USER MOD reduce.3.24.130724 H: found=0, std=0, add=592, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 592 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 6 HIS : no HD1:sc= -0.207 X(o=-0.2,f=-0.0036) USER MOD Set 1.2: A 20 TYR OH : rot 122:sc= 0.00226 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot -130:sc= -1.16! USER MOD Single : A 12 ASN : amide:sc= -0.998 K(o=-1,f=-3.9!) USER MOD Single : A 16 ASN : amide:sc= -13.6! C(o=-14!,f=-14!) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot 145:sc= -3.05! USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ -134:sc= -0.0659 (180deg=-0.617) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 SER OG : rot 72:sc= 1.09 USER MOD Single : A 47 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 49 THR OG1 : rot 180:sc= -1.5 USER MOD Single : A 51 LYS NZ :NH3+ -104:sc=-0.00468 (180deg=-0.132) USER MOD Single : A 53 ASN :FLIP amide:sc= -0.0479 F(o=-0.85,f=-0.048) USER MOD Single : A 54 ASN : amide:sc= -12.6! C(o=-13!,f=-22!) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 MET CE :methyl 160:sc= -4.41! (180deg=-6.39!) USER MOD Single : A 66 THR OG1 : rot -170:sc= -1.85! USER MOD Single : A 68 SER OG : rot 180:sc= 0 USER MOD Single : A 69 ASN : amide:sc= -1.21! C(o=-1.2!,f=-5!) USER MOD Single : A 70 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 74 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 76 THR OG1 : rot -59:sc= 1.18 USER MOD Single : A 77 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.00616) USER MOD Single : A 80 SER OG : rot -140:sc= -0.053 USER MOD Single : A 90 SER OG : rot 3:sc= 1.1 USER MOD ----------------------------------------------------------------- ATOM 71 N HIS A 6 -7.385 -8.059 -4.224 1.00 0.00 N ATOM 72 CA HIS A 6 -7.252 -8.143 -2.742 1.00 0.00 C ATOM 73 C HIS A 6 -7.819 -6.879 -2.091 1.00 0.00 C ATOM 74 O HIS A 6 -7.484 -6.542 -0.976 1.00 0.00 O ATOM 75 CB HIS A 6 -5.748 -8.252 -2.478 1.00 0.00 C ATOM 76 CG HIS A 6 -5.127 -9.191 -3.478 1.00 0.00 C ATOM 77 ND1 HIS A 6 -3.920 -8.914 -4.099 1.00 0.00 N ATOM 78 CD2 HIS A 6 -5.532 -10.407 -3.969 1.00 0.00 C ATOM 79 CE1 HIS A 6 -3.643 -9.940 -4.924 1.00 0.00 C ATOM 80 NE2 HIS A 6 -4.593 -10.878 -4.884 1.00 0.00 N ATOM 0 HA HIS A 6 -7.798 -8.990 -2.328 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -5.284 -7.269 -2.550 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -5.572 -8.614 -1.465 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -6.440 -10.920 -3.689 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -2.760 -9.998 -5.543 1.00 0.00 H new ATOM 0 HE2 HIS A 6 -4.624 -11.751 -5.410 1.00 0.00 H new ATOM 88 N THR A 7 -8.675 -6.179 -2.783 1.00 0.00 N ATOM 89 CA THR A 7 -9.263 -4.937 -2.204 1.00 0.00 C ATOM 90 C THR A 7 -10.494 -5.274 -1.361 1.00 0.00 C ATOM 91 O THR A 7 -11.295 -6.113 -1.723 1.00 0.00 O ATOM 92 CB THR A 7 -9.658 -4.085 -3.411 1.00 0.00 C ATOM 93 OG1 THR A 7 -8.485 -3.639 -4.077 1.00 0.00 O ATOM 94 CG2 THR A 7 -10.471 -2.878 -2.943 1.00 0.00 C ATOM 0 H THR A 7 -8.993 -6.413 -3.724 1.00 0.00 H new ATOM 0 HA THR A 7 -8.563 -4.418 -1.549 1.00 0.00 H new ATOM 0 HB THR A 7 -10.261 -4.682 -4.095 1.00 0.00 H new ATOM 0 HG1 THR A 7 -8.736 -3.094 -4.852 1.00 0.00 H new ATOM 0 HG21 THR A 7 -10.752 -2.272 -3.805 1.00 0.00 H new ATOM 0 HG22 THR A 7 -11.371 -3.221 -2.432 1.00 0.00 H new ATOM 0 HG23 THR A 7 -9.871 -2.279 -2.258 1.00 0.00 H new ATOM 102 N CYS A 8 -10.650 -4.625 -0.239 1.00 0.00 N ATOM 103 CA CYS A 8 -11.831 -4.905 0.631 1.00 0.00 C ATOM 104 C CYS A 8 -13.082 -5.124 -0.225 1.00 0.00 C ATOM 105 O CYS A 8 -13.133 -4.735 -1.374 1.00 0.00 O ATOM 106 CB CYS A 8 -11.994 -3.660 1.507 1.00 0.00 C ATOM 107 SG CYS A 8 -11.620 -2.170 0.544 1.00 0.00 S ATOM 0 H CYS A 8 -10.011 -3.913 0.114 1.00 0.00 H new ATOM 0 HA CYS A 8 -11.692 -5.806 1.229 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -13.012 -3.608 1.893 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -11.329 -3.722 2.369 1.00 0.00 H new ATOM 112 N ILE A 9 -14.089 -5.747 0.324 1.00 0.00 N ATOM 113 CA ILE A 9 -15.333 -5.991 -0.465 1.00 0.00 C ATOM 114 C ILE A 9 -16.336 -4.856 -0.238 1.00 0.00 C ATOM 115 O ILE A 9 -17.194 -4.600 -1.060 1.00 0.00 O ATOM 116 CB ILE A 9 -15.887 -7.311 0.070 1.00 0.00 C ATOM 117 CG1 ILE A 9 -17.235 -7.602 -0.595 1.00 0.00 C ATOM 118 CG2 ILE A 9 -16.079 -7.211 1.585 1.00 0.00 C ATOM 119 CD1 ILE A 9 -17.010 -7.985 -2.058 1.00 0.00 C ATOM 0 H ILE A 9 -14.106 -6.097 1.282 1.00 0.00 H new ATOM 0 HA ILE A 9 -15.141 -6.034 -1.537 1.00 0.00 H new ATOM 0 HB ILE A 9 -15.187 -8.116 -0.154 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -17.744 -8.411 -0.071 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -17.880 -6.726 -0.533 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -16.474 -8.153 1.965 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -15.121 -7.002 2.060 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -16.779 -6.407 1.811 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -17.970 -8.192 -2.532 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -16.519 -7.163 -2.578 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -16.381 -8.874 -2.109 1.00 0.00 H new ATOM 131 N ASP A 10 -16.234 -4.174 0.869 1.00 0.00 N ATOM 132 CA ASP A 10 -17.182 -3.056 1.146 1.00 0.00 C ATOM 133 C ASP A 10 -16.762 -2.320 2.420 1.00 0.00 C ATOM 134 O ASP A 10 -17.587 -1.921 3.219 1.00 0.00 O ATOM 135 CB ASP A 10 -18.543 -3.727 1.335 1.00 0.00 C ATOM 136 CG ASP A 10 -19.540 -3.151 0.329 1.00 0.00 C ATOM 137 OD1 ASP A 10 -19.116 -2.799 -0.759 1.00 0.00 O ATOM 138 OD2 ASP A 10 -20.710 -3.072 0.665 1.00 0.00 O ATOM 0 H ASP A 10 -15.536 -4.341 1.594 1.00 0.00 H new ATOM 0 HA ASP A 10 -17.203 -2.319 0.343 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -18.452 -4.804 1.196 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -18.902 -3.566 2.352 1.00 0.00 H new ATOM 143 N THR A 11 -15.486 -2.144 2.617 1.00 0.00 N ATOM 144 CA THR A 11 -15.009 -1.440 3.842 1.00 0.00 C ATOM 145 C THR A 11 -15.076 0.076 3.649 1.00 0.00 C ATOM 146 O THR A 11 -15.380 0.563 2.578 1.00 0.00 O ATOM 147 CB THR A 11 -13.558 -1.896 4.019 1.00 0.00 C ATOM 148 OG1 THR A 11 -13.240 -1.922 5.403 1.00 0.00 O ATOM 149 CG2 THR A 11 -12.618 -0.930 3.293 1.00 0.00 C ATOM 0 H THR A 11 -14.751 -2.457 1.983 1.00 0.00 H new ATOM 0 HA THR A 11 -15.621 -1.672 4.714 1.00 0.00 H new ATOM 0 HB THR A 11 -13.438 -2.894 3.597 1.00 0.00 H new ATOM 0 HG1 THR A 11 -12.398 -1.443 5.554 1.00 0.00 H new ATOM 0 HG21 THR A 11 -11.587 -1.259 3.422 1.00 0.00 H new ATOM 0 HG22 THR A 11 -12.863 -0.913 2.231 1.00 0.00 H new ATOM 0 HG23 THR A 11 -12.734 0.071 3.708 1.00 0.00 H new ATOM 157 N ASN A 12 -14.786 0.826 4.676 1.00 0.00 N ATOM 158 CA ASN A 12 -14.819 2.307 4.545 1.00 0.00 C ATOM 159 C ASN A 12 -13.593 2.774 3.763 1.00 0.00 C ATOM 160 O ASN A 12 -12.476 2.704 4.237 1.00 0.00 O ATOM 161 CB ASN A 12 -14.780 2.837 5.980 1.00 0.00 C ATOM 162 CG ASN A 12 -14.841 4.365 5.961 1.00 0.00 C ATOM 163 OD1 ASN A 12 -14.030 5.008 5.325 1.00 0.00 O ATOM 164 ND2 ASN A 12 -15.773 4.977 6.638 1.00 0.00 N ATOM 0 H ASN A 12 -14.528 0.476 5.599 1.00 0.00 H new ATOM 0 HA ASN A 12 -15.701 2.663 4.012 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -15.618 2.436 6.550 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -13.869 2.505 6.477 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -15.821 5.996 6.633 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -16.454 4.437 7.172 1.00 0.00 H new ATOM 171 N VAL A 13 -13.791 3.245 2.567 1.00 0.00 N ATOM 172 CA VAL A 13 -12.638 3.708 1.747 1.00 0.00 C ATOM 173 C VAL A 13 -13.077 4.848 0.822 1.00 0.00 C ATOM 174 O VAL A 13 -13.550 4.614 -0.273 1.00 0.00 O ATOM 175 CB VAL A 13 -12.210 2.479 0.937 1.00 0.00 C ATOM 176 CG1 VAL A 13 -13.443 1.659 0.550 1.00 0.00 C ATOM 177 CG2 VAL A 13 -11.478 2.928 -0.331 1.00 0.00 C ATOM 0 H VAL A 13 -14.704 3.330 2.119 1.00 0.00 H new ATOM 0 HA VAL A 13 -11.820 4.094 2.355 1.00 0.00 H new ATOM 0 HB VAL A 13 -11.544 1.865 1.543 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -13.134 0.787 -0.026 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -13.961 1.334 1.452 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -14.113 2.272 -0.052 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -11.175 2.053 -0.905 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -12.142 3.546 -0.935 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -10.595 3.505 -0.056 1.00 0.00 H new ATOM 187 N PRO A 14 -12.905 6.049 1.302 1.00 0.00 N ATOM 188 CA PRO A 14 -13.290 7.247 0.515 1.00 0.00 C ATOM 189 C PRO A 14 -12.484 7.310 -0.785 1.00 0.00 C ATOM 190 O PRO A 14 -11.416 6.742 -0.894 1.00 0.00 O ATOM 191 CB PRO A 14 -12.942 8.424 1.428 1.00 0.00 C ATOM 192 CG PRO A 14 -12.039 7.866 2.486 1.00 0.00 C ATOM 193 CD PRO A 14 -12.342 6.398 2.607 1.00 0.00 C ATOM 0 HA PRO A 14 -14.341 7.243 0.227 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -12.447 9.219 0.870 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -13.840 8.856 1.869 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -10.994 8.021 2.219 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -12.204 8.372 3.437 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -11.443 5.820 2.822 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -13.048 6.200 3.413 1.00 0.00 H new ATOM 201 N ASP A 15 -12.990 7.997 -1.772 1.00 0.00 N ATOM 202 CA ASP A 15 -12.254 8.096 -3.066 1.00 0.00 C ATOM 203 C ASP A 15 -10.841 8.633 -2.835 1.00 0.00 C ATOM 204 O ASP A 15 -10.396 8.777 -1.713 1.00 0.00 O ATOM 205 CB ASP A 15 -13.069 9.078 -3.908 1.00 0.00 C ATOM 206 CG ASP A 15 -13.429 8.428 -5.245 1.00 0.00 C ATOM 207 OD1 ASP A 15 -12.574 7.762 -5.807 1.00 0.00 O ATOM 208 OD2 ASP A 15 -14.552 8.605 -5.686 1.00 0.00 O ATOM 0 H ASP A 15 -13.880 8.494 -1.739 1.00 0.00 H new ATOM 0 HA ASP A 15 -12.147 7.127 -3.555 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -13.976 9.365 -3.375 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -12.497 9.990 -4.077 1.00 0.00 H new ATOM 213 N ASN A 16 -10.134 8.933 -3.891 1.00 0.00 N ATOM 214 CA ASN A 16 -8.747 9.464 -3.745 1.00 0.00 C ATOM 215 C ASN A 16 -7.945 8.620 -2.748 1.00 0.00 C ATOM 216 O ASN A 16 -6.954 9.063 -2.204 1.00 0.00 O ATOM 217 CB ASN A 16 -8.926 10.899 -3.238 1.00 0.00 C ATOM 218 CG ASN A 16 -9.052 10.909 -1.712 1.00 0.00 C ATOM 219 OD1 ASN A 16 -8.099 10.641 -1.009 1.00 0.00 O ATOM 220 ND2 ASN A 16 -10.199 11.210 -1.169 1.00 0.00 N ATOM 0 H ASN A 16 -10.458 8.833 -4.853 1.00 0.00 H new ATOM 0 HA ASN A 16 -8.192 9.432 -4.683 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -8.076 11.509 -3.544 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -9.815 11.343 -3.686 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -10.296 11.220 -0.154 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -10.999 11.435 -1.760 1.00 0.00 H new ATOM 227 N ALA A 17 -8.359 7.406 -2.508 1.00 0.00 N ATOM 228 CA ALA A 17 -7.610 6.540 -1.552 1.00 0.00 C ATOM 229 C ALA A 17 -7.574 5.097 -2.058 1.00 0.00 C ATOM 230 O ALA A 17 -8.296 4.727 -2.962 1.00 0.00 O ATOM 231 CB ALA A 17 -8.383 6.615 -0.235 1.00 0.00 C ATOM 0 H ALA A 17 -9.182 6.976 -2.931 1.00 0.00 H new ATOM 0 HA ALA A 17 -6.577 6.869 -1.436 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -7.886 5.999 0.514 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -8.416 7.649 0.109 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -9.399 6.251 -0.388 1.00 0.00 H new ATOM 237 N ALA A 18 -6.748 4.279 -1.470 1.00 0.00 N ATOM 238 CA ALA A 18 -6.673 2.860 -1.900 1.00 0.00 C ATOM 239 C ALA A 18 -6.905 1.955 -0.692 1.00 0.00 C ATOM 240 O ALA A 18 -6.337 2.156 0.363 1.00 0.00 O ATOM 241 CB ALA A 18 -5.255 2.681 -2.444 1.00 0.00 C ATOM 0 H ALA A 18 -6.120 4.535 -0.708 1.00 0.00 H new ATOM 0 HA ALA A 18 -7.422 2.606 -2.650 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -5.122 1.653 -2.783 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -5.098 3.362 -3.280 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -4.533 2.900 -1.657 1.00 0.00 H new ATOM 247 N CYS A 19 -7.737 0.965 -0.832 1.00 0.00 N ATOM 248 CA CYS A 19 -8.002 0.057 0.318 1.00 0.00 C ATOM 249 C CYS A 19 -7.449 -1.334 0.020 1.00 0.00 C ATOM 250 O CYS A 19 -7.270 -1.711 -1.122 1.00 0.00 O ATOM 251 CB CYS A 19 -9.522 0.023 0.455 1.00 0.00 C ATOM 252 SG CYS A 19 -10.001 -1.397 1.472 1.00 0.00 S ATOM 0 H CYS A 19 -8.244 0.744 -1.689 1.00 0.00 H new ATOM 0 HA CYS A 19 -7.525 0.396 1.237 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -9.878 0.947 0.910 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -9.986 -0.047 -0.529 1.00 0.00 H new ATOM 257 N TYR A 20 -7.165 -2.099 1.036 1.00 0.00 N ATOM 258 CA TYR A 20 -6.608 -3.463 0.791 1.00 0.00 C ATOM 259 C TYR A 20 -7.230 -4.499 1.734 1.00 0.00 C ATOM 260 O TYR A 20 -7.478 -4.237 2.893 1.00 0.00 O ATOM 261 CB TYR A 20 -5.108 -3.331 1.059 1.00 0.00 C ATOM 262 CG TYR A 20 -4.386 -4.521 0.473 1.00 0.00 C ATOM 263 CD1 TYR A 20 -4.228 -5.688 1.231 1.00 0.00 C ATOM 264 CD2 TYR A 20 -3.876 -4.458 -0.828 1.00 0.00 C ATOM 265 CE1 TYR A 20 -3.558 -6.790 0.687 1.00 0.00 C ATOM 266 CE2 TYR A 20 -3.207 -5.561 -1.374 1.00 0.00 C ATOM 267 CZ TYR A 20 -3.048 -6.727 -0.614 1.00 0.00 C ATOM 268 OH TYR A 20 -2.387 -7.813 -1.150 1.00 0.00 O ATOM 0 H TYR A 20 -7.292 -1.845 2.016 1.00 0.00 H new ATOM 0 HA TYR A 20 -6.822 -3.806 -0.221 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -4.729 -2.409 0.619 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -4.923 -3.272 2.132 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -4.623 -5.738 2.235 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -3.998 -3.558 -1.412 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -3.435 -7.689 1.272 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -2.815 -5.513 -2.379 1.00 0.00 H new ATOM 0 HH TYR A 20 -2.839 -8.098 -1.972 1.00 0.00 H new ATOM 278 N ARG A 21 -7.471 -5.683 1.234 1.00 0.00 N ATOM 279 CA ARG A 21 -8.060 -6.760 2.081 1.00 0.00 C ATOM 280 C ARG A 21 -7.156 -7.996 2.042 1.00 0.00 C ATOM 281 O ARG A 21 -6.477 -8.246 1.065 1.00 0.00 O ATOM 282 CB ARG A 21 -9.424 -7.061 1.450 1.00 0.00 C ATOM 283 CG ARG A 21 -9.679 -8.571 1.448 1.00 0.00 C ATOM 284 CD ARG A 21 -11.046 -8.858 0.824 1.00 0.00 C ATOM 285 NE ARG A 21 -11.651 -9.909 1.686 1.00 0.00 N ATOM 286 CZ ARG A 21 -12.663 -10.609 1.251 1.00 0.00 C ATOM 287 NH1 ARG A 21 -13.147 -10.389 0.060 1.00 0.00 N ATOM 288 NH2 ARG A 21 -13.192 -11.531 2.010 1.00 0.00 N ATOM 0 H ARG A 21 -7.283 -5.951 0.268 1.00 0.00 H new ATOM 0 HA ARG A 21 -8.159 -6.468 3.126 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -10.211 -6.552 2.006 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -9.455 -6.677 0.430 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -8.897 -9.082 0.886 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -9.644 -8.958 2.467 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -11.665 -7.961 0.802 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -10.945 -9.202 -0.205 1.00 0.00 H new ATOM 0 HE ARG A 21 -11.274 -10.083 2.618 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -12.735 -9.669 -0.533 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -13.938 -10.937 -0.278 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -12.814 -11.703 2.942 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -13.983 -12.079 1.671 1.00 0.00 H new ATOM 302 N TYR A 22 -7.135 -8.771 3.091 1.00 0.00 N ATOM 303 CA TYR A 22 -6.268 -9.984 3.098 1.00 0.00 C ATOM 304 C TYR A 22 -7.123 -11.253 3.000 1.00 0.00 C ATOM 305 O TYR A 22 -8.335 -11.196 2.954 1.00 0.00 O ATOM 306 CB TYR A 22 -5.523 -9.934 4.431 1.00 0.00 C ATOM 307 CG TYR A 22 -4.079 -10.314 4.216 1.00 0.00 C ATOM 308 CD1 TYR A 22 -3.198 -9.403 3.619 1.00 0.00 C ATOM 309 CD2 TYR A 22 -3.618 -11.575 4.612 1.00 0.00 C ATOM 310 CE1 TYR A 22 -1.858 -9.753 3.419 1.00 0.00 C ATOM 311 CE2 TYR A 22 -2.277 -11.925 4.411 1.00 0.00 C ATOM 312 CZ TYR A 22 -1.397 -11.014 3.814 1.00 0.00 C ATOM 313 OH TYR A 22 -0.076 -11.359 3.617 1.00 0.00 O ATOM 0 H TYR A 22 -7.678 -8.618 3.941 1.00 0.00 H new ATOM 0 HA TYR A 22 -5.582 -10.004 2.251 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -5.587 -8.933 4.858 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -5.987 -10.615 5.145 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -3.553 -8.430 3.313 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -4.296 -12.278 5.072 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -1.179 -9.050 2.960 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -1.921 -12.898 4.717 1.00 0.00 H new ATOM 0 HH TYR A 22 0.078 -12.268 3.949 1.00 0.00 H new ATOM 323 N LEU A 23 -6.495 -12.397 2.962 1.00 0.00 N ATOM 324 CA LEU A 23 -7.263 -13.674 2.861 1.00 0.00 C ATOM 325 C LEU A 23 -7.934 -14.007 4.196 1.00 0.00 C ATOM 326 O LEU A 23 -8.920 -14.716 4.243 1.00 0.00 O ATOM 327 CB LEU A 23 -6.221 -14.734 2.506 1.00 0.00 C ATOM 328 CG LEU A 23 -6.120 -14.862 0.985 1.00 0.00 C ATOM 329 CD1 LEU A 23 -5.132 -13.823 0.449 1.00 0.00 C ATOM 330 CD2 LEU A 23 -5.626 -16.265 0.623 1.00 0.00 C ATOM 0 H LEU A 23 -5.481 -12.504 2.997 1.00 0.00 H new ATOM 0 HA LEU A 23 -8.059 -13.615 2.118 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -5.252 -14.461 2.924 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -6.498 -15.693 2.945 1.00 0.00 H new ATOM 0 HG LEU A 23 -7.101 -14.694 0.541 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -5.060 -13.914 -0.635 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -5.480 -12.823 0.707 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -4.151 -13.991 0.893 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -5.554 -16.357 -0.461 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -4.645 -16.431 1.067 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -6.327 -17.007 1.004 1.00 0.00 H new ATOM 342 N ASP A 24 -7.406 -13.513 5.281 1.00 0.00 N ATOM 343 CA ASP A 24 -8.016 -13.813 6.610 1.00 0.00 C ATOM 344 C ASP A 24 -9.283 -12.978 6.821 1.00 0.00 C ATOM 345 O ASP A 24 -9.864 -12.977 7.888 1.00 0.00 O ATOM 346 CB ASP A 24 -6.945 -13.431 7.633 1.00 0.00 C ATOM 347 CG ASP A 24 -7.183 -14.200 8.933 1.00 0.00 C ATOM 348 OD1 ASP A 24 -8.081 -15.026 8.954 1.00 0.00 O ATOM 349 OD2 ASP A 24 -6.464 -13.952 9.886 1.00 0.00 O ATOM 0 H ASP A 24 -6.580 -12.915 5.307 1.00 0.00 H new ATOM 0 HA ASP A 24 -8.312 -14.858 6.698 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -5.954 -13.658 7.240 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -6.974 -12.358 7.822 1.00 0.00 H new ATOM 354 N GLY A 25 -9.718 -12.271 5.815 1.00 0.00 N ATOM 355 CA GLY A 25 -10.950 -11.443 5.964 1.00 0.00 C ATOM 356 C GLY A 25 -10.590 -10.094 6.586 1.00 0.00 C ATOM 357 O GLY A 25 -11.448 -9.279 6.862 1.00 0.00 O ATOM 0 H GLY A 25 -9.275 -12.230 4.897 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -11.419 -11.293 4.992 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -11.675 -11.962 6.591 1.00 0.00 H new ATOM 361 N THR A 26 -9.328 -9.849 6.811 1.00 0.00 N ATOM 362 CA THR A 26 -8.921 -8.547 7.416 1.00 0.00 C ATOM 363 C THR A 26 -9.192 -7.406 6.434 1.00 0.00 C ATOM 364 O THR A 26 -9.634 -7.624 5.323 1.00 0.00 O ATOM 365 CB THR A 26 -7.417 -8.677 7.671 1.00 0.00 C ATOM 366 OG1 THR A 26 -6.713 -8.494 6.449 1.00 0.00 O ATOM 367 CG2 THR A 26 -7.107 -10.063 8.239 1.00 0.00 C ATOM 0 H THR A 26 -8.563 -10.491 6.603 1.00 0.00 H new ATOM 0 HA THR A 26 -9.473 -8.328 8.330 1.00 0.00 H new ATOM 0 HB THR A 26 -7.105 -7.918 8.388 1.00 0.00 H new ATOM 0 HG1 THR A 26 -5.867 -8.032 6.625 1.00 0.00 H new ATOM 0 HG21 THR A 26 -6.036 -10.151 8.419 1.00 0.00 H new ATOM 0 HG22 THR A 26 -7.645 -10.200 9.177 1.00 0.00 H new ATOM 0 HG23 THR A 26 -7.419 -10.826 7.526 1.00 0.00 H new ATOM 375 N GLU A 27 -8.929 -6.193 6.830 1.00 0.00 N ATOM 376 CA GLU A 27 -9.171 -5.048 5.910 1.00 0.00 C ATOM 377 C GLU A 27 -8.175 -3.919 6.184 1.00 0.00 C ATOM 378 O GLU A 27 -8.020 -3.469 7.301 1.00 0.00 O ATOM 379 CB GLU A 27 -10.597 -4.589 6.215 1.00 0.00 C ATOM 380 CG GLU A 27 -11.473 -4.792 4.978 1.00 0.00 C ATOM 381 CD GLU A 27 -12.876 -5.223 5.411 1.00 0.00 C ATOM 382 OE1 GLU A 27 -13.277 -4.854 6.503 1.00 0.00 O ATOM 383 OE2 GLU A 27 -13.527 -5.912 4.643 1.00 0.00 O ATOM 0 H GLU A 27 -8.558 -5.945 7.747 1.00 0.00 H new ATOM 0 HA GLU A 27 -9.046 -5.330 4.865 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -11.000 -5.153 7.056 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -10.598 -3.539 6.506 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -11.526 -3.868 4.402 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -11.033 -5.548 4.328 1.00 0.00 H new ATOM 390 N GLU A 28 -7.510 -3.447 5.164 1.00 0.00 N ATOM 391 CA GLU A 28 -6.538 -2.334 5.353 1.00 0.00 C ATOM 392 C GLU A 28 -6.915 -1.181 4.423 1.00 0.00 C ATOM 393 O GLU A 28 -7.198 -1.382 3.260 1.00 0.00 O ATOM 394 CB GLU A 28 -5.178 -2.918 4.967 1.00 0.00 C ATOM 395 CG GLU A 28 -4.063 -2.013 5.495 1.00 0.00 C ATOM 396 CD GLU A 28 -3.360 -2.701 6.666 1.00 0.00 C ATOM 397 OE1 GLU A 28 -4.039 -3.040 7.624 1.00 0.00 O ATOM 398 OE2 GLU A 28 -2.156 -2.877 6.590 1.00 0.00 O ATOM 0 H GLU A 28 -7.599 -3.786 4.206 1.00 0.00 H new ATOM 0 HA GLU A 28 -6.528 -1.947 6.372 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -5.072 -3.922 5.379 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -5.104 -3.009 3.883 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -3.347 -1.800 4.702 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -4.477 -1.057 5.816 1.00 0.00 H new ATOM 405 N TRP A 29 -6.941 0.022 4.923 1.00 0.00 N ATOM 406 CA TRP A 29 -7.326 1.174 4.058 1.00 0.00 C ATOM 407 C TRP A 29 -6.184 2.181 3.967 1.00 0.00 C ATOM 408 O TRP A 29 -5.559 2.517 4.952 1.00 0.00 O ATOM 409 CB TRP A 29 -8.542 1.787 4.751 1.00 0.00 C ATOM 410 CG TRP A 29 -9.443 0.679 5.183 1.00 0.00 C ATOM 411 CD1 TRP A 29 -9.583 -0.488 4.524 1.00 0.00 C ATOM 412 CD2 TRP A 29 -10.315 0.602 6.348 1.00 0.00 C ATOM 413 NE1 TRP A 29 -10.477 -1.285 5.204 1.00 0.00 N ATOM 414 CE2 TRP A 29 -10.962 -0.657 6.336 1.00 0.00 C ATOM 415 CE3 TRP A 29 -10.604 1.487 7.400 1.00 0.00 C ATOM 416 CZ2 TRP A 29 -11.866 -1.024 7.334 1.00 0.00 C ATOM 417 CZ3 TRP A 29 -11.513 1.122 8.406 1.00 0.00 C ATOM 418 CH2 TRP A 29 -12.143 -0.131 8.374 1.00 0.00 C ATOM 0 H TRP A 29 -6.714 0.258 5.889 1.00 0.00 H new ATOM 0 HA TRP A 29 -7.548 0.871 3.035 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -8.230 2.380 5.611 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -9.066 2.460 4.073 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -9.075 -0.756 3.609 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -10.748 -2.223 4.909 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -10.124 2.454 7.435 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 -12.348 -1.990 7.303 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -11.729 1.810 9.210 1.00 0.00 H new ATOM 0 HH2 TRP A 29 -12.841 -0.406 9.151 1.00 0.00 H new ATOM 429 N ARG A 30 -5.905 2.662 2.789 1.00 0.00 N ATOM 430 CA ARG A 30 -4.795 3.648 2.644 1.00 0.00 C ATOM 431 C ARG A 30 -5.130 4.675 1.565 1.00 0.00 C ATOM 432 O ARG A 30 -5.976 4.453 0.726 1.00 0.00 O ATOM 433 CB ARG A 30 -3.576 2.818 2.243 1.00 0.00 C ATOM 434 CG ARG A 30 -2.565 2.811 3.392 1.00 0.00 C ATOM 435 CD ARG A 30 -2.967 1.750 4.420 1.00 0.00 C ATOM 436 NE ARG A 30 -1.682 1.148 4.872 1.00 0.00 N ATOM 437 CZ ARG A 30 -0.866 1.837 5.623 1.00 0.00 C ATOM 438 NH1 ARG A 30 -1.174 3.054 5.980 1.00 0.00 N ATOM 439 NH2 ARG A 30 0.261 1.307 6.017 1.00 0.00 N ATOM 0 H ARG A 30 -6.392 2.419 1.926 1.00 0.00 H new ATOM 0 HA ARG A 30 -4.620 4.208 3.563 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -3.879 1.798 2.005 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -3.119 3.233 1.345 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -1.566 2.602 3.010 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -2.527 3.793 3.863 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -3.510 2.194 5.254 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -3.621 0.999 3.977 1.00 0.00 H new ATOM 0 HE ARG A 30 -1.439 0.197 4.595 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -2.054 3.469 5.672 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -0.535 3.591 6.567 1.00 0.00 H new ATOM 0 HH21 ARG A 30 0.503 0.356 5.738 1.00 0.00 H new ATOM 0 HH22 ARG A 30 0.900 1.844 6.604 1.00 0.00 H new ATOM 453 N CYS A 31 -4.474 5.803 1.585 1.00 0.00 N ATOM 454 CA CYS A 31 -4.759 6.846 0.559 1.00 0.00 C ATOM 455 C CYS A 31 -3.600 6.944 -0.435 1.00 0.00 C ATOM 456 O CYS A 31 -2.488 6.547 -0.150 1.00 0.00 O ATOM 457 CB CYS A 31 -4.904 8.147 1.350 1.00 0.00 C ATOM 458 SG CYS A 31 -6.622 8.337 1.884 1.00 0.00 S ATOM 0 H CYS A 31 -3.755 6.047 2.266 1.00 0.00 H new ATOM 0 HA CYS A 31 -5.653 6.621 -0.023 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.242 8.135 2.216 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -4.607 8.995 0.733 1.00 0.00 H new ATOM 463 N LEU A 32 -3.852 7.471 -1.603 1.00 0.00 N ATOM 464 CA LEU A 32 -2.766 7.593 -2.617 1.00 0.00 C ATOM 465 C LEU A 32 -1.690 8.565 -2.127 1.00 0.00 C ATOM 466 O LEU A 32 -1.377 8.620 -0.954 1.00 0.00 O ATOM 467 CB LEU A 32 -3.453 8.139 -3.869 1.00 0.00 C ATOM 468 CG LEU A 32 -4.603 7.213 -4.267 1.00 0.00 C ATOM 469 CD1 LEU A 32 -5.183 7.665 -5.609 1.00 0.00 C ATOM 470 CD2 LEU A 32 -4.080 5.781 -4.396 1.00 0.00 C ATOM 0 H LEU A 32 -4.763 7.822 -1.898 1.00 0.00 H new ATOM 0 HA LEU A 32 -2.270 6.641 -2.807 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -3.830 9.144 -3.680 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -2.735 8.216 -4.686 1.00 0.00 H new ATOM 0 HG LEU A 32 -5.381 7.251 -3.504 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -6.003 7.005 -5.892 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -5.554 8.686 -5.520 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -4.406 7.627 -6.373 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -4.898 5.119 -4.680 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -3.303 5.745 -5.159 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -3.666 5.457 -3.441 1.00 0.00 H new ATOM 482 N LEU A 33 -1.123 9.333 -3.016 1.00 0.00 N ATOM 483 CA LEU A 33 -0.066 10.302 -2.601 1.00 0.00 C ATOM 484 C LEU A 33 -0.634 11.724 -2.578 1.00 0.00 C ATOM 485 O LEU A 33 -1.791 11.946 -2.876 1.00 0.00 O ATOM 486 CB LEU A 33 1.028 10.178 -3.663 1.00 0.00 C ATOM 487 CG LEU A 33 1.262 8.701 -3.986 1.00 0.00 C ATOM 488 CD1 LEU A 33 2.408 8.574 -4.991 1.00 0.00 C ATOM 489 CD2 LEU A 33 1.624 7.949 -2.704 1.00 0.00 C ATOM 0 H LEU A 33 -1.345 9.333 -4.012 1.00 0.00 H new ATOM 0 HA LEU A 33 0.314 10.095 -1.601 1.00 0.00 H new ATOM 0 HB2 LEU A 33 0.737 10.717 -4.565 1.00 0.00 H new ATOM 0 HB3 LEU A 33 1.951 10.633 -3.304 1.00 0.00 H new ATOM 0 HG LEU A 33 0.354 8.275 -4.413 1.00 0.00 H new ATOM 0 HD11 LEU A 33 2.575 7.522 -5.221 1.00 0.00 H new ATOM 0 HD12 LEU A 33 2.151 9.109 -5.905 1.00 0.00 H new ATOM 0 HD13 LEU A 33 3.316 9.000 -4.564 1.00 0.00 H new ATOM 0 HD21 LEU A 33 1.791 6.897 -2.934 1.00 0.00 H new ATOM 0 HD22 LEU A 33 2.532 8.375 -2.276 1.00 0.00 H new ATOM 0 HD23 LEU A 33 0.808 8.039 -1.987 1.00 0.00 H new ATOM 501 N THR A 34 0.171 12.690 -2.226 1.00 0.00 N ATOM 502 CA THR A 34 -0.326 14.095 -2.184 1.00 0.00 C ATOM 503 C THR A 34 -1.637 14.170 -1.398 1.00 0.00 C ATOM 504 O THR A 34 -2.430 15.072 -1.581 1.00 0.00 O ATOM 505 CB THR A 34 -0.555 14.477 -3.647 1.00 0.00 C ATOM 506 OG1 THR A 34 0.660 14.329 -4.370 1.00 0.00 O ATOM 507 CG2 THR A 34 -1.026 15.931 -3.730 1.00 0.00 C ATOM 0 H THR A 34 1.150 12.567 -1.966 1.00 0.00 H new ATOM 0 HA THR A 34 0.377 14.767 -1.692 1.00 0.00 H new ATOM 0 HB THR A 34 -1.316 13.826 -4.077 1.00 0.00 H new ATOM 0 HG1 THR A 34 0.514 14.572 -5.308 1.00 0.00 H new ATOM 0 HG21 THR A 34 -1.189 16.202 -4.773 1.00 0.00 H new ATOM 0 HG22 THR A 34 -1.958 16.044 -3.176 1.00 0.00 H new ATOM 0 HG23 THR A 34 -0.267 16.584 -3.300 1.00 0.00 H new ATOM 515 N PHE A 35 -1.868 13.230 -0.525 1.00 0.00 N ATOM 516 CA PHE A 35 -3.129 13.245 0.272 1.00 0.00 C ATOM 517 C PHE A 35 -2.820 13.024 1.754 1.00 0.00 C ATOM 518 O PHE A 35 -1.792 12.482 2.109 1.00 0.00 O ATOM 519 CB PHE A 35 -3.958 12.084 -0.281 1.00 0.00 C ATOM 520 CG PHE A 35 -5.307 12.592 -0.728 1.00 0.00 C ATOM 521 CD1 PHE A 35 -6.326 12.797 0.211 1.00 0.00 C ATOM 522 CD2 PHE A 35 -5.538 12.859 -2.083 1.00 0.00 C ATOM 523 CE1 PHE A 35 -7.577 13.267 -0.206 1.00 0.00 C ATOM 524 CE2 PHE A 35 -6.790 13.329 -2.500 1.00 0.00 C ATOM 525 CZ PHE A 35 -7.810 13.533 -1.561 1.00 0.00 C ATOM 0 H PHE A 35 -1.239 12.451 -0.328 1.00 0.00 H new ATOM 0 HA PHE A 35 -3.655 14.196 0.196 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -3.438 11.619 -1.118 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -4.082 11.316 0.483 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -6.147 12.593 1.256 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -4.751 12.703 -2.806 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -8.363 13.425 0.518 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -6.969 13.534 -3.545 1.00 0.00 H new ATOM 0 HZ PHE A 35 -8.775 13.895 -1.882 1.00 0.00 H new ATOM 535 N LYS A 36 -3.705 13.433 2.623 1.00 0.00 N ATOM 536 CA LYS A 36 -3.461 13.237 4.081 1.00 0.00 C ATOM 537 C LYS A 36 -4.745 12.766 4.766 1.00 0.00 C ATOM 538 O LYS A 36 -5.788 13.374 4.633 1.00 0.00 O ATOM 539 CB LYS A 36 -3.046 14.614 4.601 1.00 0.00 C ATOM 540 CG LYS A 36 -1.544 14.621 4.886 1.00 0.00 C ATOM 541 CD LYS A 36 -1.291 14.131 6.313 1.00 0.00 C ATOM 542 CE LYS A 36 -0.988 15.328 7.218 1.00 0.00 C ATOM 543 NZ LYS A 36 0.372 15.780 6.813 1.00 0.00 N ATOM 0 H LYS A 36 -4.584 13.893 2.387 1.00 0.00 H new ATOM 0 HA LYS A 36 -2.699 12.483 4.279 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -3.291 15.381 3.866 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -3.600 14.854 5.509 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -1.025 13.980 4.173 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -1.144 15.627 4.760 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -2.163 13.593 6.684 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -0.455 13.431 6.326 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -1.724 16.121 7.084 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -1.013 15.044 8.270 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 0.949 15.948 7.662 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 0.822 15.047 6.228 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 0.296 16.661 6.266 1.00 0.00 H new ATOM 557 N GLU A 37 -4.677 11.688 5.495 1.00 0.00 N ATOM 558 CA GLU A 37 -5.896 11.178 6.185 1.00 0.00 C ATOM 559 C GLU A 37 -5.896 11.599 7.656 1.00 0.00 C ATOM 560 O GLU A 37 -4.938 11.384 8.373 1.00 0.00 O ATOM 561 CB GLU A 37 -5.817 9.659 6.059 1.00 0.00 C ATOM 562 CG GLU A 37 -6.827 9.184 5.013 1.00 0.00 C ATOM 563 CD GLU A 37 -6.645 7.684 4.772 1.00 0.00 C ATOM 564 OE1 GLU A 37 -5.547 7.198 4.991 1.00 0.00 O ATOM 565 OE2 GLU A 37 -7.606 7.046 4.374 1.00 0.00 O ATOM 0 H GLU A 37 -3.831 11.138 5.643 1.00 0.00 H new ATOM 0 HA GLU A 37 -6.811 11.576 5.747 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -4.810 9.359 5.771 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -6.026 9.192 7.021 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -7.842 9.388 5.353 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -6.687 9.732 4.081 1.00 0.00 H new ATOM 572 N GLU A 38 -6.962 12.194 8.113 1.00 0.00 N ATOM 573 CA GLU A 38 -7.023 12.624 9.540 1.00 0.00 C ATOM 574 C GLU A 38 -8.416 12.353 10.115 1.00 0.00 C ATOM 575 O GLU A 38 -9.346 13.100 9.889 1.00 0.00 O ATOM 576 CB GLU A 38 -6.735 14.125 9.514 1.00 0.00 C ATOM 577 CG GLU A 38 -6.911 14.703 10.920 1.00 0.00 C ATOM 578 CD GLU A 38 -5.825 14.145 11.841 1.00 0.00 C ATOM 579 OE1 GLU A 38 -4.708 14.630 11.768 1.00 0.00 O ATOM 580 OE2 GLU A 38 -6.128 13.242 12.602 1.00 0.00 O ATOM 0 H GLU A 38 -7.794 12.402 7.561 1.00 0.00 H new ATOM 0 HA GLU A 38 -6.312 12.084 10.165 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -5.720 14.305 9.160 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -7.409 14.623 8.817 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -6.851 15.791 10.887 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -7.897 14.449 11.308 1.00 0.00 H new ATOM 587 N GLY A 39 -8.566 11.290 10.857 1.00 0.00 N ATOM 588 CA GLY A 39 -9.898 10.974 11.447 1.00 0.00 C ATOM 589 C GLY A 39 -10.586 9.890 10.615 1.00 0.00 C ATOM 590 O GLY A 39 -11.782 9.691 10.706 1.00 0.00 O ATOM 0 H GLY A 39 -7.824 10.627 11.080 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -9.780 10.636 12.476 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -10.516 11.871 11.476 1.00 0.00 H new ATOM 594 N GLY A 40 -9.844 9.187 9.805 1.00 0.00 N ATOM 595 CA GLY A 40 -10.462 8.118 8.969 1.00 0.00 C ATOM 596 C GLY A 40 -10.886 8.707 7.624 1.00 0.00 C ATOM 597 O GLY A 40 -11.351 8.006 6.746 1.00 0.00 O ATOM 0 H GLY A 40 -8.838 9.306 9.685 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -9.752 7.305 8.815 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -11.326 7.694 9.481 1.00 0.00 H new ATOM 601 N LYS A 41 -10.726 9.990 7.453 1.00 0.00 N ATOM 602 CA LYS A 41 -11.115 10.627 6.164 1.00 0.00 C ATOM 603 C LYS A 41 -9.860 11.017 5.383 1.00 0.00 C ATOM 604 O LYS A 41 -8.789 11.150 5.939 1.00 0.00 O ATOM 605 CB LYS A 41 -11.910 11.871 6.559 1.00 0.00 C ATOM 606 CG LYS A 41 -11.022 12.806 7.382 1.00 0.00 C ATOM 607 CD LYS A 41 -11.114 14.226 6.820 1.00 0.00 C ATOM 608 CE LYS A 41 -11.593 15.179 7.916 1.00 0.00 C ATOM 609 NZ LYS A 41 -13.080 15.138 7.836 1.00 0.00 N ATOM 0 H LYS A 41 -10.342 10.626 8.152 1.00 0.00 H new ATOM 0 HA LYS A 41 -11.698 9.961 5.528 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -12.268 12.385 5.667 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -12.789 11.585 7.137 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -11.335 12.796 8.426 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -9.989 12.460 7.356 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -10.141 14.544 6.447 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -11.803 14.250 5.976 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -11.241 14.861 8.897 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -11.216 16.189 7.754 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -13.484 15.768 8.558 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -13.386 15.452 6.893 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -13.410 14.166 8.001 1.00 0.00 H new ATOM 623 N CYS A 42 -9.978 11.196 4.098 1.00 0.00 N ATOM 624 CA CYS A 42 -8.785 11.571 3.288 1.00 0.00 C ATOM 625 C CYS A 42 -8.971 12.963 2.681 1.00 0.00 C ATOM 626 O CYS A 42 -9.976 13.254 2.063 1.00 0.00 O ATOM 627 CB CYS A 42 -8.709 10.508 2.194 1.00 0.00 C ATOM 628 SG CYS A 42 -6.990 10.311 1.664 1.00 0.00 S ATOM 0 H CYS A 42 -10.847 11.099 3.573 1.00 0.00 H new ATOM 0 HA CYS A 42 -7.873 11.611 3.883 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -9.097 9.560 2.566 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -9.331 10.797 1.347 1.00 0.00 H new ATOM 633 N VAL A 43 -8.005 13.826 2.852 1.00 0.00 N ATOM 634 CA VAL A 43 -8.122 15.202 2.284 1.00 0.00 C ATOM 635 C VAL A 43 -6.859 15.551 1.493 1.00 0.00 C ATOM 636 O VAL A 43 -5.846 14.889 1.615 1.00 0.00 O ATOM 637 CB VAL A 43 -8.266 16.124 3.497 1.00 0.00 C ATOM 638 CG1 VAL A 43 -9.177 15.469 4.538 1.00 0.00 C ATOM 639 CG2 VAL A 43 -6.888 16.378 4.115 1.00 0.00 C ATOM 0 H VAL A 43 -7.141 13.638 3.360 1.00 0.00 H new ATOM 0 HA VAL A 43 -8.966 15.297 1.600 1.00 0.00 H new ATOM 0 HB VAL A 43 -8.703 17.071 3.178 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -9.277 16.128 5.400 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -10.160 15.291 4.101 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -8.744 14.520 4.855 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -6.992 17.035 4.979 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -6.450 15.431 4.430 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -6.239 16.850 3.377 1.00 0.00 H new ATOM 649 N PRO A 44 -6.960 16.588 0.709 1.00 0.00 N ATOM 650 CA PRO A 44 -5.805 17.036 -0.108 1.00 0.00 C ATOM 651 C PRO A 44 -4.636 17.419 0.802 1.00 0.00 C ATOM 652 O PRO A 44 -4.816 18.039 1.832 1.00 0.00 O ATOM 653 CB PRO A 44 -6.330 18.257 -0.864 1.00 0.00 C ATOM 654 CG PRO A 44 -7.597 18.654 -0.171 1.00 0.00 C ATOM 655 CD PRO A 44 -8.140 17.430 0.512 1.00 0.00 C ATOM 0 HA PRO A 44 -5.435 16.263 -0.782 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -5.604 19.070 -0.846 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -6.516 18.018 -1.911 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -7.406 19.445 0.554 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -8.319 19.046 -0.887 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -8.616 17.679 1.460 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -8.891 16.930 -0.100 1.00 0.00 H new ATOM 663 N ALA A 45 -3.438 17.057 0.433 1.00 0.00 N ATOM 664 CA ALA A 45 -2.263 17.400 1.282 1.00 0.00 C ATOM 665 C ALA A 45 -1.360 18.401 0.554 1.00 0.00 C ATOM 666 O ALA A 45 -1.822 19.240 -0.194 1.00 0.00 O ATOM 667 CB ALA A 45 -1.528 16.077 1.497 1.00 0.00 C ATOM 0 H ALA A 45 -3.222 16.539 -0.419 1.00 0.00 H new ATOM 0 HA ALA A 45 -2.556 17.861 2.225 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -0.647 16.247 2.116 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -2.191 15.369 1.995 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -1.222 15.670 0.533 1.00 0.00 H new ATOM 673 N SER A 46 -0.076 18.321 0.769 1.00 0.00 N ATOM 674 CA SER A 46 0.856 19.267 0.091 1.00 0.00 C ATOM 675 C SER A 46 2.273 19.108 0.650 1.00 0.00 C ATOM 676 O SER A 46 3.210 18.837 -0.075 1.00 0.00 O ATOM 677 CB SER A 46 0.308 20.659 0.406 1.00 0.00 C ATOM 678 OG SER A 46 -0.306 21.196 -0.758 1.00 0.00 O ATOM 0 H SER A 46 0.369 17.641 1.385 1.00 0.00 H new ATOM 0 HA SER A 46 0.917 19.087 -0.982 1.00 0.00 H new ATOM 0 HB2 SER A 46 -0.415 20.602 1.219 1.00 0.00 H new ATOM 0 HB3 SER A 46 1.114 21.313 0.741 1.00 0.00 H new ATOM 0 HG SER A 46 -1.150 20.728 -0.928 1.00 0.00 H new ATOM 684 N ASN A 47 2.436 19.273 1.934 1.00 0.00 N ATOM 685 CA ASN A 47 3.793 19.131 2.538 1.00 0.00 C ATOM 686 C ASN A 47 4.073 17.662 2.868 1.00 0.00 C ATOM 687 O ASN A 47 5.181 17.291 3.200 1.00 0.00 O ATOM 688 CB ASN A 47 3.747 19.969 3.816 1.00 0.00 C ATOM 689 CG ASN A 47 3.392 21.415 3.465 1.00 0.00 C ATOM 690 OD1 ASN A 47 2.371 21.920 3.885 1.00 0.00 O ATOM 691 ND2 ASN A 47 4.201 22.108 2.711 1.00 0.00 N ATOM 0 H ASN A 47 1.690 19.500 2.591 1.00 0.00 H new ATOM 0 HA ASN A 47 4.583 19.461 1.863 1.00 0.00 H new ATOM 0 HB2 ASN A 47 3.009 19.559 4.506 1.00 0.00 H new ATOM 0 HB3 ASN A 47 4.712 19.933 4.322 1.00 0.00 H new ATOM 0 HD21 ASN A 47 3.976 23.074 2.474 1.00 0.00 H new ATOM 0 HD22 ASN A 47 5.059 21.683 2.358 1.00 0.00 H new ATOM 698 N VAL A 48 3.077 16.825 2.782 1.00 0.00 N ATOM 699 CA VAL A 48 3.288 15.381 3.092 1.00 0.00 C ATOM 700 C VAL A 48 4.269 14.762 2.093 1.00 0.00 C ATOM 701 O VAL A 48 4.106 14.880 0.894 1.00 0.00 O ATOM 702 CB VAL A 48 1.906 14.740 2.954 1.00 0.00 C ATOM 703 CG1 VAL A 48 1.433 14.853 1.505 1.00 0.00 C ATOM 704 CG2 VAL A 48 1.989 13.264 3.350 1.00 0.00 C ATOM 0 H VAL A 48 2.126 17.077 2.511 1.00 0.00 H new ATOM 0 HA VAL A 48 3.710 15.230 4.085 1.00 0.00 H new ATOM 0 HB VAL A 48 1.200 15.254 3.607 1.00 0.00 H new ATOM 0 HG11 VAL A 48 0.448 14.396 1.407 1.00 0.00 H new ATOM 0 HG12 VAL A 48 1.375 15.904 1.222 1.00 0.00 H new ATOM 0 HG13 VAL A 48 2.138 14.339 0.851 1.00 0.00 H new ATOM 0 HG21 VAL A 48 1.005 12.805 3.252 1.00 0.00 H new ATOM 0 HG22 VAL A 48 2.695 12.751 2.697 1.00 0.00 H new ATOM 0 HG23 VAL A 48 2.326 13.183 4.383 1.00 0.00 H new ATOM 714 N THR A 49 5.286 14.103 2.577 1.00 0.00 N ATOM 715 CA THR A 49 6.277 13.476 1.655 1.00 0.00 C ATOM 716 C THR A 49 7.263 12.616 2.449 1.00 0.00 C ATOM 717 O THR A 49 6.988 12.203 3.557 1.00 0.00 O ATOM 718 CB THR A 49 7.002 14.649 0.989 1.00 0.00 C ATOM 719 OG1 THR A 49 6.583 15.868 1.589 1.00 0.00 O ATOM 720 CG2 THR A 49 6.671 14.673 -0.504 1.00 0.00 C ATOM 0 H THR A 49 5.474 13.971 3.571 1.00 0.00 H new ATOM 0 HA THR A 49 5.803 12.824 0.921 1.00 0.00 H new ATOM 0 HB THR A 49 8.078 14.532 1.119 1.00 0.00 H new ATOM 0 HG1 THR A 49 7.048 16.619 1.164 1.00 0.00 H new ATOM 0 HG21 THR A 49 7.187 15.508 -0.978 1.00 0.00 H new ATOM 0 HG22 THR A 49 6.994 13.739 -0.963 1.00 0.00 H new ATOM 0 HG23 THR A 49 5.595 14.789 -0.636 1.00 0.00 H new ATOM 728 N CYS A 50 8.410 12.342 1.890 1.00 0.00 N ATOM 729 CA CYS A 50 9.407 11.506 2.617 1.00 0.00 C ATOM 730 C CYS A 50 9.818 12.189 3.924 1.00 0.00 C ATOM 731 O CYS A 50 10.180 11.538 4.884 1.00 0.00 O ATOM 732 CB CYS A 50 10.602 11.390 1.669 1.00 0.00 C ATOM 733 SG CYS A 50 11.403 9.783 1.903 1.00 0.00 S ATOM 0 H CYS A 50 8.699 12.659 0.965 1.00 0.00 H new ATOM 0 HA CYS A 50 9.007 10.528 2.884 1.00 0.00 H new ATOM 0 HB2 CYS A 50 10.272 11.497 0.636 1.00 0.00 H new ATOM 0 HB3 CYS A 50 11.312 12.194 1.862 1.00 0.00 H new ATOM 738 N LYS A 51 9.759 13.494 3.974 1.00 0.00 N ATOM 739 CA LYS A 51 10.141 14.204 5.227 1.00 0.00 C ATOM 740 C LYS A 51 9.577 13.449 6.433 1.00 0.00 C ATOM 741 O LYS A 51 10.150 13.444 7.505 1.00 0.00 O ATOM 742 CB LYS A 51 9.502 15.589 5.112 1.00 0.00 C ATOM 743 CG LYS A 51 10.428 16.514 4.319 1.00 0.00 C ATOM 744 CD LYS A 51 11.473 17.118 5.258 1.00 0.00 C ATOM 745 CE LYS A 51 12.664 17.623 4.439 1.00 0.00 C ATOM 746 NZ LYS A 51 13.499 16.415 4.193 1.00 0.00 N ATOM 0 H LYS A 51 9.464 14.095 3.205 1.00 0.00 H new ATOM 0 HA LYS A 51 11.221 14.271 5.360 1.00 0.00 H new ATOM 0 HB2 LYS A 51 8.534 15.515 4.617 1.00 0.00 H new ATOM 0 HB3 LYS A 51 9.321 16.001 6.105 1.00 0.00 H new ATOM 0 HG2 LYS A 51 10.919 15.957 3.521 1.00 0.00 H new ATOM 0 HG3 LYS A 51 9.849 17.306 3.845 1.00 0.00 H new ATOM 0 HD2 LYS A 51 11.035 17.938 5.827 1.00 0.00 H new ATOM 0 HD3 LYS A 51 11.804 16.371 5.979 1.00 0.00 H new ATOM 0 HE2 LYS A 51 12.337 18.074 3.502 1.00 0.00 H new ATOM 0 HE3 LYS A 51 13.222 18.385 4.982 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 14.330 16.434 4.818 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 12.939 15.560 4.388 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 13.812 16.405 3.201 1.00 0.00 H new ATOM 760 N ASP A 52 8.458 12.804 6.255 1.00 0.00 N ATOM 761 CA ASP A 52 7.845 12.033 7.373 1.00 0.00 C ATOM 762 C ASP A 52 7.890 10.538 7.044 1.00 0.00 C ATOM 763 O ASP A 52 8.884 10.032 6.562 1.00 0.00 O ATOM 764 CB ASP A 52 6.400 12.524 7.445 1.00 0.00 C ATOM 765 CG ASP A 52 6.384 14.030 7.712 1.00 0.00 C ATOM 766 OD1 ASP A 52 7.355 14.524 8.260 1.00 0.00 O ATOM 767 OD2 ASP A 52 5.402 14.664 7.364 1.00 0.00 O ATOM 0 H ASP A 52 7.938 12.778 5.378 1.00 0.00 H new ATOM 0 HA ASP A 52 8.366 12.175 8.320 1.00 0.00 H new ATOM 0 HB2 ASP A 52 5.883 12.304 6.511 1.00 0.00 H new ATOM 0 HB3 ASP A 52 5.865 11.998 8.236 1.00 0.00 H new ATOM 772 N ASN A 53 6.820 9.831 7.280 1.00 0.00 N ATOM 773 CA ASN A 53 6.809 8.385 6.956 1.00 0.00 C ATOM 774 C ASN A 53 6.278 8.200 5.538 1.00 0.00 C ATOM 775 O ASN A 53 5.115 8.419 5.264 1.00 0.00 O ATOM 776 CB ASN A 53 5.862 7.753 7.976 1.00 0.00 C ATOM 777 CG ASN A 53 6.675 7.149 9.122 1.00 0.00 C ATOM 778 OD1 ASN A 53 7.864 7.620 9.381 1.00 0.00 O flip ATOM 779 ND2 ASN A 53 6.225 6.239 9.790 1.00 0.00 N flip ATOM 0 H ASN A 53 5.956 10.195 7.683 1.00 0.00 H new ATOM 0 HA ASN A 53 7.799 7.930 7.001 1.00 0.00 H new ATOM 0 HB2 ASN A 53 5.172 8.504 8.362 1.00 0.00 H new ATOM 0 HB3 ASN A 53 5.258 6.981 7.498 1.00 0.00 H new ATOM 0 HD21 ASN A 53 5.296 5.870 9.589 1.00 0.00 H new ATOM 0 HD22 ASN A 53 6.777 5.844 10.552 1.00 0.00 H new ATOM 786 N ASN A 54 7.135 7.802 4.647 1.00 0.00 N ATOM 787 CA ASN A 54 6.729 7.592 3.223 1.00 0.00 C ATOM 788 C ASN A 54 5.447 8.364 2.892 1.00 0.00 C ATOM 789 O ASN A 54 4.353 7.914 3.165 1.00 0.00 O ATOM 790 CB ASN A 54 6.509 6.087 3.092 1.00 0.00 C ATOM 791 CG ASN A 54 7.632 5.497 2.236 1.00 0.00 C ATOM 792 OD1 ASN A 54 8.285 6.208 1.500 1.00 0.00 O ATOM 793 ND2 ASN A 54 7.881 4.218 2.296 1.00 0.00 N ATOM 0 H ASN A 54 8.117 7.608 4.842 1.00 0.00 H new ATOM 0 HA ASN A 54 7.486 7.957 2.529 1.00 0.00 H new ATOM 0 HB2 ASN A 54 6.500 5.620 4.077 1.00 0.00 H new ATOM 0 HB3 ASN A 54 5.540 5.886 2.635 1.00 0.00 H new ATOM 0 HD21 ASN A 54 8.624 3.816 1.725 1.00 0.00 H new ATOM 0 HD22 ASN A 54 7.333 3.620 2.914 1.00 0.00 H new ATOM 800 N GLY A 55 5.588 9.530 2.306 1.00 0.00 N ATOM 801 CA GLY A 55 4.396 10.362 1.944 1.00 0.00 C ATOM 802 C GLY A 55 3.145 9.486 1.826 1.00 0.00 C ATOM 803 O GLY A 55 2.110 9.792 2.384 1.00 0.00 O ATOM 0 H GLY A 55 6.487 9.944 2.061 1.00 0.00 H new ATOM 0 HA2 GLY A 55 4.239 11.131 2.701 1.00 0.00 H new ATOM 0 HA3 GLY A 55 4.577 10.876 1.000 1.00 0.00 H new ATOM 807 N GLY A 56 3.229 8.401 1.106 1.00 0.00 N ATOM 808 CA GLY A 56 2.045 7.510 0.957 1.00 0.00 C ATOM 809 C GLY A 56 2.500 6.174 0.375 1.00 0.00 C ATOM 810 O GLY A 56 1.782 5.526 -0.360 1.00 0.00 O ATOM 0 H GLY A 56 4.068 8.093 0.614 1.00 0.00 H new ATOM 0 HA2 GLY A 56 1.565 7.356 1.924 1.00 0.00 H new ATOM 0 HA3 GLY A 56 1.305 7.973 0.304 1.00 0.00 H new ATOM 814 N CYS A 57 3.697 5.760 0.694 1.00 0.00 N ATOM 815 CA CYS A 57 4.207 4.468 0.156 1.00 0.00 C ATOM 816 C CYS A 57 3.794 3.314 1.072 1.00 0.00 C ATOM 817 O CYS A 57 2.626 3.088 1.308 1.00 0.00 O ATOM 818 CB CYS A 57 5.727 4.625 0.140 1.00 0.00 C ATOM 819 SG CYS A 57 6.472 3.338 -0.894 1.00 0.00 S ATOM 0 H CYS A 57 4.343 6.261 1.304 1.00 0.00 H new ATOM 0 HA CYS A 57 3.809 4.243 -0.833 1.00 0.00 H new ATOM 0 HB2 CYS A 57 5.995 5.610 -0.242 1.00 0.00 H new ATOM 0 HB3 CYS A 57 6.118 4.559 1.155 1.00 0.00 H new ATOM 824 N ALA A 58 4.747 2.580 1.590 1.00 0.00 N ATOM 825 CA ALA A 58 4.402 1.438 2.485 1.00 0.00 C ATOM 826 C ALA A 58 5.562 1.141 3.442 1.00 0.00 C ATOM 827 O ALA A 58 6.652 1.648 3.274 1.00 0.00 O ATOM 828 CB ALA A 58 4.167 0.259 1.537 1.00 0.00 C ATOM 0 H ALA A 58 5.744 2.723 1.432 1.00 0.00 H new ATOM 0 HA ALA A 58 3.531 1.645 3.106 1.00 0.00 H new ATOM 0 HB1 ALA A 58 3.907 -0.627 2.116 1.00 0.00 H new ATOM 0 HB2 ALA A 58 3.352 0.498 0.854 1.00 0.00 H new ATOM 0 HB3 ALA A 58 5.075 0.065 0.965 1.00 0.00 H new ATOM 834 N PRO A 59 5.278 0.325 4.424 1.00 0.00 N ATOM 835 CA PRO A 59 6.307 -0.045 5.429 1.00 0.00 C ATOM 836 C PRO A 59 7.413 -0.885 4.781 1.00 0.00 C ATOM 837 O PRO A 59 8.584 -0.696 5.049 1.00 0.00 O ATOM 838 CB PRO A 59 5.538 -0.870 6.460 1.00 0.00 C ATOM 839 CG PRO A 59 4.293 -1.324 5.764 1.00 0.00 C ATOM 840 CD PRO A 59 3.989 -0.318 4.685 1.00 0.00 C ATOM 0 HA PRO A 59 6.798 0.823 5.869 1.00 0.00 H new ATOM 0 HB2 PRO A 59 6.129 -1.720 6.801 1.00 0.00 H new ATOM 0 HB3 PRO A 59 5.300 -0.273 7.341 1.00 0.00 H new ATOM 0 HG2 PRO A 59 4.433 -2.316 5.335 1.00 0.00 H new ATOM 0 HG3 PRO A 59 3.464 -1.395 6.468 1.00 0.00 H new ATOM 0 HD2 PRO A 59 3.595 -0.800 3.790 1.00 0.00 H new ATOM 0 HD3 PRO A 59 3.242 0.405 5.013 1.00 0.00 H new ATOM 848 N GLU A 60 7.054 -1.801 3.926 1.00 0.00 N ATOM 849 CA GLU A 60 8.090 -2.641 3.256 1.00 0.00 C ATOM 850 C GLU A 60 8.576 -1.941 1.987 1.00 0.00 C ATOM 851 O GLU A 60 9.241 -2.523 1.155 1.00 0.00 O ATOM 852 CB GLU A 60 7.380 -3.950 2.913 1.00 0.00 C ATOM 853 CG GLU A 60 7.020 -4.691 4.202 1.00 0.00 C ATOM 854 CD GLU A 60 6.142 -5.899 3.870 1.00 0.00 C ATOM 855 OE1 GLU A 60 4.946 -5.712 3.721 1.00 0.00 O ATOM 856 OE2 GLU A 60 6.680 -6.989 3.770 1.00 0.00 O ATOM 0 H GLU A 60 6.090 -2.006 3.661 1.00 0.00 H new ATOM 0 HA GLU A 60 8.963 -2.812 3.885 1.00 0.00 H new ATOM 0 HB2 GLU A 60 6.479 -3.746 2.335 1.00 0.00 H new ATOM 0 HB3 GLU A 60 8.023 -4.572 2.291 1.00 0.00 H new ATOM 0 HG2 GLU A 60 7.927 -5.017 4.712 1.00 0.00 H new ATOM 0 HG3 GLU A 60 6.494 -4.022 4.883 1.00 0.00 H new ATOM 863 N ALA A 61 8.238 -0.690 1.839 1.00 0.00 N ATOM 864 CA ALA A 61 8.663 0.069 0.630 1.00 0.00 C ATOM 865 C ALA A 61 9.704 1.128 1.008 1.00 0.00 C ATOM 866 O ALA A 61 9.740 1.605 2.124 1.00 0.00 O ATOM 867 CB ALA A 61 7.386 0.730 0.113 1.00 0.00 C ATOM 0 H ALA A 61 7.682 -0.158 2.508 1.00 0.00 H new ATOM 0 HA ALA A 61 9.124 -0.572 -0.122 1.00 0.00 H new ATOM 0 HB1 ALA A 61 7.613 1.311 -0.781 1.00 0.00 H new ATOM 0 HB2 ALA A 61 6.652 -0.038 -0.130 1.00 0.00 H new ATOM 0 HB3 ALA A 61 6.981 1.389 0.881 1.00 0.00 H new ATOM 873 N GLU A 62 10.555 1.491 0.089 1.00 0.00 N ATOM 874 CA GLU A 62 11.596 2.512 0.396 1.00 0.00 C ATOM 875 C GLU A 62 11.061 3.911 0.083 1.00 0.00 C ATOM 876 O GLU A 62 10.278 4.098 -0.827 1.00 0.00 O ATOM 877 CB GLU A 62 12.772 2.169 -0.519 1.00 0.00 C ATOM 878 CG GLU A 62 13.063 0.669 -0.437 1.00 0.00 C ATOM 879 CD GLU A 62 13.213 0.256 1.027 1.00 0.00 C ATOM 880 OE1 GLU A 62 13.635 1.086 1.815 1.00 0.00 O ATOM 881 OE2 GLU A 62 12.901 -0.882 1.337 1.00 0.00 O ATOM 0 H GLU A 62 10.575 1.124 -0.863 1.00 0.00 H new ATOM 0 HA GLU A 62 11.887 2.507 1.447 1.00 0.00 H new ATOM 0 HB2 GLU A 62 12.541 2.450 -1.547 1.00 0.00 H new ATOM 0 HB3 GLU A 62 13.654 2.738 -0.224 1.00 0.00 H new ATOM 0 HG2 GLU A 62 12.255 0.105 -0.904 1.00 0.00 H new ATOM 0 HG3 GLU A 62 13.974 0.434 -0.987 1.00 0.00 H new ATOM 888 N CYS A 63 11.457 4.893 0.847 1.00 0.00 N ATOM 889 CA CYS A 63 10.950 6.273 0.611 1.00 0.00 C ATOM 890 C CYS A 63 11.988 7.124 -0.121 1.00 0.00 C ATOM 891 O CYS A 63 13.075 7.365 0.367 1.00 0.00 O ATOM 892 CB CYS A 63 10.696 6.840 2.005 1.00 0.00 C ATOM 893 SG CYS A 63 9.884 8.452 1.858 1.00 0.00 S ATOM 0 H CYS A 63 12.110 4.798 1.625 1.00 0.00 H new ATOM 0 HA CYS A 63 10.055 6.272 -0.011 1.00 0.00 H new ATOM 0 HB2 CYS A 63 10.071 6.156 2.580 1.00 0.00 H new ATOM 0 HB3 CYS A 63 11.637 6.942 2.545 1.00 0.00 H new ATOM 898 N LYS A 64 11.644 7.593 -1.286 1.00 0.00 N ATOM 899 CA LYS A 64 12.577 8.449 -2.071 1.00 0.00 C ATOM 900 C LYS A 64 11.785 9.582 -2.726 1.00 0.00 C ATOM 901 O LYS A 64 10.696 9.375 -3.222 1.00 0.00 O ATOM 902 CB LYS A 64 13.175 7.523 -3.130 1.00 0.00 C ATOM 903 CG LYS A 64 14.422 6.838 -2.567 1.00 0.00 C ATOM 904 CD LYS A 64 15.336 6.412 -3.718 1.00 0.00 C ATOM 905 CE LYS A 64 16.607 5.776 -3.153 1.00 0.00 C ATOM 906 NZ LYS A 64 17.218 5.051 -4.302 1.00 0.00 N ATOM 0 H LYS A 64 10.745 7.418 -1.734 1.00 0.00 H new ATOM 0 HA LYS A 64 13.355 8.903 -1.457 1.00 0.00 H new ATOM 0 HB2 LYS A 64 12.441 6.775 -3.430 1.00 0.00 H new ATOM 0 HB3 LYS A 64 13.432 8.093 -4.023 1.00 0.00 H new ATOM 0 HG2 LYS A 64 14.953 7.517 -1.900 1.00 0.00 H new ATOM 0 HG3 LYS A 64 14.136 5.969 -1.975 1.00 0.00 H new ATOM 0 HD2 LYS A 64 14.818 5.703 -4.364 1.00 0.00 H new ATOM 0 HD3 LYS A 64 15.591 7.275 -4.332 1.00 0.00 H new ATOM 0 HE2 LYS A 64 17.285 6.533 -2.758 1.00 0.00 H new ATOM 0 HE3 LYS A 64 16.377 5.095 -2.334 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 18.096 4.588 -3.993 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 16.553 4.333 -4.653 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 17.432 5.726 -5.064 1.00 0.00 H new ATOM 920 N MET A 65 12.305 10.778 -2.727 1.00 0.00 N ATOM 921 CA MET A 65 11.544 11.902 -3.350 1.00 0.00 C ATOM 922 C MET A 65 12.311 12.490 -4.535 1.00 0.00 C ATOM 923 O MET A 65 13.524 12.536 -4.547 1.00 0.00 O ATOM 924 CB MET A 65 11.361 12.956 -2.251 1.00 0.00 C ATOM 925 CG MET A 65 12.229 12.621 -1.034 1.00 0.00 C ATOM 926 SD MET A 65 12.121 13.967 0.174 1.00 0.00 S ATOM 927 CE MET A 65 10.379 14.385 -0.095 1.00 0.00 C ATOM 0 H MET A 65 13.211 11.026 -2.330 1.00 0.00 H new ATOM 0 HA MET A 65 10.584 11.559 -3.736 1.00 0.00 H new ATOM 0 HB2 MET A 65 11.628 13.940 -2.635 1.00 0.00 H new ATOM 0 HB3 MET A 65 10.313 13.003 -1.955 1.00 0.00 H new ATOM 0 HG2 MET A 65 11.897 11.686 -0.583 1.00 0.00 H new ATOM 0 HG3 MET A 65 13.265 12.476 -1.341 1.00 0.00 H new ATOM 0 HE1 MET A 65 9.999 14.933 0.767 1.00 0.00 H new ATOM 0 HE2 MET A 65 10.287 15.004 -0.988 1.00 0.00 H new ATOM 0 HE3 MET A 65 9.801 13.470 -0.227 1.00 0.00 H new ATOM 937 N THR A 66 11.600 12.937 -5.534 1.00 0.00 N ATOM 938 CA THR A 66 12.264 13.523 -6.732 1.00 0.00 C ATOM 939 C THR A 66 12.783 14.931 -6.426 1.00 0.00 C ATOM 940 O THR A 66 12.649 15.432 -5.328 1.00 0.00 O ATOM 941 CB THR A 66 11.172 13.578 -7.803 1.00 0.00 C ATOM 942 OG1 THR A 66 10.017 14.208 -7.267 1.00 0.00 O ATOM 943 CG2 THR A 66 10.822 12.158 -8.249 1.00 0.00 C ATOM 0 H THR A 66 10.581 12.921 -5.571 1.00 0.00 H new ATOM 0 HA THR A 66 13.124 12.934 -7.051 1.00 0.00 H new ATOM 0 HB THR A 66 11.531 14.147 -8.661 1.00 0.00 H new ATOM 0 HG1 THR A 66 9.269 14.105 -7.891 1.00 0.00 H new ATOM 0 HG21 THR A 66 10.044 12.197 -9.012 1.00 0.00 H new ATOM 0 HG22 THR A 66 11.709 11.677 -8.660 1.00 0.00 H new ATOM 0 HG23 THR A 66 10.462 11.586 -7.394 1.00 0.00 H new ATOM 951 N ASP A 67 13.379 15.566 -7.396 1.00 0.00 N ATOM 952 CA ASP A 67 13.918 16.942 -7.185 1.00 0.00 C ATOM 953 C ASP A 67 12.795 17.906 -6.789 1.00 0.00 C ATOM 954 O ASP A 67 13.041 19.009 -6.341 1.00 0.00 O ATOM 955 CB ASP A 67 14.516 17.343 -8.533 1.00 0.00 C ATOM 956 CG ASP A 67 15.524 16.284 -8.981 1.00 0.00 C ATOM 957 OD1 ASP A 67 15.102 15.307 -9.578 1.00 0.00 O ATOM 958 OD2 ASP A 67 16.702 16.466 -8.718 1.00 0.00 O ATOM 0 H ASP A 67 13.518 15.189 -8.334 1.00 0.00 H new ATOM 0 HA ASP A 67 14.655 16.974 -6.383 1.00 0.00 H new ATOM 0 HB2 ASP A 67 13.726 17.446 -9.277 1.00 0.00 H new ATOM 0 HB3 ASP A 67 15.005 18.314 -8.451 1.00 0.00 H new ATOM 963 N SER A 68 11.566 17.500 -6.948 1.00 0.00 N ATOM 964 CA SER A 68 10.432 18.392 -6.577 1.00 0.00 C ATOM 965 C SER A 68 9.981 18.069 -5.156 1.00 0.00 C ATOM 966 O SER A 68 8.925 18.477 -4.715 1.00 0.00 O ATOM 967 CB SER A 68 9.327 18.072 -7.582 1.00 0.00 C ATOM 968 OG SER A 68 9.503 18.870 -8.745 1.00 0.00 O ATOM 0 H SER A 68 11.298 16.589 -7.319 1.00 0.00 H new ATOM 0 HA SER A 68 10.699 19.448 -6.602 1.00 0.00 H new ATOM 0 HB2 SER A 68 9.354 17.015 -7.845 1.00 0.00 H new ATOM 0 HB3 SER A 68 8.350 18.265 -7.139 1.00 0.00 H new ATOM 0 HG SER A 68 8.796 18.665 -9.392 1.00 0.00 H new ATOM 974 N ASN A 69 10.781 17.331 -4.443 1.00 0.00 N ATOM 975 CA ASN A 69 10.422 16.961 -3.050 1.00 0.00 C ATOM 976 C ASN A 69 9.138 16.129 -3.037 1.00 0.00 C ATOM 977 O ASN A 69 8.393 16.131 -2.077 1.00 0.00 O ATOM 978 CB ASN A 69 10.217 18.287 -2.317 1.00 0.00 C ATOM 979 CG ASN A 69 11.439 19.183 -2.533 1.00 0.00 C ATOM 980 OD1 ASN A 69 12.357 18.818 -3.239 1.00 0.00 O ATOM 981 ND2 ASN A 69 11.488 20.350 -1.949 1.00 0.00 N ATOM 0 H ASN A 69 11.676 16.965 -4.769 1.00 0.00 H new ATOM 0 HA ASN A 69 11.195 16.356 -2.575 1.00 0.00 H new ATOM 0 HB2 ASN A 69 9.319 18.783 -2.685 1.00 0.00 H new ATOM 0 HB3 ASN A 69 10.068 18.107 -1.252 1.00 0.00 H new ATOM 0 HD21 ASN A 69 12.298 20.955 -2.086 1.00 0.00 H new ATOM 0 HD22 ASN A 69 10.717 20.656 -1.356 1.00 0.00 H new ATOM 988 N LYS A 70 8.881 15.411 -4.094 1.00 0.00 N ATOM 989 CA LYS A 70 7.650 14.570 -4.148 1.00 0.00 C ATOM 990 C LYS A 70 7.948 13.185 -3.571 1.00 0.00 C ATOM 991 O LYS A 70 8.999 12.627 -3.801 1.00 0.00 O ATOM 992 CB LYS A 70 7.306 14.477 -5.635 1.00 0.00 C ATOM 993 CG LYS A 70 6.654 15.782 -6.095 1.00 0.00 C ATOM 994 CD LYS A 70 5.551 16.181 -5.111 1.00 0.00 C ATOM 995 CE LYS A 70 6.109 17.184 -4.097 1.00 0.00 C ATOM 996 NZ LYS A 70 5.104 18.282 -4.051 1.00 0.00 N ATOM 0 H LYS A 70 9.471 15.369 -4.925 1.00 0.00 H new ATOM 0 HA LYS A 70 6.826 14.987 -3.569 1.00 0.00 H new ATOM 0 HB2 LYS A 70 8.208 14.285 -6.216 1.00 0.00 H new ATOM 0 HB3 LYS A 70 6.630 13.640 -5.810 1.00 0.00 H new ATOM 0 HG2 LYS A 70 7.403 16.572 -6.157 1.00 0.00 H new ATOM 0 HG3 LYS A 70 6.236 15.659 -7.094 1.00 0.00 H new ATOM 0 HD2 LYS A 70 4.711 16.621 -5.649 1.00 0.00 H new ATOM 0 HD3 LYS A 70 5.173 15.299 -4.595 1.00 0.00 H new ATOM 0 HE2 LYS A 70 6.238 16.725 -3.117 1.00 0.00 H new ATOM 0 HE3 LYS A 70 7.086 17.556 -4.406 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 5.416 19.010 -3.377 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 5.008 18.704 -4.996 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 4.186 17.900 -3.748 1.00 0.00 H new ATOM 1010 N ILE A 71 7.042 12.627 -2.814 1.00 0.00 N ATOM 1011 CA ILE A 71 7.301 11.285 -2.222 1.00 0.00 C ATOM 1012 C ILE A 71 7.155 10.184 -3.275 1.00 0.00 C ATOM 1013 O ILE A 71 6.096 9.981 -3.835 1.00 0.00 O ATOM 1014 CB ILE A 71 6.242 11.110 -1.134 1.00 0.00 C ATOM 1015 CG1 ILE A 71 6.196 9.640 -0.716 1.00 0.00 C ATOM 1016 CG2 ILE A 71 4.873 11.529 -1.673 1.00 0.00 C ATOM 1017 CD1 ILE A 71 7.613 9.156 -0.406 1.00 0.00 C ATOM 0 H ILE A 71 6.139 13.040 -2.581 1.00 0.00 H new ATOM 0 HA ILE A 71 8.315 11.214 -1.828 1.00 0.00 H new ATOM 0 HB ILE A 71 6.494 11.732 -0.275 1.00 0.00 H new ATOM 0 HG12 ILE A 71 5.559 9.519 0.160 1.00 0.00 H new ATOM 0 HG13 ILE A 71 5.760 9.037 -1.513 1.00 0.00 H new ATOM 0 HG21 ILE A 71 4.121 11.403 -0.894 1.00 0.00 H new ATOM 0 HG22 ILE A 71 4.907 12.575 -1.978 1.00 0.00 H new ATOM 0 HG23 ILE A 71 4.614 10.909 -2.531 1.00 0.00 H new ATOM 0 HD11 ILE A 71 7.582 8.108 -0.108 1.00 0.00 H new ATOM 0 HD12 ILE A 71 8.236 9.263 -1.294 1.00 0.00 H new ATOM 0 HD13 ILE A 71 8.032 9.752 0.405 1.00 0.00 H new ATOM 1029 N VAL A 72 8.207 9.456 -3.528 1.00 0.00 N ATOM 1030 CA VAL A 72 8.130 8.350 -4.523 1.00 0.00 C ATOM 1031 C VAL A 72 8.022 7.018 -3.780 1.00 0.00 C ATOM 1032 O VAL A 72 8.673 6.804 -2.778 1.00 0.00 O ATOM 1033 CB VAL A 72 9.438 8.423 -5.312 1.00 0.00 C ATOM 1034 CG1 VAL A 72 9.298 7.617 -6.605 1.00 0.00 C ATOM 1035 CG2 VAL A 72 9.747 9.882 -5.656 1.00 0.00 C ATOM 0 H VAL A 72 9.119 9.580 -3.088 1.00 0.00 H new ATOM 0 HA VAL A 72 7.266 8.434 -5.182 1.00 0.00 H new ATOM 0 HB VAL A 72 10.248 8.011 -4.710 1.00 0.00 H new ATOM 0 HG11 VAL A 72 10.230 7.668 -7.168 1.00 0.00 H new ATOM 0 HG12 VAL A 72 9.077 6.577 -6.364 1.00 0.00 H new ATOM 0 HG13 VAL A 72 8.488 8.030 -7.206 1.00 0.00 H new ATOM 0 HG21 VAL A 72 10.679 9.934 -6.218 1.00 0.00 H new ATOM 0 HG22 VAL A 72 8.937 10.293 -6.258 1.00 0.00 H new ATOM 0 HG23 VAL A 72 9.845 10.460 -4.737 1.00 0.00 H new ATOM 1045 N CYS A 73 7.197 6.123 -4.247 1.00 0.00 N ATOM 1046 CA CYS A 73 7.051 4.820 -3.539 1.00 0.00 C ATOM 1047 C CYS A 73 7.770 3.705 -4.302 1.00 0.00 C ATOM 1048 O CYS A 73 7.591 3.532 -5.492 1.00 0.00 O ATOM 1049 CB CYS A 73 5.546 4.561 -3.502 1.00 0.00 C ATOM 1050 SG CYS A 73 5.205 3.127 -2.451 1.00 0.00 S ATOM 0 H CYS A 73 6.621 6.235 -5.082 1.00 0.00 H new ATOM 0 HA CYS A 73 7.490 4.845 -2.541 1.00 0.00 H new ATOM 0 HB2 CYS A 73 5.025 5.438 -3.119 1.00 0.00 H new ATOM 0 HB3 CYS A 73 5.172 4.383 -4.510 1.00 0.00 H new ATOM 1055 N LYS A 74 8.579 2.943 -3.617 1.00 0.00 N ATOM 1056 CA LYS A 74 9.311 1.828 -4.286 1.00 0.00 C ATOM 1057 C LYS A 74 9.401 0.624 -3.343 1.00 0.00 C ATOM 1058 O LYS A 74 9.991 0.699 -2.284 1.00 0.00 O ATOM 1059 CB LYS A 74 10.701 2.389 -4.581 1.00 0.00 C ATOM 1060 CG LYS A 74 11.635 1.247 -4.990 1.00 0.00 C ATOM 1061 CD LYS A 74 12.150 1.492 -6.410 1.00 0.00 C ATOM 1062 CE LYS A 74 13.513 2.186 -6.346 1.00 0.00 C ATOM 1063 NZ LYS A 74 14.417 1.331 -7.164 1.00 0.00 N ATOM 0 H LYS A 74 8.765 3.045 -2.619 1.00 0.00 H new ATOM 0 HA LYS A 74 8.813 1.486 -5.193 1.00 0.00 H new ATOM 0 HB2 LYS A 74 10.644 3.130 -5.378 1.00 0.00 H new ATOM 0 HB3 LYS A 74 11.094 2.897 -3.701 1.00 0.00 H new ATOM 0 HG2 LYS A 74 12.472 1.181 -4.295 1.00 0.00 H new ATOM 0 HG3 LYS A 74 11.105 0.295 -4.943 1.00 0.00 H new ATOM 0 HD2 LYS A 74 12.236 0.546 -6.945 1.00 0.00 H new ATOM 0 HD3 LYS A 74 11.442 2.108 -6.964 1.00 0.00 H new ATOM 0 HE2 LYS A 74 13.460 3.199 -6.745 1.00 0.00 H new ATOM 0 HE3 LYS A 74 13.868 2.266 -5.318 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 15.373 1.741 -7.169 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 14.453 0.375 -6.757 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 14.058 1.279 -8.139 1.00 0.00 H new ATOM 1077 N CYS A 75 8.827 -0.487 -3.717 1.00 0.00 N ATOM 1078 CA CYS A 75 8.890 -1.688 -2.836 1.00 0.00 C ATOM 1079 C CYS A 75 9.567 -2.849 -3.569 1.00 0.00 C ATOM 1080 O CYS A 75 9.144 -3.255 -4.633 1.00 0.00 O ATOM 1081 CB CYS A 75 7.432 -2.029 -2.520 1.00 0.00 C ATOM 1082 SG CYS A 75 7.298 -2.555 -0.793 1.00 0.00 S ATOM 0 H CYS A 75 8.319 -0.615 -4.592 1.00 0.00 H new ATOM 0 HA CYS A 75 9.469 -1.504 -1.931 1.00 0.00 H new ATOM 0 HB2 CYS A 75 6.797 -1.161 -2.697 1.00 0.00 H new ATOM 0 HB3 CYS A 75 7.081 -2.821 -3.181 1.00 0.00 H new ATOM 1087 N THR A 76 10.616 -3.384 -3.008 1.00 0.00 N ATOM 1088 CA THR A 76 11.320 -4.519 -3.672 1.00 0.00 C ATOM 1089 C THR A 76 12.058 -5.365 -2.631 1.00 0.00 C ATOM 1090 O THR A 76 13.152 -5.838 -2.864 1.00 0.00 O ATOM 1091 CB THR A 76 12.315 -3.861 -4.631 1.00 0.00 C ATOM 1092 OG1 THR A 76 13.213 -4.844 -5.124 1.00 0.00 O ATOM 1093 CG2 THR A 76 13.097 -2.775 -3.891 1.00 0.00 C ATOM 0 H THR A 76 11.017 -3.085 -2.119 1.00 0.00 H new ATOM 0 HA THR A 76 10.631 -5.185 -4.192 1.00 0.00 H new ATOM 0 HB THR A 76 11.776 -3.411 -5.465 1.00 0.00 H new ATOM 0 HG1 THR A 76 13.686 -5.261 -4.374 1.00 0.00 H new ATOM 0 HG21 THR A 76 13.805 -2.307 -4.575 1.00 0.00 H new ATOM 0 HG22 THR A 76 12.405 -2.022 -3.513 1.00 0.00 H new ATOM 0 HG23 THR A 76 13.639 -3.221 -3.057 1.00 0.00 H new ATOM 1101 N LYS A 77 11.465 -5.561 -1.484 1.00 0.00 N ATOM 1102 CA LYS A 77 12.132 -6.378 -0.431 1.00 0.00 C ATOM 1103 C LYS A 77 12.189 -7.847 -0.857 1.00 0.00 C ATOM 1104 O LYS A 77 11.646 -8.715 -0.202 1.00 0.00 O ATOM 1105 CB LYS A 77 11.258 -6.212 0.812 1.00 0.00 C ATOM 1106 CG LYS A 77 12.141 -6.197 2.061 1.00 0.00 C ATOM 1107 CD LYS A 77 11.313 -5.757 3.268 1.00 0.00 C ATOM 1108 CE LYS A 77 10.842 -6.989 4.043 1.00 0.00 C ATOM 1109 NZ LYS A 77 11.992 -7.356 4.917 1.00 0.00 N ATOM 0 H LYS A 77 10.549 -5.191 -1.231 1.00 0.00 H new ATOM 0 HA LYS A 77 13.159 -6.061 -0.251 1.00 0.00 H new ATOM 0 HB2 LYS A 77 10.687 -5.286 0.747 1.00 0.00 H new ATOM 0 HB3 LYS A 77 10.537 -7.027 0.874 1.00 0.00 H new ATOM 0 HG2 LYS A 77 12.559 -7.189 2.236 1.00 0.00 H new ATOM 0 HG3 LYS A 77 12.981 -5.518 1.917 1.00 0.00 H new ATOM 0 HD2 LYS A 77 11.909 -5.113 3.915 1.00 0.00 H new ATOM 0 HD3 LYS A 77 10.454 -5.172 2.939 1.00 0.00 H new ATOM 0 HE2 LYS A 77 9.952 -6.768 4.633 1.00 0.00 H new ATOM 0 HE3 LYS A 77 10.583 -7.805 3.368 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 11.692 -8.082 5.599 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 12.767 -7.729 4.332 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 12.320 -6.513 5.431 1.00 0.00 H new ATOM 1123 N GLU A 78 12.843 -8.132 -1.949 1.00 0.00 N ATOM 1124 CA GLU A 78 12.935 -9.546 -2.415 1.00 0.00 C ATOM 1125 C GLU A 78 11.536 -10.111 -2.675 1.00 0.00 C ATOM 1126 O GLU A 78 10.815 -10.456 -1.759 1.00 0.00 O ATOM 1127 CB GLU A 78 13.614 -10.298 -1.270 1.00 0.00 C ATOM 1128 CG GLU A 78 13.977 -11.711 -1.730 1.00 0.00 C ATOM 1129 CD GLU A 78 15.484 -11.924 -1.585 1.00 0.00 C ATOM 1130 OE1 GLU A 78 16.198 -10.938 -1.500 1.00 0.00 O ATOM 1131 OE2 GLU A 78 15.900 -13.071 -1.559 1.00 0.00 O ATOM 0 H GLU A 78 13.318 -7.448 -2.539 1.00 0.00 H new ATOM 0 HA GLU A 78 13.491 -9.637 -3.348 1.00 0.00 H new ATOM 0 HB2 GLU A 78 14.511 -9.766 -0.953 1.00 0.00 H new ATOM 0 HB3 GLU A 78 12.950 -10.345 -0.407 1.00 0.00 H new ATOM 0 HG2 GLU A 78 13.436 -12.448 -1.136 1.00 0.00 H new ATOM 0 HG3 GLU A 78 13.677 -11.855 -2.768 1.00 0.00 H new ATOM 1138 N GLY A 79 11.146 -10.210 -3.917 1.00 0.00 N ATOM 1139 CA GLY A 79 9.796 -10.753 -4.235 1.00 0.00 C ATOM 1140 C GLY A 79 8.725 -9.739 -3.831 1.00 0.00 C ATOM 1141 O GLY A 79 7.578 -10.083 -3.621 1.00 0.00 O ATOM 0 H GLY A 79 11.705 -9.938 -4.725 1.00 0.00 H new ATOM 0 HA2 GLY A 79 9.722 -10.969 -5.301 1.00 0.00 H new ATOM 0 HA3 GLY A 79 9.638 -11.693 -3.707 1.00 0.00 H new ATOM 1145 N SER A 80 9.087 -8.490 -3.720 1.00 0.00 N ATOM 1146 CA SER A 80 8.086 -7.456 -3.329 1.00 0.00 C ATOM 1147 C SER A 80 7.489 -6.800 -4.577 1.00 0.00 C ATOM 1148 O SER A 80 8.169 -6.121 -5.319 1.00 0.00 O ATOM 1149 CB SER A 80 8.872 -6.434 -2.511 1.00 0.00 C ATOM 1150 OG SER A 80 8.971 -6.885 -1.166 1.00 0.00 O ATOM 0 H SER A 80 10.031 -8.141 -3.883 1.00 0.00 H new ATOM 0 HA SER A 80 7.255 -7.878 -2.764 1.00 0.00 H new ATOM 0 HB2 SER A 80 9.867 -6.299 -2.936 1.00 0.00 H new ATOM 0 HB3 SER A 80 8.376 -5.464 -2.546 1.00 0.00 H new ATOM 0 HG SER A 80 8.859 -6.125 -0.557 1.00 0.00 H new ATOM 1156 N GLU A 81 6.220 -6.997 -4.813 1.00 0.00 N ATOM 1157 CA GLU A 81 5.581 -6.384 -6.012 1.00 0.00 C ATOM 1158 C GLU A 81 4.665 -5.232 -5.591 1.00 0.00 C ATOM 1159 O GLU A 81 3.556 -5.454 -5.148 1.00 0.00 O ATOM 1160 CB GLU A 81 4.767 -7.510 -6.650 1.00 0.00 C ATOM 1161 CG GLU A 81 4.084 -6.993 -7.917 1.00 0.00 C ATOM 1162 CD GLU A 81 5.099 -6.236 -8.773 1.00 0.00 C ATOM 1163 OE1 GLU A 81 6.144 -6.799 -9.057 1.00 0.00 O ATOM 1164 OE2 GLU A 81 4.817 -5.104 -9.129 1.00 0.00 O ATOM 0 H GLU A 81 5.599 -7.556 -4.228 1.00 0.00 H new ATOM 0 HA GLU A 81 6.315 -5.971 -6.704 1.00 0.00 H new ATOM 0 HB2 GLU A 81 5.417 -8.351 -6.892 1.00 0.00 H new ATOM 0 HB3 GLU A 81 4.020 -7.877 -5.946 1.00 0.00 H new ATOM 0 HG2 GLU A 81 3.665 -7.826 -8.482 1.00 0.00 H new ATOM 0 HG3 GLU A 81 3.254 -6.337 -7.653 1.00 0.00 H new ATOM 1171 N PRO A 82 5.168 -4.037 -5.742 1.00 0.00 N ATOM 1172 CA PRO A 82 4.388 -2.830 -5.367 1.00 0.00 C ATOM 1173 C PRO A 82 3.076 -2.781 -6.151 1.00 0.00 C ATOM 1174 O PRO A 82 3.005 -3.189 -7.292 1.00 0.00 O ATOM 1175 CB PRO A 82 5.296 -1.662 -5.756 1.00 0.00 C ATOM 1176 CG PRO A 82 6.665 -2.250 -5.916 1.00 0.00 C ATOM 1177 CD PRO A 82 6.492 -3.702 -6.268 1.00 0.00 C ATOM 0 HA PRO A 82 4.118 -2.812 -4.311 1.00 0.00 H new ATOM 0 HB2 PRO A 82 4.959 -1.196 -6.682 1.00 0.00 H new ATOM 0 HB3 PRO A 82 5.289 -0.888 -4.988 1.00 0.00 H new ATOM 0 HG2 PRO A 82 7.218 -1.729 -6.698 1.00 0.00 H new ATOM 0 HG3 PRO A 82 7.238 -2.144 -4.995 1.00 0.00 H new ATOM 0 HD2 PRO A 82 6.546 -3.861 -7.345 1.00 0.00 H new ATOM 0 HD3 PRO A 82 7.269 -4.318 -5.816 1.00 0.00 H new ATOM 1185 N LEU A 83 2.033 -2.287 -5.540 1.00 0.00 N ATOM 1186 CA LEU A 83 0.723 -2.219 -6.246 1.00 0.00 C ATOM 1187 C LEU A 83 0.292 -0.770 -6.449 1.00 0.00 C ATOM 1188 O LEU A 83 0.191 0.000 -5.518 1.00 0.00 O ATOM 1189 CB LEU A 83 -0.248 -2.973 -5.338 1.00 0.00 C ATOM 1190 CG LEU A 83 -0.706 -4.259 -6.031 1.00 0.00 C ATOM 1191 CD1 LEU A 83 -1.905 -4.842 -5.280 1.00 0.00 C ATOM 1192 CD2 LEU A 83 -1.109 -3.953 -7.474 1.00 0.00 C ATOM 0 H LEU A 83 2.032 -1.929 -4.585 1.00 0.00 H new ATOM 0 HA LEU A 83 0.764 -2.657 -7.243 1.00 0.00 H new ATOM 0 HB2 LEU A 83 0.235 -3.211 -4.390 1.00 0.00 H new ATOM 0 HB3 LEU A 83 -1.109 -2.345 -5.108 1.00 0.00 H new ATOM 0 HG LEU A 83 0.112 -4.980 -6.031 1.00 0.00 H new ATOM 0 HD11 LEU A 83 -2.232 -5.758 -5.772 1.00 0.00 H new ATOM 0 HD12 LEU A 83 -1.617 -5.065 -4.253 1.00 0.00 H new ATOM 0 HD13 LEU A 83 -2.721 -4.119 -5.279 1.00 0.00 H new ATOM 0 HD21 LEU A 83 -1.434 -4.871 -7.963 1.00 0.00 H new ATOM 0 HD22 LEU A 83 -1.925 -3.231 -7.478 1.00 0.00 H new ATOM 0 HD23 LEU A 83 -0.255 -3.539 -8.010 1.00 0.00 H new ATOM 1204 N PHE A 84 0.049 -0.406 -7.682 1.00 0.00 N ATOM 1205 CA PHE A 84 -0.365 0.991 -8.015 1.00 0.00 C ATOM 1206 C PHE A 84 0.452 2.016 -7.233 1.00 0.00 C ATOM 1207 O PHE A 84 1.297 2.701 -7.775 1.00 0.00 O ATOM 1208 CB PHE A 84 -1.854 1.127 -7.653 1.00 0.00 C ATOM 1209 CG PHE A 84 -2.358 -0.072 -6.879 1.00 0.00 C ATOM 1210 CD1 PHE A 84 -2.785 -1.215 -7.564 1.00 0.00 C ATOM 1211 CD2 PHE A 84 -2.429 -0.027 -5.480 1.00 0.00 C ATOM 1212 CE1 PHE A 84 -3.277 -2.317 -6.853 1.00 0.00 C ATOM 1213 CE2 PHE A 84 -2.925 -1.126 -4.769 1.00 0.00 C ATOM 1214 CZ PHE A 84 -3.348 -2.270 -5.455 1.00 0.00 C ATOM 0 H PHE A 84 0.121 -1.029 -8.486 1.00 0.00 H new ATOM 0 HA PHE A 84 -0.195 1.182 -9.075 1.00 0.00 H new ATOM 0 HB2 PHE A 84 -2.003 2.030 -7.061 1.00 0.00 H new ATOM 0 HB3 PHE A 84 -2.440 1.243 -8.565 1.00 0.00 H new ATOM 0 HD1 PHE A 84 -2.735 -1.248 -8.642 1.00 0.00 H new ATOM 0 HD2 PHE A 84 -2.101 0.855 -4.951 1.00 0.00 H new ATOM 0 HE1 PHE A 84 -3.601 -3.201 -7.382 1.00 0.00 H new ATOM 0 HE2 PHE A 84 -2.981 -1.091 -3.691 1.00 0.00 H new ATOM 0 HZ PHE A 84 -3.730 -3.118 -4.906 1.00 0.00 H new ATOM 1224 N GLU A 85 0.189 2.139 -5.969 1.00 0.00 N ATOM 1225 CA GLU A 85 0.931 3.139 -5.145 1.00 0.00 C ATOM 1226 C GLU A 85 2.164 2.516 -4.488 1.00 0.00 C ATOM 1227 O GLU A 85 3.118 3.197 -4.170 1.00 0.00 O ATOM 1228 CB GLU A 85 -0.069 3.588 -4.078 1.00 0.00 C ATOM 1229 CG GLU A 85 -1.020 4.627 -4.674 1.00 0.00 C ATOM 1230 CD GLU A 85 -1.804 4.001 -5.830 1.00 0.00 C ATOM 1231 OE1 GLU A 85 -1.309 4.038 -6.944 1.00 0.00 O ATOM 1232 OE2 GLU A 85 -2.884 3.494 -5.579 1.00 0.00 O ATOM 0 H GLU A 85 -0.508 1.592 -5.464 1.00 0.00 H new ATOM 0 HA GLU A 85 1.295 3.967 -5.753 1.00 0.00 H new ATOM 0 HB2 GLU A 85 -0.634 2.731 -3.710 1.00 0.00 H new ATOM 0 HB3 GLU A 85 0.460 4.011 -3.224 1.00 0.00 H new ATOM 0 HG2 GLU A 85 -1.707 4.988 -3.908 1.00 0.00 H new ATOM 0 HG3 GLU A 85 -0.456 5.490 -5.029 1.00 0.00 H new ATOM 1239 N GLY A 86 2.149 1.233 -4.265 1.00 0.00 N ATOM 1240 CA GLY A 86 3.317 0.581 -3.607 1.00 0.00 C ATOM 1241 C GLY A 86 2.982 0.378 -2.136 1.00 0.00 C ATOM 1242 O GLY A 86 3.546 -0.464 -1.463 1.00 0.00 O ATOM 0 H GLY A 86 1.381 0.607 -4.509 1.00 0.00 H new ATOM 0 HA2 GLY A 86 3.536 -0.375 -4.082 1.00 0.00 H new ATOM 0 HA3 GLY A 86 4.207 1.201 -3.712 1.00 0.00 H new ATOM 1246 N VAL A 87 2.052 1.142 -1.635 1.00 0.00 N ATOM 1247 CA VAL A 87 1.650 1.001 -0.211 1.00 0.00 C ATOM 1248 C VAL A 87 1.411 -0.475 0.104 1.00 0.00 C ATOM 1249 O VAL A 87 1.464 -0.901 1.241 1.00 0.00 O ATOM 1250 CB VAL A 87 0.356 1.802 -0.106 1.00 0.00 C ATOM 1251 CG1 VAL A 87 -0.162 1.758 1.331 1.00 0.00 C ATOM 1252 CG2 VAL A 87 0.621 3.254 -0.511 1.00 0.00 C ATOM 0 H VAL A 87 1.551 1.862 -2.155 1.00 0.00 H new ATOM 0 HA VAL A 87 2.404 1.357 0.491 1.00 0.00 H new ATOM 0 HB VAL A 87 -0.392 1.369 -0.771 1.00 0.00 H new ATOM 0 HG11 VAL A 87 -1.086 2.331 1.402 1.00 0.00 H new ATOM 0 HG12 VAL A 87 -0.353 0.724 1.617 1.00 0.00 H new ATOM 0 HG13 VAL A 87 0.584 2.188 2.000 1.00 0.00 H new ATOM 0 HG21 VAL A 87 -0.303 3.827 -0.436 1.00 0.00 H new ATOM 0 HG22 VAL A 87 1.370 3.686 0.152 1.00 0.00 H new ATOM 0 HG23 VAL A 87 0.985 3.285 -1.538 1.00 0.00 H new ATOM 1262 N PHE A 88 1.160 -1.255 -0.907 1.00 0.00 N ATOM 1263 CA PHE A 88 0.930 -2.710 -0.700 1.00 0.00 C ATOM 1264 C PHE A 88 1.732 -3.481 -1.746 1.00 0.00 C ATOM 1265 O PHE A 88 1.262 -3.741 -2.834 1.00 0.00 O ATOM 1266 CB PHE A 88 -0.573 -2.920 -0.912 1.00 0.00 C ATOM 1267 CG PHE A 88 -1.322 -1.654 -0.566 1.00 0.00 C ATOM 1268 CD1 PHE A 88 -1.600 -1.342 0.770 1.00 0.00 C ATOM 1269 CD2 PHE A 88 -1.739 -0.793 -1.588 1.00 0.00 C ATOM 1270 CE1 PHE A 88 -2.296 -0.168 1.082 1.00 0.00 C ATOM 1271 CE2 PHE A 88 -2.436 0.379 -1.276 1.00 0.00 C ATOM 1272 CZ PHE A 88 -2.714 0.693 0.058 1.00 0.00 C ATOM 0 H PHE A 88 1.104 -0.944 -1.877 1.00 0.00 H new ATOM 0 HA PHE A 88 1.239 -3.055 0.287 1.00 0.00 H new ATOM 0 HB2 PHE A 88 -0.768 -3.197 -1.948 1.00 0.00 H new ATOM 0 HB3 PHE A 88 -0.925 -3.743 -0.290 1.00 0.00 H new ATOM 0 HD1 PHE A 88 -1.278 -2.006 1.559 1.00 0.00 H new ATOM 0 HD2 PHE A 88 -1.522 -1.034 -2.618 1.00 0.00 H new ATOM 0 HE1 PHE A 88 -2.511 0.074 2.112 1.00 0.00 H new ATOM 0 HE2 PHE A 88 -2.759 1.041 -2.065 1.00 0.00 H new ATOM 0 HZ PHE A 88 -3.251 1.599 0.299 1.00 0.00 H new ATOM 1282 N CYS A 89 2.949 -3.835 -1.441 1.00 0.00 N ATOM 1283 CA CYS A 89 3.774 -4.564 -2.443 1.00 0.00 C ATOM 1284 C CYS A 89 3.941 -6.027 -2.042 1.00 0.00 C ATOM 1285 O CYS A 89 4.435 -6.342 -0.977 1.00 0.00 O ATOM 1286 CB CYS A 89 5.124 -3.847 -2.446 1.00 0.00 C ATOM 1287 SG CYS A 89 5.910 -4.023 -0.826 1.00 0.00 S ATOM 0 H CYS A 89 3.406 -3.653 -0.547 1.00 0.00 H new ATOM 0 HA CYS A 89 3.311 -4.564 -3.430 1.00 0.00 H new ATOM 0 HB2 CYS A 89 5.767 -4.265 -3.221 1.00 0.00 H new ATOM 0 HB3 CYS A 89 4.986 -2.792 -2.681 1.00 0.00 H new ATOM 1292 N SER A 90 3.531 -6.924 -2.895 1.00 0.00 N ATOM 1293 CA SER A 90 3.662 -8.375 -2.576 1.00 0.00 C ATOM 1294 C SER A 90 3.804 -9.188 -3.865 1.00 0.00 C ATOM 1295 O SER A 90 2.901 -9.132 -4.682 1.00 0.00 O ATOM 1296 CB SER A 90 2.367 -8.739 -1.853 1.00 0.00 C ATOM 1297 OG SER A 90 1.280 -8.648 -2.762 1.00 0.00 O ATOM 1298 OXT SER A 90 4.816 -9.856 -4.012 1.00 0.00 O ATOM 0 H SER A 90 3.110 -6.716 -3.801 1.00 0.00 H new ATOM 0 HA SER A 90 4.542 -8.587 -1.968 1.00 0.00 H new ATOM 0 HB2 SER A 90 2.434 -9.749 -1.449 1.00 0.00 H new ATOM 0 HB3 SER A 90 2.207 -8.068 -1.009 1.00 0.00 H new ATOM 0 HG SER A 90 1.617 -8.416 -3.653 1.00 0.00 H new