USER MOD reduce.3.24.130724 H: found=0, std=0, add=150, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 150 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 9 ASP CG :(NH2R) USER MOD NoAdj-H: A 1 GLY H2 : A 1 GLY N : A 9 ASP CG :(NH2R) USER MOD Set 1.1: A 12 GLN : amide:sc= 1.25 K(o=2.5,f=1.2) USER MOD Set 1.2: A 18 SER OG : rot 2:sc= 1.21 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 SER OG : rot 38:sc= 0.771 USER MOD Single : A 4 GLN : amide:sc= 0.865 K(o=0.87,f=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.002 0.277 0.185 1.00 0.00 N ATOM 2 CA GLY A 1 1.172 0.238 -0.706 1.00 0.00 C ATOM 3 C GLY A 1 2.375 1.025 -0.216 1.00 0.00 C ATOM 4 O GLY A 1 2.460 2.198 -0.547 1.00 0.00 O ATOM 0 H3 GLY A 1 -0.768 -0.286 -0.229 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.469 -0.801 -0.847 1.00 0.00 H new ATOM 0 HA3 GLY A 1 0.879 0.621 -1.684 1.00 0.00 H new ATOM 8 N LEU A 2 3.282 0.412 0.547 1.00 0.00 N ATOM 9 CA LEU A 2 4.527 1.049 1.001 1.00 0.00 C ATOM 10 C LEU A 2 5.423 1.505 -0.172 1.00 0.00 C ATOM 11 O LEU A 2 5.533 2.704 -0.415 1.00 0.00 O ATOM 12 CB LEU A 2 5.249 0.104 1.981 1.00 0.00 C ATOM 13 CG LEU A 2 6.486 0.725 2.658 1.00 0.00 C ATOM 14 CD1 LEU A 2 6.131 1.921 3.545 1.00 0.00 C ATOM 15 CD2 LEU A 2 7.165 -0.326 3.532 1.00 0.00 C ATOM 0 H LEU A 2 3.175 -0.549 0.872 1.00 0.00 H new ATOM 0 HA LEU A 2 4.280 1.969 1.530 1.00 0.00 H new ATOM 0 HB2 LEU A 2 4.545 -0.209 2.752 1.00 0.00 H new ATOM 0 HB3 LEU A 2 5.554 -0.794 1.444 1.00 0.00 H new ATOM 0 HG LEU A 2 7.145 1.072 1.862 1.00 0.00 H new ATOM 0 HD11 LEU A 2 7.039 2.320 3.998 1.00 0.00 H new ATOM 0 HD12 LEU A 2 5.656 2.694 2.941 1.00 0.00 H new ATOM 0 HD13 LEU A 2 5.445 1.601 4.329 1.00 0.00 H new ATOM 0 HD21 LEU A 2 8.041 0.111 4.012 1.00 0.00 H new ATOM 0 HD22 LEU A 2 6.467 -0.671 4.295 1.00 0.00 H new ATOM 0 HD23 LEU A 2 7.473 -1.169 2.914 1.00 0.00 H new ATOM 27 N SER A 3 6.049 0.555 -0.880 1.00 0.00 N ATOM 28 CA SER A 3 6.837 0.749 -2.114 1.00 0.00 C ATOM 29 C SER A 3 7.408 -0.586 -2.628 1.00 0.00 C ATOM 30 O SER A 3 8.357 -1.091 -2.023 1.00 0.00 O ATOM 31 CB SER A 3 7.998 1.744 -1.917 1.00 0.00 C ATOM 32 OG SER A 3 8.883 1.324 -0.893 1.00 0.00 O ATOM 0 H SER A 3 6.020 -0.424 -0.595 1.00 0.00 H new ATOM 0 HA SER A 3 6.147 1.161 -2.850 1.00 0.00 H new ATOM 0 HB2 SER A 3 8.548 1.850 -2.852 1.00 0.00 H new ATOM 0 HB3 SER A 3 7.596 2.727 -1.670 1.00 0.00 H new ATOM 0 HG SER A 3 8.985 0.350 -0.928 1.00 0.00 H new ATOM 38 N GLN A 4 6.864 -1.172 -3.704 1.00 0.00 N ATOM 39 CA GLN A 4 7.448 -2.360 -4.357 1.00 0.00 C ATOM 40 C GLN A 4 6.971 -2.577 -5.804 1.00 0.00 C ATOM 41 O GLN A 4 7.775 -2.438 -6.728 1.00 0.00 O ATOM 42 CB GLN A 4 7.237 -3.639 -3.519 1.00 0.00 C ATOM 43 CG GLN A 4 8.015 -4.830 -4.105 1.00 0.00 C ATOM 44 CD GLN A 4 7.934 -6.061 -3.214 1.00 0.00 C ATOM 45 OE1 GLN A 4 8.856 -6.404 -2.490 1.00 0.00 O ATOM 46 NE2 GLN A 4 6.849 -6.795 -3.256 1.00 0.00 N ATOM 0 H GLN A 4 6.008 -0.839 -4.148 1.00 0.00 H new ATOM 0 HA GLN A 4 8.516 -2.151 -4.414 1.00 0.00 H new ATOM 0 HB2 GLN A 4 7.560 -3.461 -2.493 1.00 0.00 H new ATOM 0 HB3 GLN A 4 6.175 -3.880 -3.481 1.00 0.00 H new ATOM 0 HG2 GLN A 4 7.619 -5.071 -5.092 1.00 0.00 H new ATOM 0 HG3 GLN A 4 9.059 -4.549 -4.240 1.00 0.00 H new ATOM 0 HE21 GLN A 4 6.071 -6.521 -3.856 1.00 0.00 H new ATOM 0 HE22 GLN A 4 6.783 -7.640 -2.689 1.00 0.00 H new ATOM 55 N GLY A 5 5.723 -3.016 -6.011 1.00 0.00 N ATOM 56 CA GLY A 5 5.263 -3.480 -7.323 1.00 0.00 C ATOM 57 C GLY A 5 3.757 -3.716 -7.447 1.00 0.00 C ATOM 58 O GLY A 5 3.066 -2.902 -8.058 1.00 0.00 O ATOM 0 H GLY A 5 5.012 -3.059 -5.281 1.00 0.00 H new ATOM 0 HA2 GLY A 5 5.561 -2.748 -8.073 1.00 0.00 H new ATOM 0 HA3 GLY A 5 5.780 -4.410 -7.562 1.00 0.00 H new ATOM 62 N VAL A 6 3.253 -4.856 -6.960 1.00 0.00 N ATOM 63 CA VAL A 6 1.858 -5.310 -7.201 1.00 0.00 C ATOM 64 C VAL A 6 1.187 -5.952 -5.980 1.00 0.00 C ATOM 65 O VAL A 6 0.056 -6.432 -6.060 1.00 0.00 O ATOM 66 CB VAL A 6 1.778 -6.273 -8.408 1.00 0.00 C ATOM 67 CG1 VAL A 6 2.216 -5.607 -9.719 1.00 0.00 C ATOM 68 CG2 VAL A 6 2.604 -7.552 -8.220 1.00 0.00 C ATOM 0 H VAL A 6 3.795 -5.500 -6.384 1.00 0.00 H new ATOM 0 HA VAL A 6 1.302 -4.399 -7.421 1.00 0.00 H new ATOM 0 HB VAL A 6 0.723 -6.542 -8.467 1.00 0.00 H new ATOM 0 HG11 VAL A 6 2.141 -6.326 -10.535 1.00 0.00 H new ATOM 0 HG12 VAL A 6 1.571 -4.754 -9.927 1.00 0.00 H new ATOM 0 HG13 VAL A 6 3.248 -5.268 -9.628 1.00 0.00 H new ATOM 0 HG21 VAL A 6 2.504 -8.183 -9.103 1.00 0.00 H new ATOM 0 HG22 VAL A 6 3.653 -7.290 -8.078 1.00 0.00 H new ATOM 0 HG23 VAL A 6 2.243 -8.093 -7.345 1.00 0.00 H new ATOM 78 N GLU A 7 1.888 -6.006 -4.853 1.00 0.00 N ATOM 79 CA GLU A 7 1.464 -6.683 -3.632 1.00 0.00 C ATOM 80 C GLU A 7 0.326 -5.905 -2.926 1.00 0.00 C ATOM 81 O GLU A 7 0.202 -4.692 -3.106 1.00 0.00 O ATOM 82 CB GLU A 7 2.717 -6.911 -2.768 1.00 0.00 C ATOM 83 CG GLU A 7 3.593 -8.066 -3.288 1.00 0.00 C ATOM 84 CD GLU A 7 4.178 -7.848 -4.699 1.00 0.00 C ATOM 85 OE1 GLU A 7 4.658 -6.722 -4.990 1.00 0.00 O ATOM 86 OE2 GLU A 7 4.161 -8.819 -5.484 1.00 0.00 O ATOM 0 H GLU A 7 2.802 -5.563 -4.761 1.00 0.00 H new ATOM 0 HA GLU A 7 1.024 -7.657 -3.847 1.00 0.00 H new ATOM 0 HB2 GLU A 7 3.308 -5.995 -2.742 1.00 0.00 H new ATOM 0 HB3 GLU A 7 2.413 -7.123 -1.743 1.00 0.00 H new ATOM 0 HG2 GLU A 7 4.415 -8.223 -2.589 1.00 0.00 H new ATOM 0 HG3 GLU A 7 2.999 -8.980 -3.293 1.00 0.00 H new ATOM 93 N PRO A 8 -0.553 -6.582 -2.155 1.00 0.00 N ATOM 94 CA PRO A 8 -1.993 -6.269 -2.100 1.00 0.00 C ATOM 95 C PRO A 8 -2.392 -5.091 -1.185 1.00 0.00 C ATOM 96 O PRO A 8 -3.233 -5.215 -0.294 1.00 0.00 O ATOM 97 CB PRO A 8 -2.655 -7.600 -1.708 1.00 0.00 C ATOM 98 CG PRO A 8 -1.604 -8.243 -0.811 1.00 0.00 C ATOM 99 CD PRO A 8 -0.313 -7.884 -1.542 1.00 0.00 C ATOM 0 HA PRO A 8 -2.335 -5.894 -3.065 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -3.597 -7.445 -1.182 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -2.875 -8.216 -2.580 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -1.627 -7.839 0.201 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -1.741 -9.321 -0.727 1.00 0.00 H new ATOM 0 HD2 PRO A 8 0.529 -7.842 -0.851 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -0.069 -8.632 -2.296 1.00 0.00 H new ATOM 107 N ASP A 9 -1.821 -3.915 -1.423 1.00 0.00 N ATOM 108 CA ASP A 9 -2.180 -2.662 -0.765 1.00 0.00 C ATOM 109 C ASP A 9 -3.514 -2.111 -1.288 1.00 0.00 C ATOM 110 O ASP A 9 -3.607 -1.593 -2.399 1.00 0.00 O ATOM 111 CB ASP A 9 -1.042 -1.658 -0.950 1.00 0.00 C ATOM 112 CG ASP A 9 -1.090 -0.482 0.037 1.00 0.00 C ATOM 113 OD1 ASP A 9 -2.190 -0.152 0.556 1.00 0.00 O ATOM 0 H ASP A 9 -1.069 -3.803 -2.103 1.00 0.00 H new ATOM 0 HA ASP A 9 -2.322 -2.846 0.300 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -0.090 -2.177 -0.838 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -1.075 -1.269 -1.968 1.00 0.00 H new ATOM 118 N ILE A 10 -4.561 -2.216 -0.469 1.00 0.00 N ATOM 119 CA ILE A 10 -5.917 -1.718 -0.755 1.00 0.00 C ATOM 120 C ILE A 10 -6.007 -0.191 -0.984 1.00 0.00 C ATOM 121 O ILE A 10 -7.049 0.295 -1.423 1.00 0.00 O ATOM 122 CB ILE A 10 -6.870 -2.244 0.350 1.00 0.00 C ATOM 123 CG1 ILE A 10 -8.377 -2.130 0.004 1.00 0.00 C ATOM 124 CG2 ILE A 10 -6.521 -1.696 1.747 1.00 0.00 C ATOM 125 CD1 ILE A 10 -9.166 -0.971 0.638 1.00 0.00 C ATOM 0 H ILE A 10 -4.491 -2.665 0.444 1.00 0.00 H new ATOM 0 HA ILE A 10 -6.233 -2.113 -1.721 1.00 0.00 H new ATOM 0 HB ILE A 10 -6.687 -3.318 0.390 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -8.468 -2.046 -1.079 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -8.860 -3.063 0.293 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -7.220 -2.097 2.480 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -5.507 -1.994 2.012 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -6.589 -0.608 1.738 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -10.204 -1.015 0.309 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -9.126 -1.055 1.724 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -8.728 -0.021 0.331 1.00 0.00 H new ATOM 137 N GLY A 11 -4.936 0.569 -0.723 1.00 0.00 N ATOM 138 CA GLY A 11 -4.887 2.033 -0.844 1.00 0.00 C ATOM 139 C GLY A 11 -4.529 2.746 0.461 1.00 0.00 C ATOM 140 O GLY A 11 -4.960 3.873 0.687 1.00 0.00 O ATOM 0 H GLY A 11 -4.051 0.170 -0.412 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -4.156 2.301 -1.607 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -5.856 2.393 -1.190 1.00 0.00 H new ATOM 144 N GLN A 12 -3.796 2.075 1.354 1.00 0.00 N ATOM 145 CA GLN A 12 -3.408 2.584 2.677 1.00 0.00 C ATOM 146 C GLN A 12 -2.291 3.642 2.592 1.00 0.00 C ATOM 147 O GLN A 12 -2.199 4.518 3.451 1.00 0.00 O ATOM 148 CB GLN A 12 -2.912 1.407 3.527 1.00 0.00 C ATOM 149 CG GLN A 12 -3.933 0.275 3.750 1.00 0.00 C ATOM 150 CD GLN A 12 -3.244 -1.075 3.924 1.00 0.00 C ATOM 151 OE1 GLN A 12 -3.195 -1.659 4.991 1.00 0.00 O ATOM 152 NE2 GLN A 12 -2.677 -1.608 2.868 1.00 0.00 N ATOM 0 H GLN A 12 -3.445 1.135 1.173 1.00 0.00 H new ATOM 0 HA GLN A 12 -4.281 3.059 3.124 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -2.026 0.986 3.052 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -2.601 1.789 4.499 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -4.534 0.494 4.633 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -4.617 0.229 2.903 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -2.714 -1.125 1.971 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -2.199 -2.506 2.944 1.00 0.00 H new ATOM 161 N THR A 13 -1.461 3.550 1.548 1.00 0.00 N ATOM 162 CA THR A 13 -0.375 4.479 1.199 1.00 0.00 C ATOM 163 C THR A 13 -0.415 4.690 -0.323 1.00 0.00 C ATOM 164 O THR A 13 -0.976 5.677 -0.793 1.00 0.00 O ATOM 165 CB THR A 13 0.988 3.949 1.694 1.00 0.00 C ATOM 166 OG1 THR A 13 1.022 3.732 3.087 1.00 0.00 O ATOM 167 CG2 THR A 13 2.149 4.892 1.383 1.00 0.00 C ATOM 0 H THR A 13 -1.531 2.780 0.883 1.00 0.00 H new ATOM 0 HA THR A 13 -0.511 5.440 1.695 1.00 0.00 H new ATOM 0 HB THR A 13 1.103 3.009 1.154 1.00 0.00 H new ATOM 0 HG1 THR A 13 1.906 3.396 3.344 1.00 0.00 H new ATOM 0 HG21 THR A 13 3.078 4.461 1.757 1.00 0.00 H new ATOM 0 HG22 THR A 13 2.223 5.034 0.305 1.00 0.00 H new ATOM 0 HG23 THR A 13 1.975 5.854 1.865 1.00 0.00 H new ATOM 175 N TYR A 14 0.081 3.715 -1.093 1.00 0.00 N ATOM 176 CA TYR A 14 -0.123 3.539 -2.537 1.00 0.00 C ATOM 177 C TYR A 14 -0.852 2.197 -2.792 1.00 0.00 C ATOM 178 O TYR A 14 -1.662 1.788 -1.962 1.00 0.00 O ATOM 179 CB TYR A 14 1.224 3.675 -3.279 1.00 0.00 C ATOM 180 CG TYR A 14 2.144 4.790 -2.803 1.00 0.00 C ATOM 181 CD1 TYR A 14 1.670 6.109 -2.639 1.00 0.00 C ATOM 182 CD2 TYR A 14 3.481 4.488 -2.484 1.00 0.00 C ATOM 183 CE1 TYR A 14 2.525 7.109 -2.132 1.00 0.00 C ATOM 184 CE2 TYR A 14 4.336 5.478 -1.970 1.00 0.00 C ATOM 185 CZ TYR A 14 3.856 6.791 -1.790 1.00 0.00 C ATOM 186 OH TYR A 14 4.677 7.742 -1.272 1.00 0.00 O ATOM 0 H TYR A 14 0.672 2.982 -0.701 1.00 0.00 H new ATOM 0 HA TYR A 14 -0.766 4.322 -2.939 1.00 0.00 H new ATOM 0 HB2 TYR A 14 1.759 2.729 -3.193 1.00 0.00 H new ATOM 0 HB3 TYR A 14 1.018 3.830 -4.338 1.00 0.00 H new ATOM 0 HD1 TYR A 14 0.651 6.353 -2.902 1.00 0.00 H new ATOM 0 HD2 TYR A 14 3.854 3.486 -2.636 1.00 0.00 H new ATOM 0 HE1 TYR A 14 2.161 8.118 -2.006 1.00 0.00 H new ATOM 0 HE2 TYR A 14 5.356 5.234 -1.714 1.00 0.00 H new ATOM 0 HH TYR A 14 5.558 7.351 -1.093 1.00 0.00 H new ATOM 196 N PHE A 15 -0.581 1.492 -3.900 1.00 0.00 N ATOM 197 CA PHE A 15 -1.337 0.302 -4.353 1.00 0.00 C ATOM 198 C PHE A 15 -0.456 -0.924 -4.704 1.00 0.00 C ATOM 199 O PHE A 15 -0.823 -1.737 -5.545 1.00 0.00 O ATOM 200 CB PHE A 15 -2.252 0.722 -5.516 1.00 0.00 C ATOM 201 CG PHE A 15 -3.317 1.730 -5.124 1.00 0.00 C ATOM 202 CD1 PHE A 15 -4.483 1.291 -4.470 1.00 0.00 C ATOM 203 CD2 PHE A 15 -3.136 3.103 -5.383 1.00 0.00 C ATOM 204 CE1 PHE A 15 -5.472 2.216 -4.092 1.00 0.00 C ATOM 205 CE2 PHE A 15 -4.118 4.030 -4.988 1.00 0.00 C ATOM 206 CZ PHE A 15 -5.286 3.586 -4.343 1.00 0.00 C ATOM 0 H PHE A 15 0.188 1.735 -4.525 1.00 0.00 H new ATOM 0 HA PHE A 15 -1.937 -0.052 -3.515 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -1.640 1.145 -6.313 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -2.737 -0.165 -5.923 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -4.619 0.241 -4.258 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -2.243 3.444 -5.885 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -6.375 1.873 -3.609 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -3.975 5.083 -5.180 1.00 0.00 H new ATOM 0 HZ PHE A 15 -6.040 4.298 -4.041 1.00 0.00 H new ATOM 216 N GLU A 16 0.737 -1.026 -4.105 1.00 0.00 N ATOM 217 CA GLU A 16 1.866 -1.813 -4.646 1.00 0.00 C ATOM 218 C GLU A 16 2.654 -2.694 -3.649 1.00 0.00 C ATOM 219 O GLU A 16 3.571 -3.405 -4.057 1.00 0.00 O ATOM 220 CB GLU A 16 2.821 -0.803 -5.303 1.00 0.00 C ATOM 221 CG GLU A 16 3.439 0.160 -4.276 1.00 0.00 C ATOM 222 CD GLU A 16 4.310 1.195 -4.978 1.00 0.00 C ATOM 223 OE1 GLU A 16 5.519 0.903 -5.125 1.00 0.00 O ATOM 224 OE2 GLU A 16 3.760 2.262 -5.327 1.00 0.00 O ATOM 0 H GLU A 16 0.954 -0.562 -3.223 1.00 0.00 H new ATOM 0 HA GLU A 16 1.434 -2.542 -5.332 1.00 0.00 H new ATOM 0 HB2 GLU A 16 3.616 -1.340 -5.820 1.00 0.00 H new ATOM 0 HB3 GLU A 16 2.280 -0.231 -6.057 1.00 0.00 H new ATOM 0 HG2 GLU A 16 2.649 0.660 -3.715 1.00 0.00 H new ATOM 0 HG3 GLU A 16 4.036 -0.400 -3.556 1.00 0.00 H new ATOM 231 N GLU A 17 2.365 -2.611 -2.346 1.00 0.00 N ATOM 232 CA GLU A 17 3.091 -3.308 -1.267 1.00 0.00 C ATOM 233 C GLU A 17 2.267 -3.352 0.033 1.00 0.00 C ATOM 234 O GLU A 17 2.126 -2.340 0.726 1.00 0.00 O ATOM 235 CB GLU A 17 4.475 -2.665 -1.027 1.00 0.00 C ATOM 236 CG GLU A 17 5.522 -3.629 -0.446 1.00 0.00 C ATOM 237 CD GLU A 17 5.203 -4.126 0.968 1.00 0.00 C ATOM 238 OE1 GLU A 17 4.456 -5.124 1.090 1.00 0.00 O ATOM 239 OE2 GLU A 17 5.708 -3.526 1.942 1.00 0.00 O ATOM 0 H GLU A 17 1.595 -2.040 -1.997 1.00 0.00 H new ATOM 0 HA GLU A 17 3.248 -4.338 -1.588 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.847 -2.267 -1.971 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.359 -1.820 -0.348 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.615 -4.489 -1.109 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.491 -3.130 -0.434 1.00 0.00 H new ATOM 246 N SER A 18 1.680 -4.503 0.368 1.00 0.00 N ATOM 247 CA SER A 18 1.200 -4.781 1.732 1.00 0.00 C ATOM 248 C SER A 18 1.332 -6.259 2.099 1.00 0.00 C ATOM 249 O SER A 18 0.352 -7.003 2.140 1.00 0.00 O ATOM 250 CB SER A 18 -0.232 -4.281 1.948 1.00 0.00 C ATOM 251 OG SER A 18 -0.228 -2.868 1.937 1.00 0.00 O ATOM 0 H SER A 18 1.523 -5.266 -0.290 1.00 0.00 H new ATOM 0 HA SER A 18 1.847 -4.221 2.407 1.00 0.00 H new ATOM 0 HB2 SER A 18 -0.887 -4.663 1.165 1.00 0.00 H new ATOM 0 HB3 SER A 18 -0.621 -4.650 2.897 1.00 0.00 H new ATOM 0 HG SER A 18 0.680 -2.545 1.757 1.00 0.00 H new ATOM 257 N ARG A 19 2.564 -6.688 2.384 1.00 0.00 N ATOM 258 CA ARG A 19 2.951 -8.047 2.804 1.00 0.00 C ATOM 259 C ARG A 19 2.157 -8.626 3.985 1.00 0.00 C ATOM 260 O ARG A 19 1.943 -9.835 4.024 1.00 0.00 O ATOM 261 CB ARG A 19 4.477 -8.100 3.041 1.00 0.00 C ATOM 262 CG ARG A 19 5.025 -7.335 4.266 1.00 0.00 C ATOM 263 CD ARG A 19 5.092 -5.809 4.109 1.00 0.00 C ATOM 264 NE ARG A 19 5.587 -5.165 5.335 1.00 0.00 N ATOM 265 CZ ARG A 19 6.417 -4.147 5.440 1.00 0.00 C ATOM 266 NH1 ARG A 19 6.858 -3.456 4.434 1.00 0.00 N ATOM 267 NH2 ARG A 19 6.803 -3.793 6.622 1.00 0.00 N ATOM 0 H ARG A 19 3.369 -6.064 2.326 1.00 0.00 H new ATOM 0 HA ARG A 19 2.682 -8.708 1.980 1.00 0.00 H new ATOM 0 HB2 ARG A 19 4.768 -9.146 3.137 1.00 0.00 H new ATOM 0 HB3 ARG A 19 4.971 -7.712 2.151 1.00 0.00 H new ATOM 0 HG2 ARG A 19 4.401 -7.568 5.129 1.00 0.00 H new ATOM 0 HG3 ARG A 19 6.026 -7.705 4.487 1.00 0.00 H new ATOM 0 HD2 ARG A 19 5.745 -5.556 3.274 1.00 0.00 H new ATOM 0 HD3 ARG A 19 4.102 -5.423 3.868 1.00 0.00 H new ATOM 0 HE ARG A 19 5.245 -5.555 6.213 1.00 0.00 H new ATOM 0 HH11 ARG A 19 6.563 -3.690 3.486 1.00 0.00 H new ATOM 0 HH12 ARG A 19 7.500 -2.679 4.591 1.00 0.00 H new ATOM 0 HH21 ARG A 19 6.465 -4.298 7.441 1.00 0.00 H new ATOM 0 HH22 ARG A 19 7.445 -3.009 6.735 1.00 0.00 H new ATOM 281 N ILE A 20 1.732 -7.780 4.929 1.00 0.00 N ATOM 282 CA ILE A 20 0.857 -8.117 6.080 1.00 0.00 C ATOM 283 C ILE A 20 -0.126 -6.991 6.454 1.00 0.00 C ATOM 284 O ILE A 20 -1.175 -7.248 7.039 1.00 0.00 O ATOM 285 CB ILE A 20 1.680 -8.509 7.338 1.00 0.00 C ATOM 286 CG1 ILE A 20 2.618 -7.379 7.834 1.00 0.00 C ATOM 287 CG2 ILE A 20 2.455 -9.819 7.107 1.00 0.00 C ATOM 288 CD1 ILE A 20 3.345 -7.690 9.148 1.00 0.00 C ATOM 0 H ILE A 20 1.995 -6.795 4.920 1.00 0.00 H new ATOM 0 HA ILE A 20 0.273 -8.974 5.743 1.00 0.00 H new ATOM 0 HB ILE A 20 0.957 -8.672 8.137 1.00 0.00 H new ATOM 0 HG12 ILE A 20 3.360 -7.174 7.062 1.00 0.00 H new ATOM 0 HG13 ILE A 20 2.033 -6.468 7.963 1.00 0.00 H new ATOM 0 HG21 ILE A 20 3.022 -10.069 8.004 1.00 0.00 H new ATOM 0 HG22 ILE A 20 1.753 -10.623 6.886 1.00 0.00 H new ATOM 0 HG23 ILE A 20 3.139 -9.694 6.268 1.00 0.00 H new ATOM 0 HD11 ILE A 20 3.979 -6.847 9.421 1.00 0.00 H new ATOM 0 HD12 ILE A 20 2.613 -7.864 9.937 1.00 0.00 H new ATOM 0 HD13 ILE A 20 3.960 -8.581 9.021 1.00 0.00 H new ATOM 300 N ASN A 21 0.245 -5.752 6.137 1.00 0.00 N ATOM 301 CA ASN A 21 -0.341 -4.454 6.470 1.00 0.00 C ATOM 302 C ASN A 21 0.379 -3.414 5.575 1.00 0.00 C ATOM 303 O ASN A 21 1.265 -3.804 4.807 1.00 0.00 O ATOM 304 CB ASN A 21 -0.102 -4.230 7.981 1.00 0.00 C ATOM 305 CG ASN A 21 -0.460 -2.842 8.472 1.00 0.00 C ATOM 306 OD1 ASN A 21 -1.561 -2.360 8.283 1.00 0.00 O ATOM 307 ND2 ASN A 21 0.466 -2.130 9.062 1.00 0.00 N ATOM 0 H ASN A 21 1.077 -5.618 5.562 1.00 0.00 H new ATOM 0 HA ASN A 21 -1.413 -4.379 6.289 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -0.684 -4.962 8.541 1.00 0.00 H new ATOM 0 HB3 ASN A 21 0.948 -4.421 8.203 1.00 0.00 H new ATOM 0 HD21 ASN A 21 0.263 -1.176 9.361 1.00 0.00 H new ATOM 0 HD22 ASN A 21 1.391 -2.529 9.223 1.00 0.00 H new