USER MOD reduce.3.24.130724 H: found=0, std=0, add=248, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 249 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 4 ASN :FLIP amide:sc= -0.423 F(o=-2.8!,f=-0.42) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot 66:sc= 1.19 USER MOD Single : A 19 LYS NZ :NH3+ 167:sc= -0.02 (180deg=-0.212) USER MOD Single : A 20 THR OG1 : rot 85:sc= 1.16 USER MOD Single : A 22 LYS NZ :NH3+ -169:sc= -0.0316 (180deg=-0.191) USER MOD Single : A 26 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0481) USER MOD ----------------------------------------------------------------- ATOM 37 N ILE A 3 3.823 -6.316 -4.143 1.00 21.34 N ATOM 38 CA ILE A 3 3.423 -6.750 -5.465 1.00 2.30 C ATOM 39 C ILE A 3 1.909 -6.862 -5.514 1.00 21.21 C ATOM 40 O ILE A 3 1.265 -6.436 -6.484 1.00 50.45 O ATOM 41 CB ILE A 3 4.072 -8.131 -5.860 1.00 41.43 C ATOM 42 CG1 ILE A 3 5.610 -8.046 -5.981 1.00 2.25 C ATOM 43 CG2 ILE A 3 3.479 -8.694 -7.150 1.00 13.03 C ATOM 44 CD1 ILE A 3 6.359 -7.869 -4.674 1.00 21.34 C ATOM 0 HA ILE A 3 3.775 -6.009 -6.183 1.00 2.30 H new ATOM 0 HB ILE A 3 3.835 -8.814 -5.044 1.00 41.43 H new ATOM 0 HG12 ILE A 3 5.970 -8.954 -6.466 1.00 2.25 H new ATOM 0 HG13 ILE A 3 5.860 -7.213 -6.638 1.00 2.25 H new ATOM 0 HG21 ILE A 3 3.955 -9.646 -7.384 1.00 13.03 H new ATOM 0 HG22 ILE A 3 2.407 -8.846 -7.022 1.00 13.03 H new ATOM 0 HG23 ILE A 3 3.651 -7.992 -7.966 1.00 13.03 H new ATOM 0 HD11 ILE A 3 7.430 -7.821 -4.872 1.00 21.34 H new ATOM 0 HD12 ILE A 3 6.037 -6.946 -4.192 1.00 21.34 H new ATOM 0 HD13 ILE A 3 6.149 -8.713 -4.017 1.00 21.34 H new ATOM 56 N ASN A 4 1.340 -7.365 -4.440 1.00 45.23 N ATOM 57 CA ASN A 4 -0.094 -7.552 -4.374 1.00 64.43 C ATOM 58 C ASN A 4 -0.812 -6.221 -4.391 1.00 11.43 C ATOM 59 O ASN A 4 -1.781 -6.030 -5.144 1.00 53.53 O ATOM 60 CB ASN A 4 -0.524 -8.322 -3.132 1.00 42.54 C ATOM 61 CG ASN A 4 -2.024 -8.518 -3.089 1.00 33.11 C ATOM 62 OD1 ASN A 4 -2.606 -8.818 -4.221 1.00 54.14 O flip ATOM 63 ND2 ASN A 4 -2.638 -8.469 -2.025 1.00 13.53 N flip ATOM 0 H ASN A 4 1.846 -7.651 -3.602 1.00 45.23 H new ATOM 0 HA ASN A 4 -0.365 -8.136 -5.254 1.00 64.43 H new ATOM 0 HB2 ASN A 4 -0.029 -9.293 -3.116 1.00 42.54 H new ATOM 0 HB3 ASN A 4 -0.201 -7.785 -2.240 1.00 42.54 H new ATOM 0 HD21 ASN A 4 -2.147 -8.231 -1.163 1.00 13.53 H new ATOM 0 HD22 ASN A 4 -3.638 -8.666 -2.004 1.00 13.53 H new ATOM 70 N THR A 5 -0.333 -5.292 -3.607 1.00 12.31 N ATOM 71 CA THR A 5 -0.974 -4.020 -3.516 1.00 71.33 C ATOM 72 C THR A 5 -0.913 -3.285 -4.849 1.00 62.43 C ATOM 73 O THR A 5 -1.894 -2.707 -5.283 1.00 72.42 O ATOM 74 CB THR A 5 -0.404 -3.174 -2.369 1.00 50.14 C ATOM 75 OG1 THR A 5 1.023 -3.077 -2.493 1.00 40.05 O ATOM 76 CG2 THR A 5 -0.750 -3.791 -1.023 1.00 71.22 C ATOM 0 H THR A 5 0.498 -5.398 -3.025 1.00 12.31 H new ATOM 0 HA THR A 5 -2.024 -4.194 -3.282 1.00 71.33 H new ATOM 0 HB THR A 5 -0.846 -2.179 -2.427 1.00 50.14 H new ATOM 0 HG1 THR A 5 1.379 -2.534 -1.759 1.00 40.05 H new ATOM 0 HG21 THR A 5 -0.337 -3.176 -0.224 1.00 71.22 H new ATOM 0 HG22 THR A 5 -1.833 -3.846 -0.916 1.00 71.22 H new ATOM 0 HG23 THR A 5 -0.328 -4.794 -0.964 1.00 71.22 H new ATOM 84 N ILE A 6 0.204 -3.404 -5.543 1.00 12.24 N ATOM 85 CA ILE A 6 0.351 -2.764 -6.837 1.00 14.43 C ATOM 86 C ILE A 6 -0.593 -3.355 -7.862 1.00 44.00 C ATOM 87 O ILE A 6 -1.189 -2.617 -8.656 1.00 13.03 O ATOM 88 CB ILE A 6 1.822 -2.751 -7.338 1.00 70.31 C ATOM 89 CG1 ILE A 6 2.678 -1.921 -6.384 1.00 63.45 C ATOM 90 CG2 ILE A 6 1.943 -2.220 -8.771 1.00 0.03 C ATOM 91 CD1 ILE A 6 2.129 -0.532 -6.123 1.00 23.32 C ATOM 0 H ILE A 6 1.019 -3.935 -5.235 1.00 12.24 H new ATOM 0 HA ILE A 6 0.070 -1.720 -6.700 1.00 14.43 H new ATOM 0 HB ILE A 6 2.181 -3.780 -7.352 1.00 70.31 H new ATOM 0 HG12 ILE A 6 2.767 -2.451 -5.436 1.00 63.45 H new ATOM 0 HG13 ILE A 6 3.684 -1.833 -6.795 1.00 63.45 H new ATOM 0 HG21 ILE A 6 2.989 -2.230 -9.076 1.00 0.03 H new ATOM 0 HG22 ILE A 6 1.363 -2.852 -9.443 1.00 0.03 H new ATOM 0 HG23 ILE A 6 1.563 -1.199 -8.814 1.00 0.03 H new ATOM 0 HD11 ILE A 6 2.790 -0.002 -5.437 1.00 23.32 H new ATOM 0 HD12 ILE A 6 2.066 0.017 -7.063 1.00 23.32 H new ATOM 0 HD13 ILE A 6 1.135 -0.610 -5.682 1.00 23.32 H new ATOM 103 N LYS A 7 -0.835 -4.660 -7.797 1.00 54.31 N ATOM 104 CA LYS A 7 -1.739 -5.238 -8.749 1.00 51.05 C ATOM 105 C LYS A 7 -3.168 -4.958 -8.337 1.00 72.11 C ATOM 106 O LYS A 7 -4.090 -5.154 -9.106 1.00 11.32 O ATOM 107 CB LYS A 7 -1.437 -6.733 -9.061 1.00 65.22 C ATOM 108 CG LYS A 7 -1.515 -7.714 -7.894 1.00 20.54 C ATOM 109 CD LYS A 7 -2.946 -8.046 -7.478 1.00 52.34 C ATOM 110 CE LYS A 7 -3.686 -8.845 -8.546 1.00 23.22 C ATOM 111 NZ LYS A 7 -4.982 -9.351 -8.056 1.00 51.44 N ATOM 0 H LYS A 7 -0.430 -5.305 -7.119 1.00 54.31 H new ATOM 0 HA LYS A 7 -1.582 -4.751 -9.711 1.00 51.05 H new ATOM 0 HB2 LYS A 7 -2.134 -7.066 -9.830 1.00 65.22 H new ATOM 0 HB3 LYS A 7 -0.436 -6.794 -9.489 1.00 65.22 H new ATOM 0 HG2 LYS A 7 -1.001 -8.635 -8.168 1.00 20.54 H new ATOM 0 HG3 LYS A 7 -0.984 -7.294 -7.040 1.00 20.54 H new ATOM 0 HD2 LYS A 7 -2.930 -8.614 -6.548 1.00 52.34 H new ATOM 0 HD3 LYS A 7 -3.488 -7.122 -7.277 1.00 52.34 H new ATOM 0 HE2 LYS A 7 -3.849 -8.216 -9.421 1.00 23.22 H new ATOM 0 HE3 LYS A 7 -3.067 -9.683 -8.866 1.00 23.22 H new ATOM 0 HZ1 LYS A 7 -5.453 -9.888 -8.812 1.00 51.44 H new ATOM 0 HZ2 LYS A 7 -4.825 -9.971 -7.236 1.00 51.44 H new ATOM 0 HZ3 LYS A 7 -5.583 -8.550 -7.774 1.00 51.44 H new ATOM 125 N SER A 8 -3.335 -4.448 -7.126 1.00 51.13 N ATOM 126 CA SER A 8 -4.635 -4.053 -6.671 1.00 62.43 C ATOM 127 C SER A 8 -4.930 -2.660 -7.223 1.00 0.23 C ATOM 128 O SER A 8 -5.982 -2.423 -7.794 1.00 71.25 O ATOM 129 CB SER A 8 -4.713 -4.079 -5.143 1.00 31.13 C ATOM 130 OG SER A 8 -4.435 -5.388 -4.635 1.00 42.14 O ATOM 0 H SER A 8 -2.583 -4.303 -6.452 1.00 51.13 H new ATOM 0 HA SER A 8 -5.386 -4.755 -7.033 1.00 62.43 H new ATOM 0 HB2 SER A 8 -4.001 -3.366 -4.727 1.00 31.13 H new ATOM 0 HB3 SER A 8 -5.706 -3.764 -4.821 1.00 31.13 H new ATOM 0 HG SER A 8 -3.504 -5.623 -4.829 1.00 42.14 H new ATOM 136 N LEU A 9 -3.954 -1.760 -7.117 1.00 1.44 N ATOM 137 CA LEU A 9 -4.103 -0.404 -7.662 1.00 65.22 C ATOM 138 C LEU A 9 -4.294 -0.432 -9.144 1.00 24.52 C ATOM 139 O LEU A 9 -4.906 0.441 -9.721 1.00 64.22 O ATOM 140 CB LEU A 9 -2.922 0.507 -7.353 1.00 75.51 C ATOM 141 CG LEU A 9 -2.851 1.167 -5.993 1.00 33.10 C ATOM 142 CD1 LEU A 9 -4.129 1.904 -5.689 1.00 73.12 C ATOM 143 CD2 LEU A 9 -2.481 0.217 -4.880 1.00 21.44 C ATOM 0 H LEU A 9 -3.058 -1.939 -6.664 1.00 1.44 H new ATOM 0 HA LEU A 9 -4.987 0.002 -7.169 1.00 65.22 H new ATOM 0 HB2 LEU A 9 -2.011 -0.076 -7.486 1.00 75.51 H new ATOM 0 HB3 LEU A 9 -2.907 1.296 -8.105 1.00 75.51 H new ATOM 0 HG LEU A 9 -2.036 1.889 -6.044 1.00 33.10 H new ATOM 0 HD11 LEU A 9 -4.055 2.370 -4.707 1.00 73.12 H new ATOM 0 HD12 LEU A 9 -4.294 2.673 -6.444 1.00 73.12 H new ATOM 0 HD13 LEU A 9 -4.964 1.203 -5.696 1.00 73.12 H new ATOM 0 HD21 LEU A 9 -2.449 0.759 -3.935 1.00 21.44 H new ATOM 0 HD22 LEU A 9 -3.224 -0.578 -4.818 1.00 21.44 H new ATOM 0 HD23 LEU A 9 -1.502 -0.217 -5.083 1.00 21.44 H new ATOM 155 N ARG A 10 -3.697 -1.362 -9.747 1.00 74.45 N ATOM 156 CA ARG A 10 -3.905 -1.561 -11.156 1.00 23.11 C ATOM 157 C ARG A 10 -5.238 -2.274 -11.425 1.00 23.00 C ATOM 158 O ARG A 10 -6.274 -1.630 -11.661 1.00 50.23 O ATOM 159 CB ARG A 10 -2.751 -2.331 -11.798 1.00 22.11 C ATOM 160 CG ARG A 10 -1.402 -1.647 -11.698 1.00 21.01 C ATOM 161 CD ARG A 10 -1.384 -0.301 -12.364 1.00 44.31 C ATOM 162 NE ARG A 10 -0.039 0.220 -12.318 1.00 12.12 N ATOM 163 CZ ARG A 10 0.323 1.460 -12.533 1.00 44.33 C ATOM 164 NH1 ARG A 10 -0.569 2.381 -12.907 1.00 34.43 N ATOM 165 NH2 ARG A 10 1.589 1.777 -12.390 1.00 43.35 N ATOM 0 H ARG A 10 -3.050 -2.017 -9.308 1.00 74.45 H new ATOM 0 HA ARG A 10 -3.942 -0.573 -11.614 1.00 23.11 H new ATOM 0 HB2 ARG A 10 -2.681 -3.313 -11.329 1.00 22.11 H new ATOM 0 HB3 ARG A 10 -2.983 -2.496 -12.850 1.00 22.11 H new ATOM 0 HG2 ARG A 10 -1.135 -1.532 -10.648 1.00 21.01 H new ATOM 0 HG3 ARG A 10 -0.642 -2.283 -12.152 1.00 21.01 H new ATOM 0 HD2 ARG A 10 -1.721 -0.386 -13.397 1.00 44.31 H new ATOM 0 HD3 ARG A 10 -2.070 0.379 -11.860 1.00 44.31 H new ATOM 0 HE ARG A 10 0.703 -0.443 -12.096 1.00 12.12 H new ATOM 0 HH11 ARG A 10 -1.548 2.123 -13.029 1.00 34.43 H new ATOM 0 HH12 ARG A 10 -0.271 3.343 -13.071 1.00 34.43 H new ATOM 0 HH21 ARG A 10 2.266 1.064 -12.117 1.00 43.35 H new ATOM 0 HH22 ARG A 10 1.896 2.736 -12.552 1.00 43.35 H new ATOM 179 N VAL A 11 -5.226 -3.583 -11.257 1.00 44.30 N ATOM 180 CA VAL A 11 -6.327 -4.445 -11.665 1.00 4.23 C ATOM 181 C VAL A 11 -7.656 -4.090 -10.989 1.00 45.15 C ATOM 182 O VAL A 11 -8.688 -4.066 -11.640 1.00 61.04 O ATOM 183 CB VAL A 11 -5.988 -5.954 -11.446 1.00 52.23 C ATOM 184 CG1 VAL A 11 -7.109 -6.856 -11.949 1.00 3.25 C ATOM 185 CG2 VAL A 11 -4.678 -6.317 -12.133 1.00 12.45 C ATOM 0 H VAL A 11 -4.447 -4.085 -10.830 1.00 44.30 H new ATOM 0 HA VAL A 11 -6.458 -4.268 -12.733 1.00 4.23 H new ATOM 0 HB VAL A 11 -5.880 -6.112 -10.373 1.00 52.23 H new ATOM 0 HG11 VAL A 11 -6.840 -7.899 -11.781 1.00 3.25 H new ATOM 0 HG12 VAL A 11 -8.029 -6.627 -11.411 1.00 3.25 H new ATOM 0 HG13 VAL A 11 -7.261 -6.688 -13.015 1.00 3.25 H new ATOM 0 HG21 VAL A 11 -4.461 -7.372 -11.968 1.00 12.45 H new ATOM 0 HG22 VAL A 11 -4.763 -6.127 -13.203 1.00 12.45 H new ATOM 0 HG23 VAL A 11 -3.871 -5.712 -11.721 1.00 12.45 H new ATOM 195 N LEU A 12 -7.633 -3.724 -9.724 1.00 24.12 N ATOM 196 CA LEU A 12 -8.849 -3.485 -9.020 1.00 4.34 C ATOM 197 C LEU A 12 -9.398 -2.121 -9.350 1.00 61.34 C ATOM 198 O LEU A 12 -10.613 -1.899 -9.391 1.00 31.30 O ATOM 199 CB LEU A 12 -8.650 -3.715 -7.532 1.00 55.52 C ATOM 200 CG LEU A 12 -9.810 -3.371 -6.650 1.00 14.12 C ATOM 201 CD1 LEU A 12 -11.018 -4.261 -6.944 1.00 72.25 C ATOM 202 CD2 LEU A 12 -9.422 -3.418 -5.186 1.00 75.34 C ATOM 0 H LEU A 12 -6.784 -3.589 -9.175 1.00 24.12 H new ATOM 0 HA LEU A 12 -9.605 -4.200 -9.345 1.00 4.34 H new ATOM 0 HB2 LEU A 12 -8.402 -4.765 -7.378 1.00 55.52 H new ATOM 0 HB3 LEU A 12 -7.788 -3.132 -7.207 1.00 55.52 H new ATOM 0 HG LEU A 12 -10.103 -2.345 -6.875 1.00 14.12 H new ATOM 0 HD11 LEU A 12 -11.842 -3.985 -6.286 1.00 72.25 H new ATOM 0 HD12 LEU A 12 -11.323 -4.130 -7.982 1.00 72.25 H new ATOM 0 HD13 LEU A 12 -10.752 -5.304 -6.773 1.00 72.25 H new ATOM 0 HD21 LEU A 12 -10.286 -3.163 -4.572 1.00 75.34 H new ATOM 0 HD22 LEU A 12 -9.080 -4.421 -4.932 1.00 75.34 H new ATOM 0 HD23 LEU A 12 -8.621 -2.703 -4.999 1.00 75.34 H new ATOM 214 N ARG A 13 -8.518 -1.255 -9.688 1.00 71.25 N ATOM 215 CA ARG A 13 -8.885 0.076 -10.098 1.00 35.12 C ATOM 216 C ARG A 13 -9.209 0.079 -11.580 1.00 22.11 C ATOM 217 O ARG A 13 -9.470 1.123 -12.184 1.00 61.42 O ATOM 218 CB ARG A 13 -7.804 1.077 -9.722 1.00 1.44 C ATOM 219 CG ARG A 13 -7.714 1.294 -8.214 1.00 64.00 C ATOM 220 CD ARG A 13 -8.455 2.549 -7.759 1.00 72.30 C ATOM 221 NE ARG A 13 -9.700 2.801 -8.504 1.00 42.11 N ATOM 222 CZ ARG A 13 -10.916 2.925 -7.982 1.00 11.51 C ATOM 223 NH1 ARG A 13 -11.146 2.565 -6.726 1.00 62.12 N ATOM 224 NH2 ARG A 13 -11.915 3.377 -8.747 1.00 71.20 N ATOM 0 H ARG A 13 -7.514 -1.436 -9.693 1.00 71.25 H new ATOM 0 HA ARG A 13 -9.783 0.391 -9.567 1.00 35.12 H new ATOM 0 HB2 ARG A 13 -6.842 0.726 -10.094 1.00 1.44 H new ATOM 0 HB3 ARG A 13 -8.007 2.029 -10.212 1.00 1.44 H new ATOM 0 HG2 ARG A 13 -8.127 0.426 -7.700 1.00 64.00 H new ATOM 0 HG3 ARG A 13 -6.666 1.369 -7.923 1.00 64.00 H new ATOM 0 HD2 ARG A 13 -8.688 2.459 -6.698 1.00 72.30 H new ATOM 0 HD3 ARG A 13 -7.795 3.410 -7.868 1.00 72.30 H new ATOM 0 HE ARG A 13 -9.622 2.889 -9.517 1.00 42.11 H new ATOM 0 HH11 ARG A 13 -10.388 2.191 -6.156 1.00 62.12 H new ATOM 0 HH12 ARG A 13 -12.081 2.662 -6.331 1.00 62.12 H new ATOM 0 HH21 ARG A 13 -11.740 3.623 -9.721 1.00 71.20 H new ATOM 0 HH22 ARG A 13 -12.852 3.476 -8.356 1.00 71.20 H new ATOM 238 N VAL A 14 -9.151 -1.097 -12.170 1.00 4.43 N ATOM 239 CA VAL A 14 -9.646 -1.292 -13.513 1.00 31.50 C ATOM 240 C VAL A 14 -10.999 -2.010 -13.442 1.00 13.53 C ATOM 241 O VAL A 14 -11.977 -1.588 -14.073 1.00 55.35 O ATOM 242 CB VAL A 14 -8.667 -2.109 -14.396 1.00 71.43 C ATOM 243 CG1 VAL A 14 -9.262 -2.352 -15.774 1.00 63.44 C ATOM 244 CG2 VAL A 14 -7.345 -1.386 -14.539 1.00 4.12 C ATOM 0 H VAL A 14 -8.764 -1.935 -11.736 1.00 4.43 H new ATOM 0 HA VAL A 14 -9.750 -0.311 -13.977 1.00 31.50 H new ATOM 0 HB VAL A 14 -8.498 -3.068 -13.906 1.00 71.43 H new ATOM 0 HG11 VAL A 14 -8.559 -2.927 -16.378 1.00 63.44 H new ATOM 0 HG12 VAL A 14 -10.194 -2.908 -15.675 1.00 63.44 H new ATOM 0 HG13 VAL A 14 -9.459 -1.396 -16.259 1.00 63.44 H new ATOM 0 HG21 VAL A 14 -6.673 -1.976 -15.162 1.00 4.12 H new ATOM 0 HG22 VAL A 14 -7.510 -0.414 -15.003 1.00 4.12 H new ATOM 0 HG23 VAL A 14 -6.898 -1.246 -13.555 1.00 4.12 H new ATOM 254 N LEU A 15 -11.059 -3.053 -12.622 1.00 35.01 N ATOM 255 CA LEU A 15 -12.254 -3.880 -12.484 1.00 24.44 C ATOM 256 C LEU A 15 -13.444 -3.115 -11.955 1.00 34.43 C ATOM 257 O LEU A 15 -14.565 -3.360 -12.378 1.00 12.31 O ATOM 258 CB LEU A 15 -12.007 -5.124 -11.617 1.00 63.21 C ATOM 259 CG LEU A 15 -10.949 -6.123 -12.099 1.00 21.50 C ATOM 260 CD1 LEU A 15 -10.820 -7.270 -11.109 1.00 4.42 C ATOM 261 CD2 LEU A 15 -11.284 -6.655 -13.484 1.00 33.33 C ATOM 0 H LEU A 15 -10.281 -3.350 -12.033 1.00 35.01 H new ATOM 0 HA LEU A 15 -12.491 -4.205 -13.497 1.00 24.44 H new ATOM 0 HB2 LEU A 15 -11.723 -4.788 -10.620 1.00 63.21 H new ATOM 0 HB3 LEU A 15 -12.952 -5.657 -11.517 1.00 63.21 H new ATOM 0 HG LEU A 15 -9.995 -5.600 -12.162 1.00 21.50 H new ATOM 0 HD11 LEU A 15 -10.066 -7.973 -11.463 1.00 4.42 H new ATOM 0 HD12 LEU A 15 -10.524 -6.879 -10.136 1.00 4.42 H new ATOM 0 HD13 LEU A 15 -11.778 -7.782 -11.018 1.00 4.42 H new ATOM 0 HD21 LEU A 15 -10.515 -7.361 -13.798 1.00 33.33 H new ATOM 0 HD22 LEU A 15 -12.250 -7.159 -13.456 1.00 33.33 H new ATOM 0 HD23 LEU A 15 -11.327 -5.827 -14.191 1.00 33.33 H new ATOM 273 N ARG A 16 -13.219 -2.214 -11.044 1.00 72.44 N ATOM 274 CA ARG A 16 -14.337 -1.446 -10.492 1.00 72.22 C ATOM 275 C ARG A 16 -14.967 -0.499 -11.544 1.00 4.40 C ATOM 276 O ARG A 16 -16.110 -0.712 -11.961 1.00 44.11 O ATOM 277 CB ARG A 16 -13.979 -0.653 -9.212 1.00 32.15 C ATOM 278 CG ARG A 16 -13.470 -1.469 -8.048 1.00 4.23 C ATOM 279 CD ARG A 16 -13.241 -0.567 -6.851 1.00 53.12 C ATOM 280 NE ARG A 16 -12.655 -1.274 -5.715 1.00 1.54 N ATOM 281 CZ ARG A 16 -13.349 -1.762 -4.680 1.00 51.24 C ATOM 282 NH1 ARG A 16 -14.675 -1.720 -4.687 1.00 64.33 N ATOM 283 NH2 ARG A 16 -12.714 -2.298 -3.652 1.00 32.42 N ATOM 0 H ARG A 16 -12.301 -1.984 -10.664 1.00 72.44 H new ATOM 0 HA ARG A 16 -15.074 -2.196 -10.205 1.00 72.22 H new ATOM 0 HB2 ARG A 16 -13.223 0.089 -9.468 1.00 32.15 H new ATOM 0 HB3 ARG A 16 -14.865 -0.107 -8.887 1.00 32.15 H new ATOM 0 HG2 ARG A 16 -14.189 -2.248 -7.796 1.00 4.23 H new ATOM 0 HG3 ARG A 16 -12.541 -1.969 -8.321 1.00 4.23 H new ATOM 0 HD2 ARG A 16 -12.585 0.254 -7.140 1.00 53.12 H new ATOM 0 HD3 ARG A 16 -14.190 -0.125 -6.548 1.00 53.12 H new ATOM 0 HE ARG A 16 -11.643 -1.405 -5.710 1.00 1.54 H new ATOM 0 HH11 ARG A 16 -15.168 -1.315 -5.483 1.00 64.33 H new ATOM 0 HH12 ARG A 16 -15.201 -2.093 -3.897 1.00 64.33 H new ATOM 0 HH21 ARG A 16 -11.695 -2.340 -3.647 1.00 32.42 H new ATOM 0 HH22 ARG A 16 -13.243 -2.670 -2.863 1.00 32.42 H new ATOM 297 N PRO A 17 -14.214 0.503 -12.076 1.00 44.42 N ATOM 298 CA PRO A 17 -14.804 1.527 -12.899 1.00 63.12 C ATOM 299 C PRO A 17 -15.142 1.044 -14.282 1.00 11.21 C ATOM 300 O PRO A 17 -16.192 1.383 -14.803 1.00 1.15 O ATOM 301 CB PRO A 17 -13.734 2.628 -12.969 1.00 21.04 C ATOM 302 CG PRO A 17 -12.630 2.164 -12.085 1.00 15.22 C ATOM 303 CD PRO A 17 -12.765 0.687 -12.006 1.00 15.41 C ATOM 0 HA PRO A 17 -15.750 1.866 -12.476 1.00 63.12 H new ATOM 0 HB2 PRO A 17 -13.385 2.772 -13.991 1.00 21.04 H new ATOM 0 HB3 PRO A 17 -14.132 3.585 -12.631 1.00 21.04 H new ATOM 0 HG2 PRO A 17 -11.659 2.446 -12.492 1.00 15.22 H new ATOM 0 HG3 PRO A 17 -12.705 2.617 -11.096 1.00 15.22 H new ATOM 0 HD2 PRO A 17 -12.251 0.187 -12.827 1.00 15.41 H new ATOM 0 HD3 PRO A 17 -12.349 0.289 -11.080 1.00 15.41 H new ATOM 311 N LEU A 18 -14.304 0.187 -14.866 1.00 24.32 N ATOM 312 CA LEU A 18 -14.530 -0.170 -16.235 1.00 3.51 C ATOM 313 C LEU A 18 -15.637 -1.120 -16.390 1.00 14.00 C ATOM 314 O LEU A 18 -16.237 -1.174 -17.430 1.00 52.23 O ATOM 315 CB LEU A 18 -13.319 -0.647 -16.978 1.00 74.10 C ATOM 316 CG LEU A 18 -12.271 0.418 -17.363 1.00 40.23 C ATOM 317 CD1 LEU A 18 -11.542 0.996 -16.159 1.00 31.25 C ATOM 318 CD2 LEU A 18 -11.299 -0.148 -18.361 1.00 14.22 C ATOM 0 H LEU A 18 -13.497 -0.250 -14.420 1.00 24.32 H new ATOM 0 HA LEU A 18 -14.808 0.775 -16.702 1.00 3.51 H new ATOM 0 HB2 LEU A 18 -12.825 -1.405 -16.370 1.00 74.10 H new ATOM 0 HB3 LEU A 18 -13.653 -1.139 -17.891 1.00 74.10 H new ATOM 0 HG LEU A 18 -12.811 1.248 -17.819 1.00 40.23 H new ATOM 0 HD11 LEU A 18 -10.818 1.739 -16.494 1.00 31.25 H new ATOM 0 HD12 LEU A 18 -12.262 1.467 -15.489 1.00 31.25 H new ATOM 0 HD13 LEU A 18 -11.023 0.197 -15.630 1.00 31.25 H new ATOM 0 HD21 LEU A 18 -10.564 0.613 -18.625 1.00 14.22 H new ATOM 0 HD22 LEU A 18 -10.790 -1.008 -17.926 1.00 14.22 H new ATOM 0 HD23 LEU A 18 -11.837 -0.459 -19.256 1.00 14.22 H new ATOM 330 N LYS A 19 -15.929 -1.860 -15.364 1.00 22.23 N ATOM 331 CA LYS A 19 -17.076 -2.717 -15.419 1.00 31.15 C ATOM 332 C LYS A 19 -18.291 -1.908 -15.320 1.00 45.12 C ATOM 333 O LYS A 19 -19.219 -2.104 -16.079 1.00 73.14 O ATOM 334 CB LYS A 19 -17.025 -3.888 -14.437 1.00 73.11 C ATOM 335 CG LYS A 19 -16.200 -5.087 -14.926 1.00 24.32 C ATOM 336 CD LYS A 19 -14.768 -4.724 -15.296 1.00 22.41 C ATOM 337 CE LYS A 19 -14.000 -5.920 -15.841 1.00 11.32 C ATOM 338 NZ LYS A 19 -14.589 -6.446 -17.093 1.00 40.34 N ATOM 0 H LYS A 19 -15.400 -1.890 -14.492 1.00 22.23 H new ATOM 0 HA LYS A 19 -17.080 -3.216 -16.388 1.00 31.15 H new ATOM 0 HB2 LYS A 19 -16.610 -3.537 -13.492 1.00 73.11 H new ATOM 0 HB3 LYS A 19 -18.043 -4.221 -14.233 1.00 73.11 H new ATOM 0 HG2 LYS A 19 -16.184 -5.850 -14.147 1.00 24.32 H new ATOM 0 HG3 LYS A 19 -16.691 -5.527 -15.794 1.00 24.32 H new ATOM 0 HD2 LYS A 19 -14.776 -3.928 -16.041 1.00 22.41 H new ATOM 0 HD3 LYS A 19 -14.254 -4.333 -14.418 1.00 22.41 H new ATOM 0 HE2 LYS A 19 -12.965 -5.631 -16.023 1.00 11.32 H new ATOM 0 HE3 LYS A 19 -13.983 -6.710 -15.090 1.00 11.32 H new ATOM 0 HZ1 LYS A 19 -13.921 -7.105 -17.541 1.00 40.34 H new ATOM 0 HZ2 LYS A 19 -15.476 -6.945 -16.877 1.00 40.34 H new ATOM 0 HZ3 LYS A 19 -14.785 -5.658 -17.742 1.00 40.34 H new ATOM 352 N THR A 20 -18.250 -0.936 -14.467 1.00 12.13 N ATOM 353 CA THR A 20 -19.329 -0.042 -14.339 1.00 64.35 C ATOM 354 C THR A 20 -19.574 0.745 -15.669 1.00 24.55 C ATOM 355 O THR A 20 -20.723 0.950 -16.072 1.00 55.44 O ATOM 356 CB THR A 20 -19.099 0.883 -13.161 1.00 65.34 C ATOM 357 OG1 THR A 20 -18.774 0.076 -12.005 1.00 13.52 O ATOM 358 CG2 THR A 20 -20.361 1.603 -12.893 1.00 65.33 C ATOM 0 H THR A 20 -17.464 -0.749 -13.845 1.00 12.13 H new ATOM 0 HA THR A 20 -20.237 -0.612 -14.144 1.00 64.35 H new ATOM 0 HB THR A 20 -18.293 1.586 -13.371 1.00 65.34 H new ATOM 0 HG1 THR A 20 -17.814 -0.123 -12.004 1.00 13.52 H new ATOM 0 HG21 THR A 20 -20.223 2.277 -12.048 1.00 65.33 H new ATOM 0 HG22 THR A 20 -20.645 2.179 -13.774 1.00 65.33 H new ATOM 0 HG23 THR A 20 -21.147 0.885 -12.660 1.00 65.33 H new ATOM 366 N ILE A 21 -18.500 1.134 -16.354 1.00 73.42 N ATOM 367 CA ILE A 21 -18.610 1.790 -17.667 1.00 64.01 C ATOM 368 C ILE A 21 -19.132 0.790 -18.680 1.00 53.11 C ATOM 369 O ILE A 21 -20.166 0.997 -19.330 1.00 43.34 O ATOM 370 CB ILE A 21 -17.243 2.269 -18.202 1.00 32.52 C ATOM 371 CG1 ILE A 21 -16.528 3.164 -17.219 1.00 62.52 C ATOM 372 CG2 ILE A 21 -17.420 3.003 -19.531 1.00 4.05 C ATOM 373 CD1 ILE A 21 -15.101 3.395 -17.616 1.00 70.12 C ATOM 0 H ILE A 21 -17.542 1.009 -16.027 1.00 73.42 H new ATOM 0 HA ILE A 21 -19.272 2.645 -17.535 1.00 64.01 H new ATOM 0 HB ILE A 21 -16.629 1.381 -18.351 1.00 32.52 H new ATOM 0 HG12 ILE A 21 -17.047 4.120 -17.153 1.00 62.52 H new ATOM 0 HG13 ILE A 21 -16.561 2.715 -16.227 1.00 62.52 H new ATOM 0 HG21 ILE A 21 -16.448 3.335 -19.896 1.00 4.05 H new ATOM 0 HG22 ILE A 21 -17.871 2.331 -20.261 1.00 4.05 H new ATOM 0 HG23 ILE A 21 -18.067 3.868 -19.386 1.00 4.05 H new ATOM 0 HD11 ILE A 21 -14.620 4.044 -16.884 1.00 70.12 H new ATOM 0 HD12 ILE A 21 -14.575 2.441 -17.656 1.00 70.12 H new ATOM 0 HD13 ILE A 21 -15.068 3.869 -18.597 1.00 70.12 H new ATOM 385 N LYS A 22 -18.394 -0.282 -18.816 1.00 54.10 N ATOM 386 CA LYS A 22 -18.725 -1.345 -19.768 1.00 21.44 C ATOM 387 C LYS A 22 -20.035 -2.139 -19.494 1.00 25.32 C ATOM 388 O LYS A 22 -20.342 -3.059 -20.240 1.00 52.14 O ATOM 389 CB LYS A 22 -17.538 -2.290 -20.064 1.00 23.32 C ATOM 390 CG LYS A 22 -16.462 -1.727 -21.022 1.00 45.34 C ATOM 391 CD LYS A 22 -15.696 -0.536 -20.464 1.00 74.45 C ATOM 392 CE LYS A 22 -14.672 -0.003 -21.461 1.00 2.23 C ATOM 393 NZ LYS A 22 -13.679 -1.024 -21.862 1.00 21.40 N ATOM 0 H LYS A 22 -17.545 -0.455 -18.277 1.00 54.10 H new ATOM 0 HA LYS A 22 -18.942 -0.780 -20.674 1.00 21.44 H new ATOM 0 HB2 LYS A 22 -17.059 -2.550 -19.120 1.00 23.32 H new ATOM 0 HB3 LYS A 22 -17.929 -3.215 -20.488 1.00 23.32 H new ATOM 0 HG2 LYS A 22 -15.754 -2.520 -21.263 1.00 45.34 H new ATOM 0 HG3 LYS A 22 -16.941 -1.432 -21.956 1.00 45.34 H new ATOM 0 HD2 LYS A 22 -16.397 0.257 -20.204 1.00 74.45 H new ATOM 0 HD3 LYS A 22 -15.190 -0.828 -19.544 1.00 74.45 H new ATOM 0 HE2 LYS A 22 -15.190 0.361 -22.348 1.00 2.23 H new ATOM 0 HE3 LYS A 22 -14.153 0.849 -21.022 1.00 2.23 H new ATOM 0 HZ1 LYS A 22 -12.905 -0.569 -22.387 1.00 21.40 H new ATOM 0 HZ2 LYS A 22 -13.296 -1.487 -21.014 1.00 21.40 H new ATOM 0 HZ3 LYS A 22 -14.137 -1.735 -22.468 1.00 21.40 H new ATOM 407 N ARG A 23 -20.833 -1.769 -18.477 1.00 74.40 N ATOM 408 CA ARG A 23 -22.159 -2.402 -18.276 1.00 71.52 C ATOM 409 C ARG A 23 -23.124 -2.119 -19.437 1.00 44.24 C ATOM 410 O ARG A 23 -24.232 -2.651 -19.462 1.00 31.13 O ATOM 411 CB ARG A 23 -22.833 -1.945 -16.981 1.00 10.22 C ATOM 412 CG ARG A 23 -22.094 -2.293 -15.722 1.00 1.43 C ATOM 413 CD ARG A 23 -21.945 -3.797 -15.513 1.00 14.32 C ATOM 414 NE ARG A 23 -21.144 -4.072 -14.315 1.00 62.24 N ATOM 415 CZ ARG A 23 -20.704 -5.270 -13.910 1.00 65.30 C ATOM 416 NH1 ARG A 23 -21.003 -6.389 -14.578 1.00 24.24 N ATOM 417 NH2 ARG A 23 -19.954 -5.344 -12.816 1.00 12.43 N ATOM 0 H ARG A 23 -20.595 -1.051 -17.792 1.00 74.40 H new ATOM 0 HA ARG A 23 -21.954 -3.471 -18.223 1.00 71.52 H new ATOM 0 HB2 ARG A 23 -22.964 -0.864 -17.020 1.00 10.22 H new ATOM 0 HB3 ARG A 23 -23.829 -2.385 -16.933 1.00 10.22 H new ATOM 0 HG2 ARG A 23 -21.105 -1.836 -15.750 1.00 1.43 H new ATOM 0 HG3 ARG A 23 -22.619 -1.864 -14.869 1.00 1.43 H new ATOM 0 HD2 ARG A 23 -22.929 -4.256 -15.413 1.00 14.32 H new ATOM 0 HD3 ARG A 23 -21.471 -4.246 -16.386 1.00 14.32 H new ATOM 0 HE ARG A 23 -20.898 -3.271 -13.733 1.00 62.24 H new ATOM 0 HH11 ARG A 23 -21.579 -6.343 -15.418 1.00 24.24 H new ATOM 0 HH12 ARG A 23 -20.655 -7.289 -14.247 1.00 24.24 H new ATOM 0 HH21 ARG A 23 -19.722 -4.496 -12.299 1.00 12.43 H new ATOM 0 HH22 ARG A 23 -19.610 -6.249 -12.493 1.00 12.43 H new ATOM 431 N LEU A 24 -22.751 -1.248 -20.352 1.00 52.41 N ATOM 432 CA LEU A 24 -23.588 -1.004 -21.504 1.00 42.22 C ATOM 433 C LEU A 24 -23.257 -1.966 -22.676 1.00 44.05 C ATOM 434 O LEU A 24 -24.159 -2.644 -23.161 1.00 2.53 O ATOM 435 CB LEU A 24 -23.615 0.475 -21.938 1.00 44.02 C ATOM 436 CG LEU A 24 -24.559 0.806 -23.106 1.00 20.50 C ATOM 437 CD1 LEU A 24 -26.009 0.515 -22.736 1.00 40.43 C ATOM 438 CD2 LEU A 24 -24.400 2.249 -23.529 1.00 73.14 C ATOM 0 H LEU A 24 -21.888 -0.706 -20.321 1.00 52.41 H new ATOM 0 HA LEU A 24 -24.607 -1.228 -21.189 1.00 42.22 H new ATOM 0 HB2 LEU A 24 -23.901 1.082 -21.079 1.00 44.02 H new ATOM 0 HB3 LEU A 24 -22.604 0.772 -22.216 1.00 44.02 H new ATOM 0 HG LEU A 24 -24.289 0.168 -23.947 1.00 20.50 H new ATOM 0 HD11 LEU A 24 -26.655 0.758 -23.579 1.00 40.43 H new ATOM 0 HD12 LEU A 24 -26.116 -0.541 -22.489 1.00 40.43 H new ATOM 0 HD13 LEU A 24 -26.293 1.120 -21.875 1.00 40.43 H new ATOM 0 HD21 LEU A 24 -25.077 2.462 -24.356 1.00 73.14 H new ATOM 0 HD22 LEU A 24 -24.636 2.902 -22.689 1.00 73.14 H new ATOM 0 HD23 LEU A 24 -23.372 2.424 -23.847 1.00 73.14 H new ATOM 450 N PRO A 25 -21.967 -2.076 -23.161 1.00 62.43 N ATOM 451 CA PRO A 25 -21.622 -3.021 -24.238 1.00 61.51 C ATOM 452 C PRO A 25 -21.628 -4.467 -23.774 1.00 44.42 C ATOM 453 O PRO A 25 -21.628 -5.405 -24.570 1.00 53.33 O ATOM 454 CB PRO A 25 -20.231 -2.594 -24.711 1.00 14.34 C ATOM 455 CG PRO A 25 -19.970 -1.287 -24.044 1.00 71.21 C ATOM 456 CD PRO A 25 -20.787 -1.286 -22.785 1.00 64.02 C ATOM 0 HA PRO A 25 -22.361 -2.986 -25.039 1.00 61.51 H new ATOM 0 HB2 PRO A 25 -19.478 -3.333 -24.436 1.00 14.34 H new ATOM 0 HB3 PRO A 25 -20.198 -2.495 -25.796 1.00 14.34 H new ATOM 0 HG2 PRO A 25 -18.910 -1.170 -23.820 1.00 71.21 H new ATOM 0 HG3 PRO A 25 -20.252 -0.457 -24.691 1.00 71.21 H new ATOM 0 HD2 PRO A 25 -20.247 -1.737 -21.952 1.00 64.02 H new ATOM 0 HD3 PRO A 25 -21.058 -0.275 -22.479 1.00 64.02 H new ATOM 464 N LYS A 26 -21.652 -4.620 -22.515 1.00 44.11 N ATOM 465 CA LYS A 26 -21.713 -5.915 -21.882 1.00 34.31 C ATOM 466 C LYS A 26 -23.025 -6.071 -21.169 1.00 61.45 C ATOM 467 O LYS A 26 -23.475 -5.163 -20.467 1.00 33.41 O ATOM 468 CB LYS A 26 -20.577 -6.115 -20.868 1.00 25.41 C ATOM 469 CG LYS A 26 -19.179 -6.217 -21.451 1.00 14.20 C ATOM 470 CD LYS A 26 -19.038 -7.439 -22.344 1.00 30.52 C ATOM 471 CE LYS A 26 -17.592 -7.668 -22.749 1.00 2.13 C ATOM 472 NZ LYS A 26 -17.020 -6.533 -23.492 1.00 64.52 N ATOM 0 H LYS A 26 -21.630 -3.841 -21.857 1.00 44.11 H new ATOM 0 HA LYS A 26 -21.609 -6.663 -22.668 1.00 34.31 H new ATOM 0 HB2 LYS A 26 -20.596 -5.285 -20.162 1.00 25.41 H new ATOM 0 HB3 LYS A 26 -20.780 -7.022 -20.299 1.00 25.41 H new ATOM 0 HG2 LYS A 26 -18.956 -5.318 -22.025 1.00 14.20 H new ATOM 0 HG3 LYS A 26 -18.449 -6.269 -20.643 1.00 14.20 H new ATOM 0 HD2 LYS A 26 -19.414 -8.318 -21.821 1.00 30.52 H new ATOM 0 HD3 LYS A 26 -19.651 -7.312 -23.236 1.00 30.52 H new ATOM 0 HE2 LYS A 26 -16.994 -7.850 -21.856 1.00 2.13 H new ATOM 0 HE3 LYS A 26 -17.530 -8.567 -23.363 1.00 2.13 H new ATOM 0 HZ1 LYS A 26 -16.062 -6.777 -23.816 1.00 64.52 H new ATOM 0 HZ2 LYS A 26 -17.619 -6.319 -24.315 1.00 64.52 H new ATOM 0 HZ3 LYS A 26 -16.974 -5.700 -22.871 1.00 64.52 H new