USER MOD reduce.3.24.130724 H: found=0, std=0, add=177, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 176 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 TYR N :NH3+ 151:sc= 0.00404 (180deg=0) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=0.15) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 91:sc= 0.79 USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 ASN : amide:sc= 0.0787 X(o=0.079,f=0) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -14.587 -7.186 -2.078 1.00 0.00 N ATOM 2 CA TYR A 1 -13.452 -6.733 -1.225 1.00 0.00 C ATOM 3 C TYR A 1 -13.904 -5.470 -0.441 1.00 0.00 C ATOM 4 O TYR A 1 -14.370 -4.488 -1.032 1.00 0.00 O ATOM 5 CB TYR A 1 -12.170 -6.413 -2.049 1.00 0.00 C ATOM 6 CG TYR A 1 -11.507 -7.607 -2.761 1.00 0.00 C ATOM 7 CD1 TYR A 1 -10.714 -8.509 -2.041 1.00 0.00 C ATOM 8 CD2 TYR A 1 -11.688 -7.800 -4.135 1.00 0.00 C ATOM 9 CE1 TYR A 1 -10.116 -9.589 -2.687 1.00 0.00 C ATOM 10 CE2 TYR A 1 -11.090 -8.880 -4.778 1.00 0.00 C ATOM 11 CZ TYR A 1 -10.303 -9.775 -4.055 1.00 0.00 C ATOM 12 OH TYR A 1 -9.714 -10.838 -4.690 1.00 0.00 O ATOM 0 H1 TYR A 1 -14.216 -7.664 -2.924 1.00 0.00 H new ATOM 0 H2 TYR A 1 -15.183 -7.847 -1.540 1.00 0.00 H new ATOM 0 H3 TYR A 1 -15.155 -6.364 -2.366 1.00 0.00 H new ATOM 0 HA TYR A 1 -13.191 -7.545 -0.546 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -12.422 -5.663 -2.799 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -11.437 -5.961 -1.381 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -10.565 -8.367 -0.981 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -12.295 -7.107 -4.699 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -9.507 -10.283 -2.127 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -11.236 -9.025 -5.838 1.00 0.00 H new ATOM 0 HH TYR A 1 -9.947 -10.821 -5.642 1.00 0.00 H new ATOM 22 N ASP A 2 -13.729 -5.498 0.896 1.00 0.00 N ATOM 23 CA ASP A 2 -14.112 -4.365 1.786 1.00 0.00 C ATOM 24 C ASP A 2 -12.925 -3.364 1.909 1.00 0.00 C ATOM 25 O ASP A 2 -11.900 -3.673 2.525 1.00 0.00 O ATOM 26 CB ASP A 2 -14.597 -4.898 3.166 1.00 0.00 C ATOM 27 CG ASP A 2 -15.302 -3.842 4.034 1.00 0.00 C ATOM 28 OD1 ASP A 2 -16.443 -3.436 3.813 1.00 0.00 O ATOM 29 OD2 ASP A 2 -14.517 -3.412 5.073 1.00 0.00 O ATOM 0 H ASP A 2 -13.324 -6.292 1.391 1.00 0.00 H new ATOM 0 HA ASP A 2 -14.950 -3.821 1.350 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -15.279 -5.732 3.002 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -13.740 -5.290 3.714 1.00 0.00 H new ATOM 35 N ASN A 3 -13.099 -2.166 1.314 1.00 0.00 N ATOM 36 CA ASN A 3 -12.100 -1.058 1.304 1.00 0.00 C ATOM 37 C ASN A 3 -10.688 -1.417 0.734 1.00 0.00 C ATOM 38 O ASN A 3 -9.657 -1.218 1.384 1.00 0.00 O ATOM 39 CB ASN A 3 -12.112 -0.220 2.624 1.00 0.00 C ATOM 40 CG ASN A 3 -11.572 -0.842 3.931 1.00 0.00 C ATOM 41 OD1 ASN A 3 -12.273 -1.577 4.626 1.00 0.00 O ATOM 42 ND2 ASN A 3 -10.339 -0.541 4.313 1.00 0.00 N ATOM 0 H ASN A 3 -13.955 -1.929 0.813 1.00 0.00 H new ATOM 0 HA ASN A 3 -12.455 -0.370 0.537 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -11.542 0.690 2.437 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -13.143 0.082 2.809 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -9.969 -0.919 5.185 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -9.760 0.068 3.735 1.00 0.00 H new ATOM 49 N ILE A 4 -10.663 -1.925 -0.517 1.00 0.00 N ATOM 50 CA ILE A 4 -9.406 -2.277 -1.239 1.00 0.00 C ATOM 51 C ILE A 4 -8.555 -1.025 -1.645 1.00 0.00 C ATOM 52 O ILE A 4 -7.329 -1.070 -1.521 1.00 0.00 O ATOM 53 CB ILE A 4 -9.673 -3.306 -2.392 1.00 0.00 C ATOM 54 CG1 ILE A 4 -8.356 -3.957 -2.914 1.00 0.00 C ATOM 55 CG2 ILE A 4 -10.524 -2.737 -3.552 1.00 0.00 C ATOM 56 CD1 ILE A 4 -8.529 -5.257 -3.717 1.00 0.00 C ATOM 0 H ILE A 4 -11.508 -2.105 -1.060 1.00 0.00 H new ATOM 0 HA ILE A 4 -8.758 -2.799 -0.535 1.00 0.00 H new ATOM 0 HB ILE A 4 -10.276 -4.093 -1.939 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -7.837 -3.231 -3.540 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -7.710 -4.162 -2.060 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -10.666 -3.507 -4.311 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -11.495 -2.421 -3.170 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -10.012 -1.882 -3.994 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -7.552 -5.623 -4.031 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -9.015 -6.008 -3.094 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -9.143 -5.063 -4.596 1.00 0.00 H new ATOM 68 N LEU A 5 -9.199 0.067 -2.110 1.00 0.00 N ATOM 69 CA LEU A 5 -8.515 1.333 -2.484 1.00 0.00 C ATOM 70 C LEU A 5 -7.945 2.126 -1.270 1.00 0.00 C ATOM 71 O LEU A 5 -6.823 2.631 -1.364 1.00 0.00 O ATOM 72 CB LEU A 5 -9.438 2.233 -3.366 1.00 0.00 C ATOM 73 CG LEU A 5 -9.852 1.676 -4.760 1.00 0.00 C ATOM 74 CD1 LEU A 5 -10.928 2.572 -5.405 1.00 0.00 C ATOM 75 CD2 LEU A 5 -8.660 1.512 -5.725 1.00 0.00 C ATOM 0 H LEU A 5 -10.210 0.100 -2.238 1.00 0.00 H new ATOM 0 HA LEU A 5 -7.648 1.037 -3.074 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -10.347 2.441 -2.801 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -8.933 3.187 -3.519 1.00 0.00 H new ATOM 0 HG LEU A 5 -10.259 0.681 -4.582 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -11.204 2.166 -6.378 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -11.808 2.604 -4.762 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -10.534 3.580 -5.531 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -9.015 1.120 -6.678 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -8.185 2.480 -5.885 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -7.936 0.819 -5.295 1.00 0.00 H new ATOM 87 N VAL A 6 -8.699 2.232 -0.153 1.00 0.00 N ATOM 88 CA VAL A 6 -8.245 2.920 1.101 1.00 0.00 C ATOM 89 C VAL A 6 -6.981 2.207 1.703 1.00 0.00 C ATOM 90 O VAL A 6 -6.013 2.883 2.063 1.00 0.00 O ATOM 91 CB VAL A 6 -9.406 3.090 2.151 1.00 0.00 C ATOM 92 CG1 VAL A 6 -9.000 3.988 3.343 1.00 0.00 C ATOM 93 CG2 VAL A 6 -10.719 3.640 1.557 1.00 0.00 C ATOM 0 H VAL A 6 -9.641 1.847 -0.084 1.00 0.00 H new ATOM 0 HA VAL A 6 -7.948 3.933 0.831 1.00 0.00 H new ATOM 0 HB VAL A 6 -9.588 2.072 2.496 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -9.837 4.072 4.037 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -8.146 3.547 3.856 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -8.731 4.979 2.977 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -11.467 3.727 2.345 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -10.537 4.622 1.119 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -11.082 2.961 0.786 1.00 0.00 H new ATOM 103 N LYS A 7 -7.005 0.859 1.789 1.00 0.00 N ATOM 104 CA LYS A 7 -5.870 0.035 2.284 1.00 0.00 C ATOM 105 C LYS A 7 -4.611 0.092 1.360 1.00 0.00 C ATOM 106 O LYS A 7 -3.511 0.316 1.870 1.00 0.00 O ATOM 107 CB LYS A 7 -6.385 -1.415 2.540 1.00 0.00 C ATOM 108 CG LYS A 7 -5.375 -2.483 3.034 1.00 0.00 C ATOM 109 CD LYS A 7 -4.653 -2.140 4.355 1.00 0.00 C ATOM 110 CE LYS A 7 -3.671 -3.242 4.795 1.00 0.00 C ATOM 111 NZ LYS A 7 -2.987 -2.884 6.050 1.00 0.00 N ATOM 0 H LYS A 7 -7.816 0.304 1.516 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.514 0.455 3.225 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -7.190 -1.356 3.273 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -6.825 -1.779 1.612 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.903 -3.428 3.161 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -4.625 -2.638 2.258 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.111 -1.202 4.236 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -5.393 -1.983 5.140 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -4.210 -4.180 4.928 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -2.932 -3.407 4.011 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -2.333 -3.647 6.319 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -2.453 -2.002 5.915 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -3.691 -2.751 6.803 1.00 0.00 H new ATOM 124 N MET A 8 -4.769 -0.083 0.031 1.00 0.00 N ATOM 125 CA MET A 8 -3.649 -0.005 -0.944 1.00 0.00 C ATOM 126 C MET A 8 -2.984 1.397 -1.147 1.00 0.00 C ATOM 127 O MET A 8 -1.852 1.440 -1.639 1.00 0.00 O ATOM 128 CB MET A 8 -4.015 -0.667 -2.288 1.00 0.00 C ATOM 129 CG MET A 8 -4.402 -2.162 -2.267 1.00 0.00 C ATOM 130 SD MET A 8 -3.376 -3.109 -1.117 1.00 0.00 S ATOM 131 CE MET A 8 -4.114 -4.747 -1.279 1.00 0.00 C ATOM 0 H MET A 8 -5.672 -0.282 -0.400 1.00 0.00 H new ATOM 0 HA MET A 8 -2.860 -0.583 -0.462 1.00 0.00 H new ATOM 0 HB2 MET A 8 -4.846 -0.111 -2.721 1.00 0.00 H new ATOM 0 HB3 MET A 8 -3.167 -0.549 -2.963 1.00 0.00 H new ATOM 0 HG2 MET A 8 -5.450 -2.262 -1.985 1.00 0.00 H new ATOM 0 HG3 MET A 8 -4.301 -2.577 -3.270 1.00 0.00 H new ATOM 0 HE1 MET A 8 -3.590 -5.448 -0.629 1.00 0.00 H new ATOM 0 HE2 MET A 8 -5.165 -4.703 -0.992 1.00 0.00 H new ATOM 0 HE3 MET A 8 -4.034 -5.082 -2.313 1.00 0.00 H new ATOM 141 N PHE A 9 -3.641 2.523 -0.778 1.00 0.00 N ATOM 142 CA PHE A 9 -3.059 3.891 -0.889 1.00 0.00 C ATOM 143 C PHE A 9 -1.852 4.076 0.086 1.00 0.00 C ATOM 144 O PHE A 9 -0.747 4.375 -0.373 1.00 0.00 O ATOM 145 CB PHE A 9 -4.201 4.937 -0.716 1.00 0.00 C ATOM 146 CG PHE A 9 -3.781 6.409 -0.896 1.00 0.00 C ATOM 147 CD1 PHE A 9 -3.659 6.961 -2.177 1.00 0.00 C ATOM 148 CD2 PHE A 9 -3.502 7.204 0.222 1.00 0.00 C ATOM 149 CE1 PHE A 9 -3.261 8.286 -2.335 1.00 0.00 C ATOM 150 CE2 PHE A 9 -3.101 8.528 0.061 1.00 0.00 C ATOM 151 CZ PHE A 9 -2.982 9.069 -1.217 1.00 0.00 C ATOM 0 H PHE A 9 -4.587 2.513 -0.396 1.00 0.00 H new ATOM 0 HA PHE A 9 -2.630 4.047 -1.879 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -4.989 4.711 -1.434 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -4.632 4.819 0.278 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -3.874 6.357 -3.046 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -3.598 6.789 1.214 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -3.169 8.707 -3.325 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -2.882 9.135 0.927 1.00 0.00 H new ATOM 0 HZ PHE A 9 -2.673 10.096 -1.341 1.00 0.00 H new ATOM 161 N LYS A 10 -2.073 3.880 1.402 1.00 0.00 N ATOM 162 CA LYS A 10 -0.991 3.980 2.433 1.00 0.00 C ATOM 163 C LYS A 10 0.024 2.797 2.446 1.00 0.00 C ATOM 164 O LYS A 10 1.198 3.038 2.739 1.00 0.00 O ATOM 165 CB LYS A 10 -1.536 4.253 3.868 1.00 0.00 C ATOM 166 CG LYS A 10 -2.231 5.622 4.023 1.00 0.00 C ATOM 167 CD LYS A 10 -1.382 6.882 3.741 1.00 0.00 C ATOM 168 CE LYS A 10 -2.134 8.185 4.066 1.00 0.00 C ATOM 169 NZ LYS A 10 -1.314 9.372 3.765 1.00 0.00 N ATOM 0 H LYS A 10 -2.989 3.651 1.788 1.00 0.00 H new ATOM 0 HA LYS A 10 -0.426 4.854 2.110 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -2.242 3.466 4.134 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -0.710 4.193 4.577 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.094 5.640 3.357 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.613 5.693 5.041 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -0.466 6.838 4.330 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -1.086 6.889 2.692 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -3.059 8.225 3.491 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -2.413 8.192 5.120 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -1.851 10.232 3.996 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -0.443 9.345 4.332 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -1.069 9.377 2.754 1.00 0.00 H new ATOM 182 N THR A 11 -0.392 1.547 2.135 1.00 0.00 N ATOM 183 CA THR A 11 0.511 0.365 2.072 1.00 0.00 C ATOM 184 C THR A 11 1.622 0.525 0.981 1.00 0.00 C ATOM 185 O THR A 11 2.805 0.356 1.285 1.00 0.00 O ATOM 186 CB THR A 11 -0.336 -0.940 1.940 1.00 0.00 C ATOM 187 OG1 THR A 11 -1.261 -1.041 3.021 1.00 0.00 O ATOM 188 CG2 THR A 11 0.485 -2.239 1.950 1.00 0.00 C ATOM 0 H THR A 11 -1.364 1.325 1.920 1.00 0.00 H new ATOM 0 HA THR A 11 1.066 0.289 3.007 1.00 0.00 H new ATOM 0 HB THR A 11 -0.825 -0.848 0.970 1.00 0.00 H new ATOM 0 HG1 THR A 11 -2.109 -0.622 2.766 1.00 0.00 H new ATOM 0 HG21 THR A 11 -0.185 -3.094 1.854 1.00 0.00 H new ATOM 0 HG22 THR A 11 1.187 -2.232 1.116 1.00 0.00 H new ATOM 0 HG23 THR A 11 1.036 -2.314 2.887 1.00 0.00 H new ATOM 196 N ASN A 12 1.228 0.867 -0.261 1.00 0.00 N ATOM 197 CA ASN A 12 2.157 1.105 -1.389 1.00 0.00 C ATOM 198 C ASN A 12 3.010 2.412 -1.247 1.00 0.00 C ATOM 199 O ASN A 12 4.198 2.376 -1.574 1.00 0.00 O ATOM 200 CB ASN A 12 1.351 1.060 -2.723 1.00 0.00 C ATOM 201 CG ASN A 12 2.218 0.842 -3.981 1.00 0.00 C ATOM 202 OD1 ASN A 12 2.560 -0.287 -4.333 1.00 0.00 O ATOM 203 ND2 ASN A 12 2.592 1.905 -4.679 1.00 0.00 N ATOM 0 H ASN A 12 0.247 0.988 -0.514 1.00 0.00 H new ATOM 0 HA ASN A 12 2.900 0.307 -1.385 1.00 0.00 H new ATOM 0 HB2 ASN A 12 0.613 0.260 -2.661 1.00 0.00 H new ATOM 0 HB3 ASN A 12 0.800 1.994 -2.833 1.00 0.00 H new ATOM 0 HD21 ASN A 12 3.167 1.791 -5.514 1.00 0.00 H new ATOM 0 HD22 ASN A 12 2.305 2.837 -4.381 1.00 0.00 H new ATOM 210 N GLU A 13 2.438 3.544 -0.775 1.00 0.00 N ATOM 211 CA GLU A 13 3.184 4.815 -0.573 1.00 0.00 C ATOM 212 C GLU A 13 4.293 4.801 0.530 1.00 0.00 C ATOM 213 O GLU A 13 5.309 5.481 0.363 1.00 0.00 O ATOM 214 CB GLU A 13 2.153 5.965 -0.376 1.00 0.00 C ATOM 215 CG GLU A 13 2.698 7.413 -0.398 1.00 0.00 C ATOM 216 CD GLU A 13 3.368 7.826 -1.716 1.00 0.00 C ATOM 217 OE1 GLU A 13 2.749 8.013 -2.763 1.00 0.00 O ATOM 218 OE2 GLU A 13 4.727 7.959 -1.587 1.00 0.00 O ATOM 0 H GLU A 13 1.451 3.606 -0.524 1.00 0.00 H new ATOM 0 HA GLU A 13 3.774 4.977 -1.475 1.00 0.00 H new ATOM 0 HB2 GLU A 13 1.396 5.877 -1.155 1.00 0.00 H new ATOM 0 HB3 GLU A 13 1.649 5.808 0.578 1.00 0.00 H new ATOM 0 HG2 GLU A 13 1.876 8.099 -0.193 1.00 0.00 H new ATOM 0 HG3 GLU A 13 3.419 7.528 0.412 1.00 0.00 H new ATOM 226 N ASN A 14 4.097 4.057 1.634 1.00 0.00 N ATOM 227 CA ASN A 14 5.077 3.936 2.739 1.00 0.00 C ATOM 228 C ASN A 14 6.072 2.753 2.544 1.00 0.00 C ATOM 229 O ASN A 14 7.276 2.987 2.398 1.00 0.00 O ATOM 230 CB ASN A 14 4.360 3.908 4.122 1.00 0.00 C ATOM 231 CG ASN A 14 3.724 5.244 4.563 1.00 0.00 C ATOM 232 OD1 ASN A 14 4.422 6.195 4.916 1.00 0.00 O ATOM 233 ND2 ASN A 14 2.404 5.349 4.557 1.00 0.00 N ATOM 0 H ASN A 14 3.246 3.516 1.789 1.00 0.00 H new ATOM 0 HA ASN A 14 5.698 4.831 2.717 1.00 0.00 H new ATOM 0 HB2 ASN A 14 3.581 3.146 4.094 1.00 0.00 H new ATOM 0 HB3 ASN A 14 5.080 3.600 4.880 1.00 0.00 H new ATOM 0 HD21 ASN A 14 1.960 6.221 4.846 1.00 0.00 H new ATOM 0 HD22 ASN A 14 1.831 4.558 4.264 1.00 0.00 H new ATOM 240 N ASN A 15 5.571 1.503 2.530 1.00 0.00 N ATOM 241 CA ASN A 15 6.389 0.274 2.363 1.00 0.00 C ATOM 242 C ASN A 15 6.960 -0.014 0.938 1.00 0.00 C ATOM 243 O ASN A 15 8.091 -0.498 0.850 1.00 0.00 O ATOM 244 CB ASN A 15 5.561 -0.933 2.911 1.00 0.00 C ATOM 245 CG ASN A 15 6.377 -2.210 3.200 1.00 0.00 C ATOM 246 OD1 ASN A 15 6.500 -3.094 2.352 1.00 0.00 O ATOM 247 ND2 ASN A 15 6.948 -2.332 4.389 1.00 0.00 N ATOM 0 H ASN A 15 4.575 1.310 2.635 1.00 0.00 H new ATOM 0 HA ASN A 15 7.301 0.439 2.936 1.00 0.00 H new ATOM 0 HB2 ASN A 15 5.062 -0.624 3.829 1.00 0.00 H new ATOM 0 HB3 ASN A 15 4.780 -1.175 2.190 1.00 0.00 H new ATOM 0 HD21 ASN A 15 7.496 -3.164 4.609 1.00 0.00 H new ATOM 0 HD22 ASN A 15 6.840 -1.594 5.085 1.00 0.00 H new ATOM 254 N ASP A 16 6.191 0.240 -0.143 1.00 0.00 N ATOM 255 CA ASP A 16 6.633 0.002 -1.540 1.00 0.00 C ATOM 256 C ASP A 16 7.038 1.327 -2.265 1.00 0.00 C ATOM 257 O ASP A 16 6.530 1.651 -3.344 1.00 0.00 O ATOM 258 CB ASP A 16 5.522 -0.818 -2.257 1.00 0.00 C ATOM 259 CG ASP A 16 5.954 -1.487 -3.568 1.00 0.00 C ATOM 260 OD1 ASP A 16 5.724 -1.011 -4.680 1.00 0.00 O ATOM 261 OD2 ASP A 16 6.623 -2.665 -3.354 1.00 0.00 O ATOM 0 H ASP A 16 5.245 0.616 -0.075 1.00 0.00 H new ATOM 0 HA ASP A 16 7.552 -0.584 -1.560 1.00 0.00 H new ATOM 0 HB2 ASP A 16 5.162 -1.588 -1.575 1.00 0.00 H new ATOM 0 HB3 ASP A 16 4.680 -0.157 -2.464 1.00 0.00 H new ATOM 267 N LYS A 17 7.993 2.065 -1.668 1.00 0.00 N ATOM 268 CA LYS A 17 8.506 3.348 -2.198 1.00 0.00 C ATOM 269 C LYS A 17 10.033 3.491 -1.942 1.00 0.00 C ATOM 270 O LYS A 17 10.806 3.549 -2.904 1.00 0.00 O ATOM 271 CB LYS A 17 7.648 4.547 -1.682 1.00 0.00 C ATOM 272 CG LYS A 17 7.271 5.597 -2.747 1.00 0.00 C ATOM 273 CD LYS A 17 6.164 5.105 -3.703 1.00 0.00 C ATOM 274 CE LYS A 17 5.697 6.189 -4.691 1.00 0.00 C ATOM 275 NZ LYS A 17 4.606 5.698 -5.551 1.00 0.00 N ATOM 0 H LYS A 17 8.437 1.786 -0.793 1.00 0.00 H new ATOM 0 HA LYS A 17 8.397 3.357 -3.282 1.00 0.00 H new ATOM 0 HB2 LYS A 17 6.731 4.153 -1.244 1.00 0.00 H new ATOM 0 HB3 LYS A 17 8.195 5.046 -0.882 1.00 0.00 H new ATOM 0 HG2 LYS A 17 6.938 6.508 -2.251 1.00 0.00 H new ATOM 0 HG3 LYS A 17 8.157 5.855 -3.326 1.00 0.00 H new ATOM 0 HD2 LYS A 17 6.531 4.245 -4.263 1.00 0.00 H new ATOM 0 HD3 LYS A 17 5.311 4.763 -3.117 1.00 0.00 H new ATOM 0 HE2 LYS A 17 5.360 7.066 -4.139 1.00 0.00 H new ATOM 0 HE3 LYS A 17 6.536 6.505 -5.310 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 4.314 6.452 -6.205 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 4.936 4.876 -6.095 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 3.797 5.420 -4.960 1.00 0.00 H new ATOM 288 N SER A 18 10.460 3.541 -0.663 1.00 0.00 N ATOM 289 CA SER A 18 11.899 3.633 -0.281 1.00 0.00 C ATOM 290 C SER A 18 12.625 2.254 -0.354 1.00 0.00 C ATOM 291 O SER A 18 13.572 2.112 -1.133 1.00 0.00 O ATOM 292 CB SER A 18 12.047 4.333 1.106 1.00 0.00 C ATOM 293 OG SER A 18 13.409 4.674 1.337 1.00 0.00 O ATOM 0 H SER A 18 9.826 3.519 0.136 1.00 0.00 H new ATOM 0 HA SER A 18 12.407 4.257 -1.016 1.00 0.00 H new ATOM 0 HB2 SER A 18 11.429 5.230 1.137 1.00 0.00 H new ATOM 0 HB3 SER A 18 11.690 3.672 1.896 1.00 0.00 H new ATOM 0 HG SER A 18 13.493 5.114 2.209 1.00 0.00 H new ATOM 299 N GLU A 19 12.188 1.266 0.448 1.00 0.00 N ATOM 300 CA GLU A 19 12.743 -0.104 0.460 1.00 0.00 C ATOM 301 C GLU A 19 11.551 -1.055 0.156 1.00 0.00 C ATOM 302 O GLU A 19 10.839 -1.508 1.059 1.00 0.00 O ATOM 303 CB GLU A 19 13.444 -0.355 1.825 1.00 0.00 C ATOM 304 CG GLU A 19 14.070 -1.756 1.956 1.00 0.00 C ATOM 305 CD GLU A 19 14.853 -1.949 3.255 1.00 0.00 C ATOM 306 OE1 GLU A 19 16.065 -1.754 3.352 1.00 0.00 O ATOM 307 OE2 GLU A 19 14.051 -2.362 4.289 1.00 0.00 O ATOM 0 H GLU A 19 11.429 1.397 1.116 1.00 0.00 H new ATOM 0 HA GLU A 19 13.514 -0.275 -0.292 1.00 0.00 H new ATOM 0 HB2 GLU A 19 14.222 0.395 1.966 1.00 0.00 H new ATOM 0 HB3 GLU A 19 12.718 -0.216 2.626 1.00 0.00 H new ATOM 0 HG2 GLU A 19 13.281 -2.506 1.901 1.00 0.00 H new ATOM 0 HG3 GLU A 19 14.735 -1.930 1.110 1.00 0.00 H new ATOM 315 N LEU A 20 11.375 -1.358 -1.142 1.00 0.00 N ATOM 316 CA LEU A 20 10.312 -2.260 -1.652 1.00 0.00 C ATOM 317 C LEU A 20 10.423 -3.729 -1.129 1.00 0.00 C ATOM 318 O LEU A 20 9.459 -4.238 -0.551 1.00 0.00 O ATOM 319 CB LEU A 20 10.244 -2.204 -3.210 1.00 0.00 C ATOM 320 CG LEU A 20 9.789 -0.878 -3.895 1.00 0.00 C ATOM 321 CD1 LEU A 20 10.843 0.250 -3.894 1.00 0.00 C ATOM 322 CD2 LEU A 20 9.346 -1.147 -5.348 1.00 0.00 C ATOM 0 H LEU A 20 11.971 -0.982 -1.880 1.00 0.00 H new ATOM 0 HA LEU A 20 9.372 -1.885 -1.247 1.00 0.00 H new ATOM 0 HB2 LEU A 20 11.234 -2.450 -3.593 1.00 0.00 H new ATOM 0 HB3 LEU A 20 9.569 -2.994 -3.540 1.00 0.00 H new ATOM 0 HG LEU A 20 8.957 -0.523 -3.287 1.00 0.00 H new ATOM 0 HD11 LEU A 20 10.435 1.130 -4.392 1.00 0.00 H new ATOM 0 HD12 LEU A 20 11.104 0.503 -2.866 1.00 0.00 H new ATOM 0 HD13 LEU A 20 11.735 -0.085 -4.423 1.00 0.00 H new ATOM 0 HD21 LEU A 20 9.032 -0.212 -5.812 1.00 0.00 H new ATOM 0 HD22 LEU A 20 10.179 -1.569 -5.910 1.00 0.00 H new ATOM 0 HD23 LEU A 20 8.514 -1.851 -5.350 1.00 0.00 H new ATOM 334 N ILE A 21 11.587 -4.378 -1.329 1.00 0.00 N ATOM 335 CA ILE A 21 11.856 -5.766 -0.846 1.00 0.00 C ATOM 336 C ILE A 21 12.738 -5.617 0.437 1.00 0.00 C ATOM 337 O ILE A 21 12.241 -5.774 1.552 1.00 0.00 O ATOM 338 CB ILE A 21 12.415 -6.712 -1.977 1.00 0.00 C ATOM 339 CG1 ILE A 21 11.472 -6.809 -3.220 1.00 0.00 C ATOM 340 CG2 ILE A 21 12.703 -8.137 -1.433 1.00 0.00 C ATOM 341 CD1 ILE A 21 12.082 -7.451 -4.477 1.00 0.00 C ATOM 0 H ILE A 21 12.373 -3.963 -1.829 1.00 0.00 H new ATOM 0 HA ILE A 21 10.941 -6.292 -0.573 1.00 0.00 H new ATOM 0 HB ILE A 21 13.347 -6.253 -2.306 1.00 0.00 H new ATOM 0 HG12 ILE A 21 10.587 -7.379 -2.937 1.00 0.00 H new ATOM 0 HG13 ILE A 21 11.135 -5.804 -3.476 1.00 0.00 H new ATOM 0 HG21 ILE A 21 13.087 -8.763 -2.238 1.00 0.00 H new ATOM 0 HG22 ILE A 21 13.443 -8.079 -0.634 1.00 0.00 H new ATOM 0 HG23 ILE A 21 11.782 -8.571 -1.044 1.00 0.00 H new ATOM 0 HD11 ILE A 21 11.340 -7.466 -5.275 1.00 0.00 H new ATOM 0 HD12 ILE A 21 12.948 -6.872 -4.798 1.00 0.00 H new ATOM 0 HD13 ILE A 21 12.392 -8.471 -4.251 1.00 0.00 H new TER 353 ILE A 21