USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 178 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 NoAdj-H: A 25 LYS HZ1 : A 25 LYS NZ : A 22 GLU CD :(NH2R) USER MOD NoAdj-H: A 25 LYS HZ2 : A 25 LYS NZ : A 22 GLU CD :(NH2R) USER MOD Single : A 1 ASP N :NH3+ -173:sc= -1.08 (180deg=-1.22) USER MOD Single : A 3 THR OG1 : rot 180:sc= -0.161 USER MOD Single : A 5 HIS : no HD1:sc= 0 X(o=0,f=-0.15) USER MOD Single : A 18 GLN :FLIP amide:sc= 0 F(o=-0.8,f=0) USER MOD Single : A 21 GLN : amide:sc= -0.616 X(o=-0.62,f=-0.44) USER MOD Single : A 24 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 25 LYS NZ :NH3+ 175:sc= -22.4! (180deg=-23.1!) USER MOD Single : A 26 ASN : amide:sc= -1.47! C(o=-1.5!,f=-1.9!) USER MOD Single : A 28 LYS NZ :NH3+ -166:sc= -0.234 (180deg=-0.944) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -13.392 8.578 -6.254 1.00 0.00 N ATOM 2 CA ASP A 1 -13.964 9.303 -5.133 1.00 0.00 C ATOM 3 C ASP A 1 -13.386 8.754 -3.827 1.00 0.00 C ATOM 4 O ASP A 1 -14.121 8.516 -2.870 1.00 0.00 O ATOM 5 CB ASP A 1 -15.484 9.132 -5.086 1.00 0.00 C ATOM 6 CG ASP A 1 -16.238 10.254 -4.370 1.00 0.00 C ATOM 7 OD1 ASP A 1 -15.567 11.238 -3.991 1.00 0.00 O ATOM 8 OD2 ASP A 1 -17.469 10.104 -4.218 1.00 0.00 O ATOM 0 H1 ASP A 1 -13.690 9.025 -7.145 1.00 0.00 H new ATOM 0 H2 ASP A 1 -12.354 8.598 -6.187 1.00 0.00 H new ATOM 0 H3 ASP A 1 -13.721 7.592 -6.234 1.00 0.00 H new ATOM 0 HA ASP A 1 -13.723 10.359 -5.255 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -15.858 9.057 -6.107 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -15.713 8.188 -4.592 1.00 0.00 H new ATOM 12 N LEU A 2 -12.074 8.568 -3.830 1.00 0.00 N ATOM 13 CA LEU A 2 -11.388 8.053 -2.658 1.00 0.00 C ATOM 14 C LEU A 2 -9.881 8.027 -2.922 1.00 0.00 C ATOM 15 O LEU A 2 -9.086 8.296 -2.025 1.00 0.00 O ATOM 16 CB LEU A 2 -11.964 6.693 -2.257 1.00 0.00 C ATOM 17 CG LEU A 2 -11.859 5.583 -3.305 1.00 0.00 C ATOM 18 CD1 LEU A 2 -12.561 5.988 -4.603 1.00 0.00 C ATOM 19 CD2 LEU A 2 -10.400 5.189 -3.544 1.00 0.00 C ATOM 0 H LEU A 2 -11.468 8.765 -4.626 1.00 0.00 H new ATOM 0 HA LEU A 2 -11.550 8.710 -1.803 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -11.457 6.359 -1.351 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -13.015 6.827 -2.003 1.00 0.00 H new ATOM 0 HG LEU A 2 -12.372 4.701 -2.920 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -12.472 5.182 -5.332 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -13.615 6.181 -4.402 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -12.097 6.890 -5.001 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -10.355 4.398 -4.293 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -9.842 6.056 -3.897 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -9.962 4.831 -2.612 1.00 0.00 H new ATOM 30 N THR A 3 -9.536 7.704 -4.160 1.00 0.00 N ATOM 31 CA THR A 3 -8.139 7.641 -4.555 1.00 0.00 C ATOM 32 C THR A 3 -7.510 9.036 -4.515 1.00 0.00 C ATOM 33 O THR A 3 -6.601 9.290 -3.728 1.00 0.00 O ATOM 34 CB THR A 3 -8.064 6.979 -5.931 1.00 0.00 C ATOM 35 OG1 THR A 3 -8.212 5.590 -5.657 1.00 0.00 O ATOM 36 CG2 THR A 3 -6.674 7.089 -6.561 1.00 0.00 C ATOM 0 H THR A 3 -10.200 7.483 -4.902 1.00 0.00 H new ATOM 0 HA THR A 3 -7.558 7.037 -3.858 1.00 0.00 H new ATOM 0 HB THR A 3 -8.799 7.437 -6.593 1.00 0.00 H new ATOM 0 HG1 THR A 3 -8.177 5.085 -6.496 1.00 0.00 H new ATOM 0 HG21 THR A 3 -6.677 6.603 -7.536 1.00 0.00 H new ATOM 0 HG22 THR A 3 -6.411 8.140 -6.680 1.00 0.00 H new ATOM 0 HG23 THR A 3 -5.942 6.603 -5.915 1.00 0.00 H new ATOM 64 N HIS A 5 -8.277 11.375 -3.166 1.00 0.00 N ATOM 65 CA HIS A 5 -8.322 11.881 -1.805 1.00 0.00 C ATOM 66 C HIS A 5 -7.090 11.400 -1.036 1.00 0.00 C ATOM 67 O HIS A 5 -6.552 12.124 -0.200 1.00 0.00 O ATOM 68 CB HIS A 5 -9.635 11.490 -1.123 1.00 0.00 C ATOM 69 CG HIS A 5 -10.272 12.606 -0.330 1.00 0.00 C ATOM 70 ND1 HIS A 5 -10.700 13.789 -0.910 1.00 0.00 N ATOM 71 CD2 HIS A 5 -10.551 12.708 1.001 1.00 0.00 C ATOM 72 CE1 HIS A 5 -11.209 14.559 0.040 1.00 0.00 C ATOM 73 NE2 HIS A 5 -11.116 13.887 1.224 1.00 0.00 N ATOM 0 HA HIS A 5 -8.296 12.971 -1.819 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -10.339 11.150 -1.882 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -9.450 10.646 -0.459 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -10.346 11.955 1.748 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -11.625 15.546 -0.098 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -11.429 14.234 2.131 1.00 0.00 H new ATOM 81 N LEU A 6 -6.678 10.180 -1.348 1.00 0.00 N ATOM 82 CA LEU A 6 -5.518 9.592 -0.698 1.00 0.00 C ATOM 83 C LEU A 6 -4.273 10.410 -1.049 1.00 0.00 C ATOM 84 O LEU A 6 -4.080 11.507 -0.529 1.00 0.00 O ATOM 85 CB LEU A 6 -5.400 8.109 -1.053 1.00 0.00 C ATOM 86 CG LEU A 6 -6.593 7.231 -0.673 1.00 0.00 C ATOM 87 CD1 LEU A 6 -6.149 5.794 -0.391 1.00 0.00 C ATOM 88 CD2 LEU A 6 -7.365 7.833 0.503 1.00 0.00 C ATOM 0 H LEU A 6 -7.126 9.582 -2.042 1.00 0.00 H new ATOM 0 HA LEU A 6 -5.629 9.629 0.386 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -5.240 8.025 -2.128 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -4.510 7.709 -0.566 1.00 0.00 H new ATOM 0 HG LEU A 6 -7.275 7.197 -1.522 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -7.017 5.191 -0.123 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -5.678 5.377 -1.281 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -5.435 5.789 0.433 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -8.208 7.189 0.753 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -6.705 7.918 1.366 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -7.733 8.822 0.229 1.00 0.00 H new ATOM 99 N LEU A 7 -3.462 9.844 -1.930 1.00 0.00 N ATOM 100 CA LEU A 7 -2.242 10.507 -2.357 1.00 0.00 C ATOM 101 C LEU A 7 -1.798 11.496 -1.277 1.00 0.00 C ATOM 102 O LEU A 7 -1.722 11.143 -0.101 1.00 0.00 O ATOM 103 CB LEU A 7 -2.432 11.146 -3.733 1.00 0.00 C ATOM 104 CG LEU A 7 -2.882 10.205 -4.854 1.00 0.00 C ATOM 105 CD1 LEU A 7 -2.983 10.948 -6.187 1.00 0.00 C ATOM 106 CD2 LEU A 7 -1.963 8.985 -4.946 1.00 0.00 C ATOM 0 H LEU A 7 -3.626 8.934 -2.360 1.00 0.00 H new ATOM 0 HA LEU A 7 -1.437 9.781 -2.476 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -3.166 11.947 -3.641 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -1.491 11.609 -4.030 1.00 0.00 H new ATOM 0 HG LEU A 7 -3.880 9.840 -4.613 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -3.304 10.256 -6.966 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -3.708 11.757 -6.099 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -2.009 11.361 -6.448 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -2.304 8.332 -5.750 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -0.944 9.312 -5.152 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -1.986 8.440 -4.002 1.00 0.00 H new ATOM 117 N ARG A 8 -1.518 12.714 -1.713 1.00 0.00 N ATOM 118 CA ARG A 8 -1.085 13.756 -0.799 1.00 0.00 C ATOM 119 C ARG A 8 -0.174 13.168 0.282 1.00 0.00 C ATOM 120 O ARG A 8 1.032 13.043 0.081 1.00 0.00 O ATOM 121 CB ARG A 8 -2.281 14.437 -0.133 1.00 0.00 C ATOM 122 CG ARG A 8 -3.013 15.349 -1.119 1.00 0.00 C ATOM 123 CD ARG A 8 -2.129 16.526 -1.538 1.00 0.00 C ATOM 124 NE ARG A 8 -2.111 16.646 -3.013 1.00 0.00 N ATOM 125 CZ ARG A 8 -3.030 17.317 -3.723 1.00 0.00 C ATOM 126 NH1 ARG A 8 -4.043 17.929 -3.098 1.00 0.00 N ATOM 127 NH2 ARG A 8 -2.934 17.373 -5.059 1.00 0.00 N ATOM 0 H ARG A 8 -1.583 13.003 -2.689 1.00 0.00 H new ATOM 0 HA ARG A 8 -0.536 14.498 -1.378 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -2.968 13.682 0.248 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -1.942 15.020 0.723 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -3.305 14.778 -2.000 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -3.930 15.723 -0.663 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -2.503 17.449 -1.094 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -1.115 16.381 -1.164 1.00 0.00 H new ATOM 0 HE ARG A 8 -1.353 16.190 -3.521 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -4.116 17.885 -2.082 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -4.742 18.439 -3.638 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -2.162 16.905 -5.535 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -3.633 17.883 -5.600 1.00 0.00 H new ATOM 138 N GLU A 9 -0.789 12.825 1.406 1.00 0.00 N ATOM 139 CA GLU A 9 -0.049 12.253 2.517 1.00 0.00 C ATOM 140 C GLU A 9 0.852 11.118 2.029 1.00 0.00 C ATOM 141 O GLU A 9 1.961 10.940 2.531 1.00 0.00 O ATOM 142 CB GLU A 9 -0.998 11.767 3.614 1.00 0.00 C ATOM 143 CG GLU A 9 -1.828 10.575 3.133 1.00 0.00 C ATOM 144 CD GLU A 9 -3.167 10.507 3.868 1.00 0.00 C ATOM 145 OE1 GLU A 9 -3.170 10.825 5.076 1.00 0.00 O ATOM 146 OE2 GLU A 9 -4.161 10.138 3.204 1.00 0.00 O ATOM 0 H GLU A 9 -1.790 12.933 1.570 1.00 0.00 H new ATOM 0 HA GLU A 9 0.583 13.031 2.946 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -0.424 11.483 4.496 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -1.661 12.579 3.913 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -2.002 10.658 2.060 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -1.273 9.651 3.296 1.00 0.00 H new ATOM 151 N VAL A 10 0.342 10.378 1.055 1.00 0.00 N ATOM 152 CA VAL A 10 1.088 9.264 0.493 1.00 0.00 C ATOM 153 C VAL A 10 2.232 9.805 -0.367 1.00 0.00 C ATOM 154 O VAL A 10 3.402 9.573 -0.064 1.00 0.00 O ATOM 155 CB VAL A 10 0.143 8.342 -0.281 1.00 0.00 C ATOM 156 CG1 VAL A 10 0.856 7.052 -0.698 1.00 0.00 C ATOM 157 CG2 VAL A 10 -1.114 8.033 0.535 1.00 0.00 C ATOM 0 H VAL A 10 -0.578 10.528 0.641 1.00 0.00 H new ATOM 0 HA VAL A 10 1.533 8.662 1.285 1.00 0.00 H new ATOM 0 HB VAL A 10 -0.166 8.864 -1.187 1.00 0.00 H new ATOM 0 HG11 VAL A 10 0.163 6.414 -1.246 1.00 0.00 H new ATOM 0 HG12 VAL A 10 1.706 7.296 -1.335 1.00 0.00 H new ATOM 0 HG13 VAL A 10 1.207 6.527 0.190 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -1.768 7.376 -0.039 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -0.832 7.541 1.466 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -1.639 8.961 0.760 1.00 0.00 H new ATOM 167 N LEU A 11 1.856 10.514 -1.420 1.00 0.00 N ATOM 168 CA LEU A 11 2.836 11.088 -2.325 1.00 0.00 C ATOM 169 C LEU A 11 3.937 11.772 -1.510 1.00 0.00 C ATOM 170 O LEU A 11 5.104 11.755 -1.898 1.00 0.00 O ATOM 171 CB LEU A 11 2.156 12.014 -3.335 1.00 0.00 C ATOM 172 CG LEU A 11 1.404 11.324 -4.475 1.00 0.00 C ATOM 173 CD1 LEU A 11 0.569 12.330 -5.269 1.00 0.00 C ATOM 174 CD2 LEU A 11 2.366 10.543 -5.374 1.00 0.00 C ATOM 0 H LEU A 11 0.885 10.704 -1.667 1.00 0.00 H new ATOM 0 HA LEU A 11 3.313 10.305 -2.915 1.00 0.00 H new ATOM 0 HB2 LEU A 11 1.455 12.653 -2.798 1.00 0.00 H new ATOM 0 HB3 LEU A 11 2.914 12.666 -3.768 1.00 0.00 H new ATOM 0 HG LEU A 11 0.712 10.603 -4.040 1.00 0.00 H new ATOM 0 HD11 LEU A 11 0.045 11.814 -6.073 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.157 12.803 -4.608 1.00 0.00 H new ATOM 0 HD13 LEU A 11 1.223 13.092 -5.693 1.00 0.00 H new ATOM 0 HD21 LEU A 11 1.805 10.062 -6.176 1.00 0.00 H new ATOM 0 HD22 LEU A 11 3.099 11.226 -5.803 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.879 9.783 -4.784 1.00 0.00 H new ATOM 185 N GLU A 12 3.527 12.357 -0.394 1.00 0.00 N ATOM 186 CA GLU A 12 4.463 13.045 0.480 1.00 0.00 C ATOM 187 C GLU A 12 5.199 12.038 1.367 1.00 0.00 C ATOM 188 O GLU A 12 6.425 11.958 1.334 1.00 0.00 O ATOM 189 CB GLU A 12 3.749 14.102 1.325 1.00 0.00 C ATOM 190 CG GLU A 12 4.159 15.513 0.897 1.00 0.00 C ATOM 191 CD GLU A 12 3.405 16.570 1.706 1.00 0.00 C ATOM 192 OE1 GLU A 12 2.189 16.366 1.914 1.00 0.00 O ATOM 193 OE2 GLU A 12 4.061 17.559 2.099 1.00 0.00 O ATOM 0 H GLU A 12 2.558 12.369 -0.075 1.00 0.00 H new ATOM 0 HA GLU A 12 5.198 13.559 -0.139 1.00 0.00 H new ATOM 0 HB2 GLU A 12 2.670 13.986 1.223 1.00 0.00 H new ATOM 0 HB3 GLU A 12 3.988 13.953 2.378 1.00 0.00 H new ATOM 0 HG2 GLU A 12 5.233 15.641 1.035 1.00 0.00 H new ATOM 0 HG3 GLU A 12 3.955 15.649 -0.165 1.00 0.00 H new ATOM 217 N ALA A 14 5.755 9.005 1.149 1.00 0.00 N ATOM 218 CA ALA A 14 6.705 8.223 0.374 1.00 0.00 C ATOM 219 C ALA A 14 8.078 8.895 0.433 1.00 0.00 C ATOM 220 O ALA A 14 9.106 8.221 0.371 1.00 0.00 O ATOM 221 CB ALA A 14 6.191 8.072 -1.059 1.00 0.00 C ATOM 0 HA ALA A 14 6.810 7.221 0.791 1.00 0.00 H new ATOM 0 HB1 ALA A 14 6.902 7.486 -1.641 1.00 0.00 H new ATOM 0 HB2 ALA A 14 5.226 7.565 -1.048 1.00 0.00 H new ATOM 0 HB3 ALA A 14 6.078 9.058 -1.511 1.00 0.00 H new ATOM 227 N ARG A 15 8.052 10.214 0.554 1.00 0.00 N ATOM 228 CA ARG A 15 9.283 10.983 0.622 1.00 0.00 C ATOM 229 C ARG A 15 10.043 10.655 1.909 1.00 0.00 C ATOM 230 O ARG A 15 11.249 10.415 1.877 1.00 0.00 O ATOM 231 CB ARG A 15 8.996 12.486 0.577 1.00 0.00 C ATOM 232 CG ARG A 15 8.153 12.846 -0.647 1.00 0.00 C ATOM 233 CD ARG A 15 8.960 12.680 -1.937 1.00 0.00 C ATOM 234 NE ARG A 15 9.904 13.810 -2.092 1.00 0.00 N ATOM 235 CZ ARG A 15 9.586 14.982 -2.658 1.00 0.00 C ATOM 236 NH1 ARG A 15 8.347 15.186 -3.128 1.00 0.00 N ATOM 237 NH2 ARG A 15 10.507 15.951 -2.757 1.00 0.00 N ATOM 0 H ARG A 15 7.198 10.770 0.607 1.00 0.00 H new ATOM 0 HA ARG A 15 9.891 10.714 -0.242 1.00 0.00 H new ATOM 0 HB2 ARG A 15 8.473 12.787 1.485 1.00 0.00 H new ATOM 0 HB3 ARG A 15 9.935 13.039 0.552 1.00 0.00 H new ATOM 0 HG2 ARG A 15 7.268 12.211 -0.683 1.00 0.00 H new ATOM 0 HG3 ARG A 15 7.803 13.875 -0.562 1.00 0.00 H new ATOM 0 HD2 ARG A 15 9.508 11.738 -1.914 1.00 0.00 H new ATOM 0 HD3 ARG A 15 8.287 12.637 -2.794 1.00 0.00 H new ATOM 0 HE ARG A 15 10.856 13.689 -1.746 1.00 0.00 H new ATOM 0 HH11 ARG A 15 7.646 14.449 -3.055 1.00 0.00 H new ATOM 0 HH12 ARG A 15 8.105 16.078 -3.559 1.00 0.00 H new ATOM 0 HH21 ARG A 15 11.450 15.796 -2.401 1.00 0.00 H new ATOM 0 HH22 ARG A 15 10.264 16.843 -3.188 1.00 0.00 H new ATOM 248 N ALA A 16 9.307 10.656 3.011 1.00 0.00 N ATOM 249 CA ALA A 16 9.897 10.360 4.305 1.00 0.00 C ATOM 250 C ALA A 16 9.998 8.845 4.482 1.00 0.00 C ATOM 251 O ALA A 16 10.691 8.366 5.377 1.00 0.00 O ATOM 252 CB ALA A 16 9.067 11.022 5.407 1.00 0.00 C ATOM 0 H ALA A 16 8.307 10.857 3.034 1.00 0.00 H new ATOM 0 HA ALA A 16 10.907 10.766 4.368 1.00 0.00 H new ATOM 0 HB1 ALA A 16 9.509 10.800 6.378 1.00 0.00 H new ATOM 0 HB2 ALA A 16 9.052 12.101 5.253 1.00 0.00 H new ATOM 0 HB3 ALA A 16 8.048 10.637 5.376 1.00 0.00 H new ATOM 258 N GLU A 17 9.294 8.133 3.613 1.00 0.00 N ATOM 259 CA GLU A 17 9.296 6.679 3.662 1.00 0.00 C ATOM 260 C GLU A 17 10.283 6.116 2.638 1.00 0.00 C ATOM 261 O GLU A 17 10.531 4.911 2.609 1.00 0.00 O ATOM 262 CB GLU A 17 7.889 6.122 3.433 1.00 0.00 C ATOM 263 CG GLU A 17 7.099 6.078 4.743 1.00 0.00 C ATOM 264 CD GLU A 17 5.938 5.085 4.649 1.00 0.00 C ATOM 265 OE1 GLU A 17 5.375 4.974 3.539 1.00 0.00 O ATOM 266 OE2 GLU A 17 5.641 4.459 5.689 1.00 0.00 O ATOM 0 H GLU A 17 8.719 8.535 2.872 1.00 0.00 H new ATOM 0 HA GLU A 17 9.617 6.367 4.656 1.00 0.00 H new ATOM 0 HB2 GLU A 17 7.362 6.741 2.707 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.955 5.120 3.010 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.760 5.794 5.561 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.715 7.072 4.974 1.00 0.00 H new ATOM 271 N GLN A 18 10.817 7.013 1.823 1.00 0.00 N ATOM 272 CA GLN A 18 11.771 6.618 0.799 1.00 0.00 C ATOM 273 C GLN A 18 13.084 6.168 1.441 1.00 0.00 C ATOM 274 O GLN A 18 14.126 6.786 1.229 1.00 0.00 O ATOM 275 CB GLN A 18 12.008 7.756 -0.196 1.00 0.00 C ATOM 276 CG GLN A 18 11.809 7.277 -1.635 1.00 0.00 C ATOM 277 CD GLN A 18 12.403 8.274 -2.633 1.00 0.00 C ATOM 278 OE1 GLN A 18 12.300 9.545 -2.253 1.00 0.00 O flip ATOM 279 NE2 GLN A 18 12.920 7.914 -3.677 1.00 0.00 N flip ATOM 0 H GLN A 18 10.608 8.011 1.850 1.00 0.00 H new ATOM 0 HA GLN A 18 11.354 5.776 0.246 1.00 0.00 H new ATOM 0 HB2 GLN A 18 11.323 8.577 0.016 1.00 0.00 H new ATOM 0 HB3 GLN A 18 13.019 8.145 -0.075 1.00 0.00 H new ATOM 0 HG2 GLN A 18 12.279 6.302 -1.766 1.00 0.00 H new ATOM 0 HG3 GLN A 18 10.745 7.147 -1.835 1.00 0.00 H new ATOM 0 HE21 GLN A 18 12.966 6.921 -3.908 1.00 0.00 H new ATOM 0 HE22 GLN A 18 13.306 8.605 -4.320 1.00 0.00 H new ATOM 308 N ALA A 20 12.595 3.257 4.184 1.00 0.00 N ATOM 309 CA ALA A 20 12.105 2.084 4.888 1.00 0.00 C ATOM 310 C ALA A 20 11.418 1.148 3.894 1.00 0.00 C ATOM 311 O ALA A 20 11.735 -0.039 3.833 1.00 0.00 O ATOM 312 CB ALA A 20 11.172 2.521 6.020 1.00 0.00 C ATOM 0 HA ALA A 20 12.931 1.535 5.340 1.00 0.00 H new ATOM 0 HB1 ALA A 20 10.804 1.641 6.548 1.00 0.00 H new ATOM 0 HB2 ALA A 20 11.717 3.160 6.715 1.00 0.00 H new ATOM 0 HB3 ALA A 20 10.329 3.073 5.604 1.00 0.00 H new ATOM 318 N GLN A 21 10.489 1.715 3.138 1.00 0.00 N ATOM 319 CA GLN A 21 9.755 0.946 2.150 1.00 0.00 C ATOM 320 C GLN A 21 10.685 -0.052 1.455 1.00 0.00 C ATOM 321 O GLN A 21 10.420 -1.253 1.451 1.00 0.00 O ATOM 322 CB GLN A 21 9.079 1.866 1.130 1.00 0.00 C ATOM 323 CG GLN A 21 7.651 1.400 0.834 1.00 0.00 C ATOM 324 CD GLN A 21 6.689 1.848 1.936 1.00 0.00 C ATOM 325 OE1 GLN A 21 5.977 1.058 2.532 1.00 0.00 O ATOM 326 NE2 GLN A 21 6.708 3.158 2.171 1.00 0.00 N ATOM 0 H GLN A 21 10.228 2.700 3.191 1.00 0.00 H new ATOM 0 HA GLN A 21 8.972 0.387 2.662 1.00 0.00 H new ATOM 0 HB2 GLN A 21 9.061 2.887 1.512 1.00 0.00 H new ATOM 0 HB3 GLN A 21 9.659 1.881 0.207 1.00 0.00 H new ATOM 0 HG2 GLN A 21 7.324 1.803 -0.125 1.00 0.00 H new ATOM 0 HG3 GLN A 21 7.630 0.314 0.747 1.00 0.00 H new ATOM 0 HE21 GLN A 21 7.329 3.763 1.635 1.00 0.00 H new ATOM 0 HE22 GLN A 21 6.101 3.556 2.888 1.00 0.00 H new ATOM 333 N GLU A 22 11.755 0.482 0.886 1.00 0.00 N ATOM 334 CA GLU A 22 12.725 -0.346 0.190 1.00 0.00 C ATOM 335 C GLU A 22 13.089 -1.565 1.041 1.00 0.00 C ATOM 336 O GLU A 22 12.721 -2.691 0.708 1.00 0.00 O ATOM 337 CB GLU A 22 13.973 0.460 -0.174 1.00 0.00 C ATOM 338 CG GLU A 22 14.364 0.233 -1.636 1.00 0.00 C ATOM 339 CD GLU A 22 13.674 -1.009 -2.202 1.00 0.00 C ATOM 340 OE1 GLU A 22 14.344 -1.890 -2.763 1.00 0.00 O ATOM 0 H GLU A 22 11.972 1.479 0.893 1.00 0.00 H new ATOM 0 HA GLU A 22 12.275 -0.696 -0.739 1.00 0.00 H new ATOM 0 HB2 GLU A 22 13.788 1.521 -0.004 1.00 0.00 H new ATOM 0 HB3 GLU A 22 14.799 0.172 0.476 1.00 0.00 H new ATOM 0 HG2 GLU A 22 14.092 1.106 -2.229 1.00 0.00 H new ATOM 0 HG3 GLU A 22 15.445 0.120 -1.713 1.00 0.00 H new ATOM 347 N ALA A 23 13.805 -1.299 2.122 1.00 0.00 N ATOM 348 CA ALA A 23 14.222 -2.360 3.024 1.00 0.00 C ATOM 349 C ALA A 23 13.023 -3.256 3.339 1.00 0.00 C ATOM 350 O ALA A 23 13.183 -4.452 3.580 1.00 0.00 O ATOM 351 CB ALA A 23 14.840 -1.747 4.282 1.00 0.00 C ATOM 0 H ALA A 23 14.108 -0.364 2.395 1.00 0.00 H new ATOM 0 HA ALA A 23 14.985 -2.983 2.557 1.00 0.00 H new ATOM 0 HB1 ALA A 23 15.153 -2.542 4.958 1.00 0.00 H new ATOM 0 HB2 ALA A 23 15.705 -1.144 4.006 1.00 0.00 H new ATOM 0 HB3 ALA A 23 14.103 -1.117 4.779 1.00 0.00 H new ATOM 357 N HIS A 24 11.848 -2.643 3.329 1.00 0.00 N ATOM 358 CA HIS A 24 10.621 -3.370 3.611 1.00 0.00 C ATOM 359 C HIS A 24 10.368 -4.396 2.504 1.00 0.00 C ATOM 360 O HIS A 24 10.535 -5.596 2.715 1.00 0.00 O ATOM 361 CB HIS A 24 9.450 -2.405 3.806 1.00 0.00 C ATOM 362 CG HIS A 24 8.647 -2.661 5.059 1.00 0.00 C ATOM 363 ND1 HIS A 24 8.985 -2.122 6.289 1.00 0.00 N ATOM 364 CD2 HIS A 24 7.518 -3.399 5.259 1.00 0.00 C ATOM 365 CE1 HIS A 24 8.094 -2.527 7.181 1.00 0.00 C ATOM 366 NE2 HIS A 24 7.186 -3.318 6.541 1.00 0.00 N ATOM 0 H HIS A 24 11.720 -1.651 3.130 1.00 0.00 H new ATOM 0 HA HIS A 24 10.724 -3.916 4.548 1.00 0.00 H new ATOM 0 HB2 HIS A 24 9.834 -1.385 3.834 1.00 0.00 H new ATOM 0 HB3 HIS A 24 8.789 -2.473 2.942 1.00 0.00 H new ATOM 0 HD2 HIS A 24 6.985 -3.955 4.502 1.00 0.00 H new ATOM 0 HE1 HIS A 24 8.088 -2.275 8.231 1.00 0.00 H new ATOM 0 HE2 HIS A 24 6.383 -3.773 6.976 1.00 0.00 H new ATOM 374 N LYS A 25 9.965 -3.886 1.350 1.00 0.00 N ATOM 375 CA LYS A 25 9.686 -4.743 0.210 1.00 0.00 C ATOM 376 C LYS A 25 10.893 -5.646 -0.052 1.00 0.00 C ATOM 377 O LYS A 25 10.742 -6.762 -0.545 1.00 0.00 O ATOM 378 CB LYS A 25 9.271 -3.905 -1.002 1.00 0.00 C ATOM 379 CG LYS A 25 10.460 -3.116 -1.556 1.00 0.00 C ATOM 380 CD LYS A 25 10.117 -1.631 -1.693 1.00 0.00 C ATOM 381 CE LYS A 25 10.970 -0.971 -2.779 1.00 0.00 C ATOM 382 NZ LYS A 25 12.266 -1.671 -2.919 1.00 0.00 N ATOM 0 H LYS A 25 9.825 -2.890 1.180 1.00 0.00 H new ATOM 0 HA LYS A 25 8.839 -5.395 0.423 1.00 0.00 H new ATOM 0 HB2 LYS A 25 8.868 -4.556 -1.778 1.00 0.00 H new ATOM 0 HB3 LYS A 25 8.474 -3.217 -0.718 1.00 0.00 H new ATOM 0 HG2 LYS A 25 11.319 -3.235 -0.896 1.00 0.00 H new ATOM 0 HG3 LYS A 25 10.747 -3.518 -2.528 1.00 0.00 H new ATOM 0 HD2 LYS A 25 9.061 -1.519 -1.937 1.00 0.00 H new ATOM 0 HD3 LYS A 25 10.280 -1.127 -0.741 1.00 0.00 H new ATOM 0 HE2 LYS A 25 10.436 -0.989 -3.729 1.00 0.00 H new ATOM 0 HE3 LYS A 25 11.141 0.076 -2.529 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 12.796 -1.264 -3.716 1.00 0.00 H new ATOM 394 N ASN A 26 12.064 -5.129 0.289 1.00 0.00 N ATOM 395 CA ASN A 26 13.297 -5.875 0.096 1.00 0.00 C ATOM 396 C ASN A 26 13.201 -7.208 0.842 1.00 0.00 C ATOM 397 O ASN A 26 13.635 -8.239 0.331 1.00 0.00 O ATOM 398 CB ASN A 26 14.497 -5.107 0.654 1.00 0.00 C ATOM 399 CG ASN A 26 15.362 -4.546 -0.477 1.00 0.00 C ATOM 400 OD1 ASN A 26 16.498 -4.942 -0.678 1.00 0.00 O ATOM 401 ND2 ASN A 26 14.762 -3.606 -1.200 1.00 0.00 N ATOM 0 H ASN A 26 12.186 -4.202 0.698 1.00 0.00 H new ATOM 0 HA ASN A 26 13.434 -6.032 -0.974 1.00 0.00 H new ATOM 0 HB2 ASN A 26 14.149 -4.292 1.289 1.00 0.00 H new ATOM 0 HB3 ASN A 26 15.096 -5.767 1.282 1.00 0.00 H new ATOM 0 HD21 ASN A 26 15.255 -3.169 -1.978 1.00 0.00 H new ATOM 0 HD22 ASN A 26 13.808 -3.322 -0.976 1.00 0.00 H new ATOM 407 N ARG A 27 12.631 -7.143 2.035 1.00 0.00 N ATOM 408 CA ARG A 27 12.473 -8.333 2.854 1.00 0.00 C ATOM 409 C ARG A 27 11.528 -9.325 2.173 1.00 0.00 C ATOM 410 O ARG A 27 11.432 -10.480 2.586 1.00 0.00 O ATOM 411 CB ARG A 27 11.922 -7.981 4.237 1.00 0.00 C ATOM 412 CG ARG A 27 12.631 -6.754 4.815 1.00 0.00 C ATOM 413 CD ARG A 27 13.030 -6.988 6.274 1.00 0.00 C ATOM 414 NE ARG A 27 11.972 -6.478 7.174 1.00 0.00 N ATOM 415 CZ ARG A 27 11.833 -6.847 8.455 1.00 0.00 C ATOM 416 NH1 ARG A 27 12.682 -7.733 8.991 1.00 0.00 N ATOM 417 NH2 ARG A 27 10.843 -6.332 9.196 1.00 0.00 N ATOM 0 H ARG A 27 12.273 -6.285 2.455 1.00 0.00 H new ATOM 0 HA ARG A 27 13.457 -8.787 2.972 1.00 0.00 H new ATOM 0 HB2 ARG A 27 10.852 -7.787 4.167 1.00 0.00 H new ATOM 0 HB3 ARG A 27 12.049 -8.829 4.910 1.00 0.00 H new ATOM 0 HG2 ARG A 27 13.518 -6.530 4.223 1.00 0.00 H new ATOM 0 HG3 ARG A 27 11.976 -5.886 4.748 1.00 0.00 H new ATOM 0 HD2 ARG A 27 13.188 -8.052 6.451 1.00 0.00 H new ATOM 0 HD3 ARG A 27 13.974 -6.486 6.487 1.00 0.00 H new ATOM 0 HE ARG A 27 11.307 -5.803 6.796 1.00 0.00 H new ATOM 0 HH11 ARG A 27 13.434 -8.126 8.425 1.00 0.00 H new ATOM 0 HH12 ARG A 27 12.577 -8.015 9.966 1.00 0.00 H new ATOM 0 HH21 ARG A 27 10.195 -5.659 8.785 1.00 0.00 H new ATOM 0 HH22 ARG A 27 10.737 -6.612 10.171 1.00 0.00 H new ATOM 428 N LYS A 28 10.854 -8.838 1.141 1.00 0.00 N ATOM 429 CA LYS A 28 9.921 -9.669 0.399 1.00 0.00 C ATOM 430 C LYS A 28 10.581 -10.134 -0.901 1.00 0.00 C ATOM 431 O LYS A 28 10.636 -11.329 -1.181 1.00 0.00 O ATOM 432 CB LYS A 28 8.598 -8.928 0.188 1.00 0.00 C ATOM 433 CG LYS A 28 7.754 -9.611 -0.891 1.00 0.00 C ATOM 434 CD LYS A 28 7.634 -8.726 -2.134 1.00 0.00 C ATOM 435 CE LYS A 28 6.897 -7.425 -1.812 1.00 0.00 C ATOM 436 NZ LYS A 28 5.802 -7.675 -0.846 1.00 0.00 N ATOM 0 H LYS A 28 10.935 -7.880 0.802 1.00 0.00 H new ATOM 0 HA LYS A 28 9.672 -10.565 0.967 1.00 0.00 H new ATOM 0 HB2 LYS A 28 8.041 -8.896 1.125 1.00 0.00 H new ATOM 0 HB3 LYS A 28 8.797 -7.896 -0.100 1.00 0.00 H new ATOM 0 HG2 LYS A 28 8.206 -10.565 -1.162 1.00 0.00 H new ATOM 0 HG3 LYS A 28 6.761 -9.829 -0.498 1.00 0.00 H new ATOM 0 HD2 LYS A 28 8.628 -8.499 -2.520 1.00 0.00 H new ATOM 0 HD3 LYS A 28 7.102 -9.265 -2.918 1.00 0.00 H new ATOM 0 HE2 LYS A 28 7.595 -6.697 -1.399 1.00 0.00 H new ATOM 0 HE3 LYS A 28 6.491 -6.994 -2.727 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 5.169 -6.850 -0.817 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 5.264 -8.514 -1.141 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 6.203 -7.836 0.100 1.00 0.00 H new