USER MOD reduce.3.24.130724 H: found=0, std=0, add=320, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 323 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 24 ASN : amide:sc= 0 X(o=0.0027,f=0.0025) USER MOD Set 1.2: A 26 TYR OH : rot 7:sc= 0.00267 USER MOD Single : A 5 THR OG1 : rot -87:sc= 1.32 USER MOD Single : A 9 ASN :FLIP amide:sc= 0.263 F(o=-0.35,f=0.26) USER MOD Single : A 20 THR OG1 : rot 180:sc= -0.006 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 163:sc= 0.921 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ -152:sc= -0.285 (180deg=-1.06) USER MOD Single : A 39 MET CE :methyl 161:sc= -0.142 (180deg=-0.714) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot 117:sc= 0.27 USER MOD Single : A 46 ASN : amide:sc= 0.0169 K(o=0.017,f=-3.5!) USER MOD Single : A 47 TYR OH : rot 38:sc= 1.81 USER MOD Single : A 52 LYS NZ :NH3+ -118:sc= -0.031 (180deg=-1.03) USER MOD ----------------------------------------------------------------- ATOM 64 N THR A 5 9.251 1.053 -1.069 1.00 0.00 N ATOM 65 CA THR A 5 8.282 0.005 -1.310 1.00 0.00 C ATOM 66 C THR A 5 8.759 -0.939 -2.404 1.00 0.00 C ATOM 67 O THR A 5 9.719 -0.655 -3.124 1.00 0.00 O ATOM 68 CB THR A 5 6.948 0.612 -1.747 1.00 0.00 C ATOM 69 OG1 THR A 5 7.147 1.633 -2.709 1.00 0.00 O ATOM 70 CG2 THR A 5 6.135 1.196 -0.622 1.00 0.00 C ATOM 0 HA THR A 5 8.159 -0.550 -0.380 1.00 0.00 H new ATOM 0 HB THR A 5 6.391 -0.227 -2.164 1.00 0.00 H new ATOM 0 HG1 THR A 5 7.299 2.487 -2.253 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.206 1.605 -1.019 1.00 0.00 H new ATOM 0 HG22 THR A 5 5.907 0.417 0.105 1.00 0.00 H new ATOM 0 HG23 THR A 5 6.703 1.990 -0.137 1.00 0.00 H new ATOM 78 N VAL A 6 8.038 -2.031 -2.554 1.00 0.00 N ATOM 79 CA VAL A 6 8.312 -3.006 -3.594 1.00 0.00 C ATOM 80 C VAL A 6 7.132 -2.979 -4.530 1.00 0.00 C ATOM 81 O VAL A 6 6.323 -2.058 -4.451 1.00 0.00 O ATOM 82 CB VAL A 6 8.480 -4.442 -3.047 1.00 0.00 C ATOM 83 CG1 VAL A 6 9.673 -5.135 -3.686 1.00 0.00 C ATOM 84 CG2 VAL A 6 8.601 -4.446 -1.537 1.00 0.00 C ATOM 0 H VAL A 6 7.245 -2.269 -1.959 1.00 0.00 H new ATOM 0 HA VAL A 6 9.251 -2.746 -4.082 1.00 0.00 H new ATOM 0 HB VAL A 6 7.582 -5.001 -3.311 1.00 0.00 H new ATOM 0 HG11 VAL A 6 9.767 -6.143 -3.283 1.00 0.00 H new ATOM 0 HG12 VAL A 6 9.528 -5.188 -4.765 1.00 0.00 H new ATOM 0 HG13 VAL A 6 10.580 -4.571 -3.469 1.00 0.00 H new ATOM 0 HG21 VAL A 6 8.718 -5.471 -1.184 1.00 0.00 H new ATOM 0 HG22 VAL A 6 9.470 -3.859 -1.240 1.00 0.00 H new ATOM 0 HG23 VAL A 6 7.702 -4.012 -1.099 1.00 0.00 H new ATOM 94 N GLY A 7 7.026 -3.988 -5.373 1.00 0.00 N ATOM 95 CA GLY A 7 5.904 -4.100 -6.301 1.00 0.00 C ATOM 96 C GLY A 7 5.449 -2.768 -6.866 1.00 0.00 C ATOM 97 O GLY A 7 6.255 -1.991 -7.384 1.00 0.00 O ATOM 0 H GLY A 7 7.703 -4.748 -5.439 1.00 0.00 H new ATOM 0 HA2 GLY A 7 6.188 -4.756 -7.124 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.066 -4.574 -5.790 1.00 0.00 H new ATOM 101 N GLY A 8 4.153 -2.508 -6.694 1.00 0.00 N ATOM 102 CA GLY A 8 3.526 -1.264 -7.108 1.00 0.00 C ATOM 103 C GLY A 8 4.019 -0.682 -8.418 1.00 0.00 C ATOM 104 O GLY A 8 4.280 -1.400 -9.387 1.00 0.00 O ATOM 0 H GLY A 8 3.507 -3.166 -6.258 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.451 -1.429 -7.187 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.678 -0.523 -6.323 1.00 0.00 H new ATOM 108 N ASN A 9 4.131 0.639 -8.431 1.00 0.00 N ATOM 109 CA ASN A 9 4.589 1.386 -9.596 1.00 0.00 C ATOM 110 C ASN A 9 5.336 2.633 -9.147 1.00 0.00 C ATOM 111 O ASN A 9 6.123 3.204 -9.904 1.00 0.00 O ATOM 112 CB ASN A 9 3.429 1.786 -10.516 1.00 0.00 C ATOM 113 CG ASN A 9 2.083 1.783 -9.832 1.00 0.00 C ATOM 114 OD1 ASN A 9 1.637 2.952 -9.441 1.00 0.00 O flip ATOM 115 ND2 ASN A 9 1.464 0.739 -9.646 1.00 0.00 N flip ATOM 0 H ASN A 9 3.905 1.227 -7.629 1.00 0.00 H new ATOM 0 HA ASN A 9 5.254 0.734 -10.163 1.00 0.00 H new ATOM 0 HB2 ASN A 9 3.621 2.782 -10.916 1.00 0.00 H new ATOM 0 HB3 ASN A 9 3.397 1.102 -11.364 1.00 0.00 H new ATOM 0 HD21 ASN A 9 1.851 -0.148 -9.968 1.00 0.00 H new ATOM 0 HD22 ASN A 9 0.563 0.759 -9.169 1.00 0.00 H new ATOM 147 N ALA A 13 8.844 5.497 -3.561 1.00 0.00 N ATOM 148 CA ALA A 13 7.930 6.202 -2.673 1.00 0.00 C ATOM 149 C ALA A 13 7.484 5.300 -1.528 1.00 0.00 C ATOM 150 O ALA A 13 7.211 4.119 -1.733 1.00 0.00 O ATOM 151 CB ALA A 13 6.723 6.723 -3.440 1.00 0.00 C ATOM 0 HA ALA A 13 8.462 7.055 -2.252 1.00 0.00 H new ATOM 0 HB1 ALA A 13 6.055 7.246 -2.756 1.00 0.00 H new ATOM 0 HB2 ALA A 13 7.055 7.410 -4.218 1.00 0.00 H new ATOM 0 HB3 ALA A 13 6.193 5.887 -3.896 1.00 0.00 H new ATOM 157 N PRO A 14 7.395 5.851 -0.308 1.00 0.00 N ATOM 158 CA PRO A 14 6.971 5.106 0.868 1.00 0.00 C ATOM 159 C PRO A 14 5.449 5.062 0.998 1.00 0.00 C ATOM 160 O PRO A 14 4.733 5.752 0.267 1.00 0.00 O ATOM 161 CB PRO A 14 7.596 5.895 2.018 1.00 0.00 C ATOM 162 CG PRO A 14 7.717 7.303 1.518 1.00 0.00 C ATOM 163 CD PRO A 14 7.692 7.255 0.006 1.00 0.00 C ATOM 0 HA PRO A 14 7.280 4.061 0.837 1.00 0.00 H new ATOM 0 HB2 PRO A 14 6.973 5.848 2.911 1.00 0.00 H new ATOM 0 HB3 PRO A 14 8.571 5.489 2.288 1.00 0.00 H new ATOM 0 HG2 PRO A 14 6.898 7.915 1.895 1.00 0.00 H new ATOM 0 HG3 PRO A 14 8.643 7.757 1.871 1.00 0.00 H new ATOM 0 HD2 PRO A 14 6.932 7.923 -0.401 1.00 0.00 H new ATOM 0 HD3 PRO A 14 8.648 7.564 -0.418 1.00 0.00 H new ATOM 171 N CYS A 15 4.958 4.247 1.920 1.00 0.00 N ATOM 172 CA CYS A 15 3.522 4.116 2.132 1.00 0.00 C ATOM 173 C CYS A 15 2.997 5.278 2.973 1.00 0.00 C ATOM 174 O CYS A 15 3.623 5.664 3.964 1.00 0.00 O ATOM 175 CB CYS A 15 3.201 2.811 2.864 1.00 0.00 C ATOM 176 SG CYS A 15 4.377 1.451 2.552 1.00 0.00 S ATOM 0 H CYS A 15 5.531 3.667 2.533 1.00 0.00 H new ATOM 0 HA CYS A 15 3.043 4.118 1.153 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.172 3.009 3.935 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.203 2.484 2.573 1.00 0.00 H new ATOM 181 N VAL A 16 1.836 5.809 2.605 1.00 0.00 N ATOM 182 CA VAL A 16 1.220 6.897 3.359 1.00 0.00 C ATOM 183 C VAL A 16 0.120 6.328 4.246 1.00 0.00 C ATOM 184 O VAL A 16 -0.909 5.865 3.752 1.00 0.00 O ATOM 185 CB VAL A 16 0.630 7.986 2.436 1.00 0.00 C ATOM 186 CG1 VAL A 16 -0.091 9.065 3.239 1.00 0.00 C ATOM 187 CG2 VAL A 16 1.719 8.613 1.579 1.00 0.00 C ATOM 0 H VAL A 16 1.303 5.505 1.791 1.00 0.00 H new ATOM 0 HA VAL A 16 1.996 7.367 3.963 1.00 0.00 H new ATOM 0 HB VAL A 16 -0.098 7.504 1.784 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -0.494 9.816 2.559 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -0.905 8.614 3.806 1.00 0.00 H new ATOM 0 HG13 VAL A 16 0.611 9.537 3.926 1.00 0.00 H new ATOM 0 HG21 VAL A 16 1.282 9.377 0.937 1.00 0.00 H new ATOM 0 HG22 VAL A 16 2.472 9.068 2.223 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.185 7.844 0.963 1.00 0.00 H new ATOM 197 N PHE A 17 0.360 6.328 5.550 1.00 0.00 N ATOM 198 CA PHE A 17 -0.590 5.785 6.504 1.00 0.00 C ATOM 199 C PHE A 17 -1.178 6.870 7.386 1.00 0.00 C ATOM 200 O PHE A 17 -0.474 7.774 7.830 1.00 0.00 O ATOM 201 CB PHE A 17 0.100 4.745 7.377 1.00 0.00 C ATOM 202 CG PHE A 17 0.469 3.483 6.656 1.00 0.00 C ATOM 203 CD1 PHE A 17 -0.132 3.141 5.460 1.00 0.00 C ATOM 204 CD2 PHE A 17 1.423 2.640 7.185 1.00 0.00 C ATOM 205 CE1 PHE A 17 0.221 1.974 4.805 1.00 0.00 C ATOM 206 CE2 PHE A 17 1.783 1.476 6.543 1.00 0.00 C ATOM 207 CZ PHE A 17 1.183 1.135 5.345 1.00 0.00 C ATOM 0 H PHE A 17 1.211 6.701 5.971 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.403 5.326 5.942 1.00 0.00 H new ATOM 0 HB2 PHE A 17 1.003 5.185 7.801 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -0.555 4.495 8.211 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -0.883 3.789 5.033 1.00 0.00 H new ATOM 0 HD2 PHE A 17 1.897 2.897 8.121 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.255 1.716 3.870 1.00 0.00 H new ATOM 0 HE2 PHE A 17 2.533 0.830 6.975 1.00 0.00 H new ATOM 0 HZ PHE A 17 1.461 0.224 4.835 1.00 0.00 H new ATOM 217 N PRO A 18 -2.481 6.782 7.658 1.00 0.00 N ATOM 218 CA PRO A 18 -3.331 5.718 7.142 1.00 0.00 C ATOM 219 C PRO A 18 -3.897 6.044 5.761 1.00 0.00 C ATOM 220 O PRO A 18 -4.365 7.163 5.523 1.00 0.00 O ATOM 221 CB PRO A 18 -4.472 5.642 8.169 1.00 0.00 C ATOM 222 CG PRO A 18 -4.272 6.797 9.113 1.00 0.00 C ATOM 223 CD PRO A 18 -3.249 7.708 8.490 1.00 0.00 C ATOM 0 HA PRO A 18 -2.780 4.786 7.019 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -5.442 5.706 7.677 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -4.449 4.693 8.706 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -5.210 7.327 9.277 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -3.931 6.444 10.086 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -3.713 8.498 7.899 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -2.626 8.195 9.240 1.00 0.00 H new ATOM 231 N PHE A 19 -3.889 5.068 4.858 1.00 0.00 N ATOM 232 CA PHE A 19 -4.449 5.299 3.538 1.00 0.00 C ATOM 233 C PHE A 19 -5.852 4.726 3.485 1.00 0.00 C ATOM 234 O PHE A 19 -6.410 4.346 4.512 1.00 0.00 O ATOM 235 CB PHE A 19 -3.572 4.753 2.392 1.00 0.00 C ATOM 236 CG PHE A 19 -3.450 3.254 2.291 1.00 0.00 C ATOM 237 CD1 PHE A 19 -2.547 2.564 3.075 1.00 0.00 C ATOM 238 CD2 PHE A 19 -4.221 2.542 1.382 1.00 0.00 C ATOM 239 CE1 PHE A 19 -2.409 1.193 2.960 1.00 0.00 C ATOM 240 CE2 PHE A 19 -4.093 1.170 1.266 1.00 0.00 C ATOM 241 CZ PHE A 19 -3.185 0.495 2.053 1.00 0.00 C ATOM 0 H PHE A 19 -3.510 4.134 5.013 1.00 0.00 H new ATOM 0 HA PHE A 19 -4.484 6.377 3.379 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -3.972 5.127 1.449 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -2.571 5.170 2.501 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -1.940 3.102 3.788 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -4.929 3.066 0.758 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.696 0.668 3.578 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -4.704 0.628 0.559 1.00 0.00 H new ATOM 0 HZ PHE A 19 -3.080 -0.576 1.962 1.00 0.00 H new ATOM 251 N THR A 20 -6.449 4.694 2.312 1.00 0.00 N ATOM 252 CA THR A 20 -7.806 4.188 2.186 1.00 0.00 C ATOM 253 C THR A 20 -7.993 3.410 0.894 1.00 0.00 C ATOM 254 O THR A 20 -7.686 3.899 -0.195 1.00 0.00 O ATOM 255 CB THR A 20 -8.797 5.359 2.246 1.00 0.00 C ATOM 256 OG1 THR A 20 -8.578 6.149 3.406 1.00 0.00 O ATOM 257 CG2 THR A 20 -10.246 4.930 2.263 1.00 0.00 C ATOM 0 H THR A 20 -6.025 5.008 1.439 1.00 0.00 H new ATOM 0 HA THR A 20 -7.994 3.504 3.013 1.00 0.00 H new ATOM 0 HB THR A 20 -8.613 5.926 1.334 1.00 0.00 H new ATOM 0 HG1 THR A 20 -9.219 6.890 3.423 1.00 0.00 H new ATOM 0 HG21 THR A 20 -10.886 5.811 2.306 1.00 0.00 H new ATOM 0 HG22 THR A 20 -10.468 4.364 1.359 1.00 0.00 H new ATOM 0 HG23 THR A 20 -10.430 4.305 3.137 1.00 0.00 H new ATOM 265 N PHE A 21 -8.511 2.197 1.033 1.00 0.00 N ATOM 266 CA PHE A 21 -8.765 1.335 -0.101 1.00 0.00 C ATOM 267 C PHE A 21 -10.152 0.730 0.028 1.00 0.00 C ATOM 268 O PHE A 21 -10.551 0.319 1.118 1.00 0.00 O ATOM 269 CB PHE A 21 -7.714 0.236 -0.171 1.00 0.00 C ATOM 270 CG PHE A 21 -7.591 -0.423 -1.515 1.00 0.00 C ATOM 271 CD1 PHE A 21 -7.997 0.208 -2.681 1.00 0.00 C ATOM 272 CD2 PHE A 21 -7.036 -1.677 -1.608 1.00 0.00 C ATOM 273 CE1 PHE A 21 -7.845 -0.413 -3.907 1.00 0.00 C ATOM 274 CE2 PHE A 21 -6.889 -2.310 -2.824 1.00 0.00 C ATOM 275 CZ PHE A 21 -7.289 -1.678 -3.980 1.00 0.00 C ATOM 0 H PHE A 21 -8.764 1.789 1.933 1.00 0.00 H new ATOM 0 HA PHE A 21 -8.712 1.920 -1.019 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.747 0.658 0.103 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -7.952 -0.525 0.572 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -8.436 1.194 -2.631 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -6.708 -2.177 -0.709 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -8.161 0.090 -4.809 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -6.461 -3.300 -2.870 1.00 0.00 H new ATOM 0 HZ PHE A 21 -7.170 -2.166 -4.936 1.00 0.00 H new ATOM 285 N LEU A 22 -10.838 0.635 -1.099 1.00 0.00 N ATOM 286 CA LEU A 22 -12.153 0.059 -1.223 1.00 0.00 C ATOM 287 C LEU A 22 -13.097 0.397 -0.062 1.00 0.00 C ATOM 288 O LEU A 22 -13.957 -0.405 0.299 1.00 0.00 O ATOM 289 CB LEU A 22 -11.948 -1.421 -1.379 1.00 0.00 C ATOM 290 CG LEU A 22 -11.203 -1.867 -2.641 1.00 0.00 C ATOM 291 CD1 LEU A 22 -10.944 -0.735 -3.619 1.00 0.00 C ATOM 292 CD2 LEU A 22 -9.947 -2.597 -2.252 1.00 0.00 C ATOM 0 H LEU A 22 -10.471 0.974 -1.988 1.00 0.00 H new ATOM 0 HA LEU A 22 -12.661 0.486 -2.088 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -11.400 -1.785 -0.510 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -12.924 -1.906 -1.367 1.00 0.00 H new ATOM 0 HG LEU A 22 -11.850 -2.554 -3.187 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -10.413 -1.121 -4.490 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -11.893 -0.303 -3.935 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -10.339 0.032 -3.136 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -9.417 -2.914 -3.150 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -9.307 -1.935 -1.668 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -10.205 -3.472 -1.655 1.00 0.00 H new ATOM 304 N GLY A 23 -12.958 1.598 0.494 1.00 0.00 N ATOM 305 CA GLY A 23 -13.833 2.019 1.575 1.00 0.00 C ATOM 306 C GLY A 23 -13.237 1.894 2.970 1.00 0.00 C ATOM 307 O GLY A 23 -13.822 2.396 3.930 1.00 0.00 O ATOM 0 H GLY A 23 -12.257 2.285 0.216 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -14.117 3.058 1.409 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -14.748 1.428 1.533 1.00 0.00 H new ATOM 311 N ASN A 24 -12.103 1.217 3.117 1.00 0.00 N ATOM 312 CA ASN A 24 -11.504 1.048 4.436 1.00 0.00 C ATOM 313 C ASN A 24 -10.233 1.854 4.588 1.00 0.00 C ATOM 314 O ASN A 24 -9.551 2.158 3.615 1.00 0.00 O ATOM 315 CB ASN A 24 -11.197 -0.426 4.675 1.00 0.00 C ATOM 316 CG ASN A 24 -12.439 -1.283 4.644 1.00 0.00 C ATOM 317 OD1 ASN A 24 -13.261 -1.241 5.563 1.00 0.00 O ATOM 318 ND2 ASN A 24 -12.591 -2.051 3.578 1.00 0.00 N ATOM 0 H ASN A 24 -11.587 0.782 2.352 1.00 0.00 H new ATOM 0 HA ASN A 24 -12.222 1.410 5.172 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -10.497 -0.777 3.916 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -10.704 -0.540 5.640 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -13.417 -2.643 3.490 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -11.883 -2.051 2.844 1.00 0.00 H new ATOM 325 N LYS A 25 -9.914 2.183 5.827 1.00 0.00 N ATOM 326 CA LYS A 25 -8.734 2.926 6.149 1.00 0.00 C ATOM 327 C LYS A 25 -7.627 1.948 6.499 1.00 0.00 C ATOM 328 O LYS A 25 -7.816 1.072 7.341 1.00 0.00 O ATOM 329 CB LYS A 25 -9.041 3.836 7.332 1.00 0.00 C ATOM 330 CG LYS A 25 -10.373 4.574 7.204 1.00 0.00 C ATOM 331 CD LYS A 25 -11.513 3.817 7.877 1.00 0.00 C ATOM 332 CE LYS A 25 -11.341 3.751 9.387 1.00 0.00 C ATOM 333 NZ LYS A 25 -12.290 2.788 10.004 1.00 0.00 N ATOM 0 H LYS A 25 -10.480 1.934 6.638 1.00 0.00 H new ATOM 0 HA LYS A 25 -8.414 3.537 5.305 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -9.051 3.241 8.245 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.239 4.566 7.436 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -10.283 5.565 7.650 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -10.607 4.719 6.149 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -12.460 4.303 7.641 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -11.564 2.806 7.474 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -10.318 3.458 9.625 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -11.497 4.741 9.815 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -12.145 2.769 11.034 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -13.266 3.082 9.798 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -12.124 1.839 9.613 1.00 0.00 H new ATOM 347 N TYR A 26 -6.490 2.059 5.839 1.00 0.00 N ATOM 348 CA TYR A 26 -5.411 1.142 6.091 1.00 0.00 C ATOM 349 C TYR A 26 -4.255 1.833 6.779 1.00 0.00 C ATOM 350 O TYR A 26 -3.565 2.671 6.200 1.00 0.00 O ATOM 351 CB TYR A 26 -4.960 0.497 4.793 1.00 0.00 C ATOM 352 CG TYR A 26 -6.055 -0.276 4.098 1.00 0.00 C ATOM 353 CD1 TYR A 26 -7.111 0.373 3.480 1.00 0.00 C ATOM 354 CD2 TYR A 26 -6.040 -1.658 4.075 1.00 0.00 C ATOM 355 CE1 TYR A 26 -8.117 -0.333 2.864 1.00 0.00 C ATOM 356 CE2 TYR A 26 -7.041 -2.370 3.452 1.00 0.00 C ATOM 357 CZ TYR A 26 -8.079 -1.704 2.849 1.00 0.00 C ATOM 358 OH TYR A 26 -9.087 -2.411 2.240 1.00 0.00 O ATOM 0 H TYR A 26 -6.297 2.769 5.133 1.00 0.00 H new ATOM 0 HA TYR A 26 -5.773 0.362 6.761 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -4.588 1.271 4.121 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -4.126 -0.174 4.999 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -7.145 1.452 3.482 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -5.230 -2.188 4.553 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -8.936 0.191 2.393 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -7.009 -3.449 3.438 1.00 0.00 H new ATOM 0 HH TYR A 26 -9.687 -1.791 1.775 1.00 0.00 H new ATOM 368 N GLU A 27 -4.071 1.468 8.026 1.00 0.00 N ATOM 369 CA GLU A 27 -3.021 2.019 8.863 1.00 0.00 C ATOM 370 C GLU A 27 -1.751 1.191 8.752 1.00 0.00 C ATOM 371 O GLU A 27 -0.688 1.583 9.238 1.00 0.00 O ATOM 372 CB GLU A 27 -3.505 2.047 10.300 1.00 0.00 C ATOM 373 CG GLU A 27 -4.745 2.898 10.506 1.00 0.00 C ATOM 374 CD GLU A 27 -5.242 2.868 11.930 1.00 0.00 C ATOM 375 OE1 GLU A 27 -5.588 1.775 12.416 1.00 0.00 O ATOM 376 OE2 GLU A 27 -5.277 3.934 12.566 1.00 0.00 O ATOM 0 H GLU A 27 -4.650 0.773 8.497 1.00 0.00 H new ATOM 0 HA GLU A 27 -2.790 3.031 8.530 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -3.716 1.028 10.624 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -2.705 2.425 10.937 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -4.525 3.928 10.224 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -5.535 2.548 9.842 1.00 0.00 H new ATOM 383 N SER A 28 -1.883 0.046 8.117 1.00 0.00 N ATOM 384 CA SER A 28 -0.792 -0.871 7.912 1.00 0.00 C ATOM 385 C SER A 28 -0.857 -1.387 6.481 1.00 0.00 C ATOM 386 O SER A 28 -1.658 -0.891 5.684 1.00 0.00 O ATOM 387 CB SER A 28 -0.924 -2.017 8.907 1.00 0.00 C ATOM 388 OG SER A 28 -2.287 -2.392 9.062 1.00 0.00 O ATOM 0 H SER A 28 -2.768 -0.275 7.724 1.00 0.00 H new ATOM 0 HA SER A 28 0.168 -0.379 8.068 1.00 0.00 H new ATOM 0 HB2 SER A 28 -0.343 -2.873 8.563 1.00 0.00 H new ATOM 0 HB3 SER A 28 -0.512 -1.718 9.871 1.00 0.00 H new ATOM 0 HG SER A 28 -2.352 -3.130 9.703 1.00 0.00 H new ATOM 394 N CYS A 29 -0.050 -2.386 6.145 1.00 0.00 N ATOM 395 CA CYS A 29 -0.093 -2.935 4.806 1.00 0.00 C ATOM 396 C CYS A 29 -1.391 -3.702 4.605 1.00 0.00 C ATOM 397 O CYS A 29 -2.117 -3.994 5.554 1.00 0.00 O ATOM 398 CB CYS A 29 1.101 -3.844 4.524 1.00 0.00 C ATOM 399 SG CYS A 29 2.707 -2.977 4.429 1.00 0.00 S ATOM 0 H CYS A 29 0.627 -2.822 6.771 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.045 -2.103 4.104 1.00 0.00 H new ATOM 0 HB2 CYS A 29 1.157 -4.602 5.305 1.00 0.00 H new ATOM 0 HB3 CYS A 29 0.929 -4.368 3.584 1.00 0.00 H new ATOM 404 N THR A 30 -1.674 -4.023 3.368 1.00 0.00 N ATOM 405 CA THR A 30 -2.882 -4.746 3.021 1.00 0.00 C ATOM 406 C THR A 30 -2.599 -5.697 1.875 1.00 0.00 C ATOM 407 O THR A 30 -1.572 -5.597 1.217 1.00 0.00 O ATOM 408 CB THR A 30 -3.990 -3.770 2.593 1.00 0.00 C ATOM 409 OG1 THR A 30 -5.182 -4.471 2.300 1.00 0.00 O ATOM 410 CG2 THR A 30 -3.631 -2.967 1.359 1.00 0.00 C ATOM 0 H THR A 30 -1.079 -3.794 2.572 1.00 0.00 H new ATOM 0 HA THR A 30 -3.212 -5.304 3.897 1.00 0.00 H new ATOM 0 HB THR A 30 -4.120 -3.090 3.435 1.00 0.00 H new ATOM 0 HG1 THR A 30 -5.937 -3.847 2.300 1.00 0.00 H new ATOM 0 HG21 THR A 30 -4.454 -2.297 1.109 1.00 0.00 H new ATOM 0 HG22 THR A 30 -2.733 -2.381 1.555 1.00 0.00 H new ATOM 0 HG23 THR A 30 -3.448 -3.644 0.525 1.00 0.00 H new ATOM 418 N SER A 31 -3.535 -6.570 1.605 1.00 0.00 N ATOM 419 CA SER A 31 -3.426 -7.487 0.498 1.00 0.00 C ATOM 420 C SER A 31 -4.662 -7.293 -0.366 1.00 0.00 C ATOM 421 O SER A 31 -5.017 -8.131 -1.195 1.00 0.00 O ATOM 422 CB SER A 31 -3.294 -8.924 1.009 1.00 0.00 C ATOM 423 OG SER A 31 -4.301 -9.222 1.963 1.00 0.00 O ATOM 0 H SER A 31 -4.394 -6.666 2.146 1.00 0.00 H new ATOM 0 HA SER A 31 -2.533 -7.292 -0.096 1.00 0.00 H new ATOM 0 HB2 SER A 31 -3.365 -9.619 0.172 1.00 0.00 H new ATOM 0 HB3 SER A 31 -2.311 -9.065 1.458 1.00 0.00 H new ATOM 0 HG SER A 31 -4.196 -10.146 2.272 1.00 0.00 H new ATOM 429 N ALA A 32 -5.313 -6.145 -0.127 1.00 0.00 N ATOM 430 CA ALA A 32 -6.528 -5.744 -0.825 1.00 0.00 C ATOM 431 C ALA A 32 -6.299 -5.622 -2.317 1.00 0.00 C ATOM 432 O ALA A 32 -5.243 -5.173 -2.757 1.00 0.00 O ATOM 433 CB ALA A 32 -7.030 -4.411 -0.270 1.00 0.00 C ATOM 0 H ALA A 32 -5.001 -5.465 0.567 1.00 0.00 H new ATOM 0 HA ALA A 32 -7.278 -6.518 -0.661 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -7.938 -4.117 -0.796 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -7.245 -4.517 0.793 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -6.265 -3.647 -0.411 1.00 0.00 H new ATOM 439 N GLY A 33 -7.294 -6.024 -3.093 1.00 0.00 N ATOM 440 CA GLY A 33 -7.181 -5.952 -4.537 1.00 0.00 C ATOM 441 C GLY A 33 -6.227 -6.984 -5.099 1.00 0.00 C ATOM 442 O GLY A 33 -6.096 -7.122 -6.314 1.00 0.00 O ATOM 0 H GLY A 33 -8.178 -6.399 -2.750 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -8.166 -6.093 -4.982 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -6.842 -4.956 -4.822 1.00 0.00 H new ATOM 446 N ARG A 34 -5.552 -7.712 -4.219 1.00 0.00 N ATOM 447 CA ARG A 34 -4.617 -8.724 -4.647 1.00 0.00 C ATOM 448 C ARG A 34 -5.180 -10.118 -4.417 1.00 0.00 C ATOM 449 O ARG A 34 -5.546 -10.812 -5.365 1.00 0.00 O ATOM 450 CB ARG A 34 -3.291 -8.584 -3.903 1.00 0.00 C ATOM 451 CG ARG A 34 -2.574 -7.260 -4.127 1.00 0.00 C ATOM 452 CD ARG A 34 -1.067 -7.435 -4.015 1.00 0.00 C ATOM 453 NE ARG A 34 -0.567 -8.479 -4.916 1.00 0.00 N ATOM 454 CZ ARG A 34 -0.465 -8.355 -6.247 1.00 0.00 C ATOM 455 NH1 ARG A 34 -0.792 -7.217 -6.851 1.00 0.00 N ATOM 456 NH2 ARG A 34 -0.028 -9.377 -6.977 1.00 0.00 N ATOM 0 H ARG A 34 -5.640 -7.615 -3.207 1.00 0.00 H new ATOM 0 HA ARG A 34 -4.446 -8.583 -5.714 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -3.474 -8.707 -2.835 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -2.631 -9.396 -4.209 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -2.827 -6.867 -5.112 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -2.915 -6.528 -3.395 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -0.574 -6.491 -4.246 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -0.807 -7.688 -2.987 1.00 0.00 H new ATOM 0 HE ARG A 34 -0.276 -9.363 -4.500 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -1.125 -6.425 -6.301 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -0.710 -7.136 -7.864 1.00 0.00 H new ATOM 0 HH21 ARG A 34 0.229 -10.254 -6.524 1.00 0.00 H new ATOM 0 HH22 ARG A 34 0.050 -9.284 -7.990 1.00 0.00 H new ATOM 500 N LYS A 38 1.149 -11.546 -1.833 1.00 0.00 N ATOM 501 CA LYS A 38 1.944 -10.376 -1.515 1.00 0.00 C ATOM 502 C LYS A 38 1.094 -9.241 -0.961 1.00 0.00 C ATOM 503 O LYS A 38 0.044 -8.904 -1.512 1.00 0.00 O ATOM 504 CB LYS A 38 2.659 -9.874 -2.763 1.00 0.00 C ATOM 505 CG LYS A 38 3.568 -10.891 -3.440 1.00 0.00 C ATOM 506 CD LYS A 38 2.799 -11.952 -4.210 1.00 0.00 C ATOM 507 CE LYS A 38 3.680 -12.649 -5.233 1.00 0.00 C ATOM 508 NZ LYS A 38 4.310 -11.674 -6.163 1.00 0.00 N ATOM 0 HA LYS A 38 2.663 -10.678 -0.754 1.00 0.00 H new ATOM 0 HB2 LYS A 38 1.911 -9.543 -3.483 1.00 0.00 H new ATOM 0 HB3 LYS A 38 3.253 -9.000 -2.496 1.00 0.00 H new ATOM 0 HG2 LYS A 38 4.242 -10.372 -4.122 1.00 0.00 H new ATOM 0 HG3 LYS A 38 4.188 -11.375 -2.686 1.00 0.00 H new ATOM 0 HD2 LYS A 38 2.397 -12.688 -3.514 1.00 0.00 H new ATOM 0 HD3 LYS A 38 1.949 -11.492 -4.714 1.00 0.00 H new ATOM 0 HE2 LYS A 38 4.456 -13.218 -4.720 1.00 0.00 H new ATOM 0 HE3 LYS A 38 3.084 -13.363 -5.801 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 4.492 -12.134 -7.078 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 3.671 -10.866 -6.303 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 5.208 -11.339 -5.759 1.00 0.00 H new ATOM 522 N MET A 39 1.570 -8.627 0.107 1.00 0.00 N ATOM 523 CA MET A 39 0.879 -7.510 0.705 1.00 0.00 C ATOM 524 C MET A 39 1.547 -6.222 0.250 1.00 0.00 C ATOM 525 O MET A 39 2.741 -6.206 -0.042 1.00 0.00 O ATOM 526 CB MET A 39 0.899 -7.619 2.227 1.00 0.00 C ATOM 527 CG MET A 39 0.353 -8.937 2.754 1.00 0.00 C ATOM 528 SD MET A 39 0.485 -9.066 4.546 1.00 0.00 S ATOM 529 CE MET A 39 -0.490 -7.655 5.068 1.00 0.00 C ATOM 0 H MET A 39 2.437 -8.888 0.577 1.00 0.00 H new ATOM 0 HA MET A 39 -0.164 -7.512 0.387 1.00 0.00 H new ATOM 0 HB2 MET A 39 1.924 -7.494 2.578 1.00 0.00 H new ATOM 0 HB3 MET A 39 0.316 -6.800 2.649 1.00 0.00 H new ATOM 0 HG2 MET A 39 -0.692 -9.038 2.461 1.00 0.00 H new ATOM 0 HG3 MET A 39 0.894 -9.762 2.292 1.00 0.00 H new ATOM 0 HE1 MET A 39 -0.785 -7.782 6.110 1.00 0.00 H new ATOM 0 HE2 MET A 39 0.103 -6.746 4.967 1.00 0.00 H new ATOM 0 HE3 MET A 39 -1.381 -7.578 4.445 1.00 0.00 H new ATOM 539 N TRP A 40 0.779 -5.155 0.174 1.00 0.00 N ATOM 540 CA TRP A 40 1.298 -3.875 -0.269 1.00 0.00 C ATOM 541 C TRP A 40 0.812 -2.738 0.629 1.00 0.00 C ATOM 542 O TRP A 40 0.225 -2.972 1.679 1.00 0.00 O ATOM 543 CB TRP A 40 0.858 -3.609 -1.712 1.00 0.00 C ATOM 544 CG TRP A 40 -0.635 -3.625 -1.878 1.00 0.00 C ATOM 545 CD1 TRP A 40 -1.474 -4.707 -1.862 1.00 0.00 C ATOM 546 CD2 TRP A 40 -1.470 -2.480 -2.035 1.00 0.00 C ATOM 547 NE1 TRP A 40 -2.772 -4.294 -2.024 1.00 0.00 N ATOM 548 CE2 TRP A 40 -2.791 -2.933 -2.129 1.00 0.00 C ATOM 549 CE3 TRP A 40 -1.224 -1.112 -2.110 1.00 0.00 C ATOM 550 CZ2 TRP A 40 -3.858 -2.067 -2.296 1.00 0.00 C ATOM 551 CZ3 TRP A 40 -2.289 -0.251 -2.274 1.00 0.00 C ATOM 552 CH2 TRP A 40 -3.593 -0.733 -2.360 1.00 0.00 C ATOM 0 H TRP A 40 -0.212 -5.148 0.414 1.00 0.00 H new ATOM 0 HA TRP A 40 2.386 -3.915 -0.214 1.00 0.00 H new ATOM 0 HB2 TRP A 40 1.244 -2.641 -2.032 1.00 0.00 H new ATOM 0 HB3 TRP A 40 1.300 -4.361 -2.366 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -1.160 -5.733 -1.740 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -3.589 -4.904 -2.060 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -0.216 -0.731 -2.041 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -4.869 -2.438 -2.373 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -2.109 0.812 -2.337 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -4.409 -0.036 -2.480 1.00 0.00 H new ATOM 563 N CYS A 41 1.068 -1.514 0.189 1.00 0.00 N ATOM 564 CA CYS A 41 0.677 -0.304 0.902 1.00 0.00 C ATOM 565 C CYS A 41 0.566 0.838 -0.099 1.00 0.00 C ATOM 566 O CYS A 41 1.371 0.925 -1.026 1.00 0.00 O ATOM 567 CB CYS A 41 1.722 0.042 1.962 1.00 0.00 C ATOM 568 SG CYS A 41 3.407 0.197 1.284 1.00 0.00 S ATOM 0 H CYS A 41 1.560 -1.330 -0.685 1.00 0.00 H new ATOM 0 HA CYS A 41 -0.282 -0.464 1.396 1.00 0.00 H new ATOM 0 HB2 CYS A 41 1.444 0.979 2.445 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.717 -0.728 2.733 1.00 0.00 H new ATOM 573 N ALA A 42 -0.419 1.707 0.069 1.00 0.00 N ATOM 574 CA ALA A 42 -0.581 2.821 -0.852 1.00 0.00 C ATOM 575 C ALA A 42 0.448 3.889 -0.557 1.00 0.00 C ATOM 576 O ALA A 42 0.813 4.106 0.596 1.00 0.00 O ATOM 577 CB ALA A 42 -1.975 3.416 -0.767 1.00 0.00 C ATOM 0 H ALA A 42 -1.107 1.665 0.821 1.00 0.00 H new ATOM 0 HA ALA A 42 -0.436 2.441 -1.863 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -2.060 4.246 -1.469 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -2.712 2.653 -1.017 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -2.155 3.777 0.245 1.00 0.00 H new ATOM 583 N THR A 43 0.909 4.558 -1.597 1.00 0.00 N ATOM 584 CA THR A 43 1.891 5.605 -1.434 1.00 0.00 C ATOM 585 C THR A 43 1.205 6.969 -1.454 1.00 0.00 C ATOM 586 O THR A 43 1.855 8.012 -1.494 1.00 0.00 O ATOM 587 CB THR A 43 2.966 5.478 -2.515 1.00 0.00 C ATOM 588 OG1 THR A 43 2.418 5.663 -3.806 1.00 0.00 O ATOM 589 CG2 THR A 43 3.637 4.119 -2.499 1.00 0.00 C ATOM 0 H THR A 43 0.618 4.393 -2.561 1.00 0.00 H new ATOM 0 HA THR A 43 2.386 5.506 -0.468 1.00 0.00 H new ATOM 0 HB THR A 43 3.700 6.252 -2.293 1.00 0.00 H new ATOM 0 HG1 THR A 43 3.127 5.578 -4.477 1.00 0.00 H new ATOM 0 HG21 THR A 43 4.392 4.077 -3.284 1.00 0.00 H new ATOM 0 HG22 THR A 43 4.111 3.959 -1.531 1.00 0.00 H new ATOM 0 HG23 THR A 43 2.891 3.343 -2.671 1.00 0.00 H new ATOM 597 N THR A 44 -0.122 6.933 -1.392 1.00 0.00 N ATOM 598 CA THR A 44 -0.939 8.134 -1.366 1.00 0.00 C ATOM 599 C THR A 44 -1.903 8.056 -0.183 1.00 0.00 C ATOM 600 O THR A 44 -2.252 6.956 0.256 1.00 0.00 O ATOM 601 CB THR A 44 -1.718 8.287 -2.681 1.00 0.00 C ATOM 602 OG1 THR A 44 -2.431 7.096 -2.996 1.00 0.00 O ATOM 603 CG2 THR A 44 -0.838 8.613 -3.869 1.00 0.00 C ATOM 0 H THR A 44 -0.659 6.067 -1.358 1.00 0.00 H new ATOM 0 HA THR A 44 -0.294 9.006 -1.254 1.00 0.00 H new ATOM 0 HB THR A 44 -2.398 9.121 -2.508 1.00 0.00 H new ATOM 0 HG1 THR A 44 -3.393 7.283 -3.003 1.00 0.00 H new ATOM 0 HG21 THR A 44 -1.454 8.707 -4.763 1.00 0.00 H new ATOM 0 HG22 THR A 44 -0.316 9.552 -3.688 1.00 0.00 H new ATOM 0 HG23 THR A 44 -0.110 7.815 -4.012 1.00 0.00 H new ATOM 611 N ALA A 45 -2.329 9.210 0.333 1.00 0.00 N ATOM 612 CA ALA A 45 -3.258 9.251 1.469 1.00 0.00 C ATOM 613 C ALA A 45 -4.547 8.511 1.130 1.00 0.00 C ATOM 614 O ALA A 45 -5.101 7.786 1.958 1.00 0.00 O ATOM 615 CB ALA A 45 -3.554 10.687 1.866 1.00 0.00 C ATOM 0 H ALA A 45 -2.048 10.127 -0.014 1.00 0.00 H new ATOM 0 HA ALA A 45 -2.788 8.753 2.317 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -4.244 10.696 2.710 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -2.627 11.184 2.150 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -4.004 11.212 1.023 1.00 0.00 H new ATOM 621 N ASN A 46 -4.996 8.665 -0.108 1.00 0.00 N ATOM 622 CA ASN A 46 -6.185 7.978 -0.583 1.00 0.00 C ATOM 623 C ASN A 46 -5.799 7.187 -1.816 1.00 0.00 C ATOM 624 O ASN A 46 -5.446 7.757 -2.849 1.00 0.00 O ATOM 625 CB ASN A 46 -7.321 8.953 -0.904 1.00 0.00 C ATOM 626 CG ASN A 46 -8.653 8.246 -1.026 1.00 0.00 C ATOM 627 OD1 ASN A 46 -8.850 7.401 -1.900 1.00 0.00 O ATOM 628 ND2 ASN A 46 -9.573 8.576 -0.134 1.00 0.00 N ATOM 0 H ASN A 46 -4.551 9.263 -0.804 1.00 0.00 H new ATOM 0 HA ASN A 46 -6.557 7.318 0.200 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -7.382 9.710 -0.122 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -7.100 9.474 -1.835 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -10.488 8.125 -0.154 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -9.368 9.282 0.573 1.00 0.00 H new ATOM 635 N TYR A 47 -5.808 5.873 -1.692 1.00 0.00 N ATOM 636 CA TYR A 47 -5.405 5.019 -2.797 1.00 0.00 C ATOM 637 C TYR A 47 -6.408 5.031 -3.937 1.00 0.00 C ATOM 638 O TYR A 47 -6.017 5.030 -5.088 1.00 0.00 O ATOM 639 CB TYR A 47 -5.176 3.585 -2.339 1.00 0.00 C ATOM 640 CG TYR A 47 -4.627 2.719 -3.437 1.00 0.00 C ATOM 641 CD1 TYR A 47 -3.362 2.935 -3.956 1.00 0.00 C ATOM 642 CD2 TYR A 47 -5.383 1.694 -3.969 1.00 0.00 C ATOM 643 CE1 TYR A 47 -2.871 2.150 -4.975 1.00 0.00 C ATOM 644 CE2 TYR A 47 -4.898 0.904 -4.984 1.00 0.00 C ATOM 645 CZ TYR A 47 -3.645 1.132 -5.483 1.00 0.00 C ATOM 646 OH TYR A 47 -3.172 0.341 -6.500 1.00 0.00 O ATOM 0 H TYR A 47 -6.087 5.376 -0.846 1.00 0.00 H new ATOM 0 HA TYR A 47 -4.466 5.432 -3.167 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -4.485 3.581 -1.496 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -6.117 3.165 -1.983 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -2.751 3.731 -3.556 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -6.374 1.509 -3.581 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -1.884 2.332 -5.373 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -5.504 0.106 -5.386 1.00 0.00 H new ATOM 0 HH TYR A 47 -2.214 0.179 -6.370 1.00 0.00 H new ATOM 656 N ASP A 48 -7.693 5.017 -3.632 1.00 0.00 N ATOM 657 CA ASP A 48 -8.711 5.008 -4.675 1.00 0.00 C ATOM 658 C ASP A 48 -8.623 6.249 -5.564 1.00 0.00 C ATOM 659 O ASP A 48 -8.955 6.207 -6.750 1.00 0.00 O ATOM 660 CB ASP A 48 -10.101 4.889 -4.058 1.00 0.00 C ATOM 661 CG ASP A 48 -10.405 3.477 -3.604 1.00 0.00 C ATOM 662 OD1 ASP A 48 -9.801 3.029 -2.607 1.00 0.00 O ATOM 663 OD2 ASP A 48 -11.231 2.807 -4.255 1.00 0.00 O ATOM 0 H ASP A 48 -8.058 5.012 -2.679 1.00 0.00 H new ATOM 0 HA ASP A 48 -8.529 4.139 -5.308 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -10.179 5.567 -3.208 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -10.848 5.204 -4.786 1.00 0.00 H new ATOM 668 N ASP A 49 -8.177 7.348 -4.975 1.00 0.00 N ATOM 669 CA ASP A 49 -8.035 8.622 -5.687 1.00 0.00 C ATOM 670 C ASP A 49 -6.903 8.602 -6.715 1.00 0.00 C ATOM 671 O ASP A 49 -7.131 8.837 -7.903 1.00 0.00 O ATOM 672 CB ASP A 49 -7.781 9.766 -4.697 1.00 0.00 C ATOM 673 CG ASP A 49 -9.049 10.424 -4.206 1.00 0.00 C ATOM 674 OD1 ASP A 49 -9.984 9.707 -3.797 1.00 0.00 O ATOM 675 OD2 ASP A 49 -9.106 11.671 -4.214 1.00 0.00 O ATOM 0 H ASP A 49 -7.902 7.389 -3.993 1.00 0.00 H new ATOM 0 HA ASP A 49 -8.973 8.780 -6.219 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -7.225 9.381 -3.842 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -7.151 10.517 -5.174 1.00 0.00 H new ATOM 680 N ASP A 50 -5.676 8.382 -6.244 1.00 0.00 N ATOM 681 CA ASP A 50 -4.497 8.402 -7.119 1.00 0.00 C ATOM 682 C ASP A 50 -4.069 7.021 -7.615 1.00 0.00 C ATOM 683 O ASP A 50 -3.421 6.914 -8.654 1.00 0.00 O ATOM 684 CB ASP A 50 -3.325 9.051 -6.388 1.00 0.00 C ATOM 685 CG ASP A 50 -3.550 10.519 -6.127 1.00 0.00 C ATOM 686 OD1 ASP A 50 -3.873 11.248 -7.084 1.00 0.00 O ATOM 687 OD2 ASP A 50 -3.387 10.947 -4.970 1.00 0.00 O ATOM 0 H ASP A 50 -5.469 8.188 -5.264 1.00 0.00 H new ATOM 0 HA ASP A 50 -4.784 8.978 -7.998 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -3.162 8.537 -5.440 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -2.418 8.925 -6.979 1.00 0.00 H new ATOM 692 N ARG A 51 -4.434 5.982 -6.877 1.00 0.00 N ATOM 693 CA ARG A 51 -4.106 4.602 -7.217 1.00 0.00 C ATOM 694 C ARG A 51 -2.618 4.362 -7.450 1.00 0.00 C ATOM 695 O ARG A 51 -2.214 3.744 -8.438 1.00 0.00 O ATOM 696 CB ARG A 51 -4.952 4.139 -8.386 1.00 0.00 C ATOM 697 CG ARG A 51 -6.419 4.258 -8.050 1.00 0.00 C ATOM 698 CD ARG A 51 -7.157 2.965 -8.261 1.00 0.00 C ATOM 699 NE ARG A 51 -7.099 2.514 -9.650 1.00 0.00 N ATOM 700 CZ ARG A 51 -7.754 1.451 -10.113 1.00 0.00 C ATOM 701 NH1 ARG A 51 -8.544 0.747 -9.311 1.00 0.00 N ATOM 702 NH2 ARG A 51 -7.606 1.088 -11.381 1.00 0.00 N ATOM 0 H ARG A 51 -4.972 6.073 -6.015 1.00 0.00 H new ATOM 0 HA ARG A 51 -4.349 3.993 -6.346 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -4.724 4.737 -9.268 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -4.711 3.105 -8.631 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -6.528 4.571 -7.012 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -6.869 5.036 -8.666 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -6.733 2.197 -7.614 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -8.199 3.091 -7.965 1.00 0.00 H new ATOM 0 HE ARG A 51 -6.523 3.045 -10.303 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -8.652 1.019 -8.334 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -9.043 -0.066 -9.672 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -6.993 1.622 -11.996 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -8.106 0.275 -11.740 1.00 0.00 H new ATOM 716 N LYS A 52 -1.816 4.783 -6.484 1.00 0.00 N ATOM 717 CA LYS A 52 -0.385 4.549 -6.523 1.00 0.00 C ATOM 718 C LYS A 52 -0.029 3.693 -5.333 1.00 0.00 C ATOM 719 O LYS A 52 -0.313 4.048 -4.188 1.00 0.00 O ATOM 720 CB LYS A 52 0.424 5.846 -6.539 1.00 0.00 C ATOM 721 CG LYS A 52 0.429 6.526 -7.897 1.00 0.00 C ATOM 722 CD LYS A 52 1.568 7.527 -8.019 1.00 0.00 C ATOM 723 CE LYS A 52 1.395 8.709 -7.075 1.00 0.00 C ATOM 724 NZ LYS A 52 0.223 9.554 -7.434 1.00 0.00 N ATOM 0 H LYS A 52 -2.137 5.291 -5.660 1.00 0.00 H new ATOM 0 HA LYS A 52 -0.130 4.039 -7.452 1.00 0.00 H new ATOM 0 HB2 LYS A 52 0.015 6.532 -5.797 1.00 0.00 H new ATOM 0 HB3 LYS A 52 1.451 5.631 -6.243 1.00 0.00 H new ATOM 0 HG2 LYS A 52 0.520 5.774 -8.681 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -0.522 7.036 -8.053 1.00 0.00 H new ATOM 0 HD2 LYS A 52 2.513 7.028 -7.805 1.00 0.00 H new ATOM 0 HD3 LYS A 52 1.624 7.889 -9.046 1.00 0.00 H new ATOM 0 HE2 LYS A 52 1.277 8.342 -6.055 1.00 0.00 H new ATOM 0 HE3 LYS A 52 2.298 9.319 -7.091 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 0.547 10.512 -7.675 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -0.267 9.138 -8.251 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -0.430 9.602 -6.626 1.00 0.00 H new ATOM 738 N TRP A 53 0.504 2.523 -5.612 1.00 0.00 N ATOM 739 CA TRP A 53 0.798 1.571 -4.566 1.00 0.00 C ATOM 740 C TRP A 53 2.210 1.020 -4.629 1.00 0.00 C ATOM 741 O TRP A 53 2.966 1.270 -5.570 1.00 0.00 O ATOM 742 CB TRP A 53 -0.199 0.432 -4.673 1.00 0.00 C ATOM 743 CG TRP A 53 -0.086 -0.345 -5.931 1.00 0.00 C ATOM 744 CD1 TRP A 53 -0.373 0.046 -7.205 1.00 0.00 C ATOM 745 CD2 TRP A 53 0.365 -1.669 -6.007 1.00 0.00 C ATOM 746 NE1 TRP A 53 -0.126 -0.991 -8.072 1.00 0.00 N ATOM 747 CE2 TRP A 53 0.334 -2.063 -7.347 1.00 0.00 C ATOM 748 CE3 TRP A 53 0.786 -2.547 -5.038 1.00 0.00 C ATOM 749 CZ2 TRP A 53 0.728 -3.335 -7.749 1.00 0.00 C ATOM 750 CZ3 TRP A 53 1.180 -3.811 -5.419 1.00 0.00 C ATOM 751 CH2 TRP A 53 1.146 -4.197 -6.771 1.00 0.00 C ATOM 0 H TRP A 53 0.742 2.210 -6.553 1.00 0.00 H new ATOM 0 HA TRP A 53 0.718 2.090 -3.611 1.00 0.00 H new ATOM 0 HB2 TRP A 53 -0.060 -0.241 -3.827 1.00 0.00 H new ATOM 0 HB3 TRP A 53 -1.208 0.836 -4.596 1.00 0.00 H new ATOM 0 HD1 TRP A 53 -0.739 1.022 -7.489 1.00 0.00 H new ATOM 0 HE1 TRP A 53 -0.261 -0.968 -9.083 1.00 0.00 H new ATOM 0 HE3 TRP A 53 0.808 -2.253 -3.999 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 0.705 -3.630 -8.788 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 1.519 -4.513 -4.671 1.00 0.00 H new ATOM 0 HH2 TRP A 53 1.456 -5.195 -7.044 1.00 0.00 H new ATOM 762 N GLY A 54 2.527 0.242 -3.611 1.00 0.00 N ATOM 763 CA GLY A 54 3.815 -0.402 -3.499 1.00 0.00 C ATOM 764 C GLY A 54 3.742 -1.535 -2.502 1.00 0.00 C ATOM 765 O GLY A 54 3.067 -1.407 -1.494 1.00 0.00 O ATOM 0 H GLY A 54 1.893 0.040 -2.837 1.00 0.00 H new ATOM 0 HA2 GLY A 54 4.126 -0.782 -4.472 1.00 0.00 H new ATOM 0 HA3 GLY A 54 4.567 0.322 -3.185 1.00 0.00 H new ATOM 769 N PHE A 55 4.413 -2.644 -2.774 1.00 0.00 N ATOM 770 CA PHE A 55 4.390 -3.785 -1.873 1.00 0.00 C ATOM 771 C PHE A 55 4.937 -3.427 -0.499 1.00 0.00 C ATOM 772 O PHE A 55 5.716 -2.482 -0.354 1.00 0.00 O ATOM 773 CB PHE A 55 5.214 -4.938 -2.443 1.00 0.00 C ATOM 774 CG PHE A 55 4.512 -5.761 -3.483 1.00 0.00 C ATOM 775 CD1 PHE A 55 3.133 -5.846 -3.498 1.00 0.00 C ATOM 776 CD2 PHE A 55 5.233 -6.477 -4.426 1.00 0.00 C ATOM 777 CE1 PHE A 55 2.480 -6.626 -4.430 1.00 0.00 C ATOM 778 CE2 PHE A 55 4.583 -7.253 -5.366 1.00 0.00 C ATOM 779 CZ PHE A 55 3.207 -7.328 -5.368 1.00 0.00 C ATOM 0 H PHE A 55 4.980 -2.778 -3.611 1.00 0.00 H new ATOM 0 HA PHE A 55 3.348 -4.087 -1.771 1.00 0.00 H new ATOM 0 HB2 PHE A 55 6.128 -4.533 -2.877 1.00 0.00 H new ATOM 0 HB3 PHE A 55 5.513 -5.592 -1.624 1.00 0.00 H new ATOM 0 HD1 PHE A 55 2.558 -5.294 -2.770 1.00 0.00 H new ATOM 0 HD2 PHE A 55 6.312 -6.428 -4.426 1.00 0.00 H new ATOM 0 HE1 PHE A 55 1.402 -6.687 -4.425 1.00 0.00 H new ATOM 0 HE2 PHE A 55 5.154 -7.802 -6.100 1.00 0.00 H new ATOM 0 HZ PHE A 55 2.699 -7.935 -6.103 1.00 0.00 H new ATOM 789 N CYS A 56 4.547 -4.220 0.494 1.00 0.00 N ATOM 790 CA CYS A 56 5.015 -4.039 1.862 1.00 0.00 C ATOM 791 C CYS A 56 6.519 -4.298 1.868 1.00 0.00 C ATOM 792 O CYS A 56 7.001 -5.065 1.037 1.00 0.00 O ATOM 793 CB CYS A 56 4.288 -5.022 2.793 1.00 0.00 C ATOM 794 SG CYS A 56 4.098 -4.458 4.520 1.00 0.00 S ATOM 0 H CYS A 56 3.902 -5.001 0.374 1.00 0.00 H new ATOM 0 HA CYS A 56 4.808 -3.030 2.218 1.00 0.00 H new ATOM 0 HB2 CYS A 56 3.299 -5.223 2.382 1.00 0.00 H new ATOM 0 HB3 CYS A 56 4.831 -5.967 2.794 1.00 0.00 H new