USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 222 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 MET CE :methyl -137:sc=-0.00541 (180deg=-1.26) USER MOD Single : A 12 LYS NZ :NH3+ -156:sc= -0.0405 (180deg=-0.807) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 35:sc= 0.412 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 SER OG : rot -154:sc= 0.536 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00544) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -5.566 10.052 0.489 1.00 0.00 N ATOM 2 CA GLY A 1 -4.883 10.985 1.432 1.00 0.00 C ATOM 3 C GLY A 1 -3.651 10.302 2.034 1.00 0.00 C ATOM 4 O GLY A 1 -2.687 10.026 1.346 1.00 0.00 O ATOM 0 H1 GLY A 1 -6.402 10.519 0.083 1.00 0.00 H new ATOM 0 H2 GLY A 1 -4.911 9.789 -0.275 1.00 0.00 H new ATOM 0 H3 GLY A 1 -5.862 9.197 1.001 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -4.587 11.894 0.908 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -5.569 11.283 2.225 1.00 0.00 H new ATOM 10 N CYS A 2 -3.679 10.030 3.316 1.00 0.00 N ATOM 11 CA CYS A 2 -2.513 9.367 3.975 1.00 0.00 C ATOM 12 C CYS A 2 -2.942 8.021 4.575 1.00 0.00 C ATOM 13 O CYS A 2 -3.687 7.969 5.538 1.00 0.00 O ATOM 14 CB CYS A 2 -2.076 10.344 5.075 1.00 0.00 C ATOM 15 SG CYS A 2 -1.127 9.469 6.345 1.00 0.00 S ATOM 0 H CYS A 2 -4.462 10.240 3.935 1.00 0.00 H new ATOM 0 HA CYS A 2 -1.703 9.154 3.278 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.472 11.142 4.644 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -2.951 10.814 5.523 1.00 0.00 H new ATOM 20 N GLY A 3 -2.478 6.931 4.011 1.00 0.00 N ATOM 21 CA GLY A 3 -2.854 5.588 4.545 1.00 0.00 C ATOM 22 C GLY A 3 -1.605 4.708 4.635 1.00 0.00 C ATOM 23 O GLY A 3 -0.804 4.667 3.723 1.00 0.00 O ATOM 0 H GLY A 3 -1.855 6.916 3.204 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -3.311 5.691 5.529 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -3.595 5.121 3.896 1.00 0.00 H new ATOM 27 N GLY A 4 -1.433 4.005 5.727 1.00 0.00 N ATOM 28 CA GLY A 4 -0.230 3.128 5.872 1.00 0.00 C ATOM 29 C GLY A 4 -0.564 1.910 6.740 1.00 0.00 C ATOM 30 O GLY A 4 -1.504 1.925 7.513 1.00 0.00 O ATOM 0 H GLY A 4 -2.072 4.000 6.522 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.111 2.801 4.890 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.587 3.691 6.322 1.00 0.00 H new ATOM 34 N LEU A 5 0.214 0.857 6.616 1.00 0.00 N ATOM 35 CA LEU A 5 -0.017 -0.387 7.424 1.00 0.00 C ATOM 36 C LEU A 5 -1.437 -0.934 7.204 1.00 0.00 C ATOM 37 O LEU A 5 -2.345 -0.667 7.973 1.00 0.00 O ATOM 38 CB LEU A 5 0.196 0.028 8.888 1.00 0.00 C ATOM 39 CG LEU A 5 1.387 -0.736 9.483 1.00 0.00 C ATOM 40 CD1 LEU A 5 1.153 -2.246 9.363 1.00 0.00 C ATOM 41 CD2 LEU A 5 2.667 -0.358 8.732 1.00 0.00 C ATOM 0 H LEU A 5 1.010 0.807 5.980 1.00 0.00 H new ATOM 0 HA LEU A 5 0.663 -1.187 7.132 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.376 1.101 8.948 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -0.704 -0.177 9.467 1.00 0.00 H new ATOM 0 HG LEU A 5 1.489 -0.471 10.535 1.00 0.00 H new ATOM 0 HD11 LEU A 5 2.003 -2.781 9.787 1.00 0.00 H new ATOM 0 HD12 LEU A 5 0.246 -2.518 9.904 1.00 0.00 H new ATOM 0 HD13 LEU A 5 1.043 -2.515 8.312 1.00 0.00 H new ATOM 0 HD21 LEU A 5 3.511 -0.901 9.156 1.00 0.00 H new ATOM 0 HD22 LEU A 5 2.561 -0.617 7.679 1.00 0.00 H new ATOM 0 HD23 LEU A 5 2.841 0.714 8.826 1.00 0.00 H new ATOM 53 N MET A 6 -1.626 -1.699 6.153 1.00 0.00 N ATOM 54 CA MET A 6 -2.970 -2.284 5.845 1.00 0.00 C ATOM 55 C MET A 6 -4.028 -1.179 5.728 1.00 0.00 C ATOM 56 O MET A 6 -5.175 -1.363 6.093 1.00 0.00 O ATOM 57 CB MET A 6 -3.286 -3.231 7.011 1.00 0.00 C ATOM 58 CG MET A 6 -2.799 -4.642 6.671 1.00 0.00 C ATOM 59 SD MET A 6 -3.675 -5.847 7.699 1.00 0.00 S ATOM 60 CE MET A 6 -5.047 -6.161 6.562 1.00 0.00 C ATOM 0 H MET A 6 -0.894 -1.946 5.487 1.00 0.00 H new ATOM 0 HA MET A 6 -2.972 -2.813 4.892 1.00 0.00 H new ATOM 0 HB2 MET A 6 -2.802 -2.878 7.922 1.00 0.00 H new ATOM 0 HB3 MET A 6 -4.359 -3.242 7.204 1.00 0.00 H new ATOM 0 HG2 MET A 6 -2.973 -4.854 5.616 1.00 0.00 H new ATOM 0 HG3 MET A 6 -1.725 -4.718 6.839 1.00 0.00 H new ATOM 0 HE1 MET A 6 -5.982 -6.193 7.121 1.00 0.00 H new ATOM 0 HE2 MET A 6 -5.094 -5.364 5.820 1.00 0.00 H new ATOM 0 HE3 MET A 6 -4.892 -7.116 6.059 1.00 0.00 H new ATOM 70 N ALA A 7 -3.650 -0.035 5.213 1.00 0.00 N ATOM 71 CA ALA A 7 -4.633 1.083 5.062 1.00 0.00 C ATOM 72 C ALA A 7 -5.440 0.897 3.775 1.00 0.00 C ATOM 73 O ALA A 7 -4.931 0.418 2.785 1.00 0.00 O ATOM 74 CB ALA A 7 -3.791 2.357 4.987 1.00 0.00 C ATOM 0 H ALA A 7 -2.705 0.173 4.891 1.00 0.00 H new ATOM 0 HA ALA A 7 -5.344 1.120 5.887 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -4.447 3.220 4.875 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -3.206 2.461 5.901 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -3.119 2.299 4.131 1.00 0.00 H new ATOM 80 N GLY A 8 -6.694 1.269 3.784 1.00 0.00 N ATOM 81 CA GLY A 8 -7.532 1.105 2.558 1.00 0.00 C ATOM 82 C GLY A 8 -6.961 1.948 1.415 1.00 0.00 C ATOM 83 O GLY A 8 -6.841 3.154 1.520 1.00 0.00 O ATOM 0 H GLY A 8 -7.174 1.679 4.586 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.562 0.055 2.266 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -8.558 1.408 2.766 1.00 0.00 H new ATOM 87 N CYS A 9 -6.610 1.315 0.322 1.00 0.00 N ATOM 88 CA CYS A 9 -6.045 2.062 -0.841 1.00 0.00 C ATOM 89 C CYS A 9 -7.043 2.059 -2.005 1.00 0.00 C ATOM 90 O CYS A 9 -7.495 3.099 -2.446 1.00 0.00 O ATOM 91 CB CYS A 9 -4.767 1.303 -1.215 1.00 0.00 C ATOM 92 SG CYS A 9 -4.382 1.589 -2.959 1.00 0.00 S ATOM 0 H CYS A 9 -6.692 0.307 0.187 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.840 3.107 -0.606 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.938 1.635 -0.590 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -4.898 0.237 -1.031 1.00 0.00 H new ATOM 97 N ASP A 10 -7.381 0.891 -2.501 1.00 0.00 N ATOM 98 CA ASP A 10 -8.348 0.781 -3.643 1.00 0.00 C ATOM 99 C ASP A 10 -7.822 1.539 -4.872 1.00 0.00 C ATOM 100 O ASP A 10 -8.255 2.636 -5.174 1.00 0.00 O ATOM 101 CB ASP A 10 -9.655 1.401 -3.133 1.00 0.00 C ATOM 102 CG ASP A 10 -10.841 0.745 -3.845 1.00 0.00 C ATOM 103 OD1 ASP A 10 -11.180 1.198 -4.927 1.00 0.00 O ATOM 104 OD2 ASP A 10 -11.388 -0.197 -3.298 1.00 0.00 O ATOM 0 H ASP A 10 -7.024 -0.001 -2.159 1.00 0.00 H new ATOM 0 HA ASP A 10 -8.491 -0.253 -3.956 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -9.741 1.261 -2.055 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -9.656 2.476 -3.316 1.00 0.00 H new ATOM 109 N GLY A 11 -6.889 0.955 -5.581 1.00 0.00 N ATOM 110 CA GLY A 11 -6.325 1.623 -6.788 1.00 0.00 C ATOM 111 C GLY A 11 -4.852 1.243 -6.927 1.00 0.00 C ATOM 112 O GLY A 11 -4.058 1.484 -6.037 1.00 0.00 O ATOM 0 H GLY A 11 -6.493 0.039 -5.372 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -6.877 1.320 -7.678 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.428 2.705 -6.702 1.00 0.00 H new ATOM 116 N LYS A 12 -4.478 0.656 -8.038 1.00 0.00 N ATOM 117 CA LYS A 12 -3.045 0.262 -8.236 1.00 0.00 C ATOM 118 C LYS A 12 -2.139 1.505 -8.318 1.00 0.00 C ATOM 119 O LYS A 12 -0.930 1.401 -8.231 1.00 0.00 O ATOM 120 CB LYS A 12 -3.016 -0.521 -9.556 1.00 0.00 C ATOM 121 CG LYS A 12 -3.141 0.440 -10.745 1.00 0.00 C ATOM 122 CD LYS A 12 -4.234 -0.055 -11.695 1.00 0.00 C ATOM 123 CE LYS A 12 -4.351 0.900 -12.890 1.00 0.00 C ATOM 124 NZ LYS A 12 -4.877 2.179 -12.326 1.00 0.00 N ATOM 0 H LYS A 12 -5.100 0.433 -8.815 1.00 0.00 H new ATOM 0 HA LYS A 12 -2.673 -0.335 -7.403 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -2.087 -1.086 -9.632 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -3.831 -1.244 -9.576 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -3.380 1.443 -10.391 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -2.190 0.507 -11.273 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -3.999 -1.061 -12.043 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -5.187 -0.114 -11.169 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -3.383 1.050 -13.369 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -5.023 0.499 -13.649 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -5.356 2.718 -13.075 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -5.553 1.970 -11.563 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -4.089 2.741 -11.946 1.00 0.00 H new ATOM 138 N SER A 13 -2.714 2.677 -8.482 1.00 0.00 N ATOM 139 CA SER A 13 -1.888 3.921 -8.568 1.00 0.00 C ATOM 140 C SER A 13 -2.088 4.807 -7.325 1.00 0.00 C ATOM 141 O SER A 13 -1.535 5.889 -7.237 1.00 0.00 O ATOM 142 CB SER A 13 -2.386 4.638 -9.826 1.00 0.00 C ATOM 143 OG SER A 13 -3.669 5.202 -9.578 1.00 0.00 O ATOM 0 H SER A 13 -3.721 2.822 -8.560 1.00 0.00 H new ATOM 0 HA SER A 13 -0.822 3.697 -8.614 1.00 0.00 H new ATOM 0 HB2 SER A 13 -1.683 5.420 -10.113 1.00 0.00 H new ATOM 0 HB3 SER A 13 -2.441 3.937 -10.659 1.00 0.00 H new ATOM 0 HG SER A 13 -3.985 5.662 -10.383 1.00 0.00 H new ATOM 149 N THR A 14 -2.867 4.362 -6.364 1.00 0.00 N ATOM 150 CA THR A 14 -3.093 5.182 -5.134 1.00 0.00 C ATOM 151 C THR A 14 -1.792 5.298 -4.329 1.00 0.00 C ATOM 152 O THR A 14 -1.059 4.337 -4.175 1.00 0.00 O ATOM 153 CB THR A 14 -4.161 4.418 -4.337 1.00 0.00 C ATOM 154 OG1 THR A 14 -5.446 4.709 -4.871 1.00 0.00 O ATOM 155 CG2 THR A 14 -4.116 4.831 -2.862 1.00 0.00 C ATOM 0 H THR A 14 -3.355 3.466 -6.381 1.00 0.00 H new ATOM 0 HA THR A 14 -3.411 6.198 -5.366 1.00 0.00 H new ATOM 0 HB THR A 14 -3.964 3.349 -4.412 1.00 0.00 H new ATOM 0 HG1 THR A 14 -6.129 4.221 -4.365 1.00 0.00 H new ATOM 0 HG21 THR A 14 -4.878 4.283 -2.307 1.00 0.00 H new ATOM 0 HG22 THR A 14 -3.133 4.603 -2.450 1.00 0.00 H new ATOM 0 HG23 THR A 14 -4.306 5.901 -2.778 1.00 0.00 H new ATOM 163 N PHE A 15 -1.505 6.467 -3.814 1.00 0.00 N ATOM 164 CA PHE A 15 -0.257 6.653 -3.017 1.00 0.00 C ATOM 165 C PHE A 15 -0.574 6.614 -1.516 1.00 0.00 C ATOM 166 O PHE A 15 -1.559 7.169 -1.064 1.00 0.00 O ATOM 167 CB PHE A 15 0.277 8.032 -3.427 1.00 0.00 C ATOM 168 CG PHE A 15 1.500 8.378 -2.603 1.00 0.00 C ATOM 169 CD1 PHE A 15 2.594 7.504 -2.563 1.00 0.00 C ATOM 170 CD2 PHE A 15 1.538 9.576 -1.879 1.00 0.00 C ATOM 171 CE1 PHE A 15 3.721 7.826 -1.798 1.00 0.00 C ATOM 172 CE2 PHE A 15 2.665 9.898 -1.114 1.00 0.00 C ATOM 173 CZ PHE A 15 3.757 9.023 -1.074 1.00 0.00 C ATOM 0 H PHE A 15 -2.083 7.302 -3.912 1.00 0.00 H new ATOM 0 HA PHE A 15 0.474 5.866 -3.203 1.00 0.00 H new ATOM 0 HB2 PHE A 15 0.530 8.033 -4.487 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -0.495 8.788 -3.283 1.00 0.00 H new ATOM 0 HD1 PHE A 15 2.568 6.581 -3.123 1.00 0.00 H new ATOM 0 HD2 PHE A 15 0.697 10.252 -1.911 1.00 0.00 H new ATOM 0 HE1 PHE A 15 4.563 7.150 -1.766 1.00 0.00 H new ATOM 0 HE2 PHE A 15 2.692 10.821 -0.555 1.00 0.00 H new ATOM 0 HZ PHE A 15 4.627 9.272 -0.484 1.00 0.00 H new ATOM 183 N CYS A 16 0.263 5.965 -0.747 1.00 0.00 N ATOM 184 CA CYS A 16 0.036 5.882 0.729 1.00 0.00 C ATOM 185 C CYS A 16 0.524 7.173 1.405 1.00 0.00 C ATOM 186 O CYS A 16 0.621 8.210 0.774 1.00 0.00 O ATOM 187 CB CYS A 16 0.865 4.676 1.187 1.00 0.00 C ATOM 188 SG CYS A 16 0.487 3.237 0.151 1.00 0.00 S ATOM 0 H CYS A 16 1.100 5.486 -1.080 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.017 5.768 0.988 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.928 4.910 1.126 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.648 4.450 2.231 1.00 0.00 H new ATOM 193 N CYS A 17 0.832 7.124 2.679 1.00 0.00 N ATOM 194 CA CYS A 17 1.313 8.356 3.378 1.00 0.00 C ATOM 195 C CYS A 17 2.793 8.608 3.057 1.00 0.00 C ATOM 196 O CYS A 17 3.131 9.534 2.343 1.00 0.00 O ATOM 197 CB CYS A 17 1.116 8.079 4.872 1.00 0.00 C ATOM 198 SG CYS A 17 0.791 9.636 5.734 1.00 0.00 S ATOM 0 H CYS A 17 0.771 6.289 3.262 1.00 0.00 H new ATOM 0 HA CYS A 17 0.769 9.246 3.062 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.285 7.389 5.019 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.004 7.601 5.285 1.00 0.00 H new ATOM 203 N SER A 18 3.671 7.787 3.576 1.00 0.00 N ATOM 204 CA SER A 18 5.134 7.962 3.309 1.00 0.00 C ATOM 205 C SER A 18 5.887 6.677 3.676 1.00 0.00 C ATOM 206 O SER A 18 5.806 6.197 4.792 1.00 0.00 O ATOM 207 CB SER A 18 5.578 9.124 4.204 1.00 0.00 C ATOM 208 OG SER A 18 5.203 8.862 5.551 1.00 0.00 O ATOM 0 H SER A 18 3.437 6.997 4.177 1.00 0.00 H new ATOM 0 HA SER A 18 5.340 8.168 2.259 1.00 0.00 H new ATOM 0 HB2 SER A 18 6.658 9.256 4.136 1.00 0.00 H new ATOM 0 HB3 SER A 18 5.121 10.053 3.863 1.00 0.00 H new ATOM 0 HG SER A 18 5.280 7.902 5.731 1.00 0.00 H new ATOM 214 N GLY A 19 6.605 6.108 2.739 1.00 0.00 N ATOM 215 CA GLY A 19 7.350 4.844 3.023 1.00 0.00 C ATOM 216 C GLY A 19 6.427 3.629 2.832 1.00 0.00 C ATOM 217 O GLY A 19 6.858 2.497 2.941 1.00 0.00 O ATOM 0 H GLY A 19 6.707 6.465 1.789 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.211 4.764 2.359 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.734 4.861 4.043 1.00 0.00 H new ATOM 221 N TYR A 20 5.163 3.852 2.545 1.00 0.00 N ATOM 222 CA TYR A 20 4.218 2.714 2.345 1.00 0.00 C ATOM 223 C TYR A 20 3.947 2.510 0.849 1.00 0.00 C ATOM 224 O TYR A 20 4.317 3.327 0.024 1.00 0.00 O ATOM 225 CB TYR A 20 2.931 3.131 3.065 1.00 0.00 C ATOM 226 CG TYR A 20 3.154 3.133 4.560 1.00 0.00 C ATOM 227 CD1 TYR A 20 3.513 1.951 5.219 1.00 0.00 C ATOM 228 CD2 TYR A 20 3.000 4.319 5.288 1.00 0.00 C ATOM 229 CE1 TYR A 20 3.719 1.955 6.602 1.00 0.00 C ATOM 230 CE2 TYR A 20 3.205 4.323 6.672 1.00 0.00 C ATOM 231 CZ TYR A 20 3.564 3.141 7.330 1.00 0.00 C ATOM 232 OH TYR A 20 3.766 3.144 8.695 1.00 0.00 O ATOM 0 H TYR A 20 4.749 4.778 2.441 1.00 0.00 H new ATOM 0 HA TYR A 20 4.617 1.776 2.731 1.00 0.00 H new ATOM 0 HB2 TYR A 20 2.624 4.123 2.733 1.00 0.00 H new ATOM 0 HB3 TYR A 20 2.123 2.445 2.810 1.00 0.00 H new ATOM 0 HD1 TYR A 20 3.631 1.035 4.659 1.00 0.00 H new ATOM 0 HD2 TYR A 20 2.723 5.231 4.781 1.00 0.00 H new ATOM 0 HE1 TYR A 20 3.998 1.043 7.109 1.00 0.00 H new ATOM 0 HE2 TYR A 20 3.086 5.238 7.233 1.00 0.00 H new ATOM 0 HH TYR A 20 3.619 4.047 9.045 1.00 0.00 H new ATOM 242 N ASN A 21 3.302 1.429 0.497 1.00 0.00 N ATOM 243 CA ASN A 21 2.999 1.162 -0.940 1.00 0.00 C ATOM 244 C ASN A 21 1.681 0.393 -1.062 1.00 0.00 C ATOM 245 O ASN A 21 1.473 -0.609 -0.401 1.00 0.00 O ATOM 246 CB ASN A 21 4.167 0.313 -1.446 1.00 0.00 C ATOM 247 CG ASN A 21 4.317 0.496 -2.958 1.00 0.00 C ATOM 248 OD1 ASN A 21 3.955 -0.375 -3.725 1.00 0.00 O ATOM 249 ND2 ASN A 21 4.838 1.599 -3.425 1.00 0.00 N ATOM 0 H ASN A 21 2.970 0.716 1.147 1.00 0.00 H new ATOM 0 HA ASN A 21 2.889 2.080 -1.517 1.00 0.00 H new ATOM 0 HB2 ASN A 21 5.088 0.605 -0.941 1.00 0.00 H new ATOM 0 HB3 ASN A 21 3.994 -0.737 -1.212 1.00 0.00 H new ATOM 0 HD21 ASN A 21 4.940 1.728 -4.432 1.00 0.00 H new ATOM 0 HD22 ASN A 21 5.142 2.331 -2.783 1.00 0.00 H new ATOM 256 N CYS A 22 0.788 0.858 -1.898 1.00 0.00 N ATOM 257 CA CYS A 22 -0.520 0.159 -2.062 1.00 0.00 C ATOM 258 C CYS A 22 -0.339 -1.149 -2.840 1.00 0.00 C ATOM 259 O CYS A 22 0.300 -1.183 -3.876 1.00 0.00 O ATOM 260 CB CYS A 22 -1.402 1.128 -2.852 1.00 0.00 C ATOM 261 SG CYS A 22 -2.911 0.274 -3.369 1.00 0.00 S ATOM 0 H CYS A 22 0.909 1.691 -2.474 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.960 -0.102 -1.100 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.652 1.994 -2.238 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.864 1.500 -3.724 1.00 0.00 H new ATOM 266 N SER A 23 -0.910 -2.220 -2.352 1.00 0.00 N ATOM 267 CA SER A 23 -0.791 -3.529 -3.061 1.00 0.00 C ATOM 268 C SER A 23 -2.023 -3.743 -3.949 1.00 0.00 C ATOM 269 O SER A 23 -3.140 -3.617 -3.487 1.00 0.00 O ATOM 270 CB SER A 23 -0.733 -4.586 -1.954 1.00 0.00 C ATOM 271 OG SER A 23 0.276 -4.233 -1.015 1.00 0.00 O ATOM 0 H SER A 23 -1.455 -2.244 -1.490 1.00 0.00 H new ATOM 0 HA SER A 23 0.088 -3.578 -3.704 1.00 0.00 H new ATOM 0 HB2 SER A 23 -1.699 -4.659 -1.455 1.00 0.00 H new ATOM 0 HB3 SER A 23 -0.520 -5.565 -2.382 1.00 0.00 H new ATOM 0 HG SER A 23 0.608 -5.042 -0.572 1.00 0.00 H new ATOM 277 N PRO A 24 -1.782 -4.057 -5.200 1.00 0.00 N ATOM 278 CA PRO A 24 -2.899 -4.287 -6.157 1.00 0.00 C ATOM 279 C PRO A 24 -3.628 -5.606 -5.847 1.00 0.00 C ATOM 280 O PRO A 24 -4.768 -5.794 -6.229 1.00 0.00 O ATOM 281 CB PRO A 24 -2.200 -4.353 -7.513 1.00 0.00 C ATOM 282 CG PRO A 24 -0.797 -4.768 -7.204 1.00 0.00 C ATOM 283 CD PRO A 24 -0.470 -4.228 -5.837 1.00 0.00 C ATOM 0 HA PRO A 24 -3.663 -3.511 -6.112 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -2.687 -5.070 -8.174 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -2.224 -3.387 -8.017 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -0.703 -5.854 -7.223 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -0.105 -4.375 -7.949 1.00 0.00 H new ATOM 0 HD2 PRO A 24 0.160 -4.918 -5.275 1.00 0.00 H new ATOM 0 HD3 PRO A 24 0.070 -3.283 -5.900 1.00 0.00 H new ATOM 291 N THR A 25 -2.980 -6.517 -5.159 1.00 0.00 N ATOM 292 CA THR A 25 -3.633 -7.821 -4.825 1.00 0.00 C ATOM 293 C THR A 25 -4.421 -7.714 -3.510 1.00 0.00 C ATOM 294 O THR A 25 -5.388 -8.422 -3.304 1.00 0.00 O ATOM 295 CB THR A 25 -2.475 -8.818 -4.675 1.00 0.00 C ATOM 296 OG1 THR A 25 -1.702 -8.831 -5.869 1.00 0.00 O ATOM 297 CG2 THR A 25 -3.031 -10.220 -4.413 1.00 0.00 C ATOM 0 H THR A 25 -2.026 -6.412 -4.815 1.00 0.00 H new ATOM 0 HA THR A 25 -4.345 -8.127 -5.592 1.00 0.00 H new ATOM 0 HB THR A 25 -1.847 -8.516 -3.837 1.00 0.00 H new ATOM 0 HG1 THR A 25 -0.962 -9.466 -5.773 1.00 0.00 H new ATOM 0 HG21 THR A 25 -2.206 -10.925 -4.307 1.00 0.00 H new ATOM 0 HG22 THR A 25 -3.621 -10.212 -3.497 1.00 0.00 H new ATOM 0 HG23 THR A 25 -3.662 -10.523 -5.248 1.00 0.00 H new ATOM 305 N TRP A 26 -4.008 -6.845 -2.620 1.00 0.00 N ATOM 306 CA TRP A 26 -4.727 -6.702 -1.310 1.00 0.00 C ATOM 307 C TRP A 26 -5.512 -5.379 -1.246 1.00 0.00 C ATOM 308 O TRP A 26 -6.339 -5.191 -0.375 1.00 0.00 O ATOM 309 CB TRP A 26 -3.625 -6.724 -0.248 1.00 0.00 C ATOM 310 CG TRP A 26 -2.756 -7.933 -0.425 1.00 0.00 C ATOM 311 CD1 TRP A 26 -3.194 -9.170 -0.757 1.00 0.00 C ATOM 312 CD2 TRP A 26 -1.310 -8.038 -0.281 1.00 0.00 C ATOM 313 NE1 TRP A 26 -2.108 -10.022 -0.833 1.00 0.00 N ATOM 314 CE2 TRP A 26 -0.925 -9.372 -0.545 1.00 0.00 C ATOM 315 CE3 TRP A 26 -0.306 -7.111 0.049 1.00 0.00 C ATOM 316 CZ2 TRP A 26 0.409 -9.774 -0.484 1.00 0.00 C ATOM 317 CZ3 TRP A 26 1.038 -7.511 0.111 1.00 0.00 C ATOM 318 CH2 TRP A 26 1.395 -8.840 -0.155 1.00 0.00 C ATOM 0 H TRP A 26 -3.205 -6.228 -2.741 1.00 0.00 H new ATOM 0 HA TRP A 26 -5.458 -7.497 -1.164 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -3.021 -5.820 -0.322 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -4.070 -6.730 0.747 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -4.223 -9.446 -0.934 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -2.173 -11.011 -1.073 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -0.570 -6.085 0.256 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 0.678 -10.800 -0.690 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 1.801 -6.791 0.365 1.00 0.00 H new ATOM 0 HH2 TRP A 26 2.431 -9.142 -0.106 1.00 0.00 H new ATOM 329 N LYS A 27 -5.261 -4.472 -2.165 1.00 0.00 N ATOM 330 CA LYS A 27 -5.988 -3.159 -2.190 1.00 0.00 C ATOM 331 C LYS A 27 -5.736 -2.327 -0.916 1.00 0.00 C ATOM 332 O LYS A 27 -6.570 -1.531 -0.524 1.00 0.00 O ATOM 333 CB LYS A 27 -7.476 -3.518 -2.328 1.00 0.00 C ATOM 334 CG LYS A 27 -7.955 -3.191 -3.745 1.00 0.00 C ATOM 335 CD LYS A 27 -7.166 -4.022 -4.764 1.00 0.00 C ATOM 336 CE LYS A 27 -8.079 -4.411 -5.930 1.00 0.00 C ATOM 337 NZ LYS A 27 -8.171 -3.190 -6.781 1.00 0.00 N ATOM 0 H LYS A 27 -4.573 -4.589 -2.909 1.00 0.00 H new ATOM 0 HA LYS A 27 -5.637 -2.537 -3.013 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -7.626 -4.577 -2.118 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -8.064 -2.962 -1.597 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -9.020 -3.402 -3.837 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -7.822 -2.128 -3.948 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -6.314 -3.451 -5.132 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -6.768 -4.917 -4.287 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -7.666 -5.250 -6.490 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -9.063 -4.718 -5.574 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -8.740 -3.398 -7.626 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -8.621 -2.423 -6.241 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -7.216 -2.896 -7.070 1.00 0.00 H new ATOM 351 N TRP A 28 -4.590 -2.469 -0.285 1.00 0.00 N ATOM 352 CA TRP A 28 -4.306 -1.641 0.933 1.00 0.00 C ATOM 353 C TRP A 28 -2.868 -1.100 0.898 1.00 0.00 C ATOM 354 O TRP A 28 -2.077 -1.475 0.053 1.00 0.00 O ATOM 355 CB TRP A 28 -4.551 -2.547 2.159 1.00 0.00 C ATOM 356 CG TRP A 28 -3.603 -3.715 2.219 1.00 0.00 C ATOM 357 CD1 TRP A 28 -2.264 -3.669 2.003 1.00 0.00 C ATOM 358 CD2 TRP A 28 -3.909 -5.099 2.555 1.00 0.00 C ATOM 359 NE1 TRP A 28 -1.741 -4.937 2.169 1.00 0.00 N ATOM 360 CE2 TRP A 28 -2.713 -5.852 2.512 1.00 0.00 C ATOM 361 CE3 TRP A 28 -5.102 -5.768 2.884 1.00 0.00 C ATOM 362 CZ2 TRP A 28 -2.699 -7.220 2.786 1.00 0.00 C ATOM 363 CZ3 TRP A 28 -5.092 -7.145 3.162 1.00 0.00 C ATOM 364 CH2 TRP A 28 -3.893 -7.869 3.112 1.00 0.00 C ATOM 0 H TRP A 28 -3.848 -3.114 -0.557 1.00 0.00 H new ATOM 0 HA TRP A 28 -4.958 -0.768 0.978 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -4.449 -1.955 3.069 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -5.576 -2.917 2.133 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -1.699 -2.786 1.744 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -0.754 -5.168 2.052 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -6.032 -5.219 2.923 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -1.772 -7.773 2.746 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -6.013 -7.648 3.416 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -3.892 -8.928 3.325 1.00 0.00 H new ATOM 375 N CYS A 29 -2.531 -0.213 1.803 1.00 0.00 N ATOM 376 CA CYS A 29 -1.151 0.369 1.824 1.00 0.00 C ATOM 377 C CYS A 29 -0.309 -0.286 2.925 1.00 0.00 C ATOM 378 O CYS A 29 -0.672 -0.272 4.085 1.00 0.00 O ATOM 379 CB CYS A 29 -1.349 1.859 2.125 1.00 0.00 C ATOM 380 SG CYS A 29 -1.437 2.791 0.575 1.00 0.00 S ATOM 0 H CYS A 29 -3.155 0.135 2.531 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.627 0.206 0.882 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.263 2.005 2.700 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -0.526 2.229 2.736 1.00 0.00 H new ATOM 385 N VAL A 30 0.820 -0.845 2.567 1.00 0.00 N ATOM 386 CA VAL A 30 1.708 -1.496 3.586 1.00 0.00 C ATOM 387 C VAL A 30 3.156 -1.039 3.382 1.00 0.00 C ATOM 388 O VAL A 30 3.445 -0.258 2.499 1.00 0.00 O ATOM 389 CB VAL A 30 1.587 -3.013 3.360 1.00 0.00 C ATOM 390 CG1 VAL A 30 0.327 -3.535 4.050 1.00 0.00 C ATOM 391 CG2 VAL A 30 1.516 -3.329 1.860 1.00 0.00 C ATOM 0 H VAL A 30 1.169 -0.880 1.609 1.00 0.00 H new ATOM 0 HA VAL A 30 1.417 -1.227 4.602 1.00 0.00 H new ATOM 0 HB VAL A 30 2.467 -3.500 3.781 1.00 0.00 H new ATOM 0 HG11 VAL A 30 0.243 -4.610 3.889 1.00 0.00 H new ATOM 0 HG12 VAL A 30 0.387 -3.332 5.119 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -0.549 -3.036 3.635 1.00 0.00 H new ATOM 0 HG21 VAL A 30 1.431 -4.406 1.719 1.00 0.00 H new ATOM 0 HG22 VAL A 30 0.647 -2.836 1.425 1.00 0.00 H new ATOM 0 HG23 VAL A 30 2.420 -2.969 1.369 1.00 0.00 H new ATOM 401 N TYR A 31 4.067 -1.521 4.191 1.00 0.00 N ATOM 402 CA TYR A 31 5.501 -1.111 4.040 1.00 0.00 C ATOM 403 C TYR A 31 5.988 -1.388 2.608 1.00 0.00 C ATOM 404 O TYR A 31 5.603 -2.364 1.989 1.00 0.00 O ATOM 405 CB TYR A 31 6.279 -1.954 5.066 1.00 0.00 C ATOM 406 CG TYR A 31 6.395 -3.388 4.594 1.00 0.00 C ATOM 407 CD1 TYR A 31 5.344 -4.288 4.811 1.00 0.00 C ATOM 408 CD2 TYR A 31 7.557 -3.817 3.938 1.00 0.00 C ATOM 409 CE1 TYR A 31 5.453 -5.613 4.374 1.00 0.00 C ATOM 410 CE2 TYR A 31 7.666 -5.142 3.501 1.00 0.00 C ATOM 411 CZ TYR A 31 6.615 -6.039 3.719 1.00 0.00 C ATOM 412 OH TYR A 31 6.722 -7.346 3.288 1.00 0.00 O ATOM 0 H TYR A 31 3.882 -2.179 4.948 1.00 0.00 H new ATOM 0 HA TYR A 31 5.644 -0.045 4.215 1.00 0.00 H new ATOM 0 HB2 TYR A 31 7.273 -1.532 5.214 1.00 0.00 H new ATOM 0 HB3 TYR A 31 5.773 -1.922 6.031 1.00 0.00 H new ATOM 0 HD1 TYR A 31 4.448 -3.959 5.316 1.00 0.00 H new ATOM 0 HD2 TYR A 31 8.369 -3.125 3.770 1.00 0.00 H new ATOM 0 HE1 TYR A 31 4.642 -6.306 4.542 1.00 0.00 H new ATOM 0 HE2 TYR A 31 8.562 -5.472 2.995 1.00 0.00 H new ATOM 0 HH TYR A 31 7.590 -7.477 2.852 1.00 0.00 H new ATOM 422 N ALA A 32 6.822 -0.529 2.077 1.00 0.00 N ATOM 423 CA ALA A 32 7.326 -0.735 0.683 1.00 0.00 C ATOM 424 C ALA A 32 8.620 -1.559 0.698 1.00 0.00 C ATOM 425 O ALA A 32 9.466 -1.390 1.556 1.00 0.00 O ATOM 426 CB ALA A 32 7.590 0.670 0.138 1.00 0.00 C ATOM 0 H ALA A 32 7.175 0.305 2.547 1.00 0.00 H new ATOM 0 HA ALA A 32 6.611 -1.281 0.067 1.00 0.00 H new ATOM 0 HB1 ALA A 32 7.963 0.600 -0.884 1.00 0.00 H new ATOM 0 HB2 ALA A 32 6.663 1.244 0.147 1.00 0.00 H new ATOM 0 HB3 ALA A 32 8.332 1.169 0.762 1.00 0.00 H new ATOM 432 N ARG A 33 8.776 -2.449 -0.252 1.00 0.00 N ATOM 433 CA ARG A 33 10.012 -3.289 -0.306 1.00 0.00 C ATOM 434 C ARG A 33 10.340 -3.653 -1.764 1.00 0.00 C ATOM 435 O ARG A 33 9.939 -4.696 -2.249 1.00 0.00 O ATOM 436 CB ARG A 33 9.677 -4.543 0.509 1.00 0.00 C ATOM 437 CG ARG A 33 10.937 -5.393 0.690 1.00 0.00 C ATOM 438 CD ARG A 33 11.648 -4.989 1.985 1.00 0.00 C ATOM 439 NE ARG A 33 12.377 -6.213 2.425 1.00 0.00 N ATOM 440 CZ ARG A 33 12.057 -6.796 3.551 1.00 0.00 C ATOM 441 NH1 ARG A 33 12.199 -6.155 4.683 1.00 0.00 N ATOM 442 NH2 ARG A 33 11.597 -8.021 3.545 1.00 0.00 N ATOM 0 H ARG A 33 8.099 -2.630 -0.993 1.00 0.00 H new ATOM 0 HA ARG A 33 10.885 -2.772 0.093 1.00 0.00 H new ATOM 0 HB2 ARG A 33 9.275 -4.260 1.482 1.00 0.00 H new ATOM 0 HB3 ARG A 33 8.906 -5.123 0.002 1.00 0.00 H new ATOM 0 HG2 ARG A 33 10.673 -6.450 0.723 1.00 0.00 H new ATOM 0 HG3 ARG A 33 11.605 -5.257 -0.161 1.00 0.00 H new ATOM 0 HD2 ARG A 33 12.335 -4.160 1.815 1.00 0.00 H new ATOM 0 HD3 ARG A 33 10.934 -4.662 2.741 1.00 0.00 H new ATOM 0 HE ARG A 33 13.126 -6.596 1.848 1.00 0.00 H new ATOM 0 HH11 ARG A 33 12.559 -5.201 4.687 1.00 0.00 H new ATOM 0 HH12 ARG A 33 11.949 -6.610 5.561 1.00 0.00 H new ATOM 0 HH21 ARG A 33 11.488 -8.521 2.662 1.00 0.00 H new ATOM 0 HH22 ARG A 33 11.347 -8.476 4.423 1.00 0.00 H new ATOM 456 N PRO A 34 11.063 -2.775 -2.417 1.00 0.00 N ATOM 457 CA PRO A 34 11.450 -3.006 -3.834 1.00 0.00 C ATOM 458 C PRO A 34 12.548 -4.078 -3.935 1.00 0.00 C ATOM 459 O PRO A 34 12.589 -4.755 -4.950 1.00 0.00 O ATOM 460 CB PRO A 34 11.972 -1.645 -4.289 1.00 0.00 C ATOM 461 CG PRO A 34 12.421 -0.960 -3.038 1.00 0.00 C ATOM 462 CD PRO A 34 11.582 -1.498 -1.907 1.00 0.00 C ATOM 463 OXT PRO A 34 13.326 -4.203 -3.000 1.00 0.00 O ATOM 0 HA PRO A 34 10.624 -3.369 -4.446 1.00 0.00 H new ATOM 0 HB2 PRO A 34 12.795 -1.755 -4.995 1.00 0.00 H new ATOM 0 HB3 PRO A 34 11.193 -1.073 -4.794 1.00 0.00 H new ATOM 0 HG2 PRO A 34 13.479 -1.148 -2.855 1.00 0.00 H new ATOM 0 HG3 PRO A 34 12.300 0.120 -3.126 1.00 0.00 H new ATOM 0 HD2 PRO A 34 12.176 -1.642 -1.004 1.00 0.00 H new ATOM 0 HD3 PRO A 34 10.773 -0.814 -1.651 1.00 0.00 H new TER 471 PRO A 34