USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 211 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 20 GLN : amide:sc= -0.532 K(o=-1.5,f=-2.7) USER MOD Set 1.2: A 24 ASN : amide:sc= -0.959 K(o=-1.5,f=-3.2!) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot 120:sc= 0.0461 USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 12 N ALA A 2 1.404 -0.110 -3.036 1.00 1.45 N ATOM 13 CA ALA A 2 1.179 -1.535 -3.242 1.00 3.13 C ATOM 14 C ALA A 2 1.935 -2.038 -4.467 1.00 23.44 C ATOM 15 O ALA A 2 2.387 -3.183 -4.501 1.00 62.32 O ATOM 16 CB ALA A 2 -0.309 -1.819 -3.384 1.00 24.43 C ATOM 0 HA ALA A 2 1.558 -2.068 -2.370 1.00 3.13 H new ATOM 0 HB1 ALA A 2 -0.463 -2.887 -3.537 1.00 24.43 H new ATOM 0 HB2 ALA A 2 -0.828 -1.504 -2.478 1.00 24.43 H new ATOM 0 HB3 ALA A 2 -0.704 -1.269 -4.238 1.00 24.43 H new ATOM 22 N ILE A 3 2.068 -1.177 -5.469 1.00 44.13 N ATOM 23 CA ILE A 3 2.770 -1.535 -6.696 1.00 22.24 C ATOM 24 C ILE A 3 4.150 -2.108 -6.392 1.00 4.02 C ATOM 25 O ILE A 3 4.654 -2.963 -7.121 1.00 61.31 O ATOM 26 CB ILE A 3 2.925 -0.321 -7.631 1.00 30.42 C ATOM 27 CG1 ILE A 3 1.554 0.268 -7.969 1.00 31.23 C ATOM 28 CG2 ILE A 3 3.663 -0.721 -8.900 1.00 20.23 C ATOM 29 CD1 ILE A 3 1.627 1.543 -8.779 1.00 63.22 C ATOM 0 H ILE A 3 1.699 -0.226 -5.456 1.00 44.13 H new ATOM 0 HA ILE A 3 2.166 -2.293 -7.195 1.00 22.24 H new ATOM 0 HB ILE A 3 3.511 0.442 -7.118 1.00 30.42 H new ATOM 0 HG12 ILE A 3 0.976 -0.472 -8.523 1.00 31.23 H new ATOM 0 HG13 ILE A 3 1.014 0.466 -7.043 1.00 31.23 H new ATOM 0 HG21 ILE A 3 3.765 0.147 -9.551 1.00 20.23 H new ATOM 0 HG22 ILE A 3 4.652 -1.099 -8.642 1.00 20.23 H new ATOM 0 HG23 ILE A 3 3.101 -1.499 -9.418 1.00 20.23 H new ATOM 0 HD11 ILE A 3 0.619 1.904 -8.982 1.00 63.22 H new ATOM 0 HD12 ILE A 3 2.177 2.299 -8.219 1.00 63.22 H new ATOM 0 HD13 ILE A 3 2.138 1.347 -9.721 1.00 63.22 H new ATOM 41 N LEU A 4 4.757 -1.633 -5.310 1.00 11.42 N ATOM 42 CA LEU A 4 6.079 -2.099 -4.907 1.00 4.40 C ATOM 43 C LEU A 4 6.119 -3.621 -4.828 1.00 23.34 C ATOM 44 O LEU A 4 7.083 -4.250 -5.263 1.00 24.34 O ATOM 45 CB LEU A 4 6.464 -1.496 -3.555 1.00 2.22 C ATOM 46 CG LEU A 4 7.944 -1.581 -3.178 1.00 72.35 C ATOM 47 CD1 LEU A 4 8.331 -0.426 -2.268 1.00 73.22 C ATOM 48 CD2 LEU A 4 8.248 -2.914 -2.510 1.00 70.33 C ATOM 0 H LEU A 4 4.354 -0.925 -4.696 1.00 11.42 H new ATOM 0 HA LEU A 4 6.797 -1.774 -5.660 1.00 4.40 H new ATOM 0 HB2 LEU A 4 6.168 -0.447 -3.550 1.00 2.22 H new ATOM 0 HB3 LEU A 4 5.883 -1.994 -2.779 1.00 2.22 H new ATOM 0 HG LEU A 4 8.536 -1.511 -4.090 1.00 72.35 H new ATOM 0 HD11 LEU A 4 9.387 -0.504 -2.011 1.00 73.22 H new ATOM 0 HD12 LEU A 4 8.151 0.518 -2.782 1.00 73.22 H new ATOM 0 HD13 LEU A 4 7.732 -0.463 -1.358 1.00 73.22 H new ATOM 0 HD21 LEU A 4 9.305 -2.957 -2.249 1.00 70.33 H new ATOM 0 HD22 LEU A 4 7.646 -3.014 -1.607 1.00 70.33 H new ATOM 0 HD23 LEU A 4 8.010 -3.727 -3.196 1.00 70.33 H new ATOM 60 N ALA A 5 5.064 -4.208 -4.271 1.00 4.50 N ATOM 61 CA ALA A 5 4.977 -5.656 -4.139 1.00 30.53 C ATOM 62 C ALA A 5 4.625 -6.309 -5.471 1.00 61.22 C ATOM 63 O ALA A 5 4.939 -7.477 -5.703 1.00 5.00 O ATOM 64 CB ALA A 5 3.950 -6.029 -3.079 1.00 45.31 C ATOM 0 H ALA A 5 4.258 -3.702 -3.904 1.00 4.50 H new ATOM 0 HA ALA A 5 5.954 -6.027 -3.829 1.00 30.53 H new ATOM 0 HB1 ALA A 5 3.896 -7.114 -2.991 1.00 45.31 H new ATOM 0 HB2 ALA A 5 4.245 -5.602 -2.121 1.00 45.31 H new ATOM 0 HB3 ALA A 5 2.973 -5.639 -3.365 1.00 45.31 H new ATOM 70 N ILE A 6 3.971 -5.549 -6.343 1.00 1.23 N ATOM 71 CA ILE A 6 3.577 -6.054 -7.652 1.00 23.21 C ATOM 72 C ILE A 6 4.769 -6.107 -8.602 1.00 31.11 C ATOM 73 O ILE A 6 5.178 -7.181 -9.044 1.00 23.31 O ATOM 74 CB ILE A 6 2.472 -5.186 -8.281 1.00 74.12 C ATOM 75 CG1 ILE A 6 1.253 -5.125 -7.358 1.00 23.24 C ATOM 76 CG2 ILE A 6 2.082 -5.733 -9.646 1.00 54.23 C ATOM 77 CD1 ILE A 6 0.293 -4.006 -7.697 1.00 23.42 C ATOM 0 H ILE A 6 3.703 -4.581 -6.166 1.00 1.23 H new ATOM 0 HA ILE A 6 3.192 -7.062 -7.499 1.00 23.21 H new ATOM 0 HB ILE A 6 2.856 -4.174 -8.412 1.00 74.12 H new ATOM 0 HG12 ILE A 6 0.722 -6.076 -7.408 1.00 23.24 H new ATOM 0 HG13 ILE A 6 1.592 -5.003 -6.329 1.00 23.24 H new ATOM 0 HG21 ILE A 6 1.300 -5.109 -10.078 1.00 54.23 H new ATOM 0 HG22 ILE A 6 2.953 -5.730 -10.302 1.00 54.23 H new ATOM 0 HG23 ILE A 6 1.714 -6.753 -9.537 1.00 54.23 H new ATOM 0 HD11 ILE A 6 -0.546 -4.024 -7.002 1.00 23.42 H new ATOM 0 HD12 ILE A 6 0.808 -3.049 -7.619 1.00 23.42 H new ATOM 0 HD13 ILE A 6 -0.075 -4.138 -8.714 1.00 23.42 H new ATOM 89 N THR A 7 5.324 -4.940 -8.912 1.00 2.41 N ATOM 90 CA THR A 7 6.470 -4.852 -9.809 1.00 34.12 C ATOM 91 C THR A 7 7.603 -5.760 -9.344 1.00 13.44 C ATOM 92 O THR A 7 8.374 -6.272 -10.155 1.00 65.13 O ATOM 93 CB THR A 7 6.994 -3.407 -9.912 1.00 34.34 C ATOM 94 OG1 THR A 7 7.971 -3.314 -10.954 1.00 10.41 O ATOM 95 CG2 THR A 7 7.606 -2.959 -8.593 1.00 40.43 C ATOM 0 H THR A 7 4.998 -4.042 -8.555 1.00 2.41 H new ATOM 0 HA THR A 7 6.128 -5.177 -10.792 1.00 34.12 H new ATOM 0 HB THR A 7 6.153 -2.754 -10.144 1.00 34.34 H new ATOM 0 HG1 THR A 7 8.298 -2.392 -11.014 1.00 10.41 H new ATOM 0 HG21 THR A 7 7.969 -1.936 -8.689 1.00 40.43 H new ATOM 0 HG22 THR A 7 6.851 -3.004 -7.808 1.00 40.43 H new ATOM 0 HG23 THR A 7 8.437 -3.616 -8.335 1.00 40.43 H new ATOM 103 N LEU A 8 7.698 -5.955 -8.033 1.00 75.31 N ATOM 104 CA LEU A 8 8.737 -6.803 -7.459 1.00 41.23 C ATOM 105 C LEU A 8 8.386 -8.279 -7.618 1.00 15.42 C ATOM 106 O LEU A 8 9.160 -9.055 -8.174 1.00 62.44 O ATOM 107 CB LEU A 8 8.935 -6.470 -5.979 1.00 52.15 C ATOM 108 CG LEU A 8 10.189 -7.048 -5.323 1.00 71.42 C ATOM 109 CD1 LEU A 8 10.654 -6.157 -4.182 1.00 41.44 C ATOM 110 CD2 LEU A 8 9.926 -8.462 -4.825 1.00 3.15 C ATOM 0 H LEU A 8 7.068 -5.537 -7.348 1.00 75.31 H new ATOM 0 HA LEU A 8 9.666 -6.610 -7.996 1.00 41.23 H new ATOM 0 HB2 LEU A 8 8.960 -5.386 -5.871 1.00 52.15 H new ATOM 0 HB3 LEU A 8 8.064 -6.825 -5.428 1.00 52.15 H new ATOM 0 HG LEU A 8 10.981 -7.088 -6.071 1.00 71.42 H new ATOM 0 HD11 LEU A 8 11.548 -6.585 -3.727 1.00 41.44 H new ATOM 0 HD12 LEU A 8 10.883 -5.163 -4.567 1.00 41.44 H new ATOM 0 HD13 LEU A 8 9.865 -6.084 -3.433 1.00 41.44 H new ATOM 0 HD21 LEU A 8 10.829 -8.858 -4.361 1.00 3.15 H new ATOM 0 HD22 LEU A 8 9.119 -8.446 -4.093 1.00 3.15 H new ATOM 0 HD23 LEU A 8 9.641 -9.096 -5.664 1.00 3.15 H new ATOM 122 N GLY A 9 7.210 -8.658 -7.126 1.00 11.12 N ATOM 123 CA GLY A 9 6.775 -10.039 -7.225 1.00 2.04 C ATOM 124 C GLY A 9 6.813 -10.558 -8.648 1.00 60.31 C ATOM 125 O GLY A 9 7.198 -11.703 -8.888 1.00 71.11 O ATOM 0 H GLY A 9 6.551 -8.033 -6.661 1.00 11.12 H new ATOM 0 HA2 GLY A 9 7.411 -10.663 -6.597 1.00 2.04 H new ATOM 0 HA3 GLY A 9 5.760 -10.126 -6.837 1.00 2.04 H new ATOM 129 N ILE A 10 6.411 -9.716 -9.594 1.00 64.32 N ATOM 130 CA ILE A 10 6.401 -10.097 -11.001 1.00 74.41 C ATOM 131 C ILE A 10 7.812 -10.112 -11.578 1.00 3.25 C ATOM 132 O ILE A 10 8.090 -10.814 -12.550 1.00 24.34 O ATOM 133 CB ILE A 10 5.527 -9.143 -11.836 1.00 71.03 C ATOM 134 CG1 ILE A 10 4.093 -9.132 -11.303 1.00 53.44 C ATOM 135 CG2 ILE A 10 5.550 -9.550 -13.302 1.00 71.01 C ATOM 136 CD1 ILE A 10 3.424 -10.488 -11.340 1.00 12.14 C ATOM 0 H ILE A 10 6.088 -8.766 -9.412 1.00 64.32 H new ATOM 0 HA ILE A 10 5.980 -11.101 -11.052 1.00 74.41 H new ATOM 0 HB ILE A 10 5.933 -8.135 -11.753 1.00 71.03 H new ATOM 0 HG12 ILE A 10 4.099 -8.767 -10.276 1.00 53.44 H new ATOM 0 HG13 ILE A 10 3.502 -8.428 -11.889 1.00 53.44 H new ATOM 0 HG21 ILE A 10 4.928 -8.866 -13.879 1.00 71.01 H new ATOM 0 HG22 ILE A 10 6.574 -9.511 -13.674 1.00 71.01 H new ATOM 0 HG23 ILE A 10 5.165 -10.565 -13.404 1.00 71.01 H new ATOM 0 HD11 ILE A 10 2.411 -10.405 -10.947 1.00 12.14 H new ATOM 0 HD12 ILE A 10 3.386 -10.847 -12.368 1.00 12.14 H new ATOM 0 HD13 ILE A 10 3.992 -11.191 -10.731 1.00 12.14 H new ATOM 148 N PHE A 11 8.701 -9.333 -10.970 1.00 44.34 N ATOM 149 CA PHE A 11 10.086 -9.256 -11.423 1.00 33.15 C ATOM 150 C PHE A 11 10.909 -10.407 -10.852 1.00 32.15 C ATOM 151 O PHE A 11 11.910 -10.819 -11.437 1.00 52.41 O ATOM 152 CB PHE A 11 10.705 -7.919 -11.012 1.00 41.52 C ATOM 153 CG PHE A 11 12.154 -7.789 -11.386 1.00 70.04 C ATOM 154 CD1 PHE A 11 13.106 -7.478 -10.429 1.00 35.25 C ATOM 155 CD2 PHE A 11 12.564 -7.978 -12.696 1.00 43.44 C ATOM 156 CE1 PHE A 11 14.440 -7.359 -10.769 1.00 53.44 C ATOM 157 CE2 PHE A 11 13.897 -7.860 -13.043 1.00 51.21 C ATOM 158 CZ PHE A 11 14.836 -7.549 -12.079 1.00 14.32 C ATOM 0 H PHE A 11 8.488 -8.747 -10.163 1.00 44.34 H new ATOM 0 HA PHE A 11 10.092 -9.332 -12.510 1.00 33.15 H new ATOM 0 HB2 PHE A 11 10.144 -7.109 -11.478 1.00 41.52 H new ATOM 0 HB3 PHE A 11 10.604 -7.797 -9.934 1.00 41.52 H new ATOM 0 HD1 PHE A 11 12.802 -7.327 -9.404 1.00 35.25 H new ATOM 0 HD2 PHE A 11 11.834 -8.220 -13.454 1.00 43.44 H new ATOM 0 HE1 PHE A 11 15.172 -7.118 -10.012 1.00 53.44 H new ATOM 0 HE2 PHE A 11 14.204 -8.011 -14.067 1.00 51.21 H new ATOM 0 HZ PHE A 11 15.878 -7.455 -12.349 1.00 14.32 H new ATOM 168 N ALA A 12 10.479 -10.922 -9.704 1.00 1.40 N ATOM 169 CA ALA A 12 11.174 -12.026 -9.054 1.00 3.51 C ATOM 170 C ALA A 12 11.224 -13.252 -9.959 1.00 31.03 C ATOM 171 O ALA A 12 12.297 -13.784 -10.243 1.00 64.31 O ATOM 172 CB ALA A 12 10.501 -12.368 -7.733 1.00 63.41 C ATOM 0 H ALA A 12 9.653 -10.592 -9.205 1.00 1.40 H new ATOM 0 HA ALA A 12 12.199 -11.712 -8.856 1.00 3.51 H new ATOM 0 HB1 ALA A 12 11.030 -13.194 -7.258 1.00 63.41 H new ATOM 0 HB2 ALA A 12 10.524 -11.498 -7.077 1.00 63.41 H new ATOM 0 HB3 ALA A 12 9.466 -12.657 -7.916 1.00 63.41 H new ATOM 192 N GLY A 14 11.025 -13.416 -12.912 1.00 65.33 N ATOM 193 CA GLY A 14 11.810 -13.123 -14.097 1.00 44.41 C ATOM 194 C GLY A 14 13.152 -13.827 -14.093 1.00 24.22 C ATOM 195 O GLY A 14 13.711 -14.121 -15.150 1.00 54.02 O ATOM 0 HA2 GLY A 14 11.250 -13.421 -14.983 1.00 44.41 H new ATOM 0 HA3 GLY A 14 11.968 -12.047 -14.167 1.00 44.41 H new ATOM 199 N TYR A 15 13.673 -14.098 -12.901 1.00 12.20 N ATOM 200 CA TYR A 15 14.960 -14.769 -12.763 1.00 41.45 C ATOM 201 C TYR A 15 14.808 -16.278 -12.923 1.00 74.12 C ATOM 202 O TYR A 15 15.180 -16.846 -13.949 1.00 32.20 O ATOM 203 CB TYR A 15 15.583 -14.449 -11.403 1.00 52.34 C ATOM 204 CG TYR A 15 16.180 -13.062 -11.322 1.00 12.01 C ATOM 205 CD1 TYR A 15 17.227 -12.685 -12.154 1.00 72.12 C ATOM 206 CD2 TYR A 15 15.698 -12.129 -10.412 1.00 52.13 C ATOM 207 CE1 TYR A 15 17.776 -11.419 -12.083 1.00 31.51 C ATOM 208 CE2 TYR A 15 16.240 -10.861 -10.335 1.00 52.30 C ATOM 209 CZ TYR A 15 17.279 -10.511 -11.172 1.00 53.31 C ATOM 210 OH TYR A 15 17.822 -9.249 -11.097 1.00 42.23 O ATOM 0 H TYR A 15 13.223 -13.863 -12.016 1.00 12.20 H new ATOM 0 HA TYR A 15 15.618 -14.403 -13.551 1.00 41.45 H new ATOM 0 HB2 TYR A 15 14.821 -14.553 -10.630 1.00 52.34 H new ATOM 0 HB3 TYR A 15 16.359 -15.183 -11.187 1.00 52.34 H new ATOM 0 HD1 TYR A 15 17.619 -13.394 -12.869 1.00 72.12 H new ATOM 0 HD2 TYR A 15 14.886 -12.400 -9.754 1.00 52.13 H new ATOM 0 HE1 TYR A 15 18.590 -11.142 -12.737 1.00 31.51 H new ATOM 0 HE2 TYR A 15 15.852 -10.147 -9.623 1.00 52.30 H new ATOM 0 HH TYR A 15 17.130 -8.583 -11.293 1.00 42.23 H new ATOM 220 N GLY A 16 14.256 -16.922 -11.899 1.00 71.41 N ATOM 221 CA GLY A 16 14.063 -18.360 -11.945 1.00 14.05 C ATOM 222 C GLY A 16 14.425 -19.035 -10.637 1.00 21.32 C ATOM 223 O GLY A 16 14.542 -18.378 -9.603 1.00 21.11 O ATOM 0 H GLY A 16 13.939 -16.474 -11.039 1.00 71.41 H new ATOM 0 HA2 GLY A 16 13.022 -18.576 -12.186 1.00 14.05 H new ATOM 0 HA3 GLY A 16 14.670 -18.780 -12.747 1.00 14.05 H new ATOM 227 N MET A 17 14.602 -20.352 -10.681 1.00 54.25 N ATOM 228 CA MET A 17 14.952 -21.116 -9.490 1.00 64.32 C ATOM 229 C MET A 17 16.445 -21.010 -9.196 1.00 64.33 C ATOM 230 O MET A 17 16.847 -20.526 -8.139 1.00 31.52 O ATOM 231 CB MET A 17 14.558 -22.584 -9.666 1.00 22.04 C ATOM 232 CG MET A 17 13.055 -22.810 -9.694 1.00 64.42 C ATOM 233 SD MET A 17 12.354 -22.612 -11.344 1.00 3.35 S ATOM 234 CE MET A 17 12.709 -24.216 -12.058 1.00 1.53 C ATOM 0 H MET A 17 14.509 -20.912 -11.529 1.00 54.25 H new ATOM 0 HA MET A 17 14.403 -20.699 -8.646 1.00 64.32 H new ATOM 0 HB2 MET A 17 14.991 -22.959 -10.593 1.00 22.04 H new ATOM 0 HB3 MET A 17 14.990 -23.168 -8.853 1.00 22.04 H new ATOM 0 HG2 MET A 17 12.835 -23.813 -9.328 1.00 64.42 H new ATOM 0 HG3 MET A 17 12.573 -22.109 -9.012 1.00 64.42 H new ATOM 0 HE1 MET A 17 12.335 -24.250 -13.081 1.00 1.53 H new ATOM 0 HE2 MET A 17 13.786 -24.383 -12.059 1.00 1.53 H new ATOM 0 HE3 MET A 17 12.222 -24.993 -11.468 1.00 1.53 H new ATOM 244 N GLY A 18 17.264 -21.466 -10.140 1.00 31.53 N ATOM 245 CA GLY A 18 18.703 -21.414 -9.962 1.00 22.01 C ATOM 246 C GLY A 18 19.288 -20.073 -10.358 1.00 52.24 C ATOM 247 O GLY A 18 20.392 -19.721 -9.942 1.00 73.02 O ATOM 0 H GLY A 18 16.956 -21.870 -11.024 1.00 31.53 H new ATOM 0 HA2 GLY A 18 18.945 -21.619 -8.919 1.00 22.01 H new ATOM 0 HA3 GLY A 18 19.168 -22.200 -10.557 1.00 22.01 H new ATOM 251 N VAL A 19 18.547 -19.322 -11.167 1.00 50.22 N ATOM 252 CA VAL A 19 18.999 -18.012 -11.621 1.00 15.22 C ATOM 253 C VAL A 19 19.253 -17.080 -10.442 1.00 11.53 C ATOM 254 O VAL A 19 20.379 -16.635 -10.222 1.00 1.02 O ATOM 255 CB VAL A 19 17.971 -17.360 -12.564 1.00 54.44 C ATOM 256 CG1 VAL A 19 18.449 -15.985 -13.007 1.00 73.10 C ATOM 257 CG2 VAL A 19 17.708 -18.255 -13.766 1.00 43.52 C ATOM 0 H VAL A 19 17.631 -19.598 -11.521 1.00 50.22 H new ATOM 0 HA VAL A 19 19.931 -18.169 -12.164 1.00 15.22 H new ATOM 0 HB VAL A 19 17.034 -17.235 -12.021 1.00 54.44 H new ATOM 0 HG11 VAL A 19 17.710 -15.540 -13.673 1.00 73.10 H new ATOM 0 HG12 VAL A 19 18.581 -15.347 -12.133 1.00 73.10 H new ATOM 0 HG13 VAL A 19 19.399 -16.082 -13.533 1.00 73.10 H new ATOM 0 HG21 VAL A 19 16.979 -17.779 -14.422 1.00 43.52 H new ATOM 0 HG22 VAL A 19 18.638 -18.414 -14.312 1.00 43.52 H new ATOM 0 HG23 VAL A 19 17.318 -19.215 -13.427 1.00 43.52 H new ATOM 267 N GLN A 20 18.199 -16.788 -9.686 1.00 73.35 N ATOM 268 CA GLN A 20 18.308 -15.908 -8.529 1.00 64.21 C ATOM 269 C GLN A 20 19.114 -16.570 -7.416 1.00 70.32 C ATOM 270 O GLN A 20 19.725 -15.893 -6.590 1.00 11.54 O ATOM 271 CB GLN A 20 16.918 -15.532 -8.014 1.00 71.41 C ATOM 272 CG GLN A 20 16.068 -16.732 -7.626 1.00 40.45 C ATOM 273 CD GLN A 20 16.299 -17.173 -6.195 1.00 5.43 C ATOM 274 OE1 GLN A 20 16.449 -16.346 -5.295 1.00 13.44 O ATOM 275 NE2 GLN A 20 16.330 -18.482 -5.976 1.00 5.01 N ATOM 0 H GLN A 20 17.260 -17.148 -9.854 1.00 73.35 H new ATOM 0 HA GLN A 20 18.829 -15.003 -8.841 1.00 64.21 H new ATOM 0 HB2 GLN A 20 17.025 -14.878 -7.149 1.00 71.41 H new ATOM 0 HB3 GLN A 20 16.397 -14.961 -8.783 1.00 71.41 H new ATOM 0 HG2 GLN A 20 15.015 -16.485 -7.760 1.00 40.45 H new ATOM 0 HG3 GLN A 20 16.289 -17.561 -8.298 1.00 40.45 H new ATOM 0 HE21 GLN A 20 16.201 -19.132 -6.751 1.00 5.01 H new ATOM 0 HE22 GLN A 20 16.483 -18.838 -5.032 1.00 5.01 H new ATOM 284 N LYS A 21 19.111 -17.899 -7.400 1.00 52.13 N ATOM 285 CA LYS A 21 19.842 -18.654 -6.390 1.00 33.23 C ATOM 286 C LYS A 21 21.347 -18.489 -6.570 1.00 63.45 C ATOM 287 O LYS A 21 22.114 -18.618 -5.617 1.00 21.43 O ATOM 288 CB LYS A 21 19.468 -20.136 -6.462 1.00 32.52 C ATOM 289 CG LYS A 21 20.178 -20.994 -5.428 1.00 51.24 C ATOM 290 CD LYS A 21 19.424 -22.286 -5.162 1.00 53.25 C ATOM 291 CE LYS A 21 19.337 -23.148 -6.412 1.00 64.24 C ATOM 292 NZ LYS A 21 18.937 -24.547 -6.095 1.00 14.23 N ATOM 0 H LYS A 21 18.610 -18.475 -8.076 1.00 52.13 H new ATOM 0 HA LYS A 21 19.567 -18.263 -5.410 1.00 33.23 H new ATOM 0 HB2 LYS A 21 18.391 -20.237 -6.328 1.00 32.52 H new ATOM 0 HB3 LYS A 21 19.702 -20.513 -7.457 1.00 32.52 H new ATOM 0 HG2 LYS A 21 21.185 -21.224 -5.775 1.00 51.24 H new ATOM 0 HG3 LYS A 21 20.281 -20.434 -4.498 1.00 51.24 H new ATOM 0 HD2 LYS A 21 19.923 -22.843 -4.369 1.00 53.25 H new ATOM 0 HD3 LYS A 21 18.420 -22.056 -4.807 1.00 53.25 H new ATOM 0 HE2 LYS A 21 18.616 -22.712 -7.104 1.00 64.24 H new ATOM 0 HE3 LYS A 21 20.302 -23.152 -6.918 1.00 64.24 H new ATOM 0 HZ1 LYS A 21 18.889 -25.102 -6.973 1.00 14.23 H new ATOM 0 HZ2 LYS A 21 19.638 -24.972 -5.455 1.00 14.23 H new ATOM 0 HZ3 LYS A 21 18.004 -24.546 -5.635 1.00 14.23 H new ATOM 306 N ALA A 22 21.763 -18.202 -7.800 1.00 22.43 N ATOM 307 CA ALA A 22 23.177 -18.016 -8.104 1.00 35.51 C ATOM 308 C ALA A 22 23.809 -16.991 -7.169 1.00 50.13 C ATOM 309 O ALA A 22 24.936 -17.170 -6.708 1.00 25.32 O ATOM 310 CB ALA A 22 23.353 -17.591 -9.554 1.00 74.11 C ATOM 0 H ALA A 22 21.141 -18.093 -8.601 1.00 22.43 H new ATOM 0 HA ALA A 22 23.685 -18.968 -7.952 1.00 35.51 H new ATOM 0 HB1 ALA A 22 24.413 -17.456 -9.767 1.00 74.11 H new ATOM 0 HB2 ALA A 22 22.946 -18.360 -10.211 1.00 74.11 H new ATOM 0 HB3 ALA A 22 22.826 -16.652 -9.725 1.00 74.11 H new ATOM 316 N ILE A 23 23.077 -15.917 -6.895 1.00 11.40 N ATOM 317 CA ILE A 23 23.567 -14.863 -6.015 1.00 20.10 C ATOM 318 C ILE A 23 23.599 -15.330 -4.564 1.00 13.45 C ATOM 319 O ILE A 23 24.374 -14.822 -3.755 1.00 25.32 O ATOM 320 CB ILE A 23 22.698 -13.595 -6.116 1.00 62.51 C ATOM 321 CG1 ILE A 23 22.578 -13.149 -7.574 1.00 54.54 C ATOM 322 CG2 ILE A 23 23.285 -12.482 -5.262 1.00 0.41 C ATOM 323 CD1 ILE A 23 21.586 -12.025 -7.782 1.00 71.31 C ATOM 0 H ILE A 23 22.142 -15.753 -7.270 1.00 11.40 H new ATOM 0 HA ILE A 23 24.580 -14.626 -6.340 1.00 20.10 H new ATOM 0 HB ILE A 23 21.700 -13.824 -5.743 1.00 62.51 H new ATOM 0 HG12 ILE A 23 23.557 -12.829 -7.929 1.00 54.54 H new ATOM 0 HG13 ILE A 23 22.281 -14.002 -8.183 1.00 54.54 H new ATOM 0 HG21 ILE A 23 22.660 -11.593 -5.344 1.00 0.41 H new ATOM 0 HG22 ILE A 23 23.324 -12.804 -4.221 1.00 0.41 H new ATOM 0 HG23 ILE A 23 24.292 -12.251 -5.608 1.00 0.41 H new ATOM 0 HD11 ILE A 23 21.553 -11.760 -8.839 1.00 71.31 H new ATOM 0 HD12 ILE A 23 20.597 -12.348 -7.458 1.00 71.31 H new ATOM 0 HD13 ILE A 23 21.893 -11.156 -7.200 1.00 71.31 H new ATOM 335 N ASN A 24 22.751 -16.301 -4.241 1.00 72.13 N ATOM 336 CA ASN A 24 22.682 -16.838 -2.887 1.00 44.10 C ATOM 337 C ASN A 24 23.775 -17.878 -2.658 1.00 40.22 C ATOM 338 O ASN A 24 24.314 -17.995 -1.558 1.00 3.34 O ATOM 339 CB ASN A 24 21.308 -17.461 -2.632 1.00 4.22 C ATOM 340 CG ASN A 24 20.173 -16.514 -2.969 1.00 13.14 C ATOM 341 OD1 ASN A 24 19.195 -16.902 -3.608 1.00 70.01 O ATOM 342 ND2 ASN A 24 20.298 -15.264 -2.538 1.00 53.24 N ATOM 0 H ASN A 24 22.102 -16.732 -4.899 1.00 72.13 H new ATOM 0 HA ASN A 24 22.836 -16.015 -2.188 1.00 44.10 H new ATOM 0 HB2 ASN A 24 21.208 -18.370 -3.226 1.00 4.22 H new ATOM 0 HB3 ASN A 24 21.234 -17.755 -1.585 1.00 4.22 H new ATOM 0 HD21 ASN A 24 19.566 -14.582 -2.733 1.00 53.24 H new ATOM 0 HD22 ASN A 24 21.126 -14.986 -2.012 1.00 53.24 H new ATOM 349 N ASP A 25 24.097 -18.630 -3.705 1.00 14.02 N ATOM 350 CA ASP A 25 25.126 -19.659 -3.619 1.00 61.33 C ATOM 351 C ASP A 25 26.414 -19.092 -3.031 1.00 42.10 C ATOM 352 O ASP A 25 27.171 -19.802 -2.368 1.00 52.41 O ATOM 353 CB ASP A 25 25.400 -20.253 -5.002 1.00 43.30 C ATOM 354 CG ASP A 25 26.428 -21.367 -4.961 1.00 11.44 C ATOM 355 OD1 ASP A 25 27.633 -21.058 -4.850 1.00 63.54 O ATOM 356 OD2 ASP A 25 26.027 -22.546 -5.038 1.00 34.45 O ATOM 0 H ASP A 25 23.660 -18.546 -4.623 1.00 14.02 H new ATOM 0 HA ASP A 25 24.763 -20.447 -2.959 1.00 61.33 H new ATOM 0 HB2 ASP A 25 24.469 -20.637 -5.420 1.00 43.30 H new ATOM 0 HB3 ASP A 25 25.749 -19.465 -5.670 1.00 43.30 H new ATOM 361 N ARG A 26 26.657 -17.809 -3.279 1.00 62.02 N ATOM 362 CA ARG A 26 27.855 -17.147 -2.776 1.00 71.12 C ATOM 363 C ARG A 26 27.544 -16.345 -1.516 1.00 21.12 C ATOM 364 O ARG A 26 28.369 -16.255 -0.607 1.00 0.25 O ATOM 365 CB ARG A 26 28.443 -16.227 -3.847 1.00 54.54 C ATOM 366 CG ARG A 26 28.709 -16.925 -5.171 1.00 1.30 C ATOM 367 CD ARG A 26 29.755 -16.185 -5.990 1.00 64.20 C ATOM 368 NE ARG A 26 31.108 -16.422 -5.492 1.00 71.15 N ATOM 369 CZ ARG A 26 32.193 -15.863 -6.018 1.00 35.33 C ATOM 370 NH1 ARG A 26 32.084 -15.039 -7.051 1.00 32.34 N ATOM 371 NH2 ARG A 26 33.389 -16.128 -5.509 1.00 62.21 N ATOM 0 H ARG A 26 26.040 -17.207 -3.825 1.00 62.02 H new ATOM 0 HA ARG A 26 28.586 -17.915 -2.526 1.00 71.12 H new ATOM 0 HB2 ARG A 26 27.758 -15.396 -4.015 1.00 54.54 H new ATOM 0 HB3 ARG A 26 29.376 -15.802 -3.476 1.00 54.54 H new ATOM 0 HG2 ARG A 26 29.046 -17.945 -4.985 1.00 1.30 H new ATOM 0 HG3 ARG A 26 27.782 -16.994 -5.740 1.00 1.30 H new ATOM 0 HD2 ARG A 26 29.691 -16.502 -7.031 1.00 64.20 H new ATOM 0 HD3 ARG A 26 29.543 -15.116 -5.968 1.00 64.20 H new ATOM 0 HE ARG A 26 31.226 -17.051 -4.697 1.00 71.15 H new ATOM 0 HH11 ARG A 26 31.166 -14.833 -7.444 1.00 32.34 H new ATOM 0 HH12 ARG A 26 32.918 -14.611 -7.453 1.00 32.34 H new ATOM 0 HH21 ARG A 26 33.476 -16.761 -4.714 1.00 62.21 H new ATOM 0 HH22 ARG A 26 34.222 -15.699 -5.913 1.00 62.21 H new ATOM 385 N ARG A 27 26.350 -15.764 -1.470 1.00 35.53 N ATOM 386 CA ARG A 27 25.931 -14.969 -0.322 1.00 54.32 C ATOM 387 C ARG A 27 24.412 -14.987 -0.173 1.00 41.34 C ATOM 388 O ARG A 27 23.730 -14.029 -0.540 1.00 31.54 O ATOM 389 CB ARG A 27 26.422 -13.527 -0.467 1.00 65.52 C ATOM 390 CG ARG A 27 27.917 -13.369 -0.243 1.00 44.32 C ATOM 391 CD ARG A 27 28.318 -13.788 1.162 1.00 32.55 C ATOM 392 NE ARG A 27 29.662 -13.333 1.508 1.00 54.30 N ATOM 393 CZ ARG A 27 30.770 -13.958 1.128 1.00 61.21 C ATOM 394 NH1 ARG A 27 30.695 -15.059 0.393 1.00 23.55 N ATOM 395 NH2 ARG A 27 31.957 -13.482 1.482 1.00 52.30 N ATOM 0 H ARG A 27 25.656 -15.829 -2.214 1.00 35.53 H new ATOM 0 HA ARG A 27 26.372 -15.408 0.573 1.00 54.32 H new ATOM 0 HB2 ARG A 27 26.172 -13.165 -1.464 1.00 65.52 H new ATOM 0 HB3 ARG A 27 25.888 -12.897 0.244 1.00 65.52 H new ATOM 0 HG2 ARG A 27 28.461 -13.970 -0.972 1.00 44.32 H new ATOM 0 HG3 ARG A 27 28.203 -12.330 -0.409 1.00 44.32 H new ATOM 0 HD2 ARG A 27 27.603 -13.384 1.878 1.00 32.55 H new ATOM 0 HD3 ARG A 27 28.271 -14.874 1.243 1.00 32.55 H new ATOM 0 HE ARG A 27 29.754 -12.489 2.073 1.00 54.30 H new ATOM 0 HH11 ARG A 27 29.785 -15.428 0.118 1.00 23.55 H new ATOM 0 HH12 ARG A 27 31.548 -15.537 0.102 1.00 23.55 H new ATOM 0 HH21 ARG A 27 32.019 -12.635 2.047 1.00 52.30 H new ATOM 0 HH22 ARG A 27 32.807 -13.963 1.189 1.00 52.30 H new ATOM 409 N LYS A 28 23.889 -16.082 0.366 1.00 33.42 N ATOM 410 CA LYS A 28 22.451 -16.226 0.565 1.00 64.42 C ATOM 411 C LYS A 28 21.879 -15.015 1.293 1.00 13.24 C ATOM 412 O LYS A 28 21.020 -14.308 0.765 1.00 31.32 O ATOM 413 CB LYS A 28 22.150 -17.501 1.357 1.00 4.41 C ATOM 414 CG LYS A 28 22.670 -18.765 0.696 1.00 64.23 C ATOM 415 CD LYS A 28 22.378 -19.996 1.538 1.00 2.40 C ATOM 416 CE LYS A 28 22.110 -21.215 0.669 1.00 23.03 C ATOM 417 NZ LYS A 28 21.886 -22.440 1.486 1.00 12.33 N ATOM 0 H LYS A 28 24.439 -16.884 0.673 1.00 33.42 H new ATOM 0 HA LYS A 28 21.979 -16.295 -0.415 1.00 64.42 H new ATOM 0 HB2 LYS A 28 22.589 -17.414 2.351 1.00 4.41 H new ATOM 0 HB3 LYS A 28 21.072 -17.589 1.492 1.00 4.41 H new ATOM 0 HG2 LYS A 28 22.211 -18.878 -0.286 1.00 64.23 H new ATOM 0 HG3 LYS A 28 23.745 -18.678 0.538 1.00 64.23 H new ATOM 0 HD2 LYS A 28 23.223 -20.196 2.197 1.00 2.40 H new ATOM 0 HD3 LYS A 28 21.515 -19.806 2.176 1.00 2.40 H new ATOM 0 HE2 LYS A 28 21.236 -21.030 0.044 1.00 23.03 H new ATOM 0 HE3 LYS A 28 22.954 -21.375 -0.002 1.00 23.03 H new ATOM 0 HZ1 LYS A 28 21.707 -23.249 0.857 1.00 12.33 H new ATOM 0 HZ2 LYS A 28 22.729 -22.631 2.064 1.00 12.33 H new ATOM 0 HZ3 LYS A 28 21.065 -22.297 2.108 1.00 12.33 H new