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=-0.0504) USER MOD Single : A 3 ASN : amide:sc=-0.00937 K(o=-0.0094,f=-3!) 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 HE2:sc= -0.121 K(o=-0.12,f=-2.3!) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= -0.379 K(o=-0.38,f=-2.2!) USER MOD Single : A 21 ASN : amide:sc= 0.305 X(o=0.31,f=0) USER MOD Single : A 22 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 24 GLN : amide:sc= -0.704 K(o=-0.7,f=-0.034) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.330 0.000 0.000 1.00 13.00 N ATOM 2 CA GLY A 1 2.071 0.001 -1.247 1.00 45.03 C ATOM 3 C GLY A 1 1.724 -1.181 -2.130 1.00 33.43 C ATOM 4 O GLY A 1 2.600 -1.775 -2.759 1.00 43.14 O ATOM 0 H1 GLY A 1 1.687 0.758 0.617 1.00 13.00 H new ATOM 0 H2 GLY A 1 0.321 0.159 -0.196 1.00 13.00 H new ATOM 0 H3 GLY A 1 1.450 -0.918 0.474 1.00 13.00 H new ATOM 0 HA2 GLY A 1 1.866 0.926 -1.787 1.00 45.03 H new ATOM 0 HA3 GLY A 1 3.139 -0.012 -1.031 1.00 45.03 H new ATOM 8 N LEU A 2 0.442 -1.527 -2.175 1.00 53.52 N ATOM 9 CA LEU A 2 -0.020 -2.648 -2.986 1.00 55.21 C ATOM 10 C LEU A 2 0.030 -2.303 -4.471 1.00 62.21 C ATOM 11 O LEU A 2 -0.696 -1.428 -4.940 1.00 70.13 O ATOM 12 CB LEU A 2 -1.446 -3.036 -2.589 1.00 62.33 C ATOM 13 CG LEU A 2 -1.990 -4.321 -3.216 1.00 14.54 C ATOM 14 CD1 LEU A 2 -1.025 -5.474 -2.992 1.00 73.41 C ATOM 15 CD2 LEU A 2 -3.362 -4.652 -2.646 1.00 1.14 C ATOM 0 H LEU A 2 -0.296 -1.047 -1.659 1.00 53.52 H new ATOM 0 HA LEU A 2 0.644 -3.493 -2.806 1.00 55.21 H new ATOM 0 HB2 LEU A 2 -1.485 -3.140 -1.505 1.00 62.33 H new ATOM 0 HB3 LEU A 2 -2.112 -2.215 -2.855 1.00 62.33 H new ATOM 0 HG LEU A 2 -2.093 -4.164 -4.290 1.00 14.54 H new ATOM 0 HD11 LEU A 2 -1.429 -6.380 -3.445 1.00 73.41 H new ATOM 0 HD12 LEU A 2 -0.064 -5.238 -3.448 1.00 73.41 H new ATOM 0 HD13 LEU A 2 -0.890 -5.633 -1.922 1.00 73.41 H new ATOM 0 HD21 LEU A 2 -3.734 -5.569 -3.103 1.00 1.14 H new ATOM 0 HD22 LEU A 2 -3.284 -4.790 -1.567 1.00 1.14 H new ATOM 0 HD23 LEU A 2 -4.051 -3.835 -2.859 1.00 1.14 H new ATOM 27 N ASN A 3 0.892 -2.999 -5.206 1.00 33.32 N ATOM 28 CA ASN A 3 1.036 -2.768 -6.638 1.00 71.15 C ATOM 29 C ASN A 3 -0.319 -2.821 -7.337 1.00 54.31 C ATOM 30 O ASN A 3 -0.577 -2.062 -8.271 1.00 75.32 O ATOM 31 CB ASN A 3 1.979 -3.806 -7.251 1.00 53.33 C ATOM 32 CG ASN A 3 3.398 -3.674 -6.734 1.00 42.22 C ATOM 33 OD1 ASN A 3 3.631 -3.651 -5.526 1.00 32.15 O ATOM 34 ND2 ASN A 3 4.356 -3.586 -7.650 1.00 54.33 N ATOM 0 H ASN A 3 1.501 -3.727 -4.833 1.00 33.32 H new ATOM 0 HA ASN A 3 1.459 -1.773 -6.779 1.00 71.15 H new ATOM 0 HB2 ASN A 3 1.606 -4.806 -7.031 1.00 53.33 H new ATOM 0 HB3 ASN A 3 1.979 -3.698 -8.336 1.00 53.33 H new ATOM 0 HD21 ASN A 3 5.330 -3.495 -7.362 1.00 54.33 H new ATOM 0 HD22 ASN A 3 4.117 -3.609 -8.641 1.00 54.33 H new ATOM 41 N ALA A 4 -1.182 -3.721 -6.877 1.00 23.22 N ATOM 42 CA ALA A 4 -2.511 -3.871 -7.455 1.00 72.21 C ATOM 43 C ALA A 4 -3.351 -2.618 -7.234 1.00 1.43 C ATOM 44 O ALA A 4 -4.028 -2.142 -8.146 1.00 72.41 O ATOM 45 CB ALA A 4 -3.209 -5.087 -6.865 1.00 34.50 C ATOM 0 H ALA A 4 -0.984 -4.358 -6.105 1.00 23.22 H new ATOM 0 HA ALA A 4 -2.398 -4.016 -8.529 1.00 72.21 H new ATOM 0 HB1 ALA A 4 -4.201 -5.187 -7.306 1.00 34.50 H new ATOM 0 HB2 ALA A 4 -2.625 -5.982 -7.080 1.00 34.50 H new ATOM 0 HB3 ALA A 4 -3.302 -4.965 -5.786 1.00 34.50 H new ATOM 51 N LEU A 5 -3.303 -2.087 -6.017 1.00 1.40 N ATOM 52 CA LEU A 5 -4.060 -0.887 -5.675 1.00 72.51 C ATOM 53 C LEU A 5 -3.575 0.312 -6.483 1.00 24.12 C ATOM 54 O LEU A 5 -4.374 1.119 -6.958 1.00 62.34 O ATOM 55 CB LEU A 5 -3.938 -0.593 -4.179 1.00 51.51 C ATOM 56 CG LEU A 5 -4.747 -1.497 -3.249 1.00 11.35 C ATOM 57 CD1 LEU A 5 -4.297 -1.319 -1.807 1.00 3.41 C ATOM 58 CD2 LEU A 5 -6.235 -1.207 -3.384 1.00 42.01 C ATOM 0 H LEU A 5 -2.748 -2.468 -5.251 1.00 1.40 H new ATOM 0 HA LEU A 5 -5.107 -1.065 -5.919 1.00 72.51 H new ATOM 0 HB2 LEU A 5 -2.887 -0.666 -3.899 1.00 51.51 H new ATOM 0 HB3 LEU A 5 -4.243 0.439 -4.006 1.00 51.51 H new ATOM 0 HG LEU A 5 -4.571 -2.533 -3.538 1.00 11.35 H new ATOM 0 HD11 LEU A 5 -4.884 -1.970 -1.160 1.00 3.41 H new ATOM 0 HD12 LEU A 5 -3.242 -1.577 -1.721 1.00 3.41 H new ATOM 0 HD13 LEU A 5 -4.442 -0.282 -1.506 1.00 3.41 H new ATOM 0 HD21 LEU A 5 -6.795 -1.860 -2.715 1.00 42.01 H new ATOM 0 HD22 LEU A 5 -6.428 -0.167 -3.122 1.00 42.01 H new ATOM 0 HD23 LEU A 5 -6.549 -1.386 -4.412 1.00 42.01 H new ATOM 70 N LYS A 6 -2.259 0.422 -6.636 1.00 54.01 N ATOM 71 CA LYS A 6 -1.666 1.520 -7.389 1.00 43.33 C ATOM 72 C LYS A 6 -1.853 1.315 -8.889 1.00 44.12 C ATOM 73 O LYS A 6 -1.872 2.275 -9.660 1.00 72.11 O ATOM 74 CB LYS A 6 -0.176 1.643 -7.062 1.00 42.44 C ATOM 75 CG LYS A 6 0.115 1.731 -5.574 1.00 42.22 C ATOM 76 CD LYS A 6 -0.636 2.882 -4.926 1.00 35.30 C ATOM 77 CE LYS A 6 -0.011 3.278 -3.598 1.00 4.33 C ATOM 78 NZ LYS A 6 -0.846 4.269 -2.865 1.00 12.43 N ATOM 0 H LYS A 6 -1.583 -0.236 -6.248 1.00 54.01 H new ATOM 0 HA LYS A 6 -2.173 2.441 -7.100 1.00 43.33 H new ATOM 0 HB2 LYS A 6 0.350 0.783 -7.476 1.00 42.44 H new ATOM 0 HB3 LYS A 6 0.224 2.529 -7.555 1.00 42.44 H new ATOM 0 HG2 LYS A 6 -0.166 0.795 -5.091 1.00 42.22 H new ATOM 0 HG3 LYS A 6 1.186 1.861 -5.419 1.00 42.22 H new ATOM 0 HD2 LYS A 6 -0.639 3.740 -5.598 1.00 35.30 H new ATOM 0 HD3 LYS A 6 -1.676 2.597 -4.769 1.00 35.30 H new ATOM 0 HE2 LYS A 6 0.124 2.390 -2.981 1.00 4.33 H new ATOM 0 HE3 LYS A 6 0.980 3.697 -3.774 1.00 4.33 H new ATOM 0 HZ1 LYS A 6 -0.385 4.513 -1.965 1.00 12.43 H new ATOM 0 HZ2 LYS A 6 -0.954 5.127 -3.443 1.00 12.43 H new ATOM 0 HZ3 LYS A 6 -1.783 3.860 -2.674 1.00 12.43 H new ATOM 92 N LYS A 7 -1.991 0.058 -9.297 1.00 12.11 N ATOM 93 CA LYS A 7 -2.180 -0.274 -10.704 1.00 44.12 C ATOM 94 C LYS A 7 -3.638 -0.096 -11.115 1.00 2.43 C ATOM 95 O LYS A 7 -3.936 0.187 -12.275 1.00 54.21 O ATOM 96 CB LYS A 7 -1.735 -1.713 -10.974 1.00 31.22 C ATOM 97 CG LYS A 7 -0.256 -1.843 -11.293 1.00 22.34 C ATOM 98 CD LYS A 7 0.058 -3.177 -11.950 1.00 12.11 C ATOM 99 CE LYS A 7 1.527 -3.279 -12.330 1.00 21.34 C ATOM 100 NZ LYS A 7 1.798 -4.469 -13.183 1.00 32.30 N ATOM 0 H LYS A 7 -1.975 -0.748 -8.672 1.00 12.11 H new ATOM 0 HA LYS A 7 -1.569 0.406 -11.297 1.00 44.12 H new ATOM 0 HB2 LYS A 7 -1.965 -2.325 -10.102 1.00 31.22 H new ATOM 0 HB3 LYS A 7 -2.314 -2.113 -11.806 1.00 31.22 H new ATOM 0 HG2 LYS A 7 0.047 -1.031 -11.954 1.00 22.34 H new ATOM 0 HG3 LYS A 7 0.325 -1.742 -10.376 1.00 22.34 H new ATOM 0 HD2 LYS A 7 -0.200 -3.989 -11.270 1.00 12.11 H new ATOM 0 HD3 LYS A 7 -0.559 -3.299 -12.840 1.00 12.11 H new ATOM 0 HE2 LYS A 7 1.828 -2.376 -12.860 1.00 21.34 H new ATOM 0 HE3 LYS A 7 2.133 -3.335 -11.426 1.00 21.34 H new ATOM 0 HZ1 LYS A 7 2.810 -4.503 -13.420 1.00 32.30 H new ATOM 0 HZ2 LYS A 7 1.534 -5.333 -12.668 1.00 32.30 H new ATOM 0 HZ3 LYS A 7 1.239 -4.404 -14.058 1.00 32.30 H new ATOM 114 N VAL A 8 -4.543 -0.261 -10.155 1.00 64.41 N ATOM 115 CA VAL A 8 -5.970 -0.116 -10.417 1.00 24.25 C ATOM 116 C VAL A 8 -6.451 1.288 -10.071 1.00 15.31 C ATOM 117 O VAL A 8 -7.478 1.746 -10.574 1.00 60.51 O ATOM 118 CB VAL A 8 -6.794 -1.142 -9.616 1.00 12.52 C ATOM 119 CG1 VAL A 8 -6.369 -2.559 -9.966 1.00 22.32 C ATOM 120 CG2 VAL A 8 -6.654 -0.887 -8.122 1.00 72.55 C ATOM 0 H VAL A 8 -4.313 -0.495 -9.189 1.00 64.41 H new ATOM 0 HA VAL A 8 -6.117 -0.295 -11.482 1.00 24.25 H new ATOM 0 HB VAL A 8 -7.844 -1.028 -9.884 1.00 12.52 H new ATOM 0 HG11 VAL A 8 -6.962 -3.269 -9.390 1.00 22.32 H new ATOM 0 HG12 VAL A 8 -6.526 -2.734 -11.030 1.00 22.32 H new ATOM 0 HG13 VAL A 8 -5.313 -2.691 -9.729 1.00 22.32 H new ATOM 0 HG21 VAL A 8 -7.242 -1.621 -7.571 1.00 72.55 H new ATOM 0 HG22 VAL A 8 -5.606 -0.973 -7.835 1.00 72.55 H new ATOM 0 HG23 VAL A 8 -7.013 0.115 -7.889 1.00 72.55 H new ATOM 130 N PHE A 9 -5.703 1.969 -9.209 1.00 15.10 N ATOM 131 CA PHE A 9 -6.054 3.323 -8.795 1.00 33.40 C ATOM 132 C PHE A 9 -6.088 4.267 -9.993 1.00 64.54 C ATOM 133 O PHE A 9 -7.076 4.964 -10.219 1.00 1.21 O ATOM 134 CB PHE A 9 -5.056 3.836 -7.755 1.00 61.41 C ATOM 135 CG PHE A 9 -5.231 5.290 -7.422 1.00 71.41 C ATOM 136 CD1 PHE A 9 -4.581 6.266 -8.159 1.00 44.11 C ATOM 137 CD2 PHE A 9 -6.046 5.680 -6.372 1.00 2.05 C ATOM 138 CE1 PHE A 9 -4.740 7.605 -7.856 1.00 0.14 C ATOM 139 CE2 PHE A 9 -6.209 7.017 -6.064 1.00 13.44 C ATOM 140 CZ PHE A 9 -5.555 7.981 -6.806 1.00 4.03 C ATOM 0 H PHE A 9 -4.850 1.606 -8.784 1.00 15.10 H new ATOM 0 HA PHE A 9 -7.049 3.293 -8.350 1.00 33.40 H new ATOM 0 HB2 PHE A 9 -5.159 3.248 -6.843 1.00 61.41 H new ATOM 0 HB3 PHE A 9 -4.043 3.676 -8.125 1.00 61.41 H new ATOM 0 HD1 PHE A 9 -3.942 5.977 -8.980 1.00 44.11 H new ATOM 0 HD2 PHE A 9 -6.560 4.931 -5.788 1.00 2.05 H new ATOM 0 HE1 PHE A 9 -4.228 8.356 -8.439 1.00 0.14 H new ATOM 0 HE2 PHE A 9 -6.848 7.308 -5.243 1.00 13.44 H new ATOM 0 HZ PHE A 9 -5.681 9.026 -6.566 1.00 4.03 H new ATOM 150 N GLN A 10 -5.000 4.282 -10.757 1.00 71.14 N ATOM 151 CA GLN A 10 -4.904 5.141 -11.932 1.00 33.32 C ATOM 152 C GLN A 10 -6.111 4.950 -12.845 1.00 45.34 C ATOM 153 O GLN A 10 -6.874 5.880 -13.107 1.00 73.45 O ATOM 154 CB GLN A 10 -3.615 4.846 -12.701 1.00 53.42 C ATOM 155 CG GLN A 10 -2.504 5.847 -12.431 1.00 44.42 C ATOM 156 CD GLN A 10 -1.230 5.523 -13.186 1.00 62.43 C ATOM 157 OE1 GLN A 10 -0.327 4.877 -12.654 1.00 64.41 O ATOM 158 NE2 GLN A 10 -1.151 5.970 -14.434 1.00 65.31 N ATOM 0 H GLN A 10 -4.174 3.710 -10.584 1.00 71.14 H new ATOM 0 HA GLN A 10 -4.888 6.177 -11.594 1.00 33.32 H new ATOM 0 HB2 GLN A 10 -3.265 3.848 -12.438 1.00 53.42 H new ATOM 0 HB3 GLN A 10 -3.833 4.837 -13.769 1.00 53.42 H new ATOM 0 HG2 GLN A 10 -2.843 6.845 -12.710 1.00 44.42 H new ATOM 0 HG3 GLN A 10 -2.292 5.870 -11.362 1.00 44.42 H new ATOM 0 HE21 GLN A 10 -1.924 6.502 -14.835 1.00 65.31 H new ATOM 0 HE22 GLN A 10 -0.318 5.782 -14.991 1.00 65.31 H new ATOM 167 N PRO A 11 -6.288 3.717 -13.343 1.00 44.42 N ATOM 168 CA PRO A 11 -7.400 3.376 -14.235 1.00 43.13 C ATOM 169 C PRO A 11 -8.744 3.385 -13.515 1.00 61.25 C ATOM 170 O PRO A 11 -8.809 3.608 -12.306 1.00 74.32 O ATOM 171 CB PRO A 11 -7.055 1.961 -14.707 1.00 3.31 C ATOM 172 CG PRO A 11 -6.196 1.401 -13.626 1.00 64.25 C ATOM 173 CD PRO A 11 -5.416 2.562 -13.073 1.00 72.41 C ATOM 0 HA PRO A 11 -7.508 4.096 -15.046 1.00 43.13 H new ATOM 0 HB2 PRO A 11 -7.954 1.361 -14.850 1.00 3.31 H new ATOM 0 HB3 PRO A 11 -6.529 1.979 -15.662 1.00 3.31 H new ATOM 0 HG2 PRO A 11 -6.801 0.933 -12.850 1.00 64.25 H new ATOM 0 HG3 PRO A 11 -5.528 0.633 -14.017 1.00 64.25 H new ATOM 0 HD2 PRO A 11 -5.223 2.445 -12.007 1.00 72.41 H new ATOM 0 HD3 PRO A 11 -4.448 2.666 -13.563 1.00 72.41 H new ATOM 181 N ILE A 12 -9.813 3.141 -14.266 1.00 30.44 N ATOM 182 CA ILE A 12 -11.155 3.119 -13.698 1.00 33.13 C ATOM 183 C ILE A 12 -11.490 1.744 -13.130 1.00 23.23 C ATOM 184 O ILE A 12 -12.626 1.484 -12.731 1.00 4.30 O ATOM 185 CB ILE A 12 -12.217 3.501 -14.747 1.00 25.45 C ATOM 186 CG1 ILE A 12 -12.110 2.585 -15.968 1.00 14.21 C ATOM 187 CG2 ILE A 12 -12.058 4.958 -15.154 1.00 60.34 C ATOM 188 CD1 ILE A 12 -13.451 2.211 -16.561 1.00 43.32 C ATOM 0 H ILE A 12 -9.776 2.956 -15.268 1.00 30.44 H new ATOM 0 HA ILE A 12 -11.169 3.855 -12.894 1.00 33.13 H new ATOM 0 HB ILE A 12 -13.206 3.374 -14.307 1.00 25.45 H new ATOM 0 HG12 ILE A 12 -11.509 3.079 -16.731 1.00 14.21 H new ATOM 0 HG13 ILE A 12 -11.580 1.675 -15.685 1.00 14.21 H new ATOM 0 HG21 ILE A 12 -12.815 5.213 -15.895 1.00 60.34 H new ATOM 0 HG22 ILE A 12 -12.178 5.596 -14.278 1.00 60.34 H new ATOM 0 HG23 ILE A 12 -11.067 5.111 -15.580 1.00 60.34 H new ATOM 0 HD11 ILE A 12 -13.299 1.561 -17.423 1.00 43.32 H new ATOM 0 HD12 ILE A 12 -14.047 1.689 -15.813 1.00 43.32 H new ATOM 0 HD13 ILE A 12 -13.974 3.114 -16.876 1.00 43.32 H new ATOM 200 N HIS A 13 -10.492 0.866 -13.094 1.00 74.30 N ATOM 201 CA HIS A 13 -10.680 -0.483 -12.572 1.00 22.30 C ATOM 202 C HIS A 13 -11.255 -0.444 -11.159 1.00 71.24 C ATOM 203 O HIS A 13 -12.175 -1.194 -10.834 1.00 1.45 O ATOM 204 CB HIS A 13 -9.353 -1.243 -12.574 1.00 3.42 C ATOM 205 CG HIS A 13 -9.513 -2.730 -12.494 1.00 52.52 C ATOM 206 ND1 HIS A 13 -10.437 -3.344 -11.676 1.00 33.02 N ATOM 207 CD2 HIS A 13 -8.862 -3.726 -13.138 1.00 62.03 C ATOM 208 CE1 HIS A 13 -10.346 -4.654 -11.819 1.00 32.25 C ATOM 209 NE2 HIS A 13 -9.398 -4.912 -12.701 1.00 22.21 N ATOM 0 H HIS A 13 -9.546 1.064 -13.420 1.00 74.30 H new ATOM 0 HA HIS A 13 -11.388 -1.001 -13.219 1.00 22.30 H new ATOM 0 HB2 HIS A 13 -8.803 -0.994 -13.481 1.00 3.42 H new ATOM 0 HB3 HIS A 13 -8.749 -0.905 -11.732 1.00 3.42 H new ATOM 0 HD1 HIS A 13 -11.089 -2.862 -11.057 1.00 33.02 H new ATOM 0 HD2 HIS A 13 -8.068 -3.610 -13.861 1.00 62.03 H new ATOM 0 HE1 HIS A 13 -10.945 -5.389 -11.302 1.00 32.25 H new ATOM 217 N GLU A 14 -10.706 0.434 -10.326 1.00 50.00 N ATOM 218 CA GLU A 14 -11.165 0.569 -8.948 1.00 65.43 C ATOM 219 C GLU A 14 -12.667 0.829 -8.898 1.00 53.10 C ATOM 220 O GLU A 14 -13.393 0.194 -8.133 1.00 4.41 O ATOM 221 CB GLU A 14 -10.415 1.703 -8.247 1.00 13.34 C ATOM 222 CG GLU A 14 -10.443 3.016 -9.012 1.00 64.51 C ATOM 223 CD GLU A 14 -9.542 4.069 -8.397 1.00 64.40 C ATOM 224 OE1 GLU A 14 -9.007 3.821 -7.296 1.00 0.23 O ATOM 225 OE2 GLU A 14 -9.371 5.140 -9.016 1.00 71.51 O ATOM 0 H GLU A 14 -9.944 1.062 -10.581 1.00 50.00 H new ATOM 0 HA GLU A 14 -10.959 -0.367 -8.429 1.00 65.43 H new ATOM 0 HB2 GLU A 14 -10.849 1.858 -7.259 1.00 13.34 H new ATOM 0 HB3 GLU A 14 -9.378 1.402 -8.096 1.00 13.34 H new ATOM 0 HG2 GLU A 14 -10.137 2.838 -10.043 1.00 64.51 H new ATOM 0 HG3 GLU A 14 -11.466 3.392 -9.044 1.00 64.51 H new ATOM 232 N ALA A 15 -13.127 1.768 -9.719 1.00 21.12 N ATOM 233 CA ALA A 15 -14.542 2.112 -9.769 1.00 74.15 C ATOM 234 C ALA A 15 -15.378 0.930 -10.249 1.00 62.12 C ATOM 235 O ALA A 15 -16.438 0.640 -9.693 1.00 5.52 O ATOM 236 CB ALA A 15 -14.761 3.316 -10.673 1.00 43.42 C ATOM 0 H ALA A 15 -12.540 2.304 -10.358 1.00 21.12 H new ATOM 0 HA ALA A 15 -14.864 2.366 -8.759 1.00 74.15 H new ATOM 0 HB1 ALA A 15 -15.823 3.562 -10.701 1.00 43.42 H new ATOM 0 HB2 ALA A 15 -14.201 4.168 -10.286 1.00 43.42 H new ATOM 0 HB3 ALA A 15 -14.416 3.082 -11.680 1.00 43.42 H new ATOM 242 N ILE A 16 -14.895 0.251 -11.284 1.00 43.34 N ATOM 243 CA ILE A 16 -15.598 -0.899 -11.838 1.00 24.41 C ATOM 244 C ILE A 16 -15.836 -1.963 -10.772 1.00 30.14 C ATOM 245 O ILE A 16 -16.977 -2.249 -10.408 1.00 70.10 O ATOM 246 CB ILE A 16 -14.816 -1.527 -13.007 1.00 74.14 C ATOM 247 CG1 ILE A 16 -14.744 -0.551 -14.183 1.00 51.23 C ATOM 248 CG2 ILE A 16 -15.465 -2.835 -13.437 1.00 11.44 C ATOM 249 CD1 ILE A 16 -13.425 -0.591 -14.922 1.00 5.12 C ATOM 0 H ILE A 16 -14.019 0.478 -11.756 1.00 43.34 H new ATOM 0 HA ILE A 16 -16.557 -0.535 -12.206 1.00 24.41 H new ATOM 0 HB ILE A 16 -13.801 -1.740 -12.673 1.00 74.14 H new ATOM 0 HG12 ILE A 16 -15.550 -0.777 -14.882 1.00 51.23 H new ATOM 0 HG13 ILE A 16 -14.915 0.461 -13.816 1.00 51.23 H new ATOM 0 HG21 ILE A 16 -14.901 -3.266 -14.264 1.00 11.44 H new ATOM 0 HG22 ILE A 16 -15.470 -3.532 -12.599 1.00 11.44 H new ATOM 0 HG23 ILE A 16 -16.490 -2.645 -13.757 1.00 11.44 H new ATOM 0 HD11 ILE A 16 -13.446 0.126 -15.742 1.00 5.12 H new ATOM 0 HD12 ILE A 16 -12.616 -0.336 -14.237 1.00 5.12 H new ATOM 0 HD13 ILE A 16 -13.261 -1.593 -15.320 1.00 5.12 H new ATOM 261 N LYS A 17 -14.751 -2.545 -10.272 1.00 33.52 N ATOM 262 CA LYS A 17 -14.840 -3.576 -9.244 1.00 53.11 C ATOM 263 C LYS A 17 -15.629 -3.075 -8.038 1.00 44.11 C ATOM 264 O LYS A 17 -16.416 -3.815 -7.447 1.00 22.30 O ATOM 265 CB LYS A 17 -13.440 -4.011 -8.806 1.00 41.04 C ATOM 266 CG LYS A 17 -13.442 -4.982 -7.639 1.00 21.23 C ATOM 267 CD LYS A 17 -12.866 -4.347 -6.384 1.00 54.00 C ATOM 268 CE LYS A 17 -13.665 -4.731 -5.148 1.00 73.40 C ATOM 269 NZ LYS A 17 -13.254 -6.059 -4.612 1.00 51.35 N ATOM 0 H LYS A 17 -13.799 -2.320 -10.562 1.00 33.52 H new ATOM 0 HA LYS A 17 -15.364 -4.433 -9.668 1.00 53.11 H new ATOM 0 HB2 LYS A 17 -12.931 -4.474 -9.652 1.00 41.04 H new ATOM 0 HB3 LYS A 17 -12.863 -3.128 -8.532 1.00 41.04 H new ATOM 0 HG2 LYS A 17 -14.461 -5.316 -7.444 1.00 21.23 H new ATOM 0 HG3 LYS A 17 -12.861 -5.867 -7.900 1.00 21.23 H new ATOM 0 HD2 LYS A 17 -11.829 -4.659 -6.260 1.00 54.00 H new ATOM 0 HD3 LYS A 17 -12.861 -3.262 -6.493 1.00 54.00 H new ATOM 0 HE2 LYS A 17 -13.530 -3.971 -4.378 1.00 73.40 H new ATOM 0 HE3 LYS A 17 -14.727 -4.751 -5.394 1.00 73.40 H new ATOM 0 HZ1 LYS A 17 -13.822 -6.284 -3.770 1.00 51.35 H new ATOM 0 HZ2 LYS A 17 -13.406 -6.788 -5.338 1.00 51.35 H new ATOM 0 HZ3 LYS A 17 -12.247 -6.032 -4.353 1.00 51.35 H new ATOM 283 N LEU A 18 -15.413 -1.814 -7.679 1.00 35.21 N ATOM 284 CA LEU A 18 -16.105 -1.213 -6.544 1.00 34.53 C ATOM 285 C LEU A 18 -17.618 -1.321 -6.709 1.00 21.32 C ATOM 286 O LEU A 18 -18.275 -2.094 -6.010 1.00 42.32 O ATOM 287 CB LEU A 18 -15.701 0.254 -6.393 1.00 23.10 C ATOM 288 CG LEU A 18 -16.619 1.118 -5.528 1.00 52.24 C ATOM 289 CD1 LEU A 18 -16.855 0.461 -4.178 1.00 32.53 C ATOM 290 CD2 LEU A 18 -16.030 2.510 -5.350 1.00 71.15 C ATOM 0 H LEU A 18 -14.765 -1.188 -8.157 1.00 35.21 H new ATOM 0 HA LEU A 18 -15.816 -1.757 -5.645 1.00 34.53 H new ATOM 0 HB2 LEU A 18 -14.697 0.292 -5.971 1.00 23.10 H new ATOM 0 HB3 LEU A 18 -15.647 0.699 -7.387 1.00 23.10 H new ATOM 0 HG LEU A 18 -17.579 1.214 -6.035 1.00 52.24 H new ATOM 0 HD11 LEU A 18 -17.511 1.091 -3.577 1.00 32.53 H new ATOM 0 HD12 LEU A 18 -17.321 -0.513 -4.324 1.00 32.53 H new ATOM 0 HD13 LEU A 18 -15.902 0.334 -3.664 1.00 32.53 H new ATOM 0 HD21 LEU A 18 -16.697 3.111 -4.732 1.00 71.15 H new ATOM 0 HD22 LEU A 18 -15.056 2.434 -4.866 1.00 71.15 H new ATOM 0 HD23 LEU A 18 -15.914 2.983 -6.325 1.00 71.15 H new ATOM 302 N ILE A 19 -18.163 -0.544 -7.638 1.00 53.21 N ATOM 303 CA ILE A 19 -19.598 -0.555 -7.897 1.00 3.30 C ATOM 304 C ILE A 19 -20.083 -1.958 -8.244 1.00 41.15 C ATOM 305 O ILE A 19 -21.240 -2.302 -8.008 1.00 11.24 O ATOM 306 CB ILE A 19 -19.970 0.404 -9.044 1.00 31.34 C ATOM 307 CG1 ILE A 19 -21.490 0.559 -9.134 1.00 44.41 C ATOM 308 CG2 ILE A 19 -19.405 -0.103 -10.362 1.00 44.30 C ATOM 309 CD1 ILE A 19 -21.932 1.597 -10.142 1.00 63.23 C ATOM 0 H ILE A 19 -17.633 0.101 -8.224 1.00 53.21 H new ATOM 0 HA ILE A 19 -20.087 -0.221 -6.982 1.00 3.30 H new ATOM 0 HB ILE A 19 -19.535 1.382 -8.837 1.00 31.34 H new ATOM 0 HG12 ILE A 19 -21.930 -0.403 -9.398 1.00 44.41 H new ATOM 0 HG13 ILE A 19 -21.879 0.829 -8.152 1.00 44.41 H new ATOM 0 HG21 ILE A 19 -19.676 0.585 -11.163 1.00 44.30 H new ATOM 0 HG22 ILE A 19 -18.319 -0.168 -10.291 1.00 44.30 H new ATOM 0 HG23 ILE A 19 -19.814 -1.090 -10.578 1.00 44.30 H new ATOM 0 HD11 ILE A 19 -23.020 1.654 -10.153 1.00 63.23 H new ATOM 0 HD12 ILE A 19 -21.521 2.569 -9.868 1.00 63.23 H new ATOM 0 HD13 ILE A 19 -21.574 1.318 -11.133 1.00 63.23 H new ATOM 321 N ASN A 20 -19.189 -2.765 -8.806 1.00 62.13 N ATOM 322 CA ASN A 20 -19.525 -4.133 -9.186 1.00 14.55 C ATOM 323 C ASN A 20 -19.900 -4.960 -7.960 1.00 24.51 C ATOM 324 O ASN A 20 -20.906 -5.667 -7.960 1.00 34.42 O ATOM 325 CB ASN A 20 -18.350 -4.785 -9.916 1.00 73.24 C ATOM 326 CG ASN A 20 -18.430 -4.600 -11.419 1.00 63.45 C ATOM 327 OD1 ASN A 20 -19.328 -3.928 -11.927 1.00 22.32 O ATOM 328 ND2 ASN A 20 -17.488 -5.198 -12.139 1.00 65.25 N ATOM 0 H ASN A 20 -18.226 -2.496 -9.008 1.00 62.13 H new ATOM 0 HA ASN A 20 -20.384 -4.098 -9.856 1.00 14.55 H new ATOM 0 HB2 ASN A 20 -17.416 -4.359 -9.549 1.00 73.24 H new ATOM 0 HB3 ASN A 20 -18.327 -5.850 -9.684 1.00 73.24 H new ATOM 0 HD21 ASN A 20 -17.490 -5.110 -13.155 1.00 65.25 H new ATOM 0 HD22 ASN A 20 -16.763 -5.745 -11.676 1.00 65.25 H new ATOM 335 N ASN A 21 -19.082 -4.866 -6.917 1.00 25.33 N ATOM 336 CA ASN A 21 -19.326 -5.606 -5.684 1.00 74.41 C ATOM 337 C ASN A 21 -20.282 -4.843 -4.772 1.00 23.02 C ATOM 338 O ASN A 21 -20.895 -5.421 -3.874 1.00 24.04 O ATOM 339 CB ASN A 21 -18.008 -5.872 -4.954 1.00 14.34 C ATOM 340 CG ASN A 21 -17.239 -7.033 -5.553 1.00 21.13 C ATOM 341 OD1 ASN A 21 -17.211 -8.129 -4.992 1.00 40.22 O ATOM 342 ND2 ASN A 21 -16.609 -6.797 -6.698 1.00 32.41 N ATOM 0 H ASN A 21 -18.244 -4.285 -6.901 1.00 25.33 H new ATOM 0 HA ASN A 21 -19.786 -6.559 -5.946 1.00 74.41 H new ATOM 0 HB2 ASN A 21 -17.390 -4.975 -4.987 1.00 14.34 H new ATOM 0 HB3 ASN A 21 -18.213 -6.079 -3.904 1.00 14.34 H new ATOM 0 HD21 ASN A 21 -16.074 -7.540 -7.148 1.00 32.41 H new ATOM 0 HD22 ASN A 21 -16.660 -5.873 -7.127 1.00 32.41 H new ATOM 349 N HIS A 22 -20.404 -3.541 -5.009 1.00 1.20 N ATOM 350 CA HIS A 22 -21.286 -2.698 -4.210 1.00 3.44 C ATOM 351 C HIS A 22 -22.748 -2.945 -4.570 1.00 25.02 C ATOM 352 O HIS A 22 -23.618 -2.961 -3.699 1.00 40.14 O ATOM 353 CB HIS A 22 -20.940 -1.222 -4.416 1.00 33.55 C ATOM 354 CG HIS A 22 -21.719 -0.296 -3.533 1.00 60.11 C ATOM 355 ND1 HIS A 22 -21.279 0.107 -2.290 1.00 64.30 N ATOM 356 CD2 HIS A 22 -22.915 0.308 -3.721 1.00 14.32 C ATOM 357 CE1 HIS A 22 -22.171 0.917 -1.751 1.00 13.54 C ATOM 358 NE2 HIS A 22 -23.174 1.057 -2.599 1.00 31.32 N ATOM 0 H HIS A 22 -19.903 -3.047 -5.748 1.00 1.20 H new ATOM 0 HA HIS A 22 -21.141 -2.955 -3.161 1.00 3.44 H new ATOM 0 HB2 HIS A 22 -19.876 -1.077 -4.231 1.00 33.55 H new ATOM 0 HB3 HIS A 22 -21.122 -0.956 -5.457 1.00 33.55 H new ATOM 0 HD2 HIS A 22 -23.548 0.218 -4.591 1.00 14.32 H new ATOM 0 HE1 HIS A 22 -22.094 1.386 -0.781 1.00 13.54 H new ATOM 0 HE2 HIS A 22 -24.005 1.628 -2.446 1.00 31.32 H new ATOM 366 N VAL A 23 -23.010 -3.137 -5.859 1.00 31.03 N ATOM 367 CA VAL A 23 -24.366 -3.384 -6.334 1.00 52.11 C ATOM 368 C VAL A 23 -24.995 -4.569 -5.610 1.00 14.44 C ATOM 369 O VAL A 23 -26.216 -4.648 -5.474 1.00 61.14 O ATOM 370 CB VAL A 23 -24.389 -3.653 -7.851 1.00 11.44 C ATOM 371 CG1 VAL A 23 -23.711 -4.976 -8.169 1.00 22.32 C ATOM 372 CG2 VAL A 23 -25.818 -3.637 -8.372 1.00 61.34 C ATOM 0 H VAL A 23 -22.301 -3.126 -6.593 1.00 31.03 H new ATOM 0 HA VAL A 23 -24.944 -2.484 -6.123 1.00 52.11 H new ATOM 0 HB VAL A 23 -23.835 -2.859 -8.352 1.00 11.44 H new ATOM 0 HG11 VAL A 23 -23.737 -5.149 -9.245 1.00 22.32 H new ATOM 0 HG12 VAL A 23 -22.675 -4.944 -7.832 1.00 22.32 H new ATOM 0 HG13 VAL A 23 -24.234 -5.785 -7.659 1.00 22.32 H new ATOM 0 HG21 VAL A 23 -25.816 -3.829 -9.445 1.00 61.34 H new ATOM 0 HG22 VAL A 23 -26.398 -4.409 -7.866 1.00 61.34 H new ATOM 0 HG23 VAL A 23 -26.265 -2.662 -8.178 1.00 61.34 H new ATOM 382 N GLN A 24 -24.153 -5.486 -5.145 1.00 75.35 N ATOM 383 CA GLN A 24 -24.628 -6.668 -4.434 1.00 40.45 C ATOM 384 C GLN A 24 -25.391 -6.274 -3.174 1.00 30.31 C ATOM 385 O GLN A 24 -24.797 -6.068 -2.115 1.00 11.11 O ATOM 386 CB GLN A 24 -23.452 -7.576 -4.071 1.00 35.33 C ATOM 387 CG GLN A 24 -23.323 -8.793 -4.972 1.00 63.41 C ATOM 388 CD GLN A 24 -23.203 -8.424 -6.438 1.00 33.24 C ATOM 389 OE1 GLN A 24 -24.139 -8.614 -7.216 1.00 4.33 O ATOM 390 NE2 GLN A 24 -22.048 -7.893 -6.822 1.00 75.54 N ATOM 0 H GLN A 24 -23.139 -5.434 -5.247 1.00 75.35 H new ATOM 0 HA GLN A 24 -25.307 -7.210 -5.092 1.00 40.45 H new ATOM 0 HB2 GLN A 24 -22.529 -6.998 -4.120 1.00 35.33 H new ATOM 0 HB3 GLN A 24 -23.565 -7.908 -3.039 1.00 35.33 H new ATOM 0 HG2 GLN A 24 -22.448 -9.370 -4.674 1.00 63.41 H new ATOM 0 HG3 GLN A 24 -24.192 -9.437 -4.833 1.00 63.41 H new ATOM 0 HE21 GLN A 24 -21.300 -7.754 -6.143 1.00 75.54 H new ATOM 0 HE22 GLN A 24 -21.909 -7.624 -7.796 1.00 75.54 H new TER 399 GLN A 24