USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 355 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 12 THR OG1 : rot 69:sc= 1.27 USER MOD Set 1.2: A 26 GLN : amide:sc= -3.66! C(o=-2.4!,f=-5.5!) USER MOD Single : A 4 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0569) USER MOD Single : A 10 SER OG : rot -60:sc= 1.44 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 19 SER OG : rot 180:sc= -0.0934 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot -32:sc= 1.22 USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 HIS : no HE2:sc= 0.887 K(o=0.89,f=-3.5!) USER MOD Single : A 41 TYR OH : rot 54:sc= 0.782 USER MOD Single : A 42 GLN :FLIP amide:sc= -0.0018 F(o=-1.1,f=-0.0018) USER MOD Single : A 45 SER OG : rot 180:sc=-0.000564 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 38 N LYS A 4 11.541 -8.593 -5.547 1.00 0.00 N ATOM 39 CA LYS A 4 10.240 -9.085 -5.228 1.00 0.00 C ATOM 40 C LYS A 4 9.739 -8.314 -4.038 1.00 0.00 C ATOM 41 O LYS A 4 10.446 -8.178 -3.035 1.00 0.00 O ATOM 42 CB LYS A 4 10.280 -10.579 -4.915 1.00 0.00 C ATOM 43 CG LYS A 4 10.828 -11.442 -6.044 1.00 0.00 C ATOM 44 CD LYS A 4 10.027 -11.256 -7.317 1.00 0.00 C ATOM 45 CE LYS A 4 10.520 -12.156 -8.440 1.00 0.00 C ATOM 46 NZ LYS A 4 11.916 -11.869 -8.834 1.00 0.00 N ATOM 0 HA LYS A 4 9.573 -8.952 -6.080 1.00 0.00 H new ATOM 0 HB2 LYS A 4 10.890 -10.736 -4.025 1.00 0.00 H new ATOM 0 HB3 LYS A 4 9.272 -10.915 -4.674 1.00 0.00 H new ATOM 0 HG2 LYS A 4 11.871 -11.185 -6.227 1.00 0.00 H new ATOM 0 HG3 LYS A 4 10.805 -12.491 -5.747 1.00 0.00 H new ATOM 0 HD2 LYS A 4 8.976 -11.468 -7.118 1.00 0.00 H new ATOM 0 HD3 LYS A 4 10.088 -10.215 -7.634 1.00 0.00 H new ATOM 0 HE2 LYS A 4 10.443 -13.197 -8.126 1.00 0.00 H new ATOM 0 HE3 LYS A 4 9.871 -12.036 -9.307 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 12.160 -12.426 -9.677 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 12.015 -10.856 -9.048 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 12.556 -12.122 -8.054 1.00 0.00 H new ATOM 60 N LEU A 5 8.573 -7.771 -4.150 1.00 0.00 N ATOM 61 CA LEU A 5 8.029 -6.982 -3.085 1.00 0.00 C ATOM 62 C LEU A 5 6.845 -7.696 -2.490 1.00 0.00 C ATOM 63 O LEU A 5 6.275 -8.606 -3.115 1.00 0.00 O ATOM 64 CB LEU A 5 7.625 -5.588 -3.587 1.00 0.00 C ATOM 65 CG LEU A 5 8.720 -4.813 -4.338 1.00 0.00 C ATOM 66 CD1 LEU A 5 8.176 -3.525 -4.906 1.00 0.00 C ATOM 67 CD2 LEU A 5 9.890 -4.523 -3.423 1.00 0.00 C ATOM 0 H LEU A 5 7.973 -7.857 -4.970 1.00 0.00 H new ATOM 0 HA LEU A 5 8.791 -6.849 -2.317 1.00 0.00 H new ATOM 0 HB2 LEU A 5 6.762 -5.694 -4.245 1.00 0.00 H new ATOM 0 HB3 LEU A 5 7.303 -4.992 -2.733 1.00 0.00 H new ATOM 0 HG LEU A 5 9.065 -5.436 -5.163 1.00 0.00 H new ATOM 0 HD11 LEU A 5 8.970 -2.995 -5.432 1.00 0.00 H new ATOM 0 HD12 LEU A 5 7.366 -3.747 -5.600 1.00 0.00 H new ATOM 0 HD13 LEU A 5 7.799 -2.901 -4.096 1.00 0.00 H new ATOM 0 HD21 LEU A 5 10.654 -3.974 -3.973 1.00 0.00 H new ATOM 0 HD22 LEU A 5 9.551 -3.925 -2.577 1.00 0.00 H new ATOM 0 HD23 LEU A 5 10.308 -5.461 -3.059 1.00 0.00 H new ATOM 79 N CYS A 6 6.496 -7.332 -1.307 1.00 0.00 N ATOM 80 CA CYS A 6 5.369 -7.920 -0.638 1.00 0.00 C ATOM 81 C CYS A 6 4.437 -6.805 -0.198 1.00 0.00 C ATOM 82 O CYS A 6 4.903 -5.719 0.178 1.00 0.00 O ATOM 83 CB CYS A 6 5.838 -8.747 0.561 1.00 0.00 C ATOM 84 SG CYS A 6 7.138 -9.966 0.165 1.00 0.00 S ATOM 0 H CYS A 6 6.980 -6.616 -0.766 1.00 0.00 H new ATOM 0 HA CYS A 6 4.838 -8.591 -1.314 1.00 0.00 H new ATOM 0 HB2 CYS A 6 6.211 -8.071 1.331 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.981 -9.271 0.985 1.00 0.00 H new ATOM 89 N ASP A 7 3.149 -7.050 -0.275 1.00 0.00 N ATOM 90 CA ASP A 7 2.137 -6.050 0.055 1.00 0.00 C ATOM 91 C ASP A 7 1.875 -6.017 1.547 1.00 0.00 C ATOM 92 O ASP A 7 1.524 -7.033 2.155 1.00 0.00 O ATOM 93 CB ASP A 7 0.807 -6.318 -0.678 1.00 0.00 C ATOM 94 CG ASP A 7 0.874 -6.186 -2.183 1.00 0.00 C ATOM 95 OD1 ASP A 7 1.207 -7.185 -2.864 1.00 0.00 O ATOM 96 OD2 ASP A 7 0.549 -5.106 -2.728 1.00 0.00 O ATOM 0 H ASP A 7 2.764 -7.948 -0.568 1.00 0.00 H new ATOM 0 HA ASP A 7 2.531 -5.087 -0.271 1.00 0.00 H new ATOM 0 HB2 ASP A 7 0.468 -7.324 -0.430 1.00 0.00 H new ATOM 0 HB3 ASP A 7 0.054 -5.626 -0.300 1.00 0.00 H new ATOM 101 N VAL A 8 2.065 -4.875 2.127 1.00 0.00 N ATOM 102 CA VAL A 8 1.799 -4.649 3.530 1.00 0.00 C ATOM 103 C VAL A 8 0.594 -3.723 3.642 1.00 0.00 C ATOM 104 O VAL A 8 0.681 -2.562 3.259 1.00 0.00 O ATOM 105 CB VAL A 8 3.010 -3.973 4.238 1.00 0.00 C ATOM 106 CG1 VAL A 8 2.738 -3.752 5.720 1.00 0.00 C ATOM 107 CG2 VAL A 8 4.275 -4.780 4.046 1.00 0.00 C ATOM 0 H VAL A 8 2.416 -4.052 1.638 1.00 0.00 H new ATOM 0 HA VAL A 8 1.614 -5.610 4.010 1.00 0.00 H new ATOM 0 HB VAL A 8 3.152 -2.997 3.773 1.00 0.00 H new ATOM 0 HG11 VAL A 8 3.604 -3.279 6.182 1.00 0.00 H new ATOM 0 HG12 VAL A 8 1.866 -3.108 5.838 1.00 0.00 H new ATOM 0 HG13 VAL A 8 2.548 -4.711 6.202 1.00 0.00 H new ATOM 0 HG21 VAL A 8 5.103 -4.284 4.551 1.00 0.00 H new ATOM 0 HG22 VAL A 8 4.138 -5.776 4.466 1.00 0.00 H new ATOM 0 HG23 VAL A 8 4.496 -4.862 2.982 1.00 0.00 H new ATOM 117 N PRO A 9 -0.550 -4.221 4.120 1.00 0.00 N ATOM 118 CA PRO A 9 -1.753 -3.407 4.253 1.00 0.00 C ATOM 119 C PRO A 9 -1.540 -2.251 5.224 1.00 0.00 C ATOM 120 O PRO A 9 -1.214 -2.465 6.405 1.00 0.00 O ATOM 121 CB PRO A 9 -2.805 -4.383 4.797 1.00 0.00 C ATOM 122 CG PRO A 9 -2.034 -5.529 5.354 1.00 0.00 C ATOM 123 CD PRO A 9 -0.760 -5.607 4.574 1.00 0.00 C ATOM 0 HA PRO A 9 -2.046 -2.949 3.308 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -3.418 -3.912 5.566 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.481 -4.711 4.008 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -1.830 -5.380 6.414 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -2.600 -6.456 5.265 1.00 0.00 H new ATOM 0 HD2 PRO A 9 0.068 -5.957 5.191 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -0.845 -6.296 3.734 1.00 0.00 H new ATOM 131 N SER A 10 -1.676 -1.048 4.720 1.00 0.00 N ATOM 132 CA SER A 10 -1.494 0.139 5.503 1.00 0.00 C ATOM 133 C SER A 10 -2.630 0.266 6.516 1.00 0.00 C ATOM 134 O SER A 10 -3.776 0.504 6.137 1.00 0.00 O ATOM 135 CB SER A 10 -1.498 1.332 4.572 1.00 0.00 C ATOM 136 OG SER A 10 -0.694 1.071 3.438 1.00 0.00 O ATOM 0 H SER A 10 -1.918 -0.870 3.745 1.00 0.00 H new ATOM 0 HA SER A 10 -0.548 0.092 6.043 1.00 0.00 H new ATOM 0 HB2 SER A 10 -2.518 1.555 4.260 1.00 0.00 H new ATOM 0 HB3 SER A 10 -1.125 2.212 5.096 1.00 0.00 H new ATOM 0 HG SER A 10 0.227 0.897 3.723 1.00 0.00 H new ATOM 142 N GLY A 11 -2.305 0.109 7.788 1.00 0.00 N ATOM 143 CA GLY A 11 -3.305 0.158 8.845 1.00 0.00 C ATOM 144 C GLY A 11 -3.982 1.510 8.958 1.00 0.00 C ATOM 145 O GLY A 11 -5.146 1.605 9.348 1.00 0.00 O ATOM 0 H GLY A 11 -1.353 -0.054 8.116 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -4.060 -0.606 8.659 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -2.832 -0.086 9.796 1.00 0.00 H new ATOM 149 N THR A 12 -3.273 2.541 8.582 1.00 0.00 N ATOM 150 CA THR A 12 -3.757 3.892 8.663 1.00 0.00 C ATOM 151 C THR A 12 -4.776 4.243 7.562 1.00 0.00 C ATOM 152 O THR A 12 -5.559 5.192 7.718 1.00 0.00 O ATOM 153 CB THR A 12 -2.571 4.847 8.618 1.00 0.00 C ATOM 154 OG1 THR A 12 -1.613 4.336 7.669 1.00 0.00 O ATOM 155 CG2 THR A 12 -1.926 4.973 9.983 1.00 0.00 C ATOM 0 H THR A 12 -2.328 2.464 8.205 1.00 0.00 H new ATOM 0 HA THR A 12 -4.292 3.992 9.607 1.00 0.00 H new ATOM 0 HB THR A 12 -2.914 5.837 8.318 1.00 0.00 H new ATOM 0 HG1 THR A 12 -1.979 4.410 6.763 1.00 0.00 H new ATOM 0 HG21 THR A 12 -1.082 5.660 9.925 1.00 0.00 H new ATOM 0 HG22 THR A 12 -2.656 5.355 10.697 1.00 0.00 H new ATOM 0 HG23 THR A 12 -1.575 3.995 10.311 1.00 0.00 H new ATOM 163 N TRP A 13 -4.775 3.495 6.470 1.00 0.00 N ATOM 164 CA TRP A 13 -5.690 3.771 5.384 1.00 0.00 C ATOM 165 C TRP A 13 -6.790 2.728 5.387 1.00 0.00 C ATOM 166 O TRP A 13 -6.542 1.556 5.111 1.00 0.00 O ATOM 167 CB TRP A 13 -4.958 3.741 4.034 1.00 0.00 C ATOM 168 CG TRP A 13 -5.712 4.377 2.886 1.00 0.00 C ATOM 169 CD1 TRP A 13 -6.959 4.062 2.427 1.00 0.00 C ATOM 170 CD2 TRP A 13 -5.228 5.419 2.025 1.00 0.00 C ATOM 171 NE1 TRP A 13 -7.295 4.876 1.373 1.00 0.00 N ATOM 172 CE2 TRP A 13 -6.246 5.706 1.099 1.00 0.00 C ATOM 173 CE3 TRP A 13 -4.038 6.145 1.960 1.00 0.00 C ATOM 174 CZ2 TRP A 13 -6.105 6.687 0.121 1.00 0.00 C ATOM 175 CZ3 TRP A 13 -3.897 7.110 0.991 1.00 0.00 C ATOM 176 CH2 TRP A 13 -4.922 7.375 0.085 1.00 0.00 C ATOM 0 H TRP A 13 -4.155 2.700 6.316 1.00 0.00 H new ATOM 0 HA TRP A 13 -6.114 4.765 5.524 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -4.000 4.248 4.145 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -4.742 2.704 3.777 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -7.590 3.285 2.834 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -8.185 4.863 0.875 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -3.239 5.952 2.661 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -6.898 6.897 -0.582 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -2.977 7.672 0.931 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -4.780 8.141 -0.663 1.00 0.00 H new ATOM 187 N SER A 14 -7.975 3.144 5.691 1.00 0.00 N ATOM 188 CA SER A 14 -9.098 2.262 5.699 1.00 0.00 C ATOM 189 C SER A 14 -10.151 2.819 4.756 1.00 0.00 C ATOM 190 O SER A 14 -10.178 4.034 4.512 1.00 0.00 O ATOM 191 CB SER A 14 -9.640 2.114 7.134 1.00 0.00 C ATOM 192 OG SER A 14 -10.013 3.376 7.702 1.00 0.00 O ATOM 0 H SER A 14 -8.194 4.108 5.942 1.00 0.00 H new ATOM 0 HA SER A 14 -8.809 1.268 5.358 1.00 0.00 H new ATOM 0 HB2 SER A 14 -10.504 1.450 7.128 1.00 0.00 H new ATOM 0 HB3 SER A 14 -8.882 1.645 7.761 1.00 0.00 H new ATOM 0 HG SER A 14 -10.353 3.238 8.611 1.00 0.00 H new ATOM 198 N GLY A 15 -10.971 1.970 4.200 1.00 0.00 N ATOM 199 CA GLY A 15 -12.006 2.439 3.323 1.00 0.00 C ATOM 200 C GLY A 15 -11.707 2.120 1.885 1.00 0.00 C ATOM 201 O GLY A 15 -11.732 0.954 1.481 1.00 0.00 O ATOM 0 H GLY A 15 -10.943 0.960 4.337 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -12.956 1.985 3.606 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -12.121 3.517 3.440 1.00 0.00 H new ATOM 205 N HIS A 16 -11.396 3.128 1.125 1.00 0.00 N ATOM 206 CA HIS A 16 -11.120 2.971 -0.279 1.00 0.00 C ATOM 207 C HIS A 16 -9.834 3.687 -0.630 1.00 0.00 C ATOM 208 O HIS A 16 -9.623 4.840 -0.240 1.00 0.00 O ATOM 209 CB HIS A 16 -12.303 3.513 -1.117 1.00 0.00 C ATOM 210 CG HIS A 16 -12.137 3.383 -2.605 1.00 0.00 C ATOM 211 ND1 HIS A 16 -12.250 2.195 -3.284 1.00 0.00 N ATOM 212 CD2 HIS A 16 -11.840 4.322 -3.541 1.00 0.00 C ATOM 213 CE1 HIS A 16 -12.017 2.430 -4.576 1.00 0.00 C ATOM 214 NE2 HIS A 16 -11.765 3.712 -4.791 1.00 0.00 N ATOM 0 H HIS A 16 -11.325 4.089 1.460 1.00 0.00 H new ATOM 0 HA HIS A 16 -10.999 1.912 -0.508 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -13.210 2.987 -0.820 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -12.450 4.565 -0.873 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -11.687 5.373 -3.347 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -12.032 1.673 -5.346 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -11.559 4.159 -5.684 1.00 0.00 H new ATOM 222 N CYS A 17 -8.957 3.011 -1.307 1.00 0.00 N ATOM 223 CA CYS A 17 -7.738 3.627 -1.749 1.00 0.00 C ATOM 224 C CYS A 17 -7.937 4.104 -3.166 1.00 0.00 C ATOM 225 O CYS A 17 -7.914 3.309 -4.107 1.00 0.00 O ATOM 226 CB CYS A 17 -6.564 2.646 -1.674 1.00 0.00 C ATOM 227 SG CYS A 17 -4.900 3.393 -1.897 1.00 0.00 S ATOM 0 H CYS A 17 -9.061 2.030 -1.567 1.00 0.00 H new ATOM 0 HA CYS A 17 -7.498 4.468 -1.098 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -6.592 2.145 -0.707 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -6.704 1.878 -2.435 1.00 0.00 H new ATOM 232 N GLY A 18 -8.210 5.376 -3.316 1.00 0.00 N ATOM 233 CA GLY A 18 -8.401 5.935 -4.622 1.00 0.00 C ATOM 234 C GLY A 18 -7.407 7.026 -4.907 1.00 0.00 C ATOM 235 O GLY A 18 -7.748 8.054 -5.488 1.00 0.00 O ATOM 0 H GLY A 18 -8.304 6.040 -2.548 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -8.306 5.150 -5.372 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -9.412 6.333 -4.704 1.00 0.00 H new ATOM 239 N SER A 19 -6.188 6.832 -4.463 1.00 0.00 N ATOM 240 CA SER A 19 -5.123 7.782 -4.672 1.00 0.00 C ATOM 241 C SER A 19 -3.774 7.050 -4.670 1.00 0.00 C ATOM 242 O SER A 19 -3.201 6.766 -3.608 1.00 0.00 O ATOM 243 CB SER A 19 -5.164 8.883 -3.600 1.00 0.00 C ATOM 244 OG SER A 19 -6.416 9.569 -3.615 1.00 0.00 O ATOM 0 H SER A 19 -5.906 6.002 -3.942 1.00 0.00 H new ATOM 0 HA SER A 19 -5.254 8.264 -5.641 1.00 0.00 H new ATOM 0 HB2 SER A 19 -4.999 8.443 -2.616 1.00 0.00 H new ATOM 0 HB3 SER A 19 -4.355 9.593 -3.772 1.00 0.00 H new ATOM 0 HG SER A 19 -6.417 10.263 -2.923 1.00 0.00 H new ATOM 250 N SER A 20 -3.293 6.738 -5.857 1.00 0.00 N ATOM 251 CA SER A 20 -2.078 5.959 -6.044 1.00 0.00 C ATOM 252 C SER A 20 -0.846 6.652 -5.440 1.00 0.00 C ATOM 253 O SER A 20 -0.069 6.030 -4.697 1.00 0.00 O ATOM 254 CB SER A 20 -1.878 5.693 -7.535 1.00 0.00 C ATOM 255 OG SER A 20 -3.029 5.057 -8.088 1.00 0.00 O ATOM 0 H SER A 20 -3.737 7.020 -6.731 1.00 0.00 H new ATOM 0 HA SER A 20 -2.192 5.013 -5.514 1.00 0.00 H new ATOM 0 HB2 SER A 20 -1.689 6.632 -8.056 1.00 0.00 H new ATOM 0 HB3 SER A 20 -1.001 5.063 -7.684 1.00 0.00 H new ATOM 0 HG SER A 20 -2.886 4.895 -9.044 1.00 0.00 H new ATOM 261 N SER A 21 -0.718 7.947 -5.702 1.00 0.00 N ATOM 262 CA SER A 21 0.411 8.728 -5.231 1.00 0.00 C ATOM 263 C SER A 21 0.366 8.847 -3.712 1.00 0.00 C ATOM 264 O SER A 21 1.386 8.712 -3.035 1.00 0.00 O ATOM 265 CB SER A 21 0.397 10.126 -5.890 1.00 0.00 C ATOM 266 OG SER A 21 1.463 10.959 -5.431 1.00 0.00 O ATOM 0 H SER A 21 -1.395 8.482 -6.247 1.00 0.00 H new ATOM 0 HA SER A 21 1.337 8.224 -5.509 1.00 0.00 H new ATOM 0 HB2 SER A 21 0.468 10.015 -6.972 1.00 0.00 H new ATOM 0 HB3 SER A 21 -0.556 10.613 -5.681 1.00 0.00 H new ATOM 0 HG SER A 21 1.413 11.830 -5.877 1.00 0.00 H new ATOM 272 N LYS A 22 -0.825 9.035 -3.179 1.00 0.00 N ATOM 273 CA LYS A 22 -0.984 9.213 -1.750 1.00 0.00 C ATOM 274 C LYS A 22 -0.775 7.926 -0.991 1.00 0.00 C ATOM 275 O LYS A 22 -0.358 7.952 0.157 1.00 0.00 O ATOM 276 CB LYS A 22 -2.314 9.837 -1.406 1.00 0.00 C ATOM 277 CG LYS A 22 -2.472 11.235 -1.946 1.00 0.00 C ATOM 278 CD LYS A 22 -3.766 11.836 -1.487 1.00 0.00 C ATOM 279 CE LYS A 22 -3.911 13.255 -1.970 1.00 0.00 C ATOM 280 NZ LYS A 22 -5.145 13.870 -1.471 1.00 0.00 N ATOM 0 H LYS A 22 -1.694 9.068 -3.712 1.00 0.00 H new ATOM 0 HA LYS A 22 -0.204 9.906 -1.435 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -3.114 9.210 -1.799 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -2.429 9.858 -0.322 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -1.639 11.855 -1.614 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -2.440 11.215 -3.035 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -4.599 11.237 -1.856 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -3.814 11.813 -0.398 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -3.053 13.841 -1.642 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -3.910 13.271 -3.060 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -5.213 14.846 -1.823 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -5.965 13.324 -1.805 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -5.134 13.877 -0.431 1.00 0.00 H new ATOM 294 N CYS A 23 -1.055 6.810 -1.625 1.00 0.00 N ATOM 295 CA CYS A 23 -0.804 5.528 -1.009 1.00 0.00 C ATOM 296 C CYS A 23 0.707 5.345 -0.860 1.00 0.00 C ATOM 297 O CYS A 23 1.205 4.981 0.217 1.00 0.00 O ATOM 298 CB CYS A 23 -1.425 4.395 -1.831 1.00 0.00 C ATOM 299 SG CYS A 23 -1.189 2.732 -1.125 1.00 0.00 S ATOM 0 H CYS A 23 -1.455 6.764 -2.562 1.00 0.00 H new ATOM 0 HA CYS A 23 -1.269 5.496 -0.024 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -2.494 4.583 -1.936 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.998 4.414 -2.834 1.00 0.00 H new ATOM 304 N SER A 24 1.444 5.686 -1.924 1.00 0.00 N ATOM 305 CA SER A 24 2.886 5.624 -1.906 1.00 0.00 C ATOM 306 C SER A 24 3.426 6.575 -0.828 1.00 0.00 C ATOM 307 O SER A 24 4.251 6.181 0.010 1.00 0.00 O ATOM 308 CB SER A 24 3.433 6.004 -3.282 1.00 0.00 C ATOM 309 OG SER A 24 2.837 5.210 -4.311 1.00 0.00 O ATOM 0 H SER A 24 1.049 6.008 -2.808 1.00 0.00 H new ATOM 0 HA SER A 24 3.208 4.610 -1.671 1.00 0.00 H new ATOM 0 HB2 SER A 24 3.239 7.059 -3.475 1.00 0.00 H new ATOM 0 HB3 SER A 24 4.515 5.871 -3.296 1.00 0.00 H new ATOM 0 HG SER A 24 2.632 4.319 -3.959 1.00 0.00 H new ATOM 315 N GLN A 25 2.905 7.803 -0.839 1.00 0.00 N ATOM 316 CA GLN A 25 3.252 8.843 0.121 1.00 0.00 C ATOM 317 C GLN A 25 3.043 8.361 1.547 1.00 0.00 C ATOM 318 O GLN A 25 3.936 8.464 2.363 1.00 0.00 O ATOM 319 CB GLN A 25 2.401 10.091 -0.135 1.00 0.00 C ATOM 320 CG GLN A 25 2.616 11.221 0.860 1.00 0.00 C ATOM 321 CD GLN A 25 1.747 12.418 0.562 1.00 0.00 C ATOM 322 OE1 GLN A 25 0.609 12.527 1.044 1.00 0.00 O ATOM 323 NE2 GLN A 25 2.261 13.325 -0.216 1.00 0.00 N ATOM 0 H GLN A 25 2.218 8.105 -1.530 1.00 0.00 H new ATOM 0 HA GLN A 25 4.306 9.088 -0.006 1.00 0.00 H new ATOM 0 HB2 GLN A 25 2.616 10.462 -1.137 1.00 0.00 H new ATOM 0 HB3 GLN A 25 1.349 9.806 -0.119 1.00 0.00 H new ATOM 0 HG2 GLN A 25 2.403 10.861 1.867 1.00 0.00 H new ATOM 0 HG3 GLN A 25 3.663 11.522 0.844 1.00 0.00 H new ATOM 0 HE21 GLN A 25 3.200 13.200 -0.593 1.00 0.00 H new ATOM 0 HE22 GLN A 25 1.725 14.161 -0.449 1.00 0.00 H new ATOM 332 N GLN A 26 1.865 7.808 1.819 1.00 0.00 N ATOM 333 CA GLN A 26 1.505 7.328 3.151 1.00 0.00 C ATOM 334 C GLN A 26 2.504 6.294 3.638 1.00 0.00 C ATOM 335 O GLN A 26 2.976 6.352 4.770 1.00 0.00 O ATOM 336 CB GLN A 26 0.125 6.687 3.137 1.00 0.00 C ATOM 337 CG GLN A 26 -0.357 6.270 4.516 1.00 0.00 C ATOM 338 CD GLN A 26 -1.583 5.396 4.486 1.00 0.00 C ATOM 339 OE1 GLN A 26 -2.410 5.448 5.381 1.00 0.00 O ATOM 340 NE2 GLN A 26 -1.683 4.538 3.518 1.00 0.00 N ATOM 0 H GLN A 26 1.132 7.679 1.122 1.00 0.00 H new ATOM 0 HA GLN A 26 1.508 8.189 3.819 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -0.590 7.388 2.707 1.00 0.00 H new ATOM 0 HB3 GLN A 26 0.145 5.813 2.487 1.00 0.00 H new ATOM 0 HG2 GLN A 26 0.446 5.739 5.027 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -0.572 7.163 5.102 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -0.978 4.515 2.782 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -2.467 3.886 3.493 1.00 0.00 H new ATOM 349 N CYS A 27 2.830 5.362 2.777 1.00 0.00 N ATOM 350 CA CYS A 27 3.749 4.305 3.116 1.00 0.00 C ATOM 351 C CYS A 27 5.152 4.823 3.368 1.00 0.00 C ATOM 352 O CYS A 27 5.822 4.356 4.272 1.00 0.00 O ATOM 353 CB CYS A 27 3.731 3.222 2.059 1.00 0.00 C ATOM 354 SG CYS A 27 2.132 2.370 1.959 1.00 0.00 S ATOM 0 H CYS A 27 2.467 5.315 1.825 1.00 0.00 H new ATOM 0 HA CYS A 27 3.412 3.865 4.055 1.00 0.00 H new ATOM 0 HB2 CYS A 27 3.965 3.662 1.090 1.00 0.00 H new ATOM 0 HB3 CYS A 27 4.513 2.494 2.276 1.00 0.00 H new ATOM 359 N LYS A 28 5.573 5.813 2.600 1.00 0.00 N ATOM 360 CA LYS A 28 6.895 6.416 2.775 1.00 0.00 C ATOM 361 C LYS A 28 6.904 7.344 3.991 1.00 0.00 C ATOM 362 O LYS A 28 7.960 7.667 4.541 1.00 0.00 O ATOM 363 CB LYS A 28 7.278 7.204 1.526 1.00 0.00 C ATOM 364 CG LYS A 28 7.398 6.353 0.271 1.00 0.00 C ATOM 365 CD LYS A 28 7.613 7.200 -0.975 1.00 0.00 C ATOM 366 CE LYS A 28 8.881 8.029 -0.888 1.00 0.00 C ATOM 367 NZ LYS A 28 9.068 8.862 -2.084 1.00 0.00 N ATOM 0 H LYS A 28 5.021 6.221 1.846 1.00 0.00 H new ATOM 0 HA LYS A 28 7.620 5.618 2.936 1.00 0.00 H new ATOM 0 HB2 LYS A 28 6.533 7.981 1.356 1.00 0.00 H new ATOM 0 HB3 LYS A 28 8.228 7.708 1.704 1.00 0.00 H new ATOM 0 HG2 LYS A 28 8.229 5.657 0.384 1.00 0.00 H new ATOM 0 HG3 LYS A 28 6.495 5.755 0.151 1.00 0.00 H new ATOM 0 HD2 LYS A 28 7.663 6.552 -1.850 1.00 0.00 H new ATOM 0 HD3 LYS A 28 6.757 7.860 -1.116 1.00 0.00 H new ATOM 0 HE2 LYS A 28 8.840 8.665 -0.004 1.00 0.00 H new ATOM 0 HE3 LYS A 28 9.740 7.369 -0.766 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 9.944 9.414 -1.989 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 9.132 8.253 -2.925 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 8.260 9.509 -2.186 1.00 0.00 H new ATOM 381 N ASP A 29 5.728 7.791 4.375 1.00 0.00 N ATOM 382 CA ASP A 29 5.548 8.673 5.518 1.00 0.00 C ATOM 383 C ASP A 29 5.521 7.888 6.820 1.00 0.00 C ATOM 384 O ASP A 29 6.290 8.172 7.745 1.00 0.00 O ATOM 385 CB ASP A 29 4.246 9.478 5.360 1.00 0.00 C ATOM 386 CG ASP A 29 3.962 10.396 6.525 1.00 0.00 C ATOM 387 OD1 ASP A 29 4.569 11.491 6.590 1.00 0.00 O ATOM 388 OD2 ASP A 29 3.119 10.054 7.379 1.00 0.00 O ATOM 0 H ASP A 29 4.858 7.552 3.900 1.00 0.00 H new ATOM 0 HA ASP A 29 6.395 9.359 5.555 1.00 0.00 H new ATOM 0 HB2 ASP A 29 4.302 10.070 4.446 1.00 0.00 H new ATOM 0 HB3 ASP A 29 3.412 8.786 5.241 1.00 0.00 H new ATOM 393 N ARG A 30 4.646 6.906 6.883 1.00 0.00 N ATOM 394 CA ARG A 30 4.452 6.108 8.058 1.00 0.00 C ATOM 395 C ARG A 30 5.598 5.114 8.227 1.00 0.00 C ATOM 396 O ARG A 30 6.229 5.033 9.294 1.00 0.00 O ATOM 397 CB ARG A 30 3.146 5.344 7.917 1.00 0.00 C ATOM 398 CG ARG A 30 2.707 4.680 9.181 1.00 0.00 C ATOM 399 CD ARG A 30 1.540 3.745 8.942 1.00 0.00 C ATOM 400 NE ARG A 30 0.943 3.243 10.193 1.00 0.00 N ATOM 401 CZ ARG A 30 1.030 1.988 10.644 1.00 0.00 C ATOM 402 NH1 ARG A 30 2.035 1.206 10.262 1.00 0.00 N ATOM 403 NH2 ARG A 30 0.178 1.558 11.575 1.00 0.00 N ATOM 0 H ARG A 30 4.044 6.642 6.103 1.00 0.00 H new ATOM 0 HA ARG A 30 4.423 6.759 8.932 1.00 0.00 H new ATOM 0 HB2 ARG A 30 2.366 6.030 7.586 1.00 0.00 H new ATOM 0 HB3 ARG A 30 3.258 4.589 7.139 1.00 0.00 H new ATOM 0 HG2 ARG A 30 3.540 4.122 9.608 1.00 0.00 H new ATOM 0 HG3 ARG A 30 2.423 5.438 9.911 1.00 0.00 H new ATOM 0 HD2 ARG A 30 0.776 4.265 8.364 1.00 0.00 H new ATOM 0 HD3 ARG A 30 1.875 2.900 8.340 1.00 0.00 H new ATOM 0 HE ARG A 30 0.420 3.909 10.762 1.00 0.00 H new ATOM 0 HH11 ARG A 30 2.744 1.563 9.622 1.00 0.00 H new ATOM 0 HH12 ARG A 30 2.097 0.249 10.609 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -0.537 2.186 11.941 1.00 0.00 H new ATOM 0 HH22 ARG A 30 0.242 0.601 11.921 1.00 0.00 H new ATOM 417 N GLU A 31 5.882 4.386 7.171 1.00 0.00 N ATOM 418 CA GLU A 31 6.899 3.373 7.199 1.00 0.00 C ATOM 419 C GLU A 31 8.076 3.927 6.424 1.00 0.00 C ATOM 420 O GLU A 31 8.089 5.112 6.080 1.00 0.00 O ATOM 421 CB GLU A 31 6.393 2.106 6.481 1.00 0.00 C ATOM 422 CG GLU A 31 5.008 1.608 6.894 1.00 0.00 C ATOM 423 CD GLU A 31 4.908 1.222 8.341 1.00 0.00 C ATOM 424 OE1 GLU A 31 5.347 0.116 8.713 1.00 0.00 O ATOM 425 OE2 GLU A 31 4.350 1.993 9.131 1.00 0.00 O ATOM 0 H GLU A 31 5.412 4.483 6.271 1.00 0.00 H new ATOM 0 HA GLU A 31 7.166 3.116 8.224 1.00 0.00 H new ATOM 0 HB2 GLU A 31 6.382 2.300 5.409 1.00 0.00 H new ATOM 0 HB3 GLU A 31 7.111 1.304 6.652 1.00 0.00 H new ATOM 0 HG2 GLU A 31 4.275 2.387 6.684 1.00 0.00 H new ATOM 0 HG3 GLU A 31 4.744 0.748 6.279 1.00 0.00 H new ATOM 432 N HIS A 32 9.048 3.123 6.153 1.00 0.00 N ATOM 433 CA HIS A 32 10.106 3.548 5.303 1.00 0.00 C ATOM 434 C HIS A 32 10.302 2.521 4.220 1.00 0.00 C ATOM 435 O HIS A 32 11.037 1.542 4.395 1.00 0.00 O ATOM 436 CB HIS A 32 11.416 3.815 6.059 1.00 0.00 C ATOM 437 CG HIS A 32 12.441 4.526 5.218 1.00 0.00 C ATOM 438 ND1 HIS A 32 13.501 3.909 4.590 1.00 0.00 N ATOM 439 CD2 HIS A 32 12.532 5.833 4.898 1.00 0.00 C ATOM 440 CE1 HIS A 32 14.190 4.836 3.922 1.00 0.00 C ATOM 441 NE2 HIS A 32 13.639 6.030 4.076 1.00 0.00 N ATOM 0 H HIS A 32 9.131 2.170 6.507 1.00 0.00 H new ATOM 0 HA HIS A 32 9.823 4.505 4.864 1.00 0.00 H new ATOM 0 HB2 HIS A 32 11.203 4.412 6.946 1.00 0.00 H new ATOM 0 HB3 HIS A 32 11.830 2.868 6.404 1.00 0.00 H new ATOM 0 HD2 HIS A 32 11.853 6.606 5.227 1.00 0.00 H new ATOM 0 HE1 HIS A 32 15.076 4.639 3.336 1.00 0.00 H new ATOM 0 HE2 HIS A 32 13.959 6.912 3.675 1.00 0.00 H new ATOM 449 N PHE A 33 9.561 2.685 3.160 1.00 0.00 N ATOM 450 CA PHE A 33 9.668 1.839 2.001 1.00 0.00 C ATOM 451 C PHE A 33 9.827 2.716 0.788 1.00 0.00 C ATOM 452 O PHE A 33 8.913 3.461 0.436 1.00 0.00 O ATOM 453 CB PHE A 33 8.436 0.918 1.826 1.00 0.00 C ATOM 454 CG PHE A 33 8.206 -0.066 2.950 1.00 0.00 C ATOM 455 CD1 PHE A 33 9.160 -1.022 3.258 1.00 0.00 C ATOM 456 CD2 PHE A 33 7.042 -0.031 3.698 1.00 0.00 C ATOM 457 CE1 PHE A 33 8.956 -1.918 4.288 1.00 0.00 C ATOM 458 CE2 PHE A 33 6.836 -0.929 4.729 1.00 0.00 C ATOM 459 CZ PHE A 33 7.794 -1.872 5.023 1.00 0.00 C ATOM 0 H PHE A 33 8.857 3.418 3.074 1.00 0.00 H new ATOM 0 HA PHE A 33 10.533 1.188 2.129 1.00 0.00 H new ATOM 0 HB2 PHE A 33 7.548 1.541 1.722 1.00 0.00 H new ATOM 0 HB3 PHE A 33 8.546 0.363 0.895 1.00 0.00 H new ATOM 0 HD1 PHE A 33 10.075 -1.067 2.685 1.00 0.00 H new ATOM 0 HD2 PHE A 33 6.286 0.707 3.474 1.00 0.00 H new ATOM 0 HE1 PHE A 33 9.710 -2.656 4.517 1.00 0.00 H new ATOM 0 HE2 PHE A 33 5.923 -0.890 5.304 1.00 0.00 H new ATOM 0 HZ PHE A 33 7.634 -2.574 5.828 1.00 0.00 H new ATOM 469 N ALA A 34 10.966 2.618 0.135 1.00 0.00 N ATOM 470 CA ALA A 34 11.287 3.442 -1.030 1.00 0.00 C ATOM 471 C ALA A 34 10.429 3.054 -2.232 1.00 0.00 C ATOM 472 O ALA A 34 10.351 3.783 -3.232 1.00 0.00 O ATOM 473 CB ALA A 34 12.764 3.316 -1.370 1.00 0.00 C ATOM 0 H ALA A 34 11.705 1.963 0.392 1.00 0.00 H new ATOM 0 HA ALA A 34 11.068 4.481 -0.783 1.00 0.00 H new ATOM 0 HB1 ALA A 34 12.991 3.934 -2.239 1.00 0.00 H new ATOM 0 HB2 ALA A 34 13.362 3.649 -0.522 1.00 0.00 H new ATOM 0 HB3 ALA A 34 12.998 2.275 -1.593 1.00 0.00 H new ATOM 479 N TYR A 35 9.786 1.915 -2.129 1.00 0.00 N ATOM 480 CA TYR A 35 8.910 1.430 -3.169 1.00 0.00 C ATOM 481 C TYR A 35 7.497 1.985 -2.978 1.00 0.00 C ATOM 482 O TYR A 35 6.637 1.853 -3.860 1.00 0.00 O ATOM 483 CB TYR A 35 8.907 -0.104 -3.191 1.00 0.00 C ATOM 484 CG TYR A 35 10.279 -0.698 -3.448 1.00 0.00 C ATOM 485 CD1 TYR A 35 10.791 -0.775 -4.737 1.00 0.00 C ATOM 486 CD2 TYR A 35 11.071 -1.164 -2.403 1.00 0.00 C ATOM 487 CE1 TYR A 35 12.043 -1.299 -4.975 1.00 0.00 C ATOM 488 CE2 TYR A 35 12.325 -1.685 -2.637 1.00 0.00 C ATOM 489 CZ TYR A 35 12.805 -1.752 -3.922 1.00 0.00 C ATOM 490 OH TYR A 35 14.054 -2.262 -4.154 1.00 0.00 O ATOM 0 H TYR A 35 9.856 1.297 -1.320 1.00 0.00 H new ATOM 0 HA TYR A 35 9.280 1.779 -4.133 1.00 0.00 H new ATOM 0 HB2 TYR A 35 8.530 -0.474 -2.238 1.00 0.00 H new ATOM 0 HB3 TYR A 35 8.218 -0.449 -3.962 1.00 0.00 H new ATOM 0 HD1 TYR A 35 10.198 -0.418 -5.566 1.00 0.00 H new ATOM 0 HD2 TYR A 35 10.696 -1.116 -1.391 1.00 0.00 H new ATOM 0 HE1 TYR A 35 12.425 -1.354 -5.984 1.00 0.00 H new ATOM 0 HE2 TYR A 35 12.928 -2.039 -1.814 1.00 0.00 H new ATOM 0 HH TYR A 35 14.459 -2.536 -3.304 1.00 0.00 H new ATOM 500 N GLY A 36 7.278 2.624 -1.839 1.00 0.00 N ATOM 501 CA GLY A 36 6.010 3.228 -1.540 1.00 0.00 C ATOM 502 C GLY A 36 4.925 2.219 -1.259 1.00 0.00 C ATOM 503 O GLY A 36 5.095 1.314 -0.435 1.00 0.00 O ATOM 0 H GLY A 36 7.978 2.733 -1.105 1.00 0.00 H new ATOM 0 HA2 GLY A 36 6.121 3.883 -0.676 1.00 0.00 H new ATOM 0 HA3 GLY A 36 5.706 3.855 -2.378 1.00 0.00 H new ATOM 507 N GLY A 37 3.842 2.362 -1.955 1.00 0.00 N ATOM 508 CA GLY A 37 2.694 1.540 -1.782 1.00 0.00 C ATOM 509 C GLY A 37 1.702 1.880 -2.841 1.00 0.00 C ATOM 510 O GLY A 37 1.770 2.979 -3.409 1.00 0.00 O ATOM 0 H GLY A 37 3.732 3.073 -2.678 1.00 0.00 H new ATOM 0 HA2 GLY A 37 2.969 0.487 -1.846 1.00 0.00 H new ATOM 0 HA3 GLY A 37 2.261 1.697 -0.794 1.00 0.00 H new ATOM 514 N ALA A 38 0.803 1.000 -3.124 1.00 0.00 N ATOM 515 CA ALA A 38 -0.149 1.237 -4.170 1.00 0.00 C ATOM 516 C ALA A 38 -1.522 0.761 -3.759 1.00 0.00 C ATOM 517 O ALA A 38 -1.655 -0.097 -2.872 1.00 0.00 O ATOM 518 CB ALA A 38 0.297 0.563 -5.457 1.00 0.00 C ATOM 0 H ALA A 38 0.702 0.104 -2.647 1.00 0.00 H new ATOM 0 HA ALA A 38 -0.205 2.311 -4.350 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -0.437 0.753 -6.240 1.00 0.00 H new ATOM 0 HB2 ALA A 38 1.264 0.963 -5.761 1.00 0.00 H new ATOM 0 HB3 ALA A 38 0.384 -0.511 -5.294 1.00 0.00 H new ATOM 524 N CYS A 39 -2.532 1.344 -4.360 1.00 0.00 N ATOM 525 CA CYS A 39 -3.889 0.941 -4.115 1.00 0.00 C ATOM 526 C CYS A 39 -4.103 -0.394 -4.795 1.00 0.00 C ATOM 527 O CYS A 39 -4.054 -0.499 -6.035 1.00 0.00 O ATOM 528 CB CYS A 39 -4.866 1.992 -4.643 1.00 0.00 C ATOM 529 SG CYS A 39 -4.654 3.656 -3.905 1.00 0.00 S ATOM 0 H CYS A 39 -2.433 2.107 -5.029 1.00 0.00 H new ATOM 0 HA CYS A 39 -4.071 0.846 -3.045 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -4.749 2.069 -5.724 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -5.884 1.651 -4.456 1.00 0.00 H new ATOM 534 N HIS A 40 -4.305 -1.401 -4.005 1.00 0.00 N ATOM 535 CA HIS A 40 -4.374 -2.744 -4.494 1.00 0.00 C ATOM 536 C HIS A 40 -5.638 -3.402 -3.978 1.00 0.00 C ATOM 537 O HIS A 40 -5.950 -3.334 -2.763 1.00 0.00 O ATOM 538 CB HIS A 40 -3.092 -3.491 -4.021 1.00 0.00 C ATOM 539 CG HIS A 40 -2.899 -4.927 -4.472 1.00 0.00 C ATOM 540 ND1 HIS A 40 -1.841 -5.711 -4.051 1.00 0.00 N ATOM 541 CD2 HIS A 40 -3.628 -5.712 -5.308 1.00 0.00 C ATOM 542 CE1 HIS A 40 -1.958 -6.911 -4.620 1.00 0.00 C ATOM 543 NE2 HIS A 40 -3.029 -6.969 -5.395 1.00 0.00 N ATOM 0 H HIS A 40 -4.428 -1.315 -2.996 1.00 0.00 H new ATOM 0 HA HIS A 40 -4.415 -2.771 -5.583 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -2.228 -2.917 -4.355 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -3.081 -3.479 -2.931 1.00 0.00 H new ATOM 0 HD1 HIS A 40 -1.099 -5.421 -3.414 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -4.528 -5.411 -5.823 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -1.269 -7.729 -4.468 1.00 0.00 H new ATOM 551 N TYR A 41 -6.411 -3.975 -4.885 1.00 0.00 N ATOM 552 CA TYR A 41 -7.564 -4.717 -4.492 1.00 0.00 C ATOM 553 C TYR A 41 -7.115 -6.114 -4.201 1.00 0.00 C ATOM 554 O TYR A 41 -7.111 -6.985 -5.083 1.00 0.00 O ATOM 555 CB TYR A 41 -8.678 -4.760 -5.556 1.00 0.00 C ATOM 556 CG TYR A 41 -10.030 -5.169 -4.960 1.00 0.00 C ATOM 557 CD1 TYR A 41 -10.190 -6.368 -4.254 1.00 0.00 C ATOM 558 CD2 TYR A 41 -11.131 -4.342 -5.074 1.00 0.00 C ATOM 559 CE1 TYR A 41 -11.382 -6.712 -3.687 1.00 0.00 C ATOM 560 CE2 TYR A 41 -12.337 -4.688 -4.512 1.00 0.00 C ATOM 561 CZ TYR A 41 -12.458 -5.871 -3.817 1.00 0.00 C ATOM 562 OH TYR A 41 -13.651 -6.208 -3.244 1.00 0.00 O ATOM 0 H TYR A 41 -6.250 -3.933 -5.891 1.00 0.00 H new ATOM 0 HA TYR A 41 -7.998 -4.220 -3.624 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -8.770 -3.780 -6.023 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -8.401 -5.463 -6.342 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -9.348 -7.037 -4.156 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -11.043 -3.410 -5.613 1.00 0.00 H new ATOM 0 HE1 TYR A 41 -11.478 -7.639 -3.140 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -13.189 -4.033 -4.615 1.00 0.00 H new ATOM 0 HH TYR A 41 -13.515 -6.398 -2.292 1.00 0.00 H new ATOM 572 N GLN A 42 -6.666 -6.323 -3.025 1.00 0.00 N ATOM 573 CA GLN A 42 -6.268 -7.625 -2.656 1.00 0.00 C ATOM 574 C GLN A 42 -7.345 -8.272 -1.866 1.00 0.00 C ATOM 575 O GLN A 42 -8.052 -9.165 -2.337 1.00 0.00 O ATOM 576 CB GLN A 42 -4.945 -7.627 -1.907 1.00 0.00 C ATOM 577 CG GLN A 42 -4.505 -9.022 -1.531 1.00 0.00 C ATOM 578 CD GLN A 42 -3.152 -9.092 -0.869 1.00 0.00 C ATOM 579 OE1 GLN A 42 -2.281 -8.164 -1.157 1.00 0.00 O flip ATOM 580 NE2 GLN A 42 -2.905 -9.985 -0.081 1.00 0.00 N flip ATOM 0 H GLN A 42 -6.564 -5.612 -2.301 1.00 0.00 H new ATOM 0 HA GLN A 42 -6.104 -8.204 -3.565 1.00 0.00 H new ATOM 0 HB2 GLN A 42 -4.178 -7.160 -2.526 1.00 0.00 H new ATOM 0 HB3 GLN A 42 -5.039 -7.022 -1.005 1.00 0.00 H new ATOM 0 HG2 GLN A 42 -5.247 -9.455 -0.860 1.00 0.00 H new ATOM 0 HG3 GLN A 42 -4.489 -9.639 -2.429 1.00 0.00 H new ATOM 0 HE21 GLN A 42 -3.609 -10.695 0.122 1.00 0.00 H new ATOM 0 HE22 GLN A 42 -1.994 -10.024 0.377 1.00 0.00 H new ATOM 589 N PHE A 43 -7.502 -7.783 -0.719 1.00 0.00 N ATOM 590 CA PHE A 43 -8.433 -8.297 0.217 1.00 0.00 C ATOM 591 C PHE A 43 -8.630 -7.236 1.292 1.00 0.00 C ATOM 592 O PHE A 43 -7.651 -6.622 1.713 1.00 0.00 O ATOM 593 CB PHE A 43 -7.859 -9.592 0.843 1.00 0.00 C ATOM 594 CG PHE A 43 -8.823 -10.393 1.686 1.00 0.00 C ATOM 595 CD1 PHE A 43 -9.063 -10.067 3.013 1.00 0.00 C ATOM 596 CD2 PHE A 43 -9.481 -11.484 1.145 1.00 0.00 C ATOM 597 CE1 PHE A 43 -9.942 -10.812 3.773 1.00 0.00 C ATOM 598 CE2 PHE A 43 -10.357 -12.232 1.901 1.00 0.00 C ATOM 599 CZ PHE A 43 -10.589 -11.894 3.215 1.00 0.00 C ATOM 0 H PHE A 43 -6.973 -6.981 -0.375 1.00 0.00 H new ATOM 0 HA PHE A 43 -9.385 -8.533 -0.259 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -7.490 -10.230 0.040 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -7.000 -9.326 1.459 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -8.557 -9.222 3.456 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -9.305 -11.753 0.114 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -10.123 -10.547 4.804 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -10.860 -13.082 1.464 1.00 0.00 H new ATOM 0 HZ PHE A 43 -11.278 -12.476 3.809 1.00 0.00 H new ATOM 609 N PRO A 44 -9.869 -6.922 1.691 1.00 0.00 N ATOM 610 CA PRO A 44 -11.100 -7.430 1.076 1.00 0.00 C ATOM 611 C PRO A 44 -11.655 -6.418 0.059 1.00 0.00 C ATOM 612 O PRO A 44 -12.700 -6.637 -0.579 1.00 0.00 O ATOM 613 CB PRO A 44 -12.063 -7.535 2.282 1.00 0.00 C ATOM 614 CG PRO A 44 -11.355 -6.869 3.443 1.00 0.00 C ATOM 615 CD PRO A 44 -10.191 -6.117 2.867 1.00 0.00 C ATOM 0 HA PRO A 44 -10.956 -8.367 0.538 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -13.011 -7.041 2.068 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -12.291 -8.576 2.510 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -12.029 -6.194 3.971 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -11.016 -7.611 4.166 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -10.456 -5.093 2.602 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -9.355 -6.060 3.565 1.00 0.00 H new ATOM 623 N SER A 45 -10.931 -5.331 -0.081 1.00 0.00 N ATOM 624 CA SER A 45 -11.282 -4.215 -0.915 1.00 0.00 C ATOM 625 C SER A 45 -9.972 -3.646 -1.473 1.00 0.00 C ATOM 626 O SER A 45 -8.887 -4.196 -1.174 1.00 0.00 O ATOM 627 CB SER A 45 -11.964 -3.156 -0.033 1.00 0.00 C ATOM 628 OG SER A 45 -13.000 -3.729 0.763 1.00 0.00 O ATOM 0 H SER A 45 -10.044 -5.200 0.406 1.00 0.00 H new ATOM 0 HA SER A 45 -11.953 -4.505 -1.724 1.00 0.00 H new ATOM 0 HB2 SER A 45 -11.223 -2.688 0.614 1.00 0.00 H new ATOM 0 HB3 SER A 45 -12.380 -2.369 -0.662 1.00 0.00 H new ATOM 0 HG SER A 45 -13.413 -3.031 1.314 1.00 0.00 H new ATOM 634 N VAL A 46 -10.040 -2.597 -2.280 1.00 0.00 N ATOM 635 CA VAL A 46 -8.828 -1.938 -2.723 1.00 0.00 C ATOM 636 C VAL A 46 -8.363 -0.956 -1.681 1.00 0.00 C ATOM 637 O VAL A 46 -8.917 0.145 -1.495 1.00 0.00 O ATOM 638 CB VAL A 46 -8.885 -1.341 -4.171 1.00 0.00 C ATOM 639 CG1 VAL A 46 -10.078 -0.490 -4.373 1.00 0.00 C ATOM 640 CG2 VAL A 46 -7.632 -0.557 -4.507 1.00 0.00 C ATOM 0 H VAL A 46 -10.907 -2.192 -2.634 1.00 0.00 H new ATOM 0 HA VAL A 46 -8.070 -2.715 -2.822 1.00 0.00 H new ATOM 0 HB VAL A 46 -8.953 -2.193 -4.848 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -10.077 -0.097 -5.390 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -10.979 -1.083 -4.214 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -10.059 0.338 -3.664 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -7.712 -0.160 -5.519 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -7.518 0.267 -3.802 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -6.764 -1.213 -4.442 1.00 0.00 H new ATOM 650 N LYS A 47 -7.355 -1.375 -0.996 1.00 0.00 N ATOM 651 CA LYS A 47 -6.835 -0.666 0.121 1.00 0.00 C ATOM 652 C LYS A 47 -5.401 -0.297 -0.205 1.00 0.00 C ATOM 653 O LYS A 47 -4.877 -0.723 -1.243 1.00 0.00 O ATOM 654 CB LYS A 47 -6.953 -1.574 1.377 1.00 0.00 C ATOM 655 CG LYS A 47 -6.572 -0.930 2.712 1.00 0.00 C ATOM 656 CD LYS A 47 -6.871 -1.851 3.902 1.00 0.00 C ATOM 657 CE LYS A 47 -6.097 -3.169 3.838 1.00 0.00 C ATOM 658 NZ LYS A 47 -6.381 -4.038 5.005 1.00 0.00 N ATOM 0 H LYS A 47 -6.858 -2.241 -1.203 1.00 0.00 H new ATOM 0 HA LYS A 47 -7.386 0.251 0.331 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -7.981 -1.929 1.448 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -6.323 -2.451 1.227 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -5.511 -0.681 2.704 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -7.118 0.006 2.832 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -6.622 -1.333 4.828 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -7.940 -2.063 3.932 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -6.357 -3.698 2.921 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -5.028 -2.960 3.794 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -5.836 -4.920 4.922 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -6.109 -3.545 5.879 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -7.397 -4.260 5.034 1.00 0.00 H new ATOM 672 N CYS A 48 -4.799 0.508 0.608 1.00 0.00 N ATOM 673 CA CYS A 48 -3.441 0.906 0.390 1.00 0.00 C ATOM 674 C CYS A 48 -2.533 -0.202 0.896 1.00 0.00 C ATOM 675 O CYS A 48 -2.693 -0.685 2.035 1.00 0.00 O ATOM 676 CB CYS A 48 -3.173 2.232 1.111 1.00 0.00 C ATOM 677 SG CYS A 48 -1.521 2.954 0.854 1.00 0.00 S ATOM 0 H CYS A 48 -5.230 0.909 1.441 1.00 0.00 H new ATOM 0 HA CYS A 48 -3.246 1.064 -0.671 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -3.920 2.957 0.788 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -3.319 2.079 2.180 1.00 0.00 H new ATOM 682 N PHE A 49 -1.670 -0.673 0.037 1.00 0.00 N ATOM 683 CA PHE A 49 -0.734 -1.709 0.382 1.00 0.00 C ATOM 684 C PHE A 49 0.675 -1.247 0.090 1.00 0.00 C ATOM 685 O PHE A 49 1.035 -1.002 -1.072 1.00 0.00 O ATOM 686 CB PHE A 49 -1.027 -3.024 -0.367 1.00 0.00 C ATOM 687 CG PHE A 49 -2.262 -3.788 0.089 1.00 0.00 C ATOM 688 CD1 PHE A 49 -3.522 -3.455 -0.371 1.00 0.00 C ATOM 689 CD2 PHE A 49 -2.143 -4.857 0.964 1.00 0.00 C ATOM 690 CE1 PHE A 49 -4.639 -4.166 0.032 1.00 0.00 C ATOM 691 CE2 PHE A 49 -3.257 -5.571 1.372 1.00 0.00 C ATOM 692 CZ PHE A 49 -4.506 -5.224 0.904 1.00 0.00 C ATOM 0 H PHE A 49 -1.596 -0.347 -0.927 1.00 0.00 H new ATOM 0 HA PHE A 49 -0.840 -1.910 1.448 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -1.134 -2.799 -1.428 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -0.161 -3.678 -0.266 1.00 0.00 H new ATOM 0 HD1 PHE A 49 -3.637 -2.627 -1.055 1.00 0.00 H new ATOM 0 HD2 PHE A 49 -1.167 -5.137 1.333 1.00 0.00 H new ATOM 0 HE1 PHE A 49 -5.616 -3.891 -0.338 1.00 0.00 H new ATOM 0 HE2 PHE A 49 -3.147 -6.399 2.056 1.00 0.00 H new ATOM 0 HZ PHE A 49 -5.377 -5.779 1.220 1.00 0.00 H new ATOM 702 N CYS A 50 1.453 -1.124 1.129 1.00 0.00 N ATOM 703 CA CYS A 50 2.834 -0.705 1.047 1.00 0.00 C ATOM 704 C CYS A 50 3.662 -1.833 0.474 1.00 0.00 C ATOM 705 O CYS A 50 3.365 -3.001 0.704 1.00 0.00 O ATOM 706 CB CYS A 50 3.348 -0.348 2.439 1.00 0.00 C ATOM 707 SG CYS A 50 2.333 0.884 3.316 1.00 0.00 S ATOM 0 H CYS A 50 1.142 -1.316 2.081 1.00 0.00 H new ATOM 0 HA CYS A 50 2.912 0.171 0.403 1.00 0.00 H new ATOM 0 HB2 CYS A 50 3.397 -1.256 3.040 1.00 0.00 H new ATOM 0 HB3 CYS A 50 4.366 0.032 2.352 1.00 0.00 H new ATOM 712 N LYS A 51 4.676 -1.506 -0.262 1.00 0.00 N ATOM 713 CA LYS A 51 5.497 -2.513 -0.879 1.00 0.00 C ATOM 714 C LYS A 51 6.794 -2.666 -0.123 1.00 0.00 C ATOM 715 O LYS A 51 7.639 -1.769 -0.141 1.00 0.00 O ATOM 716 CB LYS A 51 5.780 -2.147 -2.322 1.00 0.00 C ATOM 717 CG LYS A 51 4.546 -2.028 -3.191 1.00 0.00 C ATOM 718 CD LYS A 51 4.921 -1.534 -4.563 1.00 0.00 C ATOM 719 CE LYS A 51 3.715 -1.381 -5.464 1.00 0.00 C ATOM 720 NZ LYS A 51 4.094 -0.784 -6.758 1.00 0.00 N ATOM 0 H LYS A 51 4.961 -0.546 -0.454 1.00 0.00 H new ATOM 0 HA LYS A 51 4.960 -3.461 -0.854 1.00 0.00 H new ATOM 0 HB2 LYS A 51 6.318 -1.199 -2.345 1.00 0.00 H new ATOM 0 HB3 LYS A 51 6.441 -2.900 -2.752 1.00 0.00 H new ATOM 0 HG2 LYS A 51 4.052 -2.997 -3.268 1.00 0.00 H new ATOM 0 HG3 LYS A 51 3.834 -1.342 -2.732 1.00 0.00 H new ATOM 0 HD2 LYS A 51 5.431 -0.575 -4.475 1.00 0.00 H new ATOM 0 HD3 LYS A 51 5.626 -2.230 -5.018 1.00 0.00 H new ATOM 0 HE2 LYS A 51 3.255 -2.355 -5.630 1.00 0.00 H new ATOM 0 HE3 LYS A 51 2.969 -0.755 -4.975 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 3.249 -0.690 -7.357 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 4.512 0.155 -6.598 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 4.789 -1.396 -7.232 1.00 0.00 H new ATOM 734 N ARG A 52 6.938 -3.774 0.562 1.00 0.00 N ATOM 735 CA ARG A 52 8.158 -4.032 1.293 1.00 0.00 C ATOM 736 C ARG A 52 9.110 -4.817 0.429 1.00 0.00 C ATOM 737 O ARG A 52 8.676 -5.590 -0.432 1.00 0.00 O ATOM 738 CB ARG A 52 7.912 -4.775 2.623 1.00 0.00 C ATOM 739 CG ARG A 52 7.352 -6.181 2.468 1.00 0.00 C ATOM 740 CD ARG A 52 7.204 -6.899 3.805 1.00 0.00 C ATOM 741 NE ARG A 52 8.490 -7.067 4.505 1.00 0.00 N ATOM 742 CZ ARG A 52 8.660 -7.742 5.650 1.00 0.00 C ATOM 743 NH1 ARG A 52 7.658 -8.421 6.192 1.00 0.00 N ATOM 744 NH2 ARG A 52 9.837 -7.757 6.232 1.00 0.00 N ATOM 0 H ARG A 52 6.233 -4.508 0.630 1.00 0.00 H new ATOM 0 HA ARG A 52 8.593 -3.066 1.548 1.00 0.00 H new ATOM 0 HB2 ARG A 52 8.852 -4.831 3.172 1.00 0.00 H new ATOM 0 HB3 ARG A 52 7.223 -4.188 3.230 1.00 0.00 H new ATOM 0 HG2 ARG A 52 6.380 -6.130 1.977 1.00 0.00 H new ATOM 0 HG3 ARG A 52 8.008 -6.761 1.818 1.00 0.00 H new ATOM 0 HD2 ARG A 52 6.520 -6.337 4.441 1.00 0.00 H new ATOM 0 HD3 ARG A 52 6.754 -7.878 3.639 1.00 0.00 H new ATOM 0 HE ARG A 52 9.314 -6.636 4.086 1.00 0.00 H new ATOM 0 HH11 ARG A 52 6.745 -8.433 5.737 1.00 0.00 H new ATOM 0 HH12 ARG A 52 7.800 -8.931 7.064 1.00 0.00 H new ATOM 0 HH21 ARG A 52 10.620 -7.255 5.812 1.00 0.00 H new ATOM 0 HH22 ARG A 52 9.968 -8.270 7.104 1.00 0.00 H new ATOM 758 N GLN A 53 10.383 -4.629 0.659 1.00 0.00 N ATOM 759 CA GLN A 53 11.411 -5.316 -0.074 1.00 0.00 C ATOM 760 C GLN A 53 11.544 -6.733 0.464 1.00 0.00 C ATOM 761 O GLN A 53 11.807 -6.925 1.662 1.00 0.00 O ATOM 762 CB GLN A 53 12.738 -4.596 0.115 1.00 0.00 C ATOM 763 CG GLN A 53 13.874 -5.172 -0.694 1.00 0.00 C ATOM 764 CD GLN A 53 15.211 -4.676 -0.224 1.00 0.00 C ATOM 765 OE1 GLN A 53 15.712 -3.649 -0.682 1.00 0.00 O ATOM 766 NE2 GLN A 53 15.799 -5.394 0.694 1.00 0.00 N ATOM 0 H GLN A 53 10.738 -3.988 1.368 1.00 0.00 H new ATOM 0 HA GLN A 53 11.149 -5.337 -1.132 1.00 0.00 H new ATOM 0 HB2 GLN A 53 12.611 -3.547 -0.153 1.00 0.00 H new ATOM 0 HB3 GLN A 53 13.007 -4.625 1.171 1.00 0.00 H new ATOM 0 HG2 GLN A 53 13.849 -6.260 -0.630 1.00 0.00 H new ATOM 0 HG3 GLN A 53 13.740 -4.911 -1.744 1.00 0.00 H new ATOM 0 HE21 GLN A 53 15.349 -6.239 1.047 1.00 0.00 H new ATOM 0 HE22 GLN A 53 16.708 -5.110 1.059 1.00 0.00 H new ATOM 775 N CYS A 54 11.350 -7.704 -0.375 1.00 0.00 N ATOM 776 CA CYS A 54 11.503 -9.071 0.030 1.00 0.00 C ATOM 777 C CYS A 54 12.590 -9.705 -0.812 1.00 0.00 C ATOM 778 O CYS A 54 13.785 -9.428 -0.541 1.00 0.00 O ATOM 779 CB CYS A 54 10.175 -9.825 -0.094 1.00 0.00 C ATOM 780 SG CYS A 54 8.824 -9.128 0.927 1.00 0.00 S ATOM 781 OXT CYS A 54 12.295 -10.444 -1.770 1.00 0.00 O ATOM 0 H CYS A 54 11.084 -7.575 -1.351 1.00 0.00 H new ATOM 0 HA CYS A 54 11.795 -9.119 1.079 1.00 0.00 H new ATOM 0 HB2 CYS A 54 9.865 -9.824 -1.139 1.00 0.00 H new ATOM 0 HB3 CYS A 54 10.332 -10.865 0.191 1.00 0.00 H new