USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 189 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 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot -30:sc= 1.19 USER MOD Single : A 10 SER OG : rot 180:sc= -0.0433 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ -163:sc= -0.0357 (180deg=-0.24) USER MOD Single : A 20 LYS NZ :NH3+ 161:sc= 0.34 (180deg=0.181) USER MOD Single : A 21 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0482) USER MOD ----------------------------------------------------------------- ATOM 18 N ASP A 3 38.938 18.393 17.233 1.00 10.00 N ATOM 19 CA ASP A 3 38.378 19.233 18.333 1.00 10.00 C ATOM 20 C ASP A 3 38.536 20.715 18.030 1.00 10.00 C ATOM 21 O ASP A 3 37.866 21.558 18.644 1.00 10.00 O ATOM 22 CB ASP A 3 39.004 18.802 19.671 1.00 10.00 C ATOM 23 CG ASP A 3 38.449 19.639 20.861 1.00 10.00 C ATOM 24 OD1 ASP A 3 37.237 19.616 21.104 1.00 10.00 O ATOM 25 OD2 ASP A 3 39.246 20.354 21.546 1.00 10.00 O ATOM 0 HA ASP A 3 37.303 19.073 18.414 1.00 10.00 H new ATOM 0 HB2 ASP A 3 38.802 17.745 19.844 1.00 10.00 H new ATOM 0 HB3 ASP A 3 40.087 18.915 19.620 1.00 10.00 H new ATOM 30 N ALA A 4 39.308 21.024 16.983 1.00 10.00 N ATOM 31 CA ALA A 4 39.508 22.439 16.580 1.00 10.00 C ATOM 32 C ALA A 4 38.230 22.983 15.927 1.00 10.00 C ATOM 33 O ALA A 4 37.791 24.108 16.190 1.00 10.00 O ATOM 34 CB ALA A 4 40.797 22.510 15.682 1.00 10.00 C ATOM 0 H ALA A 4 39.798 20.340 16.406 1.00 10.00 H new ATOM 0 HA ALA A 4 39.682 23.092 17.435 1.00 10.00 H new ATOM 0 HB1 ALA A 4 40.968 23.541 15.371 1.00 10.00 H new ATOM 0 HB2 ALA A 4 41.657 22.155 16.251 1.00 10.00 H new ATOM 0 HB3 ALA A 4 40.661 21.883 14.801 1.00 10.00 H new ATOM 40 N ALA A 5 37.567 22.136 15.130 1.00 10.00 N ATOM 41 CA ALA A 5 36.296 22.398 14.504 1.00 10.00 C ATOM 42 C ALA A 5 35.139 22.596 15.553 1.00 10.00 C ATOM 43 O ALA A 5 34.082 23.160 15.217 1.00 10.00 O ATOM 44 CB ALA A 5 35.994 21.200 13.612 1.00 10.00 C ATOM 0 H ALA A 5 37.932 21.211 14.903 1.00 10.00 H new ATOM 0 HA ALA A 5 36.352 23.326 13.936 1.00 10.00 H new ATOM 0 HB1 ALA A 5 35.037 21.350 13.113 1.00 10.00 H new ATOM 0 HB2 ALA A 5 36.781 21.095 12.865 1.00 10.00 H new ATOM 0 HB3 ALA A 5 35.948 20.296 14.220 1.00 10.00 H new ATOM 50 N VAL A 6 35.433 22.175 16.763 1.00 10.00 N ATOM 51 CA VAL A 6 34.534 22.387 17.997 1.00 10.00 C ATOM 52 C VAL A 6 34.963 23.597 18.845 1.00 10.00 C ATOM 53 O VAL A 6 34.669 23.636 20.060 1.00 10.00 O ATOM 54 CB VAL A 6 34.461 21.074 18.827 1.00 10.00 C ATOM 55 CG1 VAL A 6 33.165 20.963 19.663 1.00 10.00 C ATOM 56 CG2 VAL A 6 34.446 19.898 17.953 1.00 10.00 C ATOM 0 H VAL A 6 36.293 21.669 16.975 1.00 10.00 H new ATOM 0 HA VAL A 6 33.530 22.628 17.647 1.00 10.00 H new ATOM 0 HB VAL A 6 35.339 21.107 19.473 1.00 10.00 H new ATOM 0 HG11 VAL A 6 33.171 20.026 20.221 1.00 10.00 H new ATOM 0 HG12 VAL A 6 33.108 21.800 20.359 1.00 10.00 H new ATOM 0 HG13 VAL A 6 32.301 20.985 18.999 1.00 10.00 H new ATOM 0 HG21 VAL A 6 34.395 18.994 18.560 1.00 10.00 H new ATOM 0 HG22 VAL A 6 33.577 19.944 17.296 1.00 10.00 H new ATOM 0 HG23 VAL A 6 35.355 19.880 17.352 1.00 10.00 H new ATOM 66 N ASP A 7 35.887 24.414 18.334 1.00 10.00 N ATOM 67 CA ASP A 7 36.506 25.623 18.865 1.00 10.00 C ATOM 68 C ASP A 7 37.435 25.240 20.013 1.00 10.00 C ATOM 69 O ASP A 7 37.470 25.910 21.072 1.00 10.00 O ATOM 70 CB ASP A 7 35.549 26.791 19.035 1.00 10.00 C ATOM 71 CG ASP A 7 36.237 28.121 19.171 1.00 10.00 C ATOM 72 OD1 ASP A 7 37.451 28.371 18.835 1.00 10.00 O ATOM 73 OD2 ASP A 7 35.570 29.068 19.661 1.00 10.00 O ATOM 0 H ASP A 7 36.268 24.210 17.410 1.00 10.00 H new ATOM 0 HA ASP A 7 37.163 26.083 18.127 1.00 10.00 H new ATOM 0 HB2 ASP A 7 34.876 26.826 18.178 1.00 10.00 H new ATOM 0 HB3 ASP A 7 34.933 26.619 19.917 1.00 10.00 H new ATOM 78 N THR A 8 38.087 24.072 19.935 1.00 10.00 N ATOM 79 CA THR A 8 38.932 23.579 21.028 1.00 10.00 C ATOM 80 C THR A 8 38.182 23.259 22.318 1.00 10.00 C ATOM 81 O THR A 8 38.600 23.809 23.322 1.00 10.00 O ATOM 82 CB THR A 8 40.169 24.428 21.194 1.00 10.00 C ATOM 83 OG1 THR A 8 40.782 24.540 19.925 1.00 10.00 O ATOM 84 CG2 THR A 8 41.259 23.862 22.118 1.00 10.00 C ATOM 0 H THR A 8 38.045 23.452 19.126 1.00 10.00 H new ATOM 0 HA THR A 8 39.287 22.593 20.727 1.00 10.00 H new ATOM 0 HB THR A 8 39.816 25.359 21.638 1.00 10.00 H new ATOM 0 HG1 THR A 8 41.590 25.089 19.999 1.00 10.00 H new ATOM 0 HG21 THR A 8 42.098 24.557 22.160 1.00 10.00 H new ATOM 0 HG22 THR A 8 40.852 23.724 23.120 1.00 10.00 H new ATOM 0 HG23 THR A 8 41.602 22.903 21.731 1.00 10.00 H new ATOM 92 N SER A 9 37.004 22.530 22.229 1.00 10.00 N ATOM 93 CA SER A 9 36.163 22.268 23.411 1.00 10.00 C ATOM 94 C SER A 9 36.877 21.476 24.497 1.00 10.00 C ATOM 95 O SER A 9 36.391 21.568 25.647 1.00 10.00 O ATOM 96 CB SER A 9 34.878 21.496 23.028 1.00 10.00 C ATOM 97 OG SER A 9 35.287 20.197 22.706 1.00 10.00 O ATOM 0 H SER A 9 36.645 22.133 21.361 1.00 10.00 H new ATOM 0 HA SER A 9 35.918 23.254 23.805 1.00 10.00 H new ATOM 0 HB2 SER A 9 34.168 21.487 23.855 1.00 10.00 H new ATOM 0 HB3 SER A 9 34.377 21.968 22.183 1.00 10.00 H new ATOM 0 HG SER A 9 36.197 20.221 22.343 1.00 10.00 H new ATOM 103 N SER A 10 37.995 20.850 24.148 1.00 10.00 N ATOM 104 CA SER A 10 38.818 20.216 25.219 1.00 10.00 C ATOM 105 C SER A 10 39.256 21.060 26.370 1.00 10.00 C ATOM 106 O SER A 10 39.415 20.593 27.457 1.00 10.00 O ATOM 107 CB SER A 10 40.083 19.619 24.558 1.00 10.00 C ATOM 108 OG SER A 10 39.655 18.624 23.627 1.00 10.00 O ATOM 0 H SER A 10 38.353 20.759 23.197 1.00 10.00 H new ATOM 0 HA SER A 10 38.144 19.488 25.670 1.00 10.00 H new ATOM 0 HB2 SER A 10 40.654 20.397 24.051 1.00 10.00 H new ATOM 0 HB3 SER A 10 40.739 19.182 25.311 1.00 10.00 H new ATOM 0 HG SER A 10 40.437 18.227 23.189 1.00 10.00 H new ATOM 114 N GLU A 11 39.303 22.369 26.036 1.00 10.00 N ATOM 115 CA GLU A 11 39.678 23.357 27.020 1.00 10.00 C ATOM 116 C GLU A 11 38.496 23.785 27.850 1.00 10.00 C ATOM 117 O GLU A 11 38.561 23.943 29.060 1.00 10.00 O ATOM 118 CB GLU A 11 40.362 24.575 26.448 1.00 10.00 C ATOM 119 CG GLU A 11 41.848 24.291 26.150 1.00 10.00 C ATOM 120 CD GLU A 11 42.591 25.619 25.983 1.00 10.00 C ATOM 121 OE1 GLU A 11 42.318 26.379 24.989 1.00 10.00 O ATOM 122 OE2 GLU A 11 43.396 25.905 26.888 1.00 10.00 O ATOM 0 H GLU A 11 39.088 22.740 25.111 1.00 10.00 H new ATOM 0 HA GLU A 11 40.410 22.853 27.651 1.00 10.00 H new ATOM 0 HB2 GLU A 11 39.857 24.883 25.532 1.00 10.00 H new ATOM 0 HB3 GLU A 11 40.281 25.404 27.151 1.00 10.00 H new ATOM 0 HG2 GLU A 11 42.290 23.713 26.962 1.00 10.00 H new ATOM 0 HG3 GLU A 11 41.942 23.692 25.244 1.00 10.00 H new ATOM 129 N ILE A 12 37.323 23.948 27.277 1.00 10.00 N ATOM 130 CA ILE A 12 36.092 24.595 27.940 1.00 10.00 C ATOM 131 C ILE A 12 35.104 23.716 28.633 1.00 10.00 C ATOM 132 O ILE A 12 34.373 24.175 29.493 1.00 10.00 O ATOM 133 CB ILE A 12 35.414 25.618 27.035 1.00 10.00 C ATOM 134 CG1 ILE A 12 34.659 24.837 25.962 1.00 10.00 C ATOM 135 CG2 ILE A 12 36.336 26.783 26.552 1.00 10.00 C ATOM 136 CD1 ILE A 12 33.276 25.410 25.712 1.00 10.00 C ATOM 0 H ILE A 12 37.141 23.646 26.320 1.00 10.00 H new ATOM 0 HA ILE A 12 36.556 25.105 28.784 1.00 10.00 H new ATOM 0 HB ILE A 12 34.688 26.205 27.597 1.00 10.00 H new ATOM 0 HG12 ILE A 12 35.230 24.850 25.034 1.00 10.00 H new ATOM 0 HG13 ILE A 12 34.570 23.794 26.267 1.00 10.00 H new ATOM 0 HG21 ILE A 12 35.765 27.458 25.915 1.00 10.00 H new ATOM 0 HG22 ILE A 12 36.713 27.331 27.416 1.00 10.00 H new ATOM 0 HG23 ILE A 12 37.174 26.374 25.988 1.00 10.00 H new ATOM 0 HD11 ILE A 12 32.773 24.825 24.942 1.00 10.00 H new ATOM 0 HD12 ILE A 12 32.695 25.373 26.633 1.00 10.00 H new ATOM 0 HD13 ILE A 12 33.365 26.445 25.381 1.00 10.00 H new ATOM 148 N THR A 13 35.192 22.403 28.449 1.00 10.00 N ATOM 149 CA THR A 13 34.429 21.359 29.042 1.00 10.00 C ATOM 150 C THR A 13 34.394 21.451 30.569 1.00 10.00 C ATOM 151 O THR A 13 33.257 21.416 31.030 1.00 10.00 O ATOM 152 CB THR A 13 34.846 20.016 28.601 1.00 10.00 C ATOM 153 OG1 THR A 13 34.152 18.888 29.198 1.00 10.00 O ATOM 154 CG2 THR A 13 36.349 19.749 28.811 1.00 10.00 C ATOM 0 H THR A 13 35.885 22.023 27.804 1.00 10.00 H new ATOM 0 HA THR A 13 33.411 21.509 28.682 1.00 10.00 H new ATOM 0 HB THR A 13 34.578 20.064 27.545 1.00 10.00 H new ATOM 0 HG1 THR A 13 34.509 18.053 28.831 1.00 10.00 H new ATOM 0 HG21 THR A 13 36.592 18.744 28.466 1.00 10.00 H new ATOM 0 HG22 THR A 13 36.930 20.477 28.245 1.00 10.00 H new ATOM 0 HG23 THR A 13 36.590 19.837 29.870 1.00 10.00 H new ATOM 162 N THR A 14 35.418 21.807 31.354 1.00 10.00 N ATOM 163 CA THR A 14 35.235 22.085 32.789 1.00 10.00 C ATOM 164 C THR A 14 34.397 23.377 33.024 1.00 10.00 C ATOM 165 O THR A 14 33.452 23.378 33.896 1.00 10.00 O ATOM 166 CB THR A 14 36.620 22.159 33.505 1.00 10.00 C ATOM 167 OG1 THR A 14 37.371 21.025 33.310 1.00 10.00 O ATOM 168 CG2 THR A 14 36.452 22.271 34.983 1.00 10.00 C ATOM 0 H THR A 14 36.378 21.910 31.025 1.00 10.00 H new ATOM 0 HA THR A 14 34.669 21.262 33.225 1.00 10.00 H new ATOM 0 HB THR A 14 37.116 23.031 33.078 1.00 10.00 H new ATOM 0 HG1 THR A 14 38.229 21.117 33.774 1.00 10.00 H new ATOM 0 HG21 THR A 14 37.432 22.321 35.458 1.00 10.00 H new ATOM 0 HG22 THR A 14 35.889 23.174 35.218 1.00 10.00 H new ATOM 0 HG23 THR A 14 35.913 21.400 35.355 1.00 10.00 H new ATOM 176 N LYS A 15 34.675 24.475 32.386 1.00 10.00 N ATOM 177 CA LYS A 15 33.836 25.694 32.402 1.00 10.00 C ATOM 178 C LYS A 15 32.327 25.498 31.985 1.00 10.00 C ATOM 179 O LYS A 15 31.416 25.974 32.603 1.00 10.00 O ATOM 180 CB LYS A 15 34.345 26.783 31.392 1.00 10.00 C ATOM 181 CG LYS A 15 35.861 27.088 31.446 1.00 10.00 C ATOM 182 CD LYS A 15 36.166 28.193 30.420 1.00 10.00 C ATOM 183 CE LYS A 15 37.585 28.745 30.443 1.00 10.00 C ATOM 184 NZ LYS A 15 37.673 30.199 30.706 1.00 10.00 N ATOM 0 H LYS A 15 35.513 24.577 31.814 1.00 10.00 H new ATOM 0 HA LYS A 15 33.911 25.984 33.450 1.00 10.00 H new ATOM 0 HB2 LYS A 15 34.093 26.462 30.381 1.00 10.00 H new ATOM 0 HB3 LYS A 15 33.800 27.708 31.578 1.00 10.00 H new ATOM 0 HG2 LYS A 15 36.149 27.409 32.447 1.00 10.00 H new ATOM 0 HG3 LYS A 15 36.438 26.191 31.221 1.00 10.00 H new ATOM 0 HD2 LYS A 15 35.964 27.802 29.423 1.00 10.00 H new ATOM 0 HD3 LYS A 15 35.473 29.018 30.585 1.00 10.00 H new ATOM 0 HE2 LYS A 15 38.155 28.215 31.206 1.00 10.00 H new ATOM 0 HE3 LYS A 15 38.060 28.532 29.485 1.00 10.00 H new ATOM 0 HZ1 LYS A 15 38.671 30.492 30.705 1.00 10.00 H new ATOM 0 HZ2 LYS A 15 37.159 30.717 29.965 1.00 10.00 H new ATOM 0 HZ3 LYS A 15 37.251 30.410 31.633 1.00 10.00 H new ATOM 198 N ASP A 16 32.065 24.566 31.030 1.00 10.00 N ATOM 199 CA ASP A 16 30.804 23.973 30.693 1.00 10.00 C ATOM 200 C ASP A 16 30.129 23.163 31.872 1.00 10.00 C ATOM 201 O ASP A 16 28.914 23.239 32.068 1.00 10.00 O ATOM 202 CB ASP A 16 30.879 23.184 29.407 1.00 10.00 C ATOM 203 CG ASP A 16 29.484 22.738 29.023 1.00 10.00 C ATOM 204 OD1 ASP A 16 28.677 23.528 28.563 1.00 10.00 O ATOM 205 OD2 ASP A 16 29.221 21.530 29.137 1.00 10.00 O ATOM 0 H ASP A 16 32.815 24.200 30.444 1.00 10.00 H new ATOM 0 HA ASP A 16 30.127 24.809 30.519 1.00 10.00 H new ATOM 0 HB2 ASP A 16 31.311 23.795 28.614 1.00 10.00 H new ATOM 0 HB3 ASP A 16 31.530 22.319 29.533 1.00 10.00 H new ATOM 210 N LEU A 17 30.976 22.468 32.678 1.00 10.00 N ATOM 211 CA LEU A 17 30.432 21.483 33.566 1.00 10.00 C ATOM 212 C LEU A 17 30.171 22.120 34.906 1.00 10.00 C ATOM 213 O LEU A 17 29.451 21.598 35.682 1.00 10.00 O ATOM 214 CB LEU A 17 31.190 20.134 33.488 1.00 10.00 C ATOM 215 CG LEU A 17 30.756 19.345 32.296 1.00 10.00 C ATOM 216 CD1 LEU A 17 31.764 18.217 32.033 1.00 10.00 C ATOM 217 CD2 LEU A 17 29.382 18.725 32.520 1.00 10.00 C ATOM 0 H LEU A 17 31.989 22.584 32.712 1.00 10.00 H new ATOM 0 HA LEU A 17 29.444 21.143 33.254 1.00 10.00 H new ATOM 0 HB2 LEU A 17 32.263 20.318 33.436 1.00 10.00 H new ATOM 0 HB3 LEU A 17 31.009 19.558 34.396 1.00 10.00 H new ATOM 0 HG LEU A 17 30.706 20.021 31.443 1.00 10.00 H new ATOM 0 HD11 LEU A 17 31.447 17.641 31.163 1.00 10.00 H new ATOM 0 HD12 LEU A 17 32.749 18.645 31.846 1.00 10.00 H new ATOM 0 HD13 LEU A 17 31.813 17.562 32.903 1.00 10.00 H new ATOM 0 HD21 LEU A 17 29.091 18.157 31.637 1.00 10.00 H new ATOM 0 HD22 LEU A 17 29.419 18.061 33.383 1.00 10.00 H new ATOM 0 HD23 LEU A 17 28.652 19.514 32.700 1.00 10.00 H new ATOM 229 N LYS A 18 30.679 23.311 35.196 1.00 10.00 N ATOM 230 CA LYS A 18 30.296 24.244 36.284 1.00 10.00 C ATOM 231 C LYS A 18 29.053 24.908 35.790 1.00 10.00 C ATOM 232 O LYS A 18 28.188 25.128 36.673 1.00 10.00 O ATOM 233 CB LYS A 18 31.363 25.278 36.659 1.00 10.00 C ATOM 234 CG LYS A 18 32.386 24.742 37.675 1.00 10.00 C ATOM 235 CD LYS A 18 33.447 23.833 36.994 1.00 10.00 C ATOM 236 CE LYS A 18 34.438 23.469 38.108 1.00 10.00 C ATOM 237 NZ LYS A 18 35.270 24.603 38.672 1.00 10.00 N ATOM 0 H LYS A 18 31.438 23.696 34.634 1.00 10.00 H new ATOM 0 HA LYS A 18 30.158 23.689 37.212 1.00 10.00 H new ATOM 0 HB2 LYS A 18 31.886 25.596 35.757 1.00 10.00 H new ATOM 0 HB3 LYS A 18 30.876 26.161 37.073 1.00 10.00 H new ATOM 0 HG2 LYS A 18 32.884 25.578 38.166 1.00 10.00 H new ATOM 0 HG3 LYS A 18 31.868 24.179 38.451 1.00 10.00 H new ATOM 0 HD2 LYS A 18 32.987 22.941 36.569 1.00 10.00 H new ATOM 0 HD3 LYS A 18 33.946 24.354 36.177 1.00 10.00 H new ATOM 0 HE2 LYS A 18 33.879 23.016 38.927 1.00 10.00 H new ATOM 0 HE3 LYS A 18 35.116 22.706 37.725 1.00 10.00 H new ATOM 0 HZ1 LYS A 18 36.082 24.213 39.191 1.00 10.00 H new ATOM 0 HZ2 LYS A 18 35.612 25.203 37.894 1.00 10.00 H new ATOM 0 HZ3 LYS A 18 34.688 25.173 39.318 1.00 10.00 H new ATOM 251 N GLU A 19 28.828 25.175 34.486 1.00 10.00 N ATOM 252 CA GLU A 19 27.490 25.661 34.078 1.00 10.00 C ATOM 253 C GLU A 19 26.344 24.677 34.279 1.00 10.00 C ATOM 254 O GLU A 19 25.355 24.992 34.919 1.00 10.00 O ATOM 255 CB GLU A 19 27.650 26.089 32.614 1.00 10.00 C ATOM 256 CG GLU A 19 26.495 27.030 32.220 1.00 10.00 C ATOM 257 CD GLU A 19 26.523 27.614 30.816 1.00 10.00 C ATOM 258 OE1 GLU A 19 26.445 26.831 29.878 1.00 10.00 O ATOM 259 OE2 GLU A 19 26.773 28.842 30.706 1.00 10.00 O ATOM 0 H GLU A 19 29.510 25.071 33.735 1.00 10.00 H new ATOM 0 HA GLU A 19 27.187 26.484 34.726 1.00 10.00 H new ATOM 0 HB2 GLU A 19 28.606 26.593 32.475 1.00 10.00 H new ATOM 0 HB3 GLU A 19 27.655 25.212 31.967 1.00 10.00 H new ATOM 0 HG2 GLU A 19 25.559 26.485 32.341 1.00 10.00 H new ATOM 0 HG3 GLU A 19 26.476 27.857 32.930 1.00 10.00 H new ATOM 266 N LYS A 20 26.576 23.416 33.868 1.00 10.00 N ATOM 267 CA LYS A 20 25.640 22.302 33.922 1.00 10.00 C ATOM 268 C LYS A 20 25.401 21.887 35.395 1.00 10.00 C ATOM 269 O LYS A 20 24.442 21.144 35.562 1.00 10.00 O ATOM 270 CB LYS A 20 26.224 21.234 33.076 1.00 10.00 C ATOM 271 CG LYS A 20 26.341 21.519 31.578 1.00 10.00 C ATOM 272 CD LYS A 20 25.033 21.530 30.835 1.00 10.00 C ATOM 273 CE LYS A 20 25.162 21.488 29.278 1.00 10.00 C ATOM 274 NZ LYS A 20 25.988 22.436 28.526 1.00 10.00 N ATOM 0 H LYS A 20 27.474 23.143 33.469 1.00 10.00 H new ATOM 0 HA LYS A 20 24.651 22.552 33.537 1.00 10.00 H new ATOM 0 HB2 LYS A 20 27.220 21.008 33.456 1.00 10.00 H new ATOM 0 HB3 LYS A 20 25.622 20.334 33.203 1.00 10.00 H new ATOM 0 HG2 LYS A 20 26.828 22.485 31.443 1.00 10.00 H new ATOM 0 HG3 LYS A 20 26.992 20.768 31.129 1.00 10.00 H new ATOM 0 HD2 LYS A 20 24.440 20.675 31.159 1.00 10.00 H new ATOM 0 HD3 LYS A 20 24.480 22.426 31.115 1.00 10.00 H new ATOM 0 HE2 LYS A 20 25.522 20.491 29.023 1.00 10.00 H new ATOM 0 HE3 LYS A 20 24.151 21.573 28.880 1.00 10.00 H new ATOM 0 HZ1 LYS A 20 26.189 22.049 27.582 1.00 10.00 H new ATOM 0 HZ2 LYS A 20 25.480 23.338 28.429 1.00 10.00 H new ATOM 0 HZ3 LYS A 20 26.882 22.595 29.032 1.00 10.00 H new ATOM 288 N LYS A 21 26.266 22.247 36.357 1.00 10.00 N ATOM 289 CA LYS A 21 26.155 22.111 37.797 1.00 10.00 C ATOM 290 C LYS A 21 25.521 23.361 38.481 1.00 10.00 C ATOM 291 O LYS A 21 25.149 23.171 39.597 1.00 10.00 O ATOM 292 CB LYS A 21 27.527 21.615 38.289 1.00 10.00 C ATOM 293 CG LYS A 21 27.766 20.205 37.730 1.00 10.00 C ATOM 294 CD LYS A 21 29.072 19.637 38.264 1.00 10.00 C ATOM 295 CE LYS A 21 29.470 18.313 37.540 1.00 10.00 C ATOM 296 NZ LYS A 21 28.382 17.271 37.716 1.00 10.00 N ATOM 0 H LYS A 21 27.151 22.686 36.105 1.00 10.00 H new ATOM 0 HA LYS A 21 25.423 21.363 38.103 1.00 10.00 H new ATOM 0 HB2 LYS A 21 28.315 22.292 37.959 1.00 10.00 H new ATOM 0 HB3 LYS A 21 27.556 21.600 39.379 1.00 10.00 H new ATOM 0 HG2 LYS A 21 26.938 19.552 38.007 1.00 10.00 H new ATOM 0 HG3 LYS A 21 27.795 20.239 36.641 1.00 10.00 H new ATOM 0 HD2 LYS A 21 29.866 20.373 38.138 1.00 10.00 H new ATOM 0 HD3 LYS A 21 28.977 19.451 39.334 1.00 10.00 H new ATOM 0 HE2 LYS A 21 29.632 18.505 36.479 1.00 10.00 H new ATOM 0 HE3 LYS A 21 30.411 17.938 37.943 1.00 10.00 H new ATOM 0 HZ1 LYS A 21 28.702 16.365 37.318 1.00 10.00 H new ATOM 0 HZ2 LYS A 21 28.176 17.151 38.728 1.00 10.00 H new ATOM 0 HZ3 LYS A 21 27.521 17.581 37.222 1.00 10.00 H new ATOM 310 N GLU A 22 25.567 24.460 37.830 1.00 10.00 N ATOM 311 CA GLU A 22 24.949 25.745 38.278 1.00 10.00 C ATOM 312 C GLU A 22 23.510 25.913 37.838 1.00 10.00 C ATOM 313 O GLU A 22 22.691 25.935 38.705 1.00 10.00 O ATOM 314 CB GLU A 22 25.770 27.048 37.883 1.00 10.00 C ATOM 315 CG GLU A 22 25.004 28.293 38.210 1.00 10.00 C ATOM 316 CD GLU A 22 26.052 29.395 38.501 1.00 10.00 C ATOM 317 OE1 GLU A 22 26.423 29.481 39.679 1.00 10.00 O ATOM 318 OE2 GLU A 22 26.499 30.027 37.538 1.00 10.00 O ATOM 0 H GLU A 22 26.043 24.541 36.931 1.00 10.00 H new ATOM 0 HA GLU A 22 24.976 25.653 39.364 1.00 10.00 H new ATOM 0 HB2 GLU A 22 26.723 27.055 38.413 1.00 10.00 H new ATOM 0 HB3 GLU A 22 25.998 27.028 36.817 1.00 10.00 H new ATOM 0 HG2 GLU A 22 24.360 28.581 37.379 1.00 10.00 H new ATOM 0 HG3 GLU A 22 24.358 28.135 39.074 1.00 10.00 H new ATOM 325 N VAL A 23 23.226 25.731 36.577 1.00 10.00 N ATOM 326 CA VAL A 23 21.933 25.689 35.938 1.00 10.00 C ATOM 327 C VAL A 23 21.098 24.540 36.441 1.00 10.00 C ATOM 328 O VAL A 23 19.886 24.728 36.630 1.00 10.00 O ATOM 329 CB VAL A 23 22.076 25.513 34.423 1.00 10.00 C ATOM 330 CG1 VAL A 23 22.258 24.068 33.929 1.00 10.00 C ATOM 331 CG2 VAL A 23 20.797 26.126 33.720 1.00 10.00 C ATOM 0 H VAL A 23 23.974 25.593 35.897 1.00 10.00 H new ATOM 0 HA VAL A 23 21.447 26.636 36.175 1.00 10.00 H new ATOM 0 HB VAL A 23 22.999 26.029 34.159 1.00 10.00 H new ATOM 0 HG11 VAL A 23 22.349 24.064 32.843 1.00 10.00 H new ATOM 0 HG12 VAL A 23 23.160 23.644 34.370 1.00 10.00 H new ATOM 0 HG13 VAL A 23 21.395 23.471 34.223 1.00 10.00 H new ATOM 0 HG21 VAL A 23 20.884 26.008 32.640 1.00 10.00 H new ATOM 0 HG22 VAL A 23 19.905 25.607 34.071 1.00 10.00 H new ATOM 0 HG23 VAL A 23 20.720 27.185 33.964 1.00 10.00 H new ATOM 341 N VAL A 24 21.755 23.439 36.788 1.00 10.00 N ATOM 342 CA VAL A 24 20.984 22.320 37.324 1.00 10.00 C ATOM 343 C VAL A 24 20.562 22.492 38.789 1.00 10.00 C ATOM 344 O VAL A 24 19.480 22.073 39.198 1.00 10.00 O ATOM 345 CB VAL A 24 21.611 20.980 37.018 1.00 10.00 C ATOM 346 CG1 VAL A 24 22.633 20.498 38.095 1.00 10.00 C ATOM 347 CG2 VAL A 24 20.678 19.898 36.610 1.00 10.00 C ATOM 0 H VAL A 24 22.762 23.297 36.715 1.00 10.00 H new ATOM 0 HA VAL A 24 20.040 22.333 36.779 1.00 10.00 H new ATOM 0 HB VAL A 24 22.179 21.199 36.114 1.00 10.00 H new ATOM 0 HG11 VAL A 24 23.039 19.529 37.804 1.00 10.00 H new ATOM 0 HG12 VAL A 24 23.444 21.222 38.177 1.00 10.00 H new ATOM 0 HG13 VAL A 24 22.131 20.406 39.058 1.00 10.00 H new ATOM 0 HG21 VAL A 24 21.242 18.985 36.417 1.00 10.00 H new ATOM 0 HG22 VAL A 24 19.958 19.718 37.409 1.00 10.00 H new ATOM 0 HG23 VAL A 24 20.149 20.196 35.705 1.00 10.00 H new ATOM 357 N GLU A 25 21.336 23.232 39.536 1.00 10.00 N ATOM 358 CA GLU A 25 20.958 23.758 40.861 1.00 10.00 C ATOM 359 C GLU A 25 20.006 24.970 40.773 1.00 10.00 C ATOM 360 O GLU A 25 19.236 25.174 41.712 1.00 10.00 O ATOM 361 CB GLU A 25 22.242 23.861 41.843 1.00 10.00 C ATOM 362 CG GLU A 25 22.978 22.498 42.220 1.00 10.00 C ATOM 363 CD GLU A 25 22.061 21.645 43.152 1.00 10.00 C ATOM 364 OE1 GLU A 25 21.971 22.032 44.321 1.00 10.00 O ATOM 365 OE2 GLU A 25 21.690 20.487 42.826 1.00 10.00 O ATOM 0 H GLU A 25 22.277 23.505 39.250 1.00 10.00 H new ATOM 0 HA GLU A 25 20.323 23.035 41.374 1.00 10.00 H new ATOM 0 HB2 GLU A 25 22.972 24.522 41.377 1.00 10.00 H new ATOM 0 HB3 GLU A 25 21.923 24.340 42.768 1.00 10.00 H new ATOM 0 HG2 GLU A 25 23.214 21.938 41.315 1.00 10.00 H new ATOM 0 HG3 GLU A 25 23.924 22.710 42.719 1.00 10.00 H new ATOM 372 N GLU A 26 19.993 25.703 39.689 1.00 10.00 N ATOM 373 CA GLU A 26 19.077 26.881 39.448 1.00 10.00 C ATOM 374 C GLU A 26 17.674 26.320 39.107 1.00 10.00 C ATOM 375 O GLU A 26 16.646 26.881 39.458 1.00 10.00 O ATOM 376 CB GLU A 26 19.685 27.908 38.504 1.00 10.00 C ATOM 377 CG GLU A 26 20.706 28.762 39.177 1.00 10.00 C ATOM 378 CD GLU A 26 20.165 29.798 40.279 1.00 10.00 C ATOM 379 OE1 GLU A 26 19.012 30.211 40.138 1.00 10.00 O ATOM 380 OE2 GLU A 26 20.846 30.124 41.280 1.00 10.00 O ATOM 0 H GLU A 26 20.621 25.525 38.905 1.00 10.00 H new ATOM 0 HA GLU A 26 18.946 27.493 40.341 1.00 10.00 H new ATOM 0 HB2 GLU A 26 20.144 27.395 37.659 1.00 10.00 H new ATOM 0 HB3 GLU A 26 18.894 28.541 38.101 1.00 10.00 H new ATOM 0 HG2 GLU A 26 21.436 28.108 39.654 1.00 10.00 H new ATOM 0 HG3 GLU A 26 21.237 29.327 38.410 1.00 10.00 H new ATOM 387 N ALA A 27 17.638 25.183 38.370 1.00 10.00 N ATOM 388 CA ALA A 27 16.398 24.508 38.074 1.00 10.00 C ATOM 389 C ALA A 27 15.552 24.060 39.217 1.00 10.00 C ATOM 390 O ALA A 27 14.344 24.131 39.157 1.00 10.00 O ATOM 391 CB ALA A 27 16.755 23.327 37.145 1.00 10.00 C ATOM 0 H ALA A 27 18.466 24.732 37.980 1.00 10.00 H new ATOM 0 HA ALA A 27 15.747 25.251 37.613 1.00 10.00 H new ATOM 0 HB1 ALA A 27 15.848 22.779 36.888 1.00 10.00 H new ATOM 0 HB2 ALA A 27 17.219 23.707 36.235 1.00 10.00 H new ATOM 0 HB3 ALA A 27 17.450 22.660 37.655 1.00 10.00 H new