USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 224 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 25 THR OG1 : rot -56:sc= 1.52 USER MOD Set 1.2: A 27 CYS SG : rot -69:sc= 0.351 USER MOD Single : A 12 SER OG : rot 180:sc= 0.234 USER MOD Single : A 15 GLN : amide:sc= -0.797 X(o=-0.8,f=-0.67) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 76:sc= 0.878 USER MOD Single : A 23 SER OG : rot 54:sc= 1.28 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 ASN : amide:sc= -1.62! K(o=-1.6!,f=0.26) USER MOD Single : A 50 TYR OH : rot 180:sc=-0.00345 USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 LYS NZ :NH3+ -169:sc=-0.00491 (180deg=-0.175) USER MOD Single : A 57 THR OG1 : rot -125:sc= 0.233 USER MOD Single : A 59 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 109 N SER A 12 17.103 -1.443 -0.820 1.00 0.00 N ATOM 110 CA SER A 12 16.750 -2.100 0.433 1.00 0.00 C ATOM 111 C SER A 12 15.497 -2.948 0.204 1.00 0.00 C ATOM 112 O SER A 12 14.854 -2.801 -0.833 1.00 0.00 O ATOM 113 CB SER A 12 16.528 -1.024 1.496 1.00 0.00 C ATOM 114 OG SER A 12 15.235 -0.469 1.387 1.00 0.00 O ATOM 0 HA SER A 12 17.545 -2.761 0.778 1.00 0.00 H new ATOM 0 HB2 SER A 12 16.661 -1.454 2.489 1.00 0.00 H new ATOM 0 HB3 SER A 12 17.276 -0.239 1.386 1.00 0.00 H new ATOM 0 HG SER A 12 15.114 0.216 2.077 1.00 0.00 H new ATOM 120 N PRO A 13 15.124 -3.831 1.137 1.00 0.00 N ATOM 121 CA PRO A 13 13.965 -4.694 0.970 1.00 0.00 C ATOM 122 C PRO A 13 12.695 -3.864 1.014 1.00 0.00 C ATOM 123 O PRO A 13 11.686 -4.213 0.404 1.00 0.00 O ATOM 124 CB PRO A 13 13.993 -5.620 2.184 1.00 0.00 C ATOM 125 CG PRO A 13 14.646 -4.735 3.245 1.00 0.00 C ATOM 126 CD PRO A 13 15.738 -4.052 2.427 1.00 0.00 C ATOM 0 HA PRO A 13 13.987 -5.233 0.023 1.00 0.00 H new ATOM 0 HB2 PRO A 13 12.993 -5.938 2.478 1.00 0.00 H new ATOM 0 HB3 PRO A 13 14.572 -6.524 1.994 1.00 0.00 H new ATOM 0 HG2 PRO A 13 13.944 -4.020 3.673 1.00 0.00 H new ATOM 0 HG3 PRO A 13 15.054 -5.316 4.072 1.00 0.00 H new ATOM 0 HD2 PRO A 13 16.052 -3.114 2.885 1.00 0.00 H new ATOM 0 HD3 PRO A 13 16.626 -4.679 2.344 1.00 0.00 H new ATOM 134 N GLU A 14 12.765 -2.757 1.746 1.00 0.00 N ATOM 135 CA GLU A 14 11.647 -1.852 1.873 1.00 0.00 C ATOM 136 C GLU A 14 11.489 -1.065 0.577 1.00 0.00 C ATOM 137 O GLU A 14 10.369 -0.828 0.135 1.00 0.00 O ATOM 138 CB GLU A 14 11.895 -0.908 3.050 1.00 0.00 C ATOM 139 CG GLU A 14 11.956 -1.646 4.388 1.00 0.00 C ATOM 140 CD GLU A 14 12.126 -0.674 5.556 1.00 0.00 C ATOM 141 OE1 GLU A 14 11.920 0.542 5.344 1.00 0.00 O ATOM 142 OE2 GLU A 14 12.463 -1.160 6.660 1.00 0.00 O ATOM 0 H GLU A 14 13.597 -2.470 2.262 1.00 0.00 H new ATOM 0 HA GLU A 14 10.729 -2.410 2.058 1.00 0.00 H new ATOM 0 HB2 GLU A 14 12.831 -0.372 2.891 1.00 0.00 H new ATOM 0 HB3 GLU A 14 11.102 -0.161 3.086 1.00 0.00 H new ATOM 0 HG2 GLU A 14 11.044 -2.227 4.526 1.00 0.00 H new ATOM 0 HG3 GLU A 14 12.786 -2.353 4.378 1.00 0.00 H new ATOM 149 N GLN A 15 12.602 -0.659 -0.038 1.00 0.00 N ATOM 150 CA GLN A 15 12.580 0.114 -1.264 1.00 0.00 C ATOM 151 C GLN A 15 11.931 -0.659 -2.411 1.00 0.00 C ATOM 152 O GLN A 15 11.361 -0.053 -3.313 1.00 0.00 O ATOM 153 CB GLN A 15 14.024 0.486 -1.608 1.00 0.00 C ATOM 154 CG GLN A 15 14.071 1.748 -2.467 1.00 0.00 C ATOM 155 CD GLN A 15 13.433 2.911 -1.720 1.00 0.00 C ATOM 156 OE1 GLN A 15 12.623 3.653 -2.269 1.00 0.00 O ATOM 157 NE2 GLN A 15 13.799 3.078 -0.451 1.00 0.00 N ATOM 0 H GLN A 15 13.540 -0.861 0.307 1.00 0.00 H new ATOM 0 HA GLN A 15 11.978 1.011 -1.118 1.00 0.00 H new ATOM 0 HB2 GLN A 15 14.592 0.644 -0.691 1.00 0.00 H new ATOM 0 HB3 GLN A 15 14.500 -0.338 -2.139 1.00 0.00 H new ATOM 0 HG2 GLN A 15 15.104 1.989 -2.717 1.00 0.00 H new ATOM 0 HG3 GLN A 15 13.547 1.578 -3.407 1.00 0.00 H new ATOM 0 HE21 GLN A 15 14.475 2.442 -0.027 1.00 0.00 H new ATOM 0 HE22 GLN A 15 13.404 3.842 0.098 1.00 0.00 H new ATOM 166 N GLU A 16 12.010 -1.993 -2.384 1.00 0.00 N ATOM 167 CA GLU A 16 11.432 -2.810 -3.445 1.00 0.00 C ATOM 168 C GLU A 16 9.909 -2.860 -3.326 1.00 0.00 C ATOM 169 O GLU A 16 9.219 -3.096 -4.314 1.00 0.00 O ATOM 170 CB GLU A 16 12.010 -4.225 -3.371 1.00 0.00 C ATOM 171 CG GLU A 16 13.518 -4.236 -3.611 1.00 0.00 C ATOM 172 CD GLU A 16 13.871 -3.879 -5.054 1.00 0.00 C ATOM 173 OE1 GLU A 16 13.971 -2.666 -5.345 1.00 0.00 O ATOM 174 OE2 GLU A 16 14.040 -4.820 -5.862 1.00 0.00 O ATOM 0 H GLU A 16 12.466 -2.524 -1.642 1.00 0.00 H new ATOM 0 HA GLU A 16 11.683 -2.362 -4.407 1.00 0.00 H new ATOM 0 HB2 GLU A 16 11.795 -4.655 -2.393 1.00 0.00 H new ATOM 0 HB3 GLU A 16 11.520 -4.857 -4.112 1.00 0.00 H new ATOM 0 HG2 GLU A 16 13.998 -3.528 -2.935 1.00 0.00 H new ATOM 0 HG3 GLU A 16 13.916 -5.223 -3.374 1.00 0.00 H new ATOM 181 N ALA A 17 9.393 -2.636 -2.114 1.00 0.00 N ATOM 182 CA ALA A 17 7.960 -2.603 -1.872 1.00 0.00 C ATOM 183 C ALA A 17 7.426 -1.168 -1.852 1.00 0.00 C ATOM 184 O ALA A 17 6.252 -0.948 -2.141 1.00 0.00 O ATOM 185 CB ALA A 17 7.674 -3.313 -0.549 1.00 0.00 C ATOM 0 H ALA A 17 9.959 -2.474 -1.281 1.00 0.00 H new ATOM 0 HA ALA A 17 7.446 -3.117 -2.685 1.00 0.00 H new ATOM 0 HB1 ALA A 17 6.602 -3.297 -0.352 1.00 0.00 H new ATOM 0 HB2 ALA A 17 8.017 -4.346 -0.609 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.199 -2.803 0.259 1.00 0.00 H new ATOM 191 N ILE A 18 8.272 -0.192 -1.518 1.00 0.00 N ATOM 192 CA ILE A 18 7.856 1.199 -1.400 1.00 0.00 C ATOM 193 C ILE A 18 7.765 1.872 -2.766 1.00 0.00 C ATOM 194 O ILE A 18 6.914 2.738 -2.959 1.00 0.00 O ATOM 195 CB ILE A 18 8.828 1.928 -0.458 1.00 0.00 C ATOM 196 CG1 ILE A 18 8.575 1.467 0.986 1.00 0.00 C ATOM 197 CG2 ILE A 18 8.663 3.447 -0.555 1.00 0.00 C ATOM 198 CD1 ILE A 18 9.685 1.924 1.934 1.00 0.00 C ATOM 0 H ILE A 18 9.261 -0.347 -1.323 1.00 0.00 H new ATOM 0 HA ILE A 18 6.853 1.245 -0.975 1.00 0.00 H new ATOM 0 HB ILE A 18 9.848 1.682 -0.755 1.00 0.00 H new ATOM 0 HG12 ILE A 18 7.619 1.861 1.330 1.00 0.00 H new ATOM 0 HG13 ILE A 18 8.500 0.380 1.012 1.00 0.00 H new ATOM 0 HG21 ILE A 18 9.364 3.933 0.123 1.00 0.00 H new ATOM 0 HG22 ILE A 18 8.863 3.770 -1.577 1.00 0.00 H new ATOM 0 HG23 ILE A 18 7.644 3.721 -0.281 1.00 0.00 H new ATOM 0 HD11 ILE A 18 9.467 1.577 2.944 1.00 0.00 H new ATOM 0 HD12 ILE A 18 10.638 1.509 1.606 1.00 0.00 H new ATOM 0 HD13 ILE A 18 9.743 3.012 1.929 1.00 0.00 H new ATOM 210 N GLU A 19 8.618 1.501 -3.730 1.00 0.00 N ATOM 211 CA GLU A 19 8.561 2.147 -5.031 1.00 0.00 C ATOM 212 C GLU A 19 7.301 1.732 -5.787 1.00 0.00 C ATOM 213 O GLU A 19 6.747 2.537 -6.531 1.00 0.00 O ATOM 214 CB GLU A 19 9.814 1.822 -5.847 1.00 0.00 C ATOM 215 CG GLU A 19 11.023 2.575 -5.288 1.00 0.00 C ATOM 216 CD GLU A 19 12.250 2.371 -6.179 1.00 0.00 C ATOM 217 OE1 GLU A 19 12.774 1.234 -6.202 1.00 0.00 O ATOM 218 OE2 GLU A 19 12.657 3.357 -6.832 1.00 0.00 O ATOM 0 H GLU A 19 9.332 0.779 -3.632 1.00 0.00 H new ATOM 0 HA GLU A 19 8.523 3.225 -4.876 1.00 0.00 H new ATOM 0 HB2 GLU A 19 10.003 0.749 -5.824 1.00 0.00 H new ATOM 0 HB3 GLU A 19 9.658 2.095 -6.890 1.00 0.00 H new ATOM 0 HG2 GLU A 19 10.793 3.638 -5.216 1.00 0.00 H new ATOM 0 HG3 GLU A 19 11.239 2.226 -4.278 1.00 0.00 H new ATOM 225 N SER A 20 6.839 0.492 -5.609 1.00 0.00 N ATOM 226 CA SER A 20 5.649 -0.008 -6.279 1.00 0.00 C ATOM 227 C SER A 20 4.379 0.514 -5.611 1.00 0.00 C ATOM 228 O SER A 20 3.319 0.551 -6.235 1.00 0.00 O ATOM 229 CB SER A 20 5.684 -1.531 -6.214 1.00 0.00 C ATOM 230 OG SER A 20 6.805 -2.017 -6.925 1.00 0.00 O ATOM 0 H SER A 20 7.284 -0.190 -4.995 1.00 0.00 H new ATOM 0 HA SER A 20 5.639 0.336 -7.313 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.731 -1.858 -5.175 1.00 0.00 H new ATOM 0 HB3 SER A 20 4.768 -1.943 -6.637 1.00 0.00 H new ATOM 0 HG SER A 20 6.823 -2.996 -6.878 1.00 0.00 H new ATOM 236 N PHE A 21 4.480 0.927 -4.342 1.00 0.00 N ATOM 237 CA PHE A 21 3.355 1.498 -3.620 1.00 0.00 C ATOM 238 C PHE A 21 3.099 2.914 -4.115 1.00 0.00 C ATOM 239 O PHE A 21 1.960 3.297 -4.377 1.00 0.00 O ATOM 240 CB PHE A 21 3.709 1.510 -2.133 1.00 0.00 C ATOM 241 CG PHE A 21 2.571 1.865 -1.199 1.00 0.00 C ATOM 242 CD1 PHE A 21 2.105 3.186 -1.123 1.00 0.00 C ATOM 243 CD2 PHE A 21 1.986 0.879 -0.390 1.00 0.00 C ATOM 244 CE1 PHE A 21 1.033 3.507 -0.280 1.00 0.00 C ATOM 245 CE2 PHE A 21 0.917 1.200 0.455 1.00 0.00 C ATOM 246 CZ PHE A 21 0.432 2.512 0.502 1.00 0.00 C ATOM 0 H PHE A 21 5.340 0.872 -3.797 1.00 0.00 H new ATOM 0 HA PHE A 21 2.452 0.910 -3.783 1.00 0.00 H new ATOM 0 HB2 PHE A 21 4.088 0.526 -1.859 1.00 0.00 H new ATOM 0 HB3 PHE A 21 4.521 2.220 -1.976 1.00 0.00 H new ATOM 0 HD1 PHE A 21 2.574 3.957 -1.716 1.00 0.00 H new ATOM 0 HD2 PHE A 21 2.362 -0.133 -0.419 1.00 0.00 H new ATOM 0 HE1 PHE A 21 0.669 4.523 -0.233 1.00 0.00 H new ATOM 0 HE2 PHE A 21 0.467 0.435 1.071 1.00 0.00 H new ATOM 0 HZ PHE A 21 -0.404 2.757 1.140 1.00 0.00 H new ATOM 256 N THR A 22 4.182 3.686 -4.239 1.00 0.00 N ATOM 257 CA THR A 22 4.142 5.060 -4.725 1.00 0.00 C ATOM 258 C THR A 22 3.928 5.093 -6.237 1.00 0.00 C ATOM 259 O THR A 22 3.762 6.163 -6.819 1.00 0.00 O ATOM 260 CB THR A 22 5.468 5.762 -4.412 1.00 0.00 C ATOM 261 OG1 THR A 22 6.028 5.295 -3.203 1.00 0.00 O ATOM 262 CG2 THR A 22 5.271 7.266 -4.246 1.00 0.00 C ATOM 0 H THR A 22 5.121 3.367 -4.001 1.00 0.00 H new ATOM 0 HA THR A 22 3.316 5.568 -4.228 1.00 0.00 H new ATOM 0 HB THR A 22 6.128 5.545 -5.252 1.00 0.00 H new ATOM 0 HG1 THR A 22 6.430 4.413 -3.348 1.00 0.00 H new ATOM 0 HG21 THR A 22 6.229 7.736 -4.025 1.00 0.00 H new ATOM 0 HG22 THR A 22 4.866 7.684 -5.168 1.00 0.00 H new ATOM 0 HG23 THR A 22 4.577 7.454 -3.427 1.00 0.00 H new ATOM 270 N SER A 23 3.934 3.924 -6.884 1.00 0.00 N ATOM 271 CA SER A 23 3.663 3.841 -8.311 1.00 0.00 C ATOM 272 C SER A 23 2.178 3.638 -8.572 1.00 0.00 C ATOM 273 O SER A 23 1.699 3.879 -9.678 1.00 0.00 O ATOM 274 CB SER A 23 4.429 2.675 -8.917 1.00 0.00 C ATOM 275 OG SER A 23 5.818 2.926 -8.910 1.00 0.00 O ATOM 0 H SER A 23 4.124 3.027 -6.438 1.00 0.00 H new ATOM 0 HA SER A 23 3.981 4.778 -8.768 1.00 0.00 H new ATOM 0 HB2 SER A 23 4.217 1.765 -8.356 1.00 0.00 H new ATOM 0 HB3 SER A 23 4.091 2.505 -9.939 1.00 0.00 H new ATOM 0 HG SER A 23 6.104 3.159 -8.002 1.00 0.00 H new ATOM 281 N LEU A 24 1.447 3.195 -7.547 1.00 0.00 N ATOM 282 CA LEU A 24 0.025 2.901 -7.640 1.00 0.00 C ATOM 283 C LEU A 24 -0.786 3.870 -6.786 1.00 0.00 C ATOM 284 O LEU A 24 -2.001 3.971 -6.950 1.00 0.00 O ATOM 285 CB LEU A 24 -0.194 1.459 -7.194 1.00 0.00 C ATOM 286 CG LEU A 24 0.411 0.447 -8.177 1.00 0.00 C ATOM 287 CD1 LEU A 24 0.261 -0.964 -7.614 1.00 0.00 C ATOM 288 CD2 LEU A 24 -0.284 0.496 -9.537 1.00 0.00 C ATOM 0 H LEU A 24 1.836 3.030 -6.619 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.314 3.022 -8.669 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.249 1.315 -6.209 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.263 1.270 -7.094 1.00 0.00 H new ATOM 0 HG LEU A 24 1.462 0.705 -8.309 1.00 0.00 H new ATOM 0 HD11 LEU A 24 0.691 -1.682 -8.312 1.00 0.00 H new ATOM 0 HD12 LEU A 24 0.781 -1.032 -6.658 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.796 -1.187 -7.469 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.172 -0.234 -10.205 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.342 0.264 -9.414 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -0.179 1.493 -9.964 1.00 0.00 H new ATOM 300 N THR A 25 -0.113 4.578 -5.878 1.00 0.00 N ATOM 301 CA THR A 25 -0.705 5.658 -5.107 1.00 0.00 C ATOM 302 C THR A 25 0.179 6.886 -5.283 1.00 0.00 C ATOM 303 O THR A 25 1.352 6.755 -5.620 1.00 0.00 O ATOM 304 CB THR A 25 -0.846 5.282 -3.629 1.00 0.00 C ATOM 305 OG1 THR A 25 0.429 5.134 -3.053 1.00 0.00 O ATOM 306 CG2 THR A 25 -1.632 3.984 -3.453 1.00 0.00 C ATOM 0 H THR A 25 0.869 4.411 -5.659 1.00 0.00 H new ATOM 0 HA THR A 25 -1.713 5.864 -5.466 1.00 0.00 H new ATOM 0 HB THR A 25 -1.392 6.083 -3.132 1.00 0.00 H new ATOM 0 HG1 THR A 25 0.941 4.468 -3.558 1.00 0.00 H new ATOM 0 HG21 THR A 25 -1.712 3.748 -2.392 1.00 0.00 H new ATOM 0 HG22 THR A 25 -2.630 4.103 -3.875 1.00 0.00 H new ATOM 0 HG23 THR A 25 -1.115 3.173 -3.967 1.00 0.00 H new ATOM 314 N LYS A 26 -0.370 8.080 -5.060 1.00 0.00 N ATOM 315 CA LYS A 26 0.346 9.326 -5.307 1.00 0.00 C ATOM 316 C LYS A 26 0.705 10.041 -4.004 1.00 0.00 C ATOM 317 O LYS A 26 0.877 11.259 -3.987 1.00 0.00 O ATOM 318 CB LYS A 26 -0.430 10.204 -6.294 1.00 0.00 C ATOM 319 CG LYS A 26 -0.681 9.484 -7.626 1.00 0.00 C ATOM 320 CD LYS A 26 0.607 8.967 -8.279 1.00 0.00 C ATOM 321 CE LYS A 26 1.578 10.115 -8.550 1.00 0.00 C ATOM 322 NZ LYS A 26 2.815 9.620 -9.186 1.00 0.00 N ATOM 0 H LYS A 26 -1.318 8.208 -4.705 1.00 0.00 H new ATOM 0 HA LYS A 26 1.300 9.093 -5.779 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -1.384 10.492 -5.852 1.00 0.00 H new ATOM 0 HB3 LYS A 26 0.127 11.123 -6.477 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -1.358 8.647 -7.458 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -1.182 10.166 -8.313 1.00 0.00 H new ATOM 0 HD2 LYS A 26 1.080 8.231 -7.628 1.00 0.00 H new ATOM 0 HD3 LYS A 26 0.368 8.459 -9.213 1.00 0.00 H new ATOM 0 HE2 LYS A 26 1.103 10.854 -9.196 1.00 0.00 H new ATOM 0 HE3 LYS A 26 1.822 10.619 -7.615 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 3.459 10.418 -9.360 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 3.278 8.933 -8.557 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 2.581 9.160 -10.089 1.00 0.00 H new ATOM 336 N CYS A 27 0.821 9.279 -2.916 1.00 0.00 N ATOM 337 CA CYS A 27 1.258 9.799 -1.632 1.00 0.00 C ATOM 338 C CYS A 27 2.783 9.790 -1.568 1.00 0.00 C ATOM 339 O CYS A 27 3.441 9.383 -2.525 1.00 0.00 O ATOM 340 CB CYS A 27 0.637 8.962 -0.511 1.00 0.00 C ATOM 341 SG CYS A 27 1.239 7.252 -0.595 1.00 0.00 S ATOM 0 H CYS A 27 0.612 8.281 -2.907 1.00 0.00 H new ATOM 0 HA CYS A 27 0.927 10.830 -1.508 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.887 9.396 0.457 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.450 8.977 -0.596 1.00 0.00 H new ATOM 0 HG CYS A 27 0.758 6.674 -1.656 1.00 0.00 H new ATOM 347 N ASP A 28 3.361 10.236 -0.451 1.00 0.00 N ATOM 348 CA ASP A 28 4.798 10.206 -0.263 1.00 0.00 C ATOM 349 C ASP A 28 5.265 8.770 0.000 1.00 0.00 C ATOM 350 O ASP A 28 4.487 7.956 0.500 1.00 0.00 O ATOM 351 CB ASP A 28 5.147 11.107 0.913 1.00 0.00 C ATOM 352 CG ASP A 28 4.784 12.564 0.632 1.00 0.00 C ATOM 353 OD1 ASP A 28 5.563 13.218 -0.098 1.00 0.00 O ATOM 354 OD2 ASP A 28 3.735 13.012 1.146 1.00 0.00 O ATOM 0 H ASP A 28 2.844 10.624 0.338 1.00 0.00 H new ATOM 0 HA ASP A 28 5.302 10.563 -1.161 1.00 0.00 H new ATOM 0 HB2 ASP A 28 4.619 10.765 1.803 1.00 0.00 H new ATOM 0 HB3 ASP A 28 6.213 11.032 1.126 1.00 0.00 H new ATOM 672 N ALA A 46 -1.125 -4.175 1.527 1.00 0.00 N ATOM 673 CA ALA A 46 -0.843 -2.825 1.983 1.00 0.00 C ATOM 674 C ALA A 46 -1.623 -1.786 1.184 1.00 0.00 C ATOM 675 O ALA A 46 -1.981 -0.738 1.716 1.00 0.00 O ATOM 676 CB ALA A 46 0.648 -2.591 1.804 1.00 0.00 C ATOM 0 HA ALA A 46 -1.144 -2.722 3.026 1.00 0.00 H new ATOM 0 HB1 ALA A 46 0.901 -1.584 2.136 1.00 0.00 H new ATOM 0 HB2 ALA A 46 1.204 -3.319 2.395 1.00 0.00 H new ATOM 0 HB3 ALA A 46 0.910 -2.702 0.752 1.00 0.00 H new ATOM 682 N LEU A 47 -1.890 -2.074 -0.092 1.00 0.00 N ATOM 683 CA LEU A 47 -2.629 -1.146 -0.931 1.00 0.00 C ATOM 684 C LEU A 47 -4.086 -1.099 -0.482 1.00 0.00 C ATOM 685 O LEU A 47 -4.690 -0.030 -0.474 1.00 0.00 O ATOM 686 CB LEU A 47 -2.508 -1.580 -2.392 1.00 0.00 C ATOM 687 CG LEU A 47 -1.102 -1.364 -2.950 1.00 0.00 C ATOM 688 CD1 LEU A 47 -1.037 -1.908 -4.374 1.00 0.00 C ATOM 689 CD2 LEU A 47 -0.730 0.118 -2.985 1.00 0.00 C ATOM 0 H LEU A 47 -1.606 -2.936 -0.558 1.00 0.00 H new ATOM 0 HA LEU A 47 -2.215 -0.142 -0.837 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -2.772 -2.634 -2.478 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -3.225 -1.022 -2.994 1.00 0.00 H new ATOM 0 HG LEU A 47 -0.402 -1.885 -2.297 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -0.035 -1.756 -4.776 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -1.268 -2.973 -4.367 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -1.762 -1.384 -4.997 1.00 0.00 H new ATOM 0 HD21 LEU A 47 0.277 0.231 -3.388 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -1.436 0.656 -3.617 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -0.764 0.526 -1.975 1.00 0.00 H new ATOM 701 N ASN A 48 -4.656 -2.248 -0.108 1.00 0.00 N ATOM 702 CA ASN A 48 -6.043 -2.318 0.322 1.00 0.00 C ATOM 703 C ASN A 48 -6.215 -1.584 1.644 1.00 0.00 C ATOM 704 O ASN A 48 -7.249 -0.968 1.881 1.00 0.00 O ATOM 705 CB ASN A 48 -6.463 -3.780 0.486 1.00 0.00 C ATOM 706 CG ASN A 48 -5.892 -4.633 -0.626 1.00 0.00 C ATOM 707 OD1 ASN A 48 -6.525 -4.861 -1.653 1.00 0.00 O ATOM 708 ND2 ASN A 48 -4.669 -5.104 -0.412 1.00 0.00 N ATOM 0 H ASN A 48 -4.169 -3.144 -0.097 1.00 0.00 H new ATOM 0 HA ASN A 48 -6.672 -1.846 -0.433 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -6.120 -4.155 1.450 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -7.551 -3.853 0.484 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -4.215 -5.683 -1.118 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -4.184 -4.886 0.458 1.00 0.00 H new ATOM 715 N ASP A 49 -5.194 -1.652 2.498 1.00 0.00 N ATOM 716 CA ASP A 49 -5.214 -0.968 3.785 1.00 0.00 C ATOM 717 C ASP A 49 -5.245 0.545 3.576 1.00 0.00 C ATOM 718 O ASP A 49 -5.830 1.281 4.370 1.00 0.00 O ATOM 719 CB ASP A 49 -3.962 -1.376 4.557 1.00 0.00 C ATOM 720 CG ASP A 49 -4.013 -0.972 6.027 1.00 0.00 C ATOM 721 OD1 ASP A 49 -5.127 -0.962 6.598 1.00 0.00 O ATOM 722 OD2 ASP A 49 -2.928 -0.672 6.572 1.00 0.00 O ATOM 0 H ASP A 49 -4.339 -2.178 2.317 1.00 0.00 H new ATOM 0 HA ASP A 49 -6.105 -1.246 4.348 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -3.834 -2.456 4.487 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -3.089 -0.920 4.090 1.00 0.00 H new ATOM 727 N TYR A 50 -4.610 1.004 2.497 1.00 0.00 N ATOM 728 CA TYR A 50 -4.618 2.409 2.121 1.00 0.00 C ATOM 729 C TYR A 50 -5.931 2.754 1.421 1.00 0.00 C ATOM 730 O TYR A 50 -6.420 3.874 1.527 1.00 0.00 O ATOM 731 CB TYR A 50 -3.418 2.663 1.214 1.00 0.00 C ATOM 732 CG TYR A 50 -3.244 4.113 0.824 1.00 0.00 C ATOM 733 CD1 TYR A 50 -2.590 5.002 1.690 1.00 0.00 C ATOM 734 CD2 TYR A 50 -3.749 4.560 -0.405 1.00 0.00 C ATOM 735 CE1 TYR A 50 -2.443 6.349 1.325 1.00 0.00 C ATOM 736 CE2 TYR A 50 -3.605 5.905 -0.774 1.00 0.00 C ATOM 737 CZ TYR A 50 -2.957 6.808 0.093 1.00 0.00 C ATOM 738 OH TYR A 50 -2.830 8.117 -0.260 1.00 0.00 O ATOM 0 H TYR A 50 -4.077 0.409 1.863 1.00 0.00 H new ATOM 0 HA TYR A 50 -4.543 3.046 3.003 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -2.514 2.321 1.719 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -3.524 2.064 0.310 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -2.201 4.651 2.634 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -4.249 3.869 -1.067 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -1.936 7.035 1.987 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -3.991 6.249 -1.722 1.00 0.00 H new ATOM 0 HH TYR A 50 -3.239 8.260 -1.139 1.00 0.00 H new ATOM 748 N TYR A 51 -6.505 1.783 0.710 1.00 0.00 N ATOM 749 CA TYR A 51 -7.787 1.944 0.038 1.00 0.00 C ATOM 750 C TYR A 51 -8.952 1.794 1.017 1.00 0.00 C ATOM 751 O TYR A 51 -10.112 1.926 0.624 1.00 0.00 O ATOM 752 CB TYR A 51 -7.900 0.943 -1.114 1.00 0.00 C ATOM 753 CG TYR A 51 -6.814 1.080 -2.157 1.00 0.00 C ATOM 754 CD1 TYR A 51 -6.306 2.349 -2.470 1.00 0.00 C ATOM 755 CD2 TYR A 51 -6.309 -0.058 -2.810 1.00 0.00 C ATOM 756 CE1 TYR A 51 -5.299 2.491 -3.431 1.00 0.00 C ATOM 757 CE2 TYR A 51 -5.304 0.081 -3.777 1.00 0.00 C ATOM 758 CZ TYR A 51 -4.796 1.355 -4.095 1.00 0.00 C ATOM 759 OH TYR A 51 -3.826 1.488 -5.043 1.00 0.00 O ATOM 0 H TYR A 51 -6.089 0.860 0.586 1.00 0.00 H new ATOM 0 HA TYR A 51 -7.839 2.953 -0.370 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -7.873 -0.068 -0.707 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -8.870 1.067 -1.596 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -6.694 3.222 -1.966 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -6.695 -1.037 -2.567 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -4.908 3.470 -3.663 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -4.918 -0.793 -4.280 1.00 0.00 H new ATOM 0 HH TYR A 51 -3.594 0.605 -5.399 1.00 0.00 H new ATOM 769 N ASP A 52 -8.656 1.518 2.290 1.00 0.00 N ATOM 770 CA ASP A 52 -9.649 1.427 3.340 1.00 0.00 C ATOM 771 C ASP A 52 -9.626 2.665 4.228 1.00 0.00 C ATOM 772 O ASP A 52 -10.654 3.039 4.786 1.00 0.00 O ATOM 773 CB ASP A 52 -9.322 0.215 4.208 1.00 0.00 C ATOM 774 CG ASP A 52 -9.642 -1.124 3.545 1.00 0.00 C ATOM 775 OD1 ASP A 52 -10.468 -1.134 2.603 1.00 0.00 O ATOM 776 OD2 ASP A 52 -9.055 -2.138 3.988 1.00 0.00 O ATOM 0 H ASP A 52 -7.704 1.351 2.615 1.00 0.00 H new ATOM 0 HA ASP A 52 -10.634 1.340 2.881 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -8.263 0.239 4.464 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -9.878 0.289 5.143 1.00 0.00 H new ATOM 781 N LYS A 53 -8.452 3.294 4.358 1.00 0.00 N ATOM 782 CA LYS A 53 -8.247 4.353 5.333 1.00 0.00 C ATOM 783 C LYS A 53 -7.835 5.691 4.722 1.00 0.00 C ATOM 784 O LYS A 53 -7.839 6.700 5.423 1.00 0.00 O ATOM 785 CB LYS A 53 -7.190 3.860 6.315 1.00 0.00 C ATOM 786 CG LYS A 53 -7.668 2.595 7.025 1.00 0.00 C ATOM 787 CD LYS A 53 -6.575 2.146 7.990 1.00 0.00 C ATOM 788 CE LYS A 53 -6.975 0.866 8.722 1.00 0.00 C ATOM 789 NZ LYS A 53 -8.173 1.071 9.558 1.00 0.00 N ATOM 0 H LYS A 53 -7.630 3.081 3.793 1.00 0.00 H new ATOM 0 HA LYS A 53 -9.198 4.556 5.826 1.00 0.00 H new ATOM 0 HB2 LYS A 53 -6.259 3.657 5.785 1.00 0.00 H new ATOM 0 HB3 LYS A 53 -6.976 4.637 7.049 1.00 0.00 H new ATOM 0 HG2 LYS A 53 -8.595 2.790 7.565 1.00 0.00 H new ATOM 0 HG3 LYS A 53 -7.880 1.810 6.300 1.00 0.00 H new ATOM 0 HD2 LYS A 53 -5.648 1.980 7.441 1.00 0.00 H new ATOM 0 HD3 LYS A 53 -6.379 2.936 8.715 1.00 0.00 H new ATOM 0 HE2 LYS A 53 -7.168 0.076 7.996 1.00 0.00 H new ATOM 0 HE3 LYS A 53 -6.148 0.530 9.347 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 -8.308 0.248 10.179 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 -8.050 1.926 10.138 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 -9.007 1.184 8.947 1.00 0.00 H new ATOM 803 N GLU A 54 -7.480 5.722 3.434 1.00 0.00 N ATOM 804 CA GLU A 54 -7.024 6.945 2.776 1.00 0.00 C ATOM 805 C GLU A 54 -7.635 7.096 1.383 1.00 0.00 C ATOM 806 O GLU A 54 -7.190 7.937 0.602 1.00 0.00 O ATOM 807 CB GLU A 54 -5.495 6.943 2.668 1.00 0.00 C ATOM 808 CG GLU A 54 -4.795 6.895 4.028 1.00 0.00 C ATOM 809 CD GLU A 54 -5.060 8.141 4.875 1.00 0.00 C ATOM 810 OE1 GLU A 54 -5.390 9.196 4.286 1.00 0.00 O ATOM 811 OE2 GLU A 54 -4.928 8.036 6.114 1.00 0.00 O ATOM 0 H GLU A 54 -7.501 4.905 2.824 1.00 0.00 H new ATOM 0 HA GLU A 54 -7.350 7.789 3.383 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -5.180 6.085 2.074 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -5.174 7.836 2.133 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -5.130 6.013 4.573 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -3.721 6.787 3.875 1.00 0.00 H new ATOM 818 N ILE A 55 -8.648 6.289 1.055 1.00 0.00 N ATOM 819 CA ILE A 55 -9.235 6.289 -0.274 1.00 0.00 C ATOM 820 C ILE A 55 -9.961 7.605 -0.556 1.00 0.00 C ATOM 821 O ILE A 55 -10.513 8.229 0.349 1.00 0.00 O ATOM 822 CB ILE A 55 -10.151 5.076 -0.434 1.00 0.00 C ATOM 823 CG1 ILE A 55 -10.661 4.986 -1.875 1.00 0.00 C ATOM 824 CG2 ILE A 55 -11.319 5.136 0.558 1.00 0.00 C ATOM 825 CD1 ILE A 55 -11.431 3.688 -2.130 1.00 0.00 C ATOM 0 H ILE A 55 -9.076 5.626 1.701 1.00 0.00 H new ATOM 0 HA ILE A 55 -8.440 6.210 -1.016 1.00 0.00 H new ATOM 0 HB ILE A 55 -9.576 4.177 -0.214 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -11.307 5.838 -2.085 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -9.818 5.049 -2.563 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -11.956 4.262 0.424 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -10.931 5.149 1.577 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -11.902 6.040 0.380 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -11.775 3.666 -3.164 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -10.777 2.835 -1.946 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -12.290 3.637 -1.461 1.00 0.00 H new ATOM 837 N GLY A 56 -9.962 8.023 -1.825 1.00 0.00 N ATOM 838 CA GLY A 56 -10.645 9.233 -2.263 1.00 0.00 C ATOM 839 C GLY A 56 -10.192 9.653 -3.660 1.00 0.00 C ATOM 840 O GLY A 56 -10.917 10.359 -4.358 1.00 0.00 O ATOM 0 H GLY A 56 -9.485 7.526 -2.577 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -11.722 9.065 -2.263 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -10.448 10.040 -1.557 1.00 0.00 H new ATOM 844 N THR A 57 -8.998 9.216 -4.069 1.00 0.00 N ATOM 845 CA THR A 57 -8.465 9.481 -5.397 1.00 0.00 C ATOM 846 C THR A 57 -7.382 8.461 -5.740 1.00 0.00 C ATOM 847 O THR A 57 -6.882 7.759 -4.859 1.00 0.00 O ATOM 848 CB THR A 57 -7.908 10.907 -5.464 1.00 0.00 C ATOM 849 OG1 THR A 57 -7.539 11.191 -6.794 1.00 0.00 O ATOM 850 CG2 THR A 57 -6.693 11.090 -4.552 1.00 0.00 C ATOM 0 H THR A 57 -8.374 8.665 -3.480 1.00 0.00 H new ATOM 0 HA THR A 57 -9.268 9.390 -6.129 1.00 0.00 H new ATOM 0 HB THR A 57 -8.685 11.591 -5.123 1.00 0.00 H new ATOM 0 HG1 THR A 57 -6.600 11.471 -6.820 1.00 0.00 H new ATOM 0 HG21 THR A 57 -6.330 12.115 -4.630 1.00 0.00 H new ATOM 0 HG22 THR A 57 -6.978 10.884 -3.520 1.00 0.00 H new ATOM 0 HG23 THR A 57 -5.904 10.402 -4.855 1.00 0.00 H new ATOM 858 N PHE A 58 -7.020 8.382 -7.022 1.00 0.00 N ATOM 859 CA PHE A 58 -6.006 7.463 -7.518 1.00 0.00 C ATOM 860 C PHE A 58 -5.004 8.183 -8.417 1.00 0.00 C ATOM 861 O PHE A 58 -4.107 7.560 -8.986 1.00 0.00 O ATOM 862 CB PHE A 58 -6.707 6.336 -8.262 1.00 0.00 C ATOM 863 CG PHE A 58 -7.611 5.552 -7.350 1.00 0.00 C ATOM 864 CD1 PHE A 58 -7.081 4.522 -6.564 1.00 0.00 C ATOM 865 CD2 PHE A 58 -8.974 5.870 -7.270 1.00 0.00 C ATOM 866 CE1 PHE A 58 -7.913 3.811 -5.692 1.00 0.00 C ATOM 867 CE2 PHE A 58 -9.807 5.151 -6.403 1.00 0.00 C ATOM 868 CZ PHE A 58 -9.277 4.123 -5.611 1.00 0.00 C ATOM 0 H PHE A 58 -7.431 8.965 -7.751 1.00 0.00 H new ATOM 0 HA PHE A 58 -5.438 7.053 -6.683 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -7.289 6.749 -9.086 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -5.964 5.670 -8.700 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -6.031 4.276 -6.631 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -9.381 6.667 -7.875 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -7.503 3.021 -5.080 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -10.859 5.389 -6.345 1.00 0.00 H new ATOM 0 HZ PHE A 58 -9.919 3.572 -4.939 1.00 0.00 H new ATOM 878 N THR A 59 -5.161 9.502 -8.542 1.00 0.00 N ATOM 879 CA THR A 59 -4.314 10.337 -9.382 1.00 0.00 C ATOM 880 C THR A 59 -4.157 11.729 -8.781 1.00 0.00 C ATOM 881 O THR A 59 -4.890 12.108 -7.867 1.00 0.00 O ATOM 882 CB THR A 59 -4.895 10.396 -10.801 1.00 0.00 C ATOM 883 OG1 THR A 59 -4.017 11.084 -11.661 1.00 0.00 O ATOM 884 CG2 THR A 59 -6.259 11.088 -10.827 1.00 0.00 C ATOM 0 H THR A 59 -5.890 10.023 -8.055 1.00 0.00 H new ATOM 0 HA THR A 59 -3.318 9.898 -9.436 1.00 0.00 H new ATOM 0 HB THR A 59 -5.021 9.368 -11.140 1.00 0.00 H new ATOM 0 HG1 THR A 59 -4.399 11.113 -12.563 1.00 0.00 H new ATOM 0 HG21 THR A 59 -6.637 11.110 -11.849 1.00 0.00 H new ATOM 0 HG22 THR A 59 -6.957 10.540 -10.194 1.00 0.00 H new ATOM 0 HG23 THR A 59 -6.157 12.108 -10.456 1.00 0.00 H new