USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 232 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 7 THR OG1 : rot -36:sc= 0.176 USER MOD Single : A 11 CYS SG : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 GLN : amide:sc= -1.39! C(o=-1.4!,f=-3.3!) USER MOD Single : A 21 SER OG : rot 71:sc= 0.179 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 CYS SG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 MET CE :methyl 176:sc= -0.089 (180deg=-0.261) USER MOD Single : A 35 ASN : amide:sc= -0.19 K(o=-0.19,f=-4.1!) USER MOD ----------------------------------------------------------------- ATOM 89 N THR A 7 6.596 3.818 0.900 1.00 0.00 N ATOM 90 CA THR A 7 6.899 2.358 0.880 1.00 0.00 C ATOM 91 C THR A 7 5.616 1.550 0.677 1.00 0.00 C ATOM 92 O THR A 7 4.575 1.871 1.215 1.00 0.00 O ATOM 93 CB THR A 7 7.503 2.061 2.254 1.00 0.00 C ATOM 94 OG1 THR A 7 6.618 2.516 3.268 1.00 0.00 O ATOM 95 CG2 THR A 7 8.849 2.775 2.389 1.00 0.00 C ATOM 0 HA THR A 7 7.574 2.090 0.067 1.00 0.00 H new ATOM 0 HB THR A 7 7.654 0.987 2.359 1.00 0.00 H new ATOM 0 HG1 THR A 7 6.185 3.346 2.976 1.00 0.00 H new ATOM 0 HG21 THR A 7 9.277 2.562 3.368 1.00 0.00 H new ATOM 0 HG22 THR A 7 9.527 2.423 1.612 1.00 0.00 H new ATOM 0 HG23 THR A 7 8.703 3.850 2.283 1.00 0.00 H new ATOM 103 N GLY A 8 5.683 0.496 -0.093 1.00 0.00 N ATOM 104 CA GLY A 8 4.469 -0.335 -0.325 1.00 0.00 C ATOM 105 C GLY A 8 3.981 -0.900 1.010 1.00 0.00 C ATOM 106 O GLY A 8 2.853 -1.331 1.138 1.00 0.00 O ATOM 0 H GLY A 8 6.526 0.176 -0.570 1.00 0.00 H new ATOM 0 HA2 GLY A 8 3.686 0.266 -0.787 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.697 -1.147 -1.015 1.00 0.00 H new ATOM 110 N ALA A 9 4.825 -0.903 2.005 1.00 0.00 N ATOM 111 CA ALA A 9 4.409 -1.441 3.332 1.00 0.00 C ATOM 112 C ALA A 9 3.412 -0.488 4.000 1.00 0.00 C ATOM 113 O ALA A 9 2.581 -0.897 4.786 1.00 0.00 O ATOM 114 CB ALA A 9 5.698 -1.528 4.148 1.00 0.00 C ATOM 0 H ALA A 9 5.783 -0.557 1.957 1.00 0.00 H new ATOM 0 HA ALA A 9 3.915 -2.409 3.248 1.00 0.00 H new ATOM 0 HB1 ALA A 9 5.474 -1.917 5.141 1.00 0.00 H new ATOM 0 HB2 ALA A 9 6.401 -2.194 3.648 1.00 0.00 H new ATOM 0 HB3 ALA A 9 6.139 -0.535 4.238 1.00 0.00 H new ATOM 120 N GLU A 10 3.488 0.778 3.690 1.00 0.00 N ATOM 121 CA GLU A 10 2.541 1.751 4.306 1.00 0.00 C ATOM 122 C GLU A 10 1.194 1.700 3.579 1.00 0.00 C ATOM 123 O GLU A 10 0.145 1.717 4.192 1.00 0.00 O ATOM 124 CB GLU A 10 3.198 3.119 4.123 1.00 0.00 C ATOM 125 CG GLU A 10 4.365 3.262 5.103 1.00 0.00 C ATOM 126 CD GLU A 10 3.826 3.615 6.491 1.00 0.00 C ATOM 127 OE1 GLU A 10 2.630 3.486 6.692 1.00 0.00 O ATOM 128 OE2 GLU A 10 4.619 4.007 7.330 1.00 0.00 O ATOM 0 H GLU A 10 4.163 1.180 3.039 1.00 0.00 H new ATOM 0 HA GLU A 10 2.348 1.533 5.356 1.00 0.00 H new ATOM 0 HB2 GLU A 10 3.554 3.229 3.099 1.00 0.00 H new ATOM 0 HB3 GLU A 10 2.468 3.910 4.293 1.00 0.00 H new ATOM 0 HG2 GLU A 10 4.933 2.332 5.147 1.00 0.00 H new ATOM 0 HG3 GLU A 10 5.050 4.037 4.759 1.00 0.00 H new ATOM 135 N CYS A 11 1.217 1.633 2.275 1.00 0.00 N ATOM 136 CA CYS A 11 -0.061 1.575 1.510 1.00 0.00 C ATOM 137 C CYS A 11 -0.788 0.261 1.806 1.00 0.00 C ATOM 138 O CYS A 11 -1.969 0.127 1.561 1.00 0.00 O ATOM 139 CB CYS A 11 0.350 1.645 0.040 1.00 0.00 C ATOM 140 SG CYS A 11 0.110 3.330 -0.575 1.00 0.00 S ATOM 0 H CYS A 11 2.064 1.616 1.707 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.742 2.383 1.777 1.00 0.00 H new ATOM 0 HB2 CYS A 11 1.394 1.351 -0.071 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -0.243 0.944 -0.548 1.00 0.00 H new ATOM 0 HG CYS A 11 0.462 3.390 -1.825 1.00 0.00 H new ATOM 145 N TYR A 12 -0.088 -0.707 2.338 1.00 0.00 N ATOM 146 CA TYR A 12 -0.736 -2.010 2.661 1.00 0.00 C ATOM 147 C TYR A 12 -2.114 -1.759 3.289 1.00 0.00 C ATOM 148 O TYR A 12 -3.112 -2.304 2.861 1.00 0.00 O ATOM 149 CB TYR A 12 0.234 -2.688 3.648 1.00 0.00 C ATOM 150 CG TYR A 12 -0.514 -3.325 4.803 1.00 0.00 C ATOM 151 CD1 TYR A 12 -1.458 -4.331 4.563 1.00 0.00 C ATOM 152 CD2 TYR A 12 -0.257 -2.906 6.114 1.00 0.00 C ATOM 153 CE1 TYR A 12 -2.145 -4.917 5.632 1.00 0.00 C ATOM 154 CE2 TYR A 12 -0.944 -3.493 7.185 1.00 0.00 C ATOM 155 CZ TYR A 12 -1.888 -4.498 6.943 1.00 0.00 C ATOM 156 OH TYR A 12 -2.563 -5.077 7.998 1.00 0.00 O ATOM 0 H TYR A 12 0.905 -0.650 2.562 1.00 0.00 H new ATOM 0 HA TYR A 12 -0.911 -2.637 1.787 1.00 0.00 H new ATOM 0 HB2 TYR A 12 0.816 -3.447 3.126 1.00 0.00 H new ATOM 0 HB3 TYR A 12 0.941 -1.952 4.031 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -1.656 -4.655 3.552 1.00 0.00 H new ATOM 0 HD2 TYR A 12 0.471 -2.130 6.300 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -2.873 -5.692 5.446 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -0.745 -3.170 8.196 1.00 0.00 H new ATOM 0 HH TYR A 12 -2.265 -4.672 8.839 1.00 0.00 H new ATOM 166 N SER A 13 -2.172 -0.937 4.300 1.00 0.00 N ATOM 167 CA SER A 13 -3.478 -0.651 4.957 1.00 0.00 C ATOM 168 C SER A 13 -4.486 -0.109 3.938 1.00 0.00 C ATOM 169 O SER A 13 -5.680 -0.148 4.157 1.00 0.00 O ATOM 170 CB SER A 13 -3.164 0.405 6.018 1.00 0.00 C ATOM 171 OG SER A 13 -3.985 0.183 7.157 1.00 0.00 O ATOM 0 H SER A 13 -1.370 -0.450 4.700 1.00 0.00 H new ATOM 0 HA SER A 13 -3.924 -1.546 5.390 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.112 0.354 6.298 1.00 0.00 H new ATOM 0 HB3 SER A 13 -3.340 1.403 5.617 1.00 0.00 H new ATOM 0 HG SER A 13 -3.786 0.857 7.840 1.00 0.00 H new ATOM 177 N TRP A 14 -4.023 0.396 2.825 1.00 0.00 N ATOM 178 CA TRP A 14 -4.972 0.935 1.805 1.00 0.00 C ATOM 179 C TRP A 14 -5.575 -0.211 0.987 1.00 0.00 C ATOM 180 O TRP A 14 -6.764 -0.450 1.023 1.00 0.00 O ATOM 181 CB TRP A 14 -4.119 1.841 0.917 1.00 0.00 C ATOM 182 CG TRP A 14 -4.999 2.800 0.185 1.00 0.00 C ATOM 183 CD1 TRP A 14 -5.639 3.851 0.746 1.00 0.00 C ATOM 184 CD2 TRP A 14 -5.347 2.817 -1.230 1.00 0.00 C ATOM 185 NE1 TRP A 14 -6.357 4.512 -0.233 1.00 0.00 N ATOM 186 CE2 TRP A 14 -6.210 3.912 -1.468 1.00 0.00 C ATOM 187 CE3 TRP A 14 -5.001 1.996 -2.317 1.00 0.00 C ATOM 188 CZ2 TRP A 14 -6.712 4.184 -2.742 1.00 0.00 C ATOM 189 CZ3 TRP A 14 -5.504 2.266 -3.602 1.00 0.00 C ATOM 190 CH2 TRP A 14 -6.358 3.358 -3.813 1.00 0.00 C ATOM 0 H TRP A 14 -3.035 0.459 2.578 1.00 0.00 H new ATOM 0 HA TRP A 14 -5.806 1.473 2.256 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -3.397 2.386 1.524 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -3.550 1.240 0.208 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -5.596 4.129 1.789 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -6.926 5.342 -0.064 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -4.344 1.152 -2.164 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -7.369 5.027 -2.899 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -5.231 1.629 -4.431 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -6.742 3.561 -4.802 1.00 0.00 H new ATOM 201 N CYS A 15 -4.765 -0.929 0.254 1.00 0.00 N ATOM 202 CA CYS A 15 -5.311 -2.067 -0.561 1.00 0.00 C ATOM 203 C CYS A 15 -6.334 -2.860 0.262 1.00 0.00 C ATOM 204 O CYS A 15 -7.213 -3.500 -0.280 1.00 0.00 O ATOM 205 CB CYS A 15 -4.128 -2.980 -0.968 1.00 0.00 C ATOM 206 SG CYS A 15 -2.709 -2.803 0.155 1.00 0.00 S ATOM 0 H CYS A 15 -3.758 -0.783 0.181 1.00 0.00 H new ATOM 0 HA CYS A 15 -5.813 -1.686 -1.451 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.458 -4.019 -0.974 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.817 -2.739 -1.985 1.00 0.00 H new ATOM 211 N ILE A 16 -6.228 -2.821 1.563 1.00 0.00 N ATOM 212 CA ILE A 16 -7.197 -3.574 2.412 1.00 0.00 C ATOM 213 C ILE A 16 -8.525 -2.811 2.518 1.00 0.00 C ATOM 214 O ILE A 16 -9.565 -3.392 2.761 1.00 0.00 O ATOM 215 CB ILE A 16 -6.527 -3.674 3.781 1.00 0.00 C ATOM 216 CG1 ILE A 16 -5.158 -4.376 3.618 1.00 0.00 C ATOM 217 CG2 ILE A 16 -7.444 -4.448 4.739 1.00 0.00 C ATOM 218 CD1 ILE A 16 -5.134 -5.738 4.325 1.00 0.00 C ATOM 0 H ILE A 16 -5.514 -2.302 2.074 1.00 0.00 H new ATOM 0 HA ILE A 16 -7.431 -4.554 1.997 1.00 0.00 H new ATOM 0 HB ILE A 16 -6.359 -2.682 4.201 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -4.942 -4.512 2.558 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -4.372 -3.740 4.025 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -6.969 -4.521 5.717 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -8.395 -3.924 4.836 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -7.620 -5.449 4.345 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -4.157 -6.201 4.189 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -5.325 -5.599 5.389 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -5.904 -6.382 3.900 1.00 0.00 H new ATOM 230 N LYS A 17 -8.503 -1.516 2.344 1.00 0.00 N ATOM 231 CA LYS A 17 -9.770 -0.730 2.442 1.00 0.00 C ATOM 232 C LYS A 17 -10.652 -0.996 1.218 1.00 0.00 C ATOM 233 O LYS A 17 -11.857 -0.844 1.263 1.00 0.00 O ATOM 234 CB LYS A 17 -9.333 0.743 2.516 1.00 0.00 C ATOM 235 CG LYS A 17 -9.147 1.336 1.110 1.00 0.00 C ATOM 236 CD LYS A 17 -9.112 2.861 1.208 1.00 0.00 C ATOM 237 CE LYS A 17 -10.437 3.360 1.789 1.00 0.00 C ATOM 238 NZ LYS A 17 -11.028 4.218 0.724 1.00 0.00 N ATOM 0 H LYS A 17 -7.667 -0.969 2.139 1.00 0.00 H new ATOM 0 HA LYS A 17 -10.364 -1.005 3.314 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -10.080 1.320 3.062 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -8.400 0.821 3.074 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -8.222 0.967 0.666 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -9.962 1.020 0.458 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -8.282 3.178 1.840 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -8.946 3.297 0.223 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -11.097 2.529 2.037 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -10.277 3.925 2.707 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -11.940 4.597 1.050 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -10.381 5.005 0.513 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -11.176 3.652 -0.136 1.00 0.00 H new ATOM 252 N GLN A 18 -10.058 -1.392 0.127 1.00 0.00 N ATOM 253 CA GLN A 18 -10.857 -1.671 -1.099 1.00 0.00 C ATOM 254 C GLN A 18 -11.901 -2.752 -0.800 1.00 0.00 C ATOM 255 O GLN A 18 -12.852 -2.933 -1.536 1.00 0.00 O ATOM 256 CB GLN A 18 -9.836 -2.153 -2.129 1.00 0.00 C ATOM 257 CG GLN A 18 -8.879 -1.009 -2.469 1.00 0.00 C ATOM 258 CD GLN A 18 -9.681 0.232 -2.865 1.00 0.00 C ATOM 259 OE1 GLN A 18 -10.817 0.128 -3.281 1.00 0.00 O ATOM 260 NE2 GLN A 18 -9.131 1.411 -2.751 1.00 0.00 N ATOM 0 H GLN A 18 -9.053 -1.535 0.031 1.00 0.00 H new ATOM 0 HA GLN A 18 -11.404 -0.799 -1.459 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -9.279 -3.003 -1.735 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -10.345 -2.496 -3.030 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -8.244 -0.786 -1.611 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -8.220 -1.304 -3.285 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -8.177 1.497 -2.401 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -9.656 2.246 -3.012 1.00 0.00 H new ATOM 269 N ASP A 19 -11.728 -3.456 0.294 1.00 0.00 N ATOM 270 CA ASP A 19 -12.699 -4.525 0.700 1.00 0.00 C ATOM 271 C ASP A 19 -12.495 -5.823 -0.097 1.00 0.00 C ATOM 272 O ASP A 19 -13.364 -6.246 -0.833 1.00 0.00 O ATOM 273 CB ASP A 19 -14.089 -3.941 0.431 1.00 0.00 C ATOM 274 CG ASP A 19 -14.999 -4.215 1.630 1.00 0.00 C ATOM 275 OD1 ASP A 19 -14.573 -3.960 2.744 1.00 0.00 O ATOM 276 OD2 ASP A 19 -16.109 -4.675 1.414 1.00 0.00 O ATOM 0 H ASP A 19 -10.943 -3.333 0.933 1.00 0.00 H new ATOM 0 HA ASP A 19 -12.561 -4.795 1.747 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -14.016 -2.868 0.254 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -14.513 -4.384 -0.470 1.00 0.00 H new ATOM 281 N LEU A 20 -11.374 -6.482 0.069 1.00 0.00 N ATOM 282 CA LEU A 20 -11.155 -7.776 -0.655 1.00 0.00 C ATOM 283 C LEU A 20 -10.592 -8.821 0.311 1.00 0.00 C ATOM 284 O LEU A 20 -11.159 -9.880 0.490 1.00 0.00 O ATOM 285 CB LEU A 20 -10.155 -7.521 -1.800 1.00 0.00 C ATOM 286 CG LEU A 20 -9.371 -6.227 -1.585 1.00 0.00 C ATOM 287 CD1 LEU A 20 -8.175 -6.177 -2.538 1.00 0.00 C ATOM 288 CD2 LEU A 20 -10.284 -5.048 -1.876 1.00 0.00 C ATOM 0 H LEU A 20 -10.606 -6.184 0.670 1.00 0.00 H new ATOM 0 HA LEU A 20 -12.097 -8.150 -1.057 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -9.462 -8.359 -1.872 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -10.691 -7.469 -2.747 1.00 0.00 H new ATOM 0 HG LEU A 20 -9.013 -6.186 -0.556 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -7.621 -5.252 -2.379 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -7.522 -7.028 -2.347 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -8.529 -6.215 -3.568 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -9.736 -4.118 -1.726 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -10.631 -5.103 -2.908 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -11.141 -5.077 -1.203 1.00 0.00 H new ATOM 300 N SER A 21 -9.481 -8.536 0.936 1.00 0.00 N ATOM 301 CA SER A 21 -8.892 -9.521 1.889 1.00 0.00 C ATOM 302 C SER A 21 -7.504 -9.061 2.345 1.00 0.00 C ATOM 303 O SER A 21 -6.891 -8.205 1.738 1.00 0.00 O ATOM 304 CB SER A 21 -8.794 -10.826 1.100 1.00 0.00 C ATOM 305 OG SER A 21 -9.588 -11.818 1.735 1.00 0.00 O ATOM 0 H SER A 21 -8.957 -7.667 0.829 1.00 0.00 H new ATOM 0 HA SER A 21 -9.496 -9.633 2.789 1.00 0.00 H new ATOM 0 HB2 SER A 21 -9.134 -10.672 0.076 1.00 0.00 H new ATOM 0 HB3 SER A 21 -7.756 -11.154 1.045 1.00 0.00 H new ATOM 0 HG SER A 21 -10.537 -11.603 1.617 1.00 0.00 H new ATOM 311 N LYS A 22 -7.003 -9.626 3.410 1.00 0.00 N ATOM 312 CA LYS A 22 -5.655 -9.223 3.901 1.00 0.00 C ATOM 313 C LYS A 22 -4.593 -9.577 2.857 1.00 0.00 C ATOM 314 O LYS A 22 -3.725 -8.785 2.547 1.00 0.00 O ATOM 315 CB LYS A 22 -5.443 -10.025 5.187 1.00 0.00 C ATOM 316 CG LYS A 22 -4.082 -9.671 5.792 1.00 0.00 C ATOM 317 CD LYS A 22 -4.258 -9.309 7.269 1.00 0.00 C ATOM 318 CE LYS A 22 -4.176 -10.577 8.122 1.00 0.00 C ATOM 319 NZ LYS A 22 -2.769 -10.622 8.607 1.00 0.00 N ATOM 0 H LYS A 22 -7.468 -10.348 3.960 1.00 0.00 H new ATOM 0 HA LYS A 22 -5.579 -8.150 4.080 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -6.238 -9.806 5.900 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.491 -11.093 4.974 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -3.398 -10.513 5.692 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -3.639 -8.834 5.252 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.487 -8.602 7.575 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -5.219 -8.818 7.421 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -4.880 -10.540 8.954 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -4.421 -11.463 7.537 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -2.633 -11.465 9.201 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -2.123 -10.664 7.793 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -2.567 -9.769 9.166 1.00 0.00 H new ATOM 333 N ASP A 23 -4.663 -10.758 2.308 1.00 0.00 N ATOM 334 CA ASP A 23 -3.664 -11.162 1.278 1.00 0.00 C ATOM 335 C ASP A 23 -3.926 -10.403 -0.025 1.00 0.00 C ATOM 336 O ASP A 23 -3.011 -10.019 -0.727 1.00 0.00 O ATOM 337 CB ASP A 23 -3.884 -12.662 1.077 1.00 0.00 C ATOM 338 CG ASP A 23 -5.208 -12.890 0.347 1.00 0.00 C ATOM 339 OD1 ASP A 23 -6.238 -12.843 0.998 1.00 0.00 O ATOM 340 OD2 ASP A 23 -5.171 -13.108 -0.853 1.00 0.00 O ATOM 0 H ASP A 23 -5.369 -11.461 2.528 1.00 0.00 H new ATOM 0 HA ASP A 23 -2.641 -10.940 1.581 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -3.061 -13.087 0.502 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -3.896 -13.171 2.041 1.00 0.00 H new ATOM 345 N TRP A 24 -5.169 -10.180 -0.353 1.00 0.00 N ATOM 346 CA TRP A 24 -5.486 -9.441 -1.607 1.00 0.00 C ATOM 347 C TRP A 24 -4.625 -8.177 -1.691 1.00 0.00 C ATOM 348 O TRP A 24 -4.142 -7.809 -2.743 1.00 0.00 O ATOM 349 CB TRP A 24 -6.969 -9.083 -1.491 1.00 0.00 C ATOM 350 CG TRP A 24 -7.678 -9.476 -2.748 1.00 0.00 C ATOM 351 CD1 TRP A 24 -8.728 -10.324 -2.814 1.00 0.00 C ATOM 352 CD2 TRP A 24 -7.421 -9.039 -4.112 1.00 0.00 C ATOM 353 NE1 TRP A 24 -9.119 -10.452 -4.136 1.00 0.00 N ATOM 354 CE2 TRP A 24 -8.342 -9.677 -4.974 1.00 0.00 C ATOM 355 CE3 TRP A 24 -6.480 -8.163 -4.677 1.00 0.00 C ATOM 356 CZ2 TRP A 24 -8.329 -9.454 -6.352 1.00 0.00 C ATOM 357 CZ3 TRP A 24 -6.464 -7.933 -6.063 1.00 0.00 C ATOM 358 CH2 TRP A 24 -7.386 -8.580 -6.898 1.00 0.00 C ATOM 0 H TRP A 24 -5.978 -10.477 0.193 1.00 0.00 H new ATOM 0 HA TRP A 24 -5.284 -10.026 -2.504 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -7.412 -9.595 -0.636 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -7.083 -8.013 -1.316 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -9.187 -10.821 -1.972 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -9.886 -11.045 -4.452 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -5.764 -7.663 -4.042 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -9.042 -9.953 -6.991 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -5.738 -7.255 -6.487 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -7.367 -8.403 -7.963 1.00 0.00 H new ATOM 369 N CYS A 25 -4.425 -7.516 -0.584 1.00 0.00 N ATOM 370 CA CYS A 25 -3.592 -6.280 -0.588 1.00 0.00 C ATOM 371 C CYS A 25 -2.105 -6.658 -0.605 1.00 0.00 C ATOM 372 O CYS A 25 -1.327 -6.118 -1.369 1.00 0.00 O ATOM 373 CB CYS A 25 -3.975 -5.552 0.711 1.00 0.00 C ATOM 374 SG CYS A 25 -2.619 -4.488 1.272 1.00 0.00 S ATOM 0 H CYS A 25 -4.804 -7.779 0.326 1.00 0.00 H new ATOM 0 HA CYS A 25 -3.760 -5.651 -1.462 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -4.871 -4.953 0.547 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -4.216 -6.281 1.485 1.00 0.00 H new ATOM 379 N CYS A 26 -1.703 -7.577 0.231 1.00 0.00 N ATOM 380 CA CYS A 26 -0.267 -7.981 0.257 1.00 0.00 C ATOM 381 C CYS A 26 0.249 -8.156 -1.173 1.00 0.00 C ATOM 382 O CYS A 26 1.379 -7.832 -1.481 1.00 0.00 O ATOM 383 CB CYS A 26 -0.242 -9.314 1.007 1.00 0.00 C ATOM 384 SG CYS A 26 1.246 -9.400 2.035 1.00 0.00 S ATOM 0 H CYS A 26 -2.304 -8.064 0.895 1.00 0.00 H new ATOM 0 HA CYS A 26 0.367 -7.236 0.738 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -1.132 -9.411 1.628 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -0.256 -10.142 0.299 1.00 0.00 H new ATOM 0 HG CYS A 26 1.267 -10.532 2.674 1.00 0.00 H new ATOM 389 N ASP A 27 -0.575 -8.661 -2.050 1.00 0.00 N ATOM 390 CA ASP A 27 -0.140 -8.851 -3.463 1.00 0.00 C ATOM 391 C ASP A 27 -0.354 -7.556 -4.250 1.00 0.00 C ATOM 392 O ASP A 27 0.319 -7.289 -5.225 1.00 0.00 O ATOM 393 CB ASP A 27 -1.037 -9.962 -4.007 1.00 0.00 C ATOM 394 CG ASP A 27 -0.819 -10.105 -5.515 1.00 0.00 C ATOM 395 OD1 ASP A 27 0.104 -9.487 -6.020 1.00 0.00 O ATOM 396 OD2 ASP A 27 -1.579 -10.828 -6.137 1.00 0.00 O ATOM 0 H ASP A 27 -1.532 -8.951 -1.849 1.00 0.00 H new ATOM 0 HA ASP A 27 0.917 -9.107 -3.544 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -0.812 -10.903 -3.506 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -2.083 -9.733 -3.800 1.00 0.00 H new ATOM 401 N PHE A 28 -1.290 -6.750 -3.828 1.00 0.00 N ATOM 402 CA PHE A 28 -1.554 -5.472 -4.545 1.00 0.00 C ATOM 403 C PHE A 28 -0.336 -4.549 -4.442 1.00 0.00 C ATOM 404 O PHE A 28 0.087 -3.954 -5.413 1.00 0.00 O ATOM 405 CB PHE A 28 -2.756 -4.855 -3.828 1.00 0.00 C ATOM 406 CG PHE A 28 -2.875 -3.396 -4.201 1.00 0.00 C ATOM 407 CD1 PHE A 28 -2.086 -2.440 -3.547 1.00 0.00 C ATOM 408 CD2 PHE A 28 -3.769 -2.999 -5.200 1.00 0.00 C ATOM 409 CE1 PHE A 28 -2.193 -1.088 -3.893 1.00 0.00 C ATOM 410 CE2 PHE A 28 -3.877 -1.646 -5.547 1.00 0.00 C ATOM 411 CZ PHE A 28 -3.089 -0.691 -4.893 1.00 0.00 C ATOM 0 H PHE A 28 -1.883 -6.922 -3.017 1.00 0.00 H new ATOM 0 HA PHE A 28 -1.749 -5.626 -5.606 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -3.668 -5.386 -4.102 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -2.640 -4.957 -2.749 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -1.395 -2.747 -2.776 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -4.377 -3.736 -5.704 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -1.585 -0.351 -3.389 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -4.568 -1.340 -6.319 1.00 0.00 H new ATOM 0 HZ PHE A 28 -3.172 0.352 -5.160 1.00 0.00 H new ATOM 421 N VAL A 29 0.232 -4.425 -3.272 1.00 0.00 N ATOM 422 CA VAL A 29 1.421 -3.538 -3.118 1.00 0.00 C ATOM 423 C VAL A 29 2.548 -4.019 -4.035 1.00 0.00 C ATOM 424 O VAL A 29 3.363 -3.245 -4.493 1.00 0.00 O ATOM 425 CB VAL A 29 1.832 -3.650 -1.646 1.00 0.00 C ATOM 426 CG1 VAL A 29 0.592 -3.558 -0.756 1.00 0.00 C ATOM 427 CG2 VAL A 29 2.531 -4.989 -1.407 1.00 0.00 C ATOM 0 H VAL A 29 -0.074 -4.897 -2.421 1.00 0.00 H new ATOM 0 HA VAL A 29 1.203 -2.505 -3.390 1.00 0.00 H new ATOM 0 HB VAL A 29 2.514 -2.836 -1.402 1.00 0.00 H new ATOM 0 HG11 VAL A 29 0.888 -3.638 0.290 1.00 0.00 H new ATOM 0 HG12 VAL A 29 0.096 -2.601 -0.921 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -0.093 -4.369 -1.002 1.00 0.00 H new ATOM 0 HG21 VAL A 29 2.822 -5.066 -0.359 1.00 0.00 H new ATOM 0 HG22 VAL A 29 1.851 -5.804 -1.655 1.00 0.00 H new ATOM 0 HG23 VAL A 29 3.419 -5.053 -2.036 1.00 0.00 H new ATOM 437 N LYS A 30 2.596 -5.294 -4.312 1.00 0.00 N ATOM 438 CA LYS A 30 3.667 -5.822 -5.205 1.00 0.00 C ATOM 439 C LYS A 30 3.275 -5.614 -6.670 1.00 0.00 C ATOM 440 O LYS A 30 4.118 -5.486 -7.536 1.00 0.00 O ATOM 441 CB LYS A 30 3.758 -7.312 -4.874 1.00 0.00 C ATOM 442 CG LYS A 30 4.668 -8.011 -5.886 1.00 0.00 C ATOM 443 CD LYS A 30 4.022 -9.326 -6.326 1.00 0.00 C ATOM 444 CE LYS A 30 4.552 -9.717 -7.707 1.00 0.00 C ATOM 445 NZ LYS A 30 5.711 -10.611 -7.433 1.00 0.00 N ATOM 0 H LYS A 30 1.941 -5.992 -3.959 1.00 0.00 H new ATOM 0 HA LYS A 30 4.621 -5.317 -5.057 1.00 0.00 H new ATOM 0 HB2 LYS A 30 4.149 -7.447 -3.865 1.00 0.00 H new ATOM 0 HB3 LYS A 30 2.765 -7.760 -4.894 1.00 0.00 H new ATOM 0 HG2 LYS A 30 4.832 -7.367 -6.750 1.00 0.00 H new ATOM 0 HG3 LYS A 30 5.644 -8.203 -5.442 1.00 0.00 H new ATOM 0 HD2 LYS A 30 4.243 -10.112 -5.604 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.938 -9.218 -6.358 1.00 0.00 H new ATOM 0 HE2 LYS A 30 3.788 -10.228 -8.293 1.00 0.00 H new ATOM 0 HE3 LYS A 30 4.856 -8.839 -8.277 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 6.130 -10.922 -8.333 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 6.424 -10.095 -6.879 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 5.390 -11.441 -6.895 1.00 0.00 H new ATOM 459 N ASP A 31 2.002 -5.575 -6.955 1.00 0.00 N ATOM 460 CA ASP A 31 1.561 -5.371 -8.365 1.00 0.00 C ATOM 461 C ASP A 31 1.863 -3.938 -8.801 1.00 0.00 C ATOM 462 O ASP A 31 1.912 -3.631 -9.976 1.00 0.00 O ATOM 463 CB ASP A 31 0.053 -5.620 -8.351 1.00 0.00 C ATOM 464 CG ASP A 31 -0.360 -6.320 -9.647 1.00 0.00 C ATOM 465 OD1 ASP A 31 0.443 -6.346 -10.565 1.00 0.00 O ATOM 466 OD2 ASP A 31 -1.472 -6.820 -9.699 1.00 0.00 O ATOM 0 H ASP A 31 1.249 -5.675 -6.274 1.00 0.00 H new ATOM 0 HA ASP A 31 2.074 -6.035 -9.061 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -0.217 -6.234 -7.492 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -0.481 -4.676 -8.249 1.00 0.00 H new ATOM 471 N ILE A 32 2.070 -3.057 -7.862 1.00 0.00 N ATOM 472 CA ILE A 32 2.370 -1.644 -8.222 1.00 0.00 C ATOM 473 C ILE A 32 3.885 -1.433 -8.299 1.00 0.00 C ATOM 474 O ILE A 32 4.367 -0.317 -8.289 1.00 0.00 O ATOM 475 CB ILE A 32 1.758 -0.809 -7.098 1.00 0.00 C ATOM 476 CG1 ILE A 32 2.384 -1.210 -5.760 1.00 0.00 C ATOM 477 CG2 ILE A 32 0.248 -1.052 -7.048 1.00 0.00 C ATOM 478 CD1 ILE A 32 2.486 0.021 -4.856 1.00 0.00 C ATOM 0 H ILE A 32 2.044 -3.255 -6.862 1.00 0.00 H new ATOM 0 HA ILE A 32 1.964 -1.366 -9.195 1.00 0.00 H new ATOM 0 HB ILE A 32 1.952 0.247 -7.285 1.00 0.00 H new ATOM 0 HG12 ILE A 32 1.779 -1.979 -5.279 1.00 0.00 H new ATOM 0 HG13 ILE A 32 3.373 -1.638 -5.923 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -0.190 -0.457 -6.247 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -0.199 -0.764 -8.000 1.00 0.00 H new ATOM 0 HG23 ILE A 32 0.055 -2.109 -6.862 1.00 0.00 H new ATOM 0 HD11 ILE A 32 2.932 -0.263 -3.903 1.00 0.00 H new ATOM 0 HD12 ILE A 32 3.109 0.775 -5.337 1.00 0.00 H new ATOM 0 HD13 ILE A 32 1.490 0.429 -4.683 1.00 0.00 H new ATOM 490 N ARG A 33 4.635 -2.503 -8.386 1.00 0.00 N ATOM 491 CA ARG A 33 6.124 -2.386 -8.477 1.00 0.00 C ATOM 492 C ARG A 33 6.726 -1.988 -7.126 1.00 0.00 C ATOM 493 O ARG A 33 7.840 -1.509 -7.053 1.00 0.00 O ATOM 494 CB ARG A 33 6.381 -1.293 -9.518 1.00 0.00 C ATOM 495 CG ARG A 33 7.405 -1.788 -10.539 1.00 0.00 C ATOM 496 CD ARG A 33 6.678 -2.230 -11.810 1.00 0.00 C ATOM 497 NE ARG A 33 7.130 -3.629 -12.044 1.00 0.00 N ATOM 498 CZ ARG A 33 8.350 -3.865 -12.448 1.00 0.00 C ATOM 499 NH1 ARG A 33 9.180 -2.875 -12.638 1.00 0.00 N ATOM 500 NH2 ARG A 33 8.740 -5.091 -12.660 1.00 0.00 N ATOM 0 H ARG A 33 4.278 -3.458 -8.398 1.00 0.00 H new ATOM 0 HA ARG A 33 6.584 -3.334 -8.755 1.00 0.00 H new ATOM 0 HB2 ARG A 33 5.450 -1.029 -10.020 1.00 0.00 H new ATOM 0 HB3 ARG A 33 6.747 -0.390 -9.029 1.00 0.00 H new ATOM 0 HG2 ARG A 33 8.117 -0.996 -10.770 1.00 0.00 H new ATOM 0 HG3 ARG A 33 7.976 -2.619 -10.125 1.00 0.00 H new ATOM 0 HD2 ARG A 33 5.596 -2.180 -11.684 1.00 0.00 H new ATOM 0 HD3 ARG A 33 6.930 -1.587 -12.653 1.00 0.00 H new ATOM 0 HE ARG A 33 6.486 -4.405 -11.889 1.00 0.00 H new ATOM 0 HH11 ARG A 33 8.876 -1.916 -12.471 1.00 0.00 H new ATOM 0 HH12 ARG A 33 10.132 -3.061 -12.953 1.00 0.00 H new ATOM 0 HH21 ARG A 33 8.093 -5.865 -12.510 1.00 0.00 H new ATOM 0 HH22 ARG A 33 9.692 -5.276 -12.975 1.00 0.00 H new ATOM 514 N MET A 34 6.006 -2.184 -6.055 1.00 0.00 N ATOM 515 CA MET A 34 6.553 -1.816 -4.716 1.00 0.00 C ATOM 516 C MET A 34 7.011 -3.072 -3.970 1.00 0.00 C ATOM 517 O MET A 34 6.654 -4.179 -4.322 1.00 0.00 O ATOM 518 CB MET A 34 5.391 -1.148 -3.982 1.00 0.00 C ATOM 519 CG MET A 34 5.508 0.371 -4.115 1.00 0.00 C ATOM 520 SD MET A 34 6.959 0.946 -3.201 1.00 0.00 S ATOM 521 CE MET A 34 6.240 2.488 -2.587 1.00 0.00 C ATOM 0 H MET A 34 5.067 -2.581 -6.048 1.00 0.00 H new ATOM 0 HA MET A 34 7.418 -1.157 -4.790 1.00 0.00 H new ATOM 0 HB2 MET A 34 4.442 -1.488 -4.397 1.00 0.00 H new ATOM 0 HB3 MET A 34 5.400 -1.433 -2.930 1.00 0.00 H new ATOM 0 HG2 MET A 34 5.593 0.649 -5.165 1.00 0.00 H new ATOM 0 HG3 MET A 34 4.608 0.851 -3.730 1.00 0.00 H new ATOM 0 HE1 MET A 34 6.951 2.983 -1.926 1.00 0.00 H new ATOM 0 HE2 MET A 34 6.009 3.142 -3.428 1.00 0.00 H new ATOM 0 HE3 MET A 34 5.325 2.269 -2.036 1.00 0.00 H new ATOM 531 N ASN A 35 7.796 -2.909 -2.940 1.00 0.00 N ATOM 532 CA ASN A 35 8.273 -4.095 -2.172 1.00 0.00 C ATOM 533 C ASN A 35 7.414 -4.290 -0.919 1.00 0.00 C ATOM 534 O ASN A 35 7.377 -3.439 -0.053 1.00 0.00 O ATOM 535 CB ASN A 35 9.716 -3.763 -1.783 1.00 0.00 C ATOM 536 CG ASN A 35 10.597 -4.998 -1.985 1.00 0.00 C ATOM 537 OD1 ASN A 35 10.119 -6.114 -1.934 1.00 0.00 O ATOM 538 ND2 ASN A 35 11.872 -4.845 -2.214 1.00 0.00 N ATOM 0 H ASN A 35 8.127 -2.007 -2.597 1.00 0.00 H new ATOM 0 HA ASN A 35 8.209 -5.016 -2.752 1.00 0.00 H new ATOM 0 HB2 ASN A 35 10.086 -2.936 -2.389 1.00 0.00 H new ATOM 0 HB3 ASN A 35 9.758 -3.439 -0.743 1.00 0.00 H new ATOM 0 HD21 ASN A 35 12.467 -5.662 -2.350 1.00 0.00 H new ATOM 0 HD22 ASN A 35 12.274 -3.908 -2.257 1.00 0.00 H new ATOM 545 N PRO A 36 6.749 -5.413 -0.866 1.00 0.00 N ATOM 546 CA PRO A 36 5.880 -5.728 0.293 1.00 0.00 C ATOM 547 C PRO A 36 6.723 -6.090 1.515 1.00 0.00 C ATOM 548 O PRO A 36 7.759 -6.713 1.393 1.00 0.00 O ATOM 549 CB PRO A 36 5.074 -6.931 -0.176 1.00 0.00 C ATOM 550 CG PRO A 36 5.911 -7.573 -1.238 1.00 0.00 C ATOM 551 CD PRO A 36 6.743 -6.485 -1.868 1.00 0.00 C ATOM 0 HA PRO A 36 5.253 -4.888 0.592 1.00 0.00 H new ATOM 0 HB2 PRO A 36 4.882 -7.621 0.645 1.00 0.00 H new ATOM 0 HB3 PRO A 36 4.104 -6.626 -0.569 1.00 0.00 H new ATOM 0 HG2 PRO A 36 6.549 -8.346 -0.810 1.00 0.00 H new ATOM 0 HG3 PRO A 36 5.281 -8.057 -1.984 1.00 0.00 H new ATOM 0 HD2 PRO A 36 7.753 -6.832 -2.087 1.00 0.00 H new ATOM 0 HD3 PRO A 36 6.311 -6.148 -2.810 1.00 0.00 H new ATOM 559 N PRO A 37 6.241 -5.689 2.657 1.00 0.00 N ATOM 560 CA PRO A 37 6.953 -5.975 3.920 1.00 0.00 C ATOM 561 C PRO A 37 6.724 -7.428 4.349 1.00 0.00 C ATOM 562 O PRO A 37 5.634 -7.954 4.240 1.00 0.00 O ATOM 563 CB PRO A 37 6.319 -5.008 4.915 1.00 0.00 C ATOM 564 CG PRO A 37 4.956 -4.713 4.368 1.00 0.00 C ATOM 565 CD PRO A 37 5.002 -4.934 2.874 1.00 0.00 C ATOM 0 HA PRO A 37 8.033 -5.850 3.840 1.00 0.00 H new ATOM 0 HB2 PRO A 37 6.256 -5.452 5.909 1.00 0.00 H new ATOM 0 HB3 PRO A 37 6.910 -4.097 5.009 1.00 0.00 H new ATOM 0 HG2 PRO A 37 4.211 -5.362 4.828 1.00 0.00 H new ATOM 0 HG3 PRO A 37 4.667 -3.686 4.594 1.00 0.00 H new ATOM 0 HD2 PRO A 37 4.131 -5.490 2.527 1.00 0.00 H new ATOM 0 HD3 PRO A 37 5.012 -3.988 2.332 1.00 0.00 H new