USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=1 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 : amide:sc= -0.0202 X(o=-0.04,f=-0.081) USER MOD Set 1.2: A 21 ASN : amide:sc= -0.0197 X(o=-0.04,f=0) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= 0.088 K(o=0.088,f=-1.1) USER MOD Single : A 6 LYS NZ :NH3+ 166:sc= -0.0161 (180deg=-0.203) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 13 HIS : no HD1:sc=-0.00966 X(o=-0.0097,f=-0.15) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 HIS : no HD1:sc= -0.663 K(o=-0.66,f=-0.031) USER MOD Single : A 24 GLN : amide:sc= -1.53 K(o=-1.5,f=-3.2) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.432 0.854 -0.071 1.00 45.34 N ATOM 2 CA GLY A 1 2.968 0.780 -1.418 1.00 62.50 C ATOM 3 C GLY A 1 2.594 -0.511 -2.120 1.00 4.01 C ATOM 4 O GLY A 1 3.461 -1.222 -2.632 1.00 14.42 O ATOM 0 H1 GLY A 1 2.715 1.754 0.366 1.00 45.34 H new ATOM 0 H2 GLY A 1 1.394 0.798 -0.107 1.00 45.34 H new ATOM 0 H3 GLY A 1 2.802 0.063 0.494 1.00 45.34 H new ATOM 0 HA2 GLY A 1 2.600 1.626 -1.999 1.00 62.50 H new ATOM 0 HA3 GLY A 1 4.054 0.868 -1.379 1.00 62.50 H new ATOM 8 N LEU A 2 1.302 -0.817 -2.143 1.00 52.34 N ATOM 9 CA LEU A 2 0.815 -2.032 -2.787 1.00 33.14 C ATOM 10 C LEU A 2 0.766 -1.864 -4.302 1.00 22.41 C ATOM 11 O LEU A 2 -0.007 -1.062 -4.823 1.00 10.11 O ATOM 12 CB LEU A 2 -0.575 -2.391 -2.257 1.00 62.00 C ATOM 13 CG LEU A 2 -1.132 -3.745 -2.698 1.00 21.13 C ATOM 14 CD1 LEU A 2 -0.131 -4.853 -2.409 1.00 34.50 C ATOM 15 CD2 LEU A 2 -2.458 -4.027 -2.006 1.00 25.22 C ATOM 0 H LEU A 2 0.572 -0.241 -1.723 1.00 52.34 H new ATOM 0 HA LEU A 2 1.507 -2.841 -2.552 1.00 33.14 H new ATOM 0 HB2 LEU A 2 -0.543 -2.371 -1.168 1.00 62.00 H new ATOM 0 HB3 LEU A 2 -1.273 -1.614 -2.570 1.00 62.00 H new ATOM 0 HG LEU A 2 -1.306 -3.712 -3.773 1.00 21.13 H new ATOM 0 HD11 LEU A 2 -0.544 -5.809 -2.729 1.00 34.50 H new ATOM 0 HD12 LEU A 2 0.794 -4.658 -2.951 1.00 34.50 H new ATOM 0 HD13 LEU A 2 0.075 -4.887 -1.339 1.00 34.50 H new ATOM 0 HD21 LEU A 2 -2.840 -4.995 -2.332 1.00 25.22 H new ATOM 0 HD22 LEU A 2 -2.309 -4.040 -0.926 1.00 25.22 H new ATOM 0 HD23 LEU A 2 -3.176 -3.248 -2.264 1.00 25.22 H new ATOM 27 N ASN A 3 1.596 -2.629 -5.004 1.00 24.25 N ATOM 28 CA ASN A 3 1.647 -2.567 -6.460 1.00 0.53 C ATOM 29 C ASN A 3 0.253 -2.725 -7.060 1.00 3.22 C ATOM 30 O ASN A 3 -0.081 -2.085 -8.057 1.00 24.42 O ATOM 31 CB ASN A 3 2.576 -3.653 -7.006 1.00 10.23 C ATOM 32 CG ASN A 3 3.943 -3.629 -6.349 1.00 14.41 C ATOM 33 OD1 ASN A 3 4.123 -4.145 -5.246 1.00 13.01 O ATOM 34 ND2 ASN A 3 4.914 -3.027 -7.026 1.00 14.53 N ATOM 0 H ASN A 3 2.243 -3.299 -4.588 1.00 24.25 H new ATOM 0 HA ASN A 3 2.037 -1.589 -6.744 1.00 0.53 H new ATOM 0 HB2 ASN A 3 2.119 -4.630 -6.851 1.00 10.23 H new ATOM 0 HB3 ASN A 3 2.691 -3.522 -8.082 1.00 10.23 H new ATOM 0 HD21 ASN A 3 5.855 -2.979 -6.634 1.00 14.53 H new ATOM 0 HD22 ASN A 3 4.719 -2.613 -7.938 1.00 14.53 H new ATOM 41 N ALA A 4 -0.556 -3.581 -6.445 1.00 11.13 N ATOM 42 CA ALA A 4 -1.914 -3.821 -6.916 1.00 32.40 C ATOM 43 C ALA A 4 -2.768 -2.564 -6.795 1.00 11.22 C ATOM 44 O ALA A 4 -3.472 -2.186 -7.732 1.00 72.24 O ATOM 45 CB ALA A 4 -2.547 -4.968 -6.141 1.00 4.22 C ATOM 0 H ALA A 4 -0.294 -4.120 -5.619 1.00 11.13 H new ATOM 0 HA ALA A 4 -1.863 -4.094 -7.970 1.00 32.40 H new ATOM 0 HB1 ALA A 4 -3.561 -5.136 -6.503 1.00 4.22 H new ATOM 0 HB2 ALA A 4 -1.956 -5.873 -6.283 1.00 4.22 H new ATOM 0 HB3 ALA A 4 -2.578 -4.718 -5.081 1.00 4.22 H new ATOM 51 N LEU A 5 -2.702 -1.919 -5.635 1.00 72.22 N ATOM 52 CA LEU A 5 -3.470 -0.703 -5.391 1.00 34.31 C ATOM 53 C LEU A 5 -3.054 0.406 -6.352 1.00 33.12 C ATOM 54 O LEU A 5 -3.892 1.161 -6.846 1.00 62.22 O ATOM 55 CB LEU A 5 -3.282 -0.239 -3.946 1.00 22.03 C ATOM 56 CG LEU A 5 -4.029 -1.042 -2.880 1.00 1.30 C ATOM 57 CD1 LEU A 5 -3.516 -0.693 -1.492 1.00 4.04 C ATOM 58 CD2 LEU A 5 -5.527 -0.791 -2.975 1.00 43.55 C ATOM 0 H LEU A 5 -2.125 -2.218 -4.849 1.00 72.22 H new ATOM 0 HA LEU A 5 -4.523 -0.928 -5.560 1.00 34.31 H new ATOM 0 HB2 LEU A 5 -2.218 -0.266 -3.713 1.00 22.03 H new ATOM 0 HB3 LEU A 5 -3.598 0.802 -3.876 1.00 22.03 H new ATOM 0 HG LEU A 5 -3.846 -2.102 -3.057 1.00 1.30 H new ATOM 0 HD11 LEU A 5 -4.059 -1.274 -0.747 1.00 4.04 H new ATOM 0 HD12 LEU A 5 -2.453 -0.924 -1.428 1.00 4.04 H new ATOM 0 HD13 LEU A 5 -3.668 0.370 -1.305 1.00 4.04 H new ATOM 0 HD21 LEU A 5 -6.042 -1.370 -2.209 1.00 43.55 H new ATOM 0 HD22 LEU A 5 -5.728 0.270 -2.825 1.00 43.55 H new ATOM 0 HD23 LEU A 5 -5.885 -1.092 -3.960 1.00 43.55 H new ATOM 70 N LYS A 6 -1.755 0.498 -6.614 1.00 21.20 N ATOM 71 CA LYS A 6 -1.226 1.512 -7.518 1.00 72.14 C ATOM 72 C LYS A 6 -1.508 1.145 -8.972 1.00 34.11 C ATOM 73 O LYS A 6 -1.608 2.017 -9.835 1.00 73.02 O ATOM 74 CB LYS A 6 0.280 1.678 -7.307 1.00 2.25 C ATOM 75 CG LYS A 6 0.634 2.653 -6.197 1.00 23.34 C ATOM 76 CD LYS A 6 0.483 2.015 -4.826 1.00 4.14 C ATOM 77 CE LYS A 6 0.643 3.040 -3.713 1.00 44.24 C ATOM 78 NZ LYS A 6 -0.488 4.008 -3.684 1.00 34.42 N ATOM 0 H LYS A 6 -1.048 -0.118 -6.213 1.00 21.20 H new ATOM 0 HA LYS A 6 -1.724 2.456 -7.296 1.00 72.14 H new ATOM 0 HB2 LYS A 6 0.716 0.706 -7.078 1.00 2.25 H new ATOM 0 HB3 LYS A 6 0.734 2.019 -8.238 1.00 2.25 H new ATOM 0 HG2 LYS A 6 1.660 2.998 -6.328 1.00 23.34 H new ATOM 0 HG3 LYS A 6 -0.009 3.531 -6.264 1.00 23.34 H new ATOM 0 HD2 LYS A 6 -0.496 1.543 -4.749 1.00 4.14 H new ATOM 0 HD3 LYS A 6 1.227 1.227 -4.706 1.00 4.14 H new ATOM 0 HE2 LYS A 6 0.707 2.527 -2.753 1.00 44.24 H new ATOM 0 HE3 LYS A 6 1.580 3.580 -3.849 1.00 44.24 H new ATOM 0 HZ1 LYS A 6 -0.472 4.534 -2.787 1.00 34.42 H new ATOM 0 HZ2 LYS A 6 -0.395 4.674 -4.477 1.00 34.42 H new ATOM 0 HZ3 LYS A 6 -1.388 3.493 -3.768 1.00 34.42 H new ATOM 92 N LYS A 7 -1.637 -0.151 -9.236 1.00 13.12 N ATOM 93 CA LYS A 7 -1.911 -0.634 -10.584 1.00 20.10 C ATOM 94 C LYS A 7 -3.400 -0.548 -10.901 1.00 55.41 C ATOM 95 O LYS A 7 -3.794 -0.456 -12.064 1.00 65.52 O ATOM 96 CB LYS A 7 -1.429 -2.078 -10.738 1.00 21.40 C ATOM 97 CG LYS A 7 0.070 -2.200 -10.950 1.00 41.14 C ATOM 98 CD LYS A 7 0.448 -1.967 -12.404 1.00 1.55 C ATOM 99 CE LYS A 7 0.772 -0.504 -12.667 1.00 62.01 C ATOM 100 NZ LYS A 7 1.773 -0.346 -13.758 1.00 44.31 N ATOM 0 H LYS A 7 -1.556 -0.886 -8.533 1.00 13.12 H new ATOM 0 HA LYS A 7 -1.371 0.000 -11.287 1.00 20.10 H new ATOM 0 HB2 LYS A 7 -1.709 -2.642 -9.848 1.00 21.40 H new ATOM 0 HB3 LYS A 7 -1.945 -2.536 -11.582 1.00 21.40 H new ATOM 0 HG2 LYS A 7 0.588 -1.478 -10.318 1.00 41.14 H new ATOM 0 HG3 LYS A 7 0.403 -3.191 -10.641 1.00 41.14 H new ATOM 0 HD2 LYS A 7 1.309 -2.584 -12.661 1.00 1.55 H new ATOM 0 HD3 LYS A 7 -0.372 -2.281 -13.049 1.00 1.55 H new ATOM 0 HE2 LYS A 7 -0.141 0.028 -12.932 1.00 62.01 H new ATOM 0 HE3 LYS A 7 1.154 -0.047 -11.754 1.00 62.01 H new ATOM 0 HZ1 LYS A 7 1.967 0.665 -13.907 1.00 44.31 H new ATOM 0 HZ2 LYS A 7 2.654 -0.833 -13.494 1.00 44.31 H new ATOM 0 HZ3 LYS A 7 1.398 -0.760 -14.636 1.00 44.31 H new ATOM 114 N VAL A 8 -4.225 -0.575 -9.859 1.00 74.51 N ATOM 115 CA VAL A 8 -5.672 -0.498 -10.027 1.00 4.53 C ATOM 116 C VAL A 8 -6.174 0.925 -9.809 1.00 13.23 C ATOM 117 O VAL A 8 -7.244 1.298 -10.290 1.00 75.42 O ATOM 118 CB VAL A 8 -6.401 -1.443 -9.054 1.00 11.34 C ATOM 119 CG1 VAL A 8 -5.912 -2.872 -9.230 1.00 31.20 C ATOM 120 CG2 VAL A 8 -6.211 -0.979 -7.617 1.00 43.35 C ATOM 0 H VAL A 8 -3.916 -0.650 -8.890 1.00 74.51 H new ATOM 0 HA VAL A 8 -5.890 -0.805 -11.050 1.00 4.53 H new ATOM 0 HB VAL A 8 -7.467 -1.418 -9.282 1.00 11.34 H new ATOM 0 HG11 VAL A 8 -6.439 -3.525 -8.534 1.00 31.20 H new ATOM 0 HG12 VAL A 8 -6.105 -3.199 -10.252 1.00 31.20 H new ATOM 0 HG13 VAL A 8 -4.841 -2.917 -9.031 1.00 31.20 H new ATOM 0 HG21 VAL A 8 -6.733 -1.658 -6.943 1.00 43.35 H new ATOM 0 HG22 VAL A 8 -5.148 -0.972 -7.374 1.00 43.35 H new ATOM 0 HG23 VAL A 8 -6.615 0.027 -7.503 1.00 43.35 H new ATOM 130 N PHE A 9 -5.395 1.717 -9.080 1.00 45.22 N ATOM 131 CA PHE A 9 -5.760 3.100 -8.798 1.00 15.25 C ATOM 132 C PHE A 9 -5.886 3.904 -10.088 1.00 54.23 C ATOM 133 O PHE A 9 -6.898 4.565 -10.323 1.00 64.12 O ATOM 134 CB PHE A 9 -4.722 3.747 -7.879 1.00 44.55 C ATOM 135 CG PHE A 9 -4.920 5.225 -7.698 1.00 11.15 C ATOM 136 CD1 PHE A 9 -4.345 6.128 -8.577 1.00 1.33 C ATOM 137 CD2 PHE A 9 -5.682 5.711 -6.647 1.00 23.11 C ATOM 138 CE1 PHE A 9 -4.526 7.489 -8.412 1.00 61.34 C ATOM 139 CE2 PHE A 9 -5.867 7.070 -6.478 1.00 4.13 C ATOM 140 CZ PHE A 9 -5.287 7.960 -7.361 1.00 10.12 C ATOM 0 H PHE A 9 -4.506 1.424 -8.674 1.00 45.22 H new ATOM 0 HA PHE A 9 -6.728 3.098 -8.297 1.00 15.25 H new ATOM 0 HB2 PHE A 9 -4.759 3.261 -6.904 1.00 44.55 H new ATOM 0 HB3 PHE A 9 -3.727 3.569 -8.286 1.00 44.55 H new ATOM 0 HD1 PHE A 9 -3.748 5.765 -9.401 1.00 1.33 H new ATOM 0 HD2 PHE A 9 -6.136 5.020 -5.952 1.00 23.11 H new ATOM 0 HE1 PHE A 9 -4.073 8.183 -9.105 1.00 61.34 H new ATOM 0 HE2 PHE A 9 -6.465 7.436 -5.656 1.00 4.13 H new ATOM 0 HZ PHE A 9 -5.429 9.023 -7.229 1.00 10.12 H new ATOM 150 N GLN A 10 -4.852 3.842 -10.920 1.00 43.32 N ATOM 151 CA GLN A 10 -4.846 4.565 -12.186 1.00 42.44 C ATOM 152 C GLN A 10 -6.097 4.251 -12.999 1.00 34.51 C ATOM 153 O GLN A 10 -6.896 5.131 -13.320 1.00 34.50 O ATOM 154 CB GLN A 10 -3.596 4.211 -12.994 1.00 53.14 C ATOM 155 CG GLN A 10 -2.499 5.259 -12.909 1.00 3.45 C ATOM 156 CD GLN A 10 -2.713 6.409 -13.873 1.00 13.43 C ATOM 157 OE1 GLN A 10 -3.697 7.144 -13.772 1.00 62.43 O ATOM 158 NE2 GLN A 10 -1.792 6.573 -14.815 1.00 25.55 N ATOM 0 H GLN A 10 -4.008 3.299 -10.740 1.00 43.32 H new ATOM 0 HA GLN A 10 -4.837 5.632 -11.965 1.00 42.44 H new ATOM 0 HB2 GLN A 10 -3.204 3.257 -12.641 1.00 53.14 H new ATOM 0 HB3 GLN A 10 -3.876 4.074 -14.039 1.00 53.14 H new ATOM 0 HG2 GLN A 10 -2.451 5.647 -11.892 1.00 3.45 H new ATOM 0 HG3 GLN A 10 -1.537 4.790 -13.117 1.00 3.45 H new ATOM 0 HE21 GLN A 10 -0.993 5.941 -14.862 1.00 25.55 H new ATOM 0 HE22 GLN A 10 -1.884 7.331 -15.491 1.00 25.55 H new ATOM 167 N PRO A 11 -6.274 2.966 -13.341 1.00 21.43 N ATOM 168 CA PRO A 11 -7.427 2.505 -14.120 1.00 62.12 C ATOM 169 C PRO A 11 -8.728 2.575 -13.328 1.00 24.44 C ATOM 170 O PRO A 11 -8.713 2.640 -12.098 1.00 73.40 O ATOM 171 CB PRO A 11 -7.076 1.051 -14.446 1.00 75.11 C ATOM 172 CG PRO A 11 -6.144 0.634 -13.362 1.00 34.45 C ATOM 173 CD PRO A 11 -5.362 1.863 -12.992 1.00 42.30 C ATOM 0 HA PRO A 11 -7.598 3.124 -15.001 1.00 62.12 H new ATOM 0 HB2 PRO A 11 -7.967 0.423 -14.465 1.00 75.11 H new ATOM 0 HB3 PRO A 11 -6.606 0.967 -15.426 1.00 75.11 H new ATOM 0 HG2 PRO A 11 -6.693 0.247 -12.503 1.00 34.45 H new ATOM 0 HG3 PRO A 11 -5.482 -0.162 -13.702 1.00 34.45 H new ATOM 0 HD2 PRO A 11 -5.107 1.873 -11.932 1.00 42.30 H new ATOM 0 HD3 PRO A 11 -4.425 1.925 -13.546 1.00 42.30 H new ATOM 181 N ILE A 12 -9.850 2.560 -14.039 1.00 2.32 N ATOM 182 CA ILE A 12 -11.159 2.620 -13.401 1.00 1.34 C ATOM 183 C ILE A 12 -11.637 1.230 -12.995 1.00 51.22 C ATOM 184 O ILE A 12 -12.780 1.054 -12.571 1.00 63.00 O ATOM 185 CB ILE A 12 -12.208 3.262 -14.328 1.00 33.33 C ATOM 186 CG1 ILE A 12 -11.612 4.473 -15.048 1.00 71.20 C ATOM 187 CG2 ILE A 12 -13.441 3.665 -13.533 1.00 11.32 C ATOM 188 CD1 ILE A 12 -11.242 4.197 -16.489 1.00 10.14 C ATOM 0 H ILE A 12 -9.879 2.507 -15.057 1.00 2.32 H new ATOM 0 HA ILE A 12 -11.048 3.238 -12.510 1.00 1.34 H new ATOM 0 HB ILE A 12 -12.506 2.529 -15.077 1.00 33.33 H new ATOM 0 HG12 ILE A 12 -12.329 5.294 -15.016 1.00 71.20 H new ATOM 0 HG13 ILE A 12 -10.724 4.804 -14.510 1.00 71.20 H new ATOM 0 HG21 ILE A 12 -14.173 4.117 -14.202 1.00 11.32 H new ATOM 0 HG22 ILE A 12 -13.875 2.783 -13.063 1.00 11.32 H new ATOM 0 HG23 ILE A 12 -13.159 4.384 -12.764 1.00 11.32 H new ATOM 0 HD11 ILE A 12 -10.826 5.099 -16.937 1.00 10.14 H new ATOM 0 HD12 ILE A 12 -10.502 3.398 -16.528 1.00 10.14 H new ATOM 0 HD13 ILE A 12 -12.132 3.895 -17.042 1.00 10.14 H new ATOM 200 N HIS A 13 -10.754 0.245 -13.127 1.00 34.02 N ATOM 201 CA HIS A 13 -11.085 -1.130 -12.772 1.00 34.53 C ATOM 202 C HIS A 13 -11.604 -1.212 -11.339 1.00 42.00 C ATOM 203 O HIS A 13 -12.610 -1.866 -11.070 1.00 75.43 O ATOM 204 CB HIS A 13 -9.860 -2.031 -12.935 1.00 53.41 C ATOM 205 CG HIS A 13 -10.163 -3.489 -12.777 1.00 11.21 C ATOM 206 ND1 HIS A 13 -11.395 -4.037 -13.066 1.00 64.53 N ATOM 207 CD2 HIS A 13 -9.385 -4.514 -12.358 1.00 71.32 C ATOM 208 CE1 HIS A 13 -11.362 -5.337 -12.831 1.00 5.03 C ATOM 209 NE2 HIS A 13 -10.153 -5.652 -12.401 1.00 11.24 N ATOM 0 H HIS A 13 -9.805 0.374 -13.477 1.00 34.02 H new ATOM 0 HA HIS A 13 -11.871 -1.473 -13.445 1.00 34.53 H new ATOM 0 HB2 HIS A 13 -9.425 -1.864 -13.920 1.00 53.41 H new ATOM 0 HB3 HIS A 13 -9.107 -1.743 -12.201 1.00 53.41 H new ATOM 0 HD2 HIS A 13 -8.353 -4.449 -12.048 1.00 71.32 H new ATOM 0 HE1 HIS A 13 -12.183 -6.025 -12.967 1.00 5.03 H new ATOM 0 HE2 HIS A 13 -9.841 -6.588 -12.143 1.00 11.24 H new ATOM 217 N GLU A 14 -10.908 -0.544 -10.424 1.00 54.42 N ATOM 218 CA GLU A 14 -11.299 -0.543 -9.019 1.00 44.32 C ATOM 219 C GLU A 14 -12.744 -0.083 -8.856 1.00 55.34 C ATOM 220 O GLU A 14 -13.532 -0.714 -8.153 1.00 74.32 O ATOM 221 CB GLU A 14 -10.369 0.364 -8.209 1.00 73.23 C ATOM 222 CG GLU A 14 -10.234 1.764 -8.782 1.00 50.54 C ATOM 223 CD GLU A 14 -9.147 2.572 -8.099 1.00 72.24 C ATOM 224 OE1 GLU A 14 -8.492 2.029 -7.185 1.00 12.32 O ATOM 225 OE2 GLU A 14 -8.952 3.745 -8.479 1.00 3.21 O ATOM 0 H GLU A 14 -10.072 0.003 -10.630 1.00 54.42 H new ATOM 0 HA GLU A 14 -11.217 -1.564 -8.645 1.00 44.32 H new ATOM 0 HB2 GLU A 14 -10.742 0.433 -7.187 1.00 73.23 H new ATOM 0 HB3 GLU A 14 -9.382 -0.095 -8.157 1.00 73.23 H new ATOM 0 HG2 GLU A 14 -10.016 1.697 -9.848 1.00 50.54 H new ATOM 0 HG3 GLU A 14 -11.186 2.286 -8.684 1.00 50.54 H new ATOM 232 N ALA A 15 -13.085 1.022 -9.512 1.00 1.44 N ATOM 233 CA ALA A 15 -14.435 1.567 -9.441 1.00 72.23 C ATOM 234 C ALA A 15 -15.447 0.608 -10.061 1.00 5.31 C ATOM 235 O ALA A 15 -16.581 0.502 -9.595 1.00 32.25 O ATOM 236 CB ALA A 15 -14.495 2.920 -10.134 1.00 12.44 C ATOM 0 H ALA A 15 -12.445 1.557 -10.099 1.00 1.44 H new ATOM 0 HA ALA A 15 -14.693 1.697 -8.390 1.00 72.23 H new ATOM 0 HB1 ALA A 15 -15.509 3.315 -10.073 1.00 12.44 H new ATOM 0 HB2 ALA A 15 -13.807 3.610 -9.646 1.00 12.44 H new ATOM 0 HB3 ALA A 15 -14.212 2.806 -11.180 1.00 12.44 H new ATOM 242 N ILE A 16 -15.028 -0.086 -11.114 1.00 34.23 N ATOM 243 CA ILE A 16 -15.898 -1.036 -11.796 1.00 53.12 C ATOM 244 C ILE A 16 -16.288 -2.186 -10.874 1.00 13.45 C ATOM 245 O ILE A 16 -17.461 -2.359 -10.540 1.00 42.13 O ATOM 246 CB ILE A 16 -15.226 -1.610 -13.057 1.00 44.01 C ATOM 247 CG1 ILE A 16 -15.013 -0.507 -14.096 1.00 12.44 C ATOM 248 CG2 ILE A 16 -16.065 -2.738 -13.639 1.00 12.44 C ATOM 249 CD1 ILE A 16 -13.908 -0.810 -15.083 1.00 22.35 C ATOM 0 H ILE A 16 -14.092 -0.008 -11.513 1.00 34.23 H new ATOM 0 HA ILE A 16 -16.794 -0.488 -12.088 1.00 53.12 H new ATOM 0 HB ILE A 16 -14.253 -2.014 -12.779 1.00 44.01 H new ATOM 0 HG12 ILE A 16 -15.943 -0.349 -14.642 1.00 12.44 H new ATOM 0 HG13 ILE A 16 -14.783 0.426 -13.581 1.00 12.44 H new ATOM 0 HG21 ILE A 16 -15.576 -3.133 -14.530 1.00 12.44 H new ATOM 0 HG22 ILE A 16 -16.169 -3.532 -12.900 1.00 12.44 H new ATOM 0 HG23 ILE A 16 -17.051 -2.358 -13.905 1.00 12.44 H new ATOM 0 HD11 ILE A 16 -13.814 0.015 -15.789 1.00 22.35 H new ATOM 0 HD12 ILE A 16 -12.967 -0.938 -14.548 1.00 22.35 H new ATOM 0 HD13 ILE A 16 -14.145 -1.726 -15.625 1.00 22.35 H new ATOM 261 N LYS A 17 -15.297 -2.969 -10.462 1.00 10.21 N ATOM 262 CA LYS A 17 -15.534 -4.101 -9.574 1.00 70.14 C ATOM 263 C LYS A 17 -16.190 -3.646 -8.275 1.00 14.11 C ATOM 264 O LYS A 17 -17.010 -4.361 -7.698 1.00 33.43 O ATOM 265 CB LYS A 17 -14.218 -4.820 -9.269 1.00 31.21 C ATOM 266 CG LYS A 17 -13.286 -4.027 -8.370 1.00 10.15 C ATOM 267 CD LYS A 17 -13.481 -4.389 -6.907 1.00 3.03 C ATOM 268 CE LYS A 17 -13.175 -3.210 -5.995 1.00 61.33 C ATOM 269 NZ LYS A 17 -11.724 -3.121 -5.672 1.00 50.21 N ATOM 0 H LYS A 17 -14.321 -2.840 -10.729 1.00 10.21 H new ATOM 0 HA LYS A 17 -16.210 -4.791 -10.079 1.00 70.14 H new ATOM 0 HB2 LYS A 17 -14.438 -5.777 -8.796 1.00 31.21 H new ATOM 0 HB3 LYS A 17 -13.707 -5.038 -10.207 1.00 31.21 H new ATOM 0 HG2 LYS A 17 -12.252 -4.217 -8.658 1.00 10.15 H new ATOM 0 HG3 LYS A 17 -13.465 -2.961 -8.509 1.00 10.15 H new ATOM 0 HD2 LYS A 17 -14.508 -4.718 -6.746 1.00 3.03 H new ATOM 0 HD3 LYS A 17 -12.834 -5.227 -6.649 1.00 3.03 H new ATOM 0 HE2 LYS A 17 -13.498 -2.286 -6.475 1.00 61.33 H new ATOM 0 HE3 LYS A 17 -13.747 -3.306 -5.072 1.00 61.33 H new ATOM 0 HZ1 LYS A 17 -11.556 -2.305 -5.049 1.00 50.21 H new ATOM 0 HZ2 LYS A 17 -11.421 -3.992 -5.191 1.00 50.21 H new ATOM 0 HZ3 LYS A 17 -11.179 -3.003 -6.550 1.00 50.21 H new ATOM 283 N LEU A 18 -15.826 -2.452 -7.820 1.00 72.03 N ATOM 284 CA LEU A 18 -16.381 -1.900 -6.589 1.00 72.31 C ATOM 285 C LEU A 18 -17.893 -1.729 -6.702 1.00 44.41 C ATOM 286 O LEU A 18 -18.656 -2.386 -5.994 1.00 54.41 O ATOM 287 CB LEU A 18 -15.726 -0.556 -6.269 1.00 12.41 C ATOM 288 CG LEU A 18 -16.211 0.141 -4.997 1.00 53.43 C ATOM 289 CD1 LEU A 18 -17.480 0.933 -5.273 1.00 42.44 C ATOM 290 CD2 LEU A 18 -16.445 -0.874 -3.888 1.00 72.35 C ATOM 0 H LEU A 18 -15.149 -1.847 -8.285 1.00 72.03 H new ATOM 0 HA LEU A 18 -16.173 -2.600 -5.780 1.00 72.31 H new ATOM 0 HB2 LEU A 18 -14.650 -0.709 -6.188 1.00 12.41 H new ATOM 0 HB3 LEU A 18 -15.890 0.115 -7.112 1.00 12.41 H new ATOM 0 HG LEU A 18 -15.437 0.835 -4.669 1.00 53.43 H new ATOM 0 HD11 LEU A 18 -17.810 1.422 -4.357 1.00 42.44 H new ATOM 0 HD12 LEU A 18 -17.280 1.687 -6.035 1.00 42.44 H new ATOM 0 HD13 LEU A 18 -18.260 0.259 -5.626 1.00 42.44 H new ATOM 0 HD21 LEU A 18 -16.790 -0.360 -2.991 1.00 72.35 H new ATOM 0 HD22 LEU A 18 -17.199 -1.593 -4.206 1.00 72.35 H new ATOM 0 HD23 LEU A 18 -15.514 -1.397 -3.671 1.00 72.35 H new ATOM 302 N ILE A 19 -18.317 -0.843 -7.598 1.00 21.53 N ATOM 303 CA ILE A 19 -19.737 -0.588 -7.805 1.00 61.45 C ATOM 304 C ILE A 19 -20.449 -1.834 -8.322 1.00 52.34 C ATOM 305 O ILE A 19 -21.653 -1.997 -8.131 1.00 14.32 O ATOM 306 CB ILE A 19 -19.962 0.567 -8.798 1.00 41.33 C ATOM 307 CG1 ILE A 19 -21.432 0.990 -8.798 1.00 75.20 C ATOM 308 CG2 ILE A 19 -19.523 0.158 -10.196 1.00 70.32 C ATOM 309 CD1 ILE A 19 -21.720 2.178 -9.688 1.00 42.53 C ATOM 0 H ILE A 19 -17.698 -0.291 -8.191 1.00 21.53 H new ATOM 0 HA ILE A 19 -20.153 -0.310 -6.837 1.00 61.45 H new ATOM 0 HB ILE A 19 -19.358 1.418 -8.484 1.00 41.33 H new ATOM 0 HG12 ILE A 19 -22.044 0.148 -9.121 1.00 75.20 H new ATOM 0 HG13 ILE A 19 -21.733 1.229 -7.778 1.00 75.20 H new ATOM 0 HG21 ILE A 19 -19.689 0.985 -10.886 1.00 70.32 H new ATOM 0 HG22 ILE A 19 -18.464 -0.098 -10.184 1.00 70.32 H new ATOM 0 HG23 ILE A 19 -20.102 -0.707 -10.521 1.00 70.32 H new ATOM 0 HD11 ILE A 19 -22.781 2.421 -9.638 1.00 42.53 H new ATOM 0 HD12 ILE A 19 -21.135 3.034 -9.352 1.00 42.53 H new ATOM 0 HD13 ILE A 19 -21.451 1.936 -10.716 1.00 42.53 H new ATOM 321 N ASN A 20 -19.695 -2.711 -8.978 1.00 15.25 N ATOM 322 CA ASN A 20 -20.255 -3.943 -9.521 1.00 65.13 C ATOM 323 C ASN A 20 -20.723 -4.868 -8.402 1.00 71.23 C ATOM 324 O ASN A 20 -21.843 -5.376 -8.431 1.00 53.21 O ATOM 325 CB ASN A 20 -19.217 -4.659 -10.389 1.00 53.21 C ATOM 326 CG ASN A 20 -19.569 -6.114 -10.629 1.00 32.33 C ATOM 327 OD1 ASN A 20 -20.691 -6.437 -11.021 1.00 3.13 O ATOM 328 ND2 ASN A 20 -18.609 -7.001 -10.393 1.00 75.41 N ATOM 0 H ASN A 20 -18.696 -2.591 -9.146 1.00 15.25 H new ATOM 0 HA ASN A 20 -21.116 -3.682 -10.136 1.00 65.13 H new ATOM 0 HB2 ASN A 20 -19.132 -4.146 -11.347 1.00 53.21 H new ATOM 0 HB3 ASN A 20 -18.241 -4.599 -9.908 1.00 53.21 H new ATOM 0 HD21 ASN A 20 -18.787 -7.995 -10.536 1.00 75.41 H new ATOM 0 HD22 ASN A 20 -17.694 -6.688 -10.069 1.00 75.41 H new ATOM 335 N ASN A 21 -19.857 -5.082 -7.417 1.00 11.21 N ATOM 336 CA ASN A 21 -20.182 -5.946 -6.288 1.00 10.44 C ATOM 337 C ASN A 21 -20.924 -5.169 -5.204 1.00 52.24 C ATOM 338 O ASN A 21 -21.530 -5.757 -4.308 1.00 23.02 O ATOM 339 CB ASN A 21 -18.908 -6.562 -5.707 1.00 4.43 C ATOM 340 CG ASN A 21 -18.494 -7.827 -6.433 1.00 51.00 C ATOM 341 OD1 ASN A 21 -18.821 -8.935 -6.008 1.00 21.12 O ATOM 342 ND2 ASN A 21 -17.771 -7.667 -7.535 1.00 42.12 N ATOM 0 H ASN A 21 -18.925 -4.669 -7.378 1.00 11.21 H new ATOM 0 HA ASN A 21 -20.832 -6.743 -6.648 1.00 10.44 H new ATOM 0 HB2 ASN A 21 -18.099 -5.834 -5.761 1.00 4.43 H new ATOM 0 HB3 ASN A 21 -19.065 -6.787 -4.652 1.00 4.43 H new ATOM 0 HD21 ASN A 21 -17.464 -8.482 -8.066 1.00 42.12 H new ATOM 0 HD22 ASN A 21 -17.523 -6.729 -7.851 1.00 42.12 H new ATOM 349 N HIS A 22 -20.873 -3.844 -5.294 1.00 55.52 N ATOM 350 CA HIS A 22 -21.542 -2.985 -4.323 1.00 30.34 C ATOM 351 C HIS A 22 -23.004 -2.771 -4.703 1.00 10.35 C ATOM 352 O HIS A 22 -23.857 -2.565 -3.839 1.00 21.12 O ATOM 353 CB HIS A 22 -20.826 -1.638 -4.223 1.00 20.14 C ATOM 354 CG HIS A 22 -21.420 -0.719 -3.200 1.00 43.43 C ATOM 355 ND1 HIS A 22 -20.817 -0.449 -1.990 1.00 24.11 N ATOM 356 CD2 HIS A 22 -22.569 -0.003 -3.214 1.00 64.01 C ATOM 357 CE1 HIS A 22 -21.570 0.391 -1.303 1.00 23.14 C ATOM 358 NE2 HIS A 22 -22.639 0.678 -2.024 1.00 24.35 N ATOM 0 H HIS A 22 -20.376 -3.342 -6.029 1.00 55.52 H new ATOM 0 HA HIS A 22 -21.506 -3.479 -3.352 1.00 30.34 H new ATOM 0 HB2 HIS A 22 -19.778 -1.810 -3.980 1.00 20.14 H new ATOM 0 HB3 HIS A 22 -20.851 -1.149 -5.197 1.00 20.14 H new ATOM 0 HD2 HIS A 22 -23.295 0.027 -4.013 1.00 64.01 H new ATOM 0 HE1 HIS A 22 -21.349 0.778 -0.319 1.00 23.14 H new ATOM 0 HE2 HIS A 22 -23.394 1.304 -1.742 1.00 24.35 H new ATOM 366 N VAL A 23 -23.286 -2.819 -6.001 1.00 35.35 N ATOM 367 CA VAL A 23 -24.645 -2.631 -6.495 1.00 11.41 C ATOM 368 C VAL A 23 -25.612 -3.603 -5.829 1.00 12.10 C ATOM 369 O VAL A 23 -26.793 -3.301 -5.662 1.00 34.12 O ATOM 370 CB VAL A 23 -24.718 -2.817 -8.022 1.00 44.41 C ATOM 371 CG1 VAL A 23 -24.508 -4.277 -8.393 1.00 4.21 C ATOM 372 CG2 VAL A 23 -26.047 -2.308 -8.558 1.00 13.21 C ATOM 0 H VAL A 23 -22.592 -2.986 -6.729 1.00 35.35 H new ATOM 0 HA VAL A 23 -24.933 -1.610 -6.247 1.00 11.41 H new ATOM 0 HB VAL A 23 -23.920 -2.232 -8.480 1.00 44.41 H new ATOM 0 HG11 VAL A 23 -24.563 -4.389 -9.476 1.00 4.21 H new ATOM 0 HG12 VAL A 23 -23.529 -4.604 -8.044 1.00 4.21 H new ATOM 0 HG13 VAL A 23 -25.282 -4.886 -7.926 1.00 4.21 H new ATOM 0 HG21 VAL A 23 -26.081 -2.447 -9.639 1.00 13.21 H new ATOM 0 HG22 VAL A 23 -26.863 -2.863 -8.095 1.00 13.21 H new ATOM 0 HG23 VAL A 23 -26.151 -1.248 -8.325 1.00 13.21 H new ATOM 382 N GLN A 24 -25.102 -4.770 -5.451 1.00 30.53 N ATOM 383 CA GLN A 24 -25.922 -5.788 -4.803 1.00 5.32 C ATOM 384 C GLN A 24 -25.194 -6.391 -3.606 1.00 35.14 C ATOM 385 O GLN A 24 -24.054 -6.031 -3.312 1.00 41.23 O ATOM 386 CB GLN A 24 -26.288 -6.888 -5.800 1.00 32.43 C ATOM 387 CG GLN A 24 -25.312 -8.054 -5.806 1.00 0.33 C ATOM 388 CD GLN A 24 -23.876 -7.611 -6.007 1.00 71.02 C ATOM 389 OE1 GLN A 24 -23.053 -7.702 -5.096 1.00 43.11 O ATOM 390 NE2 GLN A 24 -23.568 -7.128 -7.205 1.00 63.42 N ATOM 0 H GLN A 24 -24.126 -5.035 -5.582 1.00 30.53 H new ATOM 0 HA GLN A 24 -26.836 -5.312 -4.447 1.00 5.32 H new ATOM 0 HB2 GLN A 24 -27.285 -7.261 -5.567 1.00 32.43 H new ATOM 0 HB3 GLN A 24 -26.334 -6.459 -6.801 1.00 32.43 H new ATOM 0 HG2 GLN A 24 -25.393 -8.596 -4.863 1.00 0.33 H new ATOM 0 HG3 GLN A 24 -25.588 -8.750 -6.598 1.00 0.33 H new ATOM 0 HE21 GLN A 24 -24.282 -7.071 -7.931 1.00 63.42 H new ATOM 0 HE22 GLN A 24 -22.617 -6.814 -7.399 1.00 63.42 H new TER 399 GLN A 24