USER MOD reduce.3.24.130724 H: found=0, std=0, add=177, rem=0, adj=5 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+ 144:sc= 0.00166 (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) 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 90:sc= 0.676 USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 ASN :FLIP amide:sc= 0.999 F(o=0,f=1) 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 -20.621 -4.773 0.888 1.00 0.00 N ATOM 2 CA TYR A 1 -19.665 -3.661 0.615 1.00 0.00 C ATOM 3 C TYR A 1 -18.250 -4.161 1.014 1.00 0.00 C ATOM 4 O TYR A 1 -17.950 -4.325 2.203 1.00 0.00 O ATOM 5 CB TYR A 1 -20.045 -2.366 1.394 1.00 0.00 C ATOM 6 CG TYR A 1 -21.321 -1.653 0.905 1.00 0.00 C ATOM 7 CD1 TYR A 1 -21.272 -0.795 -0.200 1.00 0.00 C ATOM 8 CD2 TYR A 1 -22.545 -1.871 1.549 1.00 0.00 C ATOM 9 CE1 TYR A 1 -22.430 -0.169 -0.656 1.00 0.00 C ATOM 10 CE2 TYR A 1 -23.702 -1.245 1.090 1.00 0.00 C ATOM 11 CZ TYR A 1 -23.645 -0.394 -0.011 1.00 0.00 C ATOM 12 OH TYR A 1 -24.785 0.221 -0.463 1.00 0.00 O ATOM 0 H1 TYR A 1 -21.522 -4.380 1.227 1.00 0.00 H new ATOM 0 H2 TYR A 1 -20.785 -5.312 0.014 1.00 0.00 H new ATOM 0 H3 TYR A 1 -20.223 -5.403 1.613 1.00 0.00 H new ATOM 0 HA TYR A 1 -19.695 -3.395 -0.442 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -20.171 -2.619 2.447 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -19.211 -1.667 1.332 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -20.332 -0.618 -0.701 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -22.592 -2.527 2.405 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -22.386 0.491 -1.510 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -24.644 -1.420 1.588 1.00 0.00 H new ATOM 0 HH TYR A 1 -25.544 -0.044 0.097 1.00 0.00 H new ATOM 22 N ASP A 2 -17.392 -4.407 0.005 1.00 0.00 N ATOM 23 CA ASP A 2 -16.002 -4.890 0.217 1.00 0.00 C ATOM 24 C ASP A 2 -15.120 -4.273 -0.904 1.00 0.00 C ATOM 25 O ASP A 2 -15.245 -4.642 -2.078 1.00 0.00 O ATOM 26 CB ASP A 2 -15.970 -6.445 0.240 1.00 0.00 C ATOM 27 CG ASP A 2 -14.621 -7.046 0.660 1.00 0.00 C ATOM 28 OD1 ASP A 2 -14.302 -7.241 1.832 1.00 0.00 O ATOM 29 OD2 ASP A 2 -13.821 -7.333 -0.417 1.00 0.00 O ATOM 0 H ASP A 2 -17.635 -4.279 -0.977 1.00 0.00 H new ATOM 0 HA ASP A 2 -15.608 -4.574 1.183 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -16.741 -6.802 0.923 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -16.226 -6.816 -0.752 1.00 0.00 H new ATOM 35 N ASN A 3 -14.236 -3.331 -0.523 1.00 0.00 N ATOM 36 CA ASN A 3 -13.289 -2.671 -1.449 1.00 0.00 C ATOM 37 C ASN A 3 -12.025 -2.332 -0.615 1.00 0.00 C ATOM 38 O ASN A 3 -12.013 -1.363 0.154 1.00 0.00 O ATOM 39 CB ASN A 3 -13.869 -1.396 -2.132 1.00 0.00 C ATOM 40 CG ASN A 3 -14.943 -1.639 -3.210 1.00 0.00 C ATOM 41 OD1 ASN A 3 -16.142 -1.608 -2.934 1.00 0.00 O ATOM 42 ND2 ASN A 3 -14.541 -1.886 -4.448 1.00 0.00 N ATOM 0 H ASN A 3 -14.157 -3.003 0.440 1.00 0.00 H new ATOM 0 HA ASN A 3 -13.064 -3.345 -2.276 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -14.295 -0.756 -1.360 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -13.046 -0.844 -2.585 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -15.228 -2.053 -5.183 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -13.545 -1.909 -4.666 1.00 0.00 H new ATOM 49 N ILE A 4 -10.956 -3.135 -0.789 1.00 0.00 N ATOM 50 CA ILE A 4 -9.658 -2.955 -0.067 1.00 0.00 C ATOM 51 C ILE A 4 -8.677 -1.867 -0.664 1.00 0.00 C ATOM 52 O ILE A 4 -7.480 -1.887 -0.362 1.00 0.00 O ATOM 53 CB ILE A 4 -9.037 -4.386 0.158 1.00 0.00 C ATOM 54 CG1 ILE A 4 -8.009 -4.496 1.324 1.00 0.00 C ATOM 55 CG2 ILE A 4 -8.424 -4.980 -1.132 1.00 0.00 C ATOM 56 CD1 ILE A 4 -8.577 -4.243 2.730 1.00 0.00 C ATOM 0 H ILE A 4 -10.957 -3.928 -1.430 1.00 0.00 H new ATOM 0 HA ILE A 4 -9.856 -2.495 0.901 1.00 0.00 H new ATOM 0 HB ILE A 4 -9.902 -4.978 0.457 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -7.567 -5.492 1.303 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -7.203 -3.785 1.143 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -8.011 -5.966 -0.918 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -9.197 -5.068 -1.895 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -7.631 -4.325 -1.493 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -7.781 -4.344 3.468 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -8.992 -3.236 2.779 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -9.362 -4.969 2.942 1.00 0.00 H new ATOM 68 N LEU A 5 -9.174 -0.895 -1.459 1.00 0.00 N ATOM 69 CA LEU A 5 -8.356 0.182 -2.083 1.00 0.00 C ATOM 70 C LEU A 5 -7.756 1.230 -1.097 1.00 0.00 C ATOM 71 O LEU A 5 -6.617 1.654 -1.310 1.00 0.00 O ATOM 72 CB LEU A 5 -9.154 0.887 -3.228 1.00 0.00 C ATOM 73 CG LEU A 5 -9.298 0.122 -4.579 1.00 0.00 C ATOM 74 CD1 LEU A 5 -10.286 -1.064 -4.537 1.00 0.00 C ATOM 75 CD2 LEU A 5 -9.719 1.088 -5.706 1.00 0.00 C ATOM 0 H LEU A 5 -10.165 -0.830 -1.692 1.00 0.00 H new ATOM 0 HA LEU A 5 -7.488 -0.333 -2.494 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -10.155 1.105 -2.856 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -8.675 1.844 -3.433 1.00 0.00 H new ATOM 0 HG LEU A 5 -8.311 -0.297 -4.775 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -10.325 -1.540 -5.517 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -9.952 -1.789 -3.795 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -11.279 -0.701 -4.270 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -9.815 0.536 -6.641 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -10.676 1.545 -5.455 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -8.964 1.866 -5.819 1.00 0.00 H new ATOM 87 N VAL A 6 -8.497 1.645 -0.046 1.00 0.00 N ATOM 88 CA VAL A 6 -8.004 2.610 0.993 1.00 0.00 C ATOM 89 C VAL A 6 -6.755 2.043 1.755 1.00 0.00 C ATOM 90 O VAL A 6 -5.759 2.757 1.908 1.00 0.00 O ATOM 91 CB VAL A 6 -9.147 3.099 1.959 1.00 0.00 C ATOM 92 CG1 VAL A 6 -8.695 4.265 2.872 1.00 0.00 C ATOM 93 CG2 VAL A 6 -10.439 3.531 1.235 1.00 0.00 C ATOM 0 H VAL A 6 -9.453 1.328 0.116 1.00 0.00 H new ATOM 0 HA VAL A 6 -7.671 3.505 0.468 1.00 0.00 H new ATOM 0 HB VAL A 6 -9.367 2.217 2.561 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -9.521 4.563 3.517 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -7.854 3.942 3.485 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -8.391 5.112 2.257 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -11.177 3.854 1.969 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -10.218 4.355 0.556 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -10.836 2.690 0.667 1.00 0.00 H new ATOM 103 N LYS A 7 -6.818 0.772 2.204 1.00 0.00 N ATOM 104 CA LYS A 7 -5.692 0.083 2.896 1.00 0.00 C ATOM 105 C LYS A 7 -4.468 -0.204 1.967 1.00 0.00 C ATOM 106 O LYS A 7 -3.334 0.045 2.385 1.00 0.00 O ATOM 107 CB LYS A 7 -6.171 -1.224 3.599 1.00 0.00 C ATOM 108 CG LYS A 7 -7.328 -1.148 4.629 1.00 0.00 C ATOM 109 CD LYS A 7 -7.082 -0.195 5.817 1.00 0.00 C ATOM 110 CE LYS A 7 -8.228 -0.222 6.845 1.00 0.00 C ATOM 111 NZ LYS A 7 -7.969 0.698 7.967 1.00 0.00 N ATOM 0 H LYS A 7 -7.648 0.189 2.100 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.343 0.782 3.656 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -6.471 -1.925 2.820 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -5.309 -1.659 4.105 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -8.234 -0.833 4.112 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -7.514 -2.149 5.018 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -6.150 -0.469 6.311 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -6.958 0.821 5.443 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -9.163 0.052 6.356 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -8.353 -1.236 7.226 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -8.760 0.655 8.641 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -7.089 0.420 8.448 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -7.874 1.669 7.605 1.00 0.00 H new ATOM 124 N MET A 8 -4.686 -0.699 0.729 1.00 0.00 N ATOM 125 CA MET A 8 -3.601 -0.965 -0.254 1.00 0.00 C ATOM 126 C MET A 8 -2.861 0.289 -0.830 1.00 0.00 C ATOM 127 O MET A 8 -1.744 0.124 -1.328 1.00 0.00 O ATOM 128 CB MET A 8 -4.066 -1.915 -1.377 1.00 0.00 C ATOM 129 CG MET A 8 -4.539 -3.327 -0.975 1.00 0.00 C ATOM 130 SD MET A 8 -3.530 -4.028 0.352 1.00 0.00 S ATOM 131 CE MET A 8 -4.158 -5.718 0.401 1.00 0.00 C ATOM 0 H MET A 8 -5.616 -0.927 0.379 1.00 0.00 H new ATOM 0 HA MET A 8 -2.837 -1.463 0.342 1.00 0.00 H new ATOM 0 HB2 MET A 8 -4.882 -1.428 -1.911 1.00 0.00 H new ATOM 0 HB3 MET A 8 -3.244 -2.026 -2.084 1.00 0.00 H new ATOM 0 HG2 MET A 8 -5.580 -3.283 -0.654 1.00 0.00 H new ATOM 0 HG3 MET A 8 -4.501 -3.983 -1.845 1.00 0.00 H new ATOM 0 HE1 MET A 8 -3.632 -6.279 1.173 1.00 0.00 H new ATOM 0 HE2 MET A 8 -5.224 -5.703 0.626 1.00 0.00 H new ATOM 0 HE3 MET A 8 -3.997 -6.194 -0.566 1.00 0.00 H new ATOM 141 N PHE A 9 -3.436 1.515 -0.771 1.00 0.00 N ATOM 142 CA PHE A 9 -2.773 2.760 -1.251 1.00 0.00 C ATOM 143 C PHE A 9 -1.540 3.129 -0.364 1.00 0.00 C ATOM 144 O PHE A 9 -0.429 3.240 -0.889 1.00 0.00 O ATOM 145 CB PHE A 9 -3.845 3.883 -1.372 1.00 0.00 C ATOM 146 CG PHE A 9 -3.350 5.199 -2.003 1.00 0.00 C ATOM 147 CD1 PHE A 9 -3.267 5.331 -3.394 1.00 0.00 C ATOM 148 CD2 PHE A 9 -2.969 6.272 -1.188 1.00 0.00 C ATOM 149 CE1 PHE A 9 -2.809 6.518 -3.960 1.00 0.00 C ATOM 150 CE2 PHE A 9 -2.510 7.457 -1.758 1.00 0.00 C ATOM 151 CZ PHE A 9 -2.431 7.580 -3.143 1.00 0.00 C ATOM 0 H PHE A 9 -4.369 1.672 -0.391 1.00 0.00 H new ATOM 0 HA PHE A 9 -2.351 2.611 -2.245 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -4.678 3.505 -1.965 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -4.234 4.100 -0.377 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -3.559 4.509 -4.031 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -3.031 6.180 -0.114 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -2.747 6.615 -5.034 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -2.215 8.281 -1.125 1.00 0.00 H new ATOM 0 HZ PHE A 9 -2.076 8.500 -3.584 1.00 0.00 H new ATOM 161 N LYS A 10 -1.747 3.291 0.958 1.00 0.00 N ATOM 162 CA LYS A 10 -0.652 3.597 1.932 1.00 0.00 C ATOM 163 C LYS A 10 0.340 2.421 2.192 1.00 0.00 C ATOM 164 O LYS A 10 1.524 2.694 2.412 1.00 0.00 O ATOM 165 CB LYS A 10 -1.212 4.117 3.304 1.00 0.00 C ATOM 166 CG LYS A 10 -2.008 5.444 3.244 1.00 0.00 C ATOM 167 CD LYS A 10 -2.668 5.803 4.593 1.00 0.00 C ATOM 168 CE LYS A 10 -3.503 7.100 4.586 1.00 0.00 C ATOM 169 NZ LYS A 10 -2.683 8.323 4.481 1.00 0.00 N ATOM 0 H LYS A 10 -2.668 3.216 1.390 1.00 0.00 H new ATOM 0 HA LYS A 10 -0.083 4.386 1.441 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -1.856 3.347 3.728 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -0.376 4.247 3.991 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -1.339 6.251 2.945 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.778 5.367 2.476 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.311 4.977 4.897 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -1.888 5.895 5.349 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -4.204 7.068 3.752 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -4.097 7.146 5.499 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -3.303 9.158 4.482 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -2.032 8.375 5.290 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -2.136 8.299 3.597 1.00 0.00 H new ATOM 182 N THR A 11 -0.108 1.143 2.173 1.00 0.00 N ATOM 183 CA THR A 11 0.768 -0.046 2.360 1.00 0.00 C ATOM 184 C THR A 11 1.820 -0.170 1.209 1.00 0.00 C ATOM 185 O THR A 11 3.022 -0.209 1.480 1.00 0.00 O ATOM 186 CB THR A 11 -0.105 -1.322 2.577 1.00 0.00 C ATOM 187 OG1 THR A 11 -0.998 -1.133 3.672 1.00 0.00 O ATOM 188 CG2 THR A 11 0.703 -2.593 2.884 1.00 0.00 C ATOM 0 H THR A 11 -1.089 0.904 2.027 1.00 0.00 H new ATOM 0 HA THR A 11 1.363 0.077 3.265 1.00 0.00 H new ATOM 0 HB THR A 11 -0.628 -1.462 1.631 1.00 0.00 H new ATOM 0 HG1 THR A 11 -1.838 -0.748 3.346 1.00 0.00 H new ATOM 0 HG21 THR A 11 0.022 -3.433 3.021 1.00 0.00 H new ATOM 0 HG22 THR A 11 1.378 -2.805 2.054 1.00 0.00 H new ATOM 0 HG23 THR A 11 1.283 -2.444 3.795 1.00 0.00 H new ATOM 196 N ASN A 12 1.352 -0.198 -0.054 1.00 0.00 N ATOM 197 CA ASN A 12 2.210 -0.261 -1.262 1.00 0.00 C ATOM 198 C ASN A 12 3.157 0.975 -1.445 1.00 0.00 C ATOM 199 O ASN A 12 4.312 0.775 -1.831 1.00 0.00 O ATOM 200 CB ASN A 12 1.278 -0.500 -2.491 1.00 0.00 C ATOM 201 CG ASN A 12 2.006 -0.879 -3.797 1.00 0.00 C ATOM 202 OD1 ASN A 12 2.339 -0.020 -4.614 1.00 0.00 O ATOM 203 ND2 ASN A 12 2.269 -2.158 -4.019 1.00 0.00 N ATOM 0 H ASN A 12 0.356 -0.177 -0.271 1.00 0.00 H new ATOM 0 HA ASN A 12 2.909 -1.090 -1.152 1.00 0.00 H new ATOM 0 HB2 ASN A 12 0.571 -1.292 -2.244 1.00 0.00 H new ATOM 0 HB3 ASN A 12 0.695 0.404 -2.667 1.00 0.00 H new ATOM 0 HD21 ASN A 12 2.751 -2.439 -4.873 1.00 0.00 H new ATOM 0 HD22 ASN A 12 1.989 -2.862 -3.336 1.00 0.00 H new ATOM 210 N GLU A 13 2.694 2.220 -1.170 1.00 0.00 N ATOM 211 CA GLU A 13 3.524 3.447 -1.267 1.00 0.00 C ATOM 212 C GLU A 13 4.702 3.488 -0.245 1.00 0.00 C ATOM 213 O GLU A 13 5.851 3.660 -0.657 1.00 0.00 O ATOM 214 CB GLU A 13 2.593 4.694 -1.206 1.00 0.00 C ATOM 215 CG GLU A 13 3.254 6.073 -1.443 1.00 0.00 C ATOM 216 CD GLU A 13 3.878 6.254 -2.831 1.00 0.00 C ATOM 217 OE1 GLU A 13 5.074 6.081 -3.063 1.00 0.00 O ATOM 218 OE2 GLU A 13 2.952 6.625 -3.773 1.00 0.00 O ATOM 0 H GLU A 13 1.735 2.402 -0.875 1.00 0.00 H new ATOM 0 HA GLU A 13 4.034 3.446 -2.231 1.00 0.00 H new ATOM 0 HB2 GLU A 13 1.803 4.564 -1.946 1.00 0.00 H new ATOM 0 HB3 GLU A 13 2.113 4.711 -0.228 1.00 0.00 H new ATOM 0 HG2 GLU A 13 2.505 6.850 -1.292 1.00 0.00 H new ATOM 0 HG3 GLU A 13 4.027 6.225 -0.690 1.00 0.00 H new ATOM 226 N ASN A 14 4.409 3.307 1.058 1.00 0.00 N ATOM 227 CA ASN A 14 5.421 3.274 2.149 1.00 0.00 C ATOM 228 C ASN A 14 6.509 2.161 2.007 1.00 0.00 C ATOM 229 O ASN A 14 7.702 2.462 2.108 1.00 0.00 O ATOM 230 CB ASN A 14 4.673 3.235 3.513 1.00 0.00 C ATOM 231 CG ASN A 14 5.552 3.514 4.750 1.00 0.00 C ATOM 232 OD1 ASN A 14 5.933 4.653 5.019 1.00 0.00 O ATOM 233 ND2 ASN A 14 5.888 2.490 5.521 1.00 0.00 N ATOM 0 H ASN A 14 3.454 3.178 1.393 1.00 0.00 H new ATOM 0 HA ASN A 14 6.014 4.186 2.082 1.00 0.00 H new ATOM 0 HB2 ASN A 14 3.866 3.967 3.488 1.00 0.00 H new ATOM 0 HB3 ASN A 14 4.211 2.254 3.629 1.00 0.00 H new ATOM 0 HD21 ASN A 14 6.468 2.642 6.346 1.00 0.00 H new ATOM 0 HD22 ASN A 14 5.567 1.550 5.289 1.00 0.00 H new ATOM 240 N ASN A 15 6.091 0.903 1.771 1.00 0.00 N ATOM 241 CA ASN A 15 7.005 -0.254 1.567 1.00 0.00 C ATOM 242 C ASN A 15 7.912 -0.168 0.299 1.00 0.00 C ATOM 243 O ASN A 15 9.071 -0.583 0.377 1.00 0.00 O ATOM 244 CB ASN A 15 6.207 -1.595 1.584 1.00 0.00 C ATOM 245 CG ASN A 15 5.680 -2.028 2.970 1.00 0.00 C ATOM 246 OD1 ASN A 15 6.479 -2.752 3.741 1.00 0.00 O flip ATOM 247 ND2 ASN A 15 4.555 -1.718 3.358 1.00 0.00 N flip ATOM 0 H ASN A 15 5.104 0.652 1.715 1.00 0.00 H new ATOM 0 HA ASN A 15 7.696 -0.220 2.410 1.00 0.00 H new ATOM 0 HB2 ASN A 15 5.361 -1.505 0.903 1.00 0.00 H new ATOM 0 HB3 ASN A 15 6.847 -2.386 1.193 1.00 0.00 H new ATOM 0 HD21 ASN A 15 3.945 -1.161 2.760 1.00 0.00 H new ATOM 0 HD22 ASN A 15 4.232 -2.018 4.278 1.00 0.00 H new ATOM 254 N ASP A 16 7.394 0.343 -0.841 1.00 0.00 N ATOM 255 CA ASP A 16 8.163 0.523 -2.096 1.00 0.00 C ATOM 256 C ASP A 16 8.646 2.006 -2.282 1.00 0.00 C ATOM 257 O ASP A 16 8.495 2.611 -3.348 1.00 0.00 O ATOM 258 CB ASP A 16 7.297 -0.045 -3.259 1.00 0.00 C ATOM 259 CG ASP A 16 8.057 -0.302 -4.567 1.00 0.00 C ATOM 260 OD1 ASP A 16 8.067 0.486 -5.512 1.00 0.00 O ATOM 261 OD2 ASP A 16 8.716 -1.505 -4.556 1.00 0.00 O ATOM 0 H ASP A 16 6.423 0.645 -0.918 1.00 0.00 H new ATOM 0 HA ASP A 16 9.099 -0.036 -2.073 1.00 0.00 H new ATOM 0 HB2 ASP A 16 6.843 -0.980 -2.931 1.00 0.00 H new ATOM 0 HB3 ASP A 16 6.483 0.652 -3.460 1.00 0.00 H new ATOM 267 N LYS A 17 9.268 2.564 -1.227 1.00 0.00 N ATOM 268 CA LYS A 17 9.845 3.919 -1.176 1.00 0.00 C ATOM 269 C LYS A 17 11.028 3.828 -0.168 1.00 0.00 C ATOM 270 O LYS A 17 12.183 3.979 -0.579 1.00 0.00 O ATOM 271 CB LYS A 17 8.737 4.977 -0.893 1.00 0.00 C ATOM 272 CG LYS A 17 9.154 6.463 -0.855 1.00 0.00 C ATOM 273 CD LYS A 17 9.813 6.889 0.474 1.00 0.00 C ATOM 274 CE LYS A 17 10.043 8.403 0.642 1.00 0.00 C ATOM 275 NZ LYS A 17 8.796 9.162 0.856 1.00 0.00 N ATOM 0 H LYS A 17 9.387 2.060 -0.348 1.00 0.00 H new ATOM 0 HA LYS A 17 10.253 4.275 -2.122 1.00 0.00 H new ATOM 0 HB2 LYS A 17 7.965 4.865 -1.654 1.00 0.00 H new ATOM 0 HB3 LYS A 17 8.278 4.733 0.065 1.00 0.00 H new ATOM 0 HG2 LYS A 17 9.848 6.657 -1.673 1.00 0.00 H new ATOM 0 HG3 LYS A 17 8.274 7.083 -1.029 1.00 0.00 H new ATOM 0 HD2 LYS A 17 9.190 6.540 1.297 1.00 0.00 H new ATOM 0 HD3 LYS A 17 10.773 6.381 0.563 1.00 0.00 H new ATOM 0 HE2 LYS A 17 10.712 8.570 1.486 1.00 0.00 H new ATOM 0 HE3 LYS A 17 10.547 8.788 -0.245 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 9.018 10.172 0.962 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 8.165 9.030 0.040 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 8.325 8.819 1.717 1.00 0.00 H new ATOM 288 N SER A 18 10.744 3.586 1.133 1.00 0.00 N ATOM 289 CA SER A 18 11.790 3.427 2.187 1.00 0.00 C ATOM 290 C SER A 18 12.615 2.111 2.009 1.00 0.00 C ATOM 291 O SER A 18 13.846 2.181 1.946 1.00 0.00 O ATOM 292 CB SER A 18 11.169 3.553 3.612 1.00 0.00 C ATOM 293 OG SER A 18 12.200 3.646 4.588 1.00 0.00 O ATOM 0 H SER A 18 9.792 3.495 1.487 1.00 0.00 H new ATOM 0 HA SER A 18 12.502 4.244 2.070 1.00 0.00 H new ATOM 0 HB2 SER A 18 10.530 4.434 3.662 1.00 0.00 H new ATOM 0 HB3 SER A 18 10.538 2.689 3.820 1.00 0.00 H new ATOM 0 HG SER A 18 11.800 3.727 5.479 1.00 0.00 H new ATOM 299 N GLU A 19 11.945 0.944 1.922 1.00 0.00 N ATOM 300 CA GLU A 19 12.603 -0.368 1.703 1.00 0.00 C ATOM 301 C GLU A 19 12.431 -0.771 0.202 1.00 0.00 C ATOM 302 O GLU A 19 11.682 -1.691 -0.141 1.00 0.00 O ATOM 303 CB GLU A 19 12.025 -1.380 2.736 1.00 0.00 C ATOM 304 CG GLU A 19 12.746 -2.735 2.803 1.00 0.00 C ATOM 305 CD GLU A 19 14.181 -2.689 3.340 1.00 0.00 C ATOM 306 OE1 GLU A 19 15.175 -2.676 2.615 1.00 0.00 O ATOM 307 OE2 GLU A 19 14.222 -2.663 4.711 1.00 0.00 O ATOM 0 H GLU A 19 10.930 0.881 2.001 1.00 0.00 H new ATOM 0 HA GLU A 19 13.679 -0.341 1.876 1.00 0.00 H new ATOM 0 HB2 GLU A 19 12.055 -0.922 3.725 1.00 0.00 H new ATOM 0 HB3 GLU A 19 10.976 -1.557 2.499 1.00 0.00 H new ATOM 0 HG2 GLU A 19 12.162 -3.408 3.431 1.00 0.00 H new ATOM 0 HG3 GLU A 19 12.764 -3.168 1.803 1.00 0.00 H new ATOM 315 N LEU A 20 13.160 -0.061 -0.682 1.00 0.00 N ATOM 316 CA LEU A 20 13.141 -0.301 -2.156 1.00 0.00 C ATOM 317 C LEU A 20 14.184 -1.394 -2.546 1.00 0.00 C ATOM 318 O LEU A 20 13.781 -2.489 -2.953 1.00 0.00 O ATOM 319 CB LEU A 20 13.296 1.057 -2.937 1.00 0.00 C ATOM 320 CG LEU A 20 13.005 0.997 -4.464 1.00 0.00 C ATOM 321 CD1 LEU A 20 11.516 0.760 -4.784 1.00 0.00 C ATOM 322 CD2 LEU A 20 13.492 2.281 -5.165 1.00 0.00 C ATOM 0 H LEU A 20 13.782 0.698 -0.403 1.00 0.00 H new ATOM 0 HA LEU A 20 12.173 -0.702 -2.455 1.00 0.00 H new ATOM 0 HB2 LEU A 20 12.627 1.791 -2.487 1.00 0.00 H new ATOM 0 HB3 LEU A 20 14.313 1.422 -2.794 1.00 0.00 H new ATOM 0 HG LEU A 20 13.559 0.139 -4.846 1.00 0.00 H new ATOM 0 HD11 LEU A 20 11.377 0.728 -5.865 1.00 0.00 H new ATOM 0 HD12 LEU A 20 11.197 -0.187 -4.349 1.00 0.00 H new ATOM 0 HD13 LEU A 20 10.920 1.571 -4.365 1.00 0.00 H new ATOM 0 HD21 LEU A 20 13.278 2.217 -6.232 1.00 0.00 H new ATOM 0 HD22 LEU A 20 12.977 3.144 -4.743 1.00 0.00 H new ATOM 0 HD23 LEU A 20 14.566 2.392 -5.016 1.00 0.00 H new ATOM 334 N ILE A 21 15.496 -1.107 -2.410 1.00 0.00 N ATOM 335 CA ILE A 21 16.585 -2.094 -2.711 1.00 0.00 C ATOM 336 C ILE A 21 16.781 -3.152 -1.572 1.00 0.00 C ATOM 337 O ILE A 21 16.789 -4.353 -1.842 1.00 0.00 O ATOM 338 CB ILE A 21 17.913 -1.411 -3.225 1.00 0.00 C ATOM 339 CG1 ILE A 21 18.854 -2.381 -4.005 1.00 0.00 C ATOM 340 CG2 ILE A 21 18.767 -0.690 -2.145 1.00 0.00 C ATOM 341 CD1 ILE A 21 18.314 -2.911 -5.344 1.00 0.00 C ATOM 0 H ILE A 21 15.840 -0.200 -2.093 1.00 0.00 H new ATOM 0 HA ILE A 21 16.245 -2.682 -3.564 1.00 0.00 H new ATOM 0 HB ILE A 21 17.512 -0.651 -3.895 1.00 0.00 H new ATOM 0 HG12 ILE A 21 19.797 -1.868 -4.194 1.00 0.00 H new ATOM 0 HG13 ILE A 21 19.078 -3.233 -3.363 1.00 0.00 H new ATOM 0 HG21 ILE A 21 19.653 -0.259 -2.610 1.00 0.00 H new ATOM 0 HG22 ILE A 21 18.177 0.102 -1.684 1.00 0.00 H new ATOM 0 HG23 ILE A 21 19.070 -1.407 -1.382 1.00 0.00 H new ATOM 0 HD11 ILE A 21 19.051 -3.574 -5.797 1.00 0.00 H new ATOM 0 HD12 ILE A 21 17.389 -3.461 -5.171 1.00 0.00 H new ATOM 0 HD13 ILE A 21 18.119 -2.074 -6.015 1.00 0.00 H new TER 353 ILE A 21