USER MOD reduce.3.24.130724 H: found=0, std=0, add=162, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 162 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 1 GLY H1 : A 1 GLY N : A 9 ASP CG :(NH2R) USER MOD NoAdj-H: A 1 GLY H2 : A 1 GLY N : A 9 ASP CG :(NH2R) USER MOD Set 1.1: A 12 GLN : amide:sc= -0.051 K(o=1.5,f=-0.51) USER MOD Set 1.2: A 18 SER OG : rot 104:sc= 1.57 USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.151 (180deg=-0.151) USER MOD Single : A 3 SER OG : rot -73:sc= 0.878 USER MOD Single : A 4 GLN : amide:sc= 0.618 K(o=0.62,f=-0.00037) USER MOD Single : A 13 THR OG1 : rot -42:sc= 1.2 USER MOD Single : A 14 TYR OH : rot 149:sc= 1.07 USER MOD Single : A 21 ASN : amide:sc= 0.773 K(o=0.77,f=-3.2!) USER MOD Single : A 22 GLN : amide:sc= 1.15 K(o=1.1,f=-0.012) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.516 0.342 0.863 1.00 0.00 N ATOM 2 CA GLY A 1 2.235 1.530 0.388 1.00 0.00 C ATOM 3 C GLY A 1 3.765 1.401 0.353 1.00 0.00 C ATOM 4 O GLY A 1 4.308 0.322 0.127 1.00 0.00 O ATOM 0 H3 GLY A 1 0.493 0.527 0.850 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.884 1.770 -0.616 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.972 2.373 1.027 1.00 0.00 H new ATOM 8 N LEU A 2 4.468 2.514 0.607 1.00 0.00 N ATOM 9 CA LEU A 2 5.926 2.730 0.696 1.00 0.00 C ATOM 10 C LEU A 2 6.773 2.295 -0.517 1.00 0.00 C ATOM 11 O LEU A 2 7.401 3.147 -1.146 1.00 0.00 O ATOM 12 CB LEU A 2 6.445 2.139 2.024 1.00 0.00 C ATOM 13 CG LEU A 2 7.951 2.337 2.284 1.00 0.00 C ATOM 14 CD1 LEU A 2 8.330 3.815 2.405 1.00 0.00 C ATOM 15 CD2 LEU A 2 8.331 1.641 3.592 1.00 0.00 C ATOM 0 H LEU A 2 3.973 3.390 0.775 1.00 0.00 H new ATOM 0 HA LEU A 2 6.062 3.811 0.678 1.00 0.00 H new ATOM 0 HB2 LEU A 2 5.888 2.589 2.846 1.00 0.00 H new ATOM 0 HB3 LEU A 2 6.227 1.071 2.038 1.00 0.00 H new ATOM 0 HG LEU A 2 8.485 1.913 1.434 1.00 0.00 H new ATOM 0 HD11 LEU A 2 9.401 3.902 2.588 1.00 0.00 H new ATOM 0 HD12 LEU A 2 8.077 4.333 1.480 1.00 0.00 H new ATOM 0 HD13 LEU A 2 7.783 4.264 3.234 1.00 0.00 H new ATOM 0 HD21 LEU A 2 9.396 1.778 3.781 1.00 0.00 H new ATOM 0 HD22 LEU A 2 7.758 2.072 4.413 1.00 0.00 H new ATOM 0 HD23 LEU A 2 8.110 0.576 3.515 1.00 0.00 H new ATOM 27 N SER A 3 6.817 0.991 -0.784 1.00 0.00 N ATOM 28 CA SER A 3 7.530 0.178 -1.788 1.00 0.00 C ATOM 29 C SER A 3 8.110 -1.093 -1.155 1.00 0.00 C ATOM 30 O SER A 3 8.673 -1.056 -0.057 1.00 0.00 O ATOM 31 CB SER A 3 8.570 0.908 -2.654 1.00 0.00 C ATOM 32 OG SER A 3 9.513 1.614 -1.872 1.00 0.00 O ATOM 0 H SER A 3 6.257 0.369 -0.201 1.00 0.00 H new ATOM 0 HA SER A 3 6.755 -0.089 -2.507 1.00 0.00 H new ATOM 0 HB2 SER A 3 9.090 0.185 -3.282 1.00 0.00 H new ATOM 0 HB3 SER A 3 8.061 1.603 -3.322 1.00 0.00 H new ATOM 0 HG SER A 3 9.089 2.409 -1.487 1.00 0.00 H new ATOM 38 N GLN A 4 7.899 -2.248 -1.797 1.00 0.00 N ATOM 39 CA GLN A 4 8.243 -3.582 -1.280 1.00 0.00 C ATOM 40 C GLN A 4 8.154 -4.728 -2.316 1.00 0.00 C ATOM 41 O GLN A 4 8.675 -5.813 -2.052 1.00 0.00 O ATOM 42 CB GLN A 4 7.296 -3.907 -0.101 1.00 0.00 C ATOM 43 CG GLN A 4 7.855 -4.890 0.943 1.00 0.00 C ATOM 44 CD GLN A 4 9.079 -4.410 1.730 1.00 0.00 C ATOM 45 OE1 GLN A 4 9.738 -5.184 2.406 1.00 0.00 O ATOM 46 NE2 GLN A 4 9.443 -3.146 1.722 1.00 0.00 N ATOM 0 H GLN A 4 7.470 -2.283 -2.722 1.00 0.00 H new ATOM 0 HA GLN A 4 9.290 -3.531 -0.980 1.00 0.00 H new ATOM 0 HB2 GLN A 4 7.038 -2.976 0.403 1.00 0.00 H new ATOM 0 HB3 GLN A 4 6.370 -4.318 -0.503 1.00 0.00 H new ATOM 0 HG2 GLN A 4 7.062 -5.126 1.652 1.00 0.00 H new ATOM 0 HG3 GLN A 4 8.115 -5.819 0.435 1.00 0.00 H new ATOM 0 HE21 GLN A 4 8.918 -2.468 1.170 1.00 0.00 H new ATOM 0 HE22 GLN A 4 10.250 -2.844 2.268 1.00 0.00 H new ATOM 55 N GLY A 5 7.500 -4.539 -3.467 1.00 0.00 N ATOM 56 CA GLY A 5 7.124 -5.606 -4.401 1.00 0.00 C ATOM 57 C GLY A 5 5.650 -5.495 -4.789 1.00 0.00 C ATOM 58 O GLY A 5 5.237 -4.451 -5.272 1.00 0.00 O ATOM 0 H GLY A 5 7.209 -3.614 -3.783 1.00 0.00 H new ATOM 0 HA2 GLY A 5 7.745 -5.548 -5.295 1.00 0.00 H new ATOM 0 HA3 GLY A 5 7.312 -6.578 -3.944 1.00 0.00 H new ATOM 62 N VAL A 6 4.856 -6.556 -4.595 1.00 0.00 N ATOM 63 CA VAL A 6 3.380 -6.497 -4.639 1.00 0.00 C ATOM 64 C VAL A 6 2.729 -7.539 -3.725 1.00 0.00 C ATOM 65 O VAL A 6 3.265 -8.636 -3.559 1.00 0.00 O ATOM 66 CB VAL A 6 2.786 -6.680 -6.060 1.00 0.00 C ATOM 67 CG1 VAL A 6 2.930 -5.450 -6.960 1.00 0.00 C ATOM 68 CG2 VAL A 6 3.350 -7.896 -6.812 1.00 0.00 C ATOM 0 H VAL A 6 5.218 -7.490 -4.401 1.00 0.00 H new ATOM 0 HA VAL A 6 3.151 -5.490 -4.291 1.00 0.00 H new ATOM 0 HB VAL A 6 1.727 -6.843 -5.858 1.00 0.00 H new ATOM 0 HG11 VAL A 6 2.490 -5.659 -7.935 1.00 0.00 H new ATOM 0 HG12 VAL A 6 2.416 -4.604 -6.504 1.00 0.00 H new ATOM 0 HG13 VAL A 6 3.986 -5.210 -7.082 1.00 0.00 H new ATOM 0 HG21 VAL A 6 2.889 -7.960 -7.798 1.00 0.00 H new ATOM 0 HG22 VAL A 6 4.429 -7.787 -6.923 1.00 0.00 H new ATOM 0 HG23 VAL A 6 3.133 -8.804 -6.250 1.00 0.00 H new ATOM 78 N GLU A 7 1.537 -7.222 -3.209 1.00 0.00 N ATOM 79 CA GLU A 7 0.323 -8.057 -3.296 1.00 0.00 C ATOM 80 C GLU A 7 -0.927 -7.188 -3.032 1.00 0.00 C ATOM 81 O GLU A 7 -1.676 -6.947 -3.980 1.00 0.00 O ATOM 82 CB GLU A 7 0.379 -9.335 -2.433 1.00 0.00 C ATOM 83 CG GLU A 7 -0.664 -10.377 -2.873 1.00 0.00 C ATOM 84 CD GLU A 7 -0.461 -11.677 -2.088 1.00 0.00 C ATOM 85 OE1 GLU A 7 -0.819 -11.725 -0.891 1.00 0.00 O ATOM 86 OE2 GLU A 7 0.228 -12.593 -2.588 1.00 0.00 O ATOM 0 H GLU A 7 1.380 -6.351 -2.702 1.00 0.00 H new ATOM 0 HA GLU A 7 0.259 -8.444 -4.313 1.00 0.00 H new ATOM 0 HB2 GLU A 7 1.376 -9.771 -2.497 1.00 0.00 H new ATOM 0 HB3 GLU A 7 0.211 -9.074 -1.388 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -1.670 -9.992 -2.704 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -0.572 -10.569 -3.942 1.00 0.00 H new ATOM 93 N PRO A 8 -1.134 -6.664 -1.803 1.00 0.00 N ATOM 94 CA PRO A 8 -1.695 -5.314 -1.669 1.00 0.00 C ATOM 95 C PRO A 8 -1.036 -4.452 -0.571 1.00 0.00 C ATOM 96 O PRO A 8 -0.527 -4.963 0.428 1.00 0.00 O ATOM 97 CB PRO A 8 -3.165 -5.557 -1.327 1.00 0.00 C ATOM 98 CG PRO A 8 -3.082 -6.750 -0.376 1.00 0.00 C ATOM 99 CD PRO A 8 -1.805 -7.488 -0.797 1.00 0.00 C ATOM 0 HA PRO A 8 -1.529 -4.749 -2.586 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -3.621 -4.689 -0.852 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -3.757 -5.783 -2.214 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -3.029 -6.426 0.663 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -3.959 -7.391 -0.466 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -1.154 -7.650 0.062 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -2.046 -8.470 -1.204 1.00 0.00 H new ATOM 107 N ASP A 9 -1.168 -3.129 -0.696 1.00 0.00 N ATOM 108 CA ASP A 9 -1.175 -2.189 0.432 1.00 0.00 C ATOM 109 C ASP A 9 -2.207 -1.072 0.220 1.00 0.00 C ATOM 110 O ASP A 9 -1.862 0.073 -0.043 1.00 0.00 O ATOM 111 CB ASP A 9 0.236 -1.704 0.833 1.00 0.00 C ATOM 112 CG ASP A 9 0.844 -0.507 0.079 1.00 0.00 C ATOM 113 OD1 ASP A 9 1.367 -0.768 -1.027 1.00 0.00 O ATOM 0 H ASP A 9 -1.275 -2.671 -1.601 1.00 0.00 H new ATOM 0 HA ASP A 9 -1.510 -2.736 1.313 1.00 0.00 H new ATOM 0 HB2 ASP A 9 0.210 -1.450 1.893 1.00 0.00 H new ATOM 0 HB3 ASP A 9 0.919 -2.546 0.724 1.00 0.00 H new ATOM 118 N ILE A 10 -3.493 -1.419 0.312 1.00 0.00 N ATOM 119 CA ILE A 10 -4.623 -0.482 0.329 1.00 0.00 C ATOM 120 C ILE A 10 -4.679 0.163 1.721 1.00 0.00 C ATOM 121 O ILE A 10 -5.351 -0.332 2.627 1.00 0.00 O ATOM 122 CB ILE A 10 -5.948 -1.181 -0.068 1.00 0.00 C ATOM 123 CG1 ILE A 10 -5.808 -1.928 -1.417 1.00 0.00 C ATOM 124 CG2 ILE A 10 -7.073 -0.129 -0.157 1.00 0.00 C ATOM 125 CD1 ILE A 10 -7.055 -2.710 -1.849 1.00 0.00 C ATOM 0 H ILE A 10 -3.788 -2.393 0.379 1.00 0.00 H new ATOM 0 HA ILE A 10 -4.481 0.300 -0.417 1.00 0.00 H new ATOM 0 HB ILE A 10 -6.193 -1.919 0.696 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -5.563 -1.204 -2.194 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -4.968 -2.619 -1.349 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -8.007 -0.617 -0.436 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -7.193 0.358 0.811 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -6.815 0.617 -0.909 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -6.864 -3.200 -2.804 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -7.292 -3.462 -1.096 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -7.896 -2.025 -1.955 1.00 0.00 H new ATOM 137 N GLY A 11 -3.905 1.232 1.881 1.00 0.00 N ATOM 138 CA GLY A 11 -3.478 1.818 3.155 1.00 0.00 C ATOM 139 C GLY A 11 -2.009 2.239 3.052 1.00 0.00 C ATOM 140 O GLY A 11 -1.399 2.083 1.991 1.00 0.00 O ATOM 0 H GLY A 11 -3.536 1.745 1.081 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -4.099 2.680 3.398 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -3.606 1.096 3.961 1.00 0.00 H new ATOM 144 N GLN A 12 -1.422 2.779 4.120 1.00 0.00 N ATOM 145 CA GLN A 12 0.014 3.036 4.312 1.00 0.00 C ATOM 146 C GLN A 12 0.614 4.136 3.408 1.00 0.00 C ATOM 147 O GLN A 12 1.323 5.024 3.887 1.00 0.00 O ATOM 148 CB GLN A 12 0.750 1.690 4.183 1.00 0.00 C ATOM 149 CG GLN A 12 2.200 1.674 4.676 1.00 0.00 C ATOM 150 CD GLN A 12 2.899 0.387 4.243 1.00 0.00 C ATOM 151 OE1 GLN A 12 2.367 -0.710 4.281 1.00 0.00 O ATOM 152 NE2 GLN A 12 4.113 0.477 3.747 1.00 0.00 N ATOM 0 H GLN A 12 -1.969 3.069 4.930 1.00 0.00 H new ATOM 0 HA GLN A 12 0.151 3.456 5.308 1.00 0.00 H new ATOM 0 HB2 GLN A 12 0.190 0.936 4.736 1.00 0.00 H new ATOM 0 HB3 GLN A 12 0.739 1.390 3.135 1.00 0.00 H new ATOM 0 HG2 GLN A 12 2.735 2.537 4.278 1.00 0.00 H new ATOM 0 HG3 GLN A 12 2.222 1.759 5.762 1.00 0.00 H new ATOM 0 HE21 GLN A 12 4.580 1.383 3.704 1.00 0.00 H new ATOM 0 HE22 GLN A 12 4.588 -0.359 3.405 1.00 0.00 H new ATOM 161 N THR A 13 0.410 4.079 2.086 1.00 0.00 N ATOM 162 CA THR A 13 0.772 5.110 1.091 1.00 0.00 C ATOM 163 C THR A 13 0.090 4.931 -0.277 1.00 0.00 C ATOM 164 O THR A 13 -0.162 5.939 -0.933 1.00 0.00 O ATOM 165 CB THR A 13 2.292 5.172 0.807 1.00 0.00 C ATOM 166 OG1 THR A 13 3.086 4.729 1.885 1.00 0.00 O ATOM 167 CG2 THR A 13 2.760 6.594 0.508 1.00 0.00 C ATOM 0 H THR A 13 -0.036 3.270 1.653 1.00 0.00 H new ATOM 0 HA THR A 13 0.423 6.028 1.564 1.00 0.00 H new ATOM 0 HB THR A 13 2.421 4.513 -0.052 1.00 0.00 H new ATOM 0 HG1 THR A 13 2.722 5.079 2.725 1.00 0.00 H new ATOM 0 HG21 THR A 13 3.833 6.591 0.315 1.00 0.00 H new ATOM 0 HG22 THR A 13 2.234 6.973 -0.368 1.00 0.00 H new ATOM 0 HG23 THR A 13 2.547 7.235 1.364 1.00 0.00 H new ATOM 175 N TYR A 14 -0.158 3.692 -0.735 1.00 0.00 N ATOM 176 CA TYR A 14 -0.538 3.362 -2.126 1.00 0.00 C ATOM 177 C TYR A 14 -1.744 2.386 -2.165 1.00 0.00 C ATOM 178 O TYR A 14 -2.712 2.597 -1.431 1.00 0.00 O ATOM 179 CB TYR A 14 0.672 2.822 -2.932 1.00 0.00 C ATOM 180 CG TYR A 14 2.046 3.464 -2.810 1.00 0.00 C ATOM 181 CD1 TYR A 14 2.221 4.862 -2.768 1.00 0.00 C ATOM 182 CD2 TYR A 14 3.179 2.627 -2.843 1.00 0.00 C ATOM 183 CE1 TYR A 14 3.516 5.409 -2.657 1.00 0.00 C ATOM 184 CE2 TYR A 14 4.474 3.168 -2.765 1.00 0.00 C ATOM 185 CZ TYR A 14 4.644 4.562 -2.636 1.00 0.00 C ATOM 186 OH TYR A 14 5.887 5.090 -2.484 1.00 0.00 O ATOM 0 H TYR A 14 -0.099 2.869 -0.135 1.00 0.00 H new ATOM 0 HA TYR A 14 -0.856 4.285 -2.610 1.00 0.00 H new ATOM 0 HB2 TYR A 14 0.787 1.770 -2.669 1.00 0.00 H new ATOM 0 HB3 TYR A 14 0.395 2.859 -3.986 1.00 0.00 H new ATOM 0 HD1 TYR A 14 1.362 5.515 -2.821 1.00 0.00 H new ATOM 0 HD2 TYR A 14 3.051 1.558 -2.929 1.00 0.00 H new ATOM 0 HE1 TYR A 14 3.645 6.479 -2.588 1.00 0.00 H new ATOM 0 HE2 TYR A 14 5.336 2.518 -2.804 1.00 0.00 H new ATOM 0 HH TYR A 14 6.459 4.450 -2.012 1.00 0.00 H new ATOM 196 N PHE A 15 -1.710 1.352 -3.023 1.00 0.00 N ATOM 197 CA PHE A 15 -2.716 0.287 -3.119 1.00 0.00 C ATOM 198 C PHE A 15 -2.137 -1.143 -3.174 1.00 0.00 C ATOM 199 O PHE A 15 -2.849 -2.097 -2.861 1.00 0.00 O ATOM 200 CB PHE A 15 -3.589 0.520 -4.364 1.00 0.00 C ATOM 201 CG PHE A 15 -4.033 1.954 -4.588 1.00 0.00 C ATOM 202 CD1 PHE A 15 -5.023 2.530 -3.770 1.00 0.00 C ATOM 203 CD2 PHE A 15 -3.418 2.728 -5.591 1.00 0.00 C ATOM 204 CE1 PHE A 15 -5.401 3.871 -3.958 1.00 0.00 C ATOM 205 CE2 PHE A 15 -3.798 4.069 -5.781 1.00 0.00 C ATOM 206 CZ PHE A 15 -4.790 4.641 -4.964 1.00 0.00 C ATOM 0 H PHE A 15 -0.951 1.233 -3.693 1.00 0.00 H new ATOM 0 HA PHE A 15 -3.298 0.345 -2.199 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -3.036 0.187 -5.242 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -4.476 -0.110 -4.288 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -5.493 1.941 -2.997 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -2.653 2.291 -6.216 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -6.161 4.310 -3.329 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -3.328 4.659 -6.554 1.00 0.00 H new ATOM 0 HZ PHE A 15 -5.082 5.671 -5.109 1.00 0.00 H new ATOM 216 N GLU A 16 -0.877 -1.340 -3.578 1.00 0.00 N ATOM 217 CA GLU A 16 -0.424 -2.601 -4.193 1.00 0.00 C ATOM 218 C GLU A 16 0.913 -3.198 -3.704 1.00 0.00 C ATOM 219 O GLU A 16 1.081 -4.414 -3.796 1.00 0.00 O ATOM 220 CB GLU A 16 -0.417 -2.454 -5.731 1.00 0.00 C ATOM 221 CG GLU A 16 0.465 -1.334 -6.316 1.00 0.00 C ATOM 222 CD GLU A 16 -0.206 0.046 -6.229 1.00 0.00 C ATOM 223 OE1 GLU A 16 -0.952 0.404 -7.167 1.00 0.00 O ATOM 224 OE2 GLU A 16 -0.012 0.723 -5.192 1.00 0.00 O ATOM 0 H GLU A 16 -0.143 -0.637 -3.490 1.00 0.00 H new ATOM 0 HA GLU A 16 -1.156 -3.334 -3.853 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -0.094 -3.402 -6.162 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -1.442 -2.287 -6.061 1.00 0.00 H new ATOM 0 HG2 GLU A 16 1.415 -1.307 -5.782 1.00 0.00 H new ATOM 0 HG3 GLU A 16 0.691 -1.560 -7.358 1.00 0.00 H new ATOM 231 N GLU A 17 1.856 -2.406 -3.190 1.00 0.00 N ATOM 232 CA GLU A 17 3.260 -2.797 -2.971 1.00 0.00 C ATOM 233 C GLU A 17 3.539 -3.519 -1.640 1.00 0.00 C ATOM 234 O GLU A 17 4.021 -4.656 -1.644 1.00 0.00 O ATOM 235 CB GLU A 17 4.190 -1.576 -3.088 1.00 0.00 C ATOM 236 CG GLU A 17 4.566 -1.213 -4.539 1.00 0.00 C ATOM 237 CD GLU A 17 6.080 -0.973 -4.674 1.00 0.00 C ATOM 238 OE1 GLU A 17 6.864 -1.896 -4.338 1.00 0.00 O ATOM 239 OE2 GLU A 17 6.485 0.175 -4.960 1.00 0.00 O ATOM 0 H GLU A 17 1.664 -1.446 -2.905 1.00 0.00 H new ATOM 0 HA GLU A 17 3.466 -3.522 -3.758 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.706 -0.717 -2.623 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.102 -1.771 -2.525 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.261 -2.017 -5.209 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.024 -0.319 -4.846 1.00 0.00 H new ATOM 246 N SER A 18 3.326 -2.862 -0.490 1.00 0.00 N ATOM 247 CA SER A 18 3.657 -3.404 0.847 1.00 0.00 C ATOM 248 C SER A 18 2.684 -4.493 1.302 1.00 0.00 C ATOM 249 O SER A 18 1.916 -4.303 2.242 1.00 0.00 O ATOM 250 CB SER A 18 3.772 -2.324 1.928 1.00 0.00 C ATOM 251 OG SER A 18 4.957 -1.578 1.756 1.00 0.00 O ATOM 0 H SER A 18 2.915 -1.929 -0.456 1.00 0.00 H new ATOM 0 HA SER A 18 4.642 -3.854 0.722 1.00 0.00 H new ATOM 0 HB2 SER A 18 2.908 -1.661 1.882 1.00 0.00 H new ATOM 0 HB3 SER A 18 3.766 -2.787 2.915 1.00 0.00 H new ATOM 0 HG SER A 18 4.741 -0.707 1.362 1.00 0.00 H new ATOM 257 N ARG A 19 2.818 -5.667 0.675 1.00 0.00 N ATOM 258 CA ARG A 19 2.041 -6.926 0.678 1.00 0.00 C ATOM 259 C ARG A 19 1.497 -7.501 2.001 1.00 0.00 C ATOM 260 O ARG A 19 0.965 -8.610 2.005 1.00 0.00 O ATOM 261 CB ARG A 19 2.887 -7.943 -0.110 1.00 0.00 C ATOM 262 CG ARG A 19 4.120 -8.498 0.631 1.00 0.00 C ATOM 263 CD ARG A 19 3.884 -9.840 1.345 1.00 0.00 C ATOM 264 NE ARG A 19 3.565 -10.920 0.392 1.00 0.00 N ATOM 265 CZ ARG A 19 2.380 -11.433 0.100 1.00 0.00 C ATOM 266 NH1 ARG A 19 1.278 -11.081 0.691 1.00 0.00 N ATOM 267 NH2 ARG A 19 2.298 -12.323 -0.843 1.00 0.00 N ATOM 0 H ARG A 19 3.611 -5.777 0.043 1.00 0.00 H new ATOM 0 HA ARG A 19 1.082 -6.684 0.220 1.00 0.00 H new ATOM 0 HB2 ARG A 19 2.248 -8.780 -0.392 1.00 0.00 H new ATOM 0 HB3 ARG A 19 3.222 -7.472 -1.034 1.00 0.00 H new ATOM 0 HG2 ARG A 19 4.934 -8.619 -0.084 1.00 0.00 H new ATOM 0 HG3 ARG A 19 4.448 -7.763 1.366 1.00 0.00 H new ATOM 0 HD2 ARG A 19 4.773 -10.109 1.915 1.00 0.00 H new ATOM 0 HD3 ARG A 19 3.068 -9.733 2.059 1.00 0.00 H new ATOM 0 HE ARG A 19 4.359 -11.323 -0.106 1.00 0.00 H new ATOM 0 HH11 ARG A 19 1.296 -10.372 1.424 1.00 0.00 H new ATOM 0 HH12 ARG A 19 0.394 -11.513 0.422 1.00 0.00 H new ATOM 0 HH21 ARG A 19 3.138 -12.615 -1.343 1.00 0.00 H new ATOM 0 HH22 ARG A 19 1.394 -12.730 -1.083 1.00 0.00 H new ATOM 281 N ILE A 20 1.681 -6.813 3.122 1.00 0.00 N ATOM 282 CA ILE A 20 1.102 -7.063 4.451 1.00 0.00 C ATOM 283 C ILE A 20 -0.118 -6.150 4.722 1.00 0.00 C ATOM 284 O ILE A 20 -0.927 -6.477 5.583 1.00 0.00 O ATOM 285 CB ILE A 20 2.208 -6.878 5.524 1.00 0.00 C ATOM 286 CG1 ILE A 20 3.489 -7.702 5.234 1.00 0.00 C ATOM 287 CG2 ILE A 20 1.718 -7.194 6.949 1.00 0.00 C ATOM 288 CD1 ILE A 20 3.291 -9.223 5.152 1.00 0.00 C ATOM 0 H ILE A 20 2.290 -5.995 3.133 1.00 0.00 H new ATOM 0 HA ILE A 20 0.732 -8.087 4.494 1.00 0.00 H new ATOM 0 HB ILE A 20 2.461 -5.819 5.466 1.00 0.00 H new ATOM 0 HG12 ILE A 20 3.917 -7.357 4.292 1.00 0.00 H new ATOM 0 HG13 ILE A 20 4.221 -7.490 6.013 1.00 0.00 H new ATOM 0 HG21 ILE A 20 2.535 -7.047 7.656 1.00 0.00 H new ATOM 0 HG22 ILE A 20 0.892 -6.530 7.205 1.00 0.00 H new ATOM 0 HG23 ILE A 20 1.379 -8.229 6.996 1.00 0.00 H new ATOM 0 HD11 ILE A 20 4.247 -9.704 4.946 1.00 0.00 H new ATOM 0 HD12 ILE A 20 2.897 -9.590 6.100 1.00 0.00 H new ATOM 0 HD13 ILE A 20 2.588 -9.456 4.352 1.00 0.00 H new ATOM 300 N ASN A 21 -0.284 -5.061 3.958 1.00 0.00 N ATOM 301 CA ASN A 21 -1.366 -4.071 4.032 1.00 0.00 C ATOM 302 C ASN A 21 -1.549 -3.428 5.425 1.00 0.00 C ATOM 303 O ASN A 21 -2.569 -3.632 6.083 1.00 0.00 O ATOM 304 CB ASN A 21 -2.651 -4.694 3.442 1.00 0.00 C ATOM 305 CG ASN A 21 -3.661 -3.672 2.946 1.00 0.00 C ATOM 306 OD1 ASN A 21 -4.089 -3.729 1.804 1.00 0.00 O ATOM 307 ND2 ASN A 21 -4.051 -2.712 3.750 1.00 0.00 N ATOM 0 H ASN A 21 0.382 -4.833 3.220 1.00 0.00 H new ATOM 0 HA ASN A 21 -1.089 -3.211 3.422 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -2.378 -5.351 2.616 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -3.123 -5.317 4.202 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -4.714 -2.010 3.422 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -3.691 -2.668 4.703 1.00 0.00 H new ATOM 314 N GLN A 22 -0.588 -2.598 5.846 1.00 0.00 N ATOM 315 CA GLN A 22 -0.746 -1.712 7.010 1.00 0.00 C ATOM 316 C GLN A 22 -1.824 -0.630 6.760 1.00 0.00 C ATOM 317 O GLN A 22 -2.133 -0.315 5.608 1.00 0.00 O ATOM 318 CB GLN A 22 0.617 -1.051 7.303 1.00 0.00 C ATOM 319 CG GLN A 22 0.773 -0.470 8.721 1.00 0.00 C ATOM 320 CD GLN A 22 1.757 0.693 8.752 1.00 0.00 C ATOM 321 OE1 GLN A 22 2.920 0.556 9.109 1.00 0.00 O ATOM 322 NE2 GLN A 22 1.343 1.882 8.379 1.00 0.00 N ATOM 0 H GLN A 22 0.322 -2.520 5.391 1.00 0.00 H new ATOM 0 HA GLN A 22 -1.076 -2.301 7.866 1.00 0.00 H new ATOM 0 HB2 GLN A 22 1.403 -1.789 7.142 1.00 0.00 H new ATOM 0 HB3 GLN A 22 0.778 -0.251 6.580 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -0.198 -0.134 9.085 1.00 0.00 H new ATOM 0 HG3 GLN A 22 1.114 -1.253 9.399 1.00 0.00 H new ATOM 0 HE21 GLN A 22 0.377 2.015 8.078 1.00 0.00 H new ATOM 0 HE22 GLN A 22 1.987 2.673 8.390 1.00 0.00 H new ATOM 331 N ASP A 23 -2.326 -0.038 7.848 1.00 0.00 N ATOM 332 CA ASP A 23 -3.041 1.246 7.941 1.00 0.00 C ATOM 333 C ASP A 23 -2.356 2.382 7.159 1.00 0.00 C ATOM 334 O ASP A 23 -3.056 3.073 6.385 1.00 0.00 O ATOM 335 CB ASP A 23 -3.169 1.642 9.436 1.00 0.00 C ATOM 336 CG ASP A 23 -3.588 0.520 10.410 1.00 0.00 C ATOM 337 OD1 ASP A 23 -2.765 -0.408 10.617 1.00 0.00 O ATOM 338 OD2 ASP A 23 -4.693 0.623 10.994 1.00 0.00 O ATOM 339 OXT ASP A 23 -1.122 2.553 7.318 1.00 0.00 O ATOM 0 H ASP A 23 -2.237 -0.478 8.764 1.00 0.00 H new ATOM 0 HA ASP A 23 -4.022 1.106 7.487 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -2.210 2.041 9.767 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -3.895 2.451 9.514 1.00 0.00 H new TER 344 ASP A 23