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 -18:sc= -2.73! USER MOD Single : A 11 CYS SG : rot 80:sc= 0.0437 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= -0.28 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 GLN : amide:sc= -1.31! C(o=-1.3!,f=-2.9!) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ -145:sc= -0.022 (180deg=-0.0355) USER MOD Single : A 26 CYS SG : rot 95:sc= 0.306 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=-0.011) USER MOD ----------------------------------------------------------------- ATOM 89 N THR A 7 5.662 4.051 -0.895 1.00 0.00 N ATOM 90 CA THR A 7 6.039 2.717 -0.348 1.00 0.00 C ATOM 91 C THR A 7 4.824 1.788 -0.329 1.00 0.00 C ATOM 92 O THR A 7 3.705 2.216 -0.123 1.00 0.00 O ATOM 93 CB THR A 7 6.524 3.000 1.074 1.00 0.00 C ATOM 94 OG1 THR A 7 5.778 4.080 1.620 1.00 0.00 O ATOM 95 CG2 THR A 7 8.008 3.367 1.042 1.00 0.00 C ATOM 0 HA THR A 7 6.802 2.223 -0.949 1.00 0.00 H new ATOM 0 HB THR A 7 6.384 2.113 1.692 1.00 0.00 H new ATOM 0 HG1 THR A 7 5.343 4.577 0.896 1.00 0.00 H new ATOM 0 HG21 THR A 7 8.355 3.569 2.055 1.00 0.00 H new ATOM 0 HG22 THR A 7 8.579 2.539 0.621 1.00 0.00 H new ATOM 0 HG23 THR A 7 8.150 4.255 0.426 1.00 0.00 H new ATOM 103 N GLY A 8 5.036 0.519 -0.546 1.00 0.00 N ATOM 104 CA GLY A 8 3.895 -0.439 -0.545 1.00 0.00 C ATOM 105 C GLY A 8 3.330 -0.563 0.871 1.00 0.00 C ATOM 106 O GLY A 8 2.155 -0.360 1.101 1.00 0.00 O ATOM 0 H GLY A 8 5.951 0.104 -0.724 1.00 0.00 H new ATOM 0 HA2 GLY A 8 3.118 -0.096 -1.228 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.226 -1.414 -0.902 1.00 0.00 H new ATOM 110 N ALA A 9 4.158 -0.895 1.823 1.00 0.00 N ATOM 111 CA ALA A 9 3.664 -1.033 3.223 1.00 0.00 C ATOM 112 C ALA A 9 2.849 0.202 3.620 1.00 0.00 C ATOM 113 O ALA A 9 1.938 0.127 4.421 1.00 0.00 O ATOM 114 CB ALA A 9 4.925 -1.139 4.082 1.00 0.00 C ATOM 0 H ALA A 9 5.153 -1.076 1.693 1.00 0.00 H new ATOM 0 HA ALA A 9 3.013 -1.899 3.346 1.00 0.00 H new ATOM 0 HB1 ALA A 9 4.644 -1.243 5.130 1.00 0.00 H new ATOM 0 HB2 ALA A 9 5.504 -2.010 3.773 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.528 -0.240 3.956 1.00 0.00 H new ATOM 120 N GLU A 10 3.175 1.338 3.068 1.00 0.00 N ATOM 121 CA GLU A 10 2.425 2.581 3.412 1.00 0.00 C ATOM 122 C GLU A 10 0.972 2.477 2.943 1.00 0.00 C ATOM 123 O GLU A 10 0.047 2.693 3.701 1.00 0.00 O ATOM 124 CB GLU A 10 3.144 3.694 2.651 1.00 0.00 C ATOM 125 CG GLU A 10 4.047 4.476 3.606 1.00 0.00 C ATOM 126 CD GLU A 10 3.224 4.989 4.791 1.00 0.00 C ATOM 127 OE1 GLU A 10 2.105 5.420 4.570 1.00 0.00 O ATOM 128 OE2 GLU A 10 3.733 4.947 5.901 1.00 0.00 O ATOM 0 H GLU A 10 3.929 1.460 2.392 1.00 0.00 H new ATOM 0 HA GLU A 10 2.400 2.760 4.487 1.00 0.00 H new ATOM 0 HB2 GLU A 10 3.737 3.269 1.841 1.00 0.00 H new ATOM 0 HB3 GLU A 10 2.416 4.364 2.194 1.00 0.00 H new ATOM 0 HG2 GLU A 10 4.856 3.838 3.962 1.00 0.00 H new ATOM 0 HG3 GLU A 10 4.509 5.313 3.082 1.00 0.00 H new ATOM 135 N CYS A 11 0.765 2.155 1.697 1.00 0.00 N ATOM 136 CA CYS A 11 -0.630 2.045 1.177 1.00 0.00 C ATOM 137 C CYS A 11 -1.264 0.727 1.630 1.00 0.00 C ATOM 138 O CYS A 11 -2.470 0.609 1.727 1.00 0.00 O ATOM 139 CB CYS A 11 -0.494 2.083 -0.345 1.00 0.00 C ATOM 140 SG CYS A 11 0.477 3.534 -0.832 1.00 0.00 S ATOM 0 H CYS A 11 1.499 1.963 1.015 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.270 2.846 1.546 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.010 1.173 -0.700 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.480 2.121 -0.808 1.00 0.00 H new ATOM 0 HG CYS A 11 1.743 3.282 -0.675 1.00 0.00 H new ATOM 145 N TYR A 12 -0.459 -0.262 1.910 1.00 0.00 N ATOM 146 CA TYR A 12 -1.007 -1.577 2.362 1.00 0.00 C ATOM 147 C TYR A 12 -2.173 -1.363 3.331 1.00 0.00 C ATOM 148 O TYR A 12 -3.097 -2.148 3.390 1.00 0.00 O ATOM 149 CB TYR A 12 0.165 -2.252 3.073 1.00 0.00 C ATOM 150 CG TYR A 12 -0.342 -3.363 3.966 1.00 0.00 C ATOM 151 CD1 TYR A 12 -1.361 -4.215 3.521 1.00 0.00 C ATOM 152 CD2 TYR A 12 0.206 -3.532 5.242 1.00 0.00 C ATOM 153 CE1 TYR A 12 -1.830 -5.238 4.355 1.00 0.00 C ATOM 154 CE2 TYR A 12 -0.263 -4.553 6.075 1.00 0.00 C ATOM 155 CZ TYR A 12 -1.281 -5.406 5.632 1.00 0.00 C ATOM 156 OH TYR A 12 -1.743 -6.412 6.456 1.00 0.00 O ATOM 0 H TYR A 12 0.558 -0.217 1.846 1.00 0.00 H new ATOM 0 HA TYR A 12 -1.393 -2.176 1.537 1.00 0.00 H new ATOM 0 HB2 TYR A 12 0.863 -2.654 2.339 1.00 0.00 H new ATOM 0 HB3 TYR A 12 0.712 -1.519 3.666 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -1.784 -4.083 2.536 1.00 0.00 H new ATOM 0 HD2 TYR A 12 0.991 -2.874 5.584 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -2.615 -5.897 4.013 1.00 0.00 H new ATOM 0 HE2 TYR A 12 0.160 -4.683 7.060 1.00 0.00 H new ATOM 0 HH TYR A 12 -1.254 -6.390 7.305 1.00 0.00 H new ATOM 166 N SER A 13 -2.130 -0.313 4.096 1.00 0.00 N ATOM 167 CA SER A 13 -3.232 -0.051 5.068 1.00 0.00 C ATOM 168 C SER A 13 -4.460 0.520 4.350 1.00 0.00 C ATOM 169 O SER A 13 -5.582 0.324 4.774 1.00 0.00 O ATOM 170 CB SER A 13 -2.663 0.971 6.050 1.00 0.00 C ATOM 171 OG SER A 13 -1.696 1.772 5.386 1.00 0.00 O ATOM 0 H SER A 13 -1.380 0.379 4.093 1.00 0.00 H new ATOM 0 HA SER A 13 -3.558 -0.962 5.569 1.00 0.00 H new ATOM 0 HB2 SER A 13 -3.463 1.598 6.444 1.00 0.00 H new ATOM 0 HB3 SER A 13 -2.209 0.462 6.900 1.00 0.00 H new ATOM 0 HG SER A 13 -1.330 2.430 6.013 1.00 0.00 H new ATOM 177 N TRP A 14 -4.260 1.226 3.270 1.00 0.00 N ATOM 178 CA TRP A 14 -5.424 1.806 2.538 1.00 0.00 C ATOM 179 C TRP A 14 -6.082 0.743 1.656 1.00 0.00 C ATOM 180 O TRP A 14 -7.253 0.451 1.790 1.00 0.00 O ATOM 181 CB TRP A 14 -4.839 2.924 1.676 1.00 0.00 C ATOM 182 CG TRP A 14 -5.897 3.450 0.759 1.00 0.00 C ATOM 183 CD1 TRP A 14 -7.030 4.074 1.155 1.00 0.00 C ATOM 184 CD2 TRP A 14 -5.943 3.406 -0.697 1.00 0.00 C ATOM 185 NE1 TRP A 14 -7.766 4.419 0.034 1.00 0.00 N ATOM 186 CE2 TRP A 14 -7.137 4.029 -1.131 1.00 0.00 C ATOM 187 CE3 TRP A 14 -5.071 2.893 -1.673 1.00 0.00 C ATOM 188 CZ2 TRP A 14 -7.455 4.137 -2.486 1.00 0.00 C ATOM 189 CZ3 TRP A 14 -5.386 3.000 -3.038 1.00 0.00 C ATOM 190 CH2 TRP A 14 -6.576 3.621 -3.444 1.00 0.00 C ATOM 0 H TRP A 14 -3.346 1.426 2.864 1.00 0.00 H new ATOM 0 HA TRP A 14 -6.191 2.174 3.219 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -4.460 3.726 2.309 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -3.995 2.548 1.098 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -7.314 4.271 2.178 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -8.664 4.902 0.065 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -4.152 2.413 -1.371 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -8.373 4.616 -2.793 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -4.708 2.602 -3.779 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -6.813 3.701 -4.495 1.00 0.00 H new ATOM 201 N CYS A 15 -5.339 0.167 0.752 1.00 0.00 N ATOM 202 CA CYS A 15 -5.919 -0.876 -0.142 1.00 0.00 C ATOM 203 C CYS A 15 -6.827 -1.817 0.652 1.00 0.00 C ATOM 204 O CYS A 15 -7.832 -2.291 0.160 1.00 0.00 O ATOM 205 CB CYS A 15 -4.711 -1.640 -0.677 1.00 0.00 C ATOM 206 SG CYS A 15 -3.691 -2.171 0.720 1.00 0.00 S ATOM 0 H CYS A 15 -4.353 0.374 0.593 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.527 -0.445 -0.937 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.037 -2.504 -1.256 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.131 -1.007 -1.348 1.00 0.00 H new ATOM 211 N ILE A 16 -6.475 -2.098 1.877 1.00 0.00 N ATOM 212 CA ILE A 16 -7.310 -3.017 2.704 1.00 0.00 C ATOM 213 C ILE A 16 -8.677 -2.390 2.991 1.00 0.00 C ATOM 214 O ILE A 16 -9.612 -3.067 3.370 1.00 0.00 O ATOM 215 CB ILE A 16 -6.515 -3.205 3.993 1.00 0.00 C ATOM 216 CG1 ILE A 16 -5.154 -3.820 3.655 1.00 0.00 C ATOM 217 CG2 ILE A 16 -7.281 -4.135 4.937 1.00 0.00 C ATOM 218 CD1 ILE A 16 -5.331 -5.299 3.304 1.00 0.00 C ATOM 0 H ILE A 16 -5.645 -1.731 2.342 1.00 0.00 H new ATOM 0 HA ILE A 16 -7.507 -3.964 2.202 1.00 0.00 H new ATOM 0 HB ILE A 16 -6.371 -2.241 4.481 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -4.702 -3.289 2.818 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -4.476 -3.716 4.502 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -6.712 -4.268 5.857 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -8.252 -3.697 5.171 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -7.426 -5.103 4.456 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -4.361 -5.735 3.064 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -5.765 -5.825 4.154 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -5.994 -5.392 2.444 1.00 0.00 H new ATOM 230 N LYS A 17 -8.804 -1.105 2.808 1.00 0.00 N ATOM 231 CA LYS A 17 -10.113 -0.441 3.067 1.00 0.00 C ATOM 232 C LYS A 17 -11.210 -1.095 2.223 1.00 0.00 C ATOM 233 O LYS A 17 -12.336 -1.236 2.654 1.00 0.00 O ATOM 234 CB LYS A 17 -9.911 1.017 2.655 1.00 0.00 C ATOM 235 CG LYS A 17 -9.266 1.785 3.810 1.00 0.00 C ATOM 236 CD LYS A 17 -10.160 2.965 4.197 1.00 0.00 C ATOM 237 CE LYS A 17 -9.291 4.114 4.715 1.00 0.00 C ATOM 238 NZ LYS A 17 -10.223 5.007 5.465 1.00 0.00 N ATOM 0 H LYS A 17 -8.058 -0.486 2.490 1.00 0.00 H new ATOM 0 HA LYS A 17 -10.421 -0.526 4.109 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -9.279 1.072 1.769 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -10.868 1.468 2.393 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -9.125 1.125 4.666 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -8.279 2.143 3.517 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -10.740 3.294 3.335 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -10.873 2.660 4.963 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -8.495 3.744 5.362 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -8.812 4.646 3.893 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -9.695 5.817 5.848 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -10.966 5.351 4.824 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -10.658 4.477 6.246 1.00 0.00 H new ATOM 252 N GLN A 18 -10.888 -1.502 1.025 1.00 0.00 N ATOM 253 CA GLN A 18 -11.916 -2.153 0.164 1.00 0.00 C ATOM 254 C GLN A 18 -12.527 -3.343 0.909 1.00 0.00 C ATOM 255 O GLN A 18 -13.646 -3.745 0.654 1.00 0.00 O ATOM 256 CB GLN A 18 -11.161 -2.616 -1.083 1.00 0.00 C ATOM 257 CG GLN A 18 -10.429 -1.428 -1.718 1.00 0.00 C ATOM 258 CD GLN A 18 -11.369 -0.222 -1.793 1.00 0.00 C ATOM 259 OE1 GLN A 18 -12.567 -0.377 -1.915 1.00 0.00 O ATOM 260 NE2 GLN A 18 -10.869 0.983 -1.727 1.00 0.00 N ATOM 0 H GLN A 18 -9.962 -1.412 0.607 1.00 0.00 H new ATOM 0 HA GLN A 18 -12.735 -1.482 -0.096 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -10.447 -3.396 -0.818 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -11.857 -3.051 -1.800 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -9.546 -1.177 -1.131 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -10.083 -1.694 -2.717 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -9.862 1.113 -1.624 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -11.485 1.794 -1.778 1.00 0.00 H new ATOM 269 N ASP A 19 -11.803 -3.895 1.847 1.00 0.00 N ATOM 270 CA ASP A 19 -12.336 -5.046 2.637 1.00 0.00 C ATOM 271 C ASP A 19 -12.443 -6.311 1.778 1.00 0.00 C ATOM 272 O ASP A 19 -13.454 -6.985 1.781 1.00 0.00 O ATOM 273 CB ASP A 19 -13.723 -4.597 3.099 1.00 0.00 C ATOM 274 CG ASP A 19 -13.843 -4.779 4.613 1.00 0.00 C ATOM 275 OD1 ASP A 19 -12.815 -4.803 5.270 1.00 0.00 O ATOM 276 OD2 ASP A 19 -14.961 -4.891 5.089 1.00 0.00 O ATOM 0 H ASP A 19 -10.861 -3.597 2.102 1.00 0.00 H new ATOM 0 HA ASP A 19 -11.680 -5.298 3.470 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -13.885 -3.552 2.834 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -14.493 -5.178 2.591 1.00 0.00 H new ATOM 281 N LEU A 20 -11.410 -6.654 1.055 1.00 0.00 N ATOM 282 CA LEU A 20 -11.471 -7.893 0.224 1.00 0.00 C ATOM 283 C LEU A 20 -10.796 -9.045 0.973 1.00 0.00 C ATOM 284 O LEU A 20 -11.370 -10.099 1.165 1.00 0.00 O ATOM 285 CB LEU A 20 -10.702 -7.577 -1.065 1.00 0.00 C ATOM 286 CG LEU A 20 -11.070 -6.182 -1.579 1.00 0.00 C ATOM 287 CD1 LEU A 20 -10.617 -6.042 -3.033 1.00 0.00 C ATOM 288 CD2 LEU A 20 -12.587 -5.984 -1.503 1.00 0.00 C ATOM 0 H LEU A 20 -10.533 -6.135 1.003 1.00 0.00 H new ATOM 0 HA LEU A 20 -12.498 -8.189 0.009 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -9.629 -7.631 -0.879 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -10.932 -8.324 -1.825 1.00 0.00 H new ATOM 0 HG LEU A 20 -10.576 -5.431 -0.963 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -10.878 -5.050 -3.401 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -9.537 -6.179 -3.092 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -11.113 -6.797 -3.643 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -12.843 -4.990 -1.870 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -13.083 -6.736 -2.116 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -12.916 -6.085 -0.469 1.00 0.00 H new ATOM 300 N SER A 21 -9.578 -8.845 1.402 1.00 0.00 N ATOM 301 CA SER A 21 -8.852 -9.915 2.143 1.00 0.00 C ATOM 302 C SER A 21 -7.403 -9.478 2.391 1.00 0.00 C ATOM 303 O SER A 21 -6.847 -8.695 1.647 1.00 0.00 O ATOM 304 CB SER A 21 -8.902 -11.140 1.227 1.00 0.00 C ATOM 305 OG SER A 21 -9.377 -12.259 1.965 1.00 0.00 O ATOM 0 H SER A 21 -9.053 -7.981 1.270 1.00 0.00 H new ATOM 0 HA SER A 21 -9.295 -10.126 3.116 1.00 0.00 H new ATOM 0 HB2 SER A 21 -9.556 -10.946 0.377 1.00 0.00 H new ATOM 0 HB3 SER A 21 -7.910 -11.349 0.825 1.00 0.00 H new ATOM 0 HG SER A 21 -9.412 -13.045 1.381 1.00 0.00 H new ATOM 311 N LYS A 22 -6.789 -9.966 3.434 1.00 0.00 N ATOM 312 CA LYS A 22 -5.379 -9.563 3.720 1.00 0.00 C ATOM 313 C LYS A 22 -4.481 -9.922 2.535 1.00 0.00 C ATOM 314 O LYS A 22 -3.482 -9.279 2.282 1.00 0.00 O ATOM 315 CB LYS A 22 -4.981 -10.363 4.961 1.00 0.00 C ATOM 316 CG LYS A 22 -4.050 -9.522 5.834 1.00 0.00 C ATOM 317 CD LYS A 22 -3.552 -10.365 7.010 1.00 0.00 C ATOM 318 CE LYS A 22 -4.319 -9.984 8.279 1.00 0.00 C ATOM 319 NZ LYS A 22 -5.362 -11.037 8.431 1.00 0.00 N ATOM 0 H LYS A 22 -7.198 -10.623 4.098 1.00 0.00 H new ATOM 0 HA LYS A 22 -5.278 -8.490 3.882 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -5.870 -10.645 5.525 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -4.484 -11.287 4.667 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -3.205 -9.166 5.245 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -4.576 -8.641 6.202 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.690 -11.425 6.795 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.484 -10.206 7.157 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -3.658 -9.955 9.146 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -4.768 -8.995 8.187 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -6.227 -10.615 8.826 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -5.573 -11.453 7.502 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -5.015 -11.779 9.072 1.00 0.00 H new ATOM 333 N ASP A 23 -4.836 -10.939 1.801 1.00 0.00 N ATOM 334 CA ASP A 23 -4.013 -11.336 0.626 1.00 0.00 C ATOM 335 C ASP A 23 -4.431 -10.510 -0.592 1.00 0.00 C ATOM 336 O ASP A 23 -3.762 -10.495 -1.607 1.00 0.00 O ATOM 337 CB ASP A 23 -4.321 -12.819 0.411 1.00 0.00 C ATOM 338 CG ASP A 23 -3.268 -13.438 -0.513 1.00 0.00 C ATOM 339 OD1 ASP A 23 -2.719 -12.710 -1.323 1.00 0.00 O ATOM 340 OD2 ASP A 23 -3.031 -14.628 -0.393 1.00 0.00 O ATOM 0 H ASP A 23 -5.663 -11.514 1.965 1.00 0.00 H new ATOM 0 HA ASP A 23 -2.947 -11.167 0.779 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -4.330 -13.341 1.368 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -5.314 -12.934 -0.025 1.00 0.00 H new ATOM 345 N TRP A 24 -5.536 -9.820 -0.496 1.00 0.00 N ATOM 346 CA TRP A 24 -6.002 -8.991 -1.644 1.00 0.00 C ATOM 347 C TRP A 24 -5.011 -7.849 -1.897 1.00 0.00 C ATOM 348 O TRP A 24 -4.645 -7.572 -3.021 1.00 0.00 O ATOM 349 CB TRP A 24 -7.394 -8.475 -1.218 1.00 0.00 C ATOM 350 CG TRP A 24 -7.420 -6.976 -1.115 1.00 0.00 C ATOM 351 CD1 TRP A 24 -7.576 -6.275 0.032 1.00 0.00 C ATOM 352 CD2 TRP A 24 -7.295 -5.991 -2.181 1.00 0.00 C ATOM 353 NE1 TRP A 24 -7.556 -4.923 -0.264 1.00 0.00 N ATOM 354 CE2 TRP A 24 -7.384 -4.698 -1.615 1.00 0.00 C ATOM 355 CE3 TRP A 24 -7.114 -6.095 -3.570 1.00 0.00 C ATOM 356 CZ2 TRP A 24 -7.297 -3.548 -2.402 1.00 0.00 C ATOM 357 CZ3 TRP A 24 -7.027 -4.941 -4.366 1.00 0.00 C ATOM 358 CH2 TRP A 24 -7.118 -3.669 -3.782 1.00 0.00 C ATOM 0 H TRP A 24 -6.136 -9.795 0.328 1.00 0.00 H new ATOM 0 HA TRP A 24 -6.063 -9.547 -2.580 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -8.141 -8.804 -1.940 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -7.666 -8.911 -0.257 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -7.696 -6.701 1.017 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -7.656 -4.183 0.431 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -7.041 -7.070 -4.029 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -7.368 -2.571 -1.947 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -6.889 -5.034 -5.433 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -7.050 -2.785 -4.398 1.00 0.00 H new ATOM 369 N CYS A 25 -4.578 -7.186 -0.861 1.00 0.00 N ATOM 370 CA CYS A 25 -3.614 -6.066 -1.056 1.00 0.00 C ATOM 371 C CYS A 25 -2.180 -6.600 -1.079 1.00 0.00 C ATOM 372 O CYS A 25 -1.323 -6.072 -1.759 1.00 0.00 O ATOM 373 CB CYS A 25 -3.818 -5.141 0.141 1.00 0.00 C ATOM 374 SG CYS A 25 -2.656 -3.757 0.021 1.00 0.00 S ATOM 0 H CYS A 25 -4.847 -7.369 0.106 1.00 0.00 H new ATOM 0 HA CYS A 25 -3.778 -5.547 -2.000 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -4.843 -4.771 0.161 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -3.658 -5.687 1.071 1.00 0.00 H new ATOM 379 N CYS A 26 -1.911 -7.644 -0.342 1.00 0.00 N ATOM 380 CA CYS A 26 -0.531 -8.205 -0.327 1.00 0.00 C ATOM 381 C CYS A 26 0.009 -8.274 -1.756 1.00 0.00 C ATOM 382 O CYS A 26 1.171 -8.023 -2.006 1.00 0.00 O ATOM 383 CB CYS A 26 -0.678 -9.607 0.265 1.00 0.00 C ATOM 384 SG CYS A 26 -0.320 -9.556 2.039 1.00 0.00 S ATOM 0 H CYS A 26 -2.585 -8.131 0.248 1.00 0.00 H new ATOM 0 HA CYS A 26 0.164 -7.597 0.252 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -1.689 -9.979 0.098 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.002 -10.297 -0.234 1.00 0.00 H new ATOM 0 HG CYS A 26 -1.431 -9.430 2.702 1.00 0.00 H new ATOM 389 N ASP A 27 -0.832 -8.600 -2.700 1.00 0.00 N ATOM 390 CA ASP A 27 -0.375 -8.672 -4.116 1.00 0.00 C ATOM 391 C ASP A 27 -0.441 -7.282 -4.751 1.00 0.00 C ATOM 392 O ASP A 27 0.242 -6.992 -5.712 1.00 0.00 O ATOM 393 CB ASP A 27 -1.357 -9.624 -4.801 1.00 0.00 C ATOM 394 CG ASP A 27 -0.741 -10.145 -6.100 1.00 0.00 C ATOM 395 OD1 ASP A 27 0.405 -10.563 -6.064 1.00 0.00 O ATOM 396 OD2 ASP A 27 -1.426 -10.121 -7.110 1.00 0.00 O ATOM 0 H ASP A 27 -1.817 -8.820 -2.551 1.00 0.00 H new ATOM 0 HA ASP A 27 0.654 -9.019 -4.207 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -1.594 -10.457 -4.139 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -2.293 -9.108 -5.012 1.00 0.00 H new ATOM 401 N PHE A 28 -1.267 -6.420 -4.218 1.00 0.00 N ATOM 402 CA PHE A 28 -1.387 -5.046 -4.787 1.00 0.00 C ATOM 403 C PHE A 28 -0.022 -4.349 -4.830 1.00 0.00 C ATOM 404 O PHE A 28 0.404 -3.870 -5.861 1.00 0.00 O ATOM 405 CB PHE A 28 -2.333 -4.305 -3.839 1.00 0.00 C ATOM 406 CG PHE A 28 -2.470 -2.871 -4.293 1.00 0.00 C ATOM 407 CD1 PHE A 28 -2.907 -2.585 -5.592 1.00 0.00 C ATOM 408 CD2 PHE A 28 -2.160 -1.825 -3.414 1.00 0.00 C ATOM 409 CE1 PHE A 28 -3.031 -1.256 -6.014 1.00 0.00 C ATOM 410 CE2 PHE A 28 -2.286 -0.496 -3.836 1.00 0.00 C ATOM 411 CZ PHE A 28 -2.721 -0.211 -5.135 1.00 0.00 C ATOM 0 H PHE A 28 -1.864 -6.609 -3.413 1.00 0.00 H new ATOM 0 HA PHE A 28 -1.758 -5.065 -5.812 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -3.309 -4.790 -3.828 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -1.947 -4.341 -2.820 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -3.149 -3.391 -6.269 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -1.824 -2.044 -2.411 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -3.366 -1.037 -7.017 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -2.047 0.310 -3.158 1.00 0.00 H new ATOM 0 HZ PHE A 28 -2.818 0.815 -5.460 1.00 0.00 H new ATOM 421 N VAL A 29 0.665 -4.276 -3.719 1.00 0.00 N ATOM 422 CA VAL A 29 1.994 -3.593 -3.714 1.00 0.00 C ATOM 423 C VAL A 29 3.042 -4.455 -4.428 1.00 0.00 C ATOM 424 O VAL A 29 3.997 -3.952 -4.986 1.00 0.00 O ATOM 425 CB VAL A 29 2.363 -3.400 -2.233 1.00 0.00 C ATOM 426 CG1 VAL A 29 1.115 -3.028 -1.429 1.00 0.00 C ATOM 427 CG2 VAL A 29 2.959 -4.692 -1.662 1.00 0.00 C ATOM 0 H VAL A 29 0.366 -4.657 -2.821 1.00 0.00 H new ATOM 0 HA VAL A 29 1.958 -2.639 -4.241 1.00 0.00 H new ATOM 0 HB VAL A 29 3.099 -2.599 -2.161 1.00 0.00 H new ATOM 0 HG11 VAL A 29 1.384 -2.893 -0.381 1.00 0.00 H new ATOM 0 HG12 VAL A 29 0.695 -2.101 -1.818 1.00 0.00 H new ATOM 0 HG13 VAL A 29 0.376 -3.825 -1.514 1.00 0.00 H new ATOM 0 HG21 VAL A 29 3.216 -4.542 -0.613 1.00 0.00 H new ATOM 0 HG22 VAL A 29 2.229 -5.497 -1.745 1.00 0.00 H new ATOM 0 HG23 VAL A 29 3.857 -4.957 -2.221 1.00 0.00 H new ATOM 437 N LYS A 30 2.871 -5.746 -4.412 1.00 0.00 N ATOM 438 CA LYS A 30 3.861 -6.636 -5.083 1.00 0.00 C ATOM 439 C LYS A 30 3.804 -6.451 -6.604 1.00 0.00 C ATOM 440 O LYS A 30 4.767 -6.701 -7.303 1.00 0.00 O ATOM 441 CB LYS A 30 3.435 -8.052 -4.699 1.00 0.00 C ATOM 442 CG LYS A 30 4.244 -9.065 -5.508 1.00 0.00 C ATOM 443 CD LYS A 30 3.292 -9.993 -6.260 1.00 0.00 C ATOM 444 CE LYS A 30 3.803 -10.198 -7.686 1.00 0.00 C ATOM 445 NZ LYS A 30 4.529 -11.498 -7.650 1.00 0.00 N ATOM 0 H LYS A 30 2.090 -6.225 -3.964 1.00 0.00 H new ATOM 0 HA LYS A 30 4.885 -6.417 -4.779 1.00 0.00 H new ATOM 0 HB2 LYS A 30 3.592 -8.214 -3.633 1.00 0.00 H new ATOM 0 HB3 LYS A 30 2.370 -8.187 -4.888 1.00 0.00 H new ATOM 0 HG2 LYS A 30 4.896 -8.547 -6.212 1.00 0.00 H new ATOM 0 HG3 LYS A 30 4.887 -9.645 -4.846 1.00 0.00 H new ATOM 0 HD2 LYS A 30 3.220 -10.952 -5.746 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.289 -9.566 -6.279 1.00 0.00 H new ATOM 0 HE2 LYS A 30 2.980 -10.225 -8.400 1.00 0.00 H new ATOM 0 HE3 LYS A 30 4.463 -9.385 -7.990 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 4.910 -11.709 -8.594 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 5.311 -11.440 -6.966 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 3.874 -12.254 -7.364 1.00 0.00 H new ATOM 459 N ASP A 31 2.686 -6.021 -7.120 1.00 0.00 N ATOM 460 CA ASP A 31 2.573 -5.827 -8.596 1.00 0.00 C ATOM 461 C ASP A 31 3.323 -4.563 -9.029 1.00 0.00 C ATOM 462 O ASP A 31 3.913 -4.514 -10.092 1.00 0.00 O ATOM 463 CB ASP A 31 1.074 -5.679 -8.863 1.00 0.00 C ATOM 464 CG ASP A 31 0.762 -6.149 -10.285 1.00 0.00 C ATOM 465 OD1 ASP A 31 1.305 -7.166 -10.684 1.00 0.00 O ATOM 466 OD2 ASP A 31 -0.014 -5.485 -10.951 1.00 0.00 O ATOM 0 H ASP A 31 1.847 -5.796 -6.586 1.00 0.00 H new ATOM 0 HA ASP A 31 3.008 -6.657 -9.153 1.00 0.00 H new ATOM 0 HB2 ASP A 31 0.505 -6.265 -8.141 1.00 0.00 H new ATOM 0 HB3 ASP A 31 0.772 -4.639 -8.737 1.00 0.00 H new ATOM 471 N ILE A 32 3.304 -3.542 -8.218 1.00 0.00 N ATOM 472 CA ILE A 32 4.017 -2.283 -8.585 1.00 0.00 C ATOM 473 C ILE A 32 5.513 -2.418 -8.291 1.00 0.00 C ATOM 474 O ILE A 32 6.269 -1.473 -8.411 1.00 0.00 O ATOM 475 CB ILE A 32 3.388 -1.194 -7.714 1.00 0.00 C ATOM 476 CG1 ILE A 32 3.430 -1.617 -6.242 1.00 0.00 C ATOM 477 CG2 ILE A 32 1.934 -0.978 -8.141 1.00 0.00 C ATOM 478 CD1 ILE A 32 3.177 -0.400 -5.354 1.00 0.00 C ATOM 0 H ILE A 32 2.826 -3.523 -7.317 1.00 0.00 H new ATOM 0 HA ILE A 32 3.924 -2.052 -9.646 1.00 0.00 H new ATOM 0 HB ILE A 32 3.948 -0.267 -7.837 1.00 0.00 H new ATOM 0 HG12 ILE A 32 2.678 -2.382 -6.051 1.00 0.00 H new ATOM 0 HG13 ILE A 32 4.399 -2.057 -6.007 1.00 0.00 H new ATOM 0 HG21 ILE A 32 1.484 -0.202 -7.521 1.00 0.00 H new ATOM 0 HG22 ILE A 32 1.904 -0.670 -9.186 1.00 0.00 H new ATOM 0 HG23 ILE A 32 1.377 -1.907 -8.020 1.00 0.00 H new ATOM 0 HD11 ILE A 32 3.207 -0.701 -4.307 1.00 0.00 H new ATOM 0 HD12 ILE A 32 3.946 0.351 -5.538 1.00 0.00 H new ATOM 0 HD13 ILE A 32 2.198 0.020 -5.583 1.00 0.00 H new ATOM 490 N ARG A 33 5.946 -3.588 -7.913 1.00 0.00 N ATOM 491 CA ARG A 33 7.393 -3.794 -7.618 1.00 0.00 C ATOM 492 C ARG A 33 7.861 -2.826 -6.528 1.00 0.00 C ATOM 493 O ARG A 33 8.902 -2.210 -6.638 1.00 0.00 O ATOM 494 CB ARG A 33 8.109 -3.511 -8.935 1.00 0.00 C ATOM 495 CG ARG A 33 8.227 -4.808 -9.737 1.00 0.00 C ATOM 496 CD ARG A 33 9.564 -5.483 -9.425 1.00 0.00 C ATOM 497 NE ARG A 33 9.912 -6.235 -10.663 1.00 0.00 N ATOM 498 CZ ARG A 33 9.344 -7.384 -10.918 1.00 0.00 C ATOM 499 NH1 ARG A 33 8.466 -7.883 -10.089 1.00 0.00 N ATOM 500 NH2 ARG A 33 9.655 -8.036 -12.006 1.00 0.00 N ATOM 0 H ARG A 33 5.359 -4.414 -7.795 1.00 0.00 H new ATOM 0 HA ARG A 33 7.599 -4.799 -7.251 1.00 0.00 H new ATOM 0 HB2 ARG A 33 7.559 -2.765 -9.508 1.00 0.00 H new ATOM 0 HB3 ARG A 33 9.099 -3.098 -8.742 1.00 0.00 H new ATOM 0 HG2 ARG A 33 7.403 -5.477 -9.489 1.00 0.00 H new ATOM 0 HG3 ARG A 33 8.155 -4.596 -10.804 1.00 0.00 H new ATOM 0 HD2 ARG A 33 10.330 -4.747 -9.181 1.00 0.00 H new ATOM 0 HD3 ARG A 33 9.479 -6.151 -8.568 1.00 0.00 H new ATOM 0 HE ARG A 33 10.597 -5.851 -11.315 1.00 0.00 H new ATOM 0 HH11 ARG A 33 8.221 -7.375 -9.239 1.00 0.00 H new ATOM 0 HH12 ARG A 33 8.025 -8.780 -10.292 1.00 0.00 H new ATOM 0 HH21 ARG A 33 10.340 -7.648 -12.655 1.00 0.00 H new ATOM 0 HH22 ARG A 33 9.213 -8.933 -12.207 1.00 0.00 H new ATOM 514 N MET A 34 7.106 -2.696 -5.475 1.00 0.00 N ATOM 515 CA MET A 34 7.512 -1.777 -4.375 1.00 0.00 C ATOM 516 C MET A 34 8.228 -2.566 -3.279 1.00 0.00 C ATOM 517 O MET A 34 8.591 -3.707 -3.468 1.00 0.00 O ATOM 518 CB MET A 34 6.210 -1.171 -3.850 1.00 0.00 C ATOM 519 CG MET A 34 6.117 0.289 -4.299 1.00 0.00 C ATOM 520 SD MET A 34 6.397 0.391 -6.087 1.00 0.00 S ATOM 521 CE MET A 34 7.038 2.082 -6.122 1.00 0.00 C ATOM 0 H MET A 34 6.224 -3.187 -5.327 1.00 0.00 H new ATOM 0 HA MET A 34 8.201 -1.003 -4.713 1.00 0.00 H new ATOM 0 HB2 MET A 34 5.356 -1.734 -4.225 1.00 0.00 H new ATOM 0 HB3 MET A 34 6.179 -1.232 -2.762 1.00 0.00 H new ATOM 0 HG2 MET A 34 5.137 0.695 -4.050 1.00 0.00 H new ATOM 0 HG3 MET A 34 6.855 0.891 -3.770 1.00 0.00 H new ATOM 0 HE1 MET A 34 7.281 2.358 -7.148 1.00 0.00 H new ATOM 0 HE2 MET A 34 6.284 2.765 -5.731 1.00 0.00 H new ATOM 0 HE3 MET A 34 7.936 2.143 -5.508 1.00 0.00 H new ATOM 531 N ASN A 35 8.443 -1.966 -2.142 1.00 0.00 N ATOM 532 CA ASN A 35 9.144 -2.684 -1.039 1.00 0.00 C ATOM 533 C ASN A 35 8.131 -3.437 -0.170 1.00 0.00 C ATOM 534 O ASN A 35 7.366 -2.833 0.555 1.00 0.00 O ATOM 535 CB ASN A 35 9.834 -1.584 -0.232 1.00 0.00 C ATOM 536 CG ASN A 35 11.352 -1.730 -0.365 1.00 0.00 C ATOM 537 OD1 ASN A 35 11.924 -2.699 0.094 1.00 0.00 O ATOM 538 ND2 ASN A 35 12.033 -0.801 -0.981 1.00 0.00 N ATOM 0 H ASN A 35 8.164 -1.009 -1.928 1.00 0.00 H new ATOM 0 HA ASN A 35 9.853 -3.424 -1.410 1.00 0.00 H new ATOM 0 HB2 ASN A 35 9.519 -0.604 -0.590 1.00 0.00 H new ATOM 0 HB3 ASN A 35 9.542 -1.649 0.816 1.00 0.00 H new ATOM 0 HD21 ASN A 35 13.045 -0.889 -1.077 1.00 0.00 H new ATOM 0 HD22 ASN A 35 11.553 0.012 -1.366 1.00 0.00 H new ATOM 545 N PRO A 36 8.159 -4.739 -0.279 1.00 0.00 N ATOM 546 CA PRO A 36 7.232 -5.588 0.501 1.00 0.00 C ATOM 547 C PRO A 36 7.734 -5.771 1.930 1.00 0.00 C ATOM 548 O PRO A 36 8.847 -6.210 2.143 1.00 0.00 O ATOM 549 CB PRO A 36 7.269 -6.922 -0.224 1.00 0.00 C ATOM 550 CG PRO A 36 8.595 -6.960 -0.922 1.00 0.00 C ATOM 551 CD PRO A 36 9.047 -5.536 -1.132 1.00 0.00 C ATOM 0 HA PRO A 36 6.234 -5.156 0.570 1.00 0.00 H new ATOM 0 HB2 PRO A 36 7.169 -7.752 0.475 1.00 0.00 H new ATOM 0 HB3 PRO A 36 6.448 -7.005 -0.936 1.00 0.00 H new ATOM 0 HG2 PRO A 36 9.325 -7.508 -0.326 1.00 0.00 H new ATOM 0 HG3 PRO A 36 8.509 -7.478 -1.877 1.00 0.00 H new ATOM 0 HD2 PRO A 36 10.092 -5.405 -0.849 1.00 0.00 H new ATOM 0 HD3 PRO A 36 8.961 -5.242 -2.178 1.00 0.00 H new ATOM 559 N PRO A 37 6.890 -5.447 2.868 1.00 0.00 N ATOM 560 CA PRO A 37 7.261 -5.603 4.288 1.00 0.00 C ATOM 561 C PRO A 37 7.186 -7.080 4.691 1.00 0.00 C ATOM 562 O PRO A 37 6.162 -7.719 4.554 1.00 0.00 O ATOM 563 CB PRO A 37 6.206 -4.781 5.025 1.00 0.00 C ATOM 564 CG PRO A 37 5.022 -4.752 4.109 1.00 0.00 C ATOM 565 CD PRO A 37 5.537 -4.906 2.699 1.00 0.00 C ATOM 0 HA PRO A 37 8.277 -5.276 4.510 1.00 0.00 H new ATOM 0 HB2 PRO A 37 5.952 -5.234 5.983 1.00 0.00 H new ATOM 0 HB3 PRO A 37 6.567 -3.774 5.235 1.00 0.00 H new ATOM 0 HG2 PRO A 37 4.328 -5.556 4.354 1.00 0.00 H new ATOM 0 HG3 PRO A 37 4.476 -3.815 4.218 1.00 0.00 H new ATOM 0 HD2 PRO A 37 4.908 -5.580 2.117 1.00 0.00 H new ATOM 0 HD3 PRO A 37 5.553 -3.951 2.174 1.00 0.00 H new