USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 246 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 16 SER OG : rot 180:sc= 0.193 USER MOD Set 1.2: A 35 LYS NZ :NH3+ -178:sc= 0.202 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0423) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= -0.361 K(o=-0.36,f=-0.98) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 29 CYS SG : rot 82:sc= 0.263 USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 SER OG : rot 180:sc= -0.0592 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 83 N CYS A 6 -12.770 -1.055 0.610 1.00 0.00 N ATOM 84 CA CYS A 6 -11.592 -1.609 -0.046 1.00 0.00 C ATOM 85 C CYS A 6 -11.677 -3.147 -0.200 1.00 0.00 C ATOM 86 O CYS A 6 -12.374 -3.812 0.578 1.00 0.00 O ATOM 87 CB CYS A 6 -10.371 -1.187 0.789 1.00 0.00 C ATOM 88 SG CYS A 6 -9.776 0.497 0.468 1.00 0.00 S ATOM 0 HA CYS A 6 -11.513 -1.223 -1.062 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -10.624 -1.273 1.846 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -9.558 -1.887 0.598 1.00 0.00 H new ATOM 93 N PRO A 7 -10.960 -3.740 -1.177 1.00 0.00 N ATOM 94 CA PRO A 7 -10.978 -5.179 -1.421 1.00 0.00 C ATOM 95 C PRO A 7 -10.198 -5.930 -0.335 1.00 0.00 C ATOM 96 O PRO A 7 -9.132 -5.494 0.106 1.00 0.00 O ATOM 97 CB PRO A 7 -10.354 -5.364 -2.810 1.00 0.00 C ATOM 98 CG PRO A 7 -9.411 -4.169 -2.953 1.00 0.00 C ATOM 99 CD PRO A 7 -10.049 -3.075 -2.095 1.00 0.00 C ATOM 0 HA PRO A 7 -11.988 -5.588 -1.388 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -9.815 -6.309 -2.883 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -11.114 -5.369 -3.592 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -8.407 -4.412 -2.605 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -9.321 -3.856 -3.993 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -9.287 -2.519 -1.549 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -10.583 -2.357 -2.718 1.00 0.00 H new ATOM 107 N LYS A 8 -10.704 -7.103 0.059 1.00 0.00 N ATOM 108 CA LYS A 8 -10.092 -8.028 1.027 1.00 0.00 C ATOM 109 C LYS A 8 -8.944 -8.888 0.465 1.00 0.00 C ATOM 110 O LYS A 8 -8.459 -9.798 1.139 1.00 0.00 O ATOM 111 CB LYS A 8 -11.210 -8.877 1.657 1.00 0.00 C ATOM 112 CG LYS A 8 -11.980 -9.762 0.659 1.00 0.00 C ATOM 113 CD LYS A 8 -12.960 -10.686 1.398 1.00 0.00 C ATOM 114 CE LYS A 8 -13.895 -11.449 0.449 1.00 0.00 C ATOM 115 NZ LYS A 8 -13.168 -12.408 -0.428 1.00 0.00 N ATOM 0 H LYS A 8 -11.591 -7.452 -0.303 1.00 0.00 H new ATOM 0 HA LYS A 8 -9.597 -7.428 1.791 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -10.775 -9.514 2.427 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -11.917 -8.213 2.154 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -12.525 -9.134 -0.046 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -11.278 -10.359 0.077 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -12.396 -11.401 1.996 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -13.558 -10.093 2.090 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -14.637 -11.991 1.035 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -14.437 -10.735 -0.171 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -13.847 -12.895 -1.047 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -12.477 -11.892 -1.009 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -12.671 -13.108 0.160 1.00 0.00 H new ATOM 129 N ILE A 9 -8.533 -8.626 -0.777 1.00 0.00 N ATOM 130 CA ILE A 9 -7.485 -9.342 -1.509 1.00 0.00 C ATOM 131 C ILE A 9 -6.134 -9.311 -0.789 1.00 0.00 C ATOM 132 O ILE A 9 -5.727 -8.312 -0.194 1.00 0.00 O ATOM 133 CB ILE A 9 -7.387 -8.812 -2.955 1.00 0.00 C ATOM 134 CG1 ILE A 9 -6.424 -9.654 -3.808 1.00 0.00 C ATOM 135 CG2 ILE A 9 -7.006 -7.318 -3.026 1.00 0.00 C ATOM 136 CD1 ILE A 9 -6.490 -9.369 -5.315 1.00 0.00 C ATOM 0 H ILE A 9 -8.942 -7.871 -1.328 1.00 0.00 H new ATOM 0 HA ILE A 9 -7.769 -10.393 -1.549 1.00 0.00 H new ATOM 0 HB ILE A 9 -8.390 -8.907 -3.371 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -5.405 -9.478 -3.463 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -6.640 -10.709 -3.641 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -6.953 -7.005 -4.069 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -7.759 -6.725 -2.507 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -6.036 -7.167 -2.552 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -5.778 -10.007 -5.838 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -7.496 -9.573 -5.680 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -6.243 -8.323 -5.499 1.00 0.00 H new ATOM 148 N LEU A 10 -5.426 -10.430 -0.899 1.00 0.00 N ATOM 149 CA LEU A 10 -4.102 -10.650 -0.309 1.00 0.00 C ATOM 150 C LEU A 10 -3.010 -10.282 -1.334 1.00 0.00 C ATOM 151 O LEU A 10 -2.322 -11.144 -1.888 1.00 0.00 O ATOM 152 CB LEU A 10 -4.031 -12.088 0.260 1.00 0.00 C ATOM 153 CG LEU A 10 -3.123 -12.233 1.498 1.00 0.00 C ATOM 154 CD1 LEU A 10 -3.232 -13.652 2.058 1.00 0.00 C ATOM 155 CD2 LEU A 10 -1.646 -11.957 1.218 1.00 0.00 C ATOM 0 H LEU A 10 -5.766 -11.239 -1.418 1.00 0.00 H new ATOM 0 HA LEU A 10 -3.921 -9.993 0.542 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -5.038 -12.414 0.522 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -3.672 -12.759 -0.521 1.00 0.00 H new ATOM 0 HG LEU A 10 -3.474 -11.484 2.208 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.588 -13.749 2.932 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.265 -13.852 2.344 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.921 -14.368 1.298 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.072 -12.079 2.137 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.281 -12.657 0.467 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.530 -10.937 0.851 1.00 0.00 H new ATOM 167 N LYS A 11 -2.879 -8.976 -1.610 1.00 0.00 N ATOM 168 CA LYS A 11 -1.906 -8.391 -2.550 1.00 0.00 C ATOM 169 C LYS A 11 -1.242 -7.147 -1.929 1.00 0.00 C ATOM 170 O LYS A 11 -1.559 -6.022 -2.331 1.00 0.00 O ATOM 171 CB LYS A 11 -2.603 -8.109 -3.900 1.00 0.00 C ATOM 172 CG LYS A 11 -1.617 -7.656 -4.993 1.00 0.00 C ATOM 173 CD LYS A 11 -2.351 -7.073 -6.210 1.00 0.00 C ATOM 174 CE LYS A 11 -1.390 -6.352 -7.168 1.00 0.00 C ATOM 175 NZ LYS A 11 -0.914 -5.053 -6.613 1.00 0.00 N ATOM 0 H LYS A 11 -3.469 -8.270 -1.169 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.098 -9.095 -2.749 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.120 -9.009 -4.233 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.362 -7.339 -3.759 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.938 -6.908 -4.584 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.007 -8.503 -5.307 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -2.862 -7.874 -6.744 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -3.117 -6.376 -5.872 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -0.533 -6.994 -7.372 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.891 -6.177 -8.120 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.351 -4.554 -7.331 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.732 -4.469 -6.347 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.326 -5.229 -5.773 1.00 0.00 H new ATOM 189 N PRO A 12 -0.345 -7.318 -0.941 1.00 0.00 N ATOM 190 CA PRO A 12 0.324 -6.199 -0.285 1.00 0.00 C ATOM 191 C PRO A 12 1.304 -5.482 -1.218 1.00 0.00 C ATOM 192 O PRO A 12 1.665 -5.968 -2.293 1.00 0.00 O ATOM 193 CB PRO A 12 0.996 -6.792 0.959 1.00 0.00 C ATOM 194 CG PRO A 12 1.223 -8.254 0.598 1.00 0.00 C ATOM 195 CD PRO A 12 0.065 -8.580 -0.344 1.00 0.00 C ATOM 0 HA PRO A 12 -0.382 -5.418 -0.003 1.00 0.00 H new ATOM 0 HB2 PRO A 12 1.935 -6.287 1.184 1.00 0.00 H new ATOM 0 HB3 PRO A 12 0.362 -6.693 1.840 1.00 0.00 H new ATOM 0 HG2 PRO A 12 2.188 -8.401 0.112 1.00 0.00 H new ATOM 0 HG3 PRO A 12 1.211 -8.891 1.482 1.00 0.00 H new ATOM 0 HD2 PRO A 12 0.376 -9.290 -1.111 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -0.761 -9.039 0.200 1.00 0.00 H new ATOM 203 N VAL A 13 1.730 -4.297 -0.791 1.00 0.00 N ATOM 204 CA VAL A 13 2.608 -3.371 -1.522 1.00 0.00 C ATOM 205 C VAL A 13 3.599 -2.706 -0.567 1.00 0.00 C ATOM 206 O VAL A 13 3.313 -2.558 0.625 1.00 0.00 O ATOM 207 CB VAL A 13 1.785 -2.292 -2.264 1.00 0.00 C ATOM 208 CG1 VAL A 13 0.874 -2.901 -3.337 1.00 0.00 C ATOM 209 CG2 VAL A 13 0.915 -1.439 -1.329 1.00 0.00 C ATOM 0 H VAL A 13 1.461 -3.932 0.123 1.00 0.00 H new ATOM 0 HA VAL A 13 3.161 -3.950 -2.261 1.00 0.00 H new ATOM 0 HB VAL A 13 2.534 -1.649 -2.727 1.00 0.00 H new ATOM 0 HG11 VAL A 13 0.315 -2.107 -3.833 1.00 0.00 H new ATOM 0 HG12 VAL A 13 1.481 -3.431 -4.071 1.00 0.00 H new ATOM 0 HG13 VAL A 13 0.178 -3.598 -2.870 1.00 0.00 H new ATOM 0 HG21 VAL A 13 0.365 -0.703 -1.915 1.00 0.00 H new ATOM 0 HG22 VAL A 13 0.211 -2.082 -0.800 1.00 0.00 H new ATOM 0 HG23 VAL A 13 1.551 -0.927 -0.607 1.00 0.00 H new ATOM 219 N CYS A 14 4.733 -2.242 -1.091 1.00 0.00 N ATOM 220 CA CYS A 14 5.611 -1.308 -0.396 1.00 0.00 C ATOM 221 C CYS A 14 5.172 0.115 -0.756 1.00 0.00 C ATOM 222 O CYS A 14 5.248 0.498 -1.925 1.00 0.00 O ATOM 223 CB CYS A 14 7.075 -1.544 -0.791 1.00 0.00 C ATOM 224 SG CYS A 14 8.212 -0.671 0.314 1.00 0.00 S ATOM 0 H CYS A 14 5.069 -2.507 -2.017 1.00 0.00 H new ATOM 0 HA CYS A 14 5.538 -1.458 0.681 1.00 0.00 H new ATOM 0 HB2 CYS A 14 7.291 -2.612 -0.767 1.00 0.00 H new ATOM 0 HB3 CYS A 14 7.234 -1.210 -1.816 1.00 0.00 H new ATOM 229 N GLY A 15 4.664 0.895 0.201 1.00 0.00 N ATOM 230 CA GLY A 15 4.280 2.293 -0.031 1.00 0.00 C ATOM 231 C GLY A 15 5.476 3.254 -0.055 1.00 0.00 C ATOM 232 O GLY A 15 6.540 2.961 0.493 1.00 0.00 O ATOM 0 H GLY A 15 4.507 0.578 1.158 1.00 0.00 H new ATOM 0 HA2 GLY A 15 3.747 2.364 -0.979 1.00 0.00 H new ATOM 0 HA3 GLY A 15 3.586 2.606 0.749 1.00 0.00 H new ATOM 236 N SER A 16 5.292 4.438 -0.651 1.00 0.00 N ATOM 237 CA SER A 16 6.337 5.472 -0.802 1.00 0.00 C ATOM 238 C SER A 16 6.871 6.012 0.542 1.00 0.00 C ATOM 239 O SER A 16 8.009 6.474 0.629 1.00 0.00 O ATOM 240 CB SER A 16 5.790 6.617 -1.666 1.00 0.00 C ATOM 241 OG SER A 16 6.836 7.418 -2.197 1.00 0.00 O ATOM 0 H SER A 16 4.396 4.715 -1.052 1.00 0.00 H new ATOM 0 HA SER A 16 7.190 5.001 -1.290 1.00 0.00 H new ATOM 0 HB2 SER A 16 5.196 6.206 -2.482 1.00 0.00 H new ATOM 0 HB3 SER A 16 5.123 7.238 -1.068 1.00 0.00 H new ATOM 0 HG SER A 16 6.453 8.136 -2.743 1.00 0.00 H new ATOM 247 N ASP A 17 6.085 5.885 1.618 1.00 0.00 N ATOM 248 CA ASP A 17 6.478 6.192 3.003 1.00 0.00 C ATOM 249 C ASP A 17 7.527 5.219 3.597 1.00 0.00 C ATOM 250 O ASP A 17 8.112 5.500 4.645 1.00 0.00 O ATOM 251 CB ASP A 17 5.206 6.189 3.869 1.00 0.00 C ATOM 252 CG ASP A 17 5.432 6.799 5.264 1.00 0.00 C ATOM 253 OD1 ASP A 17 5.762 8.008 5.349 1.00 0.00 O ATOM 254 OD2 ASP A 17 5.241 6.088 6.280 1.00 0.00 O ATOM 0 H ASP A 17 5.123 5.554 1.548 1.00 0.00 H new ATOM 0 HA ASP A 17 6.963 7.168 2.997 1.00 0.00 H new ATOM 0 HB2 ASP A 17 4.422 6.746 3.357 1.00 0.00 H new ATOM 0 HB3 ASP A 17 4.849 5.165 3.979 1.00 0.00 H new ATOM 259 N GLY A 18 7.774 4.074 2.944 1.00 0.00 N ATOM 260 CA GLY A 18 8.665 3.006 3.419 1.00 0.00 C ATOM 261 C GLY A 18 7.975 1.935 4.282 1.00 0.00 C ATOM 262 O GLY A 18 8.659 1.104 4.887 1.00 0.00 O ATOM 0 H GLY A 18 7.346 3.859 2.043 1.00 0.00 H new ATOM 0 HA2 GLY A 18 9.121 2.521 2.556 1.00 0.00 H new ATOM 0 HA3 GLY A 18 9.473 3.455 3.997 1.00 0.00 H new ATOM 266 N ARG A 19 6.637 1.950 4.353 1.00 0.00 N ATOM 267 CA ARG A 19 5.791 1.005 5.108 1.00 0.00 C ATOM 268 C ARG A 19 5.129 -0.022 4.177 1.00 0.00 C ATOM 269 O ARG A 19 5.027 0.183 2.967 1.00 0.00 O ATOM 270 CB ARG A 19 4.759 1.821 5.918 1.00 0.00 C ATOM 271 CG ARG A 19 4.120 1.068 7.099 1.00 0.00 C ATOM 272 CD ARG A 19 3.246 2.010 7.939 1.00 0.00 C ATOM 273 NE ARG A 19 2.636 1.303 9.084 1.00 0.00 N ATOM 274 CZ ARG A 19 1.768 1.793 9.951 1.00 0.00 C ATOM 275 NH1 ARG A 19 1.335 3.021 9.881 1.00 0.00 N ATOM 276 NH2 ARG A 19 1.313 1.053 10.921 1.00 0.00 N ATOM 0 H ARG A 19 6.085 2.654 3.863 1.00 0.00 H new ATOM 0 HA ARG A 19 6.403 0.424 5.798 1.00 0.00 H new ATOM 0 HB2 ARG A 19 5.246 2.719 6.299 1.00 0.00 H new ATOM 0 HB3 ARG A 19 3.967 2.149 5.244 1.00 0.00 H new ATOM 0 HG2 ARG A 19 3.516 0.242 6.725 1.00 0.00 H new ATOM 0 HG3 ARG A 19 4.900 0.635 7.725 1.00 0.00 H new ATOM 0 HD2 ARG A 19 3.850 2.841 8.303 1.00 0.00 H new ATOM 0 HD3 ARG A 19 2.462 2.436 7.313 1.00 0.00 H new ATOM 0 HE ARG A 19 2.915 0.331 9.220 1.00 0.00 H new ATOM 0 HH11 ARG A 19 1.667 3.637 9.139 1.00 0.00 H new ATOM 0 HH12 ARG A 19 0.664 3.365 10.568 1.00 0.00 H new ATOM 0 HH21 ARG A 19 1.627 0.087 11.016 1.00 0.00 H new ATOM 0 HH22 ARG A 19 0.643 1.439 11.586 1.00 0.00 H new ATOM 290 N THR A 20 4.636 -1.109 4.761 1.00 0.00 N ATOM 291 CA THR A 20 3.875 -2.183 4.099 1.00 0.00 C ATOM 292 C THR A 20 2.451 -2.220 4.648 1.00 0.00 C ATOM 293 O THR A 20 2.252 -2.284 5.864 1.00 0.00 O ATOM 294 CB THR A 20 4.566 -3.543 4.306 1.00 0.00 C ATOM 295 OG1 THR A 20 5.780 -3.585 3.582 1.00 0.00 O ATOM 296 CG2 THR A 20 3.746 -4.739 3.827 1.00 0.00 C ATOM 0 H THR A 20 4.758 -1.281 5.759 1.00 0.00 H new ATOM 0 HA THR A 20 3.838 -1.980 3.029 1.00 0.00 H new ATOM 0 HB THR A 20 4.709 -3.622 5.384 1.00 0.00 H new ATOM 0 HG1 THR A 20 6.214 -4.453 3.721 1.00 0.00 H new ATOM 0 HG21 THR A 20 4.303 -5.658 4.009 1.00 0.00 H new ATOM 0 HG22 THR A 20 2.802 -4.774 4.370 1.00 0.00 H new ATOM 0 HG23 THR A 20 3.547 -4.640 2.760 1.00 0.00 H new ATOM 304 N TYR A 21 1.463 -2.214 3.750 1.00 0.00 N ATOM 305 CA TYR A 21 0.044 -2.356 4.040 1.00 0.00 C ATOM 306 C TYR A 21 -0.539 -3.589 3.321 1.00 0.00 C ATOM 307 O TYR A 21 0.115 -4.174 2.454 1.00 0.00 O ATOM 308 CB TYR A 21 -0.663 -1.074 3.598 1.00 0.00 C ATOM 309 CG TYR A 21 -0.044 0.249 4.020 1.00 0.00 C ATOM 310 CD1 TYR A 21 0.908 0.878 3.193 1.00 0.00 C ATOM 311 CD2 TYR A 21 -0.459 0.875 5.212 1.00 0.00 C ATOM 312 CE1 TYR A 21 1.439 2.132 3.552 1.00 0.00 C ATOM 313 CE2 TYR A 21 0.067 2.131 5.573 1.00 0.00 C ATOM 314 CZ TYR A 21 1.017 2.764 4.740 1.00 0.00 C ATOM 315 OH TYR A 21 1.528 3.980 5.074 1.00 0.00 O ATOM 0 H TYR A 21 1.646 -2.104 2.753 1.00 0.00 H new ATOM 0 HA TYR A 21 -0.107 -2.508 5.109 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -0.728 -1.083 2.510 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -1.684 -1.104 3.978 1.00 0.00 H new ATOM 0 HD1 TYR A 21 1.231 0.397 2.282 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -1.183 0.391 5.851 1.00 0.00 H new ATOM 0 HE1 TYR A 21 2.170 2.610 2.917 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -0.256 2.610 6.486 1.00 0.00 H new ATOM 0 HH TYR A 21 1.134 4.279 5.920 1.00 0.00 H new ATOM 325 N ALA A 22 -1.775 -3.984 3.649 1.00 0.00 N ATOM 326 CA ALA A 22 -2.370 -5.244 3.182 1.00 0.00 C ATOM 327 C ALA A 22 -2.696 -5.263 1.674 1.00 0.00 C ATOM 328 O ALA A 22 -2.680 -6.327 1.051 1.00 0.00 O ATOM 329 CB ALA A 22 -3.639 -5.498 4.003 1.00 0.00 C ATOM 0 H ALA A 22 -2.394 -3.437 4.248 1.00 0.00 H new ATOM 0 HA ALA A 22 -1.633 -6.034 3.326 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -4.103 -6.429 3.677 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -3.380 -5.572 5.059 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -4.338 -4.674 3.857 1.00 0.00 H new ATOM 335 N ASN A 23 -2.978 -4.094 1.089 1.00 0.00 N ATOM 336 CA ASN A 23 -3.290 -3.906 -0.325 1.00 0.00 C ATOM 337 C ASN A 23 -3.088 -2.446 -0.745 1.00 0.00 C ATOM 338 O ASN A 23 -2.889 -1.561 0.088 1.00 0.00 O ATOM 339 CB ASN A 23 -4.719 -4.393 -0.670 1.00 0.00 C ATOM 340 CG ASN A 23 -5.744 -4.346 0.462 1.00 0.00 C ATOM 341 OD1 ASN A 23 -5.747 -5.136 1.393 1.00 0.00 O ATOM 342 ND2 ASN A 23 -6.686 -3.433 0.415 1.00 0.00 N ATOM 0 H ASN A 23 -2.995 -3.219 1.613 1.00 0.00 H new ATOM 0 HA ASN A 23 -2.593 -4.521 -0.894 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -5.095 -3.790 -1.497 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -4.653 -5.420 -1.029 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -7.397 -3.396 1.145 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -6.707 -2.761 -0.352 1.00 0.00 H new ATOM 349 N SER A 24 -3.185 -2.177 -2.047 1.00 0.00 N ATOM 350 CA SER A 24 -3.019 -0.827 -2.585 1.00 0.00 C ATOM 351 C SER A 24 -4.071 0.173 -2.095 1.00 0.00 C ATOM 352 O SER A 24 -3.739 1.307 -1.749 1.00 0.00 O ATOM 353 CB SER A 24 -2.983 -0.866 -4.117 1.00 0.00 C ATOM 354 OG SER A 24 -4.159 -1.492 -4.609 1.00 0.00 O ATOM 0 H SER A 24 -3.380 -2.885 -2.755 1.00 0.00 H new ATOM 0 HA SER A 24 -2.065 -0.464 -2.202 1.00 0.00 H new ATOM 0 HB2 SER A 24 -2.905 0.146 -4.514 1.00 0.00 H new ATOM 0 HB3 SER A 24 -2.101 -1.410 -4.456 1.00 0.00 H new ATOM 0 HG SER A 24 -4.133 -1.513 -5.588 1.00 0.00 H new ATOM 360 N CYS A 25 -5.332 -0.258 -1.999 1.00 0.00 N ATOM 361 CA CYS A 25 -6.481 0.521 -1.523 1.00 0.00 C ATOM 362 C CYS A 25 -6.291 1.088 -0.105 1.00 0.00 C ATOM 363 O CYS A 25 -6.544 2.254 0.185 1.00 0.00 O ATOM 364 CB CYS A 25 -7.694 -0.403 -1.541 1.00 0.00 C ATOM 365 SG CYS A 25 -9.288 0.450 -1.511 1.00 0.00 S ATOM 0 H CYS A 25 -5.593 -1.208 -2.264 1.00 0.00 H new ATOM 0 HA CYS A 25 -6.605 1.382 -2.179 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -7.647 -1.026 -2.434 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -7.638 -1.072 -0.682 1.00 0.00 H new ATOM 370 N ILE A 26 -5.830 0.227 0.794 1.00 0.00 N ATOM 371 CA ILE A 26 -5.595 0.581 2.203 1.00 0.00 C ATOM 372 C ILE A 26 -4.390 1.519 2.363 1.00 0.00 C ATOM 373 O ILE A 26 -4.424 2.453 3.165 1.00 0.00 O ATOM 374 CB ILE A 26 -5.494 -0.692 3.081 1.00 0.00 C ATOM 375 CG1 ILE A 26 -6.084 -0.495 4.489 1.00 0.00 C ATOM 376 CG2 ILE A 26 -4.079 -1.188 3.317 1.00 0.00 C ATOM 377 CD1 ILE A 26 -7.612 -0.360 4.516 1.00 0.00 C ATOM 0 H ILE A 26 -5.605 -0.743 0.573 1.00 0.00 H new ATOM 0 HA ILE A 26 -6.457 1.144 2.561 1.00 0.00 H new ATOM 0 HB ILE A 26 -6.058 -1.417 2.494 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -5.794 -1.340 5.114 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -5.643 0.397 4.934 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -4.106 -2.081 3.941 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -3.613 -1.427 2.361 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -3.501 -0.412 3.819 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -7.947 -0.224 5.544 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -7.912 0.502 3.920 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -8.064 -1.262 4.103 1.00 0.00 H new ATOM 389 N ALA A 27 -3.351 1.307 1.551 1.00 0.00 N ATOM 390 CA ALA A 27 -2.210 2.220 1.435 1.00 0.00 C ATOM 391 C ALA A 27 -2.657 3.639 1.021 1.00 0.00 C ATOM 392 O ALA A 27 -2.409 4.603 1.753 1.00 0.00 O ATOM 393 CB ALA A 27 -1.165 1.626 0.480 1.00 0.00 C ATOM 0 H ALA A 27 -3.277 0.487 0.949 1.00 0.00 H new ATOM 0 HA ALA A 27 -1.743 2.330 2.414 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -0.319 2.308 0.397 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -0.821 0.667 0.868 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -1.612 1.481 -0.504 1.00 0.00 H new ATOM 399 N ARG A 28 -3.383 3.781 -0.103 1.00 0.00 N ATOM 400 CA ARG A 28 -3.896 5.081 -0.591 1.00 0.00 C ATOM 401 C ARG A 28 -4.850 5.781 0.378 1.00 0.00 C ATOM 402 O ARG A 28 -4.878 7.009 0.412 1.00 0.00 O ATOM 403 CB ARG A 28 -4.517 4.957 -1.994 1.00 0.00 C ATOM 404 CG ARG A 28 -5.760 4.058 -2.050 1.00 0.00 C ATOM 405 CD ARG A 28 -6.497 4.101 -3.393 1.00 0.00 C ATOM 406 NE ARG A 28 -5.687 3.550 -4.499 1.00 0.00 N ATOM 407 CZ ARG A 28 -6.120 3.172 -5.689 1.00 0.00 C ATOM 408 NH1 ARG A 28 -7.383 3.203 -6.009 1.00 0.00 N ATOM 409 NH2 ARG A 28 -5.284 2.750 -6.593 1.00 0.00 N ATOM 0 H ARG A 28 -3.633 2.995 -0.703 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.020 5.726 -0.658 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -4.784 5.952 -2.351 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -3.766 4.564 -2.679 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -5.463 3.030 -1.843 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -6.448 4.356 -1.259 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -7.427 3.538 -3.312 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -6.767 5.132 -3.623 1.00 0.00 H new ATOM 0 HE ARG A 28 -4.687 3.451 -4.326 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -8.073 3.527 -5.331 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -7.681 2.904 -6.937 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -4.286 2.709 -6.385 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -5.627 2.460 -7.509 1.00 0.00 H new ATOM 423 N CYS A 29 -5.578 5.032 1.205 1.00 0.00 N ATOM 424 CA CYS A 29 -6.435 5.577 2.263 1.00 0.00 C ATOM 425 C CYS A 29 -5.674 6.356 3.365 1.00 0.00 C ATOM 426 O CYS A 29 -6.276 7.200 4.031 1.00 0.00 O ATOM 427 CB CYS A 29 -7.291 4.450 2.855 1.00 0.00 C ATOM 428 SG CYS A 29 -8.713 3.973 1.835 1.00 0.00 S ATOM 0 H CYS A 29 -5.591 4.013 1.160 1.00 0.00 H new ATOM 0 HA CYS A 29 -7.077 6.325 1.797 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -6.660 3.574 3.010 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -7.651 4.761 3.836 1.00 0.00 H new ATOM 0 HG CYS A 29 -8.323 3.155 0.903 1.00 0.00 H new ATOM 433 N ASN A 30 -4.359 6.149 3.535 1.00 0.00 N ATOM 434 CA ASN A 30 -3.478 6.990 4.357 1.00 0.00 C ATOM 435 C ASN A 30 -2.928 8.233 3.613 1.00 0.00 C ATOM 436 O ASN A 30 -2.278 9.082 4.225 1.00 0.00 O ATOM 437 CB ASN A 30 -2.338 6.101 4.888 1.00 0.00 C ATOM 438 CG ASN A 30 -2.714 5.397 6.179 1.00 0.00 C ATOM 439 OD1 ASN A 30 -2.812 6.003 7.237 1.00 0.00 O ATOM 440 ND2 ASN A 30 -2.928 4.101 6.149 1.00 0.00 N ATOM 0 H ASN A 30 -3.867 5.372 3.093 1.00 0.00 H new ATOM 0 HA ASN A 30 -4.064 7.401 5.179 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -2.077 5.358 4.134 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -1.451 6.712 5.054 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -3.175 3.605 7.005 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -2.848 3.591 5.269 1.00 0.00 H new ATOM 447 N GLY A 31 -3.180 8.358 2.305 1.00 0.00 N ATOM 448 CA GLY A 31 -2.784 9.476 1.437 1.00 0.00 C ATOM 449 C GLY A 31 -1.515 9.238 0.603 1.00 0.00 C ATOM 450 O GLY A 31 -1.227 10.021 -0.305 1.00 0.00 O ATOM 0 H GLY A 31 -3.695 7.641 1.793 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -3.608 9.699 0.760 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -2.632 10.360 2.056 1.00 0.00 H new ATOM 454 N VAL A 32 -0.759 8.168 0.878 1.00 0.00 N ATOM 455 CA VAL A 32 0.483 7.782 0.199 1.00 0.00 C ATOM 456 C VAL A 32 0.241 6.693 -0.854 1.00 0.00 C ATOM 457 O VAL A 32 -0.568 5.789 -0.648 1.00 0.00 O ATOM 458 CB VAL A 32 1.514 7.312 1.242 1.00 0.00 C ATOM 459 CG1 VAL A 32 2.032 8.511 2.046 1.00 0.00 C ATOM 460 CG2 VAL A 32 1.009 6.241 2.225 1.00 0.00 C ATOM 0 H VAL A 32 -1.011 7.514 1.619 1.00 0.00 H new ATOM 0 HA VAL A 32 0.871 8.654 -0.327 1.00 0.00 H new ATOM 0 HB VAL A 32 2.306 6.843 0.659 1.00 0.00 H new ATOM 0 HG11 VAL A 32 2.760 8.169 2.781 1.00 0.00 H new ATOM 0 HG12 VAL A 32 2.505 9.225 1.371 1.00 0.00 H new ATOM 0 HG13 VAL A 32 1.199 8.993 2.558 1.00 0.00 H new ATOM 0 HG21 VAL A 32 1.808 5.977 2.918 1.00 0.00 H new ATOM 0 HG22 VAL A 32 0.159 6.632 2.784 1.00 0.00 H new ATOM 0 HG23 VAL A 32 0.702 5.354 1.671 1.00 0.00 H new ATOM 470 N SER A 33 0.946 6.762 -1.988 1.00 0.00 N ATOM 471 CA SER A 33 0.840 5.757 -3.061 1.00 0.00 C ATOM 472 C SER A 33 1.857 4.623 -2.907 1.00 0.00 C ATOM 473 O SER A 33 2.789 4.677 -2.097 1.00 0.00 O ATOM 474 CB SER A 33 0.973 6.423 -4.435 1.00 0.00 C ATOM 475 OG SER A 33 0.593 5.542 -5.481 1.00 0.00 O ATOM 0 H SER A 33 1.606 7.513 -2.192 1.00 0.00 H new ATOM 0 HA SER A 33 -0.149 5.306 -2.979 1.00 0.00 H new ATOM 0 HB2 SER A 33 0.351 7.318 -4.468 1.00 0.00 H new ATOM 0 HB3 SER A 33 2.003 6.745 -4.586 1.00 0.00 H new ATOM 0 HG SER A 33 0.688 5.998 -6.343 1.00 0.00 H new ATOM 481 N ILE A 34 1.667 3.579 -3.706 1.00 0.00 N ATOM 482 CA ILE A 34 2.498 2.398 -3.830 1.00 0.00 C ATOM 483 C ILE A 34 3.809 2.744 -4.551 1.00 0.00 C ATOM 484 O ILE A 34 3.812 3.408 -5.592 1.00 0.00 O ATOM 485 CB ILE A 34 1.668 1.266 -4.486 1.00 0.00 C ATOM 486 CG1 ILE A 34 1.662 1.165 -6.030 1.00 0.00 C ATOM 487 CG2 ILE A 34 0.209 1.240 -3.982 1.00 0.00 C ATOM 488 CD1 ILE A 34 2.832 0.337 -6.586 1.00 0.00 C ATOM 0 H ILE A 34 0.862 3.538 -4.331 1.00 0.00 H new ATOM 0 HA ILE A 34 2.807 2.024 -2.854 1.00 0.00 H new ATOM 0 HB ILE A 34 2.225 0.391 -4.151 1.00 0.00 H new ATOM 0 HG12 ILE A 34 0.722 0.718 -6.355 1.00 0.00 H new ATOM 0 HG13 ILE A 34 1.701 2.168 -6.454 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -0.331 0.429 -4.472 1.00 0.00 H new ATOM 0 HG22 ILE A 34 0.199 1.083 -2.903 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -0.273 2.189 -4.215 1.00 0.00 H new ATOM 0 HD11 ILE A 34 2.770 0.305 -7.674 1.00 0.00 H new ATOM 0 HD12 ILE A 34 3.775 0.795 -6.290 1.00 0.00 H new ATOM 0 HD13 ILE A 34 2.781 -0.677 -6.189 1.00 0.00 H new ATOM 500 N LYS A 35 4.939 2.304 -3.988 1.00 0.00 N ATOM 501 CA LYS A 35 6.279 2.402 -4.592 1.00 0.00 C ATOM 502 C LYS A 35 6.634 1.161 -5.419 1.00 0.00 C ATOM 503 O LYS A 35 7.254 1.283 -6.475 1.00 0.00 O ATOM 504 CB LYS A 35 7.311 2.649 -3.474 1.00 0.00 C ATOM 505 CG LYS A 35 8.546 3.447 -3.921 1.00 0.00 C ATOM 506 CD LYS A 35 8.169 4.858 -4.407 1.00 0.00 C ATOM 507 CE LYS A 35 9.344 5.833 -4.281 1.00 0.00 C ATOM 508 NZ LYS A 35 8.907 7.223 -4.565 1.00 0.00 N ATOM 0 H LYS A 35 4.951 1.856 -3.072 1.00 0.00 H new ATOM 0 HA LYS A 35 6.289 3.240 -5.289 1.00 0.00 H new ATOM 0 HB2 LYS A 35 6.824 3.182 -2.657 1.00 0.00 H new ATOM 0 HB3 LYS A 35 7.638 1.688 -3.078 1.00 0.00 H new ATOM 0 HG2 LYS A 35 9.249 3.524 -3.092 1.00 0.00 H new ATOM 0 HG3 LYS A 35 9.055 2.911 -4.722 1.00 0.00 H new ATOM 0 HD2 LYS A 35 7.845 4.810 -5.447 1.00 0.00 H new ATOM 0 HD3 LYS A 35 7.324 5.229 -3.827 1.00 0.00 H new ATOM 0 HE2 LYS A 35 9.763 5.777 -3.276 1.00 0.00 H new ATOM 0 HE3 LYS A 35 10.136 5.547 -4.973 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 9.725 7.863 -4.507 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 8.497 7.270 -5.520 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 8.192 7.512 -3.867 1.00 0.00 H new ATOM 522 N SER A 36 6.209 -0.018 -4.959 1.00 0.00 N ATOM 523 CA SER A 36 6.286 -1.294 -5.692 1.00 0.00 C ATOM 524 C SER A 36 5.264 -2.325 -5.197 1.00 0.00 C ATOM 525 O SER A 36 4.732 -2.230 -4.089 1.00 0.00 O ATOM 526 CB SER A 36 7.699 -1.899 -5.624 1.00 0.00 C ATOM 527 OG SER A 36 8.234 -1.893 -4.308 1.00 0.00 O ATOM 0 H SER A 36 5.787 -0.119 -4.036 1.00 0.00 H new ATOM 0 HA SER A 36 6.046 -1.055 -6.728 1.00 0.00 H new ATOM 0 HB2 SER A 36 7.670 -2.923 -5.995 1.00 0.00 H new ATOM 0 HB3 SER A 36 8.362 -1.339 -6.284 1.00 0.00 H new ATOM 0 HG SER A 36 9.131 -2.288 -4.318 1.00 0.00 H new ATOM 533 N GLU A 37 4.986 -3.327 -6.034 1.00 0.00 N ATOM 534 CA GLU A 37 4.170 -4.494 -5.705 1.00 0.00 C ATOM 535 C GLU A 37 4.900 -5.478 -4.776 1.00 0.00 C ATOM 536 O GLU A 37 6.119 -5.663 -4.855 1.00 0.00 O ATOM 537 CB GLU A 37 3.714 -5.204 -6.989 1.00 0.00 C ATOM 538 CG GLU A 37 4.817 -5.491 -8.024 1.00 0.00 C ATOM 539 CD GLU A 37 4.335 -6.461 -9.118 1.00 0.00 C ATOM 540 OE1 GLU A 37 3.358 -6.141 -9.844 1.00 0.00 O ATOM 541 OE2 GLU A 37 4.934 -7.555 -9.277 1.00 0.00 O ATOM 0 H GLU A 37 5.336 -3.347 -6.992 1.00 0.00 H new ATOM 0 HA GLU A 37 3.296 -4.134 -5.163 1.00 0.00 H new ATOM 0 HB2 GLU A 37 3.247 -6.149 -6.713 1.00 0.00 H new ATOM 0 HB3 GLU A 37 2.945 -4.595 -7.465 1.00 0.00 H new ATOM 0 HG2 GLU A 37 5.137 -4.556 -8.483 1.00 0.00 H new ATOM 0 HG3 GLU A 37 5.687 -5.914 -7.521 1.00 0.00 H new ATOM 548 N GLY A 38 4.127 -6.136 -3.910 1.00 0.00 N ATOM 549 CA GLY A 38 4.613 -6.994 -2.831 1.00 0.00 C ATOM 550 C GLY A 38 5.111 -6.178 -1.633 1.00 0.00 C ATOM 551 O GLY A 38 5.569 -5.042 -1.766 1.00 0.00 O ATOM 0 H GLY A 38 3.109 -6.083 -3.943 1.00 0.00 H new ATOM 0 HA2 GLY A 38 3.813 -7.661 -2.509 1.00 0.00 H new ATOM 0 HA3 GLY A 38 5.422 -7.623 -3.203 1.00 0.00 H new ATOM 555 N SER A 39 5.049 -6.773 -0.444 1.00 0.00 N ATOM 556 CA SER A 39 5.683 -6.240 0.770 1.00 0.00 C ATOM 557 C SER A 39 7.197 -6.089 0.608 1.00 0.00 C ATOM 558 O SER A 39 7.851 -6.933 -0.015 1.00 0.00 O ATOM 559 CB SER A 39 5.379 -7.152 1.961 1.00 0.00 C ATOM 560 OG SER A 39 5.559 -8.528 1.654 1.00 0.00 O ATOM 0 H SER A 39 4.552 -7.650 -0.290 1.00 0.00 H new ATOM 0 HA SER A 39 5.268 -5.248 0.947 1.00 0.00 H new ATOM 0 HB2 SER A 39 6.026 -6.882 2.796 1.00 0.00 H new ATOM 0 HB3 SER A 39 4.352 -6.987 2.287 1.00 0.00 H new ATOM 0 HG SER A 39 5.355 -9.069 2.445 1.00 0.00 H new ATOM 566 N CYS A 40 7.769 -5.028 1.184 1.00 0.00 N ATOM 567 CA CYS A 40 9.205 -4.747 1.067 1.00 0.00 C ATOM 568 C CYS A 40 10.062 -5.343 2.201 1.00 0.00 C ATOM 569 O CYS A 40 9.573 -5.555 3.318 1.00 0.00 O ATOM 570 CB CYS A 40 9.469 -3.244 0.898 1.00 0.00 C ATOM 571 SG CYS A 40 8.421 -2.062 1.778 1.00 0.00 S ATOM 0 H CYS A 40 7.256 -4.344 1.740 1.00 0.00 H new ATOM 0 HA CYS A 40 9.526 -5.262 0.161 1.00 0.00 H new ATOM 0 HB2 CYS A 40 10.500 -3.056 1.198 1.00 0.00 H new ATOM 0 HB3 CYS A 40 9.400 -3.016 -0.166 1.00 0.00 H new