USER MOD reduce.3.24.130724 H: found=0, std=0, add=144, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 144 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 17 TYR OH : rot 165:sc= -2.34! USER MOD Set 1.2: A 18 HIS : no HE2:sc= -16! C(o=-18!,f=-14!) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 ASN : amide:sc= 0 K(o=0,f=-0.69) USER MOD Single : A 27 LYS NZ :NH3+ -108:sc= 0 (180deg=-0.0817) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 16 -10.062 -1.511 5.060 1.00 0.00 N ATOM 2 CA ASN A 16 -9.879 -0.101 4.608 1.00 0.00 C ATOM 3 C ASN A 16 -9.824 -0.016 3.083 1.00 0.00 C ATOM 4 O ASN A 16 -9.056 0.751 2.542 1.00 0.00 O ATOM 5 CB ASN A 16 -8.560 0.364 5.232 1.00 0.00 C ATOM 6 CG ASN A 16 -8.721 1.790 5.764 1.00 0.00 C ATOM 7 OD1 ASN A 16 -8.977 1.987 6.936 1.00 0.00 O ATOM 8 ND2 ASN A 16 -8.581 2.801 4.948 1.00 0.00 N ATOM 0 HA ASN A 16 -10.713 0.529 4.917 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -8.272 -0.307 6.041 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -7.762 0.329 4.490 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -8.686 3.755 5.295 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -8.366 2.637 3.965 1.00 0.00 H new ATOM 15 N TYR A 17 -10.671 -0.756 2.384 1.00 0.00 N ATOM 16 CA TYR A 17 -10.706 -0.654 0.885 1.00 0.00 C ATOM 17 C TYR A 17 -9.336 -1.028 0.266 1.00 0.00 C ATOM 18 O TYR A 17 -8.355 -1.289 0.972 1.00 0.00 O ATOM 19 CB TYR A 17 -11.100 0.846 0.717 1.00 0.00 C ATOM 20 CG TYR A 17 -10.744 1.479 -0.615 1.00 0.00 C ATOM 21 CD1 TYR A 17 -11.240 0.976 -1.819 1.00 0.00 C ATOM 22 CD2 TYR A 17 -9.952 2.634 -0.616 1.00 0.00 C ATOM 23 CE1 TYR A 17 -10.932 1.624 -3.017 1.00 0.00 C ATOM 24 CE2 TYR A 17 -9.662 3.291 -1.807 1.00 0.00 C ATOM 25 CZ TYR A 17 -10.150 2.785 -3.012 1.00 0.00 C ATOM 26 OH TYR A 17 -9.899 3.450 -4.195 1.00 0.00 O ATOM 0 H TYR A 17 -11.332 -1.419 2.788 1.00 0.00 H new ATOM 0 HA TYR A 17 -11.388 -1.333 0.374 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -12.176 0.938 0.865 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -10.619 1.419 1.510 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -11.858 0.091 -1.824 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -9.563 3.018 0.316 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -11.299 1.227 -3.952 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -9.062 4.189 -1.799 1.00 0.00 H new ATOM 0 HH TYR A 17 -9.555 4.346 -4.000 1.00 0.00 H new ATOM 36 N HIS A 18 -9.241 -1.060 -1.051 1.00 0.00 N ATOM 37 CA HIS A 18 -7.925 -1.377 -1.673 1.00 0.00 C ATOM 38 C HIS A 18 -6.880 -0.504 -0.996 1.00 0.00 C ATOM 39 O HIS A 18 -5.743 -0.863 -0.916 1.00 0.00 O ATOM 40 CB HIS A 18 -8.068 -1.086 -3.185 1.00 0.00 C ATOM 41 CG HIS A 18 -7.551 0.289 -3.516 1.00 0.00 C ATOM 42 ND1 HIS A 18 -8.282 1.195 -4.278 1.00 0.00 N ATOM 43 CD2 HIS A 18 -6.399 0.943 -3.161 1.00 0.00 C ATOM 44 CE1 HIS A 18 -7.569 2.338 -4.343 1.00 0.00 C ATOM 45 NE2 HIS A 18 -6.436 2.212 -3.689 1.00 0.00 N ATOM 0 H HIS A 18 -10.006 -0.883 -1.702 1.00 0.00 H new ATOM 0 HA HIS A 18 -7.618 -2.416 -1.550 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -7.519 -1.834 -3.757 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -9.115 -1.166 -3.478 1.00 0.00 H new ATOM 0 HD1 HIS A 18 -9.191 1.026 -4.709 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -5.597 0.530 -2.566 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -7.885 3.232 -4.860 1.00 0.00 H new ATOM 53 N LEU A 19 -7.305 0.617 -0.456 1.00 0.00 N ATOM 54 CA LEU A 19 -6.400 1.518 0.300 1.00 0.00 C ATOM 55 C LEU A 19 -5.521 0.674 1.209 1.00 0.00 C ATOM 56 O LEU A 19 -4.320 0.832 1.261 1.00 0.00 O ATOM 57 CB LEU A 19 -7.371 2.325 1.145 1.00 0.00 C ATOM 58 CG LEU A 19 -7.096 3.821 1.037 1.00 0.00 C ATOM 59 CD1 LEU A 19 -6.799 4.193 -0.416 1.00 0.00 C ATOM 60 CD2 LEU A 19 -8.342 4.571 1.501 1.00 0.00 C ATOM 0 H LEU A 19 -8.269 0.945 -0.515 1.00 0.00 H new ATOM 0 HA LEU A 19 -5.750 2.130 -0.325 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -8.392 2.118 0.825 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -7.294 2.014 2.187 1.00 0.00 H new ATOM 0 HG LEU A 19 -6.237 4.085 1.653 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -6.604 5.263 -0.485 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -5.925 3.641 -0.761 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -7.657 3.940 -1.039 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -8.167 5.645 1.432 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -9.187 4.299 0.868 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -8.563 4.305 2.535 1.00 0.00 H new ATOM 72 N GLU A 20 -6.137 -0.257 1.895 1.00 0.00 N ATOM 73 CA GLU A 20 -5.375 -1.182 2.780 1.00 0.00 C ATOM 74 C GLU A 20 -4.346 -1.883 1.941 1.00 0.00 C ATOM 75 O GLU A 20 -3.173 -1.923 2.263 1.00 0.00 O ATOM 76 CB GLU A 20 -6.382 -2.218 3.274 1.00 0.00 C ATOM 77 CG GLU A 20 -6.854 -1.845 4.660 1.00 0.00 C ATOM 78 CD GLU A 20 -6.227 -2.782 5.696 1.00 0.00 C ATOM 79 OE1 GLU A 20 -5.095 -2.538 6.079 1.00 0.00 O ATOM 80 OE2 GLU A 20 -6.891 -3.728 6.088 1.00 0.00 O ATOM 0 H GLU A 20 -7.145 -0.414 1.877 1.00 0.00 H new ATOM 0 HA GLU A 20 -4.892 -0.660 3.606 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -7.230 -2.270 2.592 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -5.924 -3.207 3.289 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -6.583 -0.812 4.880 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -7.941 -1.907 4.712 1.00 0.00 H new ATOM 87 N ASN A 21 -4.789 -2.428 0.844 1.00 0.00 N ATOM 88 CA ASN A 21 -3.828 -3.125 -0.050 1.00 0.00 C ATOM 89 C ASN A 21 -2.837 -2.096 -0.626 1.00 0.00 C ATOM 90 O ASN A 21 -1.667 -2.372 -0.799 1.00 0.00 O ATOM 91 CB ASN A 21 -4.673 -3.760 -1.159 1.00 0.00 C ATOM 92 CG ASN A 21 -3.830 -4.788 -1.920 1.00 0.00 C ATOM 93 OD1 ASN A 21 -3.062 -4.434 -2.791 1.00 0.00 O ATOM 94 ND2 ASN A 21 -3.945 -6.055 -1.626 1.00 0.00 N ATOM 0 H ASN A 21 -5.760 -2.422 0.532 1.00 0.00 H new ATOM 0 HA ASN A 21 -3.245 -3.884 0.471 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -5.552 -4.241 -0.730 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -5.032 -2.991 -1.843 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -3.389 -6.748 -2.128 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -4.590 -6.352 -0.894 1.00 0.00 H new ATOM 101 N GLU A 22 -3.320 -0.907 -0.897 1.00 0.00 N ATOM 102 CA GLU A 22 -2.470 0.197 -1.440 1.00 0.00 C ATOM 103 C GLU A 22 -1.361 0.517 -0.459 1.00 0.00 C ATOM 104 O GLU A 22 -0.213 0.645 -0.821 1.00 0.00 O ATOM 105 CB GLU A 22 -3.409 1.407 -1.523 1.00 0.00 C ATOM 106 CG GLU A 22 -3.481 1.948 -2.939 1.00 0.00 C ATOM 107 CD GLU A 22 -2.092 2.342 -3.458 1.00 0.00 C ATOM 108 OE1 GLU A 22 -1.337 1.457 -3.826 1.00 0.00 O ATOM 109 OE2 GLU A 22 -1.817 3.530 -3.497 1.00 0.00 O ATOM 0 H GLU A 22 -4.298 -0.650 -0.760 1.00 0.00 H new ATOM 0 HA GLU A 22 -2.021 -0.065 -2.398 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -4.406 1.121 -1.189 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -3.059 2.189 -0.849 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -3.917 1.195 -3.596 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -4.141 2.815 -2.966 1.00 0.00 H new ATOM 116 N VAL A 23 -1.718 0.659 0.785 1.00 0.00 N ATOM 117 CA VAL A 23 -0.700 0.982 1.824 1.00 0.00 C ATOM 118 C VAL A 23 0.437 -0.046 1.756 1.00 0.00 C ATOM 119 O VAL A 23 1.598 0.296 1.858 1.00 0.00 O ATOM 120 CB VAL A 23 -1.441 0.916 3.162 1.00 0.00 C ATOM 121 CG1 VAL A 23 -0.457 1.180 4.303 1.00 0.00 C ATOM 122 CG2 VAL A 23 -2.544 1.982 3.190 1.00 0.00 C ATOM 0 H VAL A 23 -2.674 0.565 1.129 1.00 0.00 H new ATOM 0 HA VAL A 23 -0.250 1.965 1.684 1.00 0.00 H new ATOM 0 HB VAL A 23 -1.884 -0.073 3.281 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -0.984 1.133 5.256 1.00 0.00 H new ATOM 0 HG12 VAL A 23 0.330 0.426 4.286 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -0.015 2.169 4.181 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -3.071 1.935 4.143 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -2.099 2.970 3.070 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -3.247 1.800 2.377 1.00 0.00 H new ATOM 132 N ALA A 24 0.104 -1.298 1.540 1.00 0.00 N ATOM 133 CA ALA A 24 1.161 -2.347 1.412 1.00 0.00 C ATOM 134 C ALA A 24 1.894 -2.149 0.079 1.00 0.00 C ATOM 135 O ALA A 24 3.090 -2.337 -0.021 1.00 0.00 O ATOM 136 CB ALA A 24 0.415 -3.684 1.430 1.00 0.00 C ATOM 0 H ALA A 24 -0.854 -1.636 1.447 1.00 0.00 H new ATOM 0 HA ALA A 24 1.902 -2.303 2.210 1.00 0.00 H new ATOM 0 HB1 ALA A 24 1.131 -4.501 1.340 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -0.132 -3.783 2.368 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.285 -3.721 0.596 1.00 0.00 H new ATOM 142 N ARG A 25 1.171 -1.741 -0.938 1.00 0.00 N ATOM 143 CA ARG A 25 1.789 -1.484 -2.277 1.00 0.00 C ATOM 144 C ARG A 25 2.751 -0.295 -2.183 1.00 0.00 C ATOM 145 O ARG A 25 3.829 -0.300 -2.747 1.00 0.00 O ATOM 146 CB ARG A 25 0.610 -1.115 -3.190 1.00 0.00 C ATOM 147 CG ARG A 25 -0.208 -2.362 -3.527 1.00 0.00 C ATOM 148 CD ARG A 25 -1.312 -1.996 -4.524 1.00 0.00 C ATOM 149 NE ARG A 25 -1.190 -2.996 -5.622 1.00 0.00 N ATOM 150 CZ ARG A 25 -0.589 -2.674 -6.738 1.00 0.00 C ATOM 151 NH1 ARG A 25 0.706 -2.826 -6.849 1.00 0.00 N ATOM 152 NH2 ARG A 25 -1.283 -2.201 -7.741 1.00 0.00 N ATOM 0 H ARG A 25 0.166 -1.573 -0.895 1.00 0.00 H new ATOM 0 HA ARG A 25 2.351 -2.343 -2.645 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -0.024 -0.378 -2.697 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.980 -0.656 -4.106 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.439 -3.130 -3.950 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -0.646 -2.778 -2.620 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -2.296 -2.041 -4.057 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -1.184 -0.981 -4.899 1.00 0.00 H new ATOM 0 HE ARG A 25 -1.576 -3.933 -5.503 1.00 0.00 H new ATOM 0 HH11 ARG A 25 1.245 -3.195 -6.066 1.00 0.00 H new ATOM 0 HH12 ARG A 25 1.176 -2.575 -7.719 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -2.292 -2.083 -7.652 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -0.815 -1.950 -8.612 1.00 0.00 H new ATOM 166 N LEU A 26 2.339 0.726 -1.477 1.00 0.00 N ATOM 167 CA LEU A 26 3.171 1.957 -1.320 1.00 0.00 C ATOM 168 C LEU A 26 4.388 1.686 -0.427 1.00 0.00 C ATOM 169 O LEU A 26 5.500 2.036 -0.769 1.00 0.00 O ATOM 170 CB LEU A 26 2.222 2.966 -0.655 1.00 0.00 C ATOM 171 CG LEU A 26 1.433 3.772 -1.706 1.00 0.00 C ATOM 172 CD1 LEU A 26 1.451 3.076 -3.075 1.00 0.00 C ATOM 173 CD2 LEU A 26 -0.015 3.903 -1.236 1.00 0.00 C ATOM 0 H LEU A 26 1.442 0.759 -0.993 1.00 0.00 H new ATOM 0 HA LEU A 26 3.568 2.316 -2.269 1.00 0.00 H new ATOM 0 HB2 LEU A 26 1.527 2.438 -0.002 1.00 0.00 H new ATOM 0 HB3 LEU A 26 2.795 3.648 -0.027 1.00 0.00 H new ATOM 0 HG LEU A 26 1.900 4.751 -1.814 1.00 0.00 H new ATOM 0 HD11 LEU A 26 0.886 3.670 -3.793 1.00 0.00 H new ATOM 0 HD12 LEU A 26 2.481 2.975 -3.418 1.00 0.00 H new ATOM 0 HD13 LEU A 26 0.999 2.088 -2.987 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -0.586 4.471 -1.970 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -0.453 2.911 -1.125 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -0.041 4.420 -0.277 1.00 0.00 H new ATOM 185 N LYS A 27 4.189 1.068 0.713 1.00 0.00 N ATOM 186 CA LYS A 27 5.343 0.780 1.625 1.00 0.00 C ATOM 187 C LYS A 27 6.290 -0.268 1.008 1.00 0.00 C ATOM 188 O LYS A 27 7.412 -0.428 1.447 1.00 0.00 O ATOM 189 CB LYS A 27 4.715 0.261 2.928 1.00 0.00 C ATOM 190 CG LYS A 27 4.293 -1.204 2.770 1.00 0.00 C ATOM 191 CD LYS A 27 3.499 -1.647 4.002 1.00 0.00 C ATOM 192 CE LYS A 27 4.456 -1.907 5.172 1.00 0.00 C ATOM 193 NZ LYS A 27 4.981 -3.286 4.953 1.00 0.00 N ATOM 0 H LYS A 27 3.280 0.751 1.051 1.00 0.00 H new ATOM 0 HA LYS A 27 5.950 1.668 1.798 1.00 0.00 H new ATOM 0 HB2 LYS A 27 5.429 0.354 3.746 1.00 0.00 H new ATOM 0 HB3 LYS A 27 3.849 0.869 3.190 1.00 0.00 H new ATOM 0 HG2 LYS A 27 3.687 -1.323 1.872 1.00 0.00 H new ATOM 0 HG3 LYS A 27 5.173 -1.835 2.646 1.00 0.00 H new ATOM 0 HD2 LYS A 27 2.776 -0.878 4.276 1.00 0.00 H new ATOM 0 HD3 LYS A 27 2.933 -2.551 3.776 1.00 0.00 H new ATOM 0 HE2 LYS A 27 5.265 -1.176 5.188 1.00 0.00 H new ATOM 0 HE3 LYS A 27 3.938 -1.831 6.128 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 4.564 -3.932 5.654 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 4.730 -3.605 3.996 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 6.016 -3.284 5.057 1.00 0.00 H new ATOM 207 N LYS A 28 5.852 -0.972 -0.011 1.00 0.00 N ATOM 208 CA LYS A 28 6.729 -1.996 -0.656 1.00 0.00 C ATOM 209 C LYS A 28 7.533 -1.354 -1.791 1.00 0.00 C ATOM 210 O LYS A 28 8.716 -1.597 -1.937 1.00 0.00 O ATOM 211 CB LYS A 28 5.772 -3.059 -1.203 1.00 0.00 C ATOM 212 CG LYS A 28 6.571 -4.274 -1.685 1.00 0.00 C ATOM 213 CD LYS A 28 5.663 -5.187 -2.514 1.00 0.00 C ATOM 214 CE LYS A 28 6.413 -5.663 -3.762 1.00 0.00 C ATOM 215 NZ LYS A 28 6.156 -4.619 -4.796 1.00 0.00 N ATOM 0 H LYS A 28 4.923 -0.879 -0.422 1.00 0.00 H new ATOM 0 HA LYS A 28 7.448 -2.425 0.042 1.00 0.00 H new ATOM 0 HB2 LYS A 28 5.066 -3.360 -0.429 1.00 0.00 H new ATOM 0 HB3 LYS A 28 5.187 -2.647 -2.025 1.00 0.00 H new ATOM 0 HG2 LYS A 28 7.422 -3.949 -2.284 1.00 0.00 H new ATOM 0 HG3 LYS A 28 6.972 -4.820 -0.832 1.00 0.00 H new ATOM 0 HD2 LYS A 28 5.349 -6.044 -1.917 1.00 0.00 H new ATOM 0 HD3 LYS A 28 4.759 -4.652 -2.803 1.00 0.00 H new ATOM 0 HE2 LYS A 28 7.480 -5.767 -3.564 1.00 0.00 H new ATOM 0 HE3 LYS A 28 6.053 -6.638 -4.089 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 6.640 -4.879 -5.679 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 5.133 -4.547 -4.970 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 6.516 -3.703 -4.461 1.00 0.00 H new ATOM 229 N LEU A 29 6.898 -0.532 -2.589 1.00 0.00 N ATOM 230 CA LEU A 29 7.621 0.137 -3.715 1.00 0.00 C ATOM 231 C LEU A 29 8.477 1.303 -3.190 1.00 0.00 C ATOM 232 O LEU A 29 9.441 1.699 -3.818 1.00 0.00 O ATOM 233 CB LEU A 29 6.521 0.624 -4.678 1.00 0.00 C ATOM 234 CG LEU A 29 5.995 2.005 -4.258 1.00 0.00 C ATOM 235 CD1 LEU A 29 6.825 3.101 -4.934 1.00 0.00 C ATOM 236 CD2 LEU A 29 4.532 2.144 -4.691 1.00 0.00 C ATOM 0 H LEU A 29 5.909 -0.295 -2.509 1.00 0.00 H new ATOM 0 HA LEU A 29 8.312 -0.538 -4.220 1.00 0.00 H new ATOM 0 HB2 LEU A 29 6.917 0.674 -5.692 1.00 0.00 H new ATOM 0 HB3 LEU A 29 5.700 -0.093 -4.691 1.00 0.00 H new ATOM 0 HG LEU A 29 6.072 2.106 -3.175 1.00 0.00 H new ATOM 0 HD11 LEU A 29 6.449 4.079 -4.634 1.00 0.00 H new ATOM 0 HD12 LEU A 29 7.868 3.005 -4.633 1.00 0.00 H new ATOM 0 HD13 LEU A 29 6.749 3.000 -6.017 1.00 0.00 H new ATOM 0 HD21 LEU A 29 4.156 3.123 -4.394 1.00 0.00 H new ATOM 0 HD22 LEU A 29 4.462 2.041 -5.774 1.00 0.00 H new ATOM 0 HD23 LEU A 29 3.936 1.366 -4.213 1.00 0.00 H new ATOM 248 N VAL A 30 8.137 1.850 -2.044 1.00 0.00 N ATOM 249 CA VAL A 30 8.937 2.985 -1.484 1.00 0.00 C ATOM 250 C VAL A 30 9.963 2.456 -0.474 1.00 0.00 C ATOM 251 O VAL A 30 11.135 2.772 -0.546 1.00 0.00 O ATOM 252 CB VAL A 30 7.917 3.906 -0.798 1.00 0.00 C ATOM 253 CG1 VAL A 30 8.650 5.013 -0.035 1.00 0.00 C ATOM 254 CG2 VAL A 30 7.007 4.540 -1.855 1.00 0.00 C ATOM 0 H VAL A 30 7.342 1.559 -1.475 1.00 0.00 H new ATOM 0 HA VAL A 30 9.495 3.516 -2.255 1.00 0.00 H new ATOM 0 HB VAL A 30 7.318 3.320 -0.101 1.00 0.00 H new ATOM 0 HG11 VAL A 30 7.922 5.664 0.450 1.00 0.00 H new ATOM 0 HG12 VAL A 30 9.298 4.567 0.720 1.00 0.00 H new ATOM 0 HG13 VAL A 30 9.252 5.597 -0.731 1.00 0.00 H new ATOM 0 HG21 VAL A 30 6.283 5.193 -1.368 1.00 0.00 H new ATOM 0 HG22 VAL A 30 7.610 5.122 -2.552 1.00 0.00 H new ATOM 0 HG23 VAL A 30 6.480 3.756 -2.398 1.00 0.00 H new ATOM 264 N GLY A 31 9.525 1.656 0.464 1.00 0.00 N ATOM 265 CA GLY A 31 10.464 1.100 1.485 1.00 0.00 C ATOM 266 C GLY A 31 9.749 0.984 2.835 1.00 0.00 C ATOM 267 O GLY A 31 8.860 1.757 3.142 1.00 0.00 O ATOM 0 H GLY A 31 8.554 1.363 0.567 1.00 0.00 H new ATOM 0 HA2 GLY A 31 10.824 0.121 1.168 1.00 0.00 H new ATOM 0 HA3 GLY A 31 11.337 1.745 1.579 1.00 0.00 H new ATOM 271 N GLU A 32 10.138 0.021 3.642 1.00 0.00 N ATOM 272 CA GLU A 32 9.496 -0.168 4.984 1.00 0.00 C ATOM 273 C GLU A 32 7.972 -0.347 4.832 1.00 0.00 C ATOM 274 O GLU A 32 7.231 0.518 5.275 1.00 0.00 O ATOM 275 CB GLU A 32 9.846 1.099 5.781 1.00 0.00 C ATOM 276 CG GLU A 32 9.856 0.780 7.279 1.00 0.00 C ATOM 277 CD GLU A 32 8.721 1.534 7.976 1.00 0.00 C ATOM 278 OE1 GLU A 32 8.889 2.716 8.230 1.00 0.00 O ATOM 279 OE2 GLU A 32 7.704 0.916 8.244 1.00 0.00 O ATOM 280 OXT GLU A 32 7.574 -1.354 4.270 1.00 0.00 O ATOM 0 H GLU A 32 10.878 -0.646 3.425 1.00 0.00 H new ATOM 0 HA GLU A 32 9.853 -1.063 5.494 1.00 0.00 H new ATOM 0 HB2 GLU A 32 10.821 1.476 5.473 1.00 0.00 H new ATOM 0 HB3 GLU A 32 9.120 1.884 5.571 1.00 0.00 H new ATOM 0 HG2 GLU A 32 9.741 -0.293 7.433 1.00 0.00 H new ATOM 0 HG3 GLU A 32 10.814 1.063 7.714 1.00 0.00 H new TER 287 GLU A 32