USER MOD reduce.3.24.130724 H: found=0, std=0, add=484, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 484 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 45 TYR OH : rot -94:sc= 1.54 USER MOD Set 1.2: A 47 GLN : amide:sc= -2.53! C(o=-1!,f=-3.6!) USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -2.2! C(o=-2.2!,f=-6.3!) USER MOD Single : A 13 LYS NZ :NH3+ 156:sc= -0.0368 (180deg=-0.858) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 ASN :FLIP amide:sc= -0.184! F(o=-0.71,f=-0.18!) USER MOD Single : A 20 ASN : amide:sc= -0.9 K(o=-0.9,f=-1.5!) USER MOD Single : A 21 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0279) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -2.84! C(o=-2.8!,f=-5.2!) USER MOD Single : A 28 LYS NZ :NH3+ -123:sc= 0.863 (180deg=-0.0798) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 36 TYR OH : rot 180:sc= -0.479 USER MOD Single : A 41 THR OG1 : rot -49:sc= 0.265 USER MOD Single : A 43 SER OG : rot 85:sc= -0.805! USER MOD Single : A 52 ASN : amide:sc= 0.124 X(o=0.12,f=-0.29) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -2.505 14.878 -2.222 1.00 0.00 N ATOM 2 CA LYS A 1 -3.271 13.864 -3.003 1.00 0.00 C ATOM 3 C LYS A 1 -2.341 13.135 -3.976 1.00 0.00 C ATOM 4 O LYS A 1 -1.824 13.716 -4.910 1.00 0.00 O ATOM 5 CB LYS A 1 -4.330 14.659 -3.768 1.00 0.00 C ATOM 6 CG LYS A 1 -5.078 13.725 -4.721 1.00 0.00 C ATOM 7 CD LYS A 1 -6.583 13.980 -4.612 1.00 0.00 C ATOM 8 CE LYS A 1 -6.871 15.459 -4.882 1.00 0.00 C ATOM 9 NZ LYS A 1 -8.037 15.790 -4.015 1.00 0.00 N ATOM 0 H1 LYS A 1 -3.146 15.367 -1.565 1.00 0.00 H new ATOM 0 H2 LYS A 1 -1.752 14.405 -1.683 1.00 0.00 H new ATOM 0 H3 LYS A 1 -2.082 15.571 -2.873 1.00 0.00 H new ATOM 0 HA LYS A 1 -3.720 13.106 -2.361 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -5.029 15.120 -3.070 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -3.859 15.467 -4.328 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -4.744 13.890 -5.745 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -4.856 12.686 -4.477 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -7.121 13.357 -5.327 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -6.938 13.705 -3.619 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -6.009 16.080 -4.638 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -7.100 15.631 -5.934 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -8.294 16.789 -4.145 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -8.845 15.188 -4.275 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -7.787 15.624 -3.019 1.00 0.00 H new ATOM 25 N ILE A 2 -2.126 11.866 -3.764 1.00 0.00 N ATOM 26 CA ILE A 2 -1.232 11.099 -4.673 1.00 0.00 C ATOM 27 C ILE A 2 -1.811 9.705 -4.927 1.00 0.00 C ATOM 28 O ILE A 2 -2.599 9.197 -4.151 1.00 0.00 O ATOM 29 CB ILE A 2 0.103 11.001 -3.933 1.00 0.00 C ATOM 30 CG1 ILE A 2 1.125 10.289 -4.821 1.00 0.00 C ATOM 31 CG2 ILE A 2 -0.084 10.208 -2.639 1.00 0.00 C ATOM 32 CD1 ILE A 2 2.396 10.018 -4.015 1.00 0.00 C ATOM 0 H ILE A 2 -2.532 11.327 -2.999 1.00 0.00 H new ATOM 0 HA ILE A 2 -1.121 11.580 -5.645 1.00 0.00 H new ATOM 0 HB ILE A 2 0.459 12.003 -3.695 1.00 0.00 H new ATOM 0 HG12 ILE A 2 0.710 9.352 -5.193 1.00 0.00 H new ATOM 0 HG13 ILE A 2 1.357 10.903 -5.692 1.00 0.00 H new ATOM 0 HG21 ILE A 2 0.868 10.139 -2.113 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -0.813 10.713 -2.005 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -0.441 9.206 -2.875 1.00 0.00 H new ATOM 0 HD11 ILE A 2 3.126 9.511 -4.646 1.00 0.00 H new ATOM 0 HD12 ILE A 2 2.813 10.962 -3.665 1.00 0.00 H new ATOM 0 HD13 ILE A 2 2.156 9.388 -3.159 1.00 0.00 H new ATOM 44 N ASP A 3 -1.424 9.090 -6.008 1.00 0.00 N ATOM 45 CA ASP A 3 -1.943 7.731 -6.326 1.00 0.00 C ATOM 46 C ASP A 3 -0.774 6.765 -6.543 1.00 0.00 C ATOM 47 O ASP A 3 0.125 7.031 -7.315 1.00 0.00 O ATOM 48 CB ASP A 3 -2.741 7.910 -7.619 1.00 0.00 C ATOM 49 CG ASP A 3 -3.637 6.693 -7.840 1.00 0.00 C ATOM 50 OD1 ASP A 3 -3.310 5.641 -7.317 1.00 0.00 O ATOM 51 OD2 ASP A 3 -4.635 6.832 -8.527 1.00 0.00 O ATOM 0 H ASP A 3 -0.767 9.472 -6.689 1.00 0.00 H new ATOM 0 HA ASP A 3 -2.555 7.317 -5.524 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -3.346 8.815 -7.562 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -2.062 8.033 -8.463 1.00 0.00 H new ATOM 56 N GLY A 4 -0.777 5.649 -5.867 1.00 0.00 N ATOM 57 CA GLY A 4 0.343 4.678 -6.042 1.00 0.00 C ATOM 58 C GLY A 4 0.051 3.402 -5.253 1.00 0.00 C ATOM 59 O GLY A 4 -1.078 3.119 -4.908 1.00 0.00 O ATOM 0 H GLY A 4 -1.500 5.368 -5.205 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.470 4.442 -7.099 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.278 5.122 -5.700 1.00 0.00 H new ATOM 63 N TYR A 5 1.064 2.628 -4.970 1.00 0.00 N ATOM 64 CA TYR A 5 0.849 1.366 -4.204 1.00 0.00 C ATOM 65 C TYR A 5 1.773 1.323 -2.982 1.00 0.00 C ATOM 66 O TYR A 5 2.938 0.989 -3.102 1.00 0.00 O ATOM 67 CB TYR A 5 1.211 0.235 -5.172 1.00 0.00 C ATOM 68 CG TYR A 5 0.661 0.530 -6.548 1.00 0.00 C ATOM 69 CD1 TYR A 5 1.321 1.438 -7.386 1.00 0.00 C ATOM 70 CD2 TYR A 5 -0.504 -0.109 -6.988 1.00 0.00 C ATOM 71 CE1 TYR A 5 0.814 1.706 -8.663 1.00 0.00 C ATOM 72 CE2 TYR A 5 -1.009 0.157 -8.266 1.00 0.00 C ATOM 73 CZ TYR A 5 -0.350 1.066 -9.103 1.00 0.00 C ATOM 74 OH TYR A 5 -0.847 1.329 -10.364 1.00 0.00 O ATOM 0 H TYR A 5 2.031 2.815 -5.236 1.00 0.00 H new ATOM 0 HA TYR A 5 -0.176 1.283 -3.841 1.00 0.00 H new ATOM 0 HB2 TYR A 5 2.294 0.122 -5.222 1.00 0.00 H new ATOM 0 HB3 TYR A 5 0.808 -0.710 -4.806 1.00 0.00 H new ATOM 0 HD1 TYR A 5 2.220 1.931 -7.047 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -1.014 -0.808 -6.341 1.00 0.00 H new ATOM 0 HE1 TYR A 5 1.322 2.407 -9.309 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -1.906 -0.338 -8.606 1.00 0.00 H new ATOM 0 HH TYR A 5 -1.660 0.801 -10.512 1.00 0.00 H new ATOM 84 N PRO A 6 1.223 1.657 -1.843 1.00 0.00 N ATOM 85 CA PRO A 6 2.011 1.642 -0.586 1.00 0.00 C ATOM 86 C PRO A 6 2.344 0.207 -0.175 1.00 0.00 C ATOM 87 O PRO A 6 1.474 -0.633 -0.045 1.00 0.00 O ATOM 88 CB PRO A 6 1.082 2.301 0.431 1.00 0.00 C ATOM 89 CG PRO A 6 -0.291 2.084 -0.114 1.00 0.00 C ATOM 90 CD PRO A 6 -0.164 2.077 -1.614 1.00 0.00 C ATOM 0 HA PRO A 6 2.967 2.157 -0.677 1.00 0.00 H new ATOM 0 HB2 PRO A 6 1.192 1.851 1.418 1.00 0.00 H new ATOM 0 HB3 PRO A 6 1.302 3.363 0.539 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -0.705 1.141 0.244 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -0.967 2.874 0.214 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -0.872 1.387 -2.073 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -0.359 3.062 -2.037 1.00 0.00 H new ATOM 98 N VAL A 7 3.599 -0.078 0.028 1.00 0.00 N ATOM 99 CA VAL A 7 4.003 -1.455 0.430 1.00 0.00 C ATOM 100 C VAL A 7 3.761 -1.664 1.927 1.00 0.00 C ATOM 101 O VAL A 7 3.375 -0.756 2.638 1.00 0.00 O ATOM 102 CB VAL A 7 5.495 -1.537 0.109 1.00 0.00 C ATOM 103 CG1 VAL A 7 5.682 -1.516 -1.406 1.00 0.00 C ATOM 104 CG2 VAL A 7 6.222 -0.336 0.724 1.00 0.00 C ATOM 0 H VAL A 7 4.367 0.586 -0.068 1.00 0.00 H new ATOM 0 HA VAL A 7 3.431 -2.223 -0.091 1.00 0.00 H new ATOM 0 HB VAL A 7 5.906 -2.458 0.522 1.00 0.00 H new ATOM 0 HG11 VAL A 7 6.744 -1.574 -1.642 1.00 0.00 H new ATOM 0 HG12 VAL A 7 5.165 -2.367 -1.848 1.00 0.00 H new ATOM 0 HG13 VAL A 7 5.270 -0.591 -1.811 1.00 0.00 H new ATOM 0 HG21 VAL A 7 7.286 -0.397 0.493 1.00 0.00 H new ATOM 0 HG22 VAL A 7 5.814 0.587 0.311 1.00 0.00 H new ATOM 0 HG23 VAL A 7 6.084 -0.342 1.805 1.00 0.00 H new ATOM 114 N ASP A 8 3.983 -2.854 2.410 1.00 0.00 N ATOM 115 CA ASP A 8 3.767 -3.125 3.860 1.00 0.00 C ATOM 116 C ASP A 8 4.503 -2.084 4.706 1.00 0.00 C ATOM 117 O ASP A 8 5.319 -1.333 4.211 1.00 0.00 O ATOM 118 CB ASP A 8 4.352 -4.516 4.095 1.00 0.00 C ATOM 119 CG ASP A 8 3.425 -5.571 3.488 1.00 0.00 C ATOM 120 OD1 ASP A 8 2.534 -6.022 4.188 1.00 0.00 O ATOM 121 OD2 ASP A 8 3.624 -5.911 2.334 1.00 0.00 O ATOM 0 H ASP A 8 4.305 -3.652 1.863 1.00 0.00 H new ATOM 0 HA ASP A 8 2.714 -3.074 4.137 1.00 0.00 H new ATOM 0 HB2 ASP A 8 5.343 -4.586 3.646 1.00 0.00 H new ATOM 0 HB3 ASP A 8 4.473 -4.695 5.163 1.00 0.00 H new ATOM 126 N TYR A 9 4.221 -2.033 5.979 1.00 0.00 N ATOM 127 CA TYR A 9 4.906 -1.040 6.855 1.00 0.00 C ATOM 128 C TYR A 9 6.399 -1.366 6.961 1.00 0.00 C ATOM 129 O TYR A 9 7.173 -0.604 7.505 1.00 0.00 O ATOM 130 CB TYR A 9 4.231 -1.188 8.219 1.00 0.00 C ATOM 131 CG TYR A 9 3.449 0.063 8.538 1.00 0.00 C ATOM 132 CD1 TYR A 9 2.111 0.171 8.143 1.00 0.00 C ATOM 133 CD2 TYR A 9 4.061 1.114 9.232 1.00 0.00 C ATOM 134 CE1 TYR A 9 1.384 1.331 8.441 1.00 0.00 C ATOM 135 CE2 TYR A 9 3.335 2.273 9.529 1.00 0.00 C ATOM 136 CZ TYR A 9 1.997 2.381 9.134 1.00 0.00 C ATOM 137 OH TYR A 9 1.282 3.525 9.427 1.00 0.00 O ATOM 0 H TYR A 9 3.546 -2.635 6.450 1.00 0.00 H new ATOM 0 HA TYR A 9 4.829 -0.025 6.466 1.00 0.00 H new ATOM 0 HB2 TYR A 9 3.567 -2.052 8.215 1.00 0.00 H new ATOM 0 HB3 TYR A 9 4.981 -1.366 8.989 1.00 0.00 H new ATOM 0 HD1 TYR A 9 1.639 -0.640 7.608 1.00 0.00 H new ATOM 0 HD2 TYR A 9 5.093 1.030 9.538 1.00 0.00 H new ATOM 0 HE1 TYR A 9 0.351 1.415 8.136 1.00 0.00 H new ATOM 0 HE2 TYR A 9 3.807 3.084 10.063 1.00 0.00 H new ATOM 0 HH TYR A 9 1.856 4.154 9.912 1.00 0.00 H new ATOM 147 N TRP A 10 6.807 -2.497 6.450 1.00 0.00 N ATOM 148 CA TRP A 10 8.251 -2.871 6.527 1.00 0.00 C ATOM 149 C TRP A 10 8.696 -3.514 5.211 1.00 0.00 C ATOM 150 O TRP A 10 9.765 -4.084 5.120 1.00 0.00 O ATOM 151 CB TRP A 10 8.352 -3.889 7.670 1.00 0.00 C ATOM 152 CG TRP A 10 7.441 -3.497 8.791 1.00 0.00 C ATOM 153 CD1 TRP A 10 7.765 -2.657 9.800 1.00 0.00 C ATOM 154 CD2 TRP A 10 6.067 -3.916 9.031 1.00 0.00 C ATOM 155 NE1 TRP A 10 6.675 -2.535 10.646 1.00 0.00 N ATOM 156 CE2 TRP A 10 5.605 -3.292 10.213 1.00 0.00 C ATOM 157 CE3 TRP A 10 5.187 -4.768 8.344 1.00 0.00 C ATOM 158 CZ2 TRP A 10 4.315 -3.507 10.697 1.00 0.00 C ATOM 159 CZ3 TRP A 10 3.886 -4.988 8.826 1.00 0.00 C ATOM 160 CH2 TRP A 10 3.451 -4.359 10.001 1.00 0.00 C ATOM 0 H TRP A 10 6.206 -3.177 5.984 1.00 0.00 H new ATOM 0 HA TRP A 10 8.887 -2.003 6.700 1.00 0.00 H new ATOM 0 HB2 TRP A 10 8.088 -4.882 7.307 1.00 0.00 H new ATOM 0 HB3 TRP A 10 9.380 -3.944 8.029 1.00 0.00 H new ATOM 0 HD1 TRP A 10 8.717 -2.163 9.926 1.00 0.00 H new ATOM 0 HE1 TRP A 10 6.664 -1.957 11.486 1.00 0.00 H new ATOM 0 HE3 TRP A 10 5.513 -5.258 7.438 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 3.985 -3.019 11.603 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 3.218 -5.645 8.289 1.00 0.00 H new ATOM 0 HH2 TRP A 10 2.450 -4.532 10.368 1.00 0.00 H new ATOM 171 N ASN A 11 7.883 -3.436 4.194 1.00 0.00 N ATOM 172 CA ASN A 11 8.265 -4.052 2.892 1.00 0.00 C ATOM 173 C ASN A 11 8.589 -5.533 3.101 1.00 0.00 C ATOM 174 O ASN A 11 9.251 -6.155 2.295 1.00 0.00 O ATOM 175 CB ASN A 11 9.513 -3.291 2.448 1.00 0.00 C ATOM 176 CG ASN A 11 9.197 -1.796 2.365 1.00 0.00 C ATOM 177 OD1 ASN A 11 8.687 -1.218 3.305 1.00 0.00 O ATOM 178 ND2 ASN A 11 9.479 -1.142 1.272 1.00 0.00 N ATOM 0 H ASN A 11 6.974 -2.974 4.208 1.00 0.00 H new ATOM 0 HA ASN A 11 7.469 -3.994 2.150 1.00 0.00 H new ATOM 0 HB2 ASN A 11 10.327 -3.463 3.153 1.00 0.00 H new ATOM 0 HB3 ASN A 11 9.849 -3.657 1.478 1.00 0.00 H new ATOM 0 HD21 ASN A 11 9.272 -0.145 1.206 1.00 0.00 H new ATOM 0 HD22 ASN A 11 9.907 -1.627 0.483 1.00 0.00 H new ATOM 185 N CYS A 12 8.136 -6.092 4.188 1.00 0.00 N ATOM 186 CA CYS A 12 8.421 -7.528 4.470 1.00 0.00 C ATOM 187 C CYS A 12 7.444 -8.434 3.713 1.00 0.00 C ATOM 188 O CYS A 12 7.811 -9.481 3.220 1.00 0.00 O ATOM 189 CB CYS A 12 8.224 -7.672 5.979 1.00 0.00 C ATOM 190 SG CYS A 12 9.219 -9.054 6.590 1.00 0.00 S ATOM 0 H CYS A 12 7.578 -5.615 4.896 1.00 0.00 H new ATOM 0 HA CYS A 12 9.422 -7.818 4.152 1.00 0.00 H new ATOM 0 HB2 CYS A 12 8.514 -6.750 6.484 1.00 0.00 H new ATOM 0 HB3 CYS A 12 7.171 -7.841 6.204 1.00 0.00 H new ATOM 195 N LYS A 13 6.205 -8.043 3.625 1.00 0.00 N ATOM 196 CA LYS A 13 5.206 -8.889 2.907 1.00 0.00 C ATOM 197 C LYS A 13 5.093 -8.462 1.440 1.00 0.00 C ATOM 198 O LYS A 13 4.018 -8.193 0.944 1.00 0.00 O ATOM 199 CB LYS A 13 3.885 -8.650 3.639 1.00 0.00 C ATOM 200 CG LYS A 13 3.542 -9.872 4.491 1.00 0.00 C ATOM 201 CD LYS A 13 3.281 -9.432 5.932 1.00 0.00 C ATOM 202 CE LYS A 13 2.602 -10.568 6.699 1.00 0.00 C ATOM 203 NZ LYS A 13 3.556 -11.709 6.622 1.00 0.00 N ATOM 0 H LYS A 13 5.838 -7.176 4.018 1.00 0.00 H new ATOM 0 HA LYS A 13 5.488 -9.942 2.905 1.00 0.00 H new ATOM 0 HB2 LYS A 13 3.962 -7.764 4.270 1.00 0.00 H new ATOM 0 HB3 LYS A 13 3.088 -8.460 2.920 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.663 -10.374 4.088 1.00 0.00 H new ATOM 0 HG3 LYS A 13 4.361 -10.591 4.462 1.00 0.00 H new ATOM 0 HD2 LYS A 13 4.219 -9.162 6.416 1.00 0.00 H new ATOM 0 HD3 LYS A 13 2.650 -8.544 5.943 1.00 0.00 H new ATOM 0 HE2 LYS A 13 2.408 -10.285 7.734 1.00 0.00 H new ATOM 0 HE3 LYS A 13 1.641 -10.826 6.254 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 3.388 -12.357 7.418 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 3.417 -12.218 5.726 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 4.531 -11.350 6.668 1.00 0.00 H new ATOM 217 N ARG A 14 6.195 -8.404 0.741 1.00 0.00 N ATOM 218 CA ARG A 14 6.146 -8.001 -0.695 1.00 0.00 C ATOM 219 C ARG A 14 5.622 -6.569 -0.830 1.00 0.00 C ATOM 220 O ARG A 14 5.899 -5.717 -0.010 1.00 0.00 O ATOM 221 CB ARG A 14 5.183 -8.993 -1.349 1.00 0.00 C ATOM 222 CG ARG A 14 5.758 -9.459 -2.688 1.00 0.00 C ATOM 223 CD ARG A 14 5.924 -10.980 -2.669 1.00 0.00 C ATOM 224 NE ARG A 14 7.270 -11.212 -2.074 1.00 0.00 N ATOM 225 CZ ARG A 14 7.507 -12.305 -1.402 1.00 0.00 C ATOM 226 NH1 ARG A 14 6.957 -13.431 -1.771 1.00 0.00 N ATOM 227 NH2 ARG A 14 8.292 -12.275 -0.359 1.00 0.00 N ATOM 0 H ARG A 14 7.125 -8.618 1.101 1.00 0.00 H new ATOM 0 HA ARG A 14 7.130 -8.019 -1.163 1.00 0.00 H new ATOM 0 HB2 ARG A 14 5.025 -9.848 -0.692 1.00 0.00 H new ATOM 0 HB3 ARG A 14 4.211 -8.524 -1.502 1.00 0.00 H new ATOM 0 HG2 ARG A 14 5.096 -9.165 -3.503 1.00 0.00 H new ATOM 0 HG3 ARG A 14 6.720 -8.980 -2.870 1.00 0.00 H new ATOM 0 HD2 ARG A 14 5.143 -11.455 -2.076 1.00 0.00 H new ATOM 0 HD3 ARG A 14 5.859 -11.397 -3.674 1.00 0.00 H new ATOM 0 HE ARG A 14 8.006 -10.516 -2.192 1.00 0.00 H new ATOM 0 HH11 ARG A 14 6.342 -13.456 -2.585 1.00 0.00 H new ATOM 0 HH12 ARG A 14 7.142 -14.285 -1.246 1.00 0.00 H new ATOM 0 HH21 ARG A 14 8.721 -11.396 -0.069 1.00 0.00 H new ATOM 0 HH22 ARG A 14 8.476 -13.130 0.165 1.00 0.00 H new ATOM 241 N ILE A 15 4.863 -6.297 -1.857 1.00 0.00 N ATOM 242 CA ILE A 15 4.321 -4.919 -2.040 1.00 0.00 C ATOM 243 C ILE A 15 2.811 -4.904 -1.783 1.00 0.00 C ATOM 244 O ILE A 15 2.155 -3.892 -1.940 1.00 0.00 O ATOM 245 CB ILE A 15 4.636 -4.546 -3.492 1.00 0.00 C ATOM 246 CG1 ILE A 15 4.033 -5.584 -4.444 1.00 0.00 C ATOM 247 CG2 ILE A 15 6.153 -4.502 -3.687 1.00 0.00 C ATOM 248 CD1 ILE A 15 4.302 -5.161 -5.890 1.00 0.00 C ATOM 0 H ILE A 15 4.595 -6.968 -2.577 1.00 0.00 H new ATOM 0 HA ILE A 15 4.763 -4.208 -1.342 1.00 0.00 H new ATOM 0 HB ILE A 15 4.206 -3.568 -3.710 1.00 0.00 H new ATOM 0 HG12 ILE A 15 4.468 -6.565 -4.253 1.00 0.00 H new ATOM 0 HG13 ILE A 15 2.960 -5.672 -4.272 1.00 0.00 H new ATOM 0 HG21 ILE A 15 6.380 -4.237 -4.720 1.00 0.00 H new ATOM 0 HG22 ILE A 15 6.584 -3.757 -3.018 1.00 0.00 H new ATOM 0 HG23 ILE A 15 6.577 -5.481 -3.462 1.00 0.00 H new ATOM 0 HD11 ILE A 15 3.874 -5.898 -6.570 1.00 0.00 H new ATOM 0 HD12 ILE A 15 3.846 -4.188 -6.075 1.00 0.00 H new ATOM 0 HD13 ILE A 15 5.377 -5.095 -6.056 1.00 0.00 H new ATOM 260 N CYS A 16 2.255 -6.014 -1.380 1.00 0.00 N ATOM 261 CA CYS A 16 0.790 -6.051 -1.103 1.00 0.00 C ATOM 262 C CYS A 16 0.493 -7.107 -0.035 1.00 0.00 C ATOM 263 O CYS A 16 1.391 -7.699 0.530 1.00 0.00 O ATOM 264 CB CYS A 16 0.142 -6.438 -2.431 1.00 0.00 C ATOM 265 SG CYS A 16 -1.462 -5.612 -2.575 1.00 0.00 S ATOM 0 H CYS A 16 2.749 -6.894 -1.231 1.00 0.00 H new ATOM 0 HA CYS A 16 0.412 -5.098 -0.732 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.788 -6.152 -3.261 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.014 -7.519 -2.485 1.00 0.00 H new ATOM 270 N TRP A 17 -0.756 -7.352 0.245 1.00 0.00 N ATOM 271 CA TRP A 17 -1.100 -8.374 1.275 1.00 0.00 C ATOM 272 C TRP A 17 -1.904 -9.512 0.641 1.00 0.00 C ATOM 273 O TRP A 17 -2.056 -9.583 -0.562 1.00 0.00 O ATOM 274 CB TRP A 17 -1.942 -7.628 2.308 1.00 0.00 C ATOM 275 CG TRP A 17 -1.563 -8.084 3.678 1.00 0.00 C ATOM 276 CD1 TRP A 17 -0.294 -8.206 4.134 1.00 0.00 C ATOM 277 CD2 TRP A 17 -2.432 -8.481 4.777 1.00 0.00 C ATOM 278 NE1 TRP A 17 -0.331 -8.654 5.443 1.00 0.00 N ATOM 279 CE2 TRP A 17 -1.627 -8.839 5.884 1.00 0.00 C ATOM 280 CE3 TRP A 17 -3.829 -8.565 4.918 1.00 0.00 C ATOM 281 CZ2 TRP A 17 -2.187 -9.264 7.089 1.00 0.00 C ATOM 282 CZ3 TRP A 17 -4.396 -8.994 6.129 1.00 0.00 C ATOM 283 CH2 TRP A 17 -3.576 -9.343 7.212 1.00 0.00 C ATOM 0 H TRP A 17 -1.553 -6.890 -0.193 1.00 0.00 H new ATOM 0 HA TRP A 17 -0.215 -8.825 1.724 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -1.785 -6.553 2.214 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -3.002 -7.812 2.131 1.00 0.00 H new ATOM 0 HD1 TRP A 17 0.600 -7.989 3.569 1.00 0.00 H new ATOM 0 HE1 TRP A 17 0.497 -8.826 6.012 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -4.469 -8.298 4.090 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -1.551 -9.530 7.921 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 -5.470 -9.056 6.227 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -4.018 -9.673 8.140 1.00 0.00 H new ATOM 294 N TYR A 18 -2.421 -10.407 1.441 1.00 0.00 N ATOM 295 CA TYR A 18 -3.211 -11.540 0.877 1.00 0.00 C ATOM 296 C TYR A 18 -4.693 -11.171 0.809 1.00 0.00 C ATOM 297 O TYR A 18 -5.394 -11.542 -0.111 1.00 0.00 O ATOM 298 CB TYR A 18 -2.989 -12.702 1.844 1.00 0.00 C ATOM 299 CG TYR A 18 -2.230 -13.800 1.139 1.00 0.00 C ATOM 300 CD1 TYR A 18 -0.964 -13.538 0.600 1.00 0.00 C ATOM 301 CD2 TYR A 18 -2.791 -15.077 1.021 1.00 0.00 C ATOM 302 CE1 TYR A 18 -0.260 -14.555 -0.057 1.00 0.00 C ATOM 303 CE2 TYR A 18 -2.087 -16.093 0.364 1.00 0.00 C ATOM 304 CZ TYR A 18 -0.821 -15.832 -0.174 1.00 0.00 C ATOM 305 OH TYR A 18 -0.128 -16.833 -0.823 1.00 0.00 O ATOM 0 H TYR A 18 -2.331 -10.403 2.457 1.00 0.00 H new ATOM 0 HA TYR A 18 -2.902 -11.792 -0.137 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -2.432 -12.362 2.717 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -3.946 -13.079 2.203 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -0.531 -12.553 0.691 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -3.767 -15.278 1.437 1.00 0.00 H new ATOM 0 HE1 TYR A 18 0.716 -14.354 -0.473 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -2.520 -17.078 0.272 1.00 0.00 H new ATOM 0 HH TYR A 18 -0.659 -17.657 -0.814 1.00 0.00 H new ATOM 315 N ASN A 19 -5.174 -10.444 1.776 1.00 0.00 N ATOM 316 CA ASN A 19 -6.612 -10.050 1.769 1.00 0.00 C ATOM 317 C ASN A 19 -6.837 -8.877 0.810 1.00 0.00 C ATOM 318 O ASN A 19 -5.972 -8.045 0.619 1.00 0.00 O ATOM 319 CB ASN A 19 -6.912 -9.631 3.208 1.00 0.00 C ATOM 320 CG ASN A 19 -6.985 -10.872 4.097 1.00 0.00 C ATOM 321 OD1 ASN A 19 -7.768 -11.858 3.756 1.00 0.00 O flip ATOM 322 ND2 ASN A 19 -6.321 -10.947 5.112 1.00 0.00 N flip ATOM 0 H ASN A 19 -4.635 -10.104 2.572 1.00 0.00 H new ATOM 0 HA ASN A 19 -7.261 -10.860 1.435 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -6.136 -8.956 3.571 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -7.854 -9.085 3.250 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -5.709 -10.176 5.379 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -6.376 -11.781 5.697 1.00 0.00 H new ATOM 329 N ASN A 20 -7.992 -8.806 0.207 1.00 0.00 N ATOM 330 CA ASN A 20 -8.271 -7.687 -0.738 1.00 0.00 C ATOM 331 C ASN A 20 -8.857 -6.492 0.019 1.00 0.00 C ATOM 332 O ASN A 20 -8.883 -5.383 -0.476 1.00 0.00 O ATOM 333 CB ASN A 20 -9.293 -8.251 -1.726 1.00 0.00 C ATOM 334 CG ASN A 20 -8.639 -8.411 -3.101 1.00 0.00 C ATOM 335 OD1 ASN A 20 -7.790 -7.626 -3.477 1.00 0.00 O ATOM 336 ND2 ASN A 20 -9.001 -9.400 -3.871 1.00 0.00 N ATOM 0 H ASN A 20 -8.754 -9.473 0.327 1.00 0.00 H new ATOM 0 HA ASN A 20 -7.371 -7.334 -1.241 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -9.663 -9.214 -1.373 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -10.153 -7.585 -1.796 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -8.572 -9.515 -4.789 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -9.713 -10.058 -3.555 1.00 0.00 H new ATOM 343 N LYS A 21 -9.328 -6.711 1.216 1.00 0.00 N ATOM 344 CA LYS A 21 -9.914 -5.590 2.005 1.00 0.00 C ATOM 345 C LYS A 21 -8.861 -4.993 2.944 1.00 0.00 C ATOM 346 O LYS A 21 -9.039 -3.921 3.488 1.00 0.00 O ATOM 347 CB LYS A 21 -11.049 -6.224 2.811 1.00 0.00 C ATOM 348 CG LYS A 21 -10.462 -7.171 3.860 1.00 0.00 C ATOM 349 CD LYS A 21 -10.272 -6.418 5.178 1.00 0.00 C ATOM 350 CE LYS A 21 -11.158 -7.043 6.258 1.00 0.00 C ATOM 351 NZ LYS A 21 -12.530 -6.545 5.963 1.00 0.00 N ATOM 0 H LYS A 21 -9.332 -7.618 1.682 1.00 0.00 H new ATOM 0 HA LYS A 21 -10.267 -4.779 1.368 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -11.642 -5.449 3.296 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -11.720 -6.770 2.148 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -11.126 -8.023 4.008 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -9.507 -7.567 3.514 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -9.226 -6.457 5.483 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -10.527 -5.366 5.048 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -11.117 -8.132 6.222 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -10.835 -6.745 7.255 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -13.175 -6.832 6.727 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -12.515 -5.507 5.894 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -12.859 -6.947 5.062 1.00 0.00 H new ATOM 365 N TYR A 22 -7.764 -5.675 3.140 1.00 0.00 N ATOM 366 CA TYR A 22 -6.708 -5.134 4.044 1.00 0.00 C ATOM 367 C TYR A 22 -5.994 -3.960 3.368 1.00 0.00 C ATOM 368 O TYR A 22 -5.687 -2.964 3.994 1.00 0.00 O ATOM 369 CB TYR A 22 -5.741 -6.297 4.271 1.00 0.00 C ATOM 370 CG TYR A 22 -5.155 -6.200 5.660 1.00 0.00 C ATOM 371 CD1 TYR A 22 -5.968 -6.425 6.778 1.00 0.00 C ATOM 372 CD2 TYR A 22 -3.801 -5.886 5.830 1.00 0.00 C ATOM 373 CE1 TYR A 22 -5.426 -6.335 8.066 1.00 0.00 C ATOM 374 CE2 TYR A 22 -3.260 -5.796 7.118 1.00 0.00 C ATOM 375 CZ TYR A 22 -4.073 -6.021 8.236 1.00 0.00 C ATOM 376 OH TYR A 22 -3.540 -5.933 9.506 1.00 0.00 O ATOM 0 H TYR A 22 -7.554 -6.579 2.716 1.00 0.00 H new ATOM 0 HA TYR A 22 -7.116 -4.761 4.984 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -6.262 -7.247 4.150 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -4.945 -6.273 3.526 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -7.012 -6.668 6.647 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -3.174 -5.713 4.968 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -6.052 -6.508 8.929 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -2.216 -5.553 7.250 1.00 0.00 H new ATOM 0 HH TYR A 22 -2.588 -5.708 9.446 1.00 0.00 H new ATOM 386 N CYS A 23 -5.735 -4.067 2.093 1.00 0.00 N ATOM 387 CA CYS A 23 -5.049 -2.956 1.373 1.00 0.00 C ATOM 388 C CYS A 23 -5.932 -1.702 1.398 1.00 0.00 C ATOM 389 O CYS A 23 -5.448 -0.591 1.471 1.00 0.00 O ATOM 390 CB CYS A 23 -4.862 -3.482 -0.056 1.00 0.00 C ATOM 391 SG CYS A 23 -4.639 -2.108 -1.220 1.00 0.00 S ATOM 0 H CYS A 23 -5.969 -4.877 1.518 1.00 0.00 H new ATOM 0 HA CYS A 23 -4.097 -2.674 1.823 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -3.996 -4.143 -0.095 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -5.729 -4.075 -0.347 1.00 0.00 H new ATOM 396 N ASN A 24 -7.225 -1.876 1.344 1.00 0.00 N ATOM 397 CA ASN A 24 -8.137 -0.697 1.370 1.00 0.00 C ATOM 398 C ASN A 24 -8.267 -0.172 2.808 1.00 0.00 C ATOM 399 O ASN A 24 -8.080 0.996 3.070 1.00 0.00 O ATOM 400 CB ASN A 24 -9.477 -1.225 0.817 1.00 0.00 C ATOM 401 CG ASN A 24 -10.519 -1.377 1.933 1.00 0.00 C ATOM 402 OD1 ASN A 24 -10.677 -2.442 2.495 1.00 0.00 O ATOM 403 ND2 ASN A 24 -11.241 -0.344 2.276 1.00 0.00 N ATOM 0 H ASN A 24 -7.689 -2.783 1.283 1.00 0.00 H new ATOM 0 HA ASN A 24 -7.775 0.142 0.776 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -9.853 -0.542 0.056 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -9.318 -2.188 0.331 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -11.938 -0.432 3.016 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -11.108 0.550 1.804 1.00 0.00 H new ATOM 410 N ASP A 25 -8.585 -1.032 3.739 1.00 0.00 N ATOM 411 CA ASP A 25 -8.725 -0.580 5.154 1.00 0.00 C ATOM 412 C ASP A 25 -7.481 0.202 5.584 1.00 0.00 C ATOM 413 O ASP A 25 -7.573 1.282 6.132 1.00 0.00 O ATOM 414 CB ASP A 25 -8.856 -1.866 5.970 1.00 0.00 C ATOM 415 CG ASP A 25 -10.333 -2.244 6.090 1.00 0.00 C ATOM 416 OD1 ASP A 25 -11.145 -1.343 6.222 1.00 0.00 O ATOM 417 OD2 ASP A 25 -10.627 -3.426 6.049 1.00 0.00 O ATOM 0 H ASP A 25 -8.753 -2.026 3.581 1.00 0.00 H new ATOM 0 HA ASP A 25 -9.581 0.081 5.293 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -8.301 -2.672 5.490 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -8.423 -1.727 6.961 1.00 0.00 H new ATOM 422 N LEU A 26 -6.317 -0.336 5.339 1.00 0.00 N ATOM 423 CA LEU A 26 -5.070 0.379 5.733 1.00 0.00 C ATOM 424 C LEU A 26 -4.852 1.598 4.836 1.00 0.00 C ATOM 425 O LEU A 26 -4.410 2.636 5.284 1.00 0.00 O ATOM 426 CB LEU A 26 -3.948 -0.641 5.539 1.00 0.00 C ATOM 427 CG LEU A 26 -3.453 -1.117 6.906 1.00 0.00 C ATOM 428 CD1 LEU A 26 -2.357 -2.165 6.714 1.00 0.00 C ATOM 429 CD2 LEU A 26 -2.892 0.074 7.687 1.00 0.00 C ATOM 0 H LEU A 26 -6.176 -1.238 4.884 1.00 0.00 H new ATOM 0 HA LEU A 26 -5.112 0.746 6.759 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.308 -1.488 4.955 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.127 -0.193 4.978 1.00 0.00 H new ATOM 0 HG LEU A 26 -4.282 -1.557 7.461 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -2.004 -2.505 7.688 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -2.757 -3.012 6.157 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -1.527 -1.726 6.160 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.539 -0.264 8.661 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.063 0.514 7.133 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.674 0.821 7.823 1.00 0.00 H new ATOM 441 N CYS A 27 -5.164 1.486 3.574 1.00 0.00 N ATOM 442 CA CYS A 27 -4.975 2.651 2.666 1.00 0.00 C ATOM 443 C CYS A 27 -5.863 3.808 3.124 1.00 0.00 C ATOM 444 O CYS A 27 -5.469 4.956 3.092 1.00 0.00 O ATOM 445 CB CYS A 27 -5.396 2.160 1.284 1.00 0.00 C ATOM 446 SG CYS A 27 -3.954 1.461 0.440 1.00 0.00 S ATOM 0 H CYS A 27 -5.539 0.645 3.135 1.00 0.00 H new ATOM 0 HA CYS A 27 -3.947 3.014 2.662 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -6.180 1.408 1.375 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -5.810 2.984 0.702 1.00 0.00 H new ATOM 451 N LYS A 28 -7.055 3.513 3.563 1.00 0.00 N ATOM 452 CA LYS A 28 -7.957 4.596 4.037 1.00 0.00 C ATOM 453 C LYS A 28 -7.312 5.299 5.229 1.00 0.00 C ATOM 454 O LYS A 28 -7.544 6.465 5.476 1.00 0.00 O ATOM 455 CB LYS A 28 -9.252 3.896 4.449 1.00 0.00 C ATOM 456 CG LYS A 28 -9.812 3.123 3.254 1.00 0.00 C ATOM 457 CD LYS A 28 -10.778 4.017 2.475 1.00 0.00 C ATOM 458 CE LYS A 28 -12.205 3.778 2.970 1.00 0.00 C ATOM 459 NZ LYS A 28 -12.963 4.993 2.560 1.00 0.00 N ATOM 0 H LYS A 28 -7.442 2.570 3.613 1.00 0.00 H new ATOM 0 HA LYS A 28 -8.146 5.352 3.275 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -9.063 3.216 5.280 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -9.980 4.629 4.796 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -8.999 2.796 2.606 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -10.327 2.225 3.597 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -10.507 5.065 2.606 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -10.711 3.801 1.409 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -12.631 2.878 2.526 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -12.230 3.643 4.051 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -13.395 5.432 3.398 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -12.315 5.670 2.109 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -13.709 4.726 1.886 1.00 0.00 H new ATOM 473 N GLY A 29 -6.479 4.603 5.957 1.00 0.00 N ATOM 474 CA GLY A 29 -5.797 5.248 7.110 1.00 0.00 C ATOM 475 C GLY A 29 -4.934 6.373 6.551 1.00 0.00 C ATOM 476 O GLY A 29 -4.767 7.413 7.157 1.00 0.00 O ATOM 0 H GLY A 29 -6.244 3.622 5.802 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -6.527 5.639 7.819 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -5.185 4.525 7.649 1.00 0.00 H new ATOM 480 N LEU A 30 -4.410 6.170 5.373 1.00 0.00 N ATOM 481 CA LEU A 30 -3.579 7.222 4.726 1.00 0.00 C ATOM 482 C LEU A 30 -4.485 8.122 3.882 1.00 0.00 C ATOM 483 O LEU A 30 -4.046 8.791 2.970 1.00 0.00 O ATOM 484 CB LEU A 30 -2.592 6.463 3.837 1.00 0.00 C ATOM 485 CG LEU A 30 -1.719 5.556 4.704 1.00 0.00 C ATOM 486 CD1 LEU A 30 -1.224 4.372 3.870 1.00 0.00 C ATOM 487 CD2 LEU A 30 -0.516 6.350 5.220 1.00 0.00 C ATOM 0 H LEU A 30 -4.523 5.315 4.829 1.00 0.00 H new ATOM 0 HA LEU A 30 -3.059 7.855 5.445 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -3.132 5.869 3.100 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -1.968 7.166 3.285 1.00 0.00 H new ATOM 0 HG LEU A 30 -2.304 5.188 5.547 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -0.602 3.726 4.489 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -2.078 3.806 3.499 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -0.639 4.740 3.027 1.00 0.00 H new ATOM 0 HD21 LEU A 30 0.108 5.705 5.839 1.00 0.00 H new ATOM 0 HD22 LEU A 30 0.067 6.717 4.375 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -0.865 7.195 5.814 1.00 0.00 H new ATOM 499 N LYS A 31 -5.756 8.136 4.188 1.00 0.00 N ATOM 500 CA LYS A 31 -6.716 8.985 3.423 1.00 0.00 C ATOM 501 C LYS A 31 -6.951 8.413 2.021 1.00 0.00 C ATOM 502 O LYS A 31 -7.584 9.039 1.195 1.00 0.00 O ATOM 503 CB LYS A 31 -6.056 10.362 3.336 1.00 0.00 C ATOM 504 CG LYS A 31 -7.130 11.430 3.123 1.00 0.00 C ATOM 505 CD LYS A 31 -7.090 12.431 4.279 1.00 0.00 C ATOM 506 CE LYS A 31 -7.573 13.797 3.790 1.00 0.00 C ATOM 507 NZ LYS A 31 -6.333 14.607 3.626 1.00 0.00 N ATOM 0 H LYS A 31 -6.173 7.590 4.942 1.00 0.00 H new ATOM 0 HA LYS A 31 -7.691 9.029 3.909 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -5.499 10.568 4.250 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -5.340 10.382 2.515 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -6.964 11.944 2.177 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -8.114 10.965 3.064 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -7.720 12.083 5.097 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -6.076 12.511 4.670 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -8.115 13.710 2.849 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -8.252 14.256 4.508 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -6.582 15.560 3.292 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -5.841 14.678 4.540 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -5.709 14.149 2.932 1.00 0.00 H new ATOM 521 N ALA A 32 -6.460 7.234 1.740 1.00 0.00 N ATOM 522 CA ALA A 32 -6.675 6.657 0.386 1.00 0.00 C ATOM 523 C ALA A 32 -8.005 5.900 0.348 1.00 0.00 C ATOM 524 O ALA A 32 -8.120 4.804 0.863 1.00 0.00 O ATOM 525 CB ALA A 32 -5.502 5.703 0.172 1.00 0.00 C ATOM 0 H ALA A 32 -5.925 6.653 2.385 1.00 0.00 H new ATOM 0 HA ALA A 32 -6.721 7.420 -0.391 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -5.588 5.235 -0.809 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -4.566 6.259 0.228 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -5.514 4.933 0.944 1.00 0.00 H new ATOM 531 N ASP A 33 -9.011 6.476 -0.247 1.00 0.00 N ATOM 532 CA ASP A 33 -10.334 5.791 -0.306 1.00 0.00 C ATOM 533 C ASP A 33 -10.257 4.540 -1.182 1.00 0.00 C ATOM 534 O ASP A 33 -10.220 3.427 -0.695 1.00 0.00 O ATOM 535 CB ASP A 33 -11.285 6.816 -0.925 1.00 0.00 C ATOM 536 CG ASP A 33 -12.022 7.563 0.187 1.00 0.00 C ATOM 537 OD1 ASP A 33 -11.756 7.277 1.343 1.00 0.00 O ATOM 538 OD2 ASP A 33 -12.841 8.408 -0.135 1.00 0.00 O ATOM 0 H ASP A 33 -8.976 7.391 -0.695 1.00 0.00 H new ATOM 0 HA ASP A 33 -10.666 5.464 0.679 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -10.727 7.520 -1.542 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -12.000 6.316 -1.578 1.00 0.00 H new ATOM 543 N SER A 34 -10.243 4.716 -2.472 1.00 0.00 N ATOM 544 CA SER A 34 -10.180 3.541 -3.388 1.00 0.00 C ATOM 545 C SER A 34 -8.840 2.812 -3.246 1.00 0.00 C ATOM 546 O SER A 34 -7.866 3.157 -3.886 1.00 0.00 O ATOM 547 CB SER A 34 -10.321 4.130 -4.791 1.00 0.00 C ATOM 548 OG SER A 34 -11.622 3.849 -5.289 1.00 0.00 O ATOM 0 H SER A 34 -10.272 5.625 -2.935 1.00 0.00 H new ATOM 0 HA SER A 34 -10.957 2.809 -3.166 1.00 0.00 H new ATOM 0 HB2 SER A 34 -10.154 5.207 -4.764 1.00 0.00 H new ATOM 0 HB3 SER A 34 -9.566 3.706 -5.453 1.00 0.00 H new ATOM 0 HG SER A 34 -11.717 4.227 -6.188 1.00 0.00 H new ATOM 554 N GLY A 35 -8.784 1.807 -2.415 1.00 0.00 N ATOM 555 CA GLY A 35 -7.508 1.055 -2.237 1.00 0.00 C ATOM 556 C GLY A 35 -7.786 -0.449 -2.295 1.00 0.00 C ATOM 557 O GLY A 35 -8.617 -0.964 -1.576 1.00 0.00 O ATOM 0 H GLY A 35 -9.566 1.474 -1.852 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -6.798 1.334 -3.016 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -7.052 1.314 -1.282 1.00 0.00 H new ATOM 561 N TYR A 36 -7.096 -1.159 -3.146 1.00 0.00 N ATOM 562 CA TYR A 36 -7.321 -2.632 -3.248 1.00 0.00 C ATOM 563 C TYR A 36 -6.003 -3.350 -3.562 1.00 0.00 C ATOM 564 O TYR A 36 -5.111 -2.794 -4.170 1.00 0.00 O ATOM 565 CB TYR A 36 -8.321 -2.803 -4.393 1.00 0.00 C ATOM 566 CG TYR A 36 -7.646 -2.497 -5.708 1.00 0.00 C ATOM 567 CD1 TYR A 36 -7.631 -1.186 -6.197 1.00 0.00 C ATOM 568 CD2 TYR A 36 -7.038 -3.525 -6.440 1.00 0.00 C ATOM 569 CE1 TYR A 36 -7.008 -0.901 -7.417 1.00 0.00 C ATOM 570 CE2 TYR A 36 -6.415 -3.240 -7.661 1.00 0.00 C ATOM 571 CZ TYR A 36 -6.400 -1.928 -8.149 1.00 0.00 C ATOM 572 OH TYR A 36 -5.785 -1.647 -9.352 1.00 0.00 O ATOM 0 H TYR A 36 -6.386 -0.784 -3.775 1.00 0.00 H new ATOM 0 HA TYR A 36 -7.696 -3.059 -2.318 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -8.709 -3.822 -4.401 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -9.173 -2.139 -4.247 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -8.100 -0.394 -5.633 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -7.050 -4.537 -6.063 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -6.996 0.111 -7.794 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -5.946 -4.032 -8.226 1.00 0.00 H new ATOM 0 HH TYR A 36 -5.413 -2.471 -9.729 1.00 0.00 H new ATOM 582 N CYS A 37 -5.871 -4.582 -3.142 1.00 0.00 N ATOM 583 CA CYS A 37 -4.608 -5.333 -3.407 1.00 0.00 C ATOM 584 C CYS A 37 -4.751 -6.223 -4.643 1.00 0.00 C ATOM 585 O CYS A 37 -5.720 -6.941 -4.794 1.00 0.00 O ATOM 586 CB CYS A 37 -4.392 -6.197 -2.163 1.00 0.00 C ATOM 587 SG CYS A 37 -2.821 -7.082 -2.314 1.00 0.00 S ATOM 0 H CYS A 37 -6.583 -5.100 -2.627 1.00 0.00 H new ATOM 0 HA CYS A 37 -3.773 -4.659 -3.598 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -4.386 -5.573 -1.269 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -5.213 -6.906 -2.052 1.00 0.00 H new ATOM 592 N TRP A 38 -3.787 -6.191 -5.524 1.00 0.00 N ATOM 593 CA TRP A 38 -3.868 -7.046 -6.744 1.00 0.00 C ATOM 594 C TRP A 38 -3.061 -8.333 -6.535 1.00 0.00 C ATOM 595 O TRP A 38 -1.980 -8.315 -5.983 1.00 0.00 O ATOM 596 CB TRP A 38 -3.260 -6.203 -7.863 1.00 0.00 C ATOM 597 CG TRP A 38 -3.986 -6.479 -9.138 1.00 0.00 C ATOM 598 CD1 TRP A 38 -3.396 -6.736 -10.327 1.00 0.00 C ATOM 599 CD2 TRP A 38 -5.421 -6.533 -9.373 1.00 0.00 C ATOM 600 NE1 TRP A 38 -4.379 -6.943 -11.278 1.00 0.00 N ATOM 601 CE2 TRP A 38 -5.645 -6.828 -10.739 1.00 0.00 C ATOM 602 CE3 TRP A 38 -6.541 -6.355 -8.541 1.00 0.00 C ATOM 603 CZ2 TRP A 38 -6.933 -6.943 -11.260 1.00 0.00 C ATOM 604 CZ3 TRP A 38 -7.840 -6.471 -9.062 1.00 0.00 C ATOM 605 CH2 TRP A 38 -8.035 -6.764 -10.420 1.00 0.00 C ATOM 0 H TRP A 38 -2.950 -5.612 -5.452 1.00 0.00 H new ATOM 0 HA TRP A 38 -4.891 -7.345 -6.975 1.00 0.00 H new ATOM 0 HB2 TRP A 38 -3.328 -5.144 -7.614 1.00 0.00 H new ATOM 0 HB3 TRP A 38 -2.201 -6.437 -7.976 1.00 0.00 H new ATOM 0 HD1 TRP A 38 -2.331 -6.774 -10.505 1.00 0.00 H new ATOM 0 HE1 TRP A 38 -4.191 -7.155 -12.258 1.00 0.00 H new ATOM 0 HE3 TRP A 38 -6.401 -6.128 -7.495 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 -7.078 -7.169 -12.306 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 -8.693 -6.334 -8.414 1.00 0.00 H new ATOM 0 HH2 TRP A 38 -9.036 -6.851 -10.816 1.00 0.00 H new ATOM 616 N GLY A 39 -3.580 -9.450 -6.968 1.00 0.00 N ATOM 617 CA GLY A 39 -2.843 -10.734 -6.784 1.00 0.00 C ATOM 618 C GLY A 39 -1.919 -10.981 -7.978 1.00 0.00 C ATOM 619 O GLY A 39 -1.340 -12.041 -8.115 1.00 0.00 O ATOM 0 H GLY A 39 -4.481 -9.529 -7.440 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -2.260 -10.700 -5.863 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -3.550 -11.558 -6.684 1.00 0.00 H new ATOM 623 N TRP A 40 -1.773 -10.016 -8.842 1.00 0.00 N ATOM 624 CA TRP A 40 -0.880 -10.204 -10.022 1.00 0.00 C ATOM 625 C TRP A 40 0.476 -9.546 -9.765 1.00 0.00 C ATOM 626 O TRP A 40 1.456 -10.204 -9.481 1.00 0.00 O ATOM 627 CB TRP A 40 -1.601 -9.511 -11.179 1.00 0.00 C ATOM 628 CG TRP A 40 -0.725 -9.513 -12.385 1.00 0.00 C ATOM 629 CD1 TRP A 40 -0.458 -8.433 -13.151 1.00 0.00 C ATOM 630 CD2 TRP A 40 -0.004 -10.628 -12.977 1.00 0.00 C ATOM 631 NE1 TRP A 40 0.384 -8.816 -14.178 1.00 0.00 N ATOM 632 CE2 TRP A 40 0.693 -10.159 -14.114 1.00 0.00 C ATOM 633 CE3 TRP A 40 0.111 -11.985 -12.640 1.00 0.00 C ATOM 634 CZ2 TRP A 40 1.480 -11.010 -14.891 1.00 0.00 C ATOM 635 CZ3 TRP A 40 0.902 -12.847 -13.419 1.00 0.00 C ATOM 636 CH2 TRP A 40 1.585 -12.359 -14.543 1.00 0.00 C ATOM 0 H TRP A 40 -2.232 -9.107 -8.784 1.00 0.00 H new ATOM 0 HA TRP A 40 -0.689 -11.256 -10.233 1.00 0.00 H new ATOM 0 HB2 TRP A 40 -2.538 -10.024 -11.397 1.00 0.00 H new ATOM 0 HB3 TRP A 40 -1.854 -8.488 -10.902 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -0.839 -7.436 -12.988 1.00 0.00 H new ATOM 0 HE1 TRP A 40 0.735 -8.182 -14.896 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -0.412 -12.370 -11.777 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 2.004 -10.629 -15.755 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 0.984 -13.890 -13.151 1.00 0.00 H new ATOM 0 HH2 TRP A 40 2.191 -13.025 -15.139 1.00 0.00 H new ATOM 647 N THR A 41 0.535 -8.249 -9.863 1.00 0.00 N ATOM 648 CA THR A 41 1.822 -7.537 -9.624 1.00 0.00 C ATOM 649 C THR A 41 1.574 -6.032 -9.531 1.00 0.00 C ATOM 650 O THR A 41 2.408 -5.231 -9.900 1.00 0.00 O ATOM 651 CB THR A 41 2.689 -7.862 -10.842 1.00 0.00 C ATOM 652 OG1 THR A 41 4.028 -7.458 -10.587 1.00 0.00 O ATOM 653 CG2 THR A 41 2.154 -7.117 -12.064 1.00 0.00 C ATOM 0 H THR A 41 -0.255 -7.648 -10.099 1.00 0.00 H new ATOM 0 HA THR A 41 2.299 -7.843 -8.693 1.00 0.00 H new ATOM 0 HB THR A 41 2.662 -8.935 -11.033 1.00 0.00 H new ATOM 0 HG1 THR A 41 4.034 -6.538 -10.251 1.00 0.00 H new ATOM 0 HG21 THR A 41 2.772 -7.349 -12.931 1.00 0.00 H new ATOM 0 HG22 THR A 41 1.127 -7.426 -12.258 1.00 0.00 H new ATOM 0 HG23 THR A 41 2.181 -6.044 -11.876 1.00 0.00 H new ATOM 661 N LEU A 42 0.429 -5.645 -9.041 1.00 0.00 N ATOM 662 CA LEU A 42 0.126 -4.192 -8.927 1.00 0.00 C ATOM 663 C LEU A 42 0.187 -3.752 -7.461 1.00 0.00 C ATOM 664 O LEU A 42 -0.269 -2.684 -7.107 1.00 0.00 O ATOM 665 CB LEU A 42 -1.293 -4.042 -9.474 1.00 0.00 C ATOM 666 CG LEU A 42 -1.242 -3.879 -10.994 1.00 0.00 C ATOM 667 CD1 LEU A 42 -0.570 -5.103 -11.619 1.00 0.00 C ATOM 668 CD2 LEU A 42 -2.667 -3.748 -11.538 1.00 0.00 C ATOM 0 H LEU A 42 -0.308 -6.271 -8.715 1.00 0.00 H new ATOM 0 HA LEU A 42 0.841 -3.576 -9.472 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -1.889 -4.916 -9.212 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -1.779 -3.177 -9.021 1.00 0.00 H new ATOM 0 HG LEU A 42 -0.671 -2.985 -11.244 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -0.535 -4.985 -12.702 1.00 0.00 H new ATOM 0 HD12 LEU A 42 0.444 -5.199 -11.231 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -1.140 -5.998 -11.370 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -2.634 -3.632 -12.621 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -3.236 -4.643 -11.286 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -3.147 -2.876 -11.094 1.00 0.00 H new ATOM 680 N SER A 43 0.747 -4.565 -6.606 1.00 0.00 N ATOM 681 CA SER A 43 0.832 -4.183 -5.169 1.00 0.00 C ATOM 682 C SER A 43 -0.522 -3.670 -4.677 1.00 0.00 C ATOM 683 O SER A 43 -1.526 -3.783 -5.355 1.00 0.00 O ATOM 684 CB SER A 43 1.873 -3.065 -5.121 1.00 0.00 C ATOM 685 OG SER A 43 1.754 -2.365 -3.890 1.00 0.00 O ATOM 0 H SER A 43 1.148 -5.473 -6.840 1.00 0.00 H new ATOM 0 HA SER A 43 1.104 -5.026 -4.533 1.00 0.00 H new ATOM 0 HB2 SER A 43 2.875 -3.481 -5.220 1.00 0.00 H new ATOM 0 HB3 SER A 43 1.728 -2.381 -5.957 1.00 0.00 H new ATOM 0 HG SER A 43 2.264 -2.834 -3.197 1.00 0.00 H new ATOM 691 N CYS A 44 -0.556 -3.095 -3.507 1.00 0.00 N ATOM 692 CA CYS A 44 -1.842 -2.555 -2.977 1.00 0.00 C ATOM 693 C CYS A 44 -2.084 -1.177 -3.599 1.00 0.00 C ATOM 694 O CYS A 44 -1.546 -0.187 -3.157 1.00 0.00 O ATOM 695 CB CYS A 44 -1.636 -2.457 -1.461 1.00 0.00 C ATOM 696 SG CYS A 44 -2.845 -1.319 -0.733 1.00 0.00 S ATOM 0 H CYS A 44 0.250 -2.975 -2.894 1.00 0.00 H new ATOM 0 HA CYS A 44 -2.707 -3.176 -3.212 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -1.737 -3.444 -1.009 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -0.625 -2.110 -1.246 1.00 0.00 H new ATOM 701 N TYR A 45 -2.866 -1.111 -4.640 1.00 0.00 N ATOM 702 CA TYR A 45 -3.108 0.203 -5.305 1.00 0.00 C ATOM 703 C TYR A 45 -4.148 1.027 -4.543 1.00 0.00 C ATOM 704 O TYR A 45 -5.218 0.555 -4.220 1.00 0.00 O ATOM 705 CB TYR A 45 -3.627 -0.156 -6.699 1.00 0.00 C ATOM 706 CG TYR A 45 -3.692 1.082 -7.568 1.00 0.00 C ATOM 707 CD1 TYR A 45 -2.783 2.133 -7.380 1.00 0.00 C ATOM 708 CD2 TYR A 45 -4.664 1.173 -8.573 1.00 0.00 C ATOM 709 CE1 TYR A 45 -2.848 3.269 -8.193 1.00 0.00 C ATOM 710 CE2 TYR A 45 -4.729 2.311 -9.385 1.00 0.00 C ATOM 711 CZ TYR A 45 -3.820 3.359 -9.196 1.00 0.00 C ATOM 712 OH TYR A 45 -3.885 4.481 -9.997 1.00 0.00 O ATOM 0 H TYR A 45 -3.347 -1.906 -5.059 1.00 0.00 H new ATOM 0 HA TYR A 45 -2.204 0.811 -5.339 1.00 0.00 H new ATOM 0 HB2 TYR A 45 -2.973 -0.898 -7.158 1.00 0.00 H new ATOM 0 HB3 TYR A 45 -4.616 -0.607 -6.622 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -2.032 2.065 -6.607 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -5.364 0.364 -8.721 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -2.147 4.078 -8.047 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -5.480 2.381 -10.158 1.00 0.00 H new ATOM 0 HH TYR A 45 -4.536 5.112 -9.624 1.00 0.00 H new ATOM 722 N CYS A 46 -3.842 2.265 -4.270 1.00 0.00 N ATOM 723 CA CYS A 46 -4.810 3.139 -3.548 1.00 0.00 C ATOM 724 C CYS A 46 -4.689 4.572 -4.072 1.00 0.00 C ATOM 725 O CYS A 46 -3.620 5.018 -4.435 1.00 0.00 O ATOM 726 CB CYS A 46 -4.408 3.073 -2.074 1.00 0.00 C ATOM 727 SG CYS A 46 -4.510 1.360 -1.499 1.00 0.00 S ATOM 0 H CYS A 46 -2.959 2.711 -4.517 1.00 0.00 H new ATOM 0 HA CYS A 46 -5.842 2.820 -3.691 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -3.394 3.452 -1.945 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -5.064 3.708 -1.478 1.00 0.00 H new ATOM 732 N GLN A 47 -5.772 5.295 -4.123 1.00 0.00 N ATOM 733 CA GLN A 47 -5.698 6.695 -4.636 1.00 0.00 C ATOM 734 C GLN A 47 -6.331 7.661 -3.632 1.00 0.00 C ATOM 735 O GLN A 47 -7.330 7.358 -3.010 1.00 0.00 O ATOM 736 CB GLN A 47 -6.496 6.698 -5.947 1.00 0.00 C ATOM 737 CG GLN A 47 -6.300 5.372 -6.689 1.00 0.00 C ATOM 738 CD GLN A 47 -6.829 5.504 -8.117 1.00 0.00 C ATOM 739 OE1 GLN A 47 -6.197 5.059 -9.055 1.00 0.00 O ATOM 740 NE2 GLN A 47 -7.971 6.102 -8.327 1.00 0.00 N ATOM 0 H GLN A 47 -6.699 4.983 -3.835 1.00 0.00 H new ATOM 0 HA GLN A 47 -4.667 7.014 -4.789 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -7.554 6.852 -5.737 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -6.172 7.527 -6.577 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -5.243 5.104 -6.705 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -6.824 4.571 -6.168 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -8.503 6.476 -7.541 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -8.331 6.195 -9.277 1.00 0.00 H new ATOM 749 N GLY A 48 -5.764 8.826 -3.476 1.00 0.00 N ATOM 750 CA GLY A 48 -6.340 9.813 -2.522 1.00 0.00 C ATOM 751 C GLY A 48 -5.525 9.824 -1.227 1.00 0.00 C ATOM 752 O GLY A 48 -6.044 10.087 -0.163 1.00 0.00 O ATOM 0 H GLY A 48 -4.926 9.136 -3.969 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -6.341 10.807 -2.970 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -7.378 9.560 -2.306 1.00 0.00 H new ATOM 756 N LEU A 49 -4.252 9.557 -1.308 1.00 0.00 N ATOM 757 CA LEU A 49 -3.415 9.569 -0.067 1.00 0.00 C ATOM 758 C LEU A 49 -2.488 10.793 -0.081 1.00 0.00 C ATOM 759 O LEU A 49 -2.408 11.490 -1.069 1.00 0.00 O ATOM 760 CB LEU A 49 -2.594 8.263 -0.066 1.00 0.00 C ATOM 761 CG LEU A 49 -2.377 7.738 -1.489 1.00 0.00 C ATOM 762 CD1 LEU A 49 -1.160 6.811 -1.508 1.00 0.00 C ATOM 763 CD2 LEU A 49 -3.613 6.958 -1.940 1.00 0.00 C ATOM 0 H LEU A 49 -3.754 9.332 -2.170 1.00 0.00 H new ATOM 0 HA LEU A 49 -4.032 9.631 0.829 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -1.629 8.438 0.410 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -3.109 7.508 0.527 1.00 0.00 H new ATOM 0 HG LEU A 49 -2.210 8.578 -2.164 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -1.004 6.436 -2.520 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -0.277 7.363 -1.185 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -1.331 5.972 -0.833 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -3.458 6.585 -2.952 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -3.780 6.118 -1.265 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -4.483 7.614 -1.924 1.00 0.00 H new ATOM 775 N PRO A 50 -1.821 11.019 1.020 1.00 0.00 N ATOM 776 CA PRO A 50 -0.893 12.178 1.121 1.00 0.00 C ATOM 777 C PRO A 50 0.336 11.967 0.234 1.00 0.00 C ATOM 778 O PRO A 50 0.666 10.857 -0.133 1.00 0.00 O ATOM 779 CB PRO A 50 -0.503 12.194 2.597 1.00 0.00 C ATOM 780 CG PRO A 50 -0.706 10.789 3.059 1.00 0.00 C ATOM 781 CD PRO A 50 -1.861 10.242 2.263 1.00 0.00 C ATOM 0 HA PRO A 50 -1.343 13.115 0.791 1.00 0.00 H new ATOM 0 HB2 PRO A 50 0.532 12.509 2.729 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -1.122 12.890 3.163 1.00 0.00 H new ATOM 0 HG2 PRO A 50 0.193 10.194 2.898 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -0.922 10.759 4.127 1.00 0.00 H new ATOM 0 HD2 PRO A 50 -1.747 9.175 2.073 1.00 0.00 H new ATOM 0 HD3 PRO A 50 -2.807 10.373 2.788 1.00 0.00 H new ATOM 789 N ASP A 51 1.019 13.025 -0.107 1.00 0.00 N ATOM 790 CA ASP A 51 2.229 12.884 -0.965 1.00 0.00 C ATOM 791 C ASP A 51 3.270 12.018 -0.255 1.00 0.00 C ATOM 792 O ASP A 51 4.117 11.409 -0.879 1.00 0.00 O ATOM 793 CB ASP A 51 2.751 14.309 -1.153 1.00 0.00 C ATOM 794 CG ASP A 51 4.036 14.278 -1.984 1.00 0.00 C ATOM 795 OD1 ASP A 51 5.071 13.953 -1.427 1.00 0.00 O ATOM 796 OD2 ASP A 51 3.961 14.579 -3.164 1.00 0.00 O ATOM 0 H ASP A 51 0.792 13.980 0.171 1.00 0.00 H new ATOM 0 HA ASP A 51 2.010 12.405 -1.919 1.00 0.00 H new ATOM 0 HB2 ASP A 51 1.998 14.920 -1.651 1.00 0.00 H new ATOM 0 HB3 ASP A 51 2.944 14.768 -0.183 1.00 0.00 H new ATOM 801 N ASN A 52 3.210 11.955 1.046 1.00 0.00 N ATOM 802 CA ASN A 52 4.192 11.121 1.794 1.00 0.00 C ATOM 803 C ASN A 52 3.670 9.689 1.917 1.00 0.00 C ATOM 804 O ASN A 52 4.218 8.875 2.634 1.00 0.00 O ATOM 805 CB ASN A 52 4.299 11.772 3.173 1.00 0.00 C ATOM 806 CG ASN A 52 5.665 11.452 3.782 1.00 0.00 C ATOM 807 OD1 ASN A 52 6.216 12.247 4.518 1.00 0.00 O ATOM 808 ND2 ASN A 52 6.239 10.314 3.503 1.00 0.00 N ATOM 0 H ASN A 52 2.525 12.444 1.623 1.00 0.00 H new ATOM 0 HA ASN A 52 5.159 11.070 1.295 1.00 0.00 H new ATOM 0 HB2 ASN A 52 4.170 12.851 3.089 1.00 0.00 H new ATOM 0 HB3 ASN A 52 3.504 11.406 3.823 1.00 0.00 H new ATOM 0 HD21 ASN A 52 7.151 10.091 3.903 1.00 0.00 H new ATOM 0 HD22 ASN A 52 5.776 9.647 2.885 1.00 0.00 H new ATOM 815 N ALA A 53 2.612 9.377 1.220 1.00 0.00 N ATOM 816 CA ALA A 53 2.051 7.999 1.294 1.00 0.00 C ATOM 817 C ALA A 53 3.101 6.976 0.856 1.00 0.00 C ATOM 818 O ALA A 53 3.669 7.075 -0.212 1.00 0.00 O ATOM 819 CB ALA A 53 0.868 8.003 0.326 1.00 0.00 C ATOM 0 H ALA A 53 2.112 10.017 0.603 1.00 0.00 H new ATOM 0 HA ALA A 53 1.749 7.729 2.306 1.00 0.00 H new ATOM 0 HB1 ALA A 53 0.398 7.020 0.322 1.00 0.00 H new ATOM 0 HB2 ALA A 53 0.141 8.751 0.643 1.00 0.00 H new ATOM 0 HB3 ALA A 53 1.220 8.241 -0.678 1.00 0.00 H new ATOM 825 N ARG A 54 3.365 5.995 1.677 1.00 0.00 N ATOM 826 CA ARG A 54 4.380 4.965 1.309 1.00 0.00 C ATOM 827 C ARG A 54 4.049 4.355 -0.056 1.00 0.00 C ATOM 828 O ARG A 54 2.902 4.269 -0.443 1.00 0.00 O ATOM 829 CB ARG A 54 4.277 3.905 2.405 1.00 0.00 C ATOM 830 CG ARG A 54 5.532 3.031 2.387 1.00 0.00 C ATOM 831 CD ARG A 54 5.361 1.874 3.372 1.00 0.00 C ATOM 832 NE ARG A 54 5.862 2.402 4.672 1.00 0.00 N ATOM 833 CZ ARG A 54 7.089 2.832 4.772 1.00 0.00 C ATOM 834 NH1 ARG A 54 8.053 1.995 5.042 1.00 0.00 N ATOM 835 NH2 ARG A 54 7.352 4.099 4.605 1.00 0.00 N ATOM 0 H ARG A 54 2.922 5.862 2.586 1.00 0.00 H new ATOM 0 HA ARG A 54 5.384 5.383 1.234 1.00 0.00 H new ATOM 0 HB2 ARG A 54 4.167 4.382 3.379 1.00 0.00 H new ATOM 0 HB3 ARG A 54 3.390 3.290 2.249 1.00 0.00 H new ATOM 0 HG2 ARG A 54 5.705 2.645 1.382 1.00 0.00 H new ATOM 0 HG3 ARG A 54 6.406 3.625 2.655 1.00 0.00 H new ATOM 0 HD2 ARG A 54 4.317 1.568 3.445 1.00 0.00 H new ATOM 0 HD3 ARG A 54 5.928 0.999 3.056 1.00 0.00 H new ATOM 0 HE ARG A 54 5.245 2.427 5.484 1.00 0.00 H new ATOM 0 HH11 ARG A 54 7.847 1.005 5.175 1.00 0.00 H new ATOM 0 HH12 ARG A 54 9.013 2.331 5.120 1.00 0.00 H new ATOM 0 HH21 ARG A 54 6.598 4.753 4.396 1.00 0.00 H new ATOM 0 HH22 ARG A 54 8.312 4.435 4.683 1.00 0.00 H new ATOM 849 N ILE A 55 5.049 3.930 -0.785 1.00 0.00 N ATOM 850 CA ILE A 55 4.799 3.320 -2.127 1.00 0.00 C ATOM 851 C ILE A 55 5.837 2.231 -2.409 1.00 0.00 C ATOM 852 O ILE A 55 6.765 2.034 -1.650 1.00 0.00 O ATOM 853 CB ILE A 55 4.968 4.453 -3.141 1.00 0.00 C ATOM 854 CG1 ILE A 55 4.363 5.754 -2.604 1.00 0.00 C ATOM 855 CG2 ILE A 55 4.264 4.074 -4.446 1.00 0.00 C ATOM 856 CD1 ILE A 55 2.838 5.640 -2.587 1.00 0.00 C ATOM 0 H ILE A 55 6.030 3.979 -0.509 1.00 0.00 H new ATOM 0 HA ILE A 55 3.809 2.867 -2.179 1.00 0.00 H new ATOM 0 HB ILE A 55 6.033 4.606 -3.318 1.00 0.00 H new ATOM 0 HG12 ILE A 55 4.734 5.952 -1.599 1.00 0.00 H new ATOM 0 HG13 ILE A 55 4.668 6.594 -3.228 1.00 0.00 H new ATOM 0 HG21 ILE A 55 4.383 4.880 -5.171 1.00 0.00 H new ATOM 0 HG22 ILE A 55 4.704 3.160 -4.844 1.00 0.00 H new ATOM 0 HG23 ILE A 55 3.203 3.912 -4.254 1.00 0.00 H new ATOM 0 HD11 ILE A 55 2.408 6.566 -2.205 1.00 0.00 H new ATOM 0 HD12 ILE A 55 2.475 5.462 -3.599 1.00 0.00 H new ATOM 0 HD13 ILE A 55 2.542 4.810 -1.945 1.00 0.00 H new ATOM 868 N LYS A 56 5.694 1.532 -3.504 1.00 0.00 N ATOM 869 CA LYS A 56 6.683 0.466 -3.842 1.00 0.00 C ATOM 870 C LYS A 56 8.110 0.989 -3.653 1.00 0.00 C ATOM 871 O LYS A 56 8.680 1.603 -4.534 1.00 0.00 O ATOM 872 CB LYS A 56 6.425 0.136 -5.315 1.00 0.00 C ATOM 873 CG LYS A 56 5.912 -1.301 -5.434 1.00 0.00 C ATOM 874 CD LYS A 56 6.732 -2.055 -6.484 1.00 0.00 C ATOM 875 CE LYS A 56 8.203 -2.080 -6.064 1.00 0.00 C ATOM 876 NZ LYS A 56 8.807 -3.194 -6.848 1.00 0.00 N ATOM 0 H LYS A 56 4.937 1.652 -4.177 1.00 0.00 H new ATOM 0 HA LYS A 56 6.578 -0.411 -3.203 1.00 0.00 H new ATOM 0 HB2 LYS A 56 5.695 0.830 -5.732 1.00 0.00 H new ATOM 0 HB3 LYS A 56 7.342 0.255 -5.891 1.00 0.00 H new ATOM 0 HG2 LYS A 56 5.986 -1.805 -4.470 1.00 0.00 H new ATOM 0 HG3 LYS A 56 4.858 -1.300 -5.713 1.00 0.00 H new ATOM 0 HD2 LYS A 56 6.357 -3.073 -6.592 1.00 0.00 H new ATOM 0 HD3 LYS A 56 6.629 -1.573 -7.456 1.00 0.00 H new ATOM 0 HE2 LYS A 56 8.693 -1.131 -6.284 1.00 0.00 H new ATOM 0 HE3 LYS A 56 8.305 -2.251 -4.992 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 9.817 -3.275 -6.615 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 8.325 -4.085 -6.613 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 8.701 -3.001 -7.864 1.00 0.00 H new ATOM 890 N ARG A 57 8.692 0.752 -2.509 1.00 0.00 N ATOM 891 CA ARG A 57 10.080 1.237 -2.263 1.00 0.00 C ATOM 892 C ARG A 57 11.030 0.053 -2.059 1.00 0.00 C ATOM 893 O ARG A 57 12.236 0.199 -2.090 1.00 0.00 O ATOM 894 CB ARG A 57 9.990 2.071 -0.987 1.00 0.00 C ATOM 895 CG ARG A 57 11.398 2.451 -0.534 1.00 0.00 C ATOM 896 CD ARG A 57 12.015 3.419 -1.545 1.00 0.00 C ATOM 897 NE ARG A 57 12.048 4.735 -0.849 1.00 0.00 N ATOM 898 CZ ARG A 57 11.263 5.699 -1.241 1.00 0.00 C ATOM 899 NH1 ARG A 57 11.641 6.499 -2.200 1.00 0.00 N ATOM 900 NH2 ARG A 57 10.099 5.863 -0.677 1.00 0.00 N ATOM 0 H ARG A 57 8.266 0.243 -1.734 1.00 0.00 H new ATOM 0 HA ARG A 57 10.466 1.814 -3.103 1.00 0.00 H new ATOM 0 HB2 ARG A 57 9.398 2.969 -1.166 1.00 0.00 H new ATOM 0 HB3 ARG A 57 9.483 1.506 -0.204 1.00 0.00 H new ATOM 0 HG2 ARG A 57 11.362 2.913 0.453 1.00 0.00 H new ATOM 0 HG3 ARG A 57 12.017 1.558 -0.445 1.00 0.00 H new ATOM 0 HD2 ARG A 57 13.016 3.101 -1.835 1.00 0.00 H new ATOM 0 HD3 ARG A 57 11.420 3.470 -2.457 1.00 0.00 H new ATOM 0 HE ARG A 57 12.685 4.882 -0.066 1.00 0.00 H new ATOM 0 HH11 ARG A 57 12.551 6.370 -2.643 1.00 0.00 H new ATOM 0 HH12 ARG A 57 11.027 7.253 -2.507 1.00 0.00 H new ATOM 0 HH21 ARG A 57 9.802 5.237 0.071 1.00 0.00 H new ATOM 0 HH22 ARG A 57 9.485 6.618 -0.984 1.00 0.00 H new ATOM 914 N SER A 58 10.496 -1.119 -1.847 1.00 0.00 N ATOM 915 CA SER A 58 11.369 -2.309 -1.637 1.00 0.00 C ATOM 916 C SER A 58 12.434 -2.003 -0.579 1.00 0.00 C ATOM 917 O SER A 58 12.404 -0.975 0.066 1.00 0.00 O ATOM 918 CB SER A 58 12.020 -2.570 -2.995 1.00 0.00 C ATOM 919 OG SER A 58 12.419 -3.933 -3.068 1.00 0.00 O ATOM 0 H SER A 58 9.494 -1.304 -1.810 1.00 0.00 H new ATOM 0 HA SER A 58 10.809 -3.174 -1.283 1.00 0.00 H new ATOM 0 HB2 SER A 58 11.319 -2.340 -3.798 1.00 0.00 H new ATOM 0 HB3 SER A 58 12.883 -1.918 -3.129 1.00 0.00 H new ATOM 0 HG SER A 58 12.836 -4.106 -3.938 1.00 0.00 H new ATOM 925 N GLY A 59 13.373 -2.890 -0.395 1.00 0.00 N ATOM 926 CA GLY A 59 14.436 -2.649 0.621 1.00 0.00 C ATOM 927 C GLY A 59 14.621 -3.907 1.473 1.00 0.00 C ATOM 928 O GLY A 59 14.778 -4.997 0.959 1.00 0.00 O ATOM 0 H GLY A 59 13.450 -3.771 -0.904 1.00 0.00 H new ATOM 0 HA2 GLY A 59 15.373 -2.389 0.128 1.00 0.00 H new ATOM 0 HA3 GLY A 59 14.164 -1.804 1.254 1.00 0.00 H new ATOM 932 N ARG A 60 14.602 -3.765 2.769 1.00 0.00 N ATOM 933 CA ARG A 60 14.775 -4.953 3.651 1.00 0.00 C ATOM 934 C ARG A 60 13.620 -5.043 4.652 1.00 0.00 C ATOM 935 O ARG A 60 13.191 -4.052 5.211 1.00 0.00 O ATOM 936 CB ARG A 60 16.099 -4.713 4.378 1.00 0.00 C ATOM 937 CG ARG A 60 16.117 -3.296 4.953 1.00 0.00 C ATOM 938 CD ARG A 60 16.846 -2.359 3.986 1.00 0.00 C ATOM 939 NE ARG A 60 18.185 -2.137 4.597 1.00 0.00 N ATOM 940 CZ ARG A 60 19.154 -1.633 3.882 1.00 0.00 C ATOM 941 NH1 ARG A 60 19.207 -0.347 3.666 1.00 0.00 N ATOM 942 NH2 ARG A 60 20.071 -2.415 3.384 1.00 0.00 N ATOM 0 H ARG A 60 14.474 -2.878 3.256 1.00 0.00 H new ATOM 0 HA ARG A 60 14.780 -5.888 3.090 1.00 0.00 H new ATOM 0 HB2 ARG A 60 16.224 -5.443 5.178 1.00 0.00 H new ATOM 0 HB3 ARG A 60 16.933 -4.848 3.690 1.00 0.00 H new ATOM 0 HG2 ARG A 60 15.098 -2.946 5.116 1.00 0.00 H new ATOM 0 HG3 ARG A 60 16.614 -3.293 5.923 1.00 0.00 H new ATOM 0 HD2 ARG A 60 16.934 -2.805 2.995 1.00 0.00 H new ATOM 0 HD3 ARG A 60 16.307 -1.419 3.866 1.00 0.00 H new ATOM 0 HE ARG A 60 18.346 -2.379 5.575 1.00 0.00 H new ATOM 0 HH11 ARG A 60 18.491 0.266 4.056 1.00 0.00 H new ATOM 0 HH12 ARG A 60 19.965 0.045 3.107 1.00 0.00 H new ATOM 0 HH21 ARG A 60 20.031 -3.420 3.553 1.00 0.00 H new ATOM 0 HH22 ARG A 60 20.828 -2.022 2.825 1.00 0.00 H new ATOM 956 N CYS A 61 13.116 -6.223 4.886 1.00 0.00 N ATOM 957 CA CYS A 61 11.990 -6.377 5.852 1.00 0.00 C ATOM 958 C CYS A 61 12.251 -5.537 7.106 1.00 0.00 C ATOM 959 O CYS A 61 13.168 -5.799 7.859 1.00 0.00 O ATOM 960 CB CYS A 61 11.972 -7.867 6.198 1.00 0.00 C ATOM 961 SG CYS A 61 10.775 -8.167 7.522 1.00 0.00 S ATOM 0 H CYS A 61 13.435 -7.088 4.450 1.00 0.00 H new ATOM 0 HA CYS A 61 11.039 -6.041 5.438 1.00 0.00 H new ATOM 0 HB2 CYS A 61 11.709 -8.452 5.317 1.00 0.00 H new ATOM 0 HB3 CYS A 61 12.965 -8.190 6.511 1.00 0.00 H new ATOM 966 N ARG A 62 11.455 -4.529 7.336 1.00 0.00 N ATOM 967 CA ARG A 62 11.660 -3.674 8.541 1.00 0.00 C ATOM 968 C ARG A 62 10.928 -4.269 9.747 1.00 0.00 C ATOM 969 O ARG A 62 10.414 -3.555 10.586 1.00 0.00 O ATOM 970 CB ARG A 62 11.063 -2.318 8.168 1.00 0.00 C ATOM 971 CG ARG A 62 12.102 -1.221 8.403 1.00 0.00 C ATOM 972 CD ARG A 62 11.615 -0.292 9.517 1.00 0.00 C ATOM 973 NE ARG A 62 10.908 0.814 8.815 1.00 0.00 N ATOM 974 CZ ARG A 62 9.736 0.603 8.278 1.00 0.00 C ATOM 975 NH1 ARG A 62 9.647 0.033 7.107 1.00 0.00 N ATOM 976 NH2 ARG A 62 8.653 0.961 8.911 1.00 0.00 N ATOM 0 H ARG A 62 10.671 -4.260 6.742 1.00 0.00 H new ATOM 0 HA ARG A 62 12.712 -3.596 8.817 1.00 0.00 H new ATOM 0 HB2 ARG A 62 10.752 -2.321 7.123 1.00 0.00 H new ATOM 0 HB3 ARG A 62 10.172 -2.124 8.766 1.00 0.00 H new ATOM 0 HG2 ARG A 62 13.060 -1.664 8.676 1.00 0.00 H new ATOM 0 HG3 ARG A 62 12.263 -0.654 7.486 1.00 0.00 H new ATOM 0 HD2 ARG A 62 10.948 -0.814 10.203 1.00 0.00 H new ATOM 0 HD3 ARG A 62 12.449 0.086 10.109 1.00 0.00 H new ATOM 0 HE ARG A 62 11.339 1.737 8.753 1.00 0.00 H new ATOM 0 HH11 ARG A 62 10.493 -0.248 6.611 1.00 0.00 H new ATOM 0 HH12 ARG A 62 8.732 -0.132 6.688 1.00 0.00 H new ATOM 0 HH21 ARG A 62 8.721 1.406 9.826 1.00 0.00 H new ATOM 0 HH22 ARG A 62 7.738 0.796 8.491 1.00 0.00 H new ATOM 990 N ALA A 63 10.876 -5.568 9.840 1.00 0.00 N ATOM 991 CA ALA A 63 10.177 -6.207 10.993 1.00 0.00 C ATOM 992 C ALA A 63 10.553 -7.688 11.081 1.00 0.00 C ATOM 993 CB ALA A 63 8.688 -6.050 10.690 1.00 0.00 C ATOM 0 H ALA A 63 11.287 -6.216 9.168 1.00 0.00 H new ATOM 0 HA ALA A 63 10.449 -5.752 11.945 1.00 0.00 H new ATOM 0 HB1 ALA A 63 8.104 -6.497 11.495 1.00 0.00 H new ATOM 0 HB2 ALA A 63 8.443 -4.991 10.608 1.00 0.00 H new ATOM 0 HB3 ALA A 63 8.453 -6.550 9.750 1.00 0.00 H new