USER MOD reduce.3.24.130724 H: found=0, std=0, add=320, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 323 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 5 THR OG1 : rot -93:sc= 0.676 USER MOD Single : A 9 ASN :FLIP amide:sc= -0.257 F(o=-3.4,f=-0.26) 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+ 171:sc= 0 (180deg=-0.104) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 175:sc= 0.0959 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ -155:sc= -0.147 (180deg=-0.696) USER MOD Single : A 39 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot -150:sc= 0 USER MOD Single : A 46 ASN : amide:sc= 0.224 K(o=0.22,f=-5.2!) USER MOD Single : A 47 TYR OH : rot 1:sc= 1.36 USER MOD Single : A 52 LYS NZ :NH3+ 154:sc= 1.21 (180deg=0.611) USER MOD ----------------------------------------------------------------- ATOM 64 N THR A 5 9.517 1.830 -1.088 1.00 0.00 N ATOM 65 CA THR A 5 8.687 0.650 -1.227 1.00 0.00 C ATOM 66 C THR A 5 9.344 -0.409 -2.107 1.00 0.00 C ATOM 67 O THR A 5 10.412 -0.206 -2.689 1.00 0.00 O ATOM 68 CB THR A 5 7.343 1.047 -1.837 1.00 0.00 C ATOM 69 OG1 THR A 5 7.542 1.926 -2.927 1.00 0.00 O ATOM 70 CG2 THR A 5 6.404 1.731 -0.876 1.00 0.00 C ATOM 0 HA THR A 5 8.547 0.222 -0.234 1.00 0.00 H new ATOM 0 HB THR A 5 6.885 0.107 -2.144 1.00 0.00 H new ATOM 0 HG1 THR A 5 7.498 2.853 -2.612 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.475 1.979 -1.389 1.00 0.00 H new ATOM 0 HG22 THR A 5 6.190 1.065 -0.040 1.00 0.00 H new ATOM 0 HG23 THR A 5 6.867 2.645 -0.503 1.00 0.00 H new ATOM 78 N VAL A 6 8.646 -1.521 -2.223 1.00 0.00 N ATOM 79 CA VAL A 6 9.028 -2.642 -3.033 1.00 0.00 C ATOM 80 C VAL A 6 7.781 -3.002 -3.791 1.00 0.00 C ATOM 81 O VAL A 6 6.713 -2.603 -3.371 1.00 0.00 O ATOM 82 CB VAL A 6 9.523 -3.818 -2.149 1.00 0.00 C ATOM 83 CG1 VAL A 6 8.897 -3.773 -0.764 1.00 0.00 C ATOM 84 CG2 VAL A 6 9.245 -5.167 -2.772 1.00 0.00 C ATOM 0 H VAL A 6 7.763 -1.666 -1.733 1.00 0.00 H new ATOM 0 HA VAL A 6 9.856 -2.412 -3.704 1.00 0.00 H new ATOM 0 HB VAL A 6 10.603 -3.694 -2.065 1.00 0.00 H new ATOM 0 HG11 VAL A 6 9.265 -4.610 -0.171 1.00 0.00 H new ATOM 0 HG12 VAL A 6 9.164 -2.836 -0.274 1.00 0.00 H new ATOM 0 HG13 VAL A 6 7.813 -3.840 -0.852 1.00 0.00 H new ATOM 0 HG21 VAL A 6 9.611 -5.954 -2.113 1.00 0.00 H new ATOM 0 HG22 VAL A 6 8.171 -5.286 -2.918 1.00 0.00 H new ATOM 0 HG23 VAL A 6 9.752 -5.235 -3.735 1.00 0.00 H new ATOM 94 N GLY A 7 7.869 -3.701 -4.893 1.00 0.00 N ATOM 95 CA GLY A 7 6.641 -4.002 -5.595 1.00 0.00 C ATOM 96 C GLY A 7 6.018 -2.746 -6.165 1.00 0.00 C ATOM 97 O GLY A 7 6.726 -1.791 -6.493 1.00 0.00 O ATOM 0 H GLY A 7 8.728 -4.058 -5.310 1.00 0.00 H new ATOM 0 HA2 GLY A 7 6.842 -4.709 -6.400 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.938 -4.484 -4.915 1.00 0.00 H new ATOM 101 N GLY A 8 4.691 -2.735 -6.214 1.00 0.00 N ATOM 102 CA GLY A 8 3.941 -1.578 -6.682 1.00 0.00 C ATOM 103 C GLY A 8 4.467 -0.940 -7.952 1.00 0.00 C ATOM 104 O GLY A 8 4.961 -1.623 -8.852 1.00 0.00 O ATOM 0 H GLY A 8 4.108 -3.523 -5.932 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.906 -1.878 -6.847 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.933 -0.826 -5.893 1.00 0.00 H new ATOM 108 N ASN A 9 4.355 0.385 -8.009 1.00 0.00 N ATOM 109 CA ASN A 9 4.812 1.163 -9.160 1.00 0.00 C ATOM 110 C ASN A 9 5.097 2.611 -8.760 1.00 0.00 C ATOM 111 O ASN A 9 4.966 3.534 -9.567 1.00 0.00 O ATOM 112 CB ASN A 9 3.792 1.109 -10.318 1.00 0.00 C ATOM 113 CG ASN A 9 2.392 1.598 -9.972 1.00 0.00 C ATOM 114 OD1 ASN A 9 2.199 2.034 -8.747 1.00 0.00 O flip ATOM 115 ND2 ASN A 9 1.492 1.578 -10.814 1.00 0.00 N flip ATOM 0 H ASN A 9 3.947 0.948 -7.263 1.00 0.00 H new ATOM 0 HA ASN A 9 5.741 0.714 -9.513 1.00 0.00 H new ATOM 0 HB2 ASN A 9 4.174 1.707 -11.146 1.00 0.00 H new ATOM 0 HB3 ASN A 9 3.723 0.081 -10.673 1.00 0.00 H new ATOM 0 HD21 ASN A 9 1.681 1.232 -11.755 1.00 0.00 H new ATOM 0 HD22 ASN A 9 0.558 1.907 -10.570 1.00 0.00 H new ATOM 147 N ALA A 13 8.598 6.125 -3.685 1.00 0.00 N ATOM 148 CA ALA A 13 7.657 6.729 -2.748 1.00 0.00 C ATOM 149 C ALA A 13 7.380 5.801 -1.575 1.00 0.00 C ATOM 150 O ALA A 13 7.321 4.589 -1.746 1.00 0.00 O ATOM 151 CB ALA A 13 6.355 7.071 -3.453 1.00 0.00 C ATOM 0 HA ALA A 13 8.108 7.644 -2.364 1.00 0.00 H new ATOM 0 HB1 ALA A 13 5.663 7.521 -2.741 1.00 0.00 H new ATOM 0 HB2 ALA A 13 6.553 7.775 -4.261 1.00 0.00 H new ATOM 0 HB3 ALA A 13 5.914 6.163 -3.863 1.00 0.00 H new ATOM 157 N PRO A 14 7.196 6.356 -0.367 1.00 0.00 N ATOM 158 CA PRO A 14 6.912 5.563 0.823 1.00 0.00 C ATOM 159 C PRO A 14 5.411 5.312 0.991 1.00 0.00 C ATOM 160 O PRO A 14 4.591 5.963 0.340 1.00 0.00 O ATOM 161 CB PRO A 14 7.443 6.449 1.948 1.00 0.00 C ATOM 162 CG PRO A 14 7.284 7.854 1.454 1.00 0.00 C ATOM 163 CD PRO A 14 7.241 7.798 -0.061 1.00 0.00 C ATOM 0 HA PRO A 14 7.364 4.572 0.792 1.00 0.00 H new ATOM 0 HB2 PRO A 14 6.884 6.291 2.870 1.00 0.00 H new ATOM 0 HB3 PRO A 14 8.487 6.225 2.166 1.00 0.00 H new ATOM 0 HG2 PRO A 14 6.370 8.299 1.848 1.00 0.00 H new ATOM 0 HG3 PRO A 14 8.113 8.476 1.792 1.00 0.00 H new ATOM 0 HD2 PRO A 14 6.367 8.316 -0.454 1.00 0.00 H new ATOM 0 HD3 PRO A 14 8.118 8.272 -0.502 1.00 0.00 H new ATOM 171 N CYS A 15 5.047 4.378 1.864 1.00 0.00 N ATOM 172 CA CYS A 15 3.637 4.074 2.092 1.00 0.00 C ATOM 173 C CYS A 15 3.017 5.089 3.051 1.00 0.00 C ATOM 174 O CYS A 15 3.442 5.215 4.199 1.00 0.00 O ATOM 175 CB CYS A 15 3.462 2.649 2.622 1.00 0.00 C ATOM 176 SG CYS A 15 4.021 1.365 1.454 1.00 0.00 S ATOM 0 H CYS A 15 5.699 3.824 2.419 1.00 0.00 H new ATOM 0 HA CYS A 15 3.117 4.142 1.137 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.016 2.546 3.555 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.410 2.483 2.856 1.00 0.00 H new ATOM 181 N VAL A 16 2.013 5.813 2.568 1.00 0.00 N ATOM 182 CA VAL A 16 1.330 6.822 3.369 1.00 0.00 C ATOM 183 C VAL A 16 0.267 6.184 4.253 1.00 0.00 C ATOM 184 O VAL A 16 -0.689 5.588 3.759 1.00 0.00 O ATOM 185 CB VAL A 16 0.671 7.880 2.462 1.00 0.00 C ATOM 186 CG1 VAL A 16 -0.027 8.956 3.269 1.00 0.00 C ATOM 187 CG2 VAL A 16 1.701 8.511 1.549 1.00 0.00 C ATOM 0 H VAL A 16 1.652 5.718 1.619 1.00 0.00 H new ATOM 0 HA VAL A 16 2.076 7.304 4.001 1.00 0.00 H new ATOM 0 HB VAL A 16 -0.080 7.368 1.861 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -0.479 9.682 2.593 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -0.803 8.503 3.886 1.00 0.00 H new ATOM 0 HG13 VAL A 16 0.698 9.458 3.910 1.00 0.00 H new ATOM 0 HG21 VAL A 16 1.218 9.255 0.916 1.00 0.00 H new ATOM 0 HG22 VAL A 16 2.474 8.991 2.149 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.153 7.741 0.924 1.00 0.00 H new ATOM 197 N PHE A 17 0.439 6.311 5.561 1.00 0.00 N ATOM 198 CA PHE A 17 -0.499 5.754 6.514 1.00 0.00 C ATOM 199 C PHE A 17 -1.190 6.859 7.291 1.00 0.00 C ATOM 200 O PHE A 17 -0.544 7.798 7.759 1.00 0.00 O ATOM 201 CB PHE A 17 0.217 4.808 7.477 1.00 0.00 C ATOM 202 CG PHE A 17 0.661 3.523 6.847 1.00 0.00 C ATOM 203 CD1 PHE A 17 0.155 3.115 5.628 1.00 0.00 C ATOM 204 CD2 PHE A 17 1.596 2.730 7.476 1.00 0.00 C ATOM 205 CE1 PHE A 17 0.578 1.936 5.047 1.00 0.00 C ATOM 206 CE2 PHE A 17 2.031 1.553 6.904 1.00 0.00 C ATOM 207 CZ PHE A 17 1.523 1.149 5.683 1.00 0.00 C ATOM 0 H PHE A 17 1.227 6.800 5.985 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.252 5.191 5.962 1.00 0.00 H new ATOM 0 HB2 PHE A 17 1.087 5.317 7.892 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -0.448 4.582 8.311 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -0.580 3.725 5.124 1.00 0.00 H new ATOM 0 HD2 PHE A 17 1.995 3.035 8.432 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.171 1.627 4.095 1.00 0.00 H new ATOM 0 HE2 PHE A 17 2.768 0.947 7.410 1.00 0.00 H new ATOM 0 HZ PHE A 17 1.860 0.228 5.230 1.00 0.00 H new ATOM 217 N PRO A 18 -2.514 6.763 7.444 1.00 0.00 N ATOM 218 CA PRO A 18 -3.304 5.663 6.902 1.00 0.00 C ATOM 219 C PRO A 18 -3.733 5.896 5.457 1.00 0.00 C ATOM 220 O PRO A 18 -4.187 6.985 5.101 1.00 0.00 O ATOM 221 CB PRO A 18 -4.538 5.627 7.815 1.00 0.00 C ATOM 222 CG PRO A 18 -4.519 6.892 8.623 1.00 0.00 C ATOM 223 CD PRO A 18 -3.352 7.723 8.156 1.00 0.00 C ATOM 0 HA PRO A 18 -2.733 4.735 6.882 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -5.453 5.559 7.226 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -4.512 4.753 8.465 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -5.453 7.440 8.496 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -4.425 6.665 9.685 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -3.673 8.536 7.505 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -2.821 8.176 8.993 1.00 0.00 H new ATOM 231 N PHE A 19 -3.628 4.862 4.633 1.00 0.00 N ATOM 232 CA PHE A 19 -4.058 4.975 3.249 1.00 0.00 C ATOM 233 C PHE A 19 -5.416 4.332 3.112 1.00 0.00 C ATOM 234 O PHE A 19 -5.631 3.222 3.573 1.00 0.00 O ATOM 235 CB PHE A 19 -3.072 4.355 2.259 1.00 0.00 C ATOM 236 CG PHE A 19 -2.933 2.858 2.320 1.00 0.00 C ATOM 237 CD1 PHE A 19 -2.186 2.257 3.312 1.00 0.00 C ATOM 238 CD2 PHE A 19 -3.532 2.057 1.362 1.00 0.00 C ATOM 239 CE1 PHE A 19 -2.032 0.885 3.345 1.00 0.00 C ATOM 240 CE2 PHE A 19 -3.386 0.688 1.388 1.00 0.00 C ATOM 241 CZ PHE A 19 -2.631 0.100 2.383 1.00 0.00 C ATOM 0 H PHE A 19 -3.255 3.950 4.895 1.00 0.00 H new ATOM 0 HA PHE A 19 -4.106 6.035 3.000 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -3.378 4.631 1.250 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -2.091 4.799 2.427 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -1.717 2.866 4.071 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -4.123 2.513 0.582 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.442 0.427 4.125 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.860 0.077 0.634 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.510 -0.973 2.408 1.00 0.00 H new ATOM 251 N THR A 20 -6.347 5.035 2.524 1.00 0.00 N ATOM 252 CA THR A 20 -7.695 4.509 2.404 1.00 0.00 C ATOM 253 C THR A 20 -7.910 3.743 1.104 1.00 0.00 C ATOM 254 O THR A 20 -7.668 4.257 0.009 1.00 0.00 O ATOM 255 CB THR A 20 -8.696 5.661 2.510 1.00 0.00 C ATOM 256 OG1 THR A 20 -8.359 6.509 3.596 1.00 0.00 O ATOM 257 CG2 THR A 20 -10.129 5.218 2.706 1.00 0.00 C ATOM 0 H THR A 20 -6.208 5.962 2.123 1.00 0.00 H new ATOM 0 HA THR A 20 -7.849 3.799 3.216 1.00 0.00 H new ATOM 0 HB THR A 20 -8.632 6.180 1.554 1.00 0.00 H new ATOM 0 HG1 THR A 20 -9.006 7.243 3.651 1.00 0.00 H new ATOM 0 HG21 THR A 20 -10.775 6.094 2.772 1.00 0.00 H new ATOM 0 HG22 THR A 20 -10.438 4.602 1.862 1.00 0.00 H new ATOM 0 HG23 THR A 20 -10.208 4.639 3.626 1.00 0.00 H new ATOM 265 N PHE A 21 -8.396 2.517 1.247 1.00 0.00 N ATOM 266 CA PHE A 21 -8.694 1.662 0.113 1.00 0.00 C ATOM 267 C PHE A 21 -10.087 1.089 0.296 1.00 0.00 C ATOM 268 O PHE A 21 -10.455 0.716 1.406 1.00 0.00 O ATOM 269 CB PHE A 21 -7.681 0.535 0.024 1.00 0.00 C ATOM 270 CG PHE A 21 -7.612 -0.153 -1.307 1.00 0.00 C ATOM 271 CD1 PHE A 21 -8.087 0.437 -2.469 1.00 0.00 C ATOM 272 CD2 PHE A 21 -7.040 -1.403 -1.389 1.00 0.00 C ATOM 273 CE1 PHE A 21 -7.981 -0.222 -3.681 1.00 0.00 C ATOM 274 CE2 PHE A 21 -6.941 -2.067 -2.587 1.00 0.00 C ATOM 275 CZ PHE A 21 -7.407 -1.477 -3.741 1.00 0.00 C ATOM 0 H PHE A 21 -8.593 2.091 2.152 1.00 0.00 H new ATOM 0 HA PHE A 21 -8.644 2.242 -0.809 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.695 0.934 0.261 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -7.917 -0.206 0.787 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -8.542 1.416 -2.428 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -6.661 -1.871 -0.492 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -8.348 0.246 -4.582 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -6.498 -3.051 -2.624 1.00 0.00 H new ATOM 0 HZ PHE A 21 -7.324 -1.992 -4.687 1.00 0.00 H new ATOM 285 N LEU A 22 -10.820 0.971 -0.802 1.00 0.00 N ATOM 286 CA LEU A 22 -12.151 0.418 -0.843 1.00 0.00 C ATOM 287 C LEU A 22 -13.023 0.823 0.352 1.00 0.00 C ATOM 288 O LEU A 22 -13.814 0.023 0.859 1.00 0.00 O ATOM 289 CB LEU A 22 -11.984 -1.071 -0.941 1.00 0.00 C ATOM 290 CG LEU A 22 -11.280 -1.584 -2.203 1.00 0.00 C ATOM 291 CD1 LEU A 22 -11.109 -0.525 -3.276 1.00 0.00 C ATOM 292 CD2 LEU A 22 -9.980 -2.228 -1.824 1.00 0.00 C ATOM 0 H LEU A 22 -10.485 1.271 -1.718 1.00 0.00 H new ATOM 0 HA LEU A 22 -12.690 0.816 -1.702 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -11.423 -1.412 -0.071 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -12.970 -1.532 -0.885 1.00 0.00 H new ATOM 0 HG LEU A 22 -11.926 -2.333 -2.661 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -10.604 -0.959 -4.139 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -12.088 -0.152 -3.578 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -10.513 0.298 -2.883 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -9.480 -2.593 -2.721 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -9.344 -1.497 -1.325 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -10.171 -3.063 -1.150 1.00 0.00 H new ATOM 304 N GLY A 23 -12.888 2.079 0.774 1.00 0.00 N ATOM 305 CA GLY A 23 -13.683 2.596 1.877 1.00 0.00 C ATOM 306 C GLY A 23 -13.073 2.410 3.259 1.00 0.00 C ATOM 307 O GLY A 23 -13.603 2.945 4.235 1.00 0.00 O ATOM 0 H GLY A 23 -12.238 2.752 0.368 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -13.854 3.660 1.713 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -14.659 2.110 1.860 1.00 0.00 H new ATOM 311 N ASN A 24 -11.982 1.654 3.375 1.00 0.00 N ATOM 312 CA ASN A 24 -11.367 1.425 4.676 1.00 0.00 C ATOM 313 C ASN A 24 -10.021 2.126 4.804 1.00 0.00 C ATOM 314 O ASN A 24 -9.208 2.103 3.881 1.00 0.00 O ATOM 315 CB ASN A 24 -11.176 -0.071 4.890 1.00 0.00 C ATOM 316 CG ASN A 24 -12.480 -0.823 4.883 1.00 0.00 C ATOM 317 OD1 ASN A 24 -13.272 -0.735 5.820 1.00 0.00 O ATOM 318 ND2 ASN A 24 -12.717 -1.556 3.811 1.00 0.00 N ATOM 0 H ASN A 24 -11.513 1.196 2.593 1.00 0.00 H new ATOM 0 HA ASN A 24 -12.033 1.838 5.434 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -10.527 -0.467 4.109 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -10.669 -0.237 5.840 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -13.588 -2.081 3.734 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -12.029 -1.597 3.059 1.00 0.00 H new ATOM 325 N LYS A 25 -9.783 2.729 5.964 1.00 0.00 N ATOM 326 CA LYS A 25 -8.543 3.404 6.241 1.00 0.00 C ATOM 327 C LYS A 25 -7.501 2.377 6.660 1.00 0.00 C ATOM 328 O LYS A 25 -7.708 1.636 7.622 1.00 0.00 O ATOM 329 CB LYS A 25 -8.789 4.398 7.359 1.00 0.00 C ATOM 330 CG LYS A 25 -9.843 5.435 7.013 1.00 0.00 C ATOM 331 CD LYS A 25 -10.219 6.269 8.223 1.00 0.00 C ATOM 332 CE LYS A 25 -11.168 7.401 7.846 1.00 0.00 C ATOM 333 NZ LYS A 25 -12.424 6.900 7.223 1.00 0.00 N ATOM 0 H LYS A 25 -10.453 2.757 6.733 1.00 0.00 H new ATOM 0 HA LYS A 25 -8.178 3.929 5.359 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -9.098 3.859 8.255 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.854 4.905 7.599 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.469 6.086 6.223 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -10.731 4.937 6.623 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -10.689 5.633 8.973 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -9.318 6.683 8.675 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -11.412 7.979 8.737 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -10.666 8.078 7.154 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -13.099 7.685 7.123 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -12.212 6.504 6.285 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -12.839 6.161 7.825 1.00 0.00 H new ATOM 347 N TYR A 26 -6.402 2.304 5.927 1.00 0.00 N ATOM 348 CA TYR A 26 -5.369 1.329 6.223 1.00 0.00 C ATOM 349 C TYR A 26 -4.182 1.984 6.888 1.00 0.00 C ATOM 350 O TYR A 26 -3.382 2.673 6.257 1.00 0.00 O ATOM 351 CB TYR A 26 -4.937 0.620 4.953 1.00 0.00 C ATOM 352 CG TYR A 26 -6.054 -0.126 4.265 1.00 0.00 C ATOM 353 CD1 TYR A 26 -7.256 -0.388 4.904 1.00 0.00 C ATOM 354 CD2 TYR A 26 -5.894 -0.577 2.974 1.00 0.00 C ATOM 355 CE1 TYR A 26 -8.264 -1.074 4.266 1.00 0.00 C ATOM 356 CE2 TYR A 26 -6.892 -1.269 2.328 1.00 0.00 C ATOM 357 CZ TYR A 26 -8.080 -1.515 2.978 1.00 0.00 C ATOM 358 OH TYR A 26 -9.087 -2.206 2.339 1.00 0.00 O ATOM 0 H TYR A 26 -6.204 2.905 5.127 1.00 0.00 H new ATOM 0 HA TYR A 26 -5.782 0.594 6.914 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -4.522 1.353 4.261 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -4.137 -0.081 5.193 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -7.404 -0.048 5.919 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -4.965 -0.383 2.458 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -9.197 -1.265 4.776 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -6.744 -1.617 1.316 1.00 0.00 H new ATOM 0 HH TYR A 26 -8.796 -2.445 1.434 1.00 0.00 H new ATOM 368 N GLU A 27 -4.097 1.759 8.171 1.00 0.00 N ATOM 369 CA GLU A 27 -3.039 2.312 8.995 1.00 0.00 C ATOM 370 C GLU A 27 -1.787 1.441 8.946 1.00 0.00 C ATOM 371 O GLU A 27 -0.717 1.832 9.418 1.00 0.00 O ATOM 372 CB GLU A 27 -3.567 2.462 10.411 1.00 0.00 C ATOM 373 CG GLU A 27 -4.918 3.158 10.458 1.00 0.00 C ATOM 374 CD GLU A 27 -5.385 3.452 11.859 1.00 0.00 C ATOM 375 OE1 GLU A 27 -4.686 4.198 12.564 1.00 0.00 O ATOM 376 OE2 GLU A 27 -6.454 2.946 12.254 1.00 0.00 O ATOM 0 H GLU A 27 -4.763 1.182 8.685 1.00 0.00 H new ATOM 0 HA GLU A 27 -2.745 3.290 8.614 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -3.653 1.477 10.869 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -2.849 3.028 11.005 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -4.858 4.091 9.898 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -5.659 2.534 9.958 1.00 0.00 H new ATOM 383 N SER A 28 -1.936 0.277 8.348 1.00 0.00 N ATOM 384 CA SER A 28 -0.857 -0.663 8.177 1.00 0.00 C ATOM 385 C SER A 28 -0.941 -1.237 6.766 1.00 0.00 C ATOM 386 O SER A 28 -1.700 -0.724 5.944 1.00 0.00 O ATOM 387 CB SER A 28 -0.977 -1.763 9.224 1.00 0.00 C ATOM 388 OG SER A 28 -2.305 -2.256 9.313 1.00 0.00 O ATOM 0 H SER A 28 -2.824 -0.044 7.963 1.00 0.00 H new ATOM 0 HA SER A 28 0.109 -0.175 8.307 1.00 0.00 H new ATOM 0 HB2 SER A 28 -0.301 -2.580 8.973 1.00 0.00 H new ATOM 0 HB3 SER A 28 -0.665 -1.378 10.195 1.00 0.00 H new ATOM 0 HG SER A 28 -2.347 -2.961 9.992 1.00 0.00 H new ATOM 394 N CYS A 29 -0.200 -2.301 6.475 1.00 0.00 N ATOM 395 CA CYS A 29 -0.270 -2.901 5.153 1.00 0.00 C ATOM 396 C CYS A 29 -1.609 -3.595 4.968 1.00 0.00 C ATOM 397 O CYS A 29 -2.385 -3.749 5.910 1.00 0.00 O ATOM 398 CB CYS A 29 0.859 -3.900 4.922 1.00 0.00 C ATOM 399 SG CYS A 29 2.503 -3.142 4.740 1.00 0.00 S ATOM 0 H CYS A 29 0.443 -2.756 7.123 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.163 -2.099 4.423 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.885 -4.601 5.757 1.00 0.00 H new ATOM 0 HB3 CYS A 29 0.638 -4.480 4.026 1.00 0.00 H new ATOM 404 N THR A 30 -1.864 -4.013 3.752 1.00 0.00 N ATOM 405 CA THR A 30 -3.100 -4.692 3.421 1.00 0.00 C ATOM 406 C THR A 30 -2.850 -5.659 2.279 1.00 0.00 C ATOM 407 O THR A 30 -1.789 -5.639 1.658 1.00 0.00 O ATOM 408 CB THR A 30 -4.179 -3.674 2.997 1.00 0.00 C ATOM 409 OG1 THR A 30 -5.428 -4.317 2.827 1.00 0.00 O ATOM 410 CG2 THR A 30 -3.846 -2.965 1.696 1.00 0.00 C ATOM 0 H THR A 30 -1.226 -3.894 2.965 1.00 0.00 H new ATOM 0 HA THR A 30 -3.451 -5.232 4.300 1.00 0.00 H new ATOM 0 HB THR A 30 -4.220 -2.936 3.798 1.00 0.00 H new ATOM 0 HG1 THR A 30 -6.118 -3.647 2.638 1.00 0.00 H new ATOM 0 HG21 THR A 30 -4.642 -2.262 1.451 1.00 0.00 H new ATOM 0 HG22 THR A 30 -2.906 -2.424 1.806 1.00 0.00 H new ATOM 0 HG23 THR A 30 -3.751 -3.699 0.896 1.00 0.00 H new ATOM 418 N SER A 31 -3.843 -6.460 1.970 1.00 0.00 N ATOM 419 CA SER A 31 -3.766 -7.389 0.863 1.00 0.00 C ATOM 420 C SER A 31 -4.983 -7.158 -0.023 1.00 0.00 C ATOM 421 O SER A 31 -5.392 -8.015 -0.808 1.00 0.00 O ATOM 422 CB SER A 31 -3.683 -8.827 1.377 1.00 0.00 C ATOM 423 OG SER A 31 -4.655 -9.075 2.385 1.00 0.00 O ATOM 0 H SER A 31 -4.727 -6.487 2.478 1.00 0.00 H new ATOM 0 HA SER A 31 -2.863 -7.223 0.275 1.00 0.00 H new ATOM 0 HB2 SER A 31 -3.831 -9.520 0.549 1.00 0.00 H new ATOM 0 HB3 SER A 31 -2.686 -9.015 1.776 1.00 0.00 H new ATOM 0 HG SER A 31 -4.578 -10.002 2.692 1.00 0.00 H new ATOM 429 N ALA A 32 -5.555 -5.961 0.138 1.00 0.00 N ATOM 430 CA ALA A 32 -6.736 -5.529 -0.600 1.00 0.00 C ATOM 431 C ALA A 32 -6.467 -5.395 -2.084 1.00 0.00 C ATOM 432 O ALA A 32 -5.395 -4.956 -2.501 1.00 0.00 O ATOM 433 CB ALA A 32 -7.232 -4.195 -0.051 1.00 0.00 C ATOM 0 H ALA A 32 -5.204 -5.261 0.792 1.00 0.00 H new ATOM 0 HA ALA A 32 -7.499 -6.297 -0.469 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -8.114 -3.878 -0.607 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -7.488 -4.308 1.003 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -6.448 -3.445 -0.156 1.00 0.00 H new ATOM 439 N GLY A 33 -7.462 -5.767 -2.877 1.00 0.00 N ATOM 440 CA GLY A 33 -7.350 -5.681 -4.319 1.00 0.00 C ATOM 441 C GLY A 33 -6.428 -6.729 -4.901 1.00 0.00 C ATOM 442 O GLY A 33 -6.286 -6.823 -6.121 1.00 0.00 O ATOM 0 H GLY A 33 -8.354 -6.131 -2.542 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -8.340 -5.789 -4.762 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -6.985 -4.691 -4.592 1.00 0.00 H new ATOM 446 N ARG A 34 -5.783 -7.517 -4.044 1.00 0.00 N ATOM 447 CA ARG A 34 -4.869 -8.534 -4.522 1.00 0.00 C ATOM 448 C ARG A 34 -5.500 -9.915 -4.491 1.00 0.00 C ATOM 449 O ARG A 34 -6.097 -10.323 -3.493 1.00 0.00 O ATOM 450 CB ARG A 34 -3.584 -8.547 -3.698 1.00 0.00 C ATOM 451 CG ARG A 34 -2.950 -7.185 -3.514 1.00 0.00 C ATOM 452 CD ARG A 34 -1.437 -7.314 -3.377 1.00 0.00 C ATOM 453 NE ARG A 34 -0.840 -7.916 -4.561 1.00 0.00 N ATOM 454 CZ ARG A 34 -0.707 -7.285 -5.730 1.00 0.00 C ATOM 455 NH1 ARG A 34 -1.104 -6.025 -5.849 1.00 0.00 N ATOM 456 NH2 ARG A 34 -0.185 -7.915 -6.773 1.00 0.00 N ATOM 0 H ARG A 34 -5.878 -7.468 -3.030 1.00 0.00 H new ATOM 0 HA ARG A 34 -4.631 -8.283 -5.556 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -3.799 -8.970 -2.717 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -2.864 -9.208 -4.180 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -3.191 -6.547 -4.365 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -3.361 -6.703 -2.627 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -1.001 -6.329 -3.210 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -1.201 -7.920 -2.502 1.00 0.00 H new ATOM 0 HE ARG A 34 -0.504 -8.877 -4.493 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -1.510 -5.540 -5.048 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -1.003 -5.541 -6.741 1.00 0.00 H new ATOM 0 HH21 ARG A 34 0.117 -8.885 -6.684 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -0.085 -7.429 -7.664 1.00 0.00 H new ATOM 500 N LYS A 38 0.554 -11.465 -1.774 1.00 0.00 N ATOM 501 CA LYS A 38 1.466 -10.471 -1.243 1.00 0.00 C ATOM 502 C LYS A 38 0.719 -9.295 -0.627 1.00 0.00 C ATOM 503 O LYS A 38 -0.313 -8.866 -1.138 1.00 0.00 O ATOM 504 CB LYS A 38 2.356 -9.955 -2.365 1.00 0.00 C ATOM 505 CG LYS A 38 3.219 -11.016 -3.034 1.00 0.00 C ATOM 506 CD LYS A 38 2.421 -12.001 -3.875 1.00 0.00 C ATOM 507 CE LYS A 38 3.317 -12.778 -4.822 1.00 0.00 C ATOM 508 NZ LYS A 38 4.007 -11.882 -5.789 1.00 0.00 N ATOM 0 HA LYS A 38 2.062 -10.945 -0.464 1.00 0.00 H new ATOM 0 HB2 LYS A 38 1.727 -9.487 -3.123 1.00 0.00 H new ATOM 0 HB3 LYS A 38 3.006 -9.177 -1.965 1.00 0.00 H new ATOM 0 HG2 LYS A 38 3.959 -10.526 -3.666 1.00 0.00 H new ATOM 0 HG3 LYS A 38 3.767 -11.564 -2.268 1.00 0.00 H new ATOM 0 HD2 LYS A 38 1.893 -12.695 -3.221 1.00 0.00 H new ATOM 0 HD3 LYS A 38 1.665 -11.463 -4.447 1.00 0.00 H new ATOM 0 HE2 LYS A 38 4.059 -13.333 -4.248 1.00 0.00 H new ATOM 0 HE3 LYS A 38 2.722 -13.511 -5.366 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 4.252 -12.419 -6.646 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 3.377 -11.094 -6.042 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 4.875 -11.506 -5.356 1.00 0.00 H new ATOM 522 N MET A 39 1.259 -8.761 0.455 1.00 0.00 N ATOM 523 CA MET A 39 0.654 -7.623 1.111 1.00 0.00 C ATOM 524 C MET A 39 1.360 -6.352 0.657 1.00 0.00 C ATOM 525 O MET A 39 2.538 -6.379 0.309 1.00 0.00 O ATOM 526 CB MET A 39 0.734 -7.785 2.625 1.00 0.00 C ATOM 527 CG MET A 39 0.262 -9.145 3.119 1.00 0.00 C ATOM 528 SD MET A 39 0.511 -9.364 4.892 1.00 0.00 S ATOM 529 CE MET A 39 -0.120 -11.025 5.115 1.00 0.00 C ATOM 0 H MET A 39 2.115 -9.100 0.895 1.00 0.00 H new ATOM 0 HA MET A 39 -0.399 -7.557 0.839 1.00 0.00 H new ATOM 0 HB2 MET A 39 1.764 -7.630 2.945 1.00 0.00 H new ATOM 0 HB3 MET A 39 0.133 -7.008 3.097 1.00 0.00 H new ATOM 0 HG2 MET A 39 -0.796 -9.264 2.887 1.00 0.00 H new ATOM 0 HG3 MET A 39 0.796 -9.928 2.581 1.00 0.00 H new ATOM 0 HE1 MET A 39 -0.035 -11.309 6.164 1.00 0.00 H new ATOM 0 HE2 MET A 39 -1.167 -11.060 4.813 1.00 0.00 H new ATOM 0 HE3 MET A 39 0.457 -11.719 4.504 1.00 0.00 H new ATOM 539 N TRP A 40 0.638 -5.247 0.628 1.00 0.00 N ATOM 540 CA TRP A 40 1.203 -3.984 0.176 1.00 0.00 C ATOM 541 C TRP A 40 0.701 -2.815 1.019 1.00 0.00 C ATOM 542 O TRP A 40 0.010 -2.998 2.017 1.00 0.00 O ATOM 543 CB TRP A 40 0.804 -3.734 -1.286 1.00 0.00 C ATOM 544 CG TRP A 40 -0.683 -3.681 -1.469 1.00 0.00 C ATOM 545 CD1 TRP A 40 -1.564 -4.716 -1.386 1.00 0.00 C ATOM 546 CD2 TRP A 40 -1.469 -2.513 -1.715 1.00 0.00 C ATOM 547 NE1 TRP A 40 -2.844 -4.264 -1.575 1.00 0.00 N ATOM 548 CE2 TRP A 40 -2.809 -2.917 -1.774 1.00 0.00 C ATOM 549 CE3 TRP A 40 -1.167 -1.165 -1.892 1.00 0.00 C ATOM 550 CZ2 TRP A 40 -3.844 -2.023 -1.997 1.00 0.00 C ATOM 551 CZ3 TRP A 40 -2.197 -0.276 -2.115 1.00 0.00 C ATOM 552 CH2 TRP A 40 -3.522 -0.708 -2.162 1.00 0.00 C ATOM 0 H TRP A 40 -0.341 -5.196 0.911 1.00 0.00 H new ATOM 0 HA TRP A 40 2.286 -4.052 0.275 1.00 0.00 H new ATOM 0 HB2 TRP A 40 1.243 -2.796 -1.625 1.00 0.00 H new ATOM 0 HB3 TRP A 40 1.217 -4.524 -1.913 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -1.293 -5.745 -1.198 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -3.685 -4.841 -1.568 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -0.144 -0.822 -1.855 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -4.870 -2.356 -2.039 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -1.974 0.771 -2.255 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -4.308 0.013 -2.332 1.00 0.00 H new ATOM 563 N CYS A 41 1.033 -1.617 0.570 1.00 0.00 N ATOM 564 CA CYS A 41 0.613 -0.379 1.210 1.00 0.00 C ATOM 565 C CYS A 41 0.651 0.745 0.180 1.00 0.00 C ATOM 566 O CYS A 41 1.574 0.820 -0.626 1.00 0.00 O ATOM 567 CB CYS A 41 1.498 -0.045 2.415 1.00 0.00 C ATOM 568 SG CYS A 41 3.274 -0.379 2.181 1.00 0.00 S ATOM 0 H CYS A 41 1.609 -1.473 -0.259 1.00 0.00 H new ATOM 0 HA CYS A 41 -0.404 -0.498 1.585 1.00 0.00 H new ATOM 0 HB2 CYS A 41 1.371 1.010 2.659 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.146 -0.616 3.275 1.00 0.00 H new ATOM 573 N ALA A 42 -0.362 1.600 0.171 1.00 0.00 N ATOM 574 CA ALA A 42 -0.408 2.679 -0.805 1.00 0.00 C ATOM 575 C ALA A 42 0.626 3.733 -0.510 1.00 0.00 C ATOM 576 O ALA A 42 0.995 3.965 0.639 1.00 0.00 O ATOM 577 CB ALA A 42 -1.774 3.323 -0.861 1.00 0.00 C ATOM 0 H ALA A 42 -1.151 1.570 0.817 1.00 0.00 H new ATOM 0 HA ALA A 42 -0.191 2.229 -1.774 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -1.769 4.124 -1.601 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -2.517 2.576 -1.140 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -2.023 3.734 0.117 1.00 0.00 H new ATOM 583 N THR A 43 1.065 4.378 -1.565 1.00 0.00 N ATOM 584 CA THR A 43 2.044 5.431 -1.472 1.00 0.00 C ATOM 585 C THR A 43 1.333 6.775 -1.557 1.00 0.00 C ATOM 586 O THR A 43 1.953 7.839 -1.625 1.00 0.00 O ATOM 587 CB THR A 43 3.068 5.236 -2.582 1.00 0.00 C ATOM 588 OG1 THR A 43 2.448 5.292 -3.855 1.00 0.00 O ATOM 589 CG2 THR A 43 3.759 3.893 -2.476 1.00 0.00 C ATOM 0 H THR A 43 0.751 4.185 -2.516 1.00 0.00 H new ATOM 0 HA THR A 43 2.575 5.405 -0.520 1.00 0.00 H new ATOM 0 HB THR A 43 3.797 6.039 -2.471 1.00 0.00 H new ATOM 0 HG1 THR A 43 3.124 5.166 -4.554 1.00 0.00 H new ATOM 0 HG21 THR A 43 4.482 3.791 -3.285 1.00 0.00 H new ATOM 0 HG22 THR A 43 4.274 3.824 -1.518 1.00 0.00 H new ATOM 0 HG23 THR A 43 3.019 3.096 -2.548 1.00 0.00 H new ATOM 597 N THR A 44 0.006 6.694 -1.535 1.00 0.00 N ATOM 598 CA THR A 44 -0.857 7.857 -1.594 1.00 0.00 C ATOM 599 C THR A 44 -1.858 7.815 -0.444 1.00 0.00 C ATOM 600 O THR A 44 -2.319 6.736 -0.069 1.00 0.00 O ATOM 601 CB THR A 44 -1.589 7.876 -2.938 1.00 0.00 C ATOM 602 OG1 THR A 44 -2.258 6.644 -3.168 1.00 0.00 O ATOM 603 CG2 THR A 44 -0.668 8.114 -4.113 1.00 0.00 C ATOM 0 H THR A 44 -0.499 5.810 -1.475 1.00 0.00 H new ATOM 0 HA THR A 44 -0.259 8.764 -1.501 1.00 0.00 H new ATOM 0 HB THR A 44 -2.295 8.703 -2.868 1.00 0.00 H new ATOM 0 HG1 THR A 44 -2.302 6.470 -4.132 1.00 0.00 H new ATOM 0 HG21 THR A 44 -1.248 8.116 -5.036 1.00 0.00 H new ATOM 0 HG22 THR A 44 -0.170 9.076 -3.996 1.00 0.00 H new ATOM 0 HG23 THR A 44 0.079 7.321 -4.156 1.00 0.00 H new ATOM 611 N ALA A 45 -2.186 8.982 0.116 1.00 0.00 N ATOM 612 CA ALA A 45 -3.137 9.070 1.227 1.00 0.00 C ATOM 613 C ALA A 45 -4.462 8.397 0.868 1.00 0.00 C ATOM 614 O ALA A 45 -4.969 7.559 1.615 1.00 0.00 O ATOM 615 CB ALA A 45 -3.366 10.524 1.618 1.00 0.00 C ATOM 0 H ALA A 45 -1.806 9.880 -0.182 1.00 0.00 H new ATOM 0 HA ALA A 45 -2.711 8.543 2.081 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -4.075 10.571 2.445 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -2.421 10.972 1.925 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -3.767 11.071 0.765 1.00 0.00 H new ATOM 621 N ASN A 46 -4.998 8.740 -0.295 1.00 0.00 N ATOM 622 CA ASN A 46 -6.233 8.139 -0.767 1.00 0.00 C ATOM 623 C ASN A 46 -5.922 7.286 -1.985 1.00 0.00 C ATOM 624 O ASN A 46 -5.676 7.802 -3.075 1.00 0.00 O ATOM 625 CB ASN A 46 -7.283 9.203 -1.103 1.00 0.00 C ATOM 626 CG ASN A 46 -8.630 8.593 -1.412 1.00 0.00 C ATOM 627 OD1 ASN A 46 -8.821 7.957 -2.448 1.00 0.00 O ATOM 628 ND2 ASN A 46 -9.570 8.763 -0.497 1.00 0.00 N ATOM 0 H ASN A 46 -4.595 9.432 -0.928 1.00 0.00 H new ATOM 0 HA ASN A 46 -6.653 7.518 0.024 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -7.381 9.892 -0.264 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -6.945 9.788 -1.959 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -10.496 8.359 -0.636 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -9.369 9.298 0.348 1.00 0.00 H new ATOM 635 N TYR A 47 -5.891 5.980 -1.780 1.00 0.00 N ATOM 636 CA TYR A 47 -5.564 5.051 -2.850 1.00 0.00 C ATOM 637 C TYR A 47 -6.720 4.857 -3.818 1.00 0.00 C ATOM 638 O TYR A 47 -6.495 4.570 -4.982 1.00 0.00 O ATOM 639 CB TYR A 47 -5.136 3.706 -2.270 1.00 0.00 C ATOM 640 CG TYR A 47 -4.597 2.750 -3.304 1.00 0.00 C ATOM 641 CD1 TYR A 47 -3.260 2.767 -3.655 1.00 0.00 C ATOM 642 CD2 TYR A 47 -5.424 1.835 -3.933 1.00 0.00 C ATOM 643 CE1 TYR A 47 -2.765 1.899 -4.600 1.00 0.00 C ATOM 644 CE2 TYR A 47 -4.934 0.966 -4.880 1.00 0.00 C ATOM 645 CZ TYR A 47 -3.607 0.998 -5.207 1.00 0.00 C ATOM 646 OH TYR A 47 -3.125 0.137 -6.157 1.00 0.00 O ATOM 0 H TYR A 47 -6.088 5.538 -0.882 1.00 0.00 H new ATOM 0 HA TYR A 47 -4.737 5.485 -3.412 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -4.374 3.873 -1.509 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -5.989 3.246 -1.771 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -2.594 3.472 -3.180 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -6.472 1.803 -3.676 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -1.718 1.925 -4.864 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -5.595 0.261 -5.363 1.00 0.00 H new ATOM 0 HH TYR A 47 -2.163 0.284 -6.274 1.00 0.00 H new ATOM 656 N ASP A 48 -7.947 4.996 -3.345 1.00 0.00 N ATOM 657 CA ASP A 48 -9.109 4.816 -4.210 1.00 0.00 C ATOM 658 C ASP A 48 -9.055 5.727 -5.435 1.00 0.00 C ATOM 659 O ASP A 48 -9.458 5.330 -6.529 1.00 0.00 O ATOM 660 CB ASP A 48 -10.406 5.058 -3.446 1.00 0.00 C ATOM 661 CG ASP A 48 -10.763 3.898 -2.551 1.00 0.00 C ATOM 662 OD1 ASP A 48 -10.786 2.754 -3.050 1.00 0.00 O ATOM 663 OD2 ASP A 48 -11.046 4.128 -1.360 1.00 0.00 O ATOM 0 H ASP A 48 -8.167 5.231 -2.377 1.00 0.00 H new ATOM 0 HA ASP A 48 -9.086 3.782 -4.553 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -10.309 5.962 -2.845 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -11.216 5.231 -4.154 1.00 0.00 H new ATOM 668 N ASP A 49 -8.569 6.945 -5.237 1.00 0.00 N ATOM 669 CA ASP A 49 -8.473 7.924 -6.312 1.00 0.00 C ATOM 670 C ASP A 49 -7.173 7.798 -7.110 1.00 0.00 C ATOM 671 O ASP A 49 -7.197 7.754 -8.340 1.00 0.00 O ATOM 672 CB ASP A 49 -8.565 9.339 -5.744 1.00 0.00 C ATOM 673 CG ASP A 49 -9.947 9.707 -5.256 1.00 0.00 C ATOM 674 OD1 ASP A 49 -10.861 8.866 -5.338 1.00 0.00 O ATOM 675 OD2 ASP A 49 -10.122 10.853 -4.800 1.00 0.00 O ATOM 0 H ASP A 49 -8.233 7.281 -4.334 1.00 0.00 H new ATOM 0 HA ASP A 49 -9.305 7.726 -6.988 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -7.860 9.437 -4.919 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -8.259 10.050 -6.511 1.00 0.00 H new ATOM 680 N ASP A 50 -6.042 7.798 -6.410 1.00 0.00 N ATOM 681 CA ASP A 50 -4.724 7.738 -7.058 1.00 0.00 C ATOM 682 C ASP A 50 -4.352 6.343 -7.542 1.00 0.00 C ATOM 683 O ASP A 50 -3.882 6.177 -8.670 1.00 0.00 O ATOM 684 CB ASP A 50 -3.649 8.244 -6.099 1.00 0.00 C ATOM 685 CG ASP A 50 -3.597 9.749 -6.039 1.00 0.00 C ATOM 686 OD1 ASP A 50 -3.261 10.367 -7.063 1.00 0.00 O ATOM 687 OD2 ASP A 50 -3.892 10.314 -4.971 1.00 0.00 O ATOM 0 H ASP A 50 -6.006 7.839 -5.391 1.00 0.00 H new ATOM 0 HA ASP A 50 -4.785 8.376 -7.939 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -3.841 7.849 -5.101 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -2.677 7.861 -6.412 1.00 0.00 H new ATOM 692 N ARG A 51 -4.565 5.350 -6.688 1.00 0.00 N ATOM 693 CA ARG A 51 -4.263 3.957 -6.991 1.00 0.00 C ATOM 694 C ARG A 51 -2.782 3.718 -7.267 1.00 0.00 C ATOM 695 O ARG A 51 -2.414 2.861 -8.074 1.00 0.00 O ATOM 696 CB ARG A 51 -5.145 3.462 -8.122 1.00 0.00 C ATOM 697 CG ARG A 51 -6.597 3.616 -7.763 1.00 0.00 C ATOM 698 CD ARG A 51 -7.316 2.291 -7.696 1.00 0.00 C ATOM 699 NE ARG A 51 -7.878 1.904 -8.990 1.00 0.00 N ATOM 700 CZ ARG A 51 -8.871 2.562 -9.595 1.00 0.00 C ATOM 701 NH1 ARG A 51 -9.406 3.636 -9.022 1.00 0.00 N ATOM 702 NH2 ARG A 51 -9.317 2.139 -10.770 1.00 0.00 N ATOM 0 H ARG A 51 -4.956 5.490 -5.756 1.00 0.00 H new ATOM 0 HA ARG A 51 -4.489 3.371 -6.100 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -4.928 4.021 -9.032 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -4.925 2.415 -8.331 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -6.679 4.120 -6.800 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -7.085 4.254 -8.499 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -6.624 1.520 -7.357 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -8.115 2.350 -6.957 1.00 0.00 H new ATOM 0 HE ARG A 51 -7.489 1.085 -9.457 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -9.058 3.959 -8.119 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -10.164 4.137 -9.485 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -8.902 1.316 -11.207 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -10.075 2.637 -11.237 1.00 0.00 H new ATOM 716 N LYS A 52 -1.936 4.428 -6.527 1.00 0.00 N ATOM 717 CA LYS A 52 -0.496 4.247 -6.621 1.00 0.00 C ATOM 718 C LYS A 52 -0.052 3.483 -5.389 1.00 0.00 C ATOM 719 O LYS A 52 -0.301 3.901 -4.259 1.00 0.00 O ATOM 720 CB LYS A 52 0.238 5.579 -6.773 1.00 0.00 C ATOM 721 CG LYS A 52 0.055 6.179 -8.161 1.00 0.00 C ATOM 722 CD LYS A 52 -0.760 7.462 -8.153 1.00 0.00 C ATOM 723 CE LYS A 52 0.025 8.628 -7.575 1.00 0.00 C ATOM 724 NZ LYS A 52 -0.694 9.916 -7.769 1.00 0.00 N ATOM 0 H LYS A 52 -2.227 5.137 -5.853 1.00 0.00 H new ATOM 0 HA LYS A 52 -0.246 3.680 -7.518 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -0.128 6.281 -6.024 1.00 0.00 H new ATOM 0 HB3 LYS A 52 1.300 5.431 -6.580 1.00 0.00 H new ATOM 0 HG2 LYS A 52 1.034 6.380 -8.595 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -0.435 5.448 -8.805 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -1.070 7.702 -9.170 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -1.669 7.311 -7.570 1.00 0.00 H new ATOM 0 HE2 LYS A 52 0.196 8.462 -6.511 1.00 0.00 H new ATOM 0 HE3 LYS A 52 1.004 8.681 -8.051 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -0.404 10.590 -7.032 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -0.462 10.306 -8.705 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -1.719 9.754 -7.706 1.00 0.00 H new ATOM 738 N TRP A 53 0.497 2.307 -5.613 1.00 0.00 N ATOM 739 CA TRP A 53 0.848 1.421 -4.515 1.00 0.00 C ATOM 740 C TRP A 53 2.273 0.893 -4.540 1.00 0.00 C ATOM 741 O TRP A 53 3.033 1.091 -5.490 1.00 0.00 O ATOM 742 CB TRP A 53 -0.111 0.240 -4.558 1.00 0.00 C ATOM 743 CG TRP A 53 0.045 -0.602 -5.779 1.00 0.00 C ATOM 744 CD1 TRP A 53 -0.259 -0.303 -7.079 1.00 0.00 C ATOM 745 CD2 TRP A 53 0.596 -1.892 -5.782 1.00 0.00 C ATOM 746 NE1 TRP A 53 0.063 -1.372 -7.883 1.00 0.00 N ATOM 747 CE2 TRP A 53 0.595 -2.364 -7.099 1.00 0.00 C ATOM 748 CE3 TRP A 53 1.082 -2.683 -4.764 1.00 0.00 C ATOM 749 CZ2 TRP A 53 1.081 -3.625 -7.426 1.00 0.00 C ATOM 750 CZ3 TRP A 53 1.568 -3.935 -5.077 1.00 0.00 C ATOM 751 CH2 TRP A 53 1.563 -4.398 -6.403 1.00 0.00 C ATOM 0 H TRP A 53 0.710 1.941 -6.541 1.00 0.00 H new ATOM 0 HA TRP A 53 0.772 2.009 -3.600 1.00 0.00 H new ATOM 0 HB2 TRP A 53 0.047 -0.380 -3.675 1.00 0.00 H new ATOM 0 HB3 TRP A 53 -1.135 0.610 -4.509 1.00 0.00 H new ATOM 0 HD1 TRP A 53 -0.686 0.628 -7.421 1.00 0.00 H new ATOM 0 HE1 TRP A 53 -0.071 -1.419 -8.893 1.00 0.00 H new ATOM 0 HE3 TRP A 53 1.082 -2.330 -3.743 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 1.079 -3.981 -8.446 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 1.957 -4.567 -4.293 1.00 0.00 H new ATOM 0 HH2 TRP A 53 1.947 -5.384 -6.621 1.00 0.00 H new ATOM 762 N GLY A 54 2.575 0.180 -3.465 1.00 0.00 N ATOM 763 CA GLY A 54 3.850 -0.463 -3.259 1.00 0.00 C ATOM 764 C GLY A 54 3.671 -1.589 -2.268 1.00 0.00 C ATOM 765 O GLY A 54 2.846 -1.483 -1.371 1.00 0.00 O ATOM 0 H GLY A 54 1.920 0.033 -2.697 1.00 0.00 H new ATOM 0 HA2 GLY A 54 4.236 -0.848 -4.203 1.00 0.00 H new ATOM 0 HA3 GLY A 54 4.580 0.256 -2.886 1.00 0.00 H new ATOM 769 N PHE A 55 4.407 -2.665 -2.425 1.00 0.00 N ATOM 770 CA PHE A 55 4.303 -3.809 -1.535 1.00 0.00 C ATOM 771 C PHE A 55 4.783 -3.485 -0.127 1.00 0.00 C ATOM 772 O PHE A 55 5.500 -2.506 0.092 1.00 0.00 O ATOM 773 CB PHE A 55 5.123 -4.982 -2.072 1.00 0.00 C ATOM 774 CG PHE A 55 4.439 -5.788 -3.135 1.00 0.00 C ATOM 775 CD1 PHE A 55 3.104 -6.120 -3.009 1.00 0.00 C ATOM 776 CD2 PHE A 55 5.138 -6.246 -4.237 1.00 0.00 C ATOM 777 CE1 PHE A 55 2.472 -6.889 -3.966 1.00 0.00 C ATOM 778 CE2 PHE A 55 4.513 -7.011 -5.203 1.00 0.00 C ATOM 779 CZ PHE A 55 3.178 -7.338 -5.065 1.00 0.00 C ATOM 0 H PHE A 55 5.095 -2.777 -3.170 1.00 0.00 H new ATOM 0 HA PHE A 55 3.247 -4.075 -1.490 1.00 0.00 H new ATOM 0 HB2 PHE A 55 6.061 -4.599 -2.473 1.00 0.00 H new ATOM 0 HB3 PHE A 55 5.377 -5.641 -1.242 1.00 0.00 H new ATOM 0 HD1 PHE A 55 2.547 -5.774 -2.151 1.00 0.00 H new ATOM 0 HD2 PHE A 55 6.185 -6.003 -4.344 1.00 0.00 H new ATOM 0 HE1 PHE A 55 1.427 -7.139 -3.855 1.00 0.00 H new ATOM 0 HE2 PHE A 55 5.067 -7.353 -6.065 1.00 0.00 H new ATOM 0 HZ PHE A 55 2.688 -7.943 -5.814 1.00 0.00 H new ATOM 789 N CYS A 56 4.417 -4.352 0.812 1.00 0.00 N ATOM 790 CA CYS A 56 4.837 -4.214 2.198 1.00 0.00 C ATOM 791 C CYS A 56 6.341 -4.500 2.233 1.00 0.00 C ATOM 792 O CYS A 56 6.861 -5.073 1.274 1.00 0.00 O ATOM 793 CB CYS A 56 4.049 -5.209 3.071 1.00 0.00 C ATOM 794 SG CYS A 56 3.794 -4.714 4.816 1.00 0.00 S ATOM 0 H CYS A 56 3.825 -5.163 0.633 1.00 0.00 H new ATOM 0 HA CYS A 56 4.641 -3.216 2.589 1.00 0.00 H new ATOM 0 HB2 CYS A 56 3.073 -5.371 2.613 1.00 0.00 H new ATOM 0 HB3 CYS A 56 4.570 -6.166 3.057 1.00 0.00 H new