USER MOD reduce.3.24.130724 H: found=0, std=0, add=272, rem=0, adj=6 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= -0.0211 X(o=-0.18,f=0.022) USER MOD Set 1.2: A 10 ASN : amide:sc= -0.163 X(o=-0.18,f=0.022) 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 8 MET CE :methyl 173:sc= 0 (180deg=-0.00266) USER MOD Single : A 9 HIS : no HD1:sc= -0.217 K(o=-0.22,f=-1.4) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 HIS : no HD1:sc= -0.556 K(o=-0.56,f=-1.7) USER MOD Single : A 16 ASN : amide:sc= -0.189 X(o=-0.19,f=0) USER MOD Single : A 17 SER OG : rot 40:sc= 0.5 USER MOD Single : A 18 MET CE :methyl 178:sc= -0.291 (180deg=-0.294) USER MOD Single : A 26 LYS NZ :NH3+ 176:sc= -1.17 (180deg=-1.3) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= 0.508 K(o=0.51,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -14.061 4.369 -2.141 1.00 0.00 N ATOM 2 CA SER A 1 -14.194 2.877 -2.002 1.00 0.00 C ATOM 3 C SER A 1 -14.259 2.467 -0.516 1.00 0.00 C ATOM 4 O SER A 1 -15.196 1.804 -0.102 1.00 0.00 O ATOM 5 CB SER A 1 -12.948 2.275 -2.674 1.00 0.00 C ATOM 6 OG SER A 1 -13.054 2.419 -4.086 1.00 0.00 O ATOM 0 H1 SER A 1 -14.019 4.621 -3.149 1.00 0.00 H new ATOM 0 H2 SER A 1 -14.881 4.833 -1.702 1.00 0.00 H new ATOM 0 H3 SER A 1 -13.190 4.685 -1.669 1.00 0.00 H new ATOM 0 HA SER A 1 -15.112 2.518 -2.467 1.00 0.00 H new ATOM 0 HB2 SER A 1 -12.049 2.776 -2.313 1.00 0.00 H new ATOM 0 HB3 SER A 1 -12.853 1.221 -2.411 1.00 0.00 H new ATOM 0 HG SER A 1 -12.260 2.037 -4.514 1.00 0.00 H new ATOM 14 N VAL A 2 -13.271 2.855 0.279 1.00 0.00 N ATOM 15 CA VAL A 2 -13.253 2.496 1.743 1.00 0.00 C ATOM 16 C VAL A 2 -12.864 3.744 2.583 1.00 0.00 C ATOM 17 O VAL A 2 -13.694 4.623 2.751 1.00 0.00 O ATOM 18 CB VAL A 2 -12.258 1.305 1.907 1.00 0.00 C ATOM 19 CG1 VAL A 2 -12.987 -0.016 1.639 1.00 0.00 C ATOM 20 CG2 VAL A 2 -11.059 1.416 0.943 1.00 0.00 C ATOM 0 H VAL A 2 -12.473 3.409 -0.031 1.00 0.00 H new ATOM 0 HA VAL A 2 -14.232 2.185 2.107 1.00 0.00 H new ATOM 0 HB VAL A 2 -11.879 1.335 2.928 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -12.290 -0.846 1.754 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -13.807 -0.130 2.348 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -13.383 -0.013 0.624 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -10.393 0.566 1.092 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -11.419 1.419 -0.086 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -10.517 2.341 1.141 1.00 0.00 H new ATOM 30 N SER A 3 -11.637 3.852 3.103 1.00 0.00 N ATOM 31 CA SER A 3 -11.249 5.059 3.907 1.00 0.00 C ATOM 32 C SER A 3 -9.935 5.650 3.370 1.00 0.00 C ATOM 33 O SER A 3 -9.291 5.062 2.520 1.00 0.00 O ATOM 34 CB SER A 3 -11.059 4.546 5.341 1.00 0.00 C ATOM 35 OG SER A 3 -12.322 4.178 5.885 1.00 0.00 O ATOM 0 H SER A 3 -10.902 3.152 2.998 1.00 0.00 H new ATOM 0 HA SER A 3 -12.001 5.846 3.855 1.00 0.00 H new ATOM 0 HB2 SER A 3 -10.385 3.689 5.346 1.00 0.00 H new ATOM 0 HB3 SER A 3 -10.597 5.318 5.956 1.00 0.00 H new ATOM 0 HG SER A 3 -12.201 3.849 6.800 1.00 0.00 H new ATOM 41 N GLU A 4 -9.517 6.796 3.883 1.00 0.00 N ATOM 42 CA GLU A 4 -8.211 7.418 3.424 1.00 0.00 C ATOM 43 C GLU A 4 -7.023 6.462 3.707 1.00 0.00 C ATOM 44 O GLU A 4 -6.009 6.518 3.034 1.00 0.00 O ATOM 45 CB GLU A 4 -8.057 8.720 4.233 1.00 0.00 C ATOM 46 CG GLU A 4 -8.703 9.892 3.473 1.00 0.00 C ATOM 47 CD GLU A 4 -10.225 9.889 3.688 1.00 0.00 C ATOM 48 OE1 GLU A 4 -10.663 10.409 4.702 1.00 0.00 O ATOM 49 OE2 GLU A 4 -10.925 9.366 2.834 1.00 0.00 O ATOM 0 H GLU A 4 -10.018 7.327 4.595 1.00 0.00 H new ATOM 0 HA GLU A 4 -8.217 7.610 2.351 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -8.525 8.608 5.211 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -7.001 8.927 4.407 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -8.281 10.836 3.819 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -8.478 9.813 2.409 1.00 0.00 H new ATOM 56 N ILE A 5 -7.165 5.583 4.692 1.00 0.00 N ATOM 57 CA ILE A 5 -6.088 4.598 5.048 1.00 0.00 C ATOM 58 C ILE A 5 -6.405 3.229 4.416 1.00 0.00 C ATOM 59 O ILE A 5 -5.559 2.631 3.774 1.00 0.00 O ATOM 60 CB ILE A 5 -6.155 4.495 6.586 1.00 0.00 C ATOM 61 CG1 ILE A 5 -5.814 5.854 7.233 1.00 0.00 C ATOM 62 CG2 ILE A 5 -5.164 3.433 7.092 1.00 0.00 C ATOM 63 CD1 ILE A 5 -7.080 6.480 7.831 1.00 0.00 C ATOM 0 H ILE A 5 -8.002 5.513 5.270 1.00 0.00 H new ATOM 0 HA ILE A 5 -5.104 4.903 4.692 1.00 0.00 H new ATOM 0 HB ILE A 5 -7.169 4.208 6.864 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -5.063 5.718 8.011 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -5.384 6.523 6.488 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -5.221 3.370 8.179 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -5.416 2.465 6.659 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -4.152 3.710 6.797 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -6.832 7.439 8.286 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -7.818 6.632 7.043 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -7.492 5.814 8.590 1.00 0.00 H new ATOM 75 N GLN A 6 -7.622 2.737 4.621 1.00 0.00 N ATOM 76 CA GLN A 6 -8.042 1.406 4.073 1.00 0.00 C ATOM 77 C GLN A 6 -7.935 1.369 2.530 1.00 0.00 C ATOM 78 O GLN A 6 -7.592 0.341 1.979 1.00 0.00 O ATOM 79 CB GLN A 6 -9.490 1.239 4.570 1.00 0.00 C ATOM 80 CG GLN A 6 -10.120 -0.034 4.017 1.00 0.00 C ATOM 81 CD GLN A 6 -9.440 -1.276 4.614 1.00 0.00 C ATOM 82 OE1 GLN A 6 -8.484 -1.784 4.058 1.00 0.00 O ATOM 83 NE2 GLN A 6 -9.891 -1.789 5.729 1.00 0.00 N ATOM 0 H GLN A 6 -8.346 3.218 5.155 1.00 0.00 H new ATOM 0 HA GLN A 6 -7.403 0.589 4.407 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -9.502 1.210 5.660 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -10.083 2.102 4.267 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -11.185 -0.049 4.248 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -10.029 -0.049 2.931 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -10.692 -1.366 6.198 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -9.442 -2.612 6.130 1.00 0.00 H new ATOM 92 N LEU A 7 -8.190 2.477 1.838 1.00 0.00 N ATOM 93 CA LEU A 7 -8.057 2.493 0.330 1.00 0.00 C ATOM 94 C LEU A 7 -6.590 2.233 -0.074 1.00 0.00 C ATOM 95 O LEU A 7 -6.336 1.560 -1.060 1.00 0.00 O ATOM 96 CB LEU A 7 -8.516 3.887 -0.130 1.00 0.00 C ATOM 97 CG LEU A 7 -8.884 3.853 -1.622 1.00 0.00 C ATOM 98 CD1 LEU A 7 -10.170 4.655 -1.852 1.00 0.00 C ATOM 99 CD2 LEU A 7 -7.746 4.465 -2.449 1.00 0.00 C ATOM 0 H LEU A 7 -8.482 3.362 2.253 1.00 0.00 H new ATOM 0 HA LEU A 7 -8.661 1.714 -0.136 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -9.376 4.208 0.458 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -7.723 4.615 0.041 1.00 0.00 H new ATOM 0 HG LEU A 7 -9.040 2.819 -1.930 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -10.430 4.630 -2.910 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -10.981 4.218 -1.269 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -10.015 5.688 -1.541 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -8.010 4.439 -3.506 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -7.586 5.498 -2.140 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -6.832 3.893 -2.289 1.00 0.00 H new ATOM 111 N MET A 8 -5.629 2.724 0.711 1.00 0.00 N ATOM 112 CA MET A 8 -4.167 2.464 0.410 1.00 0.00 C ATOM 113 C MET A 8 -3.902 0.955 0.535 1.00 0.00 C ATOM 114 O MET A 8 -3.220 0.373 -0.288 1.00 0.00 O ATOM 115 CB MET A 8 -3.341 3.224 1.470 1.00 0.00 C ATOM 116 CG MET A 8 -3.698 4.712 1.469 1.00 0.00 C ATOM 117 SD MET A 8 -2.491 5.625 2.464 1.00 0.00 S ATOM 118 CE MET A 8 -2.851 7.273 1.808 1.00 0.00 C ATOM 0 H MET A 8 -5.799 3.290 1.542 1.00 0.00 H new ATOM 0 HA MET A 8 -3.900 2.794 -0.594 1.00 0.00 H new ATOM 0 HB2 MET A 8 -3.529 2.801 2.457 1.00 0.00 H new ATOM 0 HB3 MET A 8 -2.277 3.100 1.267 1.00 0.00 H new ATOM 0 HG2 MET A 8 -3.707 5.094 0.448 1.00 0.00 H new ATOM 0 HG3 MET A 8 -4.701 4.856 1.872 1.00 0.00 H new ATOM 0 HE1 MET A 8 -2.298 8.020 2.378 1.00 0.00 H new ATOM 0 HE2 MET A 8 -2.552 7.321 0.761 1.00 0.00 H new ATOM 0 HE3 MET A 8 -3.920 7.472 1.890 1.00 0.00 H new ATOM 128 N HIS A 9 -4.473 0.328 1.558 1.00 0.00 N ATOM 129 CA HIS A 9 -4.312 -1.160 1.766 1.00 0.00 C ATOM 130 C HIS A 9 -5.055 -1.928 0.652 1.00 0.00 C ATOM 131 O HIS A 9 -4.544 -2.908 0.137 1.00 0.00 O ATOM 132 CB HIS A 9 -4.939 -1.480 3.140 1.00 0.00 C ATOM 133 CG HIS A 9 -4.194 -0.765 4.244 1.00 0.00 C ATOM 134 ND1 HIS A 9 -2.820 -0.867 4.406 1.00 0.00 N ATOM 135 CD2 HIS A 9 -4.624 0.077 5.239 1.00 0.00 C ATOM 136 CE1 HIS A 9 -2.477 -0.105 5.459 1.00 0.00 C ATOM 137 NE2 HIS A 9 -3.540 0.494 6.004 1.00 0.00 N ATOM 0 H HIS A 9 -5.048 0.792 2.261 1.00 0.00 H new ATOM 0 HA HIS A 9 -3.263 -1.455 1.734 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -5.987 -1.179 3.147 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -4.915 -2.556 3.315 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -5.650 0.371 5.403 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -1.466 0.009 5.820 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -3.553 1.122 6.808 1.00 0.00 H new ATOM 145 N ASN A 10 -6.248 -1.469 0.270 1.00 0.00 N ATOM 146 CA ASN A 10 -7.044 -2.140 -0.830 1.00 0.00 C ATOM 147 C ASN A 10 -6.230 -2.152 -2.139 1.00 0.00 C ATOM 148 O ASN A 10 -6.122 -3.178 -2.790 1.00 0.00 O ATOM 149 CB ASN A 10 -8.325 -1.298 -1.000 1.00 0.00 C ATOM 150 CG ASN A 10 -9.468 -1.907 -0.175 1.00 0.00 C ATOM 151 OD1 ASN A 10 -10.365 -2.516 -0.722 1.00 0.00 O ATOM 152 ND2 ASN A 10 -9.479 -1.767 1.126 1.00 0.00 N ATOM 0 H ASN A 10 -6.702 -0.653 0.680 1.00 0.00 H new ATOM 0 HA ASN A 10 -7.279 -3.175 -0.584 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -8.141 -0.272 -0.680 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -8.607 -1.258 -2.052 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -10.239 -2.169 1.676 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -8.728 -1.256 1.590 1.00 0.00 H new ATOM 159 N LEU A 11 -5.630 -1.024 -2.498 1.00 0.00 N ATOM 160 CA LEU A 11 -4.781 -0.956 -3.741 1.00 0.00 C ATOM 161 C LEU A 11 -3.275 -1.090 -3.382 1.00 0.00 C ATOM 162 O LEU A 11 -2.414 -0.639 -4.124 1.00 0.00 O ATOM 163 CB LEU A 11 -5.082 0.426 -4.355 1.00 0.00 C ATOM 164 CG LEU A 11 -5.495 0.269 -5.826 1.00 0.00 C ATOM 165 CD1 LEU A 11 -6.218 1.537 -6.292 1.00 0.00 C ATOM 166 CD2 LEU A 11 -4.251 0.042 -6.697 1.00 0.00 C ATOM 0 H LEU A 11 -5.695 -0.149 -1.979 1.00 0.00 H new ATOM 0 HA LEU A 11 -5.004 -1.765 -4.437 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -5.879 0.916 -3.795 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -4.202 1.065 -4.282 1.00 0.00 H new ATOM 0 HG LEU A 11 -6.161 -0.589 -5.921 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -6.511 1.426 -7.336 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -7.106 1.695 -5.680 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -5.551 2.394 -6.192 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -4.552 -0.069 -7.739 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -3.579 0.895 -6.602 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -3.738 -0.862 -6.370 1.00 0.00 H new ATOM 178 N GLY A 12 -2.958 -1.714 -2.253 1.00 0.00 N ATOM 179 CA GLY A 12 -1.534 -1.893 -1.829 1.00 0.00 C ATOM 180 C GLY A 12 -1.333 -3.306 -1.252 1.00 0.00 C ATOM 181 O GLY A 12 -0.666 -3.467 -0.248 1.00 0.00 O ATOM 0 H GLY A 12 -3.643 -2.107 -1.608 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -0.870 -1.740 -2.680 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.271 -1.145 -1.081 1.00 0.00 H new ATOM 185 N LYS A 13 -1.914 -4.323 -1.879 1.00 0.00 N ATOM 186 CA LYS A 13 -1.776 -5.745 -1.376 1.00 0.00 C ATOM 187 C LYS A 13 -1.494 -6.734 -2.534 1.00 0.00 C ATOM 188 O LYS A 13 -0.693 -7.636 -2.387 1.00 0.00 O ATOM 189 CB LYS A 13 -3.122 -6.064 -0.707 1.00 0.00 C ATOM 190 CG LYS A 13 -3.045 -5.740 0.796 1.00 0.00 C ATOM 191 CD LYS A 13 -3.371 -6.991 1.623 1.00 0.00 C ATOM 192 CE LYS A 13 -2.139 -7.907 1.696 1.00 0.00 C ATOM 193 NZ LYS A 13 -2.351 -8.783 2.889 1.00 0.00 N ATOM 0 H LYS A 13 -2.480 -4.226 -2.722 1.00 0.00 H new ATOM 0 HA LYS A 13 -0.937 -5.844 -0.687 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -3.918 -5.483 -1.174 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -3.370 -7.116 -0.850 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -2.048 -5.378 1.047 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -3.745 -4.941 1.040 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -3.680 -6.703 2.628 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -4.207 -7.527 1.173 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -2.039 -8.501 0.788 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -1.224 -7.324 1.797 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -1.544 -9.431 2.992 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -2.433 -8.194 3.742 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -3.224 -9.335 2.764 1.00 0.00 H new ATOM 207 N HIS A 14 -2.166 -6.571 -3.665 1.00 0.00 N ATOM 208 CA HIS A 14 -1.990 -7.487 -4.873 1.00 0.00 C ATOM 209 C HIS A 14 -0.516 -7.859 -5.188 1.00 0.00 C ATOM 210 O HIS A 14 -0.224 -9.010 -5.447 1.00 0.00 O ATOM 211 CB HIS A 14 -2.651 -6.756 -6.084 1.00 0.00 C ATOM 212 CG HIS A 14 -2.190 -5.307 -6.193 1.00 0.00 C ATOM 213 ND1 HIS A 14 -1.074 -4.934 -6.927 1.00 0.00 N ATOM 214 CD2 HIS A 14 -2.661 -4.147 -5.620 1.00 0.00 C ATOM 215 CE1 HIS A 14 -0.909 -3.609 -6.770 1.00 0.00 C ATOM 216 NE2 HIS A 14 -1.851 -3.080 -5.986 1.00 0.00 N ATOM 0 H HIS A 14 -2.846 -5.825 -3.810 1.00 0.00 H new ATOM 0 HA HIS A 14 -2.464 -8.444 -4.657 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -2.407 -7.285 -7.005 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -3.735 -6.785 -5.978 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -3.530 -4.077 -4.982 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -0.110 -3.041 -7.224 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -1.954 -2.102 -5.714 1.00 0.00 H new ATOM 224 N LEU A 15 0.357 -6.874 -5.180 1.00 0.00 N ATOM 225 CA LEU A 15 1.850 -7.007 -5.480 1.00 0.00 C ATOM 226 C LEU A 15 2.400 -8.453 -5.385 1.00 0.00 C ATOM 227 O LEU A 15 2.680 -9.061 -6.406 1.00 0.00 O ATOM 228 CB LEU A 15 2.593 -6.106 -4.452 1.00 0.00 C ATOM 229 CG LEU A 15 1.907 -4.740 -4.276 1.00 0.00 C ATOM 230 CD1 LEU A 15 0.903 -4.820 -3.126 1.00 0.00 C ATOM 231 CD2 LEU A 15 2.953 -3.677 -3.953 1.00 0.00 C ATOM 0 H LEU A 15 0.086 -5.915 -4.964 1.00 0.00 H new ATOM 0 HA LEU A 15 2.013 -6.706 -6.515 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.637 -6.616 -3.489 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.621 -5.955 -4.780 1.00 0.00 H new ATOM 0 HG LEU A 15 1.391 -4.475 -5.199 1.00 0.00 H new ATOM 0 HD11 LEU A 15 0.416 -3.853 -3.000 1.00 0.00 H new ATOM 0 HD12 LEU A 15 0.152 -5.578 -3.350 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.424 -5.087 -2.206 1.00 0.00 H new ATOM 0 HD21 LEU A 15 2.464 -2.711 -3.829 1.00 0.00 H new ATOM 0 HD22 LEU A 15 3.469 -3.943 -3.031 1.00 0.00 H new ATOM 0 HD23 LEU A 15 3.674 -3.617 -4.768 1.00 0.00 H new ATOM 243 N ASN A 16 2.568 -8.997 -4.178 1.00 0.00 N ATOM 244 CA ASN A 16 3.121 -10.393 -4.022 1.00 0.00 C ATOM 245 C ASN A 16 2.951 -10.904 -2.567 1.00 0.00 C ATOM 246 O ASN A 16 2.070 -11.698 -2.294 1.00 0.00 O ATOM 247 CB ASN A 16 4.610 -10.273 -4.430 1.00 0.00 C ATOM 248 CG ASN A 16 5.319 -11.620 -4.258 1.00 0.00 C ATOM 249 OD1 ASN A 16 5.133 -12.526 -5.046 1.00 0.00 O ATOM 250 ND2 ASN A 16 6.128 -11.787 -3.251 1.00 0.00 N ATOM 0 H ASN A 16 2.343 -8.528 -3.301 1.00 0.00 H new ATOM 0 HA ASN A 16 2.595 -11.121 -4.640 1.00 0.00 H new ATOM 0 HB2 ASN A 16 4.685 -9.945 -5.467 1.00 0.00 H new ATOM 0 HB3 ASN A 16 5.101 -9.515 -3.820 1.00 0.00 H new ATOM 0 HD21 ASN A 16 6.606 -12.679 -3.123 1.00 0.00 H new ATOM 0 HD22 ASN A 16 6.283 -11.026 -2.590 1.00 0.00 H new ATOM 257 N SER A 17 3.795 -10.453 -1.653 1.00 0.00 N ATOM 258 CA SER A 17 3.735 -10.882 -0.205 1.00 0.00 C ATOM 259 C SER A 17 4.520 -9.857 0.630 1.00 0.00 C ATOM 260 O SER A 17 3.984 -9.244 1.538 1.00 0.00 O ATOM 261 CB SER A 17 4.401 -12.267 -0.142 1.00 0.00 C ATOM 262 OG SER A 17 3.406 -13.277 -0.259 1.00 0.00 O ATOM 0 H SER A 17 4.542 -9.789 -1.857 1.00 0.00 H new ATOM 0 HA SER A 17 2.717 -10.934 0.182 1.00 0.00 H new ATOM 0 HB2 SER A 17 5.133 -12.367 -0.944 1.00 0.00 H new ATOM 0 HB3 SER A 17 4.941 -12.380 0.798 1.00 0.00 H new ATOM 0 HG SER A 17 2.738 -13.003 -0.922 1.00 0.00 H new ATOM 268 N MET A 18 5.775 -9.637 0.271 1.00 0.00 N ATOM 269 CA MET A 18 6.623 -8.610 0.961 1.00 0.00 C ATOM 270 C MET A 18 6.567 -7.274 0.177 1.00 0.00 C ATOM 271 O MET A 18 6.900 -6.234 0.720 1.00 0.00 O ATOM 272 CB MET A 18 8.053 -9.175 0.952 1.00 0.00 C ATOM 273 CG MET A 18 8.175 -10.322 1.966 1.00 0.00 C ATOM 274 SD MET A 18 9.192 -11.648 1.264 1.00 0.00 S ATOM 275 CE MET A 18 7.893 -12.458 0.296 1.00 0.00 C ATOM 0 H MET A 18 6.248 -10.136 -0.482 1.00 0.00 H new ATOM 0 HA MET A 18 6.280 -8.411 1.976 1.00 0.00 H new ATOM 0 HB2 MET A 18 8.304 -9.534 -0.046 1.00 0.00 H new ATOM 0 HB3 MET A 18 8.765 -8.387 1.196 1.00 0.00 H new ATOM 0 HG2 MET A 18 8.622 -9.957 2.891 1.00 0.00 H new ATOM 0 HG3 MET A 18 7.186 -10.704 2.219 1.00 0.00 H new ATOM 0 HE1 MET A 18 8.319 -13.297 -0.255 1.00 0.00 H new ATOM 0 HE2 MET A 18 7.114 -12.822 0.966 1.00 0.00 H new ATOM 0 HE3 MET A 18 7.463 -11.744 -0.406 1.00 0.00 H new ATOM 285 N GLU A 19 6.141 -7.297 -1.095 1.00 0.00 N ATOM 286 CA GLU A 19 6.056 -6.033 -1.914 1.00 0.00 C ATOM 287 C GLU A 19 5.013 -5.069 -1.326 1.00 0.00 C ATOM 288 O GLU A 19 5.242 -3.881 -1.283 1.00 0.00 O ATOM 289 CB GLU A 19 5.666 -6.468 -3.338 1.00 0.00 C ATOM 290 CG GLU A 19 6.799 -7.296 -3.982 1.00 0.00 C ATOM 291 CD GLU A 19 8.136 -6.531 -3.932 1.00 0.00 C ATOM 292 OE1 GLU A 19 8.256 -5.524 -4.613 1.00 0.00 O ATOM 293 OE2 GLU A 19 9.016 -6.969 -3.208 1.00 0.00 O ATOM 0 H GLU A 19 5.852 -8.142 -1.587 1.00 0.00 H new ATOM 0 HA GLU A 19 7.006 -5.498 -1.914 1.00 0.00 H new ATOM 0 HB2 GLU A 19 4.750 -7.058 -3.306 1.00 0.00 H new ATOM 0 HB3 GLU A 19 5.458 -5.589 -3.949 1.00 0.00 H new ATOM 0 HG2 GLU A 19 6.900 -8.248 -3.461 1.00 0.00 H new ATOM 0 HG3 GLU A 19 6.545 -7.525 -5.017 1.00 0.00 H new ATOM 300 N ARG A 20 3.889 -5.576 -0.845 1.00 0.00 N ATOM 301 CA ARG A 20 2.843 -4.674 -0.211 1.00 0.00 C ATOM 302 C ARG A 20 3.382 -4.064 1.100 1.00 0.00 C ATOM 303 O ARG A 20 3.030 -2.951 1.442 1.00 0.00 O ATOM 304 CB ARG A 20 1.566 -5.508 0.074 1.00 0.00 C ATOM 305 CG ARG A 20 1.879 -6.880 0.693 1.00 0.00 C ATOM 306 CD ARG A 20 1.759 -7.958 -0.392 1.00 0.00 C ATOM 307 NE ARG A 20 0.485 -8.678 -0.096 1.00 0.00 N ATOM 308 CZ ARG A 20 0.499 -9.847 0.502 1.00 0.00 C ATOM 309 NH1 ARG A 20 0.815 -9.933 1.777 1.00 0.00 N ATOM 310 NH2 ARG A 20 0.188 -10.929 -0.176 1.00 0.00 N ATOM 0 H ARG A 20 3.649 -6.567 -0.862 1.00 0.00 H new ATOM 0 HA ARG A 20 2.605 -3.858 -0.894 1.00 0.00 H new ATOM 0 HB2 ARG A 20 0.915 -4.950 0.748 1.00 0.00 H new ATOM 0 HB3 ARG A 20 1.015 -5.651 -0.856 1.00 0.00 H new ATOM 0 HG2 ARG A 20 2.884 -6.882 1.116 1.00 0.00 H new ATOM 0 HG3 ARG A 20 1.189 -7.090 1.510 1.00 0.00 H new ATOM 0 HD2 ARG A 20 1.737 -7.513 -1.387 1.00 0.00 H new ATOM 0 HD3 ARG A 20 2.610 -8.638 -0.366 1.00 0.00 H new ATOM 0 HE ARG A 20 -0.406 -8.257 -0.361 1.00 0.00 H new ATOM 0 HH11 ARG A 20 1.050 -9.091 2.302 1.00 0.00 H new ATOM 0 HH12 ARG A 20 0.825 -10.842 2.240 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -0.063 -10.858 -1.162 1.00 0.00 H new ATOM 0 HH22 ARG A 20 0.197 -11.839 0.284 1.00 0.00 H new ATOM 324 N VAL A 21 4.248 -4.777 1.820 1.00 0.00 N ATOM 325 CA VAL A 21 4.832 -4.230 3.102 1.00 0.00 C ATOM 326 C VAL A 21 5.717 -3.008 2.777 1.00 0.00 C ATOM 327 O VAL A 21 5.517 -1.942 3.330 1.00 0.00 O ATOM 328 CB VAL A 21 5.666 -5.378 3.728 1.00 0.00 C ATOM 329 CG1 VAL A 21 6.374 -4.884 4.999 1.00 0.00 C ATOM 330 CG2 VAL A 21 4.748 -6.555 4.095 1.00 0.00 C ATOM 0 H VAL A 21 4.570 -5.712 1.570 1.00 0.00 H new ATOM 0 HA VAL A 21 4.061 -3.900 3.799 1.00 0.00 H new ATOM 0 HB VAL A 21 6.408 -5.704 2.999 1.00 0.00 H new ATOM 0 HG11 VAL A 21 6.957 -5.698 5.431 1.00 0.00 H new ATOM 0 HG12 VAL A 21 7.037 -4.056 4.748 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.631 -4.547 5.722 1.00 0.00 H new ATOM 0 HG21 VAL A 21 5.342 -7.357 4.534 1.00 0.00 H new ATOM 0 HG22 VAL A 21 4.000 -6.222 4.814 1.00 0.00 H new ATOM 0 HG23 VAL A 21 4.250 -6.922 3.197 1.00 0.00 H new ATOM 340 N GLU A 22 6.672 -3.160 1.864 1.00 0.00 N ATOM 341 CA GLU A 22 7.567 -2.002 1.470 1.00 0.00 C ATOM 342 C GLU A 22 6.777 -0.913 0.692 1.00 0.00 C ATOM 343 O GLU A 22 7.172 0.237 0.679 1.00 0.00 O ATOM 344 CB GLU A 22 8.708 -2.599 0.606 1.00 0.00 C ATOM 345 CG GLU A 22 8.162 -3.206 -0.701 1.00 0.00 C ATOM 346 CD GLU A 22 9.155 -4.223 -1.279 1.00 0.00 C ATOM 347 OE1 GLU A 22 9.298 -5.287 -0.695 1.00 0.00 O ATOM 348 OE2 GLU A 22 9.742 -3.930 -2.306 1.00 0.00 O ATOM 0 H GLU A 22 6.868 -4.035 1.377 1.00 0.00 H new ATOM 0 HA GLU A 22 7.969 -1.506 2.353 1.00 0.00 H new ATOM 0 HB2 GLU A 22 9.435 -1.821 0.372 1.00 0.00 H new ATOM 0 HB3 GLU A 22 9.234 -3.366 1.174 1.00 0.00 H new ATOM 0 HG2 GLU A 22 7.205 -3.692 -0.511 1.00 0.00 H new ATOM 0 HG3 GLU A 22 7.979 -2.414 -1.428 1.00 0.00 H new ATOM 355 N TRP A 23 5.676 -1.274 0.044 1.00 0.00 N ATOM 356 CA TRP A 23 4.856 -0.302 -0.728 1.00 0.00 C ATOM 357 C TRP A 23 3.887 0.486 0.173 1.00 0.00 C ATOM 358 O TRP A 23 3.593 1.631 -0.122 1.00 0.00 O ATOM 359 CB TRP A 23 4.112 -1.213 -1.704 1.00 0.00 C ATOM 360 CG TRP A 23 3.403 -0.430 -2.723 1.00 0.00 C ATOM 361 CD1 TRP A 23 3.858 -0.203 -3.949 1.00 0.00 C ATOM 362 CD2 TRP A 23 2.124 0.206 -2.616 1.00 0.00 C ATOM 363 NE1 TRP A 23 2.919 0.553 -4.637 1.00 0.00 N ATOM 364 CE2 TRP A 23 1.818 0.828 -3.839 1.00 0.00 C ATOM 365 CE3 TRP A 23 1.218 0.290 -1.567 1.00 0.00 C ATOM 366 CZ2 TRP A 23 0.621 1.523 -4.017 1.00 0.00 C ATOM 367 CZ3 TRP A 23 0.012 0.985 -1.728 1.00 0.00 C ATOM 368 CH2 TRP A 23 -0.289 1.601 -2.954 1.00 0.00 C ATOM 0 H TRP A 23 5.317 -2.229 0.028 1.00 0.00 H new ATOM 0 HA TRP A 23 5.448 0.472 -1.216 1.00 0.00 H new ATOM 0 HB2 TRP A 23 4.819 -1.888 -2.187 1.00 0.00 H new ATOM 0 HB3 TRP A 23 3.401 -1.833 -1.158 1.00 0.00 H new ATOM 0 HD1 TRP A 23 4.801 -0.549 -4.345 1.00 0.00 H new ATOM 0 HE1 TRP A 23 3.025 0.865 -5.602 1.00 0.00 H new ATOM 0 HE3 TRP A 23 1.444 -0.183 -0.623 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 0.399 1.995 -4.963 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -0.688 1.047 -0.908 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -1.220 2.134 -3.077 1.00 0.00 H new ATOM 379 N LEU A 24 3.399 -0.093 1.262 1.00 0.00 N ATOM 380 CA LEU A 24 2.450 0.657 2.172 1.00 0.00 C ATOM 381 C LEU A 24 3.234 1.515 3.205 1.00 0.00 C ATOM 382 O LEU A 24 2.832 1.640 4.354 1.00 0.00 O ATOM 383 CB LEU A 24 1.608 -0.430 2.875 1.00 0.00 C ATOM 384 CG LEU A 24 0.537 -0.990 1.923 1.00 0.00 C ATOM 385 CD1 LEU A 24 -0.016 -2.300 2.495 1.00 0.00 C ATOM 386 CD2 LEU A 24 -0.609 0.021 1.770 1.00 0.00 C ATOM 0 H LEU A 24 3.616 -1.045 1.557 1.00 0.00 H new ATOM 0 HA LEU A 24 1.821 1.352 1.616 1.00 0.00 H new ATOM 0 HB2 LEU A 24 2.257 -1.237 3.214 1.00 0.00 H new ATOM 0 HB3 LEU A 24 1.131 -0.011 3.761 1.00 0.00 H new ATOM 0 HG LEU A 24 0.986 -1.173 0.947 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -0.775 -2.699 1.822 1.00 0.00 H new ATOM 0 HD12 LEU A 24 0.794 -3.023 2.598 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.460 -2.111 3.472 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.363 -0.383 1.094 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.059 0.211 2.744 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -0.219 0.954 1.362 1.00 0.00 H new ATOM 398 N ARG A 25 4.347 2.110 2.794 1.00 0.00 N ATOM 399 CA ARG A 25 5.179 2.965 3.710 1.00 0.00 C ATOM 400 C ARG A 25 6.015 3.981 2.907 1.00 0.00 C ATOM 401 O ARG A 25 6.008 5.162 3.219 1.00 0.00 O ATOM 402 CB ARG A 25 6.103 2.027 4.507 1.00 0.00 C ATOM 403 CG ARG A 25 6.726 0.938 3.628 1.00 0.00 C ATOM 404 CD ARG A 25 8.218 1.233 3.436 1.00 0.00 C ATOM 405 NE ARG A 25 8.907 0.065 4.037 1.00 0.00 N ATOM 406 CZ ARG A 25 10.122 -0.274 3.648 1.00 0.00 C ATOM 407 NH1 ARG A 25 10.419 -0.341 2.361 1.00 0.00 N ATOM 408 NH2 ARG A 25 11.041 -0.544 4.550 1.00 0.00 N ATOM 0 H ARG A 25 4.714 2.033 1.845 1.00 0.00 H new ATOM 0 HA ARG A 25 4.534 3.533 4.380 1.00 0.00 H new ATOM 0 HB2 ARG A 25 6.896 2.612 4.973 1.00 0.00 H new ATOM 0 HB3 ARG A 25 5.536 1.560 5.312 1.00 0.00 H new ATOM 0 HG2 ARG A 25 6.594 -0.040 4.092 1.00 0.00 H new ATOM 0 HG3 ARG A 25 6.223 0.903 2.662 1.00 0.00 H new ATOM 0 HD2 ARG A 25 8.469 1.342 2.381 1.00 0.00 H new ATOM 0 HD3 ARG A 25 8.506 2.161 3.930 1.00 0.00 H new ATOM 0 HE ARG A 25 8.437 -0.482 4.758 1.00 0.00 H new ATOM 0 HH11 ARG A 25 9.707 -0.130 1.662 1.00 0.00 H new ATOM 0 HH12 ARG A 25 11.360 -0.604 2.068 1.00 0.00 H new ATOM 0 HH21 ARG A 25 10.813 -0.491 5.543 1.00 0.00 H new ATOM 0 HH22 ARG A 25 11.982 -0.807 4.257 1.00 0.00 H new ATOM 422 N LYS A 26 6.737 3.531 1.883 1.00 0.00 N ATOM 423 CA LYS A 26 7.582 4.473 1.070 1.00 0.00 C ATOM 424 C LYS A 26 6.777 5.150 -0.073 1.00 0.00 C ATOM 425 O LYS A 26 7.246 6.121 -0.638 1.00 0.00 O ATOM 426 CB LYS A 26 8.828 3.649 0.607 1.00 0.00 C ATOM 427 CG LYS A 26 8.855 3.390 -0.905 1.00 0.00 C ATOM 428 CD LYS A 26 7.657 2.532 -1.271 1.00 0.00 C ATOM 429 CE LYS A 26 7.195 2.871 -2.694 1.00 0.00 C ATOM 430 NZ LYS A 26 5.970 2.052 -2.935 1.00 0.00 N ATOM 0 H LYS A 26 6.771 2.556 1.584 1.00 0.00 H new ATOM 0 HA LYS A 26 7.920 5.328 1.656 1.00 0.00 H new ATOM 0 HB2 LYS A 26 9.735 4.182 0.894 1.00 0.00 H new ATOM 0 HB3 LYS A 26 8.840 2.694 1.133 1.00 0.00 H new ATOM 0 HG2 LYS A 26 8.826 4.333 -1.451 1.00 0.00 H new ATOM 0 HG3 LYS A 26 9.780 2.887 -1.186 1.00 0.00 H new ATOM 0 HD2 LYS A 26 7.920 1.476 -1.205 1.00 0.00 H new ATOM 0 HD3 LYS A 26 6.845 2.703 -0.564 1.00 0.00 H new ATOM 0 HE2 LYS A 26 6.978 3.935 -2.791 1.00 0.00 H new ATOM 0 HE3 LYS A 26 7.971 2.636 -3.423 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 5.570 2.291 -3.865 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 6.218 1.042 -2.914 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 5.268 2.252 -2.194 1.00 0.00 H new ATOM 444 N LYS A 27 5.578 4.658 -0.410 1.00 0.00 N ATOM 445 CA LYS A 27 4.752 5.290 -1.498 1.00 0.00 C ATOM 446 C LYS A 27 4.534 6.781 -1.233 1.00 0.00 C ATOM 447 O LYS A 27 4.831 7.602 -2.077 1.00 0.00 O ATOM 448 CB LYS A 27 3.401 4.562 -1.464 1.00 0.00 C ATOM 449 CG LYS A 27 3.203 3.848 -2.785 1.00 0.00 C ATOM 450 CD LYS A 27 2.030 4.469 -3.555 1.00 0.00 C ATOM 451 CE LYS A 27 2.361 5.925 -3.933 1.00 0.00 C ATOM 452 NZ LYS A 27 1.193 6.416 -4.724 1.00 0.00 N ATOM 0 H LYS A 27 5.148 3.845 0.031 1.00 0.00 H new ATOM 0 HA LYS A 27 5.250 5.205 -2.464 1.00 0.00 H new ATOM 0 HB2 LYS A 27 3.377 3.848 -0.641 1.00 0.00 H new ATOM 0 HB3 LYS A 27 2.592 5.273 -1.293 1.00 0.00 H new ATOM 0 HG2 LYS A 27 4.113 3.913 -3.381 1.00 0.00 H new ATOM 0 HG3 LYS A 27 3.012 2.789 -2.609 1.00 0.00 H new ATOM 0 HD2 LYS A 27 1.826 3.888 -4.455 1.00 0.00 H new ATOM 0 HD3 LYS A 27 1.127 4.439 -2.945 1.00 0.00 H new ATOM 0 HE2 LYS A 27 2.514 6.535 -3.043 1.00 0.00 H new ATOM 0 HE3 LYS A 27 3.279 5.978 -4.518 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 1.358 7.402 -5.011 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 1.074 5.824 -5.571 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 0.333 6.364 -4.142 1.00 0.00 H new ATOM 466 N LEU A 28 4.019 7.123 -0.067 1.00 0.00 N ATOM 467 CA LEU A 28 3.778 8.569 0.273 1.00 0.00 C ATOM 468 C LEU A 28 5.109 9.365 0.327 1.00 0.00 C ATOM 469 O LEU A 28 5.128 10.548 0.034 1.00 0.00 O ATOM 470 CB LEU A 28 3.055 8.585 1.644 1.00 0.00 C ATOM 471 CG LEU A 28 3.924 7.945 2.753 1.00 0.00 C ATOM 472 CD1 LEU A 28 4.487 9.035 3.672 1.00 0.00 C ATOM 473 CD2 LEU A 28 3.070 6.975 3.579 1.00 0.00 C ATOM 0 H LEU A 28 3.756 6.461 0.663 1.00 0.00 H new ATOM 0 HA LEU A 28 3.170 9.052 -0.492 1.00 0.00 H new ATOM 0 HB2 LEU A 28 2.814 9.612 1.917 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.111 8.046 1.564 1.00 0.00 H new ATOM 0 HG LEU A 28 4.749 7.404 2.290 1.00 0.00 H new ATOM 0 HD11 LEU A 28 5.097 8.576 4.450 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.100 9.722 3.088 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.665 9.583 4.132 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.683 6.525 4.360 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.242 7.517 4.035 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.677 6.193 2.930 1.00 0.00 H new ATOM 485 N GLN A 29 6.214 8.715 0.685 1.00 0.00 N ATOM 486 CA GLN A 29 7.549 9.414 0.747 1.00 0.00 C ATOM 487 C GLN A 29 8.083 9.680 -0.676 1.00 0.00 C ATOM 488 O GLN A 29 8.599 10.751 -0.950 1.00 0.00 O ATOM 489 CB GLN A 29 8.492 8.458 1.500 1.00 0.00 C ATOM 490 CG GLN A 29 8.121 8.411 2.989 1.00 0.00 C ATOM 491 CD GLN A 29 9.081 7.471 3.729 1.00 0.00 C ATOM 492 OE1 GLN A 29 10.189 7.852 4.053 1.00 0.00 O ATOM 493 NE2 GLN A 29 8.704 6.252 4.016 1.00 0.00 N ATOM 0 H GLN A 29 6.241 7.727 0.936 1.00 0.00 H new ATOM 0 HA GLN A 29 7.471 10.379 1.249 1.00 0.00 H new ATOM 0 HB2 GLN A 29 8.428 7.458 1.070 1.00 0.00 H new ATOM 0 HB3 GLN A 29 9.524 8.789 1.385 1.00 0.00 H new ATOM 0 HG2 GLN A 29 8.172 9.411 3.419 1.00 0.00 H new ATOM 0 HG3 GLN A 29 7.094 8.065 3.108 1.00 0.00 H new ATOM 0 HE21 GLN A 29 7.775 5.929 3.746 1.00 0.00 H new ATOM 0 HE22 GLN A 29 9.339 5.625 4.510 1.00 0.00 H new ATOM 502 N ASP A 30 7.952 8.714 -1.579 1.00 0.00 N ATOM 503 CA ASP A 30 8.439 8.898 -2.991 1.00 0.00 C ATOM 504 C ASP A 30 7.405 9.701 -3.805 1.00 0.00 C ATOM 505 O ASP A 30 7.729 10.729 -4.373 1.00 0.00 O ATOM 506 CB ASP A 30 8.608 7.471 -3.553 1.00 0.00 C ATOM 507 CG ASP A 30 9.154 7.526 -4.987 1.00 0.00 C ATOM 508 OD1 ASP A 30 10.361 7.612 -5.139 1.00 0.00 O ATOM 509 OD2 ASP A 30 8.352 7.481 -5.908 1.00 0.00 O ATOM 0 H ASP A 30 7.526 7.806 -1.390 1.00 0.00 H new ATOM 0 HA ASP A 30 9.375 9.455 -3.040 1.00 0.00 H new ATOM 0 HB2 ASP A 30 9.287 6.901 -2.919 1.00 0.00 H new ATOM 0 HB3 ASP A 30 7.650 6.952 -3.541 1.00 0.00 H new ATOM 514 N VAL A 31 6.169 9.235 -3.850 1.00 0.00 N ATOM 515 CA VAL A 31 5.089 9.954 -4.611 1.00 0.00 C ATOM 516 C VAL A 31 4.285 10.850 -3.642 1.00 0.00 C ATOM 517 O VAL A 31 4.249 12.044 -3.877 1.00 0.00 O ATOM 518 CB VAL A 31 4.197 8.848 -5.233 1.00 0.00 C ATOM 519 CG1 VAL A 31 3.053 9.485 -6.033 1.00 0.00 C ATOM 520 CG2 VAL A 31 5.030 7.965 -6.177 1.00 0.00 C ATOM 521 OXT VAL A 31 3.729 10.329 -2.682 1.00 0.00 O ATOM 0 H VAL A 31 5.863 8.379 -3.387 1.00 0.00 H new ATOM 0 HA VAL A 31 5.490 10.604 -5.389 1.00 0.00 H new ATOM 0 HB VAL A 31 3.789 8.239 -4.426 1.00 0.00 H new ATOM 0 HG11 VAL A 31 2.432 8.701 -6.466 1.00 0.00 H new ATOM 0 HG12 VAL A 31 2.447 10.104 -5.371 1.00 0.00 H new ATOM 0 HG13 VAL A 31 3.466 10.103 -6.830 1.00 0.00 H new ATOM 0 HG21 VAL A 31 4.394 7.192 -6.608 1.00 0.00 H new ATOM 0 HG22 VAL A 31 5.447 8.579 -6.976 1.00 0.00 H new ATOM 0 HG23 VAL A 31 5.840 7.498 -5.618 1.00 0.00 H new TER 531 VAL A 31