USER MOD reduce.3.24.130724 H: found=0, std=0, add=240, rem=0, adj=9 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 44:sc= 0.0362 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot -170:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 168:sc= -0.0414 (180deg=-0.282) USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 LYS NZ :NH3+ -168:sc= -0.0189 (180deg=-0.188) USER MOD Single : A 31 HIS : no HE2:sc= 0 X(o=0,f=-0.27) USER MOD Single : A 32 LYS NZ :NH3+ -175:sc= 1.27 (180deg=1.17) 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=-0.0035) USER MOD ----------------------------------------------------------------- ATOM 40 N GLY A 4 16.816 7.874 10.581 1.00 0.00 N ATOM 41 CA GLY A 4 15.579 8.498 10.189 1.00 0.00 C ATOM 42 C GLY A 4 15.635 8.930 8.746 1.00 0.00 C ATOM 43 O GLY A 4 15.409 10.109 8.415 1.00 0.00 O ATOM 0 HA2 GLY A 4 14.753 7.802 10.334 1.00 0.00 H new ATOM 0 HA3 GLY A 4 15.384 9.361 10.825 1.00 0.00 H new ATOM 47 N THR A 5 15.975 8.000 7.898 1.00 0.00 N ATOM 48 CA THR A 5 16.066 8.233 6.489 1.00 0.00 C ATOM 49 C THR A 5 14.769 7.825 5.793 1.00 0.00 C ATOM 50 O THR A 5 14.433 6.641 5.716 1.00 0.00 O ATOM 51 CB THR A 5 17.283 7.492 5.901 1.00 0.00 C ATOM 52 OG1 THR A 5 17.357 6.152 6.435 1.00 0.00 O ATOM 53 CG2 THR A 5 18.562 8.234 6.230 1.00 0.00 C ATOM 0 H THR A 5 16.200 7.044 8.174 1.00 0.00 H new ATOM 0 HA THR A 5 16.210 9.300 6.316 1.00 0.00 H new ATOM 0 HB THR A 5 17.164 7.444 4.819 1.00 0.00 H new ATOM 0 HG1 THR A 5 16.464 5.749 6.432 1.00 0.00 H new ATOM 0 HG21 THR A 5 19.412 7.698 5.808 1.00 0.00 H new ATOM 0 HG22 THR A 5 18.519 9.238 5.807 1.00 0.00 H new ATOM 0 HG23 THR A 5 18.676 8.301 7.312 1.00 0.00 H new ATOM 61 N PHE A 6 14.031 8.803 5.324 1.00 0.00 N ATOM 62 CA PHE A 6 12.752 8.558 4.703 1.00 0.00 C ATOM 63 C PHE A 6 12.839 8.715 3.205 1.00 0.00 C ATOM 64 O PHE A 6 13.074 9.816 2.689 1.00 0.00 O ATOM 65 CB PHE A 6 11.675 9.494 5.270 1.00 0.00 C ATOM 66 CG PHE A 6 11.416 9.305 6.737 1.00 0.00 C ATOM 67 CD1 PHE A 6 10.542 8.328 7.174 1.00 0.00 C ATOM 68 CD2 PHE A 6 12.053 10.100 7.677 1.00 0.00 C ATOM 69 CE1 PHE A 6 10.307 8.145 8.519 1.00 0.00 C ATOM 70 CE2 PHE A 6 11.822 9.918 9.022 1.00 0.00 C ATOM 71 CZ PHE A 6 10.949 8.939 9.443 1.00 0.00 C ATOM 0 H PHE A 6 14.299 9.786 5.362 1.00 0.00 H new ATOM 0 HA PHE A 6 12.469 7.530 4.928 1.00 0.00 H new ATOM 0 HB2 PHE A 6 11.976 10.527 5.094 1.00 0.00 H new ATOM 0 HB3 PHE A 6 10.745 9.335 4.723 1.00 0.00 H new ATOM 0 HD1 PHE A 6 10.038 7.701 6.453 1.00 0.00 H new ATOM 0 HD2 PHE A 6 12.737 10.870 7.351 1.00 0.00 H new ATOM 0 HE1 PHE A 6 9.620 7.380 8.848 1.00 0.00 H new ATOM 0 HE2 PHE A 6 12.325 10.542 9.746 1.00 0.00 H new ATOM 0 HZ PHE A 6 10.768 8.794 10.498 1.00 0.00 H new ATOM 81 N THR A 7 12.710 7.628 2.517 1.00 0.00 N ATOM 82 CA THR A 7 12.682 7.621 1.091 1.00 0.00 C ATOM 83 C THR A 7 11.490 6.791 0.653 1.00 0.00 C ATOM 84 O THR A 7 11.425 5.595 0.935 1.00 0.00 O ATOM 85 CB THR A 7 13.981 7.025 0.528 1.00 0.00 C ATOM 86 OG1 THR A 7 15.092 7.721 1.113 1.00 0.00 O ATOM 87 CG2 THR A 7 14.040 7.176 -0.987 1.00 0.00 C ATOM 0 H THR A 7 12.619 6.703 2.938 1.00 0.00 H new ATOM 0 HA THR A 7 12.595 8.640 0.714 1.00 0.00 H new ATOM 0 HB THR A 7 14.017 5.963 0.769 1.00 0.00 H new ATOM 0 HG1 THR A 7 15.930 7.351 0.765 1.00 0.00 H new ATOM 0 HG21 THR A 7 14.970 6.746 -1.360 1.00 0.00 H new ATOM 0 HG22 THR A 7 13.194 6.657 -1.438 1.00 0.00 H new ATOM 0 HG23 THR A 7 13.999 8.233 -1.249 1.00 0.00 H new ATOM 95 N SER A 8 10.549 7.426 0.028 1.00 0.00 N ATOM 96 CA SER A 8 9.357 6.778 -0.412 1.00 0.00 C ATOM 97 C SER A 8 9.655 5.865 -1.601 1.00 0.00 C ATOM 98 O SER A 8 10.556 6.161 -2.406 1.00 0.00 O ATOM 99 CB SER A 8 8.344 7.841 -0.785 1.00 0.00 C ATOM 100 OG SER A 8 8.169 8.760 0.296 1.00 0.00 O ATOM 0 H SER A 8 10.589 8.421 -0.193 1.00 0.00 H new ATOM 0 HA SER A 8 8.953 6.155 0.386 1.00 0.00 H new ATOM 0 HB2 SER A 8 8.678 8.375 -1.675 1.00 0.00 H new ATOM 0 HB3 SER A 8 7.391 7.374 -1.032 1.00 0.00 H new ATOM 0 HG SER A 8 7.405 9.344 0.108 1.00 0.00 H new ATOM 106 N ASP A 9 8.956 4.719 -1.645 1.00 0.00 N ATOM 107 CA ASP A 9 9.046 3.727 -2.748 1.00 0.00 C ATOM 108 C ASP A 9 10.327 2.892 -2.651 1.00 0.00 C ATOM 109 O ASP A 9 10.578 1.996 -3.454 1.00 0.00 O ATOM 110 CB ASP A 9 8.875 4.421 -4.126 1.00 0.00 C ATOM 111 CG ASP A 9 9.040 3.523 -5.347 1.00 0.00 C ATOM 112 OD1 ASP A 9 8.140 2.716 -5.643 1.00 0.00 O ATOM 113 OD2 ASP A 9 10.062 3.647 -6.053 1.00 0.00 O ATOM 0 H ASP A 9 8.303 4.445 -0.911 1.00 0.00 H new ATOM 0 HA ASP A 9 8.222 3.021 -2.646 1.00 0.00 H new ATOM 0 HB2 ASP A 9 7.884 4.874 -4.163 1.00 0.00 H new ATOM 0 HB3 ASP A 9 9.599 5.233 -4.195 1.00 0.00 H new ATOM 118 N LEU A 10 11.094 3.139 -1.609 1.00 0.00 N ATOM 119 CA LEU A 10 12.330 2.420 -1.390 1.00 0.00 C ATOM 120 C LEU A 10 12.010 0.977 -0.993 1.00 0.00 C ATOM 121 O LEU A 10 12.608 0.031 -1.511 1.00 0.00 O ATOM 122 CB LEU A 10 13.183 3.167 -0.320 1.00 0.00 C ATOM 123 CG LEU A 10 14.563 2.582 0.075 1.00 0.00 C ATOM 124 CD1 LEU A 10 15.409 3.665 0.714 1.00 0.00 C ATOM 125 CD2 LEU A 10 14.416 1.445 1.078 1.00 0.00 C ATOM 0 H LEU A 10 10.880 3.837 -0.897 1.00 0.00 H new ATOM 0 HA LEU A 10 12.924 2.382 -2.303 1.00 0.00 H new ATOM 0 HB2 LEU A 10 13.346 4.184 -0.678 1.00 0.00 H new ATOM 0 HB3 LEU A 10 12.584 3.241 0.587 1.00 0.00 H new ATOM 0 HG LEU A 10 15.034 2.202 -0.832 1.00 0.00 H new ATOM 0 HD11 LEU A 10 16.379 3.253 0.991 1.00 0.00 H new ATOM 0 HD12 LEU A 10 15.551 4.481 0.006 1.00 0.00 H new ATOM 0 HD13 LEU A 10 14.906 4.041 1.605 1.00 0.00 H new ATOM 0 HD21 LEU A 10 15.402 1.056 1.335 1.00 0.00 H new ATOM 0 HD22 LEU A 10 13.926 1.815 1.979 1.00 0.00 H new ATOM 0 HD23 LEU A 10 13.815 0.648 0.640 1.00 0.00 H new ATOM 137 N SER A 11 11.050 0.817 -0.115 1.00 0.00 N ATOM 138 CA SER A 11 10.607 -0.492 0.294 1.00 0.00 C ATOM 139 C SER A 11 9.182 -0.746 -0.236 1.00 0.00 C ATOM 140 O SER A 11 8.728 -1.884 -0.291 1.00 0.00 O ATOM 141 CB SER A 11 10.671 -0.614 1.836 1.00 0.00 C ATOM 142 OG SER A 11 10.401 -1.939 2.283 1.00 0.00 O ATOM 0 H SER A 11 10.556 1.588 0.334 1.00 0.00 H new ATOM 0 HA SER A 11 11.265 -1.252 -0.127 1.00 0.00 H new ATOM 0 HB2 SER A 11 11.659 -0.310 2.182 1.00 0.00 H new ATOM 0 HB3 SER A 11 9.952 0.072 2.283 1.00 0.00 H new ATOM 0 HG SER A 11 10.453 -1.971 3.261 1.00 0.00 H new ATOM 148 N LYS A 12 8.507 0.348 -0.658 1.00 0.00 N ATOM 149 CA LYS A 12 7.114 0.336 -1.171 1.00 0.00 C ATOM 150 C LYS A 12 6.155 -0.542 -0.359 1.00 0.00 C ATOM 151 O LYS A 12 5.588 -1.522 -0.844 1.00 0.00 O ATOM 152 CB LYS A 12 6.992 0.108 -2.681 1.00 0.00 C ATOM 153 CG LYS A 12 7.609 -1.169 -3.196 1.00 0.00 C ATOM 154 CD LYS A 12 7.214 -1.393 -4.617 1.00 0.00 C ATOM 155 CE LYS A 12 7.819 -2.667 -5.182 1.00 0.00 C ATOM 156 NZ LYS A 12 7.425 -3.864 -4.401 1.00 0.00 N ATOM 0 H LYS A 12 8.920 1.280 -0.652 1.00 0.00 H new ATOM 0 HA LYS A 12 6.779 1.361 -1.012 1.00 0.00 H new ATOM 0 HB2 LYS A 12 5.935 0.114 -2.948 1.00 0.00 H new ATOM 0 HB3 LYS A 12 7.456 0.949 -3.197 1.00 0.00 H new ATOM 0 HG2 LYS A 12 8.695 -1.115 -3.116 1.00 0.00 H new ATOM 0 HG3 LYS A 12 7.286 -2.011 -2.584 1.00 0.00 H new ATOM 0 HD2 LYS A 12 6.128 -1.445 -4.687 1.00 0.00 H new ATOM 0 HD3 LYS A 12 7.532 -0.542 -5.220 1.00 0.00 H new ATOM 0 HE2 LYS A 12 7.503 -2.790 -6.218 1.00 0.00 H new ATOM 0 HE3 LYS A 12 8.906 -2.580 -5.189 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 7.685 -4.723 -4.927 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 7.916 -3.858 -3.484 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 6.397 -3.853 -4.243 1.00 0.00 H new ATOM 170 N GLN A 13 6.057 -0.206 0.880 1.00 0.00 N ATOM 171 CA GLN A 13 5.260 -0.924 1.865 1.00 0.00 C ATOM 172 C GLN A 13 3.795 -0.526 1.741 1.00 0.00 C ATOM 173 O GLN A 13 2.956 -1.269 1.224 1.00 0.00 O ATOM 174 CB GLN A 13 5.734 -0.517 3.249 1.00 0.00 C ATOM 175 CG GLN A 13 7.208 -0.677 3.492 1.00 0.00 C ATOM 176 CD GLN A 13 7.658 0.209 4.617 1.00 0.00 C ATOM 177 OE1 GLN A 13 7.644 -0.180 5.788 1.00 0.00 O ATOM 178 NE2 GLN A 13 8.010 1.422 4.284 1.00 0.00 N ATOM 0 H GLN A 13 6.540 0.604 1.269 1.00 0.00 H new ATOM 0 HA GLN A 13 5.367 -1.997 1.704 1.00 0.00 H new ATOM 0 HB2 GLN A 13 5.466 0.526 3.416 1.00 0.00 H new ATOM 0 HB3 GLN A 13 5.194 -1.107 3.989 1.00 0.00 H new ATOM 0 HG2 GLN A 13 7.432 -1.717 3.729 1.00 0.00 H new ATOM 0 HG3 GLN A 13 7.760 -0.431 2.585 1.00 0.00 H new ATOM 0 HE21 GLN A 13 8.008 1.703 3.303 1.00 0.00 H new ATOM 0 HE22 GLN A 13 8.287 2.088 5.005 1.00 0.00 H new ATOM 234 N GLU A 17 -1.059 5.523 -1.343 1.00 0.00 N ATOM 235 CA GLU A 17 -1.806 6.636 -1.011 1.00 0.00 C ATOM 236 C GLU A 17 -1.033 7.423 -0.009 1.00 0.00 C ATOM 237 O GLU A 17 -0.214 6.893 0.750 1.00 0.00 O ATOM 238 CB GLU A 17 -3.185 6.227 -0.490 1.00 0.00 C ATOM 239 CG GLU A 17 -3.140 5.312 0.721 1.00 0.00 C ATOM 240 CD GLU A 17 -4.503 4.905 1.198 1.00 0.00 C ATOM 241 OE1 GLU A 17 -5.185 5.716 1.849 1.00 0.00 O ATOM 242 OE2 GLU A 17 -4.908 3.745 0.950 1.00 0.00 O ATOM 0 HA GLU A 17 -1.986 7.256 -1.889 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -3.746 7.125 -0.233 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -3.731 5.727 -1.290 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -2.566 4.419 0.474 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -2.613 5.816 1.531 1.00 0.00 H new ATOM 249 N ALA A 18 -1.235 8.664 -0.110 1.00 0.00 N ATOM 250 CA ALA A 18 -0.568 9.739 0.645 1.00 0.00 C ATOM 251 C ALA A 18 0.936 9.776 0.405 1.00 0.00 C ATOM 252 O ALA A 18 1.627 10.558 0.997 1.00 0.00 O ATOM 253 CB ALA A 18 -0.872 9.682 2.133 1.00 0.00 C ATOM 0 H ALA A 18 -1.922 9.034 -0.767 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.986 10.668 0.258 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -0.356 10.496 2.641 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.946 9.780 2.289 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.532 8.728 2.537 1.00 0.00 H new ATOM 259 N VAL A 19 1.412 8.957 -0.508 1.00 0.00 N ATOM 260 CA VAL A 19 2.790 8.979 -0.918 1.00 0.00 C ATOM 261 C VAL A 19 2.830 9.564 -2.296 1.00 0.00 C ATOM 262 O VAL A 19 3.671 10.405 -2.615 1.00 0.00 O ATOM 263 CB VAL A 19 3.436 7.578 -0.869 1.00 0.00 C ATOM 264 CG1 VAL A 19 4.844 7.609 -1.432 1.00 0.00 C ATOM 265 CG2 VAL A 19 3.462 7.092 0.570 1.00 0.00 C ATOM 0 H VAL A 19 0.847 8.255 -0.986 1.00 0.00 H new ATOM 0 HA VAL A 19 3.376 9.587 -0.229 1.00 0.00 H new ATOM 0 HB VAL A 19 2.845 6.896 -1.480 1.00 0.00 H new ATOM 0 HG11 VAL A 19 5.276 6.610 -1.386 1.00 0.00 H new ATOM 0 HG12 VAL A 19 4.814 7.944 -2.469 1.00 0.00 H new ATOM 0 HG13 VAL A 19 5.455 8.296 -0.846 1.00 0.00 H new ATOM 0 HG21 VAL A 19 3.917 6.102 0.612 1.00 0.00 H new ATOM 0 HG22 VAL A 19 4.044 7.785 1.178 1.00 0.00 H new ATOM 0 HG23 VAL A 19 2.444 7.039 0.955 1.00 0.00 H new ATOM 275 N ARG A 20 1.834 9.179 -3.077 1.00 0.00 N ATOM 276 CA ARG A 20 1.577 9.761 -4.384 1.00 0.00 C ATOM 277 C ARG A 20 1.159 11.221 -4.243 1.00 0.00 C ATOM 278 O ARG A 20 1.168 11.956 -5.176 1.00 0.00 O ATOM 279 CB ARG A 20 0.496 8.952 -5.112 1.00 0.00 C ATOM 280 CG ARG A 20 0.989 7.639 -5.702 1.00 0.00 C ATOM 281 CD ARG A 20 1.992 7.873 -6.823 1.00 0.00 C ATOM 282 NE ARG A 20 2.541 6.617 -7.330 1.00 0.00 N ATOM 283 CZ ARG A 20 3.084 6.431 -8.536 1.00 0.00 C ATOM 284 NH1 ARG A 20 3.093 7.415 -9.442 1.00 0.00 N ATOM 285 NH2 ARG A 20 3.611 5.251 -8.835 1.00 0.00 N ATOM 0 H ARG A 20 1.174 8.446 -2.818 1.00 0.00 H new ATOM 0 HA ARG A 20 2.493 9.727 -4.974 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -0.315 8.742 -4.415 1.00 0.00 H new ATOM 0 HB3 ARG A 20 0.079 9.563 -5.913 1.00 0.00 H new ATOM 0 HG2 ARG A 20 1.451 7.038 -4.919 1.00 0.00 H new ATOM 0 HG3 ARG A 20 0.142 7.069 -6.084 1.00 0.00 H new ATOM 0 HD2 ARG A 20 1.508 8.413 -7.637 1.00 0.00 H new ATOM 0 HD3 ARG A 20 2.803 8.504 -6.459 1.00 0.00 H new ATOM 0 HE ARG A 20 2.506 5.810 -6.707 1.00 0.00 H new ATOM 0 HH11 ARG A 20 2.682 8.321 -9.215 1.00 0.00 H new ATOM 0 HH12 ARG A 20 3.511 7.260 -10.359 1.00 0.00 H new ATOM 0 HH21 ARG A 20 3.599 4.498 -8.147 1.00 0.00 H new ATOM 0 HH22 ARG A 20 4.029 5.097 -9.753 1.00 0.00 H new ATOM 299 N CYS A 21 0.795 11.606 -3.049 1.00 0.00 N ATOM 300 CA CYS A 21 0.430 12.974 -2.753 1.00 0.00 C ATOM 301 C CYS A 21 1.576 13.646 -2.002 1.00 0.00 C ATOM 302 O CYS A 21 1.764 14.848 -2.081 1.00 0.00 O ATOM 303 CB CYS A 21 -0.875 13.000 -1.922 1.00 0.00 C ATOM 304 SG CYS A 21 -1.370 14.634 -1.264 1.00 0.00 S ATOM 0 H CYS A 21 0.742 10.979 -2.246 1.00 0.00 H new ATOM 0 HA CYS A 21 0.251 13.522 -3.678 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.686 12.619 -2.543 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.764 12.311 -1.085 1.00 0.00 H new ATOM 309 N PHE A 22 2.396 12.828 -1.361 1.00 0.00 N ATOM 310 CA PHE A 22 3.459 13.289 -0.480 1.00 0.00 C ATOM 311 C PHE A 22 4.556 13.972 -1.261 1.00 0.00 C ATOM 312 O PHE A 22 4.803 15.161 -1.088 1.00 0.00 O ATOM 313 CB PHE A 22 4.041 12.093 0.264 1.00 0.00 C ATOM 314 CG PHE A 22 4.946 12.432 1.387 1.00 0.00 C ATOM 315 CD1 PHE A 22 4.418 12.728 2.617 1.00 0.00 C ATOM 316 CD2 PHE A 22 6.317 12.448 1.221 1.00 0.00 C ATOM 317 CE1 PHE A 22 5.228 13.036 3.675 1.00 0.00 C ATOM 318 CE2 PHE A 22 7.148 12.756 2.273 1.00 0.00 C ATOM 319 CZ PHE A 22 6.603 13.053 3.510 1.00 0.00 C ATOM 0 H PHE A 22 2.342 11.812 -1.439 1.00 0.00 H new ATOM 0 HA PHE A 22 3.040 14.009 0.223 1.00 0.00 H new ATOM 0 HB2 PHE A 22 3.219 11.489 0.649 1.00 0.00 H new ATOM 0 HB3 PHE A 22 4.586 11.472 -0.447 1.00 0.00 H new ATOM 0 HD1 PHE A 22 3.347 12.718 2.753 1.00 0.00 H new ATOM 0 HD2 PHE A 22 6.741 12.216 0.255 1.00 0.00 H new ATOM 0 HE1 PHE A 22 4.796 13.266 4.638 1.00 0.00 H new ATOM 0 HE2 PHE A 22 8.219 12.766 2.135 1.00 0.00 H new ATOM 0 HZ PHE A 22 7.247 13.297 4.342 1.00 0.00 H new ATOM 329 N ILE A 23 5.173 13.218 -2.160 1.00 0.00 N ATOM 330 CA ILE A 23 6.315 13.698 -2.940 1.00 0.00 C ATOM 331 C ILE A 23 5.912 14.920 -3.758 1.00 0.00 C ATOM 332 O ILE A 23 6.661 15.889 -3.876 1.00 0.00 O ATOM 333 CB ILE A 23 6.860 12.583 -3.883 1.00 0.00 C ATOM 334 CG1 ILE A 23 7.202 11.311 -3.082 1.00 0.00 C ATOM 335 CG2 ILE A 23 8.095 13.068 -4.638 1.00 0.00 C ATOM 336 CD1 ILE A 23 8.291 11.501 -2.039 1.00 0.00 C ATOM 0 H ILE A 23 4.900 12.258 -2.372 1.00 0.00 H new ATOM 0 HA ILE A 23 7.108 13.974 -2.245 1.00 0.00 H new ATOM 0 HB ILE A 23 6.079 12.345 -4.605 1.00 0.00 H new ATOM 0 HG12 ILE A 23 6.299 10.954 -2.586 1.00 0.00 H new ATOM 0 HG13 ILE A 23 7.513 10.531 -3.777 1.00 0.00 H new ATOM 0 HG21 ILE A 23 8.458 12.274 -5.290 1.00 0.00 H new ATOM 0 HG22 ILE A 23 7.835 13.940 -5.238 1.00 0.00 H new ATOM 0 HG23 ILE A 23 8.875 13.337 -3.925 1.00 0.00 H new ATOM 0 HD11 ILE A 23 8.469 10.558 -1.522 1.00 0.00 H new ATOM 0 HD12 ILE A 23 9.210 11.826 -2.527 1.00 0.00 H new ATOM 0 HD13 ILE A 23 7.977 12.256 -1.318 1.00 0.00 H new ATOM 348 N GLU A 24 4.697 14.885 -4.253 1.00 0.00 N ATOM 349 CA GLU A 24 4.148 15.957 -5.047 1.00 0.00 C ATOM 350 C GLU A 24 3.947 17.191 -4.181 1.00 0.00 C ATOM 351 O GLU A 24 4.226 18.307 -4.595 1.00 0.00 O ATOM 352 CB GLU A 24 2.804 15.548 -5.600 1.00 0.00 C ATOM 353 CG GLU A 24 2.786 14.220 -6.276 1.00 0.00 C ATOM 354 CD GLU A 24 3.676 14.153 -7.478 1.00 0.00 C ATOM 355 OE1 GLU A 24 3.536 14.996 -8.380 1.00 0.00 O ATOM 356 OE2 GLU A 24 4.494 13.223 -7.573 1.00 0.00 O ATOM 0 H GLU A 24 4.056 14.104 -4.114 1.00 0.00 H new ATOM 0 HA GLU A 24 4.840 16.176 -5.860 1.00 0.00 H new ATOM 0 HB2 GLU A 24 2.080 15.536 -4.785 1.00 0.00 H new ATOM 0 HB3 GLU A 24 2.472 16.306 -6.310 1.00 0.00 H new ATOM 0 HG2 GLU A 24 3.092 13.454 -5.564 1.00 0.00 H new ATOM 0 HG3 GLU A 24 1.764 13.987 -6.576 1.00 0.00 H new ATOM 363 N CYS A 25 3.473 16.979 -2.976 1.00 0.00 N ATOM 364 CA CYS A 25 3.201 18.073 -2.059 1.00 0.00 C ATOM 365 C CYS A 25 4.492 18.737 -1.579 1.00 0.00 C ATOM 366 O CYS A 25 4.507 19.932 -1.279 1.00 0.00 O ATOM 367 CB CYS A 25 2.326 17.624 -0.883 1.00 0.00 C ATOM 368 SG CYS A 25 1.811 18.979 0.209 1.00 0.00 S ATOM 0 H CYS A 25 3.265 16.054 -2.601 1.00 0.00 H new ATOM 0 HA CYS A 25 2.636 18.824 -2.611 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.438 17.127 -1.273 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.873 16.886 -0.297 1.00 0.00 H new ATOM 373 N LEU A 26 5.585 17.981 -1.538 1.00 0.00 N ATOM 374 CA LEU A 26 6.884 18.560 -1.194 1.00 0.00 C ATOM 375 C LEU A 26 7.458 19.363 -2.361 1.00 0.00 C ATOM 376 O LEU A 26 8.442 20.100 -2.210 1.00 0.00 O ATOM 377 CB LEU A 26 7.890 17.514 -0.671 1.00 0.00 C ATOM 378 CG LEU A 26 7.817 17.146 0.837 1.00 0.00 C ATOM 379 CD1 LEU A 26 8.074 18.366 1.713 1.00 0.00 C ATOM 380 CD2 LEU A 26 6.490 16.502 1.210 1.00 0.00 C ATOM 0 H LEU A 26 5.601 16.980 -1.735 1.00 0.00 H new ATOM 0 HA LEU A 26 6.709 19.248 -0.367 1.00 0.00 H new ATOM 0 HB2 LEU A 26 7.756 16.599 -1.248 1.00 0.00 H new ATOM 0 HB3 LEU A 26 8.895 17.879 -0.881 1.00 0.00 H new ATOM 0 HG LEU A 26 8.602 16.412 1.017 1.00 0.00 H new ATOM 0 HD11 LEU A 26 8.017 18.079 2.763 1.00 0.00 H new ATOM 0 HD12 LEU A 26 9.066 18.765 1.500 1.00 0.00 H new ATOM 0 HD13 LEU A 26 7.324 19.129 1.504 1.00 0.00 H new ATOM 0 HD21 LEU A 26 6.488 16.263 2.274 1.00 0.00 H new ATOM 0 HD22 LEU A 26 5.676 17.193 0.991 1.00 0.00 H new ATOM 0 HD23 LEU A 26 6.354 15.588 0.633 1.00 0.00 H new ATOM 392 N LYS A 27 6.858 19.197 -3.523 1.00 0.00 N ATOM 393 CA LYS A 27 7.175 20.013 -4.675 1.00 0.00 C ATOM 394 C LYS A 27 6.259 21.224 -4.634 1.00 0.00 C ATOM 395 O LYS A 27 6.693 22.359 -4.794 1.00 0.00 O ATOM 396 CB LYS A 27 6.939 19.247 -5.984 1.00 0.00 C ATOM 397 CG LYS A 27 7.755 17.980 -6.140 1.00 0.00 C ATOM 398 CD LYS A 27 7.435 17.289 -7.455 1.00 0.00 C ATOM 399 CE LYS A 27 8.255 16.023 -7.646 1.00 0.00 C ATOM 400 NZ LYS A 27 9.707 16.297 -7.684 1.00 0.00 N ATOM 0 H LYS A 27 6.139 18.494 -3.694 1.00 0.00 H new ATOM 0 HA LYS A 27 8.226 20.299 -4.643 1.00 0.00 H new ATOM 0 HB2 LYS A 27 5.882 18.991 -6.052 1.00 0.00 H new ATOM 0 HB3 LYS A 27 7.161 19.910 -6.820 1.00 0.00 H new ATOM 0 HG2 LYS A 27 8.818 18.219 -6.099 1.00 0.00 H new ATOM 0 HG3 LYS A 27 7.548 17.305 -5.310 1.00 0.00 H new ATOM 0 HD2 LYS A 27 6.374 17.042 -7.486 1.00 0.00 H new ATOM 0 HD3 LYS A 27 7.627 17.974 -8.281 1.00 0.00 H new ATOM 0 HE2 LYS A 27 8.040 15.327 -6.835 1.00 0.00 H new ATOM 0 HE3 LYS A 27 7.955 15.535 -8.573 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 10.212 15.450 -8.015 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 9.894 17.088 -8.333 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 10.038 16.546 -6.730 1.00 0.00 H new ATOM 414 N GLY A 28 4.990 20.958 -4.417 1.00 0.00 N ATOM 415 CA GLY A 28 3.999 21.993 -4.305 1.00 0.00 C ATOM 416 C GLY A 28 2.855 21.749 -5.223 1.00 0.00 C ATOM 417 O GLY A 28 2.897 22.149 -6.387 1.00 0.00 O ATOM 0 H GLY A 28 4.620 20.013 -4.314 1.00 0.00 H new ATOM 0 HA2 GLY A 28 3.639 22.044 -3.278 1.00 0.00 H new ATOM 0 HA3 GLY A 28 4.451 22.958 -4.533 1.00 0.00 H new ATOM 421 N ILE A 29 1.827 21.111 -4.726 1.00 0.00 N ATOM 422 CA ILE A 29 0.699 20.793 -5.501 1.00 0.00 C ATOM 423 C ILE A 29 -0.523 21.053 -4.676 1.00 0.00 C ATOM 424 O ILE A 29 -0.637 20.629 -3.516 1.00 0.00 O ATOM 425 CB ILE A 29 0.708 19.318 -6.110 1.00 0.00 C ATOM 426 CG1 ILE A 29 0.686 18.202 -5.047 1.00 0.00 C ATOM 427 CG2 ILE A 29 1.870 19.109 -7.065 1.00 0.00 C ATOM 428 CD1 ILE A 29 -0.689 17.813 -4.563 1.00 0.00 C ATOM 0 H ILE A 29 1.768 20.802 -3.756 1.00 0.00 H new ATOM 0 HA ILE A 29 0.708 21.434 -6.383 1.00 0.00 H new ATOM 0 HB ILE A 29 -0.227 19.239 -6.665 1.00 0.00 H new ATOM 0 HG12 ILE A 29 1.174 17.318 -5.459 1.00 0.00 H new ATOM 0 HG13 ILE A 29 1.279 18.524 -4.191 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.840 18.093 -7.458 1.00 0.00 H new ATOM 0 HG22 ILE A 29 1.796 19.819 -7.889 1.00 0.00 H new ATOM 0 HG23 ILE A 29 2.809 19.266 -6.535 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -0.602 17.022 -3.818 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -1.176 18.680 -4.117 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -1.283 17.456 -5.404 1.00 0.00 H new ATOM 440 N GLY A 30 -1.318 21.849 -5.204 1.00 0.00 N ATOM 441 CA GLY A 30 -2.611 22.107 -4.650 1.00 0.00 C ATOM 442 C GLY A 30 -3.626 21.134 -5.198 1.00 0.00 C ATOM 443 O GLY A 30 -4.211 21.379 -6.256 1.00 0.00 O ATOM 0 H GLY A 30 -1.116 22.371 -6.057 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -2.570 22.026 -3.564 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -2.915 23.128 -4.882 1.00 0.00 H new ATOM 447 N HIS A 31 -3.784 20.014 -4.492 1.00 0.00 N ATOM 448 CA HIS A 31 -4.740 18.941 -4.805 1.00 0.00 C ATOM 449 C HIS A 31 -4.555 18.364 -6.224 1.00 0.00 C ATOM 450 O HIS A 31 -5.108 18.872 -7.191 1.00 0.00 O ATOM 451 CB HIS A 31 -6.200 19.405 -4.556 1.00 0.00 C ATOM 452 CG HIS A 31 -7.247 18.352 -4.806 1.00 0.00 C ATOM 453 ND1 HIS A 31 -8.224 18.451 -5.772 1.00 0.00 N ATOM 454 CD2 HIS A 31 -7.457 17.171 -4.184 1.00 0.00 C ATOM 455 CE1 HIS A 31 -8.978 17.350 -5.716 1.00 0.00 C ATOM 456 NE2 HIS A 31 -8.554 16.536 -4.762 1.00 0.00 N ATOM 0 H HIS A 31 -3.233 19.818 -3.657 1.00 0.00 H new ATOM 0 HA HIS A 31 -4.526 18.121 -4.120 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -6.287 19.747 -3.525 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -6.408 20.263 -5.195 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -8.350 19.230 -6.418 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -6.867 16.781 -3.368 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -9.820 17.151 -6.362 1.00 0.00 H new ATOM 464 N LYS A 32 -3.743 17.334 -6.344 1.00 0.00 N ATOM 465 CA LYS A 32 -3.537 16.709 -7.647 1.00 0.00 C ATOM 466 C LYS A 32 -4.337 15.405 -7.771 1.00 0.00 C ATOM 467 O LYS A 32 -4.733 15.008 -8.863 1.00 0.00 O ATOM 468 CB LYS A 32 -2.035 16.450 -7.930 1.00 0.00 C ATOM 469 CG LYS A 32 -1.778 15.815 -9.302 1.00 0.00 C ATOM 470 CD LYS A 32 -0.315 15.462 -9.554 1.00 0.00 C ATOM 471 CE LYS A 32 0.576 16.683 -9.661 1.00 0.00 C ATOM 472 NZ LYS A 32 1.965 16.313 -10.005 1.00 0.00 N ATOM 0 H LYS A 32 -3.221 16.914 -5.575 1.00 0.00 H new ATOM 0 HA LYS A 32 -3.902 17.410 -8.397 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -1.492 17.393 -7.866 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -1.633 15.798 -7.154 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -2.381 14.911 -9.392 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -2.115 16.502 -10.078 1.00 0.00 H new ATOM 0 HD2 LYS A 32 0.045 14.826 -8.745 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -0.240 14.882 -10.474 1.00 0.00 H new ATOM 0 HE2 LYS A 32 0.180 17.358 -10.420 1.00 0.00 H new ATOM 0 HE3 LYS A 32 0.567 17.225 -8.716 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 2.565 17.162 -9.987 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 2.322 15.622 -9.314 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 1.987 15.894 -10.956 1.00 0.00 H new ATOM 486 N TYR A 33 -4.606 14.770 -6.654 1.00 0.00 N ATOM 487 CA TYR A 33 -5.275 13.472 -6.654 1.00 0.00 C ATOM 488 C TYR A 33 -6.497 13.562 -5.773 1.00 0.00 C ATOM 489 O TYR A 33 -6.453 14.258 -4.770 1.00 0.00 O ATOM 490 CB TYR A 33 -4.352 12.368 -6.094 1.00 0.00 C ATOM 491 CG TYR A 33 -3.026 12.206 -6.798 1.00 0.00 C ATOM 492 CD1 TYR A 33 -1.990 13.079 -6.553 1.00 0.00 C ATOM 493 CD2 TYR A 33 -2.810 11.174 -7.695 1.00 0.00 C ATOM 494 CE1 TYR A 33 -0.786 12.943 -7.173 1.00 0.00 C ATOM 495 CE2 TYR A 33 -1.593 11.025 -8.327 1.00 0.00 C ATOM 496 CZ TYR A 33 -0.583 11.918 -8.060 1.00 0.00 C ATOM 497 OH TYR A 33 0.638 11.782 -8.675 1.00 0.00 O ATOM 0 H TYR A 33 -4.374 15.125 -5.726 1.00 0.00 H new ATOM 0 HA TYR A 33 -5.542 13.219 -7.680 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -4.161 12.579 -5.042 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -4.884 11.418 -6.137 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -2.136 13.889 -5.854 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -3.606 10.475 -7.903 1.00 0.00 H new ATOM 0 HE1 TYR A 33 0.010 13.643 -6.966 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -1.436 10.215 -9.024 1.00 0.00 H new ATOM 0 HH TYR A 33 0.618 11.006 -9.273 1.00 0.00 H new ATOM 507 N PRO A 34 -7.573 12.822 -6.100 1.00 0.00 N ATOM 508 CA PRO A 34 -8.853 12.837 -5.332 1.00 0.00 C ATOM 509 C PRO A 34 -8.670 12.509 -3.828 1.00 0.00 C ATOM 510 O PRO A 34 -9.422 12.975 -2.970 1.00 0.00 O ATOM 511 CB PRO A 34 -9.685 11.732 -6.019 1.00 0.00 C ATOM 512 CG PRO A 34 -8.716 10.953 -6.844 1.00 0.00 C ATOM 513 CD PRO A 34 -7.665 11.921 -7.261 1.00 0.00 C ATOM 0 HA PRO A 34 -9.313 13.825 -5.343 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -10.174 11.094 -5.282 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -10.471 12.162 -6.640 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -8.286 10.132 -6.270 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -9.207 10.512 -7.711 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -6.716 11.425 -7.464 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -7.945 12.457 -8.168 1.00 0.00 H new ATOM 521 N PHE A 35 -7.657 11.741 -3.536 1.00 0.00 N ATOM 522 CA PHE A 35 -7.343 11.299 -2.181 1.00 0.00 C ATOM 523 C PHE A 35 -6.159 12.073 -1.598 1.00 0.00 C ATOM 524 O PHE A 35 -5.653 11.739 -0.538 1.00 0.00 O ATOM 525 CB PHE A 35 -7.040 9.793 -2.202 1.00 0.00 C ATOM 526 CG PHE A 35 -6.088 9.412 -3.301 1.00 0.00 C ATOM 527 CD1 PHE A 35 -4.721 9.466 -3.115 1.00 0.00 C ATOM 528 CD2 PHE A 35 -6.576 9.047 -4.537 1.00 0.00 C ATOM 529 CE1 PHE A 35 -3.863 9.155 -4.137 1.00 0.00 C ATOM 530 CE2 PHE A 35 -5.738 8.744 -5.567 1.00 0.00 C ATOM 531 CZ PHE A 35 -4.370 8.792 -5.375 1.00 0.00 C ATOM 0 H PHE A 35 -7.006 11.391 -4.239 1.00 0.00 H new ATOM 0 HA PHE A 35 -8.204 11.494 -1.542 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -6.618 9.497 -1.242 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -7.971 9.240 -2.325 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -4.324 9.756 -2.154 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -7.644 9.000 -4.692 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -2.795 9.193 -3.979 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -6.141 8.467 -6.530 1.00 0.00 H new ATOM 0 HZ PHE A 35 -3.699 8.548 -6.186 1.00 0.00 H new ATOM 541 N CYS A 36 -5.725 13.088 -2.295 1.00 0.00 N ATOM 542 CA CYS A 36 -4.590 13.880 -1.863 1.00 0.00 C ATOM 543 C CYS A 36 -5.069 14.992 -0.961 1.00 0.00 C ATOM 544 O CYS A 36 -5.798 15.906 -1.392 1.00 0.00 O ATOM 545 CB CYS A 36 -3.816 14.400 -3.081 1.00 0.00 C ATOM 546 SG CYS A 36 -2.414 15.512 -2.758 1.00 0.00 S ATOM 0 H CYS A 36 -6.141 13.394 -3.175 1.00 0.00 H new ATOM 0 HA CYS A 36 -3.898 13.265 -1.288 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -3.444 13.540 -3.638 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -4.519 14.921 -3.731 1.00 0.00 H new ATOM 551 N HIS A 37 -4.689 14.899 0.286 1.00 0.00 N ATOM 552 CA HIS A 37 -5.162 15.793 1.317 1.00 0.00 C ATOM 553 C HIS A 37 -4.006 16.571 1.925 1.00 0.00 C ATOM 554 O HIS A 37 -4.014 16.873 3.115 1.00 0.00 O ATOM 555 CB HIS A 37 -5.872 14.970 2.418 1.00 0.00 C ATOM 556 CG HIS A 37 -7.039 14.153 1.930 1.00 0.00 C ATOM 557 ND1 HIS A 37 -7.135 12.785 2.072 1.00 0.00 N ATOM 558 CD2 HIS A 37 -8.174 14.540 1.308 1.00 0.00 C ATOM 559 CE1 HIS A 37 -8.295 12.392 1.546 1.00 0.00 C ATOM 560 NE2 HIS A 37 -8.971 13.426 1.066 1.00 0.00 N ATOM 0 H HIS A 37 -4.034 14.192 0.621 1.00 0.00 H new ATOM 0 HA HIS A 37 -5.861 16.503 0.875 1.00 0.00 H new ATOM 0 HB2 HIS A 37 -5.145 14.302 2.881 1.00 0.00 H new ATOM 0 HB3 HIS A 37 -6.220 15.650 3.195 1.00 0.00 H new ATOM 0 HD2 HIS A 37 -8.424 15.556 1.040 1.00 0.00 H new ATOM 0 HE1 HIS A 37 -8.638 11.368 1.515 1.00 0.00 H new ATOM 0 HE2 HIS A 37 -9.885 13.409 0.614 1.00 0.00 H new ATOM 568 N CYS A 38 -3.030 16.920 1.124 1.00 0.00 N ATOM 569 CA CYS A 38 -1.904 17.659 1.637 1.00 0.00 C ATOM 570 C CYS A 38 -2.164 19.151 1.597 1.00 0.00 C ATOM 571 O CYS A 38 -2.488 19.773 2.615 1.00 0.00 O ATOM 572 CB CYS A 38 -0.588 17.278 0.951 1.00 0.00 C ATOM 573 SG CYS A 38 0.881 18.034 1.729 1.00 0.00 S ATOM 0 H CYS A 38 -2.992 16.708 0.127 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.786 17.377 2.683 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -0.480 16.193 0.966 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -0.632 17.580 -0.095 1.00 0.00 H new