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= -1.1 (180deg=-1.18) USER MOD Single : A 3 THR OG1 : rot 180:sc= -0.16 USER MOD Single : A 5 HIS : no HD1:sc= 0 X(o=0,f=-0.095) USER MOD Single : A 18 GLN :FLIP amide:sc= 0 F(o=-0.86,f=0) USER MOD Single : A 21 GLN : amide:sc= 0.471 K(o=0.47,f=-0.069) USER MOD Single : A 24 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 25 LYS NZ :NH3+ 150:sc= -21.5! (180deg=-21.7!) USER MOD Single : A 26 ASN : amide:sc= 0.456 X(o=0.46,f=0) USER MOD Single : A 28 LYS NZ :NH3+ -153:sc= -0.16 (180deg=-0.699) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -13.558 9.664 -6.606 1.00 0.00 N ATOM 2 CA ASP A 1 -14.125 10.325 -5.442 1.00 0.00 C ATOM 3 C ASP A 1 -13.609 9.644 -4.172 1.00 0.00 C ATOM 4 O ASP A 1 -14.380 9.368 -3.255 1.00 0.00 O ATOM 5 CB ASP A 1 -15.652 10.227 -5.443 1.00 0.00 C ATOM 6 CG ASP A 1 -16.371 11.323 -4.656 1.00 0.00 C ATOM 7 OD1 ASP A 1 -15.704 12.338 -4.358 1.00 0.00 O ATOM 8 OD2 ASP A 1 -17.571 11.122 -4.370 1.00 0.00 O ATOM 0 H1 ASP A 1 -13.810 10.195 -7.464 1.00 0.00 H new ATOM 0 H2 ASP A 1 -12.523 9.626 -6.514 1.00 0.00 H new ATOM 0 H3 ASP A 1 -13.935 8.697 -6.674 1.00 0.00 H new ATOM 0 HA ASP A 1 -13.830 11.374 -5.473 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -16.002 10.253 -6.475 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -15.939 9.259 -5.033 1.00 0.00 H new ATOM 12 N LEU A 2 -12.308 9.396 -4.160 1.00 0.00 N ATOM 13 CA LEU A 2 -11.680 8.753 -3.017 1.00 0.00 C ATOM 14 C LEU A 2 -10.170 8.674 -3.249 1.00 0.00 C ATOM 15 O LEU A 2 -9.386 8.830 -2.313 1.00 0.00 O ATOM 16 CB LEU A 2 -12.331 7.398 -2.740 1.00 0.00 C ATOM 17 CG LEU A 2 -12.253 6.372 -3.872 1.00 0.00 C ATOM 18 CD1 LEU A 2 -12.899 6.913 -5.149 1.00 0.00 C ATOM 19 CD2 LEU A 2 -10.808 5.923 -4.108 1.00 0.00 C ATOM 0 H LEU A 2 -11.671 9.628 -4.922 1.00 0.00 H new ATOM 0 HA LEU A 2 -11.834 9.345 -2.115 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -11.865 6.968 -1.854 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -13.381 7.564 -2.499 1.00 0.00 H new ATOM 0 HG LEU A 2 -12.820 5.491 -3.572 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -12.830 6.164 -5.937 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -13.947 7.142 -4.957 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -12.381 7.819 -5.463 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -10.781 5.194 -4.918 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -10.198 6.786 -4.376 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -10.415 5.469 -3.198 1.00 0.00 H new ATOM 30 N THR A 3 -9.806 8.434 -4.501 1.00 0.00 N ATOM 31 CA THR A 3 -8.404 8.334 -4.866 1.00 0.00 C ATOM 32 C THR A 3 -7.712 9.689 -4.705 1.00 0.00 C ATOM 33 O THR A 3 -6.812 9.836 -3.878 1.00 0.00 O ATOM 34 CB THR A 3 -8.326 7.776 -6.289 1.00 0.00 C ATOM 35 OG1 THR A 3 -8.548 6.380 -6.127 1.00 0.00 O ATOM 36 CG2 THR A 3 -6.915 7.865 -6.874 1.00 0.00 C ATOM 0 H THR A 3 -10.458 8.306 -5.275 1.00 0.00 H new ATOM 0 HA THR A 3 -7.870 7.652 -4.204 1.00 0.00 H new ATOM 0 HB THR A 3 -9.020 8.318 -6.931 1.00 0.00 H new ATOM 0 HG1 THR A 3 -8.516 5.940 -7.002 1.00 0.00 H new ATOM 0 HG21 THR A 3 -6.914 7.456 -7.884 1.00 0.00 H new ATOM 0 HG22 THR A 3 -6.599 8.908 -6.904 1.00 0.00 H new ATOM 0 HG23 THR A 3 -6.226 7.295 -6.251 1.00 0.00 H new ATOM 64 N HIS A 5 -8.406 11.956 -3.195 1.00 0.00 N ATOM 65 CA HIS A 5 -8.464 12.358 -1.799 1.00 0.00 C ATOM 66 C HIS A 5 -7.275 11.760 -1.044 1.00 0.00 C ATOM 67 O HIS A 5 -6.722 12.395 -0.148 1.00 0.00 O ATOM 68 CB HIS A 5 -9.811 11.979 -1.181 1.00 0.00 C ATOM 69 CG HIS A 5 -10.416 13.061 -0.317 1.00 0.00 C ATOM 70 ND1 HIS A 5 -10.824 14.282 -0.824 1.00 0.00 N ATOM 71 CD2 HIS A 5 -10.678 13.090 1.021 1.00 0.00 C ATOM 72 CE1 HIS A 5 -11.308 15.008 0.175 1.00 0.00 C ATOM 73 NE2 HIS A 5 -11.217 14.268 1.316 1.00 0.00 N ATOM 0 HA HIS A 5 -8.389 13.443 -1.725 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -10.510 11.733 -1.981 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -9.683 11.078 -0.581 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -10.481 12.292 1.721 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -11.705 16.010 0.098 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -11.514 14.569 2.244 1.00 0.00 H new ATOM 81 N LEU A 6 -6.919 10.545 -1.433 1.00 0.00 N ATOM 82 CA LEU A 6 -5.807 9.854 -0.804 1.00 0.00 C ATOM 83 C LEU A 6 -4.515 10.635 -1.060 1.00 0.00 C ATOM 84 O LEU A 6 -4.286 11.679 -0.451 1.00 0.00 O ATOM 85 CB LEU A 6 -5.746 8.398 -1.271 1.00 0.00 C ATOM 86 CG LEU A 6 -6.990 7.553 -0.991 1.00 0.00 C ATOM 87 CD1 LEU A 6 -6.620 6.081 -0.793 1.00 0.00 C ATOM 88 CD2 LEU A 6 -7.776 8.111 0.197 1.00 0.00 C ATOM 0 H LEU A 6 -7.381 10.021 -2.176 1.00 0.00 H new ATOM 0 HA LEU A 6 -5.948 9.813 0.276 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -5.559 8.389 -2.345 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -4.891 7.919 -0.794 1.00 0.00 H new ATOM 0 HG LEU A 6 -7.642 7.607 -1.862 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -7.522 5.502 -0.595 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -6.137 5.703 -1.694 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -5.937 5.988 0.052 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -8.655 7.492 0.375 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -7.144 8.107 1.085 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -8.089 9.132 -0.021 1.00 0.00 H new ATOM 99 N LEU A 7 -3.706 10.100 -1.961 1.00 0.00 N ATOM 100 CA LEU A 7 -2.444 10.733 -2.305 1.00 0.00 C ATOM 101 C LEU A 7 -1.988 11.615 -1.141 1.00 0.00 C ATOM 102 O LEU A 7 -1.968 11.174 0.007 1.00 0.00 O ATOM 103 CB LEU A 7 -2.566 11.483 -3.633 1.00 0.00 C ATOM 104 CG LEU A 7 -3.033 10.653 -4.832 1.00 0.00 C ATOM 105 CD1 LEU A 7 -3.070 11.501 -6.104 1.00 0.00 C ATOM 106 CD2 LEU A 7 -2.170 9.401 -5.000 1.00 0.00 C ATOM 0 H LEU A 7 -3.900 9.234 -2.464 1.00 0.00 H new ATOM 0 HA LEU A 7 -1.670 9.981 -2.459 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -3.261 12.312 -3.497 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -1.595 11.917 -3.873 1.00 0.00 H new ATOM 0 HG LEU A 7 -4.052 10.317 -4.641 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -3.405 10.888 -6.941 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -3.759 12.334 -5.966 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -2.072 11.887 -6.313 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -2.522 8.829 -5.858 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.132 9.693 -5.160 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -2.240 8.788 -4.102 1.00 0.00 H new ATOM 117 N ARG A 8 -1.630 12.847 -1.478 1.00 0.00 N ATOM 118 CA ARG A 8 -1.177 13.795 -0.475 1.00 0.00 C ATOM 119 C ARG A 8 -0.338 13.081 0.589 1.00 0.00 C ATOM 120 O ARG A 8 0.864 12.888 0.410 1.00 0.00 O ATOM 121 CB ARG A 8 -2.358 14.491 0.201 1.00 0.00 C ATOM 122 CG ARG A 8 -3.012 15.502 -0.744 1.00 0.00 C ATOM 123 CD ARG A 8 -2.056 16.654 -1.061 1.00 0.00 C ATOM 124 NE ARG A 8 -1.914 16.806 -2.526 1.00 0.00 N ATOM 125 CZ ARG A 8 -1.522 17.936 -3.131 1.00 0.00 C ATOM 126 NH1 ARG A 8 -1.230 19.019 -2.399 1.00 0.00 N ATOM 127 NH2 ARG A 8 -1.421 17.981 -4.466 1.00 0.00 N ATOM 0 H ARG A 8 -1.645 13.209 -2.431 1.00 0.00 H new ATOM 0 HA ARG A 8 -0.570 14.546 -0.980 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -3.094 13.749 0.511 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -2.018 14.999 1.104 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -3.306 15.004 -1.668 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -3.922 15.894 -0.290 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -2.432 17.580 -0.626 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -1.082 16.463 -0.611 1.00 0.00 H new ATOM 0 HE ARG A 8 -2.128 16.000 -3.113 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -1.306 18.983 -1.382 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -0.932 19.880 -2.858 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -1.642 17.155 -5.022 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -1.123 18.841 -4.926 1.00 0.00 H new ATOM 138 N GLU A 9 -1.006 12.708 1.670 1.00 0.00 N ATOM 139 CA GLU A 9 -0.338 12.020 2.762 1.00 0.00 C ATOM 140 C GLU A 9 0.529 10.882 2.220 1.00 0.00 C ATOM 141 O GLU A 9 1.539 10.524 2.825 1.00 0.00 O ATOM 142 CB GLU A 9 -1.351 11.500 3.783 1.00 0.00 C ATOM 143 CG GLU A 9 -2.214 10.388 3.184 1.00 0.00 C ATOM 144 CD GLU A 9 -3.674 10.535 3.612 1.00 0.00 C ATOM 145 OE1 GLU A 9 -3.886 10.868 4.799 1.00 0.00 O ATOM 146 OE2 GLU A 9 -4.546 10.312 2.745 1.00 0.00 O ATOM 0 H GLU A 9 -2.003 12.869 1.813 1.00 0.00 H new ATOM 0 HA GLU A 9 0.310 12.732 3.273 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -0.827 11.124 4.662 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -1.988 12.319 4.118 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -2.146 10.416 2.096 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -1.834 9.417 3.502 1.00 0.00 H new ATOM 151 N VAL A 10 0.103 10.343 1.088 1.00 0.00 N ATOM 152 CA VAL A 10 0.828 9.253 0.458 1.00 0.00 C ATOM 153 C VAL A 10 1.989 9.823 -0.359 1.00 0.00 C ATOM 154 O VAL A 10 3.152 9.557 -0.059 1.00 0.00 O ATOM 155 CB VAL A 10 -0.131 8.401 -0.378 1.00 0.00 C ATOM 156 CG1 VAL A 10 0.471 7.024 -0.668 1.00 0.00 C ATOM 157 CG2 VAL A 10 -1.492 8.272 0.309 1.00 0.00 C ATOM 0 H VAL A 10 -0.736 10.641 0.590 1.00 0.00 H new ATOM 0 HA VAL A 10 1.255 8.592 1.212 1.00 0.00 H new ATOM 0 HB VAL A 10 -0.285 8.907 -1.331 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -0.230 6.439 -1.263 1.00 0.00 H new ATOM 0 HG12 VAL A 10 1.404 7.143 -1.219 1.00 0.00 H new ATOM 0 HG13 VAL A 10 0.668 6.508 0.272 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -2.154 7.662 -0.306 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -1.365 7.800 1.283 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -1.929 9.262 0.440 1.00 0.00 H new ATOM 167 N LEU A 11 1.633 10.596 -1.375 1.00 0.00 N ATOM 168 CA LEU A 11 2.631 11.205 -2.237 1.00 0.00 C ATOM 169 C LEU A 11 3.734 11.824 -1.375 1.00 0.00 C ATOM 170 O LEU A 11 4.886 11.909 -1.801 1.00 0.00 O ATOM 171 CB LEU A 11 1.975 12.195 -3.200 1.00 0.00 C ATOM 172 CG LEU A 11 1.419 13.474 -2.570 1.00 0.00 C ATOM 173 CD1 LEU A 11 2.544 14.335 -1.993 1.00 0.00 C ATOM 174 CD2 LEU A 11 0.559 14.249 -3.570 1.00 0.00 C ATOM 0 H LEU A 11 0.667 10.814 -1.620 1.00 0.00 H new ATOM 0 HA LEU A 11 3.103 10.450 -2.866 1.00 0.00 H new ATOM 0 HB2 LEU A 11 2.708 12.475 -3.957 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.162 11.685 -3.717 1.00 0.00 H new ATOM 0 HG LEU A 11 0.772 13.192 -1.740 1.00 0.00 H new ATOM 0 HD11 LEU A 11 2.121 15.238 -1.552 1.00 0.00 H new ATOM 0 HD12 LEU A 11 3.077 13.772 -1.227 1.00 0.00 H new ATOM 0 HD13 LEU A 11 3.236 14.610 -2.789 1.00 0.00 H new ATOM 0 HD21 LEU A 11 0.176 15.153 -3.097 1.00 0.00 H new ATOM 0 HD22 LEU A 11 1.163 14.520 -4.436 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -0.276 13.626 -3.891 1.00 0.00 H new ATOM 185 N GLU A 12 3.344 12.240 -0.180 1.00 0.00 N ATOM 186 CA GLU A 12 4.284 12.848 0.745 1.00 0.00 C ATOM 187 C GLU A 12 4.978 11.771 1.582 1.00 0.00 C ATOM 188 O GLU A 12 6.205 11.684 1.595 1.00 0.00 O ATOM 189 CB GLU A 12 3.587 13.873 1.641 1.00 0.00 C ATOM 190 CG GLU A 12 4.007 15.298 1.273 1.00 0.00 C ATOM 191 CD GLU A 12 3.249 16.327 2.116 1.00 0.00 C ATOM 192 OE1 GLU A 12 3.190 16.119 3.347 1.00 0.00 O ATOM 193 OE2 GLU A 12 2.750 17.298 1.510 1.00 0.00 O ATOM 0 H GLU A 12 2.388 12.168 0.169 1.00 0.00 H new ATOM 0 HA GLU A 12 5.042 13.376 0.166 1.00 0.00 H new ATOM 0 HB2 GLU A 12 2.506 13.772 1.543 1.00 0.00 H new ATOM 0 HB3 GLU A 12 3.832 13.676 2.685 1.00 0.00 H new ATOM 0 HG2 GLU A 12 5.080 15.416 1.426 1.00 0.00 H new ATOM 0 HG3 GLU A 12 3.815 15.476 0.215 1.00 0.00 H new ATOM 217 N ALA A 14 5.543 8.798 1.137 1.00 0.00 N ATOM 218 CA ALA A 14 6.521 8.076 0.342 1.00 0.00 C ATOM 219 C ALA A 14 7.880 8.769 0.460 1.00 0.00 C ATOM 220 O ALA A 14 8.919 8.111 0.450 1.00 0.00 O ATOM 221 CB ALA A 14 6.035 7.985 -1.106 1.00 0.00 C ATOM 0 HA ALA A 14 6.639 7.057 0.710 1.00 0.00 H new ATOM 0 HB1 ALA A 14 6.769 7.443 -1.703 1.00 0.00 H new ATOM 0 HB2 ALA A 14 5.081 7.458 -1.137 1.00 0.00 H new ATOM 0 HB3 ALA A 14 5.908 8.989 -1.511 1.00 0.00 H new ATOM 227 N ARG A 15 7.828 10.088 0.567 1.00 0.00 N ATOM 228 CA ARG A 15 9.041 10.878 0.686 1.00 0.00 C ATOM 229 C ARG A 15 9.748 10.570 2.007 1.00 0.00 C ATOM 230 O ARG A 15 10.976 10.580 2.077 1.00 0.00 O ATOM 231 CB ARG A 15 8.734 12.376 0.617 1.00 0.00 C ATOM 232 CG ARG A 15 7.941 12.715 -0.646 1.00 0.00 C ATOM 233 CD ARG A 15 8.808 12.552 -1.896 1.00 0.00 C ATOM 234 NE ARG A 15 9.732 13.702 -2.026 1.00 0.00 N ATOM 235 CZ ARG A 15 9.412 14.858 -2.623 1.00 0.00 C ATOM 236 NH1 ARG A 15 8.192 15.026 -3.149 1.00 0.00 N ATOM 237 NH2 ARG A 15 10.315 15.846 -2.692 1.00 0.00 N ATOM 0 H ARG A 15 6.964 10.630 0.574 1.00 0.00 H new ATOM 0 HA ARG A 15 9.691 10.614 -0.148 1.00 0.00 H new ATOM 0 HB2 ARG A 15 8.167 12.676 1.498 1.00 0.00 H new ATOM 0 HB3 ARG A 15 9.665 12.943 0.629 1.00 0.00 H new ATOM 0 HG2 ARG A 15 7.068 12.066 -0.717 1.00 0.00 H new ATOM 0 HG3 ARG A 15 7.573 13.739 -0.585 1.00 0.00 H new ATOM 0 HD2 ARG A 15 9.376 11.624 -1.836 1.00 0.00 H new ATOM 0 HD3 ARG A 15 8.175 12.482 -2.781 1.00 0.00 H new ATOM 0 HE ARG A 15 10.670 13.608 -1.637 1.00 0.00 H new ATOM 0 HH11 ARG A 15 7.505 14.274 -3.095 1.00 0.00 H new ATOM 0 HH12 ARG A 15 7.949 15.906 -3.603 1.00 0.00 H new ATOM 0 HH21 ARG A 15 11.244 15.717 -2.290 1.00 0.00 H new ATOM 0 HH22 ARG A 15 10.073 16.727 -3.146 1.00 0.00 H new ATOM 248 N ALA A 16 8.941 10.302 3.025 1.00 0.00 N ATOM 249 CA ALA A 16 9.475 9.992 4.340 1.00 0.00 C ATOM 250 C ALA A 16 9.635 8.476 4.476 1.00 0.00 C ATOM 251 O ALA A 16 10.315 7.999 5.384 1.00 0.00 O ATOM 252 CB ALA A 16 8.556 10.580 5.415 1.00 0.00 C ATOM 0 H ALA A 16 7.923 10.293 2.965 1.00 0.00 H new ATOM 0 HA ALA A 16 10.460 10.441 4.471 1.00 0.00 H new ATOM 0 HB1 ALA A 16 8.956 10.348 6.402 1.00 0.00 H new ATOM 0 HB2 ALA A 16 8.498 11.661 5.292 1.00 0.00 H new ATOM 0 HB3 ALA A 16 7.559 10.150 5.317 1.00 0.00 H new ATOM 258 N GLU A 17 8.998 7.762 3.560 1.00 0.00 N ATOM 259 CA GLU A 17 9.061 6.310 3.566 1.00 0.00 C ATOM 260 C GLU A 17 10.004 5.816 2.466 1.00 0.00 C ATOM 261 O GLU A 17 10.190 4.611 2.299 1.00 0.00 O ATOM 262 CB GLU A 17 7.668 5.699 3.408 1.00 0.00 C ATOM 263 CG GLU A 17 6.882 5.779 4.719 1.00 0.00 C ATOM 264 CD GLU A 17 5.666 4.851 4.687 1.00 0.00 C ATOM 265 OE1 GLU A 17 5.147 4.634 3.570 1.00 0.00 O ATOM 266 OE2 GLU A 17 5.281 4.381 5.779 1.00 0.00 O ATOM 0 H GLU A 17 8.436 8.162 2.809 1.00 0.00 H new ATOM 0 HA GLU A 17 9.455 5.987 4.529 1.00 0.00 H new ATOM 0 HB2 GLU A 17 7.124 6.222 2.621 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.757 4.658 3.096 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.530 5.507 5.553 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.556 6.805 4.890 1.00 0.00 H new ATOM 271 N GLN A 18 10.574 6.771 1.747 1.00 0.00 N ATOM 272 CA GLN A 18 11.493 6.448 0.668 1.00 0.00 C ATOM 273 C GLN A 18 12.795 5.879 1.233 1.00 0.00 C ATOM 274 O GLN A 18 13.867 6.442 1.018 1.00 0.00 O ATOM 275 CB GLN A 18 11.763 7.672 -0.207 1.00 0.00 C ATOM 276 CG GLN A 18 11.486 7.366 -1.680 1.00 0.00 C ATOM 277 CD GLN A 18 11.388 8.654 -2.499 1.00 0.00 C ATOM 278 OE1 GLN A 18 12.200 9.622 -2.083 1.00 0.00 O flip ATOM 279 NE2 GLN A 18 10.627 8.762 -3.447 1.00 0.00 N flip ATOM 0 H GLN A 18 10.418 7.769 1.890 1.00 0.00 H new ATOM 0 HA GLN A 18 11.031 5.688 0.038 1.00 0.00 H new ATOM 0 HB2 GLN A 18 11.136 8.502 0.120 1.00 0.00 H new ATOM 0 HB3 GLN A 18 12.799 7.988 -0.086 1.00 0.00 H new ATOM 0 HG2 GLN A 18 12.281 6.736 -2.080 1.00 0.00 H new ATOM 0 HG3 GLN A 18 10.557 6.802 -1.770 1.00 0.00 H new ATOM 0 HE21 GLN A 18 10.030 7.979 -3.714 1.00 0.00 H new ATOM 0 HE22 GLN A 18 10.588 9.635 -3.973 1.00 0.00 H new ATOM 308 N ALA A 20 12.277 2.890 3.938 1.00 0.00 N ATOM 309 CA ALA A 20 11.744 1.722 4.617 1.00 0.00 C ATOM 310 C ALA A 20 11.071 0.807 3.594 1.00 0.00 C ATOM 311 O ALA A 20 11.353 -0.390 3.545 1.00 0.00 O ATOM 312 CB ALA A 20 10.783 2.168 5.723 1.00 0.00 C ATOM 0 HA ALA A 20 12.545 1.154 5.091 1.00 0.00 H new ATOM 0 HB1 ALA A 20 10.383 1.291 6.233 1.00 0.00 H new ATOM 0 HB2 ALA A 20 11.317 2.792 6.439 1.00 0.00 H new ATOM 0 HB3 ALA A 20 9.964 2.738 5.285 1.00 0.00 H new ATOM 318 N GLN A 21 10.190 1.402 2.802 1.00 0.00 N ATOM 319 CA GLN A 21 9.474 0.655 1.783 1.00 0.00 C ATOM 320 C GLN A 21 10.427 -0.290 1.050 1.00 0.00 C ATOM 321 O GLN A 21 10.172 -1.491 0.961 1.00 0.00 O ATOM 322 CB GLN A 21 8.773 1.597 0.803 1.00 0.00 C ATOM 323 CG GLN A 21 7.347 1.127 0.514 1.00 0.00 C ATOM 324 CD GLN A 21 6.381 1.602 1.600 1.00 0.00 C ATOM 325 OE1 GLN A 21 5.666 0.827 2.214 1.00 0.00 O ATOM 326 NE2 GLN A 21 6.400 2.916 1.803 1.00 0.00 N ATOM 0 H GLN A 21 9.956 2.394 2.846 1.00 0.00 H new ATOM 0 HA GLN A 21 8.705 0.056 2.272 1.00 0.00 H new ATOM 0 HB2 GLN A 21 8.750 2.606 1.216 1.00 0.00 H new ATOM 0 HB3 GLN A 21 9.339 1.646 -0.127 1.00 0.00 H new ATOM 0 HG2 GLN A 21 7.025 1.507 -0.455 1.00 0.00 H new ATOM 0 HG3 GLN A 21 7.325 0.039 0.453 1.00 0.00 H new ATOM 0 HE21 GLN A 21 7.023 3.508 1.254 1.00 0.00 H new ATOM 0 HE22 GLN A 21 5.791 3.332 2.508 1.00 0.00 H new ATOM 333 N GLU A 22 11.507 0.288 0.542 1.00 0.00 N ATOM 334 CA GLU A 22 12.500 -0.488 -0.183 1.00 0.00 C ATOM 335 C GLU A 22 12.905 -1.721 0.630 1.00 0.00 C ATOM 336 O GLU A 22 12.611 -2.849 0.239 1.00 0.00 O ATOM 337 CB GLU A 22 13.719 0.368 -0.526 1.00 0.00 C ATOM 338 CG GLU A 22 14.121 0.187 -1.991 1.00 0.00 C ATOM 339 CD GLU A 22 12.891 -0.034 -2.873 1.00 0.00 C ATOM 340 OE1 GLU A 22 12.526 0.854 -3.660 1.00 0.00 O ATOM 0 H GLU A 22 11.716 1.284 0.618 1.00 0.00 H new ATOM 0 HA GLU A 22 12.058 -0.824 -1.121 1.00 0.00 H new ATOM 0 HB2 GLU A 22 13.497 1.418 -0.333 1.00 0.00 H new ATOM 0 HB3 GLU A 22 14.553 0.095 0.120 1.00 0.00 H new ATOM 0 HG2 GLU A 22 14.666 1.067 -2.334 1.00 0.00 H new ATOM 0 HG3 GLU A 22 14.797 -0.663 -2.084 1.00 0.00 H new ATOM 347 N ALA A 23 13.574 -1.462 1.744 1.00 0.00 N ATOM 348 CA ALA A 23 14.022 -2.536 2.613 1.00 0.00 C ATOM 349 C ALA A 23 12.854 -3.485 2.890 1.00 0.00 C ATOM 350 O ALA A 23 13.057 -4.674 3.131 1.00 0.00 O ATOM 351 CB ALA A 23 14.609 -1.944 3.897 1.00 0.00 C ATOM 0 H ALA A 23 13.816 -0.524 2.064 1.00 0.00 H new ATOM 0 HA ALA A 23 14.810 -3.115 2.131 1.00 0.00 H new ATOM 0 HB1 ALA A 23 14.945 -2.750 4.549 1.00 0.00 H new ATOM 0 HB2 ALA A 23 15.454 -1.302 3.648 1.00 0.00 H new ATOM 0 HB3 ALA A 23 13.846 -1.357 4.409 1.00 0.00 H new ATOM 357 N HIS A 24 11.655 -2.922 2.848 1.00 0.00 N ATOM 358 CA HIS A 24 10.454 -3.702 3.091 1.00 0.00 C ATOM 359 C HIS A 24 10.237 -4.686 1.939 1.00 0.00 C ATOM 360 O HIS A 24 10.452 -5.887 2.095 1.00 0.00 O ATOM 361 CB HIS A 24 9.249 -2.788 3.323 1.00 0.00 C ATOM 362 CG HIS A 24 8.429 -3.147 4.539 1.00 0.00 C ATOM 363 ND1 HIS A 24 8.721 -2.673 5.807 1.00 0.00 N ATOM 364 CD2 HIS A 24 7.327 -3.938 4.669 1.00 0.00 C ATOM 365 CE1 HIS A 24 7.827 -3.164 6.653 1.00 0.00 C ATOM 366 NE2 HIS A 24 6.964 -3.949 5.946 1.00 0.00 N ATOM 0 H HIS A 24 11.490 -1.935 2.649 1.00 0.00 H new ATOM 0 HA HIS A 24 10.576 -4.286 4.004 1.00 0.00 H new ATOM 0 HB2 HIS A 24 9.600 -1.761 3.425 1.00 0.00 H new ATOM 0 HB3 HIS A 24 8.607 -2.820 2.443 1.00 0.00 H new ATOM 0 HD2 HIS A 24 6.832 -4.467 3.868 1.00 0.00 H new ATOM 0 HE1 HIS A 24 7.788 -2.976 7.716 1.00 0.00 H new ATOM 0 HE2 HIS A 24 6.171 -4.460 6.334 1.00 0.00 H new ATOM 374 N LYS A 25 9.816 -4.140 0.808 1.00 0.00 N ATOM 375 CA LYS A 25 9.569 -4.953 -0.370 1.00 0.00 C ATOM 376 C LYS A 25 10.814 -5.788 -0.678 1.00 0.00 C ATOM 377 O LYS A 25 10.725 -6.821 -1.340 1.00 0.00 O ATOM 378 CB LYS A 25 9.110 -4.080 -1.538 1.00 0.00 C ATOM 379 CG LYS A 25 10.228 -3.140 -1.993 1.00 0.00 C ATOM 380 CD LYS A 25 9.714 -1.707 -2.142 1.00 0.00 C ATOM 381 CE LYS A 25 10.543 -0.931 -3.167 1.00 0.00 C ATOM 382 NZ LYS A 25 11.939 -1.425 -3.184 1.00 0.00 N ATOM 0 H LYS A 25 9.640 -3.143 0.682 1.00 0.00 H new ATOM 0 HA LYS A 25 8.753 -5.652 -0.186 1.00 0.00 H new ATOM 0 HB2 LYS A 25 8.801 -4.713 -2.370 1.00 0.00 H new ATOM 0 HB3 LYS A 25 8.239 -3.497 -1.240 1.00 0.00 H new ATOM 0 HG2 LYS A 25 11.044 -3.164 -1.271 1.00 0.00 H new ATOM 0 HG3 LYS A 25 10.633 -3.485 -2.944 1.00 0.00 H new ATOM 0 HD2 LYS A 25 8.669 -1.722 -2.451 1.00 0.00 H new ATOM 0 HD3 LYS A 25 9.754 -1.200 -1.178 1.00 0.00 H new ATOM 0 HE2 LYS A 25 10.101 -1.038 -4.158 1.00 0.00 H new ATOM 0 HE3 LYS A 25 10.530 0.132 -2.925 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 12.339 -1.303 -4.136 1.00 0.00 H new ATOM 394 N ASN A 26 11.946 -5.309 -0.183 1.00 0.00 N ATOM 395 CA ASN A 26 13.208 -5.997 -0.397 1.00 0.00 C ATOM 396 C ASN A 26 13.162 -7.363 0.291 1.00 0.00 C ATOM 397 O ASN A 26 13.544 -8.373 -0.298 1.00 0.00 O ATOM 398 CB ASN A 26 14.374 -5.208 0.199 1.00 0.00 C ATOM 399 CG ASN A 26 15.214 -4.556 -0.903 1.00 0.00 C ATOM 400 OD1 ASN A 26 16.383 -4.853 -1.085 1.00 0.00 O ATOM 401 ND2 ASN A 26 14.554 -3.653 -1.622 1.00 0.00 N ATOM 0 H ASN A 26 12.015 -4.452 0.366 1.00 0.00 H new ATOM 0 HA ASN A 26 13.356 -6.102 -1.472 1.00 0.00 H new ATOM 0 HB2 ASN A 26 13.992 -4.441 0.873 1.00 0.00 H new ATOM 0 HB3 ASN A 26 15.001 -5.872 0.795 1.00 0.00 H new ATOM 0 HD21 ASN A 26 15.026 -3.160 -2.380 1.00 0.00 H new ATOM 0 HD22 ASN A 26 13.575 -3.453 -1.415 1.00 0.00 H new ATOM 407 N ARG A 27 12.687 -7.352 1.528 1.00 0.00 N ATOM 408 CA ARG A 27 12.587 -8.576 2.303 1.00 0.00 C ATOM 409 C ARG A 27 11.682 -9.583 1.587 1.00 0.00 C ATOM 410 O ARG A 27 11.852 -10.792 1.738 1.00 0.00 O ATOM 411 CB ARG A 27 12.027 -8.301 3.700 1.00 0.00 C ATOM 412 CG ARG A 27 12.859 -7.241 4.424 1.00 0.00 C ATOM 413 CD ARG A 27 13.314 -7.746 5.795 1.00 0.00 C ATOM 414 NE ARG A 27 14.328 -6.827 6.363 1.00 0.00 N ATOM 415 CZ ARG A 27 15.632 -6.869 6.060 1.00 0.00 C ATOM 416 NH1 ARG A 27 16.090 -7.784 5.196 1.00 0.00 N ATOM 417 NH2 ARG A 27 16.478 -5.995 6.623 1.00 0.00 N ATOM 0 H ARG A 27 12.367 -6.513 2.013 1.00 0.00 H new ATOM 0 HA ARG A 27 13.591 -8.989 2.403 1.00 0.00 H new ATOM 0 HB2 ARG A 27 10.993 -7.966 3.622 1.00 0.00 H new ATOM 0 HB3 ARG A 27 12.020 -9.223 4.281 1.00 0.00 H new ATOM 0 HG2 ARG A 27 13.729 -6.981 3.821 1.00 0.00 H new ATOM 0 HG3 ARG A 27 12.271 -6.331 4.544 1.00 0.00 H new ATOM 0 HD2 ARG A 27 12.459 -7.818 6.467 1.00 0.00 H new ATOM 0 HD3 ARG A 27 13.731 -8.749 5.702 1.00 0.00 H new ATOM 0 HE ARG A 27 14.013 -6.118 7.026 1.00 0.00 H new ATOM 0 HH11 ARG A 27 15.446 -8.449 4.768 1.00 0.00 H new ATOM 0 HH12 ARG A 27 17.083 -7.816 4.965 1.00 0.00 H new ATOM 0 HH21 ARG A 27 16.129 -5.299 7.281 1.00 0.00 H new ATOM 0 HH22 ARG A 27 17.471 -6.026 6.393 1.00 0.00 H new ATOM 428 N LYS A 28 10.740 -9.046 0.826 1.00 0.00 N ATOM 429 CA LYS A 28 9.810 -9.882 0.087 1.00 0.00 C ATOM 430 C LYS A 28 10.551 -10.579 -1.055 1.00 0.00 C ATOM 431 O LYS A 28 10.638 -11.805 -1.087 1.00 0.00 O ATOM 432 CB LYS A 28 8.603 -9.063 -0.372 1.00 0.00 C ATOM 433 CG LYS A 28 7.702 -9.884 -1.298 1.00 0.00 C ATOM 434 CD LYS A 28 7.611 -9.242 -2.684 1.00 0.00 C ATOM 435 CE LYS A 28 6.955 -7.861 -2.606 1.00 0.00 C ATOM 436 NZ LYS A 28 5.775 -7.897 -1.714 1.00 0.00 N ATOM 0 H LYS A 28 10.601 -8.043 0.705 1.00 0.00 H new ATOM 0 HA LYS A 28 9.409 -10.665 0.730 1.00 0.00 H new ATOM 0 HB2 LYS A 28 8.033 -8.732 0.496 1.00 0.00 H new ATOM 0 HB3 LYS A 28 8.943 -8.167 -0.891 1.00 0.00 H new ATOM 0 HG2 LYS A 28 8.093 -10.897 -1.388 1.00 0.00 H new ATOM 0 HG3 LYS A 28 6.705 -9.964 -0.864 1.00 0.00 H new ATOM 0 HD2 LYS A 28 8.609 -9.151 -3.113 1.00 0.00 H new ATOM 0 HD3 LYS A 28 7.035 -9.885 -3.350 1.00 0.00 H new ATOM 0 HE2 LYS A 28 7.675 -7.130 -2.237 1.00 0.00 H new ATOM 0 HE3 LYS A 28 6.655 -7.538 -3.603 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 5.100 -7.160 -2.001 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 5.318 -8.829 -1.780 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 6.076 -7.728 -0.733 1.00 0.00 H new