USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=6 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 Set 1.1: A 21 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 22 THR OG1 : rot -19:sc= 0.53 USER MOD Single : A 1 ALA N :NH3+ -124:sc= 0.178 (180deg=-0.211) USER MOD Single : A 2 LYS NZ :NH3+ 150:sc= -3.62! (180deg=-5.04!) USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0) 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= -0.098 X(o=-0.098,f=-0.098) USER MOD Single : A 17 ASN : amide:sc= -12.4! C(o=-12!,f=-13!) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 6.840 11.517 -1.887 1.00 0.00 N ATOM 2 CA ALA A 1 5.479 11.410 -1.387 1.00 0.00 C ATOM 3 C ALA A 1 5.091 9.934 -1.287 1.00 0.00 C ATOM 4 O ALA A 1 5.940 9.055 -1.426 1.00 0.00 O ATOM 5 CB ALA A 1 4.538 12.201 -2.296 1.00 0.00 C ATOM 0 H1 ALA A 1 7.414 12.067 -1.216 1.00 0.00 H new ATOM 0 H2 ALA A 1 7.247 10.566 -1.993 1.00 0.00 H new ATOM 0 H3 ALA A 1 6.834 11.995 -2.810 1.00 0.00 H new ATOM 0 HA ALA A 1 5.402 11.838 -0.388 1.00 0.00 H new ATOM 0 HB1 ALA A 1 3.518 12.121 -1.921 1.00 0.00 H new ATOM 0 HB2 ALA A 1 4.839 13.249 -2.308 1.00 0.00 H new ATOM 0 HB3 ALA A 1 4.586 11.798 -3.308 1.00 0.00 H new ATOM 11 N LYS A 2 3.808 9.707 -1.049 1.00 0.00 N ATOM 12 CA LYS A 2 3.298 8.352 -0.930 1.00 0.00 C ATOM 13 C LYS A 2 4.139 7.416 -1.800 1.00 0.00 C ATOM 14 O LYS A 2 4.464 6.303 -1.386 1.00 0.00 O ATOM 15 CB LYS A 2 1.802 8.312 -1.254 1.00 0.00 C ATOM 16 CG LYS A 2 1.571 8.056 -2.744 1.00 0.00 C ATOM 17 CD LYS A 2 1.940 9.286 -3.576 1.00 0.00 C ATOM 18 CE LYS A 2 2.516 8.877 -4.933 1.00 0.00 C ATOM 19 NZ LYS A 2 3.335 9.972 -5.499 1.00 0.00 N ATOM 0 H LYS A 2 3.106 10.439 -0.935 1.00 0.00 H new ATOM 0 HA LYS A 2 3.389 8.001 0.098 1.00 0.00 H new ATOM 0 HB2 LYS A 2 1.320 7.530 -0.668 1.00 0.00 H new ATOM 0 HB3 LYS A 2 1.339 9.256 -0.967 1.00 0.00 H new ATOM 0 HG2 LYS A 2 2.167 7.202 -3.067 1.00 0.00 H new ATOM 0 HG3 LYS A 2 0.526 7.798 -2.914 1.00 0.00 H new ATOM 0 HD2 LYS A 2 1.057 9.908 -3.724 1.00 0.00 H new ATOM 0 HD3 LYS A 2 2.668 9.890 -3.035 1.00 0.00 H new ATOM 0 HE2 LYS A 2 3.125 7.980 -4.821 1.00 0.00 H new ATOM 0 HE3 LYS A 2 1.706 8.629 -5.619 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 4.090 9.571 -6.091 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 2.733 10.592 -6.078 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 3.758 10.524 -4.726 1.00 0.00 H new ATOM 33 N VAL A 3 4.470 7.900 -2.987 1.00 0.00 N ATOM 34 CA VAL A 3 5.268 7.120 -3.918 1.00 0.00 C ATOM 35 C VAL A 3 6.438 6.481 -3.168 1.00 0.00 C ATOM 36 O VAL A 3 6.309 5.385 -2.625 1.00 0.00 O ATOM 37 CB VAL A 3 5.716 8.000 -5.087 1.00 0.00 C ATOM 38 CG1 VAL A 3 6.168 9.377 -4.596 1.00 0.00 C ATOM 39 CG2 VAL A 3 6.822 7.316 -5.894 1.00 0.00 C ATOM 0 H VAL A 3 4.200 8.823 -3.326 1.00 0.00 H new ATOM 0 HA VAL A 3 4.675 6.311 -4.346 1.00 0.00 H new ATOM 0 HB VAL A 3 4.859 8.144 -5.745 1.00 0.00 H new ATOM 0 HG11 VAL A 3 6.481 9.982 -5.447 1.00 0.00 H new ATOM 0 HG12 VAL A 3 5.341 9.870 -4.085 1.00 0.00 H new ATOM 0 HG13 VAL A 3 7.004 9.261 -3.906 1.00 0.00 H new ATOM 0 HG21 VAL A 3 7.123 7.962 -6.719 1.00 0.00 H new ATOM 0 HG22 VAL A 3 7.680 7.128 -5.249 1.00 0.00 H new ATOM 0 HG23 VAL A 3 6.452 6.370 -6.290 1.00 0.00 H new ATOM 49 N ASN A 4 7.556 7.193 -3.162 1.00 0.00 N ATOM 50 CA ASN A 4 8.748 6.709 -2.487 1.00 0.00 C ATOM 51 C ASN A 4 8.422 6.434 -1.018 1.00 0.00 C ATOM 52 O ASN A 4 9.126 5.677 -0.353 1.00 0.00 O ATOM 53 CB ASN A 4 9.869 7.750 -2.535 1.00 0.00 C ATOM 54 CG ASN A 4 11.103 7.194 -3.250 1.00 0.00 C ATOM 55 OD1 ASN A 4 12.082 6.800 -2.637 1.00 0.00 O ATOM 56 ND2 ASN A 4 11.001 7.183 -4.575 1.00 0.00 N ATOM 0 H ASN A 4 7.661 8.101 -3.614 1.00 0.00 H new ATOM 0 HA ASN A 4 9.076 5.801 -2.993 1.00 0.00 H new ATOM 0 HB2 ASN A 4 9.518 8.644 -3.050 1.00 0.00 H new ATOM 0 HB3 ASN A 4 10.136 8.050 -1.521 1.00 0.00 H new ATOM 0 HD21 ASN A 4 11.771 6.830 -5.143 1.00 0.00 H new ATOM 0 HD22 ASN A 4 10.153 7.528 -5.024 1.00 0.00 H new ATOM 63 N ILE A 5 7.352 7.064 -0.554 1.00 0.00 N ATOM 64 CA ILE A 5 6.924 6.896 0.824 1.00 0.00 C ATOM 65 C ILE A 5 6.093 5.617 0.943 1.00 0.00 C ATOM 66 O ILE A 5 4.867 5.657 0.847 1.00 0.00 O ATOM 67 CB ILE A 5 6.196 8.150 1.315 1.00 0.00 C ATOM 68 CG1 ILE A 5 7.158 9.335 1.421 1.00 0.00 C ATOM 69 CG2 ILE A 5 5.471 7.881 2.635 1.00 0.00 C ATOM 70 CD1 ILE A 5 8.607 8.857 1.545 1.00 0.00 C ATOM 0 H ILE A 5 6.769 7.691 -1.108 1.00 0.00 H new ATOM 0 HA ILE A 5 7.787 6.778 1.480 1.00 0.00 H new ATOM 0 HB ILE A 5 5.437 8.415 0.579 1.00 0.00 H new ATOM 0 HG12 ILE A 5 7.055 9.971 0.542 1.00 0.00 H new ATOM 0 HG13 ILE A 5 6.897 9.944 2.287 1.00 0.00 H new ATOM 0 HG21 ILE A 5 4.962 8.788 2.962 1.00 0.00 H new ATOM 0 HG22 ILE A 5 4.740 7.085 2.493 1.00 0.00 H new ATOM 0 HG23 ILE A 5 6.194 7.578 3.392 1.00 0.00 H new ATOM 0 HD11 ILE A 5 9.270 9.719 1.619 1.00 0.00 H new ATOM 0 HD12 ILE A 5 8.712 8.241 2.438 1.00 0.00 H new ATOM 0 HD13 ILE A 5 8.873 8.269 0.666 1.00 0.00 H new ATOM 82 N LYS A 6 6.794 4.512 1.151 1.00 0.00 N ATOM 83 CA LYS A 6 6.136 3.223 1.285 1.00 0.00 C ATOM 84 C LYS A 6 5.483 2.848 -0.047 1.00 0.00 C ATOM 85 O LYS A 6 4.267 2.680 -0.121 1.00 0.00 O ATOM 86 CB LYS A 6 5.161 3.239 2.464 1.00 0.00 C ATOM 87 CG LYS A 6 5.912 3.243 3.797 1.00 0.00 C ATOM 88 CD LYS A 6 6.532 1.873 4.082 1.00 0.00 C ATOM 89 CE LYS A 6 7.767 2.005 4.975 1.00 0.00 C ATOM 90 NZ LYS A 6 7.442 1.619 6.367 1.00 0.00 N ATOM 0 H LYS A 6 7.811 4.483 1.230 1.00 0.00 H new ATOM 0 HA LYS A 6 6.865 2.445 1.514 1.00 0.00 H new ATOM 0 HB2 LYS A 6 4.522 4.120 2.400 1.00 0.00 H new ATOM 0 HB3 LYS A 6 4.509 2.367 2.413 1.00 0.00 H new ATOM 0 HG2 LYS A 6 6.694 4.002 3.776 1.00 0.00 H new ATOM 0 HG3 LYS A 6 5.229 3.511 4.603 1.00 0.00 H new ATOM 0 HD2 LYS A 6 5.796 1.230 4.566 1.00 0.00 H new ATOM 0 HD3 LYS A 6 6.807 1.392 3.143 1.00 0.00 H new ATOM 0 HE2 LYS A 6 8.569 1.373 4.593 1.00 0.00 H new ATOM 0 HE3 LYS A 6 8.132 3.032 4.952 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 8.291 1.714 6.961 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 6.692 2.239 6.733 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 7.115 0.632 6.386 1.00 0.00 H new ATOM 104 N PRO A 7 6.343 2.724 -1.094 1.00 0.00 N ATOM 105 CA PRO A 7 5.864 2.372 -2.418 1.00 0.00 C ATOM 106 C PRO A 7 5.504 0.886 -2.495 1.00 0.00 C ATOM 107 O PRO A 7 4.579 0.504 -3.210 1.00 0.00 O ATOM 108 CB PRO A 7 6.992 2.758 -3.361 1.00 0.00 C ATOM 109 CG PRO A 7 8.235 2.879 -2.495 1.00 0.00 C ATOM 110 CD PRO A 7 7.790 2.916 -1.042 1.00 0.00 C ATOM 0 HA PRO A 7 4.944 2.893 -2.684 1.00 0.00 H new ATOM 0 HB2 PRO A 7 7.128 2.004 -4.137 1.00 0.00 H new ATOM 0 HB3 PRO A 7 6.774 3.699 -3.866 1.00 0.00 H new ATOM 0 HG2 PRO A 7 8.904 2.036 -2.668 1.00 0.00 H new ATOM 0 HG3 PRO A 7 8.789 3.783 -2.747 1.00 0.00 H new ATOM 0 HD2 PRO A 7 8.273 2.132 -0.460 1.00 0.00 H new ATOM 0 HD3 PRO A 7 8.047 3.866 -0.573 1.00 0.00 H new ATOM 118 N LEU A 8 6.254 0.089 -1.748 1.00 0.00 N ATOM 119 CA LEU A 8 6.025 -1.345 -1.721 1.00 0.00 C ATOM 120 C LEU A 8 5.012 -1.676 -0.623 1.00 0.00 C ATOM 121 O LEU A 8 4.223 -2.608 -0.762 1.00 0.00 O ATOM 122 CB LEU A 8 7.350 -2.096 -1.582 1.00 0.00 C ATOM 123 CG LEU A 8 8.001 -2.557 -2.887 1.00 0.00 C ATOM 124 CD1 LEU A 8 9.519 -2.375 -2.839 1.00 0.00 C ATOM 125 CD2 LEU A 8 7.607 -4.000 -3.216 1.00 0.00 C ATOM 0 H LEU A 8 7.021 0.410 -1.157 1.00 0.00 H new ATOM 0 HA LEU A 8 5.593 -1.679 -2.664 1.00 0.00 H new ATOM 0 HB2 LEU A 8 8.055 -1.453 -1.055 1.00 0.00 H new ATOM 0 HB3 LEU A 8 7.184 -2.971 -0.953 1.00 0.00 H new ATOM 0 HG LEU A 8 7.628 -1.928 -3.695 1.00 0.00 H new ATOM 0 HD11 LEU A 8 9.956 -2.711 -3.780 1.00 0.00 H new ATOM 0 HD12 LEU A 8 9.755 -1.322 -2.685 1.00 0.00 H new ATOM 0 HD13 LEU A 8 9.930 -2.962 -2.018 1.00 0.00 H new ATOM 0 HD21 LEU A 8 8.083 -4.304 -4.148 1.00 0.00 H new ATOM 0 HD22 LEU A 8 7.933 -4.659 -2.411 1.00 0.00 H new ATOM 0 HD23 LEU A 8 6.524 -4.066 -3.323 1.00 0.00 H new ATOM 137 N GLU A 9 5.068 -0.892 0.445 1.00 0.00 N ATOM 138 CA GLU A 9 4.165 -1.090 1.566 1.00 0.00 C ATOM 139 C GLU A 9 2.711 -1.006 1.098 1.00 0.00 C ATOM 140 O GLU A 9 1.803 -1.452 1.797 1.00 0.00 O ATOM 141 CB GLU A 9 4.443 -0.077 2.678 1.00 0.00 C ATOM 142 CG GLU A 9 3.173 0.692 3.049 1.00 0.00 C ATOM 143 CD GLU A 9 3.400 1.562 4.286 1.00 0.00 C ATOM 144 OE1 GLU A 9 3.210 2.790 4.160 1.00 0.00 O ATOM 145 OE2 GLU A 9 3.760 0.979 5.333 1.00 0.00 O ATOM 0 H GLU A 9 5.724 -0.119 0.557 1.00 0.00 H new ATOM 0 HA GLU A 9 4.337 -2.086 1.975 1.00 0.00 H new ATOM 0 HB2 GLU A 9 4.830 -0.593 3.557 1.00 0.00 H new ATOM 0 HB3 GLU A 9 5.214 0.622 2.354 1.00 0.00 H new ATOM 0 HG2 GLU A 9 2.865 1.318 2.211 1.00 0.00 H new ATOM 0 HG3 GLU A 9 2.361 -0.010 3.238 1.00 0.00 H new ATOM 153 N ASP A 10 2.536 -0.431 -0.083 1.00 0.00 N ATOM 154 CA ASP A 10 1.207 -0.282 -0.653 1.00 0.00 C ATOM 155 C ASP A 10 0.961 -1.406 -1.661 1.00 0.00 C ATOM 156 O ASP A 10 -0.165 -1.599 -2.118 1.00 0.00 O ATOM 157 CB ASP A 10 1.069 1.052 -1.389 1.00 0.00 C ATOM 158 CG ASP A 10 0.486 2.194 -0.554 1.00 0.00 C ATOM 159 OD1 ASP A 10 -0.251 3.011 -1.147 1.00 0.00 O ATOM 160 OD2 ASP A 10 0.791 2.224 0.657 1.00 0.00 O ATOM 0 H ASP A 10 3.292 -0.063 -0.661 1.00 0.00 H new ATOM 0 HA ASP A 10 0.484 -0.320 0.162 1.00 0.00 H new ATOM 0 HB2 ASP A 10 2.052 1.353 -1.752 1.00 0.00 H new ATOM 0 HB3 ASP A 10 0.437 0.903 -2.265 1.00 0.00 H new ATOM 166 N LYS A 11 2.031 -2.118 -1.978 1.00 0.00 N ATOM 167 CA LYS A 11 1.946 -3.218 -2.923 1.00 0.00 C ATOM 168 C LYS A 11 1.958 -4.544 -2.160 1.00 0.00 C ATOM 169 O LYS A 11 1.462 -5.555 -2.656 1.00 0.00 O ATOM 170 CB LYS A 11 3.048 -3.105 -3.978 1.00 0.00 C ATOM 171 CG LYS A 11 3.507 -1.654 -4.140 1.00 0.00 C ATOM 172 CD LYS A 11 2.713 -0.948 -5.240 1.00 0.00 C ATOM 173 CE LYS A 11 2.829 0.572 -5.110 1.00 0.00 C ATOM 174 NZ LYS A 11 1.986 1.245 -6.123 1.00 0.00 N ATOM 0 H LYS A 11 2.963 -1.955 -1.597 1.00 0.00 H new ATOM 0 HA LYS A 11 1.006 -3.175 -3.472 1.00 0.00 H new ATOM 0 HB2 LYS A 11 3.895 -3.728 -3.692 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.682 -3.483 -4.933 1.00 0.00 H new ATOM 0 HG2 LYS A 11 3.382 -1.122 -3.197 1.00 0.00 H new ATOM 0 HG3 LYS A 11 4.570 -1.630 -4.381 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.080 -1.262 -6.217 1.00 0.00 H new ATOM 0 HD3 LYS A 11 1.665 -1.243 -5.183 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.524 0.882 -4.111 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.869 0.875 -5.234 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.077 2.276 -6.021 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.296 0.963 -7.075 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 0.992 0.970 -5.986 1.00 0.00 H new ATOM 188 N ILE A 12 2.531 -4.497 -0.967 1.00 0.00 N ATOM 189 CA ILE A 12 2.614 -5.682 -0.130 1.00 0.00 C ATOM 190 C ILE A 12 1.417 -5.714 0.823 1.00 0.00 C ATOM 191 O ILE A 12 1.099 -6.758 1.391 1.00 0.00 O ATOM 192 CB ILE A 12 3.967 -5.742 0.582 1.00 0.00 C ATOM 193 CG1 ILE A 12 4.168 -4.520 1.480 1.00 0.00 C ATOM 194 CG2 ILE A 12 5.108 -5.907 -0.424 1.00 0.00 C ATOM 195 CD1 ILE A 12 3.366 -4.655 2.776 1.00 0.00 C ATOM 0 H ILE A 12 2.942 -3.657 -0.560 1.00 0.00 H new ATOM 0 HA ILE A 12 2.560 -6.583 -0.741 1.00 0.00 H new ATOM 0 HB ILE A 12 3.976 -6.621 1.227 1.00 0.00 H new ATOM 0 HG12 ILE A 12 5.227 -4.406 1.713 1.00 0.00 H new ATOM 0 HG13 ILE A 12 3.860 -3.619 0.949 1.00 0.00 H new ATOM 0 HG21 ILE A 12 6.059 -5.947 0.108 1.00 0.00 H new ATOM 0 HG22 ILE A 12 4.967 -6.830 -0.986 1.00 0.00 H new ATOM 0 HG23 ILE A 12 5.112 -5.061 -1.112 1.00 0.00 H new ATOM 0 HD11 ILE A 12 3.526 -3.773 3.397 1.00 0.00 H new ATOM 0 HD12 ILE A 12 2.306 -4.745 2.540 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.694 -5.543 3.316 1.00 0.00 H new ATOM 207 N LEU A 13 0.786 -4.558 0.968 1.00 0.00 N ATOM 208 CA LEU A 13 -0.369 -4.441 1.841 1.00 0.00 C ATOM 209 C LEU A 13 -1.637 -4.767 1.049 1.00 0.00 C ATOM 210 O LEU A 13 -2.395 -5.661 1.424 1.00 0.00 O ATOM 211 CB LEU A 13 -0.398 -3.065 2.509 1.00 0.00 C ATOM 212 CG LEU A 13 0.599 -2.852 3.650 1.00 0.00 C ATOM 213 CD1 LEU A 13 0.443 -1.458 4.261 1.00 0.00 C ATOM 214 CD2 LEU A 13 0.475 -3.956 4.702 1.00 0.00 C ATOM 0 H LEU A 13 1.053 -3.694 0.496 1.00 0.00 H new ATOM 0 HA LEU A 13 -0.306 -5.164 2.655 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.214 -2.309 1.746 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.403 -2.891 2.894 1.00 0.00 H new ATOM 0 HG LEU A 13 1.606 -2.913 3.238 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.163 -1.332 5.070 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.622 -0.703 3.495 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.567 -1.344 4.654 1.00 0.00 H new ATOM 0 HD21 LEU A 13 1.195 -3.780 5.501 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -0.534 -3.953 5.115 1.00 0.00 H new ATOM 0 HD23 LEU A 13 0.675 -4.923 4.240 1.00 0.00 H new ATOM 226 N VAL A 14 -1.830 -4.023 -0.030 1.00 0.00 N ATOM 227 CA VAL A 14 -2.993 -4.222 -0.877 1.00 0.00 C ATOM 228 C VAL A 14 -3.295 -5.719 -0.979 1.00 0.00 C ATOM 229 O VAL A 14 -4.439 -6.111 -1.208 1.00 0.00 O ATOM 230 CB VAL A 14 -2.766 -3.565 -2.240 1.00 0.00 C ATOM 231 CG1 VAL A 14 -3.535 -4.301 -3.339 1.00 0.00 C ATOM 232 CG2 VAL A 14 -3.145 -2.083 -2.204 1.00 0.00 C ATOM 0 H VAL A 14 -1.200 -3.281 -0.337 1.00 0.00 H new ATOM 0 HA VAL A 14 -3.869 -3.742 -0.441 1.00 0.00 H new ATOM 0 HB VAL A 14 -1.703 -3.634 -2.472 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -3.356 -3.813 -4.297 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -3.196 -5.336 -3.390 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -4.601 -4.279 -3.114 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.974 -1.640 -3.185 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -4.198 -1.983 -1.939 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -2.534 -1.569 -1.462 1.00 0.00 H new ATOM 242 N GLN A 15 -2.251 -6.514 -0.803 1.00 0.00 N ATOM 243 CA GLN A 15 -2.391 -7.959 -0.871 1.00 0.00 C ATOM 244 C GLN A 15 -3.257 -8.464 0.284 1.00 0.00 C ATOM 245 O GLN A 15 -4.231 -9.183 0.066 1.00 0.00 O ATOM 246 CB GLN A 15 -1.021 -8.642 -0.869 1.00 0.00 C ATOM 247 CG GLN A 15 0.055 -7.716 -1.440 1.00 0.00 C ATOM 248 CD GLN A 15 1.113 -8.513 -2.206 1.00 0.00 C ATOM 249 OE1 GLN A 15 1.221 -8.446 -3.419 1.00 0.00 O ATOM 250 NE2 GLN A 15 1.888 -9.268 -1.432 1.00 0.00 N ATOM 0 H GLN A 15 -1.304 -6.186 -0.613 1.00 0.00 H new ATOM 0 HA GLN A 15 -2.887 -8.213 -1.808 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -0.756 -8.930 0.148 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -1.067 -9.558 -1.458 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -0.405 -6.984 -2.103 1.00 0.00 H new ATOM 0 HG3 GLN A 15 0.528 -7.160 -0.631 1.00 0.00 H new ATOM 0 HE21 GLN A 15 1.745 -9.279 -0.422 1.00 0.00 H new ATOM 0 HE22 GLN A 15 2.626 -9.836 -1.848 1.00 0.00 H new ATOM 259 N ALA A 16 -2.870 -8.068 1.488 1.00 0.00 N ATOM 260 CA ALA A 16 -3.600 -8.471 2.679 1.00 0.00 C ATOM 261 C ALA A 16 -4.955 -7.762 2.706 1.00 0.00 C ATOM 262 O ALA A 16 -5.831 -8.119 3.492 1.00 0.00 O ATOM 263 CB ALA A 16 -2.759 -8.169 3.920 1.00 0.00 C ATOM 0 H ALA A 16 -2.061 -7.473 1.665 1.00 0.00 H new ATOM 0 HA ALA A 16 -3.790 -9.544 2.668 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -3.306 -8.471 4.813 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.820 -8.720 3.866 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -2.550 -7.100 3.967 1.00 0.00 H new ATOM 269 N ASN A 17 -5.085 -6.769 1.838 1.00 0.00 N ATOM 270 CA ASN A 17 -6.319 -6.006 1.753 1.00 0.00 C ATOM 271 C ASN A 17 -7.255 -6.670 0.741 1.00 0.00 C ATOM 272 O ASN A 17 -8.473 -6.656 0.914 1.00 0.00 O ATOM 273 CB ASN A 17 -6.050 -4.576 1.281 1.00 0.00 C ATOM 274 CG ASN A 17 -5.187 -3.818 2.291 1.00 0.00 C ATOM 275 OD1 ASN A 17 -5.678 -3.151 3.187 1.00 0.00 O ATOM 276 ND2 ASN A 17 -3.880 -3.957 2.097 1.00 0.00 N ATOM 0 H ASN A 17 -4.356 -6.475 1.188 1.00 0.00 H new ATOM 0 HA ASN A 17 -6.769 -5.980 2.745 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -5.549 -4.597 0.313 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -6.995 -4.052 1.140 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -3.220 -3.490 2.718 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.537 -4.531 1.327 1.00 0.00 H new ATOM 283 N GLU A 18 -6.651 -7.238 -0.293 1.00 0.00 N ATOM 284 CA GLU A 18 -7.416 -7.905 -1.333 1.00 0.00 C ATOM 285 C GLU A 18 -7.643 -6.960 -2.515 1.00 0.00 C ATOM 286 O GLU A 18 -8.027 -7.398 -3.598 1.00 0.00 O ATOM 287 CB GLU A 18 -8.745 -8.428 -0.785 1.00 0.00 C ATOM 288 CG GLU A 18 -9.902 -7.511 -1.187 1.00 0.00 C ATOM 289 CD GLU A 18 -11.216 -7.982 -0.561 1.00 0.00 C ATOM 290 OE1 GLU A 18 -11.440 -9.211 -0.566 1.00 0.00 O ATOM 291 OE2 GLU A 18 -11.968 -7.100 -0.091 1.00 0.00 O ATOM 0 H GLU A 18 -5.641 -7.250 -0.433 1.00 0.00 H new ATOM 0 HA GLU A 18 -6.843 -8.763 -1.685 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -8.927 -9.435 -1.161 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -8.692 -8.498 0.301 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -9.689 -6.490 -0.870 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -9.997 -7.494 -2.273 1.00 0.00 H new ATOM 299 N ALA A 19 -7.397 -5.682 -2.265 1.00 0.00 N ATOM 300 CA ALA A 19 -7.570 -4.672 -3.295 1.00 0.00 C ATOM 301 C ALA A 19 -8.084 -3.381 -2.656 1.00 0.00 C ATOM 302 O ALA A 19 -8.190 -2.353 -3.323 1.00 0.00 O ATOM 303 CB ALA A 19 -8.513 -5.203 -4.377 1.00 0.00 C ATOM 0 H ALA A 19 -7.079 -5.323 -1.365 1.00 0.00 H new ATOM 0 HA ALA A 19 -6.618 -4.446 -3.775 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -8.643 -4.446 -5.150 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -8.088 -6.104 -4.820 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -9.480 -5.438 -3.933 1.00 0.00 H new ATOM 309 N GLU A 20 -8.389 -3.476 -1.370 1.00 0.00 N ATOM 310 CA GLU A 20 -8.890 -2.328 -0.633 1.00 0.00 C ATOM 311 C GLU A 20 -7.770 -1.310 -0.413 1.00 0.00 C ATOM 312 O GLU A 20 -7.570 -0.414 -1.231 1.00 0.00 O ATOM 313 CB GLU A 20 -9.509 -2.758 0.698 1.00 0.00 C ATOM 314 CG GLU A 20 -10.743 -3.635 0.471 1.00 0.00 C ATOM 315 CD GLU A 20 -11.803 -3.378 1.544 1.00 0.00 C ATOM 316 OE1 GLU A 20 -12.850 -2.801 1.180 1.00 0.00 O ATOM 317 OE2 GLU A 20 -11.542 -3.765 2.703 1.00 0.00 O ATOM 0 H GLU A 20 -8.299 -4.330 -0.820 1.00 0.00 H new ATOM 0 HA GLU A 20 -9.674 -1.855 -1.224 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -8.772 -3.306 1.286 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -9.786 -1.876 1.276 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -11.162 -3.432 -0.515 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -10.454 -4.686 0.484 1.00 0.00 H new ATOM 325 N THR A 21 -7.068 -1.481 0.699 1.00 0.00 N ATOM 326 CA THR A 21 -5.973 -0.588 1.037 1.00 0.00 C ATOM 327 C THR A 21 -5.632 -0.703 2.525 1.00 0.00 C ATOM 328 O THR A 21 -4.459 -0.756 2.893 1.00 0.00 O ATOM 329 CB THR A 21 -6.368 0.828 0.612 1.00 0.00 C ATOM 330 OG1 THR A 21 -5.652 1.672 1.509 1.00 0.00 O ATOM 331 CG2 THR A 21 -7.838 1.137 0.902 1.00 0.00 C ATOM 0 H THR A 21 -7.237 -2.225 1.377 1.00 0.00 H new ATOM 0 HA THR A 21 -5.062 -0.860 0.504 1.00 0.00 H new ATOM 0 HB THR A 21 -6.174 0.955 -0.453 1.00 0.00 H new ATOM 0 HG1 THR A 21 -5.849 2.610 1.303 1.00 0.00 H new ATOM 0 HG21 THR A 21 -8.066 2.154 0.582 1.00 0.00 H new ATOM 0 HG22 THR A 21 -8.471 0.435 0.360 1.00 0.00 H new ATOM 0 HG23 THR A 21 -8.025 1.043 1.972 1.00 0.00 H new ATOM 339 N THR A 22 -6.677 -0.738 3.338 1.00 0.00 N ATOM 340 CA THR A 22 -6.504 -0.845 4.776 1.00 0.00 C ATOM 341 C THR A 22 -7.748 -1.459 5.419 1.00 0.00 C ATOM 342 O THR A 22 -7.663 -2.495 6.079 1.00 0.00 O ATOM 343 CB THR A 22 -6.164 0.545 5.316 1.00 0.00 C ATOM 344 OG1 THR A 22 -4.884 0.831 4.759 1.00 0.00 O ATOM 345 CG2 THR A 22 -5.921 0.544 6.827 1.00 0.00 C ATOM 0 H THR A 22 -7.648 -0.694 3.028 1.00 0.00 H new ATOM 0 HA THR A 22 -5.683 -1.517 5.026 1.00 0.00 H new ATOM 0 HB THR A 22 -6.975 1.234 5.080 1.00 0.00 H new ATOM 0 HG1 THR A 22 -4.458 -0.004 4.472 1.00 0.00 H new ATOM 0 HG21 THR A 22 -5.684 1.555 7.158 1.00 0.00 H new ATOM 0 HG22 THR A 22 -6.818 0.196 7.339 1.00 0.00 H new ATOM 0 HG23 THR A 22 -5.088 -0.119 7.061 1.00 0.00 H new ATOM 353 N THR A 23 -8.874 -0.796 5.205 1.00 0.00 N ATOM 354 CA THR A 23 -10.135 -1.264 5.756 1.00 0.00 C ATOM 355 C THR A 23 -11.183 -1.400 4.649 1.00 0.00 C ATOM 356 O THR A 23 -10.848 -1.372 3.466 1.00 0.00 O ATOM 357 CB THR A 23 -10.549 -0.303 6.871 1.00 0.00 C ATOM 358 OG1 THR A 23 -10.781 0.932 6.198 1.00 0.00 O ATOM 359 CG2 THR A 23 -9.402 0.008 7.834 1.00 0.00 C ATOM 0 H THR A 23 -8.940 0.062 4.657 1.00 0.00 H new ATOM 0 HA THR A 23 -10.033 -2.260 6.187 1.00 0.00 H new ATOM 0 HB THR A 23 -11.383 -0.732 7.427 1.00 0.00 H new ATOM 0 HG1 THR A 23 -11.056 1.612 6.848 1.00 0.00 H new ATOM 0 HG21 THR A 23 -9.751 0.694 8.606 1.00 0.00 H new ATOM 0 HG22 THR A 23 -9.057 -0.915 8.299 1.00 0.00 H new ATOM 0 HG23 THR A 23 -8.580 0.467 7.285 1.00 0.00 H new ATOM 367 N ALA A 24 -12.430 -1.544 5.073 1.00 0.00 N ATOM 368 CA ALA A 24 -13.529 -1.684 4.134 1.00 0.00 C ATOM 369 C ALA A 24 -13.705 -0.374 3.363 1.00 0.00 C ATOM 370 O ALA A 24 -14.103 0.639 3.937 1.00 0.00 O ATOM 371 CB ALA A 24 -14.796 -2.093 4.886 1.00 0.00 C ATOM 0 H ALA A 24 -12.703 -1.567 6.055 1.00 0.00 H new ATOM 0 HA ALA A 24 -13.315 -2.468 3.408 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -15.620 -2.198 4.180 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -14.628 -3.044 5.392 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -15.044 -1.329 5.623 1.00 0.00 H new ATOM 377 N SER A 25 -13.400 -0.436 2.075 1.00 0.00 N ATOM 378 CA SER A 25 -13.521 0.733 1.220 1.00 0.00 C ATOM 379 C SER A 25 -14.893 0.748 0.545 1.00 0.00 C ATOM 380 O SER A 25 -15.015 1.152 -0.611 1.00 0.00 O ATOM 381 CB SER A 25 -12.411 0.763 0.169 1.00 0.00 C ATOM 382 OG SER A 25 -12.019 2.094 -0.156 1.00 0.00 O ATOM 0 H SER A 25 -13.069 -1.277 1.603 1.00 0.00 H new ATOM 0 HA SER A 25 -13.420 1.623 1.841 1.00 0.00 H new ATOM 0 HB2 SER A 25 -11.547 0.211 0.538 1.00 0.00 H new ATOM 0 HB3 SER A 25 -12.752 0.255 -0.733 1.00 0.00 H new ATOM 0 HG SER A 25 -11.307 2.070 -0.829 1.00 0.00 H new TER 388 SER A 25