USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 195 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 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 THR OG1 : rot 83:sc= 0.62 USER MOD Single : A 11 LYS NZ :NH3+ 152:sc= -0.043 (180deg=-0.632) USER MOD Single : A 13 MET CE :methyl -146:sc= 0 (180deg=-0.027) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot 88:sc= 1.08 USER MOD Single : A 23 SER OG : rot -5:sc= 1.1 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 16.762 -2.771 3.719 1.00 0.00 N ATOM 2 CA GLU A 1 16.197 -1.409 3.912 1.00 0.00 C ATOM 3 C GLU A 1 16.183 -0.627 2.604 1.00 0.00 C ATOM 4 O GLU A 1 17.205 -0.084 2.183 1.00 0.00 O ATOM 5 CB GLU A 1 17.041 -0.676 4.957 1.00 0.00 C ATOM 6 CG GLU A 1 16.265 0.371 5.740 1.00 0.00 C ATOM 7 CD GLU A 1 17.038 1.663 5.912 1.00 0.00 C ATOM 8 OE1 GLU A 1 17.218 2.385 4.909 1.00 0.00 O ATOM 9 OE2 GLU A 1 17.463 1.954 7.050 1.00 0.00 O ATOM 0 H1 GLU A 1 16.759 -3.280 4.626 1.00 0.00 H new ATOM 0 H2 GLU A 1 16.185 -3.292 3.028 1.00 0.00 H new ATOM 0 H3 GLU A 1 17.738 -2.695 3.368 1.00 0.00 H new ATOM 0 HA GLU A 1 15.165 -1.494 4.253 1.00 0.00 H new ATOM 0 HB2 GLU A 1 17.456 -1.405 5.653 1.00 0.00 H new ATOM 0 HB3 GLU A 1 17.883 -0.195 4.459 1.00 0.00 H new ATOM 0 HG2 GLU A 1 15.326 0.580 5.228 1.00 0.00 H new ATOM 0 HG3 GLU A 1 16.011 -0.029 6.722 1.00 0.00 H new ATOM 18 N SER A 2 15.019 -0.572 1.965 1.00 0.00 N ATOM 19 CA SER A 2 14.873 0.145 0.703 1.00 0.00 C ATOM 20 C SER A 2 13.842 1.267 0.830 1.00 0.00 C ATOM 21 O SER A 2 12.818 1.105 1.494 1.00 0.00 O ATOM 22 CB SER A 2 14.465 -0.819 -0.409 1.00 0.00 C ATOM 23 OG SER A 2 15.450 -0.871 -1.427 1.00 0.00 O ATOM 0 H SER A 2 14.163 -1.015 2.300 1.00 0.00 H new ATOM 0 HA SER A 2 15.836 0.590 0.451 1.00 0.00 H new ATOM 0 HB2 SER A 2 14.314 -1.815 0.007 1.00 0.00 H new ATOM 0 HB3 SER A 2 13.513 -0.504 -0.836 1.00 0.00 H new ATOM 0 HG SER A 2 15.165 -1.496 -2.126 1.00 0.00 H new ATOM 29 N PRO A 3 14.100 2.423 0.194 1.00 0.00 N ATOM 30 CA PRO A 3 13.189 3.569 0.243 1.00 0.00 C ATOM 31 C PRO A 3 11.961 3.372 -0.640 1.00 0.00 C ATOM 32 O PRO A 3 10.837 3.661 -0.231 1.00 0.00 O ATOM 33 CB PRO A 3 14.047 4.719 -0.283 1.00 0.00 C ATOM 34 CG PRO A 3 15.024 4.068 -1.199 1.00 0.00 C ATOM 35 CD PRO A 3 15.299 2.706 -0.620 1.00 0.00 C ATOM 0 HA PRO A 3 12.793 3.735 1.245 1.00 0.00 H new ATOM 0 HB2 PRO A 3 13.442 5.457 -0.809 1.00 0.00 H new ATOM 0 HB3 PRO A 3 14.552 5.241 0.530 1.00 0.00 H new ATOM 0 HG2 PRO A 3 14.618 3.988 -2.207 1.00 0.00 H new ATOM 0 HG3 PRO A 3 15.941 4.653 -1.270 1.00 0.00 H new ATOM 0 HD2 PRO A 3 15.438 1.959 -1.402 1.00 0.00 H new ATOM 0 HD3 PRO A 3 16.204 2.704 -0.013 1.00 0.00 H new ATOM 43 N GLU A 4 12.185 2.880 -1.854 1.00 0.00 N ATOM 44 CA GLU A 4 11.102 2.645 -2.797 1.00 0.00 C ATOM 45 C GLU A 4 10.130 1.598 -2.263 1.00 0.00 C ATOM 46 O GLU A 4 8.927 1.670 -2.512 1.00 0.00 O ATOM 47 CB GLU A 4 11.669 2.192 -4.143 1.00 0.00 C ATOM 48 CG GLU A 4 12.681 1.062 -4.029 1.00 0.00 C ATOM 49 CD GLU A 4 13.979 1.365 -4.751 1.00 0.00 C ATOM 50 OE1 GLU A 4 13.926 1.706 -5.951 1.00 0.00 O ATOM 51 OE2 GLU A 4 15.050 1.261 -4.116 1.00 0.00 O ATOM 0 H GLU A 4 13.110 2.636 -2.207 1.00 0.00 H new ATOM 0 HA GLU A 4 10.558 3.580 -2.931 1.00 0.00 H new ATOM 0 HB2 GLU A 4 10.848 1.870 -4.784 1.00 0.00 H new ATOM 0 HB3 GLU A 4 12.141 3.043 -4.634 1.00 0.00 H new ATOM 0 HG2 GLU A 4 12.891 0.873 -2.976 1.00 0.00 H new ATOM 0 HG3 GLU A 4 12.248 0.149 -4.437 1.00 0.00 H new ATOM 58 N GLN A 5 10.660 0.626 -1.527 1.00 0.00 N ATOM 59 CA GLN A 5 9.840 -0.438 -0.958 1.00 0.00 C ATOM 60 C GLN A 5 8.734 0.135 -0.077 1.00 0.00 C ATOM 61 O GLN A 5 7.621 -0.388 -0.043 1.00 0.00 O ATOM 62 CB GLN A 5 10.709 -1.400 -0.145 1.00 0.00 C ATOM 63 CG GLN A 5 11.252 -2.564 -0.959 1.00 0.00 C ATOM 64 CD GLN A 5 10.800 -3.910 -0.427 1.00 0.00 C ATOM 65 OE1 GLN A 5 9.873 -4.521 -0.959 1.00 0.00 O ATOM 66 NE2 GLN A 5 11.455 -4.380 0.629 1.00 0.00 N ATOM 0 H GLN A 5 11.654 0.553 -1.311 1.00 0.00 H new ATOM 0 HA GLN A 5 9.377 -0.983 -1.780 1.00 0.00 H new ATOM 0 HB2 GLN A 5 11.544 -0.847 0.285 1.00 0.00 H new ATOM 0 HB3 GLN A 5 10.123 -1.791 0.687 1.00 0.00 H new ATOM 0 HG2 GLN A 5 10.929 -2.460 -1.995 1.00 0.00 H new ATOM 0 HG3 GLN A 5 12.341 -2.525 -0.960 1.00 0.00 H new ATOM 0 HE21 GLN A 5 12.217 -3.840 1.038 1.00 0.00 H new ATOM 0 HE22 GLN A 5 11.195 -5.281 1.031 1.00 0.00 H new ATOM 75 N ARG A 6 9.049 1.213 0.634 1.00 0.00 N ATOM 76 CA ARG A 6 8.081 1.856 1.514 1.00 0.00 C ATOM 77 C ARG A 6 6.873 2.351 0.726 1.00 0.00 C ATOM 78 O ARG A 6 5.730 2.038 1.061 1.00 0.00 O ATOM 79 CB ARG A 6 8.734 3.017 2.262 1.00 0.00 C ATOM 80 CG ARG A 6 8.753 2.835 3.771 1.00 0.00 C ATOM 81 CD ARG A 6 8.158 4.036 4.489 1.00 0.00 C ATOM 82 NE ARG A 6 8.103 3.837 5.936 1.00 0.00 N ATOM 83 CZ ARG A 6 7.229 3.038 6.541 1.00 0.00 C ATOM 84 NH1 ARG A 6 6.335 2.361 5.831 1.00 0.00 N ATOM 85 NH2 ARG A 6 7.248 2.914 7.861 1.00 0.00 N ATOM 0 H ARG A 6 9.966 1.659 0.618 1.00 0.00 H new ATOM 0 HA ARG A 6 7.737 1.117 2.238 1.00 0.00 H new ATOM 0 HB2 ARG A 6 9.757 3.138 1.906 1.00 0.00 H new ATOM 0 HB3 ARG A 6 8.202 3.938 2.022 1.00 0.00 H new ATOM 0 HG2 ARG A 6 8.193 1.938 4.037 1.00 0.00 H new ATOM 0 HG3 ARG A 6 9.779 2.682 4.106 1.00 0.00 H new ATOM 0 HD2 ARG A 6 8.753 4.922 4.267 1.00 0.00 H new ATOM 0 HD3 ARG A 6 7.153 4.224 4.110 1.00 0.00 H new ATOM 0 HE ARG A 6 8.774 4.341 6.516 1.00 0.00 H new ATOM 0 HH11 ARG A 6 6.316 2.452 4.815 1.00 0.00 H new ATOM 0 HH12 ARG A 6 5.667 1.750 6.301 1.00 0.00 H new ATOM 0 HH21 ARG A 6 7.933 3.431 8.412 1.00 0.00 H new ATOM 0 HH22 ARG A 6 6.578 2.301 8.325 1.00 0.00 H new ATOM 99 N ALA A 7 7.133 3.126 -0.322 1.00 0.00 N ATOM 100 CA ALA A 7 6.066 3.665 -1.157 1.00 0.00 C ATOM 101 C ALA A 7 5.256 2.548 -1.804 1.00 0.00 C ATOM 102 O ALA A 7 4.033 2.638 -1.912 1.00 0.00 O ATOM 103 CB ALA A 7 6.645 4.585 -2.221 1.00 0.00 C ATOM 0 H ALA A 7 8.073 3.395 -0.613 1.00 0.00 H new ATOM 0 HA ALA A 7 5.395 4.240 -0.520 1.00 0.00 H new ATOM 0 HB1 ALA A 7 5.838 4.981 -2.838 1.00 0.00 H new ATOM 0 HB2 ALA A 7 7.173 5.409 -1.741 1.00 0.00 H new ATOM 0 HB3 ALA A 7 7.339 4.025 -2.847 1.00 0.00 H new ATOM 109 N THR A 8 5.944 1.493 -2.232 1.00 0.00 N ATOM 110 CA THR A 8 5.288 0.360 -2.866 1.00 0.00 C ATOM 111 C THR A 8 4.265 -0.272 -1.929 1.00 0.00 C ATOM 112 O THR A 8 3.068 -0.283 -2.217 1.00 0.00 O ATOM 113 CB THR A 8 6.323 -0.675 -3.281 1.00 0.00 C ATOM 114 OG1 THR A 8 7.542 -0.050 -3.646 1.00 0.00 O ATOM 115 CG2 THR A 8 5.880 -1.534 -4.444 1.00 0.00 C ATOM 0 H THR A 8 6.957 1.402 -2.150 1.00 0.00 H new ATOM 0 HA THR A 8 4.764 0.720 -3.752 1.00 0.00 H new ATOM 0 HB THR A 8 6.454 -1.315 -2.409 1.00 0.00 H new ATOM 0 HG1 THR A 8 8.069 0.134 -2.841 1.00 0.00 H new ATOM 0 HG21 THR A 8 6.665 -2.250 -4.687 1.00 0.00 H new ATOM 0 HG22 THR A 8 4.971 -2.071 -4.174 1.00 0.00 H new ATOM 0 HG23 THR A 8 5.685 -0.901 -5.310 1.00 0.00 H new ATOM 123 N ARG A 9 4.742 -0.793 -0.803 1.00 0.00 N ATOM 124 CA ARG A 9 3.865 -1.420 0.178 1.00 0.00 C ATOM 125 C ARG A 9 2.842 -0.418 0.702 1.00 0.00 C ATOM 126 O ARG A 9 1.710 -0.780 1.024 1.00 0.00 O ATOM 127 CB ARG A 9 4.686 -1.988 1.338 1.00 0.00 C ATOM 128 CG ARG A 9 4.975 -3.475 1.207 1.00 0.00 C ATOM 129 CD ARG A 9 4.092 -4.299 2.131 1.00 0.00 C ATOM 130 NE ARG A 9 4.607 -4.328 3.498 1.00 0.00 N ATOM 131 CZ ARG A 9 5.738 -4.934 3.851 1.00 0.00 C ATOM 132 NH1 ARG A 9 6.476 -5.561 2.943 1.00 0.00 N ATOM 133 NH2 ARG A 9 6.134 -4.912 5.117 1.00 0.00 N ATOM 0 H ARG A 9 5.730 -0.793 -0.548 1.00 0.00 H new ATOM 0 HA ARG A 9 3.333 -2.236 -0.310 1.00 0.00 H new ATOM 0 HB2 ARG A 9 5.630 -1.447 1.403 1.00 0.00 H new ATOM 0 HB3 ARG A 9 4.152 -1.811 2.271 1.00 0.00 H new ATOM 0 HG2 ARG A 9 4.815 -3.788 0.175 1.00 0.00 H new ATOM 0 HG3 ARG A 9 6.023 -3.665 1.439 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.083 -3.886 2.132 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.019 -5.317 1.749 1.00 0.00 H new ATOM 0 HE ARG A 9 4.068 -3.856 4.224 1.00 0.00 H new ATOM 0 HH11 ARG A 9 6.177 -5.580 1.968 1.00 0.00 H new ATOM 0 HH12 ARG A 9 7.342 -6.023 3.220 1.00 0.00 H new ATOM 0 HH21 ARG A 9 5.572 -4.431 5.819 1.00 0.00 H new ATOM 0 HH22 ARG A 9 7.001 -5.376 5.388 1.00 0.00 H new ATOM 147 N LEU A 10 3.250 0.844 0.781 1.00 0.00 N ATOM 148 CA LEU A 10 2.373 1.904 1.261 1.00 0.00 C ATOM 149 C LEU A 10 1.244 2.162 0.269 1.00 0.00 C ATOM 150 O LEU A 10 0.090 2.342 0.658 1.00 0.00 O ATOM 151 CB LEU A 10 3.172 3.188 1.488 1.00 0.00 C ATOM 152 CG LEU A 10 3.894 3.272 2.834 1.00 0.00 C ATOM 153 CD1 LEU A 10 4.959 4.357 2.803 1.00 0.00 C ATOM 154 CD2 LEU A 10 2.900 3.529 3.956 1.00 0.00 C ATOM 0 H LEU A 10 4.184 1.157 0.518 1.00 0.00 H new ATOM 0 HA LEU A 10 1.936 1.584 2.207 1.00 0.00 H new ATOM 0 HB2 LEU A 10 3.909 3.285 0.691 1.00 0.00 H new ATOM 0 HB3 LEU A 10 2.496 4.039 1.402 1.00 0.00 H new ATOM 0 HG LEU A 10 4.385 2.317 3.022 1.00 0.00 H new ATOM 0 HD11 LEU A 10 5.461 4.401 3.769 1.00 0.00 H new ATOM 0 HD12 LEU A 10 5.688 4.129 2.025 1.00 0.00 H new ATOM 0 HD13 LEU A 10 4.492 5.319 2.592 1.00 0.00 H new ATOM 0 HD21 LEU A 10 3.431 3.586 4.906 1.00 0.00 H new ATOM 0 HD22 LEU A 10 2.381 4.470 3.774 1.00 0.00 H new ATOM 0 HD23 LEU A 10 2.175 2.716 3.993 1.00 0.00 H new ATOM 166 N LYS A 11 1.587 2.179 -1.015 1.00 0.00 N ATOM 167 CA LYS A 11 0.606 2.414 -2.066 1.00 0.00 C ATOM 168 C LYS A 11 -0.400 1.270 -2.137 1.00 0.00 C ATOM 169 O LYS A 11 -1.610 1.491 -2.101 1.00 0.00 O ATOM 170 CB LYS A 11 1.306 2.585 -3.417 1.00 0.00 C ATOM 171 CG LYS A 11 1.310 4.019 -3.921 1.00 0.00 C ATOM 172 CD LYS A 11 1.095 4.083 -5.425 1.00 0.00 C ATOM 173 CE LYS A 11 0.170 5.228 -5.808 1.00 0.00 C ATOM 174 NZ LYS A 11 0.526 6.490 -5.103 1.00 0.00 N ATOM 0 H LYS A 11 2.538 2.033 -1.352 1.00 0.00 H new ATOM 0 HA LYS A 11 0.066 3.331 -1.828 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.335 2.236 -3.331 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.815 1.950 -4.155 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.527 4.585 -3.416 1.00 0.00 H new ATOM 0 HG3 LYS A 11 2.259 4.492 -3.668 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.055 4.207 -5.926 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.673 3.141 -5.774 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.218 5.388 -6.885 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.859 4.958 -5.571 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 0.241 7.304 -5.684 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.033 6.528 -4.188 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.553 6.521 -4.944 1.00 0.00 H new ATOM 188 N ARG A 12 0.109 0.045 -2.240 1.00 0.00 N ATOM 189 CA ARG A 12 -0.746 -1.135 -2.318 1.00 0.00 C ATOM 190 C ARG A 12 -1.669 -1.223 -1.107 1.00 0.00 C ATOM 191 O ARG A 12 -2.840 -1.582 -1.231 1.00 0.00 O ATOM 192 CB ARG A 12 0.105 -2.403 -2.417 1.00 0.00 C ATOM 193 CG ARG A 12 -0.574 -3.531 -3.177 1.00 0.00 C ATOM 194 CD ARG A 12 0.177 -4.844 -3.021 1.00 0.00 C ATOM 195 NE ARG A 12 1.610 -4.691 -3.269 1.00 0.00 N ATOM 196 CZ ARG A 12 2.511 -4.453 -2.317 1.00 0.00 C ATOM 197 NH1 ARG A 12 2.138 -4.332 -1.048 1.00 0.00 N ATOM 198 NH2 ARG A 12 3.792 -4.334 -2.636 1.00 0.00 N ATOM 0 H ARG A 12 1.109 -0.156 -2.271 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.360 -1.046 -3.214 1.00 0.00 H new ATOM 0 HB2 ARG A 12 1.048 -2.161 -2.908 1.00 0.00 H new ATOM 0 HB3 ARG A 12 0.348 -2.747 -1.412 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -1.595 -3.650 -2.816 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -0.638 -3.271 -4.234 1.00 0.00 H new ATOM 0 HD2 ARG A 12 0.023 -5.232 -2.014 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -0.233 -5.580 -3.712 1.00 0.00 H new ATOM 0 HE ARG A 12 1.940 -4.772 -4.231 1.00 0.00 H new ATOM 0 HH11 ARG A 12 1.154 -4.421 -0.795 1.00 0.00 H new ATOM 0 HH12 ARG A 12 2.836 -4.150 -0.327 1.00 0.00 H new ATOM 0 HH21 ARG A 12 4.086 -4.425 -3.609 1.00 0.00 H new ATOM 0 HH22 ARG A 12 4.484 -4.152 -1.909 1.00 0.00 H new ATOM 212 N MET A 13 -1.135 -0.895 0.064 1.00 0.00 N ATOM 213 CA MET A 13 -1.911 -0.938 1.296 1.00 0.00 C ATOM 214 C MET A 13 -3.022 0.107 1.277 1.00 0.00 C ATOM 215 O MET A 13 -4.140 -0.153 1.724 1.00 0.00 O ATOM 216 CB MET A 13 -1.003 -0.711 2.506 1.00 0.00 C ATOM 217 CG MET A 13 -1.583 -1.237 3.809 1.00 0.00 C ATOM 218 SD MET A 13 -2.596 -0.013 4.662 1.00 0.00 S ATOM 219 CE MET A 13 -1.332 1.018 5.400 1.00 0.00 C ATOM 0 H MET A 13 -0.167 -0.596 0.185 1.00 0.00 H new ATOM 0 HA MET A 13 -2.366 -1.925 1.373 1.00 0.00 H new ATOM 0 HB2 MET A 13 -0.043 -1.193 2.325 1.00 0.00 H new ATOM 0 HB3 MET A 13 -0.809 0.357 2.609 1.00 0.00 H new ATOM 0 HG2 MET A 13 -2.185 -2.122 3.603 1.00 0.00 H new ATOM 0 HG3 MET A 13 -0.770 -1.550 4.464 1.00 0.00 H new ATOM 0 HE1 MET A 13 -1.683 1.391 6.362 1.00 0.00 H new ATOM 0 HE2 MET A 13 -0.424 0.432 5.547 1.00 0.00 H new ATOM 0 HE3 MET A 13 -1.118 1.859 4.741 1.00 0.00 H new ATOM 229 N SER A 14 -2.707 1.290 0.760 1.00 0.00 N ATOM 230 CA SER A 14 -3.678 2.374 0.687 1.00 0.00 C ATOM 231 C SER A 14 -4.777 2.056 -0.318 1.00 0.00 C ATOM 232 O SER A 14 -5.954 1.988 0.036 1.00 0.00 O ATOM 233 CB SER A 14 -2.986 3.685 0.309 1.00 0.00 C ATOM 234 OG SER A 14 -3.837 4.795 0.534 1.00 0.00 O ATOM 0 H SER A 14 -1.787 1.522 0.386 1.00 0.00 H new ATOM 0 HA SER A 14 -4.134 2.484 1.671 1.00 0.00 H new ATOM 0 HB2 SER A 14 -2.073 3.799 0.893 1.00 0.00 H new ATOM 0 HB3 SER A 14 -2.692 3.655 -0.740 1.00 0.00 H new ATOM 0 HG SER A 14 -3.370 5.620 0.286 1.00 0.00 H new ATOM 240 N GLU A 15 -4.387 1.857 -1.572 1.00 0.00 N ATOM 241 CA GLU A 15 -5.340 1.540 -2.627 1.00 0.00 C ATOM 242 C GLU A 15 -6.250 0.395 -2.197 1.00 0.00 C ATOM 243 O GLU A 15 -7.456 0.416 -2.447 1.00 0.00 O ATOM 244 CB GLU A 15 -4.601 1.171 -3.913 1.00 0.00 C ATOM 245 CG GLU A 15 -3.431 0.225 -3.696 1.00 0.00 C ATOM 246 CD GLU A 15 -3.656 -1.136 -4.326 1.00 0.00 C ATOM 247 OE1 GLU A 15 -3.424 -1.272 -5.546 1.00 0.00 O ATOM 248 OE2 GLU A 15 -4.063 -2.067 -3.599 1.00 0.00 O ATOM 0 H GLU A 15 -3.417 1.910 -1.882 1.00 0.00 H new ATOM 0 HA GLU A 15 -5.955 2.421 -2.814 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -5.305 0.711 -4.607 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -4.237 2.083 -4.386 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -2.527 0.669 -4.113 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -3.261 0.102 -2.626 1.00 0.00 H new ATOM 255 N TYR A 16 -5.663 -0.595 -1.534 1.00 0.00 N ATOM 256 CA TYR A 16 -6.414 -1.742 -1.050 1.00 0.00 C ATOM 257 C TYR A 16 -7.393 -1.313 0.034 1.00 0.00 C ATOM 258 O TYR A 16 -8.597 -1.544 -0.072 1.00 0.00 O ATOM 259 CB TYR A 16 -5.464 -2.806 -0.499 1.00 0.00 C ATOM 260 CG TYR A 16 -6.123 -4.148 -0.271 1.00 0.00 C ATOM 261 CD1 TYR A 16 -6.249 -5.066 -1.306 1.00 0.00 C ATOM 262 CD2 TYR A 16 -6.618 -4.495 0.979 1.00 0.00 C ATOM 263 CE1 TYR A 16 -6.851 -6.293 -1.101 1.00 0.00 C ATOM 264 CE2 TYR A 16 -7.221 -5.721 1.192 1.00 0.00 C ATOM 265 CZ TYR A 16 -7.335 -6.616 0.149 1.00 0.00 C ATOM 266 OH TYR A 16 -7.935 -7.836 0.357 1.00 0.00 O ATOM 0 H TYR A 16 -4.666 -0.624 -1.320 1.00 0.00 H new ATOM 0 HA TYR A 16 -6.973 -2.165 -1.885 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -4.632 -2.932 -1.192 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -5.043 -2.453 0.442 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -5.871 -4.817 -2.286 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -6.531 -3.796 1.798 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -6.942 -6.996 -1.916 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -7.601 -5.976 2.170 1.00 0.00 H new ATOM 0 HH TYR A 16 -8.219 -7.906 1.292 1.00 0.00 H new ATOM 276 N ALA A 17 -6.864 -0.677 1.076 1.00 0.00 N ATOM 277 CA ALA A 17 -7.685 -0.203 2.185 1.00 0.00 C ATOM 278 C ALA A 17 -8.826 0.672 1.683 1.00 0.00 C ATOM 279 O ALA A 17 -9.973 0.516 2.102 1.00 0.00 O ATOM 280 CB ALA A 17 -6.829 0.563 3.183 1.00 0.00 C ATOM 0 H ALA A 17 -5.869 -0.478 1.175 1.00 0.00 H new ATOM 0 HA ALA A 17 -8.118 -1.070 2.684 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -7.453 0.911 4.006 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -6.049 -0.092 3.571 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -6.371 1.419 2.688 1.00 0.00 H new ATOM 286 N ALA A 18 -8.505 1.587 0.775 1.00 0.00 N ATOM 287 CA ALA A 18 -9.503 2.484 0.206 1.00 0.00 C ATOM 288 C ALA A 18 -10.621 1.694 -0.461 1.00 0.00 C ATOM 289 O ALA A 18 -11.771 1.732 -0.025 1.00 0.00 O ATOM 290 CB ALA A 18 -8.854 3.423 -0.797 1.00 0.00 C ATOM 0 H ALA A 18 -7.560 1.727 0.417 1.00 0.00 H new ATOM 0 HA ALA A 18 -9.935 3.074 1.015 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -9.610 4.088 -1.215 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -8.086 4.014 -0.298 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -8.399 2.841 -1.599 1.00 0.00 H new ATOM 296 N LYS A 19 -10.271 0.977 -1.523 1.00 0.00 N ATOM 297 CA LYS A 19 -11.238 0.170 -2.262 1.00 0.00 C ATOM 298 C LYS A 19 -12.034 -0.734 -1.324 1.00 0.00 C ATOM 299 O LYS A 19 -13.259 -0.819 -1.420 1.00 0.00 O ATOM 300 CB LYS A 19 -10.522 -0.674 -3.320 1.00 0.00 C ATOM 301 CG LYS A 19 -11.166 -0.599 -4.695 1.00 0.00 C ATOM 302 CD LYS A 19 -10.799 -1.802 -5.549 1.00 0.00 C ATOM 303 CE LYS A 19 -11.927 -2.821 -5.590 1.00 0.00 C ATOM 304 NZ LYS A 19 -11.693 -3.867 -6.625 1.00 0.00 N ATOM 0 H LYS A 19 -9.321 0.938 -1.893 1.00 0.00 H new ATOM 0 HA LYS A 19 -11.936 0.847 -2.754 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -9.485 -0.345 -3.395 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -10.504 -1.713 -2.993 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -12.249 -0.545 -4.588 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -10.849 0.315 -5.197 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -10.567 -1.473 -6.562 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -9.898 -2.270 -5.152 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -12.026 -3.293 -4.612 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -12.869 -2.312 -5.795 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -12.484 -4.542 -6.621 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -11.624 -3.420 -7.561 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -10.807 -4.370 -6.416 1.00 0.00 H new ATOM 318 N ARG A 20 -11.332 -1.410 -0.419 1.00 0.00 N ATOM 319 CA ARG A 20 -11.976 -2.308 0.532 1.00 0.00 C ATOM 320 C ARG A 20 -12.907 -1.543 1.466 1.00 0.00 C ATOM 321 O ARG A 20 -14.074 -1.900 1.626 1.00 0.00 O ATOM 322 CB ARG A 20 -10.927 -3.063 1.343 1.00 0.00 C ATOM 323 CG ARG A 20 -10.666 -4.472 0.838 1.00 0.00 C ATOM 324 CD ARG A 20 -11.893 -5.356 0.994 1.00 0.00 C ATOM 325 NE ARG A 20 -12.359 -5.405 2.378 1.00 0.00 N ATOM 326 CZ ARG A 20 -11.795 -6.153 3.324 1.00 0.00 C ATOM 327 NH1 ARG A 20 -10.747 -6.916 3.039 1.00 0.00 N ATOM 328 NH2 ARG A 20 -12.280 -6.138 4.558 1.00 0.00 N ATOM 0 H ARG A 20 -10.318 -1.352 -0.325 1.00 0.00 H new ATOM 0 HA ARG A 20 -12.572 -3.024 -0.033 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -9.993 -2.501 1.326 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -11.250 -3.113 2.383 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -10.374 -4.435 -0.211 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -9.831 -4.907 1.386 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -12.693 -4.982 0.355 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -11.659 -6.365 0.654 1.00 0.00 H new ATOM 0 HE ARG A 20 -13.163 -4.833 2.634 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -10.370 -6.931 2.091 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -10.319 -7.487 3.768 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -13.085 -5.553 4.782 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -11.848 -6.711 5.283 1.00 0.00 H new ATOM 342 N LEU A 21 -12.380 -0.491 2.081 1.00 0.00 N ATOM 343 CA LEU A 21 -13.160 0.328 3.004 1.00 0.00 C ATOM 344 C LEU A 21 -14.443 0.827 2.348 1.00 0.00 C ATOM 345 O LEU A 21 -15.529 0.708 2.915 1.00 0.00 O ATOM 346 CB LEU A 21 -12.327 1.515 3.492 1.00 0.00 C ATOM 347 CG LEU A 21 -11.469 1.239 4.728 1.00 0.00 C ATOM 348 CD1 LEU A 21 -10.312 2.223 4.805 1.00 0.00 C ATOM 349 CD2 LEU A 21 -12.316 1.308 5.989 1.00 0.00 C ATOM 0 H LEU A 21 -11.415 -0.184 1.958 1.00 0.00 H new ATOM 0 HA LEU A 21 -13.432 -0.294 3.857 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -11.675 1.840 2.681 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -12.999 2.345 3.713 1.00 0.00 H new ATOM 0 HG LEU A 21 -11.057 0.233 4.645 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -9.713 2.011 5.691 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -9.691 2.125 3.915 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -10.702 3.239 4.865 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -11.690 1.109 6.859 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -12.756 2.301 6.078 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -13.110 0.563 5.935 1.00 0.00 H new ATOM 361 N SER A 22 -14.309 1.383 1.151 1.00 0.00 N ATOM 362 CA SER A 22 -15.456 1.900 0.416 1.00 0.00 C ATOM 363 C SER A 22 -16.439 0.782 0.086 1.00 0.00 C ATOM 364 O SER A 22 -17.560 0.757 0.595 1.00 0.00 O ATOM 365 CB SER A 22 -14.996 2.586 -0.872 1.00 0.00 C ATOM 366 OG SER A 22 -13.696 3.131 -0.723 1.00 0.00 O ATOM 0 H SER A 22 -13.417 1.488 0.668 1.00 0.00 H new ATOM 0 HA SER A 22 -15.962 2.630 1.048 1.00 0.00 H new ATOM 0 HB2 SER A 22 -15.001 1.868 -1.692 1.00 0.00 H new ATOM 0 HB3 SER A 22 -15.697 3.377 -1.137 1.00 0.00 H new ATOM 0 HG SER A 22 -13.028 2.450 -0.948 1.00 0.00 H new ATOM 372 N SER A 23 -16.012 -0.143 -0.768 1.00 0.00 N ATOM 373 CA SER A 23 -16.854 -1.265 -1.165 1.00 0.00 C ATOM 374 C SER A 23 -18.132 -0.776 -1.837 1.00 0.00 C ATOM 375 O SER A 23 -18.298 0.456 -1.967 1.00 0.00 O ATOM 376 CB SER A 23 -17.200 -2.125 0.052 1.00 0.00 C ATOM 377 OG SER A 23 -18.140 -3.131 -0.285 1.00 0.00 O ATOM 378 OXT SER A 23 -18.957 -1.628 -2.229 1.00 0.00 O ATOM 0 H SER A 23 -15.087 -0.137 -1.198 1.00 0.00 H new ATOM 0 HA SER A 23 -16.297 -1.869 -1.882 1.00 0.00 H new ATOM 0 HB2 SER A 23 -16.294 -2.586 0.445 1.00 0.00 H new ATOM 0 HB3 SER A 23 -17.605 -1.495 0.843 1.00 0.00 H new ATOM 0 HG SER A 23 -18.434 -3.007 -1.212 1.00 0.00 H new TER 384 SER A 23