USER MOD reduce.3.24.130724 H: found=0, std=0, add=390, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 384 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 48 LYS NZ :NH3+ 165:sc= 1.64 (180deg=0.301) USER MOD Set 1.2: A 60 GLN : amide:sc= 0.891 K(o=2.5,f=-7.6!) USER MOD Set 2.1: A 25 CYS SG : rot 34:sc= 0.592 USER MOD Set 2.2: A 30 GLN : amide:sc= -0.185 X(o=0.41,f=0.074) USER MOD Set 3.1: A 8 CYS SG : rot 152:sc= -0.285 USER MOD Set 3.2: A 32 HIS : no HD1:sc= -0.774 K(o=-1.1,f=-3) USER MOD Single : A 11 CYS SG : rot 180:sc= -2.52! USER MOD Single : A 12 SER OG : rot -6:sc= 0.238 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 35 CYS SG : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= -0.0171 K(o=-0.017,f=-1) USER MOD Single : A 38 CYS SG : rot 180:sc= 0.234 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 CYS SG : rot 180:sc= -0.103 USER MOD Single : A 42 SER OG : rot 180:sc=-0.00067 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 52 THR OG1 : rot 44:sc= 0.0825 USER MOD Single : A 53 GLN : amide:sc= 0 X(o=0,f=-0.28) USER MOD Single : A 54 ASN : amide:sc= -0.0263 X(o=-0.026,f=0) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 CYS SG : rot 180:sc= 0.359 USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 CYS SG : rot 180:sc= 0 USER MOD Single : A 64 SER OG : rot 66:sc= 0.914 USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -2.895 -16.170 5.417 1.00 0.00 N ATOM 60 CA GLY A 7 -3.560 -15.779 6.659 1.00 0.00 C ATOM 61 C GLY A 7 -3.715 -14.262 6.734 1.00 0.00 C ATOM 62 O GLY A 7 -3.318 -13.548 5.813 1.00 0.00 O ATOM 0 HA2 GLY A 7 -4.540 -16.253 6.717 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -2.983 -16.133 7.513 1.00 0.00 H new ATOM 66 N CYS A 8 -4.341 -13.759 7.809 1.00 0.00 N ATOM 67 CA CYS A 8 -4.529 -12.315 7.970 1.00 0.00 C ATOM 68 C CYS A 8 -3.235 -11.683 8.469 1.00 0.00 C ATOM 69 O CYS A 8 -2.856 -11.977 9.604 1.00 0.00 O ATOM 70 CB CYS A 8 -5.626 -11.955 8.994 1.00 0.00 C ATOM 71 SG CYS A 8 -6.242 -10.266 8.823 1.00 0.00 S ATOM 0 H CYS A 8 -4.720 -14.325 8.569 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.825 -11.940 6.991 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -6.458 -12.650 8.883 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -5.231 -12.089 10.001 1.00 0.00 H new ATOM 0 HG CYS A 8 -7.475 -10.211 9.230 1.00 0.00 H new ATOM 76 N VAL A 9 -2.662 -10.718 7.750 1.00 0.00 N ATOM 77 CA VAL A 9 -1.428 -10.023 8.154 1.00 0.00 C ATOM 78 C VAL A 9 -1.557 -9.410 9.560 1.00 0.00 C ATOM 79 O VAL A 9 -0.565 -9.193 10.250 1.00 0.00 O ATOM 80 CB VAL A 9 -1.143 -8.914 7.115 1.00 0.00 C ATOM 81 CG1 VAL A 9 -0.022 -7.935 7.503 1.00 0.00 C ATOM 82 CG2 VAL A 9 -0.862 -9.514 5.737 1.00 0.00 C ATOM 0 H VAL A 9 -3.041 -10.390 6.862 1.00 0.00 H new ATOM 0 HA VAL A 9 -0.607 -10.739 8.191 1.00 0.00 H new ATOM 0 HB VAL A 9 -2.057 -8.320 7.086 1.00 0.00 H new ATOM 0 HG11 VAL A 9 0.104 -7.195 6.713 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -0.284 -7.432 8.434 1.00 0.00 H new ATOM 0 HG13 VAL A 9 0.910 -8.484 7.638 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -0.665 -8.713 5.025 1.00 0.00 H new ATOM 0 HG22 VAL A 9 0.007 -10.169 5.796 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -1.728 -10.088 5.407 1.00 0.00 H new ATOM 92 N ALA A 10 -2.791 -9.139 9.995 1.00 0.00 N ATOM 93 CA ALA A 10 -3.129 -8.538 11.276 1.00 0.00 C ATOM 94 C ALA A 10 -3.384 -9.530 12.415 1.00 0.00 C ATOM 95 O ALA A 10 -3.834 -9.100 13.470 1.00 0.00 O ATOM 96 CB ALA A 10 -4.359 -7.651 11.060 1.00 0.00 C ATOM 0 H ALA A 10 -3.616 -9.345 9.432 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.259 -7.969 11.604 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.641 -7.183 12.003 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -4.126 -6.878 10.327 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -5.187 -8.259 10.695 1.00 0.00 H new ATOM 102 N CYS A 11 -3.268 -10.848 12.214 1.00 0.00 N ATOM 103 CA CYS A 11 -3.503 -11.810 13.302 1.00 0.00 C ATOM 104 C CYS A 11 -2.941 -13.221 13.059 1.00 0.00 C ATOM 105 O CYS A 11 -3.017 -14.068 13.946 1.00 0.00 O ATOM 106 CB CYS A 11 -5.017 -11.970 13.516 1.00 0.00 C ATOM 107 SG CYS A 11 -5.793 -12.980 12.242 1.00 0.00 S ATOM 0 H CYS A 11 -3.016 -11.271 11.321 1.00 0.00 H new ATOM 0 HA CYS A 11 -2.981 -11.393 14.163 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -5.197 -12.421 14.492 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.485 -10.985 13.529 1.00 0.00 H new ATOM 0 HG CYS A 11 -7.067 -13.077 12.482 1.00 0.00 H new ATOM 112 N SER A 12 -2.445 -13.497 11.854 1.00 0.00 N ATOM 113 CA SER A 12 -1.899 -14.760 11.374 1.00 0.00 C ATOM 114 C SER A 12 -2.842 -15.961 11.552 1.00 0.00 C ATOM 115 O SER A 12 -2.389 -17.091 11.751 1.00 0.00 O ATOM 116 CB SER A 12 -0.451 -15.002 11.832 1.00 0.00 C ATOM 117 OG SER A 12 -0.321 -15.182 13.228 1.00 0.00 O ATOM 0 H SER A 12 -2.413 -12.780 11.129 1.00 0.00 H new ATOM 0 HA SER A 12 -1.831 -14.655 10.291 1.00 0.00 H new ATOM 0 HB2 SER A 12 -0.060 -15.883 11.323 1.00 0.00 H new ATOM 0 HB3 SER A 12 0.165 -14.157 11.524 1.00 0.00 H new ATOM 0 HG SER A 12 -1.185 -15.017 13.661 1.00 0.00 H new ATOM 123 N LYS A 13 -4.165 -15.737 11.580 1.00 0.00 N ATOM 124 CA LYS A 13 -5.129 -16.825 11.713 1.00 0.00 C ATOM 125 C LYS A 13 -5.385 -17.417 10.327 1.00 0.00 C ATOM 126 O LYS A 13 -5.242 -16.697 9.331 1.00 0.00 O ATOM 127 CB LYS A 13 -6.457 -16.368 12.330 1.00 0.00 C ATOM 128 CG LYS A 13 -6.375 -16.175 13.851 1.00 0.00 C ATOM 129 CD LYS A 13 -7.715 -16.522 14.510 1.00 0.00 C ATOM 130 CE LYS A 13 -7.922 -18.040 14.622 1.00 0.00 C ATOM 131 NZ LYS A 13 -9.275 -18.372 15.106 1.00 0.00 N ATOM 0 H LYS A 13 -4.585 -14.810 11.512 1.00 0.00 H new ATOM 0 HA LYS A 13 -4.706 -17.569 12.388 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -6.764 -15.431 11.866 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -7.229 -17.103 12.103 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -5.587 -16.806 14.262 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -6.108 -15.143 14.079 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -7.757 -16.076 15.503 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -8.529 -16.086 13.930 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -7.760 -18.502 13.648 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -7.180 -18.459 15.301 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -9.377 -19.405 15.169 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -9.420 -17.952 16.046 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -9.983 -17.993 14.445 1.00 0.00 H new ATOM 145 N PRO A 14 -5.786 -18.696 10.262 1.00 0.00 N ATOM 146 CA PRO A 14 -6.074 -19.379 9.016 1.00 0.00 C ATOM 147 C PRO A 14 -7.447 -18.905 8.549 1.00 0.00 C ATOM 148 O PRO A 14 -8.432 -18.995 9.294 1.00 0.00 O ATOM 149 CB PRO A 14 -6.054 -20.867 9.371 1.00 0.00 C ATOM 150 CG PRO A 14 -6.562 -20.890 10.811 1.00 0.00 C ATOM 151 CD PRO A 14 -5.990 -19.600 11.389 1.00 0.00 C ATOM 0 HA PRO A 14 -5.367 -19.183 8.210 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -6.696 -21.448 8.708 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -5.051 -21.286 9.291 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -7.651 -20.906 10.856 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -6.208 -21.768 11.351 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -6.674 -19.164 12.117 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -5.051 -19.791 11.908 1.00 0.00 H new ATOM 159 N ILE A 15 -7.525 -18.303 7.370 1.00 0.00 N ATOM 160 CA ILE A 15 -8.789 -17.810 6.832 1.00 0.00 C ATOM 161 C ILE A 15 -9.635 -19.035 6.453 1.00 0.00 C ATOM 162 O ILE A 15 -9.097 -20.081 6.087 1.00 0.00 O ATOM 163 CB ILE A 15 -8.472 -16.800 5.709 1.00 0.00 C ATOM 164 CG1 ILE A 15 -7.865 -15.525 6.360 1.00 0.00 C ATOM 165 CG2 ILE A 15 -9.715 -16.417 4.894 1.00 0.00 C ATOM 166 CD1 ILE A 15 -6.867 -14.799 5.459 1.00 0.00 C ATOM 0 H ILE A 15 -6.722 -18.143 6.762 1.00 0.00 H new ATOM 0 HA ILE A 15 -9.398 -17.248 7.540 1.00 0.00 H new ATOM 0 HB ILE A 15 -7.770 -17.266 5.018 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -8.672 -14.840 6.621 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -7.369 -15.802 7.290 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -9.436 -15.705 4.118 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -10.137 -17.310 4.432 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -10.456 -15.964 5.552 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -6.483 -13.919 5.976 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -6.041 -15.468 5.218 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -7.364 -14.491 4.539 1.00 0.00 H new ATOM 178 N SER A 16 -10.951 -18.952 6.644 1.00 0.00 N ATOM 179 CA SER A 16 -11.878 -20.035 6.334 1.00 0.00 C ATOM 180 C SER A 16 -12.136 -20.129 4.829 1.00 0.00 C ATOM 181 O SER A 16 -11.663 -19.290 4.057 1.00 0.00 O ATOM 182 CB SER A 16 -13.186 -19.792 7.096 1.00 0.00 C ATOM 183 OG SER A 16 -13.764 -18.526 6.780 1.00 0.00 O ATOM 0 H SER A 16 -11.406 -18.121 7.022 1.00 0.00 H new ATOM 0 HA SER A 16 -11.441 -20.984 6.644 1.00 0.00 H new ATOM 0 HB2 SER A 16 -13.896 -20.584 6.858 1.00 0.00 H new ATOM 0 HB3 SER A 16 -12.996 -19.846 8.168 1.00 0.00 H new ATOM 0 HG SER A 16 -14.596 -18.411 7.285 1.00 0.00 H new ATOM 246 N LYS A 22 -15.987 -13.027 4.115 1.00 0.00 N ATOM 247 CA LYS A 22 -15.714 -11.778 3.421 1.00 0.00 C ATOM 248 C LYS A 22 -14.353 -11.280 3.876 1.00 0.00 C ATOM 249 O LYS A 22 -14.055 -11.189 5.072 1.00 0.00 O ATOM 250 CB LYS A 22 -16.835 -10.733 3.557 1.00 0.00 C ATOM 251 CG LYS A 22 -17.100 -10.096 4.929 1.00 0.00 C ATOM 252 CD LYS A 22 -17.839 -10.966 5.946 1.00 0.00 C ATOM 253 CE LYS A 22 -19.278 -11.319 5.527 1.00 0.00 C ATOM 254 NZ LYS A 22 -20.234 -10.200 5.687 1.00 0.00 N ATOM 0 HA LYS A 22 -15.689 -11.962 2.347 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -16.619 -9.926 2.857 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -17.762 -11.201 3.228 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -16.143 -9.802 5.361 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -17.675 -9.183 4.777 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -17.278 -11.888 6.099 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -17.866 -10.447 6.904 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -19.276 -11.638 4.485 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -19.622 -12.167 6.119 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -21.181 -10.507 5.387 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -20.264 -9.909 6.685 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -19.929 -9.396 5.101 1.00 0.00 H new ATOM 268 N PHE A 23 -13.506 -11.003 2.904 1.00 0.00 N ATOM 269 CA PHE A 23 -12.149 -10.525 3.067 1.00 0.00 C ATOM 270 C PHE A 23 -11.831 -9.562 1.933 1.00 0.00 C ATOM 271 O PHE A 23 -12.567 -9.480 0.946 1.00 0.00 O ATOM 272 CB PHE A 23 -11.187 -11.708 3.116 1.00 0.00 C ATOM 273 CG PHE A 23 -11.381 -12.765 2.048 1.00 0.00 C ATOM 274 CD1 PHE A 23 -10.888 -12.549 0.747 1.00 0.00 C ATOM 275 CD2 PHE A 23 -11.955 -14.007 2.386 1.00 0.00 C ATOM 276 CE1 PHE A 23 -10.937 -13.584 -0.200 1.00 0.00 C ATOM 277 CE2 PHE A 23 -12.002 -15.041 1.438 1.00 0.00 C ATOM 278 CZ PHE A 23 -11.479 -14.830 0.153 1.00 0.00 C ATOM 0 H PHE A 23 -13.763 -11.112 1.923 1.00 0.00 H new ATOM 0 HA PHE A 23 -12.038 -9.986 4.008 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -10.169 -11.326 3.041 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -11.278 -12.185 4.092 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -10.473 -11.589 0.478 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -12.359 -14.163 3.375 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -10.558 -13.422 -1.198 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -12.439 -15.994 1.696 1.00 0.00 H new ATOM 0 HZ PHE A 23 -11.494 -15.632 -0.570 1.00 0.00 H new ATOM 288 N ILE A 24 -10.758 -8.804 2.096 1.00 0.00 N ATOM 289 CA ILE A 24 -10.296 -7.812 1.154 1.00 0.00 C ATOM 290 C ILE A 24 -8.829 -8.141 0.888 1.00 0.00 C ATOM 291 O ILE A 24 -8.089 -8.408 1.843 1.00 0.00 O ATOM 292 CB ILE A 24 -10.507 -6.400 1.760 1.00 0.00 C ATOM 293 CG1 ILE A 24 -11.941 -6.147 2.300 1.00 0.00 C ATOM 294 CG2 ILE A 24 -10.228 -5.354 0.675 1.00 0.00 C ATOM 295 CD1 ILE A 24 -12.216 -6.602 3.735 1.00 0.00 C ATOM 0 H ILE A 24 -10.165 -8.870 2.924 1.00 0.00 H new ATOM 0 HA ILE A 24 -10.844 -7.821 0.212 1.00 0.00 H new ATOM 0 HB ILE A 24 -9.825 -6.327 2.607 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -12.148 -5.079 2.234 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -12.648 -6.650 1.640 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -10.372 -4.355 1.087 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -9.201 -5.457 0.326 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -10.912 -5.505 -0.160 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -13.249 -6.372 3.998 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -12.052 -7.677 3.814 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -11.544 -6.082 4.417 1.00 0.00 H new ATOM 307 N CYS A 25 -8.423 -8.125 -0.382 1.00 0.00 N ATOM 308 CA CYS A 25 -7.060 -8.403 -0.808 1.00 0.00 C ATOM 309 C CYS A 25 -6.437 -7.115 -1.337 1.00 0.00 C ATOM 310 O CYS A 25 -7.078 -6.402 -2.117 1.00 0.00 O ATOM 311 CB CYS A 25 -7.068 -9.477 -1.901 1.00 0.00 C ATOM 312 SG CYS A 25 -5.365 -9.891 -2.376 1.00 0.00 S ATOM 0 H CYS A 25 -9.051 -7.913 -1.157 1.00 0.00 H new ATOM 0 HA CYS A 25 -6.474 -8.770 0.034 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -7.581 -10.369 -1.542 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -7.620 -9.119 -2.770 1.00 0.00 H new ATOM 0 HG CYS A 25 -4.592 -9.809 -1.334 1.00 0.00 H new ATOM 318 N PHE A 26 -5.230 -6.808 -0.871 1.00 0.00 N ATOM 319 CA PHE A 26 -4.436 -5.654 -1.249 1.00 0.00 C ATOM 320 C PHE A 26 -2.974 -6.095 -1.206 1.00 0.00 C ATOM 321 O PHE A 26 -2.568 -6.771 -0.263 1.00 0.00 O ATOM 322 CB PHE A 26 -4.689 -4.483 -0.284 1.00 0.00 C ATOM 323 CG PHE A 26 -3.665 -3.367 -0.395 1.00 0.00 C ATOM 324 CD1 PHE A 26 -3.519 -2.662 -1.603 1.00 0.00 C ATOM 325 CD2 PHE A 26 -2.811 -3.079 0.688 1.00 0.00 C ATOM 326 CE1 PHE A 26 -2.511 -1.692 -1.734 1.00 0.00 C ATOM 327 CE2 PHE A 26 -1.811 -2.099 0.560 1.00 0.00 C ATOM 328 CZ PHE A 26 -1.658 -1.408 -0.652 1.00 0.00 C ATOM 0 H PHE A 26 -4.758 -7.393 -0.182 1.00 0.00 H new ATOM 0 HA PHE A 26 -4.703 -5.303 -2.246 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -5.681 -4.074 -0.476 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -4.692 -4.861 0.738 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -4.182 -2.866 -2.431 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -2.925 -3.613 1.620 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -2.391 -1.163 -2.668 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -1.161 -1.878 1.394 1.00 0.00 H new ATOM 0 HZ PHE A 26 -0.886 -0.659 -0.754 1.00 0.00 H new ATOM 338 N GLN A 27 -2.171 -5.688 -2.190 1.00 0.00 N ATOM 339 CA GLN A 27 -0.747 -5.993 -2.297 1.00 0.00 C ATOM 340 C GLN A 27 -0.445 -7.479 -2.011 1.00 0.00 C ATOM 341 O GLN A 27 0.507 -7.807 -1.303 1.00 0.00 O ATOM 342 CB GLN A 27 -0.013 -4.973 -1.400 1.00 0.00 C ATOM 343 CG GLN A 27 1.485 -4.846 -1.684 1.00 0.00 C ATOM 344 CD GLN A 27 2.002 -3.465 -1.293 1.00 0.00 C ATOM 345 OE1 GLN A 27 1.842 -2.504 -2.045 1.00 0.00 O ATOM 346 NE2 GLN A 27 2.616 -3.302 -0.136 1.00 0.00 N ATOM 0 H GLN A 27 -2.509 -5.115 -2.963 1.00 0.00 H new ATOM 0 HA GLN A 27 -0.378 -5.880 -3.316 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -0.479 -3.995 -1.526 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.150 -5.260 -0.357 1.00 0.00 H new ATOM 0 HG2 GLN A 27 2.029 -5.612 -1.131 1.00 0.00 H new ATOM 0 HG3 GLN A 27 1.674 -5.022 -2.743 1.00 0.00 H new ATOM 0 HE21 GLN A 27 2.749 -4.098 0.488 1.00 0.00 H new ATOM 0 HE22 GLN A 27 2.958 -2.380 0.135 1.00 0.00 H new ATOM 355 N ASP A 28 -1.277 -8.371 -2.560 1.00 0.00 N ATOM 356 CA ASP A 28 -1.275 -9.840 -2.470 1.00 0.00 C ATOM 357 C ASP A 28 -1.645 -10.370 -1.082 1.00 0.00 C ATOM 358 O ASP A 28 -2.003 -11.544 -0.936 1.00 0.00 O ATOM 359 CB ASP A 28 0.015 -10.473 -3.018 1.00 0.00 C ATOM 360 CG ASP A 28 0.184 -10.182 -4.507 1.00 0.00 C ATOM 361 OD1 ASP A 28 -0.670 -10.630 -5.307 1.00 0.00 O ATOM 362 OD2 ASP A 28 1.161 -9.485 -4.876 1.00 0.00 O ATOM 0 H ASP A 28 -2.052 -8.050 -3.141 1.00 0.00 H new ATOM 0 HA ASP A 28 -2.079 -10.165 -3.130 1.00 0.00 H new ATOM 0 HB2 ASP A 28 0.874 -10.087 -2.470 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -0.008 -11.551 -2.856 1.00 0.00 H new ATOM 367 N SER A 29 -1.574 -9.529 -0.054 1.00 0.00 N ATOM 368 CA SER A 29 -1.915 -9.851 1.317 1.00 0.00 C ATOM 369 C SER A 29 -3.444 -9.939 1.444 1.00 0.00 C ATOM 370 O SER A 29 -4.190 -9.478 0.573 1.00 0.00 O ATOM 371 CB SER A 29 -1.296 -8.795 2.224 1.00 0.00 C ATOM 372 OG SER A 29 0.118 -8.926 2.247 1.00 0.00 O ATOM 0 H SER A 29 -1.263 -8.564 -0.165 1.00 0.00 H new ATOM 0 HA SER A 29 -1.516 -10.819 1.620 1.00 0.00 H new ATOM 0 HB2 SER A 29 -1.569 -7.800 1.873 1.00 0.00 H new ATOM 0 HB3 SER A 29 -1.693 -8.897 3.234 1.00 0.00 H new ATOM 0 HG SER A 29 0.501 -8.240 2.833 1.00 0.00 H new ATOM 378 N GLN A 30 -3.923 -10.536 2.534 1.00 0.00 N ATOM 379 CA GLN A 30 -5.331 -10.746 2.820 1.00 0.00 C ATOM 380 C GLN A 30 -5.702 -10.188 4.186 1.00 0.00 C ATOM 381 O GLN A 30 -4.999 -10.397 5.180 1.00 0.00 O ATOM 382 CB GLN A 30 -5.600 -12.260 2.794 1.00 0.00 C ATOM 383 CG GLN A 30 -5.560 -12.879 1.385 1.00 0.00 C ATOM 384 CD GLN A 30 -6.726 -12.450 0.491 1.00 0.00 C ATOM 385 OE1 GLN A 30 -7.754 -11.947 0.947 1.00 0.00 O ATOM 386 NE2 GLN A 30 -6.613 -12.671 -0.802 1.00 0.00 N ATOM 0 H GLN A 30 -3.313 -10.899 3.267 1.00 0.00 H new ATOM 0 HA GLN A 30 -5.933 -10.229 2.073 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -4.862 -12.761 3.421 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -6.577 -12.453 3.237 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -4.623 -12.602 0.903 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -5.563 -13.965 1.475 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -5.760 -13.088 -1.176 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -7.378 -12.426 -1.430 1.00 0.00 H new ATOM 395 N TRP A 31 -6.840 -9.494 4.244 1.00 0.00 N ATOM 396 CA TRP A 31 -7.357 -8.911 5.467 1.00 0.00 C ATOM 397 C TRP A 31 -8.839 -9.214 5.652 1.00 0.00 C ATOM 398 O TRP A 31 -9.649 -9.036 4.741 1.00 0.00 O ATOM 399 CB TRP A 31 -7.092 -7.405 5.504 1.00 0.00 C ATOM 400 CG TRP A 31 -5.695 -7.027 5.889 1.00 0.00 C ATOM 401 CD1 TRP A 31 -5.265 -6.806 7.151 1.00 0.00 C ATOM 402 CD2 TRP A 31 -4.549 -6.742 5.032 1.00 0.00 C ATOM 403 NE1 TRP A 31 -3.942 -6.422 7.135 1.00 0.00 N ATOM 404 CE2 TRP A 31 -3.452 -6.349 5.853 1.00 0.00 C ATOM 405 CE3 TRP A 31 -4.337 -6.715 3.640 1.00 0.00 C ATOM 406 CZ2 TRP A 31 -2.209 -5.967 5.328 1.00 0.00 C ATOM 407 CZ3 TRP A 31 -3.112 -6.287 3.102 1.00 0.00 C ATOM 408 CH2 TRP A 31 -2.036 -5.939 3.936 1.00 0.00 C ATOM 0 H TRP A 31 -7.430 -9.323 3.429 1.00 0.00 H new ATOM 0 HA TRP A 31 -6.827 -9.370 6.302 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -7.310 -6.987 4.521 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -7.786 -6.944 6.207 1.00 0.00 H new ATOM 0 HD1 TRP A 31 -5.869 -6.914 8.040 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -3.394 -6.217 7.971 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -5.129 -7.028 2.976 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -1.396 -5.698 5.986 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -2.995 -6.224 2.030 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -1.086 -5.653 3.510 1.00 0.00 H new ATOM 419 N HIS A 32 -9.188 -9.675 6.853 1.00 0.00 N ATOM 420 CA HIS A 32 -10.566 -9.968 7.242 1.00 0.00 C ATOM 421 C HIS A 32 -11.316 -8.631 7.247 1.00 0.00 C ATOM 422 O HIS A 32 -10.669 -7.629 7.552 1.00 0.00 O ATOM 423 CB HIS A 32 -10.577 -10.456 8.695 1.00 0.00 C ATOM 424 CG HIS A 32 -9.965 -11.799 8.961 1.00 0.00 C ATOM 425 ND1 HIS A 32 -8.830 -12.041 9.754 1.00 0.00 N ATOM 426 CD2 HIS A 32 -10.532 -12.979 8.596 1.00 0.00 C ATOM 427 CE1 HIS A 32 -8.744 -13.389 9.809 1.00 0.00 C ATOM 428 NE2 HIS A 32 -9.745 -13.959 9.134 1.00 0.00 N ATOM 0 H HIS A 32 -8.511 -9.858 7.593 1.00 0.00 H new ATOM 0 HA HIS A 32 -11.003 -10.707 6.571 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -10.056 -9.718 9.305 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -11.611 -10.480 9.038 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -11.423 -13.115 8.002 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -7.969 -13.932 10.329 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -9.898 -14.963 9.036 1.00 0.00 H new ATOM 436 N SER A 33 -12.644 -8.599 7.057 1.00 0.00 N ATOM 437 CA SER A 33 -13.399 -7.342 7.064 1.00 0.00 C ATOM 438 C SER A 33 -13.080 -6.467 8.289 1.00 0.00 C ATOM 439 O SER A 33 -12.653 -5.326 8.140 1.00 0.00 O ATOM 440 CB SER A 33 -14.905 -7.580 6.879 1.00 0.00 C ATOM 441 OG SER A 33 -15.463 -8.491 7.812 1.00 0.00 O ATOM 0 H SER A 33 -13.214 -9.429 6.897 1.00 0.00 H new ATOM 0 HA SER A 33 -13.066 -6.770 6.198 1.00 0.00 H new ATOM 0 HB2 SER A 33 -15.426 -6.626 6.962 1.00 0.00 H new ATOM 0 HB3 SER A 33 -15.082 -7.954 5.871 1.00 0.00 H new ATOM 0 HG SER A 33 -16.422 -8.593 7.637 1.00 0.00 H new ATOM 447 N GLU A 34 -13.190 -7.019 9.500 1.00 0.00 N ATOM 448 CA GLU A 34 -12.932 -6.284 10.742 1.00 0.00 C ATOM 449 C GLU A 34 -11.484 -5.766 10.850 1.00 0.00 C ATOM 450 O GLU A 34 -11.214 -4.803 11.571 1.00 0.00 O ATOM 451 CB GLU A 34 -13.252 -7.179 11.951 1.00 0.00 C ATOM 452 CG GLU A 34 -14.694 -7.714 11.972 1.00 0.00 C ATOM 453 CD GLU A 34 -14.891 -8.719 13.103 1.00 0.00 C ATOM 454 OE1 GLU A 34 -14.900 -8.326 14.295 1.00 0.00 O ATOM 455 OE2 GLU A 34 -14.987 -9.932 12.800 1.00 0.00 O ATOM 0 H GLU A 34 -13.461 -7.991 9.648 1.00 0.00 H new ATOM 0 HA GLU A 34 -13.582 -5.409 10.731 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -12.563 -8.023 11.957 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -13.072 -6.614 12.866 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -15.391 -6.885 12.093 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -14.924 -8.187 11.017 1.00 0.00 H new ATOM 462 N CYS A 35 -10.543 -6.437 10.181 1.00 0.00 N ATOM 463 CA CYS A 35 -9.127 -6.097 10.156 1.00 0.00 C ATOM 464 C CYS A 35 -8.716 -5.221 8.977 1.00 0.00 C ATOM 465 O CYS A 35 -7.522 -4.947 8.876 1.00 0.00 O ATOM 466 CB CYS A 35 -8.240 -7.339 10.363 1.00 0.00 C ATOM 467 SG CYS A 35 -7.851 -7.595 12.102 1.00 0.00 S ATOM 0 H CYS A 35 -10.760 -7.262 9.622 1.00 0.00 H new ATOM 0 HA CYS A 35 -8.951 -5.452 11.017 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -8.749 -8.219 9.970 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -7.316 -7.225 9.796 1.00 0.00 H new ATOM 0 HG CYS A 35 -7.105 -8.652 12.229 1.00 0.00 H new ATOM 472 N PHE A 36 -9.626 -4.813 8.088 1.00 0.00 N ATOM 473 CA PHE A 36 -9.279 -3.930 6.984 1.00 0.00 C ATOM 474 C PHE A 36 -9.762 -2.570 7.487 1.00 0.00 C ATOM 475 O PHE A 36 -10.965 -2.280 7.478 1.00 0.00 O ATOM 476 CB PHE A 36 -9.921 -4.426 5.689 1.00 0.00 C ATOM 477 CG PHE A 36 -9.364 -3.761 4.451 1.00 0.00 C ATOM 478 CD1 PHE A 36 -8.030 -4.004 4.067 1.00 0.00 C ATOM 479 CD2 PHE A 36 -10.147 -2.855 3.713 1.00 0.00 C ATOM 480 CE1 PHE A 36 -7.468 -3.304 2.987 1.00 0.00 C ATOM 481 CE2 PHE A 36 -9.590 -2.169 2.621 1.00 0.00 C ATOM 482 CZ PHE A 36 -8.247 -2.387 2.267 1.00 0.00 C ATOM 0 H PHE A 36 -10.609 -5.084 8.116 1.00 0.00 H new ATOM 0 HA PHE A 36 -8.222 -3.885 6.723 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -9.777 -5.504 5.610 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -10.996 -4.251 5.734 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -7.438 -4.730 4.605 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -11.178 -2.687 3.986 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -6.437 -3.472 2.711 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -10.193 -1.475 2.054 1.00 0.00 H new ATOM 0 HZ PHE A 36 -7.814 -1.847 1.438 1.00 0.00 H new ATOM 492 N ASN A 37 -8.833 -1.753 7.986 1.00 0.00 N ATOM 493 CA ASN A 37 -9.148 -0.453 8.557 1.00 0.00 C ATOM 494 C ASN A 37 -7.998 0.557 8.471 1.00 0.00 C ATOM 495 O ASN A 37 -6.852 0.188 8.224 1.00 0.00 O ATOM 496 CB ASN A 37 -9.540 -0.686 10.027 1.00 0.00 C ATOM 497 CG ASN A 37 -8.467 -1.378 10.868 1.00 0.00 C ATOM 498 OD1 ASN A 37 -7.408 -0.813 11.110 1.00 0.00 O ATOM 499 ND2 ASN A 37 -8.715 -2.586 11.352 1.00 0.00 N ATOM 0 H ASN A 37 -7.839 -1.980 8.003 1.00 0.00 H new ATOM 0 HA ASN A 37 -9.960 -0.012 7.979 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -9.777 0.275 10.483 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -10.450 -1.286 10.056 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -8.020 -3.055 11.933 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -9.601 -3.047 11.144 1.00 0.00 H new ATOM 506 N CYS A 38 -8.304 1.847 8.710 1.00 0.00 N ATOM 507 CA CYS A 38 -7.318 2.932 8.664 1.00 0.00 C ATOM 508 C CYS A 38 -6.236 2.694 9.701 1.00 0.00 C ATOM 509 O CYS A 38 -6.552 2.810 10.883 1.00 0.00 O ATOM 510 CB CYS A 38 -7.926 4.329 8.968 1.00 0.00 C ATOM 511 SG CYS A 38 -6.747 5.609 8.477 1.00 0.00 S ATOM 0 H CYS A 38 -9.246 2.162 8.941 1.00 0.00 H new ATOM 0 HA CYS A 38 -6.926 2.929 7.647 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -8.865 4.456 8.428 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -8.155 4.416 10.030 1.00 0.00 H new ATOM 0 HG CYS A 38 -7.250 6.781 8.727 1.00 0.00 H new ATOM 516 N GLY A 39 -4.977 2.571 9.290 1.00 0.00 N ATOM 517 CA GLY A 39 -3.889 2.336 10.249 1.00 0.00 C ATOM 518 C GLY A 39 -3.776 3.425 11.320 1.00 0.00 C ATOM 519 O GLY A 39 -3.324 3.194 12.436 1.00 0.00 O ATOM 0 H GLY A 39 -4.682 2.628 8.315 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -4.045 1.373 10.736 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -2.945 2.270 9.707 1.00 0.00 H new ATOM 523 N LYS A 40 -4.269 4.621 10.992 1.00 0.00 N ATOM 524 CA LYS A 40 -4.260 5.804 11.838 1.00 0.00 C ATOM 525 C LYS A 40 -5.427 5.936 12.816 1.00 0.00 C ATOM 526 O LYS A 40 -5.385 6.780 13.697 1.00 0.00 O ATOM 527 CB LYS A 40 -4.182 7.022 10.919 1.00 0.00 C ATOM 528 CG LYS A 40 -2.738 7.230 10.430 1.00 0.00 C ATOM 529 CD LYS A 40 -2.498 8.587 9.751 1.00 0.00 C ATOM 530 CE LYS A 40 -1.036 8.773 9.301 1.00 0.00 C ATOM 531 NZ LYS A 40 -0.110 9.104 10.407 1.00 0.00 N ATOM 0 H LYS A 40 -4.704 4.793 10.086 1.00 0.00 H new ATOM 0 HA LYS A 40 -3.393 5.719 12.493 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -4.846 6.885 10.066 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -4.525 7.910 11.451 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -2.061 7.135 11.279 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -2.484 6.435 9.729 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -3.155 8.678 8.886 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -2.767 9.387 10.441 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -0.696 7.858 8.815 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -0.993 9.565 8.554 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 0.854 9.215 10.032 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -0.410 9.992 10.857 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -0.122 8.338 11.111 1.00 0.00 H new ATOM 545 N CYS A 41 -6.541 5.233 12.611 1.00 0.00 N ATOM 546 CA CYS A 41 -7.681 5.286 13.510 1.00 0.00 C ATOM 547 C CYS A 41 -8.578 4.056 13.680 1.00 0.00 C ATOM 548 O CYS A 41 -9.505 4.139 14.480 1.00 0.00 O ATOM 549 CB CYS A 41 -8.605 6.404 13.095 1.00 0.00 C ATOM 550 SG CYS A 41 -9.864 6.051 11.857 1.00 0.00 S ATOM 0 H CYS A 41 -6.673 4.611 11.813 1.00 0.00 H new ATOM 0 HA CYS A 41 -7.175 5.406 14.468 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -9.110 6.768 13.990 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -7.990 7.223 12.721 1.00 0.00 H new ATOM 0 HG CYS A 41 -10.561 7.124 11.629 1.00 0.00 H new ATOM 555 N SER A 42 -8.431 3.001 12.888 1.00 0.00 N ATOM 556 CA SER A 42 -9.246 1.782 12.972 1.00 0.00 C ATOM 557 C SER A 42 -10.598 1.862 12.254 1.00 0.00 C ATOM 558 O SER A 42 -11.309 0.862 12.243 1.00 0.00 O ATOM 559 CB SER A 42 -9.481 1.297 14.418 1.00 0.00 C ATOM 560 OG SER A 42 -8.318 1.394 15.212 1.00 0.00 O ATOM 0 H SER A 42 -7.727 2.962 12.151 1.00 0.00 H new ATOM 0 HA SER A 42 -8.631 1.053 12.444 1.00 0.00 H new ATOM 0 HB2 SER A 42 -10.278 1.887 14.871 1.00 0.00 H new ATOM 0 HB3 SER A 42 -9.821 0.262 14.401 1.00 0.00 H new ATOM 0 HG SER A 42 -8.514 1.078 16.119 1.00 0.00 H new ATOM 566 N VAL A 43 -10.986 2.980 11.625 1.00 0.00 N ATOM 567 CA VAL A 43 -12.271 3.024 10.918 1.00 0.00 C ATOM 568 C VAL A 43 -12.225 1.994 9.788 1.00 0.00 C ATOM 569 O VAL A 43 -11.199 1.898 9.101 1.00 0.00 O ATOM 570 CB VAL A 43 -12.626 4.436 10.406 1.00 0.00 C ATOM 571 CG1 VAL A 43 -11.759 4.906 9.223 1.00 0.00 C ATOM 572 CG2 VAL A 43 -14.094 4.526 9.982 1.00 0.00 C ATOM 0 H VAL A 43 -10.445 3.844 11.591 1.00 0.00 H new ATOM 0 HA VAL A 43 -13.071 2.774 11.615 1.00 0.00 H new ATOM 0 HB VAL A 43 -12.428 5.091 11.254 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -12.068 5.906 8.920 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -10.712 4.926 9.525 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -11.882 4.219 8.386 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -14.309 5.534 9.627 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -14.286 3.811 9.182 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -14.734 4.297 10.835 1.00 0.00 H new ATOM 582 N SER A 44 -13.308 1.237 9.634 1.00 0.00 N ATOM 583 CA SER A 44 -13.470 0.209 8.623 1.00 0.00 C ATOM 584 C SER A 44 -13.208 0.804 7.240 1.00 0.00 C ATOM 585 O SER A 44 -13.688 1.899 6.933 1.00 0.00 O ATOM 586 CB SER A 44 -14.911 -0.309 8.753 1.00 0.00 C ATOM 587 OG SER A 44 -15.284 -1.249 7.766 1.00 0.00 O ATOM 0 H SER A 44 -14.126 1.331 10.236 1.00 0.00 H new ATOM 0 HA SER A 44 -12.764 -0.611 8.756 1.00 0.00 H new ATOM 0 HB2 SER A 44 -15.033 -0.764 9.736 1.00 0.00 H new ATOM 0 HB3 SER A 44 -15.595 0.539 8.707 1.00 0.00 H new ATOM 0 HG SER A 44 -16.210 -1.531 7.917 1.00 0.00 H new ATOM 593 N LEU A 45 -12.461 0.077 6.409 1.00 0.00 N ATOM 594 CA LEU A 45 -12.146 0.477 5.038 1.00 0.00 C ATOM 595 C LEU A 45 -12.832 -0.451 4.033 1.00 0.00 C ATOM 596 O LEU A 45 -12.719 -0.243 2.828 1.00 0.00 O ATOM 597 CB LEU A 45 -10.628 0.614 4.819 1.00 0.00 C ATOM 598 CG LEU A 45 -10.013 1.818 5.559 1.00 0.00 C ATOM 599 CD1 LEU A 45 -8.514 1.944 5.258 1.00 0.00 C ATOM 600 CD2 LEU A 45 -10.670 3.162 5.218 1.00 0.00 C ATOM 0 H LEU A 45 -12.052 -0.819 6.673 1.00 0.00 H new ATOM 0 HA LEU A 45 -12.552 1.473 4.864 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -10.136 -0.299 5.153 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -10.429 0.712 3.752 1.00 0.00 H new ATOM 0 HG LEU A 45 -10.189 1.610 6.614 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -8.106 2.802 5.793 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -8.001 1.038 5.580 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -8.368 2.082 4.187 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -10.181 3.959 5.779 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -10.569 3.356 4.150 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -11.727 3.128 5.483 1.00 0.00 H new ATOM 612 N VAL A 46 -13.574 -1.445 4.525 1.00 0.00 N ATOM 613 CA VAL A 46 -14.319 -2.443 3.778 1.00 0.00 C ATOM 614 C VAL A 46 -15.258 -1.747 2.792 1.00 0.00 C ATOM 615 O VAL A 46 -16.143 -0.999 3.211 1.00 0.00 O ATOM 616 CB VAL A 46 -15.097 -3.332 4.775 1.00 0.00 C ATOM 617 CG1 VAL A 46 -15.794 -4.495 4.059 1.00 0.00 C ATOM 618 CG2 VAL A 46 -14.185 -3.907 5.870 1.00 0.00 C ATOM 0 H VAL A 46 -13.673 -1.577 5.532 1.00 0.00 H new ATOM 0 HA VAL A 46 -13.644 -3.077 3.203 1.00 0.00 H new ATOM 0 HB VAL A 46 -15.842 -2.685 5.238 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -16.332 -5.101 4.788 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -16.497 -4.101 3.325 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -15.049 -5.111 3.555 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -14.775 -4.525 6.547 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -13.404 -4.514 5.412 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -13.728 -3.090 6.429 1.00 0.00 H new ATOM 628 N GLY A 47 -15.032 -1.966 1.495 1.00 0.00 N ATOM 629 CA GLY A 47 -15.768 -1.459 0.340 1.00 0.00 C ATOM 630 C GLY A 47 -15.870 0.061 0.174 1.00 0.00 C ATOM 631 O GLY A 47 -16.087 0.521 -0.951 1.00 0.00 O ATOM 0 H GLY A 47 -14.255 -2.559 1.202 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -15.303 -1.864 -0.559 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -16.780 -1.861 0.384 1.00 0.00 H new ATOM 635 N LYS A 48 -15.652 0.850 1.227 1.00 0.00 N ATOM 636 CA LYS A 48 -15.750 2.306 1.230 1.00 0.00 C ATOM 637 C LYS A 48 -14.656 3.056 0.468 1.00 0.00 C ATOM 638 O LYS A 48 -14.769 4.278 0.338 1.00 0.00 O ATOM 639 CB LYS A 48 -15.859 2.789 2.693 1.00 0.00 C ATOM 640 CG LYS A 48 -14.524 2.987 3.441 1.00 0.00 C ATOM 641 CD LYS A 48 -14.441 4.189 4.400 1.00 0.00 C ATOM 642 CE LYS A 48 -15.230 5.451 4.011 1.00 0.00 C ATOM 643 NZ LYS A 48 -15.012 5.914 2.620 1.00 0.00 N ATOM 0 H LYS A 48 -15.391 0.474 2.138 1.00 0.00 H new ATOM 0 HA LYS A 48 -16.649 2.552 0.665 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -16.402 3.734 2.703 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -16.461 2.070 3.248 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -14.316 2.082 4.011 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -13.730 3.087 2.700 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -14.786 3.863 5.381 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -13.392 4.465 4.506 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -16.293 5.256 4.152 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -14.960 6.256 4.694 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -15.753 6.597 2.361 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -14.080 6.370 2.548 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -15.050 5.100 1.973 1.00 0.00 H new ATOM 657 N GLY A 49 -13.597 2.385 0.018 1.00 0.00 N ATOM 658 CA GLY A 49 -12.487 3.004 -0.694 1.00 0.00 C ATOM 659 C GLY A 49 -11.404 3.453 0.286 1.00 0.00 C ATOM 660 O GLY A 49 -11.688 3.863 1.419 1.00 0.00 O ATOM 0 H GLY A 49 -13.487 1.378 0.142 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -12.067 2.297 -1.410 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -12.846 3.860 -1.265 1.00 0.00 H new ATOM 664 N PHE A 50 -10.150 3.394 -0.148 1.00 0.00 N ATOM 665 CA PHE A 50 -8.968 3.761 0.622 1.00 0.00 C ATOM 666 C PHE A 50 -7.897 4.362 -0.291 1.00 0.00 C ATOM 667 O PHE A 50 -8.084 4.467 -1.506 1.00 0.00 O ATOM 668 CB PHE A 50 -8.452 2.537 1.400 1.00 0.00 C ATOM 669 CG PHE A 50 -7.975 1.363 0.561 1.00 0.00 C ATOM 670 CD1 PHE A 50 -8.908 0.472 -0.003 1.00 0.00 C ATOM 671 CD2 PHE A 50 -6.597 1.133 0.376 1.00 0.00 C ATOM 672 CE1 PHE A 50 -8.474 -0.615 -0.784 1.00 0.00 C ATOM 673 CE2 PHE A 50 -6.166 0.019 -0.369 1.00 0.00 C ATOM 674 CZ PHE A 50 -7.101 -0.842 -0.965 1.00 0.00 C ATOM 0 H PHE A 50 -9.920 3.074 -1.089 1.00 0.00 H new ATOM 0 HA PHE A 50 -9.231 4.529 1.349 1.00 0.00 H new ATOM 0 HB2 PHE A 50 -7.629 2.859 2.039 1.00 0.00 H new ATOM 0 HB3 PHE A 50 -9.248 2.188 2.057 1.00 0.00 H new ATOM 0 HD1 PHE A 50 -9.964 0.624 0.165 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -5.873 1.810 0.805 1.00 0.00 H new ATOM 0 HE1 PHE A 50 -9.196 -1.274 -1.243 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -5.110 -0.174 -0.483 1.00 0.00 H new ATOM 0 HZ PHE A 50 -6.764 -1.677 -1.561 1.00 0.00 H new ATOM 684 N LEU A 51 -6.833 4.883 0.320 1.00 0.00 N ATOM 685 CA LEU A 51 -5.689 5.473 -0.365 1.00 0.00 C ATOM 686 C LEU A 51 -4.475 4.649 0.033 1.00 0.00 C ATOM 687 O LEU A 51 -4.445 4.097 1.142 1.00 0.00 O ATOM 688 CB LEU A 51 -5.443 6.938 0.024 1.00 0.00 C ATOM 689 CG LEU A 51 -6.309 7.943 -0.749 1.00 0.00 C ATOM 690 CD1 LEU A 51 -7.768 7.902 -0.295 1.00 0.00 C ATOM 691 CD2 LEU A 51 -5.741 9.350 -0.587 1.00 0.00 C ATOM 0 H LEU A 51 -6.743 4.906 1.336 1.00 0.00 H new ATOM 0 HA LEU A 51 -5.879 5.465 -1.438 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -5.632 7.057 1.091 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -4.392 7.176 -0.142 1.00 0.00 H new ATOM 0 HG LEU A 51 -6.288 7.663 -1.802 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -8.347 8.628 -0.866 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -8.173 6.904 -0.461 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -7.826 8.146 0.766 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -6.360 10.058 -1.138 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -5.733 9.620 0.469 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -4.723 9.379 -0.976 1.00 0.00 H new ATOM 703 N THR A 52 -3.459 4.659 -0.826 1.00 0.00 N ATOM 704 CA THR A 52 -2.227 3.923 -0.628 1.00 0.00 C ATOM 705 C THR A 52 -1.036 4.865 -0.844 1.00 0.00 C ATOM 706 O THR A 52 -0.619 5.145 -1.970 1.00 0.00 O ATOM 707 CB THR A 52 -2.247 2.707 -1.579 1.00 0.00 C ATOM 708 OG1 THR A 52 -2.556 3.080 -2.915 1.00 0.00 O ATOM 709 CG2 THR A 52 -3.304 1.690 -1.160 1.00 0.00 C ATOM 0 H THR A 52 -3.476 5.192 -1.695 1.00 0.00 H new ATOM 0 HA THR A 52 -2.128 3.542 0.389 1.00 0.00 H new ATOM 0 HB THR A 52 -1.246 2.279 -1.524 1.00 0.00 H new ATOM 0 HG1 THR A 52 -2.049 3.884 -3.156 1.00 0.00 H new ATOM 0 HG21 THR A 52 -3.291 0.847 -1.850 1.00 0.00 H new ATOM 0 HG22 THR A 52 -3.089 1.337 -0.152 1.00 0.00 H new ATOM 0 HG23 THR A 52 -4.288 2.159 -1.178 1.00 0.00 H new ATOM 717 N GLN A 53 -0.418 5.323 0.240 1.00 0.00 N ATOM 718 CA GLN A 53 0.726 6.226 0.265 1.00 0.00 C ATOM 719 C GLN A 53 1.686 5.726 1.345 1.00 0.00 C ATOM 720 O GLN A 53 1.254 5.036 2.269 1.00 0.00 O ATOM 721 CB GLN A 53 0.222 7.653 0.541 1.00 0.00 C ATOM 722 CG GLN A 53 1.208 8.718 0.045 1.00 0.00 C ATOM 723 CD GLN A 53 0.700 10.151 0.211 1.00 0.00 C ATOM 724 OE1 GLN A 53 -0.175 10.456 1.027 1.00 0.00 O ATOM 725 NE2 GLN A 53 1.251 11.065 -0.572 1.00 0.00 N ATOM 0 H GLN A 53 -0.720 5.058 1.178 1.00 0.00 H new ATOM 0 HA GLN A 53 1.257 6.247 -0.687 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -0.742 7.797 0.054 1.00 0.00 H new ATOM 0 HB3 GLN A 53 0.060 7.779 1.612 1.00 0.00 H new ATOM 0 HG2 GLN A 53 2.148 8.610 0.586 1.00 0.00 H new ATOM 0 HG3 GLN A 53 1.424 8.538 -1.008 1.00 0.00 H new ATOM 0 HE21 GLN A 53 1.973 10.796 -1.241 1.00 0.00 H new ATOM 0 HE22 GLN A 53 0.954 12.039 -0.507 1.00 0.00 H new ATOM 734 N ASN A 54 2.980 6.048 1.247 1.00 0.00 N ATOM 735 CA ASN A 54 4.026 5.647 2.205 1.00 0.00 C ATOM 736 C ASN A 54 4.046 4.134 2.471 1.00 0.00 C ATOM 737 O ASN A 54 4.581 3.692 3.489 1.00 0.00 O ATOM 738 CB ASN A 54 3.909 6.431 3.529 1.00 0.00 C ATOM 739 CG ASN A 54 4.016 7.928 3.348 1.00 0.00 C ATOM 740 OD1 ASN A 54 5.109 8.482 3.315 1.00 0.00 O ATOM 741 ND2 ASN A 54 2.903 8.605 3.148 1.00 0.00 N ATOM 0 H ASN A 54 3.343 6.611 0.478 1.00 0.00 H new ATOM 0 HA ASN A 54 4.977 5.899 1.736 1.00 0.00 H new ATOM 0 HB2 ASN A 54 2.954 6.196 3.999 1.00 0.00 H new ATOM 0 HB3 ASN A 54 4.691 6.098 4.211 1.00 0.00 H new ATOM 0 HD21 ASN A 54 2.942 9.607 2.962 1.00 0.00 H new ATOM 0 HD22 ASN A 54 2.003 8.127 3.179 1.00 0.00 H new ATOM 748 N LYS A 55 3.496 3.331 1.553 1.00 0.00 N ATOM 749 CA LYS A 55 3.391 1.866 1.636 1.00 0.00 C ATOM 750 C LYS A 55 2.528 1.415 2.829 1.00 0.00 C ATOM 751 O LYS A 55 2.648 0.281 3.291 1.00 0.00 O ATOM 752 CB LYS A 55 4.764 1.171 1.594 1.00 0.00 C ATOM 753 CG LYS A 55 5.670 1.678 0.463 1.00 0.00 C ATOM 754 CD LYS A 55 6.863 0.749 0.212 1.00 0.00 C ATOM 755 CE LYS A 55 7.757 0.558 1.441 1.00 0.00 C ATOM 756 NZ LYS A 55 8.880 -0.354 1.158 1.00 0.00 N ATOM 0 H LYS A 55 3.093 3.700 0.692 1.00 0.00 H new ATOM 0 HA LYS A 55 2.867 1.539 0.738 1.00 0.00 H new ATOM 0 HB2 LYS A 55 5.268 1.321 2.549 1.00 0.00 H new ATOM 0 HB3 LYS A 55 4.616 0.097 1.477 1.00 0.00 H new ATOM 0 HG2 LYS A 55 5.086 1.771 -0.453 1.00 0.00 H new ATOM 0 HG3 LYS A 55 6.035 2.675 0.712 1.00 0.00 H new ATOM 0 HD2 LYS A 55 6.494 -0.224 -0.114 1.00 0.00 H new ATOM 0 HD3 LYS A 55 7.462 1.152 -0.604 1.00 0.00 H new ATOM 0 HE2 LYS A 55 8.145 1.524 1.764 1.00 0.00 H new ATOM 0 HE3 LYS A 55 7.164 0.161 2.265 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 9.464 -0.460 2.012 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 8.509 -1.283 0.874 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 9.460 0.037 0.388 1.00 0.00 H new ATOM 770 N GLU A 56 1.660 2.306 3.317 1.00 0.00 N ATOM 771 CA GLU A 56 0.730 2.135 4.426 1.00 0.00 C ATOM 772 C GLU A 56 -0.707 2.165 3.874 1.00 0.00 C ATOM 773 O GLU A 56 -0.902 2.170 2.656 1.00 0.00 O ATOM 774 CB GLU A 56 0.999 3.257 5.445 1.00 0.00 C ATOM 775 CG GLU A 56 2.287 3.024 6.245 1.00 0.00 C ATOM 776 CD GLU A 56 2.128 1.857 7.210 1.00 0.00 C ATOM 777 OE1 GLU A 56 1.402 2.023 8.216 1.00 0.00 O ATOM 778 OE2 GLU A 56 2.689 0.761 6.986 1.00 0.00 O ATOM 0 H GLU A 56 1.588 3.239 2.911 1.00 0.00 H new ATOM 0 HA GLU A 56 0.863 1.179 4.931 1.00 0.00 H new ATOM 0 HB2 GLU A 56 1.067 4.211 4.922 1.00 0.00 H new ATOM 0 HB3 GLU A 56 0.156 3.330 6.132 1.00 0.00 H new ATOM 0 HG2 GLU A 56 3.113 2.825 5.562 1.00 0.00 H new ATOM 0 HG3 GLU A 56 2.543 3.927 6.800 1.00 0.00 H new ATOM 785 N ILE A 57 -1.734 2.235 4.723 1.00 0.00 N ATOM 786 CA ILE A 57 -3.150 2.247 4.329 1.00 0.00 C ATOM 787 C ILE A 57 -3.893 3.358 5.078 1.00 0.00 C ATOM 788 O ILE A 57 -3.894 3.395 6.315 1.00 0.00 O ATOM 789 CB ILE A 57 -3.773 0.859 4.605 1.00 0.00 C ATOM 790 CG1 ILE A 57 -3.388 0.327 6.014 1.00 0.00 C ATOM 791 CG2 ILE A 57 -3.346 -0.115 3.491 1.00 0.00 C ATOM 792 CD1 ILE A 57 -4.120 -0.929 6.450 1.00 0.00 C ATOM 0 H ILE A 57 -1.603 2.286 5.733 1.00 0.00 H new ATOM 0 HA ILE A 57 -3.236 2.453 3.262 1.00 0.00 H new ATOM 0 HB ILE A 57 -4.859 0.949 4.600 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -2.316 0.128 6.030 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -3.578 1.112 6.746 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -3.782 -1.096 3.679 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -3.694 0.258 2.528 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -2.259 -0.197 3.477 1.00 0.00 H new ATOM 0 HD11 ILE A 57 -3.782 -1.220 7.445 1.00 0.00 H new ATOM 0 HD12 ILE A 57 -5.192 -0.736 6.473 1.00 0.00 H new ATOM 0 HD13 ILE A 57 -3.912 -1.735 5.746 1.00 0.00 H new ATOM 804 N PHE A 58 -4.552 4.279 4.364 1.00 0.00 N ATOM 805 CA PHE A 58 -5.263 5.364 5.034 1.00 0.00 C ATOM 806 C PHE A 58 -6.686 5.590 4.540 1.00 0.00 C ATOM 807 O PHE A 58 -7.056 5.287 3.408 1.00 0.00 O ATOM 808 CB PHE A 58 -4.474 6.681 4.952 1.00 0.00 C ATOM 809 CG PHE A 58 -3.012 6.612 5.352 1.00 0.00 C ATOM 810 CD1 PHE A 58 -2.643 6.182 6.641 1.00 0.00 C ATOM 811 CD2 PHE A 58 -2.010 6.971 4.429 1.00 0.00 C ATOM 812 CE1 PHE A 58 -1.288 6.086 6.993 1.00 0.00 C ATOM 813 CE2 PHE A 58 -0.654 6.856 4.779 1.00 0.00 C ATOM 814 CZ PHE A 58 -0.292 6.422 6.065 1.00 0.00 C ATOM 0 H PHE A 58 -4.605 4.293 3.345 1.00 0.00 H new ATOM 0 HA PHE A 58 -5.345 5.039 6.071 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -4.532 7.052 3.929 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -4.968 7.417 5.586 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -3.406 5.925 7.361 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -2.285 7.335 3.450 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -1.011 5.752 7.982 1.00 0.00 H new ATOM 0 HE2 PHE A 58 0.111 7.102 4.058 1.00 0.00 H new ATOM 0 HZ PHE A 58 0.750 6.347 6.338 1.00 0.00 H new ATOM 824 N CYS A 59 -7.498 6.110 5.469 1.00 0.00 N ATOM 825 CA CYS A 59 -8.889 6.465 5.216 1.00 0.00 C ATOM 826 C CYS A 59 -8.766 7.731 4.353 1.00 0.00 C ATOM 827 O CYS A 59 -7.836 8.496 4.621 1.00 0.00 O ATOM 828 CB CYS A 59 -9.670 6.782 6.529 1.00 0.00 C ATOM 829 SG CYS A 59 -9.703 8.491 7.078 1.00 0.00 S ATOM 0 H CYS A 59 -7.199 6.296 6.426 1.00 0.00 H new ATOM 0 HA CYS A 59 -9.443 5.652 4.745 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -10.700 6.451 6.397 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -9.242 6.179 7.330 1.00 0.00 H new ATOM 0 HG CYS A 59 -10.392 8.581 8.177 1.00 0.00 H new ATOM 834 N GLN A 60 -9.706 8.027 3.452 1.00 0.00 N ATOM 835 CA GLN A 60 -9.663 9.223 2.598 1.00 0.00 C ATOM 836 C GLN A 60 -9.313 10.460 3.426 1.00 0.00 C ATOM 837 O GLN A 60 -8.309 11.094 3.133 1.00 0.00 O ATOM 838 CB GLN A 60 -10.973 9.400 1.810 1.00 0.00 C ATOM 839 CG GLN A 60 -11.087 8.441 0.610 1.00 0.00 C ATOM 840 CD GLN A 60 -12.487 7.857 0.476 1.00 0.00 C ATOM 841 OE1 GLN A 60 -12.891 7.083 1.343 1.00 0.00 O ATOM 842 NE2 GLN A 60 -13.238 8.188 -0.558 1.00 0.00 N ATOM 0 H GLN A 60 -10.525 7.441 3.291 1.00 0.00 H new ATOM 0 HA GLN A 60 -8.873 9.089 1.859 1.00 0.00 H new ATOM 0 HB2 GLN A 60 -11.818 9.238 2.479 1.00 0.00 H new ATOM 0 HB3 GLN A 60 -11.041 10.428 1.454 1.00 0.00 H new ATOM 0 HG2 GLN A 60 -10.827 8.973 -0.305 1.00 0.00 H new ATOM 0 HG3 GLN A 60 -10.366 7.631 0.723 1.00 0.00 H new ATOM 0 HE21 GLN A 60 -12.880 8.832 -1.263 1.00 0.00 H new ATOM 0 HE22 GLN A 60 -14.177 7.800 -0.652 1.00 0.00 H new ATOM 851 N LYS A 61 -10.020 10.725 4.536 1.00 0.00 N ATOM 852 CA LYS A 61 -9.744 11.898 5.377 1.00 0.00 C ATOM 853 C LYS A 61 -8.261 11.951 5.780 1.00 0.00 C ATOM 854 O LYS A 61 -7.611 12.983 5.640 1.00 0.00 O ATOM 855 CB LYS A 61 -10.701 11.971 6.588 1.00 0.00 C ATOM 856 CG LYS A 61 -12.087 12.566 6.279 1.00 0.00 C ATOM 857 CD LYS A 61 -13.141 11.630 5.650 1.00 0.00 C ATOM 858 CE LYS A 61 -13.849 10.669 6.619 1.00 0.00 C ATOM 859 NZ LYS A 61 -14.796 11.345 7.530 1.00 0.00 N ATOM 0 H LYS A 61 -10.787 10.142 4.871 1.00 0.00 H new ATOM 0 HA LYS A 61 -9.940 12.793 4.786 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -10.834 10.966 6.990 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -10.231 12.568 7.370 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -12.499 12.960 7.208 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -11.947 13.414 5.608 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -13.897 12.243 5.160 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -12.656 11.039 4.872 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -14.386 9.915 6.043 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -13.099 10.144 7.211 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -15.238 10.642 8.155 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -14.285 12.046 8.104 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -15.532 11.824 6.973 1.00 0.00 H new ATOM 873 N CYS A 62 -7.735 10.852 6.321 1.00 0.00 N ATOM 874 CA CYS A 62 -6.335 10.734 6.736 1.00 0.00 C ATOM 875 C CYS A 62 -5.346 10.775 5.575 1.00 0.00 C ATOM 876 O CYS A 62 -4.213 11.201 5.783 1.00 0.00 O ATOM 877 CB CYS A 62 -6.086 9.493 7.623 1.00 0.00 C ATOM 878 SG CYS A 62 -6.280 9.960 9.314 1.00 0.00 S ATOM 0 H CYS A 62 -8.278 10.004 6.486 1.00 0.00 H new ATOM 0 HA CYS A 62 -6.148 11.624 7.338 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -6.787 8.699 7.367 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -5.084 9.101 7.452 1.00 0.00 H new ATOM 0 HG CYS A 62 -6.076 8.926 10.076 1.00 0.00 H new ATOM 883 N GLY A 63 -5.740 10.331 4.384 1.00 0.00 N ATOM 884 CA GLY A 63 -4.844 10.345 3.250 1.00 0.00 C ATOM 885 C GLY A 63 -4.805 11.717 2.584 1.00 0.00 C ATOM 886 O GLY A 63 -3.757 12.067 2.042 1.00 0.00 O ATOM 0 H GLY A 63 -6.670 9.961 4.188 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -3.841 10.068 3.574 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -5.162 9.596 2.525 1.00 0.00 H new ATOM 890 N SER A 64 -5.864 12.532 2.713 1.00 0.00 N ATOM 891 CA SER A 64 -5.939 13.867 2.129 1.00 0.00 C ATOM 892 C SER A 64 -4.846 14.748 2.715 1.00 0.00 C ATOM 893 O SER A 64 -4.024 15.271 1.965 1.00 0.00 O ATOM 894 CB SER A 64 -7.322 14.498 2.352 1.00 0.00 C ATOM 895 OG SER A 64 -8.344 13.631 1.894 1.00 0.00 O ATOM 0 H SER A 64 -6.701 12.272 3.235 1.00 0.00 H new ATOM 0 HA SER A 64 -5.788 13.780 1.053 1.00 0.00 H new ATOM 0 HB2 SER A 64 -7.465 14.710 3.412 1.00 0.00 H new ATOM 0 HB3 SER A 64 -7.382 15.451 1.826 1.00 0.00 H new ATOM 0 HG SER A 64 -8.358 12.821 2.446 1.00 0.00 H new