USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 200 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 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= -2.91! C(o=-2.9!,f=-8.5!) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 GLN : amide:sc= -0.0705 K(o=-0.071,f=-2.2!) USER MOD Single : A 17 ASN : amide:sc= -0.0234 X(o=-0.023,f=-0.15) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.00678 USER MOD Single : A 23 THR OG1 : rot -44:sc= 1.09 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -16.952 -6.234 8.160 1.00 0.00 N ATOM 2 CA ALA A 1 -17.352 -7.161 7.114 1.00 0.00 C ATOM 3 C ALA A 1 -16.375 -7.053 5.942 1.00 0.00 C ATOM 4 O ALA A 1 -15.503 -7.904 5.775 1.00 0.00 O ATOM 5 CB ALA A 1 -18.795 -6.872 6.700 1.00 0.00 C ATOM 0 H1 ALA A 1 -17.614 -6.305 8.959 1.00 0.00 H new ATOM 0 H2 ALA A 1 -15.992 -6.470 8.484 1.00 0.00 H new ATOM 0 H3 ALA A 1 -16.963 -5.263 7.786 1.00 0.00 H new ATOM 0 HA ALA A 1 -17.318 -8.188 7.477 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -19.095 -7.567 5.916 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -19.452 -6.992 7.562 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -18.869 -5.850 6.327 1.00 0.00 H new ATOM 11 N LYS A 2 -16.554 -5.999 5.160 1.00 0.00 N ATOM 12 CA LYS A 2 -15.699 -5.768 4.007 1.00 0.00 C ATOM 13 C LYS A 2 -15.386 -4.274 3.901 1.00 0.00 C ATOM 14 O LYS A 2 -15.625 -3.517 4.840 1.00 0.00 O ATOM 15 CB LYS A 2 -16.332 -6.355 2.745 1.00 0.00 C ATOM 16 CG LYS A 2 -17.040 -7.676 3.050 1.00 0.00 C ATOM 17 CD LYS A 2 -18.491 -7.437 3.472 1.00 0.00 C ATOM 18 CE LYS A 2 -19.460 -7.863 2.368 1.00 0.00 C ATOM 19 NZ LYS A 2 -20.087 -6.677 1.742 1.00 0.00 N ATOM 0 H LYS A 2 -17.278 -5.295 5.302 1.00 0.00 H new ATOM 0 HA LYS A 2 -14.747 -6.285 4.128 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -17.045 -5.644 2.327 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -15.563 -6.516 1.990 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -17.015 -8.318 2.169 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -16.509 -8.202 3.843 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -18.705 -7.995 4.384 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -18.637 -6.382 3.702 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -18.928 -8.442 1.613 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -20.231 -8.513 2.783 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -20.742 -6.984 0.995 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -20.611 -6.140 2.462 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -19.349 -6.072 1.328 1.00 0.00 H new ATOM 33 N VAL A 3 -14.855 -3.894 2.749 1.00 0.00 N ATOM 34 CA VAL A 3 -14.507 -2.504 2.506 1.00 0.00 C ATOM 35 C VAL A 3 -13.213 -2.171 3.251 1.00 0.00 C ATOM 36 O VAL A 3 -12.945 -1.006 3.545 1.00 0.00 O ATOM 37 CB VAL A 3 -15.674 -1.597 2.900 1.00 0.00 C ATOM 38 CG1 VAL A 3 -15.526 -0.209 2.270 1.00 0.00 C ATOM 39 CG2 VAL A 3 -17.014 -2.231 2.519 1.00 0.00 C ATOM 0 H VAL A 3 -14.657 -4.525 1.972 1.00 0.00 H new ATOM 0 HA VAL A 3 -14.325 -2.334 1.445 1.00 0.00 H new ATOM 0 HB VAL A 3 -15.655 -1.478 3.983 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -16.368 0.416 2.566 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -14.597 0.248 2.611 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -15.507 -0.302 1.184 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -17.827 -1.566 2.810 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -17.046 -2.394 1.442 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -17.124 -3.186 3.034 1.00 0.00 H new ATOM 49 N ASN A 4 -12.445 -3.212 3.535 1.00 0.00 N ATOM 50 CA ASN A 4 -11.186 -3.044 4.239 1.00 0.00 C ATOM 51 C ASN A 4 -10.029 -3.165 3.245 1.00 0.00 C ATOM 52 O ASN A 4 -9.305 -4.158 3.248 1.00 0.00 O ATOM 53 CB ASN A 4 -11.005 -4.123 5.309 1.00 0.00 C ATOM 54 CG ASN A 4 -9.681 -3.939 6.055 1.00 0.00 C ATOM 55 OD1 ASN A 4 -9.207 -2.835 6.268 1.00 0.00 O ATOM 56 ND2 ASN A 4 -9.113 -5.078 6.438 1.00 0.00 N ATOM 0 H ASN A 4 -12.671 -4.176 3.290 1.00 0.00 H new ATOM 0 HA ASN A 4 -11.194 -2.063 4.714 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -11.834 -4.082 6.016 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -11.031 -5.109 4.845 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -8.227 -5.061 6.943 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -9.563 -5.969 6.227 1.00 0.00 H new ATOM 63 N ILE A 5 -9.893 -2.139 2.417 1.00 0.00 N ATOM 64 CA ILE A 5 -8.837 -2.119 1.418 1.00 0.00 C ATOM 65 C ILE A 5 -7.954 -0.889 1.642 1.00 0.00 C ATOM 66 O ILE A 5 -6.939 -0.719 0.969 1.00 0.00 O ATOM 67 CB ILE A 5 -9.429 -2.203 0.010 1.00 0.00 C ATOM 68 CG1 ILE A 5 -8.893 -3.425 -0.738 1.00 0.00 C ATOM 69 CG2 ILE A 5 -9.189 -0.905 -0.764 1.00 0.00 C ATOM 70 CD1 ILE A 5 -9.881 -4.591 -0.662 1.00 0.00 C ATOM 0 H ILE A 5 -10.496 -1.316 2.417 1.00 0.00 H new ATOM 0 HA ILE A 5 -8.197 -2.995 1.522 1.00 0.00 H new ATOM 0 HB ILE A 5 -10.508 -2.329 0.100 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -8.710 -3.166 -1.781 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -7.936 -3.726 -0.312 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -9.620 -0.991 -1.762 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -9.659 -0.075 -0.237 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -8.117 -0.723 -0.846 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -9.476 -5.447 -1.202 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -10.043 -4.863 0.381 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -10.829 -4.295 -1.111 1.00 0.00 H new ATOM 82 N LYS A 6 -8.373 -0.064 2.589 1.00 0.00 N ATOM 83 CA LYS A 6 -7.634 1.145 2.910 1.00 0.00 C ATOM 84 C LYS A 6 -6.227 0.767 3.379 1.00 0.00 C ATOM 85 O LYS A 6 -5.249 1.412 3.000 1.00 0.00 O ATOM 86 CB LYS A 6 -8.409 1.997 3.916 1.00 0.00 C ATOM 87 CG LYS A 6 -7.688 3.320 4.186 1.00 0.00 C ATOM 88 CD LYS A 6 -8.389 4.110 5.293 1.00 0.00 C ATOM 89 CE LYS A 6 -9.799 4.519 4.866 1.00 0.00 C ATOM 90 NZ LYS A 6 -10.156 5.833 5.446 1.00 0.00 N ATOM 0 H LYS A 6 -9.216 -0.209 3.145 1.00 0.00 H new ATOM 0 HA LYS A 6 -7.519 1.768 2.023 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -9.410 2.196 3.534 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -8.527 1.446 4.849 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -6.655 3.123 4.473 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -7.658 3.915 3.273 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -8.440 3.506 6.199 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -7.806 4.999 5.535 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -9.856 4.567 3.779 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -10.516 3.765 5.190 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -11.117 6.095 5.146 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -10.121 5.775 6.484 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -9.482 6.553 5.116 1.00 0.00 H new ATOM 104 N PRO A 7 -6.168 -0.301 4.217 1.00 0.00 N ATOM 105 CA PRO A 7 -4.897 -0.773 4.741 1.00 0.00 C ATOM 106 C PRO A 7 -4.107 -1.526 3.669 1.00 0.00 C ATOM 107 O PRO A 7 -2.884 -1.411 3.599 1.00 0.00 O ATOM 108 CB PRO A 7 -5.261 -1.644 5.932 1.00 0.00 C ATOM 109 CG PRO A 7 -6.727 -2.004 5.752 1.00 0.00 C ATOM 110 CD PRO A 7 -7.305 -1.087 4.686 1.00 0.00 C ATOM 0 HA PRO A 7 -4.240 0.041 5.046 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -4.640 -2.539 5.965 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.102 -1.111 6.869 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -6.830 -3.048 5.454 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -7.267 -1.885 6.691 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -7.754 -1.658 3.873 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -8.087 -0.447 5.095 1.00 0.00 H new ATOM 118 N LEU A 8 -4.838 -2.279 2.861 1.00 0.00 N ATOM 119 CA LEU A 8 -4.220 -3.051 1.795 1.00 0.00 C ATOM 120 C LEU A 8 -3.699 -2.099 0.717 1.00 0.00 C ATOM 121 O LEU A 8 -2.592 -2.274 0.212 1.00 0.00 O ATOM 122 CB LEU A 8 -5.194 -4.106 1.265 1.00 0.00 C ATOM 123 CG LEU A 8 -4.649 -5.534 1.171 1.00 0.00 C ATOM 124 CD1 LEU A 8 -5.272 -6.430 2.242 1.00 0.00 C ATOM 125 CD2 LEU A 8 -4.843 -6.101 -0.237 1.00 0.00 C ATOM 0 H LEU A 8 -5.852 -2.372 2.922 1.00 0.00 H new ATOM 0 HA LEU A 8 -3.361 -3.604 2.174 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -6.074 -4.115 1.908 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -5.527 -3.799 0.274 1.00 0.00 H new ATOM 0 HG LEU A 8 -3.576 -5.505 1.362 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -4.868 -7.438 2.153 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -5.040 -6.032 3.230 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -6.353 -6.459 2.108 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -4.448 -7.116 -0.278 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -5.905 -6.115 -0.480 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -4.314 -5.476 -0.957 1.00 0.00 H new ATOM 137 N GLU A 9 -4.523 -1.112 0.397 1.00 0.00 N ATOM 138 CA GLU A 9 -4.159 -0.131 -0.612 1.00 0.00 C ATOM 139 C GLU A 9 -2.760 0.421 -0.335 1.00 0.00 C ATOM 140 O GLU A 9 -2.006 0.708 -1.265 1.00 0.00 O ATOM 141 CB GLU A 9 -5.191 0.997 -0.678 1.00 0.00 C ATOM 142 CG GLU A 9 -6.054 0.878 -1.935 1.00 0.00 C ATOM 143 CD GLU A 9 -5.880 2.100 -2.838 1.00 0.00 C ATOM 144 OE1 GLU A 9 -6.653 3.063 -2.645 1.00 0.00 O ATOM 145 OE2 GLU A 9 -4.978 2.045 -3.701 1.00 0.00 O ATOM 0 H GLU A 9 -5.441 -0.970 0.818 1.00 0.00 H new ATOM 0 HA GLU A 9 -4.147 -0.625 -1.584 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -5.826 0.966 0.207 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -4.682 1.961 -0.672 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -5.783 -0.025 -2.482 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -7.102 0.777 -1.653 1.00 0.00 H new ATOM 153 N ASP A 10 -2.453 0.554 0.947 1.00 0.00 N ATOM 154 CA ASP A 10 -1.158 1.067 1.359 1.00 0.00 C ATOM 155 C ASP A 10 -0.054 0.196 0.754 1.00 0.00 C ATOM 156 O ASP A 10 0.817 0.696 0.046 1.00 0.00 O ATOM 157 CB ASP A 10 -1.009 1.030 2.880 1.00 0.00 C ATOM 158 CG ASP A 10 -0.300 2.242 3.490 1.00 0.00 C ATOM 159 OD1 ASP A 10 -1.021 3.186 3.876 1.00 0.00 O ATOM 160 OD2 ASP A 10 0.947 2.195 3.556 1.00 0.00 O ATOM 0 H ASP A 10 -3.080 0.315 1.715 1.00 0.00 H new ATOM 0 HA ASP A 10 -1.079 2.098 1.015 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -2.000 0.946 3.325 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -0.459 0.130 3.154 1.00 0.00 H new ATOM 166 N LYS A 11 -0.129 -1.093 1.056 1.00 0.00 N ATOM 167 CA LYS A 11 0.853 -2.037 0.552 1.00 0.00 C ATOM 168 C LYS A 11 1.050 -1.809 -0.948 1.00 0.00 C ATOM 169 O LYS A 11 2.089 -2.164 -1.503 1.00 0.00 O ATOM 170 CB LYS A 11 0.450 -3.469 0.908 1.00 0.00 C ATOM 171 CG LYS A 11 1.213 -4.482 0.053 1.00 0.00 C ATOM 172 CD LYS A 11 2.722 -4.252 0.146 1.00 0.00 C ATOM 173 CE LYS A 11 3.440 -4.813 -1.083 1.00 0.00 C ATOM 174 NZ LYS A 11 4.486 -5.779 -0.677 1.00 0.00 N ATOM 0 H LYS A 11 -0.855 -1.505 1.643 1.00 0.00 H new ATOM 0 HA LYS A 11 1.819 -1.874 1.029 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.650 -3.655 1.963 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.622 -3.596 0.759 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.975 -5.493 0.382 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.893 -4.401 -0.986 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.926 -3.185 0.235 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.111 -4.727 1.047 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.721 -5.302 -1.740 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.889 -3.999 -1.652 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 4.963 -6.150 -1.523 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 5.181 -5.302 -0.068 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.049 -6.564 -0.154 1.00 0.00 H new ATOM 188 N ILE A 12 0.035 -1.217 -1.563 1.00 0.00 N ATOM 189 CA ILE A 12 0.084 -0.937 -2.988 1.00 0.00 C ATOM 190 C ILE A 12 0.566 0.498 -3.205 1.00 0.00 C ATOM 191 O ILE A 12 1.272 0.781 -4.172 1.00 0.00 O ATOM 192 CB ILE A 12 -1.266 -1.240 -3.639 1.00 0.00 C ATOM 193 CG1 ILE A 12 -2.122 -2.133 -2.740 1.00 0.00 C ATOM 194 CG2 ILE A 12 -1.080 -1.841 -5.034 1.00 0.00 C ATOM 195 CD1 ILE A 12 -3.363 -2.632 -3.482 1.00 0.00 C ATOM 0 H ILE A 12 -0.825 -0.924 -1.100 1.00 0.00 H new ATOM 0 HA ILE A 12 0.803 -1.591 -3.482 1.00 0.00 H new ATOM 0 HB ILE A 12 -1.803 -0.300 -3.762 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -1.532 -2.984 -2.399 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -2.424 -1.578 -1.852 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -2.056 -2.047 -5.474 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -0.539 -1.136 -5.665 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -0.513 -2.769 -4.958 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -3.953 -3.265 -2.819 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -3.964 -1.780 -3.801 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -3.058 -3.208 -4.356 1.00 0.00 H new ATOM 207 N LEU A 13 0.162 1.368 -2.290 1.00 0.00 N ATOM 208 CA LEU A 13 0.543 2.768 -2.371 1.00 0.00 C ATOM 209 C LEU A 13 2.008 2.918 -1.957 1.00 0.00 C ATOM 210 O LEU A 13 2.722 3.770 -2.485 1.00 0.00 O ATOM 211 CB LEU A 13 -0.418 3.632 -1.551 1.00 0.00 C ATOM 212 CG LEU A 13 0.191 4.361 -0.352 1.00 0.00 C ATOM 213 CD1 LEU A 13 0.735 5.730 -0.760 1.00 0.00 C ATOM 214 CD2 LEU A 13 -0.815 4.462 0.797 1.00 0.00 C ATOM 0 H LEU A 13 -0.425 1.131 -1.490 1.00 0.00 H new ATOM 0 HA LEU A 13 0.463 3.126 -3.397 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.863 4.374 -2.214 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.229 2.998 -1.192 1.00 0.00 H new ATOM 0 HG LEU A 13 1.036 3.775 0.010 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.162 6.226 0.111 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.506 5.603 -1.520 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.075 6.338 -1.163 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -0.357 4.984 1.637 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -1.694 5.013 0.463 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -1.111 3.461 1.110 1.00 0.00 H new ATOM 226 N VAL A 14 2.414 2.077 -1.017 1.00 0.00 N ATOM 227 CA VAL A 14 3.782 2.105 -0.528 1.00 0.00 C ATOM 228 C VAL A 14 4.735 1.743 -1.668 1.00 0.00 C ATOM 229 O VAL A 14 5.630 2.517 -2.004 1.00 0.00 O ATOM 230 CB VAL A 14 3.922 1.182 0.685 1.00 0.00 C ATOM 231 CG1 VAL A 14 5.368 1.153 1.187 1.00 0.00 C ATOM 232 CG2 VAL A 14 2.961 1.594 1.801 1.00 0.00 C ATOM 0 H VAL A 14 1.820 1.372 -0.581 1.00 0.00 H new ATOM 0 HA VAL A 14 4.047 3.107 -0.190 1.00 0.00 H new ATOM 0 HB VAL A 14 3.656 0.172 0.371 1.00 0.00 H new ATOM 0 HG11 VAL A 14 5.441 0.490 2.049 1.00 0.00 H new ATOM 0 HG12 VAL A 14 6.021 0.790 0.394 1.00 0.00 H new ATOM 0 HG13 VAL A 14 5.673 2.159 1.476 1.00 0.00 H new ATOM 0 HG21 VAL A 14 3.081 0.922 2.651 1.00 0.00 H new ATOM 0 HG22 VAL A 14 3.181 2.615 2.112 1.00 0.00 H new ATOM 0 HG23 VAL A 14 1.935 1.539 1.437 1.00 0.00 H new ATOM 242 N GLN A 15 4.511 0.565 -2.233 1.00 0.00 N ATOM 243 CA GLN A 15 5.338 0.090 -3.330 1.00 0.00 C ATOM 244 C GLN A 15 5.365 1.122 -4.459 1.00 0.00 C ATOM 245 O GLN A 15 6.386 1.293 -5.124 1.00 0.00 O ATOM 246 CB GLN A 15 4.850 -1.267 -3.838 1.00 0.00 C ATOM 247 CG GLN A 15 6.020 -2.231 -4.037 1.00 0.00 C ATOM 248 CD GLN A 15 6.728 -1.967 -5.369 1.00 0.00 C ATOM 249 OE1 GLN A 15 6.224 -1.284 -6.243 1.00 0.00 O ATOM 250 NE2 GLN A 15 7.921 -2.546 -5.470 1.00 0.00 N ATOM 0 H GLN A 15 3.768 -0.075 -1.951 1.00 0.00 H new ATOM 0 HA GLN A 15 6.355 -0.043 -2.961 1.00 0.00 H new ATOM 0 HB2 GLN A 15 4.141 -1.692 -3.127 1.00 0.00 H new ATOM 0 HB3 GLN A 15 4.317 -1.137 -4.780 1.00 0.00 H new ATOM 0 HG2 GLN A 15 6.729 -2.122 -3.216 1.00 0.00 H new ATOM 0 HG3 GLN A 15 5.658 -3.259 -4.011 1.00 0.00 H new ATOM 0 HE21 GLN A 15 8.283 -3.106 -4.698 1.00 0.00 H new ATOM 0 HE22 GLN A 15 8.474 -2.430 -6.319 1.00 0.00 H new ATOM 259 N ALA A 16 4.231 1.782 -4.642 1.00 0.00 N ATOM 260 CA ALA A 16 4.112 2.792 -5.679 1.00 0.00 C ATOM 261 C ALA A 16 5.171 3.874 -5.458 1.00 0.00 C ATOM 262 O ALA A 16 5.823 4.312 -6.404 1.00 0.00 O ATOM 263 CB ALA A 16 2.690 3.360 -5.678 1.00 0.00 C ATOM 0 H ALA A 16 3.386 1.637 -4.089 1.00 0.00 H new ATOM 0 HA ALA A 16 4.289 2.354 -6.661 1.00 0.00 H new ATOM 0 HB1 ALA A 16 2.600 4.118 -6.456 1.00 0.00 H new ATOM 0 HB2 ALA A 16 1.978 2.558 -5.869 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.478 3.809 -4.708 1.00 0.00 H new ATOM 269 N ASN A 17 5.311 4.271 -4.201 1.00 0.00 N ATOM 270 CA ASN A 17 6.281 5.293 -3.843 1.00 0.00 C ATOM 271 C ASN A 17 7.641 4.635 -3.599 1.00 0.00 C ATOM 272 O ASN A 17 8.641 5.030 -4.198 1.00 0.00 O ATOM 273 CB ASN A 17 5.870 6.017 -2.560 1.00 0.00 C ATOM 274 CG ASN A 17 6.223 7.504 -2.632 1.00 0.00 C ATOM 275 OD1 ASN A 17 5.864 8.209 -3.562 1.00 0.00 O ATOM 276 ND2 ASN A 17 6.944 7.939 -1.603 1.00 0.00 N ATOM 0 H ASN A 17 4.769 3.904 -3.419 1.00 0.00 H new ATOM 0 HA ASN A 17 6.332 6.011 -4.662 1.00 0.00 H new ATOM 0 HB2 ASN A 17 4.798 5.901 -2.401 1.00 0.00 H new ATOM 0 HB3 ASN A 17 6.370 5.562 -1.705 1.00 0.00 H new ATOM 0 HD21 ASN A 17 7.231 8.917 -1.558 1.00 0.00 H new ATOM 0 HD22 ASN A 17 7.210 7.295 -0.858 1.00 0.00 H new ATOM 283 N GLU A 18 7.634 3.644 -2.720 1.00 0.00 N ATOM 284 CA GLU A 18 8.855 2.929 -2.390 1.00 0.00 C ATOM 285 C GLU A 18 9.524 2.406 -3.663 1.00 0.00 C ATOM 286 O GLU A 18 10.699 2.044 -3.647 1.00 0.00 O ATOM 287 CB GLU A 18 8.575 1.787 -1.410 1.00 0.00 C ATOM 288 CG GLU A 18 8.980 2.175 0.012 1.00 0.00 C ATOM 289 CD GLU A 18 10.084 1.252 0.538 1.00 0.00 C ATOM 290 OE1 GLU A 18 9.721 0.223 1.146 1.00 0.00 O ATOM 291 OE2 GLU A 18 11.265 1.599 0.318 1.00 0.00 O ATOM 0 H GLU A 18 6.803 3.319 -2.226 1.00 0.00 H new ATOM 0 HA GLU A 18 9.538 3.624 -1.902 1.00 0.00 H new ATOM 0 HB2 GLU A 18 7.515 1.534 -1.434 1.00 0.00 H new ATOM 0 HB3 GLU A 18 9.123 0.896 -1.718 1.00 0.00 H new ATOM 0 HG2 GLU A 18 9.327 3.208 0.026 1.00 0.00 H new ATOM 0 HG3 GLU A 18 8.112 2.121 0.669 1.00 0.00 H new ATOM 299 N ALA A 19 8.747 2.384 -4.736 1.00 0.00 N ATOM 300 CA ALA A 19 9.250 1.911 -6.015 1.00 0.00 C ATOM 301 C ALA A 19 10.333 2.868 -6.518 1.00 0.00 C ATOM 302 O ALA A 19 11.375 2.432 -7.003 1.00 0.00 O ATOM 303 CB ALA A 19 8.089 1.774 -7.002 1.00 0.00 C ATOM 0 H ALA A 19 7.773 2.686 -4.746 1.00 0.00 H new ATOM 0 HA ALA A 19 9.704 0.926 -5.908 1.00 0.00 H new ATOM 0 HB1 ALA A 19 8.467 1.419 -7.961 1.00 0.00 H new ATOM 0 HB2 ALA A 19 7.362 1.061 -6.612 1.00 0.00 H new ATOM 0 HB3 ALA A 19 7.610 2.744 -7.137 1.00 0.00 H new ATOM 309 N GLU A 20 10.049 4.155 -6.383 1.00 0.00 N ATOM 310 CA GLU A 20 10.986 5.177 -6.816 1.00 0.00 C ATOM 311 C GLU A 20 12.115 5.332 -5.795 1.00 0.00 C ATOM 312 O GLU A 20 13.253 4.947 -6.059 1.00 0.00 O ATOM 313 CB GLU A 20 10.273 6.510 -7.050 1.00 0.00 C ATOM 314 CG GLU A 20 11.192 7.508 -7.756 1.00 0.00 C ATOM 315 CD GLU A 20 10.614 8.924 -7.697 1.00 0.00 C ATOM 316 OE1 GLU A 20 10.001 9.243 -6.656 1.00 0.00 O ATOM 317 OE2 GLU A 20 10.800 9.654 -8.694 1.00 0.00 O ATOM 0 H GLU A 20 9.183 4.513 -5.980 1.00 0.00 H new ATOM 0 HA GLU A 20 11.422 4.863 -7.764 1.00 0.00 H new ATOM 0 HB2 GLU A 20 9.378 6.347 -7.650 1.00 0.00 H new ATOM 0 HB3 GLU A 20 9.946 6.924 -6.096 1.00 0.00 H new ATOM 0 HG2 GLU A 20 12.177 7.494 -7.289 1.00 0.00 H new ATOM 0 HG3 GLU A 20 11.328 7.210 -8.796 1.00 0.00 H new ATOM 325 N THR A 21 11.760 5.895 -4.649 1.00 0.00 N ATOM 326 CA THR A 21 12.729 6.104 -3.587 1.00 0.00 C ATOM 327 C THR A 21 13.724 4.944 -3.536 1.00 0.00 C ATOM 328 O THR A 21 13.378 3.809 -3.865 1.00 0.00 O ATOM 329 CB THR A 21 11.961 6.304 -2.279 1.00 0.00 C ATOM 330 OG1 THR A 21 12.243 7.652 -1.914 1.00 0.00 O ATOM 331 CG2 THR A 21 12.539 5.477 -1.129 1.00 0.00 C ATOM 0 H THR A 21 10.815 6.213 -4.433 1.00 0.00 H new ATOM 0 HA THR A 21 13.328 6.996 -3.769 1.00 0.00 H new ATOM 0 HB THR A 21 10.915 6.037 -2.427 1.00 0.00 H new ATOM 0 HG1 THR A 21 11.782 7.867 -1.076 1.00 0.00 H new ATOM 0 HG21 THR A 21 11.958 5.656 -0.224 1.00 0.00 H new ATOM 0 HG22 THR A 21 12.496 4.418 -1.385 1.00 0.00 H new ATOM 0 HG23 THR A 21 13.576 5.767 -0.957 1.00 0.00 H new ATOM 339 N THR A 22 14.941 5.266 -3.122 1.00 0.00 N ATOM 340 CA THR A 22 15.988 4.264 -3.024 1.00 0.00 C ATOM 341 C THR A 22 15.504 3.065 -2.206 1.00 0.00 C ATOM 342 O THR A 22 14.355 3.030 -1.769 1.00 0.00 O ATOM 343 CB THR A 22 17.232 4.936 -2.439 1.00 0.00 C ATOM 344 OG1 THR A 22 18.231 3.921 -2.489 1.00 0.00 O ATOM 345 CG2 THR A 22 17.086 5.242 -0.948 1.00 0.00 C ATOM 0 H THR A 22 15.225 6.207 -2.851 1.00 0.00 H new ATOM 0 HA THR A 22 16.247 3.865 -4.005 1.00 0.00 H new ATOM 0 HB THR A 22 17.434 5.860 -2.981 1.00 0.00 H new ATOM 0 HG1 THR A 22 19.072 4.272 -2.130 1.00 0.00 H new ATOM 0 HG21 THR A 22 17.996 5.718 -0.583 1.00 0.00 H new ATOM 0 HG22 THR A 22 16.240 5.912 -0.795 1.00 0.00 H new ATOM 0 HG23 THR A 22 16.918 4.314 -0.401 1.00 0.00 H new ATOM 353 N THR A 23 16.405 2.111 -2.025 1.00 0.00 N ATOM 354 CA THR A 23 16.085 0.913 -1.268 1.00 0.00 C ATOM 355 C THR A 23 17.326 0.031 -1.115 1.00 0.00 C ATOM 356 O THR A 23 17.224 -1.195 -1.115 1.00 0.00 O ATOM 357 CB THR A 23 14.921 0.208 -1.968 1.00 0.00 C ATOM 358 OG1 THR A 23 14.626 -0.900 -1.122 1.00 0.00 O ATOM 359 CG2 THR A 23 15.336 -0.435 -3.292 1.00 0.00 C ATOM 0 H THR A 23 17.357 2.143 -2.390 1.00 0.00 H new ATOM 0 HA THR A 23 15.772 1.158 -0.253 1.00 0.00 H new ATOM 0 HB THR A 23 14.119 0.924 -2.148 1.00 0.00 H new ATOM 0 HG1 THR A 23 15.461 -1.335 -0.849 1.00 0.00 H new ATOM 0 HG21 THR A 23 14.473 -0.921 -3.747 1.00 0.00 H new ATOM 0 HG22 THR A 23 15.717 0.333 -3.966 1.00 0.00 H new ATOM 0 HG23 THR A 23 16.115 -1.175 -3.109 1.00 0.00 H new ATOM 367 N ALA A 24 18.468 0.689 -0.988 1.00 0.00 N ATOM 368 CA ALA A 24 19.727 -0.020 -0.835 1.00 0.00 C ATOM 369 C ALA A 24 20.251 0.183 0.588 1.00 0.00 C ATOM 370 O ALA A 24 20.759 -0.751 1.206 1.00 0.00 O ATOM 371 CB ALA A 24 20.718 0.463 -1.896 1.00 0.00 C ATOM 0 H ALA A 24 18.548 1.706 -0.988 1.00 0.00 H new ATOM 0 HA ALA A 24 19.586 -1.090 -0.985 1.00 0.00 H new ATOM 0 HB1 ALA A 24 21.662 -0.069 -1.781 1.00 0.00 H new ATOM 0 HB2 ALA A 24 20.311 0.270 -2.889 1.00 0.00 H new ATOM 0 HB3 ALA A 24 20.887 1.533 -1.775 1.00 0.00 H new ATOM 377 N SER A 25 20.112 1.411 1.067 1.00 0.00 N ATOM 378 CA SER A 25 20.565 1.749 2.405 1.00 0.00 C ATOM 379 C SER A 25 19.918 0.813 3.428 1.00 0.00 C ATOM 380 O SER A 25 20.456 -0.252 3.727 1.00 0.00 O ATOM 381 CB SER A 25 20.246 3.207 2.743 1.00 0.00 C ATOM 382 OG SER A 25 21.417 3.945 3.082 1.00 0.00 O ATOM 0 H SER A 25 19.692 2.184 0.551 1.00 0.00 H new ATOM 0 HA SER A 25 21.647 1.625 2.441 1.00 0.00 H new ATOM 0 HB2 SER A 25 19.755 3.678 1.891 1.00 0.00 H new ATOM 0 HB3 SER A 25 19.543 3.241 3.575 1.00 0.00 H new ATOM 0 HG SER A 25 21.172 4.871 3.289 1.00 0.00 H new TER 388 SER A 25