -10.444 -7.138 -2.632 1.00 0.00 H new ATOM 0 HA CYS B 193 -12.529 -6.320 -2.887 1.00 0.00 H new ATOM 0 HB2 CYS B 193 -13.576 -6.694 -0.296 1.00 0.00 H new ATOM 0 HB3 CYS B 193 -13.521 -7.904 -1.562 1.00 0.00 H new ATOM 1321 N PRO B 194 -12.219 -3.854 -2.338 1.00 0.00 N ATOM 1322 CA PRO B 194 -12.433 -2.440 -2.051 1.00 0.00 C ATOM 1323 C PRO B 194 -13.898 -2.036 -2.200 1.00 0.00 C ATOM 1324 O PRO B 194 -14.439 -1.308 -1.369 1.00 0.00 O ATOM 1325 CB PRO B 194 -11.573 -1.748 -3.105 1.00 0.00 C ATOM 1326 CG PRO B 194 -11.586 -2.675 -4.276 1.00 0.00 C ATOM 1327 CD PRO B 194 -11.776 -4.070 -3.729 1.00 0.00 C ATOM 0 HA PRO B 194 -12.173 -2.178 -1.025 1.00 0.00 H new ATOM 0 HB2 PRO B 194 -11.980 -0.772 -3.369 1.00 0.00 H new ATOM 0 HB3 PRO B 194 -10.559 -1.583 -2.742 1.00 0.00 H new ATOM 0 HG2 PRO B 194 -12.391 -2.417 -4.964 1.00 0.00 H new ATOM 0 HG3 PRO B 194 -10.653 -2.603 -4.836 1.00 0.00 H new ATOM 0 HD2 PRO B 194 -12.519 -4.625 -4.302 1.00 0.00 H new ATOM 0 HD3 PRO B 194 -10.850 -4.643 -3.768 1.00 0.00 H new ATOM 1335 N ASP B 195 -14.533 -2.519 -3.266 1.00 0.00 N ATOM 1336 CA ASP B 195 -15.938 -2.215 -3.538 1.00 0.00 C ATOM 1337 C ASP B 195 -16.787 -2.308 -2.270 1.00 0.00 C ATOM 1338 O ASP B 195 -17.186 -3.397 -1.858 1.00 0.00 O ATOM 1339 CB ASP B 195 -16.489 -3.169 -4.600 1.00 0.00 C ATOM 1340 CG ASP B 195 -16.143 -2.730 -6.009 1.00 0.00 C ATOM 1341 OD1 ASP B 195 -16.486 -1.586 -6.375 1.00 0.00 O ATOM 1342 OD2 ASP B 195 -15.531 -3.529 -6.748 1.00 0.00 O ATOM 0 H ASP B 195 -14.095 -3.126 -3.959 1.00 0.00 H new ATOM 0 HA ASP B 195 -15.990 -1.191 -3.907 1.00 0.00 H new ATOM 0 HB2 ASP B 195 -16.092 -4.169 -4.427 1.00 0.00 H new ATOM 0 HB3 ASP B 195 -17.572 -3.234 -4.499 1.00 0.00 H new ATOM 1347 N THR B 196 -17.058 -1.158 -1.661 1.00 0.00 N ATOM 1348 CA THR B 196 -17.860 -1.105 -0.444 1.00 0.00 C ATOM 1349 C THR B 196 -18.638 0.200 -0.335 1.00 0.00 C ATOM 1350 O THR B 196 -18.722 0.784 0.746 1.00 0.00 O ATOM 1351 CB THR B 196 -16.966 -1.283 0.784 1.00 0.00 C ATOM 1352 OG1 THR B 196 -15.745 -0.586 0.619 1.00 0.00 O ATOM 1353 CG2 THR B 196 -16.633 -2.730 1.080 1.00 0.00 C ATOM 0 H THR B 196 -16.733 -0.249 -1.991 1.00 0.00 H new ATOM 0 HA THR B 196 -18.582 -1.920 -0.490 1.00 0.00 H new ATOM 0 HB THR B 196 -17.540 -0.883 1.619 1.00 0.00 H new ATOM 0 HG1 THR B 196 -15.097 -1.165 0.166 1.00 0.00 H new ATOM 0 HG21 THR B 196 -15.996 -2.784 1.963 1.00 0.00 H new ATOM 0 HG22 THR B 196 -17.553 -3.285 1.262 1.00 0.00 H new ATOM 0 HG23 THR B 196 -16.109 -3.164 0.228 1.00 0.00 H new ATOM 1361 N PRO B 197 -19.291 0.649 -1.428 1.00 0.00 N ATOM 1362 CA PRO B 197 -20.127 1.839 -1.388 1.00 0.00 C ATOM 1363 C PRO B 197 -21.451 1.479 -0.724 1.00 0.00 C ATOM 1364 O PRO B 197 -22.426 2.228 -0.764 1.00 0.00 O ATOM 1365 CB PRO B 197 -20.338 2.207 -2.866 1.00 0.00 C ATOM 1366 CG PRO B 197 -19.603 1.172 -3.664 1.00 0.00 C ATOM 1367 CD PRO B 197 -19.351 0.008 -2.746 1.00 0.00 C ATOM 0 HA PRO B 197 -19.690 2.665 -0.827 1.00 0.00 H new ATOM 0 HB2 PRO B 197 -21.398 2.212 -3.118 1.00 0.00 H new ATOM 0 HB3 PRO B 197 -19.955 3.205 -3.077 1.00 0.00 H new ATOM 0 HG2 PRO B 197 -20.191 0.862 -4.528 1.00 0.00 H new ATOM 0 HG3 PRO B 197 -18.664 1.573 -4.045 1.00 0.00 H new ATOM 0 HD2 PRO B 197 -20.149 -0.732 -2.801 1.00 0.00 H new ATOM 0 HD3 PRO B 197 -18.422 -0.507 -2.989 1.00 0.00 H new ATOM 1375 N TYR B 198 -21.447 0.285 -0.131 1.00 0.00 N ATOM 1376 CA TYR B 198 -22.585 -0.291 0.543 1.00 0.00 C ATOM 1377 C TYR B 198 -22.754 0.294 1.943 1.00 0.00 C ATOM 1378 O TYR B 198 -23.749 1.015 2.168 1.00 0.00 O ATOM 1379 CB TYR B 198 -22.358 -1.802 0.622 1.00 0.00 C ATOM 1380 CG TYR B 198 -23.629 -2.603 0.797 1.00 0.00 C ATOM 1381 CD1 TYR B 198 -24.597 -2.628 -0.200 1.00 0.00 C ATOM 1382 CD2 TYR B 198 -23.863 -3.332 1.956 1.00 0.00 C ATOM 1383 CE1 TYR B 198 -25.760 -3.356 -0.047 1.00 0.00 C ATOM 1384 CE2 TYR B 198 -25.025 -4.063 2.117 1.00 0.00 C ATOM 1385 CZ TYR B 198 -25.970 -4.071 1.113 1.00 0.00 C ATOM 1386 OH TYR B 198 -27.129 -4.798 1.269 1.00 0.00 O ATOM 0 H TYR B 198 -20.623 -0.316 -0.112 1.00 0.00 H new ATOM 0 HA TYR B 198 -23.497 -0.065 -0.010 1.00 0.00 H new ATOM 0 HB2 TYR B 198 -21.854 -2.132 -0.286 1.00 0.00 H new ATOM 0 HB3 TYR B 198 -21.687 -2.016 1.454 1.00 0.00 H new ATOM 0 HD1 TYR B 198 -24.437 -2.068 -1.110 1.00 0.00 H new ATOM 0 HD2 TYR B 198 -23.125 -3.328 2.744 1.00 0.00 H new ATOM 0 HE1 TYR B 198 -26.502 -3.365 -0.832 1.00 0.00 H new ATOM 0 HE2 TYR B 198 -25.192 -4.625 3.024 1.00 0.00 H new ATOM 0 HH TYR B 198 -27.120 -5.244 2.141 1.00 0.00 H new