USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=6 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 HZ3 : A 25 LYS NZ : A 22 GLU CD :(NH2R) USER MOD Single : A 1 ASP N :NH3+ 167:sc= 0 (180deg=-0.171) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 HIS : no HD1:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 18 GLN :FLIP amide:sc= 0 F(o=-0.86,f=0) USER MOD Single : A 21 GLN : amide:sc= -0.876! X(o=-0.88!,f=-1.2) USER MOD Single : A 24 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 25 LYS NZ :NH3+ -161:sc= -17.7! (180deg=-18.8!) USER MOD Single : A 26 ASN :FLIP amide:sc= -0.229 F(o=-1.8,f=-0.23) USER MOD Single : A 28 LYS NZ :NH3+ -162:sc= -0.36 (180deg=-1.19) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -13.450 9.663 -6.748 1.00 0.00 N ATOM 2 CA ASP A 1 -14.221 10.197 -5.638 1.00 0.00 C ATOM 3 C ASP A 1 -13.738 9.561 -4.334 1.00 0.00 C ATOM 4 O ASP A 1 -14.547 9.157 -3.500 1.00 0.00 O ATOM 5 CB ASP A 1 -15.709 9.877 -5.797 1.00 0.00 C ATOM 6 CG ASP A 1 -16.657 10.828 -5.064 1.00 0.00 C ATOM 7 OD1 ASP A 1 -16.220 11.381 -4.032 1.00 0.00 O ATOM 8 OD2 ASP A 1 -17.798 10.982 -5.554 1.00 0.00 O ATOM 0 H1 ASP A 1 -13.911 9.917 -7.645 1.00 0.00 H new ATOM 0 H2 ASP A 1 -12.490 10.061 -6.727 1.00 0.00 H new ATOM 0 H3 ASP A 1 -13.397 8.627 -6.668 1.00 0.00 H new ATOM 0 HA ASP A 1 -14.084 11.278 -5.622 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -15.956 9.888 -6.859 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -15.887 8.863 -5.439 1.00 0.00 H new ATOM 12 N LEU A 2 -12.422 9.494 -4.198 1.00 0.00 N ATOM 13 CA LEU A 2 -11.822 8.913 -3.009 1.00 0.00 C ATOM 14 C LEU A 2 -10.311 8.786 -3.216 1.00 0.00 C ATOM 15 O LEU A 2 -9.537 8.923 -2.270 1.00 0.00 O ATOM 16 CB LEU A 2 -12.507 7.592 -2.652 1.00 0.00 C ATOM 17 CG LEU A 2 -12.799 6.652 -3.822 1.00 0.00 C ATOM 18 CD1 LEU A 2 -11.972 5.368 -3.715 1.00 0.00 C ATOM 19 CD2 LEU A 2 -14.299 6.360 -3.929 1.00 0.00 C ATOM 0 H LEU A 2 -11.755 9.832 -4.891 1.00 0.00 H new ATOM 0 HA LEU A 2 -11.973 9.565 -2.149 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -11.880 7.063 -1.934 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -13.447 7.817 -2.149 1.00 0.00 H new ATOM 0 HG LEU A 2 -12.500 7.151 -4.744 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -12.199 4.717 -4.560 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -10.911 5.617 -3.724 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -12.216 4.854 -2.785 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -14.480 5.689 -4.769 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -14.645 5.890 -3.008 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -14.841 7.293 -4.086 1.00 0.00 H new ATOM 30 N THR A 3 -9.936 8.525 -4.459 1.00 0.00 N ATOM 31 CA THR A 3 -8.532 8.377 -4.804 1.00 0.00 C ATOM 32 C THR A 3 -7.803 9.715 -4.655 1.00 0.00 C ATOM 33 O THR A 3 -6.900 9.847 -3.831 1.00 0.00 O ATOM 34 CB THR A 3 -8.448 7.795 -6.215 1.00 0.00 C ATOM 35 OG1 THR A 3 -9.167 6.567 -6.125 1.00 0.00 O ATOM 36 CG2 THR A 3 -7.028 7.366 -6.589 1.00 0.00 C ATOM 0 H THR A 3 -10.581 8.412 -5.241 1.00 0.00 H new ATOM 0 HA THR A 3 -8.029 7.689 -4.124 1.00 0.00 H new ATOM 0 HB THR A 3 -8.806 8.532 -6.934 1.00 0.00 H new ATOM 0 HG1 THR A 3 -9.165 6.122 -6.998 1.00 0.00 H new ATOM 0 HG21 THR A 3 -7.025 6.960 -7.601 1.00 0.00 H new ATOM 0 HG22 THR A 3 -6.363 8.228 -6.542 1.00 0.00 H new ATOM 0 HG23 THR A 3 -6.683 6.603 -5.891 1.00 0.00 H new ATOM 64 N HIS A 5 -8.461 12.039 -3.177 1.00 0.00 N ATOM 65 CA HIS A 5 -8.514 12.461 -1.787 1.00 0.00 C ATOM 66 C HIS A 5 -7.346 11.840 -1.019 1.00 0.00 C ATOM 67 O HIS A 5 -6.787 12.467 -0.119 1.00 0.00 O ATOM 68 CB HIS A 5 -9.874 12.127 -1.170 1.00 0.00 C ATOM 69 CG HIS A 5 -10.442 13.226 -0.306 1.00 0.00 C ATOM 70 ND1 HIS A 5 -10.791 14.469 -0.806 1.00 0.00 N ATOM 71 CD2 HIS A 5 -10.720 13.258 1.029 1.00 0.00 C ATOM 72 CE1 HIS A 5 -11.254 15.208 0.192 1.00 0.00 C ATOM 73 NE2 HIS A 5 -11.209 14.454 1.328 1.00 0.00 N ATOM 0 HA HIS A 5 -8.409 13.544 -1.727 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -10.580 11.906 -1.970 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -9.777 11.221 -0.571 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -10.568 12.446 1.725 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -11.605 16.227 0.119 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -11.503 14.760 2.255 1.00 0.00 H new ATOM 81 N LEU A 6 -7.012 10.616 -1.399 1.00 0.00 N ATOM 82 CA LEU A 6 -5.920 9.903 -0.756 1.00 0.00 C ATOM 83 C LEU A 6 -4.610 10.646 -1.019 1.00 0.00 C ATOM 84 O LEU A 6 -4.358 11.697 -0.431 1.00 0.00 O ATOM 85 CB LEU A 6 -5.899 8.440 -1.203 1.00 0.00 C ATOM 86 CG LEU A 6 -7.171 7.636 -0.923 1.00 0.00 C ATOM 87 CD1 LEU A 6 -6.843 6.159 -0.692 1.00 0.00 C ATOM 88 CD2 LEU A 6 -7.956 8.237 0.242 1.00 0.00 C ATOM 0 H LEU A 6 -7.478 10.099 -2.144 1.00 0.00 H new ATOM 0 HA LEU A 6 -6.063 9.879 0.324 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -5.703 8.411 -2.275 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -5.063 7.942 -0.712 1.00 0.00 H new ATOM 0 HG LEU A 6 -7.812 7.692 -1.803 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -7.763 5.608 -0.495 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -6.359 5.751 -1.579 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -6.173 6.064 0.163 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -8.855 7.646 0.419 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -7.337 8.233 1.139 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -8.238 9.262 0.001 1.00 0.00 H new ATOM 99 N LEU A 7 -3.806 10.069 -1.902 1.00 0.00 N ATOM 100 CA LEU A 7 -2.527 10.664 -2.249 1.00 0.00 C ATOM 101 C LEU A 7 -2.053 11.553 -1.097 1.00 0.00 C ATOM 102 O LEU A 7 -2.050 11.132 0.058 1.00 0.00 O ATOM 103 CB LEU A 7 -2.620 11.392 -3.592 1.00 0.00 C ATOM 104 CG LEU A 7 -3.102 10.554 -4.777 1.00 0.00 C ATOM 105 CD1 LEU A 7 -3.116 11.381 -6.064 1.00 0.00 C ATOM 106 CD2 LEU A 7 -2.267 9.280 -4.923 1.00 0.00 C ATOM 0 H LEU A 7 -4.016 9.196 -2.387 1.00 0.00 H new ATOM 0 HA LEU A 7 -1.772 9.890 -2.385 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -3.293 12.242 -3.476 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -1.636 11.795 -3.833 1.00 0.00 H new ATOM 0 HG LEU A 7 -4.129 10.245 -4.582 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -3.463 10.761 -6.891 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -3.786 12.232 -5.942 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -2.109 11.740 -6.277 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -2.630 8.702 -5.773 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.223 9.546 -5.085 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -2.353 8.683 -4.015 1.00 0.00 H new ATOM 117 N ARG A 8 -1.664 12.769 -1.454 1.00 0.00 N ATOM 118 CA ARG A 8 -1.189 13.723 -0.464 1.00 0.00 C ATOM 119 C ARG A 8 -0.368 13.008 0.611 1.00 0.00 C ATOM 120 O ARG A 8 0.832 12.796 0.441 1.00 0.00 O ATOM 121 CB ARG A 8 -2.357 14.455 0.199 1.00 0.00 C ATOM 122 CG ARG A 8 -2.983 15.470 -0.760 1.00 0.00 C ATOM 123 CD ARG A 8 -1.996 16.593 -1.090 1.00 0.00 C ATOM 124 NE ARG A 8 -1.366 16.341 -2.406 1.00 0.00 N ATOM 125 CZ ARG A 8 -2.023 16.385 -3.574 1.00 0.00 C ATOM 126 NH1 ARG A 8 -3.333 16.669 -3.596 1.00 0.00 N ATOM 127 NH2 ARG A 8 -1.370 16.144 -4.718 1.00 0.00 N ATOM 0 H ARG A 8 -1.668 13.115 -2.413 1.00 0.00 H new ATOM 0 HA ARG A 8 -0.563 14.452 -0.979 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -3.111 13.734 0.514 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -2.009 14.965 1.097 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -3.289 14.968 -1.678 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -3.883 15.892 -0.312 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -2.514 17.552 -1.103 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -1.230 16.655 -0.317 1.00 0.00 H new ATOM 0 HE ARG A 8 -0.370 16.120 -2.425 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -3.830 16.852 -2.724 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -3.833 16.702 -4.485 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -0.373 15.927 -4.700 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -1.869 16.177 -5.607 1.00 0.00 H new ATOM 138 N GLU A 9 -1.048 12.655 1.692 1.00 0.00 N ATOM 139 CA GLU A 9 -0.396 11.968 2.794 1.00 0.00 C ATOM 140 C GLU A 9 0.443 10.801 2.271 1.00 0.00 C ATOM 141 O GLU A 9 1.470 10.459 2.856 1.00 0.00 O ATOM 142 CB GLU A 9 -1.421 11.488 3.824 1.00 0.00 C ATOM 143 CG GLU A 9 -2.317 10.396 3.237 1.00 0.00 C ATOM 144 CD GLU A 9 -3.795 10.720 3.461 1.00 0.00 C ATOM 145 OE1 GLU A 9 -4.133 11.920 3.368 1.00 0.00 O ATOM 146 OE2 GLU A 9 -4.553 9.761 3.719 1.00 0.00 O ATOM 0 H GLU A 9 -2.043 12.832 1.828 1.00 0.00 H new ATOM 0 HA GLU A 9 0.269 12.673 3.293 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -0.905 11.106 4.705 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -2.033 12.328 4.152 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -2.121 10.295 2.170 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -2.077 9.438 3.697 1.00 0.00 H new ATOM 151 N VAL A 10 -0.023 10.223 1.174 1.00 0.00 N ATOM 152 CA VAL A 10 0.672 9.103 0.565 1.00 0.00 C ATOM 153 C VAL A 10 1.862 9.624 -0.244 1.00 0.00 C ATOM 154 O VAL A 10 3.010 9.315 0.066 1.00 0.00 O ATOM 155 CB VAL A 10 -0.304 8.274 -0.273 1.00 0.00 C ATOM 156 CG1 VAL A 10 0.342 6.967 -0.735 1.00 0.00 C ATOM 157 CG2 VAL A 10 -1.597 8.003 0.499 1.00 0.00 C ATOM 0 H VAL A 10 -0.874 10.510 0.691 1.00 0.00 H new ATOM 0 HA VAL A 10 1.068 8.437 1.332 1.00 0.00 H new ATOM 0 HB VAL A 10 -0.558 8.854 -1.160 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -0.373 6.397 -1.328 1.00 0.00 H new ATOM 0 HG12 VAL A 10 1.220 7.190 -1.341 1.00 0.00 H new ATOM 0 HG13 VAL A 10 0.640 6.381 0.135 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -2.273 7.412 -0.119 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -1.367 7.454 1.412 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.073 8.950 0.755 1.00 0.00 H new ATOM 167 N LEU A 11 1.543 10.405 -1.266 1.00 0.00 N ATOM 168 CA LEU A 11 2.572 10.973 -2.122 1.00 0.00 C ATOM 169 C LEU A 11 3.688 11.554 -1.254 1.00 0.00 C ATOM 170 O LEU A 11 4.861 11.502 -1.625 1.00 0.00 O ATOM 171 CB LEU A 11 1.962 11.981 -3.096 1.00 0.00 C ATOM 172 CG LEU A 11 1.203 11.391 -4.286 1.00 0.00 C ATOM 173 CD1 LEU A 11 0.468 12.484 -5.065 1.00 0.00 C ATOM 174 CD2 LEU A 11 2.138 10.578 -5.183 1.00 0.00 C ATOM 0 H LEU A 11 0.588 10.658 -1.521 1.00 0.00 H new ATOM 0 HA LEU A 11 3.022 10.198 -2.742 1.00 0.00 H new ATOM 0 HB2 LEU A 11 1.281 12.626 -2.541 1.00 0.00 H new ATOM 0 HB3 LEU A 11 2.761 12.615 -3.479 1.00 0.00 H new ATOM 0 HG LEU A 11 0.447 10.706 -3.903 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -0.063 12.037 -5.905 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.245 12.982 -4.408 1.00 0.00 H new ATOM 0 HD13 LEU A 11 1.188 13.213 -5.437 1.00 0.00 H new ATOM 0 HD21 LEU A 11 1.574 10.170 -6.021 1.00 0.00 H new ATOM 0 HD22 LEU A 11 2.932 11.223 -5.560 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.575 9.762 -4.608 1.00 0.00 H new ATOM 185 N GLU A 12 3.287 12.096 -0.112 1.00 0.00 N ATOM 186 CA GLU A 12 4.240 12.686 0.812 1.00 0.00 C ATOM 187 C GLU A 12 4.893 11.600 1.667 1.00 0.00 C ATOM 188 O GLU A 12 6.119 11.503 1.723 1.00 0.00 O ATOM 189 CB GLU A 12 3.567 13.744 1.690 1.00 0.00 C ATOM 190 CG GLU A 12 3.993 15.154 1.274 1.00 0.00 C ATOM 191 CD GLU A 12 3.242 16.214 2.082 1.00 0.00 C ATOM 192 OE1 GLU A 12 1.996 16.223 1.987 1.00 0.00 O ATOM 193 OE2 GLU A 12 3.932 16.992 2.775 1.00 0.00 O ATOM 0 H GLU A 12 2.315 12.138 0.193 1.00 0.00 H new ATOM 0 HA GLU A 12 5.019 13.182 0.233 1.00 0.00 H new ATOM 0 HB2 GLU A 12 2.484 13.650 1.613 1.00 0.00 H new ATOM 0 HB3 GLU A 12 3.828 13.575 2.735 1.00 0.00 H new ATOM 0 HG2 GLU A 12 5.066 15.272 1.422 1.00 0.00 H new ATOM 0 HG3 GLU A 12 3.800 15.297 0.211 1.00 0.00 H new ATOM 217 N ALA A 14 5.447 8.638 1.220 1.00 0.00 N ATOM 218 CA ALA A 14 6.442 7.909 0.453 1.00 0.00 C ATOM 219 C ALA A 14 7.781 8.647 0.529 1.00 0.00 C ATOM 220 O ALA A 14 8.837 8.020 0.583 1.00 0.00 O ATOM 221 CB ALA A 14 5.953 7.739 -0.987 1.00 0.00 C ATOM 0 HA ALA A 14 6.590 6.912 0.868 1.00 0.00 H new ATOM 0 HB1 ALA A 14 6.700 7.192 -1.563 1.00 0.00 H new ATOM 0 HB2 ALA A 14 5.015 7.184 -0.990 1.00 0.00 H new ATOM 0 HB3 ALA A 14 5.796 8.720 -1.436 1.00 0.00 H new ATOM 227 N ARG A 15 7.692 9.969 0.532 1.00 0.00 N ATOM 228 CA ARG A 15 8.882 10.799 0.603 1.00 0.00 C ATOM 229 C ARG A 15 9.557 10.646 1.967 1.00 0.00 C ATOM 230 O ARG A 15 10.768 10.820 2.087 1.00 0.00 O ATOM 231 CB ARG A 15 8.540 12.273 0.372 1.00 0.00 C ATOM 232 CG ARG A 15 7.790 12.462 -0.949 1.00 0.00 C ATOM 233 CD ARG A 15 8.715 12.226 -2.143 1.00 0.00 C ATOM 234 NE ARG A 15 9.646 13.366 -2.295 1.00 0.00 N ATOM 235 CZ ARG A 15 10.288 13.665 -3.432 1.00 0.00 C ATOM 236 NH1 ARG A 15 10.104 12.909 -4.524 1.00 0.00 N ATOM 237 NH2 ARG A 15 11.115 14.718 -3.479 1.00 0.00 N ATOM 0 H ARG A 15 6.814 10.486 0.486 1.00 0.00 H new ATOM 0 HA ARG A 15 9.563 10.469 -0.181 1.00 0.00 H new ATOM 0 HB2 ARG A 15 7.930 12.642 1.197 1.00 0.00 H new ATOM 0 HB3 ARG A 15 9.455 12.865 0.363 1.00 0.00 H new ATOM 0 HG2 ARG A 15 6.948 11.772 -0.995 1.00 0.00 H new ATOM 0 HG3 ARG A 15 7.379 13.470 -0.997 1.00 0.00 H new ATOM 0 HD2 ARG A 15 9.277 11.303 -2.001 1.00 0.00 H new ATOM 0 HD3 ARG A 15 8.125 12.104 -3.052 1.00 0.00 H new ATOM 0 HE ARG A 15 9.809 13.961 -1.483 1.00 0.00 H new ATOM 0 HH11 ARG A 15 9.475 12.107 -4.489 1.00 0.00 H new ATOM 0 HH12 ARG A 15 10.593 13.136 -5.390 1.00 0.00 H new ATOM 0 HH21 ARG A 15 11.256 15.293 -2.648 1.00 0.00 H new ATOM 0 HH22 ARG A 15 11.603 14.945 -4.345 1.00 0.00 H new ATOM 248 N ALA A 16 8.742 10.323 2.961 1.00 0.00 N ATOM 249 CA ALA A 16 9.246 10.145 4.312 1.00 0.00 C ATOM 250 C ALA A 16 9.531 8.660 4.555 1.00 0.00 C ATOM 251 O ALA A 16 10.207 8.304 5.518 1.00 0.00 O ATOM 252 CB ALA A 16 8.238 10.716 5.311 1.00 0.00 C ATOM 0 H ALA A 16 7.737 10.180 2.858 1.00 0.00 H new ATOM 0 HA ALA A 16 10.182 10.686 4.447 1.00 0.00 H new ATOM 0 HB1 ALA A 16 8.615 10.583 6.325 1.00 0.00 H new ATOM 0 HB2 ALA A 16 8.093 11.778 5.114 1.00 0.00 H new ATOM 0 HB3 ALA A 16 7.287 10.194 5.206 1.00 0.00 H new ATOM 258 N GLU A 17 9.000 7.836 3.664 1.00 0.00 N ATOM 259 CA GLU A 17 9.188 6.399 3.768 1.00 0.00 C ATOM 260 C GLU A 17 10.178 5.914 2.707 1.00 0.00 C ATOM 261 O GLU A 17 10.503 4.731 2.650 1.00 0.00 O ATOM 262 CB GLU A 17 7.854 5.661 3.652 1.00 0.00 C ATOM 263 CG GLU A 17 7.027 5.816 4.929 1.00 0.00 C ATOM 264 CD GLU A 17 5.832 4.862 4.929 1.00 0.00 C ATOM 265 OE1 GLU A 17 6.019 3.717 4.463 1.00 0.00 O ATOM 266 OE2 GLU A 17 4.756 5.297 5.396 1.00 0.00 O ATOM 0 H GLU A 17 8.439 8.136 2.866 1.00 0.00 H new ATOM 0 HA GLU A 17 9.603 6.178 4.751 1.00 0.00 H new ATOM 0 HB2 GLU A 17 7.293 6.049 2.802 1.00 0.00 H new ATOM 0 HB3 GLU A 17 8.035 4.604 3.458 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.654 5.619 5.798 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.676 6.844 5.016 1.00 0.00 H new ATOM 271 N GLN A 18 10.629 6.855 1.891 1.00 0.00 N ATOM 272 CA GLN A 18 11.574 6.540 0.834 1.00 0.00 C ATOM 273 C GLN A 18 12.935 6.175 1.430 1.00 0.00 C ATOM 274 O GLN A 18 13.930 6.850 1.171 1.00 0.00 O ATOM 275 CB GLN A 18 11.702 7.701 -0.154 1.00 0.00 C ATOM 276 CG GLN A 18 11.581 7.211 -1.597 1.00 0.00 C ATOM 277 CD GLN A 18 12.077 8.272 -2.581 1.00 0.00 C ATOM 278 OE1 GLN A 18 11.826 9.522 -2.199 1.00 0.00 O flip ATOM 279 NE2 GLN A 18 12.648 7.977 -3.618 1.00 0.00 N flip ATOM 0 H GLN A 18 10.357 7.837 1.941 1.00 0.00 H new ATOM 0 HA GLN A 18 11.197 5.678 0.283 1.00 0.00 H new ATOM 0 HB2 GLN A 18 10.928 8.442 0.048 1.00 0.00 H new ATOM 0 HB3 GLN A 18 12.662 8.197 -0.014 1.00 0.00 H new ATOM 0 HG2 GLN A 18 12.158 6.295 -1.723 1.00 0.00 H new ATOM 0 HG3 GLN A 18 10.542 6.965 -1.815 1.00 0.00 H new ATOM 0 HE21 GLN A 18 12.809 6.997 -3.851 1.00 0.00 H new ATOM 0 HE22 GLN A 18 12.965 8.710 -4.252 1.00 0.00 H new ATOM 308 N ALA A 20 12.730 3.266 4.218 1.00 0.00 N ATOM 309 CA ALA A 20 12.339 2.071 4.946 1.00 0.00 C ATOM 310 C ALA A 20 11.664 1.091 3.985 1.00 0.00 C ATOM 311 O ALA A 20 11.965 -0.102 3.996 1.00 0.00 O ATOM 312 CB ALA A 20 11.433 2.458 6.116 1.00 0.00 C ATOM 0 HA ALA A 20 13.214 1.573 5.363 1.00 0.00 H new ATOM 0 HB1 ALA A 20 11.140 1.561 6.662 1.00 0.00 H new ATOM 0 HB2 ALA A 20 11.970 3.131 6.785 1.00 0.00 H new ATOM 0 HB3 ALA A 20 10.542 2.959 5.736 1.00 0.00 H new ATOM 318 N GLN A 21 10.765 1.631 3.175 1.00 0.00 N ATOM 319 CA GLN A 21 10.045 0.819 2.209 1.00 0.00 C ATOM 320 C GLN A 21 10.988 -0.197 1.561 1.00 0.00 C ATOM 321 O GLN A 21 10.745 -1.401 1.621 1.00 0.00 O ATOM 322 CB GLN A 21 9.371 1.694 1.151 1.00 0.00 C ATOM 323 CG GLN A 21 7.944 1.217 0.872 1.00 0.00 C ATOM 324 CD GLN A 21 6.984 1.688 1.967 1.00 0.00 C ATOM 325 OE1 GLN A 21 6.275 0.909 2.583 1.00 0.00 O ATOM 326 NE2 GLN A 21 7.002 3.001 2.173 1.00 0.00 N ATOM 0 H GLN A 21 10.519 2.621 3.168 1.00 0.00 H new ATOM 0 HA GLN A 21 9.261 0.274 2.735 1.00 0.00 H new ATOM 0 HB2 GLN A 21 9.352 2.730 1.489 1.00 0.00 H new ATOM 0 HB3 GLN A 21 9.953 1.670 0.230 1.00 0.00 H new ATOM 0 HG2 GLN A 21 7.613 1.596 -0.095 1.00 0.00 H new ATOM 0 HG3 GLN A 21 7.926 0.129 0.811 1.00 0.00 H new ATOM 0 HE21 GLN A 21 7.620 3.595 1.621 1.00 0.00 H new ATOM 0 HE22 GLN A 21 6.397 3.414 2.883 1.00 0.00 H new ATOM 333 N GLU A 22 12.044 0.327 0.957 1.00 0.00 N ATOM 334 CA GLU A 22 13.025 -0.520 0.298 1.00 0.00 C ATOM 335 C GLU A 22 13.353 -1.731 1.173 1.00 0.00 C ATOM 336 O GLU A 22 12.945 -2.850 0.866 1.00 0.00 O ATOM 337 CB GLU A 22 14.291 0.271 -0.041 1.00 0.00 C ATOM 338 CG GLU A 22 14.164 0.948 -1.407 1.00 0.00 C ATOM 339 CD GLU A 22 13.257 0.140 -2.337 1.00 0.00 C ATOM 340 OE1 GLU A 22 13.436 0.176 -3.564 1.00 0.00 O ATOM 0 H GLU A 22 12.242 1.326 0.910 1.00 0.00 H new ATOM 0 HA GLU A 22 12.598 -0.878 -0.639 1.00 0.00 H new ATOM 0 HB2 GLU A 22 14.471 1.024 0.727 1.00 0.00 H new ATOM 0 HB3 GLU A 22 15.153 -0.397 -0.041 1.00 0.00 H new ATOM 0 HG2 GLU A 22 13.761 1.953 -1.283 1.00 0.00 H new ATOM 0 HG3 GLU A 22 15.151 1.054 -1.857 1.00 0.00 H new ATOM 347 N ALA A 23 14.088 -1.467 2.244 1.00 0.00 N ATOM 348 CA ALA A 23 14.475 -2.523 3.164 1.00 0.00 C ATOM 349 C ALA A 23 13.260 -3.403 3.466 1.00 0.00 C ATOM 350 O ALA A 23 13.408 -4.570 3.821 1.00 0.00 O ATOM 351 CB ALA A 23 15.074 -1.902 4.428 1.00 0.00 C ATOM 0 H ALA A 23 14.425 -0.538 2.495 1.00 0.00 H new ATOM 0 HA ALA A 23 15.239 -3.160 2.718 1.00 0.00 H new ATOM 0 HB1 ALA A 23 15.365 -2.693 5.119 1.00 0.00 H new ATOM 0 HB2 ALA A 23 15.951 -1.311 4.163 1.00 0.00 H new ATOM 0 HB3 ALA A 23 14.333 -1.259 4.903 1.00 0.00 H new ATOM 357 N HIS A 24 12.086 -2.807 3.311 1.00 0.00 N ATOM 358 CA HIS A 24 10.845 -3.522 3.564 1.00 0.00 C ATOM 359 C HIS A 24 10.530 -4.433 2.376 1.00 0.00 C ATOM 360 O HIS A 24 10.358 -5.641 2.542 1.00 0.00 O ATOM 361 CB HIS A 24 9.711 -2.546 3.882 1.00 0.00 C ATOM 362 CG HIS A 24 9.035 -2.805 5.207 1.00 0.00 C ATOM 363 ND1 HIS A 24 9.530 -2.326 6.408 1.00 0.00 N ATOM 364 CD2 HIS A 24 7.896 -3.493 5.508 1.00 0.00 C ATOM 365 CE1 HIS A 24 8.720 -2.717 7.380 1.00 0.00 C ATOM 366 NE2 HIS A 24 7.708 -3.440 6.820 1.00 0.00 N ATOM 0 H HIS A 24 11.968 -1.838 3.014 1.00 0.00 H new ATOM 0 HA HIS A 24 10.956 -4.155 4.444 1.00 0.00 H new ATOM 0 HB2 HIS A 24 10.107 -1.531 3.880 1.00 0.00 H new ATOM 0 HB3 HIS A 24 8.966 -2.599 3.088 1.00 0.00 H new ATOM 0 HD2 HIS A 24 7.256 -3.996 4.798 1.00 0.00 H new ATOM 0 HE1 HIS A 24 8.840 -2.501 8.431 1.00 0.00 H new ATOM 0 HE2 HIS A 24 6.934 -3.869 7.327 1.00 0.00 H new ATOM 374 N LYS A 25 10.461 -3.819 1.203 1.00 0.00 N ATOM 375 CA LYS A 25 10.167 -4.560 -0.013 1.00 0.00 C ATOM 376 C LYS A 25 11.395 -5.376 -0.416 1.00 0.00 C ATOM 377 O LYS A 25 11.357 -6.118 -1.397 1.00 0.00 O ATOM 378 CB LYS A 25 9.669 -3.616 -1.108 1.00 0.00 C ATOM 379 CG LYS A 25 10.704 -2.527 -1.405 1.00 0.00 C ATOM 380 CD LYS A 25 11.988 -3.132 -1.975 1.00 0.00 C ATOM 381 CE LYS A 25 12.775 -2.093 -2.776 1.00 0.00 C ATOM 382 NZ LYS A 25 11.987 -0.851 -2.928 1.00 0.00 N ATOM 0 H LYS A 25 10.603 -2.818 1.069 1.00 0.00 H new ATOM 0 HA LYS A 25 9.356 -5.268 0.158 1.00 0.00 H new ATOM 0 HB2 LYS A 25 9.462 -4.183 -2.016 1.00 0.00 H new ATOM 0 HB3 LYS A 25 8.731 -3.156 -0.798 1.00 0.00 H new ATOM 0 HG2 LYS A 25 10.290 -1.810 -2.114 1.00 0.00 H new ATOM 0 HG3 LYS A 25 10.931 -1.977 -0.492 1.00 0.00 H new ATOM 0 HD2 LYS A 25 12.606 -3.514 -1.163 1.00 0.00 H new ATOM 0 HD3 LYS A 25 11.742 -3.980 -2.615 1.00 0.00 H new ATOM 0 HE2 LYS A 25 13.717 -1.874 -2.273 1.00 0.00 H new ATOM 0 HE3 LYS A 25 13.025 -2.495 -3.758 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 12.370 -0.291 -3.717 1.00 0.00 H new ATOM 394 N ASN A 26 12.456 -5.213 0.360 1.00 0.00 N ATOM 395 CA ASN A 26 13.695 -5.926 0.096 1.00 0.00 C ATOM 396 C ASN A 26 13.680 -7.258 0.847 1.00 0.00 C ATOM 397 O ASN A 26 14.458 -8.160 0.535 1.00 0.00 O ATOM 398 CB ASN A 26 14.906 -5.125 0.577 1.00 0.00 C ATOM 399 CG ASN A 26 15.656 -4.505 -0.604 1.00 0.00 C ATOM 400 OD1 ASN A 26 15.155 -3.343 -1.013 1.00 0.00 O flip ATOM 401 ND2 ASN A 26 16.627 -5.044 -1.108 1.00 0.00 N flip ATOM 0 H ASN A 26 12.484 -4.597 1.173 1.00 0.00 H new ATOM 0 HA ASN A 26 13.772 -6.082 -0.980 1.00 0.00 H new ATOM 0 HB2 ASN A 26 14.580 -4.339 1.258 1.00 0.00 H new ATOM 0 HB3 ASN A 26 15.577 -5.775 1.138 1.00 0.00 H new ATOM 0 HD21 ASN A 26 16.960 -5.937 -0.745 1.00 0.00 H new ATOM 0 HD22 ASN A 26 17.106 -4.602 -1.893 1.00 0.00 H new ATOM 407 N ARG A 27 12.788 -7.342 1.823 1.00 0.00 N ATOM 408 CA ARG A 27 12.663 -8.550 2.622 1.00 0.00 C ATOM 409 C ARG A 27 11.748 -9.556 1.922 1.00 0.00 C ATOM 410 O ARG A 27 11.713 -10.729 2.289 1.00 0.00 O ATOM 411 CB ARG A 27 12.100 -8.237 4.009 1.00 0.00 C ATOM 412 CG ARG A 27 12.793 -7.017 4.620 1.00 0.00 C ATOM 413 CD ARG A 27 13.238 -7.302 6.056 1.00 0.00 C ATOM 414 NE ARG A 27 13.465 -6.029 6.777 1.00 0.00 N ATOM 415 CZ ARG A 27 13.457 -5.910 8.112 1.00 0.00 C ATOM 416 NH1 ARG A 27 13.233 -6.985 8.879 1.00 0.00 N ATOM 417 NH2 ARG A 27 13.672 -4.715 8.679 1.00 0.00 N ATOM 0 H ARG A 27 12.145 -6.593 2.079 1.00 0.00 H new ATOM 0 HA ARG A 27 13.659 -8.978 2.736 1.00 0.00 H new ATOM 0 HB2 ARG A 27 11.028 -8.053 3.937 1.00 0.00 H new ATOM 0 HB3 ARG A 27 12.232 -9.100 4.662 1.00 0.00 H new ATOM 0 HG2 ARG A 27 13.658 -6.744 4.015 1.00 0.00 H new ATOM 0 HG3 ARG A 27 12.114 -6.165 4.608 1.00 0.00 H new ATOM 0 HD2 ARG A 27 12.479 -7.891 6.571 1.00 0.00 H new ATOM 0 HD3 ARG A 27 14.153 -7.895 6.051 1.00 0.00 H new ATOM 0 HE ARG A 27 13.638 -5.190 6.223 1.00 0.00 H new ATOM 0 HH11 ARG A 27 13.069 -7.894 8.447 1.00 0.00 H new ATOM 0 HH12 ARG A 27 13.227 -6.894 9.895 1.00 0.00 H new ATOM 0 HH21 ARG A 27 13.842 -3.896 8.095 1.00 0.00 H new ATOM 0 HH22 ARG A 27 13.666 -4.624 9.695 1.00 0.00 H new ATOM 428 N LYS A 28 11.027 -9.061 0.927 1.00 0.00 N ATOM 429 CA LYS A 28 10.113 -9.900 0.173 1.00 0.00 C ATOM 430 C LYS A 28 10.797 -10.362 -1.115 1.00 0.00 C ATOM 431 O LYS A 28 10.770 -11.547 -1.448 1.00 0.00 O ATOM 432 CB LYS A 28 8.786 -9.174 -0.062 1.00 0.00 C ATOM 433 CG LYS A 28 8.023 -9.794 -1.235 1.00 0.00 C ATOM 434 CD LYS A 28 8.072 -8.881 -2.462 1.00 0.00 C ATOM 435 CE LYS A 28 7.445 -7.519 -2.157 1.00 0.00 C ATOM 436 NZ LYS A 28 6.292 -7.672 -1.241 1.00 0.00 N ATOM 0 H LYS A 28 11.058 -8.087 0.625 1.00 0.00 H new ATOM 0 HA LYS A 28 9.863 -10.796 0.741 1.00 0.00 H new ATOM 0 HB2 LYS A 28 8.176 -9.223 0.840 1.00 0.00 H new ATOM 0 HB3 LYS A 28 8.975 -8.119 -0.263 1.00 0.00 H new ATOM 0 HG2 LYS A 28 8.453 -10.765 -1.482 1.00 0.00 H new ATOM 0 HG3 LYS A 28 6.986 -9.969 -0.948 1.00 0.00 H new ATOM 0 HD2 LYS A 28 9.106 -8.747 -2.779 1.00 0.00 H new ATOM 0 HD3 LYS A 28 7.543 -9.351 -3.291 1.00 0.00 H new ATOM 0 HE2 LYS A 28 8.189 -6.862 -1.707 1.00 0.00 H new ATOM 0 HE3 LYS A 28 7.120 -7.046 -3.084 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 5.701 -6.818 -1.282 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 5.728 -8.497 -1.528 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 6.636 -7.809 -0.269 1.00 0.00 H new