USER MOD reduce.3.24.130724 H: found=0, std=0, add=240, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 240 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 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 98:sc= 0.0945 USER MOD Single : A 12 LYS NZ :NH3+ 170:sc= 0.982 (180deg=0.863) USER MOD Single : A 13 GLN : amide:sc= -1.62 K(o=-1.6,f=-0.11) USER MOD Single : A 27 LYS NZ :NH3+ 166:sc= -0.0534 (180deg=-0.3) USER MOD Single : A 31 HIS : no HE2:sc= 0.0454 K(o=0.045,f=-2.3!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 40 N GLY A 4 1.430 -9.006 -15.189 1.00 0.00 N ATOM 41 CA GLY A 4 1.295 -8.178 -14.031 1.00 0.00 C ATOM 42 C GLY A 4 2.467 -8.387 -13.117 1.00 0.00 C ATOM 43 O GLY A 4 2.361 -9.069 -12.092 1.00 0.00 O ATOM 0 HA2 GLY A 4 1.235 -7.131 -14.327 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.368 -8.415 -13.509 1.00 0.00 H new ATOM 47 N THR A 5 3.592 -7.871 -13.517 1.00 0.00 N ATOM 48 CA THR A 5 4.796 -7.991 -12.762 1.00 0.00 C ATOM 49 C THR A 5 4.988 -6.754 -11.901 1.00 0.00 C ATOM 50 O THR A 5 5.172 -5.639 -12.418 1.00 0.00 O ATOM 51 CB THR A 5 6.003 -8.161 -13.707 1.00 0.00 C ATOM 52 OG1 THR A 5 5.724 -9.229 -14.630 1.00 0.00 O ATOM 53 CG2 THR A 5 7.267 -8.503 -12.919 1.00 0.00 C ATOM 0 H THR A 5 3.696 -7.350 -14.387 1.00 0.00 H new ATOM 0 HA THR A 5 4.724 -8.869 -12.121 1.00 0.00 H new ATOM 0 HB THR A 5 6.167 -7.224 -14.240 1.00 0.00 H new ATOM 0 HG1 THR A 5 6.485 -9.344 -15.237 1.00 0.00 H new ATOM 0 HG21 THR A 5 8.105 -8.618 -13.607 1.00 0.00 H new ATOM 0 HG22 THR A 5 7.484 -7.701 -12.214 1.00 0.00 H new ATOM 0 HG23 THR A 5 7.115 -9.434 -12.374 1.00 0.00 H new ATOM 61 N PHE A 6 4.888 -6.929 -10.616 1.00 0.00 N ATOM 62 CA PHE A 6 5.124 -5.861 -9.698 1.00 0.00 C ATOM 63 C PHE A 6 6.493 -6.088 -9.101 1.00 0.00 C ATOM 64 O PHE A 6 6.795 -7.194 -8.643 1.00 0.00 O ATOM 65 CB PHE A 6 4.052 -5.834 -8.604 1.00 0.00 C ATOM 66 CG PHE A 6 4.106 -4.606 -7.728 1.00 0.00 C ATOM 67 CD1 PHE A 6 3.476 -3.437 -8.126 1.00 0.00 C ATOM 68 CD2 PHE A 6 4.781 -4.619 -6.519 1.00 0.00 C ATOM 69 CE1 PHE A 6 3.519 -2.307 -7.336 1.00 0.00 C ATOM 70 CE2 PHE A 6 4.827 -3.493 -5.726 1.00 0.00 C ATOM 71 CZ PHE A 6 4.196 -2.335 -6.136 1.00 0.00 C ATOM 0 H PHE A 6 4.641 -7.816 -10.178 1.00 0.00 H new ATOM 0 HA PHE A 6 5.079 -4.899 -10.208 1.00 0.00 H new ATOM 0 HB2 PHE A 6 3.069 -5.893 -9.070 1.00 0.00 H new ATOM 0 HB3 PHE A 6 4.162 -6.720 -7.979 1.00 0.00 H new ATOM 0 HD1 PHE A 6 2.945 -3.411 -9.066 1.00 0.00 H new ATOM 0 HD2 PHE A 6 5.277 -5.522 -6.194 1.00 0.00 H new ATOM 0 HE1 PHE A 6 3.023 -1.403 -7.657 1.00 0.00 H new ATOM 0 HE2 PHE A 6 5.356 -3.516 -4.785 1.00 0.00 H new ATOM 0 HZ PHE A 6 4.233 -1.451 -5.516 1.00 0.00 H new ATOM 81 N THR A 7 7.319 -5.091 -9.129 1.00 0.00 N ATOM 82 CA THR A 7 8.650 -5.236 -8.626 1.00 0.00 C ATOM 83 C THR A 7 8.674 -4.888 -7.143 1.00 0.00 C ATOM 84 O THR A 7 8.271 -3.794 -6.746 1.00 0.00 O ATOM 85 CB THR A 7 9.615 -4.325 -9.404 1.00 0.00 C ATOM 86 OG1 THR A 7 9.407 -4.522 -10.820 1.00 0.00 O ATOM 87 CG2 THR A 7 11.065 -4.656 -9.067 1.00 0.00 C ATOM 0 H THR A 7 7.096 -4.166 -9.495 1.00 0.00 H new ATOM 0 HA THR A 7 8.972 -6.269 -8.756 1.00 0.00 H new ATOM 0 HB THR A 7 9.418 -3.289 -9.126 1.00 0.00 H new ATOM 0 HG1 THR A 7 10.017 -3.944 -11.324 1.00 0.00 H new ATOM 0 HG21 THR A 7 11.728 -3.999 -9.629 1.00 0.00 H new ATOM 0 HG22 THR A 7 11.232 -4.513 -7.999 1.00 0.00 H new ATOM 0 HG23 THR A 7 11.272 -5.693 -9.331 1.00 0.00 H new ATOM 95 N SER A 8 9.091 -5.833 -6.341 1.00 0.00 N ATOM 96 CA SER A 8 9.185 -5.646 -4.921 1.00 0.00 C ATOM 97 C SER A 8 10.243 -4.593 -4.593 1.00 0.00 C ATOM 98 O SER A 8 11.294 -4.520 -5.270 1.00 0.00 O ATOM 99 CB SER A 8 9.555 -6.968 -4.262 1.00 0.00 C ATOM 100 OG SER A 8 8.643 -8.004 -4.637 1.00 0.00 O ATOM 0 H SER A 8 9.376 -6.759 -6.659 1.00 0.00 H new ATOM 0 HA SER A 8 8.222 -5.303 -4.542 1.00 0.00 H new ATOM 0 HB2 SER A 8 10.568 -7.250 -4.549 1.00 0.00 H new ATOM 0 HB3 SER A 8 9.552 -6.851 -3.178 1.00 0.00 H new ATOM 0 HG SER A 8 8.904 -8.843 -4.202 1.00 0.00 H new ATOM 106 N ASP A 9 9.935 -3.752 -3.601 1.00 0.00 N ATOM 107 CA ASP A 9 10.868 -2.732 -3.081 1.00 0.00 C ATOM 108 C ASP A 9 11.129 -1.641 -4.143 1.00 0.00 C ATOM 109 O ASP A 9 12.107 -0.911 -4.108 1.00 0.00 O ATOM 110 CB ASP A 9 12.163 -3.441 -2.596 1.00 0.00 C ATOM 111 CG ASP A 9 13.191 -2.548 -1.938 1.00 0.00 C ATOM 112 OD1 ASP A 9 13.071 -2.269 -0.720 1.00 0.00 O ATOM 113 OD2 ASP A 9 14.162 -2.150 -2.612 1.00 0.00 O ATOM 0 H ASP A 9 9.030 -3.755 -3.130 1.00 0.00 H new ATOM 0 HA ASP A 9 10.433 -2.214 -2.226 1.00 0.00 H new ATOM 0 HB2 ASP A 9 11.884 -4.224 -1.891 1.00 0.00 H new ATOM 0 HB3 ASP A 9 12.629 -3.932 -3.451 1.00 0.00 H new ATOM 118 N LEU A 10 10.171 -1.499 -5.037 1.00 0.00 N ATOM 119 CA LEU A 10 10.250 -0.531 -6.136 1.00 0.00 C ATOM 120 C LEU A 10 10.034 0.863 -5.557 1.00 0.00 C ATOM 121 O LEU A 10 10.777 1.797 -5.852 1.00 0.00 O ATOM 122 CB LEU A 10 9.135 -0.870 -7.173 1.00 0.00 C ATOM 123 CG LEU A 10 9.132 -0.183 -8.573 1.00 0.00 C ATOM 124 CD1 LEU A 10 8.038 -0.793 -9.429 1.00 0.00 C ATOM 125 CD2 LEU A 10 8.904 1.321 -8.496 1.00 0.00 C ATOM 0 H LEU A 10 9.311 -2.047 -5.030 1.00 0.00 H new ATOM 0 HA LEU A 10 11.220 -0.570 -6.631 1.00 0.00 H new ATOM 0 HB2 LEU A 10 9.166 -1.947 -7.341 1.00 0.00 H new ATOM 0 HB3 LEU A 10 8.177 -0.649 -6.702 1.00 0.00 H new ATOM 0 HG LEU A 10 10.118 -0.347 -9.009 1.00 0.00 H new ATOM 0 HD11 LEU A 10 8.033 -0.315 -10.409 1.00 0.00 H new ATOM 0 HD12 LEU A 10 8.222 -1.861 -9.547 1.00 0.00 H new ATOM 0 HD13 LEU A 10 7.072 -0.642 -8.947 1.00 0.00 H new ATOM 0 HD21 LEU A 10 8.913 1.742 -9.501 1.00 0.00 H new ATOM 0 HD22 LEU A 10 7.940 1.519 -8.028 1.00 0.00 H new ATOM 0 HD23 LEU A 10 9.696 1.779 -7.904 1.00 0.00 H new ATOM 137 N SER A 11 9.056 0.983 -4.702 1.00 0.00 N ATOM 138 CA SER A 11 8.776 2.230 -4.037 1.00 0.00 C ATOM 139 C SER A 11 9.196 2.118 -2.582 1.00 0.00 C ATOM 140 O SER A 11 9.321 3.119 -1.871 1.00 0.00 O ATOM 141 CB SER A 11 7.292 2.542 -4.173 1.00 0.00 C ATOM 142 OG SER A 11 6.516 1.423 -3.775 1.00 0.00 O ATOM 0 H SER A 11 8.429 0.220 -4.445 1.00 0.00 H new ATOM 0 HA SER A 11 9.337 3.047 -4.490 1.00 0.00 H new ATOM 0 HB2 SER A 11 7.037 3.407 -3.560 1.00 0.00 H new ATOM 0 HB3 SER A 11 7.062 2.804 -5.206 1.00 0.00 H new ATOM 0 HG SER A 11 6.222 1.542 -2.848 1.00 0.00 H new ATOM 148 N LYS A 12 9.407 0.855 -2.165 1.00 0.00 N ATOM 149 CA LYS A 12 9.905 0.462 -0.851 1.00 0.00 C ATOM 150 C LYS A 12 8.873 0.763 0.256 1.00 0.00 C ATOM 151 O LYS A 12 9.164 0.703 1.461 1.00 0.00 O ATOM 152 CB LYS A 12 11.229 1.173 -0.608 1.00 0.00 C ATOM 153 CG LYS A 12 12.139 0.514 0.378 1.00 0.00 C ATOM 154 CD LYS A 12 13.397 1.316 0.514 1.00 0.00 C ATOM 155 CE LYS A 12 14.484 0.522 1.212 1.00 0.00 C ATOM 156 NZ LYS A 12 14.944 -0.617 0.379 1.00 0.00 N ATOM 0 H LYS A 12 9.224 0.053 -2.768 1.00 0.00 H new ATOM 0 HA LYS A 12 10.067 -0.615 -0.824 1.00 0.00 H new ATOM 0 HB2 LYS A 12 11.754 1.262 -1.559 1.00 0.00 H new ATOM 0 HB3 LYS A 12 11.020 2.186 -0.264 1.00 0.00 H new ATOM 0 HG2 LYS A 12 11.644 0.429 1.345 1.00 0.00 H new ATOM 0 HG3 LYS A 12 12.375 -0.499 0.050 1.00 0.00 H new ATOM 0 HD2 LYS A 12 13.744 1.622 -0.473 1.00 0.00 H new ATOM 0 HD3 LYS A 12 13.191 2.227 1.076 1.00 0.00 H new ATOM 0 HE2 LYS A 12 15.327 1.175 1.435 1.00 0.00 H new ATOM 0 HE3 LYS A 12 14.109 0.149 2.165 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 15.796 -1.036 0.804 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 14.194 -1.335 0.328 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 15.165 -0.279 -0.579 1.00 0.00 H new ATOM 170 N GLN A 13 7.661 1.032 -0.167 1.00 0.00 N ATOM 171 CA GLN A 13 6.559 1.313 0.721 1.00 0.00 C ATOM 172 C GLN A 13 5.303 0.722 0.136 1.00 0.00 C ATOM 173 O GLN A 13 5.106 0.780 -1.074 1.00 0.00 O ATOM 174 CB GLN A 13 6.357 2.831 0.912 1.00 0.00 C ATOM 175 CG GLN A 13 7.516 3.565 1.584 1.00 0.00 C ATOM 176 CD GLN A 13 7.256 5.050 1.783 1.00 0.00 C ATOM 177 OE1 GLN A 13 7.748 5.659 2.745 1.00 0.00 O ATOM 178 NE2 GLN A 13 6.521 5.657 0.884 1.00 0.00 N ATOM 0 H GLN A 13 7.409 1.062 -1.155 1.00 0.00 H new ATOM 0 HA GLN A 13 6.781 0.875 1.694 1.00 0.00 H new ATOM 0 HB2 GLN A 13 6.180 3.283 -0.064 1.00 0.00 H new ATOM 0 HB3 GLN A 13 5.456 2.989 1.505 1.00 0.00 H new ATOM 0 HG2 GLN A 13 7.715 3.106 2.552 1.00 0.00 H new ATOM 0 HG3 GLN A 13 8.415 3.439 0.981 1.00 0.00 H new ATOM 0 HE21 GLN A 13 6.130 5.129 0.104 1.00 0.00 H new ATOM 0 HE22 GLN A 13 6.340 6.658 0.964 1.00 0.00 H new ATOM 234 N GLU A 17 -1.220 5.601 -1.645 1.00 0.00 N ATOM 235 CA GLU A 17 -2.073 6.652 -1.394 1.00 0.00 C ATOM 236 C GLU A 17 -1.492 7.438 -0.254 1.00 0.00 C ATOM 237 O GLU A 17 -0.943 6.893 0.713 1.00 0.00 O ATOM 238 CB GLU A 17 -3.514 6.183 -1.152 1.00 0.00 C ATOM 239 CG GLU A 17 -3.679 5.145 -0.059 1.00 0.00 C ATOM 240 CD GLU A 17 -5.096 4.666 0.056 1.00 0.00 C ATOM 241 OE1 GLU A 17 -5.886 5.269 0.818 1.00 0.00 O ATOM 242 OE2 GLU A 17 -5.463 3.685 -0.617 1.00 0.00 O ATOM 0 HA GLU A 17 -2.153 7.300 -2.267 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.125 7.051 -0.902 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -3.907 5.774 -2.082 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -3.026 4.297 -0.264 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -3.362 5.569 0.894 1.00 0.00 H new ATOM 249 N ALA A 18 -1.493 8.685 -0.491 1.00 0.00 N ATOM 250 CA ALA A 18 -0.946 9.739 0.363 1.00 0.00 C ATOM 251 C ALA A 18 0.589 9.789 0.326 1.00 0.00 C ATOM 252 O ALA A 18 1.200 10.537 1.061 1.00 0.00 O ATOM 253 CB ALA A 18 -1.480 9.680 1.790 1.00 0.00 C ATOM 0 H ALA A 18 -1.901 9.061 -1.347 1.00 0.00 H new ATOM 0 HA ALA A 18 -1.301 10.678 -0.061 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -1.039 10.486 2.377 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -2.564 9.791 1.778 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -1.219 8.721 2.237 1.00 0.00 H new ATOM 259 N VAL A 19 1.212 8.995 -0.539 1.00 0.00 N ATOM 260 CA VAL A 19 2.624 9.171 -0.807 1.00 0.00 C ATOM 261 C VAL A 19 2.768 9.750 -2.207 1.00 0.00 C ATOM 262 O VAL A 19 3.601 10.615 -2.461 1.00 0.00 O ATOM 263 CB VAL A 19 3.484 7.896 -0.616 1.00 0.00 C ATOM 264 CG1 VAL A 19 3.091 6.817 -1.568 1.00 0.00 C ATOM 265 CG2 VAL A 19 4.946 8.227 -0.776 1.00 0.00 C ATOM 0 H VAL A 19 0.766 8.237 -1.056 1.00 0.00 H new ATOM 0 HA VAL A 19 3.021 9.859 -0.061 1.00 0.00 H new ATOM 0 HB VAL A 19 3.308 7.525 0.394 1.00 0.00 H new ATOM 0 HG11 VAL A 19 3.717 5.940 -1.403 1.00 0.00 H new ATOM 0 HG12 VAL A 19 2.046 6.553 -1.407 1.00 0.00 H new ATOM 0 HG13 VAL A 19 3.223 7.169 -2.591 1.00 0.00 H new ATOM 0 HG21 VAL A 19 5.541 7.324 -0.640 1.00 0.00 H new ATOM 0 HG22 VAL A 19 5.121 8.629 -1.774 1.00 0.00 H new ATOM 0 HG23 VAL A 19 5.235 8.968 -0.030 1.00 0.00 H new ATOM 275 N ARG A 20 1.857 9.321 -3.093 1.00 0.00 N ATOM 276 CA ARG A 20 1.747 9.865 -4.441 1.00 0.00 C ATOM 277 C ARG A 20 1.393 11.345 -4.391 1.00 0.00 C ATOM 278 O ARG A 20 1.667 12.071 -5.292 1.00 0.00 O ATOM 279 CB ARG A 20 0.701 9.079 -5.244 1.00 0.00 C ATOM 280 CG ARG A 20 1.217 7.798 -5.888 1.00 0.00 C ATOM 281 CD ARG A 20 2.243 8.091 -6.984 1.00 0.00 C ATOM 282 NE ARG A 20 2.695 6.866 -7.655 1.00 0.00 N ATOM 283 CZ ARG A 20 3.531 6.808 -8.704 1.00 0.00 C ATOM 284 NH1 ARG A 20 4.010 7.924 -9.249 1.00 0.00 N ATOM 285 NH2 ARG A 20 3.874 5.625 -9.210 1.00 0.00 N ATOM 0 H ARG A 20 1.179 8.587 -2.888 1.00 0.00 H new ATOM 0 HA ARG A 20 2.711 9.765 -4.940 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -0.129 8.828 -4.584 1.00 0.00 H new ATOM 0 HB3 ARG A 20 0.302 9.726 -6.025 1.00 0.00 H new ATOM 0 HG2 ARG A 20 1.670 7.164 -5.126 1.00 0.00 H new ATOM 0 HG3 ARG A 20 0.381 7.241 -6.311 1.00 0.00 H new ATOM 0 HD2 ARG A 20 1.806 8.767 -7.719 1.00 0.00 H new ATOM 0 HD3 ARG A 20 3.101 8.604 -6.550 1.00 0.00 H new ATOM 0 HE ARG A 20 2.343 5.980 -7.292 1.00 0.00 H new ATOM 0 HH11 ARG A 20 3.742 8.832 -8.870 1.00 0.00 H new ATOM 0 HH12 ARG A 20 4.645 7.871 -10.046 1.00 0.00 H new ATOM 0 HH21 ARG A 20 3.502 4.768 -8.801 1.00 0.00 H new ATOM 0 HH22 ARG A 20 4.509 5.576 -10.007 1.00 0.00 H new ATOM 299 N CYS A 21 0.816 11.754 -3.294 1.00 0.00 N ATOM 300 CA CYS A 21 0.447 13.136 -3.059 1.00 0.00 C ATOM 301 C CYS A 21 1.566 13.807 -2.303 1.00 0.00 C ATOM 302 O CYS A 21 1.926 14.922 -2.592 1.00 0.00 O ATOM 303 CB CYS A 21 -0.868 13.208 -2.246 1.00 0.00 C ATOM 304 SG CYS A 21 -1.300 14.865 -1.566 1.00 0.00 S ATOM 0 H CYS A 21 0.582 11.131 -2.521 1.00 0.00 H new ATOM 0 HA CYS A 21 0.285 13.644 -4.010 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.686 12.873 -2.884 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.800 12.503 -1.418 1.00 0.00 H new ATOM 309 N PHE A 22 2.148 13.052 -1.390 1.00 0.00 N ATOM 310 CA PHE A 22 3.184 13.495 -0.472 1.00 0.00 C ATOM 311 C PHE A 22 4.379 14.061 -1.223 1.00 0.00 C ATOM 312 O PHE A 22 4.711 15.230 -1.076 1.00 0.00 O ATOM 313 CB PHE A 22 3.621 12.278 0.335 1.00 0.00 C ATOM 314 CG PHE A 22 4.459 12.525 1.538 1.00 0.00 C ATOM 315 CD1 PHE A 22 5.818 12.741 1.437 1.00 0.00 C ATOM 316 CD2 PHE A 22 3.875 12.509 2.778 1.00 0.00 C ATOM 317 CE1 PHE A 22 6.581 12.944 2.563 1.00 0.00 C ATOM 318 CE2 PHE A 22 4.619 12.702 3.909 1.00 0.00 C ATOM 319 CZ PHE A 22 5.980 12.924 3.808 1.00 0.00 C ATOM 0 H PHE A 22 1.902 12.071 -1.261 1.00 0.00 H new ATOM 0 HA PHE A 22 2.796 14.284 0.172 1.00 0.00 H new ATOM 0 HB2 PHE A 22 2.725 11.743 0.651 1.00 0.00 H new ATOM 0 HB3 PHE A 22 4.172 11.612 -0.329 1.00 0.00 H new ATOM 0 HD1 PHE A 22 6.287 12.751 0.464 1.00 0.00 H new ATOM 0 HD2 PHE A 22 2.811 12.341 2.863 1.00 0.00 H new ATOM 0 HE1 PHE A 22 7.643 13.118 2.475 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.145 12.681 4.879 1.00 0.00 H new ATOM 0 HZ PHE A 22 6.571 13.081 4.698 1.00 0.00 H new ATOM 329 N ILE A 23 4.985 13.230 -2.066 1.00 0.00 N ATOM 330 CA ILE A 23 6.205 13.599 -2.786 1.00 0.00 C ATOM 331 C ILE A 23 5.951 14.798 -3.715 1.00 0.00 C ATOM 332 O ILE A 23 6.792 15.691 -3.850 1.00 0.00 O ATOM 333 CB ILE A 23 6.763 12.398 -3.616 1.00 0.00 C ATOM 334 CG1 ILE A 23 6.945 11.142 -2.733 1.00 0.00 C ATOM 335 CG2 ILE A 23 8.097 12.767 -4.265 1.00 0.00 C ATOM 336 CD1 ILE A 23 7.952 11.298 -1.604 1.00 0.00 C ATOM 0 H ILE A 23 4.650 12.289 -2.270 1.00 0.00 H new ATOM 0 HA ILE A 23 6.949 13.878 -2.040 1.00 0.00 H new ATOM 0 HB ILE A 23 6.035 12.171 -4.395 1.00 0.00 H new ATOM 0 HG12 ILE A 23 5.979 10.872 -2.305 1.00 0.00 H new ATOM 0 HG13 ILE A 23 7.256 10.311 -3.367 1.00 0.00 H new ATOM 0 HG21 ILE A 23 8.470 11.918 -4.839 1.00 0.00 H new ATOM 0 HG22 ILE A 23 7.955 13.620 -4.929 1.00 0.00 H new ATOM 0 HG23 ILE A 23 8.819 13.027 -3.491 1.00 0.00 H new ATOM 0 HD11 ILE A 23 8.013 10.368 -1.039 1.00 0.00 H new ATOM 0 HD12 ILE A 23 8.931 11.534 -2.020 1.00 0.00 H new ATOM 0 HD13 ILE A 23 7.635 12.104 -0.942 1.00 0.00 H new ATOM 348 N GLU A 24 4.767 14.845 -4.289 1.00 0.00 N ATOM 349 CA GLU A 24 4.417 15.898 -5.220 1.00 0.00 C ATOM 350 C GLU A 24 4.089 17.182 -4.462 1.00 0.00 C ATOM 351 O GLU A 24 4.465 18.271 -4.873 1.00 0.00 O ATOM 352 CB GLU A 24 3.217 15.493 -6.058 1.00 0.00 C ATOM 353 CG GLU A 24 3.306 14.116 -6.657 1.00 0.00 C ATOM 354 CD GLU A 24 4.538 13.900 -7.519 1.00 0.00 C ATOM 355 OE1 GLU A 24 4.593 14.421 -8.660 1.00 0.00 O ATOM 356 OE2 GLU A 24 5.464 13.178 -7.092 1.00 0.00 O ATOM 0 H GLU A 24 4.027 14.162 -4.126 1.00 0.00 H new ATOM 0 HA GLU A 24 5.270 16.069 -5.877 1.00 0.00 H new ATOM 0 HB2 GLU A 24 2.322 15.548 -5.438 1.00 0.00 H new ATOM 0 HB3 GLU A 24 3.092 16.217 -6.863 1.00 0.00 H new ATOM 0 HG2 GLU A 24 3.303 13.380 -5.853 1.00 0.00 H new ATOM 0 HG3 GLU A 24 2.416 13.934 -7.260 1.00 0.00 H new ATOM 363 N CYS A 25 3.393 17.041 -3.350 1.00 0.00 N ATOM 364 CA CYS A 25 3.017 18.189 -2.511 1.00 0.00 C ATOM 365 C CYS A 25 4.239 18.776 -1.842 1.00 0.00 C ATOM 366 O CYS A 25 4.291 19.977 -1.563 1.00 0.00 O ATOM 367 CB CYS A 25 1.969 17.811 -1.463 1.00 0.00 C ATOM 368 SG CYS A 25 1.422 19.207 -0.418 1.00 0.00 S ATOM 0 H CYS A 25 3.069 16.141 -2.995 1.00 0.00 H new ATOM 0 HA CYS A 25 2.572 18.939 -3.165 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.101 17.388 -1.969 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.377 17.029 -0.822 1.00 0.00 H new ATOM 373 N LEU A 26 5.230 17.924 -1.612 1.00 0.00 N ATOM 374 CA LEU A 26 6.520 18.322 -1.081 1.00 0.00 C ATOM 375 C LEU A 26 7.149 19.356 -2.020 1.00 0.00 C ATOM 376 O LEU A 26 7.890 20.249 -1.589 1.00 0.00 O ATOM 377 CB LEU A 26 7.413 17.082 -0.958 1.00 0.00 C ATOM 378 CG LEU A 26 8.800 17.273 -0.353 1.00 0.00 C ATOM 379 CD1 LEU A 26 8.699 17.767 1.081 1.00 0.00 C ATOM 380 CD2 LEU A 26 9.571 15.967 -0.414 1.00 0.00 C ATOM 0 H LEU A 26 5.155 16.923 -1.793 1.00 0.00 H new ATOM 0 HA LEU A 26 6.406 18.770 -0.094 1.00 0.00 H new ATOM 0 HB2 LEU A 26 6.882 16.343 -0.357 1.00 0.00 H new ATOM 0 HB3 LEU A 26 7.536 16.655 -1.953 1.00 0.00 H new ATOM 0 HG LEU A 26 9.334 18.027 -0.931 1.00 0.00 H new ATOM 0 HD11 LEU A 26 9.700 17.896 1.493 1.00 0.00 H new ATOM 0 HD12 LEU A 26 8.172 18.721 1.101 1.00 0.00 H new ATOM 0 HD13 LEU A 26 8.152 17.038 1.679 1.00 0.00 H new ATOM 0 HD21 LEU A 26 10.561 16.108 0.019 1.00 0.00 H new ATOM 0 HD22 LEU A 26 9.035 15.202 0.147 1.00 0.00 H new ATOM 0 HD23 LEU A 26 9.671 15.652 -1.453 1.00 0.00 H new ATOM 392 N LYS A 27 6.827 19.229 -3.299 1.00 0.00 N ATOM 393 CA LYS A 27 7.248 20.172 -4.308 1.00 0.00 C ATOM 394 C LYS A 27 6.237 21.323 -4.301 1.00 0.00 C ATOM 395 O LYS A 27 6.585 22.483 -4.077 1.00 0.00 O ATOM 396 CB LYS A 27 7.254 19.504 -5.699 1.00 0.00 C ATOM 397 CG LYS A 27 8.006 18.178 -5.779 1.00 0.00 C ATOM 398 CD LYS A 27 9.467 18.318 -5.392 1.00 0.00 C ATOM 399 CE LYS A 27 10.194 16.982 -5.493 1.00 0.00 C ATOM 400 NZ LYS A 27 10.164 16.425 -6.870 1.00 0.00 N ATOM 0 H LYS A 27 6.262 18.461 -3.662 1.00 0.00 H new ATOM 0 HA LYS A 27 8.256 20.528 -4.097 1.00 0.00 H new ATOM 0 HB2 LYS A 27 6.222 19.338 -6.009 1.00 0.00 H new ATOM 0 HB3 LYS A 27 7.695 20.197 -6.416 1.00 0.00 H new ATOM 0 HG2 LYS A 27 7.527 17.451 -5.123 1.00 0.00 H new ATOM 0 HG3 LYS A 27 7.938 17.785 -6.793 1.00 0.00 H new ATOM 0 HD2 LYS A 27 9.950 19.048 -6.042 1.00 0.00 H new ATOM 0 HD3 LYS A 27 9.541 18.699 -4.374 1.00 0.00 H new ATOM 0 HE2 LYS A 27 11.230 17.110 -5.178 1.00 0.00 H new ATOM 0 HE3 LYS A 27 9.737 16.270 -4.806 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 10.857 15.654 -6.948 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 9.213 16.058 -7.075 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 10.401 17.173 -7.552 1.00 0.00 H new ATOM 414 N GLY A 28 4.980 20.972 -4.511 1.00 0.00 N ATOM 415 CA GLY A 28 3.904 21.926 -4.484 1.00 0.00 C ATOM 416 C GLY A 28 2.862 21.620 -5.513 1.00 0.00 C ATOM 417 O GLY A 28 3.029 21.968 -6.681 1.00 0.00 O ATOM 0 H GLY A 28 4.685 20.015 -4.704 1.00 0.00 H new ATOM 0 HA2 GLY A 28 3.447 21.930 -3.494 1.00 0.00 H new ATOM 0 HA3 GLY A 28 4.301 22.926 -4.656 1.00 0.00 H new ATOM 421 N ILE A 29 1.808 20.961 -5.101 1.00 0.00 N ATOM 422 CA ILE A 29 0.712 20.639 -5.931 1.00 0.00 C ATOM 423 C ILE A 29 -0.550 20.823 -5.137 1.00 0.00 C ATOM 424 O ILE A 29 -0.695 20.322 -4.022 1.00 0.00 O ATOM 425 CB ILE A 29 0.784 19.215 -6.637 1.00 0.00 C ATOM 426 CG1 ILE A 29 0.940 18.026 -5.669 1.00 0.00 C ATOM 427 CG2 ILE A 29 1.879 19.177 -7.675 1.00 0.00 C ATOM 428 CD1 ILE A 29 -0.318 17.577 -4.971 1.00 0.00 C ATOM 0 H ILE A 29 1.702 20.630 -4.142 1.00 0.00 H new ATOM 0 HA ILE A 29 0.735 21.325 -6.778 1.00 0.00 H new ATOM 0 HB ILE A 29 -0.188 19.093 -7.115 1.00 0.00 H new ATOM 0 HG12 ILE A 29 1.346 17.181 -6.225 1.00 0.00 H new ATOM 0 HG13 ILE A 29 1.677 18.293 -4.912 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.905 18.192 -8.141 1.00 0.00 H new ATOM 0 HG22 ILE A 29 1.686 19.933 -8.436 1.00 0.00 H new ATOM 0 HG23 ILE A 29 2.839 19.378 -7.199 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -0.090 16.736 -4.316 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -0.719 18.400 -4.379 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -1.056 17.270 -5.712 1.00 0.00 H new ATOM 440 N GLY A 30 -1.357 21.623 -5.637 1.00 0.00 N ATOM 441 CA GLY A 30 -2.653 21.855 -5.052 1.00 0.00 C ATOM 442 C GLY A 30 -3.631 20.731 -5.358 1.00 0.00 C ATOM 443 O GLY A 30 -4.331 20.779 -6.362 1.00 0.00 O ATOM 0 H GLY A 30 -1.172 22.166 -6.480 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -2.549 21.960 -3.972 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -3.055 22.796 -5.426 1.00 0.00 H new ATOM 447 N HIS A 31 -3.654 19.727 -4.469 1.00 0.00 N ATOM 448 CA HIS A 31 -4.542 18.552 -4.529 1.00 0.00 C ATOM 449 C HIS A 31 -4.596 17.924 -5.933 1.00 0.00 C ATOM 450 O HIS A 31 -5.512 18.183 -6.716 1.00 0.00 O ATOM 451 CB HIS A 31 -5.946 18.906 -4.036 1.00 0.00 C ATOM 452 CG HIS A 31 -6.030 19.371 -2.605 1.00 0.00 C ATOM 453 ND1 HIS A 31 -6.507 18.604 -1.566 1.00 0.00 N ATOM 454 CD2 HIS A 31 -5.740 20.580 -2.067 1.00 0.00 C ATOM 455 CE1 HIS A 31 -6.499 19.353 -0.458 1.00 0.00 C ATOM 456 NE2 HIS A 31 -6.040 20.566 -0.709 1.00 0.00 N ATOM 0 H HIS A 31 -3.034 19.708 -3.659 1.00 0.00 H new ATOM 0 HA HIS A 31 -4.117 17.800 -3.864 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -6.352 19.687 -4.679 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -6.586 18.031 -4.154 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -6.813 17.633 -1.630 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -5.338 21.424 -2.609 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -6.825 19.011 0.513 1.00 0.00 H new ATOM 464 N LYS A 32 -3.616 17.108 -6.247 1.00 0.00 N ATOM 465 CA LYS A 32 -3.489 16.560 -7.602 1.00 0.00 C ATOM 466 C LYS A 32 -4.093 15.141 -7.706 1.00 0.00 C ATOM 467 O LYS A 32 -4.084 14.520 -8.771 1.00 0.00 O ATOM 468 CB LYS A 32 -1.995 16.535 -7.996 1.00 0.00 C ATOM 469 CG LYS A 32 -1.712 16.347 -9.478 1.00 0.00 C ATOM 470 CD LYS A 32 -2.175 17.557 -10.261 1.00 0.00 C ATOM 471 CE LYS A 32 -1.964 17.388 -11.746 1.00 0.00 C ATOM 472 NZ LYS A 32 -2.396 18.584 -12.484 1.00 0.00 N ATOM 0 H LYS A 32 -2.893 16.803 -5.595 1.00 0.00 H new ATOM 0 HA LYS A 32 -4.047 17.199 -8.287 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -1.536 17.469 -7.672 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -1.505 15.732 -7.446 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -0.644 16.192 -9.634 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -2.221 15.454 -9.842 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -3.232 17.733 -10.063 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -1.635 18.439 -9.917 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -0.910 17.195 -11.947 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -2.520 16.519 -12.098 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -2.239 18.439 -13.502 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -3.407 18.753 -12.310 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -1.847 19.407 -12.163 1.00 0.00 H new ATOM 486 N TYR A 33 -4.618 14.638 -6.608 1.00 0.00 N ATOM 487 CA TYR A 33 -5.147 13.276 -6.565 1.00 0.00 C ATOM 488 C TYR A 33 -6.372 13.264 -5.679 1.00 0.00 C ATOM 489 O TYR A 33 -6.477 14.107 -4.783 1.00 0.00 O ATOM 490 CB TYR A 33 -4.119 12.288 -5.956 1.00 0.00 C ATOM 491 CG TYR A 33 -2.768 12.239 -6.625 1.00 0.00 C ATOM 492 CD1 TYR A 33 -1.790 13.179 -6.333 1.00 0.00 C ATOM 493 CD2 TYR A 33 -2.463 11.247 -7.533 1.00 0.00 C ATOM 494 CE1 TYR A 33 -0.565 13.131 -6.930 1.00 0.00 C ATOM 495 CE2 TYR A 33 -1.233 11.194 -8.133 1.00 0.00 C ATOM 496 CZ TYR A 33 -0.288 12.137 -7.829 1.00 0.00 C ATOM 497 OH TYR A 33 0.944 12.083 -8.418 1.00 0.00 O ATOM 0 H TYR A 33 -4.693 15.147 -5.728 1.00 0.00 H new ATOM 0 HA TYR A 33 -5.378 12.968 -7.585 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -3.973 12.548 -4.907 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -4.550 11.287 -5.979 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -2.003 13.962 -5.621 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -3.205 10.501 -7.775 1.00 0.00 H new ATOM 0 HE1 TYR A 33 0.183 13.874 -6.695 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -1.009 10.412 -8.843 1.00 0.00 H new ATOM 0 HH TYR A 33 0.981 11.318 -9.030 1.00 0.00 H new ATOM 507 N PRO A 34 -7.297 12.312 -5.891 1.00 0.00 N ATOM 508 CA PRO A 34 -8.506 12.150 -5.056 1.00 0.00 C ATOM 509 C PRO A 34 -8.164 12.007 -3.557 1.00 0.00 C ATOM 510 O PRO A 34 -8.777 12.625 -2.693 1.00 0.00 O ATOM 511 CB PRO A 34 -9.124 10.834 -5.577 1.00 0.00 C ATOM 512 CG PRO A 34 -8.081 10.211 -6.441 1.00 0.00 C ATOM 513 CD PRO A 34 -7.288 11.340 -6.998 1.00 0.00 C ATOM 0 HA PRO A 34 -9.167 13.014 -5.127 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -9.393 10.175 -4.752 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -10.036 11.027 -6.142 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -7.448 9.536 -5.865 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -8.534 9.621 -7.238 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -6.275 11.034 -7.261 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -7.742 11.749 -7.901 1.00 0.00 H new ATOM 521 N PHE A 35 -7.142 11.230 -3.286 1.00 0.00 N ATOM 522 CA PHE A 35 -6.673 10.936 -1.932 1.00 0.00 C ATOM 523 C PHE A 35 -5.595 11.921 -1.490 1.00 0.00 C ATOM 524 O PHE A 35 -4.860 11.677 -0.537 1.00 0.00 O ATOM 525 CB PHE A 35 -6.128 9.504 -1.894 1.00 0.00 C ATOM 526 CG PHE A 35 -5.190 9.208 -3.026 1.00 0.00 C ATOM 527 CD1 PHE A 35 -3.849 9.538 -2.951 1.00 0.00 C ATOM 528 CD2 PHE A 35 -5.669 8.631 -4.182 1.00 0.00 C ATOM 529 CE1 PHE A 35 -3.006 9.287 -4.007 1.00 0.00 C ATOM 530 CE2 PHE A 35 -4.846 8.383 -5.238 1.00 0.00 C ATOM 531 CZ PHE A 35 -3.505 8.707 -5.161 1.00 0.00 C ATOM 0 H PHE A 35 -6.593 10.768 -4.011 1.00 0.00 H new ATOM 0 HA PHE A 35 -7.511 11.035 -1.242 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -5.611 9.342 -0.948 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -6.961 8.802 -1.926 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -3.461 9.997 -2.054 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -6.715 8.371 -4.252 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -1.959 9.541 -3.937 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -5.242 7.933 -6.136 1.00 0.00 H new ATOM 0 HZ PHE A 35 -2.850 8.509 -5.996 1.00 0.00 H new ATOM 541 N CYS A 36 -5.498 13.010 -2.178 1.00 0.00 N ATOM 542 CA CYS A 36 -4.519 14.007 -1.863 1.00 0.00 C ATOM 543 C CYS A 36 -5.181 15.117 -1.087 1.00 0.00 C ATOM 544 O CYS A 36 -6.105 15.773 -1.588 1.00 0.00 O ATOM 545 CB CYS A 36 -3.875 14.535 -3.142 1.00 0.00 C ATOM 546 SG CYS A 36 -2.538 15.737 -2.921 1.00 0.00 S ATOM 0 H CYS A 36 -6.093 13.238 -2.975 1.00 0.00 H new ATOM 0 HA CYS A 36 -3.729 13.572 -1.251 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -3.485 13.687 -3.705 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -4.652 14.994 -3.754 1.00 0.00 H new ATOM 551 N HIS A 37 -4.761 15.290 0.143 1.00 0.00 N ATOM 552 CA HIS A 37 -5.328 16.306 1.008 1.00 0.00 C ATOM 553 C HIS A 37 -4.248 17.219 1.537 1.00 0.00 C ATOM 554 O HIS A 37 -4.481 18.010 2.448 1.00 0.00 O ATOM 555 CB HIS A 37 -6.119 15.678 2.167 1.00 0.00 C ATOM 556 CG HIS A 37 -7.344 14.933 1.733 1.00 0.00 C ATOM 557 ND1 HIS A 37 -8.561 15.532 1.514 1.00 0.00 N ATOM 558 CD2 HIS A 37 -7.521 13.614 1.459 1.00 0.00 C ATOM 559 CE1 HIS A 37 -9.422 14.602 1.123 1.00 0.00 C ATOM 560 NE2 HIS A 37 -8.843 13.406 1.070 1.00 0.00 N ATOM 0 H HIS A 37 -4.021 14.736 0.574 1.00 0.00 H new ATOM 0 HA HIS A 37 -6.023 16.898 0.412 1.00 0.00 H new ATOM 0 HB2 HIS A 37 -5.466 14.997 2.713 1.00 0.00 H new ATOM 0 HB3 HIS A 37 -6.412 16.465 2.862 1.00 0.00 H new ATOM 0 HD2 HIS A 37 -6.761 12.851 1.531 1.00 0.00 H new ATOM 0 HE1 HIS A 37 -10.457 14.791 0.880 1.00 0.00 H new ATOM 0 HE2 HIS A 37 -9.276 12.522 0.801 1.00 0.00 H new ATOM 568 N CYS A 38 -3.088 17.139 0.937 1.00 0.00 N ATOM 569 CA CYS A 38 -1.975 17.956 1.342 1.00 0.00 C ATOM 570 C CYS A 38 -2.204 19.385 0.872 1.00 0.00 C ATOM 571 O CYS A 38 -2.334 19.649 -0.330 1.00 0.00 O ATOM 572 CB CYS A 38 -0.669 17.406 0.771 1.00 0.00 C ATOM 573 SG CYS A 38 0.821 18.317 1.291 1.00 0.00 S ATOM 0 H CYS A 38 -2.890 16.510 0.159 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.897 17.943 2.429 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -0.566 16.363 1.071 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -0.728 17.420 -0.317 1.00 0.00 H new