USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=5 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+ -166:sc= 0 (180deg=-0.169) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= -0.0773 K(o=-0.077,f=-0.9) 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= -0.927 K(o=-0.93,f=-4.4!) USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 180:sc= -1.06 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -17.601 2.808 6.636 1.00 0.00 N ATOM 2 CA ALA A 1 -16.868 4.057 6.505 1.00 0.00 C ATOM 3 C ALA A 1 -15.434 3.756 6.065 1.00 0.00 C ATOM 4 O ALA A 1 -14.905 4.413 5.169 1.00 0.00 O ATOM 5 CB ALA A 1 -16.924 4.824 7.828 1.00 0.00 C ATOM 0 H1 ALA A 1 -18.620 3.008 6.700 1.00 0.00 H new ATOM 0 H2 ALA A 1 -17.417 2.209 5.806 1.00 0.00 H new ATOM 0 H3 ALA A 1 -17.291 2.312 7.496 1.00 0.00 H new ATOM 0 HA ALA A 1 -17.321 4.691 5.743 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -16.374 5.760 7.729 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -17.962 5.038 8.081 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -16.475 4.221 8.617 1.00 0.00 H new ATOM 11 N LYS A 2 -14.845 2.764 6.716 1.00 0.00 N ATOM 12 CA LYS A 2 -13.482 2.369 6.404 1.00 0.00 C ATOM 13 C LYS A 2 -13.406 0.844 6.314 1.00 0.00 C ATOM 14 O LYS A 2 -14.432 0.171 6.237 1.00 0.00 O ATOM 15 CB LYS A 2 -12.504 2.976 7.412 1.00 0.00 C ATOM 16 CG LYS A 2 -12.890 4.417 7.752 1.00 0.00 C ATOM 17 CD LYS A 2 -13.675 4.479 9.064 1.00 0.00 C ATOM 18 CE LYS A 2 -14.011 5.925 9.433 1.00 0.00 C ATOM 19 NZ LYS A 2 -13.672 6.192 10.849 1.00 0.00 N ATOM 0 H LYS A 2 -15.287 2.222 7.458 1.00 0.00 H new ATOM 0 HA LYS A 2 -13.185 2.761 5.431 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -12.493 2.375 8.321 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -11.494 2.953 7.003 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -11.991 5.029 7.832 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -13.490 4.837 6.945 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -14.594 3.901 8.970 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -13.091 4.022 9.863 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -13.461 6.609 8.786 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -15.072 6.112 9.266 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -13.907 7.178 11.082 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -14.216 5.552 11.463 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -12.655 6.034 10.998 1.00 0.00 H new ATOM 33 N VAL A 3 -12.179 0.343 6.329 1.00 0.00 N ATOM 34 CA VAL A 3 -11.955 -1.091 6.250 1.00 0.00 C ATOM 35 C VAL A 3 -12.166 -1.557 4.808 1.00 0.00 C ATOM 36 O VAL A 3 -12.442 -2.731 4.566 1.00 0.00 O ATOM 37 CB VAL A 3 -12.856 -1.817 7.251 1.00 0.00 C ATOM 38 CG1 VAL A 3 -12.347 -3.235 7.519 1.00 0.00 C ATOM 39 CG2 VAL A 3 -12.979 -1.024 8.553 1.00 0.00 C ATOM 0 H VAL A 3 -11.330 0.904 6.395 1.00 0.00 H new ATOM 0 HA VAL A 3 -10.928 -1.333 6.523 1.00 0.00 H new ATOM 0 HB VAL A 3 -13.850 -1.895 6.811 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -13.005 -3.729 8.234 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -12.335 -3.800 6.587 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -11.338 -3.188 7.928 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -13.625 -1.562 9.247 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -11.992 -0.900 8.998 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -13.408 -0.044 8.343 1.00 0.00 H new ATOM 49 N ASN A 4 -12.029 -0.613 3.888 1.00 0.00 N ATOM 50 CA ASN A 4 -12.201 -0.912 2.477 1.00 0.00 C ATOM 51 C ASN A 4 -10.829 -0.991 1.806 1.00 0.00 C ATOM 52 O ASN A 4 -10.449 -0.093 1.055 1.00 0.00 O ATOM 53 CB ASN A 4 -13.009 0.181 1.777 1.00 0.00 C ATOM 54 CG ASN A 4 -13.321 -0.208 0.330 1.00 0.00 C ATOM 55 OD1 ASN A 4 -13.442 -1.372 -0.014 1.00 0.00 O ATOM 56 ND2 ASN A 4 -13.445 0.828 -0.494 1.00 0.00 N ATOM 0 H ASN A 4 -11.801 0.360 4.093 1.00 0.00 H new ATOM 0 HA ASN A 4 -12.732 -1.860 2.395 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -13.939 0.354 2.319 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -12.451 1.117 1.793 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -13.654 0.673 -1.480 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -13.331 1.778 -0.140 1.00 0.00 H new ATOM 63 N ILE A 5 -10.123 -2.073 2.100 1.00 0.00 N ATOM 64 CA ILE A 5 -8.800 -2.280 1.534 1.00 0.00 C ATOM 65 C ILE A 5 -7.967 -1.009 1.716 1.00 0.00 C ATOM 66 O ILE A 5 -6.956 -0.824 1.041 1.00 0.00 O ATOM 67 CB ILE A 5 -8.907 -2.741 0.079 1.00 0.00 C ATOM 68 CG1 ILE A 5 -7.960 -3.912 -0.196 1.00 0.00 C ATOM 69 CG2 ILE A 5 -8.673 -1.576 -0.885 1.00 0.00 C ATOM 70 CD1 ILE A 5 -8.738 -5.161 -0.613 1.00 0.00 C ATOM 0 H ILE A 5 -10.442 -2.816 2.722 1.00 0.00 H new ATOM 0 HA ILE A 5 -8.281 -3.080 2.062 1.00 0.00 H new ATOM 0 HB ILE A 5 -9.922 -3.100 -0.091 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -7.256 -3.638 -0.982 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -7.373 -4.126 0.697 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -8.755 -1.932 -1.912 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -9.420 -0.802 -0.708 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -7.677 -1.163 -0.722 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -8.041 -5.977 -0.802 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -9.423 -5.446 0.185 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -9.305 -4.951 -1.520 1.00 0.00 H new ATOM 82 N LYS A 6 -8.423 -0.168 2.632 1.00 0.00 N ATOM 83 CA LYS A 6 -7.733 1.080 2.913 1.00 0.00 C ATOM 84 C LYS A 6 -6.315 0.774 3.400 1.00 0.00 C ATOM 85 O LYS A 6 -5.362 1.444 3.007 1.00 0.00 O ATOM 86 CB LYS A 6 -8.547 1.936 3.884 1.00 0.00 C ATOM 87 CG LYS A 6 -7.877 3.293 4.113 1.00 0.00 C ATOM 88 CD LYS A 6 -8.631 4.106 5.168 1.00 0.00 C ATOM 89 CE LYS A 6 -9.975 4.594 4.626 1.00 0.00 C ATOM 90 NZ LYS A 6 -10.140 6.043 4.878 1.00 0.00 N ATOM 0 H LYS A 6 -9.262 -0.326 3.190 1.00 0.00 H new ATOM 0 HA LYS A 6 -7.637 1.676 2.005 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -9.552 2.085 3.489 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -8.652 1.413 4.835 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -6.846 3.144 4.432 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -7.843 3.849 3.176 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -8.793 3.495 6.056 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -8.027 4.960 5.475 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -10.036 4.396 3.556 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -10.787 4.042 5.099 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -11.058 6.358 4.504 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -10.103 6.224 5.901 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -9.375 6.567 4.406 1.00 0.00 H new ATOM 104 N PRO A 7 -6.219 -0.264 4.274 1.00 0.00 N ATOM 105 CA PRO A 7 -4.934 -0.666 4.820 1.00 0.00 C ATOM 106 C PRO A 7 -4.107 -1.421 3.777 1.00 0.00 C ATOM 107 O PRO A 7 -2.894 -1.239 3.691 1.00 0.00 O ATOM 108 CB PRO A 7 -5.271 -1.512 6.036 1.00 0.00 C ATOM 109 CG PRO A 7 -6.720 -1.938 5.860 1.00 0.00 C ATOM 110 CD PRO A 7 -7.327 -1.080 4.762 1.00 0.00 C ATOM 0 HA PRO A 7 -4.312 0.184 5.102 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -4.614 -2.379 6.102 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.141 -0.942 6.956 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -6.778 -2.994 5.596 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -7.271 -1.812 6.792 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -7.747 -1.695 3.966 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -8.137 -0.459 5.146 1.00 0.00 H new ATOM 118 N LEU A 8 -4.798 -2.252 3.010 1.00 0.00 N ATOM 119 CA LEU A 8 -4.142 -3.035 1.976 1.00 0.00 C ATOM 120 C LEU A 8 -3.658 -2.102 0.865 1.00 0.00 C ATOM 121 O LEU A 8 -2.543 -2.251 0.365 1.00 0.00 O ATOM 122 CB LEU A 8 -5.065 -4.151 1.482 1.00 0.00 C ATOM 123 CG LEU A 8 -4.462 -5.556 1.451 1.00 0.00 C ATOM 124 CD1 LEU A 8 -4.838 -6.342 2.708 1.00 0.00 C ATOM 125 CD2 LEU A 8 -4.860 -6.295 0.172 1.00 0.00 C ATOM 0 H LEU A 8 -5.804 -2.400 3.084 1.00 0.00 H new ATOM 0 HA LEU A 8 -3.262 -3.535 2.379 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -5.950 -4.171 2.118 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -5.401 -3.899 0.476 1.00 0.00 H new ATOM 0 HG LEU A 8 -3.376 -5.462 1.444 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -4.396 -7.337 2.660 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -4.463 -5.821 3.589 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -5.923 -6.429 2.772 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -4.418 -7.291 0.175 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -5.946 -6.380 0.124 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -4.500 -5.741 -0.695 1.00 0.00 H new ATOM 137 N GLU A 9 -4.517 -1.158 0.511 1.00 0.00 N ATOM 138 CA GLU A 9 -4.192 -0.200 -0.532 1.00 0.00 C ATOM 139 C GLU A 9 -2.799 0.389 -0.294 1.00 0.00 C ATOM 140 O GLU A 9 -2.073 0.676 -1.245 1.00 0.00 O ATOM 141 CB GLU A 9 -5.247 0.904 -0.612 1.00 0.00 C ATOM 142 CG GLU A 9 -6.120 0.739 -1.858 1.00 0.00 C ATOM 143 CD GLU A 9 -5.982 1.946 -2.788 1.00 0.00 C ATOM 144 OE1 GLU A 9 -5.286 1.795 -3.815 1.00 0.00 O ATOM 145 OE2 GLU A 9 -6.576 2.993 -2.451 1.00 0.00 O ATOM 0 H GLU A 9 -5.439 -1.036 0.929 1.00 0.00 H new ATOM 0 HA GLU A 9 -4.188 -0.722 -1.489 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -5.872 0.880 0.280 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -4.758 1.878 -0.632 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -5.834 -0.169 -2.389 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -7.163 0.620 -1.563 1.00 0.00 H new ATOM 153 N ASP A 10 -2.470 0.552 0.978 1.00 0.00 N ATOM 154 CA ASP A 10 -1.178 1.102 1.353 1.00 0.00 C ATOM 155 C ASP A 10 -0.067 0.241 0.746 1.00 0.00 C ATOM 156 O ASP A 10 0.766 0.738 -0.009 1.00 0.00 O ATOM 157 CB ASP A 10 -0.998 1.103 2.872 1.00 0.00 C ATOM 158 CG ASP A 10 0.176 1.939 3.384 1.00 0.00 C ATOM 159 OD1 ASP A 10 -0.086 3.083 3.814 1.00 0.00 O ATOM 160 OD2 ASP A 10 1.310 1.415 3.332 1.00 0.00 O ATOM 0 H ASP A 10 -3.076 0.313 1.763 1.00 0.00 H new ATOM 0 HA ASP A 10 -1.128 2.126 0.984 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -1.915 1.473 3.331 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -0.866 0.074 3.208 1.00 0.00 H new ATOM 166 N LYS A 11 -0.092 -1.036 1.100 1.00 0.00 N ATOM 167 CA LYS A 11 0.901 -1.971 0.601 1.00 0.00 C ATOM 168 C LYS A 11 1.052 -1.788 -0.911 1.00 0.00 C ATOM 169 O LYS A 11 2.089 -2.125 -1.480 1.00 0.00 O ATOM 170 CB LYS A 11 0.549 -3.401 1.015 1.00 0.00 C ATOM 171 CG LYS A 11 1.318 -4.421 0.175 1.00 0.00 C ATOM 172 CD LYS A 11 2.822 -4.147 0.220 1.00 0.00 C ATOM 173 CE LYS A 11 3.524 -4.734 -1.007 1.00 0.00 C ATOM 174 NZ LYS A 11 4.600 -5.662 -0.592 1.00 0.00 N ATOM 0 H LYS A 11 -0.785 -1.445 1.727 1.00 0.00 H new ATOM 0 HA LYS A 11 1.874 -1.766 1.047 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.781 -3.545 2.070 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.523 -3.563 0.899 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.117 -5.427 0.544 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.969 -4.384 -0.857 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.998 -3.072 0.265 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.247 -4.578 1.127 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.801 -5.261 -1.630 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.942 -3.931 -1.614 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 5.067 -6.052 -1.436 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 5.298 -5.149 -0.016 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.192 -6.438 -0.032 1.00 0.00 H new ATOM 188 N ILE A 12 0.002 -1.257 -1.519 1.00 0.00 N ATOM 189 CA ILE A 12 0.004 -1.027 -2.954 1.00 0.00 C ATOM 190 C ILE A 12 0.491 0.396 -3.237 1.00 0.00 C ATOM 191 O ILE A 12 1.184 0.633 -4.224 1.00 0.00 O ATOM 192 CB ILE A 12 -1.372 -1.335 -3.548 1.00 0.00 C ATOM 193 CG1 ILE A 12 -2.193 -2.215 -2.603 1.00 0.00 C ATOM 194 CG2 ILE A 12 -1.240 -1.955 -4.940 1.00 0.00 C ATOM 195 CD1 ILE A 12 -3.454 -2.735 -3.296 1.00 0.00 C ATOM 0 H ILE A 12 -0.857 -0.979 -1.044 1.00 0.00 H new ATOM 0 HA ILE A 12 0.698 -1.707 -3.448 1.00 0.00 H new ATOM 0 HB ILE A 12 -1.913 -0.396 -3.663 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -1.587 -3.055 -2.264 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -2.470 -1.644 -1.717 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -2.232 -2.165 -5.340 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -0.722 -1.260 -5.600 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -0.672 -2.883 -4.873 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -4.020 -3.358 -2.603 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -4.069 -1.893 -3.612 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -3.173 -3.326 -4.168 1.00 0.00 H new ATOM 207 N LEU A 13 0.109 1.305 -2.352 1.00 0.00 N ATOM 208 CA LEU A 13 0.499 2.698 -2.493 1.00 0.00 C ATOM 209 C LEU A 13 1.962 2.858 -2.074 1.00 0.00 C ATOM 210 O LEU A 13 2.667 3.723 -2.591 1.00 0.00 O ATOM 211 CB LEU A 13 -0.465 3.604 -1.725 1.00 0.00 C ATOM 212 CG LEU A 13 0.141 4.399 -0.567 1.00 0.00 C ATOM 213 CD1 LEU A 13 0.689 5.743 -1.050 1.00 0.00 C ATOM 214 CD2 LEU A 13 -0.868 4.567 0.571 1.00 0.00 C ATOM 0 H LEU A 13 -0.467 1.104 -1.534 1.00 0.00 H new ATOM 0 HA LEU A 13 0.430 3.010 -3.535 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.910 4.307 -2.429 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.275 2.990 -1.333 1.00 0.00 H new ATOM 0 HG LEU A 13 0.983 3.833 -0.170 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.114 6.287 -0.206 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.463 5.573 -1.799 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.119 6.328 -1.490 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -0.411 5.136 1.381 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -1.745 5.099 0.204 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -1.167 3.586 0.940 1.00 0.00 H new ATOM 226 N VAL A 14 2.373 2.013 -1.141 1.00 0.00 N ATOM 227 CA VAL A 14 3.739 2.051 -0.646 1.00 0.00 C ATOM 228 C VAL A 14 4.700 1.716 -1.788 1.00 0.00 C ATOM 229 O VAL A 14 5.631 2.471 -2.063 1.00 0.00 O ATOM 230 CB VAL A 14 3.887 1.114 0.554 1.00 0.00 C ATOM 231 CG1 VAL A 14 4.372 -0.269 0.113 1.00 0.00 C ATOM 232 CG2 VAL A 14 4.822 1.713 1.606 1.00 0.00 C ATOM 0 H VAL A 14 1.784 1.298 -0.714 1.00 0.00 H new ATOM 0 HA VAL A 14 3.990 3.051 -0.293 1.00 0.00 H new ATOM 0 HB VAL A 14 2.904 0.995 1.009 1.00 0.00 H new ATOM 0 HG11 VAL A 14 4.469 -0.916 0.985 1.00 0.00 H new ATOM 0 HG12 VAL A 14 3.653 -0.702 -0.582 1.00 0.00 H new ATOM 0 HG13 VAL A 14 5.340 -0.175 -0.379 1.00 0.00 H new ATOM 0 HG21 VAL A 14 4.909 1.027 2.448 1.00 0.00 H new ATOM 0 HG22 VAL A 14 5.806 1.876 1.167 1.00 0.00 H new ATOM 0 HG23 VAL A 14 4.417 2.664 1.953 1.00 0.00 H new ATOM 242 N GLN A 15 4.440 0.582 -2.425 1.00 0.00 N ATOM 243 CA GLN A 15 5.270 0.139 -3.532 1.00 0.00 C ATOM 244 C GLN A 15 5.345 1.223 -4.608 1.00 0.00 C ATOM 245 O GLN A 15 6.377 1.389 -5.257 1.00 0.00 O ATOM 246 CB GLN A 15 4.749 -1.177 -4.113 1.00 0.00 C ATOM 247 CG GLN A 15 5.892 -2.171 -4.330 1.00 0.00 C ATOM 248 CD GLN A 15 6.500 -2.012 -5.725 1.00 0.00 C ATOM 249 OE1 GLN A 15 6.461 -0.954 -6.331 1.00 0.00 O ATOM 250 NE2 GLN A 15 7.064 -3.120 -6.199 1.00 0.00 N ATOM 0 H GLN A 15 3.667 -0.042 -2.195 1.00 0.00 H new ATOM 0 HA GLN A 15 6.278 -0.040 -3.157 1.00 0.00 H new ATOM 0 HB2 GLN A 15 4.010 -1.609 -3.439 1.00 0.00 H new ATOM 0 HB3 GLN A 15 4.244 -0.986 -5.060 1.00 0.00 H new ATOM 0 HG2 GLN A 15 6.662 -2.016 -3.574 1.00 0.00 H new ATOM 0 HG3 GLN A 15 5.522 -3.189 -4.204 1.00 0.00 H new ATOM 0 HE21 GLN A 15 7.062 -3.973 -5.639 1.00 0.00 H new ATOM 0 HE22 GLN A 15 7.498 -3.117 -7.122 1.00 0.00 H new ATOM 259 N ALA A 16 4.238 1.934 -4.764 1.00 0.00 N ATOM 260 CA ALA A 16 4.165 2.998 -5.751 1.00 0.00 C ATOM 261 C ALA A 16 5.257 4.030 -5.464 1.00 0.00 C ATOM 262 O ALA A 16 5.933 4.494 -6.380 1.00 0.00 O ATOM 263 CB ALA A 16 2.764 3.614 -5.736 1.00 0.00 C ATOM 0 H ALA A 16 3.384 1.794 -4.224 1.00 0.00 H new ATOM 0 HA ALA A 16 4.338 2.604 -6.752 1.00 0.00 H new ATOM 0 HB1 ALA A 16 2.709 4.412 -6.476 1.00 0.00 H new ATOM 0 HB2 ALA A 16 2.027 2.847 -5.974 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.557 4.022 -4.747 1.00 0.00 H new ATOM 269 N ASN A 17 5.396 4.359 -4.187 1.00 0.00 N ATOM 270 CA ASN A 17 6.395 5.326 -3.768 1.00 0.00 C ATOM 271 C ASN A 17 7.729 4.612 -3.543 1.00 0.00 C ATOM 272 O ASN A 17 8.749 5.002 -4.111 1.00 0.00 O ATOM 273 CB ASN A 17 5.992 5.999 -2.454 1.00 0.00 C ATOM 274 CG ASN A 17 6.400 7.474 -2.445 1.00 0.00 C ATOM 275 OD1 ASN A 17 7.557 7.824 -2.274 1.00 0.00 O ATOM 276 ND2 ASN A 17 5.390 8.316 -2.638 1.00 0.00 N ATOM 0 H ASN A 17 4.833 3.972 -3.430 1.00 0.00 H new ATOM 0 HA ASN A 17 6.481 6.081 -4.549 1.00 0.00 H new ATOM 0 HB2 ASN A 17 4.914 5.915 -2.314 1.00 0.00 H new ATOM 0 HB3 ASN A 17 6.463 5.483 -1.618 1.00 0.00 H new ATOM 0 HD21 ASN A 17 5.560 9.322 -2.649 1.00 0.00 H new ATOM 0 HD22 ASN A 17 4.445 7.956 -2.775 1.00 0.00 H new ATOM 283 N GLU A 18 7.679 3.578 -2.716 1.00 0.00 N ATOM 284 CA GLU A 18 8.871 2.806 -2.410 1.00 0.00 C ATOM 285 C GLU A 18 9.537 2.325 -3.701 1.00 0.00 C ATOM 286 O GLU A 18 10.699 1.922 -3.691 1.00 0.00 O ATOM 287 CB GLU A 18 8.540 1.627 -1.492 1.00 0.00 C ATOM 288 CG GLU A 18 8.937 1.931 -0.047 1.00 0.00 C ATOM 289 CD GLU A 18 10.004 0.950 0.446 1.00 0.00 C ATOM 290 OE1 GLU A 18 9.602 -0.148 0.891 1.00 0.00 O ATOM 291 OE2 GLU A 18 11.195 1.319 0.367 1.00 0.00 O ATOM 0 H GLU A 18 6.831 3.257 -2.248 1.00 0.00 H new ATOM 0 HA GLU A 18 9.572 3.451 -1.880 1.00 0.00 H new ATOM 0 HB2 GLU A 18 7.473 1.411 -1.542 1.00 0.00 H new ATOM 0 HB3 GLU A 18 9.063 0.735 -1.837 1.00 0.00 H new ATOM 0 HG2 GLU A 18 9.315 2.951 0.023 1.00 0.00 H new ATOM 0 HG3 GLU A 18 8.059 1.872 0.596 1.00 0.00 H new ATOM 299 N ALA A 19 8.773 2.384 -4.782 1.00 0.00 N ATOM 300 CA ALA A 19 9.275 1.960 -6.078 1.00 0.00 C ATOM 301 C ALA A 19 10.395 2.903 -6.519 1.00 0.00 C ATOM 302 O ALA A 19 11.427 2.456 -7.019 1.00 0.00 O ATOM 303 CB ALA A 19 8.122 1.914 -7.082 1.00 0.00 C ATOM 0 H ALA A 19 7.810 2.719 -4.787 1.00 0.00 H new ATOM 0 HA ALA A 19 9.694 0.956 -6.018 1.00 0.00 H new ATOM 0 HB1 ALA A 19 8.499 1.596 -8.054 1.00 0.00 H new ATOM 0 HB2 ALA A 19 7.367 1.208 -6.737 1.00 0.00 H new ATOM 0 HB3 ALA A 19 7.678 2.905 -7.172 1.00 0.00 H new ATOM 309 N GLU A 20 10.156 4.190 -6.319 1.00 0.00 N ATOM 310 CA GLU A 20 11.132 5.201 -6.690 1.00 0.00 C ATOM 311 C GLU A 20 12.254 5.261 -5.652 1.00 0.00 C ATOM 312 O GLU A 20 13.381 4.850 -5.927 1.00 0.00 O ATOM 313 CB GLU A 20 10.468 6.568 -6.859 1.00 0.00 C ATOM 314 CG GLU A 20 11.431 7.569 -7.502 1.00 0.00 C ATOM 315 CD GLU A 20 10.845 8.982 -7.484 1.00 0.00 C ATOM 316 OE1 GLU A 20 11.387 9.812 -6.721 1.00 0.00 O ATOM 317 OE2 GLU A 20 9.869 9.202 -8.232 1.00 0.00 O ATOM 0 H GLU A 20 9.299 4.557 -5.904 1.00 0.00 H new ATOM 0 HA GLU A 20 11.566 4.924 -7.651 1.00 0.00 H new ATOM 0 HB2 GLU A 20 9.575 6.469 -7.476 1.00 0.00 H new ATOM 0 HB3 GLU A 20 10.144 6.942 -5.888 1.00 0.00 H new ATOM 0 HG2 GLU A 20 12.382 7.559 -6.969 1.00 0.00 H new ATOM 0 HG3 GLU A 20 11.639 7.271 -8.530 1.00 0.00 H new ATOM 325 N THR A 21 11.909 5.775 -4.482 1.00 0.00 N ATOM 326 CA THR A 21 12.873 5.894 -3.402 1.00 0.00 C ATOM 327 C THR A 21 13.825 4.697 -3.403 1.00 0.00 C ATOM 328 O THR A 21 13.402 3.562 -3.624 1.00 0.00 O ATOM 329 CB THR A 21 12.099 6.053 -2.092 1.00 0.00 C ATOM 330 OG1 THR A 21 12.424 7.369 -1.654 1.00 0.00 O ATOM 331 CG2 THR A 21 12.635 5.148 -0.981 1.00 0.00 C ATOM 0 H THR A 21 10.974 6.115 -4.258 1.00 0.00 H new ATOM 0 HA THR A 21 13.505 6.773 -3.531 1.00 0.00 H new ATOM 0 HB THR A 21 11.046 5.831 -2.264 1.00 0.00 H new ATOM 0 HG1 THR A 21 11.962 7.556 -0.810 1.00 0.00 H new ATOM 0 HG21 THR A 21 12.050 5.300 -0.074 1.00 0.00 H new ATOM 0 HG22 THR A 21 12.558 4.106 -1.292 1.00 0.00 H new ATOM 0 HG23 THR A 21 13.679 5.392 -0.785 1.00 0.00 H new ATOM 339 N THR A 22 15.094 4.989 -3.155 1.00 0.00 N ATOM 340 CA THR A 22 16.109 3.950 -3.125 1.00 0.00 C ATOM 341 C THR A 22 16.888 4.004 -1.808 1.00 0.00 C ATOM 342 O THR A 22 17.142 2.971 -1.191 1.00 0.00 O ATOM 343 CB THR A 22 16.994 4.119 -4.361 1.00 0.00 C ATOM 344 OG1 THR A 22 17.997 3.119 -4.208 1.00 0.00 O ATOM 345 CG2 THR A 22 17.774 5.435 -4.349 1.00 0.00 C ATOM 0 H THR A 22 15.442 5.930 -2.973 1.00 0.00 H new ATOM 0 HA THR A 22 15.661 2.957 -3.161 1.00 0.00 H new ATOM 0 HB THR A 22 16.377 4.073 -5.258 1.00 0.00 H new ATOM 0 HG1 THR A 22 18.615 3.156 -4.968 1.00 0.00 H new ATOM 0 HG21 THR A 22 18.386 5.504 -5.249 1.00 0.00 H new ATOM 0 HG22 THR A 22 17.076 6.272 -4.320 1.00 0.00 H new ATOM 0 HG23 THR A 22 18.417 5.469 -3.470 1.00 0.00 H new ATOM 353 N THR A 23 17.245 5.219 -1.418 1.00 0.00 N ATOM 354 CA THR A 23 17.989 5.420 -0.186 1.00 0.00 C ATOM 355 C THR A 23 19.039 4.322 -0.012 1.00 0.00 C ATOM 356 O THR A 23 19.332 3.911 1.109 1.00 0.00 O ATOM 357 CB THR A 23 16.985 5.490 0.966 1.00 0.00 C ATOM 358 OG1 THR A 23 16.269 4.261 0.879 1.00 0.00 O ATOM 359 CG2 THR A 23 15.915 6.562 0.748 1.00 0.00 C ATOM 0 H THR A 23 17.033 6.074 -1.933 1.00 0.00 H new ATOM 0 HA THR A 23 18.546 6.357 -0.208 1.00 0.00 H new ATOM 0 HB THR A 23 17.515 5.692 1.897 1.00 0.00 H new ATOM 0 HG1 THR A 23 15.597 4.223 1.592 1.00 0.00 H new ATOM 0 HG21 THR A 23 15.229 6.569 1.595 1.00 0.00 H new ATOM 0 HG22 THR A 23 16.391 7.538 0.659 1.00 0.00 H new ATOM 0 HG23 THR A 23 15.362 6.343 -0.165 1.00 0.00 H new ATOM 367 N ALA A 24 19.578 3.879 -1.139 1.00 0.00 N ATOM 368 CA ALA A 24 20.590 2.837 -1.125 1.00 0.00 C ATOM 369 C ALA A 24 21.953 3.450 -1.455 1.00 0.00 C ATOM 370 O ALA A 24 22.927 3.227 -0.738 1.00 0.00 O ATOM 371 CB ALA A 24 20.196 1.730 -2.105 1.00 0.00 C ATOM 0 H ALA A 24 19.333 4.223 -2.067 1.00 0.00 H new ATOM 0 HA ALA A 24 20.663 2.386 -0.135 1.00 0.00 H new ATOM 0 HB1 ALA A 24 20.955 0.948 -2.095 1.00 0.00 H new ATOM 0 HB2 ALA A 24 19.236 1.307 -1.810 1.00 0.00 H new ATOM 0 HB3 ALA A 24 20.116 2.145 -3.110 1.00 0.00 H new ATOM 377 N SER A 25 21.976 4.211 -2.539 1.00 0.00 N ATOM 378 CA SER A 25 23.203 4.858 -2.973 1.00 0.00 C ATOM 379 C SER A 25 23.922 5.474 -1.771 1.00 0.00 C ATOM 380 O SER A 25 25.064 5.916 -1.887 1.00 0.00 O ATOM 381 CB SER A 25 22.918 5.929 -4.028 1.00 0.00 C ATOM 382 OG SER A 25 24.006 6.089 -4.934 1.00 0.00 O ATOM 0 H SER A 25 21.165 4.394 -3.130 1.00 0.00 H new ATOM 0 HA SER A 25 23.846 4.104 -3.426 1.00 0.00 H new ATOM 0 HB2 SER A 25 22.020 5.660 -4.584 1.00 0.00 H new ATOM 0 HB3 SER A 25 22.715 6.879 -3.534 1.00 0.00 H new ATOM 0 HG SER A 25 23.784 6.780 -5.592 1.00 0.00 H new TER 388 SER A 25