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= 0.645 X(o=1.4,f=1.2) USER MOD Set 1.2: A 26 TYR OH : rot 180:sc= 0.726 USER MOD Single : A 5 THR OG1 : rot -110:sc= 1.24 USER MOD Single : A 9 ASN :FLIP amide:sc= -0.33 F(o=-3.7!,f=-0.33) USER MOD Single : A 20 THR OG1 : rot 180:sc= -0.295 USER MOD Single : A 25 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00188) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 170:sc= -0.0454 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 MET CE :methyl -123:sc= -1.65 (180deg=-2.68!) USER MOD Single : A 43 THR OG1 : rot 180:sc= -0.277 USER MOD Single : A 44 THR OG1 : rot 108:sc= 0.568 USER MOD Single : A 46 ASN : amide:sc= -0.0422 K(o=-0.042,f=-3.8!) USER MOD Single : A 47 TYR OH : rot -167:sc= 1.52 USER MOD Single : A 52 LYS NZ :NH3+ 144:sc= 0.793 (180deg=-0.455) USER MOD ----------------------------------------------------------------- ATOM 64 N THR A 5 9.640 1.334 -1.440 1.00 0.00 N ATOM 65 CA THR A 5 8.741 0.213 -1.639 1.00 0.00 C ATOM 66 C THR A 5 9.294 -0.803 -2.632 1.00 0.00 C ATOM 67 O THR A 5 10.299 -0.574 -3.303 1.00 0.00 O ATOM 68 CB THR A 5 7.375 0.703 -2.124 1.00 0.00 C ATOM 69 OG1 THR A 5 7.518 1.695 -3.132 1.00 0.00 O ATOM 70 CG2 THR A 5 6.501 1.270 -1.024 1.00 0.00 C ATOM 0 HA THR A 5 8.637 -0.282 -0.674 1.00 0.00 H new ATOM 0 HB THR A 5 6.883 -0.186 -2.519 1.00 0.00 H new ATOM 0 HG1 THR A 5 7.237 2.564 -2.778 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.550 1.596 -1.446 1.00 0.00 H new ATOM 0 HG22 THR A 5 6.320 0.503 -0.271 1.00 0.00 H new ATOM 0 HG23 THR A 5 7.003 2.120 -0.562 1.00 0.00 H new ATOM 78 N VAL A 6 8.583 -1.907 -2.729 1.00 0.00 N ATOM 79 CA VAL A 6 8.883 -2.991 -3.627 1.00 0.00 C ATOM 80 C VAL A 6 7.596 -3.241 -4.372 1.00 0.00 C ATOM 81 O VAL A 6 6.583 -2.727 -3.946 1.00 0.00 O ATOM 82 CB VAL A 6 9.368 -4.241 -2.828 1.00 0.00 C ATOM 83 CG1 VAL A 6 8.975 -4.156 -1.358 1.00 0.00 C ATOM 84 CG2 VAL A 6 8.852 -5.549 -3.394 1.00 0.00 C ATOM 0 H VAL A 6 7.752 -2.075 -2.162 1.00 0.00 H new ATOM 0 HA VAL A 6 9.693 -2.761 -4.319 1.00 0.00 H new ATOM 0 HB VAL A 6 10.454 -4.233 -2.923 1.00 0.00 H new ATOM 0 HG11 VAL A 6 9.330 -5.044 -0.835 1.00 0.00 H new ATOM 0 HG12 VAL A 6 9.424 -3.268 -0.912 1.00 0.00 H new ATOM 0 HG13 VAL A 6 7.890 -4.095 -1.274 1.00 0.00 H new ATOM 0 HG21 VAL A 6 9.226 -6.378 -2.793 1.00 0.00 H new ATOM 0 HG22 VAL A 6 7.762 -5.549 -3.375 1.00 0.00 H new ATOM 0 HG23 VAL A 6 9.197 -5.662 -4.422 1.00 0.00 H new ATOM 94 N GLY A 7 7.592 -3.963 -5.471 1.00 0.00 N ATOM 95 CA GLY A 7 6.326 -4.163 -6.158 1.00 0.00 C ATOM 96 C GLY A 7 5.731 -2.847 -6.622 1.00 0.00 C ATOM 97 O GLY A 7 6.462 -1.887 -6.870 1.00 0.00 O ATOM 0 H GLY A 7 8.407 -4.405 -5.896 1.00 0.00 H new ATOM 0 HA2 GLY A 7 6.476 -4.818 -7.016 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.625 -4.666 -5.492 1.00 0.00 H new ATOM 101 N GLY A 8 4.403 -2.795 -6.681 1.00 0.00 N ATOM 102 CA GLY A 8 3.699 -1.577 -7.062 1.00 0.00 C ATOM 103 C GLY A 8 4.213 -0.936 -8.333 1.00 0.00 C ATOM 104 O GLY A 8 4.639 -1.620 -9.261 1.00 0.00 O ATOM 0 H GLY A 8 3.793 -3.585 -6.469 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.641 -1.806 -7.186 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.776 -0.856 -6.248 1.00 0.00 H new ATOM 108 N ASN A 9 4.180 0.389 -8.364 1.00 0.00 N ATOM 109 CA ASN A 9 4.657 1.149 -9.515 1.00 0.00 C ATOM 110 C ASN A 9 5.324 2.418 -9.014 1.00 0.00 C ATOM 111 O ASN A 9 5.320 3.451 -9.684 1.00 0.00 O ATOM 112 CB ASN A 9 3.524 1.526 -10.500 1.00 0.00 C ATOM 113 CG ASN A 9 2.190 1.901 -9.866 1.00 0.00 C ATOM 114 OD1 ASN A 9 2.198 2.190 -8.586 1.00 0.00 O flip ATOM 115 ND2 ASN A 9 1.166 1.965 -10.545 1.00 0.00 N flip ATOM 0 H ASN A 9 3.826 0.965 -7.600 1.00 0.00 H new ATOM 0 HA ASN A 9 5.358 0.517 -10.061 1.00 0.00 H new ATOM 0 HB2 ASN A 9 3.863 2.363 -11.110 1.00 0.00 H new ATOM 0 HB3 ASN A 9 3.360 0.686 -11.175 1.00 0.00 H new ATOM 0 HD21 ASN A 9 1.197 1.733 -11.538 1.00 0.00 H new ATOM 0 HD22 ASN A 9 0.286 2.250 -10.115 1.00 0.00 H new ATOM 147 N ALA A 13 8.951 5.719 -3.925 1.00 0.00 N ATOM 148 CA ALA A 13 7.937 6.282 -3.039 1.00 0.00 C ATOM 149 C ALA A 13 7.654 5.359 -1.863 1.00 0.00 C ATOM 150 O ALA A 13 7.570 4.142 -2.022 1.00 0.00 O ATOM 151 CB ALA A 13 6.652 6.570 -3.795 1.00 0.00 C ATOM 0 HA ALA A 13 8.332 7.221 -2.651 1.00 0.00 H new ATOM 0 HB1 ALA A 13 5.914 6.989 -3.111 1.00 0.00 H new ATOM 0 HB2 ALA A 13 6.852 7.284 -4.594 1.00 0.00 H new ATOM 0 HB3 ALA A 13 6.266 5.645 -4.223 1.00 0.00 H new ATOM 157 N PRO A 14 7.502 5.936 -0.663 1.00 0.00 N ATOM 158 CA PRO A 14 7.222 5.187 0.560 1.00 0.00 C ATOM 159 C PRO A 14 5.717 5.029 0.806 1.00 0.00 C ATOM 160 O PRO A 14 4.906 5.673 0.148 1.00 0.00 O ATOM 161 CB PRO A 14 7.847 6.079 1.628 1.00 0.00 C ATOM 162 CG PRO A 14 7.696 7.476 1.106 1.00 0.00 C ATOM 163 CD PRO A 14 7.590 7.380 -0.403 1.00 0.00 C ATOM 0 HA PRO A 14 7.611 4.169 0.536 1.00 0.00 H new ATOM 0 HB2 PRO A 14 7.342 5.959 2.587 1.00 0.00 H new ATOM 0 HB3 PRO A 14 8.896 5.828 1.787 1.00 0.00 H new ATOM 0 HG2 PRO A 14 6.808 7.950 1.525 1.00 0.00 H new ATOM 0 HG3 PRO A 14 8.550 8.089 1.394 1.00 0.00 H new ATOM 0 HD2 PRO A 14 6.711 7.907 -0.776 1.00 0.00 H new ATOM 0 HD3 PRO A 14 8.458 7.821 -0.893 1.00 0.00 H new ATOM 171 N CYS A 15 5.342 4.186 1.766 1.00 0.00 N ATOM 172 CA CYS A 15 3.926 3.989 2.083 1.00 0.00 C ATOM 173 C CYS A 15 3.412 5.130 2.954 1.00 0.00 C ATOM 174 O CYS A 15 4.124 5.612 3.836 1.00 0.00 O ATOM 175 CB CYS A 15 3.702 2.670 2.822 1.00 0.00 C ATOM 176 SG CYS A 15 4.839 1.325 2.360 1.00 0.00 S ATOM 0 H CYS A 15 5.987 3.635 2.332 1.00 0.00 H new ATOM 0 HA CYS A 15 3.382 3.967 1.139 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.794 2.851 3.893 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.679 2.339 2.641 1.00 0.00 H new ATOM 181 N VAL A 16 2.176 5.552 2.718 1.00 0.00 N ATOM 182 CA VAL A 16 1.580 6.627 3.494 1.00 0.00 C ATOM 183 C VAL A 16 0.372 6.134 4.290 1.00 0.00 C ATOM 184 O VAL A 16 -0.765 6.223 3.827 1.00 0.00 O ATOM 185 CB VAL A 16 1.135 7.810 2.593 1.00 0.00 C ATOM 186 CG1 VAL A 16 0.562 8.951 3.419 1.00 0.00 C ATOM 187 CG2 VAL A 16 2.284 8.319 1.745 1.00 0.00 C ATOM 0 H VAL A 16 1.569 5.165 1.995 1.00 0.00 H new ATOM 0 HA VAL A 16 2.352 6.974 4.181 1.00 0.00 H new ATOM 0 HB VAL A 16 0.354 7.431 1.933 1.00 0.00 H new ATOM 0 HG11 VAL A 16 0.260 9.763 2.758 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -0.304 8.597 3.977 1.00 0.00 H new ATOM 0 HG13 VAL A 16 1.319 9.312 4.115 1.00 0.00 H new ATOM 0 HG21 VAL A 16 1.940 9.147 1.125 1.00 0.00 H new ATOM 0 HG22 VAL A 16 3.091 8.661 2.393 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.649 7.515 1.106 1.00 0.00 H new ATOM 197 N PHE A 17 0.613 5.638 5.497 1.00 0.00 N ATOM 198 CA PHE A 17 -0.477 5.191 6.337 1.00 0.00 C ATOM 199 C PHE A 17 -0.988 6.318 7.213 1.00 0.00 C ATOM 200 O PHE A 17 -0.228 7.184 7.657 1.00 0.00 O ATOM 201 CB PHE A 17 -0.115 4.001 7.220 1.00 0.00 C ATOM 202 CG PHE A 17 0.753 2.951 6.602 1.00 0.00 C ATOM 203 CD1 PHE A 17 0.314 2.244 5.507 1.00 0.00 C ATOM 204 CD2 PHE A 17 1.971 2.633 7.153 1.00 0.00 C ATOM 205 CE1 PHE A 17 1.078 1.231 4.960 1.00 0.00 C ATOM 206 CE2 PHE A 17 2.752 1.624 6.614 1.00 0.00 C ATOM 207 CZ PHE A 17 2.306 0.916 5.511 1.00 0.00 C ATOM 0 H PHE A 17 1.542 5.538 5.907 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.258 4.866 5.649 1.00 0.00 H new ATOM 0 HB2 PHE A 17 0.387 4.378 8.111 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -1.040 3.528 7.551 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -0.643 2.484 5.068 1.00 0.00 H new ATOM 0 HD2 PHE A 17 2.324 3.177 8.017 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.716 0.685 4.102 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.710 1.389 7.055 1.00 0.00 H new ATOM 0 HZ PHE A 17 2.910 0.128 5.086 1.00 0.00 H new ATOM 217 N PRO A 18 -2.297 6.307 7.471 1.00 0.00 N ATOM 218 CA PRO A 18 -3.189 5.281 6.943 1.00 0.00 C ATOM 219 C PRO A 18 -3.651 5.594 5.527 1.00 0.00 C ATOM 220 O PRO A 18 -4.116 6.702 5.262 1.00 0.00 O ATOM 221 CB PRO A 18 -4.386 5.310 7.907 1.00 0.00 C ATOM 222 CG PRO A 18 -4.150 6.459 8.853 1.00 0.00 C ATOM 223 CD PRO A 18 -3.021 7.282 8.288 1.00 0.00 C ATOM 0 HA PRO A 18 -2.697 4.310 6.882 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -5.320 5.443 7.361 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -4.467 4.370 8.452 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -5.051 7.063 8.956 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -3.897 6.092 9.848 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -3.387 8.118 7.693 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -2.392 7.701 9.073 1.00 0.00 H new ATOM 231 N PHE A 19 -3.577 4.616 4.620 1.00 0.00 N ATOM 232 CA PHE A 19 -4.066 4.866 3.269 1.00 0.00 C ATOM 233 C PHE A 19 -5.517 4.475 3.273 1.00 0.00 C ATOM 234 O PHE A 19 -6.090 4.259 4.342 1.00 0.00 O ATOM 235 CB PHE A 19 -3.355 4.104 2.137 1.00 0.00 C ATOM 236 CG PHE A 19 -2.979 2.670 2.397 1.00 0.00 C ATOM 237 CD1 PHE A 19 -2.043 2.323 3.342 1.00 0.00 C ATOM 238 CD2 PHE A 19 -3.563 1.659 1.643 1.00 0.00 C ATOM 239 CE1 PHE A 19 -1.697 0.995 3.538 1.00 0.00 C ATOM 240 CE2 PHE A 19 -3.222 0.336 1.836 1.00 0.00 C ATOM 241 CZ PHE A 19 -2.284 0.005 2.784 1.00 0.00 C ATOM 0 H PHE A 19 -3.200 3.683 4.788 1.00 0.00 H new ATOM 0 HA PHE A 19 -3.875 5.917 3.050 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -3.999 4.129 1.258 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -2.446 4.650 1.883 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -1.573 3.092 3.937 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -4.297 1.913 0.893 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -0.963 0.736 4.287 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.691 -0.436 1.244 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.009 -1.028 2.937 1.00 0.00 H new ATOM 251 N THR A 20 -6.143 4.378 2.123 1.00 0.00 N ATOM 252 CA THR A 20 -7.540 4.017 2.147 1.00 0.00 C ATOM 253 C THR A 20 -8.058 3.268 0.925 1.00 0.00 C ATOM 254 O THR A 20 -8.081 3.773 -0.196 1.00 0.00 O ATOM 255 CB THR A 20 -8.403 5.275 2.360 1.00 0.00 C ATOM 256 OG1 THR A 20 -8.041 5.955 3.551 1.00 0.00 O ATOM 257 CG2 THR A 20 -9.890 4.992 2.443 1.00 0.00 C ATOM 0 H THR A 20 -5.733 4.535 1.202 1.00 0.00 H new ATOM 0 HA THR A 20 -7.623 3.315 2.977 1.00 0.00 H new ATOM 0 HB THR A 20 -8.210 5.886 1.478 1.00 0.00 H new ATOM 0 HG1 THR A 20 -8.605 6.749 3.658 1.00 0.00 H new ATOM 0 HG21 THR A 20 -10.430 5.927 2.593 1.00 0.00 H new ATOM 0 HG22 THR A 20 -10.224 4.525 1.516 1.00 0.00 H new ATOM 0 HG23 THR A 20 -10.087 4.321 3.279 1.00 0.00 H new ATOM 265 N PHE A 21 -8.614 2.118 1.255 1.00 0.00 N ATOM 266 CA PHE A 21 -9.346 1.243 0.388 1.00 0.00 C ATOM 267 C PHE A 21 -10.839 1.325 0.365 1.00 0.00 C ATOM 268 O PHE A 21 -11.454 2.257 0.882 1.00 0.00 O ATOM 269 CB PHE A 21 -8.854 -0.189 0.263 1.00 0.00 C ATOM 270 CG PHE A 21 -7.940 -0.564 -0.842 1.00 0.00 C ATOM 271 CD1 PHE A 21 -7.712 0.286 -1.898 1.00 0.00 C ATOM 272 CD2 PHE A 21 -7.556 -1.878 -0.955 1.00 0.00 C ATOM 273 CE1 PHE A 21 -7.061 -0.170 -3.027 1.00 0.00 C ATOM 274 CE2 PHE A 21 -6.940 -2.351 -2.081 1.00 0.00 C ATOM 275 CZ PHE A 21 -6.681 -1.495 -3.124 1.00 0.00 C ATOM 0 H PHE A 21 -8.556 1.754 2.206 1.00 0.00 H new ATOM 0 HA PHE A 21 -9.049 1.746 -0.533 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -8.354 -0.443 1.198 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -9.733 -0.829 0.188 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -8.043 1.313 -1.844 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -7.745 -2.554 -0.135 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -6.848 0.511 -3.837 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -6.659 -3.391 -2.150 1.00 0.00 H new ATOM 0 HZ PHE A 21 -6.184 -1.855 -4.013 1.00 0.00 H new ATOM 285 N LEU A 22 -11.334 0.347 -0.397 1.00 0.00 N ATOM 286 CA LEU A 22 -12.697 0.107 -0.810 1.00 0.00 C ATOM 287 C LEU A 22 -13.660 -0.013 0.365 1.00 0.00 C ATOM 288 O LEU A 22 -14.535 -0.881 0.410 1.00 0.00 O ATOM 289 CB LEU A 22 -12.687 -1.169 -1.679 1.00 0.00 C ATOM 290 CG LEU A 22 -11.387 -1.470 -2.477 1.00 0.00 C ATOM 291 CD1 LEU A 22 -10.722 -0.230 -3.064 1.00 0.00 C ATOM 292 CD2 LEU A 22 -10.474 -2.292 -1.606 1.00 0.00 C ATOM 0 H LEU A 22 -10.712 -0.368 -0.775 1.00 0.00 H new ATOM 0 HA LEU A 22 -13.064 0.960 -1.380 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -12.892 -2.021 -1.031 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -13.512 -1.102 -2.388 1.00 0.00 H new ATOM 0 HG LEU A 22 -11.646 -2.049 -3.364 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -9.822 -0.522 -3.606 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -11.413 0.264 -3.747 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -10.455 0.455 -2.259 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -9.555 -2.514 -2.149 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -10.235 -1.734 -0.701 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -10.970 -3.224 -1.337 1.00 0.00 H new ATOM 304 N GLY A 23 -13.475 0.882 1.300 1.00 0.00 N ATOM 305 CA GLY A 23 -14.291 0.944 2.481 1.00 0.00 C ATOM 306 C GLY A 23 -13.492 0.832 3.757 1.00 0.00 C ATOM 307 O GLY A 23 -14.067 0.853 4.839 1.00 0.00 O ATOM 0 H GLY A 23 -12.746 1.595 1.261 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -14.843 1.884 2.486 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -15.028 0.142 2.449 1.00 0.00 H new ATOM 311 N ASN A 24 -12.168 0.683 3.661 1.00 0.00 N ATOM 312 CA ASN A 24 -11.373 0.536 4.853 1.00 0.00 C ATOM 313 C ASN A 24 -10.093 1.335 4.789 1.00 0.00 C ATOM 314 O ASN A 24 -9.369 1.277 3.799 1.00 0.00 O ATOM 315 CB ASN A 24 -11.007 -0.927 5.047 1.00 0.00 C ATOM 316 CG ASN A 24 -12.081 -1.892 4.600 1.00 0.00 C ATOM 317 OD1 ASN A 24 -13.132 -2.011 5.230 1.00 0.00 O ATOM 318 ND2 ASN A 24 -11.831 -2.580 3.498 1.00 0.00 N ATOM 0 H ASN A 24 -11.646 0.663 2.785 1.00 0.00 H new ATOM 0 HA ASN A 24 -11.973 0.907 5.684 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -10.091 -1.138 4.496 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -10.792 -1.101 6.101 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -12.522 -3.239 3.140 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -10.947 -2.451 3.006 1.00 0.00 H new ATOM 325 N LYS A 25 -9.791 2.032 5.872 1.00 0.00 N ATOM 326 CA LYS A 25 -8.577 2.788 5.979 1.00 0.00 C ATOM 327 C LYS A 25 -7.471 1.836 6.421 1.00 0.00 C ATOM 328 O LYS A 25 -7.640 1.115 7.406 1.00 0.00 O ATOM 329 CB LYS A 25 -8.780 3.892 7.004 1.00 0.00 C ATOM 330 CG LYS A 25 -10.204 4.435 7.054 1.00 0.00 C ATOM 331 CD LYS A 25 -10.355 5.463 8.160 1.00 0.00 C ATOM 332 CE LYS A 25 -11.702 6.168 8.105 1.00 0.00 C ATOM 333 NZ LYS A 25 -12.838 5.236 8.344 1.00 0.00 N ATOM 0 H LYS A 25 -10.389 2.083 6.697 1.00 0.00 H new ATOM 0 HA LYS A 25 -8.304 3.243 5.027 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.512 3.513 7.990 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.097 4.711 6.781 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -10.459 4.887 6.095 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -10.904 3.615 7.216 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -10.242 4.974 9.127 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -9.557 6.201 8.080 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -11.724 6.963 8.850 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -11.822 6.641 7.131 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -13.733 5.765 8.314 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -12.845 4.501 7.608 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -12.731 4.790 9.277 1.00 0.00 H new ATOM 347 N TYR A 26 -6.355 1.806 5.704 1.00 0.00 N ATOM 348 CA TYR A 26 -5.278 0.916 6.058 1.00 0.00 C ATOM 349 C TYR A 26 -4.084 1.630 6.651 1.00 0.00 C ATOM 350 O TYR A 26 -3.368 2.381 6.001 1.00 0.00 O ATOM 351 CB TYR A 26 -4.905 -0.009 4.909 1.00 0.00 C ATOM 352 CG TYR A 26 -6.087 -0.634 4.185 1.00 0.00 C ATOM 353 CD1 TYR A 26 -7.152 -1.155 4.912 1.00 0.00 C ATOM 354 CD2 TYR A 26 -6.095 -0.831 2.813 1.00 0.00 C ATOM 355 CE1 TYR A 26 -8.168 -1.841 4.313 1.00 0.00 C ATOM 356 CE2 TYR A 26 -7.126 -1.500 2.211 1.00 0.00 C ATOM 357 CZ TYR A 26 -8.158 -2.014 2.961 1.00 0.00 C ATOM 358 OH TYR A 26 -9.181 -2.703 2.348 1.00 0.00 O ATOM 0 H TYR A 26 -6.181 2.385 4.883 1.00 0.00 H new ATOM 0 HA TYR A 26 -5.657 0.282 6.860 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -4.310 0.552 4.188 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -4.270 -0.807 5.294 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -7.176 -1.012 5.982 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -5.280 -0.453 2.213 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -8.975 -2.244 4.906 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -7.129 -1.625 1.138 1.00 0.00 H new ATOM 0 HH TYR A 26 -9.021 -2.735 1.382 1.00 0.00 H new ATOM 368 N GLU A 27 -3.919 1.370 7.928 1.00 0.00 N ATOM 369 CA GLU A 27 -2.861 1.947 8.751 1.00 0.00 C ATOM 370 C GLU A 27 -1.582 1.130 8.660 1.00 0.00 C ATOM 371 O GLU A 27 -0.509 1.576 9.072 1.00 0.00 O ATOM 372 CB GLU A 27 -3.344 1.999 10.198 1.00 0.00 C ATOM 373 CG GLU A 27 -4.863 1.962 10.336 1.00 0.00 C ATOM 374 CD GLU A 27 -5.317 1.851 11.769 1.00 0.00 C ATOM 375 OE1 GLU A 27 -5.033 2.772 12.556 1.00 0.00 O ATOM 376 OE2 GLU A 27 -5.957 0.839 12.109 1.00 0.00 O ATOM 0 H GLU A 27 -4.529 0.736 8.444 1.00 0.00 H new ATOM 0 HA GLU A 27 -2.637 2.951 8.389 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -2.917 1.159 10.745 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -2.967 2.908 10.666 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -5.285 2.865 9.895 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -5.254 1.117 9.769 1.00 0.00 H new ATOM 383 N SER A 28 -1.706 -0.060 8.118 1.00 0.00 N ATOM 384 CA SER A 28 -0.591 -0.952 7.945 1.00 0.00 C ATOM 385 C SER A 28 -0.684 -1.541 6.550 1.00 0.00 C ATOM 386 O SER A 28 -1.606 -1.198 5.810 1.00 0.00 O ATOM 387 CB SER A 28 -0.664 -2.052 9.000 1.00 0.00 C ATOM 388 OG SER A 28 -2.016 -2.365 9.308 1.00 0.00 O ATOM 0 H SER A 28 -2.593 -0.436 7.783 1.00 0.00 H new ATOM 0 HA SER A 28 0.358 -0.428 8.061 1.00 0.00 H new ATOM 0 HB2 SER A 28 -0.153 -2.944 8.638 1.00 0.00 H new ATOM 0 HB3 SER A 28 -0.145 -1.731 9.903 1.00 0.00 H new ATOM 0 HG SER A 28 -2.042 -3.073 9.985 1.00 0.00 H new ATOM 394 N CYS A 29 0.218 -2.435 6.180 1.00 0.00 N ATOM 395 CA CYS A 29 0.127 -3.038 4.868 1.00 0.00 C ATOM 396 C CYS A 29 -1.128 -3.888 4.769 1.00 0.00 C ATOM 397 O CYS A 29 -1.627 -4.415 5.765 1.00 0.00 O ATOM 398 CB CYS A 29 1.341 -3.905 4.541 1.00 0.00 C ATOM 399 SG CYS A 29 2.930 -3.284 5.170 1.00 0.00 S ATOM 0 H CYS A 29 1.000 -2.750 6.754 1.00 0.00 H new ATOM 0 HA CYS A 29 0.091 -2.221 4.147 1.00 0.00 H new ATOM 0 HB2 CYS A 29 1.174 -4.903 4.946 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.413 -4.008 3.458 1.00 0.00 H new ATOM 404 N THR A 30 -1.614 -4.035 3.564 1.00 0.00 N ATOM 405 CA THR A 30 -2.789 -4.836 3.301 1.00 0.00 C ATOM 406 C THR A 30 -2.466 -5.755 2.142 1.00 0.00 C ATOM 407 O THR A 30 -1.401 -5.641 1.531 1.00 0.00 O ATOM 408 CB THR A 30 -3.994 -3.952 2.931 1.00 0.00 C ATOM 409 OG1 THR A 30 -5.157 -4.735 2.750 1.00 0.00 O ATOM 410 CG2 THR A 30 -3.761 -3.187 1.654 1.00 0.00 C ATOM 0 H THR A 30 -1.208 -3.603 2.734 1.00 0.00 H new ATOM 0 HA THR A 30 -3.053 -5.401 4.195 1.00 0.00 H new ATOM 0 HB THR A 30 -4.123 -3.254 3.758 1.00 0.00 H new ATOM 0 HG1 THR A 30 -5.938 -4.148 2.676 1.00 0.00 H new ATOM 0 HG21 THR A 30 -4.636 -2.577 1.431 1.00 0.00 H new ATOM 0 HG22 THR A 30 -2.889 -2.543 1.770 1.00 0.00 H new ATOM 0 HG23 THR A 30 -3.589 -3.887 0.837 1.00 0.00 H new ATOM 418 N SER A 31 -3.390 -6.622 1.810 1.00 0.00 N ATOM 419 CA SER A 31 -3.223 -7.512 0.686 1.00 0.00 C ATOM 420 C SER A 31 -4.483 -7.417 -0.163 1.00 0.00 C ATOM 421 O SER A 31 -4.770 -8.265 -1.008 1.00 0.00 O ATOM 422 CB SER A 31 -2.942 -8.931 1.169 1.00 0.00 C ATOM 423 OG SER A 31 -3.617 -9.199 2.389 1.00 0.00 O ATOM 0 H SER A 31 -4.274 -6.731 2.307 1.00 0.00 H new ATOM 0 HA SER A 31 -2.364 -7.228 0.078 1.00 0.00 H new ATOM 0 HB2 SER A 31 -3.259 -9.646 0.410 1.00 0.00 H new ATOM 0 HB3 SER A 31 -1.869 -9.066 1.306 1.00 0.00 H new ATOM 0 HG SER A 31 -3.422 -10.115 2.676 1.00 0.00 H new ATOM 429 N ALA A 32 -5.216 -6.326 0.091 1.00 0.00 N ATOM 430 CA ALA A 32 -6.454 -6.005 -0.605 1.00 0.00 C ATOM 431 C ALA A 32 -6.185 -5.741 -2.072 1.00 0.00 C ATOM 432 O ALA A 32 -5.082 -5.351 -2.440 1.00 0.00 O ATOM 433 CB ALA A 32 -7.087 -4.767 0.025 1.00 0.00 C ATOM 0 H ALA A 32 -4.957 -5.636 0.796 1.00 0.00 H new ATOM 0 HA ALA A 32 -7.134 -6.853 -0.519 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -8.014 -4.527 -0.496 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -7.302 -4.963 1.076 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -6.398 -3.926 -0.054 1.00 0.00 H new ATOM 439 N GLY A 33 -7.185 -5.948 -2.910 1.00 0.00 N ATOM 440 CA GLY A 33 -7.010 -5.712 -4.331 1.00 0.00 C ATOM 441 C GLY A 33 -6.100 -6.736 -4.993 1.00 0.00 C ATOM 442 O GLY A 33 -5.867 -6.680 -6.202 1.00 0.00 O ATOM 0 H GLY A 33 -8.112 -6.274 -2.637 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -7.984 -5.729 -4.820 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -6.596 -4.715 -4.480 1.00 0.00 H new ATOM 446 N ARG A 34 -5.562 -7.654 -4.197 1.00 0.00 N ATOM 447 CA ARG A 34 -4.656 -8.674 -4.690 1.00 0.00 C ATOM 448 C ARG A 34 -5.254 -10.064 -4.525 1.00 0.00 C ATOM 449 O ARG A 34 -5.460 -10.784 -5.506 1.00 0.00 O ATOM 450 CB ARG A 34 -3.339 -8.603 -3.928 1.00 0.00 C ATOM 451 CG ARG A 34 -2.619 -7.272 -4.048 1.00 0.00 C ATOM 452 CD ARG A 34 -1.116 -7.482 -4.023 1.00 0.00 C ATOM 453 NE ARG A 34 -0.701 -8.485 -5.005 1.00 0.00 N ATOM 454 CZ ARG A 34 -0.657 -8.269 -6.322 1.00 0.00 C ATOM 455 NH1 ARG A 34 -0.882 -7.053 -6.802 1.00 0.00 N ATOM 456 NH2 ARG A 34 -0.374 -9.263 -7.148 1.00 0.00 N ATOM 0 H ARG A 34 -5.744 -7.708 -3.195 1.00 0.00 H new ATOM 0 HA ARG A 34 -4.485 -8.491 -5.751 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -3.531 -8.805 -2.874 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -2.681 -9.393 -4.289 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -2.908 -6.777 -4.975 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -2.915 -6.616 -3.230 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -0.612 -6.538 -4.229 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -0.808 -7.797 -3.026 1.00 0.00 H new ATOM 0 HE ARG A 34 -0.428 -9.406 -4.662 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -1.088 -6.283 -6.165 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -0.848 -6.888 -7.808 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -0.189 -10.196 -6.779 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -0.341 -9.097 -8.154 1.00 0.00 H new ATOM 500 N LYS A 38 1.146 -11.500 -1.667 1.00 0.00 N ATOM 501 CA LYS A 38 2.041 -10.364 -1.643 1.00 0.00 C ATOM 502 C LYS A 38 1.319 -9.134 -1.109 1.00 0.00 C ATOM 503 O LYS A 38 0.411 -8.610 -1.752 1.00 0.00 O ATOM 504 CB LYS A 38 2.548 -10.101 -3.058 1.00 0.00 C ATOM 505 CG LYS A 38 3.170 -11.319 -3.740 1.00 0.00 C ATOM 506 CD LYS A 38 2.135 -12.299 -4.283 1.00 0.00 C ATOM 507 CE LYS A 38 2.805 -13.450 -5.019 1.00 0.00 C ATOM 508 NZ LYS A 38 1.818 -14.415 -5.567 1.00 0.00 N ATOM 0 HA LYS A 38 2.883 -10.580 -0.986 1.00 0.00 H new ATOM 0 HB2 LYS A 38 1.719 -9.742 -3.668 1.00 0.00 H new ATOM 0 HB3 LYS A 38 3.288 -9.301 -3.023 1.00 0.00 H new ATOM 0 HG2 LYS A 38 3.807 -10.983 -4.558 1.00 0.00 H new ATOM 0 HG3 LYS A 38 3.813 -11.837 -3.028 1.00 0.00 H new ATOM 0 HD2 LYS A 38 1.533 -12.689 -3.462 1.00 0.00 H new ATOM 0 HD3 LYS A 38 1.455 -11.778 -4.957 1.00 0.00 H new ATOM 0 HE2 LYS A 38 3.414 -13.054 -5.832 1.00 0.00 H new ATOM 0 HE3 LYS A 38 3.480 -13.970 -4.339 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 2.319 -15.182 -6.060 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 1.254 -14.814 -4.790 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 1.189 -13.926 -6.236 1.00 0.00 H new ATOM 522 N MET A 39 1.714 -8.683 0.071 1.00 0.00 N ATOM 523 CA MET A 39 1.094 -7.526 0.683 1.00 0.00 C ATOM 524 C MET A 39 1.727 -6.242 0.175 1.00 0.00 C ATOM 525 O MET A 39 2.902 -6.213 -0.181 1.00 0.00 O ATOM 526 CB MET A 39 1.211 -7.605 2.202 1.00 0.00 C ATOM 527 CG MET A 39 0.584 -8.850 2.809 1.00 0.00 C ATOM 528 SD MET A 39 0.779 -8.916 4.599 1.00 0.00 S ATOM 529 CE MET A 39 -0.074 -7.419 5.088 1.00 0.00 C ATOM 0 H MET A 39 2.462 -9.103 0.622 1.00 0.00 H new ATOM 0 HA MET A 39 0.039 -7.520 0.410 1.00 0.00 H new ATOM 0 HB2 MET A 39 2.265 -7.571 2.477 1.00 0.00 H new ATOM 0 HB3 MET A 39 0.740 -6.724 2.638 1.00 0.00 H new ATOM 0 HG2 MET A 39 -0.477 -8.877 2.561 1.00 0.00 H new ATOM 0 HG3 MET A 39 1.038 -9.736 2.364 1.00 0.00 H new ATOM 0 HE1 MET A 39 0.603 -6.785 5.660 1.00 0.00 H new ATOM 0 HE2 MET A 39 -0.409 -6.884 4.199 1.00 0.00 H new ATOM 0 HE3 MET A 39 -0.937 -7.676 5.703 1.00 0.00 H new ATOM 539 N TRP A 40 0.937 -5.185 0.136 1.00 0.00 N ATOM 540 CA TRP A 40 1.405 -3.894 -0.341 1.00 0.00 C ATOM 541 C TRP A 40 1.034 -2.777 0.632 1.00 0.00 C ATOM 542 O TRP A 40 0.537 -3.018 1.732 1.00 0.00 O ATOM 543 CB TRP A 40 0.786 -3.585 -1.713 1.00 0.00 C ATOM 544 CG TRP A 40 -0.711 -3.647 -1.673 1.00 0.00 C ATOM 545 CD1 TRP A 40 -1.490 -4.768 -1.626 1.00 0.00 C ATOM 546 CD2 TRP A 40 -1.614 -2.535 -1.594 1.00 0.00 C ATOM 547 NE1 TRP A 40 -2.805 -4.421 -1.527 1.00 0.00 N ATOM 548 CE2 TRP A 40 -2.906 -3.059 -1.505 1.00 0.00 C ATOM 549 CE3 TRP A 40 -1.456 -1.150 -1.591 1.00 0.00 C ATOM 550 CZ2 TRP A 40 -4.031 -2.261 -1.401 1.00 0.00 C ATOM 551 CZ3 TRP A 40 -2.584 -0.346 -1.486 1.00 0.00 C ATOM 552 CH2 TRP A 40 -3.864 -0.911 -1.388 1.00 0.00 C ATOM 0 H TRP A 40 -0.039 -5.195 0.431 1.00 0.00 H new ATOM 0 HA TRP A 40 2.491 -3.944 -0.422 1.00 0.00 H new ATOM 0 HB2 TRP A 40 1.100 -2.594 -2.039 1.00 0.00 H new ATOM 0 HB3 TRP A 40 1.160 -4.296 -2.449 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -1.119 -5.781 -1.662 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -3.587 -5.074 -1.477 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -0.473 -0.709 -1.669 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -5.016 -2.698 -1.332 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -2.474 0.728 -1.480 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -4.727 -0.267 -1.301 1.00 0.00 H new ATOM 563 N CYS A 41 1.276 -1.558 0.192 1.00 0.00 N ATOM 564 CA CYS A 41 0.987 -0.358 0.954 1.00 0.00 C ATOM 565 C CYS A 41 0.823 0.797 -0.020 1.00 0.00 C ATOM 566 O CYS A 41 1.589 0.916 -0.975 1.00 0.00 O ATOM 567 CB CYS A 41 2.131 -0.057 1.925 1.00 0.00 C ATOM 568 SG CYS A 41 3.753 0.150 1.109 1.00 0.00 S ATOM 0 H CYS A 41 1.687 -1.370 -0.722 1.00 0.00 H new ATOM 0 HA CYS A 41 0.074 -0.499 1.533 1.00 0.00 H new ATOM 0 HB2 CYS A 41 1.895 0.851 2.480 1.00 0.00 H new ATOM 0 HB3 CYS A 41 2.201 -0.866 2.652 1.00 0.00 H new ATOM 573 N ALA A 42 -0.165 1.647 0.194 1.00 0.00 N ATOM 574 CA ALA A 42 -0.358 2.769 -0.709 1.00 0.00 C ATOM 575 C ALA A 42 0.675 3.834 -0.422 1.00 0.00 C ATOM 576 O ALA A 42 1.066 4.035 0.727 1.00 0.00 O ATOM 577 CB ALA A 42 -1.751 3.351 -0.600 1.00 0.00 C ATOM 0 H ALA A 42 -0.831 1.587 0.964 1.00 0.00 H new ATOM 0 HA ALA A 42 -0.238 2.403 -1.729 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -1.851 4.187 -1.292 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -2.486 2.585 -0.847 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -1.920 3.701 0.418 1.00 0.00 H new ATOM 583 N THR A 43 1.123 4.499 -1.463 1.00 0.00 N ATOM 584 CA THR A 43 2.122 5.537 -1.325 1.00 0.00 C ATOM 585 C THR A 43 1.452 6.906 -1.302 1.00 0.00 C ATOM 586 O THR A 43 2.091 7.942 -1.491 1.00 0.00 O ATOM 587 CB THR A 43 3.130 5.409 -2.458 1.00 0.00 C ATOM 588 OG1 THR A 43 2.525 5.699 -3.708 1.00 0.00 O ATOM 589 CG2 THR A 43 3.713 4.012 -2.539 1.00 0.00 C ATOM 0 H THR A 43 0.810 4.339 -2.420 1.00 0.00 H new ATOM 0 HA THR A 43 2.657 5.426 -0.382 1.00 0.00 H new ATOM 0 HB THR A 43 3.925 6.123 -2.243 1.00 0.00 H new ATOM 0 HG1 THR A 43 3.191 5.612 -4.422 1.00 0.00 H new ATOM 0 HG21 THR A 43 4.428 3.963 -3.361 1.00 0.00 H new ATOM 0 HG22 THR A 43 4.219 3.774 -1.603 1.00 0.00 H new ATOM 0 HG23 THR A 43 2.912 3.293 -2.712 1.00 0.00 H new ATOM 597 N THR A 44 0.153 6.882 -1.050 1.00 0.00 N ATOM 598 CA THR A 44 -0.658 8.078 -0.966 1.00 0.00 C ATOM 599 C THR A 44 -1.675 7.902 0.153 1.00 0.00 C ATOM 600 O THR A 44 -2.131 6.782 0.405 1.00 0.00 O ATOM 601 CB THR A 44 -1.367 8.347 -2.299 1.00 0.00 C ATOM 602 OG1 THR A 44 -2.041 7.184 -2.758 1.00 0.00 O ATOM 603 CG2 THR A 44 -0.430 8.800 -3.400 1.00 0.00 C ATOM 0 H THR A 44 -0.370 6.020 -0.897 1.00 0.00 H new ATOM 0 HA THR A 44 -0.020 8.935 -0.751 1.00 0.00 H new ATOM 0 HB THR A 44 -2.070 9.153 -2.089 1.00 0.00 H new ATOM 0 HG1 THR A 44 -3.008 7.305 -2.656 1.00 0.00 H new ATOM 0 HG21 THR A 44 -0.999 8.972 -4.314 1.00 0.00 H new ATOM 0 HG22 THR A 44 0.063 9.725 -3.100 1.00 0.00 H new ATOM 0 HG23 THR A 44 0.320 8.030 -3.579 1.00 0.00 H new ATOM 611 N ALA A 45 -2.009 8.995 0.832 1.00 0.00 N ATOM 612 CA ALA A 45 -2.969 8.951 1.941 1.00 0.00 C ATOM 613 C ALA A 45 -4.295 8.316 1.522 1.00 0.00 C ATOM 614 O ALA A 45 -4.946 7.640 2.316 1.00 0.00 O ATOM 615 CB ALA A 45 -3.195 10.347 2.497 1.00 0.00 C ATOM 0 H ALA A 45 -1.632 9.923 0.638 1.00 0.00 H new ATOM 0 HA ALA A 45 -2.543 8.323 2.723 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -3.909 10.300 3.319 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -2.250 10.751 2.860 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -3.588 10.992 1.711 1.00 0.00 H new ATOM 621 N ASN A 46 -4.670 8.508 0.263 1.00 0.00 N ATOM 622 CA ASN A 46 -5.887 7.928 -0.270 1.00 0.00 C ATOM 623 C ASN A 46 -5.527 7.136 -1.514 1.00 0.00 C ATOM 624 O ASN A 46 -4.950 7.679 -2.456 1.00 0.00 O ATOM 625 CB ASN A 46 -6.922 9.007 -0.603 1.00 0.00 C ATOM 626 CG ASN A 46 -8.272 8.414 -0.940 1.00 0.00 C ATOM 627 OD1 ASN A 46 -8.414 7.678 -1.912 1.00 0.00 O ATOM 628 ND2 ASN A 46 -9.265 8.714 -0.119 1.00 0.00 N ATOM 0 H ASN A 46 -4.142 9.065 -0.408 1.00 0.00 H new ATOM 0 HA ASN A 46 -6.336 7.276 0.479 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -7.025 9.684 0.245 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -6.567 9.602 -1.445 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -10.195 8.329 -0.282 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -9.100 9.331 0.677 1.00 0.00 H new ATOM 635 N TYR A 47 -5.836 5.855 -1.503 1.00 0.00 N ATOM 636 CA TYR A 47 -5.505 4.999 -2.632 1.00 0.00 C ATOM 637 C TYR A 47 -6.607 4.988 -3.684 1.00 0.00 C ATOM 638 O TYR A 47 -6.311 5.046 -4.869 1.00 0.00 O ATOM 639 CB TYR A 47 -5.205 3.579 -2.171 1.00 0.00 C ATOM 640 CG TYR A 47 -4.630 2.718 -3.265 1.00 0.00 C ATOM 641 CD1 TYR A 47 -5.438 2.133 -4.228 1.00 0.00 C ATOM 642 CD2 TYR A 47 -3.271 2.500 -3.340 1.00 0.00 C ATOM 643 CE1 TYR A 47 -4.899 1.355 -5.229 1.00 0.00 C ATOM 644 CE2 TYR A 47 -2.729 1.727 -4.336 1.00 0.00 C ATOM 645 CZ TYR A 47 -3.551 1.151 -5.278 1.00 0.00 C ATOM 646 OH TYR A 47 -3.023 0.375 -6.278 1.00 0.00 O ATOM 0 H TYR A 47 -6.312 5.384 -0.734 1.00 0.00 H new ATOM 0 HA TYR A 47 -4.610 5.416 -3.093 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -4.505 3.613 -1.336 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -6.122 3.122 -1.799 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -6.506 2.290 -4.193 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -2.621 2.946 -2.602 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -5.542 0.908 -5.973 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -1.661 1.571 -4.381 1.00 0.00 H new ATOM 0 HH TYR A 47 -2.092 0.155 -6.064 1.00 0.00 H new ATOM 656 N ASP A 48 -7.865 4.894 -3.252 1.00 0.00 N ATOM 657 CA ASP A 48 -9.007 4.862 -4.178 1.00 0.00 C ATOM 658 C ASP A 48 -8.904 5.920 -5.283 1.00 0.00 C ATOM 659 O ASP A 48 -9.386 5.709 -6.395 1.00 0.00 O ATOM 660 CB ASP A 48 -10.319 5.051 -3.412 1.00 0.00 C ATOM 661 CG ASP A 48 -10.876 3.746 -2.892 1.00 0.00 C ATOM 662 OD1 ASP A 48 -10.134 3.007 -2.220 1.00 0.00 O ATOM 663 OD2 ASP A 48 -12.063 3.467 -3.150 1.00 0.00 O ATOM 0 H ASP A 48 -8.123 4.838 -2.267 1.00 0.00 H new ATOM 0 HA ASP A 48 -8.991 3.883 -4.658 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -10.154 5.731 -2.576 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -11.054 5.522 -4.066 1.00 0.00 H new ATOM 668 N ASP A 49 -8.294 7.056 -4.967 1.00 0.00 N ATOM 669 CA ASP A 49 -8.152 8.139 -5.926 1.00 0.00 C ATOM 670 C ASP A 49 -6.829 8.091 -6.696 1.00 0.00 C ATOM 671 O ASP A 49 -6.827 7.969 -7.921 1.00 0.00 O ATOM 672 CB ASP A 49 -8.274 9.483 -5.215 1.00 0.00 C ATOM 673 CG ASP A 49 -9.678 9.758 -4.733 1.00 0.00 C ATOM 674 OD1 ASP A 49 -10.613 9.688 -5.556 1.00 0.00 O ATOM 675 OD2 ASP A 49 -9.848 10.069 -3.541 1.00 0.00 O ATOM 0 H ASP A 49 -7.889 7.249 -4.051 1.00 0.00 H new ATOM 0 HA ASP A 49 -8.954 8.017 -6.654 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -7.591 9.504 -4.366 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -7.964 10.278 -5.893 1.00 0.00 H new ATOM 680 N ASP A 50 -5.714 8.246 -5.986 1.00 0.00 N ATOM 681 CA ASP A 50 -4.388 8.280 -6.622 1.00 0.00 C ATOM 682 C ASP A 50 -3.891 6.923 -7.122 1.00 0.00 C ATOM 683 O ASP A 50 -3.013 6.882 -7.988 1.00 0.00 O ATOM 684 CB ASP A 50 -3.350 8.881 -5.668 1.00 0.00 C ATOM 685 CG ASP A 50 -3.472 10.383 -5.558 1.00 0.00 C ATOM 686 OD1 ASP A 50 -3.423 11.056 -6.605 1.00 0.00 O ATOM 687 OD2 ASP A 50 -3.598 10.894 -4.428 1.00 0.00 O ATOM 0 H ASP A 50 -5.696 8.350 -4.972 1.00 0.00 H new ATOM 0 HA ASP A 50 -4.510 8.908 -7.504 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -3.468 8.436 -4.680 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -2.349 8.625 -6.016 1.00 0.00 H new ATOM 692 N ARG A 51 -4.452 5.835 -6.595 1.00 0.00 N ATOM 693 CA ARG A 51 -4.082 4.473 -6.984 1.00 0.00 C ATOM 694 C ARG A 51 -2.579 4.254 -7.158 1.00 0.00 C ATOM 695 O ARG A 51 -2.127 3.721 -8.174 1.00 0.00 O ATOM 696 CB ARG A 51 -4.841 4.087 -8.235 1.00 0.00 C ATOM 697 CG ARG A 51 -6.327 4.076 -7.983 1.00 0.00 C ATOM 698 CD ARG A 51 -6.929 2.754 -8.376 1.00 0.00 C ATOM 699 NE ARG A 51 -6.831 2.504 -9.810 1.00 0.00 N ATOM 700 CZ ARG A 51 -7.619 3.077 -10.717 1.00 0.00 C ATOM 701 NH1 ARG A 51 -8.623 3.855 -10.327 1.00 0.00 N ATOM 702 NH2 ARG A 51 -7.435 2.831 -12.003 1.00 0.00 N ATOM 0 H ARG A 51 -5.180 5.873 -5.882 1.00 0.00 H new ATOM 0 HA ARG A 51 -4.363 3.821 -6.157 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -4.610 4.789 -9.036 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -4.518 3.102 -8.571 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -6.522 4.270 -6.928 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -6.802 4.878 -8.548 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -6.425 1.953 -7.835 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -7.977 2.731 -8.077 1.00 0.00 H new ATOM 0 HE ARG A 51 -6.117 1.852 -10.136 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -8.790 4.013 -9.333 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -9.227 4.294 -11.021 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -6.689 2.202 -12.300 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -8.039 3.270 -12.698 1.00 0.00 H new ATOM 716 N LYS A 52 -1.815 4.624 -6.145 1.00 0.00 N ATOM 717 CA LYS A 52 -0.375 4.428 -6.167 1.00 0.00 C ATOM 718 C LYS A 52 0.001 3.502 -5.027 1.00 0.00 C ATOM 719 O LYS A 52 -0.281 3.782 -3.860 1.00 0.00 O ATOM 720 CB LYS A 52 0.354 5.772 -6.102 1.00 0.00 C ATOM 721 CG LYS A 52 0.306 6.520 -7.424 1.00 0.00 C ATOM 722 CD LYS A 52 0.405 8.025 -7.237 1.00 0.00 C ATOM 723 CE LYS A 52 0.277 8.751 -8.566 1.00 0.00 C ATOM 724 NZ LYS A 52 -0.928 8.312 -9.327 1.00 0.00 N ATOM 0 H LYS A 52 -2.168 5.063 -5.295 1.00 0.00 H new ATOM 0 HA LYS A 52 -0.067 3.963 -7.103 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -0.094 6.388 -5.322 1.00 0.00 H new ATOM 0 HB3 LYS A 52 1.393 5.605 -5.819 1.00 0.00 H new ATOM 0 HG2 LYS A 52 1.123 6.180 -8.061 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -0.623 6.280 -7.941 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -0.378 8.362 -6.558 1.00 0.00 H new ATOM 0 HD3 LYS A 52 1.359 8.275 -6.773 1.00 0.00 H new ATOM 0 HE2 LYS A 52 0.223 9.825 -8.389 1.00 0.00 H new ATOM 0 HE3 LYS A 52 1.170 8.571 -9.165 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -1.334 9.125 -9.834 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -0.658 7.577 -10.011 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -1.634 7.928 -8.667 1.00 0.00 H new ATOM 738 N TRP A 53 0.555 2.354 -5.381 1.00 0.00 N ATOM 739 CA TRP A 53 0.872 1.337 -4.397 1.00 0.00 C ATOM 740 C TRP A 53 2.284 0.791 -4.508 1.00 0.00 C ATOM 741 O TRP A 53 3.034 1.104 -5.435 1.00 0.00 O ATOM 742 CB TRP A 53 -0.127 0.204 -4.559 1.00 0.00 C ATOM 743 CG TRP A 53 -0.036 -0.484 -5.880 1.00 0.00 C ATOM 744 CD1 TRP A 53 -0.303 0.008 -7.128 1.00 0.00 C ATOM 745 CD2 TRP A 53 0.378 -1.809 -6.053 1.00 0.00 C ATOM 746 NE1 TRP A 53 -0.098 -0.975 -8.067 1.00 0.00 N ATOM 747 CE2 TRP A 53 0.328 -2.107 -7.423 1.00 0.00 C ATOM 748 CE3 TRP A 53 0.779 -2.766 -5.158 1.00 0.00 C ATOM 749 CZ2 TRP A 53 0.674 -3.358 -7.919 1.00 0.00 C ATOM 750 CZ3 TRP A 53 1.129 -4.011 -5.636 1.00 0.00 C ATOM 751 CH2 TRP A 53 1.075 -4.300 -7.010 1.00 0.00 C ATOM 0 H TRP A 53 0.793 2.105 -6.341 1.00 0.00 H new ATOM 0 HA TRP A 53 0.810 1.801 -3.412 1.00 0.00 H new ATOM 0 HB2 TRP A 53 0.032 -0.527 -3.766 1.00 0.00 H new ATOM 0 HB3 TRP A 53 -1.135 0.598 -4.432 1.00 0.00 H new ATOM 0 HD1 TRP A 53 -0.626 1.016 -7.343 1.00 0.00 H new ATOM 0 HE1 TRP A 53 -0.239 -0.878 -9.073 1.00 0.00 H new ATOM 0 HE3 TRP A 53 0.820 -2.550 -4.101 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 0.629 -3.578 -8.975 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 1.450 -4.776 -4.944 1.00 0.00 H new ATOM 0 HH2 TRP A 53 1.355 -5.284 -7.356 1.00 0.00 H new ATOM 762 N GLY A 54 2.608 -0.048 -3.535 1.00 0.00 N ATOM 763 CA GLY A 54 3.899 -0.695 -3.452 1.00 0.00 C ATOM 764 C GLY A 54 3.883 -1.780 -2.399 1.00 0.00 C ATOM 765 O GLY A 54 3.351 -1.584 -1.321 1.00 0.00 O ATOM 0 H GLY A 54 1.973 -0.298 -2.777 1.00 0.00 H new ATOM 0 HA2 GLY A 54 4.160 -1.123 -4.420 1.00 0.00 H new ATOM 0 HA3 GLY A 54 4.666 0.041 -3.212 1.00 0.00 H new ATOM 769 N PHE A 55 4.465 -2.916 -2.713 1.00 0.00 N ATOM 770 CA PHE A 55 4.539 -4.052 -1.811 1.00 0.00 C ATOM 771 C PHE A 55 5.283 -3.716 -0.520 1.00 0.00 C ATOM 772 O PHE A 55 6.085 -2.780 -0.471 1.00 0.00 O ATOM 773 CB PHE A 55 5.253 -5.203 -2.522 1.00 0.00 C ATOM 774 CG PHE A 55 4.431 -5.905 -3.567 1.00 0.00 C ATOM 775 CD1 PHE A 55 3.051 -5.923 -3.493 1.00 0.00 C ATOM 776 CD2 PHE A 55 5.051 -6.593 -4.598 1.00 0.00 C ATOM 777 CE1 PHE A 55 2.303 -6.600 -4.435 1.00 0.00 C ATOM 778 CE2 PHE A 55 4.310 -7.278 -5.538 1.00 0.00 C ATOM 779 CZ PHE A 55 2.933 -7.284 -5.454 1.00 0.00 C ATOM 0 H PHE A 55 4.909 -3.083 -3.616 1.00 0.00 H new ATOM 0 HA PHE A 55 3.521 -4.333 -1.540 1.00 0.00 H new ATOM 0 HB2 PHE A 55 6.158 -4.816 -2.991 1.00 0.00 H new ATOM 0 HB3 PHE A 55 5.567 -5.933 -1.776 1.00 0.00 H new ATOM 0 HD1 PHE A 55 2.552 -5.402 -2.689 1.00 0.00 H new ATOM 0 HD2 PHE A 55 6.129 -6.593 -4.666 1.00 0.00 H new ATOM 0 HE1 PHE A 55 1.225 -6.594 -4.374 1.00 0.00 H new ATOM 0 HE2 PHE A 55 4.806 -7.808 -6.337 1.00 0.00 H new ATOM 0 HZ PHE A 55 2.349 -7.823 -6.185 1.00 0.00 H new ATOM 789 N CYS A 56 5.031 -4.510 0.512 1.00 0.00 N ATOM 790 CA CYS A 56 5.693 -4.330 1.797 1.00 0.00 C ATOM 791 C CYS A 56 6.825 -5.347 1.930 1.00 0.00 C ATOM 792 O CYS A 56 6.870 -6.323 1.177 1.00 0.00 O ATOM 793 CB CYS A 56 4.689 -4.461 2.957 1.00 0.00 C ATOM 794 SG CYS A 56 3.957 -2.866 3.465 1.00 0.00 S ATOM 0 H CYS A 56 4.371 -5.287 0.484 1.00 0.00 H new ATOM 0 HA CYS A 56 6.113 -3.325 1.845 1.00 0.00 H new ATOM 0 HB2 CYS A 56 3.890 -5.141 2.662 1.00 0.00 H new ATOM 0 HB3 CYS A 56 5.191 -4.911 3.813 1.00 0.00 H new