USER MOD reduce.3.24.130724 H: found=0, std=0, add=348, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 350 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 25 TYR OH : rot 165:sc= -0.0422 USER MOD Set 1.2: A 29 THR OG1 : rot -131:sc= 0.959 USER MOD Set 1.3: A 31 THR OG1 : rot 170:sc= 0.832 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= 0.435 K(o=0.44,f=-6.7!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=-0.47) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN : amide:sc= -4.36! K(o=-4.4!,f=-0.7) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 108:sc= -0.0936 USER MOD Single : A 42 THR OG1 : rot 180:sc= 0.0281 USER MOD Single : A 43 THR OG1 : rot 112:sc= 0.242 USER MOD Single : A 44 TYR OH : rot 26:sc= 1.31 USER MOD Single : A 45 ASN : amide:sc= -5.29! K(o=-5.3!,f=-1.2) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 LYS NZ :NH3+ 169:sc= 0.142 (180deg=0.0521) USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 60 N VAL A 4 8.379 1.071 2.776 1.00 0.00 N ATOM 61 CA VAL A 4 7.927 0.678 1.444 1.00 0.00 C ATOM 62 C VAL A 4 9.115 0.123 0.661 1.00 0.00 C ATOM 63 O VAL A 4 10.249 0.562 0.859 1.00 0.00 O ATOM 64 CB VAL A 4 7.262 1.865 0.687 1.00 0.00 C ATOM 65 CG1 VAL A 4 6.860 1.458 -0.718 1.00 0.00 C ATOM 66 CG2 VAL A 4 6.038 2.374 1.445 1.00 0.00 C ATOM 0 HA VAL A 4 7.164 -0.094 1.544 1.00 0.00 H new ATOM 0 HB VAL A 4 7.997 2.667 0.622 1.00 0.00 H new ATOM 0 HG11 VAL A 4 6.398 2.306 -1.224 1.00 0.00 H new ATOM 0 HG12 VAL A 4 7.744 1.142 -1.272 1.00 0.00 H new ATOM 0 HG13 VAL A 4 6.149 0.633 -0.669 1.00 0.00 H new ATOM 0 HG21 VAL A 4 5.590 3.203 0.897 1.00 0.00 H new ATOM 0 HG22 VAL A 4 5.310 1.569 1.544 1.00 0.00 H new ATOM 0 HG23 VAL A 4 6.339 2.714 2.436 1.00 0.00 H new ATOM 76 N LYS A 5 8.873 -0.872 -0.189 1.00 0.00 N ATOM 77 CA LYS A 5 9.957 -1.492 -0.940 1.00 0.00 C ATOM 78 C LYS A 5 9.837 -1.323 -2.454 1.00 0.00 C ATOM 79 O LYS A 5 10.466 -0.442 -3.038 1.00 0.00 O ATOM 80 CB LYS A 5 10.037 -2.984 -0.604 1.00 0.00 C ATOM 81 CG LYS A 5 11.136 -3.350 0.382 1.00 0.00 C ATOM 82 CD LYS A 5 12.517 -2.965 -0.137 1.00 0.00 C ATOM 83 CE LYS A 5 13.595 -3.145 0.922 1.00 0.00 C ATOM 84 NZ LYS A 5 14.921 -2.685 0.435 1.00 0.00 N ATOM 0 H LYS A 5 7.948 -1.261 -0.372 1.00 0.00 H new ATOM 0 HA LYS A 5 10.867 -0.974 -0.637 1.00 0.00 H new ATOM 0 HB2 LYS A 5 9.078 -3.303 -0.195 1.00 0.00 H new ATOM 0 HB3 LYS A 5 10.193 -3.544 -1.526 1.00 0.00 H new ATOM 0 HG2 LYS A 5 10.953 -2.849 1.332 1.00 0.00 H new ATOM 0 HG3 LYS A 5 11.107 -4.422 0.576 1.00 0.00 H new ATOM 0 HD2 LYS A 5 12.759 -3.574 -1.008 1.00 0.00 H new ATOM 0 HD3 LYS A 5 12.503 -1.926 -0.468 1.00 0.00 H new ATOM 0 HE2 LYS A 5 13.322 -2.588 1.818 1.00 0.00 H new ATOM 0 HE3 LYS A 5 13.655 -4.196 1.206 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 15.632 -2.822 1.182 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 15.192 -3.234 -0.406 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 14.869 -1.676 0.188 1.00 0.00 H new ATOM 98 N TYR A 6 9.084 -2.214 -3.093 1.00 0.00 N ATOM 99 CA TYR A 6 8.950 -2.194 -4.548 1.00 0.00 C ATOM 100 C TYR A 6 7.649 -1.539 -4.994 1.00 0.00 C ATOM 101 O TYR A 6 6.708 -1.418 -4.216 1.00 0.00 O ATOM 102 CB TYR A 6 9.053 -3.620 -5.111 1.00 0.00 C ATOM 103 CG TYR A 6 10.240 -4.400 -4.566 1.00 0.00 C ATOM 104 CD1 TYR A 6 10.177 -5.036 -3.328 1.00 0.00 C ATOM 105 CD2 TYR A 6 11.432 -4.480 -5.278 1.00 0.00 C ATOM 106 CE1 TYR A 6 11.260 -5.724 -2.823 1.00 0.00 C ATOM 107 CE2 TYR A 6 12.516 -5.171 -4.778 1.00 0.00 C ATOM 108 CZ TYR A 6 12.426 -5.790 -3.552 1.00 0.00 C ATOM 109 OH TYR A 6 13.507 -6.474 -3.054 1.00 0.00 O ATOM 0 H TYR A 6 8.559 -2.956 -2.630 1.00 0.00 H new ATOM 0 HA TYR A 6 9.768 -1.592 -4.944 1.00 0.00 H new ATOM 0 HB2 TYR A 6 8.135 -4.161 -4.880 1.00 0.00 H new ATOM 0 HB3 TYR A 6 9.129 -3.569 -6.197 1.00 0.00 H new ATOM 0 HD1 TYR A 6 9.264 -4.989 -2.754 1.00 0.00 H new ATOM 0 HD2 TYR A 6 11.510 -3.993 -6.239 1.00 0.00 H new ATOM 0 HE1 TYR A 6 11.194 -6.209 -1.860 1.00 0.00 H new ATOM 0 HE2 TYR A 6 13.432 -5.226 -5.347 1.00 0.00 H new ATOM 0 HH TYR A 6 14.248 -6.424 -3.693 1.00 0.00 H new ATOM 119 N GLY A 7 7.619 -1.120 -6.251 1.00 0.00 N ATOM 120 CA GLY A 7 6.455 -0.463 -6.815 1.00 0.00 C ATOM 121 C GLY A 7 6.834 0.871 -7.404 1.00 0.00 C ATOM 122 O GLY A 7 7.977 1.059 -7.827 1.00 0.00 O ATOM 0 H GLY A 7 8.397 -1.226 -6.903 1.00 0.00 H new ATOM 0 HA2 GLY A 7 6.012 -1.094 -7.585 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.699 -0.324 -6.042 1.00 0.00 H new ATOM 126 N ASN A 8 5.903 1.807 -7.443 1.00 0.00 N ATOM 127 CA ASN A 8 6.212 3.121 -8.001 1.00 0.00 C ATOM 128 C ASN A 8 6.224 4.207 -6.922 1.00 0.00 C ATOM 129 O ASN A 8 6.235 5.400 -7.224 1.00 0.00 O ATOM 130 CB ASN A 8 5.258 3.496 -9.151 1.00 0.00 C ATOM 131 CG ASN A 8 3.827 3.754 -8.707 1.00 0.00 C ATOM 132 OD1 ASN A 8 3.315 3.106 -7.794 1.00 0.00 O ATOM 133 ND2 ASN A 8 3.152 4.671 -9.396 1.00 0.00 N ATOM 0 H ASN A 8 4.947 1.692 -7.105 1.00 0.00 H new ATOM 0 HA ASN A 8 7.217 3.056 -8.417 1.00 0.00 H new ATOM 0 HB2 ASN A 8 5.639 4.387 -9.650 1.00 0.00 H new ATOM 0 HB3 ASN A 8 5.260 2.693 -9.888 1.00 0.00 H new ATOM 0 HD21 ASN A 8 2.174 4.858 -9.174 1.00 0.00 H new ATOM 0 HD22 ASN A 8 3.613 5.187 -10.146 1.00 0.00 H new ATOM 184 N TYR A 13 7.110 6.157 3.240 1.00 0.00 N ATOM 185 CA TYR A 13 6.292 5.720 4.359 1.00 0.00 C ATOM 186 C TYR A 13 4.932 5.217 3.881 1.00 0.00 C ATOM 187 O TYR A 13 4.420 5.671 2.859 1.00 0.00 O ATOM 188 CB TYR A 13 6.061 6.882 5.325 1.00 0.00 C ATOM 189 CG TYR A 13 6.994 6.899 6.494 1.00 0.00 C ATOM 190 CD1 TYR A 13 7.054 5.830 7.367 1.00 0.00 C ATOM 191 CD2 TYR A 13 7.805 7.993 6.733 1.00 0.00 C ATOM 192 CE1 TYR A 13 7.898 5.846 8.448 1.00 0.00 C ATOM 193 CE2 TYR A 13 8.656 8.020 7.811 1.00 0.00 C ATOM 194 CZ TYR A 13 8.701 6.946 8.670 1.00 0.00 C ATOM 195 OH TYR A 13 9.547 6.970 9.752 1.00 0.00 O ATOM 0 HA TYR A 13 6.823 4.910 4.859 1.00 0.00 H new ATOM 0 HB2 TYR A 13 6.163 7.820 4.779 1.00 0.00 H new ATOM 0 HB3 TYR A 13 5.036 6.837 5.693 1.00 0.00 H new ATOM 0 HD1 TYR A 13 6.426 4.968 7.196 1.00 0.00 H new ATOM 0 HD2 TYR A 13 7.769 8.839 6.062 1.00 0.00 H new ATOM 0 HE1 TYR A 13 7.934 5.003 9.122 1.00 0.00 H new ATOM 0 HE2 TYR A 13 9.286 8.880 7.983 1.00 0.00 H new ATOM 0 HH TYR A 13 10.042 7.816 9.762 1.00 0.00 H new ATOM 205 N CYS A 14 4.330 4.318 4.651 1.00 0.00 N ATOM 206 CA CYS A 14 3.004 3.810 4.334 1.00 0.00 C ATOM 207 C CYS A 14 1.974 4.754 4.927 1.00 0.00 C ATOM 208 O CYS A 14 2.027 5.054 6.118 1.00 0.00 O ATOM 209 CB CYS A 14 2.805 2.402 4.892 1.00 0.00 C ATOM 210 SG CYS A 14 3.706 1.097 3.995 1.00 0.00 S ATOM 0 H CYS A 14 4.740 3.927 5.499 1.00 0.00 H new ATOM 0 HA CYS A 14 2.890 3.755 3.251 1.00 0.00 H new ATOM 0 HB2 CYS A 14 3.120 2.391 5.936 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.741 2.166 4.877 1.00 0.00 H new ATOM 215 N LYS A 15 1.064 5.243 4.103 1.00 0.00 N ATOM 216 CA LYS A 15 0.054 6.184 4.570 1.00 0.00 C ATOM 217 C LYS A 15 -1.135 5.455 5.182 1.00 0.00 C ATOM 218 O LYS A 15 -1.855 4.729 4.496 1.00 0.00 O ATOM 219 CB LYS A 15 -0.413 7.085 3.422 1.00 0.00 C ATOM 220 CG LYS A 15 -0.607 8.544 3.822 1.00 0.00 C ATOM 221 CD LYS A 15 -1.736 8.720 4.826 1.00 0.00 C ATOM 222 CE LYS A 15 -1.823 10.160 5.313 1.00 0.00 C ATOM 223 NZ LYS A 15 -2.978 10.374 6.225 1.00 0.00 N ATOM 0 H LYS A 15 1.001 5.008 3.113 1.00 0.00 H new ATOM 0 HA LYS A 15 0.508 6.805 5.343 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.316 7.034 2.613 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -1.353 6.698 3.029 1.00 0.00 H new ATOM 0 HG2 LYS A 15 0.319 8.928 4.249 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -0.818 9.138 2.933 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -2.682 8.431 4.368 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -1.577 8.055 5.675 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -0.900 10.424 5.830 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -1.910 10.827 4.456 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -2.999 11.367 6.532 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -3.862 10.148 5.725 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -2.883 9.757 7.057 1.00 0.00 H new ATOM 237 N PHE A 16 -1.337 5.668 6.474 1.00 0.00 N ATOM 238 CA PHE A 16 -2.439 5.052 7.191 1.00 0.00 C ATOM 239 C PHE A 16 -3.326 6.119 7.816 1.00 0.00 C ATOM 240 O PHE A 16 -2.839 7.004 8.517 1.00 0.00 O ATOM 241 CB PHE A 16 -1.922 4.131 8.290 1.00 0.00 C ATOM 242 CG PHE A 16 -1.056 3.013 7.797 1.00 0.00 C ATOM 243 CD1 PHE A 16 -1.517 2.128 6.840 1.00 0.00 C ATOM 244 CD2 PHE A 16 0.214 2.840 8.309 1.00 0.00 C ATOM 245 CE1 PHE A 16 -0.725 1.085 6.402 1.00 0.00 C ATOM 246 CE2 PHE A 16 1.014 1.806 7.878 1.00 0.00 C ATOM 247 CZ PHE A 16 0.549 0.919 6.922 1.00 0.00 C ATOM 0 H PHE A 16 -0.746 6.268 7.049 1.00 0.00 H new ATOM 0 HA PHE A 16 -3.017 4.467 6.475 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -1.357 4.724 9.009 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -2.773 3.708 8.824 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -2.508 2.254 6.430 1.00 0.00 H new ATOM 0 HD2 PHE A 16 0.585 3.525 9.057 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -1.098 0.400 5.655 1.00 0.00 H new ATOM 0 HE2 PHE A 16 2.007 1.686 8.286 1.00 0.00 H new ATOM 0 HZ PHE A 16 1.173 0.105 6.584 1.00 0.00 H new ATOM 257 N PRO A 17 -4.639 6.048 7.575 1.00 0.00 N ATOM 258 CA PRO A 17 -5.255 5.019 6.750 1.00 0.00 C ATOM 259 C PRO A 17 -5.407 5.453 5.292 1.00 0.00 C ATOM 260 O PRO A 17 -5.831 6.577 5.013 1.00 0.00 O ATOM 261 CB PRO A 17 -6.628 4.856 7.402 1.00 0.00 C ATOM 262 CG PRO A 17 -6.896 6.139 8.150 1.00 0.00 C ATOM 263 CD PRO A 17 -5.642 6.978 8.093 1.00 0.00 C ATOM 0 HA PRO A 17 -4.662 4.106 6.709 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -7.397 4.676 6.650 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -6.638 4.002 8.079 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -7.734 6.674 7.703 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -7.168 5.928 9.184 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.765 7.842 7.440 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -5.368 7.359 9.077 1.00 0.00 H new ATOM 271 N PHE A 18 -5.077 4.569 4.358 1.00 0.00 N ATOM 272 CA PHE A 18 -5.207 4.907 2.947 1.00 0.00 C ATOM 273 C PHE A 18 -6.557 4.431 2.420 1.00 0.00 C ATOM 274 O PHE A 18 -7.135 3.484 2.951 1.00 0.00 O ATOM 275 CB PHE A 18 -4.031 4.346 2.130 1.00 0.00 C ATOM 276 CG PHE A 18 -3.976 2.845 2.013 1.00 0.00 C ATOM 277 CD1 PHE A 18 -4.729 2.181 1.058 1.00 0.00 C ATOM 278 CD2 PHE A 18 -3.158 2.102 2.848 1.00 0.00 C ATOM 279 CE1 PHE A 18 -4.667 0.807 0.935 1.00 0.00 C ATOM 280 CE2 PHE A 18 -3.094 0.726 2.735 1.00 0.00 C ATOM 281 CZ PHE A 18 -3.847 0.074 1.776 1.00 0.00 C ATOM 0 H PHE A 18 -4.724 3.631 4.547 1.00 0.00 H new ATOM 0 HA PHE A 18 -5.170 5.991 2.837 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -4.075 4.769 1.126 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -3.101 4.692 2.581 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -5.373 2.746 0.401 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -2.563 2.604 3.597 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -5.258 0.305 0.183 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -2.455 0.160 3.396 1.00 0.00 H new ATOM 0 HZ PHE A 18 -3.796 -1.001 1.683 1.00 0.00 H new ATOM 291 N LEU A 19 -7.075 5.111 1.407 1.00 0.00 N ATOM 292 CA LEU A 19 -8.380 4.785 0.845 1.00 0.00 C ATOM 293 C LEU A 19 -8.299 3.775 -0.295 1.00 0.00 C ATOM 294 O LEU A 19 -7.723 4.058 -1.347 1.00 0.00 O ATOM 295 CB LEU A 19 -9.044 6.059 0.328 1.00 0.00 C ATOM 296 CG LEU A 19 -10.498 5.904 -0.110 1.00 0.00 C ATOM 297 CD1 LEU A 19 -11.387 5.656 1.095 1.00 0.00 C ATOM 298 CD2 LEU A 19 -10.961 7.134 -0.876 1.00 0.00 C ATOM 0 H LEU A 19 -6.609 5.897 0.954 1.00 0.00 H new ATOM 0 HA LEU A 19 -8.966 4.333 1.645 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -8.996 6.817 1.110 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -8.465 6.434 -0.516 1.00 0.00 H new ATOM 0 HG LEU A 19 -10.570 5.044 -0.775 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -12.421 5.547 0.768 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -11.069 4.744 1.601 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -11.311 6.498 1.783 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -12.000 7.004 -1.179 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -10.877 8.013 -0.237 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -10.339 7.267 -1.761 1.00 0.00 H new ATOM 310 N PHE A 20 -8.918 2.618 -0.093 1.00 0.00 N ATOM 311 CA PHE A 20 -8.962 1.582 -1.114 1.00 0.00 C ATOM 312 C PHE A 20 -10.408 1.160 -1.342 1.00 0.00 C ATOM 313 O PHE A 20 -10.979 0.433 -0.529 1.00 0.00 O ATOM 314 CB PHE A 20 -8.165 0.357 -0.694 1.00 0.00 C ATOM 315 CG PHE A 20 -7.853 -0.578 -1.822 1.00 0.00 C ATOM 316 CD1 PHE A 20 -7.193 -0.149 -2.960 1.00 0.00 C ATOM 317 CD2 PHE A 20 -8.217 -1.907 -1.722 1.00 0.00 C ATOM 318 CE1 PHE A 20 -6.907 -1.040 -3.980 1.00 0.00 C ATOM 319 CE2 PHE A 20 -7.936 -2.799 -2.734 1.00 0.00 C ATOM 320 CZ PHE A 20 -7.278 -2.366 -3.866 1.00 0.00 C ATOM 0 H PHE A 20 -9.398 2.374 0.773 1.00 0.00 H new ATOM 0 HA PHE A 20 -8.527 1.990 -2.026 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -7.231 0.682 -0.235 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -8.724 -0.184 0.070 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -6.900 0.886 -3.053 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -8.730 -2.252 -0.837 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -6.393 -0.698 -4.866 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -8.230 -3.834 -2.641 1.00 0.00 H new ATOM 0 HZ PHE A 20 -7.053 -3.061 -4.661 1.00 0.00 H new ATOM 330 N ASN A 21 -10.990 1.613 -2.446 1.00 0.00 N ATOM 331 CA ASN A 21 -12.373 1.280 -2.802 1.00 0.00 C ATOM 332 C ASN A 21 -13.358 1.634 -1.692 1.00 0.00 C ATOM 333 O ASN A 21 -14.386 0.972 -1.529 1.00 0.00 O ATOM 334 CB ASN A 21 -12.496 -0.207 -3.148 1.00 0.00 C ATOM 335 CG ASN A 21 -11.913 -0.539 -4.505 1.00 0.00 C ATOM 336 OD1 ASN A 21 -10.746 -0.260 -4.777 1.00 0.00 O ATOM 337 ND2 ASN A 21 -12.724 -1.135 -5.368 1.00 0.00 N ATOM 0 H ASN A 21 -10.523 2.219 -3.120 1.00 0.00 H new ATOM 0 HA ASN A 21 -12.628 1.880 -3.675 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -11.989 -0.797 -2.385 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -13.547 -0.495 -3.128 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -12.387 -1.380 -6.299 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -13.685 -1.348 -5.101 1.00 0.00 H new ATOM 344 N GLY A 22 -13.057 2.685 -0.940 1.00 0.00 N ATOM 345 CA GLY A 22 -13.950 3.102 0.124 1.00 0.00 C ATOM 346 C GLY A 22 -13.570 2.572 1.491 1.00 0.00 C ATOM 347 O GLY A 22 -14.256 2.853 2.472 1.00 0.00 O ATOM 0 H GLY A 22 -12.216 3.253 -1.046 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -13.971 4.191 0.161 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -14.961 2.772 -0.114 1.00 0.00 H new ATOM 351 N LYS A 23 -12.487 1.818 1.576 1.00 0.00 N ATOM 352 CA LYS A 23 -12.054 1.279 2.857 1.00 0.00 C ATOM 353 C LYS A 23 -10.682 1.819 3.226 1.00 0.00 C ATOM 354 O LYS A 23 -9.731 1.696 2.456 1.00 0.00 O ATOM 355 CB LYS A 23 -12.022 -0.254 2.819 1.00 0.00 C ATOM 356 CG LYS A 23 -11.712 -0.883 4.175 1.00 0.00 C ATOM 357 CD LYS A 23 -11.626 -2.397 4.086 1.00 0.00 C ATOM 358 CE LYS A 23 -11.275 -3.024 5.435 1.00 0.00 C ATOM 359 NZ LYS A 23 -11.174 -4.509 5.351 1.00 0.00 N ATOM 0 H LYS A 23 -11.896 1.566 0.784 1.00 0.00 H new ATOM 0 HA LYS A 23 -12.771 1.593 3.615 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -12.985 -0.622 2.467 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -11.273 -0.578 2.096 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -10.770 -0.487 4.553 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -12.485 -0.604 4.891 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -12.578 -2.796 3.736 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -10.874 -2.676 3.348 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -10.329 -2.616 5.789 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -12.034 -2.753 6.169 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -10.935 -4.894 6.287 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -12.085 -4.902 5.038 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -10.432 -4.769 4.670 1.00 0.00 H new ATOM 373 N GLU A 24 -10.583 2.415 4.404 1.00 0.00 N ATOM 374 CA GLU A 24 -9.321 2.965 4.867 1.00 0.00 C ATOM 375 C GLU A 24 -8.566 1.931 5.688 1.00 0.00 C ATOM 376 O GLU A 24 -9.017 1.522 6.760 1.00 0.00 O ATOM 377 CB GLU A 24 -9.561 4.229 5.688 1.00 0.00 C ATOM 378 CG GLU A 24 -10.264 5.340 4.929 1.00 0.00 C ATOM 379 CD GLU A 24 -10.390 6.603 5.746 1.00 0.00 C ATOM 380 OE1 GLU A 24 -9.958 6.601 6.914 1.00 0.00 O ATOM 381 OE2 GLU A 24 -10.932 7.598 5.231 1.00 0.00 O ATOM 0 H GLU A 24 -11.360 2.530 5.055 1.00 0.00 H new ATOM 0 HA GLU A 24 -8.716 3.228 4.000 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -10.154 3.972 6.565 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -8.603 4.601 6.050 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -9.713 5.556 4.013 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -11.257 5.002 4.632 1.00 0.00 H new ATOM 388 N TYR A 25 -7.420 1.507 5.174 1.00 0.00 N ATOM 389 CA TYR A 25 -6.601 0.504 5.845 1.00 0.00 C ATOM 390 C TYR A 25 -5.637 1.128 6.828 1.00 0.00 C ATOM 391 O TYR A 25 -4.920 2.075 6.505 1.00 0.00 O ATOM 392 CB TYR A 25 -5.828 -0.319 4.825 1.00 0.00 C ATOM 393 CG TYR A 25 -6.721 -1.182 3.984 1.00 0.00 C ATOM 394 CD1 TYR A 25 -7.264 -2.353 4.486 1.00 0.00 C ATOM 395 CD2 TYR A 25 -7.040 -0.804 2.694 1.00 0.00 C ATOM 396 CE1 TYR A 25 -8.105 -3.129 3.710 1.00 0.00 C ATOM 397 CE2 TYR A 25 -7.879 -1.572 1.912 1.00 0.00 C ATOM 398 CZ TYR A 25 -8.408 -2.734 2.424 1.00 0.00 C ATOM 399 OH TYR A 25 -9.241 -3.508 1.651 1.00 0.00 O ATOM 0 H TYR A 25 -7.034 1.843 4.291 1.00 0.00 H new ATOM 0 HA TYR A 25 -7.278 -0.144 6.401 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -5.261 0.350 4.178 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -5.105 -0.948 5.344 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -7.028 -2.663 5.493 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -6.626 0.108 2.290 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -8.523 -4.041 4.110 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -8.118 -1.263 0.905 1.00 0.00 H new ATOM 0 HH TYR A 25 -9.544 -2.990 0.877 1.00 0.00 H new ATOM 409 N ASN A 26 -5.611 0.568 8.026 1.00 0.00 N ATOM 410 CA ASN A 26 -4.717 1.044 9.072 1.00 0.00 C ATOM 411 C ASN A 26 -3.429 0.237 9.025 1.00 0.00 C ATOM 412 O ASN A 26 -2.464 0.531 9.734 1.00 0.00 O ATOM 413 CB ASN A 26 -5.353 0.911 10.467 1.00 0.00 C ATOM 414 CG ASN A 26 -6.624 1.726 10.654 1.00 0.00 C ATOM 415 OD1 ASN A 26 -7.137 1.832 11.765 1.00 0.00 O ATOM 416 ND2 ASN A 26 -7.151 2.288 9.580 1.00 0.00 N ATOM 0 H ASN A 26 -6.200 -0.219 8.300 1.00 0.00 H new ATOM 0 HA ASN A 26 -4.515 2.101 8.896 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -5.578 -0.139 10.653 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -4.624 1.218 11.217 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -8.011 2.831 9.658 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -6.698 2.179 8.673 1.00 0.00 H new ATOM 423 N SER A 27 -3.435 -0.787 8.182 1.00 0.00 N ATOM 424 CA SER A 27 -2.293 -1.666 8.010 1.00 0.00 C ATOM 425 C SER A 27 -2.215 -2.147 6.567 1.00 0.00 C ATOM 426 O SER A 27 -3.148 -1.942 5.787 1.00 0.00 O ATOM 427 CB SER A 27 -2.405 -2.857 8.963 1.00 0.00 C ATOM 428 OG SER A 27 -3.713 -3.414 8.936 1.00 0.00 O ATOM 0 H SER A 27 -4.235 -1.030 7.598 1.00 0.00 H new ATOM 0 HA SER A 27 -1.382 -1.115 8.242 1.00 0.00 H new ATOM 0 HB2 SER A 27 -1.676 -3.619 8.685 1.00 0.00 H new ATOM 0 HB3 SER A 27 -2.163 -2.539 9.977 1.00 0.00 H new ATOM 0 HG SER A 27 -3.757 -4.175 9.552 1.00 0.00 H new ATOM 434 N CYS A 28 -1.107 -2.782 6.212 1.00 0.00 N ATOM 435 CA CYS A 28 -0.918 -3.294 4.857 1.00 0.00 C ATOM 436 C CYS A 28 -1.882 -4.439 4.577 1.00 0.00 C ATOM 437 O CYS A 28 -2.154 -5.259 5.454 1.00 0.00 O ATOM 438 CB CYS A 28 0.521 -3.773 4.659 1.00 0.00 C ATOM 439 SG CYS A 28 1.774 -2.489 4.954 1.00 0.00 S ATOM 0 H CYS A 28 -0.324 -2.956 6.842 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.121 -2.482 4.159 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.710 -4.611 5.330 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.632 -4.148 3.641 1.00 0.00 H new ATOM 444 N THR A 29 -2.404 -4.491 3.362 1.00 0.00 N ATOM 445 CA THR A 29 -3.341 -5.533 2.979 1.00 0.00 C ATOM 446 C THR A 29 -2.921 -6.169 1.657 1.00 0.00 C ATOM 447 O THR A 29 -2.101 -5.607 0.932 1.00 0.00 O ATOM 448 CB THR A 29 -4.762 -4.943 2.876 1.00 0.00 C ATOM 449 OG1 THR A 29 -5.720 -5.959 2.632 1.00 0.00 O ATOM 450 CG2 THR A 29 -4.923 -3.894 1.788 1.00 0.00 C ATOM 0 H THR A 29 -2.193 -3.821 2.622 1.00 0.00 H new ATOM 0 HA THR A 29 -3.340 -6.311 3.742 1.00 0.00 H new ATOM 0 HB THR A 29 -4.926 -4.462 3.840 1.00 0.00 H new ATOM 0 HG1 THR A 29 -6.299 -5.691 1.888 1.00 0.00 H new ATOM 0 HG21 THR A 29 -5.951 -3.530 1.782 1.00 0.00 H new ATOM 0 HG22 THR A 29 -4.245 -3.063 1.981 1.00 0.00 H new ATOM 0 HG23 THR A 29 -4.689 -4.336 0.819 1.00 0.00 H new ATOM 458 N ASP A 30 -3.501 -7.327 1.340 1.00 0.00 N ATOM 459 CA ASP A 30 -3.202 -8.016 0.087 1.00 0.00 C ATOM 460 C ASP A 30 -4.377 -7.857 -0.860 1.00 0.00 C ATOM 461 O ASP A 30 -4.415 -8.466 -1.931 1.00 0.00 O ATOM 462 CB ASP A 30 -2.927 -9.500 0.285 1.00 0.00 C ATOM 463 CG ASP A 30 -2.696 -9.902 1.720 1.00 0.00 C ATOM 464 OD1 ASP A 30 -1.645 -9.545 2.277 1.00 0.00 O ATOM 465 OD2 ASP A 30 -3.577 -10.572 2.296 1.00 0.00 O ATOM 0 H ASP A 30 -4.179 -7.806 1.933 1.00 0.00 H new ATOM 0 HA ASP A 30 -2.299 -7.565 -0.324 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -3.769 -10.069 -0.109 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -2.052 -9.777 -0.303 1.00 0.00 H new ATOM 470 N THR A 31 -5.340 -7.044 -0.447 1.00 0.00 N ATOM 471 CA THR A 31 -6.533 -6.797 -1.239 1.00 0.00 C ATOM 472 C THR A 31 -6.153 -6.174 -2.575 1.00 0.00 C ATOM 473 O THR A 31 -5.329 -5.260 -2.633 1.00 0.00 O ATOM 474 CB THR A 31 -7.476 -5.860 -0.489 1.00 0.00 C ATOM 475 OG1 THR A 31 -7.700 -6.309 0.837 1.00 0.00 O ATOM 476 CG2 THR A 31 -8.825 -5.714 -1.151 1.00 0.00 C ATOM 0 H THR A 31 -5.315 -6.541 0.440 1.00 0.00 H new ATOM 0 HA THR A 31 -7.037 -7.747 -1.416 1.00 0.00 H new ATOM 0 HB THR A 31 -6.973 -4.893 -0.495 1.00 0.00 H new ATOM 0 HG1 THR A 31 -8.177 -5.617 1.341 1.00 0.00 H new ATOM 0 HG21 THR A 31 -9.446 -5.035 -0.566 1.00 0.00 H new ATOM 0 HG22 THR A 31 -8.695 -5.313 -2.156 1.00 0.00 H new ATOM 0 HG23 THR A 31 -9.309 -6.689 -1.209 1.00 0.00 H new ATOM 484 N GLY A 32 -6.744 -6.678 -3.644 1.00 0.00 N ATOM 485 CA GLY A 32 -6.444 -6.171 -4.961 1.00 0.00 C ATOM 486 C GLY A 32 -5.312 -6.942 -5.601 1.00 0.00 C ATOM 487 O GLY A 32 -5.231 -7.048 -6.825 1.00 0.00 O ATOM 0 H GLY A 32 -7.429 -7.433 -3.622 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -7.332 -6.236 -5.589 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -6.177 -5.116 -4.895 1.00 0.00 H new ATOM 491 N ARG A 33 -4.443 -7.488 -4.757 1.00 0.00 N ATOM 492 CA ARG A 33 -3.301 -8.267 -5.207 1.00 0.00 C ATOM 493 C ARG A 33 -3.686 -9.731 -5.352 1.00 0.00 C ATOM 494 O ARG A 33 -4.287 -10.315 -4.453 1.00 0.00 O ATOM 495 CB ARG A 33 -2.150 -8.140 -4.208 1.00 0.00 C ATOM 496 CG ARG A 33 -1.726 -6.702 -3.939 1.00 0.00 C ATOM 497 CD ARG A 33 -1.333 -5.969 -5.213 1.00 0.00 C ATOM 498 NE ARG A 33 -0.218 -6.613 -5.906 1.00 0.00 N ATOM 499 CZ ARG A 33 0.493 -6.023 -6.865 1.00 0.00 C ATOM 500 NH1 ARG A 33 0.329 -4.728 -7.120 1.00 0.00 N ATOM 501 NH2 ARG A 33 1.395 -6.711 -7.544 1.00 0.00 N ATOM 0 H ARG A 33 -4.513 -7.402 -3.743 1.00 0.00 H new ATOM 0 HA ARG A 33 -2.981 -7.883 -6.176 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -2.445 -8.604 -3.267 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -1.292 -8.698 -4.583 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -2.543 -6.169 -3.453 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -0.885 -6.697 -3.245 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -2.193 -5.921 -5.881 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -1.061 -4.942 -4.969 1.00 0.00 H new ATOM 0 HE ARG A 33 0.029 -7.566 -5.640 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.343 -4.183 -6.580 1.00 0.00 H new ATOM 0 HH12 ARG A 33 0.876 -4.280 -7.855 1.00 0.00 H new ATOM 0 HH21 ARG A 33 1.548 -7.697 -7.334 1.00 0.00 H new ATOM 0 HH22 ARG A 33 1.938 -6.255 -8.278 1.00 0.00 H new ATOM 515 N SER A 34 -3.343 -10.317 -6.484 1.00 0.00 N ATOM 516 CA SER A 34 -3.662 -11.711 -6.748 1.00 0.00 C ATOM 517 C SER A 34 -2.615 -12.654 -6.152 1.00 0.00 C ATOM 518 O SER A 34 -2.845 -13.859 -6.048 1.00 0.00 O ATOM 519 CB SER A 34 -3.767 -11.934 -8.256 1.00 0.00 C ATOM 520 OG SER A 34 -4.566 -10.927 -8.861 1.00 0.00 O ATOM 0 H SER A 34 -2.842 -9.849 -7.239 1.00 0.00 H new ATOM 0 HA SER A 34 -4.617 -11.935 -6.273 1.00 0.00 H new ATOM 0 HB2 SER A 34 -2.771 -11.929 -8.699 1.00 0.00 H new ATOM 0 HB3 SER A 34 -4.199 -12.915 -8.454 1.00 0.00 H new ATOM 0 HG SER A 34 -4.619 -11.087 -9.826 1.00 0.00 H new ATOM 526 N ASP A 35 -1.458 -12.112 -5.773 1.00 0.00 N ATOM 527 CA ASP A 35 -0.392 -12.924 -5.214 1.00 0.00 C ATOM 528 C ASP A 35 -0.293 -12.810 -3.702 1.00 0.00 C ATOM 529 O ASP A 35 0.656 -13.310 -3.097 1.00 0.00 O ATOM 530 CB ASP A 35 0.926 -12.554 -5.856 1.00 0.00 C ATOM 531 CG ASP A 35 1.047 -13.057 -7.274 1.00 0.00 C ATOM 532 OD1 ASP A 35 0.937 -14.279 -7.481 1.00 0.00 O ATOM 533 OD2 ASP A 35 1.250 -12.232 -8.184 1.00 0.00 O ATOM 0 H ASP A 35 -1.241 -11.118 -5.845 1.00 0.00 H new ATOM 0 HA ASP A 35 -0.632 -13.964 -5.434 1.00 0.00 H new ATOM 0 HB2 ASP A 35 1.037 -11.470 -5.849 1.00 0.00 H new ATOM 0 HB3 ASP A 35 1.742 -12.961 -5.260 1.00 0.00 H new ATOM 538 N GLY A 36 -1.278 -12.172 -3.094 1.00 0.00 N ATOM 539 CA GLY A 36 -1.286 -12.023 -1.650 1.00 0.00 C ATOM 540 C GLY A 36 -0.096 -11.241 -1.121 1.00 0.00 C ATOM 541 O GLY A 36 0.480 -11.606 -0.094 1.00 0.00 O ATOM 0 H GLY A 36 -2.075 -11.753 -3.572 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -2.205 -11.521 -1.348 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -1.297 -13.011 -1.190 1.00 0.00 H new ATOM 545 N PHE A 37 0.279 -10.166 -1.805 1.00 0.00 N ATOM 546 CA PHE A 37 1.407 -9.350 -1.366 1.00 0.00 C ATOM 547 C PHE A 37 0.910 -8.194 -0.510 1.00 0.00 C ATOM 548 O PHE A 37 -0.089 -7.554 -0.842 1.00 0.00 O ATOM 549 CB PHE A 37 2.183 -8.792 -2.560 1.00 0.00 C ATOM 550 CG PHE A 37 3.038 -9.786 -3.293 1.00 0.00 C ATOM 551 CD1 PHE A 37 3.107 -11.111 -2.893 1.00 0.00 C ATOM 552 CD2 PHE A 37 3.775 -9.385 -4.394 1.00 0.00 C ATOM 553 CE1 PHE A 37 3.894 -12.012 -3.578 1.00 0.00 C ATOM 554 CE2 PHE A 37 4.561 -10.284 -5.085 1.00 0.00 C ATOM 555 CZ PHE A 37 4.619 -11.601 -4.676 1.00 0.00 C ATOM 0 H PHE A 37 -0.176 -9.841 -2.658 1.00 0.00 H new ATOM 0 HA PHE A 37 2.073 -9.986 -0.782 1.00 0.00 H new ATOM 0 HB2 PHE A 37 1.472 -8.360 -3.264 1.00 0.00 H new ATOM 0 HB3 PHE A 37 2.819 -7.979 -2.211 1.00 0.00 H new ATOM 0 HD1 PHE A 37 2.539 -11.441 -2.036 1.00 0.00 H new ATOM 0 HD2 PHE A 37 3.734 -8.355 -4.716 1.00 0.00 H new ATOM 0 HE1 PHE A 37 3.943 -13.041 -3.254 1.00 0.00 H new ATOM 0 HE2 PHE A 37 5.129 -9.958 -5.944 1.00 0.00 H new ATOM 0 HZ PHE A 37 5.231 -12.308 -5.215 1.00 0.00 H new ATOM 565 N LEU A 38 1.623 -7.911 0.571 1.00 0.00 N ATOM 566 CA LEU A 38 1.254 -6.813 1.455 1.00 0.00 C ATOM 567 C LEU A 38 1.699 -5.494 0.848 1.00 0.00 C ATOM 568 O LEU A 38 2.883 -5.308 0.556 1.00 0.00 O ATOM 569 CB LEU A 38 1.905 -6.985 2.824 1.00 0.00 C ATOM 570 CG LEU A 38 1.312 -8.079 3.707 1.00 0.00 C ATOM 571 CD1 LEU A 38 2.190 -8.317 4.926 1.00 0.00 C ATOM 572 CD2 LEU A 38 -0.097 -7.706 4.141 1.00 0.00 C ATOM 0 H LEU A 38 2.457 -8.424 0.857 1.00 0.00 H new ATOM 0 HA LEU A 38 0.171 -6.816 1.576 1.00 0.00 H new ATOM 0 HB2 LEU A 38 2.964 -7.196 2.678 1.00 0.00 H new ATOM 0 HB3 LEU A 38 1.840 -6.037 3.358 1.00 0.00 H new ATOM 0 HG LEU A 38 1.267 -9.000 3.126 1.00 0.00 H new ATOM 0 HD11 LEU A 38 1.751 -9.100 5.543 1.00 0.00 H new ATOM 0 HD12 LEU A 38 3.185 -8.624 4.603 1.00 0.00 H new ATOM 0 HD13 LEU A 38 2.265 -7.397 5.506 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -0.505 -8.497 4.770 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -0.069 -6.773 4.704 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -0.728 -7.581 3.261 1.00 0.00 H new ATOM 584 N TRP A 39 0.764 -4.577 0.658 1.00 0.00 N ATOM 585 CA TRP A 39 1.099 -3.285 0.083 1.00 0.00 C ATOM 586 C TRP A 39 0.444 -2.152 0.855 1.00 0.00 C ATOM 587 O TRP A 39 -0.426 -2.372 1.702 1.00 0.00 O ATOM 588 CB TRP A 39 0.697 -3.200 -1.401 1.00 0.00 C ATOM 589 CG TRP A 39 -0.785 -3.265 -1.652 1.00 0.00 C ATOM 590 CD1 TRP A 39 -1.560 -4.384 -1.699 1.00 0.00 C ATOM 591 CD2 TRP A 39 -1.672 -2.159 -1.884 1.00 0.00 C ATOM 592 NE1 TRP A 39 -2.861 -4.048 -1.961 1.00 0.00 N ATOM 593 CE2 TRP A 39 -2.958 -2.690 -2.076 1.00 0.00 C ATOM 594 CE3 TRP A 39 -1.504 -0.774 -1.957 1.00 0.00 C ATOM 595 CZ2 TRP A 39 -4.066 -1.886 -2.330 1.00 0.00 C ATOM 596 CZ3 TRP A 39 -2.608 0.020 -2.207 1.00 0.00 C ATOM 597 CH2 TRP A 39 -3.871 -0.542 -2.395 1.00 0.00 C ATOM 0 H TRP A 39 -0.221 -4.701 0.890 1.00 0.00 H new ATOM 0 HA TRP A 39 2.182 -3.182 0.153 1.00 0.00 H new ATOM 0 HB2 TRP A 39 1.082 -2.268 -1.816 1.00 0.00 H new ATOM 0 HB3 TRP A 39 1.180 -4.014 -1.942 1.00 0.00 H new ATOM 0 HD1 TRP A 39 -1.200 -5.391 -1.551 1.00 0.00 H new ATOM 0 HE1 TRP A 39 -3.634 -4.706 -2.055 1.00 0.00 H new ATOM 0 HE3 TRP A 39 -0.528 -0.331 -1.820 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 -5.047 -2.315 -2.471 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 -2.491 1.092 -2.258 1.00 0.00 H new ATOM 0 HH2 TRP A 39 -4.712 0.105 -2.597 1.00 0.00 H new ATOM 608 N CYS A 40 0.864 -0.938 0.545 1.00 0.00 N ATOM 609 CA CYS A 40 0.330 0.249 1.179 1.00 0.00 C ATOM 610 C CYS A 40 0.419 1.406 0.200 1.00 0.00 C ATOM 611 O CYS A 40 1.320 1.440 -0.639 1.00 0.00 O ATOM 612 CB CYS A 40 1.111 0.572 2.455 1.00 0.00 C ATOM 613 SG CYS A 40 2.840 1.078 2.156 1.00 0.00 S ATOM 0 H CYS A 40 1.584 -0.750 -0.153 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.711 0.079 1.455 1.00 0.00 H new ATOM 0 HB2 CYS A 40 0.597 1.369 2.992 1.00 0.00 H new ATOM 0 HB3 CYS A 40 1.106 -0.304 3.104 1.00 0.00 H new ATOM 618 N SER A 41 -0.506 2.341 0.290 1.00 0.00 N ATOM 619 CA SER A 41 -0.497 3.479 -0.607 1.00 0.00 C ATOM 620 C SER A 41 0.299 4.623 0.018 1.00 0.00 C ATOM 621 O SER A 41 0.296 4.785 1.240 1.00 0.00 O ATOM 622 CB SER A 41 -1.926 3.929 -0.900 1.00 0.00 C ATOM 623 OG SER A 41 -2.731 2.836 -1.305 1.00 0.00 O ATOM 0 H SER A 41 -1.267 2.336 0.969 1.00 0.00 H new ATOM 0 HA SER A 41 -0.024 3.189 -1.545 1.00 0.00 H new ATOM 0 HB2 SER A 41 -2.355 4.391 -0.011 1.00 0.00 H new ATOM 0 HB3 SER A 41 -1.919 4.689 -1.682 1.00 0.00 H new ATOM 0 HG SER A 41 -3.361 2.611 -0.589 1.00 0.00 H new ATOM 629 N THR A 42 0.975 5.410 -0.809 1.00 0.00 N ATOM 630 CA THR A 42 1.761 6.534 -0.316 1.00 0.00 C ATOM 631 C THR A 42 0.870 7.762 -0.191 1.00 0.00 C ATOM 632 O THR A 42 1.163 8.695 0.559 1.00 0.00 O ATOM 633 CB THR A 42 2.907 6.818 -1.278 1.00 0.00 C ATOM 634 OG1 THR A 42 3.136 5.691 -2.096 1.00 0.00 O ATOM 635 CG2 THR A 42 4.212 7.151 -0.589 1.00 0.00 C ATOM 0 H THR A 42 0.995 5.291 -1.822 1.00 0.00 H new ATOM 0 HA THR A 42 2.172 6.289 0.664 1.00 0.00 H new ATOM 0 HB THR A 42 2.597 7.689 -1.856 1.00 0.00 H new ATOM 0 HG1 THR A 42 3.873 5.880 -2.714 1.00 0.00 H new ATOM 0 HG21 THR A 42 4.981 7.341 -1.338 1.00 0.00 H new ATOM 0 HG22 THR A 42 4.081 8.039 0.029 1.00 0.00 H new ATOM 0 HG23 THR A 42 4.516 6.313 0.039 1.00 0.00 H new ATOM 643 N THR A 43 -0.219 7.744 -0.942 1.00 0.00 N ATOM 644 CA THR A 43 -1.174 8.830 -0.947 1.00 0.00 C ATOM 645 C THR A 43 -2.460 8.398 -0.252 1.00 0.00 C ATOM 646 O THR A 43 -2.633 7.224 0.079 1.00 0.00 O ATOM 647 CB THR A 43 -1.462 9.234 -2.396 1.00 0.00 C ATOM 648 OG1 THR A 43 -1.874 8.108 -3.156 1.00 0.00 O ATOM 649 CG2 THR A 43 -0.262 9.835 -3.089 1.00 0.00 C ATOM 0 H THR A 43 -0.462 6.973 -1.564 1.00 0.00 H new ATOM 0 HA THR A 43 -0.763 9.683 -0.408 1.00 0.00 H new ATOM 0 HB THR A 43 -2.250 9.985 -2.341 1.00 0.00 H new ATOM 0 HG1 THR A 43 -2.816 8.209 -3.406 1.00 0.00 H new ATOM 0 HG21 THR A 43 -0.528 10.101 -4.112 1.00 0.00 H new ATOM 0 HG22 THR A 43 0.058 10.729 -2.553 1.00 0.00 H new ATOM 0 HG23 THR A 43 0.551 9.110 -3.103 1.00 0.00 H new ATOM 657 N TYR A 44 -3.368 9.343 -0.054 1.00 0.00 N ATOM 658 CA TYR A 44 -4.647 9.048 0.570 1.00 0.00 C ATOM 659 C TYR A 44 -5.543 8.382 -0.466 1.00 0.00 C ATOM 660 O TYR A 44 -6.132 7.329 -0.222 1.00 0.00 O ATOM 661 CB TYR A 44 -5.290 10.345 1.088 1.00 0.00 C ATOM 662 CG TYR A 44 -6.614 10.169 1.832 1.00 0.00 C ATOM 663 CD1 TYR A 44 -7.069 8.918 2.244 1.00 0.00 C ATOM 664 CD2 TYR A 44 -7.410 11.274 2.120 1.00 0.00 C ATOM 665 CE1 TYR A 44 -8.273 8.778 2.914 1.00 0.00 C ATOM 666 CE2 TYR A 44 -8.615 11.138 2.787 1.00 0.00 C ATOM 667 CZ TYR A 44 -9.041 9.890 3.181 1.00 0.00 C ATOM 668 OH TYR A 44 -10.247 9.759 3.835 1.00 0.00 O ATOM 0 H TYR A 44 -3.241 10.320 -0.317 1.00 0.00 H new ATOM 0 HA TYR A 44 -4.508 8.379 1.419 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -4.583 10.841 1.753 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -5.454 11.012 0.242 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -6.472 8.042 2.037 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -7.081 12.257 1.817 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -8.609 7.800 3.226 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -9.219 12.008 2.998 1.00 0.00 H new ATOM 0 HH TYR A 44 -10.235 8.947 4.383 1.00 0.00 H new ATOM 678 N ASN A 45 -5.614 9.003 -1.634 1.00 0.00 N ATOM 679 CA ASN A 45 -6.416 8.488 -2.733 1.00 0.00 C ATOM 680 C ASN A 45 -5.542 7.606 -3.622 1.00 0.00 C ATOM 681 O ASN A 45 -4.697 8.105 -4.363 1.00 0.00 O ATOM 682 CB ASN A 45 -6.999 9.660 -3.537 1.00 0.00 C ATOM 683 CG ASN A 45 -8.096 9.308 -4.497 1.00 0.00 C ATOM 684 OD1 ASN A 45 -8.798 10.199 -4.979 1.00 0.00 O ATOM 685 ND2 ASN A 45 -8.249 8.056 -4.840 1.00 0.00 N ATOM 0 H ASN A 45 -5.122 9.871 -1.846 1.00 0.00 H new ATOM 0 HA ASN A 45 -7.241 7.890 -2.345 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -7.379 10.404 -2.837 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -6.190 10.132 -4.095 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -8.963 7.797 -5.521 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -7.655 7.338 -4.426 1.00 0.00 H new ATOM 692 N PHE A 46 -5.739 6.298 -3.545 1.00 0.00 N ATOM 693 CA PHE A 46 -4.952 5.362 -4.346 1.00 0.00 C ATOM 694 C PHE A 46 -5.500 5.260 -5.765 1.00 0.00 C ATOM 695 O PHE A 46 -4.752 5.030 -6.715 1.00 0.00 O ATOM 696 CB PHE A 46 -4.933 3.978 -3.689 1.00 0.00 C ATOM 697 CG PHE A 46 -4.198 2.937 -4.503 1.00 0.00 C ATOM 698 CD1 PHE A 46 -2.841 3.075 -4.783 1.00 0.00 C ATOM 699 CD2 PHE A 46 -4.863 1.824 -4.997 1.00 0.00 C ATOM 700 CE1 PHE A 46 -2.176 2.125 -5.535 1.00 0.00 C ATOM 701 CE2 PHE A 46 -4.200 0.874 -5.746 1.00 0.00 C ATOM 702 CZ PHE A 46 -2.855 1.025 -6.017 1.00 0.00 C ATOM 0 H PHE A 46 -6.433 5.859 -2.940 1.00 0.00 H new ATOM 0 HA PHE A 46 -3.932 5.742 -4.399 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -4.467 4.057 -2.707 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -5.959 3.646 -3.529 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -2.303 3.933 -4.409 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -5.916 1.699 -4.792 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -1.123 2.244 -5.746 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -4.733 0.012 -6.120 1.00 0.00 H new ATOM 0 HZ PHE A 46 -2.335 0.283 -6.605 1.00 0.00 H new ATOM 712 N GLU A 47 -6.809 5.421 -5.895 1.00 0.00 N ATOM 713 CA GLU A 47 -7.482 5.344 -7.186 1.00 0.00 C ATOM 714 C GLU A 47 -6.944 6.384 -8.169 1.00 0.00 C ATOM 715 O GLU A 47 -6.587 6.063 -9.302 1.00 0.00 O ATOM 716 CB GLU A 47 -8.987 5.555 -6.998 1.00 0.00 C ATOM 717 CG GLU A 47 -9.799 5.416 -8.272 1.00 0.00 C ATOM 718 CD GLU A 47 -11.260 5.725 -8.050 1.00 0.00 C ATOM 719 OE1 GLU A 47 -11.910 4.982 -7.293 1.00 0.00 O ATOM 720 OE2 GLU A 47 -11.750 6.724 -8.609 1.00 0.00 O ATOM 0 H GLU A 47 -7.434 5.608 -5.111 1.00 0.00 H new ATOM 0 HA GLU A 47 -7.290 4.355 -7.601 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -9.355 4.836 -6.266 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -9.154 6.548 -6.581 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -9.398 6.087 -9.032 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -9.698 4.401 -8.657 1.00 0.00 H new ATOM 727 N LYS A 48 -6.924 7.635 -7.737 1.00 0.00 N ATOM 728 CA LYS A 48 -6.472 8.735 -8.584 1.00 0.00 C ATOM 729 C LYS A 48 -4.947 8.797 -8.726 1.00 0.00 C ATOM 730 O LYS A 48 -4.432 8.939 -9.835 1.00 0.00 O ATOM 731 CB LYS A 48 -7.016 10.075 -8.043 1.00 0.00 C ATOM 732 CG LYS A 48 -6.271 11.332 -8.518 1.00 0.00 C ATOM 733 CD LYS A 48 -6.850 12.595 -7.898 1.00 0.00 C ATOM 734 CE LYS A 48 -6.719 12.585 -6.382 1.00 0.00 C ATOM 735 NZ LYS A 48 -7.210 13.848 -5.780 1.00 0.00 N ATOM 0 H LYS A 48 -7.216 7.918 -6.802 1.00 0.00 H new ATOM 0 HA LYS A 48 -6.869 8.550 -9.582 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -8.064 10.164 -8.331 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -6.986 10.046 -6.954 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -5.216 11.250 -8.259 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -6.328 11.400 -9.604 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -6.337 13.468 -8.302 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -7.901 12.687 -8.172 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -7.281 11.745 -5.974 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -5.675 12.433 -6.108 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -7.105 13.804 -4.746 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -6.657 14.647 -6.151 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -8.213 13.980 -6.020 1.00 0.00 H new ATOM 749 N ASP A 49 -4.226 8.724 -7.613 1.00 0.00 N ATOM 750 CA ASP A 49 -2.768 8.815 -7.648 1.00 0.00 C ATOM 751 C ASP A 49 -2.136 7.546 -8.199 1.00 0.00 C ATOM 752 O ASP A 49 -1.387 7.592 -9.171 1.00 0.00 O ATOM 753 CB ASP A 49 -2.223 9.133 -6.258 1.00 0.00 C ATOM 754 CG ASP A 49 -2.580 10.533 -5.820 1.00 0.00 C ATOM 755 OD1 ASP A 49 -3.776 10.809 -5.609 1.00 0.00 O ATOM 756 OD2 ASP A 49 -1.662 11.367 -5.705 1.00 0.00 O ATOM 0 H ASP A 49 -4.622 8.603 -6.681 1.00 0.00 H new ATOM 0 HA ASP A 49 -2.502 9.628 -8.324 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -2.620 8.416 -5.540 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -1.139 9.018 -6.258 1.00 0.00 H new ATOM 761 N GLY A 50 -2.456 6.420 -7.589 1.00 0.00 N ATOM 762 CA GLY A 50 -1.931 5.145 -8.049 1.00 0.00 C ATOM 763 C GLY A 50 -0.528 4.823 -7.557 1.00 0.00 C ATOM 764 O GLY A 50 0.115 3.913 -8.084 1.00 0.00 O ATOM 0 H GLY A 50 -3.073 6.360 -6.779 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -2.606 4.352 -7.727 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -1.930 5.139 -9.139 1.00 0.00 H new ATOM 768 N LYS A 51 -0.048 5.536 -6.543 1.00 0.00 N ATOM 769 CA LYS A 51 1.283 5.263 -6.010 1.00 0.00 C ATOM 770 C LYS A 51 1.200 4.190 -4.931 1.00 0.00 C ATOM 771 O LYS A 51 0.538 4.375 -3.906 1.00 0.00 O ATOM 772 CB LYS A 51 1.946 6.532 -5.450 1.00 0.00 C ATOM 773 CG LYS A 51 2.302 7.567 -6.504 1.00 0.00 C ATOM 774 CD LYS A 51 1.137 8.498 -6.805 1.00 0.00 C ATOM 775 CE LYS A 51 1.424 9.401 -7.992 1.00 0.00 C ATOM 776 NZ LYS A 51 1.539 8.633 -9.264 1.00 0.00 N ATOM 0 H LYS A 51 -0.550 6.294 -6.080 1.00 0.00 H new ATOM 0 HA LYS A 51 1.904 4.905 -6.831 1.00 0.00 H new ATOM 0 HB2 LYS A 51 1.275 6.988 -4.722 1.00 0.00 H new ATOM 0 HB3 LYS A 51 2.852 6.249 -4.915 1.00 0.00 H new ATOM 0 HG2 LYS A 51 3.156 8.153 -6.163 1.00 0.00 H new ATOM 0 HG3 LYS A 51 2.608 7.061 -7.420 1.00 0.00 H new ATOM 0 HD2 LYS A 51 0.243 7.907 -7.006 1.00 0.00 H new ATOM 0 HD3 LYS A 51 0.925 9.109 -5.928 1.00 0.00 H new ATOM 0 HE2 LYS A 51 0.628 10.140 -8.086 1.00 0.00 H new ATOM 0 HE3 LYS A 51 2.349 9.949 -7.815 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 1.548 9.293 -10.068 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 2.421 8.082 -9.258 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 0.728 7.988 -9.355 1.00 0.00 H new ATOM 790 N TYR A 52 1.855 3.062 -5.177 1.00 0.00 N ATOM 791 CA TYR A 52 1.833 1.955 -4.236 1.00 0.00 C ATOM 792 C TYR A 52 3.219 1.359 -4.053 1.00 0.00 C ATOM 793 O TYR A 52 4.130 1.600 -4.847 1.00 0.00 O ATOM 794 CB TYR A 52 0.882 0.860 -4.738 1.00 0.00 C ATOM 795 CG TYR A 52 1.395 0.123 -5.963 1.00 0.00 C ATOM 796 CD1 TYR A 52 2.303 -0.928 -5.844 1.00 0.00 C ATOM 797 CD2 TYR A 52 0.990 0.492 -7.238 1.00 0.00 C ATOM 798 CE1 TYR A 52 2.787 -1.585 -6.957 1.00 0.00 C ATOM 799 CE2 TYR A 52 1.467 -0.164 -8.356 1.00 0.00 C ATOM 800 CZ TYR A 52 2.366 -1.203 -8.210 1.00 0.00 C ATOM 801 OH TYR A 52 2.847 -1.857 -9.321 1.00 0.00 O ATOM 0 H TYR A 52 2.406 2.892 -6.019 1.00 0.00 H new ATOM 0 HA TYR A 52 1.488 2.341 -3.277 1.00 0.00 H new ATOM 0 HB2 TYR A 52 0.714 0.141 -3.936 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -0.084 1.308 -4.972 1.00 0.00 H new ATOM 0 HD1 TYR A 52 2.634 -1.234 -4.862 1.00 0.00 H new ATOM 0 HD2 TYR A 52 0.290 1.306 -7.358 1.00 0.00 H new ATOM 0 HE1 TYR A 52 3.493 -2.395 -6.845 1.00 0.00 H new ATOM 0 HE2 TYR A 52 1.138 0.134 -9.341 1.00 0.00 H new ATOM 0 HH TYR A 52 2.450 -1.467 -10.128 1.00 0.00 H new ATOM 811 N GLY A 53 3.349 0.551 -3.018 1.00 0.00 N ATOM 812 CA GLY A 53 4.592 -0.118 -2.733 1.00 0.00 C ATOM 813 C GLY A 53 4.366 -1.274 -1.797 1.00 0.00 C ATOM 814 O GLY A 53 3.365 -1.305 -1.080 1.00 0.00 O ATOM 0 H GLY A 53 2.598 0.345 -2.359 1.00 0.00 H new ATOM 0 HA2 GLY A 53 5.040 -0.475 -3.660 1.00 0.00 H new ATOM 0 HA3 GLY A 53 5.297 0.585 -2.289 1.00 0.00 H new ATOM 818 N PHE A 54 5.263 -2.241 -1.822 1.00 0.00 N ATOM 819 CA PHE A 54 5.116 -3.416 -0.980 1.00 0.00 C ATOM 820 C PHE A 54 5.739 -3.205 0.386 1.00 0.00 C ATOM 821 O PHE A 54 6.820 -2.636 0.508 1.00 0.00 O ATOM 822 CB PHE A 54 5.714 -4.641 -1.665 1.00 0.00 C ATOM 823 CG PHE A 54 5.045 -4.963 -2.977 1.00 0.00 C ATOM 824 CD1 PHE A 54 3.679 -5.212 -3.030 1.00 0.00 C ATOM 825 CD2 PHE A 54 5.774 -5.000 -4.156 1.00 0.00 C ATOM 826 CE1 PHE A 54 3.057 -5.488 -4.233 1.00 0.00 C ATOM 827 CE2 PHE A 54 5.155 -5.280 -5.361 1.00 0.00 C ATOM 828 CZ PHE A 54 3.796 -5.523 -5.400 1.00 0.00 C ATOM 0 H PHE A 54 6.096 -2.238 -2.411 1.00 0.00 H new ATOM 0 HA PHE A 54 4.050 -3.587 -0.830 1.00 0.00 H new ATOM 0 HB2 PHE A 54 6.777 -4.473 -1.836 1.00 0.00 H new ATOM 0 HB3 PHE A 54 5.631 -5.500 -1.000 1.00 0.00 H new ATOM 0 HD1 PHE A 54 3.097 -5.190 -2.121 1.00 0.00 H new ATOM 0 HD2 PHE A 54 6.837 -4.808 -4.133 1.00 0.00 H new ATOM 0 HE1 PHE A 54 1.994 -5.676 -4.261 1.00 0.00 H new ATOM 0 HE2 PHE A 54 5.735 -5.309 -6.272 1.00 0.00 H new ATOM 0 HZ PHE A 54 3.312 -5.740 -6.341 1.00 0.00 H new ATOM 838 N CYS A 55 5.037 -3.669 1.407 1.00 0.00 N ATOM 839 CA CYS A 55 5.493 -3.544 2.785 1.00 0.00 C ATOM 840 C CYS A 55 6.536 -4.619 3.096 1.00 0.00 C ATOM 841 O CYS A 55 6.688 -5.571 2.334 1.00 0.00 O ATOM 842 CB CYS A 55 4.293 -3.658 3.725 1.00 0.00 C ATOM 843 SG CYS A 55 2.918 -2.547 3.283 1.00 0.00 S ATOM 0 H CYS A 55 4.139 -4.141 1.307 1.00 0.00 H new ATOM 0 HA CYS A 55 5.962 -2.571 2.929 1.00 0.00 H new ATOM 0 HB2 CYS A 55 3.934 -4.687 3.721 1.00 0.00 H new ATOM 0 HB3 CYS A 55 4.616 -3.437 4.742 1.00 0.00 H new