USER MOD reduce.3.24.130724 H: found=0, std=0, add=442, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 444 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 61 SER OG : rot 180:sc= -0.74 USER MOD Set 1.2: A 62 THR OG1 : rot 180:sc= -0.259 USER MOD Set 2.1: A 5 THR OG1 : rot 180:sc= -0.292 USER MOD Set 2.2: A 8 THR OG1 : rot 180:sc= 0 USER MOD Set 3.1: A 4 HIS : no HE2:sc= -4.8! C(o=-7.2!,f=-9.9!) USER MOD Set 3.2: A 66 ASN : amide:sc= -2.4 K(o=-7.2,f=-8.6!) USER MOD Set 4.1: A 1 ILE N :NH3+ -159:sc= -1.56 (180deg=-2.98!) USER MOD Set 4.2: A 21 ASN : amide:sc= -0.0699 K(o=-1.6,f=-7.2!) USER MOD Single : A 6 THR OG1 : rot 180:sc= -0.143 USER MOD Single : A 24 TYR OH : rot -80:sc= -3.18 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 50:sc= 0.537 USER MOD Single : A 35 SER OG : rot -65:sc= 1.44 USER MOD Single : A 38 LYS NZ :NH3+ 142:sc= -2.12 (180deg=-5.46!) USER MOD Single : A 44 CYS SG : rot 180:sc= -1.15 USER MOD Single : A 47 THR OG1 : rot 180:sc= -0.604 USER MOD Single : A 50 SER OG : rot 170:sc= 0 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 58 THR OG1 : rot -33:sc= 0.0118 USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 HIS : no HD1:sc= -2.78 X(o=-2.8,f=-2.7) USER MOD Single : A 70 LYS NZ :NH3+ 169:sc= 0.12 (180deg=0.087) USER MOD Single : A 71 GLN : amide:sc= -0.781 K(o=-0.78,f=-4.6!) USER MOD Single : B 196 THR OG1 : rot 180:sc= -0.93 USER MOD Single : B 198 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -0.600 13.989 -6.801 1.00 0.00 N ATOM 2 CA ILE A 1 -1.830 14.639 -6.277 1.00 0.00 C ATOM 3 C ILE A 1 -2.663 13.651 -5.455 1.00 0.00 C ATOM 4 O ILE A 1 -2.136 12.657 -4.955 1.00 0.00 O ATOM 5 CB ILE A 1 -2.678 15.215 -7.434 1.00 0.00 C ATOM 6 CG1 ILE A 1 -3.280 14.089 -8.279 1.00 0.00 C ATOM 7 CG2 ILE A 1 -1.825 16.131 -8.299 1.00 0.00 C ATOM 8 CD1 ILE A 1 -4.787 14.164 -8.397 1.00 0.00 C ATOM 0 H1 ILE A 1 0.104 14.717 -7.036 1.00 0.00 H new ATOM 0 H2 ILE A 1 -0.210 13.350 -6.079 1.00 0.00 H new ATOM 0 H3 ILE A 1 -0.833 13.444 -7.656 1.00 0.00 H new ATOM 0 HA ILE A 1 -1.524 15.458 -5.626 1.00 0.00 H new ATOM 0 HB ILE A 1 -3.497 15.794 -7.008 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -2.843 14.121 -9.277 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -3.005 13.130 -7.841 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -2.431 16.532 -9.112 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -1.442 16.952 -7.692 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -0.990 15.566 -8.714 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -5.146 13.336 -9.009 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -5.233 14.102 -7.404 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -5.069 15.108 -8.863 1.00 0.00 H new ATOM 22 N VAL A 2 -3.963 13.927 -5.313 1.00 0.00 N ATOM 23 CA VAL A 2 -4.860 13.059 -4.551 1.00 0.00 C ATOM 24 C VAL A 2 -4.592 11.585 -4.850 1.00 0.00 C ATOM 25 O VAL A 2 -3.985 11.254 -5.868 1.00 0.00 O ATOM 26 CB VAL A 2 -6.335 13.389 -4.852 1.00 0.00 C ATOM 27 CG1 VAL A 2 -7.262 12.446 -4.106 1.00 0.00 C ATOM 28 CG2 VAL A 2 -6.637 14.835 -4.490 1.00 0.00 C ATOM 0 H VAL A 2 -4.416 14.746 -5.717 1.00 0.00 H new ATOM 0 HA VAL A 2 -4.665 13.241 -3.494 1.00 0.00 H new ATOM 0 HB VAL A 2 -6.506 13.256 -5.920 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -8.298 12.698 -4.334 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.062 11.420 -4.414 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -7.093 12.542 -3.034 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -7.682 15.054 -4.708 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -6.447 14.991 -3.428 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -5.998 15.497 -5.074 1.00 0.00 H new ATOM 38 N CYS A 3 -5.023 10.703 -3.951 1.00 0.00 N ATOM 39 CA CYS A 3 -4.790 9.277 -4.134 1.00 0.00 C ATOM 40 C CYS A 3 -5.773 8.414 -3.339 1.00 0.00 C ATOM 41 O CYS A 3 -5.385 7.404 -2.753 1.00 0.00 O ATOM 42 CB CYS A 3 -3.357 8.952 -3.721 1.00 0.00 C ATOM 43 SG CYS A 3 -2.835 7.241 -4.056 1.00 0.00 S ATOM 0 H CYS A 3 -5.529 10.948 -3.100 1.00 0.00 H new ATOM 0 HA CYS A 3 -4.947 9.044 -5.187 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.681 9.631 -4.241 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.248 9.148 -2.654 1.00 0.00 H new ATOM 48 N HIS A 4 -7.046 8.799 -3.330 1.00 0.00 N ATOM 49 CA HIS A 4 -8.069 8.034 -2.617 1.00 0.00 C ATOM 50 C HIS A 4 -7.645 7.725 -1.181 1.00 0.00 C ATOM 51 O HIS A 4 -6.583 8.154 -0.731 1.00 0.00 O ATOM 52 CB HIS A 4 -8.369 6.721 -3.354 1.00 0.00 C ATOM 53 CG HIS A 4 -8.022 6.743 -4.813 1.00 0.00 C ATOM 54 ND1 HIS A 4 -7.354 5.714 -5.443 1.00 0.00 N ATOM 55 CD2 HIS A 4 -8.261 7.673 -5.767 1.00 0.00 C ATOM 56 CE1 HIS A 4 -7.197 6.012 -6.720 1.00 0.00 C ATOM 57 NE2 HIS A 4 -7.740 7.195 -6.944 1.00 0.00 N ATOM 0 H HIS A 4 -7.394 9.632 -3.805 1.00 0.00 H new ATOM 0 HA HIS A 4 -8.968 8.649 -2.585 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -7.818 5.913 -2.873 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -9.429 6.491 -3.247 1.00 0.00 H new ATOM 0 HD1 HIS A 4 -7.032 4.857 -4.993 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -8.768 8.617 -5.628 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -6.707 5.393 -7.457 1.00 0.00 H new ATOM 66 N THR A 5 -8.487 6.975 -0.471 1.00 0.00 N ATOM 67 CA THR A 5 -8.202 6.602 0.911 1.00 0.00 C ATOM 68 C THR A 5 -6.944 5.724 0.988 1.00 0.00 C ATOM 69 O THR A 5 -5.917 6.057 0.397 1.00 0.00 O ATOM 70 CB THR A 5 -9.412 5.879 1.516 1.00 0.00 C ATOM 71 OG1 THR A 5 -9.509 4.558 1.014 1.00 0.00 O ATOM 72 CG2 THR A 5 -10.727 6.573 1.238 1.00 0.00 C ATOM 0 H THR A 5 -9.371 6.615 -0.831 1.00 0.00 H new ATOM 0 HA THR A 5 -8.012 7.507 1.488 1.00 0.00 H new ATOM 0 HB THR A 5 -9.240 5.882 2.592 1.00 0.00 H new ATOM 0 HG1 THR A 5 -10.286 4.113 1.413 1.00 0.00 H new ATOM 0 HG21 THR A 5 -11.540 6.008 1.694 1.00 0.00 H new ATOM 0 HG22 THR A 5 -10.703 7.579 1.658 1.00 0.00 H new ATOM 0 HG23 THR A 5 -10.886 6.633 0.161 1.00 0.00 H new ATOM 80 N THR A 6 -7.022 4.607 1.717 1.00 0.00 N ATOM 81 CA THR A 6 -5.885 3.704 1.859 1.00 0.00 C ATOM 82 C THR A 6 -5.967 2.554 0.856 1.00 0.00 C ATOM 83 O THR A 6 -5.503 1.447 1.127 1.00 0.00 O ATOM 84 CB THR A 6 -5.825 3.147 3.284 1.00 0.00 C ATOM 85 OG1 THR A 6 -6.753 2.088 3.446 1.00 0.00 O ATOM 86 CG2 THR A 6 -6.124 4.181 4.348 1.00 0.00 C ATOM 0 H THR A 6 -7.861 4.310 2.216 1.00 0.00 H new ATOM 0 HA THR A 6 -4.977 4.273 1.657 1.00 0.00 H new ATOM 0 HB THR A 6 -4.799 2.802 3.414 1.00 0.00 H new ATOM 0 HG1 THR A 6 -6.699 1.743 4.362 1.00 0.00 H new ATOM 0 HG21 THR A 6 -6.064 3.718 5.333 1.00 0.00 H new ATOM 0 HG22 THR A 6 -5.397 4.991 4.283 1.00 0.00 H new ATOM 0 HG23 THR A 6 -7.127 4.580 4.196 1.00 0.00 H new ATOM 94 N ALA A 7 -6.561 2.823 -0.304 1.00 0.00 N ATOM 95 CA ALA A 7 -6.702 1.811 -1.344 1.00 0.00 C ATOM 96 C ALA A 7 -7.529 0.627 -0.850 1.00 0.00 C ATOM 97 O ALA A 7 -7.104 -0.524 -0.944 1.00 0.00 O ATOM 98 CB ALA A 7 -5.331 1.343 -1.813 1.00 0.00 C ATOM 0 H ALA A 7 -6.952 3.733 -0.546 1.00 0.00 H new ATOM 0 HA ALA A 7 -7.228 2.260 -2.186 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -5.450 0.587 -2.590 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -4.775 2.190 -2.214 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.785 0.916 -0.972 1.00 0.00 H new ATOM 104 N THR A 8 -8.714 0.921 -0.325 1.00 0.00 N ATOM 105 CA THR A 8 -9.602 -0.118 0.182 1.00 0.00 C ATOM 106 C THR A 8 -10.635 -0.509 -0.874 1.00 0.00 C ATOM 107 O THR A 8 -10.477 -0.190 -2.053 1.00 0.00 O ATOM 108 CB THR A 8 -10.304 0.362 1.455 1.00 0.00 C ATOM 109 OG1 THR A 8 -11.275 1.348 1.151 1.00 0.00 O ATOM 110 CG2 THR A 8 -9.355 0.954 2.474 1.00 0.00 C ATOM 0 H THR A 8 -9.081 1.869 -0.240 1.00 0.00 H new ATOM 0 HA THR A 8 -9.002 -0.997 0.419 1.00 0.00 H new ATOM 0 HB THR A 8 -10.765 -0.528 1.884 1.00 0.00 H new ATOM 0 HG1 THR A 8 -11.714 1.641 1.977 1.00 0.00 H new ATOM 0 HG21 THR A 8 -9.917 1.274 3.351 1.00 0.00 H new ATOM 0 HG22 THR A 8 -8.621 0.203 2.767 1.00 0.00 H new ATOM 0 HG23 THR A 8 -8.842 1.812 2.039 1.00 0.00 H new ATOM 223 N PRO A 17 -4.638 15.194 3.911 1.00 0.00 N ATOM 224 CA PRO A 17 -4.526 16.517 4.534 1.00 0.00 C ATOM 225 C PRO A 17 -3.078 16.886 4.861 1.00 0.00 C ATOM 226 O PRO A 17 -2.630 17.990 4.552 1.00 0.00 O ATOM 227 CB PRO A 17 -5.350 16.391 5.821 1.00 0.00 C ATOM 228 CG PRO A 17 -6.246 15.220 5.600 1.00 0.00 C ATOM 229 CD PRO A 17 -5.496 14.286 4.692 1.00 0.00 C ATOM 0 HA PRO A 17 -4.879 17.304 3.868 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -4.706 16.236 6.687 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -5.926 17.297 6.010 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -6.491 14.733 6.544 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -7.188 15.530 5.148 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -4.908 13.562 5.256 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -6.171 13.719 4.051 1.00 0.00 H new ATOM 237 N PRO A 18 -2.323 15.965 5.492 1.00 0.00 N ATOM 238 CA PRO A 18 -0.929 16.202 5.857 1.00 0.00 C ATOM 239 C PRO A 18 0.037 15.847 4.731 1.00 0.00 C ATOM 240 O PRO A 18 -0.367 15.312 3.698 1.00 0.00 O ATOM 241 CB PRO A 18 -0.738 15.260 7.041 1.00 0.00 C ATOM 242 CG PRO A 18 -1.613 14.091 6.729 1.00 0.00 C ATOM 243 CD PRO A 18 -2.765 14.618 5.904 1.00 0.00 C ATOM 0 HA PRO A 18 -0.726 17.250 6.076 1.00 0.00 H new ATOM 0 HB2 PRO A 18 0.305 14.959 7.146 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -1.028 15.735 7.978 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -1.060 13.330 6.179 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -1.975 13.623 7.645 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -2.962 13.981 5.041 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -3.686 14.661 6.486 1.00 0.00 H new ATOM 251 N GLY A 19 1.317 16.146 4.940 1.00 0.00 N ATOM 252 CA GLY A 19 2.326 15.849 3.938 1.00 0.00 C ATOM 253 C GLY A 19 1.982 16.410 2.571 1.00 0.00 C ATOM 254 O GLY A 19 1.075 17.232 2.439 1.00 0.00 O ATOM 0 H GLY A 19 1.673 16.589 5.787 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.284 16.256 4.262 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.448 14.769 3.862 1.00 0.00 H new ATOM 258 N GLU A 20 2.708 15.962 1.553 1.00 0.00 N ATOM 259 CA GLU A 20 2.479 16.416 0.187 1.00 0.00 C ATOM 260 C GLU A 20 1.662 15.382 -0.590 1.00 0.00 C ATOM 261 O GLU A 20 0.895 14.622 0.001 1.00 0.00 O ATOM 262 CB GLU A 20 3.816 16.686 -0.511 1.00 0.00 C ATOM 263 CG GLU A 20 3.787 17.880 -1.454 1.00 0.00 C ATOM 264 CD GLU A 20 4.845 18.914 -1.120 1.00 0.00 C ATOM 265 OE1 GLU A 20 4.720 19.571 -0.064 1.00 0.00 O ATOM 266 OE2 GLU A 20 5.798 19.068 -1.913 1.00 0.00 O ATOM 0 H GLU A 20 3.463 15.282 1.649 1.00 0.00 H new ATOM 0 HA GLU A 20 1.911 17.346 0.217 1.00 0.00 H new ATOM 0 HB2 GLU A 20 4.583 16.851 0.245 1.00 0.00 H new ATOM 0 HB3 GLU A 20 4.108 15.798 -1.073 1.00 0.00 H new ATOM 0 HG2 GLU A 20 3.933 17.534 -2.477 1.00 0.00 H new ATOM 0 HG3 GLU A 20 2.803 18.347 -1.413 1.00 0.00 H new ATOM 273 N ASN A 21 1.817 15.363 -1.911 1.00 0.00 N ATOM 274 CA ASN A 21 1.081 14.425 -2.751 1.00 0.00 C ATOM 275 C ASN A 21 1.983 13.305 -3.264 1.00 0.00 C ATOM 276 O ASN A 21 2.210 13.181 -4.468 1.00 0.00 O ATOM 277 CB ASN A 21 0.453 15.168 -3.929 1.00 0.00 C ATOM 278 CG ASN A 21 1.469 15.998 -4.689 1.00 0.00 C ATOM 279 OD1 ASN A 21 2.637 16.074 -4.305 1.00 0.00 O ATOM 280 ND2 ASN A 21 1.031 16.626 -5.772 1.00 0.00 N ATOM 0 H ASN A 21 2.444 15.985 -2.421 1.00 0.00 H new ATOM 0 HA ASN A 21 0.298 13.972 -2.143 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -0.006 14.449 -4.607 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -0.344 15.816 -3.564 1.00 0.00 H new ATOM 0 HD21 ASN A 21 1.670 17.199 -6.323 1.00 0.00 H new ATOM 0 HD22 ASN A 21 0.055 16.536 -6.054 1.00 0.00 H new ATOM 287 N LEU A 22 2.487 12.484 -2.347 1.00 0.00 N ATOM 288 CA LEU A 22 3.355 11.369 -2.714 1.00 0.00 C ATOM 289 C LEU A 22 2.679 10.025 -2.439 1.00 0.00 C ATOM 290 O LEU A 22 3.310 8.977 -2.559 1.00 0.00 O ATOM 291 CB LEU A 22 4.680 11.452 -1.954 1.00 0.00 C ATOM 292 CG LEU A 22 5.716 12.402 -2.558 1.00 0.00 C ATOM 293 CD1 LEU A 22 6.240 11.852 -3.875 1.00 0.00 C ATOM 294 CD2 LEU A 22 5.118 13.788 -2.756 1.00 0.00 C ATOM 0 H LEU A 22 2.310 12.569 -1.346 1.00 0.00 H new ATOM 0 HA LEU A 22 3.551 11.439 -3.784 1.00 0.00 H new ATOM 0 HB2 LEU A 22 4.475 11.766 -0.931 1.00 0.00 H new ATOM 0 HB3 LEU A 22 5.113 10.453 -1.900 1.00 0.00 H new ATOM 0 HG LEU A 22 6.553 12.485 -1.864 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.976 12.541 -4.290 1.00 0.00 H new ATOM 0 HD12 LEU A 22 6.707 10.882 -3.704 1.00 0.00 H new ATOM 0 HD13 LEU A 22 5.413 11.738 -4.576 1.00 0.00 H new ATOM 0 HD21 LEU A 22 5.869 14.450 -3.186 1.00 0.00 H new ATOM 0 HD22 LEU A 22 4.263 13.723 -3.429 1.00 0.00 H new ATOM 0 HD23 LEU A 22 4.793 14.185 -1.794 1.00 0.00 H new ATOM 306 N CYS A 23 1.391 10.076 -2.074 1.00 0.00 N ATOM 307 CA CYS A 23 0.585 8.883 -1.774 1.00 0.00 C ATOM 308 C CYS A 23 1.440 7.687 -1.345 1.00 0.00 C ATOM 309 O CYS A 23 1.203 6.556 -1.763 1.00 0.00 O ATOM 310 CB CYS A 23 -0.307 8.528 -2.976 1.00 0.00 C ATOM 311 SG CYS A 23 -1.270 6.987 -2.791 1.00 0.00 S ATOM 0 H CYS A 23 0.875 10.951 -1.978 1.00 0.00 H new ATOM 0 HA CYS A 23 -0.051 9.125 -0.922 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -0.998 9.352 -3.153 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.321 8.443 -3.863 1.00 0.00 H new ATOM 316 N TYR A 24 2.421 7.954 -0.481 1.00 0.00 N ATOM 317 CA TYR A 24 3.313 6.921 0.051 1.00 0.00 C ATOM 318 C TYR A 24 2.557 5.612 0.276 1.00 0.00 C ATOM 319 O TYR A 24 1.976 5.396 1.340 1.00 0.00 O ATOM 320 CB TYR A 24 3.906 7.401 1.378 1.00 0.00 C ATOM 321 CG TYR A 24 5.412 7.402 1.434 1.00 0.00 C ATOM 322 CD1 TYR A 24 6.173 7.909 0.390 1.00 0.00 C ATOM 323 CD2 TYR A 24 6.071 6.900 2.545 1.00 0.00 C ATOM 324 CE1 TYR A 24 7.553 7.914 0.456 1.00 0.00 C ATOM 325 CE2 TYR A 24 7.447 6.900 2.619 1.00 0.00 C ATOM 326 CZ TYR A 24 8.185 7.406 1.573 1.00 0.00 C ATOM 327 OH TYR A 24 9.558 7.408 1.645 1.00 0.00 O ATOM 0 H TYR A 24 2.620 8.891 -0.130 1.00 0.00 H new ATOM 0 HA TYR A 24 4.108 6.741 -0.672 1.00 0.00 H new ATOM 0 HB2 TYR A 24 3.549 8.412 1.575 1.00 0.00 H new ATOM 0 HB3 TYR A 24 3.527 6.767 2.180 1.00 0.00 H new ATOM 0 HD1 TYR A 24 5.680 8.305 -0.486 1.00 0.00 H new ATOM 0 HD2 TYR A 24 5.496 6.502 3.368 1.00 0.00 H new ATOM 0 HE1 TYR A 24 8.134 8.313 -0.362 1.00 0.00 H new ATOM 0 HE2 TYR A 24 7.944 6.505 3.493 1.00 0.00 H new ATOM 0 HH TYR A 24 9.914 6.653 1.131 1.00 0.00 H new ATOM 337 N ARG A 25 2.554 4.749 -0.733 1.00 0.00 N ATOM 338 CA ARG A 25 1.853 3.477 -0.639 1.00 0.00 C ATOM 339 C ARG A 25 2.803 2.349 -0.255 1.00 0.00 C ATOM 340 O ARG A 25 3.501 1.794 -1.104 1.00 0.00 O ATOM 341 CB ARG A 25 1.161 3.152 -1.965 1.00 0.00 C ATOM 342 CG ARG A 25 2.086 3.222 -3.170 1.00 0.00 C ATOM 343 CD ARG A 25 1.879 2.040 -4.104 1.00 0.00 C ATOM 344 NE ARG A 25 2.322 2.332 -5.465 1.00 0.00 N ATOM 345 CZ ARG A 25 2.236 1.469 -6.475 1.00 0.00 C ATOM 346 NH1 ARG A 25 1.724 0.260 -6.282 1.00 0.00 N ATOM 347 NH2 ARG A 25 2.661 1.816 -7.683 1.00 0.00 N ATOM 0 H ARG A 25 3.028 4.907 -1.622 1.00 0.00 H new ATOM 0 HA ARG A 25 1.100 3.568 0.144 1.00 0.00 H new ATOM 0 HB2 ARG A 25 0.732 2.152 -1.905 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.333 3.846 -2.112 1.00 0.00 H new ATOM 0 HG2 ARG A 25 1.908 4.151 -3.712 1.00 0.00 H new ATOM 0 HG3 ARG A 25 3.122 3.243 -2.833 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.425 1.177 -3.723 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.823 1.769 -4.117 1.00 0.00 H new ATOM 0 HE ARG A 25 2.721 3.252 -5.653 1.00 0.00 H new ATOM 0 HH11 ARG A 25 1.394 -0.012 -5.356 1.00 0.00 H new ATOM 0 HH12 ARG A 25 1.661 -0.397 -7.060 1.00 0.00 H new ATOM 0 HH21 ARG A 25 3.054 2.744 -7.838 1.00 0.00 H new ATOM 0 HH22 ARG A 25 2.595 1.154 -8.456 1.00 0.00 H new ATOM 361 N LYS A 26 2.813 2.005 1.028 1.00 0.00 N ATOM 362 CA LYS A 26 3.664 0.930 1.520 1.00 0.00 C ATOM 363 C LYS A 26 3.169 -0.405 0.980 1.00 0.00 C ATOM 364 O LYS A 26 2.155 -0.465 0.286 1.00 0.00 O ATOM 365 CB LYS A 26 3.664 0.909 3.053 1.00 0.00 C ATOM 366 CG LYS A 26 5.042 0.724 3.666 1.00 0.00 C ATOM 367 CD LYS A 26 4.958 0.087 5.045 1.00 0.00 C ATOM 368 CE LYS A 26 5.276 -1.399 4.994 1.00 0.00 C ATOM 369 NZ LYS A 26 4.471 -2.174 5.979 1.00 0.00 N ATOM 0 H LYS A 26 2.242 2.454 1.744 1.00 0.00 H new ATOM 0 HA LYS A 26 4.684 1.101 1.175 1.00 0.00 H new ATOM 0 HB2 LYS A 26 3.236 1.842 3.419 1.00 0.00 H new ATOM 0 HB3 LYS A 26 3.014 0.104 3.396 1.00 0.00 H new ATOM 0 HG2 LYS A 26 5.651 0.100 3.012 1.00 0.00 H new ATOM 0 HG3 LYS A 26 5.541 1.690 3.740 1.00 0.00 H new ATOM 0 HD2 LYS A 26 5.653 0.586 5.720 1.00 0.00 H new ATOM 0 HD3 LYS A 26 3.958 0.232 5.453 1.00 0.00 H new ATOM 0 HE2 LYS A 26 5.083 -1.777 3.990 1.00 0.00 H new ATOM 0 HE3 LYS A 26 6.337 -1.550 5.193 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 4.718 -3.182 5.912 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 4.674 -1.831 6.940 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 3.459 -2.051 5.774 1.00 0.00 H new ATOM 383 N MET A 27 3.882 -1.474 1.303 1.00 0.00 N ATOM 384 CA MET A 27 3.500 -2.802 0.846 1.00 0.00 C ATOM 385 C MET A 27 4.435 -3.858 1.419 1.00 0.00 C ATOM 386 O MET A 27 5.515 -3.541 1.914 1.00 0.00 O ATOM 387 CB MET A 27 3.514 -2.864 -0.683 1.00 0.00 C ATOM 388 CG MET A 27 2.907 -4.139 -1.245 1.00 0.00 C ATOM 389 SD MET A 27 2.587 -4.035 -3.015 1.00 0.00 S ATOM 390 CE MET A 27 3.997 -4.929 -3.665 1.00 0.00 C ATOM 0 H MET A 27 4.725 -1.448 1.877 1.00 0.00 H new ATOM 0 HA MET A 27 2.489 -3.006 1.198 1.00 0.00 H new ATOM 0 HB2 MET A 27 2.969 -2.007 -1.078 1.00 0.00 H new ATOM 0 HB3 MET A 27 4.543 -2.776 -1.033 1.00 0.00 H new ATOM 0 HG2 MET A 27 3.580 -4.974 -1.050 1.00 0.00 H new ATOM 0 HG3 MET A 27 1.974 -4.353 -0.723 1.00 0.00 H new ATOM 0 HE1 MET A 27 3.943 -4.952 -4.753 1.00 0.00 H new ATOM 0 HE2 MET A 27 4.917 -4.431 -3.358 1.00 0.00 H new ATOM 0 HE3 MET A 27 3.990 -5.949 -3.280 1.00 0.00 H new ATOM 400 N TRP A 28 4.015 -5.114 1.344 1.00 0.00 N ATOM 401 CA TRP A 28 4.817 -6.216 1.852 1.00 0.00 C ATOM 402 C TRP A 28 5.440 -7.000 0.690 1.00 0.00 C ATOM 403 O TRP A 28 5.932 -6.400 -0.266 1.00 0.00 O ATOM 404 CB TRP A 28 3.957 -7.116 2.745 1.00 0.00 C ATOM 405 CG TRP A 28 4.744 -7.840 3.795 1.00 0.00 C ATOM 406 CD1 TRP A 28 6.054 -8.220 3.722 1.00 0.00 C ATOM 407 CD2 TRP A 28 4.272 -8.268 5.077 1.00 0.00 C ATOM 408 NE1 TRP A 28 6.424 -8.860 4.879 1.00 0.00 N ATOM 409 CE2 TRP A 28 5.349 -8.903 5.727 1.00 0.00 C ATOM 410 CE3 TRP A 28 3.045 -8.178 5.739 1.00 0.00 C ATOM 411 CZ2 TRP A 28 5.232 -9.442 7.005 1.00 0.00 C ATOM 412 CZ3 TRP A 28 2.932 -8.714 7.008 1.00 0.00 C ATOM 413 CH2 TRP A 28 4.020 -9.338 7.629 1.00 0.00 C ATOM 0 H TRP A 28 3.123 -5.394 0.936 1.00 0.00 H new ATOM 0 HA TRP A 28 5.633 -5.822 2.457 1.00 0.00 H new ATOM 0 HB2 TRP A 28 3.191 -6.510 3.229 1.00 0.00 H new ATOM 0 HB3 TRP A 28 3.439 -7.845 2.122 1.00 0.00 H new ATOM 0 HD1 TRP A 28 6.704 -8.043 2.878 1.00 0.00 H new ATOM 0 HE1 TRP A 28 7.349 -9.242 5.075 1.00 0.00 H new ATOM 0 HE3 TRP A 28 2.200 -7.698 5.268 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 6.069 -9.925 7.487 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 1.988 -8.650 7.529 1.00 0.00 H new ATOM 0 HH2 TRP A 28 3.900 -9.746 8.622 1.00 0.00 H new ATOM 424 N CYS A 29 5.426 -8.332 0.764 1.00 0.00 N ATOM 425 CA CYS A 29 5.998 -9.158 -0.295 1.00 0.00 C ATOM 426 C CYS A 29 7.524 -9.058 -0.289 1.00 0.00 C ATOM 427 O CYS A 29 8.121 -8.625 0.696 1.00 0.00 O ATOM 428 CB CYS A 29 5.446 -8.739 -1.662 1.00 0.00 C ATOM 429 SG CYS A 29 4.654 -10.092 -2.593 1.00 0.00 S ATOM 0 H CYS A 29 5.027 -8.857 1.542 1.00 0.00 H new ATOM 0 HA CYS A 29 5.716 -10.194 -0.109 1.00 0.00 H new ATOM 0 HB2 CYS A 29 4.721 -7.938 -1.519 1.00 0.00 H new ATOM 0 HB3 CYS A 29 6.260 -8.329 -2.260 1.00 0.00 H new ATOM 434 N ASP A 30 8.150 -9.461 -1.394 1.00 0.00 N ATOM 435 CA ASP A 30 9.604 -9.414 -1.516 1.00 0.00 C ATOM 436 C ASP A 30 10.065 -10.074 -2.814 1.00 0.00 C ATOM 437 O ASP A 30 11.099 -10.742 -2.846 1.00 0.00 O ATOM 438 CB ASP A 30 10.267 -10.099 -0.315 1.00 0.00 C ATOM 439 CG ASP A 30 11.244 -9.189 0.403 1.00 0.00 C ATOM 440 OD1 ASP A 30 10.789 -8.331 1.189 1.00 0.00 O ATOM 441 OD2 ASP A 30 12.464 -9.334 0.180 1.00 0.00 O ATOM 0 H ASP A 30 7.671 -9.824 -2.218 1.00 0.00 H new ATOM 0 HA ASP A 30 9.905 -8.367 -1.536 1.00 0.00 H new ATOM 0 HB2 ASP A 30 9.497 -10.425 0.384 1.00 0.00 H new ATOM 0 HB3 ASP A 30 10.790 -10.994 -0.653 1.00 0.00 H new ATOM 446 N ALA A 31 9.294 -9.884 -3.883 1.00 0.00 N ATOM 447 CA ALA A 31 9.622 -10.460 -5.188 1.00 0.00 C ATOM 448 C ALA A 31 9.303 -11.954 -5.237 1.00 0.00 C ATOM 449 O ALA A 31 8.581 -12.412 -6.122 1.00 0.00 O ATOM 450 CB ALA A 31 11.087 -10.219 -5.530 1.00 0.00 C ATOM 0 H ALA A 31 8.435 -9.334 -3.872 1.00 0.00 H new ATOM 0 HA ALA A 31 9.002 -9.961 -5.933 1.00 0.00 H new ATOM 0 HB1 ALA A 31 11.310 -10.655 -6.504 1.00 0.00 H new ATOM 0 HB2 ALA A 31 11.282 -9.147 -5.559 1.00 0.00 H new ATOM 0 HB3 ALA A 31 11.719 -10.682 -4.772 1.00 0.00 H new ATOM 456 N PHE A 32 9.851 -12.711 -4.288 1.00 0.00 N ATOM 457 CA PHE A 32 9.632 -14.155 -4.228 1.00 0.00 C ATOM 458 C PHE A 32 8.157 -14.514 -4.410 1.00 0.00 C ATOM 459 O PHE A 32 7.831 -15.593 -4.904 1.00 0.00 O ATOM 460 CB PHE A 32 10.142 -14.712 -2.897 1.00 0.00 C ATOM 461 CG PHE A 32 10.859 -16.024 -3.033 1.00 0.00 C ATOM 462 CD1 PHE A 32 10.147 -17.207 -3.155 1.00 0.00 C ATOM 463 CD2 PHE A 32 12.243 -16.074 -3.040 1.00 0.00 C ATOM 464 CE1 PHE A 32 10.803 -18.416 -3.283 1.00 0.00 C ATOM 465 CE2 PHE A 32 12.905 -17.281 -3.168 1.00 0.00 C ATOM 466 CZ PHE A 32 12.184 -18.453 -3.289 1.00 0.00 C ATOM 0 H PHE A 32 10.452 -12.347 -3.548 1.00 0.00 H new ATOM 0 HA PHE A 32 10.189 -14.605 -5.049 1.00 0.00 H new ATOM 0 HB2 PHE A 32 10.814 -13.985 -2.442 1.00 0.00 H new ATOM 0 HB3 PHE A 32 9.299 -14.836 -2.217 1.00 0.00 H new ATOM 0 HD1 PHE A 32 9.067 -17.183 -3.150 1.00 0.00 H new ATOM 0 HD2 PHE A 32 12.811 -15.160 -2.944 1.00 0.00 H new ATOM 0 HE1 PHE A 32 10.237 -19.331 -3.378 1.00 0.00 H new ATOM 0 HE2 PHE A 32 13.985 -17.307 -3.173 1.00 0.00 H new ATOM 0 HZ PHE A 32 12.699 -19.397 -3.388 1.00 0.00 H new ATOM 476 N CYS A 33 7.270 -13.607 -4.012 1.00 0.00 N ATOM 477 CA CYS A 33 5.832 -13.845 -4.144 1.00 0.00 C ATOM 478 C CYS A 33 5.354 -13.482 -5.546 1.00 0.00 C ATOM 479 O CYS A 33 5.704 -12.429 -6.080 1.00 0.00 O ATOM 480 CB CYS A 33 5.015 -13.069 -3.093 1.00 0.00 C ATOM 481 SG CYS A 33 5.883 -11.680 -2.290 1.00 0.00 S ATOM 0 H CYS A 33 7.516 -12.707 -3.599 1.00 0.00 H new ATOM 0 HA CYS A 33 5.669 -14.909 -3.971 1.00 0.00 H new ATOM 0 HB2 CYS A 33 4.114 -12.684 -3.571 1.00 0.00 H new ATOM 0 HB3 CYS A 33 4.692 -13.768 -2.321 1.00 0.00 H new ATOM 486 N SER A 34 4.558 -14.367 -6.138 1.00 0.00 N ATOM 487 CA SER A 34 4.033 -14.152 -7.483 1.00 0.00 C ATOM 488 C SER A 34 3.105 -12.943 -7.529 1.00 0.00 C ATOM 489 O SER A 34 1.882 -13.086 -7.570 1.00 0.00 O ATOM 490 CB SER A 34 3.290 -15.399 -7.965 1.00 0.00 C ATOM 491 OG SER A 34 2.229 -15.736 -7.085 1.00 0.00 O ATOM 0 H SER A 34 4.261 -15.242 -5.706 1.00 0.00 H new ATOM 0 HA SER A 34 4.877 -13.957 -8.145 1.00 0.00 H new ATOM 0 HB2 SER A 34 2.895 -15.226 -8.966 1.00 0.00 H new ATOM 0 HB3 SER A 34 3.986 -16.235 -8.037 1.00 0.00 H new ATOM 0 HG SER A 34 1.678 -14.943 -6.918 1.00 0.00 H new ATOM 497 N SER A 35 3.694 -11.751 -7.527 1.00 0.00 N ATOM 498 CA SER A 35 2.926 -10.511 -7.575 1.00 0.00 C ATOM 499 C SER A 35 1.804 -10.513 -6.538 1.00 0.00 C ATOM 500 O SER A 35 0.627 -10.405 -6.881 1.00 0.00 O ATOM 501 CB SER A 35 2.342 -10.306 -8.974 1.00 0.00 C ATOM 502 OG SER A 35 1.484 -9.179 -9.009 1.00 0.00 O ATOM 0 H SER A 35 4.705 -11.617 -7.493 1.00 0.00 H new ATOM 0 HA SER A 35 3.603 -9.689 -7.342 1.00 0.00 H new ATOM 0 HB2 SER A 35 3.150 -10.174 -9.693 1.00 0.00 H new ATOM 0 HB3 SER A 35 1.790 -11.196 -9.275 1.00 0.00 H new ATOM 0 HG SER A 35 0.706 -9.342 -8.436 1.00 0.00 H new ATOM 508 N ARG A 36 2.176 -10.637 -5.268 1.00 0.00 N ATOM 509 CA ARG A 36 1.198 -10.652 -4.187 1.00 0.00 C ATOM 510 C ARG A 36 1.152 -9.292 -3.479 1.00 0.00 C ATOM 511 O ARG A 36 0.645 -8.320 -4.039 1.00 0.00 O ATOM 512 CB ARG A 36 1.520 -11.781 -3.202 1.00 0.00 C ATOM 513 CG ARG A 36 1.465 -13.167 -3.826 1.00 0.00 C ATOM 514 CD ARG A 36 0.050 -13.538 -4.243 1.00 0.00 C ATOM 515 NE ARG A 36 -0.517 -14.581 -3.391 1.00 0.00 N ATOM 516 CZ ARG A 36 -0.202 -15.870 -3.488 1.00 0.00 C ATOM 517 NH1 ARG A 36 0.674 -16.281 -4.396 1.00 0.00 N ATOM 518 NH2 ARG A 36 -0.764 -16.753 -2.673 1.00 0.00 N ATOM 0 H ARG A 36 3.145 -10.728 -4.963 1.00 0.00 H new ATOM 0 HA ARG A 36 0.210 -10.838 -4.608 1.00 0.00 H new ATOM 0 HB2 ARG A 36 2.515 -11.618 -2.787 1.00 0.00 H new ATOM 0 HB3 ARG A 36 0.817 -11.738 -2.370 1.00 0.00 H new ATOM 0 HG2 ARG A 36 2.122 -13.202 -4.695 1.00 0.00 H new ATOM 0 HG3 ARG A 36 1.840 -13.902 -3.114 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -0.584 -12.652 -4.202 1.00 0.00 H new ATOM 0 HD3 ARG A 36 0.055 -13.879 -5.278 1.00 0.00 H new ATOM 0 HE ARG A 36 -1.194 -14.305 -2.680 1.00 0.00 H new ATOM 0 HH11 ARG A 36 1.111 -15.607 -5.025 1.00 0.00 H new ATOM 0 HH12 ARG A 36 0.911 -17.271 -4.465 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -1.437 -16.444 -1.972 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -0.523 -17.741 -2.747 1.00 0.00 H new ATOM 532 N GLY A 37 1.681 -9.216 -2.256 1.00 0.00 N ATOM 533 CA GLY A 37 1.679 -7.960 -1.526 1.00 0.00 C ATOM 534 C GLY A 37 0.320 -7.612 -0.941 1.00 0.00 C ATOM 535 O GLY A 37 -0.024 -8.061 0.148 1.00 0.00 O ATOM 0 H GLY A 37 2.108 -9.999 -1.762 1.00 0.00 H new ATOM 0 HA2 GLY A 37 2.412 -8.014 -0.721 1.00 0.00 H new ATOM 0 HA3 GLY A 37 1.997 -7.159 -2.193 1.00 0.00 H new ATOM 539 N LYS A 38 -0.444 -6.802 -1.673 1.00 0.00 N ATOM 540 CA LYS A 38 -1.778 -6.363 -1.247 1.00 0.00 C ATOM 541 C LYS A 38 -1.850 -6.071 0.252 1.00 0.00 C ATOM 542 O LYS A 38 -2.909 -6.205 0.862 1.00 0.00 O ATOM 543 CB LYS A 38 -2.844 -7.389 -1.643 1.00 0.00 C ATOM 544 CG LYS A 38 -2.547 -8.801 -1.176 1.00 0.00 C ATOM 545 CD LYS A 38 -1.779 -9.580 -2.228 1.00 0.00 C ATOM 546 CE LYS A 38 -2.171 -11.053 -2.247 1.00 0.00 C ATOM 547 NZ LYS A 38 -3.644 -11.251 -2.127 1.00 0.00 N ATOM 0 H LYS A 38 -0.158 -6.430 -2.579 1.00 0.00 H new ATOM 0 HA LYS A 38 -1.978 -5.426 -1.767 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -3.804 -7.076 -1.233 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -2.946 -7.390 -2.728 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -1.970 -8.767 -0.252 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -3.481 -9.315 -0.949 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -1.964 -9.143 -3.209 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -0.710 -9.492 -2.036 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -1.820 -11.507 -3.174 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -1.670 -11.570 -1.429 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -3.939 -12.041 -2.736 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -3.886 -11.467 -1.139 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -4.136 -10.384 -2.422 1.00 0.00 H new ATOM 627 N GLY A 43 0.073 6.596 3.551 1.00 0.00 N ATOM 628 CA GLY A 43 1.364 7.232 3.721 1.00 0.00 C ATOM 629 C GLY A 43 1.369 8.695 3.318 1.00 0.00 C ATOM 630 O GLY A 43 1.331 9.579 4.175 1.00 0.00 O ATOM 0 HA2 GLY A 43 1.668 7.148 4.764 1.00 0.00 H new ATOM 0 HA3 GLY A 43 2.106 6.696 3.129 1.00 0.00 H new ATOM 634 N CYS A 44 1.430 8.959 2.013 1.00 0.00 N ATOM 635 CA CYS A 44 1.456 10.332 1.515 1.00 0.00 C ATOM 636 C CYS A 44 2.609 11.115 2.148 1.00 0.00 C ATOM 637 O CYS A 44 2.407 11.883 3.089 1.00 0.00 O ATOM 638 CB CYS A 44 0.120 11.027 1.792 1.00 0.00 C ATOM 639 SG CYS A 44 -0.896 11.290 0.301 1.00 0.00 S ATOM 0 H CYS A 44 1.462 8.244 1.286 1.00 0.00 H new ATOM 0 HA CYS A 44 1.614 10.303 0.437 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -0.448 10.431 2.507 1.00 0.00 H new ATOM 0 HB3 CYS A 44 0.313 11.991 2.263 1.00 0.00 H new ATOM 0 HG CYS A 44 -2.006 11.880 0.631 1.00 0.00 H new ATOM 644 N ALA A 45 3.817 10.904 1.628 1.00 0.00 N ATOM 645 CA ALA A 45 5.009 11.576 2.141 1.00 0.00 C ATOM 646 C ALA A 45 5.350 12.819 1.317 1.00 0.00 C ATOM 647 O ALA A 45 4.499 13.352 0.605 1.00 0.00 O ATOM 648 CB ALA A 45 6.184 10.608 2.162 1.00 0.00 C ATOM 0 H ALA A 45 3.996 10.271 0.849 1.00 0.00 H new ATOM 0 HA ALA A 45 4.801 11.905 3.159 1.00 0.00 H new ATOM 0 HB1 ALA A 45 7.068 11.117 2.546 1.00 0.00 H new ATOM 0 HB2 ALA A 45 5.946 9.761 2.805 1.00 0.00 H new ATOM 0 HB3 ALA A 45 6.380 10.252 1.151 1.00 0.00 H new ATOM 654 N ALA A 46 6.597 13.279 1.423 1.00 0.00 N ATOM 655 CA ALA A 46 7.039 14.461 0.691 1.00 0.00 C ATOM 656 C ALA A 46 8.556 14.604 0.727 1.00 0.00 C ATOM 657 O ALA A 46 9.080 15.669 1.050 1.00 0.00 O ATOM 658 CB ALA A 46 6.382 15.707 1.260 1.00 0.00 C ATOM 0 H ALA A 46 7.315 12.851 2.007 1.00 0.00 H new ATOM 0 HA ALA A 46 6.738 14.341 -0.350 1.00 0.00 H new ATOM 0 HB1 ALA A 46 6.720 16.582 0.705 1.00 0.00 H new ATOM 0 HB2 ALA A 46 5.299 15.619 1.174 1.00 0.00 H new ATOM 0 HB3 ALA A 46 6.655 15.815 2.310 1.00 0.00 H new ATOM 664 N THR A 47 9.256 13.527 0.390 1.00 0.00 N ATOM 665 CA THR A 47 10.715 13.546 0.385 1.00 0.00 C ATOM 666 C THR A 47 11.283 12.179 0.001 1.00 0.00 C ATOM 667 O THR A 47 12.326 12.092 -0.645 1.00 0.00 O ATOM 668 CB THR A 47 11.245 13.994 1.753 1.00 0.00 C ATOM 669 OG1 THR A 47 12.553 13.496 1.981 1.00 0.00 O ATOM 670 CG2 THR A 47 10.375 13.557 2.916 1.00 0.00 C ATOM 0 H THR A 47 8.841 12.636 0.118 1.00 0.00 H new ATOM 0 HA THR A 47 11.045 14.263 -0.366 1.00 0.00 H new ATOM 0 HB THR A 47 11.241 15.083 1.711 1.00 0.00 H new ATOM 0 HG1 THR A 47 12.869 13.797 2.859 1.00 0.00 H new ATOM 0 HG21 THR A 47 10.812 13.910 3.850 1.00 0.00 H new ATOM 0 HG22 THR A 47 9.376 13.978 2.801 1.00 0.00 H new ATOM 0 HG23 THR A 47 10.311 12.469 2.933 1.00 0.00 H new ATOM 678 N CYS A 48 10.578 11.119 0.390 1.00 0.00 N ATOM 679 CA CYS A 48 10.986 9.747 0.080 1.00 0.00 C ATOM 680 C CYS A 48 12.255 9.304 0.819 1.00 0.00 C ATOM 681 O CYS A 48 13.030 8.512 0.282 1.00 0.00 O ATOM 682 CB CYS A 48 11.198 9.585 -1.427 1.00 0.00 C ATOM 683 SG CYS A 48 9.661 9.627 -2.402 1.00 0.00 S ATOM 0 H CYS A 48 9.713 11.184 0.926 1.00 0.00 H new ATOM 0 HA CYS A 48 10.174 9.106 0.424 1.00 0.00 H new ATOM 0 HB2 CYS A 48 11.860 10.377 -1.777 1.00 0.00 H new ATOM 0 HB3 CYS A 48 11.707 8.639 -1.612 1.00 0.00 H new ATOM 688 N PRO A 49 12.484 9.761 2.068 1.00 0.00 N ATOM 689 CA PRO A 49 13.650 9.348 2.843 1.00 0.00 C ATOM 690 C PRO A 49 13.350 8.085 3.647 1.00 0.00 C ATOM 691 O PRO A 49 14.082 7.725 4.570 1.00 0.00 O ATOM 692 CB PRO A 49 13.849 10.536 3.771 1.00 0.00 C ATOM 693 CG PRO A 49 12.459 10.988 4.074 1.00 0.00 C ATOM 694 CD PRO A 49 11.630 10.678 2.847 1.00 0.00 C ATOM 0 HA PRO A 49 14.521 9.109 2.233 1.00 0.00 H new ATOM 0 HB2 PRO A 49 14.383 10.251 4.677 1.00 0.00 H new ATOM 0 HB3 PRO A 49 14.431 11.324 3.293 1.00 0.00 H new ATOM 0 HG2 PRO A 49 12.065 10.471 4.949 1.00 0.00 H new ATOM 0 HG3 PRO A 49 12.438 12.055 4.297 1.00 0.00 H new ATOM 0 HD2 PRO A 49 10.681 10.212 3.113 1.00 0.00 H new ATOM 0 HD3 PRO A 49 11.395 11.581 2.284 1.00 0.00 H new ATOM 702 N SER A 50 12.242 7.437 3.294 1.00 0.00 N ATOM 703 CA SER A 50 11.781 6.231 3.963 1.00 0.00 C ATOM 704 C SER A 50 12.211 4.978 3.215 1.00 0.00 C ATOM 705 O SER A 50 11.432 4.038 3.055 1.00 0.00 O ATOM 706 CB SER A 50 10.266 6.277 4.043 1.00 0.00 C ATOM 707 OG SER A 50 9.795 5.745 5.268 1.00 0.00 O ATOM 0 H SER A 50 11.637 7.739 2.530 1.00 0.00 H new ATOM 0 HA SER A 50 12.222 6.191 4.959 1.00 0.00 H new ATOM 0 HB2 SER A 50 9.926 7.307 3.938 1.00 0.00 H new ATOM 0 HB3 SER A 50 9.839 5.714 3.213 1.00 0.00 H new ATOM 0 HG SER A 50 8.838 5.933 5.360 1.00 0.00 H new ATOM 713 N LYS A 51 13.448 4.981 2.754 1.00 0.00 N ATOM 714 CA LYS A 51 14.005 3.853 2.008 1.00 0.00 C ATOM 715 C LYS A 51 13.441 3.813 0.593 1.00 0.00 C ATOM 716 O LYS A 51 12.422 4.440 0.304 1.00 0.00 O ATOM 717 CB LYS A 51 13.721 2.524 2.718 1.00 0.00 C ATOM 718 CG LYS A 51 14.303 2.440 4.121 1.00 0.00 C ATOM 719 CD LYS A 51 14.623 1.002 4.502 1.00 0.00 C ATOM 720 CE LYS A 51 14.351 0.739 5.975 1.00 0.00 C ATOM 721 NZ LYS A 51 13.579 -0.518 6.180 1.00 0.00 N ATOM 0 H LYS A 51 14.097 5.758 2.882 1.00 0.00 H new ATOM 0 HA LYS A 51 15.085 3.993 1.957 1.00 0.00 H new ATOM 0 HB2 LYS A 51 12.643 2.375 2.773 1.00 0.00 H new ATOM 0 HB3 LYS A 51 14.125 1.709 2.118 1.00 0.00 H new ATOM 0 HG2 LYS A 51 15.209 3.044 4.178 1.00 0.00 H new ATOM 0 HG3 LYS A 51 13.595 2.859 4.836 1.00 0.00 H new ATOM 0 HD2 LYS A 51 14.026 0.322 3.894 1.00 0.00 H new ATOM 0 HD3 LYS A 51 15.669 0.791 4.281 1.00 0.00 H new ATOM 0 HE2 LYS A 51 15.297 0.676 6.514 1.00 0.00 H new ATOM 0 HE3 LYS A 51 13.798 1.578 6.398 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 13.414 -0.662 7.197 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 12.666 -0.449 5.687 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 14.118 -1.322 5.799 1.00 0.00 H new ATOM 735 N LYS A 52 14.113 3.079 -0.289 1.00 0.00 N ATOM 736 CA LYS A 52 13.677 2.970 -1.675 1.00 0.00 C ATOM 737 C LYS A 52 13.577 1.508 -2.130 1.00 0.00 C ATOM 738 O LYS A 52 12.473 1.003 -2.337 1.00 0.00 O ATOM 739 CB LYS A 52 14.620 3.766 -2.580 1.00 0.00 C ATOM 740 CG LYS A 52 14.430 5.267 -2.464 1.00 0.00 C ATOM 741 CD LYS A 52 15.653 5.943 -1.861 1.00 0.00 C ATOM 742 CE LYS A 52 15.953 7.268 -2.543 1.00 0.00 C ATOM 743 NZ LYS A 52 17.384 7.654 -2.401 1.00 0.00 N ATOM 0 H LYS A 52 14.959 2.553 -0.069 1.00 0.00 H new ATOM 0 HA LYS A 52 12.675 3.392 -1.750 1.00 0.00 H new ATOM 0 HB2 LYS A 52 15.651 3.516 -2.330 1.00 0.00 H new ATOM 0 HB3 LYS A 52 14.461 3.465 -3.615 1.00 0.00 H new ATOM 0 HG2 LYS A 52 14.231 5.686 -3.450 1.00 0.00 H new ATOM 0 HG3 LYS A 52 13.556 5.477 -1.847 1.00 0.00 H new ATOM 0 HD2 LYS A 52 15.489 6.110 -0.796 1.00 0.00 H new ATOM 0 HD3 LYS A 52 16.516 5.283 -1.951 1.00 0.00 H new ATOM 0 HE2 LYS A 52 15.699 7.198 -3.601 1.00 0.00 H new ATOM 0 HE3 LYS A 52 15.323 8.047 -2.115 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 17.548 8.563 -2.879 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 17.620 7.746 -1.392 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 17.985 6.923 -2.832 1.00 0.00 H new ATOM 757 N PRO A 53 14.714 0.798 -2.303 1.00 0.00 N ATOM 758 CA PRO A 53 14.697 -0.603 -2.744 1.00 0.00 C ATOM 759 C PRO A 53 14.079 -1.544 -1.711 1.00 0.00 C ATOM 760 O PRO A 53 13.066 -2.191 -1.977 1.00 0.00 O ATOM 761 CB PRO A 53 16.177 -0.937 -2.955 1.00 0.00 C ATOM 762 CG PRO A 53 16.919 0.043 -2.113 1.00 0.00 C ATOM 763 CD PRO A 53 16.087 1.293 -2.097 1.00 0.00 C ATOM 0 HA PRO A 53 14.086 -0.731 -3.638 1.00 0.00 H new ATOM 0 HB2 PRO A 53 16.397 -1.961 -2.654 1.00 0.00 H new ATOM 0 HB3 PRO A 53 16.456 -0.846 -4.005 1.00 0.00 H new ATOM 0 HG2 PRO A 53 17.064 -0.342 -1.103 1.00 0.00 H new ATOM 0 HG3 PRO A 53 17.909 0.239 -2.524 1.00 0.00 H new ATOM 0 HD2 PRO A 53 16.183 1.827 -1.151 1.00 0.00 H new ATOM 0 HD3 PRO A 53 16.386 1.984 -2.885 1.00 0.00 H new ATOM 771 N TYR A 54 14.698 -1.622 -0.535 1.00 0.00 N ATOM 772 CA TYR A 54 14.207 -2.499 0.539 1.00 0.00 C ATOM 773 C TYR A 54 12.729 -2.256 0.833 1.00 0.00 C ATOM 774 O TYR A 54 12.094 -1.400 0.217 1.00 0.00 O ATOM 775 CB TYR A 54 15.036 -2.289 1.809 1.00 0.00 C ATOM 776 CG TYR A 54 16.267 -1.472 1.542 1.00 0.00 C ATOM 777 CD1 TYR A 54 17.389 -2.050 0.973 1.00 0.00 C ATOM 778 CD2 TYR A 54 16.281 -0.114 1.798 1.00 0.00 C ATOM 779 CE1 TYR A 54 18.498 -1.294 0.671 1.00 0.00 C ATOM 780 CE2 TYR A 54 17.385 0.652 1.508 1.00 0.00 C ATOM 781 CZ TYR A 54 18.495 0.061 0.940 1.00 0.00 C ATOM 782 OH TYR A 54 19.600 0.824 0.640 1.00 0.00 O ATOM 0 H TYR A 54 15.537 -1.093 -0.297 1.00 0.00 H new ATOM 0 HA TYR A 54 14.314 -3.530 0.202 1.00 0.00 H new ATOM 0 HB2 TYR A 54 14.426 -1.792 2.563 1.00 0.00 H new ATOM 0 HB3 TYR A 54 15.324 -3.257 2.219 1.00 0.00 H new ATOM 0 HD1 TYR A 54 17.394 -3.109 0.763 1.00 0.00 H new ATOM 0 HD2 TYR A 54 15.410 0.353 2.233 1.00 0.00 H new ATOM 0 HE1 TYR A 54 19.366 -1.757 0.226 1.00 0.00 H new ATOM 0 HE2 TYR A 54 17.384 1.710 1.723 1.00 0.00 H new ATOM 0 HH TYR A 54 19.432 1.756 0.891 1.00 0.00 H new ATOM 838 N THR A 58 8.161 2.855 -1.979 1.00 0.00 N ATOM 839 CA THR A 58 8.578 3.374 -3.279 1.00 0.00 C ATOM 840 C THR A 58 7.810 4.644 -3.634 1.00 0.00 C ATOM 841 O THR A 58 7.633 4.965 -4.809 1.00 0.00 O ATOM 842 CB THR A 58 8.370 2.319 -4.367 1.00 0.00 C ATOM 843 OG1 THR A 58 6.991 2.055 -4.556 1.00 0.00 O ATOM 844 CG2 THR A 58 9.052 1.004 -4.061 1.00 0.00 C ATOM 0 HA THR A 58 9.639 3.618 -3.217 1.00 0.00 H new ATOM 0 HB THR A 58 8.816 2.741 -5.267 1.00 0.00 H new ATOM 0 HG1 THR A 58 6.520 2.149 -3.702 1.00 0.00 H new ATOM 0 HG21 THR A 58 8.865 0.300 -4.872 1.00 0.00 H new ATOM 0 HG22 THR A 58 10.125 1.165 -3.961 1.00 0.00 H new ATOM 0 HG23 THR A 58 8.658 0.598 -3.130 1.00 0.00 H new ATOM 852 N CYS A 59 7.353 5.362 -2.609 1.00 0.00 N ATOM 853 CA CYS A 59 6.598 6.596 -2.812 1.00 0.00 C ATOM 854 C CYS A 59 5.452 6.375 -3.795 1.00 0.00 C ATOM 855 O CYS A 59 5.231 5.256 -4.260 1.00 0.00 O ATOM 856 CB CYS A 59 7.511 7.716 -3.322 1.00 0.00 C ATOM 857 SG CYS A 59 9.211 7.667 -2.672 1.00 0.00 S ATOM 0 H CYS A 59 7.493 5.110 -1.631 1.00 0.00 H new ATOM 0 HA CYS A 59 6.183 6.893 -1.849 1.00 0.00 H new ATOM 0 HB2 CYS A 59 7.551 7.666 -4.410 1.00 0.00 H new ATOM 0 HB3 CYS A 59 7.065 8.676 -3.063 1.00 0.00 H new ATOM 862 N CYS A 60 4.721 7.440 -4.107 1.00 0.00 N ATOM 863 CA CYS A 60 3.603 7.339 -5.032 1.00 0.00 C ATOM 864 C CYS A 60 3.535 8.573 -5.945 1.00 0.00 C ATOM 865 O CYS A 60 4.214 8.620 -6.971 1.00 0.00 O ATOM 866 CB CYS A 60 2.306 7.136 -4.243 1.00 0.00 C ATOM 867 SG CYS A 60 1.013 6.217 -5.142 1.00 0.00 S ATOM 0 H CYS A 60 4.883 8.376 -3.735 1.00 0.00 H new ATOM 0 HA CYS A 60 3.746 6.476 -5.682 1.00 0.00 H new ATOM 0 HB2 CYS A 60 2.536 6.605 -3.319 1.00 0.00 H new ATOM 0 HB3 CYS A 60 1.911 8.112 -3.960 1.00 0.00 H new ATOM 872 N SER A 61 2.732 9.573 -5.576 1.00 0.00 N ATOM 873 CA SER A 61 2.611 10.793 -6.373 1.00 0.00 C ATOM 874 C SER A 61 2.243 10.482 -7.824 1.00 0.00 C ATOM 875 O SER A 61 2.217 9.321 -8.235 1.00 0.00 O ATOM 876 CB SER A 61 3.924 11.585 -6.325 1.00 0.00 C ATOM 877 OG SER A 61 4.101 12.370 -7.492 1.00 0.00 O ATOM 0 H SER A 61 2.158 9.561 -4.733 1.00 0.00 H new ATOM 0 HA SER A 61 1.808 11.393 -5.944 1.00 0.00 H new ATOM 0 HB2 SER A 61 3.929 12.231 -5.447 1.00 0.00 H new ATOM 0 HB3 SER A 61 4.762 10.896 -6.218 1.00 0.00 H new ATOM 0 HG SER A 61 4.946 12.863 -7.430 1.00 0.00 H new ATOM 883 N THR A 62 1.963 11.533 -8.594 1.00 0.00 N ATOM 884 CA THR A 62 1.602 11.387 -10.003 1.00 0.00 C ATOM 885 C THR A 62 0.180 10.862 -10.157 1.00 0.00 C ATOM 886 O THR A 62 -0.032 9.676 -10.413 1.00 0.00 O ATOM 887 CB THR A 62 2.587 10.454 -10.713 1.00 0.00 C ATOM 888 OG1 THR A 62 3.885 10.586 -10.164 1.00 0.00 O ATOM 889 CG2 THR A 62 2.690 10.711 -12.202 1.00 0.00 C ATOM 0 H THR A 62 1.980 12.498 -8.264 1.00 0.00 H new ATOM 0 HA THR A 62 1.652 12.373 -10.464 1.00 0.00 H new ATOM 0 HB THR A 62 2.193 9.449 -10.561 1.00 0.00 H new ATOM 0 HG1 THR A 62 4.500 9.981 -10.629 1.00 0.00 H new ATOM 0 HG21 THR A 62 3.404 10.016 -12.643 1.00 0.00 H new ATOM 0 HG22 THR A 62 1.713 10.569 -12.664 1.00 0.00 H new ATOM 0 HG23 THR A 62 3.027 11.734 -12.372 1.00 0.00 H new ATOM 897 N ASP A 63 -0.793 11.755 -10.001 1.00 0.00 N ATOM 898 CA ASP A 63 -2.201 11.389 -10.124 1.00 0.00 C ATOM 899 C ASP A 63 -2.535 10.198 -9.233 1.00 0.00 C ATOM 900 O ASP A 63 -1.678 9.691 -8.511 1.00 0.00 O ATOM 901 CB ASP A 63 -2.542 11.061 -11.579 1.00 0.00 C ATOM 902 CG ASP A 63 -2.882 12.297 -12.389 1.00 0.00 C ATOM 903 OD1 ASP A 63 -2.506 13.408 -11.961 1.00 0.00 O ATOM 904 OD2 ASP A 63 -3.521 12.153 -13.452 1.00 0.00 O ATOM 0 H ASP A 63 -0.632 12.740 -9.789 1.00 0.00 H new ATOM 0 HA ASP A 63 -2.799 12.241 -9.801 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -1.697 10.549 -12.040 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -3.385 10.371 -11.604 1.00 0.00 H new ATOM 909 N LYS A 64 -3.787 9.756 -9.290 1.00 0.00 N ATOM 910 CA LYS A 64 -4.233 8.622 -8.490 1.00 0.00 C ATOM 911 C LYS A 64 -3.387 7.388 -8.786 1.00 0.00 C ATOM 912 O LYS A 64 -3.720 6.591 -9.663 1.00 0.00 O ATOM 913 CB LYS A 64 -5.708 8.322 -8.768 1.00 0.00 C ATOM 914 CG LYS A 64 -6.081 8.390 -10.241 1.00 0.00 C ATOM 915 CD LYS A 64 -6.832 9.671 -10.569 1.00 0.00 C ATOM 916 CE LYS A 64 -7.864 9.448 -11.663 1.00 0.00 C ATOM 917 NZ LYS A 64 -9.221 9.189 -11.107 1.00 0.00 N ATOM 0 H LYS A 64 -4.510 10.166 -9.881 1.00 0.00 H new ATOM 0 HA LYS A 64 -4.116 8.881 -7.438 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -5.945 7.328 -8.388 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -6.324 9.030 -8.214 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -5.178 8.331 -10.849 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -6.697 7.529 -10.501 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -7.326 10.044 -9.672 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -6.125 10.438 -10.885 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -7.899 10.323 -12.312 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -7.559 8.604 -12.282 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -9.893 9.043 -11.887 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -9.194 8.339 -10.508 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -9.524 10.004 -10.537 1.00 0.00 H new ATOM 931 N CYS A 65 -2.290 7.238 -8.052 1.00 0.00 N ATOM 932 CA CYS A 65 -1.397 6.099 -8.244 1.00 0.00 C ATOM 933 C CYS A 65 -1.764 4.943 -7.326 1.00 0.00 C ATOM 934 O CYS A 65 -0.887 4.301 -6.744 1.00 0.00 O ATOM 935 CB CYS A 65 0.060 6.497 -8.004 1.00 0.00 C ATOM 936 SG CYS A 65 0.336 7.534 -6.530 1.00 0.00 S ATOM 0 H CYS A 65 -1.998 7.887 -7.321 1.00 0.00 H new ATOM 0 HA CYS A 65 -1.513 5.774 -9.278 1.00 0.00 H new ATOM 0 HB2 CYS A 65 0.659 5.591 -7.911 1.00 0.00 H new ATOM 0 HB3 CYS A 65 0.425 7.032 -8.881 1.00 0.00 H new ATOM 941 N ASN A 66 -3.055 4.669 -7.197 1.00 0.00 N ATOM 942 CA ASN A 66 -3.505 3.578 -6.350 1.00 0.00 C ATOM 943 C ASN A 66 -3.986 2.400 -7.198 1.00 0.00 C ATOM 944 O ASN A 66 -5.171 2.298 -7.518 1.00 0.00 O ATOM 945 CB ASN A 66 -4.623 4.051 -5.416 1.00 0.00 C ATOM 946 CG ASN A 66 -4.155 4.196 -3.981 1.00 0.00 C ATOM 947 OD1 ASN A 66 -3.102 3.682 -3.604 1.00 0.00 O ATOM 948 ND2 ASN A 66 -4.939 4.898 -3.171 1.00 0.00 N ATOM 0 H ASN A 66 -3.802 5.183 -7.664 1.00 0.00 H new ATOM 0 HA ASN A 66 -2.662 3.246 -5.744 1.00 0.00 H new ATOM 0 HB2 ASN A 66 -5.007 5.008 -5.769 1.00 0.00 H new ATOM 0 HB3 ASN A 66 -5.450 3.342 -5.456 1.00 0.00 H new ATOM 0 HD21 ASN A 66 -4.677 5.028 -2.194 1.00 0.00 H new ATOM 0 HD22 ASN A 66 -5.804 5.307 -3.526 1.00 0.00 H new ATOM 955 N PRO A 67 -3.066 1.498 -7.582 1.00 0.00 N ATOM 956 CA PRO A 67 -3.397 0.327 -8.404 1.00 0.00 C ATOM 957 C PRO A 67 -4.161 -0.748 -7.634 1.00 0.00 C ATOM 958 O PRO A 67 -4.580 -1.752 -8.209 1.00 0.00 O ATOM 959 CB PRO A 67 -2.026 -0.201 -8.827 1.00 0.00 C ATOM 960 CG PRO A 67 -1.111 0.221 -7.731 1.00 0.00 C ATOM 961 CD PRO A 67 -1.628 1.550 -7.253 1.00 0.00 C ATOM 0 HA PRO A 67 -4.052 0.592 -9.234 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -2.036 -1.285 -8.941 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -1.718 0.217 -9.785 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -1.106 -0.510 -6.923 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -0.085 0.307 -8.089 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -1.465 1.683 -6.183 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -1.131 2.379 -7.756 1.00 0.00 H new ATOM 969 N HIS A 68 -4.340 -0.538 -6.332 1.00 0.00 N ATOM 970 CA HIS A 68 -5.052 -1.502 -5.496 1.00 0.00 C ATOM 971 C HIS A 68 -4.286 -2.823 -5.436 1.00 0.00 C ATOM 972 O HIS A 68 -3.237 -2.966 -6.064 1.00 0.00 O ATOM 973 CB HIS A 68 -6.472 -1.737 -6.029 1.00 0.00 C ATOM 974 CG HIS A 68 -7.021 -0.596 -6.833 1.00 0.00 C ATOM 975 ND1 HIS A 68 -7.501 -0.743 -8.118 1.00 0.00 N ATOM 976 CD2 HIS A 68 -7.164 0.716 -6.529 1.00 0.00 C ATOM 977 CE1 HIS A 68 -7.913 0.430 -8.569 1.00 0.00 C ATOM 978 NE2 HIS A 68 -7.720 1.330 -7.624 1.00 0.00 N ATOM 0 H HIS A 68 -4.004 0.287 -5.835 1.00 0.00 H new ATOM 0 HA HIS A 68 -5.124 -1.092 -4.488 1.00 0.00 H new ATOM 0 HB2 HIS A 68 -6.473 -2.636 -6.646 1.00 0.00 H new ATOM 0 HB3 HIS A 68 -7.138 -1.928 -5.187 1.00 0.00 H new ATOM 0 HD2 HIS A 68 -6.891 1.191 -5.598 1.00 0.00 H new ATOM 0 HE1 HIS A 68 -8.336 0.619 -9.545 1.00 0.00 H new ATOM 0 HE2 HIS A 68 -7.947 2.322 -7.695 1.00 0.00 H new ATOM 987 N PRO A 69 -4.796 -3.813 -4.678 1.00 0.00 N ATOM 988 CA PRO A 69 -4.141 -5.119 -4.547 1.00 0.00 C ATOM 989 C PRO A 69 -3.780 -5.728 -5.897 1.00 0.00 C ATOM 990 O PRO A 69 -4.641 -5.919 -6.755 1.00 0.00 O ATOM 991 CB PRO A 69 -5.194 -5.974 -3.841 1.00 0.00 C ATOM 992 CG PRO A 69 -6.016 -5.001 -3.072 1.00 0.00 C ATOM 993 CD PRO A 69 -6.041 -3.738 -3.890 1.00 0.00 C ATOM 0 HA PRO A 69 -3.197 -5.047 -4.007 1.00 0.00 H new ATOM 0 HB2 PRO A 69 -5.801 -6.526 -4.558 1.00 0.00 H new ATOM 0 HB3 PRO A 69 -4.731 -6.709 -3.183 1.00 0.00 H new ATOM 0 HG2 PRO A 69 -7.025 -5.383 -2.913 1.00 0.00 H new ATOM 0 HG3 PRO A 69 -5.585 -4.819 -2.087 1.00 0.00 H new ATOM 0 HD2 PRO A 69 -6.920 -3.693 -4.532 1.00 0.00 H new ATOM 0 HD3 PRO A 69 -6.063 -2.851 -3.257 1.00 0.00 H new ATOM 1001 N LYS A 70 -2.498 -6.034 -6.078 1.00 0.00 N ATOM 1002 CA LYS A 70 -2.023 -6.625 -7.324 1.00 0.00 C ATOM 1003 C LYS A 70 -1.912 -8.142 -7.200 1.00 0.00 C ATOM 1004 O LYS A 70 -1.071 -8.766 -7.847 1.00 0.00 O ATOM 1005 CB LYS A 70 -0.664 -6.035 -7.710 1.00 0.00 C ATOM 1006 CG LYS A 70 0.371 -6.105 -6.598 1.00 0.00 C ATOM 1007 CD LYS A 70 0.837 -4.720 -6.177 1.00 0.00 C ATOM 1008 CE LYS A 70 -0.212 -4.012 -5.334 1.00 0.00 C ATOM 1009 NZ LYS A 70 0.147 -2.589 -5.081 1.00 0.00 N ATOM 0 H LYS A 70 -1.771 -5.883 -5.379 1.00 0.00 H new ATOM 0 HA LYS A 70 -2.748 -6.393 -8.104 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -0.283 -6.565 -8.583 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -0.800 -4.994 -8.003 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -0.053 -6.624 -5.738 1.00 0.00 H new ATOM 0 HG3 LYS A 70 1.227 -6.691 -6.933 1.00 0.00 H new ATOM 0 HD2 LYS A 70 1.765 -4.803 -5.611 1.00 0.00 H new ATOM 0 HD3 LYS A 70 1.057 -4.124 -7.063 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -1.176 -4.059 -5.840 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -0.325 -4.532 -4.383 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -0.669 -2.093 -4.668 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 0.949 -2.545 -4.420 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 0.412 -2.133 -5.977 1.00 0.00 H new ATOM 1023 N GLN A 71 -2.762 -8.728 -6.364 1.00 0.00 N ATOM 1024 CA GLN A 71 -2.756 -10.171 -6.154 1.00 0.00 C ATOM 1025 C GLN A 71 -3.112 -10.914 -7.439 1.00 0.00 C ATOM 1026 O GLN A 71 -2.524 -11.950 -7.749 1.00 0.00 O ATOM 1027 CB GLN A 71 -3.734 -10.549 -5.041 1.00 0.00 C ATOM 1028 CG GLN A 71 -5.174 -10.162 -5.333 1.00 0.00 C ATOM 1029 CD GLN A 71 -5.989 -11.319 -5.875 1.00 0.00 C ATOM 1030 OE1 GLN A 71 -5.450 -12.237 -6.495 1.00 0.00 O ATOM 1031 NE2 GLN A 71 -7.296 -11.281 -5.645 1.00 0.00 N ATOM 0 H GLN A 71 -3.464 -8.226 -5.821 1.00 0.00 H new ATOM 0 HA GLN A 71 -1.749 -10.465 -5.858 1.00 0.00 H new ATOM 0 HB2 GLN A 71 -3.683 -11.625 -4.875 1.00 0.00 H new ATOM 0 HB3 GLN A 71 -3.419 -10.069 -4.115 1.00 0.00 H new ATOM 0 HG2 GLN A 71 -5.639 -9.791 -4.420 1.00 0.00 H new ATOM 0 HG3 GLN A 71 -5.188 -9.344 -6.053 1.00 0.00 H new ATOM 0 HE21 GLN A 71 -7.700 -10.501 -5.127 1.00 0.00 H new ATOM 0 HE22 GLN A 71 -7.896 -12.032 -5.987 1.00 0.00 H new ATOM 1301 N CYS B 192 -6.266 -4.042 2.348 1.00 0.00 N ATOM 1302 CA CYS B 192 -7.322 -3.478 1.507 1.00 0.00 C ATOM 1303 C CYS B 192 -8.613 -4.224 1.650 1.00 0.00 C ATOM 1304 O CYS B 192 -8.677 -5.332 2.185 1.00 0.00 O ATOM 1305 CB CYS B 192 -6.923 -3.524 0.015 1.00 0.00 C ATOM 1306 SG CYS B 192 -8.289 -3.808 -1.210 1.00 0.00 S ATOM 0 HA CYS B 192 -7.455 -2.449 1.840 1.00 0.00 H new ATOM 0 HB2 CYS B 192 -6.433 -2.583 -0.235 1.00 0.00 H new ATOM 0 HB3 CYS B 192 -6.182 -4.313 -0.114 1.00 0.00 H new ATOM 1311 N CYS B 193 -9.618 -3.634 1.045 1.00 0.00 N ATOM 1312 CA CYS B 193 -10.914 -4.243 0.952 1.00 0.00 C ATOM 1313 C CYS B 193 -11.366 -4.861 2.280 1.00 0.00 C ATOM 1314 O CYS B 193 -11.796 -6.012 2.321 1.00 0.00 O ATOM 1315 CB CYS B 193 -10.828 -5.301 -0.162 1.00 0.00 C ATOM 1316 SG CYS B 193 -9.117 -5.637 -0.778 1.00 0.00 S ATOM 0 H CYS B 193 -9.554 -2.716 0.604 1.00 0.00 H new ATOM 0 HA CYS B 193 -11.665 -3.489 0.718 1.00 0.00 H new ATOM 0 HB2 CYS B 193 -11.256 -6.233 0.207 1.00 0.00 H new ATOM 0 HB3 CYS B 193 -11.444 -4.977 -1.001 1.00 0.00 H new ATOM 1321 N PRO B 194 -11.280 -4.098 3.388 1.00 0.00 N ATOM 1322 CA PRO B 194 -11.687 -4.576 4.705 1.00 0.00 C ATOM 1323 C PRO B 194 -13.173 -4.346 4.973 1.00 0.00 C ATOM 1324 O PRO B 194 -13.784 -5.048 5.778 1.00 0.00 O ATOM 1325 CB PRO B 194 -10.841 -3.717 5.637 1.00 0.00 C ATOM 1326 CG PRO B 194 -10.740 -2.406 4.935 1.00 0.00 C ATOM 1327 CD PRO B 194 -10.783 -2.707 3.453 1.00 0.00 C ATOM 0 HA PRO B 194 -11.544 -5.650 4.824 1.00 0.00 H new ATOM 0 HB2 PRO B 194 -11.310 -3.610 6.615 1.00 0.00 H new ATOM 0 HB3 PRO B 194 -9.858 -4.157 5.802 1.00 0.00 H new ATOM 0 HG2 PRO B 194 -11.561 -1.749 5.221 1.00 0.00 H new ATOM 0 HG3 PRO B 194 -9.815 -1.894 5.200 1.00 0.00 H new ATOM 0 HD2 PRO B 194 -11.445 -2.021 2.925 1.00 0.00 H new ATOM 0 HD3 PRO B 194 -9.797 -2.613 2.997 1.00 0.00 H new ATOM 1335 N ASP B 195 -13.744 -3.351 4.297 1.00 0.00 N ATOM 1336 CA ASP B 195 -15.155 -3.021 4.467 1.00 0.00 C ATOM 1337 C ASP B 195 -16.015 -3.710 3.413 1.00 0.00 C ATOM 1338 O ASP B 195 -15.528 -4.528 2.631 1.00 0.00 O ATOM 1339 CB ASP B 195 -15.357 -1.507 4.393 1.00 0.00 C ATOM 1340 CG ASP B 195 -14.374 -0.748 5.264 1.00 0.00 C ATOM 1341 OD1 ASP B 195 -13.815 -1.359 6.198 1.00 0.00 O ATOM 1342 OD2 ASP B 195 -14.163 0.457 5.011 1.00 0.00 O ATOM 0 H ASP B 195 -13.251 -2.761 3.627 1.00 0.00 H new ATOM 0 HA ASP B 195 -15.466 -3.379 5.449 1.00 0.00 H new ATOM 0 HB2 ASP B 195 -15.250 -1.179 3.359 1.00 0.00 H new ATOM 0 HB3 ASP B 195 -16.374 -1.264 4.701 1.00 0.00 H new ATOM 1347 N THR B 196 -17.300 -3.373 3.404 1.00 0.00 N ATOM 1348 CA THR B 196 -18.241 -3.952 2.454 1.00 0.00 C ATOM 1349 C THR B 196 -19.493 -3.096 2.311 1.00 0.00 C ATOM 1350 O THR B 196 -20.608 -3.620 2.311 1.00 0.00 O ATOM 1351 CB THR B 196 -18.624 -5.368 2.888 1.00 0.00 C ATOM 1352 OG1 THR B 196 -17.575 -5.966 3.629 1.00 0.00 O ATOM 1353 CG2 THR B 196 -18.946 -6.284 1.728 1.00 0.00 C ATOM 0 H THR B 196 -17.715 -2.699 4.047 1.00 0.00 H new ATOM 0 HA THR B 196 -17.749 -3.991 1.482 1.00 0.00 H new ATOM 0 HB THR B 196 -19.521 -5.250 3.496 1.00 0.00 H new ATOM 0 HG1 THR B 196 -17.839 -6.870 3.899 1.00 0.00 H new ATOM 0 HG21 THR B 196 -19.209 -7.272 2.107 1.00 0.00 H new ATOM 0 HG22 THR B 196 -19.785 -5.876 1.164 1.00 0.00 H new ATOM 0 HG23 THR B 196 -18.076 -6.365 1.076 1.00 0.00 H new ATOM 1361 N PRO B 197 -19.342 -1.770 2.108 1.00 0.00 N ATOM 1362 CA PRO B 197 -20.483 -0.891 1.879 1.00 0.00 C ATOM 1363 C PRO B 197 -20.995 -1.111 0.458 1.00 0.00 C ATOM 1364 O PRO B 197 -21.721 -0.295 -0.108 1.00 0.00 O ATOM 1365 CB PRO B 197 -19.909 0.528 2.039 1.00 0.00 C ATOM 1366 CG PRO B 197 -18.472 0.351 2.426 1.00 0.00 C ATOM 1367 CD PRO B 197 -18.078 -1.035 2.002 1.00 0.00 C ATOM 0 HA PRO B 197 -21.316 -1.069 2.559 1.00 0.00 H new ATOM 0 HB2 PRO B 197 -19.996 1.091 1.110 1.00 0.00 H new ATOM 0 HB3 PRO B 197 -20.453 1.085 2.802 1.00 0.00 H new ATOM 0 HG2 PRO B 197 -17.845 1.098 1.938 1.00 0.00 H new ATOM 0 HG3 PRO B 197 -18.342 0.478 3.501 1.00 0.00 H new ATOM 0 HD2 PRO B 197 -17.683 -1.052 0.986 1.00 0.00 H new ATOM 0 HD3 PRO B 197 -17.309 -1.455 2.650 1.00 0.00 H new ATOM 1375 N TYR B 198 -20.560 -2.240 -0.101 1.00 0.00 N ATOM 1376 CA TYR B 198 -20.881 -2.658 -1.445 1.00 0.00 C ATOM 1377 C TYR B 198 -22.275 -3.277 -1.516 1.00 0.00 C ATOM 1378 O TYR B 198 -23.044 -2.898 -2.425 1.00 0.00 O ATOM 1379 CB TYR B 198 -19.822 -3.680 -1.871 1.00 0.00 C ATOM 1380 CG TYR B 198 -20.014 -4.220 -3.270 1.00 0.00 C ATOM 1381 CD1 TYR B 198 -21.034 -5.119 -3.555 1.00 0.00 C ATOM 1382 CD2 TYR B 198 -19.174 -3.831 -4.306 1.00 0.00 C ATOM 1383 CE1 TYR B 198 -21.212 -5.615 -4.832 1.00 0.00 C ATOM 1384 CE2 TYR B 198 -19.346 -4.323 -5.586 1.00 0.00 C ATOM 1385 CZ TYR B 198 -20.365 -5.214 -5.844 1.00 0.00 C ATOM 1386 OH TYR B 198 -20.538 -5.706 -7.118 1.00 0.00 O ATOM 0 H TYR B 198 -19.958 -2.900 0.391 1.00 0.00 H new ATOM 0 HA TYR B 198 -20.882 -1.796 -2.112 1.00 0.00 H new ATOM 0 HB2 TYR B 198 -18.838 -3.217 -1.804 1.00 0.00 H new ATOM 0 HB3 TYR B 198 -19.832 -4.512 -1.167 1.00 0.00 H new ATOM 0 HD1 TYR B 198 -21.699 -5.435 -2.765 1.00 0.00 H new ATOM 0 HD2 TYR B 198 -18.374 -3.133 -4.108 1.00 0.00 H new ATOM 0 HE1 TYR B 198 -22.010 -6.313 -5.037 1.00 0.00 H new ATOM 0 HE2 TYR B 198 -18.685 -4.011 -6.381 1.00 0.00 H new ATOM 0 HH TYR B 198 -19.859 -5.323 -7.712 1.00 0.00 H new