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 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= -1.23 K(o=-1.2,f=-4.4!) USER MOD Single : A 8 MET CE :methyl 161:sc= -0.103 (180deg=-0.667) USER MOD Single : A 9 HIS : no HD1:sc= -0.515 K(o=-0.52,f=-1.6) USER MOD Single : A 10 ASN : amide:sc= 0.528 K(o=0.53,f=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 HIS : no HD1:sc= -0.594 K(o=-0.59,f=-1.8) USER MOD Single : A 16 ASN : amide:sc= -0.16 X(o=-0.16,f=0) USER MOD Single : A 17 SER OG : rot 49:sc= 0.363 USER MOD Single : A 18 MET CE :methyl -151:sc= 0 (180deg=-0.0147) USER MOD Single : A 26 LYS NZ :NH3+ -133:sc= -0.213 (180deg=-0.81) USER MOD Single : A 27 LYS NZ :NH3+ -129:sc= 0 (180deg=-0.0492) USER MOD Single : A 29 GLN : amide:sc= 0.52 K(o=0.52,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -15.576 5.249 -0.887 1.00 0.00 N ATOM 2 CA SER A 1 -15.905 3.901 -0.312 1.00 0.00 C ATOM 3 C SER A 1 -15.657 3.884 1.213 1.00 0.00 C ATOM 4 O SER A 1 -16.577 3.661 1.982 1.00 0.00 O ATOM 5 CB SER A 1 -14.980 2.906 -1.036 1.00 0.00 C ATOM 6 OG SER A 1 -15.271 1.582 -0.603 1.00 0.00 O ATOM 0 H1 SER A 1 -15.749 5.241 -1.912 1.00 0.00 H new ATOM 0 H2 SER A 1 -16.175 5.972 -0.441 1.00 0.00 H new ATOM 0 H3 SER A 1 -14.576 5.469 -0.707 1.00 0.00 H new ATOM 0 HA SER A 1 -16.955 3.644 -0.455 1.00 0.00 H new ATOM 0 HB2 SER A 1 -15.117 2.985 -2.114 1.00 0.00 H new ATOM 0 HB3 SER A 1 -13.937 3.146 -0.829 1.00 0.00 H new ATOM 0 HG SER A 1 -14.683 0.950 -1.066 1.00 0.00 H new ATOM 14 N VAL A 2 -14.424 4.123 1.644 1.00 0.00 N ATOM 15 CA VAL A 2 -14.094 4.128 3.114 1.00 0.00 C ATOM 16 C VAL A 2 -13.168 5.334 3.421 1.00 0.00 C ATOM 17 O VAL A 2 -13.665 6.425 3.648 1.00 0.00 O ATOM 18 CB VAL A 2 -13.412 2.768 3.414 1.00 0.00 C ATOM 19 CG1 VAL A 2 -13.080 2.676 4.911 1.00 0.00 C ATOM 20 CG2 VAL A 2 -14.328 1.597 3.025 1.00 0.00 C ATOM 0 H VAL A 2 -13.632 4.315 1.031 1.00 0.00 H new ATOM 0 HA VAL A 2 -14.976 4.239 3.744 1.00 0.00 H new ATOM 0 HB VAL A 2 -12.497 2.706 2.825 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -12.601 1.719 5.119 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -12.405 3.487 5.185 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -13.998 2.756 5.493 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -13.827 0.654 3.245 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -15.256 1.656 3.594 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -14.552 1.649 1.960 1.00 0.00 H new ATOM 30 N SER A 3 -11.839 5.163 3.429 1.00 0.00 N ATOM 31 CA SER A 3 -10.926 6.312 3.718 1.00 0.00 C ATOM 32 C SER A 3 -9.733 6.334 2.742 1.00 0.00 C ATOM 33 O SER A 3 -9.616 5.488 1.867 1.00 0.00 O ATOM 34 CB SER A 3 -10.445 6.078 5.157 1.00 0.00 C ATOM 35 OG SER A 3 -10.140 7.329 5.760 1.00 0.00 O ATOM 0 H SER A 3 -11.369 4.276 3.247 1.00 0.00 H new ATOM 0 HA SER A 3 -11.431 7.271 3.601 1.00 0.00 H new ATOM 0 HB2 SER A 3 -11.215 5.563 5.731 1.00 0.00 H new ATOM 0 HB3 SER A 3 -9.564 5.436 5.158 1.00 0.00 H new ATOM 0 HG SER A 3 -9.834 7.183 6.680 1.00 0.00 H new ATOM 41 N GLU A 4 -8.819 7.279 2.921 1.00 0.00 N ATOM 42 CA GLU A 4 -7.593 7.350 2.042 1.00 0.00 C ATOM 43 C GLU A 4 -6.454 6.455 2.613 1.00 0.00 C ATOM 44 O GLU A 4 -5.290 6.651 2.303 1.00 0.00 O ATOM 45 CB GLU A 4 -7.179 8.837 2.045 1.00 0.00 C ATOM 46 CG GLU A 4 -6.946 9.319 0.606 1.00 0.00 C ATOM 47 CD GLU A 4 -5.651 8.709 0.046 1.00 0.00 C ATOM 48 OE1 GLU A 4 -4.589 9.223 0.359 1.00 0.00 O ATOM 49 OE2 GLU A 4 -5.746 7.735 -0.683 1.00 0.00 O ATOM 0 H GLU A 4 -8.872 8.002 3.638 1.00 0.00 H new ATOM 0 HA GLU A 4 -7.792 6.988 1.033 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.955 9.438 2.518 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.271 8.969 2.633 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -7.791 9.036 -0.022 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -6.883 10.407 0.585 1.00 0.00 H new ATOM 56 N ILE A 5 -6.796 5.476 3.444 1.00 0.00 N ATOM 57 CA ILE A 5 -5.792 4.550 4.059 1.00 0.00 C ATOM 58 C ILE A 5 -6.281 3.101 3.859 1.00 0.00 C ATOM 59 O ILE A 5 -5.561 2.273 3.334 1.00 0.00 O ATOM 60 CB ILE A 5 -5.778 4.928 5.559 1.00 0.00 C ATOM 61 CG1 ILE A 5 -5.193 6.345 5.747 1.00 0.00 C ATOM 62 CG2 ILE A 5 -4.923 3.926 6.352 1.00 0.00 C ATOM 63 CD1 ILE A 5 -6.323 7.343 6.025 1.00 0.00 C ATOM 0 H ILE A 5 -7.759 5.285 3.721 1.00 0.00 H new ATOM 0 HA ILE A 5 -4.796 4.628 3.622 1.00 0.00 H new ATOM 0 HB ILE A 5 -6.804 4.904 5.927 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -4.482 6.348 6.573 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -4.644 6.643 4.853 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -4.921 4.203 7.406 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -5.339 2.925 6.241 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -3.901 3.939 5.972 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -5.903 8.340 6.157 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -7.018 7.349 5.185 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -6.853 7.050 6.931 1.00 0.00 H new ATOM 75 N GLN A 6 -7.516 2.815 4.270 1.00 0.00 N ATOM 76 CA GLN A 6 -8.113 1.437 4.115 1.00 0.00 C ATOM 77 C GLN A 6 -8.077 1.018 2.628 1.00 0.00 C ATOM 78 O GLN A 6 -7.570 -0.042 2.304 1.00 0.00 O ATOM 79 CB GLN A 6 -9.557 1.579 4.685 1.00 0.00 C ATOM 80 CG GLN A 6 -10.601 0.761 3.898 1.00 0.00 C ATOM 81 CD GLN A 6 -11.107 -0.410 4.753 1.00 0.00 C ATOM 82 OE1 GLN A 6 -12.268 -0.462 5.104 1.00 0.00 O ATOM 83 NE2 GLN A 6 -10.281 -1.364 5.104 1.00 0.00 N ATOM 0 H GLN A 6 -8.137 3.493 4.711 1.00 0.00 H new ATOM 0 HA GLN A 6 -7.570 0.653 4.643 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -9.563 1.258 5.727 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -9.844 2.630 4.673 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -11.436 1.401 3.613 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -10.159 0.384 2.976 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -9.304 -1.326 4.812 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -10.614 -2.145 5.669 1.00 0.00 H new ATOM 92 N LEU A 7 -8.599 1.852 1.736 1.00 0.00 N ATOM 93 CA LEU A 7 -8.585 1.523 0.257 1.00 0.00 C ATOM 94 C LEU A 7 -7.141 1.316 -0.232 1.00 0.00 C ATOM 95 O LEU A 7 -6.884 0.433 -1.028 1.00 0.00 O ATOM 96 CB LEU A 7 -9.211 2.727 -0.463 1.00 0.00 C ATOM 97 CG LEU A 7 -10.732 2.549 -0.552 1.00 0.00 C ATOM 98 CD1 LEU A 7 -11.396 3.290 0.604 1.00 0.00 C ATOM 99 CD2 LEU A 7 -11.235 3.114 -1.884 1.00 0.00 C ATOM 0 H LEU A 7 -9.033 2.745 1.970 1.00 0.00 H new ATOM 0 HA LEU A 7 -9.138 0.605 0.056 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -8.974 3.646 0.073 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -8.788 2.824 -1.463 1.00 0.00 H new ATOM 0 HG LEU A 7 -10.981 1.489 -0.493 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -12.477 3.165 0.543 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -11.037 2.885 1.550 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -11.149 4.350 0.546 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -12.316 2.988 -1.948 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -10.989 4.174 -1.946 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -10.758 2.583 -2.708 1.00 0.00 H new ATOM 111 N MET A 8 -6.203 2.114 0.265 1.00 0.00 N ATOM 112 CA MET A 8 -4.749 1.961 -0.140 1.00 0.00 C ATOM 113 C MET A 8 -4.233 0.582 0.305 1.00 0.00 C ATOM 114 O MET A 8 -3.555 -0.095 -0.447 1.00 0.00 O ATOM 115 CB MET A 8 -3.952 3.071 0.580 1.00 0.00 C ATOM 116 CG MET A 8 -4.518 4.458 0.253 1.00 0.00 C ATOM 117 SD MET A 8 -4.431 4.764 -1.533 1.00 0.00 S ATOM 118 CE MET A 8 -6.207 4.670 -1.876 1.00 0.00 C ATOM 0 H MET A 8 -6.382 2.864 0.933 1.00 0.00 H new ATOM 0 HA MET A 8 -4.636 2.042 -1.221 1.00 0.00 H new ATOM 0 HB2 MET A 8 -3.985 2.906 1.657 1.00 0.00 H new ATOM 0 HB3 MET A 8 -2.905 3.023 0.282 1.00 0.00 H new ATOM 0 HG2 MET A 8 -5.552 4.526 0.591 1.00 0.00 H new ATOM 0 HG3 MET A 8 -3.957 5.224 0.788 1.00 0.00 H new ATOM 0 HE1 MET A 8 -6.419 5.152 -2.830 1.00 0.00 H new ATOM 0 HE2 MET A 8 -6.514 3.625 -1.921 1.00 0.00 H new ATOM 0 HE3 MET A 8 -6.758 5.176 -1.083 1.00 0.00 H new ATOM 128 N HIS A 9 -4.575 0.167 1.519 1.00 0.00 N ATOM 129 CA HIS A 9 -4.141 -1.185 2.041 1.00 0.00 C ATOM 130 C HIS A 9 -4.762 -2.310 1.189 1.00 0.00 C ATOM 131 O HIS A 9 -4.076 -3.243 0.808 1.00 0.00 O ATOM 132 CB HIS A 9 -4.658 -1.282 3.491 1.00 0.00 C ATOM 133 CG HIS A 9 -3.830 -0.419 4.412 1.00 0.00 C ATOM 134 ND1 HIS A 9 -2.446 -0.506 4.477 1.00 0.00 N ATOM 135 CD2 HIS A 9 -4.186 0.550 5.316 1.00 0.00 C ATOM 136 CE1 HIS A 9 -2.027 0.389 5.389 1.00 0.00 C ATOM 137 NE2 HIS A 9 -3.047 1.060 5.931 1.00 0.00 N ATOM 0 H HIS A 9 -5.139 0.712 2.171 1.00 0.00 H new ATOM 0 HA HIS A 9 -3.057 -1.292 1.996 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -5.701 -0.969 3.532 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -4.623 -2.319 3.826 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -5.198 0.869 5.519 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -0.991 0.546 5.651 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -3.001 1.789 6.643 1.00 0.00 H new ATOM 145 N ASN A 10 -6.053 -2.213 0.884 1.00 0.00 N ATOM 146 CA ASN A 10 -6.745 -3.264 0.044 1.00 0.00 C ATOM 147 C ASN A 10 -6.182 -3.273 -1.392 1.00 0.00 C ATOM 148 O ASN A 10 -5.926 -4.330 -1.945 1.00 0.00 O ATOM 149 CB ASN A 10 -8.236 -2.880 0.032 1.00 0.00 C ATOM 150 CG ASN A 10 -8.923 -3.429 1.289 1.00 0.00 C ATOM 151 OD1 ASN A 10 -9.372 -4.558 1.302 1.00 0.00 O ATOM 152 ND2 ASN A 10 -9.028 -2.677 2.353 1.00 0.00 N ATOM 0 H ASN A 10 -6.655 -1.446 1.184 1.00 0.00 H new ATOM 0 HA ASN A 10 -6.590 -4.263 0.452 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -8.342 -1.796 -0.007 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -8.717 -3.280 -0.861 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -9.485 -3.039 3.190 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -8.652 -1.729 2.346 1.00 0.00 H new ATOM 159 N LEU A 11 -5.967 -2.103 -1.982 1.00 0.00 N ATOM 160 CA LEU A 11 -5.396 -2.029 -3.377 1.00 0.00 C ATOM 161 C LEU A 11 -3.841 -2.021 -3.360 1.00 0.00 C ATOM 162 O LEU A 11 -3.220 -1.755 -4.377 1.00 0.00 O ATOM 163 CB LEU A 11 -5.942 -0.714 -3.973 1.00 0.00 C ATOM 164 CG LEU A 11 -6.655 -0.997 -5.304 1.00 0.00 C ATOM 165 CD1 LEU A 11 -7.682 0.107 -5.579 1.00 0.00 C ATOM 166 CD2 LEU A 11 -5.630 -1.034 -6.446 1.00 0.00 C ATOM 0 H LEU A 11 -6.164 -1.199 -1.553 1.00 0.00 H new ATOM 0 HA LEU A 11 -5.684 -2.898 -3.968 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.634 -0.247 -3.272 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -5.125 -0.010 -4.131 1.00 0.00 H new ATOM 0 HG LEU A 11 -7.161 -1.961 -5.242 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -8.188 -0.094 -6.523 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -8.415 0.131 -4.773 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -7.174 1.070 -5.637 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -6.141 -1.235 -7.387 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -5.120 -0.073 -6.508 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -4.900 -1.820 -6.254 1.00 0.00 H new ATOM 178 N GLY A 12 -3.214 -2.326 -2.227 1.00 0.00 N ATOM 179 CA GLY A 12 -1.721 -2.357 -2.144 1.00 0.00 C ATOM 180 C GLY A 12 -1.279 -3.734 -1.626 1.00 0.00 C ATOM 181 O GLY A 12 -0.458 -3.819 -0.732 1.00 0.00 O ATOM 0 H GLY A 12 -3.691 -2.555 -1.355 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -1.285 -2.166 -3.125 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.364 -1.572 -1.478 1.00 0.00 H new ATOM 185 N LYS A 13 -1.839 -4.805 -2.176 1.00 0.00 N ATOM 186 CA LYS A 13 -1.487 -6.203 -1.721 1.00 0.00 C ATOM 187 C LYS A 13 -1.147 -7.132 -2.912 1.00 0.00 C ATOM 188 O LYS A 13 -0.260 -7.956 -2.811 1.00 0.00 O ATOM 189 CB LYS A 13 -2.746 -6.714 -1.003 1.00 0.00 C ATOM 190 CG LYS A 13 -2.800 -6.178 0.439 1.00 0.00 C ATOM 191 CD LYS A 13 -1.739 -6.861 1.317 1.00 0.00 C ATOM 192 CE LYS A 13 -2.030 -8.368 1.435 1.00 0.00 C ATOM 193 NZ LYS A 13 -1.020 -8.900 2.401 1.00 0.00 N ATOM 0 H LYS A 13 -2.529 -4.766 -2.926 1.00 0.00 H new ATOM 0 HA LYS A 13 -0.604 -6.195 -1.082 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -3.636 -6.399 -1.548 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -2.748 -7.804 -0.992 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -2.638 -5.100 0.437 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -3.791 -6.350 0.859 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -0.749 -6.708 0.888 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -1.731 -6.407 2.308 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -3.045 -8.544 1.792 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -1.943 -8.861 0.467 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -1.164 -9.922 2.526 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -0.063 -8.727 2.033 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -1.130 -8.421 3.317 1.00 0.00 H new ATOM 207 N HIS A 14 -1.871 -7.014 -4.015 1.00 0.00 N ATOM 208 CA HIS A 14 -1.652 -7.889 -5.242 1.00 0.00 C ATOM 209 C HIS A 14 -0.163 -8.128 -5.608 1.00 0.00 C ATOM 210 O HIS A 14 0.210 -9.237 -5.938 1.00 0.00 O ATOM 211 CB HIS A 14 -2.409 -7.197 -6.416 1.00 0.00 C ATOM 212 CG HIS A 14 -2.023 -5.730 -6.536 1.00 0.00 C ATOM 213 ND1 HIS A 14 -0.941 -5.306 -7.293 1.00 0.00 N ATOM 214 CD2 HIS A 14 -2.529 -4.597 -5.945 1.00 0.00 C ATOM 215 CE1 HIS A 14 -0.828 -3.977 -7.128 1.00 0.00 C ATOM 216 NE2 HIS A 14 -1.773 -3.494 -6.320 1.00 0.00 N ATOM 0 H HIS A 14 -2.623 -6.333 -4.122 1.00 0.00 H new ATOM 0 HA HIS A 14 -2.033 -8.888 -5.030 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -2.184 -7.712 -7.350 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -3.484 -7.280 -6.257 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -3.386 -4.569 -5.288 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -0.064 -3.373 -7.594 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -1.911 -2.523 -6.038 1.00 0.00 H new ATOM 224 N LEU A 15 0.634 -7.080 -5.563 1.00 0.00 N ATOM 225 CA LEU A 15 2.123 -7.085 -5.902 1.00 0.00 C ATOM 226 C LEU A 15 2.782 -8.487 -5.872 1.00 0.00 C ATOM 227 O LEU A 15 3.091 -9.032 -6.919 1.00 0.00 O ATOM 228 CB LEU A 15 2.817 -6.170 -4.856 1.00 0.00 C ATOM 229 CG LEU A 15 2.052 -4.855 -4.634 1.00 0.00 C ATOM 230 CD1 LEU A 15 1.082 -5.015 -3.462 1.00 0.00 C ATOM 231 CD2 LEU A 15 3.042 -3.737 -4.315 1.00 0.00 C ATOM 0 H LEU A 15 0.298 -6.157 -5.288 1.00 0.00 H new ATOM 0 HA LEU A 15 2.238 -6.735 -6.928 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.901 -6.703 -3.909 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.831 -5.947 -5.188 1.00 0.00 H new ATOM 0 HG LEU A 15 1.495 -4.607 -5.538 1.00 0.00 H new ATOM 0 HD11 LEU A 15 0.541 -4.081 -3.307 1.00 0.00 H new ATOM 0 HD12 LEU A 15 0.373 -5.813 -3.683 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.640 -5.265 -2.560 1.00 0.00 H new ATOM 0 HD21 LEU A 15 2.500 -2.805 -4.158 1.00 0.00 H new ATOM 0 HD22 LEU A 15 3.598 -3.990 -3.412 1.00 0.00 H new ATOM 0 HD23 LEU A 15 3.736 -3.617 -5.147 1.00 0.00 H new ATOM 243 N ASN A 16 3.010 -9.061 -4.689 1.00 0.00 N ATOM 244 CA ASN A 16 3.667 -10.414 -4.592 1.00 0.00 C ATOM 245 C ASN A 16 3.552 -10.985 -3.157 1.00 0.00 C ATOM 246 O ASN A 16 2.771 -11.888 -2.916 1.00 0.00 O ATOM 247 CB ASN A 16 5.135 -10.171 -5.009 1.00 0.00 C ATOM 248 CG ASN A 16 5.958 -11.450 -4.841 1.00 0.00 C ATOM 249 OD1 ASN A 16 5.846 -12.372 -5.625 1.00 0.00 O ATOM 250 ND2 ASN A 16 6.787 -11.539 -3.842 1.00 0.00 N ATOM 0 H ASN A 16 2.765 -8.642 -3.792 1.00 0.00 H new ATOM 0 HA ASN A 16 3.191 -11.156 -5.233 1.00 0.00 H new ATOM 0 HB2 ASN A 16 5.174 -9.840 -6.047 1.00 0.00 H new ATOM 0 HB3 ASN A 16 5.564 -9.373 -4.403 1.00 0.00 H new ATOM 0 HD21 ASN A 16 7.345 -12.384 -3.716 1.00 0.00 H new ATOM 0 HD22 ASN A 16 6.879 -10.764 -3.185 1.00 0.00 H new ATOM 257 N SER A 17 4.331 -10.465 -2.224 1.00 0.00 N ATOM 258 CA SER A 17 4.312 -10.946 -0.793 1.00 0.00 C ATOM 259 C SER A 17 5.061 -9.922 0.073 1.00 0.00 C ATOM 260 O SER A 17 4.505 -9.365 1.006 1.00 0.00 O ATOM 261 CB SER A 17 5.037 -12.305 -0.787 1.00 0.00 C ATOM 262 OG SER A 17 4.076 -13.353 -0.757 1.00 0.00 O ATOM 0 H SER A 17 4.994 -9.710 -2.400 1.00 0.00 H new ATOM 0 HA SER A 17 3.302 -11.053 -0.398 1.00 0.00 H new ATOM 0 HB2 SER A 17 5.665 -12.398 -1.673 1.00 0.00 H new ATOM 0 HB3 SER A 17 5.695 -12.375 0.079 1.00 0.00 H new ATOM 0 HG SER A 17 3.396 -13.193 -1.444 1.00 0.00 H new ATOM 268 N MET A 18 6.306 -9.641 -0.278 1.00 0.00 N ATOM 269 CA MET A 18 7.114 -8.612 0.455 1.00 0.00 C ATOM 270 C MET A 18 6.969 -7.232 -0.234 1.00 0.00 C ATOM 271 O MET A 18 7.294 -6.219 0.362 1.00 0.00 O ATOM 272 CB MET A 18 8.572 -9.098 0.386 1.00 0.00 C ATOM 273 CG MET A 18 8.852 -10.085 1.529 1.00 0.00 C ATOM 274 SD MET A 18 8.509 -11.777 0.977 1.00 0.00 S ATOM 275 CE MET A 18 10.089 -12.080 0.146 1.00 0.00 C ATOM 0 H MET A 18 6.796 -10.090 -1.052 1.00 0.00 H new ATOM 0 HA MET A 18 6.782 -8.495 1.486 1.00 0.00 H new ATOM 0 HB2 MET A 18 8.759 -9.579 -0.574 1.00 0.00 H new ATOM 0 HB3 MET A 18 9.251 -8.248 0.454 1.00 0.00 H new ATOM 0 HG2 MET A 18 9.891 -10.000 1.848 1.00 0.00 H new ATOM 0 HG3 MET A 18 8.232 -9.842 2.392 1.00 0.00 H new ATOM 0 HE1 MET A 18 9.942 -12.790 -0.668 1.00 0.00 H new ATOM 0 HE2 MET A 18 10.475 -11.143 -0.255 1.00 0.00 H new ATOM 0 HE3 MET A 18 10.803 -12.490 0.860 1.00 0.00 H new ATOM 285 N GLU A 19 6.472 -7.183 -1.481 1.00 0.00 N ATOM 286 CA GLU A 19 6.297 -5.866 -2.199 1.00 0.00 C ATOM 287 C GLU A 19 5.279 -4.991 -1.452 1.00 0.00 C ATOM 288 O GLU A 19 5.569 -3.859 -1.131 1.00 0.00 O ATOM 289 CB GLU A 19 5.779 -6.216 -3.601 1.00 0.00 C ATOM 290 CG GLU A 19 6.880 -6.897 -4.427 1.00 0.00 C ATOM 291 CD GLU A 19 6.603 -6.686 -5.921 1.00 0.00 C ATOM 292 OE1 GLU A 19 5.783 -7.410 -6.465 1.00 0.00 O ATOM 293 OE2 GLU A 19 7.213 -5.800 -6.496 1.00 0.00 O ATOM 0 H GLU A 19 6.186 -8.002 -2.017 1.00 0.00 H new ATOM 0 HA GLU A 19 7.231 -5.306 -2.250 1.00 0.00 H new ATOM 0 HB2 GLU A 19 4.915 -6.876 -3.522 1.00 0.00 H new ATOM 0 HB3 GLU A 19 5.443 -5.311 -4.107 1.00 0.00 H new ATOM 0 HG2 GLU A 19 7.854 -6.484 -4.165 1.00 0.00 H new ATOM 0 HG3 GLU A 19 6.914 -7.962 -4.199 1.00 0.00 H new ATOM 300 N ARG A 20 4.104 -5.529 -1.154 1.00 0.00 N ATOM 301 CA ARG A 20 3.048 -4.750 -0.388 1.00 0.00 C ATOM 302 C ARG A 20 3.575 -4.283 0.988 1.00 0.00 C ATOM 303 O ARG A 20 3.145 -3.257 1.485 1.00 0.00 O ATOM 304 CB ARG A 20 1.826 -5.682 -0.194 1.00 0.00 C ATOM 305 CG ARG A 20 2.230 -7.065 0.352 1.00 0.00 C ATOM 306 CD ARG A 20 2.108 -8.103 -0.771 1.00 0.00 C ATOM 307 NE ARG A 20 0.868 -8.872 -0.457 1.00 0.00 N ATOM 308 CZ ARG A 20 0.920 -10.165 -0.256 1.00 0.00 C ATOM 309 NH1 ARG A 20 1.348 -10.634 0.897 1.00 0.00 N ATOM 310 NH2 ARG A 20 0.540 -10.988 -1.207 1.00 0.00 N ATOM 0 H ARG A 20 3.829 -6.478 -1.409 1.00 0.00 H new ATOM 0 HA ARG A 20 2.776 -3.857 -0.950 1.00 0.00 H new ATOM 0 HB2 ARG A 20 1.120 -5.214 0.492 1.00 0.00 H new ATOM 0 HB3 ARG A 20 1.311 -5.806 -1.146 1.00 0.00 H new ATOM 0 HG2 ARG A 20 3.253 -7.037 0.728 1.00 0.00 H new ATOM 0 HG3 ARG A 20 1.589 -7.340 1.190 1.00 0.00 H new ATOM 0 HD2 ARG A 20 2.037 -7.622 -1.746 1.00 0.00 H new ATOM 0 HD3 ARG A 20 2.980 -8.756 -0.800 1.00 0.00 H new ATOM 0 HE ARG A 20 -0.027 -8.387 -0.398 1.00 0.00 H new ATOM 0 HH11 ARG A 20 1.639 -9.990 1.633 1.00 0.00 H new ATOM 0 HH12 ARG A 20 1.389 -11.641 1.054 1.00 0.00 H new ATOM 0 HH21 ARG A 20 0.206 -10.619 -2.097 1.00 0.00 H new ATOM 0 HH22 ARG A 20 0.579 -11.996 -1.055 1.00 0.00 H new ATOM 324 N VAL A 21 4.507 -5.020 1.593 1.00 0.00 N ATOM 325 CA VAL A 21 5.074 -4.609 2.932 1.00 0.00 C ATOM 326 C VAL A 21 5.801 -3.257 2.791 1.00 0.00 C ATOM 327 O VAL A 21 5.593 -2.368 3.597 1.00 0.00 O ATOM 328 CB VAL A 21 6.061 -5.723 3.365 1.00 0.00 C ATOM 329 CG1 VAL A 21 6.696 -5.364 4.719 1.00 0.00 C ATOM 330 CG2 VAL A 21 5.322 -7.064 3.508 1.00 0.00 C ATOM 0 H VAL A 21 4.893 -5.884 1.213 1.00 0.00 H new ATOM 0 HA VAL A 21 4.290 -4.487 3.679 1.00 0.00 H new ATOM 0 HB VAL A 21 6.835 -5.811 2.603 1.00 0.00 H new ATOM 0 HG11 VAL A 21 7.388 -6.152 5.016 1.00 0.00 H new ATOM 0 HG12 VAL A 21 7.236 -4.421 4.629 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.915 -5.264 5.472 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.027 -7.837 3.812 1.00 0.00 H new ATOM 0 HG22 VAL A 21 4.539 -6.970 4.261 1.00 0.00 H new ATOM 0 HG23 VAL A 21 4.875 -7.337 2.552 1.00 0.00 H new ATOM 340 N GLU A 22 6.630 -3.093 1.764 1.00 0.00 N ATOM 341 CA GLU A 22 7.347 -1.783 1.567 1.00 0.00 C ATOM 342 C GLU A 22 6.470 -0.774 0.785 1.00 0.00 C ATOM 343 O GLU A 22 6.657 0.413 0.905 1.00 0.00 O ATOM 344 CB GLU A 22 8.666 -2.114 0.827 1.00 0.00 C ATOM 345 CG GLU A 22 8.440 -2.299 -0.687 1.00 0.00 C ATOM 346 CD GLU A 22 9.436 -3.323 -1.242 1.00 0.00 C ATOM 347 OE1 GLU A 22 9.174 -4.508 -1.117 1.00 0.00 O ATOM 348 OE2 GLU A 22 10.445 -2.904 -1.786 1.00 0.00 O ATOM 0 H GLU A 22 6.835 -3.807 1.064 1.00 0.00 H new ATOM 0 HA GLU A 22 7.560 -1.300 2.520 1.00 0.00 H new ATOM 0 HB2 GLU A 22 9.387 -1.313 0.992 1.00 0.00 H new ATOM 0 HB3 GLU A 22 9.099 -3.023 1.244 1.00 0.00 H new ATOM 0 HG2 GLU A 22 7.419 -2.634 -0.873 1.00 0.00 H new ATOM 0 HG3 GLU A 22 8.561 -1.345 -1.201 1.00 0.00 H new ATOM 355 N TRP A 23 5.524 -1.237 -0.010 1.00 0.00 N ATOM 356 CA TRP A 23 4.649 -0.328 -0.793 1.00 0.00 C ATOM 357 C TRP A 23 3.584 0.347 0.088 1.00 0.00 C ATOM 358 O TRP A 23 3.183 1.458 -0.204 1.00 0.00 O ATOM 359 CB TRP A 23 4.035 -1.279 -1.821 1.00 0.00 C ATOM 360 CG TRP A 23 3.324 -0.533 -2.866 1.00 0.00 C ATOM 361 CD1 TRP A 23 3.822 -0.244 -4.066 1.00 0.00 C ATOM 362 CD2 TRP A 23 1.995 -0.002 -2.813 1.00 0.00 C ATOM 363 NE1 TRP A 23 2.857 0.445 -4.789 1.00 0.00 N ATOM 364 CE2 TRP A 23 1.701 0.617 -4.041 1.00 0.00 C ATOM 365 CE3 TRP A 23 1.035 -0.011 -1.808 1.00 0.00 C ATOM 366 CZ2 TRP A 23 0.463 1.218 -4.268 1.00 0.00 C ATOM 367 CZ3 TRP A 23 -0.214 0.591 -2.019 1.00 0.00 C ATOM 368 CH2 TRP A 23 -0.502 1.204 -3.251 1.00 0.00 C ATOM 0 H TRP A 23 5.327 -2.229 -0.143 1.00 0.00 H new ATOM 0 HA TRP A 23 5.181 0.510 -1.244 1.00 0.00 H new ATOM 0 HB2 TRP A 23 4.818 -1.888 -2.272 1.00 0.00 H new ATOM 0 HB3 TRP A 23 3.346 -1.963 -1.324 1.00 0.00 H new ATOM 0 HD1 TRP A 23 4.810 -0.502 -4.418 1.00 0.00 H new ATOM 0 HE1 TRP A 23 2.982 0.780 -5.744 1.00 0.00 H new ATOM 0 HE3 TRP A 23 1.252 -0.483 -0.861 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 0.250 1.689 -5.216 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -0.956 0.584 -1.234 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -1.466 1.664 -3.414 1.00 0.00 H new ATOM 379 N LEU A 24 3.136 -0.284 1.161 1.00 0.00 N ATOM 380 CA LEU A 24 2.103 0.369 2.046 1.00 0.00 C ATOM 381 C LEU A 24 2.772 1.262 3.133 1.00 0.00 C ATOM 382 O LEU A 24 2.222 1.449 4.209 1.00 0.00 O ATOM 383 CB LEU A 24 1.312 -0.795 2.679 1.00 0.00 C ATOM 384 CG LEU A 24 0.387 -1.448 1.635 1.00 0.00 C ATOM 385 CD1 LEU A 24 -0.189 -2.749 2.204 1.00 0.00 C ATOM 386 CD2 LEU A 24 -0.763 -0.494 1.282 1.00 0.00 C ATOM 0 H LEU A 24 3.438 -1.212 1.458 1.00 0.00 H new ATOM 0 HA LEU A 24 1.451 1.035 1.481 1.00 0.00 H new ATOM 0 HB2 LEU A 24 2.003 -1.538 3.077 1.00 0.00 H new ATOM 0 HB3 LEU A 24 0.721 -0.427 3.518 1.00 0.00 H new ATOM 0 HG LEU A 24 0.963 -1.664 0.735 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -0.844 -3.211 1.465 1.00 0.00 H new ATOM 0 HD12 LEU A 24 0.625 -3.432 2.445 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.759 -2.530 3.107 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.412 -0.964 0.543 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.338 -0.270 2.180 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -0.356 0.430 0.872 1.00 0.00 H new ATOM 398 N ARG A 25 3.946 1.828 2.848 1.00 0.00 N ATOM 399 CA ARG A 25 4.655 2.720 3.833 1.00 0.00 C ATOM 400 C ARG A 25 5.433 3.836 3.110 1.00 0.00 C ATOM 401 O ARG A 25 5.268 4.999 3.446 1.00 0.00 O ATOM 402 CB ARG A 25 5.627 1.856 4.670 1.00 0.00 C ATOM 403 CG ARG A 25 6.214 0.680 3.879 1.00 0.00 C ATOM 404 CD ARG A 25 7.742 0.796 3.833 1.00 0.00 C ATOM 405 NE ARG A 25 8.227 -0.323 4.686 1.00 0.00 N ATOM 406 CZ ARG A 25 9.278 -1.031 4.327 1.00 0.00 C ATOM 407 NH1 ARG A 25 10.418 -0.433 4.045 1.00 0.00 N ATOM 408 NH2 ARG A 25 9.183 -2.340 4.242 1.00 0.00 N ATOM 0 H ARG A 25 4.439 1.702 1.964 1.00 0.00 H new ATOM 0 HA ARG A 25 3.918 3.194 4.481 1.00 0.00 H new ATOM 0 HB2 ARG A 25 6.440 2.483 5.035 1.00 0.00 H new ATOM 0 HB3 ARG A 25 5.102 1.473 5.545 1.00 0.00 H new ATOM 0 HG2 ARG A 25 5.926 -0.263 4.344 1.00 0.00 H new ATOM 0 HG3 ARG A 25 5.810 0.673 2.867 1.00 0.00 H new ATOM 0 HD2 ARG A 25 8.116 0.708 2.813 1.00 0.00 H new ATOM 0 HD3 ARG A 25 8.078 1.760 4.214 1.00 0.00 H new ATOM 0 HE ARG A 25 7.742 -0.543 5.556 1.00 0.00 H new ATOM 0 HH11 ARG A 25 10.489 0.583 4.104 1.00 0.00 H new ATOM 0 HH12 ARG A 25 11.229 -0.986 3.767 1.00 0.00 H new ATOM 0 HH21 ARG A 25 8.299 -2.802 4.454 1.00 0.00 H new ATOM 0 HH22 ARG A 25 9.994 -2.893 3.964 1.00 0.00 H new ATOM 422 N LYS A 26 6.276 3.509 2.124 1.00 0.00 N ATOM 423 CA LYS A 26 7.049 4.604 1.411 1.00 0.00 C ATOM 424 C LYS A 26 6.262 5.237 0.239 1.00 0.00 C ATOM 425 O LYS A 26 6.672 6.267 -0.267 1.00 0.00 O ATOM 426 CB LYS A 26 8.448 4.056 0.978 1.00 0.00 C ATOM 427 CG LYS A 26 8.397 2.715 0.227 1.00 0.00 C ATOM 428 CD LYS A 26 7.331 2.761 -0.858 1.00 0.00 C ATOM 429 CE LYS A 26 7.563 1.647 -1.888 1.00 0.00 C ATOM 430 NZ LYS A 26 6.530 1.859 -2.951 1.00 0.00 N ATOM 0 H LYS A 26 6.454 2.560 1.795 1.00 0.00 H new ATOM 0 HA LYS A 26 7.202 5.425 2.111 1.00 0.00 H new ATOM 0 HB2 LYS A 26 8.935 4.796 0.343 1.00 0.00 H new ATOM 0 HB3 LYS A 26 9.070 3.939 1.865 1.00 0.00 H new ATOM 0 HG2 LYS A 26 9.369 2.501 -0.217 1.00 0.00 H new ATOM 0 HG3 LYS A 26 8.181 1.907 0.925 1.00 0.00 H new ATOM 0 HD2 LYS A 26 6.343 2.650 -0.410 1.00 0.00 H new ATOM 0 HD3 LYS A 26 7.350 3.732 -1.353 1.00 0.00 H new ATOM 0 HE2 LYS A 26 8.569 1.701 -2.303 1.00 0.00 H new ATOM 0 HE3 LYS A 26 7.459 0.663 -1.431 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 6.070 0.953 -3.174 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 5.817 2.535 -2.612 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 6.985 2.236 -3.807 1.00 0.00 H new ATOM 444 N LYS A 27 5.140 4.655 -0.187 1.00 0.00 N ATOM 445 CA LYS A 27 4.335 5.254 -1.309 1.00 0.00 C ATOM 446 C LYS A 27 3.842 6.649 -0.931 1.00 0.00 C ATOM 447 O LYS A 27 4.106 7.612 -1.631 1.00 0.00 O ATOM 448 CB LYS A 27 3.134 4.322 -1.499 1.00 0.00 C ATOM 449 CG LYS A 27 3.285 3.596 -2.819 1.00 0.00 C ATOM 450 CD LYS A 27 2.149 3.989 -3.780 1.00 0.00 C ATOM 451 CE LYS A 27 2.150 5.514 -4.034 1.00 0.00 C ATOM 452 NZ LYS A 27 3.274 5.781 -4.988 1.00 0.00 N ATOM 0 H LYS A 27 4.757 3.793 0.200 1.00 0.00 H new ATOM 0 HA LYS A 27 4.932 5.351 -2.216 1.00 0.00 H new ATOM 0 HB2 LYS A 27 3.078 3.606 -0.679 1.00 0.00 H new ATOM 0 HB3 LYS A 27 2.206 4.894 -1.487 1.00 0.00 H new ATOM 0 HG2 LYS A 27 4.249 3.838 -3.267 1.00 0.00 H new ATOM 0 HG3 LYS A 27 3.273 2.519 -2.652 1.00 0.00 H new ATOM 0 HD2 LYS A 27 2.265 3.458 -4.725 1.00 0.00 H new ATOM 0 HD3 LYS A 27 1.190 3.686 -3.360 1.00 0.00 H new ATOM 0 HE2 LYS A 27 1.198 5.839 -4.454 1.00 0.00 H new ATOM 0 HE3 LYS A 27 2.291 6.063 -3.103 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 3.875 6.542 -4.612 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 3.842 4.918 -5.106 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 2.886 6.069 -5.909 1.00 0.00 H new ATOM 466 N LEU A 28 3.127 6.747 0.175 1.00 0.00 N ATOM 467 CA LEU A 28 2.595 8.072 0.641 1.00 0.00 C ATOM 468 C LEU A 28 3.741 9.083 0.910 1.00 0.00 C ATOM 469 O LEU A 28 3.538 10.281 0.807 1.00 0.00 O ATOM 470 CB LEU A 28 1.786 7.791 1.931 1.00 0.00 C ATOM 471 CG LEU A 28 2.683 7.187 3.039 1.00 0.00 C ATOM 472 CD1 LEU A 28 2.910 8.219 4.149 1.00 0.00 C ATOM 473 CD2 LEU A 28 2.008 5.943 3.630 1.00 0.00 C ATOM 0 H LEU A 28 2.890 5.958 0.776 1.00 0.00 H new ATOM 0 HA LEU A 28 1.967 8.526 -0.126 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.336 8.717 2.289 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.969 7.105 1.708 1.00 0.00 H new ATOM 0 HG LEU A 28 3.643 6.909 2.605 1.00 0.00 H new ATOM 0 HD11 LEU A 28 3.542 7.786 4.925 1.00 0.00 H new ATOM 0 HD12 LEU A 28 3.399 9.100 3.732 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.951 8.506 4.581 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.642 5.521 4.409 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.044 6.220 4.057 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.857 5.203 2.844 1.00 0.00 H new ATOM 485 N GLN A 29 4.939 8.603 1.237 1.00 0.00 N ATOM 486 CA GLN A 29 6.102 9.521 1.494 1.00 0.00 C ATOM 487 C GLN A 29 6.706 9.990 0.156 1.00 0.00 C ATOM 488 O GLN A 29 6.909 11.177 -0.031 1.00 0.00 O ATOM 489 CB GLN A 29 7.128 8.692 2.286 1.00 0.00 C ATOM 490 CG GLN A 29 6.639 8.484 3.726 1.00 0.00 C ATOM 491 CD GLN A 29 7.707 7.729 4.527 1.00 0.00 C ATOM 492 OE1 GLN A 29 8.607 8.333 5.077 1.00 0.00 O ATOM 493 NE2 GLN A 29 7.649 6.425 4.620 1.00 0.00 N ATOM 0 H GLN A 29 5.151 7.610 1.335 1.00 0.00 H new ATOM 0 HA GLN A 29 5.801 10.411 2.046 1.00 0.00 H new ATOM 0 HB2 GLN A 29 7.279 7.727 1.802 1.00 0.00 H new ATOM 0 HB3 GLN A 29 8.092 9.200 2.291 1.00 0.00 H new ATOM 0 HG2 GLN A 29 6.432 9.447 4.193 1.00 0.00 H new ATOM 0 HG3 GLN A 29 5.705 7.922 3.726 1.00 0.00 H new ATOM 0 HE21 GLN A 29 6.896 5.914 4.160 1.00 0.00 H new ATOM 0 HE22 GLN A 29 8.357 5.920 5.152 1.00 0.00 H new ATOM 502 N ASP A 30 6.975 9.049 -0.767 1.00 0.00 N ATOM 503 CA ASP A 30 7.568 9.350 -2.138 1.00 0.00 C ATOM 504 C ASP A 30 8.638 10.485 -2.101 1.00 0.00 C ATOM 505 O ASP A 30 9.367 10.609 -1.126 1.00 0.00 O ATOM 506 CB ASP A 30 6.355 9.659 -3.071 1.00 0.00 C ATOM 507 CG ASP A 30 5.507 10.847 -2.572 1.00 0.00 C ATOM 508 OD1 ASP A 30 5.901 11.979 -2.798 1.00 0.00 O ATOM 509 OD2 ASP A 30 4.468 10.598 -1.983 1.00 0.00 O ATOM 0 H ASP A 30 6.799 8.056 -0.612 1.00 0.00 H new ATOM 0 HA ASP A 30 8.130 8.498 -2.520 1.00 0.00 H new ATOM 0 HB2 ASP A 30 6.720 9.875 -4.075 1.00 0.00 H new ATOM 0 HB3 ASP A 30 5.724 8.773 -3.145 1.00 0.00 H new ATOM 514 N VAL A 31 8.751 11.299 -3.145 1.00 0.00 N ATOM 515 CA VAL A 31 9.773 12.409 -3.149 1.00 0.00 C ATOM 516 C VAL A 31 9.260 13.589 -2.291 1.00 0.00 C ATOM 517 O VAL A 31 9.974 13.981 -1.386 1.00 0.00 O ATOM 518 CB VAL A 31 9.957 12.820 -4.634 1.00 0.00 C ATOM 519 CG1 VAL A 31 10.893 14.034 -4.737 1.00 0.00 C ATOM 520 CG2 VAL A 31 10.571 11.654 -5.425 1.00 0.00 C ATOM 521 OXT VAL A 31 8.163 14.071 -2.547 1.00 0.00 O ATOM 0 H VAL A 31 8.180 11.239 -3.988 1.00 0.00 H new ATOM 0 HA VAL A 31 10.726 12.096 -2.722 1.00 0.00 H new ATOM 0 HB VAL A 31 8.981 13.076 -5.046 1.00 0.00 H new ATOM 0 HG11 VAL A 31 11.014 14.312 -5.784 1.00 0.00 H new ATOM 0 HG12 VAL A 31 10.465 14.871 -4.186 1.00 0.00 H new ATOM 0 HG13 VAL A 31 11.865 13.781 -4.314 1.00 0.00 H new ATOM 0 HG21 VAL A 31 10.698 11.948 -6.467 1.00 0.00 H new ATOM 0 HG22 VAL A 31 11.541 11.397 -5.000 1.00 0.00 H new ATOM 0 HG23 VAL A 31 9.910 10.789 -5.370 1.00 0.00 H new TER 531 VAL A 31