USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 223 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 MET CE :methyl 172:sc= 0 (180deg=-0.0667) USER MOD Single : A 1 MET N :NH3+ 178:sc= 1.23 (180deg=1.16) USER MOD Single : A 3 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 SER OG : rot 65:sc= 1.24 USER MOD Single : A 8 THR OG1 : rot 73:sc= 1.23 USER MOD Single : A 14 LYS NZ :NH3+ 150:sc= 1.2 (180deg=0.752) USER MOD Single : A 19 THR OG1 : rot 80:sc= 1.19 USER MOD Single : A 21 ASN : amide:sc= -0.0131 K(o=-0.013,f=-1.5) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot -4:sc= 1.23 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -18.586 1.232 -1.123 1.00 0.00 N ATOM 2 CA MET A 1 -17.949 2.543 -1.403 1.00 0.00 C ATOM 3 C MET A 1 -16.776 2.748 -0.433 1.00 0.00 C ATOM 4 O MET A 1 -15.657 2.292 -0.710 1.00 0.00 O ATOM 5 CB MET A 1 -18.986 3.709 -1.391 1.00 0.00 C ATOM 6 CG MET A 1 -19.934 3.673 -2.622 1.00 0.00 C ATOM 7 SD MET A 1 -21.081 5.091 -2.590 1.00 0.00 S ATOM 8 CE MET A 1 -20.049 6.573 -2.826 1.00 0.00 C ATOM 0 H1 MET A 1 -19.403 1.101 -1.754 1.00 0.00 H new ATOM 0 H2 MET A 1 -17.897 0.470 -1.285 1.00 0.00 H new ATOM 0 H3 MET A 1 -18.905 1.205 -0.134 1.00 0.00 H new ATOM 0 HA MET A 1 -17.545 2.546 -2.416 1.00 0.00 H new ATOM 0 HB2 MET A 1 -19.579 3.655 -0.478 1.00 0.00 H new ATOM 0 HB3 MET A 1 -18.457 4.662 -1.371 1.00 0.00 H new ATOM 0 HG2 MET A 1 -19.347 3.693 -3.540 1.00 0.00 H new ATOM 0 HG3 MET A 1 -20.499 2.741 -2.626 1.00 0.00 H new ATOM 0 HE1 MET A 1 -20.689 7.445 -2.959 1.00 0.00 H new ATOM 0 HE2 MET A 1 -19.415 6.718 -1.951 1.00 0.00 H new ATOM 0 HE3 MET A 1 -19.424 6.444 -3.710 1.00 0.00 H new ATOM 17 N ALA A 2 -16.959 3.417 0.731 1.00 0.00 N ATOM 18 CA ALA A 2 -15.848 3.715 1.673 1.00 0.00 C ATOM 19 C ALA A 2 -15.051 2.465 2.055 1.00 0.00 C ATOM 20 O ALA A 2 -13.818 2.461 2.041 1.00 0.00 O ATOM 21 CB ALA A 2 -16.348 4.434 2.956 1.00 0.00 C ATOM 0 H ALA A 2 -17.867 3.762 1.042 1.00 0.00 H new ATOM 0 HA ALA A 2 -15.181 4.389 1.136 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -15.503 4.632 3.615 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -16.824 5.376 2.683 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -17.069 3.799 3.471 1.00 0.00 H new ATOM 27 N GLN A 3 -15.735 1.343 2.390 1.00 0.00 N ATOM 28 CA GLN A 3 -15.054 0.054 2.674 1.00 0.00 C ATOM 29 C GLN A 3 -14.195 -0.412 1.491 1.00 0.00 C ATOM 30 O GLN A 3 -13.072 -0.891 1.666 1.00 0.00 O ATOM 31 CB GLN A 3 -16.055 -1.071 3.064 1.00 0.00 C ATOM 32 CG GLN A 3 -16.799 -0.756 4.392 1.00 0.00 C ATOM 33 CD GLN A 3 -17.738 -1.916 4.753 1.00 0.00 C ATOM 34 OE1 GLN A 3 -18.909 -1.915 4.366 1.00 0.00 O ATOM 35 NE2 GLN A 3 -17.293 -2.966 5.495 1.00 0.00 N ATOM 0 H GLN A 3 -16.751 1.304 2.470 1.00 0.00 H new ATOM 0 HA GLN A 3 -14.404 0.245 3.528 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -16.783 -1.202 2.263 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -15.518 -2.014 3.164 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -16.078 -0.597 5.194 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -17.370 0.167 4.289 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -16.328 -2.985 5.824 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -17.925 -3.734 5.722 1.00 0.00 H new ATOM 44 N ASP A 4 -14.695 -0.281 0.236 1.00 0.00 N ATOM 45 CA ASP A 4 -13.938 -0.665 -0.985 1.00 0.00 C ATOM 46 C ASP A 4 -12.758 0.282 -1.233 1.00 0.00 C ATOM 47 O ASP A 4 -11.651 -0.143 -1.582 1.00 0.00 O ATOM 48 CB ASP A 4 -14.864 -0.712 -2.232 1.00 0.00 C ATOM 49 CG ASP A 4 -16.063 -1.626 -1.947 1.00 0.00 C ATOM 50 OD1 ASP A 4 -16.062 -2.807 -2.267 1.00 0.00 O ATOM 51 OD2 ASP A 4 -17.148 -1.152 -1.304 1.00 0.00 O ATOM 0 H ASP A 4 -15.625 0.090 0.042 1.00 0.00 H new ATOM 0 HA ASP A 4 -13.541 -1.666 -0.816 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -15.209 0.292 -2.479 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -14.310 -1.080 -3.096 1.00 0.00 H new ATOM 57 N ILE A 5 -12.960 1.609 -1.050 1.00 0.00 N ATOM 58 CA ILE A 5 -11.869 2.615 -1.115 1.00 0.00 C ATOM 59 C ILE A 5 -10.806 2.299 -0.056 1.00 0.00 C ATOM 60 O ILE A 5 -9.602 2.280 -0.336 1.00 0.00 O ATOM 61 CB ILE A 5 -12.413 4.075 -0.980 1.00 0.00 C ATOM 62 CG1 ILE A 5 -13.304 4.438 -2.212 1.00 0.00 C ATOM 63 CG2 ILE A 5 -11.241 5.091 -0.837 1.00 0.00 C ATOM 64 CD1 ILE A 5 -14.156 5.715 -1.982 1.00 0.00 C ATOM 0 H ILE A 5 -13.877 2.012 -0.854 1.00 0.00 H new ATOM 0 HA ILE A 5 -11.403 2.555 -2.098 1.00 0.00 H new ATOM 0 HB ILE A 5 -13.024 4.132 -0.079 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -12.667 4.584 -3.085 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -13.965 3.601 -2.436 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -11.643 6.100 -0.745 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -10.657 4.850 0.051 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -10.601 5.035 -1.718 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -14.754 5.918 -2.870 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -14.815 5.563 -1.127 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -13.498 6.561 -1.787 1.00 0.00 H new ATOM 76 N ILE A 6 -11.213 2.021 1.202 1.00 0.00 N ATOM 77 CA ILE A 6 -10.274 1.654 2.295 1.00 0.00 C ATOM 78 C ILE A 6 -9.568 0.333 1.968 1.00 0.00 C ATOM 79 O ILE A 6 -8.348 0.206 2.121 1.00 0.00 O ATOM 80 CB ILE A 6 -10.992 1.612 3.684 1.00 0.00 C ATOM 81 CG1 ILE A 6 -11.397 3.058 4.120 1.00 0.00 C ATOM 82 CG2 ILE A 6 -10.083 0.962 4.768 1.00 0.00 C ATOM 83 CD1 ILE A 6 -12.466 3.062 5.247 1.00 0.00 C ATOM 0 H ILE A 6 -12.191 2.043 1.491 1.00 0.00 H new ATOM 0 HA ILE A 6 -9.512 2.430 2.368 1.00 0.00 H new ATOM 0 HB ILE A 6 -11.889 1.001 3.584 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -10.511 3.592 4.462 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -11.782 3.600 3.256 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -10.609 0.947 5.723 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -9.837 -0.058 4.473 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -9.165 1.542 4.869 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -12.711 4.090 5.512 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -13.364 2.553 4.898 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -12.073 2.545 6.123 1.00 0.00 H new ATOM 95 N SER A 7 -10.303 -0.697 1.494 1.00 0.00 N ATOM 96 CA SER A 7 -9.697 -1.981 1.053 1.00 0.00 C ATOM 97 C SER A 7 -8.667 -1.757 -0.061 1.00 0.00 C ATOM 98 O SER A 7 -7.543 -2.274 -0.024 1.00 0.00 O ATOM 99 CB SER A 7 -10.768 -3.009 0.587 1.00 0.00 C ATOM 100 OG SER A 7 -11.723 -3.271 1.623 1.00 0.00 O ATOM 0 H SER A 7 -11.319 -0.668 1.405 1.00 0.00 H new ATOM 0 HA SER A 7 -9.190 -2.398 1.924 1.00 0.00 H new ATOM 0 HB2 SER A 7 -11.281 -2.628 -0.296 1.00 0.00 H new ATOM 0 HB3 SER A 7 -10.280 -3.939 0.295 1.00 0.00 H new ATOM 0 HG SER A 7 -12.226 -2.453 1.819 1.00 0.00 H new ATOM 106 N THR A 8 -9.025 -0.957 -1.092 1.00 0.00 N ATOM 107 CA THR A 8 -8.105 -0.590 -2.196 1.00 0.00 C ATOM 108 C THR A 8 -6.892 0.151 -1.609 1.00 0.00 C ATOM 109 O THR A 8 -5.745 -0.220 -1.895 1.00 0.00 O ATOM 110 CB THR A 8 -8.814 0.296 -3.267 1.00 0.00 C ATOM 111 OG1 THR A 8 -9.992 -0.364 -3.758 1.00 0.00 O ATOM 112 CG2 THR A 8 -7.863 0.591 -4.460 1.00 0.00 C ATOM 0 H THR A 8 -9.955 -0.549 -1.183 1.00 0.00 H new ATOM 0 HA THR A 8 -7.780 -1.502 -2.696 1.00 0.00 H new ATOM 0 HB THR A 8 -9.091 1.237 -2.792 1.00 0.00 H new ATOM 0 HG1 THR A 8 -10.689 -0.345 -3.069 1.00 0.00 H new ATOM 0 HG21 THR A 8 -8.380 1.210 -5.193 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.979 1.117 -4.099 1.00 0.00 H new ATOM 0 HG23 THR A 8 -7.562 -0.347 -4.926 1.00 0.00 H new ATOM 120 N ILE A 9 -7.066 1.198 -0.759 1.00 0.00 N ATOM 121 CA ILE A 9 -5.912 1.856 -0.089 1.00 0.00 C ATOM 122 C ILE A 9 -5.085 0.828 0.689 1.00 0.00 C ATOM 123 O ILE A 9 -3.849 0.857 0.656 1.00 0.00 O ATOM 124 CB ILE A 9 -6.350 3.060 0.807 1.00 0.00 C ATOM 125 CG1 ILE A 9 -6.888 4.226 -0.085 1.00 0.00 C ATOM 126 CG2 ILE A 9 -5.166 3.563 1.687 1.00 0.00 C ATOM 127 CD1 ILE A 9 -7.678 5.284 0.730 1.00 0.00 C ATOM 0 H ILE A 9 -7.975 1.598 -0.525 1.00 0.00 H new ATOM 0 HA ILE A 9 -5.276 2.279 -0.867 1.00 0.00 H new ATOM 0 HB ILE A 9 -7.146 2.719 1.469 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -6.051 4.710 -0.587 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -7.532 3.816 -0.863 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -5.499 4.401 2.300 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -4.823 2.754 2.333 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.347 3.886 1.045 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -8.029 6.071 0.062 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -8.533 4.809 1.211 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -7.028 5.717 1.491 1.00 0.00 H new ATOM 139 N GLY A 10 -5.714 -0.136 1.392 1.00 0.00 N ATOM 140 CA GLY A 10 -4.985 -1.255 2.029 1.00 0.00 C ATOM 141 C GLY A 10 -4.151 -2.040 1.013 1.00 0.00 C ATOM 142 O GLY A 10 -2.960 -2.307 1.213 1.00 0.00 O ATOM 0 H GLY A 10 -6.724 -0.163 1.534 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -4.333 -0.866 2.811 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -5.697 -1.925 2.511 1.00 0.00 H new ATOM 146 N ASP A 11 -4.747 -2.427 -0.134 1.00 0.00 N ATOM 147 CA ASP A 11 -4.000 -3.116 -1.219 1.00 0.00 C ATOM 148 C ASP A 11 -2.829 -2.270 -1.734 1.00 0.00 C ATOM 149 O ASP A 11 -1.707 -2.759 -1.916 1.00 0.00 O ATOM 150 CB ASP A 11 -4.930 -3.552 -2.387 1.00 0.00 C ATOM 151 CG ASP A 11 -6.074 -4.453 -1.900 1.00 0.00 C ATOM 152 OD1 ASP A 11 -5.902 -5.319 -1.047 1.00 0.00 O ATOM 153 OD2 ASP A 11 -7.316 -4.324 -2.397 1.00 0.00 O ATOM 0 H ASP A 11 -5.735 -2.278 -0.337 1.00 0.00 H new ATOM 0 HA ASP A 11 -3.584 -4.022 -0.779 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -5.345 -2.668 -2.871 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -4.345 -4.082 -3.139 1.00 0.00 H new ATOM 159 N LEU A 12 -3.028 -0.950 -1.956 1.00 0.00 N ATOM 160 CA LEU A 12 -1.896 -0.034 -2.262 1.00 0.00 C ATOM 161 C LEU A 12 -0.849 -0.100 -1.140 1.00 0.00 C ATOM 162 O LEU A 12 0.351 -0.288 -1.387 1.00 0.00 O ATOM 163 CB LEU A 12 -2.341 1.439 -2.508 1.00 0.00 C ATOM 164 CG LEU A 12 -3.308 1.616 -3.720 1.00 0.00 C ATOM 165 CD1 LEU A 12 -3.797 3.090 -3.792 1.00 0.00 C ATOM 166 CD2 LEU A 12 -2.635 1.216 -5.064 1.00 0.00 C ATOM 0 H LEU A 12 -3.942 -0.498 -1.931 1.00 0.00 H new ATOM 0 HA LEU A 12 -1.457 -0.379 -3.198 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.829 1.815 -1.609 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.455 2.053 -2.670 1.00 0.00 H new ATOM 0 HG LEU A 12 -4.158 0.951 -3.566 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.472 3.208 -4.640 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -4.323 3.344 -2.872 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -2.940 3.752 -3.915 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.343 1.355 -5.881 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -1.759 1.842 -5.233 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -2.330 0.170 -5.021 1.00 0.00 H new ATOM 178 N VAL A 13 -1.275 0.026 0.135 1.00 0.00 N ATOM 179 CA VAL A 13 -0.411 -0.109 1.336 1.00 0.00 C ATOM 180 C VAL A 13 0.374 -1.428 1.341 1.00 0.00 C ATOM 181 O VAL A 13 1.570 -1.441 1.661 1.00 0.00 O ATOM 182 CB VAL A 13 -1.217 0.148 2.651 1.00 0.00 C ATOM 183 CG1 VAL A 13 -0.533 -0.451 3.908 1.00 0.00 C ATOM 184 CG2 VAL A 13 -1.442 1.675 2.856 1.00 0.00 C ATOM 0 H VAL A 13 -2.247 0.228 0.367 1.00 0.00 H new ATOM 0 HA VAL A 13 0.347 0.673 1.290 1.00 0.00 H new ATOM 0 HB VAL A 13 -2.174 -0.359 2.532 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -1.140 -0.240 4.788 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -0.431 -1.530 3.788 1.00 0.00 H new ATOM 0 HG13 VAL A 13 0.454 -0.005 4.032 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -2.004 1.840 3.775 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -0.478 2.179 2.925 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.002 2.077 2.011 1.00 0.00 H new ATOM 194 N LYS A 14 -0.228 -2.579 0.970 1.00 0.00 N ATOM 195 CA LYS A 14 0.541 -3.848 0.806 1.00 0.00 C ATOM 196 C LYS A 14 1.731 -3.622 -0.135 1.00 0.00 C ATOM 197 O LYS A 14 2.877 -3.993 0.158 1.00 0.00 O ATOM 198 CB LYS A 14 -0.288 -5.041 0.240 1.00 0.00 C ATOM 199 CG LYS A 14 -1.458 -5.483 1.160 1.00 0.00 C ATOM 200 CD LYS A 14 -2.405 -6.460 0.406 1.00 0.00 C ATOM 201 CE LYS A 14 -3.721 -6.679 1.203 1.00 0.00 C ATOM 202 NZ LYS A 14 -4.710 -7.417 0.384 1.00 0.00 N ATOM 0 H LYS A 14 -1.226 -2.664 0.780 1.00 0.00 H new ATOM 0 HA LYS A 14 0.856 -4.118 1.814 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.689 -4.762 -0.734 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.377 -5.890 0.080 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.063 -5.967 2.053 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -2.018 -4.609 1.492 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -2.635 -6.061 -0.582 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.903 -7.416 0.255 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.511 -7.234 2.117 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -4.135 -5.716 1.503 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -5.322 -7.983 1.006 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -5.291 -6.741 -0.151 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.212 -8.046 -0.278 1.00 0.00 H new ATOM 215 N TRP A 15 1.480 -2.989 -1.306 1.00 0.00 N ATOM 216 CA TRP A 15 2.527 -2.774 -2.338 1.00 0.00 C ATOM 217 C TRP A 15 3.560 -1.749 -1.850 1.00 0.00 C ATOM 218 O TRP A 15 4.772 -1.937 -2.021 1.00 0.00 O ATOM 219 CB TRP A 15 1.932 -2.363 -3.718 1.00 0.00 C ATOM 220 CG TRP A 15 0.605 -3.068 -4.048 1.00 0.00 C ATOM 221 CD1 TRP A 15 -0.437 -2.476 -4.690 1.00 0.00 C ATOM 222 CD2 TRP A 15 0.166 -4.411 -3.735 1.00 0.00 C ATOM 223 NE1 TRP A 15 -1.511 -3.330 -4.766 1.00 0.00 N ATOM 224 CE2 TRP A 15 -1.146 -4.514 -4.180 1.00 0.00 C ATOM 225 CE3 TRP A 15 0.799 -5.506 -3.104 1.00 0.00 C ATOM 226 CZ2 TRP A 15 -1.897 -5.693 -3.993 1.00 0.00 C ATOM 227 CZ3 TRP A 15 0.062 -6.662 -2.915 1.00 0.00 C ATOM 228 CH2 TRP A 15 -1.282 -6.755 -3.352 1.00 0.00 C ATOM 0 H TRP A 15 0.564 -2.619 -1.561 1.00 0.00 H new ATOM 0 HA TRP A 15 3.029 -3.729 -2.492 1.00 0.00 H new ATOM 0 HB2 TRP A 15 1.774 -1.285 -3.730 1.00 0.00 H new ATOM 0 HB3 TRP A 15 2.658 -2.588 -4.499 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -0.423 -1.471 -5.086 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -2.418 -3.120 -5.184 1.00 0.00 H new ATOM 0 HE3 TRP A 15 1.827 -5.442 -2.779 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -2.918 -5.765 -4.338 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 0.520 -7.509 -2.425 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -1.835 -7.667 -3.183 1.00 0.00 H new ATOM 239 N ILE A 16 3.118 -0.629 -1.231 1.00 0.00 N ATOM 240 CA ILE A 16 4.005 0.342 -0.531 1.00 0.00 C ATOM 241 C ILE A 16 4.883 -0.357 0.515 1.00 0.00 C ATOM 242 O ILE A 16 6.090 -0.113 0.623 1.00 0.00 O ATOM 243 CB ILE A 16 3.205 1.533 0.090 1.00 0.00 C ATOM 244 CG1 ILE A 16 2.537 2.390 -1.034 1.00 0.00 C ATOM 245 CG2 ILE A 16 4.125 2.427 0.974 1.00 0.00 C ATOM 246 CD1 ILE A 16 1.424 3.329 -0.497 1.00 0.00 C ATOM 0 H ILE A 16 2.132 -0.369 -1.201 1.00 0.00 H new ATOM 0 HA ILE A 16 4.666 0.769 -1.285 1.00 0.00 H new ATOM 0 HB ILE A 16 2.424 1.116 0.725 1.00 0.00 H new ATOM 0 HG12 ILE A 16 3.301 2.988 -1.531 1.00 0.00 H new ATOM 0 HG13 ILE A 16 2.113 1.726 -1.787 1.00 0.00 H new ATOM 0 HG21 ILE A 16 3.542 3.247 1.393 1.00 0.00 H new ATOM 0 HG22 ILE A 16 4.544 1.829 1.784 1.00 0.00 H new ATOM 0 HG23 ILE A 16 4.934 2.831 0.365 1.00 0.00 H new ATOM 0 HD11 ILE A 16 0.998 3.898 -1.323 1.00 0.00 H new ATOM 0 HD12 ILE A 16 0.642 2.734 -0.025 1.00 0.00 H new ATOM 0 HD13 ILE A 16 1.849 4.016 0.235 1.00 0.00 H new ATOM 258 N ILE A 17 4.308 -1.246 1.353 1.00 0.00 N ATOM 259 CA ILE A 17 5.085 -1.978 2.386 1.00 0.00 C ATOM 260 C ILE A 17 6.066 -2.944 1.720 1.00 0.00 C ATOM 261 O ILE A 17 7.243 -2.994 2.083 1.00 0.00 O ATOM 262 CB ILE A 17 4.175 -2.690 3.440 1.00 0.00 C ATOM 263 CG1 ILE A 17 3.459 -1.625 4.330 1.00 0.00 C ATOM 264 CG2 ILE A 17 5.005 -3.658 4.335 1.00 0.00 C ATOM 265 CD1 ILE A 17 2.313 -2.234 5.182 1.00 0.00 C ATOM 0 H ILE A 17 3.314 -1.476 1.338 1.00 0.00 H new ATOM 0 HA ILE A 17 5.658 -1.243 2.951 1.00 0.00 H new ATOM 0 HB ILE A 17 3.429 -3.277 2.905 1.00 0.00 H new ATOM 0 HG12 ILE A 17 4.190 -1.158 4.991 1.00 0.00 H new ATOM 0 HG13 ILE A 17 3.055 -0.837 3.694 1.00 0.00 H new ATOM 0 HG21 ILE A 17 4.347 -4.139 5.058 1.00 0.00 H new ATOM 0 HG22 ILE A 17 5.475 -4.418 3.711 1.00 0.00 H new ATOM 0 HG23 ILE A 17 5.775 -3.095 4.863 1.00 0.00 H new ATOM 0 HD11 ILE A 17 1.849 -1.451 5.781 1.00 0.00 H new ATOM 0 HD12 ILE A 17 1.566 -2.677 4.523 1.00 0.00 H new ATOM 0 HD13 ILE A 17 2.718 -3.003 5.840 1.00 0.00 H new ATOM 277 N ASP A 18 5.632 -3.749 0.726 1.00 0.00 N ATOM 278 CA ASP A 18 6.577 -4.596 -0.050 1.00 0.00 C ATOM 279 C ASP A 18 7.718 -3.745 -0.626 1.00 0.00 C ATOM 280 O ASP A 18 8.905 -3.959 -0.348 1.00 0.00 O ATOM 281 CB ASP A 18 5.861 -5.422 -1.158 1.00 0.00 C ATOM 282 CG ASP A 18 4.761 -6.328 -0.585 1.00 0.00 C ATOM 283 OD1 ASP A 18 4.811 -6.784 0.554 1.00 0.00 O ATOM 284 OD2 ASP A 18 3.689 -6.659 -1.323 1.00 0.00 O ATOM 0 H ASP A 18 4.656 -3.833 0.443 1.00 0.00 H new ATOM 0 HA ASP A 18 7.008 -5.321 0.641 1.00 0.00 H new ATOM 0 HB2 ASP A 18 5.425 -4.743 -1.891 1.00 0.00 H new ATOM 0 HB3 ASP A 18 6.594 -6.032 -1.685 1.00 0.00 H new ATOM 290 N THR A 19 7.370 -2.714 -1.429 1.00 0.00 N ATOM 291 CA THR A 19 8.340 -1.779 -2.058 1.00 0.00 C ATOM 292 C THR A 19 9.232 -1.101 -1.010 1.00 0.00 C ATOM 293 O THR A 19 10.439 -0.938 -1.203 1.00 0.00 O ATOM 294 CB THR A 19 7.616 -0.697 -2.918 1.00 0.00 C ATOM 295 OG1 THR A 19 6.708 -1.322 -3.841 1.00 0.00 O ATOM 296 CG2 THR A 19 8.632 0.162 -3.720 1.00 0.00 C ATOM 0 H THR A 19 6.400 -2.503 -1.663 1.00 0.00 H new ATOM 0 HA THR A 19 8.972 -2.378 -2.714 1.00 0.00 H new ATOM 0 HB THR A 19 7.068 -0.049 -2.234 1.00 0.00 H new ATOM 0 HG1 THR A 19 5.878 -1.556 -3.376 1.00 0.00 H new ATOM 0 HG21 THR A 19 8.095 0.906 -4.308 1.00 0.00 H new ATOM 0 HG22 THR A 19 9.308 0.665 -3.029 1.00 0.00 H new ATOM 0 HG23 THR A 19 9.207 -0.482 -4.386 1.00 0.00 H new ATOM 304 N VAL A 20 8.663 -0.679 0.140 1.00 0.00 N ATOM 305 CA VAL A 20 9.399 -0.097 1.286 1.00 0.00 C ATOM 306 C VAL A 20 10.365 -1.134 1.883 1.00 0.00 C ATOM 307 O VAL A 20 11.579 -0.948 2.037 1.00 0.00 O ATOM 308 CB VAL A 20 8.409 0.518 2.330 1.00 0.00 C ATOM 309 CG1 VAL A 20 9.116 0.752 3.697 1.00 0.00 C ATOM 310 CG2 VAL A 20 7.876 1.899 1.837 1.00 0.00 C ATOM 0 H VAL A 20 7.657 -0.734 0.302 1.00 0.00 H new ATOM 0 HA VAL A 20 10.016 0.732 0.940 1.00 0.00 H new ATOM 0 HB VAL A 20 7.588 -0.190 2.446 1.00 0.00 H new ATOM 0 HG11 VAL A 20 8.406 1.180 4.405 1.00 0.00 H new ATOM 0 HG12 VAL A 20 9.485 -0.198 4.083 1.00 0.00 H new ATOM 0 HG13 VAL A 20 9.952 1.438 3.562 1.00 0.00 H new ATOM 0 HG21 VAL A 20 7.189 2.309 2.577 1.00 0.00 H new ATOM 0 HG22 VAL A 20 8.713 2.584 1.699 1.00 0.00 H new ATOM 0 HG23 VAL A 20 7.353 1.770 0.889 1.00 0.00 H new ATOM 320 N ASN A 21 9.877 -2.331 2.244 1.00 0.00 N ATOM 321 CA ASN A 21 10.707 -3.369 2.906 1.00 0.00 C ATOM 322 C ASN A 21 11.824 -3.815 1.961 1.00 0.00 C ATOM 323 O ASN A 21 12.943 -4.103 2.389 1.00 0.00 O ATOM 324 CB ASN A 21 9.855 -4.583 3.375 1.00 0.00 C ATOM 325 CG ASN A 21 8.853 -4.220 4.485 1.00 0.00 C ATOM 326 OD1 ASN A 21 8.565 -3.049 4.746 1.00 0.00 O ATOM 327 ND2 ASN A 21 8.252 -5.206 5.209 1.00 0.00 N ATOM 0 H ASN A 21 8.908 -2.612 2.091 1.00 0.00 H new ATOM 0 HA ASN A 21 11.149 -2.931 3.801 1.00 0.00 H new ATOM 0 HB2 ASN A 21 9.312 -4.990 2.522 1.00 0.00 H new ATOM 0 HB3 ASN A 21 10.519 -5.369 3.735 1.00 0.00 H new ATOM 0 HD21 ASN A 21 7.585 -4.966 5.943 1.00 0.00 H new ATOM 0 HD22 ASN A 21 8.469 -6.184 5.017 1.00 0.00 H new ATOM 334 N LYS A 22 11.548 -3.847 0.630 1.00 0.00 N ATOM 335 CA LYS A 22 12.603 -3.929 -0.392 1.00 0.00 C ATOM 336 C LYS A 22 13.507 -2.698 -0.272 1.00 0.00 C ATOM 337 O LYS A 22 14.580 -2.725 0.337 1.00 0.00 O ATOM 338 CB LYS A 22 12.007 -4.111 -1.822 1.00 0.00 C ATOM 339 CG LYS A 22 11.331 -5.502 -1.996 1.00 0.00 C ATOM 340 CD LYS A 22 10.473 -5.541 -3.290 1.00 0.00 C ATOM 341 CE LYS A 22 9.735 -6.902 -3.424 1.00 0.00 C ATOM 342 NZ LYS A 22 8.895 -6.927 -4.643 1.00 0.00 N ATOM 0 H LYS A 22 10.602 -3.817 0.249 1.00 0.00 H new ATOM 0 HA LYS A 22 13.212 -4.817 -0.220 1.00 0.00 H new ATOM 0 HB2 LYS A 22 11.276 -3.326 -2.013 1.00 0.00 H new ATOM 0 HB3 LYS A 22 12.799 -3.997 -2.563 1.00 0.00 H new ATOM 0 HG2 LYS A 22 12.094 -6.279 -2.037 1.00 0.00 H new ATOM 0 HG3 LYS A 22 10.703 -5.717 -1.131 1.00 0.00 H new ATOM 0 HD2 LYS A 22 9.746 -4.729 -3.274 1.00 0.00 H new ATOM 0 HD3 LYS A 22 11.111 -5.381 -4.159 1.00 0.00 H new ATOM 0 HE2 LYS A 22 10.462 -7.713 -3.461 1.00 0.00 H new ATOM 0 HE3 LYS A 22 9.113 -7.072 -2.545 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 8.411 -7.845 -4.713 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 8.188 -6.166 -4.593 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 9.495 -6.787 -5.481 1.00 0.00 H new ATOM 355 N PHE A 23 13.102 -1.579 -0.914 1.00 0.00 N ATOM 356 CA PHE A 23 13.849 -0.329 -0.978 1.00 0.00 C ATOM 357 C PHE A 23 13.299 0.425 0.224 1.00 0.00 C ATOM 358 O PHE A 23 12.259 1.056 0.007 1.00 0.00 O ATOM 359 CB PHE A 23 13.627 0.388 -2.342 1.00 0.00 C ATOM 360 CG PHE A 23 14.063 -0.542 -3.482 1.00 0.00 C ATOM 361 CD1 PHE A 23 15.390 -0.548 -3.918 1.00 0.00 C ATOM 362 CD2 PHE A 23 13.135 -1.401 -4.077 1.00 0.00 C ATOM 363 CE1 PHE A 23 15.786 -1.409 -4.943 1.00 0.00 C ATOM 364 CE2 PHE A 23 13.531 -2.264 -5.099 1.00 0.00 C ATOM 365 CZ PHE A 23 14.858 -2.268 -5.533 1.00 0.00 C ATOM 0 H PHE A 23 12.215 -1.533 -1.415 1.00 0.00 H new ATOM 0 HA PHE A 23 14.933 -0.434 -0.933 1.00 0.00 H new ATOM 0 HB2 PHE A 23 12.577 0.656 -2.458 1.00 0.00 H new ATOM 0 HB3 PHE A 23 14.199 1.316 -2.375 1.00 0.00 H new ATOM 0 HD1 PHE A 23 16.111 0.114 -3.462 1.00 0.00 H new ATOM 0 HD2 PHE A 23 12.108 -1.397 -3.744 1.00 0.00 H new ATOM 0 HE1 PHE A 23 16.812 -1.410 -5.280 1.00 0.00 H new ATOM 0 HE2 PHE A 23 12.812 -2.929 -5.554 1.00 0.00 H new ATOM 0 HZ PHE A 23 15.166 -2.935 -6.324 1.00 0.00 H new ATOM 375 N THR A 24 13.842 0.433 1.470 1.00 0.00 N ATOM 376 CA THR A 24 13.260 1.312 2.524 1.00 0.00 C ATOM 377 C THR A 24 13.808 2.704 2.194 1.00 0.00 C ATOM 378 O THR A 24 14.707 3.244 2.838 1.00 0.00 O ATOM 379 CB THR A 24 13.625 0.788 3.953 1.00 0.00 C ATOM 380 OG1 THR A 24 13.221 -0.578 4.149 1.00 0.00 O ATOM 381 CG2 THR A 24 12.981 1.659 5.068 1.00 0.00 C ATOM 0 H THR A 24 14.642 -0.128 1.762 1.00 0.00 H new ATOM 0 HA THR A 24 12.170 1.330 2.535 1.00 0.00 H new ATOM 0 HB THR A 24 14.711 0.852 4.022 1.00 0.00 H new ATOM 0 HG1 THR A 24 12.739 -0.894 3.356 1.00 0.00 H new ATOM 0 HG21 THR A 24 13.258 1.263 6.045 1.00 0.00 H new ATOM 0 HG22 THR A 24 13.336 2.686 4.979 1.00 0.00 H new ATOM 0 HG23 THR A 24 11.896 1.640 4.963 1.00 0.00 H new ATOM 389 N LYS A 25 13.232 3.283 1.089 1.00 0.00 N ATOM 390 CA LYS A 25 13.542 4.638 0.576 1.00 0.00 C ATOM 391 C LYS A 25 14.997 4.628 0.079 1.00 0.00 C ATOM 392 O LYS A 25 15.904 5.040 0.794 1.00 0.00 O ATOM 393 CB LYS A 25 13.244 5.757 1.621 1.00 0.00 C ATOM 394 CG LYS A 25 11.764 5.708 2.096 1.00 0.00 C ATOM 395 CD LYS A 25 11.453 6.861 3.090 1.00 0.00 C ATOM 396 CE LYS A 25 9.976 6.791 3.570 1.00 0.00 C ATOM 397 NZ LYS A 25 9.674 7.894 4.511 1.00 0.00 N ATOM 0 H LYS A 25 12.528 2.801 0.529 1.00 0.00 H new ATOM 0 HA LYS A 25 12.885 4.883 -0.258 1.00 0.00 H new ATOM 0 HB2 LYS A 25 13.907 5.643 2.478 1.00 0.00 H new ATOM 0 HB3 LYS A 25 13.455 6.732 1.183 1.00 0.00 H new ATOM 0 HG2 LYS A 25 11.100 5.779 1.234 1.00 0.00 H new ATOM 0 HG3 LYS A 25 11.565 4.749 2.574 1.00 0.00 H new ATOM 0 HD2 LYS A 25 12.122 6.798 3.948 1.00 0.00 H new ATOM 0 HD3 LYS A 25 11.639 7.822 2.610 1.00 0.00 H new ATOM 0 HE2 LYS A 25 9.307 6.847 2.711 1.00 0.00 H new ATOM 0 HE3 LYS A 25 9.792 5.833 4.056 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 8.683 7.827 4.818 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 10.299 7.824 5.340 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 9.829 8.807 4.037 1.00 0.00 H new ATOM 410 N LYS A 26 15.264 4.111 -1.167 1.00 0.00 N ATOM 411 CA LYS A 26 16.628 3.816 -1.675 1.00 0.00 C ATOM 412 C LYS A 26 17.269 2.751 -0.770 1.00 0.00 C ATOM 413 O LYS A 26 18.050 3.034 0.128 1.00 0.00 O ATOM 414 CB LYS A 26 17.520 5.085 -1.841 1.00 0.00 C ATOM 415 CG LYS A 26 16.841 6.158 -2.738 1.00 0.00 C ATOM 416 CD LYS A 26 17.768 7.390 -2.929 1.00 0.00 C ATOM 417 CE LYS A 26 17.081 8.472 -3.807 1.00 0.00 C ATOM 418 NZ LYS A 26 17.969 9.643 -3.995 1.00 0.00 N ATOM 419 OXT LYS A 26 16.971 1.448 -0.932 1.00 0.00 O ATOM 0 H LYS A 26 14.529 3.891 -1.839 1.00 0.00 H new ATOM 0 HA LYS A 26 16.542 3.423 -2.688 1.00 0.00 H new ATOM 0 HB2 LYS A 26 17.730 5.512 -0.860 1.00 0.00 H new ATOM 0 HB3 LYS A 26 18.478 4.801 -2.277 1.00 0.00 H new ATOM 0 HG2 LYS A 26 16.600 5.726 -3.709 1.00 0.00 H new ATOM 0 HG3 LYS A 26 15.900 6.473 -2.286 1.00 0.00 H new ATOM 0 HD2 LYS A 26 18.022 7.813 -1.957 1.00 0.00 H new ATOM 0 HD3 LYS A 26 18.703 7.078 -3.395 1.00 0.00 H new ATOM 0 HE2 LYS A 26 16.822 8.048 -4.777 1.00 0.00 H new ATOM 0 HE3 LYS A 26 16.149 8.789 -3.338 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 17.488 10.352 -4.585 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 18.196 10.059 -3.069 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 18.847 9.341 -4.463 1.00 0.00 H new TER 433 LYS A 26