USER MOD reduce.3.24.130724 H: found=0, std=0, add=247, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 62 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 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot -25:sc= 1.14 USER MOD Single : A 20 THR OG1 : rot 112:sc= 0.102 USER MOD Single : A 25 SER OG : rot 180:sc= -0.0436 USER MOD Single : A 27 ASN : amide:sc= -0.12 X(o=-0.12,f=-0.00035) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot 180:sc= 0.0243 USER MOD Single : A 36 TYR OH : rot 180:sc=-0.000762 USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot -36:sc= 0.142 USER MOD Single : A 46 LYS NZ :NH3+ -145:sc= 0 (180deg=-1.2) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 2.616 -1.078 1.864 1.00 0.00 N ATOM 2 CA ALA A 1 1.986 -0.583 0.634 1.00 0.00 C ATOM 3 C ALA A 1 2.955 -0.216 -0.497 1.00 0.00 C ATOM 4 O ALA A 1 3.941 0.494 -0.295 1.00 0.00 O ATOM 5 CB ALA A 1 1.111 0.628 0.972 1.00 0.00 C ATOM 0 H1 ALA A 1 1.881 -1.298 2.566 1.00 0.00 H new ATOM 0 H2 ALA A 1 3.162 -1.938 1.653 1.00 0.00 H new ATOM 0 H3 ALA A 1 3.252 -0.349 2.246 1.00 0.00 H new ATOM 0 HA ALA A 1 1.398 -1.415 0.248 1.00 0.00 H new ATOM 0 HB1 ALA A 1 0.640 1.001 0.063 1.00 0.00 H new ATOM 0 HB2 ALA A 1 0.341 0.333 1.685 1.00 0.00 H new ATOM 0 HB3 ALA A 1 1.729 1.413 1.409 1.00 0.00 H new ATOM 9 N ALA A 2 2.622 -0.709 -1.679 1.00 0.00 N ATOM 10 CA ALA A 2 3.406 -0.482 -2.903 1.00 0.00 C ATOM 11 C ALA A 2 3.378 0.981 -3.360 1.00 0.00 C ATOM 12 O ALA A 2 2.316 1.584 -3.527 1.00 0.00 O ATOM 13 CB ALA A 2 2.911 -1.404 -4.022 1.00 0.00 C ATOM 0 H ALA A 2 1.793 -1.285 -1.827 1.00 0.00 H new ATOM 0 HA ALA A 2 4.444 -0.717 -2.670 1.00 0.00 H new ATOM 0 HB1 ALA A 2 3.497 -1.229 -4.924 1.00 0.00 H new ATOM 0 HB2 ALA A 2 3.022 -2.443 -3.713 1.00 0.00 H new ATOM 0 HB3 ALA A 2 1.861 -1.197 -4.226 1.00 0.00 H new ATOM 15 N CYS A 3 4.575 1.501 -3.587 1.00 0.00 N ATOM 16 CA CYS A 3 4.833 2.893 -3.967 1.00 0.00 C ATOM 17 C CYS A 3 5.551 3.016 -5.315 1.00 0.00 C ATOM 18 O CYS A 3 6.480 2.256 -5.613 1.00 0.00 O ATOM 19 CB CYS A 3 5.694 3.561 -2.890 1.00 0.00 C ATOM 20 SG CYS A 3 6.202 5.266 -3.286 1.00 0.00 S ATOM 0 H CYS A 3 5.429 0.949 -3.510 1.00 0.00 H new ATOM 0 HA CYS A 3 3.864 3.384 -4.060 1.00 0.00 H new ATOM 0 HB2 CYS A 3 5.140 3.568 -1.951 1.00 0.00 H new ATOM 0 HB3 CYS A 3 6.587 2.957 -2.729 1.00 0.00 H new ATOM 22 N LYS A 4 5.147 4.040 -6.062 1.00 0.00 N ATOM 23 CA LYS A 4 5.851 4.501 -7.259 1.00 0.00 C ATOM 24 C LYS A 4 7.145 5.236 -6.922 1.00 0.00 C ATOM 25 O LYS A 4 7.164 6.307 -6.311 1.00 0.00 O ATOM 26 CB LYS A 4 4.979 5.398 -8.137 1.00 0.00 C ATOM 27 CG LYS A 4 4.053 4.576 -9.039 1.00 0.00 C ATOM 28 CD LYS A 4 3.360 5.504 -10.051 1.00 0.00 C ATOM 29 CE LYS A 4 2.572 4.688 -11.086 1.00 0.00 C ATOM 30 NZ LYS A 4 1.938 5.620 -12.024 1.00 0.00 N ATOM 0 H LYS A 4 4.309 4.582 -5.851 1.00 0.00 H new ATOM 0 HA LYS A 4 6.095 3.597 -7.816 1.00 0.00 H new ATOM 0 HB2 LYS A 4 4.382 6.057 -7.506 1.00 0.00 H new ATOM 0 HB3 LYS A 4 5.615 6.035 -8.752 1.00 0.00 H new ATOM 0 HG2 LYS A 4 4.625 3.811 -9.564 1.00 0.00 H new ATOM 0 HG3 LYS A 4 3.307 4.058 -8.436 1.00 0.00 H new ATOM 0 HD2 LYS A 4 2.687 6.183 -9.527 1.00 0.00 H new ATOM 0 HD3 LYS A 4 4.104 6.119 -10.556 1.00 0.00 H new ATOM 0 HE2 LYS A 4 3.237 4.008 -11.618 1.00 0.00 H new ATOM 0 HE3 LYS A 4 1.818 4.075 -10.592 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 1.399 5.085 -12.734 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 1.295 6.252 -11.505 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 2.670 6.186 -12.499 1.00 0.00 H new ATOM 35 N CYS A 5 8.239 4.517 -7.164 1.00 0.00 N ATOM 36 CA CYS A 5 9.607 5.042 -6.993 1.00 0.00 C ATOM 37 C CYS A 5 9.988 6.116 -8.020 1.00 0.00 C ATOM 38 O CYS A 5 10.408 5.805 -9.133 1.00 0.00 O ATOM 39 CB CYS A 5 10.602 3.875 -7.051 1.00 0.00 C ATOM 40 SG CYS A 5 10.748 2.978 -5.469 1.00 0.00 S ATOM 0 H CYS A 5 8.210 3.549 -7.486 1.00 0.00 H new ATOM 0 HA CYS A 5 9.643 5.534 -6.021 1.00 0.00 H new ATOM 0 HB2 CYS A 5 10.290 3.178 -7.829 1.00 0.00 H new ATOM 0 HB3 CYS A 5 11.582 4.255 -7.338 1.00 0.00 H new ATOM 42 N ASP A 6 9.876 7.366 -7.601 1.00 0.00 N ATOM 43 CA ASP A 6 10.320 8.513 -8.407 1.00 0.00 C ATOM 44 C ASP A 6 11.733 8.341 -8.979 1.00 0.00 C ATOM 45 O ASP A 6 11.939 8.450 -10.192 1.00 0.00 O ATOM 46 CB ASP A 6 10.258 9.824 -7.623 1.00 0.00 C ATOM 47 CG ASP A 6 8.818 10.320 -7.467 1.00 0.00 C ATOM 48 OD1 ASP A 6 8.157 9.840 -6.528 1.00 0.00 O ATOM 49 OD2 ASP A 6 8.420 11.166 -8.302 1.00 0.00 O ATOM 0 H ASP A 6 9.478 7.623 -6.698 1.00 0.00 H new ATOM 0 HA ASP A 6 9.619 8.555 -9.241 1.00 0.00 H new ATOM 0 HB2 ASP A 6 10.703 9.681 -6.638 1.00 0.00 H new ATOM 0 HB3 ASP A 6 10.851 10.582 -8.134 1.00 0.00 H new ATOM 139 N LEU A 17 6.493 0.954 -10.086 1.00 0.00 N ATOM 140 CA LEU A 17 6.490 0.688 -8.645 1.00 0.00 C ATOM 141 C LEU A 17 7.845 0.362 -8.023 1.00 0.00 C ATOM 142 O LEU A 17 8.573 1.273 -7.609 1.00 0.00 O ATOM 143 CB LEU A 17 5.407 -0.334 -8.287 1.00 0.00 C ATOM 144 CG LEU A 17 3.995 0.217 -8.547 1.00 0.00 C ATOM 145 CD1 LEU A 17 3.037 -0.925 -8.890 1.00 0.00 C ATOM 146 CD2 LEU A 17 3.483 1.020 -7.354 1.00 0.00 C ATOM 0 HA LEU A 17 6.241 1.641 -8.179 1.00 0.00 H new ATOM 0 HB2 LEU A 17 5.556 -1.242 -8.871 1.00 0.00 H new ATOM 0 HB3 LEU A 17 5.502 -0.611 -7.237 1.00 0.00 H new ATOM 0 HG LEU A 17 4.046 0.896 -9.398 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.041 -0.522 -9.072 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.389 -1.439 -9.784 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.997 -1.629 -8.059 1.00 0.00 H new ATOM 0 HD21 LEU A 17 2.483 1.395 -7.570 1.00 0.00 H new ATOM 0 HD22 LEU A 17 3.448 0.380 -6.473 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.153 1.859 -7.166 1.00 0.00 H new ATOM 148 N THR A 18 8.213 -0.920 -8.023 1.00 0.00 N ATOM 149 CA THR A 18 9.381 -1.562 -7.405 1.00 0.00 C ATOM 150 C THR A 18 9.595 -1.373 -5.905 1.00 0.00 C ATOM 151 O THR A 18 10.198 -2.228 -5.257 1.00 0.00 O ATOM 152 CB THR A 18 10.700 -1.355 -8.135 1.00 0.00 C ATOM 153 OG1 THR A 18 11.165 -0.012 -8.019 1.00 0.00 O ATOM 154 CG2 THR A 18 10.647 -1.792 -9.604 1.00 0.00 C ATOM 0 H THR A 18 7.640 -1.611 -8.508 1.00 0.00 H new ATOM 0 HA THR A 18 9.066 -2.598 -7.527 1.00 0.00 H new ATOM 0 HB THR A 18 11.419 -2.006 -7.639 1.00 0.00 H new ATOM 0 HG1 THR A 18 10.405 0.585 -7.858 1.00 0.00 H new ATOM 0 HG21 THR A 18 11.617 -1.619 -10.070 1.00 0.00 H new ATOM 0 HG22 THR A 18 10.401 -2.852 -9.659 1.00 0.00 H new ATOM 0 HG23 THR A 18 9.885 -1.215 -10.128 1.00 0.00 H new ATOM 157 N GLY A 19 9.063 -0.282 -5.363 1.00 0.00 N ATOM 158 CA GLY A 19 9.236 0.116 -3.960 1.00 0.00 C ATOM 159 C GLY A 19 7.970 0.015 -3.094 1.00 0.00 C ATOM 160 O GLY A 19 6.856 -0.211 -3.562 1.00 0.00 O ATOM 0 H GLY A 19 8.485 0.369 -5.895 1.00 0.00 H new ATOM 0 HA2 GLY A 19 10.013 -0.506 -3.515 1.00 0.00 H new ATOM 0 HA3 GLY A 19 9.596 1.144 -3.932 1.00 0.00 H new ATOM 162 N THR A 20 8.236 0.137 -1.801 1.00 0.00 N ATOM 163 CA THR A 20 7.253 0.102 -0.705 1.00 0.00 C ATOM 164 C THR A 20 7.437 1.313 0.208 1.00 0.00 C ATOM 165 O THR A 20 8.498 1.921 0.297 1.00 0.00 O ATOM 166 CB THR A 20 7.388 -1.204 0.077 1.00 0.00 C ATOM 167 OG1 THR A 20 7.234 -2.297 -0.839 1.00 0.00 O ATOM 168 CG2 THR A 20 6.373 -1.391 1.198 1.00 0.00 C ATOM 0 H THR A 20 9.189 0.270 -1.461 1.00 0.00 H new ATOM 0 HA THR A 20 6.248 0.146 -1.124 1.00 0.00 H new ATOM 0 HB THR A 20 8.370 -1.170 0.549 1.00 0.00 H new ATOM 0 HG1 THR A 20 8.088 -2.768 -0.933 1.00 0.00 H new ATOM 0 HG21 THR A 20 6.550 -2.346 1.693 1.00 0.00 H new ATOM 0 HG22 THR A 20 6.477 -0.582 1.921 1.00 0.00 H new ATOM 0 HG23 THR A 20 5.365 -1.379 0.782 1.00 0.00 H new ATOM 171 N VAL A 21 6.294 1.747 0.730 1.00 0.00 N ATOM 172 CA VAL A 21 6.166 2.781 1.768 1.00 0.00 C ATOM 173 C VAL A 21 6.552 2.114 3.093 1.00 0.00 C ATOM 174 O VAL A 21 5.799 1.344 3.690 1.00 0.00 O ATOM 175 CB VAL A 21 4.740 3.327 1.829 1.00 0.00 C ATOM 176 CG1 VAL A 21 4.671 4.541 2.760 1.00 0.00 C ATOM 177 CG2 VAL A 21 4.219 3.796 0.464 1.00 0.00 C ATOM 0 H VAL A 21 5.391 1.377 0.434 1.00 0.00 H new ATOM 0 HA VAL A 21 6.813 3.631 1.552 1.00 0.00 H new ATOM 0 HB VAL A 21 4.128 2.500 2.188 1.00 0.00 H new ATOM 0 HG11 VAL A 21 3.649 4.917 2.792 1.00 0.00 H new ATOM 0 HG12 VAL A 21 4.981 4.248 3.763 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.334 5.323 2.389 1.00 0.00 H new ATOM 0 HG21 VAL A 21 3.202 4.173 0.573 1.00 0.00 H new ATOM 0 HG22 VAL A 21 4.861 4.590 0.083 1.00 0.00 H new ATOM 0 HG23 VAL A 21 4.223 2.959 -0.234 1.00 0.00 H new ATOM 179 N ASP A 22 7.776 2.425 3.511 1.00 0.00 N ATOM 180 CA ASP A 22 8.455 1.835 4.674 1.00 0.00 C ATOM 181 C ASP A 22 8.344 2.757 5.883 1.00 0.00 C ATOM 182 O ASP A 22 8.560 3.964 5.792 1.00 0.00 O ATOM 183 CB ASP A 22 9.940 1.633 4.364 1.00 0.00 C ATOM 184 CG ASP A 22 10.305 0.530 3.371 1.00 0.00 C ATOM 185 OD1 ASP A 22 9.481 0.194 2.498 1.00 0.00 O ATOM 186 OD2 ASP A 22 11.483 0.113 3.454 1.00 0.00 O ATOM 0 H ASP A 22 8.349 3.121 3.034 1.00 0.00 H new ATOM 0 HA ASP A 22 7.979 0.879 4.893 1.00 0.00 H new ATOM 0 HB2 ASP A 22 10.336 2.574 3.983 1.00 0.00 H new ATOM 0 HB3 ASP A 22 10.455 1.426 5.302 1.00 0.00 H new ATOM 188 N LEU A 23 8.029 2.134 7.021 1.00 0.00 N ATOM 189 CA LEU A 23 7.881 2.839 8.305 1.00 0.00 C ATOM 190 C LEU A 23 9.120 3.625 8.763 1.00 0.00 C ATOM 191 O LEU A 23 10.250 3.150 8.688 1.00 0.00 O ATOM 192 CB LEU A 23 7.412 1.884 9.400 1.00 0.00 C ATOM 193 CG LEU A 23 5.932 1.533 9.229 1.00 0.00 C ATOM 194 CD1 LEU A 23 5.596 0.291 10.052 1.00 0.00 C ATOM 195 CD2 LEU A 23 5.023 2.703 9.595 1.00 0.00 C ATOM 0 H LEU A 23 7.869 1.129 7.083 1.00 0.00 H new ATOM 0 HA LEU A 23 7.117 3.595 8.123 1.00 0.00 H new ATOM 0 HB2 LEU A 23 8.010 0.973 9.373 1.00 0.00 H new ATOM 0 HB3 LEU A 23 7.570 2.341 10.377 1.00 0.00 H new ATOM 0 HG LEU A 23 5.753 1.317 8.176 1.00 0.00 H new ATOM 0 HD11 LEU A 23 4.541 0.046 9.927 1.00 0.00 H new ATOM 0 HD12 LEU A 23 6.206 -0.546 9.713 1.00 0.00 H new ATOM 0 HD13 LEU A 23 5.800 0.486 11.105 1.00 0.00 H new ATOM 0 HD21 LEU A 23 3.982 2.411 9.459 1.00 0.00 H new ATOM 0 HD22 LEU A 23 5.189 2.981 10.636 1.00 0.00 H new ATOM 0 HD23 LEU A 23 5.248 3.554 8.952 1.00 0.00 H new ATOM 197 N GLY A 24 8.814 4.842 9.204 1.00 0.00 N ATOM 198 CA GLY A 24 9.770 5.879 9.609 1.00 0.00 C ATOM 199 C GLY A 24 10.453 6.482 8.382 1.00 0.00 C ATOM 200 O GLY A 24 9.887 7.297 7.659 1.00 0.00 O ATOM 0 H GLY A 24 7.846 5.151 9.295 1.00 0.00 H new ATOM 0 HA2 GLY A 24 9.254 6.661 10.167 1.00 0.00 H new ATOM 0 HA3 GLY A 24 10.518 5.452 10.277 1.00 0.00 H new ATOM 202 N SER A 25 11.511 5.762 8.022 1.00 0.00 N ATOM 203 CA SER A 25 12.414 6.084 6.903 1.00 0.00 C ATOM 204 C SER A 25 12.394 4.930 5.904 1.00 0.00 C ATOM 205 O SER A 25 11.462 4.819 5.113 1.00 0.00 O ATOM 206 CB SER A 25 13.781 6.402 7.527 1.00 0.00 C ATOM 207 OG SER A 25 14.813 6.475 6.535 1.00 0.00 O ATOM 0 H SER A 25 11.779 4.909 8.512 1.00 0.00 H new ATOM 0 HA SER A 25 12.114 6.956 6.322 1.00 0.00 H new ATOM 0 HB2 SER A 25 13.725 7.349 8.064 1.00 0.00 H new ATOM 0 HB3 SER A 25 14.034 5.635 8.259 1.00 0.00 H new ATOM 0 HG SER A 25 15.668 6.681 6.967 1.00 0.00 H new ATOM 210 N CYS A 26 13.414 4.078 5.956 1.00 0.00 N ATOM 211 CA CYS A 26 13.501 2.804 5.227 1.00 0.00 C ATOM 212 C CYS A 26 13.756 1.628 6.161 1.00 0.00 C ATOM 213 O CYS A 26 13.873 1.776 7.378 1.00 0.00 O ATOM 214 CB CYS A 26 14.607 2.870 4.171 1.00 0.00 C ATOM 215 SG CYS A 26 14.289 4.055 2.815 1.00 0.00 S ATOM 0 H CYS A 26 14.239 4.258 6.529 1.00 0.00 H new ATOM 0 HA CYS A 26 12.538 2.645 4.741 1.00 0.00 H new ATOM 0 HB2 CYS A 26 15.543 3.139 4.660 1.00 0.00 H new ATOM 0 HB3 CYS A 26 14.744 1.877 3.744 1.00 0.00 H new ATOM 217 N ASN A 27 13.653 0.431 5.588 1.00 0.00 N ATOM 218 CA ASN A 27 13.934 -0.827 6.276 1.00 0.00 C ATOM 219 C ASN A 27 15.225 -1.454 5.735 1.00 0.00 C ATOM 220 O ASN A 27 15.750 -1.024 4.713 1.00 0.00 O ATOM 221 CB ASN A 27 12.724 -1.761 6.093 1.00 0.00 C ATOM 222 CG ASN A 27 11.387 -1.158 6.533 1.00 0.00 C ATOM 223 OD1 ASN A 27 10.337 -1.432 5.953 1.00 0.00 O ATOM 224 ND2 ASN A 27 11.363 -0.213 7.476 1.00 0.00 N ATOM 0 H ASN A 27 13.367 0.306 4.617 1.00 0.00 H new ATOM 0 HA ASN A 27 14.088 -0.652 7.341 1.00 0.00 H new ATOM 0 HB2 ASN A 27 12.653 -2.043 5.042 1.00 0.00 H new ATOM 0 HB3 ASN A 27 12.899 -2.677 6.657 1.00 0.00 H new ATOM 0 HD21 ASN A 27 10.489 0.262 7.700 1.00 0.00 H new ATOM 0 HD22 ASN A 27 12.219 0.034 7.973 1.00 0.00 H new ATOM 228 N ALA A 28 15.770 -2.419 6.463 1.00 0.00 N ATOM 229 CA ALA A 28 17.042 -3.066 6.116 1.00 0.00 C ATOM 230 C ALA A 28 17.092 -3.605 4.683 1.00 0.00 C ATOM 231 O ALA A 28 16.246 -4.388 4.281 1.00 0.00 O ATOM 232 CB ALA A 28 17.344 -4.182 7.117 1.00 0.00 C ATOM 0 H ALA A 28 15.345 -2.782 7.317 1.00 0.00 H new ATOM 0 HA ALA A 28 17.809 -2.293 6.170 1.00 0.00 H new ATOM 0 HB1 ALA A 28 18.288 -4.659 6.856 1.00 0.00 H new ATOM 0 HB2 ALA A 28 17.415 -3.762 8.120 1.00 0.00 H new ATOM 0 HB3 ALA A 28 16.544 -4.922 7.090 1.00 0.00 H new ATOM 234 N GLY A 29 17.989 -3.006 3.898 1.00 0.00 N ATOM 235 CA GLY A 29 18.193 -3.342 2.483 1.00 0.00 C ATOM 236 C GLY A 29 17.402 -2.483 1.492 1.00 0.00 C ATOM 237 O GLY A 29 17.556 -2.642 0.284 1.00 0.00 O ATOM 0 H GLY A 29 18.604 -2.263 4.229 1.00 0.00 H new ATOM 0 HA2 GLY A 29 19.255 -3.250 2.253 1.00 0.00 H new ATOM 0 HA3 GLY A 29 17.923 -4.387 2.331 1.00 0.00 H new ATOM 239 N TRP A 30 16.551 -1.616 2.016 1.00 0.00 N ATOM 240 CA TRP A 30 15.727 -0.662 1.255 1.00 0.00 C ATOM 241 C TRP A 30 16.320 0.742 1.405 1.00 0.00 C ATOM 242 O TRP A 30 16.724 1.161 2.490 1.00 0.00 O ATOM 243 CB TRP A 30 14.308 -0.647 1.807 1.00 0.00 C ATOM 244 CG TRP A 30 13.544 -1.971 1.677 1.00 0.00 C ATOM 245 CD1 TRP A 30 13.707 -3.046 2.439 1.00 0.00 C ATOM 246 CD2 TRP A 30 12.530 -2.272 0.767 1.00 0.00 C ATOM 247 NE1 TRP A 30 12.886 -4.014 2.058 1.00 0.00 N ATOM 248 CE2 TRP A 30 12.158 -3.583 1.036 1.00 0.00 C ATOM 249 CE3 TRP A 30 11.921 -1.546 -0.246 1.00 0.00 C ATOM 250 CZ2 TRP A 30 11.166 -4.207 0.275 1.00 0.00 C ATOM 251 CZ3 TRP A 30 10.938 -2.165 -1.007 1.00 0.00 C ATOM 252 CH2 TRP A 30 10.568 -3.480 -0.760 1.00 0.00 C ATOM 0 H TRP A 30 16.402 -1.547 3.023 1.00 0.00 H new ATOM 0 HA TRP A 30 15.711 -0.961 0.207 1.00 0.00 H new ATOM 0 HB2 TRP A 30 14.348 -0.371 2.861 1.00 0.00 H new ATOM 0 HB3 TRP A 30 13.744 0.132 1.294 1.00 0.00 H new ATOM 0 HD1 TRP A 30 14.410 -3.121 3.255 1.00 0.00 H new ATOM 0 HE1 TRP A 30 12.824 -4.940 2.482 1.00 0.00 H new ATOM 0 HE3 TRP A 30 12.205 -0.522 -0.439 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 10.868 -5.225 0.481 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 10.455 -1.616 -1.802 1.00 0.00 H new ATOM 0 HH2 TRP A 30 9.811 -3.946 -1.373 1.00 0.00 H new ATOM 255 N GLU A 31 16.433 1.418 0.266 1.00 0.00 N ATOM 256 CA GLU A 31 16.957 2.793 0.153 1.00 0.00 C ATOM 257 C GLU A 31 15.919 3.713 -0.501 1.00 0.00 C ATOM 258 O GLU A 31 15.157 3.281 -1.370 1.00 0.00 O ATOM 259 CB GLU A 31 18.248 2.801 -0.674 1.00 0.00 C ATOM 260 CG GLU A 31 19.384 2.064 0.033 1.00 0.00 C ATOM 261 CD GLU A 31 20.673 2.021 -0.794 1.00 0.00 C ATOM 262 OE1 GLU A 31 20.595 1.648 -1.989 1.00 0.00 O ATOM 263 OE2 GLU A 31 21.721 2.352 -0.202 1.00 0.00 O ATOM 0 H GLU A 31 16.158 1.022 -0.633 1.00 0.00 H new ATOM 0 HA GLU A 31 17.171 3.161 1.156 1.00 0.00 H new ATOM 0 HB2 GLU A 31 18.061 2.336 -1.642 1.00 0.00 H new ATOM 0 HB3 GLU A 31 18.549 3.831 -0.867 1.00 0.00 H new ATOM 0 HG2 GLU A 31 19.587 2.550 0.987 1.00 0.00 H new ATOM 0 HG3 GLU A 31 19.067 1.045 0.255 1.00 0.00 H new ATOM 265 N LYS A 32 15.928 4.976 -0.107 1.00 0.00 N ATOM 266 CA LYS A 32 14.949 5.975 -0.568 1.00 0.00 C ATOM 267 C LYS A 32 14.944 6.197 -2.089 1.00 0.00 C ATOM 268 O LYS A 32 15.969 6.475 -2.710 1.00 0.00 O ATOM 269 CB LYS A 32 15.122 7.307 0.155 1.00 0.00 C ATOM 270 CG LYS A 32 14.485 7.263 1.538 1.00 0.00 C ATOM 271 CD LYS A 32 14.675 8.570 2.305 1.00 0.00 C ATOM 272 CE LYS A 32 14.057 8.460 3.703 1.00 0.00 C ATOM 273 NZ LYS A 32 14.194 9.738 4.410 1.00 0.00 N ATOM 0 H LYS A 32 16.616 5.350 0.547 1.00 0.00 H new ATOM 0 HA LYS A 32 13.978 5.550 -0.314 1.00 0.00 H new ATOM 0 HB2 LYS A 32 16.183 7.540 0.246 1.00 0.00 H new ATOM 0 HB3 LYS A 32 14.669 8.106 -0.433 1.00 0.00 H new ATOM 0 HG2 LYS A 32 13.420 7.054 1.439 1.00 0.00 H new ATOM 0 HG3 LYS A 32 14.919 6.442 2.110 1.00 0.00 H new ATOM 0 HD2 LYS A 32 15.737 8.801 2.386 1.00 0.00 H new ATOM 0 HD3 LYS A 32 14.211 9.391 1.758 1.00 0.00 H new ATOM 0 HE2 LYS A 32 13.004 8.189 3.625 1.00 0.00 H new ATOM 0 HE3 LYS A 32 14.549 7.668 4.267 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 13.773 9.657 5.358 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 15.202 9.980 4.498 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 13.704 10.484 3.876 1.00 0.00 H new ATOM 278 N CYS A 33 13.750 5.983 -2.646 1.00 0.00 N ATOM 279 CA CYS A 33 13.450 6.239 -4.055 1.00 0.00 C ATOM 280 C CYS A 33 12.527 7.435 -4.269 1.00 0.00 C ATOM 281 O CYS A 33 12.468 8.009 -5.352 1.00 0.00 O ATOM 282 CB CYS A 33 12.899 4.976 -4.719 1.00 0.00 C ATOM 283 SG CYS A 33 11.235 4.450 -4.156 1.00 0.00 S ATOM 0 H CYS A 33 12.953 5.622 -2.122 1.00 0.00 H new ATOM 0 HA CYS A 33 14.391 6.507 -4.536 1.00 0.00 H new ATOM 0 HB2 CYS A 33 12.864 5.138 -5.796 1.00 0.00 H new ATOM 0 HB3 CYS A 33 13.598 4.159 -4.542 1.00 0.00 H new ATOM 285 N ALA A 34 11.634 7.643 -3.303 1.00 0.00 N ATOM 286 CA ALA A 34 10.859 8.878 -3.119 1.00 0.00 C ATOM 287 C ALA A 34 10.972 9.278 -1.645 1.00 0.00 C ATOM 288 O ALA A 34 10.477 8.596 -0.740 1.00 0.00 O ATOM 289 CB ALA A 34 9.407 8.697 -3.560 1.00 0.00 C ATOM 0 H ALA A 34 11.420 6.935 -2.601 1.00 0.00 H new ATOM 0 HA ALA A 34 11.258 9.675 -3.746 1.00 0.00 H new ATOM 0 HB1 ALA A 34 8.862 9.629 -3.410 1.00 0.00 H new ATOM 0 HB2 ALA A 34 9.378 8.425 -4.615 1.00 0.00 H new ATOM 0 HB3 ALA A 34 8.943 7.907 -2.969 1.00 0.00 H new ATOM 291 N SER A 35 11.760 10.329 -1.450 1.00 0.00 N ATOM 292 CA SER A 35 12.226 10.822 -0.143 1.00 0.00 C ATOM 293 C SER A 35 11.137 10.986 0.915 1.00 0.00 C ATOM 294 O SER A 35 11.177 10.348 1.967 1.00 0.00 O ATOM 295 CB SER A 35 12.977 12.139 -0.353 1.00 0.00 C ATOM 296 OG SER A 35 12.160 13.008 -1.142 1.00 0.00 O ATOM 0 H SER A 35 12.111 10.890 -2.226 1.00 0.00 H new ATOM 0 HA SER A 35 12.882 10.051 0.261 1.00 0.00 H new ATOM 0 HB2 SER A 35 13.205 12.602 0.607 1.00 0.00 H new ATOM 0 HB3 SER A 35 13.928 11.957 -0.853 1.00 0.00 H new ATOM 0 HG SER A 35 12.628 13.857 -1.284 1.00 0.00 H new ATOM 299 N TYR A 36 10.167 11.847 0.610 1.00 0.00 N ATOM 300 CA TYR A 36 9.001 12.106 1.472 1.00 0.00 C ATOM 301 C TYR A 36 7.729 11.549 0.827 1.00 0.00 C ATOM 302 O TYR A 36 7.471 11.729 -0.356 1.00 0.00 O ATOM 303 CB TYR A 36 8.865 13.609 1.728 1.00 0.00 C ATOM 304 CG TYR A 36 7.769 13.928 2.746 1.00 0.00 C ATOM 305 CD1 TYR A 36 8.023 13.685 4.092 1.00 0.00 C ATOM 306 CD2 TYR A 36 6.516 14.321 2.287 1.00 0.00 C ATOM 307 CE1 TYR A 36 6.977 13.798 5.000 1.00 0.00 C ATOM 308 CE2 TYR A 36 5.476 14.424 3.202 1.00 0.00 C ATOM 309 CZ TYR A 36 5.715 14.148 4.544 1.00 0.00 C ATOM 310 OH TYR A 36 4.670 14.129 5.404 1.00 0.00 O ATOM 0 H TYR A 36 10.163 12.394 -0.251 1.00 0.00 H new ATOM 0 HA TYR A 36 9.147 11.602 2.428 1.00 0.00 H new ATOM 0 HB2 TYR A 36 9.816 14.002 2.087 1.00 0.00 H new ATOM 0 HB3 TYR A 36 8.644 14.117 0.789 1.00 0.00 H new ATOM 0 HD1 TYR A 36 9.014 13.414 4.425 1.00 0.00 H new ATOM 0 HD2 TYR A 36 6.355 14.541 1.242 1.00 0.00 H new ATOM 0 HE1 TYR A 36 7.145 13.615 6.051 1.00 0.00 H new ATOM 0 HE2 TYR A 36 4.489 14.716 2.874 1.00 0.00 H new ATOM 0 HH TYR A 36 3.854 14.400 4.934 1.00 0.00 H new ATOM 313 N TYR A 37 7.043 10.756 1.646 1.00 0.00 N ATOM 314 CA TYR A 37 5.703 10.240 1.339 1.00 0.00 C ATOM 315 C TYR A 37 4.740 10.724 2.421 1.00 0.00 C ATOM 316 O TYR A 37 3.920 11.613 2.183 1.00 0.00 O ATOM 317 CB TYR A 37 5.766 8.708 1.232 1.00 0.00 C ATOM 318 CG TYR A 37 4.588 8.130 0.446 1.00 0.00 C ATOM 319 CD1 TYR A 37 4.724 7.956 -0.917 1.00 0.00 C ATOM 320 CD2 TYR A 37 3.448 7.720 1.140 1.00 0.00 C ATOM 321 CE1 TYR A 37 3.704 7.322 -1.624 1.00 0.00 C ATOM 322 CE2 TYR A 37 2.428 7.086 0.432 1.00 0.00 C ATOM 323 CZ TYR A 37 2.583 6.901 -0.935 1.00 0.00 C ATOM 324 OH TYR A 37 1.629 6.203 -1.613 1.00 0.00 O ATOM 0 H TYR A 37 7.401 10.448 2.550 1.00 0.00 H new ATOM 0 HA TYR A 37 5.338 10.611 0.381 1.00 0.00 H new ATOM 0 HB2 TYR A 37 6.699 8.418 0.749 1.00 0.00 H new ATOM 0 HB3 TYR A 37 5.778 8.277 2.233 1.00 0.00 H new ATOM 0 HD1 TYR A 37 5.609 8.306 -1.428 1.00 0.00 H new ATOM 0 HD2 TYR A 37 3.358 7.890 2.203 1.00 0.00 H new ATOM 0 HE1 TYR A 37 3.788 7.163 -2.689 1.00 0.00 H new ATOM 0 HE2 TYR A 37 1.536 6.746 0.937 1.00 0.00 H new ATOM 0 HH TYR A 37 0.898 5.970 -1.003 1.00 0.00 H new ATOM 327 N THR A 38 4.866 10.160 3.620 1.00 0.00 N ATOM 328 CA THR A 38 4.251 10.664 4.851 1.00 0.00 C ATOM 329 C THR A 38 5.314 10.747 5.947 1.00 0.00 C ATOM 330 O THR A 38 6.277 9.981 5.952 1.00 0.00 O ATOM 331 CB THR A 38 3.087 9.827 5.401 1.00 0.00 C ATOM 332 OG1 THR A 38 3.563 8.635 6.043 1.00 0.00 O ATOM 333 CG2 THR A 38 2.017 9.518 4.354 1.00 0.00 C ATOM 0 H THR A 38 5.415 9.314 3.769 1.00 0.00 H new ATOM 0 HA THR A 38 3.836 11.634 4.578 1.00 0.00 H new ATOM 0 HB THR A 38 2.595 10.443 6.154 1.00 0.00 H new ATOM 0 HG1 THR A 38 4.339 8.288 5.555 1.00 0.00 H new ATOM 0 HG21 THR A 38 1.224 8.924 4.808 1.00 0.00 H new ATOM 0 HG22 THR A 38 1.600 10.451 3.974 1.00 0.00 H new ATOM 0 HG23 THR A 38 2.463 8.959 3.532 1.00 0.00 H new ATOM 336 N ILE A 39 5.086 11.675 6.875 1.00 0.00 N ATOM 337 CA ILE A 39 5.886 11.872 8.084 1.00 0.00 C ATOM 338 C ILE A 39 6.269 10.606 8.858 1.00 0.00 C ATOM 339 O ILE A 39 7.375 10.534 9.402 1.00 0.00 O ATOM 340 CB ILE A 39 5.211 12.936 8.951 1.00 0.00 C ATOM 341 CG1 ILE A 39 6.132 13.477 10.046 1.00 0.00 C ATOM 342 CG2 ILE A 39 3.879 12.489 9.552 1.00 0.00 C ATOM 343 CD1 ILE A 39 7.263 14.345 9.485 1.00 0.00 C ATOM 0 H ILE A 39 4.311 12.334 6.804 1.00 0.00 H new ATOM 0 HA ILE A 39 6.865 12.224 7.758 1.00 0.00 H new ATOM 0 HB ILE A 39 4.991 13.748 8.257 1.00 0.00 H new ATOM 0 HG12 ILE A 39 5.545 14.063 10.753 1.00 0.00 H new ATOM 0 HG13 ILE A 39 6.560 12.643 10.601 1.00 0.00 H new ATOM 0 HG21 ILE A 39 3.462 13.297 10.153 1.00 0.00 H new ATOM 0 HG22 ILE A 39 3.184 12.237 8.751 1.00 0.00 H new ATOM 0 HG23 ILE A 39 4.039 11.614 10.181 1.00 0.00 H new ATOM 0 HD11 ILE A 39 7.887 14.703 10.304 1.00 0.00 H new ATOM 0 HD12 ILE A 39 7.869 13.754 8.799 1.00 0.00 H new ATOM 0 HD13 ILE A 39 6.839 15.196 8.953 1.00 0.00 H new ATOM 345 N ILE A 40 5.414 9.590 8.813 1.00 0.00 N ATOM 346 CA ILE A 40 5.653 8.323 9.526 1.00 0.00 C ATOM 347 C ILE A 40 6.044 7.127 8.654 1.00 0.00 C ATOM 348 O ILE A 40 6.274 6.035 9.166 1.00 0.00 O ATOM 349 CB ILE A 40 4.474 7.980 10.445 1.00 0.00 C ATOM 350 CG1 ILE A 40 3.094 8.030 9.792 1.00 0.00 C ATOM 351 CG2 ILE A 40 4.522 8.840 11.711 1.00 0.00 C ATOM 352 CD1 ILE A 40 2.763 6.808 8.929 1.00 0.00 C ATOM 0 H ILE A 40 4.540 9.612 8.288 1.00 0.00 H new ATOM 0 HA ILE A 40 6.543 8.514 10.125 1.00 0.00 H new ATOM 0 HB ILE A 40 4.607 6.929 10.702 1.00 0.00 H new ATOM 0 HG12 ILE A 40 2.339 8.125 10.572 1.00 0.00 H new ATOM 0 HG13 ILE A 40 3.029 8.926 9.174 1.00 0.00 H new ATOM 0 HG21 ILE A 40 3.680 8.587 12.355 1.00 0.00 H new ATOM 0 HG22 ILE A 40 5.455 8.653 12.243 1.00 0.00 H new ATOM 0 HG23 ILE A 40 4.466 9.894 11.437 1.00 0.00 H new ATOM 0 HD11 ILE A 40 1.766 6.923 8.503 1.00 0.00 H new ATOM 0 HD12 ILE A 40 3.494 6.722 8.125 1.00 0.00 H new ATOM 0 HD13 ILE A 40 2.793 5.909 9.545 1.00 0.00 H new ATOM 354 N ALA A 41 6.181 7.376 7.355 1.00 0.00 N ATOM 355 CA ALA A 41 6.437 6.347 6.330 1.00 0.00 C ATOM 356 C ALA A 41 6.836 6.962 4.982 1.00 0.00 C ATOM 357 O ALA A 41 6.058 7.666 4.340 1.00 0.00 O ATOM 358 CB ALA A 41 5.232 5.425 6.159 1.00 0.00 C ATOM 0 H ALA A 41 6.117 8.318 6.968 1.00 0.00 H new ATOM 0 HA ALA A 41 7.280 5.754 6.684 1.00 0.00 H new ATOM 0 HB1 ALA A 41 5.451 4.677 5.397 1.00 0.00 H new ATOM 0 HB2 ALA A 41 5.018 4.927 7.105 1.00 0.00 H new ATOM 0 HB3 ALA A 41 4.366 6.011 5.853 1.00 0.00 H new ATOM 360 N ASP A 42 8.033 6.595 4.558 1.00 0.00 N ATOM 361 CA ASP A 42 8.680 7.069 3.321 1.00 0.00 C ATOM 362 C ASP A 42 8.906 5.959 2.295 1.00 0.00 C ATOM 363 O ASP A 42 9.012 4.777 2.632 1.00 0.00 O ATOM 364 CB ASP A 42 9.989 7.799 3.665 1.00 0.00 C ATOM 365 CG ASP A 42 9.749 9.161 4.300 1.00 0.00 C ATOM 366 OD1 ASP A 42 8.755 9.818 3.928 1.00 0.00 O ATOM 367 OD2 ASP A 42 10.596 9.550 5.128 1.00 0.00 O ATOM 0 H ASP A 42 8.612 5.935 5.076 1.00 0.00 H new ATOM 0 HA ASP A 42 7.995 7.769 2.843 1.00 0.00 H new ATOM 0 HB2 ASP A 42 10.576 7.183 4.346 1.00 0.00 H new ATOM 0 HB3 ASP A 42 10.580 7.924 2.758 1.00 0.00 H new ATOM 369 N CYS A 43 9.041 6.377 1.040 1.00 0.00 N ATOM 370 CA CYS A 43 9.039 5.466 -0.119 1.00 0.00 C ATOM 371 C CYS A 43 10.443 5.037 -0.545 1.00 0.00 C ATOM 372 O CYS A 43 11.210 5.747 -1.197 1.00 0.00 O ATOM 373 CB CYS A 43 8.229 6.150 -1.224 1.00 0.00 C ATOM 374 SG CYS A 43 8.187 5.270 -2.825 1.00 0.00 S ATOM 0 H CYS A 43 9.156 7.359 0.789 1.00 0.00 H new ATOM 0 HA CYS A 43 8.567 4.518 0.140 1.00 0.00 H new ATOM 0 HB2 CYS A 43 7.205 6.280 -0.873 1.00 0.00 H new ATOM 0 HB3 CYS A 43 8.639 7.147 -1.387 1.00 0.00 H new ATOM 376 N CYS A 44 10.662 3.752 -0.276 1.00 0.00 N ATOM 377 CA CYS A 44 11.952 3.066 -0.406 1.00 0.00 C ATOM 378 C CYS A 44 11.873 1.911 -1.407 1.00 0.00 C ATOM 379 O CYS A 44 10.866 1.219 -1.509 1.00 0.00 O ATOM 380 CB CYS A 44 12.351 2.526 0.973 1.00 0.00 C ATOM 381 SG CYS A 44 12.336 3.780 2.306 1.00 0.00 S ATOM 0 H CYS A 44 9.920 3.134 0.051 1.00 0.00 H new ATOM 0 HA CYS A 44 12.695 3.773 -0.775 1.00 0.00 H new ATOM 0 HB2 CYS A 44 11.673 1.717 1.244 1.00 0.00 H new ATOM 0 HB3 CYS A 44 13.350 2.095 0.906 1.00 0.00 H new ATOM 383 N ARG A 45 12.996 1.724 -2.103 1.00 0.00 N ATOM 384 CA ARG A 45 13.223 0.702 -3.133 1.00 0.00 C ATOM 385 C ARG A 45 14.239 -0.316 -2.609 1.00 0.00 C ATOM 386 O ARG A 45 15.202 0.057 -1.934 1.00 0.00 O ATOM 387 CB ARG A 45 13.816 1.407 -4.357 1.00 0.00 C ATOM 388 CG ARG A 45 13.741 0.569 -5.635 1.00 0.00 C ATOM 389 CD ARG A 45 14.321 1.351 -6.822 1.00 0.00 C ATOM 390 NE ARG A 45 14.057 0.585 -8.048 1.00 0.00 N ATOM 391 CZ ARG A 45 14.907 0.295 -9.034 1.00 0.00 C ATOM 392 NH1 ARG A 45 16.205 0.629 -8.993 1.00 0.00 N ATOM 393 NH2 ARG A 45 14.487 -0.428 -10.083 1.00 0.00 N ATOM 0 H ARG A 45 13.817 2.312 -1.957 1.00 0.00 H new ATOM 0 HA ARG A 45 12.293 0.193 -3.387 1.00 0.00 H new ATOM 0 HB2 ARG A 45 13.289 2.348 -4.516 1.00 0.00 H new ATOM 0 HB3 ARG A 45 14.858 1.656 -4.155 1.00 0.00 H new ATOM 0 HG2 ARG A 45 14.292 -0.362 -5.500 1.00 0.00 H new ATOM 0 HG3 ARG A 45 12.705 0.299 -5.840 1.00 0.00 H new ATOM 0 HD2 ARG A 45 13.865 2.339 -6.885 1.00 0.00 H new ATOM 0 HD3 ARG A 45 15.393 1.502 -6.691 1.00 0.00 H new ATOM 0 HE ARG A 45 13.107 0.232 -8.159 1.00 0.00 H new ATOM 0 HH11 ARG A 45 16.579 1.125 -8.184 1.00 0.00 H new ATOM 0 HH12 ARG A 45 16.819 0.387 -9.771 1.00 0.00 H new ATOM 0 HH21 ARG A 45 13.521 -0.753 -10.124 1.00 0.00 H new ATOM 0 HH22 ARG A 45 15.133 -0.652 -10.839 1.00 0.00 H new ATOM 400 N LYS A 46 14.024 -1.574 -2.971 1.00 0.00 N ATOM 401 CA LYS A 46 14.904 -2.678 -2.578 1.00 0.00 C ATOM 402 C LYS A 46 16.182 -2.687 -3.416 1.00 0.00 C ATOM 403 O LYS A 46 16.246 -3.202 -4.527 1.00 0.00 O ATOM 404 CB LYS A 46 14.145 -4.010 -2.669 1.00 0.00 C ATOM 405 CG LYS A 46 14.905 -5.200 -2.079 1.00 0.00 C ATOM 406 CD LYS A 46 15.118 -5.064 -0.569 1.00 0.00 C ATOM 407 CE LYS A 46 15.835 -6.280 0.011 1.00 0.00 C ATOM 408 NZ LYS A 46 15.984 -6.120 1.463 1.00 0.00 N ATOM 0 H LYS A 46 13.233 -1.863 -3.547 1.00 0.00 H new ATOM 0 HA LYS A 46 15.210 -2.536 -1.541 1.00 0.00 H new ATOM 0 HB2 LYS A 46 13.191 -3.909 -2.152 1.00 0.00 H new ATOM 0 HB3 LYS A 46 13.920 -4.218 -3.715 1.00 0.00 H new ATOM 0 HG2 LYS A 46 14.354 -6.118 -2.285 1.00 0.00 H new ATOM 0 HG3 LYS A 46 15.872 -5.291 -2.573 1.00 0.00 H new ATOM 0 HD2 LYS A 46 15.700 -4.166 -0.363 1.00 0.00 H new ATOM 0 HD3 LYS A 46 14.154 -4.940 -0.075 1.00 0.00 H new ATOM 0 HE2 LYS A 46 15.271 -7.186 -0.209 1.00 0.00 H new ATOM 0 HE3 LYS A 46 16.814 -6.393 -0.455 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 16.886 -6.538 1.768 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 15.973 -5.108 1.704 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 15.199 -6.600 1.948 1.00 0.00 H new