USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 206 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 ASN :FLIP amide:sc= 0.795 F(o=-0.091,f=1.8) USER MOD Set 1.2: A 21 ASN :FLIP amide:sc= 0.99 F(o=-1.6,f=1.8) USER MOD Single : A 1 GLY N :NH3+ 171:sc=-0.000691 (180deg=-0.0705) USER MOD Single : A 3 ASN : amide:sc= -0.84 X(o=-0.84,f=-0.74) USER MOD Single : A 6 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0125) USER MOD Single : A 7 LYS NZ :NH3+ -164:sc= -0.0119 (180deg=-0.434) USER MOD Single : A 10 GLN : amide:sc=-0.00517 X(o=-0.0052,f=0) USER MOD Single : A 13 HIS : no HE2:sc= -0.417 K(o=-0.42,f=-2.8!) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 24 GLN :FLIP amide:sc= -0.0371 F(o=-0.72,f=-0.037) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.382 0.013 0.441 1.00 10.21 N ATOM 2 CA GLY A 1 1.257 0.078 -0.715 1.00 55.12 C ATOM 3 C GLY A 1 1.060 -1.093 -1.657 1.00 24.41 C ATOM 4 O GLY A 1 2.024 -1.617 -2.218 1.00 1.04 O ATOM 0 H1 GLY A 1 0.657 0.745 1.126 1.00 10.21 H new ATOM 0 H2 GLY A 1 -0.601 0.171 0.141 1.00 10.21 H new ATOM 0 H3 GLY A 1 0.462 -0.924 0.885 1.00 10.21 H new ATOM 0 HA2 GLY A 1 1.075 1.008 -1.253 1.00 55.12 H new ATOM 0 HA3 GLY A 1 2.294 0.101 -0.381 1.00 55.12 H new ATOM 8 N LEU A 2 -0.190 -1.508 -1.831 1.00 3.33 N ATOM 9 CA LEU A 2 -0.510 -2.627 -2.710 1.00 45.33 C ATOM 10 C LEU A 2 -0.327 -2.238 -4.174 1.00 20.30 C ATOM 11 O LEU A 2 -1.046 -1.386 -4.694 1.00 64.24 O ATOM 12 CB LEU A 2 -1.946 -3.095 -2.470 1.00 62.24 C ATOM 13 CG LEU A 2 -2.362 -4.379 -3.189 1.00 40.02 C ATOM 14 CD1 LEU A 2 -1.363 -5.492 -2.914 1.00 74.51 C ATOM 15 CD2 LEU A 2 -3.762 -4.798 -2.764 1.00 63.43 C ATOM 0 H LEU A 2 -0.999 -1.086 -1.375 1.00 3.33 H new ATOM 0 HA LEU A 2 0.174 -3.444 -2.482 1.00 45.33 H new ATOM 0 HB2 LEU A 2 -2.085 -3.241 -1.399 1.00 62.24 H new ATOM 0 HB3 LEU A 2 -2.623 -2.296 -2.774 1.00 62.24 H new ATOM 0 HG LEU A 2 -2.372 -4.186 -4.262 1.00 40.02 H new ATOM 0 HD11 LEU A 2 -1.675 -6.398 -3.434 1.00 74.51 H new ATOM 0 HD12 LEU A 2 -0.377 -5.192 -3.269 1.00 74.51 H new ATOM 0 HD13 LEU A 2 -1.320 -5.685 -1.842 1.00 74.51 H new ATOM 0 HD21 LEU A 2 -4.042 -5.713 -3.285 1.00 63.43 H new ATOM 0 HD22 LEU A 2 -3.778 -4.974 -1.688 1.00 63.43 H new ATOM 0 HD23 LEU A 2 -4.470 -4.008 -3.013 1.00 63.43 H new ATOM 27 N ASN A 3 0.638 -2.871 -4.833 1.00 23.21 N ATOM 28 CA ASN A 3 0.914 -2.593 -6.238 1.00 2.03 C ATOM 29 C ASN A 3 -0.359 -2.691 -7.072 1.00 14.00 C ATOM 30 O ASN A 3 -0.650 -1.814 -7.885 1.00 64.34 O ATOM 31 CB ASN A 3 1.965 -3.566 -6.775 1.00 24.20 C ATOM 32 CG ASN A 3 1.708 -4.995 -6.337 1.00 31.11 C ATOM 33 OD1 ASN A 3 0.989 -5.740 -7.003 1.00 34.15 O ATOM 34 ND2 ASN A 3 2.296 -5.384 -5.211 1.00 40.35 N ATOM 0 H ASN A 3 1.242 -3.580 -4.417 1.00 23.21 H new ATOM 0 HA ASN A 3 1.299 -1.576 -6.313 1.00 2.03 H new ATOM 0 HB2 ASN A 3 1.977 -3.519 -7.864 1.00 24.20 H new ATOM 0 HB3 ASN A 3 2.952 -3.256 -6.432 1.00 24.20 H new ATOM 0 HD21 ASN A 3 2.160 -6.334 -4.866 1.00 40.35 H new ATOM 0 HD22 ASN A 3 2.884 -4.732 -4.691 1.00 40.35 H new ATOM 41 N ALA A 4 -1.116 -3.764 -6.863 1.00 42.44 N ATOM 42 CA ALA A 4 -2.359 -3.975 -7.594 1.00 33.23 C ATOM 43 C ALA A 4 -3.283 -2.769 -7.466 1.00 13.14 C ATOM 44 O ALA A 4 -3.794 -2.256 -8.462 1.00 71.45 O ATOM 45 CB ALA A 4 -3.057 -5.232 -7.095 1.00 61.11 C ATOM 0 H ALA A 4 -0.890 -4.500 -6.194 1.00 42.44 H new ATOM 0 HA ALA A 4 -2.115 -4.102 -8.649 1.00 33.23 H new ATOM 0 HB1 ALA A 4 -3.984 -5.378 -7.649 1.00 61.11 H new ATOM 0 HB2 ALA A 4 -2.406 -6.093 -7.244 1.00 61.11 H new ATOM 0 HB3 ALA A 4 -3.282 -5.126 -6.034 1.00 61.11 H new ATOM 51 N LEU A 5 -3.495 -2.320 -6.233 1.00 42.14 N ATOM 52 CA LEU A 5 -4.359 -1.173 -5.975 1.00 24.24 C ATOM 53 C LEU A 5 -3.815 0.081 -6.651 1.00 12.51 C ATOM 54 O LEU A 5 -4.576 0.907 -7.157 1.00 32.42 O ATOM 55 CB LEU A 5 -4.490 -0.938 -4.469 1.00 33.42 C ATOM 56 CG LEU A 5 -5.414 -1.898 -3.718 1.00 55.22 C ATOM 57 CD1 LEU A 5 -5.299 -1.685 -2.217 1.00 31.12 C ATOM 58 CD2 LEU A 5 -6.855 -1.718 -4.175 1.00 42.31 C ATOM 0 H LEU A 5 -3.081 -2.733 -5.397 1.00 42.14 H new ATOM 0 HA LEU A 5 -5.343 -1.389 -6.390 1.00 24.24 H new ATOM 0 HB2 LEU A 5 -3.497 -0.999 -4.024 1.00 33.42 H new ATOM 0 HB3 LEU A 5 -4.849 0.079 -4.310 1.00 33.42 H new ATOM 0 HG LEU A 5 -5.107 -2.919 -3.944 1.00 55.22 H new ATOM 0 HD11 LEU A 5 -5.964 -2.377 -1.699 1.00 31.12 H new ATOM 0 HD12 LEU A 5 -4.271 -1.865 -1.902 1.00 31.12 H new ATOM 0 HD13 LEU A 5 -5.580 -0.661 -1.972 1.00 31.12 H new ATOM 0 HD21 LEU A 5 -7.498 -2.409 -3.630 1.00 42.31 H new ATOM 0 HD22 LEU A 5 -7.174 -0.694 -3.979 1.00 42.31 H new ATOM 0 HD23 LEU A 5 -6.926 -1.922 -5.243 1.00 42.31 H new ATOM 70 N LYS A 6 -2.494 0.218 -6.658 1.00 4.20 N ATOM 71 CA LYS A 6 -1.846 1.370 -7.275 1.00 74.10 C ATOM 72 C LYS A 6 -1.909 1.279 -8.796 1.00 72.13 C ATOM 73 O LYS A 6 -1.825 2.290 -9.493 1.00 51.43 O ATOM 74 CB LYS A 6 -0.389 1.467 -6.819 1.00 62.30 C ATOM 75 CG LYS A 6 -0.199 2.294 -5.559 1.00 52.14 C ATOM 76 CD LYS A 6 -0.839 1.628 -4.353 1.00 75.11 C ATOM 77 CE LYS A 6 -0.829 2.545 -3.139 1.00 71.44 C ATOM 78 NZ LYS A 6 -1.862 3.612 -3.242 1.00 14.04 N ATOM 0 H LYS A 6 -1.850 -0.455 -6.243 1.00 4.20 H new ATOM 0 HA LYS A 6 -2.379 2.267 -6.960 1.00 74.10 H new ATOM 0 HB2 LYS A 6 -0.004 0.462 -6.645 1.00 62.30 H new ATOM 0 HB3 LYS A 6 0.206 1.902 -7.622 1.00 62.30 H new ATOM 0 HG2 LYS A 6 0.866 2.438 -5.374 1.00 52.14 H new ATOM 0 HG3 LYS A 6 -0.634 3.283 -5.703 1.00 52.14 H new ATOM 0 HD2 LYS A 6 -1.866 1.350 -4.592 1.00 75.11 H new ATOM 0 HD3 LYS A 6 -0.305 0.707 -4.119 1.00 75.11 H new ATOM 0 HE2 LYS A 6 -1.003 1.957 -2.238 1.00 71.44 H new ATOM 0 HE3 LYS A 6 0.156 3.001 -3.037 1.00 71.44 H new ATOM 0 HZ1 LYS A 6 -1.892 4.153 -2.354 1.00 14.04 H new ATOM 0 HZ2 LYS A 6 -1.625 4.250 -4.028 1.00 14.04 H new ATOM 0 HZ3 LYS A 6 -2.792 3.180 -3.416 1.00 14.04 H new ATOM 92 N LYS A 7 -2.059 0.061 -9.306 1.00 1.00 N ATOM 93 CA LYS A 7 -2.136 -0.163 -10.745 1.00 10.33 C ATOM 94 C LYS A 7 -3.560 0.044 -11.252 1.00 4.21 C ATOM 95 O LYS A 7 -3.769 0.493 -12.379 1.00 43.10 O ATOM 96 CB LYS A 7 -1.661 -1.577 -11.088 1.00 15.51 C ATOM 97 CG LYS A 7 -0.151 -1.735 -11.060 1.00 51.33 C ATOM 98 CD LYS A 7 0.290 -2.999 -11.778 1.00 24.23 C ATOM 99 CE LYS A 7 0.448 -4.162 -10.811 1.00 24.54 C ATOM 100 NZ LYS A 7 -0.767 -5.023 -10.775 1.00 4.23 N ATOM 0 H LYS A 7 -2.130 -0.787 -8.743 1.00 1.00 H new ATOM 0 HA LYS A 7 -1.486 0.561 -11.236 1.00 10.33 H new ATOM 0 HB2 LYS A 7 -2.105 -2.281 -10.384 1.00 15.51 H new ATOM 0 HB3 LYS A 7 -2.027 -1.844 -12.079 1.00 15.51 H new ATOM 0 HG2 LYS A 7 0.315 -0.868 -11.528 1.00 51.33 H new ATOM 0 HG3 LYS A 7 0.194 -1.763 -10.026 1.00 51.33 H new ATOM 0 HD2 LYS A 7 -0.441 -3.258 -12.544 1.00 24.23 H new ATOM 0 HD3 LYS A 7 1.236 -2.818 -12.289 1.00 24.23 H new ATOM 0 HE2 LYS A 7 1.310 -4.762 -11.103 1.00 24.54 H new ATOM 0 HE3 LYS A 7 0.651 -3.778 -9.811 1.00 24.54 H new ATOM 0 HZ1 LYS A 7 -0.738 -5.630 -9.931 1.00 4.23 H new ATOM 0 HZ2 LYS A 7 -1.616 -4.424 -10.741 1.00 4.23 H new ATOM 0 HZ3 LYS A 7 -0.797 -5.618 -11.628 1.00 4.23 H new ATOM 114 N VAL A 8 -4.536 -0.285 -10.412 1.00 10.40 N ATOM 115 CA VAL A 8 -5.940 -0.132 -10.774 1.00 70.25 C ATOM 116 C VAL A 8 -6.468 1.238 -10.366 1.00 5.45 C ATOM 117 O VAL A 8 -7.479 1.708 -10.888 1.00 64.23 O ATOM 118 CB VAL A 8 -6.810 -1.221 -10.120 1.00 32.44 C ATOM 119 CG1 VAL A 8 -6.446 -2.595 -10.663 1.00 2.41 C ATOM 120 CG2 VAL A 8 -6.663 -1.182 -8.606 1.00 51.40 C ATOM 0 H VAL A 8 -4.380 -0.659 -9.476 1.00 10.40 H new ATOM 0 HA VAL A 8 -5.999 -0.232 -11.858 1.00 70.25 H new ATOM 0 HB VAL A 8 -7.853 -1.024 -10.367 1.00 32.44 H new ATOM 0 HG11 VAL A 8 -7.072 -3.351 -10.189 1.00 2.41 H new ATOM 0 HG12 VAL A 8 -6.607 -2.615 -11.741 1.00 2.41 H new ATOM 0 HG13 VAL A 8 -5.398 -2.805 -10.449 1.00 2.41 H new ATOM 0 HG21 VAL A 8 -7.285 -1.958 -8.160 1.00 51.40 H new ATOM 0 HG22 VAL A 8 -5.621 -1.353 -8.337 1.00 51.40 H new ATOM 0 HG23 VAL A 8 -6.978 -0.207 -8.235 1.00 51.40 H new ATOM 130 N PHE A 9 -5.776 1.877 -9.427 1.00 62.24 N ATOM 131 CA PHE A 9 -6.175 3.195 -8.947 1.00 64.41 C ATOM 132 C PHE A 9 -6.182 4.209 -10.087 1.00 10.54 C ATOM 133 O PHE A 9 -7.166 4.920 -10.292 1.00 21.24 O ATOM 134 CB PHE A 9 -5.231 3.664 -7.838 1.00 20.53 C ATOM 135 CG PHE A 9 -5.443 5.095 -7.435 1.00 73.04 C ATOM 136 CD1 PHE A 9 -4.776 6.118 -8.089 1.00 2.30 C ATOM 137 CD2 PHE A 9 -6.311 5.417 -6.404 1.00 44.31 C ATOM 138 CE1 PHE A 9 -4.969 7.436 -7.720 1.00 41.21 C ATOM 139 CE2 PHE A 9 -6.508 6.734 -6.031 1.00 60.51 C ATOM 140 CZ PHE A 9 -5.837 7.744 -6.691 1.00 1.32 C ATOM 0 H PHE A 9 -4.937 1.503 -8.984 1.00 62.24 H new ATOM 0 HA PHE A 9 -7.186 3.118 -8.546 1.00 64.41 H new ATOM 0 HB2 PHE A 9 -5.364 3.026 -6.965 1.00 20.53 H new ATOM 0 HB3 PHE A 9 -4.201 3.538 -8.171 1.00 20.53 H new ATOM 0 HD1 PHE A 9 -4.098 5.883 -8.896 1.00 2.30 H new ATOM 0 HD2 PHE A 9 -6.840 4.631 -5.886 1.00 44.31 H new ATOM 0 HE1 PHE A 9 -4.441 8.224 -8.236 1.00 41.21 H new ATOM 0 HE2 PHE A 9 -7.186 6.972 -5.225 1.00 60.51 H new ATOM 0 HZ PHE A 9 -5.991 8.773 -6.403 1.00 1.32 H new ATOM 150 N GLN A 10 -5.078 4.271 -10.823 1.00 64.15 N ATOM 151 CA GLN A 10 -4.956 5.199 -11.941 1.00 54.42 C ATOM 152 C GLN A 10 -6.143 5.067 -12.890 1.00 63.55 C ATOM 153 O GLN A 10 -6.898 6.013 -13.116 1.00 23.42 O ATOM 154 CB GLN A 10 -3.651 4.951 -12.699 1.00 72.51 C ATOM 155 CG GLN A 10 -2.544 5.928 -12.341 1.00 3.32 C ATOM 156 CD GLN A 10 -2.657 7.240 -13.093 1.00 20.40 C ATOM 157 OE1 GLN A 10 -2.975 8.277 -12.511 1.00 3.12 O ATOM 158 NE2 GLN A 10 -2.397 7.200 -14.395 1.00 2.25 N ATOM 0 H GLN A 10 -4.255 3.690 -10.666 1.00 64.15 H new ATOM 0 HA GLN A 10 -4.946 6.212 -11.539 1.00 54.42 H new ATOM 0 HB2 GLN A 10 -3.309 3.937 -12.494 1.00 72.51 H new ATOM 0 HB3 GLN A 10 -3.845 5.012 -13.770 1.00 72.51 H new ATOM 0 HG2 GLN A 10 -2.571 6.125 -11.269 1.00 3.32 H new ATOM 0 HG3 GLN A 10 -1.578 5.472 -12.557 1.00 3.32 H new ATOM 0 HE21 GLN A 10 -2.137 6.318 -14.836 1.00 2.25 H new ATOM 0 HE22 GLN A 10 -2.457 8.051 -14.954 1.00 2.25 H new ATOM 167 N PRO A 11 -6.312 3.865 -13.462 1.00 34.25 N ATOM 168 CA PRO A 11 -7.405 3.580 -14.396 1.00 35.32 C ATOM 169 C PRO A 11 -8.765 3.553 -13.706 1.00 53.14 C ATOM 170 O PRO A 11 -8.861 3.747 -12.494 1.00 63.50 O ATOM 171 CB PRO A 11 -7.054 2.193 -14.940 1.00 35.43 C ATOM 172 CG PRO A 11 -6.221 1.568 -13.874 1.00 73.34 C ATOM 173 CD PRO A 11 -5.451 2.692 -13.239 1.00 22.33 C ATOM 0 HA PRO A 11 -7.493 4.346 -15.167 1.00 35.32 H new ATOM 0 HB2 PRO A 11 -7.951 1.606 -15.137 1.00 35.43 H new ATOM 0 HB3 PRO A 11 -6.507 2.263 -15.880 1.00 35.43 H new ATOM 0 HG2 PRO A 11 -6.845 1.058 -13.140 1.00 73.34 H new ATOM 0 HG3 PRO A 11 -5.547 0.821 -14.293 1.00 73.34 H new ATOM 0 HD2 PRO A 11 -5.282 2.514 -12.177 1.00 22.33 H new ATOM 0 HD3 PRO A 11 -4.472 2.819 -13.700 1.00 22.33 H new ATOM 181 N ILE A 12 -9.814 3.312 -14.486 1.00 10.11 N ATOM 182 CA ILE A 12 -11.168 3.259 -13.949 1.00 31.21 C ATOM 183 C ILE A 12 -11.490 1.870 -13.407 1.00 55.25 C ATOM 184 O ILE A 12 -12.620 1.598 -12.998 1.00 4.41 O ATOM 185 CB ILE A 12 -12.212 3.637 -15.016 1.00 72.42 C ATOM 186 CG1 ILE A 12 -12.098 2.705 -16.225 1.00 0.32 C ATOM 187 CG2 ILE A 12 -12.036 5.087 -15.440 1.00 3.13 C ATOM 188 CD1 ILE A 12 -13.429 2.379 -16.864 1.00 54.45 C ATOM 0 H ILE A 12 -9.752 3.151 -15.491 1.00 10.11 H new ATOM 0 HA ILE A 12 -11.214 3.983 -13.136 1.00 31.21 H new ATOM 0 HB ILE A 12 -13.207 3.523 -14.585 1.00 72.42 H new ATOM 0 HG12 ILE A 12 -11.450 3.167 -16.970 1.00 0.32 H new ATOM 0 HG13 ILE A 12 -11.616 1.778 -15.915 1.00 0.32 H new ATOM 0 HG21 ILE A 12 -12.781 5.338 -16.194 1.00 3.13 H new ATOM 0 HG22 ILE A 12 -12.162 5.737 -14.574 1.00 3.13 H new ATOM 0 HG23 ILE A 12 -11.038 5.226 -15.856 1.00 3.13 H new ATOM 0 HD11 ILE A 12 -13.272 1.715 -17.714 1.00 54.45 H new ATOM 0 HD12 ILE A 12 -14.073 1.888 -16.134 1.00 54.45 H new ATOM 0 HD13 ILE A 12 -13.904 3.299 -17.206 1.00 54.45 H new ATOM 200 N HIS A 13 -10.491 0.994 -13.407 1.00 5.42 N ATOM 201 CA HIS A 13 -10.667 -0.367 -12.913 1.00 3.31 C ATOM 202 C HIS A 13 -11.215 -0.361 -11.489 1.00 73.33 C ATOM 203 O HIS A 13 -12.150 -1.096 -11.172 1.00 60.22 O ATOM 204 CB HIS A 13 -9.339 -1.124 -12.957 1.00 51.25 C ATOM 205 CG HIS A 13 -9.491 -2.607 -12.819 1.00 63.44 C ATOM 206 ND1 HIS A 13 -10.635 -3.205 -12.334 1.00 63.14 N ATOM 207 CD2 HIS A 13 -8.635 -3.615 -13.108 1.00 24.42 C ATOM 208 CE1 HIS A 13 -10.475 -4.516 -12.329 1.00 32.53 C ATOM 209 NE2 HIS A 13 -9.270 -4.792 -12.794 1.00 10.42 N ATOM 0 H HIS A 13 -9.551 1.202 -13.744 1.00 5.42 H new ATOM 0 HA HIS A 13 -11.386 -0.871 -13.559 1.00 3.31 H new ATOM 0 HB2 HIS A 13 -8.836 -0.905 -13.899 1.00 51.25 H new ATOM 0 HB3 HIS A 13 -8.694 -0.757 -12.158 1.00 51.25 H new ATOM 0 HD1 HIS A 13 -11.474 -2.712 -12.027 1.00 63.14 H new ATOM 0 HD2 HIS A 13 -7.638 -3.513 -13.511 1.00 24.42 H new ATOM 0 HE1 HIS A 13 -11.206 -5.240 -12.000 1.00 32.53 H new ATOM 217 N GLU A 14 -10.627 0.472 -10.636 1.00 61.55 N ATOM 218 CA GLU A 14 -11.057 0.570 -9.247 1.00 4.24 C ATOM 219 C GLU A 14 -12.550 0.871 -9.159 1.00 11.01 C ATOM 220 O GLU A 14 -13.266 0.284 -8.348 1.00 4.23 O ATOM 221 CB GLU A 14 -10.263 1.658 -8.520 1.00 24.20 C ATOM 222 CG GLU A 14 -10.156 2.957 -9.300 1.00 42.31 C ATOM 223 CD GLU A 14 -9.486 4.061 -8.506 1.00 5.34 C ATOM 224 OE1 GLU A 14 -9.033 3.788 -7.375 1.00 4.05 O ATOM 225 OE2 GLU A 14 -9.414 5.199 -9.016 1.00 10.02 O ATOM 0 H GLU A 14 -9.852 1.088 -10.883 1.00 61.55 H new ATOM 0 HA GLU A 14 -10.869 -0.390 -8.767 1.00 4.24 H new ATOM 0 HB2 GLU A 14 -10.735 1.859 -7.558 1.00 24.20 H new ATOM 0 HB3 GLU A 14 -9.260 1.286 -8.311 1.00 24.20 H new ATOM 0 HG2 GLU A 14 -9.593 2.781 -10.216 1.00 42.31 H new ATOM 0 HG3 GLU A 14 -11.153 3.282 -9.596 1.00 42.31 H new ATOM 232 N ALA A 15 -13.013 1.790 -10.000 1.00 1.21 N ATOM 233 CA ALA A 15 -14.420 2.168 -10.019 1.00 54.51 C ATOM 234 C ALA A 15 -15.296 1.003 -10.467 1.00 50.33 C ATOM 235 O ALA A 15 -16.318 0.708 -9.847 1.00 24.25 O ATOM 236 CB ALA A 15 -14.632 3.370 -10.928 1.00 44.13 C ATOM 0 H ALA A 15 -12.434 2.286 -10.677 1.00 1.21 H new ATOM 0 HA ALA A 15 -14.711 2.438 -9.004 1.00 54.51 H new ATOM 0 HB1 ALA A 15 -15.688 3.641 -10.932 1.00 44.13 H new ATOM 0 HB2 ALA A 15 -14.043 4.211 -10.562 1.00 44.13 H new ATOM 0 HB3 ALA A 15 -14.317 3.120 -11.941 1.00 44.13 H new ATOM 242 N ILE A 16 -14.890 0.346 -11.548 1.00 70.22 N ATOM 243 CA ILE A 16 -15.638 -0.787 -12.078 1.00 71.35 C ATOM 244 C ILE A 16 -15.853 -1.853 -11.009 1.00 54.30 C ATOM 245 O ILE A 16 -16.988 -2.170 -10.652 1.00 12.21 O ATOM 246 CB ILE A 16 -14.919 -1.423 -13.283 1.00 2.21 C ATOM 247 CG1 ILE A 16 -14.929 -0.464 -14.475 1.00 54.11 C ATOM 248 CG2 ILE A 16 -15.574 -2.745 -13.654 1.00 2.13 C ATOM 249 CD1 ILE A 16 -13.644 -0.476 -15.272 1.00 24.12 C ATOM 0 H ILE A 16 -14.048 0.579 -12.074 1.00 70.22 H new ATOM 0 HA ILE A 16 -16.604 -0.402 -12.403 1.00 71.35 H new ATOM 0 HB ILE A 16 -13.883 -1.619 -13.007 1.00 2.21 H new ATOM 0 HG12 ILE A 16 -15.758 -0.725 -15.133 1.00 54.11 H new ATOM 0 HG13 ILE A 16 -15.114 0.548 -14.115 1.00 54.11 H new ATOM 0 HG21 ILE A 16 -15.055 -3.182 -14.507 1.00 2.13 H new ATOM 0 HG22 ILE A 16 -15.519 -3.429 -12.807 1.00 2.13 H new ATOM 0 HG23 ILE A 16 -16.618 -2.573 -13.914 1.00 2.13 H new ATOM 0 HD11 ILE A 16 -13.723 0.227 -16.101 1.00 24.12 H new ATOM 0 HD12 ILE A 16 -12.814 -0.186 -14.628 1.00 24.12 H new ATOM 0 HD13 ILE A 16 -13.467 -1.478 -15.662 1.00 24.12 H new ATOM 261 N LYS A 17 -14.756 -2.402 -10.499 1.00 50.24 N ATOM 262 CA LYS A 17 -14.823 -3.430 -9.468 1.00 4.14 C ATOM 263 C LYS A 17 -15.556 -2.915 -8.233 1.00 70.32 C ATOM 264 O LYS A 17 -16.293 -3.657 -7.582 1.00 72.13 O ATOM 265 CB LYS A 17 -13.414 -3.888 -9.083 1.00 42.41 C ATOM 266 CG LYS A 17 -12.511 -2.756 -8.624 1.00 43.21 C ATOM 267 CD LYS A 17 -12.564 -2.576 -7.116 1.00 70.51 C ATOM 268 CE LYS A 17 -11.382 -3.247 -6.433 1.00 43.40 C ATOM 269 NZ LYS A 17 -11.433 -3.088 -4.953 1.00 73.12 N ATOM 0 H LYS A 17 -13.809 -2.152 -10.783 1.00 50.24 H new ATOM 0 HA LYS A 17 -15.377 -4.278 -9.871 1.00 4.14 H new ATOM 0 HB2 LYS A 17 -13.487 -4.629 -8.287 1.00 42.41 H new ATOM 0 HB3 LYS A 17 -12.955 -4.383 -9.939 1.00 42.41 H new ATOM 0 HG2 LYS A 17 -11.485 -2.960 -8.931 1.00 43.21 H new ATOM 0 HG3 LYS A 17 -12.811 -1.829 -9.113 1.00 43.21 H new ATOM 0 HD2 LYS A 17 -12.569 -1.513 -6.875 1.00 70.51 H new ATOM 0 HD3 LYS A 17 -13.494 -2.995 -6.731 1.00 70.51 H new ATOM 0 HE2 LYS A 17 -11.372 -4.308 -6.684 1.00 43.40 H new ATOM 0 HE3 LYS A 17 -10.453 -2.821 -6.812 1.00 43.40 H new ATOM 0 HZ1 LYS A 17 -10.611 -3.559 -4.525 1.00 73.12 H new ATOM 0 HZ2 LYS A 17 -11.417 -2.076 -4.712 1.00 73.12 H new ATOM 0 HZ3 LYS A 17 -12.307 -3.517 -4.588 1.00 73.12 H new ATOM 283 N LEU A 18 -15.351 -1.642 -7.917 1.00 3.41 N ATOM 284 CA LEU A 18 -15.994 -1.027 -6.761 1.00 11.02 C ATOM 285 C LEU A 18 -17.509 -1.193 -6.828 1.00 62.42 C ATOM 286 O LEU A 18 -18.111 -1.839 -5.970 1.00 22.41 O ATOM 287 CB LEU A 18 -15.636 0.458 -6.683 1.00 2.15 C ATOM 288 CG LEU A 18 -14.464 0.819 -5.768 1.00 75.41 C ATOM 289 CD1 LEU A 18 -14.094 2.285 -5.928 1.00 62.24 C ATOM 290 CD2 LEU A 18 -14.805 0.508 -4.318 1.00 1.12 C ATOM 0 H LEU A 18 -14.744 -1.015 -8.445 1.00 3.41 H new ATOM 0 HA LEU A 18 -15.631 -1.530 -5.865 1.00 11.02 H new ATOM 0 HB2 LEU A 18 -15.407 0.809 -7.689 1.00 2.15 H new ATOM 0 HB3 LEU A 18 -16.516 1.006 -6.346 1.00 2.15 H new ATOM 0 HG LEU A 18 -13.603 0.215 -6.056 1.00 75.41 H new ATOM 0 HD11 LEU A 18 -13.259 2.523 -5.270 1.00 62.24 H new ATOM 0 HD12 LEU A 18 -13.807 2.477 -6.962 1.00 62.24 H new ATOM 0 HD13 LEU A 18 -14.950 2.907 -5.667 1.00 62.24 H new ATOM 0 HD21 LEU A 18 -13.960 0.771 -3.681 1.00 1.12 H new ATOM 0 HD22 LEU A 18 -15.679 1.086 -4.018 1.00 1.12 H new ATOM 0 HD23 LEU A 18 -15.020 -0.556 -4.215 1.00 1.12 H new ATOM 302 N ILE A 19 -18.118 -0.609 -7.854 1.00 50.40 N ATOM 303 CA ILE A 19 -19.562 -0.695 -8.035 1.00 22.31 C ATOM 304 C ILE A 19 -19.998 -2.134 -8.290 1.00 55.24 C ATOM 305 O ILE A 19 -21.097 -2.536 -7.911 1.00 75.14 O ATOM 306 CB ILE A 19 -20.037 0.189 -9.203 1.00 61.20 C ATOM 307 CG1 ILE A 19 -19.541 1.625 -9.019 1.00 70.52 C ATOM 308 CG2 ILE A 19 -21.554 0.156 -9.309 1.00 12.11 C ATOM 309 CD1 ILE A 19 -20.032 2.275 -7.745 1.00 33.11 C ATOM 0 H ILE A 19 -17.634 -0.071 -8.573 1.00 50.40 H new ATOM 0 HA ILE A 19 -20.018 -0.337 -7.112 1.00 22.31 H new ATOM 0 HB ILE A 19 -19.619 -0.204 -10.130 1.00 61.20 H new ATOM 0 HG12 ILE A 19 -18.451 1.627 -9.022 1.00 70.52 H new ATOM 0 HG13 ILE A 19 -19.863 2.224 -9.871 1.00 70.52 H new ATOM 0 HG21 ILE A 19 -21.875 0.786 -10.139 1.00 12.11 H new ATOM 0 HG22 ILE A 19 -21.884 -0.868 -9.482 1.00 12.11 H new ATOM 0 HG23 ILE A 19 -21.992 0.527 -8.382 1.00 12.11 H new ATOM 0 HD11 ILE A 19 -19.642 3.291 -7.681 1.00 33.11 H new ATOM 0 HD12 ILE A 19 -21.122 2.305 -7.748 1.00 33.11 H new ATOM 0 HD13 ILE A 19 -19.687 1.699 -6.886 1.00 33.11 H new ATOM 321 N ASN A 20 -19.128 -2.905 -8.935 1.00 14.05 N ATOM 322 CA ASN A 20 -19.424 -4.300 -9.240 1.00 24.22 C ATOM 323 C ASN A 20 -19.661 -5.098 -7.961 1.00 63.44 C ATOM 324 O ASN A 20 -20.618 -5.865 -7.865 1.00 62.20 O ATOM 325 CB ASN A 20 -18.276 -4.923 -10.038 1.00 33.02 C ATOM 326 CG ASN A 20 -18.443 -6.419 -10.219 1.00 34.43 C ATOM 327 OD1 ASN A 20 -18.987 -6.820 -11.362 1.00 2.44 O flip ATOM 328 ND2 ASN A 20 -18.088 -7.206 -9.341 1.00 42.13 N flip ATOM 0 H ASN A 20 -18.213 -2.588 -9.256 1.00 14.05 H new ATOM 0 HA ASN A 20 -20.334 -4.330 -9.840 1.00 24.22 H new ATOM 0 HB2 ASN A 20 -18.216 -4.446 -11.016 1.00 33.02 H new ATOM 0 HB3 ASN A 20 -17.333 -4.724 -9.528 1.00 33.02 H new ATOM 0 HD21 ASN A 20 -17.674 -6.854 -8.478 1.00 42.13 H new ATOM 0 HD22 ASN A 20 -18.208 -8.210 -9.477 1.00 42.13 H new ATOM 335 N ASN A 21 -18.782 -4.911 -6.982 1.00 21.31 N ATOM 336 CA ASN A 21 -18.895 -5.614 -5.709 1.00 14.32 C ATOM 337 C ASN A 21 -19.833 -4.873 -4.760 1.00 50.34 C ATOM 338 O ASN A 21 -20.381 -5.460 -3.827 1.00 72.22 O ATOM 339 CB ASN A 21 -17.517 -5.769 -5.063 1.00 41.44 C ATOM 340 CG ASN A 21 -16.734 -6.930 -5.644 1.00 44.15 C ATOM 341 OD1 ASN A 21 -16.711 -7.024 -6.969 1.00 24.10 O flip ATOM 342 ND2 ASN A 21 -16.156 -7.732 -4.911 1.00 21.31 N flip ATOM 0 H ASN A 21 -17.984 -4.279 -7.046 1.00 21.31 H new ATOM 0 HA ASN A 21 -19.310 -6.603 -5.905 1.00 14.32 H new ATOM 0 HB2 ASN A 21 -16.950 -4.848 -5.198 1.00 41.44 H new ATOM 0 HB3 ASN A 21 -17.636 -5.916 -3.990 1.00 41.44 H new ATOM 0 HD21 ASN A 21 -16.201 -7.621 -3.898 1.00 21.31 H new ATOM 0 HD22 ASN A 21 -15.632 -8.508 -5.316 1.00 21.31 H new ATOM 349 N HIS A 22 -20.013 -3.579 -5.006 1.00 53.13 N ATOM 350 CA HIS A 22 -20.886 -2.757 -4.175 1.00 62.11 C ATOM 351 C HIS A 22 -22.350 -3.124 -4.396 1.00 52.34 C ATOM 352 O HIS A 22 -23.138 -3.172 -3.452 1.00 34.01 O ATOM 353 CB HIS A 22 -20.667 -1.275 -4.480 1.00 14.34 C ATOM 354 CG HIS A 22 -21.419 -0.358 -3.564 1.00 71.21 C ATOM 355 ND1 HIS A 22 -20.919 0.072 -2.353 1.00 51.01 N ATOM 356 CD2 HIS A 22 -22.640 0.212 -3.689 1.00 73.01 C ATOM 357 CE1 HIS A 22 -21.801 0.866 -1.772 1.00 71.31 C ATOM 358 NE2 HIS A 22 -22.854 0.967 -2.563 1.00 13.44 N ATOM 0 H HIS A 22 -19.566 -3.077 -5.774 1.00 53.13 H new ATOM 0 HA HIS A 22 -20.637 -2.946 -3.131 1.00 62.11 H new ATOM 0 HB2 HIS A 22 -19.602 -1.052 -4.411 1.00 14.34 H new ATOM 0 HB3 HIS A 22 -20.968 -1.076 -5.508 1.00 14.34 H new ATOM 0 HD2 HIS A 22 -23.320 0.095 -4.520 1.00 73.01 H new ATOM 0 HE1 HIS A 22 -21.681 1.350 -0.814 1.00 71.31 H new ATOM 0 HE2 HIS A 22 -23.691 1.517 -2.369 1.00 13.44 H new ATOM 366 N VAL A 23 -22.708 -3.380 -5.651 1.00 20.43 N ATOM 367 CA VAL A 23 -24.077 -3.743 -5.996 1.00 53.11 C ATOM 368 C VAL A 23 -24.549 -4.944 -5.185 1.00 31.31 C ATOM 369 O VAL A 23 -25.746 -5.119 -4.956 1.00 64.32 O ATOM 370 CB VAL A 23 -24.211 -4.066 -7.496 1.00 50.32 C ATOM 371 CG1 VAL A 23 -23.465 -5.347 -7.835 1.00 75.53 C ATOM 372 CG2 VAL A 23 -25.677 -4.172 -7.889 1.00 42.13 C ATOM 0 H VAL A 23 -22.069 -3.343 -6.445 1.00 20.43 H new ATOM 0 HA VAL A 23 -24.701 -2.881 -5.760 1.00 53.11 H new ATOM 0 HB VAL A 23 -23.764 -3.252 -8.067 1.00 50.32 H new ATOM 0 HG11 VAL A 23 -23.571 -5.559 -8.899 1.00 75.53 H new ATOM 0 HG12 VAL A 23 -22.409 -5.228 -7.592 1.00 75.53 H new ATOM 0 HG13 VAL A 23 -23.879 -6.173 -7.257 1.00 75.53 H new ATOM 0 HG21 VAL A 23 -25.753 -4.401 -8.952 1.00 42.13 H new ATOM 0 HG22 VAL A 23 -26.152 -4.966 -7.312 1.00 42.13 H new ATOM 0 HG23 VAL A 23 -26.178 -3.226 -7.685 1.00 42.13 H new ATOM 382 N GLN A 24 -23.601 -5.769 -4.752 1.00 45.33 N ATOM 383 CA GLN A 24 -23.920 -6.954 -3.966 1.00 61.42 C ATOM 384 C GLN A 24 -24.372 -6.571 -2.561 1.00 42.50 C ATOM 385 O GLN A 24 -23.891 -5.592 -1.989 1.00 11.25 O ATOM 386 CB GLN A 24 -22.707 -7.883 -3.889 1.00 4.23 C ATOM 387 CG GLN A 24 -22.824 -9.112 -4.775 1.00 64.13 C ATOM 388 CD GLN A 24 -22.636 -8.792 -6.245 1.00 44.40 C ATOM 389 OE1 GLN A 24 -21.548 -8.101 -6.566 1.00 10.50 O flip ATOM 390 NE2 GLN A 24 -23.459 -9.161 -7.083 1.00 40.22 N flip ATOM 0 H GLN A 24 -22.606 -5.638 -4.933 1.00 45.33 H new ATOM 0 HA GLN A 24 -24.738 -7.477 -4.461 1.00 61.42 H new ATOM 0 HB2 GLN A 24 -21.814 -7.325 -4.172 1.00 4.23 H new ATOM 0 HB3 GLN A 24 -22.569 -8.202 -2.856 1.00 4.23 H new ATOM 0 HG2 GLN A 24 -22.080 -9.848 -4.469 1.00 64.13 H new ATOM 0 HG3 GLN A 24 -23.803 -9.569 -4.629 1.00 64.13 H new ATOM 0 HE21 GLN A 24 -24.281 -9.690 -6.792 1.00 40.22 H new ATOM 0 HE22 GLN A 24 -23.319 -8.938 -8.068 1.00 40.22 H new TER 399 GLN A 24