USER MOD reduce.3.24.130724 H: found=0, std=0, add=320, rem=0, adj=11 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= 0.313 K(o=0.62,f=-0.025) USER MOD Set 1.2: A 26 TYR OH : rot 180:sc= 0.306 USER MOD Single : A 5 THR OG1 : rot -112:sc= 1.27 USER MOD Single : A 9 ASN :FLIP amide:sc= -0.219 F(o=-3.3!,f=-0.22) USER MOD Single : A 20 THR OG1 : rot 180:sc= -0.0495 USER MOD Single : A 25 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00845) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 175:sc= -0.137 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 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot -155:sc= -0.431 USER MOD Single : A 44 THR OG1 : rot 114:sc= 0.714 USER MOD Single : A 46 ASN : amide:sc= 0.363 K(o=0.36,f=-7!) USER MOD Single : A 47 TYR OH : rot 17:sc= 1.55 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 64 N THR A 5 9.593 0.825 -1.531 1.00 0.00 N ATOM 65 CA THR A 5 8.713 -0.266 -1.902 1.00 0.00 C ATOM 66 C THR A 5 9.330 -1.199 -2.940 1.00 0.00 C ATOM 67 O THR A 5 10.419 -0.963 -3.472 1.00 0.00 O ATOM 68 CB THR A 5 7.385 0.287 -2.421 1.00 0.00 C ATOM 69 OG1 THR A 5 7.593 1.448 -3.199 1.00 0.00 O ATOM 70 CG2 THR A 5 6.407 0.636 -1.325 1.00 0.00 C ATOM 0 HA THR A 5 8.545 -0.858 -1.002 1.00 0.00 H new ATOM 0 HB THR A 5 6.957 -0.517 -3.020 1.00 0.00 H new ATOM 0 HG1 THR A 5 7.221 2.225 -2.732 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.488 1.022 -1.767 1.00 0.00 H new ATOM 0 HG22 THR A 5 6.182 -0.256 -0.741 1.00 0.00 H new ATOM 0 HG23 THR A 5 6.844 1.395 -0.676 1.00 0.00 H new ATOM 78 N VAL A 6 8.588 -2.258 -3.205 1.00 0.00 N ATOM 79 CA VAL A 6 8.920 -3.292 -4.149 1.00 0.00 C ATOM 80 C VAL A 6 7.617 -3.608 -4.844 1.00 0.00 C ATOM 81 O VAL A 6 6.594 -3.194 -4.350 1.00 0.00 O ATOM 82 CB VAL A 6 9.496 -4.524 -3.394 1.00 0.00 C ATOM 83 CG1 VAL A 6 9.074 -4.515 -1.930 1.00 0.00 C ATOM 84 CG2 VAL A 6 9.083 -5.847 -4.000 1.00 0.00 C ATOM 0 H VAL A 6 7.695 -2.422 -2.741 1.00 0.00 H new ATOM 0 HA VAL A 6 9.683 -2.994 -4.868 1.00 0.00 H new ATOM 0 HB VAL A 6 10.579 -4.434 -3.482 1.00 0.00 H new ATOM 0 HG11 VAL A 6 9.490 -5.387 -1.426 1.00 0.00 H new ATOM 0 HG12 VAL A 6 9.443 -3.608 -1.451 1.00 0.00 H new ATOM 0 HG13 VAL A 6 7.986 -4.543 -1.865 1.00 0.00 H new ATOM 0 HG21 VAL A 6 9.520 -6.663 -3.424 1.00 0.00 H new ATOM 0 HG22 VAL A 6 7.996 -5.932 -3.983 1.00 0.00 H new ATOM 0 HG23 VAL A 6 9.435 -5.901 -5.030 1.00 0.00 H new ATOM 94 N GLY A 7 7.608 -4.289 -5.967 1.00 0.00 N ATOM 95 CA GLY A 7 6.321 -4.558 -6.594 1.00 0.00 C ATOM 96 C GLY A 7 5.649 -3.274 -7.052 1.00 0.00 C ATOM 97 O GLY A 7 6.327 -2.291 -7.358 1.00 0.00 O ATOM 0 H GLY A 7 8.429 -4.654 -6.451 1.00 0.00 H new ATOM 0 HA2 GLY A 7 6.462 -5.221 -7.447 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.673 -5.079 -5.889 1.00 0.00 H new ATOM 101 N GLY A 8 4.318 -3.277 -7.049 1.00 0.00 N ATOM 102 CA GLY A 8 3.554 -2.096 -7.424 1.00 0.00 C ATOM 103 C GLY A 8 3.956 -1.491 -8.753 1.00 0.00 C ATOM 104 O GLY A 8 4.394 -2.192 -9.665 1.00 0.00 O ATOM 0 H GLY A 8 3.750 -4.084 -6.791 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.497 -2.358 -7.462 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.667 -1.342 -6.645 1.00 0.00 H new ATOM 108 N ASN A 9 3.802 -0.174 -8.857 1.00 0.00 N ATOM 109 CA ASN A 9 4.155 0.542 -10.078 1.00 0.00 C ATOM 110 C ASN A 9 4.783 1.897 -9.760 1.00 0.00 C ATOM 111 O ASN A 9 5.220 2.611 -10.661 1.00 0.00 O ATOM 112 CB ASN A 9 2.937 0.697 -11.016 1.00 0.00 C ATOM 113 CG ASN A 9 1.773 1.512 -10.464 1.00 0.00 C ATOM 114 OD1 ASN A 9 1.902 1.999 -9.254 1.00 0.00 O flip ATOM 115 ND2 ASN A 9 0.763 1.695 -11.138 1.00 0.00 N flip ATOM 0 H ASN A 9 3.436 0.418 -8.111 1.00 0.00 H new ATOM 0 HA ASN A 9 4.899 -0.055 -10.605 1.00 0.00 H new ATOM 0 HB2 ASN A 9 3.273 1.161 -11.943 1.00 0.00 H new ATOM 0 HB3 ASN A 9 2.571 -0.297 -11.272 1.00 0.00 H new ATOM 0 HD21 ASN A 9 0.698 1.301 -12.076 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -0.011 2.242 -10.759 1.00 0.00 H new ATOM 147 N ALA A 13 8.731 4.174 -4.041 1.00 0.00 N ATOM 148 CA ALA A 13 8.220 5.277 -3.236 1.00 0.00 C ATOM 149 C ALA A 13 7.707 4.771 -1.896 1.00 0.00 C ATOM 150 O ALA A 13 7.137 3.685 -1.814 1.00 0.00 O ATOM 151 CB ALA A 13 7.116 6.023 -3.973 1.00 0.00 C ATOM 0 HA ALA A 13 9.042 5.969 -3.056 1.00 0.00 H new ATOM 0 HB1 ALA A 13 6.752 6.841 -3.351 1.00 0.00 H new ATOM 0 HB2 ALA A 13 7.509 6.424 -4.907 1.00 0.00 H new ATOM 0 HB3 ALA A 13 6.296 5.338 -4.189 1.00 0.00 H new ATOM 157 N PRO A 14 7.906 5.552 -0.829 1.00 0.00 N ATOM 158 CA PRO A 14 7.464 5.178 0.516 1.00 0.00 C ATOM 159 C PRO A 14 5.944 5.109 0.628 1.00 0.00 C ATOM 160 O PRO A 14 5.230 5.906 0.014 1.00 0.00 O ATOM 161 CB PRO A 14 8.005 6.299 1.411 1.00 0.00 C ATOM 162 CG PRO A 14 8.990 7.050 0.579 1.00 0.00 C ATOM 163 CD PRO A 14 8.578 6.855 -0.849 1.00 0.00 C ATOM 0 HA PRO A 14 7.824 4.187 0.791 1.00 0.00 H new ATOM 0 HB2 PRO A 14 7.200 6.952 1.748 1.00 0.00 H new ATOM 0 HB3 PRO A 14 8.479 5.891 2.304 1.00 0.00 H new ATOM 0 HG2 PRO A 14 8.992 8.108 0.841 1.00 0.00 H new ATOM 0 HG3 PRO A 14 10.001 6.678 0.745 1.00 0.00 H new ATOM 0 HD2 PRO A 14 7.910 7.647 -1.187 1.00 0.00 H new ATOM 0 HD3 PRO A 14 9.437 6.855 -1.520 1.00 0.00 H new ATOM 171 N CYS A 15 5.450 4.167 1.423 1.00 0.00 N ATOM 172 CA CYS A 15 4.012 4.014 1.611 1.00 0.00 C ATOM 173 C CYS A 15 3.470 5.165 2.462 1.00 0.00 C ATOM 174 O CYS A 15 4.170 5.669 3.345 1.00 0.00 O ATOM 175 CB CYS A 15 3.689 2.693 2.320 1.00 0.00 C ATOM 176 SG CYS A 15 4.783 1.300 1.887 1.00 0.00 S ATOM 0 H CYS A 15 6.020 3.501 1.945 1.00 0.00 H new ATOM 0 HA CYS A 15 3.545 4.019 0.626 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.739 2.854 3.397 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.661 2.415 2.087 1.00 0.00 H new ATOM 181 N VAL A 16 2.228 5.562 2.220 1.00 0.00 N ATOM 182 CA VAL A 16 1.605 6.630 2.993 1.00 0.00 C ATOM 183 C VAL A 16 0.533 6.049 3.907 1.00 0.00 C ATOM 184 O VAL A 16 -0.511 5.591 3.440 1.00 0.00 O ATOM 185 CB VAL A 16 0.978 7.713 2.084 1.00 0.00 C ATOM 186 CG1 VAL A 16 0.331 8.813 2.907 1.00 0.00 C ATOM 187 CG2 VAL A 16 2.023 8.305 1.158 1.00 0.00 C ATOM 0 H VAL A 16 1.632 5.162 1.496 1.00 0.00 H new ATOM 0 HA VAL A 16 2.386 7.104 3.587 1.00 0.00 H new ATOM 0 HB VAL A 16 0.205 7.234 1.484 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -0.101 9.560 2.241 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -0.454 8.386 3.531 1.00 0.00 H new ATOM 0 HG13 VAL A 16 1.083 9.284 3.540 1.00 0.00 H new ATOM 0 HG21 VAL A 16 1.562 9.065 0.527 1.00 0.00 H new ATOM 0 HG22 VAL A 16 2.818 8.759 1.750 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.441 7.518 0.531 1.00 0.00 H new ATOM 197 N PHE A 17 0.797 6.050 5.205 1.00 0.00 N ATOM 198 CA PHE A 17 -0.147 5.508 6.159 1.00 0.00 C ATOM 199 C PHE A 17 -0.693 6.590 7.080 1.00 0.00 C ATOM 200 O PHE A 17 0.027 7.503 7.491 1.00 0.00 O ATOM 201 CB PHE A 17 0.504 4.418 7.003 1.00 0.00 C ATOM 202 CG PHE A 17 0.896 3.198 6.229 1.00 0.00 C ATOM 203 CD1 PHE A 17 -0.031 2.506 5.468 1.00 0.00 C ATOM 204 CD2 PHE A 17 2.193 2.737 6.283 1.00 0.00 C ATOM 205 CE1 PHE A 17 0.340 1.373 4.767 1.00 0.00 C ATOM 206 CE2 PHE A 17 2.578 1.608 5.588 1.00 0.00 C ATOM 207 CZ PHE A 17 1.651 0.916 4.825 1.00 0.00 C ATOM 0 H PHE A 17 1.654 6.419 5.616 1.00 0.00 H new ATOM 0 HA PHE A 17 -0.972 5.084 5.587 1.00 0.00 H new ATOM 0 HB2 PHE A 17 1.390 4.829 7.487 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -0.185 4.127 7.795 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -1.052 2.854 5.421 1.00 0.00 H new ATOM 0 HD2 PHE A 17 2.921 3.268 6.879 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.390 0.843 4.174 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.601 1.264 5.639 1.00 0.00 H new ATOM 0 HZ PHE A 17 1.945 0.030 4.281 1.00 0.00 H new ATOM 217 N PRO A 18 -1.980 6.486 7.431 1.00 0.00 N ATOM 218 CA PRO A 18 -2.853 5.419 6.960 1.00 0.00 C ATOM 219 C PRO A 18 -3.507 5.779 5.631 1.00 0.00 C ATOM 220 O PRO A 18 -3.991 6.899 5.459 1.00 0.00 O ATOM 221 CB PRO A 18 -3.918 5.322 8.063 1.00 0.00 C ATOM 222 CG PRO A 18 -3.664 6.472 9.003 1.00 0.00 C ATOM 223 CD PRO A 18 -2.706 7.403 8.309 1.00 0.00 C ATOM 0 HA PRO A 18 -2.315 4.487 6.786 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -4.921 5.380 7.640 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -3.848 4.369 8.588 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -4.595 6.986 9.244 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -3.243 6.116 9.943 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -3.225 8.180 7.749 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -2.043 7.906 9.013 1.00 0.00 H new ATOM 231 N PHE A 19 -3.561 4.837 4.699 1.00 0.00 N ATOM 232 CA PHE A 19 -4.208 5.119 3.429 1.00 0.00 C ATOM 233 C PHE A 19 -5.587 4.503 3.441 1.00 0.00 C ATOM 234 O PHE A 19 -6.059 4.062 4.484 1.00 0.00 O ATOM 235 CB PHE A 19 -3.388 4.649 2.213 1.00 0.00 C ATOM 236 CG PHE A 19 -3.215 3.162 2.049 1.00 0.00 C ATOM 237 CD1 PHE A 19 -2.279 2.465 2.790 1.00 0.00 C ATOM 238 CD2 PHE A 19 -3.974 2.467 1.121 1.00 0.00 C ATOM 239 CE1 PHE A 19 -2.100 1.105 2.605 1.00 0.00 C ATOM 240 CE2 PHE A 19 -3.804 1.111 0.935 1.00 0.00 C ATOM 241 CZ PHE A 19 -2.862 0.429 1.677 1.00 0.00 C ATOM 0 H PHE A 19 -3.176 3.897 4.794 1.00 0.00 H new ATOM 0 HA PHE A 19 -4.285 6.201 3.319 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -3.862 5.038 1.312 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -2.399 5.102 2.274 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -1.681 2.988 3.522 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -4.710 2.996 0.534 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.363 0.573 3.188 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -4.407 0.584 0.210 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.722 -0.632 1.531 1.00 0.00 H new ATOM 251 N THR A 20 -6.257 4.491 2.312 1.00 0.00 N ATOM 252 CA THR A 20 -7.594 3.934 2.262 1.00 0.00 C ATOM 253 C THR A 20 -7.878 3.326 0.905 1.00 0.00 C ATOM 254 O THR A 20 -7.709 3.972 -0.133 1.00 0.00 O ATOM 255 CB THR A 20 -8.623 5.026 2.579 1.00 0.00 C ATOM 256 OG1 THR A 20 -8.390 5.581 3.861 1.00 0.00 O ATOM 257 CG2 THR A 20 -10.054 4.543 2.559 1.00 0.00 C ATOM 0 H THR A 20 -5.907 4.855 1.426 1.00 0.00 H new ATOM 0 HA THR A 20 -7.667 3.143 3.008 1.00 0.00 H new ATOM 0 HB THR A 20 -8.494 5.765 1.788 1.00 0.00 H new ATOM 0 HG1 THR A 20 -9.056 6.276 4.042 1.00 0.00 H new ATOM 0 HG21 THR A 20 -10.721 5.373 2.793 1.00 0.00 H new ATOM 0 HG22 THR A 20 -10.293 4.153 1.570 1.00 0.00 H new ATOM 0 HG23 THR A 20 -10.182 3.754 3.300 1.00 0.00 H new ATOM 265 N PHE A 21 -8.312 2.083 0.923 1.00 0.00 N ATOM 266 CA PHE A 21 -8.642 1.380 -0.292 1.00 0.00 C ATOM 267 C PHE A 21 -10.142 1.164 -0.343 1.00 0.00 C ATOM 268 O PHE A 21 -10.869 2.057 0.056 1.00 0.00 O ATOM 269 CB PHE A 21 -7.835 0.088 -0.351 1.00 0.00 C ATOM 270 CG PHE A 21 -7.630 -0.492 -1.721 1.00 0.00 C ATOM 271 CD1 PHE A 21 -8.108 0.130 -2.864 1.00 0.00 C ATOM 272 CD2 PHE A 21 -6.954 -1.684 -1.856 1.00 0.00 C ATOM 273 CE1 PHE A 21 -7.907 -0.440 -4.106 1.00 0.00 C ATOM 274 CE2 PHE A 21 -6.749 -2.257 -3.090 1.00 0.00 C ATOM 275 CZ PHE A 21 -7.225 -1.635 -4.220 1.00 0.00 C ATOM 0 H PHE A 21 -8.444 1.538 1.775 1.00 0.00 H new ATOM 0 HA PHE A 21 -8.376 1.958 -1.177 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.858 0.271 0.095 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -8.333 -0.658 0.268 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -8.641 1.066 -2.783 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -6.576 -2.180 -0.974 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -8.285 0.051 -4.991 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -6.216 -3.193 -3.171 1.00 0.00 H new ATOM 0 HZ PHE A 21 -7.066 -2.079 -5.192 1.00 0.00 H new ATOM 285 N LEU A 22 -10.555 0.011 -0.875 1.00 0.00 N ATOM 286 CA LEU A 22 -11.954 -0.416 -1.093 1.00 0.00 C ATOM 287 C LEU A 22 -12.871 -0.254 0.113 1.00 0.00 C ATOM 288 O LEU A 22 -13.527 -1.194 0.559 1.00 0.00 O ATOM 289 CB LEU A 22 -11.987 -1.876 -1.547 1.00 0.00 C ATOM 290 CG LEU A 22 -11.111 -2.224 -2.744 1.00 0.00 C ATOM 291 CD1 LEU A 22 -10.979 -1.067 -3.711 1.00 0.00 C ATOM 292 CD2 LEU A 22 -9.794 -2.744 -2.263 1.00 0.00 C ATOM 0 H LEU A 22 -9.889 -0.696 -1.186 1.00 0.00 H new ATOM 0 HA LEU A 22 -12.340 0.254 -1.861 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -11.687 -2.503 -0.708 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -13.017 -2.138 -1.788 1.00 0.00 H new ATOM 0 HG LEU A 22 -11.593 -3.015 -3.319 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -10.346 -1.362 -4.548 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -11.965 -0.789 -4.083 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -10.531 -0.215 -3.200 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -9.167 -2.993 -3.119 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -9.300 -1.982 -1.661 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -9.954 -3.637 -1.658 1.00 0.00 H new ATOM 304 N GLY A 23 -12.906 0.946 0.602 1.00 0.00 N ATOM 305 CA GLY A 23 -13.735 1.305 1.730 1.00 0.00 C ATOM 306 C GLY A 23 -13.071 1.058 3.063 1.00 0.00 C ATOM 307 O GLY A 23 -13.713 1.180 4.104 1.00 0.00 O ATOM 0 H GLY A 23 -12.356 1.720 0.230 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -14.002 2.359 1.655 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -14.664 0.737 1.684 1.00 0.00 H new ATOM 311 N ASN A 24 -11.793 0.688 3.062 1.00 0.00 N ATOM 312 CA ASN A 24 -11.119 0.413 4.316 1.00 0.00 C ATOM 313 C ASN A 24 -9.822 1.192 4.452 1.00 0.00 C ATOM 314 O ASN A 24 -9.020 1.244 3.522 1.00 0.00 O ATOM 315 CB ASN A 24 -10.815 -1.073 4.416 1.00 0.00 C ATOM 316 CG ASN A 24 -11.986 -1.936 4.015 1.00 0.00 C ATOM 317 OD1 ASN A 24 -13.028 -1.945 4.675 1.00 0.00 O ATOM 318 ND2 ASN A 24 -11.829 -2.659 2.918 1.00 0.00 N ATOM 0 H ASN A 24 -11.220 0.575 2.226 1.00 0.00 H new ATOM 0 HA ASN A 24 -11.786 0.725 5.120 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -9.961 -1.308 3.781 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -10.526 -1.312 5.439 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -12.588 -3.255 2.587 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -10.949 -2.620 2.403 1.00 0.00 H new ATOM 325 N LYS A 25 -9.607 1.767 5.628 1.00 0.00 N ATOM 326 CA LYS A 25 -8.412 2.504 5.918 1.00 0.00 C ATOM 327 C LYS A 25 -7.290 1.526 6.224 1.00 0.00 C ATOM 328 O LYS A 25 -7.455 0.654 7.077 1.00 0.00 O ATOM 329 CB LYS A 25 -8.678 3.375 7.125 1.00 0.00 C ATOM 330 CG LYS A 25 -9.802 4.377 6.933 1.00 0.00 C ATOM 331 CD LYS A 25 -10.090 5.116 8.228 1.00 0.00 C ATOM 332 CE LYS A 25 -11.051 6.272 8.020 1.00 0.00 C ATOM 333 NZ LYS A 25 -12.390 5.813 7.558 1.00 0.00 N ATOM 0 H LYS A 25 -10.269 1.727 6.403 1.00 0.00 H new ATOM 0 HA LYS A 25 -8.123 3.123 5.069 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.917 2.736 7.975 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.765 3.914 7.379 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.531 5.090 6.154 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -10.701 3.862 6.595 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -10.510 4.422 8.956 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -9.156 5.491 8.647 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -11.160 6.824 8.953 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -10.633 6.963 7.288 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -13.024 6.632 7.462 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -12.296 5.338 6.638 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -12.787 5.148 8.252 1.00 0.00 H new ATOM 347 N TYR A 26 -6.163 1.646 5.538 1.00 0.00 N ATOM 348 CA TYR A 26 -5.071 0.738 5.771 1.00 0.00 C ATOM 349 C TYR A 26 -3.898 1.455 6.405 1.00 0.00 C ATOM 350 O TYR A 26 -3.198 2.249 5.776 1.00 0.00 O ATOM 351 CB TYR A 26 -4.673 0.050 4.477 1.00 0.00 C ATOM 352 CG TYR A 26 -5.808 -0.720 3.845 1.00 0.00 C ATOM 353 CD1 TYR A 26 -6.733 -1.393 4.627 1.00 0.00 C ATOM 354 CD2 TYR A 26 -5.948 -0.792 2.472 1.00 0.00 C ATOM 355 CE1 TYR A 26 -7.757 -2.113 4.061 1.00 0.00 C ATOM 356 CE2 TYR A 26 -6.970 -1.508 1.905 1.00 0.00 C ATOM 357 CZ TYR A 26 -7.873 -2.166 2.697 1.00 0.00 C ATOM 358 OH TYR A 26 -8.900 -2.874 2.118 1.00 0.00 O ATOM 0 H TYR A 26 -5.990 2.356 4.827 1.00 0.00 H new ATOM 0 HA TYR A 26 -5.399 -0.029 6.472 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -4.311 0.797 3.771 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -3.845 -0.631 4.674 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -6.647 -1.351 5.703 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -5.242 -0.277 1.837 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -8.466 -2.634 4.687 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -7.064 -1.553 0.830 1.00 0.00 H new ATOM 0 HH TYR A 26 -8.835 -2.806 1.143 1.00 0.00 H new ATOM 368 N GLU A 27 -3.712 1.163 7.670 1.00 0.00 N ATOM 369 CA GLU A 27 -2.648 1.756 8.459 1.00 0.00 C ATOM 370 C GLU A 27 -1.365 0.965 8.299 1.00 0.00 C ATOM 371 O GLU A 27 -0.270 1.470 8.540 1.00 0.00 O ATOM 372 CB GLU A 27 -3.071 1.798 9.916 1.00 0.00 C ATOM 373 CG GLU A 27 -4.411 2.480 10.148 1.00 0.00 C ATOM 374 CD GLU A 27 -4.693 2.722 11.612 1.00 0.00 C ATOM 375 OE1 GLU A 27 -3.907 3.448 12.253 1.00 0.00 O ATOM 376 OE2 GLU A 27 -5.696 2.189 12.127 1.00 0.00 O ATOM 0 H GLU A 27 -4.295 0.505 8.187 1.00 0.00 H new ATOM 0 HA GLU A 27 -2.462 2.772 8.109 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -3.122 0.779 10.299 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -2.305 2.317 10.492 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -4.427 3.431 9.616 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -5.206 1.865 9.725 1.00 0.00 H new ATOM 383 N SER A 28 -1.518 -0.264 7.863 1.00 0.00 N ATOM 384 CA SER A 28 -0.410 -1.144 7.621 1.00 0.00 C ATOM 385 C SER A 28 -0.542 -1.659 6.204 1.00 0.00 C ATOM 386 O SER A 28 -1.421 -1.210 5.465 1.00 0.00 O ATOM 387 CB SER A 28 -0.426 -2.295 8.622 1.00 0.00 C ATOM 388 OG SER A 28 -1.727 -2.851 8.743 1.00 0.00 O ATOM 0 H SER A 28 -2.428 -0.681 7.666 1.00 0.00 H new ATOM 0 HA SER A 28 0.538 -0.619 7.742 1.00 0.00 H new ATOM 0 HB2 SER A 28 0.274 -3.067 8.304 1.00 0.00 H new ATOM 0 HB3 SER A 28 -0.088 -1.939 9.595 1.00 0.00 H new ATOM 0 HG SER A 28 -1.709 -3.588 9.389 1.00 0.00 H new ATOM 394 N CYS A 29 0.294 -2.597 5.811 1.00 0.00 N ATOM 395 CA CYS A 29 0.194 -3.135 4.472 1.00 0.00 C ATOM 396 C CYS A 29 -1.088 -3.937 4.328 1.00 0.00 C ATOM 397 O CYS A 29 -1.689 -4.367 5.315 1.00 0.00 O ATOM 398 CB CYS A 29 1.393 -4.001 4.135 1.00 0.00 C ATOM 399 SG CYS A 29 2.991 -3.134 4.293 1.00 0.00 S ATOM 0 H CYS A 29 1.036 -2.996 6.386 1.00 0.00 H new ATOM 0 HA CYS A 29 0.176 -2.299 3.772 1.00 0.00 H new ATOM 0 HB2 CYS A 29 1.396 -4.873 4.790 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.289 -4.369 3.114 1.00 0.00 H new ATOM 404 N THR A 30 -1.498 -4.128 3.098 1.00 0.00 N ATOM 405 CA THR A 30 -2.712 -4.868 2.800 1.00 0.00 C ATOM 406 C THR A 30 -2.473 -5.803 1.628 1.00 0.00 C ATOM 407 O THR A 30 -1.472 -5.693 0.935 1.00 0.00 O ATOM 408 CB THR A 30 -3.866 -3.898 2.460 1.00 0.00 C ATOM 409 OG1 THR A 30 -5.078 -4.601 2.256 1.00 0.00 O ATOM 410 CG2 THR A 30 -3.602 -3.078 1.213 1.00 0.00 C ATOM 0 H THR A 30 -1.007 -3.779 2.275 1.00 0.00 H new ATOM 0 HA THR A 30 -2.987 -5.450 3.679 1.00 0.00 H new ATOM 0 HB THR A 30 -3.941 -3.229 3.317 1.00 0.00 H new ATOM 0 HG1 THR A 30 -5.809 -3.962 2.127 1.00 0.00 H new ATOM 0 HG21 THR A 30 -4.448 -2.416 1.027 1.00 0.00 H new ATOM 0 HG22 THR A 30 -2.700 -2.483 1.353 1.00 0.00 H new ATOM 0 HG23 THR A 30 -3.468 -3.744 0.361 1.00 0.00 H new ATOM 418 N SER A 31 -3.408 -6.692 1.391 1.00 0.00 N ATOM 419 CA SER A 31 -3.315 -7.605 0.277 1.00 0.00 C ATOM 420 C SER A 31 -4.551 -7.433 -0.600 1.00 0.00 C ATOM 421 O SER A 31 -4.966 -8.336 -1.330 1.00 0.00 O ATOM 422 CB SER A 31 -3.153 -9.035 0.785 1.00 0.00 C ATOM 423 OG SER A 31 -4.073 -9.319 1.830 1.00 0.00 O ATOM 0 H SER A 31 -4.248 -6.803 1.959 1.00 0.00 H new ATOM 0 HA SER A 31 -2.436 -7.386 -0.329 1.00 0.00 H new ATOM 0 HB2 SER A 31 -3.306 -9.735 -0.037 1.00 0.00 H new ATOM 0 HB3 SER A 31 -2.135 -9.182 1.144 1.00 0.00 H new ATOM 0 HG SER A 31 -3.947 -10.242 2.134 1.00 0.00 H new ATOM 429 N ALA A 32 -5.130 -6.237 -0.496 1.00 0.00 N ATOM 430 CA ALA A 32 -6.326 -5.858 -1.237 1.00 0.00 C ATOM 431 C ALA A 32 -6.054 -5.668 -2.714 1.00 0.00 C ATOM 432 O ALA A 32 -4.973 -5.237 -3.109 1.00 0.00 O ATOM 433 CB ALA A 32 -6.894 -4.562 -0.662 1.00 0.00 C ATOM 0 H ALA A 32 -4.776 -5.499 0.112 1.00 0.00 H new ATOM 0 HA ALA A 32 -7.043 -6.672 -1.134 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -7.789 -4.279 -1.217 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -7.150 -4.711 0.387 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -6.150 -3.770 -0.745 1.00 0.00 H new ATOM 439 N GLY A 33 -7.057 -5.966 -3.520 1.00 0.00 N ATOM 440 CA GLY A 33 -6.942 -5.800 -4.951 1.00 0.00 C ATOM 441 C GLY A 33 -6.072 -6.840 -5.624 1.00 0.00 C ATOM 442 O GLY A 33 -6.004 -6.875 -6.851 1.00 0.00 O ATOM 0 H GLY A 33 -7.959 -6.324 -3.205 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -7.938 -5.835 -5.392 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -6.535 -4.811 -5.160 1.00 0.00 H new ATOM 446 N ARG A 34 -5.396 -7.691 -4.852 1.00 0.00 N ATOM 447 CA ARG A 34 -4.545 -8.698 -5.463 1.00 0.00 C ATOM 448 C ARG A 34 -5.315 -9.995 -5.685 1.00 0.00 C ATOM 449 O ARG A 34 -6.535 -10.032 -5.524 1.00 0.00 O ATOM 450 CB ARG A 34 -3.295 -8.974 -4.637 1.00 0.00 C ATOM 451 CG ARG A 34 -2.559 -7.758 -4.118 1.00 0.00 C ATOM 452 CD ARG A 34 -1.207 -8.179 -3.555 1.00 0.00 C ATOM 453 NE ARG A 34 -0.463 -8.987 -4.491 1.00 0.00 N ATOM 454 CZ ARG A 34 -0.539 -10.277 -4.594 1.00 0.00 C ATOM 455 NH1 ARG A 34 -1.277 -10.964 -3.738 1.00 0.00 N ATOM 456 NH2 ARG A 34 0.133 -10.857 -5.562 1.00 0.00 N ATOM 0 H ARG A 34 -5.422 -7.702 -3.832 1.00 0.00 H new ATOM 0 HA ARG A 34 -4.227 -8.299 -6.426 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -3.576 -9.594 -3.786 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -2.605 -9.560 -5.244 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -2.420 -7.034 -4.921 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -3.149 -7.266 -3.345 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -0.627 -7.292 -3.300 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -1.356 -8.738 -2.631 1.00 0.00 H new ATOM 0 HE ARG A 34 0.175 -8.504 -5.123 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -1.785 -10.479 -2.999 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -1.338 -11.979 -3.817 1.00 0.00 H new ATOM 0 HH21 ARG A 34 0.692 -10.294 -6.203 1.00 0.00 H new ATOM 0 HH22 ARG A 34 0.096 -11.870 -5.672 1.00 0.00 H new ATOM 500 N LYS A 38 0.871 -11.809 -2.140 1.00 0.00 N ATOM 501 CA LYS A 38 1.715 -10.743 -1.644 1.00 0.00 C ATOM 502 C LYS A 38 0.911 -9.626 -0.999 1.00 0.00 C ATOM 503 O LYS A 38 -0.295 -9.507 -1.202 1.00 0.00 O ATOM 504 CB LYS A 38 2.535 -10.172 -2.782 1.00 0.00 C ATOM 505 CG LYS A 38 3.450 -11.195 -3.429 1.00 0.00 C ATOM 506 CD LYS A 38 2.849 -11.828 -4.662 1.00 0.00 C ATOM 507 CE LYS A 38 3.846 -12.732 -5.368 1.00 0.00 C ATOM 508 NZ LYS A 38 3.323 -13.207 -6.676 1.00 0.00 N ATOM 0 HA LYS A 38 2.365 -11.171 -0.881 1.00 0.00 H new ATOM 0 HB2 LYS A 38 1.863 -9.765 -3.538 1.00 0.00 H new ATOM 0 HB3 LYS A 38 3.135 -9.342 -2.409 1.00 0.00 H new ATOM 0 HG2 LYS A 38 4.391 -10.715 -3.696 1.00 0.00 H new ATOM 0 HG3 LYS A 38 3.684 -11.975 -2.704 1.00 0.00 H new ATOM 0 HD2 LYS A 38 1.968 -12.405 -4.383 1.00 0.00 H new ATOM 0 HD3 LYS A 38 2.516 -11.048 -5.347 1.00 0.00 H new ATOM 0 HE2 LYS A 38 4.780 -12.193 -5.523 1.00 0.00 H new ATOM 0 HE3 LYS A 38 4.074 -13.589 -4.734 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 4.029 -13.821 -7.130 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 2.444 -13.743 -6.525 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 3.129 -12.390 -7.290 1.00 0.00 H new ATOM 522 N MET A 39 1.593 -8.785 -0.239 1.00 0.00 N ATOM 523 CA MET A 39 0.964 -7.662 0.394 1.00 0.00 C ATOM 524 C MET A 39 1.596 -6.404 -0.177 1.00 0.00 C ATOM 525 O MET A 39 2.677 -6.461 -0.755 1.00 0.00 O ATOM 526 CB MET A 39 1.141 -7.714 1.911 1.00 0.00 C ATOM 527 CG MET A 39 0.796 -9.052 2.552 1.00 0.00 C ATOM 528 SD MET A 39 2.122 -10.265 2.401 1.00 0.00 S ATOM 529 CE MET A 39 1.444 -11.620 3.348 1.00 0.00 C ATOM 0 H MET A 39 2.592 -8.870 -0.051 1.00 0.00 H new ATOM 0 HA MET A 39 -0.109 -7.674 0.200 1.00 0.00 H new ATOM 0 HB2 MET A 39 2.176 -7.469 2.150 1.00 0.00 H new ATOM 0 HB3 MET A 39 0.519 -6.941 2.361 1.00 0.00 H new ATOM 0 HG2 MET A 39 0.571 -8.896 3.607 1.00 0.00 H new ATOM 0 HG3 MET A 39 -0.107 -9.449 2.089 1.00 0.00 H new ATOM 0 HE1 MET A 39 2.149 -12.451 3.350 1.00 0.00 H new ATOM 0 HE2 MET A 39 1.265 -11.294 4.373 1.00 0.00 H new ATOM 0 HE3 MET A 39 0.504 -11.942 2.900 1.00 0.00 H new ATOM 539 N TRP A 40 0.929 -5.278 -0.048 1.00 0.00 N ATOM 540 CA TRP A 40 1.446 -4.029 -0.588 1.00 0.00 C ATOM 541 C TRP A 40 1.040 -2.845 0.290 1.00 0.00 C ATOM 542 O TRP A 40 0.532 -3.018 1.395 1.00 0.00 O ATOM 543 CB TRP A 40 0.930 -3.814 -2.017 1.00 0.00 C ATOM 544 CG TRP A 40 -0.557 -3.777 -2.091 1.00 0.00 C ATOM 545 CD1 TRP A 40 -1.418 -4.825 -1.948 1.00 0.00 C ATOM 546 CD2 TRP A 40 -1.364 -2.618 -2.279 1.00 0.00 C ATOM 547 NE1 TRP A 40 -2.708 -4.384 -2.039 1.00 0.00 N ATOM 548 CE2 TRP A 40 -2.701 -3.034 -2.248 1.00 0.00 C ATOM 549 CE3 TRP A 40 -1.084 -1.270 -2.480 1.00 0.00 C ATOM 550 CZ2 TRP A 40 -3.754 -2.146 -2.398 1.00 0.00 C ATOM 551 CZ3 TRP A 40 -2.132 -0.387 -2.632 1.00 0.00 C ATOM 552 CH2 TRP A 40 -3.453 -0.830 -2.590 1.00 0.00 C ATOM 0 H TRP A 40 0.029 -5.196 0.424 1.00 0.00 H new ATOM 0 HA TRP A 40 2.534 -4.093 -0.604 1.00 0.00 H new ATOM 0 HB2 TRP A 40 1.333 -2.879 -2.408 1.00 0.00 H new ATOM 0 HB3 TRP A 40 1.302 -4.614 -2.658 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -1.124 -5.852 -1.787 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -3.541 -4.968 -1.963 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -0.063 -0.921 -2.516 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -4.779 -2.485 -2.364 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -1.927 0.662 -2.786 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -4.254 -0.116 -2.712 1.00 0.00 H new ATOM 563 N CYS A 41 1.263 -1.648 -0.223 1.00 0.00 N ATOM 564 CA CYS A 41 0.931 -0.416 0.476 1.00 0.00 C ATOM 565 C CYS A 41 0.748 0.700 -0.536 1.00 0.00 C ATOM 566 O CYS A 41 1.428 0.727 -1.562 1.00 0.00 O ATOM 567 CB CYS A 41 2.051 -0.042 1.450 1.00 0.00 C ATOM 568 SG CYS A 41 3.680 0.130 0.646 1.00 0.00 S ATOM 0 H CYS A 41 1.682 -1.501 -1.141 1.00 0.00 H new ATOM 0 HA CYS A 41 0.008 -0.562 1.038 1.00 0.00 H new ATOM 0 HB2 CYS A 41 1.796 0.896 1.943 1.00 0.00 H new ATOM 0 HB3 CYS A 41 2.116 -0.803 2.228 1.00 0.00 H new ATOM 573 N ALA A 42 -0.158 1.622 -0.261 1.00 0.00 N ATOM 574 CA ALA A 42 -0.374 2.724 -1.178 1.00 0.00 C ATOM 575 C ALA A 42 0.685 3.777 -0.961 1.00 0.00 C ATOM 576 O ALA A 42 1.142 3.985 0.164 1.00 0.00 O ATOM 577 CB ALA A 42 -1.748 3.343 -1.006 1.00 0.00 C ATOM 0 H ALA A 42 -0.745 1.630 0.573 1.00 0.00 H new ATOM 0 HA ALA A 42 -0.311 2.330 -2.192 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -1.868 4.165 -1.712 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -2.513 2.589 -1.193 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -1.852 3.721 0.011 1.00 0.00 H new ATOM 583 N THR A 43 1.072 4.443 -2.025 1.00 0.00 N ATOM 584 CA THR A 43 2.072 5.483 -1.936 1.00 0.00 C ATOM 585 C THR A 43 1.389 6.846 -1.932 1.00 0.00 C ATOM 586 O THR A 43 2.002 7.882 -2.195 1.00 0.00 O ATOM 587 CB THR A 43 3.070 5.328 -3.084 1.00 0.00 C ATOM 588 OG1 THR A 43 2.431 5.481 -4.338 1.00 0.00 O ATOM 589 CG2 THR A 43 3.733 3.969 -3.083 1.00 0.00 C ATOM 0 H THR A 43 0.709 4.283 -2.964 1.00 0.00 H new ATOM 0 HA THR A 43 2.632 5.399 -1.005 1.00 0.00 H new ATOM 0 HB THR A 43 3.820 6.105 -2.933 1.00 0.00 H new ATOM 0 HG1 THR A 43 2.944 5.008 -5.026 1.00 0.00 H new ATOM 0 HG21 THR A 43 4.433 3.905 -3.916 1.00 0.00 H new ATOM 0 HG22 THR A 43 4.270 3.827 -2.145 1.00 0.00 H new ATOM 0 HG23 THR A 43 2.974 3.194 -3.187 1.00 0.00 H new ATOM 597 N THR A 44 0.101 6.822 -1.603 1.00 0.00 N ATOM 598 CA THR A 44 -0.720 8.020 -1.523 1.00 0.00 C ATOM 599 C THR A 44 -1.668 7.898 -0.330 1.00 0.00 C ATOM 600 O THR A 44 -2.001 6.785 0.078 1.00 0.00 O ATOM 601 CB THR A 44 -1.517 8.212 -2.819 1.00 0.00 C ATOM 602 OG1 THR A 44 -2.256 7.043 -3.137 1.00 0.00 O ATOM 603 CG2 THR A 44 -0.649 8.541 -4.013 1.00 0.00 C ATOM 0 H THR A 44 -0.404 5.963 -1.383 1.00 0.00 H new ATOM 0 HA THR A 44 -0.077 8.890 -1.389 1.00 0.00 H new ATOM 0 HB THR A 44 -2.178 9.056 -2.625 1.00 0.00 H new ATOM 0 HG1 THR A 44 -3.215 7.235 -3.073 1.00 0.00 H new ATOM 0 HG21 THR A 44 -1.276 8.664 -4.896 1.00 0.00 H new ATOM 0 HG22 THR A 44 -0.105 9.466 -3.823 1.00 0.00 H new ATOM 0 HG23 THR A 44 0.060 7.731 -4.182 1.00 0.00 H new ATOM 611 N ALA A 45 -2.092 9.030 0.228 1.00 0.00 N ATOM 612 CA ALA A 45 -3.002 9.022 1.381 1.00 0.00 C ATOM 613 C ALA A 45 -4.323 8.341 1.038 1.00 0.00 C ATOM 614 O ALA A 45 -4.945 7.692 1.878 1.00 0.00 O ATOM 615 CB ALA A 45 -3.244 10.438 1.868 1.00 0.00 C ATOM 0 H ALA A 45 -1.825 9.960 -0.094 1.00 0.00 H new ATOM 0 HA ALA A 45 -2.531 8.450 2.180 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -3.920 10.418 2.723 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -2.296 10.888 2.165 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -3.690 11.027 1.067 1.00 0.00 H new ATOM 621 N ASN A 46 -4.725 8.465 -0.215 1.00 0.00 N ATOM 622 CA ASN A 46 -5.938 7.837 -0.704 1.00 0.00 C ATOM 623 C ASN A 46 -5.590 7.070 -1.967 1.00 0.00 C ATOM 624 O ASN A 46 -5.102 7.652 -2.940 1.00 0.00 O ATOM 625 CB ASN A 46 -7.036 8.869 -0.982 1.00 0.00 C ATOM 626 CG ASN A 46 -8.310 8.230 -1.481 1.00 0.00 C ATOM 627 OD1 ASN A 46 -8.394 7.793 -2.623 1.00 0.00 O ATOM 628 ND2 ASN A 46 -9.305 8.159 -0.615 1.00 0.00 N ATOM 0 H ASN A 46 -4.220 9.003 -0.920 1.00 0.00 H new ATOM 0 HA ASN A 46 -6.330 7.161 0.056 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -7.246 9.428 -0.070 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -6.679 9.587 -1.721 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -10.188 7.727 -0.887 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -9.190 8.536 0.326 1.00 0.00 H new ATOM 635 N TYR A 47 -5.787 5.765 -1.935 1.00 0.00 N ATOM 636 CA TYR A 47 -5.445 4.922 -3.073 1.00 0.00 C ATOM 637 C TYR A 47 -6.531 4.912 -4.143 1.00 0.00 C ATOM 638 O TYR A 47 -6.221 4.794 -5.318 1.00 0.00 O ATOM 639 CB TYR A 47 -5.145 3.500 -2.611 1.00 0.00 C ATOM 640 CG TYR A 47 -4.591 2.628 -3.715 1.00 0.00 C ATOM 641 CD1 TYR A 47 -3.240 2.647 -4.017 1.00 0.00 C ATOM 642 CD2 TYR A 47 -5.420 1.809 -4.468 1.00 0.00 C ATOM 643 CE1 TYR A 47 -2.731 1.873 -5.035 1.00 0.00 C ATOM 644 CE2 TYR A 47 -4.913 1.034 -5.494 1.00 0.00 C ATOM 645 CZ TYR A 47 -3.570 1.067 -5.771 1.00 0.00 C ATOM 646 OH TYR A 47 -3.065 0.311 -6.799 1.00 0.00 O ATOM 0 H TYR A 47 -6.180 5.264 -1.138 1.00 0.00 H new ATOM 0 HA TYR A 47 -4.552 5.351 -3.528 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -4.431 3.534 -1.788 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -6.058 3.049 -2.222 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -2.576 3.278 -3.445 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -6.477 1.777 -4.249 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -1.674 1.898 -5.256 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -5.571 0.405 -6.075 1.00 0.00 H new ATOM 0 HH TYR A 47 -2.092 0.240 -6.706 1.00 0.00 H new ATOM 656 N ASP A 48 -7.790 5.024 -3.740 1.00 0.00 N ATOM 657 CA ASP A 48 -8.909 5.018 -4.691 1.00 0.00 C ATOM 658 C ASP A 48 -8.720 6.043 -5.811 1.00 0.00 C ATOM 659 O ASP A 48 -9.068 5.789 -6.967 1.00 0.00 O ATOM 660 CB ASP A 48 -10.226 5.299 -3.972 1.00 0.00 C ATOM 661 CG ASP A 48 -10.671 4.151 -3.096 1.00 0.00 C ATOM 662 OD1 ASP A 48 -10.760 3.017 -3.603 1.00 0.00 O ATOM 663 OD2 ASP A 48 -10.957 4.387 -1.907 1.00 0.00 O ATOM 0 H ASP A 48 -8.068 5.120 -2.763 1.00 0.00 H new ATOM 0 HA ASP A 48 -8.935 4.024 -5.139 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -10.117 6.195 -3.361 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -11.000 5.508 -4.710 1.00 0.00 H new ATOM 668 N ASP A 49 -8.197 7.207 -5.460 1.00 0.00 N ATOM 669 CA ASP A 49 -7.986 8.284 -6.425 1.00 0.00 C ATOM 670 C ASP A 49 -6.751 8.082 -7.306 1.00 0.00 C ATOM 671 O ASP A 49 -6.862 7.812 -8.503 1.00 0.00 O ATOM 672 CB ASP A 49 -7.856 9.622 -5.700 1.00 0.00 C ATOM 673 CG ASP A 49 -9.189 10.249 -5.389 1.00 0.00 C ATOM 674 OD1 ASP A 49 -9.932 10.564 -6.337 1.00 0.00 O ATOM 675 OD2 ASP A 49 -9.495 10.440 -4.199 1.00 0.00 O ATOM 0 H ASP A 49 -7.908 7.435 -4.509 1.00 0.00 H new ATOM 0 HA ASP A 49 -8.859 8.276 -7.078 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -7.303 9.475 -4.772 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -7.272 10.307 -6.314 1.00 0.00 H new ATOM 680 N ASP A 50 -5.578 8.297 -6.712 1.00 0.00 N ATOM 681 CA ASP A 50 -4.303 8.225 -7.434 1.00 0.00 C ATOM 682 C ASP A 50 -3.864 6.814 -7.801 1.00 0.00 C ATOM 683 O ASP A 50 -3.037 6.657 -8.702 1.00 0.00 O ATOM 684 CB ASP A 50 -3.202 8.884 -6.610 1.00 0.00 C ATOM 685 CG ASP A 50 -3.363 10.381 -6.533 1.00 0.00 C ATOM 686 OD1 ASP A 50 -3.337 11.035 -7.593 1.00 0.00 O ATOM 687 OD2 ASP A 50 -3.522 10.905 -5.415 1.00 0.00 O ATOM 0 H ASP A 50 -5.482 8.525 -5.722 1.00 0.00 H new ATOM 0 HA ASP A 50 -4.470 8.753 -8.373 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -3.207 8.468 -5.603 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -2.232 8.647 -7.048 1.00 0.00 H new ATOM 692 N ARG A 51 -4.410 5.811 -7.121 1.00 0.00 N ATOM 693 CA ARG A 51 -4.087 4.412 -7.371 1.00 0.00 C ATOM 694 C ARG A 51 -2.609 4.152 -7.646 1.00 0.00 C ATOM 695 O ARG A 51 -2.245 3.532 -8.645 1.00 0.00 O ATOM 696 CB ARG A 51 -4.951 3.900 -8.497 1.00 0.00 C ATOM 697 CG ARG A 51 -6.411 4.120 -8.203 1.00 0.00 C ATOM 698 CD ARG A 51 -7.254 3.000 -8.743 1.00 0.00 C ATOM 699 NE ARG A 51 -7.347 3.041 -10.201 1.00 0.00 N ATOM 700 CZ ARG A 51 -8.043 3.968 -10.862 1.00 0.00 C ATOM 701 NH1 ARG A 51 -8.769 4.858 -10.200 1.00 0.00 N ATOM 702 NH2 ARG A 51 -8.026 3.999 -12.185 1.00 0.00 N ATOM 0 H ARG A 51 -5.093 5.948 -6.376 1.00 0.00 H new ATOM 0 HA ARG A 51 -4.299 3.864 -6.453 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -4.683 4.407 -9.424 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -4.764 2.837 -8.649 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -6.558 4.202 -7.126 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -6.734 5.064 -8.642 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -6.830 2.045 -8.433 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -8.254 3.059 -8.314 1.00 0.00 H new ATOM 0 HE ARG A 51 -6.856 2.327 -10.739 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -8.797 4.836 -9.181 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -9.299 5.565 -10.710 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -7.479 3.312 -12.704 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -8.560 4.710 -12.685 1.00 0.00 H new ATOM 716 N LYS A 52 -1.764 4.572 -6.717 1.00 0.00 N ATOM 717 CA LYS A 52 -0.333 4.331 -6.820 1.00 0.00 C ATOM 718 C LYS A 52 0.063 3.407 -5.691 1.00 0.00 C ATOM 719 O LYS A 52 -0.201 3.689 -4.521 1.00 0.00 O ATOM 720 CB LYS A 52 0.471 5.633 -6.790 1.00 0.00 C ATOM 721 CG LYS A 52 0.483 6.349 -8.134 1.00 0.00 C ATOM 722 CD LYS A 52 1.241 7.672 -8.088 1.00 0.00 C ATOM 723 CE LYS A 52 0.541 8.707 -7.223 1.00 0.00 C ATOM 724 NZ LYS A 52 1.257 10.014 -7.228 1.00 0.00 N ATOM 0 H LYS A 52 -2.046 5.083 -5.881 1.00 0.00 H new ATOM 0 HA LYS A 52 -0.108 3.866 -7.780 1.00 0.00 H new ATOM 0 HB2 LYS A 52 0.052 6.296 -6.034 1.00 0.00 H new ATOM 0 HB3 LYS A 52 1.496 5.415 -6.490 1.00 0.00 H new ATOM 0 HG2 LYS A 52 0.937 5.700 -8.883 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -0.543 6.533 -8.452 1.00 0.00 H new ATOM 0 HD2 LYS A 52 2.246 7.499 -7.703 1.00 0.00 H new ATOM 0 HD3 LYS A 52 1.350 8.061 -9.100 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -0.478 8.850 -7.582 1.00 0.00 H new ATOM 0 HE3 LYS A 52 0.469 8.337 -6.200 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 0.747 10.692 -6.626 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 2.221 9.883 -6.861 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 1.303 10.381 -8.200 1.00 0.00 H new ATOM 738 N TRP A 53 0.604 2.260 -6.048 1.00 0.00 N ATOM 739 CA TRP A 53 0.919 1.258 -5.055 1.00 0.00 C ATOM 740 C TRP A 53 2.305 0.646 -5.185 1.00 0.00 C ATOM 741 O TRP A 53 3.022 0.835 -6.172 1.00 0.00 O ATOM 742 CB TRP A 53 -0.125 0.167 -5.163 1.00 0.00 C ATOM 743 CG TRP A 53 -0.071 -0.601 -6.433 1.00 0.00 C ATOM 744 CD1 TRP A 53 -0.291 -0.173 -7.714 1.00 0.00 C ATOM 745 CD2 TRP A 53 0.227 -1.966 -6.509 1.00 0.00 C ATOM 746 NE1 TRP A 53 -0.141 -1.227 -8.583 1.00 0.00 N ATOM 747 CE2 TRP A 53 0.176 -2.347 -7.858 1.00 0.00 C ATOM 748 CE3 TRP A 53 0.528 -2.892 -5.536 1.00 0.00 C ATOM 749 CZ2 TRP A 53 0.426 -3.655 -8.257 1.00 0.00 C ATOM 750 CZ3 TRP A 53 0.776 -4.193 -5.921 1.00 0.00 C ATOM 751 CH2 TRP A 53 0.723 -4.566 -7.273 1.00 0.00 C ATOM 0 H TRP A 53 0.832 2.002 -7.008 1.00 0.00 H new ATOM 0 HA TRP A 53 0.915 1.753 -4.084 1.00 0.00 H new ATOM 0 HB2 TRP A 53 -0.002 -0.523 -4.328 1.00 0.00 H new ATOM 0 HB3 TRP A 53 -1.114 0.614 -5.063 1.00 0.00 H new ATOM 0 HD1 TRP A 53 -0.544 0.838 -7.998 1.00 0.00 H new ATOM 0 HE1 TRP A 53 -0.248 -1.184 -9.596 1.00 0.00 H new ATOM 0 HE3 TRP A 53 0.569 -2.606 -4.495 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 0.388 -3.943 -9.297 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 1.014 -4.934 -5.172 1.00 0.00 H new ATOM 0 HH2 TRP A 53 0.920 -5.592 -7.546 1.00 0.00 H new ATOM 762 N GLY A 54 2.634 -0.119 -4.156 1.00 0.00 N ATOM 763 CA GLY A 54 3.893 -0.829 -4.065 1.00 0.00 C ATOM 764 C GLY A 54 3.786 -1.911 -3.016 1.00 0.00 C ATOM 765 O GLY A 54 3.162 -1.698 -1.986 1.00 0.00 O ATOM 0 H GLY A 54 2.024 -0.264 -3.352 1.00 0.00 H new ATOM 0 HA2 GLY A 54 4.146 -1.267 -5.030 1.00 0.00 H new ATOM 0 HA3 GLY A 54 4.695 -0.137 -3.809 1.00 0.00 H new ATOM 769 N PHE A 55 4.385 -3.059 -3.275 1.00 0.00 N ATOM 770 CA PHE A 55 4.369 -4.187 -2.357 1.00 0.00 C ATOM 771 C PHE A 55 4.934 -3.804 -0.993 1.00 0.00 C ATOM 772 O PHE A 55 5.606 -2.781 -0.843 1.00 0.00 O ATOM 773 CB PHE A 55 5.166 -5.344 -2.955 1.00 0.00 C ATOM 774 CG PHE A 55 4.418 -6.155 -3.979 1.00 0.00 C ATOM 775 CD1 PHE A 55 3.053 -6.001 -4.157 1.00 0.00 C ATOM 776 CD2 PHE A 55 5.080 -7.107 -4.737 1.00 0.00 C ATOM 777 CE1 PHE A 55 2.369 -6.770 -5.079 1.00 0.00 C ATOM 778 CE2 PHE A 55 4.400 -7.882 -5.658 1.00 0.00 C ATOM 779 CZ PHE A 55 3.043 -7.717 -5.824 1.00 0.00 C ATOM 0 H PHE A 55 4.902 -3.238 -4.136 1.00 0.00 H new ATOM 0 HA PHE A 55 3.334 -4.495 -2.210 1.00 0.00 H new ATOM 0 HB2 PHE A 55 6.070 -4.946 -3.416 1.00 0.00 H new ATOM 0 HB3 PHE A 55 5.484 -6.005 -2.148 1.00 0.00 H new ATOM 0 HD1 PHE A 55 2.517 -5.271 -3.568 1.00 0.00 H new ATOM 0 HD2 PHE A 55 6.143 -7.246 -4.607 1.00 0.00 H new ATOM 0 HE1 PHE A 55 1.307 -6.630 -5.217 1.00 0.00 H new ATOM 0 HE2 PHE A 55 4.932 -8.615 -6.246 1.00 0.00 H new ATOM 0 HZ PHE A 55 2.507 -8.327 -6.536 1.00 0.00 H new ATOM 789 N CYS A 56 4.633 -4.617 0.003 1.00 0.00 N ATOM 790 CA CYS A 56 5.078 -4.353 1.359 1.00 0.00 C ATOM 791 C CYS A 56 6.544 -4.719 1.552 1.00 0.00 C ATOM 792 O CYS A 56 6.971 -5.823 1.212 1.00 0.00 O ATOM 793 CB CYS A 56 4.215 -5.137 2.346 1.00 0.00 C ATOM 794 SG CYS A 56 4.381 -4.597 4.080 1.00 0.00 S ATOM 0 H CYS A 56 4.081 -5.468 -0.102 1.00 0.00 H new ATOM 0 HA CYS A 56 4.974 -3.284 1.544 1.00 0.00 H new ATOM 0 HB2 CYS A 56 3.170 -5.048 2.048 1.00 0.00 H new ATOM 0 HB3 CYS A 56 4.476 -6.193 2.280 1.00 0.00 H new