USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 196 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 Set 1.1: A 4 CYS SG : rot 60:sc= -1.72 USER MOD Set 1.2: A 9 CYS SG : rot -97:sc= -1.39 USER MOD Set 1.3: A 22 HIS :FLIP no HE2:sc= -6.19! C(o=-22!,f=-18!) USER MOD Set 1.4: A 26 HIS : no HE2:sc= -8.89! C(o=-18!,f=-24!) USER MOD Single : A 3 GLN : amide:sc= -0.0305 K(o=-0.03,f=-1) USER MOD Single : A 5 THR OG1 : rot -56:sc= -0.185! USER MOD Single : A 8 CYS SG : rot -15:sc= 0.683 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc= -0.408 USER MOD Single : A 18 ASN : amide:sc= -0.225 K(o=-0.22,f=-1.5!) USER MOD Single : A 20 LYS NZ :NH3+ -147:sc= -0.149 (180deg=-1.26!) USER MOD Single : A 21 THR OG1 : rot 100:sc= 0.139 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 THR OG1 : rot -89:sc= -0.455 USER MOD ----------------------------------------------------------------- ATOM 21 N GLN A 3 17.891 -3.108 -3.312 1.00 0.00 N ATOM 22 CA GLN A 3 17.711 -4.026 -2.153 1.00 0.00 C ATOM 23 C GLN A 3 19.020 -4.131 -1.364 1.00 0.00 C ATOM 24 O GLN A 3 20.095 -4.073 -1.928 1.00 0.00 O ATOM 25 CB GLN A 3 17.346 -5.375 -2.772 1.00 0.00 C ATOM 26 CG GLN A 3 16.349 -6.095 -1.866 1.00 0.00 C ATOM 27 CD GLN A 3 16.242 -7.562 -2.288 1.00 0.00 C ATOM 28 OE1 GLN A 3 17.235 -8.191 -2.596 1.00 0.00 O ATOM 29 NE2 GLN A 3 15.071 -8.136 -2.316 1.00 0.00 N ATOM 0 HA GLN A 3 16.946 -3.678 -1.459 1.00 0.00 H new ATOM 0 HB2 GLN A 3 16.915 -5.229 -3.762 1.00 0.00 H new ATOM 0 HB3 GLN A 3 18.242 -5.983 -2.901 1.00 0.00 H new ATOM 0 HG2 GLN A 3 16.671 -6.027 -0.827 1.00 0.00 H new ATOM 0 HG3 GLN A 3 15.372 -5.615 -1.929 1.00 0.00 H new ATOM 0 HE21 GLN A 3 14.238 -7.608 -2.057 1.00 0.00 H new ATOM 0 HE22 GLN A 3 14.989 -9.113 -2.596 1.00 0.00 H new ATOM 38 N CYS A 4 18.948 -4.298 -0.072 1.00 0.00 N ATOM 39 CA CYS A 4 20.205 -4.419 0.723 1.00 0.00 C ATOM 40 C CYS A 4 20.557 -5.894 0.932 1.00 0.00 C ATOM 41 O CYS A 4 19.739 -6.772 0.746 1.00 0.00 O ATOM 42 CB CYS A 4 19.907 -3.763 2.069 1.00 0.00 C ATOM 43 SG CYS A 4 21.407 -3.793 3.084 1.00 0.00 S ATOM 0 H CYS A 4 18.082 -4.356 0.465 1.00 0.00 H new ATOM 0 HA CYS A 4 21.047 -3.947 0.217 1.00 0.00 H new ATOM 0 HB2 CYS A 4 19.573 -2.736 1.922 1.00 0.00 H new ATOM 0 HB3 CYS A 4 19.099 -4.292 2.575 1.00 0.00 H new ATOM 0 HG CYS A 4 22.355 -3.142 2.477 1.00 0.00 H new ATOM 48 N THR A 5 21.767 -6.168 1.331 1.00 0.00 N ATOM 49 CA THR A 5 22.179 -7.580 1.570 1.00 0.00 C ATOM 50 C THR A 5 23.468 -7.603 2.388 1.00 0.00 C ATOM 51 O THR A 5 24.353 -8.403 2.158 1.00 0.00 O ATOM 52 CB THR A 5 22.407 -8.177 0.179 1.00 0.00 C ATOM 53 OG1 THR A 5 21.457 -7.638 -0.728 1.00 0.00 O ATOM 54 CG2 THR A 5 22.251 -9.697 0.242 1.00 0.00 C ATOM 0 H THR A 5 22.492 -5.472 1.503 1.00 0.00 H new ATOM 0 HA THR A 5 21.432 -8.146 2.126 1.00 0.00 H new ATOM 0 HB THR A 5 23.413 -7.932 -0.161 1.00 0.00 H new ATOM 0 HG1 THR A 5 20.552 -7.798 -0.387 1.00 0.00 H new ATOM 0 HG21 THR A 5 22.414 -10.121 -0.749 1.00 0.00 H new ATOM 0 HG22 THR A 5 22.982 -10.109 0.937 1.00 0.00 H new ATOM 0 HG23 THR A 5 21.246 -9.946 0.583 1.00 0.00 H new ATOM 62 N PHE A 6 23.579 -6.714 3.332 1.00 0.00 N ATOM 63 CA PHE A 6 24.810 -6.655 4.165 1.00 0.00 C ATOM 64 C PHE A 6 24.472 -6.688 5.656 1.00 0.00 C ATOM 65 O PHE A 6 23.480 -6.141 6.095 1.00 0.00 O ATOM 66 CB PHE A 6 25.438 -5.313 3.810 1.00 0.00 C ATOM 67 CG PHE A 6 26.583 -5.029 4.754 1.00 0.00 C ATOM 68 CD1 PHE A 6 27.868 -5.496 4.457 1.00 0.00 C ATOM 69 CD2 PHE A 6 26.357 -4.298 5.927 1.00 0.00 C ATOM 70 CE1 PHE A 6 28.929 -5.233 5.332 1.00 0.00 C ATOM 71 CE2 PHE A 6 27.418 -4.035 6.802 1.00 0.00 C ATOM 72 CZ PHE A 6 28.704 -4.501 6.504 1.00 0.00 C ATOM 0 H PHE A 6 22.867 -6.022 3.564 1.00 0.00 H new ATOM 0 HA PHE A 6 25.468 -7.503 3.977 1.00 0.00 H new ATOM 0 HB2 PHE A 6 25.796 -5.328 2.781 1.00 0.00 H new ATOM 0 HB3 PHE A 6 24.692 -4.521 3.877 1.00 0.00 H new ATOM 0 HD1 PHE A 6 28.042 -6.060 3.552 1.00 0.00 H new ATOM 0 HD2 PHE A 6 25.365 -3.937 6.156 1.00 0.00 H new ATOM 0 HE1 PHE A 6 29.921 -5.595 5.103 1.00 0.00 H new ATOM 0 HE2 PHE A 6 27.244 -3.472 7.707 1.00 0.00 H new ATOM 0 HZ PHE A 6 29.522 -4.296 7.178 1.00 0.00 H new ATOM 96 N CYS A 8 23.158 -7.277 9.359 1.00 0.00 N ATOM 97 CA CYS A 8 21.748 -7.612 9.734 1.00 0.00 C ATOM 98 C CYS A 8 20.825 -6.485 9.266 1.00 0.00 C ATOM 99 O CYS A 8 19.629 -6.514 9.483 1.00 0.00 O ATOM 100 CB CYS A 8 21.747 -7.716 11.259 1.00 0.00 C ATOM 101 SG CYS A 8 23.081 -6.685 11.881 1.00 0.00 S ATOM 0 HA CYS A 8 21.398 -8.537 9.276 1.00 0.00 H new ATOM 0 HB2 CYS A 8 20.790 -7.387 11.664 1.00 0.00 H new ATOM 0 HB3 CYS A 8 21.887 -8.751 11.571 1.00 0.00 H new ATOM 0 HG CYS A 8 23.886 -6.382 10.906 1.00 0.00 H new ATOM 105 N CYS A 9 21.377 -5.493 8.614 1.00 0.00 N ATOM 106 CA CYS A 9 20.545 -4.367 8.117 1.00 0.00 C ATOM 107 C CYS A 9 19.646 -4.869 6.993 1.00 0.00 C ATOM 108 O CYS A 9 18.435 -4.836 7.089 1.00 0.00 O ATOM 109 CB CYS A 9 21.554 -3.341 7.584 1.00 0.00 C ATOM 110 SG CYS A 9 20.720 -2.170 6.479 1.00 0.00 S ATOM 0 H CYS A 9 22.373 -5.419 8.406 1.00 0.00 H new ATOM 0 HA CYS A 9 19.902 -3.938 8.885 1.00 0.00 H new ATOM 0 HB2 CYS A 9 22.014 -2.806 8.414 1.00 0.00 H new ATOM 0 HB3 CYS A 9 22.356 -3.851 7.050 1.00 0.00 H new ATOM 0 HG CYS A 9 20.887 -2.544 5.245 1.00 0.00 H new ATOM 115 N GLY A 10 20.242 -5.342 5.932 1.00 0.00 N ATOM 116 CA GLY A 10 19.438 -5.860 4.786 1.00 0.00 C ATOM 117 C GLY A 10 18.201 -4.980 4.572 1.00 0.00 C ATOM 118 O GLY A 10 17.093 -5.468 4.464 1.00 0.00 O ATOM 0 H GLY A 10 21.253 -5.392 5.808 1.00 0.00 H new ATOM 0 HA2 GLY A 10 20.046 -5.873 3.881 1.00 0.00 H new ATOM 0 HA3 GLY A 10 19.133 -6.888 4.980 1.00 0.00 H new ATOM 122 N LYS A 11 18.380 -3.687 4.507 1.00 0.00 N ATOM 123 CA LYS A 11 17.212 -2.781 4.296 1.00 0.00 C ATOM 124 C LYS A 11 16.764 -2.824 2.832 1.00 0.00 C ATOM 125 O LYS A 11 17.261 -3.597 2.040 1.00 0.00 O ATOM 126 CB LYS A 11 17.723 -1.386 4.659 1.00 0.00 C ATOM 127 CG LYS A 11 16.886 -0.818 5.807 1.00 0.00 C ATOM 128 CD LYS A 11 17.769 0.056 6.700 1.00 0.00 C ATOM 129 CE LYS A 11 16.897 0.790 7.720 1.00 0.00 C ATOM 130 NZ LYS A 11 16.867 -0.101 8.913 1.00 0.00 N ATOM 0 H LYS A 11 19.283 -3.219 4.591 1.00 0.00 H new ATOM 0 HA LYS A 11 16.351 -3.071 4.899 1.00 0.00 H new ATOM 0 HB2 LYS A 11 18.772 -1.436 4.950 1.00 0.00 H new ATOM 0 HB3 LYS A 11 17.664 -0.728 3.792 1.00 0.00 H new ATOM 0 HG2 LYS A 11 16.057 -0.231 5.411 1.00 0.00 H new ATOM 0 HG3 LYS A 11 16.451 -1.630 6.390 1.00 0.00 H new ATOM 0 HD2 LYS A 11 18.507 -0.560 7.214 1.00 0.00 H new ATOM 0 HD3 LYS A 11 18.320 0.774 6.093 1.00 0.00 H new ATOM 0 HE2 LYS A 11 17.315 1.766 7.967 1.00 0.00 H new ATOM 0 HE3 LYS A 11 15.894 0.962 7.330 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 16.287 0.335 9.658 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 16.458 -1.020 8.650 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 17.835 -0.241 9.266 1.00 0.00 H new ATOM 144 N ARG A 12 15.824 -1.999 2.469 1.00 0.00 N ATOM 145 CA ARG A 12 15.342 -1.995 1.057 1.00 0.00 C ATOM 146 C ARG A 12 15.835 -0.739 0.331 1.00 0.00 C ATOM 147 O ARG A 12 15.886 0.336 0.896 1.00 0.00 O ATOM 148 CB ARG A 12 13.817 -1.991 1.159 1.00 0.00 C ATOM 149 CG ARG A 12 13.297 -3.427 1.071 1.00 0.00 C ATOM 150 CD ARG A 12 12.129 -3.607 2.043 1.00 0.00 C ATOM 151 NE ARG A 12 11.073 -4.297 1.251 1.00 0.00 N ATOM 152 CZ ARG A 12 10.594 -5.441 1.659 1.00 0.00 C ATOM 153 NH1 ARG A 12 11.242 -6.546 1.411 1.00 0.00 N ATOM 154 NH2 ARG A 12 9.467 -5.479 2.315 1.00 0.00 N ATOM 0 H ARG A 12 15.368 -1.327 3.086 1.00 0.00 H new ATOM 0 HA ARG A 12 15.711 -2.852 0.493 1.00 0.00 H new ATOM 0 HB2 ARG A 12 13.506 -1.537 2.100 1.00 0.00 H new ATOM 0 HB3 ARG A 12 13.390 -1.388 0.358 1.00 0.00 H new ATOM 0 HG2 ARG A 12 12.974 -3.646 0.053 1.00 0.00 H new ATOM 0 HG3 ARG A 12 14.095 -4.129 1.311 1.00 0.00 H new ATOM 0 HD2 ARG A 12 12.424 -4.200 2.909 1.00 0.00 H new ATOM 0 HD3 ARG A 12 11.776 -2.647 2.419 1.00 0.00 H new ATOM 0 HE ARG A 12 10.724 -3.876 0.390 1.00 0.00 H new ATOM 0 HH11 ARG A 12 12.123 -6.516 0.898 1.00 0.00 H new ATOM 0 HH12 ARG A 12 10.867 -7.439 1.730 1.00 0.00 H new ATOM 0 HH21 ARG A 12 8.960 -4.615 2.509 1.00 0.00 H new ATOM 0 HH22 ARG A 12 9.092 -6.373 2.634 1.00 0.00 H new ATOM 168 N PHE A 13 16.196 -0.865 -0.918 1.00 0.00 N ATOM 169 CA PHE A 13 16.680 0.323 -1.676 1.00 0.00 C ATOM 170 C PHE A 13 15.626 0.763 -2.693 1.00 0.00 C ATOM 171 O PHE A 13 14.916 -0.045 -3.258 1.00 0.00 O ATOM 172 CB PHE A 13 17.955 -0.140 -2.385 1.00 0.00 C ATOM 173 CG PHE A 13 18.976 -0.596 -1.367 1.00 0.00 C ATOM 174 CD1 PHE A 13 18.843 -0.230 -0.021 1.00 0.00 C ATOM 175 CD2 PHE A 13 20.062 -1.383 -1.771 1.00 0.00 C ATOM 176 CE1 PHE A 13 19.792 -0.649 0.915 1.00 0.00 C ATOM 177 CE2 PHE A 13 21.013 -1.801 -0.833 1.00 0.00 C ATOM 178 CZ PHE A 13 20.878 -1.434 0.510 1.00 0.00 C ATOM 0 H PHE A 13 16.176 -1.738 -1.445 1.00 0.00 H new ATOM 0 HA PHE A 13 16.870 1.176 -1.025 1.00 0.00 H new ATOM 0 HB2 PHE A 13 17.724 -0.955 -3.071 1.00 0.00 H new ATOM 0 HB3 PHE A 13 18.364 0.674 -2.983 1.00 0.00 H new ATOM 0 HD1 PHE A 13 18.006 0.376 0.293 1.00 0.00 H new ATOM 0 HD2 PHE A 13 20.166 -1.668 -2.808 1.00 0.00 H new ATOM 0 HE1 PHE A 13 19.688 -0.367 1.952 1.00 0.00 H new ATOM 0 HE2 PHE A 13 21.851 -2.407 -1.146 1.00 0.00 H new ATOM 0 HZ PHE A 13 21.611 -1.756 1.234 1.00 0.00 H new ATOM 188 N SER A 14 15.520 2.040 -2.930 1.00 0.00 N ATOM 189 CA SER A 14 14.513 2.536 -3.912 1.00 0.00 C ATOM 190 C SER A 14 15.170 2.734 -5.280 1.00 0.00 C ATOM 191 O SER A 14 14.838 2.072 -6.243 1.00 0.00 O ATOM 192 CB SER A 14 14.034 3.873 -3.348 1.00 0.00 C ATOM 193 OG SER A 14 13.190 4.509 -4.298 1.00 0.00 O ATOM 0 H SER A 14 16.087 2.763 -2.487 1.00 0.00 H new ATOM 0 HA SER A 14 13.689 1.836 -4.051 1.00 0.00 H new ATOM 0 HB2 SER A 14 13.495 3.714 -2.414 1.00 0.00 H new ATOM 0 HB3 SER A 14 14.888 4.511 -3.119 1.00 0.00 H new ATOM 0 HG SER A 14 12.880 5.366 -3.938 1.00 0.00 H new ATOM 199 N LEU A 15 16.106 3.639 -5.370 1.00 0.00 N ATOM 200 CA LEU A 15 16.790 3.879 -6.673 1.00 0.00 C ATOM 201 C LEU A 15 18.299 4.020 -6.452 1.00 0.00 C ATOM 202 O LEU A 15 18.785 3.914 -5.344 1.00 0.00 O ATOM 203 CB LEU A 15 16.197 5.186 -7.200 1.00 0.00 C ATOM 204 CG LEU A 15 16.576 6.333 -6.264 1.00 0.00 C ATOM 205 CD1 LEU A 15 17.092 7.516 -7.086 1.00 0.00 C ATOM 206 CD2 LEU A 15 15.345 6.767 -5.465 1.00 0.00 C ATOM 0 H LEU A 15 16.427 4.223 -4.598 1.00 0.00 H new ATOM 0 HA LEU A 15 16.645 3.059 -7.376 1.00 0.00 H new ATOM 0 HB2 LEU A 15 16.567 5.386 -8.206 1.00 0.00 H new ATOM 0 HB3 LEU A 15 15.112 5.103 -7.270 1.00 0.00 H new ATOM 0 HG LEU A 15 17.356 5.999 -5.580 1.00 0.00 H new ATOM 0 HD11 LEU A 15 17.362 8.333 -6.417 1.00 0.00 H new ATOM 0 HD12 LEU A 15 17.969 7.208 -7.656 1.00 0.00 H new ATOM 0 HD13 LEU A 15 16.313 7.850 -7.771 1.00 0.00 H new ATOM 0 HD21 LEU A 15 15.615 7.585 -4.797 1.00 0.00 H new ATOM 0 HD22 LEU A 15 14.565 7.100 -6.150 1.00 0.00 H new ATOM 0 HD23 LEU A 15 14.977 5.926 -4.878 1.00 0.00 H new ATOM 218 N ASP A 16 19.042 4.251 -7.498 1.00 0.00 N ATOM 219 CA ASP A 16 20.519 4.390 -7.347 1.00 0.00 C ATOM 220 C ASP A 16 20.850 5.421 -6.263 1.00 0.00 C ATOM 221 O ASP A 16 21.574 5.138 -5.331 1.00 0.00 O ATOM 222 CB ASP A 16 21.011 4.852 -8.719 1.00 0.00 C ATOM 223 CG ASP A 16 22.400 5.482 -8.588 1.00 0.00 C ATOM 224 OD1 ASP A 16 23.365 4.737 -8.542 1.00 0.00 O ATOM 225 OD2 ASP A 16 22.474 6.698 -8.536 1.00 0.00 O ATOM 0 H ASP A 16 18.692 4.350 -8.451 1.00 0.00 H new ATOM 0 HA ASP A 16 20.997 3.460 -7.040 1.00 0.00 H new ATOM 0 HB2 ASP A 16 21.049 4.006 -9.405 1.00 0.00 H new ATOM 0 HB3 ASP A 16 20.313 5.574 -9.141 1.00 0.00 H new ATOM 230 N PHE A 17 20.325 6.609 -6.365 1.00 0.00 N ATOM 231 CA PHE A 17 20.624 7.627 -5.320 1.00 0.00 C ATOM 232 C PHE A 17 20.471 6.995 -3.936 1.00 0.00 C ATOM 233 O PHE A 17 21.402 6.954 -3.156 1.00 0.00 O ATOM 234 CB PHE A 17 19.596 8.735 -5.526 1.00 0.00 C ATOM 235 CG PHE A 17 20.104 10.014 -4.905 1.00 0.00 C ATOM 236 CD1 PHE A 17 21.424 10.423 -5.126 1.00 0.00 C ATOM 237 CD2 PHE A 17 19.255 10.790 -4.107 1.00 0.00 C ATOM 238 CE1 PHE A 17 21.896 11.608 -4.550 1.00 0.00 C ATOM 239 CE2 PHE A 17 19.727 11.975 -3.530 1.00 0.00 C ATOM 240 CZ PHE A 17 21.047 12.384 -3.752 1.00 0.00 C ATOM 0 H PHE A 17 19.709 6.917 -7.117 1.00 0.00 H new ATOM 0 HA PHE A 17 21.641 8.013 -5.391 1.00 0.00 H new ATOM 0 HB2 PHE A 17 19.413 8.883 -6.590 1.00 0.00 H new ATOM 0 HB3 PHE A 17 18.645 8.452 -5.075 1.00 0.00 H new ATOM 0 HD1 PHE A 17 22.079 9.824 -5.741 1.00 0.00 H new ATOM 0 HD2 PHE A 17 18.236 10.475 -3.937 1.00 0.00 H new ATOM 0 HE1 PHE A 17 22.915 11.924 -4.721 1.00 0.00 H new ATOM 0 HE2 PHE A 17 19.073 12.574 -2.914 1.00 0.00 H new ATOM 0 HZ PHE A 17 21.411 13.299 -3.307 1.00 0.00 H new ATOM 250 N ASN A 18 19.310 6.485 -3.633 1.00 0.00 N ATOM 251 CA ASN A 18 19.107 5.838 -2.308 1.00 0.00 C ATOM 252 C ASN A 18 19.938 4.555 -2.238 1.00 0.00 C ATOM 253 O ASN A 18 20.242 4.053 -1.174 1.00 0.00 O ATOM 254 CB ASN A 18 17.613 5.516 -2.244 1.00 0.00 C ATOM 255 CG ASN A 18 17.025 6.079 -0.950 1.00 0.00 C ATOM 256 OD1 ASN A 18 17.485 7.084 -0.445 1.00 0.00 O ATOM 257 ND2 ASN A 18 16.018 5.469 -0.386 1.00 0.00 N ATOM 0 H ASN A 18 18.494 6.488 -4.245 1.00 0.00 H new ATOM 0 HA ASN A 18 19.415 6.474 -1.478 1.00 0.00 H new ATOM 0 HB2 ASN A 18 17.101 5.944 -3.105 1.00 0.00 H new ATOM 0 HB3 ASN A 18 17.460 4.438 -2.286 1.00 0.00 H new ATOM 0 HD21 ASN A 18 15.618 5.836 0.478 1.00 0.00 H new ATOM 0 HD22 ASN A 18 15.631 4.625 -0.809 1.00 0.00 H new ATOM 264 N LEU A 19 20.313 4.027 -3.373 1.00 0.00 N ATOM 265 CA LEU A 19 21.131 2.781 -3.386 1.00 0.00 C ATOM 266 C LEU A 19 22.499 3.048 -2.759 1.00 0.00 C ATOM 267 O LEU A 19 22.905 2.388 -1.824 1.00 0.00 O ATOM 268 CB LEU A 19 21.291 2.426 -4.864 1.00 0.00 C ATOM 269 CG LEU A 19 21.825 0.999 -4.991 1.00 0.00 C ATOM 270 CD1 LEU A 19 23.288 0.965 -4.540 1.00 0.00 C ATOM 271 CD2 LEU A 19 21.002 0.066 -4.102 1.00 0.00 C ATOM 0 H LEU A 19 20.087 4.406 -4.293 1.00 0.00 H new ATOM 0 HA LEU A 19 20.664 1.976 -2.819 1.00 0.00 H new ATOM 0 HB2 LEU A 19 20.333 2.514 -5.376 1.00 0.00 H new ATOM 0 HB3 LEU A 19 21.975 3.126 -5.345 1.00 0.00 H new ATOM 0 HG LEU A 19 21.752 0.673 -6.029 1.00 0.00 H new ATOM 0 HD11 LEU A 19 23.673 -0.051 -4.629 1.00 0.00 H new ATOM 0 HD12 LEU A 19 23.878 1.633 -5.168 1.00 0.00 H new ATOM 0 HD13 LEU A 19 23.356 1.289 -3.502 1.00 0.00 H new ATOM 0 HD21 LEU A 19 21.382 -0.952 -4.192 1.00 0.00 H new ATOM 0 HD22 LEU A 19 21.078 0.391 -3.064 1.00 0.00 H new ATOM 0 HD23 LEU A 19 19.958 0.092 -4.415 1.00 0.00 H new ATOM 283 N LYS A 20 23.213 4.016 -3.269 1.00 0.00 N ATOM 284 CA LYS A 20 24.554 4.325 -2.699 1.00 0.00 C ATOM 285 C LYS A 20 24.395 5.134 -1.414 1.00 0.00 C ATOM 286 O LYS A 20 25.143 4.972 -0.470 1.00 0.00 O ATOM 287 CB LYS A 20 25.265 5.148 -3.774 1.00 0.00 C ATOM 288 CG LYS A 20 26.744 5.294 -3.411 1.00 0.00 C ATOM 289 CD LYS A 20 27.600 5.085 -4.661 1.00 0.00 C ATOM 290 CE LYS A 20 29.081 5.140 -4.281 1.00 0.00 C ATOM 291 NZ LYS A 20 29.269 6.481 -3.660 1.00 0.00 N ATOM 0 H LYS A 20 22.926 4.603 -4.052 1.00 0.00 H new ATOM 0 HA LYS A 20 25.117 3.427 -2.444 1.00 0.00 H new ATOM 0 HB2 LYS A 20 25.164 4.662 -4.745 1.00 0.00 H new ATOM 0 HB3 LYS A 20 24.802 6.131 -3.860 1.00 0.00 H new ATOM 0 HG2 LYS A 20 26.930 6.282 -2.991 1.00 0.00 H new ATOM 0 HG3 LYS A 20 27.015 4.566 -2.646 1.00 0.00 H new ATOM 0 HD2 LYS A 20 27.366 4.123 -5.118 1.00 0.00 H new ATOM 0 HD3 LYS A 20 27.375 5.853 -5.401 1.00 0.00 H new ATOM 0 HE2 LYS A 20 29.340 4.343 -3.584 1.00 0.00 H new ATOM 0 HE3 LYS A 20 29.718 5.018 -5.157 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 30.224 6.832 -3.875 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 28.563 7.142 -4.042 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 29.151 6.406 -2.629 1.00 0.00 H new ATOM 305 N THR A 21 23.417 5.994 -1.363 1.00 0.00 N ATOM 306 CA THR A 21 23.202 6.796 -0.136 1.00 0.00 C ATOM 307 C THR A 21 23.006 5.850 1.051 1.00 0.00 C ATOM 308 O THR A 21 23.139 6.234 2.196 1.00 0.00 O ATOM 309 CB THR A 21 21.933 7.604 -0.429 1.00 0.00 C ATOM 310 OG1 THR A 21 22.286 8.809 -1.093 1.00 0.00 O ATOM 311 CG2 THR A 21 21.209 7.936 0.873 1.00 0.00 C ATOM 0 H THR A 21 22.759 6.174 -2.121 1.00 0.00 H new ATOM 0 HA THR A 21 24.038 7.448 0.115 1.00 0.00 H new ATOM 0 HB THR A 21 21.272 7.012 -1.062 1.00 0.00 H new ATOM 0 HG1 THR A 21 22.129 8.710 -2.055 1.00 0.00 H new ATOM 0 HG21 THR A 21 20.309 8.510 0.653 1.00 0.00 H new ATOM 0 HG22 THR A 21 20.934 7.012 1.382 1.00 0.00 H new ATOM 0 HG23 THR A 21 21.866 8.523 1.515 1.00 0.00 H new ATOM 319 N HIS A 22 22.692 4.611 0.780 1.00 0.00 N ATOM 320 CA HIS A 22 22.491 3.638 1.888 1.00 0.00 C ATOM 321 C HIS A 22 23.707 2.722 2.028 1.00 0.00 C ATOM 322 O HIS A 22 24.456 2.818 2.977 1.00 0.00 O ATOM 323 CB HIS A 22 21.267 2.814 1.498 1.00 0.00 C ATOM 324 CG HIS A 22 21.126 1.685 2.475 1.00 0.00 C ATOM 325 ND1 HIS A 22 21.758 0.470 2.573 1.00 0.00 N flip ATOM 326 CD2 HIS A 22 20.266 1.754 3.555 1.00 0.00 C flip ATOM 327 CE1 HIS A 22 21.299 -0.200 3.701 1.00 0.00 C flip ATOM 328 NE2 HIS A 22 20.406 0.615 4.258 1.00 0.00 N flip ATOM 0 H HIS A 22 22.567 4.233 -0.159 1.00 0.00 H new ATOM 0 HA HIS A 22 22.356 4.148 2.842 1.00 0.00 H new ATOM 0 HB2 HIS A 22 20.372 3.437 1.506 1.00 0.00 H new ATOM 0 HB3 HIS A 22 21.377 2.427 0.485 1.00 0.00 H new ATOM 0 HD1 HIS A 22 22.456 0.114 1.920 1.00 0.00 H new ATOM 0 HD2 HIS A 22 19.603 2.573 3.792 1.00 0.00 H new ATOM 0 HE1 HIS A 22 21.603 -1.175 4.051 1.00 0.00 H new ATOM 336 N VAL A 23 23.910 1.829 1.095 1.00 0.00 N ATOM 337 CA VAL A 23 25.082 0.910 1.202 1.00 0.00 C ATOM 338 C VAL A 23 26.328 1.686 1.645 1.00 0.00 C ATOM 339 O VAL A 23 27.246 1.129 2.215 1.00 0.00 O ATOM 340 CB VAL A 23 25.271 0.334 -0.200 1.00 0.00 C ATOM 341 CG1 VAL A 23 23.996 -0.395 -0.628 1.00 0.00 C ATOM 342 CG2 VAL A 23 25.565 1.469 -1.183 1.00 0.00 C ATOM 0 H VAL A 23 23.322 1.697 0.272 1.00 0.00 H new ATOM 0 HA VAL A 23 24.922 0.125 1.941 1.00 0.00 H new ATOM 0 HB VAL A 23 26.106 -0.367 -0.195 1.00 0.00 H new ATOM 0 HG11 VAL A 23 24.130 -0.806 -1.628 1.00 0.00 H new ATOM 0 HG12 VAL A 23 23.787 -1.204 0.072 1.00 0.00 H new ATOM 0 HG13 VAL A 23 23.161 0.305 -0.633 1.00 0.00 H new ATOM 0 HG21 VAL A 23 25.700 1.058 -2.183 1.00 0.00 H new ATOM 0 HG22 VAL A 23 24.731 2.171 -1.188 1.00 0.00 H new ATOM 0 HG23 VAL A 23 26.474 1.988 -0.878 1.00 0.00 H new ATOM 352 N LYS A 24 26.367 2.966 1.390 1.00 0.00 N ATOM 353 CA LYS A 24 27.551 3.776 1.798 1.00 0.00 C ATOM 354 C LYS A 24 27.984 3.422 3.225 1.00 0.00 C ATOM 355 O LYS A 24 29.124 3.610 3.592 1.00 0.00 O ATOM 356 CB LYS A 24 27.083 5.230 1.724 1.00 0.00 C ATOM 357 CG LYS A 24 28.190 6.150 2.240 1.00 0.00 C ATOM 358 CD LYS A 24 28.663 7.065 1.109 1.00 0.00 C ATOM 359 CE LYS A 24 30.093 7.530 1.391 1.00 0.00 C ATOM 360 NZ LYS A 24 30.644 7.908 0.060 1.00 0.00 N ATOM 0 H LYS A 24 25.629 3.487 0.916 1.00 0.00 H new ATOM 0 HA LYS A 24 28.412 3.590 1.156 1.00 0.00 H new ATOM 0 HB2 LYS A 24 26.830 5.490 0.696 1.00 0.00 H new ATOM 0 HB3 LYS A 24 26.179 5.363 2.318 1.00 0.00 H new ATOM 0 HG2 LYS A 24 27.822 6.747 3.075 1.00 0.00 H new ATOM 0 HG3 LYS A 24 29.024 5.557 2.615 1.00 0.00 H new ATOM 0 HD2 LYS A 24 28.623 6.535 0.157 1.00 0.00 H new ATOM 0 HD3 LYS A 24 28.000 7.926 1.022 1.00 0.00 H new ATOM 0 HE2 LYS A 24 30.105 8.376 2.078 1.00 0.00 H new ATOM 0 HE3 LYS A 24 30.682 6.737 1.852 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 31.624 8.238 0.171 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 30.626 7.081 -0.571 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 30.067 8.669 -0.351 1.00 0.00 H new ATOM 374 N ILE A 25 27.094 2.907 4.032 1.00 0.00 N ATOM 375 CA ILE A 25 27.491 2.540 5.425 1.00 0.00 C ATOM 376 C ILE A 25 28.254 1.220 5.397 1.00 0.00 C ATOM 377 O ILE A 25 29.401 1.143 5.789 1.00 0.00 O ATOM 378 CB ILE A 25 26.193 2.367 6.203 1.00 0.00 C ATOM 379 CG1 ILE A 25 25.243 3.525 5.902 1.00 0.00 C ATOM 380 CG2 ILE A 25 26.501 2.339 7.700 1.00 0.00 C ATOM 381 CD1 ILE A 25 23.899 2.959 5.453 1.00 0.00 C ATOM 0 H ILE A 25 26.119 2.726 3.791 1.00 0.00 H new ATOM 0 HA ILE A 25 28.129 3.298 5.879 1.00 0.00 H new ATOM 0 HB ILE A 25 25.719 1.431 5.905 1.00 0.00 H new ATOM 0 HG12 ILE A 25 25.113 4.146 6.788 1.00 0.00 H new ATOM 0 HG13 ILE A 25 25.662 4.163 5.124 1.00 0.00 H new ATOM 0 HG21 ILE A 25 25.574 2.215 8.260 1.00 0.00 H new ATOM 0 HG22 ILE A 25 27.171 1.507 7.918 1.00 0.00 H new ATOM 0 HG23 ILE A 25 26.978 3.275 7.991 1.00 0.00 H new ATOM 0 HD11 ILE A 25 23.214 3.778 5.236 1.00 0.00 H new ATOM 0 HD12 ILE A 25 24.040 2.356 4.556 1.00 0.00 H new ATOM 0 HD13 ILE A 25 23.482 2.338 6.246 1.00 0.00 H new ATOM 393 N HIS A 26 27.629 0.184 4.913 1.00 0.00 N ATOM 394 CA HIS A 26 28.330 -1.127 4.835 1.00 0.00 C ATOM 395 C HIS A 26 29.673 -0.911 4.149 1.00 0.00 C ATOM 396 O HIS A 26 30.614 -1.656 4.338 1.00 0.00 O ATOM 397 CB HIS A 26 27.423 -2.026 3.992 1.00 0.00 C ATOM 398 CG HIS A 26 26.003 -1.896 4.468 1.00 0.00 C ATOM 399 ND1 HIS A 26 25.690 -1.465 5.750 1.00 0.00 N ATOM 400 CD2 HIS A 26 24.801 -2.124 3.846 1.00 0.00 C ATOM 401 CE1 HIS A 26 24.349 -1.449 5.855 1.00 0.00 C ATOM 402 NE2 HIS A 26 23.761 -1.845 4.728 1.00 0.00 N ATOM 0 H HIS A 26 26.668 0.188 4.570 1.00 0.00 H new ATOM 0 HA HIS A 26 28.517 -1.574 5.811 1.00 0.00 H new ATOM 0 HB2 HIS A 26 27.492 -1.746 2.941 1.00 0.00 H new ATOM 0 HB3 HIS A 26 27.749 -3.063 4.068 1.00 0.00 H new ATOM 0 HD1 HIS A 26 26.355 -1.208 6.479 1.00 0.00 H new ATOM 0 HD2 HIS A 26 24.681 -2.467 2.829 1.00 0.00 H new ATOM 0 HE1 HIS A 26 23.815 -1.151 6.745 1.00 0.00 H new ATOM 410 N THR A 27 29.764 0.126 3.364 1.00 0.00 N ATOM 411 CA THR A 27 31.040 0.428 2.670 1.00 0.00 C ATOM 412 C THR A 27 31.757 1.564 3.401 1.00 0.00 C ATOM 413 O THR A 27 32.944 1.770 3.239 1.00 0.00 O ATOM 414 CB THR A 27 30.637 0.861 1.259 1.00 0.00 C ATOM 415 OG1 THR A 27 29.396 1.551 1.315 1.00 0.00 O ATOM 416 CG2 THR A 27 30.498 -0.372 0.365 1.00 0.00 C ATOM 0 H THR A 27 29.004 0.779 3.174 1.00 0.00 H new ATOM 0 HA THR A 27 31.719 -0.425 2.646 1.00 0.00 H new ATOM 0 HB THR A 27 31.402 1.520 0.848 1.00 0.00 H new ATOM 0 HG1 THR A 27 28.661 0.910 1.223 1.00 0.00 H new ATOM 0 HG21 THR A 27 30.211 -0.062 -0.640 1.00 0.00 H new ATOM 0 HG22 THR A 27 31.450 -0.901 0.324 1.00 0.00 H new ATOM 0 HG23 THR A 27 29.734 -1.033 0.773 1.00 0.00 H new ATOM 424 N GLY A 28 31.042 2.306 4.207 1.00 0.00 N ATOM 425 CA GLY A 28 31.682 3.429 4.948 1.00 0.00 C ATOM 426 C GLY A 28 32.461 2.875 6.143 1.00 0.00 C ATOM 427 O GLY A 28 32.159 3.271 7.256 1.00 0.00 O ATOM 428 OXT GLY A 28 33.346 2.064 5.923 1.00 0.00 O ATOM 0 H GLY A 28 30.045 2.182 4.383 1.00 0.00 H new ATOM 0 HA2 GLY A 28 32.352 3.979 4.287 1.00 0.00 H new ATOM 0 HA3 GLY A 28 30.923 4.132 5.290 1.00 0.00 H new