USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=15 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 Single : A 4 LYS NZ :NH3+ 166:sc= -0.03 (180deg=-0.206) USER MOD Single : A 10 SER OG : rot -66:sc= 1.42 USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.127 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 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+ -166:sc= -0.0234 (180deg=-0.226) USER MOD Single : A 24 SER OG : rot -26:sc= 1.27 USER MOD Single : A 25 GLN : amide:sc= -0.186 K(o=-0.19,f=-0.76) USER MOD Single : A 26 GLN : amide:sc= -0.105 X(o=-0.1,f=-0.45) USER MOD Single : A 28 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.136) 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 HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 GLN : amide:sc= -0.912 K(o=-0.91,f=-0.0081) USER MOD Single : A 45 SER OG : rot 180:sc= -0.0108 USER MOD Single : A 47 LYS NZ :NH3+ 168:sc= 1.23 (180deg=1.08) USER MOD Single : A 51 LYS NZ :NH3+ 143:sc= 1.09 (180deg=-0.233) USER MOD Single : A 53 GLN : amide:sc= -0.658 K(o=-0.66,f=0) USER MOD ----------------------------------------------------------------- ATOM 38 N LYS A 4 12.214 -7.889 -5.515 1.00 0.00 N ATOM 39 CA LYS A 4 10.829 -8.271 -5.504 1.00 0.00 C ATOM 40 C LYS A 4 10.166 -7.619 -4.326 1.00 0.00 C ATOM 41 O LYS A 4 10.736 -7.570 -3.239 1.00 0.00 O ATOM 42 CB LYS A 4 10.648 -9.796 -5.490 1.00 0.00 C ATOM 43 CG LYS A 4 10.665 -10.461 -6.881 1.00 0.00 C ATOM 44 CD LYS A 4 11.958 -10.232 -7.665 1.00 0.00 C ATOM 45 CE LYS A 4 13.146 -10.963 -7.060 1.00 0.00 C ATOM 46 NZ LYS A 4 12.976 -12.431 -7.081 1.00 0.00 N ATOM 0 HA LYS A 4 10.356 -7.928 -6.424 1.00 0.00 H new ATOM 0 HB2 LYS A 4 11.439 -10.236 -4.882 1.00 0.00 H new ATOM 0 HB3 LYS A 4 9.702 -10.031 -5.002 1.00 0.00 H new ATOM 0 HG2 LYS A 4 10.510 -11.533 -6.762 1.00 0.00 H new ATOM 0 HG3 LYS A 4 9.826 -10.081 -7.464 1.00 0.00 H new ATOM 0 HD2 LYS A 4 11.818 -10.563 -8.694 1.00 0.00 H new ATOM 0 HD3 LYS A 4 12.173 -9.164 -7.700 1.00 0.00 H new ATOM 0 HE2 LYS A 4 14.050 -10.697 -7.608 1.00 0.00 H new ATOM 0 HE3 LYS A 4 13.288 -10.631 -6.031 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 13.889 -12.889 -6.884 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 12.285 -12.711 -6.356 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 12.635 -12.728 -8.018 1.00 0.00 H new ATOM 60 N LEU A 5 9.010 -7.069 -4.531 1.00 0.00 N ATOM 61 CA LEU A 5 8.362 -6.353 -3.472 1.00 0.00 C ATOM 62 C LEU A 5 7.146 -7.093 -2.999 1.00 0.00 C ATOM 63 O LEU A 5 6.418 -7.698 -3.796 1.00 0.00 O ATOM 64 CB LEU A 5 7.986 -4.940 -3.916 1.00 0.00 C ATOM 65 CG LEU A 5 9.108 -4.128 -4.565 1.00 0.00 C ATOM 66 CD1 LEU A 5 8.607 -2.772 -5.008 1.00 0.00 C ATOM 67 CD2 LEU A 5 10.295 -3.977 -3.629 1.00 0.00 C ATOM 0 H LEU A 5 8.498 -7.100 -5.412 1.00 0.00 H new ATOM 0 HA LEU A 5 9.064 -6.274 -2.642 1.00 0.00 H new ATOM 0 HB2 LEU A 5 7.158 -5.009 -4.621 1.00 0.00 H new ATOM 0 HB3 LEU A 5 7.621 -4.391 -3.048 1.00 0.00 H new ATOM 0 HG LEU A 5 9.442 -4.676 -5.446 1.00 0.00 H new ATOM 0 HD11 LEU A 5 9.424 -2.214 -5.466 1.00 0.00 H new ATOM 0 HD12 LEU A 5 7.803 -2.900 -5.733 1.00 0.00 H new ATOM 0 HD13 LEU A 5 8.232 -2.223 -4.144 1.00 0.00 H new ATOM 0 HD21 LEU A 5 11.074 -3.395 -4.121 1.00 0.00 H new ATOM 0 HD22 LEU A 5 9.979 -3.465 -2.720 1.00 0.00 H new ATOM 0 HD23 LEU A 5 10.685 -4.962 -3.374 1.00 0.00 H new ATOM 79 N CYS A 6 6.931 -7.055 -1.732 1.00 0.00 N ATOM 80 CA CYS A 6 5.789 -7.709 -1.133 1.00 0.00 C ATOM 81 C CYS A 6 4.789 -6.649 -0.699 1.00 0.00 C ATOM 82 O CYS A 6 5.175 -5.641 -0.089 1.00 0.00 O ATOM 83 CB CYS A 6 6.229 -8.549 0.063 1.00 0.00 C ATOM 84 SG CYS A 6 7.573 -9.725 -0.305 1.00 0.00 S ATOM 0 H CYS A 6 7.535 -6.572 -1.067 1.00 0.00 H new ATOM 0 HA CYS A 6 5.322 -8.374 -1.860 1.00 0.00 H new ATOM 0 HB2 CYS A 6 6.553 -7.882 0.862 1.00 0.00 H new ATOM 0 HB3 CYS A 6 5.369 -9.103 0.440 1.00 0.00 H new ATOM 89 N ASP A 7 3.529 -6.860 -1.025 1.00 0.00 N ATOM 90 CA ASP A 7 2.472 -5.896 -0.722 1.00 0.00 C ATOM 91 C ASP A 7 1.978 -6.075 0.694 1.00 0.00 C ATOM 92 O ASP A 7 1.343 -7.090 1.032 1.00 0.00 O ATOM 93 CB ASP A 7 1.295 -6.023 -1.705 1.00 0.00 C ATOM 94 CG ASP A 7 1.670 -5.722 -3.134 1.00 0.00 C ATOM 95 OD1 ASP A 7 1.602 -4.556 -3.562 1.00 0.00 O ATOM 96 OD2 ASP A 7 2.051 -6.663 -3.870 1.00 0.00 O ATOM 0 H ASP A 7 3.203 -7.699 -1.505 1.00 0.00 H new ATOM 0 HA ASP A 7 2.900 -4.899 -0.828 1.00 0.00 H new ATOM 0 HB2 ASP A 7 0.892 -7.034 -1.649 1.00 0.00 H new ATOM 0 HB3 ASP A 7 0.499 -5.345 -1.396 1.00 0.00 H new ATOM 101 N VAL A 8 2.279 -5.120 1.516 1.00 0.00 N ATOM 102 CA VAL A 8 1.891 -5.119 2.908 1.00 0.00 C ATOM 103 C VAL A 8 0.647 -4.269 3.056 1.00 0.00 C ATOM 104 O VAL A 8 0.646 -3.127 2.621 1.00 0.00 O ATOM 105 CB VAL A 8 3.011 -4.503 3.798 1.00 0.00 C ATOM 106 CG1 VAL A 8 2.634 -4.528 5.276 1.00 0.00 C ATOM 107 CG2 VAL A 8 4.327 -5.213 3.578 1.00 0.00 C ATOM 0 H VAL A 8 2.814 -4.296 1.240 1.00 0.00 H new ATOM 0 HA VAL A 8 1.713 -6.147 3.224 1.00 0.00 H new ATOM 0 HB VAL A 8 3.124 -3.461 3.500 1.00 0.00 H new ATOM 0 HG11 VAL A 8 3.440 -4.090 5.865 1.00 0.00 H new ATOM 0 HG12 VAL A 8 1.720 -3.954 5.428 1.00 0.00 H new ATOM 0 HG13 VAL A 8 2.472 -5.558 5.593 1.00 0.00 H new ATOM 0 HG21 VAL A 8 5.093 -4.764 4.211 1.00 0.00 H new ATOM 0 HG22 VAL A 8 4.218 -6.267 3.832 1.00 0.00 H new ATOM 0 HG23 VAL A 8 4.620 -5.120 2.532 1.00 0.00 H new ATOM 117 N PRO A 9 -0.435 -4.810 3.636 1.00 0.00 N ATOM 118 CA PRO A 9 -1.648 -4.046 3.858 1.00 0.00 C ATOM 119 C PRO A 9 -1.363 -2.883 4.784 1.00 0.00 C ATOM 120 O PRO A 9 -1.006 -3.084 5.953 1.00 0.00 O ATOM 121 CB PRO A 9 -2.602 -5.032 4.541 1.00 0.00 C ATOM 122 CG PRO A 9 -2.027 -6.380 4.293 1.00 0.00 C ATOM 123 CD PRO A 9 -0.552 -6.191 4.126 1.00 0.00 C ATOM 0 HA PRO A 9 -2.058 -3.636 2.935 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -2.678 -4.828 5.609 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.608 -4.953 4.129 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.240 -7.051 5.125 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -2.464 -6.829 3.401 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -0.021 -6.329 5.068 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -0.134 -6.905 3.417 1.00 0.00 H new ATOM 131 N SER A 10 -1.449 -1.691 4.260 1.00 0.00 N ATOM 132 CA SER A 10 -1.192 -0.516 5.026 1.00 0.00 C ATOM 133 C SER A 10 -2.269 -0.332 6.089 1.00 0.00 C ATOM 134 O SER A 10 -3.423 -0.023 5.771 1.00 0.00 O ATOM 135 CB SER A 10 -1.146 0.680 4.092 1.00 0.00 C ATOM 136 OG SER A 10 -0.292 0.402 3.000 1.00 0.00 O ATOM 0 H SER A 10 -1.700 -1.513 3.288 1.00 0.00 H new ATOM 0 HA SER A 10 -0.233 -0.611 5.536 1.00 0.00 H new ATOM 0 HB2 SER A 10 -2.149 0.911 3.732 1.00 0.00 H new ATOM 0 HB3 SER A 10 -0.790 1.559 4.629 1.00 0.00 H new ATOM 0 HG SER A 10 0.629 0.308 3.321 1.00 0.00 H new ATOM 142 N GLY A 11 -1.898 -0.547 7.342 1.00 0.00 N ATOM 143 CA GLY A 11 -2.825 -0.388 8.449 1.00 0.00 C ATOM 144 C GLY A 11 -3.141 1.063 8.674 1.00 0.00 C ATOM 145 O GLY A 11 -4.120 1.415 9.337 1.00 0.00 O ATOM 0 H GLY A 11 -0.958 -0.833 7.617 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -3.743 -0.937 8.242 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -2.395 -0.816 9.354 1.00 0.00 H new ATOM 149 N THR A 12 -2.300 1.896 8.109 1.00 0.00 N ATOM 150 CA THR A 12 -2.450 3.314 8.138 1.00 0.00 C ATOM 151 C THR A 12 -3.664 3.731 7.296 1.00 0.00 C ATOM 152 O THR A 12 -4.466 4.585 7.695 1.00 0.00 O ATOM 153 CB THR A 12 -1.171 3.960 7.570 1.00 0.00 C ATOM 154 OG1 THR A 12 -0.846 3.328 6.312 1.00 0.00 O ATOM 155 CG2 THR A 12 -0.005 3.793 8.532 1.00 0.00 C ATOM 0 H THR A 12 -1.470 1.587 7.603 1.00 0.00 H new ATOM 0 HA THR A 12 -2.608 3.646 9.164 1.00 0.00 H new ATOM 0 HB THR A 12 -1.349 5.026 7.426 1.00 0.00 H new ATOM 0 HG1 THR A 12 -0.034 3.734 5.942 1.00 0.00 H new ATOM 0 HG21 THR A 12 0.886 4.257 8.108 1.00 0.00 H new ATOM 0 HG22 THR A 12 -0.246 4.270 9.482 1.00 0.00 H new ATOM 0 HG23 THR A 12 0.182 2.732 8.696 1.00 0.00 H new ATOM 163 N TRP A 13 -3.822 3.082 6.167 1.00 0.00 N ATOM 164 CA TRP A 13 -4.870 3.404 5.251 1.00 0.00 C ATOM 165 C TRP A 13 -6.025 2.441 5.441 1.00 0.00 C ATOM 166 O TRP A 13 -5.995 1.294 4.956 1.00 0.00 O ATOM 167 CB TRP A 13 -4.348 3.310 3.822 1.00 0.00 C ATOM 168 CG TRP A 13 -5.248 3.915 2.782 1.00 0.00 C ATOM 169 CD1 TRP A 13 -6.435 3.423 2.309 1.00 0.00 C ATOM 170 CD2 TRP A 13 -4.997 5.117 2.054 1.00 0.00 C ATOM 171 NE1 TRP A 13 -6.948 4.276 1.364 1.00 0.00 N ATOM 172 CE2 TRP A 13 -6.076 5.315 1.181 1.00 0.00 C ATOM 173 CE3 TRP A 13 -3.962 6.050 2.068 1.00 0.00 C ATOM 174 CZ2 TRP A 13 -6.152 6.410 0.330 1.00 0.00 C ATOM 175 CZ3 TRP A 13 -4.035 7.133 1.222 1.00 0.00 C ATOM 176 CH2 TRP A 13 -5.123 7.305 0.363 1.00 0.00 C ATOM 0 H TRP A 13 -3.221 2.315 5.864 1.00 0.00 H new ATOM 0 HA TRP A 13 -5.216 4.420 5.439 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -3.376 3.801 3.772 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -4.187 2.260 3.577 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -6.898 2.502 2.631 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -7.836 4.155 0.877 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -3.118 5.925 2.730 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -6.994 6.548 -0.333 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -3.238 7.862 1.222 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -5.150 8.165 -0.289 1.00 0.00 H new ATOM 187 N SER A 14 -7.010 2.877 6.148 1.00 0.00 N ATOM 188 CA SER A 14 -8.179 2.099 6.356 1.00 0.00 C ATOM 189 C SER A 14 -9.282 2.733 5.529 1.00 0.00 C ATOM 190 O SER A 14 -9.714 3.867 5.814 1.00 0.00 O ATOM 191 CB SER A 14 -8.536 2.075 7.856 1.00 0.00 C ATOM 192 OG SER A 14 -9.496 1.068 8.159 1.00 0.00 O ATOM 0 H SER A 14 -7.026 3.791 6.601 1.00 0.00 H new ATOM 0 HA SER A 14 -8.032 1.063 6.050 1.00 0.00 H new ATOM 0 HB2 SER A 14 -7.633 1.903 8.441 1.00 0.00 H new ATOM 0 HB3 SER A 14 -8.926 3.049 8.152 1.00 0.00 H new ATOM 0 HG SER A 14 -9.695 1.084 9.119 1.00 0.00 H new ATOM 198 N GLY A 15 -9.670 2.054 4.481 1.00 0.00 N ATOM 199 CA GLY A 15 -10.682 2.555 3.608 1.00 0.00 C ATOM 200 C GLY A 15 -10.328 2.294 2.175 1.00 0.00 C ATOM 201 O GLY A 15 -9.379 1.544 1.895 1.00 0.00 O ATOM 0 H GLY A 15 -9.292 1.145 4.216 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -11.637 2.084 3.843 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -10.808 3.626 3.767 1.00 0.00 H new ATOM 205 N HIS A 16 -11.051 2.920 1.283 1.00 0.00 N ATOM 206 CA HIS A 16 -10.848 2.758 -0.140 1.00 0.00 C ATOM 207 C HIS A 16 -9.592 3.502 -0.582 1.00 0.00 C ATOM 208 O HIS A 16 -9.373 4.659 -0.207 1.00 0.00 O ATOM 209 CB HIS A 16 -12.090 3.271 -0.906 1.00 0.00 C ATOM 210 CG HIS A 16 -12.010 3.164 -2.411 1.00 0.00 C ATOM 211 ND1 HIS A 16 -12.350 2.035 -3.120 1.00 0.00 N ATOM 212 CD2 HIS A 16 -11.634 4.081 -3.336 1.00 0.00 C ATOM 213 CE1 HIS A 16 -12.177 2.284 -4.415 1.00 0.00 C ATOM 214 NE2 HIS A 16 -11.740 3.519 -4.607 1.00 0.00 N ATOM 0 H HIS A 16 -11.805 3.563 1.522 1.00 0.00 H new ATOM 0 HA HIS A 16 -10.712 1.700 -0.366 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -12.963 2.714 -0.565 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -12.254 4.315 -0.641 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -11.305 5.087 -3.122 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -12.368 1.573 -5.205 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -11.526 3.966 -5.499 1.00 0.00 H new ATOM 222 N CYS A 17 -8.753 2.825 -1.307 1.00 0.00 N ATOM 223 CA CYS A 17 -7.573 3.422 -1.860 1.00 0.00 C ATOM 224 C CYS A 17 -7.854 3.806 -3.289 1.00 0.00 C ATOM 225 O CYS A 17 -7.869 2.957 -4.181 1.00 0.00 O ATOM 226 CB CYS A 17 -6.389 2.449 -1.808 1.00 0.00 C ATOM 227 SG CYS A 17 -4.753 3.168 -2.232 1.00 0.00 S ATOM 0 H CYS A 17 -8.868 1.837 -1.533 1.00 0.00 H new ATOM 0 HA CYS A 17 -7.310 4.303 -1.275 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -6.332 2.028 -0.804 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -6.591 1.623 -2.490 1.00 0.00 H new ATOM 232 N GLY A 18 -8.186 5.041 -3.486 1.00 0.00 N ATOM 233 CA GLY A 18 -8.373 5.550 -4.811 1.00 0.00 C ATOM 234 C GLY A 18 -7.251 6.482 -5.159 1.00 0.00 C ATOM 235 O GLY A 18 -6.811 6.559 -6.305 1.00 0.00 O ATOM 0 H GLY A 18 -8.335 5.722 -2.742 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -8.409 4.727 -5.525 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -9.327 6.073 -4.878 1.00 0.00 H new ATOM 239 N SER A 19 -6.779 7.178 -4.154 1.00 0.00 N ATOM 240 CA SER A 19 -5.712 8.119 -4.290 1.00 0.00 C ATOM 241 C SER A 19 -4.352 7.394 -4.172 1.00 0.00 C ATOM 242 O SER A 19 -3.836 7.168 -3.066 1.00 0.00 O ATOM 243 CB SER A 19 -5.879 9.183 -3.212 1.00 0.00 C ATOM 244 OG SER A 19 -7.225 9.681 -3.208 1.00 0.00 O ATOM 0 H SER A 19 -7.138 7.099 -3.203 1.00 0.00 H new ATOM 0 HA SER A 19 -5.738 8.597 -5.269 1.00 0.00 H new ATOM 0 HB2 SER A 19 -5.637 8.763 -2.236 1.00 0.00 H new ATOM 0 HB3 SER A 19 -5.182 10.002 -3.389 1.00 0.00 H new ATOM 0 HG SER A 19 -7.320 10.362 -2.510 1.00 0.00 H new ATOM 250 N SER A 20 -3.812 7.020 -5.313 1.00 0.00 N ATOM 251 CA SER A 20 -2.601 6.233 -5.409 1.00 0.00 C ATOM 252 C SER A 20 -1.358 6.977 -4.894 1.00 0.00 C ATOM 253 O SER A 20 -0.613 6.442 -4.067 1.00 0.00 O ATOM 254 CB SER A 20 -2.426 5.808 -6.853 1.00 0.00 C ATOM 255 OG SER A 20 -3.627 5.203 -7.318 1.00 0.00 O ATOM 0 H SER A 20 -4.212 7.260 -6.220 1.00 0.00 H new ATOM 0 HA SER A 20 -2.703 5.360 -4.764 1.00 0.00 H new ATOM 0 HB2 SER A 20 -2.179 6.672 -7.470 1.00 0.00 H new ATOM 0 HB3 SER A 20 -1.596 5.107 -6.939 1.00 0.00 H new ATOM 0 HG SER A 20 -3.515 4.929 -8.252 1.00 0.00 H new ATOM 261 N SER A 21 -1.168 8.216 -5.334 1.00 0.00 N ATOM 262 CA SER A 21 -0.008 8.999 -4.942 1.00 0.00 C ATOM 263 C SER A 21 -0.064 9.311 -3.448 1.00 0.00 C ATOM 264 O SER A 21 0.965 9.298 -2.754 1.00 0.00 O ATOM 265 CB SER A 21 0.050 10.281 -5.768 1.00 0.00 C ATOM 266 OG SER A 21 0.004 9.975 -7.161 1.00 0.00 O ATOM 0 H SER A 21 -1.807 8.699 -5.965 1.00 0.00 H new ATOM 0 HA SER A 21 0.898 8.424 -5.132 1.00 0.00 H new ATOM 0 HB2 SER A 21 -0.785 10.930 -5.504 1.00 0.00 H new ATOM 0 HB3 SER A 21 0.964 10.828 -5.539 1.00 0.00 H new ATOM 0 HG SER A 21 0.040 10.806 -7.680 1.00 0.00 H new ATOM 272 N LYS A 22 -1.275 9.534 -2.952 1.00 0.00 N ATOM 273 CA LYS A 22 -1.492 9.791 -1.540 1.00 0.00 C ATOM 274 C LYS A 22 -1.119 8.556 -0.732 1.00 0.00 C ATOM 275 O LYS A 22 -0.432 8.659 0.279 1.00 0.00 O ATOM 276 CB LYS A 22 -2.941 10.225 -1.281 1.00 0.00 C ATOM 277 CG LYS A 22 -3.316 11.559 -1.938 1.00 0.00 C ATOM 278 CD LYS A 22 -2.550 12.728 -1.325 1.00 0.00 C ATOM 279 CE LYS A 22 -2.805 14.037 -2.070 1.00 0.00 C ATOM 280 NZ LYS A 22 -2.326 13.997 -3.467 1.00 0.00 N ATOM 0 H LYS A 22 -2.126 9.541 -3.515 1.00 0.00 H new ATOM 0 HA LYS A 22 -0.851 10.613 -1.222 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -3.613 9.449 -1.647 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -3.100 10.303 -0.206 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -3.108 11.509 -3.007 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -4.387 11.729 -1.829 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -2.841 12.843 -0.281 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -1.483 12.507 -1.336 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -3.873 14.253 -2.062 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -2.310 14.853 -1.543 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -2.302 14.962 -3.854 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -1.370 13.589 -3.495 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -2.969 13.411 -4.038 1.00 0.00 H new ATOM 294 N CYS A 23 -1.544 7.394 -1.218 1.00 0.00 N ATOM 295 CA CYS A 23 -1.179 6.099 -0.642 1.00 0.00 C ATOM 296 C CYS A 23 0.348 5.954 -0.571 1.00 0.00 C ATOM 297 O CYS A 23 0.903 5.634 0.491 1.00 0.00 O ATOM 298 CB CYS A 23 -1.820 4.968 -1.481 1.00 0.00 C ATOM 299 SG CYS A 23 -1.121 3.281 -1.274 1.00 0.00 S ATOM 0 H CYS A 23 -2.157 7.321 -2.030 1.00 0.00 H new ATOM 0 HA CYS A 23 -1.558 6.031 0.378 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -2.882 4.927 -1.240 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -1.742 5.241 -2.533 1.00 0.00 H new ATOM 304 N SER A 24 1.024 6.256 -1.680 1.00 0.00 N ATOM 305 CA SER A 24 2.467 6.164 -1.753 1.00 0.00 C ATOM 306 C SER A 24 3.154 7.067 -0.713 1.00 0.00 C ATOM 307 O SER A 24 3.965 6.593 0.098 1.00 0.00 O ATOM 308 CB SER A 24 2.938 6.538 -3.158 1.00 0.00 C ATOM 309 OG SER A 24 2.254 5.781 -4.139 1.00 0.00 O ATOM 0 H SER A 24 0.582 6.569 -2.544 1.00 0.00 H new ATOM 0 HA SER A 24 2.746 5.134 -1.531 1.00 0.00 H new ATOM 0 HB2 SER A 24 2.770 7.601 -3.331 1.00 0.00 H new ATOM 0 HB3 SER A 24 4.011 6.367 -3.244 1.00 0.00 H new ATOM 0 HG SER A 24 1.957 4.933 -3.749 1.00 0.00 H new ATOM 315 N GLN A 25 2.791 8.339 -0.706 1.00 0.00 N ATOM 316 CA GLN A 25 3.441 9.304 0.155 1.00 0.00 C ATOM 317 C GLN A 25 3.125 9.067 1.625 1.00 0.00 C ATOM 318 O GLN A 25 4.035 9.095 2.461 1.00 0.00 O ATOM 319 CB GLN A 25 3.093 10.734 -0.245 1.00 0.00 C ATOM 320 CG GLN A 25 3.471 11.102 -1.679 1.00 0.00 C ATOM 321 CD GLN A 25 4.942 10.876 -1.996 1.00 0.00 C ATOM 322 OE1 GLN A 25 5.806 10.955 -1.130 1.00 0.00 O ATOM 323 NE2 GLN A 25 5.235 10.617 -3.241 1.00 0.00 N ATOM 0 H GLN A 25 2.048 8.725 -1.289 1.00 0.00 H new ATOM 0 HA GLN A 25 4.514 9.164 0.023 1.00 0.00 H new ATOM 0 HB2 GLN A 25 2.021 10.883 -0.116 1.00 0.00 H new ATOM 0 HB3 GLN A 25 3.595 11.421 0.437 1.00 0.00 H new ATOM 0 HG2 GLN A 25 2.865 10.515 -2.368 1.00 0.00 H new ATOM 0 HG3 GLN A 25 3.227 12.150 -1.853 1.00 0.00 H new ATOM 0 HE21 GLN A 25 4.493 10.558 -3.938 1.00 0.00 H new ATOM 0 HE22 GLN A 25 6.206 10.474 -3.517 1.00 0.00 H new ATOM 332 N GLN A 26 1.854 8.797 1.940 1.00 0.00 N ATOM 333 CA GLN A 26 1.444 8.564 3.326 1.00 0.00 C ATOM 334 C GLN A 26 2.165 7.349 3.885 1.00 0.00 C ATOM 335 O GLN A 26 2.694 7.389 4.997 1.00 0.00 O ATOM 336 CB GLN A 26 -0.074 8.372 3.445 1.00 0.00 C ATOM 337 CG GLN A 26 -0.564 8.217 4.885 1.00 0.00 C ATOM 338 CD GLN A 26 -2.049 7.935 4.985 1.00 0.00 C ATOM 339 OE1 GLN A 26 -2.833 8.354 4.143 1.00 0.00 O ATOM 340 NE2 GLN A 26 -2.446 7.237 6.018 1.00 0.00 N ATOM 0 H GLN A 26 1.097 8.735 1.259 1.00 0.00 H new ATOM 0 HA GLN A 26 1.715 9.447 3.904 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -0.576 9.226 2.990 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -0.365 7.490 2.875 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -0.014 7.406 5.363 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -0.336 9.127 5.439 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -1.765 6.904 6.700 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -3.436 7.026 6.141 1.00 0.00 H new ATOM 349 N CYS A 27 2.212 6.288 3.100 1.00 0.00 N ATOM 350 CA CYS A 27 2.898 5.074 3.497 1.00 0.00 C ATOM 351 C CYS A 27 4.380 5.329 3.732 1.00 0.00 C ATOM 352 O CYS A 27 4.922 4.937 4.760 1.00 0.00 O ATOM 353 CB CYS A 27 2.717 3.972 2.450 1.00 0.00 C ATOM 354 SG CYS A 27 3.820 2.545 2.693 1.00 0.00 S ATOM 0 H CYS A 27 1.779 6.244 2.177 1.00 0.00 H new ATOM 0 HA CYS A 27 2.452 4.741 4.434 1.00 0.00 H new ATOM 0 HB2 CYS A 27 1.683 3.629 2.472 1.00 0.00 H new ATOM 0 HB3 CYS A 27 2.893 4.392 1.459 1.00 0.00 H new ATOM 359 N LYS A 28 5.003 6.042 2.806 1.00 0.00 N ATOM 360 CA LYS A 28 6.435 6.305 2.855 1.00 0.00 C ATOM 361 C LYS A 28 6.802 7.299 3.972 1.00 0.00 C ATOM 362 O LYS A 28 7.943 7.330 4.439 1.00 0.00 O ATOM 363 CB LYS A 28 6.902 6.808 1.483 1.00 0.00 C ATOM 364 CG LYS A 28 8.406 6.991 1.333 1.00 0.00 C ATOM 365 CD LYS A 28 8.778 7.354 -0.097 1.00 0.00 C ATOM 366 CE LYS A 28 8.274 8.731 -0.508 1.00 0.00 C ATOM 367 NZ LYS A 28 8.902 9.812 0.277 1.00 0.00 N ATOM 0 H LYS A 28 4.532 6.454 2.001 1.00 0.00 H new ATOM 0 HA LYS A 28 6.951 5.375 3.092 1.00 0.00 H new ATOM 0 HB2 LYS A 28 6.561 6.106 0.722 1.00 0.00 H new ATOM 0 HB3 LYS A 28 6.415 7.761 1.279 1.00 0.00 H new ATOM 0 HG2 LYS A 28 8.749 7.773 2.010 1.00 0.00 H new ATOM 0 HG3 LYS A 28 8.917 6.073 1.622 1.00 0.00 H new ATOM 0 HD2 LYS A 28 9.862 7.322 -0.204 1.00 0.00 H new ATOM 0 HD3 LYS A 28 8.368 6.605 -0.775 1.00 0.00 H new ATOM 0 HE2 LYS A 28 8.477 8.889 -1.567 1.00 0.00 H new ATOM 0 HE3 LYS A 28 7.192 8.773 -0.381 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 8.676 10.731 -0.154 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 8.540 9.789 1.252 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 9.933 9.679 0.288 1.00 0.00 H new ATOM 381 N ASP A 29 5.846 8.106 4.394 1.00 0.00 N ATOM 382 CA ASP A 29 6.108 9.060 5.464 1.00 0.00 C ATOM 383 C ASP A 29 5.841 8.462 6.839 1.00 0.00 C ATOM 384 O ASP A 29 6.648 8.621 7.762 1.00 0.00 O ATOM 385 CB ASP A 29 5.317 10.358 5.284 1.00 0.00 C ATOM 386 CG ASP A 29 5.581 11.352 6.400 1.00 0.00 C ATOM 387 OD1 ASP A 29 6.751 11.739 6.613 1.00 0.00 O ATOM 388 OD2 ASP A 29 4.623 11.792 7.066 1.00 0.00 O ATOM 0 H ASP A 29 4.896 8.124 4.022 1.00 0.00 H new ATOM 0 HA ASP A 29 7.169 9.302 5.402 1.00 0.00 H new ATOM 0 HB2 ASP A 29 5.579 10.811 4.328 1.00 0.00 H new ATOM 0 HB3 ASP A 29 4.252 10.130 5.248 1.00 0.00 H new ATOM 393 N ARG A 30 4.736 7.753 6.978 1.00 0.00 N ATOM 394 CA ARG A 30 4.368 7.178 8.269 1.00 0.00 C ATOM 395 C ARG A 30 5.228 5.960 8.578 1.00 0.00 C ATOM 396 O ARG A 30 5.792 5.840 9.667 1.00 0.00 O ATOM 397 CB ARG A 30 2.878 6.834 8.318 1.00 0.00 C ATOM 398 CG ARG A 30 1.967 8.027 8.034 1.00 0.00 C ATOM 399 CD ARG A 30 2.168 9.162 9.033 1.00 0.00 C ATOM 400 NE ARG A 30 1.766 8.790 10.394 1.00 0.00 N ATOM 401 CZ ARG A 30 1.937 9.546 11.488 1.00 0.00 C ATOM 402 NH1 ARG A 30 2.537 10.731 11.406 1.00 0.00 N ATOM 403 NH2 ARG A 30 1.501 9.109 12.662 1.00 0.00 N ATOM 0 H ARG A 30 4.079 7.560 6.222 1.00 0.00 H new ATOM 0 HA ARG A 30 4.554 7.927 9.039 1.00 0.00 H new ATOM 0 HB2 ARG A 30 2.671 6.048 7.592 1.00 0.00 H new ATOM 0 HB3 ARG A 30 2.639 6.430 9.302 1.00 0.00 H new ATOM 0 HG2 ARG A 30 2.159 8.395 7.026 1.00 0.00 H new ATOM 0 HG3 ARG A 30 0.927 7.702 8.062 1.00 0.00 H new ATOM 0 HD2 ARG A 30 3.217 9.458 9.036 1.00 0.00 H new ATOM 0 HD3 ARG A 30 1.593 10.030 8.712 1.00 0.00 H new ATOM 0 HE ARG A 30 1.320 7.881 10.518 1.00 0.00 H new ATOM 0 HH11 ARG A 30 2.872 11.072 10.505 1.00 0.00 H new ATOM 0 HH12 ARG A 30 2.662 11.298 12.244 1.00 0.00 H new ATOM 0 HH21 ARG A 30 1.039 8.202 12.729 1.00 0.00 H new ATOM 0 HH22 ARG A 30 1.628 9.680 13.498 1.00 0.00 H new ATOM 417 N GLU A 31 5.357 5.093 7.623 1.00 0.00 N ATOM 418 CA GLU A 31 6.205 3.936 7.748 1.00 0.00 C ATOM 419 C GLU A 31 7.405 4.200 6.877 1.00 0.00 C ATOM 420 O GLU A 31 7.474 5.255 6.269 1.00 0.00 O ATOM 421 CB GLU A 31 5.472 2.685 7.269 1.00 0.00 C ATOM 422 CG GLU A 31 4.241 2.324 8.082 1.00 0.00 C ATOM 423 CD GLU A 31 4.556 2.110 9.542 1.00 0.00 C ATOM 424 OE1 GLU A 31 5.444 1.293 9.867 1.00 0.00 O ATOM 425 OE2 GLU A 31 3.929 2.745 10.401 1.00 0.00 O ATOM 0 H GLU A 31 4.876 5.163 6.726 1.00 0.00 H new ATOM 0 HA GLU A 31 6.493 3.767 8.785 1.00 0.00 H new ATOM 0 HB2 GLU A 31 5.176 2.829 6.230 1.00 0.00 H new ATOM 0 HB3 GLU A 31 6.165 1.844 7.290 1.00 0.00 H new ATOM 0 HG2 GLU A 31 3.500 3.118 7.986 1.00 0.00 H new ATOM 0 HG3 GLU A 31 3.792 1.418 7.674 1.00 0.00 H new ATOM 432 N HIS A 32 8.349 3.311 6.799 1.00 0.00 N ATOM 433 CA HIS A 32 9.441 3.585 5.910 1.00 0.00 C ATOM 434 C HIS A 32 9.578 2.521 4.856 1.00 0.00 C ATOM 435 O HIS A 32 10.272 1.517 5.033 1.00 0.00 O ATOM 436 CB HIS A 32 10.775 3.868 6.613 1.00 0.00 C ATOM 437 CG HIS A 32 11.803 4.472 5.675 1.00 0.00 C ATOM 438 ND1 HIS A 32 12.870 3.784 5.137 1.00 0.00 N ATOM 439 CD2 HIS A 32 11.881 5.730 5.167 1.00 0.00 C ATOM 440 CE1 HIS A 32 13.544 4.615 4.338 1.00 0.00 C ATOM 441 NE2 HIS A 32 12.986 5.815 4.317 1.00 0.00 N ATOM 0 H HIS A 32 8.390 2.430 7.312 1.00 0.00 H new ATOM 0 HA HIS A 32 9.180 4.521 5.416 1.00 0.00 H new ATOM 0 HB2 HIS A 32 10.606 4.547 7.449 1.00 0.00 H new ATOM 0 HB3 HIS A 32 11.167 2.941 7.030 1.00 0.00 H new ATOM 0 HD2 HIS A 32 11.197 6.536 5.386 1.00 0.00 H new ATOM 0 HE1 HIS A 32 14.429 4.343 3.782 1.00 0.00 H new ATOM 0 HE2 HIS A 32 13.298 6.631 3.790 1.00 0.00 H new ATOM 449 N PHE A 33 8.860 2.719 3.796 1.00 0.00 N ATOM 450 CA PHE A 33 8.938 1.887 2.636 1.00 0.00 C ATOM 451 C PHE A 33 9.317 2.781 1.494 1.00 0.00 C ATOM 452 O PHE A 33 8.585 3.712 1.161 1.00 0.00 O ATOM 453 CB PHE A 33 7.606 1.171 2.359 1.00 0.00 C ATOM 454 CG PHE A 33 7.180 0.229 3.456 1.00 0.00 C ATOM 455 CD1 PHE A 33 7.765 -1.018 3.582 1.00 0.00 C ATOM 456 CD2 PHE A 33 6.197 0.590 4.357 1.00 0.00 C ATOM 457 CE1 PHE A 33 7.378 -1.884 4.585 1.00 0.00 C ATOM 458 CE2 PHE A 33 5.805 -0.274 5.361 1.00 0.00 C ATOM 459 CZ PHE A 33 6.396 -1.510 5.474 1.00 0.00 C ATOM 0 H PHE A 33 8.188 3.481 3.711 1.00 0.00 H new ATOM 0 HA PHE A 33 9.677 1.099 2.780 1.00 0.00 H new ATOM 0 HB2 PHE A 33 6.826 1.919 2.212 1.00 0.00 H new ATOM 0 HB3 PHE A 33 7.692 0.613 1.427 1.00 0.00 H new ATOM 0 HD1 PHE A 33 8.535 -1.318 2.886 1.00 0.00 H new ATOM 0 HD2 PHE A 33 5.729 1.560 4.275 1.00 0.00 H new ATOM 0 HE1 PHE A 33 7.845 -2.854 4.672 1.00 0.00 H new ATOM 0 HE2 PHE A 33 5.034 0.022 6.057 1.00 0.00 H new ATOM 0 HZ PHE A 33 6.090 -2.186 6.259 1.00 0.00 H new ATOM 469 N ALA A 34 10.455 2.515 0.907 1.00 0.00 N ATOM 470 CA ALA A 34 11.028 3.369 -0.125 1.00 0.00 C ATOM 471 C ALA A 34 10.175 3.396 -1.368 1.00 0.00 C ATOM 472 O ALA A 34 10.074 4.417 -2.051 1.00 0.00 O ATOM 473 CB ALA A 34 12.414 2.898 -0.466 1.00 0.00 C ATOM 0 H ALA A 34 11.022 1.696 1.127 1.00 0.00 H new ATOM 0 HA ALA A 34 11.070 4.384 0.270 1.00 0.00 H new ATOM 0 HB1 ALA A 34 12.837 3.541 -1.238 1.00 0.00 H new ATOM 0 HB2 ALA A 34 13.042 2.939 0.424 1.00 0.00 H new ATOM 0 HB3 ALA A 34 12.370 1.872 -0.832 1.00 0.00 H new ATOM 479 N TYR A 35 9.534 2.291 -1.632 1.00 0.00 N ATOM 480 CA TYR A 35 8.705 2.150 -2.800 1.00 0.00 C ATOM 481 C TYR A 35 7.276 2.564 -2.471 1.00 0.00 C ATOM 482 O TYR A 35 6.361 2.459 -3.305 1.00 0.00 O ATOM 483 CB TYR A 35 8.790 0.711 -3.320 1.00 0.00 C ATOM 484 CG TYR A 35 10.231 0.265 -3.551 1.00 0.00 C ATOM 485 CD1 TYR A 35 10.957 0.721 -4.645 1.00 0.00 C ATOM 486 CD2 TYR A 35 10.874 -0.576 -2.649 1.00 0.00 C ATOM 487 CE1 TYR A 35 12.275 0.344 -4.837 1.00 0.00 C ATOM 488 CE2 TYR A 35 12.191 -0.947 -2.832 1.00 0.00 C ATOM 489 CZ TYR A 35 12.886 -0.488 -3.925 1.00 0.00 C ATOM 490 OH TYR A 35 14.201 -0.854 -4.101 1.00 0.00 O ATOM 0 H TYR A 35 9.571 1.460 -1.042 1.00 0.00 H new ATOM 0 HA TYR A 35 9.059 2.807 -3.594 1.00 0.00 H new ATOM 0 HB2 TYR A 35 8.314 0.040 -2.605 1.00 0.00 H new ATOM 0 HB3 TYR A 35 8.233 0.630 -4.253 1.00 0.00 H new ATOM 0 HD1 TYR A 35 10.485 1.381 -5.358 1.00 0.00 H new ATOM 0 HD2 TYR A 35 10.333 -0.945 -1.790 1.00 0.00 H new ATOM 0 HE1 TYR A 35 12.822 0.700 -5.698 1.00 0.00 H new ATOM 0 HE2 TYR A 35 12.674 -1.597 -2.117 1.00 0.00 H new ATOM 0 HH TYR A 35 14.478 -1.443 -3.368 1.00 0.00 H new ATOM 500 N GLY A 36 7.110 3.067 -1.242 1.00 0.00 N ATOM 501 CA GLY A 36 5.850 3.532 -0.755 1.00 0.00 C ATOM 502 C GLY A 36 4.803 2.471 -0.796 1.00 0.00 C ATOM 503 O GLY A 36 5.011 1.353 -0.321 1.00 0.00 O ATOM 0 H GLY A 36 7.869 3.154 -0.566 1.00 0.00 H new ATOM 0 HA2 GLY A 36 5.967 3.885 0.270 1.00 0.00 H new ATOM 0 HA3 GLY A 36 5.524 4.384 -1.351 1.00 0.00 H new ATOM 507 N GLY A 37 3.720 2.794 -1.404 1.00 0.00 N ATOM 508 CA GLY A 37 2.641 1.898 -1.513 1.00 0.00 C ATOM 509 C GLY A 37 1.845 2.221 -2.719 1.00 0.00 C ATOM 510 O GLY A 37 2.090 3.250 -3.358 1.00 0.00 O ATOM 0 H GLY A 37 3.562 3.701 -1.844 1.00 0.00 H new ATOM 0 HA2 GLY A 37 3.010 0.874 -1.573 1.00 0.00 H new ATOM 0 HA3 GLY A 37 2.013 1.959 -0.624 1.00 0.00 H new ATOM 514 N ALA A 38 0.936 1.370 -3.052 1.00 0.00 N ATOM 515 CA ALA A 38 0.052 1.574 -4.171 1.00 0.00 C ATOM 516 C ALA A 38 -1.244 0.882 -3.854 1.00 0.00 C ATOM 517 O ALA A 38 -1.277 0.043 -2.945 1.00 0.00 O ATOM 518 CB ALA A 38 0.666 1.023 -5.450 1.00 0.00 C ATOM 0 H ALA A 38 0.775 0.495 -2.552 1.00 0.00 H new ATOM 0 HA ALA A 38 -0.119 2.638 -4.334 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -0.018 1.188 -6.282 1.00 0.00 H new ATOM 0 HB2 ALA A 38 1.609 1.532 -5.649 1.00 0.00 H new ATOM 0 HB3 ALA A 38 0.848 -0.046 -5.335 1.00 0.00 H new ATOM 524 N CYS A 39 -2.290 1.205 -4.559 1.00 0.00 N ATOM 525 CA CYS A 39 -3.564 0.600 -4.286 1.00 0.00 C ATOM 526 C CYS A 39 -3.586 -0.788 -4.912 1.00 0.00 C ATOM 527 O CYS A 39 -3.120 -0.982 -6.046 1.00 0.00 O ATOM 528 CB CYS A 39 -4.708 1.469 -4.821 1.00 0.00 C ATOM 529 SG CYS A 39 -4.660 3.223 -4.273 1.00 0.00 S ATOM 0 H CYS A 39 -2.288 1.880 -5.324 1.00 0.00 H new ATOM 0 HA CYS A 39 -3.707 0.513 -3.209 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -4.688 1.442 -5.910 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -5.656 1.031 -4.509 1.00 0.00 H new ATOM 534 N HIS A 40 -4.059 -1.742 -4.175 1.00 0.00 N ATOM 535 CA HIS A 40 -4.102 -3.114 -4.609 1.00 0.00 C ATOM 536 C HIS A 40 -5.395 -3.705 -4.079 1.00 0.00 C ATOM 537 O HIS A 40 -5.833 -3.345 -2.974 1.00 0.00 O ATOM 538 CB HIS A 40 -2.861 -3.848 -4.034 1.00 0.00 C ATOM 539 CG HIS A 40 -2.659 -5.284 -4.443 1.00 0.00 C ATOM 540 ND1 HIS A 40 -1.616 -5.711 -5.232 1.00 0.00 N ATOM 541 CD2 HIS A 40 -3.338 -6.400 -4.095 1.00 0.00 C ATOM 542 CE1 HIS A 40 -1.686 -7.039 -5.339 1.00 0.00 C ATOM 543 NE2 HIS A 40 -2.720 -7.511 -4.665 1.00 0.00 N ATOM 0 H HIS A 40 -4.434 -1.594 -3.238 1.00 0.00 H new ATOM 0 HA HIS A 40 -4.078 -3.210 -5.694 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -1.973 -3.286 -4.323 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -2.921 -3.812 -2.946 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -4.221 -6.426 -3.473 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -0.991 -7.646 -5.901 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -3.006 -8.486 -4.580 1.00 0.00 H new ATOM 551 N TYR A 41 -6.041 -4.534 -4.853 1.00 0.00 N ATOM 552 CA TYR A 41 -7.257 -5.141 -4.397 1.00 0.00 C ATOM 553 C TYR A 41 -6.992 -6.462 -3.733 1.00 0.00 C ATOM 554 O TYR A 41 -6.310 -7.331 -4.274 1.00 0.00 O ATOM 555 CB TYR A 41 -8.303 -5.324 -5.517 1.00 0.00 C ATOM 556 CG TYR A 41 -9.602 -5.945 -5.002 1.00 0.00 C ATOM 557 CD1 TYR A 41 -10.573 -5.163 -4.405 1.00 0.00 C ATOM 558 CD2 TYR A 41 -9.831 -7.319 -5.081 1.00 0.00 C ATOM 559 CE1 TYR A 41 -11.725 -5.716 -3.898 1.00 0.00 C ATOM 560 CE2 TYR A 41 -10.986 -7.876 -4.583 1.00 0.00 C ATOM 561 CZ TYR A 41 -11.928 -7.071 -3.990 1.00 0.00 C ATOM 562 OH TYR A 41 -13.071 -7.624 -3.479 1.00 0.00 O ATOM 0 H TYR A 41 -5.748 -4.801 -5.793 1.00 0.00 H new ATOM 0 HA TYR A 41 -7.677 -4.446 -3.669 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -8.520 -4.357 -5.970 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -7.886 -5.957 -6.301 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -10.424 -4.096 -4.335 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -9.089 -7.956 -5.541 1.00 0.00 H new ATOM 0 HE1 TYR A 41 -12.467 -5.087 -3.429 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -11.151 -8.941 -4.658 1.00 0.00 H new ATOM 0 HH TYR A 41 -13.060 -8.593 -3.627 1.00 0.00 H new ATOM 572 N GLN A 42 -7.526 -6.587 -2.577 1.00 0.00 N ATOM 573 CA GLN A 42 -7.549 -7.791 -1.831 1.00 0.00 C ATOM 574 C GLN A 42 -8.915 -7.835 -1.221 1.00 0.00 C ATOM 575 O GLN A 42 -9.474 -6.774 -0.949 1.00 0.00 O ATOM 576 CB GLN A 42 -6.451 -7.798 -0.759 1.00 0.00 C ATOM 577 CG GLN A 42 -6.505 -8.990 0.198 1.00 0.00 C ATOM 578 CD GLN A 42 -5.334 -9.049 1.160 1.00 0.00 C ATOM 579 OE1 GLN A 42 -5.473 -9.489 2.300 1.00 0.00 O ATOM 580 NE2 GLN A 42 -4.169 -8.690 0.708 1.00 0.00 N ATOM 0 H GLN A 42 -7.984 -5.811 -2.098 1.00 0.00 H new ATOM 0 HA GLN A 42 -7.355 -8.665 -2.452 1.00 0.00 H new ATOM 0 HB2 GLN A 42 -5.479 -7.789 -1.253 1.00 0.00 H new ATOM 0 HB3 GLN A 42 -6.522 -6.879 -0.178 1.00 0.00 H new ATOM 0 HG2 GLN A 42 -7.432 -8.945 0.769 1.00 0.00 H new ATOM 0 HG3 GLN A 42 -6.534 -9.911 -0.384 1.00 0.00 H new ATOM 0 HE21 GLN A 42 -4.080 -8.328 -0.241 1.00 0.00 H new ATOM 0 HE22 GLN A 42 -3.344 -8.770 1.303 1.00 0.00 H new ATOM 589 N PHE A 43 -9.485 -9.005 -1.073 1.00 0.00 N ATOM 590 CA PHE A 43 -10.815 -9.135 -0.506 1.00 0.00 C ATOM 591 C PHE A 43 -10.904 -8.393 0.847 1.00 0.00 C ATOM 592 O PHE A 43 -10.047 -8.596 1.724 1.00 0.00 O ATOM 593 CB PHE A 43 -11.186 -10.621 -0.338 1.00 0.00 C ATOM 594 CG PHE A 43 -12.559 -10.855 0.242 1.00 0.00 C ATOM 595 CD1 PHE A 43 -13.683 -10.835 -0.569 1.00 0.00 C ATOM 596 CD2 PHE A 43 -12.725 -11.090 1.601 1.00 0.00 C ATOM 597 CE1 PHE A 43 -14.939 -11.039 -0.037 1.00 0.00 C ATOM 598 CE2 PHE A 43 -13.977 -11.296 2.134 1.00 0.00 C ATOM 599 CZ PHE A 43 -15.085 -11.270 1.316 1.00 0.00 C ATOM 0 H PHE A 43 -9.050 -9.889 -1.337 1.00 0.00 H new ATOM 0 HA PHE A 43 -11.529 -8.679 -1.192 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -11.126 -11.111 -1.310 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -10.446 -11.098 0.305 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -13.574 -10.658 -1.629 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -11.860 -11.111 2.248 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -15.808 -11.018 -0.679 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -14.091 -11.478 3.192 1.00 0.00 H new ATOM 0 HZ PHE A 43 -16.068 -11.430 1.733 1.00 0.00 H new ATOM 609 N PRO A 44 -11.903 -7.499 1.039 1.00 0.00 N ATOM 610 CA PRO A 44 -12.913 -7.125 0.047 1.00 0.00 C ATOM 611 C PRO A 44 -12.818 -5.635 -0.379 1.00 0.00 C ATOM 612 O PRO A 44 -13.836 -5.001 -0.666 1.00 0.00 O ATOM 613 CB PRO A 44 -14.164 -7.296 0.910 1.00 0.00 C ATOM 614 CG PRO A 44 -13.729 -6.872 2.300 1.00 0.00 C ATOM 615 CD PRO A 44 -12.209 -6.848 2.300 1.00 0.00 C ATOM 0 HA PRO A 44 -12.849 -7.693 -0.881 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -14.985 -6.678 0.546 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -14.514 -8.328 0.901 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -14.131 -5.889 2.547 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -14.104 -7.568 3.051 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -11.816 -5.832 2.342 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -11.791 -7.387 3.151 1.00 0.00 H new ATOM 623 N SER A 45 -11.634 -5.074 -0.425 1.00 0.00 N ATOM 624 CA SER A 45 -11.504 -3.656 -0.723 1.00 0.00 C ATOM 625 C SER A 45 -10.198 -3.324 -1.429 1.00 0.00 C ATOM 626 O SER A 45 -9.196 -4.038 -1.296 1.00 0.00 O ATOM 627 CB SER A 45 -11.612 -2.839 0.575 1.00 0.00 C ATOM 628 OG SER A 45 -12.899 -2.988 1.176 1.00 0.00 O ATOM 0 H SER A 45 -10.754 -5.564 -0.263 1.00 0.00 H new ATOM 0 HA SER A 45 -12.315 -3.395 -1.402 1.00 0.00 H new ATOM 0 HB2 SER A 45 -10.842 -3.161 1.275 1.00 0.00 H new ATOM 0 HB3 SER A 45 -11.428 -1.786 0.361 1.00 0.00 H new ATOM 0 HG SER A 45 -12.938 -2.459 2.000 1.00 0.00 H new ATOM 634 N VAL A 46 -10.218 -2.254 -2.199 1.00 0.00 N ATOM 635 CA VAL A 46 -9.017 -1.757 -2.808 1.00 0.00 C ATOM 636 C VAL A 46 -8.320 -0.962 -1.741 1.00 0.00 C ATOM 637 O VAL A 46 -8.767 0.122 -1.375 1.00 0.00 O ATOM 638 CB VAL A 46 -9.294 -0.844 -4.031 1.00 0.00 C ATOM 639 CG1 VAL A 46 -7.985 -0.372 -4.642 1.00 0.00 C ATOM 640 CG2 VAL A 46 -10.122 -1.567 -5.073 1.00 0.00 C ATOM 0 H VAL A 46 -11.058 -1.717 -2.413 1.00 0.00 H new ATOM 0 HA VAL A 46 -8.422 -2.590 -3.182 1.00 0.00 H new ATOM 0 HB VAL A 46 -9.859 0.022 -3.685 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -8.194 0.268 -5.499 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -7.418 0.190 -3.899 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -7.403 -1.235 -4.966 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -10.301 -0.904 -5.919 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -9.586 -2.453 -5.413 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -11.076 -1.865 -4.637 1.00 0.00 H new ATOM 650 N LYS A 47 -7.274 -1.501 -1.223 1.00 0.00 N ATOM 651 CA LYS A 47 -6.608 -0.919 -0.101 1.00 0.00 C ATOM 652 C LYS A 47 -5.214 -0.475 -0.524 1.00 0.00 C ATOM 653 O LYS A 47 -4.761 -0.804 -1.622 1.00 0.00 O ATOM 654 CB LYS A 47 -6.567 -1.971 1.032 1.00 0.00 C ATOM 655 CG LYS A 47 -5.970 -1.529 2.362 1.00 0.00 C ATOM 656 CD LYS A 47 -5.885 -2.713 3.305 1.00 0.00 C ATOM 657 CE LYS A 47 -5.207 -2.367 4.614 1.00 0.00 C ATOM 658 NZ LYS A 47 -5.977 -1.414 5.440 1.00 0.00 N ATOM 0 H LYS A 47 -6.850 -2.364 -1.564 1.00 0.00 H new ATOM 0 HA LYS A 47 -7.135 -0.038 0.265 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -7.586 -2.313 1.214 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -6.001 -2.832 0.675 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -4.978 -1.107 2.203 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -6.584 -0.744 2.804 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -6.890 -3.084 3.507 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -5.338 -3.521 2.819 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -5.045 -3.282 5.184 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -4.224 -1.944 4.405 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -5.569 -1.375 6.396 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -5.937 -0.469 5.008 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -6.967 -1.727 5.499 1.00 0.00 H new ATOM 672 N CYS A 48 -4.576 0.296 0.307 1.00 0.00 N ATOM 673 CA CYS A 48 -3.235 0.748 0.060 1.00 0.00 C ATOM 674 C CYS A 48 -2.310 -0.339 0.543 1.00 0.00 C ATOM 675 O CYS A 48 -2.522 -0.908 1.637 1.00 0.00 O ATOM 676 CB CYS A 48 -2.992 2.072 0.812 1.00 0.00 C ATOM 677 SG CYS A 48 -1.321 2.811 0.681 1.00 0.00 S ATOM 0 H CYS A 48 -4.974 0.633 1.184 1.00 0.00 H new ATOM 0 HA CYS A 48 -3.060 0.940 -0.999 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -3.715 2.804 0.451 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -3.207 1.906 1.868 1.00 0.00 H new ATOM 682 N PHE A 49 -1.384 -0.711 -0.282 1.00 0.00 N ATOM 683 CA PHE A 49 -0.429 -1.717 0.059 1.00 0.00 C ATOM 684 C PHE A 49 0.967 -1.206 -0.120 1.00 0.00 C ATOM 685 O PHE A 49 1.390 -0.873 -1.244 1.00 0.00 O ATOM 686 CB PHE A 49 -0.624 -2.996 -0.752 1.00 0.00 C ATOM 687 CG PHE A 49 -1.819 -3.825 -0.359 1.00 0.00 C ATOM 688 CD1 PHE A 49 -3.096 -3.470 -0.738 1.00 0.00 C ATOM 689 CD2 PHE A 49 -1.650 -4.976 0.377 1.00 0.00 C ATOM 690 CE1 PHE A 49 -4.177 -4.242 -0.388 1.00 0.00 C ATOM 691 CE2 PHE A 49 -2.726 -5.749 0.732 1.00 0.00 C ATOM 692 CZ PHE A 49 -3.992 -5.383 0.349 1.00 0.00 C ATOM 0 H PHE A 49 -1.268 -0.323 -1.218 1.00 0.00 H new ATOM 0 HA PHE A 49 -0.590 -1.962 1.109 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -0.716 -2.730 -1.805 1.00 0.00 H new ATOM 0 HB3 PHE A 49 0.272 -3.609 -0.656 1.00 0.00 H new ATOM 0 HD1 PHE A 49 -3.249 -2.572 -1.318 1.00 0.00 H new ATOM 0 HD2 PHE A 49 -0.657 -5.274 0.679 1.00 0.00 H new ATOM 0 HE1 PHE A 49 -5.171 -3.950 -0.693 1.00 0.00 H new ATOM 0 HE2 PHE A 49 -2.577 -6.647 1.314 1.00 0.00 H new ATOM 0 HZ PHE A 49 -4.840 -5.992 0.627 1.00 0.00 H new ATOM 702 N CYS A 50 1.659 -1.124 0.973 1.00 0.00 N ATOM 703 CA CYS A 50 3.031 -0.720 1.010 1.00 0.00 C ATOM 704 C CYS A 50 3.900 -1.814 0.430 1.00 0.00 C ATOM 705 O CYS A 50 3.734 -2.988 0.754 1.00 0.00 O ATOM 706 CB CYS A 50 3.449 -0.418 2.443 1.00 0.00 C ATOM 707 SG CYS A 50 2.603 1.015 3.186 1.00 0.00 S ATOM 0 H CYS A 50 1.274 -1.343 1.892 1.00 0.00 H new ATOM 0 HA CYS A 50 3.154 0.184 0.414 1.00 0.00 H new ATOM 0 HB2 CYS A 50 3.257 -1.297 3.058 1.00 0.00 H new ATOM 0 HB3 CYS A 50 4.524 -0.242 2.466 1.00 0.00 H new ATOM 712 N LYS A 51 4.798 -1.449 -0.423 1.00 0.00 N ATOM 713 CA LYS A 51 5.649 -2.407 -1.066 1.00 0.00 C ATOM 714 C LYS A 51 6.991 -2.490 -0.386 1.00 0.00 C ATOM 715 O LYS A 51 7.822 -1.587 -0.499 1.00 0.00 O ATOM 716 CB LYS A 51 5.772 -2.112 -2.556 1.00 0.00 C ATOM 717 CG LYS A 51 4.520 -2.488 -3.344 1.00 0.00 C ATOM 718 CD LYS A 51 4.592 -2.010 -4.781 1.00 0.00 C ATOM 719 CE LYS A 51 3.478 -2.613 -5.639 1.00 0.00 C ATOM 720 NZ LYS A 51 2.128 -2.457 -5.039 1.00 0.00 N ATOM 0 H LYS A 51 4.966 -0.481 -0.697 1.00 0.00 H new ATOM 0 HA LYS A 51 5.188 -3.390 -0.971 1.00 0.00 H new ATOM 0 HB2 LYS A 51 5.977 -1.050 -2.695 1.00 0.00 H new ATOM 0 HB3 LYS A 51 6.626 -2.657 -2.959 1.00 0.00 H new ATOM 0 HG2 LYS A 51 4.392 -3.570 -3.327 1.00 0.00 H new ATOM 0 HG3 LYS A 51 3.644 -2.056 -2.861 1.00 0.00 H new ATOM 0 HD2 LYS A 51 4.521 -0.923 -4.806 1.00 0.00 H new ATOM 0 HD3 LYS A 51 5.561 -2.276 -5.204 1.00 0.00 H new ATOM 0 HE2 LYS A 51 3.489 -2.141 -6.621 1.00 0.00 H new ATOM 0 HE3 LYS A 51 3.680 -3.673 -5.793 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 1.433 -2.276 -5.791 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 1.871 -3.328 -4.532 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 2.134 -1.658 -4.373 1.00 0.00 H new ATOM 734 N ARG A 52 7.177 -3.562 0.346 1.00 0.00 N ATOM 735 CA ARG A 52 8.404 -3.779 1.068 1.00 0.00 C ATOM 736 C ARG A 52 9.380 -4.515 0.189 1.00 0.00 C ATOM 737 O ARG A 52 8.975 -5.311 -0.669 1.00 0.00 O ATOM 738 CB ARG A 52 8.170 -4.566 2.367 1.00 0.00 C ATOM 739 CG ARG A 52 7.696 -5.996 2.153 1.00 0.00 C ATOM 740 CD ARG A 52 7.507 -6.752 3.459 1.00 0.00 C ATOM 741 NE ARG A 52 8.736 -6.838 4.247 1.00 0.00 N ATOM 742 CZ ARG A 52 8.957 -7.701 5.248 1.00 0.00 C ATOM 743 NH1 ARG A 52 8.047 -8.624 5.554 1.00 0.00 N ATOM 744 NH2 ARG A 52 10.097 -7.646 5.916 1.00 0.00 N ATOM 0 H ARG A 52 6.486 -4.304 0.457 1.00 0.00 H new ATOM 0 HA ARG A 52 8.811 -2.806 1.342 1.00 0.00 H new ATOM 0 HB2 ARG A 52 9.097 -4.584 2.940 1.00 0.00 H new ATOM 0 HB3 ARG A 52 7.433 -4.037 2.971 1.00 0.00 H new ATOM 0 HG2 ARG A 52 6.754 -5.984 1.605 1.00 0.00 H new ATOM 0 HG3 ARG A 52 8.419 -6.525 1.533 1.00 0.00 H new ATOM 0 HD2 ARG A 52 6.735 -6.259 4.050 1.00 0.00 H new ATOM 0 HD3 ARG A 52 7.149 -7.758 3.242 1.00 0.00 H new ATOM 0 HE ARG A 52 9.487 -6.187 4.016 1.00 0.00 H new ATOM 0 HH11 ARG A 52 7.176 -8.677 5.025 1.00 0.00 H new ATOM 0 HH12 ARG A 52 8.221 -9.278 6.317 1.00 0.00 H new ATOM 0 HH21 ARG A 52 10.800 -6.950 5.668 1.00 0.00 H new ATOM 0 HH22 ARG A 52 10.273 -8.299 6.679 1.00 0.00 H new ATOM 758 N GLN A 53 10.634 -4.267 0.401 1.00 0.00 N ATOM 759 CA GLN A 53 11.665 -4.887 -0.367 1.00 0.00 C ATOM 760 C GLN A 53 11.937 -6.294 0.168 1.00 0.00 C ATOM 761 O GLN A 53 12.383 -6.467 1.315 1.00 0.00 O ATOM 762 CB GLN A 53 12.934 -4.036 -0.316 1.00 0.00 C ATOM 763 CG GLN A 53 14.029 -4.508 -1.252 1.00 0.00 C ATOM 764 CD GLN A 53 15.314 -3.705 -1.134 1.00 0.00 C ATOM 765 OE1 GLN A 53 16.402 -4.230 -1.344 1.00 0.00 O ATOM 766 NE2 GLN A 53 15.214 -2.445 -0.806 1.00 0.00 N ATOM 0 H GLN A 53 10.973 -3.624 1.117 1.00 0.00 H new ATOM 0 HA GLN A 53 11.343 -4.967 -1.405 1.00 0.00 H new ATOM 0 HB2 GLN A 53 12.679 -3.005 -0.562 1.00 0.00 H new ATOM 0 HB3 GLN A 53 13.318 -4.034 0.704 1.00 0.00 H new ATOM 0 HG2 GLN A 53 14.245 -5.557 -1.047 1.00 0.00 H new ATOM 0 HG3 GLN A 53 13.668 -4.452 -2.279 1.00 0.00 H new ATOM 0 HE21 GLN A 53 14.296 -2.033 -0.637 1.00 0.00 H new ATOM 0 HE22 GLN A 53 16.054 -1.872 -0.719 1.00 0.00 H new ATOM 775 N CYS A 54 11.636 -7.276 -0.627 1.00 0.00 N ATOM 776 CA CYS A 54 11.889 -8.642 -0.278 1.00 0.00 C ATOM 777 C CYS A 54 12.979 -9.169 -1.200 1.00 0.00 C ATOM 778 O CYS A 54 12.672 -9.830 -2.200 1.00 0.00 O ATOM 779 CB CYS A 54 10.610 -9.480 -0.418 1.00 0.00 C ATOM 780 SG CYS A 54 9.200 -8.911 0.608 1.00 0.00 S ATOM 781 OXT CYS A 54 14.169 -8.859 -0.962 1.00 0.00 O ATOM 0 H CYS A 54 11.205 -7.151 -1.543 1.00 0.00 H new ATOM 0 HA CYS A 54 12.213 -8.710 0.761 1.00 0.00 H new ATOM 0 HB2 CYS A 54 10.304 -9.478 -1.464 1.00 0.00 H new ATOM 0 HB3 CYS A 54 10.839 -10.513 -0.155 1.00 0.00 H new