USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=2 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 Single : A 1 GLY N :NH3+ 173:sc= 0 (180deg=-0.0432) USER MOD Single : A 3 ASN : amide:sc=-0.00829 K(o=-0.0083,f=-1.5) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 HIS : no HD1:sc= -0.101 K(o=-0.1,f=-0.98) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= -0.0297 K(o=-0.03,f=-0.77) USER MOD Single : A 21 ASN : amide:sc= -0.0541 X(o=-0.054,f=-0.4) USER MOD Single : A 22 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 24 GLN :FLIP amide:sc= -0.0402 F(o=-0.93,f=-0.04) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.730 0.075 0.332 1.00 60.31 N ATOM 2 CA GLY A 1 1.533 0.077 -0.877 1.00 20.01 C ATOM 3 C GLY A 1 1.273 -1.136 -1.748 1.00 22.23 C ATOM 4 O GLY A 1 2.203 -1.716 -2.311 1.00 54.11 O ATOM 0 H1 GLY A 1 1.028 0.858 0.948 1.00 60.31 H new ATOM 0 H2 GLY A 1 -0.273 0.193 0.083 1.00 60.31 H new ATOM 0 H3 GLY A 1 0.859 -0.827 0.833 1.00 60.31 H new ATOM 0 HA2 GLY A 1 1.323 0.982 -1.447 1.00 20.01 H new ATOM 0 HA3 GLY A 1 2.589 0.108 -0.608 1.00 20.01 H new ATOM 8 N LEU A 2 0.007 -1.523 -1.858 1.00 42.00 N ATOM 9 CA LEU A 2 -0.373 -2.677 -2.666 1.00 3.04 C ATOM 10 C LEU A 2 -0.252 -2.364 -4.154 1.00 12.25 C ATOM 11 O LEU A 2 -0.979 -1.524 -4.682 1.00 14.01 O ATOM 12 CB LEU A 2 -1.804 -3.105 -2.337 1.00 70.12 C ATOM 13 CG LEU A 2 -2.277 -4.412 -2.976 1.00 11.53 C ATOM 14 CD1 LEU A 2 -1.290 -5.533 -2.691 1.00 43.34 C ATOM 15 CD2 LEU A 2 -3.665 -4.780 -2.471 1.00 42.34 C ATOM 0 H LEU A 2 -0.774 -1.055 -1.398 1.00 42.00 H new ATOM 0 HA LEU A 2 0.308 -3.495 -2.430 1.00 3.04 H new ATOM 0 HB2 LEU A 2 -1.894 -3.199 -1.255 1.00 70.12 H new ATOM 0 HB3 LEU A 2 -2.480 -2.308 -2.645 1.00 70.12 H new ATOM 0 HG LEU A 2 -2.330 -4.268 -4.055 1.00 11.53 H new ATOM 0 HD11 LEU A 2 -1.643 -6.455 -3.153 1.00 43.34 H new ATOM 0 HD12 LEU A 2 -0.314 -5.272 -3.101 1.00 43.34 H new ATOM 0 HD13 LEU A 2 -1.204 -5.677 -1.614 1.00 43.34 H new ATOM 0 HD21 LEU A 2 -3.986 -5.712 -2.936 1.00 42.34 H new ATOM 0 HD22 LEU A 2 -3.637 -4.905 -1.389 1.00 42.34 H new ATOM 0 HD23 LEU A 2 -4.367 -3.987 -2.727 1.00 42.34 H new ATOM 27 N ASN A 3 0.670 -3.047 -4.824 1.00 1.30 N ATOM 28 CA ASN A 3 0.885 -2.843 -6.252 1.00 12.50 C ATOM 29 C ASN A 3 -0.428 -2.954 -7.021 1.00 33.21 C ATOM 30 O ASN A 3 -0.683 -2.187 -7.948 1.00 55.42 O ATOM 31 CB ASN A 3 1.891 -3.862 -6.789 1.00 23.35 C ATOM 32 CG ASN A 3 3.292 -3.626 -6.258 1.00 21.54 C ATOM 33 OD1 ASN A 3 3.511 -2.753 -5.418 1.00 32.33 O ATOM 34 ND2 ASN A 3 4.249 -4.406 -6.747 1.00 21.32 N ATOM 0 H ASN A 3 1.280 -3.746 -4.401 1.00 1.30 H new ATOM 0 HA ASN A 3 1.285 -1.839 -6.394 1.00 12.50 H new ATOM 0 HB2 ASN A 3 1.567 -4.867 -6.517 1.00 23.35 H new ATOM 0 HB3 ASN A 3 1.905 -3.815 -7.878 1.00 23.35 H new ATOM 0 HD21 ASN A 3 5.211 -4.294 -6.427 1.00 21.32 H new ATOM 0 HD22 ASN A 3 4.022 -5.117 -7.442 1.00 21.32 H new ATOM 41 N ALA A 4 -1.258 -3.915 -6.628 1.00 63.40 N ATOM 42 CA ALA A 4 -2.545 -4.126 -7.278 1.00 33.11 C ATOM 43 C ALA A 4 -3.438 -2.898 -7.139 1.00 11.33 C ATOM 44 O ALA A 4 -4.075 -2.468 -8.102 1.00 3.14 O ATOM 45 CB ALA A 4 -3.236 -5.351 -6.697 1.00 25.31 C ATOM 0 H ALA A 4 -1.062 -4.560 -5.862 1.00 63.40 H new ATOM 0 HA ALA A 4 -2.364 -4.294 -8.340 1.00 33.11 H new ATOM 0 HB1 ALA A 4 -4.196 -5.496 -7.192 1.00 25.31 H new ATOM 0 HB2 ALA A 4 -2.611 -6.230 -6.853 1.00 25.31 H new ATOM 0 HB3 ALA A 4 -3.397 -5.206 -5.629 1.00 25.31 H new ATOM 51 N LEU A 5 -3.481 -2.337 -5.935 1.00 73.02 N ATOM 52 CA LEU A 5 -4.297 -1.157 -5.670 1.00 33.44 C ATOM 53 C LEU A 5 -3.817 0.033 -6.493 1.00 54.52 C ATOM 54 O LEU A 5 -4.619 0.758 -7.083 1.00 13.45 O ATOM 55 CB LEU A 5 -4.258 -0.811 -4.180 1.00 54.22 C ATOM 56 CG LEU A 5 -5.126 -1.678 -3.266 1.00 44.55 C ATOM 57 CD1 LEU A 5 -4.815 -1.391 -1.806 1.00 5.52 C ATOM 58 CD2 LEU A 5 -6.602 -1.446 -3.555 1.00 4.41 C ATOM 0 H LEU A 5 -2.961 -2.680 -5.128 1.00 73.02 H new ATOM 0 HA LEU A 5 -5.324 -1.383 -5.958 1.00 33.44 H new ATOM 0 HB2 LEU A 5 -3.225 -0.879 -3.839 1.00 54.22 H new ATOM 0 HB3 LEU A 5 -4.565 0.228 -4.061 1.00 54.22 H new ATOM 0 HG LEU A 5 -4.898 -2.725 -3.466 1.00 44.55 H new ATOM 0 HD11 LEU A 5 -5.442 -2.017 -1.171 1.00 5.52 H new ATOM 0 HD12 LEU A 5 -3.766 -1.609 -1.608 1.00 5.52 H new ATOM 0 HD13 LEU A 5 -5.014 -0.341 -1.591 1.00 5.52 H new ATOM 0 HD21 LEU A 5 -7.204 -2.071 -2.896 1.00 4.41 H new ATOM 0 HD22 LEU A 5 -6.846 -0.397 -3.384 1.00 4.41 H new ATOM 0 HD23 LEU A 5 -6.814 -1.703 -4.593 1.00 4.41 H new ATOM 70 N LYS A 6 -2.504 0.229 -6.531 1.00 63.35 N ATOM 71 CA LYS A 6 -1.915 1.329 -7.286 1.00 21.05 C ATOM 72 C LYS A 6 -2.017 1.076 -8.786 1.00 43.03 C ATOM 73 O LYS A 6 -1.999 2.011 -9.587 1.00 2.32 O ATOM 74 CB LYS A 6 -0.449 1.520 -6.888 1.00 55.21 C ATOM 75 CG LYS A 6 -0.257 2.453 -5.705 1.00 42.43 C ATOM 76 CD LYS A 6 -0.817 1.855 -4.426 1.00 10.01 C ATOM 77 CE LYS A 6 -2.197 2.410 -4.109 1.00 12.03 C ATOM 78 NZ LYS A 6 -2.126 3.591 -3.204 1.00 62.13 N ATOM 0 H LYS A 6 -1.826 -0.360 -6.047 1.00 63.35 H new ATOM 0 HA LYS A 6 -2.471 2.237 -7.051 1.00 21.05 H new ATOM 0 HB2 LYS A 6 -0.017 0.549 -6.648 1.00 55.21 H new ATOM 0 HB3 LYS A 6 0.103 1.912 -7.742 1.00 55.21 H new ATOM 0 HG2 LYS A 6 0.805 2.663 -5.575 1.00 42.43 H new ATOM 0 HG3 LYS A 6 -0.748 3.405 -5.908 1.00 42.43 H new ATOM 0 HD2 LYS A 6 -0.873 0.771 -4.524 1.00 10.01 H new ATOM 0 HD3 LYS A 6 -0.140 2.065 -3.598 1.00 10.01 H new ATOM 0 HE2 LYS A 6 -2.696 2.692 -5.036 1.00 12.03 H new ATOM 0 HE3 LYS A 6 -2.803 1.632 -3.644 1.00 12.03 H new ATOM 0 HZ1 LYS A 6 -3.087 3.940 -3.012 1.00 62.13 H new ATOM 0 HZ2 LYS A 6 -1.672 3.316 -2.309 1.00 62.13 H new ATOM 0 HZ3 LYS A 6 -1.569 4.343 -3.658 1.00 62.13 H new ATOM 92 N LYS A 7 -2.125 -0.194 -9.162 1.00 0.04 N ATOM 93 CA LYS A 7 -2.233 -0.571 -10.566 1.00 3.20 C ATOM 94 C LYS A 7 -3.643 -0.320 -11.090 1.00 50.30 C ATOM 95 O LYS A 7 -3.825 0.122 -12.225 1.00 0.13 O ATOM 96 CB LYS A 7 -1.864 -2.045 -10.750 1.00 0.34 C ATOM 97 CG LYS A 7 -0.373 -2.283 -10.914 1.00 41.31 C ATOM 98 CD LYS A 7 0.073 -2.055 -12.349 1.00 22.13 C ATOM 99 CE LYS A 7 1.581 -1.882 -12.443 1.00 4.15 C ATOM 100 NZ LYS A 7 2.286 -3.191 -12.530 1.00 74.13 N ATOM 0 H LYS A 7 -2.140 -0.980 -8.513 1.00 0.04 H new ATOM 0 HA LYS A 7 -1.537 0.045 -11.136 1.00 3.20 H new ATOM 0 HB2 LYS A 7 -2.221 -2.610 -9.889 1.00 0.34 H new ATOM 0 HB3 LYS A 7 -2.384 -2.434 -11.625 1.00 0.34 H new ATOM 0 HG2 LYS A 7 0.178 -1.617 -10.250 1.00 41.31 H new ATOM 0 HG3 LYS A 7 -0.131 -3.303 -10.614 1.00 41.31 H new ATOM 0 HD2 LYS A 7 -0.237 -2.899 -12.966 1.00 22.13 H new ATOM 0 HD3 LYS A 7 -0.422 -1.170 -12.749 1.00 22.13 H new ATOM 0 HE2 LYS A 7 1.823 -1.280 -13.319 1.00 4.15 H new ATOM 0 HE3 LYS A 7 1.939 -1.334 -11.571 1.00 4.15 H new ATOM 0 HZ1 LYS A 7 3.311 -3.030 -12.593 1.00 74.13 H new ATOM 0 HZ2 LYS A 7 2.075 -3.756 -11.682 1.00 74.13 H new ATOM 0 HZ3 LYS A 7 1.964 -3.703 -13.376 1.00 74.13 H new ATOM 114 N VAL A 8 -4.639 -0.603 -10.256 1.00 4.30 N ATOM 115 CA VAL A 8 -6.033 -0.405 -10.634 1.00 43.15 C ATOM 116 C VAL A 8 -6.499 1.007 -10.297 1.00 21.33 C ATOM 117 O VAL A 8 -7.495 1.489 -10.836 1.00 41.03 O ATOM 118 CB VAL A 8 -6.954 -1.420 -9.932 1.00 53.14 C ATOM 119 CG1 VAL A 8 -6.624 -2.837 -10.376 1.00 1.05 C ATOM 120 CG2 VAL A 8 -6.842 -1.285 -8.421 1.00 44.14 C ATOM 0 H VAL A 8 -4.506 -0.970 -9.314 1.00 4.30 H new ATOM 0 HA VAL A 8 -6.093 -0.556 -11.712 1.00 43.15 H new ATOM 0 HB VAL A 8 -7.984 -1.207 -10.217 1.00 53.14 H new ATOM 0 HG11 VAL A 8 -7.285 -3.540 -9.869 1.00 1.05 H new ATOM 0 HG12 VAL A 8 -6.761 -2.922 -11.454 1.00 1.05 H new ATOM 0 HG13 VAL A 8 -5.589 -3.066 -10.123 1.00 1.05 H new ATOM 0 HG21 VAL A 8 -7.500 -2.010 -7.941 1.00 44.14 H new ATOM 0 HG22 VAL A 8 -5.813 -1.470 -8.114 1.00 44.14 H new ATOM 0 HG23 VAL A 8 -7.133 -0.278 -8.123 1.00 44.14 H new ATOM 130 N PHE A 9 -5.772 1.665 -9.400 1.00 42.43 N ATOM 131 CA PHE A 9 -6.111 3.023 -8.989 1.00 62.14 C ATOM 132 C PHE A 9 -6.130 3.965 -10.189 1.00 55.42 C ATOM 133 O PHE A 9 -7.107 4.681 -10.413 1.00 24.40 O ATOM 134 CB PHE A 9 -5.111 3.527 -7.947 1.00 13.45 C ATOM 135 CG PHE A 9 -5.268 4.986 -7.622 1.00 61.44 C ATOM 136 CD1 PHE A 9 -4.579 5.947 -8.344 1.00 41.10 C ATOM 137 CD2 PHE A 9 -6.104 5.395 -6.597 1.00 34.14 C ATOM 138 CE1 PHE A 9 -4.721 7.289 -8.047 1.00 43.42 C ATOM 139 CE2 PHE A 9 -6.251 6.736 -6.295 1.00 45.04 C ATOM 140 CZ PHE A 9 -5.558 7.685 -7.023 1.00 34.55 C ATOM 0 H PHE A 9 -4.945 1.280 -8.944 1.00 42.43 H new ATOM 0 HA PHE A 9 -7.107 3.005 -8.548 1.00 62.14 H new ATOM 0 HB2 PHE A 9 -5.227 2.945 -7.033 1.00 13.45 H new ATOM 0 HB3 PHE A 9 -4.099 3.351 -8.311 1.00 13.45 H new ATOM 0 HD1 PHE A 9 -3.924 5.644 -9.147 1.00 41.10 H new ATOM 0 HD2 PHE A 9 -6.648 4.657 -6.026 1.00 34.14 H new ATOM 0 HE1 PHE A 9 -4.177 8.028 -8.616 1.00 43.42 H new ATOM 0 HE2 PHE A 9 -6.906 7.041 -5.492 1.00 45.04 H new ATOM 0 HZ PHE A 9 -5.671 8.734 -6.791 1.00 34.55 H new ATOM 150 N GLN A 10 -5.045 3.960 -10.956 1.00 71.23 N ATOM 151 CA GLN A 10 -4.937 4.815 -12.132 1.00 70.04 C ATOM 152 C GLN A 10 -6.149 4.646 -13.042 1.00 35.51 C ATOM 153 O GLN A 10 -6.897 5.588 -13.303 1.00 2.50 O ATOM 154 CB GLN A 10 -3.656 4.496 -12.905 1.00 72.32 C ATOM 155 CG GLN A 10 -2.526 5.477 -12.641 1.00 25.21 C ATOM 156 CD GLN A 10 -1.290 5.179 -13.467 1.00 4.31 C ATOM 157 OE1 GLN A 10 -0.267 4.740 -12.940 1.00 12.35 O ATOM 158 NE2 GLN A 10 -1.377 5.417 -14.770 1.00 51.24 N ATOM 0 H GLN A 10 -4.228 3.374 -10.784 1.00 71.23 H new ATOM 0 HA GLN A 10 -4.901 5.851 -11.794 1.00 70.04 H new ATOM 0 HB2 GLN A 10 -3.323 3.492 -12.642 1.00 72.32 H new ATOM 0 HB3 GLN A 10 -3.878 4.489 -13.972 1.00 72.32 H new ATOM 0 HG2 GLN A 10 -2.869 6.488 -12.859 1.00 25.21 H new ATOM 0 HG3 GLN A 10 -2.266 5.450 -11.583 1.00 25.21 H new ATOM 0 HE21 GLN A 10 -2.244 5.781 -15.165 1.00 51.24 H new ATOM 0 HE22 GLN A 10 -0.577 5.236 -15.376 1.00 51.24 H new ATOM 167 N PRO A 11 -6.351 3.415 -13.537 1.00 42.53 N ATOM 168 CA PRO A 11 -7.472 3.093 -14.425 1.00 42.54 C ATOM 169 C PRO A 11 -8.813 3.128 -13.701 1.00 74.04 C ATOM 170 O PRO A 11 -8.874 3.394 -12.501 1.00 15.22 O ATOM 171 CB PRO A 11 -7.154 1.672 -14.896 1.00 75.10 C ATOM 172 CG PRO A 11 -6.303 1.097 -13.818 1.00 5.15 C ATOM 173 CD PRO A 11 -5.500 2.244 -13.268 1.00 50.12 C ATOM 0 HA PRO A 11 -7.569 3.814 -15.237 1.00 42.54 H new ATOM 0 HB2 PRO A 11 -8.064 1.088 -15.036 1.00 75.10 H new ATOM 0 HB3 PRO A 11 -6.630 1.680 -15.852 1.00 75.10 H new ATOM 0 HG2 PRO A 11 -6.915 0.640 -13.040 1.00 5.15 H new ATOM 0 HG3 PRO A 11 -5.651 0.317 -14.210 1.00 5.15 H new ATOM 0 HD2 PRO A 11 -5.306 2.124 -12.202 1.00 50.12 H new ATOM 0 HD3 PRO A 11 -4.531 2.329 -13.761 1.00 50.12 H new ATOM 181 N ILE A 12 -9.885 2.857 -14.438 1.00 72.14 N ATOM 182 CA ILE A 12 -11.225 2.856 -13.865 1.00 74.41 C ATOM 183 C ILE A 12 -11.556 1.503 -13.243 1.00 3.23 C ATOM 184 O ILE A 12 -12.685 1.264 -12.814 1.00 51.20 O ATOM 185 CB ILE A 12 -12.291 3.195 -14.924 1.00 60.41 C ATOM 186 CG1 ILE A 12 -11.802 4.331 -15.825 1.00 75.43 C ATOM 187 CG2 ILE A 12 -13.604 3.571 -14.253 1.00 64.31 C ATOM 188 CD1 ILE A 12 -11.478 5.602 -15.073 1.00 22.14 C ATOM 0 H ILE A 12 -9.851 2.635 -15.433 1.00 72.14 H new ATOM 0 HA ILE A 12 -11.237 3.623 -13.090 1.00 74.41 H new ATOM 0 HB ILE A 12 -12.461 2.314 -15.542 1.00 60.41 H new ATOM 0 HG12 ILE A 12 -10.914 4.000 -16.363 1.00 75.43 H new ATOM 0 HG13 ILE A 12 -12.566 4.545 -16.572 1.00 75.43 H new ATOM 0 HG21 ILE A 12 -14.347 3.808 -15.015 1.00 64.31 H new ATOM 0 HG22 ILE A 12 -13.957 2.735 -13.649 1.00 64.31 H new ATOM 0 HG23 ILE A 12 -13.450 4.440 -13.614 1.00 64.31 H new ATOM 0 HD11 ILE A 12 -11.138 6.363 -15.775 1.00 22.14 H new ATOM 0 HD12 ILE A 12 -12.370 5.957 -14.557 1.00 22.14 H new ATOM 0 HD13 ILE A 12 -10.692 5.403 -14.344 1.00 22.14 H new ATOM 200 N HIS A 13 -10.562 0.622 -13.194 1.00 71.55 N ATOM 201 CA HIS A 13 -10.746 -0.707 -12.622 1.00 32.24 C ATOM 202 C HIS A 13 -11.298 -0.615 -11.202 1.00 63.10 C ATOM 203 O HIS A 13 -12.207 -1.356 -10.831 1.00 54.10 O ATOM 204 CB HIS A 13 -9.422 -1.472 -12.618 1.00 73.13 C ATOM 205 CG HIS A 13 -9.014 -1.969 -13.971 1.00 35.41 C ATOM 206 ND1 HIS A 13 -9.912 -2.183 -14.996 1.00 65.31 N ATOM 207 CD2 HIS A 13 -7.797 -2.293 -14.465 1.00 24.41 C ATOM 208 CE1 HIS A 13 -9.263 -2.619 -16.062 1.00 34.15 C ATOM 209 NE2 HIS A 13 -7.978 -2.694 -15.766 1.00 33.44 N ATOM 0 H HIS A 13 -9.621 0.804 -13.543 1.00 71.55 H new ATOM 0 HA HIS A 13 -11.466 -1.245 -13.239 1.00 32.24 H new ATOM 0 HB2 HIS A 13 -8.638 -0.824 -12.227 1.00 73.13 H new ATOM 0 HB3 HIS A 13 -9.504 -2.320 -11.938 1.00 73.13 H new ATOM 0 HD2 HIS A 13 -6.857 -2.245 -13.935 1.00 24.41 H new ATOM 0 HE1 HIS A 13 -9.708 -2.871 -17.013 1.00 34.15 H new ATOM 0 HE2 HIS A 13 -7.240 -3.000 -16.400 1.00 33.44 H new ATOM 217 N GLU A 14 -10.740 0.298 -10.414 1.00 3.25 N ATOM 218 CA GLU A 14 -11.175 0.485 -9.035 1.00 35.25 C ATOM 219 C GLU A 14 -12.678 0.741 -8.969 1.00 34.11 C ATOM 220 O GLU A 14 -13.388 0.132 -8.169 1.00 10.23 O ATOM 221 CB GLU A 14 -10.420 1.649 -8.391 1.00 10.24 C ATOM 222 CG GLU A 14 -10.465 2.930 -9.207 1.00 64.35 C ATOM 223 CD GLU A 14 -9.564 4.012 -8.645 1.00 43.02 C ATOM 224 OE1 GLU A 14 -9.000 3.806 -7.550 1.00 62.14 O ATOM 225 OE2 GLU A 14 -9.423 5.066 -9.301 1.00 64.50 O ATOM 0 H GLU A 14 -9.986 0.920 -10.707 1.00 3.25 H new ATOM 0 HA GLU A 14 -10.955 -0.430 -8.485 1.00 35.25 H new ATOM 0 HB2 GLU A 14 -10.840 1.842 -7.404 1.00 10.24 H new ATOM 0 HB3 GLU A 14 -9.380 1.359 -8.243 1.00 10.24 H new ATOM 0 HG2 GLU A 14 -10.169 2.713 -10.233 1.00 64.35 H new ATOM 0 HG3 GLU A 14 -11.490 3.298 -9.242 1.00 64.35 H new ATOM 232 N ALA A 15 -13.156 1.647 -9.816 1.00 61.41 N ATOM 233 CA ALA A 15 -14.574 1.983 -9.856 1.00 23.20 C ATOM 234 C ALA A 15 -15.409 0.789 -10.307 1.00 25.03 C ATOM 235 O ALA A 15 -16.493 0.543 -9.777 1.00 62.14 O ATOM 236 CB ALA A 15 -14.809 3.171 -10.777 1.00 4.35 C ATOM 0 H ALA A 15 -12.582 2.161 -10.484 1.00 61.41 H new ATOM 0 HA ALA A 15 -14.887 2.252 -8.847 1.00 23.20 H new ATOM 0 HB1 ALA A 15 -15.872 3.411 -10.797 1.00 4.35 H new ATOM 0 HB2 ALA A 15 -14.250 4.032 -10.410 1.00 4.35 H new ATOM 0 HB3 ALA A 15 -14.474 2.923 -11.784 1.00 4.35 H new ATOM 242 N ILE A 16 -14.897 0.052 -11.287 1.00 32.44 N ATOM 243 CA ILE A 16 -15.596 -1.117 -11.807 1.00 53.55 C ATOM 244 C ILE A 16 -15.843 -2.145 -10.709 1.00 12.33 C ATOM 245 O ILE A 16 -16.987 -2.420 -10.346 1.00 71.32 O ATOM 246 CB ILE A 16 -14.807 -1.782 -12.950 1.00 25.21 C ATOM 247 CG1 ILE A 16 -14.734 -0.849 -14.160 1.00 71.24 C ATOM 248 CG2 ILE A 16 -15.446 -3.108 -13.334 1.00 35.03 C ATOM 249 CD1 ILE A 16 -13.734 -1.292 -15.206 1.00 35.13 C ATOM 0 H ILE A 16 -14.002 0.243 -11.737 1.00 32.44 H new ATOM 0 HA ILE A 16 -16.553 -0.766 -12.193 1.00 53.55 H new ATOM 0 HB ILE A 16 -13.792 -1.977 -12.604 1.00 25.21 H new ATOM 0 HG12 ILE A 16 -15.721 -0.783 -14.618 1.00 71.24 H new ATOM 0 HG13 ILE A 16 -14.472 0.153 -13.820 1.00 71.24 H new ATOM 0 HG21 ILE A 16 -14.877 -3.565 -14.143 1.00 35.03 H new ATOM 0 HG22 ILE A 16 -15.449 -3.774 -12.471 1.00 35.03 H new ATOM 0 HG23 ILE A 16 -16.471 -2.936 -13.663 1.00 35.03 H new ATOM 0 HD11 ILE A 16 -13.736 -0.584 -16.034 1.00 35.13 H new ATOM 0 HD12 ILE A 16 -12.738 -1.331 -14.764 1.00 35.13 H new ATOM 0 HD13 ILE A 16 -14.006 -2.281 -15.574 1.00 35.13 H new ATOM 261 N LYS A 17 -14.762 -2.709 -10.180 1.00 54.32 N ATOM 262 CA LYS A 17 -14.859 -3.705 -9.120 1.00 15.32 C ATOM 263 C LYS A 17 -15.634 -3.155 -7.926 1.00 43.21 C ATOM 264 O LYS A 17 -16.430 -3.864 -7.309 1.00 63.23 O ATOM 265 CB LYS A 17 -13.463 -4.145 -8.676 1.00 64.11 C ATOM 266 CG LYS A 17 -12.603 -3.007 -8.155 1.00 43.53 C ATOM 267 CD LYS A 17 -12.684 -2.893 -6.642 1.00 75.02 C ATOM 268 CE LYS A 17 -11.582 -3.691 -5.963 1.00 41.21 C ATOM 269 NZ LYS A 17 -10.304 -2.929 -5.901 1.00 1.03 N ATOM 0 H LYS A 17 -13.808 -2.493 -10.469 1.00 54.32 H new ATOM 0 HA LYS A 17 -15.397 -4.567 -9.514 1.00 15.32 H new ATOM 0 HB2 LYS A 17 -13.560 -4.901 -7.897 1.00 64.11 H new ATOM 0 HB3 LYS A 17 -12.955 -4.617 -9.517 1.00 64.11 H new ATOM 0 HG2 LYS A 17 -11.567 -3.167 -8.454 1.00 43.53 H new ATOM 0 HG3 LYS A 17 -12.925 -2.070 -8.609 1.00 43.53 H new ATOM 0 HD2 LYS A 17 -12.608 -1.845 -6.351 1.00 75.02 H new ATOM 0 HD3 LYS A 17 -13.656 -3.250 -6.301 1.00 75.02 H new ATOM 0 HE2 LYS A 17 -11.896 -3.957 -4.954 1.00 41.21 H new ATOM 0 HE3 LYS A 17 -11.423 -4.624 -6.504 1.00 41.21 H new ATOM 0 HZ1 LYS A 17 -9.578 -3.507 -5.431 1.00 1.03 H new ATOM 0 HZ2 LYS A 17 -9.991 -2.697 -6.865 1.00 1.03 H new ATOM 0 HZ3 LYS A 17 -10.449 -2.051 -5.363 1.00 1.03 H new ATOM 283 N LEU A 18 -15.397 -1.887 -7.606 1.00 62.51 N ATOM 284 CA LEU A 18 -16.073 -1.242 -6.487 1.00 14.43 C ATOM 285 C LEU A 18 -17.588 -1.354 -6.628 1.00 30.24 C ATOM 286 O LEU A 18 -18.255 -1.965 -5.792 1.00 12.52 O ATOM 287 CB LEU A 18 -15.666 0.230 -6.399 1.00 41.24 C ATOM 288 CG LEU A 18 -16.564 1.126 -5.545 1.00 23.31 C ATOM 289 CD1 LEU A 18 -16.759 0.522 -4.163 1.00 2.55 C ATOM 290 CD2 LEU A 18 -15.976 2.525 -5.440 1.00 10.41 C ATOM 0 H LEU A 18 -14.742 -1.286 -8.106 1.00 62.51 H new ATOM 0 HA LEU A 18 -15.773 -1.751 -5.571 1.00 14.43 H new ATOM 0 HB2 LEU A 18 -14.652 0.283 -6.002 1.00 41.24 H new ATOM 0 HB3 LEU A 18 -15.635 0.638 -7.409 1.00 41.24 H new ATOM 0 HG LEU A 18 -17.538 1.199 -6.028 1.00 23.31 H new ATOM 0 HD11 LEU A 18 -17.401 1.173 -3.569 1.00 2.55 H new ATOM 0 HD12 LEU A 18 -17.225 -0.459 -4.257 1.00 2.55 H new ATOM 0 HD13 LEU A 18 -15.792 0.419 -3.671 1.00 2.55 H new ATOM 0 HD21 LEU A 18 -16.628 3.149 -4.829 1.00 10.41 H new ATOM 0 HD22 LEU A 18 -14.989 2.471 -4.980 1.00 10.41 H new ATOM 0 HD23 LEU A 18 -15.888 2.959 -6.436 1.00 10.41 H new ATOM 302 N ILE A 19 -18.124 -0.764 -7.691 1.00 4.23 N ATOM 303 CA ILE A 19 -19.559 -0.801 -7.942 1.00 42.05 C ATOM 304 C ILE A 19 -20.038 -2.229 -8.180 1.00 54.22 C ATOM 305 O ILE A 19 -21.175 -2.574 -7.861 1.00 54.44 O ATOM 306 CB ILE A 19 -19.940 0.066 -9.157 1.00 61.43 C ATOM 307 CG1 ILE A 19 -19.480 1.509 -8.946 1.00 3.42 C ATOM 308 CG2 ILE A 19 -21.442 0.012 -9.396 1.00 5.11 C ATOM 309 CD1 ILE A 19 -19.559 2.358 -10.196 1.00 23.04 C ATOM 0 H ILE A 19 -17.586 -0.255 -8.392 1.00 4.23 H new ATOM 0 HA ILE A 19 -20.046 -0.400 -7.053 1.00 42.05 H new ATOM 0 HB ILE A 19 -19.437 -0.330 -10.039 1.00 61.43 H new ATOM 0 HG12 ILE A 19 -20.090 1.966 -8.167 1.00 3.42 H new ATOM 0 HG13 ILE A 19 -18.452 1.505 -8.584 1.00 3.42 H new ATOM 0 HG21 ILE A 19 -21.696 0.629 -10.258 1.00 5.11 H new ATOM 0 HG22 ILE A 19 -21.743 -1.018 -9.586 1.00 5.11 H new ATOM 0 HG23 ILE A 19 -21.964 0.386 -8.515 1.00 5.11 H new ATOM 0 HD11 ILE A 19 -19.217 3.368 -9.972 1.00 23.04 H new ATOM 0 HD12 ILE A 19 -18.926 1.925 -10.971 1.00 23.04 H new ATOM 0 HD13 ILE A 19 -20.590 2.393 -10.547 1.00 23.04 H new ATOM 321 N ASN A 20 -19.162 -3.056 -8.741 1.00 51.12 N ATOM 322 CA ASN A 20 -19.496 -4.448 -9.021 1.00 4.13 C ATOM 323 C ASN A 20 -19.885 -5.182 -7.741 1.00 4.41 C ATOM 324 O ASN A 20 -20.903 -5.870 -7.693 1.00 52.23 O ATOM 325 CB ASN A 20 -18.313 -5.154 -9.687 1.00 3.51 C ATOM 326 CG ASN A 20 -18.364 -5.064 -11.200 1.00 22.31 C ATOM 327 OD1 ASN A 20 -19.031 -4.194 -11.759 1.00 42.24 O ATOM 328 ND2 ASN A 20 -17.657 -5.967 -11.870 1.00 34.41 N ATOM 0 H ASN A 20 -18.216 -2.787 -9.011 1.00 51.12 H new ATOM 0 HA ASN A 20 -20.348 -4.462 -9.700 1.00 4.13 H new ATOM 0 HB2 ASN A 20 -17.382 -4.713 -9.331 1.00 3.51 H new ATOM 0 HB3 ASN A 20 -18.304 -6.202 -9.388 1.00 3.51 H new ATOM 0 HD21 ASN A 20 -17.653 -5.957 -12.890 1.00 34.41 H new ATOM 0 HD22 ASN A 20 -17.118 -6.670 -11.365 1.00 34.41 H new ATOM 335 N ASN A 21 -19.066 -5.028 -6.705 1.00 61.32 N ATOM 336 CA ASN A 21 -19.324 -5.676 -5.424 1.00 71.13 C ATOM 337 C ASN A 21 -20.268 -4.835 -4.570 1.00 21.30 C ATOM 338 O ASN A 21 -20.948 -5.353 -3.684 1.00 31.23 O ATOM 339 CB ASN A 21 -18.011 -5.911 -4.674 1.00 55.30 C ATOM 340 CG ASN A 21 -16.901 -6.391 -5.588 1.00 42.23 C ATOM 341 OD1 ASN A 21 -15.783 -5.877 -5.547 1.00 64.44 O ATOM 342 ND2 ASN A 21 -17.205 -7.381 -6.420 1.00 13.54 N ATOM 0 H ASN A 21 -18.219 -4.461 -6.728 1.00 61.32 H new ATOM 0 HA ASN A 21 -19.799 -6.637 -5.620 1.00 71.13 H new ATOM 0 HB2 ASN A 21 -17.703 -4.985 -4.188 1.00 55.30 H new ATOM 0 HB3 ASN A 21 -18.173 -6.646 -3.886 1.00 55.30 H new ATOM 0 HD21 ASN A 21 -16.498 -7.745 -7.059 1.00 13.54 H new ATOM 0 HD22 ASN A 21 -18.145 -7.777 -6.420 1.00 13.54 H new ATOM 349 N HIS A 22 -20.304 -3.535 -4.843 1.00 54.21 N ATOM 350 CA HIS A 22 -21.166 -2.622 -4.100 1.00 42.44 C ATOM 351 C HIS A 22 -22.637 -2.926 -4.365 1.00 72.42 C ATOM 352 O HIS A 22 -23.461 -2.902 -3.451 1.00 31.52 O ATOM 353 CB HIS A 22 -20.857 -1.173 -4.480 1.00 63.20 C ATOM 354 CG HIS A 22 -21.566 -0.166 -3.628 1.00 73.22 C ATOM 355 ND1 HIS A 22 -21.052 0.312 -2.442 1.00 4.13 N ATOM 356 CD2 HIS A 22 -22.757 0.455 -3.798 1.00 21.14 C ATOM 357 CE1 HIS A 22 -21.896 1.182 -1.917 1.00 42.42 C ATOM 358 NE2 HIS A 22 -22.939 1.288 -2.721 1.00 23.41 N ATOM 0 H HIS A 22 -19.747 -3.090 -5.572 1.00 54.21 H new ATOM 0 HA HIS A 22 -20.970 -2.762 -3.037 1.00 42.44 H new ATOM 0 HB2 HIS A 22 -19.782 -1.008 -4.405 1.00 63.20 H new ATOM 0 HB3 HIS A 22 -21.132 -1.013 -5.522 1.00 63.20 H new ATOM 0 HD2 HIS A 22 -23.437 0.321 -4.626 1.00 21.14 H new ATOM 0 HE1 HIS A 22 -21.757 1.716 -0.988 1.00 42.42 H new ATOM 0 HE2 HIS A 22 -23.748 1.890 -2.567 1.00 23.41 H new ATOM 366 N VAL A 23 -22.960 -3.212 -5.623 1.00 34.24 N ATOM 367 CA VAL A 23 -24.332 -3.522 -6.008 1.00 11.12 C ATOM 368 C VAL A 23 -24.892 -4.668 -5.173 1.00 62.20 C ATOM 369 O VAL A 23 -26.103 -4.775 -4.982 1.00 22.15 O ATOM 370 CB VAL A 23 -24.426 -3.894 -7.499 1.00 63.24 C ATOM 371 CG1 VAL A 23 -23.725 -5.218 -7.764 1.00 74.15 C ATOM 372 CG2 VAL A 23 -25.880 -3.952 -7.943 1.00 64.43 C ATOM 0 H VAL A 23 -22.290 -3.235 -6.392 1.00 34.24 H new ATOM 0 HA VAL A 23 -24.922 -2.623 -5.828 1.00 11.12 H new ATOM 0 HB VAL A 23 -23.923 -3.122 -8.081 1.00 63.24 H new ATOM 0 HG11 VAL A 23 -23.802 -5.465 -8.823 1.00 74.15 H new ATOM 0 HG12 VAL A 23 -22.674 -5.135 -7.486 1.00 74.15 H new ATOM 0 HG13 VAL A 23 -24.196 -6.004 -7.173 1.00 74.15 H new ATOM 0 HG21 VAL A 23 -25.928 -4.216 -8.999 1.00 64.43 H new ATOM 0 HG22 VAL A 23 -26.410 -4.703 -7.357 1.00 64.43 H new ATOM 0 HG23 VAL A 23 -26.346 -2.978 -7.791 1.00 64.43 H new ATOM 382 N GLN A 24 -24.002 -5.522 -4.679 1.00 23.54 N ATOM 383 CA GLN A 24 -24.408 -6.662 -3.864 1.00 4.30 C ATOM 384 C GLN A 24 -24.869 -6.207 -2.483 1.00 51.34 C ATOM 385 O GLN A 24 -25.619 -6.910 -1.805 1.00 4.13 O ATOM 386 CB GLN A 24 -23.252 -7.655 -3.727 1.00 14.11 C ATOM 387 CG GLN A 24 -23.408 -8.893 -4.596 1.00 10.34 C ATOM 388 CD GLN A 24 -23.133 -8.616 -6.060 1.00 44.05 C ATOM 389 OE1 GLN A 24 -21.988 -8.004 -6.343 1.00 74.23 O flip ATOM 390 NE2 GLN A 24 -23.939 -8.948 -6.929 1.00 33.23 N flip ATOM 0 H GLN A 24 -22.996 -5.447 -4.828 1.00 23.54 H new ATOM 0 HA GLN A 24 -25.243 -7.154 -4.362 1.00 4.30 H new ATOM 0 HB2 GLN A 24 -22.320 -7.153 -3.988 1.00 14.11 H new ATOM 0 HB3 GLN A 24 -23.168 -7.961 -2.684 1.00 14.11 H new ATOM 0 HG2 GLN A 24 -22.728 -9.668 -4.243 1.00 10.34 H new ATOM 0 HG3 GLN A 24 -24.420 -9.283 -4.488 1.00 10.34 H new ATOM 0 HE21 GLN A 24 -24.807 -9.416 -6.668 1.00 33.23 H new ATOM 0 HE22 GLN A 24 -23.739 -8.755 -7.910 1.00 33.23 H new TER 399 GLN A 24