USER MOD reduce.3.24.130724 H: found=0, std=0, add=320, rem=0, adj=12 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 Single : A 5 THR OG1 : rot -89:sc= 0.617 USER MOD Single : A 9 ASN :FLIP amide:sc= -0.18 F(o=-3!,f=-0.18) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 TYR OH : rot 83:sc= 0.018 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 170:sc= 0.0801 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ 163:sc= -0.0902 (180deg=-0.603) USER MOD Single : A 39 MET CE :methyl -164:sc= -0.0859 (180deg=-0.492) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot 115:sc= 0.336 USER MOD Single : A 46 ASN : amide:sc= -0.198 K(o=-0.2,f=-6.3!) USER MOD Single : A 47 TYR OH : rot 46:sc= 1.69 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 64 N THR A 5 9.501 1.352 -1.617 1.00 0.00 N ATOM 65 CA THR A 5 8.566 0.262 -1.800 1.00 0.00 C ATOM 66 C THR A 5 9.104 -0.822 -2.730 1.00 0.00 C ATOM 67 O THR A 5 10.206 -0.724 -3.278 1.00 0.00 O ATOM 68 CB THR A 5 7.288 0.834 -2.395 1.00 0.00 C ATOM 69 OG1 THR A 5 7.616 1.757 -3.421 1.00 0.00 O ATOM 70 CG2 THR A 5 6.416 1.545 -1.388 1.00 0.00 C ATOM 0 HA THR A 5 8.390 -0.203 -0.830 1.00 0.00 H new ATOM 0 HB THR A 5 6.724 -0.017 -2.777 1.00 0.00 H new ATOM 0 HG1 THR A 5 7.724 2.651 -3.034 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.524 1.926 -1.884 1.00 0.00 H new ATOM 0 HG22 THR A 5 6.125 0.848 -0.602 1.00 0.00 H new ATOM 0 HG23 THR A 5 6.970 2.375 -0.949 1.00 0.00 H new ATOM 78 N VAL A 6 8.270 -1.830 -2.922 1.00 0.00 N ATOM 79 CA VAL A 6 8.540 -2.948 -3.814 1.00 0.00 C ATOM 80 C VAL A 6 7.347 -3.056 -4.732 1.00 0.00 C ATOM 81 O VAL A 6 6.485 -2.187 -4.685 1.00 0.00 O ATOM 82 CB VAL A 6 8.703 -4.291 -3.067 1.00 0.00 C ATOM 83 CG1 VAL A 6 9.939 -5.022 -3.547 1.00 0.00 C ATOM 84 CG2 VAL A 6 8.731 -4.099 -1.558 1.00 0.00 C ATOM 0 H VAL A 6 7.367 -1.897 -2.453 1.00 0.00 H new ATOM 0 HA VAL A 6 9.477 -2.762 -4.339 1.00 0.00 H new ATOM 0 HB VAL A 6 7.831 -4.904 -3.296 1.00 0.00 H new ATOM 0 HG11 VAL A 6 10.036 -5.965 -3.009 1.00 0.00 H new ATOM 0 HG12 VAL A 6 9.852 -5.221 -4.615 1.00 0.00 H new ATOM 0 HG13 VAL A 6 10.820 -4.407 -3.363 1.00 0.00 H new ATOM 0 HG21 VAL A 6 8.847 -5.067 -1.070 1.00 0.00 H new ATOM 0 HG22 VAL A 6 9.568 -3.454 -1.289 1.00 0.00 H new ATOM 0 HG23 VAL A 6 7.798 -3.638 -1.233 1.00 0.00 H new ATOM 94 N GLY A 7 7.279 -4.119 -5.519 1.00 0.00 N ATOM 95 CA GLY A 7 6.137 -4.329 -6.406 1.00 0.00 C ATOM 96 C GLY A 7 5.610 -3.043 -7.023 1.00 0.00 C ATOM 97 O GLY A 7 6.356 -2.312 -7.678 1.00 0.00 O ATOM 0 H GLY A 7 7.993 -4.846 -5.564 1.00 0.00 H new ATOM 0 HA2 GLY A 7 6.426 -5.014 -7.203 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.335 -4.811 -5.847 1.00 0.00 H new ATOM 101 N GLY A 8 4.326 -2.773 -6.738 1.00 0.00 N ATOM 102 CA GLY A 8 3.620 -1.568 -7.177 1.00 0.00 C ATOM 103 C GLY A 8 4.138 -0.906 -8.435 1.00 0.00 C ATOM 104 O GLY A 8 4.444 -1.563 -9.434 1.00 0.00 O ATOM 0 H GLY A 8 3.742 -3.401 -6.185 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.572 -1.824 -7.332 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.654 -0.838 -6.368 1.00 0.00 H new ATOM 108 N ASN A 9 4.228 0.418 -8.367 1.00 0.00 N ATOM 109 CA ASN A 9 4.710 1.237 -9.471 1.00 0.00 C ATOM 110 C ASN A 9 5.161 2.599 -8.956 1.00 0.00 C ATOM 111 O ASN A 9 4.893 3.634 -9.565 1.00 0.00 O ATOM 112 CB ASN A 9 3.645 1.385 -10.576 1.00 0.00 C ATOM 113 CG ASN A 9 2.324 2.014 -10.144 1.00 0.00 C ATOM 114 OD1 ASN A 9 2.178 2.303 -8.870 1.00 0.00 O flip ATOM 115 ND2 ASN A 9 1.436 2.225 -10.967 1.00 0.00 N flip ATOM 0 H ASN A 9 3.967 0.955 -7.540 1.00 0.00 H new ATOM 0 HA ASN A 9 5.567 0.733 -9.918 1.00 0.00 H new ATOM 0 HB2 ASN A 9 4.066 1.986 -11.382 1.00 0.00 H new ATOM 0 HB3 ASN A 9 3.438 0.398 -10.989 1.00 0.00 H new ATOM 0 HD21 ASN A 9 1.583 1.988 -11.948 1.00 0.00 H new ATOM 0 HD22 ASN A 9 0.552 2.637 -10.669 1.00 0.00 H new ATOM 147 N ALA A 13 9.304 5.605 -3.843 1.00 0.00 N ATOM 148 CA ALA A 13 8.368 6.334 -2.998 1.00 0.00 C ATOM 149 C ALA A 13 7.974 5.481 -1.799 1.00 0.00 C ATOM 150 O ALA A 13 7.858 4.266 -1.918 1.00 0.00 O ATOM 151 CB ALA A 13 7.134 6.740 -3.794 1.00 0.00 C ATOM 0 HA ALA A 13 8.854 7.241 -2.638 1.00 0.00 H new ATOM 0 HB1 ALA A 13 6.446 7.284 -3.147 1.00 0.00 H new ATOM 0 HB2 ALA A 13 7.431 7.379 -4.625 1.00 0.00 H new ATOM 0 HB3 ALA A 13 6.641 5.848 -4.180 1.00 0.00 H new ATOM 157 N PRO A 14 7.764 6.100 -0.627 1.00 0.00 N ATOM 158 CA PRO A 14 7.381 5.381 0.582 1.00 0.00 C ATOM 159 C PRO A 14 5.869 5.180 0.686 1.00 0.00 C ATOM 160 O PRO A 14 5.100 5.798 -0.052 1.00 0.00 O ATOM 161 CB PRO A 14 7.868 6.301 1.698 1.00 0.00 C ATOM 162 CG PRO A 14 7.880 7.680 1.114 1.00 0.00 C ATOM 163 CD PRO A 14 7.884 7.548 -0.390 1.00 0.00 C ATOM 0 HA PRO A 14 7.805 4.377 0.613 1.00 0.00 H new ATOM 0 HB2 PRO A 14 7.208 6.249 2.564 1.00 0.00 H new ATOM 0 HB3 PRO A 14 8.862 6.011 2.037 1.00 0.00 H new ATOM 0 HG2 PRO A 14 7.007 8.242 1.445 1.00 0.00 H new ATOM 0 HG3 PRO A 14 8.759 8.229 1.451 1.00 0.00 H new ATOM 0 HD2 PRO A 14 7.055 8.095 -0.840 1.00 0.00 H new ATOM 0 HD3 PRO A 14 8.801 7.947 -0.822 1.00 0.00 H new ATOM 171 N CYS A 15 5.440 4.332 1.612 1.00 0.00 N ATOM 172 CA CYS A 15 4.015 4.082 1.800 1.00 0.00 C ATOM 173 C CYS A 15 3.417 5.093 2.778 1.00 0.00 C ATOM 174 O CYS A 15 3.982 5.346 3.844 1.00 0.00 O ATOM 175 CB CYS A 15 3.773 2.656 2.309 1.00 0.00 C ATOM 176 SG CYS A 15 4.292 1.363 1.137 1.00 0.00 S ATOM 0 H CYS A 15 6.051 3.810 2.240 1.00 0.00 H new ATOM 0 HA CYS A 15 3.524 4.193 0.833 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.309 2.519 3.248 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.712 2.532 2.526 1.00 0.00 H new ATOM 181 N VAL A 16 2.274 5.663 2.409 1.00 0.00 N ATOM 182 CA VAL A 16 1.594 6.643 3.253 1.00 0.00 C ATOM 183 C VAL A 16 0.518 5.969 4.102 1.00 0.00 C ATOM 184 O VAL A 16 -0.360 5.280 3.580 1.00 0.00 O ATOM 185 CB VAL A 16 0.951 7.766 2.404 1.00 0.00 C ATOM 186 CG1 VAL A 16 0.210 8.775 3.268 1.00 0.00 C ATOM 187 CG2 VAL A 16 2.003 8.479 1.578 1.00 0.00 C ATOM 0 H VAL A 16 1.797 5.463 1.530 1.00 0.00 H new ATOM 0 HA VAL A 16 2.345 7.086 3.907 1.00 0.00 H new ATOM 0 HB VAL A 16 0.228 7.292 1.740 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -0.226 9.546 2.633 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -0.582 8.269 3.821 1.00 0.00 H new ATOM 0 HG13 VAL A 16 0.906 9.234 3.970 1.00 0.00 H new ATOM 0 HG21 VAL A 16 1.531 9.265 0.988 1.00 0.00 H new ATOM 0 HG22 VAL A 16 2.748 8.920 2.240 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.487 7.766 0.911 1.00 0.00 H new ATOM 197 N PHE A 17 0.592 6.175 5.407 1.00 0.00 N ATOM 198 CA PHE A 17 -0.365 5.604 6.326 1.00 0.00 C ATOM 199 C PHE A 17 -1.042 6.695 7.139 1.00 0.00 C ATOM 200 O PHE A 17 -0.391 7.643 7.582 1.00 0.00 O ATOM 201 CB PHE A 17 0.318 4.626 7.269 1.00 0.00 C ATOM 202 CG PHE A 17 0.829 3.386 6.601 1.00 0.00 C ATOM 203 CD1 PHE A 17 -0.020 2.525 5.928 1.00 0.00 C ATOM 204 CD2 PHE A 17 2.173 3.091 6.646 1.00 0.00 C ATOM 205 CE1 PHE A 17 0.474 1.389 5.314 1.00 0.00 C ATOM 206 CE2 PHE A 17 2.675 1.960 6.039 1.00 0.00 C ATOM 207 CZ PHE A 17 1.827 1.102 5.366 1.00 0.00 C ATOM 0 H PHE A 17 1.315 6.740 5.852 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.116 5.074 5.741 1.00 0.00 H new ATOM 0 HB2 PHE A 17 1.151 5.131 7.758 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -0.386 4.341 8.051 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -1.077 2.742 5.882 1.00 0.00 H new ATOM 0 HD2 PHE A 17 2.845 3.757 7.166 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.198 0.724 4.792 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.732 1.744 6.090 1.00 0.00 H new ATOM 0 HZ PHE A 17 2.216 0.216 4.885 1.00 0.00 H new ATOM 217 N PRO A 18 -2.357 6.572 7.352 1.00 0.00 N ATOM 218 CA PRO A 18 -3.152 5.463 6.842 1.00 0.00 C ATOM 219 C PRO A 18 -3.660 5.717 5.426 1.00 0.00 C ATOM 220 O PRO A 18 -4.208 6.784 5.143 1.00 0.00 O ATOM 221 CB PRO A 18 -4.332 5.387 7.826 1.00 0.00 C ATOM 222 CG PRO A 18 -4.229 6.597 8.711 1.00 0.00 C ATOM 223 CD PRO A 18 -3.188 7.505 8.107 1.00 0.00 C ATOM 0 HA PRO A 18 -2.571 4.543 6.777 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -5.282 5.377 7.292 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -4.288 4.471 8.415 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -5.190 7.106 8.780 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -3.948 6.310 9.724 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -3.635 8.263 7.464 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -2.616 8.032 8.871 1.00 0.00 H new ATOM 231 N PHE A 19 -3.518 4.735 4.546 1.00 0.00 N ATOM 232 CA PHE A 19 -4.014 4.891 3.185 1.00 0.00 C ATOM 233 C PHE A 19 -5.348 4.188 3.066 1.00 0.00 C ATOM 234 O PHE A 19 -5.503 3.050 3.485 1.00 0.00 O ATOM 235 CB PHE A 19 -3.032 4.379 2.124 1.00 0.00 C ATOM 236 CG PHE A 19 -2.800 2.890 2.115 1.00 0.00 C ATOM 237 CD1 PHE A 19 -1.991 2.284 3.062 1.00 0.00 C ATOM 238 CD2 PHE A 19 -3.389 2.098 1.140 1.00 0.00 C ATOM 239 CE1 PHE A 19 -1.775 0.920 3.035 1.00 0.00 C ATOM 240 CE2 PHE A 19 -3.177 0.737 1.112 1.00 0.00 C ATOM 241 CZ PHE A 19 -2.368 0.147 2.061 1.00 0.00 C ATOM 0 H PHE A 19 -3.073 3.839 4.744 1.00 0.00 H new ATOM 0 HA PHE A 19 -4.130 5.957 2.992 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -3.398 4.677 1.142 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -2.074 4.877 2.271 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -1.524 2.884 3.829 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -4.022 2.554 0.393 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.141 0.459 3.778 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.644 0.133 0.348 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.200 -0.920 2.040 1.00 0.00 H new ATOM 251 N THR A 20 -6.323 4.876 2.529 1.00 0.00 N ATOM 252 CA THR A 20 -7.647 4.302 2.412 1.00 0.00 C ATOM 253 C THR A 20 -7.840 3.585 1.081 1.00 0.00 C ATOM 254 O THR A 20 -7.652 4.162 0.008 1.00 0.00 O ATOM 255 CB THR A 20 -8.699 5.398 2.592 1.00 0.00 C ATOM 256 OG1 THR A 20 -8.395 6.211 3.716 1.00 0.00 O ATOM 257 CG2 THR A 20 -10.101 4.870 2.795 1.00 0.00 C ATOM 0 H THR A 20 -6.231 5.825 2.168 1.00 0.00 H new ATOM 0 HA THR A 20 -7.764 3.555 3.197 1.00 0.00 H new ATOM 0 HB THR A 20 -8.670 5.966 1.662 1.00 0.00 H new ATOM 0 HG1 THR A 20 -9.079 6.906 3.812 1.00 0.00 H new ATOM 0 HG21 THR A 20 -10.791 5.706 2.915 1.00 0.00 H new ATOM 0 HG22 THR A 20 -10.396 4.278 1.929 1.00 0.00 H new ATOM 0 HG23 THR A 20 -10.129 4.245 3.688 1.00 0.00 H new ATOM 265 N PHE A 21 -8.236 2.323 1.175 1.00 0.00 N ATOM 266 CA PHE A 21 -8.493 1.496 0.010 1.00 0.00 C ATOM 267 C PHE A 21 -9.857 0.854 0.178 1.00 0.00 C ATOM 268 O PHE A 21 -10.199 0.417 1.274 1.00 0.00 O ATOM 269 CB PHE A 21 -7.416 0.429 -0.112 1.00 0.00 C ATOM 270 CG PHE A 21 -7.341 -0.271 -1.442 1.00 0.00 C ATOM 271 CD1 PHE A 21 -7.804 0.313 -2.612 1.00 0.00 C ATOM 272 CD2 PHE A 21 -6.778 -1.528 -1.511 1.00 0.00 C ATOM 273 CE1 PHE A 21 -7.692 -0.353 -3.819 1.00 0.00 C ATOM 274 CE2 PHE A 21 -6.673 -2.199 -2.709 1.00 0.00 C ATOM 275 CZ PHE A 21 -7.129 -1.613 -3.867 1.00 0.00 C ATOM 0 H PHE A 21 -8.388 1.846 2.064 1.00 0.00 H new ATOM 0 HA PHE A 21 -8.478 2.100 -0.897 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.449 0.889 0.091 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -7.582 -0.319 0.663 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -8.255 1.294 -2.580 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -6.413 -1.995 -0.608 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -8.046 0.114 -4.726 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -6.233 -3.185 -2.739 1.00 0.00 H new ATOM 0 HZ PHE A 21 -7.047 -2.136 -4.809 1.00 0.00 H new ATOM 285 N LEU A 22 -10.596 0.753 -0.917 1.00 0.00 N ATOM 286 CA LEU A 22 -11.903 0.149 -0.957 1.00 0.00 C ATOM 287 C LEU A 22 -12.780 0.535 0.239 1.00 0.00 C ATOM 288 O LEU A 22 -13.560 -0.277 0.734 1.00 0.00 O ATOM 289 CB LEU A 22 -11.682 -1.331 -1.045 1.00 0.00 C ATOM 290 CG LEU A 22 -10.990 -1.822 -2.319 1.00 0.00 C ATOM 291 CD1 LEU A 22 -10.798 -0.736 -3.357 1.00 0.00 C ATOM 292 CD2 LEU A 22 -9.703 -2.499 -1.956 1.00 0.00 C ATOM 0 H LEU A 22 -10.286 1.102 -1.824 1.00 0.00 H new ATOM 0 HA LEU A 22 -12.459 0.513 -1.821 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -11.087 -1.643 -0.187 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -12.648 -1.830 -0.962 1.00 0.00 H new ATOM 0 HG LEU A 22 -11.648 -2.546 -2.799 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -10.302 -1.154 -4.233 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -11.769 -0.334 -3.647 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -10.185 0.062 -2.939 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -9.208 -2.850 -2.862 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -9.054 -1.793 -1.438 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -9.910 -3.348 -1.304 1.00 0.00 H new ATOM 304 N GLY A 23 -12.662 1.787 0.684 1.00 0.00 N ATOM 305 CA GLY A 23 -13.468 2.261 1.795 1.00 0.00 C ATOM 306 C GLY A 23 -12.859 2.027 3.169 1.00 0.00 C ATOM 307 O GLY A 23 -13.423 2.473 4.168 1.00 0.00 O ATOM 0 H GLY A 23 -12.022 2.479 0.294 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -13.644 3.329 1.668 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -14.441 1.770 1.756 1.00 0.00 H new ATOM 311 N ASN A 24 -11.736 1.317 3.252 1.00 0.00 N ATOM 312 CA ASN A 24 -11.120 1.041 4.541 1.00 0.00 C ATOM 313 C ASN A 24 -9.787 1.759 4.700 1.00 0.00 C ATOM 314 O ASN A 24 -8.967 1.768 3.786 1.00 0.00 O ATOM 315 CB ASN A 24 -10.907 -0.461 4.681 1.00 0.00 C ATOM 316 CG ASN A 24 -12.205 -1.229 4.635 1.00 0.00 C ATOM 317 OD1 ASN A 24 -13.013 -1.165 5.562 1.00 0.00 O ATOM 318 ND2 ASN A 24 -12.427 -1.942 3.541 1.00 0.00 N ATOM 0 H ASN A 24 -11.241 0.928 2.450 1.00 0.00 H new ATOM 0 HA ASN A 24 -11.789 1.408 5.320 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -10.253 -0.809 3.882 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -10.398 -0.668 5.622 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -13.296 -2.467 3.442 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -11.729 -1.966 2.798 1.00 0.00 H new ATOM 325 N LYS A 25 -9.567 2.344 5.873 1.00 0.00 N ATOM 326 CA LYS A 25 -8.338 3.039 6.169 1.00 0.00 C ATOM 327 C LYS A 25 -7.265 2.024 6.547 1.00 0.00 C ATOM 328 O LYS A 25 -7.457 1.227 7.465 1.00 0.00 O ATOM 329 CB LYS A 25 -8.607 3.999 7.314 1.00 0.00 C ATOM 330 CG LYS A 25 -9.694 5.015 6.995 1.00 0.00 C ATOM 331 CD LYS A 25 -10.120 5.786 8.230 1.00 0.00 C ATOM 332 CE LYS A 25 -11.223 6.784 7.901 1.00 0.00 C ATOM 333 NZ LYS A 25 -11.692 7.533 9.101 1.00 0.00 N ATOM 0 H LYS A 25 -10.241 2.345 6.639 1.00 0.00 H new ATOM 0 HA LYS A 25 -7.985 3.599 5.303 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.897 3.430 8.197 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.686 4.526 7.563 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.331 5.711 6.239 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -10.557 4.503 6.570 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -10.470 5.091 8.993 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -9.262 6.312 8.648 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -10.859 7.491 7.155 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -12.065 6.256 7.455 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -12.442 8.198 8.824 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -12.066 6.864 9.804 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -10.896 8.060 9.514 1.00 0.00 H new ATOM 347 N TYR A 26 -6.156 2.019 5.825 1.00 0.00 N ATOM 348 CA TYR A 26 -5.106 1.056 6.086 1.00 0.00 C ATOM 349 C TYR A 26 -3.936 1.704 6.793 1.00 0.00 C ATOM 350 O TYR A 26 -3.212 2.522 6.230 1.00 0.00 O ATOM 351 CB TYR A 26 -4.650 0.411 4.785 1.00 0.00 C ATOM 352 CG TYR A 26 -5.740 -0.335 4.053 1.00 0.00 C ATOM 353 CD1 TYR A 26 -6.955 -0.626 4.655 1.00 0.00 C ATOM 354 CD2 TYR A 26 -5.547 -0.750 2.752 1.00 0.00 C ATOM 355 CE1 TYR A 26 -7.942 -1.302 3.973 1.00 0.00 C ATOM 356 CE2 TYR A 26 -6.527 -1.427 2.067 1.00 0.00 C ATOM 357 CZ TYR A 26 -7.724 -1.703 2.679 1.00 0.00 C ATOM 358 OH TYR A 26 -8.708 -2.371 1.989 1.00 0.00 O ATOM 0 H TYR A 26 -5.963 2.666 5.061 1.00 0.00 H new ATOM 0 HA TYR A 26 -5.508 0.283 6.741 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -4.250 1.184 4.129 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -3.834 -0.278 5.000 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -7.130 -0.317 5.675 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -4.608 -0.539 2.262 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -8.885 -1.516 4.455 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -6.356 -1.742 1.048 1.00 0.00 H new ATOM 0 HH TYR A 26 -9.344 -1.724 1.619 1.00 0.00 H new ATOM 368 N GLU A 27 -3.775 1.318 8.035 1.00 0.00 N ATOM 369 CA GLU A 27 -2.717 1.826 8.885 1.00 0.00 C ATOM 370 C GLU A 27 -1.465 0.972 8.750 1.00 0.00 C ATOM 371 O GLU A 27 -0.356 1.410 9.053 1.00 0.00 O ATOM 372 CB GLU A 27 -3.226 1.845 10.320 1.00 0.00 C ATOM 373 CG GLU A 27 -4.461 2.720 10.500 1.00 0.00 C ATOM 374 CD GLU A 27 -5.051 2.632 11.885 1.00 0.00 C ATOM 375 OE1 GLU A 27 -5.462 1.529 12.290 1.00 0.00 O ATOM 376 OE2 GLU A 27 -5.116 3.673 12.564 1.00 0.00 O ATOM 0 H GLU A 27 -4.379 0.635 8.492 1.00 0.00 H new ATOM 0 HA GLU A 27 -2.445 2.838 8.584 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -3.460 0.827 10.631 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -2.434 2.204 10.976 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -4.199 3.757 10.288 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -5.216 2.427 9.771 1.00 0.00 H new ATOM 383 N SER A 28 -1.656 -0.231 8.258 1.00 0.00 N ATOM 384 CA SER A 28 -0.572 -1.151 8.025 1.00 0.00 C ATOM 385 C SER A 28 -0.661 -1.631 6.592 1.00 0.00 C ATOM 386 O SER A 28 -1.566 -1.222 5.861 1.00 0.00 O ATOM 387 CB SER A 28 -0.660 -2.325 8.993 1.00 0.00 C ATOM 388 OG SER A 28 -1.989 -2.818 9.094 1.00 0.00 O ATOM 0 H SER A 28 -2.574 -0.598 8.008 1.00 0.00 H new ATOM 0 HA SER A 28 0.385 -0.657 8.190 1.00 0.00 H new ATOM 0 HB2 SER A 28 0.001 -3.124 8.658 1.00 0.00 H new ATOM 0 HB3 SER A 28 -0.311 -2.013 9.977 1.00 0.00 H new ATOM 0 HG SER A 28 -2.012 -3.571 9.721 1.00 0.00 H new ATOM 394 N CYS A 29 0.244 -2.500 6.180 1.00 0.00 N ATOM 395 CA CYS A 29 0.194 -3.009 4.828 1.00 0.00 C ATOM 396 C CYS A 29 -1.044 -3.869 4.651 1.00 0.00 C ATOM 397 O CYS A 29 -1.601 -4.401 5.616 1.00 0.00 O ATOM 398 CB CYS A 29 1.442 -3.807 4.485 1.00 0.00 C ATOM 399 SG CYS A 29 2.996 -2.907 4.803 1.00 0.00 S ATOM 0 H CYS A 29 1.008 -2.861 6.752 1.00 0.00 H new ATOM 0 HA CYS A 29 0.148 -2.160 4.147 1.00 0.00 H new ATOM 0 HB2 CYS A 29 1.442 -4.731 5.063 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.404 -4.089 3.433 1.00 0.00 H new ATOM 404 N THR A 30 -1.466 -3.991 3.418 1.00 0.00 N ATOM 405 CA THR A 30 -2.645 -4.763 3.074 1.00 0.00 C ATOM 406 C THR A 30 -2.332 -5.700 1.922 1.00 0.00 C ATOM 407 O THR A 30 -1.277 -5.612 1.303 1.00 0.00 O ATOM 408 CB THR A 30 -3.783 -3.821 2.650 1.00 0.00 C ATOM 409 OG1 THR A 30 -4.992 -4.541 2.458 1.00 0.00 O ATOM 410 CG2 THR A 30 -3.473 -3.097 1.357 1.00 0.00 C ATOM 0 H THR A 30 -1.004 -3.558 2.618 1.00 0.00 H new ATOM 0 HA THR A 30 -2.950 -5.340 3.947 1.00 0.00 H new ATOM 0 HB THR A 30 -3.889 -3.096 3.457 1.00 0.00 H new ATOM 0 HG1 THR A 30 -5.735 -3.911 2.352 1.00 0.00 H new ATOM 0 HG21 THR A 30 -4.306 -2.443 1.097 1.00 0.00 H new ATOM 0 HG22 THR A 30 -2.569 -2.501 1.481 1.00 0.00 H new ATOM 0 HG23 THR A 30 -3.321 -3.825 0.560 1.00 0.00 H new ATOM 418 N SER A 31 -3.276 -6.549 1.607 1.00 0.00 N ATOM 419 CA SER A 31 -3.147 -7.455 0.493 1.00 0.00 C ATOM 420 C SER A 31 -4.384 -7.280 -0.377 1.00 0.00 C ATOM 421 O SER A 31 -4.720 -8.124 -1.206 1.00 0.00 O ATOM 422 CB SER A 31 -2.971 -8.891 0.990 1.00 0.00 C ATOM 423 OG SER A 31 -3.975 -9.241 1.931 1.00 0.00 O ATOM 0 H SER A 31 -4.156 -6.632 2.115 1.00 0.00 H new ATOM 0 HA SER A 31 -2.260 -7.235 -0.100 1.00 0.00 H new ATOM 0 HB2 SER A 31 -3.008 -9.577 0.144 1.00 0.00 H new ATOM 0 HB3 SER A 31 -1.988 -9.001 1.447 1.00 0.00 H new ATOM 0 HG SER A 31 -3.837 -10.164 2.229 1.00 0.00 H new ATOM 429 N ALA A 32 -5.046 -6.135 -0.153 1.00 0.00 N ATOM 430 CA ALA A 32 -6.258 -5.749 -0.870 1.00 0.00 C ATOM 431 C ALA A 32 -5.989 -5.562 -2.352 1.00 0.00 C ATOM 432 O ALA A 32 -4.887 -5.197 -2.752 1.00 0.00 O ATOM 433 CB ALA A 32 -6.819 -4.445 -0.293 1.00 0.00 C ATOM 0 H ALA A 32 -4.747 -5.448 0.539 1.00 0.00 H new ATOM 0 HA ALA A 32 -6.984 -6.553 -0.747 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -7.723 -4.166 -0.835 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -7.057 -4.586 0.761 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -6.077 -3.653 -0.394 1.00 0.00 H new ATOM 439 N GLY A 33 -7.011 -5.792 -3.158 1.00 0.00 N ATOM 440 CA GLY A 33 -6.879 -5.622 -4.593 1.00 0.00 C ATOM 441 C GLY A 33 -6.114 -6.746 -5.259 1.00 0.00 C ATOM 442 O GLY A 33 -5.936 -6.741 -6.477 1.00 0.00 O ATOM 0 H GLY A 33 -7.934 -6.094 -2.846 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -7.872 -5.554 -5.037 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -6.374 -4.678 -4.796 1.00 0.00 H new ATOM 446 N ARG A 34 -5.642 -7.706 -4.474 1.00 0.00 N ATOM 447 CA ARG A 34 -4.889 -8.805 -5.031 1.00 0.00 C ATOM 448 C ARG A 34 -5.612 -10.126 -4.828 1.00 0.00 C ATOM 449 O ARG A 34 -6.751 -10.155 -4.360 1.00 0.00 O ATOM 450 CB ARG A 34 -3.518 -8.895 -4.394 1.00 0.00 C ATOM 451 CG ARG A 34 -2.920 -7.604 -3.894 1.00 0.00 C ATOM 452 CD ARG A 34 -1.495 -7.859 -3.429 1.00 0.00 C ATOM 453 NE ARG A 34 -0.702 -8.475 -4.462 1.00 0.00 N ATOM 454 CZ ARG A 34 -0.620 -9.753 -4.683 1.00 0.00 C ATOM 455 NH1 ARG A 34 -1.207 -10.599 -3.861 1.00 0.00 N ATOM 456 NH2 ARG A 34 0.078 -10.170 -5.708 1.00 0.00 N ATOM 0 H ARG A 34 -5.769 -7.740 -3.462 1.00 0.00 H new ATOM 0 HA ARG A 34 -4.784 -8.614 -6.099 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -3.576 -9.590 -3.557 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -2.832 -9.329 -5.121 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -2.928 -6.855 -4.686 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -3.517 -7.207 -3.073 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -1.035 -6.917 -3.130 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -1.508 -8.501 -2.548 1.00 0.00 H new ATOM 0 HE ARG A 34 -0.161 -7.858 -5.069 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -1.724 -10.250 -3.054 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -1.144 -11.603 -4.032 1.00 0.00 H new ATOM 0 HH21 ARG A 34 0.545 -9.496 -6.315 1.00 0.00 H new ATOM 0 HH22 ARG A 34 0.156 -11.169 -5.900 1.00 0.00 H new ATOM 500 N LYS A 38 0.877 -10.872 -1.978 1.00 0.00 N ATOM 501 CA LYS A 38 1.945 -9.890 -1.951 1.00 0.00 C ATOM 502 C LYS A 38 1.450 -8.622 -1.288 1.00 0.00 C ATOM 503 O LYS A 38 0.973 -7.707 -1.957 1.00 0.00 O ATOM 504 CB LYS A 38 2.391 -9.604 -3.371 1.00 0.00 C ATOM 505 CG LYS A 38 2.900 -10.844 -4.067 1.00 0.00 C ATOM 506 CD LYS A 38 3.216 -10.613 -5.534 1.00 0.00 C ATOM 507 CE LYS A 38 3.831 -11.853 -6.160 1.00 0.00 C ATOM 508 NZ LYS A 38 3.136 -13.088 -5.712 1.00 0.00 N ATOM 0 HA LYS A 38 2.791 -10.275 -1.381 1.00 0.00 H new ATOM 0 HB2 LYS A 38 1.557 -9.188 -3.936 1.00 0.00 H new ATOM 0 HB3 LYS A 38 3.176 -8.848 -3.359 1.00 0.00 H new ATOM 0 HG2 LYS A 38 3.797 -11.197 -3.559 1.00 0.00 H new ATOM 0 HG3 LYS A 38 2.154 -11.634 -3.982 1.00 0.00 H new ATOM 0 HD2 LYS A 38 2.304 -10.345 -6.068 1.00 0.00 H new ATOM 0 HD3 LYS A 38 3.902 -9.772 -5.634 1.00 0.00 H new ATOM 0 HE2 LYS A 38 3.779 -11.778 -7.246 1.00 0.00 H new ATOM 0 HE3 LYS A 38 4.887 -11.911 -5.895 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 3.372 -13.871 -6.354 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 3.441 -13.327 -4.747 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 2.108 -12.931 -5.721 1.00 0.00 H new ATOM 522 N MET A 39 1.532 -8.577 0.030 1.00 0.00 N ATOM 523 CA MET A 39 1.060 -7.426 0.764 1.00 0.00 C ATOM 524 C MET A 39 1.799 -6.168 0.328 1.00 0.00 C ATOM 525 O MET A 39 3.012 -6.180 0.129 1.00 0.00 O ATOM 526 CB MET A 39 1.209 -7.632 2.270 1.00 0.00 C ATOM 527 CG MET A 39 0.621 -8.936 2.787 1.00 0.00 C ATOM 528 SD MET A 39 0.699 -9.060 4.584 1.00 0.00 S ATOM 529 CE MET A 39 2.468 -9.005 4.864 1.00 0.00 C ATOM 0 H MET A 39 1.920 -9.323 0.608 1.00 0.00 H new ATOM 0 HA MET A 39 0.000 -7.303 0.541 1.00 0.00 H new ATOM 0 HB2 MET A 39 2.268 -7.598 2.526 1.00 0.00 H new ATOM 0 HB3 MET A 39 0.729 -6.801 2.787 1.00 0.00 H new ATOM 0 HG2 MET A 39 -0.417 -9.016 2.465 1.00 0.00 H new ATOM 0 HG3 MET A 39 1.158 -9.775 2.344 1.00 0.00 H new ATOM 0 HE1 MET A 39 2.687 -9.352 5.874 1.00 0.00 H new ATOM 0 HE2 MET A 39 2.971 -9.649 4.142 1.00 0.00 H new ATOM 0 HE3 MET A 39 2.823 -7.981 4.746 1.00 0.00 H new ATOM 539 N TRP A 40 1.043 -5.102 0.166 1.00 0.00 N ATOM 540 CA TRP A 40 1.571 -3.827 -0.274 1.00 0.00 C ATOM 541 C TRP A 40 1.042 -2.681 0.590 1.00 0.00 C ATOM 542 O TRP A 40 0.401 -2.896 1.616 1.00 0.00 O ATOM 543 CB TRP A 40 1.149 -3.588 -1.727 1.00 0.00 C ATOM 544 CG TRP A 40 -0.339 -3.630 -1.908 1.00 0.00 C ATOM 545 CD1 TRP A 40 -1.151 -4.729 -1.873 1.00 0.00 C ATOM 546 CD2 TRP A 40 -1.197 -2.511 -2.111 1.00 0.00 C ATOM 547 NE1 TRP A 40 -2.454 -4.354 -2.058 1.00 0.00 N ATOM 548 CE2 TRP A 40 -2.507 -3.000 -2.204 1.00 0.00 C ATOM 549 CE3 TRP A 40 -0.983 -1.145 -2.232 1.00 0.00 C ATOM 550 CZ2 TRP A 40 -3.595 -2.169 -2.399 1.00 0.00 C ATOM 551 CZ3 TRP A 40 -2.069 -0.318 -2.426 1.00 0.00 C ATOM 552 CH2 TRP A 40 -3.360 -0.834 -2.511 1.00 0.00 C ATOM 0 H TRP A 40 0.037 -5.096 0.337 1.00 0.00 H new ATOM 0 HA TRP A 40 2.657 -3.855 -0.186 1.00 0.00 H new ATOM 0 HB2 TRP A 40 1.524 -2.619 -2.056 1.00 0.00 H new ATOM 0 HB3 TRP A 40 1.611 -4.342 -2.365 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -0.814 -5.744 -1.722 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -3.255 -4.985 -2.083 1.00 0.00 H new ATOM 0 HE3 TRP A 40 0.016 -0.737 -2.175 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -4.597 -2.567 -2.460 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -1.916 0.748 -2.514 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -4.190 -0.161 -2.669 1.00 0.00 H new ATOM 563 N CYS A 41 1.293 -1.467 0.132 1.00 0.00 N ATOM 564 CA CYS A 41 0.837 -0.256 0.797 1.00 0.00 C ATOM 565 C CYS A 41 0.859 0.897 -0.201 1.00 0.00 C ATOM 566 O CYS A 41 1.784 1.007 -1.004 1.00 0.00 O ATOM 567 CB CYS A 41 1.688 0.062 2.029 1.00 0.00 C ATOM 568 SG CYS A 41 3.458 -0.340 1.858 1.00 0.00 S ATOM 0 H CYS A 41 1.824 -1.291 -0.721 1.00 0.00 H new ATOM 0 HA CYS A 41 -0.183 -0.408 1.151 1.00 0.00 H new ATOM 0 HB2 CYS A 41 1.591 1.124 2.256 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.286 -0.485 2.882 1.00 0.00 H new ATOM 573 N ALA A 42 -0.171 1.733 -0.180 1.00 0.00 N ATOM 574 CA ALA A 42 -0.243 2.844 -1.118 1.00 0.00 C ATOM 575 C ALA A 42 0.798 3.892 -0.798 1.00 0.00 C ATOM 576 O ALA A 42 1.245 4.017 0.342 1.00 0.00 O ATOM 577 CB ALA A 42 -1.621 3.477 -1.116 1.00 0.00 C ATOM 0 H ALA A 42 -0.957 1.665 0.466 1.00 0.00 H new ATOM 0 HA ALA A 42 -0.045 2.441 -2.111 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -1.643 4.303 -1.826 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -2.364 2.733 -1.402 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -1.848 3.851 -0.118 1.00 0.00 H new ATOM 583 N THR A 43 1.173 4.648 -1.809 1.00 0.00 N ATOM 584 CA THR A 43 2.156 5.698 -1.648 1.00 0.00 C ATOM 585 C THR A 43 1.454 7.052 -1.600 1.00 0.00 C ATOM 586 O THR A 43 2.074 8.115 -1.699 1.00 0.00 O ATOM 587 CB THR A 43 3.170 5.603 -2.785 1.00 0.00 C ATOM 588 OG1 THR A 43 2.552 5.832 -4.043 1.00 0.00 O ATOM 589 CG2 THR A 43 3.810 4.236 -2.844 1.00 0.00 C ATOM 0 H THR A 43 0.809 4.553 -2.757 1.00 0.00 H new ATOM 0 HA THR A 43 2.697 5.585 -0.709 1.00 0.00 H new ATOM 0 HB THR A 43 3.924 6.364 -2.584 1.00 0.00 H new ATOM 0 HG1 THR A 43 3.223 5.767 -4.754 1.00 0.00 H new ATOM 0 HG21 THR A 43 4.526 4.205 -3.665 1.00 0.00 H new ATOM 0 HG22 THR A 43 4.326 4.035 -1.905 1.00 0.00 H new ATOM 0 HG23 THR A 43 3.041 3.481 -3.005 1.00 0.00 H new ATOM 597 N THR A 44 0.141 6.983 -1.425 1.00 0.00 N ATOM 598 CA THR A 44 -0.707 8.157 -1.333 1.00 0.00 C ATOM 599 C THR A 44 -1.656 7.992 -0.149 1.00 0.00 C ATOM 600 O THR A 44 -1.967 6.863 0.241 1.00 0.00 O ATOM 601 CB THR A 44 -1.501 8.338 -2.635 1.00 0.00 C ATOM 602 OG1 THR A 44 -2.275 7.185 -2.925 1.00 0.00 O ATOM 603 CG2 THR A 44 -0.622 8.603 -3.839 1.00 0.00 C ATOM 0 H THR A 44 -0.367 6.102 -1.343 1.00 0.00 H new ATOM 0 HA THR A 44 -0.092 9.044 -1.183 1.00 0.00 H new ATOM 0 HB THR A 44 -2.136 9.207 -2.460 1.00 0.00 H new ATOM 0 HG1 THR A 44 -3.228 7.412 -2.886 1.00 0.00 H new ATOM 0 HG21 THR A 44 -1.245 8.721 -4.725 1.00 0.00 H new ATOM 0 HG22 THR A 44 -0.046 9.514 -3.676 1.00 0.00 H new ATOM 0 HG23 THR A 44 0.059 7.765 -3.984 1.00 0.00 H new ATOM 611 N ALA A 45 -2.106 9.105 0.425 1.00 0.00 N ATOM 612 CA ALA A 45 -3.020 9.058 1.569 1.00 0.00 C ATOM 613 C ALA A 45 -4.313 8.333 1.202 1.00 0.00 C ATOM 614 O ALA A 45 -4.867 7.577 2.002 1.00 0.00 O ATOM 615 CB ALA A 45 -3.316 10.461 2.075 1.00 0.00 C ATOM 0 H ALA A 45 -1.856 10.046 0.121 1.00 0.00 H new ATOM 0 HA ALA A 45 -2.535 8.500 2.370 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -3.996 10.405 2.925 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -2.387 10.940 2.385 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -3.777 11.045 1.279 1.00 0.00 H new ATOM 621 N ASN A 46 -4.772 8.541 -0.021 1.00 0.00 N ATOM 622 CA ASN A 46 -5.970 7.886 -0.509 1.00 0.00 C ATOM 623 C ASN A 46 -5.618 7.118 -1.772 1.00 0.00 C ATOM 624 O ASN A 46 -5.291 7.710 -2.804 1.00 0.00 O ATOM 625 CB ASN A 46 -7.088 8.900 -0.778 1.00 0.00 C ATOM 626 CG ASN A 46 -8.413 8.226 -1.056 1.00 0.00 C ATOM 627 OD1 ASN A 46 -8.571 7.523 -2.051 1.00 0.00 O ATOM 628 ND2 ASN A 46 -9.376 8.420 -0.164 1.00 0.00 N ATOM 0 H ASN A 46 -4.328 9.163 -0.697 1.00 0.00 H new ATOM 0 HA ASN A 46 -6.342 7.198 0.250 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -7.192 9.561 0.082 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -6.814 9.524 -1.629 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -10.286 7.978 -0.292 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -9.206 9.011 0.650 1.00 0.00 H new ATOM 635 N TYR A 47 -5.635 5.797 -1.678 1.00 0.00 N ATOM 636 CA TYR A 47 -5.275 4.952 -2.811 1.00 0.00 C ATOM 637 C TYR A 47 -6.390 4.869 -3.846 1.00 0.00 C ATOM 638 O TYR A 47 -6.118 4.741 -5.035 1.00 0.00 O ATOM 639 CB TYR A 47 -4.911 3.540 -2.347 1.00 0.00 C ATOM 640 CG TYR A 47 -4.413 2.676 -3.472 1.00 0.00 C ATOM 641 CD1 TYR A 47 -3.202 2.937 -4.086 1.00 0.00 C ATOM 642 CD2 TYR A 47 -5.164 1.615 -3.937 1.00 0.00 C ATOM 643 CE1 TYR A 47 -2.756 2.160 -5.128 1.00 0.00 C ATOM 644 CE2 TYR A 47 -4.722 0.830 -4.974 1.00 0.00 C ATOM 645 CZ TYR A 47 -3.522 1.106 -5.568 1.00 0.00 C ATOM 646 OH TYR A 47 -3.094 0.332 -6.611 1.00 0.00 O ATOM 0 H TYR A 47 -5.893 5.287 -0.833 1.00 0.00 H new ATOM 0 HA TYR A 47 -4.408 5.418 -3.280 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -4.145 3.601 -1.573 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -5.785 3.073 -1.894 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -2.598 3.763 -3.742 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -6.117 1.398 -3.477 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -1.808 2.376 -5.599 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -5.320 -0.001 -5.318 1.00 0.00 H new ATOM 0 HH TYR A 47 -2.151 0.099 -6.480 1.00 0.00 H new ATOM 656 N ASP A 48 -7.633 4.920 -3.390 1.00 0.00 N ATOM 657 CA ASP A 48 -8.786 4.833 -4.283 1.00 0.00 C ATOM 658 C ASP A 48 -8.765 5.919 -5.351 1.00 0.00 C ATOM 659 O ASP A 48 -9.257 5.715 -6.464 1.00 0.00 O ATOM 660 CB ASP A 48 -10.085 4.925 -3.483 1.00 0.00 C ATOM 661 CG ASP A 48 -10.454 3.614 -2.827 1.00 0.00 C ATOM 662 OD1 ASP A 48 -9.756 2.609 -3.064 1.00 0.00 O ATOM 663 OD2 ASP A 48 -11.456 3.586 -2.083 1.00 0.00 O ATOM 0 H ASP A 48 -7.872 5.022 -2.404 1.00 0.00 H new ATOM 0 HA ASP A 48 -8.732 3.867 -4.786 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -9.983 5.695 -2.718 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -10.894 5.237 -4.144 1.00 0.00 H new ATOM 668 N ASP A 49 -8.218 7.074 -5.009 1.00 0.00 N ATOM 669 CA ASP A 49 -8.158 8.193 -5.938 1.00 0.00 C ATOM 670 C ASP A 49 -6.897 8.181 -6.804 1.00 0.00 C ATOM 671 O ASP A 49 -6.982 8.121 -8.033 1.00 0.00 O ATOM 672 CB ASP A 49 -8.251 9.518 -5.177 1.00 0.00 C ATOM 673 CG ASP A 49 -9.663 9.824 -4.739 1.00 0.00 C ATOM 674 OD1 ASP A 49 -10.543 9.922 -5.614 1.00 0.00 O ATOM 675 OD2 ASP A 49 -9.898 9.973 -3.524 1.00 0.00 O ATOM 0 H ASP A 49 -7.808 7.262 -4.094 1.00 0.00 H new ATOM 0 HA ASP A 49 -9.010 8.088 -6.610 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -7.601 9.480 -4.303 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -7.885 10.326 -5.811 1.00 0.00 H new ATOM 680 N ASP A 50 -5.735 8.283 -6.167 1.00 0.00 N ATOM 681 CA ASP A 50 -4.458 8.339 -6.890 1.00 0.00 C ATOM 682 C ASP A 50 -4.019 6.996 -7.474 1.00 0.00 C ATOM 683 O ASP A 50 -3.306 6.968 -8.478 1.00 0.00 O ATOM 684 CB ASP A 50 -3.349 8.875 -5.981 1.00 0.00 C ATOM 685 CG ASP A 50 -3.567 10.312 -5.565 1.00 0.00 C ATOM 686 OD1 ASP A 50 -4.508 10.576 -4.794 1.00 0.00 O ATOM 687 OD2 ASP A 50 -2.792 11.179 -6.009 1.00 0.00 O ATOM 0 H ASP A 50 -5.646 8.329 -5.152 1.00 0.00 H new ATOM 0 HA ASP A 50 -4.627 9.014 -7.729 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -3.284 8.251 -5.090 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -2.393 8.793 -6.498 1.00 0.00 H new ATOM 692 N ARG A 51 -4.444 5.896 -6.857 1.00 0.00 N ATOM 693 CA ARG A 51 -4.103 4.550 -7.307 1.00 0.00 C ATOM 694 C ARG A 51 -2.615 4.337 -7.588 1.00 0.00 C ATOM 695 O ARG A 51 -2.230 3.757 -8.607 1.00 0.00 O ATOM 696 CB ARG A 51 -4.954 4.173 -8.500 1.00 0.00 C ATOM 697 CG ARG A 51 -6.382 3.933 -8.093 1.00 0.00 C ATOM 698 CD ARG A 51 -6.733 2.460 -8.082 1.00 0.00 C ATOM 699 NE ARG A 51 -6.611 1.840 -9.400 1.00 0.00 N ATOM 700 CZ ARG A 51 -5.575 1.099 -9.788 1.00 0.00 C ATOM 701 NH1 ARG A 51 -4.563 0.868 -8.961 1.00 0.00 N ATOM 702 NH2 ARG A 51 -5.558 0.580 -11.004 1.00 0.00 N ATOM 0 H ARG A 51 -5.037 5.914 -6.027 1.00 0.00 H new ATOM 0 HA ARG A 51 -4.325 3.881 -6.475 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -4.914 4.968 -9.245 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -4.551 3.276 -8.969 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -6.551 4.353 -7.101 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -7.047 4.458 -8.779 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -6.081 1.941 -7.379 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -7.754 2.337 -7.720 1.00 0.00 H new ATOM 0 HE ARG A 51 -7.370 1.985 -10.066 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -4.575 1.259 -8.019 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -3.774 0.299 -9.267 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -6.337 0.748 -11.641 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -4.766 0.012 -11.305 1.00 0.00 H new ATOM 716 N LYS A 52 -1.788 4.741 -6.638 1.00 0.00 N ATOM 717 CA LYS A 52 -0.353 4.530 -6.732 1.00 0.00 C ATOM 718 C LYS A 52 0.069 3.698 -5.539 1.00 0.00 C ATOM 719 O LYS A 52 -0.156 4.076 -4.389 1.00 0.00 O ATOM 720 CB LYS A 52 0.412 5.848 -6.814 1.00 0.00 C ATOM 721 CG LYS A 52 0.303 6.506 -8.183 1.00 0.00 C ATOM 722 CD LYS A 52 0.972 7.870 -8.224 1.00 0.00 C ATOM 723 CE LYS A 52 0.792 8.528 -9.585 1.00 0.00 C ATOM 724 NZ LYS A 52 1.645 9.738 -9.752 1.00 0.00 N ATOM 0 H LYS A 52 -2.088 5.219 -5.789 1.00 0.00 H new ATOM 0 HA LYS A 52 -0.114 4.000 -7.654 1.00 0.00 H new ATOM 0 HB2 LYS A 52 0.032 6.532 -6.055 1.00 0.00 H new ATOM 0 HB3 LYS A 52 1.462 5.669 -6.584 1.00 0.00 H new ATOM 0 HG2 LYS A 52 0.758 5.858 -8.932 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -0.749 6.612 -8.450 1.00 0.00 H new ATOM 0 HD2 LYS A 52 0.549 8.509 -7.449 1.00 0.00 H new ATOM 0 HD3 LYS A 52 2.035 7.764 -8.006 1.00 0.00 H new ATOM 0 HE2 LYS A 52 1.032 7.808 -10.367 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -0.254 8.804 -9.716 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 1.485 10.148 -10.694 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 1.400 10.439 -9.023 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 2.646 9.473 -9.655 1.00 0.00 H new ATOM 738 N TRP A 53 0.584 2.514 -5.818 1.00 0.00 N ATOM 739 CA TRP A 53 0.925 1.577 -4.768 1.00 0.00 C ATOM 740 C TRP A 53 2.336 1.021 -4.872 1.00 0.00 C ATOM 741 O TRP A 53 3.081 1.311 -5.810 1.00 0.00 O ATOM 742 CB TRP A 53 -0.073 0.438 -4.831 1.00 0.00 C ATOM 743 CG TRP A 53 0.026 -0.378 -6.072 1.00 0.00 C ATOM 744 CD1 TRP A 53 -0.209 -0.007 -7.369 1.00 0.00 C ATOM 745 CD2 TRP A 53 0.418 -1.725 -6.106 1.00 0.00 C ATOM 746 NE1 TRP A 53 0.004 -1.080 -8.201 1.00 0.00 N ATOM 747 CE2 TRP A 53 0.389 -2.154 -7.439 1.00 0.00 C ATOM 748 CE3 TRP A 53 0.781 -2.599 -5.110 1.00 0.00 C ATOM 749 CZ2 TRP A 53 0.723 -3.454 -7.802 1.00 0.00 C ATOM 750 CZ3 TRP A 53 1.118 -3.894 -5.456 1.00 0.00 C ATOM 751 CH2 TRP A 53 1.083 -4.315 -6.796 1.00 0.00 C ATOM 0 H TRP A 53 0.774 2.181 -6.763 1.00 0.00 H new ATOM 0 HA TRP A 53 0.886 2.111 -3.819 1.00 0.00 H new ATOM 0 HB2 TRP A 53 0.075 -0.211 -3.968 1.00 0.00 H new ATOM 0 HB3 TRP A 53 -1.081 0.846 -4.754 1.00 0.00 H new ATOM 0 HD1 TRP A 53 -0.515 0.978 -7.689 1.00 0.00 H new ATOM 0 HE1 TRP A 53 -0.106 -1.078 -9.215 1.00 0.00 H new ATOM 0 HE3 TRP A 53 0.803 -2.281 -4.078 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 0.700 -3.773 -8.834 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 1.412 -4.592 -4.686 1.00 0.00 H new ATOM 0 HH2 TRP A 53 1.344 -5.334 -7.039 1.00 0.00 H new ATOM 762 N GLY A 54 2.663 0.203 -3.883 1.00 0.00 N ATOM 763 CA GLY A 54 3.951 -0.451 -3.791 1.00 0.00 C ATOM 764 C GLY A 54 3.896 -1.538 -2.737 1.00 0.00 C ATOM 765 O GLY A 54 3.161 -1.403 -1.765 1.00 0.00 O ATOM 0 H GLY A 54 2.031 -0.025 -3.115 1.00 0.00 H new ATOM 0 HA2 GLY A 54 4.222 -0.880 -4.756 1.00 0.00 H new ATOM 0 HA3 GLY A 54 4.722 0.276 -3.537 1.00 0.00 H new ATOM 769 N PHE A 55 4.638 -2.622 -2.929 1.00 0.00 N ATOM 770 CA PHE A 55 4.638 -3.730 -1.984 1.00 0.00 C ATOM 771 C PHE A 55 5.155 -3.319 -0.612 1.00 0.00 C ATOM 772 O PHE A 55 5.888 -2.340 -0.468 1.00 0.00 O ATOM 773 CB PHE A 55 5.475 -4.892 -2.514 1.00 0.00 C ATOM 774 CG PHE A 55 4.776 -5.747 -3.527 1.00 0.00 C ATOM 775 CD1 PHE A 55 3.398 -5.726 -3.639 1.00 0.00 C ATOM 776 CD2 PHE A 55 5.499 -6.605 -4.344 1.00 0.00 C ATOM 777 CE1 PHE A 55 2.751 -6.539 -4.548 1.00 0.00 C ATOM 778 CE2 PHE A 55 4.855 -7.417 -5.259 1.00 0.00 C ATOM 779 CZ PHE A 55 3.482 -7.384 -5.360 1.00 0.00 C ATOM 0 H PHE A 55 5.249 -2.757 -3.734 1.00 0.00 H new ATOM 0 HA PHE A 55 3.601 -4.045 -1.873 1.00 0.00 H new ATOM 0 HB2 PHE A 55 6.387 -4.494 -2.960 1.00 0.00 H new ATOM 0 HB3 PHE A 55 5.778 -5.518 -1.675 1.00 0.00 H new ATOM 0 HD1 PHE A 55 2.821 -5.066 -3.008 1.00 0.00 H new ATOM 0 HD2 PHE A 55 6.576 -6.639 -4.264 1.00 0.00 H new ATOM 0 HE1 PHE A 55 1.674 -6.514 -4.624 1.00 0.00 H new ATOM 0 HE2 PHE A 55 5.428 -8.076 -5.894 1.00 0.00 H new ATOM 0 HZ PHE A 55 2.977 -8.018 -6.074 1.00 0.00 H new ATOM 789 N CYS A 56 4.764 -4.096 0.389 1.00 0.00 N ATOM 790 CA CYS A 56 5.165 -3.859 1.767 1.00 0.00 C ATOM 791 C CYS A 56 6.624 -4.256 1.950 1.00 0.00 C ATOM 792 O CYS A 56 7.046 -5.306 1.469 1.00 0.00 O ATOM 793 CB CYS A 56 4.278 -4.682 2.706 1.00 0.00 C ATOM 794 SG CYS A 56 4.454 -4.277 4.471 1.00 0.00 S ATOM 0 H CYS A 56 4.160 -4.909 0.267 1.00 0.00 H new ATOM 0 HA CYS A 56 5.051 -2.801 2.003 1.00 0.00 H new ATOM 0 HB2 CYS A 56 3.237 -4.540 2.417 1.00 0.00 H new ATOM 0 HB3 CYS A 56 4.506 -5.739 2.565 1.00 0.00 H new