USER MOD reduce.3.24.130724 H: found=0, std=0, add=272, rem=0, adj=7 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 Set 1.1: A 6 GLN : amide:sc=-0.00545 X(o=0.28,f=-0.077) USER MOD Set 1.2: A 10 ASN : amide:sc= 0.288 X(o=0.28,f=-0.0079) USER MOD Single : A 1 SER N :NH3+ -132:sc= 0 (180deg=-0.023) 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 8 MET CE :methyl -159:sc= -0.712 (180deg=-1.49!) USER MOD Single : A 9 HIS : no HD1:sc= -0.435 X(o=-0.44,f=-0.71) USER MOD Single : A 13 LYS NZ :NH3+ -177:sc= 0.482 (180deg=0.461) USER MOD Single : A 14 HIS : no HD1:sc= -0.296 K(o=-0.3,f=-2.1) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ -154:sc= -0.262 (180deg=-0.665) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= -0.12 X(o=-0.12,f=-0.11) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -14.428 4.132 -1.054 1.00 0.00 N ATOM 2 CA SER A 1 -14.734 2.704 -0.695 1.00 0.00 C ATOM 3 C SER A 1 -14.598 2.478 0.825 1.00 0.00 C ATOM 4 O SER A 1 -15.531 2.020 1.464 1.00 0.00 O ATOM 5 CB SER A 1 -13.716 1.846 -1.464 1.00 0.00 C ATOM 6 OG SER A 1 -14.077 1.801 -2.840 1.00 0.00 O ATOM 0 H1 SER A 1 -15.172 4.500 -1.680 1.00 0.00 H new ATOM 0 H2 SER A 1 -14.389 4.707 -0.188 1.00 0.00 H new ATOM 0 H3 SER A 1 -13.511 4.178 -1.542 1.00 0.00 H new ATOM 0 HA SER A 1 -15.758 2.441 -0.960 1.00 0.00 H new ATOM 0 HB2 SER A 1 -12.715 2.263 -1.353 1.00 0.00 H new ATOM 0 HB3 SER A 1 -13.689 0.838 -1.051 1.00 0.00 H new ATOM 0 HG SER A 1 -13.427 1.256 -3.331 1.00 0.00 H new ATOM 14 N VAL A 2 -13.445 2.795 1.400 1.00 0.00 N ATOM 15 CA VAL A 2 -13.221 2.607 2.873 1.00 0.00 C ATOM 16 C VAL A 2 -12.627 3.920 3.461 1.00 0.00 C ATOM 17 O VAL A 2 -13.222 4.973 3.287 1.00 0.00 O ATOM 18 CB VAL A 2 -12.279 1.369 3.009 1.00 0.00 C ATOM 19 CG1 VAL A 2 -13.060 0.085 2.706 1.00 0.00 C ATOM 20 CG2 VAL A 2 -11.069 1.458 2.051 1.00 0.00 C ATOM 0 H VAL A 2 -12.645 3.180 0.898 1.00 0.00 H new ATOM 0 HA VAL A 2 -14.134 2.415 3.437 1.00 0.00 H new ATOM 0 HB VAL A 2 -11.905 1.354 4.033 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -12.398 -0.775 2.802 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -13.887 -0.013 3.410 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -13.452 0.129 1.690 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -10.439 0.577 2.178 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -11.423 1.506 1.021 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -10.490 2.354 2.278 1.00 0.00 H new ATOM 30 N SER A 3 -11.477 3.888 4.127 1.00 0.00 N ATOM 31 CA SER A 3 -10.872 5.143 4.686 1.00 0.00 C ATOM 32 C SER A 3 -9.650 5.537 3.846 1.00 0.00 C ATOM 33 O SER A 3 -9.115 4.718 3.126 1.00 0.00 O ATOM 34 CB SER A 3 -10.449 4.793 6.119 1.00 0.00 C ATOM 35 OG SER A 3 -11.602 4.735 6.951 1.00 0.00 O ATOM 0 H SER A 3 -10.938 3.040 4.302 1.00 0.00 H new ATOM 0 HA SER A 3 -11.567 5.982 4.671 1.00 0.00 H new ATOM 0 HB2 SER A 3 -9.928 3.835 6.133 1.00 0.00 H new ATOM 0 HB3 SER A 3 -9.751 5.540 6.497 1.00 0.00 H new ATOM 0 HG SER A 3 -11.334 4.510 7.866 1.00 0.00 H new ATOM 41 N GLU A 4 -9.196 6.778 3.944 1.00 0.00 N ATOM 42 CA GLU A 4 -7.981 7.230 3.154 1.00 0.00 C ATOM 43 C GLU A 4 -6.792 6.264 3.378 1.00 0.00 C ATOM 44 O GLU A 4 -6.064 5.949 2.455 1.00 0.00 O ATOM 45 CB GLU A 4 -7.637 8.633 3.691 1.00 0.00 C ATOM 46 CG GLU A 4 -7.049 9.502 2.568 1.00 0.00 C ATOM 47 CD GLU A 4 -5.605 9.071 2.254 1.00 0.00 C ATOM 48 OE1 GLU A 4 -4.741 9.280 3.093 1.00 0.00 O ATOM 49 OE2 GLU A 4 -5.388 8.537 1.177 1.00 0.00 O ATOM 0 H GLU A 4 -9.612 7.497 4.535 1.00 0.00 H new ATOM 0 HA GLU A 4 -8.183 7.242 2.083 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -8.532 9.105 4.095 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.922 8.552 4.510 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -7.664 9.414 1.672 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -7.066 10.551 2.865 1.00 0.00 H new ATOM 56 N ILE A 5 -6.627 5.783 4.598 1.00 0.00 N ATOM 57 CA ILE A 5 -5.516 4.820 4.930 1.00 0.00 C ATOM 58 C ILE A 5 -5.879 3.406 4.444 1.00 0.00 C ATOM 59 O ILE A 5 -5.115 2.781 3.728 1.00 0.00 O ATOM 60 CB ILE A 5 -5.419 4.845 6.473 1.00 0.00 C ATOM 61 CG1 ILE A 5 -4.992 6.246 6.959 1.00 0.00 C ATOM 62 CG2 ILE A 5 -4.393 3.808 6.960 1.00 0.00 C ATOM 63 CD1 ILE A 5 -6.107 6.865 7.810 1.00 0.00 C ATOM 0 H ILE A 5 -7.226 6.022 5.389 1.00 0.00 H new ATOM 0 HA ILE A 5 -4.575 5.093 4.453 1.00 0.00 H new ATOM 0 HB ILE A 5 -6.400 4.603 6.881 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -4.074 6.174 7.543 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -4.776 6.887 6.104 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -4.335 3.837 8.048 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -4.701 2.813 6.639 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -3.415 4.038 6.538 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -5.799 7.854 8.150 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -7.014 6.953 7.213 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -6.301 6.229 8.674 1.00 0.00 H new ATOM 75 N GLN A 6 -7.045 2.912 4.842 1.00 0.00 N ATOM 76 CA GLN A 6 -7.506 1.542 4.438 1.00 0.00 C ATOM 77 C GLN A 6 -7.590 1.411 2.895 1.00 0.00 C ATOM 78 O GLN A 6 -7.373 0.337 2.370 1.00 0.00 O ATOM 79 CB GLN A 6 -8.875 1.403 5.125 1.00 0.00 C ATOM 80 CG GLN A 6 -9.588 0.126 4.697 1.00 0.00 C ATOM 81 CD GLN A 6 -8.894 -1.103 5.305 1.00 0.00 C ATOM 82 OE1 GLN A 6 -7.942 -1.614 4.746 1.00 0.00 O ATOM 83 NE2 GLN A 6 -9.332 -1.604 6.431 1.00 0.00 N ATOM 0 H GLN A 6 -7.701 3.416 5.439 1.00 0.00 H new ATOM 0 HA GLN A 6 -6.821 0.749 4.738 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -8.742 1.401 6.207 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -9.495 2.266 4.881 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -10.630 0.159 5.016 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -9.590 0.050 3.610 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -10.130 -1.178 6.902 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -8.876 -2.421 6.838 1.00 0.00 H new ATOM 92 N LEU A 7 -7.859 2.497 2.173 1.00 0.00 N ATOM 93 CA LEU A 7 -7.903 2.446 0.661 1.00 0.00 C ATOM 94 C LEU A 7 -6.522 2.024 0.135 1.00 0.00 C ATOM 95 O LEU A 7 -6.416 1.139 -0.697 1.00 0.00 O ATOM 96 CB LEU A 7 -8.215 3.876 0.188 1.00 0.00 C ATOM 97 CG LEU A 7 -9.724 4.136 0.220 1.00 0.00 C ATOM 98 CD1 LEU A 7 -9.966 5.645 0.282 1.00 0.00 C ATOM 99 CD2 LEU A 7 -10.371 3.556 -1.042 1.00 0.00 C ATOM 0 H LEU A 7 -8.050 3.416 2.572 1.00 0.00 H new ATOM 0 HA LEU A 7 -8.649 1.737 0.302 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -7.703 4.596 0.826 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -7.837 4.021 -0.824 1.00 0.00 H new ATOM 0 HG LEU A 7 -10.165 3.659 1.095 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -11.038 5.841 0.305 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -9.503 6.051 1.182 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -9.529 6.120 -0.597 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -11.445 3.741 -1.018 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -9.940 4.031 -1.923 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -10.189 2.482 -1.083 1.00 0.00 H new ATOM 111 N MET A 8 -5.467 2.645 0.659 1.00 0.00 N ATOM 112 CA MET A 8 -4.054 2.279 0.246 1.00 0.00 C ATOM 113 C MET A 8 -3.792 0.802 0.585 1.00 0.00 C ATOM 114 O MET A 8 -3.207 0.081 -0.199 1.00 0.00 O ATOM 115 CB MET A 8 -3.098 3.172 1.064 1.00 0.00 C ATOM 116 CG MET A 8 -3.406 4.650 0.820 1.00 0.00 C ATOM 117 SD MET A 8 -1.987 5.662 1.318 1.00 0.00 S ATOM 118 CE MET A 8 -2.777 6.510 2.709 1.00 0.00 C ATOM 0 H MET A 8 -5.527 3.389 1.354 1.00 0.00 H new ATOM 0 HA MET A 8 -3.906 2.426 -0.824 1.00 0.00 H new ATOM 0 HB2 MET A 8 -3.197 2.944 2.125 1.00 0.00 H new ATOM 0 HB3 MET A 8 -2.066 2.959 0.787 1.00 0.00 H new ATOM 0 HG2 MET A 8 -3.630 4.815 -0.234 1.00 0.00 H new ATOM 0 HG3 MET A 8 -4.291 4.945 1.384 1.00 0.00 H new ATOM 0 HE1 MET A 8 -2.235 7.429 2.930 1.00 0.00 H new ATOM 0 HE2 MET A 8 -3.808 6.750 2.450 1.00 0.00 H new ATOM 0 HE3 MET A 8 -2.764 5.862 3.585 1.00 0.00 H new ATOM 128 N HIS A 9 -4.253 0.358 1.750 1.00 0.00 N ATOM 129 CA HIS A 9 -4.075 -1.084 2.170 1.00 0.00 C ATOM 130 C HIS A 9 -4.867 -2.017 1.230 1.00 0.00 C ATOM 131 O HIS A 9 -4.359 -3.046 0.820 1.00 0.00 O ATOM 132 CB HIS A 9 -4.621 -1.187 3.608 1.00 0.00 C ATOM 133 CG HIS A 9 -3.689 -0.493 4.571 1.00 0.00 C ATOM 134 ND1 HIS A 9 -2.344 -0.821 4.673 1.00 0.00 N ATOM 135 CD2 HIS A 9 -3.897 0.516 5.476 1.00 0.00 C ATOM 136 CE1 HIS A 9 -1.803 -0.020 5.607 1.00 0.00 C ATOM 137 NE2 HIS A 9 -2.705 0.814 6.129 1.00 0.00 N ATOM 0 H HIS A 9 -4.747 0.939 2.428 1.00 0.00 H new ATOM 0 HA HIS A 9 -3.028 -1.384 2.121 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -5.612 -0.737 3.661 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -4.731 -2.234 3.889 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -4.843 1.005 5.655 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -0.764 -0.048 5.900 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -2.553 1.518 6.851 1.00 0.00 H new ATOM 145 N ASN A 10 -6.099 -1.648 0.877 1.00 0.00 N ATOM 146 CA ASN A 10 -6.942 -2.488 -0.059 1.00 0.00 C ATOM 147 C ASN A 10 -6.223 -2.654 -1.410 1.00 0.00 C ATOM 148 O ASN A 10 -6.121 -3.755 -1.926 1.00 0.00 O ATOM 149 CB ASN A 10 -8.265 -1.721 -0.248 1.00 0.00 C ATOM 150 CG ASN A 10 -9.323 -2.258 0.725 1.00 0.00 C ATOM 151 OD1 ASN A 10 -10.188 -3.017 0.337 1.00 0.00 O ATOM 152 ND2 ASN A 10 -9.294 -1.895 1.980 1.00 0.00 N ATOM 0 H ASN A 10 -6.553 -0.795 1.203 1.00 0.00 H new ATOM 0 HA ASN A 10 -7.116 -3.485 0.344 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -8.106 -0.657 -0.075 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -8.615 -1.829 -1.275 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -9.996 -2.249 2.630 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -8.569 -1.258 2.310 1.00 0.00 H new ATOM 159 N LEU A 11 -5.692 -1.568 -1.958 1.00 0.00 N ATOM 160 CA LEU A 11 -4.935 -1.641 -3.258 1.00 0.00 C ATOM 161 C LEU A 11 -3.408 -1.696 -2.991 1.00 0.00 C ATOM 162 O LEU A 11 -2.612 -1.257 -3.808 1.00 0.00 O ATOM 163 CB LEU A 11 -5.316 -0.357 -4.013 1.00 0.00 C ATOM 164 CG LEU A 11 -6.676 -0.538 -4.703 1.00 0.00 C ATOM 165 CD1 LEU A 11 -7.298 0.835 -4.978 1.00 0.00 C ATOM 166 CD2 LEU A 11 -6.487 -1.290 -6.028 1.00 0.00 C ATOM 0 H LEU A 11 -5.754 -0.633 -1.554 1.00 0.00 H new ATOM 0 HA LEU A 11 -5.182 -2.535 -3.831 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -5.359 0.483 -3.320 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -4.552 -0.120 -4.753 1.00 0.00 H new ATOM 0 HG LEU A 11 -7.336 -1.112 -4.053 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -8.263 0.706 -5.468 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -7.437 1.367 -4.037 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -6.637 1.411 -5.626 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -7.454 -1.417 -6.515 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -5.825 -0.719 -6.679 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -6.048 -2.268 -5.832 1.00 0.00 H new ATOM 178 N GLY A 12 -3.004 -2.243 -1.853 1.00 0.00 N ATOM 179 CA GLY A 12 -1.556 -2.352 -1.501 1.00 0.00 C ATOM 180 C GLY A 12 -1.280 -3.767 -0.977 1.00 0.00 C ATOM 181 O GLY A 12 -0.741 -3.930 0.101 1.00 0.00 O ATOM 0 H GLY A 12 -3.637 -2.622 -1.149 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -0.939 -2.146 -2.375 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.295 -1.612 -0.745 1.00 0.00 H new ATOM 185 N LYS A 13 -1.675 -4.784 -1.733 1.00 0.00 N ATOM 186 CA LYS A 13 -1.473 -6.221 -1.303 1.00 0.00 C ATOM 187 C LYS A 13 -1.218 -7.144 -2.515 1.00 0.00 C ATOM 188 O LYS A 13 -0.319 -7.963 -2.488 1.00 0.00 O ATOM 189 CB LYS A 13 -2.786 -6.627 -0.638 1.00 0.00 C ATOM 190 CG LYS A 13 -2.840 -6.114 0.806 1.00 0.00 C ATOM 191 CD LYS A 13 -3.878 -6.917 1.600 1.00 0.00 C ATOM 192 CE LYS A 13 -5.260 -6.843 0.914 1.00 0.00 C ATOM 193 NZ LYS A 13 -5.903 -5.584 1.405 1.00 0.00 N ATOM 0 H LYS A 13 -2.133 -4.676 -2.638 1.00 0.00 H new ATOM 0 HA LYS A 13 -0.610 -6.311 -0.643 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -3.626 -6.225 -1.204 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -2.885 -7.712 -0.648 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -1.859 -6.207 1.272 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -3.099 -5.055 0.817 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -3.560 -7.957 1.679 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -3.948 -6.528 2.616 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -5.156 -6.829 -0.171 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -5.866 -7.713 1.165 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -6.863 -5.508 1.012 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -5.955 -5.603 2.444 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -5.339 -4.765 1.101 1.00 0.00 H new ATOM 207 N HIS A 14 -2.040 -7.026 -3.551 1.00 0.00 N ATOM 208 CA HIS A 14 -1.932 -7.893 -4.798 1.00 0.00 C ATOM 209 C HIS A 14 -0.478 -8.162 -5.263 1.00 0.00 C ATOM 210 O HIS A 14 -0.135 -9.290 -5.562 1.00 0.00 O ATOM 211 CB HIS A 14 -2.758 -7.180 -5.914 1.00 0.00 C ATOM 212 CG HIS A 14 -2.402 -5.705 -6.028 1.00 0.00 C ATOM 213 ND1 HIS A 14 -1.406 -5.243 -6.875 1.00 0.00 N ATOM 214 CD2 HIS A 14 -2.874 -4.593 -5.370 1.00 0.00 C ATOM 215 CE1 HIS A 14 -1.307 -3.914 -6.698 1.00 0.00 C ATOM 216 NE2 HIS A 14 -2.181 -3.467 -5.795 1.00 0.00 N ATOM 0 H HIS A 14 -2.801 -6.348 -3.586 1.00 0.00 H new ATOM 0 HA HIS A 14 -2.325 -8.884 -4.570 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -2.578 -7.672 -6.870 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -3.822 -7.281 -5.699 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -3.664 -4.595 -4.634 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -0.604 -3.284 -7.224 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -2.312 -2.505 -5.483 1.00 0.00 H new ATOM 224 N LEU A 15 0.323 -7.119 -5.326 1.00 0.00 N ATOM 225 CA LEU A 15 1.785 -7.151 -5.767 1.00 0.00 C ATOM 226 C LEU A 15 2.440 -8.554 -5.688 1.00 0.00 C ATOM 227 O LEU A 15 2.692 -9.163 -6.715 1.00 0.00 O ATOM 228 CB LEU A 15 2.557 -6.177 -4.831 1.00 0.00 C ATOM 229 CG LEU A 15 1.781 -4.873 -4.566 1.00 0.00 C ATOM 230 CD1 LEU A 15 0.921 -5.037 -3.310 1.00 0.00 C ATOM 231 CD2 LEU A 15 2.764 -3.724 -4.351 1.00 0.00 C ATOM 0 H LEU A 15 0.010 -6.181 -5.075 1.00 0.00 H new ATOM 0 HA LEU A 15 1.828 -6.863 -6.817 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.760 -6.674 -3.882 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.522 -5.937 -5.278 1.00 0.00 H new ATOM 0 HG LEU A 15 1.145 -4.654 -5.423 1.00 0.00 H new ATOM 0 HD11 LEU A 15 0.372 -4.114 -3.122 1.00 0.00 H new ATOM 0 HD12 LEU A 15 0.216 -5.856 -3.456 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.562 -5.258 -2.456 1.00 0.00 H new ATOM 0 HD21 LEU A 15 2.212 -2.803 -4.164 1.00 0.00 H new ATOM 0 HD22 LEU A 15 3.401 -3.946 -3.495 1.00 0.00 H new ATOM 0 HD23 LEU A 15 3.382 -3.602 -5.241 1.00 0.00 H new ATOM 243 N ASN A 16 2.726 -9.059 -4.485 1.00 0.00 N ATOM 244 CA ASN A 16 3.381 -10.409 -4.340 1.00 0.00 C ATOM 245 C ASN A 16 3.350 -10.886 -2.867 1.00 0.00 C ATOM 246 O ASN A 16 2.604 -11.787 -2.526 1.00 0.00 O ATOM 247 CB ASN A 16 4.824 -10.207 -4.856 1.00 0.00 C ATOM 248 CG ASN A 16 5.651 -11.477 -4.645 1.00 0.00 C ATOM 249 OD1 ASN A 16 5.505 -12.443 -5.368 1.00 0.00 O ATOM 250 ND2 ASN A 16 6.518 -11.512 -3.675 1.00 0.00 N ATOM 0 H ASN A 16 2.529 -8.585 -3.603 1.00 0.00 H new ATOM 0 HA ASN A 16 2.863 -11.185 -4.903 1.00 0.00 H new ATOM 0 HB2 ASN A 16 4.805 -9.950 -5.915 1.00 0.00 H new ATOM 0 HB3 ASN A 16 5.290 -9.372 -4.333 1.00 0.00 H new ATOM 0 HD21 ASN A 16 7.077 -12.351 -3.520 1.00 0.00 H new ATOM 0 HD22 ASN A 16 6.639 -10.700 -3.069 1.00 0.00 H new ATOM 257 N SER A 17 4.165 -10.289 -2.012 1.00 0.00 N ATOM 258 CA SER A 17 4.233 -10.676 -0.555 1.00 0.00 C ATOM 259 C SER A 17 5.049 -9.609 0.195 1.00 0.00 C ATOM 260 O SER A 17 4.565 -8.992 1.130 1.00 0.00 O ATOM 261 CB SER A 17 4.940 -12.042 -0.511 1.00 0.00 C ATOM 262 OG SER A 17 4.927 -12.540 0.822 1.00 0.00 O ATOM 0 H SER A 17 4.799 -9.533 -2.271 1.00 0.00 H new ATOM 0 HA SER A 17 3.250 -10.741 -0.088 1.00 0.00 H new ATOM 0 HB2 SER A 17 4.440 -12.744 -1.178 1.00 0.00 H new ATOM 0 HB3 SER A 17 5.967 -11.944 -0.864 1.00 0.00 H new ATOM 0 HG SER A 17 5.376 -13.411 0.850 1.00 0.00 H new ATOM 268 N MET A 18 6.268 -9.363 -0.257 1.00 0.00 N ATOM 269 CA MET A 18 7.133 -8.303 0.356 1.00 0.00 C ATOM 270 C MET A 18 6.982 -6.975 -0.429 1.00 0.00 C ATOM 271 O MET A 18 7.385 -5.933 0.058 1.00 0.00 O ATOM 272 CB MET A 18 8.573 -8.830 0.256 1.00 0.00 C ATOM 273 CG MET A 18 8.846 -9.815 1.398 1.00 0.00 C ATOM 274 SD MET A 18 10.479 -10.562 1.173 1.00 0.00 S ATOM 275 CE MET A 18 10.409 -11.695 2.583 1.00 0.00 C ATOM 0 H MET A 18 6.699 -9.862 -1.035 1.00 0.00 H new ATOM 0 HA MET A 18 6.856 -8.099 1.390 1.00 0.00 H new ATOM 0 HB2 MET A 18 8.724 -9.322 -0.705 1.00 0.00 H new ATOM 0 HB3 MET A 18 9.278 -8.000 0.303 1.00 0.00 H new ATOM 0 HG2 MET A 18 8.800 -9.299 2.357 1.00 0.00 H new ATOM 0 HG3 MET A 18 8.079 -10.590 1.416 1.00 0.00 H new ATOM 0 HE1 MET A 18 11.335 -12.268 2.635 1.00 0.00 H new ATOM 0 HE2 MET A 18 10.283 -11.124 3.503 1.00 0.00 H new ATOM 0 HE3 MET A 18 9.567 -12.376 2.461 1.00 0.00 H new ATOM 285 N GLU A 19 6.394 -7.001 -1.635 1.00 0.00 N ATOM 286 CA GLU A 19 6.207 -5.737 -2.438 1.00 0.00 C ATOM 287 C GLU A 19 5.246 -4.791 -1.706 1.00 0.00 C ATOM 288 O GLU A 19 5.562 -3.637 -1.512 1.00 0.00 O ATOM 289 CB GLU A 19 5.613 -6.172 -3.785 1.00 0.00 C ATOM 290 CG GLU A 19 6.655 -6.942 -4.609 1.00 0.00 C ATOM 291 CD GLU A 19 6.305 -6.840 -6.100 1.00 0.00 C ATOM 292 OE1 GLU A 19 5.427 -7.567 -6.538 1.00 0.00 O ATOM 293 OE2 GLU A 19 6.920 -6.034 -6.777 1.00 0.00 O ATOM 0 H GLU A 19 6.042 -7.847 -2.084 1.00 0.00 H new ATOM 0 HA GLU A 19 7.147 -5.204 -2.577 1.00 0.00 H new ATOM 0 HB2 GLU A 19 4.738 -6.799 -3.617 1.00 0.00 H new ATOM 0 HB3 GLU A 19 5.276 -5.297 -4.340 1.00 0.00 H new ATOM 0 HG2 GLU A 19 7.650 -6.534 -4.429 1.00 0.00 H new ATOM 0 HG3 GLU A 19 6.678 -7.987 -4.301 1.00 0.00 H new ATOM 300 N ARG A 20 4.092 -5.287 -1.276 1.00 0.00 N ATOM 301 CA ARG A 20 3.103 -4.425 -0.510 1.00 0.00 C ATOM 302 C ARG A 20 3.752 -3.818 0.752 1.00 0.00 C ATOM 303 O ARG A 20 3.391 -2.728 1.158 1.00 0.00 O ATOM 304 CB ARG A 20 1.906 -5.318 -0.098 1.00 0.00 C ATOM 305 CG ARG A 20 2.357 -6.658 0.513 1.00 0.00 C ATOM 306 CD ARG A 20 2.073 -7.784 -0.486 1.00 0.00 C ATOM 307 NE ARG A 20 0.879 -8.504 0.055 1.00 0.00 N ATOM 308 CZ ARG A 20 0.857 -9.813 0.087 1.00 0.00 C ATOM 309 NH1 ARG A 20 0.447 -10.486 -0.965 1.00 0.00 N ATOM 310 NH2 ARG A 20 1.244 -10.446 1.173 1.00 0.00 N ATOM 0 H ARG A 20 3.792 -6.251 -1.422 1.00 0.00 H new ATOM 0 HA ARG A 20 2.775 -3.602 -1.145 1.00 0.00 H new ATOM 0 HB2 ARG A 20 1.288 -4.783 0.623 1.00 0.00 H new ATOM 0 HB3 ARG A 20 1.283 -5.511 -0.971 1.00 0.00 H new ATOM 0 HG2 ARG A 20 3.420 -6.625 0.750 1.00 0.00 H new ATOM 0 HG3 ARG A 20 1.828 -6.842 1.448 1.00 0.00 H new ATOM 0 HD2 ARG A 20 1.874 -7.385 -1.481 1.00 0.00 H new ATOM 0 HD3 ARG A 20 2.928 -8.454 -0.576 1.00 0.00 H new ATOM 0 HE ARG A 20 0.079 -7.974 0.400 1.00 0.00 H new ATOM 0 HH11 ARG A 20 0.147 -9.989 -1.803 1.00 0.00 H new ATOM 0 HH12 ARG A 20 0.429 -11.506 -0.943 1.00 0.00 H new ATOM 0 HH21 ARG A 20 1.560 -9.917 1.986 1.00 0.00 H new ATOM 0 HH22 ARG A 20 1.228 -11.465 1.202 1.00 0.00 H new ATOM 324 N VAL A 21 4.710 -4.515 1.362 1.00 0.00 N ATOM 325 CA VAL A 21 5.398 -3.981 2.594 1.00 0.00 C ATOM 326 C VAL A 21 6.104 -2.651 2.258 1.00 0.00 C ATOM 327 O VAL A 21 5.842 -1.650 2.899 1.00 0.00 O ATOM 328 CB VAL A 21 6.416 -5.065 3.035 1.00 0.00 C ATOM 329 CG1 VAL A 21 7.234 -4.567 4.235 1.00 0.00 C ATOM 330 CG2 VAL A 21 5.676 -6.351 3.438 1.00 0.00 C ATOM 0 H VAL A 21 5.039 -5.430 1.053 1.00 0.00 H new ATOM 0 HA VAL A 21 4.692 -3.776 3.399 1.00 0.00 H new ATOM 0 HB VAL A 21 7.083 -5.271 2.198 1.00 0.00 H new ATOM 0 HG11 VAL A 21 7.945 -5.337 4.535 1.00 0.00 H new ATOM 0 HG12 VAL A 21 7.775 -3.662 3.957 1.00 0.00 H new ATOM 0 HG13 VAL A 21 6.564 -4.348 5.066 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.400 -7.106 3.746 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.000 -6.137 4.266 1.00 0.00 H new ATOM 0 HG23 VAL A 21 5.103 -6.723 2.588 1.00 0.00 H new ATOM 340 N GLU A 22 6.967 -2.631 1.246 1.00 0.00 N ATOM 341 CA GLU A 22 7.668 -1.346 0.865 1.00 0.00 C ATOM 342 C GLU A 22 6.721 -0.393 0.097 1.00 0.00 C ATOM 343 O GLU A 22 6.881 0.809 0.162 1.00 0.00 O ATOM 344 CB GLU A 22 8.899 -1.750 0.016 1.00 0.00 C ATOM 345 CG GLU A 22 8.491 -2.195 -1.403 1.00 0.00 C ATOM 346 CD GLU A 22 9.461 -3.264 -1.916 1.00 0.00 C ATOM 347 OE1 GLU A 22 9.247 -4.427 -1.613 1.00 0.00 O ATOM 348 OE2 GLU A 22 10.399 -2.903 -2.609 1.00 0.00 O ATOM 0 H GLU A 22 7.211 -3.441 0.676 1.00 0.00 H new ATOM 0 HA GLU A 22 7.982 -0.793 1.751 1.00 0.00 H new ATOM 0 HB2 GLU A 22 9.588 -0.908 -0.051 1.00 0.00 H new ATOM 0 HB3 GLU A 22 9.433 -2.560 0.512 1.00 0.00 H new ATOM 0 HG2 GLU A 22 7.475 -2.590 -1.391 1.00 0.00 H new ATOM 0 HG3 GLU A 22 8.492 -1.338 -2.076 1.00 0.00 H new ATOM 355 N TRP A 23 5.742 -0.925 -0.621 1.00 0.00 N ATOM 356 CA TRP A 23 4.781 -0.091 -1.389 1.00 0.00 C ATOM 357 C TRP A 23 3.873 0.729 -0.460 1.00 0.00 C ATOM 358 O TRP A 23 3.574 1.867 -0.764 1.00 0.00 O ATOM 359 CB TRP A 23 4.004 -1.138 -2.190 1.00 0.00 C ATOM 360 CG TRP A 23 3.081 -0.497 -3.138 1.00 0.00 C ATOM 361 CD1 TRP A 23 3.329 -0.305 -4.430 1.00 0.00 C ATOM 362 CD2 TRP A 23 1.770 0.015 -2.875 1.00 0.00 C ATOM 363 NE1 TRP A 23 2.223 0.306 -5.005 1.00 0.00 N ATOM 364 CE2 TRP A 23 1.226 0.520 -4.067 1.00 0.00 C ATOM 365 CE3 TRP A 23 1.025 0.077 -1.709 1.00 0.00 C ATOM 366 CZ2 TRP A 23 -0.054 1.078 -4.098 1.00 0.00 C ATOM 367 CZ3 TRP A 23 -0.259 0.636 -1.719 1.00 0.00 C ATOM 368 CH2 TRP A 23 -0.802 1.135 -2.914 1.00 0.00 C ATOM 0 H TRP A 23 5.578 -1.929 -0.698 1.00 0.00 H new ATOM 0 HA TRP A 23 5.258 0.659 -2.020 1.00 0.00 H new ATOM 0 HB2 TRP A 23 4.701 -1.778 -2.731 1.00 0.00 H new ATOM 0 HB3 TRP A 23 3.444 -1.780 -1.510 1.00 0.00 H new ATOM 0 HD1 TRP A 23 4.238 -0.578 -4.945 1.00 0.00 H new ATOM 0 HE1 TRP A 23 2.153 0.564 -5.989 1.00 0.00 H new ATOM 0 HE3 TRP A 23 1.436 -0.308 -0.787 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -0.462 1.460 -5.022 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -0.833 0.683 -0.805 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -1.794 1.562 -2.921 1.00 0.00 H new ATOM 379 N LEU A 24 3.444 0.174 0.660 1.00 0.00 N ATOM 380 CA LEU A 24 2.560 0.950 1.603 1.00 0.00 C ATOM 381 C LEU A 24 3.338 2.087 2.319 1.00 0.00 C ATOM 382 O LEU A 24 2.722 2.942 2.935 1.00 0.00 O ATOM 383 CB LEU A 24 2.022 -0.074 2.620 1.00 0.00 C ATOM 384 CG LEU A 24 0.878 -0.892 1.992 1.00 0.00 C ATOM 385 CD1 LEU A 24 0.622 -2.148 2.830 1.00 0.00 C ATOM 386 CD2 LEU A 24 -0.404 -0.047 1.940 1.00 0.00 C ATOM 0 H LEU A 24 3.666 -0.775 0.959 1.00 0.00 H new ATOM 0 HA LEU A 24 1.752 1.440 1.060 1.00 0.00 H new ATOM 0 HB2 LEU A 24 2.825 -0.740 2.937 1.00 0.00 H new ATOM 0 HB3 LEU A 24 1.665 0.441 3.512 1.00 0.00 H new ATOM 0 HG LEU A 24 1.163 -1.179 0.980 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -0.188 -2.725 2.383 1.00 0.00 H new ATOM 0 HD12 LEU A 24 1.526 -2.756 2.860 1.00 0.00 H new ATOM 0 HD13 LEU A 24 0.345 -1.859 3.844 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.208 -0.633 1.495 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -0.687 0.248 2.951 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -0.228 0.844 1.338 1.00 0.00 H new ATOM 398 N ARG A 25 4.672 2.120 2.231 1.00 0.00 N ATOM 399 CA ARG A 25 5.460 3.220 2.899 1.00 0.00 C ATOM 400 C ARG A 25 6.172 4.125 1.877 1.00 0.00 C ATOM 401 O ARG A 25 6.101 5.336 1.986 1.00 0.00 O ATOM 402 CB ARG A 25 6.504 2.570 3.841 1.00 0.00 C ATOM 403 CG ARG A 25 7.242 1.375 3.213 1.00 0.00 C ATOM 404 CD ARG A 25 8.302 0.857 4.199 1.00 0.00 C ATOM 405 NE ARG A 25 7.992 -0.592 4.397 1.00 0.00 N ATOM 406 CZ ARG A 25 8.961 -1.467 4.549 1.00 0.00 C ATOM 407 NH1 ARG A 25 9.809 -1.695 3.566 1.00 0.00 N ATOM 408 NH2 ARG A 25 9.081 -2.114 5.688 1.00 0.00 N ATOM 0 H ARG A 25 5.234 1.434 1.728 1.00 0.00 H new ATOM 0 HA ARG A 25 4.770 3.850 3.459 1.00 0.00 H new ATOM 0 HB2 ARG A 25 7.235 3.324 4.135 1.00 0.00 H new ATOM 0 HB3 ARG A 25 6.003 2.239 4.751 1.00 0.00 H new ATOM 0 HG2 ARG A 25 6.534 0.582 2.972 1.00 0.00 H new ATOM 0 HG3 ARG A 25 7.715 1.675 2.278 1.00 0.00 H new ATOM 0 HD2 ARG A 25 9.307 0.992 3.800 1.00 0.00 H new ATOM 0 HD3 ARG A 25 8.258 1.400 5.143 1.00 0.00 H new ATOM 0 HE ARG A 25 7.021 -0.904 4.414 1.00 0.00 H new ATOM 0 HH11 ARG A 25 9.714 -1.192 2.684 1.00 0.00 H new ATOM 0 HH12 ARG A 25 10.560 -2.375 3.687 1.00 0.00 H new ATOM 0 HH21 ARG A 25 8.424 -1.936 6.448 1.00 0.00 H new ATOM 0 HH22 ARG A 25 9.831 -2.794 5.812 1.00 0.00 H new ATOM 422 N LYS A 26 6.873 3.556 0.907 1.00 0.00 N ATOM 423 CA LYS A 26 7.619 4.403 -0.095 1.00 0.00 C ATOM 424 C LYS A 26 6.670 5.169 -1.053 1.00 0.00 C ATOM 425 O LYS A 26 7.066 6.183 -1.591 1.00 0.00 O ATOM 426 CB LYS A 26 8.657 3.464 -0.792 1.00 0.00 C ATOM 427 CG LYS A 26 8.463 3.378 -2.310 1.00 0.00 C ATOM 428 CD LYS A 26 7.160 2.647 -2.580 1.00 0.00 C ATOM 429 CE LYS A 26 7.444 1.227 -3.105 1.00 0.00 C ATOM 430 NZ LYS A 26 6.464 0.995 -4.213 1.00 0.00 N ATOM 0 H LYS A 26 6.959 2.549 0.769 1.00 0.00 H new ATOM 0 HA LYS A 26 8.158 5.216 0.392 1.00 0.00 H new ATOM 0 HB2 LYS A 26 9.664 3.824 -0.580 1.00 0.00 H new ATOM 0 HB3 LYS A 26 8.579 2.465 -0.364 1.00 0.00 H new ATOM 0 HG2 LYS A 26 8.437 4.376 -2.747 1.00 0.00 H new ATOM 0 HG3 LYS A 26 9.298 2.850 -2.771 1.00 0.00 H new ATOM 0 HD2 LYS A 26 6.569 2.593 -1.666 1.00 0.00 H new ATOM 0 HD3 LYS A 26 6.569 3.201 -3.309 1.00 0.00 H new ATOM 0 HE2 LYS A 26 8.469 1.142 -3.466 1.00 0.00 H new ATOM 0 HE3 LYS A 26 7.322 0.487 -2.314 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 6.289 -0.025 -4.314 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 5.570 1.480 -3.993 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 6.851 1.369 -5.103 1.00 0.00 H new ATOM 444 N LYS A 27 5.434 4.716 -1.258 1.00 0.00 N ATOM 445 CA LYS A 27 4.488 5.455 -2.168 1.00 0.00 C ATOM 446 C LYS A 27 4.273 6.888 -1.664 1.00 0.00 C ATOM 447 O LYS A 27 4.663 7.832 -2.323 1.00 0.00 O ATOM 448 CB LYS A 27 3.169 4.676 -2.125 1.00 0.00 C ATOM 449 CG LYS A 27 2.956 3.987 -3.459 1.00 0.00 C ATOM 450 CD LYS A 27 1.459 3.785 -3.711 1.00 0.00 C ATOM 451 CE LYS A 27 0.749 5.142 -3.863 1.00 0.00 C ATOM 452 NZ LYS A 27 -0.711 4.822 -3.933 1.00 0.00 N ATOM 0 H LYS A 27 5.050 3.872 -0.833 1.00 0.00 H new ATOM 0 HA LYS A 27 4.882 5.523 -3.182 1.00 0.00 H new ATOM 0 HB2 LYS A 27 3.193 3.940 -1.321 1.00 0.00 H new ATOM 0 HB3 LYS A 27 2.340 5.352 -1.914 1.00 0.00 H new ATOM 0 HG2 LYS A 27 3.391 4.585 -4.260 1.00 0.00 H new ATOM 0 HG3 LYS A 27 3.468 3.025 -3.466 1.00 0.00 H new ATOM 0 HD2 LYS A 27 1.313 3.189 -4.612 1.00 0.00 H new ATOM 0 HD3 LYS A 27 1.017 3.228 -2.885 1.00 0.00 H new ATOM 0 HE2 LYS A 27 0.968 5.796 -3.019 1.00 0.00 H new ATOM 0 HE3 LYS A 27 1.081 5.660 -4.763 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -1.255 5.702 -4.037 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -0.892 4.205 -4.750 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -1.002 4.336 -3.061 1.00 0.00 H new ATOM 466 N LEU A 28 3.668 7.042 -0.497 1.00 0.00 N ATOM 467 CA LEU A 28 3.430 8.414 0.083 1.00 0.00 C ATOM 468 C LEU A 28 4.764 9.186 0.286 1.00 0.00 C ATOM 469 O LEU A 28 4.784 10.403 0.212 1.00 0.00 O ATOM 470 CB LEU A 28 2.699 8.201 1.432 1.00 0.00 C ATOM 471 CG LEU A 28 3.554 7.365 2.414 1.00 0.00 C ATOM 472 CD1 LEU A 28 4.131 8.270 3.509 1.00 0.00 C ATOM 473 CD2 LEU A 28 2.685 6.278 3.057 1.00 0.00 C ATOM 0 H LEU A 28 3.328 6.272 0.079 1.00 0.00 H new ATOM 0 HA LEU A 28 2.831 9.020 -0.596 1.00 0.00 H new ATOM 0 HB2 LEU A 28 2.470 9.168 1.880 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.748 7.698 1.256 1.00 0.00 H new ATOM 0 HG LEU A 28 4.373 6.901 1.864 1.00 0.00 H new ATOM 0 HD11 LEU A 28 4.731 7.673 4.196 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.756 9.038 3.054 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.316 8.743 4.057 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.289 5.691 3.748 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.862 6.744 3.600 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.284 5.626 2.281 1.00 0.00 H new ATOM 485 N GLN A 29 5.868 8.481 0.527 1.00 0.00 N ATOM 486 CA GLN A 29 7.202 9.159 0.723 1.00 0.00 C ATOM 487 C GLN A 29 7.756 9.693 -0.615 1.00 0.00 C ATOM 488 O GLN A 29 8.346 10.760 -0.649 1.00 0.00 O ATOM 489 CB GLN A 29 8.140 8.078 1.293 1.00 0.00 C ATOM 490 CG GLN A 29 8.160 8.158 2.828 1.00 0.00 C ATOM 491 CD GLN A 29 8.316 6.752 3.431 1.00 0.00 C ATOM 492 OE1 GLN A 29 9.201 6.006 3.054 1.00 0.00 O ATOM 493 NE2 GLN A 29 7.486 6.354 4.361 1.00 0.00 N ATOM 0 H GLN A 29 5.895 7.464 0.595 1.00 0.00 H new ATOM 0 HA GLN A 29 7.113 10.016 1.390 1.00 0.00 H new ATOM 0 HB2 GLN A 29 7.805 7.090 0.976 1.00 0.00 H new ATOM 0 HB3 GLN A 29 9.147 8.215 0.900 1.00 0.00 H new ATOM 0 HG2 GLN A 29 8.981 8.795 3.156 1.00 0.00 H new ATOM 0 HG3 GLN A 29 7.238 8.616 3.188 1.00 0.00 H new ATOM 0 HE21 GLN A 29 6.743 6.975 4.681 1.00 0.00 H new ATOM 0 HE22 GLN A 29 7.582 5.423 4.766 1.00 0.00 H new ATOM 502 N ASP A 30 7.570 8.964 -1.709 1.00 0.00 N ATOM 503 CA ASP A 30 8.087 9.431 -3.046 1.00 0.00 C ATOM 504 C ASP A 30 7.089 10.402 -3.701 1.00 0.00 C ATOM 505 O ASP A 30 7.470 11.480 -4.125 1.00 0.00 O ATOM 506 CB ASP A 30 8.258 8.159 -3.898 1.00 0.00 C ATOM 507 CG ASP A 30 9.612 7.502 -3.588 1.00 0.00 C ATOM 508 OD1 ASP A 30 9.675 6.721 -2.650 1.00 0.00 O ATOM 509 OD2 ASP A 30 10.563 7.791 -4.295 1.00 0.00 O ATOM 0 H ASP A 30 7.083 8.068 -1.728 1.00 0.00 H new ATOM 0 HA ASP A 30 9.029 9.971 -2.948 1.00 0.00 H new ATOM 0 HB2 ASP A 30 7.448 7.460 -3.690 1.00 0.00 H new ATOM 0 HB3 ASP A 30 8.199 8.409 -4.957 1.00 0.00 H new ATOM 514 N VAL A 31 5.820 10.029 -3.777 1.00 0.00 N ATOM 515 CA VAL A 31 4.777 10.926 -4.397 1.00 0.00 C ATOM 516 C VAL A 31 3.666 11.284 -3.374 1.00 0.00 C ATOM 517 O VAL A 31 3.157 12.389 -3.459 1.00 0.00 O ATOM 518 CB VAL A 31 4.231 10.143 -5.624 1.00 0.00 C ATOM 519 CG1 VAL A 31 3.390 8.925 -5.199 1.00 0.00 C ATOM 520 CG2 VAL A 31 3.368 11.076 -6.484 1.00 0.00 C ATOM 521 OXT VAL A 31 3.347 10.460 -2.526 1.00 0.00 O ATOM 0 H VAL A 31 5.464 9.137 -3.434 1.00 0.00 H new ATOM 0 HA VAL A 31 5.192 11.885 -4.707 1.00 0.00 H new ATOM 0 HB VAL A 31 5.086 9.781 -6.194 1.00 0.00 H new ATOM 0 HG11 VAL A 31 3.028 8.406 -6.086 1.00 0.00 H new ATOM 0 HG12 VAL A 31 4.005 8.247 -4.607 1.00 0.00 H new ATOM 0 HG13 VAL A 31 2.541 9.259 -4.602 1.00 0.00 H new ATOM 0 HG21 VAL A 31 2.985 10.527 -7.344 1.00 0.00 H new ATOM 0 HG22 VAL A 31 2.533 11.449 -5.891 1.00 0.00 H new ATOM 0 HG23 VAL A 31 3.972 11.915 -6.829 1.00 0.00 H new TER 531 VAL A 31