USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 206 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 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -174:sc= 0 (180deg=-0.0355) USER MOD Single : A 3 LYS NZ :NH3+ -141:sc= -0.541 (180deg=-2.34!) USER MOD Single : A 5 GLN : amide:sc= -1.92! C(o=-1.9!,f=-2.3!) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot -76:sc= 0.169 USER MOD Single : A 16 SER OG : rot -38:sc= 0.32 USER MOD Single : A 17 THR OG1 : rot 51:sc= -2.25 USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= -0.361 K(o=-0.36,f=-3!) USER MOD Single : A 23 GLN : amide:sc= -0.258 X(o=-0.26,f=-0.0018) USER MOD Single : A 25 CYS SG : rot 27:sc= 0.823 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 4.397 7.408 13.111 1.00 0.00 N ATOM 2 CA MET A 1 4.888 7.131 11.772 1.00 0.00 C ATOM 3 C MET A 1 4.501 5.719 11.327 1.00 0.00 C ATOM 4 O MET A 1 4.007 5.528 10.217 1.00 0.00 O ATOM 5 CB MET A 1 6.410 7.276 11.746 1.00 0.00 C ATOM 6 CG MET A 1 6.819 8.728 11.488 1.00 0.00 C ATOM 7 SD MET A 1 7.267 8.941 9.774 1.00 0.00 S ATOM 8 CE MET A 1 8.808 9.822 9.963 1.00 0.00 C ATOM 0 H1 MET A 1 4.583 8.403 13.350 1.00 0.00 H new ATOM 0 H2 MET A 1 3.373 7.228 13.150 1.00 0.00 H new ATOM 0 H3 MET A 1 4.883 6.791 13.793 1.00 0.00 H new ATOM 0 HA MET A 1 4.435 7.845 11.084 1.00 0.00 H new ATOM 0 HB2 MET A 1 6.827 6.940 12.696 1.00 0.00 H new ATOM 0 HB3 MET A 1 6.827 6.634 10.970 1.00 0.00 H new ATOM 0 HG2 MET A 1 5.997 9.397 11.743 1.00 0.00 H new ATOM 0 HG3 MET A 1 7.659 8.997 12.128 1.00 0.00 H new ATOM 0 HE1 MET A 1 9.227 10.037 8.980 1.00 0.00 H new ATOM 0 HE2 MET A 1 8.630 10.757 10.493 1.00 0.00 H new ATOM 0 HE3 MET A 1 9.509 9.211 10.531 1.00 0.00 H new ATOM 18 N ASP A 2 4.740 4.767 12.216 1.00 0.00 N ATOM 19 CA ASP A 2 4.424 3.378 11.929 1.00 0.00 C ATOM 20 C ASP A 2 2.905 3.196 11.928 1.00 0.00 C ATOM 21 O ASP A 2 2.379 2.339 11.219 1.00 0.00 O ATOM 22 CB ASP A 2 5.011 2.448 12.993 1.00 0.00 C ATOM 23 CG ASP A 2 4.688 2.833 14.438 1.00 0.00 C ATOM 24 OD1 ASP A 2 5.155 3.914 14.855 1.00 0.00 O ATOM 25 OD2 ASP A 2 3.981 2.036 15.092 1.00 0.00 O ATOM 0 H ASP A 2 5.149 4.930 13.136 1.00 0.00 H new ATOM 0 HA ASP A 2 4.851 3.128 10.958 1.00 0.00 H new ATOM 0 HB2 ASP A 2 4.646 1.437 12.812 1.00 0.00 H new ATOM 0 HB3 ASP A 2 6.094 2.422 12.873 1.00 0.00 H new ATOM 30 N LYS A 3 2.242 4.016 12.731 1.00 0.00 N ATOM 31 CA LYS A 3 0.793 3.955 12.831 1.00 0.00 C ATOM 32 C LYS A 3 0.173 4.695 11.644 1.00 0.00 C ATOM 33 O LYS A 3 -0.850 4.270 11.110 1.00 0.00 O ATOM 34 CB LYS A 3 0.329 4.478 14.192 1.00 0.00 C ATOM 35 CG LYS A 3 -1.195 4.413 14.313 1.00 0.00 C ATOM 36 CD LYS A 3 -1.671 2.969 14.480 1.00 0.00 C ATOM 37 CE LYS A 3 -1.570 2.524 15.941 1.00 0.00 C ATOM 38 NZ LYS A 3 -0.218 1.995 16.229 1.00 0.00 N ATOM 0 H LYS A 3 2.681 4.725 13.318 1.00 0.00 H new ATOM 0 HA LYS A 3 0.450 2.922 12.778 1.00 0.00 H new ATOM 0 HB2 LYS A 3 0.786 3.889 14.987 1.00 0.00 H new ATOM 0 HB3 LYS A 3 0.664 5.507 14.324 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -1.521 5.008 15.166 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -1.653 4.850 13.426 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -2.703 2.881 14.140 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -1.071 2.310 13.853 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -1.786 3.365 16.599 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -2.318 1.758 16.147 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -0.295 1.170 16.858 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 0.240 1.711 15.340 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 0.352 2.732 16.692 1.00 0.00 H new ATOM 52 N VAL A 4 0.818 5.788 11.266 1.00 0.00 N ATOM 53 CA VAL A 4 0.343 6.590 10.152 1.00 0.00 C ATOM 54 C VAL A 4 0.646 5.864 8.840 1.00 0.00 C ATOM 55 O VAL A 4 -0.118 5.962 7.881 1.00 0.00 O ATOM 56 CB VAL A 4 0.956 7.990 10.215 1.00 0.00 C ATOM 57 CG1 VAL A 4 0.445 8.866 9.069 1.00 0.00 C ATOM 58 CG2 VAL A 4 0.684 8.647 11.570 1.00 0.00 C ATOM 0 H VAL A 4 1.666 6.137 11.712 1.00 0.00 H new ATOM 0 HA VAL A 4 -0.738 6.720 10.210 1.00 0.00 H new ATOM 0 HB VAL A 4 2.035 7.888 10.102 1.00 0.00 H new ATOM 0 HG11 VAL A 4 0.897 9.856 9.138 1.00 0.00 H new ATOM 0 HG12 VAL A 4 0.713 8.411 8.116 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -0.639 8.957 9.136 1.00 0.00 H new ATOM 0 HG21 VAL A 4 1.130 9.641 11.588 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -0.392 8.729 11.725 1.00 0.00 H new ATOM 0 HG23 VAL A 4 1.119 8.039 12.363 1.00 0.00 H new ATOM 68 N GLN A 5 1.763 5.151 8.840 1.00 0.00 N ATOM 69 CA GLN A 5 2.176 4.408 7.661 1.00 0.00 C ATOM 70 C GLN A 5 1.407 3.089 7.568 1.00 0.00 C ATOM 71 O GLN A 5 1.379 2.456 6.514 1.00 0.00 O ATOM 72 CB GLN A 5 3.686 4.163 7.670 1.00 0.00 C ATOM 73 CG GLN A 5 4.035 2.923 8.496 1.00 0.00 C ATOM 74 CD GLN A 5 5.548 2.798 8.685 1.00 0.00 C ATOM 75 OE1 GLN A 5 6.216 3.700 9.164 1.00 0.00 O ATOM 76 NE2 GLN A 5 6.050 1.633 8.284 1.00 0.00 N ATOM 0 H GLN A 5 2.394 5.072 9.637 1.00 0.00 H new ATOM 0 HA GLN A 5 1.943 5.004 6.779 1.00 0.00 H new ATOM 0 HB2 GLN A 5 4.044 4.036 6.648 1.00 0.00 H new ATOM 0 HB3 GLN A 5 4.197 5.034 8.081 1.00 0.00 H new ATOM 0 HG2 GLN A 5 3.547 2.981 9.469 1.00 0.00 H new ATOM 0 HG3 GLN A 5 3.652 2.031 8.000 1.00 0.00 H new ATOM 0 HE21 GLN A 5 5.435 0.920 7.892 1.00 0.00 H new ATOM 0 HE22 GLN A 5 7.050 1.452 8.369 1.00 0.00 H new ATOM 85 N TYR A 6 0.800 2.715 8.685 1.00 0.00 N ATOM 86 CA TYR A 6 0.032 1.483 8.742 1.00 0.00 C ATOM 87 C TYR A 6 -1.359 1.675 8.134 1.00 0.00 C ATOM 88 O TYR A 6 -1.937 0.736 7.589 1.00 0.00 O ATOM 89 CB TYR A 6 -0.115 1.146 10.227 1.00 0.00 C ATOM 90 CG TYR A 6 -1.173 0.081 10.522 1.00 0.00 C ATOM 91 CD1 TYR A 6 -0.977 -1.220 10.105 1.00 0.00 C ATOM 92 CD2 TYR A 6 -2.323 0.421 11.205 1.00 0.00 C ATOM 93 CE1 TYR A 6 -1.973 -2.222 10.382 1.00 0.00 C ATOM 94 CE2 TYR A 6 -3.319 -0.582 11.482 1.00 0.00 C ATOM 95 CZ TYR A 6 -3.095 -1.854 11.057 1.00 0.00 C ATOM 96 OH TYR A 6 -4.035 -2.801 11.319 1.00 0.00 O ATOM 0 H TYR A 6 0.825 3.243 9.557 1.00 0.00 H new ATOM 0 HA TYR A 6 0.532 0.693 8.182 1.00 0.00 H new ATOM 0 HB2 TYR A 6 0.847 0.803 10.608 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -0.368 2.055 10.772 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -0.077 -1.486 9.571 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -2.476 1.439 11.532 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -1.832 -3.244 10.061 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -4.223 -0.329 12.015 1.00 0.00 H new ATOM 0 HH TYR A 6 -4.781 -2.395 11.808 1.00 0.00 H new ATOM 106 N LEU A 7 -1.855 2.898 8.248 1.00 0.00 N ATOM 107 CA LEU A 7 -3.167 3.225 7.716 1.00 0.00 C ATOM 108 C LEU A 7 -3.058 3.458 6.208 1.00 0.00 C ATOM 109 O LEU A 7 -3.957 3.091 5.453 1.00 0.00 O ATOM 110 CB LEU A 7 -3.775 4.404 8.478 1.00 0.00 C ATOM 111 CG LEU A 7 -5.030 4.097 9.299 1.00 0.00 C ATOM 112 CD1 LEU A 7 -6.177 3.640 8.396 1.00 0.00 C ATOM 113 CD2 LEU A 7 -4.728 3.081 10.402 1.00 0.00 C ATOM 0 H LEU A 7 -1.372 3.674 8.701 1.00 0.00 H new ATOM 0 HA LEU A 7 -3.855 2.392 7.861 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -3.016 4.808 9.148 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -4.017 5.188 7.761 1.00 0.00 H new ATOM 0 HG LEU A 7 -5.352 5.016 9.788 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -7.057 3.428 9.004 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -6.412 4.427 7.680 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -5.881 2.738 7.860 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -5.636 2.880 10.970 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -4.368 2.155 9.955 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -3.965 3.483 11.068 1.00 0.00 H new ATOM 125 N THR A 8 -1.950 4.068 5.814 1.00 0.00 N ATOM 126 CA THR A 8 -1.711 4.354 4.410 1.00 0.00 C ATOM 127 C THR A 8 -1.207 3.103 3.688 1.00 0.00 C ATOM 128 O THR A 8 -0.908 3.148 2.496 1.00 0.00 O ATOM 129 CB THR A 8 -0.742 5.536 4.326 1.00 0.00 C ATOM 130 OG1 THR A 8 -1.477 6.627 4.874 1.00 0.00 O ATOM 131 CG2 THR A 8 -0.462 5.962 2.884 1.00 0.00 C ATOM 0 H THR A 8 -1.207 4.372 6.443 1.00 0.00 H new ATOM 0 HA THR A 8 -2.634 4.634 3.902 1.00 0.00 H new ATOM 0 HB THR A 8 0.196 5.272 4.815 1.00 0.00 H new ATOM 0 HG1 THR A 8 -0.923 7.435 4.860 1.00 0.00 H new ATOM 0 HG21 THR A 8 0.231 6.804 2.881 1.00 0.00 H new ATOM 0 HG22 THR A 8 -0.022 5.128 2.337 1.00 0.00 H new ATOM 0 HG23 THR A 8 -1.395 6.258 2.405 1.00 0.00 H new ATOM 139 N ARG A 9 -1.130 2.016 4.441 1.00 0.00 N ATOM 140 CA ARG A 9 -0.667 0.754 3.889 1.00 0.00 C ATOM 141 C ARG A 9 -1.725 0.165 2.952 1.00 0.00 C ATOM 142 O ARG A 9 -1.399 -0.599 2.045 1.00 0.00 O ATOM 143 CB ARG A 9 -0.360 -0.254 4.998 1.00 0.00 C ATOM 144 CG ARG A 9 -1.648 -0.862 5.558 1.00 0.00 C ATOM 145 CD ARG A 9 -2.103 -2.055 4.715 1.00 0.00 C ATOM 146 NE ARG A 9 -2.257 -3.251 5.573 1.00 0.00 N ATOM 147 CZ ARG A 9 -1.242 -4.036 5.957 1.00 0.00 C ATOM 148 NH1 ARG A 9 0.008 -3.756 5.562 1.00 0.00 N ATOM 149 NH2 ARG A 9 -1.475 -5.101 6.736 1.00 0.00 N ATOM 0 H ARG A 9 -1.380 1.983 5.429 1.00 0.00 H new ATOM 0 HA ARG A 9 0.248 0.952 3.331 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.280 -1.045 4.608 1.00 0.00 H new ATOM 0 HB3 ARG A 9 0.192 0.238 5.799 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -1.486 -1.180 6.588 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -2.433 -0.106 5.578 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -3.049 -1.825 4.225 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -1.376 -2.253 3.928 1.00 0.00 H new ATOM 0 HE ARG A 9 -3.195 -3.493 5.892 1.00 0.00 H new ATOM 0 HH11 ARG A 9 0.186 -2.945 4.969 1.00 0.00 H new ATOM 0 HH12 ARG A 9 0.781 -4.354 5.854 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -2.426 -5.314 7.037 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -0.701 -5.698 7.028 1.00 0.00 H new ATOM 163 N SER A 10 -2.969 0.544 3.205 1.00 0.00 N ATOM 164 CA SER A 10 -4.076 0.063 2.396 1.00 0.00 C ATOM 165 C SER A 10 -4.043 0.725 1.017 1.00 0.00 C ATOM 166 O SER A 10 -4.464 0.128 0.027 1.00 0.00 O ATOM 167 CB SER A 10 -5.417 0.332 3.082 1.00 0.00 C ATOM 168 OG SER A 10 -5.684 1.727 3.202 1.00 0.00 O ATOM 0 H SER A 10 -3.235 1.178 3.958 1.00 0.00 H new ATOM 0 HA SER A 10 -3.969 -1.015 2.277 1.00 0.00 H new ATOM 0 HB2 SER A 10 -6.217 -0.143 2.514 1.00 0.00 H new ATOM 0 HB3 SER A 10 -5.416 -0.124 4.072 1.00 0.00 H new ATOM 0 HG SER A 10 -5.138 2.104 3.924 1.00 0.00 H new ATOM 174 N ALA A 11 -3.538 1.950 0.996 1.00 0.00 N ATOM 175 CA ALA A 11 -3.444 2.699 -0.246 1.00 0.00 C ATOM 176 C ALA A 11 -2.318 2.118 -1.103 1.00 0.00 C ATOM 177 O ALA A 11 -2.517 1.829 -2.282 1.00 0.00 O ATOM 178 CB ALA A 11 -3.232 4.182 0.068 1.00 0.00 C ATOM 0 H ALA A 11 -3.190 2.442 1.819 1.00 0.00 H new ATOM 0 HA ALA A 11 -4.369 2.615 -0.816 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.161 4.745 -0.863 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -4.073 4.554 0.654 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.311 4.305 0.637 1.00 0.00 H new ATOM 184 N ILE A 12 -1.160 1.964 -0.478 1.00 0.00 N ATOM 185 CA ILE A 12 -0.003 1.422 -1.169 1.00 0.00 C ATOM 186 C ILE A 12 -0.233 -0.063 -1.455 1.00 0.00 C ATOM 187 O ILE A 12 0.247 -0.588 -2.458 1.00 0.00 O ATOM 188 CB ILE A 12 1.275 1.705 -0.377 1.00 0.00 C ATOM 189 CG1 ILE A 12 1.243 1.007 0.984 1.00 0.00 C ATOM 190 CG2 ILE A 12 1.516 3.210 -0.243 1.00 0.00 C ATOM 191 CD1 ILE A 12 2.305 -0.092 1.062 1.00 0.00 C ATOM 0 H ILE A 12 -0.998 2.205 0.500 1.00 0.00 H new ATOM 0 HA ILE A 12 0.130 1.915 -2.132 1.00 0.00 H new ATOM 0 HB ILE A 12 2.118 1.292 -0.931 1.00 0.00 H new ATOM 0 HG12 ILE A 12 1.412 1.737 1.775 1.00 0.00 H new ATOM 0 HG13 ILE A 12 0.256 0.576 1.153 1.00 0.00 H new ATOM 0 HG21 ILE A 12 2.431 3.383 0.324 1.00 0.00 H new ATOM 0 HG22 ILE A 12 1.615 3.652 -1.234 1.00 0.00 H new ATOM 0 HG23 ILE A 12 0.675 3.668 0.277 1.00 0.00 H new ATOM 0 HD11 ILE A 12 2.261 -0.572 2.040 1.00 0.00 H new ATOM 0 HD12 ILE A 12 2.119 -0.833 0.285 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.293 0.346 0.917 1.00 0.00 H new ATOM 203 N ARG A 13 -0.968 -0.699 -0.554 1.00 0.00 N ATOM 204 CA ARG A 13 -1.268 -2.113 -0.697 1.00 0.00 C ATOM 205 C ARG A 13 -2.180 -2.344 -1.903 1.00 0.00 C ATOM 206 O ARG A 13 -2.008 -3.313 -2.640 1.00 0.00 O ATOM 207 CB ARG A 13 -1.948 -2.662 0.560 1.00 0.00 C ATOM 208 CG ARG A 13 -2.525 -4.056 0.307 1.00 0.00 C ATOM 209 CD ARG A 13 -2.318 -4.963 1.521 1.00 0.00 C ATOM 210 NE ARG A 13 -3.602 -5.162 2.230 1.00 0.00 N ATOM 211 CZ ARG A 13 -3.729 -5.835 3.381 1.00 0.00 C ATOM 212 NH1 ARG A 13 -2.650 -6.379 3.961 1.00 0.00 N ATOM 213 NH2 ARG A 13 -4.934 -5.965 3.952 1.00 0.00 N ATOM 0 H ARG A 13 -1.364 -0.261 0.277 1.00 0.00 H new ATOM 0 HA ARG A 13 -0.324 -2.638 -0.845 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -1.228 -2.705 1.378 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -2.744 -1.986 0.872 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.589 -3.978 0.084 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -2.047 -4.498 -0.567 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -1.916 -5.925 1.202 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -1.586 -4.520 2.196 1.00 0.00 H new ATOM 0 HE ARG A 13 -4.443 -4.761 1.816 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -1.733 -6.280 3.526 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -2.746 -6.892 4.838 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -5.755 -5.551 3.510 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -5.030 -6.478 4.829 1.00 0.00 H new ATOM 227 N ARG A 14 -3.132 -1.436 -2.067 1.00 0.00 N ATOM 228 CA ARG A 14 -4.071 -1.528 -3.172 1.00 0.00 C ATOM 229 C ARG A 14 -3.430 -1.005 -4.459 1.00 0.00 C ATOM 230 O ARG A 14 -3.731 -1.492 -5.548 1.00 0.00 O ATOM 231 CB ARG A 14 -5.342 -0.727 -2.882 1.00 0.00 C ATOM 232 CG ARG A 14 -6.460 -1.639 -2.371 1.00 0.00 C ATOM 233 CD ARG A 14 -7.778 -0.872 -2.243 1.00 0.00 C ATOM 234 NE ARG A 14 -7.854 -0.214 -0.919 1.00 0.00 N ATOM 235 CZ ARG A 14 -7.326 0.987 -0.646 1.00 0.00 C ATOM 236 NH1 ARG A 14 -6.681 1.669 -1.602 1.00 0.00 N ATOM 237 NH2 ARG A 14 -7.444 1.507 0.584 1.00 0.00 N ATOM 0 H ARG A 14 -3.273 -0.634 -1.453 1.00 0.00 H new ATOM 0 HA ARG A 14 -4.336 -2.578 -3.295 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -5.129 0.044 -2.141 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -5.669 -0.217 -3.788 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -6.589 -2.479 -3.053 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -6.181 -2.054 -1.403 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -7.852 -0.126 -3.034 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -8.619 -1.554 -2.368 1.00 0.00 H new ATOM 0 HE ARG A 14 -8.338 -0.705 -0.168 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -6.592 1.274 -2.538 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -6.279 2.583 -1.394 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -7.936 0.988 1.312 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -7.042 2.421 0.792 1.00 0.00 H new ATOM 251 N ALA A 15 -2.559 -0.022 -4.291 1.00 0.00 N ATOM 252 CA ALA A 15 -1.873 0.572 -5.426 1.00 0.00 C ATOM 253 C ALA A 15 -0.733 -0.348 -5.866 1.00 0.00 C ATOM 254 O ALA A 15 -0.414 -0.424 -7.052 1.00 0.00 O ATOM 255 CB ALA A 15 -1.381 1.971 -5.051 1.00 0.00 C ATOM 0 H ALA A 15 -2.312 0.379 -3.386 1.00 0.00 H new ATOM 0 HA ALA A 15 -2.553 0.681 -6.271 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -0.866 2.416 -5.903 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -2.232 2.594 -4.775 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -0.694 1.901 -4.208 1.00 0.00 H new ATOM 261 N SER A 16 -0.150 -1.025 -4.887 1.00 0.00 N ATOM 262 CA SER A 16 0.948 -1.938 -5.159 1.00 0.00 C ATOM 263 C SER A 16 0.407 -3.257 -5.714 1.00 0.00 C ATOM 264 O SER A 16 1.177 -4.126 -6.118 1.00 0.00 O ATOM 265 CB SER A 16 1.777 -2.192 -3.898 1.00 0.00 C ATOM 266 OG SER A 16 2.926 -2.991 -4.167 1.00 0.00 O ATOM 0 H SER A 16 -0.417 -0.960 -3.905 1.00 0.00 H new ATOM 0 HA SER A 16 1.599 -1.479 -5.903 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.090 -1.239 -3.472 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.158 -2.688 -3.151 1.00 0.00 H new ATOM 0 HG SER A 16 2.697 -3.683 -4.822 1.00 0.00 H new ATOM 272 N THR A 17 -0.914 -3.364 -5.716 1.00 0.00 N ATOM 273 CA THR A 17 -1.567 -4.562 -6.215 1.00 0.00 C ATOM 274 C THR A 17 -2.107 -4.327 -7.627 1.00 0.00 C ATOM 275 O THR A 17 -3.318 -4.316 -7.838 1.00 0.00 O ATOM 276 CB THR A 17 -2.648 -4.964 -5.210 1.00 0.00 C ATOM 277 OG1 THR A 17 -3.205 -3.724 -4.784 1.00 0.00 O ATOM 278 CG2 THR A 17 -2.064 -5.569 -3.931 1.00 0.00 C ATOM 0 H THR A 17 -1.549 -2.640 -5.380 1.00 0.00 H new ATOM 0 HA THR A 17 -0.862 -5.389 -6.305 1.00 0.00 H new ATOM 0 HB THR A 17 -3.325 -5.681 -5.674 1.00 0.00 H new ATOM 0 HG1 THR A 17 -3.442 -3.185 -5.568 1.00 0.00 H new ATOM 0 HG21 THR A 17 -2.874 -5.837 -3.252 1.00 0.00 H new ATOM 0 HG22 THR A 17 -1.489 -6.461 -4.180 1.00 0.00 H new ATOM 0 HG23 THR A 17 -1.412 -4.841 -3.449 1.00 0.00 H new ATOM 286 N ILE A 18 -1.181 -4.144 -8.557 1.00 0.00 N ATOM 287 CA ILE A 18 -1.549 -3.910 -9.943 1.00 0.00 C ATOM 288 C ILE A 18 -0.723 -4.827 -10.847 1.00 0.00 C ATOM 289 O ILE A 18 -1.274 -5.682 -11.539 1.00 0.00 O ATOM 290 CB ILE A 18 -1.418 -2.425 -10.288 1.00 0.00 C ATOM 291 CG1 ILE A 18 -2.433 -1.589 -9.507 1.00 0.00 C ATOM 292 CG2 ILE A 18 -1.530 -2.201 -11.798 1.00 0.00 C ATOM 293 CD1 ILE A 18 -2.117 -0.096 -9.621 1.00 0.00 C ATOM 0 H ILE A 18 -0.177 -4.153 -8.378 1.00 0.00 H new ATOM 0 HA ILE A 18 -2.597 -4.160 -10.107 1.00 0.00 H new ATOM 0 HB ILE A 18 -0.426 -2.090 -9.986 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -3.437 -1.782 -9.886 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -2.425 -1.887 -8.459 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -1.434 -1.137 -12.016 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -0.737 -2.749 -12.307 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -2.499 -2.557 -12.148 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -2.854 0.476 -9.057 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -1.122 0.097 -9.219 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -2.150 0.204 -10.668 1.00 0.00 H new ATOM 305 N GLU A 19 0.585 -4.618 -10.813 1.00 0.00 N ATOM 306 CA GLU A 19 1.492 -5.415 -11.621 1.00 0.00 C ATOM 307 C GLU A 19 2.939 -5.181 -11.182 1.00 0.00 C ATOM 308 O GLU A 19 3.216 -4.266 -10.408 1.00 0.00 O ATOM 309 CB GLU A 19 1.314 -5.108 -13.109 1.00 0.00 C ATOM 310 CG GLU A 19 0.574 -6.245 -13.818 1.00 0.00 C ATOM 311 CD GLU A 19 -0.581 -5.704 -14.663 1.00 0.00 C ATOM 312 OE1 GLU A 19 -0.423 -4.581 -15.189 1.00 0.00 O ATOM 313 OE2 GLU A 19 -1.597 -6.425 -14.764 1.00 0.00 O ATOM 0 H GLU A 19 1.038 -3.908 -10.238 1.00 0.00 H new ATOM 0 HA GLU A 19 1.253 -6.468 -11.470 1.00 0.00 H new ATOM 0 HB2 GLU A 19 0.759 -4.178 -13.228 1.00 0.00 H new ATOM 0 HB3 GLU A 19 2.289 -4.959 -13.573 1.00 0.00 H new ATOM 0 HG2 GLU A 19 1.268 -6.795 -14.454 1.00 0.00 H new ATOM 0 HG3 GLU A 19 0.191 -6.950 -13.080 1.00 0.00 H new ATOM 320 N MET A 20 3.823 -6.023 -11.696 1.00 0.00 N ATOM 321 CA MET A 20 5.234 -5.919 -11.367 1.00 0.00 C ATOM 322 C MET A 20 6.099 -6.012 -12.626 1.00 0.00 C ATOM 323 O MET A 20 5.688 -6.602 -13.624 1.00 0.00 O ATOM 324 CB MET A 20 5.617 -7.042 -10.401 1.00 0.00 C ATOM 325 CG MET A 20 5.020 -6.798 -9.013 1.00 0.00 C ATOM 326 SD MET A 20 6.091 -5.729 -8.067 1.00 0.00 S ATOM 327 CE MET A 20 5.899 -6.453 -6.447 1.00 0.00 C ATOM 0 H MET A 20 3.589 -6.780 -12.338 1.00 0.00 H new ATOM 0 HA MET A 20 5.408 -4.950 -10.900 1.00 0.00 H new ATOM 0 HB2 MET A 20 5.264 -7.997 -10.790 1.00 0.00 H new ATOM 0 HB3 MET A 20 6.702 -7.109 -10.327 1.00 0.00 H new ATOM 0 HG2 MET A 20 4.033 -6.346 -9.107 1.00 0.00 H new ATOM 0 HG3 MET A 20 4.888 -7.747 -8.493 1.00 0.00 H new ATOM 0 HE1 MET A 20 6.505 -5.902 -5.728 1.00 0.00 H new ATOM 0 HE2 MET A 20 4.851 -6.406 -6.149 1.00 0.00 H new ATOM 0 HE3 MET A 20 6.223 -7.494 -6.473 1.00 0.00 H new ATOM 337 N PRO A 21 7.312 -5.404 -12.536 1.00 0.00 N ATOM 338 CA PRO A 21 8.239 -5.413 -13.655 1.00 0.00 C ATOM 339 C PRO A 21 8.898 -6.785 -13.811 1.00 0.00 C ATOM 340 O PRO A 21 10.080 -6.947 -13.509 1.00 0.00 O ATOM 341 CB PRO A 21 9.235 -4.306 -13.350 1.00 0.00 C ATOM 342 CG PRO A 21 9.108 -4.031 -11.861 1.00 0.00 C ATOM 343 CD PRO A 21 7.833 -4.696 -11.370 1.00 0.00 C ATOM 0 HA PRO A 21 7.746 -5.235 -14.611 1.00 0.00 H new ATOM 0 HB2 PRO A 21 10.249 -4.612 -13.606 1.00 0.00 H new ATOM 0 HB3 PRO A 21 9.015 -3.411 -13.933 1.00 0.00 H new ATOM 0 HG2 PRO A 21 9.973 -4.423 -11.326 1.00 0.00 H new ATOM 0 HG3 PRO A 21 9.075 -2.958 -11.673 1.00 0.00 H new ATOM 0 HD2 PRO A 21 8.036 -5.382 -10.548 1.00 0.00 H new ATOM 0 HD3 PRO A 21 7.119 -3.960 -11.002 1.00 0.00 H new ATOM 351 N GLN A 22 8.106 -7.737 -14.282 1.00 0.00 N ATOM 352 CA GLN A 22 8.598 -9.089 -14.481 1.00 0.00 C ATOM 353 C GLN A 22 9.310 -9.586 -13.221 1.00 0.00 C ATOM 354 O GLN A 22 10.532 -9.494 -13.117 1.00 0.00 O ATOM 355 CB GLN A 22 9.523 -9.162 -15.698 1.00 0.00 C ATOM 356 CG GLN A 22 9.714 -10.610 -16.156 1.00 0.00 C ATOM 357 CD GLN A 22 9.039 -10.850 -17.508 1.00 0.00 C ATOM 358 OE1 GLN A 22 8.404 -9.978 -18.077 1.00 0.00 O ATOM 359 NE2 GLN A 22 9.211 -12.078 -17.987 1.00 0.00 N ATOM 0 H GLN A 22 7.127 -7.598 -14.532 1.00 0.00 H new ATOM 0 HA GLN A 22 7.745 -9.740 -14.674 1.00 0.00 H new ATOM 0 HB2 GLN A 22 9.105 -8.571 -16.513 1.00 0.00 H new ATOM 0 HB3 GLN A 22 10.490 -8.724 -15.451 1.00 0.00 H new ATOM 0 HG2 GLN A 22 10.778 -10.834 -16.232 1.00 0.00 H new ATOM 0 HG3 GLN A 22 9.297 -11.289 -15.412 1.00 0.00 H new ATOM 0 HE21 GLN A 22 9.755 -12.760 -17.458 1.00 0.00 H new ATOM 0 HE22 GLN A 22 8.799 -12.338 -18.883 1.00 0.00 H new ATOM 368 N GLN A 23 8.514 -10.102 -12.295 1.00 0.00 N ATOM 369 CA GLN A 23 9.052 -10.613 -11.046 1.00 0.00 C ATOM 370 C GLN A 23 9.756 -11.952 -11.280 1.00 0.00 C ATOM 371 O GLN A 23 9.291 -12.991 -10.815 1.00 0.00 O ATOM 372 CB GLN A 23 7.954 -10.749 -9.990 1.00 0.00 C ATOM 373 CG GLN A 23 6.887 -11.752 -10.434 1.00 0.00 C ATOM 374 CD GLN A 23 5.513 -11.374 -9.876 1.00 0.00 C ATOM 375 OE1 GLN A 23 5.093 -11.836 -8.828 1.00 0.00 O ATOM 376 NE2 GLN A 23 4.840 -10.512 -10.632 1.00 0.00 N ATOM 0 H GLN A 23 7.501 -10.177 -12.385 1.00 0.00 H new ATOM 0 HA GLN A 23 9.785 -9.899 -10.670 1.00 0.00 H new ATOM 0 HB2 GLN A 23 8.391 -11.072 -9.045 1.00 0.00 H new ATOM 0 HB3 GLN A 23 7.493 -9.777 -9.812 1.00 0.00 H new ATOM 0 HG2 GLN A 23 6.845 -11.785 -11.523 1.00 0.00 H new ATOM 0 HG3 GLN A 23 7.159 -12.752 -10.095 1.00 0.00 H new ATOM 0 HE21 GLN A 23 5.251 -10.165 -11.498 1.00 0.00 H new ATOM 0 HE22 GLN A 23 3.913 -10.198 -10.346 1.00 0.00 H new ATOM 385 N ALA A 24 10.865 -11.883 -12.001 1.00 0.00 N ATOM 386 CA ALA A 24 11.637 -13.076 -12.303 1.00 0.00 C ATOM 387 C ALA A 24 12.670 -13.303 -11.197 1.00 0.00 C ATOM 388 O ALA A 24 12.645 -14.330 -10.520 1.00 0.00 O ATOM 389 CB ALA A 24 12.283 -12.932 -13.682 1.00 0.00 C ATOM 0 H ALA A 24 11.248 -11.019 -12.385 1.00 0.00 H new ATOM 0 HA ALA A 24 10.990 -13.953 -12.336 1.00 0.00 H new ATOM 0 HB1 ALA A 24 12.862 -13.827 -13.908 1.00 0.00 H new ATOM 0 HB2 ALA A 24 11.506 -12.802 -14.436 1.00 0.00 H new ATOM 0 HB3 ALA A 24 12.942 -12.063 -13.686 1.00 0.00 H new ATOM 395 N CYS A 25 13.554 -12.328 -11.048 1.00 0.00 N ATOM 396 CA CYS A 25 14.594 -12.408 -10.036 1.00 0.00 C ATOM 397 C CYS A 25 14.971 -10.984 -9.621 1.00 0.00 C ATOM 398 O CYS A 25 14.115 -10.211 -9.195 1.00 0.00 O ATOM 399 CB CYS A 25 15.806 -13.198 -10.531 1.00 0.00 C ATOM 400 SG CYS A 25 15.526 -14.991 -10.289 1.00 0.00 S ATOM 0 H CYS A 25 13.572 -11.478 -11.611 1.00 0.00 H new ATOM 0 HA CYS A 25 14.219 -12.951 -9.168 1.00 0.00 H new ATOM 0 HB2 CYS A 25 15.981 -12.988 -11.586 1.00 0.00 H new ATOM 0 HB3 CYS A 25 16.700 -12.885 -9.991 1.00 0.00 H new ATOM 0 HG CYS A 25 14.250 -15.238 -10.312 1.00 0.00 H new TER 406 CYS A 25