USER MOD reduce.3.24.130724 H: found=0, std=0, add=272, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 270 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 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 6 GLN : amide:sc= -0.0101 K(o=-0.01,f=-0.64) USER MOD Single : A 8 MET CE :methyl 176:sc= 0 (180deg=-0.0231) USER MOD Single : A 9 HIS : no HD1:sc= -0.741 X(o=-0.74,f=-0.34) USER MOD Single : A 10 ASN : amide:sc= 0.575 K(o=0.57,f=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= -0.0714 (180deg=-0.0714) USER MOD Single : A 14 HIS : no HE2:sc= -2.39 K(o=-2.4,f=-4.2) USER MOD Single : A 16 ASN : amide:sc= -0.22 X(o=-0.22,f=-0.0011) USER MOD Single : A 17 SER OG : rot 47:sc= 0.362 USER MOD Single : A 18 MET CE :methyl 146:sc= -0.324 (180deg=-2.13!) USER MOD Single : A 26 LYS NZ :NH3+ -112:sc= 0.0899 (180deg=-0.464) USER MOD Single : A 27 LYS NZ :NH3+ -131:sc= 0.0893 (180deg=-0.0423) USER MOD Single : A 29 GLN : amide:sc= 0.628 K(o=0.63,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -16.258 5.124 -2.576 1.00 0.00 N ATOM 2 CA SER A 1 -16.695 3.703 -2.367 1.00 0.00 C ATOM 3 C SER A 1 -16.693 3.347 -0.864 1.00 0.00 C ATOM 4 O SER A 1 -17.727 3.004 -0.313 1.00 0.00 O ATOM 5 CB SER A 1 -15.686 2.839 -3.144 1.00 0.00 C ATOM 6 OG SER A 1 -16.083 1.473 -3.086 1.00 0.00 O ATOM 0 H1 SER A 1 -16.266 5.344 -3.592 1.00 0.00 H new ATOM 0 H2 SER A 1 -16.909 5.764 -2.078 1.00 0.00 H new ATOM 0 H3 SER A 1 -15.296 5.250 -2.202 1.00 0.00 H new ATOM 0 HA SER A 1 -17.713 3.537 -2.720 1.00 0.00 H new ATOM 0 HB2 SER A 1 -15.632 3.169 -4.181 1.00 0.00 H new ATOM 0 HB3 SER A 1 -14.689 2.957 -2.720 1.00 0.00 H new ATOM 0 HG SER A 1 -15.441 0.924 -3.583 1.00 0.00 H new ATOM 14 N VAL A 2 -15.544 3.428 -0.206 1.00 0.00 N ATOM 15 CA VAL A 2 -15.448 3.103 1.254 1.00 0.00 C ATOM 16 C VAL A 2 -14.726 4.275 1.974 1.00 0.00 C ATOM 17 O VAL A 2 -15.089 5.423 1.768 1.00 0.00 O ATOM 18 CB VAL A 2 -14.672 1.752 1.331 1.00 0.00 C ATOM 19 CG1 VAL A 2 -15.517 0.621 0.730 1.00 0.00 C ATOM 20 CG2 VAL A 2 -13.321 1.831 0.582 1.00 0.00 C ATOM 0 H VAL A 2 -14.662 3.710 -0.633 1.00 0.00 H new ATOM 0 HA VAL A 2 -16.412 2.990 1.749 1.00 0.00 H new ATOM 0 HB VAL A 2 -14.473 1.547 2.383 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -14.965 -0.317 0.789 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -16.450 0.529 1.286 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -15.738 0.847 -0.313 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -12.807 0.873 0.656 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -13.500 2.067 -0.467 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -12.703 2.610 1.028 1.00 0.00 H new ATOM 30 N SER A 3 -13.714 4.012 2.790 1.00 0.00 N ATOM 31 CA SER A 3 -12.976 5.113 3.487 1.00 0.00 C ATOM 32 C SER A 3 -11.537 5.191 2.960 1.00 0.00 C ATOM 33 O SER A 3 -11.012 4.212 2.459 1.00 0.00 O ATOM 34 CB SER A 3 -12.984 4.734 4.974 1.00 0.00 C ATOM 35 OG SER A 3 -14.265 5.018 5.527 1.00 0.00 O ATOM 0 H SER A 3 -13.373 3.073 2.998 1.00 0.00 H new ATOM 0 HA SER A 3 -13.436 6.087 3.320 1.00 0.00 H new ATOM 0 HB2 SER A 3 -12.751 3.676 5.092 1.00 0.00 H new ATOM 0 HB3 SER A 3 -12.214 5.291 5.507 1.00 0.00 H new ATOM 0 HG SER A 3 -14.273 4.775 6.476 1.00 0.00 H new ATOM 41 N GLU A 4 -10.889 6.342 3.088 1.00 0.00 N ATOM 42 CA GLU A 4 -9.457 6.483 2.613 1.00 0.00 C ATOM 43 C GLU A 4 -8.562 5.428 3.302 1.00 0.00 C ATOM 44 O GLU A 4 -7.671 4.872 2.686 1.00 0.00 O ATOM 45 CB GLU A 4 -9.010 7.904 3.006 1.00 0.00 C ATOM 46 CG GLU A 4 -8.097 8.492 1.915 1.00 0.00 C ATOM 47 CD GLU A 4 -6.795 7.677 1.803 1.00 0.00 C ATOM 48 OE1 GLU A 4 -5.988 7.748 2.718 1.00 0.00 O ATOM 49 OE2 GLU A 4 -6.632 6.990 0.806 1.00 0.00 O ATOM 0 H GLU A 4 -11.289 7.186 3.499 1.00 0.00 H new ATOM 0 HA GLU A 4 -9.377 6.327 1.537 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -9.882 8.543 3.144 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -8.481 7.877 3.958 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -8.617 8.490 0.957 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -7.864 9.531 2.149 1.00 0.00 H new ATOM 56 N ILE A 5 -8.838 5.130 4.563 1.00 0.00 N ATOM 57 CA ILE A 5 -8.057 4.084 5.318 1.00 0.00 C ATOM 58 C ILE A 5 -8.324 2.711 4.675 1.00 0.00 C ATOM 59 O ILE A 5 -7.402 1.991 4.337 1.00 0.00 O ATOM 60 CB ILE A 5 -8.608 4.125 6.765 1.00 0.00 C ATOM 61 CG1 ILE A 5 -8.288 5.484 7.422 1.00 0.00 C ATOM 62 CG2 ILE A 5 -7.982 3.001 7.606 1.00 0.00 C ATOM 63 CD1 ILE A 5 -9.588 6.172 7.851 1.00 0.00 C ATOM 0 H ILE A 5 -9.580 5.574 5.104 1.00 0.00 H new ATOM 0 HA ILE A 5 -6.982 4.260 5.302 1.00 0.00 H new ATOM 0 HB ILE A 5 -9.689 3.988 6.722 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -7.641 5.337 8.287 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -7.744 6.118 6.722 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -8.378 3.042 8.621 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -8.223 2.036 7.161 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -6.900 3.127 7.634 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -9.356 7.131 8.314 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -10.219 6.334 6.977 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -10.114 5.541 8.567 1.00 0.00 H new ATOM 75 N GLN A 6 -9.594 2.379 4.489 1.00 0.00 N ATOM 76 CA GLN A 6 -9.996 1.083 3.852 1.00 0.00 C ATOM 77 C GLN A 6 -9.405 0.975 2.425 1.00 0.00 C ATOM 78 O GLN A 6 -8.957 -0.086 2.030 1.00 0.00 O ATOM 79 CB GLN A 6 -11.534 1.156 3.841 1.00 0.00 C ATOM 80 CG GLN A 6 -12.144 -0.010 3.075 1.00 0.00 C ATOM 81 CD GLN A 6 -12.050 -1.300 3.905 1.00 0.00 C ATOM 82 OE1 GLN A 6 -10.998 -1.904 3.999 1.00 0.00 O ATOM 83 NE2 GLN A 6 -13.113 -1.753 4.518 1.00 0.00 N ATOM 0 H GLN A 6 -10.379 2.971 4.761 1.00 0.00 H new ATOM 0 HA GLN A 6 -9.631 0.202 4.379 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -11.906 1.154 4.865 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -11.851 2.095 3.388 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -13.187 0.205 2.841 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -11.625 -0.142 2.126 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -13.998 -1.251 4.443 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -13.057 -2.608 5.071 1.00 0.00 H new ATOM 92 N LEU A 7 -9.384 2.071 1.672 1.00 0.00 N ATOM 93 CA LEU A 7 -8.799 2.057 0.278 1.00 0.00 C ATOM 94 C LEU A 7 -7.301 1.726 0.347 1.00 0.00 C ATOM 95 O LEU A 7 -6.829 0.864 -0.371 1.00 0.00 O ATOM 96 CB LEU A 7 -8.993 3.474 -0.286 1.00 0.00 C ATOM 97 CG LEU A 7 -10.472 3.723 -0.612 1.00 0.00 C ATOM 98 CD1 LEU A 7 -10.753 5.228 -0.568 1.00 0.00 C ATOM 99 CD2 LEU A 7 -10.790 3.175 -2.008 1.00 0.00 C ATOM 0 H LEU A 7 -9.750 2.976 1.969 1.00 0.00 H new ATOM 0 HA LEU A 7 -9.283 1.309 -0.350 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -8.645 4.211 0.438 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -8.390 3.600 -1.185 1.00 0.00 H new ATOM 0 HG LEU A 7 -11.099 3.216 0.121 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -11.803 5.409 -0.799 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -10.529 5.611 0.428 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -10.127 5.737 -1.301 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -11.841 3.353 -2.238 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -10.167 3.678 -2.747 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -10.589 2.104 -2.033 1.00 0.00 H new ATOM 111 N MET A 8 -6.566 2.399 1.228 1.00 0.00 N ATOM 112 CA MET A 8 -5.082 2.126 1.392 1.00 0.00 C ATOM 113 C MET A 8 -4.859 0.655 1.770 1.00 0.00 C ATOM 114 O MET A 8 -4.003 -0.008 1.210 1.00 0.00 O ATOM 115 CB MET A 8 -4.599 3.027 2.541 1.00 0.00 C ATOM 116 CG MET A 8 -4.658 4.491 2.117 1.00 0.00 C ATOM 117 SD MET A 8 -3.164 4.916 1.183 1.00 0.00 S ATOM 118 CE MET A 8 -3.186 6.699 1.492 1.00 0.00 C ATOM 0 H MET A 8 -6.933 3.127 1.841 1.00 0.00 H new ATOM 0 HA MET A 8 -4.541 2.327 0.468 1.00 0.00 H new ATOM 0 HB2 MET A 8 -5.220 2.870 3.423 1.00 0.00 H new ATOM 0 HB3 MET A 8 -3.579 2.761 2.818 1.00 0.00 H new ATOM 0 HG2 MET A 8 -5.543 4.667 1.506 1.00 0.00 H new ATOM 0 HG3 MET A 8 -4.744 5.131 2.995 1.00 0.00 H new ATOM 0 HE1 MET A 8 -2.297 7.155 1.057 1.00 0.00 H new ATOM 0 HE2 MET A 8 -4.076 7.136 1.039 1.00 0.00 H new ATOM 0 HE3 MET A 8 -3.198 6.882 2.566 1.00 0.00 H new ATOM 128 N HIS A 9 -5.646 0.153 2.712 1.00 0.00 N ATOM 129 CA HIS A 9 -5.529 -1.292 3.150 1.00 0.00 C ATOM 130 C HIS A 9 -5.804 -2.233 1.960 1.00 0.00 C ATOM 131 O HIS A 9 -5.044 -3.156 1.716 1.00 0.00 O ATOM 132 CB HIS A 9 -6.592 -1.504 4.249 1.00 0.00 C ATOM 133 CG HIS A 9 -6.174 -0.837 5.540 1.00 0.00 C ATOM 134 ND1 HIS A 9 -4.873 -0.888 6.030 1.00 0.00 N ATOM 135 CD2 HIS A 9 -6.886 -0.105 6.455 1.00 0.00 C ATOM 136 CE1 HIS A 9 -4.850 -0.203 7.187 1.00 0.00 C ATOM 137 NE2 HIS A 9 -6.049 0.294 7.492 1.00 0.00 N ATOM 0 H HIS A 9 -6.367 0.686 3.198 1.00 0.00 H new ATOM 0 HA HIS A 9 -4.527 -1.511 3.520 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -7.548 -1.099 3.919 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -6.739 -2.571 4.417 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -7.938 0.127 6.382 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -3.967 -0.071 7.795 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -6.299 0.848 8.311 1.00 0.00 H new ATOM 145 N ASN A 10 -6.873 -1.982 1.211 1.00 0.00 N ATOM 146 CA ASN A 10 -7.209 -2.836 0.010 1.00 0.00 C ATOM 147 C ASN A 10 -6.138 -2.690 -1.092 1.00 0.00 C ATOM 148 O ASN A 10 -5.884 -3.627 -1.829 1.00 0.00 O ATOM 149 CB ASN A 10 -8.567 -2.330 -0.504 1.00 0.00 C ATOM 150 CG ASN A 10 -9.700 -3.105 0.180 1.00 0.00 C ATOM 151 OD1 ASN A 10 -10.002 -4.219 -0.199 1.00 0.00 O ATOM 152 ND2 ASN A 10 -10.344 -2.562 1.179 1.00 0.00 N ATOM 0 H ASN A 10 -7.527 -1.218 1.385 1.00 0.00 H new ATOM 0 HA ASN A 10 -7.244 -3.891 0.281 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -8.669 -1.264 -0.302 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -8.628 -2.457 -1.585 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -11.098 -3.073 1.638 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -10.093 -1.627 1.500 1.00 0.00 H new ATOM 159 N LEU A 11 -5.508 -1.527 -1.201 1.00 0.00 N ATOM 160 CA LEU A 11 -4.446 -1.315 -2.245 1.00 0.00 C ATOM 161 C LEU A 11 -3.025 -1.467 -1.645 1.00 0.00 C ATOM 162 O LEU A 11 -2.068 -0.935 -2.189 1.00 0.00 O ATOM 163 CB LEU A 11 -4.670 0.121 -2.753 1.00 0.00 C ATOM 164 CG LEU A 11 -5.916 0.174 -3.653 1.00 0.00 C ATOM 165 CD1 LEU A 11 -6.452 1.609 -3.704 1.00 0.00 C ATOM 166 CD2 LEU A 11 -5.549 -0.287 -5.070 1.00 0.00 C ATOM 0 H LEU A 11 -5.689 -0.718 -0.607 1.00 0.00 H new ATOM 0 HA LEU A 11 -4.515 -2.053 -3.044 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -4.793 0.799 -1.908 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -3.795 0.459 -3.309 1.00 0.00 H new ATOM 0 HG LEU A 11 -6.683 -0.485 -3.246 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -7.335 1.645 -4.342 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -6.718 1.934 -2.698 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -5.685 2.270 -4.108 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -6.434 -0.249 -5.706 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -4.780 0.369 -5.478 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -5.172 -1.309 -5.034 1.00 0.00 H new ATOM 178 N GLY A 12 -2.876 -2.193 -0.541 1.00 0.00 N ATOM 179 CA GLY A 12 -1.524 -2.376 0.082 1.00 0.00 C ATOM 180 C GLY A 12 -1.223 -3.867 0.328 1.00 0.00 C ATOM 181 O GLY A 12 -0.605 -4.206 1.323 1.00 0.00 O ATOM 0 H GLY A 12 -3.639 -2.662 -0.053 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -0.760 -1.950 -0.568 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.478 -1.832 1.026 1.00 0.00 H new ATOM 185 N LYS A 13 -1.642 -4.756 -0.569 1.00 0.00 N ATOM 186 CA LYS A 13 -1.363 -6.235 -0.387 1.00 0.00 C ATOM 187 C LYS A 13 -1.403 -7.023 -1.730 1.00 0.00 C ATOM 188 O LYS A 13 -0.652 -7.964 -1.905 1.00 0.00 O ATOM 189 CB LYS A 13 -2.416 -6.736 0.641 1.00 0.00 C ATOM 190 CG LYS A 13 -3.667 -7.346 -0.024 1.00 0.00 C ATOM 191 CD LYS A 13 -4.584 -6.236 -0.557 1.00 0.00 C ATOM 192 CE LYS A 13 -5.866 -6.178 0.280 1.00 0.00 C ATOM 193 NZ LYS A 13 -7.000 -6.197 -0.695 1.00 0.00 N ATOM 0 H LYS A 13 -2.162 -4.520 -1.414 1.00 0.00 H new ATOM 0 HA LYS A 13 -0.350 -6.403 -0.021 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -1.956 -7.482 1.289 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -2.719 -5.904 1.277 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -3.369 -8.004 -0.841 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -4.208 -7.959 0.697 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -4.069 -5.276 -0.518 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -4.829 -6.424 -1.602 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -5.925 -7.026 0.962 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -5.892 -5.275 0.891 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -7.902 -6.159 -0.179 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -6.928 -5.374 -1.327 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -6.959 -7.071 -1.258 1.00 0.00 H new ATOM 207 N HIS A 14 -2.285 -6.656 -2.653 1.00 0.00 N ATOM 208 CA HIS A 14 -2.413 -7.378 -3.986 1.00 0.00 C ATOM 209 C HIS A 14 -1.054 -7.580 -4.698 1.00 0.00 C ATOM 210 O HIS A 14 -0.791 -8.637 -5.240 1.00 0.00 O ATOM 211 CB HIS A 14 -3.383 -6.530 -4.869 1.00 0.00 C ATOM 212 CG HIS A 14 -2.984 -5.060 -4.890 1.00 0.00 C ATOM 213 ND1 HIS A 14 -2.102 -4.536 -5.824 1.00 0.00 N ATOM 214 CD2 HIS A 14 -3.301 -4.017 -4.056 1.00 0.00 C ATOM 215 CE1 HIS A 14 -1.918 -3.237 -5.522 1.00 0.00 C ATOM 216 NE2 HIS A 14 -2.629 -2.872 -4.458 1.00 0.00 N ATOM 0 H HIS A 14 -2.931 -5.875 -2.538 1.00 0.00 H new ATOM 0 HA HIS A 14 -2.800 -8.383 -3.817 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -3.385 -6.921 -5.886 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -4.400 -6.626 -4.488 1.00 0.00 H new ATOM 0 HD1 HIS A 14 -1.672 -5.042 -6.598 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -3.973 -4.079 -3.213 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -1.272 -2.572 -6.076 1.00 0.00 H new ATOM 224 N LEU A 15 -0.243 -6.548 -4.687 1.00 0.00 N ATOM 225 CA LEU A 15 1.138 -6.495 -5.328 1.00 0.00 C ATOM 226 C LEU A 15 1.788 -7.887 -5.544 1.00 0.00 C ATOM 227 O LEU A 15 1.854 -8.354 -6.669 1.00 0.00 O ATOM 228 CB LEU A 15 2.029 -5.640 -4.379 1.00 0.00 C ATOM 229 CG LEU A 15 1.308 -4.369 -3.886 1.00 0.00 C ATOM 230 CD1 LEU A 15 0.610 -4.656 -2.554 1.00 0.00 C ATOM 231 CD2 LEU A 15 2.321 -3.246 -3.681 1.00 0.00 C ATOM 0 H LEU A 15 -0.493 -5.672 -4.228 1.00 0.00 H new ATOM 0 HA LEU A 15 1.043 -6.066 -6.326 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.325 -6.243 -3.521 1.00 0.00 H new ATOM 0 HB3 LEU A 15 2.944 -5.357 -4.900 1.00 0.00 H new ATOM 0 HG LEU A 15 0.572 -4.069 -4.632 1.00 0.00 H new ATOM 0 HD11 LEU A 15 0.102 -3.756 -2.208 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -0.119 -5.455 -2.690 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.350 -4.962 -1.814 1.00 0.00 H new ATOM 0 HD21 LEU A 15 1.806 -2.351 -3.333 1.00 0.00 H new ATOM 0 HD22 LEU A 15 3.058 -3.552 -2.939 1.00 0.00 H new ATOM 0 HD23 LEU A 15 2.823 -3.032 -4.625 1.00 0.00 H new ATOM 243 N ASN A 16 2.276 -8.540 -4.485 1.00 0.00 N ATOM 244 CA ASN A 16 2.938 -9.889 -4.636 1.00 0.00 C ATOM 245 C ASN A 16 3.168 -10.549 -3.252 1.00 0.00 C ATOM 246 O ASN A 16 2.474 -11.483 -2.890 1.00 0.00 O ATOM 247 CB ASN A 16 4.270 -9.596 -5.367 1.00 0.00 C ATOM 248 CG ASN A 16 5.081 -10.884 -5.530 1.00 0.00 C ATOM 249 OD1 ASN A 16 4.787 -11.702 -6.379 1.00 0.00 O ATOM 250 ND2 ASN A 16 6.098 -11.097 -4.743 1.00 0.00 N ATOM 0 H ASN A 16 2.239 -8.189 -3.528 1.00 0.00 H new ATOM 0 HA ASN A 16 2.324 -10.595 -5.195 1.00 0.00 H new ATOM 0 HB2 ASN A 16 4.068 -9.159 -6.345 1.00 0.00 H new ATOM 0 HB3 ASN A 16 4.848 -8.863 -4.804 1.00 0.00 H new ATOM 0 HD21 ASN A 16 6.648 -11.951 -4.840 1.00 0.00 H new ATOM 0 HD22 ASN A 16 6.344 -10.410 -4.031 1.00 0.00 H new ATOM 257 N SER A 17 4.138 -10.062 -2.497 1.00 0.00 N ATOM 258 CA SER A 17 4.466 -10.615 -1.130 1.00 0.00 C ATOM 259 C SER A 17 5.362 -9.592 -0.418 1.00 0.00 C ATOM 260 O SER A 17 4.985 -9.028 0.594 1.00 0.00 O ATOM 261 CB SER A 17 5.212 -11.941 -1.367 1.00 0.00 C ATOM 262 OG SER A 17 4.307 -13.026 -1.204 1.00 0.00 O ATOM 0 H SER A 17 4.732 -9.283 -2.780 1.00 0.00 H new ATOM 0 HA SER A 17 3.585 -10.792 -0.514 1.00 0.00 H new ATOM 0 HB2 SER A 17 5.639 -11.957 -2.370 1.00 0.00 H new ATOM 0 HB3 SER A 17 6.041 -12.035 -0.666 1.00 0.00 H new ATOM 0 HG SER A 17 3.478 -12.836 -1.691 1.00 0.00 H new ATOM 268 N MET A 18 6.520 -9.307 -0.996 1.00 0.00 N ATOM 269 CA MET A 18 7.436 -8.266 -0.439 1.00 0.00 C ATOM 270 C MET A 18 7.087 -6.890 -1.055 1.00 0.00 C ATOM 271 O MET A 18 7.441 -5.866 -0.498 1.00 0.00 O ATOM 272 CB MET A 18 8.852 -8.696 -0.851 1.00 0.00 C ATOM 273 CG MET A 18 9.830 -8.408 0.289 1.00 0.00 C ATOM 274 SD MET A 18 10.882 -6.996 -0.148 1.00 0.00 S ATOM 275 CE MET A 18 10.309 -5.852 1.135 1.00 0.00 C ATOM 0 H MET A 18 6.864 -9.764 -1.841 1.00 0.00 H new ATOM 0 HA MET A 18 7.349 -8.175 0.644 1.00 0.00 H new ATOM 0 HB2 MET A 18 8.864 -9.759 -1.093 1.00 0.00 H new ATOM 0 HB3 MET A 18 9.158 -8.161 -1.750 1.00 0.00 H new ATOM 0 HG2 MET A 18 9.281 -8.195 1.206 1.00 0.00 H new ATOM 0 HG3 MET A 18 10.446 -9.286 0.483 1.00 0.00 H new ATOM 0 HE1 MET A 18 11.138 -5.222 1.457 1.00 0.00 H new ATOM 0 HE2 MET A 18 9.511 -5.226 0.735 1.00 0.00 H new ATOM 0 HE3 MET A 18 9.933 -6.419 1.986 1.00 0.00 H new ATOM 285 N GLU A 19 6.386 -6.862 -2.199 1.00 0.00 N ATOM 286 CA GLU A 19 6.006 -5.556 -2.846 1.00 0.00 C ATOM 287 C GLU A 19 5.115 -4.728 -1.908 1.00 0.00 C ATOM 288 O GLU A 19 5.303 -3.540 -1.799 1.00 0.00 O ATOM 289 CB GLU A 19 5.276 -5.915 -4.151 1.00 0.00 C ATOM 290 CG GLU A 19 6.255 -6.559 -5.158 1.00 0.00 C ATOM 291 CD GLU A 19 7.513 -5.686 -5.340 1.00 0.00 C ATOM 292 OE1 GLU A 19 7.400 -4.616 -5.918 1.00 0.00 O ATOM 293 OE2 GLU A 19 8.568 -6.105 -4.890 1.00 0.00 O ATOM 0 H GLU A 19 6.069 -7.693 -2.699 1.00 0.00 H new ATOM 0 HA GLU A 19 6.882 -4.943 -3.055 1.00 0.00 H new ATOM 0 HB2 GLU A 19 4.457 -6.603 -3.940 1.00 0.00 H new ATOM 0 HB3 GLU A 19 4.834 -5.019 -4.586 1.00 0.00 H new ATOM 0 HG2 GLU A 19 6.543 -7.550 -4.808 1.00 0.00 H new ATOM 0 HG3 GLU A 19 5.758 -6.693 -6.119 1.00 0.00 H new ATOM 300 N ARG A 20 4.184 -5.349 -1.198 1.00 0.00 N ATOM 301 CA ARG A 20 3.328 -4.571 -0.214 1.00 0.00 C ATOM 302 C ARG A 20 4.181 -4.124 0.993 1.00 0.00 C ATOM 303 O ARG A 20 3.952 -3.059 1.541 1.00 0.00 O ATOM 304 CB ARG A 20 2.163 -5.476 0.262 1.00 0.00 C ATOM 305 CG ARG A 20 2.632 -6.889 0.646 1.00 0.00 C ATOM 306 CD ARG A 20 2.180 -7.876 -0.437 1.00 0.00 C ATOM 307 NE ARG A 20 1.112 -8.703 0.205 1.00 0.00 N ATOM 308 CZ ARG A 20 1.139 -10.008 0.105 1.00 0.00 C ATOM 309 NH1 ARG A 20 1.777 -10.721 1.008 1.00 0.00 N ATOM 310 NH2 ARG A 20 0.522 -10.599 -0.894 1.00 0.00 N ATOM 0 H ARG A 20 3.980 -6.347 -1.254 1.00 0.00 H new ATOM 0 HA ARG A 20 2.926 -3.682 -0.700 1.00 0.00 H new ATOM 0 HB2 ARG A 20 1.675 -5.013 1.120 1.00 0.00 H new ATOM 0 HB3 ARG A 20 1.416 -5.547 -0.529 1.00 0.00 H new ATOM 0 HG2 ARG A 20 3.717 -6.911 0.747 1.00 0.00 H new ATOM 0 HG3 ARG A 20 2.216 -7.174 1.612 1.00 0.00 H new ATOM 0 HD2 ARG A 20 1.798 -7.351 -1.313 1.00 0.00 H new ATOM 0 HD3 ARG A 20 3.010 -8.497 -0.774 1.00 0.00 H new ATOM 0 HE ARG A 20 0.360 -8.249 0.723 1.00 0.00 H new ATOM 0 HH11 ARG A 20 2.249 -10.257 1.784 1.00 0.00 H new ATOM 0 HH12 ARG A 20 1.799 -11.738 0.932 1.00 0.00 H new ATOM 0 HH21 ARG A 20 0.024 -10.041 -1.588 1.00 0.00 H new ATOM 0 HH22 ARG A 20 0.541 -11.616 -0.975 1.00 0.00 H new ATOM 324 N VAL A 21 5.173 -4.926 1.391 1.00 0.00 N ATOM 325 CA VAL A 21 6.068 -4.553 2.551 1.00 0.00 C ATOM 326 C VAL A 21 6.829 -3.253 2.215 1.00 0.00 C ATOM 327 O VAL A 21 6.850 -2.336 3.011 1.00 0.00 O ATOM 328 CB VAL A 21 7.044 -5.741 2.751 1.00 0.00 C ATOM 329 CG1 VAL A 21 8.067 -5.407 3.846 1.00 0.00 C ATOM 330 CG2 VAL A 21 6.263 -6.997 3.170 1.00 0.00 C ATOM 0 H VAL A 21 5.394 -5.822 0.956 1.00 0.00 H new ATOM 0 HA VAL A 21 5.502 -4.371 3.464 1.00 0.00 H new ATOM 0 HB VAL A 21 7.562 -5.924 1.810 1.00 0.00 H new ATOM 0 HG11 VAL A 21 8.747 -6.249 3.978 1.00 0.00 H new ATOM 0 HG12 VAL A 21 8.635 -4.523 3.556 1.00 0.00 H new ATOM 0 HG13 VAL A 21 7.546 -5.212 4.783 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.956 -7.827 3.308 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.737 -6.803 4.105 1.00 0.00 H new ATOM 0 HG23 VAL A 21 5.541 -7.252 2.394 1.00 0.00 H new ATOM 340 N GLU A 22 7.422 -3.164 1.033 1.00 0.00 N ATOM 341 CA GLU A 22 8.152 -1.904 0.635 1.00 0.00 C ATOM 342 C GLU A 22 7.146 -0.791 0.252 1.00 0.00 C ATOM 343 O GLU A 22 7.379 0.364 0.534 1.00 0.00 O ATOM 344 CB GLU A 22 9.085 -2.279 -0.548 1.00 0.00 C ATOM 345 CG GLU A 22 8.278 -2.694 -1.795 1.00 0.00 C ATOM 346 CD GLU A 22 9.110 -3.607 -2.706 1.00 0.00 C ATOM 347 OE1 GLU A 22 9.411 -4.718 -2.295 1.00 0.00 O ATOM 348 OE2 GLU A 22 9.414 -3.189 -3.810 1.00 0.00 O ATOM 0 H GLU A 22 7.431 -3.906 0.333 1.00 0.00 H new ATOM 0 HA GLU A 22 8.742 -1.508 1.461 1.00 0.00 H new ATOM 0 HB2 GLU A 22 9.723 -1.430 -0.792 1.00 0.00 H new ATOM 0 HB3 GLU A 22 9.742 -3.096 -0.250 1.00 0.00 H new ATOM 0 HG2 GLU A 22 7.368 -3.210 -1.489 1.00 0.00 H new ATOM 0 HG3 GLU A 22 7.970 -1.806 -2.347 1.00 0.00 H new ATOM 355 N TRP A 23 6.030 -1.136 -0.374 1.00 0.00 N ATOM 356 CA TRP A 23 5.006 -0.131 -0.776 1.00 0.00 C ATOM 357 C TRP A 23 4.394 0.601 0.433 1.00 0.00 C ATOM 358 O TRP A 23 4.060 1.761 0.315 1.00 0.00 O ATOM 359 CB TRP A 23 3.986 -0.982 -1.537 1.00 0.00 C ATOM 360 CG TRP A 23 2.959 -0.148 -2.173 1.00 0.00 C ATOM 361 CD1 TRP A 23 2.973 0.255 -3.442 1.00 0.00 C ATOM 362 CD2 TRP A 23 1.764 0.356 -1.578 1.00 0.00 C ATOM 363 NE1 TRP A 23 1.826 1.001 -3.680 1.00 0.00 N ATOM 364 CE2 TRP A 23 1.043 1.087 -2.537 1.00 0.00 C ATOM 365 CE3 TRP A 23 1.263 0.236 -0.295 1.00 0.00 C ATOM 366 CZ2 TRP A 23 -0.174 1.691 -2.217 1.00 0.00 C ATOM 367 CZ3 TRP A 23 0.044 0.835 0.048 1.00 0.00 C ATOM 368 CH2 TRP A 23 -0.678 1.563 -0.915 1.00 0.00 C ATOM 0 H TRP A 23 5.794 -2.097 -0.622 1.00 0.00 H new ATOM 0 HA TRP A 23 5.412 0.683 -1.377 1.00 0.00 H new ATOM 0 HB2 TRP A 23 4.498 -1.573 -2.296 1.00 0.00 H new ATOM 0 HB3 TRP A 23 3.513 -1.685 -0.851 1.00 0.00 H new ATOM 0 HD1 TRP A 23 3.746 0.038 -4.164 1.00 0.00 H new ATOM 0 HE1 TRP A 23 1.590 1.429 -4.575 1.00 0.00 H new ATOM 0 HE3 TRP A 23 1.814 -0.323 0.447 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -0.720 2.250 -2.963 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -0.342 0.738 1.052 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -1.619 2.023 -0.652 1.00 0.00 H new ATOM 379 N LEU A 24 4.267 -0.034 1.588 1.00 0.00 N ATOM 380 CA LEU A 24 3.693 0.694 2.779 1.00 0.00 C ATOM 381 C LEU A 24 4.705 1.720 3.372 1.00 0.00 C ATOM 382 O LEU A 24 4.328 2.516 4.218 1.00 0.00 O ATOM 383 CB LEU A 24 3.301 -0.393 3.814 1.00 0.00 C ATOM 384 CG LEU A 24 4.538 -0.982 4.527 1.00 0.00 C ATOM 385 CD1 LEU A 24 4.775 -0.260 5.861 1.00 0.00 C ATOM 386 CD2 LEU A 24 4.308 -2.473 4.799 1.00 0.00 C ATOM 0 H LEU A 24 4.531 -1.005 1.754 1.00 0.00 H new ATOM 0 HA LEU A 24 2.822 1.282 2.489 1.00 0.00 H new ATOM 0 HB2 LEU A 24 2.626 0.037 4.554 1.00 0.00 H new ATOM 0 HB3 LEU A 24 2.756 -1.193 3.312 1.00 0.00 H new ATOM 0 HG LEU A 24 5.410 -0.850 3.887 1.00 0.00 H new ATOM 0 HD11 LEU A 24 5.650 -0.684 6.354 1.00 0.00 H new ATOM 0 HD12 LEU A 24 4.942 0.801 5.676 1.00 0.00 H new ATOM 0 HD13 LEU A 24 3.902 -0.383 6.502 1.00 0.00 H new ATOM 0 HD21 LEU A 24 5.180 -2.890 5.302 1.00 0.00 H new ATOM 0 HD22 LEU A 24 3.430 -2.596 5.433 1.00 0.00 H new ATOM 0 HD23 LEU A 24 4.150 -2.995 3.855 1.00 0.00 H new ATOM 398 N ARG A 25 5.972 1.716 2.938 1.00 0.00 N ATOM 399 CA ARG A 25 6.976 2.699 3.492 1.00 0.00 C ATOM 400 C ARG A 25 7.468 3.709 2.437 1.00 0.00 C ATOM 401 O ARG A 25 7.470 4.900 2.704 1.00 0.00 O ATOM 402 CB ARG A 25 8.181 1.908 4.063 1.00 0.00 C ATOM 403 CG ARG A 25 8.596 0.707 3.198 1.00 0.00 C ATOM 404 CD ARG A 25 9.783 -0.010 3.858 1.00 0.00 C ATOM 405 NE ARG A 25 9.405 -1.455 3.890 1.00 0.00 N ATOM 406 CZ ARG A 25 10.303 -2.387 3.650 1.00 0.00 C ATOM 407 NH1 ARG A 25 10.919 -2.433 2.485 1.00 0.00 N ATOM 408 NH2 ARG A 25 10.584 -3.274 4.580 1.00 0.00 N ATOM 0 H ARG A 25 6.339 1.078 2.232 1.00 0.00 H new ATOM 0 HA ARG A 25 6.482 3.277 4.273 1.00 0.00 H new ATOM 0 HB2 ARG A 25 9.031 2.582 4.165 1.00 0.00 H new ATOM 0 HB3 ARG A 25 7.932 1.555 5.064 1.00 0.00 H new ATOM 0 HG2 ARG A 25 7.758 0.019 3.085 1.00 0.00 H new ATOM 0 HG3 ARG A 25 8.870 1.042 2.198 1.00 0.00 H new ATOM 0 HD2 ARG A 25 10.700 0.144 3.290 1.00 0.00 H new ATOM 0 HD3 ARG A 25 9.963 0.371 4.863 1.00 0.00 H new ATOM 0 HE ARG A 25 8.443 -1.722 4.100 1.00 0.00 H new ATOM 0 HH11 ARG A 25 10.700 -1.744 1.765 1.00 0.00 H new ATOM 0 HH12 ARG A 25 11.614 -3.157 2.304 1.00 0.00 H new ATOM 0 HH21 ARG A 25 10.107 -3.237 5.481 1.00 0.00 H new ATOM 0 HH22 ARG A 25 11.279 -3.999 4.400 1.00 0.00 H new ATOM 422 N LYS A 26 7.909 3.262 1.264 1.00 0.00 N ATOM 423 CA LYS A 26 8.433 4.249 0.234 1.00 0.00 C ATOM 424 C LYS A 26 7.324 4.965 -0.574 1.00 0.00 C ATOM 425 O LYS A 26 7.630 5.871 -1.330 1.00 0.00 O ATOM 426 CB LYS A 26 9.477 3.526 -0.677 1.00 0.00 C ATOM 427 CG LYS A 26 8.979 2.198 -1.274 1.00 0.00 C ATOM 428 CD LYS A 26 7.597 2.386 -1.881 1.00 0.00 C ATOM 429 CE LYS A 26 7.318 1.285 -2.913 1.00 0.00 C ATOM 430 NZ LYS A 26 6.074 1.709 -3.628 1.00 0.00 N ATOM 0 H LYS A 26 7.929 2.282 0.981 1.00 0.00 H new ATOM 0 HA LYS A 26 8.925 5.062 0.769 1.00 0.00 H new ATOM 0 HB2 LYS A 26 9.758 4.195 -1.491 1.00 0.00 H new ATOM 0 HB3 LYS A 26 10.379 3.335 -0.096 1.00 0.00 H new ATOM 0 HG2 LYS A 26 9.675 1.849 -2.036 1.00 0.00 H new ATOM 0 HG3 LYS A 26 8.944 1.432 -0.499 1.00 0.00 H new ATOM 0 HD2 LYS A 26 6.841 2.360 -1.097 1.00 0.00 H new ATOM 0 HD3 LYS A 26 7.530 3.365 -2.356 1.00 0.00 H new ATOM 0 HE2 LYS A 26 8.152 1.178 -3.607 1.00 0.00 H new ATOM 0 HE3 LYS A 26 7.181 0.319 -2.428 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 5.298 1.059 -3.390 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 5.819 2.674 -3.338 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 6.240 1.689 -4.655 1.00 0.00 H new ATOM 444 N LYS A 27 6.054 4.597 -0.421 1.00 0.00 N ATOM 445 CA LYS A 27 4.957 5.297 -1.179 1.00 0.00 C ATOM 446 C LYS A 27 4.839 6.751 -0.734 1.00 0.00 C ATOM 447 O LYS A 27 4.959 7.659 -1.541 1.00 0.00 O ATOM 448 CB LYS A 27 3.663 4.557 -0.829 1.00 0.00 C ATOM 449 CG LYS A 27 3.234 3.742 -2.031 1.00 0.00 C ATOM 450 CD LYS A 27 1.936 4.310 -2.633 1.00 0.00 C ATOM 451 CE LYS A 27 2.115 5.794 -3.026 1.00 0.00 C ATOM 452 NZ LYS A 27 2.920 5.801 -4.289 1.00 0.00 N ATOM 0 H LYS A 27 5.740 3.846 0.194 1.00 0.00 H new ATOM 0 HA LYS A 27 5.160 5.292 -2.250 1.00 0.00 H new ATOM 0 HB2 LYS A 27 3.819 3.908 0.032 1.00 0.00 H new ATOM 0 HB3 LYS A 27 2.883 5.267 -0.555 1.00 0.00 H new ATOM 0 HG2 LYS A 27 4.023 3.748 -2.783 1.00 0.00 H new ATOM 0 HG3 LYS A 27 3.082 2.703 -1.738 1.00 0.00 H new ATOM 0 HD2 LYS A 27 1.652 3.729 -3.510 1.00 0.00 H new ATOM 0 HD3 LYS A 27 1.124 4.216 -1.912 1.00 0.00 H new ATOM 0 HE2 LYS A 27 1.149 6.275 -3.178 1.00 0.00 H new ATOM 0 HE3 LYS A 27 2.625 6.346 -2.237 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 3.706 6.475 -4.196 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 3.299 4.849 -4.464 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 2.314 6.084 -5.085 1.00 0.00 H new ATOM 466 N LEU A 28 4.593 6.962 0.548 1.00 0.00 N ATOM 467 CA LEU A 28 4.447 8.354 1.092 1.00 0.00 C ATOM 468 C LEU A 28 5.704 9.213 0.799 1.00 0.00 C ATOM 469 O LEU A 28 5.593 10.410 0.594 1.00 0.00 O ATOM 470 CB LEU A 28 4.200 8.215 2.616 1.00 0.00 C ATOM 471 CG LEU A 28 5.367 7.479 3.318 1.00 0.00 C ATOM 472 CD1 LEU A 28 6.148 8.461 4.199 1.00 0.00 C ATOM 473 CD2 LEU A 28 4.811 6.345 4.189 1.00 0.00 C ATOM 0 H LEU A 28 4.487 6.221 1.241 1.00 0.00 H new ATOM 0 HA LEU A 28 3.615 8.868 0.612 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.075 9.204 3.057 1.00 0.00 H new ATOM 0 HB3 LEU A 28 3.271 7.671 2.786 1.00 0.00 H new ATOM 0 HG LEU A 28 6.034 7.065 2.561 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.968 7.937 4.690 1.00 0.00 H new ATOM 0 HD12 LEU A 28 6.549 9.264 3.581 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.483 8.881 4.953 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.634 5.828 4.682 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.140 6.760 4.941 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.263 5.641 3.563 1.00 0.00 H new ATOM 485 N GLN A 29 6.884 8.602 0.748 1.00 0.00 N ATOM 486 CA GLN A 29 8.141 9.368 0.434 1.00 0.00 C ATOM 487 C GLN A 29 8.199 9.644 -1.080 1.00 0.00 C ATOM 488 O GLN A 29 8.387 10.777 -1.492 1.00 0.00 O ATOM 489 CB GLN A 29 9.310 8.464 0.863 1.00 0.00 C ATOM 490 CG GLN A 29 9.412 8.423 2.393 1.00 0.00 C ATOM 491 CD GLN A 29 10.481 7.406 2.809 1.00 0.00 C ATOM 492 OE1 GLN A 29 11.628 7.759 2.995 1.00 0.00 O ATOM 493 NE2 GLN A 29 10.154 6.149 2.964 1.00 0.00 N ATOM 0 H GLN A 29 7.022 7.605 0.912 1.00 0.00 H new ATOM 0 HA GLN A 29 8.180 10.326 0.952 1.00 0.00 H new ATOM 0 HB2 GLN A 29 9.162 7.457 0.474 1.00 0.00 H new ATOM 0 HB3 GLN A 29 10.242 8.836 0.439 1.00 0.00 H new ATOM 0 HG2 GLN A 29 9.666 9.411 2.777 1.00 0.00 H new ATOM 0 HG3 GLN A 29 8.449 8.151 2.825 1.00 0.00 H new ATOM 0 HE21 GLN A 29 9.191 5.850 2.809 1.00 0.00 H new ATOM 0 HE22 GLN A 29 10.862 5.468 3.240 1.00 0.00 H new ATOM 502 N ASP A 30 8.013 8.604 -1.900 1.00 0.00 N ATOM 503 CA ASP A 30 8.024 8.730 -3.406 1.00 0.00 C ATOM 504 C ASP A 30 9.342 9.344 -3.942 1.00 0.00 C ATOM 505 O ASP A 30 10.284 9.576 -3.197 1.00 0.00 O ATOM 506 CB ASP A 30 6.808 9.617 -3.750 1.00 0.00 C ATOM 507 CG ASP A 30 5.985 8.958 -4.862 1.00 0.00 C ATOM 508 OD1 ASP A 30 5.101 8.180 -4.538 1.00 0.00 O ATOM 509 OD2 ASP A 30 6.256 9.239 -6.020 1.00 0.00 O ATOM 0 H ASP A 30 7.851 7.653 -1.569 1.00 0.00 H new ATOM 0 HA ASP A 30 7.963 7.750 -3.879 1.00 0.00 H new ATOM 0 HB2 ASP A 30 6.190 9.762 -2.864 1.00 0.00 H new ATOM 0 HB3 ASP A 30 7.144 10.603 -4.069 1.00 0.00 H new ATOM 514 N VAL A 31 9.406 9.596 -5.239 1.00 0.00 N ATOM 515 CA VAL A 31 10.643 10.192 -5.857 1.00 0.00 C ATOM 516 C VAL A 31 10.406 11.688 -6.153 1.00 0.00 C ATOM 517 O VAL A 31 9.427 12.009 -6.818 1.00 0.00 O ATOM 518 CB VAL A 31 10.897 9.384 -7.155 1.00 0.00 C ATOM 519 CG1 VAL A 31 12.099 9.966 -7.914 1.00 0.00 C ATOM 520 CG2 VAL A 31 11.193 7.917 -6.808 1.00 0.00 C ATOM 521 OXT VAL A 31 11.207 12.489 -5.702 1.00 0.00 O ATOM 0 H VAL A 31 8.648 9.412 -5.897 1.00 0.00 H new ATOM 0 HA VAL A 31 11.508 10.136 -5.197 1.00 0.00 H new ATOM 0 HB VAL A 31 10.006 9.444 -7.780 1.00 0.00 H new ATOM 0 HG11 VAL A 31 12.268 9.390 -8.824 1.00 0.00 H new ATOM 0 HG12 VAL A 31 11.897 11.005 -8.174 1.00 0.00 H new ATOM 0 HG13 VAL A 31 12.986 9.916 -7.283 1.00 0.00 H new ATOM 0 HG21 VAL A 31 11.371 7.355 -7.725 1.00 0.00 H new ATOM 0 HG22 VAL A 31 12.078 7.865 -6.173 1.00 0.00 H new ATOM 0 HG23 VAL A 31 10.341 7.489 -6.279 1.00 0.00 H new TER 531 VAL A 31