USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 194 hydrogens (2 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ILE N :NH3+ 141:sc= 0.0129 (180deg=-0.197) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 22:sc= 1.09 USER MOD Single : A 15 LYS NZ :NH3+ 157:sc= -0.633 (180deg=-1.75) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 1.310 -0.703 -0.032 1.00 3.51 N ATOM 2 CA ILE A 1 2.214 -0.430 -1.142 1.00 43.33 C ATOM 3 C ILE A 1 3.601 -1.005 -0.876 1.00 42.01 C ATOM 4 O ILE A 1 4.066 -1.034 0.264 1.00 54.31 O ATOM 5 CB ILE A 1 2.340 1.082 -1.407 1.00 41.14 C ATOM 6 CG1 ILE A 1 3.175 1.334 -2.665 1.00 20.23 C ATOM 7 CG2 ILE A 1 2.958 1.781 -0.206 1.00 24.02 C ATOM 8 CD1 ILE A 1 2.590 0.712 -3.913 1.00 71.41 C ATOM 0 H1 ILE A 1 0.703 0.125 0.133 1.00 3.51 H new ATOM 0 H2 ILE A 1 0.718 -1.527 -0.261 1.00 3.51 H new ATOM 0 H3 ILE A 1 1.864 -0.903 0.826 1.00 3.51 H new ATOM 0 HA ILE A 1 1.787 -0.911 -2.022 1.00 43.33 H new ATOM 0 HB ILE A 1 1.343 1.492 -1.567 1.00 41.14 H new ATOM 0 HG12 ILE A 1 3.274 2.409 -2.817 1.00 20.23 H new ATOM 0 HG13 ILE A 1 4.180 0.941 -2.509 1.00 20.23 H new ATOM 0 HG21 ILE A 1 3.040 2.849 -0.409 1.00 24.02 H new ATOM 0 HG22 ILE A 1 2.328 1.626 0.670 1.00 24.02 H new ATOM 0 HG23 ILE A 1 3.950 1.370 -0.017 1.00 24.02 H new ATOM 0 HD11 ILE A 1 3.234 0.931 -4.765 1.00 71.41 H new ATOM 0 HD12 ILE A 1 2.517 -0.368 -3.782 1.00 71.41 H new ATOM 0 HD13 ILE A 1 1.597 1.124 -4.093 1.00 71.41 H new ATOM 20 N LYS A 2 4.260 -1.461 -1.936 1.00 71.20 N ATOM 21 CA LYS A 2 5.596 -2.033 -1.819 1.00 70.33 C ATOM 22 C LYS A 2 6.583 -1.298 -2.721 1.00 21.55 C ATOM 23 O LYS A 2 6.261 -0.952 -3.857 1.00 65.52 O ATOM 24 CB LYS A 2 5.570 -3.520 -2.180 1.00 34.45 C ATOM 25 CG LYS A 2 6.812 -4.275 -1.739 1.00 31.12 C ATOM 26 CD LYS A 2 6.546 -5.767 -1.622 1.00 43.35 C ATOM 27 CE LYS A 2 6.099 -6.145 -0.219 1.00 32.21 C ATOM 28 NZ LYS A 2 5.215 -7.344 -0.223 1.00 11.21 N ATOM 0 H LYS A 2 3.890 -1.445 -2.886 1.00 71.20 H new ATOM 0 HA LYS A 2 5.922 -1.922 -0.785 1.00 70.33 H new ATOM 0 HB2 LYS A 2 4.694 -3.981 -1.724 1.00 34.45 H new ATOM 0 HB3 LYS A 2 5.458 -3.621 -3.259 1.00 34.45 H new ATOM 0 HG2 LYS A 2 7.616 -4.103 -2.454 1.00 31.12 H new ATOM 0 HG3 LYS A 2 7.152 -3.889 -0.778 1.00 31.12 H new ATOM 0 HD2 LYS A 2 5.779 -6.058 -2.340 1.00 43.35 H new ATOM 0 HD3 LYS A 2 7.450 -6.320 -1.878 1.00 43.35 H new ATOM 0 HE2 LYS A 2 6.974 -6.341 0.401 1.00 32.21 H new ATOM 0 HE3 LYS A 2 5.570 -5.305 0.232 1.00 32.21 H new ATOM 0 HZ1 LYS A 2 4.932 -7.570 0.752 1.00 11.21 H new ATOM 0 HZ2 LYS A 2 4.368 -7.149 -0.793 1.00 11.21 H new ATOM 0 HZ3 LYS A 2 5.728 -8.152 -0.630 1.00 11.21 H new ATOM 42 N SER A 3 7.786 -1.065 -2.206 1.00 42.31 N ATOM 43 CA SER A 3 8.820 -0.369 -2.964 1.00 74.00 C ATOM 44 C SER A 3 9.764 -1.363 -3.634 1.00 1.34 C ATOM 45 O SER A 3 10.316 -2.249 -2.981 1.00 61.10 O ATOM 46 CB SER A 3 9.611 0.566 -2.048 1.00 1.40 C ATOM 47 OG SER A 3 10.848 0.929 -2.636 1.00 4.31 O ATOM 0 H SER A 3 8.069 -1.348 -1.268 1.00 42.31 H new ATOM 0 HA SER A 3 8.332 0.221 -3.740 1.00 74.00 H new ATOM 0 HB2 SER A 3 9.025 1.462 -1.844 1.00 1.40 H new ATOM 0 HB3 SER A 3 9.789 0.077 -1.090 1.00 1.40 H new ATOM 0 HG SER A 3 11.334 1.528 -2.032 1.00 4.31 H new ATOM 53 N CYS A 4 9.945 -1.208 -4.941 1.00 23.21 N ATOM 54 CA CYS A 4 10.822 -2.091 -5.701 1.00 52.45 C ATOM 55 C CYS A 4 11.755 -1.286 -6.601 1.00 64.14 C ATOM 56 O CYS A 4 11.354 -0.283 -7.190 1.00 12.35 O ATOM 57 CB CYS A 4 9.994 -3.062 -6.545 1.00 64.41 C ATOM 58 SG CYS A 4 8.787 -4.036 -5.589 1.00 4.52 S ATOM 0 H CYS A 4 9.496 -0.479 -5.496 1.00 23.21 H new ATOM 0 HA CYS A 4 11.427 -2.659 -4.994 1.00 52.45 H new ATOM 0 HB2 CYS A 4 9.464 -2.498 -7.312 1.00 64.41 H new ATOM 0 HB3 CYS A 4 10.669 -3.745 -7.061 1.00 64.41 H new ATOM 63 N GLU A 5 13.003 -1.735 -6.703 1.00 14.01 N ATOM 64 CA GLU A 5 13.993 -1.056 -7.531 1.00 30.44 C ATOM 65 C GLU A 5 15.081 -2.026 -7.983 1.00 30.34 C ATOM 66 O GLU A 5 15.334 -3.041 -7.332 1.00 43.12 O ATOM 67 CB GLU A 5 14.620 0.109 -6.762 1.00 62.23 C ATOM 68 CG GLU A 5 15.605 -0.328 -5.691 1.00 70.40 C ATOM 69 CD GLU A 5 16.028 0.813 -4.787 1.00 21.12 C ATOM 70 OE1 GLU A 5 16.114 1.958 -5.278 1.00 71.14 O ATOM 71 OE2 GLU A 5 16.274 0.562 -3.589 1.00 33.34 O ATOM 0 H GLU A 5 13.352 -2.565 -6.223 1.00 14.01 H new ATOM 0 HA GLU A 5 13.486 -0.668 -8.415 1.00 30.44 H new ATOM 0 HB2 GLU A 5 15.130 0.766 -7.467 1.00 62.23 H new ATOM 0 HB3 GLU A 5 13.827 0.695 -6.297 1.00 62.23 H new ATOM 0 HG2 GLU A 5 15.154 -1.116 -5.088 1.00 70.40 H new ATOM 0 HG3 GLU A 5 16.487 -0.756 -6.167 1.00 70.40 H new ATOM 78 N THR A 6 15.722 -1.707 -9.103 1.00 31.31 N ATOM 79 CA THR A 6 16.781 -2.550 -9.644 1.00 10.22 C ATOM 80 C THR A 6 18.154 -1.940 -9.387 1.00 41.40 C ATOM 81 O THR A 6 18.291 -0.722 -9.266 1.00 14.05 O ATOM 82 CB THR A 6 16.605 -2.771 -11.158 1.00 51.41 C ATOM 83 OG1 THR A 6 17.521 -3.771 -11.617 1.00 43.41 O ATOM 84 CG2 THR A 6 16.834 -1.476 -11.924 1.00 34.21 C ATOM 0 H THR A 6 15.526 -0.871 -9.653 1.00 31.31 H new ATOM 0 HA THR A 6 16.712 -3.511 -9.134 1.00 10.22 H new ATOM 0 HB THR A 6 15.583 -3.105 -11.338 1.00 51.41 H new ATOM 0 HG1 THR A 6 17.794 -4.335 -10.864 1.00 43.41 H new ATOM 0 HG21 THR A 6 16.704 -1.657 -12.991 1.00 34.21 H new ATOM 0 HG22 THR A 6 16.116 -0.726 -11.593 1.00 34.21 H new ATOM 0 HG23 THR A 6 17.846 -1.117 -11.737 1.00 34.21 H new ATOM 92 N PHE A 7 19.170 -2.793 -9.306 1.00 12.31 N ATOM 93 CA PHE A 7 20.534 -2.337 -9.063 1.00 55.22 C ATOM 94 C PHE A 7 21.506 -2.981 -10.047 1.00 74.22 C ATOM 95 O PHE A 7 21.174 -3.965 -10.710 1.00 13.34 O ATOM 96 CB PHE A 7 20.954 -2.660 -7.628 1.00 10.01 C ATOM 97 CG PHE A 7 20.575 -4.046 -7.190 1.00 4.10 C ATOM 98 CD1 PHE A 7 21.348 -5.137 -7.554 1.00 2.14 C ATOM 99 CD2 PHE A 7 19.447 -4.258 -6.414 1.00 40.43 C ATOM 100 CE1 PHE A 7 21.002 -6.413 -7.153 1.00 35.35 C ATOM 101 CE2 PHE A 7 19.096 -5.532 -6.010 1.00 15.21 C ATOM 102 CZ PHE A 7 19.875 -6.611 -6.379 1.00 14.23 C ATOM 0 H PHE A 7 19.075 -3.804 -9.405 1.00 12.31 H new ATOM 0 HA PHE A 7 20.561 -1.257 -9.208 1.00 55.22 H new ATOM 0 HB2 PHE A 7 22.034 -2.542 -7.539 1.00 10.01 H new ATOM 0 HB3 PHE A 7 20.497 -1.937 -6.953 1.00 10.01 H new ATOM 0 HD1 PHE A 7 22.231 -4.988 -8.158 1.00 2.14 H new ATOM 0 HD2 PHE A 7 18.835 -3.418 -6.121 1.00 40.43 H new ATOM 0 HE1 PHE A 7 21.612 -7.255 -7.444 1.00 35.35 H new ATOM 0 HE2 PHE A 7 18.213 -5.684 -5.406 1.00 15.21 H new ATOM 0 HZ PHE A 7 19.604 -7.608 -6.063 1.00 14.23 H new ATOM 112 N ILE A 8 22.706 -2.419 -10.137 1.00 63.30 N ATOM 113 CA ILE A 8 23.727 -2.939 -11.039 1.00 54.31 C ATOM 114 C ILE A 8 24.750 -3.781 -10.285 1.00 11.01 C ATOM 115 O ILE A 8 25.412 -3.298 -9.366 1.00 15.11 O ATOM 116 CB ILE A 8 24.458 -1.801 -11.776 1.00 71.45 C ATOM 117 CG1 ILE A 8 23.448 -0.813 -12.364 1.00 63.21 C ATOM 118 CG2 ILE A 8 25.351 -2.368 -12.870 1.00 42.41 C ATOM 119 CD1 ILE A 8 22.549 -1.422 -13.417 1.00 20.42 C ATOM 0 H ILE A 8 22.996 -1.604 -9.597 1.00 63.30 H new ATOM 0 HA ILE A 8 23.214 -3.564 -11.770 1.00 54.31 H new ATOM 0 HB ILE A 8 25.085 -1.268 -11.061 1.00 71.45 H new ATOM 0 HG12 ILE A 8 22.832 -0.414 -11.559 1.00 63.21 H new ATOM 0 HG13 ILE A 8 23.987 0.028 -12.800 1.00 63.21 H new ATOM 0 HG21 ILE A 8 25.861 -1.552 -13.382 1.00 42.41 H new ATOM 0 HG22 ILE A 8 26.089 -3.037 -12.427 1.00 42.41 H new ATOM 0 HG23 ILE A 8 24.743 -2.922 -13.585 1.00 42.41 H new ATOM 0 HD11 ILE A 8 21.859 -0.664 -13.789 1.00 20.42 H new ATOM 0 HD12 ILE A 8 23.156 -1.796 -14.241 1.00 20.42 H new ATOM 0 HD13 ILE A 8 21.983 -2.245 -12.980 1.00 20.42 H new ATOM 131 N VAL A 9 24.876 -5.044 -10.681 1.00 3.41 N ATOM 132 CA VAL A 9 25.821 -5.953 -10.045 1.00 24.44 C ATOM 133 C VAL A 9 26.519 -6.832 -11.077 1.00 75.02 C ATOM 134 O VAL A 9 26.051 -6.970 -12.207 1.00 51.31 O ATOM 135 CB VAL A 9 25.123 -6.854 -9.008 1.00 51.23 C ATOM 136 CG1 VAL A 9 24.594 -6.023 -7.849 1.00 61.01 C ATOM 137 CG2 VAL A 9 24.001 -7.647 -9.662 1.00 43.20 C ATOM 0 H VAL A 9 24.335 -5.460 -11.439 1.00 3.41 H new ATOM 0 HA VAL A 9 26.562 -5.334 -9.538 1.00 24.44 H new ATOM 0 HB VAL A 9 25.854 -7.560 -8.614 1.00 51.23 H new ATOM 0 HG11 VAL A 9 24.104 -6.676 -7.127 1.00 61.01 H new ATOM 0 HG12 VAL A 9 25.422 -5.504 -7.366 1.00 61.01 H new ATOM 0 HG13 VAL A 9 23.876 -5.293 -8.223 1.00 61.01 H new ATOM 0 HG21 VAL A 9 23.519 -8.278 -8.916 1.00 43.20 H new ATOM 0 HG22 VAL A 9 23.268 -6.960 -10.085 1.00 43.20 H new ATOM 0 HG23 VAL A 9 24.412 -8.272 -10.455 1.00 43.20 H new ATOM 147 N ALA A 10 27.640 -7.425 -10.681 1.00 31.20 N ATOM 148 CA ALA A 10 28.401 -8.293 -11.571 1.00 73.02 C ATOM 149 C ALA A 10 27.822 -9.704 -11.590 1.00 14.41 C ATOM 150 O ALA A 10 28.229 -10.563 -10.808 1.00 33.31 O ATOM 151 CB ALA A 10 29.863 -8.326 -11.153 1.00 22.31 C ATOM 0 H ALA A 10 28.042 -7.320 -9.749 1.00 31.20 H new ATOM 0 HA ALA A 10 28.332 -7.887 -12.580 1.00 73.02 H new ATOM 0 HB1 ALA A 10 30.419 -8.978 -11.826 1.00 22.31 H new ATOM 0 HB2 ALA A 10 30.277 -7.319 -11.199 1.00 22.31 H new ATOM 0 HB3 ALA A 10 29.942 -8.705 -10.134 1.00 22.31 H new ATOM 157 N CYS A 11 26.869 -9.935 -12.487 1.00 21.20 N ATOM 158 CA CYS A 11 26.232 -11.241 -12.607 1.00 65.22 C ATOM 159 C CYS A 11 27.201 -12.267 -13.189 1.00 51.12 C ATOM 160 O CYS A 11 27.092 -13.463 -12.918 1.00 11.22 O ATOM 161 CB CYS A 11 24.985 -11.145 -13.488 1.00 11.44 C ATOM 162 SG CYS A 11 23.429 -10.976 -12.556 1.00 34.42 S ATOM 0 H CYS A 11 26.521 -9.234 -13.142 1.00 21.20 H new ATOM 0 HA CYS A 11 25.939 -11.568 -11.609 1.00 65.22 H new ATOM 0 HB2 CYS A 11 25.090 -10.291 -14.157 1.00 11.44 H new ATOM 0 HB3 CYS A 11 24.926 -12.035 -14.115 1.00 11.44 H new ATOM 167 N ASP A 12 28.148 -11.790 -13.990 1.00 74.31 N ATOM 168 CA ASP A 12 29.137 -12.665 -14.610 1.00 15.22 C ATOM 169 C ASP A 12 30.537 -12.353 -14.093 1.00 5.03 C ATOM 170 O ASP A 12 31.528 -12.883 -14.595 1.00 53.52 O ATOM 171 CB ASP A 12 29.097 -12.518 -16.132 1.00 14.54 C ATOM 172 CG ASP A 12 28.289 -13.614 -16.798 1.00 51.33 C ATOM 173 OD1 ASP A 12 28.780 -14.760 -16.856 1.00 70.23 O ATOM 174 OD2 ASP A 12 27.166 -13.325 -17.263 1.00 0.21 O ATOM 0 H ASP A 12 28.252 -10.803 -14.225 1.00 74.31 H new ATOM 0 HA ASP A 12 28.892 -13.694 -14.346 1.00 15.22 H new ATOM 0 HB2 ASP A 12 28.670 -11.549 -16.389 1.00 14.54 H new ATOM 0 HB3 ASP A 12 30.115 -12.532 -16.522 1.00 14.54 H new ATOM 179 N GLY A 13 30.612 -11.488 -13.085 1.00 64.34 N ATOM 180 CA GLY A 13 31.896 -11.120 -12.518 1.00 3.20 C ATOM 181 C GLY A 13 32.524 -9.935 -13.225 1.00 62.22 C ATOM 182 O GLY A 13 33.486 -9.347 -12.732 1.00 34.01 O ATOM 0 H GLY A 13 29.807 -11.036 -12.652 1.00 64.34 H new ATOM 0 HA2 GLY A 13 31.769 -10.883 -11.462 1.00 3.20 H new ATOM 0 HA3 GLY A 13 32.572 -11.973 -12.574 1.00 3.20 H new ATOM 186 N GLY A 14 31.980 -9.585 -14.387 1.00 1.33 N ATOM 187 CA GLY A 14 32.507 -8.465 -15.145 1.00 64.31 C ATOM 188 C GLY A 14 31.525 -7.951 -16.178 1.00 52.23 C ATOM 189 O GLY A 14 31.919 -7.336 -17.170 1.00 21.34 O ATOM 0 H GLY A 14 31.184 -10.057 -14.817 1.00 1.33 H new ATOM 0 HA2 GLY A 14 32.766 -7.657 -14.461 1.00 64.31 H new ATOM 0 HA3 GLY A 14 33.428 -8.768 -15.643 1.00 64.31 H new ATOM 193 N LYS A 15 30.241 -8.203 -15.948 1.00 73.14 N ATOM 194 CA LYS A 15 29.197 -7.762 -16.867 1.00 24.04 C ATOM 195 C LYS A 15 28.211 -6.835 -16.164 1.00 74.10 C ATOM 196 O LYS A 15 28.383 -6.504 -14.992 1.00 0.45 O ATOM 197 CB LYS A 15 28.456 -8.969 -17.446 1.00 51.32 C ATOM 198 CG LYS A 15 29.325 -9.852 -18.325 1.00 54.55 C ATOM 199 CD LYS A 15 28.499 -10.580 -19.373 1.00 22.02 C ATOM 200 CE LYS A 15 29.343 -11.574 -20.155 1.00 63.41 C ATOM 201 NZ LYS A 15 29.203 -12.959 -19.625 1.00 4.12 N ATOM 0 H LYS A 15 29.898 -8.711 -15.133 1.00 73.14 H new ATOM 0 HA LYS A 15 29.671 -7.211 -17.679 1.00 24.04 H new ATOM 0 HB2 LYS A 15 28.057 -9.567 -16.627 1.00 51.32 H new ATOM 0 HB3 LYS A 15 27.604 -8.617 -18.028 1.00 51.32 H new ATOM 0 HG2 LYS A 15 30.084 -9.243 -18.817 1.00 54.55 H new ATOM 0 HG3 LYS A 15 29.851 -10.579 -17.706 1.00 54.55 H new ATOM 0 HD2 LYS A 15 27.674 -11.103 -18.889 1.00 22.02 H new ATOM 0 HD3 LYS A 15 28.059 -9.856 -20.059 1.00 22.02 H new ATOM 0 HE2 LYS A 15 29.047 -11.555 -21.204 1.00 63.41 H new ATOM 0 HE3 LYS A 15 30.390 -11.273 -20.113 1.00 63.41 H new ATOM 0 HZ1 LYS A 15 29.451 -13.642 -20.369 1.00 4.12 H new ATOM 0 HZ2 LYS A 15 29.840 -13.086 -18.813 1.00 4.12 H new ATOM 0 HZ3 LYS A 15 28.221 -13.117 -19.323 1.00 4.12 H new ATOM 215 N ALA A 16 27.176 -6.421 -16.888 1.00 71.43 N ATOM 216 CA ALA A 16 26.160 -5.536 -16.333 1.00 1.21 C ATOM 217 C ALA A 16 24.843 -6.275 -16.121 1.00 25.51 C ATOM 218 O ALA A 16 24.242 -6.779 -17.070 1.00 43.35 O ATOM 219 CB ALA A 16 25.952 -4.335 -17.243 1.00 42.43 C ATOM 0 H ALA A 16 27.019 -6.685 -17.861 1.00 71.43 H new ATOM 0 HA ALA A 16 26.510 -5.186 -15.362 1.00 1.21 H new ATOM 0 HB1 ALA A 16 25.190 -3.683 -16.816 1.00 42.43 H new ATOM 0 HB2 ALA A 16 26.888 -3.785 -17.340 1.00 42.43 H new ATOM 0 HB3 ALA A 16 25.628 -4.675 -18.227 1.00 42.43 H new ATOM 225 N CYS A 17 24.400 -6.339 -14.870 1.00 5.43 N ATOM 226 CA CYS A 17 23.155 -7.018 -14.532 1.00 45.11 C ATOM 227 C CYS A 17 22.136 -6.035 -13.964 1.00 50.44 C ATOM 228 O CYS A 17 22.501 -4.999 -13.407 1.00 74.12 O ATOM 229 CB CYS A 17 23.418 -8.137 -13.522 1.00 42.14 C ATOM 230 SG CYS A 17 22.380 -9.614 -13.763 1.00 62.42 S ATOM 0 H CYS A 17 24.886 -5.928 -14.073 1.00 5.43 H new ATOM 0 HA CYS A 17 22.747 -7.450 -15.445 1.00 45.11 H new ATOM 0 HB2 CYS A 17 24.466 -8.429 -13.584 1.00 42.14 H new ATOM 0 HB3 CYS A 17 23.253 -7.750 -12.516 1.00 42.14 H new ATOM 235 N ARG A 18 20.857 -6.367 -14.110 1.00 4.41 N ATOM 236 CA ARG A 18 19.785 -5.513 -13.613 1.00 21.02 C ATOM 237 C ARG A 18 18.873 -6.283 -12.662 1.00 64.42 C ATOM 238 O ARG A 18 17.691 -6.479 -12.943 1.00 45.33 O ATOM 239 CB ARG A 18 18.968 -4.953 -14.779 1.00 31.33 C ATOM 240 CG ARG A 18 19.603 -3.742 -15.442 1.00 21.04 C ATOM 241 CD ARG A 18 19.461 -2.497 -14.580 1.00 53.02 C ATOM 242 NE ARG A 18 19.659 -1.272 -15.351 1.00 60.50 N ATOM 243 CZ ARG A 18 18.738 -0.753 -16.155 1.00 61.13 C ATOM 244 NH1 ARG A 18 17.562 -1.348 -16.293 1.00 35.51 N ATOM 245 NH2 ARG A 18 18.993 0.364 -16.824 1.00 3.55 N ATOM 0 H ARG A 18 20.538 -7.221 -14.568 1.00 4.41 H new ATOM 0 HA ARG A 18 20.237 -4.686 -13.065 1.00 21.02 H new ATOM 0 HB2 ARG A 18 18.832 -5.736 -15.525 1.00 31.33 H new ATOM 0 HB3 ARG A 18 17.976 -4.681 -14.419 1.00 31.33 H new ATOM 0 HG2 ARG A 18 20.659 -3.939 -15.627 1.00 21.04 H new ATOM 0 HG3 ARG A 18 19.136 -3.570 -16.412 1.00 21.04 H new ATOM 0 HD2 ARG A 18 18.471 -2.483 -14.124 1.00 53.02 H new ATOM 0 HD3 ARG A 18 20.186 -2.535 -13.767 1.00 53.02 H new ATOM 0 HE ARG A 18 20.553 -0.789 -15.267 1.00 60.50 H new ATOM 0 HH11 ARG A 18 17.362 -2.207 -15.781 1.00 35.51 H new ATOM 0 HH12 ARG A 18 16.857 -0.947 -16.911 1.00 35.51 H new ATOM 0 HH21 ARG A 18 19.897 0.825 -16.721 1.00 3.55 H new ATOM 0 HH22 ARG A 18 18.285 0.762 -17.441 1.00 3.55 H new ATOM 259 N GLU A 19 19.432 -6.718 -11.537 1.00 61.41 N ATOM 260 CA GLU A 19 18.669 -7.468 -10.546 1.00 60.54 C ATOM 261 C GLU A 19 17.638 -6.575 -9.863 1.00 3.32 C ATOM 262 O GLU A 19 17.929 -5.433 -9.505 1.00 64.14 O ATOM 263 CB GLU A 19 19.607 -8.076 -9.501 1.00 33.00 C ATOM 264 CG GLU A 19 19.963 -9.528 -9.774 1.00 3.33 C ATOM 265 CD GLU A 19 18.740 -10.413 -9.912 1.00 11.12 C ATOM 266 OE1 GLU A 19 17.672 -10.036 -9.386 1.00 71.20 O ATOM 267 OE2 GLU A 19 18.851 -11.483 -10.546 1.00 43.24 O ATOM 0 H GLU A 19 20.409 -6.564 -11.289 1.00 61.41 H new ATOM 0 HA GLU A 19 18.143 -8.271 -11.062 1.00 60.54 H new ATOM 0 HB2 GLU A 19 20.523 -7.487 -9.461 1.00 33.00 H new ATOM 0 HB3 GLU A 19 19.139 -8.004 -8.519 1.00 33.00 H new ATOM 0 HG2 GLU A 19 20.555 -9.587 -10.688 1.00 3.33 H new ATOM 0 HG3 GLU A 19 20.589 -9.903 -8.964 1.00 3.33 H new ATOM 274 N VAL A 20 16.431 -7.102 -9.685 1.00 23.42 N ATOM 275 CA VAL A 20 15.357 -6.354 -9.044 1.00 54.10 C ATOM 276 C VAL A 20 15.090 -6.873 -7.635 1.00 53.54 C ATOM 277 O VAL A 20 15.289 -8.053 -7.348 1.00 71.01 O ATOM 278 CB VAL A 20 14.054 -6.430 -9.863 1.00 21.14 C ATOM 279 CG1 VAL A 20 13.006 -5.489 -9.288 1.00 3.10 C ATOM 280 CG2 VAL A 20 14.325 -6.111 -11.325 1.00 51.40 C ATOM 0 H VAL A 20 16.173 -8.045 -9.976 1.00 23.42 H new ATOM 0 HA VAL A 20 15.683 -5.315 -8.989 1.00 54.10 H new ATOM 0 HB VAL A 20 13.666 -7.447 -9.803 1.00 21.14 H new ATOM 0 HG11 VAL A 20 12.093 -5.556 -9.879 1.00 3.10 H new ATOM 0 HG12 VAL A 20 12.792 -5.769 -8.257 1.00 3.10 H new ATOM 0 HG13 VAL A 20 13.381 -4.466 -9.315 1.00 3.10 H new ATOM 0 HG21 VAL A 20 13.394 -6.169 -11.889 1.00 51.40 H new ATOM 0 HG22 VAL A 20 14.737 -5.105 -11.408 1.00 51.40 H new ATOM 0 HG23 VAL A 20 15.039 -6.830 -11.728 1.00 51.40 H new ATOM 290 N LYS A 21 14.637 -5.982 -6.759 1.00 70.31 N ATOM 291 CA LYS A 21 14.340 -6.349 -5.379 1.00 42.34 C ATOM 292 C LYS A 21 13.138 -5.569 -4.856 1.00 3.11 C ATOM 293 O LYS A 21 12.868 -4.453 -5.301 1.00 12.14 O ATOM 294 CB LYS A 21 15.557 -6.090 -4.488 1.00 50.32 C ATOM 295 CG LYS A 21 15.864 -4.615 -4.292 1.00 24.31 C ATOM 296 CD LYS A 21 16.950 -4.406 -3.249 1.00 52.14 C ATOM 297 CE LYS A 21 17.526 -3.000 -3.319 1.00 60.03 C ATOM 298 NZ LYS A 21 18.365 -2.685 -2.130 1.00 12.41 N ATOM 0 H LYS A 21 14.468 -5.001 -6.980 1.00 70.31 H new ATOM 0 HA LYS A 21 14.100 -7.412 -5.355 1.00 42.34 H new ATOM 0 HB2 LYS A 21 15.389 -6.550 -3.514 1.00 50.32 H new ATOM 0 HB3 LYS A 21 16.428 -6.579 -4.925 1.00 50.32 H new ATOM 0 HG2 LYS A 21 16.180 -4.179 -5.240 1.00 24.31 H new ATOM 0 HG3 LYS A 21 14.958 -4.091 -3.986 1.00 24.31 H new ATOM 0 HD2 LYS A 21 16.540 -4.583 -2.255 1.00 52.14 H new ATOM 0 HD3 LYS A 21 17.746 -5.135 -3.400 1.00 52.14 H new ATOM 0 HE2 LYS A 21 18.125 -2.898 -4.224 1.00 60.03 H new ATOM 0 HE3 LYS A 21 16.713 -2.278 -3.392 1.00 60.03 H new ATOM 0 HZ1 LYS A 21 18.739 -1.718 -2.215 1.00 12.41 H new ATOM 0 HZ2 LYS A 21 17.787 -2.758 -1.268 1.00 12.41 H new ATOM 0 HZ3 LYS A 21 19.156 -3.358 -2.075 1.00 12.41 H new ATOM 312 N CYS A 22 12.421 -6.163 -3.908 1.00 11.51 N ATOM 313 CA CYS A 22 11.248 -5.524 -3.323 1.00 4.24 C ATOM 314 C CYS A 22 11.336 -5.518 -1.799 1.00 73.21 C ATOM 315 O CYS A 22 11.838 -6.464 -1.191 1.00 54.21 O ATOM 316 CB CYS A 22 9.974 -6.243 -3.769 1.00 12.13 C ATOM 317 SG CYS A 22 9.523 -5.946 -5.508 1.00 54.24 S ATOM 0 H CYS A 22 12.632 -7.086 -3.528 1.00 11.51 H new ATOM 0 HA CYS A 22 11.215 -4.492 -3.672 1.00 4.24 H new ATOM 0 HB2 CYS A 22 10.102 -7.315 -3.616 1.00 12.13 H new ATOM 0 HB3 CYS A 22 9.149 -5.926 -3.132 1.00 12.13 H new ATOM 322 N LYS A 23 10.843 -4.446 -1.188 1.00 24.12 N ATOM 323 CA LYS A 23 10.863 -4.316 0.264 1.00 3.03 C ATOM 324 C LYS A 23 9.635 -3.559 0.760 1.00 71.53 C ATOM 325 O LYS A 23 9.004 -2.817 0.007 1.00 41.25 O ATOM 326 CB LYS A 23 12.136 -3.595 0.715 1.00 54.21 C ATOM 327 CG LYS A 23 12.119 -2.102 0.436 1.00 4.35 C ATOM 328 CD LYS A 23 13.480 -1.473 0.688 1.00 54.21 C ATOM 329 CE LYS A 23 13.404 0.046 0.666 1.00 41.22 C ATOM 330 NZ LYS A 23 12.974 0.599 1.980 1.00 54.22 N ATOM 0 H LYS A 23 10.424 -3.654 -1.676 1.00 24.12 H new ATOM 0 HA LYS A 23 10.848 -5.318 0.693 1.00 3.03 H new ATOM 0 HB2 LYS A 23 12.275 -3.755 1.784 1.00 54.21 H new ATOM 0 HB3 LYS A 23 12.994 -4.041 0.212 1.00 54.21 H new ATOM 0 HG2 LYS A 23 11.822 -1.927 -0.598 1.00 4.35 H new ATOM 0 HG3 LYS A 23 11.372 -1.621 1.068 1.00 4.35 H new ATOM 0 HD2 LYS A 23 13.863 -1.805 1.653 1.00 54.21 H new ATOM 0 HD3 LYS A 23 14.186 -1.814 -0.069 1.00 54.21 H new ATOM 0 HE2 LYS A 23 14.379 0.455 0.402 1.00 41.22 H new ATOM 0 HE3 LYS A 23 12.705 0.363 -0.108 1.00 41.22 H new ATOM 0 HZ1 LYS A 23 12.935 1.637 1.924 1.00 54.22 H new ATOM 0 HZ2 LYS A 23 12.032 0.229 2.221 1.00 54.22 H new ATOM 0 HZ3 LYS A 23 13.654 0.318 2.714 1.00 54.22 H new ATOM 344 N THR A 24 9.300 -3.752 2.032 1.00 43.50 N ATOM 345 CA THR A 24 8.148 -3.087 2.628 1.00 70.31 C ATOM 346 C THR A 24 8.417 -1.601 2.837 1.00 70.54 C ATOM 347 O THR A 24 9.569 -1.179 2.945 1.00 55.12 O ATOM 348 CB THR A 24 7.769 -3.724 3.979 1.00 42.44 C ATOM 349 OG1 THR A 24 6.517 -3.199 4.433 1.00 11.33 O ATOM 350 CG2 THR A 24 8.844 -3.459 5.022 1.00 64.23 C ATOM 0 H THR A 24 9.810 -4.364 2.669 1.00 43.50 H new ATOM 0 HA THR A 24 7.318 -3.208 1.932 1.00 70.31 H new ATOM 0 HB THR A 24 7.681 -4.801 3.837 1.00 42.44 H new ATOM 0 HG1 THR A 24 6.282 -3.610 5.291 1.00 11.33 H new ATOM 0 HG21 THR A 24 8.555 -3.918 5.967 1.00 64.23 H new ATOM 0 HG22 THR A 24 9.790 -3.885 4.686 1.00 64.23 H new ATOM 0 HG23 THR A 24 8.959 -2.384 5.161 1.00 64.23 H new ATOM 358 N ILE A 25 7.348 -0.814 2.893 1.00 44.21 N ATOM 359 CA ILE A 25 7.470 0.625 3.091 1.00 44.22 C ATOM 360 C ILE A 25 6.831 1.055 4.406 1.00 15.44 C ATOM 361 O ILE A 25 7.154 2.111 4.949 1.00 12.43 O ATOM 362 CB ILE A 25 6.820 1.409 1.936 1.00 52.41 C ATOM 363 CG1 ILE A 25 7.420 0.978 0.596 1.00 15.01 C ATOM 364 CG2 ILE A 25 6.998 2.906 2.145 1.00 23.31 C ATOM 365 CD1 ILE A 25 6.682 1.533 -0.603 1.00 24.04 C ATOM 0 H ILE A 25 6.388 -1.148 2.804 1.00 44.21 H new ATOM 0 HA ILE A 25 8.536 0.851 3.118 1.00 44.22 H new ATOM 0 HB ILE A 25 5.753 1.188 1.923 1.00 52.41 H new ATOM 0 HG12 ILE A 25 8.461 1.300 0.553 1.00 15.01 H new ATOM 0 HG13 ILE A 25 7.420 -0.111 0.540 1.00 15.01 H new ATOM 0 HG21 ILE A 25 6.533 3.446 1.320 1.00 23.31 H new ATOM 0 HG22 ILE A 25 6.528 3.201 3.083 1.00 23.31 H new ATOM 0 HG23 ILE A 25 8.061 3.144 2.182 1.00 23.31 H new ATOM 0 HD11 ILE A 25 7.162 1.187 -1.518 1.00 24.04 H new ATOM 0 HD12 ILE A 25 5.647 1.190 -0.584 1.00 24.04 H new ATOM 0 HD13 ILE A 25 6.704 2.622 -0.572 1.00 24.04 H new HETATM 377 N NH2 A 26 5.922 0.229 4.914 1.00 23.25 N TER 380 NH2 A 26